*HEADER    ANTIMICROBIAL PROTEIN                   22-JAN-20   6VL2              
*TITLE     STIGMURIN                                                             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: STIGMURIN;                                                 
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 OTHER_DETAILS: AMIDATED C-TERMINAL PORTION                           
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: TITYUS STIGMURUS;                               
*SOURCE   4 ORGANISM_TAXID: 50344                                                
*KEYWDS    SCORPION VENOM, ANTIMICROBIAL PEPTIDE, AMPHIPATHIC PEPTIDE, NON-      
*KEYWDS   2 DISULFIDE-BRIDGED PEPTIDE, ANTIMICROBIAL PROTEIN                     
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    S.C.S.RODRIGUES,J.M.RESENDE,R.M.ARAUJO,M.F.F.PEDROSA                  
*REVDAT   1   13-JAN-21 6VL2    0                                                
# Restraints file 1: restraint_file
		       Xplor-NIH version 2.36 
 
 C.D. Schwieters, J.J.  Kuszewski,       Progr. NMR Spectr. 48, 47-62 (2006). 
 N. Tjandra, and G.M. Clore              J. Magn. Res., 160, 66-74 (2003). 
 http://nmr.cit.nih.gov/xplor-nih        based on X-PLOR 3.851 by A.T. Brunger 

 User: ufgnmr       on: ps2.qui.uf(x86_64/Linux  )  at: 22-May-19 14:15:34
 X-PLOR>	remarks file  nmr/sa.inp 
 X-PLOR>remarks  Simulated annealing protocol for NMR structure determination. 
 X-PLOR>remarks  The starting structure for this protocol can be any structure with 
 X-PLOR>remarks  a reasonable geometry, such as randomly assigned torsion angles or 
 X-PLOR>remarks  extended strands. 
 X-PLOR>remarks  Author: Michael Nilges 
 X-PLOR> 
 X-PLOR>{====>} 
 X-PLOR>evaluate ($init_t = 1000 )       {*Initial simulated annealing temperature.*} 
 EVALUATE: symbol $INIT_T set to   1000.000     (real)
 X-PLOR>{====>} 
 X-PLOR>evaluate ($high_steps= 20000 )         {*Total number of steps at high temp.*} 
 EVALUATE: symbol $HIGH_STEPS set to    20000.0     (real)
 X-PLOR>{====>} 
 X-PLOR>evaluate ($cool_steps = 15000 )     {*Total number of steps during cooling.*} 
 EVALUATE: symbol $COOL_STEPS set to    15000.0     (real)
 X-PLOR> 
 X-PLOR>parameter                                        {*Read the parameter file.*} 
 PARRDR>{====>} 
 PARRDR>   @TOPPAR:protein.par 
 ASSFIL: file /usr/local/xplor-nih-2.36/toppar/protein.par opened.
 PARRDR>! 
 PARRDR>! xplor-nih protein parameter file, version 1.0 
 PARRDR>! 
 PARRDR>! This file is intended to work with the topology file protein-1.0.top 
 PARRDR>! 
 PARRDR>! This is a re-named copy of the file parallhdg_procheck.pro 
 PARRDR>! 
 PARRDR>! We've created this new filename in order to eliminate confusion 
 PARRDR>! between the various parameter/topology combinations that ship 
 PARRDR>! with xplor-nih.  It has version numbers, and will be updated 
 PARRDR>! along with the rest of the xplor-nih package. 
 PARRDR>! 
 PARRDR>! Its backbone bond lengths and angles are designed to agree with 
 PARRDR>! the Engh & Huber parameter set (reference below), which is used by 
 PARRDR>! PROCHECK, among other structure-validation programs. 
 PARRDR>! 
 PARRDR>! If you find errors, PLEASE let us know. 
 PARRDR>! 
 PARRDR> 
 PARRDR> 
 PARRDR> 
 PARRDR> 
 PARRDR>remark file protein-1.0.par 
 PARRDR>remark Changed version of parallhdg_new.pro so that the bond lengths and angles 
 PARRDR>remark agree with what PROCHECK expects. 
 PARRDR>remark JJK 9/14/98 
 PARRDR> 
 PARRDR>!   file parallhdg_new.pro 
 PARRDR>!   geometric energy function parameters for distance geometry and 
 PARRDR>!   simulated annealing.  Modified by G.M.C. to have sigma's of Param19x and parafloat 
 PARRDR> 
 PARRDR>set message off echo off end 
 PARRDR>end 
 X-PLOR> 
 X-PLOR>{====>} 
 X-PLOR>structure @STIG.psf end                     {*Read the structure file.*} 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/STIG.psf opened.
 STRUcture>PSF 
 REMARKS FILENAME="/home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_1/STIG.p"
 REMARKS Created with the command:
 REMARKS   ./seq2psf -amidate_cterm STIG.seq
 REMARKS DATE:13-May-19  18:31:12       created by user: ufgnmr
 XPLOR: current counts (number in parenthesis is maximum)
 NATOM=        269(MAXA=         400)  NBOND=        272(MAXB=         400)
 NTHETA=       496(MAXT=         800)  NGRP=         110(MAXGRP=       200)
 NPHI=          24(MAXP=         100)  NIMPHI=       143(MAXIMP=       200)  
 NDON=           0(MAXPAD=       100)  NACC=           0(MAXPAD=       100)
 NNB=          192(MAXNB=        200) 
 STRUcture> end                     {*Read the structure file.*} 
 X-PLOR> 
 X-PLOR>{====>} 
 X-PLOR>coordinates @template_STIG.pdb                  {*Read the coordinates.*} 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/template_STIG.pdb opened.
 COOR>REMARK FILENAME="/home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/templa" 
 COOR>REMARK produced by nmr/generate_template.inp 
 COOR>REMARK DATE:22-May-19  14:11:18       created by user: ufgnmr 
 COOR>ATOM      1  N   PHE     1      -5.828   2.918  -0.768  1.00  0.00 
 COOR>ATOM      2  HT1 PHE     1      -5.600   3.895  -1.039  1.00  0.00 
 X-PLOR>                  {*Read the coordinates.*} 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>noe 
 NOE>{====>} 
 NOE>   nres=3000             {*Estimate greater than the actual number of NOEs.*} 
 NOE: allocating space for    3000 restraints.
 NOE>   class all 
 NOE>{====>} 
 NOE>   @stig_C.tbl                           {*Read NOE distance ranges.*} 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/stig_C.tbl opened.
 NOE>assign (resid 1 and name HA) (resid 1 and name HB1) 5.000 3.2 0.0 ! 	 noesy_new.165 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 1 and name HD1) (resid 1 and name HB1) 3.400 1.6 0.0 ! 	 noesy_new.62 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 1 and name HB1) (resid 1 and name HD1) 5.000 3.2 0.0 ! 	 noesy_new.121 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 2 and name HA) (resid 2 and name HB1) 3.400 1.6 0.0 ! 	 noesy_new.166 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 2 and name HD1) (resid 2 and name HB1) 3.400 1.6 0.0 ! 	 noesy_new.61 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 2 and name HB1) (resid 2 and name HD1) 5.000 3.2 0.0 ! 	 noesy_new.122 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 2 and name HN) (resid 2 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.16 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 2 and name HN) (resid 2 and name HB1) 3.400 1.6 0.0 ! 	 noesy_new.17 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 2 and name HB1) (resid 2 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.120 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 3 and name HN) (resid 2 and name HA) 2.800 1.0 0.0 ! 	 noesy_new.15 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 2 and name HA) (resid 3 and name HN) 2.800 1.0 0.0 ! 	 noesy_new.105 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 3 and name HN) (resid 2 and name HB1) 5.000 3.2 0.0 ! 	 noesy_new.54 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 3 and name HA) (resid 3 and name HB1) 5.000 3.2 0.0 ! 	 noesy_new.167 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 3 and name HB1) (resid 3 and name HB2) 2.800 1.0 0.0 ! 	 noesy_new.169 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 3 and name HB2) (resid 3 and name HB1) 2.800 1.0 0.0 ! 	 noesy_new.179 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 3 and name HN) (resid 3 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.23 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 3 and name HA) (resid 3 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.104 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 3 and name HN) (resid 3 and name HB1) 5.000 3.2 0.0 ! 	 noesy_new.27 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 3 and name HN) (resid 3 and name HB2) 3.400 1.6 0.0 ! 	 noesy_new.28 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 3 and name HB2) (resid 3 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.95 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 4 and name HN) (resid 3 and name HA) 2.800 1.0 0.0 ! 	 noesy_new.42 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 3 and name HA) (resid 4 and name HN) 2.800 1.0 0.0 ! 	 noesy_new.101 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 4 and name HN) (resid 3 and name HB2) 3.400 1.6 0.0 ! 	 noesy_new.50 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 3 and name HB2) (resid 4 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.94 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 4 and name HA) (resid 4 and name HD1#) 5.000 3.2 0.0 ! 	 noesy_new.162 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      3 atoms have been selected out of    269
 NOE>assign (resid 4 and name HD2#) (resid 4 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.206 
 SELRPN:      3 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 4 and name HN) (resid 4 and name HA) 2.800 1.0 0.0 ! 	 noesy_new.43 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 4 and name HA) (resid 4 and name HN) 3.400 1.6 0.0 ! 	 noesy_new.100 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 4 and name HN) (resid 4 and name HB1) 5.000 3.2 0.0 ! 	 noesy_new.86 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 4 and name HB1) (resid 4 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.138 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 4 and name HN) (resid 4 and name HG) 2.800 1.0 0.0 ! 	 noesy_new.84 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 4 and name HG) (resid 4 and name HN) 3.400 1.6 0.0 ! 	 noesy_new.137 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 5 and name HG11) (resid 5 and name HG12) 2.800 1.0 0.0 ! 	 noesy_new.191 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 5 and name HG12) (resid 5 and name HG11) 2.800 1.0 0.0 ! 	 noesy_new.192 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 5 and name HA) (resid 5 and name HG2#) 5.000 3.2 0.0 ! 	 noesy_new.159 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      3 atoms have been selected out of    269
 NOE>assign (resid 5 and name HG2#) (resid 5 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.204 
 SELRPN:      3 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 5 and name HB) (resid 5 and name HG2#) 5.000 3.2 0.0 ! 	 noesy_new.195 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      3 atoms have been selected out of    269
 NOE>assign (resid 5 and name HN) (resid 5 and name HA) 3.400 1.6 0.0 ! 	 noesy_new.44 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 5 and name HA) (resid 5 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.99 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 5 and name HN) (resid 5 and name HB) 2.800 1.0 0.0 ! 	 noesy_new.69 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 5 and name HB) (resid 5 and name HN) 3.400 1.6 0.0 ! 	 noesy_new.136 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 5 and name HN) (resid 5 and name HG12) 5.000 3.2 0.0 ! 	 noesy_new.70 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 5 and name HG12) (resid 5 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.141 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 5 and name HN) (resid 5 and name HG2#) 5.000 3.2 0.0 ! 	 noesy_new.71 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      3 atoms have been selected out of    269
 NOE>assign (resid 6 and name HD1) (resid 5 and name HB) 3.400 1.6 0.0 ! 	 noesy_new.152 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 5 and name HB) (resid 6 and name HD1) 3.400 1.6 0.0 ! 	 noesy_new.207 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 5 and name HN) (resid 6 and name HD1) 5.000 3.2 0.0 ! 	 noesy_new.58 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 6 and name HA) (resid 6 and name HB1) 2.800 1.0 0.0 ! 	 noesy_new.148 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 6 and name HA) (resid 6 and name HB1) 3.400 1.6 0.0 ! 	 noesy_new.149 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 6 and name HB1) (resid 6 and name HA) 3.400 1.6 0.0 ! 	 noesy_new.198 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 6 and name HB1) (resid 6 and name HB2) 2.800 1.0 0.0 ! 	 noesy_new.184 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 6 and name HB2) (resid 6 and name HB1) 2.800 1.0 0.0 ! 	 noesy_new.185 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 6 and name HD1) (resid 6 and name HB2) 5.000 3.2 0.0 ! 	 noesy_new.150 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 6 and name HD2) (resid 6 and name HB2) 5.000 3.2 0.0 ! 	 noesy_new.151 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 6 and name HD2) (resid 6 and name HD1) 2.800 1.0 0.0 ! 	 noesy_new.180 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 6 and name HD1) (resid 6 and name HD2) 2.800 1.0 0.0 ! 	 noesy_new.181 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 6 and name HG1) (resid 6 and name HB1) 5.000 3.2 0.0 ! 	 noesy_new.182 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 6 and name HB1) (resid 6 and name HG1) 5.000 3.2 0.0 ! 	 noesy_new.183 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 6 and name HG1) (resid 6 and name HB2) 2.800 1.0 0.0 ! 	 noesy_new.186 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 6 and name HB2) (resid 6 and name HG1) 2.800 1.0 0.0 ! 	 noesy_new.187 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 6 and name HD2) (resid 6 and name HG1) 5.000 3.2 0.0 ! 	 noesy_new.153 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 6 and name HG1) (resid 6 and name HD2) 5.000 3.2 0.0 ! 	 noesy_new.208 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 6 and name HG2) (resid 6 and name HA) 3.400 1.6 0.0 ! 	 noesy_new.199 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 6 and name HG2) (resid 6 and name HD1) 5.000 3.2 0.0 ! 	 noesy_new.210 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 7 and name HN) (resid 6 and name HB2) 5.000 3.2 0.0 ! 	 noesy_new.68 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 7 and name HA) (resid 7 and name HB1) 5.000 3.2 0.0 ! 	 noesy_new.168 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 7 and name HB1) (resid 7 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.172 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 7 and name HB2) (resid 7 and name HB1) 2.800 1.0 0.0 ! 	 noesy_new.174 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 7 and name HB1) (resid 7 and name HB2) 2.800 1.0 0.0 ! 	 noesy_new.176 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 7 and name HN) (resid 7 and name HA) 3.400 1.6 0.0 ! 	 noesy_new.24 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 7 and name HA) (resid 7 and name HN) 3.400 1.6 0.0 ! 	 noesy_new.103 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 7 and name HN) (resid 7 and name HB1) 3.400 1.6 0.0 ! 	 noesy_new.25 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 7 and name HB1) (resid 7 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.96 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 7 and name HN) (resid 7 and name HB2) 5.000 3.2 0.0 ! 	 noesy_new.26 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 7 and name HB2) (resid 7 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.117 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HN) (resid 5 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.48 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HN) (resid 7 and name HB1) 5.000 3.2 0.0 ! 	 noesy_new.47 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 7 and name HB1) (resid 8 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.114 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 7 and name HN) (resid 8 and name HN) 3.400 1.6 0.0 ! 	 noesy_new.18 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HN) (resid 7 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.19 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HA) (resid 8 and name HB1) 5.000 3.2 0.0 ! 	 noesy_new.147 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HB1) (resid 8 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.200 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HA) (resid 8 and name HB2) 5.000 3.2 0.0 ! 	 noesy_new.143 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HB2) (resid 8 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.201 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HB2) (resid 8 and name HB1) 2.800 1.0 0.0 ! 	 noesy_new.0 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HB1) (resid 8 and name HB2) 2.800 1.0 0.0 ! 	 noesy_new.1 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HA) (resid 8 and name HD1#) 5.000 3.2 0.0 ! 	 noesy_new.161 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      3 atoms have been selected out of    269
 NOE>assign (resid 8 and name HD2#) (resid 8 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.211 
 SELRPN:      3 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HN) (resid 8 and name HA) 3.400 1.6 0.0 ! 	 noesy_new.29 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HA) (resid 8 and name HN) 3.400 1.6 0.0 ! 	 noesy_new.110 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HN) (resid 8 and name HB1) 3.400 1.6 0.0 ! 	 noesy_new.81 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HB1) (resid 8 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.127 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HN) (resid 8 and name HB2) 3.400 1.6 0.0 ! 	 noesy_new.88 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HB2) (resid 8 and name HN) 3.400 1.6 0.0 ! 	 noesy_new.128 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 9 and name HN) (resid 8 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.45 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HA) (resid 9 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.112 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 9 and name HN) (resid 8 and name HB1) 5.000 3.2 0.0 ! 	 noesy_new.75 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HB1) (resid 9 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.130 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 9 and name HN) (resid 8 and name HB2) 5.000 3.2 0.0 ! 	 noesy_new.85 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HB2) (resid 9 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.129 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 8 and name HN) (resid 9 and name HN) 3.400 1.6 0.0 ! 	 noesy_new.20 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 9 and name HN) (resid 8 and name HN) 2.800 1.0 0.0 ! 	 noesy_new.21 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 9 and name HA) (resid 9 and name HB) 5.000 3.2 0.0 ! 	 noesy_new.155 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 9 and name HB) (resid 9 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.212 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 9 and name HA) (resid 9 and name HG1#) 5.000 3.2 0.0 ! 	 noesy_new.145 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      3 atoms have been selected out of    269
 NOE>assign (resid 9 and name HG1#) (resid 9 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.203 
 SELRPN:      3 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 9 and name HB) (resid 9 and name HG1#) 5.000 3.2 0.0 ! 	 noesy_new.193 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      3 atoms have been selected out of    269
 NOE>assign (resid 9 and name HA) (resid 9 and name HG2#) 5.000 3.2 0.0 ! 	 noesy_new.157 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      3 atoms have been selected out of    269
 NOE>assign (resid 9 and name HB) (resid 9 and name HG2#) 5.000 3.2 0.0 ! 	 noesy_new.194 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      3 atoms have been selected out of    269
 NOE>assign (resid 9 and name HN) (resid 9 and name HA) 3.400 1.6 0.0 ! 	 noesy_new.22 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 9 and name HA) (resid 9 and name HN) 3.400 1.6 0.0 ! 	 noesy_new.92 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 9 and name HN) (resid 9 and name HB) 2.800 1.0 0.0 ! 	 noesy_new.76 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 9 and name HB) (resid 9 and name HN) 2.800 1.0 0.0 ! 	 noesy_new.125 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 9 and name HN) (resid 9 and name HG1#) 5.000 3.2 0.0 ! 	 noesy_new.74 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      3 atoms have been selected out of    269
 NOE>assign (resid 9 and name HG1#) (resid 9 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.126 
 SELRPN:      3 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 10 and name HN) (resid 9 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.59 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 10 and name HN) (resid 9 and name HB) 3.400 1.6 0.0 ! 	 noesy_new.78 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 10 and name HN) (resid 10 and name HA1) 2.800 1.0 0.0 ! 	 noesy_new.56 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 10 and name HA1) (resid 10 and name HN) 2.800 1.0 0.0 ! 	 noesy_new.90 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 10 and name HN) (resid 10 and name HA2) 2.800 1.0 0.0 ! 	 noesy_new.60 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 10 and name HA2) (resid 10 and name HN) 3.400 1.6 0.0 ! 	 noesy_new.91 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 10 and name HA2) (resid 11 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.98 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 10 and name HN) (resid 11 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.30 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 11 and name HN) (resid 10 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.31 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 11 and name HN) (resid 11 and name HA1) 2.800 1.0 0.0 ! 	 noesy_new.55 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 11 and name HA1) (resid 11 and name HN) 2.800 1.0 0.0 ! 	 noesy_new.97 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 12 and name HN) (resid 9 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.51 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 9 and name HA) (resid 12 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.93 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 12 and name HA) (resid 12 and name HB1) 5.000 3.2 0.0 ! 	 noesy_new.156 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 12 and name HA) (resid 12 and name HB2) 5.000 3.2 0.0 ! 	 noesy_new.144 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 12 and name HB1) (resid 12 and name HB2) 2.800 1.0 0.0 ! 	 noesy_new.188 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 12 and name HB2) (resid 12 and name HB1) 2.800 1.0 0.0 ! 	 noesy_new.189 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 12 and name HA) (resid 12 and name HD1#) 5.000 3.2 0.0 ! 	 noesy_new.160 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      3 atoms have been selected out of    269
 NOE>assign (resid 12 and name HD1#) (resid 12 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.205 
 SELRPN:      3 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 12 and name HG) (resid 12 and name HB1) 2.800 1.0 0.0 ! 	 noesy_new.2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 12 and name HG) (resid 12 and name HD1#) 5.000 3.2 0.0 ! 	 noesy_new.197 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      3 atoms have been selected out of    269
 NOE>assign (resid 12 and name HN) (resid 12 and name HA) 2.800 1.0 0.0 ! 	 noesy_new.40 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 12 and name HA) (resid 12 and name HN) 3.400 1.6 0.0 ! 	 noesy_new.109 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 12 and name HN) (resid 12 and name HB1) 2.800 1.0 0.0 ! 	 noesy_new.79 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 12 and name HB1) (resid 12 and name HN) 3.400 1.6 0.0 ! 	 noesy_new.131 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 12 and name HN) (resid 12 and name HB2) 5.000 3.2 0.0 ! 	 noesy_new.83 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 12 and name HB2) (resid 12 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.133 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 12 and name HN) (resid 12 and name HG) 3.400 1.6 0.0 ! 	 noesy_new.82 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 12 and name HG) (resid 12 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.132 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 12 and name HN) (resid 13 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.33 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 13 and name HN) (resid 12 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.34 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 13 and name HA) (resid 13 and name HB) 5.000 3.2 0.0 ! 	 noesy_new.154 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 13 and name HB) (resid 13 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.209 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 13 and name HA) (resid 13 and name HG12) 5.000 3.2 0.0 ! 	 noesy_new.146 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 13 and name HG12) (resid 13 and name HG11) 2.800 1.0 0.0 ! 	 noesy_new.3 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 13 and name HG11) (resid 13 and name HG12) 2.800 1.0 0.0 ! 	 noesy_new.190 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 13 and name HA) (resid 13 and name HG2#) 5.000 3.2 0.0 ! 	 noesy_new.158 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      3 atoms have been selected out of    269
 NOE>assign (resid 13 and name HB) (resid 13 and name HG2#) 5.000 3.2 0.0 ! 	 noesy_new.196 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      3 atoms have been selected out of    269
 NOE>assign (resid 13 and name HN) (resid 13 and name HA) 3.400 1.6 0.0 ! 	 noesy_new.39 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 13 and name HA) (resid 13 and name HN) 3.400 1.6 0.0 ! 	 noesy_new.89 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 13 and name HN) (resid 13 and name HB) 2.800 1.0 0.0 ! 	 noesy_new.65 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 13 and name HB) (resid 13 and name HN) 2.800 1.0 0.0 ! 	 noesy_new.123 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 13 and name HN) (resid 13 and name HG11) 3.400 1.6 0.0 ! 	 noesy_new.66 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 13 and name HG11) (resid 13 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.124 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 13 and name HN) (resid 13 and name HG12) 5.000 3.2 0.0 ! 	 noesy_new.67 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 14 and name HN) (resid 11 and name HA1) 5.000 3.2 0.0 ! 	 noesy_new.57 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 14 and name HN) (resid 13 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.52 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 13 and name HA) (resid 14 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.116 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 14 and name HN) (resid 13 and name HB) 3.400 1.6 0.0 ! 	 noesy_new.80 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 13 and name HB) (resid 14 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.135 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 14 and name HN) (resid 13 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.32 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 13 and name HN) (resid 14 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.35 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 14 and name HA) (resid 14 and name HB1) 3.400 1.6 0.0 ! 	 noesy_new.170 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 14 and name HB1) (resid 14 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.171 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 14 and name HB2) (resid 14 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.173 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 14 and name HB2) (resid 14 and name HB1) 2.800 1.0 0.0 ! 	 noesy_new.175 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 14 and name HB1) (resid 14 and name HB2) 2.800 1.0 0.0 ! 	 noesy_new.177 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 14 and name HN) (resid 14 and name HA) 3.400 1.6 0.0 ! 	 noesy_new.7 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 14 and name HA) (resid 14 and name HN) 3.400 1.6 0.0 ! 	 noesy_new.107 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 14 and name HN) (resid 14 and name HB1) 5.000 3.2 0.0 ! 	 noesy_new.8 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 14 and name HB1) (resid 14 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.108 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 14 and name HN) (resid 14 and name HB2) 5.000 3.2 0.0 ! 	 noesy_new.9 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 14 and name HB2) (resid 14 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.178 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 15 and name HN) (resid 14 and name HB1) 5.000 3.2 0.0 ! 	 noesy_new.49 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 15 and name HN) (resid 14 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.5 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 14 and name HN) (resid 15 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.6 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 15 and name HA) (resid 15 and name HB#) 3.400 1.6 0.0 ! 	 noesy_new.142 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      3 atoms have been selected out of    269
 NOE>assign (resid 15 and name HB#) (resid 15 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.202 
 SELRPN:      3 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 15 and name HN) (resid 15 and name HA) 2.800 1.0 0.0 ! 	 noesy_new.4 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 15 and name HA) (resid 15 and name HN) 3.400 1.6 0.0 ! 	 noesy_new.102 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 15 and name HN) (resid 15 and name HB#) 5.000 3.2 0.0 ! 	 noesy_new.72 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      3 atoms have been selected out of    269
 NOE>assign (resid 15 and name HB#) (resid 15 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.139 
 SELRPN:      3 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 16 and name HN) (resid 13 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.53 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 13 and name HA) (resid 16 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.115 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 16 and name HN) (resid 15 and name HA) 5.000 3.2 0.0 ! 	 noesy_new.46 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 15 and name HA) (resid 16 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.113 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 16 and name HN) (resid 15 and name HB#) 5.000 3.2 0.0 ! 	 noesy_new.73 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      3 atoms have been selected out of    269
 NOE>assign (resid 15 and name HB#) (resid 16 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.140 
 SELRPN:      3 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 15 and name HN) (resid 16 and name HN) 3.400 1.6 0.0 ! 	 noesy_new.10 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 16 and name HN) (resid 15 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.11 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 16 and name HA) (resid 16 and name HB1) 5.000 3.2 0.0 ! 	 noesy_new.163 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 16 and name HA) (resid 16 and name HB2) 5.000 3.2 0.0 ! 	 noesy_new.164 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 16 and name HD1) (resid 16 and name HB1) 5.000 3.2 0.0 ! 	 noesy_new.64 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 16 and name HD1) (resid 16 and name HB2) 5.000 3.2 0.0 ! 	 noesy_new.63 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 16 and name HN) (resid 16 and name HA) 2.800 1.0 0.0 ! 	 noesy_new.12 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 16 and name HA) (resid 16 and name HN) 2.800 1.0 0.0 ! 	 noesy_new.106 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 16 and name HN) (resid 16 and name HB1) 3.400 1.6 0.0 ! 	 noesy_new.13 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 16 and name HB1) (resid 16 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.118 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 16 and name HN) (resid 16 and name HB2) 2.800 1.0 0.0 ! 	 noesy_new.14 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 16 and name HB2) (resid 16 and name HN) 3.400 1.6 0.0 ! 	 noesy_new.119 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 17 and name HN) (resid 17 and name HA) 2.800 1.0 0.0 ! 	 noesy_new.41 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 17 and name HA) (resid 17 and name HN) 2.800 1.0 0.0 ! 	 noesy_new.111 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 17 and name HN) (resid 17 and name HB1) 3.400 1.6 0.0 ! 	 noesy_new.77 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 17 and name HB1) (resid 17 and name HN) 5.000 3.2 0.0 ! 	 noesy_new.134 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 17 and name H1) (resid 17 and name HN) 5.000 3.2 0.0 ! 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 17 and name H1) (resid 17 and name HB1) 5.000 3.2 0.0 ! 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>assign (resid 17 and name H1) (resid 17 and name H2) 2.800 1.0 0.0 ! 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 NOE>                           {*Read NOE distance ranges.*} 
 NOE>{* @il8_hbonds.tbl *} 
 NOE>end 
 X-PLOR> 
 X-PLOR>{====>} 
 X-PLOR>restraints dihedral 
 DIHEDRAL>   nass = 1000 
 %CSTRAN: allocating space for    1000 assignments.
 DIHEDRAL>   @dihe_stig_c.tbl                 {*Read dihedral angle restraints.*} 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/dihe_stig_c.tbl opened.
 DIHEDRAL>!!Dihedral angle restrains for stig based on HA-CA-HN-N-CB chemical shifts - residues 2 to 16 
 DIHEDRAL>!!13/05/2019 
 DIHEDRAL>!!Phi restraints:  for peptide stig 
 DIHEDRAL>!!Phe-2 
 DIHEDRAL>!!assign (resid 1 and name c)   (resid 2 and name n) 
 DIHEDRAL>!!      (resid 2 and name ca)  (resid 2 and name c)   1.0 -116.513 10.000 2 
 DIHEDRAL>!!Ser-3 
 DIHEDRAL>!!assign (resid 2 and name c)   (resid 3 and name n) 
 DIHEDRAL>       (resid 3 and name ca)  (resid 3 and name c)   1.0 -96.411 10.000 2 
 %DIHEDRAL-ERR: unrecognized command:
        (r
        ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 
         ^^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 
               ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and 
                 ^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name 
                     ^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name ca)
                          ^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name ca) 
                            ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name ca)  (r
                               ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name ca)  (resid 
                                ^^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name ca)  (resid 3 
                                      ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name ca)  (resid 3 and 
                                        ^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name ca)  (resid 3 and name 
                                            ^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name ca)  (resid 3 and name c)
                                                 ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name ca)  (resid 3 and name c) 
                                                  ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name ca)  (resid 3 and name c)   1.0 
                                                      ^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name ca)  (resid 3 and name c)   1.0 -96.411 
                                                          ^^^^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name ca)  (resid 3 and name c)   1.0 -96.411 10.000 
                                                                  ^^^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name ca)  (resid 3 and name c)   1.0 -96.411 10.000 2 
                                                                         ^
 DIHEDRAL>!!Leu-4 
 DIHEDRAL>!!assign (resid 3 and name c)   (resid 4 and name n) 
 DIHEDRAL>       (resid 4 and name ca)  (resid 4 and name c)   1.0 -85.932 10.000 2 
 %DIHEDRAL-ERR: unrecognized command:
        (r
        ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 
         ^^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 
               ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and 
                 ^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name 
                     ^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name ca)
                          ^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name ca) 
                            ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name ca)  (r
                               ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name ca)  (resid 
                                ^^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name ca)  (resid 4 
                                      ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name ca)  (resid 4 and 
                                        ^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name ca)  (resid 4 and name 
                                            ^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name ca)  (resid 4 and name c)
                                                 ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name ca)  (resid 4 and name c) 
                                                  ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name ca)  (resid 4 and name c)   1.0 
                                                      ^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name ca)  (resid 4 and name c)   1.0 -85.932 
                                                          ^^^^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name ca)  (resid 4 and name c)   1.0 -85.932 10.000 
                                                                  ^^^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name ca)  (resid 4 and name c)   1.0 -85.932 10.000 2 
                                                                         ^
 DIHEDRAL>!!Ile-5 
 DIHEDRAL>assign (resid 4 and name c)   (resid 5 and name n) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 5 and name ca)  (resid 5 and name c)   1.0 -64.730 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Pro-6 
 DIHEDRAL>assign (resid 5 and name c)   (resid 6 and name n) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 6 and name ca)  (resid 6 and name c)   1.0 -67.584 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Ser-7 
 DIHEDRAL>assign (resid 6 and name c)   (resid 7 and name n) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 7 and name ca)  (resid 7 and name c)   1.0 -70.065 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Leu-8 
 DIHEDRAL>assign (resid 7 and name c)   (resid 8 and name n) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 8 and name ca)  (resid 8 and name c)   1.0 -62.677 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Val-9 
 DIHEDRAL>assign (resid 8 and name c)   (resid 9 and name n) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 9 and name ca)  (resid 9 and name c)   1.0 -62.816 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Gly-10 
 DIHEDRAL>assign (resid 9 and name c)   (resid 10 and name n) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 10 and name ca)  (resid 10 and name c)   1.0 -66.248 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Gly-11 
 DIHEDRAL>assign (resid 10 and name c)   (resid 11 and name n) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 11 and name ca)  (resid 11 and name c)   1.0 -65.944 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Leu-12 
 DIHEDRAL>assign (resid 11 and name c)   (resid 12 and name n) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 12 and name ca)  (resid 12 and name c)   1.0 -64.207 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Ile-13 
 DIHEDRAL>assign (resid 12 and name c)   (resid 13 and name n) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 13 and name ca)  (resid 13 and name c)   1.0 -63.327 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Ser-14 
 DIHEDRAL>assign (resid 13 and name c)   (resid 14 and name n) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 14 and name ca)  (resid 14 and name c)   1.0 -61.207 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Ala-15 
 DIHEDRAL>assign (resid 14 and name c)   (resid 15 and name n) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 15 and name ca)  (resid 15 and name c)   1.0 -64.615 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Phe-16 
 DIHEDRAL>assign (resid 15 and name c)   (resid 16 and name n) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 16 and name ca)  (resid 16 and name c)   1.0 -73.219 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL> 
 DIHEDRAL>!!Psi restraints:  for peptide stig 
 DIHEDRAL>!!Phe-2 
 DIHEDRAL>!!assign (resid 2 and name n)  (resid 2 and name ca) 
 DIHEDRAL>!!       (resid 2 and name c)  (resid 3 and name n )   1.0 144.695 10.000 2 
 DIHEDRAL>!!Ser-3 
 DIHEDRAL>!!assign (resid 3 and name n)  (resid 3 and name ca) 
 DIHEDRAL>       (resid 3 and name c)  (resid 4 and name n )   1.0 134.136 10.000 2 
 %DIHEDRAL-ERR: unrecognized command:
        (r
        ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 
         ^^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 
               ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and 
                 ^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name 
                     ^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name c)
                          ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name c) 
                           ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name c)  (r
                              ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name c)  (resid 
                               ^^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name c)  (resid 4 
                                     ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name c)  (resid 4 and 
                                       ^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name c)  (resid 4 and name 
                                           ^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name c)  (resid 4 and name n 
                                                ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name c)  (resid 4 and name n ) 
                                                  ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name c)  (resid 4 and name n )   1.0 
                                                      ^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name c)  (resid 4 and name n )   1.0 134.136 
                                                          ^^^^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name c)  (resid 4 and name n )   1.0 134.136 10.000 
                                                                  ^^^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 3 and name c)  (resid 4 and name n )   1.0 134.136 10.000 2 
                                                                         ^
 DIHEDRAL>!!Leu-4 
 DIHEDRAL>!!assign (resid 4 and name n)  (resid 4 and name ca) 
 DIHEDRAL>       (resid 4 and name c)  (resid 5 and name n )   1.0 -14.698 10.000 2 
 %DIHEDRAL-ERR: unrecognized command:
        (r
        ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 
         ^^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 
               ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and 
                 ^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name 
                     ^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name c)
                          ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name c) 
                           ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name c)  (r
                              ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name c)  (resid 
                               ^^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name c)  (resid 5 
                                     ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name c)  (resid 5 and 
                                       ^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name c)  (resid 5 and name 
                                           ^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name c)  (resid 5 and name n 
                                                ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name c)  (resid 5 and name n ) 
                                                  ^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name c)  (resid 5 and name n )   1.0 
                                                      ^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name c)  (resid 5 and name n )   1.0 -14.698 
                                                          ^^^^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name c)  (resid 5 and name n )   1.0 -14.698 10.000 
                                                                  ^^^^^^
 %DIHEDRAL-ERR: unrecognized command:
        (resid 4 and name c)  (resid 5 and name n )   1.0 -14.698 10.000 2 
                                                                         ^
 DIHEDRAL>!!Ile-5 
 DIHEDRAL>assign (resid 5 and name n)  (resid 5 and name ca) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 5 and name c)  (resid 6 and name n )   1.0 145.066 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Pro-6 
 DIHEDRAL>assign (resid 6 and name n)  (resid 6 and name ca) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 6 and name c)  (resid 7 and name n )   1.0 147.356 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Ser-7 
 DIHEDRAL>assign (resid 7 and name n)  (resid 7 and name ca) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 7 and name c)  (resid 8 and name n )   1.0 -31.762 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Leu-8 
 DIHEDRAL>assign (resid 8 and name n)  (resid 8 and name ca) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 8 and name c)  (resid 9 and name n )   1.0 -47.575 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Val-9 
 DIHEDRAL>assign (resid 9 and name n)  (resid 9  and name ca) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 9 and name c)  (resid 10 and name n )  1.0 -43.023 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Gly-10 
 DIHEDRAL>assign (resid 10 and name n)  (resid 10 and name ca) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 10 and name c)  (resid 11 and name n ) 1.0 -39.305 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Gly-11 
 DIHEDRAL>assign (resid 11 and name n)  (resid 11 and name ca) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 11 and name c)  (resid 12 and name n )   1.0 -41.175 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Leu-12 
 DIHEDRAL>assign (resid 12 and name n)  (resid 12 and name ca) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 12 and name c)  (resid 13 and name n )   1.0 -36.906 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Ile-13 
 DIHEDRAL>assign (resid 13 and name n)  (resid 13 and name ca) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 13 and name c)  (resid 14 and name n )   1.0 -44.299 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Ser-14 
 DIHEDRAL>assign (resid 14 and name n)  (resid 14 and name ca) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 14 and name c)  (resid 15 and name n )   1.0 -43.460 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Ala-15 
 DIHEDRAL>assign (resid 15 and name n)  (resid 15 and name ca) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 15 and name c)  (resid 16 and name n )   1.0 -40.049 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>!!Phe-16 
 DIHEDRAL>assign (resid 16 and name n)  (resid 16 and name ca) 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 SELRPN>       (resid 16 and name c)  (resid 17 and name n )   1.0 -29.013 10.000 2 
 SELRPN:      1 atoms have been selected out of    269
 SELRPN:      1 atoms have been selected out of    269
 DIHEDRAL>                 {*Read dihedral angle restraints.*} 
 DIHEDRAL>end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{* Reduce the scaling factor on the force applied to disulfide            *} 
 X-PLOR>{* bonds and angles from 1000.0 to 100.0 in order to reduce computation instability. *} 
 X-PLOR>parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 100. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 50. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>flags exclude * include bonds angle impr vdw noe cdih end 
 X-PLOR> 
 X-PLOR>                        {*Friction coefficient for MD heatbath, in 1/ps.   *} 
 X-PLOR>vector do (fbeta=10) (all) 
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>                        {*Uniform heavy masses to speed molecular dynamics.*} 
 X-PLOR>vector do (mass=100) (all) 
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>noe                             {*Parameters for NOE effective energy term.*} 
 NOE>  ceiling=1000 
 NOE>  averaging  * cent 
 NOE>  potential  * soft 
 NOE>  scale      * 50. 
 NOE>  sqoffset   * 0.0 
 NOE>  sqconstant * 1.0 
 NOE>  sqexponent * 2 
 NOE>  soexponent * 1 
 NOE>  asymptote  * 0.1                         {*Initial value--modified later.*} 
 NOE>  rswitch    * 0.5 
 NOE>end 
 X-PLOR> 
 X-PLOR>parameter                       {*Parameters for the repulsive energy term.*} 
 PARRDR>    nbonds 
 NBDSET>      repel=1.                   {*Initial value for repel--modified later.*} 
 NBDSET>      rexp=2 irexp=2 rcon=1. 
 NBDSET>      nbxmod=3 
 NBDSET>      wmin=0.01 
 NBDSET>      cutnb=4.5 ctonnb=2.99 ctofnb=3. 
 NBDSET>      tolerance=0.5 
 NBDSET>   end 
 PARRDR>end 
 X-PLOR> 
 X-PLOR>restraints dihedral 
 DIHEDRAL>      scale=5. 
 DIHEDRAL>end 
 X-PLOR> 
 X-PLOR>{====>} 
 X-PLOR>evaluate ($end_count=100)         {*Loop through a family of 100 structures.*} 
 EVALUATE: symbol $END_COUNT set to   100.0000     (real)
 X-PLOR> 
 X-PLOR>coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>evaluate ($count = 0) 
 EVALUATE: symbol $COUNT set to    0.00000     (real)
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.163439445E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00508      0.05748      0.24786
         ang. mom. [amu A/ps]  :   8451.39492 -15391.36894 -35182.70341
         kin. ener. [Kcal/mol] :      2.08195
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1597.462        E(kin)=817.933       temperature=1020.081   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1960.270        E(kin)=802.710       temperature=1001.096   |
 | Etotal =1157.560   grad(E)=63.012     E(BOND)=264.347    E(ANGL)=373.987    |
 | E(IMPR)=90.644     E(VDW )=11.704     E(CDIH)=139.695    E(NOE )=277.183    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1832.206        E(kin)=821.147       temperature=1024.089   |
 | Etotal =1011.060   grad(E)=58.753     E(BOND)=188.440    E(ANGL)=375.865    |
 | E(IMPR)=111.070    E(VDW )=16.174     E(CDIH)=105.958    E(NOE )=213.553    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1794.595        E(kin)=831.041       temperature=1036.429   |
 | Etotal =963.553    grad(E)=55.459     E(BOND)=215.928    E(ANGL)=343.938    |
 | E(IMPR)=90.634     E(VDW )=23.482     E(CDIH)=96.517     E(NOE )=193.054    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1746.363        E(kin)=830.453       temperature=1035.695   |
 | Etotal =915.910    grad(E)=57.999     E(BOND)=201.875    E(ANGL)=322.372    |
 | E(IMPR)=91.445     E(VDW )=23.772     E(CDIH)=92.240     E(NOE )=184.207    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1732.154        E(kin)=808.628       temperature=1008.476   |
 | Etotal =923.526    grad(E)=55.323     E(BOND)=198.127    E(ANGL)=350.430    |
 | E(IMPR)=82.695     E(VDW )=25.993     E(CDIH)=88.651     E(NOE )=177.630    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1684.247        E(kin)=809.379       temperature=1009.413   |
 | Etotal =874.868    grad(E)=53.806     E(BOND)=186.149    E(ANGL)=338.174    |
 | E(IMPR)=103.729    E(VDW )=23.952     E(CDIH)=71.217     E(NOE )=151.647    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1690.425        E(kin)=855.374       temperature=1066.775   |
 | Etotal =835.052    grad(E)=55.660     E(BOND)=210.349    E(ANGL)=314.184    |
 | E(IMPR)=64.140     E(VDW )=21.959     E(CDIH)=80.361     E(NOE )=144.059    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1710.735        E(kin)=755.115       temperature=941.737    |
 | Etotal =955.620    grad(E)=59.454     E(BOND)=233.907    E(ANGL)=379.975    |
 | E(IMPR)=92.605     E(VDW )=19.740     E(CDIH)=78.903     E(NOE )=150.490    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1713.053        E(kin)=778.568       temperature=970.986    |
 | Etotal =934.485    grad(E)=56.409     E(BOND)=212.776    E(ANGL)=416.930    |
 | E(IMPR)=68.811     E(VDW )=19.082     E(CDIH)=94.477     E(NOE )=122.410    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1739.363        E(kin)=780.500       temperature=973.396    |
 | Etotal =958.864    grad(E)=54.989     E(BOND)=193.038    E(ANGL)=384.320    |
 | E(IMPR)=124.283    E(VDW )=18.026     E(CDIH)=104.703    E(NOE )=134.494    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1761.575        E(kin)=813.568       temperature=1014.637   |
 | Etotal =948.007    grad(E)=57.190     E(BOND)=216.087    E(ANGL)=399.304    |
 | E(IMPR)=100.877    E(VDW )=19.479     E(CDIH)=96.409     E(NOE )=115.852    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1679.175        E(kin)=868.754       temperature=1083.462   |
 | Etotal =810.421    grad(E)=54.477     E(BOND)=193.798    E(ANGL)=350.443    |
 | E(IMPR)=104.332    E(VDW )=21.071     E(CDIH)=51.022     E(NOE )=89.755     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1541.148        E(kin)=802.791       temperature=1001.197   |
 | Etotal =738.357    grad(E)=55.530     E(BOND)=167.241    E(ANGL)=366.344    |
 | E(IMPR)=92.536     E(VDW )=17.439     E(CDIH)=56.686     E(NOE )=38.110     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1564.915        E(kin)=852.252       temperature=1062.881   |
 | Etotal =712.663    grad(E)=52.815     E(BOND)=169.231    E(ANGL)=321.296    |
 | E(IMPR)=103.605    E(VDW )=16.718     E(CDIH)=71.288     E(NOE )=30.525     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1565.215        E(kin)=803.377       temperature=1001.928   |
 | Etotal =761.838    grad(E)=54.273     E(BOND)=198.765    E(ANGL)=344.119    |
 | E(IMPR)=105.115    E(VDW )=18.390     E(CDIH)=65.687     E(NOE )=29.761     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1533.379        E(kin)=788.514       temperature=983.391    |
 | Etotal =744.865    grad(E)=53.804     E(BOND)=210.751    E(ANGL)=360.725    |
 | E(IMPR)=74.356     E(VDW )=18.661     E(CDIH)=64.169     E(NOE )=16.203     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1534.059        E(kin)=787.945       temperature=982.682    |
 | Etotal =746.114    grad(E)=52.618     E(BOND)=197.881    E(ANGL)=362.646    |
 | E(IMPR)=77.791     E(VDW )=21.273     E(CDIH)=53.517     E(NOE )=33.006     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1519.214        E(kin)=788.026       temperature=982.783    |
 | Etotal =731.187    grad(E)=54.450     E(BOND)=192.229    E(ANGL)=360.078    |
 | E(IMPR)=80.454     E(VDW )=22.286     E(CDIH)=60.544     E(NOE )=15.597     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1488.528        E(kin)=784.780       temperature=978.734    |
 | Etotal =703.748    grad(E)=54.019     E(BOND)=196.154    E(ANGL)=334.577    |
 | E(IMPR)=67.577     E(VDW )=19.859     E(CDIH)=52.155     E(NOE )=33.426     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1505.706        E(kin)=760.267       temperature=948.163    |
 | Etotal =745.439    grad(E)=55.399     E(BOND)=196.917    E(ANGL)=359.686    |
 | E(IMPR)=93.873     E(VDW )=21.389     E(CDIH)=42.127     E(NOE )=31.447     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1474.990        E(kin)=813.163       temperature=1014.132   |
 | Etotal =661.827    grad(E)=52.174     E(BOND)=159.307    E(ANGL)=323.473    |
 | E(IMPR)=73.318     E(VDW )=23.494     E(CDIH)=49.737     E(NOE )=32.498     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1561.281        E(kin)=751.788       temperature=937.588    |
 | Etotal =809.494    grad(E)=55.232     E(BOND)=199.620    E(ANGL)=353.319    |
 | E(IMPR)=120.428    E(VDW )=25.064     E(CDIH)=91.165     E(NOE )=19.898     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1591.965        E(kin)=803.172       temperature=1001.671   |
 | Etotal =788.793    grad(E)=56.362     E(BOND)=182.111    E(ANGL)=405.268    |
 | E(IMPR)=73.789     E(VDW )=27.379     E(CDIH)=74.608     E(NOE )=25.637     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1558.710        E(kin)=831.283       temperature=1036.731   |
 | Etotal =727.427    grad(E)=56.329     E(BOND)=211.974    E(ANGL)=300.715    |
 | E(IMPR)=87.917     E(VDW )=28.852     E(CDIH)=70.912     E(NOE )=27.056     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1597.730        E(kin)=769.185       temperature=959.285    |
 | Etotal =828.545    grad(E)=57.316     E(BOND)=194.084    E(ANGL)=380.443    |
 | E(IMPR)=89.266     E(VDW )=34.837     E(CDIH)=92.497     E(NOE )=37.417     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1623.156        E(kin)=770.975       temperature=961.518    |
 | Etotal =852.181    grad(E)=58.731     E(BOND)=227.744    E(ANGL)=374.369    |
 | E(IMPR)=86.040     E(VDW )=41.415     E(CDIH)=84.885     E(NOE )=37.728     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1648.666        E(kin)=797.969       temperature=995.182    |
 | Etotal =850.697    grad(E)=60.188     E(BOND)=223.183    E(ANGL)=369.443    |
 | E(IMPR)=107.648    E(VDW )=44.159     E(CDIH)=73.836     E(NOE )=32.428     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1613.582        E(kin)=830.556       temperature=1035.824   |
 | Etotal =783.026    grad(E)=54.809     E(BOND)=174.196    E(ANGL)=360.909    |
 | E(IMPR)=101.854    E(VDW )=44.373     E(CDIH)=75.394     E(NOE )=26.300     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1650.415        E(kin)=794.707       temperature=991.115    |
 | Etotal =855.708    grad(E)=59.877     E(BOND)=229.529    E(ANGL)=380.560    |
 | E(IMPR)=97.286     E(VDW )=44.007     E(CDIH)=84.955     E(NOE )=19.371     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1618.557        E(kin)=777.321       temperature=969.432    |
 | Etotal =841.235    grad(E)=59.207     E(BOND)=213.352    E(ANGL)=375.319    |
 | E(IMPR)=125.969    E(VDW )=38.922     E(CDIH)=64.967     E(NOE )=22.706     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1615.862        E(kin)=815.717       temperature=1017.318   |
 | Etotal =800.145    grad(E)=55.801     E(BOND)=212.420    E(ANGL)=349.674    |
 | E(IMPR)=113.477    E(VDW )=32.958     E(CDIH)=80.004     E(NOE )=11.613     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1612.553        E(kin)=770.660       temperature=961.125    |
 | Etotal =841.892    grad(E)=58.818     E(BOND)=214.003    E(ANGL)=361.037    |
 | E(IMPR)=113.608    E(VDW )=29.038     E(CDIH)=107.681    E(NOE )=16.525     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1618.687        E(kin)=822.978       temperature=1026.373   |
 | Etotal =795.709    grad(E)=56.557     E(BOND)=196.359    E(ANGL)=365.295    |
 | E(IMPR)=96.557     E(VDW )=25.949     E(CDIH)=90.658     E(NOE )=20.891     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1545.103        E(kin)=806.628       temperature=1005.982   |
 | Etotal =738.475    grad(E)=55.415     E(BOND)=191.275    E(ANGL)=335.186    |
 | E(IMPR)=97.117     E(VDW )=21.152     E(CDIH)=72.779     E(NOE )=20.966     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1541.889        E(kin)=825.325       temperature=1029.299   |
 | Etotal =716.564    grad(E)=56.237     E(BOND)=218.848    E(ANGL)=311.673    |
 | E(IMPR)=81.401     E(VDW )=15.705     E(CDIH)=73.448     E(NOE )=15.489     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1558.099        E(kin)=784.130       temperature=977.924    |
 | Etotal =773.969    grad(E)=58.711     E(BOND)=218.508    E(ANGL)=365.337    |
 | E(IMPR)=83.005     E(VDW )=15.298     E(CDIH)=69.333     E(NOE )=22.488     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1610.023        E(kin)=755.987       temperature=942.825    |
 | Etotal =854.036    grad(E)=59.996     E(BOND)=227.326    E(ANGL)=413.201    |
 | E(IMPR)=92.169     E(VDW )=17.103     E(CDIH)=86.105     E(NOE )=18.133     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1597.276        E(kin)=831.157       temperature=1036.573   |
 | Etotal =766.119    grad(E)=57.595     E(BOND)=206.889    E(ANGL)=352.920    |
 | E(IMPR)=103.554    E(VDW )=19.804     E(CDIH)=64.979     E(NOE )=17.973     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1573.033        E(kin)=770.050       temperature=960.364    |
 | Etotal =802.983    grad(E)=59.892     E(BOND)=239.770    E(ANGL)=331.511    |
 | E(IMPR)=136.132    E(VDW )=22.938     E(CDIH)=50.410     E(NOE )=22.221     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1547.128        E(kin)=783.006       temperature=976.521    |
 | Etotal =764.122    grad(E)=57.546     E(BOND)=218.290    E(ANGL)=356.419    |
 | E(IMPR)=94.111     E(VDW )=23.536     E(CDIH)=44.483     E(NOE )=27.284     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1572.604        E(kin)=787.023       temperature=981.531    |
 | Etotal =785.581    grad(E)=59.090     E(BOND)=207.963    E(ANGL)=398.122    |
 | E(IMPR)=81.095     E(VDW )=22.275     E(CDIH)=45.553     E(NOE )=30.573     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1556.188        E(kin)=774.047       temperature=965.348    |
 | Etotal =782.141    grad(E)=57.562     E(BOND)=198.966    E(ANGL)=414.699    |
 | E(IMPR)=71.066     E(VDW )=23.868     E(CDIH)=43.162     E(NOE )=30.380     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1602.516        E(kin)=824.525       temperature=1028.303   |
 | Etotal =777.990    grad(E)=60.058     E(BOND)=246.889    E(ANGL)=369.271    |
 | E(IMPR)=78.915     E(VDW )=25.501     E(CDIH)=35.338     E(NOE )=22.076     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1614.389        E(kin)=795.362       temperature=991.932    |
 | Etotal =819.027    grad(E)=58.996     E(BOND)=263.960    E(ANGL)=364.649    |
 | E(IMPR)=90.435     E(VDW )=27.260     E(CDIH)=48.299     E(NOE )=24.424     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1595.343        E(kin)=790.468       temperature=985.828    |
 | Etotal =804.875    grad(E)=60.783     E(BOND)=245.379    E(ANGL)=370.027    |
 | E(IMPR)=94.895     E(VDW )=27.309     E(CDIH)=44.483     E(NOE )=22.781     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1593.823        E(kin)=813.043       temperature=1013.982   |
 | Etotal =780.780    grad(E)=58.534     E(BOND)=216.749    E(ANGL)=384.310    |
 | E(IMPR)=81.163     E(VDW )=25.965     E(CDIH)=47.096     E(NOE )=25.498     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1586.804        E(kin)=808.514       temperature=1008.334   |
 | Etotal =778.290    grad(E)=58.020     E(BOND)=215.481    E(ANGL)=361.847    |
 | E(IMPR)=83.792     E(VDW )=24.072     E(CDIH)=59.554     E(NOE )=33.544     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1589.168        E(kin)=771.947       temperature=962.729    |
 | Etotal =817.221    grad(E)=62.913     E(BOND)=215.121    E(ANGL)=411.755    |
 | E(IMPR)=77.277     E(VDW )=22.566     E(CDIH)=64.084     E(NOE )=26.418     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1603.100        E(kin)=870.970       temperature=1086.225   |
 | Etotal =732.130    grad(E)=55.469     E(BOND)=200.117    E(ANGL)=328.569    |
 | E(IMPR)=73.269     E(VDW )=24.457     E(CDIH)=66.183     E(NOE )=39.535     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1624.609        E(kin)=790.480       temperature=985.843    |
 | Etotal =834.129    grad(E)=59.797     E(BOND)=245.591    E(ANGL)=390.850    |
 | E(IMPR)=96.148     E(VDW )=25.533     E(CDIH)=63.389     E(NOE )=12.618     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1639.822        E(kin)=807.797       temperature=1007.439   |
 | Etotal =832.025    grad(E)=59.733     E(BOND)=223.499    E(ANGL)=431.710    |
 | E(IMPR)=58.750     E(VDW )=25.120     E(CDIH)=65.888     E(NOE )=27.058     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1600.407        E(kin)=791.933       temperature=987.655    |
 | Etotal =808.474    grad(E)=61.239     E(BOND)=214.730    E(ANGL)=364.830    |
 | E(IMPR)=84.307     E(VDW )=25.424     E(CDIH)=75.541     E(NOE )=43.643     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1651.430        E(kin)=790.503       temperature=985.871    |
 | Etotal =860.927    grad(E)=63.785     E(BOND)=289.498    E(ANGL)=371.206    |
 | E(IMPR)=80.676     E(VDW )=25.855     E(CDIH)=58.732     E(NOE )=34.960     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1637.145        E(kin)=838.483       temperature=1045.710   |
 | Etotal =798.662    grad(E)=60.372     E(BOND)=244.420    E(ANGL)=365.938    |
 | E(IMPR)=76.420     E(VDW )=24.832     E(CDIH)=58.797     E(NOE )=28.257     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1628.042        E(kin)=792.339       temperature=988.161    |
 | Etotal =835.703    grad(E)=61.920     E(BOND)=234.618    E(ANGL)=391.354    |
 | E(IMPR)=81.492     E(VDW )=25.948     E(CDIH)=74.562     E(NOE )=27.728     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1622.963        E(kin)=777.377       temperature=969.502    |
 | Etotal =845.586    grad(E)=64.156     E(BOND)=268.179    E(ANGL)=378.947    |
 | E(IMPR)=85.738     E(VDW )=30.455     E(CDIH)=65.644     E(NOE )=16.623     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1634.232        E(kin)=820.065       temperature=1022.739   |
 | Etotal =814.168    grad(E)=62.341     E(BOND)=275.723    E(ANGL)=344.350    |
 | E(IMPR)=81.000     E(VDW )=33.110     E(CDIH)=56.444     E(NOE )=23.540     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1607.283        E(kin)=797.261       temperature=994.300    |
 | Etotal =810.022    grad(E)=61.173     E(BOND)=234.240    E(ANGL)=371.849    |
 | E(IMPR)=97.705     E(VDW )=32.603     E(CDIH)=55.324     E(NOE )=18.300     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1634.828        E(kin)=797.863       temperature=995.051    |
 | Etotal =836.964    grad(E)=64.516     E(BOND)=273.455    E(ANGL)=346.048    |
 | E(IMPR)=89.483     E(VDW )=33.365     E(CDIH)=71.645     E(NOE )=22.969     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1606.864        E(kin)=803.877       temperature=1002.551   |
 | Etotal =802.988    grad(E)=62.194     E(BOND)=233.420    E(ANGL)=347.367    |
 | E(IMPR)=99.811     E(VDW )=34.542     E(CDIH)=70.864     E(NOE )=16.983     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1603.518        E(kin)=773.828       temperature=965.075    |
 | Etotal =829.690    grad(E)=62.253     E(BOND)=260.749    E(ANGL)=339.057    |
 | E(IMPR)=99.201     E(VDW )=34.312     E(CDIH)=66.166     E(NOE )=30.206     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1596.253        E(kin)=792.259       temperature=988.062    |
 | Etotal =803.994    grad(E)=60.207     E(BOND)=223.998    E(ANGL)=385.161    |
 | E(IMPR)=79.003     E(VDW )=30.099     E(CDIH)=72.594     E(NOE )=13.138     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1612.220        E(kin)=825.809       temperature=1029.903   |
 | Etotal =786.411    grad(E)=60.080     E(BOND)=237.190    E(ANGL)=363.176    |
 | E(IMPR)=77.881     E(VDW )=25.194     E(CDIH)=68.218     E(NOE )=14.751     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1586.665        E(kin)=874.602       temperature=1090.755   |
 | Etotal =712.063    grad(E)=59.320     E(BOND)=221.259    E(ANGL)=310.990    |
 | E(IMPR)=86.999     E(VDW )=24.522     E(CDIH)=55.708     E(NOE )=12.585     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1590.554        E(kin)=817.922       temperature=1020.067   |
 | Etotal =772.632    grad(E)=63.628     E(BOND)=241.053    E(ANGL)=349.675    |
 | E(IMPR)=74.559     E(VDW )=25.210     E(CDIH)=57.212     E(NOE )=24.924     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1603.298        E(kin)=744.161       temperature=928.076    |
 | Etotal =859.137    grad(E)=64.728     E(BOND)=268.771    E(ANGL)=390.922    |
 | E(IMPR)=86.565     E(VDW )=26.596     E(CDIH)=72.620     E(NOE )=13.663     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1579.457        E(kin)=777.389       temperature=969.516    |
 | Etotal =802.068    grad(E)=64.081     E(BOND)=254.476    E(ANGL)=346.427    |
 | E(IMPR)=95.813     E(VDW )=24.989     E(CDIH)=63.340     E(NOE )=17.022     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1564.636        E(kin)=844.465       temperature=1053.170   |
 | Etotal =720.171    grad(E)=59.462     E(BOND)=232.793    E(ANGL)=312.776    |
 | E(IMPR)=82.530     E(VDW )=21.611     E(CDIH)=54.248     E(NOE )=16.213     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1574.171        E(kin)=789.939       temperature=985.168    |
 | Etotal =784.233    grad(E)=59.971     E(BOND)=246.723    E(ANGL)=355.019    |
 | E(IMPR)=82.722     E(VDW )=19.006     E(CDIH)=51.476     E(NOE )=29.286     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1576.164        E(kin)=809.780       temperature=1009.912   |
 | Etotal =766.385    grad(E)=60.114     E(BOND)=249.761    E(ANGL)=351.555    |
 | E(IMPR)=83.363     E(VDW )=17.824     E(CDIH)=43.930     E(NOE )=19.952     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1575.387        E(kin)=802.255       temperature=1000.528   |
 | Etotal =773.132    grad(E)=60.272     E(BOND)=210.062    E(ANGL)=383.016    |
 | E(IMPR)=91.881     E(VDW )=16.192     E(CDIH)=52.099     E(NOE )=19.881     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1591.633        E(kin)=821.384       temperature=1024.385   |
 | Etotal =770.249    grad(E)=61.346     E(BOND)=224.068    E(ANGL)=360.881    |
 | E(IMPR)=88.172     E(VDW )=17.280     E(CDIH)=53.002     E(NOE )=26.846     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1536.093        E(kin)=818.027       temperature=1020.198   |
 | Etotal =718.067    grad(E)=59.585     E(BOND)=230.792    E(ANGL)=318.573    |
 | E(IMPR)=94.664     E(VDW )=19.271     E(CDIH)=39.340     E(NOE )=15.427     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1543.718        E(kin)=834.872       temperature=1041.206   |
 | Etotal =708.846    grad(E)=59.770     E(BOND)=224.186    E(ANGL)=335.269    |
 | E(IMPR)=64.338     E(VDW )=19.339     E(CDIH)=35.947     E(NOE )=29.767     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1557.986        E(kin)=818.712       temperature=1021.052   |
 | Etotal =739.275    grad(E)=60.814     E(BOND)=230.687    E(ANGL)=347.680    |
 | E(IMPR)=86.236     E(VDW )=18.010     E(CDIH)=37.094     E(NOE )=19.568     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1556.022        E(kin)=826.882       temperature=1031.241   |
 | Etotal =729.140    grad(E)=60.568     E(BOND)=242.207    E(ANGL)=323.198    |
 | E(IMPR)=68.819     E(VDW )=19.083     E(CDIH)=56.745     E(NOE )=19.088     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1560.439        E(kin)=778.446       temperature=970.834    |
 | Etotal =781.993    grad(E)=59.730     E(BOND)=256.239    E(ANGL)=339.121    |
 | E(IMPR)=84.450     E(VDW )=21.459     E(CDIH)=63.147     E(NOE )=17.577     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1607.604        E(kin)=810.451       temperature=1010.749   |
 | Etotal =797.153    grad(E)=61.787     E(BOND)=237.471    E(ANGL)=367.229    |
 | E(IMPR)=86.531     E(VDW )=22.402     E(CDIH)=69.680     E(NOE )=13.840     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1601.919        E(kin)=796.360       temperature=993.176    |
 | Etotal =805.559    grad(E)=61.980     E(BOND)=244.745    E(ANGL)=351.100    |
 | E(IMPR)=90.804     E(VDW )=22.547     E(CDIH)=61.538     E(NOE )=34.824     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1587.881        E(kin)=748.780       temperature=933.837    |
 | Etotal =839.101    grad(E)=64.739     E(BOND)=272.575    E(ANGL)=375.436    |
 | E(IMPR)=78.004     E(VDW )=27.708     E(CDIH)=68.219     E(NOE )=17.160     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1596.124        E(kin)=819.986       temperature=1022.641   |
 | Etotal =776.138    grad(E)=59.817     E(BOND)=209.210    E(ANGL)=361.277    |
 | E(IMPR)=88.684     E(VDW )=29.896     E(CDIH)=61.309     E(NOE )=25.762     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1625.866        E(kin)=801.301       temperature=999.339    |
 | Etotal =824.564    grad(E)=62.742     E(BOND)=244.278    E(ANGL)=375.767    |
 | E(IMPR)=94.551     E(VDW )=31.607     E(CDIH)=53.762     E(NOE )=24.600     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1617.016        E(kin)=811.799       temperature=1012.431   |
 | Etotal =805.217    grad(E)=63.354     E(BOND)=276.346    E(ANGL)=347.977    |
 | E(IMPR)=82.719     E(VDW )=30.685     E(CDIH)=45.854     E(NOE )=21.637     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1580.004        E(kin)=766.865       temperature=956.391    |
 | Etotal =813.139    grad(E)=62.289     E(BOND)=253.635    E(ANGL)=366.888    |
 | E(IMPR)=106.126    E(VDW )=31.745     E(CDIH)=43.256     E(NOE )=11.490     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1604.962        E(kin)=790.729       temperature=986.154    |
 | Etotal =814.233    grad(E)=63.505     E(BOND)=277.941    E(ANGL)=362.437    |
 | E(IMPR)=89.686     E(VDW )=28.017     E(CDIH)=43.852     E(NOE )=12.300     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1594.909        E(kin)=807.619       temperature=1007.218   |
 | Etotal =787.290    grad(E)=63.767     E(BOND)=243.434    E(ANGL)=356.964    |
 | E(IMPR)=87.297     E(VDW )=26.801     E(CDIH)=55.944     E(NOE )=16.850     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1618.691        E(kin)=804.530       temperature=1003.366   |
 | Etotal =814.161    grad(E)=62.240     E(BOND)=256.498    E(ANGL)=368.395    |
 | E(IMPR)=91.212     E(VDW )=25.353     E(CDIH)=44.199     E(NOE )=28.504     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1607.488        E(kin)=828.706       temperature=1033.517   |
 | Etotal =778.782    grad(E)=60.022     E(BOND)=231.064    E(ANGL)=377.933    |
 | E(IMPR)=79.845     E(VDW )=23.223     E(CDIH)=49.865     E(NOE )=16.853     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1585.504        E(kin)=804.283       temperature=1003.058   |
 | Etotal =781.221    grad(E)=62.764     E(BOND)=259.700    E(ANGL)=347.041    |
 | E(IMPR)=93.779     E(VDW )=20.352     E(CDIH)=44.142     E(NOE )=16.207     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1598.097        E(kin)=787.184       temperature=981.732    |
 | Etotal =810.914    grad(E)=63.227     E(BOND)=265.737    E(ANGL)=372.820    |
 | E(IMPR)=83.013     E(VDW )=19.874     E(CDIH)=38.094     E(NOE )=31.377     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1595.625        E(kin)=794.338       temperature=990.654    |
 | Etotal =801.287    grad(E)=64.739     E(BOND)=244.128    E(ANGL)=371.468    |
 | E(IMPR)=97.168     E(VDW )=17.591     E(CDIH)=38.224     E(NOE )=32.708     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1597.151        E(kin)=776.709       temperature=968.669    |
 | Etotal =820.442    grad(E)=65.387     E(BOND)=285.527    E(ANGL)=355.924    |
 | E(IMPR)=85.877     E(VDW )=18.066     E(CDIH)=38.929     E(NOE )=36.119     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1587.857        E(kin)=785.138       temperature=979.181    |
 | Etotal =802.719    grad(E)=64.735     E(BOND)=265.045    E(ANGL)=370.418    |
 | E(IMPR)=77.491     E(VDW )=20.781     E(CDIH)=54.244     E(NOE )=14.739     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1593.301        E(kin)=826.669       temperature=1030.976   |
 | Etotal =766.632    grad(E)=60.385     E(BOND)=235.027    E(ANGL)=359.302    |
 | E(IMPR)=73.716     E(VDW )=21.613     E(CDIH)=56.762     E(NOE )=20.212     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1606.640        E(kin)=773.317       temperature=964.438    |
 | Etotal =833.323    grad(E)=62.381     E(BOND)=220.669    E(ANGL)=415.140    |
 | E(IMPR)=111.826    E(VDW )=22.419     E(CDIH)=46.795     E(NOE )=16.473     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1622.793        E(kin)=814.074       temperature=1015.268   |
 | Etotal =808.719    grad(E)=62.734     E(BOND)=235.257    E(ANGL)=398.975    |
 | E(IMPR)=76.992     E(VDW )=22.016     E(CDIH)=50.138     E(NOE )=25.341     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1633.433        E(kin)=828.297       temperature=1033.006   |
 | Etotal =805.136    grad(E)=62.631     E(BOND)=249.960    E(ANGL)=357.251    |
 | E(IMPR)=91.876     E(VDW )=24.630     E(CDIH)=48.954     E(NOE )=32.465     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1625.478        E(kin)=773.163       temperature=964.246    |
 | Etotal =852.316    grad(E)=67.148     E(BOND)=278.682    E(ANGL)=383.714    |
 | E(IMPR)=69.870     E(VDW )=28.094     E(CDIH)=63.289     E(NOE )=28.666     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1616.625        E(kin)=750.981       temperature=936.583    |
 | Etotal =865.644    grad(E)=66.428     E(BOND)=250.363    E(ANGL)=410.140    |
 | E(IMPR)=92.260     E(VDW )=31.110     E(CDIH)=55.531     E(NOE )=26.240     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1629.407        E(kin)=811.883       temperature=1012.535   |
 | Etotal =817.524    grad(E)=62.025     E(BOND)=236.816    E(ANGL)=374.162    |
 | E(IMPR)=92.896     E(VDW )=29.748     E(CDIH)=67.599     E(NOE )=16.303     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1587.150        E(kin)=762.094       temperature=950.442    |
 | Etotal =825.056    grad(E)=62.934     E(BOND)=287.128    E(ANGL)=350.009    |
 | E(IMPR)=91.417     E(VDW )=27.124     E(CDIH)=54.597     E(NOE )=14.780     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1614.367        E(kin)=858.772       temperature=1071.013   |
 | Etotal =755.595    grad(E)=59.149     E(BOND)=229.844    E(ANGL)=352.503    |
 | E(IMPR)=77.803     E(VDW )=23.138     E(CDIH)=57.936     E(NOE )=14.372     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1600.186        E(kin)=837.461       temperature=1044.435   |
 | Etotal =762.725    grad(E)=63.058     E(BOND)=223.013    E(ANGL)=370.935    |
 | E(IMPR)=85.818     E(VDW )=19.178     E(CDIH)=50.573     E(NOE )=13.210     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1580.139        E(kin)=838.184       temperature=1045.337   |
 | Etotal =741.955    grad(E)=62.250     E(BOND)=224.914    E(ANGL)=366.622    |
 | E(IMPR)=68.816     E(VDW )=19.354     E(CDIH)=47.538     E(NOE )=14.710     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1582.929        E(kin)=833.514       temperature=1039.512   |
 | Etotal =749.415    grad(E)=61.089     E(BOND)=255.590    E(ANGL)=340.907    |
 | E(IMPR)=68.802     E(VDW )=20.580     E(CDIH)=46.117     E(NOE )=17.418     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1576.383        E(kin)=786.080       temperature=980.356    |
 | Etotal =790.303    grad(E)=62.727     E(BOND)=256.406    E(ANGL)=367.258    |
 | E(IMPR)=83.926     E(VDW )=22.402     E(CDIH)=45.941     E(NOE )=14.370     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1583.060        E(kin)=856.410       temperature=1068.067   |
 | Etotal =726.651    grad(E)=61.861     E(BOND)=227.043    E(ANGL)=329.041    |
 | E(IMPR)=79.282     E(VDW )=21.263     E(CDIH)=37.585     E(NOE )=32.437     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1569.886        E(kin)=757.564       temperature=944.792    |
 | Etotal =812.322    grad(E)=65.436     E(BOND)=261.461    E(ANGL)=374.657    |
 | E(IMPR)=102.246    E(VDW )=17.580     E(CDIH)=35.776     E(NOE )=20.601     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1550.227        E(kin)=813.691       temperature=1014.791   |
 | Etotal =736.535    grad(E)=62.105     E(BOND)=245.464    E(ANGL)=333.383    |
 | E(IMPR)=76.612     E(VDW )=17.387     E(CDIH)=41.788     E(NOE )=21.901     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1587.224        E(kin)=804.150       temperature=1002.891   |
 | Etotal =783.074    grad(E)=62.786     E(BOND)=263.810    E(ANGL)=352.816    |
 | E(IMPR)=90.503     E(VDW )=20.325     E(CDIH)=44.076     E(NOE )=11.544     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1563.745        E(kin)=769.803       temperature=960.056    |
 | Etotal =793.942    grad(E)=63.113     E(BOND)=257.298    E(ANGL)=366.946    |
 | E(IMPR)=89.925     E(VDW )=20.356     E(CDIH)=37.787     E(NOE )=21.630     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1575.836        E(kin)=830.280       temperature=1035.480   |
 | Etotal =745.556    grad(E)=60.173     E(BOND)=240.779    E(ANGL)=335.942    |
 | E(IMPR)=84.648     E(VDW )=19.843     E(CDIH)=40.576     E(NOE )=23.768     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1555.085        E(kin)=826.686       temperature=1030.997   |
 | Etotal =728.399    grad(E)=62.386     E(BOND)=228.760    E(ANGL)=332.072    |
 | E(IMPR)=89.744     E(VDW )=20.768     E(CDIH)=31.509     E(NOE )=25.547     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1558.287        E(kin)=793.954       temperature=990.175    |
 | Etotal =764.333    grad(E)=60.664     E(BOND)=223.073    E(ANGL)=384.595    |
 | E(IMPR)=96.363     E(VDW )=19.564     E(CDIH)=22.656     E(NOE )=18.081     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1550.036        E(kin)=768.306       temperature=958.189    |
 | Etotal =781.730    grad(E)=63.300     E(BOND)=252.792    E(ANGL)=367.809    |
 | E(IMPR)=79.720     E(VDW )=20.122     E(CDIH)=34.506     E(NOE )=26.781     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1548.378        E(kin)=828.139       temperature=1032.810   |
 | Etotal =720.239    grad(E)=60.188     E(BOND)=208.866    E(ANGL)=366.180    |
 | E(IMPR)=69.593     E(VDW )=20.457     E(CDIH)=36.657     E(NOE )=18.486     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1561.493        E(kin)=794.668       temperature=991.066    |
 | Etotal =766.826    grad(E)=60.723     E(BOND)=211.737    E(ANGL)=365.435    |
 | E(IMPR)=103.359    E(VDW )=22.676     E(CDIH)=37.889     E(NOE )=25.730     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1554.338        E(kin)=778.521       temperature=970.928    |
 | Etotal =775.817    grad(E)=63.844     E(BOND)=250.123    E(ANGL)=373.969    |
 | E(IMPR)=72.408     E(VDW )=22.332     E(CDIH)=38.206     E(NOE )=18.779     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1587.794        E(kin)=818.303       temperature=1020.542   |
 | Etotal =769.491    grad(E)=65.193     E(BOND)=267.241    E(ANGL)=352.246    |
 | E(IMPR)=67.528     E(VDW )=22.584     E(CDIH)=42.390     E(NOE )=17.503     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1564.626        E(kin)=799.811       temperature=997.480    |
 | Etotal =764.815    grad(E)=63.503     E(BOND)=251.812    E(ANGL)=355.988    |
 | E(IMPR)=75.380     E(VDW )=21.259     E(CDIH)=34.391     E(NOE )=25.984     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1570.891        E(kin)=808.456       temperature=1008.262   |
 | Etotal =762.434    grad(E)=63.894     E(BOND)=260.114    E(ANGL)=350.953    |
 | E(IMPR)=80.700     E(VDW )=20.105     E(CDIH)=34.719     E(NOE )=15.844     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1572.935        E(kin)=813.548       temperature=1014.612   |
 | Etotal =759.388    grad(E)=61.978     E(BOND)=249.800    E(ANGL)=339.889    |
 | E(IMPR)=91.160     E(VDW )=18.203     E(CDIH)=38.529     E(NOE )=21.806     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1576.234        E(kin)=805.668       temperature=1004.784   |
 | Etotal =770.566    grad(E)=63.965     E(BOND)=231.464    E(ANGL)=382.890    |
 | E(IMPR)=80.348     E(VDW )=17.681     E(CDIH)=44.082     E(NOE )=14.102     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1597.734        E(kin)=815.807       temperature=1017.430   |
 | Etotal =781.927    grad(E)=60.705     E(BOND)=242.695    E(ANGL)=359.428    |
 | E(IMPR)=103.737    E(VDW )=17.495     E(CDIH)=36.156     E(NOE )=22.415     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1575.488        E(kin)=790.708       temperature=986.127    |
 | Etotal =784.780    grad(E)=64.366     E(BOND)=249.653    E(ANGL)=375.220    |
 | E(IMPR)=88.720     E(VDW )=14.442     E(CDIH)=38.451     E(NOE )=18.294     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1581.309        E(kin)=812.288       temperature=1013.041   |
 | Etotal =769.020    grad(E)=63.823     E(BOND)=263.476    E(ANGL)=354.497    |
 | E(IMPR)=79.001     E(VDW )=13.528     E(CDIH)=36.411     E(NOE )=22.107     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1590.530        E(kin)=796.183       temperature=992.955    |
 | Etotal =794.347    grad(E)=65.515     E(BOND)=243.660    E(ANGL)=388.144    |
 | E(IMPR)=93.872     E(VDW )=14.810     E(CDIH)=40.706     E(NOE )=13.154     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1591.020        E(kin)=783.630       temperature=977.300    |
 | Etotal =807.390    grad(E)=65.794     E(BOND)=296.864    E(ANGL)=353.916    |
 | E(IMPR)=84.620     E(VDW )=13.553     E(CDIH)=46.872     E(NOE )=11.566     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1593.462        E(kin)=798.524       temperature=995.875    |
 | Etotal =794.938    grad(E)=65.711     E(BOND)=260.557    E(ANGL)=391.635    |
 | E(IMPR)=73.104     E(VDW )=11.278     E(CDIH)=49.406     E(NOE )=8.957      |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1571.506        E(kin)=819.552       temperature=1022.100   |
 | Etotal =751.954    grad(E)=64.726     E(BOND)=258.628    E(ANGL)=344.871    |
 | E(IMPR)=65.229     E(VDW )=13.647     E(CDIH)=54.559     E(NOE )=15.020     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1576.089        E(kin)=816.592       temperature=1018.409   |
 | Etotal =759.496    grad(E)=63.717     E(BOND)=222.640    E(ANGL)=373.269    |
 | E(IMPR)=81.508     E(VDW )=13.695     E(CDIH)=56.185     E(NOE )=12.200     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1585.270        E(kin)=794.065       temperature=990.314    |
 | Etotal =791.205    grad(E)=63.753     E(BOND)=267.692    E(ANGL)=364.287    |
 | E(IMPR)=83.666     E(VDW )=13.355     E(CDIH)=49.584     E(NOE )=12.621     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1583.535        E(kin)=842.938       temperature=1051.266   |
 | Etotal =740.596    grad(E)=60.788     E(BOND)=268.952    E(ANGL)=325.225    |
 | E(IMPR)=69.844     E(VDW )=15.295     E(CDIH)=40.620     E(NOE )=20.661     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1581.895        E(kin)=784.365       temperature=978.216    |
 | Etotal =797.530    grad(E)=64.528     E(BOND)=270.861    E(ANGL)=357.914    |
 | E(IMPR)=100.237    E(VDW )=15.226     E(CDIH)=31.282     E(NOE )=22.010     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1561.902        E(kin)=782.276       temperature=975.612    |
 | Etotal =779.625    grad(E)=67.615     E(BOND)=259.558    E(ANGL)=371.668    |
 | E(IMPR)=85.952     E(VDW )=15.735     E(CDIH)=27.473     E(NOE )=19.240     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1561.567        E(kin)=750.469       temperature=935.944    |
 | Etotal =811.098    grad(E)=66.684     E(BOND)=292.157    E(ANGL)=387.593    |
 | E(IMPR)=66.122     E(VDW )=15.994     E(CDIH)=36.439     E(NOE )=12.793     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1567.683        E(kin)=803.663       temperature=1002.285   |
 | Etotal =764.020    grad(E)=63.777     E(BOND)=254.297    E(ANGL)=362.637    |
 | E(IMPR)=79.346     E(VDW )=16.282     E(CDIH)=38.890     E(NOE )=12.567     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1585.016        E(kin)=812.477       temperature=1013.277   |
 | Etotal =772.539    grad(E)=60.958     E(BOND)=216.269    E(ANGL)=400.040    |
 | E(IMPR)=86.338     E(VDW )=17.321     E(CDIH)=36.893     E(NOE )=15.679     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1595.537        E(kin)=820.776       temperature=1023.627   |
 | Etotal =774.761    grad(E)=67.449     E(BOND)=284.198    E(ANGL)=352.167    |
 | E(IMPR)=75.270     E(VDW )=19.739     E(CDIH)=27.730     E(NOE )=15.656     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1589.077        E(kin)=844.547       temperature=1053.272   |
 | Etotal =744.530    grad(E)=66.404     E(BOND)=269.533    E(ANGL)=338.148    |
 | E(IMPR)=73.932     E(VDW )=21.434     E(CDIH)=29.517     E(NOE )=11.966     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1598.083        E(kin)=798.525       temperature=995.876    |
 | Etotal =799.558    grad(E)=65.436     E(BOND)=272.318    E(ANGL)=387.537    |
 | E(IMPR)=83.093     E(VDW )=22.422     E(CDIH)=28.186     E(NOE )=6.002      |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1596.095        E(kin)=808.398       temperature=1008.189   |
 | Etotal =787.697    grad(E)=63.913     E(BOND)=251.997    E(ANGL)=401.220    |
 | E(IMPR)=71.327     E(VDW )=20.349     E(CDIH)=29.958     E(NOE )=12.846     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1583.460        E(kin)=777.528       temperature=969.690    |
 | Etotal =805.932    grad(E)=64.884     E(BOND)=278.702    E(ANGL)=379.445    |
 | E(IMPR)=83.509     E(VDW )=19.341     E(CDIH)=35.992     E(NOE )=8.943      |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1578.598        E(kin)=807.603       temperature=1007.198   |
 | Etotal =770.995    grad(E)=63.660     E(BOND)=273.857    E(ANGL)=332.414    |
 | E(IMPR)=77.590     E(VDW )=17.162     E(CDIH)=47.261     E(NOE )=22.711     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1598.767        E(kin)=807.117       temperature=1006.592   |
 | Etotal =791.649    grad(E)=66.009     E(BOND)=266.547    E(ANGL)=354.956    |
 | E(IMPR)=87.797     E(VDW )=17.048     E(CDIH)=41.895     E(NOE )=23.406     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1598.762        E(kin)=792.347       temperature=988.171    |
 | Etotal =806.415    grad(E)=67.211     E(BOND)=276.621    E(ANGL)=359.643    |
 | E(IMPR)=98.502     E(VDW )=16.784     E(CDIH)=35.272     E(NOE )=19.594     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1585.993        E(kin)=817.085       temperature=1019.023   |
 | Etotal =768.909    grad(E)=66.350     E(BOND)=263.843    E(ANGL)=336.753    |
 | E(IMPR)=108.297    E(VDW )=16.304     E(CDIH)=36.216     E(NOE )=7.495      |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1573.626        E(kin)=778.737       temperature=971.198    |
 | Etotal =794.889    grad(E)=69.405     E(BOND)=279.358    E(ANGL)=373.956    |
 | E(IMPR)=86.345     E(VDW )=14.761     E(CDIH)=27.141     E(NOE )=13.328     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1585.274        E(kin)=836.606       temperature=1043.369   |
 | Etotal =748.668    grad(E)=64.585     E(BOND)=238.372    E(ANGL)=372.863    |
 | E(IMPR)=77.194     E(VDW )=16.340     E(CDIH)=24.707     E(NOE )=19.190     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1576.874        E(kin)=809.097       temperature=1009.061   |
 | Etotal =767.777    grad(E)=63.900     E(BOND)=252.660    E(ANGL)=351.258    |
 | E(IMPR)=87.868     E(VDW )=18.451     E(CDIH)=42.316     E(NOE )=15.223     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1600.173        E(kin)=791.300       temperature=986.866    |
 | Etotal =808.873    grad(E)=65.370     E(BOND)=273.179    E(ANGL)=394.628    |
 | E(IMPR)=68.850     E(VDW )=18.122     E(CDIH)=41.488     E(NOE )=12.606     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1600.704        E(kin)=791.292       temperature=986.856    |
 | Etotal =809.412    grad(E)=64.493     E(BOND)=270.624    E(ANGL)=385.526    |
 | E(IMPR)=80.479     E(VDW )=16.345     E(CDIH)=36.482     E(NOE )=19.954     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1558.848        E(kin)=783.066       temperature=976.597    |
 | Etotal =775.782    grad(E)=66.854     E(BOND)=232.517    E(ANGL)=364.742    |
 | E(IMPR)=103.832    E(VDW )=14.776     E(CDIH)=44.147     E(NOE )=15.768     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1584.010        E(kin)=827.307       temperature=1031.772   |
 | Etotal =756.703    grad(E)=61.730     E(BOND)=231.305    E(ANGL)=367.916    |
 | E(IMPR)=96.759     E(VDW )=13.823     E(CDIH)=27.727     E(NOE )=19.173     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1605.577        E(kin)=766.567       temperature=956.020    |
 | Etotal =839.010    grad(E)=67.489     E(BOND)=269.618    E(ANGL)=402.135    |
 | E(IMPR)=107.714    E(VDW )=12.564     E(CDIH)=24.957     E(NOE )=22.021     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1592.026        E(kin)=792.730       temperature=988.649    |
 | Etotal =799.296    grad(E)=64.570     E(BOND)=249.845    E(ANGL)=394.496    |
 | E(IMPR)=89.792     E(VDW )=13.579     E(CDIH)=40.324     E(NOE )=11.259     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1605.075        E(kin)=769.789       temperature=960.038    |
 | Etotal =835.286    grad(E)=66.722     E(BOND)=268.795    E(ANGL)=395.712    |
 | E(IMPR)=81.574     E(VDW )=15.857     E(CDIH)=53.343     E(NOE )=20.004     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1614.505        E(kin)=839.804       temperature=1047.357   |
 | Etotal =774.701    grad(E)=61.337     E(BOND)=238.374    E(ANGL)=388.416    |
 | E(IMPR)=75.244     E(VDW )=16.791     E(CDIH)=43.298     E(NOE )=12.579     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1609.337        E(kin)=769.228       temperature=959.338    |
 | Etotal =840.109    grad(E)=67.672     E(BOND)=273.923    E(ANGL)=420.227    |
 | E(IMPR)=76.690     E(VDW )=18.763     E(CDIH)=37.253     E(NOE )=13.252     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1600.440        E(kin)=860.096       temperature=1072.664   |
 | Etotal =740.344    grad(E)=63.623     E(BOND)=254.959    E(ANGL)=363.779    |
 | E(IMPR)=58.616     E(VDW )=19.906     E(CDIH)=31.908     E(NOE )=11.175     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1586.133        E(kin)=802.567       temperature=1000.917   |
 | Etotal =783.566    grad(E)=64.630     E(BOND)=244.073    E(ANGL)=397.390    |
 | E(IMPR)=84.460     E(VDW )=19.175     E(CDIH)=27.286     E(NOE )=11.181     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1569.722        E(kin)=810.877       temperature=1011.281   |
 | Etotal =758.845    grad(E)=68.052     E(BOND)=287.114    E(ANGL)=336.430    |
 | E(IMPR)=73.771     E(VDW )=21.256     E(CDIH)=28.254     E(NOE )=12.018     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1592.415        E(kin)=823.339       temperature=1026.823   |
 | Etotal =769.075    grad(E)=61.974     E(BOND)=254.441    E(ANGL)=366.118    |
 | E(IMPR)=76.919     E(VDW )=23.020     E(CDIH)=30.112     E(NOE )=18.466     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1591.949        E(kin)=807.553       temperature=1007.136   |
 | Etotal =784.395    grad(E)=64.653     E(BOND)=254.106    E(ANGL)=388.386    |
 | E(IMPR)=66.414     E(VDW )=26.123     E(CDIH)=32.775     E(NOE )=16.591     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1628.521        E(kin)=804.599       temperature=1003.452   |
 | Etotal =823.922    grad(E)=64.437     E(BOND)=273.278    E(ANGL)=371.304    |
 | E(IMPR)=88.993     E(VDW )=28.238     E(CDIH)=45.613     E(NOE )=16.497     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1628.775        E(kin)=821.409       temperature=1024.416   |
 | Etotal =807.365    grad(E)=66.969     E(BOND)=265.735    E(ANGL)=381.767    |
 | E(IMPR)=67.883     E(VDW )=28.238     E(CDIH)=44.773     E(NOE )=18.968     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1610.146        E(kin)=802.705       temperature=1001.089   |
 | Etotal =807.442    grad(E)=67.087     E(BOND)=274.321    E(ANGL)=349.436    |
 | E(IMPR)=100.084    E(VDW )=27.930     E(CDIH)=30.578     E(NOE )=25.092     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1629.226        E(kin)=774.565       temperature=965.995    |
 | Etotal =854.661    grad(E)=68.929     E(BOND)=286.753    E(ANGL)=396.851    |
 | E(IMPR)=91.724     E(VDW )=28.925     E(CDIH)=23.526     E(NOE )=26.881     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1622.171        E(kin)=823.577       temperature=1027.120   |
 | Etotal =798.594    grad(E)=64.204     E(BOND)=272.433    E(ANGL)=345.839    |
 | E(IMPR)=98.895     E(VDW )=30.366     E(CDIH)=28.274     E(NOE )=22.788     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1619.276        E(kin)=820.678       temperature=1023.504   |
 | Etotal =798.598    grad(E)=64.466     E(BOND)=275.041    E(ANGL)=352.822    |
 | E(IMPR)=85.946     E(VDW )=30.040     E(CDIH)=37.102     E(NOE )=17.648     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1588.880        E(kin)=805.769       temperature=1004.910   |
 | Etotal =783.111    grad(E)=66.371     E(BOND)=274.724    E(ANGL)=337.317    |
 | E(IMPR)=83.931     E(VDW )=32.234     E(CDIH)=37.626     E(NOE )=17.280     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1630.955        E(kin)=779.306       temperature=971.907    |
 | Etotal =851.649    grad(E)=69.663     E(BOND)=296.473    E(ANGL)=377.204    |
 | E(IMPR)=88.572     E(VDW )=32.718     E(CDIH)=39.873     E(NOE )=16.809     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1625.708        E(kin)=766.851       temperature=956.374    |
 | Etotal =858.857    grad(E)=66.543     E(BOND)=291.165    E(ANGL)=392.534    |
 | E(IMPR)=89.410     E(VDW )=29.026     E(CDIH)=39.134     E(NOE )=17.587     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1623.803        E(kin)=850.062       temperature=1060.150   |
 | Etotal =773.742    grad(E)=61.769     E(BOND)=237.601    E(ANGL)=369.347    |
 | E(IMPR)=87.510     E(VDW )=26.668     E(CDIH)=36.932     E(NOE )=15.684     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1623.434        E(kin)=827.310       temperature=1031.775   |
 | Etotal =796.124    grad(E)=68.046     E(BOND)=254.119    E(ANGL)=373.525    |
 | E(IMPR)=88.428     E(VDW )=25.546     E(CDIH)=32.720     E(NOE )=21.787     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1630.195        E(kin)=755.455       temperature=942.162    |
 | Etotal =874.739    grad(E)=71.158     E(BOND)=298.745    E(ANGL)=409.348    |
 | E(IMPR)=84.881     E(VDW )=24.889     E(CDIH)=31.901     E(NOE )=24.976     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1590.207        E(kin)=793.306       temperature=989.367    |
 | Etotal =796.901    grad(E)=67.075     E(BOND)=279.682    E(ANGL)=362.645    |
 | E(IMPR)=92.713     E(VDW )=22.465     E(CDIH)=26.631     E(NOE )=12.765     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1586.581        E(kin)=775.508       temperature=967.171    |
 | Etotal =811.073    grad(E)=65.810     E(BOND)=257.810    E(ANGL)=401.605    |
 | E(IMPR)=86.577     E(VDW )=21.062     E(CDIH)=35.212     E(NOE )=8.808      |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1577.008        E(kin)=850.353       temperature=1060.513   |
 | Etotal =726.655    grad(E)=61.581     E(BOND)=224.865    E(ANGL)=343.844    |
 | E(IMPR)=84.997     E(VDW )=23.303     E(CDIH)=32.177     E(NOE )=17.469     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1614.702        E(kin)=769.745       temperature=959.984    |
 | Etotal =844.956    grad(E)=66.168     E(BOND)=258.971    E(ANGL)=404.586    |
 | E(IMPR)=99.529     E(VDW )=24.127     E(CDIH)=34.099     E(NOE )=23.645     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1643.587        E(kin)=792.823       temperature=988.765    |
 | Etotal =850.764    grad(E)=67.152     E(BOND)=310.287    E(ANGL)=352.910    |
 | E(IMPR)=103.134    E(VDW )=23.633     E(CDIH)=31.923     E(NOE )=28.878     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1639.424        E(kin)=796.596       temperature=993.470    |
 | Etotal =842.829    grad(E)=67.217     E(BOND)=304.342    E(ANGL)=366.043    |
 | E(IMPR)=96.474     E(VDW )=21.378     E(CDIH)=42.811     E(NOE )=11.780     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1615.005        E(kin)=808.187       temperature=1007.926   |
 | Etotal =806.818    grad(E)=66.403     E(BOND)=265.837    E(ANGL)=363.638    |
 | E(IMPR)=82.117     E(VDW )=20.903     E(CDIH)=62.347     E(NOE )=11.976     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1649.720        E(kin)=809.556       temperature=1009.633   |
 | Etotal =840.164    grad(E)=67.762     E(BOND)=284.757    E(ANGL)=371.694    |
 | E(IMPR)=95.830     E(VDW )=24.042     E(CDIH)=55.496     E(NOE )=8.345      |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1619.328        E(kin)=803.263       temperature=1001.786   |
 | Etotal =816.065    grad(E)=66.945     E(BOND)=278.905    E(ANGL)=363.498    |
 | E(IMPR)=81.929     E(VDW )=25.455     E(CDIH)=51.618     E(NOE )=14.660     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1644.379        E(kin)=812.317       temperature=1013.077   |
 | Etotal =832.062    grad(E)=65.538     E(BOND)=279.883    E(ANGL)=363.238    |
 | E(IMPR)=96.288     E(VDW )=25.432     E(CDIH)=52.694     E(NOE )=14.528     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1638.190        E(kin)=809.334       temperature=1009.356   |
 | Etotal =828.857    grad(E)=66.814     E(BOND)=268.052    E(ANGL)=365.031    |
 | E(IMPR)=94.144     E(VDW )=27.952     E(CDIH)=46.954     E(NOE )=26.724     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1657.003        E(kin)=833.640       temperature=1039.669   |
 | Etotal =823.364    grad(E)=65.817     E(BOND)=273.492    E(ANGL)=365.745    |
 | E(IMPR)=79.056     E(VDW )=28.318     E(CDIH)=58.731     E(NOE )=18.022     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1674.015        E(kin)=808.255       temperature=1008.010   |
 | Etotal =865.761    grad(E)=66.555     E(BOND)=264.355    E(ANGL)=409.746    |
 | E(IMPR)=86.087     E(VDW )=27.729     E(CDIH)=53.496     E(NOE )=24.347     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1653.291        E(kin)=834.709       temperature=1041.003   |
 | Etotal =818.582    grad(E)=64.349     E(BOND)=242.043    E(ANGL)=395.431    |
 | E(IMPR)=95.979     E(VDW )=26.706     E(CDIH)=39.400     E(NOE )=19.023     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1629.275        E(kin)=778.505       temperature=970.908    |
 | Etotal =850.770    grad(E)=65.852     E(BOND)=276.762    E(ANGL)=387.097    |
 | E(IMPR)=97.513     E(VDW )=31.482     E(CDIH)=39.882     E(NOE )=18.035     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1621.927        E(kin)=801.472       temperature=999.552    |
 | Etotal =820.455    grad(E)=66.277     E(BOND)=263.333    E(ANGL)=365.666    |
 | E(IMPR)=99.889     E(VDW )=35.646     E(CDIH)=32.541     E(NOE )=23.380     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1636.104        E(kin)=752.670       temperature=938.688    |
 | Etotal =883.434    grad(E)=66.824     E(BOND)=256.653    E(ANGL)=428.886    |
 | E(IMPR)=93.036     E(VDW )=37.348     E(CDIH)=34.286     E(NOE )=33.226     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1642.123        E(kin)=796.088       temperature=992.836    |
 | Etotal =846.035    grad(E)=66.571     E(BOND)=296.200    E(ANGL)=363.735    |
 | E(IMPR)=93.148     E(VDW )=37.656     E(CDIH)=33.736     E(NOE )=21.560     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1641.229        E(kin)=837.502       temperature=1044.486   |
 | Etotal =803.727    grad(E)=66.390     E(BOND)=262.154    E(ANGL)=383.340    |
 | E(IMPR)=79.883     E(VDW )=35.941     E(CDIH)=32.295     E(NOE )=10.114     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1592.532        E(kin)=804.463       temperature=1003.282   |
 | Etotal =788.069    grad(E)=65.130     E(BOND)=245.927    E(ANGL)=384.624    |
 | E(IMPR)=74.087     E(VDW )=33.849     E(CDIH)=27.372     E(NOE )=22.209     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1600.150        E(kin)=789.330       temperature=984.409    |
 | Etotal =810.820    grad(E)=64.572     E(BOND)=299.661    E(ANGL)=372.867    |
 | E(IMPR)=55.365     E(VDW )=30.277     E(CDIH)=33.678     E(NOE )=18.972     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1621.417        E(kin)=797.236       temperature=994.269    |
 | Etotal =824.181    grad(E)=64.479     E(BOND)=263.618    E(ANGL)=402.359    |
 | E(IMPR)=78.708     E(VDW )=29.009     E(CDIH)=33.888     E(NOE )=16.599     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1631.492        E(kin)=805.387       temperature=1004.434   |
 | Etotal =826.105    grad(E)=66.407     E(BOND)=266.527    E(ANGL)=391.234    |
 | E(IMPR)=86.227     E(VDW )=25.294     E(CDIH)=32.670     E(NOE )=24.153     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1617.500        E(kin)=792.047       temperature=987.797    |
 | Etotal =825.453    grad(E)=68.163     E(BOND)=276.092    E(ANGL)=370.372    |
 | E(IMPR)=96.628     E(VDW )=26.253     E(CDIH)=41.296     E(NOE )=14.812     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1598.344        E(kin)=794.901       temperature=991.356    |
 | Etotal =803.444    grad(E)=63.749     E(BOND)=236.601    E(ANGL)=409.590    |
 | E(IMPR)=77.828     E(VDW )=25.434     E(CDIH)=39.509     E(NOE )=14.483     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1598.406        E(kin)=784.899       temperature=978.883    |
 | Etotal =813.507    grad(E)=64.802     E(BOND)=267.489    E(ANGL)=379.549    |
 | E(IMPR)=91.039     E(VDW )=23.560     E(CDIH)=35.471     E(NOE )=16.398     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1589.061        E(kin)=800.978       temperature=998.936    |
 | Etotal =788.083    grad(E)=65.086     E(BOND)=261.703    E(ANGL)=376.116    |
 | E(IMPR)=83.441     E(VDW )=19.059     E(CDIH)=35.635     E(NOE )=12.129     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1620.582        E(kin)=805.481       temperature=1004.551   |
 | Etotal =815.101    grad(E)=67.459     E(BOND)=276.503    E(ANGL)=378.905    |
 | E(IMPR)=73.251     E(VDW )=18.002     E(CDIH)=27.681     E(NOE )=40.761     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1613.022        E(kin)=798.764       temperature=996.174    |
 | Etotal =814.258    grad(E)=68.339     E(BOND)=284.163    E(ANGL)=369.399    |
 | E(IMPR)=83.404     E(VDW )=18.802     E(CDIH)=33.148     E(NOE )=25.342     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1594.669        E(kin)=794.864       temperature=991.311    |
 | Etotal =799.804    grad(E)=65.203     E(BOND)=257.503    E(ANGL)=378.392    |
 | E(IMPR)=82.281     E(VDW )=18.915     E(CDIH)=45.733     E(NOE )=16.981     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1608.677        E(kin)=846.149       temperature=1055.271   |
 | Etotal =762.528    grad(E)=63.779     E(BOND)=231.804    E(ANGL)=354.476    |
 | E(IMPR)=87.512     E(VDW )=18.638     E(CDIH)=49.016     E(NOE )=21.081     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1587.037        E(kin)=772.447       temperature=963.353    |
 | Etotal =814.590    grad(E)=66.758     E(BOND)=249.472    E(ANGL)=382.011    |
 | E(IMPR)=100.048    E(VDW )=18.827     E(CDIH)=48.721     E(NOE )=15.511     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1591.153        E(kin)=818.804       temperature=1021.167   |
 | Etotal =772.349    grad(E)=65.496     E(BOND)=285.378    E(ANGL)=332.968    |
 | E(IMPR)=77.306     E(VDW )=16.181     E(CDIH)=45.258     E(NOE )=15.258     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1619.182        E(kin)=828.349       temperature=1033.072   |
 | Etotal =790.833    grad(E)=65.144     E(BOND)=280.021    E(ANGL)=352.403    |
 | E(IMPR)=69.298     E(VDW )=18.116     E(CDIH)=45.036     E(NOE )=25.960     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1631.289        E(kin)=770.519       temperature=960.949    |
 | Etotal =860.770    grad(E)=67.645     E(BOND)=282.955    E(ANGL)=392.676    |
 | E(IMPR)=109.826    E(VDW )=20.473     E(CDIH)=41.425     E(NOE )=13.415     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1588.097        E(kin)=782.456       temperature=975.835    |
 | Etotal =805.641    grad(E)=68.196     E(BOND)=285.819    E(ANGL)=366.622    |
 | E(IMPR)=70.952     E(VDW )=23.018     E(CDIH)=36.407     E(NOE )=22.823     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1604.535        E(kin)=817.006       temperature=1018.925   |
 | Etotal =787.528    grad(E)=64.484     E(BOND)=267.584    E(ANGL)=380.823    |
 | E(IMPR)=70.402     E(VDW )=22.235     E(CDIH)=41.754     E(NOE )=4.730      |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1595.833        E(kin)=777.335       temperature=969.449    |
 | Etotal =818.498    grad(E)=67.494     E(BOND)=255.084    E(ANGL)=408.903    |
 | E(IMPR)=72.523     E(VDW )=20.950     E(CDIH)=40.955     E(NOE )=20.085     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1584.298        E(kin)=774.418       temperature=965.812    |
 | Etotal =809.880    grad(E)=64.123     E(BOND)=256.387    E(ANGL)=390.531    |
 | E(IMPR)=77.284     E(VDW )=19.079     E(CDIH)=38.270     E(NOE )=28.329     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1618.855        E(kin)=774.518       temperature=965.937    |
 | Etotal =844.337    grad(E)=66.975     E(BOND)=267.821    E(ANGL)=410.690    |
 | E(IMPR)=74.347     E(VDW )=18.826     E(CDIH)=38.092     E(NOE )=34.560     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1634.464        E(kin)=801.859       temperature=1000.034   |
 | Etotal =832.605    grad(E)=66.753     E(BOND)=270.867    E(ANGL)=374.774    |
 | E(IMPR)=98.201     E(VDW )=20.050     E(CDIH)=35.788     E(NOE )=32.925     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1631.731        E(kin)=788.575       temperature=983.467    |
 | Etotal =843.156    grad(E)=65.924     E(BOND)=251.239    E(ANGL)=417.764    |
 | E(IMPR)=101.115    E(VDW )=19.462     E(CDIH)=34.627     E(NOE )=18.950     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1626.761        E(kin)=803.020       temperature=1001.482   |
 | Etotal =823.741    grad(E)=66.321     E(BOND)=256.117    E(ANGL)=412.048    |
 | E(IMPR)=84.152     E(VDW )=16.164     E(CDIH)=32.857     E(NOE )=22.403     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1609.415        E(kin)=828.495       temperature=1033.253   |
 | Etotal =780.921    grad(E)=63.501     E(BOND)=238.478    E(ANGL)=384.648    |
 | E(IMPR)=90.165     E(VDW )=14.717     E(CDIH)=28.325     E(NOE )=24.588     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1599.483        E(kin)=784.214       temperature=978.028    |
 | Etotal =815.270    grad(E)=67.289     E(BOND)=267.215    E(ANGL)=390.145    |
 | E(IMPR)=85.885     E(VDW )=13.905     E(CDIH)=26.530     E(NOE )=31.589     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1582.018        E(kin)=790.741       temperature=986.169    |
 | Etotal =791.276    grad(E)=63.182     E(BOND)=259.649    E(ANGL)=389.968    |
 | E(IMPR)=73.719     E(VDW )=14.174     E(CDIH)=33.656     E(NOE )=20.110     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1578.966        E(kin)=805.217       temperature=1004.222   |
 | Etotal =773.749    grad(E)=64.440     E(BOND)=264.767    E(ANGL)=356.071    |
 | E(IMPR)=81.172     E(VDW )=15.522     E(CDIH)=32.889     E(NOE )=23.327     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1589.457        E(kin)=753.397       temperature=939.595    |
 | Etotal =836.060    grad(E)=69.151     E(BOND)=323.724    E(ANGL)=376.411    |
 | E(IMPR)=64.738     E(VDW )=15.480     E(CDIH)=34.567     E(NOE )=21.141     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1580.657        E(kin)=804.078       temperature=1002.802   |
 | Etotal =776.579    grad(E)=64.345     E(BOND)=261.598    E(ANGL)=370.164    |
 | E(IMPR)=76.092     E(VDW )=16.032     E(CDIH)=31.641     E(NOE )=21.053     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1582.917        E(kin)=792.059       temperature=987.812    |
 | Etotal =790.858    grad(E)=62.271     E(BOND)=246.280    E(ANGL)=389.898    |
 | E(IMPR)=85.242     E(VDW )=17.025     E(CDIH)=31.150     E(NOE )=21.263     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1594.184        E(kin)=829.036       temperature=1033.927   |
 | Etotal =765.148    grad(E)=60.963     E(BOND)=214.196    E(ANGL)=401.239    |
 | E(IMPR)=82.930     E(VDW )=19.311     E(CDIH)=35.422     E(NOE )=12.050     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1620.400        E(kin)=783.610       temperature=977.275    |
 | Etotal =836.790    grad(E)=65.615     E(BOND)=272.291    E(ANGL)=378.418    |
 | E(IMPR)=109.589    E(VDW )=19.507     E(CDIH)=32.459     E(NOE )=24.525     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1591.274        E(kin)=829.633       temperature=1034.672   |
 | Etotal =761.641    grad(E)=61.238     E(BOND)=228.705    E(ANGL)=362.627    |
 | E(IMPR)=93.629     E(VDW )=18.126     E(CDIH)=26.411     E(NOE )=32.143     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1586.925        E(kin)=811.270       temperature=1011.771   |
 | Etotal =775.656    grad(E)=64.414     E(BOND)=269.495    E(ANGL)=366.769    |
 | E(IMPR)=84.943     E(VDW )=17.450     E(CDIH)=27.605     E(NOE )=9.393      |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1593.701        E(kin)=790.391       temperature=985.732    |
 | Etotal =803.310    grad(E)=65.698     E(BOND)=313.416    E(ANGL)=338.587    |
 | E(IMPR)=86.170     E(VDW )=19.779     E(CDIH)=27.643     E(NOE )=17.715     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1586.274        E(kin)=815.791       temperature=1017.410   |
 | Etotal =770.483    grad(E)=65.879     E(BOND)=267.517    E(ANGL)=368.057    |
 | E(IMPR)=61.209     E(VDW )=20.632     E(CDIH)=24.903     E(NOE )=28.165     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1563.918        E(kin)=816.607       temperature=1018.427   |
 | Etotal =747.311    grad(E)=64.868     E(BOND)=260.047    E(ANGL)=363.096    |
 | E(IMPR)=62.626     E(VDW )=19.066     E(CDIH)=30.708     E(NOE )=11.768     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1606.143        E(kin)=809.686       temperature=1009.796   |
 | Etotal =796.457    grad(E)=66.537     E(BOND)=280.320    E(ANGL)=371.234    |
 | E(IMPR)=61.226     E(VDW )=18.389     E(CDIH)=48.850     E(NOE )=16.438     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1599.597        E(kin)=800.506       temperature=998.346    |
 | Etotal =799.091    grad(E)=65.358     E(BOND)=282.362    E(ANGL)=367.537    |
 | E(IMPR)=70.629     E(VDW )=20.522     E(CDIH)=32.631     E(NOE )=25.410     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1593.373        E(kin)=813.500       temperature=1014.552   |
 | Etotal =779.873    grad(E)=63.186     E(BOND)=264.875    E(ANGL)=377.762    |
 | E(IMPR)=61.453     E(VDW )=20.735     E(CDIH)=29.691     E(NOE )=25.359     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1607.524        E(kin)=777.989       temperature=970.265    |
 | Etotal =829.535    grad(E)=65.956     E(BOND)=301.562    E(ANGL)=376.050    |
 | E(IMPR)=71.330     E(VDW )=22.971     E(CDIH)=32.266     E(NOE )=25.356     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1613.427        E(kin)=802.932       temperature=1001.372   |
 | Etotal =810.495    grad(E)=64.767     E(BOND)=280.246    E(ANGL)=382.357    |
 | E(IMPR)=66.482     E(VDW )=21.102     E(CDIH)=36.586     E(NOE )=23.723     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1596.038        E(kin)=792.551       temperature=988.426    |
 | Etotal =803.487    grad(E)=63.644     E(BOND)=260.095    E(ANGL)=388.846    |
 | E(IMPR)=66.097     E(VDW )=18.814     E(CDIH)=32.691     E(NOE )=36.944     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1609.640        E(kin)=805.503       temperature=1004.578   |
 | Etotal =804.137    grad(E)=63.679     E(BOND)=256.699    E(ANGL)=403.908    |
 | E(IMPR)=67.737     E(VDW )=18.690     E(CDIH)=35.208     E(NOE )=21.896     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1616.626        E(kin)=770.766       temperature=961.256    |
 | Etotal =845.861    grad(E)=64.811     E(BOND)=272.176    E(ANGL)=418.398    |
 | E(IMPR)=86.428     E(VDW )=17.626     E(CDIH)=38.521     E(NOE )=12.711     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1613.934        E(kin)=828.565       temperature=1033.341   |
 | Etotal =785.368    grad(E)=65.684     E(BOND)=267.109    E(ANGL)=371.944    |
 | E(IMPR)=65.601     E(VDW )=16.971     E(CDIH)=46.572     E(NOE )=17.171     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1599.147        E(kin)=790.894       temperature=986.359    |
 | Etotal =808.253    grad(E)=63.398     E(BOND)=247.036    E(ANGL)=396.294    |
 | E(IMPR)=87.631     E(VDW )=17.284     E(CDIH)=38.400     E(NOE )=21.607     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1607.126        E(kin)=793.549       temperature=989.671    |
 | Etotal =813.576    grad(E)=65.242     E(BOND)=263.020    E(ANGL)=405.275    |
 | E(IMPR)=70.382     E(VDW )=15.957     E(CDIH)=33.379     E(NOE )=25.562     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1600.812        E(kin)=784.218       temperature=978.034    |
 | Etotal =816.594    grad(E)=65.883     E(BOND)=291.683    E(ANGL)=385.527    |
 | E(IMPR)=63.549     E(VDW )=15.332     E(CDIH)=39.858     E(NOE )=20.645     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1611.286        E(kin)=801.328       temperature=999.372    |
 | Etotal =809.958    grad(E)=66.374     E(BOND)=269.594    E(ANGL)=364.710    |
 | E(IMPR)=97.186     E(VDW )=14.498     E(CDIH)=34.545     E(NOE )=29.424     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1601.750        E(kin)=799.058       temperature=996.541    |
 | Etotal =802.691    grad(E)=64.527     E(BOND)=251.007    E(ANGL)=397.598    |
 | E(IMPR)=73.444     E(VDW )=15.997     E(CDIH)=44.086     E(NOE )=20.559     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1627.194        E(kin)=807.835       temperature=1007.487   |
 | Etotal =819.359    grad(E)=67.471     E(BOND)=294.888    E(ANGL)=365.305    |
 | E(IMPR)=83.218     E(VDW )=16.768     E(CDIH)=46.506     E(NOE )=12.674     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1623.212        E(kin)=830.186       temperature=1035.363   |
 | Etotal =793.025    grad(E)=64.829     E(BOND)=266.905    E(ANGL)=367.526    |
 | E(IMPR)=84.705     E(VDW )=18.791     E(CDIH)=41.644     E(NOE )=13.454     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1615.055        E(kin)=815.200       temperature=1016.673   |
 | Etotal =799.855    grad(E)=66.140     E(BOND)=270.693    E(ANGL)=374.506    |
 | E(IMPR)=74.495     E(VDW )=18.794     E(CDIH)=38.430     E(NOE )=22.937     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1624.810        E(kin)=799.860       temperature=997.542    |
 | Etotal =824.949    grad(E)=68.957     E(BOND)=284.163    E(ANGL)=384.683    |
 | E(IMPR)=83.698     E(VDW )=18.712     E(CDIH)=34.181     E(NOE )=19.511     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1618.607        E(kin)=820.861       temperature=1023.732   |
 | Etotal =797.746    grad(E)=66.397     E(BOND)=312.575    E(ANGL)=341.386    |
 | E(IMPR)=65.475     E(VDW )=16.752     E(CDIH)=41.376     E(NOE )=20.183     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1631.137        E(kin)=753.736       temperature=940.018    |
 | Etotal =877.401    grad(E)=71.321     E(BOND)=308.733    E(ANGL)=429.443    |
 | E(IMPR)=80.544     E(VDW )=16.593     E(CDIH)=32.602     E(NOE )=9.486      |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1614.768        E(kin)=819.816       temperature=1022.429   |
 | Etotal =794.952    grad(E)=65.916     E(BOND)=278.305    E(ANGL)=376.862    |
 | E(IMPR)=66.910     E(VDW )=16.980     E(CDIH)=38.435     E(NOE )=17.459     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1615.401        E(kin)=801.463       temperature=999.541    |
 | Etotal =813.937    grad(E)=67.230     E(BOND)=295.422    E(ANGL)=373.972    |
 | E(IMPR)=77.955     E(VDW )=16.258     E(CDIH)=40.498     E(NOE )=9.832      |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1612.822        E(kin)=795.657       temperature=992.299    |
 | Etotal =817.165    grad(E)=66.755     E(BOND)=281.266    E(ANGL)=390.727    |
 | E(IMPR)=73.873     E(VDW )=16.495     E(CDIH)=34.704     E(NOE )=20.099     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1627.044        E(kin)=747.945       temperature=932.796    |
 | Etotal =879.099    grad(E)=69.901     E(BOND)=311.465    E(ANGL)=432.282    |
 | E(IMPR)=67.946     E(VDW )=16.072     E(CDIH)=34.540     E(NOE )=16.795     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1642.902        E(kin)=760.306       temperature=948.211    |
 | Etotal =882.596    grad(E)=71.608     E(BOND)=340.082    E(ANGL)=374.529    |
 | E(IMPR)=102.766    E(VDW )=16.202     E(CDIH)=29.329     E(NOE )=19.687     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1614.212        E(kin)=794.723       temperature=991.134    |
 | Etotal =819.490    grad(E)=68.315     E(BOND)=289.168    E(ANGL)=381.035    |
 | E(IMPR)=76.113     E(VDW )=17.696     E(CDIH)=33.618     E(NOE )=21.861     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1600.520        E(kin)=830.254       temperature=1035.446   |
 | Etotal =770.266    grad(E)=65.385     E(BOND)=247.608    E(ANGL)=368.429    |
 | E(IMPR)=85.530     E(VDW )=17.482     E(CDIH)=35.484     E(NOE )=15.734     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1604.358        E(kin)=812.389       temperature=1013.167   |
 | Etotal =791.969    grad(E)=64.850     E(BOND)=264.871    E(ANGL)=385.352    |
 | E(IMPR)=78.023     E(VDW )=18.029     E(CDIH)=33.250     E(NOE )=12.442     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1609.998        E(kin)=831.188       temperature=1036.611   |
 | Etotal =778.810    grad(E)=64.186     E(BOND)=280.725    E(ANGL)=336.989    |
 | E(IMPR)=93.509     E(VDW )=16.981     E(CDIH)=33.581     E(NOE )=17.025     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1592.751        E(kin)=801.512       temperature=999.601    |
 | Etotal =791.239    grad(E)=66.136     E(BOND)=278.349    E(ANGL)=387.717    |
 | E(IMPR)=66.517     E(VDW )=15.638     E(CDIH)=27.599     E(NOE )=15.420     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1595.374        E(kin)=817.214       temperature=1019.184   |
 | Etotal =778.160    grad(E)=64.873     E(BOND)=283.215    E(ANGL)=338.966    |
 | E(IMPR)=100.369    E(VDW )=15.258     E(CDIH)=29.425     E(NOE )=10.927     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1589.969        E(kin)=780.767       temperature=973.729    |
 | Etotal =809.202    grad(E)=65.563     E(BOND)=269.750    E(ANGL)=400.549    |
 | E(IMPR)=80.084     E(VDW )=16.131     E(CDIH)=30.191     E(NOE )=12.497     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1598.427        E(kin)=824.010       temperature=1027.660   |
 | Etotal =774.416    grad(E)=64.110     E(BOND)=274.139    E(ANGL)=350.573    |
 | E(IMPR)=81.982     E(VDW )=14.839     E(CDIH)=34.534     E(NOE )=18.349     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2919.066        E(kin)=825.966       temperature=1030.099   |
 | Etotal =2093.101   grad(E)=164.368    E(BOND)=233.662    E(ANGL)=984.104    |
 | E(IMPR)=805.910    E(VDW )=15.365     E(CDIH)=33.956     E(NOE )=20.103     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1835.926        E(kin)=918.518       temperature=1145.524   |
 | Etotal =917.408    grad(E)=110.474    E(BOND)=267.687    E(ANGL)=406.567    |
 | E(IMPR)=180.216    E(VDW )=15.986     E(CDIH)=31.909     E(NOE )=15.042     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1751.620        E(kin)=802.362       temperature=1000.662   |
 | Etotal =949.258    grad(E)=109.214    E(BOND)=334.986    E(ANGL)=366.346    |
 | E(IMPR)=186.395    E(VDW )=16.715     E(CDIH)=29.547     E(NOE )=15.268     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1737.751        E(kin)=780.474       temperature=973.364    |
 | Etotal =957.277    grad(E)=105.922    E(BOND)=277.829    E(ANGL)=451.135    |
 | E(IMPR)=157.521    E(VDW )=16.120     E(CDIH)=31.812     E(NOE )=22.861     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1709.797        E(kin)=818.402       temperature=1020.666   |
 | Etotal =891.394    grad(E)=104.705    E(BOND)=298.499    E(ANGL)=394.720    |
 | E(IMPR)=136.094    E(VDW )=15.669     E(CDIH)=31.064     E(NOE )=15.348     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1702.863        E(kin)=795.969       temperature=992.688    |
 | Etotal =906.894    grad(E)=101.466    E(BOND)=287.168    E(ANGL)=408.814    |
 | E(IMPR)=152.363    E(VDW )=16.832     E(CDIH)=30.562     E(NOE )=11.155     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1733.601        E(kin)=788.219       temperature=983.023    |
 | Etotal =945.383    grad(E)=104.363    E(BOND)=281.659    E(ANGL)=439.372    |
 | E(IMPR)=158.939    E(VDW )=17.984     E(CDIH)=29.088     E(NOE )=18.341     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1709.401        E(kin)=789.781       temperature=984.971    |
 | Etotal =919.620    grad(E)=101.041    E(BOND)=280.154    E(ANGL)=429.622    |
 | E(IMPR)=131.730    E(VDW )=19.585     E(CDIH)=32.439     E(NOE )=26.089     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1739.369        E(kin)=799.274       temperature=996.811    |
 | Etotal =940.095    grad(E)=103.933    E(BOND)=313.516    E(ANGL)=429.317    |
 | E(IMPR)=132.296    E(VDW )=18.189     E(CDIH)=35.934     E(NOE )=10.841     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1728.237        E(kin)=820.408       temperature=1023.168   |
 | Etotal =907.829    grad(E)=101.036    E(BOND)=293.724    E(ANGL)=452.019    |
 | E(IMPR)=96.639     E(VDW )=16.680     E(CDIH)=33.622     E(NOE )=15.146     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1755.562        E(kin)=774.057       temperature=965.361    |
 | Etotal =981.504    grad(E)=110.811    E(BOND)=306.150    E(ANGL)=448.367    |
 | E(IMPR)=169.483    E(VDW )=15.903     E(CDIH)=27.598     E(NOE )=14.003     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1716.539        E(kin)=829.008       temperature=1033.893   |
 | Etotal =887.532    grad(E)=99.986     E(BOND)=282.241    E(ANGL)=422.179    |
 | E(IMPR)=110.830    E(VDW )=16.763     E(CDIH)=30.774     E(NOE )=24.745     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1724.802        E(kin)=828.319       temperature=1033.034   |
 | Etotal =896.483    grad(E)=101.319    E(BOND)=270.081    E(ANGL)=435.983    |
 | E(IMPR)=113.582    E(VDW )=17.443     E(CDIH)=33.780     E(NOE )=25.613     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1723.405        E(kin)=818.700       temperature=1021.038   |
 | Etotal =904.704    grad(E)=106.788    E(BOND)=303.319    E(ANGL)=392.036    |
 | E(IMPR)=141.310    E(VDW )=17.005     E(CDIH)=31.787     E(NOE )=19.248     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1736.639        E(kin)=813.920       temperature=1015.076   |
 | Etotal =922.719    grad(E)=104.574    E(BOND)=317.142    E(ANGL)=408.756    |
 | E(IMPR)=121.373    E(VDW )=16.432     E(CDIH)=35.830     E(NOE )=23.186     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1730.726        E(kin)=772.013       temperature=962.811    |
 | Etotal =958.713    grad(E)=106.503    E(BOND)=290.340    E(ANGL)=465.476    |
 | E(IMPR)=135.821    E(VDW )=15.694     E(CDIH)=37.995     E(NOE )=13.387     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1743.562        E(kin)=829.401       temperature=1034.383   |
 | Etotal =914.161    grad(E)=105.252    E(BOND)=287.762    E(ANGL)=442.988    |
 | E(IMPR)=109.873    E(VDW )=15.924     E(CDIH)=33.907     E(NOE )=23.708     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1741.876        E(kin)=808.835       temperature=1008.735   |
 | Etotal =933.041    grad(E)=110.092    E(BOND)=316.506    E(ANGL)=430.079    |
 | E(IMPR)=116.949    E(VDW )=15.344     E(CDIH)=27.266     E(NOE )=26.897     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1737.794        E(kin)=818.592       temperature=1020.902   |
 | Etotal =919.202    grad(E)=104.643    E(BOND)=290.875    E(ANGL)=427.252    |
 | E(IMPR)=124.803    E(VDW )=15.501     E(CDIH)=34.461     E(NOE )=26.309     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1743.294        E(kin)=795.414       temperature=991.996    |
 | Etotal =947.880    grad(E)=109.531    E(BOND)=320.336    E(ANGL)=446.942    |
 | E(IMPR)=116.630    E(VDW )=14.935     E(CDIH)=25.446     E(NOE )=23.591     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1745.365        E(kin)=777.244       temperature=969.336    |
 | Etotal =968.121    grad(E)=112.004    E(BOND)=328.969    E(ANGL)=449.683    |
 | E(IMPR)=126.700    E(VDW )=15.461     E(CDIH)=23.778     E(NOE )=23.529     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1755.074        E(kin)=800.504       temperature=998.345    |
 | Etotal =954.570    grad(E)=107.260    E(BOND)=290.797    E(ANGL)=452.994    |
 | E(IMPR)=131.536    E(VDW )=16.831     E(CDIH)=30.644     E(NOE )=31.767     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1762.262        E(kin)=814.460       temperature=1015.750   |
 | Etotal =947.802    grad(E)=110.137    E(BOND)=347.661    E(ANGL)=387.896    |
 | E(IMPR)=137.842    E(VDW )=17.015     E(CDIH)=37.606     E(NOE )=19.782     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1745.156        E(kin)=806.448       temperature=1005.757   |
 | Etotal =938.708    grad(E)=106.289    E(BOND)=273.469    E(ANGL)=440.252    |
 | E(IMPR)=136.163    E(VDW )=18.231     E(CDIH)=36.791     E(NOE )=33.801     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1743.048        E(kin)=767.077       temperature=956.656    |
 | Etotal =975.971    grad(E)=108.612    E(BOND)=290.710    E(ANGL)=462.938    |
 | E(IMPR)=138.797    E(VDW )=18.108     E(CDIH)=29.763     E(NOE )=35.655     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1743.976        E(kin)=788.378       temperature=983.222    |
 | Etotal =955.598    grad(E)=105.970    E(BOND)=312.910    E(ANGL)=464.184    |
 | E(IMPR)=106.993    E(VDW )=16.060     E(CDIH)=27.603     E(NOE )=27.848     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1720.990        E(kin)=748.032       temperature=932.904    |
 | Etotal =972.958    grad(E)=109.404    E(BOND)=326.893    E(ANGL)=462.974    |
 | E(IMPR)=125.298    E(VDW )=13.774     E(CDIH)=27.315     E(NOE )=16.703     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1716.948        E(kin)=799.508       temperature=997.102    |
 | Etotal =917.441    grad(E)=106.000    E(BOND)=327.581    E(ANGL)=395.777    |
 | E(IMPR)=128.626    E(VDW )=14.387     E(CDIH)=27.333     E(NOE )=23.736     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1711.701        E(kin)=752.395       temperature=938.345    |
 | Etotal =959.306    grad(E)=103.334    E(BOND)=358.189    E(ANGL)=427.762    |
 | E(IMPR)=117.983    E(VDW )=15.354     E(CDIH)=21.803     E(NOE )=18.215     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1691.349        E(kin)=803.025       temperature=1001.488   |
 | Etotal =888.325    grad(E)=99.506     E(BOND)=290.340    E(ANGL)=402.248    |
 | E(IMPR)=129.384    E(VDW )=15.849     E(CDIH)=28.694     E(NOE )=21.809     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1715.617        E(kin)=829.404       temperature=1034.386   |
 | Etotal =886.213    grad(E)=98.844     E(BOND)=304.411    E(ANGL)=410.313    |
 | E(IMPR)=116.680    E(VDW )=15.970     E(CDIH)=25.062     E(NOE )=13.779     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1690.618        E(kin)=803.354       temperature=1001.899   |
 | Etotal =887.264    grad(E)=103.107    E(BOND)=289.641    E(ANGL)=434.802    |
 | E(IMPR)=108.134    E(VDW )=14.969     E(CDIH)=25.474     E(NOE )=14.243     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1700.251        E(kin)=815.295       temperature=1016.791   |
 | Etotal =884.956    grad(E)=103.386    E(BOND)=283.716    E(ANGL)=394.676    |
 | E(IMPR)=137.623    E(VDW )=15.427     E(CDIH)=36.173     E(NOE )=17.340     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1720.197        E(kin)=809.732       temperature=1009.853   |
 | Etotal =910.465    grad(E)=107.175    E(BOND)=289.976    E(ANGL)=422.174    |
 | E(IMPR)=125.237    E(VDW )=16.820     E(CDIH)=40.935     E(NOE )=15.323     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1707.004        E(kin)=805.904       temperature=1005.079   |
 | Etotal =901.100    grad(E)=100.833    E(BOND)=312.351    E(ANGL)=407.434    |
 | E(IMPR)=104.934    E(VDW )=17.247     E(CDIH)=34.542     E(NOE )=24.592     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1725.232        E(kin)=793.879       temperature=990.082    |
 | Etotal =931.353    grad(E)=110.041    E(BOND)=306.739    E(ANGL)=406.864    |
 | E(IMPR)=139.021    E(VDW )=16.496     E(CDIH)=34.532     E(NOE )=27.700     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1694.042        E(kin)=828.150       temperature=1032.823   |
 | Etotal =865.892    grad(E)=100.599    E(BOND)=314.792    E(ANGL)=372.212    |
 | E(IMPR)=106.314    E(VDW )=15.659     E(CDIH)=31.574     E(NOE )=25.340     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1703.590        E(kin)=839.567       temperature=1047.061   |
 | Etotal =864.024    grad(E)=100.160    E(BOND)=311.896    E(ANGL)=392.195    |
 | E(IMPR)=95.723     E(VDW )=15.758     E(CDIH)=27.039     E(NOE )=21.412     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1699.658        E(kin)=782.075       temperature=975.361    |
 | Etotal =917.582    grad(E)=99.723     E(BOND)=364.538    E(ANGL)=394.244    |
 | E(IMPR)=85.349     E(VDW )=16.181     E(CDIH)=28.942     E(NOE )=28.328     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1695.717        E(kin)=830.504       temperature=1035.759   |
 | Etotal =865.213    grad(E)=97.209     E(BOND)=279.717    E(ANGL)=392.265    |
 | E(IMPR)=126.544    E(VDW )=15.839     E(CDIH)=31.670     E(NOE )=19.177     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1707.695        E(kin)=791.214       temperature=986.758    |
 | Etotal =916.481    grad(E)=100.673    E(BOND)=287.141    E(ANGL)=429.802    |
 | E(IMPR)=134.279    E(VDW )=16.043     E(CDIH)=26.088     E(NOE )=23.128     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1702.609        E(kin)=804.142       temperature=1002.881   |
 | Etotal =898.467    grad(E)=103.548    E(BOND)=283.627    E(ANGL)=432.390    |
 | E(IMPR)=113.350    E(VDW )=16.692     E(CDIH)=27.597     E(NOE )=24.812     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1709.109        E(kin)=801.736       temperature=999.880    |
 | Etotal =907.373    grad(E)=100.468    E(BOND)=300.889    E(ANGL)=427.415    |
 | E(IMPR)=122.174    E(VDW )=17.396     E(CDIH)=25.770     E(NOE )=13.729     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1700.698        E(kin)=870.485       temperature=1085.621   |
 | Etotal =830.213    grad(E)=99.629     E(BOND)=270.981    E(ANGL)=375.782    |
 | E(IMPR)=113.440    E(VDW )=17.148     E(CDIH)=31.796     E(NOE )=21.066     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1699.217        E(kin)=810.049       temperature=1010.248   |
 | Etotal =889.169    grad(E)=101.855    E(BOND)=290.317    E(ANGL)=409.704    |
 | E(IMPR)=125.834    E(VDW )=16.678     E(CDIH)=31.757     E(NOE )=14.878     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1708.777        E(kin)=808.029       temperature=1007.730   |
 | Etotal =900.748    grad(E)=102.482    E(BOND)=338.924    E(ANGL)=385.370    |
 | E(IMPR)=103.566    E(VDW )=15.029     E(CDIH)=41.902     E(NOE )=15.955     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1745.584        E(kin)=786.977       temperature=981.474    |
 | Etotal =958.608    grad(E)=106.017    E(BOND)=302.787    E(ANGL)=454.176    |
 | E(IMPR)=128.446    E(VDW )=14.807     E(CDIH)=44.760     E(NOE )=13.632     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1719.364        E(kin)=791.887       temperature=987.598    |
 | Etotal =927.477    grad(E)=103.498    E(BOND)=362.446    E(ANGL)=397.409    |
 | E(IMPR)=107.262    E(VDW )=14.503     E(CDIH)=33.167     E(NOE )=12.689     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1698.172        E(kin)=852.142       temperature=1062.744   |
 | Etotal =846.030    grad(E)=95.295     E(BOND)=325.935    E(ANGL)=374.464    |
 | E(IMPR)=81.302     E(VDW )=13.640     E(CDIH)=32.378     E(NOE )=18.312     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1697.802        E(kin)=814.912       temperature=1016.313   |
 | Etotal =882.890    grad(E)=100.882    E(BOND)=317.086    E(ANGL)=387.169    |
 | E(IMPR)=112.688    E(VDW )=13.881     E(CDIH)=32.343     E(NOE )=19.723     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1700.046        E(kin)=838.245       temperature=1045.413   |
 | Etotal =861.801    grad(E)=101.020    E(BOND)=269.204    E(ANGL)=421.545    |
 | E(IMPR)=106.032    E(VDW )=14.005     E(CDIH)=26.835     E(NOE )=24.180     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1716.420        E(kin)=766.388       temperature=955.797    |
 | Etotal =950.032    grad(E)=107.348    E(BOND)=295.160    E(ANGL)=442.373    |
 | E(IMPR)=137.081    E(VDW )=15.673     E(CDIH)=33.413     E(NOE )=26.333     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1746.531        E(kin)=809.276       temperature=1009.285   |
 | Etotal =937.254    grad(E)=102.977    E(BOND)=282.060    E(ANGL)=444.795    |
 | E(IMPR)=128.209    E(VDW )=16.275     E(CDIH)=45.335     E(NOE )=20.581     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1732.370        E(kin)=823.610       temperature=1027.161   |
 | Etotal =908.760    grad(E)=100.175    E(BOND)=304.347    E(ANGL)=428.927    |
 | E(IMPR)=90.812     E(VDW )=17.246     E(CDIH)=44.105     E(NOE )=23.324     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1751.611        E(kin)=797.391       temperature=994.461    |
 | Etotal =954.221    grad(E)=109.574    E(BOND)=304.451    E(ANGL)=447.970    |
 | E(IMPR)=129.115    E(VDW )=16.074     E(CDIH)=34.361     E(NOE )=22.251     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1710.237        E(kin)=814.492       temperature=1015.789   |
 | Etotal =895.745    grad(E)=104.952    E(BOND)=325.425    E(ANGL)=388.602    |
 | E(IMPR)=117.875    E(VDW )=14.909     E(CDIH)=28.821     E(NOE )=20.113     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1710.411        E(kin)=787.779       temperature=982.475    |
 | Etotal =922.632    grad(E)=105.056    E(BOND)=316.081    E(ANGL)=433.855    |
 | E(IMPR)=113.918    E(VDW )=15.197     E(CDIH)=26.467     E(NOE )=17.112     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1713.705        E(kin)=788.290       temperature=983.112    |
 | Etotal =925.414    grad(E)=105.552    E(BOND)=342.084    E(ANGL)=400.201    |
 | E(IMPR)=121.289    E(VDW )=15.945     E(CDIH)=28.685     E(NOE )=17.211     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1696.539        E(kin)=794.113       temperature=990.374    |
 | Etotal =902.425    grad(E)=102.636    E(BOND)=273.748    E(ANGL)=451.509    |
 | E(IMPR)=110.354    E(VDW )=16.138     E(CDIH)=31.927     E(NOE )=18.750     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1719.154        E(kin)=786.918       temperature=981.401    |
 | Etotal =932.236    grad(E)=104.591    E(BOND)=347.676    E(ANGL)=403.856    |
 | E(IMPR)=118.900    E(VDW )=17.023     E(CDIH)=34.194     E(NOE )=10.587     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1715.982        E(kin)=815.585       temperature=1017.153   |
 | Etotal =900.397    grad(E)=101.897    E(BOND)=338.224    E(ANGL)=388.927    |
 | E(IMPR)=115.787    E(VDW )=17.918     E(CDIH)=32.639     E(NOE )=6.901      |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1711.313        E(kin)=744.313       temperature=928.266    |
 | Etotal =967.000    grad(E)=108.491    E(BOND)=328.870    E(ANGL)=462.378    |
 | E(IMPR)=105.435    E(VDW )=20.349     E(CDIH)=37.147     E(NOE )=12.822     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1718.853        E(kin)=819.390       temperature=1021.897   |
 | Etotal =899.463    grad(E)=100.572    E(BOND)=314.638    E(ANGL)=383.814    |
 | E(IMPR)=122.375    E(VDW )=20.211     E(CDIH)=42.761     E(NOE )=15.664     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1721.747        E(kin)=816.821       temperature=1018.695   |
 | Etotal =904.925    grad(E)=100.776    E(BOND)=306.167    E(ANGL)=415.310    |
 | E(IMPR)=99.657     E(VDW )=20.603     E(CDIH)=47.784     E(NOE )=15.404     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1716.102        E(kin)=789.480       temperature=984.596    |
 | Etotal =926.621    grad(E)=104.482    E(BOND)=308.789    E(ANGL)=432.748    |
 | E(IMPR)=110.470    E(VDW )=20.802     E(CDIH)=39.630     E(NOE )=14.182     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1693.562        E(kin)=841.063       temperature=1048.927   |
 | Etotal =852.499    grad(E)=99.532     E(BOND)=290.024    E(ANGL)=380.550    |
 | E(IMPR)=109.695    E(VDW )=21.046     E(CDIH)=36.065     E(NOE )=15.118     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1719.714        E(kin)=805.711       temperature=1004.838   |
 | Etotal =914.003    grad(E)=100.257    E(BOND)=327.468    E(ANGL)=416.566    |
 | E(IMPR)=86.649     E(VDW )=20.815     E(CDIH)=38.590     E(NOE )=23.915     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1717.461        E(kin)=826.371       temperature=1030.604   |
 | Etotal =891.090    grad(E)=97.197     E(BOND)=275.596    E(ANGL)=457.047    |
 | E(IMPR)=76.654     E(VDW )=22.102     E(CDIH)=34.287     E(NOE )=25.405     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1722.506        E(kin)=812.098       temperature=1012.804   |
 | Etotal =910.408    grad(E)=100.852    E(BOND)=330.461    E(ANGL)=409.669    |
 | E(IMPR)=99.623     E(VDW )=22.560     E(CDIH)=31.393     E(NOE )=16.702     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1702.290        E(kin)=808.872       temperature=1008.780   |
 | Etotal =893.418    grad(E)=102.082    E(BOND)=310.540    E(ANGL)=394.486    |
 | E(IMPR)=103.545    E(VDW )=21.726     E(CDIH)=42.112     E(NOE )=21.009     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1722.237        E(kin)=774.222       temperature=965.567    |
 | Etotal =948.015    grad(E)=105.240    E(BOND)=289.681    E(ANGL)=464.504    |
 | E(IMPR)=125.300    E(VDW )=21.176     E(CDIH)=38.931     E(NOE )=8.425      |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1719.631        E(kin)=836.355       temperature=1043.055   |
 | Etotal =883.277    grad(E)=98.398     E(BOND)=251.829    E(ANGL)=436.197    |
 | E(IMPR)=123.541    E(VDW )=21.189     E(CDIH)=33.626     E(NOE )=16.896     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1734.080        E(kin)=808.236       temperature=1007.988   |
 | Etotal =925.844    grad(E)=108.178    E(BOND)=291.066    E(ANGL)=464.475    |
 | E(IMPR)=97.214     E(VDW )=20.801     E(CDIH)=34.947     E(NOE )=17.341     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1720.837        E(kin)=819.662       temperature=1022.237   |
 | Etotal =901.175    grad(E)=101.177    E(BOND)=313.311    E(ANGL)=408.049    |
 | E(IMPR)=91.940     E(VDW )=20.826     E(CDIH)=39.065     E(NOE )=27.984     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1735.009        E(kin)=777.302       temperature=969.408    |
 | Etotal =957.706    grad(E)=106.859    E(BOND)=350.730    E(ANGL)=429.552    |
 | E(IMPR)=87.550     E(VDW )=21.273     E(CDIH)=40.356     E(NOE )=28.246     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1748.082        E(kin)=776.621       temperature=968.559    |
 | Etotal =971.461    grad(E)=108.847    E(BOND)=344.300    E(ANGL)=416.282    |
 | E(IMPR)=124.200    E(VDW )=21.962     E(CDIH)=44.412     E(NOE )=20.305     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1736.864        E(kin)=787.976       temperature=982.720    |
 | Etotal =948.888    grad(E)=109.831    E(BOND)=303.255    E(ANGL)=445.161    |
 | E(IMPR)=122.531    E(VDW )=22.206     E(CDIH)=39.771     E(NOE )=15.965     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1708.582        E(kin)=784.157       temperature=977.957    |
 | Etotal =924.425    grad(E)=100.935    E(BOND)=332.626    E(ANGL)=418.487    |
 | E(IMPR)=101.942    E(VDW )=23.355     E(CDIH)=33.572     E(NOE )=14.443     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1709.668        E(kin)=791.834       temperature=987.532    |
 | Etotal =917.833    grad(E)=106.925    E(BOND)=300.261    E(ANGL)=429.725    |
 | E(IMPR)=114.511    E(VDW )=24.955     E(CDIH)=32.288     E(NOE )=16.094     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1727.377        E(kin)=798.808       temperature=996.229    |
 | Etotal =928.570    grad(E)=106.550    E(BOND)=288.012    E(ANGL)=457.508    |
 | E(IMPR)=112.596    E(VDW )=25.015     E(CDIH)=31.330     E(NOE )=14.108     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1739.336        E(kin)=767.581       temperature=957.285    |
 | Etotal =971.754    grad(E)=106.951    E(BOND)=265.234    E(ANGL)=492.079    |
 | E(IMPR)=132.915    E(VDW )=26.536     E(CDIH)=32.464     E(NOE )=22.526     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1727.818        E(kin)=751.419       temperature=937.129    |
 | Etotal =976.399    grad(E)=105.091    E(BOND)=311.647    E(ANGL)=490.249    |
 | E(IMPR)=98.654     E(VDW )=25.683     E(CDIH)=34.080     E(NOE )=16.086     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1741.416        E(kin)=830.032       temperature=1035.170   |
 | Etotal =911.384    grad(E)=103.617    E(BOND)=262.081    E(ANGL)=447.318    |
 | E(IMPR)=121.975    E(VDW )=24.651     E(CDIH)=34.828     E(NOE )=20.532     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1733.368        E(kin)=817.180       temperature=1019.141   |
 | Etotal =916.188    grad(E)=102.137    E(BOND)=301.075    E(ANGL)=391.216    |
 | E(IMPR)=134.489    E(VDW )=21.163     E(CDIH)=35.254     E(NOE )=32.990     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1721.789        E(kin)=812.254       temperature=1012.999   |
 | Etotal =909.535    grad(E)=100.813    E(BOND)=326.899    E(ANGL)=386.228    |
 | E(IMPR)=113.458    E(VDW )=21.127     E(CDIH)=34.446     E(NOE )=27.378     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1725.974        E(kin)=807.240       temperature=1006.746   |
 | Etotal =918.734    grad(E)=102.844    E(BOND)=311.195    E(ANGL)=422.161    |
 | E(IMPR)=107.898    E(VDW )=20.162     E(CDIH)=35.569     E(NOE )=21.749     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1710.858        E(kin)=794.250       temperature=990.545    |
 | Etotal =916.608    grad(E)=101.619    E(BOND)=321.850    E(ANGL)=430.063    |
 | E(IMPR)=91.127     E(VDW )=20.109     E(CDIH)=36.017     E(NOE )=17.443     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1724.316        E(kin)=815.385       temperature=1016.903   |
 | Etotal =908.931    grad(E)=103.978    E(BOND)=283.744    E(ANGL)=426.947    |
 | E(IMPR)=110.823    E(VDW )=20.669     E(CDIH)=41.170     E(NOE )=25.579     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1729.296        E(kin)=821.651       temperature=1024.717   |
 | Etotal =907.645    grad(E)=105.597    E(BOND)=259.399    E(ANGL)=441.918    |
 | E(IMPR)=134.463    E(VDW )=22.803     E(CDIH)=36.830     E(NOE )=12.231     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1729.509        E(kin)=818.260       temperature=1020.488   |
 | Etotal =911.250    grad(E)=103.526    E(BOND)=279.024    E(ANGL)=439.982    |
 | E(IMPR)=115.104    E(VDW )=21.374     E(CDIH)=38.491     E(NOE )=17.276     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1715.067        E(kin)=829.473       temperature=1034.473   |
 | Etotal =885.594    grad(E)=103.667    E(BOND)=278.341    E(ANGL)=416.847    |
 | E(IMPR)=122.196    E(VDW )=19.993     E(CDIH)=37.811     E(NOE )=10.406     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1723.191        E(kin)=826.223       temperature=1030.420   |
 | Etotal =896.968    grad(E)=104.677    E(BOND)=300.731    E(ANGL)=419.703    |
 | E(IMPR)=104.447    E(VDW )=19.069     E(CDIH)=37.703     E(NOE )=15.316     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1709.525        E(kin)=808.389       temperature=1008.179   |
 | Etotal =901.135    grad(E)=101.842    E(BOND)=308.390    E(ANGL)=415.833    |
 | E(IMPR)=106.053    E(VDW )=19.040     E(CDIH)=34.637     E(NOE )=17.182     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1724.131        E(kin)=762.880       temperature=951.422    |
 | Etotal =961.251    grad(E)=107.804    E(BOND)=303.814    E(ANGL)=448.575    |
 | E(IMPR)=143.836    E(VDW )=19.821     E(CDIH)=34.295     E(NOE )=10.911     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1723.422        E(kin)=832.322       temperature=1038.026   |
 | Etotal =891.100    grad(E)=104.028    E(BOND)=319.154    E(ANGL)=393.248    |
 | E(IMPR)=109.617    E(VDW )=18.196     E(CDIH)=30.637     E(NOE )=20.248     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1716.424        E(kin)=817.720       temperature=1019.815   |
 | Etotal =898.704    grad(E)=101.279    E(BOND)=330.365    E(ANGL)=410.722    |
 | E(IMPR)=76.593     E(VDW )=19.083     E(CDIH)=32.521     E(NOE )=29.420     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1726.306        E(kin)=774.515       temperature=965.932    |
 | Etotal =951.791    grad(E)=104.380    E(BOND)=321.502    E(ANGL)=436.471    |
 | E(IMPR)=118.386    E(VDW )=19.416     E(CDIH)=32.869     E(NOE )=23.148     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1721.435        E(kin)=805.720       temperature=1004.849   |
 | Etotal =915.715    grad(E)=102.180    E(BOND)=300.046    E(ANGL)=414.023    |
 | E(IMPR)=136.645    E(VDW )=19.297     E(CDIH)=23.735     E(NOE )=21.968     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1702.529        E(kin)=818.465       temperature=1020.744   |
 | Etotal =884.064    grad(E)=98.526     E(BOND)=310.542    E(ANGL)=409.832    |
 | E(IMPR)=102.989    E(VDW )=19.563     E(CDIH)=24.870     E(NOE )=16.268     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1703.503        E(kin)=776.681       temperature=968.634    |
 | Etotal =926.822    grad(E)=96.822     E(BOND)=315.400    E(ANGL)=428.191    |
 | E(IMPR)=111.933    E(VDW )=19.812     E(CDIH)=28.610     E(NOE )=22.875     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1717.726        E(kin)=799.526       temperature=997.124    |
 | Etotal =918.200    grad(E)=98.334     E(BOND)=294.451    E(ANGL)=431.540    |
 | E(IMPR)=123.791    E(VDW )=19.581     E(CDIH)=28.409     E(NOE )=20.428     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1723.454        E(kin)=812.964       temperature=1013.884   |
 | Etotal =910.490    grad(E)=100.493    E(BOND)=331.646    E(ANGL)=414.763    |
 | E(IMPR)=94.208     E(VDW )=19.573     E(CDIH)=24.252     E(NOE )=26.049     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1701.679        E(kin)=804.324       temperature=1003.108   |
 | Etotal =897.355    grad(E)=98.104     E(BOND)=321.706    E(ANGL)=408.922    |
 | E(IMPR)=98.629     E(VDW )=20.824     E(CDIH)=28.081     E(NOE )=19.192     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1717.179        E(kin)=812.699       temperature=1013.553   |
 | Etotal =904.481    grad(E)=101.980    E(BOND)=353.317    E(ANGL)=383.206    |
 | E(IMPR)=105.726    E(VDW )=20.707     E(CDIH)=28.905     E(NOE )=12.620     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1704.159        E(kin)=796.109       temperature=992.863    |
 | Etotal =908.050    grad(E)=100.518    E(BOND)=280.899    E(ANGL)=457.655    |
 | E(IMPR)=97.606     E(VDW )=18.808     E(CDIH)=34.063     E(NOE )=19.020     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1708.140        E(kin)=804.267       temperature=1003.037   |
 | Etotal =903.874    grad(E)=97.791     E(BOND)=305.005    E(ANGL)=412.488    |
 | E(IMPR)=114.266    E(VDW )=17.738     E(CDIH)=29.527     E(NOE )=24.849     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1734.570        E(kin)=767.779       temperature=957.531    |
 | Etotal =966.792    grad(E)=104.099    E(BOND)=330.286    E(ANGL)=441.978    |
 | E(IMPR)=110.319    E(VDW )=18.044     E(CDIH)=38.662     E(NOE )=27.503     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1710.147        E(kin)=806.562       temperature=1005.900   |
 | Etotal =903.585    grad(E)=99.194     E(BOND)=296.200    E(ANGL)=420.783    |
 | E(IMPR)=105.362    E(VDW )=17.383     E(CDIH)=43.358     E(NOE )=20.499     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1727.706        E(kin)=783.472       temperature=977.103    |
 | Etotal =944.234    grad(E)=101.397    E(BOND)=305.530    E(ANGL)=419.529    |
 | E(IMPR)=132.890    E(VDW )=17.617     E(CDIH)=46.631     E(NOE )=22.038     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1732.134        E(kin)=755.598       temperature=942.340    |
 | Etotal =976.536    grad(E)=105.279    E(BOND)=374.742    E(ANGL)=413.046    |
 | E(IMPR)=112.107    E(VDW )=19.064     E(CDIH)=39.962     E(NOE )=17.616     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1703.064        E(kin)=790.071       temperature=985.333    |
 | Etotal =912.993    grad(E)=100.948    E(BOND)=317.103    E(ANGL)=405.845    |
 | E(IMPR)=121.983    E(VDW )=18.137     E(CDIH)=36.273     E(NOE )=13.652     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1727.342        E(kin)=768.119       temperature=957.956    |
 | Etotal =959.223    grad(E)=107.722    E(BOND)=334.639    E(ANGL)=413.585    |
 | E(IMPR)=139.490    E(VDW )=19.072     E(CDIH)=35.885     E(NOE )=16.552     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1715.328        E(kin)=857.441       temperature=1069.353   |
 | Etotal =857.887    grad(E)=101.593    E(BOND)=297.580    E(ANGL)=366.138    |
 | E(IMPR)=137.174    E(VDW )=18.361     E(CDIH)=27.939     E(NOE )=10.694     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1705.093        E(kin)=868.423       temperature=1083.050   |
 | Etotal =836.669    grad(E)=95.614     E(BOND)=300.398    E(ANGL)=371.181    |
 | E(IMPR)=107.225    E(VDW )=19.528     E(CDIH)=24.037     E(NOE )=14.300     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1718.101        E(kin)=837.091       temperature=1043.974   |
 | Etotal =881.010    grad(E)=98.823     E(BOND)=271.130    E(ANGL)=437.906    |
 | E(IMPR)=96.577     E(VDW )=21.487     E(CDIH)=29.344     E(NOE )=24.566     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1720.703        E(kin)=789.165       temperature=984.203    |
 | Etotal =931.538    grad(E)=99.611     E(BOND)=333.505    E(ANGL)=378.768    |
 | E(IMPR)=140.350    E(VDW )=22.578     E(CDIH)=33.152     E(NOE )=23.185     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1704.119        E(kin)=774.546       temperature=965.971    |
 | Etotal =929.573    grad(E)=98.668     E(BOND)=310.934    E(ANGL)=427.995    |
 | E(IMPR)=116.432    E(VDW )=22.281     E(CDIH)=32.798     E(NOE )=19.132     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1746.889        E(kin)=779.399       temperature=972.024    |
 | Etotal =967.490    grad(E)=102.228    E(BOND)=318.797    E(ANGL)=441.418    |
 | E(IMPR)=119.665    E(VDW )=21.074     E(CDIH)=38.067     E(NOE )=28.469     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1736.015        E(kin)=822.198       temperature=1025.401   |
 | Etotal =913.817    grad(E)=97.882     E(BOND)=304.522    E(ANGL)=422.564    |
 | E(IMPR)=93.218     E(VDW )=20.797     E(CDIH)=44.908     E(NOE )=27.808     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1730.685        E(kin)=821.884       temperature=1025.009   |
 | Etotal =908.801    grad(E)=100.296    E(BOND)=327.371    E(ANGL)=392.960    |
 | E(IMPR)=114.990    E(VDW )=18.135     E(CDIH)=39.349     E(NOE )=15.996     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1721.710        E(kin)=797.283       temperature=994.327    |
 | Etotal =924.427    grad(E)=105.383    E(BOND)=306.431    E(ANGL)=408.919    |
 | E(IMPR)=133.197    E(VDW )=16.118     E(CDIH)=32.804     E(NOE )=26.958     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1713.211        E(kin)=818.979       temperature=1021.385   |
 | Etotal =894.232    grad(E)=101.199    E(BOND)=280.905    E(ANGL)=439.032    |
 | E(IMPR)=108.308    E(VDW )=15.570     E(CDIH)=34.245     E(NOE )=16.172     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1718.416        E(kin)=809.947       temperature=1010.121   |
 | Etotal =908.469    grad(E)=100.628    E(BOND)=322.602    E(ANGL)=400.896    |
 | E(IMPR)=120.004    E(VDW )=16.101     E(CDIH)=35.613     E(NOE )=13.253     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1721.473        E(kin)=757.427       temperature=944.621    |
 | Etotal =964.046    grad(E)=101.094    E(BOND)=347.648    E(ANGL)=445.882    |
 | E(IMPR)=97.391     E(VDW )=16.366     E(CDIH)=42.326     E(NOE )=14.433     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1725.949        E(kin)=820.007       temperature=1022.667   |
 | Etotal =905.942    grad(E)=105.014    E(BOND)=324.015    E(ANGL)=421.133    |
 | E(IMPR)=85.493     E(VDW )=15.406     E(CDIH)=32.528     E(NOE )=27.367     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1736.385        E(kin)=803.983       temperature=1002.683   |
 | Etotal =932.403    grad(E)=105.037    E(BOND)=285.888    E(ANGL)=452.471    |
 | E(IMPR)=119.901    E(VDW )=16.989     E(CDIH)=32.999     E(NOE )=24.155     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1709.951        E(kin)=796.015       temperature=992.746    |
 | Etotal =913.936    grad(E)=101.384    E(BOND)=300.808    E(ANGL)=428.742    |
 | E(IMPR)=108.131    E(VDW )=17.917     E(CDIH)=36.783     E(NOE )=21.555     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1711.480        E(kin)=844.002       temperature=1052.592   |
 | Etotal =867.478    grad(E)=97.854     E(BOND)=281.105    E(ANGL)=430.200    |
 | E(IMPR)=82.372     E(VDW )=17.637     E(CDIH)=41.483     E(NOE )=14.681     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1713.916        E(kin)=776.743       temperature=968.711    |
 | Etotal =937.173    grad(E)=101.276    E(BOND)=312.443    E(ANGL)=429.666    |
 | E(IMPR)=125.133    E(VDW )=18.509     E(CDIH)=35.339     E(NOE )=16.083     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1698.614        E(kin)=797.311       temperature=994.362    |
 | Etotal =901.304    grad(E)=102.773    E(BOND)=300.952    E(ANGL)=411.858    |
 | E(IMPR)=128.152    E(VDW )=18.694     E(CDIH)=33.097     E(NOE )=8.550      |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1715.885        E(kin)=837.253       temperature=1044.176   |
 | Etotal =878.632    grad(E)=98.885     E(BOND)=284.014    E(ANGL)=410.082    |
 | E(IMPR)=115.487    E(VDW )=19.665     E(CDIH)=31.408     E(NOE )=17.976     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1719.186        E(kin)=777.195       temperature=969.274    |
 | Etotal =941.992    grad(E)=102.377    E(BOND)=319.754    E(ANGL)=447.610    |
 | E(IMPR)=107.497    E(VDW )=19.419     E(CDIH)=36.753     E(NOE )=10.959     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1728.073        E(kin)=774.795       temperature=966.282    |
 | Etotal =953.278    grad(E)=102.991    E(BOND)=370.862    E(ANGL)=398.717    |
 | E(IMPR)=116.196    E(VDW )=19.241     E(CDIH)=36.503     E(NOE )=11.760     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1747.352        E(kin)=782.840       temperature=976.315    |
 | Etotal =964.512    grad(E)=105.241    E(BOND)=310.717    E(ANGL)=457.794    |
 | E(IMPR)=117.694    E(VDW )=21.174     E(CDIH)=32.501     E(NOE )=24.633     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2987.754        E(kin)=826.487       temperature=1030.749   |
 | Etotal =2161.267   grad(E)=113.469    E(BOND)=323.258    E(ANGL)=415.408    |
 | E(IMPR)=95.581     E(VDW )=15.913     E(CDIH)=1289.281   E(NOE )=21.827     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1576.796        E(kin)=768.663       temperature=958.634    |
 | Etotal =808.133    grad(E)=73.367     E(BOND)=199.406    E(ANGL)=354.297    |
 | E(IMPR)=79.631     E(VDW )=17.886     E(CDIH)=72.871     E(NOE )=84.043     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00909     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1583.216        E(kin)=768.663       temperature=958.634    |
 | Etotal =814.553    grad(E)=73.367     E(BOND)=199.406    E(ANGL)=354.297    |
 | E(IMPR)=79.631     E(VDW )=24.306     E(CDIH)=72.871     E(NOE )=84.043     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1528.734        E(kin)=688.754       temperature=858.976    |
 | Etotal =839.980    grad(E)=75.161     E(BOND)=201.544    E(ANGL)=391.645    |
 | E(IMPR)=92.843     E(VDW )=17.989     E(CDIH)=13.168     E(NOE )=122.790    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.954418     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1535.039        E(kin)=688.754       temperature=858.976    |
 | Etotal =846.285    grad(E)=75.160     E(BOND)=201.544    E(ANGL)=391.645    |
 | E(IMPR)=92.843     E(VDW )=24.293     E(CDIH)=13.168     E(NOE )=122.790    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1428.050        E(kin)=683.687       temperature=852.656    |
 | Etotal =744.363    grad(E)=70.417     E(BOND)=215.106    E(ANGL)=325.238    |
 | E(IMPR)=58.023     E(VDW )=28.460     E(CDIH)=60.948     E(NOE )=56.588     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00313     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1438.051        E(kin)=683.687       temperature=852.656    |
 | Etotal =754.364    grad(E)=70.417     E(BOND)=215.106    E(ANGL)=325.238    |
 | E(IMPR)=58.023     E(VDW )=38.462     E(CDIH)=60.948     E(NOE )=56.588     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1340.427        E(kin)=642.024       temperature=800.697    |
 | Etotal =698.403    grad(E)=72.703     E(BOND)=190.697    E(ANGL)=293.202    |
 | E(IMPR)=81.134     E(VDW )=11.798     E(CDIH)=8.548      E(NOE )=113.024    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00087     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1343.714        E(kin)=642.024       temperature=800.697    |
 | Etotal =701.689    grad(E)=72.705     E(BOND)=190.697    E(ANGL)=293.202    |
 | E(IMPR)=81.134     E(VDW )=15.085     E(CDIH)=8.548      E(NOE )=113.024    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1332.324        E(kin)=594.011       temperature=740.818    |
 | Etotal =738.313    grad(E)=73.411     E(BOND)=215.254    E(ANGL)=275.804    |
 | E(IMPR)=91.203     E(VDW )=23.294     E(CDIH)=29.809     E(NOE )=102.948    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987757     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1339.623        E(kin)=594.011       temperature=740.818    |
 | Etotal =745.612    grad(E)=73.418     E(BOND)=215.254    E(ANGL)=275.804    |
 | E(IMPR)=91.203     E(VDW )=30.593     E(CDIH)=29.809     E(NOE )=102.948    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1276.614        E(kin)=590.096       temperature=735.935    |
 | Etotal =686.518    grad(E)=72.626     E(BOND)=206.503    E(ANGL)=268.882    |
 | E(IMPR)=71.381     E(VDW )=32.451     E(CDIH)=7.392      E(NOE )=99.909     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05134     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1287.231        E(kin)=590.096       temperature=735.935    |
 | Etotal =697.135    grad(E)=72.635     E(BOND)=206.503    E(ANGL)=268.882    |
 | E(IMPR)=71.381     E(VDW )=43.067     E(CDIH)=7.392      E(NOE )=99.909     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1210.226        E(kin)=494.991       temperature=617.326    |
 | Etotal =715.235    grad(E)=75.274     E(BOND)=193.793    E(ANGL)=291.478    |
 | E(IMPR)=64.622     E(VDW )=23.149     E(CDIH)=34.411     E(NOE )=107.781    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.949732     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1216.749        E(kin)=494.991       temperature=617.326    |
 | Etotal =721.757    grad(E)=75.275     E(BOND)=193.793    E(ANGL)=291.478    |
 | E(IMPR)=64.622     E(VDW )=29.671     E(CDIH)=34.411     E(NOE )=107.781    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1103.005        E(kin)=460.585       temperature=574.416    |
 | Etotal =642.420    grad(E)=71.213     E(BOND)=172.977    E(ANGL)=276.162    |
 | E(IMPR)=68.721     E(VDW )=32.783     E(CDIH)=31.073     E(NOE )=60.703     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.957360     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1112.574        E(kin)=460.585       temperature=574.416    |
 | Etotal =651.989    grad(E)=71.227     E(BOND)=172.977    E(ANGL)=276.162    |
 | E(IMPR)=68.721     E(VDW )=42.352     E(CDIH)=31.073     E(NOE )=60.703     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=994.646         E(kin)=431.590       temperature=538.255    |
 | Etotal =563.057    grad(E)=65.818     E(BOND)=150.465    E(ANGL)=239.731    |
 | E(IMPR)=51.194     E(VDW )=23.298     E(CDIH)=18.516     E(NOE )=79.852     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.978645     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=999.577         E(kin)=431.590       temperature=538.255    |
 | Etotal =567.987    grad(E)=65.825     E(BOND)=150.465    E(ANGL)=239.731    |
 | E(IMPR)=51.194     E(VDW )=28.229     E(CDIH)=18.516     E(NOE )=79.852     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=913.266         E(kin)=392.147       temperature=489.064    |
 | Etotal =521.120    grad(E)=62.293     E(BOND)=127.917    E(ANGL)=213.929    |
 | E(IMPR)=67.791     E(VDW )=28.963     E(CDIH)=18.320     E(NOE )=64.200     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.978127     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=919.635         E(kin)=392.147       temperature=489.064    |
 | Etotal =527.488    grad(E)=62.305     E(BOND)=127.917    E(ANGL)=213.929    |
 | E(IMPR)=67.791     E(VDW )=35.332     E(CDIH)=18.320     E(NOE )=64.200     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=831.514         E(kin)=356.862       temperature=445.059    |
 | Etotal =474.652    grad(E)=62.021     E(BOND)=123.089    E(ANGL)=186.581    |
 | E(IMPR)=50.179     E(VDW )=25.840     E(CDIH)=12.158     E(NOE )=76.805     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989020     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=836.401         E(kin)=356.862       temperature=445.059    |
 | Etotal =479.538    grad(E)=62.029     E(BOND)=123.089    E(ANGL)=186.581    |
 | E(IMPR)=50.179     E(VDW )=30.726     E(CDIH)=12.158     E(NOE )=76.805     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=734.835         E(kin)=334.296       temperature=416.915    |
 | Etotal =400.539    grad(E)=56.649     E(BOND)=109.836    E(ANGL)=160.279    |
 | E(IMPR)=37.591     E(VDW )=29.589     E(CDIH)=20.286     E(NOE )=42.958     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04229     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=739.821         E(kin)=334.296       temperature=416.915    |
 | Etotal =405.525    grad(E)=56.630     E(BOND)=109.836    E(ANGL)=160.279    |
 | E(IMPR)=37.591     E(VDW )=34.575     E(CDIH)=20.286     E(NOE )=42.958     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=683.737         E(kin)=283.906       temperature=354.072    |
 | Etotal =399.831    grad(E)=56.231     E(BOND)=105.403    E(ANGL)=146.746    |
 | E(IMPR)=35.083     E(VDW )=20.827     E(CDIH)=10.050     E(NOE )=81.723     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01164     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=686.383         E(kin)=283.906       temperature=354.072    |
 | Etotal =402.476    grad(E)=56.232     E(BOND)=105.403    E(ANGL)=146.746    |
 | E(IMPR)=35.083     E(VDW )=23.472     E(CDIH)=10.050     E(NOE )=81.723     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=590.959         E(kin)=250.840       temperature=312.834    |
 | Etotal =340.119    grad(E)=53.563     E(BOND)=81.129     E(ANGL)=131.841    |
 | E(IMPR)=35.765     E(VDW )=21.256     E(CDIH)=13.769     E(NOE )=56.359     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04278     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=592.409         E(kin)=250.840       temperature=312.834    |
 | Etotal =341.569    grad(E)=53.596     E(BOND)=81.129     E(ANGL)=131.841    |
 | E(IMPR)=35.765     E(VDW )=22.706     E(CDIH)=13.769     E(NOE )=56.359     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=505.856         E(kin)=206.529       temperature=257.572    |
 | Etotal =299.327    grad(E)=51.084     E(BOND)=66.610     E(ANGL)=110.984    |
 | E(IMPR)=35.778     E(VDW )=10.035     E(CDIH)=8.325      E(NOE )=67.594     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03029     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=505.784         E(kin)=206.529       temperature=257.572    |
 | Etotal =299.255    grad(E)=51.113     E(BOND)=66.610     E(ANGL)=110.984    |
 | E(IMPR)=35.778     E(VDW )=9.963      E(CDIH)=8.325      E(NOE )=67.594     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=423.838         E(kin)=152.738       temperature=190.486    |
 | Etotal =271.100    grad(E)=44.646     E(BOND)=68.169     E(ANGL)=91.874     |
 | E(IMPR)=26.542     E(VDW )=12.490     E(CDIH)=9.102      E(NOE )=62.923     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.952431     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=422.965         E(kin)=152.738       temperature=190.486    |
 | Etotal =270.227    grad(E)=44.642     E(BOND)=68.169     E(ANGL)=91.874     |
 | E(IMPR)=26.542     E(VDW )=11.617     E(CDIH)=9.102      E(NOE )=62.923     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=343.797         E(kin)=116.436       temperature=145.212    |
 | Etotal =227.361    grad(E)=42.117     E(BOND)=53.114     E(ANGL)=74.598     |
 | E(IMPR)=20.208     E(VDW )=6.434      E(CDIH)=11.084     E(NOE )=61.924     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968081     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=343.038         E(kin)=116.436       temperature=145.212    |
 | Etotal =226.603    grad(E)=42.122     E(BOND)=53.114     E(ANGL)=74.598     |
 | E(IMPR)=20.208     E(VDW )=5.676      E(CDIH)=11.084     E(NOE )=61.924     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=265.383         E(kin)=78.471        temperature=97.864     |
 | Etotal =186.912    grad(E)=35.926     E(BOND)=35.967     E(ANGL)=60.012     |
 | E(IMPR)=18.443     E(VDW )=6.460      E(CDIH)=14.144     E(NOE )=51.888     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.978644     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =133.390    grad(E)=3.192      E(BOND)=6.054      E(ANGL)=22.041     |
 | E(IMPR)=5.860      E(VDW )=32.990     E(CDIH)=13.670     E(NOE )=52.773     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =126.946    grad(E)=1.695      E(BOND)=5.189      E(ANGL)=23.547     |
 | E(IMPR)=4.140      E(VDW )=28.264     E(CDIH)=12.029     E(NOE )=53.777     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =124.187    grad(E)=1.665      E(BOND)=4.770      E(ANGL)=23.823     |
 | E(IMPR)=3.991      E(VDW )=26.767     E(CDIH)=10.750     E(NOE )=54.086     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.285    grad(E)=1.107      E(BOND)=4.579      E(ANGL)=23.410     |
 | E(IMPR)=3.941      E(VDW )=24.387     E(CDIH)=11.098     E(NOE )=54.870     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.939    grad(E)=1.228      E(BOND)=4.279      E(ANGL)=22.499     |
 | E(IMPR)=3.717      E(VDW )=24.362     E(CDIH)=11.491     E(NOE )=54.591     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.643    grad(E)=1.085      E(BOND)=4.383      E(ANGL)=21.458     |
 | E(IMPR)=3.652      E(VDW )=23.387     E(CDIH)=11.680     E(NOE )=55.084     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.373    grad(E)=1.027      E(BOND)=4.075      E(ANGL)=20.640     |
 | E(IMPR)=3.524      E(VDW )=21.969     E(CDIH)=12.323     E(NOE )=55.843     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.613    grad(E)=1.012      E(BOND)=4.112      E(ANGL)=20.011     |
 | E(IMPR)=3.367      E(VDW )=21.809     E(CDIH)=12.488     E(NOE )=55.825     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.984    grad(E)=0.885      E(BOND)=4.096      E(ANGL)=20.161     |
 | E(IMPR)=3.285      E(VDW )=21.952     E(CDIH)=12.404     E(NOE )=55.086     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.384    grad(E)=0.930      E(BOND)=4.156      E(ANGL)=20.127     |
 | E(IMPR)=3.338      E(VDW )=21.573     E(CDIH)=12.238     E(NOE )=54.951     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.753    grad(E)=0.970      E(BOND)=4.166      E(ANGL)=20.431     |
 | E(IMPR)=3.215      E(VDW )=21.079     E(CDIH)=11.684     E(NOE )=55.178     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.063    grad(E)=0.847      E(BOND)=4.156      E(ANGL)=20.430     |
 | E(IMPR)=3.260      E(VDW )=20.677     E(CDIH)=11.773     E(NOE )=54.767     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.530    grad(E)=0.763      E(BOND)=4.081      E(ANGL)=19.934     |
 | E(IMPR)=3.311      E(VDW )=20.860     E(CDIH)=12.436     E(NOE )=53.908     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.114    grad(E)=0.658      E(BOND)=3.946      E(ANGL)=19.868     |
 | E(IMPR)=3.329      E(VDW )=20.323     E(CDIH)=12.558     E(NOE )=54.090     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0001 -----------------------
 | Etotal =113.829    grad(E)=0.603      E(BOND)=4.057      E(ANGL)=19.889     |
 | E(IMPR)=3.280      E(VDW )=20.013     E(CDIH)=12.080     E(NOE )=54.511     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.554    grad(E)=0.637      E(BOND)=4.036      E(ANGL)=19.769     |
 | E(IMPR)=3.347      E(VDW )=19.705     E(CDIH)=11.963     E(NOE )=54.733     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.355    grad(E)=0.487      E(BOND)=3.992      E(ANGL)=19.768     |
 | E(IMPR)=3.352      E(VDW )=19.436     E(CDIH)=12.002     E(NOE )=54.805     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.167    grad(E)=0.492      E(BOND)=3.970      E(ANGL)=19.747     |
 | E(IMPR)=3.277      E(VDW )=19.287     E(CDIH)=11.893     E(NOE )=54.993     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.980    grad(E)=0.412      E(BOND)=3.883      E(ANGL)=19.731     |
 | E(IMPR)=3.203      E(VDW )=18.987     E(CDIH)=11.695     E(NOE )=55.481     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.818    grad(E)=0.358      E(BOND)=3.844      E(ANGL)=19.654     |
 | E(IMPR)=3.242      E(VDW )=18.748     E(CDIH)=11.410     E(NOE )=55.920     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.706    grad(E)=0.294      E(BOND)=3.850      E(ANGL)=19.529     |
 | E(IMPR)=3.163      E(VDW )=18.534     E(CDIH)=11.111     E(NOE )=56.521     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.650    grad(E)=0.189      E(BOND)=3.822      E(ANGL)=19.429     |
 | E(IMPR)=3.133      E(VDW )=18.523     E(CDIH)=11.104     E(NOE )=56.639     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.542    grad(E)=0.376      E(BOND)=3.850      E(ANGL)=19.440     |
 | E(IMPR)=3.149      E(VDW )=18.355     E(CDIH)=11.464     E(NOE )=56.284     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.433    grad(E)=0.391      E(BOND)=3.842      E(ANGL)=19.298     |
 | E(IMPR)=3.192      E(VDW )=18.344     E(CDIH)=11.482     E(NOE )=56.275     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.320    grad(E)=0.333      E(BOND)=3.888      E(ANGL)=19.173     |
 | E(IMPR)=3.202      E(VDW )=18.145     E(CDIH)=11.363     E(NOE )=56.549     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.237    grad(E)=0.312      E(BOND)=3.811      E(ANGL)=19.015     |
 | E(IMPR)=3.163      E(VDW )=17.936     E(CDIH)=11.372     E(NOE )=56.941     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.158    grad(E)=0.280      E(BOND)=3.821      E(ANGL)=19.020     |
 | E(IMPR)=3.146      E(VDW )=17.812     E(CDIH)=11.404     E(NOE )=56.954     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.093    grad(E)=0.297      E(BOND)=3.804      E(ANGL)=19.031     |
 | E(IMPR)=3.105      E(VDW )=17.729     E(CDIH)=11.502     E(NOE )=56.922     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.012    grad(E)=0.333      E(BOND)=3.781      E(ANGL)=18.915     |
 | E(IMPR)=3.156      E(VDW )=17.706     E(CDIH)=11.599     E(NOE )=56.855     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.892    grad(E)=0.382      E(BOND)=3.783      E(ANGL)=18.889     |
 | E(IMPR)=3.158      E(VDW )=17.536     E(CDIH)=11.300     E(NOE )=57.226     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.803    grad(E)=0.403      E(BOND)=3.784      E(ANGL)=18.948     |
 | E(IMPR)=3.180      E(VDW )=17.315     E(CDIH)=11.161     E(NOE )=57.415     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.635    grad(E)=0.590      E(BOND)=3.725      E(ANGL)=19.023     |
 | E(IMPR)=3.123      E(VDW )=16.957     E(CDIH)=11.312     E(NOE )=57.495     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.515    grad(E)=0.413      E(BOND)=3.731      E(ANGL)=18.963     |
 | E(IMPR)=3.175      E(VDW )=16.718     E(CDIH)=11.223     E(NOE )=57.705     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.417    grad(E)=0.348      E(BOND)=3.652      E(ANGL)=18.822     |
 | E(IMPR)=3.179      E(VDW )=16.602     E(CDIH)=11.355     E(NOE )=57.806     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.272    grad(E)=0.405      E(BOND)=3.628      E(ANGL)=18.600     |
 | E(IMPR)=3.154      E(VDW )=16.578     E(CDIH)=11.385     E(NOE )=57.927     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.188    grad(E)=0.291      E(BOND)=3.674      E(ANGL)=18.448     |
 | E(IMPR)=3.146      E(VDW )=16.631     E(CDIH)=11.297     E(NOE )=57.992     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.079    grad(E)=0.346      E(BOND)=3.675      E(ANGL)=18.444     |
 | E(IMPR)=3.179      E(VDW )=16.632     E(CDIH)=11.215     E(NOE )=57.934     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.967    grad(E)=0.426      E(BOND)=3.640      E(ANGL)=18.566     |
 | E(IMPR)=3.155      E(VDW )=16.542     E(CDIH)=11.121     E(NOE )=57.942     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.867    grad(E)=0.301      E(BOND)=3.678      E(ANGL)=18.553     |
 | E(IMPR)=3.212      E(VDW )=16.581     E(CDIH)=10.930     E(NOE )=57.914     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.797    grad(E)=0.267      E(BOND)=3.687      E(ANGL)=18.516     |
 | E(IMPR)=3.188      E(VDW )=16.483     E(CDIH)=10.910     E(NOE )=58.013     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.099 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.099  E(NOE)=  42.453

 NOEPRI: RMS diff. =   0.085,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.085,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.846505E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.293  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.772
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.165  Energy=    0.034 C=    1.000 Equil=  -31.762 Delta=  -10.597
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.732
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.73161     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.368176E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.495
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.495068     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.383
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.382614     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_1.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_1.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.122410404E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.51849     -0.17718      0.04842
         ang. mom. [amu A/ps]  : -10427.82625  -4436.23777  29385.34390
         kin. ener. [Kcal/mol] :      9.72654
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1565.534        E(kin)=786.006       temperature=980.263    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1997.777        E(kin)=826.481       temperature=1030.742   |
 | Etotal =1171.296   grad(E)=63.216     E(BOND)=237.021    E(ANGL)=368.526    |
 | E(IMPR)=105.215    E(VDW )=12.352     E(CDIH)=150.174    E(NOE )=298.008    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1921.932        E(kin)=843.327       temperature=1051.751   |
 | Etotal =1078.605   grad(E)=61.467     E(BOND)=234.777    E(ANGL)=329.080    |
 | E(IMPR)=97.086     E(VDW )=12.747     E(CDIH)=98.176     E(NOE )=306.739    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1815.497        E(kin)=820.246       temperature=1022.965   |
 | Etotal =995.251    grad(E)=62.000     E(BOND)=228.716    E(ANGL)=351.666    |
 | E(IMPR)=100.721    E(VDW )=13.343     E(CDIH)=87.149     E(NOE )=213.656    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1753.185        E(kin)=806.760       temperature=1006.147   |
 | Etotal =946.425    grad(E)=61.507     E(BOND)=230.757    E(ANGL)=321.795    |
 | E(IMPR)=96.173     E(VDW )=15.568     E(CDIH)=85.478     E(NOE )=196.654    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1710.643        E(kin)=815.292       temperature=1016.787   |
 | Etotal =895.351    grad(E)=59.611     E(BOND)=201.890    E(ANGL)=338.753    |
 | E(IMPR)=73.272     E(VDW )=14.859     E(CDIH)=90.668     E(NOE )=175.908    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1695.495        E(kin)=807.929       temperature=1007.604   |
 | Etotal =887.566    grad(E)=56.472     E(BOND)=201.559    E(ANGL)=350.811    |
 | E(IMPR)=80.272     E(VDW )=17.474     E(CDIH)=85.570     E(NOE )=151.880    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1723.578        E(kin)=774.758       temperature=966.236    |
 | Etotal =948.820    grad(E)=59.273     E(BOND)=213.808    E(ANGL)=381.367    |
 | E(IMPR)=103.271    E(VDW )=20.972     E(CDIH)=77.057     E(NOE )=152.344    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1727.170        E(kin)=806.278       temperature=1005.545   |
 | Etotal =920.893    grad(E)=57.537     E(BOND)=230.691    E(ANGL)=365.911    |
 | E(IMPR)=77.987     E(VDW )=23.391     E(CDIH)=78.680     E(NOE )=144.232    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1745.353        E(kin)=824.574       temperature=1028.364   |
 | Etotal =920.778    grad(E)=56.702     E(BOND)=181.844    E(ANGL)=399.237    |
 | E(IMPR)=86.805     E(VDW )=24.557     E(CDIH)=75.109     E(NOE )=153.227    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1624.549        E(kin)=847.116       temperature=1056.476   |
 | Etotal =777.433    grad(E)=55.974     E(BOND)=199.475    E(ANGL)=295.630    |
 | E(IMPR)=75.208     E(VDW )=24.831     E(CDIH)=54.000     E(NOE )=128.289    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1520.043        E(kin)=810.079       temperature=1010.286   |
 | Etotal =709.964    grad(E)=55.578     E(BOND)=212.593    E(ANGL)=292.492    |
 | E(IMPR)=85.317     E(VDW )=23.799     E(CDIH)=51.135     E(NOE )=44.628     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1524.485        E(kin)=771.362       temperature=962.000    |
 | Etotal =753.124    grad(E)=56.514     E(BOND)=181.995    E(ANGL)=371.185    |
 | E(IMPR)=76.108     E(VDW )=25.074     E(CDIH)=58.363     E(NOE )=40.399     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1505.866        E(kin)=818.555       temperature=1020.856   |
 | Etotal =687.312    grad(E)=52.017     E(BOND)=181.650    E(ANGL)=325.668    |
 | E(IMPR)=69.416     E(VDW )=22.521     E(CDIH)=57.471     E(NOE )=30.586     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1554.756        E(kin)=797.470       temperature=994.561    |
 | Etotal =757.285    grad(E)=57.232     E(BOND)=206.904    E(ANGL)=321.999    |
 | E(IMPR)=114.068    E(VDW )=21.868     E(CDIH)=60.502     E(NOE )=31.945     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1531.389        E(kin)=821.421       temperature=1024.431   |
 | Etotal =709.968    grad(E)=57.260     E(BOND)=197.526    E(ANGL)=327.546    |
 | E(IMPR)=73.511     E(VDW )=23.808     E(CDIH)=54.380     E(NOE )=33.197     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1537.800        E(kin)=786.406       temperature=980.762    |
 | Etotal =751.395    grad(E)=56.767     E(BOND)=198.100    E(ANGL)=371.472    |
 | E(IMPR)=60.261     E(VDW )=25.797     E(CDIH)=62.893     E(NOE )=32.871     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1500.481        E(kin)=807.825       temperature=1007.475   |
 | Etotal =692.655    grad(E)=56.063     E(BOND)=209.455    E(ANGL)=320.880    |
 | E(IMPR)=69.947     E(VDW )=27.545     E(CDIH)=25.233     E(NOE )=39.595     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1508.447        E(kin)=778.478       temperature=970.875    |
 | Etotal =729.969    grad(E)=54.102     E(BOND)=191.587    E(ANGL)=342.575    |
 | E(IMPR)=85.419     E(VDW )=32.921     E(CDIH)=35.869     E(NOE )=41.599     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1539.555        E(kin)=798.481       temperature=995.821    |
 | Etotal =741.074    grad(E)=55.785     E(BOND)=208.452    E(ANGL)=330.271    |
 | E(IMPR)=82.939     E(VDW )=34.464     E(CDIH)=48.601     E(NOE )=36.347     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1521.343        E(kin)=834.637       temperature=1040.913   |
 | Etotal =686.706    grad(E)=54.195     E(BOND)=188.784    E(ANGL)=319.943    |
 | E(IMPR)=77.580     E(VDW )=30.439     E(CDIH)=41.743     E(NOE )=28.216     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1548.089        E(kin)=850.875       temperature=1061.164   |
 | Etotal =697.214    grad(E)=55.698     E(BOND)=188.869    E(ANGL)=330.301    |
 | E(IMPR)=81.771     E(VDW )=25.123     E(CDIH)=37.226     E(NOE )=33.924     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1507.818        E(kin)=781.636       temperature=974.813    |
 | Etotal =726.182    grad(E)=58.172     E(BOND)=201.480    E(ANGL)=337.938    |
 | E(IMPR)=80.075     E(VDW )=26.520     E(CDIH)=40.967     E(NOE )=39.202     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1512.840        E(kin)=774.961       temperature=966.488    |
 | Etotal =737.879    grad(E)=56.428     E(BOND)=223.940    E(ANGL)=334.470    |
 | E(IMPR)=95.869     E(VDW )=28.895     E(CDIH)=45.520     E(NOE )=9.186      |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1581.284        E(kin)=735.153       temperature=916.842    |
 | Etotal =846.131    grad(E)=59.153     E(BOND)=223.271    E(ANGL)=400.513    |
 | E(IMPR)=98.213     E(VDW )=35.956     E(CDIH)=67.447     E(NOE )=20.731     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1594.424        E(kin)=837.358       temperature=1044.306   |
 | Etotal =757.067    grad(E)=56.695     E(BOND)=209.759    E(ANGL)=316.863    |
 | E(IMPR)=79.425     E(VDW )=36.580     E(CDIH)=79.129     E(NOE )=35.311     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1581.365        E(kin)=776.453       temperature=968.349    |
 | Etotal =804.912    grad(E)=58.625     E(BOND)=200.804    E(ANGL)=377.719    |
 | E(IMPR)=94.494     E(VDW )=33.287     E(CDIH)=80.106     E(NOE )=18.502     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1578.456        E(kin)=781.860       temperature=975.092    |
 | Etotal =796.596    grad(E)=58.203     E(BOND)=232.047    E(ANGL)=337.419    |
 | E(IMPR)=76.176     E(VDW )=32.464     E(CDIH)=93.531     E(NOE )=24.959     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1579.117        E(kin)=772.739       temperature=963.718    |
 | Etotal =806.378    grad(E)=57.846     E(BOND)=207.512    E(ANGL)=383.829    |
 | E(IMPR)=92.595     E(VDW )=35.583     E(CDIH)=74.811     E(NOE )=12.047     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1643.437        E(kin)=836.714       temperature=1043.503   |
 | Etotal =806.723    grad(E)=56.865     E(BOND)=217.001    E(ANGL)=371.369    |
 | E(IMPR)=96.135     E(VDW )=38.168     E(CDIH)=67.874     E(NOE )=16.176     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1622.820        E(kin)=812.026       temperature=1012.714   |
 | Etotal =810.794    grad(E)=60.665     E(BOND)=246.796    E(ANGL)=343.633    |
 | E(IMPR)=85.599     E(VDW )=33.285     E(CDIH)=72.389     E(NOE )=29.091     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1603.377        E(kin)=803.009       temperature=1001.469   |
 | Etotal =800.368    grad(E)=59.489     E(BOND)=217.796    E(ANGL)=380.178    |
 | E(IMPR)=66.846     E(VDW )=30.455     E(CDIH)=55.737     E(NOE )=49.357     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1583.360        E(kin)=822.674       temperature=1025.993   |
 | Etotal =760.686    grad(E)=58.867     E(BOND)=208.857    E(ANGL)=382.967    |
 | E(IMPR)=77.807     E(VDW )=27.484     E(CDIH)=42.775     E(NOE )=20.795     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1552.923        E(kin)=785.278       temperature=979.355    |
 | Etotal =767.646    grad(E)=58.202     E(BOND)=206.762    E(ANGL)=384.925    |
 | E(IMPR)=68.841     E(VDW )=23.347     E(CDIH)=55.303     E(NOE )=28.468     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1569.303        E(kin)=821.536       temperature=1024.575   |
 | Etotal =747.767    grad(E)=58.251     E(BOND)=207.107    E(ANGL)=344.021    |
 | E(IMPR)=79.283     E(VDW )=21.248     E(CDIH)=36.900     E(NOE )=59.208     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1594.524        E(kin)=808.090       temperature=1007.805   |
 | Etotal =786.434    grad(E)=58.928     E(BOND)=214.900    E(ANGL)=341.771    |
 | E(IMPR)=71.107     E(VDW )=19.981     E(CDIH)=56.461     E(NOE )=82.215     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1606.841        E(kin)=804.071       temperature=1002.793   |
 | Etotal =802.769    grad(E)=59.358     E(BOND)=241.790    E(ANGL)=327.992    |
 | E(IMPR)=73.890     E(VDW )=19.600     E(CDIH)=57.283     E(NOE )=82.215     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1625.751        E(kin)=789.179       temperature=984.220    |
 | Etotal =836.572    grad(E)=58.796     E(BOND)=221.987    E(ANGL)=392.422    |
 | E(IMPR)=89.913     E(VDW )=18.937     E(CDIH)=30.474     E(NOE )=82.839     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1600.433        E(kin)=814.040       temperature=1015.226   |
 | Etotal =786.393    grad(E)=58.355     E(BOND)=210.198    E(ANGL)=372.972    |
 | E(IMPR)=80.630     E(VDW )=20.829     E(CDIH)=30.436     E(NOE )=71.329     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1643.339        E(kin)=798.326       temperature=995.628    |
 | Etotal =845.013    grad(E)=61.022     E(BOND)=249.873    E(ANGL)=350.636    |
 | E(IMPR)=104.645    E(VDW )=21.471     E(CDIH)=34.437     E(NOE )=83.950     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1614.680        E(kin)=856.883       temperature=1068.657   |
 | Etotal =757.797    grad(E)=56.544     E(BOND)=216.249    E(ANGL)=343.161    |
 | E(IMPR)=85.259     E(VDW )=20.809     E(CDIH)=34.863     E(NOE )=57.457     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1616.994        E(kin)=774.866       temperature=966.370    |
 | Etotal =842.128    grad(E)=60.114     E(BOND)=214.965    E(ANGL)=440.456    |
 | E(IMPR)=77.577     E(VDW )=17.451     E(CDIH)=36.812     E(NOE )=54.867     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1574.725        E(kin)=819.624       temperature=1022.190   |
 | Etotal =755.102    grad(E)=58.707     E(BOND)=237.100    E(ANGL)=339.630    |
 | E(IMPR)=85.179     E(VDW )=16.151     E(CDIH)=27.638     E(NOE )=49.404     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1572.066        E(kin)=793.213       temperature=989.252    |
 | Etotal =778.853    grad(E)=58.011     E(BOND)=217.212    E(ANGL)=364.883    |
 | E(IMPR)=76.318     E(VDW )=16.412     E(CDIH)=34.195     E(NOE )=69.834     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1616.655        E(kin)=800.909       temperature=998.849    |
 | Etotal =815.747    grad(E)=58.779     E(BOND)=243.334    E(ANGL)=345.386    |
 | E(IMPR)=123.195    E(VDW )=16.540     E(CDIH)=31.026     E(NOE )=56.266     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1573.021        E(kin)=825.143       temperature=1029.073   |
 | Etotal =747.878    grad(E)=57.463     E(BOND)=192.891    E(ANGL)=392.468    |
 | E(IMPR)=85.742     E(VDW )=16.408     E(CDIH)=34.381     E(NOE )=25.987     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1560.481        E(kin)=820.387       temperature=1023.142   |
 | Etotal =740.094    grad(E)=59.029     E(BOND)=253.712    E(ANGL)=335.723    |
 | E(IMPR)=72.040     E(VDW )=18.137     E(CDIH)=34.582     E(NOE )=25.899     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1520.670        E(kin)=792.308       temperature=988.123    |
 | Etotal =728.362    grad(E)=56.901     E(BOND)=216.973    E(ANGL)=347.904    |
 | E(IMPR)=97.489     E(VDW )=17.572     E(CDIH)=33.701     E(NOE )=14.723     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1502.177        E(kin)=791.277       temperature=986.837    |
 | Etotal =710.900    grad(E)=56.119     E(BOND)=241.148    E(ANGL)=320.726    |
 | E(IMPR)=79.294     E(VDW )=20.005     E(CDIH)=28.144     E(NOE )=21.583     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1572.426        E(kin)=796.312       temperature=993.117    |
 | Etotal =776.114    grad(E)=61.603     E(BOND)=207.200    E(ANGL)=419.977    |
 | E(IMPR)=70.848     E(VDW )=23.715     E(CDIH)=30.295     E(NOE )=24.078     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1610.559        E(kin)=763.056       temperature=951.641    |
 | Etotal =847.503    grad(E)=62.074     E(BOND)=250.926    E(ANGL)=416.498    |
 | E(IMPR)=83.130     E(VDW )=27.767     E(CDIH)=51.287     E(NOE )=17.896     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1606.718        E(kin)=840.710       temperature=1048.487   |
 | Etotal =766.008    grad(E)=59.393     E(BOND)=229.175    E(ANGL)=352.583    |
 | E(IMPR)=96.957     E(VDW )=29.100     E(CDIH)=41.183     E(NOE )=17.009     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1627.447        E(kin)=763.083       temperature=951.675    |
 | Etotal =864.364    grad(E)=63.270     E(BOND)=242.434    E(ANGL)=387.913    |
 | E(IMPR)=112.759    E(VDW )=31.782     E(CDIH)=50.690     E(NOE )=38.786     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1641.938        E(kin)=837.401       temperature=1044.360   |
 | Etotal =804.538    grad(E)=60.104     E(BOND)=227.955    E(ANGL)=378.105    |
 | E(IMPR)=96.256     E(VDW )=33.670     E(CDIH)=46.214     E(NOE )=22.336     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1644.113        E(kin)=838.437       temperature=1045.652   |
 | Etotal =805.676    grad(E)=61.652     E(BOND)=245.395    E(ANGL)=366.589    |
 | E(IMPR)=90.448     E(VDW )=33.652     E(CDIH)=48.770     E(NOE )=20.822     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1617.144        E(kin)=787.413       temperature=982.018    |
 | Etotal =829.730    grad(E)=62.705     E(BOND)=228.182    E(ANGL)=424.663    |
 | E(IMPR)=91.768     E(VDW )=30.731     E(CDIH)=41.665     E(NOE )=12.721     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1617.343        E(kin)=817.387       temperature=1019.400   |
 | Etotal =799.956    grad(E)=61.538     E(BOND)=242.645    E(ANGL)=392.083    |
 | E(IMPR)=84.447     E(VDW )=27.674     E(CDIH)=30.628     E(NOE )=22.480     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1616.847        E(kin)=785.639       temperature=979.805    |
 | Etotal =831.208    grad(E)=65.913     E(BOND)=271.076    E(ANGL)=390.211    |
 | E(IMPR)=84.095     E(VDW )=26.186     E(CDIH)=43.163     E(NOE )=16.476     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1590.221        E(kin)=778.720       temperature=971.177    |
 | Etotal =811.501    grad(E)=62.695     E(BOND)=270.212    E(ANGL)=373.778    |
 | E(IMPR)=69.022     E(VDW )=23.215     E(CDIH)=48.897     E(NOE )=26.377     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1589.000        E(kin)=801.912       temperature=1000.101   |
 | Etotal =787.088    grad(E)=61.723     E(BOND)=259.021    E(ANGL)=383.836    |
 | E(IMPR)=70.204     E(VDW )=21.373     E(CDIH)=37.684     E(NOE )=14.969     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1597.481        E(kin)=811.745       temperature=1012.363   |
 | Etotal =785.736    grad(E)=61.104     E(BOND)=252.844    E(ANGL)=358.968    |
 | E(IMPR)=89.449     E(VDW )=19.853     E(CDIH)=37.870     E(NOE )=26.752     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1589.890        E(kin)=792.092       temperature=987.853    |
 | Etotal =797.799    grad(E)=62.137     E(BOND)=243.698    E(ANGL)=382.045    |
 | E(IMPR)=77.920     E(VDW )=23.414     E(CDIH)=45.758     E(NOE )=24.964     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1592.831        E(kin)=830.216       temperature=1035.399   |
 | Etotal =762.615    grad(E)=60.186     E(BOND)=220.564    E(ANGL)=356.711    |
 | E(IMPR)=92.881     E(VDW )=23.727     E(CDIH)=47.487     E(NOE )=21.245     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1592.632        E(kin)=839.502       temperature=1046.981   |
 | Etotal =753.130    grad(E)=59.750     E(BOND)=233.625    E(ANGL)=319.425    |
 | E(IMPR)=81.785     E(VDW )=21.745     E(CDIH)=73.432     E(NOE )=23.116     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1644.565        E(kin)=836.135       temperature=1042.781   |
 | Etotal =808.430    grad(E)=61.649     E(BOND)=236.800    E(ANGL)=389.600    |
 | E(IMPR)=76.970     E(VDW )=20.288     E(CDIH)=62.743     E(NOE )=22.029     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1611.387        E(kin)=751.946       temperature=937.786    |
 | Etotal =859.441    grad(E)=67.072     E(BOND)=283.412    E(ANGL)=422.347    |
 | E(IMPR)=69.908     E(VDW )=19.538     E(CDIH)=39.291     E(NOE )=24.945     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1636.492        E(kin)=794.708       temperature=991.116    |
 | Etotal =841.783    grad(E)=64.394     E(BOND)=269.319    E(ANGL)=371.906    |
 | E(IMPR)=99.001     E(VDW )=18.539     E(CDIH)=33.753     E(NOE )=49.266     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1596.095        E(kin)=770.047       temperature=960.360    |
 | Etotal =826.048    grad(E)=65.056     E(BOND)=260.630    E(ANGL)=384.750    |
 | E(IMPR)=81.085     E(VDW )=18.026     E(CDIH)=52.611     E(NOE )=28.947     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1649.131        E(kin)=771.659       temperature=962.371    |
 | Etotal =877.472    grad(E)=65.824     E(BOND)=260.553    E(ANGL)=435.761    |
 | E(IMPR)=85.690     E(VDW )=18.526     E(CDIH)=54.407     E(NOE )=22.537     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1626.724        E(kin)=811.932       temperature=1012.597   |
 | Etotal =814.791    grad(E)=66.962     E(BOND)=261.487    E(ANGL)=394.995    |
 | E(IMPR)=72.608     E(VDW )=18.244     E(CDIH)=45.327     E(NOE )=22.132     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1605.354        E(kin)=780.157       temperature=972.969    |
 | Etotal =825.197    grad(E)=63.701     E(BOND)=259.621    E(ANGL)=396.486    |
 | E(IMPR)=92.432     E(VDW )=19.440     E(CDIH)=39.626     E(NOE )=17.591     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1590.599        E(kin)=777.085       temperature=969.137    |
 | Etotal =813.514    grad(E)=63.022     E(BOND)=264.803    E(ANGL)=380.859    |
 | E(IMPR)=85.232     E(VDW )=18.448     E(CDIH)=45.764     E(NOE )=18.408     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1643.165        E(kin)=776.634       temperature=968.575    |
 | Etotal =866.531    grad(E)=65.550     E(BOND)=283.888    E(ANGL)=393.201    |
 | E(IMPR)=111.721    E(VDW )=19.904     E(CDIH)=49.134     E(NOE )=8.684      |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1679.274        E(kin)=791.460       temperature=987.066    |
 | Etotal =887.813    grad(E)=66.017     E(BOND)=283.943    E(ANGL)=406.930    |
 | E(IMPR)=111.498    E(VDW )=18.151     E(CDIH)=51.988     E(NOE )=15.303     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1660.147        E(kin)=809.086       temperature=1009.047   |
 | Etotal =851.061    grad(E)=62.977     E(BOND)=282.658    E(ANGL)=372.720    |
 | E(IMPR)=114.074    E(VDW )=16.589     E(CDIH)=44.555     E(NOE )=20.464     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1626.514        E(kin)=812.735       temperature=1013.598   |
 | Etotal =813.779    grad(E)=62.256     E(BOND)=243.724    E(ANGL)=410.095    |
 | E(IMPR)=94.024     E(VDW )=16.200     E(CDIH)=45.426     E(NOE )=4.310      |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1620.412        E(kin)=819.537       temperature=1022.081   |
 | Etotal =800.876    grad(E)=60.412     E(BOND)=240.986    E(ANGL)=397.097    |
 | E(IMPR)=89.073     E(VDW )=15.388     E(CDIH)=42.855     E(NOE )=15.477     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1570.896        E(kin)=802.174       temperature=1000.427   |
 | Etotal =768.722    grad(E)=60.787     E(BOND)=268.608    E(ANGL)=349.938    |
 | E(IMPR)=79.811     E(VDW )=16.477     E(CDIH)=40.628     E(NOE )=13.260     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1584.391        E(kin)=781.181       temperature=974.246    |
 | Etotal =803.209    grad(E)=64.385     E(BOND)=269.776    E(ANGL)=374.426    |
 | E(IMPR)=75.433     E(VDW )=18.828     E(CDIH)=51.479     E(NOE )=13.267     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1607.115        E(kin)=817.526       temperature=1019.573   |
 | Etotal =789.589    grad(E)=63.145     E(BOND)=247.097    E(ANGL)=396.436    |
 | E(IMPR)=69.858     E(VDW )=20.106     E(CDIH)=44.846     E(NOE )=11.246     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1603.566        E(kin)=833.388       temperature=1039.355   |
 | Etotal =770.178    grad(E)=59.765     E(BOND)=225.770    E(ANGL)=381.022    |
 | E(IMPR)=80.842     E(VDW )=22.665     E(CDIH)=42.936     E(NOE )=16.943     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1616.626        E(kin)=785.217       temperature=979.280    |
 | Etotal =831.409    grad(E)=62.250     E(BOND)=233.517    E(ANGL)=415.394    |
 | E(IMPR)=82.662     E(VDW )=21.660     E(CDIH)=55.604     E(NOE )=22.571     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1616.716        E(kin)=821.465       temperature=1024.486   |
 | Etotal =795.250    grad(E)=62.814     E(BOND)=251.802    E(ANGL)=370.837    |
 | E(IMPR)=86.991     E(VDW )=23.949     E(CDIH)=44.139     E(NOE )=17.532     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1591.382        E(kin)=845.955       temperature=1055.029   |
 | Etotal =745.427    grad(E)=60.000     E(BOND)=236.425    E(ANGL)=330.127    |
 | E(IMPR)=94.146     E(VDW )=24.216     E(CDIH)=38.019     E(NOE )=22.494     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1592.719        E(kin)=759.299       temperature=946.956    |
 | Etotal =833.420    grad(E)=64.922     E(BOND)=257.010    E(ANGL)=427.279    |
 | E(IMPR)=84.542     E(VDW )=23.644     E(CDIH)=27.143     E(NOE )=13.801     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1609.541        E(kin)=785.380       temperature=979.483    |
 | Etotal =824.161    grad(E)=62.978     E(BOND)=250.794    E(ANGL)=410.949    |
 | E(IMPR)=87.812     E(VDW )=23.683     E(CDIH)=33.834     E(NOE )=17.088     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1578.945        E(kin)=785.788       temperature=979.992    |
 | Etotal =793.157    grad(E)=66.642     E(BOND)=256.157    E(ANGL)=392.468    |
 | E(IMPR)=74.741     E(VDW )=22.731     E(CDIH)=35.369     E(NOE )=11.691     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1573.174        E(kin)=820.096       temperature=1022.779   |
 | Etotal =753.077    grad(E)=61.037     E(BOND)=256.819    E(ANGL)=333.784    |
 | E(IMPR)=78.602     E(VDW )=22.062     E(CDIH)=42.546     E(NOE )=19.263     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1627.520        E(kin)=768.652       temperature=958.620    |
 | Etotal =858.868    grad(E)=65.904     E(BOND)=286.148    E(ANGL)=384.707    |
 | E(IMPR)=93.150     E(VDW )=25.331     E(CDIH)=54.244     E(NOE )=15.288     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1617.428        E(kin)=843.532       temperature=1052.007   |
 | Etotal =773.896    grad(E)=61.798     E(BOND)=233.482    E(ANGL)=361.943    |
 | E(IMPR)=89.043     E(VDW )=27.954     E(CDIH)=42.734     E(NOE )=18.740     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1610.911        E(kin)=813.852       temperature=1014.991   |
 | Etotal =797.059    grad(E)=62.617     E(BOND)=248.386    E(ANGL)=383.542    |
 | E(IMPR)=82.407     E(VDW )=25.018     E(CDIH)=36.859     E(NOE )=20.847     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1638.428        E(kin)=800.762       temperature=998.666    |
 | Etotal =837.667    grad(E)=65.368     E(BOND)=268.290    E(ANGL)=397.287    |
 | E(IMPR)=86.024     E(VDW )=23.778     E(CDIH)=41.706     E(NOE )=20.583     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1619.452        E(kin)=831.065       temperature=1036.458   |
 | Etotal =788.387    grad(E)=65.226     E(BOND)=242.627    E(ANGL)=379.506    |
 | E(IMPR)=78.069     E(VDW )=21.925     E(CDIH)=34.663     E(NOE )=31.597     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1595.209        E(kin)=808.287       temperature=1008.050   |
 | Etotal =786.922    grad(E)=63.414     E(BOND)=264.426    E(ANGL)=355.320    |
 | E(IMPR)=94.946     E(VDW )=22.187     E(CDIH)=38.330     E(NOE )=11.714     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1606.384        E(kin)=812.279       temperature=1013.030   |
 | Etotal =794.105    grad(E)=65.102     E(BOND)=260.362    E(ANGL)=380.657    |
 | E(IMPR)=87.287     E(VDW )=23.691     E(CDIH)=34.485     E(NOE )=7.623      |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1585.979        E(kin)=792.048       temperature=987.798    |
 | Etotal =793.932    grad(E)=65.575     E(BOND)=279.546    E(ANGL)=357.410    |
 | E(IMPR)=85.326     E(VDW )=21.465     E(CDIH)=33.968     E(NOE )=16.218     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1616.601        E(kin)=830.902       temperature=1036.255   |
 | Etotal =785.699    grad(E)=63.355     E(BOND)=253.049    E(ANGL)=386.448    |
 | E(IMPR)=72.651     E(VDW )=21.827     E(CDIH)=26.576     E(NOE )=25.148     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1619.061        E(kin)=813.307       temperature=1014.311   |
 | Etotal =805.754    grad(E)=65.829     E(BOND)=270.916    E(ANGL)=397.434    |
 | E(IMPR)=64.489     E(VDW )=21.644     E(CDIH)=22.765     E(NOE )=28.505     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1610.658        E(kin)=767.787       temperature=957.541    |
 | Etotal =842.872    grad(E)=65.810     E(BOND)=265.838    E(ANGL)=412.238    |
 | E(IMPR)=86.002     E(VDW )=19.891     E(CDIH)=31.897     E(NOE )=27.005     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1599.431        E(kin)=785.975       temperature=980.224    |
 | Etotal =813.456    grad(E)=63.742     E(BOND)=259.624    E(ANGL)=371.266    |
 | E(IMPR)=96.491     E(VDW )=19.710     E(CDIH)=39.694     E(NOE )=26.671     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1577.523        E(kin)=781.252       temperature=974.334    |
 | Etotal =796.271    grad(E)=65.952     E(BOND)=258.493    E(ANGL)=397.857    |
 | E(IMPR)=66.178     E(VDW )=18.093     E(CDIH)=36.189     E(NOE )=19.460     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1601.168        E(kin)=816.223       temperature=1017.948   |
 | Etotal =784.945    grad(E)=66.234     E(BOND)=267.031    E(ANGL)=365.702    |
 | E(IMPR)=78.426     E(VDW )=18.589     E(CDIH)=37.256     E(NOE )=17.942     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1559.219        E(kin)=783.916       temperature=977.656    |
 | Etotal =775.303    grad(E)=65.248     E(BOND)=253.027    E(ANGL)=390.199    |
 | E(IMPR)=69.853     E(VDW )=21.067     E(CDIH)=27.378     E(NOE )=13.779     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1611.506        E(kin)=760.773       temperature=948.794    |
 | Etotal =850.732    grad(E)=68.764     E(BOND)=287.752    E(ANGL)=420.135    |
 | E(IMPR)=77.868     E(VDW )=22.826     E(CDIH)=20.076     E(NOE )=22.075     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1613.906        E(kin)=790.083       temperature=985.348    |
 | Etotal =823.823    grad(E)=68.269     E(BOND)=301.812    E(ANGL)=362.613    |
 | E(IMPR)=85.458     E(VDW )=22.399     E(CDIH)=26.703     E(NOE )=24.838     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1576.962        E(kin)=770.511       temperature=960.939    |
 | Etotal =806.451    grad(E)=65.593     E(BOND)=277.509    E(ANGL)=378.809    |
 | E(IMPR)=79.906     E(VDW )=22.265     E(CDIH)=29.090     E(NOE )=18.872     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1594.430        E(kin)=782.490       temperature=975.878    |
 | Etotal =811.941    grad(E)=64.789     E(BOND)=244.050    E(ANGL)=405.234    |
 | E(IMPR)=80.552     E(VDW )=20.164     E(CDIH)=31.218     E(NOE )=30.723     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1594.498        E(kin)=773.937       temperature=965.211    |
 | Etotal =820.561    grad(E)=65.773     E(BOND)=272.644    E(ANGL)=394.591    |
 | E(IMPR)=73.344     E(VDW )=19.086     E(CDIH)=35.535     E(NOE )=25.360     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1590.877        E(kin)=792.282       temperature=988.090    |
 | Etotal =798.595    grad(E)=67.049     E(BOND)=264.702    E(ANGL)=384.151    |
 | E(IMPR)=68.937     E(VDW )=17.862     E(CDIH)=37.460     E(NOE )=25.482     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1608.080        E(kin)=815.163       temperature=1016.627   |
 | Etotal =792.917    grad(E)=65.740     E(BOND)=309.037    E(ANGL)=327.387    |
 | E(IMPR)=74.369     E(VDW )=15.342     E(CDIH)=45.798     E(NOE )=20.983     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1593.741        E(kin)=812.697       temperature=1013.551   |
 | Etotal =781.043    grad(E)=65.718     E(BOND)=257.748    E(ANGL)=389.196    |
 | E(IMPR)=56.982     E(VDW )=15.088     E(CDIH)=41.850     E(NOE )=20.179     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1573.816        E(kin)=834.109       temperature=1040.255   |
 | Etotal =739.707    grad(E)=66.506     E(BOND)=258.936    E(ANGL)=349.458    |
 | E(IMPR)=64.357     E(VDW )=15.337     E(CDIH)=32.482     E(NOE )=19.137     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1602.551        E(kin)=815.014       temperature=1016.440   |
 | Etotal =787.537    grad(E)=65.260     E(BOND)=282.775    E(ANGL)=365.771    |
 | E(IMPR)=79.335     E(VDW )=16.852     E(CDIH)=23.474     E(NOE )=19.330     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1584.610        E(kin)=805.032       temperature=1003.991   |
 | Etotal =779.578    grad(E)=68.101     E(BOND)=277.091    E(ANGL)=366.226    |
 | E(IMPR)=74.276     E(VDW )=14.853     E(CDIH)=23.232     E(NOE )=23.899     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1572.461        E(kin)=814.089       temperature=1015.286   |
 | Etotal =758.373    grad(E)=64.212     E(BOND)=228.455    E(ANGL)=397.388    |
 | E(IMPR)=58.755     E(VDW )=13.827     E(CDIH)=38.684     E(NOE )=21.265     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1594.621        E(kin)=820.014       temperature=1022.676   |
 | Etotal =774.607    grad(E)=63.299     E(BOND)=255.553    E(ANGL)=371.044    |
 | E(IMPR)=85.543     E(VDW )=14.496     E(CDIH)=40.798     E(NOE )=7.172      |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1599.869        E(kin)=842.251       temperature=1050.409   |
 | Etotal =757.618    grad(E)=66.554     E(BOND)=267.379    E(ANGL)=342.730    |
 | E(IMPR)=77.264     E(VDW )=15.565     E(CDIH)=41.868     E(NOE )=12.813     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1594.906        E(kin)=869.379       temperature=1084.241   |
 | Etotal =725.527    grad(E)=63.420     E(BOND)=221.389    E(ANGL)=362.873    |
 | E(IMPR)=65.455     E(VDW )=15.837     E(CDIH)=33.774     E(NOE )=26.200     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1590.602        E(kin)=859.174       temperature=1071.514   |
 | Etotal =731.429    grad(E)=64.290     E(BOND)=249.135    E(ANGL)=362.410    |
 | E(IMPR)=64.714     E(VDW )=17.337     E(CDIH)=28.442     E(NOE )=9.390      |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1598.237        E(kin)=798.908       temperature=996.354    |
 | Etotal =799.329    grad(E)=69.091     E(BOND)=272.874    E(ANGL)=390.442    |
 | E(IMPR)=63.753     E(VDW )=19.791     E(CDIH)=34.701     E(NOE )=17.769     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1608.455        E(kin)=795.779       temperature=992.451    |
 | Etotal =812.676    grad(E)=64.539     E(BOND)=271.128    E(ANGL)=389.752    |
 | E(IMPR)=81.160     E(VDW )=19.427     E(CDIH)=35.341     E(NOE )=15.869     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1601.581        E(kin)=794.740       temperature=991.156    |
 | Etotal =806.840    grad(E)=66.773     E(BOND)=300.342    E(ANGL)=341.837    |
 | E(IMPR)=85.815     E(VDW )=23.449     E(CDIH)=39.821     E(NOE )=15.576     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1624.442        E(kin)=792.719       temperature=988.635    |
 | Etotal =831.723    grad(E)=68.437     E(BOND)=293.745    E(ANGL)=384.488    |
 | E(IMPR)=77.138     E(VDW )=22.588     E(CDIH)=40.910     E(NOE )=12.854     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1609.720        E(kin)=783.339       temperature=976.937    |
 | Etotal =826.381    grad(E)=68.261     E(BOND)=263.501    E(ANGL)=403.495    |
 | E(IMPR)=83.896     E(VDW )=22.438     E(CDIH)=35.537     E(NOE )=17.514     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1631.296        E(kin)=773.322       temperature=964.445    |
 | Etotal =857.974    grad(E)=70.033     E(BOND)=319.656    E(ANGL)=402.056    |
 | E(IMPR)=78.838     E(VDW )=21.220     E(CDIH)=26.969     E(NOE )=9.234      |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1606.250        E(kin)=812.967       temperature=1013.887   |
 | Etotal =793.284    grad(E)=66.479     E(BOND)=270.638    E(ANGL)=377.824    |
 | E(IMPR)=80.634     E(VDW )=16.885     E(CDIH)=28.135     E(NOE )=19.167     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1595.578        E(kin)=815.287       temperature=1016.781   |
 | Etotal =780.291    grad(E)=66.786     E(BOND)=263.224    E(ANGL)=379.909    |
 | E(IMPR)=69.803     E(VDW )=15.076     E(CDIH)=37.753     E(NOE )=14.527     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1578.220        E(kin)=872.872       temperature=1088.598   |
 | Etotal =705.348    grad(E)=61.472     E(BOND)=241.998    E(ANGL)=340.724    |
 | E(IMPR)=71.124     E(VDW )=15.847     E(CDIH)=26.745     E(NOE )=8.911      |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1599.996        E(kin)=809.626       temperature=1009.721   |
 | Etotal =790.370    grad(E)=64.400     E(BOND)=264.958    E(ANGL)=390.402    |
 | E(IMPR)=77.628     E(VDW )=15.053     E(CDIH)=20.272     E(NOE )=22.057     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1586.920        E(kin)=824.921       temperature=1028.796   |
 | Etotal =761.999    grad(E)=66.995     E(BOND)=268.165    E(ANGL)=362.250    |
 | E(IMPR)=62.484     E(VDW )=16.595     E(CDIH)=20.916     E(NOE )=31.590     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1577.245        E(kin)=839.669       temperature=1047.189   |
 | Etotal =737.576    grad(E)=64.699     E(BOND)=270.290    E(ANGL)=341.736    |
 | E(IMPR)=72.929     E(VDW )=16.492     E(CDIH)=22.603     E(NOE )=13.526     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1577.396        E(kin)=826.965       temperature=1031.345   |
 | Etotal =750.431    grad(E)=64.030     E(BOND)=274.379    E(ANGL)=340.711    |
 | E(IMPR)=69.968     E(VDW )=16.616     E(CDIH)=30.681     E(NOE )=18.075     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1590.538        E(kin)=813.912       temperature=1015.066   |
 | Etotal =776.626    grad(E)=64.270     E(BOND)=265.904    E(ANGL)=362.978    |
 | E(IMPR)=73.807     E(VDW )=16.104     E(CDIH)=30.765     E(NOE )=27.069     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1590.107        E(kin)=768.949       temperature=958.990    |
 | Etotal =821.158    grad(E)=68.636     E(BOND)=275.139    E(ANGL)=393.204    |
 | E(IMPR)=86.850     E(VDW )=16.447     E(CDIH)=40.543     E(NOE )=8.975      |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1625.504        E(kin)=833.457       temperature=1039.442   |
 | Etotal =792.047    grad(E)=67.658     E(BOND)=275.448    E(ANGL)=371.357    |
 | E(IMPR)=81.016     E(VDW )=16.875     E(CDIH)=34.985     E(NOE )=12.365     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1602.464        E(kin)=795.336       temperature=991.899    |
 | Etotal =807.128    grad(E)=66.828     E(BOND)=274.487    E(ANGL)=387.592    |
 | E(IMPR)=80.352     E(VDW )=15.397     E(CDIH)=28.703     E(NOE )=20.597     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1601.820        E(kin)=812.975       temperature=1013.897   |
 | Etotal =788.845    grad(E)=67.971     E(BOND)=271.344    E(ANGL)=370.646    |
 | E(IMPR)=79.924     E(VDW )=15.660     E(CDIH)=35.277     E(NOE )=15.993     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1604.767        E(kin)=814.580       temperature=1015.899   |
 | Etotal =790.186    grad(E)=65.429     E(BOND)=258.095    E(ANGL)=380.029    |
 | E(IMPR)=82.170     E(VDW )=18.010     E(CDIH)=39.109     E(NOE )=12.774     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1601.455        E(kin)=764.296       temperature=953.187    |
 | Etotal =837.159    grad(E)=67.842     E(BOND)=301.132    E(ANGL)=389.229    |
 | E(IMPR)=73.613     E(VDW )=18.358     E(CDIH)=37.510     E(NOE )=17.317     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1595.177        E(kin)=790.076       temperature=985.339    |
 | Etotal =805.101    grad(E)=68.110     E(BOND)=268.156    E(ANGL)=395.140    |
 | E(IMPR)=71.662     E(VDW )=16.439     E(CDIH)=39.317     E(NOE )=14.387     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1604.194        E(kin)=794.488       temperature=990.842    |
 | Etotal =809.706    grad(E)=67.949     E(BOND)=294.046    E(ANGL)=363.070    |
 | E(IMPR)=82.050     E(VDW )=16.815     E(CDIH)=41.590     E(NOE )=12.135     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1605.630        E(kin)=769.154       temperature=959.246    |
 | Etotal =836.477    grad(E)=70.780     E(BOND)=286.955    E(ANGL)=402.743    |
 | E(IMPR)=73.680     E(VDW )=15.664     E(CDIH)=34.204     E(NOE )=23.231     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1610.762        E(kin)=802.570       temperature=1000.921   |
 | Etotal =808.192    grad(E)=69.383     E(BOND)=288.544    E(ANGL)=376.314    |
 | E(IMPR)=70.091     E(VDW )=15.757     E(CDIH)=33.520     E(NOE )=23.966     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1627.266        E(kin)=809.341       temperature=1009.365   |
 | Etotal =817.925    grad(E)=66.824     E(BOND)=269.727    E(ANGL)=393.367    |
 | E(IMPR)=68.948     E(VDW )=17.063     E(CDIH)=37.264     E(NOE )=31.557     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1602.593        E(kin)=776.198       temperature=968.032    |
 | Etotal =826.394    grad(E)=66.814     E(BOND)=290.120    E(ANGL)=409.431    |
 | E(IMPR)=66.156     E(VDW )=17.521     E(CDIH)=27.911     E(NOE )=15.255     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1577.684        E(kin)=835.675       temperature=1042.208   |
 | Etotal =742.009    grad(E)=63.847     E(BOND)=267.897    E(ANGL)=337.182    |
 | E(IMPR)=71.926     E(VDW )=16.330     E(CDIH)=30.899     E(NOE )=17.776     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1606.235        E(kin)=836.769       temperature=1043.572   |
 | Etotal =769.467    grad(E)=65.386     E(BOND)=273.763    E(ANGL)=363.006    |
 | E(IMPR)=66.092     E(VDW )=15.905     E(CDIH)=33.777     E(NOE )=16.924     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1564.216        E(kin)=806.494       temperature=1005.815   |
 | Etotal =757.722    grad(E)=66.786     E(BOND)=251.721    E(ANGL)=373.118    |
 | E(IMPR)=74.315     E(VDW )=16.189     E(CDIH)=34.094     E(NOE )=8.284      |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1612.899        E(kin)=749.105       temperature=934.242    |
 | Etotal =863.794    grad(E)=69.677     E(BOND)=283.989    E(ANGL)=433.740    |
 | E(IMPR)=82.813     E(VDW )=17.939     E(CDIH)=33.905     E(NOE )=11.408     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1622.433        E(kin)=826.246       temperature=1030.449   |
 | Etotal =796.187    grad(E)=66.528     E(BOND)=292.665    E(ANGL)=346.683    |
 | E(IMPR)=84.900     E(VDW )=17.354     E(CDIH)=42.239     E(NOE )=12.345     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1611.245        E(kin)=813.566       temperature=1014.634   |
 | Etotal =797.680    grad(E)=69.461     E(BOND)=273.742    E(ANGL)=389.470    |
 | E(IMPR)=79.193     E(VDW )=17.120     E(CDIH)=27.926     E(NOE )=10.230     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1593.906        E(kin)=804.641       temperature=1003.504   |
 | Etotal =789.265    grad(E)=65.189     E(BOND)=271.147    E(ANGL)=366.121    |
 | E(IMPR)=78.607     E(VDW )=17.051     E(CDIH)=38.563     E(NOE )=17.776     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1612.537        E(kin)=808.203       temperature=1007.946   |
 | Etotal =804.333    grad(E)=68.713     E(BOND)=277.828    E(ANGL)=389.146    |
 | E(IMPR)=64.999     E(VDW )=16.231     E(CDIH)=36.933     E(NOE )=19.197     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1608.676        E(kin)=790.984       temperature=986.472    |
 | Etotal =817.692    grad(E)=68.018     E(BOND)=264.774    E(ANGL)=389.946    |
 | E(IMPR)=102.062    E(VDW )=16.129     E(CDIH)=27.050     E(NOE )=17.731     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1609.637        E(kin)=795.158       temperature=991.677    |
 | Etotal =814.478    grad(E)=66.947     E(BOND)=299.781    E(ANGL)=364.230    |
 | E(IMPR)=90.116     E(VDW )=15.272     E(CDIH)=22.711     E(NOE )=22.370     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1614.904        E(kin)=810.551       temperature=1010.875   |
 | Etotal =804.352    grad(E)=67.111     E(BOND)=261.451    E(ANGL)=391.143    |
 | E(IMPR)=82.564     E(VDW )=16.656     E(CDIH)=30.132     E(NOE )=22.406     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1605.316        E(kin)=843.800       temperature=1052.340   |
 | Etotal =761.516    grad(E)=64.575     E(BOND)=272.017    E(ANGL)=349.923    |
 | E(IMPR)=76.999     E(VDW )=15.287     E(CDIH)=26.363     E(NOE )=20.927     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1603.548        E(kin)=803.692       temperature=1002.320   |
 | Etotal =799.856    grad(E)=68.143     E(BOND)=280.819    E(ANGL)=395.118    |
 | E(IMPR)=66.512     E(VDW )=13.957     E(CDIH)=24.490     E(NOE )=18.961     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1582.589        E(kin)=758.677       temperature=946.180    |
 | Etotal =823.912    grad(E)=68.386     E(BOND)=278.197    E(ANGL)=383.275    |
 | E(IMPR)=91.734     E(VDW )=13.517     E(CDIH)=38.907     E(NOE )=18.282     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1598.798        E(kin)=780.783       temperature=973.749    |
 | Etotal =818.015    grad(E)=68.897     E(BOND)=267.975    E(ANGL)=399.600    |
 | E(IMPR)=79.235     E(VDW )=13.474     E(CDIH)=46.182     E(NOE )=11.550     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1640.450        E(kin)=807.493       temperature=1007.061   |
 | Etotal =832.956    grad(E)=66.575     E(BOND)=273.873    E(ANGL)=374.875    |
 | E(IMPR)=93.854     E(VDW )=12.479     E(CDIH)=49.222     E(NOE )=28.653     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1626.305        E(kin)=816.333       temperature=1018.086   |
 | Etotal =809.971    grad(E)=66.493     E(BOND)=291.741    E(ANGL)=365.539    |
 | E(IMPR)=78.600     E(VDW )=12.356     E(CDIH)=39.111     E(NOE )=22.624     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1620.100        E(kin)=804.747       temperature=1003.636   |
 | Etotal =815.353    grad(E)=67.042     E(BOND)=273.553    E(ANGL)=377.178    |
 | E(IMPR)=92.859     E(VDW )=13.235     E(CDIH)=44.733     E(NOE )=13.794     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1595.422        E(kin)=794.617       temperature=991.002    |
 | Etotal =800.805    grad(E)=64.536     E(BOND)=246.197    E(ANGL)=406.766    |
 | E(IMPR)=80.273     E(VDW )=13.727     E(CDIH)=36.016     E(NOE )=17.826     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1605.117        E(kin)=796.584       temperature=993.456    |
 | Etotal =808.533    grad(E)=68.976     E(BOND)=300.595    E(ANGL)=353.272    |
 | E(IMPR)=84.567     E(VDW )=13.761     E(CDIH)=28.167     E(NOE )=28.171     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1611.850        E(kin)=793.664       temperature=989.814    |
 | Etotal =818.186    grad(E)=67.348     E(BOND)=300.674    E(ANGL)=349.194    |
 | E(IMPR)=92.048     E(VDW )=16.323     E(CDIH)=38.999     E(NOE )=20.947     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1632.289        E(kin)=835.502       temperature=1041.992   |
 | Etotal =796.787    grad(E)=62.656     E(BOND)=270.152    E(ANGL)=360.645    |
 | E(IMPR)=81.558     E(VDW )=16.435     E(CDIH)=42.041     E(NOE )=25.957     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1631.197        E(kin)=809.334       temperature=1009.356   |
 | Etotal =821.863    grad(E)=66.592     E(BOND)=278.781    E(ANGL)=389.604    |
 | E(IMPR)=84.781     E(VDW )=18.972     E(CDIH)=35.862     E(NOE )=13.863     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1623.468        E(kin)=841.086       temperature=1048.957   |
 | Etotal =782.381    grad(E)=64.965     E(BOND)=278.467    E(ANGL)=350.698    |
 | E(IMPR)=73.717     E(VDW )=19.833     E(CDIH)=44.515     E(NOE )=15.151     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1641.815        E(kin)=798.499       temperature=995.843    |
 | Etotal =843.317    grad(E)=66.761     E(BOND)=273.729    E(ANGL)=399.664    |
 | E(IMPR)=92.795     E(VDW )=19.845     E(CDIH)=49.443     E(NOE )=7.840      |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1647.312        E(kin)=842.642       temperature=1050.897   |
 | Etotal =804.670    grad(E)=66.023     E(BOND)=272.699    E(ANGL)=371.605    |
 | E(IMPR)=76.007     E(VDW )=20.066     E(CDIH)=46.902     E(NOE )=17.390     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1624.043        E(kin)=777.186       temperature=969.263    |
 | Etotal =846.857    grad(E)=69.237     E(BOND)=290.775    E(ANGL)=394.594    |
 | E(IMPR)=86.532     E(VDW )=20.666     E(CDIH)=42.761     E(NOE )=11.530     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1605.941        E(kin)=837.795       temperature=1044.852   |
 | Etotal =768.146    grad(E)=64.231     E(BOND)=245.761    E(ANGL)=364.038    |
 | E(IMPR)=84.342     E(VDW )=19.733     E(CDIH)=44.048     E(NOE )=10.224     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1594.483        E(kin)=796.149       temperature=992.913    |
 | Etotal =798.334    grad(E)=65.532     E(BOND)=250.930    E(ANGL)=410.530    |
 | E(IMPR)=68.878     E(VDW )=19.689     E(CDIH)=37.531     E(NOE )=10.777     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1629.199        E(kin)=831.519       temperature=1037.025   |
 | Etotal =797.680    grad(E)=63.258     E(BOND)=254.818    E(ANGL)=389.406    |
 | E(IMPR)=81.391     E(VDW )=20.279     E(CDIH)=36.101     E(NOE )=15.685     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1613.344        E(kin)=808.440       temperature=1008.241   |
 | Etotal =804.905    grad(E)=69.019     E(BOND)=298.774    E(ANGL)=365.364    |
 | E(IMPR)=66.437     E(VDW )=18.962     E(CDIH)=34.831     E(NOE )=20.536     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1614.818        E(kin)=794.600       temperature=990.981    |
 | Etotal =820.218    grad(E)=66.387     E(BOND)=288.800    E(ANGL)=376.782    |
 | E(IMPR)=79.827     E(VDW )=19.363     E(CDIH)=34.259     E(NOE )=21.186     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1592.133        E(kin)=811.801       temperature=1012.433   |
 | Etotal =780.332    grad(E)=64.745     E(BOND)=250.643    E(ANGL)=389.089    |
 | E(IMPR)=75.277     E(VDW )=20.168     E(CDIH)=30.519     E(NOE )=14.636     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1605.807        E(kin)=765.316       temperature=954.460    |
 | Etotal =840.491    grad(E)=68.873     E(BOND)=272.443    E(ANGL)=406.597    |
 | E(IMPR)=80.606     E(VDW )=19.877     E(CDIH)=35.344     E(NOE )=25.623     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1622.829        E(kin)=806.059       temperature=1005.272   |
 | Etotal =816.771    grad(E)=64.706     E(BOND)=290.457    E(ANGL)=372.606    |
 | E(IMPR)=88.092     E(VDW )=20.358     E(CDIH)=37.057     E(NOE )=8.200      |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1612.289        E(kin)=798.277       temperature=995.567    |
 | Etotal =814.012    grad(E)=65.298     E(BOND)=299.713    E(ANGL)=331.064    |
 | E(IMPR)=111.100    E(VDW )=21.372     E(CDIH)=38.578     E(NOE )=12.185     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1590.334        E(kin)=810.893       temperature=1011.301   |
 | Etotal =779.441    grad(E)=66.684     E(BOND)=262.024    E(ANGL)=375.684    |
 | E(IMPR)=72.203     E(VDW )=21.382     E(CDIH)=34.143     E(NOE )=14.005     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1610.991        E(kin)=789.729       temperature=984.907    |
 | Etotal =821.261    grad(E)=68.922     E(BOND)=301.776    E(ANGL)=365.688    |
 | E(IMPR)=80.792     E(VDW )=21.997     E(CDIH)=33.819     E(NOE )=17.189     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1641.123        E(kin)=792.475       temperature=988.331    |
 | Etotal =848.648    grad(E)=67.261     E(BOND)=290.395    E(ANGL)=393.910    |
 | E(IMPR)=92.081     E(VDW )=20.934     E(CDIH)=35.906     E(NOE )=15.422     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1615.713        E(kin)=746.948       temperature=931.552    |
 | Etotal =868.765    grad(E)=68.981     E(BOND)=285.143    E(ANGL)=444.245    |
 | E(IMPR)=81.629     E(VDW )=20.878     E(CDIH)=25.822     E(NOE )=11.048     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1639.442        E(kin)=809.377       temperature=1009.411   |
 | Etotal =830.065    grad(E)=69.603     E(BOND)=326.408    E(ANGL)=334.925    |
 | E(IMPR)=85.445     E(VDW )=19.337     E(CDIH)=30.062     E(NOE )=33.888     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1661.538        E(kin)=804.425       temperature=1003.235   |
 | Etotal =857.113    grad(E)=69.474     E(BOND)=328.204    E(ANGL)=379.521    |
 | E(IMPR)=67.753     E(VDW )=18.905     E(CDIH)=41.240     E(NOE )=21.490     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1650.389        E(kin)=803.018       temperature=1001.479   |
 | Etotal =847.371    grad(E)=69.020     E(BOND)=326.773    E(ANGL)=368.495    |
 | E(IMPR)=78.670     E(VDW )=17.907     E(CDIH)=27.686     E(NOE )=27.841     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1629.652        E(kin)=800.185       temperature=997.947    |
 | Etotal =829.467    grad(E)=67.637     E(BOND)=268.078    E(ANGL)=383.423    |
 | E(IMPR)=95.473     E(VDW )=18.269     E(CDIH)=24.561     E(NOE )=39.664     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1644.353        E(kin)=820.738       temperature=1023.579   |
 | Etotal =823.616    grad(E)=64.376     E(BOND)=272.576    E(ANGL)=381.112    |
 | E(IMPR)=92.076     E(VDW )=19.378     E(CDIH)=30.831     E(NOE )=27.644     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1616.533        E(kin)=793.551       temperature=989.674    |
 | Etotal =822.982    grad(E)=68.822     E(BOND)=283.100    E(ANGL)=407.567    |
 | E(IMPR)=60.359     E(VDW )=17.407     E(CDIH)=31.693     E(NOE )=22.855     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1620.098        E(kin)=766.070       temperature=955.400    |
 | Etotal =854.028    grad(E)=69.086     E(BOND)=282.273    E(ANGL)=409.466    |
 | E(IMPR)=87.741     E(VDW )=16.324     E(CDIH)=30.601     E(NOE )=27.624     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1596.359        E(kin)=805.222       temperature=1004.228   |
 | Etotal =791.137    grad(E)=64.722     E(BOND)=280.841    E(ANGL)=363.176    |
 | E(IMPR)=85.253     E(VDW )=15.642     E(CDIH)=27.577     E(NOE )=18.648     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1608.811        E(kin)=810.033       temperature=1010.229   |
 | Etotal =798.778    grad(E)=65.317     E(BOND)=275.249    E(ANGL)=345.806    |
 | E(IMPR)=101.938    E(VDW )=17.257     E(CDIH)=39.038     E(NOE )=19.490     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1650.602        E(kin)=810.965       temperature=1011.391   |
 | Etotal =839.637    grad(E)=68.376     E(BOND)=277.037    E(ANGL)=398.425    |
 | E(IMPR)=79.167     E(VDW )=17.565     E(CDIH)=52.802     E(NOE )=14.641     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1627.534        E(kin)=795.413       temperature=991.995    |
 | Etotal =832.122    grad(E)=67.150     E(BOND)=294.201    E(ANGL)=376.617    |
 | E(IMPR)=88.757     E(VDW )=17.047     E(CDIH)=45.831     E(NOE )=9.668      |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1632.743        E(kin)=775.739       temperature=967.459    |
 | Etotal =857.004    grad(E)=71.302     E(BOND)=289.082    E(ANGL)=406.432    |
 | E(IMPR)=93.413     E(VDW )=16.872     E(CDIH)=42.608     E(NOE )=8.598      |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1618.165        E(kin)=844.290       temperature=1052.952   |
 | Etotal =773.875    grad(E)=67.080     E(BOND)=237.955    E(ANGL)=378.903    |
 | E(IMPR)=96.531     E(VDW )=16.282     E(CDIH)=33.139     E(NOE )=11.064     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1601.782        E(kin)=810.367       temperature=1010.645   |
 | Etotal =791.415    grad(E)=69.258     E(BOND)=309.476    E(ANGL)=346.500    |
 | E(IMPR)=61.464     E(VDW )=15.698     E(CDIH)=35.766     E(NOE )=22.510     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1633.655        E(kin)=815.296       temperature=1016.793   |
 | Etotal =818.359    grad(E)=66.161     E(BOND)=280.660    E(ANGL)=391.074    |
 | E(IMPR)=66.481     E(VDW )=16.127     E(CDIH)=37.930     E(NOE )=26.087     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1647.536        E(kin)=809.477       temperature=1009.535   |
 | Etotal =838.059    grad(E)=68.863     E(BOND)=315.822    E(ANGL)=358.418    |
 | E(IMPR)=90.846     E(VDW )=15.285     E(CDIH)=40.275     E(NOE )=17.413     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1620.930        E(kin)=806.228       temperature=1005.483   |
 | Etotal =814.702    grad(E)=66.618     E(BOND)=274.815    E(ANGL)=367.457    |
 | E(IMPR)=88.474     E(VDW )=13.839     E(CDIH)=43.852     E(NOE )=26.265     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1620.333        E(kin)=871.404       temperature=1086.767   |
 | Etotal =748.928    grad(E)=63.786     E(BOND)=253.219    E(ANGL)=341.026    |
 | E(IMPR)=71.776     E(VDW )=14.443     E(CDIH)=53.924     E(NOE )=14.541     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1619.383        E(kin)=796.841       temperature=993.776    |
 | Etotal =822.543    grad(E)=63.946     E(BOND)=271.439    E(ANGL)=374.097    |
 | E(IMPR)=91.738     E(VDW )=15.844     E(CDIH)=51.602     E(NOE )=17.823     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1640.299        E(kin)=844.204       temperature=1052.845   |
 | Etotal =796.095    grad(E)=65.606     E(BOND)=277.634    E(ANGL)=358.707    |
 | E(IMPR)=66.692     E(VDW )=13.936     E(CDIH)=63.161     E(NOE )=15.965     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1649.669        E(kin)=795.927       temperature=992.636    |
 | Etotal =853.742    grad(E)=68.019     E(BOND)=293.163    E(ANGL)=390.857    |
 | E(IMPR)=80.635     E(VDW )=14.612     E(CDIH)=60.880     E(NOE )=13.596     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1622.779        E(kin)=826.825       temperature=1031.170   |
 | Etotal =795.954    grad(E)=66.017     E(BOND)=282.117    E(ANGL)=343.418    |
 | E(IMPR)=85.112     E(VDW )=16.955     E(CDIH)=51.589     E(NOE )=16.763     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1620.830        E(kin)=780.786       temperature=973.753    |
 | Etotal =840.044    grad(E)=68.282     E(BOND)=264.586    E(ANGL)=422.159    |
 | E(IMPR)=72.519     E(VDW )=19.863     E(CDIH)=41.138     E(NOE )=19.779     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1622.186        E(kin)=809.570       temperature=1009.650   |
 | Etotal =812.616    grad(E)=65.256     E(BOND)=270.779    E(ANGL)=382.499    |
 | E(IMPR)=80.314     E(VDW )=20.995     E(CDIH)=36.519     E(NOE )=21.510     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1597.826        E(kin)=802.004       temperature=1000.215   |
 | Etotal =795.822    grad(E)=63.433     E(BOND)=244.466    E(ANGL)=389.176    |
 | E(IMPR)=83.401     E(VDW )=18.970     E(CDIH)=34.826     E(NOE )=24.983     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1624.988        E(kin)=826.562       temperature=1030.843   |
 | Etotal =798.425    grad(E)=69.155     E(BOND)=305.903    E(ANGL)=350.178    |
 | E(IMPR)=67.041     E(VDW )=19.916     E(CDIH)=31.424     E(NOE )=23.962     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1616.646        E(kin)=812.978       temperature=1013.901   |
 | Etotal =803.668    grad(E)=64.813     E(BOND)=276.497    E(ANGL)=363.380    |
 | E(IMPR)=98.861     E(VDW )=17.713     E(CDIH)=28.940     E(NOE )=18.276     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1601.511        E(kin)=788.867       temperature=983.831    |
 | Etotal =812.644    grad(E)=65.530     E(BOND)=272.084    E(ANGL)=407.362    |
 | E(IMPR)=73.668     E(VDW )=15.986     E(CDIH)=26.719     E(NOE )=16.825     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1610.579        E(kin)=784.811       temperature=978.772    |
 | Etotal =825.769    grad(E)=67.702     E(BOND)=273.335    E(ANGL)=401.313    |
 | E(IMPR)=81.793     E(VDW )=16.158     E(CDIH)=32.600     E(NOE )=20.571     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1616.669        E(kin)=791.388       temperature=986.975    |
 | Etotal =825.281    grad(E)=66.821     E(BOND)=280.972    E(ANGL)=380.463    |
 | E(IMPR)=90.370     E(VDW )=16.297     E(CDIH)=31.197     E(NOE )=25.982     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1602.488        E(kin)=799.094       temperature=996.586    |
 | Etotal =803.394    grad(E)=65.483     E(BOND)=253.874    E(ANGL)=411.748    |
 | E(IMPR)=70.376     E(VDW )=15.511     E(CDIH)=35.052     E(NOE )=16.833     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1614.697        E(kin)=813.499       temperature=1014.551   |
 | Etotal =801.198    grad(E)=64.398     E(BOND)=256.268    E(ANGL)=406.783    |
 | E(IMPR)=71.396     E(VDW )=15.958     E(CDIH)=37.974     E(NOE )=12.820     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1609.129        E(kin)=758.373       temperature=945.800    |
 | Etotal =850.756    grad(E)=67.244     E(BOND)=282.619    E(ANGL)=413.076    |
 | E(IMPR)=81.389     E(VDW )=16.833     E(CDIH)=32.129     E(NOE )=24.710     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1590.522        E(kin)=787.572       temperature=982.217    |
 | Etotal =802.950    grad(E)=66.062     E(BOND)=276.605    E(ANGL)=385.874    |
 | E(IMPR)=79.352     E(VDW )=18.464     E(CDIH)=21.800     E(NOE )=20.855     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1626.489        E(kin)=821.355       temperature=1024.349   |
 | Etotal =805.133    grad(E)=66.066     E(BOND)=264.452    E(ANGL)=399.757    |
 | E(IMPR)=83.549     E(VDW )=19.694     E(CDIH)=23.534     E(NOE )=14.148     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1635.855        E(kin)=771.548       temperature=962.232    |
 | Etotal =864.307    grad(E)=70.642     E(BOND)=309.678    E(ANGL)=420.028    |
 | E(IMPR)=72.024     E(VDW )=19.608     E(CDIH)=28.547     E(NOE )=14.421     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1630.669        E(kin)=841.258       temperature=1049.171   |
 | Etotal =789.411    grad(E)=64.352     E(BOND)=265.388    E(ANGL)=367.317    |
 | E(IMPR)=89.378     E(VDW )=19.019     E(CDIH)=29.894     E(NOE )=18.414     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1634.286        E(kin)=785.626       temperature=979.789    |
 | Etotal =848.660    grad(E)=69.323     E(BOND)=296.830    E(ANGL)=403.017    |
 | E(IMPR)=76.475     E(VDW )=18.190     E(CDIH)=34.974     E(NOE )=19.174     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1616.575        E(kin)=814.069       temperature=1015.261   |
 | Etotal =802.506    grad(E)=65.119     E(BOND)=269.893    E(ANGL)=382.239    |
 | E(IMPR)=72.617     E(VDW )=17.944     E(CDIH)=32.049     E(NOE )=27.765     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1585.043        E(kin)=769.971       temperature=960.266    |
 | Etotal =815.071    grad(E)=66.140     E(BOND)=265.622    E(ANGL)=406.588    |
 | E(IMPR)=69.953     E(VDW )=17.204     E(CDIH)=35.601     E(NOE )=20.102     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1629.119        E(kin)=815.190       temperature=1016.660   |
 | Etotal =813.928    grad(E)=67.058     E(BOND)=264.903    E(ANGL)=392.440    |
 | E(IMPR)=87.897     E(VDW )=16.648     E(CDIH)=34.164     E(NOE )=17.876     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1605.765        E(kin)=780.246       temperature=973.080    |
 | Etotal =825.518    grad(E)=65.847     E(BOND)=277.452    E(ANGL)=394.057    |
 | E(IMPR)=75.618     E(VDW )=15.435     E(CDIH)=36.299     E(NOE )=26.657     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1609.303        E(kin)=795.340       temperature=991.904    |
 | Etotal =813.963    grad(E)=67.568     E(BOND)=259.701    E(ANGL)=393.738    |
 | E(IMPR)=80.234     E(VDW )=15.738     E(CDIH)=36.136     E(NOE )=28.416     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1601.050        E(kin)=792.149       temperature=987.925    |
 | Etotal =808.901    grad(E)=66.928     E(BOND)=266.416    E(ANGL)=397.930    |
 | E(IMPR)=82.413     E(VDW )=14.343     E(CDIH)=33.330     E(NOE )=14.468     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1610.802        E(kin)=836.394       temperature=1043.105   |
 | Etotal =774.408    grad(E)=66.141     E(BOND)=257.812    E(ANGL)=358.363    |
 | E(IMPR)=79.550     E(VDW )=13.264     E(CDIH)=40.474     E(NOE )=24.945     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1610.528        E(kin)=793.233       temperature=989.277    |
 | Etotal =817.294    grad(E)=67.434     E(BOND)=307.546    E(ANGL)=368.821    |
 | E(IMPR)=86.243     E(VDW )=12.760     E(CDIH)=30.723     E(NOE )=11.201     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1616.986        E(kin)=730.616       temperature=911.184    |
 | Etotal =886.369    grad(E)=69.700     E(BOND)=291.607    E(ANGL)=438.869    |
 | E(IMPR)=95.150     E(VDW )=12.915     E(CDIH)=31.764     E(NOE )=16.063     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1630.130        E(kin)=820.135       temperature=1022.827   |
 | Etotal =809.995    grad(E)=66.660     E(BOND)=276.443    E(ANGL)=412.628    |
 | E(IMPR)=54.133     E(VDW )=13.359     E(CDIH)=35.072     E(NOE )=18.359     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1615.385        E(kin)=778.635       temperature=971.070    |
 | Etotal =836.750    grad(E)=67.170     E(BOND)=308.539    E(ANGL)=377.189    |
 | E(IMPR)=70.906     E(VDW )=14.783     E(CDIH)=35.784     E(NOE )=29.549     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1625.744        E(kin)=833.370       temperature=1039.333   |
 | Etotal =792.374    grad(E)=67.919     E(BOND)=310.582    E(ANGL)=334.691    |
 | E(IMPR)=82.283     E(VDW )=13.954     E(CDIH)=35.672     E(NOE )=15.191     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1623.826        E(kin)=779.419       temperature=972.049    |
 | Etotal =844.407    grad(E)=68.954     E(BOND)=293.335    E(ANGL)=401.133    |
 | E(IMPR)=68.054     E(VDW )=15.081     E(CDIH)=43.753     E(NOE )=23.051     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1637.890        E(kin)=807.255       temperature=1006.764   |
 | Etotal =830.635    grad(E)=69.182     E(BOND)=280.516    E(ANGL)=384.961    |
 | E(IMPR)=83.338     E(VDW )=15.318     E(CDIH)=44.177     E(NOE )=22.326     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1600.446        E(kin)=863.404       temperature=1076.790   |
 | Etotal =737.042    grad(E)=65.368     E(BOND)=278.294    E(ANGL)=336.610    |
 | E(IMPR)=57.006     E(VDW )=14.587     E(CDIH)=37.210     E(NOE )=13.335     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1627.530        E(kin)=803.556       temperature=1002.150   |
 | Etotal =823.974    grad(E)=68.964     E(BOND)=264.246    E(ANGL)=418.904    |
 | E(IMPR)=67.985     E(VDW )=15.429     E(CDIH)=40.493     E(NOE )=16.917     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1617.689        E(kin)=787.750       temperature=982.438    |
 | Etotal =829.940    grad(E)=69.509     E(BOND)=313.923    E(ANGL)=372.934    |
 | E(IMPR)=78.524     E(VDW )=16.769     E(CDIH)=35.487     E(NOE )=12.302     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1617.171        E(kin)=802.550       temperature=1000.896   |
 | Etotal =814.620    grad(E)=68.695     E(BOND)=286.722    E(ANGL)=371.114    |
 | E(IMPR)=82.927     E(VDW )=16.973     E(CDIH)=34.738     E(NOE )=22.147     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1616.531        E(kin)=788.484       temperature=983.353    |
 | Etotal =828.048    grad(E)=66.239     E(BOND)=281.575    E(ANGL)=377.502    |
 | E(IMPR)=87.796     E(VDW )=17.075     E(CDIH)=35.127     E(NOE )=28.972     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1627.567        E(kin)=781.833       temperature=975.059    |
 | Etotal =845.734    grad(E)=68.723     E(BOND)=285.839    E(ANGL)=405.103    |
 | E(IMPR)=80.423     E(VDW )=19.111     E(CDIH)=31.502     E(NOE )=23.756     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1628.713        E(kin)=832.023       temperature=1037.654   |
 | Etotal =796.689    grad(E)=67.743     E(BOND)=273.224    E(ANGL)=395.567    |
 | E(IMPR)=61.272     E(VDW )=19.982     E(CDIH)=32.237     E(NOE )=14.407     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1617.119        E(kin)=814.954       temperature=1016.365   |
 | Etotal =802.165    grad(E)=65.740     E(BOND)=273.759    E(ANGL)=384.874    |
 | E(IMPR)=77.279     E(VDW )=21.814     E(CDIH)=28.680     E(NOE )=15.758     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1630.128        E(kin)=796.114       temperature=992.870    |
 | Etotal =834.014    grad(E)=69.622     E(BOND)=297.818    E(ANGL)=385.103    |
 | E(IMPR)=68.254     E(VDW )=21.059     E(CDIH)=28.128     E(NOE )=33.650     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1606.057        E(kin)=824.095       temperature=1027.766   |
 | Etotal =781.962    grad(E)=64.629     E(BOND)=271.226    E(ANGL)=378.639    |
 | E(IMPR)=64.256     E(VDW )=17.470     E(CDIH)=26.432     E(NOE )=23.938     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1622.953        E(kin)=806.764       temperature=1006.151   |
 | Etotal =816.190    grad(E)=68.809     E(BOND)=281.470    E(ANGL)=395.767    |
 | E(IMPR)=75.690     E(VDW )=18.381     E(CDIH)=27.976     E(NOE )=16.905     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1622.248        E(kin)=816.836       temperature=1018.713   |
 | Etotal =805.411    grad(E)=69.718     E(BOND)=267.058    E(ANGL)=388.648    |
 | E(IMPR)=85.418     E(VDW )=18.017     E(CDIH)=27.802     E(NOE )=18.469     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1609.638        E(kin)=793.474       temperature=989.577    |
 | Etotal =816.164    grad(E)=68.299     E(BOND)=297.183    E(ANGL)=385.762    |
 | E(IMPR)=80.879     E(VDW )=17.121     E(CDIH)=24.674     E(NOE )=10.545     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1623.194        E(kin)=859.202       temperature=1071.549   |
 | Etotal =763.992    grad(E)=65.199     E(BOND)=258.911    E(ANGL)=360.107    |
 | E(IMPR)=78.132     E(VDW )=18.061     E(CDIH)=29.074     E(NOE )=19.706     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1623.327        E(kin)=838.147       temperature=1045.291   |
 | Etotal =785.180    grad(E)=68.494     E(BOND)=303.442    E(ANGL)=356.850    |
 | E(IMPR)=59.190     E(VDW )=15.302     E(CDIH)=30.269     E(NOE )=20.128     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1616.564        E(kin)=799.532       temperature=997.132    |
 | Etotal =817.033    grad(E)=69.835     E(BOND)=313.527    E(ANGL)=370.344    |
 | E(IMPR)=65.360     E(VDW )=15.202     E(CDIH)=31.897     E(NOE )=20.702     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1641.275        E(kin)=794.326       temperature=990.639    |
 | Etotal =846.949    grad(E)=70.235     E(BOND)=276.944    E(ANGL)=418.074    |
 | E(IMPR)=79.223     E(VDW )=16.256     E(CDIH)=35.609     E(NOE )=20.842     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1625.104        E(kin)=817.379       temperature=1019.390   |
 | Etotal =807.725    grad(E)=67.594     E(BOND)=256.514    E(ANGL)=392.086    |
 | E(IMPR)=77.963     E(VDW )=17.751     E(CDIH)=37.927     E(NOE )=25.483     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1624.072        E(kin)=808.783       temperature=1008.670   |
 | Etotal =815.289    grad(E)=69.208     E(BOND)=326.397    E(ANGL)=366.209    |
 | E(IMPR)=59.477     E(VDW )=15.840     E(CDIH)=36.183     E(NOE )=11.184     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1624.511        E(kin)=835.980       temperature=1042.588   |
 | Etotal =788.531    grad(E)=65.418     E(BOND)=276.625    E(ANGL)=360.693    |
 | E(IMPR)=79.438     E(VDW )=17.124     E(CDIH)=35.313     E(NOE )=19.337     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1621.796        E(kin)=808.423       temperature=1008.221   |
 | Etotal =813.373    grad(E)=68.955     E(BOND)=300.934    E(ANGL)=366.832    |
 | E(IMPR)=80.968     E(VDW )=15.431     E(CDIH)=30.637     E(NOE )=18.570     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1631.793        E(kin)=796.574       temperature=993.443    |
 | Etotal =835.219    grad(E)=67.652     E(BOND)=285.835    E(ANGL)=388.094    |
 | E(IMPR)=95.120     E(VDW )=16.741     E(CDIH)=33.185     E(NOE )=16.244     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1616.815        E(kin)=856.650       temperature=1068.367   |
 | Etotal =760.165    grad(E)=64.007     E(BOND)=269.707    E(ANGL)=357.108    |
 | E(IMPR)=60.159     E(VDW )=17.950     E(CDIH)=26.972     E(NOE )=28.268     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1615.363        E(kin)=861.729       temperature=1074.701   |
 | Etotal =753.634    grad(E)=64.956     E(BOND)=259.427    E(ANGL)=354.385    |
 | E(IMPR)=72.346     E(VDW )=17.778     E(CDIH)=35.692     E(NOE )=14.006     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1622.727        E(kin)=827.509       temperature=1032.024   |
 | Etotal =795.218    grad(E)=69.148     E(BOND)=279.058    E(ANGL)=380.328    |
 | E(IMPR)=69.904     E(VDW )=17.011     E(CDIH)=31.065     E(NOE )=17.852     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1623.641        E(kin)=775.813       temperature=967.551    |
 | Etotal =847.828    grad(E)=71.291     E(BOND)=342.082    E(ANGL)=360.938    |
 | E(IMPR)=60.087     E(VDW )=16.571     E(CDIH)=30.411     E(NOE )=37.740     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1638.883        E(kin)=823.330       temperature=1026.812   |
 | Etotal =815.553    grad(E)=69.158     E(BOND)=287.237    E(ANGL)=384.111    |
 | E(IMPR)=68.170     E(VDW )=17.209     E(CDIH)=30.590     E(NOE )=28.236     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1639.023        E(kin)=806.167       temperature=1005.407   |
 | Etotal =832.856    grad(E)=70.885     E(BOND)=323.160    E(ANGL)=367.258    |
 | E(IMPR)=67.818     E(VDW )=19.012     E(CDIH)=30.977     E(NOE )=24.633     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1633.624        E(kin)=788.993       temperature=983.989    |
 | Etotal =844.631    grad(E)=71.435     E(BOND)=334.726    E(ANGL)=378.404    |
 | E(IMPR)=73.399     E(VDW )=19.386     E(CDIH)=24.285     E(NOE )=14.430     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1633.515        E(kin)=760.146       temperature=948.012    |
 | Etotal =873.369    grad(E)=70.437     E(BOND)=300.607    E(ANGL)=413.543    |
 | E(IMPR)=88.949     E(VDW )=19.768     E(CDIH)=24.084     E(NOE )=26.417     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2733.429        E(kin)=801.298       temperature=999.335    |
 | Etotal =1932.130   grad(E)=150.217    E(BOND)=301.680    E(ANGL)=950.124    |
 | E(IMPR)=595.085    E(VDW )=19.390     E(CDIH)=30.045     E(NOE )=35.807     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1811.350        E(kin)=904.266       temperature=1127.751   |
 | Etotal =907.083    grad(E)=101.319    E(BOND)=266.145    E(ANGL)=406.065    |
 | E(IMPR)=160.215    E(VDW )=18.673     E(CDIH)=27.360     E(NOE )=28.625     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1737.633        E(kin)=773.592       temperature=964.781    |
 | Etotal =964.041    grad(E)=101.039    E(BOND)=295.074    E(ANGL)=471.064    |
 | E(IMPR)=127.162    E(VDW )=19.831     E(CDIH)=28.419     E(NOE )=22.490     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1715.128        E(kin)=826.680       temperature=1030.990   |
 | Etotal =888.448    grad(E)=100.578    E(BOND)=293.207    E(ANGL)=406.265    |
 | E(IMPR)=121.844    E(VDW )=20.500     E(CDIH)=26.764     E(NOE )=19.867     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1729.882        E(kin)=828.089       temperature=1032.747   |
 | Etotal =901.793    grad(E)=98.872     E(BOND)=284.654    E(ANGL)=399.646    |
 | E(IMPR)=131.939    E(VDW )=20.553     E(CDIH)=25.082     E(NOE )=39.919     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1746.994        E(kin)=823.240       temperature=1026.700   |
 | Etotal =923.754    grad(E)=99.386     E(BOND)=269.708    E(ANGL)=457.801    |
 | E(IMPR)=123.760    E(VDW )=21.322     E(CDIH)=23.827     E(NOE )=27.336     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1737.669        E(kin)=812.441       temperature=1013.232   |
 | Etotal =925.228    grad(E)=104.089    E(BOND)=317.834    E(ANGL)=413.130    |
 | E(IMPR)=121.331    E(VDW )=21.409     E(CDIH)=37.525     E(NOE )=13.998     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1727.378        E(kin)=794.688       temperature=991.091    |
 | Etotal =932.690    grad(E)=103.282    E(BOND)=294.848    E(ANGL)=403.786    |
 | E(IMPR)=158.399    E(VDW )=23.034     E(CDIH)=35.431     E(NOE )=17.191     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1765.274        E(kin)=836.100       temperature=1042.737   |
 | Etotal =929.174    grad(E)=104.886    E(BOND)=291.607    E(ANGL)=420.560    |
 | E(IMPR)=145.124    E(VDW )=21.975     E(CDIH)=32.945     E(NOE )=16.964     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1732.983        E(kin)=827.196       temperature=1031.633   |
 | Etotal =905.787    grad(E)=101.866    E(BOND)=292.905    E(ANGL)=412.428    |
 | E(IMPR)=132.483    E(VDW )=20.558     E(CDIH)=35.072     E(NOE )=12.340     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1731.030        E(kin)=771.708       temperature=962.432    |
 | Etotal =959.322    grad(E)=104.472    E(BOND)=311.453    E(ANGL)=435.462    |
 | E(IMPR)=143.663    E(VDW )=20.304     E(CDIH)=29.228     E(NOE )=19.212     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1715.200        E(kin)=784.850       temperature=978.822    |
 | Etotal =930.350    grad(E)=105.930    E(BOND)=314.330    E(ANGL)=437.074    |
 | E(IMPR)=109.842    E(VDW )=20.214     E(CDIH)=22.617     E(NOE )=26.273     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1736.469        E(kin)=806.486       temperature=1005.805   |
 | Etotal =929.983    grad(E)=104.485    E(BOND)=305.627    E(ANGL)=404.799    |
 | E(IMPR)=149.854    E(VDW )=20.944     E(CDIH)=28.141     E(NOE )=20.617     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1715.247        E(kin)=771.879       temperature=962.644    |
 | Etotal =943.368    grad(E)=100.237    E(BOND)=307.570    E(ANGL)=444.245    |
 | E(IMPR)=119.136    E(VDW )=20.931     E(CDIH)=37.785     E(NOE )=13.701     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1727.388        E(kin)=784.905       temperature=978.890    |
 | Etotal =942.483    grad(E)=103.148    E(BOND)=338.323    E(ANGL)=412.474    |
 | E(IMPR)=116.701    E(VDW )=19.792     E(CDIH)=37.148     E(NOE )=18.045     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1725.640        E(kin)=825.941       temperature=1030.068   |
 | Etotal =899.699    grad(E)=102.574    E(BOND)=312.214    E(ANGL)=397.972    |
 | E(IMPR)=116.905    E(VDW )=19.637     E(CDIH)=28.799     E(NOE )=24.171     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1731.382        E(kin)=774.249       temperature=965.601    |
 | Etotal =957.133    grad(E)=103.612    E(BOND)=350.987    E(ANGL)=450.456    |
 | E(IMPR)=91.359     E(VDW )=19.239     E(CDIH)=31.713     E(NOE )=13.380     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1723.911        E(kin)=800.002       temperature=997.718    |
 | Etotal =923.909    grad(E)=102.938    E(BOND)=264.888    E(ANGL)=456.748    |
 | E(IMPR)=132.888    E(VDW )=19.694     E(CDIH)=38.933     E(NOE )=10.759     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1722.841        E(kin)=816.224       temperature=1017.949   |
 | Etotal =906.617    grad(E)=99.444     E(BOND)=301.588    E(ANGL)=410.204    |
 | E(IMPR)=116.213    E(VDW )=20.372     E(CDIH)=43.283     E(NOE )=14.957     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1733.626        E(kin)=744.486       temperature=928.482    |
 | Etotal =989.140    grad(E)=107.684    E(BOND)=312.617    E(ANGL)=475.124    |
 | E(IMPR)=119.439    E(VDW )=19.516     E(CDIH)=42.395     E(NOE )=20.049     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1739.439        E(kin)=828.041       temperature=1032.687   |
 | Etotal =911.398    grad(E)=100.388    E(BOND)=301.665    E(ANGL)=426.876    |
 | E(IMPR)=104.534    E(VDW )=18.127     E(CDIH)=38.839     E(NOE )=21.357     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1726.669        E(kin)=798.659       temperature=996.043    |
 | Etotal =928.010    grad(E)=103.394    E(BOND)=302.640    E(ANGL)=442.748    |
 | E(IMPR)=106.777    E(VDW )=16.787     E(CDIH)=41.566     E(NOE )=17.493     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1719.923        E(kin)=761.328       temperature=949.486    |
 | Etotal =958.596    grad(E)=102.160    E(BOND)=290.515    E(ANGL)=479.701    |
 | E(IMPR)=116.210    E(VDW )=16.335     E(CDIH)=35.157     E(NOE )=20.678     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1716.761        E(kin)=802.172       temperature=1000.425   |
 | Etotal =914.589    grad(E)=103.941    E(BOND)=289.848    E(ANGL)=433.643    |
 | E(IMPR)=127.966    E(VDW )=16.535     E(CDIH)=34.665     E(NOE )=11.932     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1731.625        E(kin)=829.448       temperature=1034.442   |
 | Etotal =902.177    grad(E)=101.372    E(BOND)=294.869    E(ANGL)=417.465    |
 | E(IMPR)=116.602    E(VDW )=16.375     E(CDIH)=35.982     E(NOE )=20.883     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1701.514        E(kin)=784.958       temperature=978.956    |
 | Etotal =916.556    grad(E)=96.289     E(BOND)=296.115    E(ANGL)=435.073    |
 | E(IMPR)=120.146    E(VDW )=16.727     E(CDIH)=32.327     E(NOE )=16.169     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1707.547        E(kin)=756.051       temperature=942.905    |
 | Etotal =951.496    grad(E)=102.621    E(BOND)=340.285    E(ANGL)=431.041    |
 | E(IMPR)=119.245    E(VDW )=19.055     E(CDIH)=25.449     E(NOE )=16.421     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1714.537        E(kin)=870.862       temperature=1086.091   |
 | Etotal =843.675    grad(E)=95.609     E(BOND)=297.521    E(ANGL)=394.398    |
 | E(IMPR)=96.523     E(VDW )=19.178     E(CDIH)=20.467     E(NOE )=15.588     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1733.298        E(kin)=797.619       temperature=994.747    |
 | Etotal =935.678    grad(E)=102.213    E(BOND)=354.974    E(ANGL)=407.115    |
 | E(IMPR)=105.807    E(VDW )=18.801     E(CDIH)=21.028     E(NOE )=27.954     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1725.618        E(kin)=787.907       temperature=982.635    |
 | Etotal =937.710    grad(E)=101.459    E(BOND)=340.606    E(ANGL)=407.055    |
 | E(IMPR)=116.599    E(VDW )=18.969     E(CDIH)=27.898     E(NOE )=26.582     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1703.393        E(kin)=829.699       temperature=1034.754   |
 | Etotal =873.695    grad(E)=98.071     E(BOND)=304.769    E(ANGL)=395.179    |
 | E(IMPR)=106.861    E(VDW )=19.743     E(CDIH)=34.027     E(NOE )=13.116     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1711.845        E(kin)=841.360       temperature=1049.298   |
 | Etotal =870.485    grad(E)=96.717     E(BOND)=278.121    E(ANGL)=416.403    |
 | E(IMPR)=109.860    E(VDW )=19.962     E(CDIH)=25.124     E(NOE )=21.015     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1703.096        E(kin)=848.052       temperature=1057.644   |
 | Etotal =855.044    grad(E)=96.425     E(BOND)=277.202    E(ANGL)=407.587    |
 | E(IMPR)=101.947    E(VDW )=19.393     E(CDIH)=26.975     E(NOE )=21.940     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1719.451        E(kin)=816.558       temperature=1018.366   |
 | Etotal =902.893    grad(E)=101.180    E(BOND)=291.685    E(ANGL)=418.296    |
 | E(IMPR)=114.535    E(VDW )=19.489     E(CDIH)=36.163     E(NOE )=22.726     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1712.052        E(kin)=831.271       temperature=1036.716   |
 | Etotal =880.781    grad(E)=97.145     E(BOND)=286.407    E(ANGL)=425.199    |
 | E(IMPR)=100.869    E(VDW )=20.078     E(CDIH)=24.026     E(NOE )=24.202     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1709.302        E(kin)=830.513       temperature=1035.770   |
 | Etotal =878.789    grad(E)=99.657     E(BOND)=313.342    E(ANGL)=381.569    |
 | E(IMPR)=112.377    E(VDW )=20.365     E(CDIH)=31.198     E(NOE )=19.937     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1729.649        E(kin)=783.455       temperature=977.082    |
 | Etotal =946.194    grad(E)=104.203    E(BOND)=333.388    E(ANGL)=445.853    |
 | E(IMPR)=98.524     E(VDW )=18.149     E(CDIH)=34.479     E(NOE )=15.801     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1744.849        E(kin)=759.793       temperature=947.572    |
 | Etotal =985.055    grad(E)=104.565    E(BOND)=365.358    E(ANGL)=440.446    |
 | E(IMPR)=106.272    E(VDW )=16.311     E(CDIH)=30.139     E(NOE )=26.529     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1757.236        E(kin)=790.882       temperature=986.344    |
 | Etotal =966.354    grad(E)=109.222    E(BOND)=300.296    E(ANGL)=458.114    |
 | E(IMPR)=128.541    E(VDW )=16.920     E(CDIH)=38.909     E(NOE )=23.573     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1724.996        E(kin)=766.287       temperature=955.671    |
 | Etotal =958.709    grad(E)=105.687    E(BOND)=310.780    E(ANGL)=428.438    |
 | E(IMPR)=152.187    E(VDW )=16.983     E(CDIH)=34.837     E(NOE )=15.483     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1723.123        E(kin)=794.869       temperature=991.317    |
 | Etotal =928.254    grad(E)=106.079    E(BOND)=285.751    E(ANGL)=450.173    |
 | E(IMPR)=126.903    E(VDW )=15.265     E(CDIH)=35.754     E(NOE )=14.407     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1734.783        E(kin)=823.094       temperature=1026.517   |
 | Etotal =911.689    grad(E)=101.096    E(BOND)=290.000    E(ANGL)=431.176    |
 | E(IMPR)=124.020    E(VDW )=14.590     E(CDIH)=35.179     E(NOE )=16.725     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1717.668        E(kin)=796.224       temperature=993.006    |
 | Etotal =921.445    grad(E)=104.381    E(BOND)=284.887    E(ANGL)=449.231    |
 | E(IMPR)=118.022    E(VDW )=17.250     E(CDIH)=34.215     E(NOE )=17.839     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1714.769        E(kin)=815.839       temperature=1017.469   |
 | Etotal =898.931    grad(E)=100.782    E(BOND)=310.513    E(ANGL)=416.533    |
 | E(IMPR)=103.762    E(VDW )=18.560     E(CDIH)=31.433     E(NOE )=18.130     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1736.116        E(kin)=799.048       temperature=996.528    |
 | Etotal =937.069    grad(E)=102.862    E(BOND)=311.844    E(ANGL)=432.396    |
 | E(IMPR)=118.716    E(VDW )=18.916     E(CDIH)=28.376     E(NOE )=26.821     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1739.714        E(kin)=760.772       temperature=948.792    |
 | Etotal =978.943    grad(E)=106.754    E(BOND)=326.838    E(ANGL)=460.944    |
 | E(IMPR)=121.368    E(VDW )=22.080     E(CDIH)=27.734     E(NOE )=19.979     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1739.454        E(kin)=795.391       temperature=991.968    |
 | Etotal =944.063    grad(E)=105.779    E(BOND)=304.444    E(ANGL)=443.878    |
 | E(IMPR)=114.479    E(VDW )=24.484     E(CDIH)=24.728     E(NOE )=32.049     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1736.292        E(kin)=794.642       temperature=991.034    |
 | Etotal =941.650    grad(E)=100.811    E(BOND)=302.981    E(ANGL)=459.712    |
 | E(IMPR)=102.312    E(VDW )=24.453     E(CDIH)=25.809     E(NOE )=26.383     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1731.539        E(kin)=788.656       temperature=983.569    |
 | Etotal =942.882    grad(E)=100.590    E(BOND)=299.905    E(ANGL)=453.094    |
 | E(IMPR)=114.214    E(VDW )=25.142     E(CDIH)=25.650     E(NOE )=24.877     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1770.375        E(kin)=852.955       temperature=1063.758   |
 | Etotal =917.420    grad(E)=101.828    E(BOND)=297.193    E(ANGL)=427.093    |
 | E(IMPR)=116.195    E(VDW )=26.814     E(CDIH)=27.967     E(NOE )=22.158     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1752.408        E(kin)=802.382       temperature=1000.687   |
 | Etotal =950.026    grad(E)=102.799    E(BOND)=349.073    E(ANGL)=414.305    |
 | E(IMPR)=117.819    E(VDW )=27.093     E(CDIH)=26.652     E(NOE )=15.084     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1737.654        E(kin)=799.588       temperature=997.202    |
 | Etotal =938.066    grad(E)=102.067    E(BOND)=314.799    E(ANGL)=422.126    |
 | E(IMPR)=120.174    E(VDW )=28.821     E(CDIH)=30.537     E(NOE )=21.610     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1732.515        E(kin)=767.792       temperature=957.548    |
 | Etotal =964.723    grad(E)=106.549    E(BOND)=300.407    E(ANGL)=460.509    |
 | E(IMPR)=127.889    E(VDW )=28.658     E(CDIH)=26.100     E(NOE )=21.160     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1765.149        E(kin)=799.048       temperature=996.528    |
 | Etotal =966.101    grad(E)=104.774    E(BOND)=331.983    E(ANGL)=439.214    |
 | E(IMPR)=128.041    E(VDW )=27.389     E(CDIH)=24.818     E(NOE )=14.655     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1750.157        E(kin)=784.861       temperature=978.835    |
 | Etotal =965.296    grad(E)=106.762    E(BOND)=311.098    E(ANGL)=441.243    |
 | E(IMPR)=136.314    E(VDW )=27.478     E(CDIH)=28.073     E(NOE )=21.089     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1741.429        E(kin)=798.204       temperature=995.476    |
 | Etotal =943.224    grad(E)=104.325    E(BOND)=287.960    E(ANGL)=431.239    |
 | E(IMPR)=135.190    E(VDW )=25.678     E(CDIH)=43.312     E(NOE )=19.846     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1748.775        E(kin)=773.925       temperature=965.197    |
 | Etotal =974.850    grad(E)=105.494    E(BOND)=307.716    E(ANGL)=458.069    |
 | E(IMPR)=126.970    E(VDW )=21.929     E(CDIH)=40.403     E(NOE )=19.763     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1757.559        E(kin)=785.582       temperature=979.734    |
 | Etotal =971.978    grad(E)=104.779    E(BOND)=338.070    E(ANGL)=427.519    |
 | E(IMPR)=121.432    E(VDW )=18.073     E(CDIH)=38.017     E(NOE )=28.867     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1734.489        E(kin)=774.774       temperature=966.255    |
 | Etotal =959.716    grad(E)=107.991    E(BOND)=324.800    E(ANGL)=405.974    |
 | E(IMPR)=149.247    E(VDW )=17.332     E(CDIH)=40.067     E(NOE )=22.296     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1725.404        E(kin)=793.413       temperature=989.501    |
 | Etotal =931.991    grad(E)=106.707    E(BOND)=333.970    E(ANGL)=388.433    |
 | E(IMPR)=140.538    E(VDW )=15.933     E(CDIH)=37.253     E(NOE )=15.864     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1743.762        E(kin)=846.125       temperature=1055.240   |
 | Etotal =897.637    grad(E)=104.065    E(BOND)=275.135    E(ANGL)=416.689    |
 | E(IMPR)=125.245    E(VDW )=15.687     E(CDIH)=44.062     E(NOE )=20.819     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1749.651        E(kin)=768.027       temperature=957.841    |
 | Etotal =981.623    grad(E)=106.969    E(BOND)=331.625    E(ANGL)=433.351    |
 | E(IMPR)=130.180    E(VDW )=17.254     E(CDIH)=49.766     E(NOE )=19.447     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1747.337        E(kin)=834.232       temperature=1040.408   |
 | Etotal =913.105    grad(E)=105.594    E(BOND)=291.828    E(ANGL)=409.649    |
 | E(IMPR)=135.626    E(VDW )=15.758     E(CDIH)=43.619     E(NOE )=16.624     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1746.626        E(kin)=739.105       temperature=921.771    |
 | Etotal =1007.521   grad(E)=111.287    E(BOND)=352.888    E(ANGL)=434.226    |
 | E(IMPR)=152.892    E(VDW )=16.437     E(CDIH)=33.336     E(NOE )=17.743     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1715.308        E(kin)=811.952       temperature=1012.621   |
 | Etotal =903.356    grad(E)=105.156    E(BOND)=267.945    E(ANGL)=405.196    |
 | E(IMPR)=150.980    E(VDW )=16.989     E(CDIH)=36.938     E(NOE )=25.308     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1743.321        E(kin)=775.739       temperature=967.459    |
 | Etotal =967.581    grad(E)=112.074    E(BOND)=299.237    E(ANGL)=449.230    |
 | E(IMPR)=141.271    E(VDW )=18.806     E(CDIH)=35.191     E(NOE )=23.846     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1739.635        E(kin)=802.250       temperature=1000.522   |
 | Etotal =937.385    grad(E)=109.421    E(BOND)=324.635    E(ANGL)=388.333    |
 | E(IMPR)=151.084    E(VDW )=18.346     E(CDIH)=33.983     E(NOE )=21.003     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1737.576        E(kin)=868.512       temperature=1083.160   |
 | Etotal =869.064    grad(E)=105.161    E(BOND)=256.868    E(ANGL)=412.595    |
 | E(IMPR)=126.692    E(VDW )=18.476     E(CDIH)=32.309     E(NOE )=22.123     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1718.776        E(kin)=828.342       temperature=1033.063   |
 | Etotal =890.434    grad(E)=99.890     E(BOND)=264.488    E(ANGL)=425.402    |
 | E(IMPR)=127.837    E(VDW )=18.452     E(CDIH)=24.588     E(NOE )=29.666     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1744.506        E(kin)=743.737       temperature=927.548    |
 | Etotal =1000.768   grad(E)=109.170    E(BOND)=366.490    E(ANGL)=474.302    |
 | E(IMPR)=94.760     E(VDW )=19.281     E(CDIH)=30.795     E(NOE )=15.141     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1737.493        E(kin)=825.268       temperature=1029.228   |
 | Etotal =912.226    grad(E)=104.223    E(BOND)=324.046    E(ANGL)=425.538    |
 | E(IMPR)=95.850     E(VDW )=18.846     E(CDIH)=31.829     E(NOE )=16.115     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1706.404        E(kin)=822.893       temperature=1026.267   |
 | Etotal =883.510    grad(E)=101.888    E(BOND)=308.737    E(ANGL)=397.218    |
 | E(IMPR)=112.118    E(VDW )=17.011     E(CDIH)=30.700     E(NOE )=17.726     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1711.077        E(kin)=820.532       temperature=1023.322   |
 | Etotal =890.545    grad(E)=103.742    E(BOND)=288.083    E(ANGL)=421.463    |
 | E(IMPR)=122.233    E(VDW )=14.716     E(CDIH)=27.643     E(NOE )=16.406     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1721.384        E(kin)=754.819       temperature=941.368    |
 | Etotal =966.565    grad(E)=108.873    E(BOND)=340.942    E(ANGL)=441.968    |
 | E(IMPR)=114.118    E(VDW )=14.027     E(CDIH)=34.831     E(NOE )=20.679     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1733.986        E(kin)=850.078       temperature=1060.170   |
 | Etotal =883.909    grad(E)=100.694    E(BOND)=291.664    E(ANGL)=411.537    |
 | E(IMPR)=104.579    E(VDW )=14.198     E(CDIH)=37.955     E(NOE )=23.976     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1716.638        E(kin)=794.993       temperature=991.472    |
 | Etotal =921.645    grad(E)=99.739     E(BOND)=369.363    E(ANGL)=401.712    |
 | E(IMPR)=87.721     E(VDW )=15.003     E(CDIH)=32.943     E(NOE )=14.904     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1737.046        E(kin)=835.102       temperature=1041.493   |
 | Etotal =901.944    grad(E)=103.247    E(BOND)=313.418    E(ANGL)=399.902    |
 | E(IMPR)=116.757    E(VDW )=12.873     E(CDIH)=40.270     E(NOE )=18.725     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1740.651        E(kin)=848.114       temperature=1057.721   |
 | Etotal =892.537    grad(E)=105.007    E(BOND)=325.809    E(ANGL)=393.265    |
 | E(IMPR)=102.006    E(VDW )=12.944     E(CDIH)=29.876     E(NOE )=28.637     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1688.898        E(kin)=805.837       temperature=1004.996   |
 | Etotal =883.061    grad(E)=100.730    E(BOND)=275.210    E(ANGL)=444.287    |
 | E(IMPR)=107.152    E(VDW )=14.985     E(CDIH)=24.420     E(NOE )=17.006     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1710.590        E(kin)=811.469       temperature=1012.020   |
 | Etotal =899.121    grad(E)=102.568    E(BOND)=328.330    E(ANGL)=425.389    |
 | E(IMPR)=82.608     E(VDW )=16.644     E(CDIH)=22.466     E(NOE )=23.684     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1727.498        E(kin)=747.528       temperature=932.276    |
 | Etotal =979.969    grad(E)=109.154    E(BOND)=338.160    E(ANGL)=430.515    |
 | E(IMPR)=147.868    E(VDW )=15.581     E(CDIH)=24.969     E(NOE )=22.876     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1699.430        E(kin)=826.135       temperature=1030.310   |
 | Etotal =873.295    grad(E)=98.027     E(BOND)=309.703    E(ANGL)=407.843    |
 | E(IMPR)=87.460     E(VDW )=15.604     E(CDIH)=27.572     E(NOE )=25.113     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1705.215        E(kin)=810.393       temperature=1010.678   |
 | Etotal =894.822    grad(E)=97.166     E(BOND)=296.818    E(ANGL)=433.846    |
 | E(IMPR)=100.586    E(VDW )=14.798     E(CDIH)=31.842     E(NOE )=16.933     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1721.474        E(kin)=805.996       temperature=1005.193   |
 | Etotal =915.478    grad(E)=101.708    E(BOND)=332.079    E(ANGL)=419.924    |
 | E(IMPR)=101.444    E(VDW )=14.073     E(CDIH)=27.912     E(NOE )=20.046     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1700.006        E(kin)=852.237       temperature=1062.863   |
 | Etotal =847.768    grad(E)=98.886     E(BOND)=295.272    E(ANGL)=396.017    |
 | E(IMPR)=106.543    E(VDW )=12.691     E(CDIH)=22.985     E(NOE )=14.261     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1702.681        E(kin)=805.908       temperature=1005.084   |
 | Etotal =896.773    grad(E)=100.554    E(BOND)=315.759    E(ANGL)=417.173    |
 | E(IMPR)=109.953    E(VDW )=13.192     E(CDIH)=26.775     E(NOE )=13.921     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1712.451        E(kin)=758.037       temperature=945.382    |
 | Etotal =954.413    grad(E)=105.879    E(BOND)=294.550    E(ANGL)=501.740    |
 | E(IMPR)=102.582    E(VDW )=13.510     E(CDIH)=30.751     E(NOE )=11.280     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1708.730        E(kin)=778.862       temperature=971.353    |
 | Etotal =929.868    grad(E)=106.137    E(BOND)=288.922    E(ANGL)=473.337    |
 | E(IMPR)=113.931    E(VDW )=12.589     E(CDIH)=28.118     E(NOE )=12.971     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1697.757        E(kin)=827.836       temperature=1032.431   |
 | Etotal =869.921    grad(E)=99.734     E(BOND)=306.241    E(ANGL)=410.306    |
 | E(IMPR)=91.852     E(VDW )=11.870     E(CDIH)=29.833     E(NOE )=19.820     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1715.005        E(kin)=782.615       temperature=976.034    |
 | Etotal =932.391    grad(E)=102.559    E(BOND)=314.198    E(ANGL)=438.886    |
 | E(IMPR)=106.072    E(VDW )=12.117     E(CDIH)=34.014     E(NOE )=27.104     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1753.549        E(kin)=774.448       temperature=965.848    |
 | Etotal =979.101    grad(E)=107.270    E(BOND)=329.900    E(ANGL)=455.226    |
 | E(IMPR)=126.175    E(VDW )=12.353     E(CDIH)=36.453     E(NOE )=18.993     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1732.722        E(kin)=797.930       temperature=995.135    |
 | Etotal =934.792    grad(E)=103.029    E(BOND)=299.589    E(ANGL)=435.990    |
 | E(IMPR)=125.007    E(VDW )=12.709     E(CDIH)=34.191     E(NOE )=27.306     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1710.028        E(kin)=831.417       temperature=1036.898   |
 | Etotal =878.611    grad(E)=99.030     E(BOND)=291.354    E(ANGL)=439.380    |
 | E(IMPR)=83.662     E(VDW )=13.184     E(CDIH)=35.206     E(NOE )=15.824     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1716.254        E(kin)=825.305       temperature=1029.275   |
 | Etotal =890.949    grad(E)=101.349    E(BOND)=345.212    E(ANGL)=385.697    |
 | E(IMPR)=93.459     E(VDW )=13.894     E(CDIH)=36.815     E(NOE )=15.871     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1725.874        E(kin)=774.408       temperature=965.799    |
 | Etotal =951.465    grad(E)=105.488    E(BOND)=330.638    E(ANGL)=446.558    |
 | E(IMPR)=113.657    E(VDW )=13.992     E(CDIH)=31.711     E(NOE )=14.910     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1716.466        E(kin)=814.606       temperature=1015.932   |
 | Etotal =901.859    grad(E)=100.696    E(BOND)=326.324    E(ANGL)=388.178    |
 | E(IMPR)=132.365    E(VDW )=14.676     E(CDIH)=30.087     E(NOE )=10.230     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1730.196        E(kin)=780.919       temperature=973.919    |
 | Etotal =949.277    grad(E)=103.080    E(BOND)=317.833    E(ANGL)=450.459    |
 | E(IMPR)=113.771    E(VDW )=15.379     E(CDIH)=31.419     E(NOE )=20.417     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1745.781        E(kin)=764.269       temperature=953.154    |
 | Etotal =981.512    grad(E)=107.720    E(BOND)=335.739    E(ANGL)=467.635    |
 | E(IMPR)=110.607    E(VDW )=17.266     E(CDIH)=38.011     E(NOE )=12.254     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1732.947        E(kin)=820.007       temperature=1022.667   |
 | Etotal =912.940    grad(E)=102.358    E(BOND)=287.227    E(ANGL)=434.961    |
 | E(IMPR)=125.013    E(VDW )=17.322     E(CDIH)=29.697     E(NOE )=18.720     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1735.969        E(kin)=801.727       temperature=999.870    |
 | Etotal =934.242    grad(E)=105.322    E(BOND)=323.485    E(ANGL)=439.704    |
 | E(IMPR)=114.046    E(VDW )=17.334     E(CDIH)=28.851     E(NOE )=10.824     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1724.501        E(kin)=785.766       temperature=979.964    |
 | Etotal =938.735    grad(E)=108.312    E(BOND)=315.700    E(ANGL)=437.828    |
 | E(IMPR)=126.254    E(VDW )=18.593     E(CDIH)=26.455     E(NOE )=13.905     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1755.026        E(kin)=788.454       temperature=983.316    |
 | Etotal =966.572    grad(E)=109.532    E(BOND)=289.163    E(ANGL)=454.163    |
 | E(IMPR)=146.296    E(VDW )=19.922     E(CDIH)=27.430     E(NOE )=29.597     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1739.665        E(kin)=728.183       temperature=908.149    |
 | Etotal =1011.483   grad(E)=110.402    E(BOND)=353.438    E(ANGL)=441.905    |
 | E(IMPR)=143.470    E(VDW )=19.672     E(CDIH)=30.632     E(NOE )=22.366     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1757.322        E(kin)=784.298       temperature=978.133    |
 | Etotal =973.024    grad(E)=104.403    E(BOND)=359.281    E(ANGL)=438.182    |
 | E(IMPR)=106.159    E(VDW )=17.873     E(CDIH)=28.551     E(NOE )=22.978     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1727.925        E(kin)=837.328       temperature=1044.269   |
 | Etotal =890.597    grad(E)=98.789     E(BOND)=300.003    E(ANGL)=430.570    |
 | E(IMPR)=88.685     E(VDW )=16.579     E(CDIH)=31.813     E(NOE )=22.947     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1739.445        E(kin)=815.155       temperature=1016.616   |
 | Etotal =924.290    grad(E)=105.930    E(BOND)=332.168    E(ANGL)=394.551    |
 | E(IMPR)=123.571    E(VDW )=15.636     E(CDIH)=30.715     E(NOE )=27.649     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1735.858        E(kin)=819.564       temperature=1022.115   |
 | Etotal =916.294    grad(E)=102.077    E(BOND)=319.181    E(ANGL)=407.777    |
 | E(IMPR)=116.849    E(VDW )=15.505     E(CDIH)=36.912     E(NOE )=20.071     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1741.861        E(kin)=793.645       temperature=989.790    |
 | Etotal =948.216    grad(E)=103.571    E(BOND)=361.576    E(ANGL)=393.142    |
 | E(IMPR)=124.863    E(VDW )=14.794     E(CDIH)=38.885     E(NOE )=14.956     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1740.756        E(kin)=778.690       temperature=971.140    |
 | Etotal =962.065    grad(E)=107.756    E(BOND)=311.673    E(ANGL)=463.482    |
 | E(IMPR)=110.742    E(VDW )=13.932     E(CDIH)=38.881     E(NOE )=23.356     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1730.993        E(kin)=821.510       temperature=1024.541   |
 | Etotal =909.484    grad(E)=103.997    E(BOND)=303.952    E(ANGL)=432.173    |
 | E(IMPR)=108.235    E(VDW )=14.326     E(CDIH)=33.865     E(NOE )=16.932     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1730.883        E(kin)=822.176       temperature=1025.372   |
 | Etotal =908.707    grad(E)=105.220    E(BOND)=287.208    E(ANGL)=427.774    |
 | E(IMPR)=126.638    E(VDW )=14.370     E(CDIH)=31.275     E(NOE )=21.442     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1733.414        E(kin)=775.362       temperature=966.989    |
 | Etotal =958.052    grad(E)=103.423    E(BOND)=339.480    E(ANGL)=464.081    |
 | E(IMPR)=97.816     E(VDW )=14.682     E(CDIH)=26.312     E(NOE )=15.681     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1709.679        E(kin)=794.511       temperature=990.870    |
 | Etotal =915.168    grad(E)=102.611    E(BOND)=301.271    E(ANGL)=458.353    |
 | E(IMPR)=100.534    E(VDW )=14.759     E(CDIH)=27.923     E(NOE )=12.328     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1739.891        E(kin)=812.827       temperature=1013.713   |
 | Etotal =927.063    grad(E)=102.739    E(BOND)=302.415    E(ANGL)=434.618    |
 | E(IMPR)=115.705    E(VDW )=15.724     E(CDIH)=32.366     E(NOE )=26.236     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1721.165        E(kin)=847.509       temperature=1056.967   |
 | Etotal =873.655    grad(E)=98.953     E(BOND)=289.115    E(ANGL)=400.836    |
 | E(IMPR)=125.445    E(VDW )=15.708     E(CDIH)=23.753     E(NOE )=18.798     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1699.206        E(kin)=833.198       temperature=1039.118   |
 | Etotal =866.008    grad(E)=96.547     E(BOND)=329.168    E(ANGL)=386.950    |
 | E(IMPR)=90.698     E(VDW )=17.304     E(CDIH)=25.014     E(NOE )=16.875     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1703.236        E(kin)=837.359       temperature=1044.308   |
 | Etotal =865.877    grad(E)=101.221    E(BOND)=254.622    E(ANGL)=453.473    |
 | E(IMPR)=98.969     E(VDW )=17.395     E(CDIH)=28.409     E(NOE )=13.009     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1715.918        E(kin)=778.070       temperature=970.366    |
 | Etotal =937.848    grad(E)=107.865    E(BOND)=330.312    E(ANGL)=442.826    |
 | E(IMPR)=109.159    E(VDW )=15.940     E(CDIH)=30.171     E(NOE )=9.440      |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1702.210        E(kin)=802.919       temperature=1001.356   |
 | Etotal =899.292    grad(E)=98.937     E(BOND)=310.409    E(ANGL)=421.560    |
 | E(IMPR)=111.177    E(VDW )=15.137     E(CDIH)=33.348     E(NOE )=7.661      |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1721.720        E(kin)=814.408       temperature=1015.685   |
 | Etotal =907.312    grad(E)=103.843    E(BOND)=323.467    E(ANGL)=396.567    |
 | E(IMPR)=127.914    E(VDW )=14.445     E(CDIH)=34.074     E(NOE )=10.846     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1730.401        E(kin)=766.559       temperature=956.010    |
 | Etotal =963.841    grad(E)=104.799    E(BOND)=328.624    E(ANGL)=467.066    |
 | E(IMPR)=105.999    E(VDW )=15.439     E(CDIH)=32.847     E(NOE )=13.867     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1723.795        E(kin)=751.380       temperature=937.079    |
 | Etotal =972.415    grad(E)=108.170    E(BOND)=362.603    E(ANGL)=444.193    |
 | E(IMPR)=102.867    E(VDW )=14.852     E(CDIH)=32.492     E(NOE )=15.409     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1717.034        E(kin)=778.357       temperature=970.723    |
 | Etotal =938.678    grad(E)=102.926    E(BOND)=319.768    E(ANGL)=446.957    |
 | E(IMPR)=114.687    E(VDW )=15.704     E(CDIH)=29.014     E(NOE )=12.547     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1727.635        E(kin)=774.365       temperature=965.746    |
 | Etotal =953.270    grad(E)=107.982    E(BOND)=302.149    E(ANGL)=443.241    |
 | E(IMPR)=136.309    E(VDW )=16.378     E(CDIH)=39.273     E(NOE )=15.920     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1740.108        E(kin)=770.789       temperature=961.286    |
 | Etotal =969.319    grad(E)=108.803    E(BOND)=317.572    E(ANGL)=426.551    |
 | E(IMPR)=161.829    E(VDW )=16.717     E(CDIH)=36.363     E(NOE )=10.287     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1707.706        E(kin)=775.400       temperature=967.036    |
 | Etotal =932.306    grad(E)=103.023    E(BOND)=310.322    E(ANGL)=447.560    |
 | E(IMPR)=113.166    E(VDW )=16.774     E(CDIH)=27.832     E(NOE )=16.652     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1712.709        E(kin)=797.520       temperature=994.623    |
 | Etotal =915.189    grad(E)=102.699    E(BOND)=331.916    E(ANGL)=424.664    |
 | E(IMPR)=98.679     E(VDW )=17.056     E(CDIH)=24.684     E(NOE )=18.190     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1738.667        E(kin)=812.901       temperature=1013.805   |
 | Etotal =925.766    grad(E)=101.075    E(BOND)=336.144    E(ANGL)=409.817    |
 | E(IMPR)=120.748    E(VDW )=17.352     E(CDIH)=26.320     E(NOE )=15.385     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1718.050        E(kin)=803.115       temperature=1001.600   |
 | Etotal =914.936    grad(E)=100.701    E(BOND)=333.503    E(ANGL)=426.487    |
 | E(IMPR)=95.771     E(VDW )=17.282     E(CDIH)=29.777     E(NOE )=12.115     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1723.421        E(kin)=813.457       temperature=1014.499   |
 | Etotal =909.963    grad(E)=103.020    E(BOND)=312.866    E(ANGL)=408.971    |
 | E(IMPR)=112.218    E(VDW )=17.949     E(CDIH)=35.075     E(NOE )=22.884     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1743.335        E(kin)=827.237       temperature=1031.684   |
 | Etotal =916.098    grad(E)=100.948    E(BOND)=297.989    E(ANGL)=410.406    |
 | E(IMPR)=138.939    E(VDW )=17.647     E(CDIH)=35.584     E(NOE )=15.532     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1694.974        E(kin)=807.445       temperature=1007.000   |
 | Etotal =887.529    grad(E)=100.696    E(BOND)=291.172    E(ANGL)=439.019    |
 | E(IMPR)=94.827     E(VDW )=16.561     E(CDIH)=33.272     E(NOE )=12.679     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1716.109        E(kin)=782.286       temperature=975.624    |
 | Etotal =933.822    grad(E)=100.934    E(BOND)=324.485    E(ANGL)=441.795    |
 | E(IMPR)=105.207    E(VDW )=15.848     E(CDIH)=34.152     E(NOE )=12.335     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1725.019        E(kin)=816.450       temperature=1018.232   |
 | Etotal =908.569    grad(E)=101.645    E(BOND)=315.380    E(ANGL)=429.783    |
 | E(IMPR)=107.839    E(VDW )=14.408     E(CDIH)=29.846     E(NOE )=11.314     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2930.678        E(kin)=802.555       temperature=1000.903   |
 | Etotal =2128.123   grad(E)=123.160    E(BOND)=280.732    E(ANGL)=446.157    |
 | E(IMPR)=128.844    E(VDW )=9.055      E(CDIH)=1248.967   E(NOE )=14.367     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1546.722        E(kin)=744.231       temperature=928.164    |
 | Etotal =802.491    grad(E)=83.608     E(BOND)=183.851    E(ANGL)=351.639    |
 | E(IMPR)=120.636    E(VDW )=19.227     E(CDIH)=92.646     E(NOE )=34.492     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977015     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1553.571        E(kin)=744.231       temperature=928.164    |
 | Etotal =809.339    grad(E)=83.610     E(BOND)=183.851    E(ANGL)=351.639    |
 | E(IMPR)=120.636    E(VDW )=26.076     E(CDIH)=92.646     E(NOE )=34.492     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1477.062        E(kin)=727.727       temperature=907.581    |
 | Etotal =749.335    grad(E)=78.020     E(BOND)=189.725    E(ANGL)=347.418    |
 | E(IMPR)=68.446     E(VDW )=11.897     E(CDIH)=18.729     E(NOE )=113.119    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00842     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1480.976        E(kin)=727.727       temperature=907.581    |
 | Etotal =753.249    grad(E)=78.021     E(BOND)=189.725    E(ANGL)=347.418    |
 | E(IMPR)=68.446     E(VDW )=15.811     E(CDIH)=18.729     E(NOE )=113.119    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1449.454        E(kin)=695.057       temperature=866.837    |
 | Etotal =754.397    grad(E)=81.746     E(BOND)=228.913    E(ANGL)=325.684    |
 | E(IMPR)=77.597     E(VDW )=12.689     E(CDIH)=17.072     E(NOE )=92.442     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01981     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1453.409        E(kin)=695.057       temperature=866.837    |
 | Etotal =758.352    grad(E)=81.749     E(BOND)=228.913    E(ANGL)=325.684    |
 | E(IMPR)=77.597     E(VDW )=16.645     E(CDIH)=17.072     E(NOE )=92.442     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1339.778        E(kin)=640.517       temperature=798.817    |
 | Etotal =699.261    grad(E)=74.094     E(BOND)=180.744    E(ANGL)=301.079    |
 | E(IMPR)=84.658     E(VDW )=18.852     E(CDIH)=50.166     E(NOE )=63.762     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.998522     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1346.030        E(kin)=640.517       temperature=798.817    |
 | Etotal =705.513    grad(E)=74.095     E(BOND)=180.744    E(ANGL)=301.079    |
 | E(IMPR)=84.658     E(VDW )=25.105     E(CDIH)=50.166     E(NOE )=63.762     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1340.233        E(kin)=631.535       temperature=787.615    |
 | Etotal =708.698    grad(E)=76.190     E(BOND)=175.422    E(ANGL)=319.536    |
 | E(IMPR)=80.663     E(VDW )=28.362     E(CDIH)=44.829     E(NOE )=59.886     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05015     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1349.378        E(kin)=631.535       temperature=787.615    |
 | Etotal =717.844    grad(E)=76.193     E(BOND)=175.422    E(ANGL)=319.536    |
 | E(IMPR)=80.663     E(VDW )=37.508     E(CDIH)=44.829     E(NOE )=59.886     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1214.490        E(kin)=565.584       temperature=705.365    |
 | Etotal =648.906    grad(E)=75.281     E(BOND)=191.865    E(ANGL)=263.620    |
 | E(IMPR)=66.146     E(VDW )=25.799     E(CDIH)=25.666     E(NOE )=75.811     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00766     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1222.615        E(kin)=565.584       temperature=705.365    |
 | Etotal =657.031    grad(E)=75.289     E(BOND)=191.865    E(ANGL)=263.620    |
 | E(IMPR)=66.146     E(VDW )=33.924     E(CDIH)=25.666     E(NOE )=75.811     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1120.492        E(kin)=504.651       temperature=629.372    |
 | Etotal =615.842    grad(E)=72.360     E(BOND)=180.063    E(ANGL)=241.995    |
 | E(IMPR)=72.019     E(VDW )=34.888     E(CDIH)=23.928     E(NOE )=62.949     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968265     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1131.708        E(kin)=504.651       temperature=629.372    |
 | Etotal =627.058    grad(E)=72.371     E(BOND)=180.063    E(ANGL)=241.995    |
 | E(IMPR)=72.019     E(VDW )=46.105     E(CDIH)=23.928     E(NOE )=62.949     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1048.550        E(kin)=493.031       temperature=614.881    |
 | Etotal =555.519    grad(E)=69.793     E(BOND)=152.711    E(ANGL)=233.013    |
 | E(IMPR)=69.109     E(VDW )=28.146     E(CDIH)=26.763     E(NOE )=45.777     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02480     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1056.168        E(kin)=493.031       temperature=614.881    |
 | Etotal =563.137    grad(E)=69.808     E(BOND)=152.711    E(ANGL)=233.013    |
 | E(IMPR)=69.109     E(VDW )=35.764     E(CDIH)=26.763     E(NOE )=45.777     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=981.763         E(kin)=443.369       temperature=552.945    |
 | Etotal =538.394    grad(E)=64.331     E(BOND)=150.057    E(ANGL)=226.810    |
 | E(IMPR)=60.421     E(VDW )=29.048     E(CDIH)=36.728     E(NOE )=35.330     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00536     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=988.747         E(kin)=443.369       temperature=552.945    |
 | Etotal =545.378    grad(E)=64.333     E(BOND)=150.057    E(ANGL)=226.810    |
 | E(IMPR)=60.421     E(VDW )=36.032     E(CDIH)=36.728     E(NOE )=35.330     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=928.048         E(kin)=390.156       temperature=486.581    |
 | Etotal =537.892    grad(E)=67.516     E(BOND)=154.531    E(ANGL)=205.724    |
 | E(IMPR)=55.374     E(VDW )=34.858     E(CDIH)=29.475     E(NOE )=57.931     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973163     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=936.820         E(kin)=390.156       temperature=486.581    |
 | Etotal =546.663    grad(E)=67.518     E(BOND)=154.531    E(ANGL)=205.724    |
 | E(IMPR)=55.374     E(VDW )=43.629     E(CDIH)=29.475     E(NOE )=57.931     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=845.913         E(kin)=349.302       temperature=435.631    |
 | Etotal =496.611    grad(E)=63.712     E(BOND)=120.117    E(ANGL)=197.648    |
 | E(IMPR)=66.597     E(VDW )=29.081     E(CDIH)=29.822     E(NOE )=53.345     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968068     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=851.701         E(kin)=349.302       temperature=435.631    |
 | Etotal =502.399    grad(E)=63.744     E(BOND)=120.117    E(ANGL)=197.648    |
 | E(IMPR)=66.597     E(VDW )=34.869     E(CDIH)=29.822     E(NOE )=53.345     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=756.547         E(kin)=318.981       temperature=397.815    |
 | Etotal =437.567    grad(E)=61.645     E(BOND)=105.260    E(ANGL)=184.846    |
 | E(IMPR)=48.388     E(VDW )=29.246     E(CDIH)=14.587     E(NOE )=55.239     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994538     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=762.699         E(kin)=318.981       temperature=397.815    |
 | Etotal =443.718    grad(E)=61.680     E(BOND)=105.260    E(ANGL)=184.846    |
 | E(IMPR)=48.388     E(VDW )=35.398     E(CDIH)=14.587     E(NOE )=55.239     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=676.167         E(kin)=273.399       temperature=340.968    |
 | Etotal =402.768    grad(E)=59.584     E(BOND)=111.005    E(ANGL)=162.879    |
 | E(IMPR)=36.705     E(VDW )=25.220     E(CDIH)=11.724     E(NOE )=55.234     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.974195     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=679.608         E(kin)=273.399       temperature=340.968    |
 | Etotal =406.209    grad(E)=59.583     E(BOND)=111.005    E(ANGL)=162.879    |
 | E(IMPR)=36.705     E(VDW )=28.661     E(CDIH)=11.724     E(NOE )=55.234     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=588.169         E(kin)=228.005       temperature=284.356    |
 | Etotal =360.164    grad(E)=54.825     E(BOND)=90.406     E(ANGL)=129.552    |
 | E(IMPR)=39.093     E(VDW )=19.228     E(CDIH)=19.106     E(NOE )=62.778     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.947852     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=590.247         E(kin)=228.005       temperature=284.356    |
 | Etotal =362.242    grad(E)=54.855     E(BOND)=90.406     E(ANGL)=129.552    |
 | E(IMPR)=39.093     E(VDW )=21.306     E(CDIH)=19.106     E(NOE )=62.778     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=509.623         E(kin)=201.995       temperature=251.917    |
 | Etotal =307.627    grad(E)=48.839     E(BOND)=82.438     E(ANGL)=116.005    |
 | E(IMPR)=23.298     E(VDW )=12.551     E(CDIH)=13.589     E(NOE )=59.747     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00767     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=510.214         E(kin)=201.995       temperature=251.917    |
 | Etotal =308.219    grad(E)=48.865     E(BOND)=82.438     E(ANGL)=116.005    |
 | E(IMPR)=23.298     E(VDW )=13.143     E(CDIH)=13.589     E(NOE )=59.747     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=433.071         E(kin)=156.703       temperature=195.431    |
 | Etotal =276.369    grad(E)=46.985     E(BOND)=68.442     E(ANGL)=98.668     |
 | E(IMPR)=29.090     E(VDW )=8.760      E(CDIH)=9.176      E(NOE )=62.234     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977154     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=432.995         E(kin)=156.703       temperature=195.431    |
 | Etotal =276.293    grad(E)=46.978     E(BOND)=68.442     E(ANGL)=98.668     |
 | E(IMPR)=29.090     E(VDW )=8.684      E(CDIH)=9.176      E(NOE )=62.234     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=358.739         E(kin)=115.938       temperature=144.592    |
 | Etotal =242.801    grad(E)=42.868     E(BOND)=46.756     E(ANGL)=91.737     |
 | E(IMPR)=21.583     E(VDW )=8.066      E(CDIH)=12.951     E(NOE )=61.708     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.963947     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=357.274         E(kin)=115.938       temperature=144.592    |
 | Etotal =241.335    grad(E)=42.898     E(BOND)=46.756     E(ANGL)=91.737     |
 | E(IMPR)=21.583     E(VDW )=6.601      E(CDIH)=12.951     E(NOE )=61.708     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=261.634         E(kin)=79.700        temperature=99.398     |
 | Etotal =181.934    grad(E)=33.794     E(BOND)=30.638     E(ANGL)=60.989     |
 | E(IMPR)=14.222     E(VDW )=3.938      E(CDIH)=15.270     E(NOE )=56.877     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993979     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =129.929    grad(E)=2.950      E(BOND)=5.321      E(ANGL)=21.500     |
 | E(IMPR)=4.206      E(VDW )=26.741     E(CDIH)=12.856     E(NOE )=59.305     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.097    grad(E)=2.410      E(BOND)=5.044      E(ANGL)=21.021     |
 | E(IMPR)=3.564      E(VDW )=24.055     E(CDIH)=10.006     E(NOE )=61.406     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.055    grad(E)=1.512      E(BOND)=4.753      E(ANGL)=20.789     |
 | E(IMPR)=3.239      E(VDW )=22.538     E(CDIH)=9.409      E(NOE )=62.327     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.434    grad(E)=1.440      E(BOND)=4.373      E(ANGL)=20.533     |
 | E(IMPR)=3.160      E(VDW )=20.859     E(CDIH)=9.776      E(NOE )=62.732     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.255    grad(E)=1.229      E(BOND)=4.127      E(ANGL)=20.040     |
 | E(IMPR)=3.228      E(VDW )=20.271     E(CDIH)=9.963      E(NOE )=62.626     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.530    grad(E)=0.954      E(BOND)=4.107      E(ANGL)=20.142     |
 | E(IMPR)=3.184      E(VDW )=19.665     E(CDIH)=10.108     E(NOE )=62.325     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.011    grad(E)=0.759      E(BOND)=4.227      E(ANGL)=20.181     |
 | E(IMPR)=3.258      E(VDW )=19.149     E(CDIH)=9.919      E(NOE )=62.277     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.607    grad(E)=0.839      E(BOND)=4.185      E(ANGL)=20.032     |
 | E(IMPR)=3.294      E(VDW )=19.084     E(CDIH)=9.763      E(NOE )=62.249     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.196    grad(E)=0.656      E(BOND)=3.985      E(ANGL)=19.591     |
 | E(IMPR)=3.364      E(VDW )=18.830     E(CDIH)=10.286     E(NOE )=62.140     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.654    grad(E)=0.731      E(BOND)=3.828      E(ANGL)=19.423     |
 | E(IMPR)=3.409      E(VDW )=18.461     E(CDIH)=11.121     E(NOE )=61.411     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.126    grad(E)=0.707      E(BOND)=3.993      E(ANGL)=19.270     |
 | E(IMPR)=3.305      E(VDW )=18.231     E(CDIH)=10.765     E(NOE )=61.562     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.701    grad(E)=0.744      E(BOND)=4.033      E(ANGL)=19.220     |
 | E(IMPR)=3.336      E(VDW )=18.033     E(CDIH)=10.084     E(NOE )=61.994     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.145    grad(E)=0.863      E(BOND)=4.159      E(ANGL)=19.375     |
 | E(IMPR)=3.443      E(VDW )=17.608     E(CDIH)=9.979      E(NOE )=61.582     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.572    grad(E)=0.847      E(BOND)=3.941      E(ANGL)=19.504     |
 | E(IMPR)=3.346      E(VDW )=17.084     E(CDIH)=10.078     E(NOE )=61.619     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0001 -----------------------
 | Etotal =115.095    grad(E)=0.969      E(BOND)=4.019      E(ANGL)=19.170     |
 | E(IMPR)=3.240      E(VDW )=17.143     E(CDIH)=10.513     E(NOE )=61.009     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.501    grad(E)=1.058      E(BOND)=4.258      E(ANGL)=19.051     |
 | E(IMPR)=3.321      E(VDW )=16.833     E(CDIH)=10.973     E(NOE )=60.066     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.146    grad(E)=0.571      E(BOND)=4.358      E(ANGL)=18.930     |
 | E(IMPR)=3.401      E(VDW )=16.594     E(CDIH)=10.740     E(NOE )=60.124     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.892    grad(E)=0.725      E(BOND)=4.134      E(ANGL)=18.841     |
 | E(IMPR)=3.401      E(VDW )=16.699     E(CDIH)=10.456     E(NOE )=60.362     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.672    grad(E)=0.502      E(BOND)=3.872      E(ANGL)=18.749     |
 | E(IMPR)=3.439      E(VDW )=16.832     E(CDIH)=10.431     E(NOE )=60.349     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.439    grad(E)=0.598      E(BOND)=3.738      E(ANGL)=18.896     |
 | E(IMPR)=3.398      E(VDW )=16.889     E(CDIH)=10.332     E(NOE )=60.187     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.090    grad(E)=0.656      E(BOND)=3.807      E(ANGL)=18.979     |
 | E(IMPR)=3.277      E(VDW )=16.753     E(CDIH)=10.163     E(NOE )=60.111     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.776    grad(E)=0.415      E(BOND)=3.843      E(ANGL)=19.003     |
 | E(IMPR)=3.294      E(VDW )=16.450     E(CDIH)=10.224     E(NOE )=59.962     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.596    grad(E)=0.405      E(BOND)=3.841      E(ANGL)=18.665     |
 | E(IMPR)=3.300      E(VDW )=16.460     E(CDIH)=10.502     E(NOE )=59.828     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.467    grad(E)=0.330      E(BOND)=3.666      E(ANGL)=18.585     |
 | E(IMPR)=3.270      E(VDW )=16.610     E(CDIH)=10.686     E(NOE )=59.650     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.334    grad(E)=0.389      E(BOND)=3.681      E(ANGL)=18.685     |
 | E(IMPR)=3.340      E(VDW )=16.775     E(CDIH)=10.753     E(NOE )=59.101     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.214    grad(E)=0.413      E(BOND)=3.723      E(ANGL)=18.682     |
 | E(IMPR)=3.371      E(VDW )=16.710     E(CDIH)=10.702     E(NOE )=59.026     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0001 -----------------------
 | Etotal =112.118    grad(E)=0.323      E(BOND)=3.734      E(ANGL)=18.826     |
 | E(IMPR)=3.388      E(VDW )=16.668     E(CDIH)=10.712     E(NOE )=58.792     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.031    grad(E)=0.315      E(BOND)=3.734      E(ANGL)=18.909     |
 | E(IMPR)=3.329      E(VDW )=16.719     E(CDIH)=10.922     E(NOE )=58.418     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.965    grad(E)=0.281      E(BOND)=3.735      E(ANGL)=18.799     |
 | E(IMPR)=3.276      E(VDW )=16.740     E(CDIH)=11.160     E(NOE )=58.254     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.881    grad(E)=0.388      E(BOND)=3.743      E(ANGL)=18.705     |
 | E(IMPR)=3.340      E(VDW )=16.652     E(CDIH)=11.167     E(NOE )=58.273     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.807    grad(E)=0.268      E(BOND)=3.745      E(ANGL)=18.505     |
 | E(IMPR)=3.293      E(VDW )=16.601     E(CDIH)=11.139     E(NOE )=58.524     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.738    grad(E)=0.281      E(BOND)=3.788      E(ANGL)=18.520     |
 | E(IMPR)=3.308      E(VDW )=16.586     E(CDIH)=11.279     E(NOE )=58.257     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.671    grad(E)=0.283      E(BOND)=3.780      E(ANGL)=18.608     |
 | E(IMPR)=3.285      E(VDW )=16.639     E(CDIH)=11.401     E(NOE )=57.958     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.598    grad(E)=0.428      E(BOND)=3.801      E(ANGL)=18.698     |
 | E(IMPR)=3.228      E(VDW )=16.565     E(CDIH)=11.487     E(NOE )=57.820     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.545    grad(E)=0.231      E(BOND)=3.850      E(ANGL)=18.723     |
 | E(IMPR)=3.231      E(VDW )=16.562     E(CDIH)=11.456     E(NOE )=57.722     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.505    grad(E)=0.212      E(BOND)=3.843      E(ANGL)=18.585     |
 | E(IMPR)=3.250      E(VDW )=16.566     E(CDIH)=11.420     E(NOE )=57.841     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.476    grad(E)=0.158      E(BOND)=3.810      E(ANGL)=18.520     |
 | E(IMPR)=3.254      E(VDW )=16.554     E(CDIH)=11.440     E(NOE )=57.898     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.452    grad(E)=0.177      E(BOND)=3.799      E(ANGL)=18.513     |
 | E(IMPR)=3.242      E(VDW )=16.508     E(CDIH)=11.558     E(NOE )=57.832     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.424    grad(E)=0.187      E(BOND)=3.784      E(ANGL)=18.475     |
 | E(IMPR)=3.245      E(VDW )=16.510     E(CDIH)=11.585     E(NOE )=57.824     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.392    grad(E)=0.166      E(BOND)=3.801      E(ANGL)=18.507     |
 | E(IMPR)=3.210      E(VDW )=16.428     E(CDIH)=11.434     E(NOE )=58.013     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.079 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.079  E(NOE)=  41.474

 NOEPRI: RMS diff. =   0.084,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.084,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.840047E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.161  Energy=    0.011 C=    1.000 Equil=  -70.065 Delta=   -5.904
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.953  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.809
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.796
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.79641     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.373809E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.495
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.494951     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.384
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.383925     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_2.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_2.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  507831743.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.16007     -0.04416     -0.11416
         ang. mom. [amu A/ps]  : -18865.50695 112198.89090 -95392.80206
         kin. ener. [Kcal/mol] :      1.30536
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1616.064        E(kin)=836.536       temperature=1043.282   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2009.433        E(kin)=825.698       temperature=1029.765   |
 | Etotal =1183.735   grad(E)=59.141     E(BOND)=213.431    E(ANGL)=378.899    |
 | E(IMPR)=98.749     E(VDW )=11.225     E(CDIH)=172.827    E(NOE )=308.605    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1874.675        E(kin)=795.523       temperature=992.133    |
 | Etotal =1079.152   grad(E)=58.370     E(BOND)=212.783    E(ANGL)=384.468    |
 | E(IMPR)=100.447    E(VDW )=11.800     E(CDIH)=99.467     E(NOE )=270.186    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1788.747        E(kin)=803.115       temperature=1001.600   |
 | Etotal =985.632    grad(E)=53.837     E(BOND)=179.867    E(ANGL)=396.818    |
 | E(IMPR)=96.434     E(VDW )=14.013     E(CDIH)=81.898     E(NOE )=216.601    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1790.283        E(kin)=824.513       temperature=1028.287   |
 | Etotal =965.770    grad(E)=55.010     E(BOND)=205.835    E(ANGL)=365.483    |
 | E(IMPR)=125.596    E(VDW )=18.164     E(CDIH)=81.077     E(NOE )=169.614    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1711.894        E(kin)=781.142       temperature=974.197    |
 | Etotal =930.752    grad(E)=57.190     E(BOND)=206.766    E(ANGL)=359.496    |
 | E(IMPR)=113.690    E(VDW )=15.699     E(CDIH)=78.442     E(NOE )=156.659    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1701.714        E(kin)=821.718       temperature=1024.801   |
 | Etotal =879.996    grad(E)=52.917     E(BOND)=180.259    E(ANGL)=331.327    |
 | E(IMPR)=105.401    E(VDW )=18.586     E(CDIH)=94.552     E(NOE )=149.871    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1697.467        E(kin)=800.243       temperature=998.019    |
 | Etotal =897.224    grad(E)=53.274     E(BOND)=194.165    E(ANGL)=381.365    |
 | E(IMPR)=75.629     E(VDW )=23.699     E(CDIH)=83.767     E(NOE )=138.598    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1698.024        E(kin)=810.595       temperature=1010.929   |
 | Etotal =887.429    grad(E)=54.731     E(BOND)=206.718    E(ANGL)=376.884    |
 | E(IMPR)=83.121     E(VDW )=24.124     E(CDIH)=81.128     E(NOE )=115.455    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1649.022        E(kin)=787.018       temperature=981.526    |
 | Etotal =862.004    grad(E)=56.214     E(BOND)=193.875    E(ANGL)=383.748    |
 | E(IMPR)=99.946     E(VDW )=27.955     E(CDIH)=68.148     E(NOE )=88.331     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1540.314        E(kin)=786.985       temperature=981.485    |
 | Etotal =753.329    grad(E)=52.498     E(BOND)=170.217    E(ANGL)=377.605    |
 | E(IMPR)=83.618     E(VDW )=29.623     E(CDIH)=63.606     E(NOE )=28.660     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1536.585        E(kin)=809.478       temperature=1009.537   |
 | Etotal =727.107    grad(E)=50.525     E(BOND)=168.654    E(ANGL)=339.275    |
 | E(IMPR)=73.290     E(VDW )=31.614     E(CDIH)=82.621     E(NOE )=31.653     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1578.119        E(kin)=786.928       temperature=981.414    |
 | Etotal =791.191    grad(E)=55.195     E(BOND)=180.964    E(ANGL)=353.478    |
 | E(IMPR)=88.051     E(VDW )=31.382     E(CDIH)=107.559    E(NOE )=29.756     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1607.936        E(kin)=842.401       temperature=1050.596   |
 | Etotal =765.536    grad(E)=54.240     E(BOND)=175.485    E(ANGL)=326.029    |
 | E(IMPR)=93.721     E(VDW )=28.599     E(CDIH)=107.878    E(NOE )=33.823     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1577.503        E(kin)=797.077       temperature=994.071    |
 | Etotal =780.426    grad(E)=54.514     E(BOND)=183.597    E(ANGL)=348.852    |
 | E(IMPR)=106.094    E(VDW )=24.558     E(CDIH)=87.633     E(NOE )=29.691     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1610.385        E(kin)=825.472       temperature=1029.483   |
 | Etotal =784.913    grad(E)=53.292     E(BOND)=188.179    E(ANGL)=378.632    |
 | E(IMPR)=86.555     E(VDW )=22.941     E(CDIH)=77.848     E(NOE )=30.758     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1590.668        E(kin)=797.966       temperature=995.179    |
 | Etotal =792.702    grad(E)=53.752     E(BOND)=182.387    E(ANGL)=369.446    |
 | E(IMPR)=81.962     E(VDW )=22.972     E(CDIH)=80.906     E(NOE )=55.029     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1580.778        E(kin)=813.789       temperature=1014.913   |
 | Etotal =766.989    grad(E)=53.423     E(BOND)=223.792    E(ANGL)=318.087    |
 | E(IMPR)=86.142     E(VDW )=20.473     E(CDIH)=88.793     E(NOE )=29.702     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1577.669        E(kin)=777.980       temperature=970.253    |
 | Etotal =799.689    grad(E)=53.299     E(BOND)=186.927    E(ANGL)=371.121    |
 | E(IMPR)=83.409     E(VDW )=19.307     E(CDIH)=105.280    E(NOE )=33.645     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1611.204        E(kin)=835.767       temperature=1042.322   |
 | Etotal =775.438    grad(E)=52.867     E(BOND)=193.077    E(ANGL)=324.128    |
 | E(IMPR)=102.968    E(VDW )=18.981     E(CDIH)=104.337    E(NOE )=31.947     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1628.836        E(kin)=791.675       temperature=987.333    |
 | Etotal =837.161    grad(E)=53.243     E(BOND)=179.423    E(ANGL)=394.616    |
 | E(IMPR)=79.985     E(VDW )=21.079     E(CDIH)=125.193    E(NOE )=36.864     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1641.888        E(kin)=785.571       temperature=979.721    |
 | Etotal =856.317    grad(E)=57.090     E(BOND)=225.538    E(ANGL)=351.331    |
 | E(IMPR)=89.067     E(VDW )=22.182     E(CDIH)=131.636    E(NOE )=36.563     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1627.515        E(kin)=821.720       temperature=1024.804   |
 | Etotal =805.795    grad(E)=53.091     E(BOND)=188.224    E(ANGL)=359.543    |
 | E(IMPR)=78.575     E(VDW )=22.429     E(CDIH)=117.858    E(NOE )=39.165     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1595.352        E(kin)=790.690       temperature=986.104    |
 | Etotal =804.663    grad(E)=53.481     E(BOND)=195.582    E(ANGL)=381.770    |
 | E(IMPR)=69.285     E(VDW )=20.375     E(CDIH)=112.886    E(NOE )=24.765     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1603.830        E(kin)=787.788       temperature=982.485    |
 | Etotal =816.042    grad(E)=55.676     E(BOND)=209.581    E(ANGL)=362.315    |
 | E(IMPR)=80.162     E(VDW )=17.376     E(CDIH)=114.163    E(NOE )=32.446     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1624.079        E(kin)=829.043       temperature=1033.937   |
 | Etotal =795.036    grad(E)=54.229     E(BOND)=196.118    E(ANGL)=341.100    |
 | E(IMPR)=99.061     E(VDW )=16.726     E(CDIH)=98.889     E(NOE )=43.142     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1656.961        E(kin)=813.385       temperature=1014.409   |
 | Etotal =843.576    grad(E)=54.431     E(BOND)=214.036    E(ANGL)=398.606    |
 | E(IMPR)=92.775     E(VDW )=18.396     E(CDIH)=103.463    E(NOE )=16.300     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1590.305        E(kin)=821.904       temperature=1025.033   |
 | Etotal =768.401    grad(E)=54.539     E(BOND)=199.720    E(ANGL)=331.653    |
 | E(IMPR)=102.644    E(VDW )=20.848     E(CDIH)=91.259     E(NOE )=22.276     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1557.600        E(kin)=852.453       temperature=1063.132   |
 | Etotal =705.147    grad(E)=52.916     E(BOND)=163.895    E(ANGL)=337.039    |
 | E(IMPR)=97.778     E(VDW )=22.605     E(CDIH)=71.549     E(NOE )=12.280     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1534.491        E(kin)=784.104       temperature=977.892    |
 | Etotal =750.387    grad(E)=53.971     E(BOND)=197.287    E(ANGL)=360.489    |
 | E(IMPR)=78.195     E(VDW )=23.518     E(CDIH)=63.073     E(NOE )=27.826     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1563.249        E(kin)=842.582       temperature=1050.822   |
 | Etotal =720.667    grad(E)=54.607     E(BOND)=213.056    E(ANGL)=310.779    |
 | E(IMPR)=91.621     E(VDW )=25.396     E(CDIH)=46.490     E(NOE )=33.325     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1576.936        E(kin)=829.335       temperature=1034.301   |
 | Etotal =747.601    grad(E)=51.888     E(BOND)=177.281    E(ANGL)=333.572    |
 | E(IMPR)=117.975    E(VDW )=29.244     E(CDIH)=41.480     E(NOE )=48.049     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1570.000        E(kin)=766.397       temperature=955.807    |
 | Etotal =803.604    grad(E)=55.871     E(BOND)=224.793    E(ANGL)=358.846    |
 | E(IMPR)=77.921     E(VDW )=34.632     E(CDIH)=67.659     E(NOE )=39.753     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1661.696        E(kin)=789.563       temperature=984.699    |
 | Etotal =872.134    grad(E)=56.969     E(BOND)=208.755    E(ANGL)=384.226    |
 | E(IMPR)=112.931    E(VDW )=36.041     E(CDIH)=61.083     E(NOE )=69.099     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1631.598        E(kin)=842.851       temperature=1051.157   |
 | Etotal =788.747    grad(E)=55.867     E(BOND)=202.414    E(ANGL)=349.185    |
 | E(IMPR)=75.752     E(VDW )=34.394     E(CDIH)=53.117     E(NOE )=73.885     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1628.384        E(kin)=817.707       temperature=1019.798   |
 | Etotal =810.677    grad(E)=55.735     E(BOND)=220.724    E(ANGL)=357.116    |
 | E(IMPR)=94.310     E(VDW )=34.497     E(CDIH)=40.712     E(NOE )=63.318     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1627.249        E(kin)=789.606       temperature=984.753    |
 | Etotal =837.643    grad(E)=55.221     E(BOND)=209.907    E(ANGL)=352.032    |
 | E(IMPR)=110.960    E(VDW )=34.057     E(CDIH)=42.082     E(NOE )=88.605     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1652.747        E(kin)=812.136       temperature=1012.851   |
 | Etotal =840.611    grad(E)=56.858     E(BOND)=236.248    E(ANGL)=349.095    |
 | E(IMPR)=92.957     E(VDW )=34.571     E(CDIH)=60.646     E(NOE )=67.094     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1678.757        E(kin)=776.593       temperature=968.524    |
 | Etotal =902.163    grad(E)=58.785     E(BOND)=231.922    E(ANGL)=405.810    |
 | E(IMPR)=102.253    E(VDW )=36.231     E(CDIH)=48.036     E(NOE )=77.910     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1688.042        E(kin)=838.985       temperature=1046.336   |
 | Etotal =849.058    grad(E)=55.791     E(BOND)=214.296    E(ANGL)=380.684    |
 | E(IMPR)=67.572     E(VDW )=41.271     E(CDIH)=75.203     E(NOE )=70.031     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1691.372        E(kin)=786.719       temperature=981.153    |
 | Etotal =904.653    grad(E)=59.847     E(BOND)=254.065    E(ANGL)=413.027    |
 | E(IMPR)=80.257     E(VDW )=42.614     E(CDIH)=65.192     E(NOE )=49.499     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1644.197        E(kin)=777.934       temperature=970.196    |
 | Etotal =866.264    grad(E)=57.675     E(BOND)=214.875    E(ANGL)=431.027    |
 | E(IMPR)=87.381     E(VDW )=47.671     E(CDIH)=58.631     E(NOE )=26.680     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1638.194        E(kin)=812.835       temperature=1013.723   |
 | Etotal =825.359    grad(E)=57.275     E(BOND)=231.834    E(ANGL)=360.931    |
 | E(IMPR)=102.715    E(VDW )=50.021     E(CDIH)=54.733     E(NOE )=25.125     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1658.542        E(kin)=771.359       temperature=961.996    |
 | Etotal =887.183    grad(E)=59.427     E(BOND)=247.889    E(ANGL)=382.535    |
 | E(IMPR)=118.939    E(VDW )=54.481     E(CDIH)=54.047     E(NOE )=29.293     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1646.959        E(kin)=756.263       temperature=943.169    |
 | Etotal =890.697    grad(E)=59.384     E(BOND)=270.099    E(ANGL)=381.159    |
 | E(IMPR)=88.877     E(VDW )=56.164     E(CDIH)=48.592     E(NOE )=45.806     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1674.970        E(kin)=780.399       temperature=973.270    |
 | Etotal =894.571    grad(E)=58.600     E(BOND)=214.087    E(ANGL)=414.120    |
 | E(IMPR)=98.792     E(VDW )=57.179     E(CDIH)=63.349     E(NOE )=47.045     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1673.797        E(kin)=825.765       temperature=1029.849   |
 | Etotal =848.032    grad(E)=57.279     E(BOND)=194.205    E(ANGL)=406.744    |
 | E(IMPR)=100.424    E(VDW )=54.571     E(CDIH)=65.900     E(NOE )=26.187     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1654.755        E(kin)=782.660       temperature=976.091    |
 | Etotal =872.095    grad(E)=58.930     E(BOND)=230.841    E(ANGL)=420.755    |
 | E(IMPR)=97.142     E(VDW )=50.498     E(CDIH)=46.680     E(NOE )=26.179     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1684.973        E(kin)=866.530       temperature=1080.688   |
 | Etotal =818.443    grad(E)=58.006     E(BOND)=217.384    E(ANGL)=363.010    |
 | E(IMPR)=106.489    E(VDW )=45.468     E(CDIH)=46.848     E(NOE )=39.244     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1650.815        E(kin)=772.868       temperature=963.878    |
 | Etotal =877.948    grad(E)=60.586     E(BOND)=229.460    E(ANGL)=420.779    |
 | E(IMPR)=100.365    E(VDW )=40.492     E(CDIH)=47.594     E(NOE )=39.257     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1656.319        E(kin)=777.287       temperature=969.390    |
 | Etotal =879.032    grad(E)=59.473     E(BOND)=224.283    E(ANGL)=429.183    |
 | E(IMPR)=97.701     E(VDW )=36.304     E(CDIH)=48.673     E(NOE )=42.887     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1653.655        E(kin)=797.513       temperature=994.614    |
 | Etotal =856.142    grad(E)=59.791     E(BOND)=219.462    E(ANGL)=421.657    |
 | E(IMPR)=83.625     E(VDW )=30.591     E(CDIH)=50.884     E(NOE )=49.923     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1632.034        E(kin)=798.353       temperature=995.662    |
 | Etotal =833.681    grad(E)=59.852     E(BOND)=233.640    E(ANGL)=387.429    |
 | E(IMPR)=80.799     E(VDW )=24.357     E(CDIH)=47.580     E(NOE )=59.877     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1614.919        E(kin)=831.894       temperature=1037.492   |
 | Etotal =783.024    grad(E)=56.707     E(BOND)=221.903    E(ANGL)=379.401    |
 | E(IMPR)=67.637     E(VDW )=19.428     E(CDIH)=44.461     E(NOE )=50.194     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1582.676        E(kin)=803.769       temperature=1002.417   |
 | Etotal =778.907    grad(E)=59.388     E(BOND)=223.707    E(ANGL)=371.029    |
 | E(IMPR)=75.865     E(VDW )=17.951     E(CDIH)=34.577     E(NOE )=55.778     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1608.284        E(kin)=798.163       temperature=995.425    |
 | Etotal =810.121    grad(E)=61.051     E(BOND)=233.085    E(ANGL)=375.741    |
 | E(IMPR)=89.331     E(VDW )=19.056     E(CDIH)=31.014     E(NOE )=61.893     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1633.989        E(kin)=775.601       temperature=967.286    |
 | Etotal =858.388    grad(E)=61.562     E(BOND)=243.489    E(ANGL)=380.773    |
 | E(IMPR)=98.816     E(VDW )=22.223     E(CDIH)=35.951     E(NOE )=77.136     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1636.825        E(kin)=805.051       temperature=1004.015   |
 | Etotal =831.774    grad(E)=60.510     E(BOND)=254.428    E(ANGL)=361.981    |
 | E(IMPR)=81.125     E(VDW )=22.713     E(CDIH)=38.941     E(NOE )=72.586     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1648.616        E(kin)=809.943       temperature=1010.116   |
 | Etotal =838.673    grad(E)=58.164     E(BOND)=202.331    E(ANGL)=411.182    |
 | E(IMPR)=85.008     E(VDW )=20.882     E(CDIH)=37.548     E(NOE )=81.722     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1650.470        E(kin)=799.698       temperature=997.339    |
 | Etotal =850.772    grad(E)=62.942     E(BOND)=246.592    E(ANGL)=384.835    |
 | E(IMPR)=84.665     E(VDW )=21.968     E(CDIH)=41.332     E(NOE )=71.381     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1619.195        E(kin)=808.331       temperature=1008.106   |
 | Etotal =810.864    grad(E)=58.598     E(BOND)=222.541    E(ANGL)=367.030    |
 | E(IMPR)=87.092     E(VDW )=20.288     E(CDIH)=36.653     E(NOE )=77.259     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1614.362        E(kin)=824.638       temperature=1028.444   |
 | Etotal =789.723    grad(E)=61.230     E(BOND)=240.977    E(ANGL)=358.139    |
 | E(IMPR)=71.744     E(VDW )=17.542     E(CDIH)=30.765     E(NOE )=70.555     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1607.291        E(kin)=791.968       temperature=987.698    |
 | Etotal =815.323    grad(E)=61.052     E(BOND)=271.902    E(ANGL)=341.535    |
 | E(IMPR)=82.304     E(VDW )=15.837     E(CDIH)=36.890     E(NOE )=66.854     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1638.730        E(kin)=816.747       temperature=1018.602   |
 | Etotal =821.983    grad(E)=61.029     E(BOND)=233.302    E(ANGL)=360.087    |
 | E(IMPR)=81.638     E(VDW )=15.322     E(CDIH)=35.603     E(NOE )=96.032     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1646.244        E(kin)=786.035       temperature=980.300    |
 | Etotal =860.209    grad(E)=63.199     E(BOND)=255.445    E(ANGL)=392.866    |
 | E(IMPR)=77.796     E(VDW )=14.477     E(CDIH)=37.041     E(NOE )=82.585     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1636.425        E(kin)=772.410       temperature=963.308    |
 | Etotal =864.015    grad(E)=63.767     E(BOND)=261.785    E(ANGL)=380.801    |
 | E(IMPR)=80.991     E(VDW )=14.506     E(CDIH)=41.469     E(NOE )=84.462     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1675.854        E(kin)=757.511       temperature=944.726    |
 | Etotal =918.343    grad(E)=61.907     E(BOND)=250.470    E(ANGL)=435.795    |
 | E(IMPR)=101.160    E(VDW )=15.903     E(CDIH)=44.678     E(NOE )=70.336     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1655.527        E(kin)=760.775       temperature=948.796    |
 | Etotal =894.752    grad(E)=62.022     E(BOND)=235.236    E(ANGL)=429.168    |
 | E(IMPR)=79.521     E(VDW )=16.521     E(CDIH)=60.983     E(NOE )=73.324     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1658.341        E(kin)=837.249       temperature=1044.171   |
 | Etotal =821.091    grad(E)=58.725     E(BOND)=237.808    E(ANGL)=351.727    |
 | E(IMPR)=90.703     E(VDW )=16.695     E(CDIH)=39.811     E(NOE )=84.347     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1663.191        E(kin)=795.217       temperature=991.751    |
 | Etotal =867.974    grad(E)=62.249     E(BOND)=258.598    E(ANGL)=393.158    |
 | E(IMPR)=77.433     E(VDW )=18.752     E(CDIH)=32.022     E(NOE )=88.011     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1653.337        E(kin)=754.133       temperature=940.513    |
 | Etotal =899.204    grad(E)=65.524     E(BOND)=257.732    E(ANGL)=378.261    |
 | E(IMPR)=90.360     E(VDW )=18.851     E(CDIH)=39.084     E(NOE )=114.917    |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1684.808        E(kin)=811.166       temperature=1011.641   |
 | Etotal =873.642    grad(E)=63.676     E(BOND)=257.465    E(ANGL)=354.778    |
 | E(IMPR)=93.656     E(VDW )=22.437     E(CDIH)=33.630     E(NOE )=111.677    |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1644.751        E(kin)=860.255       temperature=1072.863   |
 | Etotal =784.496    grad(E)=57.613     E(BOND)=241.600    E(ANGL)=325.594    |
 | E(IMPR)=70.868     E(VDW )=24.272     E(CDIH)=32.121     E(NOE )=90.041     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1675.633        E(kin)=806.480       temperature=1005.798   |
 | Etotal =869.153    grad(E)=62.313     E(BOND)=239.773    E(ANGL)=393.180    |
 | E(IMPR)=97.263     E(VDW )=25.089     E(CDIH)=26.163     E(NOE )=87.685     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1661.467        E(kin)=806.922       temperature=1006.348   |
 | Etotal =854.546    grad(E)=63.523     E(BOND)=249.111    E(ANGL)=382.552    |
 | E(IMPR)=73.322     E(VDW )=26.568     E(CDIH)=32.588     E(NOE )=90.405     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1630.982        E(kin)=774.542       temperature=965.966    |
 | Etotal =856.440    grad(E)=64.865     E(BOND)=244.602    E(ANGL)=396.211    |
 | E(IMPR)=90.623     E(VDW )=26.151     E(CDIH)=25.308     E(NOE )=73.544     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1622.956        E(kin)=827.047       temperature=1031.447   |
 | Etotal =795.910    grad(E)=62.045     E(BOND)=283.812    E(ANGL)=333.516    |
 | E(IMPR)=63.684     E(VDW )=27.116     E(CDIH)=19.725     E(NOE )=68.057     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1580.531        E(kin)=756.315       temperature=943.234    |
 | Etotal =824.216    grad(E)=61.248     E(BOND)=241.227    E(ANGL)=390.396    |
 | E(IMPR)=66.668     E(VDW )=27.005     E(CDIH)=30.110     E(NOE )=68.811     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1648.101        E(kin)=828.581       temperature=1033.360   |
 | Etotal =819.520    grad(E)=60.309     E(BOND)=242.548    E(ANGL)=365.814    |
 | E(IMPR)=86.742     E(VDW )=27.629     E(CDIH)=31.565     E(NOE )=65.222     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1643.999        E(kin)=819.161       temperature=1021.613   |
 | Etotal =824.838    grad(E)=63.690     E(BOND)=232.548    E(ANGL)=381.958    |
 | E(IMPR)=73.775     E(VDW )=30.244     E(CDIH)=32.517     E(NOE )=73.795     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1645.660        E(kin)=781.725       temperature=974.924    |
 | Etotal =863.935    grad(E)=63.460     E(BOND)=244.233    E(ANGL)=422.886    |
 | E(IMPR)=61.917     E(VDW )=32.954     E(CDIH)=39.065     E(NOE )=62.880     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1650.785        E(kin)=814.009       temperature=1015.187   |
 | Etotal =836.776    grad(E)=63.354     E(BOND)=257.296    E(ANGL)=397.007    |
 | E(IMPR)=66.462     E(VDW )=34.431     E(CDIH)=31.298     E(NOE )=50.282     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1655.846        E(kin)=806.094       temperature=1005.316   |
 | Etotal =849.752    grad(E)=63.516     E(BOND)=250.472    E(ANGL)=386.360    |
 | E(IMPR)=87.887     E(VDW )=37.439     E(CDIH)=30.008     E(NOE )=57.586     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1649.344        E(kin)=823.127       temperature=1026.559   |
 | Etotal =826.217    grad(E)=63.361     E(BOND)=264.518    E(ANGL)=363.685    |
 | E(IMPR)=80.670     E(VDW )=37.684     E(CDIH)=29.030     E(NOE )=50.629     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1631.293        E(kin)=768.627       temperature=958.589    |
 | Etotal =862.665    grad(E)=66.833     E(BOND)=277.925    E(ANGL)=377.327    |
 | E(IMPR)=83.577     E(VDW )=36.085     E(CDIH)=18.558     E(NOE )=69.193     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1633.653        E(kin)=742.696       temperature=926.249    |
 | Etotal =890.957    grad(E)=63.072     E(BOND)=249.784    E(ANGL)=425.465    |
 | E(IMPR)=94.981     E(VDW )=33.682     E(CDIH)=23.127     E(NOE )=63.918     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1653.380        E(kin)=813.684       temperature=1014.781   |
 | Etotal =839.696    grad(E)=62.865     E(BOND)=244.921    E(ANGL)=392.708    |
 | E(IMPR)=79.932     E(VDW )=35.565     E(CDIH)=33.202     E(NOE )=53.369     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1669.292        E(kin)=775.916       temperature=967.680    |
 | Etotal =893.375    grad(E)=64.486     E(BOND)=288.939    E(ANGL)=389.735    |
 | E(IMPR)=77.730     E(VDW )=34.068     E(CDIH)=33.324     E(NOE )=69.579     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1672.198        E(kin)=852.515       temperature=1063.210   |
 | Etotal =819.683    grad(E)=60.265     E(BOND)=234.052    E(ANGL)=373.090    |
 | E(IMPR)=85.120     E(VDW )=33.213     E(CDIH)=31.395     E(NOE )=62.813     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1681.458        E(kin)=769.370       temperature=959.516    |
 | Etotal =912.087    grad(E)=66.815     E(BOND)=265.139    E(ANGL)=432.154    |
 | E(IMPR)=82.426     E(VDW )=31.272     E(CDIH)=35.616     E(NOE )=65.480     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1669.608        E(kin)=790.816       temperature=986.262    |
 | Etotal =878.792    grad(E)=66.319     E(BOND)=309.770    E(ANGL)=368.162    |
 | E(IMPR)=88.114     E(VDW )=30.539     E(CDIH)=23.862     E(NOE )=58.344     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1630.116        E(kin)=793.504       temperature=989.614    |
 | Etotal =836.612    grad(E)=64.930     E(BOND)=278.681    E(ANGL)=370.168    |
 | E(IMPR)=76.419     E(VDW )=31.194     E(CDIH)=22.474     E(NOE )=57.677     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1661.741        E(kin)=784.772       temperature=978.724    |
 | Etotal =876.970    grad(E)=64.733     E(BOND)=273.172    E(ANGL)=413.580    |
 | E(IMPR)=83.181     E(VDW )=33.748     E(CDIH)=25.395     E(NOE )=47.895     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1669.463        E(kin)=821.012       temperature=1023.920   |
 | Etotal =848.452    grad(E)=66.021     E(BOND)=264.588    E(ANGL)=391.902    |
 | E(IMPR)=69.162     E(VDW )=32.846     E(CDIH)=37.895     E(NOE )=52.059     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1647.878        E(kin)=793.084       temperature=989.091    |
 | Etotal =854.794    grad(E)=64.095     E(BOND)=266.762    E(ANGL)=377.704    |
 | E(IMPR)=79.878     E(VDW )=32.084     E(CDIH)=45.254     E(NOE )=53.112     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1646.241        E(kin)=804.954       temperature=1003.894   |
 | Etotal =841.286    grad(E)=62.998     E(BOND)=242.305    E(ANGL)=414.805    |
 | E(IMPR)=59.133     E(VDW )=30.341     E(CDIH)=37.046     E(NOE )=57.656     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1652.861        E(kin)=800.514       temperature=998.357    |
 | Etotal =852.347    grad(E)=65.646     E(BOND)=305.144    E(ANGL)=365.309    |
 | E(IMPR)=63.642     E(VDW )=29.449     E(CDIH)=30.594     E(NOE )=58.209     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1661.118        E(kin)=833.863       temperature=1039.947   |
 | Etotal =827.255    grad(E)=63.690     E(BOND)=242.079    E(ANGL)=379.962    |
 | E(IMPR)=91.311     E(VDW )=30.786     E(CDIH)=28.710     E(NOE )=54.407     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1651.071        E(kin)=855.658       temperature=1067.129   |
 | Etotal =795.413    grad(E)=61.847     E(BOND)=242.473    E(ANGL)=350.424    |
 | E(IMPR)=87.434     E(VDW )=28.675     E(CDIH)=28.836     E(NOE )=57.572     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1642.252        E(kin)=796.081       temperature=992.829    |
 | Etotal =846.171    grad(E)=63.832     E(BOND)=275.439    E(ANGL)=386.279    |
 | E(IMPR)=77.618     E(VDW )=29.397     E(CDIH)=22.464     E(NOE )=54.973     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1629.929        E(kin)=769.975       temperature=960.270    |
 | Etotal =859.954    grad(E)=64.934     E(BOND)=263.769    E(ANGL)=403.975    |
 | E(IMPR)=77.282     E(VDW )=27.634     E(CDIH)=23.637     E(NOE )=63.657     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1628.099        E(kin)=797.845       temperature=995.029    |
 | Etotal =830.253    grad(E)=63.087     E(BOND)=248.874    E(ANGL)=389.117    |
 | E(IMPR)=82.489     E(VDW )=28.926     E(CDIH)=21.722     E(NOE )=59.125     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1621.824        E(kin)=799.025       temperature=996.500    |
 | Etotal =822.800    grad(E)=63.480     E(BOND)=257.853    E(ANGL)=393.617    |
 | E(IMPR)=58.478     E(VDW )=28.876     E(CDIH)=25.880     E(NOE )=58.095     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1634.416        E(kin)=785.527       temperature=979.666    |
 | Etotal =848.889    grad(E)=67.203     E(BOND)=253.033    E(ANGL)=405.780    |
 | E(IMPR)=72.346     E(VDW )=32.494     E(CDIH)=21.607     E(NOE )=63.629     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1678.309        E(kin)=826.128       temperature=1030.301   |
 | Etotal =852.182    grad(E)=66.040     E(BOND)=276.881    E(ANGL)=378.237    |
 | E(IMPR)=79.025     E(VDW )=33.017     E(CDIH)=25.520     E(NOE )=59.502     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1655.510        E(kin)=814.882       temperature=1016.276   |
 | Etotal =840.628    grad(E)=65.147     E(BOND)=254.591    E(ANGL)=359.527    |
 | E(IMPR)=106.989    E(VDW )=34.407     E(CDIH)=29.063     E(NOE )=56.051     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1679.663        E(kin)=740.351       temperature=923.325    |
 | Etotal =939.312    grad(E)=66.424     E(BOND)=262.350    E(ANGL)=459.371    |
 | E(IMPR)=115.816    E(VDW )=34.632     E(CDIH)=15.431     E(NOE )=51.712     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1666.446        E(kin)=811.794       temperature=1012.424   |
 | Etotal =854.652    grad(E)=65.316     E(BOND)=258.764    E(ANGL)=417.833    |
 | E(IMPR)=75.765     E(VDW )=33.059     E(CDIH)=25.055     E(NOE )=44.176     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1647.411        E(kin)=767.270       temperature=956.896    |
 | Etotal =880.141    grad(E)=67.710     E(BOND)=301.284    E(ANGL)=408.319    |
 | E(IMPR)=64.647     E(VDW )=31.915     E(CDIH)=28.989     E(NOE )=44.987     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1621.734        E(kin)=809.138       temperature=1009.113   |
 | Etotal =812.596    grad(E)=65.145     E(BOND)=243.606    E(ANGL)=400.108    |
 | E(IMPR)=81.953     E(VDW )=28.956     E(CDIH)=37.670     E(NOE )=20.302     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1635.920        E(kin)=785.109       temperature=979.145    |
 | Etotal =850.811    grad(E)=66.309     E(BOND)=287.446    E(ANGL)=389.184    |
 | E(IMPR)=80.557     E(VDW )=25.677     E(CDIH)=42.315     E(NOE )=25.632     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1645.088        E(kin)=805.574       temperature=1004.667   |
 | Etotal =839.514    grad(E)=67.536     E(BOND)=261.203    E(ANGL)=410.605    |
 | E(IMPR)=90.497     E(VDW )=24.713     E(CDIH)=25.427     E(NOE )=27.069     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1621.322        E(kin)=839.387       temperature=1046.838   |
 | Etotal =781.935    grad(E)=61.881     E(BOND)=232.009    E(ANGL)=380.598    |
 | E(IMPR)=72.354     E(VDW )=23.305     E(CDIH)=33.132     E(NOE )=40.536     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1641.089        E(kin)=823.741       temperature=1027.325   |
 | Etotal =817.348    grad(E)=64.990     E(BOND)=264.795    E(ANGL)=386.689    |
 | E(IMPR)=72.133     E(VDW )=23.499     E(CDIH)=41.683     E(NOE )=28.549     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1641.223        E(kin)=806.581       temperature=1005.923   |
 | Etotal =834.642    grad(E)=63.338     E(BOND)=269.650    E(ANGL)=372.517    |
 | E(IMPR)=106.342    E(VDW )=23.140     E(CDIH)=38.251     E(NOE )=24.741     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1616.562        E(kin)=785.670       temperature=979.844    |
 | Etotal =830.892    grad(E)=65.028     E(BOND)=269.651    E(ANGL)=394.320    |
 | E(IMPR)=72.569     E(VDW )=20.179     E(CDIH)=41.785     E(NOE )=32.388     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1619.056        E(kin)=843.849       temperature=1052.402   |
 | Etotal =775.207    grad(E)=62.965     E(BOND)=231.903    E(ANGL)=359.293    |
 | E(IMPR)=94.232     E(VDW )=18.338     E(CDIH)=41.617     E(NOE )=29.823     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1600.914        E(kin)=790.235       temperature=985.537    |
 | Etotal =810.680    grad(E)=66.285     E(BOND)=242.840    E(ANGL)=395.443    |
 | E(IMPR)=86.466     E(VDW )=18.702     E(CDIH)=32.278     E(NOE )=34.951     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1592.456        E(kin)=824.799       temperature=1028.643   |
 | Etotal =767.657    grad(E)=61.978     E(BOND)=263.958    E(ANGL)=368.181    |
 | E(IMPR)=65.097     E(VDW )=21.225     E(CDIH)=25.831     E(NOE )=23.366     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1641.714        E(kin)=771.788       temperature=962.532    |
 | Etotal =869.925    grad(E)=64.829     E(BOND)=259.045    E(ANGL)=424.550    |
 | E(IMPR)=79.637     E(VDW )=22.999     E(CDIH)=30.078     E(NOE )=53.616     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1632.258        E(kin)=862.141       temperature=1075.215   |
 | Etotal =770.116    grad(E)=64.204     E(BOND)=242.697    E(ANGL)=361.710    |
 | E(IMPR)=66.792     E(VDW )=25.422     E(CDIH)=37.239     E(NOE )=36.257     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1609.182        E(kin)=808.221       temperature=1007.969   |
 | Etotal =800.961    grad(E)=65.082     E(BOND)=267.252    E(ANGL)=376.251    |
 | E(IMPR)=86.897     E(VDW )=24.847     E(CDIH)=30.926     E(NOE )=14.788     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1594.062        E(kin)=774.447       temperature=965.847    |
 | Etotal =819.615    grad(E)=66.728     E(BOND)=261.745    E(ANGL)=414.842    |
 | E(IMPR)=67.089     E(VDW )=27.187     E(CDIH)=35.299     E(NOE )=13.453     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1592.937        E(kin)=776.250       temperature=968.096    |
 | Etotal =816.687    grad(E)=65.693     E(BOND)=279.272    E(ANGL)=389.049    |
 | E(IMPR)=62.321     E(VDW )=27.875     E(CDIH)=48.576     E(NOE )=9.594      |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1590.373        E(kin)=846.321       temperature=1055.485   |
 | Etotal =744.052    grad(E)=62.147     E(BOND)=249.240    E(ANGL)=347.887    |
 | E(IMPR)=59.008     E(VDW )=32.289     E(CDIH)=45.064     E(NOE )=10.564     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1591.453        E(kin)=805.687       temperature=1004.808   |
 | Etotal =785.767    grad(E)=63.680     E(BOND)=262.224    E(ANGL)=361.161    |
 | E(IMPR)=81.878     E(VDW )=36.321     E(CDIH)=26.957     E(NOE )=17.226     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1619.857        E(kin)=782.496       temperature=975.886    |
 | Etotal =837.361    grad(E)=66.186     E(BOND)=240.579    E(ANGL)=425.487    |
 | E(IMPR)=73.054     E(VDW )=37.605     E(CDIH)=35.504     E(NOE )=25.132     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1614.892        E(kin)=797.951       temperature=995.160    |
 | Etotal =816.941    grad(E)=67.639     E(BOND)=261.459    E(ANGL)=373.456    |
 | E(IMPR)=92.206     E(VDW )=36.152     E(CDIH)=33.122     E(NOE )=20.547     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1616.928        E(kin)=772.376       temperature=963.265    |
 | Etotal =844.552    grad(E)=67.132     E(BOND)=278.617    E(ANGL)=379.865    |
 | E(IMPR)=84.168     E(VDW )=36.296     E(CDIH)=33.576     E(NOE )=32.030     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1614.581        E(kin)=830.018       temperature=1035.153   |
 | Etotal =784.563    grad(E)=63.687     E(BOND)=224.910    E(ANGL)=381.099    |
 | E(IMPR)=101.837    E(VDW )=34.330     E(CDIH)=33.184     E(NOE )=9.203      |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1607.747        E(kin)=812.385       temperature=1013.162   |
 | Etotal =795.362    grad(E)=64.435     E(BOND)=260.906    E(ANGL)=362.888    |
 | E(IMPR)=90.025     E(VDW )=32.779     E(CDIH)=28.032     E(NOE )=20.730     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1614.010        E(kin)=768.461       temperature=958.382    |
 | Etotal =845.549    grad(E)=64.534     E(BOND)=252.860    E(ANGL)=387.946    |
 | E(IMPR)=112.129    E(VDW )=31.787     E(CDIH)=35.073     E(NOE )=25.754     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1608.455        E(kin)=808.421       temperature=1008.218   |
 | Etotal =800.034    grad(E)=65.005     E(BOND)=255.800    E(ANGL)=379.145    |
 | E(IMPR)=83.402     E(VDW )=32.233     E(CDIH)=37.542     E(NOE )=11.912     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1661.030        E(kin)=764.528       temperature=953.477    |
 | Etotal =896.501    grad(E)=67.419     E(BOND)=278.499    E(ANGL)=443.449    |
 | E(IMPR)=91.838     E(VDW )=32.345     E(CDIH)=31.590     E(NOE )=18.780     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1626.317        E(kin)=797.931       temperature=995.135    |
 | Etotal =828.386    grad(E)=63.893     E(BOND)=255.678    E(ANGL)=408.944    |
 | E(IMPR)=65.893     E(VDW )=33.331     E(CDIH)=34.375     E(NOE )=30.165     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1619.478        E(kin)=779.511       temperature=972.163    |
 | Etotal =839.967    grad(E)=63.746     E(BOND)=257.451    E(ANGL)=384.867    |
 | E(IMPR)=103.418    E(VDW )=36.295     E(CDIH)=31.961     E(NOE )=25.976     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1626.761        E(kin)=792.244       temperature=988.043    |
 | Etotal =834.516    grad(E)=64.894     E(BOND)=267.913    E(ANGL)=397.670    |
 | E(IMPR)=83.603     E(VDW )=35.010     E(CDIH)=28.152     E(NOE )=22.168     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1608.524        E(kin)=781.010       temperature=974.032    |
 | Etotal =827.514    grad(E)=64.611     E(BOND)=258.881    E(ANGL)=413.505    |
 | E(IMPR)=73.492     E(VDW )=34.710     E(CDIH)=23.662     E(NOE )=23.264     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1626.898        E(kin)=781.204       temperature=974.274    |
 | Etotal =845.694    grad(E)=65.913     E(BOND)=257.723    E(ANGL)=410.886    |
 | E(IMPR)=94.664     E(VDW )=33.159     E(CDIH)=27.453     E(NOE )=21.809     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1615.059        E(kin)=769.213       temperature=959.320    |
 | Etotal =845.846    grad(E)=65.401     E(BOND)=270.918    E(ANGL)=409.863    |
 | E(IMPR)=73.018     E(VDW )=33.627     E(CDIH)=45.852     E(NOE )=12.568     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1606.182        E(kin)=777.713       temperature=969.921    |
 | Etotal =828.469    grad(E)=64.572     E(BOND)=284.937    E(ANGL)=364.401    |
 | E(IMPR)=87.626     E(VDW )=36.146     E(CDIH)=39.902     E(NOE )=15.456     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1632.042        E(kin)=785.954       temperature=980.199    |
 | Etotal =846.088    grad(E)=62.815     E(BOND)=265.906    E(ANGL)=394.534    |
 | E(IMPR)=91.854     E(VDW )=36.991     E(CDIH)=31.666     E(NOE )=25.137     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1635.848        E(kin)=859.135       temperature=1071.466   |
 | Etotal =776.713    grad(E)=62.196     E(BOND)=254.390    E(ANGL)=351.087    |
 | E(IMPR)=88.867     E(VDW )=36.420     E(CDIH)=26.371     E(NOE )=19.578     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1636.204        E(kin)=809.307       temperature=1009.323   |
 | Etotal =826.897    grad(E)=65.252     E(BOND)=276.587    E(ANGL)=373.330    |
 | E(IMPR)=82.275     E(VDW )=34.937     E(CDIH)=35.991     E(NOE )=23.777     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1610.374        E(kin)=797.022       temperature=994.001    |
 | Etotal =813.353    grad(E)=62.228     E(BOND)=222.913    E(ANGL)=416.883    |
 | E(IMPR)=75.562     E(VDW )=32.957     E(CDIH)=27.160     E(NOE )=37.877     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1622.141        E(kin)=813.142       temperature=1014.105   |
 | Etotal =808.999    grad(E)=63.611     E(BOND)=239.035    E(ANGL)=412.237    |
 | E(IMPR)=66.809     E(VDW )=33.572     E(CDIH)=29.904     E(NOE )=27.441     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1621.605        E(kin)=809.792       temperature=1009.928   |
 | Etotal =811.813    grad(E)=63.796     E(BOND)=264.115    E(ANGL)=382.534    |
 | E(IMPR)=77.331     E(VDW )=34.361     E(CDIH)=34.537     E(NOE )=18.935     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1607.287        E(kin)=772.135       temperature=962.964    |
 | Etotal =835.152    grad(E)=65.766     E(BOND)=249.710    E(ANGL)=414.339    |
 | E(IMPR)=76.412     E(VDW )=33.670     E(CDIH)=41.508     E(NOE )=19.513     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1625.193        E(kin)=792.429       temperature=988.274    |
 | Etotal =832.764    grad(E)=66.339     E(BOND)=285.147    E(ANGL)=375.296    |
 | E(IMPR)=76.168     E(VDW )=32.468     E(CDIH)=29.811     E(NOE )=33.874     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1620.080        E(kin)=835.789       temperature=1042.350   |
 | Etotal =784.291    grad(E)=61.975     E(BOND)=269.840    E(ANGL)=353.719    |
 | E(IMPR)=80.715     E(VDW )=31.750     E(CDIH)=35.516     E(NOE )=12.750     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1616.243        E(kin)=804.303       temperature=1003.082   |
 | Etotal =811.940    grad(E)=63.662     E(BOND)=251.196    E(ANGL)=418.080    |
 | E(IMPR)=70.207     E(VDW )=31.373     E(CDIH)=28.085     E(NOE )=13.001     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1573.591        E(kin)=763.756       temperature=952.514    |
 | Etotal =809.835    grad(E)=66.369     E(BOND)=252.858    E(ANGL)=405.203    |
 | E(IMPR)=66.970     E(VDW )=32.761     E(CDIH)=32.298     E(NOE )=19.746     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1578.478        E(kin)=817.850       temperature=1019.977   |
 | Etotal =760.628    grad(E)=65.341     E(BOND)=258.428    E(ANGL)=362.402    |
 | E(IMPR)=66.623     E(VDW )=33.986     E(CDIH)=25.073     E(NOE )=14.115     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1611.716        E(kin)=799.797       temperature=997.463    |
 | Etotal =811.919    grad(E)=64.326     E(BOND)=276.216    E(ANGL)=371.742    |
 | E(IMPR)=92.461     E(VDW )=31.690     E(CDIH)=19.563     E(NOE )=20.247     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1592.661        E(kin)=794.458       temperature=990.803    |
 | Etotal =798.203    grad(E)=64.355     E(BOND)=232.753    E(ANGL)=420.950    |
 | E(IMPR)=73.960     E(VDW )=28.561     E(CDIH)=23.731     E(NOE )=18.249     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1589.107        E(kin)=774.046       temperature=965.348    |
 | Etotal =815.061    grad(E)=64.572     E(BOND)=265.493    E(ANGL)=403.871    |
 | E(IMPR)=86.865     E(VDW )=26.897     E(CDIH)=23.590     E(NOE )=8.345      |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1544.403        E(kin)=820.431       temperature=1023.196   |
 | Etotal =723.973    grad(E)=62.110     E(BOND)=225.043    E(ANGL)=373.749    |
 | E(IMPR)=65.291     E(VDW )=23.638     E(CDIH)=23.444     E(NOE )=12.808     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1560.401        E(kin)=800.354       temperature=998.157    |
 | Etotal =760.047    grad(E)=62.265     E(BOND)=229.836    E(ANGL)=370.448    |
 | E(IMPR)=103.782    E(VDW )=22.244     E(CDIH)=22.617     E(NOE )=11.120     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1557.990        E(kin)=821.679       temperature=1024.752   |
 | Etotal =736.311    grad(E)=62.958     E(BOND)=237.327    E(ANGL)=374.552    |
 | E(IMPR)=67.146     E(VDW )=21.619     E(CDIH)=24.155     E(NOE )=11.512     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1571.153        E(kin)=852.939       temperature=1063.738   |
 | Etotal =718.214    grad(E)=60.407     E(BOND)=205.596    E(ANGL)=369.625    |
 | E(IMPR)=81.958     E(VDW )=22.063     E(CDIH)=25.454     E(NOE )=13.518     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1547.247        E(kin)=822.528       temperature=1025.811   |
 | Etotal =724.719    grad(E)=62.685     E(BOND)=260.758    E(ANGL)=338.564    |
 | E(IMPR)=68.459     E(VDW )=19.587     E(CDIH)=23.861     E(NOE )=13.491     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1575.743        E(kin)=779.141       temperature=971.702    |
 | Etotal =796.602    grad(E)=67.611     E(BOND)=273.310    E(ANGL)=384.885    |
 | E(IMPR)=85.275     E(VDW )=16.931     E(CDIH)=20.668     E(NOE )=15.534     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1579.063        E(kin)=814.506       temperature=1015.807   |
 | Etotal =764.557    grad(E)=62.923     E(BOND)=251.724    E(ANGL)=384.363    |
 | E(IMPR)=69.168     E(VDW )=17.659     E(CDIH)=23.729     E(NOE )=17.914     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1563.580        E(kin)=828.192       temperature=1032.875   |
 | Etotal =735.388    grad(E)=60.369     E(BOND)=237.926    E(ANGL)=368.438    |
 | E(IMPR)=61.836     E(VDW )=18.177     E(CDIH)=29.022     E(NOE )=19.990     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1565.542        E(kin)=828.620       temperature=1033.409   |
 | Etotal =736.922    grad(E)=62.554     E(BOND)=260.443    E(ANGL)=335.504    |
 | E(IMPR)=77.107     E(VDW )=19.582     E(CDIH)=22.362     E(NOE )=21.923     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1591.053        E(kin)=815.898       temperature=1017.543   |
 | Etotal =775.154    grad(E)=64.979     E(BOND)=245.423    E(ANGL)=381.232    |
 | E(IMPR)=80.459     E(VDW )=20.973     E(CDIH)=26.848     E(NOE )=20.220     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1597.667        E(kin)=788.033       temperature=982.791    |
 | Etotal =809.634    grad(E)=66.034     E(BOND)=256.425    E(ANGL)=384.804    |
 | E(IMPR)=92.949     E(VDW )=22.535     E(CDIH)=26.389     E(NOE )=26.531     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1636.652        E(kin)=781.730       temperature=974.930    |
 | Etotal =854.922    grad(E)=69.420     E(BOND)=272.813    E(ANGL)=431.190    |
 | E(IMPR)=72.733     E(VDW )=22.797     E(CDIH)=29.583     E(NOE )=25.808     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1651.315        E(kin)=855.876       temperature=1067.401   |
 | Etotal =795.438    grad(E)=65.127     E(BOND)=249.281    E(ANGL)=368.636    |
 | E(IMPR)=80.295     E(VDW )=21.269     E(CDIH)=49.195     E(NOE )=26.762     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1630.868        E(kin)=823.226       temperature=1026.682   |
 | Etotal =807.642    grad(E)=64.508     E(BOND)=262.776    E(ANGL)=371.749    |
 | E(IMPR)=83.326     E(VDW )=20.773     E(CDIH)=42.566     E(NOE )=26.452     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1627.355        E(kin)=863.510       temperature=1076.922   |
 | Etotal =763.846    grad(E)=65.573     E(BOND)=249.835    E(ANGL)=331.173    |
 | E(IMPR)=95.858     E(VDW )=20.796     E(CDIH)=36.796     E(NOE )=29.387     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1615.021        E(kin)=792.631       temperature=988.526    |
 | Etotal =822.390    grad(E)=66.330     E(BOND)=261.856    E(ANGL)=405.019    |
 | E(IMPR)=88.838     E(VDW )=19.236     E(CDIH)=30.300     E(NOE )=17.141     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1600.050        E(kin)=794.399       temperature=990.731    |
 | Etotal =805.651    grad(E)=70.191     E(BOND)=256.627    E(ANGL)=370.653    |
 | E(IMPR)=108.272    E(VDW )=20.496     E(CDIH)=31.697     E(NOE )=17.906     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1608.187        E(kin)=783.734       temperature=977.429    |
 | Etotal =824.453    grad(E)=68.018     E(BOND)=276.846    E(ANGL)=385.211    |
 | E(IMPR)=80.932     E(VDW )=20.668     E(CDIH)=27.616     E(NOE )=33.179     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1627.014        E(kin)=847.936       temperature=1057.499   |
 | Etotal =779.078    grad(E)=66.699     E(BOND)=277.821    E(ANGL)=354.164    |
 | E(IMPR)=75.682     E(VDW )=18.771     E(CDIH)=22.963     E(NOE )=29.677     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1570.908        E(kin)=826.687       temperature=1030.998   |
 | Etotal =744.222    grad(E)=63.808     E(BOND)=229.045    E(ANGL)=346.550    |
 | E(IMPR)=105.673    E(VDW )=16.695     E(CDIH)=18.060     E(NOE )=28.198     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1573.685        E(kin)=842.239       temperature=1050.394   |
 | Etotal =731.446    grad(E)=66.283     E(BOND)=280.214    E(ANGL)=324.856    |
 | E(IMPR)=54.490     E(VDW )=16.376     E(CDIH)=21.795     E(NOE )=33.715     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1573.787        E(kin)=826.557       temperature=1030.837   |
 | Etotal =747.230    grad(E)=66.038     E(BOND)=259.226    E(ANGL)=359.183    |
 | E(IMPR)=67.001     E(VDW )=17.573     E(CDIH)=20.361     E(NOE )=23.887     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1590.222        E(kin)=808.121       temperature=1007.844   |
 | Etotal =782.100    grad(E)=68.012     E(BOND)=270.596    E(ANGL)=370.595    |
 | E(IMPR)=75.542     E(VDW )=17.615     E(CDIH)=22.638     E(NOE )=25.114     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1569.576        E(kin)=828.895       temperature=1033.752   |
 | Etotal =740.681    grad(E)=66.944     E(BOND)=263.443    E(ANGL)=342.257    |
 | E(IMPR)=77.974     E(VDW )=17.339     E(CDIH)=18.800     E(NOE )=20.868     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1572.228        E(kin)=812.931       temperature=1013.842   |
 | Etotal =759.298    grad(E)=65.080     E(BOND)=259.975    E(ANGL)=355.264    |
 | E(IMPR)=83.326     E(VDW )=17.117     E(CDIH)=17.689     E(NOE )=25.927     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1580.004        E(kin)=863.885       temperature=1077.390   |
 | Etotal =716.119    grad(E)=63.703     E(BOND)=249.242    E(ANGL)=329.223    |
 | E(IMPR)=77.114     E(VDW )=19.165     E(CDIH)=16.857     E(NOE )=24.518     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1596.463        E(kin)=801.367       temperature=999.420    |
 | Etotal =795.097    grad(E)=63.551     E(BOND)=237.749    E(ANGL)=408.017    |
 | E(IMPR)=88.618     E(VDW )=21.740     E(CDIH)=18.116     E(NOE )=20.856     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1596.531        E(kin)=825.098       temperature=1029.017   |
 | Etotal =771.433    grad(E)=63.942     E(BOND)=252.281    E(ANGL)=376.196    |
 | E(IMPR)=89.585     E(VDW )=19.685     E(CDIH)=15.818     E(NOE )=17.868     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1593.855        E(kin)=805.906       temperature=1005.082   |
 | Etotal =787.948    grad(E)=67.855     E(BOND)=276.100    E(ANGL)=367.358    |
 | E(IMPR)=84.108     E(VDW )=18.148     E(CDIH)=17.335     E(NOE )=24.899     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1588.435        E(kin)=816.731       temperature=1018.582   |
 | Etotal =771.704    grad(E)=65.933     E(BOND)=236.395    E(ANGL)=386.486    |
 | E(IMPR)=82.361     E(VDW )=18.053     E(CDIH)=13.858     E(NOE )=34.551     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1569.975        E(kin)=811.887       temperature=1012.540   |
 | Etotal =758.089    grad(E)=66.055     E(BOND)=261.001    E(ANGL)=375.233    |
 | E(IMPR)=67.991     E(VDW )=19.389     E(CDIH)=8.546      E(NOE )=25.929     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1560.442        E(kin)=799.544       temperature=997.147    |
 | Etotal =760.898    grad(E)=66.032     E(BOND)=285.787    E(ANGL)=346.181    |
 | E(IMPR)=65.044     E(VDW )=19.570     E(CDIH)=15.868     E(NOE )=28.448     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1599.432        E(kin)=835.169       temperature=1041.576   |
 | Etotal =764.264    grad(E)=64.822     E(BOND)=220.169    E(ANGL)=408.910    |
 | E(IMPR)=66.741     E(VDW )=20.645     E(CDIH)=23.486     E(NOE )=24.314     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1590.231        E(kin)=760.652       temperature=948.643    |
 | Etotal =829.579    grad(E)=66.688     E(BOND)=276.741    E(ANGL)=396.423    |
 | E(IMPR)=94.682     E(VDW )=18.524     E(CDIH)=19.201     E(NOE )=24.008     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1591.298        E(kin)=806.442       temperature=1005.750   |
 | Etotal =784.856    grad(E)=67.430     E(BOND)=265.387    E(ANGL)=385.352    |
 | E(IMPR)=66.151     E(VDW )=19.017     E(CDIH)=15.386     E(NOE )=33.562     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1622.144        E(kin)=857.126       temperature=1068.961   |
 | Etotal =765.018    grad(E)=63.612     E(BOND)=245.461    E(ANGL)=377.902    |
 | E(IMPR)=67.898     E(VDW )=19.242     E(CDIH)=16.847     E(NOE )=37.667     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1608.829        E(kin)=789.805       temperature=985.001    |
 | Etotal =819.024    grad(E)=67.632     E(BOND)=279.443    E(ANGL)=383.754    |
 | E(IMPR)=88.773     E(VDW )=18.495     E(CDIH)=17.399     E(NOE )=31.161     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1606.257        E(kin)=801.710       temperature=999.848    |
 | Etotal =804.547    grad(E)=68.595     E(BOND)=261.755    E(ANGL)=403.226    |
 | E(IMPR)=84.156     E(VDW )=19.155     E(CDIH)=14.452     E(NOE )=21.803     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1628.667        E(kin)=788.749       temperature=983.684    |
 | Etotal =839.918    grad(E)=69.703     E(BOND)=274.445    E(ANGL)=421.762    |
 | E(IMPR)=80.264     E(VDW )=18.018     E(CDIH)=16.217     E(NOE )=29.213     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1601.154        E(kin)=827.981       temperature=1032.612   |
 | Etotal =773.173    grad(E)=63.766     E(BOND)=257.310    E(ANGL)=397.647    |
 | E(IMPR)=59.558     E(VDW )=20.670     E(CDIH)=16.745     E(NOE )=21.243     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1607.838        E(kin)=799.667       temperature=997.300    |
 | Etotal =808.171    grad(E)=65.920     E(BOND)=286.971    E(ANGL)=378.148    |
 | E(IMPR)=74.398     E(VDW )=21.451     E(CDIH)=18.200     E(NOE )=29.003     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1625.744        E(kin)=813.692       temperature=1014.791   |
 | Etotal =812.053    grad(E)=67.861     E(BOND)=287.344    E(ANGL)=395.196    |
 | E(IMPR)=78.891     E(VDW )=18.574     E(CDIH)=16.962     E(NOE )=15.087     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1580.944        E(kin)=778.870       temperature=971.364    |
 | Etotal =802.074    grad(E)=68.997     E(BOND)=268.328    E(ANGL)=399.087    |
 | E(IMPR)=87.063     E(VDW )=18.734     E(CDIH)=20.588     E(NOE )=8.273      |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1606.255        E(kin)=794.494       temperature=990.849    |
 | Etotal =811.761    grad(E)=66.763     E(BOND)=240.571    E(ANGL)=416.693    |
 | E(IMPR)=96.015     E(VDW )=15.386     E(CDIH)=20.414     E(NOE )=22.683     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1601.980        E(kin)=807.885       temperature=1007.549   |
 | Etotal =794.096    grad(E)=67.768     E(BOND)=288.290    E(ANGL)=353.705    |
 | E(IMPR)=82.280     E(VDW )=14.408     E(CDIH)=22.829     E(NOE )=32.583     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1611.050        E(kin)=797.199       temperature=994.223    |
 | Etotal =813.850    grad(E)=68.621     E(BOND)=301.244    E(ANGL)=386.688    |
 | E(IMPR)=69.300     E(VDW )=14.165     E(CDIH)=15.856     E(NOE )=26.597     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1601.681        E(kin)=770.035       temperature=960.345    |
 | Etotal =831.646    grad(E)=67.187     E(BOND)=267.746    E(ANGL)=412.327    |
 | E(IMPR)=96.431     E(VDW )=15.462     E(CDIH)=14.712     E(NOE )=24.969     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1594.498        E(kin)=837.688       temperature=1044.718   |
 | Etotal =756.810    grad(E)=64.014     E(BOND)=238.037    E(ANGL)=364.982    |
 | E(IMPR)=94.991     E(VDW )=16.795     E(CDIH)=20.400     E(NOE )=21.606     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1610.717        E(kin)=813.026       temperature=1013.961   |
 | Etotal =797.692    grad(E)=65.401     E(BOND)=280.339    E(ANGL)=402.979    |
 | E(IMPR)=75.042     E(VDW )=16.487     E(CDIH)=16.618     E(NOE )=6.227      |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1602.805        E(kin)=780.059       temperature=972.847    |
 | Etotal =822.746    grad(E)=67.217     E(BOND)=257.235    E(ANGL)=416.323    |
 | E(IMPR)=95.187     E(VDW )=17.626     E(CDIH)=10.956     E(NOE )=25.418     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1614.075        E(kin)=805.832       temperature=1004.989   |
 | Etotal =808.243    grad(E)=68.052     E(BOND)=261.638    E(ANGL)=388.509    |
 | E(IMPR)=97.691     E(VDW )=18.006     E(CDIH)=13.898     E(NOE )=28.500     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1617.745        E(kin)=816.408       temperature=1018.179   |
 | Etotal =801.337    grad(E)=67.512     E(BOND)=285.993    E(ANGL)=392.598    |
 | E(IMPR)=68.771     E(VDW )=18.053     E(CDIH)=14.180     E(NOE )=21.742     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1590.333        E(kin)=790.756       temperature=986.187    |
 | Etotal =799.577    grad(E)=66.349     E(BOND)=285.274    E(ANGL)=396.340    |
 | E(IMPR)=65.238     E(VDW )=17.282     E(CDIH)=19.617     E(NOE )=15.825     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1604.063        E(kin)=804.694       temperature=1003.570   |
 | Etotal =799.368    grad(E)=67.619     E(BOND)=251.013    E(ANGL)=413.927    |
 | E(IMPR)=73.980     E(VDW )=18.982     E(CDIH)=19.205     E(NOE )=22.262     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1610.428        E(kin)=796.327       temperature=993.135    |
 | Etotal =814.100    grad(E)=65.483     E(BOND)=260.867    E(ANGL)=417.118    |
 | E(IMPR)=84.569     E(VDW )=17.773     E(CDIH)=11.854     E(NOE )=21.920     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1572.329        E(kin)=820.918       temperature=1023.803   |
 | Etotal =751.411    grad(E)=65.356     E(BOND)=257.511    E(ANGL)=379.038    |
 | E(IMPR)=71.482     E(VDW )=16.831     E(CDIH)=16.387     E(NOE )=10.163     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1589.735        E(kin)=824.641       temperature=1028.447   |
 | Etotal =765.094    grad(E)=63.349     E(BOND)=260.722    E(ANGL)=376.414    |
 | E(IMPR)=70.321     E(VDW )=16.556     E(CDIH)=20.909     E(NOE )=20.173     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1597.913        E(kin)=807.264       temperature=1006.775   |
 | Etotal =790.649    grad(E)=63.302     E(BOND)=241.219    E(ANGL)=404.555    |
 | E(IMPR)=88.589     E(VDW )=16.245     E(CDIH)=15.514     E(NOE )=24.528     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1573.840        E(kin)=794.819       temperature=991.254    |
 | Etotal =779.021    grad(E)=64.633     E(BOND)=256.211    E(ANGL)=392.062    |
 | E(IMPR)=77.950     E(VDW )=15.425     E(CDIH)=16.260     E(NOE )=21.113     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1586.321        E(kin)=794.017       temperature=990.254    |
 | Etotal =792.304    grad(E)=66.510     E(BOND)=287.348    E(ANGL)=374.465    |
 | E(IMPR)=88.460     E(VDW )=13.460     E(CDIH)=16.344     E(NOE )=12.227     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1584.379        E(kin)=782.467       temperature=975.849    |
 | Etotal =801.912    grad(E)=66.993     E(BOND)=263.529    E(ANGL)=419.242    |
 | E(IMPR)=70.971     E(VDW )=12.996     E(CDIH)=14.749     E(NOE )=20.426     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1573.514        E(kin)=813.621       temperature=1014.703   |
 | Etotal =759.893    grad(E)=66.427     E(BOND)=280.062    E(ANGL)=352.567    |
 | E(IMPR)=76.601     E(VDW )=12.499     E(CDIH)=17.491     E(NOE )=20.672     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1588.193        E(kin)=780.230       temperature=973.060    |
 | Etotal =807.963    grad(E)=65.346     E(BOND)=265.335    E(ANGL)=387.174    |
 | E(IMPR)=96.787     E(VDW )=12.303     E(CDIH)=16.386     E(NOE )=29.978     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1606.775        E(kin)=754.127       temperature=940.506    |
 | Etotal =852.648    grad(E)=69.851     E(BOND)=318.957    E(ANGL)=392.933    |
 | E(IMPR)=87.598     E(VDW )=12.678     E(CDIH)=14.997     E(NOE )=25.486     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1624.831        E(kin)=777.881       temperature=970.130    |
 | Etotal =846.950    grad(E)=67.648     E(BOND)=302.747    E(ANGL)=376.846    |
 | E(IMPR)=108.661    E(VDW )=15.102     E(CDIH)=17.401     E(NOE )=26.192     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1631.439        E(kin)=775.916       temperature=967.679    |
 | Etotal =855.523    grad(E)=69.236     E(BOND)=306.239    E(ANGL)=420.538    |
 | E(IMPR)=61.413     E(VDW )=14.932     E(CDIH)=20.214     E(NOE )=32.186     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1607.356        E(kin)=782.328       temperature=975.677    |
 | Etotal =825.027    grad(E)=69.939     E(BOND)=277.983    E(ANGL)=414.302    |
 | E(IMPR)=68.488     E(VDW )=15.178     E(CDIH)=27.563     E(NOE )=21.512     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1602.196        E(kin)=832.992       temperature=1038.862   |
 | Etotal =769.204    grad(E)=65.350     E(BOND)=274.777    E(ANGL)=342.368    |
 | E(IMPR)=99.485     E(VDW )=16.005     E(CDIH)=21.733     E(NOE )=14.836     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1586.666        E(kin)=783.734       temperature=977.430    |
 | Etotal =802.932    grad(E)=64.684     E(BOND)=242.504    E(ANGL)=411.097    |
 | E(IMPR)=100.858    E(VDW )=15.779     E(CDIH)=12.450     E(NOE )=20.245     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1562.541        E(kin)=790.701       temperature=986.119    |
 | Etotal =771.840    grad(E)=64.515     E(BOND)=268.002    E(ANGL)=379.449    |
 | E(IMPR)=77.974     E(VDW )=17.359     E(CDIH)=10.891     E(NOE )=18.164     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1569.003        E(kin)=770.646       temperature=961.107    |
 | Etotal =798.357    grad(E)=68.014     E(BOND)=293.003    E(ANGL)=376.053    |
 | E(IMPR)=81.853     E(VDW )=20.176     E(CDIH)=20.004     E(NOE )=7.268      |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1601.465        E(kin)=797.059       temperature=994.048    |
 | Etotal =804.406    grad(E)=66.734     E(BOND)=254.691    E(ANGL)=392.028    |
 | E(IMPR)=92.273     E(VDW )=22.547     E(CDIH)=27.770     E(NOE )=15.097     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1610.047        E(kin)=826.998       temperature=1031.386   |
 | Etotal =783.049    grad(E)=62.953     E(BOND)=251.218    E(ANGL)=383.210    |
 | E(IMPR)=82.835     E(VDW )=23.674     E(CDIH)=30.782     E(NOE )=11.330     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1609.304        E(kin)=847.821       temperature=1057.356   |
 | Etotal =761.483    grad(E)=65.625     E(BOND)=275.975    E(ANGL)=337.251    |
 | E(IMPR)=85.431     E(VDW )=24.615     E(CDIH)=25.265     E(NOE )=12.945     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1583.892        E(kin)=774.102       temperature=965.418    |
 | Etotal =809.790    grad(E)=66.677     E(BOND)=289.703    E(ANGL)=377.956    |
 | E(IMPR)=78.153     E(VDW )=25.237     E(CDIH)=19.439     E(NOE )=19.302     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1603.849        E(kin)=769.938       temperature=960.224    |
 | Etotal =833.911    grad(E)=68.487     E(BOND)=300.268    E(ANGL)=363.404    |
 | E(IMPR)=102.753    E(VDW )=25.053     E(CDIH)=15.890     E(NOE )=26.543     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1625.946        E(kin)=830.120       temperature=1035.280   |
 | Etotal =795.826    grad(E)=64.119     E(BOND)=278.822    E(ANGL)=368.691    |
 | E(IMPR)=91.929     E(VDW )=25.674     E(CDIH)=19.800     E(NOE )=10.910     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1584.881        E(kin)=814.858       temperature=1016.246   |
 | Etotal =770.022    grad(E)=65.564     E(BOND)=289.545    E(ANGL)=350.846    |
 | E(IMPR)=81.461     E(VDW )=23.053     E(CDIH)=15.141     E(NOE )=9.976      |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1578.980        E(kin)=798.948       temperature=996.404    |
 | Etotal =780.032    grad(E)=67.467     E(BOND)=288.782    E(ANGL)=334.471    |
 | E(IMPR)=99.399     E(VDW )=23.391     E(CDIH)=16.987     E(NOE )=17.002     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1583.661        E(kin)=783.083       temperature=976.618    |
 | Etotal =800.577    grad(E)=68.496     E(BOND)=281.314    E(ANGL)=377.120    |
 | E(IMPR)=85.592     E(VDW )=24.748     E(CDIH)=15.324     E(NOE )=16.479     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1596.811        E(kin)=790.367       temperature=985.702    |
 | Etotal =806.444    grad(E)=66.409     E(BOND)=275.099    E(ANGL)=378.311    |
 | E(IMPR)=98.773     E(VDW )=25.085     E(CDIH)=16.423     E(NOE )=12.753     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1605.742        E(kin)=783.071       temperature=976.603    |
 | Etotal =822.671    grad(E)=69.506     E(BOND)=303.324    E(ANGL)=385.616    |
 | E(IMPR)=76.681     E(VDW )=27.288     E(CDIH)=15.014     E(NOE )=14.750     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1614.671        E(kin)=837.811       temperature=1044.872   |
 | Etotal =776.859    grad(E)=65.097     E(BOND)=255.496    E(ANGL)=400.181    |
 | E(IMPR)=61.343     E(VDW )=28.172     E(CDIH)=12.970     E(NOE )=18.696     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1613.427        E(kin)=790.879       temperature=986.340    |
 | Etotal =822.548    grad(E)=67.531     E(BOND)=303.141    E(ANGL)=375.750    |
 | E(IMPR)=74.390     E(VDW )=28.664     E(CDIH)=18.031     E(NOE )=22.572     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1626.127        E(kin)=806.981       temperature=1006.422   |
 | Etotal =819.146    grad(E)=68.460     E(BOND)=270.111    E(ANGL)=397.496    |
 | E(IMPR)=90.214     E(VDW )=27.951     E(CDIH)=18.980     E(NOE )=14.393     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1598.984        E(kin)=844.569       temperature=1053.300   |
 | Etotal =754.414    grad(E)=66.357     E(BOND)=284.304    E(ANGL)=328.768    |
 | E(IMPR)=89.035     E(VDW )=25.755     E(CDIH)=13.313     E(NOE )=13.239     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1592.024        E(kin)=816.734       temperature=1018.586   |
 | Etotal =775.290    grad(E)=68.390     E(BOND)=301.273    E(ANGL)=349.274    |
 | E(IMPR)=70.007     E(VDW )=24.308     E(CDIH)=12.422     E(NOE )=18.005     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1574.977        E(kin)=797.077       temperature=994.071    |
 | Etotal =777.900    grad(E)=65.741     E(BOND)=250.098    E(ANGL)=385.409    |
 | E(IMPR)=83.209     E(VDW )=24.770     E(CDIH)=12.195     E(NOE )=22.219     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1601.379        E(kin)=843.755       temperature=1052.285   |
 | Etotal =757.624    grad(E)=66.653     E(BOND)=277.510    E(ANGL)=363.363    |
 | E(IMPR)=62.236     E(VDW )=25.960     E(CDIH)=16.362     E(NOE )=12.192     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1614.417        E(kin)=784.454       temperature=978.328    |
 | Etotal =829.963    grad(E)=67.373     E(BOND)=269.190    E(ANGL)=414.306    |
 | E(IMPR)=76.594     E(VDW )=24.377     E(CDIH)=24.329     E(NOE )=21.167     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1595.638        E(kin)=813.780       temperature=1014.902   |
 | Etotal =781.858    grad(E)=66.710     E(BOND)=267.214    E(ANGL)=398.910    |
 | E(IMPR)=62.729     E(VDW )=24.732     E(CDIH)=19.955     E(NOE )=8.318      |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1618.097        E(kin)=804.304       temperature=1003.083   |
 | Etotal =813.793    grad(E)=68.238     E(BOND)=274.114    E(ANGL)=395.673    |
 | E(IMPR)=71.762     E(VDW )=26.444     E(CDIH)=15.688     E(NOE )=30.113     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1581.220        E(kin)=793.424       temperature=989.514    |
 | Etotal =787.796    grad(E)=68.178     E(BOND)=273.191    E(ANGL)=385.970    |
 | E(IMPR)=73.694     E(VDW )=26.092     E(CDIH)=14.147     E(NOE )=14.703     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1588.285        E(kin)=854.649       temperature=1065.871   |
 | Etotal =733.636    grad(E)=65.947     E(BOND)=267.032    E(ANGL)=332.557    |
 | E(IMPR)=74.938     E(VDW )=26.614     E(CDIH)=14.014     E(NOE )=18.482     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1583.361        E(kin)=801.251       temperature=999.276    |
 | Etotal =782.110    grad(E)=67.324     E(BOND)=272.838    E(ANGL)=369.820    |
 | E(IMPR)=72.757     E(VDW )=26.550     E(CDIH)=19.967     E(NOE )=20.179     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1597.217        E(kin)=739.631       temperature=922.427    |
 | Etotal =857.586    grad(E)=74.211     E(BOND)=289.106    E(ANGL)=423.338    |
 | E(IMPR)=85.891     E(VDW )=25.915     E(CDIH)=15.607     E(NOE )=17.730     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1601.957        E(kin)=842.504       temperature=1050.725   |
 | Etotal =759.452    grad(E)=68.254     E(BOND)=283.035    E(ANGL)=357.920    |
 | E(IMPR)=56.794     E(VDW )=25.484     E(CDIH)=17.067     E(NOE )=19.153     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1597.247        E(kin)=829.136       temperature=1034.052   |
 | Etotal =768.112    grad(E)=68.868     E(BOND)=269.831    E(ANGL)=360.447    |
 | E(IMPR)=88.090     E(VDW )=24.910     E(CDIH)=14.241     E(NOE )=10.594     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1589.081        E(kin)=812.855       temperature=1013.747   |
 | Etotal =776.226    grad(E)=68.797     E(BOND)=303.791    E(ANGL)=328.723    |
 | E(IMPR)=86.615     E(VDW )=22.806     E(CDIH)=18.211     E(NOE )=16.081     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1610.755        E(kin)=796.078       temperature=992.825    |
 | Etotal =814.677    grad(E)=69.135     E(BOND)=272.215    E(ANGL)=413.606    |
 | E(IMPR)=73.985     E(VDW )=19.859     E(CDIH)=21.820     E(NOE )=13.192     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1591.599        E(kin)=802.778       temperature=1001.180   |
 | Etotal =788.821    grad(E)=68.733     E(BOND)=300.481    E(ANGL)=347.370    |
 | E(IMPR)=68.550     E(VDW )=18.793     E(CDIH)=23.175     E(NOE )=30.452     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1591.448        E(kin)=766.322       temperature=955.714    |
 | Etotal =825.126    grad(E)=70.159     E(BOND)=297.168    E(ANGL)=381.652    |
 | E(IMPR)=77.567     E(VDW )=17.590     E(CDIH)=34.444     E(NOE )=16.705     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1616.359        E(kin)=812.486       temperature=1013.288   |
 | Etotal =803.873    grad(E)=70.268     E(BOND)=314.186    E(ANGL)=356.770    |
 | E(IMPR)=63.923     E(VDW )=17.894     E(CDIH)=27.840     E(NOE )=23.260     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1607.825        E(kin)=785.053       temperature=979.075    |
 | Etotal =822.772    grad(E)=72.446     E(BOND)=326.725    E(ANGL)=370.578    |
 | E(IMPR)=70.876     E(VDW )=17.275     E(CDIH)=18.377     E(NOE )=18.941     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1599.359        E(kin)=801.583       temperature=999.690    |
 | Etotal =797.776    grad(E)=69.746     E(BOND)=269.194    E(ANGL)=377.624    |
 | E(IMPR)=87.686     E(VDW )=18.079     E(CDIH)=24.489     E(NOE )=20.704     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1629.721        E(kin)=791.865       temperature=987.571    |
 | Etotal =837.855    grad(E)=69.364     E(BOND)=301.267    E(ANGL)=351.995    |
 | E(IMPR)=95.167     E(VDW )=17.778     E(CDIH)=38.998     E(NOE )=32.648     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1624.123        E(kin)=799.530       temperature=997.130    |
 | Etotal =824.592    grad(E)=72.121     E(BOND)=286.318    E(ANGL)=404.050    |
 | E(IMPR)=70.981     E(VDW )=19.411     E(CDIH)=27.983     E(NOE )=15.850     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1633.111        E(kin)=834.909       temperature=1041.252   |
 | Etotal =798.202    grad(E)=67.747     E(BOND)=251.953    E(ANGL)=404.819    |
 | E(IMPR)=84.436     E(VDW )=20.478     E(CDIH)=24.194     E(NOE )=12.322     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1598.268        E(kin)=795.856       temperature=992.548    |
 | Etotal =802.412    grad(E)=73.290     E(BOND)=327.387    E(ANGL)=338.541    |
 | E(IMPR)=78.124     E(VDW )=20.165     E(CDIH)=21.391     E(NOE )=16.803     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1597.730        E(kin)=762.799       temperature=951.321    |
 | Etotal =834.931    grad(E)=70.356     E(BOND)=283.642    E(ANGL)=400.095    |
 | E(IMPR)=92.628     E(VDW )=20.307     E(CDIH)=17.529     E(NOE )=20.731     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1597.739        E(kin)=780.256       temperature=973.092    |
 | Etotal =817.483    grad(E)=70.317     E(BOND)=294.264    E(ANGL)=362.169    |
 | E(IMPR)=102.769    E(VDW )=20.460     E(CDIH)=20.882     E(NOE )=16.939     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2830.415        E(kin)=808.753       temperature=1008.632   |
 | Etotal =2021.661   grad(E)=159.263    E(BOND)=264.782    E(ANGL)=951.269    |
 | E(IMPR)=744.374    E(VDW )=20.148     E(CDIH)=20.038     E(NOE )=21.051     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1835.106        E(kin)=821.935       temperature=1025.072   |
 | Etotal =1013.171   grad(E)=106.997    E(BOND)=291.619    E(ANGL)=489.234    |
 | E(IMPR)=161.993    E(VDW )=21.243     E(CDIH)=29.473     E(NOE )=19.609     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1744.773        E(kin)=836.311       temperature=1043.001   |
 | Etotal =908.462    grad(E)=103.598    E(BOND)=264.137    E(ANGL)=404.605    |
 | E(IMPR)=170.651    E(VDW )=22.247     E(CDIH)=29.418     E(NOE )=17.405     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1737.834        E(kin)=793.865       temperature=990.065    |
 | Etotal =943.969    grad(E)=105.158    E(BOND)=285.360    E(ANGL)=460.447    |
 | E(IMPR)=132.754    E(VDW )=22.206     E(CDIH)=16.376     E(NOE )=26.826     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1720.373        E(kin)=809.412       temperature=1009.454   |
 | Etotal =910.961    grad(E)=102.267    E(BOND)=309.911    E(ANGL)=420.309    |
 | E(IMPR)=133.396    E(VDW )=23.721     E(CDIH)=12.034     E(NOE )=11.591     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1701.058        E(kin)=831.264       temperature=1036.706   |
 | Etotal =869.794    grad(E)=99.951     E(BOND)=290.063    E(ANGL)=384.132    |
 | E(IMPR)=141.770    E(VDW )=20.513     E(CDIH)=15.867     E(NOE )=17.448     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1719.883        E(kin)=771.657       temperature=962.368    |
 | Etotal =948.226    grad(E)=104.637    E(BOND)=277.115    E(ANGL)=459.161    |
 | E(IMPR)=144.133    E(VDW )=18.741     E(CDIH)=23.825     E(NOE )=25.251     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1713.629        E(kin)=852.985       temperature=1063.796   |
 | Etotal =860.644    grad(E)=94.049     E(BOND)=281.741    E(ANGL)=402.870    |
 | E(IMPR)=115.812    E(VDW )=19.106     E(CDIH)=28.854     E(NOE )=12.261     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1738.093        E(kin)=800.024       temperature=997.746    |
 | Etotal =938.068    grad(E)=104.663    E(BOND)=312.591    E(ANGL)=410.540    |
 | E(IMPR)=141.465    E(VDW )=20.994     E(CDIH)=28.278     E(NOE )=24.200     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1731.704        E(kin)=797.376       temperature=994.443    |
 | Etotal =934.329    grad(E)=105.482    E(BOND)=295.033    E(ANGL)=446.654    |
 | E(IMPR)=129.816    E(VDW )=21.162     E(CDIH)=20.826     E(NOE )=20.837     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1711.867        E(kin)=838.839       temperature=1046.154   |
 | Etotal =873.027    grad(E)=100.099    E(BOND)=283.021    E(ANGL)=388.754    |
 | E(IMPR)=153.583    E(VDW )=23.392     E(CDIH)=14.284     E(NOE )=9.995      |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1703.491        E(kin)=838.097       temperature=1045.228   |
 | Etotal =865.395    grad(E)=101.968    E(BOND)=299.741    E(ANGL)=380.263    |
 | E(IMPR)=128.372    E(VDW )=23.877     E(CDIH)=12.669     E(NOE )=20.472     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1712.040        E(kin)=825.704       temperature=1029.773   |
 | Etotal =886.336    grad(E)=96.311     E(BOND)=259.941    E(ANGL)=425.358    |
 | E(IMPR)=131.568    E(VDW )=25.387     E(CDIH)=18.874     E(NOE )=25.208     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1719.493        E(kin)=813.911       temperature=1015.065   |
 | Etotal =905.582    grad(E)=105.381    E(BOND)=305.901    E(ANGL)=398.746    |
 | E(IMPR)=143.170    E(VDW )=24.926     E(CDIH)=14.933     E(NOE )=17.905     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1716.980        E(kin)=772.475       temperature=963.388    |
 | Etotal =944.505    grad(E)=104.928    E(BOND)=282.798    E(ANGL)=458.517    |
 | E(IMPR)=143.129    E(VDW )=21.874     E(CDIH)=14.063     E(NOE )=24.124     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1706.704        E(kin)=816.110       temperature=1017.807   |
 | Etotal =890.594    grad(E)=102.578    E(BOND)=279.692    E(ANGL)=422.249    |
 | E(IMPR)=128.352    E(VDW )=21.580     E(CDIH)=14.387     E(NOE )=24.334     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1716.603        E(kin)=805.733       temperature=1004.865   |
 | Etotal =910.870    grad(E)=100.376    E(BOND)=307.519    E(ANGL)=425.120    |
 | E(IMPR)=113.473    E(VDW )=21.264     E(CDIH)=15.239     E(NOE )=28.256     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1697.592        E(kin)=792.044       temperature=987.794    |
 | Etotal =905.548    grad(E)=99.085     E(BOND)=330.845    E(ANGL)=390.044    |
 | E(IMPR)=125.521    E(VDW )=21.233     E(CDIH)=13.995     E(NOE )=23.910     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1719.890        E(kin)=816.623       temperature=1018.447   |
 | Etotal =903.267    grad(E)=102.173    E(BOND)=280.897    E(ANGL)=459.104    |
 | E(IMPR)=106.377    E(VDW )=22.190     E(CDIH)=18.986     E(NOE )=15.712     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1703.833        E(kin)=789.864       temperature=985.075    |
 | Etotal =913.969    grad(E)=100.411    E(BOND)=320.948    E(ANGL)=407.626    |
 | E(IMPR)=120.076    E(VDW )=23.279     E(CDIH)=20.282     E(NOE )=21.758     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1697.128        E(kin)=839.190       temperature=1046.592   |
 | Etotal =857.938    grad(E)=98.549     E(BOND)=240.186    E(ANGL)=438.890    |
 | E(IMPR)=113.246    E(VDW )=24.682     E(CDIH)=21.534     E(NOE )=19.400     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1723.130        E(kin)=774.861       temperature=966.364    |
 | Etotal =948.269    grad(E)=105.467    E(BOND)=299.870    E(ANGL)=454.255    |
 | E(IMPR)=121.288    E(VDW )=26.166     E(CDIH)=28.473     E(NOE )=18.217     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1719.806        E(kin)=762.155       temperature=950.518    |
 | Etotal =957.651    grad(E)=103.532    E(BOND)=315.770    E(ANGL)=431.054    |
 | E(IMPR)=149.164    E(VDW )=25.781     E(CDIH)=18.905     E(NOE )=16.976     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1696.728        E(kin)=862.308       temperature=1075.423   |
 | Etotal =834.420    grad(E)=100.075    E(BOND)=302.002    E(ANGL)=368.155    |
 | E(IMPR)=107.691    E(VDW )=22.406     E(CDIH)=14.201     E(NOE )=19.964     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1702.707        E(kin)=802.829       temperature=1001.244   |
 | Etotal =899.878    grad(E)=100.388    E(BOND)=281.226    E(ANGL)=435.277    |
 | E(IMPR)=129.889    E(VDW )=18.667     E(CDIH)=13.098     E(NOE )=21.721     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1729.620        E(kin)=800.468       temperature=998.300    |
 | Etotal =929.152    grad(E)=100.886    E(BOND)=275.877    E(ANGL)=465.988    |
 | E(IMPR)=121.029    E(VDW )=16.756     E(CDIH)=10.545     E(NOE )=38.957     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1701.482        E(kin)=827.779       temperature=1032.360   |
 | Etotal =873.703    grad(E)=100.990    E(BOND)=293.390    E(ANGL)=423.638    |
 | E(IMPR)=113.397    E(VDW )=16.052     E(CDIH)=10.120     E(NOE )=17.106     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1699.335        E(kin)=818.657       temperature=1020.984   |
 | Etotal =880.678    grad(E)=105.268    E(BOND)=264.077    E(ANGL)=453.997    |
 | E(IMPR)=116.456    E(VDW )=16.707     E(CDIH)=14.183     E(NOE )=15.259     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1680.366        E(kin)=846.369       temperature=1055.545   |
 | Etotal =833.997    grad(E)=98.951     E(BOND)=246.410    E(ANGL)=414.744    |
 | E(IMPR)=118.530    E(VDW )=17.495     E(CDIH)=14.432     E(NOE )=22.387     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1695.466        E(kin)=746.098       temperature=930.493    |
 | Etotal =949.368    grad(E)=104.933    E(BOND)=304.538    E(ANGL)=463.873    |
 | E(IMPR)=117.524    E(VDW )=18.078     E(CDIH)=17.474     E(NOE )=27.880     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1705.944        E(kin)=757.581       temperature=944.813    |
 | Etotal =948.363    grad(E)=106.508    E(BOND)=300.291    E(ANGL)=455.540    |
 | E(IMPR)=146.977    E(VDW )=18.477     E(CDIH)=10.822     E(NOE )=16.257     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1697.213        E(kin)=812.408       temperature=1013.190   |
 | Etotal =884.805    grad(E)=104.085    E(BOND)=284.683    E(ANGL)=433.820    |
 | E(IMPR)=106.832    E(VDW )=18.419     E(CDIH)=14.529     E(NOE )=26.521     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1701.506        E(kin)=773.687       temperature=964.899    |
 | Etotal =927.819    grad(E)=104.643    E(BOND)=300.044    E(ANGL)=432.955    |
 | E(IMPR)=141.358    E(VDW )=18.008     E(CDIH)=16.786     E(NOE )=18.668     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1704.780        E(kin)=827.981       temperature=1032.612   |
 | Etotal =876.798    grad(E)=101.185    E(BOND)=320.705    E(ANGL)=395.751    |
 | E(IMPR)=101.031    E(VDW )=16.223     E(CDIH)=17.906     E(NOE )=25.182     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1687.894        E(kin)=821.960       temperature=1025.103   |
 | Etotal =865.934    grad(E)=100.308    E(BOND)=284.324    E(ANGL)=412.538    |
 | E(IMPR)=110.036    E(VDW )=16.232     E(CDIH)=10.604     E(NOE )=32.201     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1717.192        E(kin)=781.602       temperature=974.770    |
 | Etotal =935.591    grad(E)=106.910    E(BOND)=338.887    E(ANGL)=392.618    |
 | E(IMPR)=144.753    E(VDW )=16.539     E(CDIH)=18.627     E(NOE )=24.166     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1709.409        E(kin)=813.774       temperature=1014.893   |
 | Etotal =895.636    grad(E)=98.600     E(BOND)=305.939    E(ANGL)=412.538    |
 | E(IMPR)=116.852    E(VDW )=16.116     E(CDIH)=17.933     E(NOE )=26.258     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1717.789        E(kin)=791.617       temperature=987.261    |
 | Etotal =926.172    grad(E)=106.115    E(BOND)=328.751    E(ANGL)=421.367    |
 | E(IMPR)=108.605    E(VDW )=16.673     E(CDIH)=18.133     E(NOE )=32.644     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1709.159        E(kin)=821.214       temperature=1024.173   |
 | Etotal =887.945    grad(E)=98.600     E(BOND)=309.171    E(ANGL)=400.015    |
 | E(IMPR)=117.216    E(VDW )=18.637     E(CDIH)=22.494     E(NOE )=20.413     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1704.520        E(kin)=762.247       temperature=950.633    |
 | Etotal =942.273    grad(E)=107.182    E(BOND)=331.391    E(ANGL)=427.877    |
 | E(IMPR)=125.622    E(VDW )=20.485     E(CDIH)=17.289     E(NOE )=19.608     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1702.051        E(kin)=798.501       temperature=995.846    |
 | Etotal =903.550    grad(E)=103.814    E(BOND)=274.990    E(ANGL)=422.565    |
 | E(IMPR)=139.335    E(VDW )=20.753     E(CDIH)=14.689     E(NOE )=31.219     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1687.692        E(kin)=783.826       temperature=977.545    |
 | Etotal =903.866    grad(E)=104.454    E(BOND)=275.566    E(ANGL)=451.340    |
 | E(IMPR)=111.003    E(VDW )=21.415     E(CDIH)=15.249     E(NOE )=29.294     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1698.287        E(kin)=765.548       temperature=954.749    |
 | Etotal =932.739    grad(E)=106.586    E(BOND)=312.870    E(ANGL)=437.186    |
 | E(IMPR)=121.110    E(VDW )=20.406     E(CDIH)=24.849     E(NOE )=16.318     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1684.815        E(kin)=803.779       temperature=1002.429   |
 | Etotal =881.036    grad(E)=100.509    E(BOND)=298.343    E(ANGL)=407.135    |
 | E(IMPR)=122.264    E(VDW )=19.434     E(CDIH)=21.639     E(NOE )=12.222     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1691.992        E(kin)=766.367       temperature=955.770    |
 | Etotal =925.625    grad(E)=105.375    E(BOND)=307.450    E(ANGL)=433.933    |
 | E(IMPR)=124.878    E(VDW )=19.310     E(CDIH)=20.266     E(NOE )=19.789     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1677.402        E(kin)=800.092       temperature=997.830    |
 | Etotal =877.310    grad(E)=98.435     E(BOND)=282.218    E(ANGL)=417.799    |
 | E(IMPR)=119.563    E(VDW )=18.908     E(CDIH)=15.641     E(NOE )=23.180     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1701.999        E(kin)=839.232       temperature=1046.643   |
 | Etotal =862.767    grad(E)=98.577     E(BOND)=269.702    E(ANGL)=433.032    |
 | E(IMPR)=104.707    E(VDW )=18.858     E(CDIH)=15.084     E(NOE )=21.384     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1700.489        E(kin)=856.597       temperature=1068.301   |
 | Etotal =843.891    grad(E)=98.731     E(BOND)=308.298    E(ANGL)=381.435    |
 | E(IMPR)=96.717     E(VDW )=17.257     E(CDIH)=14.654     E(NOE )=25.531     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1672.540        E(kin)=789.643       temperature=984.799    |
 | Etotal =882.897    grad(E)=99.377     E(BOND)=292.408    E(ANGL)=416.787    |
 | E(IMPR)=111.988    E(VDW )=16.030     E(CDIH)=22.822     E(NOE )=22.862     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1698.027        E(kin)=817.256       temperature=1019.236   |
 | Etotal =880.772    grad(E)=98.277     E(BOND)=285.107    E(ANGL)=408.976    |
 | E(IMPR)=111.952    E(VDW )=14.765     E(CDIH)=15.095     E(NOE )=44.877     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1682.873        E(kin)=747.871       temperature=932.703    |
 | Etotal =935.002    grad(E)=99.282     E(BOND)=370.155    E(ANGL)=409.449    |
 | E(IMPR)=97.177     E(VDW )=16.262     E(CDIH)=15.050     E(NOE )=26.909     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1701.045        E(kin)=773.725       temperature=964.947    |
 | Etotal =927.320    grad(E)=102.204    E(BOND)=301.409    E(ANGL)=448.538    |
 | E(IMPR)=118.832    E(VDW )=18.766     E(CDIH)=19.438     E(NOE )=20.336     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1724.303        E(kin)=827.092       temperature=1031.503   |
 | Etotal =897.211    grad(E)=98.636     E(BOND)=321.015    E(ANGL)=396.107    |
 | E(IMPR)=113.742    E(VDW )=18.428     E(CDIH)=14.400     E(NOE )=33.519     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1714.483        E(kin)=755.996       temperature=942.836    |
 | Etotal =958.488    grad(E)=104.769    E(BOND)=310.476    E(ANGL)=451.901    |
 | E(IMPR)=141.814    E(VDW )=18.172     E(CDIH)=8.491      E(NOE )=27.633     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1689.315        E(kin)=831.643       temperature=1037.179   |
 | Etotal =857.672    grad(E)=98.927     E(BOND)=315.992    E(ANGL)=382.717    |
 | E(IMPR)=107.959    E(VDW )=18.166     E(CDIH)=14.184     E(NOE )=18.655     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1693.808        E(kin)=797.874       temperature=995.065    |
 | Etotal =895.934    grad(E)=99.050     E(BOND)=312.751    E(ANGL)=393.883    |
 | E(IMPR)=136.700    E(VDW )=15.556     E(CDIH)=11.925     E(NOE )=25.119     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1689.090        E(kin)=785.216       temperature=979.278    |
 | Etotal =903.874    grad(E)=99.699     E(BOND)=294.792    E(ANGL)=448.584    |
 | E(IMPR)=115.601    E(VDW )=13.050     E(CDIH)=17.470     E(NOE )=14.377     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1707.626        E(kin)=837.320       temperature=1044.259   |
 | Etotal =870.306    grad(E)=98.184     E(BOND)=329.192    E(ANGL)=362.263    |
 | E(IMPR)=122.730    E(VDW )=13.287     E(CDIH)=23.151     E(NOE )=19.683     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1698.348        E(kin)=781.849       temperature=975.078    |
 | Etotal =916.499    grad(E)=101.056    E(BOND)=335.386    E(ANGL)=381.949    |
 | E(IMPR)=135.805    E(VDW )=12.221     E(CDIH)=21.130     E(NOE )=30.008     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1704.338        E(kin)=830.919       temperature=1036.276   |
 | Etotal =873.419    grad(E)=99.795     E(BOND)=303.940    E(ANGL)=386.365    |
 | E(IMPR)=127.741    E(VDW )=12.596     E(CDIH)=22.845     E(NOE )=19.931     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1688.668        E(kin)=783.306       temperature=976.896    |
 | Etotal =905.362    grad(E)=98.961     E(BOND)=298.626    E(ANGL)=432.521    |
 | E(IMPR)=103.874    E(VDW )=13.885     E(CDIH)=21.592     E(NOE )=34.865     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1704.544        E(kin)=910.584       temperature=1135.630   |
 | Etotal =793.961    grad(E)=92.468     E(BOND)=262.591    E(ANGL)=368.628    |
 | E(IMPR)=101.989    E(VDW )=14.446     E(CDIH)=22.604     E(NOE )=23.702     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1716.210        E(kin)=800.191       temperature=997.954    |
 | Etotal =916.019    grad(E)=98.356     E(BOND)=294.438    E(ANGL)=430.309    |
 | E(IMPR)=120.647    E(VDW )=15.625     E(CDIH)=26.103     E(NOE )=28.897     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1715.388        E(kin)=802.821       temperature=1001.233   |
 | Etotal =912.567    grad(E)=98.921     E(BOND)=314.099    E(ANGL)=422.292    |
 | E(IMPR)=121.075    E(VDW )=15.763     E(CDIH)=18.566     E(NOE )=20.772     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1722.718        E(kin)=782.623       temperature=976.044    |
 | Etotal =940.095    grad(E)=101.670    E(BOND)=307.090    E(ANGL)=462.703    |
 | E(IMPR)=103.725    E(VDW )=14.928     E(CDIH)=21.762     E(NOE )=29.887     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1707.158        E(kin)=813.894       temperature=1015.044   |
 | Etotal =893.263    grad(E)=99.934     E(BOND)=294.362    E(ANGL)=431.660    |
 | E(IMPR)=114.199    E(VDW )=15.004     E(CDIH)=21.359     E(NOE )=16.679     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1690.957        E(kin)=814.773       temperature=1016.140   |
 | Etotal =876.184    grad(E)=100.170    E(BOND)=276.124    E(ANGL)=411.778    |
 | E(IMPR)=137.380    E(VDW )=15.894     E(CDIH)=16.978     E(NOE )=18.029     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1717.456        E(kin)=783.227       temperature=976.797    |
 | Etotal =934.230    grad(E)=99.330     E(BOND)=325.054    E(ANGL)=441.112    |
 | E(IMPR)=105.746    E(VDW )=15.980     E(CDIH)=26.313     E(NOE )=20.025     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1696.087        E(kin)=785.266       temperature=979.340    |
 | Etotal =910.821    grad(E)=99.859     E(BOND)=250.496    E(ANGL)=480.108    |
 | E(IMPR)=117.494    E(VDW )=17.076     E(CDIH)=23.787     E(NOE )=21.861     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1702.040        E(kin)=782.927       temperature=976.424    |
 | Etotal =919.112    grad(E)=101.837    E(BOND)=317.904    E(ANGL)=396.041    |
 | E(IMPR)=153.596    E(VDW )=15.894     E(CDIH)=16.653     E(NOE )=19.024     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1694.210        E(kin)=811.345       temperature=1011.864   |
 | Etotal =882.865    grad(E)=100.445    E(BOND)=280.493    E(ANGL)=439.900    |
 | E(IMPR)=115.956    E(VDW )=18.129     E(CDIH)=12.714     E(NOE )=15.674     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1705.320        E(kin)=825.611       temperature=1029.656   |
 | Etotal =879.709    grad(E)=100.037    E(BOND)=303.012    E(ANGL)=395.749    |
 | E(IMPR)=118.818    E(VDW )=19.038     E(CDIH)=14.252     E(NOE )=28.840     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1724.417        E(kin)=774.278       temperature=965.637    |
 | Etotal =950.138    grad(E)=104.422    E(BOND)=299.969    E(ANGL)=490.732    |
 | E(IMPR)=118.110    E(VDW )=19.045     E(CDIH)=9.329      E(NOE )=12.954     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1724.310        E(kin)=819.927       temperature=1022.568   |
 | Etotal =904.382    grad(E)=101.307    E(BOND)=328.618    E(ANGL)=415.300    |
 | E(IMPR)=100.980    E(VDW )=18.448     E(CDIH)=12.951     E(NOE )=28.084     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1709.511        E(kin)=795.615       temperature=992.247    |
 | Etotal =913.896    grad(E)=102.914    E(BOND)=330.484    E(ANGL)=420.550    |
 | E(IMPR)=104.648    E(VDW )=16.340     E(CDIH)=13.790     E(NOE )=28.085     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1693.326        E(kin)=791.034       temperature=986.534    |
 | Etotal =902.292    grad(E)=101.683    E(BOND)=310.217    E(ANGL)=427.199    |
 | E(IMPR)=104.987    E(VDW )=16.068     E(CDIH)=14.458     E(NOE )=29.362     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1686.197        E(kin)=772.433       temperature=963.335    |
 | Etotal =913.764    grad(E)=99.035     E(BOND)=287.826    E(ANGL)=428.082    |
 | E(IMPR)=138.496    E(VDW )=15.433     E(CDIH)=23.492     E(NOE )=20.435     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1710.580        E(kin)=783.807       temperature=977.521    |
 | Etotal =926.774    grad(E)=105.906    E(BOND)=335.472    E(ANGL)=421.392    |
 | E(IMPR)=114.511    E(VDW )=16.271     E(CDIH)=18.631     E(NOE )=20.497     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1689.713        E(kin)=791.038       temperature=986.539    |
 | Etotal =898.675    grad(E)=99.216     E(BOND)=301.728    E(ANGL)=434.702    |
 | E(IMPR)=110.627    E(VDW )=15.117     E(CDIH)=19.081     E(NOE )=17.420     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1731.546        E(kin)=802.827       temperature=1001.242   |
 | Etotal =928.719    grad(E)=100.871    E(BOND)=302.789    E(ANGL)=451.396    |
 | E(IMPR)=111.136    E(VDW )=15.867     E(CDIH)=20.640     E(NOE )=26.890     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1732.416        E(kin)=765.248       temperature=954.375    |
 | Etotal =967.168    grad(E)=108.104    E(BOND)=324.305    E(ANGL)=459.702    |
 | E(IMPR)=120.771    E(VDW )=16.707     E(CDIH)=16.880     E(NOE )=28.803     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1691.392        E(kin)=834.671       temperature=1040.956   |
 | Etotal =856.721    grad(E)=99.516     E(BOND)=343.601    E(ANGL)=361.064    |
 | E(IMPR)=99.117     E(VDW )=19.386     E(CDIH)=14.952     E(NOE )=18.601     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1701.373        E(kin)=785.660       temperature=979.831    |
 | Etotal =915.713    grad(E)=102.510    E(BOND)=346.401    E(ANGL)=416.821    |
 | E(IMPR)=98.299     E(VDW )=20.380     E(CDIH)=18.974     E(NOE )=14.838     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1697.956        E(kin)=787.949       temperature=982.686    |
 | Etotal =910.007    grad(E)=101.547    E(BOND)=297.886    E(ANGL)=446.116    |
 | E(IMPR)=109.223    E(VDW )=22.714     E(CDIH)=15.455     E(NOE )=18.614     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1718.168        E(kin)=758.394       temperature=945.827    |
 | Etotal =959.774    grad(E)=102.233    E(BOND)=331.565    E(ANGL)=475.785    |
 | E(IMPR)=101.149    E(VDW )=25.856     E(CDIH)=10.917     E(NOE )=14.501     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1691.809        E(kin)=827.287       temperature=1031.747   |
 | Etotal =864.521    grad(E)=96.559     E(BOND)=292.005    E(ANGL)=412.708    |
 | E(IMPR)=100.534    E(VDW )=26.972     E(CDIH)=11.481     E(NOE )=20.821     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1675.301        E(kin)=816.913       temperature=1018.809   |
 | Etotal =858.388    grad(E)=95.231     E(BOND)=294.641    E(ANGL)=383.939    |
 | E(IMPR)=115.303    E(VDW )=25.194     E(CDIH)=12.372     E(NOE )=26.939     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1671.426        E(kin)=811.960       temperature=1012.632   |
 | Etotal =859.466    grad(E)=95.873     E(BOND)=270.698    E(ANGL)=419.440    |
 | E(IMPR)=111.464    E(VDW )=23.087     E(CDIH)=10.948     E(NOE )=23.829     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1680.230        E(kin)=729.614       temperature=909.934    |
 | Etotal =950.617    grad(E)=100.864    E(BOND)=341.511    E(ANGL)=424.085    |
 | E(IMPR)=126.087    E(VDW )=20.885     E(CDIH)=12.013     E(NOE )=26.036     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1694.045        E(kin)=824.968       temperature=1028.854   |
 | Etotal =869.077    grad(E)=99.150     E(BOND)=297.170    E(ANGL)=407.943    |
 | E(IMPR)=104.506    E(VDW )=19.332     E(CDIH)=8.812      E(NOE )=31.312     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1713.127        E(kin)=808.092       temperature=1007.808   |
 | Etotal =905.035    grad(E)=98.365     E(BOND)=291.626    E(ANGL)=437.734    |
 | E(IMPR)=122.883    E(VDW )=18.935     E(CDIH)=11.797     E(NOE )=22.061     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1687.282        E(kin)=808.354       temperature=1008.134   |
 | Etotal =878.928    grad(E)=96.294     E(BOND)=273.660    E(ANGL)=456.101    |
 | E(IMPR)=98.867     E(VDW )=17.942     E(CDIH)=10.734     E(NOE )=21.624     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1697.204        E(kin)=803.349       temperature=1001.893   |
 | Etotal =893.855    grad(E)=100.959    E(BOND)=302.999    E(ANGL)=437.783    |
 | E(IMPR)=97.489     E(VDW )=18.294     E(CDIH)=11.943     E(NOE )=25.347     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1676.286        E(kin)=815.983       temperature=1017.648   |
 | Etotal =860.303    grad(E)=94.983     E(BOND)=325.192    E(ANGL)=375.036    |
 | E(IMPR)=98.584     E(VDW )=19.031     E(CDIH)=9.282      E(NOE )=33.179     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1696.962        E(kin)=810.674       temperature=1011.027   |
 | Etotal =886.288    grad(E)=96.803     E(BOND)=302.870    E(ANGL)=400.798    |
 | E(IMPR)=123.495    E(VDW )=19.686     E(CDIH)=13.797     E(NOE )=25.642     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1686.317        E(kin)=829.027       temperature=1033.916   |
 | Etotal =857.291    grad(E)=98.745     E(BOND)=294.381    E(ANGL)=391.824    |
 | E(IMPR)=107.229    E(VDW )=18.978     E(CDIH)=23.531     E(NOE )=21.347     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1691.599        E(kin)=803.950       temperature=1002.642   |
 | Etotal =887.649    grad(E)=101.473    E(BOND)=331.802    E(ANGL)=399.682    |
 | E(IMPR)=96.454     E(VDW )=16.889     E(CDIH)=22.729     E(NOE )=20.092     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1691.341        E(kin)=818.413       temperature=1020.679   |
 | Etotal =872.928    grad(E)=101.155    E(BOND)=303.824    E(ANGL)=408.341    |
 | E(IMPR)=104.099    E(VDW )=15.197     E(CDIH)=15.416     E(NOE )=26.051     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1714.098        E(kin)=833.883       temperature=1039.973   |
 | Etotal =880.215    grad(E)=99.910     E(BOND)=320.311    E(ANGL)=393.331    |
 | E(IMPR)=106.902    E(VDW )=14.135     E(CDIH)=11.301     E(NOE )=34.234     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1722.839        E(kin)=811.743       temperature=1012.361   |
 | Etotal =911.096    grad(E)=104.441    E(BOND)=302.126    E(ANGL)=421.271    |
 | E(IMPR)=120.804    E(VDW )=13.685     E(CDIH)=15.607     E(NOE )=37.603     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1701.489        E(kin)=824.584       temperature=1028.376   |
 | Etotal =876.904    grad(E)=101.935    E(BOND)=308.343    E(ANGL)=379.155    |
 | E(IMPR)=121.915    E(VDW )=14.965     E(CDIH)=18.711     E(NOE )=33.815     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1708.667        E(kin)=787.310       temperature=981.889    |
 | Etotal =921.357    grad(E)=104.918    E(BOND)=283.321    E(ANGL)=471.391    |
 | E(IMPR)=111.207    E(VDW )=15.389     E(CDIH)=19.565     E(NOE )=20.484     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1717.123        E(kin)=771.073       temperature=961.640    |
 | Etotal =946.050    grad(E)=104.904    E(BOND)=337.353    E(ANGL)=441.661    |
 | E(IMPR)=113.919    E(VDW )=16.804     E(CDIH)=12.739     E(NOE )=23.573     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1707.074        E(kin)=855.568       temperature=1067.017   |
 | Etotal =851.506    grad(E)=95.448     E(BOND)=277.231    E(ANGL)=401.508    |
 | E(IMPR)=112.349    E(VDW )=19.306     E(CDIH)=17.143     E(NOE )=23.969     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1696.884        E(kin)=804.529       temperature=1003.364   |
 | Etotal =892.355    grad(E)=95.077     E(BOND)=312.409    E(ANGL)=412.956    |
 | E(IMPR)=107.148    E(VDW )=20.342     E(CDIH)=18.718     E(NOE )=20.782     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1718.126        E(kin)=810.506       temperature=1010.818   |
 | Etotal =907.621    grad(E)=105.529    E(BOND)=308.989    E(ANGL)=418.579    |
 | E(IMPR)=122.936    E(VDW )=20.786     E(CDIH)=16.108     E(NOE )=20.222     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1702.849        E(kin)=842.388       temperature=1050.580   |
 | Etotal =860.461    grad(E)=96.939     E(BOND)=236.829    E(ANGL)=439.424    |
 | E(IMPR)=113.595    E(VDW )=20.504     E(CDIH)=19.682     E(NOE )=30.427     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1730.002        E(kin)=794.700       temperature=991.106    |
 | Etotal =935.302    grad(E)=104.433    E(BOND)=335.207    E(ANGL)=431.492    |
 | E(IMPR)=104.423    E(VDW )=21.029     E(CDIH)=14.864     E(NOE )=28.287     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1700.064        E(kin)=826.199       temperature=1030.389   |
 | Etotal =873.865    grad(E)=98.704     E(BOND)=329.564    E(ANGL)=379.590    |
 | E(IMPR)=111.923    E(VDW )=22.452     E(CDIH)=16.828     E(NOE )=13.508     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1717.954        E(kin)=776.284       temperature=968.139    |
 | Etotal =941.670    grad(E)=103.682    E(BOND)=322.922    E(ANGL)=417.193    |
 | E(IMPR)=137.681    E(VDW )=24.059     E(CDIH)=17.866     E(NOE )=21.949     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1709.484        E(kin)=838.815       temperature=1046.124   |
 | Etotal =870.669    grad(E)=97.128     E(BOND)=262.469    E(ANGL)=426.841    |
 | E(IMPR)=119.431    E(VDW )=21.477     E(CDIH)=17.748     E(NOE )=22.703     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1700.906        E(kin)=821.226       temperature=1024.187   |
 | Etotal =879.680    grad(E)=99.359     E(BOND)=301.104    E(ANGL)=417.039    |
 | E(IMPR)=101.853    E(VDW )=20.434     E(CDIH)=11.038     E(NOE )=28.211     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1741.846        E(kin)=789.170       temperature=984.209    |
 | Etotal =952.676    grad(E)=100.027    E(BOND)=338.694    E(ANGL)=422.536    |
 | E(IMPR)=129.180    E(VDW )=19.927     E(CDIH)=14.491     E(NOE )=27.848     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1722.749        E(kin)=827.318       temperature=1031.785   |
 | Etotal =895.431    grad(E)=102.011    E(BOND)=290.001    E(ANGL)=428.216    |
 | E(IMPR)=117.209    E(VDW )=19.481     E(CDIH)=20.849     E(NOE )=19.675     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1691.576        E(kin)=841.357       temperature=1049.294   |
 | Etotal =850.219    grad(E)=99.035     E(BOND)=296.176    E(ANGL)=384.162    |
 | E(IMPR)=124.038    E(VDW )=18.583     E(CDIH)=15.725     E(NOE )=11.536     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1717.251        E(kin)=745.245       temperature=929.428    |
 | Etotal =972.006    grad(E)=111.254    E(BOND)=345.091    E(ANGL)=453.741    |
 | E(IMPR)=119.843    E(VDW )=19.081     E(CDIH)=18.082     E(NOE )=16.168     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1695.773        E(kin)=850.187       temperature=1060.306   |
 | Etotal =845.586    grad(E)=100.811    E(BOND)=284.228    E(ANGL)=379.676    |
 | E(IMPR)=126.387    E(VDW )=19.363     E(CDIH)=13.650     E(NOE )=22.282     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1702.214        E(kin)=783.222       temperature=976.791    |
 | Etotal =918.992    grad(E)=103.054    E(BOND)=340.043    E(ANGL)=404.525    |
 | E(IMPR)=118.210    E(VDW )=18.173     E(CDIH)=15.390     E(NOE )=22.651     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1677.170        E(kin)=853.520       temperature=1064.463   |
 | Etotal =823.651    grad(E)=95.811     E(BOND)=281.669    E(ANGL)=383.328    |
 | E(IMPR)=103.012    E(VDW )=17.607     E(CDIH)=18.563     E(NOE )=19.471     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1712.359        E(kin)=766.607       temperature=956.070    |
 | Etotal =945.753    grad(E)=103.472    E(BOND)=332.453    E(ANGL)=466.163    |
 | E(IMPR)=95.772     E(VDW )=17.478     E(CDIH)=19.200     E(NOE )=14.686     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1715.717        E(kin)=817.221       temperature=1019.192   |
 | Etotal =898.496    grad(E)=102.064    E(BOND)=307.598    E(ANGL)=419.861    |
 | E(IMPR)=109.074    E(VDW )=17.496     E(CDIH)=24.733     E(NOE )=19.735     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1699.693        E(kin)=844.995       temperature=1053.832   |
 | Etotal =854.698    grad(E)=93.314     E(BOND)=266.295    E(ANGL)=413.688    |
 | E(IMPR)=105.973    E(VDW )=17.048     E(CDIH)=30.837     E(NOE )=20.859     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1720.086        E(kin)=810.920       temperature=1011.335   |
 | Etotal =909.166    grad(E)=99.907     E(BOND)=279.043    E(ANGL)=449.586    |
 | E(IMPR)=105.093    E(VDW )=17.172     E(CDIH)=29.927     E(NOE )=28.345     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1715.548        E(kin)=821.415       temperature=1024.423   |
 | Etotal =894.134    grad(E)=106.576    E(BOND)=283.270    E(ANGL)=438.322    |
 | E(IMPR)=124.210    E(VDW )=16.831     E(CDIH)=15.308     E(NOE )=16.192     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1708.542        E(kin)=777.487       temperature=969.639    |
 | Etotal =931.055    grad(E)=103.937    E(BOND)=318.249    E(ANGL)=449.415    |
 | E(IMPR)=116.668    E(VDW )=17.499     E(CDIH)=11.352     E(NOE )=17.872     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1689.028        E(kin)=788.742       temperature=983.676    |
 | Etotal =900.286    grad(E)=103.723    E(BOND)=270.634    E(ANGL)=458.751    |
 | E(IMPR)=126.523    E(VDW )=17.046     E(CDIH)=7.990      E(NOE )=19.342     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1702.942        E(kin)=786.619       temperature=981.028    |
 | Etotal =916.323    grad(E)=105.459    E(BOND)=325.080    E(ANGL)=428.718    |
 | E(IMPR)=111.749    E(VDW )=16.965     E(CDIH)=11.143     E(NOE )=22.669     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1692.634        E(kin)=734.435       temperature=915.947    |
 | Etotal =958.198    grad(E)=102.765    E(BOND)=324.962    E(ANGL)=455.310    |
 | E(IMPR)=120.526    E(VDW )=15.488     E(CDIH)=16.960     E(NOE )=24.951     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1707.311        E(kin)=741.174       temperature=924.351    |
 | Etotal =966.138    grad(E)=108.202    E(BOND)=348.009    E(ANGL)=437.770    |
 | E(IMPR)=129.453    E(VDW )=13.589     E(CDIH)=19.339     E(NOE )=17.978     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1687.689        E(kin)=806.595       temperature=1005.940   |
 | Etotal =881.095    grad(E)=99.809     E(BOND)=306.260    E(ANGL)=413.406    |
 | E(IMPR)=106.275    E(VDW )=13.660     E(CDIH)=15.721     E(NOE )=25.772     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1694.368        E(kin)=789.726       temperature=984.902    |
 | Etotal =904.642    grad(E)=101.499    E(BOND)=333.060    E(ANGL)=395.158    |
 | E(IMPR)=123.010    E(VDW )=13.546     E(CDIH)=16.296     E(NOE )=23.571     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1698.440        E(kin)=826.194       temperature=1030.384   |
 | Etotal =872.246    grad(E)=96.142     E(BOND)=304.863    E(ANGL)=415.001    |
 | E(IMPR)=89.553     E(VDW )=13.770     E(CDIH)=12.658     E(NOE )=36.399     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1695.508        E(kin)=829.930       temperature=1035.043   |
 | Etotal =865.578    grad(E)=98.064     E(BOND)=280.433    E(ANGL)=437.713    |
 | E(IMPR)=106.386    E(VDW )=14.659     E(CDIH)=9.487      E(NOE )=16.900     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1706.077        E(kin)=786.488       temperature=980.864    |
 | Etotal =919.589    grad(E)=101.944    E(BOND)=340.870    E(ANGL)=413.912    |
 | E(IMPR)=116.385    E(VDW )=14.019     E(CDIH)=11.221     E(NOE )=23.183     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2165.321        E(kin)=801.474       temperature=999.555    |
 | Etotal =1363.847   grad(E)=110.016    E(BOND)=310.791    E(ANGL)=422.939    |
 | E(IMPR)=115.017    E(VDW )=8.050      E(CDIH)=478.059    E(NOE )=28.991     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1601.668        E(kin)=784.779       temperature=978.733    |
 | Etotal =816.889    grad(E)=90.761     E(BOND)=234.835    E(ANGL)=381.939    |
 | E(IMPR)=111.127    E(VDW )=18.399     E(CDIH)=16.834     E(NOE )=53.754     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03025     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1608.136        E(kin)=784.779       temperature=978.733    |
 | Etotal =823.357    grad(E)=90.765     E(BOND)=234.835    E(ANGL)=381.939    |
 | E(IMPR)=111.127    E(VDW )=24.867     E(CDIH)=16.834     E(NOE )=53.754     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1556.755        E(kin)=724.144       temperature=903.112    |
 | Etotal =832.611    grad(E)=90.103     E(BOND)=241.197    E(ANGL)=390.194    |
 | E(IMPR)=102.481    E(VDW )=16.802     E(CDIH)=27.348     E(NOE )=54.590     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00346     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1562.398        E(kin)=724.144       temperature=903.112    |
 | Etotal =838.254    grad(E)=90.102     E(BOND)=241.197    E(ANGL)=390.194    |
 | E(IMPR)=102.481    E(VDW )=22.444     E(CDIH)=27.348     E(NOE )=54.590     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1458.762        E(kin)=684.612       temperature=853.810    |
 | Etotal =774.150    grad(E)=93.260     E(BOND)=245.744    E(ANGL)=358.152    |
 | E(IMPR)=89.777     E(VDW )=17.945     E(CDIH)=30.316     E(NOE )=32.216     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00448     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1464.691        E(kin)=684.612       temperature=853.810    |
 | Etotal =780.080    grad(E)=93.264     E(BOND)=245.744    E(ANGL)=358.152    |
 | E(IMPR)=89.777     E(VDW )=23.874     E(CDIH)=30.316     E(NOE )=32.216     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1411.580        E(kin)=633.801       temperature=790.441    |
 | Etotal =777.779    grad(E)=88.305     E(BOND)=219.919    E(ANGL)=345.832    |
 | E(IMPR)=91.297     E(VDW )=24.807     E(CDIH)=55.647     E(NOE )=40.277     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988052     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1419.803        E(kin)=633.801       temperature=790.441    |
 | Etotal =786.002    grad(E)=88.311     E(BOND)=219.919    E(ANGL)=345.832    |
 | E(IMPR)=91.297     E(VDW )=33.029     E(CDIH)=55.647     E(NOE )=40.277     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1350.283        E(kin)=601.918       temperature=750.679    |
 | Etotal =748.365    grad(E)=85.253     E(BOND)=225.695    E(ANGL)=341.415    |
 | E(IMPR)=74.311     E(VDW )=25.646     E(CDIH)=16.804     E(NOE )=64.496     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00091     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1358.574        E(kin)=601.918       temperature=750.679    |
 | Etotal =756.656    grad(E)=85.255     E(BOND)=225.695    E(ANGL)=341.415    |
 | E(IMPR)=74.311     E(VDW )=33.937     E(CDIH)=16.804     E(NOE )=64.496     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1254.365        E(kin)=534.495       temperature=666.592    |
 | Etotal =719.871    grad(E)=84.301     E(BOND)=228.677    E(ANGL)=295.097    |
 | E(IMPR)=73.876     E(VDW )=28.465     E(CDIH)=38.001     E(NOE )=55.755     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.952274     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1263.144        E(kin)=534.495       temperature=666.592    |
 | Etotal =728.650    grad(E)=84.304     E(BOND)=228.677    E(ANGL)=295.097    |
 | E(IMPR)=73.876     E(VDW )=37.244     E(CDIH)=38.001     E(NOE )=55.755     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1162.663        E(kin)=523.763       temperature=653.208    |
 | Etotal =638.900    grad(E)=82.391     E(BOND)=189.547    E(ANGL)=280.316    |
 | E(IMPR)=61.251     E(VDW )=23.236     E(CDIH)=14.615     E(NOE )=69.935     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00494     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1168.787        E(kin)=523.763       temperature=653.208    |
 | Etotal =645.024    grad(E)=82.395     E(BOND)=189.547    E(ANGL)=280.316    |
 | E(IMPR)=61.251     E(VDW )=29.360     E(CDIH)=14.615     E(NOE )=69.935     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1108.151        E(kin)=474.519       temperature=591.794    |
 | Etotal =633.632    grad(E)=77.842     E(BOND)=161.618    E(ANGL)=282.433    |
 | E(IMPR)=77.985     E(VDW )=23.128     E(CDIH)=6.998      E(NOE )=81.470     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986323     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1114.275        E(kin)=474.519       temperature=591.794    |
 | Etotal =639.756    grad(E)=77.860     E(BOND)=161.618    E(ANGL)=282.433    |
 | E(IMPR)=77.985     E(VDW )=29.251     E(CDIH)=6.998      E(NOE )=81.470     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1014.010        E(kin)=447.864       temperature=558.552    |
 | Etotal =566.145    grad(E)=71.264     E(BOND)=154.414    E(ANGL)=243.714    |
 | E(IMPR)=66.426     E(VDW )=31.714     E(CDIH)=13.020     E(NOE )=56.857     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01555     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1022.014        E(kin)=447.864       temperature=558.552    |
 | Etotal =574.150    grad(E)=71.283     E(BOND)=154.414    E(ANGL)=243.714    |
 | E(IMPR)=66.426     E(VDW )=39.719     E(CDIH)=13.020     E(NOE )=56.857     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=923.575         E(kin)=404.101       temperature=503.972    |
 | Etotal =519.474    grad(E)=70.366     E(BOND)=151.448    E(ANGL)=212.826    |
 | E(IMPR)=50.827     E(VDW )=34.427     E(CDIH)=20.148     E(NOE )=49.798     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00794     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=932.222         E(kin)=404.101       temperature=503.972    |
 | Etotal =528.121    grad(E)=70.375     E(BOND)=151.448    E(ANGL)=212.826    |
 | E(IMPR)=50.827     E(VDW )=43.074     E(CDIH)=20.148     E(NOE )=49.798     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=848.853         E(kin)=350.119       temperature=436.649    |
 | Etotal =498.734    grad(E)=66.984     E(BOND)=116.789    E(ANGL)=221.404    |
 | E(IMPR)=52.030     E(VDW )=39.325     E(CDIH)=21.373     E(NOE )=47.813     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.970330     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=858.478         E(kin)=350.119       temperature=436.649    |
 | Etotal =508.359    grad(E)=67.018     E(BOND)=116.789    E(ANGL)=221.404    |
 | E(IMPR)=52.030     E(VDW )=48.950     E(CDIH)=21.373     E(NOE )=47.813     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=755.260         E(kin)=342.238       temperature=426.821    |
 | Etotal =413.022    grad(E)=61.656     E(BOND)=111.583    E(ANGL)=153.879    |
 | E(IMPR)=45.485     E(VDW )=30.387     E(CDIH)=14.565     E(NOE )=57.124     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06705     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=760.745         E(kin)=342.238       temperature=426.821    |
 | Etotal =418.507    grad(E)=61.684     E(BOND)=111.583    E(ANGL)=153.879    |
 | E(IMPR)=45.485     E(VDW )=35.872     E(CDIH)=14.565     E(NOE )=57.124     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=679.842         E(kin)=270.706       temperature=337.609    |
 | Etotal =409.136    grad(E)=59.821     E(BOND)=100.427    E(ANGL)=168.578    |
 | E(IMPR)=42.640     E(VDW )=28.261     E(CDIH)=23.452     E(NOE )=45.778     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.964598     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=683.452         E(kin)=270.706       temperature=337.609    |
 | Etotal =412.746    grad(E)=59.824     E(BOND)=100.427    E(ANGL)=168.578    |
 | E(IMPR)=42.640     E(VDW )=31.872     E(CDIH)=23.452     E(NOE )=45.778     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=601.440         E(kin)=224.570       temperature=280.071    |
 | Etotal =376.870    grad(E)=55.681     E(BOND)=96.702     E(ANGL)=147.551    |
 | E(IMPR)=41.635     E(VDW )=20.685     E(CDIH)=16.863     E(NOE )=53.434     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.933571     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=603.489         E(kin)=224.570       temperature=280.071    |
 | Etotal =378.919    grad(E)=55.686     E(BOND)=96.702     E(ANGL)=147.551    |
 | E(IMPR)=41.635     E(VDW )=22.734     E(CDIH)=16.863     E(NOE )=53.434     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=517.207         E(kin)=196.081       temperature=244.541    |
 | Etotal =321.126    grad(E)=49.420     E(BOND)=71.722     E(ANGL)=126.273    |
 | E(IMPR)=32.753     E(VDW )=19.902     E(CDIH)=19.843     E(NOE )=50.632     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.978164     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=518.513         E(kin)=196.081       temperature=244.541    |
 | Etotal =322.432    grad(E)=49.413     E(BOND)=71.722     E(ANGL)=126.273    |
 | E(IMPR)=32.753     E(VDW )=21.208     E(CDIH)=19.843     E(NOE )=50.632     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=430.535         E(kin)=157.499       temperature=196.424    |
 | Etotal =273.035    grad(E)=46.707     E(BOND)=66.751     E(ANGL)=89.781     |
 | E(IMPR)=24.532     E(VDW )=10.373     E(CDIH)=8.480      E(NOE )=73.119     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982121     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=429.865         E(kin)=157.499       temperature=196.424    |
 | Etotal =272.366    grad(E)=46.693     E(BOND)=66.751     E(ANGL)=89.781     |
 | E(IMPR)=24.532     E(VDW )=9.703      E(CDIH)=8.480      E(NOE )=73.119     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=354.311         E(kin)=120.090       temperature=149.769    |
 | Etotal =234.222    grad(E)=40.666     E(BOND)=50.239     E(ANGL)=79.289     |
 | E(IMPR)=18.901     E(VDW )=10.858     E(CDIH)=13.174     E(NOE )=61.761     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.998461     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=352.704         E(kin)=120.090       temperature=149.769    |
 | Etotal =232.614    grad(E)=40.663     E(BOND)=50.239     E(ANGL)=79.289     |
 | E(IMPR)=18.901     E(VDW )=9.250      E(CDIH)=13.174     E(NOE )=61.761     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=265.409         E(kin)=77.456        temperature=96.599     |
 | Etotal =187.953    grad(E)=33.019     E(BOND)=41.368     E(ANGL)=54.013     |
 | E(IMPR)=11.115     E(VDW )=4.282      E(CDIH)=13.424     E(NOE )=63.751     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.965991     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =132.316    grad(E)=3.406      E(BOND)=5.062      E(ANGL)=22.075     |
 | E(IMPR)=3.504      E(VDW )=29.334     E(CDIH)=10.914     E(NOE )=61.427     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.100    grad(E)=2.006      E(BOND)=4.749      E(ANGL)=22.447     |
 | E(IMPR)=3.228      E(VDW )=25.328     E(CDIH)=12.064     E(NOE )=59.283     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =124.421    grad(E)=1.926      E(BOND)=4.406      E(ANGL)=23.619     |
 | E(IMPR)=3.076      E(VDW )=23.778     E(CDIH)=11.748     E(NOE )=57.795     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.272    grad(E)=1.330      E(BOND)=3.904      E(ANGL)=24.094     |
 | E(IMPR)=3.126      E(VDW )=22.386     E(CDIH)=11.080     E(NOE )=57.681     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.514    grad(E)=1.462      E(BOND)=4.508      E(ANGL)=23.215     |
 | E(IMPR)=3.278      E(VDW )=21.789     E(CDIH)=10.292     E(NOE )=57.433     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.879    grad(E)=1.415      E(BOND)=4.373      E(ANGL)=22.414     |
 | E(IMPR)=3.387      E(VDW )=20.671     E(CDIH)=10.327     E(NOE )=57.708     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.604    grad(E)=1.014      E(BOND)=3.997      E(ANGL)=21.699     |
 | E(IMPR)=3.220      E(VDW )=19.699     E(CDIH)=11.383     E(NOE )=57.605     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.942    grad(E)=0.611      E(BOND)=3.737      E(ANGL)=20.490     |
 | E(IMPR)=3.234      E(VDW )=19.850     E(CDIH)=11.950     E(NOE )=57.680     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.459    grad(E)=0.706      E(BOND)=3.573      E(ANGL)=20.356     |
 | E(IMPR)=3.223      E(VDW )=19.210     E(CDIH)=11.575     E(NOE )=58.523     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.116    grad(E)=0.830      E(BOND)=3.659      E(ANGL)=20.144     |
 | E(IMPR)=3.165      E(VDW )=18.962     E(CDIH)=11.355     E(NOE )=58.831     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0001 -----------------------
 | Etotal =115.554    grad(E)=0.832      E(BOND)=3.801      E(ANGL)=20.175     |
 | E(IMPR)=3.220      E(VDW )=18.820     E(CDIH)=11.284     E(NOE )=58.253     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.220    grad(E)=0.522      E(BOND)=3.781      E(ANGL)=20.240     |
 | E(IMPR)=3.253      E(VDW )=18.492     E(CDIH)=11.004     E(NOE )=58.451     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.745    grad(E)=0.849      E(BOND)=3.701      E(ANGL)=20.483     |
 | E(IMPR)=3.175      E(VDW )=17.557     E(CDIH)=10.635     E(NOE )=59.193     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.040    grad(E)=0.957      E(BOND)=3.625      E(ANGL)=20.491     |
 | E(IMPR)=3.292      E(VDW )=16.753     E(CDIH)=10.696     E(NOE )=59.183     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.538    grad(E)=0.693      E(BOND)=3.638      E(ANGL)=20.589     |
 | E(IMPR)=3.151      E(VDW )=16.105     E(CDIH)=10.552     E(NOE )=59.503     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.073    grad(E)=0.657      E(BOND)=3.645      E(ANGL)=20.179     |
 | E(IMPR)=3.257      E(VDW )=16.051     E(CDIH)=10.280     E(NOE )=59.660     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.800    grad(E)=0.603      E(BOND)=3.734      E(ANGL)=20.068     |
 | E(IMPR)=3.172      E(VDW )=15.790     E(CDIH)=10.332     E(NOE )=59.704     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.465    grad(E)=0.508      E(BOND)=3.541      E(ANGL)=20.077     |
 | E(IMPR)=3.181      E(VDW )=15.225     E(CDIH)=10.301     E(NOE )=60.141     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.284    grad(E)=0.390      E(BOND)=3.530      E(ANGL)=20.199     |
 | E(IMPR)=3.154      E(VDW )=15.152     E(CDIH)=10.217     E(NOE )=60.033     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.127    grad(E)=0.449      E(BOND)=3.573      E(ANGL)=20.153     |
 | E(IMPR)=3.219      E(VDW )=15.170     E(CDIH)=10.222     E(NOE )=59.791     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.967    grad(E)=0.408      E(BOND)=3.565      E(ANGL)=20.107     |
 | E(IMPR)=3.221      E(VDW )=15.102     E(CDIH)=10.199     E(NOE )=59.773     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.800    grad(E)=0.437      E(BOND)=3.571      E(ANGL)=20.114     |
 | E(IMPR)=3.216      E(VDW )=15.010     E(CDIH)=10.105     E(NOE )=59.785     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.502    grad(E)=0.476      E(BOND)=3.555      E(ANGL)=20.107     |
 | E(IMPR)=3.169      E(VDW )=14.751     E(CDIH)=10.375     E(NOE )=59.545     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.319    grad(E)=0.565      E(BOND)=3.473      E(ANGL)=20.119     |
 | E(IMPR)=3.182      E(VDW )=14.712     E(CDIH)=10.409     E(NOE )=59.424     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.126    grad(E)=0.605      E(BOND)=3.517      E(ANGL)=20.035     |
 | E(IMPR)=3.259      E(VDW )=14.763     E(CDIH)=10.370     E(NOE )=59.181     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.912    grad(E)=0.507      E(BOND)=3.438      E(ANGL)=19.668     |
 | E(IMPR)=3.148      E(VDW )=14.827     E(CDIH)=10.387     E(NOE )=59.445     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.796    grad(E)=0.292      E(BOND)=3.396      E(ANGL)=19.553     |
 | E(IMPR)=3.157      E(VDW )=14.776     E(CDIH)=10.323     E(NOE )=59.590     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.721    grad(E)=0.349      E(BOND)=3.417      E(ANGL)=19.660     |
 | E(IMPR)=3.158      E(VDW )=14.788     E(CDIH)=10.327     E(NOE )=59.371     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.664    grad(E)=0.265      E(BOND)=3.375      E(ANGL)=19.679     |
 | E(IMPR)=3.148      E(VDW )=14.702     E(CDIH)=10.373     E(NOE )=59.388     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.592    grad(E)=0.382      E(BOND)=3.453      E(ANGL)=19.613     |
 | E(IMPR)=3.154      E(VDW )=14.669     E(CDIH)=10.309     E(NOE )=59.394     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.496    grad(E)=0.330      E(BOND)=3.449      E(ANGL)=19.589     |
 | E(IMPR)=3.192      E(VDW )=14.859     E(CDIH)=10.171     E(NOE )=59.236     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.402    grad(E)=0.459      E(BOND)=3.409      E(ANGL)=19.664     |
 | E(IMPR)=3.173      E(VDW )=14.871     E(CDIH)=10.225     E(NOE )=59.061     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.299    grad(E)=0.371      E(BOND)=3.374      E(ANGL)=19.571     |
 | E(IMPR)=3.169      E(VDW )=14.975     E(CDIH)=10.296     E(NOE )=58.914     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.209    grad(E)=0.313      E(BOND)=3.388      E(ANGL)=19.694     |
 | E(IMPR)=3.178      E(VDW )=14.932     E(CDIH)=10.216     E(NOE )=58.801     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.161    grad(E)=0.195      E(BOND)=3.339      E(ANGL)=19.635     |
 | E(IMPR)=3.171      E(VDW )=15.005     E(CDIH)=10.204     E(NOE )=58.808     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.114    grad(E)=0.327      E(BOND)=3.372      E(ANGL)=19.581     |
 | E(IMPR)=3.154      E(VDW )=15.054     E(CDIH)=10.300     E(NOE )=58.653     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.056    grad(E)=0.291      E(BOND)=3.411      E(ANGL)=19.585     |
 | E(IMPR)=3.166      E(VDW )=15.081     E(CDIH)=10.398     E(NOE )=58.414     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.008    grad(E)=0.196      E(BOND)=3.378      E(ANGL)=19.607     |
 | E(IMPR)=3.120      E(VDW )=15.064     E(CDIH)=10.496     E(NOE )=58.344     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.961    grad(E)=0.248      E(BOND)=3.355      E(ANGL)=19.550     |
 | E(IMPR)=3.119      E(VDW )=15.046     E(CDIH)=10.527     E(NOE )=58.364     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.899    grad(E)=0.279      E(BOND)=3.316      E(ANGL)=19.499     |
 | E(IMPR)=3.076      E(VDW )=15.013     E(CDIH)=10.511     E(NOE )=58.485     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.130 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.130  E(NOE)=  43.979

 NOEPRI: RMS diff. =   0.086,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.086,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.859484E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.255  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.810
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.210  Energy=    0.034 C=    1.000 Equil=  -31.762 Delta=  -10.552
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.681
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.68112     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.003
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.349157E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.508
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.508048     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.376
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.375784     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_3.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_3.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.190837089E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.11195      0.05458      0.27896
         ang. mom. [amu A/ps]  :  10281.59221 -28613.48459 -25346.89742
         kin. ener. [Kcal/mol] :      3.00029
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1577.246        E(kin)=797.717       temperature=994.869    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1993.404        E(kin)=793.339       temperature=989.408    |
 | Etotal =1200.065   grad(E)=58.566     E(BOND)=227.846    E(ANGL)=380.969    |
 | E(IMPR)=118.082    E(VDW )=10.476     E(CDIH)=140.246    E(NOE )=322.446    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1878.914        E(kin)=842.586       temperature=1050.827   |
 | Etotal =1036.328   grad(E)=55.925     E(BOND)=202.640    E(ANGL)=374.968    |
 | E(IMPR)=88.822     E(VDW )=14.750     E(CDIH)=112.741    E(NOE )=242.406    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1796.497        E(kin)=777.628       temperature=969.815    |
 | Etotal =1018.869   grad(E)=56.908     E(BOND)=208.236    E(ANGL)=395.515    |
 | E(IMPR)=94.478     E(VDW )=15.385     E(CDIH)=94.902     E(NOE )=210.353    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1719.174        E(kin)=783.661       temperature=977.338    |
 | Etotal =935.513    grad(E)=54.519     E(BOND)=182.741    E(ANGL)=378.727    |
 | E(IMPR)=76.059     E(VDW )=16.397     E(CDIH)=91.433     E(NOE )=190.155    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1746.541        E(kin)=824.512       temperature=1028.286   |
 | Etotal =922.029    grad(E)=55.009     E(BOND)=187.918    E(ANGL)=340.567    |
 | E(IMPR)=89.549     E(VDW )=15.536     E(CDIH)=104.868    E(NOE )=183.592    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1692.655        E(kin)=824.565       temperature=1028.352   |
 | Etotal =868.090    grad(E)=53.343     E(BOND)=177.650    E(ANGL)=335.383    |
 | E(IMPR)=76.653     E(VDW )=18.361     E(CDIH)=93.454     E(NOE )=166.589    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1630.022        E(kin)=818.352       temperature=1020.603   |
 | Etotal =811.670    grad(E)=53.736     E(BOND)=184.484    E(ANGL)=345.121    |
 | E(IMPR)=61.723     E(VDW )=18.655     E(CDIH)=89.052     E(NOE )=112.635    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1671.195        E(kin)=793.177       temperature=989.206    |
 | Etotal =878.018    grad(E)=53.987     E(BOND)=204.660    E(ANGL)=342.907    |
 | E(IMPR)=92.209     E(VDW )=16.617     E(CDIH)=93.716     E(NOE )=127.908    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1678.651        E(kin)=831.074       temperature=1036.470   |
 | Etotal =847.577    grad(E)=51.728     E(BOND)=159.015    E(ANGL)=352.485    |
 | E(IMPR)=95.758     E(VDW )=18.638     E(CDIH)=100.806    E(NOE )=120.875    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1615.256        E(kin)=798.217       temperature=995.493    |
 | Etotal =817.039    grad(E)=54.083     E(BOND)=190.756    E(ANGL)=313.714    |
 | E(IMPR)=96.053     E(VDW )=19.885     E(CDIH)=89.882     E(NOE )=106.749    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1568.220        E(kin)=809.725       temperature=1009.844   |
 | Etotal =758.495    grad(E)=51.379     E(BOND)=190.979    E(ANGL)=366.978    |
 | E(IMPR)=71.124     E(VDW )=19.989     E(CDIH)=40.466     E(NOE )=68.958     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1561.692        E(kin)=822.030       temperature=1025.191   |
 | Etotal =739.662    grad(E)=50.173     E(BOND)=160.504    E(ANGL)=366.696    |
 | E(IMPR)=82.316     E(VDW )=19.522     E(CDIH)=38.477     E(NOE )=72.148     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1553.172        E(kin)=757.559       temperature=944.785    |
 | Etotal =795.614    grad(E)=53.239     E(BOND)=192.799    E(ANGL)=388.787    |
 | E(IMPR)=100.055    E(VDW )=17.637     E(CDIH)=40.373     E(NOE )=55.963     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1562.185        E(kin)=802.560       temperature=1000.909   |
 | Etotal =759.625    grad(E)=52.806     E(BOND)=167.183    E(ANGL)=333.566    |
 | E(IMPR)=97.070     E(VDW )=16.433     E(CDIH)=80.576     E(NOE )=64.797     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1572.423        E(kin)=794.249       temperature=990.543    |
 | Etotal =778.174    grad(E)=52.205     E(BOND)=196.669    E(ANGL)=346.164    |
 | E(IMPR)=89.171     E(VDW )=17.624     E(CDIH)=65.383     E(NOE )=63.162     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1538.946        E(kin)=799.368       temperature=996.928    |
 | Etotal =739.578    grad(E)=50.700     E(BOND)=162.227    E(ANGL)=366.401    |
 | E(IMPR)=88.877     E(VDW )=17.118     E(CDIH)=58.438     E(NOE )=46.517     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1546.906        E(kin)=809.510       temperature=1009.577   |
 | Etotal =737.396    grad(E)=51.389     E(BOND)=167.616    E(ANGL)=316.393    |
 | E(IMPR)=116.914    E(VDW )=18.295     E(CDIH)=68.556     E(NOE )=49.621     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1537.228        E(kin)=817.119       temperature=1019.065   |
 | Etotal =720.109    grad(E)=52.115     E(BOND)=192.735    E(ANGL)=339.564    |
 | E(IMPR)=76.518     E(VDW )=16.952     E(CDIH)=68.151     E(NOE )=26.189     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1513.800        E(kin)=768.480       temperature=958.406    |
 | Etotal =745.320    grad(E)=55.556     E(BOND)=175.670    E(ANGL)=370.123    |
 | E(IMPR)=110.484    E(VDW )=17.351     E(CDIH)=44.603     E(NOE )=27.089     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1529.633        E(kin)=801.226       temperature=999.245    |
 | Etotal =728.407    grad(E)=51.446     E(BOND)=178.529    E(ANGL)=384.015    |
 | E(IMPR)=85.405     E(VDW )=20.693     E(CDIH)=36.893     E(NOE )=22.871     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1485.716        E(kin)=810.899       temperature=1011.308   |
 | Etotal =674.817    grad(E)=51.158     E(BOND)=161.592    E(ANGL)=333.077    |
 | E(IMPR)=78.414     E(VDW )=27.480     E(CDIH)=38.428     E(NOE )=35.826     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1514.002        E(kin)=835.504       temperature=1041.994   |
 | Etotal =678.498    grad(E)=50.981     E(BOND)=187.438    E(ANGL)=329.441    |
 | E(IMPR)=62.499     E(VDW )=31.175     E(CDIH)=41.730     E(NOE )=26.215     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1555.491        E(kin)=815.887       temperature=1017.529   |
 | Etotal =739.604    grad(E)=54.070     E(BOND)=170.326    E(ANGL)=369.743    |
 | E(IMPR)=67.680     E(VDW )=34.000     E(CDIH)=48.378     E(NOE )=49.477     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1609.044        E(kin)=819.319       temperature=1021.809   |
 | Etotal =789.726    grad(E)=54.058     E(BOND)=196.352    E(ANGL)=369.444    |
 | E(IMPR)=102.160    E(VDW )=32.062     E(CDIH)=43.281     E(NOE )=46.427     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1533.742        E(kin)=809.809       temperature=1009.950   |
 | Etotal =723.933    grad(E)=54.231     E(BOND)=183.220    E(ANGL)=330.732    |
 | E(IMPR)=76.033     E(VDW )=32.309     E(CDIH)=62.748     E(NOE )=38.892     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1527.204        E(kin)=831.011       temperature=1036.391   |
 | Etotal =696.192    grad(E)=53.651     E(BOND)=199.878    E(ANGL)=322.032    |
 | E(IMPR)=77.953     E(VDW )=26.906     E(CDIH)=46.940     E(NOE )=22.483     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1515.221        E(kin)=835.104       temperature=1041.495   |
 | Etotal =680.118    grad(E)=54.599     E(BOND)=184.903    E(ANGL)=332.642    |
 | E(IMPR)=81.018     E(VDW )=21.803     E(CDIH)=30.174     E(NOE )=29.578     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1509.781        E(kin)=800.359       temperature=998.164    |
 | Etotal =709.422    grad(E)=53.149     E(BOND)=174.201    E(ANGL)=370.797    |
 | E(IMPR)=80.956     E(VDW )=20.595     E(CDIH)=24.819     E(NOE )=38.053     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1494.986        E(kin)=819.335       temperature=1021.829   |
 | Etotal =675.651    grad(E)=52.722     E(BOND)=187.725    E(ANGL)=325.554    |
 | E(IMPR)=66.997     E(VDW )=18.884     E(CDIH)=17.574     E(NOE )=58.918     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1493.446        E(kin)=795.152       temperature=991.669    |
 | Etotal =698.295    grad(E)=56.712     E(BOND)=208.023    E(ANGL)=283.273    |
 | E(IMPR)=102.871    E(VDW )=18.886     E(CDIH)=28.745     E(NOE )=56.496     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1535.723        E(kin)=777.776       temperature=969.999    |
 | Etotal =757.947    grad(E)=56.469     E(BOND)=214.506    E(ANGL)=343.808    |
 | E(IMPR)=81.163     E(VDW )=21.673     E(CDIH)=31.913     E(NOE )=64.884     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1540.332        E(kin)=793.184       temperature=989.215    |
 | Etotal =747.148    grad(E)=54.325     E(BOND)=186.859    E(ANGL)=352.129    |
 | E(IMPR)=75.158     E(VDW )=23.345     E(CDIH)=48.595     E(NOE )=61.063     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1548.410        E(kin)=802.572       temperature=1000.923   |
 | Etotal =745.838    grad(E)=54.613     E(BOND)=191.966    E(ANGL)=330.438    |
 | E(IMPR)=96.070     E(VDW )=26.056     E(CDIH)=44.528     E(NOE )=56.780     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1580.866        E(kin)=782.615       temperature=976.035    |
 | Etotal =798.251    grad(E)=57.261     E(BOND)=233.238    E(ANGL)=325.069    |
 | E(IMPR)=97.447     E(VDW )=29.794     E(CDIH)=48.704     E(NOE )=63.999     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1572.749        E(kin)=819.973       temperature=1022.625   |
 | Etotal =752.776    grad(E)=54.326     E(BOND)=195.611    E(ANGL)=338.271    |
 | E(IMPR)=102.607    E(VDW )=34.078     E(CDIH)=51.653     E(NOE )=30.556     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1578.192        E(kin)=791.389       temperature=986.977    |
 | Etotal =786.802    grad(E)=55.108     E(BOND)=221.579    E(ANGL)=348.680    |
 | E(IMPR)=95.004     E(VDW )=37.761     E(CDIH)=61.182     E(NOE )=22.596     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1600.973        E(kin)=847.707       temperature=1057.213   |
 | Etotal =753.267    grad(E)=54.639     E(BOND)=202.342    E(ANGL)=345.447    |
 | E(IMPR)=82.151     E(VDW )=39.368     E(CDIH)=62.615     E(NOE )=21.344     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1630.301        E(kin)=809.897       temperature=1010.059   |
 | Etotal =820.404    grad(E)=57.764     E(BOND)=216.824    E(ANGL)=380.711    |
 | E(IMPR)=96.697     E(VDW )=40.588     E(CDIH)=56.953     E(NOE )=28.630     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1614.634        E(kin)=798.374       temperature=995.688    |
 | Etotal =816.260    grad(E)=59.099     E(BOND)=197.751    E(ANGL)=396.366    |
 | E(IMPR)=105.192    E(VDW )=38.365     E(CDIH)=59.054     E(NOE )=19.532     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1536.959        E(kin)=754.496       temperature=940.965    |
 | Etotal =782.464    grad(E)=57.125     E(BOND)=212.825    E(ANGL)=373.986    |
 | E(IMPR)=87.584     E(VDW )=37.248     E(CDIH)=46.527     E(NOE )=24.294     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1565.299        E(kin)=802.972       temperature=1001.422   |
 | Etotal =762.327    grad(E)=58.945     E(BOND)=234.760    E(ANGL)=322.986    |
 | E(IMPR)=108.298    E(VDW )=38.240     E(CDIH)=45.728     E(NOE )=12.315     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1591.006        E(kin)=769.845       temperature=960.108    |
 | Etotal =821.162    grad(E)=59.648     E(BOND)=220.720    E(ANGL)=380.745    |
 | E(IMPR)=97.014     E(VDW )=43.305     E(CDIH)=58.100     E(NOE )=21.277     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1640.558        E(kin)=801.276       temperature=999.307    |
 | Etotal =839.282    grad(E)=56.346     E(BOND)=224.292    E(ANGL)=387.360    |
 | E(IMPR)=83.494     E(VDW )=44.759     E(CDIH)=77.588     E(NOE )=21.790     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1663.235        E(kin)=832.648       temperature=1038.433   |
 | Etotal =830.587    grad(E)=58.593     E(BOND)=229.090    E(ANGL)=413.423    |
 | E(IMPR)=60.472     E(VDW )=43.803     E(CDIH)=60.553     E(NOE )=23.245     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1587.071        E(kin)=826.126       temperature=1030.299   |
 | Etotal =760.944    grad(E)=53.207     E(BOND)=194.147    E(ANGL)=361.814    |
 | E(IMPR)=92.195     E(VDW )=40.901     E(CDIH)=59.669     E(NOE )=12.219     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1603.693        E(kin)=750.165       temperature=935.564    |
 | Etotal =853.528    grad(E)=61.316     E(BOND)=246.222    E(ANGL)=395.719    |
 | E(IMPR)=103.230    E(VDW )=37.760     E(CDIH)=52.466     E(NOE )=18.132     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1589.703        E(kin)=832.669       temperature=1038.459   |
 | Etotal =757.034    grad(E)=57.882     E(BOND)=218.127    E(ANGL)=343.669    |
 | E(IMPR)=63.699     E(VDW )=33.981     E(CDIH)=64.908     E(NOE )=32.651     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1572.484        E(kin)=776.195       temperature=968.027    |
 | Etotal =796.289    grad(E)=59.809     E(BOND)=224.961    E(ANGL)=361.361    |
 | E(IMPR)=93.803     E(VDW )=34.177     E(CDIH)=63.992     E(NOE )=17.995     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1657.924        E(kin)=812.084       temperature=1012.787   |
 | Etotal =845.840    grad(E)=58.688     E(BOND)=214.260    E(ANGL)=406.791    |
 | E(IMPR)=99.356     E(VDW )=32.807     E(CDIH)=63.196     E(NOE )=29.430     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1601.528        E(kin)=824.808       temperature=1028.655   |
 | Etotal =776.721    grad(E)=56.896     E(BOND)=195.981    E(ANGL)=362.230    |
 | E(IMPR)=93.262     E(VDW )=28.805     E(CDIH)=66.682     E(NOE )=29.760     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1556.917        E(kin)=827.410       temperature=1031.900   |
 | Etotal =729.507    grad(E)=56.559     E(BOND)=190.551    E(ANGL)=343.298    |
 | E(IMPR)=91.507     E(VDW )=26.866     E(CDIH)=57.835     E(NOE )=19.448     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1570.138        E(kin)=808.050       temperature=1007.755   |
 | Etotal =762.088    grad(E)=59.432     E(BOND)=223.405    E(ANGL)=351.147    |
 | E(IMPR)=78.593     E(VDW )=24.703     E(CDIH)=51.219     E(NOE )=33.022     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1548.039        E(kin)=805.077       temperature=1004.048   |
 | Etotal =742.962    grad(E)=58.912     E(BOND)=215.814    E(ANGL)=357.859    |
 | E(IMPR)=73.465     E(VDW )=24.963     E(CDIH)=53.241     E(NOE )=17.619     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1565.650        E(kin)=760.958       temperature=949.025    |
 | Etotal =804.692    grad(E)=59.708     E(BOND)=241.033    E(ANGL)=370.993    |
 | E(IMPR)=85.686     E(VDW )=23.020     E(CDIH)=63.581     E(NOE )=20.379     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1539.900        E(kin)=821.900       temperature=1025.028   |
 | Etotal =718.000    grad(E)=58.784     E(BOND)=223.972    E(ANGL)=321.403    |
 | E(IMPR)=60.719     E(VDW )=20.678     E(CDIH)=61.171     E(NOE )=30.057     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1563.729        E(kin)=816.331       temperature=1018.083   |
 | Etotal =747.397    grad(E)=56.384     E(BOND)=192.955    E(ANGL)=376.182    |
 | E(IMPR)=74.937     E(VDW )=18.176     E(CDIH)=63.065     E(NOE )=22.083     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1549.045        E(kin)=757.027       temperature=944.122    |
 | Etotal =792.018    grad(E)=60.138     E(BOND)=262.538    E(ANGL)=370.490    |
 | E(IMPR)=77.414     E(VDW )=17.943     E(CDIH)=49.152     E(NOE )=14.482     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1553.804        E(kin)=751.663       temperature=937.433    |
 | Etotal =802.140    grad(E)=60.150     E(BOND)=210.126    E(ANGL)=387.634    |
 | E(IMPR)=97.998     E(VDW )=22.094     E(CDIH)=66.483     E(NOE )=17.805     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1601.063        E(kin)=832.781       temperature=1038.598   |
 | Etotal =768.282    grad(E)=60.481     E(BOND)=216.824    E(ANGL)=363.815    |
 | E(IMPR)=67.877     E(VDW )=21.456     E(CDIH)=58.920     E(NOE )=39.390     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1589.118        E(kin)=761.524       temperature=949.731    |
 | Etotal =827.594    grad(E)=62.044     E(BOND)=263.653    E(ANGL)=374.185    |
 | E(IMPR)=59.817     E(VDW )=19.671     E(CDIH)=49.265     E(NOE )=61.004     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1578.076        E(kin)=854.241       temperature=1065.362   |
 | Etotal =723.835    grad(E)=59.226     E(BOND)=209.773    E(ANGL)=343.447    |
 | E(IMPR)=73.839     E(VDW )=18.832     E(CDIH)=50.231     E(NOE )=27.713     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1549.996        E(kin)=800.165       temperature=997.922    |
 | Etotal =749.831    grad(E)=58.935     E(BOND)=208.632    E(ANGL)=367.707    |
 | E(IMPR)=78.669     E(VDW )=20.169     E(CDIH)=55.588     E(NOE )=19.067     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1532.558        E(kin)=848.513       temperature=1058.218   |
 | Etotal =684.046    grad(E)=59.754     E(BOND)=225.955    E(ANGL)=302.629    |
 | E(IMPR)=62.284     E(VDW )=19.358     E(CDIH)=57.027     E(NOE )=16.793     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1534.121        E(kin)=834.751       temperature=1041.055   |
 | Etotal =699.370    grad(E)=55.873     E(BOND)=211.013    E(ANGL)=323.152    |
 | E(IMPR)=62.676     E(VDW )=18.698     E(CDIH)=63.305     E(NOE )=20.526     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1552.373        E(kin)=820.174       temperature=1022.875   |
 | Etotal =732.199    grad(E)=59.430     E(BOND)=203.557    E(ANGL)=340.405    |
 | E(IMPR)=86.067     E(VDW )=20.547     E(CDIH)=49.451     E(NOE )=32.171     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1527.163        E(kin)=792.622       temperature=988.514    |
 | Etotal =734.542    grad(E)=59.825     E(BOND)=268.916    E(ANGL)=305.542    |
 | E(IMPR)=77.190     E(VDW )=22.834     E(CDIH)=38.522     E(NOE )=21.538     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1535.002        E(kin)=800.513       temperature=998.355    |
 | Etotal =734.489    grad(E)=58.488     E(BOND)=208.172    E(ANGL)=359.724    |
 | E(IMPR)=81.699     E(VDW )=24.115     E(CDIH)=40.988     E(NOE )=19.791     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1561.548        E(kin)=811.498       temperature=1012.056   |
 | Etotal =750.049    grad(E)=60.286     E(BOND)=234.225    E(ANGL)=348.661    |
 | E(IMPR)=88.790     E(VDW )=24.314     E(CDIH)=31.723     E(NOE )=22.337     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1581.762        E(kin)=780.750       temperature=973.708    |
 | Etotal =801.012    grad(E)=62.770     E(BOND)=259.597    E(ANGL)=357.194    |
 | E(IMPR)=108.001    E(VDW )=23.049     E(CDIH)=36.956     E(NOE )=16.215     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1615.857        E(kin)=819.905       temperature=1022.540   |
 | Etotal =795.952    grad(E)=59.505     E(BOND)=207.359    E(ANGL)=372.679    |
 | E(IMPR)=101.352    E(VDW )=23.844     E(CDIH)=52.997     E(NOE )=37.721     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1609.055        E(kin)=797.318       temperature=994.371    |
 | Etotal =811.737    grad(E)=61.855     E(BOND)=224.635    E(ANGL)=400.906    |
 | E(IMPR)=90.388     E(VDW )=24.654     E(CDIH)=60.345     E(NOE )=10.809     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1624.598        E(kin)=787.438       temperature=982.049    |
 | Etotal =837.160    grad(E)=65.246     E(BOND)=265.439    E(ANGL)=394.499    |
 | E(IMPR)=79.794     E(VDW )=23.822     E(CDIH)=55.780     E(NOE )=17.826     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1585.431        E(kin)=784.153       temperature=977.952    |
 | Etotal =801.279    grad(E)=61.421     E(BOND)=252.206    E(ANGL)=365.653    |
 | E(IMPR)=73.616     E(VDW )=23.042     E(CDIH)=68.388     E(NOE )=18.374     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1607.975        E(kin)=789.428       temperature=984.531    |
 | Etotal =818.547    grad(E)=62.453     E(BOND)=247.810    E(ANGL)=366.994    |
 | E(IMPR)=98.517     E(VDW )=21.265     E(CDIH)=63.044     E(NOE )=20.917     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1569.229        E(kin)=822.139       temperature=1025.326   |
 | Etotal =747.090    grad(E)=58.719     E(BOND)=224.338    E(ANGL)=353.355    |
 | E(IMPR)=80.308     E(VDW )=20.138     E(CDIH)=58.369     E(NOE )=10.583     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1566.931        E(kin)=798.877       temperature=996.316    |
 | Etotal =768.053    grad(E)=59.452     E(BOND)=219.268    E(ANGL)=381.274    |
 | E(IMPR)=87.063     E(VDW )=21.412     E(CDIH)=45.639     E(NOE )=13.397     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1552.961        E(kin)=809.071       temperature=1009.029   |
 | Etotal =743.890    grad(E)=61.316     E(BOND)=246.701    E(ANGL)=334.420    |
 | E(IMPR)=74.971     E(VDW )=22.395     E(CDIH)=43.391     E(NOE )=22.012     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1525.811        E(kin)=771.261       temperature=961.874    |
 | Etotal =754.550    grad(E)=62.314     E(BOND)=214.214    E(ANGL)=380.521    |
 | E(IMPR)=64.809     E(VDW )=25.206     E(CDIH)=42.825     E(NOE )=26.974     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1558.904        E(kin)=793.862       temperature=990.060    |
 | Etotal =765.042    grad(E)=61.561     E(BOND)=257.729    E(ANGL)=334.237    |
 | E(IMPR)=76.426     E(VDW )=21.735     E(CDIH)=48.410     E(NOE )=26.506     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1546.693        E(kin)=786.230       temperature=980.543    |
 | Etotal =760.463    grad(E)=61.136     E(BOND)=228.879    E(ANGL)=365.155    |
 | E(IMPR)=68.306     E(VDW )=22.044     E(CDIH)=46.938     E(NOE )=29.141     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1557.873        E(kin)=773.704       temperature=964.921    |
 | Etotal =784.169    grad(E)=61.480     E(BOND)=249.831    E(ANGL)=388.994    |
 | E(IMPR)=74.862     E(VDW )=22.034     E(CDIH)=38.796     E(NOE )=9.652      |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1559.748        E(kin)=768.322       temperature=958.209    |
 | Etotal =791.426    grad(E)=60.884     E(BOND)=261.390    E(ANGL)=351.441    |
 | E(IMPR)=92.731     E(VDW )=18.907     E(CDIH)=37.400     E(NOE )=29.556     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1593.969        E(kin)=789.887       temperature=985.104    |
 | Etotal =804.082    grad(E)=63.560     E(BOND)=239.453    E(ANGL)=399.449    |
 | E(IMPR)=74.552     E(VDW )=15.737     E(CDIH)=43.764     E(NOE )=31.128     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1602.662        E(kin)=792.568       temperature=988.447    |
 | Etotal =810.094    grad(E)=62.680     E(BOND)=246.399    E(ANGL)=371.141    |
 | E(IMPR)=87.678     E(VDW )=14.923     E(CDIH)=37.515     E(NOE )=52.439     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1582.965        E(kin)=798.584       temperature=995.950    |
 | Etotal =784.380    grad(E)=62.912     E(BOND)=246.841    E(ANGL)=368.567    |
 | E(IMPR)=92.853     E(VDW )=16.027     E(CDIH)=38.522     E(NOE )=21.570     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1565.072        E(kin)=788.258       temperature=983.071    |
 | Etotal =776.814    grad(E)=61.582     E(BOND)=234.326    E(ANGL)=386.477    |
 | E(IMPR)=92.988     E(VDW )=14.238     E(CDIH)=31.631     E(NOE )=17.154     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1552.067        E(kin)=815.160       temperature=1016.623   |
 | Etotal =736.907    grad(E)=61.089     E(BOND)=240.178    E(ANGL)=356.344    |
 | E(IMPR)=70.945     E(VDW )=14.184     E(CDIH)=26.580     E(NOE )=28.676     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1544.310        E(kin)=828.309       temperature=1033.021   |
 | Etotal =716.000    grad(E)=61.457     E(BOND)=233.924    E(ANGL)=350.386    |
 | E(IMPR)=67.116     E(VDW )=13.829     E(CDIH)=30.285     E(NOE )=20.461     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1551.413        E(kin)=790.837       temperature=986.288    |
 | Etotal =760.576    grad(E)=61.704     E(BOND)=236.224    E(ANGL)=354.883    |
 | E(IMPR)=102.416    E(VDW )=14.888     E(CDIH)=28.423     E(NOE )=23.742     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1549.741        E(kin)=804.039       temperature=1002.753   |
 | Etotal =745.702    grad(E)=59.498     E(BOND)=219.671    E(ANGL)=387.579    |
 | E(IMPR)=65.405     E(VDW )=16.796     E(CDIH)=35.811     E(NOE )=20.439     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1548.206        E(kin)=795.498       temperature=992.101    |
 | Etotal =752.708    grad(E)=61.456     E(BOND)=251.842    E(ANGL)=310.731    |
 | E(IMPR)=111.487    E(VDW )=17.297     E(CDIH)=44.542     E(NOE )=16.808     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1559.968        E(kin)=788.644       temperature=983.553    |
 | Etotal =771.324    grad(E)=60.921     E(BOND)=253.028    E(ANGL)=350.997    |
 | E(IMPR)=100.409    E(VDW )=15.018     E(CDIH)=37.002     E(NOE )=14.869     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1579.843        E(kin)=775.586       temperature=967.269    |
 | Etotal =804.257    grad(E)=63.354     E(BOND)=278.874    E(ANGL)=354.964    |
 | E(IMPR)=89.462     E(VDW )=15.564     E(CDIH)=48.100     E(NOE )=17.294     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1558.993        E(kin)=773.829       temperature=965.077    |
 | Etotal =785.164    grad(E)=60.321     E(BOND)=225.349    E(ANGL)=378.030    |
 | E(IMPR)=108.527    E(VDW )=14.602     E(CDIH)=40.422     E(NOE )=18.234     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1559.319        E(kin)=777.200       temperature=969.281    |
 | Etotal =782.119    grad(E)=62.198     E(BOND)=275.265    E(ANGL)=329.658    |
 | E(IMPR)=106.143    E(VDW )=15.970     E(CDIH)=32.386     E(NOE )=22.697     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1545.194        E(kin)=796.950       temperature=993.912    |
 | Etotal =748.244    grad(E)=62.995     E(BOND)=269.954    E(ANGL)=348.117    |
 | E(IMPR)=61.944     E(VDW )=18.452     E(CDIH)=35.777     E(NOE )=14.001     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1559.414        E(kin)=802.929       temperature=1001.369   |
 | Etotal =756.485    grad(E)=61.515     E(BOND)=262.413    E(ANGL)=342.460    |
 | E(IMPR)=73.257     E(VDW )=21.401     E(CDIH)=40.594     E(NOE )=16.359     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1530.662        E(kin)=779.920       temperature=972.673    |
 | Etotal =750.742    grad(E)=61.338     E(BOND)=249.592    E(ANGL)=354.763    |
 | E(IMPR)=74.569     E(VDW )=21.404     E(CDIH)=34.661     E(NOE )=15.754     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1557.835        E(kin)=834.038       temperature=1040.166   |
 | Etotal =723.797    grad(E)=63.091     E(BOND)=239.370    E(ANGL)=334.329    |
 | E(IMPR)=78.047     E(VDW )=20.701     E(CDIH)=33.519     E(NOE )=17.830     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1574.617        E(kin)=772.391       temperature=963.284    |
 | Etotal =802.226    grad(E)=65.459     E(BOND)=277.251    E(ANGL)=366.401    |
 | E(IMPR)=74.008     E(VDW )=21.002     E(CDIH)=31.377     E(NOE )=32.188     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1543.658        E(kin)=813.738       temperature=1014.849   |
 | Etotal =729.921    grad(E)=63.960     E(BOND)=264.100    E(ANGL)=328.989    |
 | E(IMPR)=60.608     E(VDW )=20.166     E(CDIH)=26.934     E(NOE )=29.122     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1540.991        E(kin)=770.166       temperature=960.509    |
 | Etotal =770.825    grad(E)=62.450     E(BOND)=248.631    E(ANGL)=375.682    |
 | E(IMPR)=79.401     E(VDW )=21.271     E(CDIH)=32.492     E(NOE )=13.348     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1586.644        E(kin)=813.006       temperature=1013.936   |
 | Etotal =773.638    grad(E)=61.204     E(BOND)=229.334    E(ANGL)=395.907    |
 | E(IMPR)=62.914     E(VDW )=22.800     E(CDIH)=44.519     E(NOE )=18.165     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1568.315        E(kin)=817.573       temperature=1019.632   |
 | Etotal =750.741    grad(E)=62.418     E(BOND)=242.248    E(ANGL)=358.152    |
 | E(IMPR)=69.053     E(VDW )=19.737     E(CDIH)=40.086     E(NOE )=21.465     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1586.658        E(kin)=781.847       temperature=975.076    |
 | Etotal =804.811    grad(E)=65.773     E(BOND)=286.748    E(ANGL)=350.907    |
 | E(IMPR)=84.673     E(VDW )=16.962     E(CDIH)=32.905     E(NOE )=32.616     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1555.707        E(kin)=809.386       temperature=1009.421   |
 | Etotal =746.321    grad(E)=62.197     E(BOND)=250.976    E(ANGL)=348.173    |
 | E(IMPR)=70.597     E(VDW )=15.281     E(CDIH)=34.228     E(NOE )=27.067     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1554.166        E(kin)=793.256       temperature=989.305    |
 | Etotal =760.910    grad(E)=65.293     E(BOND)=271.027    E(ANGL)=352.474    |
 | E(IMPR)=82.321     E(VDW )=14.284     E(CDIH)=31.207     E(NOE )=9.596      |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1559.687        E(kin)=830.094       temperature=1035.247   |
 | Etotal =729.593    grad(E)=56.884     E(BOND)=199.766    E(ANGL)=366.101    |
 | E(IMPR)=84.690     E(VDW )=15.299     E(CDIH)=39.042     E(NOE )=24.694     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1569.924        E(kin)=805.727       temperature=1004.858   |
 | Etotal =764.197    grad(E)=60.296     E(BOND)=223.721    E(ANGL)=392.949    |
 | E(IMPR)=81.186     E(VDW )=16.499     E(CDIH)=34.950     E(NOE )=14.893     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1586.944        E(kin)=813.922       temperature=1015.079   |
 | Etotal =773.022    grad(E)=64.410     E(BOND)=250.564    E(ANGL)=349.294    |
 | E(IMPR)=100.138    E(VDW )=19.361     E(CDIH)=31.523     E(NOE )=22.142     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1632.548        E(kin)=815.279       temperature=1016.771   |
 | Etotal =817.269    grad(E)=61.811     E(BOND)=257.675    E(ANGL)=384.915    |
 | E(IMPR)=76.723     E(VDW )=21.529     E(CDIH)=50.559     E(NOE )=25.868     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1619.395        E(kin)=770.031       temperature=960.341    |
 | Etotal =849.364    grad(E)=66.781     E(BOND)=302.071    E(ANGL)=381.221    |
 | E(IMPR)=74.725     E(VDW )=25.364     E(CDIH)=40.402     E(NOE )=25.581     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1607.740        E(kin)=799.438       temperature=997.015    |
 | Etotal =808.302    grad(E)=64.216     E(BOND)=246.608    E(ANGL)=378.659    |
 | E(IMPR)=74.738     E(VDW )=30.119     E(CDIH)=38.308     E(NOE )=39.870     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1580.923        E(kin)=813.189       temperature=1014.164   |
 | Etotal =767.735    grad(E)=61.955     E(BOND)=267.837    E(ANGL)=351.094    |
 | E(IMPR)=48.937     E(VDW )=35.879     E(CDIH)=38.506     E(NOE )=25.481     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1621.239        E(kin)=778.255       temperature=970.596    |
 | Etotal =842.985    grad(E)=65.954     E(BOND)=281.273    E(ANGL)=394.828    |
 | E(IMPR)=58.830     E(VDW )=38.764     E(CDIH)=45.515     E(NOE )=23.774     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1629.789        E(kin)=795.111       temperature=991.619    |
 | Etotal =834.678    grad(E)=65.739     E(BOND)=286.140    E(ANGL)=332.515    |
 | E(IMPR)=111.687    E(VDW )=40.711     E(CDIH)=43.896     E(NOE )=19.729     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1625.243        E(kin)=808.231       temperature=1007.981   |
 | Etotal =817.012    grad(E)=65.535     E(BOND)=293.370    E(ANGL)=357.902    |
 | E(IMPR)=73.359     E(VDW )=41.316     E(CDIH)=31.220     E(NOE )=19.845     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1626.688        E(kin)=788.969       temperature=983.958    |
 | Etotal =837.719    grad(E)=64.253     E(BOND)=257.313    E(ANGL)=395.591    |
 | E(IMPR)=93.730     E(VDW )=39.552     E(CDIH)=32.179     E(NOE )=19.354     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1632.898        E(kin)=809.686       temperature=1009.796   |
 | Etotal =823.212    grad(E)=65.296     E(BOND)=266.666    E(ANGL)=370.932    |
 | E(IMPR)=93.283     E(VDW )=37.542     E(CDIH)=37.639     E(NOE )=17.150     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1637.571        E(kin)=810.732       temperature=1011.100   |
 | Etotal =826.838    grad(E)=65.723     E(BOND)=237.705    E(ANGL)=405.865    |
 | E(IMPR)=84.149     E(VDW )=37.933     E(CDIH)=33.567     E(NOE )=27.621     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1598.222        E(kin)=819.013       temperature=1021.428   |
 | Etotal =779.209    grad(E)=64.044     E(BOND)=249.100    E(ANGL)=360.556    |
 | E(IMPR)=62.435     E(VDW )=35.916     E(CDIH)=36.463     E(NOE )=34.739     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1610.381        E(kin)=796.008       temperature=992.738    |
 | Etotal =814.372    grad(E)=65.235     E(BOND)=246.188    E(ANGL)=409.610    |
 | E(IMPR)=63.408     E(VDW )=34.766     E(CDIH)=47.302     E(NOE )=13.097     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1633.494        E(kin)=765.312       temperature=954.454    |
 | Etotal =868.182    grad(E)=65.275     E(BOND)=270.510    E(ANGL)=407.220    |
 | E(IMPR)=89.681     E(VDW )=30.652     E(CDIH)=49.325     E(NOE )=20.794     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1631.450        E(kin)=773.150       temperature=964.231    |
 | Etotal =858.299    grad(E)=68.900     E(BOND)=276.173    E(ANGL)=411.604    |
 | E(IMPR)=78.295     E(VDW )=27.230     E(CDIH)=49.747     E(NOE )=15.250     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1626.332        E(kin)=793.859       temperature=990.057    |
 | Etotal =832.473    grad(E)=66.277     E(BOND)=257.704    E(ANGL)=379.789    |
 | E(IMPR)=80.456     E(VDW )=25.924     E(CDIH)=72.954     E(NOE )=15.646     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1621.882        E(kin)=775.857       temperature=967.606    |
 | Etotal =846.025    grad(E)=66.183     E(BOND)=294.634    E(ANGL)=363.148    |
 | E(IMPR)=91.123     E(VDW )=26.098     E(CDIH)=45.212     E(NOE )=25.811     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1608.758        E(kin)=777.009       temperature=969.042    |
 | Etotal =831.749    grad(E)=66.732     E(BOND)=301.840    E(ANGL)=342.741    |
 | E(IMPR)=94.728     E(VDW )=28.757     E(CDIH)=38.025     E(NOE )=25.658     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1583.075        E(kin)=810.932       temperature=1011.349   |
 | Etotal =772.143    grad(E)=64.835     E(BOND)=245.086    E(ANGL)=367.967    |
 | E(IMPR)=84.452     E(VDW )=27.397     E(CDIH)=29.842     E(NOE )=17.399     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1604.629        E(kin)=808.426       temperature=1008.224   |
 | Etotal =796.204    grad(E)=64.570     E(BOND)=233.411    E(ANGL)=402.345    |
 | E(IMPR)=79.597     E(VDW )=24.637     E(CDIH)=22.671     E(NOE )=33.543     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1603.197        E(kin)=835.307       temperature=1041.749   |
 | Etotal =767.890    grad(E)=65.048     E(BOND)=269.534    E(ANGL)=354.623    |
 | E(IMPR)=87.975     E(VDW )=22.365     E(CDIH)=19.217     E(NOE )=14.176     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1564.722        E(kin)=793.901       temperature=990.110    |
 | Etotal =770.821    grad(E)=67.954     E(BOND)=264.975    E(ANGL)=371.219    |
 | E(IMPR)=87.255     E(VDW )=20.048     E(CDIH)=17.134     E(NOE )=10.189     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1598.019        E(kin)=812.951       temperature=1013.868   |
 | Etotal =785.067    grad(E)=65.371     E(BOND)=279.872    E(ANGL)=370.677    |
 | E(IMPR)=72.123     E(VDW )=20.971     E(CDIH)=14.339     E(NOE )=27.085     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1586.378        E(kin)=820.686       temperature=1023.514   |
 | Etotal =765.692    grad(E)=65.424     E(BOND)=261.858    E(ANGL)=375.870    |
 | E(IMPR)=68.748     E(VDW )=19.765     E(CDIH)=13.531     E(NOE )=25.920     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1567.733        E(kin)=816.413       temperature=1018.185   |
 | Etotal =751.320    grad(E)=65.269     E(BOND)=278.945    E(ANGL)=333.651    |
 | E(IMPR)=66.133     E(VDW )=16.883     E(CDIH)=20.941     E(NOE )=34.766     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1553.134        E(kin)=803.655       temperature=1002.275   |
 | Etotal =749.479    grad(E)=65.271     E(BOND)=276.532    E(ANGL)=359.887    |
 | E(IMPR)=72.178     E(VDW )=15.554     E(CDIH)=11.169     E(NOE )=14.158     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1584.592        E(kin)=766.922       temperature=956.463    |
 | Etotal =817.670    grad(E)=66.307     E(BOND)=262.835    E(ANGL)=407.688    |
 | E(IMPR)=102.819    E(VDW )=17.315     E(CDIH)=11.340     E(NOE )=15.672     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1586.906        E(kin)=846.036       temperature=1055.129   |
 | Etotal =740.870    grad(E)=64.702     E(BOND)=255.312    E(ANGL)=366.808    |
 | E(IMPR)=70.899     E(VDW )=17.003     E(CDIH)=13.123     E(NOE )=17.725     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1585.457        E(kin)=796.685       temperature=993.581    |
 | Etotal =788.772    grad(E)=65.456     E(BOND)=268.549    E(ANGL)=368.286    |
 | E(IMPR)=93.243     E(VDW )=18.925     E(CDIH)=21.785     E(NOE )=17.984     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1608.565        E(kin)=806.033       temperature=1005.239   |
 | Etotal =802.533    grad(E)=66.605     E(BOND)=278.302    E(ANGL)=378.844    |
 | E(IMPR)=70.933     E(VDW )=20.624     E(CDIH)=17.810     E(NOE )=36.021     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1575.221        E(kin)=766.372       temperature=955.777    |
 | Etotal =808.849    grad(E)=65.542     E(BOND)=285.802    E(ANGL)=388.284    |
 | E(IMPR)=82.037     E(VDW )=22.519     E(CDIH)=12.032     E(NOE )=18.175     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1559.473        E(kin)=793.943       temperature=990.162    |
 | Etotal =765.530    grad(E)=67.006     E(BOND)=294.745    E(ANGL)=346.195    |
 | E(IMPR)=70.481     E(VDW )=23.846     E(CDIH)=9.312      E(NOE )=20.951     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1581.011        E(kin)=787.063       temperature=981.581    |
 | Etotal =793.949    grad(E)=64.421     E(BOND)=267.637    E(ANGL)=383.205    |
 | E(IMPR)=83.070     E(VDW )=22.697     E(CDIH)=11.040     E(NOE )=26.300     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1601.124        E(kin)=812.419       temperature=1013.204   |
 | Etotal =788.705    grad(E)=64.583     E(BOND)=273.427    E(ANGL)=371.750    |
 | E(IMPR)=74.541     E(VDW )=23.154     E(CDIH)=21.828     E(NOE )=24.006     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1551.081        E(kin)=842.897       temperature=1051.215   |
 | Etotal =708.184    grad(E)=59.610     E(BOND)=251.502    E(ANGL)=341.196    |
 | E(IMPR)=65.656     E(VDW )=19.593     E(CDIH)=14.614     E(NOE )=15.625     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1550.463        E(kin)=773.522       temperature=964.693    |
 | Etotal =776.941    grad(E)=69.381     E(BOND)=288.654    E(ANGL)=377.378    |
 | E(IMPR)=65.630     E(VDW )=18.130     E(CDIH)=7.845      E(NOE )=19.304     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1556.306        E(kin)=808.904       temperature=1008.820   |
 | Etotal =747.402    grad(E)=67.071     E(BOND)=258.546    E(ANGL)=344.013    |
 | E(IMPR)=80.483     E(VDW )=19.466     E(CDIH)=6.785      E(NOE )=38.108     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1596.082        E(kin)=790.000       temperature=985.244    |
 | Etotal =806.082    grad(E)=66.647     E(BOND)=251.338    E(ANGL)=420.064    |
 | E(IMPR)=67.634     E(VDW )=21.190     E(CDIH)=9.224      E(NOE )=36.632     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1612.718        E(kin)=803.294       temperature=1001.823   |
 | Etotal =809.424    grad(E)=68.187     E(BOND)=310.525    E(ANGL)=362.665    |
 | E(IMPR)=70.109     E(VDW )=22.608     E(CDIH)=12.937     E(NOE )=30.580     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1609.278        E(kin)=813.399       temperature=1014.426   |
 | Etotal =795.879    grad(E)=67.352     E(BOND)=270.732    E(ANGL)=380.827    |
 | E(IMPR)=87.346     E(VDW )=21.964     E(CDIH)=15.365     E(NOE )=19.643     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1583.760        E(kin)=809.929       temperature=1010.099   |
 | Etotal =773.831    grad(E)=64.391     E(BOND)=269.206    E(ANGL)=381.049    |
 | E(IMPR)=67.965     E(VDW )=22.381     E(CDIH)=15.807     E(NOE )=17.424     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1573.952        E(kin)=806.612       temperature=1005.962   |
 | Etotal =767.340    grad(E)=64.448     E(BOND)=269.583    E(ANGL)=376.792    |
 | E(IMPR)=66.917     E(VDW )=21.913     E(CDIH)=15.839     E(NOE )=16.296     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1566.924        E(kin)=813.800       temperature=1014.926   |
 | Etotal =753.124    grad(E)=64.542     E(BOND)=258.906    E(ANGL)=355.421    |
 | E(IMPR)=77.828     E(VDW )=20.040     E(CDIH)=22.060     E(NOE )=18.868     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1565.622        E(kin)=826.773       temperature=1031.105   |
 | Etotal =738.850    grad(E)=64.850     E(BOND)=261.804    E(ANGL)=343.880    |
 | E(IMPR)=73.302     E(VDW )=16.722     E(CDIH)=15.543     E(NOE )=27.599     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1564.493        E(kin)=836.128       temperature=1042.773   |
 | Etotal =728.365    grad(E)=62.950     E(BOND)=242.062    E(ANGL)=362.487    |
 | E(IMPR)=68.018     E(VDW )=16.145     E(CDIH)=12.749     E(NOE )=26.904     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1568.774        E(kin)=837.902       temperature=1044.985   |
 | Etotal =730.872    grad(E)=61.240     E(BOND)=249.800    E(ANGL)=336.479    |
 | E(IMPR)=86.260     E(VDW )=16.624     E(CDIH)=11.664     E(NOE )=30.047     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1571.032        E(kin)=766.541       temperature=955.987    |
 | Etotal =804.491    grad(E)=65.880     E(BOND)=275.523    E(ANGL)=393.283    |
 | E(IMPR)=82.399     E(VDW )=16.095     E(CDIH)=13.041     E(NOE )=24.151     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1579.214        E(kin)=777.480       temperature=969.630    |
 | Etotal =801.734    grad(E)=66.191     E(BOND)=292.339    E(ANGL)=373.256    |
 | E(IMPR)=91.113     E(VDW )=17.701     E(CDIH)=11.268     E(NOE )=16.057     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1581.763        E(kin)=779.126       temperature=971.683    |
 | Etotal =802.637    grad(E)=66.634     E(BOND)=270.999    E(ANGL)=379.856    |
 | E(IMPR)=90.958     E(VDW )=19.448     E(CDIH)=22.278     E(NOE )=19.098     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1588.970        E(kin)=794.195       temperature=990.476    |
 | Etotal =794.775    grad(E)=65.119     E(BOND)=277.851    E(ANGL)=348.871    |
 | E(IMPR)=82.870     E(VDW )=20.062     E(CDIH)=37.158     E(NOE )=27.963     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1598.427        E(kin)=767.784       temperature=957.537    |
 | Etotal =830.643    grad(E)=62.463     E(BOND)=268.015    E(ANGL)=387.497    |
 | E(IMPR)=84.404     E(VDW )=20.232     E(CDIH)=32.571     E(NOE )=37.924     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1606.726        E(kin)=783.446       temperature=977.070    |
 | Etotal =823.280    grad(E)=64.990     E(BOND)=261.998    E(ANGL)=391.318    |
 | E(IMPR)=104.338    E(VDW )=19.456     E(CDIH)=17.245     E(NOE )=28.925     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1607.135        E(kin)=781.195       temperature=974.264    |
 | Etotal =825.939    grad(E)=67.111     E(BOND)=290.036    E(ANGL)=405.382    |
 | E(IMPR)=64.662     E(VDW )=19.699     E(CDIH)=18.187     E(NOE )=27.974     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1587.364        E(kin)=797.753       temperature=994.914    |
 | Etotal =789.611    grad(E)=64.742     E(BOND)=283.551    E(ANGL)=366.488    |
 | E(IMPR)=68.783     E(VDW )=19.023     E(CDIH)=16.836     E(NOE )=34.931     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1583.516        E(kin)=764.554       temperature=953.509    |
 | Etotal =818.962    grad(E)=65.404     E(BOND)=243.392    E(ANGL)=410.770    |
 | E(IMPR)=95.018     E(VDW )=20.189     E(CDIH)=13.816     E(NOE )=35.777     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1600.852        E(kin)=825.924       temperature=1030.047   |
 | Etotal =774.928    grad(E)=64.020     E(BOND)=251.018    E(ANGL)=376.891    |
 | E(IMPR)=82.147     E(VDW )=20.759     E(CDIH)=14.021     E(NOE )=30.092     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1617.615        E(kin)=808.552       temperature=1008.381   |
 | Etotal =809.063    grad(E)=64.921     E(BOND)=271.863    E(ANGL)=380.322    |
 | E(IMPR)=94.612     E(VDW )=22.319     E(CDIH)=11.440     E(NOE )=28.507     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1593.747        E(kin)=829.545       temperature=1034.563   |
 | Etotal =764.202    grad(E)=63.131     E(BOND)=215.622    E(ANGL)=394.079    |
 | E(IMPR)=96.513     E(VDW )=24.997     E(CDIH)=18.517     E(NOE )=14.474     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1619.622        E(kin)=815.626       temperature=1017.204   |
 | Etotal =803.996    grad(E)=65.719     E(BOND)=267.961    E(ANGL)=396.072    |
 | E(IMPR)=73.508     E(VDW )=28.249     E(CDIH)=20.439     E(NOE )=17.768     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1584.515        E(kin)=771.414       temperature=962.064    |
 | Etotal =813.102    grad(E)=63.183     E(BOND)=256.976    E(ANGL)=388.026    |
 | E(IMPR)=89.481     E(VDW )=30.717     E(CDIH)=13.313     E(NOE )=34.589     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1597.498        E(kin)=805.254       temperature=1004.269   |
 | Etotal =792.243    grad(E)=63.025     E(BOND)=262.621    E(ANGL)=365.632    |
 | E(IMPR)=94.936     E(VDW )=28.662     E(CDIH)=11.621     E(NOE )=28.771     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1593.272        E(kin)=813.956       temperature=1015.121   |
 | Etotal =779.316    grad(E)=65.248     E(BOND)=253.301    E(ANGL)=382.752    |
 | E(IMPR)=73.318     E(VDW )=28.660     E(CDIH)=21.493     E(NOE )=19.793     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1599.657        E(kin)=827.641       temperature=1032.188   |
 | Etotal =772.016    grad(E)=66.943     E(BOND)=271.052    E(ANGL)=354.566    |
 | E(IMPR)=70.525     E(VDW )=28.600     E(CDIH)=27.952     E(NOE )=19.320     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1595.991        E(kin)=790.040       temperature=985.294    |
 | Etotal =805.951    grad(E)=66.743     E(BOND)=284.460    E(ANGL)=391.338    |
 | E(IMPR)=69.076     E(VDW )=26.868     E(CDIH)=23.966     E(NOE )=10.243     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1604.835        E(kin)=804.109       temperature=1002.840   |
 | Etotal =800.726    grad(E)=67.720     E(BOND)=278.523    E(ANGL)=395.935    |
 | E(IMPR)=65.330     E(VDW )=23.015     E(CDIH)=25.449     E(NOE )=12.474     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1594.228        E(kin)=770.957       temperature=961.495    |
 | Etotal =823.271    grad(E)=66.618     E(BOND)=291.356    E(ANGL)=365.381    |
 | E(IMPR)=103.932    E(VDW )=22.038     E(CDIH)=22.999     E(NOE )=17.564     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1596.702        E(kin)=820.202       temperature=1022.910   |
 | Etotal =776.501    grad(E)=65.185     E(BOND)=262.839    E(ANGL)=363.903    |
 | E(IMPR)=82.707     E(VDW )=23.350     E(CDIH)=20.136     E(NOE )=23.567     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1616.760        E(kin)=784.375       temperature=978.230    |
 | Etotal =832.384    grad(E)=69.620     E(BOND)=283.102    E(ANGL)=401.505    |
 | E(IMPR)=69.093     E(VDW )=23.724     E(CDIH)=20.482     E(NOE )=34.480     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1622.509        E(kin)=784.898       temperature=978.881    |
 | Etotal =837.611    grad(E)=66.096     E(BOND)=272.269    E(ANGL)=390.927    |
 | E(IMPR)=99.822     E(VDW )=23.692     E(CDIH)=26.664     E(NOE )=24.237     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1607.392        E(kin)=827.554       temperature=1032.080   |
 | Etotal =779.838    grad(E)=64.689     E(BOND)=259.967    E(ANGL)=372.393    |
 | E(IMPR)=75.898     E(VDW )=22.210     E(CDIH)=22.605     E(NOE )=26.766     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1606.300        E(kin)=803.006       temperature=1001.465   |
 | Etotal =803.294    grad(E)=66.286     E(BOND)=258.281    E(ANGL)=369.997    |
 | E(IMPR)=98.868     E(VDW )=20.122     E(CDIH)=24.116     E(NOE )=31.910     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1606.816        E(kin)=785.971       temperature=980.219    |
 | Etotal =820.845    grad(E)=68.530     E(BOND)=295.511    E(ANGL)=365.674    |
 | E(IMPR)=93.021     E(VDW )=18.082     E(CDIH)=19.970     E(NOE )=28.586     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1584.694        E(kin)=827.918       temperature=1032.533   |
 | Etotal =756.776    grad(E)=62.711     E(BOND)=244.585    E(ANGL)=375.523    |
 | E(IMPR)=75.577     E(VDW )=17.120     E(CDIH)=23.962     E(NOE )=20.008     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1578.387        E(kin)=807.048       temperature=1006.506   |
 | Etotal =771.339    grad(E)=66.925     E(BOND)=270.808    E(ANGL)=377.134    |
 | E(IMPR)=59.710     E(VDW )=16.974     E(CDIH)=24.549     E(NOE )=22.163     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1571.667        E(kin)=830.452       temperature=1035.693   |
 | Etotal =741.215    grad(E)=63.708     E(BOND)=238.821    E(ANGL)=352.759    |
 | E(IMPR)=88.752     E(VDW )=17.446     E(CDIH)=20.245     E(NOE )=23.192     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1592.081        E(kin)=773.245       temperature=964.349    |
 | Etotal =818.835    grad(E)=67.685     E(BOND)=293.753    E(ANGL)=379.425    |
 | E(IMPR)=78.628     E(VDW )=17.965     E(CDIH)=27.436     E(NOE )=21.629     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1599.749        E(kin)=776.030       temperature=967.821    |
 | Etotal =823.720    grad(E)=66.887     E(BOND)=258.573    E(ANGL)=419.461    |
 | E(IMPR)=76.559     E(VDW )=16.750     E(CDIH)=38.465     E(NOE )=13.913     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1644.122        E(kin)=819.269       temperature=1021.747   |
 | Etotal =824.853    grad(E)=67.380     E(BOND)=254.929    E(ANGL)=425.618    |
 | E(IMPR)=81.321     E(VDW )=16.277     E(CDIH)=29.086     E(NOE )=17.622     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1610.747        E(kin)=776.627       temperature=968.566    |
 | Etotal =834.120    grad(E)=68.671     E(BOND)=268.486    E(ANGL)=416.336    |
 | E(IMPR)=76.101     E(VDW )=15.943     E(CDIH)=27.554     E(NOE )=29.701     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1627.539        E(kin)=793.125       temperature=989.142    |
 | Etotal =834.414    grad(E)=65.638     E(BOND)=258.038    E(ANGL)=409.989    |
 | E(IMPR)=88.329     E(VDW )=16.821     E(CDIH)=32.092     E(NOE )=29.145     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1628.932        E(kin)=795.647       temperature=992.287    |
 | Etotal =833.286    grad(E)=66.924     E(BOND)=259.608    E(ANGL)=426.727    |
 | E(IMPR)=74.094     E(VDW )=16.665     E(CDIH)=30.834     E(NOE )=25.357     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1623.233        E(kin)=781.792       temperature=975.007    |
 | Etotal =841.441    grad(E)=64.654     E(BOND)=250.926    E(ANGL)=391.913    |
 | E(IMPR)=123.071    E(VDW )=18.441     E(CDIH)=30.617     E(NOE )=26.472     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1636.462        E(kin)=781.312       temperature=974.409    |
 | Etotal =855.150    grad(E)=64.979     E(BOND)=265.546    E(ANGL)=410.305    |
 | E(IMPR)=92.676     E(VDW )=17.699     E(CDIH)=26.986     E(NOE )=41.937     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1603.074        E(kin)=780.765       temperature=973.727    |
 | Etotal =822.308    grad(E)=65.407     E(BOND)=273.935    E(ANGL)=381.493    |
 | E(IMPR)=85.536     E(VDW )=18.209     E(CDIH)=28.365     E(NOE )=34.769     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1619.669        E(kin)=807.792       temperature=1007.434   |
 | Etotal =811.877    grad(E)=66.627     E(BOND)=266.512    E(ANGL)=399.536    |
 | E(IMPR)=68.421     E(VDW )=19.458     E(CDIH)=36.493     E(NOE )=21.458     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1617.656        E(kin)=784.298       temperature=978.133    |
 | Etotal =833.357    grad(E)=69.585     E(BOND)=307.858    E(ANGL)=369.250    |
 | E(IMPR)=70.632     E(VDW )=21.764     E(CDIH)=33.666     E(NOE )=30.188     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1637.635        E(kin)=802.205       temperature=1000.466   |
 | Etotal =835.430    grad(E)=65.394     E(BOND)=262.334    E(ANGL)=397.733    |
 | E(IMPR)=91.506     E(VDW )=23.016     E(CDIH)=30.627     E(NOE )=30.215     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1665.633        E(kin)=842.427       temperature=1050.628   |
 | Etotal =823.207    grad(E)=67.267     E(BOND)=264.033    E(ANGL)=388.450    |
 | E(IMPR)=70.673     E(VDW )=22.681     E(CDIH)=42.734     E(NOE )=34.635     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1638.271        E(kin)=824.181       temperature=1027.872   |
 | Etotal =814.091    grad(E)=70.015     E(BOND)=279.321    E(ANGL)=343.098    |
 | E(IMPR)=89.822     E(VDW )=23.146     E(CDIH)=44.179     E(NOE )=34.525     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1631.364        E(kin)=808.092       temperature=1007.807   |
 | Etotal =823.272    grad(E)=67.408     E(BOND)=263.020    E(ANGL)=381.393    |
 | E(IMPR)=98.463     E(VDW )=25.002     E(CDIH)=29.396     E(NOE )=25.997     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1594.554        E(kin)=831.054       temperature=1036.445   |
 | Etotal =763.500    grad(E)=64.205     E(BOND)=249.960    E(ANGL)=360.535    |
 | E(IMPR)=92.504     E(VDW )=27.409     E(CDIH)=15.485     E(NOE )=17.607     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1621.638        E(kin)=812.982       temperature=1013.906   |
 | Etotal =808.657    grad(E)=66.756     E(BOND)=266.099    E(ANGL)=388.933    |
 | E(IMPR)=81.003     E(VDW )=26.690     E(CDIH)=19.962     E(NOE )=25.970     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1592.917        E(kin)=811.656       temperature=1012.253   |
 | Etotal =781.261    grad(E)=64.631     E(BOND)=242.690    E(ANGL)=378.313    |
 | E(IMPR)=87.377     E(VDW )=24.350     E(CDIH)=21.300     E(NOE )=27.230     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1627.282        E(kin)=826.747       temperature=1031.073   |
 | Etotal =800.535    grad(E)=67.106     E(BOND)=270.878    E(ANGL)=374.111    |
 | E(IMPR)=84.679     E(VDW )=22.420     E(CDIH)=24.760     E(NOE )=23.688     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1624.513        E(kin)=802.011       temperature=1000.224   |
 | Etotal =822.501    grad(E)=65.133     E(BOND)=266.269    E(ANGL)=399.493    |
 | E(IMPR)=79.784     E(VDW )=22.845     E(CDIH)=26.496     E(NOE )=27.614     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1624.774        E(kin)=799.164       temperature=996.673    |
 | Etotal =825.611    grad(E)=66.492     E(BOND)=285.596    E(ANGL)=374.204    |
 | E(IMPR)=95.485     E(VDW )=22.215     E(CDIH)=29.650     E(NOE )=18.461     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1606.760        E(kin)=770.585       temperature=961.031    |
 | Etotal =836.175    grad(E)=68.965     E(BOND)=267.732    E(ANGL)=430.110    |
 | E(IMPR)=62.685     E(VDW )=21.454     E(CDIH)=31.336     E(NOE )=22.859     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1625.875        E(kin)=811.254       temperature=1011.751   |
 | Etotal =814.620    grad(E)=65.717     E(BOND)=266.279    E(ANGL)=388.420    |
 | E(IMPR)=75.806     E(VDW )=21.076     E(CDIH)=38.540     E(NOE )=24.499     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1605.907        E(kin)=835.338       temperature=1041.787   |
 | Etotal =770.569    grad(E)=63.563     E(BOND)=266.347    E(ANGL)=370.604    |
 | E(IMPR)=68.638     E(VDW )=18.378     E(CDIH)=27.113     E(NOE )=19.489     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1584.263        E(kin)=774.935       temperature=966.456    |
 | Etotal =809.329    grad(E)=66.540     E(BOND)=252.993    E(ANGL)=409.220    |
 | E(IMPR)=79.512     E(VDW )=15.990     E(CDIH)=28.418     E(NOE )=23.197     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1609.110        E(kin)=813.030       temperature=1013.966   |
 | Etotal =796.079    grad(E)=63.248     E(BOND)=249.218    E(ANGL)=389.673    |
 | E(IMPR)=84.218     E(VDW )=17.604     E(CDIH)=29.178     E(NOE )=26.188     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1583.167        E(kin)=803.866       temperature=1002.537   |
 | Etotal =779.300    grad(E)=62.220     E(BOND)=272.283    E(ANGL)=364.562    |
 | E(IMPR)=80.410     E(VDW )=22.022     E(CDIH)=30.735     E(NOE )=9.289      |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1601.252        E(kin)=802.854       temperature=1001.275   |
 | Etotal =798.398    grad(E)=67.857     E(BOND)=303.496    E(ANGL)=352.316    |
 | E(IMPR)=72.412     E(VDW )=25.784     E(CDIH)=28.908     E(NOE )=15.483     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1653.139        E(kin)=799.365       temperature=996.923    |
 | Etotal =853.775    grad(E)=64.920     E(BOND)=294.230    E(ANGL)=395.723    |
 | E(IMPR)=88.551     E(VDW )=30.090     E(CDIH)=30.028     E(NOE )=15.153     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1654.232        E(kin)=781.461       temperature=974.595    |
 | Etotal =872.771    grad(E)=66.717     E(BOND)=277.824    E(ANGL)=427.526    |
 | E(IMPR)=90.135     E(VDW )=29.699     E(CDIH)=24.340     E(NOE )=23.248     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1591.759        E(kin)=819.448       temperature=1021.970   |
 | Etotal =772.311    grad(E)=65.545     E(BOND)=265.731    E(ANGL)=358.464    |
 | E(IMPR)=77.550     E(VDW )=28.575     E(CDIH)=21.646     E(NOE )=20.344     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1585.287        E(kin)=840.459       temperature=1048.174   |
 | Etotal =744.827    grad(E)=61.183     E(BOND)=245.647    E(ANGL)=357.702    |
 | E(IMPR)=76.839     E(VDW )=27.304     E(CDIH)=20.023     E(NOE )=17.312     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1582.395        E(kin)=791.358       temperature=986.937    |
 | Etotal =791.037    grad(E)=64.681     E(BOND)=266.564    E(ANGL)=385.421    |
 | E(IMPR)=82.944     E(VDW )=25.560     E(CDIH)=18.810     E(NOE )=11.738     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1575.734        E(kin)=758.975       temperature=946.552    |
 | Etotal =816.759    grad(E)=69.727     E(BOND)=287.101    E(ANGL)=391.213    |
 | E(IMPR)=82.077     E(VDW )=24.241     E(CDIH)=15.012     E(NOE )=17.116     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1582.641        E(kin)=788.270       temperature=983.087    |
 | Etotal =794.371    grad(E)=63.189     E(BOND)=261.408    E(ANGL)=375.259    |
 | E(IMPR)=91.938     E(VDW )=22.821     E(CDIH)=18.135     E(NOE )=24.811     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1614.214        E(kin)=821.112       temperature=1024.045   |
 | Etotal =793.102    grad(E)=64.124     E(BOND)=276.003    E(ANGL)=362.959    |
 | E(IMPR)=77.586     E(VDW )=22.078     E(CDIH)=26.210     E(NOE )=28.267     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1590.152        E(kin)=818.758       temperature=1021.110   |
 | Etotal =771.393    grad(E)=62.947     E(BOND)=257.909    E(ANGL)=366.885    |
 | E(IMPR)=79.351     E(VDW )=22.663     E(CDIH)=31.523     E(NOE )=13.062     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1595.110        E(kin)=817.179       temperature=1019.140   |
 | Etotal =777.931    grad(E)=65.482     E(BOND)=273.191    E(ANGL)=363.923    |
 | E(IMPR)=71.475     E(VDW )=24.154     E(CDIH)=31.195     E(NOE )=13.993     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1577.848        E(kin)=828.533       temperature=1033.301   |
 | Etotal =749.315    grad(E)=63.826     E(BOND)=246.161    E(ANGL)=366.487    |
 | E(IMPR)=67.982     E(VDW )=25.469     E(CDIH)=25.199     E(NOE )=18.016     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1568.079        E(kin)=797.496       temperature=994.593    |
 | Etotal =770.583    grad(E)=63.971     E(BOND)=231.423    E(ANGL)=397.422    |
 | E(IMPR)=97.157     E(VDW )=25.202     E(CDIH)=8.464      E(NOE )=10.914     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1565.013        E(kin)=781.300       temperature=974.394    |
 | Etotal =783.713    grad(E)=64.681     E(BOND)=296.250    E(ANGL)=362.380    |
 | E(IMPR)=75.542     E(VDW )=23.940     E(CDIH)=8.399      E(NOE )=17.202     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1580.064        E(kin)=755.017       temperature=941.616    |
 | Etotal =825.046    grad(E)=67.521     E(BOND)=245.890    E(ANGL)=423.997    |
 | E(IMPR)=89.120     E(VDW )=21.901     E(CDIH)=18.005     E(NOE )=26.133     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1594.227        E(kin)=803.159       temperature=1001.655   |
 | Etotal =791.069    grad(E)=65.140     E(BOND)=257.000    E(ANGL)=401.699    |
 | E(IMPR)=72.071     E(VDW )=21.102     E(CDIH)=23.130     E(NOE )=16.066     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1595.403        E(kin)=783.749       temperature=977.448    |
 | Etotal =811.654    grad(E)=67.172     E(BOND)=289.612    E(ANGL)=376.429    |
 | E(IMPR)=85.322     E(VDW )=20.367     E(CDIH)=12.592     E(NOE )=27.333     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1609.958        E(kin)=809.159       temperature=1009.138   |
 | Etotal =800.799    grad(E)=66.660     E(BOND)=274.812    E(ANGL)=397.420    |
 | E(IMPR)=79.276     E(VDW )=19.955     E(CDIH)=13.566     E(NOE )=15.771     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1562.889        E(kin)=803.443       temperature=1002.010   |
 | Etotal =759.446    grad(E)=63.815     E(BOND)=275.343    E(ANGL)=362.535    |
 | E(IMPR)=70.236     E(VDW )=19.820     E(CDIH)=14.189     E(NOE )=17.324     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1556.607        E(kin)=850.024       temperature=1060.103   |
 | Etotal =706.583    grad(E)=60.481     E(BOND)=232.810    E(ANGL)=342.861    |
 | E(IMPR)=74.375     E(VDW )=19.815     E(CDIH)=15.846     E(NOE )=20.876     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1564.357        E(kin)=839.595       temperature=1047.097   |
 | Etotal =724.762    grad(E)=65.053     E(BOND)=236.966    E(ANGL)=359.392    |
 | E(IMPR)=75.088     E(VDW )=20.073     E(CDIH)=17.028     E(NOE )=16.214     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1561.172        E(kin)=795.692       temperature=992.343    |
 | Etotal =765.480    grad(E)=66.892     E(BOND)=293.887    E(ANGL)=325.584    |
 | E(IMPR)=86.870     E(VDW )=21.611     E(CDIH)=15.813     E(NOE )=21.715     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1567.826        E(kin)=805.385       temperature=1004.431   |
 | Etotal =762.441    grad(E)=65.749     E(BOND)=282.406    E(ANGL)=345.649    |
 | E(IMPR)=85.299     E(VDW )=23.808     E(CDIH)=13.434     E(NOE )=11.846     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1580.111        E(kin)=815.001       temperature=1016.424   |
 | Etotal =765.109    grad(E)=65.764     E(BOND)=253.813    E(ANGL)=374.625    |
 | E(IMPR)=66.820     E(VDW )=25.727     E(CDIH)=21.154     E(NOE )=22.970     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1591.657        E(kin)=790.719       temperature=986.140    |
 | Etotal =800.938    grad(E)=63.608     E(BOND)=235.800    E(ANGL)=409.949    |
 | E(IMPR)=93.835     E(VDW )=26.162     E(CDIH)=22.843     E(NOE )=12.350     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1587.854        E(kin)=801.004       temperature=998.967    |
 | Etotal =786.850    grad(E)=62.180     E(BOND)=266.276    E(ANGL)=365.105    |
 | E(IMPR)=88.355     E(VDW )=25.750     E(CDIH)=22.139     E(NOE )=19.225     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1599.280        E(kin)=787.628       temperature=982.286    |
 | Etotal =811.652    grad(E)=67.090     E(BOND)=259.864    E(ANGL)=402.303    |
 | E(IMPR)=83.677     E(VDW )=28.269     E(CDIH)=26.109     E(NOE )=11.431     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1586.046        E(kin)=793.702       temperature=989.861    |
 | Etotal =792.344    grad(E)=66.897     E(BOND)=265.239    E(ANGL)=388.161    |
 | E(IMPR)=71.010     E(VDW )=29.743     E(CDIH)=23.158     E(NOE )=15.034     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1580.514        E(kin)=804.846       temperature=1003.760   |
 | Etotal =775.668    grad(E)=67.716     E(BOND)=273.143    E(ANGL)=364.873    |
 | E(IMPR)=78.639     E(VDW )=27.326     E(CDIH)=19.274     E(NOE )=12.413     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1619.077        E(kin)=805.341       temperature=1004.377   |
 | Etotal =813.735    grad(E)=68.385     E(BOND)=287.398    E(ANGL)=377.605    |
 | E(IMPR)=77.117     E(VDW )=28.460     E(CDIH)=27.404     E(NOE )=15.752     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1619.963        E(kin)=823.329       temperature=1026.810   |
 | Etotal =796.634    grad(E)=65.963     E(BOND)=244.225    E(ANGL)=384.977    |
 | E(IMPR)=79.467     E(VDW )=27.157     E(CDIH)=30.884     E(NOE )=29.924     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1600.828        E(kin)=776.269       temperature=968.119    |
 | Etotal =824.559    grad(E)=67.856     E(BOND)=284.458    E(ANGL)=385.871    |
 | E(IMPR)=84.194     E(VDW )=23.843     E(CDIH)=19.094     E(NOE )=27.100     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1568.227        E(kin)=783.549       temperature=977.198    |
 | Etotal =784.679    grad(E)=68.811     E(BOND)=293.337    E(ANGL)=354.034    |
 | E(IMPR)=73.794     E(VDW )=20.568     E(CDIH)=16.957     E(NOE )=25.989     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1583.026        E(kin)=809.919       temperature=1010.086   |
 | Etotal =773.107    grad(E)=65.802     E(BOND)=266.929    E(ANGL)=363.304    |
 | E(IMPR)=83.300     E(VDW )=21.313     E(CDIH)=18.505     E(NOE )=19.756     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1574.039        E(kin)=808.332       temperature=1008.107   |
 | Etotal =765.706    grad(E)=67.031     E(BOND)=268.814    E(ANGL)=371.050    |
 | E(IMPR)=64.244     E(VDW )=22.114     E(CDIH)=19.139     E(NOE )=20.345     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1598.612        E(kin)=822.807       temperature=1026.159   |
 | Etotal =775.806    grad(E)=64.288     E(BOND)=259.440    E(ANGL)=357.087    |
 | E(IMPR)=93.073     E(VDW )=22.522     E(CDIH)=22.186     E(NOE )=21.497     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1581.123        E(kin)=796.453       temperature=993.293    |
 | Etotal =784.669    grad(E)=66.703     E(BOND)=271.585    E(ANGL)=386.286    |
 | E(IMPR)=79.981     E(VDW )=24.890     E(CDIH)=11.421     E(NOE )=10.507     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1569.896        E(kin)=774.612       temperature=966.053    |
 | Etotal =795.285    grad(E)=66.802     E(BOND)=269.964    E(ANGL)=394.350    |
 | E(IMPR)=84.220     E(VDW )=25.350     E(CDIH)=11.738     E(NOE )=9.663      |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1561.643        E(kin)=855.516       temperature=1066.952   |
 | Etotal =706.128    grad(E)=63.279     E(BOND)=244.295    E(ANGL)=339.154    |
 | E(IMPR)=68.133     E(VDW )=25.718     E(CDIH)=15.367     E(NOE )=13.460     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1570.912        E(kin)=743.008       temperature=926.638    |
 | Etotal =827.904    grad(E)=67.936     E(BOND)=322.449    E(ANGL)=369.964    |
 | E(IMPR)=65.967     E(VDW )=24.205     E(CDIH)=30.044     E(NOE )=15.275     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1569.304        E(kin)=775.743       temperature=967.463    |
 | Etotal =793.561    grad(E)=65.538     E(BOND)=283.437    E(ANGL)=357.348    |
 | E(IMPR)=81.082     E(VDW )=21.651     E(CDIH)=26.670     E(NOE )=23.373     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1562.297        E(kin)=765.462       temperature=954.642    |
 | Etotal =796.835    grad(E)=65.735     E(BOND)=265.861    E(ANGL)=388.752    |
 | E(IMPR)=89.387     E(VDW )=19.034     E(CDIH)=16.954     E(NOE )=16.847     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1560.616        E(kin)=794.176       temperature=990.453    |
 | Etotal =766.440    grad(E)=67.901     E(BOND)=272.378    E(ANGL)=370.199    |
 | E(IMPR)=82.902     E(VDW )=19.411     E(CDIH)=7.132      E(NOE )=14.418     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1554.223        E(kin)=757.809       temperature=945.097    |
 | Etotal =796.415    grad(E)=66.764     E(BOND)=299.040    E(ANGL)=345.361    |
 | E(IMPR)=89.145     E(VDW )=19.292     E(CDIH)=22.277     E(NOE )=21.300     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1578.584        E(kin)=796.358       temperature=993.174    |
 | Etotal =782.226    grad(E)=66.222     E(BOND)=272.915    E(ANGL)=367.346    |
 | E(IMPR)=93.772     E(VDW )=19.752     E(CDIH)=18.598     E(NOE )=9.843      |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1579.039        E(kin)=812.053       temperature=1012.748   |
 | Etotal =766.986    grad(E)=66.756     E(BOND)=288.025    E(ANGL)=328.658    |
 | E(IMPR)=78.557     E(VDW )=19.745     E(CDIH)=21.272     E(NOE )=30.730     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1562.494        E(kin)=770.649       temperature=961.111    |
 | Etotal =791.845    grad(E)=68.795     E(BOND)=301.359    E(ANGL)=366.149    |
 | E(IMPR)=69.879     E(VDW )=16.283     E(CDIH)=19.100     E(NOE )=19.076     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1568.283        E(kin)=803.832       temperature=1002.495   |
 | Etotal =764.451    grad(E)=66.502     E(BOND)=281.090    E(ANGL)=354.033    |
 | E(IMPR)=60.505     E(VDW )=17.060     E(CDIH)=17.842     E(NOE )=33.921     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1576.339        E(kin)=790.759       temperature=986.191    |
 | Etotal =785.580    grad(E)=68.899     E(BOND)=300.201    E(ANGL)=345.981    |
 | E(IMPR)=79.645     E(VDW )=15.923     E(CDIH)=22.924     E(NOE )=20.906     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1558.234        E(kin)=816.358       temperature=1018.117   |
 | Etotal =741.876    grad(E)=62.610     E(BOND)=275.945    E(ANGL)=343.780    |
 | E(IMPR)=72.301     E(VDW )=16.666     E(CDIH)=18.402     E(NOE )=14.782     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1564.221        E(kin)=803.120       temperature=1001.607   |
 | Etotal =761.101    grad(E)=66.458     E(BOND)=256.861    E(ANGL)=390.191    |
 | E(IMPR)=70.765     E(VDW )=19.611     E(CDIH)=12.111     E(NOE )=11.562     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1547.939        E(kin)=768.260       temperature=958.132    |
 | Etotal =779.678    grad(E)=65.524     E(BOND)=265.107    E(ANGL)=388.175    |
 | E(IMPR)=79.125     E(VDW )=18.256     E(CDIH)=16.005     E(NOE )=13.010     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1546.814        E(kin)=805.394       temperature=1004.442   |
 | Etotal =741.421    grad(E)=64.439     E(BOND)=244.197    E(ANGL)=371.391    |
 | E(IMPR)=64.170     E(VDW )=19.749     E(CDIH)=23.521     E(NOE )=18.393     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1549.214        E(kin)=765.008       temperature=954.076    |
 | Etotal =784.206    grad(E)=67.566     E(BOND)=289.603    E(ANGL)=361.736    |
 | E(IMPR)=82.288     E(VDW )=20.334     E(CDIH)=19.710     E(NOE )=10.535     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1566.118        E(kin)=801.822       temperature=999.988    |
 | Etotal =764.296    grad(E)=64.305     E(BOND)=289.450    E(ANGL)=334.279    |
 | E(IMPR)=77.536     E(VDW )=19.212     E(CDIH)=24.747     E(NOE )=19.073     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2997.784        E(kin)=790.656       temperature=986.062    |
 | Etotal =2207.128   grad(E)=164.578    E(BOND)=291.465    E(ANGL)=917.746    |
 | E(IMPR)=933.237    E(VDW )=19.270     E(CDIH)=23.274     E(NOE )=22.137     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1814.056        E(kin)=888.120       temperature=1107.614   |
 | Etotal =925.936    grad(E)=101.372    E(BOND)=291.846    E(ANGL)=382.655    |
 | E(IMPR)=165.390    E(VDW )=17.311     E(CDIH)=38.594     E(NOE )=30.142     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1731.609        E(kin)=851.265       temperature=1061.651   |
 | Etotal =880.343    grad(E)=98.155     E(BOND)=255.699    E(ANGL)=381.029    |
 | E(IMPR)=166.680    E(VDW )=16.181     E(CDIH)=31.183     E(NOE )=29.571     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1696.473        E(kin)=800.412       temperature=998.230    |
 | Etotal =896.061    grad(E)=100.090    E(BOND)=283.038    E(ANGL)=360.587    |
 | E(IMPR)=175.867    E(VDW )=18.029     E(CDIH)=17.591     E(NOE )=40.949     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1721.753        E(kin)=865.147       temperature=1078.964   |
 | Etotal =856.605    grad(E)=97.598     E(BOND)=272.562    E(ANGL)=373.694    |
 | E(IMPR)=137.427    E(VDW )=18.234     E(CDIH)=19.069     E(NOE )=35.620     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1736.192        E(kin)=745.580       temperature=929.846    |
 | Etotal =990.612    grad(E)=106.600    E(BOND)=351.558    E(ANGL)=399.176    |
 | E(IMPR)=188.465    E(VDW )=18.610     E(CDIH)=13.176     E(NOE )=19.628     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1687.016        E(kin)=783.183       temperature=976.742    |
 | Etotal =903.833    grad(E)=97.029     E(BOND)=272.523    E(ANGL)=427.253    |
 | E(IMPR)=139.161    E(VDW )=21.016     E(CDIH)=18.857     E(NOE )=25.024     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1697.572        E(kin)=823.902       temperature=1027.525   |
 | Etotal =873.671    grad(E)=97.772     E(BOND)=287.422    E(ANGL)=413.537    |
 | E(IMPR)=122.641    E(VDW )=20.441     E(CDIH)=17.490     E(NOE )=12.140     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1674.159        E(kin)=833.792       temperature=1039.859   |
 | Etotal =840.368    grad(E)=94.789     E(BOND)=234.114    E(ANGL)=397.841    |
 | E(IMPR)=156.377    E(VDW )=18.515     E(CDIH)=19.450     E(NOE )=14.070     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1713.552        E(kin)=779.448       temperature=972.085    |
 | Etotal =934.104    grad(E)=99.498     E(BOND)=290.086    E(ANGL)=451.133    |
 | E(IMPR)=119.783    E(VDW )=18.642     E(CDIH)=24.174     E(NOE )=30.286     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1697.591        E(kin)=783.116       temperature=976.660    |
 | Etotal =914.475    grad(E)=99.894     E(BOND)=278.159    E(ANGL)=446.711    |
 | E(IMPR)=136.623    E(VDW )=20.432     E(CDIH)=10.928     E(NOE )=21.622     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1668.502        E(kin)=783.508       temperature=977.148    |
 | Etotal =884.994    grad(E)=96.456     E(BOND)=259.354    E(ANGL)=421.892    |
 | E(IMPR)=147.739    E(VDW )=19.710     E(CDIH)=17.099     E(NOE )=19.200     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1707.703        E(kin)=793.891       temperature=990.097    |
 | Etotal =913.812    grad(E)=96.622     E(BOND)=307.769    E(ANGL)=407.795    |
 | E(IMPR)=136.551    E(VDW )=19.530     E(CDIH)=23.342     E(NOE )=18.824     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1684.857        E(kin)=791.996       temperature=987.734    |
 | Etotal =892.861    grad(E)=100.480    E(BOND)=280.129    E(ANGL)=429.758    |
 | E(IMPR)=129.484    E(VDW )=18.608     E(CDIH)=16.398     E(NOE )=18.484     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1698.833        E(kin)=771.870       temperature=962.634    |
 | Etotal =926.963    grad(E)=97.120     E(BOND)=291.501    E(ANGL)=464.608    |
 | E(IMPR)=111.308    E(VDW )=18.208     E(CDIH)=18.841     E(NOE )=22.498     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1691.441        E(kin)=819.300       temperature=1021.786   |
 | Etotal =872.141    grad(E)=97.096     E(BOND)=290.807    E(ANGL)=378.843    |
 | E(IMPR)=130.004    E(VDW )=19.976     E(CDIH)=38.059     E(NOE )=14.451     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1702.976        E(kin)=837.543       temperature=1044.537   |
 | Etotal =865.433    grad(E)=92.728     E(BOND)=268.374    E(ANGL)=393.343    |
 | E(IMPR)=137.647    E(VDW )=20.758     E(CDIH)=25.173     E(NOE )=20.137     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1729.105        E(kin)=769.568       temperature=959.763    |
 | Etotal =959.537    grad(E)=100.497    E(BOND)=276.448    E(ANGL)=473.029    |
 | E(IMPR)=148.312    E(VDW )=21.615     E(CDIH)=15.643     E(NOE )=24.489     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1707.950        E(kin)=782.156       temperature=975.462    |
 | Etotal =925.794    grad(E)=97.675     E(BOND)=305.254    E(ANGL)=424.693    |
 | E(IMPR)=133.503    E(VDW )=19.723     E(CDIH)=17.723     E(NOE )=24.899     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1693.531        E(kin)=849.566       temperature=1059.532   |
 | Etotal =843.965    grad(E)=93.960     E(BOND)=291.672    E(ANGL)=383.953    |
 | E(IMPR)=113.545    E(VDW )=18.387     E(CDIH)=18.802     E(NOE )=17.605     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1668.959        E(kin)=752.387       temperature=938.335    |
 | Etotal =916.572    grad(E)=99.248     E(BOND)=284.332    E(ANGL)=463.499    |
 | E(IMPR)=124.936    E(VDW )=18.726     E(CDIH)=12.683     E(NOE )=12.397     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1678.896        E(kin)=816.863       temperature=1018.746   |
 | Etotal =862.033    grad(E)=93.163     E(BOND)=293.960    E(ANGL)=409.837    |
 | E(IMPR)=101.167    E(VDW )=18.973     E(CDIH)=15.954     E(NOE )=22.143     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1683.253        E(kin)=786.152       temperature=980.445    |
 | Etotal =897.101    grad(E)=94.267     E(BOND)=277.143    E(ANGL)=465.239    |
 | E(IMPR)=104.850    E(VDW )=20.658     E(CDIH)=11.206     E(NOE )=18.005     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1693.077        E(kin)=784.026       temperature=977.794    |
 | Etotal =909.051    grad(E)=95.954     E(BOND)=297.559    E(ANGL)=447.023    |
 | E(IMPR)=111.419    E(VDW )=19.475     E(CDIH)=10.883     E(NOE )=22.691     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1706.334        E(kin)=832.211       temperature=1037.888   |
 | Etotal =874.123    grad(E)=92.205     E(BOND)=287.950    E(ANGL)=380.229    |
 | E(IMPR)=142.131    E(VDW )=18.983     E(CDIH)=21.940     E(NOE )=22.890     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1691.372        E(kin)=832.766       temperature=1038.580   |
 | Etotal =858.605    grad(E)=94.801     E(BOND)=283.850    E(ANGL)=405.466    |
 | E(IMPR)=102.387    E(VDW )=20.183     E(CDIH)=13.049     E(NOE )=33.670     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1669.190        E(kin)=822.737       temperature=1026.072   |
 | Etotal =846.453    grad(E)=94.637     E(BOND)=261.504    E(ANGL)=400.735    |
 | E(IMPR)=118.158    E(VDW )=22.339     E(CDIH)=10.646     E(NOE )=33.070     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1694.228        E(kin)=835.460       temperature=1041.940   |
 | Etotal =858.768    grad(E)=93.843     E(BOND)=300.241    E(ANGL)=397.525    |
 | E(IMPR)=91.084     E(VDW )=23.446     E(CDIH)=21.426     E(NOE )=25.046     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1711.719        E(kin)=802.996       temperature=1001.452   |
 | Etotal =908.723    grad(E)=98.365     E(BOND)=308.686    E(ANGL)=398.373    |
 | E(IMPR)=122.651    E(VDW )=25.410     E(CDIH)=21.724     E(NOE )=31.879     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1692.327        E(kin)=807.359       temperature=1006.894   |
 | Etotal =884.968    grad(E)=99.624     E(BOND)=274.085    E(ANGL)=445.365    |
 | E(IMPR)=110.383    E(VDW )=23.358     E(CDIH)=19.221     E(NOE )=12.557     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1697.887        E(kin)=769.625       temperature=959.834    |
 | Etotal =928.262    grad(E)=101.791    E(BOND)=299.035    E(ANGL)=422.821    |
 | E(IMPR)=147.948    E(VDW )=24.676     E(CDIH)=21.521     E(NOE )=12.261     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1691.326        E(kin)=803.946       temperature=1002.637   |
 | Etotal =887.379    grad(E)=102.007    E(BOND)=306.155    E(ANGL)=397.710    |
 | E(IMPR)=128.985    E(VDW )=21.836     E(CDIH)=15.262     E(NOE )=17.430     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1680.692        E(kin)=829.514       temperature=1034.524   |
 | Etotal =851.178    grad(E)=91.948     E(BOND)=286.837    E(ANGL)=392.888    |
 | E(IMPR)=117.923    E(VDW )=19.933     E(CDIH)=12.213     E(NOE )=21.384     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1687.340        E(kin)=780.640       temperature=973.570    |
 | Etotal =906.700    grad(E)=101.294    E(BOND)=297.308    E(ANGL)=414.591    |
 | E(IMPR)=118.894    E(VDW )=19.291     E(CDIH)=21.097     E(NOE )=35.520     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1676.363        E(kin)=809.943       temperature=1010.116   |
 | Etotal =866.420    grad(E)=99.224     E(BOND)=280.657    E(ANGL)=418.465    |
 | E(IMPR)=114.885    E(VDW )=19.059     E(CDIH)=15.159     E(NOE )=18.195     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1690.945        E(kin)=874.731       temperature=1090.916   |
 | Etotal =816.214    grad(E)=95.476     E(BOND)=251.641    E(ANGL)=390.321    |
 | E(IMPR)=107.168    E(VDW )=17.520     E(CDIH)=25.389     E(NOE )=24.175     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1692.678        E(kin)=750.384       temperature=935.837    |
 | Etotal =942.294    grad(E)=101.251    E(BOND)=264.594    E(ANGL)=484.281    |
 | E(IMPR)=138.113    E(VDW )=17.698     E(CDIH)=18.508     E(NOE )=19.100     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1671.500        E(kin)=840.062       temperature=1047.679   |
 | Etotal =831.438    grad(E)=99.784     E(BOND)=242.840    E(ANGL)=405.030    |
 | E(IMPR)=124.926    E(VDW )=16.022     E(CDIH)=14.407     E(NOE )=28.214     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1692.526        E(kin)=829.758       temperature=1034.829   |
 | Etotal =862.768    grad(E)=96.222     E(BOND)=325.560    E(ANGL)=373.582    |
 | E(IMPR)=101.055    E(VDW )=16.114     E(CDIH)=24.473     E(NOE )=21.984     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1689.763        E(kin)=795.340       temperature=991.904    |
 | Etotal =894.424    grad(E)=101.209    E(BOND)=279.409    E(ANGL)=429.295    |
 | E(IMPR)=130.332    E(VDW )=15.704     E(CDIH)=21.482     E(NOE )=18.201     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1727.843        E(kin)=786.756       temperature=981.198    |
 | Etotal =941.087    grad(E)=103.897    E(BOND)=343.480    E(ANGL)=415.060    |
 | E(IMPR)=122.298    E(VDW )=15.189     E(CDIH)=17.888     E(NOE )=27.172     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1693.337        E(kin)=766.491       temperature=955.925    |
 | Etotal =926.846    grad(E)=102.818    E(BOND)=335.953    E(ANGL)=393.171    |
 | E(IMPR)=130.163    E(VDW )=14.832     E(CDIH)=21.345     E(NOE )=31.380     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1693.154        E(kin)=797.044       temperature=994.029    |
 | Etotal =896.110    grad(E)=101.758    E(BOND)=316.981    E(ANGL)=435.174    |
 | E(IMPR)=82.278     E(VDW )=16.600     E(CDIH)=20.392     E(NOE )=24.685     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1680.757        E(kin)=794.203       temperature=990.486    |
 | Etotal =886.554    grad(E)=97.087     E(BOND)=282.213    E(ANGL)=450.354    |
 | E(IMPR)=93.694     E(VDW )=16.334     E(CDIH)=19.670     E(NOE )=24.288     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1672.059        E(kin)=829.612       temperature=1034.646   |
 | Etotal =842.447    grad(E)=92.215     E(BOND)=314.582    E(ANGL)=367.723    |
 | E(IMPR)=90.116     E(VDW )=15.214     E(CDIH)=21.836     E(NOE )=32.976     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1675.048        E(kin)=795.906       temperature=992.610    |
 | Etotal =879.142    grad(E)=96.261     E(BOND)=325.507    E(ANGL)=404.253    |
 | E(IMPR)=96.048     E(VDW )=15.447     E(CDIH)=18.623     E(NOE )=19.263     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1657.141        E(kin)=792.519       temperature=988.386    |
 | Etotal =864.621    grad(E)=97.638     E(BOND)=257.965    E(ANGL)=439.896    |
 | E(IMPR)=119.049    E(VDW )=13.705     E(CDIH)=17.659     E(NOE )=16.348     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1662.058        E(kin)=778.253       temperature=970.594    |
 | Etotal =883.805    grad(E)=98.583     E(BOND)=311.539    E(ANGL)=429.076    |
 | E(IMPR)=99.864     E(VDW )=12.821     E(CDIH)=16.142     E(NOE )=14.362     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1646.030        E(kin)=788.509       temperature=983.385    |
 | Etotal =857.520    grad(E)=96.595     E(BOND)=322.324    E(ANGL)=361.197    |
 | E(IMPR)=116.517    E(VDW )=12.017     E(CDIH)=20.682     E(NOE )=24.784     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1672.490        E(kin)=783.783       temperature=977.490    |
 | Etotal =888.708    grad(E)=101.941    E(BOND)=267.951    E(ANGL)=449.489    |
 | E(IMPR)=119.657    E(VDW )=12.500     E(CDIH)=19.777     E(NOE )=19.334     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1676.131        E(kin)=794.515       temperature=990.875    |
 | Etotal =881.616    grad(E)=99.052     E(BOND)=288.412    E(ANGL)=424.903    |
 | E(IMPR)=110.820    E(VDW )=13.874     E(CDIH)=17.458     E(NOE )=26.148     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1667.036        E(kin)=829.397       temperature=1034.378   |
 | Etotal =837.639    grad(E)=96.438     E(BOND)=275.544    E(ANGL)=390.181    |
 | E(IMPR)=110.243    E(VDW )=14.171     E(CDIH)=16.648     E(NOE )=30.852     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1692.728        E(kin)=823.958       temperature=1027.595   |
 | Etotal =868.770    grad(E)=97.669     E(BOND)=285.153    E(ANGL)=407.977    |
 | E(IMPR)=105.360    E(VDW )=14.693     E(CDIH)=20.768     E(NOE )=34.819     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1681.602        E(kin)=852.104       temperature=1062.697   |
 | Etotal =829.498    grad(E)=96.514     E(BOND)=314.577    E(ANGL)=352.119    |
 | E(IMPR)=105.789    E(VDW )=14.397     E(CDIH)=11.244     E(NOE )=31.373     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1664.518        E(kin)=828.587       temperature=1033.368   |
 | Etotal =835.931    grad(E)=96.506     E(BOND)=273.965    E(ANGL)=399.891    |
 | E(IMPR)=107.254    E(VDW )=14.749     E(CDIH)=11.711     E(NOE )=28.361     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1678.297        E(kin)=800.705       temperature=998.595    |
 | Etotal =877.592    grad(E)=98.280     E(BOND)=278.759    E(ANGL)=402.801    |
 | E(IMPR)=120.226    E(VDW )=15.045     E(CDIH)=19.448     E(NOE )=41.312     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1671.570        E(kin)=858.305       temperature=1070.430   |
 | Etotal =813.265    grad(E)=98.247     E(BOND)=254.853    E(ANGL)=393.327    |
 | E(IMPR)=123.188    E(VDW )=14.855     E(CDIH)=15.072     E(NOE )=11.970     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1655.049        E(kin)=817.608       temperature=1019.676   |
 | Etotal =837.440    grad(E)=95.131     E(BOND)=269.864    E(ANGL)=419.443    |
 | E(IMPR)=90.941     E(VDW )=17.056     E(CDIH)=14.930     E(NOE )=25.206     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1672.832        E(kin)=798.969       temperature=996.430    |
 | Etotal =873.863    grad(E)=101.255    E(BOND)=304.637    E(ANGL)=387.054    |
 | E(IMPR)=130.596    E(VDW )=17.232     E(CDIH)=14.957     E(NOE )=19.388     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1675.090        E(kin)=800.949       temperature=998.899    |
 | Etotal =874.141    grad(E)=97.479     E(BOND)=309.051    E(ANGL)=395.590    |
 | E(IMPR)=118.555    E(VDW )=16.970     E(CDIH)=12.134     E(NOE )=21.841     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1687.125        E(kin)=789.469       temperature=984.582    |
 | Etotal =897.656    grad(E)=102.121    E(BOND)=262.410    E(ANGL)=437.099    |
 | E(IMPR)=135.498    E(VDW )=17.923     E(CDIH)=19.134     E(NOE )=25.592     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1713.233        E(kin)=776.178       temperature=968.007    |
 | Etotal =937.054    grad(E)=105.070    E(BOND)=309.478    E(ANGL)=443.787    |
 | E(IMPR)=123.095    E(VDW )=16.867     E(CDIH)=13.699     E(NOE )=30.129     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1699.619        E(kin)=780.707       temperature=973.655    |
 | Etotal =918.911    grad(E)=103.462    E(BOND)=294.104    E(ANGL)=460.756    |
 | E(IMPR)=110.295    E(VDW )=15.207     E(CDIH)=16.696     E(NOE )=21.854     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1674.524        E(kin)=818.544       temperature=1020.842   |
 | Etotal =855.981    grad(E)=98.105     E(BOND)=303.018    E(ANGL)=382.894    |
 | E(IMPR)=113.830    E(VDW )=14.388     E(CDIH)=15.450     E(NOE )=26.402     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1687.307        E(kin)=825.378       temperature=1029.366   |
 | Etotal =861.930    grad(E)=100.532    E(BOND)=325.801    E(ANGL)=379.440    |
 | E(IMPR)=101.978    E(VDW )=13.738     E(CDIH)=12.641     E(NOE )=28.332     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1678.349        E(kin)=849.666       temperature=1059.657   |
 | Etotal =828.682    grad(E)=92.431     E(BOND)=270.372    E(ANGL)=400.347    |
 | E(IMPR)=98.498     E(VDW )=14.127     E(CDIH)=11.246     E(NOE )=34.093     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1676.272        E(kin)=820.772       temperature=1023.622   |
 | Etotal =855.500    grad(E)=98.854     E(BOND)=296.188    E(ANGL)=401.033    |
 | E(IMPR)=101.253    E(VDW )=15.103     E(CDIH)=18.168     E(NOE )=23.756     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1679.279        E(kin)=813.833       temperature=1014.968   |
 | Etotal =865.445    grad(E)=94.512     E(BOND)=275.898    E(ANGL)=431.789    |
 | E(IMPR)=96.686     E(VDW )=17.765     E(CDIH)=25.009     E(NOE )=18.299     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1690.530        E(kin)=812.106       temperature=1012.814   |
 | Etotal =878.423    grad(E)=96.944     E(BOND)=313.937    E(ANGL)=399.093    |
 | E(IMPR)=110.140    E(VDW )=18.189     E(CDIH)=21.228     E(NOE )=15.837     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1681.089        E(kin)=742.537       temperature=926.051    |
 | Etotal =938.552    grad(E)=102.192    E(BOND)=331.034    E(ANGL)=446.098    |
 | E(IMPR)=100.276    E(VDW )=18.196     E(CDIH)=21.567     E(NOE )=21.381     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1676.050        E(kin)=819.792       temperature=1022.399   |
 | Etotal =856.258    grad(E)=92.901     E(BOND)=300.109    E(ANGL)=384.669    |
 | E(IMPR)=106.245    E(VDW )=19.557     E(CDIH)=20.358     E(NOE )=25.320     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1693.856        E(kin)=775.698       temperature=967.408    |
 | Etotal =918.158    grad(E)=98.198     E(BOND)=316.120    E(ANGL)=442.236    |
 | E(IMPR)=103.115    E(VDW )=18.907     E(CDIH)=16.657     E(NOE )=21.123     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1692.717        E(kin)=775.651       temperature=967.350    |
 | Etotal =917.066    grad(E)=100.797    E(BOND)=304.486    E(ANGL)=461.269    |
 | E(IMPR)=96.322     E(VDW )=18.697     E(CDIH)=18.610     E(NOE )=17.682     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1678.346        E(kin)=798.673       temperature=996.061    |
 | Etotal =879.673    grad(E)=96.652     E(BOND)=309.339    E(ANGL)=403.375    |
 | E(IMPR)=102.691    E(VDW )=18.560     E(CDIH)=14.133     E(NOE )=31.576     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1691.687        E(kin)=782.279       temperature=975.615    |
 | Etotal =909.408    grad(E)=97.957     E(BOND)=303.504    E(ANGL)=435.315    |
 | E(IMPR)=116.070    E(VDW )=19.167     E(CDIH)=13.412     E(NOE )=21.941     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1703.244        E(kin)=733.799       temperature=915.154    |
 | Etotal =969.445    grad(E)=99.776     E(BOND)=322.084    E(ANGL)=470.085    |
 | E(IMPR)=122.547    E(VDW )=19.016     E(CDIH)=13.648     E(NOE )=22.064     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1709.584        E(kin)=847.156       temperature=1056.526   |
 | Etotal =862.428    grad(E)=91.671     E(BOND)=284.823    E(ANGL)=414.096    |
 | E(IMPR)=110.332    E(VDW )=20.064     E(CDIH)=14.122     E(NOE )=18.992     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1661.119        E(kin)=800.727       temperature=998.622    |
 | Etotal =860.393    grad(E)=94.621     E(BOND)=254.332    E(ANGL)=442.127    |
 | E(IMPR)=109.871    E(VDW )=16.840     E(CDIH)=12.058     E(NOE )=25.165     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1658.193        E(kin)=784.363       temperature=978.214    |
 | Etotal =873.830    grad(E)=98.651     E(BOND)=270.527    E(ANGL)=428.168    |
 | E(IMPR)=121.848    E(VDW )=16.145     E(CDIH)=10.190     E(NOE )=26.952     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1667.715        E(kin)=806.733       temperature=1006.113   |
 | Etotal =860.982    grad(E)=91.763     E(BOND)=327.688    E(ANGL)=370.055    |
 | E(IMPR)=91.682     E(VDW )=15.083     E(CDIH)=18.811     E(NOE )=37.662     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1702.553        E(kin)=794.987       temperature=991.464    |
 | Etotal =907.566    grad(E)=98.925     E(BOND)=339.553    E(ANGL)=409.072    |
 | E(IMPR)=106.554    E(VDW )=15.573     E(CDIH)=18.678     E(NOE )=18.135     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1691.568        E(kin)=799.304       temperature=996.848    |
 | Etotal =892.263    grad(E)=95.810     E(BOND)=285.889    E(ANGL)=427.132    |
 | E(IMPR)=119.753    E(VDW )=15.514     E(CDIH)=19.203     E(NOE )=24.773     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1691.562        E(kin)=784.236       temperature=978.055    |
 | Etotal =907.327    grad(E)=95.254     E(BOND)=311.828    E(ANGL)=417.218    |
 | E(IMPR)=122.300    E(VDW )=15.530     E(CDIH)=20.454     E(NOE )=19.997     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1694.442        E(kin)=764.052       temperature=952.884    |
 | Etotal =930.390    grad(E)=98.969     E(BOND)=300.474    E(ANGL)=453.529    |
 | E(IMPR)=120.602    E(VDW )=15.691     E(CDIH)=14.796     E(NOE )=25.298     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1681.158        E(kin)=788.607       temperature=983.507    |
 | Etotal =892.551    grad(E)=94.929     E(BOND)=309.361    E(ANGL)=417.180    |
 | E(IMPR)=100.264    E(VDW )=16.802     E(CDIH)=19.749     E(NOE )=29.194     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1689.667        E(kin)=790.661       temperature=986.068    |
 | Etotal =899.007    grad(E)=95.865     E(BOND)=321.200    E(ANGL)=411.151    |
 | E(IMPR)=103.670    E(VDW )=18.767     E(CDIH)=21.786     E(NOE )=22.432     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1699.262        E(kin)=863.430       temperature=1076.822   |
 | Etotal =835.832    grad(E)=93.688     E(BOND)=262.483    E(ANGL)=403.483    |
 | E(IMPR)=107.299    E(VDW )=20.034     E(CDIH)=24.239     E(NOE )=18.292     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1705.663        E(kin)=794.674       temperature=991.073    |
 | Etotal =910.990    grad(E)=97.947     E(BOND)=310.419    E(ANGL)=419.553    |
 | E(IMPR)=113.346    E(VDW )=18.958     E(CDIH)=25.396     E(NOE )=23.317     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1676.265        E(kin)=852.401       temperature=1063.068   |
 | Etotal =823.864    grad(E)=93.772     E(BOND)=310.748    E(ANGL)=358.714    |
 | E(IMPR)=97.386     E(VDW )=18.841     E(CDIH)=18.089     E(NOE )=20.085     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1679.703        E(kin)=813.399       temperature=1014.427   |
 | Etotal =866.304    grad(E)=95.603     E(BOND)=294.547    E(ANGL)=416.956    |
 | E(IMPR)=96.315     E(VDW )=18.364     E(CDIH)=19.699     E(NOE )=20.424     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1692.526        E(kin)=794.561       temperature=990.932    |
 | Etotal =897.966    grad(E)=98.023     E(BOND)=311.891    E(ANGL)=404.936    |
 | E(IMPR)=121.126    E(VDW )=15.888     E(CDIH)=20.642     E(NOE )=23.482     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1679.573        E(kin)=821.052       temperature=1023.971   |
 | Etotal =858.521    grad(E)=96.435     E(BOND)=310.252    E(ANGL)=379.965    |
 | E(IMPR)=111.900    E(VDW )=14.654     E(CDIH)=16.182     E(NOE )=25.568     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1669.006        E(kin)=777.594       temperature=969.772    |
 | Etotal =891.412    grad(E)=99.688     E(BOND)=290.556    E(ANGL)=433.236    |
 | E(IMPR)=120.625    E(VDW )=15.270     E(CDIH)=16.688     E(NOE )=15.037     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1660.367        E(kin)=785.938       temperature=980.178    |
 | Etotal =874.429    grad(E)=94.770     E(BOND)=278.005    E(ANGL)=454.975    |
 | E(IMPR)=91.440     E(VDW )=16.279     E(CDIH)=18.421     E(NOE )=15.310     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1683.258        E(kin)=847.501       temperature=1056.956   |
 | Etotal =835.758    grad(E)=95.852     E(BOND)=294.066    E(ANGL)=383.038    |
 | E(IMPR)=99.462     E(VDW )=17.364     E(CDIH)=19.470     E(NOE )=22.357     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1704.239        E(kin)=827.342       temperature=1031.816   |
 | Etotal =876.897    grad(E)=98.996     E(BOND)=279.926    E(ANGL)=418.935    |
 | E(IMPR)=123.491    E(VDW )=18.304     E(CDIH)=15.543     E(NOE )=20.698     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1676.608        E(kin)=755.836       temperature=942.637    |
 | Etotal =920.772    grad(E)=102.645    E(BOND)=329.034    E(ANGL)=431.331    |
 | E(IMPR)=106.384    E(VDW )=20.223     E(CDIH)=19.931     E(NOE )=13.868     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1722.586        E(kin)=791.661       temperature=987.316    |
 | Etotal =930.926    grad(E)=100.275    E(BOND)=268.105    E(ANGL)=472.279    |
 | E(IMPR)=122.756    E(VDW )=19.903     E(CDIH)=23.950     E(NOE )=23.931     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1687.970        E(kin)=818.583       temperature=1020.891   |
 | Etotal =869.387    grad(E)=97.248     E(BOND)=281.848    E(ANGL)=387.593    |
 | E(IMPR)=136.180    E(VDW )=19.225     E(CDIH)=30.581     E(NOE )=13.961     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1715.763        E(kin)=781.215       temperature=974.288    |
 | Etotal =934.547    grad(E)=96.959     E(BOND)=334.467    E(ANGL)=435.090    |
 | E(IMPR)=101.315    E(VDW )=20.902     E(CDIH)=24.094     E(NOE )=18.679     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1694.729        E(kin)=790.533       temperature=985.909    |
 | Etotal =904.197    grad(E)=96.788     E(BOND)=330.477    E(ANGL)=388.409    |
 | E(IMPR)=122.771    E(VDW )=22.293     E(CDIH)=21.230     E(NOE )=19.017     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1708.426        E(kin)=802.331       temperature=1000.623   |
 | Etotal =906.095    grad(E)=96.247     E(BOND)=311.378    E(ANGL)=396.906    |
 | E(IMPR)=121.128    E(VDW )=21.992     E(CDIH)=19.280     E(NOE )=35.412     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1717.472        E(kin)=838.030       temperature=1045.144   |
 | Etotal =879.442    grad(E)=99.251     E(BOND)=281.516    E(ANGL)=409.237    |
 | E(IMPR)=119.876    E(VDW )=23.149     E(CDIH)=24.305     E(NOE )=21.360     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1692.302        E(kin)=768.656       temperature=958.626    |
 | Etotal =923.646    grad(E)=100.323    E(BOND)=275.446    E(ANGL)=459.842    |
 | E(IMPR)=119.309    E(VDW )=26.530     E(CDIH)=25.782     E(NOE )=16.738     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1742.084        E(kin)=790.484       temperature=985.848    |
 | Etotal =951.600    grad(E)=99.333     E(BOND)=279.530    E(ANGL)=471.967    |
 | E(IMPR)=121.484    E(VDW )=25.652     E(CDIH)=30.557     E(NOE )=22.411     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1738.113        E(kin)=811.124       temperature=1011.589   |
 | Etotal =926.989    grad(E)=100.888    E(BOND)=370.136    E(ANGL)=383.675    |
 | E(IMPR)=100.641    E(VDW )=24.011     E(CDIH)=27.109     E(NOE )=21.418     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1730.400        E(kin)=781.541       temperature=974.695    |
 | Etotal =948.858    grad(E)=102.181    E(BOND)=307.173    E(ANGL)=456.101    |
 | E(IMPR)=113.809    E(VDW )=22.727     E(CDIH)=28.608     E(NOE )=20.440     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1721.527        E(kin)=866.371       temperature=1080.490   |
 | Etotal =855.157    grad(E)=97.615     E(BOND)=307.553    E(ANGL)=381.334    |
 | E(IMPR)=97.700     E(VDW )=20.430     E(CDIH)=25.014     E(NOE )=23.125     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1717.129        E(kin)=758.312       temperature=945.725    |
 | Etotal =958.817    grad(E)=101.868    E(BOND)=283.070    E(ANGL)=487.305    |
 | E(IMPR)=111.650    E(VDW )=19.390     E(CDIH)=31.281     E(NOE )=26.120     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1733.427        E(kin)=833.207       temperature=1039.129   |
 | Etotal =900.220    grad(E)=99.312     E(BOND)=314.160    E(ANGL)=407.403    |
 | E(IMPR)=112.968    E(VDW )=19.161     E(CDIH)=27.367     E(NOE )=19.162     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1715.954        E(kin)=780.349       temperature=973.209    |
 | Etotal =935.605    grad(E)=102.419    E(BOND)=267.108    E(ANGL)=487.497    |
 | E(IMPR)=104.843    E(VDW )=19.592     E(CDIH)=23.899     E(NOE )=32.664     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1708.582        E(kin)=794.898       temperature=991.353    |
 | Etotal =913.684    grad(E)=100.922    E(BOND)=298.256    E(ANGL)=442.892    |
 | E(IMPR)=102.695    E(VDW )=20.361     E(CDIH)=18.278     E(NOE )=31.201     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1711.263        E(kin)=828.854       temperature=1033.701   |
 | Etotal =882.409    grad(E)=101.282    E(BOND)=291.278    E(ANGL)=405.561    |
 | E(IMPR)=119.693    E(VDW )=22.798     E(CDIH)=18.771     E(NOE )=24.309     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1695.594        E(kin)=779.514       temperature=972.167    |
 | Etotal =916.080    grad(E)=101.350    E(BOND)=329.437    E(ANGL)=427.963    |
 | E(IMPR)=104.971    E(VDW )=22.622     E(CDIH)=19.258     E(NOE )=11.829     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1718.445        E(kin)=773.670       temperature=964.878    |
 | Etotal =944.775    grad(E)=105.003    E(BOND)=306.945    E(ANGL)=461.217    |
 | E(IMPR)=114.164    E(VDW )=23.620     E(CDIH)=20.138     E(NOE )=18.691     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1718.543        E(kin)=849.417       temperature=1059.346   |
 | Etotal =869.127    grad(E)=100.114    E(BOND)=314.884    E(ANGL)=377.558    |
 | E(IMPR)=114.366    E(VDW )=24.477     E(CDIH)=26.741     E(NOE )=11.100     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1724.720        E(kin)=835.865       temperature=1042.445   |
 | Etotal =888.855    grad(E)=100.246    E(BOND)=334.269    E(ANGL)=381.577    |
 | E(IMPR)=101.845    E(VDW )=25.564     E(CDIH)=25.748     E(NOE )=19.851     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1731.519        E(kin)=814.433       temperature=1015.716   |
 | Etotal =917.086    grad(E)=98.308     E(BOND)=299.136    E(ANGL)=428.550    |
 | E(IMPR)=111.159    E(VDW )=25.438     E(CDIH)=24.069     E(NOE )=28.734     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1718.996        E(kin)=820.071       temperature=1022.748   |
 | Etotal =898.924    grad(E)=98.436     E(BOND)=299.254    E(ANGL)=433.263    |
 | E(IMPR)=97.969     E(VDW )=24.648     E(CDIH)=21.102     E(NOE )=22.688     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1720.185        E(kin)=797.797       temperature=994.969    |
 | Etotal =922.388    grad(E)=101.610    E(BOND)=309.106    E(ANGL)=411.765    |
 | E(IMPR)=129.658    E(VDW )=21.698     E(CDIH)=22.407     E(NOE )=27.754     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1709.636        E(kin)=779.533       temperature=972.191    |
 | Etotal =930.103    grad(E)=103.658    E(BOND)=317.843    E(ANGL)=425.372    |
 | E(IMPR)=135.082    E(VDW )=20.314     E(CDIH)=18.690     E(NOE )=12.802     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1713.586        E(kin)=841.563       temperature=1049.550   |
 | Etotal =872.024    grad(E)=98.759     E(BOND)=288.057    E(ANGL)=437.923    |
 | E(IMPR)=95.179     E(VDW )=19.947     E(CDIH)=18.627     E(NOE )=12.290     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1704.959        E(kin)=777.170       temperature=969.244    |
 | Etotal =927.789    grad(E)=98.516     E(BOND)=325.674    E(ANGL)=448.081    |
 | E(IMPR)=90.295     E(VDW )=19.858     E(CDIH)=18.075     E(NOE )=25.806     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1684.023        E(kin)=898.829       temperature=1120.970   |
 | Etotal =785.193    grad(E)=91.160     E(BOND)=275.514    E(ANGL)=377.682    |
 | E(IMPR)=82.478     E(VDW )=20.637     E(CDIH)=14.753     E(NOE )=14.130     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1701.011        E(kin)=787.626       temperature=982.283    |
 | Etotal =913.385    grad(E)=96.189     E(BOND)=324.113    E(ANGL)=427.293    |
 | E(IMPR)=101.970    E(VDW )=20.552     E(CDIH)=19.353     E(NOE )=20.103     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1696.043        E(kin)=780.981       temperature=973.996    |
 | Etotal =915.062    grad(E)=102.097    E(BOND)=328.883    E(ANGL)=415.309    |
 | E(IMPR)=114.569    E(VDW )=19.671     E(CDIH)=16.806     E(NOE )=19.824     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1702.370        E(kin)=825.989       temperature=1030.128   |
 | Etotal =876.380    grad(E)=97.476     E(BOND)=270.158    E(ANGL)=415.920    |
 | E(IMPR)=122.039    E(VDW )=20.068     E(CDIH)=17.954     E(NOE )=30.242     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1698.200        E(kin)=809.155       temperature=1009.133   |
 | Etotal =889.045    grad(E)=99.000     E(BOND)=291.308    E(ANGL)=437.863    |
 | E(IMPR)=105.189    E(VDW )=19.100     E(CDIH)=16.837     E(NOE )=18.749     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1719.919        E(kin)=790.399       temperature=985.742    |
 | Etotal =929.520    grad(E)=100.635    E(BOND)=303.911    E(ANGL)=460.014    |
 | E(IMPR)=97.636     E(VDW )=16.537     E(CDIH)=22.785     E(NOE )=28.637     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1678.562        E(kin)=810.468       temperature=1010.771   |
 | Etotal =868.094    grad(E)=95.170     E(BOND)=286.119    E(ANGL)=422.042    |
 | E(IMPR)=106.147    E(VDW )=15.681     E(CDIH)=17.257     E(NOE )=20.847     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1677.205        E(kin)=808.437       temperature=1008.237   |
 | Etotal =868.768    grad(E)=95.488     E(BOND)=290.010    E(ANGL)=426.063    |
 | E(IMPR)=92.423     E(VDW )=14.994     E(CDIH)=20.828     E(NOE )=24.449     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1686.724        E(kin)=831.990       temperature=1037.612   |
 | Etotal =854.734    grad(E)=92.807     E(BOND)=258.603    E(ANGL)=433.110    |
 | E(IMPR)=104.063    E(VDW )=16.249     E(CDIH)=22.874     E(NOE )=19.833     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1676.024        E(kin)=786.175       temperature=980.474    |
 | Etotal =889.849    grad(E)=96.192     E(BOND)=345.735    E(ANGL)=386.530    |
 | E(IMPR)=103.929    E(VDW )=14.903     E(CDIH)=22.125     E(NOE )=16.627     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1711.270        E(kin)=800.228       temperature=998.000    |
 | Etotal =911.041    grad(E)=102.130    E(BOND)=282.045    E(ANGL)=456.385    |
 | E(IMPR)=105.464    E(VDW )=14.097     E(CDIH)=28.445     E(NOE )=24.605     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2811.565        E(kin)=828.452       temperature=1033.199   |
 | Etotal =1983.113   grad(E)=107.865    E(BOND)=303.405    E(ANGL)=416.033    |
 | E(IMPR)=79.701     E(VDW )=9.238      E(CDIH)=1155.006   E(NOE )=19.729     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1489.705        E(kin)=767.504       temperature=957.189    |
 | Etotal =722.201    grad(E)=76.243     E(BOND)=196.417    E(ANGL)=328.610    |
 | E(IMPR)=74.290     E(VDW )=19.086     E(CDIH)=23.214     E(NOE )=80.584     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00757     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1496.483        E(kin)=767.504       temperature=957.189    |
 | Etotal =728.979    grad(E)=76.244     E(BOND)=196.417    E(ANGL)=328.610    |
 | E(IMPR)=74.290     E(VDW )=25.864     E(CDIH)=23.214     E(NOE )=80.584     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1524.055        E(kin)=756.393       temperature=943.332    |
 | Etotal =767.662    grad(E)=79.510     E(BOND)=205.496    E(ANGL)=307.611    |
 | E(IMPR)=79.837     E(VDW )=20.412     E(CDIH)=17.731     E(NOE )=136.574    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04815     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1531.271        E(kin)=756.393       temperature=943.332    |
 | Etotal =774.878    grad(E)=79.514     E(BOND)=205.496    E(ANGL)=307.611    |
 | E(IMPR)=79.837     E(VDW )=27.628     E(CDIH)=17.731     E(NOE )=136.574    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1360.747        E(kin)=684.864       temperature=854.125    |
 | Etotal =675.883    grad(E)=72.453     E(BOND)=181.970    E(ANGL)=332.438    |
 | E(IMPR)=60.099     E(VDW )=22.194     E(CDIH)=26.605     E(NOE )=52.576     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00485     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1368.311        E(kin)=684.864       temperature=854.125    |
 | Etotal =683.447    grad(E)=72.456     E(BOND)=181.970    E(ANGL)=332.438    |
 | E(IMPR)=60.099     E(VDW )=29.759     E(CDIH)=26.605     E(NOE )=52.576     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1348.743        E(kin)=645.418       temperature=804.930    |
 | Etotal =703.325    grad(E)=71.359     E(BOND)=182.371    E(ANGL)=330.062    |
 | E(IMPR)=60.879     E(VDW )=28.740     E(CDIH)=36.071     E(NOE )=65.202     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00616     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1358.394        E(kin)=645.418       temperature=804.930    |
 | Etotal =712.976    grad(E)=71.367     E(BOND)=182.371    E(ANGL)=330.062    |
 | E(IMPR)=60.879     E(VDW )=38.391     E(CDIH)=36.071     E(NOE )=65.202     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1270.511        E(kin)=610.262       temperature=761.085    |
 | Etotal =660.249    grad(E)=72.560     E(BOND)=191.868    E(ANGL)=301.347    |
 | E(IMPR)=61.170     E(VDW )=29.528     E(CDIH)=55.820     E(NOE )=20.515     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01478     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1279.926        E(kin)=610.262       temperature=761.085    |
 | Etotal =669.664    grad(E)=72.567     E(BOND)=191.868    E(ANGL)=301.347    |
 | E(IMPR)=61.170     E(VDW )=38.944     E(CDIH)=55.820     E(NOE )=20.515     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1215.545        E(kin)=573.490       temperature=715.225    |
 | Etotal =642.056    grad(E)=69.635     E(BOND)=165.143    E(ANGL)=269.633    |
 | E(IMPR)=68.111     E(VDW )=24.415     E(CDIH)=33.644     E(NOE )=81.109     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02175     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1222.740        E(kin)=573.490       temperature=715.225    |
 | Etotal =649.250    grad(E)=69.648     E(BOND)=165.143    E(ANGL)=269.633    |
 | E(IMPR)=68.111     E(VDW )=31.609     E(CDIH)=33.644     E(NOE )=81.109     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1132.909        E(kin)=540.419       temperature=673.980    |
 | Etotal =592.491    grad(E)=69.826     E(BOND)=161.783    E(ANGL)=260.382    |
 | E(IMPR)=63.347     E(VDW )=37.087     E(CDIH)=17.225     E(NOE )=52.667     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03689     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1144.179        E(kin)=540.419       temperature=673.980    |
 | Etotal =603.760    grad(E)=69.825     E(BOND)=161.783    E(ANGL)=260.382    |
 | E(IMPR)=63.347     E(VDW )=48.357     E(CDIH)=17.225     E(NOE )=52.667     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1069.322        E(kin)=504.926       temperature=629.716    |
 | Etotal =564.396    grad(E)=68.466     E(BOND)=150.147    E(ANGL)=236.434    |
 | E(IMPR)=72.325     E(VDW )=36.074     E(CDIH)=12.385     E(NOE )=57.032     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04953     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1079.532        E(kin)=504.926       temperature=629.716    |
 | Etotal =574.605    grad(E)=68.479     E(BOND)=150.147    E(ANGL)=236.434    |
 | E(IMPR)=72.325     E(VDW )=46.283     E(CDIH)=12.385     E(NOE )=57.032     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=966.281         E(kin)=440.802       temperature=549.744    |
 | Etotal =525.479    grad(E)=61.515     E(BOND)=143.021    E(ANGL)=210.640    |
 | E(IMPR)=58.730     E(VDW )=27.037     E(CDIH)=10.557     E(NOE )=75.494     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999534     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=972.944         E(kin)=440.802       temperature=549.744    |
 | Etotal =532.142    grad(E)=61.527     E(BOND)=143.021    E(ANGL)=210.640    |
 | E(IMPR)=58.730     E(VDW )=33.699     E(CDIH)=10.557     E(NOE )=75.494     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=908.897         E(kin)=400.399       temperature=499.356    |
 | Etotal =508.497    grad(E)=63.463     E(BOND)=143.353    E(ANGL)=197.087    |
 | E(IMPR)=57.868     E(VDW )=31.851     E(CDIH)=20.233     E(NOE )=58.107     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.998711     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=916.974         E(kin)=400.399       temperature=499.356    |
 | Etotal =516.575    grad(E)=63.484     E(BOND)=143.353    E(ANGL)=197.087    |
 | E(IMPR)=57.868     E(VDW )=39.928     E(CDIH)=20.233     E(NOE )=58.107     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=821.037         E(kin)=348.734       temperature=434.922    |
 | Etotal =472.303    grad(E)=62.997     E(BOND)=116.987    E(ANGL)=200.061    |
 | E(IMPR)=53.121     E(VDW )=25.342     E(CDIH)=34.425     E(NOE )=42.366     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.966494     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=825.271         E(kin)=348.734       temperature=434.922    |
 | Etotal =476.536    grad(E)=62.999     E(BOND)=116.987    E(ANGL)=200.061    |
 | E(IMPR)=53.121     E(VDW )=29.576     E(CDIH)=34.425     E(NOE )=42.366     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=763.517         E(kin)=315.167       temperature=393.058    |
 | Etotal =448.350    grad(E)=59.042     E(BOND)=121.572    E(ANGL)=166.381    |
 | E(IMPR)=36.721     E(VDW )=35.216     E(CDIH)=55.923     E(NOE )=32.537     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982646     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=770.732         E(kin)=315.167       temperature=393.058    |
 | Etotal =455.565    grad(E)=59.073     E(BOND)=121.572    E(ANGL)=166.381    |
 | E(IMPR)=36.721     E(VDW )=42.432     E(CDIH)=55.923     E(NOE )=32.537     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=686.106         E(kin)=287.058       temperature=358.003    |
 | Etotal =399.048    grad(E)=57.175     E(BOND)=89.893     E(ANGL)=150.037    |
 | E(IMPR)=41.455     E(VDW )=23.691     E(CDIH)=41.922     E(NOE )=52.050     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02286     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=688.124         E(kin)=287.058       temperature=358.003    |
 | Etotal =401.066    grad(E)=57.216     E(BOND)=89.893     E(ANGL)=150.037    |
 | E(IMPR)=41.455     E(VDW )=25.709     E(CDIH)=41.922     E(NOE )=52.050     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=604.549         E(kin)=233.830       temperature=291.620    |
 | Etotal =370.719    grad(E)=51.709     E(BOND)=80.968     E(ANGL)=136.249    |
 | E(IMPR)=42.632     E(VDW )=23.491     E(CDIH)=32.336     E(NOE )=55.043     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972068     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=607.600         E(kin)=233.830       temperature=291.620    |
 | Etotal =373.769    grad(E)=51.735     E(BOND)=80.968     E(ANGL)=136.249    |
 | E(IMPR)=42.632     E(VDW )=26.541     E(CDIH)=32.336     E(NOE )=55.043     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=512.876         E(kin)=201.075       temperature=250.769    |
 | Etotal =311.801    grad(E)=45.888     E(BOND)=76.330     E(ANGL)=108.399    |
 | E(IMPR)=29.101     E(VDW )=19.639     E(CDIH)=20.182     E(NOE )=58.150     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00308     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=515.044         E(kin)=201.075       temperature=250.769    |
 | Etotal =313.969    grad(E)=45.911     E(BOND)=76.330     E(ANGL)=108.399    |
 | E(IMPR)=29.101     E(VDW )=21.807     E(CDIH)=20.182     E(NOE )=58.150     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=429.839         E(kin)=159.782       temperature=199.271    |
 | Etotal =270.057    grad(E)=43.476     E(BOND)=49.380     E(ANGL)=100.270    |
 | E(IMPR)=24.099     E(VDW )=15.468     E(CDIH)=24.424     E(NOE )=56.416     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996354     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=430.997         E(kin)=159.782       temperature=199.271    |
 | Etotal =271.215    grad(E)=43.476     E(BOND)=49.380     E(ANGL)=100.270    |
 | E(IMPR)=24.099     E(VDW )=16.626     E(CDIH)=24.424     E(NOE )=56.416     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=352.570         E(kin)=119.543       temperature=149.087    |
 | Etotal =233.027    grad(E)=38.401     E(BOND)=49.020     E(ANGL)=72.736     |
 | E(IMPR)=16.780     E(VDW )=9.265      E(CDIH)=21.821     E(NOE )=63.405     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993916     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=351.788         E(kin)=119.543       temperature=149.087    |
 | Etotal =232.245    grad(E)=38.366     E(BOND)=49.020     E(ANGL)=72.736     |
 | E(IMPR)=16.780     E(VDW )=8.483      E(CDIH)=21.821     E(NOE )=63.405     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=265.846         E(kin)=85.612        temperature=106.771    |
 | Etotal =180.233    grad(E)=30.192     E(BOND)=30.580     E(ANGL)=48.726     |
 | E(IMPR)=12.409     E(VDW )=11.843     E(CDIH)=28.060     E(NOE )=48.615     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06771     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =139.786    grad(E)=3.615      E(BOND)=6.053      E(ANGL)=20.679     |
 | E(IMPR)=3.656      E(VDW )=34.660     E(CDIH)=27.797     E(NOE )=46.940     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =133.150    grad(E)=1.501      E(BOND)=5.765      E(ANGL)=20.349     |
 | E(IMPR)=2.791      E(VDW )=30.849     E(CDIH)=26.487     E(NOE )=46.909     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =131.302    grad(E)=1.288      E(BOND)=5.102      E(ANGL)=20.050     |
 | E(IMPR)=2.584      E(VDW )=29.146     E(CDIH)=25.820     E(NOE )=48.600     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =129.620    grad(E)=1.331      E(BOND)=4.740      E(ANGL)=19.907     |
 | E(IMPR)=2.591      E(VDW )=28.097     E(CDIH)=25.481     E(NOE )=48.803     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =128.339    grad(E)=1.211      E(BOND)=4.658      E(ANGL)=19.262     |
 | E(IMPR)=2.543      E(VDW )=27.922     E(CDIH)=25.604     E(NOE )=48.350     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.160    grad(E)=1.062      E(BOND)=4.796      E(ANGL)=19.390     |
 | E(IMPR)=2.612      E(VDW )=26.752     E(CDIH)=24.864     E(NOE )=48.747     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =126.037    grad(E)=1.333      E(BOND)=4.477      E(ANGL)=19.068     |
 | E(IMPR)=2.553      E(VDW )=25.694     E(CDIH)=24.507     E(NOE )=49.738     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.521    grad(E)=1.074      E(BOND)=4.238      E(ANGL)=18.377     |
 | E(IMPR)=2.596      E(VDW )=24.524     E(CDIH)=24.379     E(NOE )=50.407     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.648    grad(E)=1.039      E(BOND)=4.295      E(ANGL)=18.384     |
 | E(IMPR)=2.470      E(VDW )=23.992     E(CDIH)=24.685     E(NOE )=49.822     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.973    grad(E)=0.825      E(BOND)=3.992      E(ANGL)=18.856     |
 | E(IMPR)=2.433      E(VDW )=23.045     E(CDIH)=24.858     E(NOE )=49.790     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =122.497    grad(E)=0.790      E(BOND)=4.027      E(ANGL)=18.815     |
 | E(IMPR)=2.523      E(VDW )=22.540     E(CDIH)=24.648     E(NOE )=49.945     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.963    grad(E)=0.704      E(BOND)=4.033      E(ANGL)=18.376     |
 | E(IMPR)=2.393      E(VDW )=22.518     E(CDIH)=24.548     E(NOE )=50.094     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.605    grad(E)=0.529      E(BOND)=4.180      E(ANGL)=18.151     |
 | E(IMPR)=2.372      E(VDW )=22.709     E(CDIH)=24.496     E(NOE )=49.696     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.399    grad(E)=0.471      E(BOND)=4.197      E(ANGL)=18.133     |
 | E(IMPR)=2.397      E(VDW )=22.527     E(CDIH)=24.514     E(NOE )=49.631     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.221    grad(E)=0.516      E(BOND)=4.106      E(ANGL)=18.010     |
 | E(IMPR)=2.393      E(VDW )=22.517     E(CDIH)=24.303     E(NOE )=49.892     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.064    grad(E)=0.288      E(BOND)=4.156      E(ANGL)=18.031     |
 | E(IMPR)=2.411      E(VDW )=22.285     E(CDIH)=24.398     E(NOE )=49.783     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.939    grad(E)=0.438      E(BOND)=4.108      E(ANGL)=18.065     |
 | E(IMPR)=2.428      E(VDW )=22.205     E(CDIH)=24.506     E(NOE )=49.628     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.808    grad(E)=0.362      E(BOND)=4.031      E(ANGL)=18.072     |
 | E(IMPR)=2.389      E(VDW )=22.100     E(CDIH)=24.358     E(NOE )=49.858     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.654    grad(E)=0.476      E(BOND)=4.179      E(ANGL)=18.004     |
 | E(IMPR)=2.459      E(VDW )=22.079     E(CDIH)=24.345     E(NOE )=49.588     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.474    grad(E)=0.483      E(BOND)=4.071      E(ANGL)=18.016     |
 | E(IMPR)=2.463      E(VDW )=21.947     E(CDIH)=24.386     E(NOE )=49.591     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.233    grad(E)=0.576      E(BOND)=4.069      E(ANGL)=18.282     |
 | E(IMPR)=2.414      E(VDW )=21.550     E(CDIH)=24.079     E(NOE )=49.840     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.881    grad(E)=0.452      E(BOND)=4.066      E(ANGL)=18.545     |
 | E(IMPR)=2.411      E(VDW )=21.382     E(CDIH)=24.201     E(NOE )=49.277     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.689    grad(E)=0.440      E(BOND)=4.101      E(ANGL)=18.387     |
 | E(IMPR)=2.390      E(VDW )=21.314     E(CDIH)=24.303     E(NOE )=49.195     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.523    grad(E)=0.469      E(BOND)=4.069      E(ANGL)=18.087     |
 | E(IMPR)=2.372      E(VDW )=21.372     E(CDIH)=24.292     E(NOE )=49.331     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.400    grad(E)=0.405      E(BOND)=4.057      E(ANGL)=18.089     |
 | E(IMPR)=2.385      E(VDW )=21.236     E(CDIH)=24.112     E(NOE )=49.521     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.277    grad(E)=0.466      E(BOND)=4.111      E(ANGL)=18.017     |
 | E(IMPR)=2.408      E(VDW )=21.077     E(CDIH)=24.102     E(NOE )=49.561     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.183    grad(E)=0.304      E(BOND)=4.030      E(ANGL)=17.974     |
 | E(IMPR)=2.417      E(VDW )=20.956     E(CDIH)=24.280     E(NOE )=49.527     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.096    grad(E)=0.401      E(BOND)=3.959      E(ANGL)=18.024     |
 | E(IMPR)=2.386      E(VDW )=20.851     E(CDIH)=24.154     E(NOE )=49.721     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.012    grad(E)=0.331      E(BOND)=4.004      E(ANGL)=18.046     |
 | E(IMPR)=2.367      E(VDW )=20.757     E(CDIH)=24.107     E(NOE )=49.731     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.894    grad(E)=0.385      E(BOND)=3.988      E(ANGL)=18.021     |
 | E(IMPR)=2.339      E(VDW )=20.586     E(CDIH)=24.052     E(NOE )=49.906     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.756    grad(E)=0.372      E(BOND)=4.037      E(ANGL)=17.963     |
 | E(IMPR)=2.332      E(VDW )=20.404     E(CDIH)=23.850     E(NOE )=50.171     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.631    grad(E)=0.306      E(BOND)=3.995      E(ANGL)=17.726     |
 | E(IMPR)=2.349      E(VDW )=20.277     E(CDIH)=23.821     E(NOE )=50.463     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.541    grad(E)=0.328      E(BOND)=3.945      E(ANGL)=17.652     |
 | E(IMPR)=2.343      E(VDW )=20.192     E(CDIH)=23.807     E(NOE )=50.602     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.430    grad(E)=0.331      E(BOND)=3.902      E(ANGL)=17.516     |
 | E(IMPR)=2.340      E(VDW )=20.096     E(CDIH)=23.709     E(NOE )=50.867     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.357    grad(E)=0.256      E(BOND)=3.940      E(ANGL)=17.492     |
 | E(IMPR)=2.351      E(VDW )=19.940     E(CDIH)=23.511     E(NOE )=51.122     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.290    grad(E)=0.330      E(BOND)=3.896      E(ANGL)=17.412     |
 | E(IMPR)=2.335      E(VDW )=19.942     E(CDIH)=23.421     E(NOE )=51.284     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.235    grad(E)=0.223      E(BOND)=3.862      E(ANGL)=17.504     |
 | E(IMPR)=2.352      E(VDW )=19.929     E(CDIH)=23.318     E(NOE )=51.269     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.145    grad(E)=0.289      E(BOND)=3.886      E(ANGL)=17.637     |
 | E(IMPR)=2.353      E(VDW )=19.868     E(CDIH)=23.177     E(NOE )=51.224     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.053    grad(E)=0.322      E(BOND)=3.921      E(ANGL)=17.670     |
 | E(IMPR)=2.360      E(VDW )=19.940     E(CDIH)=23.184     E(NOE )=50.978     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.969    grad(E)=0.220      E(BOND)=3.897      E(ANGL)=17.700     |
 | E(IMPR)=2.378      E(VDW )=20.022     E(CDIH)=23.197     E(NOE )=50.776     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   5.902 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -0.902  E(NOE)=  32.589

 NOEPRI: RMS diff. =   0.075,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.075,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.745092E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -50.551  Energy=    0.028 C=    1.000 Equil=  -70.065 Delta=   -9.514
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
      7    SER  N   
 Dihedral=  165.296  Energy=    0.019 C=    1.000 Equil=  147.356 Delta=   -7.940
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=   -7.515  Energy=    0.062 C=    1.000 Equil=  -31.762 Delta=  -14.247
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   3.983
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    3.98307     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.378497E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.484
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.484045     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.330
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.330395     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_4.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_4.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  60204524.0    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.15156     -0.08722      0.14870
         ang. mom. [amu A/ps]  :  11928.19945  16175.49636  -5796.57256
         kin. ener. [Kcal/mol] :      1.69386
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1561.559        E(kin)=782.031       temperature=975.306    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1997.461        E(kin)=794.538       temperature=990.904    |
 | Etotal =1202.923   grad(E)=60.450     E(BOND)=245.623    E(ANGL)=365.973    |
 | E(IMPR)=107.486    E(VDW )=10.746     E(CDIH)=147.995    E(NOE )=325.099    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1837.712        E(kin)=860.608       temperature=1073.302   |
 | Etotal =977.104    grad(E)=56.168     E(BOND)=204.350    E(ANGL)=282.992    |
 | E(IMPR)=101.430    E(VDW )=13.429     E(CDIH)=106.708    E(NOE )=268.196    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1790.140        E(kin)=817.160       temperature=1019.116   |
 | Etotal =972.980    grad(E)=59.326     E(BOND)=203.673    E(ANGL)=358.640    |
 | E(IMPR)=102.809    E(VDW )=14.651     E(CDIH)=80.195     E(NOE )=213.013    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1690.989        E(kin)=842.412       temperature=1050.610   |
 | Etotal =848.577    grad(E)=54.401     E(BOND)=158.833    E(ANGL)=309.922    |
 | E(IMPR)=87.499     E(VDW )=16.772     E(CDIH)=90.041     E(NOE )=185.511    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1671.734        E(kin)=796.561       temperature=993.426    |
 | Etotal =875.173    grad(E)=55.850     E(BOND)=200.150    E(ANGL)=331.662    |
 | E(IMPR)=85.503     E(VDW )=18.740     E(CDIH)=80.183     E(NOE )=158.935    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1681.952        E(kin)=815.673       temperature=1017.262   |
 | Etotal =866.279    grad(E)=53.074     E(BOND)=178.627    E(ANGL)=341.607    |
 | E(IMPR)=87.754     E(VDW )=22.158     E(CDIH)=73.289     E(NOE )=162.844    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1675.043        E(kin)=823.067       temperature=1026.484   |
 | Etotal =851.976    grad(E)=54.172     E(BOND)=168.438    E(ANGL)=361.048    |
 | E(IMPR)=92.124     E(VDW )=24.052     E(CDIH)=67.669     E(NOE )=138.646    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1667.808        E(kin)=797.593       temperature=994.714    |
 | Etotal =870.215    grad(E)=55.150     E(BOND)=172.994    E(ANGL)=342.704    |
 | E(IMPR)=85.148     E(VDW )=21.929     E(CDIH)=98.778     E(NOE )=148.662    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1722.357        E(kin)=839.901       temperature=1047.479   |
 | Etotal =882.456    grad(E)=52.297     E(BOND)=197.484    E(ANGL)=315.496    |
 | E(IMPR)=65.907     E(VDW )=21.027     E(CDIH)=122.866    E(NOE )=159.676    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1733.381        E(kin)=800.570       temperature=998.426    |
 | Etotal =932.811    grad(E)=56.263     E(BOND)=191.988    E(ANGL)=364.832    |
 | E(IMPR)=75.002     E(VDW )=23.797     E(CDIH)=116.801    E(NOE )=160.392    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1704.173        E(kin)=811.008       temperature=1011.444   |
 | Etotal =893.165    grad(E)=52.571     E(BOND)=180.946    E(ANGL)=346.909    |
 | E(IMPR)=106.313    E(VDW )=24.208     E(CDIH)=104.051    E(NOE )=130.738    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1701.840        E(kin)=798.264       temperature=995.551    |
 | Etotal =903.576    grad(E)=56.731     E(BOND)=195.010    E(ANGL)=409.238    |
 | E(IMPR)=64.903     E(VDW )=25.284     E(CDIH)=102.380    E(NOE )=106.761    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1631.237        E(kin)=784.808       temperature=978.770    |
 | Etotal =846.428    grad(E)=55.325     E(BOND)=175.337    E(ANGL)=339.032    |
 | E(IMPR)=106.847    E(VDW )=22.121     E(CDIH)=88.300     E(NOE )=114.792    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1622.425        E(kin)=798.015       temperature=995.241    |
 | Etotal =824.410    grad(E)=55.825     E(BOND)=202.767    E(ANGL)=351.683    |
 | E(IMPR)=60.273     E(VDW )=20.595     E(CDIH)=80.974     E(NOE )=108.118    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1563.029        E(kin)=816.922       temperature=1018.820   |
 | Etotal =746.107    grad(E)=51.311     E(BOND)=206.606    E(ANGL)=265.211    |
 | E(IMPR)=68.842     E(VDW )=21.076     E(CDIH)=84.338     E(NOE )=100.034    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1619.428        E(kin)=789.784       temperature=984.975    |
 | Etotal =829.644    grad(E)=52.867     E(BOND)=179.353    E(ANGL)=340.787    |
 | E(IMPR)=75.543     E(VDW )=21.482     E(CDIH)=102.139    E(NOE )=110.340    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1614.443        E(kin)=801.975       temperature=1000.178   |
 | Etotal =812.469    grad(E)=52.322     E(BOND)=171.446    E(ANGL)=357.205    |
 | E(IMPR)=59.364     E(VDW )=20.846     E(CDIH)=103.340    E(NOE )=100.268    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1625.743        E(kin)=813.127       temperature=1014.087   |
 | Etotal =812.616    grad(E)=52.646     E(BOND)=178.146    E(ANGL)=296.887    |
 | E(IMPR)=103.198    E(VDW )=24.051     E(CDIH)=113.914    E(NOE )=96.419     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1557.253        E(kin)=825.751       temperature=1029.831   |
 | Etotal =731.502    grad(E)=52.782     E(BOND)=179.798    E(ANGL)=312.776    |
 | E(IMPR)=81.220     E(VDW )=21.569     E(CDIH)=88.944     E(NOE )=47.195     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1513.477        E(kin)=816.710       temperature=1018.556   |
 | Etotal =696.767    grad(E)=51.058     E(BOND)=161.523    E(ANGL)=332.006    |
 | E(IMPR)=72.748     E(VDW )=20.752     E(CDIH)=83.499     E(NOE )=26.239     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1607.904        E(kin)=806.282       temperature=1005.550   |
 | Etotal =801.623    grad(E)=54.376     E(BOND)=211.154    E(ANGL)=364.172    |
 | E(IMPR)=90.925     E(VDW )=19.662     E(CDIH)=68.252     E(NOE )=47.458     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1526.454        E(kin)=807.231       temperature=1006.734   |
 | Etotal =719.223    grad(E)=53.608     E(BOND)=161.470    E(ANGL)=368.059    |
 | E(IMPR)=70.875     E(VDW )=17.966     E(CDIH)=64.930     E(NOE )=35.922     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1586.724        E(kin)=798.018       temperature=995.243    |
 | Etotal =788.707    grad(E)=53.783     E(BOND)=160.019    E(ANGL)=403.573    |
 | E(IMPR)=86.228     E(VDW )=17.881     E(CDIH)=85.404     E(NOE )=35.602     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1605.409        E(kin)=790.070       temperature=985.332    |
 | Etotal =815.339    grad(E)=55.766     E(BOND)=205.597    E(ANGL)=362.729    |
 | E(IMPR)=103.412    E(VDW )=20.264     E(CDIH)=88.526     E(NOE )=34.811     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1616.454        E(kin)=784.664       temperature=978.589    |
 | Etotal =831.790    grad(E)=57.595     E(BOND)=215.275    E(ANGL)=356.079    |
 | E(IMPR)=116.609    E(VDW )=20.554     E(CDIH)=76.601     E(NOE )=46.672     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1593.694        E(kin)=820.642       temperature=1023.460   |
 | Etotal =773.052    grad(E)=54.737     E(BOND)=181.305    E(ANGL)=367.387    |
 | E(IMPR)=89.459     E(VDW )=17.157     E(CDIH)=87.117     E(NOE )=30.626     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1544.544        E(kin)=803.453       temperature=1002.022   |
 | Etotal =741.091    grad(E)=54.273     E(BOND)=207.311    E(ANGL)=338.435    |
 | E(IMPR)=83.966     E(VDW )=16.578     E(CDIH)=63.845     E(NOE )=30.956     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1568.803        E(kin)=769.794       temperature=960.045    |
 | Etotal =799.009    grad(E)=53.482     E(BOND)=221.891    E(ANGL)=356.432    |
 | E(IMPR)=82.538     E(VDW )=16.168     E(CDIH)=75.564     E(NOE )=46.416     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1610.465        E(kin)=824.648       temperature=1028.456   |
 | Etotal =785.817    grad(E)=54.740     E(BOND)=191.235    E(ANGL)=394.312    |
 | E(IMPR)=77.883     E(VDW )=16.266     E(CDIH)=78.116     E(NOE )=28.004     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1562.239        E(kin)=824.969       temperature=1028.856   |
 | Etotal =737.270    grad(E)=54.356     E(BOND)=197.986    E(ANGL)=323.797    |
 | E(IMPR)=76.523     E(VDW )=14.951     E(CDIH)=89.170     E(NOE )=34.843     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1591.380        E(kin)=857.515       temperature=1069.446   |
 | Etotal =733.864    grad(E)=51.440     E(BOND)=184.364    E(ANGL)=339.636    |
 | E(IMPR)=83.663     E(VDW )=14.891     E(CDIH)=95.697     E(NOE )=15.614     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1579.852        E(kin)=792.001       temperature=987.739    |
 | Etotal =787.852    grad(E)=54.439     E(BOND)=200.238    E(ANGL)=378.940    |
 | E(IMPR)=79.470     E(VDW )=15.982     E(CDIH)=83.793     E(NOE )=29.429     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1539.583        E(kin)=803.407       temperature=1001.965   |
 | Etotal =736.177    grad(E)=55.397     E(BOND)=208.144    E(ANGL)=342.231    |
 | E(IMPR)=81.642     E(VDW )=17.675     E(CDIH)=69.335     E(NOE )=17.150     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1548.366        E(kin)=812.179       temperature=1012.904   |
 | Etotal =736.188    grad(E)=54.608     E(BOND)=205.164    E(ANGL)=328.318    |
 | E(IMPR)=82.061     E(VDW )=22.048     E(CDIH)=66.895     E(NOE )=31.702     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1597.216        E(kin)=826.388       temperature=1030.625   |
 | Etotal =770.828    grad(E)=55.693     E(BOND)=220.543    E(ANGL)=349.216    |
 | E(IMPR)=67.317     E(VDW )=22.939     E(CDIH)=68.523     E(NOE )=42.291     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1627.960        E(kin)=805.552       temperature=1004.640   |
 | Etotal =822.409    grad(E)=56.494     E(BOND)=204.419    E(ANGL)=394.423    |
 | E(IMPR)=90.935     E(VDW )=25.530     E(CDIH)=66.847     E(NOE )=40.254     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1628.728        E(kin)=807.856       temperature=1007.513   |
 | Etotal =820.872    grad(E)=59.077     E(BOND)=229.381    E(ANGL)=370.227    |
 | E(IMPR)=98.348     E(VDW )=24.832     E(CDIH)=63.581     E(NOE )=34.503     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1621.518        E(kin)=775.648       temperature=967.345    |
 | Etotal =845.870    grad(E)=59.385     E(BOND)=216.943    E(ANGL)=414.995    |
 | E(IMPR)=97.705     E(VDW )=24.126     E(CDIH)=66.056     E(NOE )=26.046     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1575.681        E(kin)=801.943       temperature=1000.138   |
 | Etotal =773.739    grad(E)=55.497     E(BOND)=214.859    E(ANGL)=340.562    |
 | E(IMPR)=88.673     E(VDW )=25.281     E(CDIH)=82.019     E(NOE )=22.346     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1595.502        E(kin)=811.237       temperature=1011.730   |
 | Etotal =784.265    grad(E)=56.499     E(BOND)=190.079    E(ANGL)=385.254    |
 | E(IMPR)=73.639     E(VDW )=24.675     E(CDIH)=82.173     E(NOE )=28.444     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1635.974        E(kin)=796.873       temperature=993.816    |
 | Etotal =839.101    grad(E)=59.327     E(BOND)=244.618    E(ANGL)=356.542    |
 | E(IMPR)=90.393     E(VDW )=27.279     E(CDIH)=82.163     E(NOE )=38.104     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1603.507        E(kin)=867.968       temperature=1082.482   |
 | Etotal =735.538    grad(E)=57.002     E(BOND)=209.477    E(ANGL)=317.995    |
 | E(IMPR)=75.236     E(VDW )=30.669     E(CDIH)=78.821     E(NOE )=23.342     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1604.064        E(kin)=785.087       temperature=979.118    |
 | Etotal =818.977    grad(E)=60.146     E(BOND)=218.786    E(ANGL)=399.900    |
 | E(IMPR)=72.113     E(VDW )=33.064     E(CDIH)=76.754     E(NOE )=18.359     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1579.292        E(kin)=809.855       temperature=1010.006   |
 | Etotal =769.437    grad(E)=57.560     E(BOND)=218.200    E(ANGL)=350.776    |
 | E(IMPR)=58.924     E(VDW )=37.309     E(CDIH)=75.245     E(NOE )=28.981     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1611.452        E(kin)=802.516       temperature=1000.853   |
 | Etotal =808.936    grad(E)=59.745     E(BOND)=231.091    E(ANGL)=372.687    |
 | E(IMPR)=71.635     E(VDW )=38.390     E(CDIH)=72.134     E(NOE )=22.999     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1583.333        E(kin)=792.852       temperature=988.801    |
 | Etotal =790.481    grad(E)=58.769     E(BOND)=214.338    E(ANGL)=374.389    |
 | E(IMPR)=69.849     E(VDW )=37.312     E(CDIH)=66.700     E(NOE )=27.893     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1614.414        E(kin)=821.767       temperature=1024.863   |
 | Etotal =792.646    grad(E)=57.402     E(BOND)=217.404    E(ANGL)=368.409    |
 | E(IMPR)=82.197     E(VDW )=37.538     E(CDIH)=66.764     E(NOE )=20.334     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1620.904        E(kin)=831.070       temperature=1036.464   |
 | Etotal =789.834    grad(E)=57.450     E(BOND)=224.875    E(ANGL)=353.088    |
 | E(IMPR)=85.814     E(VDW )=40.609     E(CDIH)=63.080     E(NOE )=22.367     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1653.944        E(kin)=844.569       temperature=1053.300   |
 | Etotal =809.375    grad(E)=58.258     E(BOND)=217.681    E(ANGL)=366.843    |
 | E(IMPR)=103.946    E(VDW )=38.202     E(CDIH)=61.716     E(NOE )=20.986     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1624.872        E(kin)=816.292       temperature=1018.034   |
 | Etotal =808.580    grad(E)=57.932     E(BOND)=247.181    E(ANGL)=365.438    |
 | E(IMPR)=75.248     E(VDW )=35.890     E(CDIH)=56.351     E(NOE )=28.472     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1624.021        E(kin)=819.217       temperature=1021.683   |
 | Etotal =804.803    grad(E)=59.557     E(BOND)=233.691    E(ANGL)=376.598    |
 | E(IMPR)=79.098     E(VDW )=35.438     E(CDIH)=53.771     E(NOE )=26.208     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1610.333        E(kin)=782.476       temperature=975.861    |
 | Etotal =827.856    grad(E)=60.655     E(BOND)=251.107    E(ANGL)=390.055    |
 | E(IMPR)=57.827     E(VDW )=34.339     E(CDIH)=61.330     E(NOE )=33.199     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1602.378        E(kin)=826.801       temperature=1031.140   |
 | Etotal =775.577    grad(E)=56.230     E(BOND)=223.597    E(ANGL)=355.923    |
 | E(IMPR)=76.108     E(VDW )=34.145     E(CDIH)=69.757     E(NOE )=16.047     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1673.594        E(kin)=846.272       temperature=1055.423   |
 | Etotal =827.323    grad(E)=59.550     E(BOND)=256.021    E(ANGL)=367.907    |
 | E(IMPR)=75.670     E(VDW )=33.628     E(CDIH)=64.247     E(NOE )=29.849     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1602.454        E(kin)=813.194       temperature=1014.170   |
 | Etotal =789.260    grad(E)=59.331     E(BOND)=247.152    E(ANGL)=339.761    |
 | E(IMPR)=89.690     E(VDW )=36.640     E(CDIH)=60.270     E(NOE )=15.747     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1581.052        E(kin)=767.847       temperature=957.617    |
 | Etotal =813.205    grad(E)=59.542     E(BOND)=241.301    E(ANGL)=371.467    |
 | E(IMPR)=80.054     E(VDW )=38.185     E(CDIH)=56.722     E(NOE )=25.475     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1593.797        E(kin)=772.047       temperature=962.854    |
 | Etotal =821.750    grad(E)=60.945     E(BOND)=260.776    E(ANGL)=360.850    |
 | E(IMPR)=73.840     E(VDW )=40.242     E(CDIH)=55.210     E(NOE )=30.833     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1614.212        E(kin)=831.893       temperature=1037.491   |
 | Etotal =782.319    grad(E)=58.159     E(BOND)=237.976    E(ANGL)=353.920    |
 | E(IMPR)=75.486     E(VDW )=36.765     E(CDIH)=49.247     E(NOE )=28.926     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1594.982        E(kin)=857.998       temperature=1070.047   |
 | Etotal =736.985    grad(E)=56.770     E(BOND)=207.637    E(ANGL)=348.011    |
 | E(IMPR)=71.976     E(VDW )=30.536     E(CDIH)=47.989     E(NOE )=30.836     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1590.480        E(kin)=801.079       temperature=999.061    |
 | Etotal =789.401    grad(E)=58.435     E(BOND)=221.803    E(ANGL)=383.976    |
 | E(IMPR)=89.632     E(VDW )=28.780     E(CDIH)=37.348     E(NOE )=27.863     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1616.442        E(kin)=794.943       temperature=991.409    |
 | Etotal =821.499    grad(E)=60.050     E(BOND)=255.539    E(ANGL)=383.919    |
 | E(IMPR)=87.498     E(VDW )=26.198     E(CDIH)=40.279     E(NOE )=28.066     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1626.837        E(kin)=784.671       temperature=978.599    |
 | Etotal =842.166    grad(E)=61.655     E(BOND)=246.686    E(ANGL)=392.726    |
 | E(IMPR)=97.063     E(VDW )=23.789     E(CDIH)=48.564     E(NOE )=33.338     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1626.962        E(kin)=824.300       temperature=1028.022   |
 | Etotal =802.662    grad(E)=60.867     E(BOND)=239.953    E(ANGL)=370.593    |
 | E(IMPR)=85.596     E(VDW )=26.134     E(CDIH)=48.719     E(NOE )=31.667     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1620.940        E(kin)=830.745       temperature=1036.060   |
 | Etotal =790.194    grad(E)=58.753     E(BOND)=237.093    E(ANGL)=356.724    |
 | E(IMPR)=85.546     E(VDW )=28.867     E(CDIH)=40.936     E(NOE )=41.029     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1638.218        E(kin)=820.419       temperature=1023.182   |
 | Etotal =817.799    grad(E)=61.385     E(BOND)=243.007    E(ANGL)=386.910    |
 | E(IMPR)=74.277     E(VDW )=33.438     E(CDIH)=43.685     E(NOE )=36.481     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1622.412        E(kin)=780.481       temperature=973.372    |
 | Etotal =841.931    grad(E)=62.910     E(BOND)=253.972    E(ANGL)=360.233    |
 | E(IMPR)=98.043     E(VDW )=31.275     E(CDIH)=56.894     E(NOE )=41.514     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1640.224        E(kin)=815.408       temperature=1016.932   |
 | Etotal =824.816    grad(E)=61.381     E(BOND)=246.602    E(ANGL)=377.982    |
 | E(IMPR)=86.368     E(VDW )=30.464     E(CDIH)=54.181     E(NOE )=29.219     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1622.264        E(kin)=757.106       temperature=944.221    |
 | Etotal =865.158    grad(E)=64.546     E(BOND)=266.151    E(ANGL)=395.947    |
 | E(IMPR)=98.806     E(VDW )=26.591     E(CDIH)=36.111     E(NOE )=41.551     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1638.981        E(kin)=820.409       temperature=1023.169   |
 | Etotal =818.572    grad(E)=61.916     E(BOND)=251.448    E(ANGL)=385.939    |
 | E(IMPR)=98.919     E(VDW )=26.298     E(CDIH)=31.270     E(NOE )=24.698     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1600.008        E(kin)=792.055       temperature=987.807    |
 | Etotal =807.953    grad(E)=63.664     E(BOND)=268.835    E(ANGL)=343.102    |
 | E(IMPR)=87.958     E(VDW )=24.869     E(CDIH)=48.287     E(NOE )=34.901     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1612.672        E(kin)=814.936       temperature=1016.343   |
 | Etotal =797.736    grad(E)=62.519     E(BOND)=258.549    E(ANGL)=356.472    |
 | E(IMPR)=87.026     E(VDW )=25.141     E(CDIH)=37.239     E(NOE )=33.310     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1644.956        E(kin)=758.613       temperature=946.100    |
 | Etotal =886.343    grad(E)=65.366     E(BOND)=266.728    E(ANGL)=440.589    |
 | E(IMPR)=92.395     E(VDW )=25.880     E(CDIH)=31.405     E(NOE )=29.346     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1618.149        E(kin)=760.605       temperature=948.584    |
 | Etotal =857.544    grad(E)=62.867     E(BOND)=249.715    E(ANGL)=426.953    |
 | E(IMPR)=106.151    E(VDW )=20.740     E(CDIH)=28.980     E(NOE )=25.005     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1584.491        E(kin)=761.572       temperature=949.791    |
 | Etotal =822.919    grad(E)=65.035     E(BOND)=223.850    E(ANGL)=417.601    |
 | E(IMPR)=100.083    E(VDW )=19.539     E(CDIH)=23.893     E(NOE )=37.952     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1588.151        E(kin)=828.301       temperature=1033.012   |
 | Etotal =759.850    grad(E)=58.507     E(BOND)=231.535    E(ANGL)=375.537    |
 | E(IMPR)=93.059     E(VDW )=19.674     E(CDIH)=17.046     E(NOE )=22.998     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1595.951        E(kin)=817.165       temperature=1019.123   |
 | Etotal =778.786    grad(E)=60.194     E(BOND)=240.512    E(ANGL)=372.086    |
 | E(IMPR)=97.490     E(VDW )=17.657     E(CDIH)=20.941     E(NOE )=30.100     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1573.124        E(kin)=768.322       temperature=958.209    |
 | Etotal =804.802    grad(E)=60.664     E(BOND)=242.410    E(ANGL)=383.533    |
 | E(IMPR)=106.075    E(VDW )=16.060     E(CDIH)=20.078     E(NOE )=36.645     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1570.074        E(kin)=832.499       temperature=1038.247   |
 | Etotal =737.576    grad(E)=58.181     E(BOND)=221.928    E(ANGL)=356.484    |
 | E(IMPR)=89.699     E(VDW )=17.039     E(CDIH)=17.913     E(NOE )=34.513     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1555.340        E(kin)=774.359       temperature=965.738    |
 | Etotal =780.981    grad(E)=62.291     E(BOND)=250.700    E(ANGL)=391.527    |
 | E(IMPR)=86.888     E(VDW )=17.685     E(CDIH)=16.268     E(NOE )=17.913     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1564.785        E(kin)=887.700       temperature=1107.091   |
 | Etotal =677.085    grad(E)=55.289     E(BOND)=210.537    E(ANGL)=305.124    |
 | E(IMPR)=73.441     E(VDW )=18.718     E(CDIH)=22.689     E(NOE )=46.575     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1603.311        E(kin)=816.784       temperature=1018.648   |
 | Etotal =786.527    grad(E)=65.087     E(BOND)=282.472    E(ANGL)=333.413    |
 | E(IMPR)=74.690     E(VDW )=17.203     E(CDIH)=30.050     E(NOE )=48.699     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1603.901        E(kin)=801.218       temperature=999.234    |
 | Etotal =802.684    grad(E)=61.652     E(BOND)=231.910    E(ANGL)=399.479    |
 | E(IMPR)=84.054     E(VDW )=16.859     E(CDIH)=23.290     E(NOE )=47.091     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1597.722        E(kin)=808.340       temperature=1008.117   |
 | Etotal =789.382    grad(E)=63.039     E(BOND)=243.630    E(ANGL)=367.189    |
 | E(IMPR)=85.896     E(VDW )=16.024     E(CDIH)=24.358     E(NOE )=52.285     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1598.018        E(kin)=801.234       temperature=999.255    |
 | Etotal =796.784    grad(E)=62.302     E(BOND)=258.095    E(ANGL)=361.677    |
 | E(IMPR)=95.216     E(VDW )=17.845     E(CDIH)=26.959     E(NOE )=36.992     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1551.963        E(kin)=822.164       temperature=1025.357   |
 | Etotal =729.799    grad(E)=61.565     E(BOND)=234.954    E(ANGL)=340.193    |
 | E(IMPR)=69.833     E(VDW )=19.553     E(CDIH)=30.650     E(NOE )=34.617     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1587.122        E(kin)=843.713       temperature=1052.232   |
 | Etotal =743.409    grad(E)=56.416     E(BOND)=221.096    E(ANGL)=341.616    |
 | E(IMPR)=92.990     E(VDW )=20.417     E(CDIH)=23.244     E(NOE )=44.046     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1575.317        E(kin)=818.737       temperature=1021.084   |
 | Etotal =756.579    grad(E)=61.440     E(BOND)=248.502    E(ANGL)=365.684    |
 | E(IMPR)=71.545     E(VDW )=20.552     E(CDIH)=23.297     E(NOE )=26.998     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1569.046        E(kin)=777.959       temperature=970.228    |
 | Etotal =791.087    grad(E)=61.761     E(BOND)=254.206    E(ANGL)=364.397    |
 | E(IMPR)=79.876     E(VDW )=22.287     E(CDIH)=22.133     E(NOE )=48.187     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1597.842        E(kin)=814.459       temperature=1015.748   |
 | Etotal =783.383    grad(E)=62.235     E(BOND)=239.510    E(ANGL)=387.554    |
 | E(IMPR)=79.846     E(VDW )=21.670     E(CDIH)=30.343     E(NOE )=24.461     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1590.114        E(kin)=795.916       temperature=992.623    |
 | Etotal =794.197    grad(E)=62.557     E(BOND)=258.988    E(ANGL)=368.307    |
 | E(IMPR)=98.601     E(VDW )=19.826     E(CDIH)=26.264     E(NOE )=22.211     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1573.414        E(kin)=825.243       temperature=1029.197   |
 | Etotal =748.171    grad(E)=62.006     E(BOND)=234.227    E(ANGL)=374.358    |
 | E(IMPR)=84.703     E(VDW )=18.887     E(CDIH)=21.275     E(NOE )=14.722     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1592.457        E(kin)=809.553       temperature=1009.630   |
 | Etotal =782.904    grad(E)=59.734     E(BOND)=201.940    E(ANGL)=407.427    |
 | E(IMPR)=107.063    E(VDW )=17.313     E(CDIH)=25.312     E(NOE )=23.849     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1563.256        E(kin)=782.414       temperature=975.783    |
 | Etotal =780.842    grad(E)=61.837     E(BOND)=235.476    E(ANGL)=392.722    |
 | E(IMPR)=70.159     E(VDW )=16.189     E(CDIH)=42.553     E(NOE )=23.743     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1620.073        E(kin)=811.070       temperature=1011.522   |
 | Etotal =809.003    grad(E)=62.149     E(BOND)=240.579    E(ANGL)=388.681    |
 | E(IMPR)=78.220     E(VDW )=15.892     E(CDIH)=38.910     E(NOE )=46.723     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1622.772        E(kin)=821.377       temperature=1024.376   |
 | Etotal =801.395    grad(E)=62.038     E(BOND)=251.593    E(ANGL)=381.001    |
 | E(IMPR)=80.178     E(VDW )=16.185     E(CDIH)=33.199     E(NOE )=39.238     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1617.827        E(kin)=817.307       temperature=1019.300   |
 | Etotal =800.520    grad(E)=62.791     E(BOND)=243.743    E(ANGL)=366.451    |
 | E(IMPR)=110.233    E(VDW )=17.848     E(CDIH)=31.830     E(NOE )=30.416     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1592.990        E(kin)=815.669       temperature=1017.257   |
 | Etotal =777.321    grad(E)=61.599     E(BOND)=253.456    E(ANGL)=362.664    |
 | E(IMPR)=74.612     E(VDW )=19.398     E(CDIH)=45.855     E(NOE )=21.336     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1579.425        E(kin)=791.898       temperature=987.611    |
 | Etotal =787.527    grad(E)=61.856     E(BOND)=256.224    E(ANGL)=355.802    |
 | E(IMPR)=100.510    E(VDW )=17.821     E(CDIH)=44.330     E(NOE )=12.841     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1521.343        E(kin)=830.637       temperature=1035.925   |
 | Etotal =690.706    grad(E)=59.684     E(BOND)=234.775    E(ANGL)=321.668    |
 | E(IMPR)=72.139     E(VDW )=18.390     E(CDIH)=29.251     E(NOE )=14.482     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1540.521        E(kin)=818.509       temperature=1020.799   |
 | Etotal =722.012    grad(E)=58.087     E(BOND)=216.139    E(ANGL)=356.934    |
 | E(IMPR)=77.140     E(VDW )=21.109     E(CDIH)=31.996     E(NOE )=18.693     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1572.839        E(kin)=771.037       temperature=961.594    |
 | Etotal =801.802    grad(E)=62.254     E(BOND)=251.544    E(ANGL)=391.847    |
 | E(IMPR)=80.026     E(VDW )=19.338     E(CDIH)=43.151     E(NOE )=15.896     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1548.459        E(kin)=768.470       temperature=958.394    |
 | Etotal =779.988    grad(E)=62.122     E(BOND)=259.674    E(ANGL)=360.987    |
 | E(IMPR)=89.977     E(VDW )=19.987     E(CDIH)=42.726     E(NOE )=6.637      |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1605.252        E(kin)=783.294       temperature=976.881    |
 | Etotal =821.958    grad(E)=61.918     E(BOND)=245.173    E(ANGL)=378.908    |
 | E(IMPR)=108.448    E(VDW )=20.129     E(CDIH)=54.075     E(NOE )=15.225     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1608.914        E(kin)=764.236       temperature=953.113    |
 | Etotal =844.678    grad(E)=64.233     E(BOND)=255.190    E(ANGL)=407.441    |
 | E(IMPR)=85.310     E(VDW )=17.800     E(CDIH)=55.300     E(NOE )=23.638     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1602.139        E(kin)=824.432       temperature=1028.186   |
 | Etotal =777.707    grad(E)=59.409     E(BOND)=244.982    E(ANGL)=344.262    |
 | E(IMPR)=85.522     E(VDW )=18.099     E(CDIH)=68.227     E(NOE )=16.614     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1598.217        E(kin)=763.351       temperature=952.009    |
 | Etotal =834.867    grad(E)=63.302     E(BOND)=245.747    E(ANGL)=401.516    |
 | E(IMPR)=100.243    E(VDW )=19.270     E(CDIH)=43.564     E(NOE )=24.527     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1570.708        E(kin)=808.608       temperature=1008.451   |
 | Etotal =762.100    grad(E)=59.117     E(BOND)=233.119    E(ANGL)=378.289    |
 | E(IMPR)=78.049     E(VDW )=18.708     E(CDIH)=38.813     E(NOE )=15.121     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1583.367        E(kin)=836.783       temperature=1043.589   |
 | Etotal =746.584    grad(E)=64.274     E(BOND)=256.223    E(ANGL)=337.057    |
 | E(IMPR)=84.901     E(VDW )=19.720     E(CDIH)=32.301     E(NOE )=16.382     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1567.264        E(kin)=817.167       temperature=1019.126   |
 | Etotal =750.096    grad(E)=60.307     E(BOND)=217.468    E(ANGL)=382.805    |
 | E(IMPR)=76.383     E(VDW )=20.078     E(CDIH)=36.352     E(NOE )=17.010     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1581.414        E(kin)=824.025       temperature=1027.678   |
 | Etotal =757.389    grad(E)=61.302     E(BOND)=250.426    E(ANGL)=369.884    |
 | E(IMPR)=75.124     E(VDW )=17.447     E(CDIH)=38.463     E(NOE )=6.046      |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1581.830        E(kin)=798.173       temperature=995.438    |
 | Etotal =783.657    grad(E)=62.900     E(BOND)=258.393    E(ANGL)=361.632    |
 | E(IMPR)=89.065     E(VDW )=17.197     E(CDIH)=38.443     E(NOE )=18.926     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1573.673        E(kin)=786.998       temperature=981.501    |
 | Etotal =786.675    grad(E)=66.004     E(BOND)=256.087    E(ANGL)=376.843    |
 | E(IMPR)=76.729     E(VDW )=18.966     E(CDIH)=36.406     E(NOE )=21.643     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1582.425        E(kin)=801.552       temperature=999.651    |
 | Etotal =780.874    grad(E)=61.706     E(BOND)=246.604    E(ANGL)=385.327    |
 | E(IMPR)=61.712     E(VDW )=22.753     E(CDIH)=36.232     E(NOE )=28.246     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1615.959        E(kin)=801.426       temperature=999.495    |
 | Etotal =814.532    grad(E)=64.993     E(BOND)=254.547    E(ANGL)=378.135    |
 | E(IMPR)=102.116    E(VDW )=24.880     E(CDIH)=26.274     E(NOE )=28.580     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1608.915        E(kin)=839.858       temperature=1047.425   |
 | Etotal =769.057    grad(E)=63.047     E(BOND)=248.188    E(ANGL)=368.227    |
 | E(IMPR)=84.957     E(VDW )=26.045     E(CDIH)=32.517     E(NOE )=9.124      |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1645.268        E(kin)=837.111       temperature=1043.998   |
 | Etotal =808.157    grad(E)=63.745     E(BOND)=261.138    E(ANGL)=357.902    |
 | E(IMPR)=120.868    E(VDW )=24.095     E(CDIH)=32.066     E(NOE )=12.090     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1610.730        E(kin)=835.883       temperature=1042.467   |
 | Etotal =774.847    grad(E)=61.486     E(BOND)=231.533    E(ANGL)=385.912    |
 | E(IMPR)=85.484     E(VDW )=23.242     E(CDIH)=36.046     E(NOE )=12.632     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1585.878        E(kin)=853.067       temperature=1063.898   |
 | Etotal =732.811    grad(E)=60.274     E(BOND)=235.485    E(ANGL)=349.578    |
 | E(IMPR)=65.100     E(VDW )=22.172     E(CDIH)=46.626     E(NOE )=13.849     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1545.435        E(kin)=801.196       temperature=999.207    |
 | Etotal =744.239    grad(E)=64.552     E(BOND)=255.713    E(ANGL)=337.153    |
 | E(IMPR)=71.053     E(VDW )=21.802     E(CDIH)=37.216     E(NOE )=21.302     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1578.094        E(kin)=816.810       temperature=1018.680   |
 | Etotal =761.285    grad(E)=59.311     E(BOND)=226.766    E(ANGL)=361.627    |
 | E(IMPR)=101.070    E(VDW )=23.217     E(CDIH)=33.593     E(NOE )=15.011     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1596.965        E(kin)=810.551       temperature=1010.874   |
 | Etotal =786.414    grad(E)=63.858     E(BOND)=264.239    E(ANGL)=373.521    |
 | E(IMPR)=70.117     E(VDW )=24.848     E(CDIH)=36.790     E(NOE )=16.899     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1577.376        E(kin)=744.911       temperature=929.011    |
 | Etotal =832.465    grad(E)=64.099     E(BOND)=246.277    E(ANGL)=404.493    |
 | E(IMPR)=84.461     E(VDW )=25.561     E(CDIH)=47.575     E(NOE )=24.098     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1619.862        E(kin)=825.939       temperature=1030.066   |
 | Etotal =793.922    grad(E)=63.772     E(BOND)=271.258    E(ANGL)=336.696    |
 | E(IMPR)=85.067     E(VDW )=26.136     E(CDIH)=58.763     E(NOE )=16.002     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1624.543        E(kin)=833.458       temperature=1039.443   |
 | Etotal =791.085    grad(E)=62.129     E(BOND)=238.961    E(ANGL)=367.257    |
 | E(IMPR)=89.421     E(VDW )=24.193     E(CDIH)=52.975     E(NOE )=18.278     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1637.951        E(kin)=793.456       temperature=989.555    |
 | Etotal =844.495    grad(E)=67.436     E(BOND)=261.604    E(ANGL)=406.593    |
 | E(IMPR)=84.602     E(VDW )=21.298     E(CDIH)=54.220     E(NOE )=16.179     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1625.668        E(kin)=803.361       temperature=1001.907   |
 | Etotal =822.308    grad(E)=65.729     E(BOND)=265.307    E(ANGL)=390.657    |
 | E(IMPR)=73.428     E(VDW )=17.458     E(CDIH)=48.050     E(NOE )=27.408     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1636.600        E(kin)=774.978       temperature=966.510    |
 | Etotal =861.622    grad(E)=66.621     E(BOND)=292.164    E(ANGL)=392.123    |
 | E(IMPR)=84.661     E(VDW )=20.096     E(CDIH)=49.469     E(NOE )=23.108     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1625.922        E(kin)=823.207       temperature=1026.658   |
 | Etotal =802.716    grad(E)=64.022     E(BOND)=254.260    E(ANGL)=381.124    |
 | E(IMPR)=78.584     E(VDW )=18.228     E(CDIH)=49.202     E(NOE )=21.319     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1639.834        E(kin)=801.624       temperature=999.742    |
 | Etotal =838.210    grad(E)=65.237     E(BOND)=282.659    E(ANGL)=394.310    |
 | E(IMPR)=70.629     E(VDW )=19.528     E(CDIH)=45.466     E(NOE )=25.618     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1652.626        E(kin)=779.889       temperature=972.634    |
 | Etotal =872.737    grad(E)=64.309     E(BOND)=260.553    E(ANGL)=413.460    |
 | E(IMPR)=99.999     E(VDW )=20.036     E(CDIH)=38.158     E(NOE )=40.530     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1596.365        E(kin)=790.012       temperature=985.259    |
 | Etotal =806.353    grad(E)=64.578     E(BOND)=275.541    E(ANGL)=375.139    |
 | E(IMPR)=78.619     E(VDW )=19.695     E(CDIH)=33.775     E(NOE )=23.584     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1598.098        E(kin)=792.374       temperature=988.205    |
 | Etotal =805.723    grad(E)=63.122     E(BOND)=206.690    E(ANGL)=425.178    |
 | E(IMPR)=83.091     E(VDW )=22.642     E(CDIH)=42.251     E(NOE )=25.872     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1628.131        E(kin)=818.260       temperature=1020.488   |
 | Etotal =809.871    grad(E)=62.235     E(BOND)=255.082    E(ANGL)=412.777    |
 | E(IMPR)=61.695     E(VDW )=21.704     E(CDIH)=38.495     E(NOE )=20.118     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1609.991        E(kin)=761.318       temperature=949.474    |
 | Etotal =848.673    grad(E)=66.552     E(BOND)=269.663    E(ANGL)=397.110    |
 | E(IMPR)=85.306     E(VDW )=20.631     E(CDIH)=40.242     E(NOE )=35.721     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1618.019        E(kin)=821.626       temperature=1024.686   |
 | Etotal =796.393    grad(E)=64.640     E(BOND)=268.035    E(ANGL)=356.726    |
 | E(IMPR)=74.932     E(VDW )=20.118     E(CDIH)=29.599     E(NOE )=46.983     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1621.207        E(kin)=767.127       temperature=956.719    |
 | Etotal =854.080    grad(E)=64.106     E(BOND)=266.190    E(ANGL)=419.977    |
 | E(IMPR)=93.857     E(VDW )=19.881     E(CDIH)=36.011     E(NOE )=18.163     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1621.706        E(kin)=815.818       temperature=1017.444   |
 | Etotal =805.888    grad(E)=62.946     E(BOND)=228.256    E(ANGL)=410.787    |
 | E(IMPR)=83.094     E(VDW )=20.028     E(CDIH)=38.661     E(NOE )=25.062     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1593.466        E(kin)=789.366       temperature=984.453    |
 | Etotal =804.100    grad(E)=66.175     E(BOND)=262.217    E(ANGL)=396.700    |
 | E(IMPR)=71.858     E(VDW )=22.302     E(CDIH)=27.860     E(NOE )=23.163     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1613.485        E(kin)=813.756       temperature=1014.872   |
 | Etotal =799.729    grad(E)=64.320     E(BOND)=268.976    E(ANGL)=373.790    |
 | E(IMPR)=75.255     E(VDW )=25.834     E(CDIH)=31.282     E(NOE )=24.592     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1625.363        E(kin)=789.738       temperature=984.917    |
 | Etotal =835.626    grad(E)=67.306     E(BOND)=294.618    E(ANGL)=381.659    |
 | E(IMPR)=64.668     E(VDW )=29.503     E(CDIH)=38.152     E(NOE )=27.024     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1639.828        E(kin)=787.621       temperature=982.277    |
 | Etotal =852.207    grad(E)=65.809     E(BOND)=267.842    E(ANGL)=418.195    |
 | E(IMPR)=73.819     E(VDW )=29.109     E(CDIH)=42.068     E(NOE )=21.175     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1665.554        E(kin)=785.869       temperature=980.092    |
 | Etotal =879.685    grad(E)=66.835     E(BOND)=264.485    E(ANGL)=430.012    |
 | E(IMPR)=89.534     E(VDW )=28.784     E(CDIH)=38.236     E(NOE )=28.635     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1591.560        E(kin)=832.385       temperature=1038.104   |
 | Etotal =759.175    grad(E)=64.441     E(BOND)=255.067    E(ANGL)=351.993    |
 | E(IMPR)=77.611     E(VDW )=24.406     E(CDIH)=20.430     E(NOE )=29.669     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1604.020        E(kin)=762.535       temperature=950.991    |
 | Etotal =841.485    grad(E)=69.706     E(BOND)=276.785    E(ANGL)=413.199    |
 | E(IMPR)=74.150     E(VDW )=22.280     E(CDIH)=23.670     E(NOE )=31.400     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1603.969        E(kin)=780.024       temperature=972.803    |
 | Etotal =823.945    grad(E)=68.599     E(BOND)=273.832    E(ANGL)=404.155    |
 | E(IMPR)=90.687     E(VDW )=21.509     E(CDIH)=24.073     E(NOE )=9.689      |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1588.513        E(kin)=831.730       temperature=1037.288   |
 | Etotal =756.783    grad(E)=64.375     E(BOND)=250.173    E(ANGL)=382.846    |
 | E(IMPR)=70.658     E(VDW )=20.389     E(CDIH)=24.734     E(NOE )=7.982      |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1566.115        E(kin)=787.128       temperature=981.663    |
 | Etotal =778.986    grad(E)=64.785     E(BOND)=238.811    E(ANGL)=409.534    |
 | E(IMPR)=68.521     E(VDW )=17.590     E(CDIH)=15.522     E(NOE )=29.008     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1547.724        E(kin)=793.347       temperature=989.418    |
 | Etotal =754.377    grad(E)=63.165     E(BOND)=280.432    E(ANGL)=328.464    |
 | E(IMPR)=73.956     E(VDW )=15.815     E(CDIH)=23.296     E(NOE )=32.414     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1574.816        E(kin)=810.574       temperature=1010.903   |
 | Etotal =764.243    grad(E)=67.689     E(BOND)=240.522    E(ANGL)=383.967    |
 | E(IMPR)=64.821     E(VDW )=16.855     E(CDIH)=25.620     E(NOE )=32.457     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1619.401        E(kin)=812.014       temperature=1012.699   |
 | Etotal =807.387    grad(E)=66.846     E(BOND)=293.452    E(ANGL)=369.784    |
 | E(IMPR)=69.822     E(VDW )=17.989     E(CDIH)=29.540     E(NOE )=26.800     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1548.511        E(kin)=855.781       temperature=1067.283   |
 | Etotal =692.730    grad(E)=60.986     E(BOND)=228.119    E(ANGL)=348.600    |
 | E(IMPR)=55.152     E(VDW )=17.266     E(CDIH)=20.535     E(NOE )=23.058     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1581.395        E(kin)=767.775       temperature=957.527    |
 | Etotal =813.620    grad(E)=66.145     E(BOND)=267.285    E(ANGL)=405.116    |
 | E(IMPR)=80.676     E(VDW )=17.477     E(CDIH)=21.188     E(NOE )=21.878     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1595.329        E(kin)=830.247       temperature=1035.438   |
 | Etotal =765.082    grad(E)=64.425     E(BOND)=242.532    E(ANGL)=383.944    |
 | E(IMPR)=74.792     E(VDW )=18.309     E(CDIH)=28.298     E(NOE )=17.207     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1598.062        E(kin)=802.264       temperature=1000.539   |
 | Etotal =795.799    grad(E)=62.702     E(BOND)=254.495    E(ANGL)=372.165    |
 | E(IMPR)=86.987     E(VDW )=18.546     E(CDIH)=36.376     E(NOE )=27.230     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1608.298        E(kin)=798.740       temperature=996.145    |
 | Etotal =809.558    grad(E)=64.471     E(BOND)=252.410    E(ANGL)=413.288    |
 | E(IMPR)=71.133     E(VDW )=16.717     E(CDIH)=45.088     E(NOE )=10.921     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1608.473        E(kin)=796.766       temperature=993.682    |
 | Etotal =811.707    grad(E)=65.213     E(BOND)=252.569    E(ANGL)=408.278    |
 | E(IMPR)=79.535     E(VDW )=16.071     E(CDIH)=32.529     E(NOE )=22.726     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1605.952        E(kin)=831.782       temperature=1037.353   |
 | Etotal =774.170    grad(E)=64.125     E(BOND)=247.058    E(ANGL)=359.725    |
 | E(IMPR)=97.359     E(VDW )=15.599     E(CDIH)=27.035     E(NOE )=27.394     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1584.140        E(kin)=845.866       temperature=1054.917   |
 | Etotal =738.274    grad(E)=62.589     E(BOND)=213.307    E(ANGL)=386.363    |
 | E(IMPR)=78.086     E(VDW )=13.673     E(CDIH)=23.415     E(NOE )=23.430     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1594.103        E(kin)=783.382       temperature=976.990    |
 | Etotal =810.722    grad(E)=66.488     E(BOND)=245.948    E(ANGL)=430.365    |
 | E(IMPR)=68.982     E(VDW )=13.655     E(CDIH)=31.809     E(NOE )=19.962     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1594.955        E(kin)=764.100       temperature=952.943    |
 | Etotal =830.855    grad(E)=68.351     E(BOND)=286.092    E(ANGL)=393.193    |
 | E(IMPR)=91.222     E(VDW )=15.415     E(CDIH)=24.207     E(NOE )=20.726     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1599.189        E(kin)=781.457       temperature=974.589    |
 | Etotal =817.732    grad(E)=66.288     E(BOND)=291.842    E(ANGL)=377.203    |
 | E(IMPR)=91.269     E(VDW )=16.849     E(CDIH)=19.897     E(NOE )=20.672     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1569.835        E(kin)=814.801       temperature=1016.175   |
 | Etotal =755.034    grad(E)=66.480     E(BOND)=250.811    E(ANGL)=352.447    |
 | E(IMPR)=94.366     E(VDW )=15.052     E(CDIH)=29.163     E(NOE )=13.195     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1606.724        E(kin)=822.326       temperature=1025.559   |
 | Etotal =784.398    grad(E)=63.255     E(BOND)=253.007    E(ANGL)=399.041    |
 | E(IMPR)=77.987     E(VDW )=14.033     E(CDIH)=23.430     E(NOE )=16.900     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1575.544        E(kin)=756.382       temperature=943.318    |
 | Etotal =819.162    grad(E)=67.855     E(BOND)=282.938    E(ANGL)=388.775    |
 | E(IMPR)=77.894     E(VDW )=17.735     E(CDIH)=25.114     E(NOE )=26.706     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1556.059        E(kin)=789.958       temperature=985.192    |
 | Etotal =766.101    grad(E)=64.622     E(BOND)=232.449    E(ANGL)=390.358    |
 | E(IMPR)=85.744     E(VDW )=16.009     E(CDIH)=28.348     E(NOE )=13.193     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1562.577        E(kin)=839.112       temperature=1046.494   |
 | Etotal =723.465    grad(E)=64.847     E(BOND)=257.718    E(ANGL)=327.834    |
 | E(IMPR)=82.758     E(VDW )=15.381     E(CDIH)=29.360     E(NOE )=10.415     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1575.665        E(kin)=817.037       temperature=1018.964   |
 | Etotal =758.628    grad(E)=65.986     E(BOND)=251.530    E(ANGL)=367.816    |
 | E(IMPR)=75.930     E(VDW )=15.213     E(CDIH)=22.006     E(NOE )=26.134     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1563.877        E(kin)=760.812       temperature=948.842    |
 | Etotal =803.065    grad(E)=66.903     E(BOND)=281.895    E(ANGL)=383.300    |
 | E(IMPR)=72.611     E(VDW )=16.413     E(CDIH)=22.034     E(NOE )=26.812     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1586.447        E(kin)=802.245       temperature=1000.515   |
 | Etotal =784.202    grad(E)=61.581     E(BOND)=235.471    E(ANGL)=397.540    |
 | E(IMPR)=79.757     E(VDW )=17.064     E(CDIH)=27.861     E(NOE )=26.510     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1570.300        E(kin)=810.096       temperature=1010.307   |
 | Etotal =760.203    grad(E)=66.103     E(BOND)=266.107    E(ANGL)=351.307    |
 | E(IMPR)=76.928     E(VDW )=16.656     E(CDIH)=17.977     E(NOE )=31.228     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1561.017        E(kin)=783.644       temperature=977.317    |
 | Etotal =777.373    grad(E)=66.133     E(BOND)=287.821    E(ANGL)=364.813    |
 | E(IMPR)=74.386     E(VDW )=17.716     E(CDIH)=14.532     E(NOE )=18.105     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1593.505        E(kin)=799.465       temperature=997.048    |
 | Etotal =794.040    grad(E)=66.018     E(BOND)=280.321    E(ANGL)=385.771    |
 | E(IMPR)=79.042     E(VDW )=18.803     E(CDIH)=16.508     E(NOE )=13.594     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1564.821        E(kin)=758.707       temperature=946.218    |
 | Etotal =806.113    grad(E)=66.779     E(BOND)=244.767    E(ANGL)=452.580    |
 | E(IMPR)=53.280     E(VDW )=22.934     E(CDIH)=19.110     E(NOE )=13.442     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1551.318        E(kin)=769.579       temperature=959.777    |
 | Etotal =781.739    grad(E)=67.848     E(BOND)=286.329    E(ANGL)=359.467    |
 | E(IMPR)=75.172     E(VDW )=24.003     E(CDIH)=20.756     E(NOE )=16.012     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1604.904        E(kin)=742.687       temperature=926.239    |
 | Etotal =862.217    grad(E)=70.911     E(BOND)=297.608    E(ANGL)=404.834    |
 | E(IMPR)=94.650     E(VDW )=24.162     E(CDIH)=24.313     E(NOE )=16.649     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1578.098        E(kin)=794.446       temperature=990.790    |
 | Etotal =783.651    grad(E)=67.594     E(BOND)=262.885    E(ANGL)=364.167    |
 | E(IMPR)=85.339     E(VDW )=20.061     E(CDIH)=38.116     E(NOE )=13.083     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1604.752        E(kin)=800.534       temperature=998.382    |
 | Etotal =804.219    grad(E)=68.105     E(BOND)=274.879    E(ANGL)=383.814    |
 | E(IMPR)=76.122     E(VDW )=17.672     E(CDIH)=34.961     E(NOE )=16.771     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1600.374        E(kin)=808.432       temperature=1008.232   |
 | Etotal =791.942    grad(E)=65.279     E(BOND)=248.466    E(ANGL)=399.430    |
 | E(IMPR)=79.574     E(VDW )=16.942     E(CDIH)=21.307     E(NOE )=26.223     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1575.455        E(kin)=818.815       temperature=1021.180   |
 | Etotal =756.641    grad(E)=65.020     E(BOND)=262.956    E(ANGL)=344.849    |
 | E(IMPR)=90.890     E(VDW )=16.192     E(CDIH)=29.093     E(NOE )=12.661     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1603.635        E(kin)=793.501       temperature=989.610    |
 | Etotal =810.134    grad(E)=66.825     E(BOND)=277.433    E(ANGL)=374.091    |
 | E(IMPR)=87.522     E(VDW )=16.810     E(CDIH)=24.628     E(NOE )=29.650     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1615.409        E(kin)=821.783       temperature=1024.882   |
 | Etotal =793.626    grad(E)=65.080     E(BOND)=248.752    E(ANGL)=411.847    |
 | E(IMPR)=74.094     E(VDW )=17.633     E(CDIH)=18.364     E(NOE )=22.936     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1610.780        E(kin)=810.256       temperature=1010.507   |
 | Etotal =800.524    grad(E)=68.644     E(BOND)=261.743    E(ANGL)=400.296    |
 | E(IMPR)=75.979     E(VDW )=18.098     E(CDIH)=22.001     E(NOE )=22.408     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1604.845        E(kin)=814.694       temperature=1016.041   |
 | Etotal =790.151    grad(E)=64.364     E(BOND)=269.029    E(ANGL)=379.154    |
 | E(IMPR)=70.337     E(VDW )=17.249     E(CDIH)=32.768     E(NOE )=21.614     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1638.163        E(kin)=779.399       temperature=972.023    |
 | Etotal =858.764    grad(E)=68.101     E(BOND)=281.761    E(ANGL)=408.706    |
 | E(IMPR)=98.566     E(VDW )=17.396     E(CDIH)=28.679     E(NOE )=23.656     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1615.446        E(kin)=819.168       temperature=1021.621   |
 | Etotal =796.278    grad(E)=66.105     E(BOND)=268.180    E(ANGL)=379.740    |
 | E(IMPR)=90.011     E(VDW )=15.837     E(CDIH)=23.976     E(NOE )=18.534     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1612.296        E(kin)=795.185       temperature=991.711    |
 | Etotal =817.111    grad(E)=67.600     E(BOND)=275.898    E(ANGL)=385.209    |
 | E(IMPR)=88.071     E(VDW )=16.175     E(CDIH)=34.578     E(NOE )=17.180     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1621.410        E(kin)=824.772       temperature=1028.610   |
 | Etotal =796.637    grad(E)=63.752     E(BOND)=288.969    E(ANGL)=351.428    |
 | E(IMPR)=86.826     E(VDW )=18.193     E(CDIH)=38.640     E(NOE )=12.581     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1619.988        E(kin)=825.630       temperature=1029.681   |
 | Etotal =794.358    grad(E)=68.911     E(BOND)=287.597    E(ANGL)=356.122    |
 | E(IMPR)=82.067     E(VDW )=18.044     E(CDIH)=33.374     E(NOE )=17.153     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1644.206        E(kin)=792.076       temperature=987.834    |
 | Etotal =852.130    grad(E)=68.688     E(BOND)=266.805    E(ANGL)=409.662    |
 | E(IMPR)=105.476    E(VDW )=17.388     E(CDIH)=35.131     E(NOE )=17.666     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1631.091        E(kin)=851.983       temperature=1062.547   |
 | Etotal =779.108    grad(E)=65.578     E(BOND)=251.819    E(ANGL)=401.485    |
 | E(IMPR)=66.551     E(VDW )=17.066     E(CDIH)=32.009     E(NOE )=10.177     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1631.856        E(kin)=799.131       temperature=996.632    |
 | Etotal =832.724    grad(E)=68.232     E(BOND)=302.208    E(ANGL)=378.587    |
 | E(IMPR)=92.125     E(VDW )=16.797     E(CDIH)=31.571     E(NOE )=11.435     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1649.112        E(kin)=805.638       temperature=1004.748   |
 | Etotal =843.474    grad(E)=69.140     E(BOND)=288.047    E(ANGL)=385.395    |
 | E(IMPR)=90.947     E(VDW )=16.771     E(CDIH)=30.790     E(NOE )=31.524     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1615.728        E(kin)=794.177       temperature=990.454    |
 | Etotal =821.551    grad(E)=67.682     E(BOND)=293.101    E(ANGL)=378.922    |
 | E(IMPR)=75.801     E(VDW )=17.311     E(CDIH)=33.012     E(NOE )=23.404     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1602.163        E(kin)=833.561       temperature=1039.571   |
 | Etotal =768.601    grad(E)=68.970     E(BOND)=296.968    E(ANGL)=341.186    |
 | E(IMPR)=60.003     E(VDW )=16.975     E(CDIH)=36.153     E(NOE )=17.316     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1625.580        E(kin)=838.097       temperature=1045.228   |
 | Etotal =787.482    grad(E)=68.440     E(BOND)=280.613    E(ANGL)=366.998    |
 | E(IMPR)=59.544     E(VDW )=16.416     E(CDIH)=37.779     E(NOE )=26.133     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1594.023        E(kin)=774.168       temperature=965.500    |
 | Etotal =819.855    grad(E)=70.564     E(BOND)=270.228    E(ANGL)=398.407    |
 | E(IMPR)=81.642     E(VDW )=18.149     E(CDIH)=30.281     E(NOE )=21.148     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1593.709        E(kin)=807.088       temperature=1006.555   |
 | Etotal =786.621    grad(E)=68.259     E(BOND)=286.223    E(ANGL)=356.122    |
 | E(IMPR)=75.785     E(VDW )=19.940     E(CDIH)=35.819     E(NOE )=12.732     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1614.714        E(kin)=816.367       temperature=1018.127   |
 | Etotal =798.348    grad(E)=64.070     E(BOND)=261.919    E(ANGL)=374.991    |
 | E(IMPR)=85.640     E(VDW )=23.281     E(CDIH)=35.683     E(NOE )=16.834     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1575.920        E(kin)=793.450       temperature=989.547    |
 | Etotal =782.470    grad(E)=68.691     E(BOND)=298.650    E(ANGL)=337.236    |
 | E(IMPR)=76.091     E(VDW )=25.278     E(CDIH)=27.184     E(NOE )=18.031     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1625.698        E(kin)=763.960       temperature=952.769    |
 | Etotal =861.737    grad(E)=70.925     E(BOND)=296.136    E(ANGL)=396.406    |
 | E(IMPR)=83.912     E(VDW )=26.546     E(CDIH)=30.818     E(NOE )=27.918     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1629.895        E(kin)=773.605       temperature=964.797    |
 | Etotal =856.291    grad(E)=69.643     E(BOND)=270.664    E(ANGL)=425.694    |
 | E(IMPR)=73.300     E(VDW )=25.585     E(CDIH)=34.105     E(NOE )=26.943     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1644.263        E(kin)=781.082       temperature=974.122    |
 | Etotal =863.181    grad(E)=69.362     E(BOND)=256.634    E(ANGL)=416.601    |
 | E(IMPR)=102.841    E(VDW )=23.384     E(CDIH)=42.348     E(NOE )=21.374     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1607.096        E(kin)=766.425       temperature=955.843    |
 | Etotal =840.670    grad(E)=70.006     E(BOND)=316.024    E(ANGL)=372.153    |
 | E(IMPR)=74.758     E(VDW )=22.976     E(CDIH)=38.484     E(NOE )=16.276     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1635.989        E(kin)=803.303       temperature=1001.835   |
 | Etotal =832.686    grad(E)=68.969     E(BOND)=277.920    E(ANGL)=373.924    |
 | E(IMPR)=83.680     E(VDW )=23.851     E(CDIH)=49.841     E(NOE )=23.470     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1630.394        E(kin)=803.450       temperature=1002.019   |
 | Etotal =826.944    grad(E)=66.016     E(BOND)=281.028    E(ANGL)=388.161    |
 | E(IMPR)=69.182     E(VDW )=25.507     E(CDIH)=41.750     E(NOE )=21.316     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1643.101        E(kin)=783.602       temperature=977.265    |
 | Etotal =859.499    grad(E)=68.121     E(BOND)=265.388    E(ANGL)=446.706    |
 | E(IMPR)=63.462     E(VDW )=28.382     E(CDIH)=37.177     E(NOE )=18.384     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1649.438        E(kin)=770.322       temperature=960.703    |
 | Etotal =879.116    grad(E)=69.241     E(BOND)=284.466    E(ANGL)=436.494    |
 | E(IMPR)=83.411     E(VDW )=30.084     E(CDIH)=24.235     E(NOE )=20.426     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1639.373        E(kin)=815.154       temperature=1016.615   |
 | Etotal =824.219    grad(E)=66.796     E(BOND)=268.657    E(ANGL)=387.625    |
 | E(IMPR)=75.579     E(VDW )=34.109     E(CDIH)=36.759     E(NOE )=21.491     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1643.079        E(kin)=775.101       temperature=966.663    |
 | Etotal =867.977    grad(E)=69.585     E(BOND)=266.878    E(ANGL)=430.495    |
 | E(IMPR)=83.139     E(VDW )=34.593     E(CDIH)=33.383     E(NOE )=19.490     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1640.383        E(kin)=795.597       temperature=992.225    |
 | Etotal =844.786    grad(E)=70.139     E(BOND)=284.991    E(ANGL)=407.202    |
 | E(IMPR)=73.073     E(VDW )=35.301     E(CDIH)=31.093     E(NOE )=13.126     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1638.939        E(kin)=826.110       temperature=1030.279   |
 | Etotal =812.829    grad(E)=65.673     E(BOND)=248.513    E(ANGL)=387.964    |
 | E(IMPR)=79.265     E(VDW )=35.512     E(CDIH)=23.558     E(NOE )=38.018     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1671.350        E(kin)=771.022       temperature=961.576    |
 | Etotal =900.328    grad(E)=70.541     E(BOND)=316.962    E(ANGL)=398.636    |
 | E(IMPR)=79.410     E(VDW )=35.818     E(CDIH)=27.623     E(NOE )=41.878     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1660.022        E(kin)=779.464       temperature=972.105    |
 | Etotal =880.558    grad(E)=68.608     E(BOND)=295.269    E(ANGL)=378.657    |
 | E(IMPR)=91.644     E(VDW )=36.502     E(CDIH)=35.587     E(NOE )=42.900     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1683.116        E(kin)=793.539       temperature=989.658    |
 | Etotal =889.577    grad(E)=73.360     E(BOND)=331.669    E(ANGL)=370.008    |
 | E(IMPR)=83.568     E(VDW )=36.486     E(CDIH)=38.224     E(NOE )=29.621     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1656.918        E(kin)=781.007       temperature=974.029    |
 | Etotal =875.911    grad(E)=69.388     E(BOND)=294.877    E(ANGL)=385.679    |
 | E(IMPR)=87.509     E(VDW )=33.814     E(CDIH)=52.661     E(NOE )=21.371     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1662.197        E(kin)=781.158       temperature=974.216    |
 | Etotal =881.039    grad(E)=68.629     E(BOND)=297.489    E(ANGL)=410.145    |
 | E(IMPR)=77.354     E(VDW )=36.025     E(CDIH)=42.795     E(NOE )=17.230     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1675.577        E(kin)=830.261       temperature=1035.456   |
 | Etotal =845.316    grad(E)=69.740     E(BOND)=308.077    E(ANGL)=358.722    |
 | E(IMPR)=82.895     E(VDW )=38.741     E(CDIH)=36.691     E(NOE )=20.188     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1655.339        E(kin)=827.479       temperature=1031.986   |
 | Etotal =827.860    grad(E)=68.206     E(BOND)=280.697    E(ANGL)=378.055    |
 | E(IMPR)=86.217     E(VDW )=38.422     E(CDIH)=34.914     E(NOE )=9.556      |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1639.951        E(kin)=802.108       temperature=1000.345   |
 | Etotal =837.843    grad(E)=65.324     E(BOND)=261.540    E(ANGL)=385.647    |
 | E(IMPR)=91.322     E(VDW )=43.085     E(CDIH)=42.330     E(NOE )=13.919     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1645.567        E(kin)=810.071       temperature=1010.276   |
 | Etotal =835.496    grad(E)=68.404     E(BOND)=272.087    E(ANGL)=408.383    |
 | E(IMPR)=66.976     E(VDW )=42.778     E(CDIH)=24.340     E(NOE )=20.932     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1623.685        E(kin)=803.470       temperature=1002.043   |
 | Etotal =820.215    grad(E)=67.907     E(BOND)=309.062    E(ANGL)=357.221    |
 | E(IMPR)=78.437     E(VDW )=38.359     E(CDIH)=22.375     E(NOE )=14.761     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1620.902        E(kin)=825.255       temperature=1029.213   |
 | Etotal =795.647    grad(E)=66.539     E(BOND)=259.604    E(ANGL)=387.361    |
 | E(IMPR)=67.644     E(VDW )=37.220     E(CDIH)=28.590     E(NOE )=15.228     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1608.221        E(kin)=819.729       temperature=1022.321   |
 | Etotal =788.492    grad(E)=67.172     E(BOND)=270.022    E(ANGL)=372.174    |
 | E(IMPR)=64.376     E(VDW )=35.067     E(CDIH)=25.564     E(NOE )=21.289     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1633.011        E(kin)=831.284       temperature=1036.731   |
 | Etotal =801.727    grad(E)=68.429     E(BOND)=291.899    E(ANGL)=355.219    |
 | E(IMPR)=64.017     E(VDW )=33.668     E(CDIH)=33.453     E(NOE )=23.471     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1631.472        E(kin)=800.458       temperature=998.286    |
 | Etotal =831.015    grad(E)=68.130     E(BOND)=272.098    E(ANGL)=406.666    |
 | E(IMPR)=73.667     E(VDW )=33.932     E(CDIH)=32.001     E(NOE )=12.651     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1663.437        E(kin)=824.993       temperature=1028.886   |
 | Etotal =838.444    grad(E)=67.864     E(BOND)=272.416    E(ANGL)=389.575    |
 | E(IMPR)=85.930     E(VDW )=31.150     E(CDIH)=40.014     E(NOE )=19.360     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1652.869        E(kin)=778.998       temperature=971.523    |
 | Etotal =873.871    grad(E)=70.320     E(BOND)=309.960    E(ANGL)=387.679    |
 | E(IMPR)=86.293     E(VDW )=31.979     E(CDIH)=45.726     E(NOE )=12.233     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1653.948        E(kin)=779.504       temperature=972.154    |
 | Etotal =874.444    grad(E)=67.763     E(BOND)=271.359    E(ANGL)=431.333    |
 | E(IMPR)=83.420     E(VDW )=31.955     E(CDIH)=49.487     E(NOE )=6.891      |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1633.744        E(kin)=778.679       temperature=971.125    |
 | Etotal =855.065    grad(E)=68.627     E(BOND)=300.031    E(ANGL)=396.399    |
 | E(IMPR)=75.106     E(VDW )=30.613     E(CDIH)=31.031     E(NOE )=21.885     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1624.600        E(kin)=766.090       temperature=955.425    |
 | Etotal =858.511    grad(E)=70.911     E(BOND)=316.393    E(ANGL)=392.484    |
 | E(IMPR)=66.187     E(VDW )=32.014     E(CDIH)=34.597     E(NOE )=16.836     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1620.155        E(kin)=804.644       temperature=1003.507   |
 | Etotal =815.511    grad(E)=68.270     E(BOND)=335.516    E(ANGL)=324.789    |
 | E(IMPR)=67.142     E(VDW )=32.450     E(CDIH)=35.633     E(NOE )=19.983     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1634.774        E(kin)=841.808       temperature=1049.857   |
 | Etotal =792.966    grad(E)=67.022     E(BOND)=258.184    E(ANGL)=380.512    |
 | E(IMPR)=67.059     E(VDW )=31.309     E(CDIH)=45.903     E(NOE )=10.000     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1624.841        E(kin)=817.144       temperature=1019.097   |
 | Etotal =807.697    grad(E)=65.289     E(BOND)=242.914    E(ANGL)=410.330    |
 | E(IMPR)=71.999     E(VDW )=29.360     E(CDIH)=27.431     E(NOE )=25.662     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1610.846        E(kin)=803.920       temperature=1002.604   |
 | Etotal =806.927    grad(E)=68.288     E(BOND)=301.393    E(ANGL)=381.101    |
 | E(IMPR)=58.543     E(VDW )=27.252     E(CDIH)=25.959     E(NOE )=12.680     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1598.301        E(kin)=786.182       temperature=980.483    |
 | Etotal =812.119    grad(E)=68.715     E(BOND)=259.058    E(ANGL)=404.683    |
 | E(IMPR)=87.976     E(VDW )=26.924     E(CDIH)=21.194     E(NOE )=12.285     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1611.198        E(kin)=818.345       temperature=1020.594   |
 | Etotal =792.853    grad(E)=70.289     E(BOND)=281.618    E(ANGL)=368.437    |
 | E(IMPR)=59.299     E(VDW )=26.438     E(CDIH)=31.151     E(NOE )=25.911     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1614.968        E(kin)=845.862       temperature=1054.912   |
 | Etotal =769.106    grad(E)=67.534     E(BOND)=269.351    E(ANGL)=352.841    |
 | E(IMPR)=70.450     E(VDW )=25.377     E(CDIH)=31.530     E(NOE )=19.558     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1598.910        E(kin)=839.172       temperature=1046.569   |
 | Etotal =759.737    grad(E)=69.406     E(BOND)=273.749    E(ANGL)=343.311    |
 | E(IMPR)=75.696     E(VDW )=23.317     E(CDIH)=32.500     E(NOE )=11.165     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1603.034        E(kin)=754.250       temperature=940.658    |
 | Etotal =848.784    grad(E)=70.630     E(BOND)=303.861    E(ANGL)=396.622    |
 | E(IMPR)=73.010     E(VDW )=22.097     E(CDIH)=38.300     E(NOE )=14.894     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1620.033        E(kin)=827.625       temperature=1032.168   |
 | Etotal =792.409    grad(E)=64.249     E(BOND)=286.294    E(ANGL)=371.083    |
 | E(IMPR)=58.540     E(VDW )=21.129     E(CDIH)=38.769     E(NOE )=16.594     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1627.709        E(kin)=786.445       temperature=980.811    |
 | Etotal =841.263    grad(E)=70.604     E(BOND)=277.162    E(ANGL)=430.017    |
 | E(IMPR)=63.268     E(VDW )=20.634     E(CDIH)=36.777     E(NOE )=13.405     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1615.309        E(kin)=759.439       temperature=947.130    |
 | Etotal =855.870    grad(E)=70.753     E(BOND)=308.775    E(ANGL)=386.414    |
 | E(IMPR)=85.018     E(VDW )=21.584     E(CDIH)=39.730     E(NOE )=14.348     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1637.880        E(kin)=843.558       temperature=1052.039   |
 | Etotal =794.322    grad(E)=67.794     E(BOND)=296.948    E(ANGL)=343.770    |
 | E(IMPR)=68.356     E(VDW )=20.579     E(CDIH)=47.680     E(NOE )=16.989     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1633.003        E(kin)=817.276       temperature=1019.261   |
 | Etotal =815.727    grad(E)=66.151     E(BOND)=250.364    E(ANGL)=409.081    |
 | E(IMPR)=61.897     E(VDW )=20.907     E(CDIH)=47.882     E(NOE )=25.596     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1631.064        E(kin)=781.841       temperature=975.069    |
 | Etotal =849.223    grad(E)=69.070     E(BOND)=292.871    E(ANGL)=402.445    |
 | E(IMPR)=81.709     E(VDW )=19.102     E(CDIH)=34.732     E(NOE )=18.364     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1622.734        E(kin)=774.480       temperature=965.888    |
 | Etotal =848.254    grad(E)=68.560     E(BOND)=287.591    E(ANGL)=380.901    |
 | E(IMPR)=107.762    E(VDW )=16.834     E(CDIH)=34.589     E(NOE )=20.578     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1602.666        E(kin)=802.637       temperature=1001.005   |
 | Etotal =800.028    grad(E)=68.717     E(BOND)=272.728    E(ANGL)=380.248    |
 | E(IMPR)=71.950     E(VDW )=16.150     E(CDIH)=43.462     E(NOE )=15.491     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1626.687        E(kin)=753.603       temperature=939.852    |
 | Etotal =873.084    grad(E)=71.762     E(BOND)=333.097    E(ANGL)=383.641    |
 | E(IMPR)=84.578     E(VDW )=17.113     E(CDIH)=40.239     E(NOE )=14.417     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1611.727        E(kin)=793.278       temperature=989.333    |
 | Etotal =818.448    grad(E)=67.172     E(BOND)=270.557    E(ANGL)=398.624    |
 | E(IMPR)=79.972     E(VDW )=17.014     E(CDIH)=34.742     E(NOE )=17.540     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1608.354        E(kin)=774.824       temperature=966.317    |
 | Etotal =833.530    grad(E)=68.564     E(BOND)=291.698    E(ANGL)=404.084    |
 | E(IMPR)=74.309     E(VDW )=17.171     E(CDIH)=26.548     E(NOE )=19.719     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1607.200        E(kin)=773.752       temperature=964.981    |
 | Etotal =833.447    grad(E)=69.252     E(BOND)=314.314    E(ANGL)=378.133    |
 | E(IMPR)=80.342     E(VDW )=16.997     E(CDIH)=25.849     E(NOE )=17.813     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1610.351        E(kin)=781.174       temperature=974.237    |
 | Etotal =829.177    grad(E)=66.886     E(BOND)=281.101    E(ANGL)=408.057    |
 | E(IMPR)=76.186     E(VDW )=16.663     E(CDIH)=27.709     E(NOE )=19.461     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1611.654        E(kin)=777.192       temperature=969.270    |
 | Etotal =834.463    grad(E)=66.942     E(BOND)=258.329    E(ANGL)=417.019    |
 | E(IMPR)=84.295     E(VDW )=17.483     E(CDIH)=36.555     E(NOE )=20.781     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1639.704        E(kin)=803.436       temperature=1002.001   |
 | Etotal =836.268    grad(E)=64.244     E(BOND)=278.273    E(ANGL)=388.572    |
 | E(IMPR)=82.124     E(VDW )=16.335     E(CDIH)=43.443     E(NOE )=27.522     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1631.205        E(kin)=853.975       temperature=1065.030   |
 | Etotal =777.230    grad(E)=63.448     E(BOND)=231.628    E(ANGL)=372.571    |
 | E(IMPR)=90.260     E(VDW )=17.527     E(CDIH)=45.746     E(NOE )=19.498     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1638.490        E(kin)=824.136       temperature=1027.817   |
 | Etotal =814.354    grad(E)=65.165     E(BOND)=259.359    E(ANGL)=407.820    |
 | E(IMPR)=81.074     E(VDW )=17.544     E(CDIH)=38.550     E(NOE )=10.007     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1618.569        E(kin)=832.799       temperature=1038.621   |
 | Etotal =785.770    grad(E)=66.114     E(BOND)=226.697    E(ANGL)=410.498    |
 | E(IMPR)=70.201     E(VDW )=17.266     E(CDIH)=32.658     E(NOE )=28.450     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1613.288        E(kin)=798.382       temperature=995.698    |
 | Etotal =814.906    grad(E)=64.821     E(BOND)=260.676    E(ANGL)=382.684    |
 | E(IMPR)=87.946     E(VDW )=16.682     E(CDIH)=36.805     E(NOE )=30.114     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1635.132        E(kin)=795.959       temperature=992.675    |
 | Etotal =839.174    grad(E)=67.980     E(BOND)=301.413    E(ANGL)=381.507    |
 | E(IMPR)=85.899     E(VDW )=19.423     E(CDIH)=29.896     E(NOE )=21.037     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1645.126        E(kin)=809.376       temperature=1009.409   |
 | Etotal =835.750    grad(E)=66.928     E(BOND)=266.727    E(ANGL)=406.852    |
 | E(IMPR)=85.866     E(VDW )=20.444     E(CDIH)=35.292     E(NOE )=20.569     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1632.647        E(kin)=863.453       temperature=1076.850   |
 | Etotal =769.194    grad(E)=65.265     E(BOND)=261.921    E(ANGL)=348.857    |
 | E(IMPR)=81.675     E(VDW )=21.352     E(CDIH)=37.177     E(NOE )=18.212     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1626.927        E(kin)=799.496       temperature=997.087    |
 | Etotal =827.431    grad(E)=65.376     E(BOND)=289.913    E(ANGL)=373.865    |
 | E(IMPR)=88.611     E(VDW )=20.194     E(CDIH)=30.065     E(NOE )=24.783     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1645.628        E(kin)=823.564       temperature=1027.103   |
 | Etotal =822.064    grad(E)=66.838     E(BOND)=284.181    E(ANGL)=350.380    |
 | E(IMPR)=112.059    E(VDW )=18.674     E(CDIH)=35.863     E(NOE )=20.906     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1633.952        E(kin)=820.964       temperature=1023.861   |
 | Etotal =812.988    grad(E)=65.382     E(BOND)=268.233    E(ANGL)=365.009    |
 | E(IMPR)=97.606     E(VDW )=19.032     E(CDIH)=34.782     E(NOE )=28.327     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1633.468        E(kin)=792.575       temperature=988.455    |
 | Etotal =840.893    grad(E)=68.478     E(BOND)=279.104    E(ANGL)=411.825    |
 | E(IMPR)=78.051     E(VDW )=19.202     E(CDIH)=40.066     E(NOE )=12.646     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1623.422        E(kin)=854.087       temperature=1065.170   |
 | Etotal =769.335    grad(E)=61.387     E(BOND)=248.479    E(ANGL)=361.826    |
 | E(IMPR)=85.164     E(VDW )=18.430     E(CDIH)=37.521     E(NOE )=17.915     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2826.218        E(kin)=822.023       temperature=1025.181   |
 | Etotal =2004.195   grad(E)=152.108    E(BOND)=282.983    E(ANGL)=925.159    |
 | E(IMPR)=723.347    E(VDW )=17.282     E(CDIH)=36.747     E(NOE )=18.678     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1863.895        E(kin)=841.895       temperature=1049.965   |
 | Etotal =1022.000   grad(E)=109.667    E(BOND)=297.934    E(ANGL)=459.774    |
 | E(IMPR)=184.161    E(VDW )=17.109     E(CDIH)=28.884     E(NOE )=34.138     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1752.288        E(kin)=802.940       temperature=1001.382   |
 | Etotal =949.349    grad(E)=104.740    E(BOND)=253.779    E(ANGL)=418.744    |
 | E(IMPR)=193.119    E(VDW )=16.226     E(CDIH)=38.731     E(NOE )=28.750     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1770.807        E(kin)=801.252       temperature=999.277    |
 | Etotal =969.555    grad(E)=105.876    E(BOND)=292.635    E(ANGL)=437.404    |
 | E(IMPR)=167.801    E(VDW )=16.024     E(CDIH)=42.703     E(NOE )=12.989     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1736.647        E(kin)=824.335       temperature=1028.066   |
 | Etotal =912.311    grad(E)=99.498     E(BOND)=283.099    E(ANGL)=418.322    |
 | E(IMPR)=135.669    E(VDW )=15.083     E(CDIH)=41.698     E(NOE )=18.441     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1766.518        E(kin)=746.505       temperature=930.999    |
 | Etotal =1020.013   grad(E)=107.085    E(BOND)=284.806    E(ANGL)=469.244    |
 | E(IMPR)=178.959    E(VDW )=16.507     E(CDIH)=39.888     E(NOE )=30.609     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1750.836        E(kin)=835.695       temperature=1042.232   |
 | Etotal =915.141    grad(E)=96.965     E(BOND)=280.932    E(ANGL)=411.639    |
 | E(IMPR)=122.535    E(VDW )=17.347     E(CDIH)=43.041     E(NOE )=39.648     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1747.263        E(kin)=782.764       temperature=976.220    |
 | Etotal =964.499    grad(E)=105.360    E(BOND)=283.829    E(ANGL)=438.562    |
 | E(IMPR)=150.534    E(VDW )=17.563     E(CDIH)=35.462     E(NOE )=38.548     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1751.125        E(kin)=781.284       temperature=974.374    |
 | Etotal =969.841    grad(E)=100.857    E(BOND)=302.370    E(ANGL)=449.102    |
 | E(IMPR)=124.531    E(VDW )=16.533     E(CDIH)=45.059     E(NOE )=32.246     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1741.631        E(kin)=797.908       temperature=995.107    |
 | Etotal =943.723    grad(E)=104.533    E(BOND)=321.844    E(ANGL)=450.232    |
 | E(IMPR)=100.625    E(VDW )=16.985     E(CDIH)=29.191     E(NOE )=24.846     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1737.983        E(kin)=741.849       temperature=925.194    |
 | Etotal =996.134    grad(E)=104.146    E(BOND)=320.529    E(ANGL)=436.328    |
 | E(IMPR)=151.628    E(VDW )=17.008     E(CDIH)=30.393     E(NOE )=40.246     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1729.777        E(kin)=836.690       temperature=1043.473   |
 | Etotal =893.087    grad(E)=97.076     E(BOND)=294.044    E(ANGL)=397.193    |
 | E(IMPR)=127.170    E(VDW )=17.012     E(CDIH)=37.358     E(NOE )=20.310     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1768.794        E(kin)=783.768       temperature=977.473    |
 | Etotal =985.026    grad(E)=99.348     E(BOND)=313.561    E(ANGL)=456.768    |
 | E(IMPR)=131.754    E(VDW )=18.254     E(CDIH)=46.930     E(NOE )=17.758     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1729.210        E(kin)=812.569       temperature=1013.392   |
 | Etotal =916.640    grad(E)=96.362     E(BOND)=308.777    E(ANGL)=411.536    |
 | E(IMPR)=110.923    E(VDW )=19.153     E(CDIH)=45.115     E(NOE )=21.137     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1721.187        E(kin)=808.099       temperature=1007.817   |
 | Etotal =913.087    grad(E)=98.720     E(BOND)=322.664    E(ANGL)=441.092    |
 | E(IMPR)=89.517     E(VDW )=18.648     E(CDIH)=29.260     E(NOE )=11.907     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1726.113        E(kin)=792.950       temperature=988.924    |
 | Etotal =933.163    grad(E)=101.440    E(BOND)=322.533    E(ANGL)=401.691    |
 | E(IMPR)=148.495    E(VDW )=18.500     E(CDIH)=22.931     E(NOE )=19.013     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1710.469        E(kin)=834.116       temperature=1040.263   |
 | Etotal =876.354    grad(E)=96.419     E(BOND)=274.983    E(ANGL)=417.932    |
 | E(IMPR)=112.741    E(VDW )=17.092     E(CDIH)=20.196     E(NOE )=33.410     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1726.228        E(kin)=803.978       temperature=1002.677   |
 | Etotal =922.250    grad(E)=98.259     E(BOND)=295.584    E(ANGL)=400.165    |
 | E(IMPR)=144.816    E(VDW )=16.551     E(CDIH)=28.432     E(NOE )=36.703     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1699.047        E(kin)=816.413       temperature=1018.186   |
 | Etotal =882.634    grad(E)=93.363     E(BOND)=316.937    E(ANGL)=390.530    |
 | E(IMPR)=113.622    E(VDW )=15.708     E(CDIH)=27.172     E(NOE )=18.666     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1725.010        E(kin)=752.316       temperature=938.246    |
 | Etotal =972.694    grad(E)=103.067    E(BOND)=333.124    E(ANGL)=451.141    |
 | E(IMPR)=125.635    E(VDW )=15.899     E(CDIH)=20.936     E(NOE )=25.959     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1717.438        E(kin)=787.692       temperature=982.365    |
 | Etotal =929.746    grad(E)=101.635    E(BOND)=278.793    E(ANGL)=440.683    |
 | E(IMPR)=141.030    E(VDW )=16.680     E(CDIH)=25.090     E(NOE )=27.471     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1696.346        E(kin)=816.949       temperature=1018.854   |
 | Etotal =879.396    grad(E)=90.880     E(BOND)=296.187    E(ANGL)=421.210    |
 | E(IMPR)=95.416     E(VDW )=17.054     E(CDIH)=21.756     E(NOE )=27.774     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1721.140        E(kin)=776.796       temperature=968.777    |
 | Etotal =944.344    grad(E)=99.622     E(BOND)=318.035    E(ANGL)=456.731    |
 | E(IMPR)=108.294    E(VDW )=16.987     E(CDIH)=19.104     E(NOE )=25.193     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1705.822        E(kin)=855.076       temperature=1066.404   |
 | Etotal =850.746    grad(E)=96.867     E(BOND)=299.062    E(ANGL)=376.282    |
 | E(IMPR)=104.565    E(VDW )=18.513     E(CDIH)=25.683     E(NOE )=26.640     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1700.491        E(kin)=844.050       temperature=1052.653   |
 | Etotal =856.441    grad(E)=91.871     E(BOND)=277.733    E(ANGL)=409.938    |
 | E(IMPR)=115.238    E(VDW )=18.744     E(CDIH)=24.086     E(NOE )=10.701     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1713.095        E(kin)=713.857       temperature=890.283    |
 | Etotal =999.238    grad(E)=101.645    E(BOND)=314.049    E(ANGL)=456.905    |
 | E(IMPR)=160.063    E(VDW )=20.982     E(CDIH)=22.728     E(NOE )=24.511     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1703.826        E(kin)=854.176       temperature=1065.281   |
 | Etotal =849.650    grad(E)=96.423     E(BOND)=284.310    E(ANGL)=398.186    |
 | E(IMPR)=102.979    E(VDW )=20.492     E(CDIH)=19.116     E(NOE )=24.567     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1673.410        E(kin)=810.882       temperature=1011.287   |
 | Etotal =862.529    grad(E)=91.519     E(BOND)=279.808    E(ANGL)=403.201    |
 | E(IMPR)=130.794    E(VDW )=19.820     E(CDIH)=15.781     E(NOE )=13.124     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1675.421        E(kin)=818.650       temperature=1020.975   |
 | Etotal =856.771    grad(E)=90.316     E(BOND)=316.980    E(ANGL)=405.927    |
 | E(IMPR)=70.184     E(VDW )=17.872     E(CDIH)=17.790     E(NOE )=28.018     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1708.030        E(kin)=786.479       temperature=980.854    |
 | Etotal =921.550    grad(E)=100.902    E(BOND)=302.814    E(ANGL)=425.933    |
 | E(IMPR)=133.456    E(VDW )=17.171     E(CDIH)=17.642     E(NOE )=24.533     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1683.584        E(kin)=814.141       temperature=1015.351   |
 | Etotal =869.444    grad(E)=98.258     E(BOND)=248.291    E(ANGL)=398.860    |
 | E(IMPR)=159.453    E(VDW )=17.161     E(CDIH)=15.317     E(NOE )=30.361     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1674.694        E(kin)=772.463       temperature=963.373    |
 | Etotal =902.231    grad(E)=97.018     E(BOND)=288.964    E(ANGL)=435.789    |
 | E(IMPR)=116.217    E(VDW )=16.804     E(CDIH)=18.958     E(NOE )=25.497     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1683.765        E(kin)=795.585       temperature=992.210    |
 | Etotal =888.180    grad(E)=96.894     E(BOND)=305.529    E(ANGL)=375.425    |
 | E(IMPR)=153.036    E(VDW )=15.805     E(CDIH)=23.912     E(NOE )=14.473     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1665.427        E(kin)=783.737       temperature=977.434    |
 | Etotal =881.690    grad(E)=97.498     E(BOND)=306.234    E(ANGL)=400.914    |
 | E(IMPR)=114.872    E(VDW )=14.711     E(CDIH)=21.498     E(NOE )=23.460     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1655.536        E(kin)=813.249       temperature=1014.239   |
 | Etotal =842.287    grad(E)=94.218     E(BOND)=247.074    E(ANGL)=415.041    |
 | E(IMPR)=122.803    E(VDW )=13.802     E(CDIH)=19.946     E(NOE )=23.621     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1693.177        E(kin)=774.608       temperature=966.048    |
 | Etotal =918.569    grad(E)=97.533     E(BOND)=269.699    E(ANGL)=454.391    |
 | E(IMPR)=136.892    E(VDW )=13.515     E(CDIH)=19.823     E(NOE )=24.250     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1694.385        E(kin)=789.533       temperature=984.662    |
 | Etotal =904.852    grad(E)=98.797     E(BOND)=308.676    E(ANGL)=411.118    |
 | E(IMPR)=128.820    E(VDW )=13.408     E(CDIH)=18.419     E(NOE )=24.411     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1670.431        E(kin)=825.818       temperature=1029.915   |
 | Etotal =844.613    grad(E)=90.925     E(BOND)=262.275    E(ANGL)=413.629    |
 | E(IMPR)=111.249    E(VDW )=14.484     E(CDIH)=18.990     E(NOE )=23.987     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1682.938        E(kin)=754.126       temperature=940.504    |
 | Etotal =928.813    grad(E)=94.640     E(BOND)=330.195    E(ANGL)=425.403    |
 | E(IMPR)=116.516    E(VDW )=14.860     E(CDIH)=15.909     E(NOE )=25.929     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1679.705        E(kin)=810.585       temperature=1010.917   |
 | Etotal =869.120    grad(E)=97.950     E(BOND)=292.428    E(ANGL)=403.471    |
 | E(IMPR)=127.088    E(VDW )=13.303     E(CDIH)=14.138     E(NOE )=18.693     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1680.524        E(kin)=812.328       temperature=1013.091   |
 | Etotal =868.196    grad(E)=101.651    E(BOND)=279.497    E(ANGL)=413.067    |
 | E(IMPR)=122.588    E(VDW )=13.930     E(CDIH)=16.310     E(NOE )=22.804     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1686.937        E(kin)=811.533       temperature=1012.099   |
 | Etotal =875.404    grad(E)=92.853     E(BOND)=295.573    E(ANGL)=391.196    |
 | E(IMPR)=119.543    E(VDW )=13.620     E(CDIH)=22.997     E(NOE )=32.475     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1696.854        E(kin)=834.616       temperature=1040.887   |
 | Etotal =862.238    grad(E)=95.398     E(BOND)=269.615    E(ANGL)=422.213    |
 | E(IMPR)=105.962    E(VDW )=14.058     E(CDIH)=31.145     E(NOE )=19.246     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1701.962        E(kin)=790.661       temperature=986.068    |
 | Etotal =911.302    grad(E)=100.735    E(BOND)=294.393    E(ANGL)=428.457    |
 | E(IMPR)=121.026    E(VDW )=14.849     E(CDIH)=26.411     E(NOE )=26.166     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1683.867        E(kin)=788.280       temperature=983.099    |
 | Etotal =895.587    grad(E)=98.458     E(BOND)=254.826    E(ANGL)=459.210    |
 | E(IMPR)=132.247    E(VDW )=14.067     E(CDIH)=19.198     E(NOE )=16.040     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1668.364        E(kin)=766.831       temperature=956.350    |
 | Etotal =901.532    grad(E)=97.432     E(BOND)=310.283    E(ANGL)=419.278    |
 | E(IMPR)=123.270    E(VDW )=14.510     E(CDIH)=20.705     E(NOE )=13.486     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1668.754        E(kin)=812.430       temperature=1013.218   |
 | Etotal =856.324    grad(E)=92.380     E(BOND)=302.284    E(ANGL)=398.242    |
 | E(IMPR)=98.843     E(VDW )=15.680     E(CDIH)=13.954     E(NOE )=27.321     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1683.206        E(kin)=867.649       temperature=1082.083   |
 | Etotal =815.558    grad(E)=90.910     E(BOND)=265.473    E(ANGL)=378.692    |
 | E(IMPR)=108.362    E(VDW )=14.654     E(CDIH)=23.867     E(NOE )=24.509     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1679.642        E(kin)=791.048       temperature=986.551    |
 | Etotal =888.594    grad(E)=95.675     E(BOND)=339.244    E(ANGL)=390.599    |
 | E(IMPR)=113.388    E(VDW )=14.888     E(CDIH)=22.158     E(NOE )=8.317      |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1659.743        E(kin)=789.448       temperature=984.556    |
 | Etotal =870.295    grad(E)=92.727     E(BOND)=281.157    E(ANGL)=407.492    |
 | E(IMPR)=122.762    E(VDW )=14.288     E(CDIH)=20.027     E(NOE )=24.570     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1673.239        E(kin)=836.235       temperature=1042.906   |
 | Etotal =837.004    grad(E)=93.781     E(BOND)=279.343    E(ANGL)=423.595    |
 | E(IMPR)=83.256     E(VDW )=16.328     E(CDIH)=15.972     E(NOE )=18.509     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1670.611        E(kin)=853.438       temperature=1064.361   |
 | Etotal =817.173    grad(E)=93.583     E(BOND)=292.836    E(ANGL)=386.838    |
 | E(IMPR)=83.546     E(VDW )=16.344     E(CDIH)=17.495     E(NOE )=20.115     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1671.235        E(kin)=767.124       temperature=956.715    |
 | Etotal =904.111    grad(E)=98.926     E(BOND)=314.035    E(ANGL)=428.029    |
 | E(IMPR)=106.154    E(VDW )=17.472     E(CDIH)=19.863     E(NOE )=18.557     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1673.481        E(kin)=853.935       temperature=1064.981   |
 | Etotal =819.546    grad(E)=91.336     E(BOND)=249.163    E(ANGL)=419.398    |
 | E(IMPR)=100.130    E(VDW )=17.798     E(CDIH)=17.479     E(NOE )=15.578     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1662.983        E(kin)=804.609       temperature=1003.464   |
 | Etotal =858.374    grad(E)=93.889     E(BOND)=287.480    E(ANGL)=446.350    |
 | E(IMPR)=79.702     E(VDW )=17.425     E(CDIH)=11.685     E(NOE )=15.731     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1649.896        E(kin)=777.851       temperature=970.093    |
 | Etotal =872.045    grad(E)=94.678     E(BOND)=307.055    E(ANGL)=412.427    |
 | E(IMPR)=106.437    E(VDW )=18.106     E(CDIH)=11.274     E(NOE )=16.745     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1687.305        E(kin)=762.108       temperature=950.460    |
 | Etotal =925.197    grad(E)=101.705    E(BOND)=310.235    E(ANGL)=450.856    |
 | E(IMPR)=115.027    E(VDW )=17.726     E(CDIH)=18.277     E(NOE )=13.077     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1681.354        E(kin)=825.579       temperature=1029.617   |
 | Etotal =855.775    grad(E)=96.284     E(BOND)=305.020    E(ANGL)=416.513    |
 | E(IMPR)=79.912     E(VDW )=17.168     E(CDIH)=17.553     E(NOE )=19.610     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1673.229        E(kin)=733.327       temperature=914.564    |
 | Etotal =939.902    grad(E)=99.521     E(BOND)=309.550    E(ANGL)=452.191    |
 | E(IMPR)=112.561    E(VDW )=16.149     E(CDIH)=19.339     E(NOE )=30.113     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1688.878        E(kin)=775.409       temperature=967.047    |
 | Etotal =913.469    grad(E)=100.359    E(BOND)=306.334    E(ANGL)=444.334    |
 | E(IMPR)=99.464     E(VDW )=16.514     E(CDIH)=18.818     E(NOE )=28.006     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1704.823        E(kin)=790.965       temperature=986.447    |
 | Etotal =913.859    grad(E)=101.670    E(BOND)=309.788    E(ANGL)=456.446    |
 | E(IMPR)=100.144    E(VDW )=15.520     E(CDIH)=17.056     E(NOE )=14.904     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1698.807        E(kin)=750.423       temperature=935.886    |
 | Etotal =948.384    grad(E)=101.362    E(BOND)=299.278    E(ANGL)=457.236    |
 | E(IMPR)=131.579    E(VDW )=15.596     E(CDIH)=23.190     E(NOE )=21.505     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1693.911        E(kin)=761.459       temperature=949.650    |
 | Etotal =932.452    grad(E)=101.951    E(BOND)=282.718    E(ANGL)=442.428    |
 | E(IMPR)=156.434    E(VDW )=14.598     E(CDIH)=20.429     E(NOE )=15.844     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1683.891        E(kin)=813.097       temperature=1014.049   |
 | Etotal =870.795    grad(E)=98.510     E(BOND)=294.164    E(ANGL)=403.522    |
 | E(IMPR)=114.483    E(VDW )=14.960     E(CDIH)=18.345     E(NOE )=25.320     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1699.267        E(kin)=806.628       temperature=1005.982   |
 | Etotal =892.639    grad(E)=99.950     E(BOND)=275.127    E(ANGL)=468.639    |
 | E(IMPR)=89.177     E(VDW )=14.320     E(CDIH)=20.689     E(NOE )=24.687     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1699.167        E(kin)=788.252       temperature=983.064    |
 | Etotal =910.915    grad(E)=102.846    E(BOND)=314.376    E(ANGL)=447.555    |
 | E(IMPR)=100.077    E(VDW )=14.044     E(CDIH)=20.757     E(NOE )=14.106     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1704.646        E(kin)=751.907       temperature=937.737    |
 | Etotal =952.739    grad(E)=105.633    E(BOND)=309.584    E(ANGL)=454.796    |
 | E(IMPR)=133.721    E(VDW )=13.687     E(CDIH)=21.625     E(NOE )=19.326     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1700.241        E(kin)=806.888       temperature=1006.306   |
 | Etotal =893.353    grad(E)=99.546     E(BOND)=288.161    E(ANGL)=438.124    |
 | E(IMPR)=105.213    E(VDW )=12.449     E(CDIH)=31.158     E(NOE )=18.248     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1691.508        E(kin)=800.436       temperature=998.259    |
 | Etotal =891.072    grad(E)=99.246     E(BOND)=313.346    E(ANGL)=407.036    |
 | E(IMPR)=107.486    E(VDW )=12.305     E(CDIH)=26.315     E(NOE )=24.584     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1695.151        E(kin)=811.691       temperature=1012.296   |
 | Etotal =883.461    grad(E)=102.050    E(BOND)=264.894    E(ANGL)=450.488    |
 | E(IMPR)=109.488    E(VDW )=13.183     E(CDIH)=25.480     E(NOE )=19.928     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1695.157        E(kin)=801.243       temperature=999.265    |
 | Etotal =893.915    grad(E)=102.587    E(BOND)=281.862    E(ANGL)=456.614    |
 | E(IMPR)=105.347    E(VDW )=13.132     E(CDIH)=17.326     E(NOE )=19.633     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1664.499        E(kin)=819.634       temperature=1022.203   |
 | Etotal =844.865    grad(E)=94.137     E(BOND)=287.855    E(ANGL)=402.058    |
 | E(IMPR)=101.837    E(VDW )=13.776     E(CDIH)=18.969     E(NOE )=20.370     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1709.324        E(kin)=796.938       temperature=993.897    |
 | Etotal =912.386    grad(E)=104.261    E(BOND)=318.300    E(ANGL)=428.303    |
 | E(IMPR)=105.508    E(VDW )=13.358     E(CDIH)=21.401     E(NOE )=25.517     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1692.673        E(kin)=783.592       temperature=977.253    |
 | Etotal =909.081    grad(E)=102.814    E(BOND)=303.374    E(ANGL)=425.644    |
 | E(IMPR)=119.981    E(VDW )=14.351     E(CDIH)=19.830     E(NOE )=25.901     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1699.822        E(kin)=787.092       temperature=981.618    |
 | Etotal =912.730    grad(E)=103.809    E(BOND)=293.339    E(ANGL)=425.657    |
 | E(IMPR)=131.304    E(VDW )=16.162     E(CDIH)=18.190     E(NOE )=28.077     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1691.469        E(kin)=816.685       temperature=1018.524   |
 | Etotal =874.784    grad(E)=103.135    E(BOND)=303.080    E(ANGL)=412.179    |
 | E(IMPR)=98.218     E(VDW )=17.428     E(CDIH)=21.861     E(NOE )=22.017     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1708.489        E(kin)=778.667       temperature=971.110    |
 | Etotal =929.822    grad(E)=103.244    E(BOND)=302.293    E(ANGL)=426.718    |
 | E(IMPR)=138.215    E(VDW )=19.045     E(CDIH)=30.939     E(NOE )=12.614     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1703.688        E(kin)=816.286       temperature=1018.027   |
 | Etotal =887.402    grad(E)=104.552    E(BOND)=300.329    E(ANGL)=404.843    |
 | E(IMPR)=111.138    E(VDW )=20.976     E(CDIH)=29.276     E(NOE )=20.842     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1716.768        E(kin)=825.824       temperature=1029.922   |
 | Etotal =890.944    grad(E)=101.490    E(BOND)=274.451    E(ANGL)=415.611    |
 | E(IMPR)=122.759    E(VDW )=20.686     E(CDIH)=23.289     E(NOE )=34.148     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1704.201        E(kin)=789.159       temperature=984.195    |
 | Etotal =915.042    grad(E)=104.810    E(BOND)=298.690    E(ANGL)=425.888    |
 | E(IMPR)=108.092    E(VDW )=22.394     E(CDIH)=15.781     E(NOE )=44.196     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1731.578        E(kin)=799.992       temperature=997.706    |
 | Etotal =931.586    grad(E)=101.803    E(BOND)=327.949    E(ANGL)=406.771    |
 | E(IMPR)=117.701    E(VDW )=22.135     E(CDIH)=29.557     E(NOE )=27.473     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1704.075        E(kin)=803.166       temperature=1001.664   |
 | Etotal =900.909    grad(E)=101.221    E(BOND)=261.892    E(ANGL)=456.860    |
 | E(IMPR)=105.079    E(VDW )=21.995     E(CDIH)=28.304     E(NOE )=26.780     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1727.790        E(kin)=803.600       temperature=1002.205   |
 | Etotal =924.190    grad(E)=102.008    E(BOND)=335.155    E(ANGL)=408.063    |
 | E(IMPR)=105.218    E(VDW )=22.878     E(CDIH)=33.025     E(NOE )=19.850     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1749.647        E(kin)=808.123       temperature=1007.846   |
 | Etotal =941.524    grad(E)=104.671    E(BOND)=296.976    E(ANGL)=421.128    |
 | E(IMPR)=139.610    E(VDW )=23.010     E(CDIH)=44.493     E(NOE )=16.307     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1733.334        E(kin)=800.541       temperature=998.390    |
 | Etotal =932.793    grad(E)=102.500    E(BOND)=284.070    E(ANGL)=453.345    |
 | E(IMPR)=109.642    E(VDW )=21.678     E(CDIH)=34.665     E(NOE )=29.393     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1730.641        E(kin)=832.255       temperature=1037.943   |
 | Etotal =898.385    grad(E)=103.229    E(BOND)=285.583    E(ANGL)=421.207    |
 | E(IMPR)=116.993    E(VDW )=19.607     E(CDIH)=30.681     E(NOE )=24.315     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1715.489        E(kin)=842.920       temperature=1051.243   |
 | Etotal =872.569    grad(E)=98.139     E(BOND)=291.906    E(ANGL)=415.633    |
 | E(IMPR)=100.569    E(VDW )=18.343     E(CDIH)=25.784     E(NOE )=20.334     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1706.971        E(kin)=826.050       temperature=1030.204   |
 | Etotal =880.921    grad(E)=99.307     E(BOND)=275.165    E(ANGL)=456.085    |
 | E(IMPR)=73.876     E(VDW )=16.977     E(CDIH)=22.067     E(NOE )=36.753     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1718.709        E(kin)=775.688       temperature=967.395    |
 | Etotal =943.021    grad(E)=104.133    E(BOND)=337.347    E(ANGL)=443.654    |
 | E(IMPR)=92.509     E(VDW )=16.365     E(CDIH)=18.066     E(NOE )=35.079     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1748.098        E(kin)=799.543       temperature=997.146    |
 | Etotal =948.555    grad(E)=104.912    E(BOND)=347.996    E(ANGL)=408.800    |
 | E(IMPR)=117.332    E(VDW )=16.716     E(CDIH)=22.701     E(NOE )=35.010     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1720.041        E(kin)=807.218       temperature=1006.718   |
 | Etotal =912.823    grad(E)=100.166    E(BOND)=301.658    E(ANGL)=435.475    |
 | E(IMPR)=102.365    E(VDW )=17.459     E(CDIH)=23.201     E(NOE )=32.666     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1707.908        E(kin)=827.535       temperature=1032.055   |
 | Etotal =880.374    grad(E)=100.498    E(BOND)=288.201    E(ANGL)=437.636    |
 | E(IMPR)=83.652     E(VDW )=18.921     E(CDIH)=23.482     E(NOE )=28.482     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1714.284        E(kin)=814.563       temperature=1015.878   |
 | Etotal =899.722    grad(E)=101.426    E(BOND)=307.576    E(ANGL)=418.444    |
 | E(IMPR)=106.260    E(VDW )=20.096     E(CDIH)=22.467     E(NOE )=24.877     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1713.496        E(kin)=748.676       temperature=933.707    |
 | Etotal =964.820    grad(E)=102.469    E(BOND)=361.093    E(ANGL)=420.438    |
 | E(IMPR)=98.523     E(VDW )=20.122     E(CDIH)=36.684     E(NOE )=27.961     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1721.246        E(kin)=779.073       temperature=971.617    |
 | Etotal =942.172    grad(E)=102.740    E(BOND)=335.329    E(ANGL)=437.573    |
 | E(IMPR)=101.915    E(VDW )=19.696     E(CDIH)=37.984     E(NOE )=9.675      |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1711.793        E(kin)=819.196       temperature=1021.656   |
 | Etotal =892.597    grad(E)=101.039    E(BOND)=267.259    E(ANGL)=444.078    |
 | E(IMPR)=119.790    E(VDW )=18.567     E(CDIH)=31.846     E(NOE )=11.057     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1722.183        E(kin)=781.953       temperature=975.208    |
 | Etotal =940.230    grad(E)=106.954    E(BOND)=300.160    E(ANGL)=443.421    |
 | E(IMPR)=119.900    E(VDW )=17.985     E(CDIH)=31.060     E(NOE )=27.703     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1689.609        E(kin)=812.392       temperature=1013.171   |
 | Etotal =877.217    grad(E)=100.005    E(BOND)=299.193    E(ANGL)=416.812    |
 | E(IMPR)=92.871     E(VDW )=17.586     E(CDIH)=30.352     E(NOE )=20.404     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1712.078        E(kin)=766.885       temperature=956.416    |
 | Etotal =945.194    grad(E)=103.458    E(BOND)=295.242    E(ANGL)=482.203    |
 | E(IMPR)=93.907     E(VDW )=18.178     E(CDIH)=32.771     E(NOE )=22.894     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1738.980        E(kin)=800.879       temperature=998.812    |
 | Etotal =938.101    grad(E)=102.745    E(BOND)=275.540    E(ANGL)=461.457    |
 | E(IMPR)=117.337    E(VDW )=21.184     E(CDIH)=31.171     E(NOE )=31.411     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1712.103        E(kin)=818.410       temperature=1020.676   |
 | Etotal =893.693    grad(E)=100.351    E(BOND)=277.643    E(ANGL)=423.873    |
 | E(IMPR)=116.896    E(VDW )=22.099     E(CDIH)=26.189     E(NOE )=26.992     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1685.888        E(kin)=845.479       temperature=1054.435   |
 | Etotal =840.409    grad(E)=98.128     E(BOND)=258.128    E(ANGL)=390.887    |
 | E(IMPR)=119.636    E(VDW )=23.265     E(CDIH)=30.347     E(NOE )=18.145     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1703.483        E(kin)=813.022       temperature=1013.956   |
 | Etotal =890.461    grad(E)=100.161    E(BOND)=292.522    E(ANGL)=422.349    |
 | E(IMPR)=110.496    E(VDW )=25.234     E(CDIH)=25.748     E(NOE )=14.112     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1719.123        E(kin)=821.830       temperature=1024.941   |
 | Etotal =897.293    grad(E)=103.464    E(BOND)=303.814    E(ANGL)=412.463    |
 | E(IMPR)=108.055    E(VDW )=28.577     E(CDIH)=27.104     E(NOE )=17.280     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1722.936        E(kin)=864.628       temperature=1078.316   |
 | Etotal =858.308    grad(E)=96.508     E(BOND)=258.566    E(ANGL)=382.831    |
 | E(IMPR)=124.284    E(VDW )=31.424     E(CDIH)=37.852     E(NOE )=23.352     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1769.773        E(kin)=773.855       temperature=965.110    |
 | Etotal =995.918    grad(E)=105.207    E(BOND)=301.663    E(ANGL)=454.005    |
 | E(IMPR)=146.725    E(VDW )=31.837     E(CDIH)=34.319     E(NOE )=27.369     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1764.275        E(kin)=787.232       temperature=981.793    |
 | Etotal =977.043    grad(E)=107.222    E(BOND)=323.215    E(ANGL)=436.179    |
 | E(IMPR)=127.706    E(VDW )=31.620     E(CDIH)=38.331     E(NOE )=19.991     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1715.826        E(kin)=833.032       temperature=1038.912   |
 | Etotal =882.794    grad(E)=95.745     E(BOND)=273.506    E(ANGL)=408.702    |
 | E(IMPR)=119.212    E(VDW )=31.351     E(CDIH)=27.051     E(NOE )=22.972     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1720.940        E(kin)=793.209       temperature=989.247    |
 | Etotal =927.731    grad(E)=105.506    E(BOND)=316.297    E(ANGL)=412.556    |
 | E(IMPR)=129.285    E(VDW )=28.260     E(CDIH)=24.683     E(NOE )=16.650     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1716.419        E(kin)=752.798       temperature=938.848    |
 | Etotal =963.621    grad(E)=104.007    E(BOND)=310.989    E(ANGL)=440.974    |
 | E(IMPR)=132.681    E(VDW )=26.096     E(CDIH)=29.871     E(NOE )=23.009     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1739.022        E(kin)=846.855       temperature=1056.151   |
 | Etotal =892.167    grad(E)=99.671     E(BOND)=286.862    E(ANGL)=418.649    |
 | E(IMPR)=101.927    E(VDW )=25.173     E(CDIH)=36.607     E(NOE )=22.949     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1726.346        E(kin)=860.514       temperature=1073.186   |
 | Etotal =865.832    grad(E)=94.719     E(BOND)=269.892    E(ANGL)=398.574    |
 | E(IMPR)=110.200    E(VDW )=25.066     E(CDIH)=40.172     E(NOE )=21.928     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1722.528        E(kin)=818.240       temperature=1020.464   |
 | Etotal =904.288    grad(E)=100.919    E(BOND)=285.058    E(ANGL)=423.537    |
 | E(IMPR)=116.463    E(VDW )=25.893     E(CDIH)=34.729     E(NOE )=18.609     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1717.333        E(kin)=793.840       temperature=990.033    |
 | Etotal =923.493    grad(E)=97.403     E(BOND)=328.571    E(ANGL)=419.228    |
 | E(IMPR)=98.700     E(VDW )=26.059     E(CDIH)=38.207     E(NOE )=12.728     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1727.877        E(kin)=800.250       temperature=998.028    |
 | Etotal =927.627    grad(E)=99.818     E(BOND)=333.569    E(ANGL)=435.750    |
 | E(IMPR)=79.863     E(VDW )=27.099     E(CDIH)=31.727     E(NOE )=19.620     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1721.520        E(kin)=804.138       temperature=1002.876   |
 | Etotal =917.382    grad(E)=98.196     E(BOND)=344.160    E(ANGL)=394.609    |
 | E(IMPR)=98.651     E(VDW )=25.382     E(CDIH)=33.698     E(NOE )=20.882     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1696.053        E(kin)=816.835       temperature=1018.712   |
 | Etotal =879.218    grad(E)=93.394     E(BOND)=290.827    E(ANGL)=424.327    |
 | E(IMPR)=92.651     E(VDW )=21.864     E(CDIH)=34.149     E(NOE )=15.400     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1726.015        E(kin)=827.586       temperature=1032.120   |
 | Etotal =898.429    grad(E)=97.008     E(BOND)=310.326    E(ANGL)=408.755    |
 | E(IMPR)=105.724    E(VDW )=19.170     E(CDIH)=32.960     E(NOE )=21.494     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1724.656        E(kin)=755.318       temperature=941.991    |
 | Etotal =969.337    grad(E)=105.202    E(BOND)=334.447    E(ANGL)=448.218    |
 | E(IMPR)=109.186    E(VDW )=18.260     E(CDIH)=33.966     E(NOE )=25.260     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1738.106        E(kin)=769.290       temperature=959.415    |
 | Etotal =968.816    grad(E)=102.801    E(BOND)=310.099    E(ANGL)=455.406    |
 | E(IMPR)=130.656    E(VDW )=17.453     E(CDIH)=30.976     E(NOE )=24.224     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1739.920        E(kin)=810.361       temperature=1010.638   |
 | Etotal =929.559    grad(E)=99.711     E(BOND)=280.845    E(ANGL)=445.714    |
 | E(IMPR)=121.393    E(VDW )=17.789     E(CDIH)=31.844     E(NOE )=31.975     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1738.378        E(kin)=770.202       temperature=960.554    |
 | Etotal =968.175    grad(E)=103.584    E(BOND)=317.852    E(ANGL)=458.944    |
 | E(IMPR)=122.130    E(VDW )=18.406     E(CDIH)=32.179     E(NOE )=18.664     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1713.423        E(kin)=799.591       temperature=997.206    |
 | Etotal =913.832    grad(E)=102.903    E(BOND)=326.818    E(ANGL)=376.083    |
 | E(IMPR)=143.911    E(VDW )=20.496     E(CDIH)=27.654     E(NOE )=18.869     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1700.853        E(kin)=800.379       temperature=998.189    |
 | Etotal =900.474    grad(E)=100.170    E(BOND)=292.040    E(ANGL)=433.296    |
 | E(IMPR)=114.105    E(VDW )=19.732     E(CDIH)=22.691     E(NOE )=18.610     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1677.817        E(kin)=800.121       temperature=997.866    |
 | Etotal =877.696    grad(E)=94.721     E(BOND)=281.078    E(ANGL)=415.807    |
 | E(IMPR)=119.561    E(VDW )=21.774     E(CDIH)=20.467     E(NOE )=19.009     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1681.509        E(kin)=780.962       temperature=973.973    |
 | Etotal =900.546    grad(E)=97.923     E(BOND)=286.077    E(ANGL)=420.222    |
 | E(IMPR)=139.396    E(VDW )=22.093     E(CDIH)=17.093     E(NOE )=15.664     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1713.479        E(kin)=810.155       temperature=1010.381   |
 | Etotal =903.323    grad(E)=96.667     E(BOND)=316.311    E(ANGL)=379.368    |
 | E(IMPR)=137.030    E(VDW )=22.970     E(CDIH)=21.850     E(NOE )=25.795     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1704.409        E(kin)=837.226       temperature=1044.142   |
 | Etotal =867.183    grad(E)=96.994     E(BOND)=298.517    E(ANGL)=427.145    |
 | E(IMPR)=84.961     E(VDW )=21.208     E(CDIH)=21.033     E(NOE )=14.319     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1674.998        E(kin)=841.606       temperature=1049.605   |
 | Etotal =833.392    grad(E)=95.954     E(BOND)=268.269    E(ANGL)=397.404    |
 | E(IMPR)=107.733    E(VDW )=19.534     E(CDIH)=20.840     E(NOE )=19.613     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1688.921        E(kin)=823.089       temperature=1026.511   |
 | Etotal =865.832    grad(E)=94.850     E(BOND)=286.409    E(ANGL)=415.001    |
 | E(IMPR)=96.213     E(VDW )=18.604     E(CDIH)=25.310     E(NOE )=24.295     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1707.029        E(kin)=744.105       temperature=928.007    |
 | Etotal =962.924    grad(E)=102.739    E(BOND)=326.921    E(ANGL)=452.524    |
 | E(IMPR)=110.595    E(VDW )=18.707     E(CDIH)=28.531     E(NOE )=25.645     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1720.695        E(kin)=779.274       temperature=971.867    |
 | Etotal =941.422    grad(E)=100.813    E(BOND)=264.324    E(ANGL)=483.624    |
 | E(IMPR)=114.731    E(VDW )=20.115     E(CDIH)=27.582     E(NOE )=31.045     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1718.500        E(kin)=793.066       temperature=989.068    |
 | Etotal =925.434    grad(E)=99.241     E(BOND)=295.995    E(ANGL)=452.135    |
 | E(IMPR)=93.574     E(VDW )=20.890     E(CDIH)=29.786     E(NOE )=33.054     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1678.198        E(kin)=826.586       temperature=1030.873   |
 | Etotal =851.612    grad(E)=93.841     E(BOND)=288.159    E(ANGL)=395.108    |
 | E(IMPR)=104.526    E(VDW )=20.836     E(CDIH)=23.854     E(NOE )=19.129     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2619.106        E(kin)=781.353       temperature=974.460    |
 | Etotal =1837.753   grad(E)=115.170    E(BOND)=337.489    E(ANGL)=414.583    |
 | E(IMPR)=100.430    E(VDW )=14.969     E(CDIH)=944.485    E(NOE )=25.796     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1548.465        E(kin)=747.954       temperature=932.807    |
 | Etotal =800.511    grad(E)=85.270     E(BOND)=209.192    E(ANGL)=386.094    |
 | E(IMPR)=93.249     E(VDW )=10.041     E(CDIH)=29.422     E(NOE )=72.512     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.981902     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1551.773        E(kin)=747.954       temperature=932.807    |
 | Etotal =803.818    grad(E)=85.270     E(BOND)=209.192    E(ANGL)=386.094    |
 | E(IMPR)=93.249     E(VDW )=13.348     E(CDIH)=29.422     E(NOE )=72.512     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1528.387        E(kin)=706.525       temperature=881.139    |
 | Etotal =821.862    grad(E)=85.328     E(BOND)=218.435    E(ANGL)=400.595    |
 | E(IMPR)=99.770     E(VDW )=9.598      E(CDIH)=22.418     E(NOE )=71.046     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.979043     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1531.342        E(kin)=706.525       temperature=881.139    |
 | Etotal =824.818    grad(E)=85.329     E(BOND)=218.435    E(ANGL)=400.595    |
 | E(IMPR)=99.770     E(VDW )=12.553     E(CDIH)=22.418     E(NOE )=71.046     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1435.440        E(kin)=672.346       temperature=838.512    |
 | Etotal =763.095    grad(E)=81.809     E(BOND)=257.778    E(ANGL)=317.500    |
 | E(IMPR)=92.242     E(VDW )=20.557     E(CDIH)=34.021     E(NOE )=40.996     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986485     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1442.391        E(kin)=672.346       temperature=838.512    |
 | Etotal =770.045    grad(E)=81.815     E(BOND)=257.778    E(ANGL)=317.500    |
 | E(IMPR)=92.242     E(VDW )=27.507     E(CDIH)=34.021     E(NOE )=40.996     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1344.370        E(kin)=656.502       temperature=818.753    |
 | Etotal =687.869    grad(E)=77.736     E(BOND)=203.028    E(ANGL)=318.160    |
 | E(IMPR)=70.843     E(VDW )=21.652     E(CDIH)=28.070     E(NOE )=46.116     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02344     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1351.360        E(kin)=656.502       temperature=818.753    |
 | Etotal =694.858    grad(E)=77.741     E(BOND)=203.028    E(ANGL)=318.160    |
 | E(IMPR)=70.843     E(VDW )=28.642     E(CDIH)=28.070     E(NOE )=46.116     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1286.055        E(kin)=620.053       temperature=773.295    |
 | Etotal =666.002    grad(E)=78.321     E(BOND)=173.926    E(ANGL)=308.900    |
 | E(IMPR)=81.010     E(VDW )=18.305     E(CDIH)=32.469     E(NOE )=51.393     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03106     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1291.292        E(kin)=620.053       temperature=773.295    |
 | Etotal =671.239    grad(E)=78.327     E(BOND)=173.926    E(ANGL)=308.900    |
 | E(IMPR)=81.010     E(VDW )=23.542     E(CDIH)=32.469     E(NOE )=51.393     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1200.229        E(kin)=591.245       temperature=737.368    |
 | Etotal =608.984    grad(E)=72.264     E(BOND)=199.056    E(ANGL)=275.622    |
 | E(IMPR)=58.632     E(VDW )=19.694     E(CDIH)=19.123     E(NOE )=36.858     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05338     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1205.745        E(kin)=591.245       temperature=737.368    |
 | Etotal =614.500    grad(E)=72.260     E(BOND)=199.056    E(ANGL)=275.622    |
 | E(IMPR)=58.632     E(VDW )=25.209     E(CDIH)=19.123     E(NOE )=36.858     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1151.069        E(kin)=498.272       temperature=621.417    |
 | Etotal =652.797    grad(E)=79.377     E(BOND)=198.620    E(ANGL)=269.339    |
 | E(IMPR)=82.285     E(VDW )=24.249     E(CDIH)=37.194     E(NOE )=41.110     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.956027     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1157.719        E(kin)=498.272       temperature=621.417    |
 | Etotal =659.447    grad(E)=79.391     E(BOND)=198.620    E(ANGL)=269.339    |
 | E(IMPR)=82.285     E(VDW )=30.899     E(CDIH)=37.194     E(NOE )=41.110     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1083.419        E(kin)=521.340       temperature=650.187    |
 | Etotal =562.078    grad(E)=71.706     E(BOND)=161.937    E(ANGL)=235.810    |
 | E(IMPR)=69.430     E(VDW )=21.080     E(CDIH)=19.100     E(NOE )=54.721     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.08364     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1088.329        E(kin)=521.340       temperature=650.187    |
 | Etotal =566.988    grad(E)=71.703     E(BOND)=161.937    E(ANGL)=235.810    |
 | E(IMPR)=69.430     E(VDW )=25.990     E(CDIH)=19.100     E(NOE )=54.721     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1014.980        E(kin)=433.515       temperature=540.656    |
 | Etotal =581.465    grad(E)=77.212     E(BOND)=165.738    E(ANGL)=238.060    |
 | E(IMPR)=86.278     E(VDW )=26.218     E(CDIH)=16.344     E(NOE )=48.828     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983011     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1021.117        E(kin)=433.515       temperature=540.656    |
 | Etotal =587.602    grad(E)=77.224     E(BOND)=165.738    E(ANGL)=238.060    |
 | E(IMPR)=86.278     E(VDW )=32.355     E(CDIH)=16.344     E(NOE )=48.828     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=936.006         E(kin)=430.094       temperature=536.389    |
 | Etotal =505.912    grad(E)=70.672     E(BOND)=120.401    E(ANGL)=220.739    |
 | E(IMPR)=62.895     E(VDW )=27.693     E(CDIH)=17.673     E(NOE )=56.512     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.07278     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=941.894         E(kin)=430.094       temperature=536.389    |
 | Etotal =511.800    grad(E)=70.692     E(BOND)=120.401    E(ANGL)=220.739    |
 | E(IMPR)=62.895     E(VDW )=33.581     E(CDIH)=17.673     E(NOE )=56.512     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=842.333         E(kin)=365.512       temperature=455.846    |
 | Etotal =476.821    grad(E)=63.882     E(BOND)=125.563    E(ANGL)=197.578    |
 | E(IMPR)=60.392     E(VDW )=29.149     E(CDIH)=22.502     E(NOE )=41.637     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01299     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=848.312         E(kin)=365.512       temperature=455.846    |
 | Etotal =482.800    grad(E)=63.918     E(BOND)=125.563    E(ANGL)=197.578    |
 | E(IMPR)=60.392     E(VDW )=35.128     E(CDIH)=22.502     E(NOE )=41.637     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=765.138         E(kin)=346.700       temperature=432.385    |
 | Etotal =418.438    grad(E)=57.805     E(BOND)=105.117    E(ANGL)=177.262    |
 | E(IMPR)=34.676     E(VDW )=30.671     E(CDIH)=10.705     E(NOE )=60.007     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.08096     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=771.399         E(kin)=346.700       temperature=432.385    |
 | Etotal =424.699    grad(E)=57.860     E(BOND)=105.117    E(ANGL)=177.262    |
 | E(IMPR)=34.676     E(VDW )=36.933     E(CDIH)=10.705     E(NOE )=60.007     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=677.214         E(kin)=286.372       temperature=357.147    |
 | Etotal =390.842    grad(E)=56.172     E(BOND)=96.892     E(ANGL)=173.534    |
 | E(IMPR)=36.782     E(VDW )=16.805     E(CDIH)=18.560     E(NOE )=48.270     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02042     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=678.860         E(kin)=286.372       temperature=357.147    |
 | Etotal =392.488    grad(E)=56.205     E(BOND)=96.892     E(ANGL)=173.534    |
 | E(IMPR)=36.782     E(VDW )=18.450     E(CDIH)=18.560     E(NOE )=48.270     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=597.859         E(kin)=230.801       temperature=287.842    |
 | Etotal =367.058    grad(E)=53.592     E(BOND)=93.885     E(ANGL)=155.370    |
 | E(IMPR)=36.876     E(VDW )=15.721     E(CDIH)=12.398     E(NOE )=52.809     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.959472     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=599.038         E(kin)=230.801       temperature=287.842    |
 | Etotal =368.237    grad(E)=53.614     E(BOND)=93.885     E(ANGL)=155.370    |
 | E(IMPR)=36.876     E(VDW )=16.900     E(CDIH)=12.398     E(NOE )=52.809     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=515.453         E(kin)=193.667       temperature=241.531    |
 | Etotal =321.786    grad(E)=51.175     E(BOND)=90.592     E(ANGL)=122.020    |
 | E(IMPR)=26.174     E(VDW )=14.136     E(CDIH)=16.707     E(NOE )=52.157     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.966122     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=516.943         E(kin)=193.667       temperature=241.531    |
 | Etotal =323.276    grad(E)=51.163     E(BOND)=90.592     E(ANGL)=122.020    |
 | E(IMPR)=26.174     E(VDW )=15.626     E(CDIH)=16.707     E(NOE )=52.157     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=437.353         E(kin)=160.094       temperature=199.660    |
 | Etotal =277.259    grad(E)=45.083     E(BOND)=61.755     E(ANGL)=103.605    |
 | E(IMPR)=25.857     E(VDW )=9.475      E(CDIH)=11.395     E(NOE )=65.172     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.998299     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=436.469         E(kin)=160.094       temperature=199.660    |
 | Etotal =276.375    grad(E)=45.073     E(BOND)=61.755     E(ANGL)=103.605    |
 | E(IMPR)=25.857     E(VDW )=8.591      E(CDIH)=11.395     E(NOE )=65.172     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=346.257         E(kin)=118.449       temperature=147.723    |
 | Etotal =227.808    grad(E)=40.845     E(BOND)=50.259     E(ANGL)=72.953     |
 | E(IMPR)=25.247     E(VDW )=5.855      E(CDIH)=11.683     E(NOE )=61.812     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.984819     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=344.943         E(kin)=118.449       temperature=147.723    |
 | Etotal =226.494    grad(E)=40.847     E(BOND)=50.259     E(ANGL)=72.953     |
 | E(IMPR)=25.247     E(VDW )=4.541      E(CDIH)=11.683     E(NOE )=61.812     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=260.121         E(kin)=80.641        temperature=100.571    |
 | Etotal =179.480    grad(E)=31.861     E(BOND)=34.095     E(ANGL)=59.356     |
 | E(IMPR)=13.247     E(VDW )=3.636      E(CDIH)=11.155     E(NOE )=57.990     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00571     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =129.360    grad(E)=3.380      E(BOND)=5.377      E(ANGL)=22.592     |
 | E(IMPR)=4.030      E(VDW )=26.882     E(CDIH)=10.618     E(NOE )=59.861     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.038    grad(E)=2.307      E(BOND)=4.486      E(ANGL)=22.076     |
 | E(IMPR)=3.248      E(VDW )=22.462     E(CDIH)=9.202      E(NOE )=62.564     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.271    grad(E)=1.520      E(BOND)=4.238      E(ANGL)=21.745     |
 | E(IMPR)=3.076      E(VDW )=20.691     E(CDIH)=8.791      E(NOE )=62.730     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.131    grad(E)=1.801      E(BOND)=3.610      E(ANGL)=21.921     |
 | E(IMPR)=2.954      E(VDW )=18.815     E(CDIH)=8.822      E(NOE )=63.009     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.427    grad(E)=1.376      E(BOND)=3.405      E(ANGL)=20.650     |
 | E(IMPR)=3.079      E(VDW )=18.472     E(CDIH)=9.026      E(NOE )=62.795     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.384    grad(E)=1.071      E(BOND)=3.802      E(ANGL)=20.828     |
 | E(IMPR)=3.106      E(VDW )=17.831     E(CDIH)=8.842      E(NOE )=61.975     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0001 -----------------------
 | Etotal =115.594    grad(E)=1.050      E(BOND)=3.683      E(ANGL)=20.734     |
 | E(IMPR)=2.957      E(VDW )=17.075     E(CDIH)=8.781      E(NOE )=62.364     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.858    grad(E)=0.916      E(BOND)=3.561      E(ANGL)=20.725     |
 | E(IMPR)=3.062      E(VDW )=16.340     E(CDIH)=9.030      E(NOE )=62.139     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.025    grad(E)=0.864      E(BOND)=3.353      E(ANGL)=20.631     |
 | E(IMPR)=2.969      E(VDW )=15.959     E(CDIH)=9.864      E(NOE )=61.249     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.431    grad(E)=0.698      E(BOND)=3.409      E(ANGL)=19.972     |
 | E(IMPR)=2.840      E(VDW )=16.339     E(CDIH)=9.825      E(NOE )=61.046     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.097    grad(E)=0.536      E(BOND)=3.371      E(ANGL)=19.526     |
 | E(IMPR)=2.780      E(VDW )=16.473     E(CDIH)=9.381      E(NOE )=61.567     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.825    grad(E)=0.412      E(BOND)=3.354      E(ANGL)=19.646     |
 | E(IMPR)=2.756      E(VDW )=16.228     E(CDIH)=9.363      E(NOE )=61.477     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.639    grad(E)=0.450      E(BOND)=3.362      E(ANGL)=19.510     |
 | E(IMPR)=2.761      E(VDW )=16.412     E(CDIH)=9.377      E(NOE )=61.217     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.520    grad(E)=0.232      E(BOND)=3.330      E(ANGL)=19.574     |
 | E(IMPR)=2.747      E(VDW )=16.182     E(CDIH)=9.280      E(NOE )=61.408     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.456    grad(E)=0.305      E(BOND)=3.324      E(ANGL)=19.571     |
 | E(IMPR)=2.753      E(VDW )=16.048     E(CDIH)=9.392      E(NOE )=61.369     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.367    grad(E)=0.322      E(BOND)=3.341      E(ANGL)=19.606     |
 | E(IMPR)=2.796      E(VDW )=15.888     E(CDIH)=9.356      E(NOE )=61.380     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.289    grad(E)=0.326      E(BOND)=3.394      E(ANGL)=19.725     |
 | E(IMPR)=2.820      E(VDW )=15.772     E(CDIH)=9.465      E(NOE )=61.114     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.141    grad(E)=0.436      E(BOND)=3.505      E(ANGL)=19.802     |
 | E(IMPR)=2.941      E(VDW )=15.553     E(CDIH)=9.686      E(NOE )=60.654     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.871    grad(E)=0.595      E(BOND)=3.334      E(ANGL)=19.680     |
 | E(IMPR)=3.030      E(VDW )=15.400     E(CDIH)=9.748      E(NOE )=60.679     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.604    grad(E)=0.557      E(BOND)=3.345      E(ANGL)=19.645     |
 | E(IMPR)=2.993      E(VDW )=14.984     E(CDIH)=9.558      E(NOE )=61.079     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.364    grad(E)=0.494      E(BOND)=3.320      E(ANGL)=19.549     |
 | E(IMPR)=3.021      E(VDW )=15.046     E(CDIH)=9.487      E(NOE )=60.940     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.135    grad(E)=0.681      E(BOND)=3.429      E(ANGL)=19.455     |
 | E(IMPR)=2.964      E(VDW )=14.842     E(CDIH)=9.623      E(NOE )=60.821     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.806    grad(E)=0.629      E(BOND)=3.410      E(ANGL)=19.282     |
 | E(IMPR)=2.987      E(VDW )=14.915     E(CDIH)=9.600      E(NOE )=60.614     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.464    grad(E)=0.419      E(BOND)=3.331      E(ANGL)=19.042     |
 | E(IMPR)=2.887      E(VDW )=14.859     E(CDIH)=9.788      E(NOE )=60.557     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.247    grad(E)=0.494      E(BOND)=3.320      E(ANGL)=18.946     |
 | E(IMPR)=2.943      E(VDW )=14.896     E(CDIH)=9.903      E(NOE )=60.238     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.061    grad(E)=0.456      E(BOND)=3.241      E(ANGL)=19.003     |
 | E(IMPR)=2.957      E(VDW )=14.670     E(CDIH)=9.995      E(NOE )=60.196     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.927    grad(E)=0.339      E(BOND)=3.266      E(ANGL)=19.094     |
 | E(IMPR)=2.896      E(VDW )=14.429     E(CDIH)=9.930      E(NOE )=60.311     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.847    grad(E)=0.279      E(BOND)=3.281      E(ANGL)=19.260     |
 | E(IMPR)=2.935      E(VDW )=14.290     E(CDIH)=9.851      E(NOE )=60.230     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.803    grad(E)=0.227      E(BOND)=3.290      E(ANGL)=19.323     |
 | E(IMPR)=2.959      E(VDW )=14.261     E(CDIH)=9.829      E(NOE )=60.141     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.773    grad(E)=0.149      E(BOND)=3.232      E(ANGL)=19.293     |
 | E(IMPR)=2.971      E(VDW )=14.218     E(CDIH)=9.797      E(NOE )=60.262     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.740    grad(E)=0.191      E(BOND)=3.247      E(ANGL)=19.304     |
 | E(IMPR)=2.949      E(VDW )=14.226     E(CDIH)=9.705      E(NOE )=60.308     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.692    grad(E)=0.177      E(BOND)=3.206      E(ANGL)=19.134     |
 | E(IMPR)=2.926      E(VDW )=14.281     E(CDIH)=9.591      E(NOE )=60.555     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.627    grad(E)=0.281      E(BOND)=3.183      E(ANGL)=19.092     |
 | E(IMPR)=2.902      E(VDW )=14.165     E(CDIH)=9.524      E(NOE )=60.761     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.543    grad(E)=0.368      E(BOND)=3.203      E(ANGL)=19.003     |
 | E(IMPR)=2.909      E(VDW )=14.241     E(CDIH)=9.576      E(NOE )=60.612     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.445    grad(E)=0.301      E(BOND)=3.252      E(ANGL)=19.094     |
 | E(IMPR)=2.859      E(VDW )=14.038     E(CDIH)=9.603      E(NOE )=60.599     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.370    grad(E)=0.310      E(BOND)=3.230      E(ANGL)=19.189     |
 | E(IMPR)=2.838      E(VDW )=13.932     E(CDIH)=9.563      E(NOE )=60.618     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.292    grad(E)=0.333      E(BOND)=3.233      E(ANGL)=19.264     |
 | E(IMPR)=2.840      E(VDW )=13.820     E(CDIH)=9.666      E(NOE )=60.470     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.189    grad(E)=0.332      E(BOND)=3.212      E(ANGL)=19.291     |
 | E(IMPR)=2.925      E(VDW )=13.793     E(CDIH)=9.815      E(NOE )=60.153     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.124    grad(E)=0.271      E(BOND)=3.229      E(ANGL)=19.335     |
 | E(IMPR)=2.939      E(VDW )=13.727     E(CDIH)=9.823      E(NOE )=60.071     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.061    grad(E)=0.229      E(BOND)=3.191      E(ANGL)=19.378     |
 | E(IMPR)=2.928      E(VDW )=13.654     E(CDIH)=9.825      E(NOE )=60.085     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.166 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.166  E(NOE)=  45.807

 NOEPRI: RMS diff. =   0.088,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.088,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.880996E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.295  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.770
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.448  Energy=    0.032 C=    1.000 Equil=  -31.762 Delta=  -10.314
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.592
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.59223     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.003
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.342524E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.506
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.506463     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.367
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.366675     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_5.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_5.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  372585568.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.06317      0.03305     -0.05508
         ang. mom. [amu A/ps]  :  -4381.49947  44644.72747 -28506.26220
         kin. ener. [Kcal/mol] :      0.26091
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1597.209        E(kin)=817.681       temperature=1019.766   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2054.532        E(kin)=808.862       temperature=1008.769   |
 | Etotal =1245.670   grad(E)=65.028     E(BOND)=246.748    E(ANGL)=386.547    |
 | E(IMPR)=108.920    E(VDW )=12.182     E(CDIH)=156.871    E(NOE )=334.402    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1934.715        E(kin)=861.388       temperature=1074.275   |
 | Etotal =1073.327   grad(E)=57.241     E(BOND)=210.529    E(ANGL)=335.774    |
 | E(IMPR)=107.442    E(VDW )=12.620     E(CDIH)=110.135    E(NOE )=296.826    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1867.691        E(kin)=836.059       temperature=1042.686   |
 | Etotal =1031.632   grad(E)=59.952     E(BOND)=232.994    E(ANGL)=387.480    |
 | E(IMPR)=87.786     E(VDW )=13.258     E(CDIH)=86.405     E(NOE )=223.709    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1792.274        E(kin)=811.648       temperature=1012.242   |
 | Etotal =980.626    grad(E)=59.653     E(BOND)=210.066    E(ANGL)=337.968    |
 | E(IMPR)=139.287    E(VDW )=15.577     E(CDIH)=74.255     E(NOE )=203.474    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1752.317        E(kin)=823.115       temperature=1026.544   |
 | Etotal =929.202    grad(E)=58.789     E(BOND)=211.473    E(ANGL)=345.001    |
 | E(IMPR)=81.060     E(VDW )=14.816     E(CDIH)=81.234     E(NOE )=195.617    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1717.999        E(kin)=793.866       temperature=990.066    |
 | Etotal =924.133    grad(E)=60.122     E(BOND)=219.575    E(ANGL)=357.385    |
 | E(IMPR)=73.821     E(VDW )=17.820     E(CDIH)=99.816     E(NOE )=155.715    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1717.233        E(kin)=815.937       temperature=1017.592   |
 | Etotal =901.296    grad(E)=59.969     E(BOND)=213.623    E(ANGL)=336.272    |
 | E(IMPR)=77.028     E(VDW )=18.623     E(CDIH)=92.808     E(NOE )=162.942    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1695.359        E(kin)=794.679       temperature=991.079    |
 | Etotal =900.680    grad(E)=57.565     E(BOND)=214.290    E(ANGL)=350.625    |
 | E(IMPR)=72.573     E(VDW )=18.424     E(CDIH)=89.197     E(NOE )=155.572    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1706.504        E(kin)=795.481       temperature=992.079    |
 | Etotal =911.023    grad(E)=58.245     E(BOND)=189.101    E(ANGL)=414.181    |
 | E(IMPR)=63.225     E(VDW )=20.557     E(CDIH)=84.622     E(NOE )=139.336    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1688.392        E(kin)=807.291       temperature=1006.809   |
 | Etotal =881.101    grad(E)=57.305     E(BOND)=206.770    E(ANGL)=352.297    |
 | E(IMPR)=76.368     E(VDW )=20.853     E(CDIH)=112.781    E(NOE )=112.031    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1602.684        E(kin)=810.251       temperature=1010.501   |
 | Etotal =792.433    grad(E)=56.685     E(BOND)=185.584    E(ANGL)=337.440    |
 | E(IMPR)=100.398    E(VDW )=22.376     E(CDIH)=52.529     E(NOE )=94.105     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1591.924        E(kin)=762.835       temperature=951.365    |
 | Etotal =829.090    grad(E)=55.663     E(BOND)=183.453    E(ANGL)=417.637    |
 | E(IMPR)=103.947    E(VDW )=21.011     E(CDIH)=50.312     E(NOE )=52.730     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1559.340        E(kin)=792.115       temperature=987.882    |
 | Etotal =767.225    grad(E)=56.891     E(BOND)=211.637    E(ANGL)=328.179    |
 | E(IMPR)=90.600     E(VDW )=20.437     E(CDIH)=62.619     E(NOE )=53.753     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1539.689        E(kin)=816.166       temperature=1017.877   |
 | Etotal =723.523    grad(E)=55.083     E(BOND)=201.070    E(ANGL)=317.147    |
 | E(IMPR)=82.747     E(VDW )=16.182     E(CDIH)=51.296     E(NOE )=55.081     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1506.509        E(kin)=838.043       temperature=1045.161   |
 | Etotal =668.466    grad(E)=52.218     E(BOND)=165.026    E(ANGL)=315.763    |
 | E(IMPR)=88.896     E(VDW )=17.201     E(CDIH)=49.547     E(NOE )=32.033     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1514.126        E(kin)=771.820       temperature=962.572    |
 | Etotal =742.306    grad(E)=55.975     E(BOND)=207.488    E(ANGL)=325.461    |
 | E(IMPR)=79.738     E(VDW )=24.612     E(CDIH)=55.724     E(NOE )=49.283     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1546.859        E(kin)=778.299       temperature=970.651    |
 | Etotal =768.560    grad(E)=56.833     E(BOND)=194.396    E(ANGL)=361.886    |
 | E(IMPR)=87.348     E(VDW )=27.182     E(CDIH)=45.182     E(NOE )=52.567     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1582.827        E(kin)=826.733       temperature=1031.055   |
 | Etotal =756.094    grad(E)=53.585     E(BOND)=176.349    E(ANGL)=348.012    |
 | E(IMPR)=117.233    E(VDW )=27.035     E(CDIH)=44.535     E(NOE )=42.930     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1609.829        E(kin)=787.795       temperature=982.494    |
 | Etotal =822.034    grad(E)=56.847     E(BOND)=231.843    E(ANGL)=373.622    |
 | E(IMPR)=90.564     E(VDW )=22.496     E(CDIH)=61.618     E(NOE )=41.892     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1554.413        E(kin)=817.325       temperature=1019.323   |
 | Etotal =737.088    grad(E)=54.869     E(BOND)=191.234    E(ANGL)=346.007    |
 | E(IMPR)=105.522    E(VDW )=22.824     E(CDIH)=46.690     E(NOE )=24.811     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1551.659        E(kin)=843.001       temperature=1051.344   |
 | Etotal =708.658    grad(E)=53.415     E(BOND)=193.109    E(ANGL)=321.019    |
 | E(IMPR)=84.367     E(VDW )=22.157     E(CDIH)=74.667     E(NOE )=13.339     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1512.044        E(kin)=783.607       temperature=977.271    |
 | Etotal =728.437    grad(E)=57.031     E(BOND)=193.952    E(ANGL)=331.956    |
 | E(IMPR)=88.779     E(VDW )=20.492     E(CDIH)=72.722     E(NOE )=20.537     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1482.813        E(kin)=782.944       temperature=976.444    |
 | Etotal =699.869    grad(E)=53.852     E(BOND)=178.926    E(ANGL)=337.083    |
 | E(IMPR)=84.995     E(VDW )=22.070     E(CDIH)=60.780     E(NOE )=16.015     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1534.535        E(kin)=790.211       temperature=985.507    |
 | Etotal =744.325    grad(E)=56.094     E(BOND)=233.180    E(ANGL)=333.560    |
 | E(IMPR)=61.117     E(VDW )=22.644     E(CDIH)=52.913     E(NOE )=40.911     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1566.926        E(kin)=782.898       temperature=976.387    |
 | Etotal =784.028    grad(E)=58.236     E(BOND)=213.125    E(ANGL)=352.943    |
 | E(IMPR)=70.774     E(VDW )=23.262     E(CDIH)=61.059     E(NOE )=62.864     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1559.843        E(kin)=826.969       temperature=1031.351   |
 | Etotal =732.874    grad(E)=54.550     E(BOND)=183.094    E(ANGL)=338.831    |
 | E(IMPR)=80.475     E(VDW )=24.320     E(CDIH)=61.556     E(NOE )=44.598     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1560.819        E(kin)=791.747       temperature=987.423    |
 | Etotal =769.072    grad(E)=55.623     E(BOND)=210.343    E(ANGL)=356.579    |
 | E(IMPR)=75.584     E(VDW )=27.492     E(CDIH)=68.262     E(NOE )=30.813     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1563.018        E(kin)=804.359       temperature=1003.152   |
 | Etotal =758.659    grad(E)=57.292     E(BOND)=194.929    E(ANGL)=344.464    |
 | E(IMPR)=85.784     E(VDW )=31.221     E(CDIH)=69.043     E(NOE )=33.218     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1583.026        E(kin)=768.535       temperature=958.475    |
 | Etotal =814.491    grad(E)=60.789     E(BOND)=218.532    E(ANGL)=367.434    |
 | E(IMPR)=95.781     E(VDW )=39.051     E(CDIH)=62.388     E(NOE )=31.306     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1637.781        E(kin)=780.847       temperature=973.829    |
 | Etotal =856.934    grad(E)=61.376     E(BOND)=242.080    E(ANGL)=377.999    |
 | E(IMPR)=95.022     E(VDW )=43.014     E(CDIH)=60.539     E(NOE )=38.280     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1620.520        E(kin)=834.005       temperature=1040.125   |
 | Etotal =786.515    grad(E)=56.850     E(BOND)=189.245    E(ANGL)=365.589    |
 | E(IMPR)=78.035     E(VDW )=43.911     E(CDIH)=67.924     E(NOE )=41.811     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1674.861        E(kin)=765.991       temperature=955.301    |
 | Etotal =908.870    grad(E)=61.729     E(BOND)=236.922    E(ANGL)=417.871    |
 | E(IMPR)=102.045    E(VDW )=47.497     E(CDIH)=80.430     E(NOE )=24.105     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1651.107        E(kin)=802.827       temperature=1001.241   |
 | Etotal =848.281    grad(E)=62.329     E(BOND)=262.243    E(ANGL)=349.219    |
 | E(IMPR)=81.702     E(VDW )=47.922     E(CDIH)=87.662     E(NOE )=19.534     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1600.248        E(kin)=818.038       temperature=1020.212   |
 | Etotal =782.210    grad(E)=60.188     E(BOND)=246.718    E(ANGL)=320.344    |
 | E(IMPR)=55.361     E(VDW )=46.488     E(CDIH)=87.970     E(NOE )=25.328     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1603.413        E(kin)=802.925       temperature=1001.364   |
 | Etotal =800.488    grad(E)=59.125     E(BOND)=240.278    E(ANGL)=334.513    |
 | E(IMPR)=88.710     E(VDW )=44.250     E(CDIH)=76.167     E(NOE )=16.571     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1641.717        E(kin)=817.845       temperature=1019.972   |
 | Etotal =823.872    grad(E)=59.429     E(BOND)=223.598    E(ANGL)=366.271    |
 | E(IMPR)=85.212     E(VDW )=40.343     E(CDIH)=79.373     E(NOE )=29.074     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1622.684        E(kin)=768.231       temperature=958.095    |
 | Etotal =854.453    grad(E)=65.673     E(BOND)=242.267    E(ANGL)=371.717    |
 | E(IMPR)=105.592    E(VDW )=38.592     E(CDIH)=68.548     E(NOE )=27.737     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1599.552        E(kin)=802.014       temperature=1000.227   |
 | Etotal =797.538    grad(E)=61.812     E(BOND)=248.555    E(ANGL)=353.281    |
 | E(IMPR)=76.880     E(VDW )=37.640     E(CDIH)=59.348     E(NOE )=21.835     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1600.602        E(kin)=776.281       temperature=968.135    |
 | Etotal =824.321    grad(E)=60.718     E(BOND)=239.452    E(ANGL)=394.644    |
 | E(IMPR)=64.415     E(VDW )=40.133     E(CDIH)=56.952     E(NOE )=28.725     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1589.557        E(kin)=797.827       temperature=995.006    |
 | Etotal =791.730    grad(E)=60.423     E(BOND)=257.460    E(ANGL)=326.724    |
 | E(IMPR)=72.535     E(VDW )=41.347     E(CDIH)=60.638     E(NOE )=33.026     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1598.788        E(kin)=802.183       temperature=1000.439   |
 | Etotal =796.604    grad(E)=58.732     E(BOND)=240.461    E(ANGL)=373.202    |
 | E(IMPR)=62.755     E(VDW )=39.632     E(CDIH)=52.054     E(NOE )=28.501     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1617.184        E(kin)=847.311       temperature=1056.720   |
 | Etotal =769.872    grad(E)=59.222     E(BOND)=233.531    E(ANGL)=342.819    |
 | E(IMPR)=81.152     E(VDW )=43.460     E(CDIH)=39.124     E(NOE )=29.786     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1580.540        E(kin)=790.114       temperature=985.387    |
 | Etotal =790.426    grad(E)=59.187     E(BOND)=218.782    E(ANGL)=384.012    |
 | E(IMPR)=79.452     E(VDW )=43.160     E(CDIH)=43.874     E(NOE )=21.146     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1609.561        E(kin)=762.097       temperature=950.445    |
 | Etotal =847.464    grad(E)=62.160     E(BOND)=243.960    E(ANGL)=358.017    |
 | E(IMPR)=118.003    E(VDW )=39.459     E(CDIH)=59.823     E(NOE )=28.201     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1596.058        E(kin)=809.357       temperature=1009.385   |
 | Etotal =786.702    grad(E)=56.972     E(BOND)=218.414    E(ANGL)=360.288    |
 | E(IMPR)=93.687     E(VDW )=33.629     E(CDIH)=50.934     E(NOE )=29.749     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1660.383        E(kin)=810.832       temperature=1011.225   |
 | Etotal =849.550    grad(E)=60.136     E(BOND)=226.742    E(ANGL)=402.787    |
 | E(IMPR)=113.275    E(VDW )=29.034     E(CDIH)=46.938     E(NOE )=30.775     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1616.881        E(kin)=813.409       temperature=1014.439   |
 | Etotal =803.473    grad(E)=60.573     E(BOND)=245.722    E(ANGL)=357.859    |
 | E(IMPR)=85.348     E(VDW )=27.436     E(CDIH)=55.805     E(NOE )=31.302     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1614.163        E(kin)=789.037       temperature=984.043    |
 | Etotal =825.126    grad(E)=60.829     E(BOND)=242.285    E(ANGL)=379.511    |
 | E(IMPR)=73.400     E(VDW )=24.322     E(CDIH)=60.135     E(NOE )=45.475     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1595.857        E(kin)=795.486       temperature=992.087    |
 | Etotal =800.370    grad(E)=61.153     E(BOND)=243.584    E(ANGL)=370.821    |
 | E(IMPR)=83.357     E(VDW )=22.554     E(CDIH)=49.461     E(NOE )=30.594     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1584.427        E(kin)=801.711       temperature=999.850    |
 | Etotal =782.716    grad(E)=62.114     E(BOND)=264.543    E(ANGL)=359.115    |
 | E(IMPR)=60.334     E(VDW )=20.335     E(CDIH)=41.482     E(NOE )=36.907     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1585.657        E(kin)=762.573       temperature=951.039    |
 | Etotal =823.083    grad(E)=65.128     E(BOND)=246.899    E(ANGL)=395.533    |
 | E(IMPR)=79.381     E(VDW )=18.304     E(CDIH)=52.210     E(NOE )=30.756     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1593.804        E(kin)=772.790       temperature=963.780    |
 | Etotal =821.015    grad(E)=61.781     E(BOND)=250.599    E(ANGL)=365.045    |
 | E(IMPR)=96.520     E(VDW )=18.349     E(CDIH)=53.079     E(NOE )=37.422     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1608.186        E(kin)=858.970       temperature=1071.260   |
 | Etotal =749.215    grad(E)=61.311     E(BOND)=243.824    E(ANGL)=331.524    |
 | E(IMPR)=70.346     E(VDW )=18.981     E(CDIH)=53.539     E(NOE )=31.001     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1634.454        E(kin)=782.627       temperature=976.049    |
 | Etotal =851.827    grad(E)=64.504     E(BOND)=255.427    E(ANGL)=415.902    |
 | E(IMPR)=71.003     E(VDW )=20.111     E(CDIH)=49.647     E(NOE )=39.737     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1638.478        E(kin)=787.495       temperature=982.120    |
 | Etotal =850.983    grad(E)=64.009     E(BOND)=267.326    E(ANGL)=368.682    |
 | E(IMPR)=89.205     E(VDW )=20.796     E(CDIH)=46.768     E(NOE )=58.206     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1601.508        E(kin)=866.770       temperature=1080.988   |
 | Etotal =734.738    grad(E)=59.411     E(BOND)=234.047    E(ANGL)=330.124    |
 | E(IMPR)=55.450     E(VDW )=20.263     E(CDIH)=57.922     E(NOE )=36.932     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1621.719        E(kin)=799.710       temperature=997.354    |
 | Etotal =822.009    grad(E)=65.302     E(BOND)=262.908    E(ANGL)=354.302    |
 | E(IMPR)=78.811     E(VDW )=19.398     E(CDIH)=61.672     E(NOE )=44.919     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1626.315        E(kin)=821.714       temperature=1024.796   |
 | Etotal =804.601    grad(E)=63.206     E(BOND)=252.109    E(ANGL)=348.618    |
 | E(IMPR)=92.576     E(VDW )=19.490     E(CDIH)=58.986     E(NOE )=32.822     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1611.981        E(kin)=781.423       temperature=974.548    |
 | Etotal =830.557    grad(E)=66.159     E(BOND)=259.335    E(ANGL)=400.891    |
 | E(IMPR)=63.843     E(VDW )=18.230     E(CDIH)=58.767     E(NOE )=29.491     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1615.786        E(kin)=773.402       temperature=964.544    |
 | Etotal =842.384    grad(E)=62.452     E(BOND)=251.125    E(ANGL)=399.316    |
 | E(IMPR)=85.972     E(VDW )=15.990     E(CDIH)=47.121     E(NOE )=42.861     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1619.128        E(kin)=797.702       temperature=994.850    |
 | Etotal =821.426    grad(E)=60.728     E(BOND)=234.533    E(ANGL)=389.713    |
 | E(IMPR)=97.902     E(VDW )=14.410     E(CDIH)=54.928     E(NOE )=29.940     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1634.004        E(kin)=840.164       temperature=1047.806   |
 | Etotal =793.840    grad(E)=62.566     E(BOND)=242.633    E(ANGL)=356.797    |
 | E(IMPR)=75.270     E(VDW )=14.882     E(CDIH)=56.598     E(NOE )=47.660     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1603.471        E(kin)=776.121       temperature=967.935    |
 | Etotal =827.350    grad(E)=64.621     E(BOND)=253.970    E(ANGL)=375.248    |
 | E(IMPR)=71.544     E(VDW )=16.344     E(CDIH)=69.508     E(NOE )=40.736     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1622.490        E(kin)=802.950       temperature=1001.395   |
 | Etotal =819.540    grad(E)=64.299     E(BOND)=268.830    E(ANGL)=370.143    |
 | E(IMPR)=54.415     E(VDW )=15.564     E(CDIH)=65.952     E(NOE )=44.636     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1546.274        E(kin)=836.099       temperature=1042.736   |
 | Etotal =710.176    grad(E)=59.224     E(BOND)=219.749    E(ANGL)=353.459    |
 | E(IMPR)=54.209     E(VDW )=12.930     E(CDIH)=51.922     E(NOE )=17.908     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1575.912        E(kin)=783.919       temperature=977.660    |
 | Etotal =791.993    grad(E)=61.978     E(BOND)=226.667    E(ANGL)=412.293    |
 | E(IMPR)=70.118     E(VDW )=13.484     E(CDIH)=44.613     E(NOE )=24.818     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1556.213        E(kin)=805.645       temperature=1004.756   |
 | Etotal =750.568    grad(E)=60.616     E(BOND)=232.333    E(ANGL)=353.887    |
 | E(IMPR)=80.032     E(VDW )=14.367     E(CDIH)=45.511     E(NOE )=24.439     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1571.194        E(kin)=783.487       temperature=977.122    |
 | Etotal =787.707    grad(E)=61.226     E(BOND)=271.497    E(ANGL)=356.131    |
 | E(IMPR)=74.557     E(VDW )=14.941     E(CDIH)=46.277     E(NOE )=24.304     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1587.824        E(kin)=809.726       temperature=1009.846   |
 | Etotal =778.098    grad(E)=63.286     E(BOND)=262.261    E(ANGL)=340.484    |
 | E(IMPR)=62.589     E(VDW )=18.932     E(CDIH)=43.340     E(NOE )=50.492     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1608.133        E(kin)=792.595       temperature=988.480    |
 | Etotal =815.539    grad(E)=65.145     E(BOND)=260.500    E(ANGL)=370.202    |
 | E(IMPR)=67.947     E(VDW )=20.169     E(CDIH)=55.576     E(NOE )=41.145     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1612.860        E(kin)=812.537       temperature=1013.352   |
 | Etotal =800.323    grad(E)=61.333     E(BOND)=228.930    E(ANGL)=362.151    |
 | E(IMPR)=97.516     E(VDW )=19.315     E(CDIH)=56.606     E(NOE )=35.806     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1588.903        E(kin)=808.913       temperature=1008.831   |
 | Etotal =779.990    grad(E)=65.917     E(BOND)=251.740    E(ANGL)=362.350    |
 | E(IMPR)=73.239     E(VDW )=17.915     E(CDIH)=39.046     E(NOE )=35.700     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1570.327        E(kin)=796.399       temperature=993.225    |
 | Etotal =773.928    grad(E)=65.226     E(BOND)=273.060    E(ANGL)=346.028    |
 | E(IMPR)=76.858     E(VDW )=17.601     E(CDIH)=34.378     E(NOE )=26.003     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1547.312        E(kin)=845.129       temperature=1053.999   |
 | Etotal =702.183    grad(E)=62.768     E(BOND)=231.549    E(ANGL)=323.113    |
 | E(IMPR)=60.262     E(VDW )=18.093     E(CDIH)=43.837     E(NOE )=25.330     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1527.505        E(kin)=780.779       temperature=973.744    |
 | Etotal =746.726    grad(E)=62.319     E(BOND)=278.926    E(ANGL)=311.405    |
 | E(IMPR)=77.831     E(VDW )=19.947     E(CDIH)=35.375     E(NOE )=23.241     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1540.775        E(kin)=790.112       temperature=985.384    |
 | Etotal =750.664    grad(E)=64.985     E(BOND)=259.782    E(ANGL)=358.451    |
 | E(IMPR)=57.208     E(VDW )=22.896     E(CDIH)=30.491     E(NOE )=21.834     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1566.194        E(kin)=809.250       temperature=1009.252   |
 | Etotal =756.945    grad(E)=60.349     E(BOND)=242.826    E(ANGL)=339.211    |
 | E(IMPR)=79.244     E(VDW )=27.185     E(CDIH)=38.831     E(NOE )=29.647     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1556.464        E(kin)=796.582       temperature=993.453    |
 | Etotal =759.882    grad(E)=63.154     E(BOND)=224.322    E(ANGL)=356.509    |
 | E(IMPR)=90.296     E(VDW )=27.206     E(CDIH)=42.462     E(NOE )=19.086     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1576.582        E(kin)=790.681       temperature=986.094    |
 | Etotal =785.901    grad(E)=63.717     E(BOND)=225.883    E(ANGL)=386.184    |
 | E(IMPR)=87.442     E(VDW )=27.826     E(CDIH)=43.467     E(NOE )=15.097     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1653.539        E(kin)=835.640       temperature=1042.164   |
 | Etotal =817.898    grad(E)=63.353     E(BOND)=232.500    E(ANGL)=379.593    |
 | E(IMPR)=94.457     E(VDW )=28.097     E(CDIH)=58.561     E(NOE )=24.691     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1618.440        E(kin)=847.826       temperature=1057.361   |
 | Etotal =770.615    grad(E)=64.039     E(BOND)=255.498    E(ANGL)=336.417    |
 | E(IMPR)=83.365     E(VDW )=27.693     E(CDIH)=44.199     E(NOE )=23.442     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1628.788        E(kin)=800.342       temperature=998.142    |
 | Etotal =828.446    grad(E)=66.131     E(BOND)=295.674    E(ANGL)=337.117    |
 | E(IMPR)=88.313     E(VDW )=31.010     E(CDIH)=51.405     E(NOE )=24.927     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1641.101        E(kin)=771.576       temperature=962.267    |
 | Etotal =869.524    grad(E)=70.717     E(BOND)=303.677    E(ANGL)=374.616    |
 | E(IMPR)=79.429     E(VDW )=32.509     E(CDIH)=52.423     E(NOE )=26.871     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1630.416        E(kin)=800.735       temperature=998.633    |
 | Etotal =829.680    grad(E)=66.662     E(BOND)=297.969    E(ANGL)=365.272    |
 | E(IMPR)=69.250     E(VDW )=33.417     E(CDIH)=44.598     E(NOE )=19.174     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1611.604        E(kin)=776.764       temperature=968.737    |
 | Etotal =834.840    grad(E)=66.799     E(BOND)=275.032    E(ANGL)=399.040    |
 | E(IMPR)=72.201     E(VDW )=36.001     E(CDIH)=37.354     E(NOE )=15.212     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1637.575        E(kin)=794.681       temperature=991.082    |
 | Etotal =842.894    grad(E)=66.510     E(BOND)=253.040    E(ANGL)=416.720    |
 | E(IMPR)=77.977     E(VDW )=37.832     E(CDIH)=47.350     E(NOE )=9.975      |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1678.987        E(kin)=824.855       temperature=1028.713   |
 | Etotal =854.133    grad(E)=66.141     E(BOND)=295.094    E(ANGL)=370.341    |
 | E(IMPR)=88.505     E(VDW )=36.115     E(CDIH)=42.000     E(NOE )=22.077     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1611.565        E(kin)=759.183       temperature=946.810    |
 | Etotal =852.383    grad(E)=67.655     E(BOND)=276.082    E(ANGL)=410.357    |
 | E(IMPR)=68.715     E(VDW )=33.975     E(CDIH)=40.485     E(NOE )=22.769     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1603.049        E(kin)=793.425       temperature=989.516    |
 | Etotal =809.624    grad(E)=63.411     E(BOND)=238.302    E(ANGL)=424.831    |
 | E(IMPR)=59.185     E(VDW )=31.321     E(CDIH)=35.628     E(NOE )=20.357     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1629.504        E(kin)=777.793       temperature=970.020    |
 | Etotal =851.711    grad(E)=68.146     E(BOND)=270.330    E(ANGL)=395.339    |
 | E(IMPR)=97.899     E(VDW )=30.773     E(CDIH)=36.696     E(NOE )=20.673     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1624.334        E(kin)=773.670       temperature=964.879    |
 | Etotal =850.664    grad(E)=66.220     E(BOND)=256.067    E(ANGL)=405.063    |
 | E(IMPR)=91.620     E(VDW )=26.315     E(CDIH)=48.149     E(NOE )=23.450     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1598.439        E(kin)=799.057       temperature=996.540    |
 | Etotal =799.382    grad(E)=65.999     E(BOND)=268.169    E(ANGL)=368.216    |
 | E(IMPR)=67.310     E(VDW )=23.898     E(CDIH)=45.140     E(NOE )=26.648     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1595.652        E(kin)=807.905       temperature=1007.575   |
 | Etotal =787.746    grad(E)=67.343     E(BOND)=262.620    E(ANGL)=351.922    |
 | E(IMPR)=82.770     E(VDW )=20.524     E(CDIH)=43.950     E(NOE )=25.960     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1611.284        E(kin)=815.247       temperature=1016.731   |
 | Etotal =796.037    grad(E)=64.395     E(BOND)=233.474    E(ANGL)=373.049    |
 | E(IMPR)=88.372     E(VDW )=17.411     E(CDIH)=50.551     E(NOE )=33.179     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1619.150        E(kin)=770.663       temperature=961.128    |
 | Etotal =848.487    grad(E)=66.503     E(BOND)=282.400    E(ANGL)=397.995    |
 | E(IMPR)=65.640     E(VDW )=14.210     E(CDIH)=52.815     E(NOE )=35.427     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1636.718        E(kin)=826.808       temperature=1031.149   |
 | Etotal =809.910    grad(E)=63.092     E(BOND)=254.340    E(ANGL)=390.355    |
 | E(IMPR)=72.590     E(VDW )=13.883     E(CDIH)=53.764     E(NOE )=24.979     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1640.021        E(kin)=831.999       temperature=1037.624   |
 | Etotal =808.021    grad(E)=63.227     E(BOND)=268.227    E(ANGL)=389.810    |
 | E(IMPR)=63.317     E(VDW )=14.397     E(CDIH)=55.519     E(NOE )=16.753     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1605.625        E(kin)=844.458       temperature=1053.162   |
 | Etotal =761.166    grad(E)=60.715     E(BOND)=260.108    E(ANGL)=356.575    |
 | E(IMPR)=60.332     E(VDW )=13.554     E(CDIH)=50.417     E(NOE )=20.179     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1622.698        E(kin)=848.974       temperature=1058.794   |
 | Etotal =773.723    grad(E)=63.782     E(BOND)=259.906    E(ANGL)=331.331    |
 | E(IMPR)=77.231     E(VDW )=13.888     E(CDIH)=59.886     E(NOE )=31.480     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1631.865        E(kin)=806.864       temperature=1006.277   |
 | Etotal =825.001    grad(E)=67.031     E(BOND)=256.006    E(ANGL)=393.747    |
 | E(IMPR)=80.201     E(VDW )=13.428     E(CDIH)=55.249     E(NOE )=26.370     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1597.441        E(kin)=781.358       temperature=974.467    |
 | Etotal =816.083    grad(E)=68.008     E(BOND)=275.753    E(ANGL)=393.945    |
 | E(IMPR)=69.649     E(VDW )=13.382     E(CDIH)=42.872     E(NOE )=20.481     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1597.158        E(kin)=747.792       temperature=932.604    |
 | Etotal =849.366    grad(E)=68.819     E(BOND)=275.408    E(ANGL)=406.968    |
 | E(IMPR)=76.503     E(VDW )=13.865     E(CDIH)=45.490     E(NOE )=31.133     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1602.904        E(kin)=831.674       temperature=1037.217   |
 | Etotal =771.231    grad(E)=66.908     E(BOND)=268.285    E(ANGL)=353.768    |
 | E(IMPR)=75.167     E(VDW )=13.699     E(CDIH)=43.287     E(NOE )=17.024     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1586.209        E(kin)=775.466       temperature=967.119    |
 | Etotal =810.743    grad(E)=63.385     E(BOND)=272.714    E(ANGL)=378.624    |
 | E(IMPR)=91.539     E(VDW )=15.061     E(CDIH)=34.535     E(NOE )=18.269     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1595.269        E(kin)=811.117       temperature=1011.580   |
 | Etotal =784.152    grad(E)=66.124     E(BOND)=236.705    E(ANGL)=401.298    |
 | E(IMPR)=67.885     E(VDW )=15.995     E(CDIH)=37.792     E(NOE )=24.477     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1593.975        E(kin)=826.652       temperature=1030.955   |
 | Etotal =767.323    grad(E)=63.790     E(BOND)=271.409    E(ANGL)=343.355    |
 | E(IMPR)=78.624     E(VDW )=17.991     E(CDIH)=44.926     E(NOE )=11.018     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1635.126        E(kin)=747.247       temperature=931.925    |
 | Etotal =887.879    grad(E)=67.510     E(BOND)=314.834    E(ANGL)=402.146    |
 | E(IMPR)=93.910     E(VDW )=18.691     E(CDIH)=38.775     E(NOE )=19.523     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1599.513        E(kin)=836.073       temperature=1042.704   |
 | Etotal =763.440    grad(E)=63.718     E(BOND)=253.163    E(ANGL)=363.249    |
 | E(IMPR)=73.511     E(VDW )=19.147     E(CDIH)=37.331     E(NOE )=17.038     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1589.229        E(kin)=776.352       temperature=968.223    |
 | Etotal =812.877    grad(E)=65.807     E(BOND)=280.878    E(ANGL)=345.460    |
 | E(IMPR)=108.993    E(VDW )=18.935     E(CDIH)=34.534     E(NOE )=24.078     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1592.895        E(kin)=810.373       temperature=1010.653   |
 | Etotal =782.521    grad(E)=63.887     E(BOND)=234.036    E(ANGL)=379.980    |
 | E(IMPR)=87.801     E(VDW )=18.116     E(CDIH)=31.274     E(NOE )=31.315     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1586.264        E(kin)=791.617       temperature=987.261    |
 | Etotal =794.647    grad(E)=62.826     E(BOND)=251.172    E(ANGL)=370.356    |
 | E(IMPR)=104.175    E(VDW )=19.469     E(CDIH)=22.941     E(NOE )=26.533     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1596.629        E(kin)=779.516       temperature=972.169    |
 | Etotal =817.113    grad(E)=65.812     E(BOND)=306.731    E(ANGL)=363.937    |
 | E(IMPR)=76.449     E(VDW )=22.826     E(CDIH)=28.692     E(NOE )=18.479     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1598.535        E(kin)=814.454       temperature=1015.742   |
 | Etotal =784.081    grad(E)=64.833     E(BOND)=272.021    E(ANGL)=363.718    |
 | E(IMPR)=74.502     E(VDW )=22.976     E(CDIH)=37.055     E(NOE )=13.809     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1581.054        E(kin)=764.956       temperature=954.011    |
 | Etotal =816.098    grad(E)=66.143     E(BOND)=266.327    E(ANGL)=392.003    |
 | E(IMPR)=87.198     E(VDW )=20.388     E(CDIH)=36.872     E(NOE )=13.309     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1582.055        E(kin)=850.284       temperature=1060.427   |
 | Etotal =731.771    grad(E)=64.940     E(BOND)=268.914    E(ANGL)=323.152    |
 | E(IMPR)=64.080     E(VDW )=19.258     E(CDIH)=38.558     E(NOE )=17.810     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1612.983        E(kin)=822.442       temperature=1025.704   |
 | Etotal =790.541    grad(E)=66.221     E(BOND)=260.483    E(ANGL)=373.558    |
 | E(IMPR)=70.564     E(VDW )=18.725     E(CDIH)=31.294     E(NOE )=35.919     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1581.678        E(kin)=756.289       temperature=943.202    |
 | Etotal =825.389    grad(E)=68.657     E(BOND)=300.878    E(ANGL)=360.098    |
 | E(IMPR)=97.852     E(VDW )=19.806     E(CDIH)=22.885     E(NOE )=23.870     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1624.803        E(kin)=825.904       temperature=1030.022   |
 | Etotal =798.900    grad(E)=64.359     E(BOND)=273.310    E(ANGL)=353.097    |
 | E(IMPR)=97.819     E(VDW )=22.527     E(CDIH)=26.390     E(NOE )=25.758     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1616.914        E(kin)=822.247       temperature=1025.461   |
 | Etotal =794.667    grad(E)=65.330     E(BOND)=249.624    E(ANGL)=377.786    |
 | E(IMPR)=99.906     E(VDW )=24.257     E(CDIH)=24.062     E(NOE )=19.031     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1597.985        E(kin)=794.240       temperature=990.532    |
 | Etotal =803.745    grad(E)=64.556     E(BOND)=260.912    E(ANGL)=388.040    |
 | E(IMPR)=83.918     E(VDW )=25.011     E(CDIH)=32.156     E(NOE )=13.708     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1608.172        E(kin)=803.005       temperature=1001.464   |
 | Etotal =805.166    grad(E)=67.509     E(BOND)=238.390    E(ANGL)=399.191    |
 | E(IMPR)=104.083    E(VDW )=24.127     E(CDIH)=26.750     E(NOE )=12.625     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1628.129        E(kin)=791.425       temperature=987.021    |
 | Etotal =836.705    grad(E)=66.008     E(BOND)=273.879    E(ANGL)=403.423    |
 | E(IMPR)=87.543     E(VDW )=22.622     E(CDIH)=36.113     E(NOE )=13.123     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1615.262        E(kin)=811.354       temperature=1011.876   |
 | Etotal =803.908    grad(E)=68.107     E(BOND)=274.687    E(ANGL)=366.929    |
 | E(IMPR)=85.577     E(VDW )=22.427     E(CDIH)=40.635     E(NOE )=13.652     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1620.479        E(kin)=840.107       temperature=1047.735   |
 | Etotal =780.372    grad(E)=64.427     E(BOND)=250.557    E(ANGL)=372.894    |
 | E(IMPR)=79.423     E(VDW )=20.158     E(CDIH)=41.219     E(NOE )=16.120     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1570.708        E(kin)=798.781       temperature=996.196    |
 | Etotal =771.926    grad(E)=67.508     E(BOND)=246.407    E(ANGL)=405.071    |
 | E(IMPR)=59.561     E(VDW )=20.616     E(CDIH)=25.883     E(NOE )=14.389     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1578.855        E(kin)=790.635       temperature=986.036    |
 | Etotal =788.220    grad(E)=64.237     E(BOND)=273.621    E(ANGL)=364.567    |
 | E(IMPR)=82.104     E(VDW )=20.279     E(CDIH)=29.997     E(NOE )=17.651     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1621.278        E(kin)=797.770       temperature=994.935    |
 | Etotal =823.508    grad(E)=67.337     E(BOND)=296.353    E(ANGL)=367.803    |
 | E(IMPR)=73.305     E(VDW )=18.203     E(CDIH)=41.624     E(NOE )=26.219     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1632.597        E(kin)=775.386       temperature=967.019    |
 | Etotal =857.210    grad(E)=68.122     E(BOND)=292.399    E(ANGL)=375.736    |
 | E(IMPR)=102.741    E(VDW )=19.439     E(CDIH)=33.615     E(NOE )=33.279     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1609.079        E(kin)=782.250       temperature=975.579    |
 | Etotal =826.829    grad(E)=67.512     E(BOND)=249.719    E(ANGL)=409.846    |
 | E(IMPR)=96.295     E(VDW )=18.933     E(CDIH)=36.080     E(NOE )=15.957     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1601.269        E(kin)=800.791       temperature=998.702    |
 | Etotal =800.479    grad(E)=65.586     E(BOND)=251.924    E(ANGL)=394.176    |
 | E(IMPR)=77.591     E(VDW )=18.686     E(CDIH)=42.066     E(NOE )=16.034     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1617.029        E(kin)=799.478       temperature=997.065    |
 | Etotal =817.550    grad(E)=67.435     E(BOND)=263.275    E(ANGL)=379.137    |
 | E(IMPR)=87.896     E(VDW )=18.563     E(CDIH)=59.627     E(NOE )=9.053      |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1642.773        E(kin)=789.973       temperature=985.211    |
 | Etotal =852.800    grad(E)=68.113     E(BOND)=271.067    E(ANGL)=396.564    |
 | E(IMPR)=84.560     E(VDW )=18.258     E(CDIH)=66.887     E(NOE )=15.464     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1614.221        E(kin)=785.726       temperature=979.914    |
 | Etotal =828.495    grad(E)=66.066     E(BOND)=284.125    E(ANGL)=368.089    |
 | E(IMPR)=92.195     E(VDW )=18.346     E(CDIH)=51.051     E(NOE )=14.688     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1639.769        E(kin)=748.618       temperature=933.636    |
 | Etotal =891.150    grad(E)=69.888     E(BOND)=303.959    E(ANGL)=382.914    |
 | E(IMPR)=116.994    E(VDW )=18.129     E(CDIH)=52.632     E(NOE )=16.522     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1612.514        E(kin)=789.888       temperature=985.104    |
 | Etotal =822.626    grad(E)=65.443     E(BOND)=274.931    E(ANGL)=363.531    |
 | E(IMPR)=76.440     E(VDW )=19.852     E(CDIH)=60.630     E(NOE )=27.241     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1625.537        E(kin)=815.546       temperature=1017.103   |
 | Etotal =809.991    grad(E)=66.565     E(BOND)=268.763    E(ANGL)=362.362    |
 | E(IMPR)=78.992     E(VDW )=20.745     E(CDIH)=56.286     E(NOE )=22.842     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1655.074        E(kin)=817.791       temperature=1019.904   |
 | Etotal =837.283    grad(E)=66.518     E(BOND)=285.971    E(ANGL)=372.497    |
 | E(IMPR)=86.128     E(VDW )=21.332     E(CDIH)=38.307     E(NOE )=33.048     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1621.585        E(kin)=810.174       temperature=1010.404   |
 | Etotal =811.411    grad(E)=69.416     E(BOND)=272.359    E(ANGL)=380.848    |
 | E(IMPR)=88.807     E(VDW )=21.250     E(CDIH)=39.201     E(NOE )=8.946      |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1626.238        E(kin)=799.015       temperature=996.487    |
 | Etotal =827.223    grad(E)=67.787     E(BOND)=274.695    E(ANGL)=411.365    |
 | E(IMPR)=77.630     E(VDW )=19.178     E(CDIH)=29.355     E(NOE )=15.000     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1621.715        E(kin)=781.414       temperature=974.536    |
 | Etotal =840.301    grad(E)=68.528     E(BOND)=315.198    E(ANGL)=382.021    |
 | E(IMPR)=73.090     E(VDW )=19.853     E(CDIH)=29.694     E(NOE )=20.445     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1600.228        E(kin)=791.257       temperature=986.812    |
 | Etotal =808.970    grad(E)=65.526     E(BOND)=263.692    E(ANGL)=366.974    |
 | E(IMPR)=99.694     E(VDW )=18.600     E(CDIH)=42.007     E(NOE )=18.003     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1623.500        E(kin)=813.159       temperature=1014.127   |
 | Etotal =810.341    grad(E)=65.473     E(BOND)=268.666    E(ANGL)=378.577    |
 | E(IMPR)=95.205     E(VDW )=18.865     E(CDIH)=35.702     E(NOE )=13.326     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1628.816        E(kin)=832.286       temperature=1037.982   |
 | Etotal =796.530    grad(E)=66.002     E(BOND)=254.386    E(ANGL)=383.544    |
 | E(IMPR)=90.377     E(VDW )=18.701     E(CDIH)=28.501     E(NOE )=21.021     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1611.841        E(kin)=831.069       temperature=1036.463   |
 | Etotal =780.773    grad(E)=65.535     E(BOND)=284.793    E(ANGL)=362.776    |
 | E(IMPR)=67.400     E(VDW )=17.466     E(CDIH)=30.001     E(NOE )=18.336     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1609.500        E(kin)=762.637       temperature=951.119    |
 | Etotal =846.863    grad(E)=68.845     E(BOND)=270.759    E(ANGL)=411.903    |
 | E(IMPR)=77.380     E(VDW )=17.620     E(CDIH)=37.509     E(NOE )=31.691     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1592.308        E(kin)=808.365       temperature=1008.148   |
 | Etotal =783.943    grad(E)=65.533     E(BOND)=269.867    E(ANGL)=377.655    |
 | E(IMPR)=73.772     E(VDW )=18.078     E(CDIH)=28.983     E(NOE )=15.588     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1612.796        E(kin)=804.900       temperature=1003.827   |
 | Etotal =807.896    grad(E)=67.615     E(BOND)=268.898    E(ANGL)=388.269    |
 | E(IMPR)=81.332     E(VDW )=19.559     E(CDIH)=30.514     E(NOE )=19.324     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1635.282        E(kin)=810.689       temperature=1011.047   |
 | Etotal =824.593    grad(E)=68.215     E(BOND)=296.817    E(ANGL)=367.375    |
 | E(IMPR)=69.693     E(VDW )=23.679     E(CDIH)=36.941     E(NOE )=30.088     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1618.353        E(kin)=777.322       temperature=969.433    |
 | Etotal =841.031    grad(E)=69.226     E(BOND)=285.841    E(ANGL)=390.878    |
 | E(IMPR)=86.070     E(VDW )=25.255     E(CDIH)=31.672     E(NOE )=21.314     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1590.849        E(kin)=875.266       temperature=1091.583   |
 | Etotal =715.583    grad(E)=60.953     E(BOND)=252.387    E(ANGL)=316.680    |
 | E(IMPR)=80.501     E(VDW )=28.176     E(CDIH)=25.616     E(NOE )=12.223     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1589.314        E(kin)=821.061       temperature=1023.982   |
 | Etotal =768.252    grad(E)=65.737     E(BOND)=276.970    E(ANGL)=347.986    |
 | E(IMPR)=80.054     E(VDW )=27.301     E(CDIH)=20.015     E(NOE )=15.927     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1557.348        E(kin)=835.542       temperature=1042.042   |
 | Etotal =721.806    grad(E)=64.139     E(BOND)=268.861    E(ANGL)=312.376    |
 | E(IMPR)=68.996     E(VDW )=25.646     E(CDIH)=23.739     E(NOE )=22.187     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1581.770        E(kin)=743.603       temperature=927.380    |
 | Etotal =838.167    grad(E)=68.055     E(BOND)=267.377    E(ANGL)=413.804    |
 | E(IMPR)=87.795     E(VDW )=25.488     E(CDIH)=26.042     E(NOE )=17.661     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1590.073        E(kin)=797.212       temperature=994.238    |
 | Etotal =792.862    grad(E)=68.940     E(BOND)=303.510    E(ANGL)=352.354    |
 | E(IMPR)=65.788     E(VDW )=26.656     E(CDIH)=23.925     E(NOE )=20.629     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1602.033        E(kin)=798.299       temperature=995.595    |
 | Etotal =803.734    grad(E)=68.503     E(BOND)=286.689    E(ANGL)=358.884    |
 | E(IMPR)=80.197     E(VDW )=26.684     E(CDIH)=30.025     E(NOE )=21.255     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1613.754        E(kin)=795.115       temperature=991.624    |
 | Etotal =818.638    grad(E)=66.958     E(BOND)=293.722    E(ANGL)=376.512    |
 | E(IMPR)=75.494     E(VDW )=26.918     E(CDIH)=30.565     E(NOE )=15.428     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1639.758        E(kin)=797.483       temperature=994.576    |
 | Etotal =842.276    grad(E)=68.656     E(BOND)=279.385    E(ANGL)=396.971    |
 | E(IMPR)=81.159     E(VDW )=25.696     E(CDIH)=35.939     E(NOE )=23.125     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1675.212        E(kin)=796.643       temperature=993.529    |
 | Etotal =878.569    grad(E)=68.429     E(BOND)=298.527    E(ANGL)=402.190    |
 | E(IMPR)=99.679     E(VDW )=25.483     E(CDIH)=38.430     E(NOE )=14.260     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1652.677        E(kin)=787.592       temperature=982.241    |
 | Etotal =865.085    grad(E)=68.651     E(BOND)=272.220    E(ANGL)=417.950    |
 | E(IMPR)=100.641    E(VDW )=24.789     E(CDIH)=29.385     E(NOE )=20.100     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1614.029        E(kin)=795.922       temperature=992.630    |
 | Etotal =818.107    grad(E)=66.254     E(BOND)=270.344    E(ANGL)=406.679    |
 | E(IMPR)=73.677     E(VDW )=27.637     E(CDIH)=24.243     E(NOE )=15.526     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1623.825        E(kin)=887.562       temperature=1106.918   |
 | Etotal =736.263    grad(E)=61.856     E(BOND)=241.205    E(ANGL)=348.499    |
 | E(IMPR)=72.445     E(VDW )=27.598     E(CDIH)=23.694     E(NOE )=22.822     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1596.547        E(kin)=776.767       temperature=968.741    |
 | Etotal =819.781    grad(E)=67.598     E(BOND)=240.007    E(ANGL)=420.838    |
 | E(IMPR)=93.619     E(VDW )=27.147     E(CDIH)=20.060     E(NOE )=18.109     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1615.951        E(kin)=834.848       temperature=1041.176   |
 | Etotal =781.104    grad(E)=64.819     E(BOND)=284.560    E(ANGL)=350.933    |
 | E(IMPR)=81.618     E(VDW )=27.357     E(CDIH)=20.292     E(NOE )=16.343     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1592.283        E(kin)=787.417       temperature=982.023    |
 | Etotal =804.866    grad(E)=65.237     E(BOND)=266.492    E(ANGL)=406.922    |
 | E(IMPR)=69.075     E(VDW )=29.835     E(CDIH)=24.452     E(NOE )=8.091      |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1605.198        E(kin)=804.614       temperature=1003.470   |
 | Etotal =800.584    grad(E)=65.011     E(BOND)=285.159    E(ANGL)=347.040    |
 | E(IMPR)=81.594     E(VDW )=31.372     E(CDIH)=29.613     E(NOE )=25.805     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1596.427        E(kin)=782.484       temperature=975.870    |
 | Etotal =813.943    grad(E)=67.509     E(BOND)=272.468    E(ANGL)=407.480    |
 | E(IMPR)=57.847     E(VDW )=32.565     E(CDIH)=31.097     E(NOE )=12.486     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1610.084        E(kin)=838.046       temperature=1045.165   |
 | Etotal =772.038    grad(E)=64.868     E(BOND)=241.183    E(ANGL)=370.969    |
 | E(IMPR)=81.619     E(VDW )=33.323     E(CDIH)=33.437     E(NOE )=11.507     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1621.288        E(kin)=810.906       temperature=1011.317   |
 | Etotal =810.382    grad(E)=69.308     E(BOND)=274.770    E(ANGL)=375.111    |
 | E(IMPR)=86.156     E(VDW )=31.774     E(CDIH)=33.951     E(NOE )=8.619      |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1614.320        E(kin)=767.885       temperature=957.663    |
 | Etotal =846.436    grad(E)=68.101     E(BOND)=310.255    E(ANGL)=378.086    |
 | E(IMPR)=75.968     E(VDW )=27.042     E(CDIH)=36.853     E(NOE )=18.230     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1617.266        E(kin)=759.190       temperature=946.820    |
 | Etotal =858.076    grad(E)=69.647     E(BOND)=293.062    E(ANGL)=377.323    |
 | E(IMPR)=94.284     E(VDW )=25.473     E(CDIH)=45.534     E(NOE )=22.400     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1626.436        E(kin)=790.275       temperature=985.587    |
 | Etotal =836.161    grad(E)=65.143     E(BOND)=302.573    E(ANGL)=377.930    |
 | E(IMPR)=73.076     E(VDW )=23.986     E(CDIH)=43.178     E(NOE )=15.419     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1631.609        E(kin)=802.375       temperature=1000.678   |
 | Etotal =829.234    grad(E)=68.715     E(BOND)=286.142    E(ANGL)=361.001    |
 | E(IMPR)=108.910    E(VDW )=22.391     E(CDIH)=40.958     E(NOE )=9.832      |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1612.307        E(kin)=820.873       temperature=1023.748   |
 | Etotal =791.433    grad(E)=65.574     E(BOND)=254.275    E(ANGL)=365.516    |
 | E(IMPR)=102.591    E(VDW )=21.343     E(CDIH)=40.041     E(NOE )=7.666      |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1620.001        E(kin)=810.347       temperature=1010.620   |
 | Etotal =809.654    grad(E)=68.516     E(BOND)=294.068    E(ANGL)=344.719    |
 | E(IMPR)=95.737     E(VDW )=20.175     E(CDIH)=40.951     E(NOE )=14.003     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1584.352        E(kin)=808.582       temperature=1008.418   |
 | Etotal =775.770    grad(E)=65.264     E(BOND)=248.840    E(ANGL)=382.702    |
 | E(IMPR)=71.203     E(VDW )=20.103     E(CDIH)=38.807     E(NOE )=14.115     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1614.209        E(kin)=802.992       temperature=1001.447   |
 | Etotal =811.217    grad(E)=65.433     E(BOND)=303.058    E(ANGL)=347.749    |
 | E(IMPR)=89.709     E(VDW )=21.072     E(CDIH)=37.415     E(NOE )=12.214     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1614.754        E(kin)=757.145       temperature=944.270    |
 | Etotal =857.608    grad(E)=70.431     E(BOND)=328.157    E(ANGL)=389.883    |
 | E(IMPR)=64.988     E(VDW )=23.022     E(CDIH)=36.840     E(NOE )=14.719     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1617.424        E(kin)=800.394       temperature=998.207    |
 | Etotal =817.030    grad(E)=68.923     E(BOND)=297.695    E(ANGL)=343.929    |
 | E(IMPR)=91.940     E(VDW )=23.595     E(CDIH)=32.704     E(NOE )=27.166     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1620.789        E(kin)=746.295       temperature=930.738    |
 | Etotal =874.494    grad(E)=69.574     E(BOND)=319.191    E(ANGL)=367.265    |
 | E(IMPR)=117.833    E(VDW )=22.086     E(CDIH)=30.161     E(NOE )=17.958     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1603.571        E(kin)=809.626       temperature=1009.720   |
 | Etotal =793.945    grad(E)=65.367     E(BOND)=262.423    E(ANGL)=380.032    |
 | E(IMPR)=76.742     E(VDW )=21.415     E(CDIH)=36.643     E(NOE )=16.689     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1614.438        E(kin)=790.363       temperature=985.697    |
 | Etotal =824.075    grad(E)=68.483     E(BOND)=283.252    E(ANGL)=390.531    |
 | E(IMPR)=65.817     E(VDW )=20.735     E(CDIH)=47.593     E(NOE )=16.148     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1653.344        E(kin)=820.734       temperature=1023.574   |
 | Etotal =832.610    grad(E)=69.243     E(BOND)=276.862    E(ANGL)=375.771    |
 | E(IMPR)=90.749     E(VDW )=21.045     E(CDIH)=44.385     E(NOE )=23.797     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1645.990        E(kin)=767.294       temperature=956.926    |
 | Etotal =878.696    grad(E)=68.122     E(BOND)=327.594    E(ANGL)=382.499    |
 | E(IMPR)=82.211     E(VDW )=19.825     E(CDIH)=45.784     E(NOE )=20.782     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1637.660        E(kin)=828.228       temperature=1032.920   |
 | Etotal =809.432    grad(E)=68.178     E(BOND)=297.683    E(ANGL)=363.842    |
 | E(IMPR)=70.871     E(VDW )=18.723     E(CDIH)=40.604     E(NOE )=17.709     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1641.973        E(kin)=807.726       temperature=1007.351   |
 | Etotal =834.246    grad(E)=67.276     E(BOND)=297.613    E(ANGL)=382.303    |
 | E(IMPR)=80.942     E(VDW )=16.823     E(CDIH)=32.648     E(NOE )=23.916     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1591.910        E(kin)=784.479       temperature=978.359    |
 | Etotal =807.431    grad(E)=66.243     E(BOND)=274.701    E(ANGL)=383.578    |
 | E(IMPR)=98.349     E(VDW )=15.308     E(CDIH)=22.863     E(NOE )=12.632     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1588.043        E(kin)=807.147       temperature=1006.630   |
 | Etotal =780.895    grad(E)=65.357     E(BOND)=256.457    E(ANGL)=381.357    |
 | E(IMPR)=65.240     E(VDW )=15.983     E(CDIH)=40.248     E(NOE )=21.610     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1620.250        E(kin)=770.382       temperature=960.778    |
 | Etotal =849.869    grad(E)=68.291     E(BOND)=293.251    E(ANGL)=381.789    |
 | E(IMPR)=96.499     E(VDW )=17.760     E(CDIH)=40.056     E(NOE )=20.513     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1623.579        E(kin)=799.258       temperature=996.790    |
 | Etotal =824.321    grad(E)=68.966     E(BOND)=312.153    E(ANGL)=365.387    |
 | E(IMPR)=75.011     E(VDW )=17.916     E(CDIH)=40.831     E(NOE )=13.024     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1625.941        E(kin)=770.116       temperature=960.445    |
 | Etotal =855.825    grad(E)=66.953     E(BOND)=268.315    E(ANGL)=428.123    |
 | E(IMPR)=76.981     E(VDW )=18.283     E(CDIH)=41.005     E(NOE )=23.118     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1628.177        E(kin)=774.368       temperature=965.748    |
 | Etotal =853.810    grad(E)=70.740     E(BOND)=322.423    E(ANGL)=356.355    |
 | E(IMPR)=97.507     E(VDW )=18.546     E(CDIH)=34.706     E(NOE )=24.272     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1611.305        E(kin)=796.695       temperature=993.594    |
 | Etotal =814.610    grad(E)=66.174     E(BOND)=305.627    E(ANGL)=363.763    |
 | E(IMPR)=76.841     E(VDW )=18.700     E(CDIH)=35.696     E(NOE )=13.983     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1592.560        E(kin)=803.228       temperature=1001.741   |
 | Etotal =789.333    grad(E)=67.871     E(BOND)=270.918    E(ANGL)=382.461    |
 | E(IMPR)=64.396     E(VDW )=18.302     E(CDIH)=41.494     E(NOE )=11.763     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1584.060        E(kin)=773.495       temperature=964.661    |
 | Etotal =810.565    grad(E)=65.796     E(BOND)=296.556    E(ANGL)=354.442    |
 | E(IMPR)=86.837     E(VDW )=19.508     E(CDIH)=34.974     E(NOE )=18.247     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1600.742        E(kin)=791.855       temperature=987.558    |
 | Etotal =808.887    grad(E)=67.645     E(BOND)=281.709    E(ANGL)=382.857    |
 | E(IMPR)=62.700     E(VDW )=21.997     E(CDIH)=37.110     E(NOE )=22.513     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1603.965        E(kin)=838.835       temperature=1046.149   |
 | Etotal =765.130    grad(E)=63.885     E(BOND)=270.242    E(ANGL)=349.880    |
 | E(IMPR)=73.122     E(VDW )=22.401     E(CDIH)=32.708     E(NOE )=16.777     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1607.425        E(kin)=846.675       temperature=1055.926   |
 | Etotal =760.750    grad(E)=64.433     E(BOND)=250.691    E(ANGL)=374.931    |
 | E(IMPR)=62.227     E(VDW )=22.119     E(CDIH)=31.783     E(NOE )=19.000     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1615.340        E(kin)=777.864       temperature=970.108    |
 | Etotal =837.476    grad(E)=69.525     E(BOND)=264.007    E(ANGL)=423.858    |
 | E(IMPR)=80.138     E(VDW )=22.029     E(CDIH)=32.725     E(NOE )=14.720     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1608.733        E(kin)=812.712       temperature=1013.570   |
 | Etotal =796.021    grad(E)=68.679     E(BOND)=269.767    E(ANGL)=379.584    |
 | E(IMPR)=71.417     E(VDW )=19.533     E(CDIH)=31.587     E(NOE )=24.132     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1589.888        E(kin)=803.727       temperature=1002.364   |
 | Etotal =786.162    grad(E)=69.816     E(BOND)=284.049    E(ANGL)=367.148    |
 | E(IMPR)=65.146     E(VDW )=19.135     E(CDIH)=30.107     E(NOE )=20.576     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1589.600        E(kin)=828.435       temperature=1033.178   |
 | Etotal =761.166    grad(E)=65.823     E(BOND)=241.457    E(ANGL)=356.438    |
 | E(IMPR)=100.329    E(VDW )=17.786     E(CDIH)=29.473     E(NOE )=15.682     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1590.525        E(kin)=795.043       temperature=991.533    |
 | Etotal =795.482    grad(E)=71.585     E(BOND)=312.209    E(ANGL)=346.211    |
 | E(IMPR)=69.741     E(VDW )=18.277     E(CDIH)=25.298     E(NOE )=23.746     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1580.311        E(kin)=828.183       temperature=1032.863   |
 | Etotal =752.129    grad(E)=66.269     E(BOND)=266.583    E(ANGL)=340.459    |
 | E(IMPR)=87.983     E(VDW )=19.812     E(CDIH)=23.557     E(NOE )=13.735     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1605.317        E(kin)=760.531       temperature=948.492    |
 | Etotal =844.786    grad(E)=70.915     E(BOND)=313.741    E(ANGL)=396.089    |
 | E(IMPR)=73.422     E(VDW )=21.774     E(CDIH)=22.471     E(NOE )=17.288     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1605.252        E(kin)=811.062       temperature=1011.512   |
 | Etotal =794.190    grad(E)=67.032     E(BOND)=269.888    E(ANGL)=367.630    |
 | E(IMPR)=94.009     E(VDW )=21.407     E(CDIH)=22.091     E(NOE )=19.165     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1556.050        E(kin)=794.910       temperature=991.368    |
 | Etotal =761.139    grad(E)=66.829     E(BOND)=227.384    E(ANGL)=402.812    |
 | E(IMPR)=73.922     E(VDW )=21.032     E(CDIH)=18.553     E(NOE )=17.436     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1568.767        E(kin)=791.596       temperature=987.235    |
 | Etotal =777.171    grad(E)=66.870     E(BOND)=259.145    E(ANGL)=383.375    |
 | E(IMPR)=63.594     E(VDW )=21.808     E(CDIH)=32.394     E(NOE )=16.854     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1605.118        E(kin)=774.084       temperature=965.395    |
 | Etotal =831.034    grad(E)=66.405     E(BOND)=300.610    E(ANGL)=362.162    |
 | E(IMPR)=90.492     E(VDW )=19.831     E(CDIH)=41.829     E(NOE )=16.111     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1598.374        E(kin)=830.901       temperature=1036.254   |
 | Etotal =767.473    grad(E)=68.159     E(BOND)=284.908    E(ANGL)=342.263    |
 | E(IMPR)=70.611     E(VDW )=19.678     E(CDIH)=34.675     E(NOE )=15.338     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1587.365        E(kin)=786.433       temperature=980.796    |
 | Etotal =800.932    grad(E)=66.798     E(BOND)=266.356    E(ANGL)=383.562    |
 | E(IMPR)=77.717     E(VDW )=20.491     E(CDIH)=34.357     E(NOE )=18.449     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1652.242        E(kin)=777.214       temperature=969.298    |
 | Etotal =875.028    grad(E)=70.524     E(BOND)=300.406    E(ANGL)=430.486    |
 | E(IMPR)=75.542     E(VDW )=21.335     E(CDIH)=34.581     E(NOE )=12.678     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1650.702        E(kin)=838.645       temperature=1045.912   |
 | Etotal =812.056    grad(E)=69.737     E(BOND)=286.266    E(ANGL)=369.969    |
 | E(IMPR)=76.315     E(VDW )=19.211     E(CDIH)=41.839     E(NOE )=18.456     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1624.003        E(kin)=821.746       temperature=1024.836   |
 | Etotal =802.257    grad(E)=66.708     E(BOND)=302.197    E(ANGL)=340.396    |
 | E(IMPR)=83.247     E(VDW )=17.511     E(CDIH)=48.848     E(NOE )=10.057     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1590.553        E(kin)=788.462       temperature=983.326    |
 | Etotal =802.092    grad(E)=68.752     E(BOND)=293.227    E(ANGL)=367.863    |
 | E(IMPR)=63.988     E(VDW )=16.049     E(CDIH)=45.637     E(NOE )=15.329     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1605.398        E(kin)=817.599       temperature=1019.664   |
 | Etotal =787.799    grad(E)=68.602     E(BOND)=282.388    E(ANGL)=348.654    |
 | E(IMPR)=86.997     E(VDW )=16.619     E(CDIH)=34.310     E(NOE )=18.831     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1584.889        E(kin)=770.666       temperature=961.132    |
 | Etotal =814.223    grad(E)=70.153     E(BOND)=285.844    E(ANGL)=396.788    |
 | E(IMPR)=72.383     E(VDW )=15.032     E(CDIH)=26.838     E(NOE )=17.337     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1595.108        E(kin)=781.028       temperature=974.055    |
 | Etotal =814.080    grad(E)=67.267     E(BOND)=295.736    E(ANGL)=382.512    |
 | E(IMPR)=76.142     E(VDW )=15.647     E(CDIH)=29.948     E(NOE )=14.094     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1590.265        E(kin)=770.451       temperature=960.864    |
 | Etotal =819.814    grad(E)=66.874     E(BOND)=296.678    E(ANGL)=366.203    |
 | E(IMPR)=95.977     E(VDW )=18.112     E(CDIH)=29.359     E(NOE )=13.485     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1600.631        E(kin)=805.884       temperature=1005.054   |
 | Etotal =794.747    grad(E)=64.144     E(BOND)=264.534    E(ANGL)=388.849    |
 | E(IMPR)=72.130     E(VDW )=17.396     E(CDIH)=27.624     E(NOE )=24.214     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1591.269        E(kin)=796.538       temperature=993.398    |
 | Etotal =794.731    grad(E)=67.354     E(BOND)=296.332    E(ANGL)=350.362    |
 | E(IMPR)=79.333     E(VDW )=18.002     E(CDIH)=30.531     E(NOE )=20.171     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1589.126        E(kin)=787.657       temperature=982.323    |
 | Etotal =801.469    grad(E)=66.754     E(BOND)=273.919    E(ANGL)=394.404    |
 | E(IMPR)=70.211     E(VDW )=19.318     E(CDIH)=22.176     E(NOE )=21.440     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1582.154        E(kin)=762.634       temperature=951.115    |
 | Etotal =819.519    grad(E)=70.234     E(BOND)=272.568    E(ANGL)=410.246    |
 | E(IMPR)=75.721     E(VDW )=19.041     E(CDIH)=24.990     E(NOE )=16.953     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1614.579        E(kin)=848.535       temperature=1058.246   |
 | Etotal =766.044    grad(E)=64.562     E(BOND)=250.667    E(ANGL)=364.932    |
 | E(IMPR)=74.917     E(VDW )=20.774     E(CDIH)=27.047     E(NOE )=27.708     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1635.993        E(kin)=830.571       temperature=1035.842   |
 | Etotal =805.422    grad(E)=66.560     E(BOND)=261.439    E(ANGL)=417.101    |
 | E(IMPR)=64.840     E(VDW )=22.663     E(CDIH)=20.761     E(NOE )=18.618     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1637.758        E(kin)=847.792       temperature=1057.319   |
 | Etotal =789.967    grad(E)=63.326     E(BOND)=254.542    E(ANGL)=367.727    |
 | E(IMPR)=90.531     E(VDW )=23.922     E(CDIH)=31.204     E(NOE )=22.041     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1655.194        E(kin)=828.833       temperature=1033.675   |
 | Etotal =826.361    grad(E)=68.526     E(BOND)=290.914    E(ANGL)=386.345    |
 | E(IMPR)=77.372     E(VDW )=23.606     E(CDIH)=24.292     E(NOE )=23.832     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1633.087        E(kin)=771.558       temperature=962.244    |
 | Etotal =861.529    grad(E)=70.913     E(BOND)=310.132    E(ANGL)=408.435    |
 | E(IMPR)=65.473     E(VDW )=22.038     E(CDIH)=32.325     E(NOE )=23.126     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1591.889        E(kin)=807.682       temperature=1007.297   |
 | Etotal =784.207    grad(E)=64.212     E(BOND)=283.108    E(ANGL)=366.901    |
 | E(IMPR)=66.772     E(VDW )=20.340     E(CDIH)=31.365     E(NOE )=15.721     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1600.072        E(kin)=805.781       temperature=1004.926   |
 | Etotal =794.291    grad(E)=66.615     E(BOND)=295.647    E(ANGL)=349.188    |
 | E(IMPR)=75.676     E(VDW )=17.825     E(CDIH)=35.484     E(NOE )=20.471     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1630.110        E(kin)=841.652       temperature=1049.662   |
 | Etotal =788.457    grad(E)=62.843     E(BOND)=265.005    E(ANGL)=367.003    |
 | E(IMPR)=73.748     E(VDW )=17.015     E(CDIH)=41.694     E(NOE )=23.992     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1633.874        E(kin)=783.847       temperature=977.571    |
 | Etotal =850.027    grad(E)=69.028     E(BOND)=281.950    E(ANGL)=403.081    |
 | E(IMPR)=88.403     E(VDW )=15.450     E(CDIH)=43.034     E(NOE )=18.109     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1639.782        E(kin)=836.917       temperature=1043.756   |
 | Etotal =802.866    grad(E)=66.938     E(BOND)=249.433    E(ANGL)=384.970    |
 | E(IMPR)=82.575     E(VDW )=13.896     E(CDIH)=46.565     E(NOE )=25.428     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1607.772        E(kin)=859.440       temperature=1071.846   |
 | Etotal =748.332    grad(E)=67.061     E(BOND)=275.143    E(ANGL)=336.045    |
 | E(IMPR)=72.287     E(VDW )=13.589     E(CDIH)=30.170     E(NOE )=21.098     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1599.644        E(kin)=848.282       temperature=1057.931   |
 | Etotal =751.361    grad(E)=65.480     E(BOND)=270.189    E(ANGL)=345.751    |
 | E(IMPR)=70.796     E(VDW )=13.535     E(CDIH)=31.203     E(NOE )=19.887     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1612.609        E(kin)=808.445       temperature=1008.248   |
 | Etotal =804.164    grad(E)=68.642     E(BOND)=281.943    E(ANGL)=371.490    |
 | E(IMPR)=86.415     E(VDW )=12.851     E(CDIH)=32.978     E(NOE )=18.486     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1599.540        E(kin)=810.556       temperature=1010.881   |
 | Etotal =788.984    grad(E)=65.893     E(BOND)=250.056    E(ANGL)=370.932    |
 | E(IMPR)=96.305     E(VDW )=13.513     E(CDIH)=38.021     E(NOE )=20.157     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1633.490        E(kin)=803.416       temperature=1001.976   |
 | Etotal =830.075    grad(E)=70.032     E(BOND)=283.482    E(ANGL)=387.441    |
 | E(IMPR)=91.117     E(VDW )=15.321     E(CDIH)=37.804     E(NOE )=14.909     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1599.425        E(kin)=829.085       temperature=1033.989   |
 | Etotal =770.340    grad(E)=65.532     E(BOND)=273.782    E(ANGL)=352.448    |
 | E(IMPR)=77.212     E(VDW )=14.356     E(CDIH)=35.756     E(NOE )=16.786     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1598.220        E(kin)=797.547       temperature=994.656    |
 | Etotal =800.673    grad(E)=70.486     E(BOND)=266.455    E(ANGL)=392.366    |
 | E(IMPR)=82.712     E(VDW )=15.555     E(CDIH)=32.847     E(NOE )=10.738     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1618.807        E(kin)=845.126       temperature=1053.995   |
 | Etotal =773.680    grad(E)=64.530     E(BOND)=262.365    E(ANGL)=358.425    |
 | E(IMPR)=69.090     E(VDW )=16.725     E(CDIH)=43.923     E(NOE )=23.152     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1637.630        E(kin)=860.783       temperature=1073.521   |
 | Etotal =776.847    grad(E)=66.119     E(BOND)=278.141    E(ANGL)=356.547    |
 | E(IMPR)=81.052     E(VDW )=17.104     E(CDIH)=31.417     E(NOE )=12.586     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1594.299        E(kin)=783.870       temperature=977.599    |
 | Etotal =810.429    grad(E)=67.592     E(BOND)=277.450    E(ANGL)=401.155    |
 | E(IMPR)=67.279     E(VDW )=18.146     E(CDIH)=34.030     E(NOE )=12.369     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1612.797        E(kin)=787.938       temperature=982.672    |
 | Etotal =824.859    grad(E)=68.555     E(BOND)=284.995    E(ANGL)=390.088    |
 | E(IMPR)=71.698     E(VDW )=18.570     E(CDIH)=35.275     E(NOE )=24.232     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1594.712        E(kin)=812.715       temperature=1013.574   |
 | Etotal =781.997    grad(E)=64.085     E(BOND)=270.685    E(ANGL)=349.629    |
 | E(IMPR)=79.778     E(VDW )=19.984     E(CDIH)=41.991     E(NOE )=19.930     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1618.349        E(kin)=759.752       temperature=947.520    |
 | Etotal =858.598    grad(E)=68.407     E(BOND)=314.764    E(ANGL)=369.558    |
 | E(IMPR)=91.659     E(VDW )=20.201     E(CDIH)=34.347     E(NOE )=28.069     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1640.227        E(kin)=809.375       temperature=1009.408   |
 | Etotal =830.852    grad(E)=66.917     E(BOND)=269.054    E(ANGL)=379.780    |
 | E(IMPR)=96.168     E(VDW )=22.657     E(CDIH)=31.648     E(NOE )=31.545     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1637.457        E(kin)=821.371       temperature=1024.369   |
 | Etotal =816.086    grad(E)=69.261     E(BOND)=246.883    E(ANGL)=407.559    |
 | E(IMPR)=85.936     E(VDW )=21.890     E(CDIH)=38.376     E(NOE )=15.442     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1644.267        E(kin)=771.116       temperature=961.694    |
 | Etotal =873.151    grad(E)=68.709     E(BOND)=297.832    E(ANGL)=397.135    |
 | E(IMPR)=94.644     E(VDW )=21.389     E(CDIH)=39.810     E(NOE )=22.341     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1618.286        E(kin)=837.138       temperature=1044.033   |
 | Etotal =781.148    grad(E)=66.834     E(BOND)=279.352    E(ANGL)=353.983    |
 | E(IMPR)=76.919     E(VDW )=20.716     E(CDIH)=35.748     E(NOE )=14.430     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1633.747        E(kin)=814.965       temperature=1016.380   |
 | Etotal =818.782    grad(E)=68.172     E(BOND)=269.094    E(ANGL)=406.267    |
 | E(IMPR)=72.557     E(VDW )=19.338     E(CDIH)=37.242     E(NOE )=14.283     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1600.958        E(kin)=789.365       temperature=984.452    |
 | Etotal =811.593    grad(E)=70.068     E(BOND)=281.311    E(ANGL)=387.702    |
 | E(IMPR)=75.443     E(VDW )=20.169     E(CDIH)=31.946     E(NOE )=15.021     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1598.214        E(kin)=782.367       temperature=975.725    |
 | Etotal =815.847    grad(E)=69.830     E(BOND)=313.760    E(ANGL)=362.741    |
 | E(IMPR)=69.172     E(VDW )=20.023     E(CDIH)=30.091     E(NOE )=20.060     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1610.405        E(kin)=777.837       temperature=970.075    |
 | Etotal =832.568    grad(E)=69.225     E(BOND)=310.823    E(ANGL)=364.014    |
 | E(IMPR)=74.890     E(VDW )=21.899     E(CDIH)=36.232     E(NOE )=24.710     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1646.573        E(kin)=776.936       temperature=968.952    |
 | Etotal =869.637    grad(E)=69.687     E(BOND)=308.868    E(ANGL)=385.369    |
 | E(IMPR)=93.616     E(VDW )=24.226     E(CDIH)=33.253     E(NOE )=24.305     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1644.519        E(kin)=796.300       temperature=993.102    |
 | Etotal =848.219    grad(E)=68.298     E(BOND)=281.108    E(ANGL)=402.352    |
 | E(IMPR)=72.558     E(VDW )=25.074     E(CDIH)=43.185     E(NOE )=23.942     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1614.466        E(kin)=767.416       temperature=957.078    |
 | Etotal =847.050    grad(E)=70.473     E(BOND)=265.793    E(ANGL)=401.208    |
 | E(IMPR)=93.555     E(VDW )=25.712     E(CDIH)=39.057     E(NOE )=21.726     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1633.070        E(kin)=808.508       temperature=1008.327   |
 | Etotal =824.561    grad(E)=68.374     E(BOND)=293.660    E(ANGL)=374.701    |
 | E(IMPR)=75.413     E(VDW )=24.774     E(CDIH)=37.138     E(NOE )=18.875     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1618.187        E(kin)=729.343       temperature=909.596    |
 | Etotal =888.844    grad(E)=70.398     E(BOND)=330.607    E(ANGL)=378.617    |
 | E(IMPR)=99.494     E(VDW )=22.611     E(CDIH)=43.027     E(NOE )=14.489     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1624.996        E(kin)=766.460       temperature=955.887    |
 | Etotal =858.536    grad(E)=70.118     E(BOND)=305.574    E(ANGL)=392.020    |
 | E(IMPR)=75.617     E(VDW )=21.802     E(CDIH)=48.531     E(NOE )=14.993     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1630.305        E(kin)=786.754       temperature=981.196    |
 | Etotal =843.550    grad(E)=70.355     E(BOND)=268.720    E(ANGL)=394.020    |
 | E(IMPR)=102.248    E(VDW )=19.632     E(CDIH)=43.379     E(NOE )=15.552     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1610.939        E(kin)=808.951       temperature=1008.879   |
 | Etotal =801.987    grad(E)=68.545     E(BOND)=284.967    E(ANGL)=362.257    |
 | E(IMPR)=77.390     E(VDW )=18.966     E(CDIH)=44.941     E(NOE )=13.467     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1618.507        E(kin)=746.219       temperature=930.644    |
 | Etotal =872.287    grad(E)=73.411     E(BOND)=334.821    E(ANGL)=396.216    |
 | E(IMPR)=67.912     E(VDW )=19.278     E(CDIH)=36.679     E(NOE )=17.382     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1611.134        E(kin)=794.392       temperature=990.722    |
 | Etotal =816.742    grad(E)=68.853     E(BOND)=321.010    E(ANGL)=337.683    |
 | E(IMPR)=84.077     E(VDW )=19.068     E(CDIH)=34.145     E(NOE )=20.759     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1625.567        E(kin)=865.802       temperature=1079.780   |
 | Etotal =759.766    grad(E)=64.844     E(BOND)=250.420    E(ANGL)=374.122    |
 | E(IMPR)=72.356     E(VDW )=19.286     E(CDIH)=27.591     E(NOE )=15.990     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1599.136        E(kin)=794.721       temperature=991.132    |
 | Etotal =804.415    grad(E)=67.406     E(BOND)=302.173    E(ANGL)=352.156    |
 | E(IMPR)=86.668     E(VDW )=19.057     E(CDIH)=26.126     E(NOE )=18.235     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1588.651        E(kin)=807.954       temperature=1007.635   |
 | Etotal =780.697    grad(E)=67.359     E(BOND)=257.115    E(ANGL)=390.941    |
 | E(IMPR)=82.120     E(VDW )=20.463     E(CDIH)=20.988     E(NOE )=9.070      |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2874.388        E(kin)=797.240       temperature=994.273    |
 | Etotal =2077.148   grad(E)=150.746    E(BOND)=287.707    E(ANGL)=905.446    |
 | E(IMPR)=830.103    E(VDW )=21.897     E(CDIH)=19.363     E(NOE )=12.632     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1821.096        E(kin)=854.250       temperature=1065.373   |
 | Etotal =966.846    grad(E)=104.798    E(BOND)=288.246    E(ANGL)=433.817    |
 | E(IMPR)=170.391    E(VDW )=23.334     E(CDIH)=32.389     E(NOE )=18.670     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1740.013        E(kin)=809.568       temperature=1009.648   |
 | Etotal =930.445    grad(E)=98.801     E(BOND)=263.359    E(ANGL)=431.608    |
 | E(IMPR)=159.999    E(VDW )=21.994     E(CDIH)=40.410     E(NOE )=13.076     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1734.612        E(kin)=818.006       temperature=1020.171   |
 | Etotal =916.606    grad(E)=98.650     E(BOND)=289.503    E(ANGL)=390.864    |
 | E(IMPR)=149.995    E(VDW )=20.603     E(CDIH)=39.415     E(NOE )=26.226     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1717.712        E(kin)=824.053       temperature=1027.713   |
 | Etotal =893.660    grad(E)=98.401     E(BOND)=271.140    E(ANGL)=436.610    |
 | E(IMPR)=110.925    E(VDW )=19.453     E(CDIH)=41.194     E(NOE )=14.338     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1708.604        E(kin)=806.656       temperature=1006.016   |
 | Etotal =901.948    grad(E)=98.184     E(BOND)=227.204    E(ANGL)=447.157    |
 | E(IMPR)=147.045    E(VDW )=19.170     E(CDIH)=39.680     E(NOE )=21.692     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1715.494        E(kin)=820.889       temperature=1023.767   |
 | Etotal =894.605    grad(E)=99.510     E(BOND)=241.783    E(ANGL)=459.656    |
 | E(IMPR)=125.046    E(VDW )=20.459     E(CDIH)=34.303     E(NOE )=13.358     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1741.513        E(kin)=813.398       temperature=1014.424   |
 | Etotal =928.115    grad(E)=104.077    E(BOND)=310.958    E(ANGL)=404.896    |
 | E(IMPR)=133.321    E(VDW )=20.559     E(CDIH)=38.011     E(NOE )=20.371     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1754.960        E(kin)=845.827       temperature=1054.869   |
 | Etotal =909.133    grad(E)=101.254    E(BOND)=319.300    E(ANGL)=358.014    |
 | E(IMPR)=149.791    E(VDW )=18.955     E(CDIH)=47.254     E(NOE )=15.818     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1723.667        E(kin)=797.493       temperature=994.590    |
 | Etotal =926.174    grad(E)=101.938    E(BOND)=292.025    E(ANGL)=404.131    |
 | E(IMPR)=145.545    E(VDW )=19.511     E(CDIH)=47.740     E(NOE )=17.222     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1729.198        E(kin)=795.539       temperature=992.152    |
 | Etotal =933.659    grad(E)=97.046     E(BOND)=276.652    E(ANGL)=458.179    |
 | E(IMPR)=116.601    E(VDW )=20.409     E(CDIH)=44.554     E(NOE )=17.263     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1719.878        E(kin)=779.480       temperature=972.124    |
 | Etotal =940.398    grad(E)=101.120    E(BOND)=311.124    E(ANGL)=429.477    |
 | E(IMPR)=124.689    E(VDW )=19.465     E(CDIH)=39.304     E(NOE )=16.339     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1718.186        E(kin)=778.545       temperature=970.958    |
 | Etotal =939.641    grad(E)=100.231    E(BOND)=318.994    E(ANGL)=397.345    |
 | E(IMPR)=132.228    E(VDW )=19.029     E(CDIH)=49.716     E(NOE )=22.330     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1733.537        E(kin)=782.444       temperature=975.821    |
 | Etotal =951.092    grad(E)=102.181    E(BOND)=310.957    E(ANGL)=430.710    |
 | E(IMPR)=122.936    E(VDW )=19.065     E(CDIH)=47.823     E(NOE )=19.602     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1704.972        E(kin)=856.927       temperature=1068.712   |
 | Etotal =848.045    grad(E)=93.695     E(BOND)=287.902    E(ANGL)=392.961    |
 | E(IMPR)=94.403     E(VDW )=18.884     E(CDIH)=42.953     E(NOE )=10.942     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1730.474        E(kin)=805.321       temperature=1004.352   |
 | Etotal =925.153    grad(E)=100.681    E(BOND)=271.313    E(ANGL)=450.240    |
 | E(IMPR)=115.760    E(VDW )=18.314     E(CDIH)=43.690     E(NOE )=25.835     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1714.757        E(kin)=810.341       temperature=1010.613   |
 | Etotal =904.416    grad(E)=99.061     E(BOND)=297.510    E(ANGL)=415.387    |
 | E(IMPR)=109.462    E(VDW )=17.600     E(CDIH)=43.242     E(NOE )=21.214     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1709.360        E(kin)=783.917       temperature=977.658    |
 | Etotal =925.443    grad(E)=101.254    E(BOND)=303.636    E(ANGL)=417.807    |
 | E(IMPR)=127.448    E(VDW )=18.386     E(CDIH)=39.600     E(NOE )=18.566     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1733.464        E(kin)=802.993       temperature=1001.448   |
 | Etotal =930.471    grad(E)=98.845     E(BOND)=308.522    E(ANGL)=430.534    |
 | E(IMPR)=115.522    E(VDW )=18.226     E(CDIH)=38.262     E(NOE )=19.405     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1710.508        E(kin)=809.860       temperature=1010.013   |
 | Etotal =900.648    grad(E)=97.665     E(BOND)=306.553    E(ANGL)=418.174    |
 | E(IMPR)=107.452    E(VDW )=17.861     E(CDIH)=34.077     E(NOE )=16.532     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1707.661        E(kin)=862.738       temperature=1075.960   |
 | Etotal =844.922    grad(E)=95.821     E(BOND)=284.229    E(ANGL)=396.318    |
 | E(IMPR)=96.072     E(VDW )=18.977     E(CDIH)=33.979     E(NOE )=15.348     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1707.276        E(kin)=838.359       temperature=1045.555   |
 | Etotal =868.916    grad(E)=94.664     E(BOND)=290.647    E(ANGL)=396.484    |
 | E(IMPR)=113.108    E(VDW )=20.938     E(CDIH)=32.588     E(NOE )=15.152     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1703.971        E(kin)=756.255       temperature=943.159    |
 | Etotal =947.716    grad(E)=100.617    E(BOND)=326.935    E(ANGL)=424.245    |
 | E(IMPR)=123.368    E(VDW )=21.267     E(CDIH)=30.419     E(NOE )=21.483     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1731.628        E(kin)=819.917       temperature=1022.555   |
 | Etotal =911.711    grad(E)=99.528     E(BOND)=307.207    E(ANGL)=415.233    |
 | E(IMPR)=110.004    E(VDW )=22.582     E(CDIH)=37.933     E(NOE )=18.753     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1736.832        E(kin)=786.979       temperature=981.477    |
 | Etotal =949.853    grad(E)=98.365     E(BOND)=293.579    E(ANGL)=452.343    |
 | E(IMPR)=117.772    E(VDW )=22.893     E(CDIH)=38.151     E(NOE )=25.114     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1731.813        E(kin)=829.587       temperature=1034.616   |
 | Etotal =902.225    grad(E)=98.826     E(BOND)=281.157    E(ANGL)=449.784    |
 | E(IMPR)=91.257     E(VDW )=21.443     E(CDIH)=32.786     E(NOE )=25.798     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1712.168        E(kin)=778.075       temperature=970.372    |
 | Etotal =934.093    grad(E)=99.858     E(BOND)=353.876    E(ANGL)=377.183    |
 | E(IMPR)=133.427    E(VDW )=20.219     E(CDIH)=27.355     E(NOE )=22.033     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1695.476        E(kin)=840.433       temperature=1048.141   |
 | Etotal =855.043    grad(E)=94.874     E(BOND)=293.455    E(ANGL)=368.853    |
 | E(IMPR)=119.837    E(VDW )=21.523     E(CDIH)=34.243     E(NOE )=17.133     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1709.869        E(kin)=822.768       temperature=1026.110   |
 | Etotal =887.101    grad(E)=95.982     E(BOND)=282.415    E(ANGL)=407.442    |
 | E(IMPR)=123.456    E(VDW )=20.786     E(CDIH)=32.422     E(NOE )=20.580     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1726.866        E(kin)=742.431       temperature=925.919    |
 | Etotal =984.435    grad(E)=101.344    E(BOND)=297.964    E(ANGL)=480.953    |
 | E(IMPR)=119.884    E(VDW )=19.612     E(CDIH)=37.378     E(NOE )=28.644     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1735.948        E(kin)=783.546       temperature=977.195    |
 | Etotal =952.402    grad(E)=102.657    E(BOND)=308.569    E(ANGL)=449.925    |
 | E(IMPR)=112.774    E(VDW )=17.754     E(CDIH)=33.828     E(NOE )=29.551     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1685.127        E(kin)=817.255       temperature=1019.235   |
 | Etotal =867.872    grad(E)=97.347     E(BOND)=296.612    E(ANGL)=403.670    |
 | E(IMPR)=99.463     E(VDW )=17.972     E(CDIH)=32.195     E(NOE )=17.960     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1696.258        E(kin)=804.331       temperature=1003.117   |
 | Etotal =891.928    grad(E)=100.234    E(BOND)=330.217    E(ANGL)=383.199    |
 | E(IMPR)=107.768    E(VDW )=17.832     E(CDIH)=36.655     E(NOE )=16.256     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1736.284        E(kin)=747.810       temperature=932.627    |
 | Etotal =988.474    grad(E)=101.228    E(BOND)=349.594    E(ANGL)=442.318    |
 | E(IMPR)=111.426    E(VDW )=17.422     E(CDIH)=42.281     E(NOE )=25.433     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1723.120        E(kin)=808.312       temperature=1008.083   |
 | Etotal =914.808    grad(E)=97.571     E(BOND)=291.445    E(ANGL)=437.743    |
 | E(IMPR)=103.841    E(VDW )=18.280     E(CDIH)=46.754     E(NOE )=16.744     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1725.338        E(kin)=803.477       temperature=1002.052   |
 | Etotal =921.862    grad(E)=99.940     E(BOND)=282.872    E(ANGL)=418.620    |
 | E(IMPR)=126.905    E(VDW )=17.825     E(CDIH)=42.344     E(NOE )=33.296     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1706.680        E(kin)=806.187       temperature=1005.432   |
 | Etotal =900.493    grad(E)=94.189     E(BOND)=281.181    E(ANGL)=424.400    |
 | E(IMPR)=113.496    E(VDW )=18.414     E(CDIH)=44.432     E(NOE )=18.570     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1694.671        E(kin)=776.062       temperature=967.862    |
 | Etotal =918.609    grad(E)=98.103     E(BOND)=297.306    E(ANGL)=426.477    |
 | E(IMPR)=114.383    E(VDW )=17.186     E(CDIH)=36.535     E(NOE )=26.723     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1722.127        E(kin)=791.290       temperature=986.853    |
 | Etotal =930.837    grad(E)=102.180    E(BOND)=308.011    E(ANGL)=445.884    |
 | E(IMPR)=105.010    E(VDW )=19.053     E(CDIH)=34.303     E(NOE )=18.576     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1734.941        E(kin)=804.669       temperature=1003.539   |
 | Etotal =930.272    grad(E)=98.766     E(BOND)=316.891    E(ANGL)=423.659    |
 | E(IMPR)=111.462    E(VDW )=18.727     E(CDIH)=39.524     E(NOE )=20.009     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1710.121        E(kin)=827.679       temperature=1032.235   |
 | Etotal =882.442    grad(E)=95.225     E(BOND)=253.255    E(ANGL)=465.767    |
 | E(IMPR)=94.603     E(VDW )=18.801     E(CDIH)=34.156     E(NOE )=15.860     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1710.969        E(kin)=794.849       temperature=991.292    |
 | Etotal =916.120    grad(E)=100.277    E(BOND)=296.624    E(ANGL)=439.189    |
 | E(IMPR)=108.042    E(VDW )=18.481     E(CDIH)=38.612     E(NOE )=15.172     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1713.828        E(kin)=792.495       temperature=988.356    |
 | Etotal =921.333    grad(E)=96.394     E(BOND)=303.920    E(ANGL)=447.301    |
 | E(IMPR)=104.385    E(VDW )=15.904     E(CDIH)=38.655     E(NOE )=11.167     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1707.725        E(kin)=833.197       temperature=1039.117   |
 | Etotal =874.528    grad(E)=92.466     E(BOND)=292.749    E(ANGL)=394.983    |
 | E(IMPR)=110.805    E(VDW )=15.798     E(CDIH)=43.484     E(NOE )=16.709     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1702.795        E(kin)=792.891       temperature=988.849    |
 | Etotal =909.905    grad(E)=96.302     E(BOND)=303.950    E(ANGL)=418.372    |
 | E(IMPR)=105.298    E(VDW )=16.303     E(CDIH)=44.217     E(NOE )=21.765     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1707.577        E(kin)=810.798       temperature=1011.182   |
 | Etotal =896.779    grad(E)=97.874     E(BOND)=319.054    E(ANGL)=384.328    |
 | E(IMPR)=115.219    E(VDW )=15.773     E(CDIH)=44.197     E(NOE )=18.209     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1693.274        E(kin)=776.972       temperature=968.996    |
 | Etotal =916.302    grad(E)=96.879     E(BOND)=288.004    E(ANGL)=432.887    |
 | E(IMPR)=124.452    E(VDW )=15.663     E(CDIH)=36.428     E(NOE )=18.867     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1722.537        E(kin)=822.117       temperature=1025.299   |
 | Etotal =900.420    grad(E)=94.602     E(BOND)=281.698    E(ANGL)=437.456    |
 | E(IMPR)=102.570    E(VDW )=17.039     E(CDIH)=41.156     E(NOE )=20.501     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1718.870        E(kin)=792.529       temperature=988.399    |
 | Etotal =926.341    grad(E)=97.737     E(BOND)=301.314    E(ANGL)=457.193    |
 | E(IMPR)=85.218     E(VDW )=17.845     E(CDIH)=40.602     E(NOE )=24.170     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1721.585        E(kin)=775.203       temperature=966.791    |
 | Etotal =946.381    grad(E)=98.324     E(BOND)=299.863    E(ANGL)=462.909    |
 | E(IMPR)=102.028    E(VDW )=18.667     E(CDIH)=35.044     E(NOE )=27.869     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1721.636        E(kin)=806.735       temperature=1006.115   |
 | Etotal =914.901    grad(E)=97.233     E(BOND)=314.279    E(ANGL)=408.446    |
 | E(IMPR)=122.120    E(VDW )=17.739     E(CDIH)=31.500     E(NOE )=20.817     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1690.609        E(kin)=803.048       temperature=1001.517   |
 | Etotal =887.561    grad(E)=97.811     E(BOND)=322.035    E(ANGL)=421.125    |
 | E(IMPR)=82.911     E(VDW )=17.391     E(CDIH)=27.242     E(NOE )=16.857     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1695.880        E(kin)=817.724       temperature=1019.820   |
 | Etotal =878.157    grad(E)=99.581     E(BOND)=281.060    E(ANGL)=417.743    |
 | E(IMPR)=117.084    E(VDW )=15.417     E(CDIH)=29.386     E(NOE )=17.467     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1688.971        E(kin)=834.407       temperature=1040.627   |
 | Etotal =854.564    grad(E)=92.764     E(BOND)=277.200    E(ANGL)=431.246    |
 | E(IMPR)=79.513     E(VDW )=14.519     E(CDIH)=30.033     E(NOE )=22.053     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1728.189        E(kin)=785.960       temperature=980.206    |
 | Etotal =942.229    grad(E)=101.006    E(BOND)=299.851    E(ANGL)=479.154    |
 | E(IMPR)=95.549     E(VDW )=15.094     E(CDIH)=40.981     E(NOE )=11.600     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1718.194        E(kin)=820.332       temperature=1023.072   |
 | Etotal =897.862    grad(E)=97.540     E(BOND)=244.495    E(ANGL)=465.721    |
 | E(IMPR)=103.902    E(VDW )=15.977     E(CDIH)=50.727     E(NOE )=17.040     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1708.803        E(kin)=809.447       temperature=1009.498   |
 | Etotal =899.356    grad(E)=97.945     E(BOND)=255.935    E(ANGL)=456.145    |
 | E(IMPR)=109.736    E(VDW )=14.268     E(CDIH)=39.695     E(NOE )=23.577     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1713.105        E(kin)=768.404       temperature=958.311    |
 | Etotal =944.701    grad(E)=99.920     E(BOND)=300.770    E(ANGL)=415.206    |
 | E(IMPR)=145.347    E(VDW )=16.028     E(CDIH)=36.300     E(NOE )=31.049     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1708.610        E(kin)=818.126       temperature=1020.322   |
 | Etotal =890.484    grad(E)=97.777     E(BOND)=299.116    E(ANGL)=413.369    |
 | E(IMPR)=110.438    E(VDW )=16.088     E(CDIH)=36.135     E(NOE )=15.338     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1736.211        E(kin)=820.094       temperature=1022.776   |
 | Etotal =916.117    grad(E)=99.614     E(BOND)=291.701    E(ANGL)=412.203    |
 | E(IMPR)=130.444    E(VDW )=16.584     E(CDIH)=43.021     E(NOE )=22.164     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1711.754        E(kin)=802.990       temperature=1001.445   |
 | Etotal =908.764    grad(E)=99.990     E(BOND)=316.611    E(ANGL)=405.362    |
 | E(IMPR)=109.559    E(VDW )=15.692     E(CDIH)=30.489     E(NOE )=31.051     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1704.286        E(kin)=835.308       temperature=1041.750   |
 | Etotal =868.978    grad(E)=98.742     E(BOND)=269.451    E(ANGL)=428.381    |
 | E(IMPR)=101.129    E(VDW )=15.303     E(CDIH)=24.211     E(NOE )=30.503     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1711.945        E(kin)=775.480       temperature=967.136    |
 | Etotal =936.465    grad(E)=102.189    E(BOND)=293.724    E(ANGL)=450.863    |
 | E(IMPR)=126.553    E(VDW )=16.890     E(CDIH)=25.136     E(NOE )=23.299     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1696.644        E(kin)=757.185       temperature=944.319    |
 | Etotal =939.459    grad(E)=100.531    E(BOND)=328.287    E(ANGL)=424.964    |
 | E(IMPR)=110.792    E(VDW )=17.506     E(CDIH)=37.453     E(NOE )=20.457     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1710.629        E(kin)=781.947       temperature=975.201    |
 | Etotal =928.683    grad(E)=101.422    E(BOND)=300.646    E(ANGL)=444.350    |
 | E(IMPR)=103.319    E(VDW )=17.277     E(CDIH)=30.102     E(NOE )=32.988     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1715.605        E(kin)=788.450       temperature=983.312    |
 | Etotal =927.154    grad(E)=103.108    E(BOND)=304.981    E(ANGL)=442.093    |
 | E(IMPR)=109.885    E(VDW )=17.767     E(CDIH)=34.487     E(NOE )=17.941     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1718.311        E(kin)=828.014       temperature=1032.653   |
 | Etotal =890.297    grad(E)=98.931     E(BOND)=275.693    E(ANGL)=414.668    |
 | E(IMPR)=126.681    E(VDW )=19.382     E(CDIH)=34.246     E(NOE )=19.628     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1689.550        E(kin)=835.820       temperature=1042.388   |
 | Etotal =853.730    grad(E)=96.493     E(BOND)=260.733    E(ANGL)=414.043    |
 | E(IMPR)=111.839    E(VDW )=19.376     E(CDIH)=34.544     E(NOE )=13.195     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1720.778        E(kin)=776.957       temperature=968.978    |
 | Etotal =943.821    grad(E)=104.754    E(BOND)=275.960    E(ANGL)=458.884    |
 | E(IMPR)=128.270    E(VDW )=20.092     E(CDIH)=30.669     E(NOE )=29.947     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1732.302        E(kin)=778.238       temperature=970.575    |
 | Etotal =954.064    grad(E)=99.403     E(BOND)=325.466    E(ANGL)=425.403    |
 | E(IMPR)=120.409    E(VDW )=21.404     E(CDIH)=32.759     E(NOE )=28.623     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1709.248        E(kin)=801.954       temperature=1000.152   |
 | Etotal =907.294    grad(E)=98.622     E(BOND)=273.912    E(ANGL)=430.399    |
 | E(IMPR)=123.398    E(VDW )=20.033     E(CDIH)=38.352     E(NOE )=21.200     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1713.076        E(kin)=783.896       temperature=977.631    |
 | Etotal =929.180    grad(E)=98.608     E(BOND)=277.517    E(ANGL)=448.261    |
 | E(IMPR)=130.951    E(VDW )=18.884     E(CDIH)=34.606     E(NOE )=18.960     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1703.317        E(kin)=817.005       temperature=1018.923   |
 | Etotal =886.312    grad(E)=98.444     E(BOND)=317.674    E(ANGL)=393.301    |
 | E(IMPR)=109.805    E(VDW )=17.869     E(CDIH)=28.426     E(NOE )=19.237     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1708.551        E(kin)=773.273       temperature=964.383    |
 | Etotal =935.278    grad(E)=100.556    E(BOND)=302.153    E(ANGL)=455.062    |
 | E(IMPR)=118.547    E(VDW )=17.679     E(CDIH)=28.900     E(NOE )=12.937     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1702.041        E(kin)=756.965       temperature=944.045    |
 | Etotal =945.076    grad(E)=100.635    E(BOND)=344.606    E(ANGL)=407.417    |
 | E(IMPR)=122.380    E(VDW )=15.680     E(CDIH)=34.792     E(NOE )=20.202     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1728.832        E(kin)=814.326       temperature=1015.583   |
 | Etotal =914.506    grad(E)=102.101    E(BOND)=282.236    E(ANGL)=412.669    |
 | E(IMPR)=146.659    E(VDW )=15.446     E(CDIH)=36.459     E(NOE )=21.037     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1718.008        E(kin)=791.149       temperature=986.678    |
 | Etotal =926.859    grad(E)=100.908    E(BOND)=270.810    E(ANGL)=449.727    |
 | E(IMPR)=139.464    E(VDW )=16.865     E(CDIH)=33.990     E(NOE )=16.004     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1722.491        E(kin)=775.843       temperature=967.589    |
 | Etotal =946.648    grad(E)=105.288    E(BOND)=298.969    E(ANGL)=424.798    |
 | E(IMPR)=157.447    E(VDW )=17.875     E(CDIH)=30.511     E(NOE )=17.048     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1712.860        E(kin)=784.383       temperature=978.239    |
 | Etotal =928.477    grad(E)=101.178    E(BOND)=300.061    E(ANGL)=407.756    |
 | E(IMPR)=139.727    E(VDW )=20.415     E(CDIH)=36.107     E(NOE )=24.411     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1722.486        E(kin)=824.620       temperature=1028.421   |
 | Etotal =897.866    grad(E)=98.322     E(BOND)=268.266    E(ANGL)=426.741    |
 | E(IMPR)=119.942    E(VDW )=19.502     E(CDIH)=44.951     E(NOE )=18.464     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1717.055        E(kin)=806.134       temperature=1005.366   |
 | Etotal =910.920    grad(E)=102.125    E(BOND)=277.591    E(ANGL)=415.818    |
 | E(IMPR)=138.773    E(VDW )=19.642     E(CDIH)=43.617     E(NOE )=15.480     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1749.353        E(kin)=805.015       temperature=1003.970   |
 | Etotal =944.339    grad(E)=104.808    E(BOND)=303.998    E(ANGL)=403.452    |
 | E(IMPR)=149.524    E(VDW )=20.823     E(CDIH)=39.103     E(NOE )=27.438     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1754.674        E(kin)=791.041       temperature=986.543    |
 | Etotal =963.632    grad(E)=108.579    E(BOND)=318.385    E(ANGL)=422.500    |
 | E(IMPR)=129.939    E(VDW )=20.859     E(CDIH)=42.341     E(NOE )=29.608     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1727.011        E(kin)=828.862       temperature=1033.711   |
 | Etotal =898.149    grad(E)=103.475    E(BOND)=262.018    E(ANGL)=443.723    |
 | E(IMPR)=121.944    E(VDW )=19.208     E(CDIH)=35.768     E(NOE )=15.487     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1708.429        E(kin)=857.643       temperature=1069.605   |
 | Etotal =850.786    grad(E)=101.159    E(BOND)=294.856    E(ANGL)=357.810    |
 | E(IMPR)=126.411    E(VDW )=19.471     E(CDIH)=28.486     E(NOE )=23.753     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1699.426        E(kin)=827.678       temperature=1032.234   |
 | Etotal =871.749    grad(E)=100.760    E(BOND)=266.245    E(ANGL)=413.556    |
 | E(IMPR)=122.404    E(VDW )=17.285     E(CDIH)=34.486     E(NOE )=17.771     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1736.111        E(kin)=821.950       temperature=1025.091   |
 | Etotal =914.161    grad(E)=104.420    E(BOND)=321.364    E(ANGL)=379.500    |
 | E(IMPR)=146.879    E(VDW )=15.557     E(CDIH)=30.976     E(NOE )=19.885     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1732.468        E(kin)=816.281       temperature=1018.021   |
 | Etotal =916.187    grad(E)=107.168    E(BOND)=256.655    E(ANGL)=439.356    |
 | E(IMPR)=151.281    E(VDW )=14.502     E(CDIH)=28.755     E(NOE )=25.638     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1715.653        E(kin)=784.974       temperature=978.976    |
 | Etotal =930.679    grad(E)=99.080     E(BOND)=349.383    E(ANGL)=413.188    |
 | E(IMPR)=103.712    E(VDW )=15.158     E(CDIH)=33.315     E(NOE )=15.923     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1737.876        E(kin)=775.078       temperature=966.634    |
 | Etotal =962.798    grad(E)=107.519    E(BOND)=347.552    E(ANGL)=397.563    |
 | E(IMPR)=144.871    E(VDW )=15.305     E(CDIH)=37.837     E(NOE )=19.670     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1732.049        E(kin)=756.332       temperature=943.255    |
 | Etotal =975.717    grad(E)=108.745    E(BOND)=300.256    E(ANGL)=478.696    |
 | E(IMPR)=129.953    E(VDW )=14.276     E(CDIH)=35.362     E(NOE )=17.174     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1714.071        E(kin)=777.163       temperature=969.234    |
 | Etotal =936.908    grad(E)=103.778    E(BOND)=321.618    E(ANGL)=461.305    |
 | E(IMPR)=96.158     E(VDW )=13.616     E(CDIH)=21.313     E(NOE )=22.898     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1726.288        E(kin)=771.585       temperature=962.279    |
 | Etotal =954.702    grad(E)=104.648    E(BOND)=272.142    E(ANGL)=498.196    |
 | E(IMPR)=114.585    E(VDW )=12.924     E(CDIH)=25.392     E(NOE )=31.464     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1706.138        E(kin)=796.183       temperature=992.956    |
 | Etotal =909.955    grad(E)=100.752    E(BOND)=310.360    E(ANGL)=426.098    |
 | E(IMPR)=110.077    E(VDW )=12.961     E(CDIH)=32.711     E(NOE )=17.748     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1721.846        E(kin)=818.537       temperature=1020.835   |
 | Etotal =903.309    grad(E)=100.912    E(BOND)=303.171    E(ANGL)=399.852    |
 | E(IMPR)=128.462    E(VDW )=13.862     E(CDIH)=32.384     E(NOE )=25.578     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1731.434        E(kin)=788.216       temperature=983.019    |
 | Etotal =943.218    grad(E)=104.484    E(BOND)=317.649    E(ANGL)=423.944    |
 | E(IMPR)=132.600    E(VDW )=14.185     E(CDIH)=41.851     E(NOE )=12.989     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1742.845        E(kin)=801.276       temperature=999.307    |
 | Etotal =941.569    grad(E)=102.426    E(BOND)=287.364    E(ANGL)=449.619    |
 | E(IMPR)=129.955    E(VDW )=15.322     E(CDIH)=44.086     E(NOE )=15.224     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1705.864        E(kin)=793.427       temperature=989.519    |
 | Etotal =912.437    grad(E)=103.996    E(BOND)=278.082    E(ANGL)=434.592    |
 | E(IMPR)=127.125    E(VDW )=14.557     E(CDIH)=43.216     E(NOE )=14.865     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1717.487        E(kin)=834.138       temperature=1040.290   |
 | Etotal =883.349    grad(E)=104.773    E(BOND)=268.087    E(ANGL)=430.110    |
 | E(IMPR)=113.310    E(VDW )=13.879     E(CDIH)=42.831     E(NOE )=15.132     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1697.746        E(kin)=811.905       temperature=1012.563   |
 | Etotal =885.841    grad(E)=99.053     E(BOND)=286.632    E(ANGL)=420.911    |
 | E(IMPR)=103.099    E(VDW )=14.239     E(CDIH)=43.265     E(NOE )=17.695     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1713.730        E(kin)=817.657       temperature=1019.736   |
 | Etotal =896.074    grad(E)=102.291    E(BOND)=273.512    E(ANGL)=442.921    |
 | E(IMPR)=111.109    E(VDW )=15.704     E(CDIH)=39.010     E(NOE )=13.818     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1735.200        E(kin)=834.929       temperature=1041.278   |
 | Etotal =900.271    grad(E)=103.499    E(BOND)=269.859    E(ANGL)=434.049    |
 | E(IMPR)=108.249    E(VDW )=17.061     E(CDIH)=43.757     E(NOE )=27.296     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1735.711        E(kin)=806.665       temperature=1006.029   |
 | Etotal =929.045    grad(E)=104.231    E(BOND)=290.164    E(ANGL)=455.585    |
 | E(IMPR)=106.207    E(VDW )=16.508     E(CDIH)=40.461     E(NOE )=20.120     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1719.726        E(kin)=819.394       temperature=1021.903   |
 | Etotal =900.331    grad(E)=104.285    E(BOND)=276.426    E(ANGL)=439.022    |
 | E(IMPR)=99.958     E(VDW )=17.654     E(CDIH)=36.531     E(NOE )=30.740     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1732.781        E(kin)=808.879       temperature=1008.790   |
 | Etotal =923.902    grad(E)=105.241    E(BOND)=297.951    E(ANGL)=448.031    |
 | E(IMPR)=103.128    E(VDW )=16.272     E(CDIH)=33.012     E(NOE )=25.507     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1686.349        E(kin)=784.816       temperature=978.779    |
 | Etotal =901.533    grad(E)=100.432    E(BOND)=322.878    E(ANGL)=415.798    |
 | E(IMPR)=102.368    E(VDW )=16.496     E(CDIH)=24.702     E(NOE )=19.292     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1720.027        E(kin)=836.453       temperature=1043.177   |
 | Etotal =883.574    grad(E)=105.961    E(BOND)=277.421    E(ANGL)=430.450    |
 | E(IMPR)=109.987    E(VDW )=16.991     E(CDIH)=36.174     E(NOE )=12.552     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1715.934        E(kin)=795.541       temperature=992.154    |
 | Etotal =920.394    grad(E)=104.955    E(BOND)=307.526    E(ANGL)=451.799    |
 | E(IMPR)=90.604     E(VDW )=17.363     E(CDIH)=38.502     E(NOE )=14.600     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1723.846        E(kin)=746.232       temperature=930.660    |
 | Etotal =977.614    grad(E)=106.781    E(BOND)=333.682    E(ANGL)=448.210    |
 | E(IMPR)=126.108    E(VDW )=16.262     E(CDIH)=30.313     E(NOE )=23.039     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1712.260        E(kin)=795.525       temperature=992.135    |
 | Etotal =916.735    grad(E)=107.771    E(BOND)=299.082    E(ANGL)=450.814    |
 | E(IMPR)=101.534    E(VDW )=16.157     E(CDIH)=35.039     E(NOE )=14.109     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1702.043        E(kin)=791.575       temperature=987.208    |
 | Etotal =910.469    grad(E)=102.787    E(BOND)=271.942    E(ANGL)=458.869    |
 | E(IMPR)=113.047    E(VDW )=15.268     E(CDIH)=34.918     E(NOE )=16.424     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1745.865        E(kin)=787.763       temperature=982.454    |
 | Etotal =958.102    grad(E)=108.402    E(BOND)=287.065    E(ANGL)=464.088    |
 | E(IMPR)=128.867    E(VDW )=16.872     E(CDIH)=32.576     E(NOE )=28.635     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1702.304        E(kin)=799.256       temperature=996.787    |
 | Etotal =903.048    grad(E)=105.201    E(BOND)=255.508    E(ANGL)=479.326    |
 | E(IMPR)=98.631     E(VDW )=17.841     E(CDIH)=29.329     E(NOE )=22.413     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1745.627        E(kin)=720.214       temperature=898.211    |
 | Etotal =1025.414   grad(E)=109.309    E(BOND)=343.982    E(ANGL)=498.919    |
 | E(IMPR)=104.339    E(VDW )=21.051     E(CDIH)=27.374     E(NOE )=29.749     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1757.700        E(kin)=813.469       temperature=1014.513   |
 | Etotal =944.231    grad(E)=109.646    E(BOND)=333.891    E(ANGL)=412.739    |
 | E(IMPR)=114.741    E(VDW )=21.758     E(CDIH)=30.695     E(NOE )=30.408     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1718.253        E(kin)=803.510       temperature=1002.093   |
 | Etotal =914.743    grad(E)=106.591    E(BOND)=290.188    E(ANGL)=437.106    |
 | E(IMPR)=119.135    E(VDW )=21.007     E(CDIH)=32.142     E(NOE )=15.165     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1725.788        E(kin)=816.531       temperature=1018.332   |
 | Etotal =909.257    grad(E)=102.451    E(BOND)=263.769    E(ANGL)=441.484    |
 | E(IMPR)=111.110    E(VDW )=21.593     E(CDIH)=41.265     E(NOE )=30.035     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1746.346        E(kin)=787.769       temperature=982.462    |
 | Etotal =958.577    grad(E)=110.506    E(BOND)=321.242    E(ANGL)=447.506    |
 | E(IMPR)=114.252    E(VDW )=21.026     E(CDIH)=34.934     E(NOE )=19.617     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1741.550        E(kin)=846.391       temperature=1055.572   |
 | Etotal =895.159    grad(E)=105.829    E(BOND)=309.380    E(ANGL)=374.351    |
 | E(IMPR)=122.650    E(VDW )=23.181     E(CDIH)=38.957     E(NOE )=26.640     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1749.253        E(kin)=784.982       temperature=978.986    |
 | Etotal =964.270    grad(E)=107.869    E(BOND)=304.255    E(ANGL)=465.143    |
 | E(IMPR)=107.081    E(VDW )=23.313     E(CDIH)=42.392     E(NOE )=22.087     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1745.360        E(kin)=799.683       temperature=997.320    |
 | Etotal =945.677    grad(E)=105.523    E(BOND)=302.276    E(ANGL)=467.820    |
 | E(IMPR)=91.797     E(VDW )=24.704     E(CDIH)=38.505     E(NOE )=20.575     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1756.486        E(kin)=795.735       temperature=992.397    |
 | Etotal =960.751    grad(E)=110.152    E(BOND)=350.229    E(ANGL)=426.214    |
 | E(IMPR)=101.336    E(VDW )=21.027     E(CDIH)=34.965     E(NOE )=26.981     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1738.263        E(kin)=837.469       temperature=1044.445   |
 | Etotal =900.794    grad(E)=105.835    E(BOND)=298.000    E(ANGL)=397.402    |
 | E(IMPR)=126.006    E(VDW )=20.445     E(CDIH)=34.004     E(NOE )=24.936     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1754.988        E(kin)=770.337       temperature=960.722    |
 | Etotal =984.651    grad(E)=107.948    E(BOND)=316.451    E(ANGL)=465.402    |
 | E(IMPR)=127.225    E(VDW )=19.347     E(CDIH)=30.730     E(NOE )=25.495     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1761.064        E(kin)=819.962       temperature=1022.611   |
 | Etotal =941.102    grad(E)=109.207    E(BOND)=343.127    E(ANGL)=425.621    |
 | E(IMPR)=105.063    E(VDW )=17.739     E(CDIH)=22.296     E(NOE )=27.256     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1720.164        E(kin)=843.442       temperature=1051.894   |
 | Etotal =876.722    grad(E)=103.306    E(BOND)=285.689    E(ANGL)=399.099    |
 | E(IMPR)=123.523    E(VDW )=18.051     E(CDIH)=25.057     E(NOE )=25.304     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1723.353        E(kin)=816.146       temperature=1017.852   |
 | Etotal =907.207    grad(E)=104.042    E(BOND)=281.860    E(ANGL)=433.577    |
 | E(IMPR)=129.327    E(VDW )=17.815     E(CDIH)=27.695     E(NOE )=16.933     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1698.011        E(kin)=824.316       temperature=1028.041   |
 | Etotal =873.696    grad(E)=101.773    E(BOND)=282.140    E(ANGL)=420.436    |
 | E(IMPR)=111.577    E(VDW )=17.914     E(CDIH)=29.012     E(NOE )=12.617     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1730.097        E(kin)=810.226       temperature=1010.469   |
 | Etotal =919.871    grad(E)=103.929    E(BOND)=312.172    E(ANGL)=427.915    |
 | E(IMPR)=117.475    E(VDW )=17.179     E(CDIH)=34.075     E(NOE )=11.056     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1715.283        E(kin)=724.892       temperature=904.045    |
 | Etotal =990.391    grad(E)=106.671    E(BOND)=322.120    E(ANGL)=466.140    |
 | E(IMPR)=128.167    E(VDW )=15.916     E(CDIH)=37.880     E(NOE )=20.169     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1698.493        E(kin)=823.369       temperature=1026.861   |
 | Etotal =875.124    grad(E)=100.804    E(BOND)=291.202    E(ANGL)=397.693    |
 | E(IMPR)=117.938    E(VDW )=16.871     E(CDIH)=34.281     E(NOE )=17.140     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1711.717        E(kin)=793.477       temperature=989.580    |
 | Etotal =918.241    grad(E)=101.477    E(BOND)=271.745    E(ANGL)=433.845    |
 | E(IMPR)=143.153    E(VDW )=19.884     E(CDIH)=28.481     E(NOE )=21.133     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1721.478        E(kin)=819.203       temperature=1021.664   |
 | Etotal =902.275    grad(E)=103.944    E(BOND)=286.695    E(ANGL)=433.054    |
 | E(IMPR)=104.808    E(VDW )=18.752     E(CDIH)=35.295     E(NOE )=23.671     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1737.181        E(kin)=812.256       temperature=1013.001   |
 | Etotal =924.925    grad(E)=104.996    E(BOND)=297.309    E(ANGL)=419.035    |
 | E(IMPR)=117.500    E(VDW )=18.924     E(CDIH)=36.549     E(NOE )=35.607     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3306.568        E(kin)=795.784       temperature=992.458    |
 | Etotal =2510.784   grad(E)=133.693    E(BOND)=305.369    E(ANGL)=436.372    |
 | E(IMPR)=120.157    E(VDW )=14.081     E(CDIH)=1597.788   E(NOE )=37.018     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1571.123        E(kin)=779.577       temperature=972.245    |
 | Etotal =791.547    grad(E)=77.723     E(BOND)=189.846    E(ANGL)=330.593    |
 | E(IMPR)=90.615     E(VDW )=18.131     E(CDIH)=77.736     E(NOE )=84.624     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02342     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1577.487        E(kin)=779.577       temperature=972.245    |
 | Etotal =797.910    grad(E)=77.724     E(BOND)=189.846    E(ANGL)=330.593    |
 | E(IMPR)=90.615     E(VDW )=24.495     E(CDIH)=77.736     E(NOE )=84.624     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1483.590        E(kin)=702.819       temperature=876.517    |
 | Etotal =780.771    grad(E)=77.247     E(BOND)=194.991    E(ANGL)=333.360    |
 | E(IMPR)=108.856    E(VDW )=26.596     E(CDIH)=45.171     E(NOE )=71.798     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973908     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1493.125        E(kin)=702.819       temperature=876.517    |
 | Etotal =790.307    grad(E)=77.251     E(BOND)=194.991    E(ANGL)=333.360    |
 | E(IMPR)=108.856    E(VDW )=36.131     E(CDIH)=45.171     E(NOE )=71.798     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1439.095        E(kin)=680.040       temperature=848.109    |
 | Etotal =759.054    grad(E)=77.019     E(BOND)=193.695    E(ANGL)=360.500    |
 | E(IMPR)=72.574     E(VDW )=36.158     E(CDIH)=39.945     E(NOE )=56.182     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997775     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1452.222        E(kin)=680.040       temperature=848.109    |
 | Etotal =772.182    grad(E)=77.019     E(BOND)=193.695    E(ANGL)=360.500    |
 | E(IMPR)=72.574     E(VDW )=49.286     E(CDIH)=39.945     E(NOE )=56.182     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1358.143        E(kin)=656.769       temperature=819.085    |
 | Etotal =701.374    grad(E)=73.489     E(BOND)=171.630    E(ANGL)=309.173    |
 | E(IMPR)=94.880     E(VDW )=33.533     E(CDIH)=12.773     E(NOE )=79.384     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02386     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1369.752        E(kin)=656.769       temperature=819.085    |
 | Etotal =712.984    grad(E)=73.495     E(BOND)=171.630    E(ANGL)=309.173    |
 | E(IMPR)=94.880     E(VDW )=45.142     E(CDIH)=12.773     E(NOE )=79.384     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1343.783        E(kin)=576.422       temperature=718.882    |
 | Etotal =767.361    grad(E)=72.809     E(BOND)=221.070    E(ANGL)=330.912    |
 | E(IMPR)=73.228     E(VDW )=22.674     E(CDIH)=28.197     E(NOE )=91.280     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.958509     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1350.574        E(kin)=576.422       temperature=718.882    |
 | Etotal =774.152    grad(E)=72.811     E(BOND)=221.070    E(ANGL)=330.912    |
 | E(IMPR)=73.228     E(VDW )=29.464     E(CDIH)=28.197     E(NOE )=91.280     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1243.618        E(kin)=538.505       temperature=671.594    |
 | Etotal =705.113    grad(E)=70.000     E(BOND)=215.538    E(ANGL)=290.828    |
 | E(IMPR)=66.020     E(VDW )=30.827     E(CDIH)=31.019     E(NOE )=70.881     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.959419     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1253.530        E(kin)=538.505       temperature=671.594    |
 | Etotal =715.025    grad(E)=70.005     E(BOND)=215.538    E(ANGL)=290.828    |
 | E(IMPR)=66.020     E(VDW )=40.739     E(CDIH)=31.019     E(NOE )=70.881     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1137.787        E(kin)=534.708       temperature=666.859    |
 | Etotal =603.078    grad(E)=67.491     E(BOND)=142.653    E(ANGL)=273.941    |
 | E(IMPR)=79.281     E(VDW )=34.364     E(CDIH)=32.827     E(NOE )=40.013     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02594     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1148.612        E(kin)=534.708       temperature=666.859    |
 | Etotal =613.903    grad(E)=67.497     E(BOND)=142.653    E(ANGL)=273.941    |
 | E(IMPR)=79.281     E(VDW )=45.188     E(CDIH)=32.827     E(NOE )=40.013     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1066.605        E(kin)=481.794       temperature=600.867    |
 | Etotal =584.811    grad(E)=70.445     E(BOND)=152.567    E(ANGL)=244.426    |
 | E(IMPR)=82.969     E(VDW )=30.532     E(CDIH)=17.927     E(NOE )=56.390     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00144     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1075.162        E(kin)=481.794       temperature=600.867    |
 | Etotal =593.368    grad(E)=70.449     E(BOND)=152.567    E(ANGL)=244.426    |
 | E(IMPR)=82.969     E(VDW )=39.089     E(CDIH)=17.927     E(NOE )=56.390     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=984.286         E(kin)=445.534       temperature=555.646    |
 | Etotal =538.752    grad(E)=66.580     E(BOND)=141.837    E(ANGL)=231.628    |
 | E(IMPR)=63.160     E(VDW )=27.580     E(CDIH)=19.891     E(NOE )=54.655     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01026     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=991.074         E(kin)=445.534       temperature=555.646    |
 | Etotal =545.539    grad(E)=66.588     E(BOND)=141.837    E(ANGL)=231.628    |
 | E(IMPR)=63.160     E(VDW )=34.368     E(CDIH)=19.891     E(NOE )=54.655     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=921.167         E(kin)=375.812       temperature=468.691    |
 | Etotal =545.355    grad(E)=64.569     E(BOND)=150.554    E(ANGL)=218.056    |
 | E(IMPR)=62.160     E(VDW )=37.281     E(CDIH)=33.082     E(NOE )=44.221     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.937383     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=930.774         E(kin)=375.812       temperature=468.691    |
 | Etotal =554.963    grad(E)=64.595     E(BOND)=150.554    E(ANGL)=218.056    |
 | E(IMPR)=62.160     E(VDW )=46.889     E(CDIH)=33.082     E(NOE )=44.221     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=835.082         E(kin)=362.560       temperature=452.165    |
 | Etotal =472.522    grad(E)=60.147     E(BOND)=114.951    E(ANGL)=179.547    |
 | E(IMPR)=63.684     E(VDW )=31.779     E(CDIH)=22.489     E(NOE )=60.072     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00481     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=842.158         E(kin)=362.560       temperature=452.165    |
 | Etotal =479.598    grad(E)=60.176     E(BOND)=114.951    E(ANGL)=179.547    |
 | E(IMPR)=63.684     E(VDW )=38.855     E(CDIH)=22.489     E(NOE )=60.072     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=749.641         E(kin)=310.796       temperature=387.608    |
 | Etotal =438.844    grad(E)=58.871     E(BOND)=128.318    E(ANGL)=151.649    |
 | E(IMPR)=47.366     E(VDW )=23.563     E(CDIH)=32.478     E(NOE )=55.470     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969020     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=753.925         E(kin)=310.796       temperature=387.608    |
 | Etotal =443.128    grad(E)=58.903     E(BOND)=128.318    E(ANGL)=151.649    |
 | E(IMPR)=47.366     E(VDW )=27.847     E(CDIH)=32.478     E(NOE )=55.470     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=681.066         E(kin)=288.614       temperature=359.943    |
 | Etotal =392.453    grad(E)=57.447     E(BOND)=95.106     E(ANGL)=149.245    |
 | E(IMPR)=48.302     E(VDW )=22.690     E(CDIH)=41.674     E(NOE )=35.436     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02841     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=684.217         E(kin)=288.614       temperature=359.943    |
 | Etotal =395.604    grad(E)=57.482     E(BOND)=95.106     E(ANGL)=149.245    |
 | E(IMPR)=48.302     E(VDW )=25.841     E(CDIH)=41.674     E(NOE )=35.436     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=592.515         E(kin)=240.595       temperature=300.057    |
 | Etotal =351.920    grad(E)=53.251     E(BOND)=80.492     E(ANGL)=131.426    |
 | E(IMPR)=33.154     E(VDW )=27.424     E(CDIH)=30.701     E(NOE )=48.723     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00019     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=597.020         E(kin)=240.595       temperature=300.057    |
 | Etotal =356.425    grad(E)=53.255     E(BOND)=80.492     E(ANGL)=131.426    |
 | E(IMPR)=33.154     E(VDW )=31.929     E(CDIH)=30.701     E(NOE )=48.723     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=519.466         E(kin)=208.333       temperature=259.821    |
 | Etotal =311.133    grad(E)=45.588     E(BOND)=70.333     E(ANGL)=111.301    |
 | E(IMPR)=33.393     E(VDW )=18.173     E(CDIH)=24.375     E(NOE )=53.559     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03929     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=521.018         E(kin)=208.333       temperature=259.821    |
 | Etotal =312.685    grad(E)=45.590     E(BOND)=70.333     E(ANGL)=111.301    |
 | E(IMPR)=33.393     E(VDW )=19.725     E(CDIH)=24.375     E(NOE )=53.559     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=437.348         E(kin)=163.486       temperature=203.891    |
 | Etotal =273.862    grad(E)=42.712     E(BOND)=52.697     E(ANGL)=99.028     |
 | E(IMPR)=22.319     E(VDW )=22.262     E(CDIH)=32.440     E(NOE )=45.116     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01945     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=440.144         E(kin)=163.486       temperature=203.891    |
 | Etotal =276.658    grad(E)=42.728     E(BOND)=52.697     E(ANGL)=99.028     |
 | E(IMPR)=22.319     E(VDW )=25.058     E(CDIH)=32.440     E(NOE )=45.116     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=344.757         E(kin)=124.562       temperature=155.347    |
 | Etotal =220.195    grad(E)=36.471     E(BOND)=49.156     E(ANGL)=68.521     |
 | E(IMPR)=14.300     E(VDW )=12.302     E(CDIH)=19.575     E(NOE )=56.341     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03564     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=344.788         E(kin)=124.562       temperature=155.347    |
 | Etotal =220.226    grad(E)=36.485     E(BOND)=49.156     E(ANGL)=68.521     |
 | E(IMPR)=14.300     E(VDW )=12.333     E(CDIH)=19.575     E(NOE )=56.341     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=270.870         E(kin)=80.654        temperature=100.587    |
 | Etotal =190.216    grad(E)=32.885     E(BOND)=31.214     E(ANGL)=58.580     |
 | E(IMPR)=12.054     E(VDW )=7.852      E(CDIH)=29.855     E(NOE )=50.662     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00587     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =139.658    grad(E)=3.281      E(BOND)=5.602      E(ANGL)=20.679     |
 | E(IMPR)=3.524      E(VDW )=31.765     E(CDIH)=28.257     E(NOE )=49.831     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =134.726    grad(E)=3.035      E(BOND)=4.891      E(ANGL)=20.123     |
 | E(IMPR)=3.103      E(VDW )=29.546     E(CDIH)=27.784     E(NOE )=49.279     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =132.077    grad(E)=1.548      E(BOND)=5.218      E(ANGL)=19.702     |
 | E(IMPR)=2.669      E(VDW )=27.961     E(CDIH)=28.089     E(NOE )=48.438     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =130.325    grad(E)=1.079      E(BOND)=5.133      E(ANGL)=19.080     |
 | E(IMPR)=2.604      E(VDW )=27.285     E(CDIH)=28.695     E(NOE )=47.529     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =128.834    grad(E)=1.388      E(BOND)=4.633      E(ANGL)=18.454     |
 | E(IMPR)=2.590      E(VDW )=26.467     E(CDIH)=28.694     E(NOE )=47.996     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.645    grad(E)=0.946      E(BOND)=4.759      E(ANGL)=19.013     |
 | E(IMPR)=2.529      E(VDW )=25.248     E(CDIH)=27.824     E(NOE )=48.272     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0001 -----------------------
 | Etotal =126.633    grad(E)=1.171      E(BOND)=4.548      E(ANGL)=19.186     |
 | E(IMPR)=2.509      E(VDW )=24.959     E(CDIH)=27.060     E(NOE )=48.371     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.479    grad(E)=1.078      E(BOND)=4.384      E(ANGL)=18.579     |
 | E(IMPR)=2.521      E(VDW )=24.536     E(CDIH)=26.975     E(NOE )=48.484     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =124.717    grad(E)=0.943      E(BOND)=4.237      E(ANGL)=18.314     |
 | E(IMPR)=2.432      E(VDW )=24.725     E(CDIH)=26.818     E(NOE )=48.191     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.139    grad(E)=0.760      E(BOND)=4.271      E(ANGL)=18.304     |
 | E(IMPR)=2.397      E(VDW )=24.176     E(CDIH)=26.363     E(NOE )=48.628     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.740    grad(E)=0.650      E(BOND)=4.146      E(ANGL)=18.012     |
 | E(IMPR)=2.313      E(VDW )=23.824     E(CDIH)=26.145     E(NOE )=49.301     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =123.199    grad(E)=1.025      E(BOND)=4.076      E(ANGL)=17.635     |
 | E(IMPR)=2.213      E(VDW )=23.596     E(CDIH)=26.197     E(NOE )=49.482     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =122.864    grad(E)=0.548      E(BOND)=3.978      E(ANGL)=17.473     |
 | E(IMPR)=2.237      E(VDW )=23.502     E(CDIH)=26.185     E(NOE )=49.488     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.641    grad(E)=0.429      E(BOND)=4.095      E(ANGL)=17.791     |
 | E(IMPR)=2.231      E(VDW )=23.406     E(CDIH)=26.160     E(NOE )=48.957     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =122.490    grad(E)=0.420      E(BOND)=4.219      E(ANGL)=17.855     |
 | E(IMPR)=2.244      E(VDW )=23.092     E(CDIH)=26.428     E(NOE )=48.652     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.298    grad(E)=0.369      E(BOND)=4.083      E(ANGL)=17.631     |
 | E(IMPR)=2.278      E(VDW )=22.960     E(CDIH)=26.428     E(NOE )=48.917     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =122.098    grad(E)=0.507      E(BOND)=4.119      E(ANGL)=17.550     |
 | E(IMPR)=2.255      E(VDW )=22.939     E(CDIH)=26.485     E(NOE )=48.750     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.899    grad(E)=0.465      E(BOND)=4.113      E(ANGL)=17.432     |
 | E(IMPR)=2.316      E(VDW )=22.800     E(CDIH)=26.533     E(NOE )=48.705     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.773    grad(E)=0.358      E(BOND)=4.125      E(ANGL)=17.343     |
 | E(IMPR)=2.270      E(VDW )=22.554     E(CDIH)=26.643     E(NOE )=48.838     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0003 -----------------------
 | Etotal =121.623    grad(E)=0.455      E(BOND)=4.170      E(ANGL)=17.582     |
 | E(IMPR)=2.273      E(VDW )=22.299     E(CDIH)=26.490     E(NOE )=48.809     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.475    grad(E)=0.396      E(BOND)=4.189      E(ANGL)=17.745     |
 | E(IMPR)=2.321      E(VDW )=22.090     E(CDIH)=26.276     E(NOE )=48.853     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.308    grad(E)=0.441      E(BOND)=4.111      E(ANGL)=17.666     |
 | E(IMPR)=2.283      E(VDW )=22.207     E(CDIH)=26.024     E(NOE )=49.018     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.057    grad(E)=0.510      E(BOND)=4.039      E(ANGL)=17.561     |
 | E(IMPR)=2.283      E(VDW )=22.068     E(CDIH)=25.834     E(NOE )=49.272     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.702    grad(E)=0.739      E(BOND)=4.048      E(ANGL)=17.529     |
 | E(IMPR)=2.277      E(VDW )=21.687     E(CDIH)=25.490     E(NOE )=49.671     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.363    grad(E)=0.660      E(BOND)=4.037      E(ANGL)=17.746     |
 | E(IMPR)=2.317      E(VDW )=21.625     E(CDIH)=24.938     E(NOE )=49.700     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.834    grad(E)=0.926      E(BOND)=4.056      E(ANGL)=17.641     |
 | E(IMPR)=2.345      E(VDW )=21.265     E(CDIH)=24.618     E(NOE )=49.908     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.326    grad(E)=0.826      E(BOND)=3.923      E(ANGL)=17.656     |
 | E(IMPR)=2.370      E(VDW )=20.811     E(CDIH)=24.060     E(NOE )=50.506     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.886    grad(E)=0.518      E(BOND)=3.881      E(ANGL)=17.627     |
 | E(IMPR)=2.287      E(VDW )=20.768     E(CDIH)=23.449     E(NOE )=50.874     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.409    grad(E)=0.794      E(BOND)=4.035      E(ANGL)=17.552     |
 | E(IMPR)=2.307      E(VDW )=20.356     E(CDIH)=23.160     E(NOE )=50.998     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.944    grad(E)=0.618      E(BOND)=4.009      E(ANGL)=17.475     |
 | E(IMPR)=2.291      E(VDW )=19.860     E(CDIH)=23.000     E(NOE )=51.309     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.583    grad(E)=0.713      E(BOND)=3.889      E(ANGL)=17.404     |
 | E(IMPR)=2.311      E(VDW )=19.466     E(CDIH)=22.880     E(NOE )=51.632     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.176    grad(E)=0.669      E(BOND)=3.837      E(ANGL)=17.205     |
 | E(IMPR)=2.307      E(VDW )=18.926     E(CDIH)=22.967     E(NOE )=51.934     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.900    grad(E)=0.644      E(BOND)=3.878      E(ANGL)=17.354     |
 | E(IMPR)=2.322      E(VDW )=18.656     E(CDIH)=22.979     E(NOE )=51.710     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.631    grad(E)=0.427      E(BOND)=3.984      E(ANGL)=17.097     |
 | E(IMPR)=2.278      E(VDW )=18.455     E(CDIH)=23.003     E(NOE )=51.814     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.500    grad(E)=0.426      E(BOND)=3.956      E(ANGL)=17.032     |
 | E(IMPR)=2.261      E(VDW )=18.455     E(CDIH)=23.031     E(NOE )=51.764     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.350    grad(E)=0.284      E(BOND)=3.846      E(ANGL)=16.931     |
 | E(IMPR)=2.286      E(VDW )=18.440     E(CDIH)=23.361     E(NOE )=51.486     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.274    grad(E)=0.304      E(BOND)=3.846      E(ANGL)=17.067     |
 | E(IMPR)=2.273      E(VDW )=18.318     E(CDIH)=23.471     E(NOE )=51.298     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.191    grad(E)=0.314      E(BOND)=3.857      E(ANGL)=17.072     |
 | E(IMPR)=2.262      E(VDW )=18.228     E(CDIH)=23.423     E(NOE )=51.350     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.117    grad(E)=0.332      E(BOND)=3.837      E(ANGL)=17.133     |
 | E(IMPR)=2.275      E(VDW )=18.147     E(CDIH)=23.441     E(NOE )=51.283     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.025    grad(E)=0.226      E(BOND)=3.841      E(ANGL)=16.985     |
 | E(IMPR)=2.284      E(VDW )=18.313     E(CDIH)=23.533     E(NOE )=51.069     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   5.920 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -0.920  E(NOE)=  33.497

 NOEPRI: RMS diff. =   0.075,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.075,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.751642E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -50.049  Energy=    0.031 C=    1.000 Equil=  -70.065 Delta=  -10.016
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
      7    SER  N   
 Dihedral=  165.773  Energy=    0.022 C=    1.000 Equil=  147.356 Delta=   -8.417
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=   -7.905  Energy=    0.058 C=    1.000 Equil=  -31.762 Delta=  -13.857
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   4.012
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    4.01178     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.375800E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.474
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.474167     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.324
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.323800     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_6.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_6.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.192767017E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.34139     -0.04032      0.18003
         ang. mom. [amu A/ps]  :   -444.59452   -198.07339 -76877.24366
         kin. ener. [Kcal/mol] :      4.84076
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1532.409        E(kin)=752.881       temperature=938.952    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1972.730        E(kin)=810.124       temperature=1010.341   |
 | Etotal =1162.607   grad(E)=59.105     E(BOND)=234.807    E(ANGL)=381.760    |
 | E(IMPR)=92.442     E(VDW )=12.022     E(CDIH)=159.092    E(NOE )=282.484    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1865.635        E(kin)=839.390       temperature=1046.841   |
 | Etotal =1026.244   grad(E)=58.959     E(BOND)=223.807    E(ANGL)=340.671    |
 | E(IMPR)=74.236     E(VDW )=14.438     E(CDIH)=125.517    E(NOE )=247.575    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1803.111        E(kin)=783.367       temperature=976.972    |
 | Etotal =1019.744   grad(E)=58.090     E(BOND)=218.098    E(ANGL)=408.332    |
 | E(IMPR)=76.809     E(VDW )=18.244     E(CDIH)=108.613    E(NOE )=189.648    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1778.690        E(kin)=806.936       temperature=1006.366   |
 | Etotal =971.754    grad(E)=54.632     E(BOND)=184.577    E(ANGL)=380.151    |
 | E(IMPR)=97.791     E(VDW )=21.533     E(CDIH)=110.179    E(NOE )=177.522    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1770.842        E(kin)=836.833       temperature=1043.652   |
 | Etotal =934.009    grad(E)=55.271     E(BOND)=191.164    E(ANGL)=335.640    |
 | E(IMPR)=80.399     E(VDW )=20.616     E(CDIH)=112.756    E(NOE )=193.434    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1676.613        E(kin)=797.516       temperature=994.617    |
 | Etotal =879.097    grad(E)=53.558     E(BOND)=172.481    E(ANGL)=319.248    |
 | E(IMPR)=83.663     E(VDW )=22.243     E(CDIH)=99.106     E(NOE )=182.356    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1676.494        E(kin)=817.684       temperature=1019.771   |
 | Etotal =858.810    grad(E)=55.552     E(BOND)=198.396    E(ANGL)=321.288    |
 | E(IMPR)=71.675     E(VDW )=23.022     E(CDIH)=109.394    E(NOE )=135.035    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1676.749        E(kin)=762.306       temperature=950.705    |
 | Etotal =914.443    grad(E)=58.671     E(BOND)=219.179    E(ANGL)=331.549    |
 | E(IMPR)=83.635     E(VDW )=26.462     E(CDIH)=114.614    E(NOE )=139.005    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1732.775        E(kin)=801.240       temperature=999.262    |
 | Etotal =931.535    grad(E)=56.699     E(BOND)=187.295    E(ANGL)=368.849    |
 | E(IMPR)=102.271    E(VDW )=30.028     E(CDIH)=99.226     E(NOE )=143.866    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1737.063        E(kin)=808.004       temperature=1007.698   |
 | Etotal =929.059    grad(E)=55.749     E(BOND)=194.632    E(ANGL)=364.013    |
 | E(IMPR)=103.010    E(VDW )=30.810     E(CDIH)=89.707     E(NOE )=146.888    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1754.747        E(kin)=804.117       temperature=1002.850   |
 | Etotal =950.630    grad(E)=58.507     E(BOND)=230.935    E(ANGL)=357.466    |
 | E(IMPR)=88.428     E(VDW )=28.439     E(CDIH)=101.860    E(NOE )=143.502    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1742.830        E(kin)=773.910       temperature=965.178    |
 | Etotal =968.919    grad(E)=58.798     E(BOND)=225.558    E(ANGL)=354.940    |
 | E(IMPR)=89.816     E(VDW )=25.657     E(CDIH)=133.237    E(NOE )=139.711    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1715.043        E(kin)=797.059       temperature=994.048    |
 | Etotal =917.984    grad(E)=57.711     E(BOND)=193.864    E(ANGL)=386.854    |
 | E(IMPR)=64.247     E(VDW )=18.833     E(CDIH)=129.442    E(NOE )=124.743    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1675.312        E(kin)=791.293       temperature=986.857    |
 | Etotal =884.019    grad(E)=57.357     E(BOND)=204.422    E(ANGL)=336.583    |
 | E(IMPR)=91.969     E(VDW )=14.979     E(CDIH)=99.764     E(NOE )=136.302    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1700.087        E(kin)=786.131       temperature=980.419    |
 | Etotal =913.956    grad(E)=53.228     E(BOND)=183.423    E(ANGL)=417.486    |
 | E(IMPR)=79.217     E(VDW )=17.009     E(CDIH)=81.308     E(NOE )=135.513    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1682.243        E(kin)=818.514       temperature=1020.805   |
 | Etotal =863.729    grad(E)=55.619     E(BOND)=187.567    E(ANGL)=333.908    |
 | E(IMPR)=79.346     E(VDW )=19.446     E(CDIH)=92.156     E(NOE )=151.305    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1695.257        E(kin)=808.530       temperature=1008.354   |
 | Etotal =886.727    grad(E)=54.100     E(BOND)=171.530    E(ANGL)=361.952    |
 | E(IMPR)=85.589     E(VDW )=21.602     E(CDIH)=107.104    E(NOE )=138.950    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1700.824        E(kin)=820.864       temperature=1023.736   |
 | Etotal =879.960    grad(E)=57.961     E(BOND)=192.615    E(ANGL)=355.653    |
 | E(IMPR)=91.417     E(VDW )=21.144     E(CDIH)=102.134    E(NOE )=116.997    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1644.803        E(kin)=758.302       temperature=945.712    |
 | Etotal =886.501    grad(E)=56.153     E(BOND)=210.457    E(ANGL)=349.926    |
 | E(IMPR)=69.765     E(VDW )=21.540     E(CDIH)=110.303    E(NOE )=124.509    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1747.163        E(kin)=810.683       temperature=1011.039   |
 | Etotal =936.480    grad(E)=55.510     E(BOND)=217.343    E(ANGL)=361.915    |
 | E(IMPR)=85.350     E(VDW )=22.518     E(CDIH)=129.124    E(NOE )=120.230    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1774.381        E(kin)=773.269       temperature=964.378    |
 | Etotal =1001.112   grad(E)=57.475     E(BOND)=219.530    E(ANGL)=376.969    |
 | E(IMPR)=92.153     E(VDW )=20.984     E(CDIH)=113.918    E(NOE )=177.557    |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1798.273        E(kin)=816.341       temperature=1018.096   |
 | Etotal =981.932    grad(E)=58.917     E(BOND)=212.257    E(ANGL)=370.274    |
 | E(IMPR)=124.067    E(VDW )=21.341     E(CDIH)=105.752    E(NOE )=148.240    |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1714.688        E(kin)=801.434       temperature=999.504    |
 | Etotal =913.254    grad(E)=58.152     E(BOND)=211.851    E(ANGL)=359.255    |
 | E(IMPR)=84.133     E(VDW )=18.437     E(CDIH)=111.123    E(NOE )=128.456    |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1705.850        E(kin)=798.965       temperature=996.426    |
 | Etotal =906.885    grad(E)=57.284     E(BOND)=206.800    E(ANGL)=357.862    |
 | E(IMPR)=79.438     E(VDW )=19.711     E(CDIH)=131.207    E(NOE )=111.867    |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1719.647        E(kin)=811.281       temperature=1011.785   |
 | Etotal =908.366    grad(E)=57.714     E(BOND)=207.431    E(ANGL)=343.219    |
 | E(IMPR)=68.559     E(VDW )=18.102     E(CDIH)=132.620    E(NOE )=138.434    |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1786.081        E(kin)=820.473       temperature=1023.249   |
 | Etotal =965.608    grad(E)=57.195     E(BOND)=226.822    E(ANGL)=370.911    |
 | E(IMPR)=90.157     E(VDW )=18.846     E(CDIH)=111.436    E(NOE )=147.436    |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1751.880        E(kin)=861.066       temperature=1073.874   |
 | Etotal =890.814    grad(E)=55.129     E(BOND)=198.133    E(ANGL)=348.942    |
 | E(IMPR)=68.218     E(VDW )=19.366     E(CDIH)=119.083    E(NOE )=137.072    |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1710.399        E(kin)=822.707       temperature=1026.035   |
 | Etotal =887.692    grad(E)=57.057     E(BOND)=211.900    E(ANGL)=327.945    |
 | E(IMPR)=79.712     E(VDW )=18.028     E(CDIH)=114.761    E(NOE )=135.345    |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1691.666        E(kin)=830.350       temperature=1035.567   |
 | Etotal =861.316    grad(E)=56.703     E(BOND)=176.327    E(ANGL)=359.837    |
 | E(IMPR)=70.876     E(VDW )=19.001     E(CDIH)=107.374    E(NOE )=127.900    |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1666.658        E(kin)=789.149       temperature=984.183    |
 | Etotal =877.509    grad(E)=60.760     E(BOND)=251.274    E(ANGL)=338.477    |
 | E(IMPR)=71.796     E(VDW )=18.594     E(CDIH)=87.540     E(NOE )=109.827    |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1674.768        E(kin)=814.135       temperature=1015.344   |
 | Etotal =860.633    grad(E)=57.623     E(BOND)=199.781    E(ANGL)=342.522    |
 | E(IMPR)=88.048     E(VDW )=18.755     E(CDIH)=89.603     E(NOE )=121.924    |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1678.417        E(kin)=822.823       temperature=1026.179   |
 | Etotal =855.594    grad(E)=55.323     E(BOND)=198.734    E(ANGL)=330.575    |
 | E(IMPR)=111.926    E(VDW )=19.619     E(CDIH)=84.961     E(NOE )=109.779    |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1690.890        E(kin)=806.686       temperature=1006.055   |
 | Etotal =884.204    grad(E)=56.830     E(BOND)=230.086    E(ANGL)=340.274    |
 | E(IMPR)=112.802    E(VDW )=20.184     E(CDIH)=83.187     E(NOE )=97.670     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1601.454        E(kin)=790.167       temperature=985.452    |
 | Etotal =811.287    grad(E)=55.631     E(BOND)=198.460    E(ANGL)=365.758    |
 | E(IMPR)=96.523     E(VDW )=18.775     E(CDIH)=70.991     E(NOE )=60.781     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1575.580        E(kin)=814.543       temperature=1015.853   |
 | Etotal =761.036    grad(E)=58.159     E(BOND)=217.967    E(ANGL)=315.930    |
 | E(IMPR)=96.895     E(VDW )=19.735     E(CDIH)=66.385     E(NOE )=44.124     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1568.833        E(kin)=781.758       temperature=974.966    |
 | Etotal =787.075    grad(E)=55.854     E(BOND)=201.666    E(ANGL)=342.292    |
 | E(IMPR)=87.535     E(VDW )=22.089     E(CDIH)=75.108     E(NOE )=58.386     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1547.296        E(kin)=804.469       temperature=1003.289   |
 | Etotal =742.827    grad(E)=55.846     E(BOND)=191.242    E(ANGL)=316.233    |
 | E(IMPR)=91.083     E(VDW )=26.296     E(CDIH)=61.243     E(NOE )=56.730     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1544.329        E(kin)=835.761       temperature=1042.315   |
 | Etotal =708.568    grad(E)=55.802     E(BOND)=202.162    E(ANGL)=298.005    |
 | E(IMPR)=63.562     E(VDW )=24.475     E(CDIH)=59.696     E(NOE )=60.667     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1560.966        E(kin)=813.443       temperature=1014.481   |
 | Etotal =747.523    grad(E)=54.147     E(BOND)=180.112    E(ANGL)=351.508    |
 | E(IMPR)=80.107     E(VDW )=23.517     E(CDIH)=55.105     E(NOE )=57.173     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1561.652        E(kin)=833.806       temperature=1039.876   |
 | Etotal =727.846    grad(E)=55.967     E(BOND)=177.071    E(ANGL)=344.214    |
 | E(IMPR)=78.144     E(VDW )=23.184     E(CDIH)=48.474     E(NOE )=56.759     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1547.649        E(kin)=831.406       temperature=1036.884   |
 | Etotal =716.243    grad(E)=54.284     E(BOND)=201.669    E(ANGL)=299.882    |
 | E(IMPR)=75.360     E(VDW )=23.864     E(CDIH)=46.006     E(NOE )=69.462     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1580.514        E(kin)=768.839       temperature=958.853    |
 | Etotal =811.675    grad(E)=58.667     E(BOND)=236.452    E(ANGL)=353.284    |
 | E(IMPR)=78.399     E(VDW )=24.695     E(CDIH)=40.486     E(NOE )=78.361     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1616.824        E(kin)=786.048       temperature=980.316    |
 | Etotal =830.776    grad(E)=55.694     E(BOND)=208.966    E(ANGL)=367.522    |
 | E(IMPR)=96.724     E(VDW )=26.414     E(CDIH)=52.374     E(NOE )=78.777     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1614.326        E(kin)=781.306       temperature=974.402    |
 | Etotal =833.020    grad(E)=58.218     E(BOND)=205.273    E(ANGL)=391.433    |
 | E(IMPR)=91.315     E(VDW )=29.174     E(CDIH)=52.758     E(NOE )=63.068     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1611.058        E(kin)=801.870       temperature=1000.048   |
 | Etotal =809.188    grad(E)=57.965     E(BOND)=213.905    E(ANGL)=381.513    |
 | E(IMPR)=72.729     E(VDW )=32.090     E(CDIH)=46.642     E(NOE )=62.308     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1596.617        E(kin)=818.761       temperature=1021.113   |
 | Etotal =777.856    grad(E)=56.760     E(BOND)=201.984    E(ANGL)=330.175    |
 | E(IMPR)=84.168     E(VDW )=32.794     E(CDIH)=58.892     E(NOE )=69.843     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1644.058        E(kin)=817.073       temperature=1019.008   |
 | Etotal =826.985    grad(E)=57.390     E(BOND)=225.327    E(ANGL)=345.507    |
 | E(IMPR)=100.997    E(VDW )=35.976     E(CDIH)=55.306     E(NOE )=63.873     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1627.162        E(kin)=852.383       temperature=1063.046   |
 | Etotal =774.779    grad(E)=55.551     E(BOND)=201.551    E(ANGL)=341.067    |
 | E(IMPR)=77.956     E(VDW )=38.137     E(CDIH)=59.320     E(NOE )=56.747     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1625.586        E(kin)=851.559       temperature=1062.018   |
 | Etotal =774.027    grad(E)=57.323     E(BOND)=205.119    E(ANGL)=315.309    |
 | E(IMPR)=93.022     E(VDW )=41.805     E(CDIH)=65.020     E(NOE )=53.752     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1571.914        E(kin)=803.121       temperature=1001.609   |
 | Etotal =768.792    grad(E)=58.711     E(BOND)=208.442    E(ANGL)=352.787    |
 | E(IMPR)=86.721     E(VDW )=46.754     E(CDIH)=53.386     E(NOE )=20.702     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1596.457        E(kin)=778.656       temperature=971.096    |
 | Etotal =817.802    grad(E)=59.936     E(BOND)=227.959    E(ANGL)=365.518    |
 | E(IMPR)=95.547     E(VDW )=45.555     E(CDIH)=50.048     E(NOE )=33.175     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1532.226        E(kin)=815.231       temperature=1016.711   |
 | Etotal =716.995    grad(E)=56.035     E(BOND)=210.945    E(ANGL)=337.486    |
 | E(IMPR)=77.671     E(VDW )=41.139     E(CDIH)=39.003     E(NOE )=10.751     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1532.538        E(kin)=801.640       temperature=999.761    |
 | Etotal =730.898    grad(E)=57.010     E(BOND)=191.909    E(ANGL)=340.274    |
 | E(IMPR)=84.123     E(VDW )=42.323     E(CDIH)=37.597     E(NOE )=34.672     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1558.084        E(kin)=795.348       temperature=991.914    |
 | Etotal =762.736    grad(E)=57.905     E(BOND)=208.875    E(ANGL)=347.619    |
 | E(IMPR)=87.446     E(VDW )=46.187     E(CDIH)=38.012     E(NOE )=34.597     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1599.752        E(kin)=792.793       temperature=988.728    |
 | Etotal =806.958    grad(E)=58.885     E(BOND)=241.796    E(ANGL)=360.983    |
 | E(IMPR)=79.227     E(VDW )=43.887     E(CDIH)=45.006     E(NOE )=36.060     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1633.577        E(kin)=792.136       temperature=987.909    |
 | Etotal =841.440    grad(E)=59.485     E(BOND)=228.575    E(ANGL)=381.299    |
 | E(IMPR)=102.530    E(VDW )=44.757     E(CDIH)=36.703     E(NOE )=47.575     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1620.119        E(kin)=835.887       temperature=1042.472   |
 | Etotal =784.231    grad(E)=55.196     E(BOND)=200.466    E(ANGL)=373.863    |
 | E(IMPR)=82.153     E(VDW )=48.883     E(CDIH)=46.056     E(NOE )=32.811     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1566.193        E(kin)=786.216       temperature=980.525    |
 | Etotal =779.977    grad(E)=60.126     E(BOND)=224.823    E(ANGL)=356.822    |
 | E(IMPR)=71.342     E(VDW )=56.802     E(CDIH)=47.564     E(NOE )=22.624     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1556.508        E(kin)=832.786       temperature=1038.605   |
 | Etotal =723.722    grad(E)=54.998     E(BOND)=188.141    E(ANGL)=340.475    |
 | E(IMPR)=78.824     E(VDW )=64.686     E(CDIH)=32.118     E(NOE )=19.480     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1594.913        E(kin)=800.133       temperature=997.882    |
 | Etotal =794.780    grad(E)=60.817     E(BOND)=254.953    E(ANGL)=317.263    |
 | E(IMPR)=99.385     E(VDW )=67.484     E(CDIH)=37.799     E(NOE )=17.895     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1584.337        E(kin)=800.645       temperature=998.520    |
 | Etotal =783.692    grad(E)=58.830     E(BOND)=209.418    E(ANGL)=377.290    |
 | E(IMPR)=84.125     E(VDW )=63.638     E(CDIH)=34.304     E(NOE )=14.916     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1595.860        E(kin)=816.767       temperature=1018.627   |
 | Etotal =779.093    grad(E)=56.526     E(BOND)=194.997    E(ANGL)=386.710    |
 | E(IMPR)=79.136     E(VDW )=60.772     E(CDIH)=35.774     E(NOE )=21.704     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1606.518        E(kin)=840.096       temperature=1047.722   |
 | Etotal =766.422    grad(E)=57.001     E(BOND)=213.739    E(ANGL)=350.170    |
 | E(IMPR)=80.597     E(VDW )=60.760     E(CDIH)=48.077     E(NOE )=13.080     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1586.643        E(kin)=811.452       temperature=1011.999   |
 | Etotal =775.190    grad(E)=57.994     E(BOND)=195.096    E(ANGL)=378.418    |
 | E(IMPR)=77.597     E(VDW )=59.319     E(CDIH)=44.532     E(NOE )=20.228     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1598.872        E(kin)=782.418       temperature=975.789    |
 | Etotal =816.454    grad(E)=60.598     E(BOND)=245.233    E(ANGL)=366.827    |
 | E(IMPR)=91.894     E(VDW )=58.718     E(CDIH)=37.365     E(NOE )=16.417     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1566.568        E(kin)=816.642       temperature=1018.471   |
 | Etotal =749.926    grad(E)=57.512     E(BOND)=222.389    E(ANGL)=366.541    |
 | E(IMPR)=54.159     E(VDW )=57.885     E(CDIH)=35.278     E(NOE )=13.674     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1565.844        E(kin)=789.333       temperature=984.412    |
 | Etotal =776.511    grad(E)=61.162     E(BOND)=238.065    E(ANGL)=358.274    |
 | E(IMPR)=70.059     E(VDW )=55.500     E(CDIH)=35.145     E(NOE )=19.468     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1578.447        E(kin)=778.574       temperature=970.994    |
 | Etotal =799.873    grad(E)=59.761     E(BOND)=212.534    E(ANGL)=373.799    |
 | E(IMPR)=98.379     E(VDW )=53.097     E(CDIH)=37.245     E(NOE )=24.819     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1609.040        E(kin)=796.584       temperature=993.456    |
 | Etotal =812.455    grad(E)=60.208     E(BOND)=232.167    E(ANGL)=374.571    |
 | E(IMPR)=81.303     E(VDW )=54.691     E(CDIH)=41.190     E(NOE )=28.533     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1605.375        E(kin)=759.805       temperature=947.587    |
 | Etotal =845.570    grad(E)=61.171     E(BOND)=239.975    E(ANGL)=385.242    |
 | E(IMPR)=87.164     E(VDW )=50.284     E(CDIH)=53.586     E(NOE )=29.319     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1618.909        E(kin)=783.956       temperature=977.707    |
 | Etotal =834.953    grad(E)=58.804     E(BOND)=200.343    E(ANGL)=434.077    |
 | E(IMPR)=76.266     E(VDW )=44.865     E(CDIH)=64.463     E(NOE )=14.939     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1599.853        E(kin)=828.727       temperature=1033.542   |
 | Etotal =771.126    grad(E)=59.796     E(BOND)=220.658    E(ANGL)=377.494    |
 | E(IMPR)=69.601     E(VDW )=39.797     E(CDIH)=44.065     E(NOE )=19.512     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1608.534        E(kin)=807.283       temperature=1006.798   |
 | Etotal =801.251    grad(E)=60.629     E(BOND)=243.204    E(ANGL)=375.716    |
 | E(IMPR)=72.751     E(VDW )=36.817     E(CDIH)=41.199     E(NOE )=31.563     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1631.573        E(kin)=823.419       temperature=1026.923   |
 | Etotal =808.154    grad(E)=61.702     E(BOND)=230.826    E(ANGL)=379.209    |
 | E(IMPR)=84.749     E(VDW )=34.360     E(CDIH)=55.007     E(NOE )=24.003     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1581.647        E(kin)=788.116       temperature=982.894    |
 | Etotal =793.531    grad(E)=60.153     E(BOND)=234.672    E(ANGL)=363.533    |
 | E(IMPR)=75.225     E(VDW )=31.383     E(CDIH)=59.606     E(NOE )=29.113     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1591.140        E(kin)=827.090       temperature=1031.501   |
 | Etotal =764.050    grad(E)=58.437     E(BOND)=223.006    E(ANGL)=374.572    |
 | E(IMPR)=92.234     E(VDW )=25.929     E(CDIH)=41.447     E(NOE )=6.861      |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1523.788        E(kin)=774.105       temperature=965.421    |
 | Etotal =749.683    grad(E)=58.032     E(BOND)=207.157    E(ANGL)=358.542    |
 | E(IMPR)=96.675     E(VDW )=25.277     E(CDIH)=35.472     E(NOE )=26.562     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1591.810        E(kin)=820.206       temperature=1022.915   |
 | Etotal =771.605    grad(E)=56.539     E(BOND)=201.138    E(ANGL)=390.246    |
 | E(IMPR)=91.474     E(VDW )=27.082     E(CDIH)=49.288     E(NOE )=12.377     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1584.294        E(kin)=810.640       temperature=1010.986   |
 | Etotal =773.654    grad(E)=58.888     E(BOND)=218.647    E(ANGL)=381.847    |
 | E(IMPR)=80.334     E(VDW )=29.594     E(CDIH)=43.009     E(NOE )=20.223     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1574.146        E(kin)=775.449       temperature=967.098    |
 | Etotal =798.697    grad(E)=60.151     E(BOND)=230.298    E(ANGL)=403.369    |
 | E(IMPR)=68.722     E(VDW )=30.579     E(CDIH)=35.662     E(NOE )=30.067     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1588.208        E(kin)=805.948       temperature=1005.134   |
 | Etotal =782.260    grad(E)=59.666     E(BOND)=233.745    E(ANGL)=358.956    |
 | E(IMPR)=98.492     E(VDW )=31.556     E(CDIH)=33.732     E(NOE )=25.779     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1553.260        E(kin)=813.818       temperature=1014.949   |
 | Etotal =739.441    grad(E)=58.546     E(BOND)=225.534    E(ANGL)=359.775    |
 | E(IMPR)=68.951     E(VDW )=31.383     E(CDIH)=36.507     E(NOE )=17.291     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1607.187        E(kin)=762.367       temperature=950.782    |
 | Etotal =844.820    grad(E)=61.560     E(BOND)=253.014    E(ANGL)=422.797    |
 | E(IMPR)=84.180     E(VDW )=33.241     E(CDIH)=41.572     E(NOE )=10.016     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1598.487        E(kin)=806.794       temperature=1006.188   |
 | Etotal =791.693    grad(E)=61.026     E(BOND)=242.863    E(ANGL)=372.453    |
 | E(IMPR)=82.224     E(VDW )=33.429     E(CDIH)=43.706     E(NOE )=17.018     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1582.219        E(kin)=824.853       temperature=1028.711   |
 | Etotal =757.366    grad(E)=61.947     E(BOND)=238.677    E(ANGL)=352.435    |
 | E(IMPR)=68.892     E(VDW )=36.205     E(CDIH)=31.654     E(NOE )=29.503     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1575.542        E(kin)=779.409       temperature=972.036    |
 | Etotal =796.133    grad(E)=62.299     E(BOND)=230.555    E(ANGL)=409.145    |
 | E(IMPR)=69.292     E(VDW )=39.047     E(CDIH)=25.944     E(NOE )=22.151     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1589.412        E(kin)=811.971       temperature=1012.645   |
 | Etotal =777.441    grad(E)=61.400     E(BOND)=234.203    E(ANGL)=385.432    |
 | E(IMPR)=62.081     E(VDW )=38.155     E(CDIH)=36.642     E(NOE )=20.928     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1594.290        E(kin)=816.399       temperature=1018.168   |
 | Etotal =777.890    grad(E)=58.697     E(BOND)=245.085    E(ANGL)=356.753    |
 | E(IMPR)=74.012     E(VDW )=39.321     E(CDIH)=37.603     E(NOE )=25.115     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1610.615        E(kin)=832.742       temperature=1038.549   |
 | Etotal =777.874    grad(E)=58.200     E(BOND)=205.547    E(ANGL)=380.549    |
 | E(IMPR)=98.692     E(VDW )=40.898     E(CDIH)=33.203     E(NOE )=18.984     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1554.813        E(kin)=793.020       temperature=989.010    |
 | Etotal =761.794    grad(E)=59.967     E(BOND)=229.319    E(ANGL)=380.938    |
 | E(IMPR)=68.888     E(VDW )=39.870     E(CDIH)=20.040     E(NOE )=22.739     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1564.556        E(kin)=771.401       temperature=962.048    |
 | Etotal =793.155    grad(E)=59.500     E(BOND)=225.620    E(ANGL)=411.760    |
 | E(IMPR)=66.412     E(VDW )=40.149     E(CDIH)=25.066     E(NOE )=24.149     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1600.019        E(kin)=829.365       temperature=1034.339   |
 | Etotal =770.654    grad(E)=60.114     E(BOND)=235.404    E(ANGL)=361.396    |
 | E(IMPR)=72.302     E(VDW )=40.411     E(CDIH)=34.676     E(NOE )=26.465     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1577.028        E(kin)=786.266       temperature=980.588    |
 | Etotal =790.762    grad(E)=62.220     E(BOND)=246.463    E(ANGL)=384.515    |
 | E(IMPR)=70.337     E(VDW )=35.498     E(CDIH)=29.040     E(NOE )=24.907     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1562.468        E(kin)=791.753       temperature=987.430    |
 | Etotal =770.716    grad(E)=61.085     E(BOND)=233.877    E(ANGL)=374.806    |
 | E(IMPR)=82.674     E(VDW )=32.148     E(CDIH)=29.951     E(NOE )=17.260     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1563.539        E(kin)=820.110       temperature=1022.796   |
 | Etotal =743.429    grad(E)=58.287     E(BOND)=221.401    E(ANGL)=347.508    |
 | E(IMPR)=85.421     E(VDW )=31.338     E(CDIH)=31.122     E(NOE )=26.640     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1603.236        E(kin)=839.468       temperature=1046.938   |
 | Etotal =763.768    grad(E)=60.685     E(BOND)=215.789    E(ANGL)=387.192    |
 | E(IMPR)=69.520     E(VDW )=32.999     E(CDIH)=38.613     E(NOE )=19.653     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1590.860        E(kin)=788.253       temperature=983.066    |
 | Etotal =802.606    grad(E)=64.181     E(BOND)=270.964    E(ANGL)=368.296    |
 | E(IMPR)=75.840     E(VDW )=34.289     E(CDIH)=25.091     E(NOE )=28.127     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1596.271        E(kin)=766.380       temperature=955.787    |
 | Etotal =829.890    grad(E)=62.028     E(BOND)=236.403    E(ANGL)=402.811    |
 | E(IMPR)=98.019     E(VDW )=34.164     E(CDIH)=31.729     E(NOE )=26.764     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1589.572        E(kin)=768.446       temperature=958.364    |
 | Etotal =821.126    grad(E)=64.573     E(BOND)=267.849    E(ANGL)=405.575    |
 | E(IMPR)=66.797     E(VDW )=32.738     E(CDIH)=34.064     E(NOE )=14.103     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1586.856        E(kin)=803.102       temperature=1001.585   |
 | Etotal =783.754    grad(E)=59.306     E(BOND)=214.569    E(ANGL)=390.706    |
 | E(IMPR)=80.985     E(VDW )=32.558     E(CDIH)=42.784     E(NOE )=22.151     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1590.532        E(kin)=812.644       temperature=1013.485   |
 | Etotal =777.888    grad(E)=62.548     E(BOND)=250.356    E(ANGL)=357.092    |
 | E(IMPR)=66.721     E(VDW )=27.576     E(CDIH)=43.142     E(NOE )=33.001     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1587.042        E(kin)=819.104       temperature=1021.541   |
 | Etotal =767.938    grad(E)=59.204     E(BOND)=229.262    E(ANGL)=389.656    |
 | E(IMPR)=73.160     E(VDW )=27.070     E(CDIH)=32.944     E(NOE )=15.847     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1563.550        E(kin)=825.040       temperature=1028.944   |
 | Etotal =738.510    grad(E)=61.483     E(BOND)=239.197    E(ANGL)=358.708    |
 | E(IMPR)=72.919     E(VDW )=25.969     E(CDIH)=22.505     E(NOE )=19.212     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1552.748        E(kin)=777.052       temperature=969.097    |
 | Etotal =775.696    grad(E)=60.212     E(BOND)=232.521    E(ANGL)=369.313    |
 | E(IMPR)=91.518     E(VDW )=25.288     E(CDIH)=19.061     E(NOE )=37.995     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1582.999        E(kin)=795.924       temperature=992.633    |
 | Etotal =787.074    grad(E)=61.175     E(BOND)=244.100    E(ANGL)=392.054    |
 | E(IMPR)=77.344     E(VDW )=22.662     E(CDIH)=25.941     E(NOE )=24.973     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1558.140        E(kin)=806.581       temperature=1005.923   |
 | Etotal =751.559    grad(E)=59.510     E(BOND)=219.119    E(ANGL)=369.879    |
 | E(IMPR)=92.612     E(VDW )=18.491     E(CDIH)=34.261     E(NOE )=17.198     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1537.139        E(kin)=810.187       temperature=1010.421   |
 | Etotal =726.951    grad(E)=58.886     E(BOND)=212.401    E(ANGL)=376.218    |
 | E(IMPR)=89.059     E(VDW )=15.878     E(CDIH)=22.838     E(NOE )=10.557     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1561.964        E(kin)=819.697       temperature=1022.281   |
 | Etotal =742.266    grad(E)=58.914     E(BOND)=215.712    E(ANGL)=373.482    |
 | E(IMPR)=81.892     E(VDW )=16.647     E(CDIH)=28.309     E(NOE )=26.224     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1566.698        E(kin)=829.110       temperature=1034.020   |
 | Etotal =737.588    grad(E)=61.529     E(BOND)=224.269    E(ANGL)=363.066    |
 | E(IMPR)=85.535     E(VDW )=16.302     E(CDIH)=17.310     E(NOE )=31.104     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1551.105        E(kin)=789.079       temperature=984.096    |
 | Etotal =762.026    grad(E)=61.417     E(BOND)=224.924    E(ANGL)=400.769    |
 | E(IMPR)=82.827     E(VDW )=16.382     E(CDIH)=20.418     E(NOE )=16.707     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1546.493        E(kin)=803.947       temperature=1002.638   |
 | Etotal =742.547    grad(E)=59.195     E(BOND)=221.925    E(ANGL)=381.436    |
 | E(IMPR)=69.306     E(VDW )=18.412     E(CDIH)=22.841     E(NOE )=28.626     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1552.770        E(kin)=850.144       temperature=1060.253   |
 | Etotal =702.626    grad(E)=58.366     E(BOND)=220.354    E(ANGL)=357.480    |
 | E(IMPR)=59.411     E(VDW )=17.958     E(CDIH)=24.103     E(NOE )=23.320     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1588.329        E(kin)=820.685       temperature=1023.512   |
 | Etotal =767.644    grad(E)=60.945     E(BOND)=226.734    E(ANGL)=397.353    |
 | E(IMPR)=73.349     E(VDW )=18.825     E(CDIH)=22.584     E(NOE )=28.798     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1572.560        E(kin)=805.282       temperature=1004.303   |
 | Etotal =767.279    grad(E)=64.076     E(BOND)=253.332    E(ANGL)=349.951    |
 | E(IMPR)=83.723     E(VDW )=18.138     E(CDIH)=17.798     E(NOE )=44.336     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1579.352        E(kin)=766.797       temperature=956.307    |
 | Etotal =812.556    grad(E)=64.515     E(BOND)=249.243    E(ANGL)=413.259    |
 | E(IMPR)=85.773     E(VDW )=16.077     E(CDIH)=15.415     E(NOE )=32.789     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1581.523        E(kin)=825.990       temperature=1030.128   |
 | Etotal =755.533    grad(E)=62.262     E(BOND)=233.937    E(ANGL)=377.016    |
 | E(IMPR)=86.428     E(VDW )=15.274     E(CDIH)=19.563     E(NOE )=23.315     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1538.056        E(kin)=821.802       temperature=1024.907   |
 | Etotal =716.254    grad(E)=60.407     E(BOND)=241.761    E(ANGL)=338.430    |
 | E(IMPR)=78.125     E(VDW )=16.789     E(CDIH)=23.403     E(NOE )=17.746     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1521.623        E(kin)=799.302       temperature=996.845    |
 | Etotal =722.321    grad(E)=59.865     E(BOND)=227.272    E(ANGL)=349.503    |
 | E(IMPR)=71.398     E(VDW )=18.054     E(CDIH)=27.644     E(NOE )=28.451     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1555.651        E(kin)=811.610       temperature=1012.195   |
 | Etotal =744.041    grad(E)=60.789     E(BOND)=230.544    E(ANGL)=364.477    |
 | E(IMPR)=72.396     E(VDW )=21.828     E(CDIH)=32.949     E(NOE )=21.847     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1565.618        E(kin)=766.146       temperature=955.495    |
 | Etotal =799.472    grad(E)=63.978     E(BOND)=251.106    E(ANGL)=410.167    |
 | E(IMPR)=65.113     E(VDW )=24.394     E(CDIH)=21.689     E(NOE )=27.003     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1590.407        E(kin)=783.385       temperature=976.994    |
 | Etotal =807.023    grad(E)=63.826     E(BOND)=276.657    E(ANGL)=387.108    |
 | E(IMPR)=69.330     E(VDW )=25.580     E(CDIH)=18.859     E(NOE )=29.490     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1580.014        E(kin)=809.794       temperature=1009.930   |
 | Etotal =770.219    grad(E)=63.922     E(BOND)=241.378    E(ANGL)=389.615    |
 | E(IMPR)=62.307     E(VDW )=26.295     E(CDIH)=21.022     E(NOE )=29.602     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1600.090        E(kin)=833.155       temperature=1039.065   |
 | Etotal =766.935    grad(E)=61.349     E(BOND)=256.367    E(ANGL)=358.370    |
 | E(IMPR)=79.981     E(VDW )=25.704     E(CDIH)=23.528     E(NOE )=22.985     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1600.952        E(kin)=825.576       temperature=1029.612   |
 | Etotal =775.376    grad(E)=61.440     E(BOND)=236.720    E(ANGL)=367.378    |
 | E(IMPR)=76.831     E(VDW )=26.403     E(CDIH)=33.272     E(NOE )=34.772     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1617.539        E(kin)=753.507       temperature=939.732    |
 | Etotal =864.032    grad(E)=65.943     E(BOND)=265.979    E(ANGL)=419.672    |
 | E(IMPR)=87.305     E(VDW )=28.136     E(CDIH)=34.688     E(NOE )=28.253     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1593.046        E(kin)=800.897       temperature=998.834    |
 | Etotal =792.150    grad(E)=62.157     E(BOND)=218.576    E(ANGL)=394.518    |
 | E(IMPR)=96.779     E(VDW )=28.296     E(CDIH)=27.088     E(NOE )=26.892     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1572.240        E(kin)=782.671       temperature=976.104    |
 | Etotal =789.569    grad(E)=64.365     E(BOND)=269.049    E(ANGL)=364.206    |
 | E(IMPR)=74.588     E(VDW )=26.569     E(CDIH)=21.358     E(NOE )=33.798     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1580.303        E(kin)=808.182       temperature=1007.919   |
 | Etotal =772.122    grad(E)=62.448     E(BOND)=247.718    E(ANGL)=379.074    |
 | E(IMPR)=77.973     E(VDW )=26.588     E(CDIH)=24.185     E(NOE )=16.584     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1570.728        E(kin)=782.014       temperature=975.284    |
 | Etotal =788.714    grad(E)=61.179     E(BOND)=258.891    E(ANGL)=377.819    |
 | E(IMPR)=73.976     E(VDW )=24.663     E(CDIH)=27.230     E(NOE )=26.135     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1601.980        E(kin)=799.220       temperature=996.743    |
 | Etotal =802.760    grad(E)=61.815     E(BOND)=262.749    E(ANGL)=393.905    |
 | E(IMPR)=75.322     E(VDW )=23.658     E(CDIH)=27.917     E(NOE )=19.208     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1582.923        E(kin)=836.492       temperature=1043.227   |
 | Etotal =746.431    grad(E)=63.064     E(BOND)=244.918    E(ANGL)=368.490    |
 | E(IMPR)=65.253     E(VDW )=17.794     E(CDIH)=26.844     E(NOE )=23.132     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1602.106        E(kin)=779.007       temperature=971.534    |
 | Etotal =823.099    grad(E)=61.773     E(BOND)=259.154    E(ANGL)=403.073    |
 | E(IMPR)=94.448     E(VDW )=16.803     E(CDIH)=21.568     E(NOE )=28.053     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1600.062        E(kin)=757.032       temperature=944.128    |
 | Etotal =843.031    grad(E)=63.917     E(BOND)=252.482    E(ANGL)=447.777    |
 | E(IMPR)=70.866     E(VDW )=16.065     E(CDIH)=22.154     E(NOE )=33.687     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1589.192        E(kin)=797.888       temperature=995.081    |
 | Etotal =791.304    grad(E)=65.195     E(BOND)=254.479    E(ANGL)=399.292    |
 | E(IMPR)=70.379     E(VDW )=15.649     E(CDIH)=18.093     E(NOE )=33.412     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1571.003        E(kin)=800.024       temperature=997.745    |
 | Etotal =770.979    grad(E)=63.790     E(BOND)=253.160    E(ANGL)=369.963    |
 | E(IMPR)=87.271     E(VDW )=16.478     E(CDIH)=16.632     E(NOE )=27.476     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1539.110        E(kin)=808.144       temperature=1007.872   |
 | Etotal =730.967    grad(E)=62.794     E(BOND)=260.030    E(ANGL)=349.648    |
 | E(IMPR)=66.995     E(VDW )=18.080     E(CDIH)=19.200     E(NOE )=17.013     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1590.859        E(kin)=795.521       temperature=992.130    |
 | Etotal =795.338    grad(E)=63.774     E(BOND)=256.171    E(ANGL)=392.002    |
 | E(IMPR)=88.748     E(VDW )=18.321     E(CDIH)=27.784     E(NOE )=12.311     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1582.049        E(kin)=773.513       temperature=964.683    |
 | Etotal =808.536    grad(E)=67.048     E(BOND)=264.324    E(ANGL)=389.488    |
 | E(IMPR)=85.705     E(VDW )=18.348     E(CDIH)=25.362     E(NOE )=25.310     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1571.764        E(kin)=820.137       temperature=1022.830   |
 | Etotal =751.627    grad(E)=62.517     E(BOND)=241.723    E(ANGL)=371.501    |
 | E(IMPR)=77.072     E(VDW )=18.135     E(CDIH)=26.752     E(NOE )=16.444     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1576.296        E(kin)=779.273       temperature=971.866    |
 | Etotal =797.023    grad(E)=64.011     E(BOND)=270.128    E(ANGL)=377.782    |
 | E(IMPR)=77.557     E(VDW )=16.227     E(CDIH)=23.341     E(NOE )=31.988     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1558.143        E(kin)=829.069       temperature=1033.969   |
 | Etotal =729.074    grad(E)=61.451     E(BOND)=226.191    E(ANGL)=345.959    |
 | E(IMPR)=98.938     E(VDW )=17.218     E(CDIH)=19.933     E(NOE )=20.833     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1595.542        E(kin)=838.169       temperature=1045.318   |
 | Etotal =757.373    grad(E)=62.951     E(BOND)=230.467    E(ANGL)=363.860    |
 | E(IMPR)=101.975    E(VDW )=16.905     E(CDIH)=23.453     E(NOE )=20.713     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1580.835        E(kin)=792.553       temperature=988.429    |
 | Etotal =788.282    grad(E)=63.936     E(BOND)=254.693    E(ANGL)=388.191    |
 | E(IMPR)=87.078     E(VDW )=17.652     E(CDIH)=24.426     E(NOE )=16.242     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1589.836        E(kin)=793.486       temperature=989.592    |
 | Etotal =796.350    grad(E)=65.194     E(BOND)=262.372    E(ANGL)=393.845    |
 | E(IMPR)=83.447     E(VDW )=18.995     E(CDIH)=20.381     E(NOE )=17.309     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1586.704        E(kin)=780.328       temperature=973.182    |
 | Etotal =806.376    grad(E)=65.184     E(BOND)=261.132    E(ANGL)=399.863    |
 | E(IMPR)=90.039     E(VDW )=18.680     E(CDIH)=22.647     E(NOE )=14.015     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1560.845        E(kin)=790.977       temperature=986.463    |
 | Etotal =769.868    grad(E)=64.653     E(BOND)=274.172    E(ANGL)=384.528    |
 | E(IMPR)=61.651     E(VDW )=19.575     E(CDIH)=24.441     E(NOE )=5.501      |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1557.614        E(kin)=796.067       temperature=992.810    |
 | Etotal =761.547    grad(E)=64.083     E(BOND)=240.275    E(ANGL)=397.792    |
 | E(IMPR)=77.715     E(VDW )=20.567     E(CDIH)=15.043     E(NOE )=10.155     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1580.805        E(kin)=778.927       temperature=971.435    |
 | Etotal =801.878    grad(E)=67.956     E(BOND)=289.226    E(ANGL)=382.240    |
 | E(IMPR)=74.953     E(VDW )=21.237     E(CDIH)=17.907     E(NOE )=16.316     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1581.965        E(kin)=812.732       temperature=1013.594   |
 | Etotal =769.233    grad(E)=65.413     E(BOND)=282.972    E(ANGL)=357.380    |
 | E(IMPR)=69.511     E(VDW )=23.105     E(CDIH)=22.652     E(NOE )=13.613     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1576.817        E(kin)=782.914       temperature=976.407    |
 | Etotal =793.903    grad(E)=65.246     E(BOND)=264.841    E(ANGL)=384.395    |
 | E(IMPR)=71.713     E(VDW )=23.782     E(CDIH)=20.949     E(NOE )=28.224     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1578.899        E(kin)=823.363       temperature=1026.852   |
 | Etotal =755.536    grad(E)=62.236     E(BOND)=243.575    E(ANGL)=365.964    |
 | E(IMPR)=81.921     E(VDW )=23.759     E(CDIH)=25.325     E(NOE )=14.991     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1575.120        E(kin)=787.686       temperature=982.358    |
 | Etotal =787.434    grad(E)=65.165     E(BOND)=255.401    E(ANGL)=395.080    |
 | E(IMPR)=57.322     E(VDW )=22.732     E(CDIH)=17.718     E(NOE )=39.181     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1560.340        E(kin)=779.567       temperature=972.233    |
 | Etotal =780.773    grad(E)=62.899     E(BOND)=220.584    E(ANGL)=412.258    |
 | E(IMPR)=86.969     E(VDW )=22.958     E(CDIH)=17.740     E(NOE )=20.264     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1573.703        E(kin)=770.717       temperature=961.196    |
 | Etotal =802.986    grad(E)=67.649     E(BOND)=275.887    E(ANGL)=374.364    |
 | E(IMPR)=98.084     E(VDW )=22.538     E(CDIH)=14.987     E(NOE )=17.126     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1585.400        E(kin)=766.339       temperature=955.736    |
 | Etotal =819.061    grad(E)=66.257     E(BOND)=280.294    E(ANGL)=368.220    |
 | E(IMPR)=93.136     E(VDW )=23.616     E(CDIH)=28.943     E(NOE )=24.852     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1607.698        E(kin)=784.604       temperature=978.514    |
 | Etotal =823.095    grad(E)=65.232     E(BOND)=230.964    E(ANGL)=423.311    |
 | E(IMPR)=97.005     E(VDW )=23.056     E(CDIH)=25.547     E(NOE )=23.211     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1589.269        E(kin)=772.026       temperature=962.828    |
 | Etotal =817.243    grad(E)=66.850     E(BOND)=250.954    E(ANGL)=401.486    |
 | E(IMPR)=102.978    E(VDW )=21.697     E(CDIH)=27.794     E(NOE )=12.334     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1573.932        E(kin)=788.823       temperature=983.776    |
 | Etotal =785.109    grad(E)=63.861     E(BOND)=272.694    E(ANGL)=363.627    |
 | E(IMPR)=83.635     E(VDW )=19.732     E(CDIH)=30.870     E(NOE )=14.551     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1565.360        E(kin)=818.164       temperature=1020.369   |
 | Etotal =747.196    grad(E)=62.157     E(BOND)=258.512    E(ANGL)=349.490    |
 | E(IMPR)=72.930     E(VDW )=18.666     E(CDIH)=27.854     E(NOE )=19.745     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1584.501        E(kin)=820.623       temperature=1023.436   |
 | Etotal =763.878    grad(E)=63.872     E(BOND)=280.139    E(ANGL)=335.758    |
 | E(IMPR)=77.727     E(VDW )=19.057     E(CDIH)=25.252     E(NOE )=25.945     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1589.234        E(kin)=775.655       temperature=967.355    |
 | Etotal =813.578    grad(E)=66.889     E(BOND)=276.162    E(ANGL)=352.175    |
 | E(IMPR)=93.754     E(VDW )=20.477     E(CDIH)=32.619     E(NOE )=38.392     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1612.605        E(kin)=766.317       temperature=955.709    |
 | Etotal =846.288    grad(E)=66.951     E(BOND)=285.287    E(ANGL)=388.445    |
 | E(IMPR)=82.920     E(VDW )=22.554     E(CDIH)=38.249     E(NOE )=28.832     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1574.277        E(kin)=782.060       temperature=975.342    |
 | Etotal =792.216    grad(E)=64.232     E(BOND)=257.917    E(ANGL)=378.677    |
 | E(IMPR)=92.912     E(VDW )=21.511     E(CDIH)=21.709     E(NOE )=19.492     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1583.229        E(kin)=820.488       temperature=1023.267   |
 | Etotal =762.741    grad(E)=65.223     E(BOND)=254.990    E(ANGL)=378.340    |
 | E(IMPR)=72.713     E(VDW )=21.261     E(CDIH)=20.727     E(NOE )=14.710     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1594.246        E(kin)=784.905       temperature=978.890    |
 | Etotal =809.342    grad(E)=64.841     E(BOND)=274.703    E(ANGL)=383.847    |
 | E(IMPR)=88.373     E(VDW )=20.727     E(CDIH)=21.630     E(NOE )=20.062     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1571.032        E(kin)=831.499       temperature=1036.999   |
 | Etotal =739.533    grad(E)=61.964     E(BOND)=251.152    E(ANGL)=360.338    |
 | E(IMPR)=68.628     E(VDW )=18.562     E(CDIH)=19.073     E(NOE )=21.780     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1575.072        E(kin)=824.338       temperature=1028.069   |
 | Etotal =750.734    grad(E)=64.553     E(BOND)=248.521    E(ANGL)=376.376    |
 | E(IMPR)=63.892     E(VDW )=17.678     E(CDIH)=19.610     E(NOE )=24.657     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1585.607        E(kin)=805.995       temperature=1005.193   |
 | Etotal =779.611    grad(E)=65.854     E(BOND)=250.655    E(ANGL)=390.262    |
 | E(IMPR)=71.868     E(VDW )=19.222     E(CDIH)=28.005     E(NOE )=19.599     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1594.692        E(kin)=802.558       temperature=1000.906   |
 | Etotal =792.134    grad(E)=63.354     E(BOND)=223.966    E(ANGL)=406.719    |
 | E(IMPR)=86.479     E(VDW )=20.802     E(CDIH)=29.049     E(NOE )=25.120     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1592.122        E(kin)=781.129       temperature=974.181    |
 | Etotal =810.993    grad(E)=67.484     E(BOND)=275.246    E(ANGL)=391.974    |
 | E(IMPR)=85.378     E(VDW )=19.645     E(CDIH)=19.798     E(NOE )=18.952     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1600.122        E(kin)=792.119       temperature=987.887    |
 | Etotal =808.003    grad(E)=65.917     E(BOND)=290.772    E(ANGL)=367.941    |
 | E(IMPR)=89.812     E(VDW )=18.987     E(CDIH)=13.833     E(NOE )=26.658     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1578.003        E(kin)=783.582       temperature=977.240    |
 | Etotal =794.421    grad(E)=65.813     E(BOND)=294.537    E(ANGL)=359.445    |
 | E(IMPR)=71.246     E(VDW )=20.486     E(CDIH)=19.581     E(NOE )=29.127     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1608.859        E(kin)=824.613       temperature=1028.411   |
 | Etotal =784.246    grad(E)=67.111     E(BOND)=249.122    E(ANGL)=378.305    |
 | E(IMPR)=75.355     E(VDW )=21.764     E(CDIH)=32.329     E(NOE )=27.372     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1629.723        E(kin)=814.360       temperature=1015.625   |
 | Etotal =815.363    grad(E)=67.682     E(BOND)=263.330    E(ANGL)=403.779    |
 | E(IMPR)=85.506     E(VDW )=23.039     E(CDIH)=21.738     E(NOE )=17.971     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1603.963        E(kin)=803.628       temperature=1002.241   |
 | Etotal =800.334    grad(E)=67.688     E(BOND)=285.928    E(ANGL)=389.173    |
 | E(IMPR)=69.162     E(VDW )=24.135     E(CDIH)=14.973     E(NOE )=16.962     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1608.972        E(kin)=806.044       temperature=1005.254   |
 | Etotal =802.928    grad(E)=65.846     E(BOND)=278.451    E(ANGL)=379.530    |
 | E(IMPR)=78.707     E(VDW )=25.233     E(CDIH)=28.208     E(NOE )=12.799     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1599.647        E(kin)=811.336       temperature=1011.854   |
 | Etotal =788.311    grad(E)=68.454     E(BOND)=283.904    E(ANGL)=349.110    |
 | E(IMPR)=74.549     E(VDW )=24.129     E(CDIH)=29.581     E(NOE )=27.038     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1618.309        E(kin)=765.455       temperature=954.633    |
 | Etotal =852.854    grad(E)=69.146     E(BOND)=284.653    E(ANGL)=413.090    |
 | E(IMPR)=77.823     E(VDW )=22.616     E(CDIH)=27.941     E(NOE )=26.731     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1584.746        E(kin)=797.688       temperature=994.832    |
 | Etotal =787.059    grad(E)=69.178     E(BOND)=271.226    E(ANGL)=377.997    |
 | E(IMPR)=70.573     E(VDW )=21.143     E(CDIH)=16.240     E(NOE )=29.879     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1582.865        E(kin)=804.722       temperature=1003.605   |
 | Etotal =778.143    grad(E)=69.756     E(BOND)=294.049    E(ANGL)=349.152    |
 | E(IMPR)=75.923     E(VDW )=19.771     E(CDIH)=13.594     E(NOE )=25.655     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1590.244        E(kin)=794.961       temperature=991.431    |
 | Etotal =795.283    grad(E)=65.259     E(BOND)=247.716    E(ANGL)=388.944    |
 | E(IMPR)=95.571     E(VDW )=20.411     E(CDIH)=12.849     E(NOE )=29.792     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1592.586        E(kin)=858.197       temperature=1070.296   |
 | Etotal =734.389    grad(E)=62.478     E(BOND)=262.846    E(ANGL)=333.944    |
 | E(IMPR)=80.833     E(VDW )=20.014     E(CDIH)=25.875     E(NOE )=10.877     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1601.848        E(kin)=798.492       temperature=995.835    |
 | Etotal =803.356    grad(E)=66.433     E(BOND)=255.252    E(ANGL)=418.736    |
 | E(IMPR)=77.130     E(VDW )=20.102     E(CDIH)=21.380     E(NOE )=10.756     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1561.824        E(kin)=813.149       temperature=1014.114   |
 | Etotal =748.675    grad(E)=64.571     E(BOND)=254.281    E(ANGL)=364.536    |
 | E(IMPR)=80.264     E(VDW )=18.213     E(CDIH)=13.790     E(NOE )=17.592     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1571.236        E(kin)=812.045       temperature=1012.737   |
 | Etotal =759.192    grad(E)=65.166     E(BOND)=281.847    E(ANGL)=363.775    |
 | E(IMPR)=68.926     E(VDW )=16.185     E(CDIH)=16.471     E(NOE )=11.987     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1577.699        E(kin)=755.281       temperature=941.944    |
 | Etotal =822.418    grad(E)=66.986     E(BOND)=272.442    E(ANGL)=420.349    |
 | E(IMPR)=62.789     E(VDW )=15.914     E(CDIH)=27.125     E(NOE )=23.800     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1566.028        E(kin)=849.397       temperature=1059.321   |
 | Etotal =716.631    grad(E)=62.421     E(BOND)=243.422    E(ANGL)=350.706    |
 | E(IMPR)=69.123     E(VDW )=15.654     E(CDIH)=27.927     E(NOE )=9.800      |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1572.864        E(kin)=816.951       temperature=1018.856   |
 | Etotal =755.913    grad(E)=63.399     E(BOND)=270.037    E(ANGL)=370.651    |
 | E(IMPR)=52.570     E(VDW )=13.998     E(CDIH)=27.435     E(NOE )=21.222     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1580.438        E(kin)=799.366       temperature=996.925    |
 | Etotal =781.071    grad(E)=66.535     E(BOND)=265.138    E(ANGL)=362.923    |
 | E(IMPR)=87.859     E(VDW )=13.313     E(CDIH)=22.685     E(NOE )=29.153     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1585.015        E(kin)=877.082       temperature=1093.848   |
 | Etotal =707.933    grad(E)=61.920     E(BOND)=217.002    E(ANGL)=364.524    |
 | E(IMPR)=67.151     E(VDW )=14.145     E(CDIH)=24.263     E(NOE )=20.848     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1597.362        E(kin)=828.019       temperature=1032.659   |
 | Etotal =769.343    grad(E)=64.964     E(BOND)=255.883    E(ANGL)=380.312    |
 | E(IMPR)=57.902     E(VDW )=14.601     E(CDIH)=39.958     E(NOE )=20.687     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1598.777        E(kin)=815.494       temperature=1017.039   |
 | Etotal =783.283    grad(E)=64.440     E(BOND)=265.997    E(ANGL)=409.799    |
 | E(IMPR)=47.189     E(VDW )=14.820     E(CDIH)=27.993     E(NOE )=17.485     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1593.002        E(kin)=808.797       temperature=1008.687   |
 | Etotal =784.206    grad(E)=67.751     E(BOND)=288.523    E(ANGL)=371.021    |
 | E(IMPR)=70.474     E(VDW )=14.523     E(CDIH)=20.008     E(NOE )=19.656     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1583.325        E(kin)=826.722       temperature=1031.042   |
 | Etotal =756.603    grad(E)=63.994     E(BOND)=239.724    E(ANGL)=387.245    |
 | E(IMPR)=73.303     E(VDW )=16.197     E(CDIH)=21.324     E(NOE )=18.811     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1580.815        E(kin)=836.076       temperature=1042.708   |
 | Etotal =744.739    grad(E)=64.290     E(BOND)=247.657    E(ANGL)=367.298    |
 | E(IMPR)=70.600     E(VDW )=17.335     E(CDIH)=17.880     E(NOE )=23.970     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1598.050        E(kin)=747.820       temperature=932.640    |
 | Etotal =850.230    grad(E)=68.074     E(BOND)=260.331    E(ANGL)=451.658    |
 | E(IMPR)=85.935     E(VDW )=19.920     E(CDIH)=16.828     E(NOE )=15.558     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1597.310        E(kin)=778.069       temperature=970.364    |
 | Etotal =819.242    grad(E)=69.498     E(BOND)=328.227    E(ANGL)=359.705    |
 | E(IMPR)=78.615     E(VDW )=20.147     E(CDIH)=20.216     E(NOE )=12.332     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1565.102        E(kin)=808.891       temperature=1008.804   |
 | Etotal =756.212    grad(E)=68.153     E(BOND)=302.918    E(ANGL)=320.642    |
 | E(IMPR)=76.195     E(VDW )=18.535     E(CDIH)=13.174     E(NOE )=24.748     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1575.750        E(kin)=809.738       temperature=1009.860   |
 | Etotal =766.012    grad(E)=65.547     E(BOND)=288.508    E(ANGL)=348.011    |
 | E(IMPR)=83.871     E(VDW )=18.154     E(CDIH)=18.700     E(NOE )=8.768      |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1583.656        E(kin)=755.265       temperature=941.925    |
 | Etotal =828.391    grad(E)=69.108     E(BOND)=309.974    E(ANGL)=375.248    |
 | E(IMPR)=83.790     E(VDW )=18.415     E(CDIH)=26.075     E(NOE )=14.890     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1594.565        E(kin)=836.984       temperature=1043.841   |
 | Etotal =757.581    grad(E)=65.905     E(BOND)=235.343    E(ANGL)=386.001    |
 | E(IMPR)=76.880     E(VDW )=19.264     E(CDIH)=22.576     E(NOE )=17.518     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1602.737        E(kin)=756.137       temperature=943.012    |
 | Etotal =846.599    grad(E)=69.556     E(BOND)=275.823    E(ANGL)=434.907    |
 | E(IMPR)=84.934     E(VDW )=18.033     E(CDIH)=18.986     E(NOE )=13.917     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1618.226        E(kin)=772.371       temperature=963.258    |
 | Etotal =845.855    grad(E)=67.128     E(BOND)=272.708    E(ANGL)=410.578    |
 | E(IMPR)=94.754     E(VDW )=20.405     E(CDIH)=31.607     E(NOE )=15.803     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1598.422        E(kin)=831.847       temperature=1037.434   |
 | Etotal =766.575    grad(E)=66.325     E(BOND)=249.133    E(ANGL)=380.382    |
 | E(IMPR)=79.622     E(VDW )=19.670     E(CDIH)=28.158     E(NOE )=9.610      |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1577.759        E(kin)=838.305       temperature=1045.488   |
 | Etotal =739.453    grad(E)=65.754     E(BOND)=249.748    E(ANGL)=351.022    |
 | E(IMPR)=66.529     E(VDW )=20.021     E(CDIH)=25.421     E(NOE )=26.712     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1572.905        E(kin)=783.165       temperature=976.720    |
 | Etotal =789.740    grad(E)=69.791     E(BOND)=278.575    E(ANGL)=374.800    |
 | E(IMPR)=69.853     E(VDW )=19.576     E(CDIH)=20.539     E(NOE )=26.396     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1586.635        E(kin)=806.263       temperature=1005.527   |
 | Etotal =780.372    grad(E)=66.072     E(BOND)=271.033    E(ANGL)=344.186    |
 | E(IMPR)=85.121     E(VDW )=21.012     E(CDIH)=26.261     E(NOE )=32.758     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1586.887        E(kin)=784.662       temperature=978.587    |
 | Etotal =802.226    grad(E)=70.677     E(BOND)=250.261    E(ANGL)=414.162    |
 | E(IMPR)=71.264     E(VDW )=20.470     E(CDIH)=24.920     E(NOE )=21.150     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1593.142        E(kin)=780.483       temperature=973.375    |
 | Etotal =812.659    grad(E)=69.692     E(BOND)=274.168    E(ANGL)=387.553    |
 | E(IMPR)=84.045     E(VDW )=18.835     E(CDIH)=34.404     E(NOE )=13.654     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1605.033        E(kin)=795.404       temperature=991.984    |
 | Etotal =809.629    grad(E)=69.048     E(BOND)=290.517    E(ANGL)=367.974    |
 | E(IMPR)=87.098     E(VDW )=19.012     E(CDIH)=26.075     E(NOE )=18.953     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1613.923        E(kin)=783.659       temperature=977.336    |
 | Etotal =830.264    grad(E)=69.883     E(BOND)=313.649    E(ANGL)=357.440    |
 | E(IMPR)=77.046     E(VDW )=19.372     E(CDIH)=24.102     E(NOE )=38.655     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1598.518        E(kin)=847.277       temperature=1056.677   |
 | Etotal =751.240    grad(E)=67.195     E(BOND)=256.565    E(ANGL)=364.797    |
 | E(IMPR)=69.248     E(VDW )=19.395     E(CDIH)=19.894     E(NOE )=21.341     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1571.952        E(kin)=734.158       temperature=915.601    |
 | Etotal =837.794    grad(E)=68.835     E(BOND)=293.598    E(ANGL)=410.680    |
 | E(IMPR)=72.057     E(VDW )=17.996     E(CDIH)=22.805     E(NOE )=20.658     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1587.993        E(kin)=805.525       temperature=1004.607   |
 | Etotal =782.467    grad(E)=70.957     E(BOND)=324.966    E(ANGL)=331.624    |
 | E(IMPR)=64.788     E(VDW )=18.066     E(CDIH)=22.134     E(NOE )=20.891     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1594.585        E(kin)=809.256       temperature=1009.259   |
 | Etotal =785.330    grad(E)=65.144     E(BOND)=256.282    E(ANGL)=393.951    |
 | E(IMPR)=65.951     E(VDW )=18.113     E(CDIH)=22.118     E(NOE )=28.915     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1572.676        E(kin)=793.565       temperature=989.690    |
 | Etotal =779.112    grad(E)=70.287     E(BOND)=311.334    E(ANGL)=328.858    |
 | E(IMPR)=67.525     E(VDW )=16.707     E(CDIH)=26.002     E(NOE )=28.685     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1562.083        E(kin)=842.317       temperature=1050.491   |
 | Etotal =719.766    grad(E)=65.225     E(BOND)=228.634    E(ANGL)=374.522    |
 | E(IMPR)=66.908     E(VDW )=18.611     E(CDIH)=15.060     E(NOE )=16.032     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1564.730        E(kin)=767.032       temperature=956.600    |
 | Etotal =797.698    grad(E)=69.666     E(BOND)=280.984    E(ANGL)=391.018    |
 | E(IMPR)=74.235     E(VDW )=18.101     E(CDIH)=16.722     E(NOE )=16.638     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1609.931        E(kin)=817.401       temperature=1019.417   |
 | Etotal =792.531    grad(E)=67.593     E(BOND)=262.750    E(ANGL)=424.571    |
 | E(IMPR)=56.174     E(VDW )=20.549     E(CDIH)=17.838     E(NOE )=10.649     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1596.552        E(kin)=774.647       temperature=966.097    |
 | Etotal =821.905    grad(E)=70.595     E(BOND)=318.410    E(ANGL)=383.559    |
 | E(IMPR)=67.975     E(VDW )=21.246     E(CDIH)=18.819     E(NOE )=11.896     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1589.032        E(kin)=807.051       temperature=1006.509   |
 | Etotal =781.982    grad(E)=64.361     E(BOND)=273.902    E(ANGL)=351.306    |
 | E(IMPR)=77.904     E(VDW )=22.081     E(CDIH)=28.731     E(NOE )=28.058     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1597.991        E(kin)=758.339       temperature=945.758    |
 | Etotal =839.653    grad(E)=67.988     E(BOND)=288.341    E(ANGL)=385.682    |
 | E(IMPR)=87.343     E(VDW )=22.845     E(CDIH)=26.472     E(NOE )=28.970     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1599.526        E(kin)=816.870       temperature=1018.755   |
 | Etotal =782.655    grad(E)=68.884     E(BOND)=283.964    E(ANGL)=361.218    |
 | E(IMPR)=67.845     E(VDW )=22.977     E(CDIH)=28.674     E(NOE )=17.978     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1593.614        E(kin)=779.668       temperature=972.359    |
 | Etotal =813.946    grad(E)=68.192     E(BOND)=267.582    E(ANGL)=380.474    |
 | E(IMPR)=91.324     E(VDW )=22.228     E(CDIH)=29.045     E(NOE )=23.292     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1616.188        E(kin)=785.264       temperature=979.338    |
 | Etotal =830.924    grad(E)=68.256     E(BOND)=287.399    E(ANGL)=385.642    |
 | E(IMPR)=84.177     E(VDW )=21.137     E(CDIH)=33.525     E(NOE )=19.044     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1583.732        E(kin)=810.447       temperature=1010.745   |
 | Etotal =773.285    grad(E)=66.541     E(BOND)=265.245    E(ANGL)=365.437    |
 | E(IMPR)=84.382     E(VDW )=18.606     E(CDIH)=20.463     E(NOE )=19.152     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1592.889        E(kin)=802.387       temperature=1000.693   |
 | Etotal =790.502    grad(E)=67.371     E(BOND)=281.633    E(ANGL)=371.019    |
 | E(IMPR)=60.784     E(VDW )=17.535     E(CDIH)=27.741     E(NOE )=31.790     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1583.980        E(kin)=764.856       temperature=953.886    |
 | Etotal =819.125    grad(E)=71.216     E(BOND)=308.883    E(ANGL)=377.816    |
 | E(IMPR)=76.723     E(VDW )=17.619     E(CDIH)=21.434     E(NOE )=16.649     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1569.796        E(kin)=810.103       temperature=1010.316   |
 | Etotal =759.693    grad(E)=67.028     E(BOND)=244.502    E(ANGL)=376.931    |
 | E(IMPR)=80.582     E(VDW )=16.319     E(CDIH)=20.611     E(NOE )=20.748     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1561.242        E(kin)=778.639       temperature=971.076    |
 | Etotal =782.603    grad(E)=66.307     E(BOND)=274.768    E(ANGL)=368.164    |
 | E(IMPR)=85.226     E(VDW )=15.996     E(CDIH)=19.147     E(NOE )=19.303     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1585.202        E(kin)=774.140       temperature=965.465    |
 | Etotal =811.062    grad(E)=69.950     E(BOND)=299.839    E(ANGL)=370.240    |
 | E(IMPR)=84.693     E(VDW )=17.114     E(CDIH)=23.086     E(NOE )=16.088     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1568.437        E(kin)=814.424       temperature=1015.705   |
 | Etotal =754.013    grad(E)=65.124     E(BOND)=248.803    E(ANGL)=373.549    |
 | E(IMPR)=71.519     E(VDW )=17.571     E(CDIH)=25.630     E(NOE )=16.941     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1576.711        E(kin)=770.263       temperature=960.629    |
 | Etotal =806.448    grad(E)=68.962     E(BOND)=268.865    E(ANGL)=399.753    |
 | E(IMPR)=74.582     E(VDW )=17.863     E(CDIH)=35.263     E(NOE )=10.123     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1576.727        E(kin)=831.675       temperature=1037.219   |
 | Etotal =745.052    grad(E)=65.405     E(BOND)=267.500    E(ANGL)=349.132    |
 | E(IMPR)=67.495     E(VDW )=16.707     E(CDIH)=25.768     E(NOE )=18.449     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1579.013        E(kin)=816.961       temperature=1018.869   |
 | Etotal =762.052    grad(E)=67.008     E(BOND)=263.735    E(ANGL)=369.407    |
 | E(IMPR)=76.058     E(VDW )=15.141     E(CDIH)=25.793     E(NOE )=11.920     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1579.923        E(kin)=732.687       temperature=913.767    |
 | Etotal =847.236    grad(E)=71.496     E(BOND)=322.311    E(ANGL)=387.498    |
 | E(IMPR)=79.914     E(VDW )=18.192     E(CDIH)=20.892     E(NOE )=18.430     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1586.467        E(kin)=834.583       temperature=1040.846   |
 | Etotal =751.884    grad(E)=64.430     E(BOND)=229.445    E(ANGL)=372.632    |
 | E(IMPR)=81.826     E(VDW )=20.079     E(CDIH)=26.899     E(NOE )=21.002     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1594.733        E(kin)=788.399       temperature=983.248    |
 | Etotal =806.334    grad(E)=66.719     E(BOND)=276.460    E(ANGL)=374.517    |
 | E(IMPR)=80.096     E(VDW )=20.926     E(CDIH)=19.540     E(NOE )=34.795     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1586.200        E(kin)=787.723       temperature=982.404    |
 | Etotal =798.477    grad(E)=63.997     E(BOND)=253.241    E(ANGL)=376.077    |
 | E(IMPR)=93.024     E(VDW )=21.268     E(CDIH)=24.426     E(NOE )=30.441     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1587.620        E(kin)=796.320       temperature=993.127    |
 | Etotal =791.299    grad(E)=65.710     E(BOND)=256.435    E(ANGL)=389.079    |
 | E(IMPR)=82.064     E(VDW )=20.427     E(CDIH)=21.335     E(NOE )=21.959     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1626.271        E(kin)=804.573       temperature=1003.419   |
 | Etotal =821.698    grad(E)=66.769     E(BOND)=287.966    E(ANGL)=364.024    |
 | E(IMPR)=90.955     E(VDW )=20.096     E(CDIH)=27.613     E(NOE )=31.044     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1588.923        E(kin)=747.397       temperature=932.113    |
 | Etotal =841.526    grad(E)=67.600     E(BOND)=277.419    E(ANGL)=414.784    |
 | E(IMPR)=88.027     E(VDW )=21.558     E(CDIH)=21.821     E(NOE )=17.916     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1577.167        E(kin)=799.937       temperature=997.638    |
 | Etotal =777.230    grad(E)=64.879     E(BOND)=257.766    E(ANGL)=391.334    |
 | E(IMPR)=64.411     E(VDW )=20.505     E(CDIH)=20.559     E(NOE )=22.655     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1571.254        E(kin)=805.303       temperature=1004.329   |
 | Etotal =765.951    grad(E)=65.495     E(BOND)=251.083    E(ANGL)=364.605    |
 | E(IMPR)=92.389     E(VDW )=17.936     E(CDIH)=17.725     E(NOE )=22.215     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1564.750        E(kin)=797.189       temperature=994.210    |
 | Etotal =767.562    grad(E)=65.752     E(BOND)=259.632    E(ANGL)=375.404    |
 | E(IMPR)=75.936     E(VDW )=17.720     E(CDIH)=21.736     E(NOE )=17.134     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1567.571        E(kin)=807.324       temperature=1006.850   |
 | Etotal =760.246    grad(E)=67.590     E(BOND)=261.702    E(ANGL)=357.607    |
 | E(IMPR)=80.782     E(VDW )=17.829     E(CDIH)=22.717     E(NOE )=19.609     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1549.673        E(kin)=802.947       temperature=1001.391   |
 | Etotal =746.726    grad(E)=65.358     E(BOND)=263.344    E(ANGL)=347.250    |
 | E(IMPR)=87.679     E(VDW )=17.035     E(CDIH)=17.580     E(NOE )=13.839     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1552.551        E(kin)=812.616       temperature=1013.449   |
 | Etotal =739.936    grad(E)=65.133     E(BOND)=269.656    E(ANGL)=351.922    |
 | E(IMPR)=69.656     E(VDW )=17.440     E(CDIH)=16.536     E(NOE )=14.726     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1553.637        E(kin)=775.766       temperature=967.493    |
 | Etotal =777.871    grad(E)=67.871     E(BOND)=290.532    E(ANGL)=356.107    |
 | E(IMPR)=78.557     E(VDW )=15.231     E(CDIH)=18.082     E(NOE )=19.363     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1560.445        E(kin)=818.283       temperature=1020.518   |
 | Etotal =742.162    grad(E)=65.845     E(BOND)=257.889    E(ANGL)=364.195    |
 | E(IMPR)=72.417     E(VDW )=15.667     E(CDIH)=19.222     E(NOE )=12.772     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1558.611        E(kin)=809.386       temperature=1009.422   |
 | Etotal =749.224    grad(E)=69.003     E(BOND)=255.047    E(ANGL)=366.654    |
 | E(IMPR)=72.702     E(VDW )=16.521     E(CDIH)=22.705     E(NOE )=15.595     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1577.640        E(kin)=813.256       temperature=1014.248   |
 | Etotal =764.384    grad(E)=68.041     E(BOND)=279.884    E(ANGL)=354.674    |
 | E(IMPR)=70.658     E(VDW )=18.159     E(CDIH)=25.299     E(NOE )=15.710     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1592.534        E(kin)=796.107       temperature=992.861    |
 | Etotal =796.427    grad(E)=69.696     E(BOND)=303.505    E(ANGL)=353.447    |
 | E(IMPR)=83.569     E(VDW )=17.588     E(CDIH)=27.019     E(NOE )=11.300     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1572.769        E(kin)=816.451       temperature=1018.232   |
 | Etotal =756.318    grad(E)=66.381     E(BOND)=274.452    E(ANGL)=336.194    |
 | E(IMPR)=86.656     E(VDW )=17.085     E(CDIH)=26.194     E(NOE )=15.737     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1576.460        E(kin)=752.713       temperature=938.742    |
 | Etotal =823.747    grad(E)=69.094     E(BOND)=303.572    E(ANGL)=378.028    |
 | E(IMPR)=84.922     E(VDW )=16.496     E(CDIH)=26.647     E(NOE )=14.081     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1565.500        E(kin)=794.948       temperature=991.415    |
 | Etotal =770.552    grad(E)=67.357     E(BOND)=267.172    E(ANGL)=374.757    |
 | E(IMPR)=78.405     E(VDW )=15.893     E(CDIH)=19.487     E(NOE )=14.838     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1567.774        E(kin)=808.613       temperature=1008.457   |
 | Etotal =759.161    grad(E)=65.589     E(BOND)=292.718    E(ANGL)=346.755    |
 | E(IMPR)=74.703     E(VDW )=16.904     E(CDIH)=21.452     E(NOE )=6.630      |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1594.244        E(kin)=751.775       temperature=937.573    |
 | Etotal =842.469    grad(E)=69.352     E(BOND)=288.547    E(ANGL)=411.084    |
 | E(IMPR)=82.353     E(VDW )=17.210     E(CDIH)=16.649     E(NOE )=26.626     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1559.331        E(kin)=828.966       temperature=1033.841   |
 | Etotal =730.364    grad(E)=64.326     E(BOND)=235.027    E(ANGL)=380.426    |
 | E(IMPR)=66.855     E(VDW )=17.935     E(CDIH)=14.063     E(NOE )=16.058     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1571.560        E(kin)=808.409       temperature=1008.203   |
 | Etotal =763.152    grad(E)=66.830     E(BOND)=283.893    E(ANGL)=354.580    |
 | E(IMPR)=68.469     E(VDW )=20.071     E(CDIH)=19.536     E(NOE )=16.602     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1571.419        E(kin)=817.896       temperature=1020.035   |
 | Etotal =753.524    grad(E)=65.060     E(BOND)=254.073    E(ANGL)=380.515    |
 | E(IMPR)=63.156     E(VDW )=21.086     E(CDIH)=21.577     E(NOE )=13.116     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1598.689        E(kin)=801.526       temperature=999.618    |
 | Etotal =797.164    grad(E)=69.803     E(BOND)=301.420    E(ANGL)=356.147    |
 | E(IMPR)=70.608     E(VDW )=22.013     E(CDIH)=28.809     E(NOE )=18.166     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1565.987        E(kin)=820.829       temperature=1023.693   |
 | Etotal =745.157    grad(E)=66.326     E(BOND)=264.602    E(ANGL)=369.276    |
 | E(IMPR)=62.128     E(VDW )=22.439     E(CDIH)=20.291     E(NOE )=6.423      |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1567.920        E(kin)=785.627       temperature=979.791    |
 | Etotal =782.293    grad(E)=66.021     E(BOND)=283.102    E(ANGL)=357.694    |
 | E(IMPR)=77.859     E(VDW )=21.931     E(CDIH)=22.354     E(NOE )=19.352     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1580.568        E(kin)=833.888       temperature=1039.979   |
 | Etotal =746.680    grad(E)=65.423     E(BOND)=265.703    E(ANGL)=354.363    |
 | E(IMPR)=67.993     E(VDW )=21.657     E(CDIH)=15.866     E(NOE )=21.099     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1550.549        E(kin)=810.029       temperature=1010.223   |
 | Etotal =740.520    grad(E)=64.828     E(BOND)=247.113    E(ANGL)=345.128    |
 | E(IMPR)=93.408     E(VDW )=21.045     E(CDIH)=11.811     E(NOE )=22.014     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2843.002        E(kin)=803.358       temperature=1001.904   |
 | Etotal =2039.643   grad(E)=147.386    E(BOND)=279.913    E(ANGL)=874.957    |
 | E(IMPR)=844.580    E(VDW )=19.382     E(CDIH)=9.215      E(NOE )=11.597     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1788.186        E(kin)=822.277       temperature=1025.498   |
 | Etotal =965.910    grad(E)=102.476    E(BOND)=294.521    E(ANGL)=444.781    |
 | E(IMPR)=165.395    E(VDW )=20.316     E(CDIH)=19.678     E(NOE )=21.218     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1718.689        E(kin)=792.691       temperature=988.601    |
 | Etotal =925.998    grad(E)=96.556     E(BOND)=299.814    E(ANGL)=426.789    |
 | E(IMPR)=143.548    E(VDW )=19.443     E(CDIH)=17.280     E(NOE )=19.124     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1693.473        E(kin)=816.546       temperature=1018.351   |
 | Etotal =876.928    grad(E)=97.867     E(BOND)=278.492    E(ANGL)=415.499    |
 | E(IMPR)=135.024    E(VDW )=18.140     E(CDIH)=8.370      E(NOE )=21.402     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1669.271        E(kin)=797.294       temperature=994.340    |
 | Etotal =871.977    grad(E)=93.114     E(BOND)=268.188    E(ANGL)=424.677    |
 | E(IMPR)=126.811    E(VDW )=18.152     E(CDIH)=11.914     E(NOE )=22.236     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1682.755        E(kin)=746.399       temperature=930.868    |
 | Etotal =936.356    grad(E)=96.702     E(BOND)=280.978    E(ANGL)=464.613    |
 | E(IMPR)=135.893    E(VDW )=18.947     E(CDIH)=16.846     E(NOE )=19.079     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1718.326        E(kin)=781.979       temperature=975.241    |
 | Etotal =936.347    grad(E)=99.451     E(BOND)=297.290    E(ANGL)=433.763    |
 | E(IMPR)=148.984    E(VDW )=20.259     E(CDIH)=21.430     E(NOE )=14.621     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1685.602        E(kin)=807.415       temperature=1006.963   |
 | Etotal =878.188    grad(E)=98.989     E(BOND)=263.630    E(ANGL)=423.274    |
 | E(IMPR)=136.993    E(VDW )=19.359     E(CDIH)=14.322     E(NOE )=20.610     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1705.888        E(kin)=833.707       temperature=1039.753   |
 | Etotal =872.182    grad(E)=97.907     E(BOND)=295.206    E(ANGL)=398.880    |
 | E(IMPR)=121.434    E(VDW )=18.096     E(CDIH)=14.318     E(NOE )=24.248     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1704.280        E(kin)=823.889       temperature=1027.509   |
 | Etotal =880.391    grad(E)=94.438     E(BOND)=296.336    E(ANGL)=403.372    |
 | E(IMPR)=125.327    E(VDW )=18.821     E(CDIH)=11.234     E(NOE )=25.300     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1700.166        E(kin)=817.374       temperature=1019.383   |
 | Etotal =882.793    grad(E)=95.572     E(BOND)=285.204    E(ANGL)=417.752    |
 | E(IMPR)=129.322    E(VDW )=19.530     E(CDIH)=15.589     E(NOE )=15.395     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1679.932        E(kin)=816.319       temperature=1018.068   |
 | Etotal =863.613    grad(E)=93.730     E(BOND)=282.194    E(ANGL)=401.406    |
 | E(IMPR)=116.847    E(VDW )=21.640     E(CDIH)=16.565     E(NOE )=24.961     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1717.736        E(kin)=801.047       temperature=999.022    |
 | Etotal =916.688    grad(E)=99.937     E(BOND)=328.833    E(ANGL)=385.904    |
 | E(IMPR)=133.020    E(VDW )=20.906     E(CDIH)=16.049     E(NOE )=31.977     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1688.646        E(kin)=826.865       temperature=1031.220   |
 | Etotal =861.781    grad(E)=93.128     E(BOND)=253.534    E(ANGL)=433.587    |
 | E(IMPR)=106.811    E(VDW )=20.554     E(CDIH)=14.996     E(NOE )=32.298     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1695.477        E(kin)=766.532       temperature=955.977    |
 | Etotal =928.945    grad(E)=97.426     E(BOND)=301.246    E(ANGL)=465.803    |
 | E(IMPR)=99.759     E(VDW )=21.292     E(CDIH)=16.967     E(NOE )=23.878     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1686.771        E(kin)=778.148       temperature=970.464    |
 | Etotal =908.622    grad(E)=97.342     E(BOND)=316.272    E(ANGL)=424.230    |
 | E(IMPR)=109.420    E(VDW )=21.723     E(CDIH)=13.674     E(NOE )=23.304     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1688.845        E(kin)=790.721       temperature=986.144    |
 | Etotal =898.124    grad(E)=98.339     E(BOND)=287.061    E(ANGL)=435.259    |
 | E(IMPR)=117.802    E(VDW )=19.928     E(CDIH)=18.879     E(NOE )=19.196     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1689.174        E(kin)=842.546       temperature=1050.776   |
 | Etotal =846.629    grad(E)=97.801     E(BOND)=278.030    E(ANGL)=377.515    |
 | E(IMPR)=129.093    E(VDW )=19.690     E(CDIH)=28.186     E(NOE )=14.115     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1666.044        E(kin)=818.188       temperature=1020.399   |
 | Etotal =847.856    grad(E)=94.171     E(BOND)=265.239    E(ANGL)=398.754    |
 | E(IMPR)=135.460    E(VDW )=20.387     E(CDIH)=14.612     E(NOE )=13.404     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1676.058        E(kin)=798.444       temperature=995.775    |
 | Etotal =877.614    grad(E)=97.617     E(BOND)=269.256    E(ANGL)=446.239    |
 | E(IMPR)=112.227    E(VDW )=20.185     E(CDIH)=10.866     E(NOE )=18.840     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1677.928        E(kin)=823.579       temperature=1027.122   |
 | Etotal =854.349    grad(E)=97.681     E(BOND)=268.663    E(ANGL)=392.004    |
 | E(IMPR)=132.163    E(VDW )=19.989     E(CDIH)=19.756     E(NOE )=21.774     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1718.529        E(kin)=729.634       temperature=909.959    |
 | Etotal =988.896    grad(E)=104.403    E(BOND)=311.050    E(ANGL)=503.540    |
 | E(IMPR)=107.718    E(VDW )=20.488     E(CDIH)=31.628     E(NOE )=14.471     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1718.352        E(kin)=765.405       temperature=954.571    |
 | Etotal =952.948    grad(E)=102.491    E(BOND)=300.444    E(ANGL)=465.289    |
 | E(IMPR)=125.512    E(VDW )=21.840     E(CDIH)=23.703     E(NOE )=16.159     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1688.869        E(kin)=821.308       temperature=1024.290   |
 | Etotal =867.561    grad(E)=96.664     E(BOND)=278.869    E(ANGL)=415.284    |
 | E(IMPR)=112.091    E(VDW )=21.308     E(CDIH)=22.037     E(NOE )=17.973     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1692.451        E(kin)=797.192       temperature=994.214    |
 | Etotal =895.259    grad(E)=98.732     E(BOND)=322.802    E(ANGL)=395.381    |
 | E(IMPR)=116.769    E(VDW )=22.320     E(CDIH)=14.573     E(NOE )=23.415     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1711.725        E(kin)=782.105       temperature=975.398    |
 | Etotal =929.620    grad(E)=102.734    E(BOND)=298.461    E(ANGL)=445.995    |
 | E(IMPR)=122.906    E(VDW )=23.191     E(CDIH)=10.973     E(NOE )=28.094     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1687.821        E(kin)=788.962       temperature=983.950    |
 | Etotal =898.859    grad(E)=103.056    E(BOND)=313.536    E(ANGL)=399.427    |
 | E(IMPR)=123.187    E(VDW )=21.975     E(CDIH)=12.580     E(NOE )=28.153     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1702.447        E(kin)=821.720       temperature=1024.804   |
 | Etotal =880.726    grad(E)=97.881     E(BOND)=273.254    E(ANGL)=436.312    |
 | E(IMPR)=112.589    E(VDW )=21.226     E(CDIH)=21.136     E(NOE )=16.210     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1699.766        E(kin)=789.822       temperature=985.023    |
 | Etotal =909.944    grad(E)=101.795    E(BOND)=289.317    E(ANGL)=433.110    |
 | E(IMPR)=122.495    E(VDW )=20.688     E(CDIH)=23.491     E(NOE )=20.842     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1691.285        E(kin)=806.408       temperature=1005.708   |
 | Etotal =884.877    grad(E)=97.780     E(BOND)=309.544    E(ANGL)=391.805    |
 | E(IMPR)=114.445    E(VDW )=19.402     E(CDIH)=22.462     E(NOE )=27.219     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1706.599        E(kin)=775.011       temperature=966.551    |
 | Etotal =931.588    grad(E)=102.574    E(BOND)=306.513    E(ANGL)=449.534    |
 | E(IMPR)=115.359    E(VDW )=19.846     E(CDIH)=16.346     E(NOE )=23.990     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1690.990        E(kin)=822.546       temperature=1025.834   |
 | Etotal =868.444    grad(E)=104.521    E(BOND)=305.681    E(ANGL)=390.760    |
 | E(IMPR)=119.388    E(VDW )=19.944     E(CDIH)=18.847     E(NOE )=13.825     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1691.074        E(kin)=792.441       temperature=988.289    |
 | Etotal =898.633    grad(E)=103.286    E(BOND)=308.207    E(ANGL)=407.186    |
 | E(IMPR)=124.486    E(VDW )=19.719     E(CDIH)=16.155     E(NOE )=22.880     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1680.135        E(kin)=804.534       temperature=1003.370   |
 | Etotal =875.601    grad(E)=99.425     E(BOND)=298.707    E(ANGL)=403.793    |
 | E(IMPR)=119.847    E(VDW )=18.986     E(CDIH)=15.384     E(NOE )=18.884     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1675.123        E(kin)=778.184       temperature=970.508    |
 | Etotal =896.939    grad(E)=96.162     E(BOND)=307.692    E(ANGL)=396.241    |
 | E(IMPR)=139.725    E(VDW )=18.171     E(CDIH)=12.343     E(NOE )=22.766     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1674.475        E(kin)=818.698       temperature=1021.035   |
 | Etotal =855.777    grad(E)=96.153     E(BOND)=308.272    E(ANGL)=383.834    |
 | E(IMPR)=108.341    E(VDW )=20.082     E(CDIH)=15.982     E(NOE )=19.265     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1682.438        E(kin)=776.524       temperature=968.437    |
 | Etotal =905.915    grad(E)=99.734     E(BOND)=286.299    E(ANGL)=448.620    |
 | E(IMPR)=117.610    E(VDW )=19.370     E(CDIH)=18.109     E(NOE )=15.907     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1694.080        E(kin)=831.530       temperature=1037.038   |
 | Etotal =862.550    grad(E)=100.644    E(BOND)=317.323    E(ANGL)=407.015    |
 | E(IMPR)=90.105     E(VDW )=20.621     E(CDIH)=13.602     E(NOE )=13.885     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1699.967        E(kin)=801.552       temperature=999.652    |
 | Etotal =898.414    grad(E)=98.569     E(BOND)=310.914    E(ANGL)=394.883    |
 | E(IMPR)=133.534    E(VDW )=23.100     E(CDIH)=14.314     E(NOE )=21.669     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1718.439        E(kin)=794.000       temperature=990.233    |
 | Etotal =924.439    grad(E)=100.643    E(BOND)=288.146    E(ANGL)=434.810    |
 | E(IMPR)=120.899    E(VDW )=22.681     E(CDIH)=24.580     E(NOE )=33.322     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1694.903        E(kin)=809.059       temperature=1009.014   |
 | Etotal =885.844    grad(E)=99.011     E(BOND)=286.104    E(ANGL)=391.138    |
 | E(IMPR)=130.960    E(VDW )=25.195     E(CDIH)=19.040     E(NOE )=33.406     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1720.343        E(kin)=806.684       temperature=1006.052   |
 | Etotal =913.659    grad(E)=98.750     E(BOND)=290.174    E(ANGL)=438.960    |
 | E(IMPR)=107.311    E(VDW )=25.458     E(CDIH)=20.767     E(NOE )=30.988     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1715.191        E(kin)=783.422       temperature=977.041    |
 | Etotal =931.769    grad(E)=101.327    E(BOND)=295.461    E(ANGL)=465.798    |
 | E(IMPR)=104.656    E(VDW )=24.929     E(CDIH)=14.939     E(NOE )=25.985     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1719.352        E(kin)=799.242       temperature=996.770    |
 | Etotal =920.110    grad(E)=102.776    E(BOND)=261.354    E(ANGL)=455.739    |
 | E(IMPR)=137.319    E(VDW )=26.349     E(CDIH)=15.926     E(NOE )=23.422     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1687.102        E(kin)=814.615       temperature=1015.942   |
 | Etotal =872.487    grad(E)=99.949     E(BOND)=304.402    E(ANGL)=387.659    |
 | E(IMPR)=116.922    E(VDW )=24.510     E(CDIH)=23.942     E(NOE )=15.051     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1670.719        E(kin)=764.006       temperature=952.826    |
 | Etotal =906.714    grad(E)=98.392     E(BOND)=304.508    E(ANGL)=444.323    |
 | E(IMPR)=94.178     E(VDW )=21.997     E(CDIH)=22.619     E(NOE )=19.088     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1697.928        E(kin)=784.086       temperature=977.869    |
 | Etotal =913.841    grad(E)=99.022     E(BOND)=307.922    E(ANGL)=417.968    |
 | E(IMPR)=109.864    E(VDW )=21.531     E(CDIH)=28.987     E(NOE )=27.569     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1746.754        E(kin)=813.673       temperature=1014.768   |
 | Etotal =933.081    grad(E)=100.646    E(BOND)=286.543    E(ANGL)=438.981    |
 | E(IMPR)=122.994    E(VDW )=22.584     E(CDIH)=32.405     E(NOE )=29.575     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1704.812        E(kin)=754.560       temperature=941.046    |
 | Etotal =950.252    grad(E)=100.354    E(BOND)=356.162    E(ANGL)=426.885    |
 | E(IMPR)=108.666    E(VDW )=20.192     E(CDIH)=24.694     E(NOE )=13.654     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1701.582        E(kin)=838.426       temperature=1045.638   |
 | Etotal =863.156    grad(E)=95.780     E(BOND)=312.376    E(ANGL)=369.164    |
 | E(IMPR)=135.386    E(VDW )=18.527     E(CDIH)=16.322     E(NOE )=11.381     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1674.847        E(kin)=856.389       temperature=1068.041   |
 | Etotal =818.458    grad(E)=91.380     E(BOND)=259.533    E(ANGL)=388.157    |
 | E(IMPR)=109.169    E(VDW )=19.595     E(CDIH)=25.939     E(NOE )=16.064     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1708.434        E(kin)=840.551       temperature=1048.288   |
 | Etotal =867.883    grad(E)=95.088     E(BOND)=304.109    E(ANGL)=377.016    |
 | E(IMPR)=122.582    E(VDW )=18.511     E(CDIH)=25.043     E(NOE )=20.622     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1696.630        E(kin)=777.813       temperature=970.045    |
 | Etotal =918.818    grad(E)=100.345    E(BOND)=329.604    E(ANGL)=390.498    |
 | E(IMPR)=134.796    E(VDW )=17.939     E(CDIH)=19.810     E(NOE )=26.171     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1706.364        E(kin)=830.068       temperature=1035.215   |
 | Etotal =876.296    grad(E)=94.316     E(BOND)=299.499    E(ANGL)=412.399    |
 | E(IMPR)=100.908    E(VDW )=18.358     E(CDIH)=22.259     E(NOE )=22.873     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1679.089        E(kin)=828.294       temperature=1033.003   |
 | Etotal =850.794    grad(E)=94.150     E(BOND)=317.277    E(ANGL)=381.260    |
 | E(IMPR)=94.066     E(VDW )=18.235     E(CDIH)=24.048     E(NOE )=15.907     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1687.912        E(kin)=791.951       temperature=987.678    |
 | Etotal =895.961    grad(E)=95.657     E(BOND)=268.547    E(ANGL)=434.148    |
 | E(IMPR)=133.840    E(VDW )=18.011     E(CDIH)=13.921     E(NOE )=27.494     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1714.528        E(kin)=791.146       temperature=986.673    |
 | Etotal =923.382    grad(E)=99.354     E(BOND)=320.055    E(ANGL)=427.165    |
 | E(IMPR)=120.727    E(VDW )=18.911     E(CDIH)=17.925     E(NOE )=18.598     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1704.062        E(kin)=756.404       temperature=943.345    |
 | Etotal =947.658    grad(E)=102.326    E(BOND)=325.503    E(ANGL)=441.276    |
 | E(IMPR)=130.450    E(VDW )=20.716     E(CDIH)=16.561     E(NOE )=13.152     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1698.060        E(kin)=739.875       temperature=922.731    |
 | Etotal =958.185    grad(E)=104.259    E(BOND)=332.392    E(ANGL)=458.427    |
 | E(IMPR)=113.955    E(VDW )=19.280     E(CDIH)=18.013     E(NOE )=16.120     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1701.370        E(kin)=787.450       temperature=982.065    |
 | Etotal =913.920    grad(E)=98.052     E(BOND)=288.047    E(ANGL)=442.679    |
 | E(IMPR)=121.807    E(VDW )=18.679     E(CDIH)=17.084     E(NOE )=25.624     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1688.160        E(kin)=815.838       temperature=1017.468   |
 | Etotal =872.322    grad(E)=100.000    E(BOND)=284.230    E(ANGL)=411.712    |
 | E(IMPR)=116.676    E(VDW )=16.720     E(CDIH)=16.964     E(NOE )=26.020     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1706.157        E(kin)=798.993       temperature=996.460    |
 | Etotal =907.164    grad(E)=101.477    E(BOND)=303.184    E(ANGL)=427.522    |
 | E(IMPR)=108.751    E(VDW )=15.164     E(CDIH)=19.260     E(NOE )=33.284     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1711.154        E(kin)=785.481       temperature=979.609    |
 | Etotal =925.673    grad(E)=106.124    E(BOND)=306.281    E(ANGL)=442.776    |
 | E(IMPR)=112.631    E(VDW )=15.806     E(CDIH)=22.843     E(NOE )=25.335     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1707.987        E(kin)=783.700       temperature=977.388    |
 | Etotal =924.286    grad(E)=101.266    E(BOND)=318.734    E(ANGL)=414.313    |
 | E(IMPR)=122.268    E(VDW )=15.229     E(CDIH)=23.607     E(NOE )=30.136     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1677.717        E(kin)=829.370       temperature=1034.344   |
 | Etotal =848.346    grad(E)=95.858     E(BOND)=289.245    E(ANGL)=393.687    |
 | E(IMPR)=116.649    E(VDW )=17.371     E(CDIH)=15.314     E(NOE )=16.080     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1690.317        E(kin)=788.432       temperature=983.289    |
 | Etotal =901.885    grad(E)=105.381    E(BOND)=300.027    E(ANGL)=412.694    |
 | E(IMPR)=139.148    E(VDW )=17.320     E(CDIH)=13.812     E(NOE )=18.884     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1692.997        E(kin)=777.290       temperature=969.393    |
 | Etotal =915.706    grad(E)=104.579    E(BOND)=320.204    E(ANGL)=413.812    |
 | E(IMPR)=122.247    E(VDW )=18.739     E(CDIH)=16.152     E(NOE )=24.552     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1708.983        E(kin)=770.831       temperature=961.338    |
 | Etotal =938.152    grad(E)=105.489    E(BOND)=310.415    E(ANGL)=456.157    |
 | E(IMPR)=119.679    E(VDW )=19.230     E(CDIH)=15.975     E(NOE )=16.695     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1720.048        E(kin)=772.960       temperature=963.993    |
 | Etotal =947.087    grad(E)=105.512    E(BOND)=315.977    E(ANGL)=452.048    |
 | E(IMPR)=113.418    E(VDW )=18.792     E(CDIH)=15.186     E(NOE )=31.666     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1700.135        E(kin)=812.666       temperature=1013.512   |
 | Etotal =887.469    grad(E)=97.867     E(BOND)=316.095    E(ANGL)=408.986    |
 | E(IMPR)=105.408    E(VDW )=17.263     E(CDIH)=14.410     E(NOE )=25.308     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1696.656        E(kin)=805.683       temperature=1004.804   |
 | Etotal =890.972    grad(E)=99.490     E(BOND)=309.004    E(ANGL)=415.394    |
 | E(IMPR)=115.093    E(VDW )=16.731     E(CDIH)=13.102     E(NOE )=21.648     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1697.183        E(kin)=782.326       temperature=975.674    |
 | Etotal =914.856    grad(E)=105.235    E(BOND)=297.947    E(ANGL)=430.395    |
 | E(IMPR)=125.826    E(VDW )=16.687     E(CDIH)=11.940     E(NOE )=32.061     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1720.038        E(kin)=797.493       temperature=994.590    |
 | Etotal =922.545    grad(E)=101.613    E(BOND)=374.478    E(ANGL)=390.033    |
 | E(IMPR)=102.718    E(VDW )=19.577     E(CDIH)=14.691     E(NOE )=21.048     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1690.226        E(kin)=750.738       temperature=936.280    |
 | Etotal =939.487    grad(E)=99.883     E(BOND)=325.449    E(ANGL)=467.466    |
 | E(IMPR)=88.646     E(VDW )=19.211     E(CDIH)=13.178     E(NOE )=25.537     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1686.120        E(kin)=798.786       temperature=996.202    |
 | Etotal =887.334    grad(E)=95.944     E(BOND)=264.821    E(ANGL)=445.755    |
 | E(IMPR)=109.003    E(VDW )=17.733     E(CDIH)=14.064     E(NOE )=35.958     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1691.542        E(kin)=821.925       temperature=1025.059   |
 | Etotal =869.617    grad(E)=100.346    E(BOND)=335.813    E(ANGL)=381.082    |
 | E(IMPR)=100.427    E(VDW )=19.460     E(CDIH)=13.603     E(NOE )=19.232     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1710.142        E(kin)=799.077       temperature=996.565    |
 | Etotal =911.065    grad(E)=102.414    E(BOND)=250.168    E(ANGL)=474.546    |
 | E(IMPR)=124.830    E(VDW )=16.910     E(CDIH)=20.781     E(NOE )=23.831     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1726.409        E(kin)=782.541       temperature=975.942    |
 | Etotal =943.868    grad(E)=102.974    E(BOND)=335.073    E(ANGL)=430.129    |
 | E(IMPR)=112.641    E(VDW )=16.083     E(CDIH)=23.000     E(NOE )=26.942     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1676.896        E(kin)=793.895       temperature=990.103    |
 | Etotal =883.000    grad(E)=101.066    E(BOND)=296.017    E(ANGL)=423.824    |
 | E(IMPR)=109.959    E(VDW )=14.993     E(CDIH)=16.741     E(NOE )=21.466     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1696.204        E(kin)=788.604       temperature=983.503    |
 | Etotal =907.600    grad(E)=102.626    E(BOND)=327.818    E(ANGL)=432.530    |
 | E(IMPR)=99.446     E(VDW )=15.828     E(CDIH)=15.933     E(NOE )=16.047     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1703.588        E(kin)=782.460       temperature=975.841    |
 | Etotal =921.128    grad(E)=100.548    E(BOND)=324.523    E(ANGL)=431.788    |
 | E(IMPR)=97.237     E(VDW )=15.935     E(CDIH)=20.640     E(NOE )=31.005     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1705.941        E(kin)=770.486       temperature=960.907    |
 | Etotal =935.456    grad(E)=103.259    E(BOND)=338.448    E(ANGL)=429.028    |
 | E(IMPR)=117.399    E(VDW )=16.685     E(CDIH)=14.583     E(NOE )=19.312     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1723.833        E(kin)=794.708       temperature=991.116    |
 | Etotal =929.124    grad(E)=103.030    E(BOND)=283.078    E(ANGL)=433.525    |
 | E(IMPR)=128.901    E(VDW )=17.774     E(CDIH)=21.425     E(NOE )=44.422     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1696.897        E(kin)=750.023       temperature=935.387    |
 | Etotal =946.874    grad(E)=100.810    E(BOND)=320.577    E(ANGL)=435.919    |
 | E(IMPR)=122.493    E(VDW )=17.017     E(CDIH)=21.495     E(NOE )=29.373     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1733.993        E(kin)=825.803       temperature=1029.896   |
 | Etotal =908.190    grad(E)=102.785    E(BOND)=294.308    E(ANGL)=441.638    |
 | E(IMPR)=108.103    E(VDW )=17.330     E(CDIH)=27.284     E(NOE )=19.528     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1694.924        E(kin)=819.396       temperature=1021.906   |
 | Etotal =875.528    grad(E)=102.598    E(BOND)=286.228    E(ANGL)=439.042    |
 | E(IMPR)=94.158     E(VDW )=17.201     E(CDIH)=21.348     E(NOE )=17.550     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1694.812        E(kin)=813.359       temperature=1014.377   |
 | Etotal =881.452    grad(E)=96.363     E(BOND)=327.387    E(ANGL)=399.321    |
 | E(IMPR)=97.967     E(VDW )=17.224     E(CDIH)=19.472     E(NOE )=20.082     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1713.377        E(kin)=809.548       temperature=1009.623   |
 | Etotal =903.830    grad(E)=102.065    E(BOND)=303.815    E(ANGL)=415.797    |
 | E(IMPR)=118.758    E(VDW )=15.819     E(CDIH)=28.036     E(NOE )=21.606     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1719.738        E(kin)=791.022       temperature=986.519    |
 | Etotal =928.716    grad(E)=99.695     E(BOND)=327.231    E(ANGL)=438.171    |
 | E(IMPR)=96.352     E(VDW )=14.036     E(CDIH)=32.569     E(NOE )=20.358     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1710.813        E(kin)=782.053       temperature=975.333    |
 | Etotal =928.760    grad(E)=102.522    E(BOND)=321.084    E(ANGL)=441.048    |
 | E(IMPR)=107.834    E(VDW )=14.096     E(CDIH)=25.002     E(NOE )=19.696     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1704.787        E(kin)=712.628       temperature=888.750    |
 | Etotal =992.159    grad(E)=103.447    E(BOND)=363.928    E(ANGL)=454.069    |
 | E(IMPR)=106.164    E(VDW )=14.514     E(CDIH)=28.341     E(NOE )=25.143     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1679.975        E(kin)=794.116       temperature=990.377    |
 | Etotal =885.859    grad(E)=98.379     E(BOND)=293.492    E(ANGL)=437.055    |
 | E(IMPR)=96.005     E(VDW )=13.995     E(CDIH)=22.675     E(NOE )=22.637     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1704.170        E(kin)=855.634       temperature=1067.099   |
 | Etotal =848.537    grad(E)=98.661     E(BOND)=280.384    E(ANGL)=398.576    |
 | E(IMPR)=99.680     E(VDW )=15.300     E(CDIH)=32.601     E(NOE )=21.996     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1731.944        E(kin)=803.977       temperature=1002.676   |
 | Etotal =927.967    grad(E)=100.786    E(BOND)=282.957    E(ANGL)=454.761    |
 | E(IMPR)=117.708    E(VDW )=15.723     E(CDIH)=35.781     E(NOE )=21.037     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1714.943        E(kin)=783.241       temperature=976.815    |
 | Etotal =931.702    grad(E)=104.524    E(BOND)=308.623    E(ANGL)=449.196    |
 | E(IMPR)=104.141    E(VDW )=14.825     E(CDIH)=31.429     E(NOE )=23.487     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1717.527        E(kin)=800.402       temperature=998.217    |
 | Etotal =917.125    grad(E)=107.741    E(BOND)=309.195    E(ANGL)=413.872    |
 | E(IMPR)=138.720    E(VDW )=14.279     E(CDIH)=24.600     E(NOE )=16.459     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1693.083        E(kin)=850.864       temperature=1061.151   |
 | Etotal =842.218    grad(E)=97.682     E(BOND)=284.466    E(ANGL)=385.525    |
 | E(IMPR)=109.372    E(VDW )=14.605     E(CDIH)=29.274     E(NOE )=18.975     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1718.822        E(kin)=802.002       temperature=1000.212   |
 | Etotal =916.820    grad(E)=102.335    E(BOND)=307.248    E(ANGL)=416.951    |
 | E(IMPR)=126.857    E(VDW )=14.652     E(CDIH)=29.177     E(NOE )=21.935     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1726.610        E(kin)=775.382       temperature=967.013    |
 | Etotal =951.228    grad(E)=106.922    E(BOND)=331.426    E(ANGL)=441.873    |
 | E(IMPR)=119.529    E(VDW )=14.969     E(CDIH)=22.863     E(NOE )=20.569     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1728.511        E(kin)=814.263       temperature=1015.504   |
 | Etotal =914.248    grad(E)=103.238    E(BOND)=329.360    E(ANGL)=402.867    |
 | E(IMPR)=117.880    E(VDW )=15.520     E(CDIH)=28.398     E(NOE )=20.224     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1710.245        E(kin)=808.637       temperature=1008.487   |
 | Etotal =901.607    grad(E)=101.556    E(BOND)=288.286    E(ANGL)=435.747    |
 | E(IMPR)=95.395     E(VDW )=17.493     E(CDIH)=27.461     E(NOE )=37.225     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1719.289        E(kin)=820.294       temperature=1023.025   |
 | Etotal =898.995    grad(E)=107.037    E(BOND)=278.488    E(ANGL)=424.090    |
 | E(IMPR)=126.411    E(VDW )=17.706     E(CDIH)=25.448     E(NOE )=26.852     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1696.320        E(kin)=803.237       temperature=1001.753   |
 | Etotal =893.083    grad(E)=99.495     E(BOND)=347.056    E(ANGL)=375.212    |
 | E(IMPR)=101.133    E(VDW )=19.296     E(CDIH)=27.961     E(NOE )=22.425     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1707.488        E(kin)=832.394       temperature=1038.115   |
 | Etotal =875.095    grad(E)=99.984     E(BOND)=282.625    E(ANGL)=402.535    |
 | E(IMPR)=127.687    E(VDW )=19.619     E(CDIH)=20.783     E(NOE )=21.846     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1711.735        E(kin)=797.954       temperature=995.164    |
 | Etotal =913.781    grad(E)=103.653    E(BOND)=259.707    E(ANGL)=469.647    |
 | E(IMPR)=123.101    E(VDW )=17.920     E(CDIH)=19.909     E(NOE )=23.497     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1718.786        E(kin)=789.029       temperature=984.033    |
 | Etotal =929.757    grad(E)=105.324    E(BOND)=309.210    E(ANGL)=455.345    |
 | E(IMPR)=106.782    E(VDW )=16.173     E(CDIH)=20.951     E(NOE )=21.296     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1716.744        E(kin)=758.848       temperature=946.393    |
 | Etotal =957.897    grad(E)=108.574    E(BOND)=331.965    E(ANGL)=441.421    |
 | E(IMPR)=112.566    E(VDW )=15.949     E(CDIH)=26.992     E(NOE )=29.005     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1738.451        E(kin)=809.492       temperature=1009.553   |
 | Etotal =928.960    grad(E)=106.512    E(BOND)=314.839    E(ANGL)=439.201    |
 | E(IMPR)=109.081    E(VDW )=14.076     E(CDIH)=29.071     E(NOE )=22.691     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1714.326        E(kin)=777.554       temperature=969.723    |
 | Etotal =936.772    grad(E)=105.247    E(BOND)=302.260    E(ANGL)=444.314    |
 | E(IMPR)=125.464    E(VDW )=14.970     E(CDIH)=25.999     E(NOE )=23.765     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1703.586        E(kin)=858.867       temperature=1071.132   |
 | Etotal =844.719    grad(E)=104.056    E(BOND)=270.988    E(ANGL)=403.283    |
 | E(IMPR)=114.940    E(VDW )=15.459     E(CDIH)=19.622     E(NOE )=20.427     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1688.342        E(kin)=818.617       temperature=1020.934   |
 | Etotal =869.725    grad(E)=99.943     E(BOND)=300.793    E(ANGL)=417.449    |
 | E(IMPR)=107.931    E(VDW )=15.462     E(CDIH)=17.943     E(NOE )=10.148     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1703.648        E(kin)=765.501       temperature=954.690    |
 | Etotal =938.147    grad(E)=105.937    E(BOND)=317.342    E(ANGL)=440.750    |
 | E(IMPR)=125.159    E(VDW )=14.939     E(CDIH)=22.448     E(NOE )=17.509     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1735.381        E(kin)=808.641       temperature=1008.492   |
 | Etotal =926.741    grad(E)=105.698    E(BOND)=319.796    E(ANGL)=427.665    |
 | E(IMPR)=111.363    E(VDW )=15.402     E(CDIH)=22.066     E(NOE )=30.448     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1709.570        E(kin)=811.841       temperature=1012.483   |
 | Etotal =897.729    grad(E)=104.735    E(BOND)=320.342    E(ANGL)=387.789    |
 | E(IMPR)=135.298    E(VDW )=14.497     E(CDIH)=16.740     E(NOE )=23.063     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1691.678        E(kin)=769.214       temperature=959.322    |
 | Etotal =922.464    grad(E)=106.368    E(BOND)=336.978    E(ANGL)=395.118    |
 | E(IMPR)=134.140    E(VDW )=13.844     E(CDIH)=17.883     E(NOE )=24.501     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1693.526        E(kin)=817.324       temperature=1019.321   |
 | Etotal =876.203    grad(E)=95.683     E(BOND)=313.244    E(ANGL)=399.994    |
 | E(IMPR)=101.462    E(VDW )=14.471     E(CDIH)=19.207     E(NOE )=27.824     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1715.272        E(kin)=816.503       temperature=1018.298   |
 | Etotal =898.768    grad(E)=100.326    E(BOND)=302.067    E(ANGL)=406.791    |
 | E(IMPR)=129.558    E(VDW )=14.655     E(CDIH)=19.404     E(NOE )=26.293     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1719.609        E(kin)=808.408       temperature=1008.202   |
 | Etotal =911.201    grad(E)=104.172    E(BOND)=278.200    E(ANGL)=429.844    |
 | E(IMPR)=135.630    E(VDW )=16.713     E(CDIH)=24.073     E(NOE )=26.741     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1704.550        E(kin)=769.396       temperature=959.548    |
 | Etotal =935.154    grad(E)=103.981    E(BOND)=301.770    E(ANGL)=430.459    |
 | E(IMPR)=134.538    E(VDW )=18.561     E(CDIH)=28.958     E(NOE )=20.868     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1744.993        E(kin)=802.844       temperature=1001.263   |
 | Etotal =942.149    grad(E)=106.153    E(BOND)=325.318    E(ANGL)=405.542    |
 | E(IMPR)=141.658    E(VDW )=19.760     E(CDIH)=29.252     E(NOE )=20.620     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1716.553        E(kin)=827.822       temperature=1032.414   |
 | Etotal =888.731    grad(E)=102.403    E(BOND)=304.493    E(ANGL)=388.103    |
 | E(IMPR)=122.693    E(VDW )=20.535     E(CDIH)=29.528     E(NOE )=23.378     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1682.092        E(kin)=874.067       temperature=1090.088   |
 | Etotal =808.024    grad(E)=96.329     E(BOND)=247.191    E(ANGL)=406.707    |
 | E(IMPR)=99.323     E(VDW )=19.219     E(CDIH)=18.427     E(NOE )=17.157     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1690.021        E(kin)=850.334       temperature=1060.490   |
 | Etotal =839.687    grad(E)=102.149    E(BOND)=299.206    E(ANGL)=399.501    |
 | E(IMPR)=81.449     E(VDW )=18.146     E(CDIH)=20.490     E(NOE )=20.896     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1711.199        E(kin)=760.981       temperature=949.053    |
 | Etotal =950.218    grad(E)=106.520    E(BOND)=316.917    E(ANGL)=440.038    |
 | E(IMPR)=130.210    E(VDW )=18.004     E(CDIH)=19.573     E(NOE )=25.475     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1699.743        E(kin)=835.353       temperature=1041.806   |
 | Etotal =864.390    grad(E)=101.496    E(BOND)=305.361    E(ANGL)=393.109    |
 | E(IMPR)=105.744    E(VDW )=17.013     E(CDIH)=15.665     E(NOE )=27.497     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1720.756        E(kin)=770.174       temperature=960.518    |
 | Etotal =950.583    grad(E)=104.260    E(BOND)=334.442    E(ANGL)=434.880    |
 | E(IMPR)=111.131    E(VDW )=16.984     E(CDIH)=20.473     E(NOE )=32.672     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1746.101        E(kin)=808.369       temperature=1008.153   |
 | Etotal =937.731    grad(E)=108.396    E(BOND)=327.611    E(ANGL)=440.094    |
 | E(IMPR)=109.031    E(VDW )=16.905     E(CDIH)=19.138     E(NOE )=24.952     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1721.000        E(kin)=812.746       temperature=1013.612   |
 | Etotal =908.254    grad(E)=106.433    E(BOND)=302.258    E(ANGL)=417.480    |
 | E(IMPR)=119.312    E(VDW )=18.179     E(CDIH)=20.068     E(NOE )=30.957     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1710.196        E(kin)=813.249       temperature=1014.239   |
 | Etotal =896.947    grad(E)=105.076    E(BOND)=284.072    E(ANGL)=413.913    |
 | E(IMPR)=137.174    E(VDW )=19.256     E(CDIH)=14.099     E(NOE )=28.432     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1704.686        E(kin)=839.995       temperature=1047.595   |
 | Etotal =864.691    grad(E)=100.885    E(BOND)=304.548    E(ANGL)=378.789    |
 | E(IMPR)=116.401    E(VDW )=19.511     E(CDIH)=11.214     E(NOE )=34.228     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1704.698        E(kin)=797.489       temperature=994.584    |
 | Etotal =907.210    grad(E)=103.613    E(BOND)=327.533    E(ANGL)=391.530    |
 | E(IMPR)=118.428    E(VDW )=20.462     E(CDIH)=16.783     E(NOE )=32.474     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1733.884        E(kin)=789.193       temperature=984.237    |
 | Etotal =944.691    grad(E)=107.881    E(BOND)=295.936    E(ANGL)=427.098    |
 | E(IMPR)=155.210    E(VDW )=18.738     E(CDIH)=18.061     E(NOE )=29.648     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1730.269        E(kin)=805.914       temperature=1005.091   |
 | Etotal =924.355    grad(E)=106.320    E(BOND)=341.095    E(ANGL)=392.512    |
 | E(IMPR)=113.734    E(VDW )=19.333     E(CDIH)=22.087     E(NOE )=35.595     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1747.587        E(kin)=791.861       temperature=987.566    |
 | Etotal =955.726    grad(E)=106.711    E(BOND)=343.071    E(ANGL)=438.619    |
 | E(IMPR)=103.905    E(VDW )=18.337     E(CDIH)=23.884     E(NOE )=27.910     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2553.304        E(kin)=791.266       temperature=986.823    |
 | Etotal =1762.038   grad(E)=121.345    E(BOND)=347.581    E(ANGL)=415.051    |
 | E(IMPR)=97.328     E(VDW )=11.692     E(CDIH)=858.372    E(NOE )=32.014     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1544.893        E(kin)=757.766       temperature=945.044    |
 | Etotal =787.127    grad(E)=82.166     E(BOND)=236.069    E(ANGL)=336.394    |
 | E(IMPR)=77.846     E(VDW )=13.456     E(CDIH)=33.853     E(NOE )=89.509     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994783     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1549.531        E(kin)=757.766       temperature=945.044    |
 | Etotal =791.765    grad(E)=82.169     E(BOND)=236.069    E(ANGL)=336.394    |
 | E(IMPR)=77.846     E(VDW )=18.094     E(CDIH)=33.853     E(NOE )=89.509     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1506.410        E(kin)=730.831       temperature=911.452    |
 | Etotal =775.578    grad(E)=81.706     E(BOND)=245.829    E(ANGL)=357.975    |
 | E(IMPR)=79.122     E(VDW )=13.474     E(CDIH)=41.784     E(NOE )=37.395     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01272     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1510.824        E(kin)=730.831       temperature=911.452    |
 | Etotal =779.992    grad(E)=81.711     E(BOND)=245.829    E(ANGL)=357.975    |
 | E(IMPR)=79.122     E(VDW )=17.888     E(CDIH)=41.784     E(NOE )=37.395     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1457.809        E(kin)=678.304       temperature=845.943    |
 | Etotal =779.506    grad(E)=80.571     E(BOND)=224.132    E(ANGL)=354.337    |
 | E(IMPR)=77.889     E(VDW )=26.195     E(CDIH)=50.459     E(NOE )=46.493     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995227     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1466.941        E(kin)=678.304       temperature=845.943    |
 | Etotal =788.637    grad(E)=80.573     E(BOND)=224.132    E(ANGL)=354.337    |
 | E(IMPR)=77.889     E(VDW )=35.327     E(CDIH)=50.459     E(NOE )=46.493     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1322.740        E(kin)=628.412       temperature=783.720    |
 | Etotal =694.328    grad(E)=78.688     E(BOND)=218.948    E(ANGL)=288.805    |
 | E(IMPR)=73.980     E(VDW )=24.345     E(CDIH)=40.170     E(NOE )=48.080     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.979651     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1330.842        E(kin)=628.412       temperature=783.720    |
 | Etotal =702.430    grad(E)=78.688     E(BOND)=218.948    E(ANGL)=288.805    |
 | E(IMPR)=73.980     E(VDW )=32.447     E(CDIH)=40.170     E(NOE )=48.080     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1268.502        E(kin)=605.942       temperature=755.697    |
 | Etotal =662.560    grad(E)=75.508     E(BOND)=174.288    E(ANGL)=308.705    |
 | E(IMPR)=70.198     E(VDW )=20.785     E(CDIH)=39.285     E(NOE )=49.300     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00760     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1274.927        E(kin)=605.942       temperature=755.697    |
 | Etotal =668.985    grad(E)=75.508     E(BOND)=174.288    E(ANGL)=308.705    |
 | E(IMPR)=70.198     E(VDW )=27.210     E(CDIH)=39.285     E(NOE )=49.300     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1192.513        E(kin)=543.789       temperature=678.184    |
 | Etotal =648.724    grad(E)=80.675     E(BOND)=197.156    E(ANGL)=249.656    |
 | E(IMPR)=96.269     E(VDW )=29.505     E(CDIH)=20.794     E(NOE )=55.345     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968834     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1201.580        E(kin)=543.789       temperature=678.184    |
 | Etotal =657.791    grad(E)=80.670     E(BOND)=197.156    E(ANGL)=249.656    |
 | E(IMPR)=96.269     E(VDW )=38.572     E(CDIH)=20.794     E(NOE )=55.345     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1149.902        E(kin)=502.231       temperature=626.355    |
 | Etotal =647.670    grad(E)=77.293     E(BOND)=214.260    E(ANGL)=262.529    |
 | E(IMPR)=57.673     E(VDW )=36.358     E(CDIH)=40.993     E(NOE )=35.856     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.963623     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1160.928        E(kin)=502.231       temperature=626.355    |
 | Etotal =658.697    grad(E)=77.292     E(BOND)=214.260    E(ANGL)=262.529    |
 | E(IMPR)=57.673     E(VDW )=47.385     E(CDIH)=40.993     E(NOE )=35.856     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1054.800        E(kin)=473.247       temperature=590.208    |
 | Etotal =581.552    grad(E)=72.874     E(BOND)=162.952    E(ANGL)=254.441    |
 | E(IMPR)=75.945     E(VDW )=29.573     E(CDIH)=13.327     E(NOE )=45.315     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983680     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1062.950        E(kin)=473.247       temperature=590.208    |
 | Etotal =589.702    grad(E)=72.891     E(BOND)=162.952    E(ANGL)=254.441    |
 | E(IMPR)=75.945     E(VDW )=37.723     E(CDIH)=13.327     E(NOE )=45.315     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=991.807         E(kin)=422.911       temperature=527.431    |
 | Etotal =568.897    grad(E)=74.105     E(BOND)=175.537    E(ANGL)=216.701    |
 | E(IMPR)=57.538     E(VDW )=32.140     E(CDIH)=25.878     E(NOE )=61.103     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.958965     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1000.010        E(kin)=422.911       temperature=527.431    |
 | Etotal =577.100    grad(E)=74.101     E(BOND)=175.537    E(ANGL)=216.701    |
 | E(IMPR)=57.538     E(VDW )=40.343     E(CDIH)=25.878     E(NOE )=61.103     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=913.616         E(kin)=396.354       temperature=494.311    |
 | Etotal =517.262    grad(E)=69.368     E(BOND)=149.394    E(ANGL)=226.872    |
 | E(IMPR)=46.505     E(VDW )=29.714     E(CDIH)=22.070     E(NOE )=42.708     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988622     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=920.501         E(kin)=396.354       temperature=494.311    |
 | Etotal =524.147    grad(E)=69.382     E(BOND)=149.394    E(ANGL)=226.872    |
 | E(IMPR)=46.505     E(VDW )=36.599     E(CDIH)=22.070     E(NOE )=42.708     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=835.754         E(kin)=341.388       temperature=425.760    |
 | Etotal =494.366    grad(E)=68.581     E(BOND)=140.701    E(ANGL)=199.407    |
 | E(IMPR)=48.496     E(VDW )=24.691     E(CDIH)=29.835     E(NOE )=51.237     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.946133     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=840.640         E(kin)=341.388       temperature=425.760    |
 | Etotal =499.252    grad(E)=68.589     E(BOND)=140.701    E(ANGL)=199.407    |
 | E(IMPR)=48.496     E(VDW )=29.577     E(CDIH)=29.835     E(NOE )=51.237     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=760.256         E(kin)=314.914       temperature=392.743    |
 | Etotal =445.342    grad(E)=60.280     E(BOND)=113.075    E(ANGL)=184.309    |
 | E(IMPR)=52.137     E(VDW )=27.762     E(CDIH)=15.284     E(NOE )=52.776     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.981859     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=764.943         E(kin)=314.914       temperature=392.743    |
 | Etotal =450.029    grad(E)=60.282     E(BOND)=113.075    E(ANGL)=184.309    |
 | E(IMPR)=52.137     E(VDW )=32.449     E(CDIH)=15.284     E(NOE )=52.776     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=672.862         E(kin)=284.322       temperature=354.590    |
 | Etotal =388.540    grad(E)=58.427     E(BOND)=98.689     E(ANGL)=157.544    |
 | E(IMPR)=41.748     E(VDW )=24.177     E(CDIH)=14.680     E(NOE )=51.701     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01311     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=676.457         E(kin)=284.322       temperature=354.590    |
 | Etotal =392.135    grad(E)=58.441     E(BOND)=98.689     E(ANGL)=157.544    |
 | E(IMPR)=41.748     E(VDW )=27.772     E(CDIH)=14.680     E(NOE )=51.701     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=584.251         E(kin)=248.805       temperature=310.295    |
 | Etotal =335.447    grad(E)=52.050     E(BOND)=90.141     E(ANGL)=125.705    |
 | E(IMPR)=26.019     E(VDW )=23.722     E(CDIH)=12.621     E(NOE )=57.238     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03432     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=587.853         E(kin)=248.805       temperature=310.295    |
 | Etotal =339.049    grad(E)=52.107     E(BOND)=90.141     E(ANGL)=125.705    |
 | E(IMPR)=26.019     E(VDW )=27.324     E(CDIH)=12.621     E(NOE )=57.238     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=517.367         E(kin)=207.575       temperature=258.876    |
 | Etotal =309.792    grad(E)=51.223     E(BOND)=78.036     E(ANGL)=114.743    |
 | E(IMPR)=30.761     E(VDW )=17.556     E(CDIH)=13.035     E(NOE )=55.659     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03550     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=518.388         E(kin)=207.575       temperature=258.876    |
 | Etotal =310.813    grad(E)=51.241     E(BOND)=78.036     E(ANGL)=114.743    |
 | E(IMPR)=30.761     E(VDW )=18.578     E(CDIH)=13.035     E(NOE )=55.659     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=429.011         E(kin)=147.933       temperature=184.494    |
 | Etotal =281.078    grad(E)=47.451     E(BOND)=71.237     E(ANGL)=103.364    |
 | E(IMPR)=24.431     E(VDW )=13.064     E(CDIH)=17.216     E(NOE )=51.766     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.922469     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=428.592         E(kin)=147.933       temperature=184.494    |
 | Etotal =280.659    grad(E)=47.455     E(BOND)=71.237     E(ANGL)=103.364    |
 | E(IMPR)=24.431     E(VDW )=12.645     E(CDIH)=17.216     E(NOE )=51.766     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=346.881         E(kin)=120.374       temperature=150.124    |
 | Etotal =226.507    grad(E)=38.966     E(BOND)=56.477     E(ANGL)=73.761     |
 | E(IMPR)=14.887     E(VDW )=6.753      E(CDIH)=8.062      E(NOE )=66.566     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00083     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=344.920         E(kin)=120.374       temperature=150.124    |
 | Etotal =224.546    grad(E)=38.941     E(BOND)=56.477     E(ANGL)=73.761     |
 | E(IMPR)=14.887     E(VDW )=4.792      E(CDIH)=8.062      E(NOE )=66.566     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=260.480         E(kin)=75.739        temperature=94.457     |
 | Etotal =184.741    grad(E)=33.364     E(BOND)=32.278     E(ANGL)=60.772     |
 | E(IMPR)=15.096     E(VDW )=4.879      E(CDIH)=12.986     E(NOE )=58.729     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.944571     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =135.205    grad(E)=3.666      E(BOND)=5.101      E(ANGL)=23.825     |
 | E(IMPR)=3.734      E(VDW )=32.066     E(CDIH)=12.208     E(NOE )=58.271     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =128.065    grad(E)=2.147      E(BOND)=5.473      E(ANGL)=23.511     |
 | E(IMPR)=2.909      E(VDW )=25.991     E(CDIH)=11.596     E(NOE )=58.585     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =124.740    grad(E)=1.934      E(BOND)=5.004      E(ANGL)=23.472     |
 | E(IMPR)=2.937      E(VDW )=23.679     E(CDIH)=11.425     E(NOE )=58.224     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.168    grad(E)=2.110      E(BOND)=4.546      E(ANGL)=22.531     |
 | E(IMPR)=2.870      E(VDW )=22.575     E(CDIH)=11.572     E(NOE )=58.074     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.204    grad(E)=1.324      E(BOND)=4.220      E(ANGL)=21.660     |
 | E(IMPR)=2.836      E(VDW )=22.268     E(CDIH)=11.386     E(NOE )=57.836     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.995    grad(E)=1.692      E(BOND)=4.137      E(ANGL)=20.900     |
 | E(IMPR)=2.878      E(VDW )=21.337     E(CDIH)=11.709     E(NOE )=58.034     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.385    grad(E)=0.719      E(BOND)=4.007      E(ANGL)=20.665     |
 | E(IMPR)=2.812      E(VDW )=20.749     E(CDIH)=11.932     E(NOE )=58.221     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.945    grad(E)=0.808      E(BOND)=3.938      E(ANGL)=20.513     |
 | E(IMPR)=2.815      E(VDW )=20.484     E(CDIH)=11.976     E(NOE )=58.219     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.467    grad(E)=0.790      E(BOND)=3.861      E(ANGL)=20.498     |
 | E(IMPR)=2.717      E(VDW )=19.941     E(CDIH)=12.142     E(NOE )=58.309     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.022    grad(E)=0.860      E(BOND)=3.870      E(ANGL)=19.947     |
 | E(IMPR)=2.729      E(VDW )=20.146     E(CDIH)=11.871     E(NOE )=58.458     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.499    grad(E)=0.673      E(BOND)=3.662      E(ANGL)=19.782     |
 | E(IMPR)=2.729      E(VDW )=19.826     E(CDIH)=11.565     E(NOE )=58.935     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.081    grad(E)=0.509      E(BOND)=3.559      E(ANGL)=20.260     |
 | E(IMPR)=2.833      E(VDW )=19.019     E(CDIH)=11.720     E(NOE )=58.690     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.828    grad(E)=0.574      E(BOND)=3.593      E(ANGL)=20.397     |
 | E(IMPR)=2.842      E(VDW )=18.729     E(CDIH)=11.539     E(NOE )=58.729     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.567    grad(E)=0.381      E(BOND)=3.604      E(ANGL)=20.355     |
 | E(IMPR)=2.862      E(VDW )=18.522     E(CDIH)=11.410     E(NOE )=58.814     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.376    grad(E)=0.462      E(BOND)=3.650      E(ANGL)=20.490     |
 | E(IMPR)=2.784      E(VDW )=18.478     E(CDIH)=11.498     E(NOE )=58.476     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.203    grad(E)=0.457      E(BOND)=3.677      E(ANGL)=20.354     |
 | E(IMPR)=2.779      E(VDW )=18.456     E(CDIH)=11.446     E(NOE )=58.491     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.063    grad(E)=0.412      E(BOND)=3.662      E(ANGL)=20.474     |
 | E(IMPR)=2.775      E(VDW )=18.475     E(CDIH)=11.438     E(NOE )=58.240     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.935    grad(E)=0.368      E(BOND)=3.686      E(ANGL)=20.297     |
 | E(IMPR)=2.784      E(VDW )=18.601     E(CDIH)=11.367     E(NOE )=58.200     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.826    grad(E)=0.342      E(BOND)=3.674      E(ANGL)=20.103     |
 | E(IMPR)=2.785      E(VDW )=18.673     E(CDIH)=11.199     E(NOE )=58.392     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.735    grad(E)=0.421      E(BOND)=3.686      E(ANGL)=20.019     |
 | E(IMPR)=2.740      E(VDW )=18.673     E(CDIH)=11.282     E(NOE )=58.334     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.635    grad(E)=0.390      E(BOND)=3.587      E(ANGL)=19.941     |
 | E(IMPR)=2.724      E(VDW )=18.711     E(CDIH)=11.326     E(NOE )=58.345     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.504    grad(E)=0.344      E(BOND)=3.647      E(ANGL)=20.157     |
 | E(IMPR)=2.834      E(VDW )=18.442     E(CDIH)=11.145     E(NOE )=58.279     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.348    grad(E)=0.483      E(BOND)=3.580      E(ANGL)=20.126     |
 | E(IMPR)=2.833      E(VDW )=18.350     E(CDIH)=11.085     E(NOE )=58.373     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.188    grad(E)=0.388      E(BOND)=3.571      E(ANGL)=20.079     |
 | E(IMPR)=2.832      E(VDW )=18.275     E(CDIH)=11.061     E(NOE )=58.370     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.045    grad(E)=0.521      E(BOND)=3.583      E(ANGL)=20.053     |
 | E(IMPR)=2.765      E(VDW )=18.104     E(CDIH)=10.965     E(NOE )=58.575     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.852    grad(E)=0.419      E(BOND)=3.547      E(ANGL)=20.106     |
 | E(IMPR)=2.819      E(VDW )=17.833     E(CDIH)=11.037     E(NOE )=58.509     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.658    grad(E)=0.551      E(BOND)=3.529      E(ANGL)=19.977     |
 | E(IMPR)=2.925      E(VDW )=17.532     E(CDIH)=10.793     E(NOE )=58.902     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.473    grad(E)=0.419      E(BOND)=3.553      E(ANGL)=19.816     |
 | E(IMPR)=2.835      E(VDW )=17.427     E(CDIH)=10.535     E(NOE )=59.308     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.355    grad(E)=0.387      E(BOND)=3.490      E(ANGL)=19.653     |
 | E(IMPR)=2.807      E(VDW )=17.447     E(CDIH)=10.520     E(NOE )=59.439     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.227    grad(E)=0.332      E(BOND)=3.540      E(ANGL)=19.725     |
 | E(IMPR)=2.822      E(VDW )=17.388     E(CDIH)=10.368     E(NOE )=59.385     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0001 -----------------------
 | Etotal =113.126    grad(E)=0.331      E(BOND)=3.541      E(ANGL)=19.728     |
 | E(IMPR)=2.881      E(VDW )=17.383     E(CDIH)=10.273     E(NOE )=59.321     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.052    grad(E)=0.308      E(BOND)=3.526      E(ANGL)=19.764     |
 | E(IMPR)=2.882      E(VDW )=17.438     E(CDIH)=10.286     E(NOE )=59.155     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.970    grad(E)=0.356      E(BOND)=3.479      E(ANGL)=19.801     |
 | E(IMPR)=2.890      E(VDW )=17.301     E(CDIH)=10.331     E(NOE )=59.168     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.891    grad(E)=0.270      E(BOND)=3.515      E(ANGL)=19.656     |
 | E(IMPR)=2.847      E(VDW )=17.352     E(CDIH)=10.387     E(NOE )=59.134     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.853    grad(E)=0.187      E(BOND)=3.495      E(ANGL)=19.665     |
 | E(IMPR)=2.844      E(VDW )=17.326     E(CDIH)=10.403     E(NOE )=59.120     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.812    grad(E)=0.238      E(BOND)=3.464      E(ANGL)=19.707     |
 | E(IMPR)=2.830      E(VDW )=17.290     E(CDIH)=10.407     E(NOE )=59.113     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.755    grad(E)=0.290      E(BOND)=3.475      E(ANGL)=19.736     |
 | E(IMPR)=2.810      E(VDW )=17.310     E(CDIH)=10.493     E(NOE )=58.931     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.706    grad(E)=0.172      E(BOND)=3.436      E(ANGL)=19.757     |
 | E(IMPR)=2.772      E(VDW )=17.377     E(CDIH)=10.482     E(NOE )=58.882     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.675    grad(E)=0.199      E(BOND)=3.490      E(ANGL)=19.711     |
 | E(IMPR)=2.790      E(VDW )=17.364     E(CDIH)=10.468     E(NOE )=58.852     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.628    grad(E)=0.238      E(BOND)=3.484      E(ANGL)=19.627     |
 | E(IMPR)=2.817      E(VDW )=17.352     E(CDIH)=10.441     E(NOE )=58.906     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.140 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.140  E(NOE)=  44.510

 NOEPRI: RMS diff. =   0.087,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.087,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.865476E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.906  Energy=    0.012 C=    1.000 Equil=  -70.065 Delta=   -6.159
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.437  Energy=    0.032 C=    1.000 Equil=  -31.762 Delta=  -10.325
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.672
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.67228     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.357897E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.510
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.509711     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.360
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.359607     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_7.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_7.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  543251063.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.29657      0.05328      0.13507
         ang. mom. [amu A/ps]  :  11862.30801  64481.47876 -20339.69401
         kin. ener. [Kcal/mol] :      3.50512
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1615.855        E(kin)=836.326       temperature=1043.020   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1993.293        E(kin)=822.354       temperature=1025.594   |
 | Etotal =1170.939   grad(E)=60.176     E(BOND)=248.839    E(ANGL)=350.151    |
 | E(IMPR)=115.983    E(VDW )=10.854     E(CDIH)=168.670    E(NOE )=276.441    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1876.989        E(kin)=843.423       temperature=1051.871   |
 | Etotal =1033.565   grad(E)=59.716     E(BOND)=233.951    E(ANGL)=344.111    |
 | E(IMPR)=71.026     E(VDW )=13.060     E(CDIH)=119.886    E(NOE )=251.531    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1779.543        E(kin)=846.015       temperature=1055.103   |
 | Etotal =933.528    grad(E)=56.576     E(BOND)=191.699    E(ANGL)=359.376    |
 | E(IMPR)=89.365     E(VDW )=17.163     E(CDIH)=95.128     E(NOE )=180.798    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1744.865        E(kin)=801.680       temperature=999.811    |
 | Etotal =943.185    grad(E)=54.857     E(BOND)=188.745    E(ANGL)=366.017    |
 | E(IMPR)=88.732     E(VDW )=19.440     E(CDIH)=103.922    E(NOE )=176.328    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1736.769        E(kin)=813.002       temperature=1013.931   |
 | Etotal =923.767    grad(E)=57.759     E(BOND)=220.898    E(ANGL)=338.116    |
 | E(IMPR)=88.483     E(VDW )=18.887     E(CDIH)=102.251    E(NOE )=155.132    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1728.236        E(kin)=798.530       temperature=995.882    |
 | Etotal =929.706    grad(E)=54.733     E(BOND)=201.369    E(ANGL)=354.195    |
 | E(IMPR)=88.480     E(VDW )=20.938     E(CDIH)=89.823     E(NOE )=174.901    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1711.740        E(kin)=802.862       temperature=1001.285   |
 | Etotal =908.878    grad(E)=60.125     E(BOND)=232.269    E(ANGL)=322.372    |
 | E(IMPR)=84.338     E(VDW )=18.962     E(CDIH)=76.018     E(NOE )=174.920    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1663.159        E(kin)=779.531       temperature=972.188    |
 | Etotal =883.629    grad(E)=56.811     E(BOND)=197.970    E(ANGL)=333.215    |
 | E(IMPR)=93.918     E(VDW )=19.149     E(CDIH)=78.288     E(NOE )=161.089    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1713.161        E(kin)=813.957       temperature=1015.122   |
 | Etotal =899.204    grad(E)=54.763     E(BOND)=223.727    E(ANGL)=333.078    |
 | E(IMPR)=86.290     E(VDW )=22.145     E(CDIH)=80.163     E(NOE )=153.800    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1678.975        E(kin)=801.993       temperature=1000.201   |
 | Etotal =876.982    grad(E)=58.759     E(BOND)=198.892    E(ANGL)=344.327    |
 | E(IMPR)=86.992     E(VDW )=26.299     E(CDIH)=91.233     E(NOE )=129.238    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1697.851        E(kin)=795.867       temperature=992.561    |
 | Etotal =901.984    grad(E)=56.959     E(BOND)=239.770    E(ANGL)=324.177    |
 | E(IMPR)=72.656     E(VDW )=28.335     E(CDIH)=108.229    E(NOE )=128.816    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1702.558        E(kin)=806.892       temperature=1006.311   |
 | Etotal =895.665    grad(E)=56.822     E(BOND)=184.281    E(ANGL)=362.958    |
 | E(IMPR)=69.947     E(VDW )=26.345     E(CDIH)=118.271    E(NOE )=133.864    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1736.369        E(kin)=814.894       temperature=1016.290   |
 | Etotal =921.476    grad(E)=56.841     E(BOND)=206.900    E(ANGL)=352.973    |
 | E(IMPR)=74.692     E(VDW )=23.815     E(CDIH)=115.796    E(NOE )=147.300    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1741.539        E(kin)=783.440       temperature=977.064    |
 | Etotal =958.098    grad(E)=59.174     E(BOND)=263.877    E(ANGL)=326.182    |
 | E(IMPR)=94.362     E(VDW )=25.457     E(CDIH)=113.427    E(NOE )=134.793    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1673.505        E(kin)=821.870       temperature=1024.991   |
 | Etotal =851.634    grad(E)=53.968     E(BOND)=188.482    E(ANGL)=352.574    |
 | E(IMPR)=91.041     E(VDW )=25.500     E(CDIH)=98.089     E(NOE )=95.949     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1624.496        E(kin)=799.790       temperature=997.454    |
 | Etotal =824.705    grad(E)=54.819     E(BOND)=199.627    E(ANGL)=377.931    |
 | E(IMPR)=85.206     E(VDW )=26.120     E(CDIH)=103.168    E(NOE )=32.653     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1574.819        E(kin)=812.990       temperature=1013.917   |
 | Etotal =761.828    grad(E)=54.569     E(BOND)=177.409    E(ANGL)=337.938    |
 | E(IMPR)=93.843     E(VDW )=25.439     E(CDIH)=83.295     E(NOE )=43.904     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1568.887        E(kin)=777.163       temperature=969.235    |
 | Etotal =791.724    grad(E)=56.434     E(BOND)=181.953    E(ANGL)=362.769    |
 | E(IMPR)=84.489     E(VDW )=22.312     E(CDIH)=102.568    E(NOE )=37.632     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1555.008        E(kin)=823.723       temperature=1027.302   |
 | Etotal =731.285    grad(E)=52.704     E(BOND)=176.126    E(ANGL)=319.206    |
 | E(IMPR)=70.247     E(VDW )=21.538     E(CDIH)=103.274    E(NOE )=40.893     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1506.808        E(kin)=776.438       temperature=968.331    |
 | Etotal =730.370    grad(E)=53.053     E(BOND)=178.024    E(ANGL)=332.415    |
 | E(IMPR)=82.302     E(VDW )=21.515     E(CDIH)=76.246     E(NOE )=39.869     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1533.528        E(kin)=781.109       temperature=974.156    |
 | Etotal =752.419    grad(E)=55.858     E(BOND)=184.818    E(ANGL)=338.458    |
 | E(IMPR)=80.987     E(VDW )=20.067     E(CDIH)=95.084     E(NOE )=33.006     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1550.678        E(kin)=804.052       temperature=1002.769   |
 | Etotal =746.626    grad(E)=52.363     E(BOND)=183.654    E(ANGL)=348.340    |
 | E(IMPR)=76.624     E(VDW )=20.160     E(CDIH)=91.737     E(NOE )=26.111     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1546.828        E(kin)=819.394       temperature=1021.902   |
 | Etotal =727.435    grad(E)=52.094     E(BOND)=164.298    E(ANGL)=364.543    |
 | E(IMPR)=85.001     E(VDW )=15.834     E(CDIH)=73.497     E(NOE )=24.262     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1543.266        E(kin)=792.097       temperature=987.860    |
 | Etotal =751.168    grad(E)=53.898     E(BOND)=161.096    E(ANGL)=380.394    |
 | E(IMPR)=78.130     E(VDW )=16.633     E(CDIH)=86.037     E(NOE )=28.880     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1545.000        E(kin)=779.906       temperature=972.656    |
 | Etotal =765.093    grad(E)=54.716     E(BOND)=178.449    E(ANGL)=363.329    |
 | E(IMPR)=88.535     E(VDW )=18.659     E(CDIH)=87.919     E(NOE )=28.202     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1556.174        E(kin)=778.735       temperature=971.196    |
 | Etotal =777.439    grad(E)=52.902     E(BOND)=179.676    E(ANGL)=376.089    |
 | E(IMPR)=91.178     E(VDW )=19.217     E(CDIH)=82.355     E(NOE )=28.924     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1557.262        E(kin)=817.430       temperature=1019.454   |
 | Etotal =739.832    grad(E)=52.360     E(BOND)=185.934    E(ANGL)=346.312    |
 | E(IMPR)=75.575     E(VDW )=19.232     E(CDIH)=73.721     E(NOE )=39.058     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1533.079        E(kin)=818.859       temperature=1021.236   |
 | Etotal =714.220    grad(E)=54.346     E(BOND)=192.446    E(ANGL)=321.251    |
 | E(IMPR)=75.911     E(VDW )=18.561     E(CDIH)=82.059     E(NOE )=23.992     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1519.914        E(kin)=793.244       temperature=989.290    |
 | Etotal =726.671    grad(E)=54.090     E(BOND)=201.346    E(ANGL)=319.175    |
 | E(IMPR)=81.830     E(VDW )=21.559     E(CDIH)=76.601     E(NOE )=26.160     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1556.023        E(kin)=797.893       temperature=995.088    |
 | Etotal =758.130    grad(E)=51.666     E(BOND)=182.752    E(ANGL)=357.829    |
 | E(IMPR)=98.785     E(VDW )=21.224     E(CDIH)=71.488     E(NOE )=26.051     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1600.979        E(kin)=825.951       temperature=1030.080   |
 | Etotal =775.029    grad(E)=53.083     E(BOND)=181.339    E(ANGL)=344.957    |
 | E(IMPR)=101.220    E(VDW )=20.921     E(CDIH)=81.458     E(NOE )=45.134     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1638.521        E(kin)=793.825       temperature=990.014    |
 | Etotal =844.696    grad(E)=56.119     E(BOND)=211.264    E(ANGL)=344.953    |
 | E(IMPR)=126.106    E(VDW )=19.272     E(CDIH)=98.876     E(NOE )=44.226     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1595.585        E(kin)=816.860       temperature=1018.742   |
 | Etotal =778.725    grad(E)=54.926     E(BOND)=178.260    E(ANGL)=371.065    |
 | E(IMPR)=95.251     E(VDW )=17.047     E(CDIH)=81.912     E(NOE )=35.189     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1572.410        E(kin)=781.537       temperature=974.690    |
 | Etotal =790.872    grad(E)=56.803     E(BOND)=191.927    E(ANGL)=339.026    |
 | E(IMPR)=100.982    E(VDW )=17.885     E(CDIH)=102.414    E(NOE )=38.638     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1550.803        E(kin)=794.195       temperature=990.476    |
 | Etotal =756.608    grad(E)=54.431     E(BOND)=191.993    E(ANGL)=364.100    |
 | E(IMPR)=68.745     E(VDW )=21.881     E(CDIH)=72.534     E(NOE )=37.355     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1576.270        E(kin)=772.132       temperature=962.960    |
 | Etotal =804.139    grad(E)=54.555     E(BOND)=199.564    E(ANGL)=386.544    |
 | E(IMPR)=93.242     E(VDW )=26.108     E(CDIH)=74.494     E(NOE )=24.187     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1608.446        E(kin)=779.026       temperature=971.558    |
 | Etotal =829.420    grad(E)=54.472     E(BOND)=196.494    E(ANGL)=397.634    |
 | E(IMPR)=91.518     E(VDW )=31.624     E(CDIH)=86.819     E(NOE )=25.331     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1579.490        E(kin)=822.651       temperature=1025.965   |
 | Etotal =756.839    grad(E)=53.606     E(BOND)=188.886    E(ANGL)=349.997    |
 | E(IMPR)=66.415     E(VDW )=34.272     E(CDIH)=87.646     E(NOE )=29.624     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1559.816        E(kin)=823.612       temperature=1027.163   |
 | Etotal =736.204    grad(E)=52.008     E(BOND)=205.059    E(ANGL)=314.276    |
 | E(IMPR)=78.199     E(VDW )=40.015     E(CDIH)=71.259     E(NOE )=27.396     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1593.251        E(kin)=769.647       temperature=959.861    |
 | Etotal =823.604    grad(E)=57.330     E(BOND)=214.825    E(ANGL)=376.429    |
 | E(IMPR)=77.482     E(VDW )=43.253     E(CDIH)=71.750     E(NOE )=39.864     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1638.390        E(kin)=826.165       temperature=1030.347   |
 | Etotal =812.226    grad(E)=54.633     E(BOND)=198.372    E(ANGL)=362.638    |
 | E(IMPR)=94.257     E(VDW )=45.244     E(CDIH)=76.129     E(NOE )=35.586     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1567.061        E(kin)=790.147       temperature=985.428    |
 | Etotal =776.915    grad(E)=57.375     E(BOND)=193.251    E(ANGL)=352.570    |
 | E(IMPR)=97.260     E(VDW )=39.973     E(CDIH)=72.103     E(NOE )=21.757     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1557.187        E(kin)=803.451       temperature=1002.020   |
 | Etotal =753.736    grad(E)=54.276     E(BOND)=203.506    E(ANGL)=340.035    |
 | E(IMPR)=83.640     E(VDW )=41.476     E(CDIH)=55.140     E(NOE )=29.939     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1568.946        E(kin)=775.079       temperature=966.636    |
 | Etotal =793.867    grad(E)=57.497     E(BOND)=217.870    E(ANGL)=372.910    |
 | E(IMPR)=75.490     E(VDW )=45.287     E(CDIH)=59.151     E(NOE )=23.158     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1587.583        E(kin)=793.321       temperature=989.386    |
 | Etotal =794.262    grad(E)=57.227     E(BOND)=195.897    E(ANGL)=365.534    |
 | E(IMPR)=83.512     E(VDW )=49.591     E(CDIH)=66.398     E(NOE )=33.331     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1584.682        E(kin)=845.486       temperature=1054.443   |
 | Etotal =739.196    grad(E)=55.123     E(BOND)=203.621    E(ANGL)=310.939    |
 | E(IMPR)=82.478     E(VDW )=55.505     E(CDIH)=61.793     E(NOE )=24.861     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1603.526        E(kin)=768.124       temperature=957.962    |
 | Etotal =835.401    grad(E)=56.740     E(BOND)=214.036    E(ANGL)=375.682    |
 | E(IMPR)=99.892     E(VDW )=62.156     E(CDIH)=64.623     E(NOE )=19.013     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1560.932        E(kin)=802.391       temperature=1000.697   |
 | Etotal =758.541    grad(E)=54.895     E(BOND)=214.411    E(ANGL)=327.425    |
 | E(IMPR)=78.034     E(VDW )=65.652     E(CDIH)=58.198     E(NOE )=14.822     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1582.518        E(kin)=789.221       temperature=984.273    |
 | Etotal =793.296    grad(E)=58.155     E(BOND)=206.342    E(ANGL)=356.017    |
 | E(IMPR)=97.966     E(VDW )=63.614     E(CDIH)=51.206     E(NOE )=18.152     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1577.732        E(kin)=798.631       temperature=996.008    |
 | Etotal =779.102    grad(E)=55.441     E(BOND)=194.998    E(ANGL)=368.580    |
 | E(IMPR)=78.585     E(VDW )=58.306     E(CDIH)=49.744     E(NOE )=28.888     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1522.792        E(kin)=790.856       temperature=986.312    |
 | Etotal =731.935    grad(E)=56.564     E(BOND)=206.469    E(ANGL)=326.116    |
 | E(IMPR)=84.086     E(VDW )=47.580     E(CDIH)=40.939     E(NOE )=26.744     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1532.130        E(kin)=800.424       temperature=998.244    |
 | Etotal =731.706    grad(E)=52.739     E(BOND)=198.270    E(ANGL)=338.422    |
 | E(IMPR)=90.815     E(VDW )=48.397     E(CDIH)=44.688     E(NOE )=11.113     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1535.089        E(kin)=820.001       temperature=1022.659   |
 | Etotal =715.088    grad(E)=55.454     E(BOND)=186.106    E(ANGL)=348.758    |
 | E(IMPR)=81.102     E(VDW )=49.227     E(CDIH)=32.088     E(NOE )=17.807     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1540.721        E(kin)=789.394       temperature=984.488    |
 | Etotal =751.327    grad(E)=55.144     E(BOND)=193.206    E(ANGL)=348.290    |
 | E(IMPR)=85.086     E(VDW )=50.868     E(CDIH)=39.331     E(NOE )=34.546     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1544.971        E(kin)=766.095       temperature=955.432    |
 | Etotal =778.875    grad(E)=56.091     E(BOND)=205.685    E(ANGL)=355.385    |
 | E(IMPR)=96.020     E(VDW )=53.524     E(CDIH)=42.709     E(NOE )=25.551     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1562.958        E(kin)=837.013       temperature=1043.876   |
 | Etotal =725.945    grad(E)=54.906     E(BOND)=192.382    E(ANGL)=337.753    |
 | E(IMPR)=76.652     E(VDW )=58.609     E(CDIH)=36.389     E(NOE )=24.161     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1556.059        E(kin)=817.791       temperature=1019.903   |
 | Etotal =738.268    grad(E)=55.941     E(BOND)=219.928    E(ANGL)=302.797    |
 | E(IMPR)=89.316     E(VDW )=56.998     E(CDIH)=47.754     E(NOE )=21.475     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1561.285        E(kin)=781.775       temperature=974.987    |
 | Etotal =779.510    grad(E)=56.086     E(BOND)=209.879    E(ANGL)=372.817    |
 | E(IMPR)=84.859     E(VDW )=51.137     E(CDIH)=47.460     E(NOE )=13.357     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1573.278        E(kin)=780.406       temperature=973.280    |
 | Etotal =792.872    grad(E)=55.153     E(BOND)=214.501    E(ANGL)=372.427    |
 | E(IMPR)=96.303     E(VDW )=48.782     E(CDIH)=42.642     E(NOE )=18.216     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1601.578        E(kin)=777.799       temperature=970.028    |
 | Etotal =823.779    grad(E)=58.784     E(BOND)=248.471    E(ANGL)=363.551    |
 | E(IMPR)=112.852    E(VDW )=43.730     E(CDIH)=39.502     E(NOE )=15.673     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1560.036        E(kin)=777.611       temperature=969.793    |
 | Etotal =782.425    grad(E)=56.196     E(BOND)=218.180    E(ANGL)=346.197    |
 | E(IMPR)=98.223     E(VDW )=44.358     E(CDIH)=52.231     E(NOE )=23.238     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1588.502        E(kin)=795.890       temperature=992.590    |
 | Etotal =792.612    grad(E)=58.706     E(BOND)=214.723    E(ANGL)=366.995    |
 | E(IMPR)=87.876     E(VDW )=47.606     E(CDIH)=57.279     E(NOE )=18.132     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1555.661        E(kin)=799.386       temperature=996.950    |
 | Etotal =756.275    grad(E)=57.600     E(BOND)=210.775    E(ANGL)=335.498    |
 | E(IMPR)=103.813    E(VDW )=48.041     E(CDIH)=42.190     E(NOE )=15.958     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1525.561        E(kin)=818.771       temperature=1021.126   |
 | Etotal =706.790    grad(E)=55.691     E(BOND)=180.977    E(ANGL)=342.862    |
 | E(IMPR)=68.063     E(VDW )=45.924     E(CDIH)=44.551     E(NOE )=24.412     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1539.356        E(kin)=788.343       temperature=983.177    |
 | Etotal =751.013    grad(E)=57.910     E(BOND)=224.223    E(ANGL)=333.208    |
 | E(IMPR)=80.519     E(VDW )=43.127     E(CDIH)=46.115     E(NOE )=23.821     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1552.461        E(kin)=824.391       temperature=1028.135   |
 | Etotal =728.070    grad(E)=56.672     E(BOND)=192.782    E(ANGL)=342.722    |
 | E(IMPR)=91.871     E(VDW )=40.140     E(CDIH)=44.479     E(NOE )=16.076     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1597.595        E(kin)=831.471       temperature=1036.965   |
 | Etotal =766.124    grad(E)=57.463     E(BOND)=232.509    E(ANGL)=349.692    |
 | E(IMPR)=88.042     E(VDW )=38.274     E(CDIH)=37.935     E(NOE )=19.671     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1531.718        E(kin)=847.341       temperature=1056.757   |
 | Etotal =684.377    grad(E)=57.302     E(BOND)=190.177    E(ANGL)=349.012    |
 | E(IMPR)=56.650     E(VDW )=32.431     E(CDIH)=35.029     E(NOE )=21.078     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1562.319        E(kin)=802.723       temperature=1001.112   |
 | Etotal =759.596    grad(E)=58.554     E(BOND)=248.758    E(ANGL)=338.265    |
 | E(IMPR)=69.809     E(VDW )=31.959     E(CDIH)=44.134     E(NOE )=26.672     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1518.006        E(kin)=765.363       temperature=954.518    |
 | Etotal =752.644    grad(E)=59.697     E(BOND)=226.609    E(ANGL)=362.512    |
 | E(IMPR)=89.514     E(VDW )=30.671     E(CDIH)=30.625     E(NOE )=12.711     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1527.612        E(kin)=792.818       temperature=988.758    |
 | Etotal =734.795    grad(E)=57.125     E(BOND)=202.209    E(ANGL)=367.951    |
 | E(IMPR)=68.527     E(VDW )=32.478     E(CDIH)=36.612     E(NOE )=27.017     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1533.926        E(kin)=814.332       temperature=1015.589   |
 | Etotal =719.594    grad(E)=55.771     E(BOND)=223.872    E(ANGL)=315.271    |
 | E(IMPR)=84.917     E(VDW )=29.768     E(CDIH)=45.815     E(NOE )=19.950     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1554.443        E(kin)=830.945       temperature=1036.308   |
 | Etotal =723.498    grad(E)=55.903     E(BOND)=214.954    E(ANGL)=353.495    |
 | E(IMPR)=65.410     E(VDW )=24.212     E(CDIH)=48.064     E(NOE )=17.362     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1520.483        E(kin)=794.043       temperature=990.287    |
 | Etotal =726.440    grad(E)=58.488     E(BOND)=213.604    E(ANGL)=345.740    |
 | E(IMPR)=79.773     E(VDW )=20.887     E(CDIH)=41.515     E(NOE )=24.921     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1551.987        E(kin)=813.549       temperature=1014.613   |
 | Etotal =738.438    grad(E)=57.717     E(BOND)=226.338    E(ANGL)=354.247    |
 | E(IMPR)=68.271     E(VDW )=18.783     E(CDIH)=44.873     E(NOE )=25.925     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1540.836        E(kin)=781.936       temperature=975.187    |
 | Etotal =758.900    grad(E)=58.636     E(BOND)=202.903    E(ANGL)=362.574    |
 | E(IMPR)=89.125     E(VDW )=18.584     E(CDIH)=60.097     E(NOE )=25.617     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1570.430        E(kin)=775.189       temperature=966.772    |
 | Etotal =795.241    grad(E)=59.641     E(BOND)=209.935    E(ANGL)=391.971    |
 | E(IMPR)=96.461     E(VDW )=17.018     E(CDIH)=55.887     E(NOE )=23.969     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1525.229        E(kin)=806.001       temperature=1005.199   |
 | Etotal =719.228    grad(E)=58.241     E(BOND)=238.134    E(ANGL)=322.573    |
 | E(IMPR)=71.527     E(VDW )=17.400     E(CDIH)=55.605     E(NOE )=13.989     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1514.107        E(kin)=782.592       temperature=976.005    |
 | Etotal =731.515    grad(E)=57.891     E(BOND)=198.106    E(ANGL)=357.266    |
 | E(IMPR)=100.654    E(VDW )=15.295     E(CDIH)=47.885     E(NOE )=12.310     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1534.547        E(kin)=827.792       temperature=1032.377   |
 | Etotal =706.755    grad(E)=56.314     E(BOND)=205.587    E(ANGL)=317.318    |
 | E(IMPR)=92.700     E(VDW )=14.233     E(CDIH)=64.338     E(NOE )=12.578     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1563.956        E(kin)=815.105       temperature=1016.553   |
 | Etotal =748.852    grad(E)=58.800     E(BOND)=229.967    E(ANGL)=335.449    |
 | E(IMPR)=97.579     E(VDW )=15.122     E(CDIH)=58.739     E(NOE )=11.997     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1582.512        E(kin)=823.608       temperature=1027.159   |
 | Etotal =758.904    grad(E)=58.725     E(BOND)=224.326    E(ANGL)=364.173    |
 | E(IMPR)=84.119     E(VDW )=18.257     E(CDIH)=44.715     E(NOE )=23.315     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1607.852        E(kin)=791.861       temperature=987.566    |
 | Etotal =815.991    grad(E)=59.851     E(BOND)=232.028    E(ANGL)=399.472    |
 | E(IMPR)=84.767     E(VDW )=19.584     E(CDIH)=52.399     E(NOE )=27.741     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1514.500        E(kin)=793.049       temperature=989.047    |
 | Etotal =721.452    grad(E)=56.030     E(BOND)=208.907    E(ANGL)=341.159    |
 | E(IMPR)=82.985     E(VDW )=24.815     E(CDIH)=48.969     E(NOE )=14.617     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1595.651        E(kin)=794.987       temperature=991.464    |
 | Etotal =800.664    grad(E)=60.273     E(BOND)=228.050    E(ANGL)=360.091    |
 | E(IMPR)=121.205    E(VDW )=27.950     E(CDIH)=51.964     E(NOE )=11.405     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1575.682        E(kin)=832.517       temperature=1038.269   |
 | Etotal =743.165    grad(E)=59.416     E(BOND)=259.214    E(ANGL)=309.654    |
 | E(IMPR)=83.236     E(VDW )=28.613     E(CDIH)=39.163     E(NOE )=23.286     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1605.759        E(kin)=798.664       temperature=996.049    |
 | Etotal =807.095    grad(E)=59.785     E(BOND)=247.142    E(ANGL)=354.084    |
 | E(IMPR)=90.726     E(VDW )=28.033     E(CDIH)=43.145     E(NOE )=43.966     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1565.760        E(kin)=842.788       temperature=1051.079   |
 | Etotal =722.972    grad(E)=57.488     E(BOND)=212.601    E(ANGL)=339.028    |
 | E(IMPR)=98.569     E(VDW )=23.367     E(CDIH)=36.458     E(NOE )=12.949     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1604.741        E(kin)=832.990       temperature=1038.860   |
 | Etotal =771.751    grad(E)=58.862     E(BOND)=245.874    E(ANGL)=338.114    |
 | E(IMPR)=92.278     E(VDW )=18.053     E(CDIH)=43.782     E(NOE )=33.650     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1550.580        E(kin)=797.466       temperature=994.556    |
 | Etotal =753.114    grad(E)=59.272     E(BOND)=228.290    E(ANGL)=371.448    |
 | E(IMPR)=79.921     E(VDW )=15.830     E(CDIH)=35.804     E(NOE )=21.821     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1551.383        E(kin)=802.975       temperature=1001.426   |
 | Etotal =748.408    grad(E)=58.941     E(BOND)=217.973    E(ANGL)=361.349    |
 | E(IMPR)=87.843     E(VDW )=16.086     E(CDIH)=35.712     E(NOE )=29.445     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1534.042        E(kin)=810.938       temperature=1011.357   |
 | Etotal =723.105    grad(E)=59.115     E(BOND)=232.919    E(ANGL)=352.889    |
 | E(IMPR)=69.748     E(VDW )=14.785     E(CDIH)=32.549     E(NOE )=20.215     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1503.802        E(kin)=756.337       temperature=943.262    |
 | Etotal =747.465    grad(E)=61.423     E(BOND)=250.235    E(ANGL)=331.758    |
 | E(IMPR)=97.426     E(VDW )=15.715     E(CDIH)=37.057     E(NOE )=15.275     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1541.959        E(kin)=800.493       temperature=998.331    |
 | Etotal =741.466    grad(E)=60.263     E(BOND)=231.383    E(ANGL)=357.393    |
 | E(IMPR)=76.006     E(VDW )=13.686     E(CDIH)=47.229     E(NOE )=15.769     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1550.468        E(kin)=754.415       temperature=940.865    |
 | Etotal =796.053    grad(E)=62.577     E(BOND)=227.152    E(ANGL)=411.545    |
 | E(IMPR)=82.762     E(VDW )=14.017     E(CDIH)=38.002     E(NOE )=22.575     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1574.018        E(kin)=803.846       temperature=1002.512   |
 | Etotal =770.172    grad(E)=62.289     E(BOND)=214.796    E(ANGL)=377.147    |
 | E(IMPR)=99.745     E(VDW )=14.374     E(CDIH)=27.939     E(NOE )=36.171     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1533.687        E(kin)=818.532       temperature=1020.828   |
 | Etotal =715.155    grad(E)=57.236     E(BOND)=230.427    E(ANGL)=327.967    |
 | E(IMPR)=88.270     E(VDW )=12.748     E(CDIH)=32.014     E(NOE )=23.729     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1500.134        E(kin)=785.134       temperature=979.176    |
 | Etotal =715.000    grad(E)=60.230     E(BOND)=219.926    E(ANGL)=346.499    |
 | E(IMPR)=82.818     E(VDW )=14.545     E(CDIH)=37.416     E(NOE )=13.794     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1542.451        E(kin)=833.285       temperature=1039.228   |
 | Etotal =709.165    grad(E)=60.177     E(BOND)=229.040    E(ANGL)=341.242    |
 | E(IMPR)=65.367     E(VDW )=13.546     E(CDIH)=37.027     E(NOE )=22.944     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1533.778        E(kin)=751.029       temperature=936.642    |
 | Etotal =782.748    grad(E)=63.878     E(BOND)=251.209    E(ANGL)=397.841    |
 | E(IMPR)=71.200     E(VDW )=12.230     E(CDIH)=36.746     E(NOE )=13.523     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1539.619        E(kin)=808.922       temperature=1008.843   |
 | Etotal =730.697    grad(E)=60.299     E(BOND)=195.047    E(ANGL)=370.182    |
 | E(IMPR)=94.027     E(VDW )=14.772     E(CDIH)=48.294     E(NOE )=8.374      |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1539.257        E(kin)=795.366       temperature=991.936    |
 | Etotal =743.891    grad(E)=61.128     E(BOND)=234.297    E(ANGL)=348.073    |
 | E(IMPR)=75.700     E(VDW )=16.916     E(CDIH)=59.181     E(NOE )=9.725      |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1513.232        E(kin)=775.084       temperature=966.642    |
 | Etotal =738.148    grad(E)=60.898     E(BOND)=235.777    E(ANGL)=333.258    |
 | E(IMPR)=84.705     E(VDW )=16.096     E(CDIH)=51.850     E(NOE )=16.461     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1543.812        E(kin)=816.680       temperature=1018.519   |
 | Etotal =727.132    grad(E)=58.622     E(BOND)=230.835    E(ANGL)=338.320    |
 | E(IMPR)=85.596     E(VDW )=15.253     E(CDIH)=36.926     E(NOE )=20.201     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1533.774        E(kin)=783.740       temperature=977.437    |
 | Etotal =750.034    grad(E)=59.540     E(BOND)=230.098    E(ANGL)=381.075    |
 | E(IMPR)=84.907     E(VDW )=16.689     E(CDIH)=28.265     E(NOE )=9.000      |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1550.410        E(kin)=807.834       temperature=1007.485   |
 | Etotal =742.576    grad(E)=58.986     E(BOND)=232.432    E(ANGL)=335.967    |
 | E(IMPR)=103.864    E(VDW )=15.521     E(CDIH)=39.057     E(NOE )=15.734     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1584.733        E(kin)=796.268       temperature=993.061    |
 | Etotal =788.465    grad(E)=58.669     E(BOND)=200.735    E(ANGL)=412.273    |
 | E(IMPR)=103.770    E(VDW )=17.707     E(CDIH)=36.832     E(NOE )=17.148     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1597.186        E(kin)=794.653       temperature=991.047    |
 | Etotal =802.533    grad(E)=61.974     E(BOND)=235.515    E(ANGL)=366.858    |
 | E(IMPR)=107.142    E(VDW )=19.783     E(CDIH)=43.489     E(NOE )=29.746     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1585.662        E(kin)=799.147       temperature=996.652    |
 | Etotal =786.515    grad(E)=61.945     E(BOND)=232.667    E(ANGL)=394.903    |
 | E(IMPR)=66.028     E(VDW )=19.661     E(CDIH)=51.394     E(NOE )=21.862     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1577.812        E(kin)=810.768       temperature=1011.145   |
 | Etotal =767.044    grad(E)=59.455     E(BOND)=210.045    E(ANGL)=393.776    |
 | E(IMPR)=74.625     E(VDW )=17.406     E(CDIH)=47.426     E(NOE )=23.766     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1592.736        E(kin)=769.658       temperature=959.875    |
 | Etotal =823.077    grad(E)=64.991     E(BOND)=242.795    E(ANGL)=435.223    |
 | E(IMPR)=71.999     E(VDW )=15.933     E(CDIH)=41.819     E(NOE )=15.309     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1583.625        E(kin)=792.530       temperature=988.400    |
 | Etotal =791.095    grad(E)=61.639     E(BOND)=252.369    E(ANGL)=386.000    |
 | E(IMPR)=71.456     E(VDW )=15.106     E(CDIH)=49.586     E(NOE )=16.577     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1570.203        E(kin)=829.451       temperature=1034.446   |
 | Etotal =740.752    grad(E)=61.114     E(BOND)=217.310    E(ANGL)=363.153    |
 | E(IMPR)=71.889     E(VDW )=17.072     E(CDIH)=51.817     E(NOE )=19.511     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1596.046        E(kin)=792.776       temperature=988.707    |
 | Etotal =803.270    grad(E)=62.843     E(BOND)=250.275    E(ANGL)=363.074    |
 | E(IMPR)=95.562     E(VDW )=17.015     E(CDIH)=59.637     E(NOE )=17.708     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1587.898        E(kin)=801.085       temperature=999.069    |
 | Etotal =786.813    grad(E)=62.403     E(BOND)=240.694    E(ANGL)=362.202    |
 | E(IMPR)=85.437     E(VDW )=18.051     E(CDIH)=50.984     E(NOE )=29.445     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1544.531        E(kin)=791.559       temperature=987.189    |
 | Etotal =752.972    grad(E)=60.955     E(BOND)=222.248    E(ANGL)=365.123    |
 | E(IMPR)=76.840     E(VDW )=17.800     E(CDIH)=46.085     E(NOE )=24.876     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1565.030        E(kin)=823.083       temperature=1026.504   |
 | Etotal =741.947    grad(E)=59.332     E(BOND)=212.367    E(ANGL)=345.599    |
 | E(IMPR)=95.313     E(VDW )=17.668     E(CDIH)=56.594     E(NOE )=14.407     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1572.021        E(kin)=802.455       temperature=1000.778   |
 | Etotal =769.566    grad(E)=59.420     E(BOND)=230.817    E(ANGL)=371.775    |
 | E(IMPR)=73.853     E(VDW )=21.331     E(CDIH)=55.012     E(NOE )=16.778     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1561.264        E(kin)=789.229       temperature=984.282    |
 | Etotal =772.035    grad(E)=61.199     E(BOND)=227.949    E(ANGL)=362.130    |
 | E(IMPR)=99.576     E(VDW )=21.489     E(CDIH)=44.872     E(NOE )=16.018     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1591.647        E(kin)=794.087       temperature=990.341    |
 | Etotal =797.560    grad(E)=62.573     E(BOND)=257.682    E(ANGL)=354.568    |
 | E(IMPR)=92.546     E(VDW )=21.685     E(CDIH)=45.261     E(NOE )=25.819     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1579.378        E(kin)=779.511       temperature=972.163    |
 | Etotal =799.867    grad(E)=61.992     E(BOND)=240.609    E(ANGL)=402.806    |
 | E(IMPR)=82.104     E(VDW )=23.596     E(CDIH)=32.654     E(NOE )=18.097     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1580.561        E(kin)=776.368       temperature=968.243    |
 | Etotal =804.193    grad(E)=63.913     E(BOND)=233.385    E(ANGL)=406.838    |
 | E(IMPR)=78.406     E(VDW )=22.881     E(CDIH)=34.365     E(NOE )=28.319     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1552.769        E(kin)=775.053       temperature=966.603    |
 | Etotal =777.716    grad(E)=62.062     E(BOND)=229.269    E(ANGL)=389.597    |
 | E(IMPR)=68.522     E(VDW )=21.661     E(CDIH)=36.183     E(NOE )=32.484     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1547.954        E(kin)=797.485       temperature=994.580    |
 | Etotal =750.469    grad(E)=60.225     E(BOND)=252.622    E(ANGL)=330.511    |
 | E(IMPR)=75.964     E(VDW )=20.949     E(CDIH)=52.194     E(NOE )=18.229     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1568.349        E(kin)=829.210       temperature=1034.145   |
 | Etotal =739.139    grad(E)=61.383     E(BOND)=238.679    E(ANGL)=335.626    |
 | E(IMPR)=75.544     E(VDW )=19.866     E(CDIH)=48.484     E(NOE )=20.941     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1592.551        E(kin)=807.495       temperature=1007.063   |
 | Etotal =785.056    grad(E)=60.855     E(BOND)=237.066    E(ANGL)=362.342    |
 | E(IMPR)=74.028     E(VDW )=17.625     E(CDIH)=49.685     E(NOE )=44.310     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1599.206        E(kin)=839.870       temperature=1047.439   |
 | Etotal =759.336    grad(E)=59.538     E(BOND)=241.099    E(ANGL)=351.466    |
 | E(IMPR)=80.529     E(VDW )=16.716     E(CDIH)=48.875     E(NOE )=20.651     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1575.400        E(kin)=783.345       temperature=976.944    |
 | Etotal =792.055    grad(E)=62.909     E(BOND)=264.191    E(ANGL)=366.695    |
 | E(IMPR)=77.371     E(VDW )=17.791     E(CDIH)=42.101     E(NOE )=23.906     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1536.846        E(kin)=791.960       temperature=987.688    |
 | Etotal =744.886    grad(E)=59.928     E(BOND)=210.646    E(ANGL)=386.345    |
 | E(IMPR)=78.557     E(VDW )=17.367     E(CDIH)=34.286     E(NOE )=17.685     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1551.218        E(kin)=813.339       temperature=1014.351   |
 | Etotal =737.879    grad(E)=58.179     E(BOND)=221.314    E(ANGL)=366.607    |
 | E(IMPR)=75.474     E(VDW )=18.917     E(CDIH)=40.899     E(NOE )=14.668     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1565.462        E(kin)=776.378       temperature=968.256    |
 | Etotal =789.084    grad(E)=61.007     E(BOND)=232.572    E(ANGL)=381.571    |
 | E(IMPR)=85.364     E(VDW )=21.401     E(CDIH)=44.070     E(NOE )=24.105     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1574.305        E(kin)=797.584       temperature=994.702    |
 | Etotal =776.721    grad(E)=60.857     E(BOND)=234.051    E(ANGL)=374.338    |
 | E(IMPR)=93.063     E(VDW )=22.202     E(CDIH)=39.277     E(NOE )=13.790     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1586.742        E(kin)=795.669       temperature=992.315    |
 | Etotal =791.073    grad(E)=57.705     E(BOND)=204.301    E(ANGL)=405.465    |
 | E(IMPR)=100.249    E(VDW )=21.632     E(CDIH)=41.243     E(NOE )=18.183     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1612.790        E(kin)=807.661       temperature=1007.270   |
 | Etotal =805.130    grad(E)=64.384     E(BOND)=242.189    E(ANGL)=374.396    |
 | E(IMPR)=97.706     E(VDW )=21.758     E(CDIH)=50.312     E(NOE )=18.769     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1594.744        E(kin)=789.643       temperature=984.799    |
 | Etotal =805.102    grad(E)=62.413     E(BOND)=250.714    E(ANGL)=367.470    |
 | E(IMPR)=81.936     E(VDW )=22.226     E(CDIH)=52.851     E(NOE )=29.904     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1605.754        E(kin)=796.446       temperature=993.284    |
 | Etotal =809.308    grad(E)=63.105     E(BOND)=274.064    E(ANGL)=363.131    |
 | E(IMPR)=78.322     E(VDW )=22.265     E(CDIH)=43.728     E(NOE )=27.798     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1574.786        E(kin)=759.126       temperature=946.739    |
 | Etotal =815.660    grad(E)=62.950     E(BOND)=255.774    E(ANGL)=397.403    |
 | E(IMPR)=70.659     E(VDW )=21.952     E(CDIH)=50.882     E(NOE )=18.989     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1576.433        E(kin)=813.313       temperature=1014.318   |
 | Etotal =763.120    grad(E)=60.209     E(BOND)=213.545    E(ANGL)=386.430    |
 | E(IMPR)=79.619     E(VDW )=19.875     E(CDIH)=39.883     E(NOE )=23.767     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1575.155        E(kin)=802.906       temperature=1001.340   |
 | Etotal =772.249    grad(E)=62.931     E(BOND)=228.530    E(ANGL)=363.680    |
 | E(IMPR)=90.374     E(VDW )=21.005     E(CDIH)=43.894     E(NOE )=24.766     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1582.711        E(kin)=797.774       temperature=994.940    |
 | Etotal =784.937    grad(E)=62.278     E(BOND)=225.479    E(ANGL)=387.976    |
 | E(IMPR)=93.273     E(VDW )=20.700     E(CDIH)=41.112     E(NOE )=16.397     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1567.951        E(kin)=851.324       temperature=1061.724   |
 | Etotal =716.627    grad(E)=57.387     E(BOND)=204.499    E(ANGL)=351.917    |
 | E(IMPR)=76.560     E(VDW )=20.185     E(CDIH)=42.050     E(NOE )=21.417     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1569.840        E(kin)=803.040       temperature=1001.507   |
 | Etotal =766.800    grad(E)=62.114     E(BOND)=225.198    E(ANGL)=375.688    |
 | E(IMPR)=73.301     E(VDW )=16.875     E(CDIH)=49.626     E(NOE )=26.113     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1570.856        E(kin)=804.734       temperature=1003.620   |
 | Etotal =766.122    grad(E)=61.231     E(BOND)=258.160    E(ANGL)=344.735    |
 | E(IMPR)=81.161     E(VDW )=15.806     E(CDIH)=42.036     E(NOE )=24.224     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1566.620        E(kin)=798.715       temperature=996.113    |
 | Etotal =767.905    grad(E)=62.887     E(BOND)=254.086    E(ANGL)=351.586    |
 | E(IMPR)=74.563     E(VDW )=16.080     E(CDIH)=41.183     E(NOE )=30.407     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1600.381        E(kin)=767.637       temperature=957.354    |
 | Etotal =832.745    grad(E)=62.801     E(BOND)=237.409    E(ANGL)=417.262    |
 | E(IMPR)=89.111     E(VDW )=18.321     E(CDIH)=49.571     E(NOE )=21.070     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1612.027        E(kin)=835.992       temperature=1042.603   |
 | Etotal =776.035    grad(E)=63.344     E(BOND)=225.232    E(ANGL)=388.170    |
 | E(IMPR)=82.333     E(VDW )=18.850     E(CDIH)=43.333     E(NOE )=18.117     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1607.998        E(kin)=845.992       temperature=1055.074   |
 | Etotal =762.006    grad(E)=60.299     E(BOND)=247.765    E(ANGL)=333.758    |
 | E(IMPR)=93.240     E(VDW )=19.617     E(CDIH)=44.675     E(NOE )=22.951     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1588.261        E(kin)=805.682       temperature=1004.802   |
 | Etotal =782.579    grad(E)=59.786     E(BOND)=258.167    E(ANGL)=356.186    |
 | E(IMPR)=89.107     E(VDW )=20.788     E(CDIH)=44.068     E(NOE )=14.264     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1623.079        E(kin)=816.652       temperature=1018.483   |
 | Etotal =806.427    grad(E)=62.973     E(BOND)=260.613    E(ANGL)=393.742    |
 | E(IMPR)=60.866     E(VDW )=22.225     E(CDIH)=55.001     E(NOE )=13.979     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1596.071        E(kin)=808.894       temperature=1008.808   |
 | Etotal =787.177    grad(E)=62.607     E(BOND)=237.417    E(ANGL)=361.119    |
 | E(IMPR)=93.683     E(VDW )=22.832     E(CDIH)=46.199     E(NOE )=25.926     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1603.504        E(kin)=841.159       temperature=1049.047   |
 | Etotal =762.345    grad(E)=64.767     E(BOND)=259.682    E(ANGL)=319.196    |
 | E(IMPR)=78.068     E(VDW )=25.797     E(CDIH)=50.743     E(NOE )=28.859     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1608.875        E(kin)=801.190       temperature=999.200    |
 | Etotal =807.685    grad(E)=62.154     E(BOND)=245.691    E(ANGL)=395.769    |
 | E(IMPR)=64.317     E(VDW )=30.388     E(CDIH)=52.137     E(NOE )=19.383     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1630.507        E(kin)=770.387       temperature=960.784    |
 | Etotal =860.120    grad(E)=64.551     E(BOND)=275.861    E(ANGL)=378.242    |
 | E(IMPR)=98.357     E(VDW )=32.192     E(CDIH)=53.617     E(NOE )=21.852     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1633.178        E(kin)=775.910       temperature=967.672    |
 | Etotal =857.268    grad(E)=65.060     E(BOND)=251.575    E(ANGL)=403.895    |
 | E(IMPR)=74.761     E(VDW )=31.319     E(CDIH)=64.973     E(NOE )=30.746     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1651.528        E(kin)=801.197       temperature=999.209    |
 | Etotal =850.330    grad(E)=67.191     E(BOND)=298.477    E(ANGL)=362.194    |
 | E(IMPR)=62.976     E(VDW )=31.497     E(CDIH)=65.019     E(NOE )=30.167     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1638.968        E(kin)=774.350       temperature=965.726    |
 | Etotal =864.618    grad(E)=65.186     E(BOND)=275.732    E(ANGL)=376.400    |
 | E(IMPR)=83.867     E(VDW )=30.252     E(CDIH)=62.545     E(NOE )=35.821     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1660.125        E(kin)=812.360       temperature=1013.130   |
 | Etotal =847.765    grad(E)=68.876     E(BOND)=298.641    E(ANGL)=367.797    |
 | E(IMPR)=68.586     E(VDW )=32.301     E(CDIH)=64.500     E(NOE )=15.940     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1663.559        E(kin)=786.137       temperature=980.427    |
 | Etotal =877.422    grad(E)=67.242     E(BOND)=290.874    E(ANGL)=394.718    |
 | E(IMPR)=92.290     E(VDW )=31.029     E(CDIH)=54.679     E(NOE )=13.832     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1642.912        E(kin)=814.515       temperature=1015.818   |
 | Etotal =828.397    grad(E)=69.020     E(BOND)=298.195    E(ANGL)=348.271    |
 | E(IMPR)=74.305     E(VDW )=31.862     E(CDIH)=58.328     E(NOE )=17.438     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1639.160        E(kin)=779.322       temperature=971.927    |
 | Etotal =859.838    grad(E)=68.021     E(BOND)=297.041    E(ANGL)=348.696    |
 | E(IMPR)=94.689     E(VDW )=31.425     E(CDIH)=59.675     E(NOE )=28.311     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1646.561        E(kin)=759.747       temperature=947.514    |
 | Etotal =886.814    grad(E)=69.549     E(BOND)=284.707    E(ANGL)=404.669    |
 | E(IMPR)=86.502     E(VDW )=30.701     E(CDIH)=62.475     E(NOE )=17.759     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1665.536        E(kin)=808.864       temperature=1008.770   |
 | Etotal =856.673    grad(E)=68.260     E(BOND)=283.186    E(ANGL)=373.720    |
 | E(IMPR)=71.631     E(VDW )=33.027     E(CDIH)=72.957     E(NOE )=22.152     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1662.701        E(kin)=790.096       temperature=985.364    |
 | Etotal =872.605    grad(E)=68.269     E(BOND)=257.404    E(ANGL)=408.910    |
 | E(IMPR)=83.775     E(VDW )=34.825     E(CDIH)=67.164     E(NOE )=20.528     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1681.872        E(kin)=823.020       temperature=1026.425   |
 | Etotal =858.852    grad(E)=69.403     E(BOND)=289.205    E(ANGL)=363.414    |
 | E(IMPR)=79.334     E(VDW )=39.161     E(CDIH)=57.534     E(NOE )=30.204     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1670.840        E(kin)=801.620       temperature=999.736    |
 | Etotal =869.220    grad(E)=65.570     E(BOND)=246.169    E(ANGL)=426.226    |
 | E(IMPR)=90.698     E(VDW )=42.277     E(CDIH)=57.343     E(NOE )=6.508      |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1653.033        E(kin)=784.457       temperature=978.331    |
 | Etotal =868.576    grad(E)=69.262     E(BOND)=277.685    E(ANGL)=386.766    |
 | E(IMPR)=82.926     E(VDW )=43.861     E(CDIH)=48.366     E(NOE )=28.971     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1653.564        E(kin)=793.774       temperature=989.951    |
 | Etotal =859.790    grad(E)=68.220     E(BOND)=279.757    E(ANGL)=390.217    |
 | E(IMPR)=65.508     E(VDW )=44.982     E(CDIH)=52.245     E(NOE )=27.081     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1675.802        E(kin)=819.478       temperature=1022.007   |
 | Etotal =856.324    grad(E)=68.719     E(BOND)=280.489    E(ANGL)=365.262    |
 | E(IMPR)=82.166     E(VDW )=47.590     E(CDIH)=53.194     E(NOE )=27.623     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1643.227        E(kin)=771.994       temperature=962.788    |
 | Etotal =871.233    grad(E)=68.720     E(BOND)=261.564    E(ANGL)=426.447    |
 | E(IMPR)=72.513     E(VDW )=51.513     E(CDIH)=46.007     E(NOE )=13.190     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1670.437        E(kin)=816.798       temperature=1018.665   |
 | Etotal =853.640    grad(E)=67.474     E(BOND)=270.323    E(ANGL)=380.242    |
 | E(IMPR)=85.055     E(VDW )=49.224     E(CDIH)=49.712     E(NOE )=19.084     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1673.123        E(kin)=820.036       temperature=1022.704   |
 | Etotal =853.087    grad(E)=70.058     E(BOND)=317.193    E(ANGL)=355.467    |
 | E(IMPR)=64.922     E(VDW )=45.904     E(CDIH)=52.245     E(NOE )=17.355     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1642.057        E(kin)=756.709       temperature=943.726    |
 | Etotal =885.348    grad(E)=70.283     E(BOND)=278.606    E(ANGL)=413.510    |
 | E(IMPR)=94.065     E(VDW )=45.425     E(CDIH)=42.356     E(NOE )=11.385     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1647.208        E(kin)=806.334       temperature=1005.616   |
 | Etotal =840.873    grad(E)=71.847     E(BOND)=278.831    E(ANGL)=390.584    |
 | E(IMPR)=66.334     E(VDW )=43.651     E(CDIH)=45.353     E(NOE )=16.119     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1643.796        E(kin)=803.666       temperature=1002.288   |
 | Etotal =840.130    grad(E)=69.088     E(BOND)=282.060    E(ANGL)=367.141    |
 | E(IMPR)=85.586     E(VDW )=45.001     E(CDIH)=43.776     E(NOE )=16.566     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1640.912        E(kin)=791.418       temperature=987.013    |
 | Etotal =849.495    grad(E)=68.903     E(BOND)=287.068    E(ANGL)=399.642    |
 | E(IMPR)=62.334     E(VDW )=39.857     E(CDIH)=46.695     E(NOE )=13.897     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1665.065        E(kin)=802.422       temperature=1000.736   |
 | Etotal =862.643    grad(E)=67.183     E(BOND)=303.609    E(ANGL)=356.134    |
 | E(IMPR)=89.076     E(VDW )=38.231     E(CDIH)=53.117     E(NOE )=22.476     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1651.652        E(kin)=769.116       temperature=959.199    |
 | Etotal =882.536    grad(E)=70.855     E(BOND)=282.354    E(ANGL)=389.261    |
 | E(IMPR)=89.227     E(VDW )=38.929     E(CDIH)=57.113     E(NOE )=25.651     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1653.043        E(kin)=826.586       temperature=1030.872   |
 | Etotal =826.458    grad(E)=66.253     E(BOND)=277.359    E(ANGL)=351.761    |
 | E(IMPR)=71.989     E(VDW )=40.015     E(CDIH)=63.812     E(NOE )=21.522     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1656.624        E(kin)=801.870       temperature=1000.048   |
 | Etotal =854.754    grad(E)=69.601     E(BOND)=304.513    E(ANGL)=344.243    |
 | E(IMPR)=87.528     E(VDW )=35.797     E(CDIH)=56.347     E(NOE )=26.326     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1659.182        E(kin)=784.529       temperature=978.422    |
 | Etotal =874.653    grad(E)=71.732     E(BOND)=311.950    E(ANGL)=381.798    |
 | E(IMPR)=71.716     E(VDW )=37.417     E(CDIH)=52.525     E(NOE )=19.248     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1628.014        E(kin)=780.312       temperature=973.162    |
 | Etotal =847.702    grad(E)=69.011     E(BOND)=283.860    E(ANGL)=400.048    |
 | E(IMPR)=61.684     E(VDW )=35.649     E(CDIH)=52.187     E(NOE )=14.274     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1649.038        E(kin)=784.758       temperature=978.707    |
 | Etotal =864.280    grad(E)=70.442     E(BOND)=290.372    E(ANGL)=379.614    |
 | E(IMPR)=87.056     E(VDW )=35.181     E(CDIH)=58.125     E(NOE )=13.933     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1655.717        E(kin)=830.034       temperature=1035.173   |
 | Etotal =825.683    grad(E)=64.801     E(BOND)=259.514    E(ANGL)=387.193    |
 | E(IMPR)=76.022     E(VDW )=33.574     E(CDIH)=61.984     E(NOE )=7.396      |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1627.510        E(kin)=842.009       temperature=1050.107   |
 | Etotal =785.501    grad(E)=65.828     E(BOND)=285.328    E(ANGL)=302.496    |
 | E(IMPR)=81.541     E(VDW )=30.572     E(CDIH)=60.324     E(NOE )=25.241     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1597.124        E(kin)=818.558       temperature=1020.860   |
 | Etotal =778.566    grad(E)=65.624     E(BOND)=267.057    E(ANGL)=358.433    |
 | E(IMPR)=67.392     E(VDW )=26.819     E(CDIH)=44.027     E(NOE )=14.837     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1612.719        E(kin)=790.176       temperature=985.464    |
 | Etotal =822.543    grad(E)=67.443     E(BOND)=297.648    E(ANGL)=348.463    |
 | E(IMPR)=92.614     E(VDW )=25.137     E(CDIH)=46.468     E(NOE )=12.213     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1635.051        E(kin)=824.054       temperature=1027.714   |
 | Etotal =810.997    grad(E)=66.766     E(BOND)=275.480    E(ANGL)=372.667    |
 | E(IMPR)=62.073     E(VDW )=25.248     E(CDIH)=55.978     E(NOE )=19.552     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1610.209        E(kin)=790.149       temperature=985.430    |
 | Etotal =820.060    grad(E)=66.451     E(BOND)=270.369    E(ANGL)=378.266    |
 | E(IMPR)=86.394     E(VDW )=23.874     E(CDIH)=44.816     E(NOE )=16.342     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1624.106        E(kin)=792.441       temperature=988.288    |
 | Etotal =831.666    grad(E)=68.885     E(BOND)=283.024    E(ANGL)=386.124    |
 | E(IMPR)=77.592     E(VDW )=23.197     E(CDIH)=40.638     E(NOE )=21.090     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1581.945        E(kin)=782.037       temperature=975.313    |
 | Etotal =799.909    grad(E)=64.694     E(BOND)=275.263    E(ANGL)=365.096    |
 | E(IMPR)=81.949     E(VDW )=21.499     E(CDIH)=44.787     E(NOE )=11.314     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1582.893        E(kin)=788.628       temperature=983.534    |
 | Etotal =794.265    grad(E)=64.484     E(BOND)=271.471    E(ANGL)=353.710    |
 | E(IMPR)=92.671     E(VDW )=19.327     E(CDIH)=36.698     E(NOE )=20.387     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1605.638        E(kin)=779.533       temperature=972.191    |
 | Etotal =826.104    grad(E)=67.785     E(BOND)=285.245    E(ANGL)=377.676    |
 | E(IMPR)=88.324     E(VDW )=18.316     E(CDIH)=43.405     E(NOE )=13.139     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1583.949        E(kin)=799.617       temperature=997.238    |
 | Etotal =784.332    grad(E)=62.598     E(BOND)=250.079    E(ANGL)=371.614    |
 | E(IMPR)=81.602     E(VDW )=16.596     E(CDIH)=43.821     E(NOE )=20.620     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1613.786        E(kin)=822.402       temperature=1025.655   |
 | Etotal =791.383    grad(E)=64.112     E(BOND)=285.513    E(ANGL)=351.846    |
 | E(IMPR)=82.225     E(VDW )=17.511     E(CDIH)=41.708     E(NOE )=12.580     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1599.659        E(kin)=788.518       temperature=983.397    |
 | Etotal =811.141    grad(E)=67.171     E(BOND)=282.711    E(ANGL)=359.160    |
 | E(IMPR)=96.970     E(VDW )=16.763     E(CDIH)=33.248     E(NOE )=22.290     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1577.857        E(kin)=822.008       temperature=1025.162   |
 | Etotal =755.849    grad(E)=62.696     E(BOND)=266.714    E(ANGL)=330.098    |
 | E(IMPR)=71.621     E(VDW )=16.162     E(CDIH)=41.187     E(NOE )=30.067     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1621.269        E(kin)=758.041       temperature=945.386    |
 | Etotal =863.229    grad(E)=66.938     E(BOND)=282.885    E(ANGL)=374.875    |
 | E(IMPR)=110.086    E(VDW )=15.620     E(CDIH)=52.115     E(NOE )=27.648     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1606.160        E(kin)=739.538       temperature=922.311    |
 | Etotal =866.622    grad(E)=67.735     E(BOND)=266.210    E(ANGL)=439.583    |
 | E(IMPR)=85.787     E(VDW )=14.677     E(CDIH)=42.853     E(NOE )=17.511     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1568.177        E(kin)=776.616       temperature=968.553    |
 | Etotal =791.561    grad(E)=65.960     E(BOND)=272.152    E(ANGL)=356.582    |
 | E(IMPR)=89.748     E(VDW )=12.987     E(CDIH)=37.338     E(NOE )=22.753     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1557.681        E(kin)=756.535       temperature=943.509    |
 | Etotal =801.146    grad(E)=67.534     E(BOND)=306.848    E(ANGL)=347.084    |
 | E(IMPR)=79.800     E(VDW )=13.343     E(CDIH)=32.311     E(NOE )=21.759     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1587.637        E(kin)=806.138       temperature=1005.370   |
 | Etotal =781.499    grad(E)=64.419     E(BOND)=235.468    E(ANGL)=384.022    |
 | E(IMPR)=79.778     E(VDW )=13.594     E(CDIH)=34.449     E(NOE )=34.188     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1586.685        E(kin)=798.125       temperature=995.377    |
 | Etotal =788.561    grad(E)=65.853     E(BOND)=293.781    E(ANGL)=359.326    |
 | E(IMPR)=67.882     E(VDW )=13.370     E(CDIH)=36.054     E(NOE )=18.148     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1581.166        E(kin)=795.640       temperature=992.279    |
 | Etotal =785.526    grad(E)=67.417     E(BOND)=269.206    E(ANGL)=352.825    |
 | E(IMPR)=92.144     E(VDW )=13.758     E(CDIH)=34.685     E(NOE )=22.908     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1569.258        E(kin)=817.121       temperature=1019.068   |
 | Etotal =752.137    grad(E)=64.709     E(BOND)=263.995    E(ANGL)=363.632    |
 | E(IMPR)=65.718     E(VDW )=13.318     E(CDIH)=29.213     E(NOE )=16.261     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1575.867        E(kin)=792.314       temperature=988.130    |
 | Etotal =783.552    grad(E)=65.301     E(BOND)=250.343    E(ANGL)=386.521    |
 | E(IMPR)=92.265     E(VDW )=14.280     E(CDIH)=30.539     E(NOE )=9.605      |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1569.883        E(kin)=794.936       temperature=991.401    |
 | Etotal =774.946    grad(E)=65.880     E(BOND)=236.090    E(ANGL)=379.927    |
 | E(IMPR)=91.386     E(VDW )=14.579     E(CDIH)=34.911     E(NOE )=18.053     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1578.975        E(kin)=790.181       temperature=985.470    |
 | Etotal =788.794    grad(E)=67.427     E(BOND)=276.281    E(ANGL)=359.900    |
 | E(IMPR)=82.303     E(VDW )=14.063     E(CDIH)=32.775     E(NOE )=23.472     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1552.031        E(kin)=838.845       temperature=1046.161   |
 | Etotal =713.186    grad(E)=62.489     E(BOND)=244.600    E(ANGL)=342.194    |
 | E(IMPR)=65.647     E(VDW )=14.513     E(CDIH)=33.754     E(NOE )=12.479     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1586.684        E(kin)=870.076       temperature=1085.110   |
 | Etotal =716.608    grad(E)=63.379     E(BOND)=260.737    E(ANGL)=316.823    |
 | E(IMPR)=72.769     E(VDW )=15.054     E(CDIH)=37.511     E(NOE )=13.714     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1589.927        E(kin)=798.574       temperature=995.937    |
 | Etotal =791.353    grad(E)=67.164     E(BOND)=263.363    E(ANGL)=387.821    |
 | E(IMPR)=74.579     E(VDW )=15.942     E(CDIH)=33.195     E(NOE )=16.452     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1563.131        E(kin)=806.002       temperature=1005.202   |
 | Etotal =757.129    grad(E)=67.165     E(BOND)=254.730    E(ANGL)=366.741    |
 | E(IMPR)=71.726     E(VDW )=16.043     E(CDIH)=25.006     E(NOE )=22.883     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1546.291        E(kin)=813.094       temperature=1014.046   |
 | Etotal =733.197    grad(E)=65.763     E(BOND)=225.609    E(ANGL)=372.150    |
 | E(IMPR)=76.744     E(VDW )=15.851     E(CDIH)=28.176     E(NOE )=14.666     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1546.301        E(kin)=805.905       temperature=1005.080   |
 | Etotal =740.396    grad(E)=67.062     E(BOND)=259.368    E(ANGL)=335.897    |
 | E(IMPR)=74.288     E(VDW )=15.662     E(CDIH)=36.135     E(NOE )=19.046     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1559.041        E(kin)=772.316       temperature=963.189    |
 | Etotal =786.725    grad(E)=68.826     E(BOND)=298.044    E(ANGL)=345.303    |
 | E(IMPR)=82.214     E(VDW )=16.990     E(CDIH)=34.140     E(NOE )=10.033     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1539.759        E(kin)=804.864       temperature=1003.782   |
 | Etotal =734.895    grad(E)=67.983     E(BOND)=257.283    E(ANGL)=341.249    |
 | E(IMPR)=71.140     E(VDW )=16.376     E(CDIH)=32.067     E(NOE )=16.780     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1544.386        E(kin)=816.533       temperature=1018.335   |
 | Etotal =727.853    grad(E)=65.342     E(BOND)=274.254    E(ANGL)=319.703    |
 | E(IMPR)=61.240     E(VDW )=16.199     E(CDIH)=27.645     E(NOE )=28.811     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1553.018        E(kin)=782.550       temperature=975.953    |
 | Etotal =770.468    grad(E)=70.248     E(BOND)=281.016    E(ANGL)=358.705    |
 | E(IMPR)=55.148     E(VDW )=16.665     E(CDIH)=32.585     E(NOE )=26.349     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1573.020        E(kin)=800.591       temperature=998.453    |
 | Etotal =772.429    grad(E)=67.170     E(BOND)=265.565    E(ANGL)=352.336    |
 | E(IMPR)=87.637     E(VDW )=16.051     E(CDIH)=28.122     E(NOE )=22.717     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1554.287        E(kin)=825.403       temperature=1029.397   |
 | Etotal =728.884    grad(E)=67.756     E(BOND)=236.515    E(ANGL)=362.270    |
 | E(IMPR)=69.404     E(VDW )=15.102     E(CDIH)=30.185     E(NOE )=15.408     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1559.451        E(kin)=800.504       temperature=998.345    |
 | Etotal =758.947    grad(E)=67.966     E(BOND)=272.136    E(ANGL)=326.403    |
 | E(IMPR)=96.353     E(VDW )=14.794     E(CDIH)=30.786     E(NOE )=18.475     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1555.701        E(kin)=817.794       temperature=1019.908   |
 | Etotal =737.907    grad(E)=67.070     E(BOND)=280.548    E(ANGL)=309.533    |
 | E(IMPR)=83.950     E(VDW )=15.518     E(CDIH)=26.778     E(NOE )=21.580     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1566.965        E(kin)=791.465       temperature=987.072    |
 | Etotal =775.500    grad(E)=70.292     E(BOND)=303.193    E(ANGL)=343.685    |
 | E(IMPR)=65.577     E(VDW )=17.160     E(CDIH)=24.845     E(NOE )=21.039     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1562.461        E(kin)=781.592       temperature=974.758    |
 | Etotal =780.869    grad(E)=69.962     E(BOND)=304.712    E(ANGL)=332.605    |
 | E(IMPR)=76.351     E(VDW )=17.386     E(CDIH)=27.723     E(NOE )=22.093     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1539.147        E(kin)=826.531       temperature=1030.804   |
 | Etotal =712.616    grad(E)=63.992     E(BOND)=255.698    E(ANGL)=326.957    |
 | E(IMPR)=73.865     E(VDW )=17.374     E(CDIH)=27.528     E(NOE )=11.193     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1551.887        E(kin)=827.177       temperature=1031.610   |
 | Etotal =724.710    grad(E)=67.009     E(BOND)=271.080    E(ANGL)=312.582    |
 | E(IMPR)=85.551     E(VDW )=15.676     E(CDIH)=23.991     E(NOE )=15.829     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1535.423        E(kin)=833.022       temperature=1038.900   |
 | Etotal =702.401    grad(E)=63.053     E(BOND)=244.717    E(ANGL)=328.742    |
 | E(IMPR)=71.495     E(VDW )=15.087     E(CDIH)=23.129     E(NOE )=19.231     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1545.200        E(kin)=783.998       temperature=977.759    |
 | Etotal =761.202    grad(E)=68.368     E(BOND)=268.979    E(ANGL)=349.434    |
 | E(IMPR)=86.294     E(VDW )=15.266     E(CDIH)=20.791     E(NOE )=20.439     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1567.440        E(kin)=834.031       temperature=1040.157   |
 | Etotal =733.409    grad(E)=64.864     E(BOND)=223.694    E(ANGL)=363.454    |
 | E(IMPR)=85.261     E(VDW )=15.289     E(CDIH)=27.027     E(NOE )=18.684     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1558.952        E(kin)=787.296       temperature=981.872    |
 | Etotal =771.656    grad(E)=66.797     E(BOND)=275.755    E(ANGL)=346.028    |
 | E(IMPR)=96.984     E(VDW )=14.883     E(CDIH)=27.557     E(NOE )=10.449     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1554.404        E(kin)=820.867       temperature=1023.740   |
 | Etotal =733.537    grad(E)=65.162     E(BOND)=252.773    E(ANGL)=340.961    |
 | E(IMPR)=76.663     E(VDW )=16.386     E(CDIH)=27.303     E(NOE )=19.451     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1581.612        E(kin)=813.070       temperature=1014.016   |
 | Etotal =768.542    grad(E)=64.790     E(BOND)=249.613    E(ANGL)=349.840    |
 | E(IMPR)=98.004     E(VDW )=16.932     E(CDIH)=35.393     E(NOE )=18.760     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1574.842        E(kin)=787.043       temperature=981.557    |
 | Etotal =787.798    grad(E)=67.758     E(BOND)=268.470    E(ANGL)=369.718    |
 | E(IMPR)=75.710     E(VDW )=17.306     E(CDIH)=36.705     E(NOE )=19.889     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1581.337        E(kin)=797.105       temperature=994.105    |
 | Etotal =784.232    grad(E)=67.086     E(BOND)=272.339    E(ANGL)=351.218    |
 | E(IMPR)=78.791     E(VDW )=18.177     E(CDIH)=36.602     E(NOE )=27.106     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1573.233        E(kin)=832.960       temperature=1038.821   |
 | Etotal =740.274    grad(E)=66.442     E(BOND)=237.409    E(ANGL)=339.897    |
 | E(IMPR)=82.442     E(VDW )=15.788     E(CDIH)=41.817     E(NOE )=22.920     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1569.356        E(kin)=749.225       temperature=934.392    |
 | Etotal =820.131    grad(E)=65.711     E(BOND)=285.792    E(ANGL)=372.451    |
 | E(IMPR)=87.116     E(VDW )=13.763     E(CDIH)=44.488     E(NOE )=16.521     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1590.889        E(kin)=792.485       temperature=988.343    |
 | Etotal =798.404    grad(E)=68.250     E(BOND)=261.665    E(ANGL)=378.848    |
 | E(IMPR)=75.921     E(VDW )=13.822     E(CDIH)=50.406     E(NOE )=17.742     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1620.567        E(kin)=774.305       temperature=965.670    |
 | Etotal =846.262    grad(E)=70.773     E(BOND)=282.790    E(ANGL)=385.117    |
 | E(IMPR)=90.352     E(VDW )=14.997     E(CDIH)=54.945     E(NOE )=18.062     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1604.111        E(kin)=791.124       temperature=986.646    |
 | Etotal =812.986    grad(E)=67.548     E(BOND)=276.729    E(ANGL)=369.418    |
 | E(IMPR)=76.140     E(VDW )=16.226     E(CDIH)=55.997     E(NOE )=18.476     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1623.749        E(kin)=808.178       temperature=1007.915   |
 | Etotal =815.571    grad(E)=67.776     E(BOND)=290.754    E(ANGL)=362.385    |
 | E(IMPR)=76.969     E(VDW )=16.326     E(CDIH)=56.009     E(NOE )=13.128     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1621.213        E(kin)=798.531       temperature=995.884    |
 | Etotal =822.682    grad(E)=67.277     E(BOND)=269.390    E(ANGL)=363.606    |
 | E(IMPR)=107.426    E(VDW )=14.586     E(CDIH)=50.668     E(NOE )=17.006     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1589.253        E(kin)=776.465       temperature=968.364    |
 | Etotal =812.788    grad(E)=66.907     E(BOND)=264.053    E(ANGL)=369.960    |
 | E(IMPR)=85.904     E(VDW )=15.978     E(CDIH)=57.276     E(NOE )=19.616     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1623.560        E(kin)=806.712       temperature=1006.087   |
 | Etotal =816.848    grad(E)=67.826     E(BOND)=291.169    E(ANGL)=359.405    |
 | E(IMPR)=84.769     E(VDW )=16.915     E(CDIH)=52.036     E(NOE )=12.553     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1598.848        E(kin)=823.462       temperature=1026.977   |
 | Etotal =775.385    grad(E)=67.966     E(BOND)=257.390    E(ANGL)=363.148    |
 | E(IMPR)=66.486     E(VDW )=17.592     E(CDIH)=49.100     E(NOE )=21.670     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1622.265        E(kin)=776.852       temperature=968.847    |
 | Etotal =845.413    grad(E)=69.721     E(BOND)=320.340    E(ANGL)=347.855    |
 | E(IMPR)=85.007     E(VDW )=17.820     E(CDIH)=51.982     E(NOE )=22.408     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1611.642        E(kin)=760.230       temperature=948.117    |
 | Etotal =851.412    grad(E)=70.533     E(BOND)=260.425    E(ANGL)=423.342    |
 | E(IMPR)=88.359     E(VDW )=17.641     E(CDIH)=42.703     E(NOE )=18.942     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1630.967        E(kin)=807.871       temperature=1007.532   |
 | Etotal =823.097    grad(E)=67.346     E(BOND)=275.391    E(ANGL)=377.851    |
 | E(IMPR)=97.015     E(VDW )=17.521     E(CDIH)=36.210     E(NOE )=19.109     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1595.678        E(kin)=786.859       temperature=981.327    |
 | Etotal =808.819    grad(E)=67.243     E(BOND)=277.599    E(ANGL)=352.702    |
 | E(IMPR)=105.440    E(VDW )=17.325     E(CDIH)=32.330     E(NOE )=23.423     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1607.589        E(kin)=825.822       temperature=1029.920   |
 | Etotal =781.767    grad(E)=64.920     E(BOND)=275.355    E(ANGL)=361.116    |
 | E(IMPR)=73.126     E(VDW )=17.374     E(CDIH)=31.223     E(NOE )=23.572     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1593.663        E(kin)=785.402       temperature=979.510    |
 | Etotal =808.260    grad(E)=68.584     E(BOND)=281.922    E(ANGL)=361.950    |
 | E(IMPR)=81.185     E(VDW )=15.750     E(CDIH)=43.948     E(NOE )=23.505     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1582.763        E(kin)=807.612       temperature=1007.209   |
 | Etotal =775.152    grad(E)=63.218     E(BOND)=252.662    E(ANGL)=352.421    |
 | E(IMPR)=99.815     E(VDW )=17.392     E(CDIH)=35.676     E(NOE )=17.186     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1606.846        E(kin)=792.433       temperature=988.279    |
 | Etotal =814.413    grad(E)=67.634     E(BOND)=292.298    E(ANGL)=364.874    |
 | E(IMPR)=65.592     E(VDW )=16.925     E(CDIH)=57.967     E(NOE )=16.755     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1597.046        E(kin)=828.327       temperature=1033.044   |
 | Etotal =768.718    grad(E)=66.335     E(BOND)=266.245    E(ANGL)=349.241    |
 | E(IMPR)=69.589     E(VDW )=18.147     E(CDIH)=52.944     E(NOE )=12.552     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1622.286        E(kin)=789.552       temperature=984.686    |
 | Etotal =832.734    grad(E)=70.167     E(BOND)=277.648    E(ANGL)=392.736    |
 | E(IMPR)=76.325     E(VDW )=17.522     E(CDIH)=53.427     E(NOE )=15.076     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1586.438        E(kin)=801.257       temperature=999.283    |
 | Etotal =785.181    grad(E)=65.960     E(BOND)=223.753    E(ANGL)=384.659    |
 | E(IMPR)=86.891     E(VDW )=17.092     E(CDIH)=43.399     E(NOE )=29.387     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1594.608        E(kin)=805.225       temperature=1004.232   |
 | Etotal =789.383    grad(E)=67.418     E(BOND)=266.663    E(ANGL)=370.913    |
 | E(IMPR)=73.959     E(VDW )=17.975     E(CDIH)=43.153     E(NOE )=16.720     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1587.947        E(kin)=803.313       temperature=1001.847   |
 | Etotal =784.634    grad(E)=71.662     E(BOND)=316.215    E(ANGL)=337.382    |
 | E(IMPR)=50.163     E(VDW )=18.697     E(CDIH)=41.615     E(NOE )=20.561     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1581.091        E(kin)=811.073       temperature=1011.525   |
 | Etotal =770.018    grad(E)=66.255     E(BOND)=249.441    E(ANGL)=374.119    |
 | E(IMPR)=67.650     E(VDW )=18.020     E(CDIH)=39.717     E(NOE )=21.072     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1580.189        E(kin)=796.635       temperature=993.519    |
 | Etotal =783.554    grad(E)=67.251     E(BOND)=265.777    E(ANGL)=371.636    |
 | E(IMPR)=69.321     E(VDW )=18.545     E(CDIH)=41.011     E(NOE )=17.265     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1583.909        E(kin)=806.905       temperature=1006.327   |
 | Etotal =777.005    grad(E)=67.343     E(BOND)=281.546    E(ANGL)=348.725    |
 | E(IMPR)=65.063     E(VDW )=19.425     E(CDIH)=45.711     E(NOE )=16.535     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1561.772        E(kin)=785.626       temperature=979.789    |
 | Etotal =776.146    grad(E)=68.590     E(BOND)=287.449    E(ANGL)=330.888    |
 | E(IMPR)=64.456     E(VDW )=22.002     E(CDIH)=40.547     E(NOE )=30.804     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1580.934        E(kin)=809.394       temperature=1009.431   |
 | Etotal =771.540    grad(E)=67.138     E(BOND)=267.350    E(ANGL)=346.569    |
 | E(IMPR)=75.560     E(VDW )=23.089     E(CDIH)=30.063     E(NOE )=28.910     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1583.048        E(kin)=776.450       temperature=968.346    |
 | Etotal =806.598    grad(E)=67.176     E(BOND)=255.962    E(ANGL)=394.581    |
 | E(IMPR)=78.783     E(VDW )=23.509     E(CDIH)=30.893     E(NOE )=22.870     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1571.957        E(kin)=769.967       temperature=960.260    |
 | Etotal =801.990    grad(E)=69.505     E(BOND)=275.473    E(ANGL)=382.725    |
 | E(IMPR)=71.252     E(VDW )=25.436     E(CDIH)=29.533     E(NOE )=17.572     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1599.856        E(kin)=812.746       temperature=1013.612   |
 | Etotal =787.110    grad(E)=66.584     E(BOND)=312.086    E(ANGL)=330.225    |
 | E(IMPR)=66.451     E(VDW )=25.292     E(CDIH)=32.743     E(NOE )=20.314     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1552.610        E(kin)=797.156       temperature=994.169    |
 | Etotal =755.454    grad(E)=70.207     E(BOND)=272.369    E(ANGL)=349.527    |
 | E(IMPR)=70.979     E(VDW )=23.705     E(CDIH)=25.122     E(NOE )=13.752     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1592.238        E(kin)=773.539       temperature=964.715    |
 | Etotal =818.699    grad(E)=70.706     E(BOND)=300.085    E(ANGL)=379.549    |
 | E(IMPR)=66.392     E(VDW )=22.373     E(CDIH)=26.456     E(NOE )=23.843     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2818.603        E(kin)=810.519       temperature=1010.835   |
 | Etotal =2008.084   grad(E)=146.216    E(BOND)=250.948    E(ANGL)=915.136    |
 | E(IMPR)=756.552    E(VDW )=23.125     E(CDIH)=33.470     E(NOE )=28.853     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1814.411        E(kin)=822.890       temperature=1026.263   |
 | Etotal =991.521    grad(E)=103.779    E(BOND)=303.343    E(ANGL)=450.663    |
 | E(IMPR)=159.040    E(VDW )=23.907     E(CDIH)=31.518     E(NOE )=23.050     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1724.560        E(kin)=835.270       temperature=1041.702   |
 | Etotal =889.290    grad(E)=94.627     E(BOND)=264.433    E(ANGL)=407.579    |
 | E(IMPR)=139.881    E(VDW )=23.751     E(CDIH)=37.158     E(NOE )=16.488     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1717.072        E(kin)=772.492       temperature=963.409    |
 | Etotal =944.580    grad(E)=98.538     E(BOND)=313.568    E(ANGL)=415.174    |
 | E(IMPR)=137.519    E(VDW )=26.057     E(CDIH)=39.623     E(NOE )=12.638     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1724.385        E(kin)=827.833       temperature=1032.427   |
 | Etotal =896.552    grad(E)=96.756     E(BOND)=282.457    E(ANGL)=408.869    |
 | E(IMPR)=120.414    E(VDW )=26.705     E(CDIH)=38.080     E(NOE )=20.028     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1716.440        E(kin)=748.272       temperature=933.203    |
 | Etotal =968.168    grad(E)=100.817    E(BOND)=313.368    E(ANGL)=432.897    |
 | E(IMPR)=141.922    E(VDW )=26.966     E(CDIH)=38.437     E(NOE )=14.578     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1707.232        E(kin)=770.050       temperature=960.364    |
 | Etotal =937.182    grad(E)=98.470     E(BOND)=336.201    E(ANGL)=404.489    |
 | E(IMPR)=118.800    E(VDW )=26.411     E(CDIH)=30.042     E(NOE )=21.239     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1730.493        E(kin)=816.222       temperature=1017.947   |
 | Etotal =914.270    grad(E)=100.977    E(BOND)=291.661    E(ANGL)=414.956    |
 | E(IMPR)=125.985    E(VDW )=27.500     E(CDIH)=37.002     E(NOE )=17.166     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1737.236        E(kin)=856.500       temperature=1068.180   |
 | Etotal =880.736    grad(E)=97.671     E(BOND)=263.454    E(ANGL)=390.958    |
 | E(IMPR)=141.008    E(VDW )=27.812     E(CDIH)=40.054     E(NOE )=17.450     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1721.388        E(kin)=823.446       temperature=1026.957   |
 | Etotal =897.942    grad(E)=101.973    E(BOND)=303.380    E(ANGL)=399.122    |
 | E(IMPR)=114.142    E(VDW )=27.165     E(CDIH)=36.913     E(NOE )=17.220     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1728.920        E(kin)=803.007       temperature=1001.466   |
 | Etotal =925.913    grad(E)=99.908     E(BOND)=269.623    E(ANGL)=423.732    |
 | E(IMPR)=146.137    E(VDW )=27.442     E(CDIH)=40.649     E(NOE )=18.331     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1733.455        E(kin)=797.668       temperature=994.808    |
 | Etotal =935.787    grad(E)=100.809    E(BOND)=300.144    E(ANGL)=406.577    |
 | E(IMPR)=142.966    E(VDW )=28.426     E(CDIH)=36.579     E(NOE )=21.094     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1725.003        E(kin)=794.899       temperature=991.354    |
 | Etotal =930.104    grad(E)=98.741     E(BOND)=302.184    E(ANGL)=434.206    |
 | E(IMPR)=129.563    E(VDW )=27.352     E(CDIH)=24.326     E(NOE )=12.474     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1704.701        E(kin)=786.814       temperature=981.270    |
 | Etotal =917.888    grad(E)=92.473     E(BOND)=284.369    E(ANGL)=433.813    |
 | E(IMPR)=125.777    E(VDW )=27.603     E(CDIH)=24.633     E(NOE )=21.692     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1697.590        E(kin)=791.090       temperature=986.604    |
 | Etotal =906.500    grad(E)=99.720     E(BOND)=280.654    E(ANGL)=429.810    |
 | E(IMPR)=119.800    E(VDW )=26.994     E(CDIH)=29.619     E(NOE )=19.623     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1709.885        E(kin)=790.645       temperature=986.049    |
 | Etotal =919.240    grad(E)=96.214     E(BOND)=290.275    E(ANGL)=416.472    |
 | E(IMPR)=120.772    E(VDW )=26.759     E(CDIH)=42.516     E(NOE )=22.445     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1733.597        E(kin)=803.385       temperature=1001.937   |
 | Etotal =930.213    grad(E)=98.999     E(BOND)=312.686    E(ANGL)=388.792    |
 | E(IMPR)=123.825    E(VDW )=26.449     E(CDIH)=44.340     E(NOE )=34.121     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1728.166        E(kin)=755.391       temperature=942.081    |
 | Etotal =972.776    grad(E)=99.578     E(BOND)=290.415    E(ANGL)=470.916    |
 | E(IMPR)=131.201    E(VDW )=26.899     E(CDIH)=30.864     E(NOE )=22.480     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1737.480        E(kin)=822.827       temperature=1026.184   |
 | Etotal =914.653    grad(E)=95.009     E(BOND)=304.552    E(ANGL)=407.162    |
 | E(IMPR)=125.969    E(VDW )=26.360     E(CDIH)=34.709     E(NOE )=15.901     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1726.321        E(kin)=885.383       temperature=1104.201   |
 | Etotal =840.939    grad(E)=90.693     E(BOND)=296.439    E(ANGL)=357.195    |
 | E(IMPR)=92.834     E(VDW )=26.424     E(CDIH)=40.080     E(NOE )=27.967     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1718.109        E(kin)=824.545       temperature=1028.327   |
 | Etotal =893.565    grad(E)=92.731     E(BOND)=290.035    E(ANGL)=405.834    |
 | E(IMPR)=113.160    E(VDW )=25.364     E(CDIH)=44.808     E(NOE )=14.363     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1731.818        E(kin)=814.703       temperature=1016.052   |
 | Etotal =917.116    grad(E)=96.002     E(BOND)=293.922    E(ANGL)=420.332    |
 | E(IMPR)=113.711    E(VDW )=24.552     E(CDIH)=40.986     E(NOE )=23.612     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1737.726        E(kin)=819.072       temperature=1021.502   |
 | Etotal =918.653    grad(E)=96.956     E(BOND)=251.362    E(ANGL)=436.924    |
 | E(IMPR)=133.696    E(VDW )=22.058     E(CDIH)=49.115     E(NOE )=25.499     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1750.640        E(kin)=759.242       temperature=946.884    |
 | Etotal =991.398    grad(E)=98.375     E(BOND)=313.281    E(ANGL)=451.426    |
 | E(IMPR)=129.197    E(VDW )=20.726     E(CDIH)=48.555     E(NOE )=28.212     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1728.308        E(kin)=820.810       temperature=1023.669   |
 | Etotal =907.498    grad(E)=94.793     E(BOND)=272.949    E(ANGL)=418.282    |
 | E(IMPR)=118.330    E(VDW )=20.818     E(CDIH)=54.072     E(NOE )=23.047     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1736.699        E(kin)=850.756       temperature=1061.015   |
 | Etotal =885.943    grad(E)=93.468     E(BOND)=278.013    E(ANGL)=386.698    |
 | E(IMPR)=131.026    E(VDW )=19.934     E(CDIH)=51.398     E(NOE )=18.874     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1725.852        E(kin)=780.299       temperature=973.146    |
 | Etotal =945.553    grad(E)=97.221     E(BOND)=272.913    E(ANGL)=451.952    |
 | E(IMPR)=132.428    E(VDW )=20.297     E(CDIH)=50.248     E(NOE )=17.715     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1718.491        E(kin)=762.188       temperature=950.558    |
 | Etotal =956.303    grad(E)=101.053    E(BOND)=329.041    E(ANGL)=423.198    |
 | E(IMPR)=124.834    E(VDW )=19.087     E(CDIH)=48.206     E(NOE )=11.937     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1726.737        E(kin)=808.415       temperature=1008.210   |
 | Etotal =918.322    grad(E)=101.509    E(BOND)=280.475    E(ANGL)=451.149    |
 | E(IMPR)=117.447    E(VDW )=19.665     E(CDIH)=42.378     E(NOE )=7.208      |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1731.601        E(kin)=866.029       temperature=1080.063   |
 | Etotal =865.572    grad(E)=98.199     E(BOND)=278.471    E(ANGL)=402.590    |
 | E(IMPR)=102.997    E(VDW )=20.204     E(CDIH)=39.025     E(NOE )=22.286     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1727.618        E(kin)=805.923       temperature=1005.103   |
 | Etotal =921.695    grad(E)=98.085     E(BOND)=310.285    E(ANGL)=422.334    |
 | E(IMPR)=110.000    E(VDW )=22.154     E(CDIH)=33.165     E(NOE )=23.756     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1728.511        E(kin)=850.995       temperature=1061.313   |
 | Etotal =877.516    grad(E)=95.572     E(BOND)=281.146    E(ANGL)=405.694    |
 | E(IMPR)=113.370    E(VDW )=22.255     E(CDIH)=39.017     E(NOE )=16.035     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1736.961        E(kin)=802.220       temperature=1000.485   |
 | Etotal =934.741    grad(E)=97.765     E(BOND)=326.763    E(ANGL)=419.068    |
 | E(IMPR)=116.317    E(VDW )=20.605     E(CDIH)=36.694     E(NOE )=15.294     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1710.004        E(kin)=873.069       temperature=1088.844   |
 | Etotal =836.935    grad(E)=94.167     E(BOND)=273.733    E(ANGL)=402.133    |
 | E(IMPR)=90.594     E(VDW )=18.695     E(CDIH)=35.055     E(NOE )=16.724     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1688.964        E(kin)=788.016       temperature=982.769    |
 | Etotal =900.949    grad(E)=95.597     E(BOND)=252.718    E(ANGL)=473.426    |
 | E(IMPR)=106.738    E(VDW )=18.015     E(CDIH)=34.880     E(NOE )=15.173     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1716.397        E(kin)=806.769       temperature=1006.157   |
 | Etotal =909.629    grad(E)=98.136     E(BOND)=302.430    E(ANGL)=389.414    |
 | E(IMPR)=147.714    E(VDW )=17.177     E(CDIH)=35.530     E(NOE )=17.364     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1718.098        E(kin)=752.269       temperature=938.189    |
 | Etotal =965.829    grad(E)=101.160    E(BOND)=357.120    E(ANGL)=429.415    |
 | E(IMPR)=97.212     E(VDW )=17.269     E(CDIH)=36.304     E(NOE )=28.510     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1700.723        E(kin)=843.454       temperature=1051.909   |
 | Etotal =857.269    grad(E)=91.472     E(BOND)=253.842    E(ANGL)=415.519    |
 | E(IMPR)=109.325    E(VDW )=18.384     E(CDIH)=33.571     E(NOE )=26.628     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1707.560        E(kin)=797.395       temperature=994.467    |
 | Etotal =910.165    grad(E)=98.283     E(BOND)=314.724    E(ANGL)=422.731    |
 | E(IMPR)=94.504     E(VDW )=20.044     E(CDIH)=32.385     E(NOE )=25.777     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1714.582        E(kin)=800.322       temperature=998.117    |
 | Etotal =914.260    grad(E)=97.508     E(BOND)=317.453    E(ANGL)=421.711    |
 | E(IMPR)=86.691     E(VDW )=21.684     E(CDIH)=32.638     E(NOE )=34.083     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1694.657        E(kin)=822.821       temperature=1026.177   |
 | Etotal =871.836    grad(E)=93.930     E(BOND)=256.864    E(ANGL)=430.030    |
 | E(IMPR)=110.136    E(VDW )=23.374     E(CDIH)=29.952     E(NOE )=21.480     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1707.063        E(kin)=821.320       temperature=1024.304   |
 | Etotal =885.744    grad(E)=90.494     E(BOND)=302.573    E(ANGL)=398.875    |
 | E(IMPR)=99.383     E(VDW )=23.708     E(CDIH)=39.323     E(NOE )=21.883     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1695.442        E(kin)=821.437       temperature=1024.451   |
 | Etotal =874.005    grad(E)=98.076     E(BOND)=258.439    E(ANGL)=397.876    |
 | E(IMPR)=134.837    E(VDW )=24.738     E(CDIH)=36.895     E(NOE )=21.221     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1685.194        E(kin)=855.234       temperature=1066.601   |
 | Etotal =829.959    grad(E)=90.645     E(BOND)=264.076    E(ANGL)=366.027    |
 | E(IMPR)=118.906    E(VDW )=23.257     E(CDIH)=42.330     E(NOE )=15.364     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1723.588        E(kin)=815.051       temperature=1016.486   |
 | Etotal =908.537    grad(E)=101.425    E(BOND)=271.097    E(ANGL)=434.362    |
 | E(IMPR)=117.327    E(VDW )=23.832     E(CDIH)=44.460     E(NOE )=17.459     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1704.607        E(kin)=817.257       temperature=1019.237   |
 | Etotal =887.350    grad(E)=103.232    E(BOND)=287.333    E(ANGL)=430.413    |
 | E(IMPR)=99.018     E(VDW )=24.981     E(CDIH)=34.307     E(NOE )=11.299     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1717.618        E(kin)=798.190       temperature=995.458    |
 | Etotal =919.428    grad(E)=101.822    E(BOND)=310.106    E(ANGL)=403.953    |
 | E(IMPR)=124.414    E(VDW )=24.853     E(CDIH)=35.177     E(NOE )=20.925     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1712.638        E(kin)=794.252       temperature=990.547    |
 | Etotal =918.386    grad(E)=103.709    E(BOND)=309.273    E(ANGL)=396.564    |
 | E(IMPR)=129.223    E(VDW )=25.627     E(CDIH)=39.966     E(NOE )=17.733     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1716.888        E(kin)=820.604       temperature=1023.411   |
 | Etotal =896.284    grad(E)=98.507     E(BOND)=291.316    E(ANGL)=385.884    |
 | E(IMPR)=125.740    E(VDW )=27.829     E(CDIH)=41.498     E(NOE )=24.019     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1721.281        E(kin)=736.382       temperature=918.375    |
 | Etotal =984.899    grad(E)=105.827    E(BOND)=349.452    E(ANGL)=425.284    |
 | E(IMPR)=123.840    E(VDW )=27.471     E(CDIH)=35.014     E(NOE )=23.837     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1711.817        E(kin)=796.588       temperature=993.460    |
 | Etotal =915.230    grad(E)=97.248     E(BOND)=291.237    E(ANGL)=441.178    |
 | E(IMPR)=101.477    E(VDW )=27.258     E(CDIH)=36.395     E(NOE )=17.685     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1711.270        E(kin)=825.001       temperature=1028.896   |
 | Etotal =886.269    grad(E)=96.641     E(BOND)=279.635    E(ANGL)=402.321    |
 | E(IMPR)=124.913    E(VDW )=26.847     E(CDIH)=34.007     E(NOE )=18.546     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1749.884        E(kin)=793.552       temperature=989.675    |
 | Etotal =956.332    grad(E)=103.333    E(BOND)=320.735    E(ANGL)=410.100    |
 | E(IMPR)=137.192    E(VDW )=25.957     E(CDIH)=35.571     E(NOE )=26.777     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1705.056        E(kin)=814.010       temperature=1015.188   |
 | Etotal =891.046    grad(E)=97.301     E(BOND)=272.949    E(ANGL)=427.073    |
 | E(IMPR)=114.962    E(VDW )=25.876     E(CDIH)=38.690     E(NOE )=11.496     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1719.387        E(kin)=801.633       temperature=999.752    |
 | Etotal =917.754    grad(E)=102.723    E(BOND)=280.750    E(ANGL)=437.277    |
 | E(IMPR)=115.326    E(VDW )=26.032     E(CDIH)=41.957     E(NOE )=16.413     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1746.036        E(kin)=775.594       temperature=967.278    |
 | Etotal =970.442    grad(E)=105.966    E(BOND)=292.067    E(ANGL)=460.143    |
 | E(IMPR)=140.676    E(VDW )=24.606     E(CDIH)=38.097     E(NOE )=14.854     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1695.903        E(kin)=820.803       temperature=1023.660   |
 | Etotal =875.100    grad(E)=100.654    E(BOND)=270.984    E(ANGL)=403.577    |
 | E(IMPR)=123.146    E(VDW )=22.461     E(CDIH)=36.115     E(NOE )=18.818     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1693.592        E(kin)=801.953       temperature=1000.151   |
 | Etotal =891.640    grad(E)=98.142     E(BOND)=266.581    E(ANGL)=429.149    |
 | E(IMPR)=112.974    E(VDW )=22.053     E(CDIH)=33.254     E(NOE )=27.628     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1716.200        E(kin)=797.319       temperature=994.372    |
 | Etotal =918.881    grad(E)=106.402    E(BOND)=303.441    E(ANGL)=426.393    |
 | E(IMPR)=113.786    E(VDW )=21.099     E(CDIH)=30.256     E(NOE )=23.906     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1688.812        E(kin)=767.303       temperature=956.938    |
 | Etotal =921.509    grad(E)=99.289     E(BOND)=334.117    E(ANGL)=389.214    |
 | E(IMPR)=127.214    E(VDW )=20.723     E(CDIH)=33.399     E(NOE )=16.842     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1695.575        E(kin)=805.096       temperature=1004.071   |
 | Etotal =890.479    grad(E)=96.822     E(BOND)=304.210    E(ANGL)=397.932    |
 | E(IMPR)=110.588    E(VDW )=18.812     E(CDIH)=38.102     E(NOE )=20.836     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1698.595        E(kin)=810.082       temperature=1010.289   |
 | Etotal =888.514    grad(E)=100.384    E(BOND)=269.522    E(ANGL)=449.694    |
 | E(IMPR)=92.128     E(VDW )=17.277     E(CDIH)=34.768     E(NOE )=25.124     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1686.757        E(kin)=861.093       temperature=1073.907   |
 | Etotal =825.665    grad(E)=94.107     E(BOND)=267.826    E(ANGL)=392.504    |
 | E(IMPR)=95.375     E(VDW )=17.922     E(CDIH)=32.269     E(NOE )=19.769     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1706.855        E(kin)=794.522       temperature=990.884    |
 | Etotal =912.333    grad(E)=98.118     E(BOND)=279.461    E(ANGL)=426.923    |
 | E(IMPR)=126.341    E(VDW )=17.424     E(CDIH)=34.886     E(NOE )=27.298     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1689.855        E(kin)=850.188       temperature=1060.307   |
 | Etotal =839.667    grad(E)=97.493     E(BOND)=279.668    E(ANGL)=374.470    |
 | E(IMPR)=117.110    E(VDW )=17.163     E(CDIH)=39.128     E(NOE )=12.128     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1713.699        E(kin)=769.362       temperature=959.506    |
 | Etotal =944.337    grad(E)=101.965    E(BOND)=326.373    E(ANGL)=423.481    |
 | E(IMPR)=112.540    E(VDW )=15.189     E(CDIH)=44.066     E(NOE )=22.688     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1672.402        E(kin)=822.193       temperature=1025.394   |
 | Etotal =850.209    grad(E)=94.100     E(BOND)=260.151    E(ANGL)=419.846    |
 | E(IMPR)=104.158    E(VDW )=15.996     E(CDIH)=29.342     E(NOE )=20.716     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1687.049        E(kin)=790.410       temperature=985.755    |
 | Etotal =896.639    grad(E)=99.584     E(BOND)=298.288    E(ANGL)=426.486    |
 | E(IMPR)=105.802    E(VDW )=14.856     E(CDIH)=32.165     E(NOE )=19.041     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1664.367        E(kin)=827.282       temperature=1031.740   |
 | Etotal =837.085    grad(E)=95.835     E(BOND)=304.952    E(ANGL)=358.494    |
 | E(IMPR)=104.771    E(VDW )=14.823     E(CDIH)=32.498     E(NOE )=21.546     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1677.458        E(kin)=790.076       temperature=985.339    |
 | Etotal =887.382    grad(E)=97.617     E(BOND)=285.200    E(ANGL)=417.792    |
 | E(IMPR)=106.612    E(VDW )=14.858     E(CDIH)=41.304     E(NOE )=21.614     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1691.785        E(kin)=803.628       temperature=1002.241   |
 | Etotal =888.157    grad(E)=98.714     E(BOND)=297.626    E(ANGL)=411.565    |
 | E(IMPR)=106.563    E(VDW )=15.773     E(CDIH)=38.627     E(NOE )=18.004     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1688.508        E(kin)=843.330       temperature=1051.755   |
 | Etotal =845.178    grad(E)=95.567     E(BOND)=290.646    E(ANGL)=364.077    |
 | E(IMPR)=124.754    E(VDW )=14.645     E(CDIH)=29.838     E(NOE )=21.218     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1671.744        E(kin)=793.723       temperature=989.887    |
 | Etotal =878.021    grad(E)=94.807     E(BOND)=282.284    E(ANGL)=434.037    |
 | E(IMPR)=89.077     E(VDW )=13.647     E(CDIH)=36.608     E(NOE )=22.368     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1678.308        E(kin)=805.452       temperature=1004.515   |
 | Etotal =872.856    grad(E)=98.660     E(BOND)=309.562    E(ANGL)=410.155    |
 | E(IMPR)=98.937     E(VDW )=12.612     E(CDIH)=30.222     E(NOE )=11.369     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1670.603        E(kin)=785.865       temperature=980.087    |
 | Etotal =884.739    grad(E)=98.750     E(BOND)=328.597    E(ANGL)=401.010    |
 | E(IMPR)=93.233     E(VDW )=13.298     E(CDIH)=35.425     E(NOE )=13.175     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1687.826        E(kin)=763.762       temperature=952.522    |
 | Etotal =924.064    grad(E)=97.987     E(BOND)=340.026    E(ANGL)=400.884    |
 | E(IMPR)=102.831    E(VDW )=12.384     E(CDIH)=44.371     E(NOE )=23.568     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1700.044        E(kin)=754.587       temperature=941.079    |
 | Etotal =945.457    grad(E)=101.272    E(BOND)=330.614    E(ANGL)=445.940    |
 | E(IMPR)=92.873     E(VDW )=13.739     E(CDIH)=40.442     E(NOE )=21.849     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1666.338        E(kin)=845.538       temperature=1054.508   |
 | Etotal =820.800    grad(E)=90.230     E(BOND)=296.835    E(ANGL)=366.581    |
 | E(IMPR)=87.345     E(VDW )=12.402     E(CDIH)=35.724     E(NOE )=21.913     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1690.852        E(kin)=826.688       temperature=1030.999   |
 | Etotal =864.164    grad(E)=98.591     E(BOND)=315.534    E(ANGL)=382.714    |
 | E(IMPR)=95.820     E(VDW )=12.554     E(CDIH)=35.911     E(NOE )=21.632     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1682.257        E(kin)=807.346       temperature=1006.878   |
 | Etotal =874.911    grad(E)=91.922     E(BOND)=273.855    E(ANGL)=414.349    |
 | E(IMPR)=119.110    E(VDW )=12.867     E(CDIH)=30.151     E(NOE )=24.578     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1662.878        E(kin)=775.871       temperature=967.624    |
 | Etotal =887.006    grad(E)=97.213     E(BOND)=295.516    E(ANGL)=433.058    |
 | E(IMPR)=98.576     E(VDW )=13.017     E(CDIH)=29.347     E(NOE )=17.492     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1690.538        E(kin)=789.131       temperature=984.161    |
 | Etotal =901.407    grad(E)=100.956    E(BOND)=287.435    E(ANGL)=439.269    |
 | E(IMPR)=114.189    E(VDW )=14.538     E(CDIH)=35.341     E(NOE )=10.636     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1700.676        E(kin)=800.864       temperature=998.793    |
 | Etotal =899.813    grad(E)=103.495    E(BOND)=311.205    E(ANGL)=410.728    |
 | E(IMPR)=113.239    E(VDW )=14.663     E(CDIH)=40.093     E(NOE )=9.886      |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1665.111        E(kin)=833.214       temperature=1039.138   |
 | Etotal =831.897    grad(E)=93.048     E(BOND)=289.945    E(ANGL)=379.054    |
 | E(IMPR)=96.138     E(VDW )=13.747     E(CDIH)=33.378     E(NOE )=19.634     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1681.358        E(kin)=812.088       temperature=1012.791   |
 | Etotal =869.269    grad(E)=97.638     E(BOND)=276.112    E(ANGL)=417.274    |
 | E(IMPR)=107.314    E(VDW )=12.843     E(CDIH)=35.151     E(NOE )=20.576     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1696.463        E(kin)=791.459       temperature=987.064    |
 | Etotal =905.004    grad(E)=103.048    E(BOND)=298.260    E(ANGL)=438.458    |
 | E(IMPR)=107.399    E(VDW )=13.617     E(CDIH)=36.108     E(NOE )=11.162     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1674.296        E(kin)=780.744       temperature=973.701    |
 | Etotal =893.552    grad(E)=97.072     E(BOND)=285.243    E(ANGL)=431.957    |
 | E(IMPR)=117.356    E(VDW )=14.063     E(CDIH)=33.651     E(NOE )=11.283     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1692.800        E(kin)=785.121       temperature=979.159    |
 | Etotal =907.679    grad(E)=98.634     E(BOND)=316.756    E(ANGL)=405.158    |
 | E(IMPR)=120.780    E(VDW )=14.504     E(CDIH)=33.508     E(NOE )=16.972     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1692.349        E(kin)=819.669       temperature=1022.246   |
 | Etotal =872.680    grad(E)=95.919     E(BOND)=310.327    E(ANGL)=394.872    |
 | E(IMPR)=94.544     E(VDW )=15.916     E(CDIH)=37.926     E(NOE )=19.094     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1697.723        E(kin)=782.605       temperature=976.022    |
 | Etotal =915.118    grad(E)=97.031     E(BOND)=301.558    E(ANGL)=417.896    |
 | E(IMPR)=122.537    E(VDW )=16.776     E(CDIH)=39.186     E(NOE )=17.165     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1702.503        E(kin)=837.807       temperature=1044.867   |
 | Etotal =864.696    grad(E)=94.184     E(BOND)=277.401    E(ANGL)=416.106    |
 | E(IMPR)=104.264    E(VDW )=15.815     E(CDIH)=39.055     E(NOE )=12.056     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1694.056        E(kin)=816.377       temperature=1018.141   |
 | Etotal =877.678    grad(E)=95.775     E(BOND)=289.114    E(ANGL)=404.009    |
 | E(IMPR)=111.763    E(VDW )=16.138     E(CDIH)=38.555     E(NOE )=18.100     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1696.943        E(kin)=812.497       temperature=1013.302   |
 | Etotal =884.446    grad(E)=96.692     E(BOND)=304.415    E(ANGL)=375.877    |
 | E(IMPR)=128.174    E(VDW )=15.582     E(CDIH)=43.153     E(NOE )=17.245     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1692.095        E(kin)=811.823       temperature=1012.460   |
 | Etotal =880.272    grad(E)=99.258     E(BOND)=281.647    E(ANGL)=445.391    |
 | E(IMPR)=99.161     E(VDW )=14.784     E(CDIH)=29.152     E(NOE )=10.138     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1660.542        E(kin)=805.622       temperature=1004.727   |
 | Etotal =854.920    grad(E)=93.834     E(BOND)=289.200    E(ANGL)=386.182    |
 | E(IMPR)=117.929    E(VDW )=15.107     E(CDIH)=30.021     E(NOE )=16.481     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1683.942        E(kin)=820.657       temperature=1023.478   |
 | Etotal =863.285    grad(E)=96.478     E(BOND)=315.341    E(ANGL)=400.989    |
 | E(IMPR)=95.013     E(VDW )=14.388     E(CDIH)=21.983     E(NOE )=15.571     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1684.456        E(kin)=824.155       temperature=1027.840   |
 | Etotal =860.302    grad(E)=97.213     E(BOND)=280.097    E(ANGL)=407.763    |
 | E(IMPR)=107.124    E(VDW )=13.765     E(CDIH)=25.835     E(NOE )=25.717     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1686.535        E(kin)=778.704       temperature=971.157    |
 | Etotal =907.831    grad(E)=94.466     E(BOND)=318.254    E(ANGL)=423.601    |
 | E(IMPR)=99.980     E(VDW )=12.853     E(CDIH)=29.946     E(NOE )=23.196     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1695.691        E(kin)=812.624       temperature=1013.459   |
 | Etotal =883.068    grad(E)=96.341     E(BOND)=287.361    E(ANGL)=450.514    |
 | E(IMPR)=79.205     E(VDW )=13.172     E(CDIH)=30.678     E(NOE )=22.139     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1699.604        E(kin)=808.778       temperature=1008.663   |
 | Etotal =890.826    grad(E)=97.832     E(BOND)=318.945    E(ANGL)=388.865    |
 | E(IMPR)=109.581    E(VDW )=13.552     E(CDIH)=29.683     E(NOE )=30.201     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1694.998        E(kin)=857.305       temperature=1069.183   |
 | Etotal =837.693    grad(E)=94.597     E(BOND)=270.976    E(ANGL)=397.080    |
 | E(IMPR)=105.313    E(VDW )=13.754     E(CDIH)=32.226     E(NOE )=18.345     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1679.017        E(kin)=751.773       temperature=937.569    |
 | Etotal =927.244    grad(E)=96.577     E(BOND)=326.254    E(ANGL)=429.408    |
 | E(IMPR)=111.608    E(VDW )=14.244     E(CDIH)=29.261     E(NOE )=16.469     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1672.183        E(kin)=805.244       temperature=1004.255   |
 | Etotal =866.939    grad(E)=95.549     E(BOND)=309.878    E(ANGL)=386.233    |
 | E(IMPR)=98.622     E(VDW )=13.849     E(CDIH)=31.620     E(NOE )=26.739     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1681.920        E(kin)=832.220       temperature=1037.899   |
 | Etotal =849.699    grad(E)=96.174     E(BOND)=256.872    E(ANGL)=427.824    |
 | E(IMPR)=98.932     E(VDW )=13.350     E(CDIH)=30.223     E(NOE )=22.499     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1696.217        E(kin)=772.488       temperature=963.405    |
 | Etotal =923.729    grad(E)=97.704     E(BOND)=289.545    E(ANGL)=453.354    |
 | E(IMPR)=113.258    E(VDW )=13.729     E(CDIH)=30.743     E(NOE )=23.098     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1672.399        E(kin)=765.016       temperature=954.085    |
 | Etotal =907.384    grad(E)=98.574     E(BOND)=262.167    E(ANGL)=454.979    |
 | E(IMPR)=121.089    E(VDW )=14.946     E(CDIH)=37.528     E(NOE )=16.675     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1684.944        E(kin)=836.447       temperature=1043.171   |
 | Etotal =848.497    grad(E)=93.643     E(BOND)=301.179    E(ANGL)=398.873    |
 | E(IMPR)=84.715     E(VDW )=14.786     E(CDIH)=36.093     E(NOE )=12.851     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1671.284        E(kin)=810.327       temperature=1010.595   |
 | Etotal =860.957    grad(E)=94.612     E(BOND)=298.541    E(ANGL)=378.310    |
 | E(IMPR)=110.728    E(VDW )=14.513     E(CDIH)=27.817     E(NOE )=31.047     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1673.380        E(kin)=799.867       temperature=997.550    |
 | Etotal =873.512    grad(E)=98.372     E(BOND)=290.944    E(ANGL)=425.663    |
 | E(IMPR)=95.179     E(VDW )=14.152     E(CDIH)=28.354     E(NOE )=19.220     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1686.434        E(kin)=807.580       temperature=1007.169   |
 | Etotal =878.854    grad(E)=97.255     E(BOND)=288.838    E(ANGL)=404.918    |
 | E(IMPR)=117.900    E(VDW )=14.804     E(CDIH)=33.479     E(NOE )=18.915     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1683.888        E(kin)=789.734       temperature=984.913    |
 | Etotal =894.154    grad(E)=98.088     E(BOND)=297.266    E(ANGL)=437.346    |
 | E(IMPR)=88.095     E(VDW )=15.311     E(CDIH)=32.718     E(NOE )=23.416     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1688.459        E(kin)=818.851       temperature=1021.226   |
 | Etotal =869.608    grad(E)=98.657     E(BOND)=299.541    E(ANGL)=395.885    |
 | E(IMPR)=98.477     E(VDW )=16.351     E(CDIH)=36.328     E(NOE )=23.026     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1694.985        E(kin)=793.070       temperature=989.073    |
 | Etotal =901.916    grad(E)=100.025    E(BOND)=303.536    E(ANGL)=411.231    |
 | E(IMPR)=118.895    E(VDW )=17.834     E(CDIH)=39.675     E(NOE )=10.745     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1707.345        E(kin)=779.944       temperature=972.703    |
 | Etotal =927.400    grad(E)=102.116    E(BOND)=283.174    E(ANGL)=461.816    |
 | E(IMPR)=100.649    E(VDW )=18.287     E(CDIH)=48.767     E(NOE )=14.707     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1702.412        E(kin)=826.367       temperature=1030.599   |
 | Etotal =876.045    grad(E)=96.210     E(BOND)=307.770    E(ANGL)=414.899    |
 | E(IMPR)=86.229     E(VDW )=19.323     E(CDIH)=29.632     E(NOE )=18.192     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1694.360        E(kin)=789.181       temperature=984.223    |
 | Etotal =905.179    grad(E)=96.821     E(BOND)=304.229    E(ANGL)=408.633    |
 | E(IMPR)=131.341    E(VDW )=18.960     E(CDIH)=23.864     E(NOE )=18.151     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1696.832        E(kin)=840.216       temperature=1047.870   |
 | Etotal =856.617    grad(E)=97.100     E(BOND)=325.580    E(ANGL)=360.709    |
 | E(IMPR)=101.132    E(VDW )=19.532     E(CDIH)=32.282     E(NOE )=17.381     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1684.562        E(kin)=803.020       temperature=1001.482   |
 | Etotal =881.542    grad(E)=97.645     E(BOND)=301.563    E(ANGL)=417.847    |
 | E(IMPR)=92.808     E(VDW )=18.801     E(CDIH)=33.562     E(NOE )=16.961     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1698.728        E(kin)=734.188       temperature=915.639    |
 | Etotal =964.540    grad(E)=103.082    E(BOND)=343.470    E(ANGL)=438.616    |
 | E(IMPR)=116.309    E(VDW )=18.079     E(CDIH)=36.286     E(NOE )=11.780     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1706.755        E(kin)=790.905       temperature=986.373    |
 | Etotal =915.850    grad(E)=101.239    E(BOND)=275.003    E(ANGL)=446.245    |
 | E(IMPR)=122.612    E(VDW )=17.463     E(CDIH)=33.103     E(NOE )=21.425     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1701.246        E(kin)=809.384       temperature=1009.418   |
 | Etotal =891.863    grad(E)=96.974     E(BOND)=290.731    E(ANGL)=440.523    |
 | E(IMPR)=87.298     E(VDW )=17.251     E(CDIH)=32.236     E(NOE )=23.824     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1710.446        E(kin)=789.551       temperature=984.685    |
 | Etotal =920.895    grad(E)=101.442    E(BOND)=332.975    E(ANGL)=407.064    |
 | E(IMPR)=104.139    E(VDW )=16.219     E(CDIH)=31.988     E(NOE )=28.510     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1686.627        E(kin)=757.005       temperature=944.095    |
 | Etotal =929.621    grad(E)=98.380     E(BOND)=286.515    E(ANGL)=478.298    |
 | E(IMPR)=100.892    E(VDW )=15.837     E(CDIH)=35.345     E(NOE )=12.734     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1697.871        E(kin)=830.694       temperature=1035.996   |
 | Etotal =867.177    grad(E)=98.139     E(BOND)=269.093    E(ANGL)=420.203    |
 | E(IMPR)=118.739    E(VDW )=14.891     E(CDIH)=32.247     E(NOE )=12.005     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1688.433        E(kin)=817.767       temperature=1019.874   |
 | Etotal =870.666    grad(E)=99.565     E(BOND)=272.266    E(ANGL)=425.493    |
 | E(IMPR)=113.676    E(VDW )=15.847     E(CDIH)=26.927     E(NOE )=16.458     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1684.724        E(kin)=778.039       temperature=970.327    |
 | Etotal =906.685    grad(E)=102.213    E(BOND)=288.952    E(ANGL)=424.146    |
 | E(IMPR)=119.367    E(VDW )=17.445     E(CDIH)=26.067     E(NOE )=30.708     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1700.752        E(kin)=773.574       temperature=964.759    |
 | Etotal =927.178    grad(E)=103.987    E(BOND)=315.133    E(ANGL)=406.804    |
 | E(IMPR)=127.448    E(VDW )=16.568     E(CDIH)=30.836     E(NOE )=30.389     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1713.136        E(kin)=739.447       temperature=922.198    |
 | Etotal =973.689    grad(E)=102.467    E(BOND)=327.948    E(ANGL)=465.419    |
 | E(IMPR)=114.491    E(VDW )=15.350     E(CDIH)=32.733     E(NOE )=17.749     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1707.599        E(kin)=816.957       temperature=1018.864   |
 | Etotal =890.641    grad(E)=98.976     E(BOND)=328.993    E(ANGL)=400.713    |
 | E(IMPR)=87.362     E(VDW )=15.522     E(CDIH)=38.732     E(NOE )=19.318     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1685.633        E(kin)=794.453       temperature=990.798    |
 | Etotal =891.179    grad(E)=95.945     E(BOND)=286.659    E(ANGL)=397.635    |
 | E(IMPR)=133.669    E(VDW )=14.808     E(CDIH)=40.938     E(NOE )=17.470     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1734.563        E(kin)=807.791       temperature=1007.432   |
 | Etotal =926.772    grad(E)=99.757     E(BOND)=296.748    E(ANGL)=439.783    |
 | E(IMPR)=115.819    E(VDW )=13.594     E(CDIH)=43.790     E(NOE )=17.038     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1701.247        E(kin)=821.881       temperature=1025.005   |
 | Etotal =879.365    grad(E)=98.908     E(BOND)=266.142    E(ANGL)=429.494    |
 | E(IMPR)=115.657    E(VDW )=15.429     E(CDIH)=43.497     E(NOE )=9.146      |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1704.335        E(kin)=812.863       temperature=1013.758   |
 | Etotal =891.472    grad(E)=100.066    E(BOND)=280.708    E(ANGL)=406.373    |
 | E(IMPR)=135.064    E(VDW )=16.483     E(CDIH)=40.315     E(NOE )=12.528     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1695.865        E(kin)=812.348       temperature=1013.115   |
 | Etotal =883.517    grad(E)=97.669     E(BOND)=296.806    E(ANGL)=380.060    |
 | E(IMPR)=126.753    E(VDW )=15.350     E(CDIH)=44.091     E(NOE )=20.457     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3423.164        E(kin)=778.556       temperature=970.972    |
 | Etotal =2644.608   grad(E)=118.299    E(BOND)=299.763    E(ANGL)=419.274    |
 | E(IMPR)=128.876    E(VDW )=8.807      E(CDIH)=1768.159   E(NOE )=19.728     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1567.710        E(kin)=782.824       temperature=976.295    |
 | Etotal =784.886    grad(E)=76.053     E(BOND)=209.525    E(ANGL)=330.370    |
 | E(IMPR)=99.077     E(VDW )=25.358     E(CDIH)=71.235     E(NOE )=49.321     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02768     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1577.006        E(kin)=782.824       temperature=976.295    |
 | Etotal =794.182    grad(E)=76.056     E(BOND)=209.525    E(ANGL)=330.370    |
 | E(IMPR)=99.077     E(VDW )=34.654     E(CDIH)=71.235     E(NOE )=49.321     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1446.168        E(kin)=706.155       temperature=880.677    |
 | Etotal =740.013    grad(E)=67.689     E(BOND)=155.732    E(ANGL)=319.266    |
 | E(IMPR)=75.246     E(VDW )=20.408     E(CDIH)=36.795     E(NOE )=132.567    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.978531     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1453.325        E(kin)=706.155       temperature=880.677    |
 | Etotal =747.170    grad(E)=67.692     E(BOND)=155.732    E(ANGL)=319.266    |
 | E(IMPR)=75.246     E(VDW )=27.565     E(CDIH)=36.795     E(NOE )=132.567    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1409.283        E(kin)=654.176       temperature=815.852    |
 | Etotal =755.107    grad(E)=67.966     E(BOND)=194.410    E(ANGL)=308.878    |
 | E(IMPR)=74.019     E(VDW )=21.178     E(CDIH)=49.899     E(NOE )=106.722    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.959826     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1416.509        E(kin)=654.176       temperature=815.852    |
 | Etotal =762.333    grad(E)=67.967     E(BOND)=194.410    E(ANGL)=308.878    |
 | E(IMPR)=74.019     E(VDW )=28.404     E(CDIH)=49.899     E(NOE )=106.722    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1271.757        E(kin)=630.297       temperature=786.072    |
 | Etotal =641.459    grad(E)=67.036     E(BOND)=165.229    E(ANGL)=291.084    |
 | E(IMPR)=68.398     E(VDW )=16.872     E(CDIH)=40.562     E(NOE )=59.314     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982590     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1277.109        E(kin)=630.297       temperature=786.072    |
 | Etotal =646.811    grad(E)=67.038     E(BOND)=165.229    E(ANGL)=291.084    |
 | E(IMPR)=68.398     E(VDW )=22.224     E(CDIH)=40.562     E(NOE )=59.314     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1271.883        E(kin)=564.281       temperature=703.740    |
 | Etotal =707.602    grad(E)=71.703     E(BOND)=168.206    E(ANGL)=297.961    |
 | E(IMPR)=98.512     E(VDW )=35.492     E(CDIH)=31.423     E(NOE )=76.008     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.938320     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1283.835        E(kin)=564.281       temperature=703.740    |
 | Etotal =719.554    grad(E)=71.705     E(BOND)=168.206    E(ANGL)=297.961    |
 | E(IMPR)=98.512     E(VDW )=47.444     E(CDIH)=31.423     E(NOE )=76.008     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1204.294        E(kin)=564.994       temperature=704.629    |
 | Etotal =639.300    grad(E)=65.026     E(BOND)=160.416    E(ANGL)=286.486    |
 | E(IMPR)=57.256     E(VDW )=28.999     E(CDIH)=16.099     E(NOE )=90.044     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00661     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1213.323        E(kin)=564.994       temperature=704.629    |
 | Etotal =648.329    grad(E)=65.038     E(BOND)=160.416    E(ANGL)=286.486    |
 | E(IMPR)=57.256     E(VDW )=38.028     E(CDIH)=16.099     E(NOE )=90.044     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1145.171        E(kin)=536.890       temperature=669.580    |
 | Etotal =608.280    grad(E)=65.663     E(BOND)=169.037    E(ANGL)=263.954    |
 | E(IMPR)=55.764     E(VDW )=29.653     E(CDIH)=18.201     E(NOE )=71.672     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03012     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1154.118        E(kin)=536.890       temperature=669.580    |
 | Etotal =617.227    grad(E)=65.674     E(BOND)=169.037    E(ANGL)=263.954    |
 | E(IMPR)=55.764     E(VDW )=38.600     E(CDIH)=18.201     E(NOE )=71.672     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1019.328        E(kin)=493.074       temperature=614.935    |
 | Etotal =526.254    grad(E)=62.309     E(BOND)=139.438    E(ANGL)=232.081    |
 | E(IMPR)=40.113     E(VDW )=29.872     E(CDIH)=24.858     E(NOE )=59.892     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02489     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1027.730        E(kin)=493.074       temperature=614.935    |
 | Etotal =534.656    grad(E)=62.316     E(BOND)=139.438    E(ANGL)=232.081    |
 | E(IMPR)=40.113     E(VDW )=38.274     E(CDIH)=24.858     E(NOE )=59.892     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=976.942         E(kin)=450.678       temperature=562.061    |
 | Etotal =526.264    grad(E)=64.606     E(BOND)=136.656    E(ANGL)=222.122    |
 | E(IMPR)=47.132     E(VDW )=38.304     E(CDIH)=22.953     E(NOE )=59.096     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02193     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=987.594         E(kin)=450.678       temperature=562.061    |
 | Etotal =536.915    grad(E)=64.619     E(BOND)=136.656    E(ANGL)=222.122    |
 | E(IMPR)=47.132     E(VDW )=48.956     E(CDIH)=22.953     E(NOE )=59.096     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=924.705         E(kin)=401.629       temperature=500.889    |
 | Etotal =523.076    grad(E)=65.471     E(BOND)=136.934    E(ANGL)=218.948    |
 | E(IMPR)=59.945     E(VDW )=31.501     E(CDIH)=9.862      E(NOE )=65.887     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00178     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=931.964         E(kin)=401.629       temperature=500.889    |
 | Etotal =530.335    grad(E)=65.483     E(BOND)=136.934    E(ANGL)=218.948    |
 | E(IMPR)=59.945     E(VDW )=38.760     E(CDIH)=9.862      E(NOE )=65.887     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=854.723         E(kin)=356.458       temperature=444.554    |
 | Etotal =498.265    grad(E)=61.307     E(BOND)=114.418    E(ANGL)=209.467    |
 | E(IMPR)=48.932     E(VDW )=34.127     E(CDIH)=21.404     E(NOE )=69.918     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987898     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=862.616         E(kin)=356.458       temperature=444.554    |
 | Etotal =506.158    grad(E)=61.315     E(BOND)=114.418    E(ANGL)=209.467    |
 | E(IMPR)=48.932     E(VDW )=42.020     E(CDIH)=21.404     E(NOE )=69.918     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=763.904         E(kin)=335.242       temperature=418.095    |
 | Etotal =428.662    grad(E)=56.362     E(BOND)=119.859    E(ANGL)=154.791    |
 | E(IMPR)=41.679     E(VDW )=33.952     E(CDIH)=22.387     E(NOE )=55.994     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04524     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=769.902         E(kin)=335.242       temperature=418.095    |
 | Etotal =434.660    grad(E)=56.362     E(BOND)=119.859    E(ANGL)=154.791    |
 | E(IMPR)=41.679     E(VDW )=39.950     E(CDIH)=22.387     E(NOE )=55.994     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=676.633         E(kin)=287.363       temperature=358.384    |
 | Etotal =389.270    grad(E)=52.108     E(BOND)=89.859     E(ANGL)=146.115    |
 | E(IMPR)=49.544     E(VDW )=23.208     E(CDIH)=16.168     E(NOE )=64.376     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02395     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=680.113         E(kin)=287.363       temperature=358.384    |
 | Etotal =392.750    grad(E)=52.127     E(BOND)=89.859     E(ANGL)=146.115    |
 | E(IMPR)=49.544     E(VDW )=26.688     E(CDIH)=16.168     E(NOE )=64.376     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=592.363         E(kin)=264.765       temperature=330.200    |
 | Etotal =327.598    grad(E)=50.046     E(BOND)=78.437     E(ANGL)=120.761    |
 | E(IMPR)=27.989     E(VDW )=22.096     E(CDIH)=16.446     E(NOE )=61.869     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.10067     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=594.143         E(kin)=264.765       temperature=330.200    |
 | Etotal =329.378    grad(E)=50.072     E(BOND)=78.437     E(ANGL)=120.761    |
 | E(IMPR)=27.989     E(VDW )=23.876     E(CDIH)=16.446     E(NOE )=61.869     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=505.594         E(kin)=193.950       temperature=241.884    |
 | Etotal =311.644    grad(E)=48.170     E(BOND)=70.131     E(ANGL)=107.920    |
 | E(IMPR)=34.802     E(VDW )=14.287     E(CDIH)=21.372     E(NOE )=63.132     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967535     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=506.110         E(kin)=193.950       temperature=241.884    |
 | Etotal =312.160    grad(E)=48.202     E(BOND)=70.131     E(ANGL)=107.920    |
 | E(IMPR)=34.802     E(VDW )=14.802     E(CDIH)=21.372     E(NOE )=63.132     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=424.987         E(kin)=156.574       temperature=195.270    |
 | Etotal =268.413    grad(E)=44.636     E(BOND)=64.396     E(ANGL)=87.869     |
 | E(IMPR)=22.861     E(VDW )=10.396     E(CDIH)=18.337     E(NOE )=64.553     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.976352     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=424.147         E(kin)=156.574       temperature=195.270    |
 | Etotal =267.573    grad(E)=44.636     E(BOND)=64.396     E(ANGL)=87.869     |
 | E(IMPR)=22.861     E(VDW )=9.557      E(CDIH)=18.337     E(NOE )=64.553     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=343.727         E(kin)=117.182       temperature=146.142    |
 | Etotal =226.545    grad(E)=38.120     E(BOND)=45.875     E(ANGL)=76.722     |
 | E(IMPR)=21.141     E(VDW )=10.963     E(CDIH)=11.874     E(NOE )=59.971     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.974283     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=343.514         E(kin)=117.182       temperature=146.142    |
 | Etotal =226.333    grad(E)=38.124     E(BOND)=45.875     E(ANGL)=76.722     |
 | E(IMPR)=21.141     E(VDW )=10.751     E(CDIH)=11.874     E(NOE )=59.971     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=264.309         E(kin)=77.278        temperature=96.376     |
 | Etotal =187.031    grad(E)=33.263     E(BOND)=34.999     E(ANGL)=58.274     |
 | E(IMPR)=15.503     E(VDW )=3.511      E(CDIH)=10.776     E(NOE )=63.969     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.963765     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =131.271    grad(E)=3.361      E(BOND)=5.186      E(ANGL)=23.516     |
 | E(IMPR)=4.032      E(VDW )=26.519     E(CDIH)=10.647     E(NOE )=61.370     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =125.047    grad(E)=1.550      E(BOND)=4.671      E(ANGL)=21.486     |
 | E(IMPR)=3.827      E(VDW )=23.145     E(CDIH)=10.552     E(NOE )=61.366     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =122.177    grad(E)=1.491      E(BOND)=5.067      E(ANGL)=21.288     |
 | E(IMPR)=3.516      E(VDW )=20.651     E(CDIH)=10.180     E(NOE )=61.475     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.085    grad(E)=1.662      E(BOND)=4.671      E(ANGL)=20.785     |
 | E(IMPR)=3.319      E(VDW )=19.210     E(CDIH)=11.419     E(NOE )=60.681     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.271    grad(E)=1.360      E(BOND)=4.336      E(ANGL)=20.117     |
 | E(IMPR)=3.289      E(VDW )=18.246     E(CDIH)=12.101     E(NOE )=60.182     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.010    grad(E)=0.798      E(BOND)=4.301      E(ANGL)=19.271     |
 | E(IMPR)=3.312      E(VDW )=17.748     E(CDIH)=11.232     E(NOE )=61.146     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.388    grad(E)=0.769      E(BOND)=3.996      E(ANGL)=19.282     |
 | E(IMPR)=3.187      E(VDW )=17.446     E(CDIH)=10.762     E(NOE )=61.716     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.766    grad(E)=0.739      E(BOND)=3.925      E(ANGL)=19.178     |
 | E(IMPR)=3.127      E(VDW )=16.934     E(CDIH)=10.957     E(NOE )=61.646     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.997    grad(E)=1.118      E(BOND)=3.873      E(ANGL)=18.924     |
 | E(IMPR)=2.966      E(VDW )=16.811     E(CDIH)=11.079     E(NOE )=61.343     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.102    grad(E)=0.934      E(BOND)=3.968      E(ANGL)=18.682     |
 | E(IMPR)=2.975      E(VDW )=16.521     E(CDIH)=11.013     E(NOE )=60.944     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.324    grad(E)=0.778      E(BOND)=3.999      E(ANGL)=18.063     |
 | E(IMPR)=2.960      E(VDW )=16.341     E(CDIH)=10.662     E(NOE )=61.299     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.779    grad(E)=0.582      E(BOND)=4.019      E(ANGL)=18.098     |
 | E(IMPR)=3.010      E(VDW )=15.944     E(CDIH)=10.583     E(NOE )=61.125     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.414    grad(E)=0.645      E(BOND)=3.922      E(ANGL)=18.225     |
 | E(IMPR)=3.059      E(VDW )=15.824     E(CDIH)=10.974     E(NOE )=60.409     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.053    grad(E)=0.858      E(BOND)=3.963      E(ANGL)=18.650     |
 | E(IMPR)=3.090      E(VDW )=15.520     E(CDIH)=11.191     E(NOE )=59.639     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.673    grad(E)=0.567      E(BOND)=3.746      E(ANGL)=18.548     |
 | E(IMPR)=3.105      E(VDW )=15.477     E(CDIH)=10.969     E(NOE )=59.827     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.409    grad(E)=0.709      E(BOND)=3.770      E(ANGL)=18.456     |
 | E(IMPR)=3.185      E(VDW )=15.200     E(CDIH)=11.003     E(NOE )=59.794     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.234    grad(E)=0.338      E(BOND)=3.686      E(ANGL)=18.366     |
 | E(IMPR)=3.266      E(VDW )=15.280     E(CDIH)=11.137     E(NOE )=59.499     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.096    grad(E)=0.425      E(BOND)=3.724      E(ANGL)=18.319     |
 | E(IMPR)=3.142      E(VDW )=15.104     E(CDIH)=11.147     E(NOE )=59.660     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.912    grad(E)=0.495      E(BOND)=3.653      E(ANGL)=18.093     |
 | E(IMPR)=3.167      E(VDW )=15.042     E(CDIH)=11.218     E(NOE )=59.738     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.716    grad(E)=0.315      E(BOND)=3.727      E(ANGL)=18.130     |
 | E(IMPR)=3.069      E(VDW )=14.932     E(CDIH)=11.196     E(NOE )=59.662     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.590    grad(E)=0.358      E(BOND)=3.758      E(ANGL)=18.000     |
 | E(IMPR)=3.030      E(VDW )=15.061     E(CDIH)=10.989     E(NOE )=59.751     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.490    grad(E)=0.340      E(BOND)=3.733      E(ANGL)=17.936     |
 | E(IMPR)=3.039      E(VDW )=15.273     E(CDIH)=10.957     E(NOE )=59.552     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.378    grad(E)=0.357      E(BOND)=3.768      E(ANGL)=17.849     |
 | E(IMPR)=3.113      E(VDW )=15.498     E(CDIH)=10.965     E(NOE )=59.184     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.288    grad(E)=0.282      E(BOND)=3.757      E(ANGL)=17.851     |
 | E(IMPR)=3.141      E(VDW )=15.477     E(CDIH)=10.877     E(NOE )=59.185     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.194    grad(E)=0.329      E(BOND)=3.694      E(ANGL)=17.999     |
 | E(IMPR)=3.117      E(VDW )=15.275     E(CDIH)=10.877     E(NOE )=59.232     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.088    grad(E)=0.379      E(BOND)=3.694      E(ANGL)=18.081     |
 | E(IMPR)=3.180      E(VDW )=15.071     E(CDIH)=11.028     E(NOE )=59.034     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.011    grad(E)=0.297      E(BOND)=3.661      E(ANGL)=18.079     |
 | E(IMPR)=3.203      E(VDW )=15.061     E(CDIH)=11.019     E(NOE )=58.988     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.926    grad(E)=0.277      E(BOND)=3.652      E(ANGL)=17.958     |
 | E(IMPR)=3.188      E(VDW )=15.199     E(CDIH)=10.836     E(NOE )=59.092     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.847    grad(E)=0.370      E(BOND)=3.626      E(ANGL)=17.816     |
 | E(IMPR)=3.196      E(VDW )=15.176     E(CDIH)=10.797     E(NOE )=59.236     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.722    grad(E)=0.377      E(BOND)=3.565      E(ANGL)=17.835     |
 | E(IMPR)=3.119      E(VDW )=15.018     E(CDIH)=10.768     E(NOE )=59.417     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.595    grad(E)=0.345      E(BOND)=3.511      E(ANGL)=17.959     |
 | E(IMPR)=3.162      E(VDW )=14.898     E(CDIH)=10.768     E(NOE )=59.298     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.451    grad(E)=0.432      E(BOND)=3.475      E(ANGL)=18.054     |
 | E(IMPR)=3.181      E(VDW )=14.781     E(CDIH)=10.997     E(NOE )=58.964     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.306    grad(E)=0.466      E(BOND)=3.478      E(ANGL)=17.947     |
 | E(IMPR)=3.326      E(VDW )=14.636     E(CDIH)=10.918     E(NOE )=59.000     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.147    grad(E)=0.381      E(BOND)=3.609      E(ANGL)=17.926     |
 | E(IMPR)=3.353      E(VDW )=14.641     E(CDIH)=10.732     E(NOE )=58.886     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.006    grad(E)=0.417      E(BOND)=3.550      E(ANGL)=18.061     |
 | E(IMPR)=3.320      E(VDW )=14.648     E(CDIH)=10.752     E(NOE )=58.674     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.851    grad(E)=0.510      E(BOND)=3.602      E(ANGL)=17.967     |
 | E(IMPR)=3.286      E(VDW )=14.590     E(CDIH)=10.660     E(NOE )=58.747     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.712    grad(E)=0.396      E(BOND)=3.559      E(ANGL)=17.910     |
 | E(IMPR)=3.236      E(VDW )=14.490     E(CDIH)=10.502     E(NOE )=59.014     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.514    grad(E)=0.561      E(BOND)=3.460      E(ANGL)=17.688     |
 | E(IMPR)=3.264      E(VDW )=14.472     E(CDIH)=10.513     E(NOE )=59.117     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.347    grad(E)=0.425      E(BOND)=3.574      E(ANGL)=17.575     |
 | E(IMPR)=3.285      E(VDW )=14.390     E(CDIH)=10.586     E(NOE )=58.936     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.221    grad(E)=0.230      E(BOND)=3.566      E(ANGL)=17.577     |
 | E(IMPR)=3.299      E(VDW )=14.217     E(CDIH)=10.846     E(NOE )=58.715     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.104 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.104  E(NOE)=  42.681

 NOEPRI: RMS diff. =   0.085,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.085,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.851930E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.534  Energy=    0.009 C=    1.000 Equil=  -70.065 Delta=   -5.531
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.049  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.713
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.724
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.72351     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.362102E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.482
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.482364     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.389
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.389211     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_8.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_8.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.123214385E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.06823     -0.04148      0.04212
         ang. mom. [amu A/ps]  : -36379.27469   8240.36277  15096.57548
         kin. ener. [Kcal/mol] :      0.26198
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1572.120        E(kin)=792.592       temperature=988.477    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1968.302        E(kin)=828.055       temperature=1032.704   |
 | Etotal =1140.247   grad(E)=57.981     E(BOND)=250.686    E(ANGL)=387.337    |
 | E(IMPR)=66.771     E(VDW )=12.098     E(CDIH)=138.991    E(NOE )=284.365    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1845.858        E(kin)=806.853       temperature=1006.263   |
 | Etotal =1039.005   grad(E)=56.712     E(BOND)=222.881    E(ANGL)=375.097    |
 | E(IMPR)=81.222     E(VDW )=15.438     E(CDIH)=119.818    E(NOE )=224.548    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1845.522        E(kin)=805.405       temperature=1004.456   |
 | Etotal =1040.117   grad(E)=56.780     E(BOND)=215.515    E(ANGL)=416.389    |
 | E(IMPR)=106.853    E(VDW )=17.229     E(CDIH)=118.894    E(NOE )=165.237    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1769.088        E(kin)=805.002       temperature=1003.953   |
 | Etotal =964.086    grad(E)=54.831     E(BOND)=219.519    E(ANGL)=343.001    |
 | E(IMPR)=101.144    E(VDW )=20.654     E(CDIH)=103.910    E(NOE )=175.860    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1765.429        E(kin)=793.274       temperature=989.327    |
 | Etotal =972.155    grad(E)=56.899     E(BOND)=217.441    E(ANGL)=363.101    |
 | E(IMPR)=99.912     E(VDW )=19.927     E(CDIH)=78.675     E(NOE )=193.100    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1733.666        E(kin)=849.891       temperature=1059.938   |
 | Etotal =883.775    grad(E)=52.895     E(BOND)=187.828    E(ANGL)=380.407    |
 | E(IMPR)=77.567     E(VDW )=19.549     E(CDIH)=87.297     E(NOE )=131.126    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1725.124        E(kin)=825.077       temperature=1028.991   |
 | Etotal =900.047    grad(E)=53.440     E(BOND)=195.024    E(ANGL)=365.674    |
 | E(IMPR)=85.440     E(VDW )=20.240     E(CDIH)=107.237    E(NOE )=126.431    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1719.927        E(kin)=813.624       temperature=1014.706   |
 | Etotal =906.304    grad(E)=55.244     E(BOND)=200.172    E(ANGL)=379.303    |
 | E(IMPR)=68.554     E(VDW )=21.123     E(CDIH)=102.097    E(NOE )=135.056    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1698.616        E(kin)=772.947       temperature=963.977    |
 | Etotal =925.669    grad(E)=56.924     E(BOND)=194.278    E(ANGL)=391.427    |
 | E(IMPR)=86.021     E(VDW )=22.844     E(CDIH)=98.271     E(NOE )=132.828    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1688.727        E(kin)=788.253       temperature=983.065    |
 | Etotal =900.474    grad(E)=55.710     E(BOND)=194.154    E(ANGL)=363.199    |
 | E(IMPR)=96.243     E(VDW )=21.899     E(CDIH)=91.890     E(NOE )=133.089    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1686.482        E(kin)=770.844       temperature=961.353    |
 | Etotal =915.639    grad(E)=56.382     E(BOND)=240.496    E(ANGL)=336.109    |
 | E(IMPR)=126.200    E(VDW )=19.601     E(CDIH)=66.953     E(NOE )=126.279    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1610.199        E(kin)=810.081       temperature=1010.288   |
 | Etotal =800.118    grad(E)=55.094     E(BOND)=214.422    E(ANGL)=332.968    |
 | E(IMPR)=92.032     E(VDW )=21.635     E(CDIH)=52.182     E(NOE )=86.878     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1479.052        E(kin)=799.181       temperature=996.694    |
 | Etotal =679.871    grad(E)=51.846     E(BOND)=173.680    E(ANGL)=321.045    |
 | E(IMPR)=81.806     E(VDW )=22.307     E(CDIH)=63.010     E(NOE )=18.023     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1558.120        E(kin)=786.119       temperature=980.405    |
 | Etotal =772.000    grad(E)=53.211     E(BOND)=198.927    E(ANGL)=355.570    |
 | E(IMPR)=102.177    E(VDW )=21.265     E(CDIH)=60.756     E(NOE )=33.305     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1546.641        E(kin)=815.414       temperature=1016.939   |
 | Etotal =731.227    grad(E)=51.868     E(BOND)=171.805    E(ANGL)=378.235    |
 | E(IMPR)=78.114     E(VDW )=19.217     E(CDIH)=48.885     E(NOE )=34.970     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1494.366        E(kin)=809.890       temperature=1010.050   |
 | Etotal =684.475    grad(E)=52.656     E(BOND)=183.589    E(ANGL)=314.923    |
 | E(IMPR)=75.704     E(VDW )=17.820     E(CDIH)=43.346     E(NOE )=49.094     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1542.803        E(kin)=749.030       temperature=934.149    |
 | Etotal =793.773    grad(E)=55.857     E(BOND)=219.646    E(ANGL)=350.656    |
 | E(IMPR)=92.706     E(VDW )=17.512     E(CDIH)=76.635     E(NOE )=36.618     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1603.070        E(kin)=837.460       temperature=1044.434   |
 | Etotal =765.610    grad(E)=55.104     E(BOND)=206.174    E(ANGL)=374.821    |
 | E(IMPR)=69.953     E(VDW )=20.150     E(CDIH)=61.056     E(NOE )=33.455     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1525.692        E(kin)=790.377       temperature=985.714    |
 | Etotal =735.315    grad(E)=52.759     E(BOND)=179.914    E(ANGL)=377.910    |
 | E(IMPR)=86.399     E(VDW )=19.020     E(CDIH)=23.640     E(NOE )=48.431     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1498.379        E(kin)=821.084       temperature=1024.010   |
 | Etotal =677.296    grad(E)=52.057     E(BOND)=187.742    E(ANGL)=326.359    |
 | E(IMPR)=80.926     E(VDW )=19.714     E(CDIH)=35.704     E(NOE )=26.850     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1538.899        E(kin)=767.403       temperature=957.062    |
 | Etotal =771.496    grad(E)=56.514     E(BOND)=203.397    E(ANGL)=373.313    |
 | E(IMPR)=85.875     E(VDW )=20.136     E(CDIH)=51.847     E(NOE )=36.928     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1597.213        E(kin)=831.707       temperature=1037.260   |
 | Etotal =765.506    grad(E)=56.932     E(BOND)=213.778    E(ANGL)=356.993    |
 | E(IMPR)=89.212     E(VDW )=19.411     E(CDIH)=36.872     E(NOE )=49.239     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1594.261        E(kin)=847.165       temperature=1056.537   |
 | Etotal =747.095    grad(E)=53.463     E(BOND)=191.365    E(ANGL)=343.819    |
 | E(IMPR)=97.421     E(VDW )=22.097     E(CDIH)=41.336     E(NOE )=51.058     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1556.144        E(kin)=813.623       temperature=1014.706   |
 | Etotal =742.520    grad(E)=50.899     E(BOND)=170.054    E(ANGL)=379.147    |
 | E(IMPR)=67.524     E(VDW )=23.864     E(CDIH)=38.191     E(NOE )=63.740     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1548.731        E(kin)=820.171       temperature=1022.872   |
 | Etotal =728.561    grad(E)=54.288     E(BOND)=194.462    E(ANGL)=351.416    |
 | E(IMPR)=95.859     E(VDW )=24.833     E(CDIH)=27.397     E(NOE )=34.594     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1567.663        E(kin)=787.749       temperature=982.437    |
 | Etotal =779.913    grad(E)=56.523     E(BOND)=219.598    E(ANGL)=383.093    |
 | E(IMPR)=85.528     E(VDW )=26.538     E(CDIH)=29.604     E(NOE )=35.553     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1602.401        E(kin)=777.028       temperature=969.066    |
 | Etotal =825.374    grad(E)=60.212     E(BOND)=236.864    E(ANGL)=363.444    |
 | E(IMPR)=98.039     E(VDW )=25.489     E(CDIH)=47.291     E(NOE )=54.246     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1583.145        E(kin)=785.347       temperature=979.442    |
 | Etotal =797.798    grad(E)=56.380     E(BOND)=214.256    E(ANGL)=354.594    |
 | E(IMPR)=97.999     E(VDW )=28.662     E(CDIH)=63.792     E(NOE )=38.494     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1602.796        E(kin)=805.292       temperature=1004.316   |
 | Etotal =797.504    grad(E)=56.088     E(BOND)=211.687    E(ANGL)=369.808    |
 | E(IMPR)=91.505     E(VDW )=26.618     E(CDIH)=53.341     E(NOE )=44.544     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1570.637        E(kin)=818.910       temperature=1021.299   |
 | Etotal =751.727    grad(E)=56.354     E(BOND)=206.256    E(ANGL)=372.580    |
 | E(IMPR)=74.983     E(VDW )=25.490     E(CDIH)=31.171     E(NOE )=41.247     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1514.812        E(kin)=773.959       temperature=965.239    |
 | Etotal =740.853    grad(E)=57.253     E(BOND)=203.510    E(ANGL)=393.397    |
 | E(IMPR)=73.954     E(VDW )=28.779     E(CDIH)=27.769     E(NOE )=13.443     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1576.654        E(kin)=820.007       temperature=1022.667   |
 | Etotal =756.647    grad(E)=55.675     E(BOND)=194.173    E(ANGL)=367.702    |
 | E(IMPR)=93.286     E(VDW )=29.796     E(CDIH)=44.062     E(NOE )=27.628     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1561.177        E(kin)=790.991       temperature=986.480    |
 | Etotal =770.186    grad(E)=56.032     E(BOND)=212.751    E(ANGL)=368.406    |
 | E(IMPR)=86.175     E(VDW )=27.149     E(CDIH)=49.906     E(NOE )=25.798     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1622.174        E(kin)=782.265       temperature=975.598    |
 | Etotal =839.909    grad(E)=56.058     E(BOND)=224.364    E(ANGL)=400.551    |
 | E(IMPR)=95.064     E(VDW )=23.480     E(CDIH)=74.917     E(NOE )=21.534     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1597.814        E(kin)=819.265       temperature=1021.742   |
 | Etotal =778.548    grad(E)=57.171     E(BOND)=203.736    E(ANGL)=384.688    |
 | E(IMPR)=78.812     E(VDW )=22.885     E(CDIH)=51.959     E(NOE )=36.468     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1583.564        E(kin)=806.115       temperature=1005.341   |
 | Etotal =777.449    grad(E)=57.517     E(BOND)=209.276    E(ANGL)=393.307    |
 | E(IMPR)=83.021     E(VDW )=22.059     E(CDIH)=35.799     E(NOE )=33.989     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1570.187        E(kin)=833.080       temperature=1038.972   |
 | Etotal =737.107    grad(E)=57.631     E(BOND)=211.409    E(ANGL)=357.269    |
 | E(IMPR)=79.107     E(VDW )=23.804     E(CDIH)=33.104     E(NOE )=32.414     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1578.565        E(kin)=802.244       temperature=1000.514   |
 | Etotal =776.321    grad(E)=58.123     E(BOND)=233.964    E(ANGL)=386.167    |
 | E(IMPR)=69.250     E(VDW )=24.525     E(CDIH)=33.209     E(NOE )=29.206     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1607.522        E(kin)=848.088       temperature=1057.689   |
 | Etotal =759.434    grad(E)=56.559     E(BOND)=218.420    E(ANGL)=359.551    |
 | E(IMPR)=85.854     E(VDW )=26.061     E(CDIH)=27.995     E(NOE )=41.554     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1590.038        E(kin)=798.406       temperature=995.727    |
 | Etotal =791.632    grad(E)=55.636     E(BOND)=195.881    E(ANGL)=379.705    |
 | E(IMPR)=104.696    E(VDW )=27.692     E(CDIH)=35.935     E(NOE )=47.723     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1636.804        E(kin)=791.165       temperature=986.697    |
 | Etotal =845.639    grad(E)=60.560     E(BOND)=259.277    E(ANGL)=366.105    |
 | E(IMPR)=104.489    E(VDW )=29.689     E(CDIH)=39.864     E(NOE )=46.215     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1606.110        E(kin)=784.422       temperature=978.288    |
 | Etotal =821.688    grad(E)=60.861     E(BOND)=249.473    E(ANGL)=385.012    |
 | E(IMPR)=104.112    E(VDW )=27.617     E(CDIH)=25.174     E(NOE )=30.299     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1600.056        E(kin)=765.674       temperature=954.907    |
 | Etotal =834.381    grad(E)=58.276     E(BOND)=221.146    E(ANGL)=431.235    |
 | E(IMPR)=91.290     E(VDW )=27.424     E(CDIH)=36.816     E(NOE )=26.470     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1590.741        E(kin)=811.764       temperature=1012.387   |
 | Etotal =778.977    grad(E)=59.711     E(BOND)=217.629    E(ANGL)=380.253    |
 | E(IMPR)=94.826     E(VDW )=30.510     E(CDIH)=42.442     E(NOE )=13.316     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1609.424        E(kin)=839.669       temperature=1047.189   |
 | Etotal =769.755    grad(E)=55.682     E(BOND)=203.132    E(ANGL)=370.771    |
 | E(IMPR)=108.692    E(VDW )=33.105     E(CDIH)=36.925     E(NOE )=17.130     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1579.011        E(kin)=786.152       temperature=980.445    |
 | Etotal =792.859    grad(E)=59.209     E(BOND)=199.988    E(ANGL)=410.514    |
 | E(IMPR)=90.961     E(VDW )=34.651     E(CDIH)=36.195     E(NOE )=20.549     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1587.677        E(kin)=817.367       temperature=1019.376   |
 | Etotal =770.309    grad(E)=60.303     E(BOND)=224.818    E(ANGL)=356.499    |
 | E(IMPR)=92.932     E(VDW )=37.548     E(CDIH)=32.477     E(NOE )=26.036     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1623.671        E(kin)=781.373       temperature=974.485    |
 | Etotal =842.298    grad(E)=61.464     E(BOND)=244.668    E(ANGL)=377.051    |
 | E(IMPR)=111.056    E(VDW )=40.070     E(CDIH)=36.779     E(NOE )=32.673     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1572.956        E(kin)=792.916       temperature=988.881    |
 | Etotal =780.040    grad(E)=58.532     E(BOND)=219.773    E(ANGL)=382.440    |
 | E(IMPR)=92.902     E(VDW )=44.154     E(CDIH)=28.954     E(NOE )=11.816     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1618.790        E(kin)=787.521       temperature=982.152    |
 | Etotal =831.269    grad(E)=58.989     E(BOND)=241.904    E(ANGL)=391.294    |
 | E(IMPR)=109.251    E(VDW )=49.873     E(CDIH)=21.789     E(NOE )=17.157     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1629.285        E(kin)=758.760       temperature=946.283    |
 | Etotal =870.525    grad(E)=63.288     E(BOND)=262.499    E(ANGL)=389.914    |
 | E(IMPR)=104.668    E(VDW )=53.203     E(CDIH)=34.462     E(NOE )=25.781     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1663.796        E(kin)=845.217       temperature=1054.108   |
 | Etotal =818.578    grad(E)=61.633     E(BOND)=256.698    E(ANGL)=379.587    |
 | E(IMPR)=82.252     E(VDW )=56.218     E(CDIH)=32.272     E(NOE )=11.553     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1627.290        E(kin)=799.076       temperature=996.563    |
 | Etotal =828.214    grad(E)=64.056     E(BOND)=257.423    E(ANGL)=365.281    |
 | E(IMPR)=103.127    E(VDW )=56.189     E(CDIH)=24.880     E(NOE )=21.314     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1666.653        E(kin)=871.332       temperature=1086.677   |
 | Etotal =795.320    grad(E)=60.372     E(BOND)=222.540    E(ANGL)=369.395    |
 | E(IMPR)=84.582     E(VDW )=56.171     E(CDIH)=27.844     E(NOE )=34.788     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1626.612        E(kin)=739.853       temperature=922.704    |
 | Etotal =886.759    grad(E)=65.472     E(BOND)=270.439    E(ANGL)=421.623    |
 | E(IMPR)=73.676     E(VDW )=59.470     E(CDIH)=26.363     E(NOE )=35.189     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1648.507        E(kin)=809.982       temperature=1010.164   |
 | Etotal =838.525    grad(E)=61.690     E(BOND)=271.373    E(ANGL)=358.734    |
 | E(IMPR)=99.205     E(VDW )=56.951     E(CDIH)=29.017     E(NOE )=23.245     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1638.674        E(kin)=790.590       temperature=985.980    |
 | Etotal =848.084    grad(E)=61.593     E(BOND)=253.435    E(ANGL)=409.250    |
 | E(IMPR)=104.259    E(VDW )=53.230     E(CDIH)=13.876     E(NOE )=14.034     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1620.711        E(kin)=786.847       temperature=981.312    |
 | Etotal =833.864    grad(E)=62.135     E(BOND)=253.807    E(ANGL)=416.304    |
 | E(IMPR)=73.728     E(VDW )=49.674     E(CDIH)=18.468     E(NOE )=21.884     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1632.814        E(kin)=807.867       temperature=1007.527   |
 | Etotal =824.946    grad(E)=62.195     E(BOND)=262.502    E(ANGL)=360.260    |
 | E(IMPR)=86.630     E(VDW )=46.142     E(CDIH)=41.803     E(NOE )=27.609     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1595.864        E(kin)=805.679       temperature=1004.798   |
 | Etotal =790.185    grad(E)=62.129     E(BOND)=261.424    E(ANGL)=349.313    |
 | E(IMPR)=87.813     E(VDW )=38.865     E(CDIH)=31.885     E(NOE )=20.885     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1584.190        E(kin)=786.396       temperature=980.750    |
 | Etotal =797.794    grad(E)=61.569     E(BOND)=252.978    E(ANGL)=374.263    |
 | E(IMPR)=97.426     E(VDW )=30.476     E(CDIH)=19.617     E(NOE )=23.032     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1584.874        E(kin)=788.329       temperature=983.161    |
 | Etotal =796.544    grad(E)=62.869     E(BOND)=246.800    E(ANGL)=382.174    |
 | E(IMPR)=96.542     E(VDW )=26.375     E(CDIH)=24.154     E(NOE )=20.500     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1620.259        E(kin)=776.659       temperature=968.606    |
 | Etotal =843.600    grad(E)=63.845     E(BOND)=258.599    E(ANGL)=397.469    |
 | E(IMPR)=105.641    E(VDW )=23.777     E(CDIH)=33.778     E(NOE )=24.336     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1617.449        E(kin)=823.314       temperature=1026.792   |
 | Etotal =794.134    grad(E)=64.434     E(BOND)=271.063    E(ANGL)=342.719    |
 | E(IMPR)=86.554     E(VDW )=22.818     E(CDIH)=39.860     E(NOE )=31.120     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1577.405        E(kin)=808.814       temperature=1008.708   |
 | Etotal =768.591    grad(E)=60.936     E(BOND)=228.231    E(ANGL)=384.433    |
 | E(IMPR)=97.845     E(VDW )=23.871     E(CDIH)=23.822     E(NOE )=10.390     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1585.177        E(kin)=800.662       temperature=998.541    |
 | Etotal =784.515    grad(E)=60.249     E(BOND)=224.605    E(ANGL)=405.940    |
 | E(IMPR)=73.807     E(VDW )=27.282     E(CDIH)=36.098     E(NOE )=16.784     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1569.570        E(kin)=816.970       temperature=1018.879   |
 | Etotal =752.601    grad(E)=62.419     E(BOND)=256.391    E(ANGL)=341.184    |
 | E(IMPR)=67.915     E(VDW )=27.967     E(CDIH)=42.367     E(NOE )=16.777     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1595.225        E(kin)=767.121       temperature=956.711    |
 | Etotal =828.104    grad(E)=64.058     E(BOND)=253.219    E(ANGL)=396.083    |
 | E(IMPR)=94.158     E(VDW )=27.972     E(CDIH)=36.293     E(NOE )=20.378     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1604.613        E(kin)=804.211       temperature=1002.967   |
 | Etotal =800.403    grad(E)=67.501     E(BOND)=312.298    E(ANGL)=330.583    |
 | E(IMPR)=79.177     E(VDW )=25.492     E(CDIH)=20.039     E(NOE )=32.814     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1564.372        E(kin)=804.051       temperature=1002.768   |
 | Etotal =760.321    grad(E)=65.666     E(BOND)=272.994    E(ANGL)=336.809    |
 | E(IMPR)=76.557     E(VDW )=20.580     E(CDIH)=15.294     E(NOE )=38.088     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1569.825        E(kin)=819.514       temperature=1022.052   |
 | Etotal =750.311    grad(E)=63.513     E(BOND)=259.048    E(ANGL)=363.870    |
 | E(IMPR)=60.565     E(VDW )=19.813     E(CDIH)=19.578     E(NOE )=27.437     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1540.150        E(kin)=817.838       temperature=1019.962   |
 | Etotal =722.312    grad(E)=63.592     E(BOND)=252.508    E(ANGL)=338.226    |
 | E(IMPR)=80.165     E(VDW )=17.305     E(CDIH)=13.025     E(NOE )=21.082     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1515.742        E(kin)=788.264       temperature=983.079    |
 | Etotal =727.478    grad(E)=61.506     E(BOND)=243.979    E(ANGL)=352.976    |
 | E(IMPR)=65.033     E(VDW )=17.341     E(CDIH)=20.178     E(NOE )=27.972     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1567.391        E(kin)=802.705       temperature=1001.089   |
 | Etotal =764.686    grad(E)=63.780     E(BOND)=275.664    E(ANGL)=357.036    |
 | E(IMPR)=68.410     E(VDW )=18.140     E(CDIH)=24.986     E(NOE )=20.450     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1551.200        E(kin)=806.309       temperature=1005.584   |
 | Etotal =744.892    grad(E)=62.919     E(BOND)=232.219    E(ANGL)=354.414    |
 | E(IMPR)=69.305     E(VDW )=20.550     E(CDIH)=43.487     E(NOE )=24.916     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1543.630        E(kin)=783.597       temperature=977.259    |
 | Etotal =760.033    grad(E)=64.816     E(BOND)=260.853    E(ANGL)=370.172    |
 | E(IMPR)=56.200     E(VDW )=21.218     E(CDIH)=28.599     E(NOE )=22.992     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1575.823        E(kin)=846.455       temperature=1055.652   |
 | Etotal =729.368    grad(E)=63.539     E(BOND)=250.844    E(ANGL)=353.904    |
 | E(IMPR)=64.275     E(VDW )=20.350     E(CDIH)=15.652     E(NOE )=24.342     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1552.357        E(kin)=792.218       temperature=988.011    |
 | Etotal =760.138    grad(E)=65.788     E(BOND)=260.028    E(ANGL)=373.942    |
 | E(IMPR)=66.925     E(VDW )=21.733     E(CDIH)=21.936     E(NOE )=15.575     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1573.432        E(kin)=814.676       temperature=1016.019   |
 | Etotal =758.756    grad(E)=65.241     E(BOND)=258.871    E(ANGL)=349.700    |
 | E(IMPR)=98.065     E(VDW )=20.156     E(CDIH)=18.307     E(NOE )=13.658     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1572.511        E(kin)=768.211       temperature=958.070    |
 | Etotal =804.300    grad(E)=64.504     E(BOND)=238.591    E(ANGL)=424.620    |
 | E(IMPR)=84.041     E(VDW )=21.933     E(CDIH)=19.095     E(NOE )=16.020     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1578.984        E(kin)=833.268       temperature=1039.206   |
 | Etotal =745.715    grad(E)=64.276     E(BOND)=241.349    E(ANGL)=386.487    |
 | E(IMPR)=59.915     E(VDW )=21.751     E(CDIH)=26.654     E(NOE )=9.559      |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1551.809        E(kin)=797.980       temperature=995.197    |
 | Etotal =753.828    grad(E)=63.719     E(BOND)=277.515    E(ANGL)=347.285    |
 | E(IMPR)=61.574     E(VDW )=21.390     E(CDIH)=24.254     E(NOE )=21.811     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1547.995        E(kin)=784.414       temperature=978.278    |
 | Etotal =763.581    grad(E)=65.209     E(BOND)=255.848    E(ANGL)=373.292    |
 | E(IMPR)=59.852     E(VDW )=22.648     E(CDIH)=20.720     E(NOE )=31.222     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1607.178        E(kin)=773.993       temperature=965.282    |
 | Etotal =833.184    grad(E)=69.602     E(BOND)=299.902    E(ANGL)=402.909    |
 | E(IMPR)=52.934     E(VDW )=24.646     E(CDIH)=28.889     E(NOE )=23.904     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1583.995        E(kin)=829.285       temperature=1034.239   |
 | Etotal =754.709    grad(E)=61.599     E(BOND)=239.438    E(ANGL)=376.842    |
 | E(IMPR)=75.538     E(VDW )=22.161     E(CDIH)=24.076     E(NOE )=16.655     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1602.573        E(kin)=805.640       temperature=1004.749   |
 | Etotal =796.933    grad(E)=63.889     E(BOND)=264.643    E(ANGL)=370.158    |
 | E(IMPR)=89.861     E(VDW )=19.284     E(CDIH)=31.485     E(NOE )=21.503     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1621.512        E(kin)=785.116       temperature=979.153    |
 | Etotal =836.396    grad(E)=67.249     E(BOND)=309.236    E(ANGL)=363.540    |
 | E(IMPR)=84.244     E(VDW )=18.827     E(CDIH)=31.084     E(NOE )=29.465     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1590.604        E(kin)=755.694       temperature=942.460    |
 | Etotal =834.910    grad(E)=66.160     E(BOND)=273.482    E(ANGL)=385.364    |
 | E(IMPR)=108.752    E(VDW )=18.776     E(CDIH)=29.310     E(NOE )=19.225     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1628.589        E(kin)=831.325       temperature=1036.783   |
 | Etotal =797.264    grad(E)=66.676     E(BOND)=246.750    E(ANGL)=380.693    |
 | E(IMPR)=91.899     E(VDW )=19.413     E(CDIH)=39.838     E(NOE )=18.672     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1625.362        E(kin)=758.676       temperature=946.178    |
 | Etotal =866.686    grad(E)=67.258     E(BOND)=280.204    E(ANGL)=403.913    |
 | E(IMPR)=75.052     E(VDW )=20.254     E(CDIH)=37.128     E(NOE )=50.135     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1614.953        E(kin)=799.839       temperature=997.515    |
 | Etotal =815.114    grad(E)=64.396     E(BOND)=256.395    E(ANGL)=411.395    |
 | E(IMPR)=66.753     E(VDW )=19.955     E(CDIH)=35.080     E(NOE )=25.536     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1591.119        E(kin)=830.261       temperature=1035.456   |
 | Etotal =760.858    grad(E)=63.773     E(BOND)=247.503    E(ANGL)=367.981    |
 | E(IMPR)=63.452     E(VDW )=19.353     E(CDIH)=38.135     E(NOE )=24.435     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1635.226        E(kin)=791.439       temperature=987.039    |
 | Etotal =843.787    grad(E)=68.975     E(BOND)=279.048    E(ANGL)=403.170    |
 | E(IMPR)=74.549     E(VDW )=20.291     E(CDIH)=46.030     E(NOE )=20.700     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1622.039        E(kin)=792.866       temperature=988.819    |
 | Etotal =829.173    grad(E)=63.427     E(BOND)=254.768    E(ANGL)=380.417    |
 | E(IMPR)=107.992    E(VDW )=17.261     E(CDIH)=44.416     E(NOE )=24.319     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1599.274        E(kin)=826.361       temperature=1030.592   |
 | Etotal =772.913    grad(E)=65.100     E(BOND)=246.853    E(ANGL)=366.907    |
 | E(IMPR)=87.055     E(VDW )=15.629     E(CDIH)=34.841     E(NOE )=21.629     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1622.837        E(kin)=828.484       temperature=1033.239   |
 | Etotal =794.354    grad(E)=62.846     E(BOND)=247.995    E(ANGL)=385.690    |
 | E(IMPR)=85.829     E(VDW )=16.261     E(CDIH)=39.248     E(NOE )=19.331     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1605.347        E(kin)=808.637       temperature=1008.487   |
 | Etotal =796.711    grad(E)=63.228     E(BOND)=229.504    E(ANGL)=401.235    |
 | E(IMPR)=94.735     E(VDW )=15.564     E(CDIH)=34.065     E(NOE )=21.608     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1576.782        E(kin)=756.379       temperature=943.314    |
 | Etotal =820.403    grad(E)=67.581     E(BOND)=273.221    E(ANGL)=389.929    |
 | E(IMPR)=78.008     E(VDW )=16.667     E(CDIH)=37.554     E(NOE )=25.024     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1621.706        E(kin)=810.098       temperature=1010.310   |
 | Etotal =811.608    grad(E)=64.658     E(BOND)=278.266    E(ANGL)=358.898    |
 | E(IMPR)=101.313    E(VDW )=18.646     E(CDIH)=37.020     E(NOE )=17.465     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1597.287        E(kin)=785.110       temperature=979.146    |
 | Etotal =812.177    grad(E)=61.406     E(BOND)=217.681    E(ANGL)=400.617    |
 | E(IMPR)=103.949    E(VDW )=19.537     E(CDIH)=33.476     E(NOE )=36.918     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1594.139        E(kin)=798.047       temperature=995.281    |
 | Etotal =796.091    grad(E)=63.665     E(BOND)=231.650    E(ANGL)=377.438    |
 | E(IMPR)=98.182     E(VDW )=22.887     E(CDIH)=35.336     E(NOE )=30.599     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1612.752        E(kin)=787.794       temperature=982.493    |
 | Etotal =824.958    grad(E)=66.815     E(BOND)=256.663    E(ANGL)=416.111    |
 | E(IMPR)=84.729     E(VDW )=23.432     E(CDIH)=27.485     E(NOE )=16.538     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1633.249        E(kin)=807.968       temperature=1007.654   |
 | Etotal =825.281    grad(E)=67.616     E(BOND)=267.058    E(ANGL)=400.355    |
 | E(IMPR)=81.833     E(VDW )=25.087     E(CDIH)=31.485     E(NOE )=19.464     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1622.605        E(kin)=835.085       temperature=1041.471   |
 | Etotal =787.521    grad(E)=63.839     E(BOND)=247.723    E(ANGL)=357.660    |
 | E(IMPR)=94.139     E(VDW )=27.767     E(CDIH)=36.110     E(NOE )=24.123     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1640.027        E(kin)=762.357       temperature=950.769    |
 | Etotal =877.670    grad(E)=67.740     E(BOND)=302.472    E(ANGL)=408.897    |
 | E(IMPR)=82.675     E(VDW )=28.259     E(CDIH)=32.825     E(NOE )=22.542     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1639.708        E(kin)=813.552       temperature=1014.617   |
 | Etotal =826.157    grad(E)=65.650     E(BOND)=264.851    E(ANGL)=380.801    |
 | E(IMPR)=91.829     E(VDW )=31.154     E(CDIH)=42.523     E(NOE )=14.999     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1656.540        E(kin)=809.867       temperature=1010.022   |
 | Etotal =846.672    grad(E)=69.330     E(BOND)=280.623    E(ANGL)=403.708    |
 | E(IMPR)=76.560     E(VDW )=32.997     E(CDIH)=33.280     E(NOE )=19.503     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1662.095        E(kin)=790.969       temperature=986.453    |
 | Etotal =871.125    grad(E)=70.328     E(BOND)=291.704    E(ANGL)=414.761    |
 | E(IMPR)=89.828     E(VDW )=32.507     E(CDIH)=30.612     E(NOE )=11.715     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1649.858        E(kin)=797.131       temperature=994.137    |
 | Etotal =852.728    grad(E)=64.562     E(BOND)=284.990    E(ANGL)=361.513    |
 | E(IMPR)=114.947    E(VDW )=32.025     E(CDIH)=31.150     E(NOE )=28.103     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1682.273        E(kin)=805.419       temperature=1004.474   |
 | Etotal =876.854    grad(E)=69.665     E(BOND)=270.147    E(ANGL)=419.908    |
 | E(IMPR)=99.736     E(VDW )=28.696     E(CDIH)=31.012     E(NOE )=27.355     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1692.096        E(kin)=810.176       temperature=1010.407   |
 | Etotal =881.920    grad(E)=66.346     E(BOND)=251.829    E(ANGL)=435.164    |
 | E(IMPR)=90.105     E(VDW )=25.327     E(CDIH)=36.859     E(NOE )=42.636     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1681.015        E(kin)=769.004       temperature=959.059    |
 | Etotal =912.011    grad(E)=70.275     E(BOND)=292.494    E(ANGL)=439.123    |
 | E(IMPR)=85.852     E(VDW )=23.267     E(CDIH)=39.624     E(NOE )=31.652     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1686.862        E(kin)=833.767       temperature=1039.828   |
 | Etotal =853.095    grad(E)=68.745     E(BOND)=275.761    E(ANGL)=405.453    |
 | E(IMPR)=74.122     E(VDW )=21.417     E(CDIH)=42.673     E(NOE )=33.669     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1628.550        E(kin)=823.638       temperature=1027.196   |
 | Etotal =804.912    grad(E)=65.709     E(BOND)=255.289    E(ANGL)=386.926    |
 | E(IMPR)=77.139     E(VDW )=19.658     E(CDIH)=35.480     E(NOE )=30.420     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1595.246        E(kin)=802.107       temperature=1000.344   |
 | Etotal =793.139    grad(E)=67.828     E(BOND)=267.336    E(ANGL)=371.052    |
 | E(IMPR)=85.032     E(VDW )=19.737     E(CDIH)=31.817     E(NOE )=18.164     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1593.121        E(kin)=791.942       temperature=987.666    |
 | Etotal =801.179    grad(E)=69.177     E(BOND)=276.287    E(ANGL)=369.538    |
 | E(IMPR)=86.996     E(VDW )=19.239     E(CDIH)=33.747     E(NOE )=15.372     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1590.730        E(kin)=771.304       temperature=961.927    |
 | Etotal =819.426    grad(E)=69.053     E(BOND)=277.940    E(ANGL)=384.685    |
 | E(IMPR)=84.986     E(VDW )=17.995     E(CDIH)=36.068     E(NOE )=17.752     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1569.194        E(kin)=857.951       temperature=1069.989   |
 | Etotal =711.243    grad(E)=63.521     E(BOND)=230.466    E(ANGL)=360.108    |
 | E(IMPR)=63.910     E(VDW )=16.510     E(CDIH)=30.624     E(NOE )=9.625      |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1548.623        E(kin)=773.331       temperature=964.455    |
 | Etotal =775.293    grad(E)=64.889     E(BOND)=256.033    E(ANGL)=365.216    |
 | E(IMPR)=78.105     E(VDW )=15.316     E(CDIH)=26.719     E(NOE )=33.903     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1593.624        E(kin)=842.783       temperature=1051.072   |
 | Etotal =750.841    grad(E)=64.713     E(BOND)=262.428    E(ANGL)=334.582    |
 | E(IMPR)=87.557     E(VDW )=15.624     E(CDIH)=36.054     E(NOE )=14.597     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1584.231        E(kin)=768.636       temperature=958.600    |
 | Etotal =815.595    grad(E)=67.655     E(BOND)=260.478    E(ANGL)=394.804    |
 | E(IMPR)=89.598     E(VDW )=14.718     E(CDIH)=48.660     E(NOE )=7.338      |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1562.522        E(kin)=813.900       temperature=1015.051   |
 | Etotal =748.622    grad(E)=62.913     E(BOND)=248.262    E(ANGL)=337.450    |
 | E(IMPR)=91.248     E(VDW )=18.296     E(CDIH)=34.493     E(NOE )=18.873     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1591.049        E(kin)=808.595       temperature=1008.435   |
 | Etotal =782.454    grad(E)=65.796     E(BOND)=271.871    E(ANGL)=353.870    |
 | E(IMPR)=80.162     E(VDW )=20.688     E(CDIH)=26.632     E(NOE )=29.230     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1604.891        E(kin)=787.256       temperature=981.822    |
 | Etotal =817.634    grad(E)=66.744     E(BOND)=290.046    E(ANGL)=374.006    |
 | E(IMPR)=76.595     E(VDW )=22.299     E(CDIH)=33.621     E(NOE )=21.069     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1627.980        E(kin)=794.177       temperature=990.454    |
 | Etotal =833.804    grad(E)=64.963     E(BOND)=262.059    E(ANGL)=379.121    |
 | E(IMPR)=105.085    E(VDW )=23.321     E(CDIH)=42.235     E(NOE )=21.983     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1631.314        E(kin)=791.067       temperature=986.576    |
 | Etotal =840.247    grad(E)=66.158     E(BOND)=287.570    E(ANGL)=365.290    |
 | E(IMPR)=99.088     E(VDW )=23.194     E(CDIH)=38.217     E(NOE )=26.888     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1594.304        E(kin)=816.119       temperature=1017.819   |
 | Etotal =778.185    grad(E)=66.409     E(BOND)=292.062    E(ANGL)=343.471    |
 | E(IMPR)=70.883     E(VDW )=23.387     E(CDIH)=32.364     E(NOE )=16.018     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1586.181        E(kin)=769.687       temperature=959.911    |
 | Etotal =816.494    grad(E)=66.268     E(BOND)=247.544    E(ANGL)=416.853    |
 | E(IMPR)=85.927     E(VDW )=21.738     E(CDIH)=23.653     E(NOE )=20.778     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1596.716        E(kin)=790.574       temperature=985.960    |
 | Etotal =806.142    grad(E)=64.025     E(BOND)=262.171    E(ANGL)=381.212    |
 | E(IMPR)=103.324    E(VDW )=22.636     E(CDIH)=18.125     E(NOE )=18.673     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1610.431        E(kin)=799.112       temperature=996.608    |
 | Etotal =811.319    grad(E)=65.584     E(BOND)=226.269    E(ANGL)=434.400    |
 | E(IMPR)=92.269     E(VDW )=22.775     E(CDIH)=12.791     E(NOE )=22.815     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1588.306        E(kin)=810.359       temperature=1010.635   |
 | Etotal =777.947    grad(E)=62.847     E(BOND)=260.021    E(ANGL)=376.840    |
 | E(IMPR)=87.974     E(VDW )=22.654     E(CDIH)=14.334     E(NOE )=16.125     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1598.259        E(kin)=777.673       temperature=969.871    |
 | Etotal =820.586    grad(E)=66.800     E(BOND)=263.798    E(ANGL)=401.676    |
 | E(IMPR)=89.853     E(VDW )=24.284     E(CDIH)=20.590     E(NOE )=20.385     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1586.826        E(kin)=831.006       temperature=1036.385   |
 | Etotal =755.820    grad(E)=64.072     E(BOND)=258.102    E(ANGL)=344.579    |
 | E(IMPR)=86.164     E(VDW )=23.543     E(CDIH)=15.713     E(NOE )=27.721     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1564.155        E(kin)=796.095       temperature=992.846    |
 | Etotal =768.060    grad(E)=65.030     E(BOND)=260.733    E(ANGL)=341.580    |
 | E(IMPR)=91.827     E(VDW )=21.368     E(CDIH)=18.963     E(NOE )=33.590     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1570.787        E(kin)=825.655       temperature=1029.712   |
 | Etotal =745.131    grad(E)=63.746     E(BOND)=265.721    E(ANGL)=344.646    |
 | E(IMPR)=84.212     E(VDW )=21.631     E(CDIH)=23.743     E(NOE )=5.179      |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1572.965        E(kin)=825.977       temperature=1030.112   |
 | Etotal =746.988    grad(E)=64.743     E(BOND)=242.393    E(ANGL)=359.500    |
 | E(IMPR)=84.631     E(VDW )=18.378     E(CDIH)=24.266     E(NOE )=17.820     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1546.144        E(kin)=758.358       temperature=945.783    |
 | Etotal =787.786    grad(E)=67.972     E(BOND)=283.939    E(ANGL)=349.152    |
 | E(IMPR)=102.321    E(VDW )=15.020     E(CDIH)=14.042     E(NOE )=23.312     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1547.839        E(kin)=817.971       temperature=1020.128   |
 | Etotal =729.869    grad(E)=64.574     E(BOND)=242.665    E(ANGL)=369.295    |
 | E(IMPR)=74.096     E(VDW )=14.683     E(CDIH)=11.036     E(NOE )=18.093     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1560.301        E(kin)=796.021       temperature=992.754    |
 | Etotal =764.280    grad(E)=64.695     E(BOND)=233.925    E(ANGL)=377.565    |
 | E(IMPR)=98.339     E(VDW )=14.007     E(CDIH)=12.565     E(NOE )=27.878     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1566.226        E(kin)=798.057       temperature=995.293    |
 | Etotal =768.168    grad(E)=67.590     E(BOND)=280.364    E(ANGL)=347.206    |
 | E(IMPR)=93.159     E(VDW )=15.804     E(CDIH)=13.109     E(NOE )=18.526     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1551.277        E(kin)=742.956       temperature=926.573    |
 | Etotal =808.321    grad(E)=67.339     E(BOND)=287.977    E(ANGL)=394.380    |
 | E(IMPR)=92.947     E(VDW )=14.011     E(CDIH)=8.559      E(NOE )=10.448     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1579.295        E(kin)=751.947       temperature=937.787    |
 | Etotal =827.348    grad(E)=69.402     E(BOND)=278.197    E(ANGL)=402.565    |
 | E(IMPR)=87.168     E(VDW )=14.466     E(CDIH)=22.387     E(NOE )=22.564     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1566.072        E(kin)=769.144       temperature=959.234    |
 | Etotal =796.927    grad(E)=68.680     E(BOND)=276.508    E(ANGL)=383.568    |
 | E(IMPR)=76.604     E(VDW )=15.801     E(CDIH)=23.157     E(NOE )=21.290     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1598.523        E(kin)=806.974       temperature=1006.414   |
 | Etotal =791.549    grad(E)=66.827     E(BOND)=262.570    E(ANGL)=389.504    |
 | E(IMPR)=85.356     E(VDW )=15.620     E(CDIH)=25.205     E(NOE )=13.295     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1638.361        E(kin)=835.018       temperature=1041.388   |
 | Etotal =803.343    grad(E)=65.826     E(BOND)=270.547    E(ANGL)=360.408    |
 | E(IMPR)=103.231    E(VDW )=15.796     E(CDIH)=31.626     E(NOE )=21.735     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1635.590        E(kin)=799.660       temperature=997.291    |
 | Etotal =835.930    grad(E)=68.643     E(BOND)=284.027    E(ANGL)=370.943    |
 | E(IMPR)=109.991    E(VDW )=15.808     E(CDIH)=27.040     E(NOE )=28.121     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1612.972        E(kin)=816.524       temperature=1018.324   |
 | Etotal =796.448    grad(E)=67.996     E(BOND)=273.360    E(ANGL)=371.566    |
 | E(IMPR)=80.169     E(VDW )=15.427     E(CDIH)=29.360     E(NOE )=26.565     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1600.548        E(kin)=806.993       temperature=1006.437   |
 | Etotal =793.554    grad(E)=66.919     E(BOND)=278.932    E(ANGL)=360.791    |
 | E(IMPR)=92.421     E(VDW )=16.212     E(CDIH)=25.202     E(NOE )=19.997     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1603.430        E(kin)=830.808       temperature=1036.138   |
 | Etotal =772.621    grad(E)=68.417     E(BOND)=299.472    E(ANGL)=330.398    |
 | E(IMPR)=78.533     E(VDW )=17.979     E(CDIH)=21.700     E(NOE )=24.538     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1589.391        E(kin)=826.172       temperature=1030.356   |
 | Etotal =763.219    grad(E)=65.019     E(BOND)=280.706    E(ANGL)=359.721    |
 | E(IMPR)=73.342     E(VDW )=19.685     E(CDIH)=12.640     E(NOE )=17.124     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1608.195        E(kin)=843.883       temperature=1052.444   |
 | Etotal =764.312    grad(E)=65.969     E(BOND)=279.369    E(ANGL)=357.571    |
 | E(IMPR)=68.955     E(VDW )=20.142     E(CDIH)=18.417     E(NOE )=19.858     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1597.610        E(kin)=791.673       temperature=987.330    |
 | Etotal =805.937    grad(E)=68.042     E(BOND)=262.153    E(ANGL)=398.920    |
 | E(IMPR)=83.180     E(VDW )=20.681     E(CDIH)=19.849     E(NOE )=21.155     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1570.331        E(kin)=809.340       temperature=1009.365   |
 | Etotal =760.991    grad(E)=65.864     E(BOND)=280.890    E(ANGL)=349.675    |
 | E(IMPR)=84.187     E(VDW )=21.809     E(CDIH)=14.433     E(NOE )=9.997      |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1586.887        E(kin)=804.220       temperature=1002.979   |
 | Etotal =782.667    grad(E)=67.291     E(BOND)=263.805    E(ANGL)=359.495    |
 | E(IMPR)=91.162     E(VDW )=20.304     E(CDIH)=22.588     E(NOE )=25.312     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1577.396        E(kin)=777.770       temperature=969.992    |
 | Etotal =799.626    grad(E)=67.237     E(BOND)=302.423    E(ANGL)=336.242    |
 | E(IMPR)=97.548     E(VDW )=18.960     E(CDIH)=16.632     E(NOE )=27.821     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1592.369        E(kin)=836.254       temperature=1042.929   |
 | Etotal =756.116    grad(E)=64.930     E(BOND)=259.977    E(ANGL)=359.016    |
 | E(IMPR)=96.772     E(VDW )=17.597     E(CDIH)=15.467     E(NOE )=7.286      |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1577.721        E(kin)=822.081       temperature=1025.254   |
 | Etotal =755.640    grad(E)=64.604     E(BOND)=251.991    E(ANGL)=356.661    |
 | E(IMPR)=88.456     E(VDW )=18.513     E(CDIH)=20.583     E(NOE )=19.436     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1566.510        E(kin)=805.593       temperature=1004.692   |
 | Etotal =760.917    grad(E)=68.368     E(BOND)=274.429    E(ANGL)=368.668    |
 | E(IMPR)=62.486     E(VDW )=16.673     E(CDIH)=10.188     E(NOE )=28.472     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1578.181        E(kin)=790.936       temperature=986.412    |
 | Etotal =787.245    grad(E)=66.221     E(BOND)=282.322    E(ANGL)=380.052    |
 | E(IMPR)=72.881     E(VDW )=15.993     E(CDIH)=12.566     E(NOE )=23.431     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1592.233        E(kin)=813.118       temperature=1014.076   |
 | Etotal =779.115    grad(E)=67.962     E(BOND)=290.306    E(ANGL)=348.558    |
 | E(IMPR)=91.809     E(VDW )=17.967     E(CDIH)=13.233     E(NOE )=17.242     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1596.484        E(kin)=814.982       temperature=1016.401   |
 | Etotal =781.502    grad(E)=67.005     E(BOND)=285.566    E(ANGL)=357.672    |
 | E(IMPR)=77.218     E(VDW )=17.542     E(CDIH)=18.775     E(NOE )=24.730     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1586.678        E(kin)=809.220       temperature=1009.214   |
 | Etotal =777.458    grad(E)=69.548     E(BOND)=288.328    E(ANGL)=367.360    |
 | E(IMPR)=70.679     E(VDW )=17.238     E(CDIH)=15.950     E(NOE )=17.904     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1592.513        E(kin)=797.238       temperature=994.271    |
 | Etotal =795.275    grad(E)=67.957     E(BOND)=277.548    E(ANGL)=388.459    |
 | E(IMPR)=82.814     E(VDW )=17.642     E(CDIH)=20.334     E(NOE )=8.477      |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1601.863        E(kin)=832.056       temperature=1037.695   |
 | Etotal =769.807    grad(E)=65.818     E(BOND)=255.302    E(ANGL)=367.984    |
 | E(IMPR)=92.947     E(VDW )=15.911     E(CDIH)=18.942     E(NOE )=18.721     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1625.185        E(kin)=765.173       temperature=954.282    |
 | Etotal =860.012    grad(E)=72.602     E(BOND)=311.314    E(ANGL)=398.480    |
 | E(IMPR)=79.281     E(VDW )=14.881     E(CDIH)=14.244     E(NOE )=41.811     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1613.561        E(kin)=845.313       temperature=1054.227   |
 | Etotal =768.248    grad(E)=67.396     E(BOND)=267.136    E(ANGL)=373.310    |
 | E(IMPR)=74.319     E(VDW )=14.618     E(CDIH)=16.998     E(NOE )=21.867     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1632.611        E(kin)=834.997       temperature=1041.362   |
 | Etotal =797.614    grad(E)=68.472     E(BOND)=270.409    E(ANGL)=376.733    |
 | E(IMPR)=78.186     E(VDW )=14.593     E(CDIH)=31.665     E(NOE )=26.027     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1629.359        E(kin)=785.607       temperature=979.766    |
 | Etotal =843.752    grad(E)=71.574     E(BOND)=285.554    E(ANGL)=420.424    |
 | E(IMPR)=77.421     E(VDW )=16.112     E(CDIH)=26.744     E(NOE )=17.497     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1577.589        E(kin)=805.331       temperature=1004.364   |
 | Etotal =772.258    grad(E)=68.085     E(BOND)=314.924    E(ANGL)=347.124    |
 | E(IMPR)=64.643     E(VDW )=15.326     E(CDIH)=16.074     E(NOE )=14.167     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1571.256        E(kin)=782.884       temperature=976.370    |
 | Etotal =788.372    grad(E)=68.628     E(BOND)=277.371    E(ANGL)=386.652    |
 | E(IMPR)=75.004     E(VDW )=18.395     E(CDIH)=16.706     E(NOE )=14.244     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1605.095        E(kin)=820.468       temperature=1023.242   |
 | Etotal =784.627    grad(E)=65.579     E(BOND)=284.796    E(ANGL)=374.941    |
 | E(IMPR)=67.180     E(VDW )=20.430     E(CDIH)=17.113     E(NOE )=20.167     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1586.311        E(kin)=795.687       temperature=992.336    |
 | Etotal =790.624    grad(E)=66.408     E(BOND)=266.246    E(ANGL)=399.988    |
 | E(IMPR)=73.516     E(VDW )=21.824     E(CDIH)=18.702     E(NOE )=10.347     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1606.719        E(kin)=768.904       temperature=958.935    |
 | Etotal =837.815    grad(E)=70.284     E(BOND)=313.404    E(ANGL)=383.966    |
 | E(IMPR)=78.787     E(VDW )=23.055     E(CDIH)=21.557     E(NOE )=17.046     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1614.830        E(kin)=803.013       temperature=1001.474   |
 | Etotal =811.817    grad(E)=66.621     E(BOND)=261.592    E(ANGL)=409.063    |
 | E(IMPR)=73.961     E(VDW )=23.464     E(CDIH)=19.883     E(NOE )=23.854     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1583.986        E(kin)=761.931       temperature=950.238    |
 | Etotal =822.055    grad(E)=68.505     E(BOND)=302.219    E(ANGL)=408.505    |
 | E(IMPR)=56.897     E(VDW )=23.048     E(CDIH)=13.835     E(NOE )=17.550     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1605.361        E(kin)=801.742       temperature=999.888    |
 | Etotal =803.619    grad(E)=67.937     E(BOND)=291.096    E(ANGL)=368.170    |
 | E(IMPR)=77.606     E(VDW )=22.711     E(CDIH)=25.676     E(NOE )=18.361     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1602.979        E(kin)=846.414       temperature=1055.600   |
 | Etotal =756.565    grad(E)=65.970     E(BOND)=268.124    E(ANGL)=335.696    |
 | E(IMPR)=83.148     E(VDW )=24.411     E(CDIH)=20.733     E(NOE )=24.453     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1583.590        E(kin)=763.854       temperature=952.636    |
 | Etotal =819.737    grad(E)=68.353     E(BOND)=275.495    E(ANGL)=375.916    |
 | E(IMPR)=91.136     E(VDW )=26.704     E(CDIH)=21.287     E(NOE )=29.198     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1616.835        E(kin)=824.455       temperature=1028.215   |
 | Etotal =792.380    grad(E)=64.267     E(BOND)=245.103    E(ANGL)=390.942    |
 | E(IMPR)=78.270     E(VDW )=29.254     E(CDIH)=37.761     E(NOE )=11.051     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1609.741        E(kin)=834.469       temperature=1040.704   |
 | Etotal =775.272    grad(E)=64.459     E(BOND)=279.357    E(ANGL)=352.990    |
 | E(IMPR)=68.699     E(VDW )=25.796     E(CDIH)=35.835     E(NOE )=12.596     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1619.598        E(kin)=805.422       temperature=1004.478   |
 | Etotal =814.176    grad(E)=67.430     E(BOND)=275.479    E(ANGL)=413.668    |
 | E(IMPR)=58.932     E(VDW )=22.346     E(CDIH)=25.537     E(NOE )=18.215     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1594.343        E(kin)=842.217       temperature=1050.367   |
 | Etotal =752.125    grad(E)=64.786     E(BOND)=256.513    E(ANGL)=364.519    |
 | E(IMPR)=81.943     E(VDW )=21.488     E(CDIH)=16.378     E(NOE )=11.285     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1599.205        E(kin)=837.823       temperature=1044.887   |
 | Etotal =761.382    grad(E)=65.090     E(BOND)=249.279    E(ANGL)=382.815    |
 | E(IMPR)=75.005     E(VDW )=19.471     E(CDIH)=14.011     E(NOE )=20.801     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1594.704        E(kin)=790.488       temperature=985.853    |
 | Etotal =804.216    grad(E)=68.070     E(BOND)=298.579    E(ANGL)=366.859    |
 | E(IMPR)=78.044     E(VDW )=19.192     E(CDIH)=22.036     E(NOE )=19.506     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1629.253        E(kin)=807.391       temperature=1006.934   |
 | Etotal =821.861    grad(E)=66.420     E(BOND)=292.658    E(ANGL)=372.704    |
 | E(IMPR)=78.487     E(VDW )=20.960     E(CDIH)=27.481     E(NOE )=29.571     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1605.362        E(kin)=793.355       temperature=989.428    |
 | Etotal =812.007    grad(E)=66.728     E(BOND)=303.453    E(ANGL)=380.936    |
 | E(IMPR)=65.538     E(VDW )=19.796     E(CDIH)=23.220     E(NOE )=19.064     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1616.545        E(kin)=802.293       temperature=1000.576   |
 | Etotal =814.252    grad(E)=67.346     E(BOND)=272.316    E(ANGL)=413.388    |
 | E(IMPR)=74.670     E(VDW )=18.964     E(CDIH)=17.436     E(NOE )=17.478     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1582.565        E(kin)=817.173       temperature=1019.133   |
 | Etotal =765.392    grad(E)=66.233     E(BOND)=257.176    E(ANGL)=386.098    |
 | E(IMPR)=78.080     E(VDW )=18.570     E(CDIH)=13.675     E(NOE )=11.794     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1594.074        E(kin)=801.503       temperature=999.590    |
 | Etotal =792.571    grad(E)=66.611     E(BOND)=249.510    E(ANGL)=406.695    |
 | E(IMPR)=81.260     E(VDW )=19.039     E(CDIH)=12.865     E(NOE )=23.202     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1603.837        E(kin)=786.247       temperature=980.564    |
 | Etotal =817.590    grad(E)=68.027     E(BOND)=287.270    E(ANGL)=378.202    |
 | E(IMPR)=102.595    E(VDW )=19.937     E(CDIH)=16.656     E(NOE )=12.929     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1596.625        E(kin)=852.099       temperature=1062.691   |
 | Etotal =744.526    grad(E)=64.215     E(BOND)=233.020    E(ANGL)=375.946    |
 | E(IMPR)=83.312     E(VDW )=21.580     E(CDIH)=13.594     E(NOE )=17.075     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1591.250        E(kin)=790.065       temperature=985.325    |
 | Etotal =801.185    grad(E)=67.701     E(BOND)=279.279    E(ANGL)=388.262    |
 | E(IMPR)=76.389     E(VDW )=23.665     E(CDIH)=18.299     E(NOE )=15.291     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1620.540        E(kin)=839.882       temperature=1047.455   |
 | Etotal =780.658    grad(E)=64.939     E(BOND)=269.614    E(ANGL)=394.977    |
 | E(IMPR)=67.866     E(VDW )=26.250     E(CDIH)=13.118     E(NOE )=8.832      |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1605.392        E(kin)=790.732       temperature=986.158    |
 | Etotal =814.660    grad(E)=69.234     E(BOND)=271.847    E(ANGL)=397.831    |
 | E(IMPR)=86.597     E(VDW )=26.965     E(CDIH)=17.731     E(NOE )=13.688     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1608.072        E(kin)=782.782       temperature=976.242    |
 | Etotal =825.291    grad(E)=68.053     E(BOND)=309.449    E(ANGL)=388.281    |
 | E(IMPR)=65.105     E(VDW )=25.104     E(CDIH)=20.922     E(NOE )=16.429     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1626.479        E(kin)=806.029       temperature=1005.235   |
 | Etotal =820.450    grad(E)=69.255     E(BOND)=320.896    E(ANGL)=351.588    |
 | E(IMPR)=91.896     E(VDW )=24.715     E(CDIH)=17.249     E(NOE )=14.105     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1605.924        E(kin)=831.199       temperature=1036.625   |
 | Etotal =774.726    grad(E)=67.314     E(BOND)=288.077    E(ANGL)=352.850    |
 | E(IMPR)=77.446     E(VDW )=23.179     E(CDIH)=20.453     E(NOE )=12.720     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1600.955        E(kin)=826.528       temperature=1030.800   |
 | Etotal =774.427    grad(E)=64.831     E(BOND)=263.959    E(ANGL)=383.081    |
 | E(IMPR)=64.855     E(VDW )=24.084     E(CDIH)=21.418     E(NOE )=17.030     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1579.547        E(kin)=780.663       temperature=973.599    |
 | Etotal =798.884    grad(E)=69.861     E(BOND)=301.303    E(ANGL)=375.647    |
 | E(IMPR)=70.608     E(VDW )=24.284     E(CDIH)=17.322     E(NOE )=9.721      |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1591.952        E(kin)=843.803       temperature=1052.345   |
 | Etotal =748.148    grad(E)=67.157     E(BOND)=277.736    E(ANGL)=332.723    |
 | E(IMPR)=73.872     E(VDW )=24.919     E(CDIH)=25.505     E(NOE )=13.393     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1602.645        E(kin)=762.298       temperature=950.696    |
 | Etotal =840.346    grad(E)=69.471     E(BOND)=310.653    E(ANGL)=401.894    |
 | E(IMPR)=64.260     E(VDW )=25.364     E(CDIH)=24.441     E(NOE )=13.735     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1589.245        E(kin)=885.123       temperature=1103.876   |
 | Etotal =704.122    grad(E)=62.101     E(BOND)=252.092    E(ANGL)=331.439    |
 | E(IMPR)=61.352     E(VDW )=28.199     E(CDIH)=18.014     E(NOE )=13.026     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1614.619        E(kin)=793.219       temperature=989.258    |
 | Etotal =821.401    grad(E)=68.175     E(BOND)=258.316    E(ANGL)=396.340    |
 | E(IMPR)=91.693     E(VDW )=27.328     E(CDIH)=27.714     E(NOE )=20.009     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1605.046        E(kin)=848.252       temperature=1057.893   |
 | Etotal =756.794    grad(E)=66.544     E(BOND)=276.952    E(ANGL)=359.230    |
 | E(IMPR)=58.563     E(VDW )=25.766     E(CDIH)=21.823     E(NOE )=14.459     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1598.716        E(kin)=771.272       temperature=961.887    |
 | Etotal =827.444    grad(E)=70.593     E(BOND)=294.500    E(ANGL)=395.730    |
 | E(IMPR)=75.032     E(VDW )=23.573     E(CDIH)=18.024     E(NOE )=20.586     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1610.186        E(kin)=787.760       temperature=982.450    |
 | Etotal =822.426    grad(E)=70.227     E(BOND)=313.201    E(ANGL)=359.758    |
 | E(IMPR)=96.859     E(VDW )=21.262     E(CDIH)=16.650     E(NOE )=14.696     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1591.231        E(kin)=792.372       temperature=988.202    |
 | Etotal =798.859    grad(E)=69.486     E(BOND)=302.845    E(ANGL)=355.294    |
 | E(IMPR)=91.100     E(VDW )=20.297     E(CDIH)=16.525     E(NOE )=12.798     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1599.702        E(kin)=799.048       temperature=996.529    |
 | Etotal =800.654    grad(E)=68.785     E(BOND)=259.322    E(ANGL)=412.945    |
 | E(IMPR)=84.745     E(VDW )=19.498     E(CDIH)=16.566     E(NOE )=7.578      |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1611.638        E(kin)=753.832       temperature=940.138    |
 | Etotal =857.806    grad(E)=69.655     E(BOND)=302.643    E(ANGL)=378.019    |
 | E(IMPR)=103.998    E(VDW )=17.435     E(CDIH)=22.763     E(NOE )=32.949     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1629.809        E(kin)=788.270       temperature=983.087    |
 | Etotal =841.539    grad(E)=66.510     E(BOND)=295.815    E(ANGL)=396.606    |
 | E(IMPR)=89.686     E(VDW )=16.982     E(CDIH)=20.288     E(NOE )=22.163     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1581.179        E(kin)=815.919       temperature=1017.569   |
 | Etotal =765.259    grad(E)=64.786     E(BOND)=275.772    E(ANGL)=371.628    |
 | E(IMPR)=72.170     E(VDW )=16.441     E(CDIH)=14.483     E(NOE )=14.765     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1601.204        E(kin)=757.815       temperature=945.106    |
 | Etotal =843.389    grad(E)=71.796     E(BOND)=319.243    E(ANGL)=404.710    |
 | E(IMPR)=69.299     E(VDW )=19.298     E(CDIH)=11.836     E(NOE )=19.003     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1578.813        E(kin)=813.146       temperature=1014.111   |
 | Etotal =765.667    grad(E)=64.851     E(BOND)=252.202    E(ANGL)=381.148    |
 | E(IMPR)=82.315     E(VDW )=20.020     E(CDIH)=17.296     E(NOE )=12.687     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1610.234        E(kin)=791.858       temperature=987.562    |
 | Etotal =818.376    grad(E)=70.821     E(BOND)=319.994    E(ANGL)=360.434    |
 | E(IMPR)=75.423     E(VDW )=22.048     E(CDIH)=26.037     E(NOE )=14.440     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1601.434        E(kin)=859.587       temperature=1072.030   |
 | Etotal =741.846    grad(E)=63.873     E(BOND)=243.816    E(ANGL)=363.684    |
 | E(IMPR)=76.839     E(VDW )=24.565     E(CDIH)=18.833     E(NOE )=14.109     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1611.640        E(kin)=784.177       temperature=977.982    |
 | Etotal =827.463    grad(E)=70.087     E(BOND)=283.111    E(ANGL)=394.896    |
 | E(IMPR)=84.841     E(VDW )=25.259     E(CDIH)=18.062     E(NOE )=21.293     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1612.005        E(kin)=798.269       temperature=995.557    |
 | Etotal =813.736    grad(E)=67.642     E(BOND)=251.515    E(ANGL)=416.674    |
 | E(IMPR)=75.511     E(VDW )=23.786     E(CDIH)=18.286     E(NOE )=27.963     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1609.227        E(kin)=862.106       temperature=1075.171   |
 | Etotal =747.122    grad(E)=63.736     E(BOND)=264.027    E(ANGL)=346.943    |
 | E(IMPR)=71.515     E(VDW )=22.829     E(CDIH)=20.964     E(NOE )=20.843     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1607.213        E(kin)=805.258       temperature=1004.273   |
 | Etotal =801.954    grad(E)=70.380     E(BOND)=256.871    E(ANGL)=401.334    |
 | E(IMPR)=61.071     E(VDW )=20.953     E(CDIH)=18.620     E(NOE )=43.106     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1608.961        E(kin)=753.615       temperature=939.868    |
 | Etotal =855.345    grad(E)=68.949     E(BOND)=277.081    E(ANGL)=415.096    |
 | E(IMPR)=88.727     E(VDW )=21.231     E(CDIH)=11.552     E(NOE )=41.658     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1604.037        E(kin)=829.054       temperature=1033.950   |
 | Etotal =774.983    grad(E)=65.698     E(BOND)=264.838    E(ANGL)=361.915    |
 | E(IMPR)=88.310     E(VDW )=20.309     E(CDIH)=8.731      E(NOE )=30.880     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1600.632        E(kin)=755.336       temperature=942.014    |
 | Etotal =845.295    grad(E)=72.858     E(BOND)=300.699    E(ANGL)=422.063    |
 | E(IMPR)=74.296     E(VDW )=21.332     E(CDIH)=8.183      E(NOE )=18.723     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1607.383        E(kin)=827.466       temperature=1031.970   |
 | Etotal =779.917    grad(E)=66.423     E(BOND)=266.451    E(ANGL)=390.680    |
 | E(IMPR)=69.372     E(VDW )=18.758     E(CDIH)=11.606     E(NOE )=23.050     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1615.085        E(kin)=798.660       temperature=996.045    |
 | Etotal =816.425    grad(E)=65.419     E(BOND)=276.986    E(ANGL)=407.964    |
 | E(IMPR)=77.013     E(VDW )=18.254     E(CDIH)=16.851     E(NOE )=19.356     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1651.592        E(kin)=810.366       temperature=1010.643   |
 | Etotal =841.227    grad(E)=69.489     E(BOND)=285.170    E(ANGL)=394.724    |
 | E(IMPR)=92.072     E(VDW )=17.585     E(CDIH)=19.459     E(NOE )=32.217     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1629.861        E(kin)=783.189       temperature=976.751    |
 | Etotal =846.672    grad(E)=67.851     E(BOND)=304.239    E(ANGL)=389.116    |
 | E(IMPR)=87.684     E(VDW )=16.757     E(CDIH)=28.803     E(NOE )=20.074     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1629.845        E(kin)=814.340       temperature=1015.600   |
 | Etotal =815.505    grad(E)=67.049     E(BOND)=262.974    E(ANGL)=400.695    |
 | E(IMPR)=83.318     E(VDW )=16.988     E(CDIH)=24.473     E(NOE )=27.056     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1601.411        E(kin)=775.982       temperature=967.762    |
 | Etotal =825.429    grad(E)=70.211     E(BOND)=301.047    E(ANGL)=377.986    |
 | E(IMPR)=94.069     E(VDW )=17.524     E(CDIH)=20.577     E(NOE )=14.227     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1620.030        E(kin)=812.230       temperature=1012.968   |
 | Etotal =807.801    grad(E)=66.178     E(BOND)=268.108    E(ANGL)=404.905    |
 | E(IMPR)=81.082     E(VDW )=20.342     E(CDIH)=19.129     E(NOE )=14.235     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1606.320        E(kin)=802.996       temperature=1001.453   |
 | Etotal =803.323    grad(E)=69.760     E(BOND)=274.563    E(ANGL)=401.532    |
 | E(IMPR)=87.783     E(VDW )=21.169     E(CDIH)=9.789      E(NOE )=8.488      |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1578.576        E(kin)=806.605       temperature=1005.953   |
 | Etotal =771.971    grad(E)=65.473     E(BOND)=234.991    E(ANGL)=393.857    |
 | E(IMPR)=88.394     E(VDW )=21.129     E(CDIH)=11.335     E(NOE )=22.265     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1601.965        E(kin)=807.723       temperature=1007.347   |
 | Etotal =794.242    grad(E)=66.379     E(BOND)=275.231    E(ANGL)=389.742    |
 | E(IMPR)=71.010     E(VDW )=23.548     E(CDIH)=23.317     E(NOE )=11.393     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1598.099        E(kin)=749.752       temperature=935.049    |
 | Etotal =848.348    grad(E)=67.616     E(BOND)=287.115    E(ANGL)=419.590    |
 | E(IMPR)=89.891     E(VDW )=24.979     E(CDIH)=19.432     E(NOE )=7.341      |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1589.482        E(kin)=756.845       temperature=943.895    |
 | Etotal =832.637    grad(E)=69.952     E(BOND)=306.935    E(ANGL)=398.376    |
 | E(IMPR)=72.427     E(VDW )=27.789     E(CDIH)=16.883     E(NOE )=10.227     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1593.383        E(kin)=813.862       temperature=1015.004   |
 | Etotal =779.521    grad(E)=64.791     E(BOND)=258.387    E(ANGL)=374.676    |
 | E(IMPR)=81.828     E(VDW )=28.333     E(CDIH)=19.663     E(NOE )=16.634     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1603.750        E(kin)=806.753       temperature=1006.137   |
 | Etotal =796.997    grad(E)=68.651     E(BOND)=284.746    E(ANGL)=379.742    |
 | E(IMPR)=80.344     E(VDW )=27.338     E(CDIH)=14.083     E(NOE )=10.744     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1616.758        E(kin)=785.980       temperature=980.231    |
 | Etotal =830.778    grad(E)=66.802     E(BOND)=290.148    E(ANGL)=386.194    |
 | E(IMPR)=95.597     E(VDW )=24.745     E(CDIH)=14.709     E(NOE )=19.385     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1590.278        E(kin)=799.075       temperature=996.562    |
 | Etotal =791.203    grad(E)=65.866     E(BOND)=277.702    E(ANGL)=373.157    |
 | E(IMPR)=79.155     E(VDW )=24.058     E(CDIH)=24.090     E(NOE )=13.041     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1609.837        E(kin)=777.653       temperature=969.846    |
 | Etotal =832.183    grad(E)=69.387     E(BOND)=298.935    E(ANGL)=378.678    |
 | E(IMPR)=90.410     E(VDW )=24.026     E(CDIH)=23.229     E(NOE )=16.906     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1624.867        E(kin)=791.392       temperature=986.981    |
 | Etotal =833.475    grad(E)=69.314     E(BOND)=283.513    E(ANGL)=408.646    |
 | E(IMPR)=91.241     E(VDW )=23.769     E(CDIH)=16.085     E(NOE )=10.221     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1623.351        E(kin)=790.255       temperature=985.562    |
 | Etotal =833.096    grad(E)=67.646     E(BOND)=281.131    E(ANGL)=393.511    |
 | E(IMPR)=79.529     E(VDW )=21.373     E(CDIH)=23.331     E(NOE )=34.221     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1608.473        E(kin)=831.087       temperature=1036.486   |
 | Etotal =777.387    grad(E)=68.372     E(BOND)=286.163    E(ANGL)=360.593    |
 | E(IMPR)=70.941     E(VDW )=19.269     E(CDIH)=16.102     E(NOE )=24.318     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1605.647        E(kin)=789.666       temperature=984.828    |
 | Etotal =815.981    grad(E)=67.027     E(BOND)=283.919    E(ANGL)=395.841    |
 | E(IMPR)=82.963     E(VDW )=19.042     E(CDIH)=14.397     E(NOE )=19.819     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1622.733        E(kin)=804.821       temperature=1003.728   |
 | Etotal =817.912    grad(E)=65.207     E(BOND)=284.074    E(ANGL)=376.511    |
 | E(IMPR)=90.247     E(VDW )=19.188     E(CDIH)=20.010     E(NOE )=27.883     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1602.195        E(kin)=816.501       temperature=1018.295   |
 | Etotal =785.694    grad(E)=67.030     E(BOND)=289.993    E(ANGL)=366.164    |
 | E(IMPR)=72.839     E(VDW )=17.660     E(CDIH)=21.303     E(NOE )=17.735     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1573.114        E(kin)=778.829       temperature=971.312    |
 | Etotal =794.286    grad(E)=64.066     E(BOND)=238.170    E(ANGL)=433.095    |
 | E(IMPR)=84.030     E(VDW )=17.924     E(CDIH)=12.867     E(NOE )=8.200      |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1605.828        E(kin)=827.236       temperature=1031.683   |
 | Etotal =778.592    grad(E)=64.685     E(BOND)=267.253    E(ANGL)=363.766    |
 | E(IMPR)=95.613     E(VDW )=18.147     E(CDIH)=9.657      E(NOE )=24.155     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1586.827        E(kin)=799.475       temperature=997.061    |
 | Etotal =787.351    grad(E)=64.981     E(BOND)=264.203    E(ANGL)=395.864    |
 | E(IMPR)=88.993     E(VDW )=18.080     E(CDIH)=11.762     E(NOE )=8.449      |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1586.382        E(kin)=761.734       temperature=949.993    |
 | Etotal =824.648    grad(E)=67.354     E(BOND)=307.185    E(ANGL)=400.982    |
 | E(IMPR)=71.652     E(VDW )=17.005     E(CDIH)=12.387     E(NOE )=15.435     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1584.525        E(kin)=794.789       temperature=991.217    |
 | Etotal =789.736    grad(E)=64.670     E(BOND)=286.964    E(ANGL)=367.501    |
 | E(IMPR)=88.851     E(VDW )=18.088     E(CDIH)=14.114     E(NOE )=14.218     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1606.639        E(kin)=832.462       temperature=1038.200   |
 | Etotal =774.177    grad(E)=62.662     E(BOND)=234.271    E(ANGL)=399.548    |
 | E(IMPR)=84.558     E(VDW )=16.582     E(CDIH)=19.020     E(NOE )=20.198     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1589.002        E(kin)=824.753       temperature=1028.586   |
 | Etotal =764.249    grad(E)=64.325     E(BOND)=267.123    E(ANGL)=365.681    |
 | E(IMPR)=84.757     E(VDW )=16.040     E(CDIH)=18.179     E(NOE )=12.469     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1593.666        E(kin)=758.396       temperature=945.830    |
 | Etotal =835.270    grad(E)=67.272     E(BOND)=286.446    E(ANGL)=408.040    |
 | E(IMPR)=92.511     E(VDW )=17.455     E(CDIH)=10.520     E(NOE )=20.297     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1611.380        E(kin)=802.584       temperature=1000.938   |
 | Etotal =808.797    grad(E)=65.486     E(BOND)=279.469    E(ANGL)=399.367    |
 | E(IMPR)=86.596     E(VDW )=17.279     E(CDIH)=9.006      E(NOE )=17.081     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1605.430        E(kin)=831.166       temperature=1036.584   |
 | Etotal =774.264    grad(E)=64.950     E(BOND)=234.568    E(ANGL)=413.096    |
 | E(IMPR)=73.405     E(VDW )=17.955     E(CDIH)=22.206     E(NOE )=13.034     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1617.207        E(kin)=846.138       temperature=1055.257   |
 | Etotal =771.069    grad(E)=62.037     E(BOND)=239.271    E(ANGL)=396.417    |
 | E(IMPR)=86.463     E(VDW )=17.541     E(CDIH)=17.373     E(NOE )=14.005     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1613.275        E(kin)=841.423       temperature=1049.376   |
 | Etotal =771.852    grad(E)=63.592     E(BOND)=253.743    E(ANGL)=394.372    |
 | E(IMPR)=70.364     E(VDW )=16.622     E(CDIH)=15.943     E(NOE )=20.809     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1584.150        E(kin)=787.911       temperature=982.639    |
 | Etotal =796.239    grad(E)=66.705     E(BOND)=231.756    E(ANGL)=429.982    |
 | E(IMPR)=89.077     E(VDW )=17.492     E(CDIH)=15.062     E(NOE )=12.869     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1618.941        E(kin)=821.321       temperature=1024.306   |
 | Etotal =797.620    grad(E)=65.927     E(BOND)=263.280    E(ANGL)=371.384    |
 | E(IMPR)=101.165    E(VDW )=18.813     E(CDIH)=18.951     E(NOE )=24.026     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1617.827        E(kin)=847.181       temperature=1056.557   |
 | Etotal =770.646    grad(E)=68.447     E(BOND)=291.987    E(ANGL)=353.970    |
 | E(IMPR)=60.608     E(VDW )=20.066     E(CDIH)=20.140     E(NOE )=23.874     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1593.859        E(kin)=805.493       temperature=1004.567   |
 | Etotal =788.366    grad(E)=67.083     E(BOND)=287.557    E(ANGL)=344.561    |
 | E(IMPR)=93.787     E(VDW )=20.262     E(CDIH)=16.441     E(NOE )=25.758     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1614.526        E(kin)=801.490       temperature=999.573    |
 | Etotal =813.036    grad(E)=67.420     E(BOND)=295.354    E(ANGL)=378.797    |
 | E(IMPR)=82.044     E(VDW )=20.951     E(CDIH)=14.129     E(NOE )=21.761     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1654.835        E(kin)=817.053       temperature=1018.984   |
 | Etotal =837.781    grad(E)=67.088     E(BOND)=286.025    E(ANGL)=393.174    |
 | E(IMPR)=96.988     E(VDW )=22.004     E(CDIH)=15.100     E(NOE )=24.491     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1626.898        E(kin)=777.309       temperature=969.416    |
 | Etotal =849.589    grad(E)=69.097     E(BOND)=272.858    E(ANGL)=440.630    |
 | E(IMPR)=71.739     E(VDW )=21.764     E(CDIH)=12.010     E(NOE )=30.588     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1608.708        E(kin)=803.702       temperature=1002.333   |
 | Etotal =805.006    grad(E)=65.804     E(BOND)=262.537    E(ANGL)=391.728    |
 | E(IMPR)=79.517     E(VDW )=21.056     E(CDIH)=15.263     E(NOE )=34.905     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1659.392        E(kin)=784.808       temperature=978.769    |
 | Etotal =874.584    grad(E)=71.412     E(BOND)=289.825    E(ANGL)=419.542    |
 | E(IMPR)=95.391     E(VDW )=22.531     E(CDIH)=19.514     E(NOE )=27.780     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3018.244        E(kin)=784.885       temperature=978.865    |
 | Etotal =2233.360   grad(E)=173.993    E(BOND)=273.201    E(ANGL)=1087.060   |
 | E(IMPR)=803.055    E(VDW )=22.686     E(CDIH)=16.632     E(NOE )=30.726     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1856.077        E(kin)=843.598       temperature=1052.089   |
 | Etotal =1012.479   grad(E)=111.813    E(BOND)=290.319    E(ANGL)=475.583    |
 | E(IMPR)=179.605    E(VDW )=24.451     E(CDIH)=14.340     E(NOE )=28.180     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1779.780        E(kin)=759.512       temperature=947.221    |
 | Etotal =1020.268   grad(E)=110.957    E(BOND)=277.142    E(ANGL)=495.634    |
 | E(IMPR)=175.830    E(VDW )=23.471     E(CDIH)=15.544     E(NOE )=32.647     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1759.712        E(kin)=736.355       temperature=918.342    |
 | Etotal =1023.356   grad(E)=111.694    E(BOND)=316.072    E(ANGL)=471.580    |
 | E(IMPR)=172.018    E(VDW )=24.481     E(CDIH)=15.021     E(NOE )=24.184     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1777.932        E(kin)=801.919       temperature=1000.110   |
 | Etotal =976.012    grad(E)=104.848    E(BOND)=299.793    E(ANGL)=465.615    |
 | E(IMPR)=140.136    E(VDW )=23.169     E(CDIH)=11.943     E(NOE )=35.357     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1743.155        E(kin)=808.783       temperature=1008.670   |
 | Etotal =934.371    grad(E)=107.994    E(BOND)=267.305    E(ANGL)=410.260    |
 | E(IMPR)=195.641    E(VDW )=22.335     E(CDIH)=12.925     E(NOE )=25.907     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1736.459        E(kin)=805.656       temperature=1004.770   |
 | Etotal =930.802    grad(E)=104.598    E(BOND)=312.059    E(ANGL)=398.051    |
 | E(IMPR)=165.004    E(VDW )=22.010     E(CDIH)=12.020     E(NOE )=21.660     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1751.570        E(kin)=856.321       temperature=1067.956   |
 | Etotal =895.249    grad(E)=100.915    E(BOND)=255.584    E(ANGL)=431.242    |
 | E(IMPR)=149.917    E(VDW )=23.070     E(CDIH)=8.727      E(NOE )=26.709     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1734.730        E(kin)=794.574       temperature=990.949    |
 | Etotal =940.156    grad(E)=105.941    E(BOND)=344.935    E(ANGL)=389.185    |
 | E(IMPR)=143.027    E(VDW )=23.262     E(CDIH)=9.704      E(NOE )=30.042     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1716.482        E(kin)=844.734       temperature=1053.506   |
 | Etotal =871.748    grad(E)=99.663     E(BOND)=282.148    E(ANGL)=414.426    |
 | E(IMPR)=104.677    E(VDW )=23.101     E(CDIH)=16.178     E(NOE )=31.219     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1739.241        E(kin)=820.210       temperature=1022.920   |
 | Etotal =919.032    grad(E)=102.762    E(BOND)=282.152    E(ANGL)=430.105    |
 | E(IMPR)=148.732    E(VDW )=21.882     E(CDIH)=15.218     E(NOE )=20.943     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1714.146        E(kin)=876.447       temperature=1093.056   |
 | Etotal =837.699    grad(E)=98.281     E(BOND)=259.471    E(ANGL)=416.624    |
 | E(IMPR)=110.891    E(VDW )=21.060     E(CDIH)=14.334     E(NOE )=15.319     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1726.074        E(kin)=820.814       temperature=1023.673   |
 | Etotal =905.260    grad(E)=101.368    E(BOND)=302.143    E(ANGL)=432.703    |
 | E(IMPR)=109.930    E(VDW )=21.224     E(CDIH)=15.415     E(NOE )=23.845     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1729.251        E(kin)=817.599       temperature=1019.665   |
 | Etotal =911.651    grad(E)=105.463    E(BOND)=291.782    E(ANGL)=429.924    |
 | E(IMPR)=129.890    E(VDW )=21.996     E(CDIH)=20.081     E(NOE )=17.979     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1741.000        E(kin)=857.142       temperature=1068.981   |
 | Etotal =883.857    grad(E)=106.679    E(BOND)=267.429    E(ANGL)=415.279    |
 | E(IMPR)=143.860    E(VDW )=21.692     E(CDIH)=14.563     E(NOE )=21.035     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1732.098        E(kin)=778.136       temperature=970.448    |
 | Etotal =953.962    grad(E)=109.021    E(BOND)=304.430    E(ANGL)=456.179    |
 | E(IMPR)=136.934    E(VDW )=20.551     E(CDIH)=17.060     E(NOE )=18.809     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1727.978        E(kin)=812.203       temperature=1012.935   |
 | Etotal =915.774    grad(E)=104.839    E(BOND)=242.624    E(ANGL)=482.791    |
 | E(IMPR)=130.359    E(VDW )=21.773     E(CDIH)=16.075     E(NOE )=22.152     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1712.918        E(kin)=790.528       temperature=985.903    |
 | Etotal =922.390    grad(E)=104.075    E(BOND)=282.759    E(ANGL)=442.578    |
 | E(IMPR)=129.537    E(VDW )=21.422     E(CDIH)=19.511     E(NOE )=26.584     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1724.326        E(kin)=727.995       temperature=907.915    |
 | Etotal =996.331    grad(E)=105.423    E(BOND)=344.307    E(ANGL)=449.764    |
 | E(IMPR)=141.371    E(VDW )=20.853     E(CDIH)=12.538     E(NOE )=27.498     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1709.194        E(kin)=791.888       temperature=987.599    |
 | Etotal =917.306    grad(E)=104.004    E(BOND)=296.604    E(ANGL)=425.698    |
 | E(IMPR)=140.420    E(VDW )=19.537     E(CDIH)=11.508     E(NOE )=23.539     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1708.409        E(kin)=796.438       temperature=993.274    |
 | Etotal =911.971    grad(E)=102.395    E(BOND)=309.745    E(ANGL)=443.823    |
 | E(IMPR)=115.910    E(VDW )=18.957     E(CDIH)=9.796      E(NOE )=13.739     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1701.072        E(kin)=794.999       temperature=991.479    |
 | Etotal =906.073    grad(E)=102.021    E(BOND)=315.448    E(ANGL)=435.732    |
 | E(IMPR)=102.924    E(VDW )=18.149     E(CDIH)=8.585      E(NOE )=25.235     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1679.721        E(kin)=823.490       temperature=1027.011   |
 | Etotal =856.231    grad(E)=97.509     E(BOND)=289.864    E(ANGL)=430.896    |
 | E(IMPR)=91.676     E(VDW )=17.852     E(CDIH)=10.274     E(NOE )=15.669     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1684.481        E(kin)=768.242       temperature=958.109    |
 | Etotal =916.239    grad(E)=100.402    E(BOND)=313.253    E(ANGL)=426.304    |
 | E(IMPR)=125.906    E(VDW )=17.405     E(CDIH)=14.687     E(NOE )=18.685     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1716.296        E(kin)=783.120       temperature=976.664    |
 | Etotal =933.176    grad(E)=102.681    E(BOND)=324.244    E(ANGL)=416.177    |
 | E(IMPR)=132.590    E(VDW )=18.110     E(CDIH)=12.421     E(NOE )=29.633     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1683.221        E(kin)=840.674       temperature=1048.442   |
 | Etotal =842.548    grad(E)=98.748     E(BOND)=266.494    E(ANGL)=413.103    |
 | E(IMPR)=117.354    E(VDW )=17.678     E(CDIH)=10.808     E(NOE )=17.112     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1694.800        E(kin)=783.054       temperature=976.581    |
 | Etotal =911.746    grad(E)=105.830    E(BOND)=315.735    E(ANGL)=409.122    |
 | E(IMPR)=141.910    E(VDW )=17.317     E(CDIH)=13.744     E(NOE )=13.917     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1680.099        E(kin)=832.351       temperature=1038.062   |
 | Etotal =847.748    grad(E)=97.849     E(BOND)=277.485    E(ANGL)=416.736    |
 | E(IMPR)=109.050    E(VDW )=17.700     E(CDIH)=9.953      E(NOE )=16.824     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1709.490        E(kin)=768.677       temperature=958.651    |
 | Etotal =940.813    grad(E)=103.699    E(BOND)=333.250    E(ANGL)=447.420    |
 | E(IMPR)=114.070    E(VDW )=16.707     E(CDIH)=8.538      E(NOE )=20.829     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1710.177        E(kin)=768.670       temperature=958.642    |
 | Etotal =941.508    grad(E)=105.778    E(BOND)=324.330    E(ANGL)=457.787    |
 | E(IMPR)=105.944    E(VDW )=15.774     E(CDIH)=11.303     E(NOE )=26.369     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1701.355        E(kin)=766.667       temperature=956.144    |
 | Etotal =934.688    grad(E)=103.239    E(BOND)=318.849    E(ANGL)=426.256    |
 | E(IMPR)=137.635    E(VDW )=16.403     E(CDIH)=10.519     E(NOE )=25.026     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1711.126        E(kin)=833.639       temperature=1039.668   |
 | Etotal =877.487    grad(E)=103.219    E(BOND)=266.141    E(ANGL)=427.301    |
 | E(IMPR)=133.678    E(VDW )=17.602     E(CDIH)=12.786     E(NOE )=19.980     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1726.600        E(kin)=770.270       temperature=960.638    |
 | Etotal =956.330    grad(E)=108.107    E(BOND)=303.297    E(ANGL)=444.508    |
 | E(IMPR)=156.634    E(VDW )=18.087     E(CDIH)=11.431     E(NOE )=22.372     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1710.824        E(kin)=813.849       temperature=1014.988   |
 | Etotal =896.975    grad(E)=103.331    E(BOND)=362.915    E(ANGL)=355.471    |
 | E(IMPR)=133.905    E(VDW )=18.523     E(CDIH)=9.617      E(NOE )=16.545     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1712.130        E(kin)=798.729       temperature=996.131    |
 | Etotal =913.401    grad(E)=108.144    E(BOND)=285.342    E(ANGL)=436.942    |
 | E(IMPR)=140.259    E(VDW )=18.589     E(CDIH)=16.771     E(NOE )=15.499     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1691.893        E(kin)=792.512       temperature=988.377    |
 | Etotal =899.380    grad(E)=98.001     E(BOND)=281.668    E(ANGL)=447.000    |
 | E(IMPR)=128.195    E(VDW )=18.097     E(CDIH)=10.713     E(NOE )=13.707     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1705.376        E(kin)=824.532       temperature=1028.311   |
 | Etotal =880.844    grad(E)=104.251    E(BOND)=297.162    E(ANGL)=408.341    |
 | E(IMPR)=130.244    E(VDW )=16.500     E(CDIH)=11.055     E(NOE )=17.542     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1707.482        E(kin)=810.323       temperature=1010.590   |
 | Etotal =897.159    grad(E)=101.776    E(BOND)=275.503    E(ANGL)=432.570    |
 | E(IMPR)=137.194    E(VDW )=15.698     E(CDIH)=12.418     E(NOE )=23.776     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1710.715        E(kin)=792.387       temperature=988.222    |
 | Etotal =918.328    grad(E)=104.652    E(BOND)=299.134    E(ANGL)=433.871    |
 | E(IMPR)=132.844    E(VDW )=16.524     E(CDIH)=18.036     E(NOE )=17.918     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1714.059        E(kin)=781.301       temperature=974.395    |
 | Etotal =932.758    grad(E)=100.499    E(BOND)=317.488    E(ANGL)=441.261    |
 | E(IMPR)=116.835    E(VDW )=18.066     E(CDIH)=23.007     E(NOE )=16.101     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1720.663        E(kin)=780.900       temperature=973.895    |
 | Etotal =939.763    grad(E)=109.097    E(BOND)=310.428    E(ANGL)=415.382    |
 | E(IMPR)=160.405    E(VDW )=17.100     E(CDIH)=20.799     E(NOE )=15.648     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1737.754        E(kin)=814.554       temperature=1015.867   |
 | Etotal =923.200    grad(E)=109.166    E(BOND)=266.842    E(ANGL)=470.619    |
 | E(IMPR)=133.554    E(VDW )=15.955     E(CDIH)=21.237     E(NOE )=14.994     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1747.917        E(kin)=777.199       temperature=969.280    |
 | Etotal =970.718    grad(E)=113.160    E(BOND)=298.623    E(ANGL)=492.232    |
 | E(IMPR)=126.615    E(VDW )=15.453     E(CDIH)=22.480     E(NOE )=15.315     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1719.509        E(kin)=801.981       temperature=1000.187   |
 | Etotal =917.528    grad(E)=108.236    E(BOND)=331.345    E(ANGL)=409.033    |
 | E(IMPR)=123.323    E(VDW )=14.955     E(CDIH)=12.929     E(NOE )=25.942     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1718.968        E(kin)=827.061       temperature=1031.464   |
 | Etotal =891.907    grad(E)=109.678    E(BOND)=311.251    E(ANGL)=387.491    |
 | E(IMPR)=132.110    E(VDW )=14.786     E(CDIH)=13.596     E(NOE )=32.672     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1700.818        E(kin)=807.401       temperature=1006.946   |
 | Etotal =893.417    grad(E)=103.941    E(BOND)=273.848    E(ANGL)=441.738    |
 | E(IMPR)=127.913    E(VDW )=14.272     E(CDIH)=14.030     E(NOE )=21.616     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1687.434        E(kin)=818.944       temperature=1021.342   |
 | Etotal =868.490    grad(E)=102.348    E(BOND)=314.742    E(ANGL)=389.613    |
 | E(IMPR)=112.700    E(VDW )=14.709     E(CDIH)=19.129     E(NOE )=17.597     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1706.545        E(kin)=790.758       temperature=986.190    |
 | Etotal =915.788    grad(E)=105.864    E(BOND)=335.884    E(ANGL)=386.357    |
 | E(IMPR)=144.839    E(VDW )=15.770     E(CDIH)=22.533     E(NOE )=10.405     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1719.834        E(kin)=830.826       temperature=1036.160   |
 | Etotal =889.008    grad(E)=102.279    E(BOND)=290.918    E(ANGL)=428.804    |
 | E(IMPR)=113.007    E(VDW )=16.264     E(CDIH)=18.503     E(NOE )=21.511     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1695.712        E(kin)=796.682       temperature=993.578    |
 | Etotal =899.030    grad(E)=103.424    E(BOND)=303.638    E(ANGL)=429.901    |
 | E(IMPR)=111.837    E(VDW )=14.913     E(CDIH)=14.424     E(NOE )=24.317     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1708.687        E(kin)=811.003       temperature=1011.438   |
 | Etotal =897.684    grad(E)=101.360    E(BOND)=305.414    E(ANGL)=413.959    |
 | E(IMPR)=131.450    E(VDW )=13.570     E(CDIH)=12.655     E(NOE )=20.636     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1703.640        E(kin)=812.426       temperature=1013.213   |
 | Etotal =891.213    grad(E)=101.310    E(BOND)=354.243    E(ANGL)=374.527    |
 | E(IMPR)=107.726    E(VDW )=12.099     E(CDIH)=9.812      E(NOE )=32.807     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1702.416        E(kin)=740.147       temperature=923.070    |
 | Etotal =962.269    grad(E)=101.827    E(BOND)=338.131    E(ANGL)=460.721    |
 | E(IMPR)=111.867    E(VDW )=12.926     E(CDIH)=13.281     E(NOE )=25.343     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1720.486        E(kin)=787.711       temperature=982.390    |
 | Etotal =932.775    grad(E)=101.361    E(BOND)=319.958    E(ANGL)=438.358    |
 | E(IMPR)=115.502    E(VDW )=12.607     E(CDIH)=12.548     E(NOE )=33.802     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1700.665        E(kin)=797.331       temperature=994.387    |
 | Etotal =903.334    grad(E)=103.669    E(BOND)=308.176    E(ANGL)=418.401    |
 | E(IMPR)=122.651    E(VDW )=12.840     E(CDIH)=20.586     E(NOE )=20.681     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1674.641        E(kin)=800.168       temperature=997.925    |
 | Etotal =874.473    grad(E)=95.755     E(BOND)=336.411    E(ANGL)=374.535    |
 | E(IMPR)=109.662    E(VDW )=13.839     E(CDIH)=24.377     E(NOE )=15.650     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1697.534        E(kin)=812.778       temperature=1013.652   |
 | Etotal =884.755    grad(E)=97.993     E(BOND)=314.077    E(ANGL)=400.112    |
 | E(IMPR)=118.734    E(VDW )=13.755     E(CDIH)=13.826     E(NOE )=24.251     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1694.229        E(kin)=800.674       temperature=998.556    |
 | Etotal =893.555    grad(E)=103.089    E(BOND)=351.587    E(ANGL)=387.419    |
 | E(IMPR)=108.425    E(VDW )=14.664     E(CDIH)=14.959     E(NOE )=16.501     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1686.227        E(kin)=818.137       temperature=1020.335   |
 | Etotal =868.090    grad(E)=94.785     E(BOND)=275.510    E(ANGL)=425.639    |
 | E(IMPR)=119.930    E(VDW )=14.027     E(CDIH)=13.550     E(NOE )=19.433     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1710.928        E(kin)=795.373       temperature=991.945    |
 | Etotal =915.555    grad(E)=100.709    E(BOND)=316.788    E(ANGL)=460.128    |
 | E(IMPR)=90.086     E(VDW )=13.263     E(CDIH)=14.132     E(NOE )=21.158     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1699.995        E(kin)=798.831       temperature=996.258    |
 | Etotal =901.164    grad(E)=100.301    E(BOND)=302.464    E(ANGL)=440.604    |
 | E(IMPR)=113.168    E(VDW )=13.424     E(CDIH)=14.493     E(NOE )=17.011     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1695.385        E(kin)=833.092       temperature=1038.986   |
 | Etotal =862.293    grad(E)=97.636     E(BOND)=262.958    E(ANGL)=458.847    |
 | E(IMPR)=93.496     E(VDW )=12.974     E(CDIH)=15.580     E(NOE )=18.437     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1685.096        E(kin)=805.850       temperature=1005.011   |
 | Etotal =879.246    grad(E)=96.014     E(BOND)=266.818    E(ANGL)=458.292    |
 | E(IMPR)=100.965    E(VDW )=14.067     E(CDIH)=13.837     E(NOE )=25.267     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1690.867        E(kin)=810.265       temperature=1010.517   |
 | Etotal =880.603    grad(E)=98.912     E(BOND)=339.672    E(ANGL)=376.521    |
 | E(IMPR)=111.745    E(VDW )=15.266     E(CDIH)=10.565     E(NOE )=26.834     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1686.621        E(kin)=862.857       temperature=1076.107   |
 | Etotal =823.764    grad(E)=95.778     E(BOND)=272.681    E(ANGL)=403.887    |
 | E(IMPR)=99.516     E(VDW )=16.768     E(CDIH)=15.919     E(NOE )=14.993     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1675.275        E(kin)=835.974       temperature=1042.581   |
 | Etotal =839.301    grad(E)=94.893     E(BOND)=295.515    E(ANGL)=382.491    |
 | E(IMPR)=106.828    E(VDW )=18.690     E(CDIH)=13.120     E(NOE )=22.658     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1705.452        E(kin)=763.859       temperature=952.643    |
 | Etotal =941.592    grad(E)=101.674    E(BOND)=334.945    E(ANGL)=432.730    |
 | E(IMPR)=112.563    E(VDW )=19.918     E(CDIH)=10.819     E(NOE )=30.618     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1698.502        E(kin)=773.017       temperature=964.064    |
 | Etotal =925.485    grad(E)=102.180    E(BOND)=318.372    E(ANGL)=455.791    |
 | E(IMPR)=108.313    E(VDW )=19.513     E(CDIH)=12.621     E(NOE )=10.876     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1714.963        E(kin)=766.752       temperature=956.251    |
 | Etotal =948.211    grad(E)=104.579    E(BOND)=323.969    E(ANGL)=421.124    |
 | E(IMPR)=141.438    E(VDW )=19.390     E(CDIH)=12.605     E(NOE )=29.684     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1707.575        E(kin)=804.615       temperature=1003.472   |
 | Etotal =902.960    grad(E)=104.863    E(BOND)=327.264    E(ANGL)=399.383    |
 | E(IMPR)=120.031    E(VDW )=17.160     E(CDIH)=10.044     E(NOE )=29.077     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1711.115        E(kin)=803.127       temperature=1001.616   |
 | Etotal =907.988    grad(E)=105.516    E(BOND)=317.418    E(ANGL)=424.490    |
 | E(IMPR)=116.559    E(VDW )=17.278     E(CDIH)=7.918      E(NOE )=24.325     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1686.115        E(kin)=809.995       temperature=1010.181   |
 | Etotal =876.120    grad(E)=97.394     E(BOND)=317.989    E(ANGL)=410.845    |
 | E(IMPR)=100.453    E(VDW )=17.474     E(CDIH)=9.276      E(NOE )=20.083     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1709.244        E(kin)=809.454       temperature=1009.507   |
 | Etotal =899.790    grad(E)=105.711    E(BOND)=298.145    E(ANGL)=428.928    |
 | E(IMPR)=122.643    E(VDW )=18.434     E(CDIH)=11.246     E(NOE )=20.394     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1698.302        E(kin)=810.918       temperature=1011.332   |
 | Etotal =887.384    grad(E)=103.256    E(BOND)=294.407    E(ANGL)=414.488    |
 | E(IMPR)=130.864    E(VDW )=17.657     E(CDIH)=14.502     E(NOE )=15.466     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1680.818        E(kin)=825.447       temperature=1029.451   |
 | Etotal =855.372    grad(E)=102.104    E(BOND)=328.960    E(ANGL)=356.183    |
 | E(IMPR)=119.486    E(VDW )=16.273     E(CDIH)=14.827     E(NOE )=19.643     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1688.727        E(kin)=796.580       temperature=993.450    |
 | Etotal =892.148    grad(E)=103.523    E(BOND)=297.004    E(ANGL)=434.912    |
 | E(IMPR)=113.658    E(VDW )=16.171     E(CDIH)=9.079      E(NOE )=21.323     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1704.483        E(kin)=791.857       temperature=987.560    |
 | Etotal =912.626    grad(E)=104.931    E(BOND)=302.793    E(ANGL)=422.426    |
 | E(IMPR)=126.843    E(VDW )=15.195     E(CDIH)=9.492      E(NOE )=35.877     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1696.114        E(kin)=754.475       temperature=940.940    |
 | Etotal =941.639    grad(E)=102.728    E(BOND)=301.439    E(ANGL)=476.694    |
 | E(IMPR)=103.798    E(VDW )=14.566     E(CDIH)=13.789     E(NOE )=31.352     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1693.026        E(kin)=760.492       temperature=948.444    |
 | Etotal =932.534    grad(E)=103.532    E(BOND)=336.184    E(ANGL)=424.963    |
 | E(IMPR)=116.875    E(VDW )=15.437     E(CDIH)=8.958      E(NOE )=30.117     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1695.033        E(kin)=799.135       temperature=996.637    |
 | Etotal =895.898    grad(E)=105.594    E(BOND)=283.297    E(ANGL)=406.474    |
 | E(IMPR)=155.813    E(VDW )=16.605     E(CDIH)=11.496     E(NOE )=22.213     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1696.690        E(kin)=796.590       temperature=993.463    |
 | Etotal =900.100    grad(E)=105.111    E(BOND)=284.824    E(ANGL)=422.820    |
 | E(IMPR)=131.253    E(VDW )=16.472     E(CDIH)=14.923     E(NOE )=29.809     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1711.266        E(kin)=783.652       temperature=977.327    |
 | Etotal =927.615    grad(E)=103.558    E(BOND)=306.412    E(ANGL)=429.130    |
 | E(IMPR)=124.046    E(VDW )=17.471     E(CDIH)=14.473     E(NOE )=36.083     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1724.912        E(kin)=777.596       temperature=969.775    |
 | Etotal =947.316    grad(E)=107.907    E(BOND)=312.278    E(ANGL)=440.989    |
 | E(IMPR)=139.591    E(VDW )=17.727     E(CDIH)=12.462     E(NOE )=24.269     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1717.999        E(kin)=835.570       temperature=1042.077   |
 | Etotal =882.429    grad(E)=101.010    E(BOND)=252.804    E(ANGL)=433.418    |
 | E(IMPR)=114.486    E(VDW )=16.698     E(CDIH)=15.257     E(NOE )=49.766     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1722.812        E(kin)=815.777       temperature=1017.392   |
 | Etotal =907.035    grad(E)=101.676    E(BOND)=285.168    E(ANGL)=457.674    |
 | E(IMPR)=102.431    E(VDW )=16.077     E(CDIH)=16.119     E(NOE )=29.565     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1744.952        E(kin)=842.553       temperature=1050.785   |
 | Etotal =902.399    grad(E)=104.718    E(BOND)=251.903    E(ANGL)=442.444    |
 | E(IMPR)=133.346    E(VDW )=15.913     E(CDIH)=18.148     E(NOE )=40.644     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1721.930        E(kin)=832.160       temperature=1037.823   |
 | Etotal =889.771    grad(E)=101.435    E(BOND)=279.956    E(ANGL)=436.748    |
 | E(IMPR)=112.363    E(VDW )=17.142     E(CDIH)=16.120     E(NOE )=27.443     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1713.295        E(kin)=804.010       temperature=1002.717   |
 | Etotal =909.285    grad(E)=103.802    E(BOND)=296.366    E(ANGL)=434.719    |
 | E(IMPR)=117.937    E(VDW )=19.737     E(CDIH)=19.341     E(NOE )=21.183     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1708.131        E(kin)=805.203       temperature=1004.204   |
 | Etotal =902.928    grad(E)=102.893    E(BOND)=278.500    E(ANGL)=418.009    |
 | E(IMPR)=147.392    E(VDW )=20.833     E(CDIH)=20.344     E(NOE )=17.851     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1715.119        E(kin)=821.210       temperature=1024.168   |
 | Etotal =893.909    grad(E)=102.067    E(BOND)=276.864    E(ANGL)=444.515    |
 | E(IMPR)=104.839    E(VDW )=21.967     E(CDIH)=20.395     E(NOE )=25.328     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1717.807        E(kin)=802.030       temperature=1000.248   |
 | Etotal =915.777    grad(E)=104.499    E(BOND)=259.587    E(ANGL)=468.361    |
 | E(IMPR)=137.536    E(VDW )=20.916     E(CDIH)=18.777     E(NOE )=10.600     |
 -------------------------------------------------------------------------------
 %atoms "    -5   -ILE -CD1 " and "    -6   -PRO -HD2 " only  0.01 A apart
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1708.030        E(kin)=805.351       temperature=1004.389   |
 | Etotal =902.679    grad(E)=104.242    E(BOND)=298.698    E(ANGL)=421.435    |
 | E(IMPR)=126.429    E(VDW )=19.042     E(CDIH)=18.030     E(NOE )=19.044     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1700.475        E(kin)=786.282       temperature=980.607    |
 | Etotal =914.193    grad(E)=100.625    E(BOND)=302.187    E(ANGL)=436.367    |
 | E(IMPR)=122.480    E(VDW )=16.235     E(CDIH)=15.684     E(NOE )=21.240     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1718.222        E(kin)=801.835       temperature=1000.005   |
 | Etotal =916.386    grad(E)=103.570    E(BOND)=305.163    E(ANGL)=456.895    |
 | E(IMPR)=102.083    E(VDW )=15.092     E(CDIH)=12.099     E(NOE )=25.055     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1698.239        E(kin)=755.522       temperature=942.246    |
 | Etotal =942.717    grad(E)=103.766    E(BOND)=373.836    E(ANGL)=416.566    |
 | E(IMPR)=113.283    E(VDW )=14.510     E(CDIH)=15.977     E(NOE )=8.546      |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1695.137        E(kin)=787.659       temperature=982.324    |
 | Etotal =907.478    grad(E)=102.477    E(BOND)=337.822    E(ANGL)=407.401    |
 | E(IMPR)=109.812    E(VDW )=14.638     E(CDIH)=18.857     E(NOE )=18.948     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1694.746        E(kin)=823.806       temperature=1027.406   |
 | Etotal =870.939    grad(E)=99.325     E(BOND)=302.609    E(ANGL)=401.023    |
 | E(IMPR)=110.178    E(VDW )=15.021     E(CDIH)=14.223     E(NOE )=27.885     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1708.796        E(kin)=831.298       temperature=1036.749   |
 | Etotal =877.498    grad(E)=102.464    E(BOND)=310.981    E(ANGL)=412.972    |
 | E(IMPR)=104.714    E(VDW )=17.046     E(CDIH)=12.328     E(NOE )=19.457     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1701.367        E(kin)=806.672       temperature=1006.036   |
 | Etotal =894.696    grad(E)=101.370    E(BOND)=302.128    E(ANGL)=430.678    |
 | E(IMPR)=110.493    E(VDW )=18.711     E(CDIH)=10.222     E(NOE )=22.463     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1704.439        E(kin)=804.905       temperature=1003.833   |
 | Etotal =899.534    grad(E)=99.291     E(BOND)=285.456    E(ANGL)=426.612    |
 | E(IMPR)=132.680    E(VDW )=19.744     E(CDIH)=13.976     E(NOE )=21.065     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1713.178        E(kin)=811.027       temperature=1011.469   |
 | Etotal =902.151    grad(E)=101.548    E(BOND)=309.509    E(ANGL)=401.729    |
 | E(IMPR)=130.521    E(VDW )=19.430     E(CDIH)=10.834     E(NOE )=30.129     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1713.019        E(kin)=772.504       temperature=963.425    |
 | Etotal =940.515    grad(E)=102.021    E(BOND)=347.304    E(ANGL)=412.171    |
 | E(IMPR)=118.769    E(VDW )=20.043     E(CDIH)=9.490      E(NOE )=32.738     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1729.089        E(kin)=812.597       temperature=1013.426   |
 | Etotal =916.492    grad(E)=101.591    E(BOND)=302.808    E(ANGL)=427.080    |
 | E(IMPR)=130.910    E(VDW )=20.632     E(CDIH)=9.378      E(NOE )=25.685     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1703.070        E(kin)=810.174       temperature=1010.404   |
 | Etotal =892.896    grad(E)=94.505     E(BOND)=289.769    E(ANGL)=439.365    |
 | E(IMPR)=114.350    E(VDW )=20.914     E(CDIH)=9.551      E(NOE )=18.947     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1712.472        E(kin)=787.265       temperature=981.833    |
 | Etotal =925.207    grad(E)=100.449    E(BOND)=338.021    E(ANGL)=401.598    |
 | E(IMPR)=130.043    E(VDW )=20.536     E(CDIH)=8.401      E(NOE )=26.609     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1726.051        E(kin)=805.556       temperature=1004.645   |
 | Etotal =920.495    grad(E)=101.872    E(BOND)=322.201    E(ANGL)=406.459    |
 | E(IMPR)=123.853    E(VDW )=21.551     E(CDIH)=17.095     E(NOE )=29.336     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1738.544        E(kin)=786.980       temperature=981.478    |
 | Etotal =951.563    grad(E)=108.122    E(BOND)=314.501    E(ANGL)=456.302    |
 | E(IMPR)=122.686    E(VDW )=20.699     E(CDIH)=16.319     E(NOE )=21.056     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1726.762        E(kin)=789.372       temperature=984.461    |
 | Etotal =937.391    grad(E)=105.029    E(BOND)=311.673    E(ANGL)=437.847    |
 | E(IMPR)=130.407    E(VDW )=20.758     E(CDIH)=20.850     E(NOE )=15.855     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1710.854        E(kin)=777.521       temperature=969.681    |
 | Etotal =933.333    grad(E)=103.119    E(BOND)=322.278    E(ANGL)=433.169    |
 | E(IMPR)=128.774    E(VDW )=18.885     E(CDIH)=9.863      E(NOE )=20.363     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1718.464        E(kin)=790.615       temperature=986.012    |
 | Etotal =927.849    grad(E)=101.888    E(BOND)=347.823    E(ANGL)=410.360    |
 | E(IMPR)=119.380    E(VDW )=19.067     E(CDIH)=11.924     E(NOE )=19.295     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1701.115        E(kin)=807.036       temperature=1006.491   |
 | Etotal =894.078    grad(E)=101.393    E(BOND)=293.771    E(ANGL)=423.860    |
 | E(IMPR)=119.381    E(VDW )=18.110     E(CDIH)=10.807     E(NOE )=28.149     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1707.223        E(kin)=866.433       temperature=1080.568   |
 | Etotal =840.790    grad(E)=96.001     E(BOND)=285.016    E(ANGL)=393.741    |
 | E(IMPR)=105.418    E(VDW )=16.857     E(CDIH)=11.269     E(NOE )=28.489     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1706.582        E(kin)=790.297       temperature=985.614    |
 | Etotal =916.286    grad(E)=100.211    E(BOND)=309.000    E(ANGL)=455.929    |
 | E(IMPR)=96.591     E(VDW )=15.979     E(CDIH)=10.086     E(NOE )=28.700     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1687.317        E(kin)=810.449       temperature=1010.747   |
 | Etotal =876.868    grad(E)=101.072    E(BOND)=300.204    E(ANGL)=425.778    |
 | E(IMPR)=103.304    E(VDW )=14.653     E(CDIH)=6.205      E(NOE )=26.723     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1684.704        E(kin)=802.200       temperature=1000.459   |
 | Etotal =882.505    grad(E)=99.158     E(BOND)=292.150    E(ANGL)=463.126    |
 | E(IMPR)=91.966     E(VDW )=15.859     E(CDIH)=10.257     E(NOE )=9.147      |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1703.219        E(kin)=811.046       temperature=1011.491   |
 | Etotal =892.174    grad(E)=103.580    E(BOND)=267.922    E(ANGL)=447.208    |
 | E(IMPR)=126.354    E(VDW )=16.031     E(CDIH)=13.855     E(NOE )=20.802     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1713.195        E(kin)=850.754       temperature=1061.013   |
 | Etotal =862.441    grad(E)=103.177    E(BOND)=304.760    E(ANGL)=378.878    |
 | E(IMPR)=133.189    E(VDW )=14.992     E(CDIH)=14.300     E(NOE )=16.322     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1728.021        E(kin)=821.999       temperature=1025.152   |
 | Etotal =906.022    grad(E)=107.988    E(BOND)=371.532    E(ANGL)=368.830    |
 | E(IMPR)=122.455    E(VDW )=15.657     E(CDIH)=13.094     E(NOE )=14.454     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1742.406        E(kin)=804.988       temperature=1003.937   |
 | Etotal =937.418    grad(E)=108.155    E(BOND)=291.863    E(ANGL)=450.230    |
 | E(IMPR)=152.390    E(VDW )=16.360     E(CDIH)=10.431     E(NOE )=16.144     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1729.904        E(kin)=816.685       temperature=1018.525   |
 | Etotal =913.219    grad(E)=105.538    E(BOND)=311.288    E(ANGL)=373.610    |
 | E(IMPR)=168.398    E(VDW )=16.024     E(CDIH)=15.558     E(NOE )=28.342     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1729.535        E(kin)=831.414       temperature=1036.894   |
 | Etotal =898.121    grad(E)=105.783    E(BOND)=287.230    E(ANGL)=407.331    |
 | E(IMPR)=151.265    E(VDW )=16.677     E(CDIH)=9.369      E(NOE )=26.249     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1721.903        E(kin)=815.822       temperature=1017.448   |
 | Etotal =906.081    grad(E)=105.429    E(BOND)=350.862    E(ANGL)=399.725    |
 | E(IMPR)=107.667    E(VDW )=17.975     E(CDIH)=14.179     E(NOE )=15.672     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1756.720        E(kin)=759.451       temperature=947.145    |
 | Etotal =997.270    grad(E)=110.681    E(BOND)=362.925    E(ANGL)=451.228    |
 | E(IMPR)=119.608    E(VDW )=19.376     E(CDIH)=20.456     E(NOE )=23.676     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1739.161        E(kin)=790.800       temperature=986.242    |
 | Etotal =948.361    grad(E)=106.456    E(BOND)=297.356    E(ANGL)=456.434    |
 | E(IMPR)=132.777    E(VDW )=20.085     E(CDIH)=19.812     E(NOE )=21.897     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1724.758        E(kin)=759.353       temperature=947.023    |
 | Etotal =965.405    grad(E)=108.736    E(BOND)=316.041    E(ANGL)=452.005    |
 | E(IMPR)=126.314    E(VDW )=19.596     E(CDIH)=15.092     E(NOE )=36.356     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1732.016        E(kin)=741.135       temperature=924.303    |
 | Etotal =990.881    grad(E)=109.572    E(BOND)=332.547    E(ANGL)=462.094    |
 | E(IMPR)=142.902    E(VDW )=18.820     E(CDIH)=9.439      E(NOE )=25.078     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1716.797        E(kin)=778.342       temperature=970.705    |
 | Etotal =938.455    grad(E)=101.136    E(BOND)=329.006    E(ANGL)=418.026    |
 | E(IMPR)=113.655    E(VDW )=17.971     E(CDIH)=9.320      E(NOE )=50.478     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1721.093        E(kin)=801.802       temperature=999.964    |
 | Etotal =919.291    grad(E)=104.833    E(BOND)=331.131    E(ANGL)=379.754    |
 | E(IMPR)=155.712    E(VDW )=16.340     E(CDIH)=10.397     E(NOE )=25.957     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1718.888        E(kin)=704.779       temperature=878.961    |
 | Etotal =1014.109   grad(E)=110.035    E(BOND)=359.738    E(ANGL)=476.671    |
 | E(IMPR)=126.990    E(VDW )=16.397     E(CDIH)=12.623     E(NOE )=21.689     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1702.404        E(kin)=829.446       temperature=1034.439   |
 | Etotal =872.958    grad(E)=100.794    E(BOND)=270.330    E(ANGL)=416.139    |
 | E(IMPR)=132.054    E(VDW )=17.571     E(CDIH)=19.047     E(NOE )=17.816     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1707.672        E(kin)=818.715       temperature=1021.056   |
 | Etotal =888.957    grad(E)=102.699    E(BOND)=310.594    E(ANGL)=392.262    |
 | E(IMPR)=130.202    E(VDW )=18.998     E(CDIH)=17.874     E(NOE )=19.027     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1719.093        E(kin)=790.699       temperature=986.116    |
 | Etotal =928.394    grad(E)=101.250    E(BOND)=351.124    E(ANGL)=413.294    |
 | E(IMPR)=108.245    E(VDW )=19.228     E(CDIH)=17.725     E(NOE )=18.777     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1715.415        E(kin)=799.054       temperature=996.535    |
 | Etotal =916.362    grad(E)=102.250    E(BOND)=306.130    E(ANGL)=421.984    |
 | E(IMPR)=125.386    E(VDW )=19.252     E(CDIH)=15.536     E(NOE )=28.075     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1721.849        E(kin)=798.995       temperature=996.463    |
 | Etotal =922.854    grad(E)=104.263    E(BOND)=302.526    E(ANGL)=430.124    |
 | E(IMPR)=134.713    E(VDW )=21.776     E(CDIH)=14.605     E(NOE )=19.109     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2244.208        E(kin)=880.329       temperature=1097.897   |
 | Etotal =1363.879   grad(E)=107.607    E(BOND)=280.986    E(ANGL)=357.575    |
 | E(IMPR)=123.084    E(VDW )=17.155     E(CDIH)=558.032    E(NOE )=27.047     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1654.672        E(kin)=758.416       temperature=945.854    |
 | Etotal =896.256    grad(E)=94.050     E(BOND)=281.329    E(ANGL)=381.218    |
 | E(IMPR)=107.062    E(VDW )=20.707     E(CDIH)=51.011     E(NOE )=54.928     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995636     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1662.188        E(kin)=758.416       temperature=945.854    |
 | Etotal =903.773    grad(E)=94.052     E(BOND)=281.329    E(ANGL)=381.218    |
 | E(IMPR)=107.062    E(VDW )=28.224     E(CDIH)=51.011     E(NOE )=54.928     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1540.499        E(kin)=731.521       temperature=912.313    |
 | Etotal =808.978    grad(E)=88.610     E(BOND)=224.979    E(ANGL)=390.598    |
 | E(IMPR)=92.298     E(VDW )=12.314     E(CDIH)=33.897     E(NOE )=54.893     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01368     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1544.534        E(kin)=731.521       temperature=912.313    |
 | Etotal =813.013    grad(E)=88.613     E(BOND)=224.979    E(ANGL)=390.598    |
 | E(IMPR)=92.298     E(VDW )=16.349     E(CDIH)=33.897     E(NOE )=54.893     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1504.212        E(kin)=698.373       temperature=870.973    |
 | Etotal =805.839    grad(E)=88.133     E(BOND)=228.830    E(ANGL)=378.493    |
 | E(IMPR)=83.596     E(VDW )=22.732     E(CDIH)=34.490     E(NOE )=57.698     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02467     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1512.034        E(kin)=698.373       temperature=870.973    |
 | Etotal =813.661    grad(E)=88.137     E(BOND)=228.830    E(ANGL)=378.493    |
 | E(IMPR)=83.596     E(VDW )=30.554     E(CDIH)=34.490     E(NOE )=57.698     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1374.049        E(kin)=624.102       temperature=778.345    |
 | Etotal =749.947    grad(E)=87.450     E(BOND)=223.962    E(ANGL)=333.928    |
 | E(IMPR)=87.429     E(VDW )=16.171     E(CDIH)=10.065     E(NOE )=78.392     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972932     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1379.030        E(kin)=624.102       temperature=778.345    |
 | Etotal =754.928    grad(E)=87.452     E(BOND)=223.962    E(ANGL)=333.928    |
 | E(IMPR)=87.429     E(VDW )=21.151     E(CDIH)=10.065     E(NOE )=78.392     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1332.723        E(kin)=565.255       temperature=704.955    |
 | Etotal =767.467    grad(E)=87.121     E(BOND)=230.945    E(ANGL)=328.843    |
 | E(IMPR)=97.175     E(VDW )=24.251     E(CDIH)=25.516     E(NOE )=60.736     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.939940     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1340.539        E(kin)=565.255       temperature=704.955    |
 | Etotal =775.283    grad(E)=87.124     E(BOND)=230.945    E(ANGL)=328.843    |
 | E(IMPR)=97.175     E(VDW )=32.068     E(CDIH)=25.516     E(NOE )=60.736     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1246.422        E(kin)=588.349       temperature=733.756    |
 | Etotal =658.073    grad(E)=79.124     E(BOND)=212.311    E(ANGL)=286.836    |
 | E(IMPR)=75.409     E(VDW )=27.222     E(CDIH)=24.861     E(NOE )=31.434     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04822     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1254.824        E(kin)=588.349       temperature=733.756    |
 | Etotal =666.476    grad(E)=79.127     E(BOND)=212.311    E(ANGL)=286.836    |
 | E(IMPR)=75.409     E(VDW )=35.624     E(CDIH)=24.861     E(NOE )=31.434     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1160.950        E(kin)=509.155       temperature=634.991    |
 | Etotal =651.794    grad(E)=79.828     E(BOND)=195.102    E(ANGL)=285.426    |
 | E(IMPR)=83.443     E(VDW )=22.440     E(CDIH)=30.892     E(NOE )=34.491     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.976909     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1166.688        E(kin)=509.155       temperature=634.991    |
 | Etotal =657.532    grad(E)=79.836     E(BOND)=195.102    E(ANGL)=285.426    |
 | E(IMPR)=83.443     E(VDW )=28.178     E(CDIH)=30.892     E(NOE )=34.491     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1093.752        E(kin)=479.636       temperature=598.175    |
 | Etotal =614.116    grad(E)=76.674     E(BOND)=181.505    E(ANGL)=254.155    |
 | E(IMPR)=71.527     E(VDW )=21.584     E(CDIH)=17.384     E(NOE )=67.962     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996959     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1098.810        E(kin)=479.636       temperature=598.175    |
 | Etotal =619.175    grad(E)=76.682     E(BOND)=181.505    E(ANGL)=254.155    |
 | E(IMPR)=71.527     E(VDW )=26.642     E(CDIH)=17.384     E(NOE )=67.962     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1016.392        E(kin)=452.129       temperature=563.870    |
 | Etotal =564.263    grad(E)=71.836     E(BOND)=168.781    E(ANGL)=231.767    |
 | E(IMPR)=70.919     E(VDW )=21.643     E(CDIH)=18.878     E(NOE )=52.275     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02522     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1020.761        E(kin)=452.129       temperature=563.870    |
 | Etotal =568.632    grad(E)=71.845     E(BOND)=168.781    E(ANGL)=231.767    |
 | E(IMPR)=70.919     E(VDW )=26.013     E(CDIH)=18.878     E(NOE )=52.275     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=934.460         E(kin)=378.932       temperature=472.583    |
 | Etotal =555.527    grad(E)=73.899     E(BOND)=156.665    E(ANGL)=243.300    |
 | E(IMPR)=51.231     E(VDW )=32.770     E(CDIH)=14.921     E(NOE )=56.641     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.945167     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=942.037         E(kin)=378.932       temperature=472.583    |
 | Etotal =563.105    grad(E)=73.935     E(BOND)=156.665    E(ANGL)=243.300    |
 | E(IMPR)=51.231     E(VDW )=40.347     E(CDIH)=14.921     E(NOE )=56.641     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=837.413         E(kin)=360.390       temperature=449.458    |
 | Etotal =477.023    grad(E)=65.916     E(BOND)=122.099    E(ANGL)=206.742    |
 | E(IMPR)=50.506     E(VDW )=31.498     E(CDIH)=16.998     E(NOE )=49.180     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.998796     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=843.729         E(kin)=360.390       temperature=449.458    |
 | Etotal =483.340    grad(E)=65.934     E(BOND)=122.099    E(ANGL)=206.742    |
 | E(IMPR)=50.506     E(VDW )=37.815     E(CDIH)=16.998     E(NOE )=49.180     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=783.453         E(kin)=296.438       temperature=369.701    |
 | Etotal =487.016    grad(E)=69.981     E(BOND)=144.605    E(ANGL)=197.415    |
 | E(IMPR)=50.001     E(VDW )=28.969     E(CDIH)=15.590     E(NOE )=50.436     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.924252     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=788.853         E(kin)=296.438       temperature=369.701    |
 | Etotal =492.415    grad(E)=69.993     E(BOND)=144.605    E(ANGL)=197.415    |
 | E(IMPR)=50.001     E(VDW )=34.368     E(CDIH)=15.590     E(NOE )=50.436     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=683.424         E(kin)=300.934       temperature=375.309    |
 | Etotal =382.490    grad(E)=60.425     E(BOND)=101.234    E(ANGL)=156.233    |
 | E(IMPR)=41.923     E(VDW )=20.088     E(CDIH)=11.655     E(NOE )=51.358     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.07231     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=685.783         E(kin)=300.934       temperature=375.309    |
 | Etotal =384.849    grad(E)=60.454     E(BOND)=101.234    E(ANGL)=156.233    |
 | E(IMPR)=41.923     E(VDW )=22.446     E(CDIH)=11.655     E(NOE )=51.358     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=610.226         E(kin)=244.498       temperature=304.925    |
 | Etotal =365.727    grad(E)=57.922     E(BOND)=93.367     E(ANGL)=139.831    |
 | E(IMPR)=42.976     E(VDW )=21.122     E(CDIH)=15.980     E(NOE )=52.451     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01642     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=612.548         E(kin)=244.498       temperature=304.925    |
 | Etotal =368.050    grad(E)=57.939     E(BOND)=93.367     E(ANGL)=139.831    |
 | E(IMPR)=42.976     E(VDW )=23.444     E(CDIH)=15.980     E(NOE )=52.451     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=520.189         E(kin)=201.672       temperature=251.514    |
 | Etotal =318.517    grad(E)=54.447     E(BOND)=72.616     E(ANGL)=120.983    |
 | E(IMPR)=38.038     E(VDW )=15.023     E(CDIH)=12.190     E(NOE )=59.667     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00606     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=519.904         E(kin)=201.672       temperature=251.514    |
 | Etotal =318.232    grad(E)=54.484     E(BOND)=72.616     E(ANGL)=120.983    |
 | E(IMPR)=38.038     E(VDW )=14.738     E(CDIH)=12.190     E(NOE )=59.667     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=435.497         E(kin)=169.510       temperature=211.403    |
 | Etotal =265.987    grad(E)=46.268     E(BOND)=57.554     E(ANGL)=96.580     |
 | E(IMPR)=24.060     E(VDW )=10.270     E(CDIH)=14.512     E(NOE )=63.011     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05702     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=434.429         E(kin)=169.510       temperature=211.403    |
 | Etotal =264.919    grad(E)=46.235     E(BOND)=57.554     E(ANGL)=96.580     |
 | E(IMPR)=24.060     E(VDW )=9.203      E(CDIH)=14.512     E(NOE )=63.011     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=353.705         E(kin)=117.337       temperature=146.336    |
 | Etotal =236.368    grad(E)=43.230     E(BOND)=54.557     E(ANGL)=79.704     |
 | E(IMPR)=19.043     E(VDW )=8.940      E(CDIH)=9.286      E(NOE )=64.838     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975574     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=352.742         E(kin)=117.337       temperature=146.336    |
 | Etotal =235.405    grad(E)=43.231     E(BOND)=54.557     E(ANGL)=79.704     |
 | E(IMPR)=19.043     E(VDW )=7.977      E(CDIH)=9.286      E(NOE )=64.838     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=262.487         E(kin)=84.854        temperature=105.825    |
 | Etotal =177.633    grad(E)=32.051     E(BOND)=33.678     E(ANGL)=57.194     |
 | E(IMPR)=13.067     E(VDW )=2.364      E(CDIH)=13.136     E(NOE )=58.195     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05825     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =127.062    grad(E)=3.362      E(BOND)=4.730      E(ANGL)=22.638     |
 | E(IMPR)=3.712      E(VDW )=24.484     E(CDIH)=12.222     E(NOE )=59.276     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.818    grad(E)=1.284      E(BOND)=4.702      E(ANGL)=21.189     |
 | E(IMPR)=3.056      E(VDW )=22.615     E(CDIH)=11.335     E(NOE )=59.921     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.231    grad(E)=1.219      E(BOND)=4.790      E(ANGL)=20.568     |
 | E(IMPR)=2.970      E(VDW )=22.481     E(CDIH)=10.472     E(NOE )=59.950     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.046    grad(E)=0.859      E(BOND)=4.467      E(ANGL)=20.532     |
 | E(IMPR)=2.991      E(VDW )=21.638     E(CDIH)=10.655     E(NOE )=59.761     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.029    grad(E)=1.285      E(BOND)=4.257      E(ANGL)=20.597     |
 | E(IMPR)=3.117      E(VDW )=20.768     E(CDIH)=11.310     E(NOE )=58.981     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.685    grad(E)=1.071      E(BOND)=4.158      E(ANGL)=20.857     |
 | E(IMPR)=3.213      E(VDW )=19.307     E(CDIH)=11.699     E(NOE )=58.450     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.741    grad(E)=0.943      E(BOND)=4.009      E(ANGL)=21.072     |
 | E(IMPR)=3.276      E(VDW )=18.208     E(CDIH)=11.118     E(NOE )=59.060     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.013    grad(E)=0.798      E(BOND)=3.897      E(ANGL)=20.898     |
 | E(IMPR)=3.314      E(VDW )=17.769     E(CDIH)=10.950     E(NOE )=59.185     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.469    grad(E)=0.858      E(BOND)=3.911      E(ANGL)=20.725     |
 | E(IMPR)=3.358      E(VDW )=17.744     E(CDIH)=10.883     E(NOE )=58.848     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.880    grad(E)=0.783      E(BOND)=3.851      E(ANGL)=20.480     |
 | E(IMPR)=3.165      E(VDW )=17.387     E(CDIH)=10.603     E(NOE )=59.395     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.495    grad(E)=0.614      E(BOND)=3.547      E(ANGL)=20.260     |
 | E(IMPR)=3.112      E(VDW )=17.203     E(CDIH)=10.365     E(NOE )=60.007     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.076    grad(E)=0.599      E(BOND)=3.572      E(ANGL)=20.115     |
 | E(IMPR)=3.100      E(VDW )=16.925     E(CDIH)=10.283     E(NOE )=60.081     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.763    grad(E)=0.566      E(BOND)=3.552      E(ANGL)=19.949     |
 | E(IMPR)=3.088      E(VDW )=17.028     E(CDIH)=10.242     E(NOE )=59.903     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.526    grad(E)=0.509      E(BOND)=3.709      E(ANGL)=19.734     |
 | E(IMPR)=3.023      E(VDW )=17.122     E(CDIH)=10.452     E(NOE )=59.485     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.335    grad(E)=0.513      E(BOND)=3.842      E(ANGL)=19.719     |
 | E(IMPR)=3.071      E(VDW )=17.254     E(CDIH)=10.546     E(NOE )=58.902     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.122    grad(E)=0.424      E(BOND)=3.686      E(ANGL)=19.674     |
 | E(IMPR)=3.065      E(VDW )=16.917     E(CDIH)=10.815     E(NOE )=58.965     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.843    grad(E)=0.575      E(BOND)=3.571      E(ANGL)=19.711     |
 | E(IMPR)=3.075      E(VDW )=16.898     E(CDIH)=10.728     E(NOE )=58.860     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.566    grad(E)=0.465      E(BOND)=3.551      E(ANGL)=19.830     |
 | E(IMPR)=3.052      E(VDW )=16.752     E(CDIH)=10.868     E(NOE )=58.512     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.391    grad(E)=0.448      E(BOND)=3.642      E(ANGL)=19.796     |
 | E(IMPR)=3.128      E(VDW )=16.773     E(CDIH)=11.091     E(NOE )=57.961     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.247    grad(E)=0.354      E(BOND)=3.833      E(ANGL)=19.915     |
 | E(IMPR)=3.161      E(VDW )=16.884     E(CDIH)=11.227     E(NOE )=57.227     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.067    grad(E)=0.542      E(BOND)=3.733      E(ANGL)=19.979     |
 | E(IMPR)=3.174      E(VDW )=16.864     E(CDIH)=11.206     E(NOE )=57.112     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.846    grad(E)=0.353      E(BOND)=3.756      E(ANGL)=20.073     |
 | E(IMPR)=3.117      E(VDW )=16.664     E(CDIH)=11.462     E(NOE )=56.774     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.699    grad(E)=0.520      E(BOND)=3.832      E(ANGL)=20.168     |
 | E(IMPR)=3.171      E(VDW )=16.544     E(CDIH)=11.680     E(NOE )=56.304     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.509    grad(E)=0.328      E(BOND)=3.930      E(ANGL)=20.198     |
 | E(IMPR)=3.108      E(VDW )=16.653     E(CDIH)=11.686     E(NOE )=55.934     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.319    grad(E)=0.406      E(BOND)=3.793      E(ANGL)=20.009     |
 | E(IMPR)=3.086      E(VDW )=16.448     E(CDIH)=11.804     E(NOE )=56.180     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.179    grad(E)=0.374      E(BOND)=3.715      E(ANGL)=19.886     |
 | E(IMPR)=3.060      E(VDW )=16.279     E(CDIH)=11.826     E(NOE )=56.413     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.057    grad(E)=0.302      E(BOND)=3.712      E(ANGL)=19.750     |
 | E(IMPR)=2.994      E(VDW )=16.164     E(CDIH)=11.790     E(NOE )=56.647     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.987    grad(E)=0.236      E(BOND)=3.709      E(ANGL)=19.769     |
 | E(IMPR)=2.989      E(VDW )=16.119     E(CDIH)=11.727     E(NOE )=56.673     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.932    grad(E)=0.266      E(BOND)=3.747      E(ANGL)=19.830     |
 | E(IMPR)=2.989      E(VDW )=16.182     E(CDIH)=11.704     E(NOE )=56.480     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.867    grad(E)=0.246      E(BOND)=3.753      E(ANGL)=19.858     |
 | E(IMPR)=3.069      E(VDW )=16.296     E(CDIH)=11.570     E(NOE )=56.320     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.796    grad(E)=0.321      E(BOND)=3.653      E(ANGL)=19.861     |
 | E(IMPR)=3.062      E(VDW )=16.033     E(CDIH)=11.548     E(NOE )=56.639     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.703    grad(E)=0.213      E(BOND)=3.631      E(ANGL)=19.883     |
 | E(IMPR)=3.090      E(VDW )=15.835     E(CDIH)=11.539     E(NOE )=56.724     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.607    grad(E)=0.337      E(BOND)=3.777      E(ANGL)=19.900     |
 | E(IMPR)=3.109      E(VDW )=15.760     E(CDIH)=11.683     E(NOE )=56.378     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.510    grad(E)=0.331      E(BOND)=3.830      E(ANGL)=19.879     |
 | E(IMPR)=3.080      E(VDW )=15.607     E(CDIH)=11.662     E(NOE )=56.453     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.440    grad(E)=0.316      E(BOND)=3.758      E(ANGL)=19.724     |
 | E(IMPR)=3.074      E(VDW )=15.626     E(CDIH)=11.539     E(NOE )=56.718     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.347    grad(E)=0.371      E(BOND)=3.703      E(ANGL)=19.695     |
 | E(IMPR)=3.097      E(VDW )=15.515     E(CDIH)=11.584     E(NOE )=56.753     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.275    grad(E)=0.295      E(BOND)=3.658      E(ANGL)=19.730     |
 | E(IMPR)=3.075      E(VDW )=15.477     E(CDIH)=11.589     E(NOE )=56.746     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.209    grad(E)=0.281      E(BOND)=3.723      E(ANGL)=19.885     |
 | E(IMPR)=3.004      E(VDW )=15.505     E(CDIH)=11.504     E(NOE )=56.588     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.121    grad(E)=0.302      E(BOND)=3.780      E(ANGL)=19.813     |
 | E(IMPR)=3.001      E(VDW )=15.472     E(CDIH)=11.511     E(NOE )=56.543     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.073    grad(E)=0.161      E(BOND)=3.772      E(ANGL)=19.767     |
 | E(IMPR)=2.985      E(VDW )=15.369     E(CDIH)=11.567     E(NOE )=56.612     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.086 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.086  E(NOE)=  41.799

 NOEPRI: RMS diff. =   0.083,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.083,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.834294E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.676  Energy=    0.012 C=    1.000 Equil=  -70.065 Delta=   -6.389
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.963  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.799
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.813
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.81258     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.372385E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.512
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.511531     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.370
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.370216     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_9.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_9.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  894171781.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.17519      0.16966     -0.13383
         ang. mom. [amu A/ps]  :  12451.80673  37042.66696 -41336.89506
         kin. ener. [Kcal/mol] :      2.48760
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1639.346        E(kin)=859.818       temperature=1072.317   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2028.293        E(kin)=822.450       temperature=1025.715   |
 | Etotal =1205.843   grad(E)=62.315     E(BOND)=241.857    E(ANGL)=406.740    |
 | E(IMPR)=93.934     E(VDW )=10.464     E(CDIH)=157.672    E(NOE )=295.177    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1847.499        E(kin)=807.428       temperature=1006.980   |
 | Etotal =1040.071   grad(E)=57.681     E(BOND)=210.293    E(ANGL)=382.085    |
 | E(IMPR)=71.815     E(VDW )=13.705     E(CDIH)=106.895    E(NOE )=255.276    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1808.328        E(kin)=796.182       temperature=992.954    |
 | Etotal =1012.146   grad(E)=58.233     E(BOND)=227.336    E(ANGL)=379.046    |
 | E(IMPR)=96.239     E(VDW )=16.364     E(CDIH)=96.129     E(NOE )=197.032    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1787.681        E(kin)=811.911       temperature=1012.571   |
 | Etotal =975.769    grad(E)=58.662     E(BOND)=228.486    E(ANGL)=341.946    |
 | E(IMPR)=102.092    E(VDW )=19.097     E(CDIH)=91.832     E(NOE )=192.317    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1763.079        E(kin)=823.397       temperature=1026.896   |
 | Etotal =939.681    grad(E)=54.953     E(BOND)=200.169    E(ANGL)=365.528    |
 | E(IMPR)=79.164     E(VDW )=15.816     E(CDIH)=105.295    E(NOE )=173.709    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1768.303        E(kin)=766.788       temperature=956.296    |
 | Etotal =1001.515   grad(E)=56.502     E(BOND)=230.899    E(ANGL)=363.054    |
 | E(IMPR)=110.766    E(VDW )=16.716     E(CDIH)=105.760    E(NOE )=174.320    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1724.663        E(kin)=807.610       temperature=1007.207   |
 | Etotal =917.053    grad(E)=57.915     E(BOND)=233.785    E(ANGL)=352.455    |
 | E(IMPR)=64.225     E(VDW )=16.559     E(CDIH)=99.909     E(NOE )=150.121    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1728.538        E(kin)=757.280       temperature=944.438    |
 | Etotal =971.258    grad(E)=60.770     E(BOND)=251.919    E(ANGL)=355.000    |
 | E(IMPR)=87.406     E(VDW )=18.317     E(CDIH)=82.353     E(NOE )=176.263    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1722.463        E(kin)=747.739       temperature=932.539    |
 | Etotal =974.724    grad(E)=58.825     E(BOND)=228.617    E(ANGL)=381.121    |
 | E(IMPR)=91.973     E(VDW )=20.170     E(CDIH)=84.213     E(NOE )=168.630    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1712.754        E(kin)=824.628       temperature=1028.430   |
 | Etotal =888.126    grad(E)=56.059     E(BOND)=192.768    E(ANGL)=362.872    |
 | E(IMPR)=77.465     E(VDW )=21.534     E(CDIH)=81.804     E(NOE )=151.683    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1683.258        E(kin)=781.875       temperature=975.111    |
 | Etotal =901.383    grad(E)=56.319     E(BOND)=188.494    E(ANGL)=377.570    |
 | E(IMPR)=97.387     E(VDW )=16.762     E(CDIH)=86.791     E(NOE )=134.380    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1682.850        E(kin)=792.425       temperature=988.268    |
 | Etotal =890.425    grad(E)=55.700     E(BOND)=214.422    E(ANGL)=342.896    |
 | E(IMPR)=94.352     E(VDW )=16.497     E(CDIH)=80.319     E(NOE )=141.938    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1690.763        E(kin)=812.487       temperature=1013.289   |
 | Etotal =878.276    grad(E)=56.637     E(BOND)=198.695    E(ANGL)=377.898    |
 | E(IMPR)=86.678     E(VDW )=17.754     E(CDIH)=70.923     E(NOE )=126.329    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1673.387        E(kin)=824.672       temperature=1028.486   |
 | Etotal =848.715    grad(E)=56.470     E(BOND)=208.400    E(ANGL)=354.747    |
 | E(IMPR)=70.922     E(VDW )=16.053     E(CDIH)=70.112     E(NOE )=128.481    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1622.581        E(kin)=809.044       temperature=1008.995   |
 | Etotal =813.537    grad(E)=56.560     E(BOND)=210.022    E(ANGL)=322.983    |
 | E(IMPR)=77.128     E(VDW )=15.321     E(CDIH)=71.986     E(NOE )=116.097    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1675.807        E(kin)=753.437       temperature=939.645    |
 | Etotal =922.370    grad(E)=59.730     E(BOND)=245.019    E(ANGL)=380.258    |
 | E(IMPR)=64.061     E(VDW )=14.401     E(CDIH)=82.122     E(NOE )=136.507    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1685.164        E(kin)=820.713       temperature=1023.547   |
 | Etotal =864.452    grad(E)=57.075     E(BOND)=203.073    E(ANGL)=351.178    |
 | E(IMPR)=69.444     E(VDW )=15.907     E(CDIH)=94.606     E(NOE )=130.243    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1724.989        E(kin)=793.361       temperature=989.436    |
 | Etotal =931.628    grad(E)=58.072     E(BOND)=196.304    E(ANGL)=398.554    |
 | E(IMPR)=87.788     E(VDW )=15.853     E(CDIH)=87.569     E(NOE )=145.559    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1700.609        E(kin)=753.855       temperature=940.167    |
 | Etotal =946.754    grad(E)=60.683     E(BOND)=267.796    E(ANGL)=359.037    |
 | E(IMPR)=86.914     E(VDW )=15.759     E(CDIH)=102.547    E(NOE )=114.702    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1662.855        E(kin)=789.623       temperature=984.774    |
 | Etotal =873.232    grad(E)=58.397     E(BOND)=204.222    E(ANGL)=362.027    |
 | E(IMPR)=74.960     E(VDW )=17.572     E(CDIH)=110.689    E(NOE )=103.762    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1648.129        E(kin)=816.821       temperature=1018.694   |
 | Etotal =831.308    grad(E)=56.836     E(BOND)=209.779    E(ANGL)=309.882    |
 | E(IMPR)=101.697    E(VDW )=15.930     E(CDIH)=102.360    E(NOE )=91.659     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1650.227        E(kin)=832.715       temperature=1038.516   |
 | Etotal =817.512    grad(E)=57.414     E(BOND)=215.913    E(ANGL)=328.505    |
 | E(IMPR)=88.393     E(VDW )=15.983     E(CDIH)=96.604     E(NOE )=72.116     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1608.888        E(kin)=780.999       temperature=974.019    |
 | Etotal =827.889    grad(E)=55.912     E(BOND)=225.099    E(ANGL)=367.723    |
 | E(IMPR)=88.101     E(VDW )=16.957     E(CDIH)=95.508     E(NOE )=34.501     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1623.092        E(kin)=817.908       temperature=1020.050   |
 | Etotal =805.183    grad(E)=56.460     E(BOND)=202.701    E(ANGL)=355.387    |
 | E(IMPR)=85.893     E(VDW )=18.614     E(CDIH)=112.481    E(NOE )=30.107     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1603.253        E(kin)=808.947       temperature=1008.874   |
 | Etotal =794.306    grad(E)=54.122     E(BOND)=208.698    E(ANGL)=355.901    |
 | E(IMPR)=59.761     E(VDW )=21.299     E(CDIH)=100.028    E(NOE )=48.619     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1574.542        E(kin)=797.321       temperature=994.375    |
 | Etotal =777.220    grad(E)=54.277     E(BOND)=198.853    E(ANGL)=366.745    |
 | E(IMPR)=98.740     E(VDW )=22.282     E(CDIH)=60.171     E(NOE )=30.429     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1556.171        E(kin)=819.787       temperature=1022.394   |
 | Etotal =736.384    grad(E)=56.764     E(BOND)=193.722    E(ANGL)=352.354    |
 | E(IMPR)=78.431     E(VDW )=22.910     E(CDIH)=49.706     E(NOE )=39.260     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1573.020        E(kin)=813.418       temperature=1014.450   |
 | Etotal =759.601    grad(E)=55.286     E(BOND)=210.258    E(ANGL)=341.019    |
 | E(IMPR)=82.245     E(VDW )=23.776     E(CDIH)=64.954     E(NOE )=37.350     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1533.724        E(kin)=815.197       temperature=1016.668   |
 | Etotal =718.527    grad(E)=53.286     E(BOND)=184.608    E(ANGL)=366.418    |
 | E(IMPR)=66.184     E(VDW )=22.566     E(CDIH)=51.984     E(NOE )=26.768     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1551.551        E(kin)=803.992       temperature=1002.695   |
 | Etotal =747.558    grad(E)=53.844     E(BOND)=196.960    E(ANGL)=346.287    |
 | E(IMPR)=106.894    E(VDW )=25.954     E(CDIH)=50.895     E(NOE )=20.568     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1565.662        E(kin)=781.232       temperature=974.309    |
 | Etotal =784.430    grad(E)=56.455     E(BOND)=190.955    E(ANGL)=384.689    |
 | E(IMPR)=105.216    E(VDW )=27.475     E(CDIH)=43.366     E(NOE )=32.730     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1589.206        E(kin)=830.561       temperature=1035.830   |
 | Etotal =758.645    grad(E)=54.981     E(BOND)=186.842    E(ANGL)=374.551    |
 | E(IMPR)=76.560     E(VDW )=32.539     E(CDIH)=41.716     E(NOE )=46.436     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1578.009        E(kin)=772.814       temperature=963.811    |
 | Etotal =805.194    grad(E)=56.782     E(BOND)=215.486    E(ANGL)=379.229    |
 | E(IMPR)=84.029     E(VDW )=39.417     E(CDIH)=47.949     E(NOE )=39.084     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1575.044        E(kin)=799.234       temperature=996.761    |
 | Etotal =775.810    grad(E)=56.103     E(BOND)=212.421    E(ANGL)=352.425    |
 | E(IMPR)=78.135     E(VDW )=46.492     E(CDIH)=50.384     E(NOE )=35.953     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1584.172        E(kin)=789.112       temperature=984.137    |
 | Etotal =795.059    grad(E)=58.048     E(BOND)=229.705    E(ANGL)=351.650    |
 | E(IMPR)=79.968     E(VDW )=54.620     E(CDIH)=47.442     E(NOE )=31.674     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1634.089        E(kin)=754.432       temperature=940.885    |
 | Etotal =879.657    grad(E)=60.063     E(BOND)=232.359    E(ANGL)=436.994    |
 | E(IMPR)=83.274     E(VDW )=55.861     E(CDIH)=54.995     E(NOE )=16.174     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1589.845        E(kin)=767.604       temperature=957.314    |
 | Etotal =822.241    grad(E)=58.299     E(BOND)=224.672    E(ANGL)=363.560    |
 | E(IMPR)=91.838     E(VDW )=58.622     E(CDIH)=66.657     E(NOE )=16.892     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1604.546        E(kin)=781.848       temperature=975.078    |
 | Etotal =822.698    grad(E)=57.348     E(BOND)=226.013    E(ANGL)=353.972    |
 | E(IMPR)=87.727     E(VDW )=61.629     E(CDIH)=75.205     E(NOE )=18.151     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1595.793        E(kin)=789.744       temperature=984.925    |
 | Etotal =806.048    grad(E)=56.690     E(BOND)=231.538    E(ANGL)=332.816    |
 | E(IMPR)=103.191    E(VDW )=66.883     E(CDIH)=49.229     E(NOE )=22.392     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1622.764        E(kin)=781.379       temperature=974.493    |
 | Etotal =841.385    grad(E)=59.680     E(BOND)=259.270    E(ANGL)=344.772    |
 | E(IMPR)=85.397     E(VDW )=65.639     E(CDIH)=53.859     E(NOE )=32.449     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1662.363        E(kin)=799.990       temperature=997.703    |
 | Etotal =862.373    grad(E)=59.453     E(BOND)=240.745    E(ANGL)=375.514    |
 | E(IMPR)=89.641     E(VDW )=67.827     E(CDIH)=59.307     E(NOE )=29.339     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1633.916        E(kin)=808.854       temperature=1008.758   |
 | Etotal =825.061    grad(E)=57.307     E(BOND)=224.760    E(ANGL)=377.092    |
 | E(IMPR)=91.701     E(VDW )=71.143     E(CDIH)=48.475     E(NOE )=11.891     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1631.455        E(kin)=751.746       temperature=937.536    |
 | Etotal =879.709    grad(E)=59.526     E(BOND)=243.662    E(ANGL)=383.925    |
 | E(IMPR)=108.378    E(VDW )=67.816     E(CDIH)=61.147     E(NOE )=14.781     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1673.621        E(kin)=820.553       temperature=1023.348   |
 | Etotal =853.068    grad(E)=57.452     E(BOND)=225.767    E(ANGL)=394.896    |
 | E(IMPR)=86.144     E(VDW )=64.138     E(CDIH)=67.887     E(NOE )=14.235     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1681.231        E(kin)=751.616       temperature=937.374    |
 | Etotal =929.616    grad(E)=62.297     E(BOND)=256.296    E(ANGL)=439.014    |
 | E(IMPR)=84.522     E(VDW )=60.622     E(CDIH)=68.960     E(NOE )=20.201     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1644.880        E(kin)=783.598       temperature=977.260    |
 | Etotal =861.282    grad(E)=60.767     E(BOND)=269.502    E(ANGL)=379.873    |
 | E(IMPR)=79.943     E(VDW )=56.975     E(CDIH)=56.232     E(NOE )=18.757     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1627.023        E(kin)=816.616       temperature=1018.438   |
 | Etotal =810.407    grad(E)=59.616     E(BOND)=228.151    E(ANGL)=379.886    |
 | E(IMPR)=67.259     E(VDW )=53.030     E(CDIH)=59.672     E(NOE )=22.409     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1618.587        E(kin)=788.916       temperature=983.892    |
 | Etotal =829.671    grad(E)=56.624     E(BOND)=202.105    E(ANGL)=428.835    |
 | E(IMPR)=81.995     E(VDW )=45.966     E(CDIH)=55.718     E(NOE )=15.052     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1632.354        E(kin)=857.372       temperature=1069.267   |
 | Etotal =774.982    grad(E)=57.047     E(BOND)=202.907    E(ANGL)=369.322    |
 | E(IMPR)=92.653     E(VDW )=42.041     E(CDIH)=51.801     E(NOE )=16.258     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1611.902        E(kin)=788.972       temperature=983.962    |
 | Etotal =822.930    grad(E)=60.238     E(BOND)=235.088    E(ANGL)=373.418    |
 | E(IMPR)=116.156    E(VDW )=36.408     E(CDIH)=49.603     E(NOE )=12.256     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1627.972        E(kin)=849.123       temperature=1058.979   |
 | Etotal =778.849    grad(E)=58.548     E(BOND)=208.660    E(ANGL)=351.936    |
 | E(IMPR)=117.325    E(VDW )=36.052     E(CDIH)=47.414     E(NOE )=17.462     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1597.100        E(kin)=771.069       temperature=961.634    |
 | Etotal =826.031    grad(E)=58.711     E(BOND)=227.757    E(ANGL)=414.116    |
 | E(IMPR)=84.024     E(VDW )=37.119     E(CDIH)=43.476     E(NOE )=19.540     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1586.866        E(kin)=823.982       temperature=1027.625   |
 | Etotal =762.884    grad(E)=57.823     E(BOND)=223.024    E(ANGL)=365.310    |
 | E(IMPR)=82.966     E(VDW )=34.355     E(CDIH)=41.171     E(NOE )=16.058     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1585.494        E(kin)=805.704       temperature=1004.829   |
 | Etotal =779.791    grad(E)=58.244     E(BOND)=226.863    E(ANGL)=363.254    |
 | E(IMPR)=102.269    E(VDW )=32.464     E(CDIH)=41.767     E(NOE )=13.175     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1562.333        E(kin)=819.722       temperature=1022.312   |
 | Etotal =742.611    grad(E)=58.361     E(BOND)=219.206    E(ANGL)=322.520    |
 | E(IMPR)=118.931    E(VDW )=29.188     E(CDIH)=40.240     E(NOE )=12.526     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1568.986        E(kin)=827.495       temperature=1032.006   |
 | Etotal =741.491    grad(E)=58.791     E(BOND)=200.298    E(ANGL)=380.855    |
 | E(IMPR)=77.215     E(VDW )=29.473     E(CDIH)=37.154     E(NOE )=16.495     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1579.076        E(kin)=834.531       temperature=1040.781   |
 | Etotal =744.545    grad(E)=59.150     E(BOND)=225.680    E(ANGL)=335.869    |
 | E(IMPR)=85.041     E(VDW )=28.399     E(CDIH)=45.452     E(NOE )=24.104     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1554.460        E(kin)=790.168       temperature=985.454    |
 | Etotal =764.292    grad(E)=59.625     E(BOND)=235.219    E(ANGL)=354.756    |
 | E(IMPR)=76.381     E(VDW )=30.814     E(CDIH)=47.673     E(NOE )=19.450     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1579.976        E(kin)=794.655       temperature=991.050    |
 | Etotal =785.321    grad(E)=60.185     E(BOND)=255.197    E(ANGL)=356.947    |
 | E(IMPR)=86.186     E(VDW )=27.988     E(CDIH)=39.066     E(NOE )=19.936     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1594.479        E(kin)=780.573       temperature=973.487    |
 | Etotal =813.906    grad(E)=59.961     E(BOND)=239.485    E(ANGL)=367.953    |
 | E(IMPR)=101.536    E(VDW )=27.375     E(CDIH)=47.363     E(NOE )=30.194     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1588.523        E(kin)=810.950       temperature=1011.372   |
 | Etotal =777.573    grad(E)=60.056     E(BOND)=211.477    E(ANGL)=382.841    |
 | E(IMPR)=83.721     E(VDW )=23.483     E(CDIH)=45.841     E(NOE )=30.210     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1562.025        E(kin)=794.534       temperature=990.899    |
 | Etotal =767.491    grad(E)=60.253     E(BOND)=226.984    E(ANGL)=359.102    |
 | E(IMPR)=97.741     E(VDW )=23.681     E(CDIH)=36.368     E(NOE )=23.615     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1593.623        E(kin)=780.132       temperature=972.937    |
 | Etotal =813.491    grad(E)=61.640     E(BOND)=233.375    E(ANGL)=399.513    |
 | E(IMPR)=99.300     E(VDW )=22.392     E(CDIH)=43.572     E(NOE )=15.340     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1584.848        E(kin)=757.850       temperature=945.148    |
 | Etotal =826.998    grad(E)=62.772     E(BOND)=274.796    E(ANGL)=382.775    |
 | E(IMPR)=76.203     E(VDW )=21.786     E(CDIH)=51.049     E(NOE )=20.388     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1583.421        E(kin)=759.879       temperature=947.679    |
 | Etotal =823.542    grad(E)=61.943     E(BOND)=236.490    E(ANGL)=399.628    |
 | E(IMPR)=103.871    E(VDW )=20.595     E(CDIH)=43.569     E(NOE )=19.388     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1606.186        E(kin)=830.556       temperature=1035.823   |
 | Etotal =775.630    grad(E)=58.404     E(BOND)=200.088    E(ANGL)=395.076    |
 | E(IMPR)=86.509     E(VDW )=17.708     E(CDIH)=45.664     E(NOE )=30.585     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1590.068        E(kin)=815.566       temperature=1017.129   |
 | Etotal =774.502    grad(E)=59.853     E(BOND)=235.161    E(ANGL)=354.430    |
 | E(IMPR)=93.669     E(VDW )=16.333     E(CDIH)=44.732     E(NOE )=30.177     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1597.762        E(kin)=819.486       temperature=1022.017   |
 | Etotal =778.276    grad(E)=61.255     E(BOND)=234.539    E(ANGL)=374.494    |
 | E(IMPR)=79.610     E(VDW )=15.191     E(CDIH)=38.605     E(NOE )=35.838     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1581.541        E(kin)=808.798       temperature=1008.688   |
 | Etotal =772.743    grad(E)=62.813     E(BOND)=269.309    E(ANGL)=330.731    |
 | E(IMPR)=84.293     E(VDW )=14.793     E(CDIH)=37.396     E(NOE )=36.222     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1579.824        E(kin)=839.219       temperature=1046.627   |
 | Etotal =740.605    grad(E)=60.317     E(BOND)=202.040    E(ANGL)=372.239    |
 | E(IMPR)=86.179     E(VDW )=16.856     E(CDIH)=43.613     E(NOE )=19.677     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1605.534        E(kin)=783.896       temperature=977.631    |
 | Etotal =821.638    grad(E)=62.577     E(BOND)=270.140    E(ANGL)=366.879    |
 | E(IMPR)=89.914     E(VDW )=19.051     E(CDIH)=61.432     E(NOE )=14.222     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1593.418        E(kin)=796.344       temperature=993.157    |
 | Etotal =797.074    grad(E)=60.792     E(BOND)=234.254    E(ANGL)=387.818    |
 | E(IMPR)=93.703     E(VDW )=20.130     E(CDIH)=46.786     E(NOE )=14.382     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1565.795        E(kin)=802.915       temperature=1001.352   |
 | Etotal =762.879    grad(E)=60.810     E(BOND)=226.327    E(ANGL)=342.464    |
 | E(IMPR)=88.741     E(VDW )=21.339     E(CDIH)=56.196     E(NOE )=27.813     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1560.783        E(kin)=759.136       temperature=946.753    |
 | Etotal =801.646    grad(E)=62.417     E(BOND)=258.589    E(ANGL)=374.838    |
 | E(IMPR)=93.091     E(VDW )=19.656     E(CDIH)=42.085     E(NOE )=13.388     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1557.522        E(kin)=800.859       temperature=998.788    |
 | Etotal =756.663    grad(E)=58.630     E(BOND)=219.192    E(ANGL)=360.633    |
 | E(IMPR)=102.921    E(VDW )=18.961     E(CDIH)=34.613     E(NOE )=20.342     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1533.932        E(kin)=808.883       temperature=1008.794   |
 | Etotal =725.050    grad(E)=59.532     E(BOND)=234.801    E(ANGL)=363.488    |
 | E(IMPR)=63.619     E(VDW )=18.670     E(CDIH)=29.213     E(NOE )=15.259     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1602.948        E(kin)=802.499       temperature=1000.832   |
 | Etotal =800.449    grad(E)=62.330     E(BOND)=251.684    E(ANGL)=409.059    |
 | E(IMPR)=64.040     E(VDW )=21.160     E(CDIH)=38.275     E(NOE )=16.233     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1609.775        E(kin)=775.716       temperature=967.430    |
 | Etotal =834.059    grad(E)=62.431     E(BOND)=244.929    E(ANGL)=425.770    |
 | E(IMPR)=76.510     E(VDW )=21.081     E(CDIH)=39.845     E(NOE )=25.924     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1594.767        E(kin)=847.552       temperature=1057.020   |
 | Etotal =747.215    grad(E)=58.940     E(BOND)=232.964    E(ANGL)=348.331    |
 | E(IMPR)=82.553     E(VDW )=19.729     E(CDIH)=41.041     E(NOE )=22.597     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1581.715        E(kin)=793.985       temperature=990.214    |
 | Etotal =787.730    grad(E)=62.314     E(BOND)=233.549    E(ANGL)=393.834    |
 | E(IMPR)=72.690     E(VDW )=22.189     E(CDIH)=49.006     E(NOE )=16.461     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1586.001        E(kin)=814.717       temperature=1016.071   |
 | Etotal =771.283    grad(E)=59.364     E(BOND)=209.219    E(ANGL)=398.004    |
 | E(IMPR)=76.927     E(VDW )=22.911     E(CDIH)=42.487     E(NOE )=21.736     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1607.649        E(kin)=782.500       temperature=975.890    |
 | Etotal =825.149    grad(E)=64.923     E(BOND)=243.034    E(ANGL)=400.441    |
 | E(IMPR)=84.043     E(VDW )=25.442     E(CDIH)=49.389     E(NOE )=22.800     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1618.485        E(kin)=833.031       temperature=1038.910   |
 | Etotal =785.454    grad(E)=60.574     E(BOND)=240.681    E(ANGL)=357.161    |
 | E(IMPR)=68.344     E(VDW )=27.731     E(CDIH)=59.756     E(NOE )=31.782     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1573.920        E(kin)=799.367       temperature=996.927    |
 | Etotal =774.553    grad(E)=61.770     E(BOND)=247.664    E(ANGL)=376.975    |
 | E(IMPR)=75.765     E(VDW )=23.920     E(CDIH)=37.254     E(NOE )=12.974     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1565.932        E(kin)=798.193       temperature=995.463    |
 | Etotal =767.738    grad(E)=60.459     E(BOND)=211.397    E(ANGL)=380.453    |
 | E(IMPR)=102.038    E(VDW )=19.161     E(CDIH)=37.427     E(NOE )=17.262     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1600.875        E(kin)=809.813       temperature=1009.954   |
 | Etotal =791.062    grad(E)=59.577     E(BOND)=225.040    E(ANGL)=384.535    |
 | E(IMPR)=99.372     E(VDW )=17.704     E(CDIH)=44.108     E(NOE )=20.303     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1540.454        E(kin)=826.177       temperature=1030.362   |
 | Etotal =714.277    grad(E)=60.622     E(BOND)=238.681    E(ANGL)=321.329    |
 | E(IMPR)=88.804     E(VDW )=16.576     E(CDIH)=30.630     E(NOE )=18.257     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1550.979        E(kin)=778.198       temperature=970.526    |
 | Etotal =772.781    grad(E)=62.993     E(BOND)=245.709    E(ANGL)=391.590    |
 | E(IMPR)=76.294     E(VDW )=14.803     E(CDIH)=29.403     E(NOE )=14.981     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1583.542        E(kin)=842.199       temperature=1050.344   |
 | Etotal =741.343    grad(E)=60.921     E(BOND)=214.667    E(ANGL)=386.265    |
 | E(IMPR)=69.617     E(VDW )=14.374     E(CDIH)=33.830     E(NOE )=22.590     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1572.547        E(kin)=766.122       temperature=955.465    |
 | Etotal =806.425    grad(E)=64.946     E(BOND)=254.760    E(ANGL)=390.635    |
 | E(IMPR)=76.529     E(VDW )=19.500     E(CDIH)=37.307     E(NOE )=27.694     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1662.012        E(kin)=842.067       temperature=1050.179   |
 | Etotal =819.946    grad(E)=61.222     E(BOND)=200.795    E(ANGL)=437.770    |
 | E(IMPR)=92.975     E(VDW )=22.401     E(CDIH)=36.996     E(NOE )=29.008     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1637.093        E(kin)=802.747       temperature=1001.142   |
 | Etotal =834.346    grad(E)=65.473     E(BOND)=258.720    E(ANGL)=390.775    |
 | E(IMPR)=86.684     E(VDW )=21.486     E(CDIH)=49.264     E(NOE )=27.417     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1644.214        E(kin)=822.681       temperature=1026.002   |
 | Etotal =821.533    grad(E)=61.346     E(BOND)=258.905    E(ANGL)=368.767    |
 | E(IMPR)=84.394     E(VDW )=20.065     E(CDIH)=64.260     E(NOE )=25.142     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1613.532        E(kin)=806.448       temperature=1005.757   |
 | Etotal =807.084    grad(E)=64.642     E(BOND)=281.939    E(ANGL)=355.868    |
 | E(IMPR)=80.342     E(VDW )=19.016     E(CDIH)=39.869     E(NOE )=30.051     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1546.411        E(kin)=804.862       temperature=1003.779   |
 | Etotal =741.550    grad(E)=63.604     E(BOND)=244.837    E(ANGL)=365.935    |
 | E(IMPR)=70.379     E(VDW )=19.181     E(CDIH)=28.477     E(NOE )=12.740     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1554.441        E(kin)=832.940       temperature=1038.797   |
 | Etotal =721.501    grad(E)=59.823     E(BOND)=221.087    E(ANGL)=365.855    |
 | E(IMPR)=61.016     E(VDW )=18.376     E(CDIH)=33.087     E(NOE )=22.080     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1615.872        E(kin)=806.574       temperature=1005.915   |
 | Etotal =809.298    grad(E)=65.930     E(BOND)=256.340    E(ANGL)=402.199    |
 | E(IMPR)=64.310     E(VDW )=17.291     E(CDIH)=36.008     E(NOE )=33.151     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1581.408        E(kin)=810.858       temperature=1011.258   |
 | Etotal =770.550    grad(E)=62.373     E(BOND)=249.302    E(ANGL)=343.400    |
 | E(IMPR)=76.638     E(VDW )=19.304     E(CDIH)=40.645     E(NOE )=41.260     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1635.577        E(kin)=765.622       temperature=954.841    |
 | Etotal =869.956    grad(E)=66.908     E(BOND)=280.841    E(ANGL)=401.189    |
 | E(IMPR)=73.110     E(VDW )=20.481     E(CDIH)=61.530     E(NOE )=32.804     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1600.076        E(kin)=821.412       temperature=1024.420   |
 | Etotal =778.663    grad(E)=61.292     E(BOND)=246.605    E(ANGL)=372.391    |
 | E(IMPR)=72.087     E(VDW )=20.928     E(CDIH)=48.911     E(NOE )=17.742     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1592.684        E(kin)=825.687       temperature=1029.751   |
 | Etotal =766.997    grad(E)=63.407     E(BOND)=253.355    E(ANGL)=375.139    |
 | E(IMPR)=64.434     E(VDW )=20.556     E(CDIH)=46.794     E(NOE )=6.719      |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1579.150        E(kin)=798.075       temperature=995.316    |
 | Etotal =781.075    grad(E)=64.881     E(BOND)=227.545    E(ANGL)=398.260    |
 | E(IMPR)=76.498     E(VDW )=20.849     E(CDIH)=32.625     E(NOE )=25.298     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1563.109        E(kin)=815.619       temperature=1017.194   |
 | Etotal =747.491    grad(E)=64.764     E(BOND)=259.003    E(ANGL)=349.262    |
 | E(IMPR)=69.600     E(VDW )=20.004     E(CDIH)=39.294     E(NOE )=10.327     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1621.800        E(kin)=798.026       temperature=995.254    |
 | Etotal =823.775    grad(E)=66.367     E(BOND)=275.506    E(ANGL)=363.129    |
 | E(IMPR)=106.643    E(VDW )=20.776     E(CDIH)=35.562     E(NOE )=22.159     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1639.665        E(kin)=764.085       temperature=952.924    |
 | Etotal =875.581    grad(E)=65.187     E(BOND)=287.931    E(ANGL)=391.456    |
 | E(IMPR)=97.097     E(VDW )=24.082     E(CDIH)=35.321     E(NOE )=39.693     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1630.965        E(kin)=838.053       temperature=1045.173   |
 | Etotal =792.912    grad(E)=62.181     E(BOND)=237.125    E(ANGL)=367.693    |
 | E(IMPR)=94.469     E(VDW )=24.234     E(CDIH)=40.604     E(NOE )=28.787     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1594.747        E(kin)=780.904       temperature=973.900    |
 | Etotal =813.843    grad(E)=65.588     E(BOND)=285.344    E(ANGL)=356.960    |
 | E(IMPR)=92.805     E(VDW )=24.585     E(CDIH)=42.679     E(NOE )=11.471     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1611.476        E(kin)=785.697       temperature=979.878    |
 | Etotal =825.779    grad(E)=64.976     E(BOND)=226.526    E(ANGL)=441.467    |
 | E(IMPR)=70.518     E(VDW )=24.828     E(CDIH)=51.272     E(NOE )=11.168     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1593.608        E(kin)=820.503       temperature=1023.286   |
 | Etotal =773.105    grad(E)=65.004     E(BOND)=255.795    E(ANGL)=347.208    |
 | E(IMPR)=79.770     E(VDW )=28.540     E(CDIH)=43.813     E(NOE )=17.978     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1597.190        E(kin)=798.560       temperature=995.920    |
 | Etotal =798.630    grad(E)=64.743     E(BOND)=253.025    E(ANGL)=376.639    |
 | E(IMPR)=73.126     E(VDW )=29.630     E(CDIH)=45.962     E(NOE )=20.247     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1593.257        E(kin)=807.709       temperature=1007.330   |
 | Etotal =785.549    grad(E)=65.193     E(BOND)=251.531    E(ANGL)=381.456    |
 | E(IMPR)=66.631     E(VDW )=25.307     E(CDIH)=47.511     E(NOE )=13.112     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1574.742        E(kin)=775.953       temperature=967.725    |
 | Etotal =798.790    grad(E)=65.247     E(BOND)=228.684    E(ANGL)=383.190    |
 | E(IMPR)=105.059    E(VDW )=24.397     E(CDIH)=40.387     E(NOE )=17.072     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1584.989        E(kin)=785.456       temperature=979.578    |
 | Etotal =799.532    grad(E)=65.137     E(BOND)=251.626    E(ANGL)=380.920    |
 | E(IMPR)=89.143     E(VDW )=22.234     E(CDIH)=34.973     E(NOE )=20.637     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1583.386        E(kin)=807.067       temperature=1006.530   |
 | Etotal =776.318    grad(E)=63.953     E(BOND)=252.875    E(ANGL)=355.497    |
 | E(IMPR)=76.260     E(VDW )=24.414     E(CDIH)=34.464     E(NOE )=32.807     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1615.124        E(kin)=802.293       temperature=1000.575   |
 | Etotal =812.831    grad(E)=65.786     E(BOND)=273.672    E(ANGL)=383.464    |
 | E(IMPR)=74.275     E(VDW )=25.347     E(CDIH)=36.296     E(NOE )=19.776     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1637.485        E(kin)=807.908       temperature=1007.579   |
 | Etotal =829.576    grad(E)=63.086     E(BOND)=253.102    E(ANGL)=387.831    |
 | E(IMPR)=95.404     E(VDW )=25.461     E(CDIH)=39.523     E(NOE )=28.256     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1626.996        E(kin)=823.521       temperature=1027.050   |
 | Etotal =803.475    grad(E)=66.033     E(BOND)=254.290    E(ANGL)=373.080    |
 | E(IMPR)=83.787     E(VDW )=25.203     E(CDIH)=39.899     E(NOE )=27.215     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1612.305        E(kin)=759.048       temperature=946.642    |
 | Etotal =853.258    grad(E)=66.402     E(BOND)=286.062    E(ANGL)=389.763    |
 | E(IMPR)=93.382     E(VDW )=25.878     E(CDIH)=40.405     E(NOE )=17.767     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1618.905        E(kin)=796.519       temperature=993.374    |
 | Etotal =822.386    grad(E)=63.816     E(BOND)=266.797    E(ANGL)=381.791    |
 | E(IMPR)=70.521     E(VDW )=24.810     E(CDIH)=57.461     E(NOE )=21.005     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1625.060        E(kin)=849.875       temperature=1059.917   |
 | Etotal =775.186    grad(E)=64.275     E(BOND)=240.016    E(ANGL)=374.493    |
 | E(IMPR)=61.120     E(VDW )=25.697     E(CDIH)=59.429     E(NOE )=14.430     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1598.721        E(kin)=779.142       temperature=971.703    |
 | Etotal =819.579    grad(E)=63.218     E(BOND)=243.890    E(ANGL)=395.638    |
 | E(IMPR)=87.983     E(VDW )=25.666     E(CDIH)=47.411     E(NOE )=18.990     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1613.165        E(kin)=809.847       temperature=1009.996   |
 | Etotal =803.318    grad(E)=63.527     E(BOND)=274.933    E(ANGL)=371.917    |
 | E(IMPR)=64.329     E(VDW )=25.431     E(CDIH)=43.203     E(NOE )=23.506     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1602.625        E(kin)=807.625       temperature=1007.226   |
 | Etotal =795.000    grad(E)=62.496     E(BOND)=248.514    E(ANGL)=380.057    |
 | E(IMPR)=77.945     E(VDW )=25.746     E(CDIH)=39.705     E(NOE )=23.033     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1614.200        E(kin)=826.910       temperature=1031.276   |
 | Etotal =787.291    grad(E)=64.410     E(BOND)=216.749    E(ANGL)=415.136    |
 | E(IMPR)=73.170     E(VDW )=22.628     E(CDIH)=41.731     E(NOE )=17.877     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1587.988        E(kin)=775.115       temperature=966.680    |
 | Etotal =812.873    grad(E)=63.462     E(BOND)=264.953    E(ANGL)=376.396    |
 | E(IMPR)=87.379     E(VDW )=18.438     E(CDIH)=39.263     E(NOE )=26.445     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1599.964        E(kin)=806.018       temperature=1005.222   |
 | Etotal =793.946    grad(E)=61.949     E(BOND)=242.318    E(ANGL)=390.974    |
 | E(IMPR)=86.855     E(VDW )=18.725     E(CDIH)=39.993     E(NOE )=15.081     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1605.229        E(kin)=785.779       temperature=979.981    |
 | Etotal =819.450    grad(E)=65.144     E(BOND)=256.445    E(ANGL)=416.471    |
 | E(IMPR)=68.916     E(VDW )=19.891     E(CDIH)=45.264     E(NOE )=12.463     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1624.728        E(kin)=789.935       temperature=985.164    |
 | Etotal =834.792    grad(E)=63.597     E(BOND)=275.810    E(ANGL)=380.456    |
 | E(IMPR)=98.855     E(VDW )=20.805     E(CDIH)=42.866     E(NOE )=15.999     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1624.529        E(kin)=808.284       temperature=1008.047   |
 | Etotal =816.245    grad(E)=64.260     E(BOND)=270.834    E(ANGL)=375.116    |
 | E(IMPR)=93.007     E(VDW )=19.178     E(CDIH)=35.950     E(NOE )=22.160     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1636.927        E(kin)=808.795       temperature=1008.684   |
 | Etotal =828.132    grad(E)=65.005     E(BOND)=255.666    E(ANGL)=396.840    |
 | E(IMPR)=108.135    E(VDW )=18.604     E(CDIH)=28.042     E(NOE )=20.846     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1610.250        E(kin)=796.323       temperature=993.130    |
 | Etotal =813.928    grad(E)=64.457     E(BOND)=276.516    E(ANGL)=379.403    |
 | E(IMPR)=85.997     E(VDW )=19.037     E(CDIH)=37.312     E(NOE )=15.663     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1613.796        E(kin)=811.561       temperature=1012.134   |
 | Etotal =802.235    grad(E)=66.593     E(BOND)=264.123    E(ANGL)=382.958    |
 | E(IMPR)=82.538     E(VDW )=22.250     E(CDIH)=30.860     E(NOE )=19.507     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1625.364        E(kin)=789.173       temperature=984.213    |
 | Etotal =836.191    grad(E)=65.176     E(BOND)=263.302    E(ANGL)=404.698    |
 | E(IMPR)=91.135     E(VDW )=23.930     E(CDIH)=28.507     E(NOE )=24.620     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1628.313        E(kin)=837.160       temperature=1044.060   |
 | Etotal =791.153    grad(E)=62.425     E(BOND)=254.636    E(ANGL)=384.683    |
 | E(IMPR)=75.149     E(VDW )=24.585     E(CDIH)=34.541     E(NOE )=17.560     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1616.266        E(kin)=766.176       temperature=955.532    |
 | Etotal =850.090    grad(E)=62.549     E(BOND)=256.871    E(ANGL)=394.889    |
 | E(IMPR)=117.679    E(VDW )=27.198     E(CDIH)=34.747     E(NOE )=18.706     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1627.304        E(kin)=777.249       temperature=969.342    |
 | Etotal =850.055    grad(E)=66.222     E(BOND)=270.203    E(ANGL)=381.262    |
 | E(IMPR)=91.232     E(VDW )=30.953     E(CDIH)=41.187     E(NOE )=35.218     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1658.147        E(kin)=792.418       temperature=988.260    |
 | Etotal =865.729    grad(E)=65.319     E(BOND)=250.609    E(ANGL)=409.644    |
 | E(IMPR)=93.003     E(VDW )=32.704     E(CDIH)=45.311     E(NOE )=34.457     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1629.593        E(kin)=820.598       temperature=1023.405   |
 | Etotal =808.995    grad(E)=63.785     E(BOND)=258.366    E(ANGL)=358.439    |
 | E(IMPR)=94.781     E(VDW )=30.604     E(CDIH)=48.309     E(NOE )=18.494     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1651.627        E(kin)=805.995       temperature=1005.193   |
 | Etotal =845.632    grad(E)=65.954     E(BOND)=284.562    E(ANGL)=375.449    |
 | E(IMPR)=84.994     E(VDW )=26.821     E(CDIH)=48.102     E(NOE )=25.703     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1613.777        E(kin)=805.079       temperature=1004.050   |
 | Etotal =808.698    grad(E)=67.191     E(BOND)=266.605    E(ANGL)=366.397    |
 | E(IMPR)=84.674     E(VDW )=25.151     E(CDIH)=41.168     E(NOE )=24.702     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1618.501        E(kin)=760.683       temperature=948.682    |
 | Etotal =857.818    grad(E)=65.334     E(BOND)=280.450    E(ANGL)=410.947    |
 | E(IMPR)=79.919     E(VDW )=23.547     E(CDIH)=40.103     E(NOE )=22.852     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1620.895        E(kin)=814.605       temperature=1015.931   |
 | Etotal =806.290    grad(E)=64.781     E(BOND)=262.617    E(ANGL)=380.445    |
 | E(IMPR)=72.223     E(VDW )=25.943     E(CDIH)=46.655     E(NOE )=18.406     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1623.816        E(kin)=810.750       temperature=1011.122   |
 | Etotal =813.067    grad(E)=62.984     E(BOND)=265.428    E(ANGL)=355.988    |
 | E(IMPR)=82.968     E(VDW )=28.179     E(CDIH)=58.120     E(NOE )=22.385     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1649.288        E(kin)=795.833       temperature=992.519    |
 | Etotal =853.456    grad(E)=65.218     E(BOND)=285.369    E(ANGL)=376.694    |
 | E(IMPR)=75.206     E(VDW )=31.086     E(CDIH)=50.952     E(NOE )=34.149     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1672.805        E(kin)=777.480       temperature=969.631    |
 | Etotal =895.325    grad(E)=70.190     E(BOND)=267.018    E(ANGL)=414.748    |
 | E(IMPR)=113.258    E(VDW )=30.960     E(CDIH)=40.239     E(NOE )=29.102     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1672.468        E(kin)=857.030       temperature=1068.840   |
 | Etotal =815.438    grad(E)=64.929     E(BOND)=247.243    E(ANGL)=401.927    |
 | E(IMPR)=61.986     E(VDW )=31.799     E(CDIH)=50.437     E(NOE )=22.046     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1645.432        E(kin)=767.139       temperature=956.734    |
 | Etotal =878.293    grad(E)=65.102     E(BOND)=272.786    E(ANGL)=401.766    |
 | E(IMPR)=94.078     E(VDW )=33.232     E(CDIH)=62.538     E(NOE )=13.893     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1643.052        E(kin)=792.843       temperature=988.790    |
 | Etotal =850.209    grad(E)=63.565     E(BOND)=274.921    E(ANGL)=388.173    |
 | E(IMPR)=62.866     E(VDW )=35.904     E(CDIH)=54.904     E(NOE )=33.441     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1655.219        E(kin)=765.553       temperature=954.756    |
 | Etotal =889.665    grad(E)=63.763     E(BOND)=286.215    E(ANGL)=382.634    |
 | E(IMPR)=101.014    E(VDW )=38.593     E(CDIH)=49.842     E(NOE )=31.368     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1628.784        E(kin)=752.425       temperature=938.383    |
 | Etotal =876.359    grad(E)=67.652     E(BOND)=280.439    E(ANGL)=372.061    |
 | E(IMPR)=108.695    E(VDW )=38.072     E(CDIH)=41.758     E(NOE )=35.334     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1635.860        E(kin)=798.514       temperature=995.863    |
 | Etotal =837.345    grad(E)=65.167     E(BOND)=279.238    E(ANGL)=376.830    |
 | E(IMPR)=86.576     E(VDW )=38.534     E(CDIH)=35.405     E(NOE )=20.763     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1630.294        E(kin)=775.698       temperature=967.408    |
 | Etotal =854.596    grad(E)=67.112     E(BOND)=258.162    E(ANGL)=404.888    |
 | E(IMPR)=100.026    E(VDW )=38.171     E(CDIH)=30.556     E(NOE )=22.793     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1620.837        E(kin)=783.429       temperature=977.049    |
 | Etotal =837.409    grad(E)=65.601     E(BOND)=293.584    E(ANGL)=358.448    |
 | E(IMPR)=97.949     E(VDW )=39.380     E(CDIH)=25.672     E(NOE )=22.376     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1670.453        E(kin)=814.472       temperature=1015.765   |
 | Etotal =855.980    grad(E)=67.497     E(BOND)=283.550    E(ANGL)=382.464    |
 | E(IMPR)=91.336     E(VDW )=41.751     E(CDIH)=34.302     E(NOE )=22.577     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1634.718        E(kin)=820.150       temperature=1022.845   |
 | Etotal =814.568    grad(E)=65.585     E(BOND)=286.847    E(ANGL)=357.210    |
 | E(IMPR)=83.752     E(VDW )=42.222     E(CDIH)=25.468     E(NOE )=19.070     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1642.049        E(kin)=824.247       temperature=1027.955   |
 | Etotal =817.802    grad(E)=66.048     E(BOND)=304.011    E(ANGL)=361.669    |
 | E(IMPR)=71.769     E(VDW )=41.050     E(CDIH)=25.275     E(NOE )=14.027     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1628.107        E(kin)=779.996       temperature=972.767    |
 | Etotal =848.112    grad(E)=66.422     E(BOND)=264.927    E(ANGL)=403.600    |
 | E(IMPR)=86.559     E(VDW )=40.106     E(CDIH)=31.380     E(NOE )=21.539     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1635.797        E(kin)=805.048       temperature=1004.011   |
 | Etotal =830.749    grad(E)=65.643     E(BOND)=246.306    E(ANGL)=391.601    |
 | E(IMPR)=97.376     E(VDW )=37.883     E(CDIH)=32.960     E(NOE )=24.623     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1638.097        E(kin)=791.036       temperature=986.536    |
 | Etotal =847.061    grad(E)=67.168     E(BOND)=273.016    E(ANGL)=387.435    |
 | E(IMPR)=85.235     E(VDW )=36.139     E(CDIH)=30.247     E(NOE )=34.990     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1661.476        E(kin)=800.292       temperature=998.080    |
 | Etotal =861.184    grad(E)=67.104     E(BOND)=325.257    E(ANGL)=365.865    |
 | E(IMPR)=82.922     E(VDW )=32.847     E(CDIH)=31.264     E(NOE )=23.029     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1682.709        E(kin)=782.345       temperature=975.697    |
 | Etotal =900.364    grad(E)=67.997     E(BOND)=275.238    E(ANGL)=442.452    |
 | E(IMPR)=95.069     E(VDW )=31.264     E(CDIH)=33.030     E(NOE )=23.311     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1651.513        E(kin)=802.701       temperature=1001.084   |
 | Etotal =848.812    grad(E)=69.234     E(BOND)=303.704    E(ANGL)=375.723    |
 | E(IMPR)=85.232     E(VDW )=27.470     E(CDIH)=27.049     E(NOE )=29.634     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1666.781        E(kin)=769.160       temperature=959.253    |
 | Etotal =897.621    grad(E)=70.928     E(BOND)=290.500    E(ANGL)=416.627    |
 | E(IMPR)=96.004     E(VDW )=25.829     E(CDIH)=23.718     E(NOE )=44.943     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1652.044        E(kin)=761.275       temperature=949.420    |
 | Etotal =890.770    grad(E)=67.884     E(BOND)=278.149    E(ANGL)=423.589    |
 | E(IMPR)=107.221    E(VDW )=24.566     E(CDIH)=28.876     E(NOE )=28.369     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1621.313        E(kin)=790.448       temperature=985.803    |
 | Etotal =830.865    grad(E)=68.938     E(BOND)=285.010    E(ANGL)=370.972    |
 | E(IMPR)=84.286     E(VDW )=25.530     E(CDIH)=30.302     E(NOE )=34.765     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1640.895        E(kin)=786.324       temperature=980.659    |
 | Etotal =854.572    grad(E)=70.092     E(BOND)=296.078    E(ANGL)=373.153    |
 | E(IMPR)=81.096     E(VDW )=25.664     E(CDIH)=45.487     E(NOE )=33.095     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1686.818        E(kin)=816.966       temperature=1018.875   |
 | Etotal =869.851    grad(E)=66.262     E(BOND)=262.946    E(ANGL)=409.896    |
 | E(IMPR)=88.202     E(VDW )=27.004     E(CDIH)=60.836     E(NOE )=20.967     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1693.759        E(kin)=811.656       temperature=1012.252   |
 | Etotal =882.104    grad(E)=71.193     E(BOND)=320.135    E(ANGL)=381.357    |
 | E(IMPR)=77.591     E(VDW )=27.046     E(CDIH)=52.043     E(NOE )=23.932     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1655.453        E(kin)=768.662       temperature=958.633    |
 | Etotal =886.791    grad(E)=69.736     E(BOND)=340.890    E(ANGL)=372.782    |
 | E(IMPR)=82.869     E(VDW )=25.411     E(CDIH)=42.082     E(NOE )=22.757     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1622.310        E(kin)=807.493       temperature=1007.061   |
 | Etotal =814.817    grad(E)=66.013     E(BOND)=258.852    E(ANGL)=385.962    |
 | E(IMPR)=88.850     E(VDW )=25.477     E(CDIH)=31.469     E(NOE )=24.208     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1640.324        E(kin)=773.930       temperature=965.203    |
 | Etotal =866.394    grad(E)=70.343     E(BOND)=325.794    E(ANGL)=389.288    |
 | E(IMPR)=82.158     E(VDW )=24.710     E(CDIH)=34.351     E(NOE )=10.091     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1643.175        E(kin)=800.623       temperature=998.493    |
 | Etotal =842.551    grad(E)=67.278     E(BOND)=265.254    E(ANGL)=400.487    |
 | E(IMPR)=90.933     E(VDW )=22.816     E(CDIH)=44.863     E(NOE )=18.198     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1623.483        E(kin)=803.231       temperature=1001.745   |
 | Etotal =820.252    grad(E)=69.665     E(BOND)=300.928    E(ANGL)=365.221    |
 | E(IMPR)=79.441     E(VDW )=20.696     E(CDIH)=33.502     E(NOE )=20.464     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1631.745        E(kin)=762.255       temperature=950.643    |
 | Etotal =869.490    grad(E)=70.881     E(BOND)=308.134    E(ANGL)=408.546    |
 | E(IMPR)=83.727     E(VDW )=19.327     E(CDIH)=31.913     E(NOE )=17.842     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1640.382        E(kin)=819.709       temperature=1022.296   |
 | Etotal =820.672    grad(E)=67.830     E(BOND)=304.130    E(ANGL)=378.055    |
 | E(IMPR)=71.224     E(VDW )=18.228     E(CDIH)=22.293     E(NOE )=26.743     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1610.371        E(kin)=820.053       temperature=1022.724   |
 | Etotal =790.319    grad(E)=66.308     E(BOND)=264.700    E(ANGL)=379.323    |
 | E(IMPR)=83.866     E(VDW )=17.530     E(CDIH)=19.578     E(NOE )=25.321     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1609.188        E(kin)=752.876       temperature=938.945    |
 | Etotal =856.312    grad(E)=70.280     E(BOND)=301.638    E(ANGL)=389.663    |
 | E(IMPR)=94.030     E(VDW )=19.527     E(CDIH)=25.404     E(NOE )=26.050     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1609.675        E(kin)=799.966       temperature=997.673    |
 | Etotal =809.709    grad(E)=68.784     E(BOND)=275.286    E(ANGL)=366.897    |
 | E(IMPR)=100.580    E(VDW )=20.713     E(CDIH)=26.126     E(NOE )=20.106     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1624.002        E(kin)=790.895       temperature=986.361    |
 | Etotal =833.106    grad(E)=70.590     E(BOND)=321.462    E(ANGL)=368.698    |
 | E(IMPR)=81.567     E(VDW )=19.215     E(CDIH)=27.121     E(NOE )=15.043     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1621.769        E(kin)=812.604       temperature=1013.435   |
 | Etotal =809.165    grad(E)=66.512     E(BOND)=266.622    E(ANGL)=384.515    |
 | E(IMPR)=90.688     E(VDW )=20.774     E(CDIH)=29.436     E(NOE )=17.131     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1619.503        E(kin)=795.690       temperature=992.341    |
 | Etotal =823.812    grad(E)=68.381     E(BOND)=311.471    E(ANGL)=365.817    |
 | E(IMPR)=86.001     E(VDW )=21.706     E(CDIH)=19.516     E(NOE )=19.301     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1636.334        E(kin)=815.212       temperature=1016.688   |
 | Etotal =821.121    grad(E)=69.509     E(BOND)=304.103    E(ANGL)=378.375    |
 | E(IMPR)=79.718     E(VDW )=23.402     E(CDIH)=20.646     E(NOE )=14.876     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1647.770        E(kin)=799.191       temperature=996.706    |
 | Etotal =848.579    grad(E)=67.380     E(BOND)=284.740    E(ANGL)=380.275    |
 | E(IMPR)=114.379    E(VDW )=23.757     E(CDIH)=24.335     E(NOE )=21.094     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1648.085        E(kin)=782.283       temperature=975.620    |
 | Etotal =865.802    grad(E)=69.224     E(BOND)=304.220    E(ANGL)=394.184    |
 | E(IMPR)=101.369    E(VDW )=23.223     E(CDIH)=27.556     E(NOE )=15.251     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1634.156        E(kin)=835.220       temperature=1041.641   |
 | Etotal =798.935    grad(E)=66.017     E(BOND)=308.757    E(ANGL)=347.738    |
 | E(IMPR)=73.281     E(VDW )=21.624     E(CDIH)=35.351     E(NOE )=12.184     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1629.732        E(kin)=799.412       temperature=996.982    |
 | Etotal =830.320    grad(E)=65.457     E(BOND)=271.756    E(ANGL)=378.337    |
 | E(IMPR)=103.277    E(VDW )=20.889     E(CDIH)=33.232     E(NOE )=22.828     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1638.424        E(kin)=826.997       temperature=1031.385   |
 | Etotal =811.427    grad(E)=66.185     E(BOND)=290.558    E(ANGL)=363.203    |
 | E(IMPR)=83.288     E(VDW )=21.207     E(CDIH)=31.865     E(NOE )=21.307     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1621.794        E(kin)=832.630       temperature=1038.411   |
 | Etotal =789.163    grad(E)=65.595     E(BOND)=262.377    E(ANGL)=388.697    |
 | E(IMPR)=77.554     E(VDW )=20.554     E(CDIH)=21.424     E(NOE )=18.558     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1608.358        E(kin)=779.064       temperature=971.606    |
 | Etotal =829.294    grad(E)=68.438     E(BOND)=288.793    E(ANGL)=392.487    |
 | E(IMPR)=81.500     E(VDW )=21.503     E(CDIH)=28.511     E(NOE )=16.500     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1619.436        E(kin)=769.221       temperature=959.329    |
 | Etotal =850.216    grad(E)=67.814     E(BOND)=285.186    E(ANGL)=401.767    |
 | E(IMPR)=92.596     E(VDW )=21.555     E(CDIH)=31.937     E(NOE )=17.175     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1628.631        E(kin)=856.156       temperature=1067.751   |
 | Etotal =772.475    grad(E)=62.827     E(BOND)=270.325    E(ANGL)=347.842    |
 | E(IMPR)=75.695     E(VDW )=23.135     E(CDIH)=45.640     E(NOE )=9.839      |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1635.137        E(kin)=812.674       temperature=1013.522   |
 | Etotal =822.463    grad(E)=65.608     E(BOND)=281.750    E(ANGL)=374.905    |
 | E(IMPR)=85.565     E(VDW )=24.312     E(CDIH)=46.277     E(NOE )=9.654      |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1629.380        E(kin)=825.495       temperature=1029.512   |
 | Etotal =803.885    grad(E)=68.107     E(BOND)=278.468    E(ANGL)=378.903    |
 | E(IMPR)=71.062     E(VDW )=22.780     E(CDIH)=42.990     E(NOE )=9.681      |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1603.626        E(kin)=787.656       temperature=982.321    |
 | Etotal =815.970    grad(E)=65.712     E(BOND)=279.105    E(ANGL)=399.011    |
 | E(IMPR)=68.417     E(VDW )=19.567     E(CDIH)=34.738     E(NOE )=15.132     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1619.906        E(kin)=831.069       temperature=1036.463   |
 | Etotal =788.838    grad(E)=66.006     E(BOND)=248.483    E(ANGL)=384.749    |
 | E(IMPR)=92.743     E(VDW )=18.441     E(CDIH)=27.932     E(NOE )=16.490     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1620.605        E(kin)=799.045       temperature=996.525    |
 | Etotal =821.559    grad(E)=68.293     E(BOND)=291.415    E(ANGL)=381.288    |
 | E(IMPR)=79.566     E(VDW )=15.940     E(CDIH)=31.470     E(NOE )=21.881     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1606.894        E(kin)=805.465       temperature=1004.531   |
 | Etotal =801.430    grad(E)=65.741     E(BOND)=294.246    E(ANGL)=341.531    |
 | E(IMPR)=96.440     E(VDW )=17.037     E(CDIH)=35.331     E(NOE )=16.844     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1605.289        E(kin)=810.692       temperature=1011.051   |
 | Etotal =794.597    grad(E)=66.138     E(BOND)=296.208    E(ANGL)=345.859    |
 | E(IMPR)=88.566     E(VDW )=17.081     E(CDIH)=32.163     E(NOE )=14.719     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1585.499        E(kin)=791.679       temperature=987.338    |
 | Etotal =793.821    grad(E)=65.249     E(BOND)=265.256    E(ANGL)=389.575    |
 | E(IMPR)=81.354     E(VDW )=16.015     E(CDIH)=29.909     E(NOE )=11.711     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1601.162        E(kin)=847.492       temperature=1056.945   |
 | Etotal =753.671    grad(E)=64.213     E(BOND)=274.955    E(ANGL)=334.652    |
 | E(IMPR)=79.323     E(VDW )=15.670     E(CDIH)=29.646     E(NOE )=19.424     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1613.138        E(kin)=835.416       temperature=1041.885   |
 | Etotal =777.721    grad(E)=65.717     E(BOND)=288.755    E(ANGL)=341.677    |
 | E(IMPR)=97.943     E(VDW )=17.703     E(CDIH)=26.704     E(NOE )=4.939      |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1619.487        E(kin)=808.958       temperature=1008.888   |
 | Etotal =810.529    grad(E)=67.597     E(BOND)=268.717    E(ANGL)=400.977    |
 | E(IMPR)=87.144     E(VDW )=18.275     E(CDIH)=22.720     E(NOE )=12.697     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1649.049        E(kin)=815.048       temperature=1016.482   |
 | Etotal =834.001    grad(E)=67.670     E(BOND)=282.507    E(ANGL)=380.004    |
 | E(IMPR)=83.091     E(VDW )=21.582     E(CDIH)=35.604     E(NOE )=31.214     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1653.091        E(kin)=783.577       temperature=977.234    |
 | Etotal =869.514    grad(E)=68.076     E(BOND)=260.889    E(ANGL)=449.156    |
 | E(IMPR)=70.125     E(VDW )=19.516     E(CDIH)=36.471     E(NOE )=33.357     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1645.038        E(kin)=800.726       temperature=998.622    |
 | Etotal =844.311    grad(E)=68.144     E(BOND)=288.421    E(ANGL)=408.032    |
 | E(IMPR)=89.113     E(VDW )=19.956     E(CDIH)=25.624     E(NOE )=13.166     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1632.840        E(kin)=807.155       temperature=1006.639   |
 | Etotal =825.685    grad(E)=67.961     E(BOND)=256.857    E(ANGL)=428.209    |
 | E(IMPR)=75.357     E(VDW )=19.604     E(CDIH)=18.610     E(NOE )=27.048     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1621.820        E(kin)=793.733       temperature=989.900    |
 | Etotal =828.086    grad(E)=67.617     E(BOND)=253.047    E(ANGL)=437.359    |
 | E(IMPR)=69.160     E(VDW )=21.449     E(CDIH)=29.757     E(NOE )=17.314     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1627.024        E(kin)=784.904       temperature=978.889    |
 | Etotal =842.120    grad(E)=69.002     E(BOND)=262.642    E(ANGL)=419.115    |
 | E(IMPR)=87.306     E(VDW )=22.978     E(CDIH)=37.861     E(NOE )=12.219     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1624.406        E(kin)=819.629       temperature=1022.196   |
 | Etotal =804.778    grad(E)=67.253     E(BOND)=276.783    E(ANGL)=357.724    |
 | E(IMPR)=95.805     E(VDW )=24.726     E(CDIH)=36.483     E(NOE )=13.258     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1634.686        E(kin)=828.814       temperature=1033.651   |
 | Etotal =805.872    grad(E)=66.447     E(BOND)=283.816    E(ANGL)=371.281    |
 | E(IMPR)=84.463     E(VDW )=23.108     E(CDIH)=28.625     E(NOE )=14.578     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1634.243        E(kin)=817.058       temperature=1018.990   |
 | Etotal =817.185    grad(E)=66.402     E(BOND)=288.002    E(ANGL)=380.140    |
 | E(IMPR)=73.438     E(VDW )=23.375     E(CDIH)=28.251     E(NOE )=23.980     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1624.382        E(kin)=777.199       temperature=969.280    |
 | Etotal =847.183    grad(E)=67.340     E(BOND)=298.481    E(ANGL)=389.128    |
 | E(IMPR)=96.545     E(VDW )=23.081     E(CDIH)=20.909     E(NOE )=19.039     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1637.845        E(kin)=819.609       temperature=1022.171   |
 | Etotal =818.236    grad(E)=66.678     E(BOND)=287.300    E(ANGL)=379.753    |
 | E(IMPR)=70.284     E(VDW )=23.582     E(CDIH)=36.490     E(NOE )=20.827     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1649.735        E(kin)=790.375       temperature=985.712    |
 | Etotal =859.360    grad(E)=70.393     E(BOND)=312.001    E(ANGL)=393.714    |
 | E(IMPR)=78.457     E(VDW )=26.599     E(CDIH)=33.876     E(NOE )=14.714     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1670.088        E(kin)=803.912       temperature=1002.594   |
 | Etotal =866.176    grad(E)=70.570     E(BOND)=316.307    E(ANGL)=387.326    |
 | E(IMPR)=78.299     E(VDW )=28.207     E(CDIH)=38.513     E(NOE )=17.525     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1622.995        E(kin)=797.725       temperature=994.878    |
 | Etotal =825.270    grad(E)=69.599     E(BOND)=293.960    E(ANGL)=379.025    |
 | E(IMPR)=69.661     E(VDW )=25.436     E(CDIH)=37.628     E(NOE )=19.561     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1656.028        E(kin)=797.356       temperature=994.418    |
 | Etotal =858.672    grad(E)=68.715     E(BOND)=282.833    E(ANGL)=412.862    |
 | E(IMPR)=74.315     E(VDW )=25.371     E(CDIH)=34.779     E(NOE )=28.512     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1623.704        E(kin)=825.770       temperature=1029.855   |
 | Etotal =797.934    grad(E)=65.633     E(BOND)=241.859    E(ANGL)=397.831    |
 | E(IMPR)=62.265     E(VDW )=25.728     E(CDIH)=41.887     E(NOE )=28.364     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1646.053        E(kin)=782.514       temperature=975.908    |
 | Etotal =863.539    grad(E)=70.099     E(BOND)=311.344    E(ANGL)=401.227    |
 | E(IMPR)=58.024     E(VDW )=26.574     E(CDIH)=40.369     E(NOE )=26.001     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1659.664        E(kin)=806.395       temperature=1005.691   |
 | Etotal =853.269    grad(E)=69.481     E(BOND)=280.119    E(ANGL)=407.818    |
 | E(IMPR)=78.108     E(VDW )=28.636     E(CDIH)=35.810     E(NOE )=22.778     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1655.235        E(kin)=779.826       temperature=972.555    |
 | Etotal =875.409    grad(E)=69.688     E(BOND)=320.855    E(ANGL)=386.524    |
 | E(IMPR)=83.338     E(VDW )=28.926     E(CDIH)=32.938     E(NOE )=22.828     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1640.859        E(kin)=775.319       temperature=966.935    |
 | Etotal =865.540    grad(E)=70.024     E(BOND)=289.629    E(ANGL)=397.666    |
 | E(IMPR)=87.459     E(VDW )=28.069     E(CDIH)=37.229     E(NOE )=25.488     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1662.932        E(kin)=841.283       temperature=1049.202   |
 | Etotal =821.649    grad(E)=71.060     E(BOND)=311.288    E(ANGL)=344.338    |
 | E(IMPR)=77.665     E(VDW )=25.499     E(CDIH)=38.211     E(NOE )=24.649     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1674.393        E(kin)=775.879       temperature=967.633    |
 | Etotal =898.514    grad(E)=71.591     E(BOND)=348.872    E(ANGL)=384.103    |
 | E(IMPR)=93.007     E(VDW )=21.905     E(CDIH)=24.788     E(NOE )=25.840     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1634.889        E(kin)=824.338       temperature=1028.069   |
 | Etotal =810.551    grad(E)=65.465     E(BOND)=251.934    E(ANGL)=395.098    |
 | E(IMPR)=88.522     E(VDW )=19.111     E(CDIH)=31.054     E(NOE )=24.831     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1663.657        E(kin)=795.784       temperature=992.458    |
 | Etotal =867.874    grad(E)=68.743     E(BOND)=251.721    E(ANGL)=448.644    |
 | E(IMPR)=95.026     E(VDW )=15.722     E(CDIH)=31.961     E(NOE )=24.798     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1650.006        E(kin)=786.983       temperature=981.481    |
 | Etotal =863.023    grad(E)=66.636     E(BOND)=300.129    E(ANGL)=392.469    |
 | E(IMPR)=108.990    E(VDW )=14.285     E(CDIH)=32.094     E(NOE )=15.056     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1660.312        E(kin)=782.561       temperature=975.967    |
 | Etotal =877.751    grad(E)=70.127     E(BOND)=279.727    E(ANGL)=441.203    |
 | E(IMPR)=90.076     E(VDW )=14.775     E(CDIH)=36.305     E(NOE )=15.665     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1613.057        E(kin)=819.881       temperature=1022.510   |
 | Etotal =793.177    grad(E)=67.724     E(BOND)=295.436    E(ANGL)=353.988    |
 | E(IMPR)=75.180     E(VDW )=15.282     E(CDIH)=38.638     E(NOE )=14.653     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1638.177        E(kin)=762.536       temperature=950.993    |
 | Etotal =875.641    grad(E)=71.364     E(BOND)=348.636    E(ANGL)=356.178    |
 | E(IMPR)=90.799     E(VDW )=16.860     E(CDIH)=39.286     E(NOE )=23.882     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1621.754        E(kin)=814.476       temperature=1015.769   |
 | Etotal =807.278    grad(E)=68.341     E(BOND)=273.163    E(ANGL)=400.990    |
 | E(IMPR)=72.333     E(VDW )=16.056     E(CDIH)=25.925     E(NOE )=18.811     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1647.637        E(kin)=791.819       temperature=987.513    |
 | Etotal =855.818    grad(E)=70.425     E(BOND)=299.062    E(ANGL)=398.884    |
 | E(IMPR)=96.715     E(VDW )=15.020     E(CDIH)=23.030     E(NOE )=23.106     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1629.870        E(kin)=769.690       temperature=959.915    |
 | Etotal =860.180    grad(E)=70.505     E(BOND)=310.781    E(ANGL)=401.074    |
 | E(IMPR)=74.231     E(VDW )=15.152     E(CDIH)=37.135     E(NOE )=21.807     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1635.136        E(kin)=834.729       temperature=1041.028   |
 | Etotal =800.406    grad(E)=65.380     E(BOND)=272.081    E(ANGL)=365.198    |
 | E(IMPR)=91.101     E(VDW )=16.026     E(CDIH)=36.986     E(NOE )=19.015     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1614.521        E(kin)=749.423       temperature=934.639    |
 | Etotal =865.098    grad(E)=67.806     E(BOND)=271.542    E(ANGL)=419.972    |
 | E(IMPR)=107.237    E(VDW )=15.443     E(CDIH)=32.903     E(NOE )=18.001     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1607.752        E(kin)=816.610       temperature=1018.431   |
 | Etotal =791.142    grad(E)=66.235     E(BOND)=282.872    E(ANGL)=365.693    |
 | E(IMPR)=80.660     E(VDW )=15.751     E(CDIH)=32.919     E(NOE )=13.248     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1597.094        E(kin)=772.606       temperature=963.551    |
 | Etotal =824.488    grad(E)=65.585     E(BOND)=282.172    E(ANGL)=381.488    |
 | E(IMPR)=93.446     E(VDW )=17.381     E(CDIH)=26.664     E(NOE )=23.336     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1626.342        E(kin)=856.505       temperature=1068.185   |
 | Etotal =769.837    grad(E)=65.250     E(BOND)=243.475    E(ANGL)=378.211    |
 | E(IMPR)=91.036     E(VDW )=18.109     E(CDIH)=20.256     E(NOE )=18.750     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1622.184        E(kin)=794.163       temperature=990.437    |
 | Etotal =828.021    grad(E)=65.742     E(BOND)=286.864    E(ANGL)=399.994    |
 | E(IMPR)=77.289     E(VDW )=17.598     E(CDIH)=28.103     E(NOE )=18.171     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1585.863        E(kin)=778.834       temperature=971.319    |
 | Etotal =807.029    grad(E)=67.273     E(BOND)=257.144    E(ANGL)=413.528    |
 | E(IMPR)=73.509     E(VDW )=17.521     E(CDIH)=25.360     E(NOE )=19.967     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1626.127        E(kin)=755.743       temperature=942.521    |
 | Etotal =870.384    grad(E)=68.088     E(BOND)=308.311    E(ANGL)=425.533    |
 | E(IMPR)=71.404     E(VDW )=17.721     E(CDIH)=23.082     E(NOE )=24.333     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1608.842        E(kin)=766.489       temperature=955.923    |
 | Etotal =842.353    grad(E)=69.496     E(BOND)=299.864    E(ANGL)=388.243    |
 | E(IMPR)=94.011     E(VDW )=18.814     E(CDIH)=22.884     E(NOE )=18.538     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1627.330        E(kin)=815.316       temperature=1016.816   |
 | Etotal =812.014    grad(E)=65.031     E(BOND)=232.736    E(ANGL)=430.996    |
 | E(IMPR)=91.789     E(VDW )=19.784     E(CDIH)=28.678     E(NOE )=8.032      |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1604.045        E(kin)=804.424       temperature=1003.233   |
 | Etotal =799.621    grad(E)=61.521     E(BOND)=268.386    E(ANGL)=401.673    |
 | E(IMPR)=73.818     E(VDW )=19.581     E(CDIH)=19.342     E(NOE )=16.822     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1597.848        E(kin)=780.186       temperature=973.004    |
 | Etotal =817.662    grad(E)=68.023     E(BOND)=282.583    E(ANGL)=398.178    |
 | E(IMPR)=82.245     E(VDW )=18.853     E(CDIH)=21.945     E(NOE )=13.859     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1609.093        E(kin)=792.270       temperature=988.076    |
 | Etotal =816.823    grad(E)=65.011     E(BOND)=273.647    E(ANGL)=407.948    |
 | E(IMPR)=76.425     E(VDW )=18.212     E(CDIH)=26.524     E(NOE )=14.067     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1609.696        E(kin)=769.676       temperature=959.897    |
 | Etotal =840.020    grad(E)=66.200     E(BOND)=278.651    E(ANGL)=413.146    |
 | E(IMPR)=85.000     E(VDW )=17.173     E(CDIH)=28.293     E(NOE )=17.756     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1641.260        E(kin)=819.231       temperature=1021.700   |
 | Etotal =822.029    grad(E)=65.965     E(BOND)=297.594    E(ANGL)=361.773    |
 | E(IMPR)=92.857     E(VDW )=16.986     E(CDIH)=27.207     E(NOE )=25.612     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1625.954        E(kin)=815.587       temperature=1017.155   |
 | Etotal =810.367    grad(E)=66.541     E(BOND)=272.944    E(ANGL)=364.222    |
 | E(IMPR)=88.022     E(VDW )=16.612     E(CDIH)=32.691     E(NOE )=35.876     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1621.786        E(kin)=782.494       temperature=975.883    |
 | Etotal =839.292    grad(E)=68.644     E(BOND)=315.587    E(ANGL)=371.136    |
 | E(IMPR)=82.219     E(VDW )=15.696     E(CDIH)=32.366     E(NOE )=22.288     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1592.284        E(kin)=826.413       temperature=1030.657   |
 | Etotal =765.871    grad(E)=63.495     E(BOND)=257.651    E(ANGL)=372.603    |
 | E(IMPR)=61.231     E(VDW )=16.559     E(CDIH)=32.351     E(NOE )=25.475     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1603.675        E(kin)=802.279       temperature=1000.558   |
 | Etotal =801.396    grad(E)=64.645     E(BOND)=265.555    E(ANGL)=382.543    |
 | E(IMPR)=86.455     E(VDW )=16.746     E(CDIH)=35.310     E(NOE )=14.786     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1612.485        E(kin)=774.287       temperature=965.648    |
 | Etotal =838.198    grad(E)=68.154     E(BOND)=266.878    E(ANGL)=433.903    |
 | E(IMPR)=77.006     E(VDW )=14.742     E(CDIH)=34.407     E(NOE )=11.262     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1604.090        E(kin)=804.137       temperature=1002.875   |
 | Etotal =799.953    grad(E)=66.853     E(BOND)=289.175    E(ANGL)=367.595    |
 | E(IMPR)=82.181     E(VDW )=14.565     E(CDIH)=31.652     E(NOE )=14.785     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1596.661        E(kin)=788.421       temperature=983.275    |
 | Etotal =808.240    grad(E)=63.848     E(BOND)=265.605    E(ANGL)=390.491    |
 | E(IMPR)=78.563     E(VDW )=14.480     E(CDIH)=40.406     E(NOE )=18.695     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1602.356        E(kin)=831.520       temperature=1037.026   |
 | Etotal =770.836    grad(E)=63.711     E(BOND)=258.359    E(ANGL)=363.330    |
 | E(IMPR)=78.206     E(VDW )=15.355     E(CDIH)=38.559     E(NOE )=17.028     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1603.370        E(kin)=806.854       temperature=1006.264   |
 | Etotal =796.516    grad(E)=64.789     E(BOND)=278.301    E(ANGL)=364.642    |
 | E(IMPR)=78.121     E(VDW )=15.717     E(CDIH)=39.151     E(NOE )=20.585     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1611.457        E(kin)=793.543       temperature=989.663    |
 | Etotal =817.913    grad(E)=65.277     E(BOND)=251.572    E(ANGL)=398.824    |
 | E(IMPR)=94.034     E(VDW )=13.859     E(CDIH)=42.369     E(NOE )=17.255     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1610.303        E(kin)=782.425       temperature=975.797    |
 | Etotal =827.878    grad(E)=66.278     E(BOND)=303.937    E(ANGL)=368.142    |
 | E(IMPR)=75.723     E(VDW )=13.288     E(CDIH)=38.207     E(NOE )=28.580     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1595.466        E(kin)=854.383       temperature=1065.539   |
 | Etotal =741.084    grad(E)=63.747     E(BOND)=256.000    E(ANGL)=352.760    |
 | E(IMPR)=77.957     E(VDW )=13.087     E(CDIH)=30.743     E(NOE )=10.536     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1579.655        E(kin)=788.619       temperature=983.522    |
 | Etotal =791.036    grad(E)=66.380     E(BOND)=260.108    E(ANGL)=392.299    |
 | E(IMPR)=77.431     E(VDW )=13.137     E(CDIH)=27.491     E(NOE )=20.569     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1599.355        E(kin)=796.519       temperature=993.375    |
 | Etotal =802.835    grad(E)=67.416     E(BOND)=287.686    E(ANGL)=374.116    |
 | E(IMPR)=82.581     E(VDW )=14.497     E(CDIH)=28.691     E(NOE )=15.264     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1590.667        E(kin)=803.096       temperature=1001.576   |
 | Etotal =787.571    grad(E)=67.129     E(BOND)=324.061    E(ANGL)=332.522    |
 | E(IMPR)=68.607     E(VDW )=15.226     E(CDIH)=27.033     E(NOE )=20.123     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1598.106        E(kin)=808.618       temperature=1008.464   |
 | Etotal =789.488    grad(E)=65.942     E(BOND)=272.077    E(ANGL)=371.822    |
 | E(IMPR)=74.630     E(VDW )=16.520     E(CDIH)=29.614     E(NOE )=24.825     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1631.041        E(kin)=806.349       temperature=1005.633   |
 | Etotal =824.693    grad(E)=66.765     E(BOND)=267.743    E(ANGL)=414.540    |
 | E(IMPR)=74.449     E(VDW )=18.538     E(CDIH)=26.586     E(NOE )=22.836     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1596.515        E(kin)=792.147       temperature=987.922    |
 | Etotal =804.367    grad(E)=67.361     E(BOND)=283.169    E(ANGL)=380.062    |
 | E(IMPR)=79.176     E(VDW )=17.008     E(CDIH)=29.066     E(NOE )=15.887     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2812.811        E(kin)=803.773       temperature=1002.421   |
 | Etotal =2009.038   grad(E)=150.327    E(BOND)=263.148    E(ANGL)=986.268    |
 | E(IMPR)=688.809    E(VDW )=17.693     E(CDIH)=36.587     E(NOE )=16.533     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1791.838        E(kin)=817.169       temperature=1019.128   |
 | Etotal =974.669    grad(E)=100.508    E(BOND)=300.719    E(ANGL)=445.359    |
 | E(IMPR)=161.711    E(VDW )=16.302     E(CDIH)=26.765     E(NOE )=23.814     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1728.873        E(kin)=813.085       temperature=1014.035   |
 | Etotal =915.788    grad(E)=98.124     E(BOND)=279.231    E(ANGL)=426.723    |
 | E(IMPR)=149.729    E(VDW )=14.076     E(CDIH)=24.819     E(NOE )=21.209     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1715.057        E(kin)=824.745       temperature=1028.576   |
 | Etotal =890.312    grad(E)=95.073     E(BOND)=245.763    E(ANGL)=430.203    |
 | E(IMPR)=150.124    E(VDW )=13.340     E(CDIH)=32.523     E(NOE )=18.359     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1718.668        E(kin)=798.063       temperature=995.300    |
 | Etotal =920.605    grad(E)=95.637     E(BOND)=272.961    E(ANGL)=442.756    |
 | E(IMPR)=148.451    E(VDW )=13.123     E(CDIH)=32.382     E(NOE )=10.932     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1710.299        E(kin)=811.777       temperature=1012.404   |
 | Etotal =898.522    grad(E)=91.851     E(BOND)=286.700    E(ANGL)=447.967    |
 | E(IMPR)=100.727    E(VDW )=12.852     E(CDIH)=43.410     E(NOE )=6.867      |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1712.919        E(kin)=799.789       temperature=997.452    |
 | Etotal =913.130    grad(E)=98.780     E(BOND)=291.537    E(ANGL)=440.669    |
 | E(IMPR)=120.012    E(VDW )=13.003     E(CDIH)=34.319     E(NOE )=13.590     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1742.143        E(kin)=814.461       temperature=1015.750   |
 | Etotal =927.682    grad(E)=99.220     E(BOND)=277.740    E(ANGL)=464.342    |
 | E(IMPR)=122.175    E(VDW )=13.341     E(CDIH)=31.053     E(NOE )=19.031     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1725.680        E(kin)=823.804       temperature=1027.402   |
 | Etotal =901.876    grad(E)=99.769     E(BOND)=274.865    E(ANGL)=405.061    |
 | E(IMPR)=155.373    E(VDW )=12.685     E(CDIH)=36.669     E(NOE )=17.224     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1742.074        E(kin)=795.309       temperature=991.865    |
 | Etotal =946.765    grad(E)=102.336    E(BOND)=310.289    E(ANGL)=437.541    |
 | E(IMPR)=133.193    E(VDW )=12.828     E(CDIH)=32.043     E(NOE )=20.872     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1729.671        E(kin)=768.455       temperature=958.375    |
 | Etotal =961.216    grad(E)=99.284     E(BOND)=327.268    E(ANGL)=444.850    |
 | E(IMPR)=129.379    E(VDW )=12.915     E(CDIH)=24.612     E(NOE )=22.192     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1720.720        E(kin)=789.812       temperature=985.010    |
 | Etotal =930.908    grad(E)=96.281     E(BOND)=327.400    E(ANGL)=433.024    |
 | E(IMPR)=108.021    E(VDW )=14.386     E(CDIH)=25.320     E(NOE )=22.757     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1744.048        E(kin)=751.612       temperature=937.369    |
 | Etotal =992.435    grad(E)=107.078    E(BOND)=349.713    E(ANGL)=460.745    |
 | E(IMPR)=123.467    E(VDW )=16.459     E(CDIH)=24.302     E(NOE )=17.750     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1726.575        E(kin)=810.511       temperature=1010.825   |
 | Etotal =916.064    grad(E)=100.791    E(BOND)=293.955    E(ANGL)=422.343    |
 | E(IMPR)=126.778    E(VDW )=17.927     E(CDIH)=29.941     E(NOE )=25.120     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1730.196        E(kin)=776.746       temperature=968.714    |
 | Etotal =953.451    grad(E)=100.793    E(BOND)=296.230    E(ANGL)=483.430    |
 | E(IMPR)=105.457    E(VDW )=17.842     E(CDIH)=33.045     E(NOE )=17.446     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1725.018        E(kin)=790.742       temperature=986.170    |
 | Etotal =934.276    grad(E)=100.661    E(BOND)=371.255    E(ANGL)=421.819    |
 | E(IMPR)=85.821     E(VDW )=16.259     E(CDIH)=29.246     E(NOE )=9.876      |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1704.328        E(kin)=822.395       temperature=1025.646   |
 | Etotal =881.932    grad(E)=95.113     E(BOND)=285.578    E(ANGL)=460.818    |
 | E(IMPR)=79.762     E(VDW )=16.474     E(CDIH)=26.922     E(NOE )=12.379     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1734.569        E(kin)=781.328       temperature=974.429    |
 | Etotal =953.241    grad(E)=99.325     E(BOND)=316.578    E(ANGL)=452.142    |
 | E(IMPR)=111.200    E(VDW )=17.210     E(CDIH)=31.554     E(NOE )=24.557     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1730.311        E(kin)=835.204       temperature=1041.620   |
 | Etotal =895.107    grad(E)=95.275     E(BOND)=286.116    E(ANGL)=455.770    |
 | E(IMPR)=85.796     E(VDW )=17.831     E(CDIH)=34.573     E(NOE )=15.022     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1734.661        E(kin)=832.188       temperature=1037.859   |
 | Etotal =902.472    grad(E)=99.627     E(BOND)=290.543    E(ANGL)=444.532    |
 | E(IMPR)=100.630    E(VDW )=16.685     E(CDIH)=34.815     E(NOE )=15.268     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1725.425        E(kin)=758.675       temperature=946.178    |
 | Etotal =966.750    grad(E)=101.492    E(BOND)=320.831    E(ANGL)=474.689    |
 | E(IMPR)=100.755    E(VDW )=17.512     E(CDIH)=28.975     E(NOE )=23.987     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1734.381        E(kin)=801.290       temperature=999.325    |
 | Etotal =933.091    grad(E)=101.273    E(BOND)=288.344    E(ANGL)=475.641    |
 | E(IMPR)=98.710     E(VDW )=17.582     E(CDIH)=36.963     E(NOE )=15.851     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1733.578        E(kin)=796.094       temperature=992.844    |
 | Etotal =937.484    grad(E)=101.587    E(BOND)=334.293    E(ANGL)=438.111    |
 | E(IMPR)=93.821     E(VDW )=17.684     E(CDIH)=31.512     E(NOE )=22.063     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1751.984        E(kin)=807.723       temperature=1007.348   |
 | Etotal =944.261    grad(E)=105.829    E(BOND)=327.192    E(ANGL)=430.970    |
 | E(IMPR)=116.768    E(VDW )=17.605     E(CDIH)=37.285     E(NOE )=14.441     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1726.452        E(kin)=852.988       temperature=1063.800   |
 | Etotal =873.464    grad(E)=101.964    E(BOND)=261.915    E(ANGL)=445.095    |
 | E(IMPR)=100.205    E(VDW )=16.985     E(CDIH)=40.264     E(NOE )=8.999      |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1743.261        E(kin)=779.455       temperature=972.094    |
 | Etotal =963.805    grad(E)=108.696    E(BOND)=347.289    E(ANGL)=420.202    |
 | E(IMPR)=125.325    E(VDW )=17.407     E(CDIH)=35.691     E(NOE )=17.892     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1748.300        E(kin)=769.837       temperature=960.098    |
 | Etotal =978.463    grad(E)=103.447    E(BOND)=306.891    E(ANGL)=464.751    |
 | E(IMPR)=125.043    E(VDW )=16.683     E(CDIH)=36.566     E(NOE )=28.529     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1741.448        E(kin)=811.998       temperature=1012.679   |
 | Etotal =929.450    grad(E)=102.830    E(BOND)=337.882    E(ANGL)=406.645    |
 | E(IMPR)=114.906    E(VDW )=16.159     E(CDIH)=37.806     E(NOE )=16.053     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1742.584        E(kin)=776.318       temperature=968.181    |
 | Etotal =966.266    grad(E)=99.151     E(BOND)=324.787    E(ANGL)=449.084    |
 | E(IMPR)=121.332    E(VDW )=14.575     E(CDIH)=32.790     E(NOE )=23.698     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1716.596        E(kin)=776.139       temperature=967.957    |
 | Etotal =940.458    grad(E)=102.298    E(BOND)=314.618    E(ANGL)=437.635    |
 | E(IMPR)=121.455    E(VDW )=14.625     E(CDIH)=39.053     E(NOE )=13.071     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1707.226        E(kin)=786.665       temperature=981.085    |
 | Etotal =920.561    grad(E)=101.997    E(BOND)=325.482    E(ANGL)=419.276    |
 | E(IMPR)=106.971    E(VDW )=15.177     E(CDIH)=36.643     E(NOE )=17.013     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1745.639        E(kin)=757.441       temperature=944.638    |
 | Etotal =988.199    grad(E)=106.451    E(BOND)=283.512    E(ANGL)=498.606    |
 | E(IMPR)=140.273    E(VDW )=15.443     E(CDIH)=39.921     E(NOE )=10.443     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1750.591        E(kin)=806.184       temperature=1005.429   |
 | Etotal =944.407    grad(E)=104.593    E(BOND)=327.278    E(ANGL)=427.199    |
 | E(IMPR)=104.939    E(VDW )=14.599     E(CDIH)=46.665     E(NOE )=23.727     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1741.224        E(kin)=774.625       temperature=966.070    |
 | Etotal =966.598    grad(E)=108.126    E(BOND)=335.597    E(ANGL)=443.104    |
 | E(IMPR)=120.359    E(VDW )=14.692     E(CDIH)=37.433     E(NOE )=15.413     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1727.242        E(kin)=853.510       temperature=1064.450   |
 | Etotal =873.732    grad(E)=97.179     E(BOND)=277.391    E(ANGL)=427.620    |
 | E(IMPR)=100.921    E(VDW )=13.515     E(CDIH)=34.515     E(NOE )=19.770     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1733.815        E(kin)=841.372       temperature=1049.313   |
 | Etotal =892.443    grad(E)=100.668    E(BOND)=318.030    E(ANGL)=421.453    |
 | E(IMPR)=90.012     E(VDW )=13.535     E(CDIH)=29.412     E(NOE )=20.000     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1722.648        E(kin)=764.884       temperature=953.920    |
 | Etotal =957.765    grad(E)=104.360    E(BOND)=306.683    E(ANGL)=460.616    |
 | E(IMPR)=138.527    E(VDW )=14.026     E(CDIH)=22.384     E(NOE )=15.528     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1716.708        E(kin)=833.188       temperature=1039.106   |
 | Etotal =883.519    grad(E)=104.101    E(BOND)=277.981    E(ANGL)=419.430    |
 | E(IMPR)=125.823    E(VDW )=15.581     E(CDIH)=28.805     E(NOE )=15.900     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1734.637        E(kin)=836.223       temperature=1042.891   |
 | Etotal =898.413    grad(E)=103.227    E(BOND)=309.175    E(ANGL)=407.060    |
 | E(IMPR)=131.356    E(VDW )=15.792     E(CDIH)=25.170     E(NOE )=9.861      |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1720.763        E(kin)=801.369       temperature=999.423    |
 | Etotal =919.394    grad(E)=105.254    E(BOND)=292.454    E(ANGL)=460.523    |
 | E(IMPR)=106.469    E(VDW )=16.518     E(CDIH)=25.456     E(NOE )=17.975     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1726.475        E(kin)=801.613       temperature=999.727    |
 | Etotal =924.862    grad(E)=101.078    E(BOND)=328.901    E(ANGL)=423.265    |
 | E(IMPR)=113.954    E(VDW )=15.729     E(CDIH)=26.848     E(NOE )=16.164     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1730.525        E(kin)=806.208       temperature=1005.458   |
 | Etotal =924.318    grad(E)=105.193    E(BOND)=305.907    E(ANGL)=447.799    |
 | E(IMPR)=103.092    E(VDW )=16.079     E(CDIH)=36.078     E(NOE )=15.363     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1713.631        E(kin)=836.914       temperature=1043.752   |
 | Etotal =876.718    grad(E)=97.847     E(BOND)=307.164    E(ANGL)=397.365    |
 | E(IMPR)=114.264    E(VDW )=15.184     E(CDIH)=31.347     E(NOE )=11.395     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1712.433        E(kin)=825.215       temperature=1029.162   |
 | Etotal =887.219    grad(E)=100.839    E(BOND)=282.129    E(ANGL)=404.487    |
 | E(IMPR)=136.692    E(VDW )=14.335     E(CDIH)=28.391     E(NOE )=21.184     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1710.366        E(kin)=762.577       temperature=951.044    |
 | Etotal =947.789    grad(E)=106.071    E(BOND)=365.112    E(ANGL)=393.591    |
 | E(IMPR)=118.188    E(VDW )=14.331     E(CDIH)=37.020     E(NOE )=19.547     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1730.613        E(kin)=805.997       temperature=1005.195   |
 | Etotal =924.615    grad(E)=100.188    E(BOND)=272.733    E(ANGL)=484.895    |
 | E(IMPR)=92.048     E(VDW )=14.280     E(CDIH)=38.576     E(NOE )=22.085     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1740.745        E(kin)=787.711       temperature=982.390    |
 | Etotal =953.034    grad(E)=105.174    E(BOND)=312.302    E(ANGL)=460.094    |
 | E(IMPR)=102.402    E(VDW )=15.526     E(CDIH)=48.277     E(NOE )=14.434     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1724.590        E(kin)=804.046       temperature=1002.762   |
 | Etotal =920.544    grad(E)=101.233    E(BOND)=311.496    E(ANGL)=450.303    |
 | E(IMPR)=94.431     E(VDW )=16.182     E(CDIH)=34.673     E(NOE )=13.460     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1715.572        E(kin)=814.312       temperature=1015.565   |
 | Etotal =901.260    grad(E)=101.927    E(BOND)=326.812    E(ANGL)=418.405    |
 | E(IMPR)=89.633     E(VDW )=15.939     E(CDIH)=33.139     E(NOE )=17.330     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1712.826        E(kin)=795.763       temperature=992.432    |
 | Etotal =917.063    grad(E)=104.310    E(BOND)=328.861    E(ANGL)=431.886    |
 | E(IMPR)=97.141     E(VDW )=15.024     E(CDIH)=24.934     E(NOE )=19.216     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1716.269        E(kin)=828.064       temperature=1032.716   |
 | Etotal =888.205    grad(E)=99.673     E(BOND)=296.265    E(ANGL)=428.716    |
 | E(IMPR)=105.136    E(VDW )=15.274     E(CDIH)=24.423     E(NOE )=18.391     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1730.240        E(kin)=786.491       temperature=980.868    |
 | Etotal =943.749    grad(E)=103.272    E(BOND)=383.266    E(ANGL)=397.441    |
 | E(IMPR)=95.101     E(VDW )=15.108     E(CDIH)=32.418     E(NOE )=20.415     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1728.539        E(kin)=810.943       temperature=1011.363   |
 | Etotal =917.596    grad(E)=99.441     E(BOND)=311.056    E(ANGL)=439.069    |
 | E(IMPR)=100.219    E(VDW )=14.151     E(CDIH)=26.974     E(NOE )=26.127     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1703.863        E(kin)=781.176       temperature=974.239    |
 | Etotal =922.688    grad(E)=98.607     E(BOND)=336.171    E(ANGL)=437.142    |
 | E(IMPR)=83.111     E(VDW )=12.960     E(CDIH)=26.496     E(NOE )=26.807     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1721.233        E(kin)=822.495       temperature=1025.770   |
 | Etotal =898.738    grad(E)=100.433    E(BOND)=316.603    E(ANGL)=399.764    |
 | E(IMPR)=109.548    E(VDW )=12.067     E(CDIH)=29.766     E(NOE )=30.990     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1734.688        E(kin)=794.554       temperature=990.924    |
 | Etotal =940.134    grad(E)=101.782    E(BOND)=341.398    E(ANGL)=424.790    |
 | E(IMPR)=104.041    E(VDW )=13.663     E(CDIH)=34.113     E(NOE )=22.130     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1739.799        E(kin)=802.443       temperature=1000.763   |
 | Etotal =937.356    grad(E)=105.025    E(BOND)=336.423    E(ANGL)=422.720    |
 | E(IMPR)=113.467    E(VDW )=14.346     E(CDIH)=32.095     E(NOE )=18.305     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1711.476        E(kin)=813.846       temperature=1014.984   |
 | Etotal =897.630    grad(E)=97.644     E(BOND)=296.148    E(ANGL)=404.600    |
 | E(IMPR)=122.141    E(VDW )=15.364     E(CDIH)=36.322     E(NOE )=23.053     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1725.640        E(kin)=789.377       temperature=984.468    |
 | Etotal =936.263    grad(E)=103.567    E(BOND)=351.583    E(ANGL)=406.084    |
 | E(IMPR)=107.891    E(VDW )=15.252     E(CDIH)=30.884     E(NOE )=24.571     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1704.525        E(kin)=821.830       temperature=1024.941   |
 | Etotal =882.694    grad(E)=100.329    E(BOND)=325.175    E(ANGL)=399.559    |
 | E(IMPR)=98.916     E(VDW )=16.688     E(CDIH)=30.043     E(NOE )=12.313     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1692.773        E(kin)=821.116       temperature=1024.051   |
 | Etotal =871.657    grad(E)=94.725     E(BOND)=281.490    E(ANGL)=390.001    |
 | E(IMPR)=126.817    E(VDW )=17.459     E(CDIH)=34.243     E(NOE )=21.646     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1720.381        E(kin)=797.616       temperature=994.742    |
 | Etotal =922.765    grad(E)=105.782    E(BOND)=332.979    E(ANGL)=431.244    |
 | E(IMPR)=100.444    E(VDW )=18.908     E(CDIH)=28.224     E(NOE )=10.965     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1710.344        E(kin)=793.368       temperature=989.444    |
 | Etotal =916.976    grad(E)=103.049    E(BOND)=291.181    E(ANGL)=442.895    |
 | E(IMPR)=112.918    E(VDW )=18.951     E(CDIH)=30.442     E(NOE )=20.588     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1712.731        E(kin)=795.705       temperature=992.359    |
 | Etotal =917.027    grad(E)=101.974    E(BOND)=303.814    E(ANGL)=456.579    |
 | E(IMPR)=84.939     E(VDW )=18.589     E(CDIH)=29.860     E(NOE )=23.246     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1702.667        E(kin)=870.498       temperature=1085.637   |
 | Etotal =832.169    grad(E)=93.593     E(BOND)=288.986    E(ANGL)=373.812    |
 | E(IMPR)=98.643     E(VDW )=18.478     E(CDIH)=28.211     E(NOE )=24.039     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1726.843        E(kin)=819.170       temperature=1021.624   |
 | Etotal =907.673    grad(E)=100.394    E(BOND)=300.566    E(ANGL)=437.548    |
 | E(IMPR)=104.500    E(VDW )=17.024     E(CDIH)=35.295     E(NOE )=12.739     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1726.432        E(kin)=801.339       temperature=999.385    |
 | Etotal =925.093    grad(E)=106.942    E(BOND)=313.933    E(ANGL)=403.751    |
 | E(IMPR)=134.563    E(VDW )=16.107     E(CDIH)=35.242     E(NOE )=21.496     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1719.363        E(kin)=762.676       temperature=951.167    |
 | Etotal =956.687    grad(E)=102.476    E(BOND)=318.233    E(ANGL)=444.459    |
 | E(IMPR)=117.982    E(VDW )=15.686     E(CDIH)=33.310     E(NOE )=27.016     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1732.149        E(kin)=800.555       temperature=998.408    |
 | Etotal =931.594    grad(E)=101.850    E(BOND)=293.764    E(ANGL)=442.332    |
 | E(IMPR)=130.756    E(VDW )=17.039     E(CDIH)=33.176     E(NOE )=14.527     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1753.290        E(kin)=800.762       temperature=998.666    |
 | Etotal =952.528    grad(E)=107.510    E(BOND)=314.517    E(ANGL)=428.578    |
 | E(IMPR)=136.157    E(VDW )=17.839     E(CDIH)=32.137     E(NOE )=23.300     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1732.623        E(kin)=802.362       temperature=1000.662   |
 | Etotal =930.261    grad(E)=105.192    E(BOND)=283.404    E(ANGL)=436.965    |
 | E(IMPR)=124.281    E(VDW )=16.652     E(CDIH)=40.499     E(NOE )=28.459     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1756.491        E(kin)=786.852       temperature=981.318    |
 | Etotal =969.639    grad(E)=107.057    E(BOND)=295.693    E(ANGL)=499.563    |
 | E(IMPR)=103.022    E(VDW )=16.528     E(CDIH)=38.915     E(NOE )=15.919     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1717.305        E(kin)=804.621       temperature=1003.479   |
 | Etotal =912.684    grad(E)=100.431    E(BOND)=265.650    E(ANGL)=445.927    |
 | E(IMPR)=122.986    E(VDW )=16.384     E(CDIH)=38.109     E(NOE )=23.628     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1732.508        E(kin)=831.767       temperature=1037.334   |
 | Etotal =900.741    grad(E)=102.560    E(BOND)=304.473    E(ANGL)=412.018    |
 | E(IMPR)=109.011    E(VDW )=16.546     E(CDIH)=31.166     E(NOE )=27.526     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1725.408        E(kin)=794.416       temperature=990.752    |
 | Etotal =930.992    grad(E)=105.439    E(BOND)=319.175    E(ANGL)=422.107    |
 | E(IMPR)=110.332    E(VDW )=15.597     E(CDIH)=32.732     E(NOE )=31.048     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1744.165        E(kin)=811.605       temperature=1012.188   |
 | Etotal =932.561    grad(E)=105.035    E(BOND)=318.430    E(ANGL)=423.400    |
 | E(IMPR)=116.939    E(VDW )=15.725     E(CDIH)=33.437     E(NOE )=24.629     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1712.580        E(kin)=776.566       temperature=968.491    |
 | Etotal =936.014    grad(E)=105.078    E(BOND)=322.006    E(ANGL)=429.163    |
 | E(IMPR)=119.604    E(VDW )=16.930     E(CDIH)=29.307     E(NOE )=19.004     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1727.564        E(kin)=777.614       temperature=969.797    |
 | Etotal =949.950    grad(E)=104.926    E(BOND)=302.879    E(ANGL)=475.799    |
 | E(IMPR)=98.248     E(VDW )=16.206     E(CDIH)=31.223     E(NOE )=25.595     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1719.881        E(kin)=777.584       temperature=969.759    |
 | Etotal =942.297    grad(E)=102.729    E(BOND)=333.378    E(ANGL)=442.002    |
 | E(IMPR)=98.670     E(VDW )=17.064     E(CDIH)=32.206     E(NOE )=18.977     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1733.044        E(kin)=798.629       temperature=996.006    |
 | Etotal =934.415    grad(E)=100.044    E(BOND)=310.687    E(ANGL)=436.617    |
 | E(IMPR)=104.533    E(VDW )=17.461     E(CDIH)=34.702     E(NOE )=30.415     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1743.940        E(kin)=749.269       temperature=934.447    |
 | Etotal =994.671    grad(E)=104.928    E(BOND)=359.397    E(ANGL)=444.182    |
 | E(IMPR)=123.433    E(VDW )=18.924     E(CDIH)=32.929     E(NOE )=15.806     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1740.163        E(kin)=794.882       temperature=991.333    |
 | Etotal =945.281    grad(E)=100.418    E(BOND)=269.937    E(ANGL)=484.801    |
 | E(IMPR)=121.550    E(VDW )=18.763     E(CDIH)=33.886     E(NOE )=16.343     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1729.561        E(kin)=810.402       temperature=1010.688   |
 | Etotal =919.159    grad(E)=101.996    E(BOND)=299.285    E(ANGL)=437.491    |
 | E(IMPR)=104.164    E(VDW )=18.679     E(CDIH)=37.344     E(NOE )=22.196     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1716.708        E(kin)=795.661       temperature=992.305    |
 | Etotal =921.046    grad(E)=101.733    E(BOND)=312.810    E(ANGL)=432.787    |
 | E(IMPR)=107.932    E(VDW )=19.084     E(CDIH)=29.360     E(NOE )=19.074     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1726.200        E(kin)=854.209       temperature=1065.322   |
 | Etotal =871.991    grad(E)=100.823    E(BOND)=271.099    E(ANGL)=410.283    |
 | E(IMPR)=112.463    E(VDW )=20.326     E(CDIH)=36.226     E(NOE )=21.595     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1751.083        E(kin)=773.485       temperature=964.647    |
 | Etotal =977.598    grad(E)=103.694    E(BOND)=304.017    E(ANGL)=465.344    |
 | E(IMPR)=127.173    E(VDW )=20.134     E(CDIH)=35.803     E(NOE )=25.128     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1746.581        E(kin)=790.583       temperature=985.971    |
 | Etotal =955.998    grad(E)=103.035    E(BOND)=326.882    E(ANGL)=450.562    |
 | E(IMPR)=106.636    E(VDW )=19.298     E(CDIH)=33.208     E(NOE )=19.411     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1733.779        E(kin)=817.390       temperature=1019.404   |
 | Etotal =916.389    grad(E)=98.314     E(BOND)=291.618    E(ANGL)=427.680    |
 | E(IMPR)=113.270    E(VDW )=18.029     E(CDIH)=39.435     E(NOE )=26.356     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1765.064        E(kin)=835.166       temperature=1041.573   |
 | Etotal =929.898    grad(E)=101.306    E(BOND)=320.445    E(ANGL)=425.468    |
 | E(IMPR)=103.758    E(VDW )=18.073     E(CDIH)=34.032     E(NOE )=28.122     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1739.142        E(kin)=796.192       temperature=992.967    |
 | Etotal =942.950    grad(E)=104.668    E(BOND)=321.401    E(ANGL)=410.253    |
 | E(IMPR)=133.246    E(VDW )=15.800     E(CDIH)=37.345     E(NOE )=24.905     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1723.471        E(kin)=797.756       temperature=994.918    |
 | Etotal =925.714    grad(E)=105.831    E(BOND)=306.731    E(ANGL)=434.408    |
 | E(IMPR)=105.936    E(VDW )=16.133     E(CDIH)=40.352     E(NOE )=22.155     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1739.896        E(kin)=792.664       temperature=988.567    |
 | Etotal =947.232    grad(E)=105.205    E(BOND)=308.253    E(ANGL)=429.887    |
 | E(IMPR)=132.623    E(VDW )=15.993     E(CDIH)=35.893     E(NOE )=24.581     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1710.587        E(kin)=845.783       temperature=1054.814   |
 | Etotal =864.804    grad(E)=96.395     E(BOND)=302.841    E(ANGL)=377.351    |
 | E(IMPR)=115.837    E(VDW )=14.704     E(CDIH)=33.972     E(NOE )=20.099     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1716.076        E(kin)=848.602       temperature=1058.329   |
 | Etotal =867.475    grad(E)=97.797     E(BOND)=252.119    E(ANGL)=440.372    |
 | E(IMPR)=107.856    E(VDW )=15.188     E(CDIH)=39.536     E(NOE )=12.404     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1731.390        E(kin)=802.786       temperature=1001.191   |
 | Etotal =928.604    grad(E)=104.427    E(BOND)=355.507    E(ANGL)=398.291    |
 | E(IMPR)=103.680    E(VDW )=15.267     E(CDIH)=36.676     E(NOE )=19.182     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1739.233        E(kin)=819.923       temperature=1022.562   |
 | Etotal =919.311    grad(E)=101.772    E(BOND)=290.237    E(ANGL)=459.329    |
 | E(IMPR)=106.956    E(VDW )=16.047     E(CDIH)=31.343     E(NOE )=15.397     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1756.747        E(kin)=789.750       temperature=984.933    |
 | Etotal =966.997    grad(E)=106.226    E(BOND)=323.573    E(ANGL)=466.185    |
 | E(IMPR)=99.397     E(VDW )=16.183     E(CDIH)=30.815     E(NOE )=30.843     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1723.079        E(kin)=833.728       temperature=1039.779   |
 | Etotal =889.351    grad(E)=104.146    E(BOND)=268.628    E(ANGL)=443.611    |
 | E(IMPR)=114.199    E(VDW )=16.276     E(CDIH)=28.541     E(NOE )=18.095     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1729.215        E(kin)=806.840       temperature=1006.246   |
 | Etotal =922.375    grad(E)=105.673    E(BOND)=307.050    E(ANGL)=396.637    |
 | E(IMPR)=146.344    E(VDW )=16.391     E(CDIH)=31.910     E(NOE )=24.043     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1745.993        E(kin)=788.757       temperature=983.694    |
 | Etotal =957.236    grad(E)=104.957    E(BOND)=315.749    E(ANGL)=451.444    |
 | E(IMPR)=117.275    E(VDW )=17.200     E(CDIH)=30.871     E(NOE )=24.697     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1732.203        E(kin)=745.042       temperature=929.175    |
 | Etotal =987.161    grad(E)=108.665    E(BOND)=336.561    E(ANGL)=469.735    |
 | E(IMPR)=117.364    E(VDW )=15.391     E(CDIH)=28.401     E(NOE )=19.709     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1769.042        E(kin)=731.982       temperature=912.887    |
 | Etotal =1037.060   grad(E)=113.912    E(BOND)=341.856    E(ANGL)=492.376    |
 | E(IMPR)=129.412    E(VDW )=17.423     E(CDIH)=25.156     E(NOE )=30.837     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1740.034        E(kin)=852.582       temperature=1063.293   |
 | Etotal =887.452    grad(E)=100.536    E(BOND)=276.269    E(ANGL)=436.494    |
 | E(IMPR)=102.569    E(VDW )=17.920     E(CDIH)=30.012     E(NOE )=24.188     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1756.203        E(kin)=783.323       temperature=976.917    |
 | Etotal =972.880    grad(E)=108.193    E(BOND)=331.829    E(ANGL)=430.388    |
 | E(IMPR)=139.511    E(VDW )=20.561     E(CDIH)=30.477     E(NOE )=20.114     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1777.161        E(kin)=814.817       temperature=1016.195   |
 | Etotal =962.344    grad(E)=108.071    E(BOND)=334.552    E(ANGL)=434.327    |
 | E(IMPR)=118.921    E(VDW )=20.534     E(CDIH)=29.062     E(NOE )=24.947     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1763.755        E(kin)=824.848       temperature=1028.704   |
 | Etotal =938.907    grad(E)=107.867    E(BOND)=329.614    E(ANGL)=427.501    |
 | E(IMPR)=104.032    E(VDW )=20.717     E(CDIH)=28.395     E(NOE )=28.649     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1743.034        E(kin)=774.062       temperature=965.367    |
 | Etotal =968.973    grad(E)=102.081    E(BOND)=314.239    E(ANGL)=454.539    |
 | E(IMPR)=121.821    E(VDW )=23.035     E(CDIH)=28.960     E(NOE )=26.378     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1763.589        E(kin)=768.555       temperature=958.499    |
 | Etotal =995.034    grad(E)=106.636    E(BOND)=320.950    E(ANGL)=481.566    |
 | E(IMPR)=117.758    E(VDW )=22.897     E(CDIH)=28.620     E(NOE )=23.243     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1718.672        E(kin)=796.828       temperature=993.760    |
 | Etotal =921.844    grad(E)=101.283    E(BOND)=298.535    E(ANGL)=429.910    |
 | E(IMPR)=117.895    E(VDW )=20.499     E(CDIH)=25.077     E(NOE )=29.928     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1744.344        E(kin)=815.877       temperature=1017.516   |
 | Etotal =928.467    grad(E)=105.087    E(BOND)=320.112    E(ANGL)=433.853    |
 | E(IMPR)=112.850    E(VDW )=18.751     E(CDIH)=22.861     E(NOE )=20.040     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1740.522        E(kin)=768.199       temperature=958.055    |
 | Etotal =972.324    grad(E)=108.161    E(BOND)=309.604    E(ANGL)=477.745    |
 | E(IMPR)=117.978    E(VDW )=18.566     E(CDIH)=23.913     E(NOE )=24.517     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1736.500        E(kin)=824.970       temperature=1028.857   |
 | Etotal =911.530    grad(E)=103.634    E(BOND)=275.178    E(ANGL)=444.737    |
 | E(IMPR)=113.274    E(VDW )=21.084     E(CDIH)=30.457     E(NOE )=26.800     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1724.860        E(kin)=796.788       temperature=993.710    |
 | Etotal =928.072    grad(E)=100.369    E(BOND)=297.006    E(ANGL)=460.189    |
 | E(IMPR)=104.051    E(VDW )=21.336     E(CDIH)=35.593     E(NOE )=9.896      |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1769.463        E(kin)=764.031       temperature=952.857    |
 | Etotal =1005.433   grad(E)=107.178    E(BOND)=344.865    E(ANGL)=468.385    |
 | E(IMPR)=112.685    E(VDW )=21.447     E(CDIH)=43.702     E(NOE )=14.350     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1737.614        E(kin)=816.712       temperature=1018.558   |
 | Etotal =920.902    grad(E)=101.396    E(BOND)=276.553    E(ANGL)=462.634    |
 | E(IMPR)=102.417    E(VDW )=19.516     E(CDIH)=37.733     E(NOE )=22.049     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1741.000        E(kin)=766.061       temperature=955.389    |
 | Etotal =974.938    grad(E)=105.631    E(BOND)=290.033    E(ANGL)=496.865    |
 | E(IMPR)=124.826    E(VDW )=19.381     E(CDIH)=34.042     E(NOE )=9.792      |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1729.236        E(kin)=779.433       temperature=972.066    |
 | Etotal =949.803    grad(E)=104.515    E(BOND)=373.337    E(ANGL)=411.472    |
 | E(IMPR)=99.187     E(VDW )=18.873     E(CDIH)=32.623     E(NOE )=14.311     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1745.241        E(kin)=791.074       temperature=986.583    |
 | Etotal =954.167    grad(E)=108.053    E(BOND)=309.283    E(ANGL)=437.026    |
 | E(IMPR)=138.241    E(VDW )=20.827     E(CDIH)=26.807     E(NOE )=21.984     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1768.813        E(kin)=782.533       temperature=975.932    |
 | Etotal =986.281    grad(E)=110.458    E(BOND)=358.826    E(ANGL)=451.656    |
 | E(IMPR)=95.990     E(VDW )=21.080     E(CDIH)=42.588     E(NOE )=16.140     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1762.954        E(kin)=798.049       temperature=995.283    |
 | Etotal =964.905    grad(E)=104.337    E(BOND)=314.312    E(ANGL)=459.800    |
 | E(IMPR)=113.164    E(VDW )=21.821     E(CDIH)=44.135     E(NOE )=11.674     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1733.418        E(kin)=803.621       temperature=1002.232   |
 | Etotal =929.797    grad(E)=101.542    E(BOND)=297.803    E(ANGL)=449.841    |
 | E(IMPR)=108.819    E(VDW )=21.442     E(CDIH)=42.087     E(NOE )=9.805      |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1732.113        E(kin)=846.875       temperature=1056.175   |
 | Etotal =885.238    grad(E)=103.285    E(BOND)=233.972    E(ANGL)=460.228    |
 | E(IMPR)=118.414    E(VDW )=21.878     E(CDIH)=30.905     E(NOE )=19.841     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1731.486        E(kin)=787.952       temperature=982.690    |
 | Etotal =943.535    grad(E)=106.304    E(BOND)=347.558    E(ANGL)=418.604    |
 | E(IMPR)=109.031    E(VDW )=21.408     E(CDIH)=32.275     E(NOE )=14.659     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1744.925        E(kin)=814.610       temperature=1015.937   |
 | Etotal =930.315    grad(E)=105.496    E(BOND)=277.369    E(ANGL)=474.886    |
 | E(IMPR)=103.328    E(VDW )=21.489     E(CDIH)=38.052     E(NOE )=15.191     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1746.330        E(kin)=830.620       temperature=1035.903   |
 | Etotal =915.710    grad(E)=102.257    E(BOND)=296.989    E(ANGL)=431.394    |
 | E(IMPR)=107.374    E(VDW )=21.832     E(CDIH)=39.121     E(NOE )=18.999     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1765.470        E(kin)=752.516       temperature=938.496    |
 | Etotal =1012.954   grad(E)=108.109    E(BOND)=368.354    E(ANGL)=445.928    |
 | E(IMPR)=114.317    E(VDW )=21.462     E(CDIH)=41.568     E(NOE )=21.326     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1753.062        E(kin)=801.517       temperature=999.608    |
 | Etotal =951.545    grad(E)=106.165    E(BOND)=317.808    E(ANGL)=446.831    |
 | E(IMPR)=110.203    E(VDW )=22.091     E(CDIH)=34.800     E(NOE )=19.811     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1756.198        E(kin)=795.713       temperature=992.369    |
 | Etotal =960.485    grad(E)=103.373    E(BOND)=340.291    E(ANGL)=454.985    |
 | E(IMPR)=103.923    E(VDW )=22.071     E(CDIH)=22.907     E(NOE )=16.308     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1742.292        E(kin)=791.234       temperature=986.783    |
 | Etotal =951.058    grad(E)=106.230    E(BOND)=301.609    E(ANGL)=478.679    |
 | E(IMPR)=94.606     E(VDW )=21.094     E(CDIH)=27.424     E(NOE )=27.647     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1738.503        E(kin)=818.824       temperature=1021.192   |
 | Etotal =919.680    grad(E)=102.581    E(BOND)=314.711    E(ANGL)=433.584    |
 | E(IMPR)=96.876     E(VDW )=19.103     E(CDIH)=28.540     E(NOE )=26.867     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1756.269        E(kin)=827.042       temperature=1031.441   |
 | Etotal =929.226    grad(E)=103.005    E(BOND)=318.320    E(ANGL)=432.973    |
 | E(IMPR)=101.332    E(VDW )=18.604     E(CDIH)=30.381     E(NOE )=27.616     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1742.626        E(kin)=840.642       temperature=1048.402   |
 | Etotal =901.984    grad(E)=104.303    E(BOND)=310.907    E(ANGL)=415.923    |
 | E(IMPR)=103.889    E(VDW )=17.468     E(CDIH)=31.351     E(NOE )=22.447     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1723.189        E(kin)=790.466       temperature=985.826    |
 | Etotal =932.723    grad(E)=104.451    E(BOND)=325.704    E(ANGL)=428.465    |
 | E(IMPR)=115.721    E(VDW )=18.667     E(CDIH)=26.177     E(NOE )=17.989     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1741.066        E(kin)=769.645       temperature=959.859    |
 | Etotal =971.420    grad(E)=110.531    E(BOND)=373.008    E(ANGL)=436.295    |
 | E(IMPR)=97.613     E(VDW )=16.747     E(CDIH)=30.182     E(NOE )=17.576     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2932.160        E(kin)=762.765       temperature=951.279    |
 | Etotal =2169.395   grad(E)=127.600    E(BOND)=337.045    E(ANGL)=472.986    |
 | E(IMPR)=90.123     E(VDW )=10.466     E(CDIH)=1237.376   E(NOE )=21.398     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1587.952        E(kin)=725.130       temperature=904.343    |
 | Etotal =862.822    grad(E)=83.677     E(BOND)=218.458    E(ANGL)=369.646    |
 | E(IMPR)=104.638    E(VDW )=10.410     E(CDIH)=45.826     E(NOE )=113.845    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.951940     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1591.464        E(kin)=725.130       temperature=904.343    |
 | Etotal =866.333    grad(E)=83.678     E(BOND)=218.458    E(ANGL)=369.646    |
 | E(IMPR)=104.638    E(VDW )=13.921     E(CDIH)=45.826     E(NOE )=113.845    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1555.355        E(kin)=730.352       temperature=910.855    |
 | Etotal =825.002    grad(E)=78.850     E(BOND)=204.365    E(ANGL)=390.070    |
 | E(IMPR)=71.423     E(VDW )=14.575     E(CDIH)=80.757     E(NOE )=63.812     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01206     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1560.166        E(kin)=730.352       temperature=910.855    |
 | Etotal =829.814    grad(E)=78.850     E(BOND)=204.365    E(ANGL)=390.070    |
 | E(IMPR)=71.423     E(VDW )=19.386     E(CDIH)=80.757     E(NOE )=63.812     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1461.755        E(kin)=654.980       temperature=816.854    |
 | Etotal =806.775    grad(E)=82.457     E(BOND)=255.903    E(ANGL)=344.238    |
 | E(IMPR)=96.657     E(VDW )=25.839     E(CDIH)=16.772     E(NOE )=67.366     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.961005     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1470.636        E(kin)=654.980       temperature=816.854    |
 | Etotal =815.657    grad(E)=82.462     E(BOND)=255.903    E(ANGL)=344.238    |
 | E(IMPR)=96.657     E(VDW )=34.721     E(CDIH)=16.772     E(NOE )=67.366     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1389.547        E(kin)=682.089       temperature=850.664    |
 | Etotal =707.457    grad(E)=79.094     E(BOND)=191.521    E(ANGL)=339.842    |
 | E(IMPR)=71.162     E(VDW )=31.890     E(CDIH)=31.459     E(NOE )=41.583     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06333     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1400.550        E(kin)=682.089       temperature=850.664    |
 | Etotal =718.460    grad(E)=79.097     E(BOND)=191.521    E(ANGL)=339.842    |
 | E(IMPR)=71.162     E(VDW )=42.893     E(CDIH)=31.459     E(NOE )=41.583     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1316.065        E(kin)=581.841       temperature=725.640    |
 | Etotal =734.224    grad(E)=78.796     E(BOND)=191.560    E(ANGL)=326.305    |
 | E(IMPR)=83.175     E(VDW )=36.463     E(CDIH)=25.929     E(NOE )=70.791     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967520     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1328.477        E(kin)=581.841       temperature=725.640    |
 | Etotal =746.636    grad(E)=78.800     E(BOND)=191.560    E(ANGL)=326.305    |
 | E(IMPR)=83.175     E(VDW )=48.875     E(CDIH)=25.929     E(NOE )=70.791     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1243.920        E(kin)=564.799       temperature=704.386    |
 | Etotal =679.121    grad(E)=81.486     E(BOND)=205.232    E(ANGL)=273.843    |
 | E(IMPR)=97.777     E(VDW )=21.742     E(CDIH)=9.730      E(NOE )=70.797     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00627     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1250.267        E(kin)=564.799       temperature=704.386    |
 | Etotal =685.468    grad(E)=81.483     E(BOND)=205.232    E(ANGL)=273.843    |
 | E(IMPR)=97.777     E(VDW )=28.089     E(CDIH)=9.730      E(NOE )=70.797     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1136.978        E(kin)=544.924       temperature=679.599    |
 | Etotal =592.054    grad(E)=73.055     E(BOND)=190.009    E(ANGL)=234.677    |
 | E(IMPR)=62.923     E(VDW )=26.888     E(CDIH)=14.618     E(NOE )=62.940     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04554     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1144.887        E(kin)=544.924       temperature=679.599    |
 | Etotal =599.963    grad(E)=73.058     E(BOND)=190.009    E(ANGL)=234.677    |
 | E(IMPR)=62.923     E(VDW )=34.796     E(CDIH)=14.618     E(NOE )=62.940     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1108.917        E(kin)=471.371       temperature=587.868    |
 | Etotal =637.546    grad(E)=73.187     E(BOND)=172.577    E(ANGL)=282.620    |
 | E(IMPR)=68.864     E(VDW )=44.057     E(CDIH)=41.430     E(NOE )=27.999     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.979780     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1121.967        E(kin)=471.371       temperature=587.868    |
 | Etotal =650.596    grad(E)=73.204     E(BOND)=172.577    E(ANGL)=282.620    |
 | E(IMPR)=68.864     E(VDW )=57.107     E(CDIH)=41.430     E(NOE )=27.999     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=989.739         E(kin)=448.668       temperature=559.554    |
 | Etotal =541.071    grad(E)=68.415     E(BOND)=139.587    E(ANGL)=244.087    |
 | E(IMPR)=54.784     E(VDW )=26.185     E(CDIH)=17.135     E(NOE )=59.294     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01737     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=996.151         E(kin)=448.668       temperature=559.554    |
 | Etotal =547.483    grad(E)=68.427     E(BOND)=139.587    E(ANGL)=244.087    |
 | E(IMPR)=54.784     E(VDW )=32.597     E(CDIH)=17.135     E(NOE )=59.294     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=928.177         E(kin)=414.294       temperature=516.685    |
 | Etotal =513.882    grad(E)=66.833     E(BOND)=133.343    E(ANGL)=210.309    |
 | E(IMPR)=51.503     E(VDW )=29.705     E(CDIH)=37.506     E(NOE )=51.515     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03337     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=934.920         E(kin)=414.294       temperature=516.685    |
 | Etotal =520.625    grad(E)=66.847     E(BOND)=133.343    E(ANGL)=210.309    |
 | E(IMPR)=51.503     E(VDW )=36.449     E(CDIH)=37.506     E(NOE )=51.515     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=855.302         E(kin)=359.067       temperature=447.809    |
 | Etotal =496.235    grad(E)=68.065     E(BOND)=127.837    E(ANGL)=197.923    |
 | E(IMPR)=57.241     E(VDW )=32.187     E(CDIH)=16.569     E(NOE )=64.478     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995130     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=861.913         E(kin)=359.067       temperature=447.809    |
 | Etotal =502.846    grad(E)=68.076     E(BOND)=127.837    E(ANGL)=197.923    |
 | E(IMPR)=57.241     E(VDW )=38.798     E(CDIH)=16.569     E(NOE )=64.478     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=760.262         E(kin)=319.190       temperature=398.077    |
 | Etotal =441.072    grad(E)=61.630     E(BOND)=111.867    E(ANGL)=189.690    |
 | E(IMPR)=50.914     E(VDW )=21.259     E(CDIH)=28.525     E(NOE )=38.817     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995191     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=762.859         E(kin)=319.190       temperature=398.077    |
 | Etotal =443.669    grad(E)=61.633     E(BOND)=111.867    E(ANGL)=189.690    |
 | E(IMPR)=50.914     E(VDW )=23.856     E(CDIH)=28.525     E(NOE )=38.817     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=703.937         E(kin)=259.396       temperature=323.505    |
 | Etotal =444.541    grad(E)=64.392     E(BOND)=118.167    E(ANGL)=166.750    |
 | E(IMPR)=57.576     E(VDW )=26.678     E(CDIH)=17.857     E(NOE )=57.513     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.924299     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=707.951         E(kin)=259.396       temperature=323.505    |
 | Etotal =448.555    grad(E)=64.387     E(BOND)=118.167    E(ANGL)=166.750    |
 | E(IMPR)=57.576     E(VDW )=30.692     E(CDIH)=17.857     E(NOE )=57.513     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=599.998         E(kin)=232.830       temperature=290.373    |
 | Etotal =367.168    grad(E)=55.382     E(BOND)=93.230     E(ANGL)=146.714    |
 | E(IMPR)=35.546     E(VDW )=18.933     E(CDIH)=14.603     E(NOE )=58.143     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967909     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=601.103         E(kin)=232.830       temperature=290.373    |
 | Etotal =368.273    grad(E)=55.385     E(BOND)=93.230     E(ANGL)=146.714    |
 | E(IMPR)=35.546     E(VDW )=20.038     E(CDIH)=14.603     E(NOE )=58.143     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=524.377         E(kin)=194.915       temperature=243.088    |
 | Etotal =329.461    grad(E)=55.452     E(BOND)=67.931     E(ANGL)=132.291    |
 | E(IMPR)=40.693     E(VDW )=13.217     E(CDIH)=9.322      E(NOE )=66.009     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972351     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=524.416         E(kin)=194.915       temperature=243.088    |
 | Etotal =329.500    grad(E)=55.473     E(BOND)=67.931     E(ANGL)=132.291    |
 | E(IMPR)=40.693     E(VDW )=13.256     E(CDIH)=9.322      E(NOE )=66.009     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=432.503         E(kin)=159.614       temperature=199.061    |
 | Etotal =272.890    grad(E)=48.624     E(BOND)=59.971     E(ANGL)=94.598     |
 | E(IMPR)=28.978     E(VDW )=12.587     E(CDIH)=14.648     E(NOE )=62.106     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995307     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=432.157         E(kin)=159.614       temperature=199.061    |
 | Etotal =272.543    grad(E)=48.705     E(BOND)=59.971     E(ANGL)=94.598     |
 | E(IMPR)=28.978     E(VDW )=12.241     E(CDIH)=14.648     E(NOE )=62.106     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=348.409         E(kin)=116.648       temperature=145.477    |
 | Etotal =231.761    grad(E)=44.415     E(BOND)=50.259     E(ANGL)=73.821     |
 | E(IMPR)=24.719     E(VDW )=8.216      E(CDIH)=11.441     E(NOE )=63.306     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969847     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=347.174         E(kin)=116.648       temperature=145.477    |
 | Etotal =230.526    grad(E)=44.447     E(BOND)=50.259     E(ANGL)=73.821     |
 | E(IMPR)=24.719     E(VDW )=6.981      E(CDIH)=11.441     E(NOE )=63.306     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=260.625         E(kin)=82.200        temperature=102.515    |
 | Etotal =178.425    grad(E)=35.184     E(BOND)=30.204     E(ANGL)=57.551     |
 | E(IMPR)=16.575     E(VDW )=3.294      E(CDIH)=13.172     E(NOE )=57.628     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02515     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =129.709    grad(E)=3.570      E(BOND)=5.289      E(ANGL)=23.786     |
 | E(IMPR)=4.074      E(VDW )=29.230     E(CDIH)=11.404     E(NOE )=55.925     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.128    grad(E)=2.638      E(BOND)=4.388      E(ANGL)=23.514     |
 | E(IMPR)=3.787      E(VDW )=26.282     E(CDIH)=11.243     E(NOE )=55.914     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.856    grad(E)=1.412      E(BOND)=4.380      E(ANGL)=22.824     |
 | E(IMPR)=3.270      E(VDW )=24.736     E(CDIH)=11.461     E(NOE )=56.185     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.693    grad(E)=1.503      E(BOND)=4.536      E(ANGL)=22.529     |
 | E(IMPR)=3.030      E(VDW )=22.514     E(CDIH)=11.922     E(NOE )=56.163     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.914    grad(E)=1.273      E(BOND)=4.356      E(ANGL)=20.931     |
 | E(IMPR)=2.910      E(VDW )=21.087     E(CDIH)=12.756     E(NOE )=56.874     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.613    grad(E)=1.348      E(BOND)=4.296      E(ANGL)=20.328     |
 | E(IMPR)=2.796      E(VDW )=20.991     E(CDIH)=13.060     E(NOE )=56.143     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.888    grad(E)=0.789      E(BOND)=4.214      E(ANGL)=20.141     |
 | E(IMPR)=2.661      E(VDW )=20.946     E(CDIH)=12.771     E(NOE )=56.156     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.292    grad(E)=0.704      E(BOND)=3.960      E(ANGL)=20.021     |
 | E(IMPR)=2.743      E(VDW )=20.188     E(CDIH)=12.462     E(NOE )=56.919     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.720    grad(E)=1.076      E(BOND)=4.034      E(ANGL)=19.810     |
 | E(IMPR)=2.864      E(VDW )=19.707     E(CDIH)=12.765     E(NOE )=56.539     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.782    grad(E)=0.773      E(BOND)=3.793      E(ANGL)=20.290     |
 | E(IMPR)=2.995      E(VDW )=18.611     E(CDIH)=13.113     E(NOE )=55.980     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.161    grad(E)=0.913      E(BOND)=3.929      E(ANGL)=20.020     |
 | E(IMPR)=2.985      E(VDW )=18.230     E(CDIH)=12.762     E(NOE )=56.235     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.338    grad(E)=0.805      E(BOND)=4.110      E(ANGL)=19.963     |
 | E(IMPR)=3.122      E(VDW )=17.865     E(CDIH)=12.421     E(NOE )=55.859     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.834    grad(E)=0.658      E(BOND)=3.866      E(ANGL)=20.243     |
 | E(IMPR)=3.044      E(VDW )=17.466     E(CDIH)=12.188     E(NOE )=56.028     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.571    grad(E)=0.430      E(BOND)=3.756      E(ANGL)=20.153     |
 | E(IMPR)=2.941      E(VDW )=17.411     E(CDIH)=12.016     E(NOE )=56.293     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.359    grad(E)=0.453      E(BOND)=3.821      E(ANGL)=20.006     |
 | E(IMPR)=2.917      E(VDW )=17.138     E(CDIH)=12.270     E(NOE )=56.207     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.179    grad(E)=0.552      E(BOND)=3.776      E(ANGL)=19.781     |
 | E(IMPR)=2.883      E(VDW )=17.105     E(CDIH)=12.345     E(NOE )=56.289     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.983    grad(E)=0.539      E(BOND)=3.885      E(ANGL)=19.557     |
 | E(IMPR)=2.833      E(VDW )=17.106     E(CDIH)=12.201     E(NOE )=56.401     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.747    grad(E)=0.604      E(BOND)=4.185      E(ANGL)=19.252     |
 | E(IMPR)=2.875      E(VDW )=17.093     E(CDIH)=12.255     E(NOE )=56.087     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.584    grad(E)=0.564      E(BOND)=4.108      E(ANGL)=19.218     |
 | E(IMPR)=2.811      E(VDW )=16.853     E(CDIH)=12.219     E(NOE )=56.374     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.290    grad(E)=0.499      E(BOND)=3.759      E(ANGL)=19.632     |
 | E(IMPR)=2.791      E(VDW )=16.407     E(CDIH)=12.119     E(NOE )=56.582     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.019    grad(E)=0.585      E(BOND)=3.679      E(ANGL)=19.559     |
 | E(IMPR)=2.871      E(VDW )=16.245     E(CDIH)=12.080     E(NOE )=56.585     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.724    grad(E)=0.486      E(BOND)=3.701      E(ANGL)=19.443     |
 | E(IMPR)=2.912      E(VDW )=16.222     E(CDIH)=11.898     E(NOE )=56.547     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.630    grad(E)=0.258      E(BOND)=3.713      E(ANGL)=19.368     |
 | E(IMPR)=2.860      E(VDW )=16.166     E(CDIH)=11.855     E(NOE )=56.669     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.561    grad(E)=0.282      E(BOND)=3.737      E(ANGL)=19.518     |
 | E(IMPR)=2.898      E(VDW )=16.080     E(CDIH)=11.932     E(NOE )=56.396     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0001 -----------------------
 | Etotal =110.463    grad(E)=0.320      E(BOND)=3.755      E(ANGL)=19.684     |
 | E(IMPR)=2.919      E(VDW )=15.810     E(CDIH)=12.060     E(NOE )=56.235     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.369    grad(E)=0.271      E(BOND)=3.764      E(ANGL)=19.602     |
 | E(IMPR)=2.950      E(VDW )=15.961     E(CDIH)=11.889     E(NOE )=56.203     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.273    grad(E)=0.448      E(BOND)=3.812      E(ANGL)=19.615     |
 | E(IMPR)=2.926      E(VDW )=15.995     E(CDIH)=11.771     E(NOE )=56.155     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.136    grad(E)=0.338      E(BOND)=3.730      E(ANGL)=19.576     |
 | E(IMPR)=2.964      E(VDW )=15.987     E(CDIH)=11.736     E(NOE )=56.144     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.051    grad(E)=0.278      E(BOND)=3.709      E(ANGL)=19.661     |
 | E(IMPR)=2.920      E(VDW )=15.918     E(CDIH)=11.565     E(NOE )=56.278     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.980    grad(E)=0.264      E(BOND)=3.573      E(ANGL)=19.586     |
 | E(IMPR)=2.935      E(VDW )=15.950     E(CDIH)=11.534     E(NOE )=56.401     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.910    grad(E)=0.268      E(BOND)=3.577      E(ANGL)=19.478     |
 | E(IMPR)=2.914      E(VDW )=15.877     E(CDIH)=11.566     E(NOE )=56.498     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.854    grad(E)=0.254      E(BOND)=3.613      E(ANGL)=19.307     |
 | E(IMPR)=2.936      E(VDW )=15.970     E(CDIH)=11.513     E(NOE )=56.515     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0001 -----------------------
 | Etotal =109.774    grad(E)=0.255      E(BOND)=3.628      E(ANGL)=19.271     |
 | E(IMPR)=2.863      E(VDW )=15.932     E(CDIH)=11.425     E(NOE )=56.656     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.724    grad(E)=0.238      E(BOND)=3.620      E(ANGL)=19.291     |
 | E(IMPR)=2.898      E(VDW )=15.776     E(CDIH)=11.438     E(NOE )=56.701     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.695    grad(E)=0.188      E(BOND)=3.635      E(ANGL)=19.286     |
 | E(IMPR)=2.875      E(VDW )=15.797     E(CDIH)=11.486     E(NOE )=56.616     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.660    grad(E)=0.191      E(BOND)=3.592      E(ANGL)=19.417     |
 | E(IMPR)=2.900      E(VDW )=15.687     E(CDIH)=11.489     E(NOE )=56.576     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.622    grad(E)=0.186      E(BOND)=3.592      E(ANGL)=19.406     |
 | E(IMPR)=2.905      E(VDW )=15.586     E(CDIH)=11.476     E(NOE )=56.658     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.586    grad(E)=0.139      E(BOND)=3.623      E(ANGL)=19.438     |
 | E(IMPR)=2.942      E(VDW )=15.522     E(CDIH)=11.573     E(NOE )=56.487     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.550    grad(E)=0.232      E(BOND)=3.632      E(ANGL)=19.472     |
 | E(IMPR)=2.977      E(VDW )=15.459     E(CDIH)=11.754     E(NOE )=56.257     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.493    grad(E)=0.276      E(BOND)=3.641      E(ANGL)=19.548     |
 | E(IMPR)=2.979      E(VDW )=15.411     E(CDIH)=11.950     E(NOE )=55.964     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.083 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.083  E(NOE)=  41.637

 NOEPRI: RMS diff. =   0.083,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.083,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.829543E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.447  Energy=    0.013 C=    1.000 Equil=  -70.065 Delta=   -6.618
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.917  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.845
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.859
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.85881     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.365877E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.509
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.508687     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.370
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.369822     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_10.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_10.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  284196307.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.35673     -0.09012      0.19674
         ang. mom. [amu A/ps]  :  22472.99307 -47866.65091  70542.36067
         kin. ener. [Kcal/mol] :      5.59606
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1588.316        E(kin)=808.788       temperature=1008.676   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1942.450        E(kin)=752.780       temperature=938.825    |
 | Etotal =1189.671   grad(E)=56.864     E(BOND)=247.915    E(ANGL)=385.649    |
 | E(IMPR)=114.612    E(VDW )=10.370     E(CDIH)=145.142    E(NOE )=285.982    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1861.572        E(kin)=830.183       temperature=1035.359   |
 | Etotal =1031.389   grad(E)=55.501     E(BOND)=241.259    E(ANGL)=333.508    |
 | E(IMPR)=76.061     E(VDW )=13.253     E(CDIH)=98.301     E(NOE )=269.007    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1834.610        E(kin)=807.497       temperature=1007.065   |
 | Etotal =1027.113   grad(E)=55.950     E(BOND)=186.794    E(ANGL)=363.824    |
 | E(IMPR)=122.927    E(VDW )=16.112     E(CDIH)=105.276    E(NOE )=232.180    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1763.520        E(kin)=785.985       temperature=980.237    |
 | Etotal =977.535    grad(E)=55.038     E(BOND)=204.919    E(ANGL)=362.987    |
 | E(IMPR)=90.754     E(VDW )=18.612     E(CDIH)=79.110     E(NOE )=221.152    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1705.744        E(kin)=750.042       temperature=935.411    |
 | Etotal =955.702    grad(E)=55.372     E(BOND)=199.006    E(ANGL)=362.979    |
 | E(IMPR)=113.375    E(VDW )=17.516     E(CDIH)=84.959     E(NOE )=177.866    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1678.904        E(kin)=810.534       temperature=1010.853   |
 | Etotal =868.370    grad(E)=52.206     E(BOND)=166.727    E(ANGL)=332.409    |
 | E(IMPR)=110.781    E(VDW )=18.907     E(CDIH)=80.541     E(NOE )=159.006    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1641.643        E(kin)=810.576       temperature=1010.906   |
 | Etotal =831.067    grad(E)=53.750     E(BOND)=166.378    E(ANGL)=327.101    |
 | E(IMPR)=80.786     E(VDW )=18.014     E(CDIH)=100.040    E(NOE )=138.749    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1678.332        E(kin)=802.513       temperature=1000.850   |
 | Etotal =875.819    grad(E)=55.339     E(BOND)=198.313    E(ANGL)=388.548    |
 | E(IMPR)=85.906     E(VDW )=18.614     E(CDIH)=117.554    E(NOE )=66.884     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1633.115        E(kin)=819.284       temperature=1021.765   |
 | Etotal =813.831    grad(E)=53.624     E(BOND)=205.722    E(ANGL)=348.919    |
 | E(IMPR)=90.745     E(VDW )=19.196     E(CDIH)=97.607     E(NOE )=51.642     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1564.430        E(kin)=825.442       temperature=1029.445   |
 | Etotal =738.988    grad(E)=52.892     E(BOND)=168.409    E(ANGL)=352.451    |
 | E(IMPR)=83.238     E(VDW )=17.277     E(CDIH)=48.720     E(NOE )=68.893     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1576.017        E(kin)=811.526       temperature=1012.091   |
 | Etotal =764.491    grad(E)=52.573     E(BOND)=179.668    E(ANGL)=354.616    |
 | E(IMPR)=82.875     E(VDW )=17.267     E(CDIH)=81.627     E(NOE )=48.438     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1590.639        E(kin)=787.971       temperature=982.714    |
 | Etotal =802.668    grad(E)=55.296     E(BOND)=215.364    E(ANGL)=352.138    |
 | E(IMPR)=86.279     E(VDW )=17.220     E(CDIH)=82.237     E(NOE )=49.430     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1581.466        E(kin)=830.764       temperature=1036.083   |
 | Etotal =750.702    grad(E)=53.092     E(BOND)=175.260    E(ANGL)=346.487    |
 | E(IMPR)=104.919    E(VDW )=21.897     E(CDIH)=44.038     E(NOE )=58.100     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1593.082        E(kin)=811.724       temperature=1012.338   |
 | Etotal =781.358    grad(E)=53.530     E(BOND)=195.788    E(ANGL)=361.141    |
 | E(IMPR)=105.456    E(VDW )=26.078     E(CDIH)=35.967     E(NOE )=56.929     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1488.929        E(kin)=840.844       temperature=1048.655   |
 | Etotal =648.085    grad(E)=48.409     E(BOND)=156.436    E(ANGL)=324.870    |
 | E(IMPR)=74.910     E(VDW )=26.310     E(CDIH)=42.266     E(NOE )=23.293     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1526.233        E(kin)=782.016       temperature=975.287    |
 | Etotal =744.217    grad(E)=52.135     E(BOND)=165.457    E(ANGL)=376.263    |
 | E(IMPR)=94.320     E(VDW )=27.190     E(CDIH)=42.918     E(NOE )=38.069     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1545.188        E(kin)=773.247       temperature=964.351    |
 | Etotal =771.941    grad(E)=53.046     E(BOND)=183.964    E(ANGL)=372.629    |
 | E(IMPR)=98.340     E(VDW )=26.405     E(CDIH)=67.797     E(NOE )=22.806     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1552.140        E(kin)=811.161       temperature=1011.635   |
 | Etotal =740.979    grad(E)=53.195     E(BOND)=175.945    E(ANGL)=365.716    |
 | E(IMPR)=92.735     E(VDW )=22.325     E(CDIH)=47.068     E(NOE )=37.190     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1555.483        E(kin)=807.281       temperature=1006.796   |
 | Etotal =748.202    grad(E)=54.782     E(BOND)=191.142    E(ANGL)=325.176    |
 | E(IMPR)=87.571     E(VDW )=19.339     E(CDIH)=42.589     E(NOE )=82.386     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1577.344        E(kin)=814.167       temperature=1015.384   |
 | Etotal =763.178    grad(E)=50.165     E(BOND)=184.992    E(ANGL)=369.016    |
 | E(IMPR)=92.806     E(VDW )=18.396     E(CDIH)=47.494     E(NOE )=50.475     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1633.378        E(kin)=807.108       temperature=1006.581   |
 | Etotal =826.270    grad(E)=54.855     E(BOND)=194.749    E(ANGL)=408.517    |
 | E(IMPR)=110.785    E(VDW )=19.105     E(CDIH)=46.869     E(NOE )=46.244     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1545.747        E(kin)=810.773       temperature=1011.151   |
 | Etotal =734.974    grad(E)=53.723     E(BOND)=198.900    E(ANGL)=384.767    |
 | E(IMPR)=72.559     E(VDW )=15.936     E(CDIH)=39.702     E(NOE )=23.110     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1519.952        E(kin)=793.876       temperature=990.079    |
 | Etotal =726.076    grad(E)=53.272     E(BOND)=196.853    E(ANGL)=362.097    |
 | E(IMPR)=78.490     E(VDW )=16.131     E(CDIH)=35.542     E(NOE )=36.963     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1550.326        E(kin)=771.610       temperature=962.309    |
 | Etotal =778.716    grad(E)=53.952     E(BOND)=181.802    E(ANGL)=425.003    |
 | E(IMPR)=89.593     E(VDW )=20.344     E(CDIH)=49.737     E(NOE )=12.237     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1582.812        E(kin)=805.333       temperature=1004.367   |
 | Etotal =777.479    grad(E)=53.099     E(BOND)=199.217    E(ANGL)=376.559    |
 | E(IMPR)=108.322    E(VDW )=22.209     E(CDIH)=39.961     E(NOE )=31.212     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1514.351        E(kin)=812.664       temperature=1013.510   |
 | Etotal =701.687    grad(E)=49.907     E(BOND)=172.676    E(ANGL)=359.566    |
 | E(IMPR)=84.639     E(VDW )=21.214     E(CDIH)=32.089     E(NOE )=31.503     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1547.413        E(kin)=824.420       temperature=1028.171   |
 | Etotal =722.993    grad(E)=53.330     E(BOND)=207.311    E(ANGL)=340.673    |
 | E(IMPR)=67.648     E(VDW )=22.041     E(CDIH)=46.528     E(NOE )=38.792     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1579.683        E(kin)=824.988       temperature=1028.880   |
 | Etotal =754.694    grad(E)=50.308     E(BOND)=201.685    E(ANGL)=340.733    |
 | E(IMPR)=97.962     E(VDW )=25.325     E(CDIH)=35.936     E(NOE )=53.054     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1558.314        E(kin)=782.564       temperature=975.971    |
 | Etotal =775.750    grad(E)=53.060     E(BOND)=198.888    E(ANGL)=371.247    |
 | E(IMPR)=88.147     E(VDW )=30.444     E(CDIH)=56.465     E(NOE )=30.560     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1578.017        E(kin)=814.302       temperature=1015.552   |
 | Etotal =763.715    grad(E)=53.755     E(BOND)=205.204    E(ANGL)=357.145    |
 | E(IMPR)=88.649     E(VDW )=37.004     E(CDIH)=45.153     E(NOE )=30.561     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1564.368        E(kin)=799.962       temperature=997.669    |
 | Etotal =764.405    grad(E)=55.366     E(BOND)=194.012    E(ANGL)=379.245    |
 | E(IMPR)=80.700     E(VDW )=43.282     E(CDIH)=46.759     E(NOE )=20.408     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1544.770        E(kin)=838.635       temperature=1045.899   |
 | Etotal =706.135    grad(E)=55.249     E(BOND)=205.853    E(ANGL)=311.750    |
 | E(IMPR)=69.830     E(VDW )=48.275     E(CDIH)=50.772     E(NOE )=19.655     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1543.213        E(kin)=785.515       temperature=979.651    |
 | Etotal =757.698    grad(E)=55.843     E(BOND)=222.325    E(ANGL)=346.659    |
 | E(IMPR)=69.826     E(VDW )=43.869     E(CDIH)=36.196     E(NOE )=38.823     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1528.049        E(kin)=801.327       temperature=999.371    |
 | Etotal =726.722    grad(E)=53.581     E(BOND)=177.866    E(ANGL)=399.736    |
 | E(IMPR)=63.896     E(VDW )=39.584     E(CDIH)=21.074     E(NOE )=24.565     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1567.303        E(kin)=790.628       temperature=986.028    |
 | Etotal =776.675    grad(E)=55.196     E(BOND)=202.980    E(ANGL)=368.630    |
 | E(IMPR)=78.387     E(VDW )=43.825     E(CDIH)=30.346     E(NOE )=52.508     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1547.538        E(kin)=810.883       temperature=1011.288   |
 | Etotal =736.655    grad(E)=54.574     E(BOND)=210.735    E(ANGL)=344.979    |
 | E(IMPR)=80.001     E(VDW )=40.445     E(CDIH)=32.862     E(NOE )=27.634     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1545.878        E(kin)=778.016       temperature=970.299    |
 | Etotal =767.862    grad(E)=56.625     E(BOND)=205.167    E(ANGL)=382.523    |
 | E(IMPR)=72.112     E(VDW )=40.245     E(CDIH)=45.032     E(NOE )=22.783     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1564.200        E(kin)=818.944       temperature=1021.342   |
 | Etotal =745.256    grad(E)=55.065     E(BOND)=193.903    E(ANGL)=364.241    |
 | E(IMPR)=80.878     E(VDW )=36.076     E(CDIH)=36.485     E(NOE )=33.672     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1548.138        E(kin)=831.275       temperature=1036.720   |
 | Etotal =716.863    grad(E)=55.978     E(BOND)=207.227    E(ANGL)=344.638    |
 | E(IMPR)=74.537     E(VDW )=32.167     E(CDIH)=19.855     E(NOE )=38.438     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1528.209        E(kin)=784.687       temperature=978.618    |
 | Etotal =743.523    grad(E)=57.729     E(BOND)=216.872    E(ANGL)=388.701    |
 | E(IMPR)=61.568     E(VDW )=31.296     E(CDIH)=15.463     E(NOE )=29.622     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1552.420        E(kin)=807.341       temperature=1006.871   |
 | Etotal =745.079    grad(E)=56.227     E(BOND)=189.434    E(ANGL)=396.634    |
 | E(IMPR)=64.641     E(VDW )=28.972     E(CDIH)=18.355     E(NOE )=47.043     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1522.958        E(kin)=830.800       temperature=1036.128   |
 | Etotal =692.158    grad(E)=55.145     E(BOND)=205.527    E(ANGL)=342.968    |
 | E(IMPR)=68.949     E(VDW )=24.263     E(CDIH)=16.350     E(NOE )=34.102     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1517.252        E(kin)=759.527       temperature=947.240    |
 | Etotal =757.725    grad(E)=55.717     E(BOND)=195.640    E(ANGL)=393.613    |
 | E(IMPR)=96.646     E(VDW )=23.714     E(CDIH)=22.684     E(NOE )=25.427     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1535.932        E(kin)=834.632       temperature=1040.907   |
 | Etotal =701.299    grad(E)=56.680     E(BOND)=202.385    E(ANGL)=347.645    |
 | E(IMPR)=84.941     E(VDW )=25.811     E(CDIH)=24.902     E(NOE )=15.615     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1529.927        E(kin)=801.165       temperature=999.169    |
 | Etotal =728.762    grad(E)=56.011     E(BOND)=190.117    E(ANGL)=377.044    |
 | E(IMPR)=95.582     E(VDW )=29.008     E(CDIH)=26.001     E(NOE )=11.009     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1524.893        E(kin)=788.983       temperature=983.976    |
 | Etotal =735.911    grad(E)=54.545     E(BOND)=206.569    E(ANGL)=365.311    |
 | E(IMPR)=95.777     E(VDW )=29.481     E(CDIH)=14.900     E(NOE )=23.874     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1527.520        E(kin)=803.598       temperature=1002.203   |
 | Etotal =723.922    grad(E)=54.333     E(BOND)=202.886    E(ANGL)=351.052    |
 | E(IMPR)=98.467     E(VDW )=31.795     E(CDIH)=19.310     E(NOE )=20.412     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1571.156        E(kin)=812.189       temperature=1012.917   |
 | Etotal =758.967    grad(E)=55.685     E(BOND)=221.690    E(ANGL)=380.456    |
 | E(IMPR)=68.812     E(VDW )=36.520     E(CDIH)=19.189     E(NOE )=32.300     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1596.329        E(kin)=785.407       temperature=979.516    |
 | Etotal =810.922    grad(E)=61.172     E(BOND)=242.279    E(ANGL)=401.391    |
 | E(IMPR)=70.673     E(VDW )=38.770     E(CDIH)=25.318     E(NOE )=32.491     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1606.770        E(kin)=741.129       temperature=924.295    |
 | Etotal =865.641    grad(E)=60.306     E(BOND)=247.147    E(ANGL)=439.263    |
 | E(IMPR)=90.203     E(VDW )=34.782     E(CDIH)=21.664     E(NOE )=32.581     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1575.819        E(kin)=802.463       temperature=1000.787   |
 | Etotal =773.356    grad(E)=57.634     E(BOND)=223.620    E(ANGL)=364.757    |
 | E(IMPR)=90.635     E(VDW )=37.522     E(CDIH)=30.974     E(NOE )=25.848     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1540.300        E(kin)=784.683       temperature=978.613    |
 | Etotal =755.617    grad(E)=58.173     E(BOND)=224.815    E(ANGL)=359.629    |
 | E(IMPR)=99.348     E(VDW )=36.085     E(CDIH)=16.003     E(NOE )=19.738     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1573.880        E(kin)=823.795       temperature=1027.392   |
 | Etotal =750.085    grad(E)=56.512     E(BOND)=208.311    E(ANGL)=384.922    |
 | E(IMPR)=87.305     E(VDW )=37.278     E(CDIH)=20.976     E(NOE )=11.293     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1590.923        E(kin)=783.843       temperature=977.566    |
 | Etotal =807.079    grad(E)=58.926     E(BOND)=222.917    E(ANGL)=385.440    |
 | E(IMPR)=104.236    E(VDW )=43.272     E(CDIH)=24.363     E(NOE )=26.853     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1601.035        E(kin)=792.743       temperature=988.665    |
 | Etotal =808.293    grad(E)=59.082     E(BOND)=226.503    E(ANGL)=401.488    |
 | E(IMPR)=89.801     E(VDW )=40.694     E(CDIH)=20.796     E(NOE )=29.010     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1610.743        E(kin)=753.828       temperature=940.133    |
 | Etotal =856.915    grad(E)=61.629     E(BOND)=255.824    E(ANGL)=403.213    |
 | E(IMPR)=85.512     E(VDW )=42.841     E(CDIH)=23.921     E(NOE )=45.604     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1582.074        E(kin)=824.606       temperature=1028.402   |
 | Etotal =757.468    grad(E)=56.358     E(BOND)=211.751    E(ANGL)=397.768    |
 | E(IMPR)=61.079     E(VDW )=41.331     E(CDIH)=18.821     E(NOE )=26.717     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1589.186        E(kin)=840.350       temperature=1048.037   |
 | Etotal =748.836    grad(E)=55.182     E(BOND)=197.261    E(ANGL)=390.178    |
 | E(IMPR)=72.906     E(VDW )=35.244     E(CDIH)=26.170     E(NOE )=27.077     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1591.908        E(kin)=774.544       temperature=965.969    |
 | Etotal =817.364    grad(E)=57.742     E(BOND)=265.530    E(ANGL)=370.522    |
 | E(IMPR)=64.432     E(VDW )=31.063     E(CDIH)=27.730     E(NOE )=58.088     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1614.307        E(kin)=826.893       temperature=1031.255   |
 | Etotal =787.414    grad(E)=57.275     E(BOND)=210.658    E(ANGL)=420.740    |
 | E(IMPR)=59.649     E(VDW )=30.135     E(CDIH)=22.770     E(NOE )=43.463     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1595.224        E(kin)=854.500       temperature=1065.685   |
 | Etotal =740.724    grad(E)=55.624     E(BOND)=212.660    E(ANGL)=359.901    |
 | E(IMPR)=87.201     E(VDW )=33.719     E(CDIH)=30.793     E(NOE )=16.451     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1598.668        E(kin)=801.848       temperature=1000.020   |
 | Etotal =796.820    grad(E)=57.057     E(BOND)=200.393    E(ANGL)=432.830    |
 | E(IMPR)=83.694     E(VDW )=36.541     E(CDIH)=27.383     E(NOE )=15.978     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1602.954        E(kin)=810.542       temperature=1010.864   |
 | Etotal =792.412    grad(E)=57.686     E(BOND)=213.585    E(ANGL)=382.428    |
 | E(IMPR)=95.635     E(VDW )=37.680     E(CDIH)=43.518     E(NOE )=19.566     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1599.682        E(kin)=752.517       temperature=938.498    |
 | Etotal =847.165    grad(E)=59.264     E(BOND)=245.686    E(ANGL)=390.726    |
 | E(IMPR)=94.544     E(VDW )=35.283     E(CDIH)=52.762     E(NOE )=28.164     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1590.618        E(kin)=790.875       temperature=986.335    |
 | Etotal =799.743    grad(E)=60.633     E(BOND)=253.434    E(ANGL)=369.301    |
 | E(IMPR)=85.654     E(VDW )=32.922     E(CDIH)=32.797     E(NOE )=25.635     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1587.106        E(kin)=809.575       temperature=1009.657   |
 | Etotal =777.531    grad(E)=58.269     E(BOND)=225.533    E(ANGL)=398.495    |
 | E(IMPR)=73.929     E(VDW )=31.010     E(CDIH)=28.636     E(NOE )=19.927     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1556.241        E(kin)=827.472       temperature=1031.977   |
 | Etotal =728.769    grad(E)=58.354     E(BOND)=233.906    E(ANGL)=330.223    |
 | E(IMPR)=86.965     E(VDW )=28.332     E(CDIH)=29.086     E(NOE )=20.259     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1624.813        E(kin)=761.582       temperature=949.803    |
 | Etotal =863.231    grad(E)=63.242     E(BOND)=240.630    E(ANGL)=451.796    |
 | E(IMPR)=95.260     E(VDW )=28.201     E(CDIH)=32.082     E(NOE )=15.262     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1612.287        E(kin)=788.920       temperature=983.897    |
 | Etotal =823.368    grad(E)=62.132     E(BOND)=252.743    E(ANGL)=416.051    |
 | E(IMPR)=85.303     E(VDW )=27.965     E(CDIH)=27.146     E(NOE )=14.159     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1611.054        E(kin)=795.050       temperature=991.542    |
 | Etotal =816.005    grad(E)=59.924     E(BOND)=230.824    E(ANGL)=399.357    |
 | E(IMPR)=85.086     E(VDW )=29.896     E(CDIH)=46.510     E(NOE )=24.332     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1622.050        E(kin)=805.655       temperature=1004.769   |
 | Etotal =816.395    grad(E)=59.611     E(BOND)=226.395    E(ANGL)=389.686    |
 | E(IMPR)=76.237     E(VDW )=27.776     E(CDIH)=54.043     E(NOE )=42.258     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1605.899        E(kin)=787.682       temperature=982.353    |
 | Etotal =818.217    grad(E)=61.995     E(BOND)=226.335    E(ANGL)=390.433    |
 | E(IMPR)=126.458    E(VDW )=27.023     E(CDIH)=36.760     E(NOE )=11.209     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1605.098        E(kin)=851.066       temperature=1061.403   |
 | Etotal =754.032    grad(E)=58.002     E(BOND)=211.529    E(ANGL)=379.114    |
 | E(IMPR)=76.984     E(VDW )=25.201     E(CDIH)=29.502     E(NOE )=31.702     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1585.849        E(kin)=802.930       temperature=1001.370   |
 | Etotal =782.919    grad(E)=62.394     E(BOND)=234.803    E(ANGL)=385.506    |
 | E(IMPR)=86.041     E(VDW )=28.281     E(CDIH)=29.355     E(NOE )=18.932     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1574.062        E(kin)=799.305       temperature=996.849    |
 | Etotal =774.756    grad(E)=61.902     E(BOND)=244.345    E(ANGL)=342.136    |
 | E(IMPR)=87.712     E(VDW )=30.128     E(CDIH)=41.328     E(NOE )=29.108     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1563.524        E(kin)=801.347       temperature=999.395    |
 | Etotal =762.177    grad(E)=61.688     E(BOND)=251.059    E(ANGL)=337.332    |
 | E(IMPR)=85.324     E(VDW )=34.157     E(CDIH)=34.097     E(NOE )=20.209     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1598.191        E(kin)=825.150       temperature=1029.081   |
 | Etotal =773.041    grad(E)=62.119     E(BOND)=237.361    E(ANGL)=369.449    |
 | E(IMPR)=84.021     E(VDW )=34.163     E(CDIH)=29.743     E(NOE )=18.305     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1609.026        E(kin)=817.245       temperature=1019.223   |
 | Etotal =791.780    grad(E)=59.130     E(BOND)=231.959    E(ANGL)=360.560    |
 | E(IMPR)=114.774    E(VDW )=32.323     E(CDIH)=35.667     E(NOE )=16.497     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1609.208        E(kin)=886.022       temperature=1104.998   |
 | Etotal =723.186    grad(E)=58.753     E(BOND)=246.250    E(ANGL)=294.194    |
 | E(IMPR)=83.824     E(VDW )=29.305     E(CDIH)=50.329     E(NOE )=19.285     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1562.390        E(kin)=830.145       temperature=1035.311   |
 | Etotal =732.246    grad(E)=58.488     E(BOND)=237.142    E(ANGL)=333.468    |
 | E(IMPR)=68.132     E(VDW )=29.443     E(CDIH)=42.568     E(NOE )=21.493     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1592.503        E(kin)=812.613       temperature=1013.446   |
 | Etotal =779.889    grad(E)=62.421     E(BOND)=243.988    E(ANGL)=334.992    |
 | E(IMPR)=90.581     E(VDW )=28.287     E(CDIH)=57.001     E(NOE )=25.040     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1610.516        E(kin)=803.416       temperature=1001.977   |
 | Etotal =807.100    grad(E)=61.511     E(BOND)=236.689    E(ANGL)=389.905    |
 | E(IMPR)=81.046     E(VDW )=28.912     E(CDIH)=47.942     E(NOE )=22.606     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1633.503        E(kin)=775.315       temperature=966.930    |
 | Etotal =858.189    grad(E)=62.766     E(BOND)=249.039    E(ANGL)=419.938    |
 | E(IMPR)=83.972     E(VDW )=28.127     E(CDIH)=58.327     E(NOE )=18.785     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1658.320        E(kin)=780.526       temperature=973.429    |
 | Etotal =877.794    grad(E)=65.537     E(BOND)=259.555    E(ANGL)=437.575    |
 | E(IMPR)=81.035     E(VDW )=28.674     E(CDIH)=47.502     E(NOE )=23.452     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1609.559        E(kin)=816.543       temperature=1018.347   |
 | Etotal =793.016    grad(E)=62.126     E(BOND)=268.812    E(ANGL)=348.168    |
 | E(IMPR)=81.054     E(VDW )=28.293     E(CDIH)=39.061     E(NOE )=27.627     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1621.051        E(kin)=865.348       temperature=1079.214   |
 | Etotal =755.703    grad(E)=60.038     E(BOND)=217.672    E(ANGL)=376.330    |
 | E(IMPR)=82.549     E(VDW )=29.056     E(CDIH)=32.986     E(NOE )=17.110     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1564.958        E(kin)=819.100       temperature=1021.536   |
 | Etotal =745.858    grad(E)=60.852     E(BOND)=260.321    E(ANGL)=327.112    |
 | E(IMPR)=75.660     E(VDW )=24.181     E(CDIH)=32.513     E(NOE )=26.070     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1549.193        E(kin)=830.766       temperature=1036.085   |
 | Etotal =718.427    grad(E)=63.699     E(BOND)=237.450    E(ANGL)=351.611    |
 | E(IMPR)=69.159     E(VDW )=20.987     E(CDIH)=24.477     E(NOE )=14.742     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1537.438        E(kin)=813.857       temperature=1014.998   |
 | Etotal =723.581    grad(E)=61.280     E(BOND)=228.930    E(ANGL)=376.965    |
 | E(IMPR)=60.335     E(VDW )=19.685     E(CDIH)=26.700     E(NOE )=10.965     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1524.328        E(kin)=793.399       temperature=989.483    |
 | Etotal =730.930    grad(E)=62.036     E(BOND)=248.114    E(ANGL)=344.062    |
 | E(IMPR)=64.883     E(VDW )=20.869     E(CDIH)=29.216     E(NOE )=23.785     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1522.811        E(kin)=792.967       temperature=988.945    |
 | Etotal =729.843    grad(E)=61.850     E(BOND)=239.440    E(ANGL)=338.110    |
 | E(IMPR)=78.915     E(VDW )=20.545     E(CDIH)=30.168     E(NOE )=22.665     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1558.937        E(kin)=752.674       temperature=938.693    |
 | Etotal =806.263    grad(E)=65.206     E(BOND)=261.838    E(ANGL)=387.444    |
 | E(IMPR)=103.861    E(VDW )=22.784     E(CDIH)=20.728     E(NOE )=9.608      |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1562.634        E(kin)=767.183       temperature=956.788    |
 | Etotal =795.451    grad(E)=65.759     E(BOND)=286.459    E(ANGL)=374.972    |
 | E(IMPR)=71.336     E(VDW )=24.948     E(CDIH)=18.685     E(NOE )=19.051     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1559.811        E(kin)=823.264       temperature=1026.729   |
 | Etotal =736.547    grad(E)=63.280     E(BOND)=253.468    E(ANGL)=331.063    |
 | E(IMPR)=78.937     E(VDW )=27.641     E(CDIH)=28.522     E(NOE )=16.916     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1599.010        E(kin)=794.920       temperature=991.380    |
 | Etotal =804.090    grad(E)=63.598     E(BOND)=251.124    E(ANGL)=387.050    |
 | E(IMPR)=90.072     E(VDW )=29.751     E(CDIH)=23.440     E(NOE )=22.652     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1585.984        E(kin)=820.643       temperature=1023.461   |
 | Etotal =765.341    grad(E)=60.509     E(BOND)=237.458    E(ANGL)=376.119    |
 | E(IMPR)=85.270     E(VDW )=26.547     E(CDIH)=19.586     E(NOE )=20.361     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1589.732        E(kin)=762.706       temperature=951.205    |
 | Etotal =827.026    grad(E)=62.641     E(BOND)=259.529    E(ANGL)=376.587    |
 | E(IMPR)=118.560    E(VDW )=22.417     E(CDIH)=18.256     E(NOE )=31.677     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1572.157        E(kin)=814.416       temperature=1015.694   |
 | Etotal =757.741    grad(E)=61.187     E(BOND)=226.820    E(ANGL)=380.969    |
 | E(IMPR)=73.122     E(VDW )=24.314     E(CDIH)=20.544     E(NOE )=31.972     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1572.458        E(kin)=762.000       temperature=950.325    |
 | Etotal =810.457    grad(E)=68.567     E(BOND)=291.499    E(ANGL)=359.902    |
 | E(IMPR)=85.408     E(VDW )=24.903     E(CDIH)=24.401     E(NOE )=24.345     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1594.721        E(kin)=775.448       temperature=967.096    |
 | Etotal =819.273    grad(E)=66.054     E(BOND)=264.743    E(ANGL)=387.870    |
 | E(IMPR)=60.986     E(VDW )=25.531     E(CDIH)=33.463     E(NOE )=46.680     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1595.968        E(kin)=809.831       temperature=1009.976   |
 | Etotal =786.137    grad(E)=63.209     E(BOND)=278.722    E(ANGL)=362.260    |
 | E(IMPR)=73.725     E(VDW )=27.627     E(CDIH)=28.212     E(NOE )=15.591     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1609.513        E(kin)=795.929       temperature=992.639    |
 | Etotal =813.584    grad(E)=65.214     E(BOND)=248.294    E(ANGL)=412.897    |
 | E(IMPR)=87.907     E(VDW )=26.033     E(CDIH)=18.912     E(NOE )=19.541     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1595.682        E(kin)=809.812       temperature=1009.953   |
 | Etotal =785.869    grad(E)=61.435     E(BOND)=254.812    E(ANGL)=382.939    |
 | E(IMPR)=80.331     E(VDW )=24.573     E(CDIH)=29.811     E(NOE )=13.402     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1584.183        E(kin)=843.599       temperature=1052.091   |
 | Etotal =740.584    grad(E)=62.741     E(BOND)=233.671    E(ANGL)=353.234    |
 | E(IMPR)=70.155     E(VDW )=23.338     E(CDIH)=30.803     E(NOE )=29.382     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1595.858        E(kin)=808.564       temperature=1008.396   |
 | Etotal =787.295    grad(E)=63.726     E(BOND)=235.017    E(ANGL)=377.804    |
 | E(IMPR)=86.766     E(VDW )=24.229     E(CDIH)=21.375     E(NOE )=42.104     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1583.473        E(kin)=813.269       temperature=1014.264   |
 | Etotal =770.204    grad(E)=64.831     E(BOND)=268.707    E(ANGL)=365.457    |
 | E(IMPR)=65.842     E(VDW )=25.669     E(CDIH)=17.538     E(NOE )=26.991     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1562.254        E(kin)=817.476       temperature=1019.511   |
 | Etotal =744.778    grad(E)=62.766     E(BOND)=268.914    E(ANGL)=317.390    |
 | E(IMPR)=94.041     E(VDW )=27.106     E(CDIH)=16.191     E(NOE )=21.136     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1611.115        E(kin)=806.744       temperature=1006.127   |
 | Etotal =804.371    grad(E)=64.813     E(BOND)=249.306    E(ANGL)=410.498    |
 | E(IMPR)=77.836     E(VDW )=29.363     E(CDIH)=18.574     E(NOE )=18.793     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1573.244        E(kin)=779.820       temperature=972.549    |
 | Etotal =793.423    grad(E)=62.997     E(BOND)=269.113    E(ANGL)=356.405    |
 | E(IMPR)=91.745     E(VDW )=30.796     E(CDIH)=20.817     E(NOE )=24.547     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1595.608        E(kin)=795.237       temperature=991.776    |
 | Etotal =800.371    grad(E)=63.698     E(BOND)=244.749    E(ANGL)=373.896    |
 | E(IMPR)=105.969    E(VDW )=32.744     E(CDIH)=17.678     E(NOE )=25.334     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1575.182        E(kin)=777.604       temperature=969.784    |
 | Etotal =797.578    grad(E)=64.007     E(BOND)=231.709    E(ANGL)=403.804    |
 | E(IMPR)=97.409     E(VDW )=34.350     E(CDIH)=12.301     E(NOE )=18.004     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1564.691        E(kin)=792.229       temperature=988.024    |
 | Etotal =772.462    grad(E)=64.716     E(BOND)=286.801    E(ANGL)=338.635    |
 | E(IMPR)=77.959     E(VDW )=32.964     E(CDIH)=19.840     E(NOE )=16.263     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1557.380        E(kin)=779.787       temperature=972.507    |
 | Etotal =777.593    grad(E)=62.755     E(BOND)=249.220    E(ANGL)=386.617    |
 | E(IMPR)=73.923     E(VDW )=30.156     E(CDIH)=26.933     E(NOE )=10.745     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1555.057        E(kin)=832.623       temperature=1038.401   |
 | Etotal =722.434    grad(E)=61.555     E(BOND)=245.554    E(ANGL)=330.209    |
 | E(IMPR)=74.830     E(VDW )=25.393     E(CDIH)=27.134     E(NOE )=19.315     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1551.856        E(kin)=793.186       temperature=989.217    |
 | Etotal =758.671    grad(E)=62.229     E(BOND)=244.628    E(ANGL)=339.687    |
 | E(IMPR)=97.471     E(VDW )=24.236     E(CDIH)=24.584     E(NOE )=28.064     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1585.726        E(kin)=819.263       temperature=1021.739   |
 | Etotal =766.464    grad(E)=62.748     E(BOND)=238.030    E(ANGL)=375.048    |
 | E(IMPR)=66.330     E(VDW )=25.352     E(CDIH)=31.533     E(NOE )=30.170     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1566.895        E(kin)=797.769       temperature=994.934    |
 | Etotal =769.125    grad(E)=61.517     E(BOND)=237.505    E(ANGL)=356.062    |
 | E(IMPR)=94.991     E(VDW )=23.607     E(CDIH)=27.624     E(NOE )=29.337     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1583.039        E(kin)=812.004       temperature=1012.686   |
 | Etotal =771.035    grad(E)=64.127     E(BOND)=265.108    E(ANGL)=339.874    |
 | E(IMPR)=80.719     E(VDW )=21.295     E(CDIH)=37.359     E(NOE )=26.679     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1594.473        E(kin)=703.711       temperature=877.629    |
 | Etotal =890.762    grad(E)=66.263     E(BOND)=285.712    E(ANGL)=416.208    |
 | E(IMPR)=91.696     E(VDW )=20.379     E(CDIH)=48.910     E(NOE )=27.857     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1634.357        E(kin)=806.174       temperature=1005.415   |
 | Etotal =828.184    grad(E)=63.986     E(BOND)=274.995    E(ANGL)=363.683    |
 | E(IMPR)=82.262     E(VDW )=19.060     E(CDIH)=47.430     E(NOE )=40.754     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1614.504        E(kin)=800.873       temperature=998.804    |
 | Etotal =813.632    grad(E)=66.262     E(BOND)=242.636    E(ANGL)=395.748    |
 | E(IMPR)=81.473     E(VDW )=19.029     E(CDIH)=38.394     E(NOE )=36.352     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1635.725        E(kin)=812.021       temperature=1012.707   |
 | Etotal =823.704    grad(E)=65.855     E(BOND)=261.761    E(ANGL)=392.286    |
 | E(IMPR)=80.859     E(VDW )=19.539     E(CDIH)=39.361     E(NOE )=29.899     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1623.873        E(kin)=812.687       temperature=1013.539   |
 | Etotal =811.186    grad(E)=65.161     E(BOND)=237.576    E(ANGL)=411.679    |
 | E(IMPR)=80.423     E(VDW )=20.873     E(CDIH)=39.419     E(NOE )=21.216     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1625.997        E(kin)=819.677       temperature=1022.255   |
 | Etotal =806.321    grad(E)=65.672     E(BOND)=280.556    E(ANGL)=367.712    |
 | E(IMPR)=60.799     E(VDW )=19.119     E(CDIH)=42.952     E(NOE )=35.183     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1639.020        E(kin)=832.652       temperature=1038.438   |
 | Etotal =806.368    grad(E)=63.173     E(BOND)=255.387    E(ANGL)=370.741    |
 | E(IMPR)=99.976     E(VDW )=17.856     E(CDIH)=43.260     E(NOE )=19.149     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1604.372        E(kin)=786.406       temperature=980.763    |
 | Etotal =817.966    grad(E)=67.715     E(BOND)=277.358    E(ANGL)=396.487    |
 | E(IMPR)=68.177     E(VDW )=18.066     E(CDIH)=38.499     E(NOE )=19.378     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1576.419        E(kin)=777.423       temperature=969.559    |
 | Etotal =798.996    grad(E)=66.974     E(BOND)=297.903    E(ANGL)=355.198    |
 | E(IMPR)=82.116     E(VDW )=18.333     E(CDIH)=37.032     E(NOE )=8.414      |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1596.318        E(kin)=833.913       temperature=1040.010   |
 | Etotal =762.405    grad(E)=64.036     E(BOND)=245.532    E(ANGL)=360.837    |
 | E(IMPR)=91.540     E(VDW )=18.885     E(CDIH)=30.857     E(NOE )=14.754     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1579.755        E(kin)=827.549       temperature=1032.073   |
 | Etotal =752.207    grad(E)=64.050     E(BOND)=235.082    E(ANGL)=383.424    |
 | E(IMPR)=77.479     E(VDW )=17.815     E(CDIH)=22.761     E(NOE )=15.646     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1611.520        E(kin)=745.915       temperature=930.264    |
 | Etotal =865.605    grad(E)=68.575     E(BOND)=268.339    E(ANGL)=418.123    |
 | E(IMPR)=115.799    E(VDW )=16.269     E(CDIH)=25.541     E(NOE )=21.535     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1577.727        E(kin)=794.071       temperature=990.321    |
 | Etotal =783.656    grad(E)=65.467     E(BOND)=292.243    E(ANGL)=365.106    |
 | E(IMPR)=70.961     E(VDW )=17.745     E(CDIH)=26.490     E(NOE )=11.110     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1580.226        E(kin)=848.338       temperature=1058.001   |
 | Etotal =731.888    grad(E)=64.721     E(BOND)=238.677    E(ANGL)=351.536    |
 | E(IMPR)=75.367     E(VDW )=21.293     E(CDIH)=29.197     E(NOE )=15.816     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1608.811        E(kin)=819.677       temperature=1022.256   |
 | Etotal =789.134    grad(E)=65.063     E(BOND)=257.277    E(ANGL)=369.427    |
 | E(IMPR)=93.779     E(VDW )=23.939     E(CDIH)=24.719     E(NOE )=19.993     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1582.232        E(kin)=786.202       temperature=980.508    |
 | Etotal =796.030    grad(E)=63.981     E(BOND)=261.230    E(ANGL)=393.088    |
 | E(IMPR)=75.351     E(VDW )=26.632     E(CDIH)=25.318     E(NOE )=14.411     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1602.330        E(kin)=823.679       temperature=1027.247   |
 | Etotal =778.651    grad(E)=66.403     E(BOND)=279.281    E(ANGL)=344.342    |
 | E(IMPR)=101.872    E(VDW )=26.601     E(CDIH)=20.208     E(NOE )=6.348      |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1598.698        E(kin)=800.373       temperature=998.181    |
 | Etotal =798.326    grad(E)=63.976     E(BOND)=249.519    E(ANGL)=385.069    |
 | E(IMPR)=102.395    E(VDW )=26.526     E(CDIH)=18.446     E(NOE )=16.370     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1621.532        E(kin)=829.232       temperature=1034.172   |
 | Etotal =792.300    grad(E)=62.198     E(BOND)=271.460    E(ANGL)=369.176    |
 | E(IMPR)=88.624     E(VDW )=28.124     E(CDIH)=17.849     E(NOE )=17.068     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1593.968        E(kin)=813.330       temperature=1014.340   |
 | Etotal =780.638    grad(E)=63.865     E(BOND)=257.180    E(ANGL)=366.473    |
 | E(IMPR)=89.214     E(VDW )=29.926     E(CDIH)=19.161     E(NOE )=18.685     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1592.963        E(kin)=831.566       temperature=1037.083   |
 | Etotal =761.396    grad(E)=66.724     E(BOND)=245.014    E(ANGL)=404.617    |
 | E(IMPR)=58.922     E(VDW )=33.071     E(CDIH)=16.329     E(NOE )=3.444      |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1606.740        E(kin)=819.120       temperature=1021.561   |
 | Etotal =787.621    grad(E)=67.334     E(BOND)=286.213    E(ANGL)=341.487    |
 | E(IMPR)=95.124     E(VDW )=31.571     E(CDIH)=20.774     E(NOE )=12.452     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1585.244        E(kin)=825.099       temperature=1029.017   |
 | Etotal =760.146    grad(E)=67.201     E(BOND)=279.838    E(ANGL)=331.609    |
 | E(IMPR)=81.236     E(VDW )=27.961     E(CDIH)=20.843     E(NOE )=18.660     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1574.296        E(kin)=799.588       temperature=997.202    |
 | Etotal =774.708    grad(E)=66.360     E(BOND)=264.767    E(ANGL)=366.743    |
 | E(IMPR)=83.881     E(VDW )=23.772     E(CDIH)=20.104     E(NOE )=15.441     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1592.829        E(kin)=817.516       temperature=1019.561   |
 | Etotal =775.313    grad(E)=64.286     E(BOND)=281.123    E(ANGL)=350.055    |
 | E(IMPR)=81.491     E(VDW )=20.119     E(CDIH)=22.590     E(NOE )=19.934     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1567.272        E(kin)=792.432       temperature=988.277    |
 | Etotal =774.840    grad(E)=65.255     E(BOND)=237.147    E(ANGL)=406.893    |
 | E(IMPR)=68.021     E(VDW )=20.404     E(CDIH)=18.166     E(NOE )=24.209     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1595.966        E(kin)=838.863       temperature=1046.184   |
 | Etotal =757.103    grad(E)=60.752     E(BOND)=233.492    E(ANGL)=373.243    |
 | E(IMPR)=63.729     E(VDW )=20.059     E(CDIH)=34.350     E(NOE )=32.230     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1582.215        E(kin)=799.396       temperature=996.962    |
 | Etotal =782.819    grad(E)=64.690     E(BOND)=236.701    E(ANGL)=392.351    |
 | E(IMPR)=81.836     E(VDW )=19.514     E(CDIH)=28.856     E(NOE )=23.562     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1613.058        E(kin)=798.765       temperature=996.175    |
 | Etotal =814.293    grad(E)=66.609     E(BOND)=297.898    E(ANGL)=370.638    |
 | E(IMPR)=86.271     E(VDW )=19.331     E(CDIH)=25.553     E(NOE )=14.602     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1598.201        E(kin)=830.632       temperature=1035.919   |
 | Etotal =767.569    grad(E)=63.576     E(BOND)=239.567    E(ANGL)=388.379    |
 | E(IMPR)=80.013     E(VDW )=19.971     E(CDIH)=22.424     E(NOE )=17.215     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1608.202        E(kin)=775.719       temperature=967.434    |
 | Etotal =832.483    grad(E)=68.591     E(BOND)=297.718    E(ANGL)=413.097    |
 | E(IMPR)=53.994     E(VDW )=18.797     E(CDIH)=29.239     E(NOE )=19.638     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1621.413        E(kin)=771.050       temperature=961.611    |
 | Etotal =850.363    grad(E)=66.817     E(BOND)=305.962    E(ANGL)=398.160    |
 | E(IMPR)=74.487     E(VDW )=19.941     E(CDIH)=34.732     E(NOE )=17.082     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1599.316        E(kin)=727.224       temperature=906.953    |
 | Etotal =872.092    grad(E)=68.205     E(BOND)=312.420    E(ANGL)=410.088    |
 | E(IMPR)=85.487     E(VDW )=21.847     E(CDIH)=21.983     E(NOE )=20.268     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1618.982        E(kin)=825.022       temperature=1028.921   |
 | Etotal =793.960    grad(E)=65.105     E(BOND)=254.327    E(ANGL)=401.196    |
 | E(IMPR)=62.265     E(VDW )=21.820     E(CDIH)=29.543     E(NOE )=24.811     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1606.885        E(kin)=785.188       temperature=979.244    |
 | Etotal =821.696    grad(E)=65.007     E(BOND)=250.141    E(ANGL)=405.620    |
 | E(IMPR)=88.483     E(VDW )=23.350     E(CDIH)=36.953     E(NOE )=17.149     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1608.683        E(kin)=795.480       temperature=992.079    |
 | Etotal =813.203    grad(E)=65.858     E(BOND)=302.941    E(ANGL)=369.093    |
 | E(IMPR)=65.035     E(VDW )=23.771     E(CDIH)=26.822     E(NOE )=25.541     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1589.727        E(kin)=760.034       temperature=947.873    |
 | Etotal =829.693    grad(E)=65.762     E(BOND)=264.437    E(ANGL)=396.102    |
 | E(IMPR)=103.474    E(VDW )=25.428     E(CDIH)=26.137     E(NOE )=14.115     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1595.193        E(kin)=827.022       temperature=1031.416   |
 | Etotal =768.172    grad(E)=64.329     E(BOND)=264.968    E(ANGL)=353.177    |
 | E(IMPR)=84.925     E(VDW )=26.148     E(CDIH)=20.929     E(NOE )=18.025     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1598.756        E(kin)=810.892       temperature=1011.300   |
 | Etotal =787.864    grad(E)=64.836     E(BOND)=271.165    E(ANGL)=371.050    |
 | E(IMPR)=75.067     E(VDW )=26.269     E(CDIH)=22.081     E(NOE )=22.233     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1628.494        E(kin)=796.673       temperature=993.566    |
 | Etotal =831.821    grad(E)=66.615     E(BOND)=306.088    E(ANGL)=378.017    |
 | E(IMPR)=84.363     E(VDW )=24.972     E(CDIH)=23.562     E(NOE )=14.819     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1607.340        E(kin)=811.465       temperature=1012.014   |
 | Etotal =795.875    grad(E)=64.242     E(BOND)=288.750    E(ANGL)=363.291    |
 | E(IMPR)=76.255     E(VDW )=26.573     E(CDIH)=21.476     E(NOE )=19.529     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1609.081        E(kin)=795.783       temperature=992.457    |
 | Etotal =813.298    grad(E)=66.959     E(BOND)=291.954    E(ANGL)=352.542    |
 | E(IMPR)=89.063     E(VDW )=26.850     E(CDIH)=30.671     E(NOE )=22.219     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1592.209        E(kin)=789.962       temperature=985.197    |
 | Etotal =802.247    grad(E)=64.803     E(BOND)=292.308    E(ANGL)=369.465    |
 | E(IMPR)=70.815     E(VDW )=24.200     E(CDIH)=22.174     E(NOE )=23.285     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1570.830        E(kin)=852.290       temperature=1062.929   |
 | Etotal =718.540    grad(E)=62.464     E(BOND)=258.402    E(ANGL)=338.917    |
 | E(IMPR)=67.921     E(VDW )=19.771     E(CDIH)=19.374     E(NOE )=14.156     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1582.107        E(kin)=807.335       temperature=1006.863   |
 | Etotal =774.772    grad(E)=63.274     E(BOND)=281.819    E(ANGL)=357.818    |
 | E(IMPR)=75.352     E(VDW )=17.980     E(CDIH)=27.354     E(NOE )=14.449     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1589.861        E(kin)=823.136       temperature=1026.570   |
 | Etotal =766.724    grad(E)=65.711     E(BOND)=285.887    E(ANGL)=353.197    |
 | E(IMPR)=68.236     E(VDW )=16.622     E(CDIH)=29.228     E(NOE )=13.554     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1589.293        E(kin)=836.431       temperature=1043.150   |
 | Etotal =752.862    grad(E)=64.418     E(BOND)=258.757    E(ANGL)=373.070    |
 | E(IMPR)=67.070     E(VDW )=16.384     E(CDIH)=25.924     E(NOE )=11.657     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1583.496        E(kin)=789.216       temperature=984.267    |
 | Etotal =794.280    grad(E)=63.958     E(BOND)=280.360    E(ANGL)=365.413    |
 | E(IMPR)=92.107     E(VDW )=17.103     E(CDIH)=28.158     E(NOE )=11.139     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1577.722        E(kin)=790.396       temperature=985.738    |
 | Etotal =787.326    grad(E)=65.657     E(BOND)=286.757    E(ANGL)=359.674    |
 | E(IMPR)=77.354     E(VDW )=17.956     E(CDIH)=32.750     E(NOE )=12.836     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1562.739        E(kin)=806.462       temperature=1005.775   |
 | Etotal =756.277    grad(E)=63.565     E(BOND)=268.572    E(ANGL)=341.144    |
 | E(IMPR)=82.141     E(VDW )=17.043     E(CDIH)=24.519     E(NOE )=22.859     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1570.732        E(kin)=813.569       temperature=1014.639   |
 | Etotal =757.163    grad(E)=63.328     E(BOND)=255.180    E(ANGL)=368.430    |
 | E(IMPR)=84.651     E(VDW )=15.718     E(CDIH)=20.840     E(NOE )=12.344     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1632.702        E(kin)=833.849       temperature=1039.930   |
 | Etotal =798.853    grad(E)=63.756     E(BOND)=254.280    E(ANGL)=388.699    |
 | E(IMPR)=91.916     E(VDW )=16.437     E(CDIH)=24.645     E(NOE )=22.876     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1617.277        E(kin)=810.819       temperature=1011.208   |
 | Etotal =806.458    grad(E)=66.219     E(BOND)=268.599    E(ANGL)=398.820    |
 | E(IMPR)=76.486     E(VDW )=15.874     E(CDIH)=25.651     E(NOE )=21.029     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1626.516        E(kin)=788.104       temperature=982.880    |
 | Etotal =838.412    grad(E)=69.533     E(BOND)=292.260    E(ANGL)=391.855    |
 | E(IMPR)=86.229     E(VDW )=16.001     E(CDIH)=29.869     E(NOE )=22.199     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1599.702        E(kin)=780.372       temperature=973.236    |
 | Etotal =819.330    grad(E)=67.032     E(BOND)=311.820    E(ANGL)=350.532    |
 | E(IMPR)=82.573     E(VDW )=14.237     E(CDIH)=32.805     E(NOE )=27.362     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1581.033        E(kin)=803.273       temperature=1001.797   |
 | Etotal =777.760    grad(E)=65.459     E(BOND)=292.403    E(ANGL)=356.758    |
 | E(IMPR)=70.889     E(VDW )=13.439     E(CDIH)=28.667     E(NOE )=15.605     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1592.217        E(kin)=744.129       temperature=928.036    |
 | Etotal =848.089    grad(E)=69.527     E(BOND)=309.341    E(ANGL)=397.419    |
 | E(IMPR)=74.620     E(VDW )=14.066     E(CDIH)=35.569     E(NOE )=17.074     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1591.440        E(kin)=829.840       temperature=1034.930   |
 | Etotal =761.600    grad(E)=67.898     E(BOND)=299.292    E(ANGL)=323.378    |
 | E(IMPR)=66.472     E(VDW )=16.259     E(CDIH)=41.788     E(NOE )=14.410     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1603.855        E(kin)=792.209       temperature=987.999    |
 | Etotal =811.646    grad(E)=66.113     E(BOND)=252.073    E(ANGL)=413.693    |
 | E(IMPR)=75.751     E(VDW )=16.335     E(CDIH)=37.047     E(NOE )=16.748     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1583.260        E(kin)=802.198       temperature=1000.457   |
 | Etotal =781.062    grad(E)=65.577     E(BOND)=255.544    E(ANGL)=373.504    |
 | E(IMPR)=85.511     E(VDW )=18.001     E(CDIH)=31.979     E(NOE )=16.523     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1592.951        E(kin)=814.338       temperature=1015.598   |
 | Etotal =778.612    grad(E)=66.738     E(BOND)=289.074    E(ANGL)=343.535    |
 | E(IMPR)=79.313     E(VDW )=17.785     E(CDIH)=32.998     E(NOE )=15.907     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1602.513        E(kin)=825.624       temperature=1029.672   |
 | Etotal =776.889    grad(E)=65.320     E(BOND)=271.127    E(ANGL)=367.700    |
 | E(IMPR)=72.513     E(VDW )=18.302     E(CDIH)=35.205     E(NOE )=12.042     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1584.890        E(kin)=830.562       temperature=1035.832   |
 | Etotal =754.327    grad(E)=66.193     E(BOND)=243.932    E(ANGL)=362.000    |
 | E(IMPR)=77.249     E(VDW )=19.273     E(CDIH)=37.196     E(NOE )=14.678     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1615.250        E(kin)=833.863       temperature=1039.947   |
 | Etotal =781.387    grad(E)=63.517     E(BOND)=269.652    E(ANGL)=366.387    |
 | E(IMPR)=77.404     E(VDW )=19.522     E(CDIH)=33.981     E(NOE )=14.442     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1603.485        E(kin)=775.095       temperature=966.655    |
 | Etotal =828.390    grad(E)=67.059     E(BOND)=271.377    E(ANGL)=398.475    |
 | E(IMPR)=73.216     E(VDW )=18.513     E(CDIH)=46.374     E(NOE )=20.436     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1644.549        E(kin)=836.475       temperature=1043.205   |
 | Etotal =808.074    grad(E)=67.072     E(BOND)=257.349    E(ANGL)=405.547    |
 | E(IMPR)=65.860     E(VDW )=19.736     E(CDIH)=42.335     E(NOE )=17.247     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1608.828        E(kin)=797.377       temperature=994.445    |
 | Etotal =811.451    grad(E)=67.055     E(BOND)=308.495    E(ANGL)=339.695    |
 | E(IMPR)=85.033     E(VDW )=18.534     E(CDIH)=37.370     E(NOE )=22.324     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1602.310        E(kin)=866.985       temperature=1081.256   |
 | Etotal =735.325    grad(E)=62.988     E(BOND)=243.280    E(ANGL)=362.541    |
 | E(IMPR)=64.696     E(VDW )=19.201     E(CDIH)=32.105     E(NOE )=13.503     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1590.041        E(kin)=792.268       temperature=988.073    |
 | Etotal =797.772    grad(E)=65.364     E(BOND)=260.792    E(ANGL)=395.100    |
 | E(IMPR)=75.481     E(VDW )=20.450     E(CDIH)=34.508     E(NOE )=11.441     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1624.394        E(kin)=800.448       temperature=998.275    |
 | Etotal =823.946    grad(E)=68.489     E(BOND)=299.701    E(ANGL)=377.005    |
 | E(IMPR)=60.358     E(VDW )=23.059     E(CDIH)=46.532     E(NOE )=17.290     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1634.479        E(kin)=790.966       temperature=986.449    |
 | Etotal =843.513    grad(E)=67.933     E(BOND)=281.306    E(ANGL)=385.476    |
 | E(IMPR)=88.918     E(VDW )=22.871     E(CDIH)=48.762     E(NOE )=16.180     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1628.510        E(kin)=781.851       temperature=975.081    |
 | Etotal =846.659    grad(E)=69.941     E(BOND)=286.043    E(ANGL)=388.838    |
 | E(IMPR)=91.963     E(VDW )=22.865     E(CDIH)=44.899     E(NOE )=12.051     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1615.989        E(kin)=831.626       temperature=1037.158   |
 | Etotal =784.363    grad(E)=63.076     E(BOND)=249.465    E(ANGL)=349.833    |
 | E(IMPR)=94.038     E(VDW )=22.063     E(CDIH)=51.070     E(NOE )=17.895     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1628.842        E(kin)=774.960       temperature=966.487    |
 | Etotal =853.882    grad(E)=68.351     E(BOND)=296.627    E(ANGL)=398.982    |
 | E(IMPR)=67.960     E(VDW )=20.149     E(CDIH)=50.220     E(NOE )=19.946     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1601.761        E(kin)=790.572       temperature=985.958    |
 | Etotal =811.189    grad(E)=68.191     E(BOND)=289.103    E(ANGL)=374.664    |
 | E(IMPR)=71.149     E(VDW )=18.926     E(CDIH)=38.838     E(NOE )=18.509     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1617.581        E(kin)=810.643       temperature=1010.989   |
 | Etotal =806.938    grad(E)=67.267     E(BOND)=247.466    E(ANGL)=393.142    |
 | E(IMPR)=91.631     E(VDW )=18.795     E(CDIH)=31.820     E(NOE )=24.085     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1599.360        E(kin)=795.488       temperature=992.088    |
 | Etotal =803.872    grad(E)=68.694     E(BOND)=298.024    E(ANGL)=354.179    |
 | E(IMPR)=77.786     E(VDW )=19.033     E(CDIH)=32.008     E(NOE )=22.842     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1628.916        E(kin)=824.982       temperature=1028.872   |
 | Etotal =803.934    grad(E)=69.083     E(BOND)=295.851    E(ANGL)=350.435    |
 | E(IMPR)=80.664     E(VDW )=20.703     E(CDIH)=33.429     E(NOE )=22.852     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1618.486        E(kin)=764.330       temperature=953.230    |
 | Etotal =854.156    grad(E)=71.251     E(BOND)=289.494    E(ANGL)=410.965    |
 | E(IMPR)=77.440     E(VDW )=23.093     E(CDIH)=34.107     E(NOE )=19.056     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1640.551        E(kin)=773.706       temperature=964.924    |
 | Etotal =866.845    grad(E)=71.643     E(BOND)=298.124    E(ANGL)=399.114    |
 | E(IMPR)=74.959     E(VDW )=25.187     E(CDIH)=41.090     E(NOE )=28.370     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1649.116        E(kin)=800.041       temperature=997.767    |
 | Etotal =849.075    grad(E)=66.088     E(BOND)=287.952    E(ANGL)=394.915    |
 | E(IMPR)=86.367     E(VDW )=26.198     E(CDIH)=34.711     E(NOE )=18.932     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1617.234        E(kin)=783.186       temperature=976.747    |
 | Etotal =834.047    grad(E)=68.128     E(BOND)=305.616    E(ANGL)=358.203    |
 | E(IMPR)=88.099     E(VDW )=26.342     E(CDIH)=39.548     E(NOE )=16.240     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1629.875        E(kin)=777.229       temperature=969.317    |
 | Etotal =852.646    grad(E)=69.336     E(BOND)=301.688    E(ANGL)=382.028    |
 | E(IMPR)=83.983     E(VDW )=24.967     E(CDIH)=44.731     E(NOE )=15.249     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1613.723        E(kin)=776.991       temperature=969.021    |
 | Etotal =836.731    grad(E)=69.002     E(BOND)=280.523    E(ANGL)=400.113    |
 | E(IMPR)=74.490     E(VDW )=23.571     E(CDIH)=44.392     E(NOE )=13.642     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1604.902        E(kin)=820.258       temperature=1022.980   |
 | Etotal =784.644    grad(E)=64.374     E(BOND)=270.534    E(ANGL)=356.317    |
 | E(IMPR)=78.771     E(VDW )=24.779     E(CDIH)=38.468     E(NOE )=15.774     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1605.636        E(kin)=794.249       temperature=990.543    |
 | Etotal =811.388    grad(E)=67.636     E(BOND)=297.417    E(ANGL)=343.222    |
 | E(IMPR)=83.827     E(VDW )=23.087     E(CDIH)=31.555     E(NOE )=32.279     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1605.712        E(kin)=807.966       temperature=1007.651   |
 | Etotal =797.746    grad(E)=67.428     E(BOND)=283.467    E(ANGL)=345.670    |
 | E(IMPR)=92.537     E(VDW )=23.240     E(CDIH)=33.054     E(NOE )=19.777     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1610.135        E(kin)=817.449       temperature=1019.477   |
 | Etotal =792.685    grad(E)=64.220     E(BOND)=254.335    E(ANGL)=374.764    |
 | E(IMPR)=97.199     E(VDW )=22.896     E(CDIH)=30.553     E(NOE )=12.938     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1613.174        E(kin)=799.463       temperature=997.046    |
 | Etotal =813.711    grad(E)=67.502     E(BOND)=273.731    E(ANGL)=392.739    |
 | E(IMPR)=81.670     E(VDW )=23.399     E(CDIH)=27.282     E(NOE )=14.889     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1608.550        E(kin)=795.199       temperature=991.729    |
 | Etotal =813.350    grad(E)=68.718     E(BOND)=272.013    E(ANGL)=401.255    |
 | E(IMPR)=76.788     E(VDW )=22.784     E(CDIH)=29.291     E(NOE )=11.220     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1614.450        E(kin)=809.724       temperature=1009.843   |
 | Etotal =804.726    grad(E)=67.519     E(BOND)=251.268    E(ANGL)=406.184    |
 | E(IMPR)=70.604     E(VDW )=23.725     E(CDIH)=32.828     E(NOE )=20.116     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1628.247        E(kin)=753.766       temperature=940.055    |
 | Etotal =874.481    grad(E)=72.199     E(BOND)=296.150    E(ANGL)=401.092    |
 | E(IMPR)=98.948     E(VDW )=23.673     E(CDIH)=34.681     E(NOE )=19.936     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1639.677        E(kin)=779.969       temperature=972.734    |
 | Etotal =859.708    grad(E)=72.360     E(BOND)=297.720    E(ANGL)=402.357    |
 | E(IMPR)=75.427     E(VDW )=24.026     E(CDIH)=46.069     E(NOE )=14.110     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1616.991        E(kin)=846.135       temperature=1055.252   |
 | Etotal =770.856    grad(E)=67.383     E(BOND)=274.475    E(ANGL)=347.077    |
 | E(IMPR)=75.311     E(VDW )=25.594     E(CDIH)=28.000     E(NOE )=20.400     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1656.008        E(kin)=850.991       temperature=1061.310   |
 | Etotal =805.016    grad(E)=66.595     E(BOND)=264.517    E(ANGL)=379.752    |
 | E(IMPR)=74.941     E(VDW )=24.267     E(CDIH)=33.134     E(NOE )=28.405     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1607.617        E(kin)=774.636       temperature=966.083    |
 | Etotal =832.981    grad(E)=69.064     E(BOND)=283.291    E(ANGL)=357.449    |
 | E(IMPR)=106.371    E(VDW )=21.755     E(CDIH)=31.606     E(NOE )=32.508     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1604.458        E(kin)=781.241       temperature=974.321    |
 | Etotal =823.217    grad(E)=68.778     E(BOND)=299.861    E(ANGL)=369.412    |
 | E(IMPR)=85.260     E(VDW )=21.430     E(CDIH)=27.718     E(NOE )=19.536     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1595.740        E(kin)=795.335       temperature=991.898    |
 | Etotal =800.405    grad(E)=68.409     E(BOND)=282.404    E(ANGL)=375.691    |
 | E(IMPR)=78.710     E(VDW )=21.750     E(CDIH)=26.991     E(NOE )=14.858     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1591.649        E(kin)=797.637       temperature=994.769    |
 | Etotal =794.011    grad(E)=66.067     E(BOND)=266.083    E(ANGL)=371.606    |
 | E(IMPR)=77.180     E(VDW )=21.996     E(CDIH)=30.696     E(NOE )=26.450     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1601.964        E(kin)=839.355       temperature=1046.797   |
 | Etotal =762.609    grad(E)=66.346     E(BOND)=273.977    E(ANGL)=329.604    |
 | E(IMPR)=68.941     E(VDW )=22.784     E(CDIH)=37.396     E(NOE )=29.906     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1605.635        E(kin)=782.753       temperature=976.206    |
 | Etotal =822.882    grad(E)=68.870     E(BOND)=287.547    E(ANGL)=383.680    |
 | E(IMPR)=83.994     E(VDW )=24.622     E(CDIH)=26.889     E(NOE )=16.151     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1615.503        E(kin)=825.391       temperature=1029.382   |
 | Etotal =790.111    grad(E)=67.011     E(BOND)=275.386    E(ANGL)=358.138    |
 | E(IMPR)=79.265     E(VDW )=26.057     E(CDIH)=28.218     E(NOE )=23.047     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1621.628        E(kin)=784.443       temperature=978.314    |
 | Etotal =837.185    grad(E)=70.278     E(BOND)=314.394    E(ANGL)=394.340    |
 | E(IMPR)=59.686     E(VDW )=25.069     E(CDIH)=24.232     E(NOE )=19.464     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1593.479        E(kin)=791.906       temperature=987.622    |
 | Etotal =801.572    grad(E)=67.107     E(BOND)=286.931    E(ANGL)=372.976    |
 | E(IMPR)=70.386     E(VDW )=28.158     E(CDIH)=28.626     E(NOE )=14.496     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1616.803        E(kin)=808.332       temperature=1008.107   |
 | Etotal =808.471    grad(E)=68.065     E(BOND)=293.006    E(ANGL)=374.130    |
 | E(IMPR)=64.904     E(VDW )=29.386     E(CDIH)=32.050     E(NOE )=14.996     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1612.335        E(kin)=820.032       temperature=1022.698   |
 | Etotal =792.303    grad(E)=67.147     E(BOND)=266.406    E(ANGL)=382.659    |
 | E(IMPR)=64.837     E(VDW )=32.596     E(CDIH)=35.547     E(NOE )=10.259     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1629.295        E(kin)=837.740       temperature=1044.783   |
 | Etotal =791.555    grad(E)=68.078     E(BOND)=267.980    E(ANGL)=369.376    |
 | E(IMPR)=78.452     E(VDW )=33.376     E(CDIH)=22.490     E(NOE )=19.880     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1618.628        E(kin)=744.348       temperature=928.310    |
 | Etotal =874.280    grad(E)=68.988     E(BOND)=293.727    E(ANGL)=433.130    |
 | E(IMPR)=75.724     E(VDW )=32.922     E(CDIH)=21.281     E(NOE )=17.497     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1599.382        E(kin)=829.601       temperature=1034.632   |
 | Etotal =769.782    grad(E)=66.995     E(BOND)=304.519    E(ANGL)=338.981    |
 | E(IMPR)=54.632     E(VDW )=30.756     E(CDIH)=24.103     E(NOE )=16.790     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1630.284        E(kin)=792.802       temperature=988.739    |
 | Etotal =837.482    grad(E)=68.253     E(BOND)=317.475    E(ANGL)=371.332    |
 | E(IMPR)=66.993     E(VDW )=29.177     E(CDIH)=28.083     E(NOE )=24.421     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1610.628        E(kin)=826.923       temperature=1031.293   |
 | Etotal =783.704    grad(E)=64.843     E(BOND)=261.810    E(ANGL)=399.390    |
 | E(IMPR)=64.941     E(VDW )=29.544     E(CDIH)=18.882     E(NOE )=9.138      |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1594.290        E(kin)=786.836       temperature=981.299    |
 | Etotal =807.454    grad(E)=69.586     E(BOND)=284.570    E(ANGL)=390.446    |
 | E(IMPR)=60.601     E(VDW )=28.060     E(CDIH)=19.536     E(NOE )=24.241     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1603.007        E(kin)=784.454       temperature=978.328    |
 | Etotal =818.553    grad(E)=67.539     E(BOND)=259.225    E(ANGL)=407.975    |
 | E(IMPR)=78.972     E(VDW )=27.559     E(CDIH)=30.934     E(NOE )=13.888     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1624.860        E(kin)=755.501       temperature=942.219    |
 | Etotal =869.358    grad(E)=70.541     E(BOND)=302.562    E(ANGL)=426.048    |
 | E(IMPR)=68.502     E(VDW )=25.617     E(CDIH)=34.852     E(NOE )=11.778     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1628.526        E(kin)=817.986       temperature=1020.147   |
 | Etotal =810.540    grad(E)=68.411     E(BOND)=272.614    E(ANGL)=408.802    |
 | E(IMPR)=57.689     E(VDW )=24.869     E(CDIH)=29.574     E(NOE )=16.993     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1601.132        E(kin)=773.639       temperature=964.840    |
 | Etotal =827.492    grad(E)=70.062     E(BOND)=305.528    E(ANGL)=396.678    |
 | E(IMPR)=59.533     E(VDW )=22.974     E(CDIH)=25.296     E(NOE )=17.483     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1578.151        E(kin)=799.848       temperature=997.527    |
 | Etotal =778.302    grad(E)=67.697     E(BOND)=273.384    E(ANGL)=382.266    |
 | E(IMPR)=64.769     E(VDW )=19.304     E(CDIH)=23.746     E(NOE )=14.834     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1573.315        E(kin)=777.543       temperature=969.708    |
 | Etotal =795.773    grad(E)=67.485     E(BOND)=274.990    E(ANGL)=405.397    |
 | E(IMPR)=58.478     E(VDW )=18.481     E(CDIH)=23.371     E(NOE )=15.055     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1587.670        E(kin)=807.323       temperature=1006.849   |
 | Etotal =780.347    grad(E)=68.599     E(BOND)=302.295    E(ANGL)=356.942    |
 | E(IMPR)=68.595     E(VDW )=17.153     E(CDIH)=24.839     E(NOE )=10.524     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1580.603        E(kin)=784.195       temperature=978.005    |
 | Etotal =796.408    grad(E)=66.565     E(BOND)=262.778    E(ANGL)=392.935    |
 | E(IMPR)=81.368     E(VDW )=16.507     E(CDIH)=23.199     E(NOE )=19.621     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1596.817        E(kin)=837.303       temperature=1044.238   |
 | Etotal =759.514    grad(E)=69.308     E(BOND)=276.381    E(ANGL)=363.088    |
 | E(IMPR)=68.603     E(VDW )=16.205     E(CDIH)=25.347     E(NOE )=9.891      |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1617.063        E(kin)=827.509       temperature=1032.023   |
 | Etotal =789.554    grad(E)=67.571     E(BOND)=276.808    E(ANGL)=394.576    |
 | E(IMPR)=66.432     E(VDW )=17.231     E(CDIH)=24.017     E(NOE )=10.490     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1617.500        E(kin)=798.755       temperature=996.163    |
 | Etotal =818.745    grad(E)=68.464     E(BOND)=290.449    E(ANGL)=404.761    |
 | E(IMPR)=71.066     E(VDW )=17.847     E(CDIH)=23.515     E(NOE )=11.106     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1598.868        E(kin)=812.273       temperature=1013.022   |
 | Etotal =786.595    grad(E)=69.349     E(BOND)=280.336    E(ANGL)=373.082    |
 | E(IMPR)=78.506     E(VDW )=18.785     E(CDIH)=24.737     E(NOE )=11.149     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1595.386        E(kin)=817.088       temperature=1019.027   |
 | Etotal =778.298    grad(E)=67.265     E(BOND)=266.939    E(ANGL)=384.837    |
 | E(IMPR)=60.364     E(VDW )=18.498     E(CDIH)=29.273     E(NOE )=18.387     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1604.641        E(kin)=800.758       temperature=998.662    |
 | Etotal =803.882    grad(E)=71.346     E(BOND)=273.273    E(ANGL)=402.068    |
 | E(IMPR)=60.832     E(VDW )=18.639     E(CDIH)=30.874     E(NOE )=18.198     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1585.168        E(kin)=795.196       temperature=991.724    |
 | Etotal =789.972    grad(E)=68.775     E(BOND)=277.810    E(ANGL)=400.879    |
 | E(IMPR)=48.829     E(VDW )=20.090     E(CDIH)=31.644     E(NOE )=10.720     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1593.873        E(kin)=792.249       temperature=988.049    |
 | Etotal =801.623    grad(E)=71.628     E(BOND)=276.202    E(ANGL)=395.285    |
 | E(IMPR)=64.558     E(VDW )=19.884     E(CDIH)=29.483     E(NOE )=16.211     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1580.781        E(kin)=808.117       temperature=1007.838   |
 | Etotal =772.664    grad(E)=68.569     E(BOND)=286.143    E(ANGL)=358.952    |
 | E(IMPR)=66.061     E(VDW )=20.756     E(CDIH)=24.831     E(NOE )=15.922     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1597.130        E(kin)=826.194       temperature=1030.383   |
 | Etotal =770.936    grad(E)=68.938     E(BOND)=265.813    E(ANGL)=386.805    |
 | E(IMPR)=54.533     E(VDW )=19.666     E(CDIH)=36.689     E(NOE )=7.431      |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1599.276        E(kin)=822.739       temperature=1026.074   |
 | Etotal =776.537    grad(E)=68.993     E(BOND)=289.948    E(ANGL)=369.543    |
 | E(IMPR)=46.000     E(VDW )=19.294     E(CDIH)=35.989     E(NOE )=15.764     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1574.644        E(kin)=837.988       temperature=1045.092   |
 | Etotal =736.656    grad(E)=66.905     E(BOND)=277.240    E(ANGL)=347.764    |
 | E(IMPR)=60.966     E(VDW )=18.162     E(CDIH)=20.982     E(NOE )=11.543     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1596.838        E(kin)=808.866       temperature=1008.773   |
 | Etotal =787.972    grad(E)=67.777     E(BOND)=292.984    E(ANGL)=387.613    |
 | E(IMPR)=60.215     E(VDW )=18.727     E(CDIH)=15.324     E(NOE )=13.108     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1616.736        E(kin)=810.672       temperature=1011.025   |
 | Etotal =806.065    grad(E)=66.733     E(BOND)=274.502    E(ANGL)=399.042    |
 | E(IMPR)=84.760     E(VDW )=19.676     E(CDIH)=18.530     E(NOE )=9.556      |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1602.526        E(kin)=813.673       temperature=1014.768   |
 | Etotal =788.853    grad(E)=65.970     E(BOND)=247.671    E(ANGL)=405.627    |
 | E(IMPR)=85.394     E(VDW )=17.711     E(CDIH)=18.519     E(NOE )=13.932     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1604.127        E(kin)=799.350       temperature=996.905    |
 | Etotal =804.777    grad(E)=68.933     E(BOND)=305.640    E(ANGL)=373.333    |
 | E(IMPR)=69.980     E(VDW )=19.066     E(CDIH)=24.070     E(NOE )=12.688     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1605.436        E(kin)=790.296       temperature=985.613    |
 | Etotal =815.140    grad(E)=69.826     E(BOND)=311.850    E(ANGL)=368.550    |
 | E(IMPR)=75.352     E(VDW )=19.647     E(CDIH)=21.898     E(NOE )=17.843     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1575.080        E(kin)=800.634       temperature=998.507    |
 | Etotal =774.445    grad(E)=66.314     E(BOND)=262.576    E(ANGL)=390.259    |
 | E(IMPR)=70.850     E(VDW )=16.571     E(CDIH)=18.286     E(NOE )=15.902     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1582.447        E(kin)=806.395       temperature=1005.691   |
 | Etotal =776.052    grad(E)=71.071     E(BOND)=284.323    E(ANGL)=369.312    |
 | E(IMPR)=81.402     E(VDW )=16.252     E(CDIH)=17.383     E(NOE )=7.380      |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1575.395        E(kin)=820.719       temperature=1023.556   |
 | Etotal =754.676    grad(E)=67.773     E(BOND)=261.570    E(ANGL)=364.986    |
 | E(IMPR)=74.430     E(VDW )=17.277     E(CDIH)=21.663     E(NOE )=14.750     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1588.783        E(kin)=823.893       temperature=1027.514   |
 | Etotal =764.890    grad(E)=66.918     E(BOND)=231.835    E(ANGL)=402.337    |
 | E(IMPR)=78.940     E(VDW )=17.839     E(CDIH)=20.630     E(NOE )=13.308     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1617.055        E(kin)=773.307       temperature=964.426    |
 | Etotal =843.748    grad(E)=70.721     E(BOND)=328.861    E(ANGL)=394.131    |
 | E(IMPR)=65.994     E(VDW )=19.251     E(CDIH)=23.357     E(NOE )=12.155     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1601.096        E(kin)=814.963       temperature=1016.376   |
 | Etotal =786.133    grad(E)=66.885     E(BOND)=283.760    E(ANGL)=385.909    |
 | E(IMPR)=61.230     E(VDW )=17.411     E(CDIH)=22.145     E(NOE )=15.678     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1615.872        E(kin)=791.376       temperature=986.960    |
 | Etotal =824.496    grad(E)=68.343     E(BOND)=316.517    E(ANGL)=382.584    |
 | E(IMPR)=70.263     E(VDW )=17.612     E(CDIH)=20.377     E(NOE )=17.144     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1607.436        E(kin)=814.602       temperature=1015.926   |
 | Etotal =792.834    grad(E)=68.647     E(BOND)=302.386    E(ANGL)=365.689    |
 | E(IMPR)=61.498     E(VDW )=18.134     E(CDIH)=20.810     E(NOE )=24.318     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1601.375        E(kin)=771.149       temperature=961.735    |
 | Etotal =830.226    grad(E)=69.715     E(BOND)=329.191    E(ANGL)=357.083    |
 | E(IMPR)=77.337     E(VDW )=18.204     E(CDIH)=25.727     E(NOE )=22.684     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1581.160        E(kin)=762.027       temperature=950.358    |
 | Etotal =819.133    grad(E)=68.455     E(BOND)=317.927    E(ANGL)=377.300    |
 | E(IMPR)=75.134     E(VDW )=16.295     E(CDIH)=20.382     E(NOE )=12.095     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1602.306        E(kin)=787.144       temperature=981.683    |
 | Etotal =815.162    grad(E)=67.534     E(BOND)=333.111    E(ANGL)=343.719    |
 | E(IMPR)=98.411     E(VDW )=15.839     E(CDIH)=15.972     E(NOE )=8.110      |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2853.429        E(kin)=729.475       temperature=909.761    |
 | Etotal =2123.954   grad(E)=151.113    E(BOND)=292.168    E(ANGL)=1030.483   |
 | E(IMPR)=744.224    E(VDW )=15.582     E(CDIH)=21.566     E(NOE )=19.931     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1770.855        E(kin)=863.399       temperature=1076.783   |
 | Etotal =907.457    grad(E)=95.625     E(BOND)=308.812    E(ANGL)=413.987    |
 | E(IMPR)=122.517    E(VDW )=15.061     E(CDIH)=22.554     E(NOE )=24.527     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1713.365        E(kin)=801.997       temperature=1000.207   |
 | Etotal =911.368    grad(E)=95.530     E(BOND)=342.901    E(ANGL)=376.175    |
 | E(IMPR)=137.046    E(VDW )=14.771     E(CDIH)=25.715     E(NOE )=14.759     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1742.097        E(kin)=754.353       temperature=940.788    |
 | Etotal =987.744    grad(E)=102.817    E(BOND)=304.917    E(ANGL)=472.065    |
 | E(IMPR)=144.290    E(VDW )=16.121     E(CDIH)=28.998     E(NOE )=21.353     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1723.221        E(kin)=793.950       temperature=990.171    |
 | Etotal =929.270    grad(E)=98.159     E(BOND)=329.708    E(ANGL)=419.143    |
 | E(IMPR)=116.258    E(VDW )=15.414     E(CDIH)=21.442     E(NOE )=27.305     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1709.505        E(kin)=755.495       temperature=942.212    |
 | Etotal =954.010    grad(E)=99.251     E(BOND)=345.302    E(ANGL)=432.346    |
 | E(IMPR)=124.226    E(VDW )=16.233     E(CDIH)=23.866     E(NOE )=12.038     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1714.403        E(kin)=844.776       temperature=1053.558   |
 | Etotal =869.627    grad(E)=97.704     E(BOND)=278.943    E(ANGL)=443.982    |
 | E(IMPR)=96.095     E(VDW )=17.155     E(CDIH)=21.222     E(NOE )=12.231     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1706.316        E(kin)=822.153       temperature=1025.344   |
 | Etotal =884.163    grad(E)=96.686     E(BOND)=256.755    E(ANGL)=451.573    |
 | E(IMPR)=122.777    E(VDW )=16.617     E(CDIH)=18.163     E(NOE )=18.278     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1703.887        E(kin)=821.340       temperature=1024.330   |
 | Etotal =882.546    grad(E)=97.522     E(BOND)=282.853    E(ANGL)=434.126    |
 | E(IMPR)=108.634    E(VDW )=16.710     E(CDIH)=19.345     E(NOE )=20.878     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1696.817        E(kin)=823.312       temperature=1026.790   |
 | Etotal =873.504    grad(E)=96.215     E(BOND)=286.412    E(ANGL)=418.842    |
 | E(IMPR)=113.184    E(VDW )=17.147     E(CDIH)=25.596     E(NOE )=12.323     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1677.794        E(kin)=827.568       temperature=1032.098   |
 | Etotal =850.226    grad(E)=92.204     E(BOND)=294.547    E(ANGL)=397.652    |
 | E(IMPR)=104.420    E(VDW )=17.193     E(CDIH)=23.511     E(NOE )=12.903     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1696.339        E(kin)=812.327       temperature=1013.089   |
 | Etotal =884.012    grad(E)=97.332     E(BOND)=307.031    E(ANGL)=406.949    |
 | E(IMPR)=113.682    E(VDW )=17.636     E(CDIH)=18.810     E(NOE )=19.905     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1715.114        E(kin)=813.060       temperature=1014.003   |
 | Etotal =902.055    grad(E)=99.251     E(BOND)=312.947    E(ANGL)=415.963    |
 | E(IMPR)=122.838    E(VDW )=18.037     E(CDIH)=22.350     E(NOE )=9.921      |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1689.489        E(kin)=799.797       temperature=997.462    |
 | Etotal =889.693    grad(E)=99.262     E(BOND)=289.110    E(ANGL)=419.643    |
 | E(IMPR)=133.138    E(VDW )=18.088     E(CDIH)=18.031     E(NOE )=11.683     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1686.793        E(kin)=776.557       temperature=968.480    |
 | Etotal =910.235    grad(E)=101.040    E(BOND)=312.242    E(ANGL)=430.222    |
 | E(IMPR)=104.401    E(VDW )=19.484     E(CDIH)=19.106     E(NOE )=24.780     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1696.871        E(kin)=827.657       temperature=1032.208   |
 | Etotal =869.214    grad(E)=94.697     E(BOND)=297.458    E(ANGL)=404.098    |
 | E(IMPR)=110.389    E(VDW )=19.035     E(CDIH)=18.801     E(NOE )=19.434     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1722.968        E(kin)=800.477       temperature=998.310    |
 | Etotal =922.492    grad(E)=100.872    E(BOND)=314.698    E(ANGL)=447.665    |
 | E(IMPR)=102.601    E(VDW )=19.708     E(CDIH)=13.319     E(NOE )=24.501     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1741.171        E(kin)=731.950       temperature=912.847    |
 | Etotal =1009.222   grad(E)=105.909    E(BOND)=342.058    E(ANGL)=488.263    |
 | E(IMPR)=122.740    E(VDW )=19.585     E(CDIH)=14.152     E(NOE )=22.424     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1693.299        E(kin)=811.676       temperature=1012.278   |
 | Etotal =881.623    grad(E)=93.464     E(BOND)=263.875    E(ANGL)=436.332    |
 | E(IMPR)=129.139    E(VDW )=17.418     E(CDIH)=15.084     E(NOE )=19.776     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1690.291        E(kin)=805.274       temperature=1004.293   |
 | Etotal =885.017    grad(E)=97.108     E(BOND)=290.523    E(ANGL)=430.168    |
 | E(IMPR)=115.544    E(VDW )=18.333     E(CDIH)=14.662     E(NOE )=15.786     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1696.235        E(kin)=753.006       temperature=939.108    |
 | Etotal =943.229    grad(E)=100.159    E(BOND)=320.742    E(ANGL)=449.004    |
 | E(IMPR)=114.210    E(VDW )=17.474     E(CDIH)=19.195     E(NOE )=22.603     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1670.790        E(kin)=777.250       temperature=969.343    |
 | Etotal =893.540    grad(E)=94.914     E(BOND)=259.253    E(ANGL)=465.318    |
 | E(IMPR)=118.290    E(VDW )=15.707     E(CDIH)=18.920     E(NOE )=16.052     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1702.455        E(kin)=789.169       temperature=984.208    |
 | Etotal =913.285    grad(E)=100.176    E(BOND)=338.314    E(ANGL)=379.624    |
 | E(IMPR)=133.893    E(VDW )=14.815     E(CDIH)=27.056     E(NOE )=19.585     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1718.003        E(kin)=782.019       temperature=975.291    |
 | Etotal =935.984    grad(E)=101.419    E(BOND)=294.525    E(ANGL)=433.878    |
 | E(IMPR)=146.757    E(VDW )=14.021     E(CDIH)=30.075     E(NOE )=16.728     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1670.194        E(kin)=807.730       temperature=1007.356   |
 | Etotal =862.464    grad(E)=92.813     E(BOND)=311.904    E(ANGL)=392.200    |
 | E(IMPR)=107.029    E(VDW )=13.255     E(CDIH)=20.240     E(NOE )=17.836     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1676.361        E(kin)=809.806       temperature=1009.945   |
 | Etotal =866.556    grad(E)=92.838     E(BOND)=310.117    E(ANGL)=392.748    |
 | E(IMPR)=110.375    E(VDW )=12.356     E(CDIH)=22.103     E(NOE )=18.857     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1672.723        E(kin)=778.069       temperature=970.365    |
 | Etotal =894.653    grad(E)=99.102     E(BOND)=315.692    E(ANGL)=414.351    |
 | E(IMPR)=120.762    E(VDW )=13.003     E(CDIH)=18.924     E(NOE )=11.921     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1701.483        E(kin)=776.157       temperature=967.980    |
 | Etotal =925.326    grad(E)=98.879     E(BOND)=290.480    E(ANGL)=472.424    |
 | E(IMPR)=116.945    E(VDW )=13.650     E(CDIH)=12.170     E(NOE )=19.656     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1682.329        E(kin)=785.909       temperature=980.142    |
 | Etotal =896.420    grad(E)=97.503     E(BOND)=302.739    E(ANGL)=424.370    |
 | E(IMPR)=115.644    E(VDW )=15.491     E(CDIH)=14.840     E(NOE )=23.337     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1709.263        E(kin)=808.332       temperature=1008.106   |
 | Etotal =900.931    grad(E)=98.971     E(BOND)=303.704    E(ANGL)=433.059    |
 | E(IMPR)=101.890    E(VDW )=17.498     E(CDIH)=18.595     E(NOE )=26.186     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1693.520        E(kin)=781.521       temperature=974.670    |
 | Etotal =911.999    grad(E)=99.106     E(BOND)=301.664    E(ANGL)=423.448    |
 | E(IMPR)=124.385    E(VDW )=17.116     E(CDIH)=15.538     E(NOE )=29.849     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1695.694        E(kin)=782.727       temperature=976.174    |
 | Etotal =912.967    grad(E)=103.406    E(BOND)=329.314    E(ANGL)=411.819    |
 | E(IMPR)=112.114    E(VDW )=17.981     E(CDIH)=16.018     E(NOE )=25.721     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1702.256        E(kin)=771.080       temperature=961.648    |
 | Etotal =931.176    grad(E)=100.718    E(BOND)=315.352    E(ANGL)=434.425    |
 | E(IMPR)=120.217    E(VDW )=18.410     E(CDIH)=14.602     E(NOE )=28.170     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1701.302        E(kin)=807.608       temperature=1007.205   |
 | Etotal =893.694    grad(E)=97.829     E(BOND)=308.921    E(ANGL)=409.846    |
 | E(IMPR)=114.124    E(VDW )=18.193     E(CDIH)=15.692     E(NOE )=26.919     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1717.943        E(kin)=829.891       temperature=1034.994   |
 | Etotal =888.053    grad(E)=100.298    E(BOND)=304.787    E(ANGL)=387.729    |
 | E(IMPR)=139.334    E(VDW )=17.945     E(CDIH)=13.433     E(NOE )=24.824     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1684.398        E(kin)=813.746       temperature=1014.860   |
 | Etotal =870.652    grad(E)=98.261     E(BOND)=324.776    E(ANGL)=400.838    |
 | E(IMPR)=99.209     E(VDW )=15.878     E(CDIH)=10.366     E(NOE )=19.584     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1700.597        E(kin)=762.759       temperature=951.271    |
 | Etotal =937.838    grad(E)=105.379    E(BOND)=302.369    E(ANGL)=455.677    |
 | E(IMPR)=134.582    E(VDW )=15.094     E(CDIH)=11.875     E(NOE )=18.241     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1686.673        E(kin)=867.161       temperature=1081.475   |
 | Etotal =819.512    grad(E)=96.201     E(BOND)=272.859    E(ANGL)=394.522    |
 | E(IMPR)=111.623    E(VDW )=14.359     E(CDIH)=13.325     E(NOE )=12.823     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1698.912        E(kin)=806.153       temperature=1005.390   |
 | Etotal =892.758    grad(E)=102.067    E(BOND)=284.845    E(ANGL)=429.650    |
 | E(IMPR)=131.630    E(VDW )=13.463     E(CDIH)=13.739     E(NOE )=19.431     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1688.713        E(kin)=816.965       temperature=1018.874   |
 | Etotal =871.748    grad(E)=97.274     E(BOND)=295.840    E(ANGL)=437.908    |
 | E(IMPR)=93.616     E(VDW )=13.437     E(CDIH)=14.617     E(NOE )=16.330     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1694.967        E(kin)=834.129       temperature=1040.280   |
 | Etotal =860.837    grad(E)=96.064     E(BOND)=290.205    E(ANGL)=418.886    |
 | E(IMPR)=98.964     E(VDW )=13.246     E(CDIH)=14.140     E(NOE )=25.397     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1695.317        E(kin)=817.848       temperature=1019.975   |
 | Etotal =877.469    grad(E)=98.982     E(BOND)=312.036    E(ANGL)=402.609    |
 | E(IMPR)=118.937    E(VDW )=13.598     E(CDIH)=7.526      E(NOE )=22.762     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1693.628        E(kin)=816.394       temperature=1018.162   |
 | Etotal =877.234    grad(E)=92.159     E(BOND)=349.692    E(ANGL)=379.453    |
 | E(IMPR)=97.831     E(VDW )=14.565     E(CDIH)=15.694     E(NOE )=19.999     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1700.117        E(kin)=841.995       temperature=1050.090   |
 | Etotal =858.122    grad(E)=92.471     E(BOND)=262.015    E(ANGL)=421.977    |
 | E(IMPR)=116.243    E(VDW )=14.226     E(CDIH)=21.314     E(NOE )=22.346     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1697.779        E(kin)=810.645       temperature=1010.991   |
 | Etotal =887.135    grad(E)=94.107     E(BOND)=306.089    E(ANGL)=407.324    |
 | E(IMPR)=112.594    E(VDW )=14.281     E(CDIH)=22.896     E(NOE )=23.951     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1709.222        E(kin)=833.406       temperature=1039.378   |
 | Etotal =875.816    grad(E)=98.549     E(BOND)=297.152    E(ANGL)=419.357    |
 | E(IMPR)=103.762    E(VDW )=13.854     E(CDIH)=22.425     E(NOE )=19.265     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1662.236        E(kin)=808.737       temperature=1008.612   |
 | Etotal =853.499    grad(E)=91.703     E(BOND)=299.123    E(ANGL)=395.889    |
 | E(IMPR)=109.565    E(VDW )=13.166     E(CDIH)=18.028     E(NOE )=17.728     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1709.082        E(kin)=760.713       temperature=948.719    |
 | Etotal =948.369    grad(E)=103.511    E(BOND)=320.843    E(ANGL)=459.027    |
 | E(IMPR)=123.910    E(VDW )=13.989     E(CDIH)=21.494     E(NOE )=9.106      |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1674.125        E(kin)=787.740       temperature=982.425    |
 | Etotal =886.385    grad(E)=93.517     E(BOND)=271.853    E(ANGL)=416.858    |
 | E(IMPR)=130.470    E(VDW )=13.982     E(CDIH)=25.283     E(NOE )=27.939     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1718.356        E(kin)=816.182       temperature=1017.897   |
 | Etotal =902.174    grad(E)=94.151     E(BOND)=315.676    E(ANGL)=379.621    |
 | E(IMPR)=137.862    E(VDW )=15.200     E(CDIH)=22.829     E(NOE )=30.985     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1687.159        E(kin)=802.278       temperature=1000.556   |
 | Etotal =884.882    grad(E)=93.156     E(BOND)=278.513    E(ANGL)=442.173    |
 | E(IMPR)=111.939    E(VDW )=15.635     E(CDIH)=18.185     E(NOE )=18.436     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1687.484        E(kin)=820.120       temperature=1022.809   |
 | Etotal =867.364    grad(E)=93.712     E(BOND)=241.396    E(ANGL)=467.558    |
 | E(IMPR)=96.167     E(VDW )=13.708     E(CDIH)=18.129     E(NOE )=30.405     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1667.493        E(kin)=786.929       temperature=981.415    |
 | Etotal =880.564    grad(E)=93.966     E(BOND)=282.566    E(ANGL)=433.807    |
 | E(IMPR)=109.318    E(VDW )=12.659     E(CDIH)=14.942     E(NOE )=27.271     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1694.678        E(kin)=784.479       temperature=978.359    |
 | Etotal =910.199    grad(E)=100.647    E(BOND)=304.313    E(ANGL)=432.858    |
 | E(IMPR)=119.920    E(VDW )=13.836     E(CDIH)=17.127     E(NOE )=22.144     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1661.125        E(kin)=782.016       temperature=975.287    |
 | Etotal =879.109    grad(E)=95.134     E(BOND)=339.890    E(ANGL)=392.838    |
 | E(IMPR)=89.198     E(VDW )=13.788     E(CDIH)=18.604     E(NOE )=24.792     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1676.668        E(kin)=804.551       temperature=1003.391   |
 | Etotal =872.117    grad(E)=94.362     E(BOND)=307.700    E(ANGL)=431.200    |
 | E(IMPR)=83.655     E(VDW )=15.934     E(CDIH)=11.627     E(NOE )=22.001     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1697.112        E(kin)=807.529       temperature=1007.106   |
 | Etotal =889.583    grad(E)=93.066     E(BOND)=374.414    E(ANGL)=361.719    |
 | E(IMPR)=87.178     E(VDW )=14.651     E(CDIH)=17.409     E(NOE )=34.212     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1697.562        E(kin)=809.076       temperature=1009.035   |
 | Etotal =888.486    grad(E)=93.642     E(BOND)=296.517    E(ANGL)=432.019    |
 | E(IMPR)=104.288    E(VDW )=14.577     E(CDIH)=19.443     E(NOE )=21.642     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1704.488        E(kin)=835.292       temperature=1041.730   |
 | Etotal =869.196    grad(E)=94.361     E(BOND)=306.384    E(ANGL)=411.660    |
 | E(IMPR)=102.056    E(VDW )=12.852     E(CDIH)=13.731     E(NOE )=22.512     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1700.030        E(kin)=796.836       temperature=993.770    |
 | Etotal =903.194    grad(E)=100.029    E(BOND)=277.668    E(ANGL)=414.918    |
 | E(IMPR)=161.600    E(VDW )=12.168     E(CDIH)=10.950     E(NOE )=25.888     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1693.159        E(kin)=820.045       temperature=1022.714   |
 | Etotal =873.115    grad(E)=96.060     E(BOND)=305.427    E(ANGL)=396.706    |
 | E(IMPR)=119.472    E(VDW )=12.864     E(CDIH)=11.360     E(NOE )=27.286     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1680.510        E(kin)=781.650       temperature=974.831    |
 | Etotal =898.859    grad(E)=99.417     E(BOND)=299.485    E(ANGL)=452.700    |
 | E(IMPR)=107.964    E(VDW )=13.220     E(CDIH)=15.788     E(NOE )=9.701      |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1718.957        E(kin)=794.264       temperature=990.563    |
 | Etotal =924.693    grad(E)=98.362     E(BOND)=324.731    E(ANGL)=429.489    |
 | E(IMPR)=109.350    E(VDW )=13.868     E(CDIH)=15.936     E(NOE )=31.319     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1714.282        E(kin)=797.430       temperature=994.511    |
 | Etotal =916.852    grad(E)=101.189    E(BOND)=334.213    E(ANGL)=412.380    |
 | E(IMPR)=111.746    E(VDW )=16.529     E(CDIH)=12.493     E(NOE )=29.491     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1713.888        E(kin)=810.180       temperature=1010.412   |
 | Etotal =903.708    grad(E)=99.468     E(BOND)=309.549    E(ANGL)=424.248    |
 | E(IMPR)=113.331    E(VDW )=17.220     E(CDIH)=10.685     E(NOE )=28.675     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1706.883        E(kin)=798.997       temperature=996.464    |
 | Etotal =907.887    grad(E)=98.070     E(BOND)=295.072    E(ANGL)=463.070    |
 | E(IMPR)=100.124    E(VDW )=17.636     E(CDIH)=10.210     E(NOE )=21.774     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1718.478        E(kin)=786.478       temperature=980.852    |
 | Etotal =932.000    grad(E)=101.462    E(BOND)=357.177    E(ANGL)=424.309    |
 | E(IMPR)=103.219    E(VDW )=15.085     E(CDIH)=10.076     E(NOE )=22.134     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1689.971        E(kin)=795.971       temperature=992.692    |
 | Etotal =894.000    grad(E)=97.332     E(BOND)=335.333    E(ANGL)=396.139    |
 | E(IMPR)=107.186    E(VDW )=13.044     E(CDIH)=17.315     E(NOE )=24.983     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1689.033        E(kin)=750.111       temperature=935.496    |
 | Etotal =938.922    grad(E)=100.669    E(BOND)=278.614    E(ANGL)=504.342    |
 | E(IMPR)=120.242    E(VDW )=12.432     E(CDIH)=13.835     E(NOE )=9.457      |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1671.234        E(kin)=817.722       temperature=1019.817   |
 | Etotal =853.513    grad(E)=96.729     E(BOND)=259.549    E(ANGL)=436.044    |
 | E(IMPR)=108.016    E(VDW )=12.381     E(CDIH)=9.723      E(NOE )=27.799     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1694.822        E(kin)=800.363       temperature=998.168    |
 | Etotal =894.459    grad(E)=98.833     E(BOND)=292.824    E(ANGL)=456.165    |
 | E(IMPR)=96.354     E(VDW )=12.624     E(CDIH)=14.983     E(NOE )=21.510     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1733.577        E(kin)=814.347       temperature=1015.609   |
 | Etotal =919.230    grad(E)=99.648     E(BOND)=277.421    E(ANGL)=466.817    |
 | E(IMPR)=109.830    E(VDW )=12.636     E(CDIH)=15.186     E(NOE )=37.339     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1758.269        E(kin)=819.246       temperature=1021.718   |
 | Etotal =939.023    grad(E)=104.743    E(BOND)=349.603    E(ANGL)=437.678    |
 | E(IMPR)=109.169    E(VDW )=14.740     E(CDIH)=14.394     E(NOE )=13.440     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1712.367        E(kin)=802.380       temperature=1000.684   |
 | Etotal =909.987    grad(E)=100.051    E(BOND)=296.224    E(ANGL)=452.265    |
 | E(IMPR)=105.239    E(VDW )=14.751     E(CDIH)=18.431     E(NOE )=23.076     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1723.165        E(kin)=751.091       temperature=936.719    |
 | Etotal =972.074    grad(E)=103.754    E(BOND)=302.201    E(ANGL)=478.466    |
 | E(IMPR)=126.661    E(VDW )=15.774     E(CDIH)=22.027     E(NOE )=26.944     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1725.915        E(kin)=877.168       temperature=1093.955   |
 | Etotal =848.747    grad(E)=98.366     E(BOND)=271.751    E(ANGL)=417.459    |
 | E(IMPR)=107.117    E(VDW )=16.476     E(CDIH)=16.048     E(NOE )=19.896     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1699.697        E(kin)=867.723       temperature=1082.176   |
 | Etotal =831.974    grad(E)=97.505     E(BOND)=281.208    E(ANGL)=394.584    |
 | E(IMPR)=107.863    E(VDW )=17.397     E(CDIH)=14.745     E(NOE )=16.178     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1721.122        E(kin)=743.859       temperature=927.700    |
 | Etotal =977.263    grad(E)=101.833    E(BOND)=341.054    E(ANGL)=494.212    |
 | E(IMPR)=91.914     E(VDW )=15.927     E(CDIH)=16.039     E(NOE )=18.117     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1689.438        E(kin)=811.812       temperature=1012.447   |
 | Etotal =877.626    grad(E)=98.631     E(BOND)=295.022    E(ANGL)=418.201    |
 | E(IMPR)=115.326    E(VDW )=16.083     E(CDIH)=13.823     E(NOE )=19.171     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1689.997        E(kin)=781.134       temperature=974.187    |
 | Etotal =908.864    grad(E)=101.376    E(BOND)=290.422    E(ANGL)=439.767    |
 | E(IMPR)=135.385    E(VDW )=16.402     E(CDIH)=9.889      E(NOE )=16.998     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1706.907        E(kin)=769.765       temperature=960.009    |
 | Etotal =937.141    grad(E)=103.306    E(BOND)=321.025    E(ANGL)=450.123    |
 | E(IMPR)=114.385    E(VDW )=16.518     E(CDIH)=12.285     E(NOE )=22.806     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1703.108        E(kin)=777.310       temperature=969.418    |
 | Etotal =925.798    grad(E)=101.670    E(BOND)=323.022    E(ANGL)=456.687    |
 | E(IMPR)=99.887     E(VDW )=16.472     E(CDIH)=15.007     E(NOE )=14.722     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1698.635        E(kin)=794.234       temperature=990.525    |
 | Etotal =904.401    grad(E)=101.227    E(BOND)=264.257    E(ANGL)=485.477    |
 | E(IMPR)=90.945     E(VDW )=17.058     E(CDIH)=17.712     E(NOE )=28.951     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1720.455        E(kin)=811.775       temperature=1012.401   |
 | Etotal =908.681    grad(E)=99.414     E(BOND)=294.250    E(ANGL)=451.324    |
 | E(IMPR)=106.897    E(VDW )=19.098     E(CDIH)=21.442     E(NOE )=15.669     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1679.541        E(kin)=844.968       temperature=1053.797   |
 | Etotal =834.573    grad(E)=95.169     E(BOND)=284.171    E(ANGL)=400.186    |
 | E(IMPR)=106.597    E(VDW )=18.613     E(CDIH)=12.657     E(NOE )=12.349     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1712.139        E(kin)=819.610       temperature=1022.172   |
 | Etotal =892.529    grad(E)=100.599    E(BOND)=305.147    E(ANGL)=427.366    |
 | E(IMPR)=105.813    E(VDW )=19.852     E(CDIH)=13.740     E(NOE )=20.610     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1723.991        E(kin)=781.445       temperature=974.575    |
 | Etotal =942.546    grad(E)=100.182    E(BOND)=307.829    E(ANGL)=478.664    |
 | E(IMPR)=101.874    E(VDW )=19.618     E(CDIH)=18.098     E(NOE )=16.462     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1698.947        E(kin)=837.886       temperature=1044.965   |
 | Etotal =861.062    grad(E)=96.740     E(BOND)=285.440    E(ANGL)=422.467    |
 | E(IMPR)=96.571     E(VDW )=18.037     E(CDIH)=13.657     E(NOE )=24.889     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1712.917        E(kin)=819.265       temperature=1021.742   |
 | Etotal =893.652    grad(E)=94.515     E(BOND)=288.682    E(ANGL)=424.320    |
 | E(IMPR)=107.235    E(VDW )=16.717     E(CDIH)=15.567     E(NOE )=41.132     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1701.874        E(kin)=812.430       temperature=1013.218   |
 | Etotal =889.444    grad(E)=98.588     E(BOND)=332.559    E(ANGL)=407.237    |
 | E(IMPR)=99.314     E(VDW )=18.076     E(CDIH)=14.893     E(NOE )=17.364     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1695.871        E(kin)=811.053       temperature=1011.501   |
 | Etotal =884.818    grad(E)=98.262     E(BOND)=300.950    E(ANGL)=451.266    |
 | E(IMPR)=84.668     E(VDW )=18.826     E(CDIH)=9.816      E(NOE )=19.292     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1696.147        E(kin)=753.078       temperature=939.197    |
 | Etotal =943.069    grad(E)=103.600    E(BOND)=333.856    E(ANGL)=446.091    |
 | E(IMPR)=104.604    E(VDW )=18.263     E(CDIH)=11.159     E(NOE )=29.096     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1680.218        E(kin)=840.319       temperature=1047.999   |
 | Etotal =839.899    grad(E)=97.082     E(BOND)=285.155    E(ANGL)=402.568    |
 | E(IMPR)=105.444    E(VDW )=18.434     E(CDIH)=12.847     E(NOE )=15.450     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1703.111        E(kin)=823.195       temperature=1026.643   |
 | Etotal =879.916    grad(E)=100.430    E(BOND)=286.155    E(ANGL)=446.320    |
 | E(IMPR)=107.082    E(VDW )=19.022     E(CDIH)=14.238     E(NOE )=7.098      |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1696.311        E(kin)=836.728       temperature=1043.521   |
 | Etotal =859.582    grad(E)=100.368    E(BOND)=305.230    E(ANGL)=390.900    |
 | E(IMPR)=118.118    E(VDW )=17.387     E(CDIH)=12.332     E(NOE )=15.616     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1704.287        E(kin)=805.539       temperature=1004.623   |
 | Etotal =898.748    grad(E)=102.743    E(BOND)=322.507    E(ANGL)=391.814    |
 | E(IMPR)=133.730    E(VDW )=17.204     E(CDIH)=10.783     E(NOE )=22.710     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1708.440        E(kin)=799.205       temperature=996.724    |
 | Etotal =909.235    grad(E)=102.530    E(BOND)=288.134    E(ANGL)=470.098    |
 | E(IMPR)=104.332    E(VDW )=16.242     E(CDIH)=10.203     E(NOE )=20.226     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1700.909        E(kin)=807.037       temperature=1006.492   |
 | Etotal =893.872    grad(E)=97.907     E(BOND)=327.891    E(ANGL)=412.576    |
 | E(IMPR)=109.066    E(VDW )=15.496     E(CDIH)=11.456     E(NOE )=17.386     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1698.462        E(kin)=840.645       temperature=1048.406   |
 | Etotal =857.817    grad(E)=99.613     E(BOND)=277.520    E(ANGL)=431.840    |
 | E(IMPR)=97.826     E(VDW )=15.481     E(CDIH)=15.935     E(NOE )=19.215     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1688.119        E(kin)=793.120       temperature=989.136    |
 | Etotal =894.999    grad(E)=101.386    E(BOND)=271.061    E(ANGL)=479.666    |
 | E(IMPR)=99.384     E(VDW )=14.959     E(CDIH)=13.326     E(NOE )=16.603     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1701.967        E(kin)=781.152       temperature=974.210    |
 | Etotal =920.815    grad(E)=103.348    E(BOND)=366.188    E(ANGL)=379.526    |
 | E(IMPR)=124.572    E(VDW )=16.170     E(CDIH)=11.792     E(NOE )=22.568     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1687.758        E(kin)=828.948       temperature=1033.818   |
 | Etotal =858.810    grad(E)=98.058     E(BOND)=294.562    E(ANGL)=417.990    |
 | E(IMPR)=102.917    E(VDW )=15.985     E(CDIH)=14.601     E(NOE )=12.756     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1680.249        E(kin)=802.675       temperature=1001.052   |
 | Etotal =877.573    grad(E)=100.759    E(BOND)=281.583    E(ANGL)=446.668    |
 | E(IMPR)=105.765    E(VDW )=17.361     E(CDIH)=12.538     E(NOE )=13.657     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1719.116        E(kin)=827.639       temperature=1032.186   |
 | Etotal =891.476    grad(E)=101.600    E(BOND)=275.014    E(ANGL)=467.208    |
 | E(IMPR)=101.977    E(VDW )=17.039     E(CDIH)=11.865     E(NOE )=18.374     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1708.172        E(kin)=785.728       temperature=979.917    |
 | Etotal =922.444    grad(E)=100.832    E(BOND)=322.957    E(ANGL)=433.382    |
 | E(IMPR)=108.451    E(VDW )=16.704     E(CDIH)=11.272     E(NOE )=29.678     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1692.262        E(kin)=803.885       temperature=1002.561   |
 | Etotal =888.377    grad(E)=99.888     E(BOND)=299.504    E(ANGL)=424.021    |
 | E(IMPR)=107.231    E(VDW )=15.400     E(CDIH)=16.447     E(NOE )=25.774     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1718.286        E(kin)=791.341       temperature=986.917    |
 | Etotal =926.945    grad(E)=102.603    E(BOND)=310.366    E(ANGL)=432.653    |
 | E(IMPR)=120.388    E(VDW )=15.029     E(CDIH)=15.836     E(NOE )=32.672     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1708.963        E(kin)=824.580       temperature=1028.371   |
 | Etotal =884.383    grad(E)=100.300    E(BOND)=320.743    E(ANGL)=414.101    |
 | E(IMPR)=94.849     E(VDW )=16.621     E(CDIH)=12.049     E(NOE )=26.020     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1706.446        E(kin)=759.296       temperature=946.952    |
 | Etotal =947.150    grad(E)=103.003    E(BOND)=275.039    E(ANGL)=508.644    |
 | E(IMPR)=111.095    E(VDW )=16.184     E(CDIH)=12.564     E(NOE )=23.625     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1713.357        E(kin)=815.568       temperature=1017.132   |
 | Etotal =897.789    grad(E)=105.756    E(BOND)=308.994    E(ANGL)=416.905    |
 | E(IMPR)=120.595    E(VDW )=16.103     E(CDIH)=13.743     E(NOE )=21.448     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1692.839        E(kin)=794.669       temperature=991.067    |
 | Etotal =898.171    grad(E)=101.619    E(BOND)=319.513    E(ANGL)=403.497    |
 | E(IMPR)=111.008    E(VDW )=17.999     E(CDIH)=13.042     E(NOE )=33.113     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1718.673        E(kin)=795.105       temperature=991.612    |
 | Etotal =923.568    grad(E)=103.281    E(BOND)=312.881    E(ANGL)=434.285    |
 | E(IMPR)=122.473    E(VDW )=17.734     E(CDIH)=13.487     E(NOE )=22.709     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1694.416        E(kin)=822.720       temperature=1026.050   |
 | Etotal =871.697    grad(E)=99.010     E(BOND)=320.342    E(ANGL)=398.368    |
 | E(IMPR)=106.490    E(VDW )=17.467     E(CDIH)=15.507     E(NOE )=13.523     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1699.157        E(kin)=799.548       temperature=997.152    |
 | Etotal =899.609    grad(E)=99.497     E(BOND)=338.838    E(ANGL)=412.726    |
 | E(IMPR)=89.904     E(VDW )=18.167     E(CDIH)=14.882     E(NOE )=25.091     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1697.147        E(kin)=814.915       temperature=1016.317   |
 | Etotal =882.232    grad(E)=98.800     E(BOND)=285.921    E(ANGL)=434.614    |
 | E(IMPR)=115.788    E(VDW )=17.465     E(CDIH)=14.191     E(NOE )=14.253     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1686.906        E(kin)=811.397       temperature=1011.929   |
 | Etotal =875.509    grad(E)=100.759    E(BOND)=267.315    E(ANGL)=452.563    |
 | E(IMPR)=108.436    E(VDW )=17.382     E(CDIH)=18.792     E(NOE )=11.022     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1697.788        E(kin)=805.996       temperature=1005.193   |
 | Etotal =891.792    grad(E)=99.006     E(BOND)=261.555    E(ANGL)=450.244    |
 | E(IMPR)=115.215    E(VDW )=16.270     E(CDIH)=21.244     E(NOE )=27.265     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1693.901        E(kin)=813.484       temperature=1014.533   |
 | Etotal =880.417    grad(E)=99.451     E(BOND)=301.234    E(ANGL)=409.243    |
 | E(IMPR)=114.704    E(VDW )=15.610     E(CDIH)=15.939     E(NOE )=23.687     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1721.173        E(kin)=802.785       temperature=1001.189   |
 | Etotal =918.388    grad(E)=103.351    E(BOND)=314.314    E(ANGL)=453.137    |
 | E(IMPR)=88.498     E(VDW )=17.143     E(CDIH)=18.061     E(NOE )=27.234     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1703.552        E(kin)=831.461       temperature=1036.952   |
 | Etotal =872.091    grad(E)=100.593    E(BOND)=278.853    E(ANGL)=414.610    |
 | E(IMPR)=125.889    E(VDW )=17.424     E(CDIH)=18.884     E(NOE )=16.430     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1700.693        E(kin)=805.894       temperature=1005.066   |
 | Etotal =894.799    grad(E)=101.970    E(BOND)=284.756    E(ANGL)=444.763    |
 | E(IMPR)=115.046    E(VDW )=18.809     E(CDIH)=17.387     E(NOE )=14.038     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1702.711        E(kin)=790.216       temperature=985.514    |
 | Etotal =912.495    grad(E)=98.053     E(BOND)=291.082    E(ANGL)=429.495    |
 | E(IMPR)=126.288    E(VDW )=20.803     E(CDIH)=18.041     E(NOE )=26.786     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1714.378        E(kin)=817.571       temperature=1019.630   |
 | Etotal =896.807    grad(E)=97.586     E(BOND)=283.823    E(ANGL)=441.608    |
 | E(IMPR)=105.301    E(VDW )=21.728     E(CDIH)=17.852     E(NOE )=26.494     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1728.739        E(kin)=793.221       temperature=989.261    |
 | Etotal =935.518    grad(E)=103.029    E(BOND)=311.980    E(ANGL)=464.182    |
 | E(IMPR)=110.822    E(VDW )=22.231     E(CDIH)=12.294     E(NOE )=14.009     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1691.494        E(kin)=858.663       temperature=1070.877   |
 | Etotal =832.831    grad(E)=96.422     E(BOND)=282.098    E(ANGL)=388.938    |
 | E(IMPR)=101.450    E(VDW )=22.681     E(CDIH)=12.007     E(NOE )=25.658     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1698.040        E(kin)=749.491       temperature=934.723    |
 | Etotal =948.549    grad(E)=101.290    E(BOND)=355.989    E(ANGL)=430.040    |
 | E(IMPR)=103.184    E(VDW )=22.880     E(CDIH)=10.443     E(NOE )=26.012     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1701.175        E(kin)=821.971       temperature=1025.117   |
 | Etotal =879.204    grad(E)=99.301     E(BOND)=305.260    E(ANGL)=413.353    |
 | E(IMPR)=97.856     E(VDW )=21.857     E(CDIH)=15.050     E(NOE )=25.828     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1729.718        E(kin)=787.170       temperature=981.715    |
 | Etotal =942.548    grad(E)=102.853    E(BOND)=349.682    E(ANGL)=427.359    |
 | E(IMPR)=97.506     E(VDW )=20.940     E(CDIH)=14.445     E(NOE )=32.617     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1708.665        E(kin)=835.360       temperature=1041.815   |
 | Etotal =873.304    grad(E)=100.257    E(BOND)=311.974    E(ANGL)=414.498    |
 | E(IMPR)=83.283     E(VDW )=20.693     E(CDIH)=14.951     E(NOE )=27.905     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1699.673        E(kin)=806.328       temperature=1005.608   |
 | Etotal =893.344    grad(E)=99.586     E(BOND)=323.760    E(ANGL)=416.233    |
 | E(IMPR)=92.284     E(VDW )=20.537     E(CDIH)=11.631     E(NOE )=28.900     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1717.367        E(kin)=801.267       temperature=999.296    |
 | Etotal =916.099    grad(E)=100.897    E(BOND)=343.443    E(ANGL)=391.760    |
 | E(IMPR)=115.974    E(VDW )=20.727     E(CDIH)=11.431     E(NOE )=32.765     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1716.554        E(kin)=787.106       temperature=981.635    |
 | Etotal =929.448    grad(E)=104.191    E(BOND)=321.889    E(ANGL)=440.274    |
 | E(IMPR)=107.689    E(VDW )=19.416     E(CDIH)=20.595     E(NOE )=19.585     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1684.086        E(kin)=802.743       temperature=1001.137   |
 | Etotal =881.343    grad(E)=100.137    E(BOND)=273.070    E(ANGL)=427.657    |
 | E(IMPR)=122.127    E(VDW )=18.111     E(CDIH)=16.295     E(NOE )=24.083     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1679.969        E(kin)=769.822       temperature=960.079    |
 | Etotal =910.147    grad(E)=103.210    E(BOND)=292.580    E(ANGL)=455.913    |
 | E(IMPR)=125.502    E(VDW )=16.863     E(CDIH)=9.330      E(NOE )=9.958      |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2088.775        E(kin)=784.573       temperature=978.476    |
 | Etotal =1304.201   grad(E)=105.285    E(BOND)=289.970    E(ANGL)=432.561    |
 | E(IMPR)=119.445    E(VDW )=10.234     E(CDIH)=435.430    E(NOE )=16.561     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1643.184        E(kin)=773.522       temperature=964.694    |
 | Etotal =869.662    grad(E)=88.467     E(BOND)=276.046    E(ANGL)=398.924    |
 | E(IMPR)=88.730     E(VDW )=11.926     E(CDIH)=32.084     E(NOE )=61.951     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01547     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1647.240        E(kin)=773.522       temperature=964.694    |
 | Etotal =873.718    grad(E)=88.470     E(BOND)=276.046    E(ANGL)=398.924    |
 | E(IMPR)=88.730     E(VDW )=15.982     E(CDIH)=32.084     E(NOE )=61.951     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1583.690        E(kin)=723.659       temperature=902.507    |
 | Etotal =860.031    grad(E)=87.728     E(BOND)=239.059    E(ANGL)=413.700    |
 | E(IMPR)=95.846     E(VDW )=25.753     E(CDIH)=32.088     E(NOE )=53.584     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00279     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1592.862        E(kin)=723.659       temperature=902.507    |
 | Etotal =869.203    grad(E)=87.730     E(BOND)=239.059    E(ANGL)=413.700    |
 | E(IMPR)=95.846     E(VDW )=34.925     E(CDIH)=32.088     E(NOE )=53.584     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1519.510        E(kin)=650.891       temperature=811.756    |
 | Etotal =868.619    grad(E)=90.948     E(BOND)=234.205    E(ANGL)=403.735    |
 | E(IMPR)=108.592    E(VDW )=15.800     E(CDIH)=34.762     E(NOE )=71.525     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.955007     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1524.708        E(kin)=650.891       temperature=811.756    |
 | Etotal =873.817    grad(E)=90.947     E(BOND)=234.205    E(ANGL)=403.735    |
 | E(IMPR)=108.592    E(VDW )=20.998     E(CDIH)=34.762     E(NOE )=71.525     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1399.067        E(kin)=619.659       temperature=772.805    |
 | Etotal =779.408    grad(E)=89.640     E(BOND)=216.262    E(ANGL)=377.071    |
 | E(IMPR)=81.630     E(VDW )=17.971     E(CDIH)=39.204     E(NOE )=47.270     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.966006     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1404.715        E(kin)=619.659       temperature=772.805    |
 | Etotal =785.056    grad(E)=89.645     E(BOND)=216.262    E(ANGL)=377.071    |
 | E(IMPR)=81.630     E(VDW )=23.619     E(CDIH)=39.204     E(NOE )=47.270     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1297.721        E(kin)=617.923       temperature=770.639    |
 | Etotal =679.798    grad(E)=77.367     E(BOND)=195.286    E(ANGL)=315.056    |
 | E(IMPR)=84.127     E(VDW )=19.663     E(CDIH)=13.562     E(NOE )=52.104     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02752     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1303.723        E(kin)=617.923       temperature=770.639    |
 | Etotal =685.800    grad(E)=77.370     E(BOND)=195.286    E(ANGL)=315.056    |
 | E(IMPR)=84.127     E(VDW )=25.665     E(CDIH)=13.562     E(NOE )=52.104     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1252.408        E(kin)=553.117       temperature=689.817    |
 | Etotal =699.291    grad(E)=82.209     E(BOND)=218.519    E(ANGL)=316.186    |
 | E(IMPR)=66.510     E(VDW )=23.500     E(CDIH)=22.686     E(NOE )=51.890     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.985453     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1259.454        E(kin)=553.117       temperature=689.817    |
 | Etotal =706.337    grad(E)=82.215     E(BOND)=218.519    E(ANGL)=316.186    |
 | E(IMPR)=66.510     E(VDW )=30.545     E(CDIH)=22.686     E(NOE )=51.890     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1171.468        E(kin)=506.136       temperature=631.224    |
 | Etotal =665.332    grad(E)=81.097     E(BOND)=201.048    E(ANGL)=294.389    |
 | E(IMPR)=80.134     E(VDW )=17.945     E(CDIH)=19.040     E(NOE )=52.776     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.971115     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1176.176        E(kin)=506.136       temperature=631.224    |
 | Etotal =670.041    grad(E)=81.114     E(BOND)=201.048    E(ANGL)=294.389    |
 | E(IMPR)=80.134     E(VDW )=22.653     E(CDIH)=19.040     E(NOE )=52.776     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1093.228        E(kin)=477.500       temperature=595.511    |
 | Etotal =615.728    grad(E)=77.738     E(BOND)=171.716    E(ANGL)=276.090    |
 | E(IMPR)=66.825     E(VDW )=23.291     E(CDIH)=18.537     E(NOE )=59.270     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992519     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1099.435        E(kin)=477.500       temperature=595.511    |
 | Etotal =621.935    grad(E)=77.753     E(BOND)=171.716    E(ANGL)=276.090    |
 | E(IMPR)=66.825     E(VDW )=29.498     E(CDIH)=18.537     E(NOE )=59.270     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1020.931        E(kin)=436.067       temperature=543.839    |
 | Etotal =584.863    grad(E)=75.736     E(BOND)=172.144    E(ANGL)=265.707    |
 | E(IMPR)=66.303     E(VDW )=18.950     E(CDIH)=9.653      E(NOE )=52.106     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988798     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1024.813        E(kin)=436.067       temperature=543.839    |
 | Etotal =588.746    grad(E)=75.749     E(BOND)=172.144    E(ANGL)=265.707    |
 | E(IMPR)=66.303     E(VDW )=22.833     E(CDIH)=9.653      E(NOE )=52.106     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=913.400         E(kin)=409.442       temperature=510.634    |
 | Etotal =503.957    grad(E)=66.968     E(BOND)=131.021    E(ANGL)=227.498    |
 | E(IMPR)=52.661     E(VDW )=27.220     E(CDIH)=14.062     E(NOE )=51.495     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02127     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=919.844         E(kin)=409.442       temperature=510.634    |
 | Etotal =510.402    grad(E)=66.996     E(BOND)=131.021    E(ANGL)=227.498    |
 | E(IMPR)=52.661     E(VDW )=33.665     E(CDIH)=14.062     E(NOE )=51.495     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=849.054         E(kin)=361.457       temperature=450.790    |
 | Etotal =487.597    grad(E)=66.523     E(BOND)=143.738    E(ANGL)=191.855    |
 | E(IMPR)=44.584     E(VDW )=23.623     E(CDIH)=11.340     E(NOE )=72.458     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00175     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=853.514         E(kin)=361.457       temperature=450.790    |
 | Etotal =492.056    grad(E)=66.544     E(BOND)=143.738    E(ANGL)=191.855    |
 | E(IMPR)=44.584     E(VDW )=28.082     E(CDIH)=11.340     E(NOE )=72.458     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=757.222         E(kin)=323.125       temperature=402.984    |
 | Etotal =434.097    grad(E)=61.844     E(BOND)=112.646    E(ANGL)=187.983    |
 | E(IMPR)=44.911     E(VDW )=21.696     E(CDIH)=10.741     E(NOE )=56.119     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00746     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=760.648         E(kin)=323.125       temperature=402.984    |
 | Etotal =437.522    grad(E)=61.858     E(BOND)=112.646    E(ANGL)=187.983    |
 | E(IMPR)=44.911     E(VDW )=25.121     E(CDIH)=10.741     E(NOE )=56.119     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=676.558         E(kin)=299.706       temperature=373.777    |
 | Etotal =376.852    grad(E)=59.161     E(BOND)=92.367     E(ANGL)=161.287    |
 | E(IMPR)=39.946     E(VDW )=16.282     E(CDIH)=7.711      E(NOE )=59.258     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06793     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=678.215         E(kin)=299.706       temperature=373.777    |
 | Etotal =378.509    grad(E)=59.155     E(BOND)=92.367     E(ANGL)=161.287    |
 | E(IMPR)=39.946     E(VDW )=17.939     E(CDIH)=7.711      E(NOE )=59.258     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=609.483         E(kin)=244.051       temperature=304.366    |
 | Etotal =365.433    grad(E)=58.474     E(BOND)=90.094     E(ANGL)=157.525    |
 | E(IMPR)=36.036     E(VDW )=14.984     E(CDIH)=14.369     E(NOE )=52.424     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01455     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=610.087         E(kin)=244.051       temperature=304.366    |
 | Etotal =366.036    grad(E)=58.468     E(BOND)=90.094     E(ANGL)=157.525    |
 | E(IMPR)=36.036     E(VDW )=15.588     E(CDIH)=14.369     E(NOE )=52.424     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=522.069         E(kin)=199.571       temperature=248.894    |
 | Etotal =322.497    grad(E)=53.823     E(BOND)=85.578     E(ANGL)=114.415    |
 | E(IMPR)=33.032     E(VDW )=10.972     E(CDIH)=20.229     E(NOE )=58.271     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995577     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=521.676         E(kin)=199.571       temperature=248.894    |
 | Etotal =322.104    grad(E)=53.799     E(BOND)=85.578     E(ANGL)=114.415    |
 | E(IMPR)=33.032     E(VDW )=10.579     E(CDIH)=20.229     E(NOE )=58.271     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=433.304         E(kin)=156.120       temperature=194.705    |
 | Etotal =277.183    grad(E)=49.029     E(BOND)=68.459     E(ANGL)=104.070    |
 | E(IMPR)=22.487     E(VDW )=9.284      E(CDIH)=11.940     E(NOE )=60.943     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973523     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=432.712         E(kin)=156.120       temperature=194.705    |
 | Etotal =276.592    grad(E)=49.027     E(BOND)=68.459     E(ANGL)=104.070    |
 | E(IMPR)=22.487     E(VDW )=8.693      E(CDIH)=11.940     E(NOE )=60.943     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=347.818         E(kin)=121.532       temperature=151.569    |
 | Etotal =226.285    grad(E)=42.405     E(BOND)=50.586     E(ANGL)=80.494     |
 | E(IMPR)=19.283     E(VDW )=4.686      E(CDIH)=8.179      E(NOE )=63.056     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01046     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=346.060         E(kin)=121.532       temperature=151.569    |
 | Etotal =224.528    grad(E)=42.405     E(BOND)=50.586     E(ANGL)=80.494     |
 | E(IMPR)=19.283     E(VDW )=2.929      E(CDIH)=8.179      E(NOE )=63.056     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=266.479         E(kin)=74.010        temperature=92.301     |
 | Etotal =192.469    grad(E)=37.692     E(BOND)=38.092     E(ANGL)=59.392     |
 | E(IMPR)=20.060     E(VDW )=4.234      E(CDIH)=14.788     E(NOE )=55.902     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.923014     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =125.165    grad(E)=3.274      E(BOND)=5.181      E(ANGL)=21.359     |
 | E(IMPR)=3.910      E(VDW )=27.301     E(CDIH)=13.585     E(NOE )=53.828     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.353    grad(E)=2.219      E(BOND)=4.825      E(ANGL)=20.522     |
 | E(IMPR)=3.538      E(VDW )=23.938     E(CDIH)=12.860     E(NOE )=54.670     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.680    grad(E)=1.234      E(BOND)=4.491      E(ANGL)=20.474     |
 | E(IMPR)=3.131      E(VDW )=22.161     E(CDIH)=12.751     E(NOE )=55.671     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.207    grad(E)=1.240      E(BOND)=4.247      E(ANGL)=20.007     |
 | E(IMPR)=2.974      E(VDW )=20.205     E(CDIH)=12.697     E(NOE )=57.076     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.217    grad(E)=1.091      E(BOND)=4.059      E(ANGL)=19.555     |
 | E(IMPR)=2.774      E(VDW )=20.000     E(CDIH)=11.997     E(NOE )=57.832     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.359    grad(E)=0.803      E(BOND)=4.329      E(ANGL)=19.204     |
 | E(IMPR)=2.775      E(VDW )=19.348     E(CDIH)=11.594     E(NOE )=58.110     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.811    grad(E)=0.758      E(BOND)=4.019      E(ANGL)=18.849     |
 | E(IMPR)=2.858      E(VDW )=18.869     E(CDIH)=11.720     E(NOE )=58.495     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.384    grad(E)=0.572      E(BOND)=3.887      E(ANGL)=18.613     |
 | E(IMPR)=2.816      E(VDW )=18.848     E(CDIH)=11.835     E(NOE )=58.385     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.113    grad(E)=0.644      E(BOND)=3.880      E(ANGL)=18.615     |
 | E(IMPR)=2.865      E(VDW )=18.956     E(CDIH)=11.719     E(NOE )=58.078     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.672    grad(E)=0.999      E(BOND)=4.095      E(ANGL)=18.775     |
 | E(IMPR)=2.931      E(VDW )=18.372     E(CDIH)=11.958     E(NOE )=57.540     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.191    grad(E)=0.729      E(BOND)=3.985      E(ANGL)=18.805     |
 | E(IMPR)=3.027      E(VDW )=18.157     E(CDIH)=12.175     E(NOE )=57.041     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.723    grad(E)=0.481      E(BOND)=4.024      E(ANGL)=18.521     |
 | E(IMPR)=3.019      E(VDW )=17.852     E(CDIH)=12.281     E(NOE )=57.025     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.365    grad(E)=0.459      E(BOND)=3.889      E(ANGL)=18.292     |
 | E(IMPR)=3.174      E(VDW )=17.566     E(CDIH)=12.354     E(NOE )=57.090     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.982    grad(E)=0.680      E(BOND)=3.939      E(ANGL)=18.426     |
 | E(IMPR)=3.098      E(VDW )=17.305     E(CDIH)=12.330     E(NOE )=56.883     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.748    grad(E)=0.491      E(BOND)=3.943      E(ANGL)=18.402     |
 | E(IMPR)=3.024      E(VDW )=17.103     E(CDIH)=12.193     E(NOE )=57.083     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.508    grad(E)=0.356      E(BOND)=3.888      E(ANGL)=18.387     |
 | E(IMPR)=2.938      E(VDW )=16.813     E(CDIH)=12.000     E(NOE )=57.482     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.366    grad(E)=0.422      E(BOND)=3.822      E(ANGL)=18.266     |
 | E(IMPR)=2.951      E(VDW )=16.974     E(CDIH)=11.939     E(NOE )=57.414     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.214    grad(E)=0.384      E(BOND)=3.867      E(ANGL)=18.176     |
 | E(IMPR)=2.967      E(VDW )=17.002     E(CDIH)=11.870     E(NOE )=57.332     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.074    grad(E)=0.426      E(BOND)=3.781      E(ANGL)=18.098     |
 | E(IMPR)=2.982      E(VDW )=16.839     E(CDIH)=11.828     E(NOE )=57.545     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.933    grad(E)=0.335      E(BOND)=3.666      E(ANGL)=18.071     |
 | E(IMPR)=2.923      E(VDW )=16.977     E(CDIH)=11.766     E(NOE )=57.530     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.812    grad(E)=0.288      E(BOND)=3.677      E(ANGL)=18.162     |
 | E(IMPR)=2.968      E(VDW )=16.994     E(CDIH)=11.596     E(NOE )=57.415     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.727    grad(E)=0.267      E(BOND)=3.632      E(ANGL)=18.054     |
 | E(IMPR)=2.984      E(VDW )=17.053     E(CDIH)=11.573     E(NOE )=57.431     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.594    grad(E)=0.561      E(BOND)=3.668      E(ANGL)=18.016     |
 | E(IMPR)=3.068      E(VDW )=16.896     E(CDIH)=11.548     E(NOE )=57.398     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.400    grad(E)=0.350      E(BOND)=3.569      E(ANGL)=17.889     |
 | E(IMPR)=3.192      E(VDW )=17.095     E(CDIH)=11.289     E(NOE )=57.366     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.198    grad(E)=0.401      E(BOND)=3.573      E(ANGL)=18.086     |
 | E(IMPR)=3.297      E(VDW )=16.783     E(CDIH)=10.948     E(NOE )=57.511     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.062    grad(E)=0.298      E(BOND)=3.428      E(ANGL)=18.228     |
 | E(IMPR)=3.253      E(VDW )=16.427     E(CDIH)=10.724     E(NOE )=58.001     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.928    grad(E)=0.391      E(BOND)=3.398      E(ANGL)=18.496     |
 | E(IMPR)=3.229      E(VDW )=16.080     E(CDIH)=10.558     E(NOE )=58.166     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.860    grad(E)=0.315      E(BOND)=3.467      E(ANGL)=18.410     |
 | E(IMPR)=3.218      E(VDW )=16.042     E(CDIH)=10.467     E(NOE )=58.255     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.765    grad(E)=0.325      E(BOND)=3.504      E(ANGL)=18.023     |
 | E(IMPR)=3.222      E(VDW )=16.140     E(CDIH)=10.265     E(NOE )=58.611     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.675    grad(E)=0.436      E(BOND)=3.443      E(ANGL)=17.806     |
 | E(IMPR)=3.189      E(VDW )=16.044     E(CDIH)=10.186     E(NOE )=59.008     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.559    grad(E)=0.387      E(BOND)=3.493      E(ANGL)=17.893     |
 | E(IMPR)=3.103      E(VDW )=15.651     E(CDIH)=9.952      E(NOE )=59.467     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.488    grad(E)=0.211      E(BOND)=3.516      E(ANGL)=17.813     |
 | E(IMPR)=3.054      E(VDW )=15.493     E(CDIH)=9.737      E(NOE )=59.875     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.461    grad(E)=0.226      E(BOND)=3.490      E(ANGL)=17.792     |
 | E(IMPR)=3.049      E(VDW )=15.438     E(CDIH)=9.755      E(NOE )=59.936     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.397    grad(E)=0.257      E(BOND)=3.506      E(ANGL)=17.734     |
 | E(IMPR)=3.127      E(VDW )=15.468     E(CDIH)=9.762      E(NOE )=59.800     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.288    grad(E)=0.351      E(BOND)=3.554      E(ANGL)=17.885     |
 | E(IMPR)=3.207      E(VDW )=15.305     E(CDIH)=9.812      E(NOE )=59.525     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.162    grad(E)=0.467      E(BOND)=3.470      E(ANGL)=17.948     |
 | E(IMPR)=3.271      E(VDW )=15.169     E(CDIH)=9.902      E(NOE )=59.402     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.011    grad(E)=0.481      E(BOND)=3.522      E(ANGL)=18.189     |
 | E(IMPR)=3.247      E(VDW )=14.766     E(CDIH)=10.013     E(NOE )=59.273     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.800    grad(E)=0.769      E(BOND)=3.477      E(ANGL)=18.224     |
 | E(IMPR)=3.322      E(VDW )=14.726     E(CDIH)=10.242     E(NOE )=58.810     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.632    grad(E)=0.485      E(BOND)=3.584      E(ANGL)=18.032     |
 | E(IMPR)=3.324      E(VDW )=14.698     E(CDIH)=10.464     E(NOE )=58.530     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.445    grad(E)=0.261      E(BOND)=3.797      E(ANGL)=18.027     |
 | E(IMPR)=3.382      E(VDW )=14.511     E(CDIH)=10.528     E(NOE )=58.200     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.112 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.112  E(NOE)=  43.106

 NOEPRI: RMS diff. =   0.085,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.085,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.851939E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.706  Energy=    0.009 C=    1.000 Equil=  -70.065 Delta=   -5.359
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.048  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.714
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.683
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.68333     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.373610E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.488
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.488489     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.394
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.394051     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_11.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_11.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  815549052.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.08844      0.06065      0.18809
         ang. mom. [amu A/ps]  : -11163.89183  47453.07627 -60958.24121
         kin. ener. [Kcal/mol] :      1.50694
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1511.051        E(kin)=731.523       temperature=912.315    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1951.790        E(kin)=802.657       temperature=1001.030   |
 | Etotal =1149.133   grad(E)=57.186     E(BOND)=210.303    E(ANGL)=383.599    |
 | E(IMPR)=90.842     E(VDW )=11.003     E(CDIH)=152.521    E(NOE )=300.865    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1818.737        E(kin)=797.300       temperature=994.348    |
 | Etotal =1021.437   grad(E)=54.401     E(BOND)=190.759    E(ANGL)=345.841    |
 | E(IMPR)=102.102    E(VDW )=12.905     E(CDIH)=105.086    E(NOE )=264.744    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1867.988        E(kin)=804.040       temperature=1002.754   |
 | Etotal =1063.948   grad(E)=56.520     E(BOND)=229.853    E(ANGL)=416.424    |
 | E(IMPR)=92.029     E(VDW )=16.103     E(CDIH)=97.687     E(NOE )=211.853    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1781.416        E(kin)=802.086       temperature=1000.317   |
 | Etotal =979.330    grad(E)=54.668     E(BOND)=190.192    E(ANGL)=357.334    |
 | E(IMPR)=98.213     E(VDW )=19.763     E(CDIH)=98.185     E(NOE )=215.643    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1813.857        E(kin)=818.110       temperature=1020.302   |
 | Etotal =995.747    grad(E)=53.910     E(BOND)=209.608    E(ANGL)=405.590    |
 | E(IMPR)=83.639     E(VDW )=20.840     E(CDIH)=97.954     E(NOE )=178.115    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1800.877        E(kin)=805.892       temperature=1005.063   |
 | Etotal =994.986    grad(E)=51.206     E(BOND)=175.622    E(ANGL)=416.365    |
 | E(IMPR)=109.839    E(VDW )=23.697     E(CDIH)=93.757     E(NOE )=175.705    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1729.400        E(kin)=831.534       temperature=1037.044   |
 | Etotal =897.866    grad(E)=53.105     E(BOND)=179.808    E(ANGL)=380.683    |
 | E(IMPR)=74.937     E(VDW )=24.290     E(CDIH)=98.364     E(NOE )=139.784    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1681.169        E(kin)=822.888       temperature=1026.260   |
 | Etotal =858.281    grad(E)=54.492     E(BOND)=216.315    E(ANGL)=359.878    |
 | E(IMPR)=102.216    E(VDW )=25.671     E(CDIH)=77.510     E(NOE )=76.692     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1548.708        E(kin)=755.461       temperature=942.169    |
 | Etotal =793.248    grad(E)=51.332     E(BOND)=178.369    E(ANGL)=378.975    |
 | E(IMPR)=76.920     E(VDW )=24.345     E(CDIH)=73.532     E(NOE )=61.108     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1593.081        E(kin)=810.670       temperature=1011.023   |
 | Etotal =782.411    grad(E)=53.492     E(BOND)=190.840    E(ANGL)=402.975    |
 | E(IMPR)=69.498     E(VDW )=17.614     E(CDIH)=65.926     E(NOE )=35.557     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1567.323        E(kin)=785.657       temperature=979.827    |
 | Etotal =781.667    grad(E)=53.419     E(BOND)=194.010    E(ANGL)=364.734    |
 | E(IMPR)=100.761    E(VDW )=15.207     E(CDIH)=58.774     E(NOE )=48.181     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1472.101        E(kin)=831.146       temperature=1036.559   |
 | Etotal =640.956    grad(E)=51.493     E(BOND)=165.861    E(ANGL)=293.837    |
 | E(IMPR)=62.165     E(VDW )=17.254     E(CDIH)=66.854     E(NOE )=34.985     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1478.658        E(kin)=788.276       temperature=983.094    |
 | Etotal =690.382    grad(E)=52.351     E(BOND)=168.999    E(ANGL)=327.036    |
 | E(IMPR)=79.000     E(VDW )=17.607     E(CDIH)=59.211     E(NOE )=38.530     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1497.802        E(kin)=815.651       temperature=1017.235   |
 | Etotal =682.150    grad(E)=51.938     E(BOND)=189.583    E(ANGL)=286.679    |
 | E(IMPR)=84.398     E(VDW )=18.102     E(CDIH)=50.070     E(NOE )=53.318     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1510.530        E(kin)=805.360       temperature=1004.401   |
 | Etotal =705.169    grad(E)=51.108     E(BOND)=173.981    E(ANGL)=331.555    |
 | E(IMPR)=92.721     E(VDW )=17.352     E(CDIH)=30.226     E(NOE )=59.334     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1540.657        E(kin)=784.122       temperature=977.913    |
 | Etotal =756.535    grad(E)=51.971     E(BOND)=181.978    E(ANGL)=385.328    |
 | E(IMPR)=98.342     E(VDW )=14.788     E(CDIH)=33.598     E(NOE )=42.501     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1546.300        E(kin)=797.213       temperature=994.240    |
 | Etotal =749.086    grad(E)=52.346     E(BOND)=202.297    E(ANGL)=334.845    |
 | E(IMPR)=91.035     E(VDW )=14.568     E(CDIH)=43.714     E(NOE )=62.628     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1560.981        E(kin)=768.352       temperature=958.246    |
 | Etotal =792.630    grad(E)=54.405     E(BOND)=200.029    E(ANGL)=394.000    |
 | E(IMPR)=72.826     E(VDW )=16.012     E(CDIH)=53.891     E(NOE )=55.872     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1563.086        E(kin)=794.844       temperature=991.286    |
 | Etotal =768.242    grad(E)=53.408     E(BOND)=165.274    E(ANGL)=380.007    |
 | E(IMPR)=86.526     E(VDW )=17.928     E(CDIH)=40.137     E(NOE )=78.369     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1601.210        E(kin)=790.688       temperature=986.102    |
 | Etotal =810.522    grad(E)=54.555     E(BOND)=213.462    E(ANGL)=392.268    |
 | E(IMPR)=72.525     E(VDW )=20.021     E(CDIH)=39.478     E(NOE )=72.769     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1578.782        E(kin)=774.427       temperature=965.822    |
 | Etotal =804.356    grad(E)=54.441     E(BOND)=177.747    E(ANGL)=389.967    |
 | E(IMPR)=96.779     E(VDW )=20.008     E(CDIH)=44.014     E(NOE )=75.840     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1573.781        E(kin)=816.364       temperature=1018.124   |
 | Etotal =757.417    grad(E)=51.391     E(BOND)=160.229    E(ANGL)=397.565    |
 | E(IMPR)=82.335     E(VDW )=20.200     E(CDIH)=37.230     E(NOE )=59.859     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1599.137        E(kin)=829.201       temperature=1034.134   |
 | Etotal =769.936    grad(E)=50.991     E(BOND)=174.540    E(ANGL)=346.719    |
 | E(IMPR)=88.949     E(VDW )=19.936     E(CDIH)=42.718     E(NOE )=97.073     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1600.019        E(kin)=784.084       temperature=977.866    |
 | Etotal =815.935    grad(E)=54.420     E(BOND)=197.124    E(ANGL)=361.717    |
 | E(IMPR)=109.164    E(VDW )=19.738     E(CDIH)=35.030     E(NOE )=93.162     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1593.811        E(kin)=800.063       temperature=997.795    |
 | Etotal =793.747    grad(E)=55.095     E(BOND)=200.081    E(ANGL)=356.088    |
 | E(IMPR)=106.918    E(VDW )=20.946     E(CDIH)=30.081     E(NOE )=79.634     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1612.120        E(kin)=795.393       temperature=991.970    |
 | Etotal =816.727    grad(E)=55.080     E(BOND)=206.589    E(ANGL)=403.719    |
 | E(IMPR)=89.269     E(VDW )=24.121     E(CDIH)=42.233     E(NOE )=50.796     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1573.851        E(kin)=805.393       temperature=1004.442   |
 | Etotal =768.457    grad(E)=55.152     E(BOND)=188.531    E(ANGL)=371.418    |
 | E(IMPR)=72.888     E(VDW )=23.202     E(CDIH)=55.232     E(NOE )=57.187     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1594.599        E(kin)=820.564       temperature=1023.363   |
 | Etotal =774.034    grad(E)=54.119     E(BOND)=212.068    E(ANGL)=338.660    |
 | E(IMPR)=92.596     E(VDW )=22.282     E(CDIH)=55.439     E(NOE )=52.990     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1572.009        E(kin)=772.957       temperature=963.990    |
 | Etotal =799.052    grad(E)=53.053     E(BOND)=201.827    E(ANGL)=382.555    |
 | E(IMPR)=82.682     E(VDW )=22.113     E(CDIH)=45.196     E(NOE )=64.679     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1588.412        E(kin)=805.529       temperature=1004.612   |
 | Etotal =782.882    grad(E)=52.454     E(BOND)=211.059    E(ANGL)=356.399    |
 | E(IMPR)=92.507     E(VDW )=21.567     E(CDIH)=49.322     E(NOE )=52.028     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1604.293        E(kin)=802.045       temperature=1000.266   |
 | Etotal =802.249    grad(E)=56.071     E(BOND)=203.351    E(ANGL)=371.217    |
 | E(IMPR)=85.387     E(VDW )=23.127     E(CDIH)=58.271     E(NOE )=60.896     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1643.435        E(kin)=807.060       temperature=1006.520   |
 | Etotal =836.375    grad(E)=56.404     E(BOND)=170.021    E(ANGL)=414.677    |
 | E(IMPR)=106.454    E(VDW )=28.368     E(CDIH)=88.839     E(NOE )=28.017     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1639.079        E(kin)=802.297       temperature=1000.581   |
 | Etotal =836.782    grad(E)=56.888     E(BOND)=220.939    E(ANGL)=355.952    |
 | E(IMPR)=99.902     E(VDW )=36.566     E(CDIH)=79.108     E(NOE )=44.315     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1603.107        E(kin)=761.139       temperature=949.251    |
 | Etotal =841.967    grad(E)=55.163     E(BOND)=207.761    E(ANGL)=391.699    |
 | E(IMPR)=101.842    E(VDW )=43.206     E(CDIH)=73.332     E(NOE )=24.127     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1628.250        E(kin)=818.981       temperature=1021.388   |
 | Etotal =809.268    grad(E)=54.731     E(BOND)=200.192    E(ANGL)=373.067    |
 | E(IMPR)=95.802     E(VDW )=44.934     E(CDIH)=80.770     E(NOE )=14.504     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1654.564        E(kin)=786.712       temperature=981.143    |
 | Etotal =867.852    grad(E)=56.258     E(BOND)=185.701    E(ANGL)=400.160    |
 | E(IMPR)=111.475    E(VDW )=43.953     E(CDIH)=102.518    E(NOE )=24.046     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1637.575        E(kin)=857.768       temperature=1069.761   |
 | Etotal =779.807    grad(E)=52.400     E(BOND)=184.721    E(ANGL)=357.762    |
 | E(IMPR)=89.163     E(VDW )=44.443     E(CDIH)=78.444     E(NOE )=25.273     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1614.439        E(kin)=798.438       temperature=995.768    |
 | Etotal =816.001    grad(E)=54.875     E(BOND)=213.060    E(ANGL)=349.329    |
 | E(IMPR)=114.100    E(VDW )=43.225     E(CDIH)=75.357     E(NOE )=20.929     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1672.264        E(kin)=833.283       temperature=1039.224   |
 | Etotal =838.981    grad(E)=57.127     E(BOND)=213.272    E(ANGL)=364.641    |
 | E(IMPR)=103.248    E(VDW )=41.068     E(CDIH)=89.718     E(NOE )=27.034     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1660.073        E(kin)=825.305       temperature=1029.275   |
 | Etotal =834.768    grad(E)=56.283     E(BOND)=212.936    E(ANGL)=387.359    |
 | E(IMPR)=70.169     E(VDW )=40.334     E(CDIH)=102.077    E(NOE )=21.893     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1694.539        E(kin)=818.848       temperature=1021.222   |
 | Etotal =875.690    grad(E)=59.596     E(BOND)=254.769    E(ANGL)=358.389    |
 | E(IMPR)=110.346    E(VDW )=38.427     E(CDIH)=98.189     E(NOE )=15.570     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1652.008        E(kin)=836.954       temperature=1043.803   |
 | Etotal =815.054    grad(E)=57.353     E(BOND)=215.681    E(ANGL)=358.733    |
 | E(IMPR)=103.896    E(VDW )=36.134     E(CDIH)=78.802     E(NOE )=21.809     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1595.806        E(kin)=798.655       temperature=996.038    |
 | Etotal =797.152    grad(E)=54.240     E(BOND)=204.122    E(ANGL)=371.660    |
 | E(IMPR)=95.079     E(VDW )=35.175     E(CDIH)=71.551     E(NOE )=19.565     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1586.220        E(kin)=827.319       temperature=1031.787   |
 | Etotal =758.901    grad(E)=54.169     E(BOND)=195.976    E(ANGL)=357.479    |
 | E(IMPR)=79.505     E(VDW )=33.134     E(CDIH)=56.327     E(NOE )=36.481     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1547.317        E(kin)=776.500       temperature=968.408    |
 | Etotal =770.817    grad(E)=54.486     E(BOND)=200.355    E(ANGL)=385.699    |
 | E(IMPR)=83.043     E(VDW )=29.690     E(CDIH)=56.042     E(NOE )=15.987     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1549.853        E(kin)=783.385       temperature=976.994    |
 | Etotal =766.468    grad(E)=56.290     E(BOND)=208.026    E(ANGL)=374.280    |
 | E(IMPR)=88.326     E(VDW )=26.277     E(CDIH)=55.253     E(NOE )=14.305     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1587.305        E(kin)=798.848       temperature=996.279    |
 | Etotal =788.457    grad(E)=54.953     E(BOND)=222.485    E(ANGL)=368.946    |
 | E(IMPR)=119.646    E(VDW )=23.630     E(CDIH)=40.218     E(NOE )=13.532     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1591.173        E(kin)=838.982       temperature=1046.331   |
 | Etotal =752.192    grad(E)=53.390     E(BOND)=194.834    E(ANGL)=371.716    |
 | E(IMPR)=86.002     E(VDW )=18.797     E(CDIH)=40.814     E(NOE )=40.029     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1582.385        E(kin)=797.622       temperature=994.750    |
 | Etotal =784.763    grad(E)=57.129     E(BOND)=238.886    E(ANGL)=330.718    |
 | E(IMPR)=84.009     E(VDW )=19.102     E(CDIH)=62.940     E(NOE )=49.107     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1611.451        E(kin)=775.681       temperature=967.386    |
 | Etotal =835.770    grad(E)=57.906     E(BOND)=232.278    E(ANGL)=393.168    |
 | E(IMPR)=108.176    E(VDW )=18.217     E(CDIH)=53.335     E(NOE )=30.597     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1604.695        E(kin)=808.407       temperature=1008.201   |
 | Etotal =796.288    grad(E)=59.151     E(BOND)=211.256    E(ANGL)=406.399    |
 | E(IMPR)=71.248     E(VDW )=18.080     E(CDIH)=49.463     E(NOE )=39.842     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1587.815        E(kin)=765.952       temperature=955.254    |
 | Etotal =821.863    grad(E)=60.162     E(BOND)=257.596    E(ANGL)=394.096    |
 | E(IMPR)=85.618     E(VDW )=16.467     E(CDIH)=50.995     E(NOE )=17.092     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1596.729        E(kin)=781.474       temperature=974.611    |
 | Etotal =815.255    grad(E)=56.566     E(BOND)=221.110    E(ANGL)=400.002    |
 | E(IMPR)=86.121     E(VDW )=17.858     E(CDIH)=68.970     E(NOE )=21.194     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1584.632        E(kin)=801.255       temperature=999.281    |
 | Etotal =783.377    grad(E)=58.226     E(BOND)=213.362    E(ANGL)=381.763    |
 | E(IMPR)=89.488     E(VDW )=18.687     E(CDIH)=44.544     E(NOE )=35.532     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1555.568        E(kin)=829.684       temperature=1034.735   |
 | Etotal =725.885    grad(E)=54.964     E(BOND)=214.547    E(ANGL)=329.161    |
 | E(IMPR)=81.214     E(VDW )=19.994     E(CDIH)=49.120     E(NOE )=31.848     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1608.009        E(kin)=834.342       temperature=1040.545   |
 | Etotal =773.667    grad(E)=57.110     E(BOND)=198.816    E(ANGL)=385.096    |
 | E(IMPR)=90.148     E(VDW )=18.476     E(CDIH)=48.079     E(NOE )=33.053     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1546.966        E(kin)=807.369       temperature=1006.906   |
 | Etotal =739.597    grad(E)=56.745     E(BOND)=211.682    E(ANGL)=341.761    |
 | E(IMPR)=98.343     E(VDW )=18.981     E(CDIH)=34.424     E(NOE )=34.406     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1574.245        E(kin)=786.090       temperature=980.368    |
 | Etotal =788.155    grad(E)=57.970     E(BOND)=238.814    E(ANGL)=388.586    |
 | E(IMPR)=86.230     E(VDW )=17.286     E(CDIH)=35.377     E(NOE )=21.862     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1548.547        E(kin)=831.961       temperature=1037.576   |
 | Etotal =716.586    grad(E)=54.091     E(BOND)=208.152    E(ANGL)=342.428    |
 | E(IMPR)=101.251    E(VDW )=17.986     E(CDIH)=31.691     E(NOE )=15.078     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1523.675        E(kin)=773.133       temperature=964.209    |
 | Etotal =750.542    grad(E)=58.848     E(BOND)=204.373    E(ANGL)=368.856    |
 | E(IMPR)=91.774     E(VDW )=19.071     E(CDIH)=40.710     E(NOE )=25.758     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1554.496        E(kin)=812.473       temperature=1013.271   |
 | Etotal =742.023    grad(E)=57.093     E(BOND)=216.119    E(ANGL)=354.788    |
 | E(IMPR)=75.047     E(VDW )=23.162     E(CDIH)=39.010     E(NOE )=33.897     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1617.789        E(kin)=794.188       temperature=990.467    |
 | Etotal =823.601    grad(E)=58.672     E(BOND)=232.980    E(ANGL)=384.715    |
 | E(IMPR)=109.617    E(VDW )=27.743     E(CDIH)=38.278     E(NOE )=30.268     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1580.979        E(kin)=808.701       temperature=1008.567   |
 | Etotal =772.278    grad(E)=59.078     E(BOND)=231.270    E(ANGL)=357.016    |
 | E(IMPR)=87.125     E(VDW )=27.916     E(CDIH)=44.882     E(NOE )=24.069     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1600.051        E(kin)=784.147       temperature=977.944    |
 | Etotal =815.904    grad(E)=55.988     E(BOND)=197.545    E(ANGL)=406.811    |
 | E(IMPR)=105.141    E(VDW )=27.382     E(CDIH)=57.519     E(NOE )=21.506     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1587.051        E(kin)=799.926       temperature=997.624    |
 | Etotal =787.125    grad(E)=59.009     E(BOND)=232.022    E(ANGL)=350.329    |
 | E(IMPR)=87.810     E(VDW )=27.850     E(CDIH)=68.813     E(NOE )=20.301     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1566.626        E(kin)=815.801       temperature=1017.422   |
 | Etotal =750.824    grad(E)=56.466     E(BOND)=195.731    E(ANGL)=359.604    |
 | E(IMPR)=91.721     E(VDW )=26.160     E(CDIH)=50.553     E(NOE )=27.055     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1589.144        E(kin)=802.281       temperature=1000.560   |
 | Etotal =786.863    grad(E)=60.387     E(BOND)=232.023    E(ANGL)=370.750    |
 | E(IMPR)=83.338     E(VDW )=22.590     E(CDIH)=38.115     E(NOE )=40.047     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1552.978        E(kin)=774.801       temperature=966.289    |
 | Etotal =778.177    grad(E)=58.984     E(BOND)=249.009    E(ANGL)=371.229    |
 | E(IMPR)=75.393     E(VDW )=20.074     E(CDIH)=43.031     E(NOE )=19.440     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1535.516        E(kin)=830.585       temperature=1035.859   |
 | Etotal =704.931    grad(E)=54.350     E(BOND)=204.052    E(ANGL)=356.052    |
 | E(IMPR)=68.222     E(VDW )=18.074     E(CDIH)=48.599     E(NOE )=9.931      |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1549.826        E(kin)=844.983       temperature=1053.816   |
 | Etotal =704.843    grad(E)=58.103     E(BOND)=218.384    E(ANGL)=329.385    |
 | E(IMPR)=79.612     E(VDW )=18.683     E(CDIH)=34.883     E(NOE )=23.896     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1566.563        E(kin)=833.684       temperature=1039.725   |
 | Etotal =732.878    grad(E)=57.563     E(BOND)=221.207    E(ANGL)=361.144    |
 | E(IMPR)=68.067     E(VDW )=17.902     E(CDIH)=33.953     E(NOE )=30.605     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1580.041        E(kin)=805.241       temperature=1004.252   |
 | Etotal =774.800    grad(E)=57.775     E(BOND)=218.658    E(ANGL)=387.458    |
 | E(IMPR)=79.857     E(VDW )=17.992     E(CDIH)=40.176     E(NOE )=30.658     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1566.999        E(kin)=752.941       temperature=939.027    |
 | Etotal =814.058    grad(E)=60.141     E(BOND)=235.702    E(ANGL)=409.055    |
 | E(IMPR)=95.265     E(VDW )=20.212     E(CDIH)=32.412     E(NOE )=21.412     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1603.391        E(kin)=825.287       temperature=1029.253   |
 | Etotal =778.104    grad(E)=57.655     E(BOND)=223.977    E(ANGL)=383.945    |
 | E(IMPR)=92.709     E(VDW )=20.314     E(CDIH)=33.111     E(NOE )=24.048     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1579.394        E(kin)=828.251       temperature=1032.949   |
 | Etotal =751.143    grad(E)=57.551     E(BOND)=229.511    E(ANGL)=347.460    |
 | E(IMPR)=96.872     E(VDW )=19.280     E(CDIH)=27.553     E(NOE )=30.468     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1613.515        E(kin)=778.293       temperature=970.644    |
 | Etotal =835.222    grad(E)=62.153     E(BOND)=240.924    E(ANGL)=395.006    |
 | E(IMPR)=110.495    E(VDW )=19.453     E(CDIH)=33.825     E(NOE )=35.519     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1638.197        E(kin)=831.002       temperature=1036.380   |
 | Etotal =807.195    grad(E)=59.869     E(BOND)=237.516    E(ANGL)=384.321    |
 | E(IMPR)=100.573    E(VDW )=19.585     E(CDIH)=33.608     E(NOE )=31.592     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1589.574        E(kin)=804.057       temperature=1002.776   |
 | Etotal =785.517    grad(E)=56.425     E(BOND)=192.461    E(ANGL)=388.548    |
 | E(IMPR)=111.837    E(VDW )=20.914     E(CDIH)=37.260     E(NOE )=34.497     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1609.460        E(kin)=777.028       temperature=969.067    |
 | Etotal =832.432    grad(E)=60.514     E(BOND)=233.515    E(ANGL)=415.369    |
 | E(IMPR)=78.402     E(VDW )=22.439     E(CDIH)=46.701     E(NOE )=36.007     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1601.016        E(kin)=810.592       temperature=1010.926   |
 | Etotal =790.423    grad(E)=57.006     E(BOND)=230.744    E(ANGL)=350.567    |
 | E(IMPR)=108.781    E(VDW )=22.108     E(CDIH)=59.358     E(NOE )=18.865     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1575.519        E(kin)=803.601       temperature=1002.207   |
 | Etotal =771.918    grad(E)=59.836     E(BOND)=240.717    E(ANGL)=346.662    |
 | E(IMPR)=100.961    E(VDW )=22.790     E(CDIH)=43.035     E(NOE )=17.753     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1596.972        E(kin)=799.995       temperature=997.709    |
 | Etotal =796.977    grad(E)=59.297     E(BOND)=228.224    E(ANGL)=371.642    |
 | E(IMPR)=114.796    E(VDW )=20.744     E(CDIH)=36.191     E(NOE )=25.381     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1567.355        E(kin)=758.381       temperature=945.811    |
 | Etotal =808.973    grad(E)=59.090     E(BOND)=233.123    E(ANGL)=412.323    |
 | E(IMPR)=92.298     E(VDW )=18.832     E(CDIH)=40.035     E(NOE )=12.362     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1588.912        E(kin)=781.074       temperature=974.113    |
 | Etotal =807.838    grad(E)=60.688     E(BOND)=230.581    E(ANGL)=379.442    |
 | E(IMPR)=92.192     E(VDW )=15.613     E(CDIH)=61.286     E(NOE )=28.725     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1589.352        E(kin)=808.870       temperature=1008.778   |
 | Etotal =780.481    grad(E)=55.826     E(BOND)=195.292    E(ANGL)=411.085    |
 | E(IMPR)=78.547     E(VDW )=18.713     E(CDIH)=52.802     E(NOE )=24.042     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1615.883        E(kin)=816.642       temperature=1018.471   |
 | Etotal =799.241    grad(E)=58.390     E(BOND)=217.469    E(ANGL)=397.692    |
 | E(IMPR)=86.736     E(VDW )=19.277     E(CDIH)=56.204     E(NOE )=21.862     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1623.863        E(kin)=819.317       temperature=1021.807   |
 | Etotal =804.546    grad(E)=58.119     E(BOND)=202.219    E(ANGL)=425.016    |
 | E(IMPR)=80.995     E(VDW )=20.713     E(CDIH)=56.084     E(NOE )=19.519     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1598.981        E(kin)=804.319       temperature=1003.102   |
 | Etotal =794.662    grad(E)=57.867     E(BOND)=230.740    E(ANGL)=384.933    |
 | E(IMPR)=74.933     E(VDW )=19.996     E(CDIH)=46.602     E(NOE )=37.457     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1592.404        E(kin)=775.438       temperature=967.083    |
 | Etotal =816.966    grad(E)=59.689     E(BOND)=237.103    E(ANGL)=394.281    |
 | E(IMPR)=86.948     E(VDW )=21.386     E(CDIH)=51.351     E(NOE )=25.897     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1607.339        E(kin)=801.826       temperature=999.993    |
 | Etotal =805.514    grad(E)=63.089     E(BOND)=254.135    E(ANGL)=397.116    |
 | E(IMPR)=70.576     E(VDW )=23.395     E(CDIH)=48.563     E(NOE )=11.729     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1588.560        E(kin)=798.365       temperature=995.676    |
 | Etotal =790.195    grad(E)=61.838     E(BOND)=256.445    E(ANGL)=368.390    |
 | E(IMPR)=81.130     E(VDW )=25.329     E(CDIH)=36.797     E(NOE )=22.103     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1580.703        E(kin)=799.622       temperature=997.244    |
 | Etotal =781.081    grad(E)=62.531     E(BOND)=233.222    E(ANGL)=360.511    |
 | E(IMPR)=123.799    E(VDW )=21.099     E(CDIH)=29.080     E(NOE )=13.370     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1559.447        E(kin)=750.064       temperature=935.438    |
 | Etotal =809.383    grad(E)=62.159     E(BOND)=236.050    E(ANGL)=407.739    |
 | E(IMPR)=88.888     E(VDW )=23.437     E(CDIH)=34.060     E(NOE )=19.209     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1578.378        E(kin)=836.417       temperature=1043.133   |
 | Etotal =741.961    grad(E)=60.936     E(BOND)=238.227    E(ANGL)=355.642    |
 | E(IMPR)=72.449     E(VDW )=24.415     E(CDIH)=35.505     E(NOE )=15.723     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1597.240        E(kin)=790.830       temperature=986.279    |
 | Etotal =806.410    grad(E)=60.210     E(BOND)=261.225    E(ANGL)=375.052    |
 | E(IMPR)=100.280    E(VDW )=25.760     E(CDIH)=33.804     E(NOE )=10.291     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1599.781        E(kin)=824.956       temperature=1028.839   |
 | Etotal =774.825    grad(E)=62.489     E(BOND)=241.934    E(ANGL)=355.969    |
 | E(IMPR)=89.500     E(VDW )=24.728     E(CDIH)=41.042     E(NOE )=21.652     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1594.690        E(kin)=840.727       temperature=1048.508   |
 | Etotal =753.963    grad(E)=57.077     E(BOND)=195.162    E(ANGL)=395.753    |
 | E(IMPR)=72.081     E(VDW )=25.111     E(CDIH)=44.652     E(NOE )=21.205     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1573.179        E(kin)=786.820       temperature=981.278    |
 | Etotal =786.359    grad(E)=59.925     E(BOND)=223.089    E(ANGL)=391.521    |
 | E(IMPR)=88.123     E(VDW )=25.242     E(CDIH)=24.237     E(NOE )=34.147     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1588.352        E(kin)=786.009       temperature=980.267    |
 | Etotal =802.343    grad(E)=60.534     E(BOND)=234.376    E(ANGL)=391.369    |
 | E(IMPR)=85.809     E(VDW )=24.054     E(CDIH)=19.770     E(NOE )=46.966     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1584.124        E(kin)=789.173       temperature=984.213    |
 | Etotal =794.950    grad(E)=59.841     E(BOND)=237.204    E(ANGL)=379.283    |
 | E(IMPR)=97.070     E(VDW )=21.765     E(CDIH)=34.308     E(NOE )=25.322     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1584.186        E(kin)=765.302       temperature=954.443    |
 | Etotal =818.884    grad(E)=62.864     E(BOND)=240.674    E(ANGL)=414.950    |
 | E(IMPR)=82.313     E(VDW )=19.677     E(CDIH)=37.700     E(NOE )=23.570     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1615.313        E(kin)=780.713       temperature=973.662    |
 | Etotal =834.600    grad(E)=63.703     E(BOND)=263.510    E(ANGL)=393.222    |
 | E(IMPR)=97.525     E(VDW )=19.855     E(CDIH)=38.180     E(NOE )=22.309     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1591.261        E(kin)=839.518       temperature=1047.001   |
 | Etotal =751.742    grad(E)=56.305     E(BOND)=216.188    E(ANGL)=365.250    |
 | E(IMPR)=86.209     E(VDW )=18.044     E(CDIH)=32.980     E(NOE )=33.071     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1583.926        E(kin)=791.797       temperature=987.486    |
 | Etotal =792.128    grad(E)=59.621     E(BOND)=243.227    E(ANGL)=385.048    |
 | E(IMPR)=93.039     E(VDW )=16.521     E(CDIH)=27.954     E(NOE )=26.340     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1605.861        E(kin)=789.482       temperature=984.598    |
 | Etotal =816.379    grad(E)=63.379     E(BOND)=278.450    E(ANGL)=380.535    |
 | E(IMPR)=66.003     E(VDW )=16.653     E(CDIH)=38.506     E(NOE )=36.232     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1574.593        E(kin)=830.531       temperature=1035.793   |
 | Etotal =744.062    grad(E)=60.289     E(BOND)=251.158    E(ANGL)=363.792    |
 | E(IMPR)=59.690     E(VDW )=18.170     E(CDIH)=37.512     E(NOE )=13.739     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1596.315        E(kin)=833.860       temperature=1039.944   |
 | Etotal =762.455    grad(E)=62.944     E(BOND)=239.322    E(ANGL)=376.800    |
 | E(IMPR)=78.101     E(VDW )=20.242     E(CDIH)=39.333     E(NOE )=8.657      |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1570.018        E(kin)=827.637       temperature=1032.183   |
 | Etotal =742.380    grad(E)=60.677     E(BOND)=225.158    E(ANGL)=350.288    |
 | E(IMPR)=75.313     E(VDW )=22.905     E(CDIH)=54.402     E(NOE )=14.315     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1618.107        E(kin)=801.249       temperature=999.273    |
 | Etotal =816.858    grad(E)=61.462     E(BOND)=246.918    E(ANGL)=397.076    |
 | E(IMPR)=80.952     E(VDW )=25.596     E(CDIH)=40.419     E(NOE )=25.898     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1600.896        E(kin)=819.697       temperature=1022.281   |
 | Etotal =781.199    grad(E)=60.166     E(BOND)=241.601    E(ANGL)=365.024    |
 | E(IMPR)=73.890     E(VDW )=26.138     E(CDIH)=45.022     E(NOE )=29.524     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1651.964        E(kin)=791.776       temperature=987.459    |
 | Etotal =860.188    grad(E)=64.206     E(BOND)=254.501    E(ANGL)=399.796    |
 | E(IMPR)=88.438     E(VDW )=25.944     E(CDIH)=58.776     E(NOE )=32.732     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1601.666        E(kin)=799.959       temperature=997.664    |
 | Etotal =801.707    grad(E)=61.683     E(BOND)=233.563    E(ANGL)=379.409    |
 | E(IMPR)=87.184     E(VDW )=25.053     E(CDIH)=48.935     E(NOE )=27.563     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1617.724        E(kin)=821.236       temperature=1024.201   |
 | Etotal =796.488    grad(E)=64.574     E(BOND)=242.403    E(ANGL)=375.212    |
 | E(IMPR)=100.342    E(VDW )=23.451     E(CDIH)=41.593     E(NOE )=13.487     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1603.021        E(kin)=779.769       temperature=972.485    |
 | Etotal =823.252    grad(E)=64.254     E(BOND)=249.944    E(ANGL)=402.780    |
 | E(IMPR)=74.254     E(VDW )=20.654     E(CDIH)=49.198     E(NOE )=26.421     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1594.480        E(kin)=800.031       temperature=997.754    |
 | Etotal =794.449    grad(E)=60.145     E(BOND)=262.196    E(ANGL)=356.250    |
 | E(IMPR)=79.076     E(VDW )=20.135     E(CDIH)=45.533     E(NOE )=31.259     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1585.089        E(kin)=814.640       temperature=1015.973   |
 | Etotal =770.449    grad(E)=61.699     E(BOND)=234.752    E(ANGL)=355.025    |
 | E(IMPR)=86.932     E(VDW )=18.783     E(CDIH)=47.929     E(NOE )=27.028     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1610.195        E(kin)=842.676       temperature=1050.939   |
 | Etotal =767.519    grad(E)=61.179     E(BOND)=232.377    E(ANGL)=365.227    |
 | E(IMPR)=85.781     E(VDW )=20.075     E(CDIH)=39.044     E(NOE )=25.014     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1590.143        E(kin)=786.713       temperature=981.144    |
 | Etotal =803.430    grad(E)=63.058     E(BOND)=251.273    E(ANGL)=392.127    |
 | E(IMPR)=72.095     E(VDW )=23.051     E(CDIH)=39.472     E(NOE )=25.413     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1605.311        E(kin)=840.942       temperature=1048.776   |
 | Etotal =764.370    grad(E)=61.275     E(BOND)=244.730    E(ANGL)=366.378    |
 | E(IMPR)=69.496     E(VDW )=23.002     E(CDIH)=42.259     E(NOE )=18.505     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1632.240        E(kin)=824.369       temperature=1028.107   |
 | Etotal =807.871    grad(E)=62.854     E(BOND)=227.097    E(ANGL)=383.738    |
 | E(IMPR)=91.296     E(VDW )=24.078     E(CDIH)=50.542     E(NOE )=31.120     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1643.836        E(kin)=793.343       temperature=989.413    |
 | Etotal =850.493    grad(E)=62.149     E(BOND)=251.572    E(ANGL)=408.682    |
 | E(IMPR)=97.373     E(VDW )=23.862     E(CDIH)=55.884     E(NOE )=13.121     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1669.561        E(kin)=767.807       temperature=957.567    |
 | Etotal =901.754    grad(E)=65.573     E(BOND)=245.119    E(ANGL)=475.933    |
 | E(IMPR)=89.322     E(VDW )=21.275     E(CDIH)=46.650     E(NOE )=23.455     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1646.888        E(kin)=808.276       temperature=1008.038   |
 | Etotal =838.611    grad(E)=63.139     E(BOND)=258.569    E(ANGL)=406.043    |
 | E(IMPR)=89.469     E(VDW )=21.415     E(CDIH)=34.924     E(NOE )=28.191     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1629.854        E(kin)=834.878       temperature=1041.213   |
 | Etotal =794.976    grad(E)=61.460     E(BOND)=249.738    E(ANGL)=384.035    |
 | E(IMPR)=76.035     E(VDW )=23.023     E(CDIH)=32.191     E(NOE )=29.954     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1628.446        E(kin)=790.813       temperature=986.258    |
 | Etotal =837.633    grad(E)=64.014     E(BOND)=244.789    E(ANGL)=432.359    |
 | E(IMPR)=80.681     E(VDW )=24.340     E(CDIH)=32.737     E(NOE )=22.728     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1631.232        E(kin)=786.555       temperature=980.948    |
 | Etotal =844.676    grad(E)=63.281     E(BOND)=263.760    E(ANGL)=412.565    |
 | E(IMPR)=88.800     E(VDW )=23.200     E(CDIH)=38.794     E(NOE )=17.558     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1640.186        E(kin)=809.263       temperature=1009.268   |
 | Etotal =830.924    grad(E)=66.310     E(BOND)=283.348    E(ANGL)=408.179    |
 | E(IMPR)=58.897     E(VDW )=22.647     E(CDIH)=41.347     E(NOE )=16.506     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1614.707        E(kin)=784.646       temperature=978.567    |
 | Etotal =830.061    grad(E)=63.112     E(BOND)=235.514    E(ANGL)=441.097    |
 | E(IMPR)=74.358     E(VDW )=22.321     E(CDIH)=36.939     E(NOE )=19.832     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1648.721        E(kin)=843.682       temperature=1052.193   |
 | Etotal =805.039    grad(E)=63.217     E(BOND)=245.959    E(ANGL)=392.348    |
 | E(IMPR)=98.579     E(VDW )=21.660     E(CDIH)=35.821     E(NOE )=10.672     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1636.026        E(kin)=800.901       temperature=998.839    |
 | Etotal =835.125    grad(E)=62.899     E(BOND)=263.519    E(ANGL)=402.753    |
 | E(IMPR)=91.387     E(VDW )=23.500     E(CDIH)=37.047     E(NOE )=16.919     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1615.793        E(kin)=820.572       temperature=1023.372   |
 | Etotal =795.221    grad(E)=64.703     E(BOND)=258.809    E(ANGL)=383.251    |
 | E(IMPR)=70.734     E(VDW )=21.855     E(CDIH)=38.927     E(NOE )=21.645     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1607.663        E(kin)=784.091       temperature=977.875    |
 | Etotal =823.572    grad(E)=63.435     E(BOND)=260.285    E(ANGL)=390.039    |
 | E(IMPR)=80.849     E(VDW )=20.529     E(CDIH)=53.082     E(NOE )=18.787     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1645.297        E(kin)=777.638       temperature=969.827    |
 | Etotal =867.659    grad(E)=65.033     E(BOND)=250.949    E(ANGL)=429.924    |
 | E(IMPR)=85.029     E(VDW )=21.485     E(CDIH)=58.858     E(NOE )=21.415     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1626.167        E(kin)=810.639       temperature=1010.984   |
 | Etotal =815.528    grad(E)=62.648     E(BOND)=241.537    E(ANGL)=400.224    |
 | E(IMPR)=76.988     E(VDW )=21.200     E(CDIH)=49.787     E(NOE )=25.792     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1653.236        E(kin)=812.440       temperature=1013.230   |
 | Etotal =840.796    grad(E)=64.450     E(BOND)=255.578    E(ANGL)=404.365    |
 | E(IMPR)=68.771     E(VDW )=19.446     E(CDIH)=54.894     E(NOE )=37.742     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1655.302        E(kin)=809.952       temperature=1010.128   |
 | Etotal =845.350    grad(E)=63.535     E(BOND)=281.071    E(ANGL)=381.197    |
 | E(IMPR)=90.009     E(VDW )=19.381     E(CDIH)=40.675     E(NOE )=33.016     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1645.814        E(kin)=781.434       temperature=974.562    |
 | Etotal =864.379    grad(E)=64.727     E(BOND)=268.465    E(ANGL)=428.117    |
 | E(IMPR)=83.490     E(VDW )=19.209     E(CDIH)=39.010     E(NOE )=26.087     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1631.040        E(kin)=794.633       temperature=991.022    |
 | Etotal =836.407    grad(E)=64.893     E(BOND)=227.727    E(ANGL)=435.487    |
 | E(IMPR)=85.697     E(VDW )=20.045     E(CDIH)=42.739     E(NOE )=24.712     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1613.567        E(kin)=790.359       temperature=985.692    |
 | Etotal =823.208    grad(E)=63.275     E(BOND)=254.441    E(ANGL)=391.085    |
 | E(IMPR)=77.606     E(VDW )=20.911     E(CDIH)=51.866     E(NOE )=27.299     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1618.498        E(kin)=832.044       temperature=1037.680   |
 | Etotal =786.454    grad(E)=60.585     E(BOND)=241.796    E(ANGL)=379.763    |
 | E(IMPR)=83.916     E(VDW )=21.142     E(CDIH)=33.567     E(NOE )=26.270     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1574.949        E(kin)=790.554       temperature=985.936    |
 | Etotal =784.394    grad(E)=61.611     E(BOND)=233.627    E(ANGL)=388.767    |
 | E(IMPR)=86.144     E(VDW )=20.642     E(CDIH)=31.782     E(NOE )=23.431     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1580.179        E(kin)=818.078       temperature=1020.261   |
 | Etotal =762.101    grad(E)=59.533     E(BOND)=236.388    E(ANGL)=376.588    |
 | E(IMPR)=82.959     E(VDW )=20.265     E(CDIH)=30.749     E(NOE )=15.151     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1605.305        E(kin)=808.188       temperature=1007.927   |
 | Etotal =797.118    grad(E)=63.910     E(BOND)=252.732    E(ANGL)=359.672    |
 | E(IMPR)=107.914    E(VDW )=18.925     E(CDIH)=32.350     E(NOE )=25.524     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1615.443        E(kin)=831.950       temperature=1037.562   |
 | Etotal =783.493    grad(E)=64.065     E(BOND)=271.848    E(ANGL)=364.629    |
 | E(IMPR)=70.937     E(VDW )=18.549     E(CDIH)=32.756     E(NOE )=24.774     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1621.244        E(kin)=800.225       temperature=997.996    |
 | Etotal =821.020    grad(E)=61.288     E(BOND)=286.821    E(ANGL)=391.947    |
 | E(IMPR)=71.986     E(VDW )=15.896     E(CDIH)=36.710     E(NOE )=17.660     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1592.133        E(kin)=838.257       temperature=1045.427   |
 | Etotal =753.876    grad(E)=60.381     E(BOND)=231.110    E(ANGL)=360.449    |
 | E(IMPR)=82.481     E(VDW )=17.000     E(CDIH)=39.457     E(NOE )=23.379     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1583.518        E(kin)=832.234       temperature=1037.916   |
 | Etotal =751.284    grad(E)=60.728     E(BOND)=225.762    E(ANGL)=360.561    |
 | E(IMPR)=93.325     E(VDW )=19.378     E(CDIH)=38.088     E(NOE )=14.170     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1593.798        E(kin)=793.521       temperature=989.636    |
 | Etotal =800.277    grad(E)=61.532     E(BOND)=239.487    E(ANGL)=392.255    |
 | E(IMPR)=72.161     E(VDW )=22.076     E(CDIH)=46.110     E(NOE )=28.189     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1608.254        E(kin)=768.950       temperature=958.992    |
 | Etotal =839.304    grad(E)=65.570     E(BOND)=286.052    E(ANGL)=368.908    |
 | E(IMPR)=87.872     E(VDW )=22.704     E(CDIH)=41.764     E(NOE )=32.005     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1622.363        E(kin)=794.655       temperature=991.050    |
 | Etotal =827.708    grad(E)=63.259     E(BOND)=266.771    E(ANGL)=373.534    |
 | E(IMPR)=89.245     E(VDW )=25.623     E(CDIH)=43.738     E(NOE )=28.797     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1665.878        E(kin)=830.994       temperature=1036.370   |
 | Etotal =834.883    grad(E)=63.062     E(BOND)=245.574    E(ANGL)=408.422    |
 | E(IMPR)=89.912     E(VDW )=26.657     E(CDIH)=39.375     E(NOE )=24.944     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1637.119        E(kin)=824.007       temperature=1027.656   |
 | Etotal =813.112    grad(E)=63.639     E(BOND)=286.789    E(ANGL)=349.894    |
 | E(IMPR)=78.558     E(VDW )=26.259     E(CDIH)=34.209     E(NOE )=37.403     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1582.980        E(kin)=807.927       temperature=1007.602   |
 | Etotal =775.053    grad(E)=63.645     E(BOND)=258.313    E(ANGL)=388.990    |
 | E(IMPR)=59.943     E(VDW )=26.318     E(CDIH)=24.318     E(NOE )=17.170     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1600.643        E(kin)=784.571       temperature=978.474    |
 | Etotal =816.072    grad(E)=63.815     E(BOND)=271.193    E(ANGL)=375.681    |
 | E(IMPR)=93.211     E(VDW )=24.432     E(CDIH)=31.485     E(NOE )=20.070     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1623.070        E(kin)=802.080       temperature=1000.310   |
 | Etotal =820.990    grad(E)=64.129     E(BOND)=261.615    E(ANGL)=388.707    |
 | E(IMPR)=85.153     E(VDW )=22.530     E(CDIH)=37.294     E(NOE )=25.690     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1573.919        E(kin)=756.601       temperature=943.591    |
 | Etotal =817.318    grad(E)=65.840     E(BOND)=260.697    E(ANGL)=386.378    |
 | E(IMPR)=91.613     E(VDW )=23.140     E(CDIH)=30.702     E(NOE )=24.789     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1572.254        E(kin)=797.604       temperature=994.727    |
 | Etotal =774.650    grad(E)=62.459     E(BOND)=266.686    E(ANGL)=369.907    |
 | E(IMPR)=62.950     E(VDW )=22.449     E(CDIH)=27.011     E(NOE )=25.647     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1584.735        E(kin)=786.871       temperature=981.342    |
 | Etotal =797.864    grad(E)=63.709     E(BOND)=271.810    E(ANGL)=376.451    |
 | E(IMPR)=84.346     E(VDW )=21.035     E(CDIH)=22.263     E(NOE )=21.959     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1599.388        E(kin)=798.894       temperature=996.337    |
 | Etotal =800.494    grad(E)=63.140     E(BOND)=272.837    E(ANGL)=357.955    |
 | E(IMPR)=84.870     E(VDW )=20.407     E(CDIH)=23.106     E(NOE )=41.318     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1609.742        E(kin)=828.002       temperature=1032.639   |
 | Etotal =781.740    grad(E)=63.848     E(BOND)=269.817    E(ANGL)=326.386    |
 | E(IMPR)=114.843    E(VDW )=19.332     E(CDIH)=22.171     E(NOE )=29.190     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1605.694        E(kin)=766.365       temperature=955.768    |
 | Etotal =839.329    grad(E)=66.679     E(BOND)=272.221    E(ANGL)=417.632    |
 | E(IMPR)=84.232     E(VDW )=20.124     E(CDIH)=27.555     E(NOE )=17.565     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1608.660        E(kin)=753.837       temperature=940.144    |
 | Etotal =854.823    grad(E)=67.143     E(BOND)=281.780    E(ANGL)=389.494    |
 | E(IMPR)=113.298    E(VDW )=20.727     E(CDIH)=22.796     E(NOE )=26.727     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1602.921        E(kin)=765.828       temperature=955.099    |
 | Etotal =837.093    grad(E)=67.039     E(BOND)=289.833    E(ANGL)=390.295    |
 | E(IMPR)=97.897     E(VDW )=21.850     E(CDIH)=22.329     E(NOE )=14.889     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1573.540        E(kin)=759.997       temperature=947.826    |
 | Etotal =813.543    grad(E)=66.649     E(BOND)=289.156    E(ANGL)=362.094    |
 | E(IMPR)=88.986     E(VDW )=20.318     E(CDIH)=32.438     E(NOE )=20.551     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1593.980        E(kin)=771.694       temperature=962.415    |
 | Etotal =822.286    grad(E)=66.055     E(BOND)=253.736    E(ANGL)=393.847    |
 | E(IMPR)=87.226     E(VDW )=19.955     E(CDIH)=36.897     E(NOE )=30.625     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1589.569        E(kin)=787.477       temperature=982.098    |
 | Etotal =802.092    grad(E)=66.593     E(BOND)=238.939    E(ANGL)=405.214    |
 | E(IMPR)=77.397     E(VDW )=20.337     E(CDIH)=37.750     E(NOE )=22.455     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1581.933        E(kin)=789.645       temperature=984.801    |
 | Etotal =792.288    grad(E)=68.071     E(BOND)=276.700    E(ANGL)=374.015    |
 | E(IMPR)=75.880     E(VDW )=20.440     E(CDIH)=26.930     E(NOE )=18.322     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1602.332        E(kin)=812.998       temperature=1013.926   |
 | Etotal =789.334    grad(E)=63.376     E(BOND)=241.884    E(ANGL)=393.671    |
 | E(IMPR)=82.678     E(VDW )=20.170     E(CDIH)=23.203     E(NOE )=27.728     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1627.407        E(kin)=815.812       temperature=1017.436   |
 | Etotal =811.595    grad(E)=65.390     E(BOND)=247.161    E(ANGL)=402.607    |
 | E(IMPR)=86.619     E(VDW )=17.461     E(CDIH)=32.896     E(NOE )=24.850     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1611.721        E(kin)=822.941       temperature=1026.326   |
 | Etotal =788.780    grad(E)=65.505     E(BOND)=225.623    E(ANGL)=420.196    |
 | E(IMPR)=68.762     E(VDW )=17.256     E(CDIH)=35.542     E(NOE )=21.400     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1602.996        E(kin)=801.723       temperature=999.865    |
 | Etotal =801.272    grad(E)=67.267     E(BOND)=247.015    E(ANGL)=411.292    |
 | E(IMPR)=77.391     E(VDW )=16.193     E(CDIH)=39.553     E(NOE )=9.828      |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1608.898        E(kin)=804.057       temperature=1002.776   |
 | Etotal =804.841    grad(E)=63.918     E(BOND)=270.718    E(ANGL)=373.415    |
 | E(IMPR)=84.498     E(VDW )=16.991     E(CDIH)=37.782     E(NOE )=21.436     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1595.387        E(kin)=780.130       temperature=972.934    |
 | Etotal =815.257    grad(E)=66.940     E(BOND)=300.072    E(ANGL)=362.935    |
 | E(IMPR)=74.683     E(VDW )=15.380     E(CDIH)=35.222     E(NOE )=26.965     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1615.369        E(kin)=835.773       temperature=1042.330   |
 | Etotal =779.595    grad(E)=64.986     E(BOND)=269.345    E(ANGL)=358.938    |
 | E(IMPR)=74.791     E(VDW )=17.422     E(CDIH)=37.410     E(NOE )=21.689     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1598.032        E(kin)=806.670       temperature=1006.034   |
 | Etotal =791.363    grad(E)=65.888     E(BOND)=275.889    E(ANGL)=376.102    |
 | E(IMPR)=67.166     E(VDW )=20.868     E(CDIH)=35.392     E(NOE )=15.947     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1602.352        E(kin)=798.312       temperature=995.610    |
 | Etotal =804.040    grad(E)=63.791     E(BOND)=247.042    E(ANGL)=381.663    |
 | E(IMPR)=103.188    E(VDW )=21.404     E(CDIH)=36.753     E(NOE )=13.990     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1597.735        E(kin)=796.356       temperature=993.171    |
 | Etotal =801.379    grad(E)=62.481     E(BOND)=228.403    E(ANGL)=391.718    |
 | E(IMPR)=104.754    E(VDW )=21.508     E(CDIH)=29.613     E(NOE )=25.382     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1629.446        E(kin)=797.121       temperature=994.125    |
 | Etotal =832.325    grad(E)=64.348     E(BOND)=273.587    E(ANGL)=393.194    |
 | E(IMPR)=84.341     E(VDW )=20.691     E(CDIH)=28.614     E(NOE )=31.898     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1604.556        E(kin)=791.492       temperature=987.105    |
 | Etotal =813.064    grad(E)=64.198     E(BOND)=263.742    E(ANGL)=388.888    |
 | E(IMPR)=78.953     E(VDW )=20.798     E(CDIH)=24.646     E(NOE )=36.038     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1599.524        E(kin)=781.325       temperature=974.425    |
 | Etotal =818.199    grad(E)=64.160     E(BOND)=248.598    E(ANGL)=420.926    |
 | E(IMPR)=65.053     E(VDW )=22.159     E(CDIH)=33.301     E(NOE )=28.162     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1594.238        E(kin)=816.764       temperature=1018.623   |
 | Etotal =777.474    grad(E)=62.428     E(BOND)=239.672    E(ANGL)=382.498    |
 | E(IMPR)=77.307     E(VDW )=23.194     E(CDIH)=32.580     E(NOE )=22.222     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1571.927        E(kin)=794.089       temperature=990.343    |
 | Etotal =777.838    grad(E)=62.870     E(BOND)=252.120    E(ANGL)=384.102    |
 | E(IMPR)=66.490     E(VDW )=22.769     E(CDIH)=35.984     E(NOE )=16.374     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1597.052        E(kin)=765.132       temperature=954.231    |
 | Etotal =831.920    grad(E)=66.900     E(BOND)=261.485    E(ANGL)=384.530    |
 | E(IMPR)=84.165     E(VDW )=24.200     E(CDIH)=39.252     E(NOE )=38.286     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1610.726        E(kin)=762.869       temperature=951.408    |
 | Etotal =847.857    grad(E)=64.042     E(BOND)=260.531    E(ANGL)=423.546    |
 | E(IMPR)=80.549     E(VDW )=25.424     E(CDIH)=39.730     E(NOE )=18.078     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1616.445        E(kin)=798.116       temperature=995.367    |
 | Etotal =818.329    grad(E)=63.778     E(BOND)=266.565    E(ANGL)=395.539    |
 | E(IMPR)=80.877     E(VDW )=28.530     E(CDIH)=37.303     E(NOE )=9.515      |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1601.770        E(kin)=806.849       temperature=1006.258   |
 | Etotal =794.920    grad(E)=64.303     E(BOND)=250.887    E(ANGL)=388.017    |
 | E(IMPR)=71.963     E(VDW )=28.214     E(CDIH)=38.783     E(NOE )=17.057     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1595.740        E(kin)=806.632       temperature=1005.987   |
 | Etotal =789.108    grad(E)=64.631     E(BOND)=264.376    E(ANGL)=383.745    |
 | E(IMPR)=56.816     E(VDW )=27.270     E(CDIH)=40.599     E(NOE )=16.301     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1603.655        E(kin)=824.338       temperature=1028.069   |
 | Etotal =779.317    grad(E)=65.578     E(BOND)=270.142    E(ANGL)=372.193    |
 | E(IMPR)=64.767     E(VDW )=25.412     E(CDIH)=33.488     E(NOE )=13.314     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1592.757        E(kin)=786.966       temperature=981.460    |
 | Etotal =805.791    grad(E)=63.760     E(BOND)=281.234    E(ANGL)=339.904    |
 | E(IMPR)=99.312     E(VDW )=25.395     E(CDIH)=29.618     E(NOE )=30.328     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1589.753        E(kin)=767.931       temperature=957.721    |
 | Etotal =821.822    grad(E)=63.952     E(BOND)=274.090    E(ANGL)=381.985    |
 | E(IMPR)=82.539     E(VDW )=24.747     E(CDIH)=27.630     E(NOE )=30.832     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1599.496        E(kin)=765.510       temperature=954.702    |
 | Etotal =833.986    grad(E)=64.665     E(BOND)=284.184    E(ANGL)=380.221    |
 | E(IMPR)=84.134     E(VDW )=27.986     E(CDIH)=33.981     E(NOE )=23.481     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1611.087        E(kin)=797.432       temperature=994.513    |
 | Etotal =813.655    grad(E)=65.323     E(BOND)=258.245    E(ANGL)=375.569    |
 | E(IMPR)=70.026     E(VDW )=31.915     E(CDIH)=41.107     E(NOE )=36.794     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1616.259        E(kin)=804.891       temperature=1003.815   |
 | Etotal =811.368    grad(E)=66.333     E(BOND)=285.943    E(ANGL)=347.261    |
 | E(IMPR)=78.568     E(VDW )=33.121     E(CDIH)=37.062     E(NOE )=29.414     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1588.740        E(kin)=776.075       temperature=967.877    |
 | Etotal =812.665    grad(E)=64.976     E(BOND)=290.875    E(ANGL)=347.999    |
 | E(IMPR)=85.832     E(VDW )=32.525     E(CDIH)=40.339     E(NOE )=15.095     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1615.275        E(kin)=786.695       temperature=981.123    |
 | Etotal =828.580    grad(E)=67.318     E(BOND)=283.489    E(ANGL)=388.074    |
 | E(IMPR)=70.897     E(VDW )=29.986     E(CDIH)=34.335     E(NOE )=21.798     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1637.068        E(kin)=814.664       temperature=1016.004   |
 | Etotal =822.404    grad(E)=64.086     E(BOND)=283.996    E(ANGL)=359.689    |
 | E(IMPR)=97.867     E(VDW )=27.807     E(CDIH)=32.932     E(NOE )=20.114     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1632.331        E(kin)=801.034       temperature=999.006    |
 | Etotal =831.297    grad(E)=67.644     E(BOND)=262.044    E(ANGL)=372.307    |
 | E(IMPR)=91.070     E(VDW )=28.166     E(CDIH)=54.092     E(NOE )=23.618     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1660.952        E(kin)=782.199       temperature=975.515    |
 | Etotal =878.753    grad(E)=67.046     E(BOND)=304.689    E(ANGL)=388.081    |
 | E(IMPR)=90.239     E(VDW )=27.830     E(CDIH)=55.103     E(NOE )=12.811     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1642.767        E(kin)=813.663       temperature=1014.756   |
 | Etotal =829.104    grad(E)=68.049     E(BOND)=312.895    E(ANGL)=340.927    |
 | E(IMPR)=76.456     E(VDW )=27.943     E(CDIH)=47.011     E(NOE )=23.872     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1631.682        E(kin)=796.972       temperature=993.939    |
 | Etotal =834.710    grad(E)=67.521     E(BOND)=265.521    E(ANGL)=372.266    |
 | E(IMPR)=83.796     E(VDW )=26.309     E(CDIH)=38.063     E(NOE )=48.756     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1617.150        E(kin)=855.877       temperature=1067.402   |
 | Etotal =761.273    grad(E)=62.387     E(BOND)=272.715    E(ANGL)=330.877    |
 | E(IMPR)=58.142     E(VDW )=23.774     E(CDIH)=46.798     E(NOE )=28.967     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1628.159        E(kin)=802.687       temperature=1001.067   |
 | Etotal =825.472    grad(E)=67.447     E(BOND)=285.379    E(ANGL)=384.971    |
 | E(IMPR)=71.376     E(VDW )=19.947     E(CDIH)=47.570     E(NOE )=16.231     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1603.119        E(kin)=801.687       temperature=999.820    |
 | Etotal =801.431    grad(E)=66.654     E(BOND)=258.152    E(ANGL)=372.294    |
 | E(IMPR)=92.754     E(VDW )=17.498     E(CDIH)=43.193     E(NOE )=17.540     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1605.891        E(kin)=770.772       temperature=961.264    |
 | Etotal =835.119    grad(E)=66.375     E(BOND)=288.459    E(ANGL)=389.233    |
 | E(IMPR)=74.624     E(VDW )=16.320     E(CDIH)=51.579     E(NOE )=14.904     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1631.023        E(kin)=796.211       temperature=992.991    |
 | Etotal =834.811    grad(E)=65.751     E(BOND)=267.482    E(ANGL)=371.895    |
 | E(IMPR)=94.072     E(VDW )=18.333     E(CDIH)=64.196     E(NOE )=18.833     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1625.405        E(kin)=782.627       temperature=976.049    |
 | Etotal =842.778    grad(E)=65.577     E(BOND)=272.765    E(ANGL)=375.683    |
 | E(IMPR)=111.878    E(VDW )=18.389     E(CDIH)=48.664     E(NOE )=15.397     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1586.314        E(kin)=829.046       temperature=1033.940   |
 | Etotal =757.268    grad(E)=64.078     E(BOND)=246.145    E(ANGL)=347.031    |
 | E(IMPR)=80.909     E(VDW )=18.191     E(CDIH)=40.398     E(NOE )=24.594     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1587.644        E(kin)=788.060       temperature=982.824    |
 | Etotal =799.585    grad(E)=65.050     E(BOND)=247.426    E(ANGL)=384.229    |
 | E(IMPR)=95.911     E(VDW )=21.248     E(CDIH)=31.659     E(NOE )=19.111     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1614.923        E(kin)=835.963       temperature=1042.567   |
 | Etotal =778.960    grad(E)=64.430     E(BOND)=248.616    E(ANGL)=375.279    |
 | E(IMPR)=72.364     E(VDW )=24.826     E(CDIH)=35.261     E(NOE )=22.614     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1617.082        E(kin)=866.239       temperature=1080.326   |
 | Etotal =750.843    grad(E)=62.345     E(BOND)=264.385    E(ANGL)=328.190    |
 | E(IMPR)=69.583     E(VDW )=26.816     E(CDIH)=38.419     E(NOE )=23.450     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1650.421        E(kin)=808.956       temperature=1008.885   |
 | Etotal =841.465    grad(E)=67.316     E(BOND)=255.030    E(ANGL)=395.593    |
 | E(IMPR)=88.487     E(VDW )=25.274     E(CDIH)=47.701     E(NOE )=29.380     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1612.133        E(kin)=819.852       temperature=1022.474   |
 | Etotal =792.281    grad(E)=64.097     E(BOND)=254.719    E(ANGL)=381.296    |
 | E(IMPR)=78.301     E(VDW )=21.594     E(CDIH)=35.485     E(NOE )=20.887     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1623.330        E(kin)=803.936       temperature=1002.624   |
 | Etotal =819.394    grad(E)=65.490     E(BOND)=273.798    E(ANGL)=376.760    |
 | E(IMPR)=83.588     E(VDW )=19.919     E(CDIH)=27.498     E(NOE )=37.831     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1603.037        E(kin)=761.479       temperature=949.675    |
 | Etotal =841.558    grad(E)=69.177     E(BOND)=292.096    E(ANGL)=391.699    |
 | E(IMPR)=90.637     E(VDW )=17.421     E(CDIH)=32.127     E(NOE )=17.577     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1592.185        E(kin)=780.741       temperature=973.698    |
 | Etotal =811.443    grad(E)=66.765     E(BOND)=282.004    E(ANGL)=381.994    |
 | E(IMPR)=83.794     E(VDW )=17.046     E(CDIH)=28.035     E(NOE )=18.571     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1601.280        E(kin)=851.420       temperature=1061.844   |
 | Etotal =749.860    grad(E)=64.684     E(BOND)=230.014    E(ANGL)=370.953    |
 | E(IMPR)=95.459     E(VDW )=17.674     E(CDIH)=28.627     E(NOE )=7.133      |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1638.588        E(kin)=782.489       temperature=975.877    |
 | Etotal =856.099    grad(E)=66.132     E(BOND)=252.539    E(ANGL)=431.950    |
 | E(IMPR)=85.147     E(VDW )=17.178     E(CDIH)=40.816     E(NOE )=28.468     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1601.263        E(kin)=765.620       temperature=954.838    |
 | Etotal =835.643    grad(E)=69.212     E(BOND)=290.360    E(ANGL)=392.179    |
 | E(IMPR)=89.449     E(VDW )=17.314     E(CDIH)=39.501     E(NOE )=6.840      |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1601.620        E(kin)=784.420       temperature=978.285    |
 | Etotal =817.201    grad(E)=66.639     E(BOND)=278.247    E(ANGL)=379.199    |
 | E(IMPR)=74.568     E(VDW )=17.178     E(CDIH)=48.849     E(NOE )=19.159     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1600.710        E(kin)=775.253       temperature=966.853    |
 | Etotal =825.457    grad(E)=68.807     E(BOND)=280.444    E(ANGL)=372.723    |
 | E(IMPR)=82.286     E(VDW )=19.621     E(CDIH)=51.189     E(NOE )=19.193     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1612.696        E(kin)=817.045       temperature=1018.973   |
 | Etotal =795.651    grad(E)=64.092     E(BOND)=280.829    E(ANGL)=334.958    |
 | E(IMPR)=78.029     E(VDW )=20.736     E(CDIH)=46.754     E(NOE )=34.345     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1620.316        E(kin)=807.331       temperature=1006.859   |
 | Etotal =812.985    grad(E)=67.430     E(BOND)=264.589    E(ANGL)=362.313    |
 | E(IMPR)=92.016     E(VDW )=22.314     E(CDIH)=42.796     E(NOE )=28.957     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1611.778        E(kin)=819.289       temperature=1021.772   |
 | Etotal =792.489    grad(E)=67.888     E(BOND)=268.528    E(ANGL)=366.748    |
 | E(IMPR)=73.626     E(VDW )=22.573     E(CDIH)=46.922     E(NOE )=14.091     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1610.235        E(kin)=782.067       temperature=975.350    |
 | Etotal =828.168    grad(E)=67.707     E(BOND)=265.492    E(ANGL)=396.031    |
 | E(IMPR)=94.252     E(VDW )=22.512     E(CDIH)=35.653     E(NOE )=14.228     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1627.312        E(kin)=831.141       temperature=1036.553   |
 | Etotal =796.171    grad(E)=66.655     E(BOND)=284.045    E(ANGL)=367.600    |
 | E(IMPR)=63.585     E(VDW )=22.682     E(CDIH)=43.236     E(NOE )=15.024     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1620.103        E(kin)=745.479       temperature=929.721    |
 | Etotal =874.624    grad(E)=71.580     E(BOND)=302.021    E(ANGL)=409.604    |
 | E(IMPR)=85.526     E(VDW )=22.607     E(CDIH)=31.245     E(NOE )=23.622     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1600.667        E(kin)=768.247       temperature=958.115    |
 | Etotal =832.421    grad(E)=68.320     E(BOND)=300.424    E(ANGL)=394.612    |
 | E(IMPR)=72.499     E(VDW )=22.135     E(CDIH)=24.483     E(NOE )=18.269     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1587.667        E(kin)=804.406       temperature=1003.211   |
 | Etotal =783.261    grad(E)=64.078     E(BOND)=289.243    E(ANGL)=355.014    |
 | E(IMPR)=77.511     E(VDW )=20.271     E(CDIH)=28.426     E(NOE )=12.796     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1588.624        E(kin)=803.076       temperature=1001.552   |
 | Etotal =785.548    grad(E)=65.608     E(BOND)=267.170    E(ANGL)=382.315    |
 | E(IMPR)=70.735     E(VDW )=19.754     E(CDIH)=27.865     E(NOE )=17.709     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1589.228        E(kin)=817.126       temperature=1019.075   |
 | Etotal =772.101    grad(E)=62.739     E(BOND)=242.508    E(ANGL)=378.210    |
 | E(IMPR)=93.970     E(VDW )=20.102     E(CDIH)=18.175     E(NOE )=19.137     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1595.147        E(kin)=807.307       temperature=1006.829   |
 | Etotal =787.840    grad(E)=66.269     E(BOND)=284.445    E(ANGL)=359.110    |
 | E(IMPR)=78.575     E(VDW )=21.154     E(CDIH)=33.724     E(NOE )=10.832     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1652.706        E(kin)=796.866       temperature=993.807    |
 | Etotal =855.840    grad(E)=66.444     E(BOND)=272.742    E(ANGL)=423.074    |
 | E(IMPR)=73.374     E(VDW )=21.050     E(CDIH)=48.580     E(NOE )=17.020     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1633.684        E(kin)=811.238       temperature=1011.732   |
 | Etotal =822.446    grad(E)=67.355     E(BOND)=281.902    E(ANGL)=375.283    |
 | E(IMPR)=86.680     E(VDW )=22.091     E(CDIH)=30.765     E(NOE )=25.725     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1617.338        E(kin)=829.594       temperature=1034.624   |
 | Etotal =787.744    grad(E)=63.779     E(BOND)=262.844    E(ANGL)=348.102    |
 | E(IMPR)=93.832     E(VDW )=23.608     E(CDIH)=22.987     E(NOE )=36.371     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1626.587        E(kin)=758.201       temperature=945.586    |
 | Etotal =868.387    grad(E)=69.541     E(BOND)=299.475    E(ANGL)=421.881    |
 | E(IMPR)=78.303     E(VDW )=25.952     E(CDIH)=23.991     E(NOE )=18.785     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1616.141        E(kin)=818.065       temperature=1020.246   |
 | Etotal =798.076    grad(E)=63.925     E(BOND)=263.384    E(ANGL)=382.217    |
 | E(IMPR)=91.156     E(VDW )=27.296     E(CDIH)=23.425     E(NOE )=10.598     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1619.319        E(kin)=793.578       temperature=989.706    |
 | Etotal =825.741    grad(E)=66.202     E(BOND)=296.155    E(ANGL)=372.573    |
 | E(IMPR)=81.060     E(VDW )=29.207     E(CDIH)=25.582     E(NOE )=21.165     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1615.069        E(kin)=817.831       temperature=1019.953   |
 | Etotal =797.238    grad(E)=62.101     E(BOND)=264.655    E(ANGL)=370.069    |
 | E(IMPR)=83.119     E(VDW )=29.924     E(CDIH)=28.600     E(NOE )=20.872     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1610.778        E(kin)=796.503       temperature=993.355    |
 | Etotal =814.275    grad(E)=64.283     E(BOND)=274.652    E(ANGL)=381.797    |
 | E(IMPR)=76.928     E(VDW )=31.513     E(CDIH)=32.989     E(NOE )=16.396     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1613.905        E(kin)=804.043       temperature=1002.758   |
 | Etotal =809.862    grad(E)=63.761     E(BOND)=258.259    E(ANGL)=395.979    |
 | E(IMPR)=70.714     E(VDW )=30.280     E(CDIH)=33.456     E(NOE )=21.173     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1614.517        E(kin)=823.068       temperature=1026.485   |
 | Etotal =791.449    grad(E)=62.028     E(BOND)=250.921    E(ANGL)=371.383    |
 | E(IMPR)=75.599     E(VDW )=28.684     E(CDIH)=32.116     E(NOE )=32.745     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1628.916        E(kin)=842.351       temperature=1050.534   |
 | Etotal =786.565    grad(E)=63.001     E(BOND)=271.931    E(ANGL)=347.588    |
 | E(IMPR)=73.571     E(VDW )=27.165     E(CDIH)=39.282     E(NOE )=27.027     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1642.545        E(kin)=768.438       temperature=958.354    |
 | Etotal =874.107    grad(E)=66.872     E(BOND)=308.119    E(ANGL)=403.062    |
 | E(IMPR)=81.440     E(VDW )=26.802     E(CDIH)=36.675     E(NOE )=18.010     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1610.947        E(kin)=791.633       temperature=987.280    |
 | Etotal =819.315    grad(E)=66.039     E(BOND)=261.243    E(ANGL)=402.442    |
 | E(IMPR)=85.673     E(VDW )=24.989     E(CDIH)=28.560     E(NOE )=16.408     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1652.573        E(kin)=806.479       temperature=1005.797   |
 | Etotal =846.094    grad(E)=64.716     E(BOND)=266.052    E(ANGL)=407.218    |
 | E(IMPR)=95.411     E(VDW )=24.178     E(CDIH)=28.507     E(NOE )=24.729     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1618.093        E(kin)=768.449       temperature=958.367    |
 | Etotal =849.644    grad(E)=68.504     E(BOND)=306.883    E(ANGL)=364.680    |
 | E(IMPR)=89.649     E(VDW )=23.221     E(CDIH)=38.475     E(NOE )=26.737     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1614.062        E(kin)=837.216       temperature=1044.130   |
 | Etotal =776.846    grad(E)=65.092     E(BOND)=244.919    E(ANGL)=356.059    |
 | E(IMPR)=84.473     E(VDW )=22.985     E(CDIH)=41.058     E(NOE )=27.352     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1583.712        E(kin)=855.830       temperature=1067.344   |
 | Etotal =727.882    grad(E)=60.944     E(BOND)=237.669    E(ANGL)=332.432    |
 | E(IMPR)=71.875     E(VDW )=21.693     E(CDIH)=36.344     E(NOE )=27.868     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1594.093        E(kin)=775.275       temperature=966.880    |
 | Etotal =818.818    grad(E)=65.422     E(BOND)=269.301    E(ANGL)=396.550    |
 | E(IMPR)=65.851     E(VDW )=21.149     E(CDIH)=38.057     E(NOE )=27.910     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1589.761        E(kin)=839.042       temperature=1046.407   |
 | Etotal =750.719    grad(E)=63.402     E(BOND)=232.213    E(ANGL)=368.715    |
 | E(IMPR)=73.292     E(VDW )=20.460     E(CDIH)=38.828     E(NOE )=17.209     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1581.447        E(kin)=755.736       temperature=942.512    |
 | Etotal =825.711    grad(E)=66.708     E(BOND)=268.423    E(ANGL)=408.851    |
 | E(IMPR)=71.136     E(VDW )=19.520     E(CDIH)=39.219     E(NOE )=18.562     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1583.396        E(kin)=818.291       temperature=1020.527   |
 | Etotal =765.106    grad(E)=62.381     E(BOND)=245.055    E(ANGL)=370.075    |
 | E(IMPR)=81.497     E(VDW )=19.222     E(CDIH)=30.189     E(NOE )=19.068     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1548.717        E(kin)=780.686       temperature=973.628    |
 | Etotal =768.031    grad(E)=60.239     E(BOND)=215.505    E(ANGL)=389.531    |
 | E(IMPR)=96.755     E(VDW )=18.469     E(CDIH)=24.911     E(NOE )=22.859     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1583.676        E(kin)=796.002       temperature=992.730    |
 | Etotal =787.674    grad(E)=64.864     E(BOND)=266.671    E(ANGL)=399.363    |
 | E(IMPR)=60.921     E(VDW )=17.259     E(CDIH)=23.737     E(NOE )=19.722     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1593.208        E(kin)=789.910       temperature=985.133    |
 | Etotal =803.298    grad(E)=66.522     E(BOND)=279.000    E(ANGL)=374.146    |
 | E(IMPR)=85.428     E(VDW )=19.921     E(CDIH)=32.662     E(NOE )=12.141     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1610.120        E(kin)=762.712       temperature=951.212    |
 | Etotal =847.408    grad(E)=66.099     E(BOND)=285.842    E(ANGL)=397.869    |
 | E(IMPR)=95.069     E(VDW )=22.939     E(CDIH)=28.008     E(NOE )=17.683     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1591.747        E(kin)=809.873       temperature=1010.029   |
 | Etotal =781.873    grad(E)=64.792     E(BOND)=228.045    E(ANGL)=400.368    |
 | E(IMPR)=79.156     E(VDW )=23.517     E(CDIH)=21.625     E(NOE )=29.161     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1578.512        E(kin)=793.981       temperature=990.210    |
 | Etotal =784.531    grad(E)=63.092     E(BOND)=260.413    E(ANGL)=368.149    |
 | E(IMPR)=67.489     E(VDW )=23.613     E(CDIH)=24.898     E(NOE )=39.969     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1615.187        E(kin)=794.098       temperature=990.355    |
 | Etotal =821.089    grad(E)=63.913     E(BOND)=250.098    E(ANGL)=390.125    |
 | E(IMPR)=96.450     E(VDW )=24.157     E(CDIH)=32.419     E(NOE )=27.841     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1598.359        E(kin)=823.362       temperature=1026.852   |
 | Etotal =774.997    grad(E)=66.639     E(BOND)=284.370    E(ANGL)=345.587    |
 | E(IMPR)=70.396     E(VDW )=23.767     E(CDIH)=33.784     E(NOE )=17.092     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1593.042        E(kin)=771.807       temperature=962.554    |
 | Etotal =821.236    grad(E)=68.175     E(BOND)=292.600    E(ANGL)=390.710    |
 | E(IMPR)=69.049     E(VDW )=22.868     E(CDIH)=30.388     E(NOE )=15.621     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1588.923        E(kin)=780.307       temperature=973.156    |
 | Etotal =808.615    grad(E)=66.631     E(BOND)=275.242    E(ANGL)=398.891    |
 | E(IMPR)=59.733     E(VDW )=20.430     E(CDIH)=31.218     E(NOE )=23.102     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1587.723        E(kin)=822.214       temperature=1025.420   |
 | Etotal =765.509    grad(E)=64.298     E(BOND)=246.065    E(ANGL)=360.938    |
 | E(IMPR)=92.219     E(VDW )=19.072     E(CDIH)=28.236     E(NOE )=18.979     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1589.622        E(kin)=792.874       temperature=988.829    |
 | Etotal =796.748    grad(E)=66.132     E(BOND)=268.208    E(ANGL)=397.977    |
 | E(IMPR)=75.534     E(VDW )=17.616     E(CDIH)=22.172     E(NOE )=15.242     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1560.091        E(kin)=742.694       temperature=926.246    |
 | Etotal =817.398    grad(E)=65.792     E(BOND)=294.372    E(ANGL)=387.438    |
 | E(IMPR)=79.192     E(VDW )=16.613     E(CDIH)=25.629     E(NOE )=14.154     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1584.895        E(kin)=824.953       temperature=1028.836   |
 | Etotal =759.941    grad(E)=64.124     E(BOND)=229.705    E(ANGL)=388.221    |
 | E(IMPR)=69.696     E(VDW )=16.885     E(CDIH)=34.563     E(NOE )=20.871     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2789.078        E(kin)=789.573       temperature=984.712    |
 | Etotal =1999.505   grad(E)=160.720    E(BOND)=282.568    E(ANGL)=968.673    |
 | E(IMPR)=677.281    E(VDW )=16.576     E(CDIH)=41.672     E(NOE )=12.735     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1832.875        E(kin)=824.999       temperature=1028.894   |
 | Etotal =1007.875   grad(E)=110.135    E(BOND)=308.299    E(ANGL)=433.839    |
 | E(IMPR)=179.150    E(VDW )=16.058     E(CDIH)=42.648     E(NOE )=27.882     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1760.589        E(kin)=814.231       temperature=1015.464   |
 | Etotal =946.359    grad(E)=104.029    E(BOND)=311.344    E(ANGL)=396.658    |
 | E(IMPR)=143.609    E(VDW )=17.124     E(CDIH)=40.741     E(NOE )=36.883     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1754.232        E(kin)=775.049       temperature=966.598    |
 | Etotal =979.182    grad(E)=104.579    E(BOND)=324.204    E(ANGL)=426.324    |
 | E(IMPR)=149.015    E(VDW )=15.578     E(CDIH)=48.712     E(NOE )=15.348     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1745.995        E(kin)=729.264       temperature=909.497    |
 | Etotal =1016.731   grad(E)=105.947    E(BOND)=316.607    E(ANGL)=446.266    |
 | E(IMPR)=173.075    E(VDW )=16.232     E(CDIH)=39.696     E(NOE )=24.856     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1723.069        E(kin)=783.737       temperature=977.433    |
 | Etotal =939.332    grad(E)=105.071    E(BOND)=233.253    E(ANGL)=465.037    |
 | E(IMPR)=170.316    E(VDW )=16.684     E(CDIH)=39.712     E(NOE )=14.330     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1725.175        E(kin)=802.383       temperature=1000.687   |
 | Etotal =922.792    grad(E)=98.800     E(BOND)=308.577    E(ANGL)=419.827    |
 | E(IMPR)=117.367    E(VDW )=17.614     E(CDIH)=45.638     E(NOE )=13.769     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1733.285        E(kin)=803.990       temperature=1002.692   |
 | Etotal =929.295    grad(E)=104.078    E(BOND)=298.244    E(ANGL)=419.584    |
 | E(IMPR)=140.348    E(VDW )=18.417     E(CDIH)=39.392     E(NOE )=13.310     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1715.284        E(kin)=789.830       temperature=985.032    |
 | Etotal =925.454    grad(E)=101.264    E(BOND)=290.861    E(ANGL)=415.199    |
 | E(IMPR)=142.013    E(VDW )=23.514     E(CDIH)=46.080     E(NOE )=7.787      |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1722.888        E(kin)=780.088       temperature=972.882    |
 | Etotal =942.800    grad(E)=99.706     E(BOND)=311.234    E(ANGL)=446.782    |
 | E(IMPR)=109.390    E(VDW )=22.028     E(CDIH)=37.040     E(NOE )=16.326     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1685.666        E(kin)=763.501       temperature=952.196    |
 | Etotal =922.165    grad(E)=101.693    E(BOND)=258.304    E(ANGL)=453.485    |
 | E(IMPR)=139.210    E(VDW )=22.002     E(CDIH)=31.859     E(NOE )=17.304     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1761.812        E(kin)=811.723       temperature=1012.336   |
 | Etotal =950.089    grad(E)=106.160    E(BOND)=291.705    E(ANGL)=454.793    |
 | E(IMPR)=129.937    E(VDW )=21.227     E(CDIH)=35.253     E(NOE )=17.174     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1704.672        E(kin)=847.124       temperature=1056.486   |
 | Etotal =857.548    grad(E)=101.823    E(BOND)=245.228    E(ANGL)=413.931    |
 | E(IMPR)=129.343    E(VDW )=23.641     E(CDIH)=31.351     E(NOE )=14.054     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1713.778        E(kin)=808.058       temperature=1007.765   |
 | Etotal =905.720    grad(E)=102.120    E(BOND)=320.388    E(ANGL)=380.384    |
 | E(IMPR)=132.707    E(VDW )=23.916     E(CDIH)=31.046     E(NOE )=17.279     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1706.583        E(kin)=827.375       temperature=1031.856   |
 | Etotal =879.208    grad(E)=96.440     E(BOND)=253.613    E(ANGL)=406.765    |
 | E(IMPR)=138.796    E(VDW )=23.193     E(CDIH)=32.043     E(NOE )=24.798     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1702.386        E(kin)=845.438       temperature=1054.384   |
 | Etotal =856.948    grad(E)=98.068     E(BOND)=278.151    E(ANGL)=412.323    |
 | E(IMPR)=100.398    E(VDW )=22.380     E(CDIH)=28.683     E(NOE )=15.013     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1739.258        E(kin)=786.750       temperature=981.191    |
 | Etotal =952.509    grad(E)=103.364    E(BOND)=261.537    E(ANGL)=482.859    |
 | E(IMPR)=132.647    E(VDW )=22.837     E(CDIH)=38.457     E(NOE )=14.171     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1704.621        E(kin)=774.001       temperature=965.291    |
 | Etotal =930.620    grad(E)=101.979    E(BOND)=301.207    E(ANGL)=436.039    |
 | E(IMPR)=115.432    E(VDW )=21.999     E(CDIH)=30.884     E(NOE )=25.060     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1706.754        E(kin)=811.978       temperature=1012.655   |
 | Etotal =894.776    grad(E)=98.069     E(BOND)=310.175    E(ANGL)=402.101    |
 | E(IMPR)=113.387    E(VDW )=21.495     E(CDIH)=25.245     E(NOE )=22.373     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1697.321        E(kin)=770.662       temperature=961.128    |
 | Etotal =926.658    grad(E)=98.089     E(BOND)=344.528    E(ANGL)=402.470    |
 | E(IMPR)=115.445    E(VDW )=20.342     E(CDIH)=30.989     E(NOE )=12.885     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1716.249        E(kin)=740.389       temperature=923.373    |
 | Etotal =975.859    grad(E)=102.132    E(BOND)=321.315    E(ANGL)=450.235    |
 | E(IMPR)=117.565    E(VDW )=19.488     E(CDIH)=43.802     E(NOE )=23.454     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1725.836        E(kin)=771.067       temperature=961.632    |
 | Etotal =954.769    grad(E)=100.274    E(BOND)=349.125    E(ANGL)=400.481    |
 | E(IMPR)=121.048    E(VDW )=19.759     E(CDIH)=40.290     E(NOE )=24.065     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1713.823        E(kin)=803.824       temperature=1002.485   |
 | Etotal =909.999    grad(E)=93.994     E(BOND)=289.590    E(ANGL)=435.274    |
 | E(IMPR)=104.839    E(VDW )=19.602     E(CDIH)=44.245     E(NOE )=16.448     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1699.745        E(kin)=821.599       temperature=1024.652   |
 | Etotal =878.146    grad(E)=94.099     E(BOND)=278.863    E(ANGL)=428.600    |
 | E(IMPR)=92.613     E(VDW )=19.464     E(CDIH)=39.722     E(NOE )=18.883     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1686.283        E(kin)=786.124       temperature=980.410    |
 | Etotal =900.159    grad(E)=93.274     E(BOND)=294.199    E(ANGL)=416.794    |
 | E(IMPR)=113.812    E(VDW )=18.810     E(CDIH)=39.401     E(NOE )=17.144     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1711.766        E(kin)=820.834       temperature=1023.699   |
 | Etotal =890.931    grad(E)=97.511     E(BOND)=245.628    E(ANGL)=440.377    |
 | E(IMPR)=142.297    E(VDW )=19.258     E(CDIH)=33.390     E(NOE )=9.981      |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1692.759        E(kin)=829.613       temperature=1034.647   |
 | Etotal =863.147    grad(E)=95.937     E(BOND)=289.870    E(ANGL)=390.585    |
 | E(IMPR)=105.387    E(VDW )=19.312     E(CDIH)=34.127     E(NOE )=23.865     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1673.689        E(kin)=788.590       temperature=983.486    |
 | Etotal =885.099    grad(E)=95.712     E(BOND)=294.186    E(ANGL)=424.629    |
 | E(IMPR)=103.286    E(VDW )=16.571     E(CDIH)=32.284     E(NOE )=14.144     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1700.554        E(kin)=811.301       temperature=1011.809   |
 | Etotal =889.254    grad(E)=99.479     E(BOND)=279.382    E(ANGL)=412.740    |
 | E(IMPR)=132.030    E(VDW )=16.381     E(CDIH)=30.703     E(NOE )=18.018     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1688.836        E(kin)=825.108       temperature=1029.029   |
 | Etotal =863.728    grad(E)=95.552     E(BOND)=253.160    E(ANGL)=404.713    |
 | E(IMPR)=137.136    E(VDW )=17.501     E(CDIH)=28.415     E(NOE )=22.804     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1685.475        E(kin)=777.165       temperature=969.237    |
 | Etotal =908.310    grad(E)=94.770     E(BOND)=301.418    E(ANGL)=456.813    |
 | E(IMPR)=86.377     E(VDW )=17.700     E(CDIH)=26.547     E(NOE )=19.455     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1708.233        E(kin)=768.420       temperature=958.331    |
 | Etotal =939.812    grad(E)=100.336    E(BOND)=301.326    E(ANGL)=451.537    |
 | E(IMPR)=116.529    E(VDW )=19.171     E(CDIH)=28.339     E(NOE )=22.910     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1717.220        E(kin)=770.479       temperature=960.899    |
 | Etotal =946.741    grad(E)=98.432     E(BOND)=343.744    E(ANGL)=434.702    |
 | E(IMPR)=90.212     E(VDW )=20.927     E(CDIH)=28.899     E(NOE )=28.256     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1704.729        E(kin)=768.315       temperature=958.200    |
 | Etotal =936.414    grad(E)=98.902     E(BOND)=293.393    E(ANGL)=465.031    |
 | E(IMPR)=108.383    E(VDW )=20.931     E(CDIH)=30.334     E(NOE )=18.342     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1718.951        E(kin)=851.980       temperature=1062.543   |
 | Etotal =866.971    grad(E)=95.350     E(BOND)=300.600    E(ANGL)=381.472    |
 | E(IMPR)=101.170    E(VDW )=20.226     E(CDIH)=34.457     E(NOE )=29.047     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1738.473        E(kin)=800.952       temperature=998.903    |
 | Etotal =937.521    grad(E)=102.523    E(BOND)=273.051    E(ANGL)=451.325    |
 | E(IMPR)=130.971    E(VDW )=21.689     E(CDIH)=36.755     E(NOE )=23.730     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1723.776        E(kin)=808.982       temperature=1008.917   |
 | Etotal =914.794    grad(E)=98.358     E(BOND)=303.388    E(ANGL)=401.078    |
 | E(IMPR)=125.548    E(VDW )=21.049     E(CDIH)=31.643     E(NOE )=32.088     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1721.816        E(kin)=802.686       temperature=1001.066   |
 | Etotal =919.129    grad(E)=94.676     E(BOND)=304.541    E(ANGL)=421.234    |
 | E(IMPR)=103.115    E(VDW )=19.345     E(CDIH)=31.684     E(NOE )=39.212     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1719.681        E(kin)=794.153       temperature=990.424    |
 | Etotal =925.528    grad(E)=101.021    E(BOND)=288.650    E(ANGL)=429.016    |
 | E(IMPR)=116.086    E(VDW )=18.486     E(CDIH)=36.016     E(NOE )=37.274     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1730.965        E(kin)=786.381       temperature=980.731    |
 | Etotal =944.584    grad(E)=100.919    E(BOND)=306.646    E(ANGL)=442.539    |
 | E(IMPR)=119.779    E(VDW )=18.300     E(CDIH)=35.915     E(NOE )=21.406     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1682.870        E(kin)=823.237       temperature=1026.695   |
 | Etotal =859.634    grad(E)=92.587     E(BOND)=283.224    E(ANGL)=404.543    |
 | E(IMPR)=84.467     E(VDW )=16.289     E(CDIH)=34.969     E(NOE )=36.141     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1703.626        E(kin)=754.960       temperature=941.544    |
 | Etotal =948.666    grad(E)=97.552     E(BOND)=323.014    E(ANGL)=449.097    |
 | E(IMPR)=93.900     E(VDW )=16.227     E(CDIH)=35.427     E(NOE )=31.000     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1699.041        E(kin)=792.068       temperature=987.824    |
 | Etotal =906.973    grad(E)=97.916     E(BOND)=286.439    E(ANGL)=411.020    |
 | E(IMPR)=128.672    E(VDW )=16.558     E(CDIH)=34.093     E(NOE )=30.191     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1684.774        E(kin)=821.826       temperature=1024.936   |
 | Etotal =862.948    grad(E)=94.036     E(BOND)=278.596    E(ANGL)=404.079    |
 | E(IMPR)=101.061    E(VDW )=16.172     E(CDIH)=43.008     E(NOE )=20.033     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1697.630        E(kin)=846.652       temperature=1055.898   |
 | Etotal =850.978    grad(E)=95.543     E(BOND)=247.714    E(ANGL)=398.272    |
 | E(IMPR)=115.466    E(VDW )=16.068     E(CDIH)=46.742     E(NOE )=26.716     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1724.731        E(kin)=839.809       temperature=1047.363   |
 | Etotal =884.922    grad(E)=97.171     E(BOND)=273.027    E(ANGL)=415.806    |
 | E(IMPR)=118.032    E(VDW )=17.077     E(CDIH)=43.149     E(NOE )=17.832     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1707.992        E(kin)=836.114       temperature=1042.756   |
 | Etotal =871.878    grad(E)=96.817     E(BOND)=256.626    E(ANGL)=409.551    |
 | E(IMPR)=131.046    E(VDW )=17.441     E(CDIH)=38.264     E(NOE )=18.948     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1685.428        E(kin)=787.937       temperature=982.671    |
 | Etotal =897.491    grad(E)=99.604     E(BOND)=285.567    E(ANGL)=428.761    |
 | E(IMPR)=113.331    E(VDW )=18.725     E(CDIH)=33.282     E(NOE )=17.826     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1688.371        E(kin)=795.764       temperature=992.433    |
 | Etotal =892.607    grad(E)=101.004    E(BOND)=288.935    E(ANGL)=424.966    |
 | E(IMPR)=110.918    E(VDW )=18.484     E(CDIH)=30.737     E(NOE )=18.567     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1683.912        E(kin)=808.425       temperature=1008.223   |
 | Etotal =875.486    grad(E)=98.015     E(BOND)=330.836    E(ANGL)=373.000    |
 | E(IMPR)=105.839    E(VDW )=16.965     E(CDIH)=25.653     E(NOE )=23.194     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1690.870        E(kin)=793.164       temperature=989.190    |
 | Etotal =897.707    grad(E)=97.769     E(BOND)=277.422    E(ANGL)=448.060    |
 | E(IMPR)=104.681    E(VDW )=18.332     E(CDIH)=27.156     E(NOE )=22.054     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1673.824        E(kin)=784.532       temperature=978.425    |
 | Etotal =889.292    grad(E)=93.834     E(BOND)=323.289    E(ANGL)=393.966    |
 | E(IMPR)=97.718     E(VDW )=18.420     E(CDIH)=29.557     E(NOE )=26.342     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1684.726        E(kin)=802.261       temperature=1000.535   |
 | Etotal =882.466    grad(E)=95.011     E(BOND)=299.912    E(ANGL)=409.539    |
 | E(IMPR)=99.840     E(VDW )=19.271     E(CDIH)=33.044     E(NOE )=20.860     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1707.350        E(kin)=801.880       temperature=1000.060   |
 | Etotal =905.470    grad(E)=98.979     E(BOND)=333.920    E(ANGL)=385.889    |
 | E(IMPR)=105.023    E(VDW )=21.207     E(CDIH)=35.972     E(NOE )=23.458     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1703.338        E(kin)=808.832       temperature=1008.730   |
 | Etotal =894.507    grad(E)=99.248     E(BOND)=280.828    E(ANGL)=435.447    |
 | E(IMPR)=104.073    E(VDW )=21.055     E(CDIH)=35.921     E(NOE )=17.183     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1699.288        E(kin)=794.930       temperature=991.393    |
 | Etotal =904.358    grad(E)=98.130     E(BOND)=297.919    E(ANGL)=430.817    |
 | E(IMPR)=106.660    E(VDW )=19.753     E(CDIH)=33.487     E(NOE )=15.722     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1691.184        E(kin)=813.113       temperature=1014.069   |
 | Etotal =878.071    grad(E)=99.365     E(BOND)=274.088    E(ANGL)=417.410    |
 | E(IMPR)=110.983    E(VDW )=18.431     E(CDIH)=38.046     E(NOE )=19.112     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1701.081        E(kin)=830.314       temperature=1035.522   |
 | Etotal =870.767    grad(E)=95.083     E(BOND)=279.227    E(ANGL)=408.477    |
 | E(IMPR)=100.476    E(VDW )=19.525     E(CDIH)=38.697     E(NOE )=24.366     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1729.494        E(kin)=818.283       temperature=1020.517   |
 | Etotal =911.211    grad(E)=99.140     E(BOND)=318.314    E(ANGL)=411.126    |
 | E(IMPR)=97.358     E(VDW )=19.864     E(CDIH)=32.442     E(NOE )=32.107     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1712.346        E(kin)=819.340       temperature=1021.835   |
 | Etotal =893.006    grad(E)=100.717    E(BOND)=300.621    E(ANGL)=415.997    |
 | E(IMPR)=102.348    E(VDW )=20.652     E(CDIH)=28.889     E(NOE )=24.499     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1676.641        E(kin)=798.272       temperature=995.560    |
 | Etotal =878.370    grad(E)=96.399     E(BOND)=325.769    E(ANGL)=380.919    |
 | E(IMPR)=102.239    E(VDW )=21.119     E(CDIH)=27.900     E(NOE )=20.424     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1721.880        E(kin)=786.307       temperature=980.639    |
 | Etotal =935.573    grad(E)=102.010    E(BOND)=317.085    E(ANGL)=439.516    |
 | E(IMPR)=97.210     E(VDW )=21.133     E(CDIH)=31.560     E(NOE )=29.068     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1717.737        E(kin)=810.725       temperature=1011.092   |
 | Etotal =907.011    grad(E)=99.460     E(BOND)=286.774    E(ANGL)=407.910    |
 | E(IMPR)=123.028    E(VDW )=20.321     E(CDIH)=33.652     E(NOE )=35.327     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1707.401        E(kin)=813.135       temperature=1014.097   |
 | Etotal =894.267    grad(E)=96.866     E(BOND)=307.409    E(ANGL)=437.215    |
 | E(IMPR)=88.876     E(VDW )=18.813     E(CDIH)=27.717     E(NOE )=14.236     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1689.234        E(kin)=828.724       temperature=1033.539   |
 | Etotal =860.509    grad(E)=95.463     E(BOND)=263.269    E(ANGL)=442.225    |
 | E(IMPR)=85.705     E(VDW )=18.088     E(CDIH)=30.107     E(NOE )=21.115     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1703.428        E(kin)=812.228       temperature=1012.966   |
 | Etotal =891.200    grad(E)=95.849     E(BOND)=282.424    E(ANGL)=443.647    |
 | E(IMPR)=91.921     E(VDW )=18.051     E(CDIH)=31.468     E(NOE )=23.690     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1688.762        E(kin)=778.173       temperature=970.494    |
 | Etotal =910.589    grad(E)=98.828     E(BOND)=323.237    E(ANGL)=424.342    |
 | E(IMPR)=105.645    E(VDW )=17.258     E(CDIH)=24.117     E(NOE )=15.990     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1668.672        E(kin)=819.291       temperature=1021.774   |
 | Etotal =849.381    grad(E)=93.338     E(BOND)=308.052    E(ANGL)=383.131    |
 | E(IMPR)=91.242     E(VDW )=18.427     E(CDIH)=26.834     E(NOE )=21.696     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1686.630        E(kin)=789.784       temperature=984.976    |
 | Etotal =896.845    grad(E)=97.894     E(BOND)=319.883    E(ANGL)=402.724    |
 | E(IMPR)=102.636    E(VDW )=18.078     E(CDIH)=36.934     E(NOE )=16.589     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1706.332        E(kin)=807.596       temperature=1007.189   |
 | Etotal =898.736    grad(E)=101.153    E(BOND)=294.023    E(ANGL)=409.358    |
 | E(IMPR)=111.833    E(VDW )=19.589     E(CDIH)=38.375     E(NOE )=25.558     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1701.485        E(kin)=823.653       temperature=1027.214   |
 | Etotal =877.832    grad(E)=97.160     E(BOND)=242.755    E(ANGL)=423.480    |
 | E(IMPR)=136.850    E(VDW )=19.378     E(CDIH)=30.978     E(NOE )=24.391     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1719.690        E(kin)=777.299       temperature=969.404    |
 | Etotal =942.391    grad(E)=101.171    E(BOND)=310.906    E(ANGL)=428.152    |
 | E(IMPR)=122.306    E(VDW )=19.102     E(CDIH)=31.124     E(NOE )=30.803     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1730.118        E(kin)=762.999       temperature=951.570    |
 | Etotal =967.119    grad(E)=103.926    E(BOND)=293.467    E(ANGL)=474.824    |
 | E(IMPR)=117.229    E(VDW )=19.557     E(CDIH)=30.128     E(NOE )=31.914     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1740.213        E(kin)=828.074       temperature=1032.728   |
 | Etotal =912.139    grad(E)=98.486     E(BOND)=257.768    E(ANGL)=434.861    |
 | E(IMPR)=125.311    E(VDW )=20.931     E(CDIH)=37.941     E(NOE )=35.328     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1746.561        E(kin)=775.804       temperature=967.540    |
 | Etotal =970.757    grad(E)=103.759    E(BOND)=314.722    E(ANGL)=455.508    |
 | E(IMPR)=113.247    E(VDW )=22.275     E(CDIH)=31.378     E(NOE )=33.627     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1733.376        E(kin)=814.502       temperature=1015.802   |
 | Etotal =918.874    grad(E)=100.320    E(BOND)=294.775    E(ANGL)=450.101    |
 | E(IMPR)=98.002     E(VDW )=22.802     E(CDIH)=30.786     E(NOE )=22.407     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1729.132        E(kin)=751.744       temperature=937.534    |
 | Etotal =977.388    grad(E)=104.884    E(BOND)=334.036    E(ANGL)=440.936    |
 | E(IMPR)=114.522    E(VDW )=24.588     E(CDIH)=42.841     E(NOE )=20.463     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1728.843        E(kin)=849.585       temperature=1059.555   |
 | Etotal =879.258    grad(E)=98.012     E(BOND)=311.936    E(ANGL)=372.592    |
 | E(IMPR)=109.962    E(VDW )=24.017     E(CDIH)=44.248     E(NOE )=16.503     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1702.236        E(kin)=781.491       temperature=974.632    |
 | Etotal =920.745    grad(E)=103.292    E(BOND)=274.148    E(ANGL)=464.799    |
 | E(IMPR)=105.643    E(VDW )=21.911     E(CDIH)=28.212     E(NOE )=26.032     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1703.790        E(kin)=798.457       temperature=995.791    |
 | Etotal =905.333    grad(E)=97.160     E(BOND)=317.186    E(ANGL)=398.943    |
 | E(IMPR)=102.805    E(VDW )=20.513     E(CDIH)=30.358     E(NOE )=35.527     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1712.030        E(kin)=817.754       temperature=1019.858   |
 | Etotal =894.275    grad(E)=96.740     E(BOND)=277.691    E(ANGL)=427.992    |
 | E(IMPR)=109.910    E(VDW )=20.481     E(CDIH)=29.744     E(NOE )=28.458     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1726.821        E(kin)=829.148       temperature=1034.068   |
 | Etotal =897.673    grad(E)=104.064    E(BOND)=305.613    E(ANGL)=386.183    |
 | E(IMPR)=130.620    E(VDW )=20.660     E(CDIH)=31.501     E(NOE )=23.097     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1737.524        E(kin)=796.666       temperature=993.558    |
 | Etotal =940.858    grad(E)=104.258    E(BOND)=336.446    E(ANGL)=434.622    |
 | E(IMPR)=94.813     E(VDW )=19.076     E(CDIH)=35.488     E(NOE )=20.413     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1721.984        E(kin)=807.522       temperature=1007.097   |
 | Etotal =914.462    grad(E)=98.603     E(BOND)=301.529    E(ANGL)=439.009    |
 | E(IMPR)=106.610    E(VDW )=19.621     E(CDIH)=27.987     E(NOE )=19.705     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1695.048        E(kin)=830.305       temperature=1035.511   |
 | Etotal =864.743    grad(E)=94.735     E(BOND)=259.202    E(ANGL)=427.700    |
 | E(IMPR)=102.099    E(VDW )=20.896     E(CDIH)=29.200     E(NOE )=25.646     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1708.613        E(kin)=826.286       temperature=1030.498   |
 | Etotal =882.327    grad(E)=100.495    E(BOND)=272.420    E(ANGL)=421.276    |
 | E(IMPR)=116.688    E(VDW )=20.455     E(CDIH)=22.862     E(NOE )=28.627     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1721.122        E(kin)=796.720       temperature=993.625    |
 | Etotal =924.402    grad(E)=101.340    E(BOND)=273.914    E(ANGL)=476.530    |
 | E(IMPR)=105.468    E(VDW )=19.078     E(CDIH)=27.947     E(NOE )=21.465     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1703.929        E(kin)=806.112       temperature=1005.339   |
 | Etotal =897.817    grad(E)=99.715     E(BOND)=326.257    E(ANGL)=384.915    |
 | E(IMPR)=112.897    E(VDW )=17.679     E(CDIH)=22.882     E(NOE )=33.186     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1695.046        E(kin)=777.329       temperature=969.442    |
 | Etotal =917.717    grad(E)=100.655    E(BOND)=304.414    E(ANGL)=442.306    |
 | E(IMPR)=106.612    E(VDW )=16.732     E(CDIH)=33.177     E(NOE )=14.476     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1703.628        E(kin)=799.955       temperature=997.660    |
 | Etotal =903.673    grad(E)=98.938     E(BOND)=292.806    E(ANGL)=433.122    |
 | E(IMPR)=104.711    E(VDW )=15.928     E(CDIH)=37.388     E(NOE )=19.717     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1710.070        E(kin)=781.223       temperature=974.299    |
 | Etotal =928.847    grad(E)=101.690    E(BOND)=283.435    E(ANGL)=440.830    |
 | E(IMPR)=130.660    E(VDW )=14.357     E(CDIH)=32.234     E(NOE )=27.330     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1709.204        E(kin)=840.001       temperature=1047.602   |
 | Etotal =869.204    grad(E)=98.932     E(BOND)=288.319    E(ANGL)=397.901    |
 | E(IMPR)=110.151    E(VDW )=14.812     E(CDIH)=37.213     E(NOE )=20.808     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1709.665        E(kin)=800.049       temperature=997.777    |
 | Etotal =909.616    grad(E)=100.344    E(BOND)=321.233    E(ANGL)=416.939    |
 | E(IMPR)=98.964     E(VDW )=15.680     E(CDIH)=39.676     E(NOE )=17.124     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1737.993        E(kin)=838.771       temperature=1046.069   |
 | Etotal =899.222    grad(E)=104.874    E(BOND)=324.500    E(ANGL)=392.351    |
 | E(IMPR)=110.432    E(VDW )=16.296     E(CDIH)=42.385     E(NOE )=13.258     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1701.164        E(kin)=783.862       temperature=977.589    |
 | Etotal =917.302    grad(E)=100.581    E(BOND)=316.674    E(ANGL)=432.927    |
 | E(IMPR)=86.882     E(VDW )=17.173     E(CDIH)=41.399     E(NOE )=22.247     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1703.967        E(kin)=789.650       temperature=984.808    |
 | Etotal =914.317    grad(E)=99.666     E(BOND)=275.121    E(ANGL)=462.244    |
 | E(IMPR)=110.186    E(VDW )=18.371     E(CDIH)=39.021     E(NOE )=9.376      |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1720.138        E(kin)=814.895       temperature=1016.291   |
 | Etotal =905.244    grad(E)=99.332     E(BOND)=299.962    E(ANGL)=425.824    |
 | E(IMPR)=102.349    E(VDW )=19.046     E(CDIH)=46.961     E(NOE )=11.102     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1692.001        E(kin)=819.471       temperature=1021.999   |
 | Etotal =872.530    grad(E)=97.504     E(BOND)=316.121    E(ANGL)=382.955    |
 | E(IMPR)=93.329     E(VDW )=16.974     E(CDIH)=35.152     E(NOE )=28.000     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1694.279        E(kin)=757.491       temperature=944.700    |
 | Etotal =936.788    grad(E)=104.125    E(BOND)=297.640    E(ANGL)=442.380    |
 | E(IMPR)=127.878    E(VDW )=15.693     E(CDIH)=24.819     E(NOE )=28.378     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1692.410        E(kin)=782.480       temperature=975.866    |
 | Etotal =909.930    grad(E)=100.291    E(BOND)=311.880    E(ANGL)=440.735    |
 | E(IMPR)=90.273     E(VDW )=15.361     E(CDIH)=21.437     E(NOE )=30.244     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1676.409        E(kin)=784.890       temperature=978.871    |
 | Etotal =891.519    grad(E)=94.548     E(BOND)=311.446    E(ANGL)=431.765    |
 | E(IMPR)=86.726     E(VDW )=15.771     E(CDIH)=22.168     E(NOE )=23.642     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1693.615        E(kin)=781.701       temperature=974.894    |
 | Etotal =911.915    grad(E)=98.306     E(BOND)=332.037    E(ANGL)=409.916    |
 | E(IMPR)=115.072    E(VDW )=15.181     E(CDIH)=25.382     E(NOE )=14.327     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1696.130        E(kin)=792.721       temperature=988.638    |
 | Etotal =903.408    grad(E)=103.590    E(BOND)=303.411    E(ANGL)=438.340    |
 | E(IMPR)=94.202     E(VDW )=14.894     E(CDIH)=29.755     E(NOE )=22.807     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1688.318        E(kin)=774.645       temperature=966.095    |
 | Etotal =913.673    grad(E)=97.557     E(BOND)=299.335    E(ANGL)=452.790    |
 | E(IMPR)=101.405    E(VDW )=15.446     E(CDIH)=28.078     E(NOE )=16.620     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1674.740        E(kin)=765.907       temperature=955.197    |
 | Etotal =908.833    grad(E)=99.793     E(BOND)=287.302    E(ANGL)=454.510    |
 | E(IMPR)=102.716    E(VDW )=14.664     E(CDIH)=32.052     E(NOE )=17.589     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1696.034        E(kin)=769.934       temperature=960.219    |
 | Etotal =926.100    grad(E)=99.939     E(BOND)=311.577    E(ANGL)=439.099    |
 | E(IMPR)=104.972    E(VDW )=15.387     E(CDIH)=32.314     E(NOE )=22.752     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1678.844        E(kin)=848.899       temperature=1058.700   |
 | Etotal =829.944    grad(E)=95.547     E(BOND)=295.508    E(ANGL)=368.805    |
 | E(IMPR)=100.351    E(VDW )=16.639     E(CDIH)=27.982     E(NOE )=20.659     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1692.956        E(kin)=815.368       temperature=1016.881   |
 | Etotal =877.588    grad(E)=96.137     E(BOND)=278.225    E(ANGL)=454.611    |
 | E(IMPR)=85.757     E(VDW )=18.917     E(CDIH)=21.520     E(NOE )=18.559     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1686.898        E(kin)=798.878       temperature=996.317    |
 | Etotal =888.019    grad(E)=100.537    E(BOND)=314.649    E(ANGL)=414.700    |
 | E(IMPR)=95.687     E(VDW )=18.471     E(CDIH)=24.528     E(NOE )=19.983     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1695.982        E(kin)=813.501       temperature=1014.553   |
 | Etotal =882.482    grad(E)=91.810     E(BOND)=286.276    E(ANGL)=411.581    |
 | E(IMPR)=89.874     E(VDW )=19.594     E(CDIH)=32.239     E(NOE )=42.916     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1721.570        E(kin)=793.836       temperature=990.028    |
 | Etotal =927.734    grad(E)=97.564     E(BOND)=317.591    E(ANGL)=432.192    |
 | E(IMPR)=105.464    E(VDW )=21.015     E(CDIH)=31.348     E(NOE )=20.124     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1707.937        E(kin)=781.019       temperature=974.044    |
 | Etotal =926.917    grad(E)=94.909     E(BOND)=327.430    E(ANGL)=410.637    |
 | E(IMPR)=111.498    E(VDW )=19.821     E(CDIH)=36.713     E(NOE )=20.819     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1701.089        E(kin)=829.731       temperature=1034.795   |
 | Etotal =871.358    grad(E)=96.003     E(BOND)=302.326    E(ANGL)=392.750    |
 | E(IMPR)=105.208    E(VDW )=20.644     E(CDIH)=34.087     E(NOE )=16.343     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1696.991        E(kin)=823.926       temperature=1027.554   |
 | Etotal =873.065    grad(E)=94.820     E(BOND)=294.900    E(ANGL)=374.776    |
 | E(IMPR)=127.793    E(VDW )=21.170     E(CDIH)=42.528     E(NOE )=11.899     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1693.335        E(kin)=791.538       temperature=987.162    |
 | Etotal =901.797    grad(E)=98.369     E(BOND)=243.890    E(ANGL)=460.788    |
 | E(IMPR)=110.354    E(VDW )=22.858     E(CDIH)=34.922     E(NOE )=28.984     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1725.908        E(kin)=804.768       temperature=1003.662   |
 | Etotal =921.140    grad(E)=94.551     E(BOND)=295.573    E(ANGL)=443.843    |
 | E(IMPR)=98.647     E(VDW )=27.911     E(CDIH)=33.331     E(NOE )=21.835     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1737.714        E(kin)=805.770       temperature=1004.912   |
 | Etotal =931.943    grad(E)=96.505     E(BOND)=275.411    E(ANGL)=419.342    |
 | E(IMPR)=137.082    E(VDW )=30.312     E(CDIH)=33.263     E(NOE )=36.534     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1754.155        E(kin)=739.913       temperature=922.778    |
 | Etotal =1014.242   grad(E)=105.167    E(BOND)=301.967    E(ANGL)=490.786    |
 | E(IMPR)=126.727    E(VDW )=30.927     E(CDIH)=31.428     E(NOE )=32.407     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1732.259        E(kin)=838.033       temperature=1045.148   |
 | Etotal =894.226    grad(E)=96.357     E(BOND)=301.888    E(ANGL)=412.472    |
 | E(IMPR)=98.203     E(VDW )=32.336     E(CDIH)=32.001     E(NOE )=17.326     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1699.470        E(kin)=795.853       temperature=992.543    |
 | Etotal =903.617    grad(E)=93.973     E(BOND)=300.086    E(ANGL)=419.991    |
 | E(IMPR)=91.420     E(VDW )=32.004     E(CDIH)=33.195     E(NOE )=26.921     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1728.679        E(kin)=770.547       temperature=960.983    |
 | Etotal =958.132    grad(E)=102.291    E(BOND)=316.560    E(ANGL)=459.088    |
 | E(IMPR)=105.393    E(VDW )=29.702     E(CDIH)=35.436     E(NOE )=11.953     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1743.859        E(kin)=803.714       temperature=1002.348   |
 | Etotal =940.145    grad(E)=97.872     E(BOND)=309.838    E(ANGL)=410.812    |
 | E(IMPR)=131.166    E(VDW )=28.668     E(CDIH)=42.884     E(NOE )=16.777     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1730.094        E(kin)=816.277       temperature=1018.015   |
 | Etotal =913.817    grad(E)=95.630     E(BOND)=295.208    E(ANGL)=422.558    |
 | E(IMPR)=115.196    E(VDW )=28.693     E(CDIH)=37.582     E(NOE )=14.581     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1739.515        E(kin)=744.903       temperature=929.002    |
 | Etotal =994.612    grad(E)=102.840    E(BOND)=319.315    E(ANGL)=461.257    |
 | E(IMPR)=126.006    E(VDW )=28.886     E(CDIH)=41.106     E(NOE )=18.043     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1718.274        E(kin)=805.348       temperature=1004.385   |
 | Etotal =912.926    grad(E)=98.158     E(BOND)=309.928    E(ANGL)=406.281    |
 | E(IMPR)=118.816    E(VDW )=30.655     E(CDIH)=32.884     E(NOE )=14.362     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1731.679        E(kin)=822.502       temperature=1025.779   |
 | Etotal =909.177    grad(E)=98.271     E(BOND)=310.282    E(ANGL)=432.606    |
 | E(IMPR)=86.096     E(VDW )=30.116     E(CDIH)=30.021     E(NOE )=20.056     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1718.808        E(kin)=801.516       temperature=999.606    |
 | Etotal =917.293    grad(E)=100.015    E(BOND)=295.887    E(ANGL)=443.726    |
 | E(IMPR)=97.835     E(VDW )=26.892     E(CDIH)=30.943     E(NOE )=22.010     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1736.668        E(kin)=783.814       temperature=977.530    |
 | Etotal =952.854    grad(E)=101.863    E(BOND)=296.383    E(ANGL)=464.127    |
 | E(IMPR)=119.285    E(VDW )=24.719     E(CDIH)=34.906     E(NOE )=13.433     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1717.374        E(kin)=789.423       temperature=984.525    |
 | Etotal =927.951    grad(E)=101.373    E(BOND)=346.133    E(ANGL)=410.911    |
 | E(IMPR)=98.376     E(VDW )=22.917     E(CDIH)=31.499     E(NOE )=18.116     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1728.250        E(kin)=815.592       temperature=1017.161   |
 | Etotal =912.658    grad(E)=101.588    E(BOND)=258.483    E(ANGL)=477.886    |
 | E(IMPR)=92.168     E(VDW )=20.759     E(CDIH)=36.100     E(NOE )=27.263     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1729.731        E(kin)=780.459       temperature=973.345    |
 | Etotal =949.273    grad(E)=104.008    E(BOND)=324.673    E(ANGL)=437.647    |
 | E(IMPR)=112.066    E(VDW )=19.786     E(CDIH)=40.524     E(NOE )=14.577     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1711.605        E(kin)=806.336       temperature=1005.618   |
 | Etotal =905.269    grad(E)=96.564     E(BOND)=286.722    E(ANGL)=421.617    |
 | E(IMPR)=125.016    E(VDW )=19.680     E(CDIH)=37.256     E(NOE )=14.977     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1735.202        E(kin)=797.971       temperature=995.186    |
 | Etotal =937.231    grad(E)=102.207    E(BOND)=310.425    E(ANGL)=435.567    |
 | E(IMPR)=93.486     E(VDW )=19.818     E(CDIH)=47.715     E(NOE )=30.219     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1728.673        E(kin)=878.123       temperature=1095.147   |
 | Etotal =850.549    grad(E)=92.090     E(BOND)=263.864    E(ANGL)=409.674    |
 | E(IMPR)=98.052     E(VDW )=20.371     E(CDIH)=46.739     E(NOE )=11.849     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3570.784        E(kin)=834.725       temperature=1041.023   |
 | Etotal =2736.059   grad(E)=116.342    E(BOND)=297.550    E(ANGL)=416.811    |
 | E(IMPR)=111.587    E(VDW )=14.468     E(CDIH)=1884.033   E(NOE )=11.609     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1581.559        E(kin)=754.597       temperature=941.092    |
 | Etotal =826.961    grad(E)=73.595     E(BOND)=196.663    E(ANGL)=364.599    |
 | E(IMPR)=78.262     E(VDW )=20.979     E(CDIH)=109.577    E(NOE )=56.881     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990623     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1589.132        E(kin)=754.597       temperature=941.092    |
 | Etotal =834.535    grad(E)=73.593     E(BOND)=196.663    E(ANGL)=364.599    |
 | E(IMPR)=78.262     E(VDW )=28.552     E(CDIH)=109.577    E(NOE )=56.881     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1412.931        E(kin)=729.650       temperature=909.979    |
 | Etotal =683.281    grad(E)=68.066     E(BOND)=163.870    E(ANGL)=298.180    |
 | E(IMPR)=67.028     E(VDW )=19.912     E(CDIH)=70.336     E(NOE )=63.955     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01109     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1419.830        E(kin)=729.650       temperature=909.979    |
 | Etotal =690.180    grad(E)=68.067     E(BOND)=163.870    E(ANGL)=298.180    |
 | E(IMPR)=67.028     E(VDW )=26.811     E(CDIH)=70.336     E(NOE )=63.955     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1388.706        E(kin)=646.192       temperature=805.895    |
 | Etotal =742.514    grad(E)=71.693     E(BOND)=194.085    E(ANGL)=346.145    |
 | E(IMPR)=61.427     E(VDW )=24.416     E(CDIH)=31.556     E(NOE )=84.885     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.948111     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1397.048        E(kin)=646.192       temperature=805.895    |
 | Etotal =750.857    grad(E)=71.693     E(BOND)=194.085    E(ANGL)=346.145    |
 | E(IMPR)=61.427     E(VDW )=32.758     E(CDIH)=31.556     E(NOE )=84.885     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1344.090        E(kin)=629.728       temperature=785.362    |
 | Etotal =714.361    grad(E)=70.412     E(BOND)=171.613    E(ANGL)=310.998    |
 | E(IMPR)=68.069     E(VDW )=15.614     E(CDIH)=16.279     E(NOE )=131.789    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.981703     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1349.019        E(kin)=629.728       temperature=785.362    |
 | Etotal =719.291    grad(E)=70.417     E(BOND)=171.613    E(ANGL)=310.998    |
 | E(IMPR)=68.069     E(VDW )=20.543     E(CDIH)=16.279     E(NOE )=131.789    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1300.737        E(kin)=630.975       temperature=786.917    |
 | Etotal =669.762    grad(E)=70.450     E(BOND)=162.040    E(ANGL)=294.138    |
 | E(IMPR)=78.699     E(VDW )=25.874     E(CDIH)=31.866     E(NOE )=77.146     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04922     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1308.804        E(kin)=630.975       temperature=786.917    |
 | Etotal =677.829    grad(E)=70.457     E(BOND)=162.040    E(ANGL)=294.138    |
 | E(IMPR)=78.699     E(VDW )=33.941     E(CDIH)=31.866     E(NOE )=77.146     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1210.878        E(kin)=568.169       temperature=708.590    |
 | Etotal =642.709    grad(E)=69.951     E(BOND)=166.506    E(ANGL)=263.883    |
 | E(IMPR)=76.449     E(VDW )=37.980     E(CDIH)=32.638     E(NOE )=65.252     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01227     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1223.379        E(kin)=568.169       temperature=708.590    |
 | Etotal =655.209    grad(E)=69.945     E(BOND)=166.506    E(ANGL)=263.883    |
 | E(IMPR)=76.449     E(VDW )=50.480     E(CDIH)=32.638     E(NOE )=65.252     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1143.898        E(kin)=510.437       temperature=636.588    |
 | Etotal =633.461    grad(E)=71.616     E(BOND)=172.887    E(ANGL)=246.762    |
 | E(IMPR)=73.394     E(VDW )=39.947     E(CDIH)=45.904     E(NOE )=54.566     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.979367     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1156.245        E(kin)=510.437       temperature=636.588    |
 | Etotal =645.809    grad(E)=71.637     E(BOND)=172.887    E(ANGL)=246.762    |
 | E(IMPR)=73.394     E(VDW )=52.295     E(CDIH)=45.904     E(NOE )=54.566     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1036.477        E(kin)=480.912       temperature=599.767    |
 | Etotal =555.565    grad(E)=65.590     E(BOND)=141.466    E(ANGL)=244.064    |
 | E(IMPR)=57.222     E(VDW )=25.640     E(CDIH)=41.150     E(NOE )=46.023     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999612     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1043.308        E(kin)=480.912       temperature=599.767    |
 | Etotal =562.395    grad(E)=65.599     E(BOND)=141.466    E(ANGL)=244.064    |
 | E(IMPR)=57.222     E(VDW )=32.471     E(CDIH)=41.150     E(NOE )=46.023     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=989.387         E(kin)=466.749       temperature=582.104    |
 | Etotal =522.638    grad(E)=63.624     E(BOND)=135.073    E(ANGL)=224.321    |
 | E(IMPR)=46.280     E(VDW )=29.759     E(CDIH)=58.028     E(NOE )=29.176     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05837     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=997.110         E(kin)=466.749       temperature=582.104    |
 | Etotal =530.361    grad(E)=63.635     E(BOND)=135.073    E(ANGL)=224.321    |
 | E(IMPR)=46.280     E(VDW )=37.482     E(CDIH)=58.028     E(NOE )=29.176     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=891.354         E(kin)=391.262       temperature=487.960    |
 | Etotal =500.092    grad(E)=60.139     E(BOND)=143.100    E(ANGL)=195.402    |
 | E(IMPR)=58.498     E(VDW )=34.906     E(CDIH)=16.027     E(NOE )=52.158     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975920     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=900.473         E(kin)=391.262       temperature=487.960    |
 | Etotal =509.211    grad(E)=60.148     E(BOND)=143.100    E(ANGL)=195.402    |
 | E(IMPR)=58.498     E(VDW )=44.026     E(CDIH)=16.027     E(NOE )=52.158     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=818.285         E(kin)=364.965       temperature=455.164    |
 | Etotal =453.320    grad(E)=58.988     E(BOND)=134.711    E(ANGL)=166.517    |
 | E(IMPR)=42.664     E(VDW )=30.696     E(CDIH)=8.585      E(NOE )=70.147     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01148     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=825.308         E(kin)=364.965       temperature=455.164    |
 | Etotal =460.343    grad(E)=59.006     E(BOND)=134.711    E(ANGL)=166.517    |
 | E(IMPR)=42.664     E(VDW )=37.720     E(CDIH)=8.585      E(NOE )=70.147     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=741.994         E(kin)=310.845       temperature=387.669    |
 | Etotal =431.149    grad(E)=55.960     E(BOND)=111.435    E(ANGL)=168.830    |
 | E(IMPR)=39.969     E(VDW )=32.177     E(CDIH)=20.295     E(NOE )=58.443     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969172     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=747.996         E(kin)=310.845       temperature=387.669    |
 | Etotal =437.151    grad(E)=55.980     E(BOND)=111.435    E(ANGL)=168.830    |
 | E(IMPR)=39.969     E(VDW )=38.179     E(CDIH)=20.295     E(NOE )=58.443     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=674.253         E(kin)=279.814       temperature=348.968    |
 | Etotal =394.439    grad(E)=53.261     E(BOND)=102.364    E(ANGL)=150.342    |
 | E(IMPR)=34.646     E(VDW )=22.074     E(CDIH)=20.495     E(NOE )=64.518     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997052     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=677.115         E(kin)=279.814       temperature=348.968    |
 | Etotal =397.302    grad(E)=53.275     E(BOND)=102.364    E(ANGL)=150.342    |
 | E(IMPR)=34.646     E(VDW )=24.937     E(CDIH)=20.495     E(NOE )=64.518     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=590.767         E(kin)=223.702       temperature=278.989    |
 | Etotal =367.065    grad(E)=50.735     E(BOND)=83.222     E(ANGL)=153.986    |
 | E(IMPR)=38.486     E(VDW )=12.454     E(CDIH)=13.671     E(NOE )=65.244     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.929965     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=591.361         E(kin)=223.702       temperature=278.989    |
 | Etotal =367.659    grad(E)=50.732     E(BOND)=83.222     E(ANGL)=153.986    |
 | E(IMPR)=38.486     E(VDW )=13.048     E(CDIH)=13.671     E(NOE )=65.244     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=503.105         E(kin)=192.356       temperature=239.895    |
 | Etotal =310.749    grad(E)=45.265     E(BOND)=83.501     E(ANGL)=108.802    |
 | E(IMPR)=26.627     E(VDW )=21.778     E(CDIH)=17.830     E(NOE )=52.211     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.959581     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=505.571         E(kin)=192.356       temperature=239.895    |
 | Etotal =313.216    grad(E)=45.243     E(BOND)=83.501     E(ANGL)=108.802    |
 | E(IMPR)=26.627     E(VDW )=24.244     E(CDIH)=17.830     E(NOE )=52.211     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=432.849         E(kin)=158.177       temperature=197.269    |
 | Etotal =274.673    grad(E)=43.309     E(BOND)=63.986     E(ANGL)=95.315     |
 | E(IMPR)=24.935     E(VDW )=11.318     E(CDIH)=13.229     E(NOE )=65.890     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986346     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=431.486         E(kin)=158.177       temperature=197.269    |
 | Etotal =273.310    grad(E)=43.327     E(BOND)=63.986     E(ANGL)=95.315     |
 | E(IMPR)=24.935     E(VDW )=9.954      E(CDIH)=13.229     E(NOE )=65.890     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=343.921         E(kin)=117.588       temperature=146.649    |
 | Etotal =226.334    grad(E)=38.556     E(BOND)=41.676     E(ANGL)=78.457     |
 | E(IMPR)=19.004     E(VDW )=8.650      E(CDIH)=12.120     E(NOE )=66.426     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977658     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=342.926         E(kin)=117.588       temperature=146.649    |
 | Etotal =225.339    grad(E)=38.544     E(BOND)=41.676     E(ANGL)=78.457     |
 | E(IMPR)=19.004     E(VDW )=7.655      E(CDIH)=12.120     E(NOE )=66.426     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=258.850         E(kin)=81.026        temperature=101.051    |
 | Etotal =177.824    grad(E)=30.056     E(BOND)=31.847     E(ANGL)=54.647     |
 | E(IMPR)=13.282     E(VDW )=3.798      E(CDIH)=8.215      E(NOE )=66.035     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01051     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =130.977    grad(E)=3.243      E(BOND)=5.027      E(ANGL)=22.519     |
 | E(IMPR)=4.040      E(VDW )=26.109     E(CDIH)=8.774      E(NOE )=64.509     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.186    grad(E)=2.069      E(BOND)=4.422      E(ANGL)=21.610     |
 | E(IMPR)=3.332      E(VDW )=22.985     E(CDIH)=8.708      E(NOE )=64.128     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =122.403    grad(E)=1.554      E(BOND)=4.064      E(ANGL)=21.151     |
 | E(IMPR)=3.120      E(VDW )=20.923     E(CDIH)=8.390      E(NOE )=64.754     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.302    grad(E)=1.345      E(BOND)=4.533      E(ANGL)=21.285     |
 | E(IMPR)=3.060      E(VDW )=19.101     E(CDIH)=8.927      E(NOE )=63.396     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.840    grad(E)=1.306      E(BOND)=4.555      E(ANGL)=20.677     |
 | E(IMPR)=3.290      E(VDW )=18.898     E(CDIH)=9.734      E(NOE )=61.686     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.488    grad(E)=1.460      E(BOND)=4.205      E(ANGL)=20.000     |
 | E(IMPR)=3.350      E(VDW )=18.107     E(CDIH)=10.025     E(NOE )=61.800     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.601    grad(E)=0.997      E(BOND)=3.829      E(ANGL)=19.690     |
 | E(IMPR)=3.145      E(VDW )=17.458     E(CDIH)=9.721      E(NOE )=62.758     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.941    grad(E)=1.011      E(BOND)=3.749      E(ANGL)=19.132     |
 | E(IMPR)=3.087      E(VDW )=17.453     E(CDIH)=9.950      E(NOE )=62.571     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.403    grad(E)=0.692      E(BOND)=3.817      E(ANGL)=18.755     |
 | E(IMPR)=3.009      E(VDW )=17.470     E(CDIH)=10.214     E(NOE )=62.137     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.906    grad(E)=0.667      E(BOND)=4.021      E(ANGL)=18.658     |
 | E(IMPR)=3.076      E(VDW )=17.356     E(CDIH)=10.272     E(NOE )=61.521     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.496    grad(E)=0.632      E(BOND)=4.014      E(ANGL)=18.544     |
 | E(IMPR)=3.081      E(VDW )=16.932     E(CDIH)=10.523     E(NOE )=61.402     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.062    grad(E)=0.899      E(BOND)=3.991      E(ANGL)=18.514     |
 | E(IMPR)=3.200      E(VDW )=16.677     E(CDIH)=10.780     E(NOE )=60.900     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.439    grad(E)=0.778      E(BOND)=3.815      E(ANGL)=18.273     |
 | E(IMPR)=3.021      E(VDW )=16.474     E(CDIH)=10.948     E(NOE )=60.907     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.129    grad(E)=0.463      E(BOND)=3.840      E(ANGL)=18.328     |
 | E(IMPR)=3.110      E(VDW )=16.543     E(CDIH)=10.899     E(NOE )=60.409     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.870    grad(E)=0.542      E(BOND)=3.949      E(ANGL)=18.299     |
 | E(IMPR)=3.153      E(VDW )=16.461     E(CDIH)=10.759     E(NOE )=60.248     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.606    grad(E)=0.480      E(BOND)=4.072      E(ANGL)=18.325     |
 | E(IMPR)=3.205      E(VDW )=16.197     E(CDIH)=10.900     E(NOE )=59.906     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.392    grad(E)=0.503      E(BOND)=4.071      E(ANGL)=18.243     |
 | E(IMPR)=3.150      E(VDW )=16.110     E(CDIH)=11.030     E(NOE )=59.788     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.214    grad(E)=0.385      E(BOND)=3.953      E(ANGL)=18.106     |
 | E(IMPR)=3.112      E(VDW )=16.099     E(CDIH)=10.944     E(NOE )=59.999     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.087    grad(E)=0.415      E(BOND)=3.774      E(ANGL)=18.078     |
 | E(IMPR)=3.085      E(VDW )=16.077     E(CDIH)=10.761     E(NOE )=60.312     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.937    grad(E)=0.335      E(BOND)=3.739      E(ANGL)=18.068     |
 | E(IMPR)=3.038      E(VDW )=16.125     E(CDIH)=10.634     E(NOE )=60.333     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.810    grad(E)=0.374      E(BOND)=3.815      E(ANGL)=18.079     |
 | E(IMPR)=3.060      E(VDW )=16.217     E(CDIH)=10.691     E(NOE )=59.948     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.692    grad(E)=0.477      E(BOND)=3.831      E(ANGL)=18.130     |
 | E(IMPR)=3.066      E(VDW )=16.265     E(CDIH)=10.782     E(NOE )=59.618     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.592    grad(E)=0.326      E(BOND)=3.825      E(ANGL)=18.120     |
 | E(IMPR)=3.067      E(VDW )=16.525     E(CDIH)=10.862     E(NOE )=59.193     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.514    grad(E)=0.280      E(BOND)=3.803      E(ANGL)=18.197     |
 | E(IMPR)=3.053      E(VDW )=16.521     E(CDIH)=10.924     E(NOE )=59.016     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.446    grad(E)=0.313      E(BOND)=3.767      E(ANGL)=18.235     |
 | E(IMPR)=3.076      E(VDW )=16.488     E(CDIH)=11.052     E(NOE )=58.828     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.365    grad(E)=0.284      E(BOND)=3.729      E(ANGL)=18.112     |
 | E(IMPR)=3.070      E(VDW )=16.696     E(CDIH)=11.137     E(NOE )=58.621     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.285    grad(E)=0.322      E(BOND)=3.704      E(ANGL)=18.001     |
 | E(IMPR)=3.112      E(VDW )=16.858     E(CDIH)=11.234     E(NOE )=58.376     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.221    grad(E)=0.213      E(BOND)=3.662      E(ANGL)=17.982     |
 | E(IMPR)=3.094      E(VDW )=17.025     E(CDIH)=11.276     E(NOE )=58.182     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.149    grad(E)=0.257      E(BOND)=3.732      E(ANGL)=17.964     |
 | E(IMPR)=3.097      E(VDW )=17.047     E(CDIH)=11.343     E(NOE )=57.967     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.081    grad(E)=0.305      E(BOND)=3.704      E(ANGL)=18.065     |
 | E(IMPR)=3.105      E(VDW )=17.058     E(CDIH)=11.388     E(NOE )=57.761     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.031    grad(E)=0.237      E(BOND)=3.753      E(ANGL)=18.181     |
 | E(IMPR)=3.125      E(VDW )=16.964     E(CDIH)=11.427     E(NOE )=57.581     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.953    grad(E)=0.183      E(BOND)=3.755      E(ANGL)=18.083     |
 | E(IMPR)=3.155      E(VDW )=16.947     E(CDIH)=11.543     E(NOE )=57.468     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.887    grad(E)=0.223      E(BOND)=3.722      E(ANGL)=18.041     |
 | E(IMPR)=3.196      E(VDW )=16.827     E(CDIH)=11.508     E(NOE )=57.592     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.847    grad(E)=0.223      E(BOND)=3.692      E(ANGL)=17.971     |
 | E(IMPR)=3.134      E(VDW )=16.810     E(CDIH)=11.370     E(NOE )=57.868     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.816    grad(E)=0.221      E(BOND)=3.685      E(ANGL)=18.031     |
 | E(IMPR)=3.135      E(VDW )=16.796     E(CDIH)=11.271     E(NOE )=57.898     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.785    grad(E)=0.151      E(BOND)=3.698      E(ANGL)=17.971     |
 | E(IMPR)=3.133      E(VDW )=16.874     E(CDIH)=11.215     E(NOE )=57.893     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.756    grad(E)=0.187      E(BOND)=3.685      E(ANGL)=17.970     |
 | E(IMPR)=3.147      E(VDW )=16.867     E(CDIH)=11.175     E(NOE )=57.912     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.727    grad(E)=0.159      E(BOND)=3.693      E(ANGL)=17.941     |
 | E(IMPR)=3.144      E(VDW )=16.806     E(CDIH)=11.195     E(NOE )=57.947     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.692    grad(E)=0.215      E(BOND)=3.694      E(ANGL)=17.897     |
 | E(IMPR)=3.147      E(VDW )=16.795     E(CDIH)=11.251     E(NOE )=57.909     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.653    grad(E)=0.233      E(BOND)=3.669      E(ANGL)=17.867     |
 | E(IMPR)=3.152      E(VDW )=16.835     E(CDIH)=11.272     E(NOE )=57.857     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.091 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.091  E(NOE)=  42.064

 NOEPRI: RMS diff. =   0.084,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.084,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.843046E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.155  Energy=    0.011 C=    1.000 Equil=  -70.065 Delta=   -5.910
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.046  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.716
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.777
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.77654     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.367294E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.486
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.486326     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.380
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.380431     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_12.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_12.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.142812919E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.09011     -0.08047     -0.13313
         ang. mom. [amu A/ps]  : -13547.62388 -58740.02167 -40498.92939
         kin. ener. [Kcal/mol] :      1.03891
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1606.050        E(kin)=826.522       temperature=1030.792   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2011.841        E(kin)=836.556       temperature=1043.307   |
 | Etotal =1175.285   grad(E)=62.654     E(BOND)=245.309    E(ANGL)=398.380    |
 | E(IMPR)=80.647     E(VDW )=10.970     E(CDIH)=148.107    E(NOE )=291.873    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1873.636        E(kin)=855.629       temperature=1067.093   |
 | Etotal =1018.007   grad(E)=60.092     E(BOND)=220.302    E(ANGL)=342.040    |
 | E(IMPR)=77.906     E(VDW )=12.273     E(CDIH)=109.309    E(NOE )=256.176    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1804.164        E(kin)=790.830       temperature=986.280    |
 | Etotal =1013.334   grad(E)=59.888     E(BOND)=235.778    E(ANGL)=353.454    |
 | E(IMPR)=84.076     E(VDW )=14.308     E(CDIH)=96.211     E(NOE )=229.506    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1805.472        E(kin)=802.648       temperature=1001.019   |
 | Etotal =1002.823   grad(E)=59.245     E(BOND)=222.355    E(ANGL)=376.822    |
 | E(IMPR)=85.481     E(VDW )=17.947     E(CDIH)=86.196     E(NOE )=214.023    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1818.003        E(kin)=807.034       temperature=1006.488   |
 | Etotal =1010.969   grad(E)=60.444     E(BOND)=232.615    E(ANGL)=382.938    |
 | E(IMPR)=91.371     E(VDW )=17.161     E(CDIH)=96.528     E(NOE )=190.356    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1719.072        E(kin)=822.447       temperature=1025.710   |
 | Etotal =896.625    grad(E)=55.597     E(BOND)=186.451    E(ANGL)=362.036    |
 | E(IMPR)=61.885     E(VDW )=20.561     E(CDIH)=121.645    E(NOE )=144.047    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1728.577        E(kin)=855.067       temperature=1066.392   |
 | Etotal =873.510    grad(E)=53.588     E(BOND)=180.179    E(ANGL)=340.882    |
 | E(IMPR)=72.024     E(VDW )=16.006     E(CDIH)=120.554    E(NOE )=143.866    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1688.425        E(kin)=804.425       temperature=1003.235   |
 | Etotal =883.999    grad(E)=56.657     E(BOND)=205.616    E(ANGL)=340.471    |
 | E(IMPR)=67.399     E(VDW )=16.261     E(CDIH)=96.270     E(NOE )=157.983    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1718.643        E(kin)=840.918       temperature=1048.746   |
 | Etotal =877.726    grad(E)=54.791     E(BOND)=192.890    E(ANGL)=373.446    |
 | E(IMPR)=81.745     E(VDW )=18.823     E(CDIH)=90.364     E(NOE )=120.457    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1711.496        E(kin)=815.518       temperature=1017.069   |
 | Etotal =895.979    grad(E)=57.736     E(BOND)=196.640    E(ANGL)=359.479    |
 | E(IMPR)=77.370     E(VDW )=18.354     E(CDIH)=90.763     E(NOE )=153.372    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1754.697        E(kin)=830.488       temperature=1035.739   |
 | Etotal =924.209    grad(E)=58.821     E(BOND)=216.391    E(ANGL)=340.960    |
 | E(IMPR)=91.531     E(VDW )=16.857     E(CDIH)=106.633    E(NOE )=151.838    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1716.768        E(kin)=785.278       temperature=979.356    |
 | Etotal =931.489    grad(E)=57.957     E(BOND)=196.225    E(ANGL)=375.766    |
 | E(IMPR)=79.025     E(VDW )=16.111     E(CDIH)=104.491    E(NOE )=159.870    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1738.605        E(kin)=767.507       temperature=957.192    |
 | Etotal =971.098    grad(E)=59.201     E(BOND)=223.746    E(ANGL)=429.086    |
 | E(IMPR)=88.004     E(VDW )=15.835     E(CDIH)=87.176     E(NOE )=127.251    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1743.045        E(kin)=804.276       temperature=1003.049   |
 | Etotal =938.769    grad(E)=60.246     E(BOND)=224.683    E(ANGL)=387.187    |
 | E(IMPR)=83.366     E(VDW )=14.574     E(CDIH)=93.175     E(NOE )=135.784    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1704.027        E(kin)=791.083       temperature=986.595    |
 | Etotal =912.944    grad(E)=59.071     E(BOND)=217.922    E(ANGL)=358.763    |
 | E(IMPR)=65.728     E(VDW )=14.513     E(CDIH)=112.427    E(NOE )=143.591    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1692.897        E(kin)=810.592       temperature=1010.925   |
 | Etotal =882.306    grad(E)=56.673     E(BOND)=204.280    E(ANGL)=339.429    |
 | E(IMPR)=77.806     E(VDW )=17.406     E(CDIH)=115.015    E(NOE )=128.369    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1721.483        E(kin)=822.137       temperature=1025.324   |
 | Etotal =899.346    grad(E)=58.475     E(BOND)=231.132    E(ANGL)=358.830    |
 | E(IMPR)=61.131     E(VDW )=18.454     E(CDIH)=97.824     E(NOE )=131.975    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1655.931        E(kin)=834.263       temperature=1040.447   |
 | Etotal =821.668    grad(E)=55.835     E(BOND)=219.594    E(ANGL)=316.296    |
 | E(IMPR)=85.242     E(VDW )=18.112     E(CDIH)=72.678     E(NOE )=109.746    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1616.608        E(kin)=790.973       temperature=986.457    |
 | Etotal =825.635    grad(E)=55.825     E(BOND)=197.805    E(ANGL)=357.118    |
 | E(IMPR)=97.159     E(VDW )=16.158     E(CDIH)=83.067     E(NOE )=74.328     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1595.598        E(kin)=807.189       temperature=1006.682   |
 | Etotal =788.409    grad(E)=55.616     E(BOND)=214.384    E(ANGL)=346.884    |
 | E(IMPR)=72.174     E(VDW )=17.108     E(CDIH)=82.775     E(NOE )=55.083     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1609.262        E(kin)=810.245       temperature=1010.493   |
 | Etotal =799.017    grad(E)=57.150     E(BOND)=216.209    E(ANGL)=362.326    |
 | E(IMPR)=69.994     E(VDW )=20.987     E(CDIH)=83.031     E(NOE )=46.470     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1596.266        E(kin)=799.459       temperature=997.041    |
 | Etotal =796.806    grad(E)=57.335     E(BOND)=219.226    E(ANGL)=344.821    |
 | E(IMPR)=79.347     E(VDW )=24.903     E(CDIH)=85.027     E(NOE )=43.481     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1595.895        E(kin)=839.609       temperature=1047.114   |
 | Etotal =756.286    grad(E)=55.539     E(BOND)=201.846    E(ANGL)=322.292    |
 | E(IMPR)=66.459     E(VDW )=24.083     E(CDIH)=95.873     E(NOE )=45.733     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1571.653        E(kin)=804.802       temperature=1003.704   |
 | Etotal =766.851    grad(E)=56.034     E(BOND)=201.370    E(ANGL)=327.763    |
 | E(IMPR)=74.568     E(VDW )=24.281     E(CDIH)=87.853     E(NOE )=51.017     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1623.784        E(kin)=789.242       temperature=984.300    |
 | Etotal =834.542    grad(E)=59.099     E(BOND)=221.516    E(ANGL)=357.501    |
 | E(IMPR)=98.530     E(VDW )=24.067     E(CDIH)=75.046     E(NOE )=57.882     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1631.834        E(kin)=779.975       temperature=972.742    |
 | Etotal =851.859    grad(E)=58.933     E(BOND)=247.786    E(ANGL)=364.717    |
 | E(IMPR)=103.059    E(VDW )=24.590     E(CDIH)=66.117     E(NOE )=45.590     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1592.014        E(kin)=799.742       temperature=997.394    |
 | Etotal =792.272    grad(E)=59.269     E(BOND)=199.361    E(ANGL)=357.656    |
 | E(IMPR)=75.351     E(VDW )=22.874     E(CDIH)=69.252     E(NOE )=67.778     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1609.205        E(kin)=813.202       temperature=1014.180   |
 | Etotal =796.004    grad(E)=56.986     E(BOND)=225.480    E(ANGL)=312.899    |
 | E(IMPR)=77.168     E(VDW )=23.697     E(CDIH)=72.352     E(NOE )=84.407     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1600.042        E(kin)=799.028       temperature=996.503    |
 | Etotal =801.014    grad(E)=57.623     E(BOND)=175.302    E(ANGL)=374.471    |
 | E(IMPR)=79.432     E(VDW )=23.137     E(CDIH)=68.009     E(NOE )=80.664     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1592.725        E(kin)=785.894       temperature=980.123    |
 | Etotal =806.831    grad(E)=57.938     E(BOND)=208.508    E(ANGL)=338.917    |
 | E(IMPR)=76.263     E(VDW )=23.559     E(CDIH)=78.431     E(NOE )=81.153     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1586.156        E(kin)=841.684       temperature=1049.702   |
 | Etotal =744.472    grad(E)=55.096     E(BOND)=208.921    E(ANGL)=296.700    |
 | E(IMPR)=60.755     E(VDW )=20.537     E(CDIH)=93.335     E(NOE )=64.225     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1576.559        E(kin)=795.664       temperature=992.308    |
 | Etotal =780.895    grad(E)=57.507     E(BOND)=221.740    E(ANGL)=323.805    |
 | E(IMPR)=62.290     E(VDW )=18.530     E(CDIH)=108.198    E(NOE )=46.333     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1607.897        E(kin)=798.748       temperature=996.155    |
 | Etotal =809.149    grad(E)=55.493     E(BOND)=180.674    E(ANGL)=381.797    |
 | E(IMPR)=89.111     E(VDW )=18.447     E(CDIH)=100.842    E(NOE )=38.278     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1598.684        E(kin)=802.407       temperature=1000.718   |
 | Etotal =796.277    grad(E)=56.759     E(BOND)=176.499    E(ANGL)=379.815    |
 | E(IMPR)=91.809     E(VDW )=18.333     E(CDIH)=95.428     E(NOE )=34.393     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1554.418        E(kin)=804.476       temperature=1003.298   |
 | Etotal =749.942    grad(E)=55.790     E(BOND)=209.704    E(ANGL)=318.172    |
 | E(IMPR)=74.256     E(VDW )=17.682     E(CDIH)=74.714     E(NOE )=55.413     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1565.941        E(kin)=766.985       temperature=956.542    |
 | Etotal =798.956    grad(E)=55.561     E(BOND)=218.821    E(ANGL)=364.679    |
 | E(IMPR)=102.699    E(VDW )=18.617     E(CDIH)=62.129     E(NOE )=32.011     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1574.530        E(kin)=813.023       temperature=1013.958   |
 | Etotal =761.507    grad(E)=53.485     E(BOND)=196.142    E(ANGL)=366.034    |
 | E(IMPR)=73.970     E(VDW )=21.254     E(CDIH)=73.471     E(NOE )=30.636     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1549.587        E(kin)=846.067       temperature=1055.168   |
 | Etotal =703.520    grad(E)=53.049     E(BOND)=169.541    E(ANGL)=334.290    |
 | E(IMPR)=74.773     E(VDW )=23.807     E(CDIH)=82.117     E(NOE )=18.993     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1565.910        E(kin)=794.978       temperature=991.452    |
 | Etotal =770.933    grad(E)=57.136     E(BOND)=209.675    E(ANGL)=360.796    |
 | E(IMPR)=72.889     E(VDW )=27.848     E(CDIH)=73.654     E(NOE )=26.070     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1601.047        E(kin)=798.632       temperature=996.010    |
 | Etotal =802.415    grad(E)=58.408     E(BOND)=241.671    E(ANGL)=357.029    |
 | E(IMPR)=72.208     E(VDW )=29.910     E(CDIH)=76.830     E(NOE )=24.767     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1631.504        E(kin)=775.397       temperature=967.032    |
 | Etotal =856.107    grad(E)=60.130     E(BOND)=206.848    E(ANGL)=401.309    |
 | E(IMPR)=99.652     E(VDW )=31.857     E(CDIH)=69.519     E(NOE )=46.921     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1610.381        E(kin)=784.113       temperature=977.902    |
 | Etotal =826.268    grad(E)=58.995     E(BOND)=225.342    E(ANGL)=352.279    |
 | E(IMPR)=91.367     E(VDW )=36.423     E(CDIH)=89.354     E(NOE )=31.503     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1642.278        E(kin)=855.978       temperature=1067.529   |
 | Etotal =786.300    grad(E)=57.519     E(BOND)=208.480    E(ANGL)=355.199    |
 | E(IMPR)=72.564     E(VDW )=37.743     E(CDIH)=97.528     E(NOE )=14.787     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1605.215        E(kin)=830.261       temperature=1035.455   |
 | Etotal =774.955    grad(E)=56.747     E(BOND)=241.734    E(ANGL)=312.881    |
 | E(IMPR)=83.774     E(VDW )=37.860     E(CDIH)=83.227     E(NOE )=15.478     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1595.810        E(kin)=831.859       temperature=1037.448   |
 | Etotal =763.951    grad(E)=57.524     E(BOND)=233.296    E(ANGL)=331.988    |
 | E(IMPR)=81.940     E(VDW )=37.551     E(CDIH)=61.583     E(NOE )=17.593     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1579.603        E(kin)=819.078       temperature=1021.508   |
 | Etotal =760.526    grad(E)=58.910     E(BOND)=207.083    E(ANGL)=364.006    |
 | E(IMPR)=63.059     E(VDW )=36.657     E(CDIH)=65.396     E(NOE )=24.325     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1564.411        E(kin)=800.812       temperature=998.728    |
 | Etotal =763.599    grad(E)=56.834     E(BOND)=222.777    E(ANGL)=330.820    |
 | E(IMPR)=86.199     E(VDW )=35.041     E(CDIH)=67.752     E(NOE )=21.009     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1580.115        E(kin)=778.236       temperature=970.573    |
 | Etotal =801.879    grad(E)=60.471     E(BOND)=245.106    E(ANGL)=350.037    |
 | E(IMPR)=72.061     E(VDW )=38.969     E(CDIH)=81.915     E(NOE )=13.790     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1594.994        E(kin)=828.735       temperature=1033.553   |
 | Etotal =766.259    grad(E)=58.012     E(BOND)=210.691    E(ANGL)=342.530    |
 | E(IMPR)=90.048     E(VDW )=39.710     E(CDIH)=62.005     E(NOE )=21.275     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1590.364        E(kin)=754.606       temperature=941.103    |
 | Etotal =835.759    grad(E)=59.534     E(BOND)=222.947    E(ANGL)=408.578    |
 | E(IMPR)=81.395     E(VDW )=37.002     E(CDIH)=63.363     E(NOE )=22.473     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1602.944        E(kin)=828.754       temperature=1033.576   |
 | Etotal =774.191    grad(E)=58.937     E(BOND)=230.015    E(ANGL)=333.230    |
 | E(IMPR)=106.265    E(VDW )=38.745     E(CDIH)=51.965     E(NOE )=13.971     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1592.759        E(kin)=792.636       temperature=988.532    |
 | Etotal =800.122    grad(E)=59.281     E(BOND)=189.212    E(ANGL)=391.969    |
 | E(IMPR)=76.304     E(VDW )=40.052     E(CDIH)=66.610     E(NOE )=35.975     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1599.893        E(kin)=779.627       temperature=972.308    |
 | Etotal =820.266    grad(E)=58.768     E(BOND)=242.246    E(ANGL)=363.659    |
 | E(IMPR)=88.525     E(VDW )=40.436     E(CDIH)=67.176     E(NOE )=18.223     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1603.055        E(kin)=781.027       temperature=974.054    |
 | Etotal =822.027    grad(E)=59.976     E(BOND)=212.133    E(ANGL)=402.056    |
 | E(IMPR)=74.650     E(VDW )=44.458     E(CDIH)=58.502     E(NOE )=30.229     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1568.228        E(kin)=803.205       temperature=1001.713   |
 | Etotal =765.023    grad(E)=57.827     E(BOND)=224.655    E(ANGL)=330.743    |
 | E(IMPR)=85.678     E(VDW )=46.199     E(CDIH)=48.100     E(NOE )=29.648     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1554.755        E(kin)=796.763       temperature=993.678    |
 | Etotal =757.992    grad(E)=59.703     E(BOND)=205.323    E(ANGL)=353.013    |
 | E(IMPR)=83.058     E(VDW )=45.188     E(CDIH)=48.136     E(NOE )=23.274     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1573.820        E(kin)=794.594       temperature=990.973    |
 | Etotal =779.226    grad(E)=60.798     E(BOND)=245.527    E(ANGL)=363.951    |
 | E(IMPR)=65.724     E(VDW )=37.675     E(CDIH)=48.244     E(NOE )=18.105     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1554.995        E(kin)=767.286       temperature=956.916    |
 | Etotal =787.710    grad(E)=59.329     E(BOND)=215.951    E(ANGL)=380.632    |
 | E(IMPR)=79.709     E(VDW )=30.862     E(CDIH)=70.315     E(NOE )=10.241     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1559.417        E(kin)=820.121       temperature=1022.810   |
 | Etotal =739.296    grad(E)=58.425     E(BOND)=207.306    E(ANGL)=331.404    |
 | E(IMPR)=84.552     E(VDW )=24.082     E(CDIH)=70.498     E(NOE )=21.454     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1516.352        E(kin)=842.449       temperature=1050.655   |
 | Etotal =673.903    grad(E)=56.979     E(BOND)=190.070    E(ANGL)=323.782    |
 | E(IMPR)=67.394     E(VDW )=21.334     E(CDIH)=50.135     E(NOE )=21.188     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1494.950        E(kin)=795.547       temperature=992.162    |
 | Etotal =699.403    grad(E)=59.939     E(BOND)=208.023    E(ANGL)=329.012    |
 | E(IMPR)=70.886     E(VDW )=24.867     E(CDIH)=43.576     E(NOE )=23.038     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1529.956        E(kin)=799.134       temperature=996.636    |
 | Etotal =730.822    grad(E)=58.232     E(BOND)=218.028    E(ANGL)=354.422    |
 | E(IMPR)=65.764     E(VDW )=27.119     E(CDIH)=44.858     E(NOE )=20.631     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1535.993        E(kin)=774.527       temperature=965.947    |
 | Etotal =761.466    grad(E)=60.977     E(BOND)=228.609    E(ANGL)=348.585    |
 | E(IMPR)=86.798     E(VDW )=30.138     E(CDIH)=45.754     E(NOE )=21.582     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1539.428        E(kin)=777.915       temperature=970.173    |
 | Etotal =761.513    grad(E)=59.377     E(BOND)=235.838    E(ANGL)=350.928    |
 | E(IMPR)=76.081     E(VDW )=31.293     E(CDIH)=46.712     E(NOE )=20.662     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1568.568        E(kin)=827.021       temperature=1031.414   |
 | Etotal =741.547    grad(E)=59.548     E(BOND)=213.725    E(ANGL)=340.324    |
 | E(IMPR)=78.849     E(VDW )=29.469     E(CDIH)=52.183     E(NOE )=26.997     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1528.540        E(kin)=802.513       temperature=1000.850   |
 | Etotal =726.027    grad(E)=60.289     E(BOND)=239.863    E(ANGL)=330.726    |
 | E(IMPR)=59.330     E(VDW )=27.194     E(CDIH)=53.453     E(NOE )=15.460     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1520.607        E(kin)=804.932       temperature=1003.866   |
 | Etotal =715.675    grad(E)=60.190     E(BOND)=213.142    E(ANGL)=332.603    |
 | E(IMPR)=80.988     E(VDW )=26.519     E(CDIH)=49.563     E(NOE )=12.860     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1540.279        E(kin)=803.225       temperature=1001.738   |
 | Etotal =737.054    grad(E)=58.676     E(BOND)=210.575    E(ANGL)=322.655    |
 | E(IMPR)=94.651     E(VDW )=26.605     E(CDIH)=64.066     E(NOE )=18.502     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1558.299        E(kin)=808.246       temperature=1008.000   |
 | Etotal =750.053    grad(E)=58.627     E(BOND)=196.521    E(ANGL)=355.455    |
 | E(IMPR)=90.572     E(VDW )=27.876     E(CDIH)=56.585     E(NOE )=23.044     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1534.980        E(kin)=824.110       temperature=1027.784   |
 | Etotal =710.871    grad(E)=59.285     E(BOND)=226.955    E(ANGL)=316.757    |
 | E(IMPR)=74.436     E(VDW )=30.520     E(CDIH)=38.081     E(NOE )=24.122     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1526.007        E(kin)=777.580       temperature=969.755    |
 | Etotal =748.427    grad(E)=61.448     E(BOND)=230.164    E(ANGL)=337.599    |
 | E(IMPR)=78.050     E(VDW )=31.882     E(CDIH)=38.209     E(NOE )=32.523     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1531.988        E(kin)=785.583       temperature=979.736    |
 | Etotal =746.405    grad(E)=61.724     E(BOND)=206.397    E(ANGL)=357.775    |
 | E(IMPR)=86.847     E(VDW )=34.980     E(CDIH)=30.815     E(NOE )=29.590     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1515.858        E(kin)=816.986       temperature=1018.900   |
 | Etotal =698.872    grad(E)=58.976     E(BOND)=210.483    E(ANGL)=323.136    |
 | E(IMPR)=59.250     E(VDW )=37.163     E(CDIH)=30.245     E(NOE )=38.595     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1521.304        E(kin)=772.131       temperature=962.959    |
 | Etotal =749.173    grad(E)=58.970     E(BOND)=225.883    E(ANGL)=347.910    |
 | E(IMPR)=84.295     E(VDW )=36.835     E(CDIH)=25.566     E(NOE )=28.685     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1596.405        E(kin)=809.096       temperature=1009.060   |
 | Etotal =787.308    grad(E)=62.203     E(BOND)=212.771    E(ANGL)=395.627    |
 | E(IMPR)=83.303     E(VDW )=38.033     E(CDIH)=34.360     E(NOE )=23.214     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1648.982        E(kin)=833.352       temperature=1039.311   |
 | Etotal =815.630    grad(E)=59.281     E(BOND)=200.018    E(ANGL)=400.768    |
 | E(IMPR)=107.354    E(VDW )=38.334     E(CDIH)=38.577     E(NOE )=30.579     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1624.168        E(kin)=781.210       temperature=974.281    |
 | Etotal =842.959    grad(E)=64.403     E(BOND)=232.018    E(ANGL)=385.721    |
 | E(IMPR)=108.411    E(VDW )=35.752     E(CDIH)=44.194     E(NOE )=36.863     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1603.451        E(kin)=816.987       temperature=1018.902   |
 | Etotal =786.463    grad(E)=61.570     E(BOND)=229.063    E(ANGL)=370.062    |
 | E(IMPR)=78.025     E(VDW )=31.762     E(CDIH)=41.638     E(NOE )=35.913     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1577.008        E(kin)=789.421       temperature=984.522    |
 | Etotal =787.587    grad(E)=61.510     E(BOND)=243.683    E(ANGL)=361.095    |
 | E(IMPR)=79.871     E(VDW )=29.583     E(CDIH)=47.356     E(NOE )=26.000     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1590.810        E(kin)=871.229       temperature=1086.548   |
 | Etotal =719.581    grad(E)=60.271     E(BOND)=218.231    E(ANGL)=298.457    |
 | E(IMPR)=83.353     E(VDW )=26.974     E(CDIH)=65.564     E(NOE )=27.003     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1620.007        E(kin)=782.256       temperature=975.587    |
 | Etotal =837.751    grad(E)=66.924     E(BOND)=262.970    E(ANGL)=389.136    |
 | E(IMPR)=77.240     E(VDW )=25.995     E(CDIH)=64.230     E(NOE )=18.180     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1591.366        E(kin)=816.066       temperature=1017.753   |
 | Etotal =775.300    grad(E)=62.876     E(BOND)=225.529    E(ANGL)=366.334    |
 | E(IMPR)=87.912     E(VDW )=25.762     E(CDIH)=43.663     E(NOE )=26.101     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1591.416        E(kin)=787.787       temperature=982.484    |
 | Etotal =803.629    grad(E)=66.615     E(BOND)=274.435    E(ANGL)=356.826    |
 | E(IMPR)=92.767     E(VDW )=25.335     E(CDIH)=33.157     E(NOE )=21.109     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1569.051        E(kin)=784.462       temperature=978.338    |
 | Etotal =784.589    grad(E)=62.683     E(BOND)=241.483    E(ANGL)=393.560    |
 | E(IMPR)=65.316     E(VDW )=23.276     E(CDIH)=45.711     E(NOE )=15.243     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1589.433        E(kin)=792.932       temperature=988.901    |
 | Etotal =796.500    grad(E)=62.813     E(BOND)=239.529    E(ANGL)=374.561    |
 | E(IMPR)=79.978     E(VDW )=21.773     E(CDIH)=58.851     E(NOE )=21.810     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1561.443        E(kin)=832.725       temperature=1038.529   |
 | Etotal =728.718    grad(E)=65.256     E(BOND)=255.138    E(ANGL)=332.478    |
 | E(IMPR)=51.500     E(VDW )=20.918     E(CDIH)=50.135     E(NOE )=18.549     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1567.769        E(kin)=730.425       temperature=910.946    |
 | Etotal =837.344    grad(E)=66.200     E(BOND)=262.835    E(ANGL)=388.310    |
 | E(IMPR)=97.801     E(VDW )=21.283     E(CDIH)=45.851     E(NOE )=21.263     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1576.189        E(kin)=821.040       temperature=1023.956   |
 | Etotal =755.149    grad(E)=61.268     E(BOND)=232.465    E(ANGL)=353.723    |
 | E(IMPR)=77.129     E(VDW )=22.378     E(CDIH)=40.879     E(NOE )=28.574     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1594.287        E(kin)=769.234       temperature=959.346    |
 | Etotal =825.053    grad(E)=65.937     E(BOND)=272.264    E(ANGL)=372.155    |
 | E(IMPR)=86.630     E(VDW )=23.535     E(CDIH)=49.016     E(NOE )=21.453     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1560.876        E(kin)=832.227       temperature=1037.908   |
 | Etotal =728.649    grad(E)=59.925     E(BOND)=212.447    E(ANGL)=360.029    |
 | E(IMPR)=65.916     E(VDW )=22.743     E(CDIH)=53.577     E(NOE )=13.937     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1576.286        E(kin)=777.780       temperature=970.004    |
 | Etotal =798.506    grad(E)=62.507     E(BOND)=265.241    E(ANGL)=361.737    |
 | E(IMPR)=79.018     E(VDW )=22.924     E(CDIH)=52.169     E(NOE )=17.417     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1574.599        E(kin)=798.716       temperature=996.115    |
 | Etotal =775.883    grad(E)=64.605     E(BOND)=236.651    E(ANGL)=370.222    |
 | E(IMPR)=82.472     E(VDW )=23.761     E(CDIH)=51.598     E(NOE )=11.178     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1572.638        E(kin)=768.509       temperature=958.442    |
 | Etotal =804.129    grad(E)=63.253     E(BOND)=228.471    E(ANGL)=395.090    |
 | E(IMPR)=90.244     E(VDW )=27.289     E(CDIH)=45.427     E(NOE )=17.609     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1594.565        E(kin)=805.682       temperature=1004.802   |
 | Etotal =788.883    grad(E)=62.427     E(BOND)=227.577    E(ANGL)=376.751    |
 | E(IMPR)=89.869     E(VDW )=25.263     E(CDIH)=52.397     E(NOE )=17.025     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1583.075        E(kin)=808.097       temperature=1007.814   |
 | Etotal =774.978    grad(E)=63.215     E(BOND)=264.179    E(ANGL)=339.344    |
 | E(IMPR)=80.686     E(VDW )=22.803     E(CDIH)=45.009     E(NOE )=22.957     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1584.861        E(kin)=799.858       temperature=997.539    |
 | Etotal =785.003    grad(E)=63.413     E(BOND)=256.899    E(ANGL)=369.891    |
 | E(IMPR)=80.940     E(VDW )=20.602     E(CDIH)=37.649     E(NOE )=19.021     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1571.549        E(kin)=781.194       temperature=974.262    |
 | Etotal =790.355    grad(E)=62.451     E(BOND)=268.445    E(ANGL)=356.224    |
 | E(IMPR)=97.613     E(VDW )=19.643     E(CDIH)=33.975     E(NOE )=14.454     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1565.463        E(kin)=820.765       temperature=1023.613   |
 | Etotal =744.698    grad(E)=62.600     E(BOND)=219.403    E(ANGL)=355.947    |
 | E(IMPR)=98.343     E(VDW )=18.817     E(CDIH)=28.250     E(NOE )=23.939     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1533.037        E(kin)=785.058       temperature=979.081    |
 | Etotal =747.979    grad(E)=63.370     E(BOND)=245.466    E(ANGL)=379.698    |
 | E(IMPR)=60.395     E(VDW )=17.863     E(CDIH)=25.577     E(NOE )=18.981     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1536.714        E(kin)=835.278       temperature=1041.712   |
 | Etotal =701.436    grad(E)=57.752     E(BOND)=219.975    E(ANGL)=345.288    |
 | E(IMPR)=69.339     E(VDW )=16.960     E(CDIH)=29.608     E(NOE )=20.266     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1560.160        E(kin)=794.295       temperature=990.601    |
 | Etotal =765.865    grad(E)=62.948     E(BOND)=238.519    E(ANGL)=378.294    |
 | E(IMPR)=80.338     E(VDW )=16.294     E(CDIH)=27.734     E(NOE )=24.687     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1557.782        E(kin)=808.407       temperature=1008.201   |
 | Etotal =749.375    grad(E)=62.163     E(BOND)=243.916    E(ANGL)=352.777    |
 | E(IMPR)=90.419     E(VDW )=16.674     E(CDIH)=31.307     E(NOE )=14.282     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1552.227        E(kin)=799.153       temperature=996.660    |
 | Etotal =753.074    grad(E)=63.584     E(BOND)=218.074    E(ANGL)=369.776    |
 | E(IMPR)=79.824     E(VDW )=17.684     E(CDIH)=33.167     E(NOE )=34.549     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1589.837        E(kin)=789.669       temperature=984.832    |
 | Etotal =800.168    grad(E)=65.297     E(BOND)=234.601    E(ANGL)=402.369    |
 | E(IMPR)=91.143     E(VDW )=18.965     E(CDIH)=37.455     E(NOE )=15.635     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1585.077        E(kin)=827.439       temperature=1031.936   |
 | Etotal =757.638    grad(E)=61.176     E(BOND)=225.187    E(ANGL)=376.916    |
 | E(IMPR)=66.648     E(VDW )=20.030     E(CDIH)=48.285     E(NOE )=20.572     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1573.284        E(kin)=855.643       temperature=1067.110   |
 | Etotal =717.641    grad(E)=59.813     E(BOND)=223.349    E(ANGL)=354.887    |
 | E(IMPR)=51.973     E(VDW )=18.435     E(CDIH)=51.626     E(NOE )=17.371     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1567.000        E(kin)=819.996       temperature=1022.654   |
 | Etotal =747.004    grad(E)=61.891     E(BOND)=232.979    E(ANGL)=351.858    |
 | E(IMPR)=78.871     E(VDW )=18.380     E(CDIH)=52.255     E(NOE )=12.660     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1560.355        E(kin)=832.897       temperature=1038.743   |
 | Etotal =727.458    grad(E)=62.018     E(BOND)=240.720    E(ANGL)=317.762    |
 | E(IMPR)=73.666     E(VDW )=17.386     E(CDIH)=55.869     E(NOE )=22.055     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1574.045        E(kin)=813.680       temperature=1014.777   |
 | Etotal =760.364    grad(E)=60.302     E(BOND)=214.788    E(ANGL)=374.406    |
 | E(IMPR)=77.106     E(VDW )=18.720     E(CDIH)=46.834     E(NOE )=28.510     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1570.036        E(kin)=827.621       temperature=1032.163   |
 | Etotal =742.415    grad(E)=62.328     E(BOND)=227.239    E(ANGL)=365.119    |
 | E(IMPR)=63.143     E(VDW )=20.331     E(CDIH)=52.073     E(NOE )=14.510     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1561.703        E(kin)=832.536       temperature=1038.293   |
 | Etotal =729.167    grad(E)=62.304     E(BOND)=230.349    E(ANGL)=325.245    |
 | E(IMPR)=82.416     E(VDW )=20.407     E(CDIH)=51.426     E(NOE )=19.325     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1612.201        E(kin)=821.535       temperature=1024.573   |
 | Etotal =790.666    grad(E)=62.056     E(BOND)=246.405    E(ANGL)=380.243    |
 | E(IMPR)=73.578     E(VDW )=21.073     E(CDIH)=47.993     E(NOE )=21.374     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1605.940        E(kin)=776.818       temperature=968.804    |
 | Etotal =829.122    grad(E)=63.847     E(BOND)=242.454    E(ANGL)=421.536    |
 | E(IMPR)=80.822     E(VDW )=20.905     E(CDIH)=43.735     E(NOE )=19.670     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1582.857        E(kin)=822.043       temperature=1025.207   |
 | Etotal =760.814    grad(E)=60.531     E(BOND)=214.187    E(ANGL)=367.953    |
 | E(IMPR)=91.105     E(VDW )=19.262     E(CDIH)=40.595     E(NOE )=27.712     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1591.752        E(kin)=791.419       temperature=987.014    |
 | Etotal =800.333    grad(E)=62.966     E(BOND)=260.484    E(ANGL)=374.310    |
 | E(IMPR)=89.337     E(VDW )=17.875     E(CDIH)=43.767     E(NOE )=14.560     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1560.059        E(kin)=803.029       temperature=1001.494   |
 | Etotal =757.030    grad(E)=63.299     E(BOND)=247.419    E(ANGL)=342.111    |
 | E(IMPR)=80.215     E(VDW )=15.762     E(CDIH)=42.833     E(NOE )=28.690     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1577.748        E(kin)=822.987       temperature=1026.384   |
 | Etotal =754.760    grad(E)=62.436     E(BOND)=252.504    E(ANGL)=357.381    |
 | E(IMPR)=85.466     E(VDW )=15.626     E(CDIH)=31.480     E(NOE )=12.304     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1593.136        E(kin)=867.400       temperature=1081.773   |
 | Etotal =725.736    grad(E)=61.899     E(BOND)=259.527    E(ANGL)=332.912    |
 | E(IMPR)=68.914     E(VDW )=16.094     E(CDIH)=33.577     E(NOE )=14.713     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1604.584        E(kin)=774.300       temperature=965.664    |
 | Etotal =830.284    grad(E)=64.083     E(BOND)=268.612    E(ANGL)=366.468    |
 | E(IMPR)=93.129     E(VDW )=15.572     E(CDIH)=49.375     E(NOE )=37.127     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1590.095        E(kin)=803.919       temperature=1002.603   |
 | Etotal =786.176    grad(E)=61.800     E(BOND)=220.086    E(ANGL)=385.933    |
 | E(IMPR)=101.938    E(VDW )=16.031     E(CDIH)=39.236     E(NOE )=22.953     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1620.454        E(kin)=787.152       temperature=981.693    |
 | Etotal =833.301    grad(E)=65.180     E(BOND)=261.894    E(ANGL)=388.406    |
 | E(IMPR)=102.146    E(VDW )=17.251     E(CDIH)=32.854     E(NOE )=30.750     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1602.581        E(kin)=798.467       temperature=995.804    |
 | Etotal =804.113    grad(E)=64.695     E(BOND)=250.722    E(ANGL)=359.675    |
 | E(IMPR)=82.931     E(VDW )=21.513     E(CDIH)=40.674     E(NOE )=48.599     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1628.448        E(kin)=807.085       temperature=1006.552   |
 | Etotal =821.363    grad(E)=64.966     E(BOND)=231.145    E(ANGL)=405.573    |
 | E(IMPR)=88.064     E(VDW )=26.371     E(CDIH)=44.903     E(NOE )=25.307     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1624.402        E(kin)=809.763       temperature=1009.891   |
 | Etotal =814.640    grad(E)=65.698     E(BOND)=265.363    E(ANGL)=377.785    |
 | E(IMPR)=81.604     E(VDW )=25.047     E(CDIH)=49.625     E(NOE )=15.215     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1596.634        E(kin)=824.644       temperature=1028.450   |
 | Etotal =771.991    grad(E)=66.139     E(BOND)=258.199    E(ANGL)=353.316    |
 | E(IMPR)=69.828     E(VDW )=26.751     E(CDIH)=43.629     E(NOE )=20.269     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1605.315        E(kin)=787.002       temperature=981.505    |
 | Etotal =818.313    grad(E)=65.432     E(BOND)=273.816    E(ANGL)=364.306    |
 | E(IMPR)=78.370     E(VDW )=30.334     E(CDIH)=47.703     E(NOE )=23.784     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1598.161        E(kin)=804.231       temperature=1002.992   |
 | Etotal =793.930    grad(E)=67.158     E(BOND)=266.033    E(ANGL)=386.813    |
 | E(IMPR)=58.327     E(VDW )=31.815     E(CDIH)=35.628     E(NOE )=15.314     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1615.110        E(kin)=784.489       temperature=978.372    |
 | Etotal =830.621    grad(E)=67.106     E(BOND)=248.351    E(ANGL)=382.897    |
 | E(IMPR)=97.899     E(VDW )=32.852     E(CDIH)=30.678     E(NOE )=37.944     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1628.009        E(kin)=792.809       temperature=988.748    |
 | Etotal =835.199    grad(E)=67.731     E(BOND)=274.950    E(ANGL)=391.802    |
 | E(IMPR)=69.019     E(VDW )=32.251     E(CDIH)=40.502     E(NOE )=26.676     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1639.354        E(kin)=781.932       temperature=975.183    |
 | Etotal =857.422    grad(E)=69.033     E(BOND)=268.028    E(ANGL)=408.164    |
 | E(IMPR)=96.451     E(VDW )=31.551     E(CDIH)=36.248     E(NOE )=16.981     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1649.772        E(kin)=762.760       temperature=951.272    |
 | Etotal =887.012    grad(E)=70.545     E(BOND)=300.154    E(ANGL)=415.918    |
 | E(IMPR)=71.853     E(VDW )=29.864     E(CDIH)=40.426     E(NOE )=28.799     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1633.811        E(kin)=800.048       temperature=997.776    |
 | Etotal =833.763    grad(E)=69.329     E(BOND)=274.289    E(ANGL)=376.103    |
 | E(IMPR)=85.383     E(VDW )=27.778     E(CDIH)=48.983     E(NOE )=21.225     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1624.794        E(kin)=785.497       temperature=979.628    |
 | Etotal =839.298    grad(E)=66.620     E(BOND)=265.615    E(ANGL)=425.492    |
 | E(IMPR)=55.412     E(VDW )=30.020     E(CDIH)=52.371     E(NOE )=10.387     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1616.637        E(kin)=761.497       temperature=949.697    |
 | Etotal =855.140    grad(E)=67.172     E(BOND)=276.400    E(ANGL)=408.764    |
 | E(IMPR)=78.215     E(VDW )=28.449     E(CDIH)=49.443     E(NOE )=13.869     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1615.773        E(kin)=816.301       temperature=1018.046   |
 | Etotal =799.472    grad(E)=62.044     E(BOND)=232.643    E(ANGL)=382.258    |
 | E(IMPR)=80.902     E(VDW )=29.242     E(CDIH)=41.003     E(NOE )=33.424     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1626.367        E(kin)=779.082       temperature=971.628    |
 | Etotal =847.285    grad(E)=65.718     E(BOND)=263.692    E(ANGL)=406.574    |
 | E(IMPR)=81.730     E(VDW )=28.424     E(CDIH)=39.203     E(NOE )=27.663     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1639.507        E(kin)=786.461       temperature=980.831    |
 | Etotal =853.046    grad(E)=65.216     E(BOND)=275.830    E(ANGL)=396.763    |
 | E(IMPR)=86.713     E(VDW )=27.276     E(CDIH)=48.436     E(NOE )=18.028     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1630.351        E(kin)=747.696       temperature=932.485    |
 | Etotal =882.655    grad(E)=67.309     E(BOND)=287.230    E(ANGL)=429.558    |
 | E(IMPR)=82.228     E(VDW )=27.319     E(CDIH)=49.145     E(NOE )=7.175      |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1600.193        E(kin)=808.476       temperature=1008.287   |
 | Etotal =791.717    grad(E)=63.963     E(BOND)=266.825    E(ANGL)=346.430    |
 | E(IMPR)=73.948     E(VDW )=24.317     E(CDIH)=53.139     E(NOE )=27.057     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1641.142        E(kin)=817.235       temperature=1019.211   |
 | Etotal =823.907    grad(E)=61.281     E(BOND)=237.493    E(ANGL)=413.567    |
 | E(IMPR)=75.711     E(VDW )=19.334     E(CDIH)=45.039     E(NOE )=32.762     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1628.408        E(kin)=760.034       temperature=947.872    |
 | Etotal =868.375    grad(E)=69.166     E(BOND)=293.436    E(ANGL)=413.857    |
 | E(IMPR)=74.606     E(VDW )=17.720     E(CDIH)=32.831     E(NOE )=35.924     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1612.854        E(kin)=776.160       temperature=967.983    |
 | Etotal =836.695    grad(E)=65.246     E(BOND)=277.907    E(ANGL)=389.488    |
 | E(IMPR)=86.078     E(VDW )=18.322     E(CDIH)=32.951     E(NOE )=31.949     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1615.252        E(kin)=784.727       temperature=978.668    |
 | Etotal =830.525    grad(E)=64.999     E(BOND)=256.566    E(ANGL)=391.657    |
 | E(IMPR)=95.074     E(VDW )=18.186     E(CDIH)=49.472     E(NOE )=19.570     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1627.278        E(kin)=790.474       temperature=985.835    |
 | Etotal =836.805    grad(E)=65.592     E(BOND)=259.120    E(ANGL)=415.698    |
 | E(IMPR)=84.250     E(VDW )=16.903     E(CDIH)=49.022     E(NOE )=11.812     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1595.187        E(kin)=827.134       temperature=1031.556   |
 | Etotal =768.053    grad(E)=63.289     E(BOND)=252.877    E(ANGL)=360.825    |
 | E(IMPR)=79.831     E(VDW )=15.985     E(CDIH)=42.708     E(NOE )=15.827     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1614.605        E(kin)=791.315       temperature=986.885    |
 | Etotal =823.290    grad(E)=63.945     E(BOND)=273.147    E(ANGL)=383.319    |
 | E(IMPR)=77.661     E(VDW )=15.489     E(CDIH)=49.343     E(NOE )=24.330     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1603.931        E(kin)=780.143       temperature=972.952    |
 | Etotal =823.787    grad(E)=65.407     E(BOND)=256.868    E(ANGL)=405.638    |
 | E(IMPR)=82.672     E(VDW )=15.464     E(CDIH)=49.909     E(NOE )=13.236     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1599.028        E(kin)=827.816       temperature=1032.406   |
 | Etotal =771.213    grad(E)=62.841     E(BOND)=268.362    E(ANGL)=356.323    |
 | E(IMPR)=63.407     E(VDW )=16.058     E(CDIH)=54.927     E(NOE )=12.135     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1599.137        E(kin)=835.136       temperature=1041.536   |
 | Etotal =764.000    grad(E)=62.558     E(BOND)=245.772    E(ANGL)=354.571    |
 | E(IMPR)=80.482     E(VDW )=17.599     E(CDIH)=53.249     E(NOE )=12.327     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1604.881        E(kin)=764.253       temperature=953.134    |
 | Etotal =840.628    grad(E)=65.665     E(BOND)=262.725    E(ANGL)=394.060    |
 | E(IMPR)=85.548     E(VDW )=17.948     E(CDIH)=63.427     E(NOE )=16.920     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1631.002        E(kin)=787.144       temperature=981.683    |
 | Etotal =843.858    grad(E)=63.867     E(BOND)=275.975    E(ANGL)=366.023    |
 | E(IMPR)=82.377     E(VDW )=17.426     E(CDIH)=69.699     E(NOE )=32.357     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1632.220        E(kin)=811.243       temperature=1011.737   |
 | Etotal =820.978    grad(E)=64.418     E(BOND)=232.537    E(ANGL)=400.482    |
 | E(IMPR)=80.737     E(VDW )=16.280     E(CDIH)=75.139     E(NOE )=15.802     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1619.652        E(kin)=819.648       temperature=1022.220   |
 | Etotal =800.004    grad(E)=63.753     E(BOND)=266.450    E(ANGL)=349.163    |
 | E(IMPR)=68.182     E(VDW )=16.033     E(CDIH)=71.356     E(NOE )=28.820     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1626.860        E(kin)=810.347       temperature=1010.621   |
 | Etotal =816.513    grad(E)=63.563     E(BOND)=238.895    E(ANGL)=417.310    |
 | E(IMPR)=62.431     E(VDW )=17.141     E(CDIH)=61.453     E(NOE )=19.283     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1604.098        E(kin)=777.696       temperature=969.900    |
 | Etotal =826.402    grad(E)=63.073     E(BOND)=294.725    E(ANGL)=373.843    |
 | E(IMPR)=66.913     E(VDW )=19.946     E(CDIH)=46.894     E(NOE )=24.081     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1572.661        E(kin)=795.699       temperature=992.352    |
 | Etotal =776.962    grad(E)=65.646     E(BOND)=269.719    E(ANGL)=352.033    |
 | E(IMPR)=73.657     E(VDW )=19.550     E(CDIH)=46.994     E(NOE )=15.010     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1565.511        E(kin)=806.732       temperature=1006.111   |
 | Etotal =758.780    grad(E)=64.716     E(BOND)=244.619    E(ANGL)=360.062    |
 | E(IMPR)=71.814     E(VDW )=21.349     E(CDIH)=34.288     E(NOE )=26.649     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1618.878        E(kin)=791.980       temperature=987.713    |
 | Etotal =826.898    grad(E)=65.739     E(BOND)=266.548    E(ANGL)=416.890    |
 | E(IMPR)=64.399     E(VDW )=21.945     E(CDIH)=26.857     E(NOE )=30.259     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1620.651        E(kin)=769.609       temperature=959.814    |
 | Etotal =851.042    grad(E)=67.547     E(BOND)=286.787    E(ANGL)=413.110    |
 | E(IMPR)=80.618     E(VDW )=19.964     E(CDIH)=32.458     E(NOE )=18.106     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1613.252        E(kin)=802.865       temperature=1001.288   |
 | Etotal =810.387    grad(E)=67.055     E(BOND)=259.570    E(ANGL)=383.097    |
 | E(IMPR)=80.442     E(VDW )=19.242     E(CDIH)=41.270     E(NOE )=26.766     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1609.812        E(kin)=859.245       temperature=1071.603   |
 | Etotal =750.567    grad(E)=65.117     E(BOND)=251.648    E(ANGL)=338.205    |
 | E(IMPR)=78.027     E(VDW )=19.707     E(CDIH)=39.936     E(NOE )=23.043     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1604.475        E(kin)=805.379       temperature=1004.424   |
 | Etotal =799.096    grad(E)=64.973     E(BOND)=265.148    E(ANGL)=357.642    |
 | E(IMPR)=75.492     E(VDW )=19.517     E(CDIH)=45.204     E(NOE )=36.092     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1629.286        E(kin)=771.001       temperature=961.550    |
 | Etotal =858.285    grad(E)=63.737     E(BOND)=255.059    E(ANGL)=414.986    |
 | E(IMPR)=98.025     E(VDW )=17.532     E(CDIH)=44.982     E(NOE )=27.701     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1588.524        E(kin)=792.319       temperature=988.136    |
 | Etotal =796.205    grad(E)=65.156     E(BOND)=268.673    E(ANGL)=379.892    |
 | E(IMPR)=78.398     E(VDW )=17.509     E(CDIH)=37.826     E(NOE )=13.906     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1572.885        E(kin)=812.880       temperature=1013.779   |
 | Etotal =760.005    grad(E)=61.774     E(BOND)=254.675    E(ANGL)=365.566    |
 | E(IMPR)=77.524     E(VDW )=16.087     E(CDIH)=27.669     E(NOE )=18.484     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1603.227        E(kin)=824.436       temperature=1028.191   |
 | Etotal =778.791    grad(E)=63.996     E(BOND)=256.687    E(ANGL)=356.858    |
 | E(IMPR)=82.833     E(VDW )=14.703     E(CDIH)=38.114     E(NOE )=29.595     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1610.767        E(kin)=802.434       temperature=1000.751   |
 | Etotal =808.333    grad(E)=61.636     E(BOND)=213.079    E(ANGL)=422.546    |
 | E(IMPR)=105.402    E(VDW )=15.456     E(CDIH)=36.162     E(NOE )=15.688     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1610.907        E(kin)=819.728       temperature=1022.320   |
 | Etotal =791.179    grad(E)=68.183     E(BOND)=291.192    E(ANGL)=366.334    |
 | E(IMPR)=67.733     E(VDW )=15.619     E(CDIH)=32.652     E(NOE )=17.648     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1620.325        E(kin)=795.149       temperature=991.666    |
 | Etotal =825.176    grad(E)=64.916     E(BOND)=274.824    E(ANGL)=395.916    |
 | E(IMPR)=72.260     E(VDW )=16.128     E(CDIH)=43.996     E(NOE )=22.051     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1626.769        E(kin)=783.236       temperature=976.809    |
 | Etotal =843.533    grad(E)=63.521     E(BOND)=249.430    E(ANGL)=423.600    |
 | E(IMPR)=76.259     E(VDW )=18.574     E(CDIH)=51.421     E(NOE )=24.248     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1637.010        E(kin)=767.350       temperature=956.996    |
 | Etotal =869.660    grad(E)=65.713     E(BOND)=271.338    E(ANGL)=414.829    |
 | E(IMPR)=94.966     E(VDW )=18.401     E(CDIH)=41.090     E(NOE )=29.037     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1619.784        E(kin)=761.796       temperature=950.070    |
 | Etotal =857.988    grad(E)=66.716     E(BOND)=286.191    E(ANGL)=404.855    |
 | E(IMPR)=81.276     E(VDW )=17.582     E(CDIH)=38.352     E(NOE )=29.732     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1633.318        E(kin)=821.021       temperature=1023.932   |
 | Etotal =812.297    grad(E)=63.338     E(BOND)=263.647    E(ANGL)=369.098    |
 | E(IMPR)=103.130    E(VDW )=18.619     E(CDIH)=36.028     E(NOE )=21.776     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1598.885        E(kin)=819.031       temperature=1021.451   |
 | Etotal =779.854    grad(E)=63.661     E(BOND)=258.685    E(ANGL)=349.654    |
 | E(IMPR)=96.230     E(VDW )=19.760     E(CDIH)=35.495     E(NOE )=20.030     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1612.576        E(kin)=788.812       temperature=983.763    |
 | Etotal =823.764    grad(E)=63.861     E(BOND)=269.187    E(ANGL)=384.603    |
 | E(IMPR)=81.755     E(VDW )=19.780     E(CDIH)=46.503     E(NOE )=21.937     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1631.583        E(kin)=751.690       temperature=937.467    |
 | Etotal =879.893    grad(E)=64.926     E(BOND)=269.000    E(ANGL)=457.786    |
 | E(IMPR)=77.191     E(VDW )=17.788     E(CDIH)=39.587     E(NOE )=18.539     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1604.335        E(kin)=830.561       temperature=1035.829   |
 | Etotal =773.774    grad(E)=62.683     E(BOND)=269.056    E(ANGL)=346.670    |
 | E(IMPR)=67.196     E(VDW )=17.770     E(CDIH)=40.507     E(NOE )=32.575     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1615.162        E(kin)=786.465       temperature=980.836    |
 | Etotal =828.697    grad(E)=66.204     E(BOND)=260.166    E(ANGL)=405.725    |
 | E(IMPR)=90.931     E(VDW )=17.411     E(CDIH)=39.437     E(NOE )=15.027     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1609.862        E(kin)=806.416       temperature=1005.717   |
 | Etotal =803.446    grad(E)=65.947     E(BOND)=280.944    E(ANGL)=383.337    |
 | E(IMPR)=53.096     E(VDW )=17.013     E(CDIH)=31.357     E(NOE )=37.699     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1593.590        E(kin)=752.576       temperature=938.571    |
 | Etotal =841.014    grad(E)=66.153     E(BOND)=276.370    E(ANGL)=409.230    |
 | E(IMPR)=67.269     E(VDW )=18.212     E(CDIH)=31.785     E(NOE )=38.149     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1604.202        E(kin)=782.418       temperature=975.789    |
 | Etotal =821.784    grad(E)=63.537     E(BOND)=258.583    E(ANGL)=421.265    |
 | E(IMPR)=68.640     E(VDW )=18.820     E(CDIH)=37.342     E(NOE )=17.133     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1571.556        E(kin)=801.485       temperature=999.568    |
 | Etotal =770.071    grad(E)=63.838     E(BOND)=286.229    E(ANGL)=344.619    |
 | E(IMPR)=68.856     E(VDW )=19.199     E(CDIH)=35.060     E(NOE )=16.108     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1570.416        E(kin)=769.700       temperature=959.928    |
 | Etotal =800.716    grad(E)=65.241     E(BOND)=271.204    E(ANGL)=374.953    |
 | E(IMPR)=83.285     E(VDW )=20.393     E(CDIH)=31.005     E(NOE )=19.876     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1589.628        E(kin)=803.914       temperature=1002.598   |
 | Etotal =785.713    grad(E)=61.448     E(BOND)=260.040    E(ANGL)=368.569    |
 | E(IMPR)=81.968     E(VDW )=20.236     E(CDIH)=30.980     E(NOE )=23.920     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1597.243        E(kin)=793.643       temperature=989.787    |
 | Etotal =803.601    grad(E)=63.712     E(BOND)=255.350    E(ANGL)=386.980    |
 | E(IMPR)=81.585     E(VDW )=20.442     E(CDIH)=36.356     E(NOE )=22.887     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1578.628        E(kin)=808.371       temperature=1008.156   |
 | Etotal =770.257    grad(E)=64.346     E(BOND)=258.756    E(ANGL)=385.436    |
 | E(IMPR)=55.932     E(VDW )=19.504     E(CDIH)=33.842     E(NOE )=16.788     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1599.531        E(kin)=800.837       temperature=998.759    |
 | Etotal =798.694    grad(E)=63.743     E(BOND)=287.275    E(ANGL)=382.132    |
 | E(IMPR)=58.107     E(VDW )=17.000     E(CDIH)=35.192     E(NOE )=18.988     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1575.031        E(kin)=803.890       temperature=1002.567   |
 | Etotal =771.142    grad(E)=63.635     E(BOND)=243.606    E(ANGL)=376.070    |
 | E(IMPR)=83.608     E(VDW )=13.899     E(CDIH)=37.289     E(NOE )=16.670     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1592.434        E(kin)=794.166       temperature=990.440    |
 | Etotal =798.268    grad(E)=64.685     E(BOND)=271.032    E(ANGL)=375.570    |
 | E(IMPR)=72.474     E(VDW )=13.506     E(CDIH)=39.396     E(NOE )=26.291     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1585.170        E(kin)=720.616       temperature=898.712    |
 | Etotal =864.555    grad(E)=65.935     E(BOND)=277.861    E(ANGL)=424.540    |
 | E(IMPR)=79.566     E(VDW )=15.216     E(CDIH)=40.752     E(NOE )=26.619     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1603.770        E(kin)=845.521       temperature=1054.487   |
 | Etotal =758.249    grad(E)=62.803     E(BOND)=262.934    E(ANGL)=356.137    |
 | E(IMPR)=58.232     E(VDW )=15.366     E(CDIH)=45.688     E(NOE )=19.891     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1608.347        E(kin)=769.939       temperature=960.225    |
 | Etotal =838.409    grad(E)=66.579     E(BOND)=251.592    E(ANGL)=430.628    |
 | E(IMPR)=82.007     E(VDW )=15.877     E(CDIH)=40.647     E(NOE )=17.658     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1584.067        E(kin)=795.270       temperature=991.816    |
 | Etotal =788.798    grad(E)=64.629     E(BOND)=266.870    E(ANGL)=378.138    |
 | E(IMPR)=74.581     E(VDW )=17.094     E(CDIH)=34.070     E(NOE )=18.044     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1595.154        E(kin)=816.176       temperature=1017.890   |
 | Etotal =778.978    grad(E)=63.107     E(BOND)=256.129    E(ANGL)=361.695    |
 | E(IMPR)=77.516     E(VDW )=18.224     E(CDIH)=41.353     E(NOE )=24.061     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1581.397        E(kin)=781.191       temperature=974.258    |
 | Etotal =800.206    grad(E)=66.176     E(BOND)=254.652    E(ANGL)=412.231    |
 | E(IMPR)=63.092     E(VDW )=19.340     E(CDIH)=35.860     E(NOE )=15.032     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1587.716        E(kin)=803.597       temperature=1002.202   |
 | Etotal =784.119    grad(E)=65.427     E(BOND)=251.140    E(ANGL)=394.093    |
 | E(IMPR)=71.756     E(VDW )=19.009     E(CDIH)=29.066     E(NOE )=19.055     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1576.945        E(kin)=785.811       temperature=980.020    |
 | Etotal =791.134    grad(E)=65.116     E(BOND)=282.807    E(ANGL)=369.004    |
 | E(IMPR)=73.409     E(VDW )=19.920     E(CDIH)=34.915     E(NOE )=11.080     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1580.386        E(kin)=764.102       temperature=952.945    |
 | Etotal =816.284    grad(E)=66.367     E(BOND)=291.729    E(ANGL)=366.046    |
 | E(IMPR)=89.620     E(VDW )=18.049     E(CDIH)=29.416     E(NOE )=21.424     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1612.455        E(kin)=858.054       temperature=1070.117   |
 | Etotal =754.401    grad(E)=61.264     E(BOND)=213.898    E(ANGL)=370.404    |
 | E(IMPR)=94.084     E(VDW )=18.253     E(CDIH)=41.678     E(NOE )=16.084     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1607.524        E(kin)=771.037       temperature=961.595    |
 | Etotal =836.487    grad(E)=66.672     E(BOND)=258.210    E(ANGL)=401.830    |
 | E(IMPR)=98.292     E(VDW )=17.680     E(CDIH)=38.505     E(NOE )=21.968     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1578.616        E(kin)=801.051       temperature=999.026    |
 | Etotal =777.565    grad(E)=67.372     E(BOND)=258.744    E(ANGL)=372.306    |
 | E(IMPR)=85.109     E(VDW )=19.377     E(CDIH)=29.968     E(NOE )=12.060     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1574.851        E(kin)=844.815       temperature=1053.607   |
 | Etotal =730.036    grad(E)=61.594     E(BOND)=248.717    E(ANGL)=356.494    |
 | E(IMPR)=57.304     E(VDW )=18.124     E(CDIH)=27.259     E(NOE )=22.137     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1591.987        E(kin)=789.013       temperature=984.013    |
 | Etotal =802.974    grad(E)=66.222     E(BOND)=255.459    E(ANGL)=381.559    |
 | E(IMPR)=93.609     E(VDW )=18.010     E(CDIH)=31.610     E(NOE )=22.727     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1575.902        E(kin)=732.370       temperature=913.371    |
 | Etotal =843.532    grad(E)=67.821     E(BOND)=298.098    E(ANGL)=383.224    |
 | E(IMPR)=70.964     E(VDW )=20.103     E(CDIH)=54.292     E(NOE )=16.851     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1609.853        E(kin)=826.743       temperature=1031.068   |
 | Etotal =783.111    grad(E)=64.143     E(BOND)=244.729    E(ANGL)=364.972    |
 | E(IMPR)=85.754     E(VDW )=19.968     E(CDIH)=43.616     E(NOE )=24.072     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1632.178        E(kin)=802.125       temperature=1000.366   |
 | Etotal =830.053    grad(E)=66.285     E(BOND)=249.253    E(ANGL)=425.151    |
 | E(IMPR)=80.597     E(VDW )=18.861     E(CDIH)=31.519     E(NOE )=24.671     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1582.955        E(kin)=829.896       temperature=1035.000   |
 | Etotal =753.060    grad(E)=65.361     E(BOND)=279.914    E(ANGL)=332.484    |
 | E(IMPR)=71.159     E(VDW )=16.098     E(CDIH)=30.207     E(NOE )=23.199     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1568.926        E(kin)=812.492       temperature=1013.295   |
 | Etotal =756.434    grad(E)=64.453     E(BOND)=236.971    E(ANGL)=392.322    |
 | E(IMPR)=64.311     E(VDW )=15.091     E(CDIH)=36.657     E(NOE )=11.081     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1590.343        E(kin)=838.392       temperature=1045.596   |
 | Etotal =751.950    grad(E)=63.852     E(BOND)=241.466    E(ANGL)=340.403    |
 | E(IMPR)=99.118     E(VDW )=15.288     E(CDIH)=31.970     E(NOE )=23.705     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1586.381        E(kin)=798.684       temperature=996.075    |
 | Etotal =787.697    grad(E)=64.636     E(BOND)=246.480    E(ANGL)=399.021    |
 | E(IMPR)=76.720     E(VDW )=15.173     E(CDIH)=38.420     E(NOE )=11.883     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1579.866        E(kin)=830.299       temperature=1035.503   |
 | Etotal =749.566    grad(E)=63.730     E(BOND)=251.429    E(ANGL)=360.774    |
 | E(IMPR)=73.831     E(VDW )=15.587     E(CDIH)=26.204     E(NOE )=21.741     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1601.368        E(kin)=845.818       temperature=1054.858   |
 | Etotal =755.550    grad(E)=65.324     E(BOND)=258.449    E(ANGL)=368.080    |
 | E(IMPR)=62.406     E(VDW )=15.628     E(CDIH)=29.591     E(NOE )=21.395     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1596.280        E(kin)=788.766       temperature=983.705    |
 | Etotal =807.514    grad(E)=66.997     E(BOND)=266.062    E(ANGL)=397.448    |
 | E(IMPR)=82.559     E(VDW )=16.139     E(CDIH)=29.830     E(NOE )=15.476     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1568.437        E(kin)=833.066       temperature=1038.953   |
 | Etotal =735.372    grad(E)=63.008     E(BOND)=256.374    E(ANGL)=340.410    |
 | E(IMPR)=76.190     E(VDW )=17.151     E(CDIH)=28.764     E(NOE )=16.484     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1591.276        E(kin)=802.425       temperature=1000.740   |
 | Etotal =788.851    grad(E)=68.511     E(BOND)=302.559    E(ANGL)=339.088    |
 | E(IMPR)=81.754     E(VDW )=17.206     E(CDIH)=32.927     E(NOE )=15.317     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1584.583        E(kin)=778.538       temperature=970.950    |
 | Etotal =806.045    grad(E)=67.010     E(BOND)=272.083    E(ANGL)=398.895    |
 | E(IMPR)=73.395     E(VDW )=16.032     E(CDIH)=25.778     E(NOE )=19.862     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1562.390        E(kin)=822.610       temperature=1025.914   |
 | Etotal =739.780    grad(E)=64.372     E(BOND)=234.855    E(ANGL)=360.131    |
 | E(IMPR)=82.042     E(VDW )=13.776     E(CDIH)=26.589     E(NOE )=22.387     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1569.863        E(kin)=808.008       temperature=1007.702   |
 | Etotal =761.855    grad(E)=65.384     E(BOND)=233.065    E(ANGL)=385.515    |
 | E(IMPR)=81.504     E(VDW )=14.600     E(CDIH)=27.117     E(NOE )=20.053     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1576.341        E(kin)=807.041       temperature=1006.497   |
 | Etotal =769.300    grad(E)=65.753     E(BOND)=269.830    E(ANGL)=367.050    |
 | E(IMPR)=72.640     E(VDW )=15.554     E(CDIH)=31.355     E(NOE )=12.871     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1558.897        E(kin)=757.813       temperature=945.103    |
 | Etotal =801.084    grad(E)=68.213     E(BOND)=269.933    E(ANGL)=372.284    |
 | E(IMPR)=94.524     E(VDW )=19.166     E(CDIH)=30.397     E(NOE )=14.780     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1556.949        E(kin)=847.297       temperature=1056.702   |
 | Etotal =709.652    grad(E)=63.215     E(BOND)=235.123    E(ANGL)=323.746    |
 | E(IMPR)=81.570     E(VDW )=18.416     E(CDIH)=31.696     E(NOE )=19.101     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1573.683        E(kin)=812.965       temperature=1013.886   |
 | Etotal =760.717    grad(E)=67.754     E(BOND)=261.936    E(ANGL)=365.104    |
 | E(IMPR)=74.708     E(VDW )=18.687     E(CDIH)=23.346     E(NOE )=16.936     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1565.004        E(kin)=828.720       temperature=1033.533   |
 | Etotal =736.284    grad(E)=63.197     E(BOND)=227.124    E(ANGL)=349.653    |
 | E(IMPR)=75.554     E(VDW )=19.457     E(CDIH)=33.177     E(NOE )=31.319     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1599.741        E(kin)=812.854       temperature=1013.746   |
 | Etotal =786.887    grad(E)=67.250     E(BOND)=255.533    E(ANGL)=380.659    |
 | E(IMPR)=72.001     E(VDW )=19.560     E(CDIH)=41.927     E(NOE )=17.206     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1561.082        E(kin)=824.400       temperature=1028.146   |
 | Etotal =736.682    grad(E)=65.656     E(BOND)=287.066    E(ANGL)=314.126    |
 | E(IMPR)=59.263     E(VDW )=20.165     E(CDIH)=36.702     E(NOE )=19.361     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1583.077        E(kin)=800.286       temperature=998.072    |
 | Etotal =782.791    grad(E)=67.644     E(BOND)=262.475    E(ANGL)=358.397    |
 | E(IMPR)=83.955     E(VDW )=21.384     E(CDIH)=38.955     E(NOE )=17.625     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1611.531        E(kin)=795.585       temperature=992.210    |
 | Etotal =815.946    grad(E)=69.030     E(BOND)=305.847    E(ANGL)=335.433    |
 | E(IMPR)=83.592     E(VDW )=21.320     E(CDIH)=43.941     E(NOE )=25.812     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1593.784        E(kin)=810.958       temperature=1011.382   |
 | Etotal =782.826    grad(E)=67.820     E(BOND)=247.636    E(ANGL)=384.706    |
 | E(IMPR)=64.203     E(VDW )=23.588     E(CDIH)=44.636     E(NOE )=18.057     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1623.548        E(kin)=777.004       temperature=969.037    |
 | Etotal =846.544    grad(E)=69.399     E(BOND)=314.127    E(ANGL)=366.867    |
 | E(IMPR)=84.144     E(VDW )=22.681     E(CDIH)=45.947     E(NOE )=12.777     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1588.699        E(kin)=841.621       temperature=1049.624   |
 | Etotal =747.078    grad(E)=66.600     E(BOND)=242.974    E(ANGL)=364.082    |
 | E(IMPR)=62.993     E(VDW )=22.462     E(CDIH)=40.937     E(NOE )=13.629     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1567.765        E(kin)=774.451       temperature=965.853    |
 | Etotal =793.314    grad(E)=72.265     E(BOND)=288.887    E(ANGL)=353.484    |
 | E(IMPR)=78.540     E(VDW )=20.280     E(CDIH)=35.047     E(NOE )=17.076     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1579.522        E(kin)=804.761       temperature=1003.654   |
 | Etotal =774.761    grad(E)=65.613     E(BOND)=280.017    E(ANGL)=331.622    |
 | E(IMPR)=74.019     E(VDW )=19.235     E(CDIH)=37.546     E(NOE )=32.322     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1588.434        E(kin)=826.115       temperature=1030.285   |
 | Etotal =762.319    grad(E)=68.775     E(BOND)=274.096    E(ANGL)=319.145    |
 | E(IMPR)=97.953     E(VDW )=19.315     E(CDIH)=37.257     E(NOE )=14.553     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1608.650        E(kin)=835.052       temperature=1041.431   |
 | Etotal =773.598    grad(E)=64.016     E(BOND)=240.640    E(ANGL)=377.363    |
 | E(IMPR)=75.456     E(VDW )=20.083     E(CDIH)=42.484     E(NOE )=17.572     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1630.631        E(kin)=772.797       temperature=963.789    |
 | Etotal =857.834    grad(E)=68.728     E(BOND)=285.950    E(ANGL)=357.435    |
 | E(IMPR)=105.784    E(VDW )=19.941     E(CDIH)=54.135     E(NOE )=34.588     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1649.086        E(kin)=805.321       temperature=1004.351   |
 | Etotal =843.765    grad(E)=68.344     E(BOND)=277.048    E(ANGL)=381.434    |
 | E(IMPR)=86.929     E(VDW )=20.391     E(CDIH)=39.904     E(NOE )=38.059     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1677.357        E(kin)=805.202       temperature=1004.204   |
 | Etotal =872.154    grad(E)=68.253     E(BOND)=288.000    E(ANGL)=389.640    |
 | E(IMPR)=91.123     E(VDW )=21.389     E(CDIH)=39.025     E(NOE )=42.977     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1673.881        E(kin)=838.422       temperature=1045.634   |
 | Etotal =835.459    grad(E)=67.623     E(BOND)=261.372    E(ANGL)=377.286    |
 | E(IMPR)=97.542     E(VDW )=22.656     E(CDIH)=45.188     E(NOE )=31.415     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1658.131        E(kin)=796.835       temperature=993.769    |
 | Etotal =861.296    grad(E)=67.661     E(BOND)=280.652    E(ANGL)=395.831    |
 | E(IMPR)=86.234     E(VDW )=21.794     E(CDIH)=47.429     E(NOE )=29.355     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1642.490        E(kin)=769.250       temperature=959.366    |
 | Etotal =873.240    grad(E)=70.878     E(BOND)=305.332    E(ANGL)=359.238    |
 | E(IMPR)=104.085    E(VDW )=22.326     E(CDIH)=44.455     E(NOE )=37.805     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1670.289        E(kin)=886.900       temperature=1106.093   |
 | Etotal =783.388    grad(E)=66.000     E(BOND)=241.935    E(ANGL)=342.055    |
 | E(IMPR)=90.870     E(VDW )=21.690     E(CDIH)=53.642     E(NOE )=33.196     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1631.432        E(kin)=808.785       temperature=1008.672   |
 | Etotal =822.647    grad(E)=68.408     E(BOND)=265.130    E(ANGL)=375.107    |
 | E(IMPR)=86.675     E(VDW )=21.233     E(CDIH)=53.212     E(NOE )=21.291     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1661.492        E(kin)=850.539       temperature=1060.746   |
 | Etotal =810.953    grad(E)=65.812     E(BOND)=245.843    E(ANGL)=387.086    |
 | E(IMPR)=88.116     E(VDW )=20.798     E(CDIH)=49.098     E(NOE )=20.011     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1637.517        E(kin)=775.532       temperature=967.201    |
 | Etotal =861.985    grad(E)=66.432     E(BOND)=247.322    E(ANGL)=429.740    |
 | E(IMPR)=98.234     E(VDW )=21.350     E(CDIH)=48.013     E(NOE )=17.326     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1645.037        E(kin)=822.913       temperature=1026.291   |
 | Etotal =822.124    grad(E)=66.609     E(BOND)=259.095    E(ANGL)=364.406    |
 | E(IMPR)=98.778     E(VDW )=21.076     E(CDIH)=44.440     E(NOE )=34.330     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1670.013        E(kin)=806.312       temperature=1005.587   |
 | Etotal =863.701    grad(E)=71.517     E(BOND)=296.770    E(ANGL)=393.610    |
 | E(IMPR)=86.009     E(VDW )=19.970     E(CDIH)=49.773     E(NOE )=17.570     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1638.882        E(kin)=847.402       temperature=1056.832   |
 | Etotal =791.480    grad(E)=67.903     E(BOND)=266.195    E(ANGL)=368.292    |
 | E(IMPR)=67.315     E(VDW )=18.132     E(CDIH)=50.430     E(NOE )=21.116     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1641.553        E(kin)=771.212       temperature=961.813    |
 | Etotal =870.341    grad(E)=70.231     E(BOND)=271.778    E(ANGL)=414.342    |
 | E(IMPR)=77.521     E(VDW )=18.362     E(CDIH)=42.867     E(NOE )=45.470     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1616.874        E(kin)=792.161       temperature=987.939    |
 | Etotal =824.714    grad(E)=68.381     E(BOND)=283.655    E(ANGL)=387.006    |
 | E(IMPR)=77.902     E(VDW )=18.483     E(CDIH)=37.220     E(NOE )=20.449     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1635.577        E(kin)=832.139       temperature=1037.798   |
 | Etotal =803.438    grad(E)=66.472     E(BOND)=257.393    E(ANGL)=388.192    |
 | E(IMPR)=77.696     E(VDW )=19.348     E(CDIH)=39.626     E(NOE )=21.183     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1631.715        E(kin)=771.262       temperature=961.876    |
 | Etotal =860.453    grad(E)=70.355     E(BOND)=273.975    E(ANGL)=404.584    |
 | E(IMPR)=89.215     E(VDW )=20.121     E(CDIH)=48.411     E(NOE )=24.147     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1641.213        E(kin)=776.578       temperature=968.505    |
 | Etotal =864.635    grad(E)=70.667     E(BOND)=277.143    E(ANGL)=412.329    |
 | E(IMPR)=75.266     E(VDW )=20.942     E(CDIH)=57.143     E(NOE )=21.812     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1645.653        E(kin)=788.660       temperature=983.573    |
 | Etotal =856.993    grad(E)=67.561     E(BOND)=273.740    E(ANGL)=411.669    |
 | E(IMPR)=83.886     E(VDW )=18.949     E(CDIH)=47.487     E(NOE )=21.262     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1617.184        E(kin)=774.006       temperature=965.297    |
 | Etotal =843.178    grad(E)=69.885     E(BOND)=288.112    E(ANGL)=401.036    |
 | E(IMPR)=61.787     E(VDW )=18.382     E(CDIH)=46.656     E(NOE )=27.206     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1647.659        E(kin)=824.606       temperature=1028.404   |
 | Etotal =823.053    grad(E)=66.265     E(BOND)=266.589    E(ANGL)=367.729    |
 | E(IMPR)=89.516     E(VDW )=16.720     E(CDIH)=62.373     E(NOE )=20.125     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1626.183        E(kin)=808.698       temperature=1008.563   |
 | Etotal =817.485    grad(E)=69.002     E(BOND)=264.645    E(ANGL)=390.013    |
 | E(IMPR)=65.092     E(VDW )=15.722     E(CDIH)=58.055     E(NOE )=23.959     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1641.335        E(kin)=782.789       temperature=976.251    |
 | Etotal =858.546    grad(E)=72.570     E(BOND)=334.225    E(ANGL)=342.302    |
 | E(IMPR)=89.881     E(VDW )=13.977     E(CDIH)=56.287     E(NOE )=21.875     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1646.351        E(kin)=780.721       temperature=973.673    |
 | Etotal =865.629    grad(E)=71.729     E(BOND)=306.384    E(ANGL)=344.797    |
 | E(IMPR)=115.186    E(VDW )=14.500     E(CDIH)=61.939     E(NOE )=22.823     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1614.208        E(kin)=798.964       temperature=996.424    |
 | Etotal =815.243    grad(E)=68.295     E(BOND)=257.376    E(ANGL)=408.516    |
 | E(IMPR)=59.198     E(VDW )=16.649     E(CDIH)=59.423     E(NOE )=14.081     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1657.193        E(kin)=789.272       temperature=984.336    |
 | Etotal =867.921    grad(E)=68.836     E(BOND)=274.702    E(ANGL)=413.094    |
 | E(IMPR)=82.764     E(VDW )=16.472     E(CDIH)=51.139     E(NOE )=29.750     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1653.630        E(kin)=779.829       temperature=972.559    |
 | Etotal =873.801    grad(E)=69.800     E(BOND)=298.389    E(ANGL)=374.299    |
 | E(IMPR)=104.449    E(VDW )=16.524     E(CDIH)=57.945     E(NOE )=22.195     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1684.660        E(kin)=817.442       temperature=1019.469   |
 | Etotal =867.218    grad(E)=69.251     E(BOND)=291.318    E(ANGL)=382.350    |
 | E(IMPR)=105.028    E(VDW )=18.182     E(CDIH)=47.708     E(NOE )=22.632     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1676.099        E(kin)=806.457       temperature=1005.769   |
 | Etotal =869.641    grad(E)=71.342     E(BOND)=272.857    E(ANGL)=438.043    |
 | E(IMPR)=67.895     E(VDW )=20.286     E(CDIH)=48.001     E(NOE )=22.559     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1678.446        E(kin)=814.700       temperature=1016.048   |
 | Etotal =863.747    grad(E)=70.336     E(BOND)=306.282    E(ANGL)=369.051    |
 | E(IMPR)=91.856     E(VDW )=22.482     E(CDIH)=54.493     E(NOE )=19.584     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1684.382        E(kin)=777.591       temperature=969.768    |
 | Etotal =906.792    grad(E)=72.069     E(BOND)=290.041    E(ANGL)=438.550    |
 | E(IMPR)=85.894     E(VDW )=21.294     E(CDIH)=52.231     E(NOE )=18.782     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1660.549        E(kin)=812.650       temperature=1013.492   |
 | Etotal =847.899    grad(E)=69.769     E(BOND)=283.189    E(ANGL)=381.073    |
 | E(IMPR)=93.548     E(VDW )=21.405     E(CDIH)=49.072     E(NOE )=19.612     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2950.244        E(kin)=806.076       temperature=1005.293   |
 | Etotal =2144.168   grad(E)=160.182    E(BOND)=288.062    E(ANGL)=986.967    |
 | E(IMPR)=775.278    E(VDW )=19.889     E(CDIH)=51.353     E(NOE )=22.618     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1888.032        E(kin)=847.603       temperature=1057.084   |
 | Etotal =1040.429   grad(E)=113.735    E(BOND)=319.298    E(ANGL)=399.940    |
 | E(IMPR)=206.469    E(VDW )=20.623     E(CDIH)=58.833     E(NOE )=35.265     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1796.679        E(kin)=818.415       temperature=1020.681   |
 | Etotal =978.264    grad(E)=101.919    E(BOND)=305.854    E(ANGL)=414.487    |
 | E(IMPR)=139.230    E(VDW )=22.047     E(CDIH)=63.128     E(NOE )=33.518     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1767.624        E(kin)=799.701       temperature=997.343    |
 | Etotal =967.923    grad(E)=102.869    E(BOND)=236.388    E(ANGL)=456.948    |
 | E(IMPR)=171.529    E(VDW )=21.692     E(CDIH)=56.714     E(NOE )=24.652     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1742.396        E(kin)=841.307       temperature=1049.232   |
 | Etotal =901.089    grad(E)=97.907     E(BOND)=270.747    E(ANGL)=406.913    |
 | E(IMPR)=128.425    E(VDW )=21.354     E(CDIH)=50.381     E(NOE )=23.270     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1741.638        E(kin)=799.052       temperature=996.533    |
 | Etotal =942.587    grad(E)=103.979    E(BOND)=250.848    E(ANGL)=445.888    |
 | E(IMPR)=149.881    E(VDW )=22.063     E(CDIH)=42.738     E(NOE )=31.170     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1716.117        E(kin)=765.715       temperature=954.958    |
 | Etotal =950.401    grad(E)=103.209    E(BOND)=274.428    E(ANGL)=443.382    |
 | E(IMPR)=122.475    E(VDW )=20.684     E(CDIH)=50.730     E(NOE )=38.702     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1685.836        E(kin)=824.580       temperature=1028.370   |
 | Etotal =861.256    grad(E)=95.000     E(BOND)=247.314    E(ANGL)=395.835    |
 | E(IMPR)=126.702    E(VDW )=20.675     E(CDIH)=48.432     E(NOE )=22.298     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1746.545        E(kin)=824.866       temperature=1028.727   |
 | Etotal =921.678    grad(E)=100.892    E(BOND)=288.780    E(ANGL)=435.086    |
 | E(IMPR)=111.922    E(VDW )=18.271     E(CDIH)=43.503     E(NOE )=24.116     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1718.370        E(kin)=808.471       temperature=1008.280   |
 | Etotal =909.900    grad(E)=98.290     E(BOND)=217.655    E(ANGL)=445.561    |
 | E(IMPR)=143.764    E(VDW )=18.855     E(CDIH)=45.060     E(NOE )=39.004     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1723.680        E(kin)=778.620       temperature=971.052    |
 | Etotal =945.060    grad(E)=98.921     E(BOND)=267.809    E(ANGL)=443.590    |
 | E(IMPR)=154.627    E(VDW )=19.993     E(CDIH)=44.447     E(NOE )=14.593     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1753.794        E(kin)=810.107       temperature=1010.321   |
 | Etotal =943.687    grad(E)=100.179    E(BOND)=275.378    E(ANGL)=425.244    |
 | E(IMPR)=149.488    E(VDW )=21.534     E(CDIH)=49.362     E(NOE )=22.682     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1747.207        E(kin)=748.590       temperature=933.600    |
 | Etotal =998.618    grad(E)=100.375    E(BOND)=295.103    E(ANGL)=441.387    |
 | E(IMPR)=147.573    E(VDW )=22.550     E(CDIH)=53.630     E(NOE )=38.375     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1751.682        E(kin)=772.636       temperature=963.589    |
 | Etotal =979.046    grad(E)=102.469    E(BOND)=269.469    E(ANGL)=484.556    |
 | E(IMPR)=134.184    E(VDW )=22.306     E(CDIH)=47.571     E(NOE )=20.961     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1744.533        E(kin)=800.574       temperature=998.432    |
 | Etotal =943.959    grad(E)=100.230    E(BOND)=304.403    E(ANGL)=422.195    |
 | E(IMPR)=123.894    E(VDW )=22.264     E(CDIH)=39.651     E(NOE )=31.552     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1724.718        E(kin)=775.579       temperature=967.259    |
 | Etotal =949.140    grad(E)=100.096    E(BOND)=298.715    E(ANGL)=415.821    |
 | E(IMPR)=130.765    E(VDW )=24.109     E(CDIH)=46.304     E(NOE )=33.426     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1749.811        E(kin)=842.417       temperature=1050.616   |
 | Etotal =907.393    grad(E)=95.026     E(BOND)=260.074    E(ANGL)=451.577    |
 | E(IMPR)=102.701    E(VDW )=25.869     E(CDIH)=42.239     E(NOE )=24.933     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1731.797        E(kin)=815.795       temperature=1017.415   |
 | Etotal =916.002    grad(E)=96.264     E(BOND)=328.862    E(ANGL)=397.881    |
 | E(IMPR)=96.427     E(VDW )=25.118     E(CDIH)=41.957     E(NOE )=25.757     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1723.645        E(kin)=744.742       temperature=928.802    |
 | Etotal =978.902    grad(E)=99.812     E(BOND)=310.036    E(ANGL)=443.643    |
 | E(IMPR)=123.626    E(VDW )=27.796     E(CDIH)=42.233     E(NOE )=31.569     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1723.682        E(kin)=806.096       temperature=1005.318   |
 | Etotal =917.586    grad(E)=98.007     E(BOND)=278.012    E(ANGL)=422.512    |
 | E(IMPR)=115.555    E(VDW )=28.031     E(CDIH)=49.440     E(NOE )=24.037     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1755.022        E(kin)=840.134       temperature=1047.768   |
 | Etotal =914.888    grad(E)=98.831     E(BOND)=283.413    E(ANGL)=405.101    |
 | E(IMPR)=132.238    E(VDW )=25.599     E(CDIH)=51.008     E(NOE )=17.529     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1700.499        E(kin)=854.063       temperature=1065.140   |
 | Etotal =846.436    grad(E)=96.349     E(BOND)=290.793    E(ANGL)=368.861    |
 | E(IMPR)=96.880     E(VDW )=22.580     E(CDIH)=47.160     E(NOE )=20.162     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1692.872        E(kin)=821.951       temperature=1025.092   |
 | Etotal =870.921    grad(E)=93.977     E(BOND)=270.450    E(ANGL)=397.920    |
 | E(IMPR)=111.293    E(VDW )=20.840     E(CDIH)=38.429     E(NOE )=31.988     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1710.146        E(kin)=793.858       temperature=990.056    |
 | Etotal =916.288    grad(E)=98.308     E(BOND)=252.634    E(ANGL)=437.930    |
 | E(IMPR)=132.763    E(VDW )=21.110     E(CDIH)=39.093     E(NOE )=32.758     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1733.905        E(kin)=804.274       temperature=1003.046   |
 | Etotal =929.631    grad(E)=101.623    E(BOND)=303.723    E(ANGL)=409.075    |
 | E(IMPR)=120.178    E(VDW )=22.279     E(CDIH)=42.737     E(NOE )=31.641     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1750.664        E(kin)=800.787       temperature=998.697    |
 | Etotal =949.877    grad(E)=100.899    E(BOND)=298.214    E(ANGL)=421.322    |
 | E(IMPR)=127.666    E(VDW )=23.554     E(CDIH)=43.692     E(NOE )=35.429     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1718.397        E(kin)=823.607       temperature=1027.157   |
 | Etotal =894.790    grad(E)=95.793     E(BOND)=260.162    E(ANGL)=431.012    |
 | E(IMPR)=106.196    E(VDW )=25.237     E(CDIH)=41.693     E(NOE )=30.490     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1708.095        E(kin)=815.392       temperature=1016.912   |
 | Etotal =892.703    grad(E)=91.650     E(BOND)=284.288    E(ANGL)=405.481    |
 | E(IMPR)=113.631    E(VDW )=26.009     E(CDIH)=44.540     E(NOE )=18.755     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1726.525        E(kin)=795.958       temperature=992.675    |
 | Etotal =930.567    grad(E)=99.431     E(BOND)=272.103    E(ANGL)=439.547    |
 | E(IMPR)=125.659    E(VDW )=26.108     E(CDIH)=39.625     E(NOE )=27.526     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1701.622        E(kin)=822.622       temperature=1025.929   |
 | Etotal =879.000    grad(E)=100.123    E(BOND)=262.775    E(ANGL)=404.433    |
 | E(IMPR)=125.506    E(VDW )=26.018     E(CDIH)=36.491     E(NOE )=23.777     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1724.515        E(kin)=789.220       temperature=984.272    |
 | Etotal =935.295    grad(E)=99.680     E(BOND)=294.223    E(ANGL)=418.396    |
 | E(IMPR)=135.324    E(VDW )=26.911     E(CDIH)=41.661     E(NOE )=18.780     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1697.512        E(kin)=794.061       temperature=990.309    |
 | Etotal =903.452    grad(E)=99.483     E(BOND)=284.184    E(ANGL)=434.589    |
 | E(IMPR)=104.730    E(VDW )=25.301     E(CDIH)=31.066     E(NOE )=23.581     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1709.602        E(kin)=799.763       temperature=997.421    |
 | Etotal =909.839    grad(E)=103.925    E(BOND)=277.394    E(ANGL)=430.656    |
 | E(IMPR)=113.913    E(VDW )=23.371     E(CDIH)=37.856     E(NOE )=26.648     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1711.980        E(kin)=801.298       temperature=999.334    |
 | Etotal =910.682    grad(E)=101.852    E(BOND)=266.482    E(ANGL)=438.293    |
 | E(IMPR)=112.950    E(VDW )=20.888     E(CDIH)=36.199     E(NOE )=35.870     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1667.004        E(kin)=782.103       temperature=975.396    |
 | Etotal =884.901    grad(E)=99.665     E(BOND)=311.650    E(ANGL)=412.290    |
 | E(IMPR)=99.755     E(VDW )=18.027     E(CDIH)=25.295     E(NOE )=17.883     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1669.949        E(kin)=799.063       temperature=996.547    |
 | Etotal =870.886    grad(E)=101.123    E(BOND)=272.240    E(ANGL)=411.512    |
 | E(IMPR)=110.487    E(VDW )=16.892     E(CDIH)=34.010     E(NOE )=25.744     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1669.198        E(kin)=849.131       temperature=1058.989   |
 | Etotal =820.067    grad(E)=95.571     E(BOND)=241.660    E(ANGL)=410.732    |
 | E(IMPR)=92.913     E(VDW )=14.963     E(CDIH)=35.022     E(NOE )=24.779     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1669.420        E(kin)=799.366       temperature=996.925    |
 | Etotal =870.054    grad(E)=93.964     E(BOND)=297.204    E(ANGL)=406.532    |
 | E(IMPR)=88.741     E(VDW )=15.112     E(CDIH)=33.187     E(NOE )=29.277     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1695.669        E(kin)=735.752       temperature=917.589    |
 | Etotal =959.917    grad(E)=102.998    E(BOND)=299.972    E(ANGL)=437.741    |
 | E(IMPR)=130.756    E(VDW )=15.279     E(CDIH)=41.449     E(NOE )=34.720     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1680.553        E(kin)=776.554       temperature=968.475    |
 | Etotal =903.999    grad(E)=102.824    E(BOND)=274.740    E(ANGL)=423.789    |
 | E(IMPR)=133.507    E(VDW )=14.876     E(CDIH)=35.442     E(NOE )=21.646     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1681.235        E(kin)=796.785       temperature=993.706    |
 | Etotal =884.450    grad(E)=102.105    E(BOND)=278.267    E(ANGL)=415.165    |
 | E(IMPR)=128.764    E(VDW )=15.948     E(CDIH)=31.173     E(NOE )=15.133     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1678.226        E(kin)=778.632       temperature=971.067    |
 | Etotal =899.594    grad(E)=103.277    E(BOND)=266.349    E(ANGL)=434.159    |
 | E(IMPR)=121.334    E(VDW )=17.547     E(CDIH)=31.125     E(NOE )=29.079     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1671.423        E(kin)=849.278       temperature=1059.172   |
 | Etotal =822.145    grad(E)=95.254     E(BOND)=288.837    E(ANGL)=358.896    |
 | E(IMPR)=101.184    E(VDW )=17.250     E(CDIH)=34.706     E(NOE )=21.274     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1709.245        E(kin)=785.506       temperature=979.640    |
 | Etotal =923.738    grad(E)=106.160    E(BOND)=308.514    E(ANGL)=421.386    |
 | E(IMPR)=111.692    E(VDW )=18.072     E(CDIH)=38.661     E(NOE )=25.414     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1694.663        E(kin)=796.016       temperature=992.747    |
 | Etotal =898.647    grad(E)=102.006    E(BOND)=297.343    E(ANGL)=402.759    |
 | E(IMPR)=113.272    E(VDW )=17.925     E(CDIH)=49.409     E(NOE )=17.938     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1728.173        E(kin)=771.917       temperature=962.692    |
 | Etotal =956.256    grad(E)=105.882    E(BOND)=291.282    E(ANGL)=469.803    |
 | E(IMPR)=110.851    E(VDW )=17.995     E(CDIH)=44.441     E(NOE )=21.884     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1752.820        E(kin)=785.993       temperature=980.247    |
 | Etotal =966.827    grad(E)=105.662    E(BOND)=321.294    E(ANGL)=435.264    |
 | E(IMPR)=122.157    E(VDW )=16.871     E(CDIH)=39.262     E(NOE )=31.979     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1724.612        E(kin)=791.062       temperature=986.568    |
 | Etotal =933.550    grad(E)=102.421    E(BOND)=299.316    E(ANGL)=417.060    |
 | E(IMPR)=115.564    E(VDW )=18.031     E(CDIH)=51.614     E(NOE )=31.964     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1757.949        E(kin)=776.587       temperature=968.517    |
 | Etotal =981.362    grad(E)=106.715    E(BOND)=326.195    E(ANGL)=469.075    |
 | E(IMPR)=95.421     E(VDW )=19.838     E(CDIH)=49.095     E(NOE )=21.737     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1714.286        E(kin)=737.290       temperature=919.508    |
 | Etotal =976.996    grad(E)=105.147    E(BOND)=347.776    E(ANGL)=432.638    |
 | E(IMPR)=114.543    E(VDW )=17.400     E(CDIH)=40.403     E(NOE )=24.237     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1721.922        E(kin)=817.222       temperature=1019.194   |
 | Etotal =904.701    grad(E)=101.058    E(BOND)=281.332    E(ANGL)=433.266    |
 | E(IMPR)=124.153    E(VDW )=15.712     E(CDIH)=31.885     E(NOE )=18.353     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1700.207        E(kin)=833.759       temperature=1039.819   |
 | Etotal =866.447    grad(E)=99.420     E(BOND)=281.881    E(ANGL)=399.370    |
 | E(IMPR)=109.619    E(VDW )=15.522     E(CDIH)=36.436     E(NOE )=23.620     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1695.258        E(kin)=816.668       temperature=1018.504   |
 | Etotal =878.589    grad(E)=98.879     E(BOND)=282.337    E(ANGL)=412.274    |
 | E(IMPR)=112.320    E(VDW )=16.170     E(CDIH)=33.444     E(NOE )=22.044     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1673.094        E(kin)=816.105       temperature=1017.801   |
 | Etotal =856.988    grad(E)=97.220     E(BOND)=270.522    E(ANGL)=410.572    |
 | E(IMPR)=107.261    E(VDW )=14.871     E(CDIH)=23.409     E(NOE )=30.354     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1701.590        E(kin)=781.397       temperature=974.515    |
 | Etotal =920.193    grad(E)=103.457    E(BOND)=278.877    E(ANGL)=453.863    |
 | E(IMPR)=122.306    E(VDW )=13.838     E(CDIH)=27.405     E(NOE )=23.904     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1690.288        E(kin)=827.487       temperature=1031.996   |
 | Etotal =862.801    grad(E)=96.371     E(BOND)=297.696    E(ANGL)=397.728    |
 | E(IMPR)=100.961    E(VDW )=13.871     E(CDIH)=29.110     E(NOE )=23.436     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1706.522        E(kin)=780.455       temperature=973.340    |
 | Etotal =926.068    grad(E)=100.570    E(BOND)=305.436    E(ANGL)=458.332    |
 | E(IMPR)=99.776     E(VDW )=13.985     E(CDIH)=34.232     E(NOE )=14.307     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1684.637        E(kin)=872.101       temperature=1087.636   |
 | Etotal =812.536    grad(E)=93.182     E(BOND)=277.589    E(ANGL)=389.686    |
 | E(IMPR)=84.957     E(VDW )=14.137     E(CDIH)=28.208     E(NOE )=17.959     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1694.143        E(kin)=811.627       temperature=1012.217   |
 | Etotal =882.516    grad(E)=99.237     E(BOND)=323.177    E(ANGL)=414.416    |
 | E(IMPR)=87.310     E(VDW )=15.005     E(CDIH)=28.349     E(NOE )=14.259     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1685.459        E(kin)=834.322       temperature=1040.520   |
 | Etotal =851.137    grad(E)=98.925     E(BOND)=268.953    E(ANGL)=399.987    |
 | E(IMPR)=117.915    E(VDW )=18.238     E(CDIH)=31.118     E(NOE )=14.926     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1706.944        E(kin)=816.826       temperature=1018.700   |
 | Etotal =890.118    grad(E)=101.063    E(BOND)=321.520    E(ANGL)=405.299    |
 | E(IMPR)=89.027     E(VDW )=19.620     E(CDIH)=42.953     E(NOE )=11.700     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1728.842        E(kin)=820.776       temperature=1023.626   |
 | Etotal =908.066    grad(E)=107.214    E(BOND)=300.441    E(ANGL)=429.662    |
 | E(IMPR)=99.910     E(VDW )=20.959     E(CDIH)=40.290     E(NOE )=16.804     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1730.621        E(kin)=831.757       temperature=1037.321   |
 | Etotal =898.865    grad(E)=105.202    E(BOND)=274.661    E(ANGL)=409.598    |
 | E(IMPR)=134.453    E(VDW )=21.902     E(CDIH)=38.573     E(NOE )=19.677     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1735.809        E(kin)=736.074       temperature=917.991    |
 | Etotal =999.735    grad(E)=108.453    E(BOND)=324.572    E(ANGL)=485.958    |
 | E(IMPR)=102.566    E(VDW )=21.699     E(CDIH)=39.254     E(NOE )=25.686     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1744.163        E(kin)=729.723       temperature=910.070    |
 | Etotal =1014.440   grad(E)=109.616    E(BOND)=320.719    E(ANGL)=474.797    |
 | E(IMPR)=133.794    E(VDW )=21.266     E(CDIH)=42.121     E(NOE )=21.743     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1712.688        E(kin)=802.642       temperature=1001.011   |
 | Etotal =910.046    grad(E)=102.003    E(BOND)=251.499    E(ANGL)=449.002    |
 | E(IMPR)=134.204    E(VDW )=21.416     E(CDIH)=36.007     E(NOE )=17.919     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1702.076        E(kin)=842.437       temperature=1050.641   |
 | Etotal =859.639    grad(E)=102.906    E(BOND)=287.141    E(ANGL)=406.130    |
 | E(IMPR)=99.735     E(VDW )=21.944     E(CDIH)=30.620     E(NOE )=14.069     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1711.653        E(kin)=781.315       temperature=974.412    |
 | Etotal =930.339    grad(E)=103.281    E(BOND)=325.491    E(ANGL)=422.875    |
 | E(IMPR)=113.401    E(VDW )=22.069     E(CDIH)=30.606     E(NOE )=15.898     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1697.716        E(kin)=841.728       temperature=1049.756   |
 | Etotal =855.989    grad(E)=97.995     E(BOND)=295.559    E(ANGL)=396.274    |
 | E(IMPR)=100.202    E(VDW )=20.791     E(CDIH)=31.747     E(NOE )=11.415     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1693.909        E(kin)=839.845       temperature=1047.408   |
 | Etotal =854.064    grad(E)=93.341     E(BOND)=237.679    E(ANGL)=458.731    |
 | E(IMPR)=88.534     E(VDW )=18.981     E(CDIH)=32.745     E(NOE )=17.394     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1728.414        E(kin)=761.136       temperature=949.247    |
 | Etotal =967.278    grad(E)=101.757    E(BOND)=340.477    E(ANGL)=422.985    |
 | E(IMPR)=121.520    E(VDW )=18.446     E(CDIH)=40.014     E(NOE )=23.837     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1732.312        E(kin)=803.316       temperature=1001.851   |
 | Etotal =928.996    grad(E)=101.033    E(BOND)=286.634    E(ANGL)=431.562    |
 | E(IMPR)=124.901    E(VDW )=16.410     E(CDIH)=46.652     E(NOE )=22.837     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1662.233        E(kin)=803.956       temperature=1002.649   |
 | Etotal =858.277    grad(E)=93.444     E(BOND)=302.777    E(ANGL)=388.599    |
 | E(IMPR)=104.533    E(VDW )=15.504     E(CDIH)=36.789     E(NOE )=10.076     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1683.507        E(kin)=839.853       temperature=1047.419   |
 | Etotal =843.654    grad(E)=94.837     E(BOND)=282.396    E(ANGL)=405.082    |
 | E(IMPR)=83.921     E(VDW )=16.038     E(CDIH)=39.328     E(NOE )=16.889     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1710.699        E(kin)=757.651       temperature=944.900    |
 | Etotal =953.048    grad(E)=101.637    E(BOND)=339.382    E(ANGL)=435.343    |
 | E(IMPR)=109.617    E(VDW )=16.259     E(CDIH)=39.755     E(NOE )=12.691     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1702.650        E(kin)=797.677       temperature=994.819    |
 | Etotal =904.972    grad(E)=99.538     E(BOND)=287.535    E(ANGL)=451.801    |
 | E(IMPR)=83.257     E(VDW )=15.566     E(CDIH)=45.002     E(NOE )=21.812     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1700.001        E(kin)=832.851       temperature=1038.686   |
 | Etotal =867.150    grad(E)=94.948     E(BOND)=318.227    E(ANGL)=373.580    |
 | E(IMPR)=87.582     E(VDW )=15.965     E(CDIH)=44.189     E(NOE )=27.608     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1667.869        E(kin)=872.961       temperature=1088.708   |
 | Etotal =794.908    grad(E)=91.176     E(BOND)=250.383    E(ANGL)=379.860    |
 | E(IMPR)=96.964     E(VDW )=16.737     E(CDIH)=33.813     E(NOE )=17.151     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1666.447        E(kin)=824.922       temperature=1028.797   |
 | Etotal =841.526    grad(E)=89.866     E(BOND)=288.982    E(ANGL)=397.743    |
 | E(IMPR)=87.467     E(VDW )=15.993     E(CDIH)=40.313     E(NOE )=11.028     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1691.501        E(kin)=815.308       temperature=1016.807   |
 | Etotal =876.192    grad(E)=95.766     E(BOND)=267.840    E(ANGL)=411.348    |
 | E(IMPR)=108.699    E(VDW )=15.301     E(CDIH)=43.851     E(NOE )=29.153     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1703.057        E(kin)=795.703       temperature=992.357    |
 | Etotal =907.354    grad(E)=95.229     E(BOND)=252.432    E(ANGL)=456.588    |
 | E(IMPR)=105.555    E(VDW )=15.917     E(CDIH)=45.313     E(NOE )=31.549     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1713.490        E(kin)=816.597       temperature=1018.414   |
 | Etotal =896.893    grad(E)=95.823     E(BOND)=303.199    E(ANGL)=415.465    |
 | E(IMPR)=102.655    E(VDW )=14.048     E(CDIH)=45.955     E(NOE )=15.571     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1706.057        E(kin)=813.604       temperature=1014.682   |
 | Etotal =892.453    grad(E)=99.261     E(BOND)=258.955    E(ANGL)=451.805    |
 | E(IMPR)=93.460     E(VDW )=13.085     E(CDIH)=45.514     E(NOE )=29.634     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1709.844        E(kin)=859.320       temperature=1071.697   |
 | Etotal =850.524    grad(E)=95.978     E(BOND)=293.145    E(ANGL)=388.680    |
 | E(IMPR)=97.625     E(VDW )=12.829     E(CDIH)=43.202     E(NOE )=15.042     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1728.651        E(kin)=792.844       temperature=988.792    |
 | Etotal =935.807    grad(E)=99.885     E(BOND)=324.801    E(ANGL)=414.085    |
 | E(IMPR)=116.949    E(VDW )=13.114     E(CDIH)=51.352     E(NOE )=15.506     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1717.477        E(kin)=800.275       temperature=998.059    |
 | Etotal =917.202    grad(E)=97.779     E(BOND)=308.053    E(ANGL)=417.904    |
 | E(IMPR)=112.099    E(VDW )=13.698     E(CDIH)=44.849     E(NOE )=20.599     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1725.305        E(kin)=798.023       temperature=995.250    |
 | Etotal =927.282    grad(E)=99.223     E(BOND)=301.160    E(ANGL)=431.109    |
 | E(IMPR)=117.794    E(VDW )=13.727     E(CDIH)=43.909     E(NOE )=19.584     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1719.154        E(kin)=786.724       temperature=981.159    |
 | Etotal =932.430    grad(E)=102.208    E(BOND)=319.462    E(ANGL)=430.635    |
 | E(IMPR)=118.554    E(VDW )=13.387     E(CDIH)=35.544     E(NOE )=14.848     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1698.302        E(kin)=814.874       temperature=1016.265   |
 | Etotal =883.428    grad(E)=99.035     E(BOND)=290.141    E(ANGL)=412.755    |
 | E(IMPR)=111.332    E(VDW )=12.671     E(CDIH)=35.400     E(NOE )=21.128     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1702.223        E(kin)=854.917       temperature=1066.205   |
 | Etotal =847.306    grad(E)=96.767     E(BOND)=303.919    E(ANGL)=387.954    |
 | E(IMPR)=99.288     E(VDW )=13.280     E(CDIH)=33.142     E(NOE )=9.722      |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1694.643        E(kin)=783.934       temperature=977.679    |
 | Etotal =910.709    grad(E)=100.555    E(BOND)=296.803    E(ANGL)=439.138    |
 | E(IMPR)=114.511    E(VDW )=14.000     E(CDIH)=31.108     E(NOE )=15.150     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1697.778        E(kin)=814.400       temperature=1015.674   |
 | Etotal =883.379    grad(E)=96.331     E(BOND)=273.395    E(ANGL)=425.660    |
 | E(IMPR)=117.742    E(VDW )=14.294     E(CDIH)=37.378     E(NOE )=14.910     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1679.825        E(kin)=784.605       temperature=978.517    |
 | Etotal =895.220    grad(E)=100.490    E(BOND)=303.577    E(ANGL)=401.318    |
 | E(IMPR)=127.807    E(VDW )=13.931     E(CDIH)=29.477     E(NOE )=19.110     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1696.040        E(kin)=810.066       temperature=1010.269   |
 | Etotal =885.974    grad(E)=101.582    E(BOND)=248.213    E(ANGL)=451.232    |
 | E(IMPR)=121.693    E(VDW )=13.662     E(CDIH)=31.181     E(NOE )=19.993     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1692.555        E(kin)=796.714       temperature=993.618    |
 | Etotal =895.841    grad(E)=100.276    E(BOND)=302.555    E(ANGL)=414.998    |
 | E(IMPR)=111.996    E(VDW )=16.023     E(CDIH)=34.572     E(NOE )=15.698     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1706.796        E(kin)=840.503       temperature=1048.228   |
 | Etotal =866.293    grad(E)=96.133     E(BOND)=288.798    E(ANGL)=393.422    |
 | E(IMPR)=103.509    E(VDW )=15.401     E(CDIH)=31.900     E(NOE )=33.264     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1696.698        E(kin)=816.638       temperature=1018.466   |
 | Etotal =880.060    grad(E)=97.965     E(BOND)=275.048    E(ANGL)=439.811    |
 | E(IMPR)=95.071     E(VDW )=14.558     E(CDIH)=38.921     E(NOE )=16.651     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1681.838        E(kin)=806.794       temperature=1006.189   |
 | Etotal =875.044    grad(E)=93.428     E(BOND)=265.243    E(ANGL)=433.326    |
 | E(IMPR)=103.847    E(VDW )=15.219     E(CDIH)=39.341     E(NOE )=18.068     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1693.594        E(kin)=804.902       temperature=1003.830   |
 | Etotal =888.692    grad(E)=96.493     E(BOND)=298.987    E(ANGL)=419.645    |
 | E(IMPR)=107.153    E(VDW )=15.478     E(CDIH)=37.721     E(NOE )=9.707      |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1692.190        E(kin)=810.869       temperature=1011.271   |
 | Etotal =881.320    grad(E)=95.864     E(BOND)=304.367    E(ANGL)=410.133    |
 | E(IMPR)=98.746     E(VDW )=15.647     E(CDIH)=40.183     E(NOE )=12.245     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1709.399        E(kin)=825.951       temperature=1030.080   |
 | Etotal =883.448    grad(E)=100.205    E(BOND)=271.107    E(ANGL)=412.657    |
 | E(IMPR)=123.329    E(VDW )=14.118     E(CDIH)=43.407     E(NOE )=18.831     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1689.079        E(kin)=804.118       temperature=1002.851   |
 | Etotal =884.961    grad(E)=97.668     E(BOND)=297.044    E(ANGL)=403.856    |
 | E(IMPR)=112.773    E(VDW )=15.451     E(CDIH)=42.226     E(NOE )=13.611     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1706.629        E(kin)=773.717       temperature=964.937    |
 | Etotal =932.912    grad(E)=97.255     E(BOND)=308.628    E(ANGL)=460.761    |
 | E(IMPR)=96.536     E(VDW )=14.946     E(CDIH)=41.838     E(NOE )=10.202     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1712.949        E(kin)=789.672       temperature=984.835    |
 | Etotal =923.277    grad(E)=102.823    E(BOND)=305.837    E(ANGL)=422.372    |
 | E(IMPR)=122.488    E(VDW )=14.763     E(CDIH)=34.767     E(NOE )=23.050     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1719.363        E(kin)=830.531       temperature=1035.792   |
 | Etotal =888.832    grad(E)=99.701     E(BOND)=292.313    E(ANGL)=404.348    |
 | E(IMPR)=124.494    E(VDW )=15.230     E(CDIH)=32.514     E(NOE )=19.933     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1716.226        E(kin)=769.114       temperature=959.197    |
 | Etotal =947.112    grad(E)=105.955    E(BOND)=271.520    E(ANGL)=467.547    |
 | E(IMPR)=140.635    E(VDW )=16.350     E(CDIH)=34.365     E(NOE )=16.694     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1732.425        E(kin)=841.817       temperature=1049.868   |
 | Etotal =890.608    grad(E)=101.020    E(BOND)=288.544    E(ANGL)=397.391    |
 | E(IMPR)=124.212    E(VDW )=16.156     E(CDIH)=38.860     E(NOE )=25.444     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1737.333        E(kin)=797.343       temperature=994.402    |
 | Etotal =939.990    grad(E)=106.850    E(BOND)=283.124    E(ANGL)=462.304    |
 | E(IMPR)=125.630    E(VDW )=13.982     E(CDIH)=31.695     E(NOE )=23.256     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1699.118        E(kin)=796.393       temperature=993.217    |
 | Etotal =902.725    grad(E)=102.756    E(BOND)=268.928    E(ANGL)=436.132    |
 | E(IMPR)=122.643    E(VDW )=12.853     E(CDIH)=34.429     E(NOE )=27.740     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1716.614        E(kin)=789.160       temperature=984.196    |
 | Etotal =927.454    grad(E)=101.907    E(BOND)=310.151    E(ANGL)=431.749    |
 | E(IMPR)=110.006    E(VDW )=13.743     E(CDIH)=42.602     E(NOE )=19.203     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1707.044        E(kin)=778.959       temperature=971.474    |
 | Etotal =928.085    grad(E)=104.924    E(BOND)=279.384    E(ANGL)=437.521    |
 | E(IMPR)=131.403    E(VDW )=13.551     E(CDIH)=41.853     E(NOE )=24.375     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1704.491        E(kin)=800.111       temperature=997.854    |
 | Etotal =904.380    grad(E)=95.158     E(BOND)=276.343    E(ANGL)=447.563    |
 | E(IMPR)=113.107    E(VDW )=14.955     E(CDIH)=33.221     E(NOE )=19.191     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1728.555        E(kin)=767.672       temperature=957.398    |
 | Etotal =960.884    grad(E)=100.271    E(BOND)=303.511    E(ANGL)=441.691    |
 | E(IMPR)=137.398    E(VDW )=16.654     E(CDIH)=39.410     E(NOE )=22.219     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1737.202        E(kin)=826.834       temperature=1031.182   |
 | Etotal =910.368    grad(E)=97.188     E(BOND)=314.392    E(ANGL)=389.966    |
 | E(IMPR)=108.085    E(VDW )=17.318     E(CDIH)=47.200     E(NOE )=33.408     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1703.235        E(kin)=840.482       temperature=1048.202   |
 | Etotal =862.753    grad(E)=96.809     E(BOND)=276.953    E(ANGL)=408.739    |
 | E(IMPR)=97.362     E(VDW )=19.489     E(CDIH)=44.171     E(NOE )=16.039     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1726.615        E(kin)=810.668       temperature=1011.020   |
 | Etotal =915.947    grad(E)=96.660     E(BOND)=283.854    E(ANGL)=420.901    |
 | E(IMPR)=128.475    E(VDW )=20.597     E(CDIH)=43.681     E(NOE )=18.439     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1732.242        E(kin)=824.089       temperature=1027.758   |
 | Etotal =908.153    grad(E)=98.680     E(BOND)=287.769    E(ANGL)=435.234    |
 | E(IMPR)=93.781     E(VDW )=21.249     E(CDIH)=51.138     E(NOE )=18.982     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1734.252        E(kin)=791.994       temperature=987.732    |
 | Etotal =942.257    grad(E)=100.716    E(BOND)=296.558    E(ANGL)=438.543    |
 | E(IMPR)=122.973    E(VDW )=19.613     E(CDIH)=42.755     E(NOE )=21.816     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1753.865        E(kin)=822.553       temperature=1025.842   |
 | Etotal =931.312    grad(E)=101.854    E(BOND)=310.306    E(ANGL)=449.898    |
 | E(IMPR)=92.407     E(VDW )=19.008     E(CDIH)=35.540     E(NOE )=24.152     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1733.779        E(kin)=768.150       temperature=957.995    |
 | Etotal =965.628    grad(E)=106.680    E(BOND)=343.311    E(ANGL)=428.931    |
 | E(IMPR)=113.968    E(VDW )=17.585     E(CDIH)=35.229     E(NOE )=26.604     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1713.706        E(kin)=799.283       temperature=996.821    |
 | Etotal =914.423    grad(E)=100.723    E(BOND)=314.616    E(ANGL)=426.563    |
 | E(IMPR)=96.595     E(VDW )=16.714     E(CDIH)=40.553     E(NOE )=19.383     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1721.995        E(kin)=766.348       temperature=955.746    |
 | Etotal =955.648    grad(E)=104.200    E(BOND)=282.310    E(ANGL)=478.170    |
 | E(IMPR)=124.571    E(VDW )=16.400     E(CDIH)=39.407     E(NOE )=14.788     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1719.745        E(kin)=797.462       temperature=994.551    |
 | Etotal =922.283    grad(E)=106.843    E(BOND)=287.004    E(ANGL)=427.564    |
 | E(IMPR)=134.276    E(VDW )=15.560     E(CDIH)=40.829     E(NOE )=17.050     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1694.933        E(kin)=806.900       temperature=1006.321   |
 | Etotal =888.033    grad(E)=97.285     E(BOND)=306.106    E(ANGL)=427.496    |
 | E(IMPR)=96.196     E(VDW )=14.510     E(CDIH)=35.216     E(NOE )=8.508      |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1712.593        E(kin)=809.084       temperature=1009.045   |
 | Etotal =903.509    grad(E)=99.641     E(BOND)=274.823    E(ANGL)=458.393    |
 | E(IMPR)=105.977    E(VDW )=14.439     E(CDIH)=33.744     E(NOE )=16.133     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1716.696        E(kin)=810.463       temperature=1010.764   |
 | Etotal =906.233    grad(E)=103.379    E(BOND)=272.068    E(ANGL)=448.859    |
 | E(IMPR)=112.334    E(VDW )=13.976     E(CDIH)=31.696     E(NOE )=27.301     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1711.595        E(kin)=838.799       temperature=1046.103   |
 | Etotal =872.797    grad(E)=97.983     E(BOND)=320.588    E(ANGL)=414.850    |
 | E(IMPR)=74.274     E(VDW )=14.149     E(CDIH)=35.675     E(NOE )=13.260     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1707.984        E(kin)=819.980       temperature=1022.633   |
 | Etotal =888.005    grad(E)=96.311     E(BOND)=309.415    E(ANGL)=406.893    |
 | E(IMPR)=93.434     E(VDW )=14.266     E(CDIH)=41.064     E(NOE )=22.934     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1725.658        E(kin)=800.382       temperature=998.192    |
 | Etotal =925.277    grad(E)=105.022    E(BOND)=315.923    E(ANGL)=409.605    |
 | E(IMPR)=135.488    E(VDW )=15.204     E(CDIH)=36.836     E(NOE )=12.221     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1719.799        E(kin)=816.603       temperature=1018.422   |
 | Etotal =903.196    grad(E)=96.771     E(BOND)=313.627    E(ANGL)=386.269    |
 | E(IMPR)=124.973    E(VDW )=14.713     E(CDIH)=39.388     E(NOE )=24.226     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1707.980        E(kin)=810.762       temperature=1011.138   |
 | Etotal =897.218    grad(E)=99.157     E(BOND)=319.083    E(ANGL)=389.270    |
 | E(IMPR)=126.248    E(VDW )=15.181     E(CDIH)=35.918     E(NOE )=11.517     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1712.663        E(kin)=825.279       temperature=1029.242   |
 | Etotal =887.384    grad(E)=100.698    E(BOND)=329.839    E(ANGL)=399.420    |
 | E(IMPR)=87.832     E(VDW )=16.212     E(CDIH)=36.536     E(NOE )=17.547     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1727.184        E(kin)=854.258       temperature=1065.383   |
 | Etotal =872.926    grad(E)=100.568    E(BOND)=289.368    E(ANGL)=386.018    |
 | E(IMPR)=123.265    E(VDW )=19.768     E(CDIH)=33.913     E(NOE )=20.595     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1716.883        E(kin)=811.626       temperature=1012.215   |
 | Etotal =905.257    grad(E)=102.858    E(BOND)=312.550    E(ANGL)=382.856    |
 | E(IMPR)=141.976    E(VDW )=22.073     E(CDIH)=32.310     E(NOE )=13.493     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3005.862        E(kin)=793.197       temperature=989.231    |
 | Etotal =2212.665   grad(E)=121.050    E(BOND)=313.838    E(ANGL)=423.768    |
 | E(IMPR)=123.278    E(VDW )=17.996     E(CDIH)=1315.779   E(NOE )=18.006     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1639.088        E(kin)=797.766       temperature=994.930    |
 | Etotal =841.322    grad(E)=76.410     E(BOND)=209.402    E(ANGL)=401.064    |
 | E(IMPR)=97.473     E(VDW )=13.356     E(CDIH)=54.112     E(NOE )=65.917     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04729     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1643.669        E(kin)=797.766       temperature=994.930    |
 | Etotal =845.902    grad(E)=76.409     E(BOND)=209.402    E(ANGL)=401.064    |
 | E(IMPR)=97.473     E(VDW )=17.936     E(CDIH)=54.112     E(NOE )=65.917     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1536.553        E(kin)=754.955       temperature=941.538    |
 | Etotal =781.599    grad(E)=75.331     E(BOND)=168.832    E(ANGL)=356.884    |
 | E(IMPR)=80.687     E(VDW )=24.203     E(CDIH)=60.757     E(NOE )=90.234     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04615     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1545.078        E(kin)=754.955       temperature=941.538    |
 | Etotal =790.123    grad(E)=75.333     E(BOND)=168.832    E(ANGL)=356.884    |
 | E(IMPR)=80.687     E(VDW )=32.728     E(CDIH)=60.757     E(NOE )=90.234     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1487.734        E(kin)=687.413       temperature=857.303    |
 | Etotal =800.321    grad(E)=78.105     E(BOND)=226.113    E(ANGL)=356.600    |
 | E(IMPR)=87.821     E(VDW )=42.849     E(CDIH)=39.293     E(NOE )=47.645     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00859     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1503.530        E(kin)=687.413       temperature=857.303    |
 | Etotal =816.117    grad(E)=78.103     E(BOND)=226.113    E(ANGL)=356.600    |
 | E(IMPR)=87.821     E(VDW )=58.645     E(CDIH)=39.293     E(NOE )=47.645     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1369.524        E(kin)=625.483       temperature=780.068    |
 | Etotal =744.041    grad(E)=80.888     E(BOND)=200.127    E(ANGL)=349.567    |
 | E(IMPR)=78.155     E(VDW )=18.171     E(CDIH)=25.348     E(NOE )=72.673     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975085     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1375.409        E(kin)=625.483       temperature=780.068    |
 | Etotal =749.926    grad(E)=80.893     E(BOND)=200.127    E(ANGL)=349.567    |
 | E(IMPR)=78.155     E(VDW )=24.056     E(CDIH)=25.348     E(NOE )=72.673     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1289.779        E(kin)=603.824       temperature=753.056    |
 | Etotal =685.955    grad(E)=76.760     E(BOND)=171.213    E(ANGL)=324.574    |
 | E(IMPR)=76.880     E(VDW )=27.526     E(CDIH)=32.866     E(NOE )=52.896     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00407     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1298.444        E(kin)=603.824       temperature=753.056    |
 | Etotal =694.620    grad(E)=76.764     E(BOND)=171.213    E(ANGL)=324.574    |
 | E(IMPR)=76.880     E(VDW )=36.191     E(CDIH)=32.866     E(NOE )=52.896     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1275.913        E(kin)=571.656       temperature=712.938    |
 | Etotal =704.257    grad(E)=75.612     E(BOND)=211.871    E(ANGL)=288.975    |
 | E(IMPR)=70.214     E(VDW )=36.735     E(CDIH)=18.554     E(NOE )=77.909     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01848     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1287.946        E(kin)=571.656       temperature=712.938    |
 | Etotal =716.290    grad(E)=75.621     E(BOND)=211.871    E(ANGL)=288.975    |
 | E(IMPR)=70.214     E(VDW )=48.767     E(CDIH)=18.554     E(NOE )=77.909     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1108.152        E(kin)=512.290       temperature=638.900    |
 | Etotal =595.862    grad(E)=68.052     E(BOND)=165.129    E(ANGL)=278.763    |
 | E(IMPR)=56.691     E(VDW )=29.186     E(CDIH)=25.193     E(NOE )=40.900     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982923     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1116.935        E(kin)=512.290       temperature=638.900    |
 | Etotal =604.645    grad(E)=68.059     E(BOND)=165.129    E(ANGL)=278.763    |
 | E(IMPR)=56.691     E(VDW )=37.969     E(CDIH)=25.193     E(NOE )=40.900     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1068.310        E(kin)=498.231       temperature=621.366    |
 | Etotal =570.079    grad(E)=71.387     E(BOND)=137.472    E(ANGL)=265.737    |
 | E(IMPR)=57.986     E(VDW )=24.341     E(CDIH)=14.090     E(NOE )=70.454     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03561     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1074.641        E(kin)=498.231       temperature=621.366    |
 | Etotal =576.410    grad(E)=71.396     E(BOND)=137.472    E(ANGL)=265.737    |
 | E(IMPR)=57.986     E(VDW )=30.671     E(CDIH)=14.090     E(NOE )=70.454     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=977.069         E(kin)=448.515       temperature=559.363    |
 | Etotal =528.554    grad(E)=67.522     E(BOND)=154.468    E(ANGL)=221.087    |
 | E(IMPR)=49.421     E(VDW )=35.945     E(CDIH)=25.674     E(NOE )=41.958     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01702     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=986.976         E(kin)=448.515       temperature=559.363    |
 | Etotal =538.461    grad(E)=67.539     E(BOND)=154.468    E(ANGL)=221.087    |
 | E(IMPR)=49.421     E(VDW )=45.852     E(CDIH)=25.674     E(NOE )=41.958     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=904.745         E(kin)=401.476       temperature=500.699    |
 | Etotal =503.268    grad(E)=65.363     E(BOND)=139.610    E(ANGL)=201.017    |
 | E(IMPR)=58.918     E(VDW )=29.755     E(CDIH)=22.082     E(NOE )=51.886     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00140     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=911.437         E(kin)=401.476       temperature=500.699    |
 | Etotal =509.961    grad(E)=65.378     E(BOND)=139.610    E(ANGL)=201.017    |
 | E(IMPR)=58.918     E(VDW )=36.447     E(CDIH)=22.082     E(NOE )=51.886     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=816.545         E(kin)=383.813       temperature=478.670    |
 | Etotal =432.732    grad(E)=62.801     E(BOND)=117.151    E(ANGL)=172.998    |
 | E(IMPR)=47.549     E(VDW )=23.049     E(CDIH)=15.555     E(NOE )=56.430     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06371     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=820.664         E(kin)=383.813       temperature=478.670    |
 | Etotal =436.851    grad(E)=62.809     E(BOND)=117.151    E(ANGL)=172.998    |
 | E(IMPR)=47.549     E(VDW )=27.167     E(CDIH)=15.555     E(NOE )=56.430     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=747.065         E(kin)=336.155       temperature=419.234    |
 | Etotal =410.910    grad(E)=60.118     E(BOND)=93.116     E(ANGL)=168.919    |
 | E(IMPR)=50.541     E(VDW )=23.104     E(CDIH)=13.526     E(NOE )=61.703     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04808     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=750.429         E(kin)=336.155       temperature=419.234    |
 | Etotal =414.274    grad(E)=60.140     E(BOND)=93.116     E(ANGL)=168.919    |
 | E(IMPR)=50.541     E(VDW )=26.468     E(CDIH)=13.526     E(NOE )=61.703     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=679.026         E(kin)=279.156       temperature=348.148    |
 | Etotal =399.870    grad(E)=59.394     E(BOND)=97.917     E(ANGL)=166.314    |
 | E(IMPR)=43.686     E(VDW )=24.130     E(CDIH)=13.013     E(NOE )=54.811     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994709     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=683.116         E(kin)=279.156       temperature=348.148    |
 | Etotal =403.960    grad(E)=59.414     E(BOND)=97.917     E(ANGL)=166.314    |
 | E(IMPR)=43.686     E(VDW )=28.220     E(CDIH)=13.013     E(NOE )=54.811     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=588.085         E(kin)=241.598       temperature=301.308    |
 | Etotal =346.487    grad(E)=54.026     E(BOND)=84.529     E(ANGL)=129.980    |
 | E(IMPR)=34.665     E(VDW )=22.288     E(CDIH)=17.348     E(NOE )=57.676     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00436     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=590.726         E(kin)=241.598       temperature=301.308    |
 | Etotal =349.128    grad(E)=54.049     E(BOND)=84.529     E(ANGL)=129.980    |
 | E(IMPR)=34.665     E(VDW )=24.930     E(CDIH)=17.348     E(NOE )=57.676     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=511.816         E(kin)=194.921       temperature=243.094    |
 | Etotal =316.895    grad(E)=51.122     E(BOND)=75.384     E(ANGL)=116.585    |
 | E(IMPR)=30.134     E(VDW )=14.057     E(CDIH)=17.686     E(NOE )=63.049     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972377     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=511.354         E(kin)=194.921       temperature=243.094    |
 | Etotal =316.434    grad(E)=51.121     E(BOND)=75.384     E(ANGL)=116.585    |
 | E(IMPR)=30.134     E(VDW )=13.595     E(CDIH)=17.686     E(NOE )=63.049     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=431.854         E(kin)=168.344       temperature=209.949    |
 | Etotal =263.510    grad(E)=45.262     E(BOND)=64.646     E(ANGL)=91.162     |
 | E(IMPR)=21.962     E(VDW )=10.828     E(CDIH)=11.800     E(NOE )=63.112     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04975     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=430.991         E(kin)=168.344       temperature=209.949    |
 | Etotal =262.647    grad(E)=45.266     E(BOND)=64.646     E(ANGL)=91.162     |
 | E(IMPR)=21.962     E(VDW )=9.964      E(CDIH)=11.800     E(NOE )=63.112     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=342.705         E(kin)=109.709       temperature=136.823    |
 | Etotal =232.997    grad(E)=40.141     E(BOND)=53.501     E(ANGL)=80.756     |
 | E(IMPR)=17.793     E(VDW )=12.368     E(CDIH)=13.508     E(NOE )=55.071     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.912151     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=342.110         E(kin)=109.709       temperature=136.823    |
 | Etotal =232.401    grad(E)=40.115     E(BOND)=53.501     E(ANGL)=80.756     |
 | E(IMPR)=17.793     E(VDW )=11.773     E(CDIH)=13.508     E(NOE )=55.071     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=260.242         E(kin)=86.587        temperature=107.987    |
 | Etotal =173.655    grad(E)=32.010     E(BOND)=31.220     E(ANGL)=53.268     |
 | E(IMPR)=12.967     E(VDW )=3.200      E(CDIH)=10.814     E(NOE )=62.186     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.07987     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =133.231    grad(E)=3.177      E(BOND)=5.247      E(ANGL)=21.880     |
 | E(IMPR)=4.445      E(VDW )=29.127     E(CDIH)=9.967      E(NOE )=62.565     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.804    grad(E)=1.970      E(BOND)=4.833      E(ANGL)=21.351     |
 | E(IMPR)=3.448      E(VDW )=25.450     E(CDIH)=9.455      E(NOE )=63.268     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =125.829    grad(E)=1.265      E(BOND)=4.855      E(ANGL)=21.223     |
 | E(IMPR)=2.947      E(VDW )=24.006     E(CDIH)=9.093      E(NOE )=63.706     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.581    grad(E)=1.875      E(BOND)=4.928      E(ANGL)=20.805     |
 | E(IMPR)=3.066      E(VDW )=23.250     E(CDIH)=9.532      E(NOE )=62.999     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0001 -----------------------
 | Etotal =122.995    grad(E)=1.436      E(BOND)=4.678      E(ANGL)=19.592     |
 | E(IMPR)=3.137      E(VDW )=22.488     E(CDIH)=10.299     E(NOE )=62.801     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.569    grad(E)=1.028      E(BOND)=4.593      E(ANGL)=19.414     |
 | E(IMPR)=3.052      E(VDW )=21.853     E(CDIH)=10.153     E(NOE )=62.504     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.351    grad(E)=1.247      E(BOND)=4.258      E(ANGL)=19.816     |
 | E(IMPR)=2.950      E(VDW )=20.345     E(CDIH)=10.365     E(NOE )=62.618     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.107    grad(E)=1.013      E(BOND)=4.000      E(ANGL)=19.801     |
 | E(IMPR)=2.961      E(VDW )=18.991     E(CDIH)=10.827     E(NOE )=62.526     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.260    grad(E)=1.011      E(BOND)=3.824      E(ANGL)=19.711     |
 | E(IMPR)=2.876      E(VDW )=19.387     E(CDIH)=10.790     E(NOE )=61.671     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.322    grad(E)=1.030      E(BOND)=3.988      E(ANGL)=19.658     |
 | E(IMPR)=2.875      E(VDW )=19.042     E(CDIH)=11.030     E(NOE )=60.730     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.725    grad(E)=0.846      E(BOND)=3.864      E(ANGL)=19.730     |
 | E(IMPR)=2.835      E(VDW )=18.724     E(CDIH)=11.203     E(NOE )=60.368     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.211    grad(E)=0.555      E(BOND)=3.838      E(ANGL)=19.970     |
 | E(IMPR)=2.838      E(VDW )=18.445     E(CDIH)=10.948     E(NOE )=60.172     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.884    grad(E)=0.593      E(BOND)=3.826      E(ANGL)=19.812     |
 | E(IMPR)=2.889      E(VDW )=18.456     E(CDIH)=10.992     E(NOE )=59.909     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.534    grad(E)=0.649      E(BOND)=3.819      E(ANGL)=19.363     |
 | E(IMPR)=2.838      E(VDW )=18.413     E(CDIH)=11.043     E(NOE )=60.059     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.304    grad(E)=0.452      E(BOND)=3.712      E(ANGL)=19.030     |
 | E(IMPR)=2.873      E(VDW )=18.627     E(CDIH)=10.926     E(NOE )=60.134     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.099    grad(E)=0.364      E(BOND)=3.778      E(ANGL)=19.028     |
 | E(IMPR)=2.885      E(VDW )=18.391     E(CDIH)=10.837     E(NOE )=60.180     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.981    grad(E)=0.337      E(BOND)=3.784      E(ANGL)=19.119     |
 | E(IMPR)=2.882      E(VDW )=18.313     E(CDIH)=10.740     E(NOE )=60.142     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.873    grad(E)=0.333      E(BOND)=3.840      E(ANGL)=19.276     |
 | E(IMPR)=2.877      E(VDW )=18.082     E(CDIH)=10.663     E(NOE )=60.135     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.748    grad(E)=0.423      E(BOND)=3.866      E(ANGL)=19.365     |
 | E(IMPR)=2.923      E(VDW )=17.985     E(CDIH)=10.715     E(NOE )=59.894     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.572    grad(E)=0.408      E(BOND)=3.836      E(ANGL)=19.602     |
 | E(IMPR)=2.992      E(VDW )=17.726     E(CDIH)=10.684     E(NOE )=59.732     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.403    grad(E)=0.467      E(BOND)=3.921      E(ANGL)=19.681     |
 | E(IMPR)=2.966      E(VDW )=17.536     E(CDIH)=10.626     E(NOE )=59.674     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.196    grad(E)=0.416      E(BOND)=3.930      E(ANGL)=19.731     |
 | E(IMPR)=3.052      E(VDW )=17.396     E(CDIH)=10.875     E(NOE )=59.211     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.988    grad(E)=0.568      E(BOND)=3.818      E(ANGL)=19.355     |
 | E(IMPR)=3.060      E(VDW )=17.415     E(CDIH)=11.036     E(NOE )=59.305     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.735    grad(E)=0.569      E(BOND)=3.714      E(ANGL)=19.246     |
 | E(IMPR)=3.018      E(VDW )=17.324     E(CDIH)=11.049     E(NOE )=59.385     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.495    grad(E)=0.566      E(BOND)=3.711      E(ANGL)=19.233     |
 | E(IMPR)=3.043      E(VDW )=17.284     E(CDIH)=10.970     E(NOE )=59.256     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.273    grad(E)=0.395      E(BOND)=3.722      E(ANGL)=19.244     |
 | E(IMPR)=3.008      E(VDW )=17.187     E(CDIH)=10.964     E(NOE )=59.147     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.119    grad(E)=0.391      E(BOND)=3.705      E(ANGL)=19.281     |
 | E(IMPR)=3.002      E(VDW )=17.088     E(CDIH)=10.952     E(NOE )=59.089     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.026    grad(E)=0.291      E(BOND)=3.721      E(ANGL)=19.310     |
 | E(IMPR)=2.994      E(VDW )=17.026     E(CDIH)=11.147     E(NOE )=58.829     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.941    grad(E)=0.336      E(BOND)=3.792      E(ANGL)=19.310     |
 | E(IMPR)=3.015      E(VDW )=17.022     E(CDIH)=11.274     E(NOE )=58.529     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.868    grad(E)=0.256      E(BOND)=3.804      E(ANGL)=19.304     |
 | E(IMPR)=2.991      E(VDW )=17.035     E(CDIH)=11.260     E(NOE )=58.474     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.747    grad(E)=0.365      E(BOND)=3.786      E(ANGL)=19.231     |
 | E(IMPR)=2.983      E(VDW )=17.285     E(CDIH)=11.271     E(NOE )=58.192     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.632    grad(E)=0.314      E(BOND)=3.887      E(ANGL)=19.215     |
 | E(IMPR)=2.999      E(VDW )=17.245     E(CDIH)=11.633     E(NOE )=57.653     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.532    grad(E)=0.360      E(BOND)=3.785      E(ANGL)=19.304     |
 | E(IMPR)=3.012      E(VDW )=17.239     E(CDIH)=11.792     E(NOE )=57.399     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.428    grad(E)=0.358      E(BOND)=3.736      E(ANGL)=19.315     |
 | E(IMPR)=2.994      E(VDW )=17.108     E(CDIH)=11.822     E(NOE )=57.453     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.329    grad(E)=0.299      E(BOND)=3.713      E(ANGL)=19.321     |
 | E(IMPR)=2.997      E(VDW )=17.150     E(CDIH)=11.741     E(NOE )=57.408     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.245    grad(E)=0.312      E(BOND)=3.757      E(ANGL)=19.435     |
 | E(IMPR)=2.959      E(VDW )=17.134     E(CDIH)=11.660     E(NOE )=57.299     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.124    grad(E)=0.464      E(BOND)=3.761      E(ANGL)=19.398     |
 | E(IMPR)=3.025      E(VDW )=17.103     E(CDIH)=11.787     E(NOE )=57.051     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.969    grad(E)=0.310      E(BOND)=3.825      E(ANGL)=19.500     |
 | E(IMPR)=3.146      E(VDW )=17.103     E(CDIH)=12.175     E(NOE )=56.220     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.840    grad(E)=0.400      E(BOND)=3.907      E(ANGL)=19.587     |
 | E(IMPR)=3.140      E(VDW )=17.041     E(CDIH)=12.202     E(NOE )=55.964     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.699    grad(E)=0.463      E(BOND)=3.905      E(ANGL)=19.717     |
 | E(IMPR)=3.058      E(VDW )=17.038     E(CDIH)=12.101     E(NOE )=55.881     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.065 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.065  E(NOE)=  40.733

 NOEPRI: RMS diff. =   0.082,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.082,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.823146E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.343  Energy=    0.014 C=    1.000 Equil=  -70.065 Delta=   -6.722
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.983  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.779
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.877
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.87677     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.378904E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.511
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.510882     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.375
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.374699     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_13.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_13.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  465919948.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.15280     -0.03768      0.11017
         ang. mom. [amu A/ps]  :  -2617.83679  58274.77383 -28934.09068
         kin. ener. [Kcal/mol] :      1.18632
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1579.849        E(kin)=800.321       temperature=998.116    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2011.456        E(kin)=809.776       temperature=1009.908   |
 | Etotal =1201.680   grad(E)=59.235     E(BOND)=224.974    E(ANGL)=420.188    |
 | E(IMPR)=107.157    E(VDW )=11.225     E(CDIH)=151.428    E(NOE )=286.708    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1853.880        E(kin)=855.456       temperature=1066.877   |
 | Etotal =998.425    grad(E)=54.590     E(BOND)=191.039    E(ANGL)=335.850    |
 | E(IMPR)=98.456     E(VDW )=14.566     E(CDIH)=112.852    E(NOE )=245.661    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1808.776        E(kin)=831.147       temperature=1036.560   |
 | Etotal =977.630    grad(E)=56.886     E(BOND)=225.244    E(ANGL)=382.727    |
 | E(IMPR)=86.975     E(VDW )=18.242     E(CDIH)=89.197     E(NOE )=175.244    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1768.392        E(kin)=800.165       temperature=997.921    |
 | Etotal =968.227    grad(E)=55.844     E(BOND)=188.633    E(ANGL)=380.182    |
 | E(IMPR)=110.610    E(VDW )=17.384     E(CDIH)=79.926     E(NOE )=191.493    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1765.111        E(kin)=808.794       temperature=1008.683   |
 | Etotal =956.317    grad(E)=56.986     E(BOND)=209.678    E(ANGL)=362.048    |
 | E(IMPR)=83.596     E(VDW )=17.785     E(CDIH)=99.411     E(NOE )=183.799    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1720.809        E(kin)=801.340       temperature=999.387    |
 | Etotal =919.469    grad(E)=54.747     E(BOND)=195.010    E(ANGL)=349.275    |
 | E(IMPR)=60.244     E(VDW )=20.988     E(CDIH)=88.270     E(NOE )=205.682    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1741.245        E(kin)=800.263       temperature=998.044    |
 | Etotal =940.982    grad(E)=58.116     E(BOND)=191.710    E(ANGL)=348.396    |
 | E(IMPR)=74.339     E(VDW )=22.961     E(CDIH)=95.463     E(NOE )=208.113    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1778.880        E(kin)=794.813       temperature=991.247    |
 | Etotal =984.067    grad(E)=60.911     E(BOND)=234.668    E(ANGL)=371.638    |
 | E(IMPR)=80.732     E(VDW )=21.589     E(CDIH)=80.990     E(NOE )=194.450    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1752.834        E(kin)=813.519       temperature=1014.576   |
 | Etotal =939.315    grad(E)=56.128     E(BOND)=206.281    E(ANGL)=389.624    |
 | E(IMPR)=63.141     E(VDW )=20.372     E(CDIH)=66.473     E(NOE )=193.424    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1768.353        E(kin)=777.546       temperature=969.712    |
 | Etotal =990.807    grad(E)=58.161     E(BOND)=220.359    E(ANGL)=400.281    |
 | E(IMPR)=85.486     E(VDW )=17.077     E(CDIH)=75.965     E(NOE )=191.640    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1802.964        E(kin)=781.733       temperature=974.934    |
 | Etotal =1021.232   grad(E)=56.309     E(BOND)=218.016    E(ANGL)=417.849    |
 | E(IMPR)=102.401    E(VDW )=17.255     E(CDIH)=72.349     E(NOE )=193.361    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1733.528        E(kin)=823.771       temperature=1027.362   |
 | Etotal =909.757    grad(E)=56.001     E(BOND)=218.090    E(ANGL)=353.900    |
 | E(IMPR)=93.422     E(VDW )=17.010     E(CDIH)=58.896     E(NOE )=168.439    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1712.393        E(kin)=843.171       temperature=1051.556   |
 | Etotal =869.222    grad(E)=56.123     E(BOND)=192.837    E(ANGL)=340.638    |
 | E(IMPR)=76.556     E(VDW )=15.349     E(CDIH)=83.048     E(NOE )=160.793    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1693.903        E(kin)=798.229       temperature=995.507    |
 | Etotal =895.674    grad(E)=56.624     E(BOND)=192.191    E(ANGL)=351.243    |
 | E(IMPR)=84.944     E(VDW )=15.555     E(CDIH)=98.990     E(NOE )=152.753    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1731.711        E(kin)=808.615       temperature=1008.460   |
 | Etotal =923.096    grad(E)=57.309     E(BOND)=192.864    E(ANGL)=406.681    |
 | E(IMPR)=79.144     E(VDW )=15.034     E(CDIH)=94.604     E(NOE )=134.770    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1685.728        E(kin)=803.583       temperature=1002.185   |
 | Etotal =882.144    grad(E)=56.086     E(BOND)=218.031    E(ANGL)=339.772    |
 | E(IMPR)=68.202     E(VDW )=12.906     E(CDIH)=99.332     E(NOE )=143.901    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1724.986        E(kin)=774.645       temperature=966.095    |
 | Etotal =950.340    grad(E)=58.950     E(BOND)=219.865    E(ANGL)=381.128    |
 | E(IMPR)=110.459    E(VDW )=12.583     E(CDIH)=119.778    E(NOE )=106.528    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1703.402        E(kin)=807.694       temperature=1007.311   |
 | Etotal =895.708    grad(E)=58.434     E(BOND)=213.912    E(ANGL)=384.746    |
 | E(IMPR)=79.486     E(VDW )=14.745     E(CDIH)=93.311     E(NOE )=109.507    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1624.296        E(kin)=813.541       temperature=1014.603   |
 | Etotal =810.756    grad(E)=56.648     E(BOND)=189.890    E(ANGL)=370.759    |
 | E(IMPR)=75.829     E(VDW )=17.544     E(CDIH)=115.553    E(NOE )=41.181     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1670.162        E(kin)=827.181       temperature=1031.614   |
 | Etotal =842.981    grad(E)=56.287     E(BOND)=202.601    E(ANGL)=365.522    |
 | E(IMPR)=95.514     E(VDW )=21.076     E(CDIH)=112.616    E(NOE )=45.652     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1667.452        E(kin)=793.393       temperature=989.476    |
 | Etotal =874.059    grad(E)=55.997     E(BOND)=214.913    E(ANGL)=414.901    |
 | E(IMPR)=87.979     E(VDW )=25.172     E(CDIH)=92.714     E(NOE )=38.379     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1645.396        E(kin)=837.975       temperature=1045.076   |
 | Etotal =807.421    grad(E)=55.436     E(BOND)=192.020    E(ANGL)=374.990    |
 | E(IMPR)=85.688     E(VDW )=22.850     E(CDIH)=76.037     E(NOE )=55.834     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1575.021        E(kin)=806.993       temperature=1006.437   |
 | Etotal =768.028    grad(E)=54.890     E(BOND)=195.029    E(ANGL)=347.885    |
 | E(IMPR)=94.032     E(VDW )=17.067     E(CDIH)=70.147     E(NOE )=43.868     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1555.322        E(kin)=811.200       temperature=1011.683   |
 | Etotal =744.123    grad(E)=57.122     E(BOND)=196.335    E(ANGL)=330.590    |
 | E(IMPR)=86.431     E(VDW )=18.297     E(CDIH)=51.022     E(NOE )=61.449     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1565.394        E(kin)=826.122       temperature=1030.294   |
 | Etotal =739.272    grad(E)=53.979     E(BOND)=180.501    E(ANGL)=363.238    |
 | E(IMPR)=84.184     E(VDW )=22.253     E(CDIH)=54.480     E(NOE )=34.616     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1527.175        E(kin)=820.474       temperature=1023.250   |
 | Etotal =706.701    grad(E)=54.299     E(BOND)=185.538    E(ANGL)=338.651    |
 | E(IMPR)=76.244     E(VDW )=19.512     E(CDIH)=49.246     E(NOE )=37.511     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1491.363        E(kin)=755.512       temperature=942.233    |
 | Etotal =735.851    grad(E)=58.196     E(BOND)=199.621    E(ANGL)=359.411    |
 | E(IMPR)=76.987     E(VDW )=18.985     E(CDIH)=30.784     E(NOE )=50.063     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1534.052        E(kin)=827.985       temperature=1032.617   |
 | Etotal =706.066    grad(E)=56.113     E(BOND)=209.111    E(ANGL)=315.328    |
 | E(IMPR)=79.129     E(VDW )=18.149     E(CDIH)=37.155     E(NOE )=47.194     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1534.430        E(kin)=776.490       temperature=968.396    |
 | Etotal =757.940    grad(E)=56.030     E(BOND)=223.868    E(ANGL)=339.059    |
 | E(IMPR)=97.001     E(VDW )=19.744     E(CDIH)=33.402     E(NOE )=44.866     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1492.414        E(kin)=780.648       temperature=973.581    |
 | Etotal =711.766    grad(E)=54.754     E(BOND)=163.999    E(ANGL)=359.629    |
 | E(IMPR)=93.227     E(VDW )=18.321     E(CDIH)=34.756     E(NOE )=41.835     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1494.677        E(kin)=807.429       temperature=1006.981   |
 | Etotal =687.248    grad(E)=55.774     E(BOND)=195.426    E(ANGL)=334.899    |
 | E(IMPR)=59.593     E(VDW )=18.895     E(CDIH)=34.590     E(NOE )=43.846     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1565.364        E(kin)=791.934       temperature=987.657    |
 | Etotal =773.430    grad(E)=55.779     E(BOND)=178.245    E(ANGL)=419.119    |
 | E(IMPR)=73.390     E(VDW )=21.389     E(CDIH)=40.066     E(NOE )=41.221     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1572.337        E(kin)=800.059       temperature=997.790    |
 | Etotal =772.278    grad(E)=55.113     E(BOND)=190.819    E(ANGL)=384.440    |
 | E(IMPR)=108.442    E(VDW )=24.693     E(CDIH)=46.612     E(NOE )=17.272     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1609.090        E(kin)=802.778       temperature=1001.180   |
 | Etotal =806.312    grad(E)=57.021     E(BOND)=232.905    E(ANGL)=324.856    |
 | E(IMPR)=102.153    E(VDW )=26.485     E(CDIH)=72.559     E(NOE )=47.354     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1673.819        E(kin)=809.483       temperature=1009.542   |
 | Etotal =864.336    grad(E)=59.329     E(BOND)=249.512    E(ANGL)=378.196    |
 | E(IMPR)=97.180     E(VDW )=30.688     E(CDIH)=71.977     E(NOE )=36.784     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1602.398        E(kin)=809.998       temperature=1010.185   |
 | Etotal =792.399    grad(E)=57.694     E(BOND)=229.366    E(ANGL)=359.979    |
 | E(IMPR)=77.257     E(VDW )=32.113     E(CDIH)=60.666     E(NOE )=33.019     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1560.669        E(kin)=812.014       temperature=1012.699   |
 | Etotal =748.654    grad(E)=57.030     E(BOND)=224.668    E(ANGL)=321.861    |
 | E(IMPR)=72.589     E(VDW )=29.849     E(CDIH)=58.415     E(NOE )=41.271     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1617.608        E(kin)=791.288       temperature=986.850    |
 | Etotal =826.320    grad(E)=56.901     E(BOND)=218.796    E(ANGL)=385.351    |
 | E(IMPR)=88.410     E(VDW )=27.190     E(CDIH)=68.288     E(NOE )=38.286     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1611.670        E(kin)=820.233       temperature=1022.949   |
 | Etotal =791.437    grad(E)=56.496     E(BOND)=204.844    E(ANGL)=378.713    |
 | E(IMPR)=92.032     E(VDW )=27.669     E(CDIH)=61.893     E(NOE )=26.286     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1684.967        E(kin)=819.556       temperature=1022.105   |
 | Etotal =865.411    grad(E)=58.792     E(BOND)=246.092    E(ANGL)=384.977    |
 | E(IMPR)=118.562    E(VDW )=29.430     E(CDIH)=51.653     E(NOE )=34.697     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1634.685        E(kin)=826.797       temperature=1031.135   |
 | Etotal =807.889    grad(E)=57.653     E(BOND)=191.370    E(ANGL)=383.138    |
 | E(IMPR)=99.310     E(VDW )=30.282     E(CDIH)=41.148     E(NOE )=62.640     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1617.989        E(kin)=811.824       temperature=1012.462   |
 | Etotal =806.166    grad(E)=59.301     E(BOND)=194.696    E(ANGL)=404.702    |
 | E(IMPR)=82.881     E(VDW )=33.342     E(CDIH)=42.240     E(NOE )=48.305     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1582.132        E(kin)=784.119       temperature=977.910    |
 | Etotal =798.013    grad(E)=59.667     E(BOND)=226.191    E(ANGL)=359.929    |
 | E(IMPR)=105.644    E(VDW )=37.493     E(CDIH)=40.290     E(NOE )=28.467     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1623.092        E(kin)=770.519       temperature=960.948    |
 | Etotal =852.574    grad(E)=59.210     E(BOND)=217.918    E(ANGL)=407.367    |
 | E(IMPR)=98.051     E(VDW )=38.054     E(CDIH)=53.538     E(NOE )=37.646     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1623.022        E(kin)=730.860       temperature=911.488    |
 | Etotal =892.161    grad(E)=60.210     E(BOND)=264.542    E(ANGL)=400.284    |
 | E(IMPR)=93.431     E(VDW )=39.669     E(CDIH)=46.349     E(NOE )=47.886     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1631.971        E(kin)=859.745       temperature=1072.226   |
 | Etotal =772.226    grad(E)=59.032     E(BOND)=219.923    E(ANGL)=325.795    |
 | E(IMPR)=105.780    E(VDW )=37.246     E(CDIH)=45.411     E(NOE )=38.071     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1648.131        E(kin)=810.336       temperature=1010.606   |
 | Etotal =837.795    grad(E)=60.265     E(BOND)=209.336    E(ANGL)=407.682    |
 | E(IMPR)=103.480    E(VDW )=37.685     E(CDIH)=41.530     E(NOE )=38.082     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1667.088        E(kin)=807.506       temperature=1007.077   |
 | Etotal =859.582    grad(E)=60.470     E(BOND)=259.399    E(ANGL)=396.841    |
 | E(IMPR)=99.273     E(VDW )=34.098     E(CDIH)=58.277     E(NOE )=11.695     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1651.043        E(kin)=793.220       temperature=989.260    |
 | Etotal =857.823    grad(E)=61.346     E(BOND)=265.800    E(ANGL)=369.261    |
 | E(IMPR)=104.979    E(VDW )=30.017     E(CDIH)=60.697     E(NOE )=27.069     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1606.781        E(kin)=818.687       temperature=1021.021   |
 | Etotal =788.094    grad(E)=59.658     E(BOND)=258.415    E(ANGL)=338.414    |
 | E(IMPR)=86.060     E(VDW )=30.803     E(CDIH)=40.661     E(NOE )=33.740     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1605.977        E(kin)=856.246       temperature=1067.863   |
 | Etotal =749.731    grad(E)=57.220     E(BOND)=217.679    E(ANGL)=366.634    |
 | E(IMPR)=79.066     E(VDW )=31.727     E(CDIH)=42.161     E(NOE )=12.465     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1588.711        E(kin)=825.695       temperature=1029.761   |
 | Etotal =763.016    grad(E)=57.949     E(BOND)=245.820    E(ANGL)=346.226    |
 | E(IMPR)=92.934     E(VDW )=28.367     E(CDIH)=33.848     E(NOE )=15.821     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1566.050        E(kin)=741.734       temperature=925.050    |
 | Etotal =824.316    grad(E)=61.869     E(BOND)=230.882    E(ANGL)=394.027    |
 | E(IMPR)=89.555     E(VDW )=27.169     E(CDIH)=50.529     E(NOE )=32.153     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1602.075        E(kin)=851.201       temperature=1061.571   |
 | Etotal =750.874    grad(E)=58.334     E(BOND)=231.540    E(ANGL)=347.699    |
 | E(IMPR)=91.317     E(VDW )=27.102     E(CDIH)=36.614     E(NOE )=16.601     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1548.102        E(kin)=737.952       temperature=920.333    |
 | Etotal =810.150    grad(E)=61.174     E(BOND)=242.638    E(ANGL)=418.744    |
 | E(IMPR)=73.300     E(VDW )=24.487     E(CDIH)=33.161     E(NOE )=17.819     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1558.741        E(kin)=754.379       temperature=940.819    |
 | Etotal =804.362    grad(E)=60.983     E(BOND)=260.856    E(ANGL)=370.822    |
 | E(IMPR)=90.560     E(VDW )=21.928     E(CDIH)=46.796     E(NOE )=13.400     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1559.490        E(kin)=818.983       temperature=1021.390   |
 | Etotal =740.507    grad(E)=59.693     E(BOND)=237.564    E(ANGL)=359.410    |
 | E(IMPR)=70.639     E(VDW )=19.622     E(CDIH)=34.097     E(NOE )=19.174     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1577.182        E(kin)=785.046       temperature=979.066    |
 | Etotal =792.136    grad(E)=60.495     E(BOND)=188.515    E(ANGL)=442.245    |
 | E(IMPR)=76.963     E(VDW )=19.900     E(CDIH)=40.971     E(NOE )=23.543     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1617.921        E(kin)=834.822       temperature=1041.144   |
 | Etotal =783.099    grad(E)=59.062     E(BOND)=230.858    E(ANGL)=385.681    |
 | E(IMPR)=78.898     E(VDW )=19.069     E(CDIH)=50.435     E(NOE )=18.157     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1604.833        E(kin)=809.233       temperature=1009.231   |
 | Etotal =795.600    grad(E)=63.189     E(BOND)=266.824    E(ANGL)=359.678    |
 | E(IMPR)=70.131     E(VDW )=19.049     E(CDIH)=58.423     E(NOE )=21.496     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1591.870        E(kin)=815.120       temperature=1016.573   |
 | Etotal =776.749    grad(E)=62.950     E(BOND)=239.270    E(ANGL)=389.520    |
 | E(IMPR)=84.810     E(VDW )=16.172     E(CDIH)=36.489     E(NOE )=10.488     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1587.116        E(kin)=791.152       temperature=986.682    |
 | Etotal =795.964    grad(E)=60.271     E(BOND)=249.773    E(ANGL)=354.110    |
 | E(IMPR)=105.321    E(VDW )=17.072     E(CDIH)=42.179     E(NOE )=27.508     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1616.997        E(kin)=796.791       temperature=993.713    |
 | Etotal =820.206    grad(E)=61.111     E(BOND)=261.691    E(ANGL)=364.922    |
 | E(IMPR)=98.078     E(VDW )=15.965     E(CDIH)=43.370     E(NOE )=36.180     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1646.976        E(kin)=830.664       temperature=1035.958   |
 | Etotal =816.312    grad(E)=62.450     E(BOND)=251.504    E(ANGL)=365.620    |
 | E(IMPR)=100.080    E(VDW )=14.587     E(CDIH)=39.625     E(NOE )=44.896     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1643.726        E(kin)=794.889       temperature=991.341    |
 | Etotal =848.837    grad(E)=59.421     E(BOND)=212.376    E(ANGL)=431.325    |
 | E(IMPR)=114.981    E(VDW )=15.792     E(CDIH)=27.015     E(NOE )=47.348     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1619.573        E(kin)=778.803       temperature=971.279    |
 | Etotal =840.770    grad(E)=62.858     E(BOND)=234.051    E(ANGL)=416.150    |
 | E(IMPR)=97.221     E(VDW )=16.670     E(CDIH)=39.366     E(NOE )=37.312     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1625.608        E(kin)=801.755       temperature=999.904    |
 | Etotal =823.853    grad(E)=65.322     E(BOND)=255.442    E(ANGL)=401.212    |
 | E(IMPR)=79.624     E(VDW )=16.863     E(CDIH)=31.940     E(NOE )=38.773     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1603.753        E(kin)=841.401       temperature=1049.349   |
 | Etotal =762.352    grad(E)=60.023     E(BOND)=215.040    E(ANGL)=363.530    |
 | E(IMPR)=85.175     E(VDW )=17.112     E(CDIH)=39.025     E(NOE )=42.471     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1594.150        E(kin)=804.795       temperature=1003.696   |
 | Etotal =789.354    grad(E)=60.685     E(BOND)=232.867    E(ANGL)=382.140    |
 | E(IMPR)=86.213     E(VDW )=16.118     E(CDIH)=36.928     E(NOE )=35.089     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1584.885        E(kin)=806.223       temperature=1005.477   |
 | Etotal =778.663    grad(E)=63.891     E(BOND)=267.226    E(ANGL)=359.533    |
 | E(IMPR)=83.616     E(VDW )=16.553     E(CDIH)=32.076     E(NOE )=19.659     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1623.804        E(kin)=791.204       temperature=986.745    |
 | Etotal =832.601    grad(E)=61.503     E(BOND)=246.874    E(ANGL)=388.487    |
 | E(IMPR)=110.277    E(VDW )=14.835     E(CDIH)=44.794     E(NOE )=27.333     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1581.065        E(kin)=759.963       temperature=947.784    |
 | Etotal =821.102    grad(E)=64.381     E(BOND)=264.844    E(ANGL)=368.389    |
 | E(IMPR)=92.997     E(VDW )=15.923     E(CDIH)=52.062     E(NOE )=26.887     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1598.190        E(kin)=782.224       temperature=975.547    |
 | Etotal =815.965    grad(E)=62.960     E(BOND)=278.674    E(ANGL)=360.354    |
 | E(IMPR)=90.158     E(VDW )=16.278     E(CDIH)=42.522     E(NOE )=27.979     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1607.918        E(kin)=851.018       temperature=1061.342   |
 | Etotal =756.900    grad(E)=62.073     E(BOND)=215.998    E(ANGL)=363.688    |
 | E(IMPR)=83.547     E(VDW )=14.369     E(CDIH)=37.118     E(NOE )=42.182     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1601.417        E(kin)=817.805       temperature=1019.921   |
 | Etotal =783.612    grad(E)=60.171     E(BOND)=220.888    E(ANGL)=375.409    |
 | E(IMPR)=86.526     E(VDW )=13.338     E(CDIH)=43.566     E(NOE )=43.885     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1621.254        E(kin)=801.459       temperature=999.536    |
 | Etotal =819.794    grad(E)=58.780     E(BOND)=254.664    E(ANGL)=353.076    |
 | E(IMPR)=114.817    E(VDW )=14.687     E(CDIH)=32.281     E(NOE )=50.268     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1634.207        E(kin)=773.163       temperature=964.246    |
 | Etotal =861.044    grad(E)=60.996     E(BOND)=225.149    E(ANGL)=432.450    |
 | E(IMPR)=98.143     E(VDW )=15.232     E(CDIH)=43.834     E(NOE )=46.236     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1623.400        E(kin)=802.408       temperature=1000.719   |
 | Etotal =820.992    grad(E)=61.187     E(BOND)=219.147    E(ANGL)=406.114    |
 | E(IMPR)=99.781     E(VDW )=15.549     E(CDIH)=52.386     E(NOE )=28.014     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1646.844        E(kin)=836.893       temperature=1043.727   |
 | Etotal =809.951    grad(E)=61.154     E(BOND)=246.143    E(ANGL)=365.324    |
 | E(IMPR)=102.054    E(VDW )=19.001     E(CDIH)=53.360     E(NOE )=24.069     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1623.639        E(kin)=760.338       temperature=948.252    |
 | Etotal =863.300    grad(E)=65.731     E(BOND)=241.207    E(ANGL)=411.810    |
 | E(IMPR)=107.600    E(VDW )=19.330     E(CDIH)=43.959     E(NOE )=39.394     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1635.848        E(kin)=769.246       temperature=959.362    |
 | Etotal =866.602    grad(E)=62.054     E(BOND)=238.145    E(ANGL)=424.434    |
 | E(IMPR)=126.429    E(VDW )=19.137     E(CDIH)=38.327     E(NOE )=20.131     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1610.940        E(kin)=831.941       temperature=1037.551   |
 | Etotal =778.999    grad(E)=60.732     E(BOND)=227.847    E(ANGL)=342.933    |
 | E(IMPR)=108.436    E(VDW )=20.845     E(CDIH)=36.110     E(NOE )=42.828     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1618.347        E(kin)=824.379       temperature=1028.120   |
 | Etotal =793.968    grad(E)=59.221     E(BOND)=241.180    E(ANGL)=347.495    |
 | E(IMPR)=97.645     E(VDW )=22.950     E(CDIH)=40.647     E(NOE )=44.052     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1612.003        E(kin)=842.682       temperature=1050.946   |
 | Etotal =769.321    grad(E)=58.995     E(BOND)=205.654    E(ANGL)=365.311    |
 | E(IMPR)=103.619    E(VDW )=22.536     E(CDIH)=33.357     E(NOE )=38.844     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1645.842        E(kin)=833.588       temperature=1039.605   |
 | Etotal =812.254    grad(E)=62.954     E(BOND)=232.266    E(ANGL)=367.807    |
 | E(IMPR)=111.786    E(VDW )=20.496     E(CDIH)=41.015     E(NOE )=38.884     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1640.085        E(kin)=763.528       temperature=952.230    |
 | Etotal =876.556    grad(E)=61.270     E(BOND)=236.405    E(ANGL)=434.374    |
 | E(IMPR)=105.807    E(VDW )=21.329     E(CDIH)=43.747     E(NOE )=34.894     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1657.187        E(kin)=830.250       temperature=1035.442   |
 | Etotal =826.937    grad(E)=62.676     E(BOND)=284.243    E(ANGL)=351.561    |
 | E(IMPR)=82.371     E(VDW )=21.589     E(CDIH)=47.896     E(NOE )=39.277     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1638.558        E(kin)=808.706       temperature=1008.574   |
 | Etotal =829.851    grad(E)=63.955     E(BOND)=228.245    E(ANGL)=386.191    |
 | E(IMPR)=94.701     E(VDW )=18.589     E(CDIH)=43.172     E(NOE )=58.953     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1628.145        E(kin)=815.379       temperature=1016.895   |
 | Etotal =812.766    grad(E)=60.153     E(BOND)=235.765    E(ANGL)=403.813    |
 | E(IMPR)=82.834     E(VDW )=17.809     E(CDIH)=39.547     E(NOE )=32.998     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1609.777        E(kin)=779.122       temperature=971.678    |
 | Etotal =830.654    grad(E)=62.917     E(BOND)=250.905    E(ANGL)=391.046    |
 | E(IMPR)=87.369     E(VDW )=19.245     E(CDIH)=54.134     E(NOE )=27.955     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1608.807        E(kin)=841.523       temperature=1049.501   |
 | Etotal =767.284    grad(E)=60.326     E(BOND)=192.692    E(ANGL)=406.795    |
 | E(IMPR)=83.484     E(VDW )=19.925     E(CDIH)=43.249     E(NOE )=21.138     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1590.758        E(kin)=816.805       temperature=1018.674   |
 | Etotal =773.953    grad(E)=60.418     E(BOND)=227.442    E(ANGL)=351.790    |
 | E(IMPR)=99.891     E(VDW )=21.337     E(CDIH)=41.069     E(NOE )=32.424     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1601.793        E(kin)=805.827       temperature=1004.983   |
 | Etotal =795.966    grad(E)=63.535     E(BOND)=249.590    E(ANGL)=375.379    |
 | E(IMPR)=81.687     E(VDW )=22.805     E(CDIH)=36.363     E(NOE )=30.142     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1623.680        E(kin)=772.593       temperature=963.535    |
 | Etotal =851.088    grad(E)=64.954     E(BOND)=263.361    E(ANGL)=396.125    |
 | E(IMPR)=81.895     E(VDW )=25.497     E(CDIH)=38.825     E(NOE )=45.385     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1598.726        E(kin)=799.323       temperature=996.871    |
 | Etotal =799.403    grad(E)=62.126     E(BOND)=250.791    E(ANGL)=360.151    |
 | E(IMPR)=73.361     E(VDW )=26.374     E(CDIH)=41.949     E(NOE )=46.778     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1634.818        E(kin)=831.115       temperature=1036.520   |
 | Etotal =803.704    grad(E)=64.988     E(BOND)=261.494    E(ANGL)=363.013    |
 | E(IMPR)=71.890     E(VDW )=25.167     E(CDIH)=43.994     E(NOE )=38.146     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1604.057        E(kin)=814.544       temperature=1015.854   |
 | Etotal =789.513    grad(E)=64.372     E(BOND)=283.254    E(ANGL)=310.535    |
 | E(IMPR)=105.652    E(VDW )=22.747     E(CDIH)=42.716     E(NOE )=24.609     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1594.185        E(kin)=784.494       temperature=978.378    |
 | Etotal =809.690    grad(E)=64.807     E(BOND)=244.116    E(ANGL)=392.518    |
 | E(IMPR)=91.594     E(VDW )=19.194     E(CDIH)=40.450     E(NOE )=21.817     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1616.391        E(kin)=843.908       temperature=1052.476   |
 | Etotal =772.483    grad(E)=61.911     E(BOND)=242.527    E(ANGL)=343.112    |
 | E(IMPR)=94.058     E(VDW )=20.818     E(CDIH)=45.398     E(NOE )=26.571     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1646.369        E(kin)=815.998       temperature=1017.667   |
 | Etotal =830.372    grad(E)=64.756     E(BOND)=253.951    E(ANGL)=371.532    |
 | E(IMPR)=96.317     E(VDW )=19.783     E(CDIH)=48.819     E(NOE )=39.970     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1643.524        E(kin)=782.295       temperature=975.635    |
 | Etotal =861.228    grad(E)=60.327     E(BOND)=255.564    E(ANGL)=400.423    |
 | E(IMPR)=112.096    E(VDW )=21.378     E(CDIH)=45.983     E(NOE )=25.786     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1620.427        E(kin)=774.098       temperature=965.412    |
 | Etotal =846.329    grad(E)=64.177     E(BOND)=266.445    E(ANGL)=360.181    |
 | E(IMPR)=111.502    E(VDW )=22.522     E(CDIH)=45.451     E(NOE )=40.229     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1644.660        E(kin)=817.864       temperature=1019.995   |
 | Etotal =826.796    grad(E)=62.962     E(BOND)=235.220    E(ANGL)=410.614    |
 | E(IMPR)=79.769     E(VDW )=22.925     E(CDIH)=46.474     E(NOE )=31.793     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1652.191        E(kin)=811.065       temperature=1011.515   |
 | Etotal =841.127    grad(E)=61.364     E(BOND)=266.489    E(ANGL)=385.676    |
 | E(IMPR)=86.559     E(VDW )=22.270     E(CDIH)=48.333     E(NOE )=31.799     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1657.020        E(kin)=795.238       temperature=991.776    |
 | Etotal =861.782    grad(E)=64.773     E(BOND)=267.698    E(ANGL)=398.131    |
 | E(IMPR)=92.611     E(VDW )=23.029     E(CDIH)=49.064     E(NOE )=31.250     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1609.279        E(kin)=809.126       temperature=1009.097   |
 | Etotal =800.153    grad(E)=63.036     E(BOND)=248.403    E(ANGL)=373.613    |
 | E(IMPR)=86.503     E(VDW )=21.641     E(CDIH)=44.142     E(NOE )=25.850     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1616.140        E(kin)=782.298       temperature=975.639    |
 | Etotal =833.842    grad(E)=66.648     E(BOND)=283.054    E(ANGL)=368.183    |
 | E(IMPR)=97.859     E(VDW )=21.098     E(CDIH)=37.409     E(NOE )=26.239     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1584.038        E(kin)=836.573       temperature=1043.327   |
 | Etotal =747.465    grad(E)=62.099     E(BOND)=243.984    E(ANGL)=335.423    |
 | E(IMPR)=77.312     E(VDW )=18.150     E(CDIH)=35.917     E(NOE )=36.680     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1567.668        E(kin)=817.425       temperature=1019.447   |
 | Etotal =750.243    grad(E)=64.029     E(BOND)=234.657    E(ANGL)=377.412    |
 | E(IMPR)=69.854     E(VDW )=19.148     E(CDIH)=28.240     E(NOE )=20.933     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1591.158        E(kin)=817.509       temperature=1019.552   |
 | Etotal =773.650    grad(E)=62.317     E(BOND)=215.950    E(ANGL)=379.087    |
 | E(IMPR)=76.849     E(VDW )=20.389     E(CDIH)=39.499     E(NOE )=41.875     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1591.491        E(kin)=809.113       temperature=1009.081   |
 | Etotal =782.378    grad(E)=62.079     E(BOND)=256.909    E(ANGL)=345.437    |
 | E(IMPR)=90.349     E(VDW )=23.013     E(CDIH)=41.259     E(NOE )=25.410     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1627.782        E(kin)=799.676       temperature=997.311    |
 | Etotal =828.106    grad(E)=64.294     E(BOND)=277.088    E(ANGL)=353.366    |
 | E(IMPR)=96.776     E(VDW )=23.832     E(CDIH)=49.575     E(NOE )=27.469     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1648.967        E(kin)=805.034       temperature=1003.994   |
 | Etotal =843.933    grad(E)=65.761     E(BOND)=251.602    E(ANGL)=412.636    |
 | E(IMPR)=74.302     E(VDW )=22.940     E(CDIH)=46.716     E(NOE )=35.737     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1625.016        E(kin)=775.981       temperature=967.760    |
 | Etotal =849.036    grad(E)=66.042     E(BOND)=271.265    E(ANGL)=394.650    |
 | E(IMPR)=87.537     E(VDW )=22.775     E(CDIH)=38.959     E(NOE )=33.851     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1627.654        E(kin)=784.594       temperature=978.502    |
 | Etotal =843.061    grad(E)=63.709     E(BOND)=249.561    E(ANGL)=400.909    |
 | E(IMPR)=85.623     E(VDW )=24.987     E(CDIH)=30.947     E(NOE )=51.033     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1628.419        E(kin)=829.089       temperature=1033.994   |
 | Etotal =799.330    grad(E)=64.332     E(BOND)=238.340    E(ANGL)=390.832    |
 | E(IMPR)=81.539     E(VDW )=24.233     E(CDIH)=33.894     E(NOE )=30.492     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1598.917        E(kin)=803.737       temperature=1002.377   |
 | Etotal =795.180    grad(E)=60.427     E(BOND)=234.213    E(ANGL)=376.656    |
 | E(IMPR)=78.666     E(VDW )=24.359     E(CDIH)=51.825     E(NOE )=29.461     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1607.501        E(kin)=817.622       temperature=1019.693   |
 | Etotal =789.878    grad(E)=63.349     E(BOND)=231.334    E(ANGL)=379.913    |
 | E(IMPR)=73.341     E(VDW )=24.747     E(CDIH)=49.354     E(NOE )=31.189     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1608.294        E(kin)=787.295       temperature=981.871    |
 | Etotal =820.999    grad(E)=62.673     E(BOND)=269.097    E(ANGL)=373.128    |
 | E(IMPR)=77.406     E(VDW )=24.541     E(CDIH)=52.681     E(NOE )=24.146     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1623.842        E(kin)=813.564       temperature=1014.632   |
 | Etotal =810.278    grad(E)=64.981     E(BOND)=243.819    E(ANGL)=405.543    |
 | E(IMPR)=65.840     E(VDW )=23.933     E(CDIH)=52.116     E(NOE )=19.027     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1615.228        E(kin)=814.815       temperature=1016.192   |
 | Etotal =800.413    grad(E)=62.419     E(BOND)=238.235    E(ANGL)=366.874    |
 | E(IMPR)=87.843     E(VDW )=23.182     E(CDIH)=47.358     E(NOE )=36.921     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1597.885        E(kin)=783.351       temperature=976.952    |
 | Etotal =814.534    grad(E)=63.421     E(BOND)=260.067    E(ANGL)=383.118    |
 | E(IMPR)=74.856     E(VDW )=21.637     E(CDIH)=34.000     E(NOE )=40.857     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1596.176        E(kin)=785.685       temperature=979.863    |
 | Etotal =810.492    grad(E)=64.379     E(BOND)=239.005    E(ANGL)=386.555    |
 | E(IMPR)=80.793     E(VDW )=22.393     E(CDIH)=44.053     E(NOE )=37.692     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1612.211        E(kin)=777.418       temperature=969.553    |
 | Etotal =834.793    grad(E)=65.335     E(BOND)=264.940    E(ANGL)=391.413    |
 | E(IMPR)=78.659     E(VDW )=23.184     E(CDIH)=40.462     E(NOE )=36.136     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1602.279        E(kin)=773.132       temperature=964.207    |
 | Etotal =829.148    grad(E)=66.487     E(BOND)=281.411    E(ANGL)=387.156    |
 | E(IMPR)=61.178     E(VDW )=23.526     E(CDIH)=38.288     E(NOE )=37.588     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1603.512        E(kin)=791.690       temperature=987.353    |
 | Etotal =811.821    grad(E)=63.626     E(BOND)=257.029    E(ANGL)=392.753    |
 | E(IMPR)=67.930     E(VDW )=22.800     E(CDIH)=33.711     E(NOE )=37.598     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1637.659        E(kin)=792.947       temperature=988.920    |
 | Etotal =844.712    grad(E)=68.225     E(BOND)=278.321    E(ANGL)=400.329    |
 | E(IMPR)=73.353     E(VDW )=21.814     E(CDIH)=33.892     E(NOE )=37.004     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1631.128        E(kin)=803.069       temperature=1001.544   |
 | Etotal =828.058    grad(E)=61.941     E(BOND)=234.353    E(ANGL)=415.657    |
 | E(IMPR)=93.258     E(VDW )=22.038     E(CDIH)=38.965     E(NOE )=23.788     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1611.752        E(kin)=787.016       temperature=981.523    |
 | Etotal =824.735    grad(E)=66.998     E(BOND)=272.243    E(ANGL)=367.920    |
 | E(IMPR)=92.143     E(VDW )=22.539     E(CDIH)=38.596     E(NOE )=31.295     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1623.728        E(kin)=809.998       temperature=1010.185   |
 | Etotal =813.730    grad(E)=63.760     E(BOND)=241.287    E(ANGL)=409.111    |
 | E(IMPR)=68.954     E(VDW )=21.979     E(CDIH)=40.425     E(NOE )=31.973     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1622.494        E(kin)=789.520       temperature=984.645    |
 | Etotal =832.974    grad(E)=65.026     E(BOND)=259.126    E(ANGL)=375.928    |
 | E(IMPR)=99.619     E(VDW )=21.329     E(CDIH)=36.273     E(NOE )=40.699     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1637.370        E(kin)=749.848       temperature=935.169    |
 | Etotal =887.522    grad(E)=69.848     E(BOND)=284.258    E(ANGL)=400.716    |
 | E(IMPR)=94.768     E(VDW )=20.559     E(CDIH)=36.640     E(NOE )=50.581     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1619.919        E(kin)=820.044       temperature=1022.713   |
 | Etotal =799.875    grad(E)=64.380     E(BOND)=243.092    E(ANGL)=378.442    |
 | E(IMPR)=81.607     E(VDW )=18.841     E(CDIH)=26.399     E(NOE )=51.494     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1624.797        E(kin)=841.157       temperature=1049.044   |
 | Etotal =783.640    grad(E)=64.136     E(BOND)=270.679    E(ANGL)=347.567    |
 | E(IMPR)=88.752     E(VDW )=18.248     E(CDIH)=29.877     E(NOE )=28.518     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1590.577        E(kin)=823.055       temperature=1026.469   |
 | Etotal =767.522    grad(E)=61.213     E(BOND)=221.242    E(ANGL)=374.043    |
 | E(IMPR)=93.496     E(VDW )=16.824     E(CDIH)=31.053     E(NOE )=30.864     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1606.064        E(kin)=802.522       temperature=1000.861   |
 | Etotal =803.542    grad(E)=66.252     E(BOND)=245.444    E(ANGL)=394.333    |
 | E(IMPR)=80.428     E(VDW )=16.271     E(CDIH)=38.249     E(NOE )=28.817     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1622.406        E(kin)=774.326       temperature=965.696    |
 | Etotal =848.080    grad(E)=67.557     E(BOND)=270.572    E(ANGL)=393.440    |
 | E(IMPR)=96.096     E(VDW )=15.390     E(CDIH)=32.036     E(NOE )=40.546     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1613.809        E(kin)=773.805       temperature=965.047    |
 | Etotal =840.004    grad(E)=68.782     E(BOND)=281.066    E(ANGL)=392.929    |
 | E(IMPR)=85.567     E(VDW )=18.347     E(CDIH)=34.318     E(NOE )=27.776     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1612.861        E(kin)=808.674       temperature=1008.534   |
 | Etotal =804.187    grad(E)=62.745     E(BOND)=268.824    E(ANGL)=361.807    |
 | E(IMPR)=70.704     E(VDW )=18.333     E(CDIH)=31.044     E(NOE )=53.476     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1632.484        E(kin)=747.480       temperature=932.216    |
 | Etotal =885.003    grad(E)=67.246     E(BOND)=267.596    E(ANGL)=433.457    |
 | E(IMPR)=74.557     E(VDW )=19.073     E(CDIH)=42.157     E(NOE )=48.164     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1638.542        E(kin)=808.254       temperature=1008.010   |
 | Etotal =830.288    grad(E)=63.999     E(BOND)=270.112    E(ANGL)=378.635    |
 | E(IMPR)=89.848     E(VDW )=17.939     E(CDIH)=40.986     E(NOE )=32.768     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1587.765        E(kin)=809.995       temperature=1010.181   |
 | Etotal =777.770    grad(E)=65.742     E(BOND)=244.579    E(ANGL)=382.982    |
 | E(IMPR)=68.154     E(VDW )=16.017     E(CDIH)=43.156     E(NOE )=22.882     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1564.780        E(kin)=774.506       temperature=965.922    |
 | Etotal =790.273    grad(E)=63.785     E(BOND)=246.437    E(ANGL)=347.369    |
 | E(IMPR)=86.613     E(VDW )=16.299     E(CDIH)=33.898     E(NOE )=59.658     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1590.315        E(kin)=777.539       temperature=969.703    |
 | Etotal =812.776    grad(E)=66.842     E(BOND)=274.398    E(ANGL)=379.316    |
 | E(IMPR)=80.983     E(VDW )=16.403     E(CDIH)=30.319     E(NOE )=31.357     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1615.151        E(kin)=835.407       temperature=1041.873   |
 | Etotal =779.745    grad(E)=62.510     E(BOND)=246.283    E(ANGL)=337.989    |
 | E(IMPR)=101.129    E(VDW )=16.280     E(CDIH)=35.094     E(NOE )=42.970     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1603.994        E(kin)=745.743       temperature=930.049    |
 | Etotal =858.251    grad(E)=69.761     E(BOND)=297.521    E(ANGL)=356.070    |
 | E(IMPR)=102.811    E(VDW )=17.312     E(CDIH)=52.177     E(NOE )=32.360     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1638.913        E(kin)=797.393       temperature=994.464    |
 | Etotal =841.520    grad(E)=66.884     E(BOND)=284.352    E(ANGL)=376.684    |
 | E(IMPR)=88.976     E(VDW )=18.417     E(CDIH)=50.152     E(NOE )=22.940     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1628.705        E(kin)=802.008       temperature=1000.220   |
 | Etotal =826.697    grad(E)=65.025     E(BOND)=266.747    E(ANGL)=384.484    |
 | E(IMPR)=85.556     E(VDW )=17.347     E(CDIH)=37.084     E(NOE )=35.478     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1611.748        E(kin)=820.719       temperature=1023.555   |
 | Etotal =791.030    grad(E)=67.933     E(BOND)=261.789    E(ANGL)=381.933    |
 | E(IMPR)=74.914     E(VDW )=17.157     E(CDIH)=41.032     E(NOE )=14.205     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1618.602        E(kin)=836.431       temperature=1043.151   |
 | Etotal =782.170    grad(E)=68.029     E(BOND)=285.528    E(ANGL)=343.040    |
 | E(IMPR)=81.737     E(VDW )=17.335     E(CDIH)=40.720     E(NOE )=13.811     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1585.733        E(kin)=769.988       temperature=960.287    |
 | Etotal =815.745    grad(E)=69.539     E(BOND)=274.776    E(ANGL)=366.378    |
 | E(IMPR)=78.888     E(VDW )=17.887     E(CDIH)=41.736     E(NOE )=36.079     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1623.134        E(kin)=801.955       temperature=1000.154   |
 | Etotal =821.179    grad(E)=64.580     E(BOND)=284.025    E(ANGL)=355.903    |
 | E(IMPR)=91.412     E(VDW )=18.074     E(CDIH)=32.240     E(NOE )=39.525     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1625.658        E(kin)=804.356       temperature=1003.149   |
 | Etotal =821.302    grad(E)=70.171     E(BOND)=279.778    E(ANGL)=376.099    |
 | E(IMPR)=97.429     E(VDW )=18.444     E(CDIH)=31.343     E(NOE )=18.208     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1574.054        E(kin)=806.904       temperature=1006.326   |
 | Etotal =767.150    grad(E)=62.569     E(BOND)=257.347    E(ANGL)=347.266    |
 | E(IMPR)=99.969     E(VDW )=17.409     E(CDIH)=20.137     E(NOE )=25.022     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1617.567        E(kin)=743.138       temperature=926.801    |
 | Etotal =874.429    grad(E)=72.322     E(BOND)=328.841    E(ANGL)=385.162    |
 | E(IMPR)=84.129     E(VDW )=17.973     E(CDIH)=19.939     E(NOE )=38.386     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1606.792        E(kin)=814.346       temperature=1015.607   |
 | Etotal =792.446    grad(E)=66.109     E(BOND)=259.122    E(ANGL)=368.530    |
 | E(IMPR)=88.584     E(VDW )=17.537     E(CDIH)=18.815     E(NOE )=39.859     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1587.874        E(kin)=792.794       temperature=988.729    |
 | Etotal =795.080    grad(E)=66.417     E(BOND)=263.125    E(ANGL)=374.548    |
 | E(IMPR)=71.845     E(VDW )=17.581     E(CDIH)=31.680     E(NOE )=36.301     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1618.022        E(kin)=815.600       temperature=1017.172   |
 | Etotal =802.422    grad(E)=70.718     E(BOND)=303.558    E(ANGL)=350.838    |
 | E(IMPR)=71.264     E(VDW )=17.481     E(CDIH)=34.110     E(NOE )=25.171     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1605.869        E(kin)=779.068       temperature=971.610    |
 | Etotal =826.802    grad(E)=69.282     E(BOND)=293.463    E(ANGL)=383.484    |
 | E(IMPR)=76.091     E(VDW )=18.154     E(CDIH)=29.339     E(NOE )=26.270     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1606.272        E(kin)=802.645       temperature=1001.015   |
 | Etotal =803.626    grad(E)=69.824     E(BOND)=302.364    E(ANGL)=347.583    |
 | E(IMPR)=74.654     E(VDW )=15.030     E(CDIH)=31.787     E(NOE )=32.207     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1589.372        E(kin)=829.190       temperature=1034.120   |
 | Etotal =760.181    grad(E)=64.808     E(BOND)=268.052    E(ANGL)=356.556    |
 | E(IMPR)=63.656     E(VDW )=14.829     E(CDIH)=29.496     E(NOE )=27.591     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1586.943        E(kin)=827.668       temperature=1032.221   |
 | Etotal =759.275    grad(E)=66.987     E(BOND)=265.993    E(ANGL)=334.046    |
 | E(IMPR)=69.348     E(VDW )=14.252     E(CDIH)=43.492     E(NOE )=32.143     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1609.047        E(kin)=804.423       temperature=1003.232   |
 | Etotal =804.624    grad(E)=66.261     E(BOND)=285.920    E(ANGL)=338.741    |
 | E(IMPR)=80.714     E(VDW )=16.106     E(CDIH)=56.772     E(NOE )=26.371     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1647.038        E(kin)=855.137       temperature=1066.480   |
 | Etotal =791.901    grad(E)=64.610     E(BOND)=274.056    E(ANGL)=342.082    |
 | E(IMPR)=72.189     E(VDW )=16.720     E(CDIH)=50.221     E(NOE )=36.632     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1615.588        E(kin)=813.056       temperature=1013.999   |
 | Etotal =802.532    grad(E)=67.717     E(BOND)=274.640    E(ANGL)=367.875    |
 | E(IMPR)=67.908     E(VDW )=15.503     E(CDIH)=33.673     E(NOE )=42.932     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1613.292        E(kin)=854.046       temperature=1065.119   |
 | Etotal =759.246    grad(E)=64.837     E(BOND)=259.135    E(ANGL)=336.655    |
 | E(IMPR)=88.275     E(VDW )=16.205     E(CDIH)=32.880     E(NOE )=26.096     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1612.800        E(kin)=791.129       temperature=986.652    |
 | Etotal =821.671    grad(E)=68.095     E(BOND)=307.860    E(ANGL)=346.475    |
 | E(IMPR)=82.758     E(VDW )=15.548     E(CDIH)=37.128     E(NOE )=31.903     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1615.980        E(kin)=770.537       temperature=960.972    |
 | Etotal =845.443    grad(E)=70.132     E(BOND)=284.863    E(ANGL)=390.613    |
 | E(IMPR)=98.153     E(VDW )=15.886     E(CDIH)=24.170     E(NOE )=31.758     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1579.392        E(kin)=824.574       temperature=1028.363   |
 | Etotal =754.818    grad(E)=65.949     E(BOND)=266.161    E(ANGL)=350.187    |
 | E(IMPR)=73.614     E(VDW )=16.607     E(CDIH)=27.347     E(NOE )=20.901     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1604.600        E(kin)=806.774       temperature=1006.163   |
 | Etotal =797.827    grad(E)=66.162     E(BOND)=290.655    E(ANGL)=340.760    |
 | E(IMPR)=78.582     E(VDW )=16.635     E(CDIH)=37.563     E(NOE )=33.631     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1619.996        E(kin)=799.715       temperature=997.361    |
 | Etotal =820.281    grad(E)=69.177     E(BOND)=279.973    E(ANGL)=387.323    |
 | E(IMPR)=73.267     E(VDW )=16.885     E(CDIH)=36.572     E(NOE )=26.261     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1616.091        E(kin)=857.008       temperature=1068.813   |
 | Etotal =759.083    grad(E)=63.388     E(BOND)=251.912    E(ANGL)=351.691    |
 | E(IMPR)=79.140     E(VDW )=18.226     E(CDIH)=33.279     E(NOE )=24.835     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1602.175        E(kin)=792.167       temperature=987.946    |
 | Etotal =810.008    grad(E)=65.708     E(BOND)=289.771    E(ANGL)=357.797    |
 | E(IMPR)=77.523     E(VDW )=20.651     E(CDIH)=38.866     E(NOE )=25.401     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1600.533        E(kin)=790.735       temperature=986.161    |
 | Etotal =809.799    grad(E)=67.407     E(BOND)=274.948    E(ANGL)=403.385    |
 | E(IMPR)=66.065     E(VDW )=22.248     E(CDIH)=30.268     E(NOE )=12.884     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1605.596        E(kin)=808.618       temperature=1008.464   |
 | Etotal =796.978    grad(E)=66.079     E(BOND)=262.072    E(ANGL)=372.448    |
 | E(IMPR)=92.653     E(VDW )=22.716     E(CDIH)=30.810     E(NOE )=16.279     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1593.866        E(kin)=786.285       temperature=980.611    |
 | Etotal =807.581    grad(E)=65.287     E(BOND)=274.370    E(ANGL)=380.491    |
 | E(IMPR)=84.601     E(VDW )=23.544     E(CDIH)=33.234     E(NOE )=11.341     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1606.123        E(kin)=793.803       temperature=989.987    |
 | Etotal =812.320    grad(E)=63.995     E(BOND)=258.870    E(ANGL)=380.231    |
 | E(IMPR)=92.812     E(VDW )=23.872     E(CDIH)=32.037     E(NOE )=24.497     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1577.324        E(kin)=795.413       temperature=991.995    |
 | Etotal =781.911    grad(E)=65.897     E(BOND)=269.438    E(ANGL)=359.094    |
 | E(IMPR)=75.333     E(VDW )=23.298     E(CDIH)=36.580     E(NOE )=18.168     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1589.810        E(kin)=777.362       temperature=969.483    |
 | Etotal =812.448    grad(E)=68.174     E(BOND)=270.613    E(ANGL)=383.407    |
 | E(IMPR)=74.012     E(VDW )=21.207     E(CDIH)=38.315     E(NOE )=24.893     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1570.446        E(kin)=811.250       temperature=1011.746   |
 | Etotal =759.196    grad(E)=64.986     E(BOND)=268.302    E(ANGL)=349.588    |
 | E(IMPR)=63.079     E(VDW )=19.875     E(CDIH)=42.622     E(NOE )=15.729     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1621.102        E(kin)=759.785       temperature=947.562    |
 | Etotal =861.317    grad(E)=67.032     E(BOND)=283.821    E(ANGL)=400.703    |
 | E(IMPR)=84.153     E(VDW )=18.907     E(CDIH)=59.299     E(NOE )=14.435     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1607.652        E(kin)=825.928       temperature=1030.051   |
 | Etotal =781.724    grad(E)=63.828     E(BOND)=251.310    E(ANGL)=366.747    |
 | E(IMPR)=77.871     E(VDW )=17.877     E(CDIH)=42.703     E(NOE )=25.215     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1637.486        E(kin)=791.654       temperature=987.307    |
 | Etotal =845.832    grad(E)=67.195     E(BOND)=286.184    E(ANGL)=373.829    |
 | E(IMPR)=95.699     E(VDW )=17.004     E(CDIH)=48.523     E(NOE )=24.592     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1623.544        E(kin)=826.166       temperature=1030.348   |
 | Etotal =797.378    grad(E)=65.811     E(BOND)=277.331    E(ANGL)=355.332    |
 | E(IMPR)=82.196     E(VDW )=15.569     E(CDIH)=56.111     E(NOE )=10.838     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1608.376        E(kin)=808.886       temperature=1008.798   |
 | Etotal =799.490    grad(E)=66.044     E(BOND)=235.195    E(ANGL)=398.410    |
 | E(IMPR)=77.766     E(VDW )=15.007     E(CDIH)=59.158     E(NOE )=13.955     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1629.643        E(kin)=759.207       temperature=946.841    |
 | Etotal =870.436    grad(E)=69.643     E(BOND)=321.355    E(ANGL)=376.771    |
 | E(IMPR)=83.962     E(VDW )=16.728     E(CDIH)=51.761     E(NOE )=19.859     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1599.435        E(kin)=792.482       temperature=988.339    |
 | Etotal =806.954    grad(E)=68.507     E(BOND)=282.933    E(ANGL)=363.744    |
 | E(IMPR)=97.690     E(VDW )=17.008     E(CDIH)=33.785     E(NOE )=11.793     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1580.054        E(kin)=798.261       temperature=995.547    |
 | Etotal =781.794    grad(E)=65.363     E(BOND)=271.920    E(ANGL)=359.479    |
 | E(IMPR)=70.227     E(VDW )=18.416     E(CDIH)=37.398     E(NOE )=24.354     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1589.492        E(kin)=826.022       temperature=1030.169   |
 | Etotal =763.471    grad(E)=64.278     E(BOND)=255.320    E(ANGL)=356.421    |
 | E(IMPR)=86.090     E(VDW )=19.077     E(CDIH)=30.858     E(NOE )=15.705     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1582.892        E(kin)=779.216       temperature=971.795    |
 | Etotal =803.675    grad(E)=67.400     E(BOND)=268.228    E(ANGL)=378.254    |
 | E(IMPR)=94.416     E(VDW )=18.356     E(CDIH)=28.007     E(NOE )=16.415     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1569.755        E(kin)=812.792       temperature=1013.669   |
 | Etotal =756.963    grad(E)=64.797     E(BOND)=245.094    E(ANGL)=374.157    |
 | E(IMPR)=81.974     E(VDW )=17.081     E(CDIH)=24.765     E(NOE )=13.891     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1554.983        E(kin)=822.387       temperature=1025.635   |
 | Etotal =732.596    grad(E)=65.692     E(BOND)=251.231    E(ANGL)=334.049    |
 | E(IMPR)=81.273     E(VDW )=16.080     E(CDIH)=28.654     E(NOE )=21.309     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1576.581        E(kin)=811.720       temperature=1012.332   |
 | Etotal =764.862    grad(E)=64.633     E(BOND)=262.825    E(ANGL)=356.647    |
 | E(IMPR)=78.543     E(VDW )=16.264     E(CDIH)=36.081     E(NOE )=14.501     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1556.787        E(kin)=802.903       temperature=1001.336   |
 | Etotal =753.884    grad(E)=65.478     E(BOND)=255.634    E(ANGL)=353.857    |
 | E(IMPR)=76.946     E(VDW )=15.588     E(CDIH)=40.570     E(NOE )=11.289     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1559.581        E(kin)=818.327       temperature=1020.572   |
 | Etotal =741.254    grad(E)=62.699     E(BOND)=246.089    E(ANGL)=334.836    |
 | E(IMPR)=86.503     E(VDW )=15.295     E(CDIH)=44.389     E(NOE )=14.142     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1580.972        E(kin)=809.920       temperature=1010.088   |
 | Etotal =771.051    grad(E)=65.101     E(BOND)=246.542    E(ANGL)=382.472    |
 | E(IMPR)=75.644     E(VDW )=15.568     E(CDIH)=34.764     E(NOE )=16.060     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1566.560        E(kin)=811.825       temperature=1012.463   |
 | Etotal =754.735    grad(E)=66.001     E(BOND)=245.729    E(ANGL)=373.671    |
 | E(IMPR)=65.965     E(VDW )=14.770     E(CDIH)=39.394     E(NOE )=15.206     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1575.051        E(kin)=787.865       temperature=982.582    |
 | Etotal =787.186    grad(E)=65.069     E(BOND)=276.087    E(ANGL)=341.960    |
 | E(IMPR)=99.695     E(VDW )=15.360     E(CDIH)=35.847     E(NOE )=18.237     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1565.724        E(kin)=813.334       temperature=1014.345   |
 | Etotal =752.390    grad(E)=65.001     E(BOND)=262.702    E(ANGL)=352.392    |
 | E(IMPR)=70.122     E(VDW )=15.244     E(CDIH)=34.485     E(NOE )=17.444     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1576.201        E(kin)=753.848       temperature=940.158    |
 | Etotal =822.352    grad(E)=67.129     E(BOND)=288.696    E(ANGL)=379.041    |
 | E(IMPR)=81.797     E(VDW )=15.189     E(CDIH)=43.292     E(NOE )=14.338     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1570.311        E(kin)=823.278       temperature=1026.746   |
 | Etotal =747.034    grad(E)=64.189     E(BOND)=245.429    E(ANGL)=353.616    |
 | E(IMPR)=74.198     E(VDW )=16.061     E(CDIH)=46.631     E(NOE )=11.098     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1597.028        E(kin)=816.809       temperature=1018.679   |
 | Etotal =780.218    grad(E)=65.345     E(BOND)=266.026    E(ANGL)=360.877    |
 | E(IMPR)=82.274     E(VDW )=17.976     E(CDIH)=48.482     E(NOE )=4.583      |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1590.213        E(kin)=812.696       temperature=1013.549   |
 | Etotal =777.518    grad(E)=64.134     E(BOND)=245.329    E(ANGL)=377.330    |
 | E(IMPR)=92.921     E(VDW )=17.765     E(CDIH)=36.343     E(NOE )=7.831      |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1581.139        E(kin)=838.848       temperature=1046.164   |
 | Etotal =742.291    grad(E)=62.939     E(BOND)=214.019    E(ANGL)=386.064    |
 | E(IMPR)=72.355     E(VDW )=17.718     E(CDIH)=33.708     E(NOE )=18.427     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1609.164        E(kin)=815.602       temperature=1017.174   |
 | Etotal =793.562    grad(E)=65.263     E(BOND)=232.551    E(ANGL)=411.011    |
 | E(IMPR)=87.107     E(VDW )=17.838     E(CDIH)=29.149     E(NOE )=15.907     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1569.640        E(kin)=820.069       temperature=1022.745   |
 | Etotal =749.571    grad(E)=65.492     E(BOND)=244.442    E(ANGL)=364.326    |
 | E(IMPR)=73.637     E(VDW )=18.924     E(CDIH)=31.843     E(NOE )=16.399     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1573.574        E(kin)=824.852       temperature=1028.710   |
 | Etotal =748.722    grad(E)=66.443     E(BOND)=268.550    E(ANGL)=338.265    |
 | E(IMPR)=70.146     E(VDW )=21.230     E(CDIH)=31.245     E(NOE )=19.287     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1580.719        E(kin)=795.714       temperature=992.371    |
 | Etotal =785.005    grad(E)=66.489     E(BOND)=266.185    E(ANGL)=381.890    |
 | E(IMPR)=78.670     E(VDW )=22.209     E(CDIH)=26.163     E(NOE )=9.888      |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1574.695        E(kin)=807.219       temperature=1006.719   |
 | Etotal =767.476    grad(E)=64.358     E(BOND)=246.764    E(ANGL)=358.045    |
 | E(IMPR)=93.013     E(VDW )=21.223     E(CDIH)=37.455     E(NOE )=10.977     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1624.508        E(kin)=812.492       temperature=1013.296   |
 | Etotal =812.016    grad(E)=68.052     E(BOND)=286.287    E(ANGL)=374.491    |
 | E(IMPR)=80.199     E(VDW )=19.653     E(CDIH)=41.874     E(NOE )=9.512      |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1597.885        E(kin)=813.773       temperature=1014.892   |
 | Etotal =784.112    grad(E)=66.493     E(BOND)=277.788    E(ANGL)=347.934    |
 | E(IMPR)=85.277     E(VDW )=18.986     E(CDIH)=42.693     E(NOE )=11.435     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1623.163        E(kin)=827.686       temperature=1032.244   |
 | Etotal =795.477    grad(E)=65.277     E(BOND)=248.187    E(ANGL)=362.551    |
 | E(IMPR)=107.340    E(VDW )=20.223     E(CDIH)=44.035     E(NOE )=13.140     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1605.866        E(kin)=841.561       temperature=1049.549   |
 | Etotal =764.304    grad(E)=66.746     E(BOND)=271.023    E(ANGL)=357.048    |
 | E(IMPR)=73.378     E(VDW )=19.763     E(CDIH)=36.061     E(NOE )=7.032      |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1554.280        E(kin)=816.560       temperature=1018.369   |
 | Etotal =737.720    grad(E)=62.519     E(BOND)=253.520    E(ANGL)=342.953    |
 | E(IMPR)=70.450     E(VDW )=18.344     E(CDIH)=35.054     E(NOE )=17.399     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1586.319        E(kin)=792.613       temperature=988.504    |
 | Etotal =793.706    grad(E)=65.318     E(BOND)=284.174    E(ANGL)=350.779    |
 | E(IMPR)=87.028     E(VDW )=19.744     E(CDIH)=33.360     E(NOE )=18.621     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1641.000        E(kin)=804.597       temperature=1003.449   |
 | Etotal =836.403    grad(E)=67.677     E(BOND)=282.861    E(ANGL)=396.721    |
 | E(IMPR)=74.609     E(VDW )=21.221     E(CDIH)=41.803     E(NOE )=19.187     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1628.646        E(kin)=813.899       temperature=1015.049   |
 | Etotal =814.748    grad(E)=62.268     E(BOND)=257.034    E(ANGL)=402.745    |
 | E(IMPR)=71.407     E(VDW )=19.695     E(CDIH)=40.748     E(NOE )=23.118     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1616.718        E(kin)=811.563       temperature=1012.136   |
 | Etotal =805.155    grad(E)=65.181     E(BOND)=263.646    E(ANGL)=394.427    |
 | E(IMPR)=73.930     E(VDW )=17.604     E(CDIH)=46.295     E(NOE )=9.254      |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1633.821        E(kin)=807.361       temperature=1006.896   |
 | Etotal =826.460    grad(E)=66.927     E(BOND)=258.030    E(ANGL)=422.340    |
 | E(IMPR)=76.416     E(VDW )=16.030     E(CDIH)=38.026     E(NOE )=15.618     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1613.168        E(kin)=842.102       temperature=1050.223   |
 | Etotal =771.066    grad(E)=62.300     E(BOND)=253.330    E(ANGL)=378.207    |
 | E(IMPR)=69.550     E(VDW )=15.108     E(CDIH)=36.179     E(NOE )=18.692     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1629.442        E(kin)=793.264       temperature=989.315    |
 | Etotal =836.177    grad(E)=64.764     E(BOND)=299.700    E(ANGL)=384.872    |
 | E(IMPR)=74.580     E(VDW )=15.385     E(CDIH)=48.221     E(NOE )=13.419     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1626.774        E(kin)=789.217       temperature=984.267    |
 | Etotal =837.557    grad(E)=66.378     E(BOND)=291.812    E(ANGL)=382.622    |
 | E(IMPR)=73.621     E(VDW )=15.150     E(CDIH)=61.654     E(NOE )=12.699     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1598.062        E(kin)=795.652       temperature=992.293    |
 | Etotal =802.409    grad(E)=66.418     E(BOND)=265.879    E(ANGL)=375.195    |
 | E(IMPR)=82.207     E(VDW )=18.299     E(CDIH)=45.928     E(NOE )=14.902     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1600.639        E(kin)=829.248       temperature=1034.193   |
 | Etotal =771.390    grad(E)=63.581     E(BOND)=261.136    E(ANGL)=347.899    |
 | E(IMPR)=81.192     E(VDW )=21.987     E(CDIH)=39.158     E(NOE )=20.019     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1583.431        E(kin)=844.641       temperature=1053.390   |
 | Etotal =738.789    grad(E)=62.434     E(BOND)=240.012    E(ANGL)=349.188    |
 | E(IMPR)=75.289     E(VDW )=23.505     E(CDIH)=33.838     E(NOE )=16.958     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1591.754        E(kin)=837.614       temperature=1044.626   |
 | Etotal =754.140    grad(E)=62.956     E(BOND)=257.516    E(ANGL)=349.308    |
 | E(IMPR)=75.113     E(VDW )=22.970     E(CDIH)=37.836     E(NOE )=11.397     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1645.569        E(kin)=810.447       temperature=1010.745   |
 | Etotal =835.122    grad(E)=66.265     E(BOND)=273.611    E(ANGL)=375.117    |
 | E(IMPR)=98.966     E(VDW )=22.566     E(CDIH)=37.453     E(NOE )=27.408     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1610.066        E(kin)=815.590       temperature=1017.158   |
 | Etotal =794.476    grad(E)=63.409     E(BOND)=240.671    E(ANGL)=385.619    |
 | E(IMPR)=75.257     E(VDW )=23.383     E(CDIH)=46.607     E(NOE )=22.940     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1607.298        E(kin)=750.502       temperature=935.985    |
 | Etotal =856.795    grad(E)=67.579     E(BOND)=262.134    E(ANGL)=430.681    |
 | E(IMPR)=83.959     E(VDW )=23.088     E(CDIH)=38.475     E(NOE )=18.459     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1594.339        E(kin)=796.341       temperature=993.153    |
 | Etotal =797.998    grad(E)=63.724     E(BOND)=261.285    E(ANGL)=369.982    |
 | E(IMPR)=79.902     E(VDW )=24.281     E(CDIH)=43.870     E(NOE )=18.677     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1653.813        E(kin)=797.237       temperature=994.270    |
 | Etotal =856.576    grad(E)=70.407     E(BOND)=306.159    E(ANGL)=365.369    |
 | E(IMPR)=90.943     E(VDW )=25.138     E(CDIH)=41.342     E(NOE )=27.625     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1640.225        E(kin)=793.858       temperature=990.056    |
 | Etotal =846.367    grad(E)=65.994     E(BOND)=272.603    E(ANGL)=399.288    |
 | E(IMPR)=82.188     E(VDW )=25.060     E(CDIH)=44.912     E(NOE )=22.317     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1629.839        E(kin)=805.648       temperature=1004.759   |
 | Etotal =824.191    grad(E)=66.797     E(BOND)=269.249    E(ANGL)=380.351    |
 | E(IMPR)=83.698     E(VDW )=25.409     E(CDIH)=39.873     E(NOE )=25.612     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1638.815        E(kin)=804.607       temperature=1003.461   |
 | Etotal =834.209    grad(E)=65.355     E(BOND)=227.413    E(ANGL)=440.241    |
 | E(IMPR)=77.378     E(VDW )=25.331     E(CDIH)=39.353     E(NOE )=24.492     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1644.446        E(kin)=793.124       temperature=989.140    |
 | Etotal =851.322    grad(E)=65.491     E(BOND)=275.708    E(ANGL)=392.990    |
 | E(IMPR)=97.874     E(VDW )=24.670     E(CDIH)=33.302     E(NOE )=26.778     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1643.853        E(kin)=766.218       temperature=955.585    |
 | Etotal =877.635    grad(E)=67.151     E(BOND)=270.172    E(ANGL)=434.937    |
 | E(IMPR)=83.157     E(VDW )=22.820     E(CDIH)=27.155     E(NOE )=39.394     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1628.452        E(kin)=795.590       temperature=992.216    |
 | Etotal =832.862    grad(E)=64.255     E(BOND)=262.994    E(ANGL)=401.194    |
 | E(IMPR)=92.269     E(VDW )=23.705     E(CDIH)=36.890     E(NOE )=15.810     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1638.294        E(kin)=826.547       temperature=1030.823   |
 | Etotal =811.747    grad(E)=66.615     E(BOND)=250.731    E(ANGL)=401.652    |
 | E(IMPR)=79.537     E(VDW )=22.810     E(CDIH)=34.102     E(NOE )=22.915     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1628.793        E(kin)=865.903       temperature=1079.907   |
 | Etotal =762.890    grad(E)=62.500     E(BOND)=261.875    E(ANGL)=329.935    |
 | E(IMPR)=83.652     E(VDW )=23.014     E(CDIH)=35.546     E(NOE )=28.868     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1627.313        E(kin)=771.102       temperature=961.676    |
 | Etotal =856.210    grad(E)=69.387     E(BOND)=299.984    E(ANGL)=388.259    |
 | E(IMPR)=81.766     E(VDW )=21.515     E(CDIH)=43.345     E(NOE )=21.342     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1613.966        E(kin)=838.003       temperature=1045.110   |
 | Etotal =775.964    grad(E)=67.120     E(BOND)=278.011    E(ANGL)=369.701    |
 | E(IMPR)=57.616     E(VDW )=22.589     E(CDIH)=29.870     E(NOE )=18.177     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1589.358        E(kin)=779.701       temperature=972.400    |
 | Etotal =809.657    grad(E)=66.705     E(BOND)=292.481    E(ANGL)=356.789    |
 | E(IMPR)=83.339     E(VDW )=20.452     E(CDIH)=36.002     E(NOE )=20.595     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1605.980        E(kin)=813.413       temperature=1014.444   |
 | Etotal =792.567    grad(E)=66.476     E(BOND)=280.983    E(ANGL)=356.325    |
 | E(IMPR)=79.031     E(VDW )=19.276     E(CDIH)=38.013     E(NOE )=18.938     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1584.902        E(kin)=789.413       temperature=984.513    |
 | Etotal =795.488    grad(E)=68.545     E(BOND)=285.574    E(ANGL)=375.077    |
 | E(IMPR)=62.316     E(VDW )=17.616     E(CDIH)=38.063     E(NOE )=16.841     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1633.628        E(kin)=765.345       temperature=954.496    |
 | Etotal =868.283    grad(E)=71.752     E(BOND)=314.600    E(ANGL)=382.128    |
 | E(IMPR)=74.185     E(VDW )=17.570     E(CDIH)=47.758     E(NOE )=32.044     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1635.369        E(kin)=803.590       temperature=1002.194   |
 | Etotal =831.778    grad(E)=66.535     E(BOND)=251.345    E(ANGL)=402.533    |
 | E(IMPR)=76.443     E(VDW )=17.234     E(CDIH)=57.762     E(NOE )=26.462     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1667.744        E(kin)=762.193       temperature=950.565    |
 | Etotal =905.551    grad(E)=73.587     E(BOND)=274.823    E(ANGL)=431.373    |
 | E(IMPR)=87.641     E(VDW )=16.210     E(CDIH)=65.342     E(NOE )=30.161     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1681.398        E(kin)=791.535       temperature=987.158    |
 | Etotal =889.863    grad(E)=71.749     E(BOND)=303.667    E(ANGL)=409.589    |
 | E(IMPR)=79.837     E(VDW )=16.392     E(CDIH)=62.058     E(NOE )=18.320     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1660.391        E(kin)=797.765       temperature=994.928    |
 | Etotal =862.626    grad(E)=71.010     E(BOND)=295.910    E(ANGL)=378.155    |
 | E(IMPR)=91.507     E(VDW )=15.326     E(CDIH)=57.087     E(NOE )=24.641     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1626.997        E(kin)=786.932       temperature=981.418    |
 | Etotal =840.066    grad(E)=70.561     E(BOND)=307.719    E(ANGL)=358.491    |
 | E(IMPR)=85.663     E(VDW )=15.302     E(CDIH)=51.890     E(NOE )=21.001     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1648.356        E(kin)=806.927       temperature=1006.355   |
 | Etotal =841.429    grad(E)=70.230     E(BOND)=296.771    E(ANGL)=373.522    |
 | E(IMPR)=81.505     E(VDW )=16.969     E(CDIH)=59.041     E(NOE )=13.622     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1630.690        E(kin)=815.078       temperature=1016.520   |
 | Etotal =815.613    grad(E)=68.553     E(BOND)=276.848    E(ANGL)=393.516    |
 | E(IMPR)=70.784     E(VDW )=17.249     E(CDIH)=43.196     E(NOE )=14.020     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1635.124        E(kin)=797.971       temperature=995.186    |
 | Etotal =837.152    grad(E)=70.497     E(BOND)=310.408    E(ANGL)=371.937    |
 | E(IMPR)=88.719     E(VDW )=17.327     E(CDIH)=36.668     E(NOE )=12.093     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1627.251        E(kin)=803.225       temperature=1001.738   |
 | Etotal =824.026    grad(E)=70.617     E(BOND)=304.347    E(ANGL)=348.075    |
 | E(IMPR)=101.683    E(VDW )=19.937     E(CDIH)=39.728     E(NOE )=10.256     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1633.244        E(kin)=774.095       temperature=965.408    |
 | Etotal =859.149    grad(E)=71.032     E(BOND)=284.921    E(ANGL)=422.554    |
 | E(IMPR)=70.001     E(VDW )=19.226     E(CDIH)=39.231     E(NOE )=23.216     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1635.749        E(kin)=865.408       temperature=1079.289   |
 | Etotal =770.341    grad(E)=62.808     E(BOND)=227.230    E(ANGL)=373.430    |
 | E(IMPR)=99.537     E(VDW )=20.818     E(CDIH)=35.860     E(NOE )=13.466     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1636.840        E(kin)=789.287       temperature=984.355    |
 | Etotal =847.553    grad(E)=70.386     E(BOND)=306.404    E(ANGL)=344.239    |
 | E(IMPR)=114.445    E(VDW )=21.263     E(CDIH)=37.403     E(NOE )=23.799     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1613.151        E(kin)=795.509       temperature=992.115    |
 | Etotal =817.642    grad(E)=67.743     E(BOND)=294.466    E(ANGL)=375.041    |
 | E(IMPR)=90.174     E(VDW )=20.895     E(CDIH)=28.701     E(NOE )=8.367      |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1658.878        E(kin)=791.889       temperature=987.601    |
 | Etotal =866.989    grad(E)=69.900     E(BOND)=282.386    E(ANGL)=419.502    |
 | E(IMPR)=100.121    E(VDW )=22.173     E(CDIH)=30.886     E(NOE )=11.921     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1633.464        E(kin)=802.252       temperature=1000.524   |
 | Etotal =831.212    grad(E)=68.007     E(BOND)=290.532    E(ANGL)=392.417    |
 | E(IMPR)=82.529     E(VDW )=21.695     E(CDIH)=33.972     E(NOE )=10.068     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1645.068        E(kin)=817.786       temperature=1019.897   |
 | Etotal =827.282    grad(E)=68.318     E(BOND)=302.431    E(ANGL)=356.517    |
 | E(IMPR)=77.661     E(VDW )=23.005     E(CDIH)=39.197     E(NOE )=28.471     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1661.671        E(kin)=815.786       temperature=1017.404   |
 | Etotal =845.885    grad(E)=67.033     E(BOND)=298.257    E(ANGL)=371.510    |
 | E(IMPR)=90.030     E(VDW )=24.339     E(CDIH)=35.811     E(NOE )=25.938     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1621.490        E(kin)=810.568       temperature=1010.896   |
 | Etotal =810.922    grad(E)=70.116     E(BOND)=274.244    E(ANGL)=397.124    |
 | E(IMPR)=63.091     E(VDW )=22.761     E(CDIH)=31.399     E(NOE )=22.303     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1620.866        E(kin)=788.840       temperature=983.798    |
 | Etotal =832.027    grad(E)=69.561     E(BOND)=296.007    E(ANGL)=389.644    |
 | E(IMPR)=65.153     E(VDW )=22.171     E(CDIH)=33.625     E(NOE )=25.426     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1650.725        E(kin)=757.953       temperature=945.277    |
 | Etotal =892.772    grad(E)=70.857     E(BOND)=312.116    E(ANGL)=396.365    |
 | E(IMPR)=84.870     E(VDW )=21.639     E(CDIH)=39.970     E(NOE )=37.812     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1634.397        E(kin)=822.698       temperature=1026.024   |
 | Etotal =811.698    grad(E)=69.757     E(BOND)=298.030    E(ANGL)=344.548    |
 | E(IMPR)=68.857     E(VDW )=21.981     E(CDIH)=46.389     E(NOE )=31.893     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3017.086        E(kin)=812.548       temperature=1013.365   |
 | Etotal =2204.538   grad(E)=166.116    E(BOND)=297.240    E(ANGL)=830.839    |
 | E(IMPR)=989.377    E(VDW )=23.468     E(CDIH)=43.567     E(NOE )=20.047     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1868.706        E(kin)=823.947       temperature=1027.581   |
 | Etotal =1044.760   grad(E)=114.395    E(BOND)=296.897    E(ANGL)=453.847    |
 | E(IMPR)=207.117    E(VDW )=22.726     E(CDIH)=46.480     E(NOE )=17.692     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1793.496        E(kin)=782.089       temperature=975.379    |
 | Etotal =1011.406   grad(E)=112.400    E(BOND)=270.335    E(ANGL)=453.496    |
 | E(IMPR)=200.531    E(VDW )=22.906     E(CDIH)=38.893     E(NOE )=25.246     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1767.535        E(kin)=806.814       temperature=1006.214   |
 | Etotal =960.721    grad(E)=102.150    E(BOND)=292.092    E(ANGL)=432.711    |
 | E(IMPR)=155.446    E(VDW )=20.289     E(CDIH)=37.028     E(NOE )=23.155     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1743.274        E(kin)=798.416       temperature=995.741    |
 | Etotal =944.858    grad(E)=101.061    E(BOND)=285.819    E(ANGL)=449.719    |
 | E(IMPR)=131.180    E(VDW )=20.233     E(CDIH)=36.106     E(NOE )=21.801     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1717.563        E(kin)=850.341       temperature=1060.498   |
 | Etotal =867.222    grad(E)=94.365     E(BOND)=248.060    E(ANGL)=416.265    |
 | E(IMPR)=131.392    E(VDW )=20.545     E(CDIH)=35.168     E(NOE )=15.793     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1706.729        E(kin)=787.927       temperature=982.659    |
 | Etotal =918.802    grad(E)=99.708     E(BOND)=293.387    E(ANGL)=424.242    |
 | E(IMPR)=124.367    E(VDW )=20.327     E(CDIH)=34.058     E(NOE )=22.421     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1741.976        E(kin)=820.363       temperature=1023.112   |
 | Etotal =921.613    grad(E)=102.922    E(BOND)=279.868    E(ANGL)=448.523    |
 | E(IMPR)=121.186    E(VDW )=19.868     E(CDIH)=37.218     E(NOE )=14.950     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1753.237        E(kin)=769.548       temperature=959.737    |
 | Etotal =983.690    grad(E)=108.876    E(BOND)=332.911    E(ANGL)=440.459    |
 | E(IMPR)=134.436    E(VDW )=19.150     E(CDIH)=39.837     E(NOE )=16.897     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1730.088        E(kin)=792.791       temperature=988.725    |
 | Etotal =937.297    grad(E)=104.341    E(BOND)=281.270    E(ANGL)=427.843    |
 | E(IMPR)=146.788    E(VDW )=17.359     E(CDIH)=44.121     E(NOE )=19.916     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1728.014        E(kin)=825.596       temperature=1029.638   |
 | Etotal =902.418    grad(E)=103.370    E(BOND)=306.771    E(ANGL)=412.466    |
 | E(IMPR)=104.177    E(VDW )=17.844     E(CDIH)=43.534     E(NOE )=17.626     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1740.233        E(kin)=830.155       temperature=1035.324   |
 | Etotal =910.078    grad(E)=98.170     E(BOND)=298.116    E(ANGL)=429.753    |
 | E(IMPR)=99.003     E(VDW )=17.728     E(CDIH)=44.803     E(NOE )=20.674     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1743.980        E(kin)=799.761       temperature=997.418    |
 | Etotal =944.219    grad(E)=97.981     E(BOND)=320.816    E(ANGL)=426.986    |
 | E(IMPR)=125.543    E(VDW )=17.179     E(CDIH)=39.208     E(NOE )=14.486     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1736.917        E(kin)=821.982       temperature=1025.130   |
 | Etotal =914.936    grad(E)=98.320     E(BOND)=307.556    E(ANGL)=422.213    |
 | E(IMPR)=101.390    E(VDW )=16.411     E(CDIH)=48.296     E(NOE )=19.069     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1703.816        E(kin)=824.191       temperature=1027.886   |
 | Etotal =879.624    grad(E)=97.877     E(BOND)=230.875    E(ANGL)=446.410    |
 | E(IMPR)=130.502    E(VDW )=14.899     E(CDIH)=37.116     E(NOE )=19.822     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1700.010        E(kin)=811.390       temperature=1011.921   |
 | Etotal =888.620    grad(E)=96.100     E(BOND)=277.134    E(ANGL)=420.050    |
 | E(IMPR)=119.836    E(VDW )=15.218     E(CDIH)=38.046     E(NOE )=18.337     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1720.527        E(kin)=832.964       temperature=1038.826   |
 | Etotal =887.563    grad(E)=101.360    E(BOND)=305.411    E(ANGL)=402.955    |
 | E(IMPR)=96.502     E(VDW )=15.676     E(CDIH)=39.008     E(NOE )=28.011     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1736.365        E(kin)=774.438       temperature=965.837    |
 | Etotal =961.926    grad(E)=99.670     E(BOND)=302.177    E(ANGL)=468.125    |
 | E(IMPR)=111.542    E(VDW )=16.495     E(CDIH)=43.066     E(NOE )=20.522     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1721.542        E(kin)=856.569       temperature=1068.266   |
 | Etotal =864.972    grad(E)=93.723     E(BOND)=282.849    E(ANGL)=397.267    |
 | E(IMPR)=99.066     E(VDW )=16.878     E(CDIH)=51.197     E(NOE )=17.716     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1720.734        E(kin)=812.053       temperature=1012.747   |
 | Etotal =908.681    grad(E)=100.229    E(BOND)=308.774    E(ANGL)=416.236    |
 | E(IMPR)=114.624    E(VDW )=17.669     E(CDIH)=36.826     E(NOE )=14.552     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1710.399        E(kin)=814.888       temperature=1016.283   |
 | Etotal =895.511    grad(E)=99.683     E(BOND)=283.110    E(ANGL)=428.110    |
 | E(IMPR)=120.352    E(VDW )=15.894     E(CDIH)=27.188     E(NOE )=20.857     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1701.379        E(kin)=768.979       temperature=959.028    |
 | Etotal =932.400    grad(E)=98.321     E(BOND)=330.120    E(ANGL)=425.460    |
 | E(IMPR)=106.312    E(VDW )=16.285     E(CDIH)=30.818     E(NOE )=23.407     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1705.506        E(kin)=821.341       temperature=1024.332   |
 | Etotal =884.165    grad(E)=99.734     E(BOND)=301.769    E(ANGL)=411.704    |
 | E(IMPR)=97.005     E(VDW )=17.366     E(CDIH)=33.312     E(NOE )=23.008     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1721.697        E(kin)=758.373       temperature=945.801    |
 | Etotal =963.324    grad(E)=104.110    E(BOND)=339.223    E(ANGL)=419.153    |
 | E(IMPR)=123.725    E(VDW )=18.162     E(CDIH)=37.548     E(NOE )=25.514     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1746.324        E(kin)=794.984       temperature=991.460    |
 | Etotal =951.340    grad(E)=99.963     E(BOND)=339.952    E(ANGL)=433.697    |
 | E(IMPR)=102.646    E(VDW )=19.291     E(CDIH)=36.493     E(NOE )=19.261     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1718.697        E(kin)=852.553       temperature=1063.256   |
 | Etotal =866.144    grad(E)=100.834    E(BOND)=274.279    E(ANGL)=420.671    |
 | E(IMPR)=93.893     E(VDW )=19.007     E(CDIH)=33.447     E(NOE )=24.847     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1716.915        E(kin)=783.599       temperature=977.261    |
 | Etotal =933.316    grad(E)=103.074    E(BOND)=323.942    E(ANGL)=439.401    |
 | E(IMPR)=98.488     E(VDW )=19.769     E(CDIH)=24.776     E(NOE )=26.939     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1688.131        E(kin)=821.067       temperature=1023.990   |
 | Etotal =867.064    grad(E)=97.579     E(BOND)=267.254    E(ANGL)=432.905    |
 | E(IMPR)=95.421     E(VDW )=20.405     E(CDIH)=33.477     E(NOE )=17.601     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1693.167        E(kin)=846.928       temperature=1056.241   |
 | Etotal =846.240    grad(E)=93.185     E(BOND)=269.019    E(ANGL)=412.438    |
 | E(IMPR)=85.862     E(VDW )=21.152     E(CDIH)=34.136     E(NOE )=23.633     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1734.110        E(kin)=771.365       temperature=962.004    |
 | Etotal =962.745    grad(E)=103.353    E(BOND)=338.924    E(ANGL)=426.195    |
 | E(IMPR)=121.700    E(VDW )=20.329     E(CDIH)=35.517     E(NOE )=20.080     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1726.737        E(kin)=804.801       temperature=1003.703   |
 | Etotal =921.936    grad(E)=102.302    E(BOND)=325.444    E(ANGL)=404.155    |
 | E(IMPR)=108.471    E(VDW )=20.119     E(CDIH)=46.804     E(NOE )=16.944     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1732.458        E(kin)=799.108       temperature=996.604    |
 | Etotal =933.350    grad(E)=100.869    E(BOND)=298.595    E(ANGL)=448.807    |
 | E(IMPR)=117.352    E(VDW )=18.661     E(CDIH)=37.261     E(NOE )=12.674     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1700.695        E(kin)=773.018       temperature=964.065    |
 | Etotal =927.678    grad(E)=101.448    E(BOND)=297.959    E(ANGL)=434.953    |
 | E(IMPR)=125.427    E(VDW )=18.488     E(CDIH)=38.956     E(NOE )=11.895     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1710.393        E(kin)=782.654       temperature=976.083    |
 | Etotal =927.739    grad(E)=101.539    E(BOND)=316.085    E(ANGL)=448.894    |
 | E(IMPR)=91.372     E(VDW )=18.157     E(CDIH)=43.616     E(NOE )=9.614      |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1718.361        E(kin)=745.965       temperature=930.327    |
 | Etotal =972.396    grad(E)=103.008    E(BOND)=319.746    E(ANGL)=448.762    |
 | E(IMPR)=125.258    E(VDW )=17.879     E(CDIH)=47.368     E(NOE )=13.383     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1707.032        E(kin)=822.296       temperature=1025.522   |
 | Etotal =884.736    grad(E)=94.767     E(BOND)=279.243    E(ANGL)=408.903    |
 | E(IMPR)=120.550    E(VDW )=17.001     E(CDIH)=48.668     E(NOE )=10.373     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1715.467        E(kin)=814.873       temperature=1016.265   |
 | Etotal =900.594    grad(E)=97.363     E(BOND)=290.092    E(ANGL)=409.215    |
 | E(IMPR)=113.897    E(VDW )=17.588     E(CDIH)=51.525     E(NOE )=18.277     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1712.932        E(kin)=738.341       temperature=920.818    |
 | Etotal =974.591    grad(E)=104.720    E(BOND)=316.703    E(ANGL)=459.622    |
 | E(IMPR)=124.375    E(VDW )=17.710     E(CDIH)=43.890     E(NOE )=12.292     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1704.032        E(kin)=808.501       temperature=1008.318   |
 | Etotal =895.531    grad(E)=100.304    E(BOND)=275.204    E(ANGL)=426.086    |
 | E(IMPR)=121.684    E(VDW )=17.975     E(CDIH)=40.184     E(NOE )=14.398     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1701.799        E(kin)=805.875       temperature=1005.043   |
 | Etotal =895.925    grad(E)=103.504    E(BOND)=290.328    E(ANGL)=402.553    |
 | E(IMPR)=133.004    E(VDW )=19.303     E(CDIH)=32.936     E(NOE )=17.800     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1706.834        E(kin)=822.012       temperature=1025.167   |
 | Etotal =884.822    grad(E)=101.092    E(BOND)=304.503    E(ANGL)=401.237    |
 | E(IMPR)=109.505    E(VDW )=19.311     E(CDIH)=30.789     E(NOE )=19.477     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1721.208        E(kin)=808.757       temperature=1008.636   |
 | Etotal =912.452    grad(E)=101.503    E(BOND)=309.636    E(ANGL)=422.274    |
 | E(IMPR)=113.057    E(VDW )=18.604     E(CDIH)=31.845     E(NOE )=17.035     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1720.906        E(kin)=792.964       temperature=988.941    |
 | Etotal =927.942    grad(E)=106.541    E(BOND)=273.847    E(ANGL)=465.249    |
 | E(IMPR)=119.167    E(VDW )=17.003     E(CDIH)=35.445     E(NOE )=17.231     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1694.704        E(kin)=801.667       temperature=999.795    |
 | Etotal =893.037    grad(E)=102.819    E(BOND)=299.480    E(ANGL)=424.300    |
 | E(IMPR)=107.589    E(VDW )=17.053     E(CDIH)=34.313     E(NOE )=10.302     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1714.131        E(kin)=803.720       temperature=1002.355   |
 | Etotal =910.412    grad(E)=104.336    E(BOND)=286.238    E(ANGL)=440.172    |
 | E(IMPR)=116.788    E(VDW )=18.158     E(CDIH)=36.235     E(NOE )=12.820     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1736.724        E(kin)=811.134       temperature=1011.602   |
 | Etotal =925.589    grad(E)=105.556    E(BOND)=287.134    E(ANGL)=441.891    |
 | E(IMPR)=113.345    E(VDW )=18.405     E(CDIH)=44.152     E(NOE )=20.663     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1745.739        E(kin)=814.464       temperature=1015.755   |
 | Etotal =931.274    grad(E)=105.521    E(BOND)=310.611    E(ANGL)=424.512    |
 | E(IMPR)=114.643    E(VDW )=18.124     E(CDIH)=41.876     E(NOE )=21.509     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1742.808        E(kin)=763.170       temperature=951.784    |
 | Etotal =979.638    grad(E)=107.836    E(BOND)=325.758    E(ANGL)=459.692    |
 | E(IMPR)=123.964    E(VDW )=18.397     E(CDIH)=38.902     E(NOE )=12.925     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1744.121        E(kin)=761.063       temperature=949.156    |
 | Etotal =983.058    grad(E)=110.435    E(BOND)=346.515    E(ANGL)=430.490    |
 | E(IMPR)=135.677    E(VDW )=17.005     E(CDIH)=39.333     E(NOE )=14.038     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1738.840        E(kin)=798.185       temperature=995.453    |
 | Etotal =940.655    grad(E)=108.868    E(BOND)=280.943    E(ANGL)=448.023    |
 | E(IMPR)=139.632    E(VDW )=14.749     E(CDIH)=39.016     E(NOE )=18.291     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1716.196        E(kin)=857.698       temperature=1069.673   |
 | Etotal =858.499    grad(E)=100.748    E(BOND)=268.900    E(ANGL)=428.117    |
 | E(IMPR)=95.521     E(VDW )=14.812     E(CDIH)=30.738     E(NOE )=20.411     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1722.372        E(kin)=801.331       temperature=999.376    |
 | Etotal =921.040    grad(E)=106.075    E(BOND)=268.033    E(ANGL)=423.713    |
 | E(IMPR)=154.663    E(VDW )=15.425     E(CDIH)=37.039     E(NOE )=22.168     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1717.782        E(kin)=814.959       temperature=1016.372   |
 | Etotal =902.823    grad(E)=104.647    E(BOND)=274.915    E(ANGL)=432.441    |
 | E(IMPR)=128.612    E(VDW )=14.004     E(CDIH)=33.895     E(NOE )=18.956     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1692.595        E(kin)=841.228       temperature=1049.133   |
 | Etotal =851.368    grad(E)=98.717     E(BOND)=258.690    E(ANGL)=427.935    |
 | E(IMPR)=100.393    E(VDW )=14.115     E(CDIH)=31.311     E(NOE )=18.923     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1719.000        E(kin)=811.892       temperature=1012.546   |
 | Etotal =907.109    grad(E)=107.900    E(BOND)=291.172    E(ANGL)=433.346    |
 | E(IMPR)=113.443    E(VDW )=16.512     E(CDIH)=30.721     E(NOE )=21.915     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1696.739        E(kin)=811.535       temperature=1012.102   |
 | Etotal =885.204    grad(E)=104.850    E(BOND)=286.168    E(ANGL)=429.899    |
 | E(IMPR)=106.616    E(VDW )=17.534     E(CDIH)=28.316     E(NOE )=16.671     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1696.055        E(kin)=800.312       temperature=998.104    |
 | Etotal =895.743    grad(E)=102.414    E(BOND)=277.420    E(ANGL)=426.176    |
 | E(IMPR)=114.475    E(VDW )=18.652     E(CDIH)=30.937     E(NOE )=28.084     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1706.761        E(kin)=819.529       temperature=1022.072   |
 | Etotal =887.231    grad(E)=103.026    E(BOND)=283.076    E(ANGL)=424.302    |
 | E(IMPR)=98.112     E(VDW )=21.014     E(CDIH)=31.720     E(NOE )=29.007     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1711.859        E(kin)=783.798       temperature=977.510    |
 | Etotal =928.061    grad(E)=103.604    E(BOND)=323.019    E(ANGL)=421.723    |
 | E(IMPR)=114.938    E(VDW )=23.282     E(CDIH)=36.179     E(NOE )=8.920      |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1721.643        E(kin)=758.007       temperature=945.344    |
 | Etotal =963.636    grad(E)=111.419    E(BOND)=315.109    E(ANGL)=409.072    |
 | E(IMPR)=160.264    E(VDW )=23.863     E(CDIH)=33.709     E(NOE )=21.620     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1727.377        E(kin)=822.258       temperature=1025.475   |
 | Etotal =905.118    grad(E)=104.758    E(BOND)=291.326    E(ANGL)=416.163    |
 | E(IMPR)=119.630    E(VDW )=25.865     E(CDIH)=32.073     E(NOE )=20.061     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1736.974        E(kin)=816.050       temperature=1017.732   |
 | Etotal =920.924    grad(E)=104.017    E(BOND)=308.367    E(ANGL)=398.376    |
 | E(IMPR)=135.272    E(VDW )=27.152     E(CDIH)=34.427     E(NOE )=17.331     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1718.430        E(kin)=778.734       temperature=971.195    |
 | Etotal =939.695    grad(E)=100.124    E(BOND)=343.781    E(ANGL)=422.870    |
 | E(IMPR)=94.384     E(VDW )=25.330     E(CDIH)=35.637     E(NOE )=17.693     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1725.360        E(kin)=780.832       temperature=973.811    |
 | Etotal =944.528    grad(E)=106.306    E(BOND)=280.085    E(ANGL)=470.508    |
 | E(IMPR)=119.363    E(VDW )=24.132     E(CDIH)=32.942     E(NOE )=17.497     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1699.716        E(kin)=816.488       temperature=1018.279   |
 | Etotal =883.228    grad(E)=99.185     E(BOND)=301.944    E(ANGL)=383.771    |
 | E(IMPR)=120.601    E(VDW )=23.834     E(CDIH)=28.448     E(NOE )=24.630     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1688.255        E(kin)=766.079       temperature=955.411    |
 | Etotal =922.176    grad(E)=101.151    E(BOND)=331.758    E(ANGL)=416.664    |
 | E(IMPR)=104.628    E(VDW )=22.757     E(CDIH)=23.890     E(NOE )=22.479     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1708.423        E(kin)=822.041       temperature=1025.205   |
 | Etotal =886.382    grad(E)=96.596     E(BOND)=278.164    E(ANGL)=415.793    |
 | E(IMPR)=116.889    E(VDW )=23.217     E(CDIH)=30.397     E(NOE )=21.923     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1736.557        E(kin)=815.258       temperature=1016.745   |
 | Etotal =921.299    grad(E)=102.688    E(BOND)=290.328    E(ANGL)=437.066    |
 | E(IMPR)=103.278    E(VDW )=23.944     E(CDIH)=36.022     E(NOE )=30.661     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1726.004        E(kin)=809.349       temperature=1009.375   |
 | Etotal =916.655    grad(E)=99.022     E(BOND)=260.232    E(ANGL)=440.247    |
 | E(IMPR)=140.119    E(VDW )=23.269     E(CDIH)=36.732     E(NOE )=16.057     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1713.838        E(kin)=810.742       temperature=1011.113   |
 | Etotal =903.096    grad(E)=98.132     E(BOND)=274.492    E(ANGL)=441.154    |
 | E(IMPR)=108.729    E(VDW )=22.064     E(CDIH)=34.388     E(NOE )=22.269     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1712.395        E(kin)=780.581       temperature=973.498    |
 | Etotal =931.813    grad(E)=98.841     E(BOND)=321.133    E(ANGL)=432.604    |
 | E(IMPR)=108.024    E(VDW )=20.953     E(CDIH)=26.162     E(NOE )=22.938     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1728.329        E(kin)=777.494       temperature=969.647    |
 | Etotal =950.835    grad(E)=98.811     E(BOND)=320.415    E(ANGL)=451.619    |
 | E(IMPR)=112.493    E(VDW )=20.783     E(CDIH)=26.030     E(NOE )=19.496     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1723.542        E(kin)=843.116       temperature=1051.487   |
 | Etotal =880.426    grad(E)=96.978     E(BOND)=307.366    E(ANGL)=363.860    |
 | E(IMPR)=123.866    E(VDW )=18.786     E(CDIH)=33.033     E(NOE )=33.516     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1719.691        E(kin)=825.630       temperature=1029.680   |
 | Etotal =894.061    grad(E)=100.454    E(BOND)=348.864    E(ANGL)=358.741    |
 | E(IMPR)=108.916    E(VDW )=19.003     E(CDIH)=34.832     E(NOE )=23.705     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1709.907        E(kin)=820.614       temperature=1023.425   |
 | Etotal =889.293    grad(E)=95.871     E(BOND)=335.861    E(ANGL)=370.928    |
 | E(IMPR)=102.527    E(VDW )=20.093     E(CDIH)=35.043     E(NOE )=24.841     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1723.851        E(kin)=883.062       temperature=1101.306   |
 | Etotal =840.789    grad(E)=94.120     E(BOND)=283.549    E(ANGL)=385.157    |
 | E(IMPR)=95.200     E(VDW )=21.453     E(CDIH)=30.000     E(NOE )=25.430     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1710.734        E(kin)=807.544       temperature=1007.124   |
 | Etotal =903.190    grad(E)=99.435     E(BOND)=291.367    E(ANGL)=391.722    |
 | E(IMPR)=140.488    E(VDW )=21.211     E(CDIH)=26.594     E(NOE )=31.808     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1716.564        E(kin)=815.163       temperature=1016.627   |
 | Etotal =901.401    grad(E)=96.689     E(BOND)=279.122    E(ANGL)=432.855    |
 | E(IMPR)=122.209    E(VDW )=20.471     E(CDIH)=32.004     E(NOE )=14.740     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1711.727        E(kin)=869.964       temperature=1084.971   |
 | Etotal =841.763    grad(E)=98.648     E(BOND)=262.027    E(ANGL)=381.540    |
 | E(IMPR)=112.045    E(VDW )=20.506     E(CDIH)=42.300     E(NOE )=23.345     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1733.430        E(kin)=850.952       temperature=1061.261   |
 | Etotal =882.478    grad(E)=96.317     E(BOND)=300.857    E(ANGL)=384.110    |
 | E(IMPR)=114.578    E(VDW )=22.542     E(CDIH)=42.741     E(NOE )=17.649     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1715.941        E(kin)=823.661       temperature=1027.225   |
 | Etotal =892.280    grad(E)=97.383     E(BOND)=303.766    E(ANGL)=395.277    |
 | E(IMPR)=106.992    E(VDW )=19.971     E(CDIH)=41.441     E(NOE )=24.833     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1740.174        E(kin)=796.594       temperature=993.468    |
 | Etotal =943.581    grad(E)=103.279    E(BOND)=337.349    E(ANGL)=417.927    |
 | E(IMPR)=111.770    E(VDW )=21.425     E(CDIH)=37.437     E(NOE )=17.673     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1710.141        E(kin)=822.546       temperature=1025.834   |
 | Etotal =887.595    grad(E)=94.108     E(BOND)=291.329    E(ANGL)=426.308    |
 | E(IMPR)=94.063     E(VDW )=20.132     E(CDIH)=32.511     E(NOE )=23.252     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1722.751        E(kin)=800.570       temperature=998.426    |
 | Etotal =922.182    grad(E)=99.310     E(BOND)=310.751    E(ANGL)=425.424    |
 | E(IMPR)=116.364    E(VDW )=19.198     E(CDIH)=34.843     E(NOE )=15.601     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1697.452        E(kin)=791.262       temperature=986.818    |
 | Etotal =906.190    grad(E)=95.443     E(BOND)=296.069    E(ANGL)=429.063    |
 | E(IMPR)=103.562    E(VDW )=18.656     E(CDIH)=39.977     E(NOE )=18.864     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1708.805        E(kin)=820.182       temperature=1022.885   |
 | Etotal =888.623    grad(E)=100.703    E(BOND)=317.109    E(ANGL)=386.599    |
 | E(IMPR)=123.337    E(VDW )=18.463     E(CDIH)=27.705     E(NOE )=15.410     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1695.616        E(kin)=814.186       temperature=1015.408   |
 | Etotal =881.430    grad(E)=95.071     E(BOND)=285.246    E(ANGL)=412.111    |
 | E(IMPR)=110.693    E(VDW )=19.559     E(CDIH)=31.583     E(NOE )=22.239     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1700.852        E(kin)=839.319       temperature=1046.752   |
 | Etotal =861.533    grad(E)=100.011    E(BOND)=296.986    E(ANGL)=384.995    |
 | E(IMPR)=116.986    E(VDW )=18.976     E(CDIH)=20.412     E(NOE )=23.179     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1701.564        E(kin)=839.887       temperature=1047.460   |
 | Etotal =861.677    grad(E)=97.202     E(BOND)=270.091    E(ANGL)=419.145    |
 | E(IMPR)=111.360    E(VDW )=19.254     E(CDIH)=21.097     E(NOE )=20.731     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1686.505        E(kin)=768.993       temperature=959.045    |
 | Etotal =917.512    grad(E)=102.460    E(BOND)=323.642    E(ANGL)=439.259    |
 | E(IMPR)=92.842     E(VDW )=18.490     E(CDIH)=20.151     E(NOE )=23.129     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1673.870        E(kin)=835.324       temperature=1041.770   |
 | Etotal =838.546    grad(E)=95.573     E(BOND)=286.933    E(ANGL)=410.970    |
 | E(IMPR)=85.259     E(VDW )=16.263     E(CDIH)=21.250     E(NOE )=17.871     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1693.408        E(kin)=794.345       temperature=990.663    |
 | Etotal =899.063    grad(E)=100.495    E(BOND)=333.287    E(ANGL)=391.370    |
 | E(IMPR)=110.139    E(VDW )=16.407     E(CDIH)=30.036     E(NOE )=17.825     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1709.106        E(kin)=858.670       temperature=1070.886   |
 | Etotal =850.436    grad(E)=96.666     E(BOND)=300.012    E(ANGL)=370.165    |
 | E(IMPR)=115.579    E(VDW )=16.443     E(CDIH)=25.519     E(NOE )=22.718     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1701.950        E(kin)=818.859       temperature=1021.236   |
 | Etotal =883.091    grad(E)=100.493    E(BOND)=273.517    E(ANGL)=432.393    |
 | E(IMPR)=115.619    E(VDW )=16.444     E(CDIH)=27.038     E(NOE )=18.081     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1704.400        E(kin)=806.745       temperature=1006.127   |
 | Etotal =897.655    grad(E)=102.586    E(BOND)=329.498    E(ANGL)=389.985    |
 | E(IMPR)=102.272    E(VDW )=16.911     E(CDIH)=33.522     E(NOE )=25.467     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1735.469        E(kin)=797.237       temperature=994.269    |
 | Etotal =938.232    grad(E)=104.347    E(BOND)=316.527    E(ANGL)=420.125    |
 | E(IMPR)=117.900    E(VDW )=17.640     E(CDIH)=26.002     E(NOE )=40.040     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1712.035        E(kin)=802.109       temperature=1000.346   |
 | Etotal =909.926    grad(E)=102.394    E(BOND)=331.307    E(ANGL)=392.875    |
 | E(IMPR)=108.219    E(VDW )=18.716     E(CDIH)=29.126     E(NOE )=29.682     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1711.757        E(kin)=818.631       temperature=1020.952   |
 | Etotal =893.126    grad(E)=97.604     E(BOND)=303.501    E(ANGL)=417.441    |
 | E(IMPR)=104.307    E(VDW )=18.747     E(CDIH)=30.252     E(NOE )=18.878     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1707.834        E(kin)=839.106       temperature=1046.487   |
 | Etotal =868.728    grad(E)=98.249     E(BOND)=285.952    E(ANGL)=411.911    |
 | E(IMPR)=90.837     E(VDW )=18.060     E(CDIH)=37.075     E(NOE )=24.894     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1707.061        E(kin)=835.378       temperature=1041.838   |
 | Etotal =871.683    grad(E)=100.436    E(BOND)=297.347    E(ANGL)=412.731    |
 | E(IMPR)=103.314    E(VDW )=15.032     E(CDIH)=36.296     E(NOE )=6.963      |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1703.670        E(kin)=795.701       temperature=992.354    |
 | Etotal =907.970    grad(E)=100.164    E(BOND)=338.495    E(ANGL)=390.005    |
 | E(IMPR)=100.910    E(VDW )=14.915     E(CDIH)=44.936     E(NOE )=18.709     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1726.610        E(kin)=753.129       temperature=939.261    |
 | Etotal =973.481    grad(E)=101.491    E(BOND)=351.230    E(ANGL)=457.472    |
 | E(IMPR)=79.348     E(VDW )=13.606     E(CDIH)=46.874     E(NOE )=24.952     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1730.911        E(kin)=806.451       temperature=1005.761   |
 | Etotal =924.459    grad(E)=103.194    E(BOND)=291.220    E(ANGL)=427.911    |
 | E(IMPR)=132.734    E(VDW )=13.411     E(CDIH)=38.441     E(NOE )=20.744     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1722.123        E(kin)=743.676       temperature=927.471    |
 | Etotal =978.447    grad(E)=106.364    E(BOND)=323.490    E(ANGL)=456.896    |
 | E(IMPR)=126.815    E(VDW )=13.133     E(CDIH)=36.398     E(NOE )=21.716     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1706.415        E(kin)=861.029       temperature=1073.828   |
 | Etotal =845.386    grad(E)=97.773     E(BOND)=300.925    E(ANGL)=368.649    |
 | E(IMPR)=114.531    E(VDW )=15.048     E(CDIH)=38.574     E(NOE )=7.660      |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1707.883        E(kin)=811.406       temperature=1011.941   |
 | Etotal =896.477    grad(E)=98.879     E(BOND)=275.875    E(ANGL)=432.322    |
 | E(IMPR)=120.508    E(VDW )=15.114     E(CDIH)=35.056     E(NOE )=17.602     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1699.745        E(kin)=848.710       temperature=1058.464   |
 | Etotal =851.035    grad(E)=94.242     E(BOND)=256.593    E(ANGL)=419.841    |
 | E(IMPR)=112.071    E(VDW )=17.598     E(CDIH)=25.791     E(NOE )=19.141     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1682.139        E(kin)=785.799       temperature=980.006    |
 | Etotal =896.340    grad(E)=98.650     E(BOND)=336.973    E(ANGL)=382.466    |
 | E(IMPR)=96.491     E(VDW )=18.252     E(CDIH)=24.256     E(NOE )=37.901     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1712.859        E(kin)=765.680       temperature=954.914    |
 | Etotal =947.179    grad(E)=107.643    E(BOND)=337.173    E(ANGL)=414.017    |
 | E(IMPR)=129.664    E(VDW )=19.542     E(CDIH)=25.367     E(NOE )=21.415     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1706.535        E(kin)=772.893       temperature=963.909    |
 | Etotal =933.642    grad(E)=102.847    E(BOND)=287.333    E(ANGL)=454.976    |
 | E(IMPR)=111.724    E(VDW )=18.114     E(CDIH)=39.473     E(NOE )=22.022     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1708.439        E(kin)=779.054       temperature=971.594    |
 | Etotal =929.384    grad(E)=99.400     E(BOND)=310.984    E(ANGL)=428.300    |
 | E(IMPR)=114.690    E(VDW )=17.897     E(CDIH)=31.335     E(NOE )=26.178     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1710.844        E(kin)=789.951       temperature=985.183    |
 | Etotal =920.893    grad(E)=103.213    E(BOND)=289.306    E(ANGL)=452.505    |
 | E(IMPR)=113.379    E(VDW )=18.348     E(CDIH)=28.599     E(NOE )=18.756     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1717.265        E(kin)=849.163       temperature=1059.029   |
 | Etotal =868.102    grad(E)=100.654    E(BOND)=241.230    E(ANGL)=429.213    |
 | E(IMPR)=125.295    E(VDW )=16.940     E(CDIH)=29.816     E(NOE )=25.609     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1692.396        E(kin)=846.544       temperature=1055.763   |
 | Etotal =845.852    grad(E)=95.948     E(BOND)=291.903    E(ANGL)=391.370    |
 | E(IMPR)=106.225    E(VDW )=15.920     E(CDIH)=24.763     E(NOE )=15.671     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1731.259        E(kin)=830.769       temperature=1036.090   |
 | Etotal =900.489    grad(E)=101.621    E(BOND)=292.129    E(ANGL)=427.276    |
 | E(IMPR)=120.976    E(VDW )=15.893     E(CDIH)=24.287     E(NOE )=19.929     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1698.791        E(kin)=822.235       temperature=1025.447   |
 | Etotal =876.556    grad(E)=99.014     E(BOND)=282.324    E(ANGL)=420.633    |
 | E(IMPR)=115.352    E(VDW )=14.499     E(CDIH)=27.709     E(NOE )=16.039     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1682.155        E(kin)=800.582       temperature=998.442    |
 | Etotal =881.573    grad(E)=96.895     E(BOND)=305.124    E(ANGL)=391.704    |
 | E(IMPR)=127.574    E(VDW )=14.152     E(CDIH)=25.167     E(NOE )=17.852     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1688.383        E(kin)=800.527       temperature=998.373    |
 | Etotal =887.856    grad(E)=99.149     E(BOND)=291.376    E(ANGL)=425.136    |
 | E(IMPR)=111.216    E(VDW )=14.251     E(CDIH)=26.152     E(NOE )=19.725     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1712.541        E(kin)=803.466       temperature=1002.039   |
 | Etotal =909.075    grad(E)=102.462    E(BOND)=303.365    E(ANGL)=414.039    |
 | E(IMPR)=131.422    E(VDW )=15.673     E(CDIH)=28.619     E(NOE )=15.956     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1694.349        E(kin)=786.887       temperature=981.362    |
 | Etotal =907.462    grad(E)=100.958    E(BOND)=342.478    E(ANGL)=387.017    |
 | E(IMPR)=112.135    E(VDW )=14.976     E(CDIH)=34.972     E(NOE )=15.883     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1696.296        E(kin)=801.043       temperature=999.016    |
 | Etotal =895.254    grad(E)=100.329    E(BOND)=300.818    E(ANGL)=456.172    |
 | E(IMPR)=79.597     E(VDW )=15.665     E(CDIH)=27.243     E(NOE )=15.759     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1695.384        E(kin)=787.349       temperature=981.938    |
 | Etotal =908.035    grad(E)=96.740     E(BOND)=328.899    E(ANGL)=430.043    |
 | E(IMPR)=90.997     E(VDW )=15.912     E(CDIH)=21.202     E(NOE )=20.982     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1689.352        E(kin)=778.324       temperature=970.682    |
 | Etotal =911.028    grad(E)=101.730    E(BOND)=331.279    E(ANGL)=397.235    |
 | E(IMPR)=118.739    E(VDW )=17.306     E(CDIH)=27.366     E(NOE )=19.103     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1694.891        E(kin)=826.879       temperature=1031.237   |
 | Etotal =868.013    grad(E)=96.481     E(BOND)=281.014    E(ANGL)=396.600    |
 | E(IMPR)=127.250    E(VDW )=18.161     E(CDIH)=35.348     E(NOE )=9.640      |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1713.805        E(kin)=806.558       temperature=1005.894   |
 | Etotal =907.248    grad(E)=99.400     E(BOND)=316.026    E(ANGL)=406.450    |
 | E(IMPR)=120.412    E(VDW )=18.670     E(CDIH)=37.486     E(NOE )=8.204      |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1711.090        E(kin)=763.696       temperature=952.440    |
 | Etotal =947.393    grad(E)=104.281    E(BOND)=322.763    E(ANGL)=441.582    |
 | E(IMPR)=115.080    E(VDW )=18.285     E(CDIH)=31.742     E(NOE )=17.942     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1704.494        E(kin)=816.546       temperature=1018.351   |
 | Etotal =887.948    grad(E)=99.373     E(BOND)=301.758    E(ANGL)=414.202    |
 | E(IMPR)=100.275    E(VDW )=19.475     E(CDIH)=35.445     E(NOE )=16.794     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1721.769        E(kin)=777.221       temperature=969.307    |
 | Etotal =944.548    grad(E)=102.998    E(BOND)=300.343    E(ANGL)=439.682    |
 | E(IMPR)=125.925    E(VDW )=20.348     E(CDIH)=35.657     E(NOE )=22.593     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1708.387        E(kin)=753.168       temperature=939.310    |
 | Etotal =955.218    grad(E)=104.239    E(BOND)=301.015    E(ANGL)=452.219    |
 | E(IMPR)=139.468    E(VDW )=21.384     E(CDIH)=28.963     E(NOE )=12.169     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1695.663        E(kin)=810.209       temperature=1010.448   |
 | Etotal =885.454    grad(E)=98.695     E(BOND)=264.867    E(ANGL)=410.074    |
 | E(IMPR)=130.554    E(VDW )=20.335     E(CDIH)=39.310     E(NOE )=20.314     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1715.909        E(kin)=803.445       temperature=1002.012   |
 | Etotal =912.464    grad(E)=99.610     E(BOND)=310.260    E(ANGL)=422.791    |
 | E(IMPR)=97.233     E(VDW )=20.009     E(CDIH)=33.274     E(NOE )=28.897     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1727.791        E(kin)=825.092       temperature=1029.009   |
 | Etotal =902.699    grad(E)=102.476    E(BOND)=289.750    E(ANGL)=400.680    |
 | E(IMPR)=142.179    E(VDW )=18.583     E(CDIH)=30.170     E(NOE )=21.337     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1759.637        E(kin)=797.422       temperature=994.501    |
 | Etotal =962.214    grad(E)=104.939    E(BOND)=344.374    E(ANGL)=419.351    |
 | E(IMPR)=107.598    E(VDW )=17.158     E(CDIH)=38.889     E(NOE )=34.844     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1733.350        E(kin)=825.104       temperature=1029.025   |
 | Etotal =908.246    grad(E)=102.864    E(BOND)=299.513    E(ANGL)=402.556    |
 | E(IMPR)=126.599    E(VDW )=16.839     E(CDIH)=34.372     E(NOE )=28.366     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3160.151        E(kin)=791.139       temperature=986.664    |
 | Etotal =2369.013   grad(E)=132.365    E(BOND)=298.554    E(ANGL)=433.864    |
 | E(IMPR)=140.272    E(VDW )=10.461     E(CDIH)=1459.780   E(NOE )=26.081     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1599.593        E(kin)=738.782       temperature=921.368    |
 | Etotal =860.811    grad(E)=79.801     E(BOND)=220.931    E(ANGL)=378.854    |
 | E(IMPR)=91.886     E(VDW )=13.197     E(CDIH)=64.416     E(NOE )=91.527     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969862     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1604.177        E(kin)=738.782       temperature=921.368    |
 | Etotal =865.395    grad(E)=79.801     E(BOND)=220.931    E(ANGL)=378.854    |
 | E(IMPR)=91.886     E(VDW )=17.781     E(CDIH)=64.416     E(NOE )=91.527     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1517.222        E(kin)=772.473       temperature=963.386    |
 | Etotal =744.749    grad(E)=76.642     E(BOND)=175.544    E(ANGL)=359.751    |
 | E(IMPR)=76.615     E(VDW )=16.153     E(CDIH)=31.589     E(NOE )=85.097     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.07043     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1522.723        E(kin)=772.473       temperature=963.386    |
 | Etotal =750.250    grad(E)=76.646     E(BOND)=175.544    E(ANGL)=359.751    |
 | E(IMPR)=76.615     E(VDW )=21.654     E(CDIH)=31.589     E(NOE )=85.097     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1436.046        E(kin)=672.508       temperature=838.715    |
 | Etotal =763.538    grad(E)=76.842     E(BOND)=218.623    E(ANGL)=341.757    |
 | E(IMPR)=66.781     E(VDW )=9.121      E(CDIH)=35.794     E(NOE )=91.462     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986723     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1438.660        E(kin)=672.508       temperature=838.715    |
 | Etotal =766.152    grad(E)=76.843     E(BOND)=218.623    E(ANGL)=341.757    |
 | E(IMPR)=66.781     E(VDW )=11.735     E(CDIH)=35.794     E(NOE )=91.462     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1325.034        E(kin)=613.758       temperature=765.445    |
 | Etotal =711.276    grad(E)=75.924     E(BOND)=210.343    E(ANGL)=329.274    |
 | E(IMPR)=69.004     E(VDW )=12.685     E(CDIH)=36.405     E(NOE )=53.565     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.956806     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1328.757        E(kin)=613.758       temperature=765.445    |
 | Etotal =714.999    grad(E)=75.929     E(BOND)=210.343    E(ANGL)=329.274    |
 | E(IMPR)=69.004     E(VDW )=16.408     E(CDIH)=36.405     E(NOE )=53.565     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1292.540        E(kin)=642.888       temperature=801.774    |
 | Etotal =649.652    grad(E)=78.390     E(BOND)=180.559    E(ANGL)=286.495    |
 | E(IMPR)=76.113     E(VDW )=17.559     E(CDIH)=21.153     E(NOE )=67.773     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06903     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1297.606        E(kin)=642.888       temperature=801.774    |
 | Etotal =654.718    grad(E)=78.397     E(BOND)=180.559    E(ANGL)=286.495    |
 | E(IMPR)=76.113     E(VDW )=22.625     E(CDIH)=21.153     E(NOE )=67.773     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1261.250        E(kin)=594.508       temperature=741.438    |
 | Etotal =666.742    grad(E)=76.085     E(BOND)=177.616    E(ANGL)=285.423    |
 | E(IMPR)=75.870     E(VDW )=35.284     E(CDIH)=30.696     E(NOE )=61.852     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05920     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1272.584        E(kin)=594.508       temperature=741.438    |
 | Etotal =678.076    grad(E)=76.088     E(BOND)=177.616    E(ANGL)=285.423    |
 | E(IMPR)=75.870     E(VDW )=46.618     E(CDIH)=30.696     E(NOE )=61.852     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1180.662        E(kin)=507.794       temperature=633.293    |
 | Etotal =672.868    grad(E)=78.191     E(BOND)=212.748    E(ANGL)=276.219    |
 | E(IMPR)=70.365     E(VDW )=37.442     E(CDIH)=31.134     E(NOE )=44.960     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.974296     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1192.244        E(kin)=507.794       temperature=633.293    |
 | Etotal =684.450    grad(E)=78.199     E(BOND)=212.748    E(ANGL)=276.219    |
 | E(IMPR)=70.365     E(VDW )=49.024     E(CDIH)=31.134     E(NOE )=44.960     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1093.903        E(kin)=485.726       temperature=605.771    |
 | Etotal =608.177    grad(E)=73.793     E(BOND)=179.750    E(ANGL)=252.845    |
 | E(IMPR)=59.227     E(VDW )=37.946     E(CDIH)=22.569     E(NOE )=55.840     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00962     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1104.973        E(kin)=485.726       temperature=605.771    |
 | Etotal =619.247    grad(E)=73.810     E(BOND)=179.750    E(ANGL)=252.845    |
 | E(IMPR)=59.227     E(VDW )=49.016     E(CDIH)=22.569     E(NOE )=55.840     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1018.360        E(kin)=433.956       temperature=541.206    |
 | Etotal =584.404    grad(E)=68.471     E(BOND)=155.965    E(ANGL)=257.190    |
 | E(IMPR)=51.808     E(VDW )=29.228     E(CDIH)=13.477     E(NOE )=76.735     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.984011     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1025.230        E(kin)=433.956       temperature=541.206    |
 | Etotal =591.274    grad(E)=68.476     E(BOND)=155.965    E(ANGL)=257.190    |
 | E(IMPR)=51.808     E(VDW )=36.098     E(CDIH)=13.477     E(NOE )=76.735     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=901.345         E(kin)=436.943       temperature=544.931    |
 | Etotal =464.402    grad(E)=64.948     E(BOND)=129.238    E(ANGL)=182.966    |
 | E(IMPR)=52.847     E(VDW )=27.741     E(CDIH)=12.986     E(NOE )=58.623     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.08986     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=907.843         E(kin)=436.943       temperature=544.931    |
 | Etotal =470.900    grad(E)=64.981     E(BOND)=129.238    E(ANGL)=182.966    |
 | E(IMPR)=52.847     E(VDW )=34.240     E(CDIH)=12.986     E(NOE )=58.623     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=837.179         E(kin)=350.481       temperature=437.101    |
 | Etotal =486.697    grad(E)=63.716     E(BOND)=138.319    E(ANGL)=199.481    |
 | E(IMPR)=48.364     E(VDW )=26.227     E(CDIH)=38.401     E(NOE )=35.905     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.971335     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=842.494         E(kin)=350.481       temperature=437.101    |
 | Etotal =492.013    grad(E)=63.725     E(BOND)=138.319    E(ANGL)=199.481    |
 | E(IMPR)=48.364     E(VDW )=31.543     E(CDIH)=38.401     E(NOE )=35.905     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=764.158         E(kin)=324.683       temperature=404.927    |
 | Etotal =439.475    grad(E)=60.962     E(BOND)=111.146    E(ANGL)=171.895    |
 | E(IMPR)=46.748     E(VDW )=30.039     E(CDIH)=35.925     E(NOE )=43.723     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01232     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=769.615         E(kin)=324.683       temperature=404.927    |
 | Etotal =444.932    grad(E)=60.988     E(BOND)=111.146    E(ANGL)=171.895    |
 | E(IMPR)=46.748     E(VDW )=35.495     E(CDIH)=35.925     E(NOE )=43.723     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=683.362         E(kin)=275.916       temperature=344.107    |
 | Etotal =407.446    grad(E)=56.927     E(BOND)=109.416    E(ANGL)=151.374    |
 | E(IMPR)=35.721     E(VDW )=36.549     E(CDIH)=31.819     E(NOE )=42.567     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983164     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=689.900         E(kin)=275.916       temperature=344.107    |
 | Etotal =413.984    grad(E)=56.917     E(BOND)=109.416    E(ANGL)=151.374    |
 | E(IMPR)=35.721     E(VDW )=43.087     E(CDIH)=31.819     E(NOE )=42.567     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=599.422         E(kin)=240.215       temperature=299.583    |
 | Etotal =359.207    grad(E)=53.822     E(BOND)=89.297     E(ANGL)=133.104    |
 | E(IMPR)=34.679     E(VDW )=17.561     E(CDIH)=35.844     E(NOE )=48.722     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.998609     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=601.667         E(kin)=240.215       temperature=299.583    |
 | Etotal =361.452    grad(E)=53.813     E(BOND)=89.297     E(ANGL)=133.104    |
 | E(IMPR)=34.679     E(VDW )=19.806     E(CDIH)=35.844     E(NOE )=48.722     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=514.747         E(kin)=206.145       temperature=257.092    |
 | Etotal =308.602    grad(E)=48.636     E(BOND)=70.179     E(ANGL)=109.660    |
 | E(IMPR)=30.559     E(VDW )=20.783     E(CDIH)=30.291     E(NOE )=47.129     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02837     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=516.429         E(kin)=206.145       temperature=257.092    |
 | Etotal =310.284    grad(E)=48.595     E(BOND)=70.179     E(ANGL)=109.660    |
 | E(IMPR)=30.559     E(VDW )=22.465     E(CDIH)=30.291     E(NOE )=47.129     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=442.973         E(kin)=158.691       temperature=197.911    |
 | Etotal =284.282    grad(E)=46.708     E(BOND)=68.628     E(ANGL)=94.862     |
 | E(IMPR)=25.965     E(VDW )=14.557     E(CDIH)=28.997     E(NOE )=51.273     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989554     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=443.534         E(kin)=158.691       temperature=197.911    |
 | Etotal =284.842    grad(E)=46.723     E(BOND)=68.628     E(ANGL)=94.862     |
 | E(IMPR)=25.965     E(VDW )=15.118     E(CDIH)=28.997     E(NOE )=51.273     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=356.522         E(kin)=116.632       temperature=145.457    |
 | Etotal =239.889    grad(E)=39.941     E(BOND)=46.267     E(ANGL)=87.000     |
 | E(IMPR)=16.134     E(VDW )=14.899     E(CDIH)=25.979     E(NOE )=49.609     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969716     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=357.355         E(kin)=116.632       temperature=145.457    |
 | Etotal =240.723    grad(E)=39.966     E(BOND)=46.267     E(ANGL)=87.000     |
 | E(IMPR)=16.134     E(VDW )=15.733     E(CDIH)=25.979     E(NOE )=49.609     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=270.468         E(kin)=84.035        temperature=104.804    |
 | Etotal =186.433    grad(E)=31.694     E(BOND)=32.827     E(ANGL)=52.763     |
 | E(IMPR)=13.474     E(VDW )=7.863      E(CDIH)=26.592     E(NOE )=52.916     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04804     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =136.031    grad(E)=2.858      E(BOND)=5.786      E(ANGL)=19.136     |
 | E(IMPR)=3.237      E(VDW )=31.856     E(CDIH)=23.782     E(NOE )=52.236     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =131.818    grad(E)=1.427      E(BOND)=5.388      E(ANGL)=18.803     |
 | E(IMPR)=2.633      E(VDW )=27.345     E(CDIH)=22.920     E(NOE )=54.729     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =129.572    grad(E)=1.397      E(BOND)=4.963      E(ANGL)=18.965     |
 | E(IMPR)=2.600      E(VDW )=24.864     E(CDIH)=23.271     E(NOE )=54.909     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.585    grad(E)=0.997      E(BOND)=4.642      E(ANGL)=17.983     |
 | E(IMPR)=2.531      E(VDW )=23.969     E(CDIH)=23.670     E(NOE )=54.789     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =126.247    grad(E)=1.182      E(BOND)=4.491      E(ANGL)=18.143     |
 | E(IMPR)=2.334      E(VDW )=23.805     E(CDIH)=23.309     E(NOE )=54.164     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.060    grad(E)=0.979      E(BOND)=4.540      E(ANGL)=18.066     |
 | E(IMPR)=2.501      E(VDW )=23.568     E(CDIH)=23.727     E(NOE )=52.657     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =124.131    grad(E)=1.157      E(BOND)=4.545      E(ANGL)=18.617     |
 | E(IMPR)=2.482      E(VDW )=23.270     E(CDIH)=23.581     E(NOE )=51.637     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.503    grad(E)=1.275      E(BOND)=4.448      E(ANGL)=18.642     |
 | E(IMPR)=2.465      E(VDW )=23.164     E(CDIH)=23.295     E(NOE )=51.489     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =123.070    grad(E)=0.712      E(BOND)=4.227      E(ANGL)=18.344     |
 | E(IMPR)=2.371      E(VDW )=23.013     E(CDIH)=23.091     E(NOE )=52.026     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.506    grad(E)=0.917      E(BOND)=4.218      E(ANGL)=18.053     |
 | E(IMPR)=2.258      E(VDW )=22.707     E(CDIH)=22.806     E(NOE )=52.464     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.162    grad(E)=0.663      E(BOND)=4.096      E(ANGL)=17.805     |
 | E(IMPR)=2.315      E(VDW )=22.921     E(CDIH)=22.605     E(NOE )=52.421     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.825    grad(E)=0.515      E(BOND)=4.193      E(ANGL)=18.010     |
 | E(IMPR)=2.358      E(VDW )=22.801     E(CDIH)=22.844     E(NOE )=51.619     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.501    grad(E)=0.635      E(BOND)=4.416      E(ANGL)=18.128     |
 | E(IMPR)=2.392      E(VDW )=22.725     E(CDIH)=22.807     E(NOE )=51.032     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.152    grad(E)=0.701      E(BOND)=4.347      E(ANGL)=17.964     |
 | E(IMPR)=2.312      E(VDW )=22.700     E(CDIH)=22.388     E(NOE )=51.441     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.908    grad(E)=0.547      E(BOND)=4.161      E(ANGL)=18.035     |
 | E(IMPR)=2.297      E(VDW )=22.607     E(CDIH)=22.358     E(NOE )=51.450     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.645    grad(E)=0.569      E(BOND)=4.067      E(ANGL)=18.028     |
 | E(IMPR)=2.310      E(VDW )=22.266     E(CDIH)=22.282     E(NOE )=51.693     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.435    grad(E)=0.524      E(BOND)=4.118      E(ANGL)=18.067     |
 | E(IMPR)=2.326      E(VDW )=21.834     E(CDIH)=22.348     E(NOE )=51.742     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.195    grad(E)=0.519      E(BOND)=4.106      E(ANGL)=18.196     |
 | E(IMPR)=2.327      E(VDW )=21.536     E(CDIH)=22.721     E(NOE )=51.310     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.075    grad(E)=0.288      E(BOND)=4.100      E(ANGL)=18.062     |
 | E(IMPR)=2.309      E(VDW )=21.555     E(CDIH)=22.820     E(NOE )=51.228     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.980    grad(E)=0.261      E(BOND)=4.136      E(ANGL)=17.971     |
 | E(IMPR)=2.291      E(VDW )=21.461     E(CDIH)=22.944     E(NOE )=51.177     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.877    grad(E)=0.395      E(BOND)=4.197      E(ANGL)=17.939     |
 | E(IMPR)=2.344      E(VDW )=21.291     E(CDIH)=22.918     E(NOE )=51.187     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.761    grad(E)=0.234      E(BOND)=4.156      E(ANGL)=17.798     |
 | E(IMPR)=2.335      E(VDW )=21.296     E(CDIH)=22.797     E(NOE )=51.380     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.622    grad(E)=0.468      E(BOND)=4.228      E(ANGL)=17.794     |
 | E(IMPR)=2.289      E(VDW )=20.974     E(CDIH)=22.631     E(NOE )=51.706     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.464    grad(E)=0.321      E(BOND)=4.144      E(ANGL)=17.600     |
 | E(IMPR)=2.290      E(VDW )=20.961     E(CDIH)=22.716     E(NOE )=51.753     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.252    grad(E)=0.506      E(BOND)=4.145      E(ANGL)=17.437     |
 | E(IMPR)=2.288      E(VDW )=20.711     E(CDIH)=22.597     E(NOE )=52.074     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.031    grad(E)=0.416      E(BOND)=4.079      E(ANGL)=17.488     |
 | E(IMPR)=2.351      E(VDW )=20.397     E(CDIH)=22.732     E(NOE )=51.984     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.837    grad(E)=0.455      E(BOND)=4.166      E(ANGL)=17.518     |
 | E(IMPR)=2.331      E(VDW )=20.263     E(CDIH)=22.658     E(NOE )=51.901     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.682    grad(E)=0.330      E(BOND)=4.029      E(ANGL)=17.482     |
 | E(IMPR)=2.313      E(VDW )=20.348     E(CDIH)=22.480     E(NOE )=52.031     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.546    grad(E)=0.440      E(BOND)=3.993      E(ANGL)=17.507     |
 | E(IMPR)=2.331      E(VDW )=20.287     E(CDIH)=22.590     E(NOE )=51.839     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.424    grad(E)=0.290      E(BOND)=4.015      E(ANGL)=17.668     |
 | E(IMPR)=2.335      E(VDW )=20.255     E(CDIH)=22.620     E(NOE )=51.532     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.329    grad(E)=0.375      E(BOND)=4.020      E(ANGL)=17.851     |
 | E(IMPR)=2.305      E(VDW )=20.253     E(CDIH)=22.563     E(NOE )=51.337     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.246    grad(E)=0.266      E(BOND)=4.011      E(ANGL)=17.953     |
 | E(IMPR)=2.310      E(VDW )=20.360     E(CDIH)=22.438     E(NOE )=51.174     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0001 -----------------------
 | Etotal =118.199    grad(E)=0.177      E(BOND)=3.982      E(ANGL)=17.942     |
 | E(IMPR)=2.342      E(VDW )=20.483     E(CDIH)=22.388     E(NOE )=51.063     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.160    grad(E)=0.202      E(BOND)=3.951      E(ANGL)=17.839     |
 | E(IMPR)=2.340      E(VDW )=20.600     E(CDIH)=22.368     E(NOE )=51.062     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.109    grad(E)=0.209      E(BOND)=3.962      E(ANGL)=17.847     |
 | E(IMPR)=2.327      E(VDW )=20.582     E(CDIH)=22.337     E(NOE )=51.055     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.064    grad(E)=0.176      E(BOND)=3.981      E(ANGL)=17.790     |
 | E(IMPR)=2.342      E(VDW )=20.451     E(CDIH)=22.372     E(NOE )=51.128     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.017    grad(E)=0.228      E(BOND)=4.018      E(ANGL)=17.745     |
 | E(IMPR)=2.351      E(VDW )=20.290     E(CDIH)=22.357     E(NOE )=51.257     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.974    grad(E)=0.189      E(BOND)=4.036      E(ANGL)=17.719     |
 | E(IMPR)=2.354      E(VDW )=20.306     E(CDIH)=22.468     E(NOE )=51.090     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.936    grad(E)=0.216      E(BOND)=3.976      E(ANGL)=17.669     |
 | E(IMPR)=2.349      E(VDW )=20.297     E(CDIH)=22.486     E(NOE )=51.159     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.900    grad(E)=0.196      E(BOND)=3.977      E(ANGL)=17.675     |
 | E(IMPR)=2.357      E(VDW )=20.128     E(CDIH)=22.488     E(NOE )=51.275     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   5.925 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -0.925  E(NOE)=  33.742

 NOEPRI: RMS diff. =   0.075,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.075,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.754234E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -50.601  Energy=    0.027 C=    1.000 Equil=  -70.065 Delta=   -9.464
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
      7    SER  N   
 Dihedral=  165.020  Energy=    0.018 C=    1.000 Equil=  147.356 Delta=   -7.664
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=   -7.709  Energy=    0.060 C=    1.000 Equil=  -31.762 Delta=  -14.053
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   3.922
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    3.92172     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.382373E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.484
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.483695     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.329
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.328951     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_14.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_14.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.161528280E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.26160      0.29038      0.00693
         ang. mom. [amu A/ps]  : -10526.57952   1848.80037  31810.88943
         kin. ener. [Kcal/mol] :      4.91206
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1625.325        E(kin)=845.797       temperature=1054.831   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1947.010        E(kin)=791.386       temperature=986.973    |
 | Etotal =1155.624   grad(E)=58.105     E(BOND)=226.758    E(ANGL)=367.749    |
 | E(IMPR)=86.513     E(VDW )=11.343     E(CDIH)=137.681    E(NOE )=325.580    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1882.215        E(kin)=835.565       temperature=1042.070   |
 | Etotal =1046.650   grad(E)=53.226     E(BOND)=197.761    E(ANGL)=357.059    |
 | E(IMPR)=90.120     E(VDW )=15.217     E(CDIH)=104.807    E(NOE )=281.686    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1799.023        E(kin)=820.696       temperature=1023.527   |
 | Etotal =978.326    grad(E)=53.920     E(BOND)=176.060    E(ANGL)=348.950    |
 | E(IMPR)=85.521     E(VDW )=17.390     E(CDIH)=96.153     E(NOE )=254.252    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1813.945        E(kin)=774.875       temperature=966.381    |
 | Etotal =1039.070   grad(E)=55.383     E(BOND)=183.454    E(ANGL)=420.899    |
 | E(IMPR)=113.922    E(VDW )=20.179     E(CDIH)=97.212     E(NOE )=203.404    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1789.519        E(kin)=824.243       temperature=1027.951   |
 | Etotal =965.276    grad(E)=53.495     E(BOND)=193.109    E(ANGL)=388.890    |
 | E(IMPR)=81.216     E(VDW )=22.431     E(CDIH)=84.354     E(NOE )=195.276    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1640.210        E(kin)=817.068       temperature=1019.002   |
 | Etotal =823.143    grad(E)=51.127     E(BOND)=165.450    E(ANGL)=332.001    |
 | E(IMPR)=70.792     E(VDW )=23.257     E(CDIH)=80.288     E(NOE )=151.355    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1616.207        E(kin)=776.721       temperature=968.684    |
 | Etotal =839.486    grad(E)=52.011     E(BOND)=167.121    E(ANGL)=337.955    |
 | E(IMPR)=95.557     E(VDW )=21.364     E(CDIH)=82.557     E(NOE )=134.931    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1626.659        E(kin)=817.537       temperature=1019.587   |
 | Etotal =809.121    grad(E)=51.072     E(BOND)=148.574    E(ANGL)=325.746    |
 | E(IMPR)=101.515    E(VDW )=23.802     E(CDIH)=107.021    E(NOE )=102.464    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1662.099        E(kin)=806.818       temperature=1006.219   |
 | Etotal =855.281    grad(E)=52.449     E(BOND)=171.081    E(ANGL)=380.468    |
 | E(IMPR)=81.259     E(VDW )=23.340     E(CDIH)=94.670     E(NOE )=104.463    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1615.861        E(kin)=804.158       temperature=1002.901   |
 | Etotal =811.703    grad(E)=52.719     E(BOND)=182.989    E(ANGL)=356.324    |
 | E(IMPR)=64.882     E(VDW )=19.867     E(CDIH)=65.865     E(NOE )=121.776    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1613.269        E(kin)=796.115       temperature=992.871    |
 | Etotal =817.154    grad(E)=52.399     E(BOND)=178.920    E(ANGL)=351.705    |
 | E(IMPR)=63.500     E(VDW )=18.044     E(CDIH)=69.225     E(NOE )=135.761    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1629.081        E(kin)=799.616       temperature=997.236    |
 | Etotal =829.466    grad(E)=53.844     E(BOND)=193.270    E(ANGL)=346.846    |
 | E(IMPR)=94.165     E(VDW )=15.568     E(CDIH)=51.745     E(NOE )=127.873    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1590.791        E(kin)=776.618       temperature=968.555    |
 | Etotal =814.173    grad(E)=52.418     E(BOND)=161.898    E(ANGL)=373.662    |
 | E(IMPR)=81.916     E(VDW )=13.712     E(CDIH)=55.044     E(NOE )=127.942    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1554.919        E(kin)=816.810       temperature=1018.680   |
 | Etotal =738.109    grad(E)=52.937     E(BOND)=196.813    E(ANGL)=322.148    |
 | E(IMPR)=98.152     E(VDW )=12.038     E(CDIH)=50.316     E(NOE )=58.641     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1555.846        E(kin)=810.585       temperature=1010.917   |
 | Etotal =745.261    grad(E)=51.417     E(BOND)=175.346    E(ANGL)=376.265    |
 | E(IMPR)=101.822    E(VDW )=13.641     E(CDIH)=45.057     E(NOE )=33.129     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1528.924        E(kin)=818.768       temperature=1021.122   |
 | Etotal =710.156    grad(E)=50.642     E(BOND)=166.490    E(ANGL)=373.881    |
 | E(IMPR)=73.422     E(VDW )=14.682     E(CDIH)=36.460     E(NOE )=45.221     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1464.380        E(kin)=819.705       temperature=1022.291   |
 | Etotal =644.674    grad(E)=50.579     E(BOND)=169.984    E(ANGL)=320.597    |
 | E(IMPR)=64.402     E(VDW )=14.540     E(CDIH)=48.451     E(NOE )=26.701     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1454.671        E(kin)=811.853       temperature=1012.498   |
 | Etotal =642.819    grad(E)=49.484     E(BOND)=166.691    E(ANGL)=295.132    |
 | E(IMPR)=84.198     E(VDW )=21.548     E(CDIH)=38.543     E(NOE )=36.706     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1433.186        E(kin)=779.990       temperature=972.761    |
 | Etotal =653.196    grad(E)=51.561     E(BOND)=159.614    E(ANGL)=315.480    |
 | E(IMPR)=76.444     E(VDW )=25.954     E(CDIH)=30.179     E(NOE )=45.524     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1568.793        E(kin)=798.896       temperature=996.339    |
 | Etotal =769.897    grad(E)=53.539     E(BOND)=161.262    E(ANGL)=371.074    |
 | E(IMPR)=105.279    E(VDW )=31.574     E(CDIH)=30.188     E(NOE )=70.521     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1510.373        E(kin)=784.308       temperature=978.145    |
 | Etotal =726.065    grad(E)=54.819     E(BOND)=206.872    E(ANGL)=335.705    |
 | E(IMPR)=83.281     E(VDW )=38.239     E(CDIH)=32.596     E(NOE )=29.373     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1523.810        E(kin)=772.731       temperature=963.708    |
 | Etotal =751.079    grad(E)=53.160     E(BOND)=203.330    E(ANGL)=333.845    |
 | E(IMPR)=100.186    E(VDW )=44.288     E(CDIH)=33.004     E(NOE )=36.426     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1582.816        E(kin)=794.054       temperature=990.300    |
 | Etotal =788.762    grad(E)=53.829     E(BOND)=219.585    E(ANGL)=349.299    |
 | E(IMPR)=112.984    E(VDW )=43.606     E(CDIH)=39.287     E(NOE )=23.999     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1521.170        E(kin)=809.045       temperature=1008.996   |
 | Etotal =712.125    grad(E)=53.757     E(BOND)=187.235    E(ANGL)=322.880    |
 | E(IMPR)=76.521     E(VDW )=41.758     E(CDIH)=36.264     E(NOE )=47.467     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1527.896        E(kin)=831.826       temperature=1037.408   |
 | Etotal =696.070    grad(E)=52.278     E(BOND)=169.419    E(ANGL)=354.889    |
 | E(IMPR)=85.648     E(VDW )=39.465     E(CDIH)=27.736     E(NOE )=18.913     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1514.464        E(kin)=826.679       temperature=1030.988   |
 | Etotal =687.785    grad(E)=52.146     E(BOND)=165.152    E(ANGL)=336.285    |
 | E(IMPR)=78.934     E(VDW )=42.753     E(CDIH)=29.377     E(NOE )=35.284     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1496.958        E(kin)=761.948       temperature=950.260    |
 | Etotal =735.009    grad(E)=55.180     E(BOND)=219.139    E(ANGL)=325.027    |
 | E(IMPR)=84.689     E(VDW )=44.405     E(CDIH)=43.720     E(NOE )=18.029     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1511.454        E(kin)=793.194       temperature=989.228    |
 | Etotal =718.260    grad(E)=52.883     E(BOND)=181.121    E(ANGL)=339.506    |
 | E(IMPR)=81.640     E(VDW )=47.360     E(CDIH)=47.478     E(NOE )=21.154     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1538.182        E(kin)=794.947       temperature=991.415    |
 | Etotal =743.235    grad(E)=55.858     E(BOND)=217.328    E(ANGL)=317.221    |
 | E(IMPR)=92.212     E(VDW )=46.986     E(CDIH)=38.553     E(NOE )=30.935     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1551.967        E(kin)=798.580       temperature=995.945    |
 | Etotal =753.387    grad(E)=54.220     E(BOND)=192.897    E(ANGL)=342.080    |
 | E(IMPR)=102.510    E(VDW )=43.347     E(CDIH)=48.130     E(NOE )=24.423     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1549.621        E(kin)=816.191       temperature=1017.909   |
 | Etotal =733.429    grad(E)=53.439     E(BOND)=208.934    E(ANGL)=328.829    |
 | E(IMPR)=88.867     E(VDW )=45.832     E(CDIH)=46.455     E(NOE )=14.513     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1527.506        E(kin)=763.886       temperature=952.677    |
 | Etotal =763.619    grad(E)=56.822     E(BOND)=232.458    E(ANGL)=315.231    |
 | E(IMPR)=101.615    E(VDW )=46.872     E(CDIH)=42.395     E(NOE )=25.048     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1533.258        E(kin)=779.319       temperature=971.924    |
 | Etotal =753.939    grad(E)=54.153     E(BOND)=206.713    E(ANGL)=360.489    |
 | E(IMPR)=92.771     E(VDW )=43.410     E(CDIH)=39.816     E(NOE )=10.741     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1516.315        E(kin)=754.091       temperature=940.460    |
 | Etotal =762.224    grad(E)=58.141     E(BOND)=217.935    E(ANGL)=332.538    |
 | E(IMPR)=98.023     E(VDW )=37.107     E(CDIH)=52.472     E(NOE )=24.149     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1519.735        E(kin)=811.790       temperature=1012.419   |
 | Etotal =707.946    grad(E)=54.798     E(BOND)=201.721    E(ANGL)=330.919    |
 | E(IMPR)=68.434     E(VDW )=31.441     E(CDIH)=50.739     E(NOE )=24.691     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1509.424        E(kin)=805.326       temperature=1004.358   |
 | Etotal =704.098    grad(E)=53.625     E(BOND)=181.002    E(ANGL)=345.241    |
 | E(IMPR)=69.263     E(VDW )=28.287     E(CDIH)=45.362     E(NOE )=34.942     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1528.327        E(kin)=815.884       temperature=1017.525   |
 | Etotal =712.444    grad(E)=55.130     E(BOND)=200.772    E(ANGL)=329.915    |
 | E(IMPR)=71.879     E(VDW )=26.870     E(CDIH)=41.788     E(NOE )=41.219     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1530.746        E(kin)=804.406       temperature=1003.211   |
 | Etotal =726.340    grad(E)=54.652     E(BOND)=186.735    E(ANGL)=377.219    |
 | E(IMPR)=79.064     E(VDW )=27.680     E(CDIH)=37.598     E(NOE )=18.043     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1508.295        E(kin)=832.502       temperature=1038.250   |
 | Etotal =675.793    grad(E)=55.740     E(BOND)=185.333    E(ANGL)=325.319    |
 | E(IMPR)=91.442     E(VDW )=24.295     E(CDIH)=30.563     E(NOE )=18.842     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1483.668        E(kin)=815.513       temperature=1017.063   |
 | Etotal =668.156    grad(E)=52.142     E(BOND)=186.888    E(ANGL)=300.597    |
 | E(IMPR)=96.000     E(VDW )=23.932     E(CDIH)=31.135     E(NOE )=29.604     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1515.901        E(kin)=818.180       temperature=1020.389   |
 | Etotal =697.721    grad(E)=52.844     E(BOND)=196.180    E(ANGL)=347.179    |
 | E(IMPR)=76.313     E(VDW )=23.797     E(CDIH)=35.185     E(NOE )=19.067     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1545.883        E(kin)=782.420       temperature=975.791    |
 | Etotal =763.463    grad(E)=55.220     E(BOND)=219.071    E(ANGL)=348.799    |
 | E(IMPR)=82.744     E(VDW )=21.768     E(CDIH)=39.516     E(NOE )=51.566     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1561.589        E(kin)=775.607       temperature=967.294    |
 | Etotal =785.983    grad(E)=58.312     E(BOND)=212.073    E(ANGL)=407.454    |
 | E(IMPR)=74.958     E(VDW )=22.776     E(CDIH)=42.433     E(NOE )=26.289     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1621.194        E(kin)=801.244       temperature=999.267    |
 | Etotal =819.950    grad(E)=59.550     E(BOND)=234.464    E(ANGL)=380.091    |
 | E(IMPR)=102.691    E(VDW )=26.763     E(CDIH)=40.485     E(NOE )=35.455     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1543.756        E(kin)=780.364       temperature=973.226    |
 | Etotal =763.392    grad(E)=58.241     E(BOND)=229.731    E(ANGL)=349.774    |
 | E(IMPR)=90.321     E(VDW )=31.857     E(CDIH)=27.415     E(NOE )=34.293     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1579.315        E(kin)=796.254       temperature=993.044    |
 | Etotal =783.061    grad(E)=59.579     E(BOND)=231.185    E(ANGL)=390.255    |
 | E(IMPR)=79.553     E(VDW )=36.663     E(CDIH)=38.936     E(NOE )=6.469      |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1595.367        E(kin)=767.333       temperature=956.976    |
 | Etotal =828.034    grad(E)=56.511     E(BOND)=210.927    E(ANGL)=409.879    |
 | E(IMPR)=90.877     E(VDW )=39.687     E(CDIH)=54.594     E(NOE )=22.070     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1588.075        E(kin)=808.731       temperature=1008.604   |
 | Etotal =779.345    grad(E)=58.992     E(BOND)=225.000    E(ANGL)=343.654    |
 | E(IMPR)=97.283     E(VDW )=38.775     E(CDIH)=49.388     E(NOE )=25.245     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1562.633        E(kin)=833.211       temperature=1039.135   |
 | Etotal =729.422    grad(E)=55.343     E(BOND)=193.971    E(ANGL)=332.959    |
 | E(IMPR)=101.463    E(VDW )=29.961     E(CDIH)=40.796     E(NOE )=30.272     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1563.727        E(kin)=793.735       temperature=989.902    |
 | Etotal =769.993    grad(E)=58.848     E(BOND)=212.792    E(ANGL)=341.020    |
 | E(IMPR)=95.091     E(VDW )=26.985     E(CDIH)=43.156     E(NOE )=50.948     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1612.891        E(kin)=833.364       temperature=1039.326   |
 | Etotal =779.527    grad(E)=58.814     E(BOND)=219.158    E(ANGL)=352.587    |
 | E(IMPR)=82.115     E(VDW )=25.181     E(CDIH)=44.361     E(NOE )=56.124     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1587.942        E(kin)=777.901       temperature=970.155    |
 | Etotal =810.041    grad(E)=58.973     E(BOND)=234.137    E(ANGL)=382.040    |
 | E(IMPR)=92.278     E(VDW )=22.136     E(CDIH)=38.651     E(NOE )=40.798     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1560.901        E(kin)=861.045       temperature=1073.847   |
 | Etotal =699.857    grad(E)=56.176     E(BOND)=195.476    E(ANGL)=345.550    |
 | E(IMPR)=79.073     E(VDW )=22.444     E(CDIH)=33.358     E(NOE )=23.955     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1530.153        E(kin)=743.581       temperature=927.354    |
 | Etotal =786.572    grad(E)=60.279     E(BOND)=237.900    E(ANGL)=382.670    |
 | E(IMPR)=83.942     E(VDW )=23.239     E(CDIH)=29.065     E(NOE )=29.756     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1533.774        E(kin)=793.661       temperature=989.810    |
 | Etotal =740.113    grad(E)=57.888     E(BOND)=226.631    E(ANGL)=320.923    |
 | E(IMPR)=107.675    E(VDW )=26.266     E(CDIH)=28.231     E(NOE )=30.387     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1537.129        E(kin)=809.775       temperature=1009.907   |
 | Etotal =727.354    grad(E)=59.222     E(BOND)=195.950    E(ANGL)=361.698    |
 | E(IMPR)=88.546     E(VDW )=30.508     E(CDIH)=25.648     E(NOE )=25.004     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1528.389        E(kin)=826.974       temperature=1031.357   |
 | Etotal =701.415    grad(E)=58.160     E(BOND)=213.909    E(ANGL)=329.171    |
 | E(IMPR)=70.288     E(VDW )=35.285     E(CDIH)=35.506     E(NOE )=17.255     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1573.858        E(kin)=779.523       temperature=972.179    |
 | Etotal =794.335    grad(E)=61.593     E(BOND)=254.035    E(ANGL)=357.792    |
 | E(IMPR)=78.955     E(VDW )=36.047     E(CDIH)=39.427     E(NOE )=28.080     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1531.720        E(kin)=816.058       temperature=1017.742   |
 | Etotal =715.662    grad(E)=57.718     E(BOND)=216.726    E(ANGL)=322.998    |
 | E(IMPR)=82.891     E(VDW )=40.324     E(CDIH)=21.383     E(NOE )=31.339     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1508.662        E(kin)=790.610       temperature=986.006    |
 | Etotal =718.052    grad(E)=58.993     E(BOND)=203.580    E(ANGL)=342.993    |
 | E(IMPR)=83.231     E(VDW )=38.293     E(CDIH)=26.584     E(NOE )=23.371     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1559.109        E(kin)=782.885       temperature=976.371    |
 | Etotal =776.224    grad(E)=58.641     E(BOND)=231.429    E(ANGL)=343.103    |
 | E(IMPR)=86.537     E(VDW )=39.647     E(CDIH)=35.328     E(NOE )=40.180     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1562.992        E(kin)=836.499       temperature=1043.235   |
 | Etotal =726.493    grad(E)=57.963     E(BOND)=211.807    E(ANGL)=342.272    |
 | E(IMPR)=79.057     E(VDW )=38.514     E(CDIH)=25.680     E(NOE )=29.163     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1562.693        E(kin)=827.651       temperature=1032.201   |
 | Etotal =735.042    grad(E)=58.753     E(BOND)=209.106    E(ANGL)=340.574    |
 | E(IMPR)=70.318     E(VDW )=35.365     E(CDIH)=41.927     E(NOE )=37.752     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1550.556        E(kin)=817.472       temperature=1019.505   |
 | Etotal =733.084    grad(E)=55.954     E(BOND)=178.593    E(ANGL)=345.101    |
 | E(IMPR)=87.977     E(VDW )=32.915     E(CDIH)=38.569     E(NOE )=49.929     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1567.395        E(kin)=836.978       temperature=1043.833   |
 | Etotal =730.417    grad(E)=60.027     E(BOND)=206.176    E(ANGL)=339.206    |
 | E(IMPR)=64.276     E(VDW )=30.841     E(CDIH)=27.426     E(NOE )=62.491     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1553.621        E(kin)=758.590       temperature=946.072    |
 | Etotal =795.031    grad(E)=60.581     E(BOND)=238.611    E(ANGL)=345.524    |
 | E(IMPR)=98.916     E(VDW )=30.724     E(CDIH)=28.923     E(NOE )=52.333     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1538.187        E(kin)=826.834       temperature=1031.181   |
 | Etotal =711.353    grad(E)=57.802     E(BOND)=215.426    E(ANGL)=343.795    |
 | E(IMPR)=55.244     E(VDW )=32.385     E(CDIH)=31.142     E(NOE )=33.362     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1529.131        E(kin)=793.480       temperature=989.584    |
 | Etotal =735.651    grad(E)=57.960     E(BOND)=188.864    E(ANGL)=358.019    |
 | E(IMPR)=88.431     E(VDW )=33.333     E(CDIH)=22.643     E(NOE )=44.361     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1595.348        E(kin)=774.046       temperature=965.348    |
 | Etotal =821.301    grad(E)=60.849     E(BOND)=218.613    E(ANGL)=400.261    |
 | E(IMPR)=89.343     E(VDW )=32.411     E(CDIH)=30.509     E(NOE )=50.164     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1549.174        E(kin)=829.277       temperature=1034.228   |
 | Etotal =719.897    grad(E)=58.963     E(BOND)=208.585    E(ANGL)=333.190    |
 | E(IMPR)=74.436     E(VDW )=30.197     E(CDIH)=25.151     E(NOE )=48.338     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1543.993        E(kin)=766.166       temperature=955.520    |
 | Etotal =777.827    grad(E)=58.972     E(BOND)=224.263    E(ANGL)=382.476    |
 | E(IMPR)=83.476     E(VDW )=27.897     E(CDIH)=24.912     E(NOE )=34.804     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1546.566        E(kin)=810.561       temperature=1010.886   |
 | Etotal =736.005    grad(E)=59.188     E(BOND)=211.671    E(ANGL)=357.705    |
 | E(IMPR)=75.949     E(VDW )=26.988     E(CDIH)=30.187     E(NOE )=33.505     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1538.889        E(kin)=811.410       temperature=1011.946   |
 | Etotal =727.479    grad(E)=59.925     E(BOND)=209.383    E(ANGL)=350.914    |
 | E(IMPR)=62.532     E(VDW )=24.245     E(CDIH)=36.480     E(NOE )=43.924     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1580.797        E(kin)=825.698       temperature=1029.764   |
 | Etotal =755.100    grad(E)=58.237     E(BOND)=199.851    E(ANGL)=364.175    |
 | E(IMPR)=73.088     E(VDW )=22.857     E(CDIH)=40.809     E(NOE )=54.319     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1564.893        E(kin)=784.751       temperature=978.698    |
 | Etotal =780.143    grad(E)=60.243     E(BOND)=211.077    E(ANGL)=382.678    |
 | E(IMPR)=85.986     E(VDW )=20.942     E(CDIH)=30.628     E(NOE )=48.832     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1570.279        E(kin)=815.938       temperature=1017.592   |
 | Etotal =754.342    grad(E)=59.571     E(BOND)=211.013    E(ANGL)=370.875    |
 | E(IMPR)=91.989     E(VDW )=20.875     E(CDIH)=18.915     E(NOE )=40.675     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1559.349        E(kin)=772.247       temperature=963.104    |
 | Etotal =787.102    grad(E)=62.374     E(BOND)=218.460    E(ANGL)=407.160    |
 | E(IMPR)=85.981     E(VDW )=20.369     E(CDIH)=9.494      E(NOE )=45.639     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1573.643        E(kin)=853.151       temperature=1064.003   |
 | Etotal =720.492    grad(E)=57.043     E(BOND)=182.924    E(ANGL)=363.547    |
 | E(IMPR)=80.758     E(VDW )=21.333     E(CDIH)=19.192     E(NOE )=52.739     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1568.850        E(kin)=800.218       temperature=997.988    |
 | Etotal =768.632    grad(E)=63.221     E(BOND)=219.878    E(ANGL)=365.656    |
 | E(IMPR)=67.225     E(VDW )=21.945     E(CDIH)=22.118     E(NOE )=71.809     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1545.782        E(kin)=786.702       temperature=981.131    |
 | Etotal =759.081    grad(E)=59.850     E(BOND)=215.460    E(ANGL)=379.006    |
 | E(IMPR)=93.359     E(VDW )=22.647     E(CDIH)=12.148     E(NOE )=36.460     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1559.319        E(kin)=782.158       temperature=975.464    |
 | Etotal =777.161    grad(E)=61.759     E(BOND)=224.918    E(ANGL)=364.517    |
 | E(IMPR)=90.998     E(VDW )=24.421     E(CDIH)=31.426     E(NOE )=40.881     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1567.857        E(kin)=810.337       temperature=1010.608   |
 | Etotal =757.520    grad(E)=60.154     E(BOND)=221.735    E(ANGL)=352.533    |
 | E(IMPR)=84.972     E(VDW )=24.250     E(CDIH)=34.633     E(NOE )=39.398     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1559.141        E(kin)=785.048       temperature=979.068    |
 | Etotal =774.093    grad(E)=60.039     E(BOND)=215.715    E(ANGL)=370.466    |
 | E(IMPR)=91.569     E(VDW )=22.840     E(CDIH)=32.105     E(NOE )=41.397     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1592.496        E(kin)=793.898       temperature=990.106    |
 | Etotal =798.598    grad(E)=64.652     E(BOND)=273.457    E(ANGL)=352.192    |
 | E(IMPR)=81.167     E(VDW )=22.573     E(CDIH)=27.422     E(NOE )=41.786     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1562.522        E(kin)=776.454       temperature=968.351    |
 | Etotal =786.068    grad(E)=61.636     E(BOND)=228.132    E(ANGL)=378.904    |
 | E(IMPR)=78.609     E(VDW )=23.590     E(CDIH)=47.069     E(NOE )=29.763     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1574.990        E(kin)=790.856       temperature=986.311    |
 | Etotal =784.135    grad(E)=62.241     E(BOND)=252.647    E(ANGL)=341.213    |
 | E(IMPR)=94.649     E(VDW )=22.640     E(CDIH)=49.373     E(NOE )=23.612     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1547.244        E(kin)=820.241       temperature=1022.959   |
 | Etotal =727.003    grad(E)=57.503     E(BOND)=192.245    E(ANGL)=354.711    |
 | E(IMPR)=99.901     E(VDW )=19.723     E(CDIH)=25.306     E(NOE )=35.117     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1541.070        E(kin)=831.013       temperature=1036.393   |
 | Etotal =710.057    grad(E)=59.369     E(BOND)=206.533    E(ANGL)=360.233    |
 | E(IMPR)=84.990     E(VDW )=18.781     E(CDIH)=23.931     E(NOE )=15.589     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1509.568        E(kin)=767.117       temperature=956.706    |
 | Etotal =742.451    grad(E)=61.138     E(BOND)=226.880    E(ANGL)=371.988    |
 | E(IMPR)=74.928     E(VDW )=18.978     E(CDIH)=23.757     E(NOE )=25.920     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1550.820        E(kin)=838.969       temperature=1046.315   |
 | Etotal =711.851    grad(E)=59.198     E(BOND)=220.899    E(ANGL)=352.193    |
 | E(IMPR)=78.298     E(VDW )=19.464     E(CDIH)=17.542     E(NOE )=23.455     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1544.361        E(kin)=767.749       temperature=957.494    |
 | Etotal =776.612    grad(E)=61.904     E(BOND)=246.361    E(ANGL)=348.030    |
 | E(IMPR)=107.419    E(VDW )=18.141     E(CDIH)=13.914     E(NOE )=42.746     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1530.509        E(kin)=825.113       temperature=1029.035   |
 | Etotal =705.396    grad(E)=62.652     E(BOND)=260.100    E(ANGL)=318.281    |
 | E(IMPR)=73.805     E(VDW )=16.880     E(CDIH)=10.744     E(NOE )=25.587     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1509.997        E(kin)=747.619       temperature=932.389    |
 | Etotal =762.378    grad(E)=63.540     E(BOND)=242.367    E(ANGL)=392.640    |
 | E(IMPR)=75.661     E(VDW )=17.363     E(CDIH)=15.972     E(NOE )=18.375     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1540.429        E(kin)=825.447       temperature=1029.452   |
 | Etotal =714.982    grad(E)=59.664     E(BOND)=188.928    E(ANGL)=387.920    |
 | E(IMPR)=78.304     E(VDW )=17.893     E(CDIH)=13.579     E(NOE )=28.357     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1537.354        E(kin)=821.072       temperature=1023.996   |
 | Etotal =716.282    grad(E)=61.883     E(BOND)=254.413    E(ANGL)=334.806    |
 | E(IMPR)=69.395     E(VDW )=18.406     E(CDIH)=11.014     E(NOE )=28.248     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1516.384        E(kin)=816.335       temperature=1018.087   |
 | Etotal =700.050    grad(E)=60.276     E(BOND)=213.524    E(ANGL)=369.600    |
 | E(IMPR)=62.005     E(VDW )=18.285     E(CDIH)=21.721     E(NOE )=14.914     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1542.230        E(kin)=822.046       temperature=1025.210   |
 | Etotal =720.184    grad(E)=59.121     E(BOND)=196.507    E(ANGL)=391.033    |
 | E(IMPR)=73.914     E(VDW )=19.403     E(CDIH)=19.986     E(NOE )=19.340     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1522.714        E(kin)=819.389       temperature=1021.897   |
 | Etotal =703.325    grad(E)=62.422     E(BOND)=242.936    E(ANGL)=314.313    |
 | E(IMPR)=86.396     E(VDW )=19.274     E(CDIH)=15.679     E(NOE )=24.726     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1576.858        E(kin)=867.111       temperature=1081.412   |
 | Etotal =709.747    grad(E)=60.094     E(BOND)=230.045    E(ANGL)=336.305    |
 | E(IMPR)=73.971     E(VDW )=19.877     E(CDIH)=18.915     E(NOE )=30.635     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1542.214        E(kin)=769.006       temperature=959.062    |
 | Etotal =773.208    grad(E)=62.712     E(BOND)=239.743    E(ANGL)=381.436    |
 | E(IMPR)=97.002     E(VDW )=20.588     E(CDIH)=14.661     E(NOE )=19.780     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1543.164        E(kin)=815.021       temperature=1016.450   |
 | Etotal =728.143    grad(E)=58.840     E(BOND)=226.795    E(ANGL)=362.464    |
 | E(IMPR)=71.978     E(VDW )=20.419     E(CDIH)=20.830     E(NOE )=25.657     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1547.177        E(kin)=777.988       temperature=970.263    |
 | Etotal =769.190    grad(E)=62.779     E(BOND)=246.458    E(ANGL)=383.085    |
 | E(IMPR)=75.083     E(VDW )=22.324     E(CDIH)=27.636     E(NOE )=14.603     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1537.973        E(kin)=786.720       temperature=981.154    |
 | Etotal =751.253    grad(E)=63.324     E(BOND)=217.743    E(ANGL)=381.827    |
 | E(IMPR)=81.974     E(VDW )=21.753     E(CDIH)=26.362     E(NOE )=21.593     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1538.446        E(kin)=781.536       temperature=974.688    |
 | Etotal =756.910    grad(E)=63.652     E(BOND)=260.050    E(ANGL)=353.066    |
 | E(IMPR)=73.175     E(VDW )=20.866     E(CDIH)=18.366     E(NOE )=31.387     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1540.982        E(kin)=782.498       temperature=975.888    |
 | Etotal =758.484    grad(E)=61.552     E(BOND)=279.872    E(ANGL)=302.923    |
 | E(IMPR)=93.128     E(VDW )=19.945     E(CDIH)=18.009     E(NOE )=44.607     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1520.293        E(kin)=859.067       temperature=1071.381   |
 | Etotal =661.225    grad(E)=57.936     E(BOND)=217.261    E(ANGL)=306.366    |
 | E(IMPR)=64.808     E(VDW )=18.378     E(CDIH)=26.401     E(NOE )=28.012     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1565.813        E(kin)=769.004       temperature=959.059    |
 | Etotal =796.809    grad(E)=64.528     E(BOND)=259.879    E(ANGL)=401.316    |
 | E(IMPR)=80.246     E(VDW )=17.900     E(CDIH)=20.569     E(NOE )=16.899     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1536.925        E(kin)=802.710       temperature=1001.096   |
 | Etotal =734.215    grad(E)=60.382     E(BOND)=227.099    E(ANGL)=354.250    |
 | E(IMPR)=82.980     E(VDW )=18.556     E(CDIH)=22.231     E(NOE )=29.100     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1552.102        E(kin)=791.072       temperature=986.582    |
 | Etotal =761.030    grad(E)=62.235     E(BOND)=238.352    E(ANGL)=374.928    |
 | E(IMPR)=87.072     E(VDW )=18.442     E(CDIH)=17.823     E(NOE )=24.412     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1536.757        E(kin)=823.136       temperature=1026.570   |
 | Etotal =713.621    grad(E)=59.088     E(BOND)=243.172    E(ANGL)=336.098    |
 | E(IMPR)=79.247     E(VDW )=18.333     E(CDIH)=17.920     E(NOE )=18.851     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1544.182        E(kin)=787.642       temperature=982.304    |
 | Etotal =756.540    grad(E)=60.508     E(BOND)=239.125    E(ANGL)=366.141    |
 | E(IMPR)=92.089     E(VDW )=18.826     E(CDIH)=21.443     E(NOE )=18.916     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1532.328        E(kin)=794.446       temperature=990.789    |
 | Etotal =737.882    grad(E)=59.804     E(BOND)=227.163    E(ANGL)=370.898    |
 | E(IMPR)=77.880     E(VDW )=20.556     E(CDIH)=20.663     E(NOE )=20.722     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1518.706        E(kin)=809.106       temperature=1009.073   |
 | Etotal =709.599    grad(E)=58.746     E(BOND)=207.132    E(ANGL)=356.673    |
 | E(IMPR)=81.578     E(VDW )=21.492     E(CDIH)=19.887     E(NOE )=22.839     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1524.910        E(kin)=827.974       temperature=1032.604   |
 | Etotal =696.936    grad(E)=60.400     E(BOND)=216.736    E(ANGL)=337.647    |
 | E(IMPR)=78.808     E(VDW )=24.247     E(CDIH)=24.175     E(NOE )=15.324     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1576.152        E(kin)=769.296       temperature=959.423    |
 | Etotal =806.857    grad(E)=62.910     E(BOND)=264.203    E(ANGL)=379.045    |
 | E(IMPR)=90.496     E(VDW )=23.441     E(CDIH)=29.835     E(NOE )=19.836     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1556.996        E(kin)=777.074       temperature=969.124    |
 | Etotal =779.921    grad(E)=60.885     E(BOND)=238.710    E(ANGL)=395.763    |
 | E(IMPR)=79.597     E(VDW )=22.940     E(CDIH)=29.958     E(NOE )=12.952     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1553.434        E(kin)=817.657       temperature=1019.736   |
 | Etotal =735.777    grad(E)=61.936     E(BOND)=263.768    E(ANGL)=339.741    |
 | E(IMPR)=68.716     E(VDW )=20.168     E(CDIH)=25.223     E(NOE )=18.161     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1549.951        E(kin)=785.147       temperature=979.192    |
 | Etotal =764.804    grad(E)=64.311     E(BOND)=236.312    E(ANGL)=366.776    |
 | E(IMPR)=81.570     E(VDW )=21.245     E(CDIH)=24.445     E(NOE )=34.456     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1534.947        E(kin)=827.409       temperature=1031.899   |
 | Etotal =707.539    grad(E)=61.453     E(BOND)=190.572    E(ANGL)=362.810    |
 | E(IMPR)=83.590     E(VDW )=21.177     E(CDIH)=28.503     E(NOE )=20.886     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1584.126        E(kin)=821.066       temperature=1023.988   |
 | Etotal =763.060    grad(E)=61.855     E(BOND)=233.942    E(ANGL)=353.141    |
 | E(IMPR)=95.244     E(VDW )=22.540     E(CDIH)=20.260     E(NOE )=37.933     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1560.496        E(kin)=800.316       temperature=998.110    |
 | Etotal =760.180    grad(E)=60.935     E(BOND)=215.987    E(ANGL)=377.525    |
 | E(IMPR)=108.826    E(VDW )=22.069     E(CDIH)=17.552     E(NOE )=18.221     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1566.244        E(kin)=790.586       temperature=985.975    |
 | Etotal =775.658    grad(E)=63.807     E(BOND)=257.475    E(ANGL)=378.791    |
 | E(IMPR)=85.279     E(VDW )=18.971     E(CDIH)=21.721     E(NOE )=13.421     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1543.983        E(kin)=760.920       temperature=948.978    |
 | Etotal =783.062    grad(E)=63.829     E(BOND)=263.142    E(ANGL)=369.098    |
 | E(IMPR)=102.673    E(VDW )=17.870     E(CDIH)=18.656     E(NOE )=11.623     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1526.655        E(kin)=773.242       temperature=964.344    |
 | Etotal =753.414    grad(E)=61.015     E(BOND)=243.278    E(ANGL)=390.446    |
 | E(IMPR)=64.775     E(VDW )=19.039     E(CDIH)=17.096     E(NOE )=18.779     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1553.379        E(kin)=835.166       temperature=1041.572   |
 | Etotal =718.213    grad(E)=60.638     E(BOND)=206.833    E(ANGL)=363.980    |
 | E(IMPR)=89.435     E(VDW )=18.622     E(CDIH)=18.021     E(NOE )=21.322     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1547.421        E(kin)=782.730       temperature=976.177    |
 | Etotal =764.691    grad(E)=64.433     E(BOND)=264.189    E(ANGL)=356.421    |
 | E(IMPR)=84.348     E(VDW )=19.799     E(CDIH)=24.474     E(NOE )=15.461     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1536.339        E(kin)=836.531       temperature=1043.275   |
 | Etotal =699.808    grad(E)=56.158     E(BOND)=213.552    E(ANGL)=344.675    |
 | E(IMPR)=68.730     E(VDW )=18.046     E(CDIH)=35.177     E(NOE )=19.628     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1548.803        E(kin)=793.670       temperature=989.822    |
 | Etotal =755.133    grad(E)=64.232     E(BOND)=257.346    E(ANGL)=359.514    |
 | E(IMPR)=69.212     E(VDW )=17.557     E(CDIH)=47.554     E(NOE )=3.950      |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1557.049        E(kin)=777.743       temperature=969.958    |
 | Etotal =779.306    grad(E)=62.877     E(BOND)=268.881    E(ANGL)=351.626    |
 | E(IMPR)=93.343     E(VDW )=18.271     E(CDIH)=40.978     E(NOE )=6.207      |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1523.932        E(kin)=792.970       temperature=988.948    |
 | Etotal =730.962    grad(E)=60.935     E(BOND)=252.771    E(ANGL)=338.890    |
 | E(IMPR)=71.978     E(VDW )=18.053     E(CDIH)=24.815     E(NOE )=24.455     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1536.656        E(kin)=764.166       temperature=953.025    |
 | Etotal =772.490    grad(E)=62.727     E(BOND)=258.210    E(ANGL)=379.557    |
 | E(IMPR)=74.199     E(VDW )=18.046     E(CDIH)=24.300     E(NOE )=18.179     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1547.791        E(kin)=794.184       temperature=990.462    |
 | Etotal =753.607    grad(E)=61.574     E(BOND)=232.331    E(ANGL)=376.632    |
 | E(IMPR)=81.965     E(VDW )=19.790     E(CDIH)=26.255     E(NOE )=16.634     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1558.897        E(kin)=799.005       temperature=996.474    |
 | Etotal =759.892    grad(E)=64.585     E(BOND)=263.586    E(ANGL)=360.108    |
 | E(IMPR)=68.377     E(VDW )=20.095     E(CDIH)=28.018     E(NOE )=19.709     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1534.274        E(kin)=811.193       temperature=1011.674   |
 | Etotal =723.081    grad(E)=63.174     E(BOND)=220.608    E(ANGL)=360.951    |
 | E(IMPR)=84.303     E(VDW )=16.907     E(CDIH)=21.750     E(NOE )=18.562     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1559.124        E(kin)=787.438       temperature=982.050    |
 | Etotal =771.686    grad(E)=66.474     E(BOND)=286.929    E(ANGL)=342.488    |
 | E(IMPR)=86.195     E(VDW )=16.719     E(CDIH)=24.677     E(NOE )=14.678     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1582.825        E(kin)=831.967       temperature=1037.584   |
 | Etotal =750.858    grad(E)=61.453     E(BOND)=263.321    E(ANGL)=352.622    |
 | E(IMPR)=59.188     E(VDW )=19.644     E(CDIH)=27.968     E(NOE )=28.116     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1587.317        E(kin)=851.706       temperature=1062.201   |
 | Etotal =735.611    grad(E)=61.037     E(BOND)=239.256    E(ANGL)=335.014    |
 | E(IMPR)=73.835     E(VDW )=22.586     E(CDIH)=22.031     E(NOE )=42.890     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1576.271        E(kin)=771.460       temperature=962.122    |
 | Etotal =804.811    grad(E)=63.800     E(BOND)=282.773    E(ANGL)=373.982    |
 | E(IMPR)=80.112     E(VDW )=22.782     E(CDIH)=23.499     E(NOE )=21.664     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1570.218        E(kin)=819.014       temperature=1021.429   |
 | Etotal =751.204    grad(E)=61.636     E(BOND)=239.350    E(ANGL)=350.633    |
 | E(IMPR)=81.768     E(VDW )=21.060     E(CDIH)=30.732     E(NOE )=27.659     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1553.604        E(kin)=824.762       temperature=1028.598   |
 | Etotal =728.842    grad(E)=59.468     E(BOND)=232.437    E(ANGL)=332.655    |
 | E(IMPR)=95.352     E(VDW )=18.692     E(CDIH)=26.266     E(NOE )=23.439     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1576.991        E(kin)=809.801       temperature=1009.939   |
 | Etotal =767.190    grad(E)=63.183     E(BOND)=237.721    E(ANGL)=377.215    |
 | E(IMPR)=89.167     E(VDW )=18.550     E(CDIH)=28.136     E(NOE )=16.400     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1548.901        E(kin)=793.393       temperature=989.476    |
 | Etotal =755.507    grad(E)=63.725     E(BOND)=247.617    E(ANGL)=387.025    |
 | E(IMPR)=70.090     E(VDW )=20.370     E(CDIH)=20.718     E(NOE )=9.687      |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1567.280        E(kin)=748.397       temperature=933.359    |
 | Etotal =818.883    grad(E)=67.714     E(BOND)=298.119    E(ANGL)=361.707    |
 | E(IMPR)=88.463     E(VDW )=21.218     E(CDIH)=18.276     E(NOE )=31.100     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1586.904        E(kin)=743.620       temperature=927.402    |
 | Etotal =843.284    grad(E)=66.192     E(BOND)=294.402    E(ANGL)=368.890    |
 | E(IMPR)=102.479    E(VDW )=23.074     E(CDIH)=17.555     E(NOE )=36.885     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1540.888        E(kin)=809.773       temperature=1009.905   |
 | Etotal =731.115    grad(E)=62.949     E(BOND)=238.621    E(ANGL)=366.230    |
 | E(IMPR)=60.160     E(VDW )=22.880     E(CDIH)=22.431     E(NOE )=20.792     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1537.518        E(kin)=800.699       temperature=998.588    |
 | Etotal =736.819    grad(E)=62.520     E(BOND)=248.934    E(ANGL)=370.336    |
 | E(IMPR)=63.044     E(VDW )=21.534     E(CDIH)=17.971     E(NOE )=14.998     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1544.493        E(kin)=817.645       temperature=1019.721   |
 | Etotal =726.849    grad(E)=62.941     E(BOND)=274.802    E(ANGL)=317.864    |
 | E(IMPR)=71.006     E(VDW )=21.550     E(CDIH)=20.798     E(NOE )=20.830     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1545.362        E(kin)=825.614       temperature=1029.661   |
 | Etotal =719.748    grad(E)=62.469     E(BOND)=260.604    E(ANGL)=331.027    |
 | E(IMPR)=72.262     E(VDW )=20.186     E(CDIH)=20.632     E(NOE )=15.037     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1540.581        E(kin)=811.440       temperature=1011.983   |
 | Etotal =729.141    grad(E)=63.527     E(BOND)=238.355    E(ANGL)=343.305    |
 | E(IMPR)=77.126     E(VDW )=22.813     E(CDIH)=23.617     E(NOE )=23.925     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1537.954        E(kin)=840.057       temperature=1047.673   |
 | Etotal =697.897    grad(E)=61.634     E(BOND)=208.193    E(ANGL)=346.502    |
 | E(IMPR)=73.894     E(VDW )=26.646     E(CDIH)=18.533     E(NOE )=24.130     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1558.489        E(kin)=794.938       temperature=991.403    |
 | Etotal =763.551    grad(E)=64.736     E(BOND)=271.399    E(ANGL)=366.179    |
 | E(IMPR)=66.342     E(VDW )=28.953     E(CDIH)=15.564     E(NOE )=15.115     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1547.266        E(kin)=802.350       temperature=1000.646   |
 | Etotal =744.916    grad(E)=64.410     E(BOND)=247.148    E(ANGL)=361.363    |
 | E(IMPR)=78.332     E(VDW )=25.401     E(CDIH)=22.822     E(NOE )=9.851      |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1573.070        E(kin)=804.547       temperature=1003.387   |
 | Etotal =768.522    grad(E)=67.359     E(BOND)=243.762    E(ANGL)=373.556    |
 | E(IMPR)=82.310     E(VDW )=24.383     E(CDIH)=23.605     E(NOE )=20.906     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1589.884        E(kin)=826.690       temperature=1031.003   |
 | Etotal =763.193    grad(E)=63.315     E(BOND)=234.299    E(ANGL)=391.084    |
 | E(IMPR)=69.130     E(VDW )=22.110     E(CDIH)=27.697     E(NOE )=18.874     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1584.109        E(kin)=786.164       temperature=980.461    |
 | Etotal =797.945    grad(E)=65.636     E(BOND)=258.509    E(ANGL)=370.519    |
 | E(IMPR)=101.418    E(VDW )=19.319     E(CDIH)=28.953     E(NOE )=19.227     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1546.200        E(kin)=829.958       temperature=1035.078   |
 | Etotal =716.243    grad(E)=62.731     E(BOND)=203.594    E(ANGL)=361.948    |
 | E(IMPR)=87.451     E(VDW )=18.783     E(CDIH)=20.546     E(NOE )=23.920     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1556.384        E(kin)=841.780       temperature=1049.821   |
 | Etotal =714.604    grad(E)=61.365     E(BOND)=243.149    E(ANGL)=350.168    |
 | E(IMPR)=70.118     E(VDW )=16.124     E(CDIH)=23.780     E(NOE )=11.265     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1576.987        E(kin)=765.941       temperature=955.239    |
 | Etotal =811.047    grad(E)=66.850     E(BOND)=267.273    E(ANGL)=406.862    |
 | E(IMPR)=79.391     E(VDW )=16.217     E(CDIH)=19.561     E(NOE )=21.743     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1583.373        E(kin)=795.859       temperature=992.552    |
 | Etotal =787.513    grad(E)=65.456     E(BOND)=248.667    E(ANGL)=377.473    |
 | E(IMPR)=76.360     E(VDW )=17.163     E(CDIH)=25.533     E(NOE )=42.318     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1553.123        E(kin)=812.674       temperature=1013.522   |
 | Etotal =740.448    grad(E)=63.351     E(BOND)=254.544    E(ANGL)=337.879    |
 | E(IMPR)=81.852     E(VDW )=19.077     E(CDIH)=24.388     E(NOE )=22.709     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1563.731        E(kin)=769.995       temperature=960.296    |
 | Etotal =793.735    grad(E)=65.169     E(BOND)=236.420    E(ANGL)=411.600    |
 | E(IMPR)=88.877     E(VDW )=19.054     E(CDIH)=27.393     E(NOE )=10.392     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1575.148        E(kin)=802.928       temperature=1001.367   |
 | Etotal =772.220    grad(E)=65.258     E(BOND)=266.042    E(ANGL)=352.232    |
 | E(IMPR)=88.112     E(VDW )=18.599     E(CDIH)=36.788     E(NOE )=10.447     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1578.074        E(kin)=799.828       temperature=997.501    |
 | Etotal =778.246    grad(E)=66.581     E(BOND)=271.562    E(ANGL)=343.458    |
 | E(IMPR)=93.377     E(VDW )=18.320     E(CDIH)=32.270     E(NOE )=19.259     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1579.286        E(kin)=796.307       temperature=993.109    |
 | Etotal =782.979    grad(E)=64.153     E(BOND)=249.093    E(ANGL)=399.326    |
 | E(IMPR)=83.858     E(VDW )=15.922     E(CDIH)=27.459     E(NOE )=7.320      |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1596.298        E(kin)=822.697       temperature=1026.022   |
 | Etotal =773.601    grad(E)=64.508     E(BOND)=265.370    E(ANGL)=365.112    |
 | E(IMPR)=72.334     E(VDW )=15.239     E(CDIH)=26.992     E(NOE )=28.553     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1588.495        E(kin)=834.226       temperature=1040.400   |
 | Etotal =754.269    grad(E)=65.017     E(BOND)=293.793    E(ANGL)=311.655    |
 | E(IMPR)=66.800     E(VDW )=14.762     E(CDIH)=29.408     E(NOE )=37.852     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1581.739        E(kin)=825.587       temperature=1029.627   |
 | Etotal =756.151    grad(E)=63.523     E(BOND)=263.138    E(ANGL)=341.557    |
 | E(IMPR)=70.970     E(VDW )=16.764     E(CDIH)=35.916     E(NOE )=27.806     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1586.450        E(kin)=818.679       temperature=1021.011   |
 | Etotal =767.771    grad(E)=66.403     E(BOND)=263.293    E(ANGL)=354.006    |
 | E(IMPR)=61.477     E(VDW )=18.181     E(CDIH)=36.673     E(NOE )=34.142     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1609.098        E(kin)=812.370       temperature=1013.143   |
 | Etotal =796.728    grad(E)=65.686     E(BOND)=263.410    E(ANGL)=383.409    |
 | E(IMPR)=68.131     E(VDW )=18.653     E(CDIH)=33.825     E(NOE )=29.301     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1591.773        E(kin)=807.282       temperature=1006.797   |
 | Etotal =784.491    grad(E)=66.608     E(BOND)=289.540    E(ANGL)=372.788    |
 | E(IMPR)=55.081     E(VDW )=16.702     E(CDIH)=35.097     E(NOE )=15.284     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1591.224        E(kin)=808.640       temperature=1008.491   |
 | Etotal =782.584    grad(E)=65.286     E(BOND)=273.930    E(ANGL)=349.483    |
 | E(IMPR)=88.852     E(VDW )=16.547     E(CDIH)=38.179     E(NOE )=15.594     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1614.862        E(kin)=828.261       temperature=1032.961   |
 | Etotal =786.601    grad(E)=68.464     E(BOND)=282.223    E(ANGL)=364.946    |
 | E(IMPR)=72.667     E(VDW )=14.733     E(CDIH)=37.505     E(NOE )=14.527     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1582.065        E(kin)=815.557       temperature=1017.117   |
 | Etotal =766.509    grad(E)=64.202     E(BOND)=251.972    E(ANGL)=356.648    |
 | E(IMPR)=93.699     E(VDW )=14.004     E(CDIH)=32.157     E(NOE )=18.029     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1570.176        E(kin)=783.086       temperature=976.621    |
 | Etotal =787.090    grad(E)=66.022     E(BOND)=252.473    E(ANGL)=390.633    |
 | E(IMPR)=78.311     E(VDW )=13.651     E(CDIH)=32.094     E(NOE )=19.928     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1563.962        E(kin)=814.807       temperature=1016.182   |
 | Etotal =749.155    grad(E)=62.741     E(BOND)=228.263    E(ANGL)=370.321    |
 | E(IMPR)=75.286     E(VDW )=12.999     E(CDIH)=39.433     E(NOE )=22.854     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1576.538        E(kin)=859.547       temperature=1071.979   |
 | Etotal =716.991    grad(E)=62.720     E(BOND)=242.551    E(ANGL)=353.534    |
 | E(IMPR)=68.360     E(VDW )=14.388     E(CDIH)=27.435     E(NOE )=10.723     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1572.118        E(kin)=793.124       temperature=989.140    |
 | Etotal =778.994    grad(E)=65.352     E(BOND)=237.797    E(ANGL)=393.144    |
 | E(IMPR)=88.638     E(VDW )=15.108     E(CDIH)=29.773     E(NOE )=14.533     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1573.112        E(kin)=846.767       temperature=1056.041   |
 | Etotal =726.345    grad(E)=62.584     E(BOND)=276.432    E(ANGL)=311.835    |
 | E(IMPR)=81.228     E(VDW )=14.579     E(CDIH)=31.350     E(NOE )=10.921     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1556.964        E(kin)=783.879       temperature=977.611    |
 | Etotal =773.085    grad(E)=66.102     E(BOND)=256.944    E(ANGL)=376.519    |
 | E(IMPR)=78.330     E(VDW )=15.608     E(CDIH)=29.318     E(NOE )=16.365     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1549.978        E(kin)=821.142       temperature=1024.083   |
 | Etotal =728.836    grad(E)=62.634     E(BOND)=231.007    E(ANGL)=350.895    |
 | E(IMPR)=87.902     E(VDW )=15.286     E(CDIH)=23.146     E(NOE )=20.599     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1555.774        E(kin)=837.688       temperature=1044.718   |
 | Etotal =718.086    grad(E)=62.789     E(BOND)=237.987    E(ANGL)=365.552    |
 | E(IMPR)=65.073     E(VDW )=15.397     E(CDIH)=18.488     E(NOE )=15.590     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1553.822        E(kin)=840.118       temperature=1047.749   |
 | Etotal =713.704    grad(E)=60.152     E(BOND)=210.673    E(ANGL)=351.482    |
 | E(IMPR)=100.994    E(VDW )=17.034     E(CDIH)=14.144     E(NOE )=19.378     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1561.391        E(kin)=764.507       temperature=953.451    |
 | Etotal =796.884    grad(E)=65.164     E(BOND)=293.071    E(ANGL)=350.507    |
 | E(IMPR)=97.246     E(VDW )=19.709     E(CDIH)=20.660     E(NOE )=15.690     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1561.822        E(kin)=782.948       temperature=976.449    |
 | Etotal =778.874    grad(E)=64.623     E(BOND)=254.803    E(ANGL)=376.976    |
 | E(IMPR)=82.781     E(VDW )=20.535     E(CDIH)=28.124     E(NOE )=15.655     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1545.750        E(kin)=830.461       temperature=1035.705   |
 | Etotal =715.289    grad(E)=64.349     E(BOND)=241.850    E(ANGL)=326.022    |
 | E(IMPR)=74.243     E(VDW )=23.083     E(CDIH)=28.544     E(NOE )=21.547     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1570.723        E(kin)=807.717       temperature=1007.340   |
 | Etotal =763.005    grad(E)=64.280     E(BOND)=244.906    E(ANGL)=362.163    |
 | E(IMPR)=86.038     E(VDW )=24.470     E(CDIH)=30.495     E(NOE )=14.934     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1586.281        E(kin)=778.621       temperature=971.053    |
 | Etotal =807.660    grad(E)=65.661     E(BOND)=262.306    E(ANGL)=381.611    |
 | E(IMPR)=84.874     E(VDW )=27.803     E(CDIH)=25.286     E(NOE )=25.780     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1599.653        E(kin)=822.876       temperature=1026.246   |
 | Etotal =776.777    grad(E)=66.841     E(BOND)=277.424    E(ANGL)=355.556    |
 | E(IMPR)=82.138     E(VDW )=28.564     E(CDIH)=22.345     E(NOE )=10.750     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1602.020        E(kin)=827.416       temperature=1031.908   |
 | Etotal =774.604    grad(E)=66.443     E(BOND)=294.557    E(ANGL)=337.713    |
 | E(IMPR)=75.238     E(VDW )=31.702     E(CDIH)=26.782     E(NOE )=8.611      |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1590.336        E(kin)=798.177       temperature=995.442    |
 | Etotal =792.159    grad(E)=66.387     E(BOND)=255.773    E(ANGL)=361.885    |
 | E(IMPR)=88.861     E(VDW )=34.779     E(CDIH)=35.041     E(NOE )=15.819     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1630.708        E(kin)=844.808       temperature=1053.598   |
 | Etotal =785.900    grad(E)=68.277     E(BOND)=277.495    E(ANGL)=350.917    |
 | E(IMPR)=63.714     E(VDW )=37.850     E(CDIH)=37.642     E(NOE )=18.281     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1606.521        E(kin)=816.520       temperature=1018.319   |
 | Etotal =790.001    grad(E)=68.764     E(BOND)=290.812    E(ANGL)=322.811    |
 | E(IMPR)=73.171     E(VDW )=41.355     E(CDIH)=25.264     E(NOE )=36.589     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1586.493        E(kin)=808.958       temperature=1008.888   |
 | Etotal =777.535    grad(E)=66.953     E(BOND)=263.787    E(ANGL)=338.890    |
 | E(IMPR)=84.598     E(VDW )=42.566     E(CDIH)=30.980     E(NOE )=16.716     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1612.801        E(kin)=820.829       temperature=1023.693   |
 | Etotal =791.972    grad(E)=66.874     E(BOND)=240.415    E(ANGL)=387.060    |
 | E(IMPR)=69.642     E(VDW )=43.369     E(CDIH)=36.597     E(NOE )=14.889     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1624.545        E(kin)=763.298       temperature=951.944    |
 | Etotal =861.247    grad(E)=71.894     E(BOND)=287.074    E(ANGL)=384.270    |
 | E(IMPR)=87.744     E(VDW )=42.448     E(CDIH)=46.118     E(NOE )=13.593     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1625.492        E(kin)=797.230       temperature=994.262    |
 | Etotal =828.262    grad(E)=68.239     E(BOND)=261.296    E(ANGL)=397.941    |
 | E(IMPR)=80.483     E(VDW )=43.196     E(CDIH)=34.005     E(NOE )=11.342     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1626.720        E(kin)=808.112       temperature=1007.833   |
 | Etotal =818.607    grad(E)=66.300     E(BOND)=245.536    E(ANGL)=401.075    |
 | E(IMPR)=79.068     E(VDW )=42.660     E(CDIH)=33.660     E(NOE )=16.608     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1615.648        E(kin)=787.499       temperature=982.126    |
 | Etotal =828.149    grad(E)=68.683     E(BOND)=297.811    E(ANGL)=356.493    |
 | E(IMPR)=79.941     E(VDW )=42.228     E(CDIH)=37.610     E(NOE )=14.066     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1663.097        E(kin)=786.920       temperature=981.404    |
 | Etotal =876.177    grad(E)=71.408     E(BOND)=287.644    E(ANGL)=421.431    |
 | E(IMPR)=71.587     E(VDW )=43.158     E(CDIH)=39.395     E(NOE )=12.962     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1637.176        E(kin)=842.726       temperature=1051.002   |
 | Etotal =794.450    grad(E)=67.322     E(BOND)=255.834    E(ANGL)=362.080    |
 | E(IMPR)=71.945     E(VDW )=40.710     E(CDIH)=32.695     E(NOE )=31.186     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1610.897        E(kin)=792.214       temperature=988.006    |
 | Etotal =818.682    grad(E)=68.696     E(BOND)=269.862    E(ANGL)=403.134    |
 | E(IMPR)=55.208     E(VDW )=36.783     E(CDIH)=31.596     E(NOE )=22.100     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1591.251        E(kin)=798.666       temperature=996.052    |
 | Etotal =792.586    grad(E)=68.747     E(BOND)=260.572    E(ANGL)=377.789    |
 | E(IMPR)=82.534     E(VDW )=31.247     E(CDIH)=25.187     E(NOE )=15.256     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1584.252        E(kin)=825.597       temperature=1029.639   |
 | Etotal =758.655    grad(E)=66.526     E(BOND)=261.794    E(ANGL)=349.367    |
 | E(IMPR)=82.528     E(VDW )=26.676     E(CDIH)=22.065     E(NOE )=16.224     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1576.273        E(kin)=825.504       temperature=1029.522   |
 | Etotal =750.770    grad(E)=68.038     E(BOND)=274.278    E(ANGL)=334.826    |
 | E(IMPR)=82.321     E(VDW )=25.163     E(CDIH)=25.191     E(NOE )=8.990      |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1558.314        E(kin)=788.182       temperature=982.977    |
 | Etotal =770.132    grad(E)=67.830     E(BOND)=261.592    E(ANGL)=373.618    |
 | E(IMPR)=64.472     E(VDW )=22.741     E(CDIH)=20.783     E(NOE )=26.926     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1557.615        E(kin)=794.210       temperature=990.494    |
 | Etotal =763.405    grad(E)=66.881     E(BOND)=254.220    E(ANGL)=385.290    |
 | E(IMPR)=64.807     E(VDW )=22.204     E(CDIH)=22.053     E(NOE )=14.831     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1545.541        E(kin)=794.375       temperature=990.701    |
 | Etotal =751.166    grad(E)=66.742     E(BOND)=275.853    E(ANGL)=345.320    |
 | E(IMPR)=72.550     E(VDW )=22.950     E(CDIH)=25.556     E(NOE )=8.937      |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1534.656        E(kin)=789.439       temperature=984.544    |
 | Etotal =745.217    grad(E)=67.446     E(BOND)=253.119    E(ANGL)=356.627    |
 | E(IMPR)=77.768     E(VDW )=24.785     E(CDIH)=23.678     E(NOE )=9.239      |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1562.641        E(kin)=794.883       temperature=991.334    |
 | Etotal =767.758    grad(E)=67.190     E(BOND)=290.350    E(ANGL)=345.196    |
 | E(IMPR)=71.817     E(VDW )=27.357     E(CDIH)=18.744     E(NOE )=14.294     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1564.395        E(kin)=827.181       temperature=1031.614   |
 | Etotal =737.214    grad(E)=67.460     E(BOND)=276.939    E(ANGL)=346.989    |
 | E(IMPR)=51.580     E(VDW )=28.566     E(CDIH)=17.157     E(NOE )=15.983     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1586.593        E(kin)=828.398       temperature=1033.133   |
 | Etotal =758.195    grad(E)=67.408     E(BOND)=280.476    E(ANGL)=334.077    |
 | E(IMPR)=72.759     E(VDW )=27.216     E(CDIH)=27.535     E(NOE )=16.132     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1586.400        E(kin)=814.215       temperature=1015.444   |
 | Etotal =772.185    grad(E)=67.202     E(BOND)=266.219    E(ANGL)=355.859    |
 | E(IMPR)=73.609     E(VDW )=27.985     E(CDIH)=28.301     E(NOE )=20.213     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1570.831        E(kin)=805.037       temperature=1003.998   |
 | Etotal =765.794    grad(E)=67.323     E(BOND)=292.494    E(ANGL)=341.915    |
 | E(IMPR)=63.165     E(VDW )=24.842     E(CDIH)=28.290     E(NOE )=15.088     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1569.253        E(kin)=818.515       temperature=1020.807   |
 | Etotal =750.738    grad(E)=65.305     E(BOND)=266.994    E(ANGL)=342.429    |
 | E(IMPR)=84.867     E(VDW )=23.074     E(CDIH)=24.569     E(NOE )=8.804      |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1551.355        E(kin)=804.221       temperature=1002.979   |
 | Etotal =747.134    grad(E)=65.546     E(BOND)=252.849    E(ANGL)=346.443    |
 | E(IMPR)=90.818     E(VDW )=19.433     E(CDIH)=24.114     E(NOE )=13.478     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1561.584        E(kin)=797.783       temperature=994.951    |
 | Etotal =763.801    grad(E)=67.446     E(BOND)=267.792    E(ANGL)=356.381    |
 | E(IMPR)=76.740     E(VDW )=19.492     E(CDIH)=30.437     E(NOE )=12.958     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1559.269        E(kin)=761.885       temperature=950.181    |
 | Etotal =797.384    grad(E)=68.661     E(BOND)=300.039    E(ANGL)=367.653    |
 | E(IMPR)=65.025     E(VDW )=17.494     E(CDIH)=32.299     E(NOE )=14.873     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1581.422        E(kin)=849.124       temperature=1058.981   |
 | Etotal =732.298    grad(E)=65.376     E(BOND)=234.133    E(ANGL)=365.677    |
 | E(IMPR)=71.661     E(VDW )=17.828     E(CDIH)=27.852     E(NOE )=15.147     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1580.646        E(kin)=791.209       temperature=986.752    |
 | Etotal =789.437    grad(E)=68.428     E(BOND)=279.031    E(ANGL)=365.106    |
 | E(IMPR)=68.467     E(VDW )=16.893     E(CDIH)=26.167     E(NOE )=33.772     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1570.138        E(kin)=829.989       temperature=1035.117   |
 | Etotal =740.149    grad(E)=67.211     E(BOND)=284.076    E(ANGL)=325.570    |
 | E(IMPR)=63.197     E(VDW )=16.031     E(CDIH)=27.477     E(NOE )=23.799     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1579.793        E(kin)=802.402       temperature=1000.711   |
 | Etotal =777.391    grad(E)=65.744     E(BOND)=248.309    E(ANGL)=414.949    |
 | E(IMPR)=62.528     E(VDW )=16.942     E(CDIH)=22.219     E(NOE )=12.445     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1560.487        E(kin)=807.612       temperature=1007.209   |
 | Etotal =752.875    grad(E)=67.473     E(BOND)=271.845    E(ANGL)=351.406    |
 | E(IMPR)=84.585     E(VDW )=15.547     E(CDIH)=21.455     E(NOE )=8.038      |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1547.826        E(kin)=822.181       temperature=1025.379   |
 | Etotal =725.645    grad(E)=64.146     E(BOND)=255.608    E(ANGL)=335.352    |
 | E(IMPR)=82.440     E(VDW )=16.782     E(CDIH)=20.269     E(NOE )=15.194     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1547.693        E(kin)=768.394       temperature=958.299    |
 | Etotal =779.298    grad(E)=69.058     E(BOND)=278.477    E(ANGL)=363.039    |
 | E(IMPR)=88.491     E(VDW )=17.350     E(CDIH)=18.730     E(NOE )=13.212     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1531.901        E(kin)=797.624       temperature=994.753    |
 | Etotal =734.277    grad(E)=67.692     E(BOND)=284.548    E(ANGL)=309.554    |
 | E(IMPR)=82.220     E(VDW )=18.925     E(CDIH)=24.887     E(NOE )=14.142     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1554.395        E(kin)=795.790       temperature=992.465    |
 | Etotal =758.606    grad(E)=67.198     E(BOND)=255.308    E(ANGL)=357.340    |
 | E(IMPR)=84.808     E(VDW )=19.615     E(CDIH)=23.147     E(NOE )=18.386     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1545.596        E(kin)=817.365       temperature=1019.373   |
 | Etotal =728.231    grad(E)=65.142     E(BOND)=256.729    E(ANGL)=354.158    |
 | E(IMPR)=70.132     E(VDW )=21.100     E(CDIH)=15.430     E(NOE )=10.682     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1544.433        E(kin)=778.048       temperature=970.339    |
 | Etotal =766.385    grad(E)=69.512     E(BOND)=261.709    E(ANGL)=360.113    |
 | E(IMPR)=78.257     E(VDW )=23.337     E(CDIH)=19.021     E(NOE )=23.947     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1556.684        E(kin)=778.606       temperature=971.034    |
 | Etotal =778.078    grad(E)=68.553     E(BOND)=274.717    E(ANGL)=369.188    |
 | E(IMPR)=66.747     E(VDW )=24.099     E(CDIH)=28.506     E(NOE )=14.822     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1569.126        E(kin)=778.756       temperature=971.221    |
 | Etotal =790.370    grad(E)=68.234     E(BOND)=307.774    E(ANGL)=333.902    |
 | E(IMPR)=77.774     E(VDW )=25.149     E(CDIH)=27.865     E(NOE )=17.906     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1554.314        E(kin)=836.612       temperature=1043.376   |
 | Etotal =717.703    grad(E)=65.044     E(BOND)=257.503    E(ANGL)=319.496    |
 | E(IMPR)=82.507     E(VDW )=23.603     E(CDIH)=21.580     E(NOE )=13.015     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1566.952        E(kin)=810.912       temperature=1011.325   |
 | Etotal =756.040    grad(E)=67.022     E(BOND)=274.855    E(ANGL)=351.957    |
 | E(IMPR)=67.668     E(VDW )=23.392     E(CDIH)=24.393     E(NOE )=13.775     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1579.523        E(kin)=785.307       temperature=979.391    |
 | Etotal =794.216    grad(E)=68.047     E(BOND)=273.561    E(ANGL)=382.278    |
 | E(IMPR)=67.940     E(VDW )=23.812     E(CDIH)=24.618     E(NOE )=22.007     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1600.343        E(kin)=823.286       temperature=1026.757   |
 | Etotal =777.057    grad(E)=66.296     E(BOND)=272.686    E(ANGL)=348.811    |
 | E(IMPR)=90.678     E(VDW )=26.894     E(CDIH)=17.448     E(NOE )=20.540     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1582.168        E(kin)=829.601       temperature=1034.633   |
 | Etotal =752.566    grad(E)=65.192     E(BOND)=243.626    E(ANGL)=342.989    |
 | E(IMPR)=93.031     E(VDW )=29.206     E(CDIH)=29.042     E(NOE )=14.672     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1569.139        E(kin)=806.723       temperature=1006.100   |
 | Etotal =762.417    grad(E)=65.898     E(BOND)=258.102    E(ANGL)=351.336    |
 | E(IMPR)=85.302     E(VDW )=30.541     E(CDIH)=20.575     E(NOE )=16.560     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1592.752        E(kin)=793.826       temperature=990.015    |
 | Etotal =798.926    grad(E)=68.297     E(BOND)=266.924    E(ANGL)=383.958    |
 | E(IMPR)=82.884     E(VDW )=31.651     E(CDIH)=19.137     E(NOE )=14.372     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1614.349        E(kin)=788.867       temperature=983.831    |
 | Etotal =825.482    grad(E)=69.937     E(BOND)=295.859    E(ANGL)=353.029    |
 | E(IMPR)=94.358     E(VDW )=34.461     E(CDIH)=30.026     E(NOE )=17.748     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1617.902        E(kin)=789.377       temperature=984.467    |
 | Etotal =828.525    grad(E)=68.193     E(BOND)=286.700    E(ANGL)=371.793    |
 | E(IMPR)=101.939    E(VDW )=35.622     E(CDIH)=24.542     E(NOE )=7.929      |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1609.666        E(kin)=819.761       temperature=1022.361   |
 | Etotal =789.905    grad(E)=65.351     E(BOND)=271.085    E(ANGL)=348.473    |
 | E(IMPR)=92.634     E(VDW )=35.211     E(CDIH)=27.273     E(NOE )=15.229     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1588.840        E(kin)=833.578       temperature=1039.592   |
 | Etotal =755.262    grad(E)=64.361     E(BOND)=267.674    E(ANGL)=334.510    |
 | E(IMPR)=78.382     E(VDW )=31.814     E(CDIH)=24.974     E(NOE )=17.908     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1563.585        E(kin)=809.920       temperature=1010.087   |
 | Etotal =753.665    grad(E)=65.454     E(BOND)=250.832    E(ANGL)=359.771    |
 | E(IMPR)=75.938     E(VDW )=29.346     E(CDIH)=23.453     E(NOE )=14.325     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1551.244        E(kin)=804.844       temperature=1003.757   |
 | Etotal =746.400    grad(E)=64.895     E(BOND)=248.414    E(ANGL)=357.186    |
 | E(IMPR)=66.063     E(VDW )=25.042     E(CDIH)=24.829     E(NOE )=24.867     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1586.925        E(kin)=809.143       temperature=1009.119   |
 | Etotal =777.782    grad(E)=66.949     E(BOND)=267.810    E(ANGL)=356.861    |
 | E(IMPR)=72.013     E(VDW )=22.093     E(CDIH)=39.962     E(NOE )=19.043     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1601.806        E(kin)=767.784       temperature=957.538    |
 | Etotal =834.021    grad(E)=68.905     E(BOND)=274.585    E(ANGL)=394.082    |
 | E(IMPR)=79.674     E(VDW )=21.459     E(CDIH)=50.643     E(NOE )=13.578     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1591.014        E(kin)=802.515       temperature=1000.852   |
 | Etotal =788.500    grad(E)=67.191     E(BOND)=275.653    E(ANGL)=348.864    |
 | E(IMPR)=77.057     E(VDW )=19.621     E(CDIH)=45.905     E(NOE )=21.401     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1559.138        E(kin)=779.619       temperature=972.298    |
 | Etotal =779.519    grad(E)=67.142     E(BOND)=263.486    E(ANGL)=355.358    |
 | E(IMPR)=85.246     E(VDW )=18.968     E(CDIH)=38.432     E(NOE )=18.029     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1574.541        E(kin)=794.173       temperature=990.449    |
 | Etotal =780.368    grad(E)=65.420     E(BOND)=259.749    E(ANGL)=349.006    |
 | E(IMPR)=88.171     E(VDW )=17.652     E(CDIH)=45.413     E(NOE )=20.378     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1567.020        E(kin)=808.054       temperature=1007.760   |
 | Etotal =758.966    grad(E)=67.619     E(BOND)=270.233    E(ANGL)=327.153    |
 | E(IMPR)=86.802     E(VDW )=16.718     E(CDIH)=38.758     E(NOE )=19.301     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1577.286        E(kin)=757.651       temperature=944.901    |
 | Etotal =819.635    grad(E)=67.936     E(BOND)=260.751    E(ANGL)=404.326    |
 | E(IMPR)=75.168     E(VDW )=15.717     E(CDIH)=39.187     E(NOE )=24.485     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1586.655        E(kin)=788.253       temperature=983.065    |
 | Etotal =798.403    grad(E)=67.875     E(BOND)=280.581    E(ANGL)=334.514    |
 | E(IMPR)=97.478     E(VDW )=16.687     E(CDIH)=44.298     E(NOE )=24.844     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1583.911        E(kin)=769.267       temperature=959.388    |
 | Etotal =814.643    grad(E)=69.683     E(BOND)=315.185    E(ANGL)=349.485    |
 | E(IMPR)=80.573     E(VDW )=16.689     E(CDIH)=38.971     E(NOE )=13.741     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1585.866        E(kin)=795.522       temperature=992.131    |
 | Etotal =790.344    grad(E)=68.692     E(BOND)=287.560    E(ANGL)=343.566    |
 | E(IMPR)=80.956     E(VDW )=17.669     E(CDIH)=34.818     E(NOE )=25.776     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1563.968        E(kin)=803.532       temperature=1002.120   |
 | Etotal =760.436    grad(E)=69.411     E(BOND)=296.254    E(ANGL)=324.476    |
 | E(IMPR)=63.039     E(VDW )=18.377     E(CDIH)=38.601     E(NOE )=19.689     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1575.542        E(kin)=840.081       temperature=1047.702   |
 | Etotal =735.461    grad(E)=67.824     E(BOND)=271.935    E(ANGL)=310.584    |
 | E(IMPR)=83.698     E(VDW )=17.202     E(CDIH)=38.086     E(NOE )=13.957     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1543.124        E(kin)=793.094       temperature=989.103    |
 | Etotal =750.030    grad(E)=67.346     E(BOND)=275.233    E(ANGL)=347.425    |
 | E(IMPR)=69.120     E(VDW )=18.526     E(CDIH)=26.290     E(NOE )=13.436     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1523.997        E(kin)=838.745       temperature=1046.037   |
 | Etotal =685.251    grad(E)=63.670     E(BOND)=256.484    E(ANGL)=290.327    |
 | E(IMPR)=73.124     E(VDW )=19.116     E(CDIH)=25.619     E(NOE )=20.582     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1536.148        E(kin)=835.405       temperature=1041.871   |
 | Etotal =700.743    grad(E)=64.932     E(BOND)=260.498    E(ANGL)=309.338    |
 | E(IMPR)=79.505     E(VDW )=18.545     E(CDIH)=22.531     E(NOE )=10.326     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1534.911        E(kin)=790.702       temperature=986.120    |
 | Etotal =744.209    grad(E)=67.649     E(BOND)=278.217    E(ANGL)=346.753    |
 | E(IMPR)=65.183     E(VDW )=18.996     E(CDIH)=25.163     E(NOE )=9.897      |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1535.671        E(kin)=823.192       temperature=1026.639   |
 | Etotal =712.479    grad(E)=64.177     E(BOND)=257.719    E(ANGL)=318.019    |
 | E(IMPR)=73.612     E(VDW )=19.213     E(CDIH)=29.228     E(NOE )=14.688     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1533.190        E(kin)=795.237       temperature=991.775    |
 | Etotal =737.953    grad(E)=67.335     E(BOND)=270.834    E(ANGL)=337.443    |
 | E(IMPR)=73.674     E(VDW )=20.696     E(CDIH)=24.566     E(NOE )=10.740     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1527.099        E(kin)=789.144       temperature=984.177    |
 | Etotal =737.955    grad(E)=66.462     E(BOND)=266.475    E(ANGL)=334.070    |
 | E(IMPR)=81.267     E(VDW )=22.091     E(CDIH)=19.783     E(NOE )=14.269     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1570.040        E(kin)=786.221       temperature=980.532    |
 | Etotal =783.819    grad(E)=65.993     E(BOND)=296.713    E(ANGL)=343.674    |
 | E(IMPR)=71.481     E(VDW )=22.000     E(CDIH)=35.325     E(NOE )=14.625     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1561.682        E(kin)=831.027       temperature=1036.411   |
 | Etotal =730.655    grad(E)=67.006     E(BOND)=256.961    E(ANGL)=322.493    |
 | E(IMPR)=66.296     E(VDW )=21.984     E(CDIH)=43.425     E(NOE )=19.496     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1565.654        E(kin)=840.707       temperature=1048.484   |
 | Etotal =724.947    grad(E)=64.861     E(BOND)=259.721    E(ANGL)=322.430    |
 | E(IMPR)=71.879     E(VDW )=20.328     E(CDIH)=34.689     E(NOE )=15.900     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1560.015        E(kin)=765.545       temperature=954.745    |
 | Etotal =794.470    grad(E)=69.000     E(BOND)=231.540    E(ANGL)=421.281    |
 | E(IMPR)=84.004     E(VDW )=20.085     E(CDIH)=24.942     E(NOE )=12.618     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2788.831        E(kin)=811.083       temperature=1011.538   |
 | Etotal =1977.748   grad(E)=152.652    E(BOND)=258.656    E(ANGL)=810.502    |
 | E(IMPR)=846.925    E(VDW )=19.893     E(CDIH)=25.223     E(NOE )=16.550     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1800.742        E(kin)=837.188       temperature=1044.095   |
 | Etotal =963.554    grad(E)=103.031    E(BOND)=291.978    E(ANGL)=442.123    |
 | E(IMPR)=154.005    E(VDW )=18.110     E(CDIH)=26.417     E(NOE )=30.921     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1709.612        E(kin)=826.629       temperature=1030.925   |
 | Etotal =882.983    grad(E)=93.878     E(BOND)=240.645    E(ANGL)=421.427    |
 | E(IMPR)=150.725    E(VDW )=18.466     E(CDIH)=31.069     E(NOE )=20.651     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1722.171        E(kin)=769.450       temperature=959.616    |
 | Etotal =952.720    grad(E)=100.061    E(BOND)=303.233    E(ANGL)=404.377    |
 | E(IMPR)=171.602    E(VDW )=19.558     E(CDIH)=31.149     E(NOE )=22.802     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1716.643        E(kin)=774.500       temperature=965.914    |
 | Etotal =942.143    grad(E)=105.415    E(BOND)=310.666    E(ANGL)=399.848    |
 | E(IMPR)=167.989    E(VDW )=17.596     E(CDIH)=22.633     E(NOE )=23.411     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1683.358        E(kin)=797.081       temperature=994.075    |
 | Etotal =886.277    grad(E)=97.648     E(BOND)=283.505    E(ANGL)=384.111    |
 | E(IMPR)=162.131    E(VDW )=15.996     E(CDIH)=22.471     E(NOE )=18.063     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1707.899        E(kin)=789.693       temperature=984.862    |
 | Etotal =918.206    grad(E)=101.403    E(BOND)=315.076    E(ANGL)=387.252    |
 | E(IMPR)=154.785    E(VDW )=16.263     E(CDIH)=22.236     E(NOE )=22.594     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1709.521        E(kin)=770.185       temperature=960.532    |
 | Etotal =939.337    grad(E)=104.367    E(BOND)=311.316    E(ANGL)=393.849    |
 | E(IMPR)=166.756    E(VDW )=15.308     E(CDIH)=30.705     E(NOE )=21.404     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1721.755        E(kin)=792.023       temperature=987.767    |
 | Etotal =929.733    grad(E)=102.341    E(BOND)=254.675    E(ANGL)=441.585    |
 | E(IMPR)=156.670    E(VDW )=14.901     E(CDIH)=17.849     E(NOE )=44.052     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1714.651        E(kin)=811.088       temperature=1011.544   |
 | Etotal =903.562    grad(E)=102.451    E(BOND)=282.905    E(ANGL)=446.432    |
 | E(IMPR)=107.460    E(VDW )=14.452     E(CDIH)=16.369     E(NOE )=35.944     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1723.030        E(kin)=815.214       temperature=1016.689   |
 | Etotal =907.817    grad(E)=97.671     E(BOND)=268.943    E(ANGL)=426.018    |
 | E(IMPR)=139.012    E(VDW )=14.855     E(CDIH)=22.628     E(NOE )=36.360     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1703.221        E(kin)=796.980       temperature=993.950    |
 | Etotal =906.241    grad(E)=100.365    E(BOND)=342.342    E(ANGL)=386.493    |
 | E(IMPR)=104.643    E(VDW )=13.282     E(CDIH)=30.071     E(NOE )=29.409     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1694.550        E(kin)=862.156       temperature=1075.234   |
 | Etotal =832.394    grad(E)=96.866     E(BOND)=236.487    E(ANGL)=411.260    |
 | E(IMPR)=119.980    E(VDW )=14.182     E(CDIH)=26.495     E(NOE )=23.989     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1661.005        E(kin)=768.536       temperature=958.476    |
 | Etotal =892.469    grad(E)=96.307     E(BOND)=314.651    E(ANGL)=408.322    |
 | E(IMPR)=120.739    E(VDW )=13.610     E(CDIH)=15.971     E(NOE )=19.176     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1659.554        E(kin)=816.164       temperature=1017.874   |
 | Etotal =843.390    grad(E)=96.461     E(BOND)=286.411    E(ANGL)=393.991    |
 | E(IMPR)=107.431    E(VDW )=15.157     E(CDIH)=16.354     E(NOE )=24.046     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1668.117        E(kin)=824.003       temperature=1027.651   |
 | Etotal =844.114    grad(E)=103.008    E(BOND)=301.209    E(ANGL)=364.494    |
 | E(IMPR)=129.918    E(VDW )=15.279     E(CDIH)=15.500     E(NOE )=17.715     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1699.558        E(kin)=811.318       temperature=1011.831   |
 | Etotal =888.240    grad(E)=103.440    E(BOND)=271.079    E(ANGL)=421.550    |
 | E(IMPR)=139.195    E(VDW )=15.117     E(CDIH)=18.708     E(NOE )=22.592     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1670.029        E(kin)=850.470       temperature=1060.659   |
 | Etotal =819.559    grad(E)=94.245     E(BOND)=271.003    E(ANGL)=381.454    |
 | E(IMPR)=115.931    E(VDW )=14.691     E(CDIH)=19.604     E(NOE )=16.877     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1670.242        E(kin)=824.968       temperature=1028.854   |
 | Etotal =845.274    grad(E)=95.007     E(BOND)=274.697    E(ANGL)=394.515    |
 | E(IMPR)=117.888    E(VDW )=13.349     E(CDIH)=19.439     E(NOE )=25.386     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1672.803        E(kin)=778.296       temperature=970.648    |
 | Etotal =894.507    grad(E)=101.440    E(BOND)=300.841    E(ANGL)=420.435    |
 | E(IMPR)=127.019    E(VDW )=14.192     E(CDIH)=12.663     E(NOE )=19.356     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1675.276        E(kin)=781.801       temperature=975.020    |
 | Etotal =893.474    grad(E)=100.201    E(BOND)=286.517    E(ANGL)=421.468    |
 | E(IMPR)=126.523    E(VDW )=14.021     E(CDIH)=19.588     E(NOE )=25.357     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1689.930        E(kin)=774.825       temperature=966.319    |
 | Etotal =915.105    grad(E)=100.461    E(BOND)=348.042    E(ANGL)=372.906    |
 | E(IMPR)=121.316    E(VDW )=13.777     E(CDIH)=21.055     E(NOE )=38.010     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1687.374        E(kin)=806.587       temperature=1005.931   |
 | Etotal =880.787    grad(E)=98.558     E(BOND)=305.325    E(ANGL)=420.070    |
 | E(IMPR)=98.055     E(VDW )=14.746     E(CDIH)=24.705     E(NOE )=17.886     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1702.207        E(kin)=781.282       temperature=974.372    |
 | Etotal =920.925    grad(E)=98.739     E(BOND)=275.543    E(ANGL)=451.645    |
 | E(IMPR)=135.384    E(VDW )=14.796     E(CDIH)=22.149     E(NOE )=21.408     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1682.690        E(kin)=829.350       temperature=1034.319   |
 | Etotal =853.340    grad(E)=94.759     E(BOND)=242.586    E(ANGL)=422.724    |
 | E(IMPR)=121.149    E(VDW )=14.404     E(CDIH)=20.293     E(NOE )=32.185     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1692.930        E(kin)=785.180       temperature=979.233    |
 | Etotal =907.750    grad(E)=100.625    E(BOND)=299.989    E(ANGL)=425.925    |
 | E(IMPR)=120.795    E(VDW )=15.236     E(CDIH)=20.400     E(NOE )=25.405     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1674.648        E(kin)=765.601       temperature=954.816    |
 | Etotal =909.047    grad(E)=102.002    E(BOND)=297.123    E(ANGL)=443.989    |
 | E(IMPR)=113.446    E(VDW )=15.588     E(CDIH)=22.889     E(NOE )=16.011     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1719.626        E(kin)=766.961       temperature=956.511    |
 | Etotal =952.666    grad(E)=101.594    E(BOND)=339.783    E(ANGL)=424.259    |
 | E(IMPR)=118.842    E(VDW )=15.462     E(CDIH)=19.729     E(NOE )=34.590     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1683.276        E(kin)=801.211       temperature=999.226    |
 | Etotal =882.065    grad(E)=96.214     E(BOND)=344.909    E(ANGL)=367.049    |
 | E(IMPR)=117.912    E(VDW )=16.539     E(CDIH)=20.900     E(NOE )=14.756     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1681.221        E(kin)=795.718       temperature=992.376    |
 | Etotal =885.503    grad(E)=98.381     E(BOND)=275.709    E(ANGL)=445.778    |
 | E(IMPR)=107.298    E(VDW )=17.174     E(CDIH)=15.331     E(NOE )=24.214     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1674.622        E(kin)=803.899       temperature=1002.579   |
 | Etotal =870.723    grad(E)=97.182     E(BOND)=283.870    E(ANGL)=415.657    |
 | E(IMPR)=113.206    E(VDW )=18.409     E(CDIH)=16.492     E(NOE )=23.088     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1675.614        E(kin)=827.607       temperature=1032.146   |
 | Etotal =848.007    grad(E)=92.977     E(BOND)=304.526    E(ANGL)=378.033    |
 | E(IMPR)=100.706    E(VDW )=20.555     E(CDIH)=23.953     E(NOE )=20.233     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1708.530        E(kin)=824.439       temperature=1028.195   |
 | Etotal =884.091    grad(E)=100.948    E(BOND)=306.774    E(ANGL)=411.604    |
 | E(IMPR)=99.842     E(VDW )=20.789     E(CDIH)=23.105     E(NOE )=21.977     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1683.944        E(kin)=802.156       temperature=1000.405   |
 | Etotal =881.788    grad(E)=93.951     E(BOND)=267.428    E(ANGL)=423.700    |
 | E(IMPR)=131.199    E(VDW )=20.950     E(CDIH)=24.606     E(NOE )=13.905     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1691.243        E(kin)=774.442       temperature=965.841    |
 | Etotal =916.802    grad(E)=96.920     E(BOND)=274.204    E(ANGL)=487.799    |
 | E(IMPR)=91.339     E(VDW )=18.466     E(CDIH)=18.839     E(NOE )=26.155     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1679.954        E(kin)=825.899       temperature=1030.016   |
 | Etotal =854.055    grad(E)=99.337     E(BOND)=309.148    E(ANGL)=371.282    |
 | E(IMPR)=120.216    E(VDW )=17.870     E(CDIH)=16.658     E(NOE )=18.881     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1670.057        E(kin)=806.407       temperature=1005.706   |
 | Etotal =863.650    grad(E)=97.741     E(BOND)=258.332    E(ANGL)=444.860    |
 | E(IMPR)=112.107    E(VDW )=16.183     E(CDIH)=19.012     E(NOE )=13.156     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1686.429        E(kin)=792.949       temperature=988.922    |
 | Etotal =893.480    grad(E)=99.101     E(BOND)=317.675    E(ANGL)=400.395    |
 | E(IMPR)=120.182    E(VDW )=17.260     E(CDIH)=20.283     E(NOE )=17.685     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1691.537        E(kin)=796.962       temperature=993.927    |
 | Etotal =894.575    grad(E)=98.877     E(BOND)=315.111    E(ANGL)=404.477    |
 | E(IMPR)=113.290    E(VDW )=17.537     E(CDIH)=22.463     E(NOE )=21.697     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1691.958        E(kin)=789.550       temperature=984.684    |
 | Etotal =902.407    grad(E)=100.742    E(BOND)=261.757    E(ANGL)=464.213    |
 | E(IMPR)=120.908    E(VDW )=16.619     E(CDIH)=17.034     E(NOE )=21.876     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1687.653        E(kin)=802.729       temperature=1001.119   |
 | Etotal =884.925    grad(E)=100.569    E(BOND)=284.390    E(ANGL)=423.236    |
 | E(IMPR)=131.033    E(VDW )=16.730     E(CDIH)=13.052     E(NOE )=16.483     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1683.660        E(kin)=810.730       temperature=1011.097   |
 | Etotal =872.930    grad(E)=101.677    E(BOND)=283.261    E(ANGL)=406.992    |
 | E(IMPR)=126.370    E(VDW )=16.042     E(CDIH)=16.355     E(NOE )=23.911     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1701.458        E(kin)=740.539       temperature=923.559    |
 | Etotal =960.919    grad(E)=106.935    E(BOND)=331.036    E(ANGL)=446.404    |
 | E(IMPR)=130.712    E(VDW )=16.456     E(CDIH)=20.081     E(NOE )=16.229     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1714.609        E(kin)=860.180       temperature=1072.769   |
 | Etotal =854.429    grad(E)=96.177     E(BOND)=257.864    E(ANGL)=423.793    |
 | E(IMPR)=119.824    E(VDW )=16.300     E(CDIH)=13.759     E(NOE )=22.889     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1713.208        E(kin)=778.623       temperature=971.056    |
 | Etotal =934.585    grad(E)=106.975    E(BOND)=304.075    E(ANGL)=432.588    |
 | E(IMPR)=145.923    E(VDW )=16.805     E(CDIH)=15.533     E(NOE )=19.661     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1708.824        E(kin)=815.967       temperature=1017.629   |
 | Etotal =892.856    grad(E)=99.266     E(BOND)=296.701    E(ANGL)=421.283    |
 | E(IMPR)=117.746    E(VDW )=16.960     E(CDIH)=20.586     E(NOE )=19.580     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1666.037        E(kin)=796.286       temperature=993.083    |
 | Etotal =869.751    grad(E)=96.008     E(BOND)=288.791    E(ANGL)=424.413    |
 | E(IMPR)=96.159     E(VDW )=16.396     E(CDIH)=18.973     E(NOE )=25.019     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1696.470        E(kin)=784.219       temperature=978.035    |
 | Etotal =912.251    grad(E)=99.980     E(BOND)=316.444    E(ANGL)=414.123    |
 | E(IMPR)=112.542    E(VDW )=18.490     E(CDIH)=24.644     E(NOE )=26.008     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1708.999        E(kin)=785.935       temperature=980.174    |
 | Etotal =923.064    grad(E)=101.683    E(BOND)=295.082    E(ANGL)=444.601    |
 | E(IMPR)=122.262    E(VDW )=18.967     E(CDIH)=16.595     E(NOE )=25.557     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1686.261        E(kin)=828.241       temperature=1032.936   |
 | Etotal =858.020    grad(E)=99.783     E(BOND)=267.925    E(ANGL)=417.623    |
 | E(IMPR)=100.980    E(VDW )=20.950     E(CDIH)=17.669     E(NOE )=32.874     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1702.823        E(kin)=825.743       temperature=1029.821   |
 | Etotal =877.080    grad(E)=97.720     E(BOND)=286.355    E(ANGL)=396.650    |
 | E(IMPR)=118.172    E(VDW )=21.209     E(CDIH)=20.421     E(NOE )=34.273     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1676.346        E(kin)=786.480       temperature=980.854    |
 | Etotal =889.866    grad(E)=97.043     E(BOND)=299.495    E(ANGL)=393.855    |
 | E(IMPR)=136.191    E(VDW )=21.526     E(CDIH)=17.740     E(NOE )=21.058     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1704.456        E(kin)=781.875       temperature=975.111    |
 | Etotal =922.581    grad(E)=102.912    E(BOND)=294.211    E(ANGL)=452.681    |
 | E(IMPR)=112.927    E(VDW )=21.532     E(CDIH)=18.119     E(NOE )=23.111     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1665.621        E(kin)=823.954       temperature=1027.589   |
 | Etotal =841.667    grad(E)=96.793     E(BOND)=315.136    E(ANGL)=349.205    |
 | E(IMPR)=106.413    E(VDW )=21.113     E(CDIH)=18.589     E(NOE )=31.211     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1707.842        E(kin)=824.471       temperature=1028.234   |
 | Etotal =883.371    grad(E)=98.322     E(BOND)=329.494    E(ANGL)=376.997    |
 | E(IMPR)=111.226    E(VDW )=22.373     E(CDIH)=21.016     E(NOE )=22.265     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1693.379        E(kin)=754.508       temperature=940.980    |
 | Etotal =938.871    grad(E)=102.480    E(BOND)=333.312    E(ANGL)=445.950    |
 | E(IMPR)=96.695     E(VDW )=23.352     E(CDIH)=17.845     E(NOE )=21.718     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1692.529        E(kin)=807.161       temperature=1006.646   |
 | Etotal =885.368    grad(E)=100.490    E(BOND)=282.281    E(ANGL)=434.278    |
 | E(IMPR)=108.606    E(VDW )=21.836     E(CDIH)=15.039     E(NOE )=23.330     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1701.263        E(kin)=778.519       temperature=970.926    |
 | Etotal =922.743    grad(E)=100.733    E(BOND)=313.120    E(ANGL)=461.225    |
 | E(IMPR)=83.167     E(VDW )=20.444     E(CDIH)=18.718     E(NOE )=26.071     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1692.303        E(kin)=754.048       temperature=940.407    |
 | Etotal =938.255    grad(E)=103.769    E(BOND)=324.881    E(ANGL)=423.739    |
 | E(IMPR)=124.357    E(VDW )=18.542     E(CDIH)=19.657     E(NOE )=27.079     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1702.337        E(kin)=777.420       temperature=969.555    |
 | Etotal =924.918    grad(E)=102.504    E(BOND)=298.889    E(ANGL)=472.517    |
 | E(IMPR)=91.720     E(VDW )=17.068     E(CDIH)=14.206     E(NOE )=30.519     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1686.129        E(kin)=838.973       temperature=1046.321   |
 | Etotal =847.155    grad(E)=98.741     E(BOND)=282.524    E(ANGL)=406.133    |
 | E(IMPR)=98.487     E(VDW )=17.376     E(CDIH)=19.003     E(NOE )=23.632     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1700.669        E(kin)=827.677       temperature=1032.233   |
 | Etotal =872.993    grad(E)=97.616     E(BOND)=269.866    E(ANGL)=438.970    |
 | E(IMPR)=103.725    E(VDW )=16.922     E(CDIH)=23.893     E(NOE )=19.617     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1696.047        E(kin)=796.244       temperature=993.032    |
 | Etotal =899.803    grad(E)=98.864     E(BOND)=282.471    E(ANGL)=446.670    |
 | E(IMPR)=105.936    E(VDW )=17.724     E(CDIH)=26.015     E(NOE )=20.988     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1696.756        E(kin)=822.385       temperature=1025.634   |
 | Etotal =874.370    grad(E)=99.540     E(BOND)=277.152    E(ANGL)=436.724    |
 | E(IMPR)=108.800    E(VDW )=15.803     E(CDIH)=17.991     E(NOE )=17.901     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1695.451        E(kin)=787.988       temperature=982.735    |
 | Etotal =907.463    grad(E)=102.698    E(BOND)=299.078    E(ANGL)=449.143    |
 | E(IMPR)=99.261     E(VDW )=15.373     E(CDIH)=21.717     E(NOE )=22.891     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1701.350        E(kin)=810.193       temperature=1010.427   |
 | Etotal =891.157    grad(E)=100.394    E(BOND)=322.413    E(ANGL)=405.228    |
 | E(IMPR)=96.871     E(VDW )=14.787     E(CDIH)=21.636     E(NOE )=30.222     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1715.380        E(kin)=826.584       temperature=1030.870   |
 | Etotal =888.796    grad(E)=99.559     E(BOND)=301.354    E(ANGL)=410.019    |
 | E(IMPR)=100.971    E(VDW )=16.677     E(CDIH)=29.337     E(NOE )=30.438     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1726.351        E(kin)=819.002       temperature=1021.414   |
 | Etotal =907.349    grad(E)=99.244     E(BOND)=279.839    E(ANGL)=459.568    |
 | E(IMPR)=99.218     E(VDW )=16.695     E(CDIH)=23.000     E(NOE )=29.030     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1689.777        E(kin)=856.250       temperature=1067.867   |
 | Etotal =833.527    grad(E)=98.061     E(BOND)=261.424    E(ANGL)=401.832    |
 | E(IMPR)=103.714    E(VDW )=15.540     E(CDIH)=20.348     E(NOE )=30.668     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1703.885        E(kin)=809.657       temperature=1009.759   |
 | Etotal =894.228    grad(E)=102.152    E(BOND)=292.291    E(ANGL)=437.683    |
 | E(IMPR)=114.158    E(VDW )=16.662     E(CDIH)=15.121     E(NOE )=18.313     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1691.463        E(kin)=786.927       temperature=981.412    |
 | Etotal =904.535    grad(E)=100.679    E(BOND)=309.821    E(ANGL)=439.869    |
 | E(IMPR)=93.412     E(VDW )=17.959     E(CDIH)=20.042     E(NOE )=23.432     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1696.682        E(kin)=812.555       temperature=1013.374   |
 | Etotal =884.127    grad(E)=98.448     E(BOND)=301.507    E(ANGL)=424.091    |
 | E(IMPR)=82.279     E(VDW )=21.957     E(CDIH)=18.543     E(NOE )=35.750     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1709.617        E(kin)=828.088       temperature=1032.746   |
 | Etotal =881.529    grad(E)=100.227    E(BOND)=282.937    E(ANGL)=428.938    |
 | E(IMPR)=105.140    E(VDW )=22.608     E(CDIH)=18.140     E(NOE )=23.767     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1691.487        E(kin)=797.555       temperature=994.667    |
 | Etotal =893.932    grad(E)=101.349    E(BOND)=306.052    E(ANGL)=430.173    |
 | E(IMPR)=100.287    E(VDW )=23.824     E(CDIH)=21.093     E(NOE )=12.502     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1678.328        E(kin)=778.135       temperature=970.447    |
 | Etotal =900.192    grad(E)=99.180     E(BOND)=293.666    E(ANGL)=421.058    |
 | E(IMPR)=123.275    E(VDW )=24.182     E(CDIH)=11.845     E(NOE )=26.166     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1685.120        E(kin)=818.067       temperature=1020.248   |
 | Etotal =867.053    grad(E)=99.524     E(BOND)=329.157    E(ANGL)=367.130    |
 | E(IMPR)=111.765    E(VDW )=25.320     E(CDIH)=13.826     E(NOE )=19.855     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1722.396        E(kin)=788.645       temperature=983.554    |
 | Etotal =933.751    grad(E)=103.556    E(BOND)=313.719    E(ANGL)=444.134    |
 | E(IMPR)=112.071    E(VDW )=27.649     E(CDIH)=16.277     E(NOE )=19.901     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1722.116        E(kin)=740.479       temperature=923.485    |
 | Etotal =981.637    grad(E)=107.854    E(BOND)=343.750    E(ANGL)=445.448    |
 | E(IMPR)=127.140    E(VDW )=26.966     E(CDIH)=14.280     E(NOE )=24.054     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1707.692        E(kin)=834.239       temperature=1040.416   |
 | Etotal =873.453    grad(E)=100.046    E(BOND)=310.520    E(ANGL)=381.889    |
 | E(IMPR)=106.514    E(VDW )=27.730     E(CDIH)=17.302     E(NOE )=29.499     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1712.195        E(kin)=804.693       temperature=1003.568   |
 | Etotal =907.502    grad(E)=101.982    E(BOND)=293.537    E(ANGL)=439.513    |
 | E(IMPR)=113.819    E(VDW )=26.689     E(CDIH)=17.611     E(NOE )=16.334     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1690.114        E(kin)=802.876       temperature=1001.302   |
 | Etotal =887.238    grad(E)=103.870    E(BOND)=280.288    E(ANGL)=428.970    |
 | E(IMPR)=115.938    E(VDW )=27.068     E(CDIH)=11.992     E(NOE )=22.982     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1690.944        E(kin)=807.226       temperature=1006.727   |
 | Etotal =883.719    grad(E)=98.179     E(BOND)=299.499    E(ANGL)=430.768    |
 | E(IMPR)=89.023     E(VDW )=26.307     E(CDIH)=21.311     E(NOE )=16.810     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1704.585        E(kin)=777.620       temperature=969.804    |
 | Etotal =926.966    grad(E)=107.417    E(BOND)=315.811    E(ANGL)=415.806    |
 | E(IMPR)=129.180    E(VDW )=25.518     E(CDIH)=18.031     E(NOE )=22.620     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1700.536        E(kin)=814.460       temperature=1015.749   |
 | Etotal =886.076    grad(E)=104.097    E(BOND)=275.723    E(ANGL)=414.268    |
 | E(IMPR)=132.530    E(VDW )=24.431     E(CDIH)=15.313     E(NOE )=23.811     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1692.592        E(kin)=807.111       temperature=1006.584   |
 | Etotal =885.481    grad(E)=104.080    E(BOND)=281.126    E(ANGL)=440.577    |
 | E(IMPR)=100.599    E(VDW )=22.919     E(CDIH)=18.491     E(NOE )=21.769     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1712.181        E(kin)=820.305       temperature=1023.040   |
 | Etotal =891.875    grad(E)=103.730    E(BOND)=284.819    E(ANGL)=444.249    |
 | E(IMPR)=108.347    E(VDW )=21.574     E(CDIH)=15.808     E(NOE )=17.077     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1698.006        E(kin)=808.925       temperature=1008.847   |
 | Etotal =889.081    grad(E)=105.296    E(BOND)=307.389    E(ANGL)=391.164    |
 | E(IMPR)=130.471    E(VDW )=20.682     E(CDIH)=14.992     E(NOE )=24.383     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1705.525        E(kin)=783.641       temperature=977.314    |
 | Etotal =921.884    grad(E)=104.554    E(BOND)=321.538    E(ANGL)=428.290    |
 | E(IMPR)=103.985    E(VDW )=19.704     E(CDIH)=13.551     E(NOE )=34.815     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1702.819        E(kin)=792.732       temperature=988.652    |
 | Etotal =910.087    grad(E)=107.890    E(BOND)=247.396    E(ANGL)=459.424    |
 | E(IMPR)=140.654    E(VDW )=20.270     E(CDIH)=12.650     E(NOE )=29.692     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1682.535        E(kin)=798.782       temperature=996.197    |
 | Etotal =883.753    grad(E)=104.123    E(BOND)=294.549    E(ANGL)=413.882    |
 | E(IMPR)=115.814    E(VDW )=21.113     E(CDIH)=17.839     E(NOE )=20.555     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1698.111        E(kin)=805.635       temperature=1004.743   |
 | Etotal =892.476    grad(E)=103.713    E(BOND)=263.367    E(ANGL)=475.918    |
 | E(IMPR)=103.430    E(VDW )=21.173     E(CDIH)=16.768     E(NOE )=11.819     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1671.665        E(kin)=785.130       temperature=979.170    |
 | Etotal =886.535    grad(E)=103.050    E(BOND)=283.035    E(ANGL)=426.977    |
 | E(IMPR)=117.588    E(VDW )=21.457     E(CDIH)=17.966     E(NOE )=19.512     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1689.892        E(kin)=789.444       temperature=984.551    |
 | Etotal =900.448    grad(E)=100.703    E(BOND)=284.230    E(ANGL)=447.868    |
 | E(IMPR)=101.477    E(VDW )=21.534     E(CDIH)=19.855     E(NOE )=25.484     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1705.462        E(kin)=794.077       temperature=990.329    |
 | Etotal =911.385    grad(E)=104.801    E(BOND)=291.375    E(ANGL)=428.423    |
 | E(IMPR)=119.137    E(VDW )=21.260     E(CDIH)=23.942     E(NOE )=27.249     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1736.744        E(kin)=830.138       temperature=1035.302   |
 | Etotal =906.606    grad(E)=104.988    E(BOND)=315.656    E(ANGL)=424.115    |
 | E(IMPR)=107.443    E(VDW )=23.971     E(CDIH)=24.616     E(NOE )=10.806     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1712.450        E(kin)=767.627       temperature=957.342    |
 | Etotal =944.823    grad(E)=103.787    E(BOND)=288.938    E(ANGL)=485.579    |
 | E(IMPR)=97.029     E(VDW )=24.379     E(CDIH)=24.200     E(NOE )=24.698     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1721.681        E(kin)=781.594       temperature=974.761    |
 | Etotal =940.087    grad(E)=104.615    E(BOND)=300.522    E(ANGL)=470.314    |
 | E(IMPR)=91.065     E(VDW )=27.770     E(CDIH)=24.053     E(NOE )=26.363     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1717.425        E(kin)=780.183       temperature=973.002    |
 | Etotal =937.242    grad(E)=102.528    E(BOND)=307.951    E(ANGL)=430.270    |
 | E(IMPR)=124.200    E(VDW )=29.708     E(CDIH)=22.117     E(NOE )=22.996     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1698.805        E(kin)=762.182       temperature=950.552    |
 | Etotal =936.622    grad(E)=105.273    E(BOND)=361.135    E(ANGL)=404.070    |
 | E(IMPR)=105.401    E(VDW )=28.841     E(CDIH)=21.717     E(NOE )=15.458     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1722.169        E(kin)=789.782       temperature=984.973    |
 | Etotal =932.387    grad(E)=103.284    E(BOND)=276.573    E(ANGL)=479.670    |
 | E(IMPR)=103.809    E(VDW )=28.697     E(CDIH)=24.924     E(NOE )=18.714     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1716.933        E(kin)=820.769       temperature=1023.617   |
 | Etotal =896.165    grad(E)=103.020    E(BOND)=297.421    E(ANGL)=425.789    |
 | E(IMPR)=106.379    E(VDW )=29.487     E(CDIH)=21.730     E(NOE )=15.360     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1697.881        E(kin)=848.391       temperature=1058.067   |
 | Etotal =849.490    grad(E)=97.411     E(BOND)=275.075    E(ANGL)=415.864    |
 | E(IMPR)=95.648     E(VDW )=28.151     E(CDIH)=25.605     E(NOE )=9.147      |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1709.264        E(kin)=770.185       temperature=960.532    |
 | Etotal =939.080    grad(E)=102.840    E(BOND)=278.184    E(ANGL)=482.706    |
 | E(IMPR)=102.482    E(VDW )=29.268     E(CDIH)=27.470     E(NOE )=18.969     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1715.086        E(kin)=845.891       temperature=1054.949   |
 | Etotal =869.195    grad(E)=96.776     E(BOND)=301.150    E(ANGL)=415.646    |
 | E(IMPR)=80.817     E(VDW )=28.722     E(CDIH)=24.481     E(NOE )=18.379     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1731.562        E(kin)=762.012       temperature=950.339    |
 | Etotal =969.550    grad(E)=107.190    E(BOND)=292.332    E(ANGL)=495.026    |
 | E(IMPR)=110.742    E(VDW )=27.160     E(CDIH)=22.607     E(NOE )=21.683     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1717.094        E(kin)=800.849       temperature=998.774    |
 | Etotal =916.245    grad(E)=101.093    E(BOND)=331.024    E(ANGL)=418.454    |
 | E(IMPR)=102.168    E(VDW )=25.190     E(CDIH)=18.850     E(NOE )=20.559     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1690.801        E(kin)=814.909       temperature=1016.309   |
 | Etotal =875.892    grad(E)=98.900     E(BOND)=330.864    E(ANGL)=380.733    |
 | E(IMPR)=108.166    E(VDW )=24.676     E(CDIH)=15.532     E(NOE )=15.922     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1700.463        E(kin)=801.318       temperature=999.360    |
 | Etotal =899.145    grad(E)=100.687    E(BOND)=281.733    E(ANGL)=437.704    |
 | E(IMPR)=110.307    E(VDW )=25.402     E(CDIH)=21.516     E(NOE )=22.483     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1727.780        E(kin)=788.643       temperature=983.552    |
 | Etotal =939.137    grad(E)=103.274    E(BOND)=319.671    E(ANGL)=434.639    |
 | E(IMPR)=111.677    E(VDW )=26.493     E(CDIH)=19.565     E(NOE )=27.093     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1705.125        E(kin)=829.441       temperature=1034.433   |
 | Etotal =875.684    grad(E)=96.190     E(BOND)=299.443    E(ANGL)=412.389    |
 | E(IMPR)=96.309     E(VDW )=25.698     E(CDIH)=22.153     E(NOE )=19.692     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1702.524        E(kin)=832.307       temperature=1038.008   |
 | Etotal =870.217    grad(E)=97.613     E(BOND)=323.681    E(ANGL)=378.349    |
 | E(IMPR)=98.242     E(VDW )=25.285     E(CDIH)=16.065     E(NOE )=28.594     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1685.579        E(kin)=868.259       temperature=1082.845   |
 | Etotal =817.320    grad(E)=92.465     E(BOND)=262.584    E(ANGL)=398.347    |
 | E(IMPR)=92.841     E(VDW )=24.301     E(CDIH)=15.951     E(NOE )=23.294     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1702.640        E(kin)=799.223       temperature=996.746    |
 | Etotal =903.417    grad(E)=100.958    E(BOND)=296.606    E(ANGL)=421.269    |
 | E(IMPR)=115.700    E(VDW )=22.918     E(CDIH)=21.945     E(NOE )=24.978     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1706.753        E(kin)=760.804       temperature=948.832    |
 | Etotal =945.949    grad(E)=107.850    E(BOND)=320.135    E(ANGL)=413.428    |
 | E(IMPR)=150.595    E(VDW )=20.933     E(CDIH)=18.381     E(NOE )=22.477     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1708.485        E(kin)=829.031       temperature=1033.922   |
 | Etotal =879.454    grad(E)=102.774    E(BOND)=272.732    E(ANGL)=429.114    |
 | E(IMPR)=110.310    E(VDW )=20.378     E(CDIH)=19.812     E(NOE )=27.108     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1681.460        E(kin)=835.758       temperature=1042.312   |
 | Etotal =845.701    grad(E)=96.971     E(BOND)=299.909    E(ANGL)=398.638    |
 | E(IMPR)=89.356     E(VDW )=19.110     E(CDIH)=19.993     E(NOE )=18.696     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1704.047        E(kin)=796.455       temperature=993.294    |
 | Etotal =907.593    grad(E)=104.248    E(BOND)=287.963    E(ANGL)=434.587    |
 | E(IMPR)=126.714    E(VDW )=20.691     E(CDIH)=18.696     E(NOE )=18.941     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1705.699        E(kin)=813.653       temperature=1014.743   |
 | Etotal =892.046    grad(E)=101.587    E(BOND)=327.209    E(ANGL)=392.191    |
 | E(IMPR)=112.065    E(VDW )=20.394     E(CDIH)=16.384     E(NOE )=23.803     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1664.246        E(kin)=793.337       temperature=989.406    |
 | Etotal =870.909    grad(E)=100.422    E(BOND)=284.927    E(ANGL)=426.398    |
 | E(IMPR)=111.009    E(VDW )=18.328     E(CDIH)=14.346     E(NOE )=15.902     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1669.763        E(kin)=803.003       temperature=1001.461   |
 | Etotal =866.760    grad(E)=101.382    E(BOND)=284.738    E(ANGL)=425.427    |
 | E(IMPR)=95.184     E(VDW )=17.029     E(CDIH)=14.933     E(NOE )=29.449     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1694.611        E(kin)=772.506       temperature=963.426    |
 | Etotal =922.105    grad(E)=101.006    E(BOND)=298.815    E(ANGL)=415.776    |
 | E(IMPR)=144.559    E(VDW )=16.074     E(CDIH)=15.969     E(NOE )=30.912     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1709.153        E(kin)=744.749       temperature=928.810    |
 | Etotal =964.404    grad(E)=108.272    E(BOND)=339.571    E(ANGL)=451.229    |
 | E(IMPR)=113.049    E(VDW )=17.554     E(CDIH)=17.789     E(NOE )=25.213     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1686.055        E(kin)=795.700       temperature=992.353    |
 | Etotal =890.355    grad(E)=102.582    E(BOND)=282.464    E(ANGL)=420.727    |
 | E(IMPR)=123.863    E(VDW )=16.586     E(CDIH)=17.012     E(NOE )=29.703     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1688.115        E(kin)=778.545       temperature=970.958    |
 | Etotal =909.569    grad(E)=103.874    E(BOND)=297.768    E(ANGL)=443.272    |
 | E(IMPR)=104.791    E(VDW )=17.316     E(CDIH)=15.267     E(NOE )=31.155     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1701.127        E(kin)=768.607       temperature=958.565    |
 | Etotal =932.519    grad(E)=103.827    E(BOND)=324.859    E(ANGL)=427.904    |
 | E(IMPR)=117.580    E(VDW )=16.516     E(CDIH)=21.507     E(NOE )=24.152     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1704.690        E(kin)=804.975       temperature=1003.920   |
 | Etotal =899.716    grad(E)=101.728    E(BOND)=314.046    E(ANGL)=399.534    |
 | E(IMPR)=125.592    E(VDW )=16.082     E(CDIH)=18.943     E(NOE )=25.518     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1694.867        E(kin)=846.930       temperature=1056.245   |
 | Etotal =847.937    grad(E)=95.125     E(BOND)=318.107    E(ANGL)=357.005    |
 | E(IMPR)=111.521    E(VDW )=14.855     E(CDIH)=24.485     E(NOE )=21.963     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1664.704        E(kin)=848.444       temperature=1058.133   |
 | Etotal =816.260    grad(E)=90.079     E(BOND)=276.960    E(ANGL)=392.094    |
 | E(IMPR)=83.939     E(VDW )=14.791     E(CDIH)=33.064     E(NOE )=15.412     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1694.756        E(kin)=821.652       temperature=1024.719   |
 | Etotal =873.104    grad(E)=99.982     E(BOND)=314.173    E(ANGL)=372.023    |
 | E(IMPR)=122.698    E(VDW )=13.920     E(CDIH)=28.527     E(NOE )=21.763     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1682.108        E(kin)=771.494       temperature=962.164    |
 | Etotal =910.614    grad(E)=101.046    E(BOND)=294.487    E(ANGL)=465.067    |
 | E(IMPR)=99.548     E(VDW )=14.710     E(CDIH)=16.899     E(NOE )=19.903     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1680.213        E(kin)=811.607       temperature=1012.192   |
 | Etotal =868.606    grad(E)=96.684     E(BOND)=318.069    E(ANGL)=408.527    |
 | E(IMPR)=82.004     E(VDW )=15.919     E(CDIH)=26.063     E(NOE )=18.024     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1703.599        E(kin)=830.284       temperature=1035.484   |
 | Etotal =873.315    grad(E)=97.752     E(BOND)=271.331    E(ANGL)=433.939    |
 | E(IMPR)=97.724     E(VDW )=16.136     E(CDIH)=28.651     E(NOE )=25.533     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1721.687        E(kin)=820.274       temperature=1023.000   |
 | Etotal =901.413    grad(E)=102.255    E(BOND)=283.604    E(ANGL)=453.004    |
 | E(IMPR)=107.595    E(VDW )=16.246     E(CDIH)=23.307     E(NOE )=17.656     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1701.041        E(kin)=806.193       temperature=1005.439   |
 | Etotal =894.848    grad(E)=99.076     E(BOND)=270.960    E(ANGL)=415.982    |
 | E(IMPR)=138.155    E(VDW )=15.874     E(CDIH)=21.859     E(NOE )=32.018     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2593.711        E(kin)=820.937       temperature=1023.827   |
 | Etotal =1772.775   grad(E)=115.804    E(BOND)=314.134    E(ANGL)=374.493    |
 | E(IMPR)=114.173    E(VDW )=10.465     E(CDIH)=915.978    E(NOE )=43.533     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1611.467        E(kin)=733.000       temperature=914.157    |
 | Etotal =878.467    grad(E)=88.071     E(BOND)=235.492    E(ANGL)=409.488    |
 | E(IMPR)=99.857     E(VDW )=9.537      E(CDIH)=44.321     E(NOE )=79.773     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.962270     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1614.649        E(kin)=733.000       temperature=914.157    |
 | Etotal =881.649    grad(E)=88.072     E(BOND)=235.492    E(ANGL)=409.488    |
 | E(IMPR)=99.857     E(VDW )=12.719     E(CDIH)=44.321     E(NOE )=79.773     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1521.005        E(kin)=719.948       temperature=897.880    |
 | Etotal =801.057    grad(E)=91.324     E(BOND)=205.755    E(ANGL)=376.573    |
 | E(IMPR)=107.565    E(VDW )=8.811      E(CDIH)=27.180     E(NOE )=75.173     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997644     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1523.661        E(kin)=719.948       temperature=897.880    |
 | Etotal =803.713    grad(E)=91.328     E(BOND)=205.755    E(ANGL)=376.573    |
 | E(IMPR)=107.565    E(VDW )=11.467     E(CDIH)=27.180     E(NOE )=75.173     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1509.032        E(kin)=645.668       temperature=805.241    |
 | Etotal =863.364    grad(E)=94.598     E(BOND)=252.221    E(ANGL)=370.422    |
 | E(IMPR)=116.778    E(VDW )=30.899     E(CDIH)=25.782     E(NOE )=67.263     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.947343     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1519.902        E(kin)=645.668       temperature=805.241    |
 | Etotal =874.234    grad(E)=94.604     E(BOND)=252.221    E(ANGL)=370.422    |
 | E(IMPR)=116.778    E(VDW )=41.769     E(CDIH)=25.782     E(NOE )=67.263     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1389.434        E(kin)=678.461       temperature=846.139    |
 | Etotal =710.973    grad(E)=79.982     E(BOND)=218.965    E(ANGL)=295.752    |
 | E(IMPR)=68.717     E(VDW )=23.004     E(CDIH)=20.457     E(NOE )=84.077     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05767     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1397.051        E(kin)=678.461       temperature=846.139    |
 | Etotal =718.590    grad(E)=79.979     E(BOND)=218.965    E(ANGL)=295.752    |
 | E(IMPR)=68.717     E(VDW )=30.621     E(CDIH)=20.457     E(NOE )=84.077     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1258.824        E(kin)=597.836       temperature=745.588    |
 | Etotal =660.987    grad(E)=76.290     E(BOND)=214.974    E(ANGL)=283.663    |
 | E(IMPR)=78.746     E(VDW )=19.587     E(CDIH)=37.692     E(NOE )=26.325     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994118     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1264.742        E(kin)=597.836       temperature=745.588    |
 | Etotal =666.906    grad(E)=76.299     E(BOND)=214.974    E(ANGL)=283.663    |
 | E(IMPR)=78.746     E(VDW )=25.505     E(CDIH)=37.692     E(NOE )=26.325     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1217.269        E(kin)=553.539       temperature=690.343    |
 | Etotal =663.730    grad(E)=78.682     E(BOND)=188.685    E(ANGL)=265.367    |
 | E(IMPR)=89.117     E(VDW )=25.250     E(CDIH)=21.076     E(NOE )=74.235     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986204     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1224.796        E(kin)=553.539       temperature=690.343    |
 | Etotal =671.258    grad(E)=78.684     E(BOND)=188.685    E(ANGL)=265.367    |
 | E(IMPR)=89.117     E(VDW )=32.777     E(CDIH)=21.076     E(NOE )=74.235     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1152.740        E(kin)=500.012       temperature=623.587    |
 | Etotal =652.729    grad(E)=75.760     E(BOND)=176.538    E(ANGL)=282.964    |
 | E(IMPR)=81.530     E(VDW )=27.820     E(CDIH)=36.973     E(NOE )=46.904     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.959365     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1160.771        E(kin)=500.012       temperature=623.587    |
 | Etotal =660.760    grad(E)=75.756     E(BOND)=176.538    E(ANGL)=282.964    |
 | E(IMPR)=81.530     E(VDW )=35.851     E(CDIH)=36.973     E(NOE )=46.904     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1068.108        E(kin)=485.423       temperature=605.393    |
 | Etotal =582.685    grad(E)=74.000     E(BOND)=164.460    E(ANGL)=234.418    |
 | E(IMPR)=64.454     E(VDW )=37.494     E(CDIH)=29.938     E(NOE )=51.922     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00899     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1079.067        E(kin)=485.423       temperature=605.393    |
 | Etotal =593.644    grad(E)=74.012     E(BOND)=164.460    E(ANGL)=234.418    |
 | E(IMPR)=64.454     E(VDW )=48.453     E(CDIH)=29.938     E(NOE )=51.922     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=979.166         E(kin)=442.105       temperature=551.369    |
 | Etotal =537.061    grad(E)=72.716     E(BOND)=162.490    E(ANGL)=203.282    |
 | E(IMPR)=58.278     E(VDW )=31.115     E(CDIH)=22.754     E(NOE )=59.142     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00249     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=987.534         E(kin)=442.105       temperature=551.369    |
 | Etotal =545.429    grad(E)=72.726     E(BOND)=162.490    E(ANGL)=203.282    |
 | E(IMPR)=58.278     E(VDW )=39.483     E(CDIH)=22.754     E(NOE )=59.142     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=913.604         E(kin)=371.105       temperature=462.821    |
 | Etotal =542.499    grad(E)=73.706     E(BOND)=140.693    E(ANGL)=246.809    |
 | E(IMPR)=54.335     E(VDW )=29.331     E(CDIH)=11.425     E(NOE )=59.907     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.925643     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=920.127         E(kin)=371.105       temperature=462.821    |
 | Etotal =549.022    grad(E)=73.709     E(BOND)=140.693    E(ANGL)=246.809    |
 | E(IMPR)=54.335     E(VDW )=35.854     E(CDIH)=11.425     E(NOE )=59.907     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=860.052         E(kin)=358.053       temperature=446.544    |
 | Etotal =501.999    grad(E)=68.902     E(BOND)=130.094    E(ANGL)=207.582    |
 | E(IMPR)=48.670     E(VDW )=43.962     E(CDIH)=20.495     E(NOE )=51.194     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992320     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=871.209         E(kin)=358.053       temperature=446.544    |
 | Etotal =513.156    grad(E)=68.937     E(BOND)=130.094    E(ANGL)=207.582    |
 | E(IMPR)=48.670     E(VDW )=55.120     E(CDIH)=20.495     E(NOE )=51.194     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=753.199         E(kin)=317.083       temperature=395.448    |
 | Etotal =436.116    grad(E)=60.799     E(BOND)=106.698    E(ANGL)=171.806    |
 | E(IMPR)=53.944     E(VDW )=30.480     E(CDIH)=19.727     E(NOE )=53.462     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988621     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=758.691         E(kin)=317.083       temperature=395.448    |
 | Etotal =441.608    grad(E)=60.849     E(BOND)=106.698    E(ANGL)=171.806    |
 | E(IMPR)=53.944     E(VDW )=35.972     E(CDIH)=19.727     E(NOE )=53.462     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=696.028         E(kin)=303.425       temperature=378.415    |
 | Etotal =392.604    grad(E)=57.301     E(BOND)=99.012     E(ANGL)=153.939    |
 | E(IMPR)=35.037     E(VDW )=18.764     E(CDIH)=12.673     E(NOE )=73.179     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.08119     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=698.431         E(kin)=303.425       temperature=378.415    |
 | Etotal =395.006    grad(E)=57.318     E(BOND)=99.012     E(ANGL)=153.939    |
 | E(IMPR)=35.037     E(VDW )=21.167     E(CDIH)=12.673     E(NOE )=73.179     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=605.923         E(kin)=232.873       temperature=290.426    |
 | Etotal =373.050    grad(E)=58.372     E(BOND)=97.294     E(ANGL)=140.225    |
 | E(IMPR)=41.948     E(VDW )=17.330     E(CDIH)=11.256     E(NOE )=64.998     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968086     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=606.624         E(kin)=232.873       temperature=290.426    |
 | Etotal =373.751    grad(E)=58.399     E(BOND)=97.294     E(ANGL)=140.225    |
 | E(IMPR)=41.948     E(VDW )=18.031     E(CDIH)=11.256     E(NOE )=64.998     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=517.094         E(kin)=199.117       temperature=248.328    |
 | Etotal =317.977    grad(E)=51.780     E(BOND)=72.285     E(ANGL)=116.148    |
 | E(IMPR)=29.267     E(VDW )=13.269     E(CDIH)=9.624      E(NOE )=77.384     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993312     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=517.273         E(kin)=199.117       temperature=248.328    |
 | Etotal =318.156    grad(E)=51.781     E(BOND)=72.285     E(ANGL)=116.148    |
 | E(IMPR)=29.267     E(VDW )=13.448     E(CDIH)=9.624      E(NOE )=77.384     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=428.360         E(kin)=160.398       temperature=200.039    |
 | Etotal =267.962    grad(E)=47.821     E(BOND)=60.968     E(ANGL)=91.571     |
 | E(IMPR)=26.444     E(VDW )=14.649     E(CDIH)=11.930     E(NOE )=62.401     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00020     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=428.470         E(kin)=160.398       temperature=200.039    |
 | Etotal =268.073    grad(E)=47.805     E(BOND)=60.968     E(ANGL)=91.571     |
 | E(IMPR)=26.444     E(VDW )=14.759     E(CDIH)=11.930     E(NOE )=62.401     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=343.697         E(kin)=117.541       temperature=146.590    |
 | Etotal =226.157    grad(E)=39.454     E(BOND)=48.587     E(ANGL)=76.297     |
 | E(IMPR)=18.579     E(VDW )=5.239      E(CDIH)=10.991     E(NOE )=66.463     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977267     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=342.865         E(kin)=117.541       temperature=146.590    |
 | Etotal =225.325    grad(E)=39.439     E(BOND)=48.587     E(ANGL)=76.297     |
 | E(IMPR)=18.579     E(VDW )=4.407      E(CDIH)=10.991     E(NOE )=66.463     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=264.975         E(kin)=82.025        temperature=102.297    |
 | Etotal =182.950    grad(E)=34.925     E(BOND)=30.805     E(ANGL)=61.893     |
 | E(IMPR)=14.150     E(VDW )=2.765      E(CDIH)=11.552     E(NOE )=61.786     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02297     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =130.919    grad(E)=3.029      E(BOND)=5.402      E(ANGL)=21.600     |
 | E(IMPR)=3.632      E(VDW )=28.306     E(CDIH)=11.051     E(NOE )=60.927     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.726    grad(E)=2.790      E(BOND)=4.992      E(ANGL)=21.095     |
 | E(IMPR)=3.664      E(VDW )=22.548     E(CDIH)=10.842     E(NOE )=62.584     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.322    grad(E)=1.553      E(BOND)=4.787      E(ANGL)=20.808     |
 | E(IMPR)=3.331      E(VDW )=20.807     E(CDIH)=10.142     E(NOE )=63.447     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.322    grad(E)=1.011      E(BOND)=4.609      E(ANGL)=20.566     |
 | E(IMPR)=3.221      E(VDW )=19.131     E(CDIH)=11.055     E(NOE )=62.740     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.102    grad(E)=1.403      E(BOND)=4.685      E(ANGL)=20.312     |
 | E(IMPR)=3.240      E(VDW )=18.364     E(CDIH)=11.511     E(NOE )=61.991     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.950    grad(E)=1.477      E(BOND)=4.583      E(ANGL)=19.544     |
 | E(IMPR)=3.130      E(VDW )=17.952     E(CDIH)=10.989     E(NOE )=62.753     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.843    grad(E)=1.143      E(BOND)=4.163      E(ANGL)=19.204     |
 | E(IMPR)=2.882      E(VDW )=17.399     E(CDIH)=9.988      E(NOE )=64.207     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.005    grad(E)=1.130      E(BOND)=3.998      E(ANGL)=19.010     |
 | E(IMPR)=2.670      E(VDW )=17.041     E(CDIH)=10.000     E(NOE )=64.286     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.470    grad(E)=0.745      E(BOND)=3.844      E(ANGL)=18.820     |
 | E(IMPR)=2.816      E(VDW )=17.074     E(CDIH)=10.158     E(NOE )=63.758     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.047    grad(E)=0.756      E(BOND)=3.838      E(ANGL)=18.591     |
 | E(IMPR)=2.771      E(VDW )=16.608     E(CDIH)=10.382     E(NOE )=63.857     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.658    grad(E)=0.661      E(BOND)=3.949      E(ANGL)=18.610     |
 | E(IMPR)=2.797      E(VDW )=16.484     E(CDIH)=10.491     E(NOE )=63.326     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.259    grad(E)=0.712      E(BOND)=4.035      E(ANGL)=18.253     |
 | E(IMPR)=2.947      E(VDW )=16.395     E(CDIH)=10.613     E(NOE )=63.016     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.875    grad(E)=0.715      E(BOND)=3.945      E(ANGL)=18.224     |
 | E(IMPR)=3.007      E(VDW )=16.235     E(CDIH)=10.628     E(NOE )=62.836     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.572    grad(E)=0.640      E(BOND)=3.878      E(ANGL)=18.261     |
 | E(IMPR)=2.968      E(VDW )=16.034     E(CDIH)=10.667     E(NOE )=62.763     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.316    grad(E)=0.665      E(BOND)=3.840      E(ANGL)=18.379     |
 | E(IMPR)=2.912      E(VDW )=15.973     E(CDIH)=10.472     E(NOE )=62.740     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.041    grad(E)=0.609      E(BOND)=3.883      E(ANGL)=18.444     |
 | E(IMPR)=2.935      E(VDW )=15.900     E(CDIH)=10.252     E(NOE )=62.627     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.798    grad(E)=0.641      E(BOND)=3.950      E(ANGL)=18.616     |
 | E(IMPR)=2.963      E(VDW )=15.862     E(CDIH)=10.163     E(NOE )=62.244     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.460    grad(E)=0.560      E(BOND)=4.011      E(ANGL)=18.404     |
 | E(IMPR)=2.930      E(VDW )=15.945     E(CDIH)=10.386     E(NOE )=61.785     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.209    grad(E)=0.547      E(BOND)=3.921      E(ANGL)=18.240     |
 | E(IMPR)=2.931      E(VDW )=16.122     E(CDIH)=10.829     E(NOE )=61.165     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.986    grad(E)=0.479      E(BOND)=3.765      E(ANGL)=18.212     |
 | E(IMPR)=2.873      E(VDW )=16.094     E(CDIH)=10.925     E(NOE )=61.118     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.804    grad(E)=0.501      E(BOND)=3.713      E(ANGL)=18.264     |
 | E(IMPR)=2.815      E(VDW )=16.435     E(CDIH)=10.845     E(NOE )=60.732     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.604    grad(E)=0.340      E(BOND)=3.623      E(ANGL)=18.151     |
 | E(IMPR)=2.833      E(VDW )=16.736     E(CDIH)=10.951     E(NOE )=60.310     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.413    grad(E)=0.486      E(BOND)=3.621      E(ANGL)=18.214     |
 | E(IMPR)=2.847      E(VDW )=16.813     E(CDIH)=11.084     E(NOE )=59.833     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.176    grad(E)=0.464      E(BOND)=3.766      E(ANGL)=18.515     |
 | E(IMPR)=2.787      E(VDW )=16.954     E(CDIH)=11.049     E(NOE )=59.105     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.947    grad(E)=0.560      E(BOND)=3.800      E(ANGL)=18.550     |
 | E(IMPR)=2.831      E(VDW )=16.932     E(CDIH)=11.511     E(NOE )=58.323     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.776    grad(E)=0.438      E(BOND)=3.716      E(ANGL)=18.665     |
 | E(IMPR)=2.876      E(VDW )=16.982     E(CDIH)=11.890     E(NOE )=57.648     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.605    grad(E)=0.469      E(BOND)=3.761      E(ANGL)=18.597     |
 | E(IMPR)=2.891      E(VDW )=17.099     E(CDIH)=11.874     E(NOE )=57.383     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.426    grad(E)=0.382      E(BOND)=3.769      E(ANGL)=18.516     |
 | E(IMPR)=2.970      E(VDW )=17.235     E(CDIH)=12.068     E(NOE )=56.867     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.213    grad(E)=0.453      E(BOND)=3.782      E(ANGL)=18.433     |
 | E(IMPR)=3.043      E(VDW )=17.328     E(CDIH)=12.202     E(NOE )=56.425     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.036    grad(E)=0.484      E(BOND)=3.742      E(ANGL)=18.292     |
 | E(IMPR)=2.965      E(VDW )=17.411     E(CDIH)=12.052     E(NOE )=56.574     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.865    grad(E)=0.506      E(BOND)=3.609      E(ANGL)=18.460     |
 | E(IMPR)=2.900      E(VDW )=17.283     E(CDIH)=11.917     E(NOE )=56.696     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.648    grad(E)=0.535      E(BOND)=3.735      E(ANGL)=18.586     |
 | E(IMPR)=2.924      E(VDW )=16.987     E(CDIH)=11.891     E(NOE )=56.525     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.452    grad(E)=0.540      E(BOND)=3.765      E(ANGL)=18.604     |
 | E(IMPR)=2.980      E(VDW )=16.769     E(CDIH)=11.924     E(NOE )=56.409     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.236    grad(E)=0.369      E(BOND)=3.639      E(ANGL)=18.493     |
 | E(IMPR)=3.019      E(VDW )=16.725     E(CDIH)=11.987     E(NOE )=56.373     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.112    grad(E)=0.374      E(BOND)=3.641      E(ANGL)=18.394     |
 | E(IMPR)=2.967      E(VDW )=16.638     E(CDIH)=12.015     E(NOE )=56.457     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.978    grad(E)=0.285      E(BOND)=3.562      E(ANGL)=18.429     |
 | E(IMPR)=2.959      E(VDW )=16.587     E(CDIH)=12.066     E(NOE )=56.375     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.858    grad(E)=0.366      E(BOND)=3.596      E(ANGL)=18.379     |
 | E(IMPR)=3.007      E(VDW )=16.579     E(CDIH)=12.025     E(NOE )=56.272     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.737    grad(E)=0.286      E(BOND)=3.572      E(ANGL)=18.335     |
 | E(IMPR)=3.103      E(VDW )=16.501     E(CDIH)=12.060     E(NOE )=56.166     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.653    grad(E)=0.331      E(BOND)=3.517      E(ANGL)=18.248     |
 | E(IMPR)=3.140      E(VDW )=16.514     E(CDIH)=12.174     E(NOE )=56.058     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.540    grad(E)=0.342      E(BOND)=3.522      E(ANGL)=18.187     |
 | E(IMPR)=3.182      E(VDW )=16.508     E(CDIH)=12.273     E(NOE )=55.868     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.048 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.048  E(NOE)=  39.916

 NOEPRI: RMS diff. =   0.082,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.082,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.817848E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.611  Energy=    0.013 C=    1.000 Equil=  -70.065 Delta=   -6.454
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.061  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.701
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.897
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.89725     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.359855E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.491
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.490656     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.382
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.382225     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_15.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_15.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  31989657.0    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.11121      0.01513      0.03512
         ang. mom. [amu A/ps]  : -14065.02606  40129.92971  95223.57261
         kin. ener. [Kcal/mol] :      0.44457
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1579.438        E(kin)=799.910       temperature=997.603    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2017.895        E(kin)=806.256       temperature=1005.518   |
 | Etotal =1211.639   grad(E)=60.632     E(BOND)=211.947    E(ANGL)=449.294    |
 | E(IMPR)=82.928     E(VDW )=11.530     E(CDIH)=166.345    E(NOE )=289.596    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1883.137        E(kin)=825.176       temperature=1029.114   |
 | Etotal =1057.960   grad(E)=56.440     E(BOND)=214.871    E(ANGL)=343.910    |
 | E(IMPR)=73.715     E(VDW )=13.935     E(CDIH)=120.141    E(NOE )=291.387    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1816.891        E(kin)=849.981       temperature=1060.049   |
 | Etotal =966.911    grad(E)=53.473     E(BOND)=184.551    E(ANGL)=354.696    |
 | E(IMPR)=91.731     E(VDW )=15.677     E(CDIH)=115.379    E(NOE )=204.877    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1743.527        E(kin)=808.558       temperature=1008.389   |
 | Etotal =934.969    grad(E)=58.062     E(BOND)=200.950    E(ANGL)=364.455    |
 | E(IMPR)=103.187    E(VDW )=16.671     E(CDIH)=78.490     E(NOE )=171.217    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1721.854        E(kin)=788.226       temperature=983.032    |
 | Etotal =933.628    grad(E)=52.252     E(BOND)=182.902    E(ANGL)=372.862    |
 | E(IMPR)=82.652     E(VDW )=14.816     E(CDIH)=92.712     E(NOE )=187.684    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1746.609        E(kin)=828.363       temperature=1033.089   |
 | Etotal =918.245    grad(E)=54.599     E(BOND)=206.426    E(ANGL)=339.140    |
 | E(IMPR)=107.668    E(VDW )=15.615     E(CDIH)=95.158     E(NOE )=154.238    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1728.261        E(kin)=785.352       temperature=979.448    |
 | Etotal =942.908    grad(E)=56.450     E(BOND)=203.845    E(ANGL)=417.491    |
 | E(IMPR)=90.290     E(VDW )=17.133     E(CDIH)=93.549     E(NOE )=120.600    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1713.557        E(kin)=813.497       temperature=1014.549   |
 | Etotal =900.060    grad(E)=57.173     E(BOND)=221.168    E(ANGL)=360.258    |
 | E(IMPR)=73.455     E(VDW )=17.444     E(CDIH)=100.967    E(NOE )=126.767    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1710.789        E(kin)=836.652       temperature=1043.426   |
 | Etotal =874.137    grad(E)=50.022     E(BOND)=180.702    E(ANGL)=385.015    |
 | E(IMPR)=90.586     E(VDW )=18.174     E(CDIH)=68.469     E(NOE )=131.192    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1719.895        E(kin)=753.677       temperature=939.944    |
 | Etotal =966.218    grad(E)=56.800     E(BOND)=207.203    E(ANGL)=408.960    |
 | E(IMPR)=97.345     E(VDW )=16.261     E(CDIH)=91.181     E(NOE )=145.267    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1639.491        E(kin)=850.605       temperature=1060.827   |
 | Etotal =788.887    grad(E)=53.268     E(BOND)=203.640    E(ANGL)=331.204    |
 | E(IMPR)=60.724     E(VDW )=15.956     E(CDIH)=56.059     E(NOE )=121.304    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1647.178        E(kin)=776.245       temperature=968.090    |
 | Etotal =870.933    grad(E)=55.438     E(BOND)=207.379    E(ANGL)=368.608    |
 | E(IMPR)=76.403     E(VDW )=15.763     E(CDIH)=71.048     E(NOE )=131.732    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1645.976        E(kin)=813.986       temperature=1015.158   |
 | Etotal =831.990    grad(E)=56.166     E(BOND)=178.020    E(ANGL)=382.986    |
 | E(IMPR)=71.169     E(VDW )=15.924     E(CDIH)=95.101     E(NOE )=88.791     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1594.870        E(kin)=829.630       temperature=1034.669   |
 | Etotal =765.239    grad(E)=52.413     E(BOND)=194.183    E(ANGL)=336.738    |
 | E(IMPR)=85.022     E(VDW )=16.879     E(CDIH)=83.107     E(NOE )=49.310     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1578.386        E(kin)=859.463       temperature=1071.875   |
 | Etotal =718.923    grad(E)=52.894     E(BOND)=178.600    E(ANGL)=325.529    |
 | E(IMPR)=69.891     E(VDW )=16.419     E(CDIH)=72.423     E(NOE )=56.060     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1566.560        E(kin)=815.395       temperature=1016.916   |
 | Etotal =751.165    grad(E)=54.073     E(BOND)=185.218    E(ANGL)=360.527    |
 | E(IMPR)=80.204     E(VDW )=17.605     E(CDIH)=44.887     E(NOE )=62.724     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1499.631        E(kin)=773.420       temperature=964.567    |
 | Etotal =726.211    grad(E)=52.148     E(BOND)=173.589    E(ANGL)=351.083    |
 | E(IMPR)=93.392     E(VDW )=18.534     E(CDIH)=35.381     E(NOE )=54.232     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1557.516        E(kin)=770.228       temperature=960.586    |
 | Etotal =787.288    grad(E)=53.904     E(BOND)=202.095    E(ANGL)=385.882    |
 | E(IMPR)=89.239     E(VDW )=18.198     E(CDIH)=38.303     E(NOE )=53.572     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1602.116        E(kin)=768.996       temperature=959.050    |
 | Etotal =833.120    grad(E)=53.360     E(BOND)=200.928    E(ANGL)=419.497    |
 | E(IMPR)=95.505     E(VDW )=19.288     E(CDIH)=45.277     E(NOE )=52.624     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1545.067        E(kin)=831.314       temperature=1036.769   |
 | Etotal =713.753    grad(E)=52.749     E(BOND)=193.159    E(ANGL)=341.214    |
 | E(IMPR)=90.364     E(VDW )=21.046     E(CDIH)=41.558     E(NOE )=26.411     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1571.789        E(kin)=756.646       temperature=943.646    |
 | Etotal =815.144    grad(E)=53.874     E(BOND)=210.947    E(ANGL)=413.112    |
 | E(IMPR)=78.939     E(VDW )=25.245     E(CDIH)=54.039     E(NOE )=32.862     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1606.325        E(kin)=776.029       temperature=967.820    |
 | Etotal =830.296    grad(E)=53.827     E(BOND)=217.114    E(ANGL)=412.145    |
 | E(IMPR)=79.719     E(VDW )=25.571     E(CDIH)=70.225     E(NOE )=25.523     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1635.273        E(kin)=754.879       temperature=941.444    |
 | Etotal =880.393    grad(E)=54.154     E(BOND)=217.924    E(ANGL)=434.500    |
 | E(IMPR)=96.917     E(VDW )=25.036     E(CDIH)=58.205     E(NOE )=47.812     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1612.870        E(kin)=773.095       temperature=964.162    |
 | Etotal =839.775    grad(E)=56.490     E(BOND)=220.473    E(ANGL)=408.639    |
 | E(IMPR)=85.565     E(VDW )=25.178     E(CDIH)=52.303     E(NOE )=47.618     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1561.769        E(kin)=841.519       temperature=1049.496   |
 | Etotal =720.251    grad(E)=51.781     E(BOND)=158.935    E(ANGL)=394.800    |
 | E(IMPR)=70.115     E(VDW )=24.088     E(CDIH)=48.916     E(NOE )=23.396     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1584.565        E(kin)=806.071       temperature=1005.287   |
 | Etotal =778.494    grad(E)=53.451     E(BOND)=182.508    E(ANGL)=381.130    |
 | E(IMPR)=120.681    E(VDW )=24.201     E(CDIH)=56.425     E(NOE )=13.550     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1565.834        E(kin)=797.217       temperature=994.245    |
 | Etotal =768.617    grad(E)=52.899     E(BOND)=174.901    E(ANGL)=384.160    |
 | E(IMPR)=118.316    E(VDW )=21.337     E(CDIH)=55.443     E(NOE )=14.460     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1611.046        E(kin)=815.507       temperature=1017.055   |
 | Etotal =795.539    grad(E)=55.327     E(BOND)=215.976    E(ANGL)=377.025    |
 | E(IMPR)=76.812     E(VDW )=21.932     E(CDIH)=70.489     E(NOE )=33.305     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1550.986        E(kin)=754.403       temperature=940.849    |
 | Etotal =796.583    grad(E)=56.736     E(BOND)=227.515    E(ANGL)=378.430    |
 | E(IMPR)=90.091     E(VDW )=22.952     E(CDIH)=55.589     E(NOE )=22.007     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1556.305        E(kin)=795.323       temperature=991.883    |
 | Etotal =760.982    grad(E)=54.970     E(BOND)=191.503    E(ANGL)=373.473    |
 | E(IMPR)=76.131     E(VDW )=23.681     E(CDIH)=61.096     E(NOE )=35.098     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1581.160        E(kin)=835.390       temperature=1041.852   |
 | Etotal =745.770    grad(E)=53.029     E(BOND)=190.329    E(ANGL)=353.570    |
 | E(IMPR)=98.818     E(VDW )=25.991     E(CDIH)=50.046     E(NOE )=27.016     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1547.607        E(kin)=812.474       temperature=1013.272   |
 | Etotal =735.133    grad(E)=56.205     E(BOND)=192.689    E(ANGL)=348.916    |
 | E(IMPR)=95.117     E(VDW )=24.940     E(CDIH)=46.887     E(NOE )=26.585     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1535.717        E(kin)=798.543       temperature=995.899    |
 | Etotal =737.174    grad(E)=55.996     E(BOND)=195.119    E(ANGL)=368.601    |
 | E(IMPR)=84.238     E(VDW )=23.902     E(CDIH)=35.122     E(NOE )=30.192     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1572.312        E(kin)=796.359       temperature=993.174    |
 | Etotal =775.953    grad(E)=59.417     E(BOND)=220.548    E(ANGL)=357.208    |
 | E(IMPR)=80.843     E(VDW )=25.586     E(CDIH)=49.511     E(NOE )=42.258     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1589.174        E(kin)=823.968       temperature=1027.608   |
 | Etotal =765.206    grad(E)=56.461     E(BOND)=237.170    E(ANGL)=337.886    |
 | E(IMPR)=88.468     E(VDW )=26.148     E(CDIH)=46.193     E(NOE )=29.341     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1567.113        E(kin)=800.823       temperature=998.742    |
 | Etotal =766.290    grad(E)=54.234     E(BOND)=200.815    E(ANGL)=385.282    |
 | E(IMPR)=76.270     E(VDW )=26.916     E(CDIH)=44.702     E(NOE )=32.305     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1571.157        E(kin)=781.196       temperature=974.264    |
 | Etotal =789.961    grad(E)=59.153     E(BOND)=266.289    E(ANGL)=349.456    |
 | E(IMPR)=76.433     E(VDW )=26.757     E(CDIH)=49.552     E(NOE )=21.475     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1584.829        E(kin)=816.968       temperature=1018.877   |
 | Etotal =767.861    grad(E)=54.958     E(BOND)=210.255    E(ANGL)=384.640    |
 | E(IMPR)=84.440     E(VDW )=27.404     E(CDIH)=45.704     E(NOE )=15.417     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1572.516        E(kin)=854.140       temperature=1065.237   |
 | Etotal =718.376    grad(E)=56.385     E(BOND)=211.514    E(ANGL)=333.014    |
 | E(IMPR)=84.750     E(VDW )=28.581     E(CDIH)=37.430     E(NOE )=23.087     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1569.593        E(kin)=784.892       temperature=978.874    |
 | Etotal =784.700    grad(E)=55.988     E(BOND)=223.107    E(ANGL)=392.785    |
 | E(IMPR)=83.655     E(VDW )=29.270     E(CDIH)=38.546     E(NOE )=17.337     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1588.304        E(kin)=771.145       temperature=961.730    |
 | Etotal =817.159    grad(E)=59.653     E(BOND)=233.600    E(ANGL)=393.951    |
 | E(IMPR)=89.579     E(VDW )=30.003     E(CDIH)=46.766     E(NOE )=23.259     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1546.725        E(kin)=833.559       temperature=1039.569   |
 | Etotal =713.166    grad(E)=53.943     E(BOND)=212.078    E(ANGL)=331.440    |
 | E(IMPR)=80.564     E(VDW )=31.208     E(CDIH)=35.344     E(NOE )=22.531     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1562.551        E(kin)=801.385       temperature=999.443    |
 | Etotal =761.166    grad(E)=59.837     E(BOND)=223.655    E(ANGL)=363.802    |
 | E(IMPR)=94.070     E(VDW )=27.449     E(CDIH)=35.532     E(NOE )=16.658     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1524.314        E(kin)=820.442       temperature=1023.209   |
 | Etotal =703.872    grad(E)=55.991     E(BOND)=197.795    E(ANGL)=339.689    |
 | E(IMPR)=74.106     E(VDW )=24.829     E(CDIH)=36.083     E(NOE )=31.371     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1548.888        E(kin)=825.500       temperature=1029.518   |
 | Etotal =723.388    grad(E)=56.839     E(BOND)=216.930    E(ANGL)=363.443    |
 | E(IMPR)=77.505     E(VDW )=23.050     E(CDIH)=22.531     E(NOE )=19.930     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1553.772        E(kin)=800.403       temperature=998.219    |
 | Etotal =753.369    grad(E)=56.583     E(BOND)=203.125    E(ANGL)=394.011    |
 | E(IMPR)=74.365     E(VDW )=19.563     E(CDIH)=37.872     E(NOE )=24.434     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1586.498        E(kin)=768.555       temperature=958.499    |
 | Etotal =817.944    grad(E)=61.343     E(BOND)=246.092    E(ANGL)=363.144    |
 | E(IMPR)=103.574    E(VDW )=21.292     E(CDIH)=57.469     E(NOE )=26.372     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1595.489        E(kin)=777.863       temperature=970.108    |
 | Etotal =817.626    grad(E)=61.874     E(BOND)=223.421    E(ANGL)=368.131    |
 | E(IMPR)=111.797    E(VDW )=22.055     E(CDIH)=63.198     E(NOE )=29.023     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1576.879        E(kin)=804.772       temperature=1003.667   |
 | Etotal =772.108    grad(E)=60.423     E(BOND)=212.281    E(ANGL)=381.562    |
 | E(IMPR)=80.206     E(VDW )=21.592     E(CDIH)=40.809     E(NOE )=35.656     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1534.432        E(kin)=773.079       temperature=964.142    |
 | Etotal =761.352    grad(E)=61.044     E(BOND)=228.500    E(ANGL)=368.137    |
 | E(IMPR)=68.088     E(VDW )=22.327     E(CDIH)=30.202     E(NOE )=44.097     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1581.772        E(kin)=775.425       temperature=967.068    |
 | Etotal =806.347    grad(E)=61.114     E(BOND)=252.429    E(ANGL)=357.852    |
 | E(IMPR)=82.981     E(VDW )=23.646     E(CDIH)=39.287     E(NOE )=50.151     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1603.768        E(kin)=769.621       temperature=959.829    |
 | Etotal =834.147    grad(E)=62.769     E(BOND)=237.696    E(ANGL)=417.765    |
 | E(IMPR)=77.922     E(VDW )=20.205     E(CDIH)=38.645     E(NOE )=41.913     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1571.578        E(kin)=811.198       temperature=1011.681   |
 | Etotal =760.380    grad(E)=58.643     E(BOND)=222.875    E(ANGL)=360.336    |
 | E(IMPR)=101.618    E(VDW )=20.262     E(CDIH)=33.692     E(NOE )=21.598     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1564.031        E(kin)=840.073       temperature=1047.693   |
 | Etotal =723.958    grad(E)=61.369     E(BOND)=241.476    E(ANGL)=321.091    |
 | E(IMPR)=98.184     E(VDW )=21.179     E(CDIH)=33.201     E(NOE )=8.827      |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1563.206        E(kin)=783.117       temperature=976.660    |
 | Etotal =780.089    grad(E)=63.820     E(BOND)=247.343    E(ANGL)=367.109    |
 | E(IMPR)=88.907     E(VDW )=23.660     E(CDIH)=35.312     E(NOE )=17.757     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1577.718        E(kin)=786.250       temperature=980.568    |
 | Etotal =791.468    grad(E)=63.585     E(BOND)=227.144    E(ANGL)=391.339    |
 | E(IMPR)=92.937     E(VDW )=24.800     E(CDIH)=37.817     E(NOE )=17.431     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1568.232        E(kin)=801.770       temperature=999.924    |
 | Etotal =766.461    grad(E)=60.571     E(BOND)=230.341    E(ANGL)=356.772    |
 | E(IMPR)=93.446     E(VDW )=25.355     E(CDIH)=33.049     E(NOE )=27.498     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1592.940        E(kin)=800.121       temperature=997.867    |
 | Etotal =792.819    grad(E)=63.483     E(BOND)=234.594    E(ANGL)=377.350    |
 | E(IMPR)=93.591     E(VDW )=25.611     E(CDIH)=30.288     E(NOE )=31.385     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1598.069        E(kin)=821.679       temperature=1024.753   |
 | Etotal =776.389    grad(E)=59.850     E(BOND)=212.410    E(ANGL)=381.636    |
 | E(IMPR)=98.168     E(VDW )=28.427     E(CDIH)=27.992     E(NOE )=27.757     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1579.207        E(kin)=774.027       temperature=965.324    |
 | Etotal =805.179    grad(E)=62.090     E(BOND)=243.934    E(ANGL)=366.104    |
 | E(IMPR)=107.125    E(VDW )=31.432     E(CDIH)=29.249     E(NOE )=27.335     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1611.285        E(kin)=786.925       temperature=981.410    |
 | Etotal =824.360    grad(E)=61.231     E(BOND)=234.909    E(ANGL)=397.712    |
 | E(IMPR)=99.033     E(VDW )=27.799     E(CDIH)=26.578     E(NOE )=38.330     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1613.805        E(kin)=768.599       temperature=958.555    |
 | Etotal =845.206    grad(E)=64.768     E(BOND)=278.043    E(ANGL)=404.236    |
 | E(IMPR)=84.436     E(VDW )=25.442     E(CDIH)=30.033     E(NOE )=23.016     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1572.539        E(kin)=783.848       temperature=977.572    |
 | Etotal =788.691    grad(E)=62.984     E(BOND)=249.870    E(ANGL)=373.122    |
 | E(IMPR)=86.482     E(VDW )=22.778     E(CDIH)=45.522     E(NOE )=10.917     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1601.248        E(kin)=827.957       temperature=1032.582   |
 | Etotal =773.291    grad(E)=57.335     E(BOND)=215.801    E(ANGL)=358.199    |
 | E(IMPR)=105.859    E(VDW )=22.419     E(CDIH)=57.732     E(NOE )=13.282     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1593.563        E(kin)=820.785       temperature=1023.638   |
 | Etotal =772.777    grad(E)=61.633     E(BOND)=257.455    E(ANGL)=360.767    |
 | E(IMPR)=68.906     E(VDW )=24.933     E(CDIH)=42.995     E(NOE )=17.721     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1561.412        E(kin)=799.822       temperature=997.494    |
 | Etotal =761.590    grad(E)=59.429     E(BOND)=224.835    E(ANGL)=371.783    |
 | E(IMPR)=102.301    E(VDW )=26.495     E(CDIH)=17.030     E(NOE )=19.144     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1554.629        E(kin)=828.429       temperature=1033.171   |
 | Etotal =726.200    grad(E)=59.793     E(BOND)=226.138    E(ANGL)=348.968    |
 | E(IMPR)=82.985     E(VDW )=25.843     E(CDIH)=27.010     E(NOE )=15.257     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1555.612        E(kin)=788.301       temperature=983.126    |
 | Etotal =767.311    grad(E)=62.834     E(BOND)=251.183    E(ANGL)=346.753    |
 | E(IMPR)=92.757     E(VDW )=25.644     E(CDIH)=33.925     E(NOE )=17.049     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1569.838        E(kin)=834.798       temperature=1041.114   |
 | Etotal =735.039    grad(E)=61.263     E(BOND)=243.149    E(ANGL)=342.366    |
 | E(IMPR)=64.429     E(VDW )=24.499     E(CDIH)=32.808     E(NOE )=27.790     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1562.745        E(kin)=782.859       temperature=976.339    |
 | Etotal =779.885    grad(E)=61.158     E(BOND)=253.646    E(ANGL)=351.299    |
 | E(IMPR)=97.271     E(VDW )=26.829     E(CDIH)=32.295     E(NOE )=18.546     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1610.695        E(kin)=820.698       temperature=1023.529   |
 | Etotal =789.997    grad(E)=61.909     E(BOND)=242.799    E(ANGL)=356.857    |
 | E(IMPR)=86.046     E(VDW )=30.757     E(CDIH)=26.447     E(NOE )=47.091     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1628.115        E(kin)=764.291       temperature=953.181    |
 | Etotal =863.824    grad(E)=66.223     E(BOND)=274.202    E(ANGL)=385.403    |
 | E(IMPR)=86.622     E(VDW )=34.812     E(CDIH)=26.370     E(NOE )=56.414     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1623.317        E(kin)=790.669       temperature=986.079    |
 | Etotal =832.648    grad(E)=62.071     E(BOND)=234.799    E(ANGL)=421.223    |
 | E(IMPR)=82.528     E(VDW )=35.683     E(CDIH)=29.476     E(NOE )=28.939     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1605.744        E(kin)=790.944       temperature=986.422    |
 | Etotal =814.801    grad(E)=62.969     E(BOND)=261.031    E(ANGL)=374.984    |
 | E(IMPR)=91.498     E(VDW )=35.853     E(CDIH)=34.914     E(NOE )=16.521     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1633.087        E(kin)=726.485       temperature=906.032    |
 | Etotal =906.602    grad(E)=67.166     E(BOND)=276.912    E(ANGL)=445.633    |
 | E(IMPR)=87.261     E(VDW )=37.853     E(CDIH)=40.973     E(NOE )=17.970     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1625.608        E(kin)=855.178       temperature=1066.530   |
 | Etotal =770.431    grad(E)=60.527     E(BOND)=245.764    E(ANGL)=358.168    |
 | E(IMPR)=79.506     E(VDW )=40.884     E(CDIH)=29.427     E(NOE )=16.683     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1639.835        E(kin)=806.628       temperature=1005.981   |
 | Etotal =833.207    grad(E)=65.876     E(BOND)=282.114    E(ANGL)=364.985    |
 | E(IMPR)=78.616     E(VDW )=36.827     E(CDIH)=48.238     E(NOE )=22.426     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1618.225        E(kin)=789.309       temperature=984.383    |
 | Etotal =828.916    grad(E)=62.907     E(BOND)=277.090    E(ANGL)=373.555    |
 | E(IMPR)=81.358     E(VDW )=33.651     E(CDIH)=42.441     E(NOE )=20.821     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1598.975        E(kin)=766.784       temperature=956.290    |
 | Etotal =832.191    grad(E)=66.803     E(BOND)=275.642    E(ANGL)=349.636    |
 | E(IMPR)=97.767     E(VDW )=31.591     E(CDIH)=40.975     E(NOE )=36.580     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1591.114        E(kin)=782.464       temperature=975.846    |
 | Etotal =808.650    grad(E)=62.975     E(BOND)=261.871    E(ANGL)=363.623    |
 | E(IMPR)=105.475    E(VDW )=28.895     E(CDIH)=26.868     E(NOE )=21.917     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1610.297        E(kin)=762.725       temperature=951.229    |
 | Etotal =847.571    grad(E)=66.087     E(BOND)=297.165    E(ANGL)=359.205    |
 | E(IMPR)=110.489    E(VDW )=23.034     E(CDIH)=33.834     E(NOE )=23.845     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1567.963        E(kin)=829.651       temperature=1034.695   |
 | Etotal =738.312    grad(E)=59.577     E(BOND)=248.450    E(ANGL)=340.072    |
 | E(IMPR)=71.797     E(VDW )=18.541     E(CDIH)=38.347     E(NOE )=21.106     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1600.996        E(kin)=778.593       temperature=971.018    |
 | Etotal =822.403    grad(E)=67.115     E(BOND)=266.879    E(ANGL)=401.122    |
 | E(IMPR)=74.452     E(VDW )=16.785     E(CDIH)=42.359     E(NOE )=20.806     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1566.940        E(kin)=807.609       temperature=1007.206   |
 | Etotal =759.330    grad(E)=63.469     E(BOND)=270.788    E(ANGL)=346.064    |
 | E(IMPR)=79.822     E(VDW )=16.706     E(CDIH)=24.543     E(NOE )=21.407     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1565.856        E(kin)=800.614       temperature=998.482    |
 | Etotal =765.242    grad(E)=63.585     E(BOND)=259.757    E(ANGL)=343.579    |
 | E(IMPR)=83.475     E(VDW )=18.889     E(CDIH)=34.122     E(NOE )=25.420     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1603.275        E(kin)=805.788       temperature=1004.934   |
 | Etotal =797.487    grad(E)=61.827     E(BOND)=249.163    E(ANGL)=367.144    |
 | E(IMPR)=106.064    E(VDW )=21.550     E(CDIH)=36.565     E(NOE )=17.001     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1633.355        E(kin)=822.800       temperature=1026.151   |
 | Etotal =810.555    grad(E)=63.799     E(BOND)=291.546    E(ANGL)=342.359    |
 | E(IMPR)=99.293     E(VDW )=23.944     E(CDIH)=27.645     E(NOE )=25.769     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1617.983        E(kin)=860.213       temperature=1072.810   |
 | Etotal =757.770    grad(E)=62.396     E(BOND)=242.527    E(ANGL)=358.906    |
 | E(IMPR)=71.451     E(VDW )=26.936     E(CDIH)=33.566     E(NOE )=24.384     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1628.073        E(kin)=809.358       temperature=1009.386   |
 | Etotal =818.716    grad(E)=65.796     E(BOND)=251.654    E(ANGL)=371.264    |
 | E(IMPR)=116.555    E(VDW )=29.648     E(CDIH)=33.900     E(NOE )=15.696     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1613.149        E(kin)=828.329       temperature=1033.047   |
 | Etotal =784.820    grad(E)=64.074     E(BOND)=249.408    E(ANGL)=376.844    |
 | E(IMPR)=67.958     E(VDW )=28.329     E(CDIH)=44.472     E(NOE )=17.810     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1608.682        E(kin)=811.202       temperature=1011.687   |
 | Etotal =797.479    grad(E)=62.222     E(BOND)=260.912    E(ANGL)=346.289    |
 | E(IMPR)=95.177     E(VDW )=26.008     E(CDIH)=40.375     E(NOE )=28.719     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1592.016        E(kin)=787.818       temperature=982.523    |
 | Etotal =804.198    grad(E)=64.256     E(BOND)=247.809    E(ANGL)=375.386    |
 | E(IMPR)=85.585     E(VDW )=24.240     E(CDIH)=37.429     E(NOE )=33.749     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1577.378        E(kin)=788.817       temperature=983.769    |
 | Etotal =788.561    grad(E)=63.438     E(BOND)=269.924    E(ANGL)=363.571    |
 | E(IMPR)=77.178     E(VDW )=21.834     E(CDIH)=40.994     E(NOE )=15.060     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1575.469        E(kin)=760.677       temperature=948.674    |
 | Etotal =814.792    grad(E)=67.952     E(BOND)=289.818    E(ANGL)=374.667    |
 | E(IMPR)=81.132     E(VDW )=21.883     E(CDIH)=36.636     E(NOE )=10.656     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1571.741        E(kin)=797.036       temperature=994.020    |
 | Etotal =774.705    grad(E)=65.484     E(BOND)=267.174    E(ANGL)=362.018    |
 | E(IMPR)=76.144     E(VDW )=24.748     E(CDIH)=36.937     E(NOE )=7.684      |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1581.698        E(kin)=834.327       temperature=1040.527   |
 | Etotal =747.371    grad(E)=64.838     E(BOND)=249.981    E(ANGL)=364.537    |
 | E(IMPR)=61.622     E(VDW )=24.716     E(CDIH)=29.210     E(NOE )=17.306     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1556.490        E(kin)=796.858       temperature=993.797    |
 | Etotal =759.632    grad(E)=64.733     E(BOND)=224.849    E(ANGL)=392.276    |
 | E(IMPR)=75.366     E(VDW )=23.113     E(CDIH)=19.591     E(NOE )=24.438     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1564.516        E(kin)=781.612       temperature=974.783    |
 | Etotal =782.904    grad(E)=64.016     E(BOND)=279.195    E(ANGL)=385.376    |
 | E(IMPR)=63.908     E(VDW )=22.406     E(CDIH)=18.383     E(NOE )=13.635     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1562.887        E(kin)=796.009       temperature=992.738    |
 | Etotal =766.878    grad(E)=65.587     E(BOND)=262.583    E(ANGL)=354.350    |
 | E(IMPR)=89.837     E(VDW )=23.356     E(CDIH)=23.879     E(NOE )=12.873     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1559.045        E(kin)=824.206       temperature=1027.904   |
 | Etotal =734.840    grad(E)=63.347     E(BOND)=249.823    E(ANGL)=372.741    |
 | E(IMPR)=54.958     E(VDW )=24.745     E(CDIH)=21.482     E(NOE )=11.092     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1596.436        E(kin)=835.966       temperature=1042.570   |
 | Etotal =760.471    grad(E)=65.346     E(BOND)=283.305    E(ANGL)=335.129    |
 | E(IMPR)=68.975     E(VDW )=27.585     E(CDIH)=17.874     E(NOE )=27.602     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1593.416        E(kin)=782.829       temperature=976.301    |
 | Etotal =810.587    grad(E)=66.609     E(BOND)=272.228    E(ANGL)=390.939    |
 | E(IMPR)=74.140     E(VDW )=29.179     E(CDIH)=13.431     E(NOE )=30.669     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1625.209        E(kin)=748.158       temperature=933.061    |
 | Etotal =877.052    grad(E)=67.611     E(BOND)=278.818    E(ANGL)=440.458    |
 | E(IMPR)=95.147     E(VDW )=30.330     E(CDIH)=14.760     E(NOE )=17.538     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1594.164        E(kin)=806.648       temperature=1006.006   |
 | Etotal =787.517    grad(E)=65.432     E(BOND)=270.394    E(ANGL)=363.046    |
 | E(IMPR)=81.248     E(VDW )=28.175     E(CDIH)=21.353     E(NOE )=23.301     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1558.319        E(kin)=780.254       temperature=973.089    |
 | Etotal =778.065    grad(E)=64.668     E(BOND)=297.943    E(ANGL)=341.539    |
 | E(IMPR)=81.761     E(VDW )=23.728     E(CDIH)=15.996     E(NOE )=17.098     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1541.037        E(kin)=825.190       temperature=1029.131   |
 | Etotal =715.847    grad(E)=64.796     E(BOND)=246.692    E(ANGL)=352.221    |
 | E(IMPR)=67.978     E(VDW )=22.316     E(CDIH)=14.327     E(NOE )=12.313     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1511.965        E(kin)=762.809       temperature=951.334    |
 | Etotal =749.156    grad(E)=64.928     E(BOND)=272.728    E(ANGL)=344.587    |
 | E(IMPR)=84.394     E(VDW )=18.832     E(CDIH)=13.339     E(NOE )=15.276     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1550.080        E(kin)=823.824       temperature=1027.427   |
 | Etotal =726.257    grad(E)=63.732     E(BOND)=259.856    E(ANGL)=322.924    |
 | E(IMPR)=81.071     E(VDW )=20.247     E(CDIH)=19.108     E(NOE )=23.052     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1560.719        E(kin)=764.396       temperature=953.313    |
 | Etotal =796.323    grad(E)=66.231     E(BOND)=261.490    E(ANGL)=398.455    |
 | E(IMPR)=70.885     E(VDW )=20.717     E(CDIH)=23.707     E(NOE )=21.068     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1585.120        E(kin)=819.004       temperature=1021.417   |
 | Etotal =766.116    grad(E)=65.043     E(BOND)=272.109    E(ANGL)=350.282    |
 | E(IMPR)=75.158     E(VDW )=17.827     E(CDIH)=23.517     E(NOE )=27.223     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1559.571        E(kin)=781.390       temperature=974.506    |
 | Etotal =778.181    grad(E)=66.541     E(BOND)=259.470    E(ANGL)=398.743    |
 | E(IMPR)=62.240     E(VDW )=16.492     E(CDIH)=25.641     E(NOE )=15.596     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1589.070        E(kin)=816.353       temperature=1018.110   |
 | Etotal =772.717    grad(E)=69.075     E(BOND)=252.650    E(ANGL)=373.648    |
 | E(IMPR)=93.978     E(VDW )=15.522     E(CDIH)=27.501     E(NOE )=9.418      |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1587.031        E(kin)=758.053       temperature=945.402    |
 | Etotal =828.978    grad(E)=70.474     E(BOND)=286.248    E(ANGL)=399.446    |
 | E(IMPR)=79.509     E(VDW )=15.010     E(CDIH)=25.911     E(NOE )=22.853     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1584.784        E(kin)=781.011       temperature=974.034    |
 | Etotal =803.773    grad(E)=65.281     E(BOND)=253.661    E(ANGL)=398.028    |
 | E(IMPR)=86.107     E(VDW )=16.441     E(CDIH)=26.489     E(NOE )=23.048     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1596.468        E(kin)=804.877       temperature=1003.798   |
 | Etotal =791.591    grad(E)=65.996     E(BOND)=260.586    E(ANGL)=363.693    |
 | E(IMPR)=92.023     E(VDW )=17.392     E(CDIH)=36.712     E(NOE )=21.185     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1612.692        E(kin)=816.157       temperature=1017.866   |
 | Etotal =796.535    grad(E)=69.116     E(BOND)=272.459    E(ANGL)=362.050    |
 | E(IMPR)=81.387     E(VDW )=21.203     E(CDIH)=29.739     E(NOE )=29.696     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1618.305        E(kin)=849.066       temperature=1058.908   |
 | Etotal =769.240    grad(E)=66.324     E(BOND)=232.736    E(ANGL)=381.638    |
 | E(IMPR)=78.308     E(VDW )=23.355     E(CDIH)=36.398     E(NOE )=16.805     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1593.011        E(kin)=776.241       temperature=968.084    |
 | Etotal =816.770    grad(E)=67.862     E(BOND)=291.311    E(ANGL)=376.686    |
 | E(IMPR)=74.424     E(VDW )=21.680     E(CDIH)=30.484     E(NOE )=22.186     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1569.371        E(kin)=804.431       temperature=1003.242   |
 | Etotal =764.940    grad(E)=67.237     E(BOND)=286.524    E(ANGL)=345.926    |
 | E(IMPR)=70.884     E(VDW )=21.265     E(CDIH)=22.077     E(NOE )=18.264     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1589.407        E(kin)=800.288       temperature=998.075    |
 | Etotal =789.119    grad(E)=69.638     E(BOND)=290.755    E(ANGL)=367.975    |
 | E(IMPR)=71.766     E(VDW )=20.846     E(CDIH)=21.049     E(NOE )=16.729     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1610.790        E(kin)=796.471       temperature=993.315    |
 | Etotal =814.319    grad(E)=68.630     E(BOND)=307.805    E(ANGL)=347.868    |
 | E(IMPR)=89.469     E(VDW )=20.278     E(CDIH)=22.271     E(NOE )=26.628     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1588.985        E(kin)=774.026       temperature=965.323    |
 | Etotal =814.958    grad(E)=68.366     E(BOND)=307.192    E(ANGL)=360.473    |
 | E(IMPR)=89.957     E(VDW )=19.494     E(CDIH)=18.424     E(NOE )=19.418     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1576.679        E(kin)=821.283       temperature=1024.259   |
 | Etotal =755.396    grad(E)=66.647     E(BOND)=237.806    E(ANGL)=371.009    |
 | E(IMPR)=90.385     E(VDW )=18.521     E(CDIH)=16.566     E(NOE )=21.110     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1573.397        E(kin)=758.825       temperature=946.365    |
 | Etotal =814.571    grad(E)=70.821     E(BOND)=331.221    E(ANGL)=376.486    |
 | E(IMPR)=65.398     E(VDW )=19.846     E(CDIH)=12.647     E(NOE )=8.972      |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1578.537        E(kin)=811.172       temperature=1011.648   |
 | Etotal =767.365    grad(E)=67.679     E(BOND)=295.678    E(ANGL)=347.532    |
 | E(IMPR)=61.054     E(VDW )=21.290     E(CDIH)=19.328     E(NOE )=22.483     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1572.626        E(kin)=829.798       temperature=1034.878   |
 | Etotal =742.828    grad(E)=65.155     E(BOND)=267.429    E(ANGL)=352.909    |
 | E(IMPR)=58.489     E(VDW )=21.804     E(CDIH)=20.467     E(NOE )=21.730     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1583.082        E(kin)=760.558       temperature=948.526    |
 | Etotal =822.525    grad(E)=69.143     E(BOND)=287.561    E(ANGL)=411.462    |
 | E(IMPR)=65.833     E(VDW )=21.934     E(CDIH)=21.475     E(NOE )=14.259     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1634.860        E(kin)=773.614       temperature=964.808    |
 | Etotal =861.246    grad(E)=67.270     E(BOND)=271.236    E(ANGL)=411.760    |
 | E(IMPR)=116.793    E(VDW )=22.289     E(CDIH)=23.322     E(NOE )=15.846     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1627.360        E(kin)=788.944       temperature=983.928    |
 | Etotal =838.416    grad(E)=67.368     E(BOND)=290.960    E(ANGL)=402.519    |
 | E(IMPR)=92.172     E(VDW )=22.545     E(CDIH)=14.823     E(NOE )=15.395     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1612.343        E(kin)=856.686       temperature=1068.411   |
 | Etotal =755.658    grad(E)=65.350     E(BOND)=265.209    E(ANGL)=340.947    |
 | E(IMPR)=93.100     E(VDW )=22.162     E(CDIH)=17.407     E(NOE )=16.834     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1593.321        E(kin)=768.642       temperature=958.608    |
 | Etotal =824.679    grad(E)=64.920     E(BOND)=286.620    E(ANGL)=382.831    |
 | E(IMPR)=87.366     E(VDW )=22.326     E(CDIH)=21.692     E(NOE )=23.843     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1613.307        E(kin)=832.363       temperature=1038.077   |
 | Etotal =780.944    grad(E)=64.137     E(BOND)=254.134    E(ANGL)=371.811    |
 | E(IMPR)=92.948     E(VDW )=21.497     E(CDIH)=19.382     E(NOE )=21.172     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1622.366        E(kin)=731.816       temperature=912.681    |
 | Etotal =890.550    grad(E)=72.609     E(BOND)=334.989    E(ANGL)=401.617    |
 | E(IMPR)=95.903     E(VDW )=20.101     E(CDIH)=23.053     E(NOE )=14.887     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1600.537        E(kin)=869.625       temperature=1084.548   |
 | Etotal =730.912    grad(E)=64.029     E(BOND)=247.799    E(ANGL)=370.118    |
 | E(IMPR)=65.141     E(VDW )=18.344     E(CDIH)=14.422     E(NOE )=15.089     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1587.025        E(kin)=834.478       temperature=1040.715   |
 | Etotal =752.547    grad(E)=64.420     E(BOND)=237.901    E(ANGL)=382.204    |
 | E(IMPR)=76.950     E(VDW )=17.700     E(CDIH)=15.748     E(NOE )=22.045     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1596.053        E(kin)=777.978       temperature=970.252    |
 | Etotal =818.074    grad(E)=67.496     E(BOND)=291.406    E(ANGL)=358.498    |
 | E(IMPR)=107.191    E(VDW )=18.263     E(CDIH)=24.249     E(NOE )=18.466     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1584.300        E(kin)=821.084       temperature=1024.011   |
 | Etotal =763.215    grad(E)=62.572     E(BOND)=254.563    E(ANGL)=373.058    |
 | E(IMPR)=78.608     E(VDW )=17.899     E(CDIH)=25.861     E(NOE )=13.226     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1594.555        E(kin)=802.759       temperature=1001.156   |
 | Etotal =791.796    grad(E)=64.495     E(BOND)=279.007    E(ANGL)=389.977    |
 | E(IMPR)=75.157     E(VDW )=17.254     E(CDIH)=11.769     E(NOE )=18.633     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1593.327        E(kin)=789.092       temperature=984.112    |
 | Etotal =804.235    grad(E)=69.870     E(BOND)=312.264    E(ANGL)=373.002    |
 | E(IMPR)=65.817     E(VDW )=18.584     E(CDIH)=13.090     E(NOE )=21.476     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1621.471        E(kin)=779.643       temperature=972.327    |
 | Etotal =841.829    grad(E)=67.569     E(BOND)=255.944    E(ANGL)=419.203    |
 | E(IMPR)=93.945     E(VDW )=17.809     E(CDIH)=19.216     E(NOE )=35.712     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1586.569        E(kin)=796.430       temperature=993.263    |
 | Etotal =790.139    grad(E)=65.413     E(BOND)=275.789    E(ANGL)=392.713    |
 | E(IMPR)=75.590     E(VDW )=16.867     E(CDIH)=14.070     E(NOE )=15.110     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1606.053        E(kin)=783.535       temperature=977.182    |
 | Etotal =822.518    grad(E)=67.543     E(BOND)=301.372    E(ANGL)=384.508    |
 | E(IMPR)=81.651     E(VDW )=15.540     E(CDIH)=15.850     E(NOE )=23.597     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1604.196        E(kin)=797.886       temperature=995.080    |
 | Etotal =806.309    grad(E)=69.463     E(BOND)=307.777    E(ANGL)=368.034    |
 | E(IMPR)=77.945     E(VDW )=17.231     E(CDIH)=20.633     E(NOE )=14.689     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1605.208        E(kin)=871.291       temperature=1086.626   |
 | Etotal =733.917    grad(E)=64.864     E(BOND)=236.486    E(ANGL)=348.728    |
 | E(IMPR)=75.384     E(VDW )=18.790     E(CDIH)=20.697     E(NOE )=33.833     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1600.700        E(kin)=845.491       temperature=1054.450   |
 | Etotal =755.209    grad(E)=67.849     E(BOND)=260.573    E(ANGL)=374.303    |
 | E(IMPR)=71.465     E(VDW )=19.539     E(CDIH)=16.393     E(NOE )=12.936     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1599.629        E(kin)=822.831       temperature=1026.190   |
 | Etotal =776.798    grad(E)=64.912     E(BOND)=274.477    E(ANGL)=356.528    |
 | E(IMPR)=86.625     E(VDW )=22.150     E(CDIH)=16.575     E(NOE )=20.443     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1607.388        E(kin)=810.448       temperature=1010.746   |
 | Etotal =796.939    grad(E)=69.046     E(BOND)=271.957    E(ANGL)=368.576    |
 | E(IMPR)=101.239    E(VDW )=23.222     E(CDIH)=13.385     E(NOE )=18.560     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1588.369        E(kin)=797.758       temperature=994.920    |
 | Etotal =790.611    grad(E)=66.737     E(BOND)=271.875    E(ANGL)=384.350    |
 | E(IMPR)=82.459     E(VDW )=24.112     E(CDIH)=13.776     E(NOE )=14.039     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1618.296        E(kin)=809.506       temperature=1009.571   |
 | Etotal =808.789    grad(E)=67.989     E(BOND)=299.003    E(ANGL)=373.679    |
 | E(IMPR)=77.721     E(VDW )=22.217     E(CDIH)=18.174     E(NOE )=17.995     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1593.934        E(kin)=816.002       temperature=1017.672   |
 | Etotal =777.932    grad(E)=70.475     E(BOND)=317.281    E(ANGL)=323.437    |
 | E(IMPR)=84.126     E(VDW )=21.620     E(CDIH)=14.278     E(NOE )=17.190     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1578.422        E(kin)=778.529       temperature=970.939    |
 | Etotal =799.892    grad(E)=69.584     E(BOND)=318.924    E(ANGL)=375.423    |
 | E(IMPR)=64.916     E(VDW )=19.716     E(CDIH)=10.789     E(NOE )=10.125     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1595.322        E(kin)=768.421       temperature=958.332    |
 | Etotal =826.901    grad(E)=70.705     E(BOND)=282.939    E(ANGL)=401.600    |
 | E(IMPR)=85.972     E(VDW )=19.499     E(CDIH)=15.594     E(NOE )=21.297     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1572.118        E(kin)=835.549       temperature=1042.050   |
 | Etotal =736.569    grad(E)=62.922     E(BOND)=254.008    E(ANGL)=343.749    |
 | E(IMPR)=93.102     E(VDW )=19.341     E(CDIH)=11.590     E(NOE )=14.779     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1581.700        E(kin)=768.922       temperature=958.956    |
 | Etotal =812.779    grad(E)=70.392     E(BOND)=290.584    E(ANGL)=390.551    |
 | E(IMPR)=86.672     E(VDW )=20.429     E(CDIH)=13.732     E(NOE )=10.811     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1579.377        E(kin)=795.671       temperature=992.316    |
 | Etotal =783.706    grad(E)=65.640     E(BOND)=258.489    E(ANGL)=396.990    |
 | E(IMPR)=82.979     E(VDW )=18.400     E(CDIH)=11.038     E(NOE )=15.810     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1571.777        E(kin)=814.486       temperature=1015.782   |
 | Etotal =757.291    grad(E)=64.772     E(BOND)=256.884    E(ANGL)=381.842    |
 | E(IMPR)=68.226     E(VDW )=20.004     E(CDIH)=14.968     E(NOE )=15.366     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1597.988        E(kin)=804.813       temperature=1003.719   |
 | Etotal =793.174    grad(E)=68.625     E(BOND)=287.350    E(ANGL)=367.842    |
 | E(IMPR)=88.318     E(VDW )=21.460     E(CDIH)=11.216     E(NOE )=16.989     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1576.385        E(kin)=818.692       temperature=1021.027   |
 | Etotal =757.693    grad(E)=63.952     E(BOND)=264.119    E(ANGL)=359.037    |
 | E(IMPR)=80.759     E(VDW )=21.998     E(CDIH)=12.147     E(NOE )=19.633     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1592.522        E(kin)=779.807       temperature=972.532    |
 | Etotal =812.715    grad(E)=69.686     E(BOND)=263.469    E(ANGL)=396.169    |
 | E(IMPR)=99.863     E(VDW )=24.739     E(CDIH)=12.575     E(NOE )=15.900     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1595.083        E(kin)=780.763       temperature=973.725    |
 | Etotal =814.319    grad(E)=66.585     E(BOND)=292.583    E(ANGL)=373.207    |
 | E(IMPR)=93.126     E(VDW )=25.816     E(CDIH)=20.179     E(NOE )=9.409      |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1585.047        E(kin)=762.361       temperature=950.775    |
 | Etotal =822.686    grad(E)=68.332     E(BOND)=268.260    E(ANGL)=414.655    |
 | E(IMPR)=81.541     E(VDW )=27.825     E(CDIH)=18.971     E(NOE )=11.434     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1604.405        E(kin)=844.294       temperature=1052.957   |
 | Etotal =760.111    grad(E)=65.227     E(BOND)=261.446    E(ANGL)=362.827    |
 | E(IMPR)=68.848     E(VDW )=25.229     E(CDIH)=21.688     E(NOE )=20.074     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1609.394        E(kin)=839.639       temperature=1047.151   |
 | Etotal =769.756    grad(E)=65.392     E(BOND)=293.975    E(ANGL)=342.837    |
 | E(IMPR)=84.839     E(VDW )=23.801     E(CDIH)=14.904     E(NOE )=9.400      |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1578.207        E(kin)=778.266       temperature=970.610    |
 | Etotal =799.941    grad(E)=65.376     E(BOND)=261.145    E(ANGL)=395.978    |
 | E(IMPR)=96.594     E(VDW )=21.354     E(CDIH)=12.127     E(NOE )=12.742     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1600.394        E(kin)=813.475       temperature=1014.521   |
 | Etotal =786.919    grad(E)=63.311     E(BOND)=226.665    E(ANGL)=415.606    |
 | E(IMPR)=79.369     E(VDW )=17.920     E(CDIH)=12.159     E(NOE )=35.200     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1593.718        E(kin)=787.121       temperature=981.654    |
 | Etotal =806.597    grad(E)=64.433     E(BOND)=290.561    E(ANGL)=392.178    |
 | E(IMPR)=80.849     E(VDW )=16.474     E(CDIH)=15.843     E(NOE )=10.692     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1599.730        E(kin)=815.342       temperature=1016.849   |
 | Etotal =784.388    grad(E)=62.623     E(BOND)=241.596    E(ANGL)=404.999    |
 | E(IMPR)=87.282     E(VDW )=15.649     E(CDIH)=16.676     E(NOE )=18.187     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1587.723        E(kin)=808.520       temperature=1008.342   |
 | Etotal =779.203    grad(E)=65.900     E(BOND)=271.050    E(ANGL)=378.913    |
 | E(IMPR)=66.317     E(VDW )=15.053     E(CDIH)=19.736     E(NOE )=28.135     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1591.890        E(kin)=808.466       temperature=1008.274   |
 | Etotal =783.424    grad(E)=66.619     E(BOND)=272.285    E(ANGL)=371.024    |
 | E(IMPR)=85.995     E(VDW )=14.645     E(CDIH)=11.421     E(NOE )=28.055     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1592.382        E(kin)=798.767       temperature=996.178    |
 | Etotal =793.615    grad(E)=69.380     E(BOND)=299.567    E(ANGL)=369.312    |
 | E(IMPR)=73.835     E(VDW )=13.674     E(CDIH)=19.797     E(NOE )=17.430     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1561.496        E(kin)=789.398       temperature=984.494    |
 | Etotal =772.098    grad(E)=66.091     E(BOND)=286.636    E(ANGL)=355.867    |
 | E(IMPR)=77.880     E(VDW )=13.359     E(CDIH)=24.142     E(NOE )=14.215     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1584.026        E(kin)=833.240       temperature=1039.171   |
 | Etotal =750.786    grad(E)=65.649     E(BOND)=231.874    E(ANGL)=398.153    |
 | E(IMPR)=72.539     E(VDW )=13.746     E(CDIH)=19.261     E(NOE )=15.213     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1585.091        E(kin)=751.830       temperature=937.641    |
 | Etotal =833.261    grad(E)=67.165     E(BOND)=267.328    E(ANGL)=437.519    |
 | E(IMPR)=77.146     E(VDW )=12.537     E(CDIH)=12.320     E(NOE )=26.410     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1576.853        E(kin)=819.974       temperature=1022.626   |
 | Etotal =756.879    grad(E)=64.151     E(BOND)=259.234    E(ANGL)=384.317    |
 | E(IMPR)=74.879     E(VDW )=12.495     E(CDIH)=16.997     E(NOE )=8.957      |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1596.139        E(kin)=797.673       temperature=994.813    |
 | Etotal =798.467    grad(E)=67.997     E(BOND)=269.046    E(ANGL)=400.960    |
 | E(IMPR)=76.548     E(VDW )=11.884     E(CDIH)=20.602     E(NOE )=19.427     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1607.659        E(kin)=785.518       temperature=979.654    |
 | Etotal =822.141    grad(E)=67.015     E(BOND)=277.885    E(ANGL)=409.472    |
 | E(IMPR)=73.306     E(VDW )=12.817     E(CDIH)=22.584     E(NOE )=26.076     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1591.458        E(kin)=819.189       temperature=1021.647   |
 | Etotal =772.270    grad(E)=65.811     E(BOND)=249.466    E(ANGL)=400.106    |
 | E(IMPR)=78.140     E(VDW )=12.448     E(CDIH)=14.780     E(NOE )=17.331     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1581.031        E(kin)=796.240       temperature=993.026    |
 | Etotal =784.791    grad(E)=67.861     E(BOND)=255.787    E(ANGL)=399.326    |
 | E(IMPR)=73.599     E(VDW )=13.939     E(CDIH)=12.251     E(NOE )=29.890     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1605.560        E(kin)=846.083       temperature=1055.188   |
 | Etotal =759.477    grad(E)=61.638     E(BOND)=236.931    E(ANGL)=391.343    |
 | E(IMPR)=80.746     E(VDW )=15.686     E(CDIH)=19.484     E(NOE )=15.289     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1599.592        E(kin)=823.235       temperature=1026.694   |
 | Etotal =776.357    grad(E)=65.459     E(BOND)=249.213    E(ANGL)=404.471    |
 | E(IMPR)=70.282     E(VDW )=15.023     E(CDIH)=18.479     E(NOE )=18.889     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1621.503        E(kin)=828.205       temperature=1032.891   |
 | Etotal =793.299    grad(E)=66.233     E(BOND)=275.376    E(ANGL)=396.021    |
 | E(IMPR)=72.269     E(VDW )=15.191     E(CDIH)=19.242     E(NOE )=15.199     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1605.009        E(kin)=787.434       temperature=982.045    |
 | Etotal =817.575    grad(E)=66.129     E(BOND)=285.462    E(ANGL)=396.500    |
 | E(IMPR)=82.116     E(VDW )=15.814     E(CDIH)=21.673     E(NOE )=16.010     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1589.021        E(kin)=838.773       temperature=1046.071   |
 | Etotal =750.249    grad(E)=63.551     E(BOND)=218.578    E(ANGL)=393.565    |
 | E(IMPR)=86.714     E(VDW )=17.052     E(CDIH)=21.049     E(NOE )=13.291     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1607.384        E(kin)=784.106       temperature=977.894    |
 | Etotal =823.278    grad(E)=67.751     E(BOND)=298.460    E(ANGL)=389.917    |
 | E(IMPR)=85.616     E(VDW )=16.137     E(CDIH)=17.033     E(NOE )=16.116     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1597.522        E(kin)=793.175       temperature=989.204    |
 | Etotal =804.346    grad(E)=67.663     E(BOND)=271.341    E(ANGL)=405.313    |
 | E(IMPR)=74.449     E(VDW )=16.091     E(CDIH)=23.626     E(NOE )=13.526     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1606.863        E(kin)=785.794       temperature=979.998    |
 | Etotal =821.069    grad(E)=69.332     E(BOND)=274.868    E(ANGL)=400.298    |
 | E(IMPR)=81.448     E(VDW )=15.663     E(CDIH)=29.033     E(NOE )=19.759     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1599.552        E(kin)=792.127       temperature=987.897    |
 | Etotal =807.425    grad(E)=67.113     E(BOND)=272.056    E(ANGL)=391.193    |
 | E(IMPR)=76.281     E(VDW )=14.261     E(CDIH)=22.946     E(NOE )=30.688     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1601.810        E(kin)=786.126       temperature=980.413    |
 | Etotal =815.684    grad(E)=66.211     E(BOND)=268.998    E(ANGL)=408.868    |
 | E(IMPR)=82.757     E(VDW )=13.890     E(CDIH)=24.602     E(NOE )=16.569     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1598.993        E(kin)=806.412       temperature=1005.712   |
 | Etotal =792.581    grad(E)=66.296     E(BOND)=280.274    E(ANGL)=396.748    |
 | E(IMPR)=61.427     E(VDW )=14.488     E(CDIH)=19.165     E(NOE )=20.480     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1613.817        E(kin)=840.401       temperature=1048.102   |
 | Etotal =773.415    grad(E)=68.166     E(BOND)=292.396    E(ANGL)=361.770    |
 | E(IMPR)=67.371     E(VDW )=14.837     E(CDIH)=18.184     E(NOE )=18.857     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1617.910        E(kin)=805.074       temperature=1004.043   |
 | Etotal =812.837    grad(E)=66.442     E(BOND)=272.252    E(ANGL)=384.545    |
 | E(IMPR)=94.772     E(VDW )=15.074     E(CDIH)=25.901     E(NOE )=20.291     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1596.525        E(kin)=786.708       temperature=981.139    |
 | Etotal =809.817    grad(E)=68.874     E(BOND)=281.486    E(ANGL)=407.577    |
 | E(IMPR)=63.834     E(VDW )=14.433     E(CDIH)=28.121     E(NOE )=14.365     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1582.986        E(kin)=774.663       temperature=966.117    |
 | Etotal =808.323    grad(E)=71.422     E(BOND)=314.491    E(ANGL)=364.765    |
 | E(IMPR)=74.264     E(VDW )=13.774     E(CDIH)=21.886     E(NOE )=19.143     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1591.950        E(kin)=815.181       temperature=1016.649   |
 | Etotal =776.768    grad(E)=66.194     E(BOND)=266.533    E(ANGL)=390.873    |
 | E(IMPR)=68.318     E(VDW )=14.300     E(CDIH)=22.681     E(NOE )=14.063     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1605.102        E(kin)=790.289       temperature=985.605    |
 | Etotal =814.813    grad(E)=71.298     E(BOND)=301.077    E(ANGL)=388.495    |
 | E(IMPR)=73.733     E(VDW )=13.771     E(CDIH)=19.698     E(NOE )=18.039     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1598.134        E(kin)=777.779       temperature=970.002    |
 | Etotal =820.355    grad(E)=70.836     E(BOND)=309.277    E(ANGL)=376.285    |
 | E(IMPR)=79.322     E(VDW )=13.659     E(CDIH)=22.448     E(NOE )=19.363     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1576.204        E(kin)=797.772       temperature=994.938    |
 | Etotal =778.432    grad(E)=68.532     E(BOND)=297.211    E(ANGL)=382.860    |
 | E(IMPR)=53.759     E(VDW )=13.152     E(CDIH)=25.138     E(NOE )=6.312      |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1579.038        E(kin)=772.014       temperature=962.814    |
 | Etotal =807.023    grad(E)=69.984     E(BOND)=298.345    E(ANGL)=383.952    |
 | E(IMPR)=67.996     E(VDW )=13.717     E(CDIH)=21.119     E(NOE )=21.895     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1591.496        E(kin)=783.660       temperature=977.338    |
 | Etotal =807.836    grad(E)=69.625     E(BOND)=302.111    E(ANGL)=388.819    |
 | E(IMPR)=71.658     E(VDW )=13.554     E(CDIH)=17.882     E(NOE )=13.812     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1579.168        E(kin)=846.018       temperature=1055.107   |
 | Etotal =733.150    grad(E)=64.157     E(BOND)=265.062    E(ANGL)=351.569    |
 | E(IMPR)=67.126     E(VDW )=13.017     E(CDIH)=12.991     E(NOE )=23.385     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1583.040        E(kin)=778.615       temperature=971.046    |
 | Etotal =804.425    grad(E)=71.820     E(BOND)=284.267    E(ANGL)=398.111    |
 | E(IMPR)=72.105     E(VDW )=13.869     E(CDIH)=15.378     E(NOE )=20.695     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1600.709        E(kin)=833.309       temperature=1039.257   |
 | Etotal =767.400    grad(E)=65.924     E(BOND)=243.520    E(ANGL)=375.605    |
 | E(IMPR)=92.470     E(VDW )=14.946     E(CDIH)=14.336     E(NOE )=26.522     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1572.224        E(kin)=802.473       temperature=1000.801   |
 | Etotal =769.750    grad(E)=69.081     E(BOND)=263.982    E(ANGL)=402.818    |
 | E(IMPR)=60.014     E(VDW )=16.803     E(CDIH)=12.233     E(NOE )=13.899     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1609.563        E(kin)=757.091       temperature=944.202    |
 | Etotal =852.472    grad(E)=71.592     E(BOND)=322.744    E(ANGL)=420.006    |
 | E(IMPR)=67.952     E(VDW )=18.512     E(CDIH)=12.302     E(NOE )=10.955     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1610.267        E(kin)=796.932       temperature=993.890    |
 | Etotal =813.335    grad(E)=70.651     E(BOND)=290.482    E(ANGL)=369.707    |
 | E(IMPR)=106.371    E(VDW )=19.164     E(CDIH)=14.683     E(NOE )=12.927     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1592.496        E(kin)=772.134       temperature=962.962    |
 | Etotal =820.363    grad(E)=71.694     E(BOND)=284.397    E(ANGL)=413.742    |
 | E(IMPR)=81.700     E(VDW )=18.921     E(CDIH)=13.486     E(NOE )=8.116      |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1575.433        E(kin)=858.335       temperature=1070.469   |
 | Etotal =717.098    grad(E)=64.830     E(BOND)=255.207    E(ANGL)=339.914    |
 | E(IMPR)=74.254     E(VDW )=18.292     E(CDIH)=18.297     E(NOE )=11.134     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1581.984        E(kin)=821.460       temperature=1024.480   |
 | Etotal =760.524    grad(E)=67.537     E(BOND)=299.253    E(ANGL)=344.123    |
 | E(IMPR)=61.018     E(VDW )=16.730     E(CDIH)=18.078     E(NOE )=21.322     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1600.756        E(kin)=835.217       temperature=1041.636   |
 | Etotal =765.539    grad(E)=65.452     E(BOND)=269.001    E(ANGL)=350.535    |
 | E(IMPR)=85.846     E(VDW )=21.425     E(CDIH)=18.409     E(NOE )=20.322     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1591.922        E(kin)=797.983       temperature=995.201    |
 | Etotal =793.938    grad(E)=68.720     E(BOND)=288.508    E(ANGL)=368.021    |
 | E(IMPR)=70.895     E(VDW )=23.052     E(CDIH)=13.281     E(NOE )=30.181     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1611.481        E(kin)=784.972       temperature=978.974    |
 | Etotal =826.509    grad(E)=67.724     E(BOND)=297.641    E(ANGL)=386.272    |
 | E(IMPR)=82.084     E(VDW )=24.682     E(CDIH)=18.805     E(NOE )=17.024     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1598.454        E(kin)=803.749       temperature=1002.391   |
 | Etotal =794.705    grad(E)=69.111     E(BOND)=295.470    E(ANGL)=374.199    |
 | E(IMPR)=67.970     E(VDW )=25.406     E(CDIH)=17.061     E(NOE )=14.599     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1619.173        E(kin)=772.649       temperature=963.605    |
 | Etotal =846.524    grad(E)=69.620     E(BOND)=266.952    E(ANGL)=443.000    |
 | E(IMPR)=70.162     E(VDW )=27.583     E(CDIH)=22.803     E(NOE )=16.024     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1635.801        E(kin)=805.141       temperature=1004.127   |
 | Etotal =830.660    grad(E)=69.088     E(BOND)=264.961    E(ANGL)=403.015    |
 | E(IMPR)=97.738     E(VDW )=25.215     E(CDIH)=26.936     E(NOE )=12.794     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1596.213        E(kin)=842.334       temperature=1050.512   |
 | Etotal =753.879    grad(E)=66.960     E(BOND)=275.059    E(ANGL)=339.938    |
 | E(IMPR)=69.965     E(VDW )=22.263     E(CDIH)=25.721     E(NOE )=20.932     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1629.236        E(kin)=827.896       temperature=1032.506   |
 | Etotal =801.341    grad(E)=64.845     E(BOND)=288.064    E(ANGL)=377.549    |
 | E(IMPR)=77.323     E(VDW )=22.409     E(CDIH)=18.154     E(NOE )=17.841     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1617.249        E(kin)=821.601       temperature=1024.655   |
 | Etotal =795.648    grad(E)=66.340     E(BOND)=256.545    E(ANGL)=389.257    |
 | E(IMPR)=80.539     E(VDW )=22.040     E(CDIH)=20.681     E(NOE )=26.586     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1618.182        E(kin)=821.022       temperature=1023.934   |
 | Etotal =797.160    grad(E)=68.009     E(BOND)=274.094    E(ANGL)=387.115    |
 | E(IMPR)=83.762     E(VDW )=21.982     E(CDIH)=19.376     E(NOE )=10.831     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1604.389        E(kin)=794.668       temperature=991.066    |
 | Etotal =809.721    grad(E)=68.531     E(BOND)=294.558    E(ANGL)=392.425    |
 | E(IMPR)=74.953     E(VDW )=19.137     E(CDIH)=17.770     E(NOE )=10.877     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1620.035        E(kin)=818.682       temperature=1021.015   |
 | Etotal =801.354    grad(E)=69.250     E(BOND)=298.913    E(ANGL)=354.383    |
 | E(IMPR)=92.992     E(VDW )=18.571     E(CDIH)=22.826     E(NOE )=13.668     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1600.372        E(kin)=825.099       temperature=1029.018   |
 | Etotal =775.272    grad(E)=67.902     E(BOND)=284.331    E(ANGL)=351.528    |
 | E(IMPR)=84.812     E(VDW )=19.560     E(CDIH)=24.640     E(NOE )=10.401     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1592.258        E(kin)=807.302       temperature=1006.822   |
 | Etotal =784.956    grad(E)=66.498     E(BOND)=264.270    E(ANGL)=375.737    |
 | E(IMPR)=80.920     E(VDW )=21.328     E(CDIH)=20.218     E(NOE )=22.483     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1610.495        E(kin)=771.372       temperature=962.012    |
 | Etotal =839.123    grad(E)=68.880     E(BOND)=291.413    E(ANGL)=386.982    |
 | E(IMPR)=101.578    E(VDW )=22.223     E(CDIH)=23.237     E(NOE )=13.690     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1619.928        E(kin)=780.465       temperature=973.353    |
 | Etotal =839.463    grad(E)=70.372     E(BOND)=275.022    E(ANGL)=414.379    |
 | E(IMPR)=95.888     E(VDW )=23.276     E(CDIH)=21.053     E(NOE )=9.846      |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1604.127        E(kin)=798.792       temperature=996.210    |
 | Etotal =805.335    grad(E)=66.645     E(BOND)=275.119    E(ANGL)=372.652    |
 | E(IMPR)=104.305    E(VDW )=20.679     E(CDIH)=13.777     E(NOE )=18.803     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1620.539        E(kin)=762.154       temperature=950.517    |
 | Etotal =858.385    grad(E)=68.944     E(BOND)=290.651    E(ANGL)=424.031    |
 | E(IMPR)=99.856     E(VDW )=19.710     E(CDIH)=15.929     E(NOE )=8.208      |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1595.770        E(kin)=798.325       temperature=995.627    |
 | Etotal =797.445    grad(E)=67.131     E(BOND)=256.625    E(ANGL)=398.436    |
 | E(IMPR)=98.890     E(VDW )=19.373     E(CDIH)=15.287     E(NOE )=8.834      |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1590.560        E(kin)=811.627       temperature=1012.216   |
 | Etotal =778.933    grad(E)=65.376     E(BOND)=246.800    E(ANGL)=401.581    |
 | E(IMPR)=83.555     E(VDW )=20.587     E(CDIH)=19.898     E(NOE )=6.511      |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1578.481        E(kin)=825.547       temperature=1029.577   |
 | Etotal =752.934    grad(E)=65.144     E(BOND)=263.288    E(ANGL)=361.385    |
 | E(IMPR)=72.279     E(VDW )=23.259     E(CDIH)=15.182     E(NOE )=17.540     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1601.634        E(kin)=748.023       temperature=932.893    |
 | Etotal =853.610    grad(E)=68.110     E(BOND)=297.379    E(ANGL)=415.383    |
 | E(IMPR)=81.053     E(VDW )=26.692     E(CDIH)=19.838     E(NOE )=13.266     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1607.877        E(kin)=793.285       temperature=989.342    |
 | Etotal =814.592    grad(E)=67.075     E(BOND)=295.563    E(ANGL)=356.127    |
 | E(IMPR)=101.219    E(VDW )=28.239     E(CDIH)=26.414     E(NOE )=7.030      |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1621.295        E(kin)=810.490       temperature=1010.798   |
 | Etotal =810.805    grad(E)=67.886     E(BOND)=302.822    E(ANGL)=362.286    |
 | E(IMPR)=83.526     E(VDW )=27.185     E(CDIH)=24.855     E(NOE )=10.131     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1614.972        E(kin)=794.837       temperature=991.277    |
 | Etotal =820.135    grad(E)=67.740     E(BOND)=281.737    E(ANGL)=381.793    |
 | E(IMPR)=88.628     E(VDW )=28.589     E(CDIH)=17.916     E(NOE )=21.473     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1616.895        E(kin)=779.139       temperature=971.699    |
 | Etotal =837.756    grad(E)=66.839     E(BOND)=274.358    E(ANGL)=417.716    |
 | E(IMPR)=78.490     E(VDW )=27.931     E(CDIH)=28.241     E(NOE )=11.021     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1609.295        E(kin)=806.235       temperature=1005.491   |
 | Etotal =803.061    grad(E)=67.445     E(BOND)=274.315    E(ANGL)=378.558    |
 | E(IMPR)=77.618     E(VDW )=29.001     E(CDIH)=24.536     E(NOE )=19.033     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1632.045        E(kin)=825.553       temperature=1029.584   |
 | Etotal =806.492    grad(E)=67.572     E(BOND)=266.530    E(ANGL)=390.568    |
 | E(IMPR)=68.409     E(VDW )=31.169     E(CDIH)=27.930     E(NOE )=21.887     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1636.316        E(kin)=785.472       temperature=979.598    |
 | Etotal =850.844    grad(E)=70.103     E(BOND)=295.138    E(ANGL)=397.552    |
 | E(IMPR)=79.519     E(VDW )=33.233     E(CDIH)=22.492     E(NOE )=22.910     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1611.227        E(kin)=842.047       temperature=1050.154   |
 | Etotal =769.180    grad(E)=65.140     E(BOND)=247.024    E(ANGL)=380.376    |
 | E(IMPR)=78.474     E(VDW )=33.422     E(CDIH)=15.476     E(NOE )=14.407     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1627.899        E(kin)=790.136       temperature=985.413    |
 | Etotal =837.763    grad(E)=68.985     E(BOND)=279.611    E(ANGL)=419.303    |
 | E(IMPR)=64.083     E(VDW )=31.984     E(CDIH)=16.533     E(NOE )=26.250     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1622.879        E(kin)=829.081       temperature=1033.984   |
 | Etotal =793.797    grad(E)=65.469     E(BOND)=258.594    E(ANGL)=399.096    |
 | E(IMPR)=65.027     E(VDW )=31.254     E(CDIH)=18.531     E(NOE )=21.296     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1618.963        E(kin)=815.007       temperature=1016.432   |
 | Etotal =803.956    grad(E)=67.506     E(BOND)=261.409    E(ANGL)=416.942    |
 | E(IMPR)=63.671     E(VDW )=27.780     E(CDIH)=21.071     E(NOE )=13.083     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1615.897        E(kin)=769.776       temperature=960.023    |
 | Etotal =846.121    grad(E)=68.728     E(BOND)=282.296    E(ANGL)=427.138    |
 | E(IMPR)=79.684     E(VDW )=22.644     E(CDIH)=15.313     E(NOE )=19.045     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1630.422        E(kin)=874.119       temperature=1090.153   |
 | Etotal =756.304    grad(E)=61.750     E(BOND)=226.116    E(ANGL)=388.761    |
 | E(IMPR)=77.596     E(VDW )=22.514     E(CDIH)=18.120     E(NOE )=23.197     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1604.988        E(kin)=790.936       temperature=986.411    |
 | Etotal =814.052    grad(E)=67.260     E(BOND)=269.799    E(ANGL)=408.922    |
 | E(IMPR)=70.609     E(VDW )=20.736     E(CDIH)=20.986     E(NOE )=22.999     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1612.747        E(kin)=827.903       temperature=1032.515   |
 | Etotal =784.844    grad(E)=65.322     E(BOND)=256.347    E(ANGL)=392.213    |
 | E(IMPR)=76.798     E(VDW )=20.391     E(CDIH)=19.881     E(NOE )=19.214     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1602.995        E(kin)=783.950       temperature=977.699    |
 | Etotal =819.045    grad(E)=66.045     E(BOND)=296.992    E(ANGL)=404.548    |
 | E(IMPR)=65.311     E(VDW )=18.413     E(CDIH)=16.525     E(NOE )=17.256     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1615.836        E(kin)=804.722       temperature=1003.605   |
 | Etotal =811.115    grad(E)=69.016     E(BOND)=293.351    E(ANGL)=397.473    |
 | E(IMPR)=61.733     E(VDW )=19.062     E(CDIH)=22.441     E(NOE )=17.055     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1632.681        E(kin)=812.366       temperature=1013.138   |
 | Etotal =820.315    grad(E)=66.454     E(BOND)=310.316    E(ANGL)=368.771    |
 | E(IMPR)=73.259     E(VDW )=17.810     E(CDIH)=24.104     E(NOE )=26.055     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1618.887        E(kin)=847.425       temperature=1056.861   |
 | Etotal =771.462    grad(E)=66.866     E(BOND)=278.817    E(ANGL)=375.511    |
 | E(IMPR)=63.325     E(VDW )=17.869     E(CDIH)=23.651     E(NOE )=12.289     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1615.439        E(kin)=818.308       temperature=1020.549   |
 | Etotal =797.131    grad(E)=67.941     E(BOND)=277.976    E(ANGL)=390.727    |
 | E(IMPR)=76.204     E(VDW )=20.177     E(CDIH)=19.911     E(NOE )=12.136     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1619.410        E(kin)=804.172       temperature=1002.919   |
 | Etotal =815.238    grad(E)=71.214     E(BOND)=283.809    E(ANGL)=415.921    |
 | E(IMPR)=62.477     E(VDW )=19.739     E(CDIH)=21.565     E(NOE )=11.726     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1609.034        E(kin)=827.456       temperature=1031.957   |
 | Etotal =781.578    grad(E)=67.394     E(BOND)=273.108    E(ANGL)=378.369    |
 | E(IMPR)=64.787     E(VDW )=20.064     E(CDIH)=25.418     E(NOE )=19.832     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1613.637        E(kin)=861.638       temperature=1074.587   |
 | Etotal =751.999    grad(E)=67.955     E(BOND)=276.282    E(ANGL)=342.437    |
 | E(IMPR)=56.167     E(VDW )=20.659     E(CDIH)=32.824     E(NOE )=23.631     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1609.121        E(kin)=799.592       temperature=997.207    |
 | Etotal =809.529    grad(E)=67.491     E(BOND)=296.165    E(ANGL)=367.957    |
 | E(IMPR)=79.867     E(VDW )=22.162     E(CDIH)=30.089     E(NOE )=13.288     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1631.133        E(kin)=798.953       temperature=996.410    |
 | Etotal =832.180    grad(E)=70.137     E(BOND)=262.228    E(ANGL)=426.285    |
 | E(IMPR)=80.890     E(VDW )=22.946     E(CDIH)=23.053     E(NOE )=16.778     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1627.731        E(kin)=780.799       temperature=973.769    |
 | Etotal =846.932    grad(E)=72.655     E(BOND)=316.654    E(ANGL)=382.140    |
 | E(IMPR)=83.135     E(VDW )=21.706     E(CDIH)=25.937     E(NOE )=17.359     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1613.052        E(kin)=797.502       temperature=994.600    |
 | Etotal =815.551    grad(E)=69.866     E(BOND)=262.873    E(ANGL)=412.903    |
 | E(IMPR)=70.041     E(VDW )=20.073     E(CDIH)=27.121     E(NOE )=22.540     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1586.212        E(kin)=813.178       temperature=1014.151   |
 | Etotal =773.034    grad(E)=69.469     E(BOND)=310.167    E(ANGL)=336.078    |
 | E(IMPR)=75.704     E(VDW )=19.084     E(CDIH)=16.936     E(NOE )=15.066     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1600.275        E(kin)=753.632       temperature=939.888    |
 | Etotal =846.643    grad(E)=70.527     E(BOND)=312.960    E(ANGL)=399.982    |
 | E(IMPR)=77.715     E(VDW )=17.755     E(CDIH)=21.636     E(NOE )=16.595     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1620.790        E(kin)=834.049       temperature=1040.179   |
 | Etotal =786.741    grad(E)=70.040     E(BOND)=287.745    E(ANGL)=372.845    |
 | E(IMPR)=71.353     E(VDW )=17.620     E(CDIH)=22.620     E(NOE )=14.558     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1630.173        E(kin)=800.104       temperature=997.845    |
 | Etotal =830.069    grad(E)=69.522     E(BOND)=293.048    E(ANGL)=395.566    |
 | E(IMPR)=77.293     E(VDW )=15.682     E(CDIH)=23.166     E(NOE )=25.314     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1623.053        E(kin)=798.019       temperature=995.246    |
 | Etotal =825.034    grad(E)=69.176     E(BOND)=285.358    E(ANGL)=420.128    |
 | E(IMPR)=64.633     E(VDW )=14.806     E(CDIH)=20.502     E(NOE )=19.607     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1607.408        E(kin)=814.703       temperature=1016.053   |
 | Etotal =792.705    grad(E)=67.737     E(BOND)=285.533    E(ANGL)=383.153    |
 | E(IMPR)=66.765     E(VDW )=15.908     E(CDIH)=20.138     E(NOE )=21.207     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1596.509        E(kin)=795.090       temperature=991.592    |
 | Etotal =801.419    grad(E)=68.008     E(BOND)=317.470    E(ANGL)=361.309    |
 | E(IMPR)=74.959     E(VDW )=15.749     E(CDIH)=17.397     E(NOE )=14.536     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1603.334        E(kin)=809.630       temperature=1009.725   |
 | Etotal =793.704    grad(E)=67.993     E(BOND)=292.701    E(ANGL)=362.272    |
 | E(IMPR)=74.205     E(VDW )=16.483     E(CDIH)=19.524     E(NOE )=28.519     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1575.877        E(kin)=819.589       temperature=1022.146   |
 | Etotal =756.289    grad(E)=65.011     E(BOND)=262.138    E(ANGL)=354.320    |
 | E(IMPR)=85.841     E(VDW )=17.294     E(CDIH)=13.686     E(NOE )=23.009     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2847.388        E(kin)=823.758       temperature=1027.345   |
 | Etotal =2023.630   grad(E)=162.589    E(BOND)=296.318    E(ANGL)=859.012    |
 | E(IMPR)=815.379    E(VDW )=17.769     E(CDIH)=18.648     E(NOE )=16.504     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1815.137        E(kin)=851.014       temperature=1061.337   |
 | Etotal =964.123    grad(E)=107.142    E(BOND)=300.705    E(ANGL)=428.791    |
 | E(IMPR)=167.783    E(VDW )=17.967     E(CDIH)=24.201     E(NOE )=24.676     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1759.117        E(kin)=816.103       temperature=1017.798   |
 | Etotal =943.014    grad(E)=108.082    E(BOND)=271.722    E(ANGL)=395.216    |
 | E(IMPR)=203.757    E(VDW )=18.365     E(CDIH)=18.769     E(NOE )=35.186     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1754.452        E(kin)=863.396       temperature=1076.779   |
 | Etotal =891.057    grad(E)=103.361    E(BOND)=283.302    E(ANGL)=379.539    |
 | E(IMPR)=164.661    E(VDW )=19.727     E(CDIH)=20.379     E(NOE )=23.449     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1743.660        E(kin)=793.074       temperature=989.078    |
 | Etotal =950.586    grad(E)=110.252    E(BOND)=295.634    E(ANGL)=467.194    |
 | E(IMPR)=125.918    E(VDW )=19.108     E(CDIH)=13.752     E(NOE )=28.981     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1728.486        E(kin)=760.740       temperature=948.753    |
 | Etotal =967.746    grad(E)=104.985    E(BOND)=309.697    E(ANGL)=438.554    |
 | E(IMPR)=165.249    E(VDW )=17.739     E(CDIH)=12.472     E(NOE )=24.035     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1738.152        E(kin)=816.538       temperature=1018.341   |
 | Etotal =921.613    grad(E)=104.943    E(BOND)=298.500    E(ANGL)=432.601    |
 | E(IMPR)=133.196    E(VDW )=18.711     E(CDIH)=14.259     E(NOE )=24.346     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1722.994        E(kin)=772.326       temperature=963.202    |
 | Etotal =950.668    grad(E)=106.430    E(BOND)=273.383    E(ANGL)=447.283    |
 | E(IMPR)=172.691    E(VDW )=18.524     E(CDIH)=14.675     E(NOE )=24.112     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1716.598        E(kin)=816.542       temperature=1018.346   |
 | Etotal =900.056    grad(E)=102.251    E(BOND)=282.416    E(ANGL)=429.783    |
 | E(IMPR)=119.518    E(VDW )=18.480     E(CDIH)=25.699     E(NOE )=24.160     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1756.364        E(kin)=742.681       temperature=926.231    |
 | Etotal =1013.683   grad(E)=113.022    E(BOND)=342.272    E(ANGL)=439.669    |
 | E(IMPR)=153.797    E(VDW )=17.889     E(CDIH)=23.129     E(NOE )=36.926     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1728.856        E(kin)=777.254       temperature=969.349    |
 | Etotal =951.601    grad(E)=110.778    E(BOND)=312.200    E(ANGL)=458.168    |
 | E(IMPR)=118.694    E(VDW )=19.836     E(CDIH)=16.837     E(NOE )=25.867     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1734.541        E(kin)=821.222       temperature=1024.183   |
 | Etotal =913.319    grad(E)=108.332    E(BOND)=294.348    E(ANGL)=418.507    |
 | E(IMPR)=145.365    E(VDW )=20.777     E(CDIH)=15.388     E(NOE )=18.935     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1734.037        E(kin)=826.615       temperature=1030.908   |
 | Etotal =907.423    grad(E)=112.408    E(BOND)=285.347    E(ANGL)=377.162    |
 | E(IMPR)=176.459    E(VDW )=21.222     E(CDIH)=17.509     E(NOE )=29.724     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1721.157        E(kin)=819.543       temperature=1022.089   |
 | Etotal =901.614    grad(E)=104.743    E(BOND)=304.081    E(ANGL)=395.557    |
 | E(IMPR)=149.907    E(VDW )=21.869     E(CDIH)=11.616     E(NOE )=18.585     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1720.568        E(kin)=814.913       temperature=1016.315   |
 | Etotal =905.655    grad(E)=105.669    E(BOND)=295.557    E(ANGL)=434.870    |
 | E(IMPR)=125.010    E(VDW )=23.323     E(CDIH)=10.964     E(NOE )=15.931     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1732.855        E(kin)=796.057       temperature=992.798    |
 | Etotal =936.798    grad(E)=108.601    E(BOND)=273.178    E(ANGL)=459.739    |
 | E(IMPR)=139.272    E(VDW )=23.470     E(CDIH)=15.477     E(NOE )=25.662     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1715.397        E(kin)=813.298       temperature=1014.301   |
 | Etotal =902.099    grad(E)=106.703    E(BOND)=274.372    E(ANGL)=439.409    |
 | E(IMPR)=123.927    E(VDW )=20.923     E(CDIH)=17.880     E(NOE )=25.589     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1731.868        E(kin)=751.766       temperature=937.561    |
 | Etotal =980.102    grad(E)=111.532    E(BOND)=344.726    E(ANGL)=448.990    |
 | E(IMPR)=122.871    E(VDW )=20.031     E(CDIH)=14.536     E(NOE )=28.948     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1706.796        E(kin)=794.348       temperature=990.667    |
 | Etotal =912.448    grad(E)=101.663    E(BOND)=290.670    E(ANGL)=433.466    |
 | E(IMPR)=138.172    E(VDW )=18.417     E(CDIH)=12.610     E(NOE )=19.114     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1694.294        E(kin)=789.970       temperature=985.207    |
 | Etotal =904.324    grad(E)=100.604    E(BOND)=311.300    E(ANGL)=434.346    |
 | E(IMPR)=94.584     E(VDW )=21.386     E(CDIH)=15.533     E(NOE )=27.175     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1693.465        E(kin)=791.578       temperature=987.212    |
 | Etotal =901.888    grad(E)=98.960     E(BOND)=317.552    E(ANGL)=397.161    |
 | E(IMPR)=124.906    E(VDW )=20.370     E(CDIH)=19.698     E(NOE )=22.200     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1725.652        E(kin)=767.599       temperature=957.307    |
 | Etotal =958.053    grad(E)=106.802    E(BOND)=358.272    E(ANGL)=381.598    |
 | E(IMPR)=160.757    E(VDW )=21.162     E(CDIH)=24.051     E(NOE )=12.214     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1718.451        E(kin)=799.704       temperature=997.347    |
 | Etotal =918.747    grad(E)=103.368    E(BOND)=294.486    E(ANGL)=453.521    |
 | E(IMPR)=111.979    E(VDW )=19.253     E(CDIH)=22.268     E(NOE )=17.240     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1714.966        E(kin)=777.044       temperature=969.086    |
 | Etotal =937.922    grad(E)=105.844    E(BOND)=295.780    E(ANGL)=459.786    |
 | E(IMPR)=128.765    E(VDW )=18.572     E(CDIH)=20.812     E(NOE )=14.207     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1723.512        E(kin)=812.573       temperature=1013.397   |
 | Etotal =910.938    grad(E)=104.971    E(BOND)=338.309    E(ANGL)=400.036    |
 | E(IMPR)=123.082    E(VDW )=18.344     E(CDIH)=13.837     E(NOE )=17.330     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1721.240        E(kin)=767.980       temperature=957.782    |
 | Etotal =953.260    grad(E)=107.451    E(BOND)=337.719    E(ANGL)=425.177    |
 | E(IMPR)=131.414    E(VDW )=18.289     E(CDIH)=18.481     E(NOE )=22.180     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1722.608        E(kin)=803.021       temperature=1001.483   |
 | Etotal =919.587    grad(E)=106.540    E(BOND)=337.690    E(ANGL)=384.029    |
 | E(IMPR)=146.973    E(VDW )=17.652     E(CDIH)=18.018     E(NOE )=15.226     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1704.828        E(kin)=801.038       temperature=999.011    |
 | Etotal =903.789    grad(E)=103.724    E(BOND)=274.066    E(ANGL)=462.190    |
 | E(IMPR)=110.602    E(VDW )=18.368     E(CDIH)=14.016     E(NOE )=24.548     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1701.693        E(kin)=823.828       temperature=1027.433   |
 | Etotal =877.865    grad(E)=96.516     E(BOND)=321.388    E(ANGL)=383.285    |
 | E(IMPR)=118.507    E(VDW )=18.163     E(CDIH)=19.643     E(NOE )=16.879     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1697.556        E(kin)=816.607       temperature=1018.427   |
 | Etotal =880.949    grad(E)=95.806     E(BOND)=266.405    E(ANGL)=428.391    |
 | E(IMPR)=119.628    E(VDW )=17.798     E(CDIH)=29.809     E(NOE )=18.917     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1734.135        E(kin)=811.812       temperature=1012.447   |
 | Etotal =922.324    grad(E)=101.564    E(BOND)=295.296    E(ANGL)=456.977    |
 | E(IMPR)=102.114    E(VDW )=18.620     E(CDIH)=31.684     E(NOE )=17.633     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1727.526        E(kin)=781.346       temperature=974.451    |
 | Etotal =946.181    grad(E)=104.434    E(BOND)=340.365    E(ANGL)=437.428    |
 | E(IMPR)=115.523    E(VDW )=16.700     E(CDIH)=26.274     E(NOE )=9.891      |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1698.504        E(kin)=825.781       temperature=1029.868   |
 | Etotal =872.723    grad(E)=100.939    E(BOND)=294.474    E(ANGL)=426.005    |
 | E(IMPR)=110.247    E(VDW )=16.251     E(CDIH)=14.492     E(NOE )=11.254     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1681.315        E(kin)=849.527       temperature=1059.483   |
 | Etotal =831.789    grad(E)=100.083    E(BOND)=310.725    E(ANGL)=356.750    |
 | E(IMPR)=115.816    E(VDW )=16.062     E(CDIH)=15.389     E(NOE )=17.046     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1698.389        E(kin)=786.827       temperature=981.287    |
 | Etotal =911.561    grad(E)=101.481    E(BOND)=341.390    E(ANGL)=389.425    |
 | E(IMPR)=138.700    E(VDW )=15.894     E(CDIH)=14.942     E(NOE )=11.211     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1713.644        E(kin)=849.353       temperature=1059.266   |
 | Etotal =864.292    grad(E)=99.292     E(BOND)=256.469    E(ANGL)=426.513    |
 | E(IMPR)=116.898    E(VDW )=16.678     E(CDIH)=17.074     E(NOE )=30.660     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1694.624        E(kin)=830.284       temperature=1035.484   |
 | Etotal =864.341    grad(E)=98.209     E(BOND)=297.734    E(ANGL)=395.780    |
 | E(IMPR)=113.682    E(VDW )=16.384     E(CDIH)=17.270     E(NOE )=23.490     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1726.708        E(kin)=755.174       temperature=941.811    |
 | Etotal =971.534    grad(E)=109.537    E(BOND)=339.358    E(ANGL)=464.120    |
 | E(IMPR)=97.178     E(VDW )=16.996     E(CDIH)=23.251     E(NOE )=30.630     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1706.842        E(kin)=791.850       temperature=987.552    |
 | Etotal =914.992    grad(E)=102.031    E(BOND)=294.221    E(ANGL)=464.474    |
 | E(IMPR)=102.024    E(VDW )=17.649     E(CDIH)=16.493     E(NOE )=20.130     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1697.863        E(kin)=802.009       temperature=1000.222   |
 | Etotal =895.854    grad(E)=100.214    E(BOND)=291.804    E(ANGL)=436.891    |
 | E(IMPR)=120.940    E(VDW )=17.635     E(CDIH)=16.223     E(NOE )=12.360     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1692.987        E(kin)=862.599       temperature=1075.786   |
 | Etotal =830.388    grad(E)=97.775     E(BOND)=272.217    E(ANGL)=419.153    |
 | E(IMPR)=93.699     E(VDW )=16.576     E(CDIH)=12.802     E(NOE )=15.939     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1695.403        E(kin)=787.461       temperature=982.078    |
 | Etotal =907.942    grad(E)=104.802    E(BOND)=340.739    E(ANGL)=395.032    |
 | E(IMPR)=130.439    E(VDW )=18.162     E(CDIH)=8.583      E(NOE )=14.988     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1699.412        E(kin)=795.264       temperature=991.809    |
 | Etotal =904.148    grad(E)=104.548    E(BOND)=313.798    E(ANGL)=425.053    |
 | E(IMPR)=105.852    E(VDW )=17.432     E(CDIH)=17.368     E(NOE )=24.647     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1721.131        E(kin)=758.676       temperature=946.178    |
 | Etotal =962.455    grad(E)=112.184    E(BOND)=325.827    E(ANGL)=447.675    |
 | E(IMPR)=136.398    E(VDW )=18.331     E(CDIH)=16.389     E(NOE )=17.836     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1702.294        E(kin)=775.216       temperature=966.806    |
 | Etotal =927.078    grad(E)=107.052    E(BOND)=279.780    E(ANGL)=453.767    |
 | E(IMPR)=139.773    E(VDW )=17.732     E(CDIH)=14.452     E(NOE )=21.575     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1695.041        E(kin)=801.198       temperature=999.210    |
 | Etotal =893.843    grad(E)=105.157    E(BOND)=293.058    E(ANGL)=420.557    |
 | E(IMPR)=131.319    E(VDW )=17.302     E(CDIH)=13.915     E(NOE )=17.693     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1726.042        E(kin)=813.948       temperature=1015.111   |
 | Etotal =912.094    grad(E)=104.922    E(BOND)=283.183    E(ANGL)=429.528    |
 | E(IMPR)=135.869    E(VDW )=16.525     E(CDIH)=16.309     E(NOE )=30.680     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1741.191        E(kin)=775.092       temperature=966.652    |
 | Etotal =966.099    grad(E)=109.539    E(BOND)=330.770    E(ANGL)=421.875    |
 | E(IMPR)=147.482    E(VDW )=18.132     E(CDIH)=19.710     E(NOE )=28.129     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1738.063        E(kin)=770.288       temperature=960.660    |
 | Etotal =967.776    grad(E)=106.830    E(BOND)=305.331    E(ANGL)=462.932    |
 | E(IMPR)=137.007    E(VDW )=19.164     E(CDIH)=23.933     E(NOE )=19.410     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1720.594        E(kin)=837.996       temperature=1045.102   |
 | Etotal =882.598    grad(E)=105.723    E(BOND)=274.847    E(ANGL)=417.793    |
 | E(IMPR)=128.260    E(VDW )=18.324     E(CDIH)=22.387     E(NOE )=20.988     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1703.332        E(kin)=848.392       temperature=1058.067   |
 | Etotal =854.940    grad(E)=98.224     E(BOND)=288.378    E(ANGL)=403.171    |
 | E(IMPR)=117.557    E(VDW )=18.266     E(CDIH)=17.991     E(NOE )=9.577      |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1692.190        E(kin)=794.959       temperature=991.428    |
 | Etotal =897.232    grad(E)=103.029    E(BOND)=263.370    E(ANGL)=451.757    |
 | E(IMPR)=127.710    E(VDW )=18.354     E(CDIH)=16.148     E(NOE )=19.893     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1717.023        E(kin)=790.782       temperature=986.219    |
 | Etotal =926.242    grad(E)=106.555    E(BOND)=317.430    E(ANGL)=423.011    |
 | E(IMPR)=127.880    E(VDW )=20.448     E(CDIH)=16.516     E(NOE )=20.957     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1725.689        E(kin)=757.325       temperature=944.493    |
 | Etotal =968.364    grad(E)=109.775    E(BOND)=324.509    E(ANGL)=439.172    |
 | E(IMPR)=149.245    E(VDW )=20.206     E(CDIH)=13.596     E(NOE )=21.636     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1709.205        E(kin)=812.863       temperature=1013.758   |
 | Etotal =896.341    grad(E)=95.678     E(BOND)=302.988    E(ANGL)=428.032    |
 | E(IMPR)=104.748    E(VDW )=18.345     E(CDIH)=15.870     E(NOE )=26.358     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1711.788        E(kin)=829.212       temperature=1034.147   |
 | Etotal =882.576    grad(E)=101.002    E(BOND)=269.831    E(ANGL)=412.617    |
 | E(IMPR)=143.646    E(VDW )=17.814     E(CDIH)=12.776     E(NOE )=25.893     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1687.051        E(kin)=805.247       temperature=1004.260   |
 | Etotal =881.804    grad(E)=100.084    E(BOND)=305.653    E(ANGL)=439.701    |
 | E(IMPR)=87.226     E(VDW )=17.543     E(CDIH)=9.212      E(NOE )=22.469     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1704.495        E(kin)=776.712       temperature=968.672    |
 | Etotal =927.783    grad(E)=102.337    E(BOND)=304.191    E(ANGL)=454.382    |
 | E(IMPR)=110.714    E(VDW )=18.350     E(CDIH)=13.716     E(NOE )=26.431     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1709.570        E(kin)=766.179       temperature=955.537    |
 | Etotal =943.390    grad(E)=102.378    E(BOND)=347.077    E(ANGL)=407.014    |
 | E(IMPR)=133.064    E(VDW )=17.532     E(CDIH)=10.799     E(NOE )=27.905     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1706.953        E(kin)=818.023       temperature=1020.194   |
 | Etotal =888.930    grad(E)=103.359    E(BOND)=293.349    E(ANGL)=416.436    |
 | E(IMPR)=128.067    E(VDW )=16.322     E(CDIH)=13.388     E(NOE )=21.367     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1698.146        E(kin)=789.627       temperature=984.780    |
 | Etotal =908.519    grad(E)=100.628    E(BOND)=291.396    E(ANGL)=432.518    |
 | E(IMPR)=122.129    E(VDW )=16.907     E(CDIH)=15.666     E(NOE )=29.903     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1704.557        E(kin)=838.918       temperature=1046.252   |
 | Etotal =865.638    grad(E)=99.011     E(BOND)=307.687    E(ANGL)=382.217    |
 | E(IMPR)=122.916    E(VDW )=17.087     E(CDIH)=13.366     E(NOE )=22.367     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1710.893        E(kin)=833.766       temperature=1039.827   |
 | Etotal =877.126    grad(E)=102.081    E(BOND)=310.271    E(ANGL)=399.050    |
 | E(IMPR)=109.440    E(VDW )=15.687     E(CDIH)=14.479     E(NOE )=28.199     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1723.477        E(kin)=763.511       temperature=952.209    |
 | Etotal =959.966    grad(E)=102.880    E(BOND)=302.455    E(ANGL)=460.745    |
 | E(IMPR)=130.980    E(VDW )=15.641     E(CDIH)=17.460     E(NOE )=32.686     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1720.926        E(kin)=821.169       temperature=1024.117   |
 | Etotal =899.757    grad(E)=102.011    E(BOND)=320.472    E(ANGL)=412.841    |
 | E(IMPR)=111.781    E(VDW )=14.470     E(CDIH)=13.170     E(NOE )=27.023     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1711.519        E(kin)=829.359       temperature=1034.331   |
 | Etotal =882.160    grad(E)=99.195     E(BOND)=308.584    E(ANGL)=388.799    |
 | E(IMPR)=127.786    E(VDW )=14.112     E(CDIH)=11.959     E(NOE )=30.920     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1721.669        E(kin)=802.251       temperature=1000.523   |
 | Etotal =919.418    grad(E)=104.244    E(BOND)=317.092    E(ANGL)=420.440    |
 | E(IMPR)=124.685    E(VDW )=14.134     E(CDIH)=12.500     E(NOE )=30.568     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1721.875        E(kin)=776.187       temperature=968.017    |
 | Etotal =945.688    grad(E)=106.339    E(BOND)=284.245    E(ANGL)=464.037    |
 | E(IMPR)=147.945    E(VDW )=13.954     E(CDIH)=13.811     E(NOE )=21.696     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1704.890        E(kin)=835.729       temperature=1042.275   |
 | Etotal =869.161    grad(E)=101.243    E(BOND)=298.997    E(ANGL)=369.661    |
 | E(IMPR)=147.070    E(VDW )=14.193     E(CDIH)=12.361     E(NOE )=26.878     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1711.885        E(kin)=797.750       temperature=994.909    |
 | Etotal =914.135    grad(E)=102.772    E(BOND)=285.136    E(ANGL)=430.570    |
 | E(IMPR)=156.921    E(VDW )=14.402     E(CDIH)=11.440     E(NOE )=15.666     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1692.861        E(kin)=844.849       temperature=1053.649   |
 | Etotal =848.012    grad(E)=100.424    E(BOND)=259.983    E(ANGL)=394.847    |
 | E(IMPR)=138.931    E(VDW )=14.218     E(CDIH)=13.043     E(NOE )=26.991     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1681.752        E(kin)=816.297       temperature=1018.040   |
 | Etotal =865.455    grad(E)=98.685     E(BOND)=271.688    E(ANGL)=418.439    |
 | E(IMPR)=125.523    E(VDW )=14.595     E(CDIH)=11.817     E(NOE )=23.393     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1695.875        E(kin)=853.594       temperature=1064.555   |
 | Etotal =842.282    grad(E)=98.587     E(BOND)=274.915    E(ANGL)=416.245    |
 | E(IMPR)=110.550    E(VDW )=16.922     E(CDIH)=10.726     E(NOE )=12.925     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1706.817        E(kin)=793.668       temperature=989.819    |
 | Etotal =913.149    grad(E)=109.385    E(BOND)=335.210    E(ANGL)=369.588    |
 | E(IMPR)=151.100    E(VDW )=19.217     E(CDIH)=13.719     E(NOE )=24.315     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1718.840        E(kin)=769.582       temperature=959.780    |
 | Etotal =949.258    grad(E)=107.645    E(BOND)=313.698    E(ANGL)=433.984    |
 | E(IMPR)=139.977    E(VDW )=20.171     E(CDIH)=13.070     E(NOE )=28.359     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1717.920        E(kin)=806.523       temperature=1005.851   |
 | Etotal =911.397    grad(E)=107.598    E(BOND)=299.689    E(ANGL)=394.322    |
 | E(IMPR)=145.571    E(VDW )=19.883     E(CDIH)=13.604     E(NOE )=38.328     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1710.019        E(kin)=757.995       temperature=945.329    |
 | Etotal =952.024    grad(E)=109.382    E(BOND)=322.792    E(ANGL)=425.802    |
 | E(IMPR)=143.811    E(VDW )=19.226     E(CDIH)=13.011     E(NOE )=27.383     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1732.924        E(kin)=768.963       temperature=959.009    |
 | Etotal =963.960    grad(E)=108.211    E(BOND)=330.807    E(ANGL)=448.315    |
 | E(IMPR)=124.935    E(VDW )=17.515     E(CDIH)=12.883     E(NOE )=29.505     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1716.592        E(kin)=839.259       temperature=1046.677   |
 | Etotal =877.334    grad(E)=107.839    E(BOND)=280.587    E(ANGL)=403.426    |
 | E(IMPR)=146.107    E(VDW )=18.164     E(CDIH)=10.180     E(NOE )=18.869     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1720.539        E(kin)=821.906       temperature=1025.035   |
 | Etotal =898.634    grad(E)=105.778    E(BOND)=283.693    E(ANGL)=422.320    |
 | E(IMPR)=136.717    E(VDW )=18.941     E(CDIH)=14.237     E(NOE )=22.726     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1743.890        E(kin)=804.562       temperature=1003.405   |
 | Etotal =939.329    grad(E)=107.813    E(BOND)=316.023    E(ANGL)=397.143    |
 | E(IMPR)=153.704    E(VDW )=20.561     E(CDIH)=17.759     E(NOE )=34.137     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1726.697        E(kin)=813.252       temperature=1014.242   |
 | Etotal =913.445    grad(E)=110.602    E(BOND)=306.505    E(ANGL)=394.390    |
 | E(IMPR)=149.914    E(VDW )=20.993     E(CDIH)=17.075     E(NOE )=24.568     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1716.766        E(kin)=784.919       temperature=978.908    |
 | Etotal =931.846    grad(E)=113.035    E(BOND)=326.439    E(ANGL)=384.827    |
 | E(IMPR)=168.058    E(VDW )=21.324     E(CDIH)=8.516      E(NOE )=22.683     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1720.205        E(kin)=740.590       temperature=923.623    |
 | Etotal =979.615    grad(E)=113.614    E(BOND)=302.736    E(ANGL)=454.859    |
 | E(IMPR)=166.805    E(VDW )=20.658     E(CDIH)=11.767     E(NOE )=22.791     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1740.558        E(kin)=770.487       temperature=960.909    |
 | Etotal =970.070    grad(E)=114.646    E(BOND)=317.662    E(ANGL)=393.984    |
 | E(IMPR)=189.122    E(VDW )=17.649     E(CDIH)=15.422     E(NOE )=36.231     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1720.703        E(kin)=842.396       temperature=1050.590   |
 | Etotal =878.307    grad(E)=104.319    E(BOND)=284.297    E(ANGL)=393.787    |
 | E(IMPR)=136.909    E(VDW )=18.663     E(CDIH)=15.113     E(NOE )=29.537     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1718.599        E(kin)=833.679       temperature=1039.719   |
 | Etotal =884.919    grad(E)=106.519    E(BOND)=282.464    E(ANGL)=386.893    |
 | E(IMPR)=156.665    E(VDW )=16.403     E(CDIH)=13.351     E(NOE )=29.143     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1734.924        E(kin)=752.714       temperature=938.744    |
 | Etotal =982.210    grad(E)=109.743    E(BOND)=336.646    E(ANGL)=463.878    |
 | E(IMPR)=124.417    E(VDW )=16.562     E(CDIH)=21.002     E(NOE )=19.705     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1727.141        E(kin)=805.692       temperature=1004.814   |
 | Etotal =921.450    grad(E)=106.801    E(BOND)=345.236    E(ANGL)=401.324    |
 | E(IMPR)=105.296    E(VDW )=15.482     E(CDIH)=22.161     E(NOE )=31.951     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1731.800        E(kin)=819.972       temperature=1022.624   |
 | Etotal =911.828    grad(E)=106.366    E(BOND)=324.201    E(ANGL)=412.414    |
 | E(IMPR)=110.348    E(VDW )=14.073     E(CDIH)=15.971     E(NOE )=34.820     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1724.384        E(kin)=792.853       temperature=988.802    |
 | Etotal =931.531    grad(E)=105.928    E(BOND)=270.726    E(ANGL)=447.580    |
 | E(IMPR)=156.888    E(VDW )=14.708     E(CDIH)=12.254     E(NOE )=29.375     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1713.899        E(kin)=785.650       temperature=979.820    |
 | Etotal =928.248    grad(E)=104.503    E(BOND)=333.032    E(ANGL)=446.542    |
 | E(IMPR)=98.778     E(VDW )=14.701     E(CDIH)=12.501     E(NOE )=22.694     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1705.767        E(kin)=822.097       temperature=1025.274   |
 | Etotal =883.670    grad(E)=101.643    E(BOND)=292.022    E(ANGL)=428.467    |
 | E(IMPR)=107.210    E(VDW )=16.267     E(CDIH)=11.839     E(NOE )=27.866     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1730.066        E(kin)=803.732       temperature=1002.370   |
 | Etotal =926.334    grad(E)=104.997    E(BOND)=311.637    E(ANGL)=439.689    |
 | E(IMPR)=127.417    E(VDW )=15.404     E(CDIH)=14.075     E(NOE )=18.112     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1723.342        E(kin)=805.209       temperature=1004.213   |
 | Etotal =918.133    grad(E)=103.864    E(BOND)=323.100    E(ANGL)=448.810    |
 | E(IMPR)=94.360     E(VDW )=15.890     E(CDIH)=12.225     E(NOE )=23.748     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1715.611        E(kin)=804.147       temperature=1002.888   |
 | Etotal =911.463    grad(E)=106.098    E(BOND)=300.114    E(ANGL)=448.079    |
 | E(IMPR)=110.543    E(VDW )=14.790     E(CDIH)=11.680     E(NOE )=26.258     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1727.273        E(kin)=791.299       temperature=986.864    |
 | Etotal =935.974    grad(E)=109.278    E(BOND)=349.986    E(ANGL)=416.393    |
 | E(IMPR)=130.067    E(VDW )=13.594     E(CDIH)=6.355      E(NOE )=19.579     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1710.571        E(kin)=806.696       temperature=1006.067   |
 | Etotal =903.875    grad(E)=102.119    E(BOND)=300.124    E(ANGL)=435.695    |
 | E(IMPR)=107.381    E(VDW )=13.161     E(CDIH)=7.146      E(NOE )=40.368     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1711.180        E(kin)=803.733       temperature=1002.371   |
 | Etotal =907.447    grad(E)=105.465    E(BOND)=287.334    E(ANGL)=454.327    |
 | E(IMPR)=111.356    E(VDW )=14.280     E(CDIH)=10.908     E(NOE )=29.243     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1720.710        E(kin)=792.168       temperature=987.949    |
 | Etotal =928.541    grad(E)=104.725    E(BOND)=308.154    E(ANGL)=446.196    |
 | E(IMPR)=119.796    E(VDW )=16.267     E(CDIH)=10.408     E(NOE )=27.720     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1719.667        E(kin)=766.056       temperature=955.382    |
 | Etotal =953.612    grad(E)=104.631    E(BOND)=342.817    E(ANGL)=432.712    |
 | E(IMPR)=113.426    E(VDW )=15.913     E(CDIH)=17.363     E(NOE )=31.380     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1713.229        E(kin)=807.973       temperature=1007.660   |
 | Etotal =905.256    grad(E)=100.703    E(BOND)=294.359    E(ANGL)=436.059    |
 | E(IMPR)=106.421    E(VDW )=14.603     E(CDIH)=22.105     E(NOE )=31.709     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1703.736        E(kin)=818.039       temperature=1020.214   |
 | Etotal =885.697    grad(E)=99.415     E(BOND)=346.792    E(ANGL)=398.931    |
 | E(IMPR)=94.839     E(VDW )=13.820     E(CDIH)=17.305     E(NOE )=14.010     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1698.661        E(kin)=744.843       temperature=928.927    |
 | Etotal =953.817    grad(E)=102.433    E(BOND)=323.288    E(ANGL)=489.760    |
 | E(IMPR)=84.948     E(VDW )=13.831     E(CDIH)=16.629     E(NOE )=25.361     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1700.684        E(kin)=818.233       temperature=1020.455   |
 | Etotal =882.451    grad(E)=101.249    E(BOND)=339.221    E(ANGL)=411.681    |
 | E(IMPR)=83.875     E(VDW )=12.988     E(CDIH)=18.307     E(NOE )=16.379     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1702.579        E(kin)=814.536       temperature=1015.844   |
 | Etotal =888.044    grad(E)=99.611     E(BOND)=343.146    E(ANGL)=402.886    |
 | E(IMPR)=86.681     E(VDW )=13.422     E(CDIH)=17.284     E(NOE )=24.623     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1713.648        E(kin)=832.407       temperature=1038.133   |
 | Etotal =881.241    grad(E)=101.340    E(BOND)=300.049    E(ANGL)=392.462    |
 | E(IMPR)=127.212    E(VDW )=13.353     E(CDIH)=19.460     E(NOE )=28.704     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1720.311        E(kin)=776.852       temperature=968.847    |
 | Etotal =943.459    grad(E)=104.858    E(BOND)=329.328    E(ANGL)=437.590    |
 | E(IMPR)=120.585    E(VDW )=13.197     E(CDIH)=22.889     E(NOE )=19.869     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1705.705        E(kin)=831.036       temperature=1036.422   |
 | Etotal =874.670    grad(E)=99.793     E(BOND)=342.502    E(ANGL)=366.791    |
 | E(IMPR)=109.042    E(VDW )=13.658     E(CDIH)=19.802     E(NOE )=22.875     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1694.652        E(kin)=799.253       temperature=996.784    |
 | Etotal =895.399    grad(E)=99.263     E(BOND)=303.576    E(ANGL)=430.571    |
 | E(IMPR)=104.678    E(VDW )=14.602     E(CDIH)=16.959     E(NOE )=25.013     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1710.787        E(kin)=794.615       temperature=991.000    |
 | Etotal =916.173    grad(E)=101.194    E(BOND)=318.139    E(ANGL)=418.698    |
 | E(IMPR)=125.535    E(VDW )=16.509     E(CDIH)=17.355     E(NOE )=19.936     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1715.616        E(kin)=765.848       temperature=955.123    |
 | Etotal =949.768    grad(E)=106.185    E(BOND)=327.663    E(ANGL)=427.530    |
 | E(IMPR)=128.010    E(VDW )=15.922     E(CDIH)=16.313     E(NOE )=34.332     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1703.975        E(kin)=799.968       temperature=997.676    |
 | Etotal =904.008    grad(E)=99.767     E(BOND)=305.436    E(ANGL)=426.212    |
 | E(IMPR)=116.126    E(VDW )=15.352     E(CDIH)=17.149     E(NOE )=23.732     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1709.315        E(kin)=813.183       temperature=1014.157   |
 | Etotal =896.132    grad(E)=102.552    E(BOND)=331.120    E(ANGL)=400.968    |
 | E(IMPR)=115.680    E(VDW )=15.306     E(CDIH)=14.597     E(NOE )=18.461     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1694.655        E(kin)=764.089       temperature=952.930    |
 | Etotal =930.566    grad(E)=103.042    E(BOND)=310.289    E(ANGL)=451.220    |
 | E(IMPR)=115.284    E(VDW )=15.700     E(CDIH)=12.829     E(NOE )=25.245     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1692.016        E(kin)=844.069       temperature=1052.676   |
 | Etotal =847.947    grad(E)=99.710     E(BOND)=271.453    E(ANGL)=410.833    |
 | E(IMPR)=117.135    E(VDW )=14.391     E(CDIH)=14.387     E(NOE )=19.749     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1701.170        E(kin)=803.545       temperature=1002.137   |
 | Etotal =897.625    grad(E)=102.419    E(BOND)=276.847    E(ANGL)=452.083    |
 | E(IMPR)=112.688    E(VDW )=14.875     E(CDIH)=16.247     E(NOE )=24.885     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1703.924        E(kin)=828.721       temperature=1033.535   |
 | Etotal =875.204    grad(E)=99.055     E(BOND)=283.451    E(ANGL)=430.764    |
 | E(IMPR)=104.646    E(VDW )=17.518     E(CDIH)=20.138     E(NOE )=18.686     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1705.219        E(kin)=803.212       temperature=1001.722   |
 | Etotal =902.006    grad(E)=99.609     E(BOND)=307.563    E(ANGL)=412.335    |
 | E(IMPR)=124.827    E(VDW )=17.920     E(CDIH)=20.234     E(NOE )=19.128     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1709.776        E(kin)=767.089       temperature=956.670    |
 | Etotal =942.687    grad(E)=104.196    E(BOND)=354.801    E(ANGL)=393.101    |
 | E(IMPR)=123.610    E(VDW )=18.157     E(CDIH)=20.742     E(NOE )=32.276     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1700.525        E(kin)=820.119       temperature=1022.807   |
 | Etotal =880.406    grad(E)=101.194    E(BOND)=328.797    E(ANGL)=388.704    |
 | E(IMPR)=112.137    E(VDW )=18.905     E(CDIH)=15.923     E(NOE )=15.941     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1698.812        E(kin)=823.639       temperature=1027.197   |
 | Etotal =875.173    grad(E)=98.679     E(BOND)=288.927    E(ANGL)=383.393    |
 | E(IMPR)=141.154    E(VDW )=18.282     E(CDIH)=18.402     E(NOE )=25.015     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1717.345        E(kin)=780.992       temperature=974.010    |
 | Etotal =936.354    grad(E)=105.274    E(BOND)=317.962    E(ANGL)=430.187    |
 | E(IMPR)=124.503    E(VDW )=17.679     E(CDIH)=18.003     E(NOE )=28.020     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1719.938        E(kin)=786.849       temperature=981.315    |
 | Etotal =933.089    grad(E)=100.839    E(BOND)=353.103    E(ANGL)=394.974    |
 | E(IMPR)=124.103    E(VDW )=19.862     E(CDIH)=20.284     E(NOE )=20.763     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1711.419        E(kin)=828.947       temperature=1033.817   |
 | Etotal =882.472    grad(E)=97.963     E(BOND)=289.629    E(ANGL)=406.856    |
 | E(IMPR)=127.723    E(VDW )=21.492     E(CDIH)=20.603     E(NOE )=16.169     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1694.974        E(kin)=851.071       temperature=1061.409   |
 | Etotal =843.902    grad(E)=97.793     E(BOND)=278.484    E(ANGL)=393.751    |
 | E(IMPR)=109.433    E(VDW )=22.189     E(CDIH)=16.518     E(NOE )=23.528     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1692.070        E(kin)=831.405       temperature=1036.882   |
 | Etotal =860.665    grad(E)=95.569     E(BOND)=305.604    E(ANGL)=406.131    |
 | E(IMPR)=91.486     E(VDW )=22.716     E(CDIH)=16.413     E(NOE )=18.315     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1707.659        E(kin)=831.173       temperature=1036.593   |
 | Etotal =876.486    grad(E)=98.558     E(BOND)=277.021    E(ANGL)=428.500    |
 | E(IMPR)=109.042    E(VDW )=23.084     E(CDIH)=18.316     E(NOE )=20.524     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1697.303        E(kin)=825.033       temperature=1028.935   |
 | Etotal =872.270    grad(E)=97.929     E(BOND)=304.323    E(ANGL)=379.149    |
 | E(IMPR)=130.889    E(VDW )=24.339     E(CDIH)=17.660     E(NOE )=15.911     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1709.128        E(kin)=748.299       temperature=933.237    |
 | Etotal =960.830    grad(E)=103.336    E(BOND)=329.053    E(ANGL)=451.955    |
 | E(IMPR)=116.260    E(VDW )=23.751     E(CDIH)=15.594     E(NOE )=24.217     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1699.792        E(kin)=838.139       temperature=1045.281   |
 | Etotal =861.653    grad(E)=97.106     E(BOND)=293.411    E(ANGL)=421.336    |
 | E(IMPR)=89.747     E(VDW )=23.769     E(CDIH)=18.551     E(NOE )=14.839     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1704.111        E(kin)=790.484       temperature=985.848    |
 | Etotal =913.627    grad(E)=105.029    E(BOND)=318.691    E(ANGL)=424.904    |
 | E(IMPR)=120.322    E(VDW )=22.068     E(CDIH)=14.984     E(NOE )=12.657     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1723.266        E(kin)=799.866       temperature=997.549    |
 | Etotal =923.400    grad(E)=101.374    E(BOND)=326.589    E(ANGL)=419.299    |
 | E(IMPR)=117.777    E(VDW )=21.357     E(CDIH)=15.953     E(NOE )=22.426     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1729.231        E(kin)=791.910       temperature=987.626    |
 | Etotal =937.322    grad(E)=104.632    E(BOND)=310.533    E(ANGL)=455.663    |
 | E(IMPR)=112.707    E(VDW )=20.150     E(CDIH)=15.568     E(NOE )=22.701     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2334.883        E(kin)=862.470       temperature=1075.625   |
 | Etotal =1472.413   grad(E)=106.983    E(BOND)=285.582    E(ANGL)=402.652    |
 | E(IMPR)=117.987    E(VDW )=13.852     E(CDIH)=634.665    E(NOE )=17.675     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1618.358        E(kin)=766.800       temperature=956.311    |
 | Etotal =851.557    grad(E)=88.338     E(BOND)=241.780    E(ANGL)=364.849    |
 | E(IMPR)=84.108     E(VDW )=15.541     E(CDIH)=44.253     E(NOE )=101.027    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00664     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1623.834        E(kin)=766.800       temperature=956.311    |
 | Etotal =857.034    grad(E)=88.339     E(BOND)=241.780    E(ANGL)=364.849    |
 | E(IMPR)=84.108     E(VDW )=21.017     E(CDIH)=44.253     E(NOE )=101.027    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1523.749        E(kin)=707.912       temperature=882.869    |
 | Etotal =815.837    grad(E)=84.469     E(BOND)=248.246    E(ANGL)=391.690    |
 | E(IMPR)=79.350     E(VDW )=25.594     E(CDIH)=40.038     E(NOE )=30.918     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.980965     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1532.965        E(kin)=707.912       temperature=882.869    |
 | Etotal =825.053    grad(E)=84.469     E(BOND)=248.246    E(ANGL)=391.690    |
 | E(IMPR)=79.350     E(VDW )=34.810     E(CDIH)=40.038     E(NOE )=30.918     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1436.095        E(kin)=698.424       temperature=871.036    |
 | Etotal =737.671    grad(E)=83.585     E(BOND)=209.224    E(ANGL)=328.319    |
 | E(IMPR)=75.045     E(VDW )=21.070     E(CDIH)=28.128     E(NOE )=75.884     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02475     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1443.270        E(kin)=698.424       temperature=871.036    |
 | Etotal =744.845    grad(E)=83.585     E(BOND)=209.224    E(ANGL)=328.319    |
 | E(IMPR)=75.045     E(VDW )=28.245     E(CDIH)=28.128     E(NOE )=75.884     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1390.790        E(kin)=628.062       temperature=783.284    |
 | Etotal =762.728    grad(E)=86.622     E(BOND)=217.702    E(ANGL)=332.389    |
 | E(IMPR)=95.588     E(VDW )=15.800     E(CDIH)=34.400     E(NOE )=66.850     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.979105     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1395.617        E(kin)=628.062       temperature=783.284    |
 | Etotal =767.555    grad(E)=86.621     E(BOND)=217.702    E(ANGL)=332.389    |
 | E(IMPR)=95.588     E(VDW )=20.627     E(CDIH)=34.400     E(NOE )=66.850     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1294.690        E(kin)=584.911       temperature=729.468    |
 | Etotal =709.779    grad(E)=82.030     E(BOND)=197.908    E(ANGL)=307.441    |
 | E(IMPR)=96.836     E(VDW )=27.392     E(CDIH)=31.867     E(NOE )=48.335     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972624     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1303.811        E(kin)=584.911       temperature=729.468    |
 | Etotal =718.900    grad(E)=82.037     E(BOND)=197.908    E(ANGL)=307.441    |
 | E(IMPR)=96.836     E(VDW )=36.513     E(CDIH)=31.867     E(NOE )=48.335     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1216.674        E(kin)=546.420       temperature=681.464    |
 | Etotal =670.254    grad(E)=81.650     E(BOND)=195.162    E(ANGL)=294.520    |
 | E(IMPR)=86.937     E(VDW )=26.666     E(CDIH)=23.547     E(NOE )=43.423     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973520     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1224.743        E(kin)=546.420       temperature=681.464    |
 | Etotal =678.324    grad(E)=81.656     E(BOND)=195.162    E(ANGL)=294.520    |
 | E(IMPR)=86.937     E(VDW )=34.735     E(CDIH)=23.547     E(NOE )=43.423     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1191.077        E(kin)=516.317       temperature=643.922    |
 | Etotal =674.760    grad(E)=77.924     E(BOND)=181.721    E(ANGL)=283.768    |
 | E(IMPR)=71.788     E(VDW )=41.630     E(CDIH)=23.333     E(NOE )=72.520     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990649     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1204.602        E(kin)=516.317       temperature=643.922    |
 | Etotal =688.285    grad(E)=77.939     E(BOND)=181.721    E(ANGL)=283.768    |
 | E(IMPR)=71.788     E(VDW )=55.155     E(CDIH)=23.333     E(NOE )=72.520     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1076.971        E(kin)=483.721       temperature=603.271    |
 | Etotal =593.250    grad(E)=76.119     E(BOND)=158.019    E(ANGL)=253.100    |
 | E(IMPR)=82.694     E(VDW )=39.253     E(CDIH)=31.325     E(NOE )=28.860     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00545     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1088.648        E(kin)=483.721       temperature=603.271    |
 | Etotal =604.927    grad(E)=76.117     E(BOND)=158.019    E(ANGL)=253.100    |
 | E(IMPR)=82.694     E(VDW )=50.930     E(CDIH)=31.325     E(NOE )=28.860     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1017.833        E(kin)=425.818       temperature=531.056    |
 | Etotal =592.015    grad(E)=72.110     E(BOND)=187.070    E(ANGL)=229.744    |
 | E(IMPR)=64.733     E(VDW )=30.448     E(CDIH)=26.153     E(NOE )=53.867     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.965557     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1025.865        E(kin)=425.818       temperature=531.056    |
 | Etotal =600.047    grad(E)=72.118     E(BOND)=187.070    E(ANGL)=229.744    |
 | E(IMPR)=64.733     E(VDW )=38.480     E(CDIH)=26.153     E(NOE )=53.867     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=933.554         E(kin)=422.365       temperature=526.750    |
 | Etotal =511.190    grad(E)=68.262     E(BOND)=140.076    E(ANGL)=199.646    |
 | E(IMPR)=53.492     E(VDW )=35.630     E(CDIH)=38.266     E(NOE )=44.079     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05350     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=942.473         E(kin)=422.365       temperature=526.750    |
 | Etotal =520.108    grad(E)=68.286     E(BOND)=140.076    E(ANGL)=199.646    |
 | E(IMPR)=53.492     E(VDW )=44.549     E(CDIH)=38.266     E(NOE )=44.079     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=844.368         E(kin)=374.130       temperature=466.594    |
 | Etotal =470.239    grad(E)=64.874     E(BOND)=124.450    E(ANGL)=188.600    |
 | E(IMPR)=48.251     E(VDW )=34.891     E(CDIH)=29.503     E(NOE )=44.544     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03688     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=852.117         E(kin)=374.130       temperature=466.594    |
 | Etotal =477.987    grad(E)=64.903     E(BOND)=124.450    E(ANGL)=188.600    |
 | E(IMPR)=48.251     E(VDW )=42.639     E(CDIH)=29.503     E(NOE )=44.544     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=758.816         E(kin)=329.367       temperature=410.769    |
 | Etotal =429.449    grad(E)=61.372     E(BOND)=106.332    E(ANGL)=187.051    |
 | E(IMPR)=33.896     E(VDW )=22.752     E(CDIH)=18.924     E(NOE )=60.494     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02692     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=761.902         E(kin)=329.367       temperature=410.769    |
 | Etotal =432.535    grad(E)=61.370     E(BOND)=106.332    E(ANGL)=187.051    |
 | E(IMPR)=33.896     E(VDW )=25.838     E(CDIH)=18.924     E(NOE )=60.494     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=685.890         E(kin)=284.015       temperature=354.207    |
 | Etotal =401.875    grad(E)=57.875     E(BOND)=107.653    E(ANGL)=162.710    |
 | E(IMPR)=30.756     E(VDW )=28.301     E(CDIH)=27.057     E(NOE )=45.399     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01202     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=690.268         E(kin)=284.015       temperature=354.207    |
 | Etotal =406.253    grad(E)=57.899     E(BOND)=107.653    E(ANGL)=162.710    |
 | E(IMPR)=30.756     E(VDW )=32.679     E(CDIH)=27.057     E(NOE )=45.399     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=599.508         E(kin)=238.255       temperature=297.138    |
 | Etotal =361.253    grad(E)=55.607     E(BOND)=92.128     E(ANGL)=133.970    |
 | E(IMPR)=34.616     E(VDW )=21.733     E(CDIH)=24.337     E(NOE )=54.469     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990460     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=601.903         E(kin)=238.255       temperature=297.138    |
 | Etotal =363.648    grad(E)=55.607     E(BOND)=92.128     E(ANGL)=133.970    |
 | E(IMPR)=34.616     E(VDW )=24.128     E(CDIH)=24.337     E(NOE )=54.469     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=516.754         E(kin)=201.738       temperature=251.597    |
 | Etotal =315.016    grad(E)=49.945     E(BOND)=70.572     E(ANGL)=117.639    |
 | E(IMPR)=30.419     E(VDW )=15.839     E(CDIH)=26.518     E(NOE )=54.028     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00639     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=517.104         E(kin)=201.738       temperature=251.597    |
 | Etotal =315.366    grad(E)=49.948     E(BOND)=70.572     E(ANGL)=117.639    |
 | E(IMPR)=30.419     E(VDW )=16.190     E(CDIH)=26.518     E(NOE )=54.028     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=440.813         E(kin)=155.768       temperature=194.265    |
 | Etotal =285.045    grad(E)=46.972     E(BOND)=62.887     E(ANGL)=99.991     |
 | E(IMPR)=29.887     E(VDW )=16.388     E(CDIH)=28.619     E(NOE )=47.273     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.971327     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=442.376         E(kin)=155.768       temperature=194.265    |
 | Etotal =286.608    grad(E)=46.996     E(BOND)=62.887     E(ANGL)=99.991     |
 | E(IMPR)=29.887     E(VDW )=17.951     E(CDIH)=28.619     E(NOE )=47.273     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=351.718         E(kin)=124.240       temperature=154.945    |
 | Etotal =227.478    grad(E)=41.223     E(BOND)=44.033     E(ANGL)=72.847     |
 | E(IMPR)=21.099     E(VDW )=11.986     E(CDIH)=23.289     E(NOE )=54.224     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03297     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=352.259         E(kin)=124.240       temperature=154.945    |
 | Etotal =228.019    grad(E)=41.260     E(BOND)=44.033     E(ANGL)=72.847     |
 | E(IMPR)=21.099     E(VDW )=12.527     E(CDIH)=23.289     E(NOE )=54.224     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=272.840         E(kin)=81.026        temperature=101.051    |
 | Etotal =191.814    grad(E)=34.366     E(BOND)=33.695     E(ANGL)=56.845     |
 | E(IMPR)=15.900     E(VDW )=6.267      E(CDIH)=27.604     E(NOE )=51.503     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01051     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =140.480    grad(E)=3.837      E(BOND)=5.683      E(ANGL)=19.367     |
 | E(IMPR)=4.131      E(VDW )=32.288     E(CDIH)=27.886     E(NOE )=51.125     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =134.535    grad(E)=2.184      E(BOND)=5.157      E(ANGL)=19.518     |
 | E(IMPR)=3.263      E(VDW )=29.155     E(CDIH)=26.865     E(NOE )=50.577     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =132.378    grad(E)=1.355      E(BOND)=4.775      E(ANGL)=19.325     |
 | E(IMPR)=3.009      E(VDW )=27.007     E(CDIH)=26.738     E(NOE )=51.524     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =130.939    grad(E)=1.065      E(BOND)=4.626      E(ANGL)=18.827     |
 | E(IMPR)=2.657      E(VDW )=26.385     E(CDIH)=27.761     E(NOE )=50.683     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =130.075    grad(E)=1.131      E(BOND)=4.806      E(ANGL)=18.554     |
 | E(IMPR)=2.514      E(VDW )=26.228     E(CDIH)=28.282     E(NOE )=49.691     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =129.091    grad(E)=1.191      E(BOND)=4.936      E(ANGL)=18.541     |
 | E(IMPR)=2.602      E(VDW )=25.725     E(CDIH)=28.394     E(NOE )=48.893     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0001 -----------------------
 | Etotal =128.173    grad(E)=1.032      E(BOND)=5.010      E(ANGL)=18.700     |
 | E(IMPR)=2.587      E(VDW )=25.146     E(CDIH)=27.915     E(NOE )=48.815     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.365    grad(E)=0.933      E(BOND)=4.711      E(ANGL)=19.012     |
 | E(IMPR)=2.576      E(VDW )=24.837     E(CDIH)=27.611     E(NOE )=48.618     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =126.746    grad(E)=1.008      E(BOND)=4.276      E(ANGL)=18.606     |
 | E(IMPR)=2.481      E(VDW )=25.254     E(CDIH)=27.421     E(NOE )=48.708     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =125.824    grad(E)=0.997      E(BOND)=4.341      E(ANGL)=18.557     |
 | E(IMPR)=2.462      E(VDW )=24.633     E(CDIH)=26.984     E(NOE )=48.846     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =125.082    grad(E)=0.909      E(BOND)=4.156      E(ANGL)=18.412     |
 | E(IMPR)=2.339      E(VDW )=24.200     E(CDIH)=26.523     E(NOE )=49.454     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.456    grad(E)=0.816      E(BOND)=4.100      E(ANGL)=18.250     |
 | E(IMPR)=2.356      E(VDW )=23.903     E(CDIH)=26.139     E(NOE )=49.707     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0001 -----------------------
 | Etotal =124.023    grad(E)=0.755      E(BOND)=4.504      E(ANGL)=18.108     |
 | E(IMPR)=2.286      E(VDW )=24.088     E(CDIH)=25.985     E(NOE )=49.054     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.460    grad(E)=0.908      E(BOND)=4.391      E(ANGL)=18.120     |
 | E(IMPR)=2.369      E(VDW )=23.913     E(CDIH)=25.529     E(NOE )=49.136     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.011    grad(E)=0.655      E(BOND)=4.293      E(ANGL)=18.066     |
 | E(IMPR)=2.361      E(VDW )=23.752     E(CDIH)=25.371     E(NOE )=49.169     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.652    grad(E)=0.869      E(BOND)=4.219      E(ANGL)=18.286     |
 | E(IMPR)=2.346      E(VDW )=23.314     E(CDIH)=25.021     E(NOE )=49.466     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =122.429    grad(E)=0.457      E(BOND)=4.157      E(ANGL)=18.320     |
 | E(IMPR)=2.435      E(VDW )=22.778     E(CDIH)=24.890     E(NOE )=49.849     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.305    grad(E)=0.468      E(BOND)=4.169      E(ANGL)=18.228     |
 | E(IMPR)=2.424      E(VDW )=22.728     E(CDIH)=24.952     E(NOE )=49.803     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.097    grad(E)=0.474      E(BOND)=4.196      E(ANGL)=17.829     |
 | E(IMPR)=2.384      E(VDW )=22.550     E(CDIH)=25.058     E(NOE )=50.079     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.879    grad(E)=0.512      E(BOND)=4.311      E(ANGL)=17.633     |
 | E(IMPR)=2.360      E(VDW )=22.459     E(CDIH)=25.037     E(NOE )=50.079     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.731    grad(E)=0.465      E(BOND)=4.296      E(ANGL)=17.462     |
 | E(IMPR)=2.309      E(VDW )=22.506     E(CDIH)=24.922     E(NOE )=50.236     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.557    grad(E)=0.482      E(BOND)=4.187      E(ANGL)=17.485     |
 | E(IMPR)=2.324      E(VDW )=22.287     E(CDIH)=24.894     E(NOE )=50.381     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.364    grad(E)=0.594      E(BOND)=4.144      E(ANGL)=17.754     |
 | E(IMPR)=2.320      E(VDW )=21.913     E(CDIH)=24.806     E(NOE )=50.428     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.008    grad(E)=0.669      E(BOND)=4.116      E(ANGL)=18.037     |
 | E(IMPR)=2.282      E(VDW )=21.587     E(CDIH)=24.757     E(NOE )=50.229     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.635    grad(E)=0.726      E(BOND)=4.100      E(ANGL)=18.009     |
 | E(IMPR)=2.308      E(VDW )=21.395     E(CDIH)=24.923     E(NOE )=49.900     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.322    grad(E)=0.454      E(BOND)=4.065      E(ANGL)=17.728     |
 | E(IMPR)=2.333      E(VDW )=21.295     E(CDIH)=24.785     E(NOE )=50.115     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.151    grad(E)=0.442      E(BOND)=4.155      E(ANGL)=17.611     |
 | E(IMPR)=2.311      E(VDW )=21.253     E(CDIH)=24.753     E(NOE )=50.068     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.996    grad(E)=0.309      E(BOND)=4.265      E(ANGL)=17.550     |
 | E(IMPR)=2.266      E(VDW )=21.150     E(CDIH)=24.663     E(NOE )=50.101     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.859    grad(E)=0.323      E(BOND)=4.243      E(ANGL)=17.496     |
 | E(IMPR)=2.271      E(VDW )=21.097     E(CDIH)=24.477     E(NOE )=50.275     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.676    grad(E)=0.464      E(BOND)=4.212      E(ANGL)=17.677     |
 | E(IMPR)=2.279      E(VDW )=21.068     E(CDIH)=24.429     E(NOE )=50.011     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.514    grad(E)=0.404      E(BOND)=4.081      E(ANGL)=17.673     |
 | E(IMPR)=2.287      E(VDW )=21.098     E(CDIH)=24.267     E(NOE )=50.109     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.407    grad(E)=0.406      E(BOND)=4.049      E(ANGL)=17.653     |
 | E(IMPR)=2.276      E(VDW )=21.067     E(CDIH)=24.016     E(NOE )=50.345     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.327    grad(E)=0.233      E(BOND)=4.077      E(ANGL)=17.576     |
 | E(IMPR)=2.264      E(VDW )=21.152     E(CDIH)=24.057     E(NOE )=50.201     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.276    grad(E)=0.171      E(BOND)=4.099      E(ANGL)=17.597     |
 | E(IMPR)=2.274      E(VDW )=20.985     E(CDIH)=24.152     E(NOE )=50.169     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.219    grad(E)=0.300      E(BOND)=4.121      E(ANGL)=17.515     |
 | E(IMPR)=2.268      E(VDW )=20.914     E(CDIH)=24.300     E(NOE )=50.100     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.121    grad(E)=0.359      E(BOND)=4.108      E(ANGL)=17.579     |
 | E(IMPR)=2.283      E(VDW )=20.831     E(CDIH)=24.489     E(NOE )=49.830     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.022    grad(E)=0.364      E(BOND)=3.984      E(ANGL)=17.564     |
 | E(IMPR)=2.305      E(VDW )=20.732     E(CDIH)=24.613     E(NOE )=49.823     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.890    grad(E)=0.353      E(BOND)=3.936      E(ANGL)=17.628     |
 | E(IMPR)=2.299      E(VDW )=20.684     E(CDIH)=24.448     E(NOE )=49.895     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.731    grad(E)=0.398      E(BOND)=3.937      E(ANGL)=17.874     |
 | E(IMPR)=2.312      E(VDW )=20.516     E(CDIH)=24.389     E(NOE )=49.702     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.619    grad(E)=0.358      E(BOND)=3.954      E(ANGL)=17.994     |
 | E(IMPR)=2.363      E(VDW )=20.406     E(CDIH)=24.416     E(NOE )=49.485     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   5.892 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -0.892  E(NOE)=  32.109

 NOEPRI: RMS diff. =   0.073,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.073,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.734431E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -49.828  Energy=    0.032 C=    1.000 Equil=  -70.065 Delta=  -10.237
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
      7    SER  N   
 Dihedral=  166.130  Energy=    0.023 C=    1.000 Equil=  147.356 Delta=   -8.774
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=   -7.694  Energy=    0.060 C=    1.000 Equil=  -31.762 Delta=  -14.068
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   4.086
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    4.08637     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.381276E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.488
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.488051     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.329
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.329380     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_16.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_16.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  595213704.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.12344     -0.29284      0.21478
         ang. mom. [amu A/ps]  :  -7821.51392 -21452.46150-136158.08626
         kin. ener. [Kcal/mol] :      4.72937
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1559.411        E(kin)=779.883       temperature=972.627    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1964.952        E(kin)=840.455       temperature=1048.168   |
 | Etotal =1124.497   grad(E)=58.067     E(BOND)=248.783    E(ANGL)=332.065    |
 | E(IMPR)=87.496     E(VDW )=10.994     E(CDIH)=132.630    E(NOE )=312.530    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1820.631        E(kin)=798.984       temperature=996.449    |
 | Etotal =1021.647   grad(E)=60.388     E(BOND)=200.974    E(ANGL)=369.090    |
 | E(IMPR)=102.293    E(VDW )=14.308     E(CDIH)=99.676     E(NOE )=235.305    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1799.344        E(kin)=803.117       temperature=1001.603   |
 | Etotal =996.226    grad(E)=58.027     E(BOND)=226.358    E(ANGL)=344.538    |
 | E(IMPR)=107.508    E(VDW )=15.717     E(CDIH)=85.572     E(NOE )=216.532    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1733.640        E(kin)=809.747       temperature=1009.871   |
 | Etotal =923.893    grad(E)=59.781     E(BOND)=222.492    E(ANGL)=319.602    |
 | E(IMPR)=73.551     E(VDW )=15.392     E(CDIH)=83.172     E(NOE )=209.685    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1674.965        E(kin)=823.399       temperature=1026.897   |
 | Etotal =851.567    grad(E)=55.224     E(BOND)=180.123    E(ANGL)=279.692    |
 | E(IMPR)=83.143     E(VDW )=14.867     E(CDIH)=84.082     E(NOE )=209.660    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1698.383        E(kin)=815.700       temperature=1017.296   |
 | Etotal =882.684    grad(E)=55.357     E(BOND)=186.513    E(ANGL)=364.617    |
 | E(IMPR)=82.613     E(VDW )=17.324     E(CDIH)=77.997     E(NOE )=153.620    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1678.921        E(kin)=838.618       temperature=1045.878   |
 | Etotal =840.303    grad(E)=54.425     E(BOND)=193.057    E(ANGL)=314.398    |
 | E(IMPR)=87.933     E(VDW )=16.595     E(CDIH)=83.923     E(NOE )=144.397    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1626.516        E(kin)=794.745       temperature=991.162    |
 | Etotal =831.770    grad(E)=55.916     E(BOND)=193.315    E(ANGL)=337.030    |
 | E(IMPR)=87.757     E(VDW )=17.416     E(CDIH)=73.033     E(NOE )=123.219    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1655.520        E(kin)=842.061       temperature=1050.171   |
 | Etotal =813.460    grad(E)=56.091     E(BOND)=200.582    E(ANGL)=373.324    |
 | E(IMPR)=90.445     E(VDW )=19.899     E(CDIH)=78.242     E(NOE )=50.968     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1521.885        E(kin)=822.843       temperature=1026.205   |
 | Etotal =699.042    grad(E)=55.945     E(BOND)=172.363    E(ANGL)=298.427    |
 | E(IMPR)=83.442     E(VDW )=19.376     E(CDIH)=86.162     E(NOE )=39.273     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1487.921        E(kin)=801.787       temperature=999.945    |
 | Etotal =686.134    grad(E)=52.052     E(BOND)=166.961    E(ANGL)=295.570    |
 | E(IMPR)=79.726     E(VDW )=22.779     E(CDIH)=73.942     E(NOE )=47.157     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1522.131        E(kin)=806.470       temperature=1005.785   |
 | Etotal =715.661    grad(E)=51.316     E(BOND)=182.330    E(ANGL)=310.550    |
 | E(IMPR)=84.094     E(VDW )=25.201     E(CDIH)=74.686     E(NOE )=38.800     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1509.242        E(kin)=801.996       temperature=1000.205   |
 | Etotal =707.246    grad(E)=53.981     E(BOND)=193.810    E(ANGL)=308.627    |
 | E(IMPR)=75.289     E(VDW )=24.244     E(CDIH)=74.526     E(NOE )=30.750     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1541.917        E(kin)=806.913       temperature=1006.337   |
 | Etotal =735.004    grad(E)=52.836     E(BOND)=184.488    E(ANGL)=333.103    |
 | E(IMPR)=67.480     E(VDW )=20.529     E(CDIH)=85.692     E(NOE )=43.711     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1506.880        E(kin)=793.164       temperature=989.190    |
 | Etotal =713.717    grad(E)=53.947     E(BOND)=177.700    E(ANGL)=346.486    |
 | E(IMPR)=52.972     E(VDW )=16.042     E(CDIH)=76.921     E(NOE )=43.595     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1513.694        E(kin)=805.631       temperature=1004.739   |
 | Etotal =708.062    grad(E)=53.447     E(BOND)=183.767    E(ANGL)=290.964    |
 | E(IMPR)=73.135     E(VDW )=15.059     E(CDIH)=87.783     E(NOE )=57.355     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1502.939        E(kin)=796.770       temperature=993.687    |
 | Etotal =706.169    grad(E)=53.465     E(BOND)=179.012    E(ANGL)=311.426    |
 | E(IMPR)=65.777     E(VDW )=16.634     E(CDIH)=96.008     E(NOE )=37.312     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1549.038        E(kin)=777.183       temperature=969.260    |
 | Etotal =771.855    grad(E)=54.958     E(BOND)=200.171    E(ANGL)=338.723    |
 | E(IMPR)=80.983     E(VDW )=18.489     E(CDIH)=84.372     E(NOE )=49.117     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1589.496        E(kin)=776.127       temperature=967.942    |
 | Etotal =813.369    grad(E)=53.917     E(BOND)=183.367    E(ANGL)=365.844    |
 | E(IMPR)=112.197    E(VDW )=26.479     E(CDIH)=62.315     E(NOE )=63.167     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1650.064        E(kin)=773.541       temperature=964.717    |
 | Etotal =876.523    grad(E)=57.413     E(BOND)=247.001    E(ANGL)=392.927    |
 | E(IMPR)=103.442    E(VDW )=27.306     E(CDIH)=62.000     E(NOE )=43.847     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1545.401        E(kin)=788.761       temperature=983.699    |
 | Etotal =756.641    grad(E)=56.023     E(BOND)=204.829    E(ANGL)=329.573    |
 | E(IMPR)=78.924     E(VDW )=21.382     E(CDIH)=70.623     E(NOE )=51.310     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1494.313        E(kin)=796.756       temperature=993.670    |
 | Etotal =697.557    grad(E)=54.735     E(BOND)=199.084    E(ANGL)=301.574    |
 | E(IMPR)=86.544     E(VDW )=17.117     E(CDIH)=66.220     E(NOE )=27.018     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1448.735        E(kin)=835.428       temperature=1041.900   |
 | Etotal =613.306    grad(E)=51.064     E(BOND)=171.097    E(ANGL)=263.489    |
 | E(IMPR)=67.974     E(VDW )=17.706     E(CDIH)=69.965     E(NOE )=23.075     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1429.449        E(kin)=814.040       temperature=1015.225   |
 | Etotal =615.409    grad(E)=52.438     E(BOND)=166.273    E(ANGL)=297.540    |
 | E(IMPR)=52.320     E(VDW )=17.247     E(CDIH)=65.722     E(NOE )=16.307     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1512.065        E(kin)=799.801       temperature=997.468    |
 | Etotal =712.264    grad(E)=52.423     E(BOND)=179.585    E(ANGL)=315.628    |
 | E(IMPR)=89.288     E(VDW )=18.373     E(CDIH)=76.742     E(NOE )=32.649     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1510.317        E(kin)=820.357       temperature=1023.104   |
 | Etotal =689.960    grad(E)=54.043     E(BOND)=212.846    E(ANGL)=293.620    |
 | E(IMPR)=63.314     E(VDW )=16.486     E(CDIH)=76.730     E(NOE )=26.964     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1456.788        E(kin)=770.297       temperature=960.672    |
 | Etotal =686.491    grad(E)=55.566     E(BOND)=178.361    E(ANGL)=315.982    |
 | E(IMPR)=82.778     E(VDW )=16.299     E(CDIH)=71.215     E(NOE )=21.857     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1498.416        E(kin)=799.500       temperature=997.092    |
 | Etotal =698.916    grad(E)=54.963     E(BOND)=196.669    E(ANGL)=316.613    |
 | E(IMPR)=74.043     E(VDW )=22.092     E(CDIH)=69.834     E(NOE )=19.664     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1585.659        E(kin)=827.986       temperature=1032.619   |
 | Etotal =757.673    grad(E)=53.172     E(BOND)=198.799    E(ANGL)=339.264    |
 | E(IMPR)=65.042     E(VDW )=28.459     E(CDIH)=100.300    E(NOE )=25.809     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1629.691        E(kin)=816.906       temperature=1018.800   |
 | Etotal =812.785    grad(E)=58.093     E(BOND)=203.448    E(ANGL)=378.490    |
 | E(IMPR)=76.365     E(VDW )=30.605     E(CDIH)=96.384     E(NOE )=27.493     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1609.448        E(kin)=781.992       temperature=975.257    |
 | Etotal =827.456    grad(E)=57.506     E(BOND)=222.629    E(ANGL)=332.864    |
 | E(IMPR)=101.042    E(VDW )=31.640     E(CDIH)=84.953     E(NOE )=54.329     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1666.243        E(kin)=816.499       temperature=1018.292   |
 | Etotal =849.744    grad(E)=55.821     E(BOND)=220.405    E(ANGL)=404.196    |
 | E(IMPR)=88.274     E(VDW )=33.037     E(CDIH)=75.275     E(NOE )=28.557     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1626.874        E(kin)=786.568       temperature=980.965    |
 | Etotal =840.306    grad(E)=59.233     E(BOND)=231.495    E(ANGL)=362.606    |
 | E(IMPR)=100.860    E(VDW )=32.908     E(CDIH)=79.679     E(NOE )=32.759     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1543.140        E(kin)=831.984       temperature=1037.605   |
 | Etotal =711.155    grad(E)=56.924     E(BOND)=194.336    E(ANGL)=296.844    |
 | E(IMPR)=78.852     E(VDW )=31.612     E(CDIH)=75.452     E(NOE )=34.060     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1531.085        E(kin)=798.663       temperature=996.049    |
 | Etotal =732.421    grad(E)=56.642     E(BOND)=180.080    E(ANGL)=337.984    |
 | E(IMPR)=89.394     E(VDW )=30.735     E(CDIH)=62.683     E(NOE )=31.546     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1615.561        E(kin)=768.230       temperature=958.094    |
 | Etotal =847.331    grad(E)=58.165     E(BOND)=238.072    E(ANGL)=372.716    |
 | E(IMPR)=104.285    E(VDW )=31.555     E(CDIH)=75.044     E(NOE )=25.658     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1580.900        E(kin)=779.652       temperature=972.339    |
 | Etotal =801.248    grad(E)=57.718     E(BOND)=212.266    E(ANGL)=373.412    |
 | E(IMPR)=77.928     E(VDW )=30.969     E(CDIH)=73.644     E(NOE )=33.030     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1554.582        E(kin)=840.810       temperature=1048.611   |
 | Etotal =713.773    grad(E)=55.526     E(BOND)=178.605    E(ANGL)=327.932    |
 | E(IMPR)=74.047     E(VDW )=31.675     E(CDIH)=73.632     E(NOE )=27.881     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1537.141        E(kin)=786.869       temperature=981.340    |
 | Etotal =750.272    grad(E)=57.182     E(BOND)=199.317    E(ANGL)=352.608    |
 | E(IMPR)=84.015     E(VDW )=33.972     E(CDIH)=63.292     E(NOE )=17.068     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1570.828        E(kin)=810.414       temperature=1010.703   |
 | Etotal =760.414    grad(E)=56.478     E(BOND)=193.686    E(ANGL)=340.740    |
 | E(IMPR)=111.644    E(VDW )=39.266     E(CDIH)=49.258     E(NOE )=25.821     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1576.903        E(kin)=757.333       temperature=944.504    |
 | Etotal =819.570    grad(E)=59.096     E(BOND)=217.154    E(ANGL)=364.619    |
 | E(IMPR)=102.834    E(VDW )=46.038     E(CDIH)=53.159     E(NOE )=35.765     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1597.345        E(kin)=804.101       temperature=1002.830   |
 | Etotal =793.244    grad(E)=58.100     E(BOND)=200.079    E(ANGL)=360.533    |
 | E(IMPR)=111.781    E(VDW )=44.362     E(CDIH)=50.339     E(NOE )=26.150     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1583.879        E(kin)=809.458       temperature=1009.512   |
 | Etotal =774.421    grad(E)=56.734     E(BOND)=213.129    E(ANGL)=344.930    |
 | E(IMPR)=99.707     E(VDW )=42.152     E(CDIH)=51.813     E(NOE )=22.690     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1569.318        E(kin)=820.508       temperature=1023.292   |
 | Etotal =748.811    grad(E)=55.702     E(BOND)=205.474    E(ANGL)=349.364    |
 | E(IMPR)=65.671     E(VDW )=41.843     E(CDIH)=50.471     E(NOE )=35.988     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1554.349        E(kin)=769.960       temperature=960.251    |
 | Etotal =784.389    grad(E)=56.825     E(BOND)=212.691    E(ANGL)=369.815    |
 | E(IMPR)=96.958     E(VDW )=38.183     E(CDIH)=43.610     E(NOE )=23.132     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1611.518        E(kin)=814.625       temperature=1015.955   |
 | Etotal =796.894    grad(E)=58.683     E(BOND)=227.666    E(ANGL)=370.964    |
 | E(IMPR)=102.001    E(VDW )=40.452     E(CDIH)=41.208     E(NOE )=14.603     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1574.895        E(kin)=813.525       temperature=1014.583   |
 | Etotal =761.370    grad(E)=55.911     E(BOND)=212.380    E(ANGL)=327.851    |
 | E(IMPR)=97.975     E(VDW )=41.985     E(CDIH)=43.744     E(NOE )=37.435     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1565.366        E(kin)=808.258       temperature=1008.015   |
 | Etotal =757.108    grad(E)=57.398     E(BOND)=221.541    E(ANGL)=334.627    |
 | E(IMPR)=93.729     E(VDW )=40.739     E(CDIH)=50.366     E(NOE )=16.106     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1557.246        E(kin)=776.863       temperature=968.861    |
 | Etotal =780.383    grad(E)=59.017     E(BOND)=233.159    E(ANGL)=345.985    |
 | E(IMPR)=101.807    E(VDW )=46.779     E(CDIH)=44.017     E(NOE )=8.635      |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1602.546        E(kin)=796.816       temperature=993.745    |
 | Etotal =805.730    grad(E)=58.058     E(BOND)=209.346    E(ANGL)=363.688    |
 | E(IMPR)=105.497    E(VDW )=45.774     E(CDIH)=44.547     E(NOE )=36.879     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1614.944        E(kin)=831.236       temperature=1036.672   |
 | Etotal =783.708    grad(E)=57.052     E(BOND)=232.377    E(ANGL)=334.502    |
 | E(IMPR)=89.838     E(VDW )=49.416     E(CDIH)=48.383     E(NOE )=29.192     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1597.046        E(kin)=822.345       temperature=1025.584   |
 | Etotal =774.701    grad(E)=57.465     E(BOND)=224.110    E(ANGL)=338.704    |
 | E(IMPR)=92.330     E(VDW )=48.465     E(CDIH)=57.937     E(NOE )=13.155     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1632.551        E(kin)=817.526       temperature=1019.573   |
 | Etotal =815.026    grad(E)=57.571     E(BOND)=247.123    E(ANGL)=358.197    |
 | E(IMPR)=86.808     E(VDW )=51.884     E(CDIH)=53.772     E(NOE )=17.242     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1583.931        E(kin)=778.235       temperature=970.572    |
 | Etotal =805.696    grad(E)=59.342     E(BOND)=244.026    E(ANGL)=337.126    |
 | E(IMPR)=92.119     E(VDW )=56.339     E(CDIH)=48.664     E(NOE )=27.422     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1584.668        E(kin)=819.626       temperature=1022.193   |
 | Etotal =765.042    grad(E)=56.836     E(BOND)=196.074    E(ANGL)=357.369    |
 | E(IMPR)=87.292     E(VDW )=54.208     E(CDIH)=43.934     E(NOE )=26.164     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1642.095        E(kin)=797.415       temperature=994.492    |
 | Etotal =844.679    grad(E)=60.619     E(BOND)=238.695    E(ANGL)=393.033    |
 | E(IMPR)=67.784     E(VDW )=52.777     E(CDIH)=51.519     E(NOE )=40.871     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1596.568        E(kin)=823.118       temperature=1026.548   |
 | Etotal =773.450    grad(E)=57.921     E(BOND)=217.459    E(ANGL)=341.362    |
 | E(IMPR)=73.107     E(VDW )=50.646     E(CDIH)=65.340     E(NOE )=25.536     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1608.924        E(kin)=803.886       temperature=1002.562   |
 | Etotal =805.038    grad(E)=58.990     E(BOND)=246.596    E(ANGL)=349.451    |
 | E(IMPR)=89.244     E(VDW )=47.330     E(CDIH)=55.899     E(NOE )=16.516     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1623.128        E(kin)=791.843       temperature=987.543    |
 | Etotal =831.285    grad(E)=61.158     E(BOND)=218.085    E(ANGL)=404.607    |
 | E(IMPR)=77.989     E(VDW )=43.747     E(CDIH)=70.485     E(NOE )=16.371     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1572.910        E(kin)=823.986       temperature=1027.630   |
 | Etotal =748.924    grad(E)=55.608     E(BOND)=212.611    E(ANGL)=329.698    |
 | E(IMPR)=83.986     E(VDW )=42.078     E(CDIH)=60.317     E(NOE )=20.233     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1582.516        E(kin)=827.394       temperature=1031.881   |
 | Etotal =755.121    grad(E)=57.237     E(BOND)=231.681    E(ANGL)=321.009    |
 | E(IMPR)=90.626     E(VDW )=39.713     E(CDIH)=49.189     E(NOE )=22.904     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1619.268        E(kin)=827.128       temperature=1031.548   |
 | Etotal =792.140    grad(E)=58.132     E(BOND)=223.992    E(ANGL)=366.622    |
 | E(IMPR)=73.417     E(VDW )=37.200     E(CDIH)=54.251     E(NOE )=36.658     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1562.085        E(kin)=795.675       temperature=992.322    |
 | Etotal =766.410    grad(E)=59.429     E(BOND)=241.120    E(ANGL)=334.943    |
 | E(IMPR)=74.100     E(VDW )=36.723     E(CDIH)=46.478     E(NOE )=33.046     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1596.731        E(kin)=799.199       temperature=996.717    |
 | Etotal =797.532    grad(E)=59.818     E(BOND)=251.025    E(ANGL)=329.956    |
 | E(IMPR)=73.534     E(VDW )=38.584     E(CDIH)=60.699     E(NOE )=43.733     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1588.521        E(kin)=789.960       temperature=985.194    |
 | Etotal =798.561    grad(E)=59.883     E(BOND)=234.000    E(ANGL)=366.491    |
 | E(IMPR)=83.019     E(VDW )=35.672     E(CDIH)=55.001     E(NOE )=24.377     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1536.392        E(kin)=776.888       temperature=968.892    |
 | Etotal =759.503    grad(E)=60.494     E(BOND)=242.718    E(ANGL)=366.681    |
 | E(IMPR)=53.939     E(VDW )=31.789     E(CDIH)=40.914     E(NOE )=23.462     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1496.724        E(kin)=800.728       temperature=998.624    |
 | Etotal =695.996    grad(E)=59.012     E(BOND)=224.045    E(ANGL)=318.097    |
 | E(IMPR)=61.618     E(VDW )=28.178     E(CDIH)=44.120     E(NOE )=19.939     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1564.347        E(kin)=773.020       temperature=964.068    |
 | Etotal =791.326    grad(E)=56.916     E(BOND)=215.570    E(ANGL)=359.996    |
 | E(IMPR)=108.487    E(VDW )=27.768     E(CDIH)=53.524     E(NOE )=25.982     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1588.221        E(kin)=842.597       temperature=1050.840   |
 | Etotal =745.624    grad(E)=55.909     E(BOND)=200.638    E(ANGL)=365.621    |
 | E(IMPR)=71.189     E(VDW )=27.569     E(CDIH)=51.912     E(NOE )=28.695     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1620.083        E(kin)=797.990       temperature=995.209    |
 | Etotal =822.093    grad(E)=59.508     E(BOND)=237.971    E(ANGL)=358.318    |
 | E(IMPR)=86.002     E(VDW )=28.750     E(CDIH)=69.874     E(NOE )=41.177     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1598.650        E(kin)=813.015       temperature=1013.947   |
 | Etotal =785.636    grad(E)=60.806     E(BOND)=233.571    E(ANGL)=343.673    |
 | E(IMPR)=82.446     E(VDW )=30.283     E(CDIH)=64.291     E(NOE )=31.372     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1591.017        E(kin)=813.190       temperature=1014.165   |
 | Etotal =777.827    grad(E)=57.387     E(BOND)=228.892    E(ANGL)=355.949    |
 | E(IMPR)=94.034     E(VDW )=34.226     E(CDIH)=50.606     E(NOE )=14.119     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1602.378        E(kin)=817.664       temperature=1019.746   |
 | Etotal =784.713    grad(E)=57.267     E(BOND)=220.476    E(ANGL)=380.643    |
 | E(IMPR)=78.492     E(VDW )=33.361     E(CDIH)=50.240     E(NOE )=21.500     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1590.318        E(kin)=800.692       temperature=998.579    |
 | Etotal =789.626    grad(E)=60.208     E(BOND)=231.297    E(ANGL)=360.262    |
 | E(IMPR)=85.301     E(VDW )=29.853     E(CDIH)=55.856     E(NOE )=27.057     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1598.819        E(kin)=798.308       temperature=995.606    |
 | Etotal =800.510    grad(E)=59.256     E(BOND)=231.711    E(ANGL)=370.195    |
 | E(IMPR)=86.285     E(VDW )=29.408     E(CDIH)=58.925     E(NOE )=23.986     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1607.039        E(kin)=796.369       temperature=993.188    |
 | Etotal =810.670    grad(E)=61.043     E(BOND)=261.746    E(ANGL)=366.167    |
 | E(IMPR)=86.368     E(VDW )=30.636     E(CDIH)=48.506     E(NOE )=17.246     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1608.087        E(kin)=804.274       temperature=1003.047   |
 | Etotal =803.812    grad(E)=61.245     E(BOND)=258.077    E(ANGL)=333.820    |
 | E(IMPR)=99.623     E(VDW )=28.408     E(CDIH)=58.285     E(NOE )=25.599     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1601.216        E(kin)=796.512       temperature=993.366    |
 | Etotal =804.704    grad(E)=61.065     E(BOND)=222.570    E(ANGL)=407.069    |
 | E(IMPR)=68.296     E(VDW )=25.634     E(CDIH)=63.733     E(NOE )=17.402     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1592.491        E(kin)=814.890       temperature=1016.285   |
 | Etotal =777.601    grad(E)=59.842     E(BOND)=220.239    E(ANGL)=345.830    |
 | E(IMPR)=81.778     E(VDW )=27.323     E(CDIH)=72.247     E(NOE )=30.184     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1654.548        E(kin)=824.962       temperature=1028.847   |
 | Etotal =829.586    grad(E)=60.936     E(BOND)=249.697    E(ANGL)=369.858    |
 | E(IMPR)=84.498     E(VDW )=27.760     E(CDIH)=83.762     E(NOE )=14.011     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1630.384        E(kin)=824.674       temperature=1028.488   |
 | Etotal =805.709    grad(E)=58.856     E(BOND)=217.660    E(ANGL)=400.901    |
 | E(IMPR)=58.698     E(VDW )=24.943     E(CDIH)=78.350     E(NOE )=25.157     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1592.559        E(kin)=812.681       temperature=1013.531   |
 | Etotal =779.878    grad(E)=60.083     E(BOND)=239.958    E(ANGL)=365.124    |
 | E(IMPR)=64.130     E(VDW )=22.355     E(CDIH)=65.881     E(NOE )=22.430     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1576.762        E(kin)=756.347       temperature=943.274    |
 | Etotal =820.415    grad(E)=61.554     E(BOND)=268.739    E(ANGL)=370.146    |
 | E(IMPR)=70.137     E(VDW )=20.188     E(CDIH)=61.769     E(NOE )=29.436     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1613.123        E(kin)=848.948       temperature=1058.761   |
 | Etotal =764.175    grad(E)=60.863     E(BOND)=224.169    E(ANGL)=346.698    |
 | E(IMPR)=94.426     E(VDW )=18.956     E(CDIH)=60.056     E(NOE )=19.870     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1596.280        E(kin)=802.782       temperature=1001.186   |
 | Etotal =793.498    grad(E)=59.588     E(BOND)=229.364    E(ANGL)=380.621    |
 | E(IMPR)=76.446     E(VDW )=17.789     E(CDIH)=61.073     E(NOE )=28.205     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1601.382        E(kin)=814.090       temperature=1015.288   |
 | Etotal =787.292    grad(E)=59.140     E(BOND)=220.797    E(ANGL)=388.393    |
 | E(IMPR)=81.312     E(VDW )=17.328     E(CDIH)=59.497     E(NOE )=19.964     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1574.456        E(kin)=847.037       temperature=1056.377   |
 | Etotal =727.420    grad(E)=57.587     E(BOND)=217.024    E(ANGL)=351.535    |
 | E(IMPR)=67.611     E(VDW )=15.819     E(CDIH)=54.237     E(NOE )=21.194     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1592.983        E(kin)=740.453       temperature=923.452    |
 | Etotal =852.530    grad(E)=63.310     E(BOND)=247.722    E(ANGL)=413.040    |
 | E(IMPR)=102.578    E(VDW )=15.536     E(CDIH)=54.679     E(NOE )=18.975     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1618.762        E(kin)=812.118       temperature=1012.829   |
 | Etotal =806.644    grad(E)=59.337     E(BOND)=232.279    E(ANGL)=359.192    |
 | E(IMPR)=117.368    E(VDW )=17.228     E(CDIH)=54.017     E(NOE )=26.559     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1612.874        E(kin)=824.724       temperature=1028.550   |
 | Etotal =788.150    grad(E)=62.148     E(BOND)=258.823    E(ANGL)=362.731    |
 | E(IMPR)=85.555     E(VDW )=17.123     E(CDIH)=43.192     E(NOE )=20.726     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1589.892        E(kin)=828.903       temperature=1033.761   |
 | Etotal =760.989    grad(E)=59.517     E(BOND)=217.473    E(ANGL)=380.293    |
 | E(IMPR)=70.843     E(VDW )=17.374     E(CDIH)=55.079     E(NOE )=19.928     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1616.945        E(kin)=807.025       temperature=1006.477   |
 | Etotal =809.920    grad(E)=63.178     E(BOND)=230.602    E(ANGL)=383.160    |
 | E(IMPR)=81.555     E(VDW )=17.887     E(CDIH)=65.399     E(NOE )=31.317     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1601.216        E(kin)=817.709       temperature=1019.802   |
 | Etotal =783.507    grad(E)=62.030     E(BOND)=244.559    E(ANGL)=358.833    |
 | E(IMPR)=80.669     E(VDW )=17.840     E(CDIH)=65.021     E(NOE )=16.585     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1618.912        E(kin)=777.416       temperature=969.550    |
 | Etotal =841.496    grad(E)=63.358     E(BOND)=268.149    E(ANGL)=392.869    |
 | E(IMPR)=84.170     E(VDW )=17.279     E(CDIH)=55.663     E(NOE )=23.367     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1635.904        E(kin)=825.306       temperature=1029.276   |
 | Etotal =810.598    grad(E)=61.995     E(BOND)=232.364    E(ANGL)=375.855    |
 | E(IMPR)=107.933    E(VDW )=16.683     E(CDIH)=51.164     E(NOE )=26.598     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1595.903        E(kin)=853.503       temperature=1064.442   |
 | Etotal =742.400    grad(E)=59.363     E(BOND)=225.905    E(ANGL)=331.462    |
 | E(IMPR)=101.358    E(VDW )=15.739     E(CDIH)=50.347     E(NOE )=17.588     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1592.420        E(kin)=802.002       temperature=1000.213   |
 | Etotal =790.417    grad(E)=61.458     E(BOND)=241.920    E(ANGL)=389.523    |
 | E(IMPR)=85.115     E(VDW )=13.534     E(CDIH)=44.364     E(NOE )=15.961     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1574.947        E(kin)=761.735       temperature=949.994    |
 | Etotal =813.212    grad(E)=61.651     E(BOND)=257.213    E(ANGL)=384.003    |
 | E(IMPR)=91.419     E(VDW )=14.957     E(CDIH)=48.634     E(NOE )=16.984     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1611.415        E(kin)=787.907       temperature=982.634    |
 | Etotal =823.508    grad(E)=62.508     E(BOND)=250.703    E(ANGL)=388.268    |
 | E(IMPR)=89.083     E(VDW )=16.163     E(CDIH)=48.949     E(NOE )=30.341     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1608.920        E(kin)=793.021       temperature=989.012    |
 | Etotal =815.899    grad(E)=61.495     E(BOND)=234.241    E(ANGL)=404.322    |
 | E(IMPR)=91.076     E(VDW )=15.988     E(CDIH)=44.944     E(NOE )=25.329     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1595.254        E(kin)=793.750       temperature=989.921    |
 | Etotal =801.504    grad(E)=63.154     E(BOND)=235.690    E(ANGL)=395.998    |
 | E(IMPR)=81.139     E(VDW )=16.794     E(CDIH)=43.354     E(NOE )=28.528     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1588.414        E(kin)=806.292       temperature=1005.563   |
 | Etotal =782.122    grad(E)=60.281     E(BOND)=237.794    E(ANGL)=359.502    |
 | E(IMPR)=90.848     E(VDW )=15.995     E(CDIH)=51.704     E(NOE )=26.279     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1590.475        E(kin)=752.331       temperature=938.265    |
 | Etotal =838.145    grad(E)=62.279     E(BOND)=265.019    E(ANGL)=389.322    |
 | E(IMPR)=99.513     E(VDW )=17.593     E(CDIH)=56.669     E(NOE )=10.027     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1621.625        E(kin)=853.299       temperature=1064.187   |
 | Etotal =768.327    grad(E)=56.584     E(BOND)=220.170    E(ANGL)=369.851    |
 | E(IMPR)=82.198     E(VDW )=17.367     E(CDIH)=62.880     E(NOE )=15.860     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1595.227        E(kin)=822.602       temperature=1025.903   |
 | Etotal =772.625    grad(E)=60.283     E(BOND)=252.862    E(ANGL)=340.787    |
 | E(IMPR)=85.603     E(VDW )=16.978     E(CDIH)=61.415     E(NOE )=14.981     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1596.342        E(kin)=797.039       temperature=994.023    |
 | Etotal =799.303    grad(E)=62.300     E(BOND)=241.290    E(ANGL)=348.928    |
 | E(IMPR)=87.766     E(VDW )=15.635     E(CDIH)=70.501     E(NOE )=35.184     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1603.758        E(kin)=808.913       temperature=1008.832   |
 | Etotal =794.845    grad(E)=60.161     E(BOND)=261.700    E(ANGL)=345.391    |
 | E(IMPR)=85.817     E(VDW )=14.443     E(CDIH)=61.007     E(NOE )=26.487     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1592.335        E(kin)=818.254       temperature=1020.481   |
 | Etotal =774.081    grad(E)=60.815     E(BOND)=249.284    E(ANGL)=365.793    |
 | E(IMPR)=64.138     E(VDW )=15.803     E(CDIH)=68.839     E(NOE )=10.225     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1623.196        E(kin)=780.900       temperature=973.895    |
 | Etotal =842.296    grad(E)=63.066     E(BOND)=268.382    E(ANGL)=371.984    |
 | E(IMPR)=103.254    E(VDW )=16.881     E(CDIH)=67.853     E(NOE )=13.942     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1638.096        E(kin)=816.751       temperature=1018.606   |
 | Etotal =821.346    grad(E)=60.002     E(BOND)=238.419    E(ANGL)=379.234    |
 | E(IMPR)=95.123     E(VDW )=16.504     E(CDIH)=65.565     E(NOE )=26.500     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1625.480        E(kin)=796.715       temperature=993.618    |
 | Etotal =828.765    grad(E)=59.076     E(BOND)=249.432    E(ANGL)=398.791    |
 | E(IMPR)=70.215     E(VDW )=17.327     E(CDIH)=63.400     E(NOE )=29.601     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1598.888        E(kin)=782.011       temperature=975.281    |
 | Etotal =816.877    grad(E)=61.610     E(BOND)=234.003    E(ANGL)=398.217    |
 | E(IMPR)=89.987     E(VDW )=17.753     E(CDIH)=52.500     E(NOE )=24.417     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1606.068        E(kin)=798.052       temperature=995.286    |
 | Etotal =808.016    grad(E)=61.790     E(BOND)=249.463    E(ANGL)=368.219    |
 | E(IMPR)=88.627     E(VDW )=19.649     E(CDIH)=55.155     E(NOE )=26.905     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1617.361        E(kin)=821.263       temperature=1024.233   |
 | Etotal =796.098    grad(E)=59.371     E(BOND)=250.046    E(ANGL)=352.161    |
 | E(IMPR)=87.238     E(VDW )=19.481     E(CDIH)=61.436     E(NOE )=25.735     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1637.742        E(kin)=805.749       temperature=1004.885   |
 | Etotal =831.993    grad(E)=62.878     E(BOND)=272.195    E(ANGL)=372.683    |
 | E(IMPR)=86.877     E(VDW )=21.363     E(CDIH)=59.741     E(NOE )=19.135     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1630.586        E(kin)=764.511       temperature=953.456    |
 | Etotal =866.075    grad(E)=61.208     E(BOND)=275.888    E(ANGL)=409.487    |
 | E(IMPR)=86.807     E(VDW )=22.155     E(CDIH)=59.426     E(NOE )=12.313     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1622.491        E(kin)=830.656       temperature=1035.948   |
 | Etotal =791.835    grad(E)=59.824     E(BOND)=234.628    E(ANGL)=381.461    |
 | E(IMPR)=72.127     E(VDW )=22.745     E(CDIH)=62.703     E(NOE )=18.171     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1604.374        E(kin)=828.972       temperature=1033.848   |
 | Etotal =775.402    grad(E)=62.642     E(BOND)=248.274    E(ANGL)=374.202    |
 | E(IMPR)=68.243     E(VDW )=23.869     E(CDIH)=51.186     E(NOE )=9.628      |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1647.078        E(kin)=813.789       temperature=1014.913   |
 | Etotal =833.289    grad(E)=60.321     E(BOND)=258.484    E(ANGL)=383.405    |
 | E(IMPR)=92.526     E(VDW )=23.339     E(CDIH)=62.403     E(NOE )=13.131     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1628.124        E(kin)=817.124       temperature=1019.072   |
 | Etotal =811.000    grad(E)=61.512     E(BOND)=234.083    E(ANGL)=402.796    |
 | E(IMPR)=73.283     E(VDW )=23.002     E(CDIH)=66.702     E(NOE )=11.134     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1611.294        E(kin)=812.981       temperature=1013.905   |
 | Etotal =798.313    grad(E)=60.471     E(BOND)=227.181    E(ANGL)=375.980    |
 | E(IMPR)=104.561    E(VDW )=20.322     E(CDIH)=60.078     E(NOE )=10.192     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1616.034        E(kin)=810.225       temperature=1010.468   |
 | Etotal =805.809    grad(E)=63.959     E(BOND)=261.499    E(ANGL)=380.657    |
 | E(IMPR)=68.892     E(VDW )=19.421     E(CDIH)=58.266     E(NOE )=17.074     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1611.868        E(kin)=823.318       temperature=1026.797   |
 | Etotal =788.550    grad(E)=59.662     E(BOND)=235.210    E(ANGL)=367.750    |
 | E(IMPR)=93.864     E(VDW )=17.967     E(CDIH)=55.956     E(NOE )=17.803     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1629.430        E(kin)=801.903       temperature=1000.089   |
 | Etotal =827.526    grad(E)=65.995     E(BOND)=253.642    E(ANGL)=364.138    |
 | E(IMPR)=86.645     E(VDW )=17.698     E(CDIH)=83.596     E(NOE )=21.808     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1637.273        E(kin)=771.481       temperature=962.148    |
 | Etotal =865.793    grad(E)=63.819     E(BOND)=266.082    E(ANGL)=415.851    |
 | E(IMPR)=80.550     E(VDW )=17.016     E(CDIH)=67.211     E(NOE )=19.083     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1614.044        E(kin)=788.997       temperature=983.993    |
 | Etotal =825.047    grad(E)=65.102     E(BOND)=293.534    E(ANGL)=345.881    |
 | E(IMPR)=71.821     E(VDW )=18.266     E(CDIH)=63.974     E(NOE )=31.571     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1612.043        E(kin)=792.567       temperature=988.446    |
 | Etotal =819.476    grad(E)=63.576     E(BOND)=258.342    E(ANGL)=406.759    |
 | E(IMPR)=59.860     E(VDW )=18.271     E(CDIH)=54.961     E(NOE )=21.282     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1642.508        E(kin)=794.114       temperature=990.375    |
 | Etotal =848.394    grad(E)=64.629     E(BOND)=235.255    E(ANGL)=439.281    |
 | E(IMPR)=70.841     E(VDW )=19.306     E(CDIH)=63.266     E(NOE )=20.447     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1671.248        E(kin)=829.835       temperature=1034.925   |
 | Etotal =841.413    grad(E)=65.434     E(BOND)=265.108    E(ANGL)=399.842    |
 | E(IMPR)=75.186     E(VDW )=19.872     E(CDIH)=62.631     E(NOE )=18.774     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1639.638        E(kin)=774.041       temperature=965.341    |
 | Etotal =865.597    grad(E)=67.233     E(BOND)=251.816    E(ANGL)=438.109    |
 | E(IMPR)=70.499     E(VDW )=20.705     E(CDIH)=65.682     E(NOE )=18.787     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1631.868        E(kin)=799.926       temperature=997.624    |
 | Etotal =831.941    grad(E)=64.681     E(BOND)=248.182    E(ANGL)=410.318    |
 | E(IMPR)=68.288     E(VDW )=18.411     E(CDIH)=68.230     E(NOE )=18.513     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1613.577        E(kin)=810.909       temperature=1011.321   |
 | Etotal =802.668    grad(E)=61.572     E(BOND)=243.456    E(ANGL)=394.510    |
 | E(IMPR)=74.608     E(VDW )=17.867     E(CDIH)=66.362     E(NOE )=5.864      |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1611.438        E(kin)=786.299       temperature=980.629    |
 | Etotal =825.139    grad(E)=63.898     E(BOND)=267.676    E(ANGL)=379.288    |
 | E(IMPR)=73.359     E(VDW )=15.459     E(CDIH)=69.336     E(NOE )=20.021     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1651.896        E(kin)=781.791       temperature=975.006    |
 | Etotal =870.105    grad(E)=63.176     E(BOND)=274.716    E(ANGL)=428.192    |
 | E(IMPR)=71.162     E(VDW )=15.417     E(CDIH)=60.896     E(NOE )=19.723     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1626.790        E(kin)=856.434       temperature=1068.098   |
 | Etotal =770.356    grad(E)=62.414     E(BOND)=238.594    E(ANGL)=360.563    |
 | E(IMPR)=74.374     E(VDW )=14.294     E(CDIH)=71.211     E(NOE )=11.319     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1651.391        E(kin)=799.296       temperature=996.838    |
 | Etotal =852.095    grad(E)=65.574     E(BOND)=240.109    E(ANGL)=433.516    |
 | E(IMPR)=67.738     E(VDW )=14.675     E(CDIH)=72.785     E(NOE )=23.270     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1643.086        E(kin)=810.219       temperature=1010.460   |
 | Etotal =832.867    grad(E)=63.333     E(BOND)=269.599    E(ANGL)=379.020    |
 | E(IMPR)=71.925     E(VDW )=16.138     E(CDIH)=77.519     E(NOE )=18.666     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1635.258        E(kin)=802.047       temperature=1000.269   |
 | Etotal =833.211    grad(E)=63.423     E(BOND)=288.766    E(ANGL)=377.988    |
 | E(IMPR)=69.077     E(VDW )=17.100     E(CDIH)=67.417     E(NOE )=12.862     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1607.614        E(kin)=758.013       temperature=945.352    |
 | Etotal =849.601    grad(E)=64.825     E(BOND)=259.793    E(ANGL)=421.379    |
 | E(IMPR)=68.080     E(VDW )=17.122     E(CDIH)=64.735     E(NOE )=18.490     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1606.616        E(kin)=802.884       temperature=1001.313   |
 | Etotal =803.732    grad(E)=63.991     E(BOND)=281.569    E(ANGL)=346.268    |
 | E(IMPR)=69.119     E(VDW )=16.544     E(CDIH)=64.563     E(NOE )=25.670     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1607.056        E(kin)=793.305       temperature=989.366    |
 | Etotal =813.751    grad(E)=63.009     E(BOND)=242.058    E(ANGL)=422.194    |
 | E(IMPR)=64.122     E(VDW )=16.720     E(CDIH)=59.364     E(NOE )=9.293      |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1629.865        E(kin)=796.177       temperature=992.948    |
 | Etotal =833.688    grad(E)=62.481     E(BOND)=244.801    E(ANGL)=421.152    |
 | E(IMPR)=79.943     E(VDW )=17.100     E(CDIH)=56.569     E(NOE )=14.123     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1606.530        E(kin)=860.554       temperature=1073.236   |
 | Etotal =745.976    grad(E)=62.398     E(BOND)=257.013    E(ANGL)=324.356    |
 | E(IMPR)=75.587     E(VDW )=15.818     E(CDIH)=58.947     E(NOE )=14.254     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1575.708        E(kin)=816.635       temperature=1018.462   |
 | Etotal =759.072    grad(E)=64.248     E(BOND)=258.632    E(ANGL)=340.705    |
 | E(IMPR)=78.585     E(VDW )=15.829     E(CDIH)=56.461     E(NOE )=8.860      |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1581.734        E(kin)=771.242       temperature=961.851    |
 | Etotal =810.492    grad(E)=63.675     E(BOND)=253.775    E(ANGL)=389.255    |
 | E(IMPR)=89.748     E(VDW )=15.156     E(CDIH)=52.364     E(NOE )=10.194     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1599.612        E(kin)=807.584       temperature=1007.174   |
 | Etotal =792.028    grad(E)=63.084     E(BOND)=253.267    E(ANGL)=363.807    |
 | E(IMPR)=86.825     E(VDW )=15.084     E(CDIH)=59.741     E(NOE )=13.303     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1618.498        E(kin)=833.111       temperature=1039.011   |
 | Etotal =785.386    grad(E)=63.481     E(BOND)=244.975    E(ANGL)=371.267    |
 | E(IMPR)=66.495     E(VDW )=14.891     E(CDIH)=57.432     E(NOE )=30.326     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1628.343        E(kin)=816.202       temperature=1017.922   |
 | Etotal =812.141    grad(E)=65.494     E(BOND)=233.318    E(ANGL)=411.870    |
 | E(IMPR)=84.289     E(VDW )=15.586     E(CDIH)=46.121     E(NOE )=20.958     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1616.132        E(kin)=817.628       temperature=1019.700   |
 | Etotal =798.504    grad(E)=65.310     E(BOND)=279.532    E(ANGL)=357.286    |
 | E(IMPR)=58.564     E(VDW )=16.413     E(CDIH)=58.908     E(NOE )=27.800     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1629.973        E(kin)=786.138       temperature=980.428    |
 | Etotal =843.835    grad(E)=65.459     E(BOND)=267.346    E(ANGL)=400.904    |
 | E(IMPR)=83.781     E(VDW )=17.137     E(CDIH)=60.953     E(NOE )=13.714     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1616.683        E(kin)=791.736       temperature=987.410    |
 | Etotal =824.947    grad(E)=63.548     E(BOND)=256.273    E(ANGL)=399.023    |
 | E(IMPR)=76.845     E(VDW )=17.891     E(CDIH)=62.253     E(NOE )=12.662     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1615.866        E(kin)=807.620       temperature=1007.219   |
 | Etotal =808.245    grad(E)=64.183     E(BOND)=227.300    E(ANGL)=413.375    |
 | E(IMPR)=66.964     E(VDW )=18.868     E(CDIH)=62.821     E(NOE )=18.917     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1647.476        E(kin)=780.942       temperature=973.948    |
 | Etotal =866.533    grad(E)=67.664     E(BOND)=283.707    E(ANGL)=407.468    |
 | E(IMPR)=74.025     E(VDW )=19.671     E(CDIH)=57.896     E(NOE )=23.767     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1609.500        E(kin)=817.204       temperature=1019.171   |
 | Etotal =792.297    grad(E)=62.563     E(BOND)=283.068    E(ANGL)=340.079    |
 | E(IMPR)=65.103     E(VDW )=19.572     E(CDIH)=47.358     E(NOE )=37.116     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1598.332        E(kin)=783.614       temperature=977.280    |
 | Etotal =814.718    grad(E)=66.149     E(BOND)=270.759    E(ANGL)=398.596    |
 | E(IMPR)=71.735     E(VDW )=19.735     E(CDIH)=42.446     E(NOE )=11.448     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1596.289        E(kin)=783.194       temperature=976.756    |
 | Etotal =813.095    grad(E)=65.628     E(BOND)=241.492    E(ANGL)=379.919    |
 | E(IMPR)=103.099    E(VDW )=19.648     E(CDIH)=47.080     E(NOE )=21.856     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1603.791        E(kin)=813.894       temperature=1015.043   |
 | Etotal =789.898    grad(E)=63.383     E(BOND)=262.005    E(ANGL)=371.264    |
 | E(IMPR)=74.304     E(VDW )=21.062     E(CDIH)=42.177     E(NOE )=19.085     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1642.286        E(kin)=788.621       temperature=983.524    |
 | Etotal =853.665    grad(E)=69.640     E(BOND)=286.008    E(ANGL)=398.253    |
 | E(IMPR)=83.042     E(VDW )=22.799     E(CDIH)=51.468     E(NOE )=12.094     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1615.257        E(kin)=825.017       temperature=1028.916   |
 | Etotal =790.239    grad(E)=64.416     E(BOND)=265.635    E(ANGL)=337.353    |
 | E(IMPR)=93.657     E(VDW )=20.896     E(CDIH)=56.400     E(NOE )=16.299     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1624.687        E(kin)=782.947       temperature=976.448    |
 | Etotal =841.740    grad(E)=64.701     E(BOND)=256.807    E(ANGL)=407.347    |
 | E(IMPR)=95.735     E(VDW )=21.739     E(CDIH)=46.839     E(NOE )=13.273     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1590.729        E(kin)=817.939       temperature=1020.088   |
 | Etotal =772.790    grad(E)=64.455     E(BOND)=262.154    E(ANGL)=359.476    |
 | E(IMPR)=74.208     E(VDW )=21.328     E(CDIH)=43.990     E(NOE )=11.633     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1596.469        E(kin)=793.795       temperature=989.977    |
 | Etotal =802.675    grad(E)=64.434     E(BOND)=284.243    E(ANGL)=354.716    |
 | E(IMPR)=75.643     E(VDW )=21.913     E(CDIH)=44.621     E(NOE )=21.538     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1607.941        E(kin)=803.681       temperature=1002.307   |
 | Etotal =804.259    grad(E)=65.054     E(BOND)=276.028    E(ANGL)=360.538    |
 | E(IMPR)=71.662     E(VDW )=21.186     E(CDIH)=45.490     E(NOE )=29.355     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1607.510        E(kin)=836.210       temperature=1042.875   |
 | Etotal =771.299    grad(E)=65.127     E(BOND)=278.308    E(ANGL)=331.216    |
 | E(IMPR)=79.097     E(VDW )=20.124     E(CDIH)=44.593     E(NOE )=17.961     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1595.085        E(kin)=817.283       temperature=1019.270   |
 | Etotal =777.802    grad(E)=64.638     E(BOND)=222.370    E(ANGL)=411.622    |
 | E(IMPR)=68.984     E(VDW )=17.905     E(CDIH)=48.192     E(NOE )=8.728      |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1593.532        E(kin)=787.925       temperature=982.657    |
 | Etotal =805.607    grad(E)=65.698     E(BOND)=279.939    E(ANGL)=354.737    |
 | E(IMPR)=90.598     E(VDW )=16.533     E(CDIH)=55.969     E(NOE )=7.831      |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1601.010        E(kin)=810.389       temperature=1010.673   |
 | Etotal =790.620    grad(E)=65.623     E(BOND)=267.751    E(ANGL)=373.420    |
 | E(IMPR)=70.211     E(VDW )=16.270     E(CDIH)=51.123     E(NOE )=11.846     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1592.021        E(kin)=810.866       temperature=1011.267   |
 | Etotal =781.156    grad(E)=65.269     E(BOND)=272.685    E(ANGL)=377.662    |
 | E(IMPR)=65.087     E(VDW )=16.967     E(CDIH)=41.732     E(NOE )=7.022      |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1582.589        E(kin)=818.858       temperature=1021.235   |
 | Etotal =763.731    grad(E)=60.708     E(BOND)=222.487    E(ANGL)=371.992    |
 | E(IMPR)=86.373     E(VDW )=17.908     E(CDIH)=43.492     E(NOE )=21.479     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1585.575        E(kin)=821.139       temperature=1024.079   |
 | Etotal =764.436    grad(E)=63.638     E(BOND)=251.086    E(ANGL)=371.375    |
 | E(IMPR)=63.389     E(VDW )=19.351     E(CDIH)=40.727     E(NOE )=18.508     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1596.382        E(kin)=788.894       temperature=983.865    |
 | Etotal =807.488    grad(E)=65.027     E(BOND)=276.538    E(ANGL)=359.537    |
 | E(IMPR)=87.059     E(VDW )=20.575     E(CDIH)=38.257     E(NOE )=25.521     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1624.965        E(kin)=811.738       temperature=1012.355   |
 | Etotal =813.227    grad(E)=65.977     E(BOND)=274.986    E(ANGL)=390.043    |
 | E(IMPR)=71.342     E(VDW )=21.697     E(CDIH)=42.491     E(NOE )=12.667     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1608.535        E(kin)=829.568       temperature=1034.592   |
 | Etotal =778.967    grad(E)=65.349     E(BOND)=266.803    E(ANGL)=361.874    |
 | E(IMPR)=69.290     E(VDW )=22.467     E(CDIH)=35.894     E(NOE )=22.638     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1608.567        E(kin)=806.014       temperature=1005.217   |
 | Etotal =802.553    grad(E)=66.107     E(BOND)=269.362    E(ANGL)=354.133    |
 | E(IMPR)=87.262     E(VDW )=22.745     E(CDIH)=34.386     E(NOE )=34.665     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1619.489        E(kin)=812.199       temperature=1012.929   |
 | Etotal =807.290    grad(E)=66.186     E(BOND)=286.797    E(ANGL)=349.844    |
 | E(IMPR)=88.291     E(VDW )=22.546     E(CDIH)=37.029     E(NOE )=22.783     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1615.265        E(kin)=805.849       temperature=1005.010   |
 | Etotal =809.416    grad(E)=67.665     E(BOND)=290.628    E(ANGL)=354.379    |
 | E(IMPR)=71.675     E(VDW )=23.365     E(CDIH)=35.608     E(NOE )=33.760     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1617.790        E(kin)=785.546       temperature=979.689    |
 | Etotal =832.244    grad(E)=70.394     E(BOND)=318.185    E(ANGL)=363.282    |
 | E(IMPR)=61.893     E(VDW )=22.666     E(CDIH)=40.516     E(NOE )=25.702     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1608.590        E(kin)=756.134       temperature=943.008    |
 | Etotal =852.456    grad(E)=70.627     E(BOND)=319.936    E(ANGL)=382.323    |
 | E(IMPR)=73.477     E(VDW )=24.813     E(CDIH)=36.706     E(NOE )=15.201     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1575.057        E(kin)=779.689       temperature=972.385    |
 | Etotal =795.368    grad(E)=65.687     E(BOND)=265.098    E(ANGL)=377.066    |
 | E(IMPR)=82.219     E(VDW )=23.176     E(CDIH)=35.186     E(NOE )=12.623     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1591.458        E(kin)=771.606       temperature=962.305    |
 | Etotal =819.852    grad(E)=67.713     E(BOND)=271.603    E(ANGL)=397.585    |
 | E(IMPR)=67.988     E(VDW )=22.874     E(CDIH)=40.608     E(NOE )=19.194     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1643.003        E(kin)=826.327       temperature=1030.549   |
 | Etotal =816.676    grad(E)=67.833     E(BOND)=268.787    E(ANGL)=364.998    |
 | E(IMPR)=85.300     E(VDW )=22.936     E(CDIH)=57.247     E(NOE )=17.409     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1621.792        E(kin)=838.856       temperature=1046.175   |
 | Etotal =782.936    grad(E)=65.223     E(BOND)=281.477    E(ANGL)=344.907    |
 | E(IMPR)=81.754     E(VDW )=23.043     E(CDIH)=44.660     E(NOE )=7.094      |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1595.397        E(kin)=763.274       temperature=951.914    |
 | Etotal =832.123    grad(E)=67.084     E(BOND)=276.111    E(ANGL)=386.452    |
 | E(IMPR)=93.906     E(VDW )=22.077     E(CDIH)=36.406     E(NOE )=17.171     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1602.053        E(kin)=772.556       temperature=963.490    |
 | Etotal =829.496    grad(E)=65.109     E(BOND)=242.816    E(ANGL)=424.670    |
 | E(IMPR)=96.143     E(VDW )=19.503     E(CDIH)=37.115     E(NOE )=9.249      |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1579.341        E(kin)=782.010       temperature=975.280    |
 | Etotal =797.330    grad(E)=65.826     E(BOND)=294.422    E(ANGL)=336.448    |
 | E(IMPR)=96.008     E(VDW )=19.751     E(CDIH)=33.254     E(NOE )=17.446     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1599.986        E(kin)=814.060       temperature=1015.250   |
 | Etotal =785.926    grad(E)=64.144     E(BOND)=232.547    E(ANGL)=362.862    |
 | E(IMPR)=108.038    E(VDW )=19.056     E(CDIH)=42.017     E(NOE )=21.407     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1614.071        E(kin)=782.171       temperature=975.480    |
 | Etotal =831.901    grad(E)=68.080     E(BOND)=278.266    E(ANGL)=398.291    |
 | E(IMPR)=74.041     E(VDW )=19.715     E(CDIH)=41.442     E(NOE )=20.146     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1582.549        E(kin)=815.452       temperature=1016.987   |
 | Etotal =767.097    grad(E)=63.503     E(BOND)=274.499    E(ANGL)=349.031    |
 | E(IMPR)=77.901     E(VDW )=19.344     E(CDIH)=36.929     E(NOE )=9.394      |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1570.581        E(kin)=830.010       temperature=1035.142   |
 | Etotal =740.571    grad(E)=61.810     E(BOND)=250.599    E(ANGL)=340.075    |
 | E(IMPR)=74.957     E(VDW )=18.322     E(CDIH)=38.322     E(NOE )=18.297     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1606.127        E(kin)=825.898       temperature=1030.014   |
 | Etotal =780.229    grad(E)=65.265     E(BOND)=249.968    E(ANGL)=361.188    |
 | E(IMPR)=78.366     E(VDW )=17.717     E(CDIH)=45.345     E(NOE )=27.645     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1602.828        E(kin)=797.255       temperature=994.293    |
 | Etotal =805.572    grad(E)=63.783     E(BOND)=263.498    E(ANGL)=373.526    |
 | E(IMPR)=89.703     E(VDW )=17.143     E(CDIH)=43.411     E(NOE )=18.292     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1595.043        E(kin)=792.627       temperature=988.520    |
 | Etotal =802.417    grad(E)=66.962     E(BOND)=283.584    E(ANGL)=361.955    |
 | E(IMPR)=82.355     E(VDW )=16.471     E(CDIH)=35.000     E(NOE )=23.052     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1582.831        E(kin)=807.080       temperature=1006.545   |
 | Etotal =775.752    grad(E)=66.421     E(BOND)=278.531    E(ANGL)=340.207    |
 | E(IMPR)=77.938     E(VDW )=14.669     E(CDIH)=43.012     E(NOE )=21.394     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1573.082        E(kin)=777.487       temperature=969.639    |
 | Etotal =795.596    grad(E)=69.841     E(BOND)=290.979    E(ANGL)=361.738    |
 | E(IMPR)=75.313     E(VDW )=14.834     E(CDIH)=41.102     E(NOE )=11.628     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1580.851        E(kin)=766.776       temperature=956.280    |
 | Etotal =814.076    grad(E)=67.852     E(BOND)=278.653    E(ANGL)=384.998    |
 | E(IMPR)=89.900     E(VDW )=15.472     E(CDIH)=32.306     E(NOE )=12.747     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1585.401        E(kin)=843.078       temperature=1051.441   |
 | Etotal =742.322    grad(E)=65.512     E(BOND)=277.449    E(ANGL)=321.569    |
 | E(IMPR)=73.005     E(VDW )=16.674     E(CDIH)=39.039     E(NOE )=14.586     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1575.689        E(kin)=790.716       temperature=986.138    |
 | Etotal =784.973    grad(E)=66.303     E(BOND)=273.943    E(ANGL)=384.345    |
 | E(IMPR)=66.933     E(VDW )=16.970     E(CDIH)=33.433     E(NOE )=9.349      |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1577.004        E(kin)=780.591       temperature=973.509    |
 | Etotal =796.413    grad(E)=67.093     E(BOND)=281.563    E(ANGL)=372.579    |
 | E(IMPR)=80.212     E(VDW )=17.325     E(CDIH)=35.587     E(NOE )=9.148      |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1577.271        E(kin)=804.600       temperature=1003.453   |
 | Etotal =772.670    grad(E)=67.275     E(BOND)=263.591    E(ANGL)=352.387    |
 | E(IMPR)=86.118     E(VDW )=17.358     E(CDIH)=37.598     E(NOE )=15.620     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1579.780        E(kin)=782.534       temperature=975.934    |
 | Etotal =797.246    grad(E)=67.601     E(BOND)=298.276    E(ANGL)=350.877    |
 | E(IMPR)=86.667     E(VDW )=16.702     E(CDIH)=37.800     E(NOE )=6.923      |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1579.695        E(kin)=775.554       temperature=967.228    |
 | Etotal =804.141    grad(E)=66.666     E(BOND)=270.583    E(ANGL)=359.609    |
 | E(IMPR)=101.202    E(VDW )=15.962     E(CDIH)=42.093     E(NOE )=14.692     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1577.687        E(kin)=824.399       temperature=1028.145   |
 | Etotal =753.288    grad(E)=65.650     E(BOND)=245.043    E(ANGL)=348.519    |
 | E(IMPR)=91.871     E(VDW )=15.647     E(CDIH)=34.928     E(NOE )=17.279     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1589.938        E(kin)=785.622       temperature=979.784    |
 | Etotal =804.316    grad(E)=68.276     E(BOND)=305.741    E(ANGL)=371.117    |
 | E(IMPR)=69.817     E(VDW )=16.039     E(CDIH)=24.361     E(NOE )=17.240     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1574.128        E(kin)=752.142       temperature=938.030    |
 | Etotal =821.986    grad(E)=70.916     E(BOND)=310.811    E(ANGL)=359.851    |
 | E(IMPR)=90.778     E(VDW )=15.030     E(CDIH)=31.209     E(NOE )=14.306     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1582.829        E(kin)=787.967       temperature=982.708    |
 | Etotal =794.863    grad(E)=69.715     E(BOND)=293.755    E(ANGL)=341.694    |
 | E(IMPR)=99.078     E(VDW )=15.706     E(CDIH)=31.317     E(NOE )=13.313     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1594.220        E(kin)=774.220       temperature=965.565    |
 | Etotal =820.000    grad(E)=67.517     E(BOND)=276.692    E(ANGL)=384.995    |
 | E(IMPR)=79.786     E(VDW )=16.878     E(CDIH)=36.932     E(NOE )=24.716     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1585.719        E(kin)=824.777       temperature=1028.616   |
 | Etotal =760.942    grad(E)=67.435     E(BOND)=275.304    E(ANGL)=336.874    |
 | E(IMPR)=90.249     E(VDW )=16.220     E(CDIH)=27.393     E(NOE )=14.902     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1583.921        E(kin)=800.409       temperature=998.226    |
 | Etotal =783.512    grad(E)=65.627     E(BOND)=252.537    E(ANGL)=377.432    |
 | E(IMPR)=92.792     E(VDW )=15.588     E(CDIH)=31.632     E(NOE )=13.531     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1579.690        E(kin)=819.075       temperature=1021.505   |
 | Etotal =760.616    grad(E)=64.721     E(BOND)=265.717    E(ANGL)=359.020    |
 | E(IMPR)=70.024     E(VDW )=14.815     E(CDIH)=39.851     E(NOE )=11.188     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1574.943        E(kin)=754.995       temperature=941.588    |
 | Etotal =819.948    grad(E)=69.369     E(BOND)=298.389    E(ANGL)=380.789    |
 | E(IMPR)=89.268     E(VDW )=15.390     E(CDIH)=32.780     E(NOE )=3.332      |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1572.781        E(kin)=820.431       temperature=1023.196   |
 | Etotal =752.350    grad(E)=64.584     E(BOND)=298.214    E(ANGL)=315.870    |
 | E(IMPR)=86.052     E(VDW )=16.293     E(CDIH)=28.910     E(NOE )=7.011      |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1576.063        E(kin)=814.235       temperature=1015.469   |
 | Etotal =761.827    grad(E)=62.950     E(BOND)=246.796    E(ANGL)=381.822    |
 | E(IMPR)=73.741     E(VDW )=16.061     E(CDIH)=31.381     E(NOE )=12.027     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1594.322        E(kin)=784.076       temperature=977.856    |
 | Etotal =810.247    grad(E)=68.455     E(BOND)=291.772    E(ANGL)=348.519    |
 | E(IMPR)=94.864     E(VDW )=18.018     E(CDIH)=31.609     E(NOE )=25.465     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1599.774        E(kin)=829.754       temperature=1034.823   |
 | Etotal =770.020    grad(E)=67.942     E(BOND)=263.929    E(ANGL)=358.283    |
 | E(IMPR)=83.925     E(VDW )=19.188     E(CDIH)=29.391     E(NOE )=15.304     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1594.586        E(kin)=793.049       temperature=989.047    |
 | Etotal =801.537    grad(E)=67.555     E(BOND)=300.086    E(ANGL)=352.282    |
 | E(IMPR)=84.210     E(VDW )=19.918     E(CDIH)=33.399     E(NOE )=11.642     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1577.244        E(kin)=823.921       temperature=1027.549   |
 | Etotal =753.323    grad(E)=66.900     E(BOND)=283.720    E(ANGL)=342.543    |
 | E(IMPR)=69.479     E(VDW )=17.001     E(CDIH)=33.118     E(NOE )=7.463      |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1587.909        E(kin)=791.002       temperature=986.494    |
 | Etotal =796.907    grad(E)=66.307     E(BOND)=233.799    E(ANGL)=402.089    |
 | E(IMPR)=95.600     E(VDW )=15.877     E(CDIH)=35.620     E(NOE )=13.922     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1578.303        E(kin)=810.523       temperature=1010.840   |
 | Etotal =767.779    grad(E)=65.597     E(BOND)=231.825    E(ANGL)=393.540    |
 | E(IMPR)=83.569     E(VDW )=16.896     E(CDIH)=36.162     E(NOE )=5.788      |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1583.510        E(kin)=795.303       temperature=991.858    |
 | Etotal =788.206    grad(E)=67.306     E(BOND)=288.734    E(ANGL)=350.662    |
 | E(IMPR)=82.700     E(VDW )=16.966     E(CDIH)=40.528     E(NOE )=8.617      |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1583.144        E(kin)=788.865       temperature=983.828    |
 | Etotal =794.279    grad(E)=67.477     E(BOND)=283.402    E(ANGL)=354.259    |
 | E(IMPR)=85.477     E(VDW )=16.629     E(CDIH)=42.417     E(NOE )=12.097     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1598.938        E(kin)=860.429       temperature=1073.079   |
 | Etotal =738.509    grad(E)=64.805     E(BOND)=215.282    E(ANGL)=375.822    |
 | E(IMPR)=71.077     E(VDW )=18.527     E(CDIH)=48.165     E(NOE )=9.636      |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1637.962        E(kin)=802.353       temperature=1000.650   |
 | Etotal =835.609    grad(E)=65.733     E(BOND)=254.546    E(ANGL)=391.524    |
 | E(IMPR)=107.105    E(VDW )=20.281     E(CDIH)=46.703     E(NOE )=15.451     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1624.215        E(kin)=839.830       temperature=1047.390   |
 | Etotal =784.385    grad(E)=65.581     E(BOND)=230.793    E(ANGL)=392.907    |
 | E(IMPR)=81.645     E(VDW )=18.782     E(CDIH)=47.692     E(NOE )=12.566     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1623.008        E(kin)=772.977       temperature=964.014    |
 | Etotal =850.031    grad(E)=69.964     E(BOND)=245.784    E(ANGL)=435.377    |
 | E(IMPR)=86.078     E(VDW )=19.137     E(CDIH)=54.270     E(NOE )=9.386      |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1633.600        E(kin)=793.085       temperature=989.091    |
 | Etotal =840.516    grad(E)=70.808     E(BOND)=273.728    E(ANGL)=411.453    |
 | E(IMPR)=75.961     E(VDW )=19.057     E(CDIH)=53.880     E(NOE )=6.437      |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1629.881        E(kin)=765.557       temperature=954.760    |
 | Etotal =864.325    grad(E)=71.542     E(BOND)=269.886    E(ANGL)=411.907    |
 | E(IMPR)=98.126     E(VDW )=19.655     E(CDIH)=53.935     E(NOE )=10.815     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1628.858        E(kin)=796.517       temperature=993.372    |
 | Etotal =832.341    grad(E)=68.070     E(BOND)=297.500    E(ANGL)=367.543    |
 | E(IMPR)=87.984     E(VDW )=17.425     E(CDIH)=51.083     E(NOE )=10.806     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1619.216        E(kin)=794.781       temperature=991.207    |
 | Etotal =824.436    grad(E)=68.146     E(BOND)=253.430    E(ANGL)=413.798    |
 | E(IMPR)=73.215     E(VDW )=16.774     E(CDIH)=46.579     E(NOE )=20.639     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1615.069        E(kin)=806.849       temperature=1006.257   |
 | Etotal =808.221    grad(E)=66.892     E(BOND)=281.707    E(ANGL)=368.954    |
 | E(IMPR)=83.766     E(VDW )=18.891     E(CDIH)=40.878     E(NOE )=14.025     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1623.921        E(kin)=794.032       temperature=990.273    |
 | Etotal =829.890    grad(E)=69.978     E(BOND)=286.919    E(ANGL)=378.213    |
 | E(IMPR)=80.528     E(VDW )=20.289     E(CDIH)=48.808     E(NOE )=15.133     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1603.216        E(kin)=810.312       temperature=1010.576   |
 | Etotal =792.905    grad(E)=67.405     E(BOND)=288.145    E(ANGL)=325.478    |
 | E(IMPR)=99.192     E(VDW )=20.142     E(CDIH)=45.850     E(NOE )=14.098     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1609.231        E(kin)=832.117       temperature=1037.770   |
 | Etotal =777.114    grad(E)=65.711     E(BOND)=254.987    E(ANGL)=350.954    |
 | E(IMPR)=82.023     E(VDW )=18.945     E(CDIH)=50.569     E(NOE )=19.636     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1632.509        E(kin)=780.466       temperature=973.354    |
 | Etotal =852.043    grad(E)=70.825     E(BOND)=300.450    E(ANGL)=362.544    |
 | E(IMPR)=101.472    E(VDW )=17.248     E(CDIH)=59.785     E(NOE )=10.545     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1641.701        E(kin)=798.324       temperature=995.626    |
 | Etotal =843.377    grad(E)=67.593     E(BOND)=269.289    E(ANGL)=384.766    |
 | E(IMPR)=104.774    E(VDW )=15.285     E(CDIH)=59.590     E(NOE )=9.673      |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1623.659        E(kin)=798.238       temperature=995.518    |
 | Etotal =825.421    grad(E)=68.491     E(BOND)=340.672    E(ANGL)=327.209    |
 | E(IMPR)=76.283     E(VDW )=16.287     E(CDIH)=49.264     E(NOE )=15.706     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1625.467        E(kin)=804.711       temperature=1003.591   |
 | Etotal =820.756    grad(E)=67.525     E(BOND)=265.222    E(ANGL)=391.647    |
 | E(IMPR)=77.696     E(VDW )=16.585     E(CDIH)=52.836     E(NOE )=16.771     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1633.912        E(kin)=809.110       temperature=1009.077   |
 | Etotal =824.802    grad(E)=66.458     E(BOND)=227.509    E(ANGL)=395.522    |
 | E(IMPR)=101.995    E(VDW )=17.915     E(CDIH)=65.162     E(NOE )=16.699     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1644.435        E(kin)=840.607       temperature=1048.359   |
 | Etotal =803.828    grad(E)=64.433     E(BOND)=264.970    E(ANGL)=374.378    |
 | E(IMPR)=64.624     E(VDW )=18.115     E(CDIH)=61.028     E(NOE )=20.713     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1620.829        E(kin)=821.745       temperature=1024.835   |
 | Etotal =799.084    grad(E)=66.614     E(BOND)=291.548    E(ANGL)=337.921    |
 | E(IMPR)=75.469     E(VDW )=18.826     E(CDIH)=46.888     E(NOE )=28.433     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1615.310        E(kin)=821.550       temperature=1024.591   |
 | Etotal =793.760    grad(E)=67.558     E(BOND)=254.724    E(ANGL)=388.985    |
 | E(IMPR)=58.788     E(VDW )=18.877     E(CDIH)=47.207     E(NOE )=25.178     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1628.365        E(kin)=827.056       temperature=1031.458   |
 | Etotal =801.309    grad(E)=64.776     E(BOND)=251.726    E(ANGL)=382.815    |
 | E(IMPR)=85.534     E(VDW )=18.319     E(CDIH)=47.308     E(NOE )=15.606     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1627.569        E(kin)=771.823       temperature=962.575    |
 | Etotal =855.745    grad(E)=70.365     E(BOND)=277.387    E(ANGL)=413.065    |
 | E(IMPR)=86.565     E(VDW )=17.917     E(CDIH)=54.433     E(NOE )=6.377      |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1635.428        E(kin)=830.443       temperature=1035.683   |
 | Etotal =804.985    grad(E)=67.099     E(BOND)=267.428    E(ANGL)=372.260    |
 | E(IMPR)=79.006     E(VDW )=18.283     E(CDIH)=51.924     E(NOE )=16.083     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1644.395        E(kin)=844.645       temperature=1053.394   |
 | Etotal =799.750    grad(E)=65.161     E(BOND)=265.350    E(ANGL)=358.544    |
 | E(IMPR)=91.867     E(VDW )=18.166     E(CDIH)=48.243     E(NOE )=17.580     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1632.474        E(kin)=789.017       temperature=984.018    |
 | Etotal =843.458    grad(E)=70.341     E(BOND)=296.765    E(ANGL)=387.208    |
 | E(IMPR)=68.533     E(VDW )=18.685     E(CDIH)=57.262     E(NOE )=15.003     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1642.264        E(kin)=841.383       temperature=1049.326   |
 | Etotal =800.882    grad(E)=65.356     E(BOND)=264.238    E(ANGL)=366.922    |
 | E(IMPR)=85.299     E(VDW )=17.288     E(CDIH)=50.978     E(NOE )=16.157     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1619.750        E(kin)=835.758       temperature=1042.311   |
 | Etotal =783.992    grad(E)=65.612     E(BOND)=274.224    E(ANGL)=349.143    |
 | E(IMPR)=80.515     E(VDW )=17.209     E(CDIH)=46.179     E(NOE )=16.722     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1625.072        E(kin)=782.962       temperature=976.466    |
 | Etotal =842.111    grad(E)=67.536     E(BOND)=267.242    E(ANGL)=393.693    |
 | E(IMPR)=99.965     E(VDW )=16.600     E(CDIH)=42.789     E(NOE )=21.822     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1625.285        E(kin)=805.538       temperature=1004.622   |
 | Etotal =819.748    grad(E)=68.089     E(BOND)=320.536    E(ANGL)=336.414    |
 | E(IMPR)=86.648     E(VDW )=16.375     E(CDIH)=40.145     E(NOE )=19.631     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1607.075        E(kin)=814.295       temperature=1015.544   |
 | Etotal =792.779    grad(E)=67.364     E(BOND)=300.651    E(ANGL)=348.396    |
 | E(IMPR)=66.223     E(VDW )=16.412     E(CDIH)=44.966     E(NOE )=16.130     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1625.581        E(kin)=811.258       temperature=1011.757   |
 | Etotal =814.323    grad(E)=67.317     E(BOND)=268.442    E(ANGL)=380.341    |
 | E(IMPR)=74.981     E(VDW )=17.294     E(CDIH)=58.681     E(NOE )=14.584     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1627.955        E(kin)=807.181       temperature=1006.672   |
 | Etotal =820.774    grad(E)=67.539     E(BOND)=289.436    E(ANGL)=368.405    |
 | E(IMPR)=67.943     E(VDW )=15.793     E(CDIH)=57.064     E(NOE )=22.133     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1616.545        E(kin)=795.673       temperature=992.319    |
 | Etotal =820.872    grad(E)=66.318     E(BOND)=282.458    E(ANGL)=376.415    |
 | E(IMPR)=82.103     E(VDW )=14.488     E(CDIH)=46.861     E(NOE )=18.547     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1621.481        E(kin)=801.260       temperature=999.288    |
 | Etotal =820.220    grad(E)=65.515     E(BOND)=259.709    E(ANGL)=398.788    |
 | E(IMPR)=89.368     E(VDW )=13.460     E(CDIH)=41.336     E(NOE )=17.560     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1611.939        E(kin)=822.720       temperature=1026.051   |
 | Etotal =789.219    grad(E)=63.945     E(BOND)=272.694    E(ANGL)=360.099    |
 | E(IMPR)=82.230     E(VDW )=15.379     E(CDIH)=45.824     E(NOE )=12.994     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1598.084        E(kin)=790.723       temperature=986.146    |
 | Etotal =807.361    grad(E)=66.816     E(BOND)=265.236    E(ANGL)=375.704    |
 | E(IMPR)=94.691     E(VDW )=15.149     E(CDIH)=45.913     E(NOE )=10.668     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1571.113        E(kin)=813.385       temperature=1014.409   |
 | Etotal =757.728    grad(E)=62.498     E(BOND)=236.837    E(ANGL)=342.135    |
 | E(IMPR)=110.736    E(VDW )=14.524     E(CDIH)=40.726     E(NOE )=12.771     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1599.242        E(kin)=821.868       temperature=1024.988   |
 | Etotal =777.374    grad(E)=67.382     E(BOND)=278.141    E(ANGL)=344.177    |
 | E(IMPR)=76.171     E(VDW )=13.937     E(CDIH)=47.166     E(NOE )=17.782     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1629.859        E(kin)=803.167       temperature=1001.665   |
 | Etotal =826.692    grad(E)=67.407     E(BOND)=262.055    E(ANGL)=416.104    |
 | E(IMPR)=71.615     E(VDW )=14.499     E(CDIH)=43.712     E(NOE )=18.707     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1647.169        E(kin)=814.706       temperature=1016.056   |
 | Etotal =832.463    grad(E)=68.015     E(BOND)=271.422    E(ANGL)=396.008    |
 | E(IMPR)=88.245     E(VDW )=16.142     E(CDIH)=42.592     E(NOE )=18.054     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1627.690        E(kin)=817.250       temperature=1019.229   |
 | Etotal =810.440    grad(E)=66.107     E(BOND)=263.023    E(ANGL)=388.986    |
 | E(IMPR)=82.424     E(VDW )=18.648     E(CDIH)=43.575     E(NOE )=13.784     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1621.351        E(kin)=824.055       temperature=1027.716   |
 | Etotal =797.296    grad(E)=67.034     E(BOND)=261.151    E(ANGL)=394.700    |
 | E(IMPR)=69.897     E(VDW )=18.529     E(CDIH)=39.441     E(NOE )=13.577     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1597.327        E(kin)=758.110       temperature=945.473    |
 | Etotal =839.217    grad(E)=70.123     E(BOND)=291.033    E(ANGL)=383.887    |
 | E(IMPR)=87.995     E(VDW )=16.705     E(CDIH)=36.657     E(NOE )=22.940     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1599.239        E(kin)=812.070       temperature=1012.768   |
 | Etotal =787.169    grad(E)=66.724     E(BOND)=286.657    E(ANGL)=370.105    |
 | E(IMPR)=51.139     E(VDW )=16.879     E(CDIH)=41.313     E(NOE )=21.077     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1614.038        E(kin)=826.057       temperature=1030.212   |
 | Etotal =787.981    grad(E)=65.392     E(BOND)=243.109    E(ANGL)=377.394    |
 | E(IMPR)=79.877     E(VDW )=17.332     E(CDIH)=45.097     E(NOE )=25.172     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1611.693        E(kin)=790.932       temperature=986.407    |
 | Etotal =820.760    grad(E)=69.048     E(BOND)=287.433    E(ANGL)=381.528    |
 | E(IMPR)=60.663     E(VDW )=17.069     E(CDIH)=59.204     E(NOE )=14.863     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2718.629        E(kin)=797.355       temperature=994.416    |
 | Etotal =1921.274   grad(E)=144.348    E(BOND)=306.965    E(ANGL)=980.701    |
 | E(IMPR)=557.682    E(VDW )=17.140     E(CDIH)=48.567     E(NOE )=10.219     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1817.163        E(kin)=911.698       temperature=1137.020   |
 | Etotal =905.465    grad(E)=98.278     E(BOND)=264.117    E(ANGL)=433.030    |
 | E(IMPR)=109.516    E(VDW )=17.005     E(CDIH)=52.411     E(NOE )=29.386     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1742.955        E(kin)=791.803       temperature=987.493    |
 | Etotal =951.152    grad(E)=96.961     E(BOND)=258.382    E(ANGL)=440.103    |
 | E(IMPR)=153.255    E(VDW )=17.032     E(CDIH)=43.346     E(NOE )=39.033     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1729.514        E(kin)=795.158       temperature=991.677    |
 | Etotal =934.356    grad(E)=98.122     E(BOND)=284.781    E(ANGL)=401.028    |
 | E(IMPR)=159.132    E(VDW )=16.988     E(CDIH)=41.849     E(NOE )=30.578     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1711.730        E(kin)=780.979       temperature=973.994    |
 | Etotal =930.751    grad(E)=99.277     E(BOND)=293.463    E(ANGL)=422.768    |
 | E(IMPR)=138.528    E(VDW )=16.594     E(CDIH)=46.326     E(NOE )=13.073     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1718.309        E(kin)=776.985       temperature=969.013    |
 | Etotal =941.324    grad(E)=98.162     E(BOND)=322.187    E(ANGL)=390.291    |
 | E(IMPR)=135.492    E(VDW )=15.771     E(CDIH)=55.770     E(NOE )=21.814     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1724.492        E(kin)=808.797       temperature=1008.688   |
 | Etotal =915.694    grad(E)=97.625     E(BOND)=320.072    E(ANGL)=386.688    |
 | E(IMPR)=114.093    E(VDW )=15.506     E(CDIH)=57.026     E(NOE )=22.309     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1711.145        E(kin)=820.160       temperature=1022.858   |
 | Etotal =890.985    grad(E)=98.571     E(BOND)=308.825    E(ANGL)=375.148    |
 | E(IMPR)=118.991    E(VDW )=15.707     E(CDIH)=52.521     E(NOE )=19.793     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1713.582        E(kin)=733.764       temperature=915.110    |
 | Etotal =979.818    grad(E)=100.179    E(BOND)=297.301    E(ANGL)=414.643    |
 | E(IMPR)=160.817    E(VDW )=16.406     E(CDIH)=48.674     E(NOE )=41.977     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1721.537        E(kin)=802.981       temperature=1001.433   |
 | Etotal =918.556    grad(E)=97.840     E(BOND)=296.594    E(ANGL)=409.408    |
 | E(IMPR)=124.669    E(VDW )=15.240     E(CDIH)=41.188     E(NOE )=31.456     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1706.483        E(kin)=807.888       temperature=1007.554   |
 | Etotal =898.594    grad(E)=101.207    E(BOND)=311.215    E(ANGL)=392.528    |
 | E(IMPR)=119.962    E(VDW )=15.062     E(CDIH)=36.768     E(NOE )=23.058     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1697.037        E(kin)=754.520       temperature=940.996    |
 | Etotal =942.517    grad(E)=97.880     E(BOND)=364.704    E(ANGL)=387.001    |
 | E(IMPR)=119.570    E(VDW )=15.782     E(CDIH)=38.096     E(NOE )=17.364     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1692.693        E(kin)=757.289       temperature=944.449    |
 | Etotal =935.404    grad(E)=102.834    E(BOND)=287.878    E(ANGL)=440.830    |
 | E(IMPR)=135.667    E(VDW )=16.772     E(CDIH)=41.489     E(NOE )=12.768     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1697.077        E(kin)=790.822       temperature=986.269    |
 | Etotal =906.255    grad(E)=99.739     E(BOND)=276.591    E(ANGL)=413.077    |
 | E(IMPR)=130.372    E(VDW )=18.146     E(CDIH)=42.329     E(NOE )=25.740     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1700.805        E(kin)=770.380       temperature=960.775    |
 | Etotal =930.426    grad(E)=100.357    E(BOND)=291.534    E(ANGL)=437.335    |
 | E(IMPR)=120.453    E(VDW )=18.077     E(CDIH)=38.910     E(NOE )=24.117     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1672.041        E(kin)=822.226       temperature=1025.435   |
 | Etotal =849.815    grad(E)=99.443     E(BOND)=266.805    E(ANGL)=391.915    |
 | E(IMPR)=123.105    E(VDW )=18.772     E(CDIH)=31.672     E(NOE )=17.547     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1692.378        E(kin)=773.117       temperature=964.189    |
 | Etotal =919.261    grad(E)=100.570    E(BOND)=296.514    E(ANGL)=444.119    |
 | E(IMPR)=115.419    E(VDW )=19.129     E(CDIH)=31.195     E(NOE )=12.884     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1695.207        E(kin)=812.370       temperature=1013.143   |
 | Etotal =882.837    grad(E)=101.106    E(BOND)=270.437    E(ANGL)=404.560    |
 | E(IMPR)=131.311    E(VDW )=17.157     E(CDIH)=38.174     E(NOE )=21.197     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1698.179        E(kin)=804.541       temperature=1003.380   |
 | Etotal =893.637    grad(E)=96.402     E(BOND)=313.565    E(ANGL)=406.545    |
 | E(IMPR)=101.768    E(VDW )=16.997     E(CDIH)=34.011     E(NOE )=20.751     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1688.349        E(kin)=772.330       temperature=963.207    |
 | Etotal =916.019    grad(E)=99.465     E(BOND)=285.707    E(ANGL)=437.518    |
 | E(IMPR)=122.809    E(VDW )=16.376     E(CDIH)=43.405     E(NOE )=10.204     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1687.742        E(kin)=775.644       temperature=967.341    |
 | Etotal =912.097    grad(E)=97.147     E(BOND)=296.702    E(ANGL)=420.516    |
 | E(IMPR)=109.350    E(VDW )=15.504     E(CDIH)=48.060     E(NOE )=21.965     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1669.332        E(kin)=792.433       temperature=988.279    |
 | Etotal =876.899    grad(E)=97.665     E(BOND)=282.330    E(ANGL)=424.282    |
 | E(IMPR)=98.913     E(VDW )=14.907     E(CDIH)=43.342     E(NOE )=13.125     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1678.151        E(kin)=759.055       temperature=946.651    |
 | Etotal =919.096    grad(E)=97.300     E(BOND)=304.025    E(ANGL)=422.207    |
 | E(IMPR)=121.344    E(VDW )=13.800     E(CDIH)=31.623     E(NOE )=26.097     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1699.868        E(kin)=784.601       temperature=978.511    |
 | Etotal =915.267    grad(E)=100.538    E(BOND)=287.118    E(ANGL)=434.736    |
 | E(IMPR)=120.047    E(VDW )=14.791     E(CDIH)=40.195     E(NOE )=18.381     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1689.714        E(kin)=743.535       temperature=927.295    |
 | Etotal =946.179    grad(E)=101.250    E(BOND)=370.480    E(ANGL)=409.395    |
 | E(IMPR)=92.547     E(VDW )=17.242     E(CDIH)=35.999     E(NOE )=20.515     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1703.428        E(kin)=803.158       temperature=1001.654   |
 | Etotal =900.271    grad(E)=96.642     E(BOND)=285.890    E(ANGL)=409.153    |
 | E(IMPR)=121.508    E(VDW )=18.358     E(CDIH)=36.278     E(NOE )=29.085     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1721.079        E(kin)=779.247       temperature=971.834    |
 | Etotal =941.832    grad(E)=102.630    E(BOND)=297.324    E(ANGL)=418.183    |
 | E(IMPR)=136.857    E(VDW )=17.654     E(CDIH)=36.314     E(NOE )=35.500     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1695.340        E(kin)=777.232       temperature=969.321    |
 | Etotal =918.108    grad(E)=101.969    E(BOND)=290.196    E(ANGL)=413.841    |
 | E(IMPR)=138.195    E(VDW )=16.146     E(CDIH)=38.439     E(NOE )=21.291     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1680.359        E(kin)=825.388       temperature=1029.379   |
 | Etotal =854.971    grad(E)=97.858     E(BOND)=278.085    E(ANGL)=384.364    |
 | E(IMPR)=118.524    E(VDW )=15.957     E(CDIH)=43.785     E(NOE )=14.256     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1680.539        E(kin)=847.610       temperature=1057.093   |
 | Etotal =832.928    grad(E)=94.498     E(BOND)=269.936    E(ANGL)=391.093    |
 | E(IMPR)=95.210     E(VDW )=16.195     E(CDIH)=39.353     E(NOE )=21.142     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1667.786        E(kin)=802.707       temperature=1001.092   |
 | Etotal =865.080    grad(E)=99.503     E(BOND)=278.531    E(ANGL)=407.424    |
 | E(IMPR)=107.529    E(VDW )=16.053     E(CDIH)=40.842     E(NOE )=14.700     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1674.324        E(kin)=816.763       temperature=1018.621   |
 | Etotal =857.561    grad(E)=96.653     E(BOND)=288.029    E(ANGL)=391.619    |
 | E(IMPR)=105.420    E(VDW )=15.424     E(CDIH)=42.588     E(NOE )=14.481     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1666.715        E(kin)=823.319       temperature=1026.798   |
 | Etotal =843.396    grad(E)=98.728     E(BOND)=284.896    E(ANGL)=359.169    |
 | E(IMPR)=133.912    E(VDW )=15.658     E(CDIH)=39.704     E(NOE )=10.058     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1676.199        E(kin)=786.564       temperature=980.959    |
 | Etotal =889.634    grad(E)=98.900     E(BOND)=288.314    E(ANGL)=418.144    |
 | E(IMPR)=114.208    E(VDW )=16.801     E(CDIH)=44.095     E(NOE )=8.072      |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1661.747        E(kin)=777.799       temperature=970.028    |
 | Etotal =883.947    grad(E)=96.080     E(BOND)=270.820    E(ANGL)=409.898    |
 | E(IMPR)=137.474    E(VDW )=16.884     E(CDIH)=38.824     E(NOE )=10.048     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1693.184        E(kin)=793.344       temperature=989.415    |
 | Etotal =899.840    grad(E)=98.558     E(BOND)=314.887    E(ANGL)=414.391    |
 | E(IMPR)=96.959     E(VDW )=16.703     E(CDIH)=38.697     E(NOE )=18.202     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1687.354        E(kin)=806.727       temperature=1006.106   |
 | Etotal =880.626    grad(E)=94.599     E(BOND)=292.612    E(ANGL)=403.738    |
 | E(IMPR)=100.937    E(VDW )=18.045     E(CDIH)=34.782     E(NOE )=30.514     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1730.493        E(kin)=818.777       temperature=1021.133   |
 | Etotal =911.716    grad(E)=95.941     E(BOND)=324.840    E(ANGL)=415.400    |
 | E(IMPR)=80.918     E(VDW )=18.938     E(CDIH)=35.244     E(NOE )=36.376     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1721.426        E(kin)=839.300       temperature=1046.729   |
 | Etotal =882.126    grad(E)=100.424    E(BOND)=302.157    E(ANGL)=395.560    |
 | E(IMPR)=90.930     E(VDW )=19.823     E(CDIH)=46.012     E(NOE )=27.645     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1680.053        E(kin)=844.176       temperature=1052.810   |
 | Etotal =835.877    grad(E)=94.750     E(BOND)=266.183    E(ANGL)=396.626    |
 | E(IMPR)=96.493     E(VDW )=19.856     E(CDIH)=38.048     E(NOE )=18.671     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1718.273        E(kin)=793.420       temperature=989.509    |
 | Etotal =924.853    grad(E)=101.248    E(BOND)=281.968    E(ANGL)=474.495    |
 | E(IMPR)=88.067     E(VDW )=20.458     E(CDIH)=43.844     E(NOE )=16.020     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1691.339        E(kin)=853.750       temperature=1064.749   |
 | Etotal =837.590    grad(E)=95.569     E(BOND)=239.382    E(ANGL)=399.790    |
 | E(IMPR)=114.238    E(VDW )=19.366     E(CDIH)=49.923     E(NOE )=14.890     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1694.124        E(kin)=805.271       temperature=1004.289   |
 | Etotal =888.853    grad(E)=98.366     E(BOND)=269.734    E(ANGL)=428.327    |
 | E(IMPR)=115.516    E(VDW )=19.974     E(CDIH)=42.196     E(NOE )=13.105     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1689.802        E(kin)=799.469       temperature=997.054    |
 | Etotal =890.333    grad(E)=96.858     E(BOND)=259.045    E(ANGL)=430.600    |
 | E(IMPR)=125.984    E(VDW )=19.708     E(CDIH)=36.945     E(NOE )=18.052     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1689.376        E(kin)=813.118       temperature=1014.076   |
 | Etotal =876.258    grad(E)=102.109    E(BOND)=305.281    E(ANGL)=389.892    |
 | E(IMPR)=100.496    E(VDW )=19.513     E(CDIH)=41.784     E(NOE )=19.292     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1701.361        E(kin)=762.499       temperature=950.947    |
 | Etotal =938.862    grad(E)=102.098    E(BOND)=297.355    E(ANGL)=453.439    |
 | E(IMPR)=109.911    E(VDW )=18.376     E(CDIH)=35.627     E(NOE )=24.154     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1684.708        E(kin)=762.231       temperature=950.612    |
 | Etotal =922.478    grad(E)=104.137    E(BOND)=300.659    E(ANGL)=436.106    |
 | E(IMPR)=107.462    E(VDW )=19.826     E(CDIH)=33.815     E(NOE )=24.610     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1683.326        E(kin)=787.282       temperature=981.854    |
 | Etotal =896.044    grad(E)=99.776     E(BOND)=315.457    E(ANGL)=403.852    |
 | E(IMPR)=99.370     E(VDW )=19.451     E(CDIH)=36.749     E(NOE )=21.166     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1678.958        E(kin)=771.286       temperature=961.905    |
 | Etotal =907.672    grad(E)=97.884     E(BOND)=304.644    E(ANGL)=418.695    |
 | E(IMPR)=103.531    E(VDW )=21.752     E(CDIH)=33.202     E(NOE )=25.848     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1695.189        E(kin)=824.562       temperature=1028.348   |
 | Etotal =870.628    grad(E)=95.400     E(BOND)=309.209    E(ANGL)=382.277    |
 | E(IMPR)=101.285    E(VDW )=22.289     E(CDIH)=36.845     E(NOE )=18.723     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1711.270        E(kin)=796.894       temperature=993.842    |
 | Etotal =914.376    grad(E)=99.738     E(BOND)=273.891    E(ANGL)=445.789    |
 | E(IMPR)=117.140    E(VDW )=20.837     E(CDIH)=37.553     E(NOE )=19.167     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1696.324        E(kin)=814.282       temperature=1015.528   |
 | Etotal =882.042    grad(E)=97.253     E(BOND)=270.864    E(ANGL)=426.579    |
 | E(IMPR)=105.213    E(VDW )=19.707     E(CDIH)=45.574     E(NOE )=14.104     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1694.532        E(kin)=793.221       temperature=989.261    |
 | Etotal =901.312    grad(E)=99.300     E(BOND)=273.537    E(ANGL)=428.804    |
 | E(IMPR)=126.595    E(VDW )=19.466     E(CDIH)=32.208     E(NOE )=20.702     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1699.126        E(kin)=748.244       temperature=933.169    |
 | Etotal =950.882    grad(E)=102.009    E(BOND)=345.536    E(ANGL)=412.620    |
 | E(IMPR)=113.457    E(VDW )=18.390     E(CDIH)=31.691     E(NOE )=29.188     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1698.420        E(kin)=827.325       temperature=1031.794   |
 | Etotal =871.094    grad(E)=99.888     E(BOND)=289.204    E(ANGL)=413.657    |
 | E(IMPR)=111.662    E(VDW )=17.992     E(CDIH)=27.982     E(NOE )=10.597     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1649.817        E(kin)=857.664       temperature=1069.632   |
 | Etotal =792.152    grad(E)=86.985     E(BOND)=291.340    E(ANGL)=342.770    |
 | E(IMPR)=98.327     E(VDW )=17.669     E(CDIH)=24.384     E(NOE )=17.662     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1669.133        E(kin)=773.245       temperature=964.348    |
 | Etotal =895.888    grad(E)=100.548    E(BOND)=289.966    E(ANGL)=423.633    |
 | E(IMPR)=113.091    E(VDW )=17.994     E(CDIH)=33.808     E(NOE )=17.396     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1672.528        E(kin)=847.489       temperature=1056.941   |
 | Etotal =825.039    grad(E)=94.763     E(BOND)=261.741    E(ANGL)=382.229    |
 | E(IMPR)=110.386    E(VDW )=17.608     E(CDIH)=33.656     E(NOE )=19.421     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1685.754        E(kin)=766.345       temperature=955.744    |
 | Etotal =919.409    grad(E)=105.086    E(BOND)=314.899    E(ANGL)=426.602    |
 | E(IMPR)=104.013    E(VDW )=16.306     E(CDIH)=29.503     E(NOE )=28.086     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1681.804        E(kin)=762.980       temperature=951.546    |
 | Etotal =918.824    grad(E)=101.549    E(BOND)=302.146    E(ANGL)=430.709    |
 | E(IMPR)=121.756    E(VDW )=13.991     E(CDIH)=30.113     E(NOE )=20.110     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1672.029        E(kin)=784.909       temperature=978.896    |
 | Etotal =887.119    grad(E)=99.208     E(BOND)=269.152    E(ANGL)=418.706    |
 | E(IMPR)=136.472    E(VDW )=14.391     E(CDIH)=27.954     E(NOE )=20.444     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1662.353        E(kin)=789.639       temperature=984.794    |
 | Etotal =872.714    grad(E)=96.983     E(BOND)=328.267    E(ANGL)=392.198    |
 | E(IMPR)=78.134     E(VDW )=14.755     E(CDIH)=37.148     E(NOE )=22.212     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1685.252        E(kin)=775.744       temperature=967.465    |
 | Etotal =909.508    grad(E)=101.468    E(BOND)=306.049    E(ANGL)=441.279    |
 | E(IMPR)=88.466     E(VDW )=15.277     E(CDIH)=33.011     E(NOE )=25.427     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1690.648        E(kin)=783.793       temperature=977.503    |
 | Etotal =906.856    grad(E)=99.791     E(BOND)=317.152    E(ANGL)=410.453    |
 | E(IMPR)=109.503    E(VDW )=15.442     E(CDIH)=29.946     E(NOE )=24.360     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1695.989        E(kin)=783.540       temperature=977.188    |
 | Etotal =912.448    grad(E)=101.527    E(BOND)=310.755    E(ANGL)=429.588    |
 | E(IMPR)=108.473    E(VDW )=16.324     E(CDIH)=34.504     E(NOE )=12.804     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1690.608        E(kin)=801.205       temperature=999.219    |
 | Etotal =889.403    grad(E)=100.538    E(BOND)=301.714    E(ANGL)=411.684    |
 | E(IMPR)=103.186    E(VDW )=15.861     E(CDIH)=33.593     E(NOE )=23.365     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1685.039        E(kin)=782.142       temperature=975.445    |
 | Etotal =902.896    grad(E)=99.872     E(BOND)=333.929    E(ANGL)=391.114    |
 | E(IMPR)=107.349    E(VDW )=15.940     E(CDIH)=34.829     E(NOE )=19.734     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1691.716        E(kin)=744.422       temperature=928.402    |
 | Etotal =947.294    grad(E)=101.338    E(BOND)=337.068    E(ANGL)=417.320    |
 | E(IMPR)=117.843    E(VDW )=14.718     E(CDIH)=33.582     E(NOE )=26.762     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1707.710        E(kin)=768.062       temperature=957.885    |
 | Etotal =939.648    grad(E)=103.496    E(BOND)=369.091    E(ANGL)=388.819    |
 | E(IMPR)=117.272    E(VDW )=13.438     E(CDIH)=26.534     E(NOE )=24.494     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1711.742        E(kin)=800.313       temperature=998.106    |
 | Etotal =911.430    grad(E)=103.897    E(BOND)=325.257    E(ANGL)=409.247    |
 | E(IMPR)=114.255    E(VDW )=12.977     E(CDIH)=28.062     E(NOE )=21.632     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1708.302        E(kin)=783.787       temperature=977.496    |
 | Etotal =924.515    grad(E)=101.102    E(BOND)=308.704    E(ANGL)=413.588    |
 | E(IMPR)=125.424    E(VDW )=13.138     E(CDIH)=31.228     E(NOE )=32.432     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1709.718        E(kin)=798.077       temperature=995.318    |
 | Etotal =911.641    grad(E)=101.469    E(BOND)=290.914    E(ANGL)=404.445    |
 | E(IMPR)=142.392    E(VDW )=13.882     E(CDIH)=29.418     E(NOE )=30.590     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1714.635        E(kin)=807.775       temperature=1007.412   |
 | Etotal =906.861    grad(E)=101.769    E(BOND)=298.710    E(ANGL)=438.380    |
 | E(IMPR)=104.434    E(VDW )=15.247     E(CDIH)=30.140     E(NOE )=19.950     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1702.998        E(kin)=826.543       temperature=1030.819   |
 | Etotal =876.455    grad(E)=98.028     E(BOND)=289.036    E(ANGL)=381.997    |
 | E(IMPR)=120.858    E(VDW )=15.005     E(CDIH)=33.541     E(NOE )=36.018     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1710.262        E(kin)=817.860       temperature=1019.990   |
 | Etotal =892.402    grad(E)=103.061    E(BOND)=299.480    E(ANGL)=404.279    |
 | E(IMPR)=117.332    E(VDW )=15.535     E(CDIH)=32.277     E(NOE )=23.500     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1719.220        E(kin)=756.107       temperature=942.975    |
 | Etotal =963.113    grad(E)=103.864    E(BOND)=342.290    E(ANGL)=439.389    |
 | E(IMPR)=115.004    E(VDW )=14.752     E(CDIH)=30.801     E(NOE )=20.878     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1687.059        E(kin)=773.209       temperature=964.303    |
 | Etotal =913.850    grad(E)=101.621    E(BOND)=306.755    E(ANGL)=430.498    |
 | E(IMPR)=115.027    E(VDW )=16.116     E(CDIH)=32.356     E(NOE )=13.098     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1682.792        E(kin)=859.659       temperature=1072.119   |
 | Etotal =823.133    grad(E)=93.667     E(BOND)=284.913    E(ANGL)=359.452    |
 | E(IMPR)=102.545    E(VDW )=17.981     E(CDIH)=39.694     E(NOE )=18.548     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1713.370        E(kin)=790.373       temperature=985.710    |
 | Etotal =922.997    grad(E)=103.119    E(BOND)=324.159    E(ANGL)=391.593    |
 | E(IMPR)=134.727    E(VDW )=18.569     E(CDIH)=34.632     E(NOE )=19.317     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1711.489        E(kin)=790.850       temperature=986.305    |
 | Etotal =920.638    grad(E)=105.355    E(BOND)=273.024    E(ANGL)=422.113    |
 | E(IMPR)=148.898    E(VDW )=18.676     E(CDIH)=40.473     E(NOE )=17.455     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1709.236        E(kin)=795.400       temperature=991.979    |
 | Etotal =913.835    grad(E)=103.810    E(BOND)=321.008    E(ANGL)=385.057    |
 | E(IMPR)=134.650    E(VDW )=17.891     E(CDIH)=39.857     E(NOE )=15.374     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1698.916        E(kin)=837.937       temperature=1045.029   |
 | Etotal =860.979    grad(E)=97.351     E(BOND)=268.292    E(ANGL)=404.159    |
 | E(IMPR)=115.742    E(VDW )=18.579     E(CDIH)=34.021     E(NOE )=20.186     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1718.146        E(kin)=799.739       temperature=997.390    |
 | Etotal =918.408    grad(E)=99.650     E(BOND)=292.130    E(ANGL)=435.930    |
 | E(IMPR)=100.949    E(VDW )=18.538     E(CDIH)=41.287     E(NOE )=29.574     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1719.686        E(kin)=797.836       temperature=995.017    |
 | Etotal =921.849    grad(E)=100.539    E(BOND)=319.207    E(ANGL)=395.692    |
 | E(IMPR)=115.395    E(VDW )=17.198     E(CDIH)=53.329     E(NOE )=21.028     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1736.059        E(kin)=791.671       temperature=987.328    |
 | Etotal =944.388    grad(E)=99.601     E(BOND)=299.820    E(ANGL)=453.452    |
 | E(IMPR)=93.976     E(VDW )=16.377     E(CDIH)=61.608     E(NOE )=19.156     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1725.944        E(kin)=783.130       temperature=976.676    |
 | Etotal =942.814    grad(E)=101.490    E(BOND)=305.281    E(ANGL)=410.182    |
 | E(IMPR)=126.667    E(VDW )=16.108     E(CDIH)=54.073     E(NOE )=30.503     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1712.570        E(kin)=806.480       temperature=1005.797   |
 | Etotal =906.090    grad(E)=99.701     E(BOND)=305.900    E(ANGL)=389.337    |
 | E(IMPR)=112.636    E(VDW )=15.411     E(CDIH)=59.055     E(NOE )=23.751     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1742.046        E(kin)=755.373       temperature=942.059    |
 | Etotal =986.673    grad(E)=101.314    E(BOND)=359.157    E(ANGL)=410.590    |
 | E(IMPR)=120.332    E(VDW )=15.024     E(CDIH)=62.425     E(NOE )=19.145     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1741.773        E(kin)=817.627       temperature=1019.700   |
 | Etotal =924.146    grad(E)=99.469     E(BOND)=303.968    E(ANGL)=414.173    |
 | E(IMPR)=108.413    E(VDW )=14.628     E(CDIH)=59.967     E(NOE )=22.997     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1734.909        E(kin)=823.746       temperature=1027.330   |
 | Etotal =911.164    grad(E)=100.308    E(BOND)=295.235    E(ANGL)=413.735    |
 | E(IMPR)=110.984    E(VDW )=14.582     E(CDIH)=56.706     E(NOE )=19.922     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1724.235        E(kin)=760.754       temperature=948.770    |
 | Etotal =963.481    grad(E)=102.818    E(BOND)=319.559    E(ANGL)=410.204    |
 | E(IMPR)=149.680    E(VDW )=16.445     E(CDIH)=48.214     E(NOE )=19.379     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1722.078        E(kin)=814.833       temperature=1016.214   |
 | Etotal =907.246    grad(E)=98.810     E(BOND)=287.870    E(ANGL)=421.240    |
 | E(IMPR)=119.867    E(VDW )=18.141     E(CDIH)=44.982     E(NOE )=15.146     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1682.793        E(kin)=839.691       temperature=1047.216   |
 | Etotal =843.102    grad(E)=96.916     E(BOND)=312.052    E(ANGL)=367.942    |
 | E(IMPR)=92.321     E(VDW )=18.396     E(CDIH)=37.446     E(NOE )=14.946     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1688.297        E(kin)=804.713       temperature=1003.593   |
 | Etotal =883.584    grad(E)=98.783     E(BOND)=311.644    E(ANGL)=410.804    |
 | E(IMPR)=87.224     E(VDW )=18.177     E(CDIH)=32.062     E(NOE )=23.673     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1700.222        E(kin)=789.646       temperature=984.803    |
 | Etotal =910.576    grad(E)=98.481     E(BOND)=325.785    E(ANGL)=378.251    |
 | E(IMPR)=119.104    E(VDW )=18.501     E(CDIH)=31.703     E(NOE )=37.232     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1707.408        E(kin)=808.640       temperature=1008.492   |
 | Etotal =898.768    grad(E)=95.778     E(BOND)=305.972    E(ANGL)=393.538    |
 | E(IMPR)=122.794    E(VDW )=18.582     E(CDIH)=32.843     E(NOE )=25.039     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1723.590        E(kin)=757.329       temperature=944.499    |
 | Etotal =966.261    grad(E)=100.213    E(BOND)=366.964    E(ANGL)=406.982    |
 | E(IMPR)=112.328    E(VDW )=18.827     E(CDIH)=36.371     E(NOE )=24.788     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1719.890        E(kin)=831.020       temperature=1036.403   |
 | Etotal =888.870    grad(E)=101.479    E(BOND)=243.814    E(ANGL)=466.365    |
 | E(IMPR)=108.671    E(VDW )=17.435     E(CDIH)=34.394     E(NOE )=18.190     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1710.319        E(kin)=750.164       temperature=935.563    |
 | Etotal =960.155    grad(E)=101.598    E(BOND)=324.100    E(ANGL)=441.623    |
 | E(IMPR)=117.547    E(VDW )=17.680     E(CDIH)=31.732     E(NOE )=27.472     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1693.756        E(kin)=770.917       temperature=961.445    |
 | Etotal =922.839    grad(E)=95.830     E(BOND)=306.735    E(ANGL)=415.626    |
 | E(IMPR)=120.011    E(VDW )=17.418     E(CDIH)=34.555     E(NOE )=28.493     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1691.940        E(kin)=818.475       temperature=1020.757   |
 | Etotal =873.465    grad(E)=93.019     E(BOND)=277.069    E(ANGL)=414.922    |
 | E(IMPR)=100.771    E(VDW )=18.044     E(CDIH)=41.761     E(NOE )=20.897     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1692.715        E(kin)=817.278       temperature=1019.264   |
 | Etotal =875.437    grad(E)=95.381     E(BOND)=269.687    E(ANGL)=408.934    |
 | E(IMPR)=120.906    E(VDW )=18.197     E(CDIH)=37.112     E(NOE )=20.602     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1721.321        E(kin)=760.252       temperature=948.144    |
 | Etotal =961.069    grad(E)=102.666    E(BOND)=302.704    E(ANGL)=442.235    |
 | E(IMPR)=141.083    E(VDW )=17.723     E(CDIH)=35.220     E(NOE )=22.105     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1719.597        E(kin)=777.578       temperature=969.752    |
 | Etotal =942.019    grad(E)=99.571     E(BOND)=311.902    E(ANGL)=439.316    |
 | E(IMPR)=122.096    E(VDW )=17.518     E(CDIH)=33.592     E(NOE )=17.595     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1681.030        E(kin)=798.480       temperature=995.820    |
 | Etotal =882.550    grad(E)=93.593     E(BOND)=285.885    E(ANGL)=394.953    |
 | E(IMPR)=123.391    E(VDW )=16.618     E(CDIH)=36.526     E(NOE )=25.177     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1687.970        E(kin)=773.381       temperature=964.518    |
 | Etotal =914.589    grad(E)=97.656     E(BOND)=294.832    E(ANGL)=418.978    |
 | E(IMPR)=114.486    E(VDW )=15.498     E(CDIH)=33.306     E(NOE )=37.490     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1713.998        E(kin)=806.289       temperature=1005.559   |
 | Etotal =907.709    grad(E)=97.441     E(BOND)=288.647    E(ANGL)=414.479    |
 | E(IMPR)=129.751    E(VDW )=16.844     E(CDIH)=35.823     E(NOE )=22.164     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1726.762        E(kin)=817.687       temperature=1019.774   |
 | Etotal =909.074    grad(E)=97.497     E(BOND)=287.546    E(ANGL)=403.230    |
 | E(IMPR)=128.141    E(VDW )=18.730     E(CDIH)=46.738     E(NOE )=24.689     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1716.530        E(kin)=766.504       temperature=955.941    |
 | Etotal =950.026    grad(E)=97.406     E(BOND)=313.079    E(ANGL)=408.120    |
 | E(IMPR)=140.471    E(VDW )=18.838     E(CDIH)=43.565     E(NOE )=25.954     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1703.588        E(kin)=787.845       temperature=982.557    |
 | Etotal =915.743    grad(E)=99.037     E(BOND)=299.650    E(ANGL)=407.321    |
 | E(IMPR)=115.929    E(VDW )=18.098     E(CDIH)=43.915     E(NOE )=30.830     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1681.346        E(kin)=754.407       temperature=940.855    |
 | Etotal =926.939    grad(E)=99.745     E(BOND)=258.007    E(ANGL)=461.162    |
 | E(IMPR)=134.546    E(VDW )=17.559     E(CDIH)=39.630     E(NOE )=16.035     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1716.816        E(kin)=787.285       temperature=981.858    |
 | Etotal =929.531    grad(E)=100.385    E(BOND)=318.888    E(ANGL)=415.026    |
 | E(IMPR)=114.101    E(VDW )=16.570     E(CDIH)=47.104     E(NOE )=17.842     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1697.471        E(kin)=786.196       temperature=980.501    |
 | Etotal =911.274    grad(E)=100.754    E(BOND)=306.925    E(ANGL)=398.655    |
 | E(IMPR)=129.355    E(VDW )=15.918     E(CDIH)=43.360     E(NOE )=17.061     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1702.409        E(kin)=856.123       temperature=1067.709   |
 | Etotal =846.286    grad(E)=96.652     E(BOND)=320.503    E(ANGL)=332.245    |
 | E(IMPR)=112.890    E(VDW )=17.565     E(CDIH)=38.011     E(NOE )=25.072     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1709.408        E(kin)=740.972       temperature=924.099    |
 | Etotal =968.436    grad(E)=99.745     E(BOND)=314.399    E(ANGL)=449.377    |
 | E(IMPR)=124.900    E(VDW )=19.545     E(CDIH)=37.347     E(NOE )=22.867     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1726.828        E(kin)=784.917       temperature=978.905    |
 | Etotal =941.912    grad(E)=103.381    E(BOND)=352.712    E(ANGL)=379.062    |
 | E(IMPR)=131.742    E(VDW )=21.129     E(CDIH)=38.924     E(NOE )=18.343     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1732.551        E(kin)=837.592       temperature=1044.598   |
 | Etotal =894.959    grad(E)=98.851     E(BOND)=274.642    E(ANGL)=433.598    |
 | E(IMPR)=104.407    E(VDW )=23.301     E(CDIH)=40.377     E(NOE )=18.634     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1734.629        E(kin)=747.689       temperature=932.476    |
 | Etotal =986.940    grad(E)=104.799    E(BOND)=315.629    E(ANGL)=459.526    |
 | E(IMPR)=125.604    E(VDW )=24.432     E(CDIH)=40.130     E(NOE )=21.619     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1722.660        E(kin)=839.266       temperature=1046.686   |
 | Etotal =883.394    grad(E)=96.044     E(BOND)=274.051    E(ANGL)=413.634    |
 | E(IMPR)=114.244    E(VDW )=24.308     E(CDIH)=35.915     E(NOE )=21.242     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1715.298        E(kin)=810.827       temperature=1011.219   |
 | Etotal =904.470    grad(E)=98.037     E(BOND)=304.473    E(ANGL)=421.607    |
 | E(IMPR)=95.376     E(VDW )=23.345     E(CDIH)=39.163     E(NOE )=20.505     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1711.309        E(kin)=812.328       temperature=1013.091   |
 | Etotal =898.981    grad(E)=97.386     E(BOND)=260.584    E(ANGL)=447.336    |
 | E(IMPR)=107.559    E(VDW )=24.257     E(CDIH)=43.089     E(NOE )=16.155     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1736.678        E(kin)=828.541       temperature=1033.311   |
 | Etotal =908.137    grad(E)=99.977     E(BOND)=304.954    E(ANGL)=388.416    |
 | E(IMPR)=116.224    E(VDW )=22.896     E(CDIH)=47.236     E(NOE )=28.410     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1740.806        E(kin)=773.092       temperature=964.158    |
 | Etotal =967.714    grad(E)=104.070    E(BOND)=297.294    E(ANGL)=444.801    |
 | E(IMPR)=140.478    E(VDW )=22.643     E(CDIH)=50.422     E(NOE )=12.075     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1744.055        E(kin)=796.091       temperature=992.841    |
 | Etotal =947.963    grad(E)=102.723    E(BOND)=279.171    E(ANGL)=442.132    |
 | E(IMPR)=140.884    E(VDW )=20.814     E(CDIH)=48.618     E(NOE )=16.345     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1744.438        E(kin)=768.817       temperature=958.826    |
 | Etotal =975.621    grad(E)=105.360    E(BOND)=305.661    E(ANGL)=470.568    |
 | E(IMPR)=116.554    E(VDW )=19.973     E(CDIH)=47.765     E(NOE )=15.099     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1727.640        E(kin)=808.929       temperature=1008.852   |
 | Etotal =918.711    grad(E)=96.915     E(BOND)=324.297    E(ANGL)=410.785    |
 | E(IMPR)=105.415    E(VDW )=19.738     E(CDIH)=43.863     E(NOE )=14.612     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1683.547        E(kin)=761.184       temperature=949.306    |
 | Etotal =922.363    grad(E)=99.727     E(BOND)=276.235    E(ANGL)=444.851    |
 | E(IMPR)=124.793    E(VDW )=19.047     E(CDIH)=34.328     E(NOE )=23.109     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1688.934        E(kin)=813.545       temperature=1014.608   |
 | Etotal =875.389    grad(E)=99.586     E(BOND)=261.895    E(ANGL)=429.278    |
 | E(IMPR)=119.791    E(VDW )=17.200     E(CDIH)=28.262     E(NOE )=18.962     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1701.163        E(kin)=793.580       temperature=989.709    |
 | Etotal =907.583    grad(E)=100.602    E(BOND)=324.758    E(ANGL)=408.371    |
 | E(IMPR)=97.455     E(VDW )=17.627     E(CDIH)=34.803     E(NOE )=24.570     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1711.420        E(kin)=769.270       temperature=959.391    |
 | Etotal =942.150    grad(E)=100.917    E(BOND)=325.643    E(ANGL)=431.695    |
 | E(IMPR)=106.697    E(VDW )=16.005     E(CDIH)=41.693     E(NOE )=20.418     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1715.400        E(kin)=782.712       temperature=976.155    |
 | Etotal =932.688    grad(E)=103.368    E(BOND)=302.317    E(ANGL)=444.915    |
 | E(IMPR)=112.952    E(VDW )=16.296     E(CDIH)=35.714     E(NOE )=20.494     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1713.634        E(kin)=782.442       temperature=975.818    |
 | Etotal =931.192    grad(E)=104.719    E(BOND)=300.030    E(ANGL)=453.747    |
 | E(IMPR)=104.024    E(VDW )=16.158     E(CDIH)=39.798     E(NOE )=17.435     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1687.176        E(kin)=811.600       temperature=1012.183   |
 | Etotal =875.576    grad(E)=96.616     E(BOND)=287.115    E(ANGL)=449.018    |
 | E(IMPR)=77.575     E(VDW )=14.953     E(CDIH)=36.146     E(NOE )=10.768     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1677.432        E(kin)=769.391       temperature=959.542    |
 | Etotal =908.041    grad(E)=98.947     E(BOND)=330.596    E(ANGL)=415.306    |
 | E(IMPR)=100.307    E(VDW )=15.920     E(CDIH)=27.675     E(NOE )=18.236     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2721.196        E(kin)=776.287       temperature=968.142    |
 | Etotal =1944.909   grad(E)=111.687    E(BOND)=318.930    E(ANGL)=401.867    |
 | E(IMPR)=119.057    E(VDW )=10.358     E(CDIH)=1070.999   E(NOE )=23.699     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1504.692        E(kin)=790.013       temperature=985.261    |
 | Etotal =714.678    grad(E)=73.243     E(BOND)=183.764    E(ANGL)=336.434    |
 | E(IMPR)=83.598     E(VDW )=11.253     E(CDIH)=30.295     E(NOE )=69.334     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03712     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1508.519        E(kin)=790.013       temperature=985.261    |
 | Etotal =718.506    grad(E)=73.243     E(BOND)=183.764    E(ANGL)=336.434    |
 | E(IMPR)=83.598     E(VDW )=15.081     E(CDIH)=30.295     E(NOE )=69.334     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1523.985        E(kin)=700.114       temperature=873.143    |
 | Etotal =823.871    grad(E)=77.177     E(BOND)=220.773    E(ANGL)=368.207    |
 | E(IMPR)=81.858     E(VDW )=25.890     E(CDIH)=54.358     E(NOE )=72.785     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.970159     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1533.237        E(kin)=700.114       temperature=873.143    |
 | Etotal =833.123    grad(E)=77.179     E(BOND)=220.773    E(ANGL)=368.207    |
 | E(IMPR)=81.858     E(VDW )=35.142     E(CDIH)=54.358     E(NOE )=72.785     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1419.816        E(kin)=715.733       temperature=892.622    |
 | Etotal =704.083    grad(E)=71.968     E(BOND)=167.165    E(ANGL)=318.451    |
 | E(IMPR)=85.134     E(VDW )=34.278     E(CDIH)=37.317     E(NOE )=61.738     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05014     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1432.045        E(kin)=715.733       temperature=892.622    |
 | Etotal =716.313    grad(E)=71.973     E(BOND)=167.165    E(ANGL)=318.451    |
 | E(IMPR)=85.134     E(VDW )=46.507     E(CDIH)=37.317     E(NOE )=61.738     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1399.316        E(kin)=642.192       temperature=800.906    |
 | Etotal =757.124    grad(E)=78.786     E(BOND)=213.753    E(ANGL)=316.767    |
 | E(IMPR)=80.937     E(VDW )=44.038     E(CDIH)=43.055     E(NOE )=58.574     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00113     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1415.115        E(kin)=642.192       temperature=800.906    |
 | Etotal =772.924    grad(E)=78.787     E(BOND)=213.753    E(ANGL)=316.767    |
 | E(IMPR)=80.937     E(VDW )=59.837     E(CDIH)=43.055     E(NOE )=58.574     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1282.741        E(kin)=589.455       temperature=735.135    |
 | Etotal =693.286    grad(E)=76.943     E(BOND)=204.524    E(ANGL)=288.549    |
 | E(IMPR)=74.199     E(VDW )=24.213     E(CDIH)=32.612     E(NOE )=69.190     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.980180     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1290.283        E(kin)=589.455       temperature=735.135    |
 | Etotal =700.828    grad(E)=76.944     E(BOND)=204.524    E(ANGL)=288.549    |
 | E(IMPR)=74.199     E(VDW )=31.755     E(CDIH)=32.612     E(NOE )=69.190     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1170.715        E(kin)=577.930       temperature=720.762    |
 | Etotal =592.786    grad(E)=74.116     E(BOND)=185.065    E(ANGL)=231.791    |
 | E(IMPR)=78.162     E(VDW )=24.788     E(CDIH)=14.852     E(NOE )=58.129     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02966     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1178.289        E(kin)=577.930       temperature=720.762    |
 | Etotal =600.360    grad(E)=74.124     E(BOND)=185.065    E(ANGL)=231.791    |
 | E(IMPR)=78.162     E(VDW )=32.362     E(CDIH)=14.852     E(NOE )=58.129     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1131.324        E(kin)=505.799       temperature=630.804    |
 | Etotal =625.525    grad(E)=74.798     E(BOND)=189.090    E(ANGL)=245.814    |
 | E(IMPR)=70.975     E(VDW )=35.431     E(CDIH)=16.030     E(NOE )=68.185     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.970468     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1142.239        E(kin)=505.799       temperature=630.804    |
 | Etotal =636.440    grad(E)=74.804     E(BOND)=189.090    E(ANGL)=245.814    |
 | E(IMPR)=70.975     E(VDW )=46.346     E(CDIH)=16.030     E(NOE )=68.185     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1041.901        E(kin)=502.572       temperature=626.780    |
 | Etotal =539.329    grad(E)=65.857     E(BOND)=134.294    E(ANGL)=235.459    |
 | E(IMPR)=52.089     E(VDW )=29.436     E(CDIH)=32.419     E(NOE )=55.632     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04463     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1049.804        E(kin)=502.572       temperature=626.780    |
 | Etotal =547.232    grad(E)=65.867     E(BOND)=134.294    E(ANGL)=235.459    |
 | E(IMPR)=52.089     E(VDW )=37.339     E(CDIH)=32.419     E(NOE )=55.632     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=980.007         E(kin)=435.383       temperature=542.986    |
 | Etotal =544.624    grad(E)=63.755     E(BOND)=149.187    E(ANGL)=234.703    |
 | E(IMPR)=47.412     E(VDW )=33.147     E(CDIH)=16.850     E(NOE )=63.325     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987247     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=988.726         E(kin)=435.383       temperature=542.986    |
 | Etotal =553.343    grad(E)=63.750     E(BOND)=149.187    E(ANGL)=234.703    |
 | E(IMPR)=47.412     E(VDW )=41.866     E(CDIH)=16.850     E(NOE )=63.325     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=916.689         E(kin)=398.729       temperature=497.273    |
 | Etotal =517.960    grad(E)=65.165     E(BOND)=134.380    E(ANGL)=224.872    |
 | E(IMPR)=47.731     E(VDW )=35.075     E(CDIH)=26.668     E(NOE )=49.234     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994546     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=926.064         E(kin)=398.729       temperature=497.273    |
 | Etotal =527.334    grad(E)=65.171     E(BOND)=134.380    E(ANGL)=224.872    |
 | E(IMPR)=47.731     E(VDW )=44.449     E(CDIH)=26.668     E(NOE )=49.234     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=853.514         E(kin)=348.956       temperature=435.199    |
 | Etotal =504.558    grad(E)=62.921     E(BOND)=137.707    E(ANGL)=211.633    |
 | E(IMPR)=42.679     E(VDW )=36.231     E(CDIH)=14.718     E(NOE )=61.590     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967109     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=861.640         E(kin)=348.956       temperature=435.199    |
 | Etotal =512.684    grad(E)=62.949     E(BOND)=137.707    E(ANGL)=211.633    |
 | E(IMPR)=42.679     E(VDW )=44.356     E(CDIH)=14.718     E(NOE )=61.590     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=753.877         E(kin)=304.164       temperature=379.337    |
 | Etotal =449.713    grad(E)=59.488     E(BOND)=108.174    E(ANGL)=177.912    |
 | E(IMPR)=50.339     E(VDW )=28.269     E(CDIH)=16.273     E(NOE )=68.745     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.948342     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=759.041         E(kin)=304.164       temperature=379.337    |
 | Etotal =454.877    grad(E)=59.524     E(BOND)=108.174    E(ANGL)=177.912    |
 | E(IMPR)=50.339     E(VDW )=33.433     E(CDIH)=16.273     E(NOE )=68.745     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=668.734         E(kin)=287.054       temperature=357.998    |
 | Etotal =381.680    grad(E)=55.983     E(BOND)=102.339    E(ANGL)=148.270    |
 | E(IMPR)=31.560     E(VDW )=14.471     E(CDIH)=16.775     E(NOE )=68.265     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02285     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=669.884         E(kin)=287.054       temperature=357.998    |
 | Etotal =382.830    grad(E)=55.989     E(BOND)=102.339    E(ANGL)=148.270    |
 | E(IMPR)=31.560     E(VDW )=15.620     E(CDIH)=16.775     E(NOE )=68.265     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=595.975         E(kin)=254.773       temperature=317.738    |
 | Etotal =341.203    grad(E)=52.411     E(BOND)=74.438     E(ANGL)=133.982    |
 | E(IMPR)=35.431     E(VDW )=18.597     E(CDIH)=13.317     E(NOE )=65.438     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05913     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=597.310         E(kin)=254.773       temperature=317.738    |
 | Etotal =342.537    grad(E)=52.432     E(BOND)=74.438     E(ANGL)=133.982    |
 | E(IMPR)=35.431     E(VDW )=19.931     E(CDIH)=13.317     E(NOE )=65.438     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=507.364         E(kin)=206.898       temperature=258.032    |
 | Etotal =300.466    grad(E)=50.183     E(BOND)=66.884     E(ANGL)=111.771    |
 | E(IMPR)=28.000     E(VDW )=18.663     E(CDIH)=17.293     E(NOE )=57.855     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03213     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=509.517         E(kin)=206.898       temperature=258.032    |
 | Etotal =302.619    grad(E)=50.181     E(BOND)=66.884     E(ANGL)=111.771    |
 | E(IMPR)=28.000     E(VDW )=20.816     E(CDIH)=17.293     E(NOE )=57.855     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=429.122         E(kin)=150.665       temperature=187.901    |
 | Etotal =278.458    grad(E)=46.144     E(BOND)=69.076     E(ANGL)=97.067     |
 | E(IMPR)=21.905     E(VDW )=12.235     E(CDIH)=10.535     E(NOE )=67.640     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.939504     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=427.235         E(kin)=150.665       temperature=187.901    |
 | Etotal =276.570    grad(E)=46.114     E(BOND)=69.076     E(ANGL)=97.067     |
 | E(IMPR)=21.905     E(VDW )=10.347     E(CDIH)=10.535     E(NOE )=67.640     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=348.629         E(kin)=118.413       temperature=147.678    |
 | Etotal =230.216    grad(E)=40.458     E(BOND)=52.398     E(ANGL)=73.420     |
 | E(IMPR)=22.422     E(VDW )=6.903      E(CDIH)=8.504      E(NOE )=66.569     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.984521     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=346.921         E(kin)=118.413       temperature=147.678    |
 | Etotal =228.508    grad(E)=40.467     E(BOND)=52.398     E(ANGL)=73.420     |
 | E(IMPR)=22.422     E(VDW )=5.196      E(CDIH)=8.504      E(NOE )=66.569     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=263.746         E(kin)=77.240        temperature=96.329     |
 | Etotal =186.507    grad(E)=33.180     E(BOND)=31.820     E(ANGL)=62.539     |
 | E(IMPR)=14.628     E(VDW )=4.158      E(CDIH)=15.273     E(NOE )=58.088     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.963292     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =134.353    grad(E)=3.455      E(BOND)=5.323      E(ANGL)=24.160     |
 | E(IMPR)=4.342      E(VDW )=29.645     E(CDIH)=11.885     E(NOE )=58.998     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.623    grad(E)=2.748      E(BOND)=5.471      E(ANGL)=23.255     |
 | E(IMPR)=3.660      E(VDW )=24.124     E(CDIH)=10.065     E(NOE )=61.049     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =123.620    grad(E)=1.909      E(BOND)=5.180      E(ANGL)=22.462     |
 | E(IMPR)=3.375      E(VDW )=21.297     E(CDIH)=9.866      E(NOE )=61.439     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.936    grad(E)=1.205      E(BOND)=4.760      E(ANGL)=21.237     |
 | E(IMPR)=3.244      E(VDW )=20.121     E(CDIH)=10.808     E(NOE )=60.767     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.607    grad(E)=1.437      E(BOND)=4.383      E(ANGL)=20.446     |
 | E(IMPR)=3.156      E(VDW )=19.349     E(CDIH)=11.109     E(NOE )=61.164     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.231    grad(E)=1.305      E(BOND)=4.456      E(ANGL)=19.699     |
 | E(IMPR)=2.957      E(VDW )=18.341     E(CDIH)=11.037     E(NOE )=61.742     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.302    grad(E)=1.115      E(BOND)=4.034      E(ANGL)=19.446     |
 | E(IMPR)=2.833      E(VDW )=18.153     E(CDIH)=10.672     E(NOE )=62.164     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.441    grad(E)=0.834      E(BOND)=4.091      E(ANGL)=19.184     |
 | E(IMPR)=2.825      E(VDW )=17.541     E(CDIH)=10.290     E(NOE )=62.510     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.665    grad(E)=0.821      E(BOND)=3.859      E(ANGL)=18.656     |
 | E(IMPR)=2.828      E(VDW )=17.443     E(CDIH)=10.261     E(NOE )=62.618     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.053    grad(E)=0.759      E(BOND)=4.025      E(ANGL)=18.790     |
 | E(IMPR)=2.809      E(VDW )=17.132     E(CDIH)=10.809     E(NOE )=61.487     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.568    grad(E)=0.777      E(BOND)=4.133      E(ANGL)=18.943     |
 | E(IMPR)=2.891      E(VDW )=16.910     E(CDIH)=11.135     E(NOE )=60.555     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.114    grad(E)=0.496      E(BOND)=4.127      E(ANGL)=19.040     |
 | E(IMPR)=2.928      E(VDW )=16.294     E(CDIH)=11.170     E(NOE )=60.555     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.748    grad(E)=0.727      E(BOND)=4.089      E(ANGL)=19.066     |
 | E(IMPR)=2.958      E(VDW )=16.214     E(CDIH)=10.916     E(NOE )=60.504     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.359    grad(E)=0.884      E(BOND)=3.980      E(ANGL)=18.901     |
 | E(IMPR)=3.022      E(VDW )=16.209     E(CDIH)=11.054     E(NOE )=60.192     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.964    grad(E)=0.677      E(BOND)=3.718      E(ANGL)=18.408     |
 | E(IMPR)=3.021      E(VDW )=16.105     E(CDIH)=11.281     E(NOE )=60.430     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.649    grad(E)=0.536      E(BOND)=3.734      E(ANGL)=18.366     |
 | E(IMPR)=2.945      E(VDW )=16.186     E(CDIH)=11.241     E(NOE )=60.177     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.372    grad(E)=0.482      E(BOND)=3.909      E(ANGL)=18.457     |
 | E(IMPR)=2.947      E(VDW )=15.989     E(CDIH)=11.294     E(NOE )=59.775     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.204    grad(E)=0.441      E(BOND)=3.908      E(ANGL)=18.645     |
 | E(IMPR)=3.008      E(VDW )=15.685     E(CDIH)=11.411     E(NOE )=59.547     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.081    grad(E)=0.417      E(BOND)=3.903      E(ANGL)=18.779     |
 | E(IMPR)=2.948      E(VDW )=15.578     E(CDIH)=11.346     E(NOE )=59.527     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.959    grad(E)=0.407      E(BOND)=3.832      E(ANGL)=18.672     |
 | E(IMPR)=2.909      E(VDW )=15.637     E(CDIH)=11.198     E(NOE )=59.711     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.839    grad(E)=0.337      E(BOND)=3.746      E(ANGL)=18.343     |
 | E(IMPR)=2.907      E(VDW )=15.768     E(CDIH)=11.191     E(NOE )=59.884     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.752    grad(E)=0.260      E(BOND)=3.834      E(ANGL)=18.337     |
 | E(IMPR)=2.928      E(VDW )=15.601     E(CDIH)=11.162     E(NOE )=59.888     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.690    grad(E)=0.265      E(BOND)=3.840      E(ANGL)=18.258     |
 | E(IMPR)=2.904      E(VDW )=15.678     E(CDIH)=11.099     E(NOE )=59.910     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.611    grad(E)=0.373      E(BOND)=3.814      E(ANGL)=18.365     |
 | E(IMPR)=2.894      E(VDW )=15.592     E(CDIH)=11.116     E(NOE )=59.830     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.520    grad(E)=0.295      E(BOND)=3.766      E(ANGL)=18.457     |
 | E(IMPR)=2.946      E(VDW )=15.462     E(CDIH)=11.151     E(NOE )=59.737     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.428    grad(E)=0.241      E(BOND)=3.814      E(ANGL)=18.551     |
 | E(IMPR)=2.926      E(VDW )=15.430     E(CDIH)=11.098     E(NOE )=59.609     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.322    grad(E)=0.366      E(BOND)=3.822      E(ANGL)=18.478     |
 | E(IMPR)=2.945      E(VDW )=15.527     E(CDIH)=11.078     E(NOE )=59.471     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.206    grad(E)=0.330      E(BOND)=3.869      E(ANGL)=18.197     |
 | E(IMPR)=2.972      E(VDW )=15.727     E(CDIH)=11.094     E(NOE )=59.348     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.119    grad(E)=0.381      E(BOND)=3.778      E(ANGL)=18.032     |
 | E(IMPR)=3.024      E(VDW )=15.931     E(CDIH)=11.121     E(NOE )=59.232     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.986    grad(E)=0.385      E(BOND)=3.620      E(ANGL)=18.152     |
 | E(IMPR)=3.080      E(VDW )=16.036     E(CDIH)=11.218     E(NOE )=58.879     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.856    grad(E)=0.459      E(BOND)=3.612      E(ANGL)=18.198     |
 | E(IMPR)=3.146      E(VDW )=15.966     E(CDIH)=11.273     E(NOE )=58.662     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.710    grad(E)=0.341      E(BOND)=3.755      E(ANGL)=18.324     |
 | E(IMPR)=3.214      E(VDW )=15.938     E(CDIH)=11.246     E(NOE )=58.234     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.592    grad(E)=0.355      E(BOND)=3.797      E(ANGL)=18.415     |
 | E(IMPR)=3.204      E(VDW )=16.068     E(CDIH)=11.206     E(NOE )=57.902     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.476    grad(E)=0.479      E(BOND)=3.791      E(ANGL)=18.279     |
 | E(IMPR)=3.260      E(VDW )=16.149     E(CDIH)=11.179     E(NOE )=57.818     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.395    grad(E)=0.381      E(BOND)=3.717      E(ANGL)=18.192     |
 | E(IMPR)=3.269      E(VDW )=16.131     E(CDIH)=11.121     E(NOE )=57.964     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.326    grad(E)=0.196      E(BOND)=3.598      E(ANGL)=18.147     |
 | E(IMPR)=3.233      E(VDW )=16.138     E(CDIH)=10.814     E(NOE )=58.396     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.281    grad(E)=0.279      E(BOND)=3.549      E(ANGL)=18.203     |
 | E(IMPR)=3.168      E(VDW )=16.063     E(CDIH)=10.549     E(NOE )=58.749     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.209    grad(E)=0.318      E(BOND)=3.528      E(ANGL)=18.193     |
 | E(IMPR)=3.181      E(VDW )=15.930     E(CDIH)=10.528     E(NOE )=58.850     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.142    grad(E)=0.274      E(BOND)=3.593      E(ANGL)=18.172     |
 | E(IMPR)=3.182      E(VDW )=15.843     E(CDIH)=10.582     E(NOE )=58.771     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.082    grad(E)=0.210      E(BOND)=3.621      E(ANGL)=18.110     |
 | E(IMPR)=3.227      E(VDW )=15.921     E(CDIH)=10.558     E(NOE )=58.645     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.100 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.100  E(NOE)=  42.525

 NOEPRI: RMS diff. =   0.085,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.085,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.850498E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.626  Energy=    0.009 C=    1.000 Equil=  -70.065 Delta=   -5.439
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.319  Energy=    0.033 C=    1.000 Equil=  -31.762 Delta=  -10.443
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.687
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.68715     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.364846E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.490
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.489618     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.385
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.384926     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_17.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_17.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.139980977E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.19849     -0.25238      0.19177
         ang. mom. [amu A/ps]  :  29370.63431  -5457.83980  57831.46815
         kin. ener. [Kcal/mol] :      4.49635
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1544.615        E(kin)=765.087       temperature=954.174    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1910.813        E(kin)=749.262       temperature=934.438    |
 | Etotal =1161.551   grad(E)=60.950     E(BOND)=220.933    E(ANGL)=417.149    |
 | E(IMPR)=93.514     E(VDW )=12.787     E(CDIH)=134.935    E(NOE )=282.234    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1843.112        E(kin)=793.836       temperature=990.028    |
 | Etotal =1049.276   grad(E)=58.203     E(BOND)=240.373    E(ANGL)=374.261    |
 | E(IMPR)=107.790    E(VDW )=14.226     E(CDIH)=116.488    E(NOE )=196.138    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1818.774        E(kin)=797.749       temperature=994.909    |
 | Etotal =1021.024   grad(E)=57.224     E(BOND)=222.212    E(ANGL)=411.169    |
 | E(IMPR)=84.050     E(VDW )=17.088     E(CDIH)=122.730    E(NOE )=163.775    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1782.119        E(kin)=817.457       temperature=1019.487   |
 | Etotal =964.662    grad(E)=55.764     E(BOND)=195.742    E(ANGL)=385.362    |
 | E(IMPR)=97.736     E(VDW )=20.922     E(CDIH)=93.385     E(NOE )=171.516    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1762.695        E(kin)=796.009       temperature=992.738    |
 | Etotal =966.686    grad(E)=56.620     E(BOND)=201.171    E(ANGL)=367.288    |
 | E(IMPR)=107.213    E(VDW )=23.819     E(CDIH)=107.202    E(NOE )=159.993    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1736.682        E(kin)=781.287       temperature=974.377    |
 | Etotal =955.396    grad(E)=52.096     E(BOND)=184.237    E(ANGL)=401.331    |
 | E(IMPR)=80.836     E(VDW )=27.461     E(CDIH)=105.758    E(NOE )=155.774    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1726.839        E(kin)=810.668       temperature=1011.021   |
 | Etotal =916.171    grad(E)=56.368     E(BOND)=192.516    E(ANGL)=343.305    |
 | E(IMPR)=81.140     E(VDW )=33.235     E(CDIH)=91.280     E(NOE )=174.696    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1691.536        E(kin)=749.601       temperature=934.861    |
 | Etotal =941.935    grad(E)=58.586     E(BOND)=209.950    E(ANGL)=362.005    |
 | E(IMPR)=95.364     E(VDW )=36.596     E(CDIH)=88.520     E(NOE )=149.499    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1778.121        E(kin)=821.571       temperature=1024.618   |
 | Etotal =956.550    grad(E)=55.409     E(BOND)=209.653    E(ANGL)=363.617    |
 | E(IMPR)=77.076     E(VDW )=36.731     E(CDIH)=104.127    E(NOE )=165.347    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1746.336        E(kin)=772.542       temperature=963.471    |
 | Etotal =973.795    grad(E)=56.899     E(BOND)=202.000    E(ANGL)=404.387    |
 | E(IMPR)=70.062     E(VDW )=34.446     E(CDIH)=107.050    E(NOE )=155.849    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1719.368        E(kin)=818.696       temperature=1021.033   |
 | Etotal =900.672    grad(E)=54.700     E(BOND)=176.212    E(ANGL)=347.234    |
 | E(IMPR)=84.067     E(VDW )=29.771     E(CDIH)=100.486    E(NOE )=162.903    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1717.842        E(kin)=819.724       temperature=1022.314   |
 | Etotal =898.118    grad(E)=54.790     E(BOND)=198.311    E(ANGL)=357.452    |
 | E(IMPR)=80.419     E(VDW )=28.603     E(CDIH)=95.416     E(NOE )=137.917    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1726.078        E(kin)=798.735       temperature=996.138    |
 | Etotal =927.342    grad(E)=56.410     E(BOND)=229.101    E(ANGL)=353.124    |
 | E(IMPR)=95.182     E(VDW )=29.046     E(CDIH)=86.643     E(NOE )=134.246    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1722.461        E(kin)=837.509       temperature=1044.495   |
 | Etotal =884.952    grad(E)=55.153     E(BOND)=196.796    E(ANGL)=348.654    |
 | E(IMPR)=95.401     E(VDW )=27.559     E(CDIH)=84.195     E(NOE )=132.347    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1705.152        E(kin)=842.726       temperature=1051.001   |
 | Etotal =862.427    grad(E)=53.745     E(BOND)=190.274    E(ANGL)=359.149    |
 | E(IMPR)=88.243     E(VDW )=26.215     E(CDIH)=88.157     E(NOE )=110.390    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1702.429        E(kin)=797.281       temperature=994.325    |
 | Etotal =905.148    grad(E)=58.977     E(BOND)=214.626    E(ANGL)=348.981    |
 | E(IMPR)=63.702     E(VDW )=24.917     E(CDIH)=112.507    E(NOE )=140.415    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1729.698        E(kin)=830.654       temperature=1035.946   |
 | Etotal =899.044    grad(E)=55.733     E(BOND)=200.592    E(ANGL)=338.264    |
 | E(IMPR)=80.923     E(VDW )=22.209     E(CDIH)=106.205    E(NOE )=150.851    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1677.812        E(kin)=768.044       temperature=957.862    |
 | Etotal =909.768    grad(E)=57.036     E(BOND)=214.428    E(ANGL)=388.217    |
 | E(IMPR)=84.334     E(VDW )=24.284     E(CDIH)=80.551     E(NOE )=117.953    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1635.463        E(kin)=831.405       temperature=1036.882   |
 | Etotal =804.058    grad(E)=54.611     E(BOND)=178.172    E(ANGL)=317.690    |
 | E(IMPR)=78.796     E(VDW )=25.185     E(CDIH)=71.525     E(NOE )=132.691    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1639.826        E(kin)=778.957       temperature=971.473    |
 | Etotal =860.869    grad(E)=56.235     E(BOND)=195.264    E(ANGL)=363.313    |
 | E(IMPR)=87.340     E(VDW )=24.858     E(CDIH)=74.635     E(NOE )=115.458    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1641.075        E(kin)=786.005       temperature=980.262    |
 | Etotal =855.070    grad(E)=55.687     E(BOND)=193.825    E(ANGL)=350.298    |
 | E(IMPR)=88.389     E(VDW )=26.545     E(CDIH)=73.623     E(NOE )=122.391    |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1658.956        E(kin)=826.906       temperature=1031.272   |
 | Etotal =832.050    grad(E)=56.692     E(BOND)=204.491    E(ANGL)=337.403    |
 | E(IMPR)=84.249     E(VDW )=31.319     E(CDIH)=68.561     E(NOE )=106.026    |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1677.664        E(kin)=808.842       temperature=1008.743   |
 | Etotal =868.822    grad(E)=55.081     E(BOND)=179.488    E(ANGL)=379.823    |
 | E(IMPR)=87.217     E(VDW )=35.002     E(CDIH)=63.620     E(NOE )=123.673    |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1682.921        E(kin)=820.575       temperature=1023.376   |
 | Etotal =862.346    grad(E)=54.508     E(BOND)=198.652    E(ANGL)=352.525    |
 | E(IMPR)=97.855     E(VDW )=36.259     E(CDIH)=70.964     E(NOE )=106.090    |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1681.762        E(kin)=784.608       temperature=978.520    |
 | Etotal =897.154    grad(E)=59.918     E(BOND)=243.363    E(ANGL)=408.125    |
 | E(IMPR)=101.371    E(VDW )=36.717     E(CDIH)=71.597     E(NOE )=35.982     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1639.753        E(kin)=803.221       temperature=1001.733   |
 | Etotal =836.532    grad(E)=55.327     E(BOND)=185.852    E(ANGL)=422.044    |
 | E(IMPR)=77.396     E(VDW )=37.637     E(CDIH)=72.855     E(NOE )=40.748     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1578.865        E(kin)=794.191       temperature=990.472    |
 | Etotal =784.674    grad(E)=57.441     E(BOND)=208.416    E(ANGL)=358.674    |
 | E(IMPR)=113.935    E(VDW )=35.358     E(CDIH)=47.896     E(NOE )=20.395     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1514.839        E(kin)=849.476       temperature=1059.419   |
 | Etotal =665.364    grad(E)=52.415     E(BOND)=188.982    E(ANGL)=318.054    |
 | E(IMPR)=66.895     E(VDW )=33.813     E(CDIH)=32.193     E(NOE )=25.428     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1495.188        E(kin)=800.267       temperature=998.049    |
 | Etotal =694.921    grad(E)=53.225     E(BOND)=185.842    E(ANGL)=344.821    |
 | E(IMPR)=66.602     E(VDW )=30.117     E(CDIH)=44.375     E(NOE )=23.163     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1496.237        E(kin)=788.427       temperature=983.283    |
 | Etotal =707.809    grad(E)=53.960     E(BOND)=185.896    E(ANGL)=316.742    |
 | E(IMPR)=83.634     E(VDW )=32.565     E(CDIH)=54.883     E(NOE )=34.089     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1535.669        E(kin)=823.815       temperature=1027.416   |
 | Etotal =711.854    grad(E)=55.218     E(BOND)=189.721    E(ANGL)=331.451    |
 | E(IMPR)=72.999     E(VDW )=35.455     E(CDIH)=55.829     E(NOE )=26.401     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1517.483        E(kin)=816.533       temperature=1018.335   |
 | Etotal =700.950    grad(E)=54.037     E(BOND)=197.664    E(ANGL)=316.807    |
 | E(IMPR)=76.527     E(VDW )=39.422     E(CDIH)=35.897     E(NOE )=34.633     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1534.416        E(kin)=794.221       temperature=990.509    |
 | Etotal =740.195    grad(E)=54.961     E(BOND)=204.903    E(ANGL)=343.546    |
 | E(IMPR)=83.717     E(VDW )=40.508     E(CDIH)=44.491     E(NOE )=23.029     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1562.426        E(kin)=812.954       temperature=1013.872   |
 | Etotal =749.471    grad(E)=57.414     E(BOND)=212.711    E(ANGL)=344.439    |
 | E(IMPR)=83.762     E(VDW )=38.379     E(CDIH)=50.035     E(NOE )=20.146     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1547.216        E(kin)=800.948       temperature=998.898    |
 | Etotal =746.267    grad(E)=56.287     E(BOND)=202.309    E(ANGL)=371.404    |
 | E(IMPR)=70.031     E(VDW )=37.930     E(CDIH)=44.818     E(NOE )=19.775     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1492.036        E(kin)=799.011       temperature=996.482    |
 | Etotal =693.025    grad(E)=55.931     E(BOND)=211.086    E(ANGL)=320.172    |
 | E(IMPR)=67.836     E(VDW )=37.594     E(CDIH)=32.657     E(NOE )=23.679     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1478.683        E(kin)=796.148       temperature=992.911    |
 | Etotal =682.536    grad(E)=56.554     E(BOND)=198.540    E(ANGL)=302.576    |
 | E(IMPR)=68.396     E(VDW )=35.144     E(CDIH)=33.100     E(NOE )=44.780     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1527.884        E(kin)=798.445       temperature=995.776    |
 | Etotal =729.440    grad(E)=56.754     E(BOND)=223.546    E(ANGL)=306.369    |
 | E(IMPR)=78.993     E(VDW )=33.355     E(CDIH)=42.578     E(NOE )=44.599     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1524.195        E(kin)=824.689       temperature=1028.506   |
 | Etotal =699.506    grad(E)=54.562     E(BOND)=170.774    E(ANGL)=345.700    |
 | E(IMPR)=67.694     E(VDW )=31.136     E(CDIH)=50.719     E(NOE )=33.482     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1523.190        E(kin)=819.497       temperature=1022.031   |
 | Etotal =703.693    grad(E)=56.543     E(BOND)=212.709    E(ANGL)=301.730    |
 | E(IMPR)=79.656     E(VDW )=28.507     E(CDIH)=39.326     E(NOE )=41.766     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1509.156        E(kin)=836.452       temperature=1043.177   |
 | Etotal =672.704    grad(E)=54.611     E(BOND)=180.179    E(ANGL)=325.693    |
 | E(IMPR)=76.150     E(VDW )=30.723     E(CDIH)=33.354     E(NOE )=26.604     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1523.000        E(kin)=819.022       temperature=1021.439   |
 | Etotal =703.978    grad(E)=57.443     E(BOND)=195.201    E(ANGL)=316.494    |
 | E(IMPR)=83.835     E(VDW )=36.664     E(CDIH)=28.173     E(NOE )=43.611     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1583.721        E(kin)=794.493       temperature=990.848    |
 | Etotal =789.228    grad(E)=60.798     E(BOND)=245.363    E(ANGL)=331.088    |
 | E(IMPR)=91.895     E(VDW )=39.724     E(CDIH)=38.454     E(NOE )=42.704     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1556.216        E(kin)=818.038       temperature=1020.212   |
 | Etotal =738.178    grad(E)=55.154     E(BOND)=218.562    E(ANGL)=330.671    |
 | E(IMPR)=83.841     E(VDW )=38.261     E(CDIH)=32.699     E(NOE )=34.145     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1529.403        E(kin)=780.818       temperature=973.793    |
 | Etotal =748.585    grad(E)=56.144     E(BOND)=198.656    E(ANGL)=353.235    |
 | E(IMPR)=71.235     E(VDW )=38.484     E(CDIH)=48.255     E(NOE )=38.720     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1548.706        E(kin)=798.546       temperature=995.903    |
 | Etotal =750.159    grad(E)=56.064     E(BOND)=204.323    E(ANGL)=349.114    |
 | E(IMPR)=88.300     E(VDW )=42.938     E(CDIH)=49.834     E(NOE )=15.650     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1540.121        E(kin)=804.812       temperature=1003.717   |
 | Etotal =735.309    grad(E)=55.497     E(BOND)=206.565    E(ANGL)=331.168    |
 | E(IMPR)=75.350     E(VDW )=41.177     E(CDIH)=58.235     E(NOE )=22.813     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1583.022        E(kin)=795.793       temperature=992.469    |
 | Etotal =787.229    grad(E)=59.001     E(BOND)=215.879    E(ANGL)=355.789    |
 | E(IMPR)=81.682     E(VDW )=39.683     E(CDIH)=75.193     E(NOE )=19.003     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1574.965        E(kin)=764.834       temperature=953.858    |
 | Etotal =810.131    grad(E)=59.527     E(BOND)=224.094    E(ANGL)=374.820    |
 | E(IMPR)=78.175     E(VDW )=41.336     E(CDIH)=71.928     E(NOE )=19.779     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1596.763        E(kin)=818.215       temperature=1020.433   |
 | Etotal =778.548    grad(E)=56.323     E(BOND)=187.450    E(ANGL)=353.668    |
 | E(IMPR)=91.208     E(VDW )=44.008     E(CDIH)=73.273     E(NOE )=28.942     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1597.148        E(kin)=811.543       temperature=1012.112   |
 | Etotal =785.605    grad(E)=55.592     E(BOND)=172.834    E(ANGL)=380.191    |
 | E(IMPR)=88.070     E(VDW )=51.365     E(CDIH)=66.334     E(NOE )=26.810     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1573.797        E(kin)=771.787       temperature=962.530    |
 | Etotal =802.010    grad(E)=58.936     E(BOND)=203.823    E(ANGL)=384.085    |
 | E(IMPR)=78.166     E(VDW )=54.686     E(CDIH)=60.614     E(NOE )=20.636     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1577.505        E(kin)=806.720       temperature=1006.096   |
 | Etotal =770.785    grad(E)=58.412     E(BOND)=216.392    E(ANGL)=364.515    |
 | E(IMPR)=71.096     E(VDW )=54.204     E(CDIH)=38.558     E(NOE )=26.021     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1594.822        E(kin)=819.607       temperature=1022.168   |
 | Etotal =775.215    grad(E)=59.295     E(BOND)=236.764    E(ANGL)=375.141    |
 | E(IMPR)=68.288     E(VDW )=50.695     E(CDIH)=29.369     E(NOE )=14.957     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1633.138        E(kin)=819.651       temperature=1022.223   |
 | Etotal =813.487    grad(E)=59.698     E(BOND)=210.784    E(ANGL)=383.617    |
 | E(IMPR)=98.633     E(VDW )=49.762     E(CDIH)=41.992     E(NOE )=28.698     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1630.666        E(kin)=810.999       temperature=1011.433   |
 | Etotal =819.668    grad(E)=59.089     E(BOND)=224.098    E(ANGL)=380.774    |
 | E(IMPR)=90.816     E(VDW )=48.420     E(CDIH)=57.657     E(NOE )=17.903     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1594.246        E(kin)=849.082       temperature=1058.928   |
 | Etotal =745.164    grad(E)=57.296     E(BOND)=210.675    E(ANGL)=341.121    |
 | E(IMPR)=83.057     E(VDW )=41.323     E(CDIH)=40.663     E(NOE )=28.324     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1545.096        E(kin)=805.291       temperature=1004.315   |
 | Etotal =739.805    grad(E)=58.176     E(BOND)=221.470    E(ANGL)=366.222    |
 | E(IMPR)=68.721     E(VDW )=35.203     E(CDIH)=23.097     E(NOE )=25.091     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1566.126        E(kin)=787.463       temperature=982.081    |
 | Etotal =778.663    grad(E)=56.506     E(BOND)=209.882    E(ANGL)=370.954    |
 | E(IMPR)=88.991     E(VDW )=34.057     E(CDIH)=46.660     E(NOE )=28.118     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1565.679        E(kin)=790.514       temperature=985.885    |
 | Etotal =775.165    grad(E)=59.583     E(BOND)=240.401    E(ANGL)=351.663    |
 | E(IMPR)=77.941     E(VDW )=33.524     E(CDIH)=50.379     E(NOE )=21.257     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1620.334        E(kin)=778.205       temperature=970.535    |
 | Etotal =842.129    grad(E)=58.988     E(BOND)=209.852    E(ANGL)=404.976    |
 | E(IMPR)=111.052    E(VDW )=34.779     E(CDIH)=52.440     E(NOE )=29.030     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1643.396        E(kin)=773.828       temperature=965.075    |
 | Etotal =869.568    grad(E)=60.858     E(BOND)=204.627    E(ANGL)=428.031    |
 | E(IMPR)=111.580    E(VDW )=33.315     E(CDIH)=62.855     E(NOE )=29.161     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1588.825        E(kin)=805.740       temperature=1004.875   |
 | Etotal =783.085    grad(E)=58.251     E(BOND)=194.720    E(ANGL)=366.946    |
 | E(IMPR)=92.489     E(VDW )=32.123     E(CDIH)=51.770     E(NOE )=45.037     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1627.764        E(kin)=837.413       temperature=1044.375   |
 | Etotal =790.350    grad(E)=59.723     E(BOND)=212.354    E(ANGL)=378.157    |
 | E(IMPR)=76.318     E(VDW )=35.215     E(CDIH)=50.092     E(NOE )=38.213     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1632.808        E(kin)=778.693       temperature=971.143    |
 | Etotal =854.115    grad(E)=61.173     E(BOND)=241.380    E(ANGL)=406.562    |
 | E(IMPR)=91.241     E(VDW )=37.475     E(CDIH)=43.397     E(NOE )=34.059     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1624.421        E(kin)=772.900       temperature=963.919    |
 | Etotal =851.521    grad(E)=61.676     E(BOND)=217.875    E(ANGL)=431.448    |
 | E(IMPR)=106.789    E(VDW )=37.452     E(CDIH)=47.136     E(NOE )=10.821     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1644.849        E(kin)=795.635       temperature=992.272    |
 | Etotal =849.213    grad(E)=65.771     E(BOND)=258.293    E(ANGL)=402.167    |
 | E(IMPR)=87.495     E(VDW )=33.971     E(CDIH)=29.929     E(NOE )=37.358     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1590.182        E(kin)=788.448       temperature=983.309    |
 | Etotal =801.734    grad(E)=62.838     E(BOND)=257.597    E(ANGL)=363.937    |
 | E(IMPR)=91.426     E(VDW )=29.768     E(CDIH)=30.615     E(NOE )=28.391     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1570.420        E(kin)=784.985       temperature=978.990    |
 | Etotal =785.435    grad(E)=63.020     E(BOND)=250.443    E(ANGL)=359.266    |
 | E(IMPR)=89.021     E(VDW )=27.102     E(CDIH)=37.483     E(NOE )=22.120     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1593.376        E(kin)=841.314       temperature=1049.240   |
 | Etotal =752.063    grad(E)=58.844     E(BOND)=210.103    E(ANGL)=365.671    |
 | E(IMPR)=88.117     E(VDW )=25.074     E(CDIH)=29.836     E(NOE )=33.261     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1632.198        E(kin)=798.726       temperature=996.127    |
 | Etotal =833.472    grad(E)=63.404     E(BOND)=276.973    E(ANGL)=382.954    |
 | E(IMPR)=82.714     E(VDW )=24.665     E(CDIH)=41.213     E(NOE )=24.954     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1576.073        E(kin)=782.306       temperature=975.649    |
 | Etotal =793.767    grad(E)=62.544     E(BOND)=253.492    E(ANGL)=366.125    |
 | E(IMPR)=81.579     E(VDW )=25.198     E(CDIH)=51.778     E(NOE )=15.594     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1558.517        E(kin)=796.788       temperature=993.709    |
 | Etotal =761.730    grad(E)=61.389     E(BOND)=275.403    E(ANGL)=355.395    |
 | E(IMPR)=57.786     E(VDW )=25.611     E(CDIH)=31.252     E(NOE )=16.284     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1527.140        E(kin)=762.153       temperature=950.516    |
 | Etotal =764.986    grad(E)=62.932     E(BOND)=226.308    E(ANGL)=364.098    |
 | E(IMPR)=89.608     E(VDW )=24.722     E(CDIH)=29.652     E(NOE )=30.599     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1600.820        E(kin)=808.867       temperature=1008.775   |
 | Etotal =791.953    grad(E)=61.852     E(BOND)=241.174    E(ANGL)=379.329    |
 | E(IMPR)=82.761     E(VDW )=23.209     E(CDIH)=43.937     E(NOE )=21.543     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1587.261        E(kin)=836.015       temperature=1042.631   |
 | Etotal =751.246    grad(E)=57.934     E(BOND)=228.542    E(ANGL)=355.943    |
 | E(IMPR)=87.949     E(VDW )=22.923     E(CDIH)=36.251     E(NOE )=19.638     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1575.689        E(kin)=817.622       temperature=1019.693   |
 | Etotal =758.068    grad(E)=59.817     E(BOND)=195.079    E(ANGL)=386.385    |
 | E(IMPR)=88.681     E(VDW )=26.825     E(CDIH)=40.950     E(NOE )=20.147     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1596.845        E(kin)=788.966       temperature=983.955    |
 | Etotal =807.879    grad(E)=63.524     E(BOND)=237.673    E(ANGL)=385.775    |
 | E(IMPR)=84.820     E(VDW )=26.439     E(CDIH)=54.777     E(NOE )=18.397     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1564.636        E(kin)=837.291       temperature=1044.223   |
 | Etotal =727.346    grad(E)=60.566     E(BOND)=223.587    E(ANGL)=334.511    |
 | E(IMPR)=75.918     E(VDW )=23.210     E(CDIH)=50.451     E(NOE )=19.669     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1573.200        E(kin)=790.269       temperature=985.579    |
 | Etotal =782.932    grad(E)=62.536     E(BOND)=216.316    E(ANGL)=385.888    |
 | E(IMPR)=87.975     E(VDW )=20.688     E(CDIH)=40.918     E(NOE )=31.146     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1579.827        E(kin)=844.207       temperature=1052.849   |
 | Etotal =735.620    grad(E)=61.943     E(BOND)=239.994    E(ANGL)=353.012    |
 | E(IMPR)=76.475     E(VDW )=18.678     E(CDIH)=27.871     E(NOE )=19.591     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1556.576        E(kin)=776.267       temperature=968.117    |
 | Etotal =780.309    grad(E)=61.885     E(BOND)=234.318    E(ANGL)=372.244    |
 | E(IMPR)=86.167     E(VDW )=16.967     E(CDIH)=35.595     E(NOE )=35.018     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1577.756        E(kin)=776.122       temperature=967.936    |
 | Etotal =801.634    grad(E)=63.338     E(BOND)=235.222    E(ANGL)=395.071    |
 | E(IMPR)=87.785     E(VDW )=16.325     E(CDIH)=36.467     E(NOE )=30.764     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1564.397        E(kin)=815.279       temperature=1016.770   |
 | Etotal =749.118    grad(E)=61.567     E(BOND)=221.309    E(ANGL)=370.502    |
 | E(IMPR)=84.697     E(VDW )=14.640     E(CDIH)=30.415     E(NOE )=27.556     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1573.723        E(kin)=756.771       temperature=943.803    |
 | Etotal =816.951    grad(E)=62.656     E(BOND)=254.689    E(ANGL)=378.361    |
 | E(IMPR)=105.142    E(VDW )=15.172     E(CDIH)=34.937     E(NOE )=28.650     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1567.743        E(kin)=829.343       temperature=1034.311   |
 | Etotal =738.400    grad(E)=57.467     E(BOND)=219.501    E(ANGL)=319.278    |
 | E(IMPR)=110.538    E(VDW )=15.181     E(CDIH)=49.745     E(NOE )=24.157     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1605.661        E(kin)=804.284       temperature=1003.059   |
 | Etotal =801.377    grad(E)=62.146     E(BOND)=247.686    E(ANGL)=382.898    |
 | E(IMPR)=76.809     E(VDW )=15.479     E(CDIH)=63.210     E(NOE )=15.294     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1636.544        E(kin)=820.541       temperature=1023.334   |
 | Etotal =816.003    grad(E)=62.007     E(BOND)=243.764    E(ANGL)=387.051    |
 | E(IMPR)=91.675     E(VDW )=17.925     E(CDIH)=62.244     E(NOE )=13.343     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1625.393        E(kin)=842.691       temperature=1050.958   |
 | Etotal =782.702    grad(E)=59.328     E(BOND)=201.469    E(ANGL)=385.997    |
 | E(IMPR)=100.925    E(VDW )=18.328     E(CDIH)=40.025     E(NOE )=35.958     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1597.280        E(kin)=759.432       temperature=947.122    |
 | Etotal =837.848    grad(E)=64.601     E(BOND)=260.818    E(ANGL)=381.162    |
 | E(IMPR)=79.875     E(VDW )=18.813     E(CDIH)=48.945     E(NOE )=48.235     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1607.008        E(kin)=836.467       temperature=1043.195   |
 | Etotal =770.542    grad(E)=58.648     E(BOND)=241.471    E(ANGL)=362.104    |
 | E(IMPR)=80.987     E(VDW )=17.946     E(CDIH)=46.712     E(NOE )=21.320     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1629.063        E(kin)=756.704       temperature=943.719    |
 | Etotal =872.360    grad(E)=64.902     E(BOND)=277.907    E(ANGL)=399.874    |
 | E(IMPR)=100.285    E(VDW )=17.131     E(CDIH)=42.892     E(NOE )=34.271     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1578.407        E(kin)=842.734       temperature=1051.011   |
 | Etotal =735.673    grad(E)=61.545     E(BOND)=238.439    E(ANGL)=341.508    |
 | E(IMPR)=69.666     E(VDW )=17.991     E(CDIH)=33.378     E(NOE )=34.692     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1543.001        E(kin)=777.021       temperature=969.058    |
 | Etotal =765.980    grad(E)=63.565     E(BOND)=240.055    E(ANGL)=371.308    |
 | E(IMPR)=81.434     E(VDW )=15.684     E(CDIH)=36.162     E(NOE )=21.337     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1549.269        E(kin)=800.160       temperature=997.915    |
 | Etotal =749.109    grad(E)=61.067     E(BOND)=230.762    E(ANGL)=369.329    |
 | E(IMPR)=71.650     E(VDW )=14.752     E(CDIH)=22.069     E(NOE )=40.547     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1563.039        E(kin)=773.064       temperature=964.122    |
 | Etotal =789.975    grad(E)=61.293     E(BOND)=258.661    E(ANGL)=367.584    |
 | E(IMPR)=100.315    E(VDW )=14.671     E(CDIH)=29.114     E(NOE )=19.629     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1577.779        E(kin)=775.393       temperature=967.027    |
 | Etotal =802.386    grad(E)=60.517     E(BOND)=254.470    E(ANGL)=368.487    |
 | E(IMPR)=113.394    E(VDW )=16.546     E(CDIH)=28.868     E(NOE )=20.621     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1585.192        E(kin)=801.978       temperature=1000.183   |
 | Etotal =783.214    grad(E)=59.147     E(BOND)=247.373    E(ANGL)=358.308    |
 | E(IMPR)=108.430    E(VDW )=19.225     E(CDIH)=29.396     E(NOE )=20.480     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1597.672        E(kin)=767.482       temperature=957.161    |
 | Etotal =830.190    grad(E)=63.348     E(BOND)=278.505    E(ANGL)=403.030    |
 | E(IMPR)=94.474     E(VDW )=21.219     E(CDIH)=15.556     E(NOE )=17.405     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1578.008        E(kin)=837.197       temperature=1044.106   |
 | Etotal =740.810    grad(E)=60.264     E(BOND)=235.680    E(ANGL)=362.093    |
 | E(IMPR)=84.122     E(VDW )=23.906     E(CDIH)=19.380     E(NOE )=15.629     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1606.342        E(kin)=778.558       temperature=970.974    |
 | Etotal =827.784    grad(E)=61.183     E(BOND)=225.943    E(ANGL)=452.468    |
 | E(IMPR)=81.421     E(VDW )=28.289     E(CDIH)=21.094     E(NOE )=18.569     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1567.807        E(kin)=812.357       temperature=1013.127   |
 | Etotal =755.450    grad(E)=60.798     E(BOND)=259.224    E(ANGL)=347.754    |
 | E(IMPR)=79.487     E(VDW )=32.548     E(CDIH)=17.069     E(NOE )=19.369     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1577.885        E(kin)=804.002       temperature=1002.707   |
 | Etotal =773.883    grad(E)=60.581     E(BOND)=238.156    E(ANGL)=371.440    |
 | E(IMPR)=98.780     E(VDW )=38.456     E(CDIH)=16.598     E(NOE )=10.453     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1614.941        E(kin)=765.401       temperature=954.565    |
 | Etotal =849.541    grad(E)=64.220     E(BOND)=246.814    E(ANGL)=416.184    |
 | E(IMPR)=80.823     E(VDW )=42.377     E(CDIH)=31.721     E(NOE )=31.622     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1624.346        E(kin)=829.428       temperature=1034.416   |
 | Etotal =794.918    grad(E)=59.891     E(BOND)=209.731    E(ANGL)=402.978    |
 | E(IMPR)=85.108     E(VDW )=42.835     E(CDIH)=27.837     E(NOE )=26.429     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1621.883        E(kin)=780.356       temperature=973.216    |
 | Etotal =841.528    grad(E)=62.480     E(BOND)=274.280    E(ANGL)=380.118    |
 | E(IMPR)=108.536    E(VDW )=38.941     E(CDIH)=17.458     E(NOE )=22.194     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1580.203        E(kin)=812.413       temperature=1013.197   |
 | Etotal =767.789    grad(E)=61.607     E(BOND)=245.471    E(ANGL)=349.532    |
 | E(IMPR)=86.590     E(VDW )=37.114     E(CDIH)=26.546     E(NOE )=22.536     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1593.962        E(kin)=792.560       temperature=988.437    |
 | Etotal =801.402    grad(E)=62.414     E(BOND)=239.508    E(ANGL)=394.291    |
 | E(IMPR)=81.766     E(VDW )=35.097     E(CDIH)=37.113     E(NOE )=13.626     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1587.976        E(kin)=800.705       temperature=998.595    |
 | Etotal =787.271    grad(E)=62.023     E(BOND)=263.816    E(ANGL)=365.999    |
 | E(IMPR)=73.616     E(VDW )=31.939     E(CDIH)=32.000     E(NOE )=19.901     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1562.245        E(kin)=787.750       temperature=982.438    |
 | Etotal =774.495    grad(E)=62.185     E(BOND)=247.749    E(ANGL)=380.219    |
 | E(IMPR)=77.425     E(VDW )=29.975     E(CDIH)=19.805     E(NOE )=19.322     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1578.346        E(kin)=776.736       temperature=968.702    |
 | Etotal =801.609    grad(E)=62.280     E(BOND)=265.183    E(ANGL)=360.121    |
 | E(IMPR)=85.676     E(VDW )=30.892     E(CDIH)=28.844     E(NOE )=30.894     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1579.841        E(kin)=808.672       temperature=1008.530   |
 | Etotal =771.169    grad(E)=61.572     E(BOND)=259.349    E(ANGL)=343.915    |
 | E(IMPR)=83.035     E(VDW )=30.022     E(CDIH)=20.829     E(NOE )=34.019     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1589.243        E(kin)=821.693       temperature=1024.770   |
 | Etotal =767.550    grad(E)=61.617     E(BOND)=243.123    E(ANGL)=348.202    |
 | E(IMPR)=72.415     E(VDW )=30.062     E(CDIH)=32.451     E(NOE )=41.298     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1586.467        E(kin)=782.902       temperature=976.392    |
 | Etotal =803.565    grad(E)=62.813     E(BOND)=258.769    E(ANGL)=382.598    |
 | E(IMPR)=87.220     E(VDW )=26.059     E(CDIH)=28.182     E(NOE )=20.738     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1562.067        E(kin)=816.947       temperature=1018.851   |
 | Etotal =745.120    grad(E)=60.779     E(BOND)=229.609    E(ANGL)=365.100    |
 | E(IMPR)=88.440     E(VDW )=23.562     E(CDIH)=24.110     E(NOE )=14.299     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1526.919        E(kin)=828.899       temperature=1033.757   |
 | Etotal =698.020    grad(E)=62.759     E(BOND)=221.729    E(ANGL)=337.869    |
 | E(IMPR)=69.437     E(VDW )=21.756     E(CDIH)=25.815     E(NOE )=21.414     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1531.929        E(kin)=808.159       temperature=1007.891   |
 | Etotal =723.770    grad(E)=63.000     E(BOND)=248.119    E(ANGL)=353.236    |
 | E(IMPR)=70.158     E(VDW )=22.303     E(CDIH)=17.284     E(NOE )=12.668     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1562.024        E(kin)=795.521       temperature=992.129    |
 | Etotal =766.503    grad(E)=64.572     E(BOND)=260.955    E(ANGL)=347.171    |
 | E(IMPR)=88.889     E(VDW )=20.835     E(CDIH)=24.455     E(NOE )=24.198     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1550.067        E(kin)=791.932       temperature=987.654    |
 | Etotal =758.135    grad(E)=61.178     E(BOND)=246.242    E(ANGL)=353.906    |
 | E(IMPR)=82.897     E(VDW )=19.037     E(CDIH)=21.869     E(NOE )=34.184     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1563.500        E(kin)=788.966       temperature=983.955    |
 | Etotal =774.534    grad(E)=64.135     E(BOND)=251.889    E(ANGL)=370.671    |
 | E(IMPR)=85.230     E(VDW )=17.020     E(CDIH)=26.497     E(NOE )=23.227     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1512.230        E(kin)=786.149       temperature=980.442    |
 | Etotal =726.081    grad(E)=60.558     E(BOND)=213.208    E(ANGL)=373.890    |
 | E(IMPR)=85.275     E(VDW )=16.836     E(CDIH)=20.515     E(NOE )=16.357     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1554.752        E(kin)=827.544       temperature=1032.067   |
 | Etotal =727.208    grad(E)=61.959     E(BOND)=230.789    E(ANGL)=361.312    |
 | E(IMPR)=85.774     E(VDW )=16.712     E(CDIH)=14.223     E(NOE )=18.398     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1547.011        E(kin)=804.399       temperature=1003.202   |
 | Etotal =742.612    grad(E)=60.891     E(BOND)=232.739    E(ANGL)=360.666    |
 | E(IMPR)=89.797     E(VDW )=16.389     E(CDIH)=23.816     E(NOE )=19.205     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1547.717        E(kin)=817.566       temperature=1019.623   |
 | Etotal =730.151    grad(E)=60.346     E(BOND)=212.542    E(ANGL)=391.809    |
 | E(IMPR)=78.535     E(VDW )=15.812     E(CDIH)=21.754     E(NOE )=9.699      |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1564.347        E(kin)=812.779       temperature=1013.653   |
 | Etotal =751.568    grad(E)=60.495     E(BOND)=237.397    E(ANGL)=374.254    |
 | E(IMPR)=76.184     E(VDW )=15.833     E(CDIH)=20.476     E(NOE )=27.425     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1560.427        E(kin)=836.041       temperature=1042.664   |
 | Etotal =724.385    grad(E)=61.303     E(BOND)=230.446    E(ANGL)=360.716    |
 | E(IMPR)=66.725     E(VDW )=18.144     E(CDIH)=25.610     E(NOE )=22.744     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1576.384        E(kin)=812.701       temperature=1013.556   |
 | Etotal =763.683    grad(E)=61.829     E(BOND)=243.108    E(ANGL)=371.425    |
 | E(IMPR)=73.833     E(VDW )=20.943     E(CDIH)=28.912     E(NOE )=25.462     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1581.357        E(kin)=792.039       temperature=987.788    |
 | Etotal =789.317    grad(E)=60.311     E(BOND)=251.500    E(ANGL)=380.381    |
 | E(IMPR)=85.422     E(VDW )=21.934     E(CDIH)=22.791     E(NOE )=27.291     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1569.163        E(kin)=784.742       temperature=978.687    |
 | Etotal =784.420    grad(E)=65.157     E(BOND)=278.092    E(ANGL)=350.922    |
 | E(IMPR)=86.988     E(VDW )=22.795     E(CDIH)=23.217     E(NOE )=22.407     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1569.958        E(kin)=835.174       temperature=1041.583   |
 | Etotal =734.784    grad(E)=60.218     E(BOND)=237.798    E(ANGL)=344.192    |
 | E(IMPR)=88.428     E(VDW )=21.993     E(CDIH)=15.662     E(NOE )=26.711     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1565.111        E(kin)=782.398       temperature=975.764    |
 | Etotal =782.713    grad(E)=61.071     E(BOND)=246.398    E(ANGL)=376.003    |
 | E(IMPR)=101.633    E(VDW )=20.601     E(CDIH)=17.388     E(NOE )=20.690     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1567.902        E(kin)=771.545       temperature=962.228    |
 | Etotal =796.357    grad(E)=61.769     E(BOND)=248.288    E(ANGL)=404.790    |
 | E(IMPR)=76.355     E(VDW )=22.028     E(CDIH)=24.894     E(NOE )=20.003     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1581.757        E(kin)=810.791       temperature=1011.174   |
 | Etotal =770.966    grad(E)=62.424     E(BOND)=254.622    E(ANGL)=354.905    |
 | E(IMPR)=89.982     E(VDW )=19.534     E(CDIH)=31.318     E(NOE )=20.604     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1598.584        E(kin)=803.292       temperature=1001.821   |
 | Etotal =795.293    grad(E)=63.756     E(BOND)=261.711    E(ANGL)=386.802    |
 | E(IMPR)=87.944     E(VDW )=16.909     E(CDIH)=23.554     E(NOE )=18.374     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1587.810        E(kin)=814.260       temperature=1015.500   |
 | Etotal =773.550    grad(E)=62.425     E(BOND)=223.284    E(ANGL)=400.125    |
 | E(IMPR)=94.861     E(VDW )=15.461     E(CDIH)=16.388     E(NOE )=23.431     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1577.242        E(kin)=825.655       temperature=1029.711   |
 | Etotal =751.587    grad(E)=63.400     E(BOND)=256.739    E(ANGL)=375.028    |
 | E(IMPR)=70.881     E(VDW )=14.106     E(CDIH)=20.535     E(NOE )=14.299     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1565.475        E(kin)=776.362       temperature=968.236    |
 | Etotal =789.113    grad(E)=65.826     E(BOND)=266.574    E(ANGL)=365.463    |
 | E(IMPR)=95.782     E(VDW )=14.169     E(CDIH)=25.008     E(NOE )=22.117     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1565.570        E(kin)=784.483       temperature=978.364    |
 | Etotal =781.087    grad(E)=63.533     E(BOND)=266.767    E(ANGL)=354.135    |
 | E(IMPR)=105.878    E(VDW )=13.555     E(CDIH)=21.368     E(NOE )=19.383     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1554.754        E(kin)=767.560       temperature=957.258    |
 | Etotal =787.194    grad(E)=64.616     E(BOND)=269.592    E(ANGL)=363.432    |
 | E(IMPR)=97.655     E(VDW )=14.360     E(CDIH)=9.017      E(NOE )=33.138     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1540.724        E(kin)=784.186       temperature=977.993    |
 | Etotal =756.538    grad(E)=63.845     E(BOND)=251.879    E(ANGL)=370.924    |
 | E(IMPR)=83.095     E(VDW )=16.038     E(CDIH)=15.091     E(NOE )=19.511     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1581.318        E(kin)=802.972       temperature=1001.422   |
 | Etotal =778.346    grad(E)=66.034     E(BOND)=238.143    E(ANGL)=427.955    |
 | E(IMPR)=59.932     E(VDW )=17.267     E(CDIH)=26.132     E(NOE )=8.917      |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1559.076        E(kin)=795.214       temperature=991.747    |
 | Etotal =763.862    grad(E)=63.263     E(BOND)=255.486    E(ANGL)=368.237    |
 | E(IMPR)=84.119     E(VDW )=17.356     E(CDIH)=16.999     E(NOE )=21.664     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1573.086        E(kin)=773.983       temperature=965.269    |
 | Etotal =799.103    grad(E)=64.506     E(BOND)=255.059    E(ANGL)=401.574    |
 | E(IMPR)=97.807     E(VDW )=17.626     E(CDIH)=14.399     E(NOE )=12.638     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1572.748        E(kin)=790.007       temperature=985.253    |
 | Etotal =782.741    grad(E)=66.707     E(BOND)=248.994    E(ANGL)=397.787    |
 | E(IMPR)=82.944     E(VDW )=17.272     E(CDIH)=17.919     E(NOE )=17.825     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1560.137        E(kin)=791.717       temperature=987.386    |
 | Etotal =768.420    grad(E)=63.600     E(BOND)=275.818    E(ANGL)=366.223    |
 | E(IMPR)=64.207     E(VDW )=17.412     E(CDIH)=20.147     E(NOE )=24.613     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1574.236        E(kin)=819.534       temperature=1022.077   |
 | Etotal =754.702    grad(E)=65.936     E(BOND)=291.777    E(ANGL)=359.419    |
 | E(IMPR)=56.992     E(VDW )=17.632     E(CDIH)=14.213     E(NOE )=14.669     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1566.994        E(kin)=804.040       temperature=1002.754   |
 | Etotal =762.954    grad(E)=66.388     E(BOND)=265.818    E(ANGL)=371.959    |
 | E(IMPR)=66.039     E(VDW )=17.782     E(CDIH)=13.253     E(NOE )=28.104     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1574.579        E(kin)=788.130       temperature=982.912    |
 | Etotal =786.449    grad(E)=65.972     E(BOND)=277.324    E(ANGL)=378.617    |
 | E(IMPR)=74.205     E(VDW )=19.012     E(CDIH)=11.842     E(NOE )=25.449     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1546.345        E(kin)=828.594       temperature=1033.377   |
 | Etotal =717.751    grad(E)=61.682     E(BOND)=228.527    E(ANGL)=366.282    |
 | E(IMPR)=62.780     E(VDW )=17.670     E(CDIH)=21.736     E(NOE )=20.756     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1599.774        E(kin)=821.021       temperature=1023.932   |
 | Etotal =778.753    grad(E)=63.391     E(BOND)=244.115    E(ANGL)=388.186    |
 | E(IMPR)=81.306     E(VDW )=19.880     E(CDIH)=28.430     E(NOE )=16.836     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1586.690        E(kin)=831.368       temperature=1036.837   |
 | Etotal =755.322    grad(E)=63.852     E(BOND)=236.119    E(ANGL)=387.468    |
 | E(IMPR)=72.268     E(VDW )=18.229     E(CDIH)=19.643     E(NOE )=21.594     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1608.724        E(kin)=805.825       temperature=1004.981   |
 | Etotal =802.898    grad(E)=64.230     E(BOND)=259.505    E(ANGL)=397.003    |
 | E(IMPR)=84.056     E(VDW )=17.697     E(CDIH)=16.591     E(NOE )=28.047     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1593.697        E(kin)=806.994       temperature=1006.438   |
 | Etotal =786.703    grad(E)=66.355     E(BOND)=263.817    E(ANGL)=379.806    |
 | E(IMPR)=74.364     E(VDW )=16.281     E(CDIH)=19.603     E(NOE )=32.833     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1616.551        E(kin)=849.638       temperature=1059.621   |
 | Etotal =766.914    grad(E)=64.137     E(BOND)=266.359    E(ANGL)=364.222    |
 | E(IMPR)=71.173     E(VDW )=16.766     E(CDIH)=27.540     E(NOE )=20.852     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1579.343        E(kin)=778.967       temperature=971.484    |
 | Etotal =800.376    grad(E)=67.137     E(BOND)=302.616    E(ANGL)=349.470    |
 | E(IMPR)=77.152     E(VDW )=17.693     E(CDIH)=24.941     E(NOE )=28.505     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1596.588        E(kin)=826.986       temperature=1031.371   |
 | Etotal =769.602    grad(E)=65.274     E(BOND)=267.749    E(ANGL)=366.716    |
 | E(IMPR)=72.987     E(VDW )=20.179     E(CDIH)=24.071     E(NOE )=17.899     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1586.721        E(kin)=785.849       temperature=980.067    |
 | Etotal =800.872    grad(E)=66.688     E(BOND)=235.697    E(ANGL)=427.459    |
 | E(IMPR)=77.767     E(VDW )=24.108     E(CDIH)=26.112     E(NOE )=9.730      |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1618.343        E(kin)=834.747       temperature=1041.050   |
 | Etotal =783.596    grad(E)=67.533     E(BOND)=283.886    E(ANGL)=340.414    |
 | E(IMPR)=85.403     E(VDW )=28.936     E(CDIH)=27.272     E(NOE )=17.685     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1605.693        E(kin)=780.354       temperature=973.215    |
 | Etotal =825.339    grad(E)=66.442     E(BOND)=263.904    E(ANGL)=420.538    |
 | E(IMPR)=73.568     E(VDW )=33.298     E(CDIH)=25.936     E(NOE )=8.095      |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1614.514        E(kin)=793.747       temperature=989.918    |
 | Etotal =820.767    grad(E)=67.252     E(BOND)=307.812    E(ANGL)=353.483    |
 | E(IMPR)=80.804     E(VDW )=33.431     E(CDIH)=23.595     E(NOE )=21.641     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1604.257        E(kin)=842.195       temperature=1050.339   |
 | Etotal =762.062    grad(E)=63.843     E(BOND)=243.652    E(ANGL)=371.492    |
 | E(IMPR)=71.175     E(VDW )=32.828     E(CDIH)=20.341     E(NOE )=22.574     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1603.433        E(kin)=776.265       temperature=968.115    |
 | Etotal =827.167    grad(E)=66.132     E(BOND)=295.233    E(ANGL)=361.311    |
 | E(IMPR)=95.577     E(VDW )=32.631     E(CDIH)=22.524     E(NOE )=19.891     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1608.323        E(kin)=821.965       temperature=1025.109   |
 | Etotal =786.358    grad(E)=65.312     E(BOND)=237.794    E(ANGL)=394.086    |
 | E(IMPR)=65.919     E(VDW )=31.777     E(CDIH)=30.689     E(NOE )=26.093     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1610.985        E(kin)=817.270       temperature=1019.254   |
 | Etotal =793.716    grad(E)=63.960     E(BOND)=250.827    E(ANGL)=395.013    |
 | E(IMPR)=75.187     E(VDW )=34.382     E(CDIH)=18.299     E(NOE )=20.007     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1614.946        E(kin)=770.166       temperature=960.509    |
 | Etotal =844.780    grad(E)=66.729     E(BOND)=265.061    E(ANGL)=425.528    |
 | E(IMPR)=68.197     E(VDW )=33.906     E(CDIH)=17.989     E(NOE )=34.100     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1603.350        E(kin)=766.863       temperature=956.389    |
 | Etotal =836.487    grad(E)=65.812     E(BOND)=281.419    E(ANGL)=407.968    |
 | E(IMPR)=87.232     E(VDW )=33.676     E(CDIH)=18.330     E(NOE )=7.862      |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1609.487        E(kin)=793.290       temperature=989.347    |
 | Etotal =816.197    grad(E)=66.506     E(BOND)=273.904    E(ANGL)=366.868    |
 | E(IMPR)=100.047    E(VDW )=31.556     E(CDIH)=19.956     E(NOE )=23.868     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1620.561        E(kin)=815.177       temperature=1016.643   |
 | Etotal =805.384    grad(E)=65.933     E(BOND)=263.618    E(ANGL)=405.909    |
 | E(IMPR)=68.774     E(VDW )=31.721     E(CDIH)=18.398     E(NOE )=16.963     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1597.611        E(kin)=794.748       temperature=991.166    |
 | Etotal =802.863    grad(E)=66.715     E(BOND)=292.666    E(ANGL)=358.701    |
 | E(IMPR)=87.504     E(VDW )=29.051     E(CDIH)=16.647     E(NOE )=18.294     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1616.573        E(kin)=797.850       temperature=995.034    |
 | Etotal =818.723    grad(E)=67.942     E(BOND)=288.598    E(ANGL)=369.373    |
 | E(IMPR)=86.673     E(VDW )=27.031     E(CDIH)=26.500     E(NOE )=20.548     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1617.783        E(kin)=814.257       temperature=1015.496   |
 | Etotal =803.527    grad(E)=64.691     E(BOND)=245.054    E(ANGL)=397.327    |
 | E(IMPR)=79.762     E(VDW )=25.917     E(CDIH)=36.437     E(NOE )=19.029     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1610.168        E(kin)=810.675       temperature=1011.029   |
 | Etotal =799.493    grad(E)=63.220     E(BOND)=268.857    E(ANGL)=375.475    |
 | E(IMPR)=79.242     E(VDW )=23.317     E(CDIH)=30.438     E(NOE )=22.165     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1610.028        E(kin)=822.118       temperature=1025.300   |
 | Etotal =787.910    grad(E)=64.435     E(BOND)=268.748    E(ANGL)=372.471    |
 | E(IMPR)=82.785     E(VDW )=22.727     E(CDIH)=13.630     E(NOE )=27.548     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1634.975        E(kin)=771.336       temperature=961.968    |
 | Etotal =863.639    grad(E)=68.525     E(BOND)=303.450    E(ANGL)=425.158    |
 | E(IMPR)=64.142     E(VDW )=20.266     E(CDIH)=22.832     E(NOE )=27.790     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1625.739        E(kin)=818.116       temperature=1020.308   |
 | Etotal =807.624    grad(E)=67.503     E(BOND)=284.819    E(ANGL)=385.490    |
 | E(IMPR)=73.050     E(VDW )=18.185     E(CDIH)=15.202     E(NOE )=30.877     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1588.832        E(kin)=871.913       temperature=1087.402   |
 | Etotal =716.919    grad(E)=61.496     E(BOND)=234.875    E(ANGL)=351.944    |
 | E(IMPR)=70.761     E(VDW )=17.695     E(CDIH)=20.134     E(NOE )=21.509     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1605.020        E(kin)=805.358       temperature=1004.398   |
 | Etotal =799.663    grad(E)=65.588     E(BOND)=269.868    E(ANGL)=387.042    |
 | E(IMPR)=93.821     E(VDW )=16.482     E(CDIH)=18.561     E(NOE )=13.889     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1625.569        E(kin)=793.473       temperature=989.576    |
 | Etotal =832.096    grad(E)=63.457     E(BOND)=263.363    E(ANGL)=402.843    |
 | E(IMPR)=99.326     E(VDW )=16.253     E(CDIH)=25.200     E(NOE )=25.110     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1587.505        E(kin)=794.996       temperature=991.474    |
 | Etotal =792.509    grad(E)=64.734     E(BOND)=273.441    E(ANGL)=390.148    |
 | E(IMPR)=75.212     E(VDW )=15.559     E(CDIH)=15.934     E(NOE )=22.215     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1615.598        E(kin)=819.519       temperature=1022.059   |
 | Etotal =796.079    grad(E)=64.296     E(BOND)=270.331    E(ANGL)=388.041    |
 | E(IMPR)=71.649     E(VDW )=16.559     E(CDIH)=20.960     E(NOE )=28.540     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1593.975        E(kin)=784.141       temperature=977.937    |
 | Etotal =809.835    grad(E)=67.313     E(BOND)=273.781    E(ANGL)=393.932    |
 | E(IMPR)=85.105     E(VDW )=17.706     E(CDIH)=25.307     E(NOE )=14.005     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1612.530        E(kin)=777.267       temperature=969.365    |
 | Etotal =835.263    grad(E)=64.819     E(BOND)=247.249    E(ANGL)=446.811    |
 | E(IMPR)=94.406     E(VDW )=20.745     E(CDIH)=14.074     E(NOE )=11.978     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1604.960        E(kin)=773.626       temperature=964.824    |
 | Etotal =831.334    grad(E)=68.050     E(BOND)=277.406    E(ANGL)=414.202    |
 | E(IMPR)=79.714     E(VDW )=21.403     E(CDIH)=14.530     E(NOE )=24.079     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1623.114        E(kin)=831.764       temperature=1037.330   |
 | Etotal =791.350    grad(E)=65.080     E(BOND)=264.361    E(ANGL)=383.498    |
 | E(IMPR)=79.435     E(VDW )=21.448     E(CDIH)=17.619     E(NOE )=24.990     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1617.463        E(kin)=750.946       temperature=936.538    |
 | Etotal =866.518    grad(E)=69.168     E(BOND)=277.797    E(ANGL)=437.862    |
 | E(IMPR)=72.823     E(VDW )=24.686     E(CDIH)=27.447     E(NOE )=25.903     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1622.440        E(kin)=817.000       temperature=1018.917   |
 | Etotal =805.440    grad(E)=68.204     E(BOND)=283.503    E(ANGL)=408.970    |
 | E(IMPR)=54.825     E(VDW )=23.602     E(CDIH)=27.416     E(NOE )=7.125      |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1632.292        E(kin)=783.958       temperature=977.709    |
 | Etotal =848.333    grad(E)=68.333     E(BOND)=289.233    E(ANGL)=392.140    |
 | E(IMPR)=88.444     E(VDW )=23.277     E(CDIH)=23.593     E(NOE )=31.648     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1647.184        E(kin)=836.791       temperature=1043.599   |
 | Etotal =810.394    grad(E)=63.683     E(BOND)=219.794    E(ANGL)=436.218    |
 | E(IMPR)=82.625     E(VDW )=23.370     E(CDIH)=27.818     E(NOE )=20.568     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1651.668        E(kin)=814.108       temperature=1015.311   |
 | Etotal =837.559    grad(E)=65.133     E(BOND)=239.036    E(ANGL)=442.854    |
 | E(IMPR)=84.971     E(VDW )=22.448     E(CDIH)=25.886     E(NOE )=22.364     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1652.491        E(kin)=744.389       temperature=928.361    |
 | Etotal =908.101    grad(E)=68.329     E(BOND)=290.500    E(ANGL)=422.082    |
 | E(IMPR)=114.236    E(VDW )=22.160     E(CDIH)=36.023     E(NOE )=23.100     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1672.263        E(kin)=827.231       temperature=1031.677   |
 | Etotal =845.032    grad(E)=67.937     E(BOND)=276.995    E(ANGL)=403.311    |
 | E(IMPR)=85.120     E(VDW )=21.182     E(CDIH)=32.052     E(NOE )=26.372     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1675.826        E(kin)=789.894       temperature=985.112    |
 | Etotal =885.932    grad(E)=71.722     E(BOND)=316.759    E(ANGL)=397.165    |
 | E(IMPR)=93.805     E(VDW )=20.549     E(CDIH)=32.354     E(NOE )=25.301     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1641.612        E(kin)=837.787       temperature=1044.841   |
 | Etotal =803.826    grad(E)=64.323     E(BOND)=242.579    E(ANGL)=408.502    |
 | E(IMPR)=74.887     E(VDW )=19.370     E(CDIH)=36.154     E(NOE )=22.333     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1625.581        E(kin)=825.236       temperature=1029.189   |
 | Etotal =800.345    grad(E)=70.114     E(BOND)=315.080    E(ANGL)=344.690    |
 | E(IMPR)=70.840     E(VDW )=17.697     E(CDIH)=28.230     E(NOE )=23.808     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1626.879        E(kin)=880.804       temperature=1098.490   |
 | Etotal =746.075    grad(E)=63.647     E(BOND)=244.522    E(ANGL)=344.800    |
 | E(IMPR)=77.870     E(VDW )=17.177     E(CDIH)=23.561     E(NOE )=38.145     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1636.091        E(kin)=789.090       temperature=984.109    |
 | Etotal =847.001    grad(E)=68.114     E(BOND)=297.453    E(ANGL)=414.718    |
 | E(IMPR)=83.033     E(VDW )=15.659     E(CDIH)=21.638     E(NOE )=14.500     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1629.380        E(kin)=756.114       temperature=942.983    |
 | Etotal =873.266    grad(E)=69.554     E(BOND)=309.003    E(ANGL)=420.500    |
 | E(IMPR)=70.038     E(VDW )=17.220     E(CDIH)=29.543     E(NOE )=26.962     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1638.071        E(kin)=766.431       temperature=955.850    |
 | Etotal =871.640    grad(E)=72.270     E(BOND)=318.844    E(ANGL)=394.667    |
 | E(IMPR)=95.330     E(VDW )=18.139     E(CDIH)=26.422     E(NOE )=18.238     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1635.524        E(kin)=794.352       temperature=990.672    |
 | Etotal =841.172    grad(E)=66.990     E(BOND)=260.150    E(ANGL)=415.964    |
 | E(IMPR)=107.591    E(VDW )=20.585     E(CDIH)=18.140     E(NOE )=18.742     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1617.092        E(kin)=843.520       temperature=1051.991   |
 | Etotal =773.572    grad(E)=65.523     E(BOND)=261.040    E(ANGL)=360.526    |
 | E(IMPR)=94.592     E(VDW )=21.494     E(CDIH)=19.217     E(NOE )=16.704     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1618.195        E(kin)=806.902       temperature=1006.323   |
 | Etotal =811.294    grad(E)=66.064     E(BOND)=269.400    E(ANGL)=386.210    |
 | E(IMPR)=90.711     E(VDW )=21.321     E(CDIH)=16.486     E(NOE )=27.166     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1645.898        E(kin)=778.568       temperature=970.987    |
 | Etotal =867.330    grad(E)=73.140     E(BOND)=356.089    E(ANGL)=370.857    |
 | E(IMPR)=74.703     E(VDW )=23.902     E(CDIH)=16.609     E(NOE )=25.170     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1630.245        E(kin)=801.767       temperature=999.920    |
 | Etotal =828.477    grad(E)=67.769     E(BOND)=298.110    E(ANGL)=385.640    |
 | E(IMPR)=74.787     E(VDW )=24.142     E(CDIH)=20.657     E(NOE )=25.140     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1625.685        E(kin)=790.026       temperature=985.277    |
 | Etotal =835.659    grad(E)=67.281     E(BOND)=283.217    E(ANGL)=407.304    |
 | E(IMPR)=75.371     E(VDW )=25.296     E(CDIH)=24.846     E(NOE )=19.624     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1633.090        E(kin)=833.387       temperature=1039.354   |
 | Etotal =799.703    grad(E)=67.884     E(BOND)=276.544    E(ANGL)=398.983    |
 | E(IMPR)=67.220     E(VDW )=24.125     E(CDIH)=23.050     E(NOE )=9.780      |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1647.203        E(kin)=816.334       temperature=1018.087   |
 | Etotal =830.869    grad(E)=68.235     E(BOND)=291.062    E(ANGL)=395.818    |
 | E(IMPR)=86.611     E(VDW )=24.951     E(CDIH)=17.885     E(NOE )=14.543     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1602.274        E(kin)=828.034       temperature=1032.678   |
 | Etotal =774.240    grad(E)=66.332     E(BOND)=271.244    E(ANGL)=375.212    |
 | E(IMPR)=67.402     E(VDW )=25.383     E(CDIH)=16.397     E(NOE )=18.602     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1638.574        E(kin)=801.422       temperature=999.490    |
 | Etotal =837.152    grad(E)=69.534     E(BOND)=309.580    E(ANGL)=398.996    |
 | E(IMPR)=73.507     E(VDW )=25.982     E(CDIH)=16.596     E(NOE )=12.490     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1620.339        E(kin)=796.198       temperature=992.974    |
 | Etotal =824.141    grad(E)=69.508     E(BOND)=289.194    E(ANGL)=408.317    |
 | E(IMPR)=64.546     E(VDW )=25.796     E(CDIH)=15.474     E(NOE )=20.814     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1612.092        E(kin)=778.309       temperature=970.664    |
 | Etotal =833.782    grad(E)=71.411     E(BOND)=316.496    E(ANGL)=398.582    |
 | E(IMPR)=64.667     E(VDW )=29.099     E(CDIH)=12.601     E(NOE )=12.338     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1650.011        E(kin)=817.088       temperature=1019.027   |
 | Etotal =832.923    grad(E)=68.084     E(BOND)=286.926    E(ANGL)=421.805    |
 | E(IMPR)=64.707     E(VDW )=30.063     E(CDIH)=15.928     E(NOE )=13.494     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1610.981        E(kin)=835.245       temperature=1041.671   |
 | Etotal =775.736    grad(E)=65.612     E(BOND)=291.994    E(ANGL)=340.880    |
 | E(IMPR)=74.373     E(VDW )=27.791     E(CDIH)=17.748     E(NOE )=22.950     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1626.557        E(kin)=819.966       temperature=1022.616   |
 | Etotal =806.591    grad(E)=67.960     E(BOND)=275.191    E(ANGL)=389.390    |
 | E(IMPR)=77.931     E(VDW )=25.965     E(CDIH)=21.578     E(NOE )=16.536     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1622.286        E(kin)=735.924       temperature=917.804    |
 | Etotal =886.361    grad(E)=71.973     E(BOND)=318.436    E(ANGL)=427.953    |
 | E(IMPR)=69.707     E(VDW )=24.629     E(CDIH)=24.259     E(NOE )=21.378     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1610.646        E(kin)=869.440       temperature=1084.318   |
 | Etotal =741.206    grad(E)=65.609     E(BOND)=263.774    E(ANGL)=356.969    |
 | E(IMPR)=63.962     E(VDW )=25.979     E(CDIH)=15.437     E(NOE )=15.084     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1611.697        E(kin)=766.232       temperature=955.602    |
 | Etotal =845.465    grad(E)=69.684     E(BOND)=312.343    E(ANGL)=394.543    |
 | E(IMPR)=73.727     E(VDW )=27.176     E(CDIH)=18.526     E(NOE )=19.150     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1620.948        E(kin)=789.761       temperature=984.947    |
 | Etotal =831.187    grad(E)=70.408     E(BOND)=305.031    E(ANGL)=400.738    |
 | E(IMPR)=67.967     E(VDW )=29.702     E(CDIH)=16.568     E(NOE )=11.180     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1609.925        E(kin)=768.740       temperature=958.731    |
 | Etotal =841.185    grad(E)=71.315     E(BOND)=272.787    E(ANGL)=399.560    |
 | E(IMPR)=97.059     E(VDW )=30.670     E(CDIH)=20.594     E(NOE )=20.514     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1641.095        E(kin)=784.307       temperature=978.145    |
 | Etotal =856.788    grad(E)=70.197     E(BOND)=320.578    E(ANGL)=380.757    |
 | E(IMPR)=85.865     E(VDW )=29.530     E(CDIH)=18.314     E(NOE )=21.744     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1605.809        E(kin)=785.519       temperature=979.655    |
 | Etotal =820.290    grad(E)=69.548     E(BOND)=258.847    E(ANGL)=409.102    |
 | E(IMPR)=89.224     E(VDW )=31.710     E(CDIH)=17.439     E(NOE )=13.968     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1594.891        E(kin)=801.546       temperature=999.644    |
 | Etotal =793.345    grad(E)=66.181     E(BOND)=304.674    E(ANGL)=361.523    |
 | E(IMPR)=70.406     E(VDW )=28.634     E(CDIH)=13.508     E(NOE )=14.600     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1611.124        E(kin)=836.542       temperature=1043.289   |
 | Etotal =774.582    grad(E)=69.065     E(BOND)=292.004    E(ANGL)=343.045    |
 | E(IMPR)=77.276     E(VDW )=26.567     E(CDIH)=12.879     E(NOE )=22.811     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1599.760        E(kin)=801.185       temperature=999.194    |
 | Etotal =798.575    grad(E)=70.984     E(BOND)=296.475    E(ANGL)=376.200    |
 | E(IMPR)=73.319     E(VDW )=25.471     E(CDIH)=15.163     E(NOE )=11.946     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1611.530        E(kin)=789.298       temperature=984.369    |
 | Etotal =822.232    grad(E)=69.052     E(BOND)=312.484    E(ANGL)=376.622    |
 | E(IMPR)=71.924     E(VDW )=24.334     E(CDIH)=24.629     E(NOE )=12.238     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1640.301        E(kin)=795.566       temperature=992.186    |
 | Etotal =844.735    grad(E)=70.614     E(BOND)=290.707    E(ANGL)=413.224    |
 | E(IMPR)=81.022     E(VDW )=20.456     E(CDIH)=27.800     E(NOE )=11.526     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1593.545        E(kin)=794.423       temperature=990.761    |
 | Etotal =799.122    grad(E)=71.942     E(BOND)=298.014    E(ANGL)=362.851    |
 | E(IMPR)=87.712     E(VDW )=17.143     E(CDIH)=14.168     E(NOE )=19.235     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1587.364        E(kin)=801.137       temperature=999.134    |
 | Etotal =786.227    grad(E)=69.911     E(BOND)=319.449    E(ANGL)=334.110    |
 | E(IMPR)=83.304     E(VDW )=15.714     E(CDIH)=12.062     E(NOE )=21.587     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1619.372        E(kin)=825.772       temperature=1029.858   |
 | Etotal =793.600    grad(E)=69.916     E(BOND)=283.161    E(ANGL)=394.215    |
 | E(IMPR)=70.950     E(VDW )=15.021     E(CDIH)=14.289     E(NOE )=15.964     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1618.356        E(kin)=808.872       temperature=1008.781   |
 | Etotal =809.483    grad(E)=68.665     E(BOND)=313.121    E(ANGL)=374.340    |
 | E(IMPR)=63.799     E(VDW )=14.918     E(CDIH)=20.457     E(NOE )=22.847     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1608.140        E(kin)=821.338       temperature=1024.328   |
 | Etotal =786.802    grad(E)=69.132     E(BOND)=269.123    E(ANGL)=398.922    |
 | E(IMPR)=71.656     E(VDW )=16.295     E(CDIH)=13.857     E(NOE )=16.949     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1604.330        E(kin)=845.074       temperature=1053.930   |
 | Etotal =759.255    grad(E)=67.374     E(BOND)=315.651    E(ANGL)=323.552    |
 | E(IMPR)=84.819     E(VDW )=18.692     E(CDIH)=9.674      E(NOE )=6.868      |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1629.263        E(kin)=767.957       temperature=957.754    |
 | Etotal =861.306    grad(E)=70.613     E(BOND)=302.183    E(ANGL)=430.552    |
 | E(IMPR)=82.586     E(VDW )=19.672     E(CDIH)=11.697     E(NOE )=14.617     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1623.207        E(kin)=792.377       temperature=988.209    |
 | Etotal =830.829    grad(E)=71.189     E(BOND)=272.834    E(ANGL)=444.714    |
 | E(IMPR)=74.104     E(VDW )=20.277     E(CDIH)=9.779      E(NOE )=9.121      |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1620.783        E(kin)=795.256       temperature=991.799    |
 | Etotal =825.528    grad(E)=68.837     E(BOND)=268.138    E(ANGL)=427.604    |
 | E(IMPR)=85.905     E(VDW )=20.327     E(CDIH)=8.047      E(NOE )=15.506     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1611.383        E(kin)=825.110       temperature=1029.032   |
 | Etotal =786.273    grad(E)=70.294     E(BOND)=269.258    E(ANGL)=391.258    |
 | E(IMPR)=75.904     E(VDW )=20.022     E(CDIH)=9.477      E(NOE )=20.354     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1609.739        E(kin)=777.032       temperature=969.072    |
 | Etotal =832.706    grad(E)=68.040     E(BOND)=301.167    E(ANGL)=392.786    |
 | E(IMPR)=81.425     E(VDW )=21.546     E(CDIH)=10.934     E(NOE )=24.849     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1595.880        E(kin)=788.930       temperature=983.910    |
 | Etotal =806.950    grad(E)=67.777     E(BOND)=272.677    E(ANGL)=372.383    |
 | E(IMPR)=101.166    E(VDW )=24.421     E(CDIH)=18.863     E(NOE )=17.441     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1621.852        E(kin)=818.445       temperature=1020.719   |
 | Etotal =803.408    grad(E)=67.537     E(BOND)=297.562    E(ANGL)=373.169    |
 | E(IMPR)=76.375     E(VDW )=27.044     E(CDIH)=10.997     E(NOE )=18.261     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1641.542        E(kin)=860.709       temperature=1073.429   |
 | Etotal =780.833    grad(E)=68.729     E(BOND)=269.495    E(ANGL)=379.617    |
 | E(IMPR)=74.366     E(VDW )=27.597     E(CDIH)=11.094     E(NOE )=18.663     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1619.601        E(kin)=795.228       temperature=991.765    |
 | Etotal =824.373    grad(E)=67.965     E(BOND)=287.049    E(ANGL)=406.312    |
 | E(IMPR)=75.615     E(VDW )=25.890     E(CDIH)=13.519     E(NOE )=15.989     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1639.312        E(kin)=842.715       temperature=1050.988   |
 | Etotal =796.597    grad(E)=62.767     E(BOND)=274.886    E(ANGL)=381.695    |
 | E(IMPR)=85.411     E(VDW )=22.918     E(CDIH)=18.644     E(NOE )=13.043     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1643.591        E(kin)=789.611       temperature=984.759    |
 | Etotal =853.980    grad(E)=70.056     E(BOND)=288.925    E(ANGL)=385.879    |
 | E(IMPR)=105.493    E(VDW )=20.204     E(CDIH)=26.048     E(NOE )=27.432     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1664.084        E(kin)=841.261       temperature=1049.174   |
 | Etotal =822.823    grad(E)=67.629     E(BOND)=262.816    E(ANGL)=396.308    |
 | E(IMPR)=87.863     E(VDW )=19.174     E(CDIH)=34.608     E(NOE )=22.054     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1625.953        E(kin)=826.324       temperature=1030.546   |
 | Etotal =799.629    grad(E)=67.511     E(BOND)=271.486    E(ANGL)=394.003    |
 | E(IMPR)=79.221     E(VDW )=17.692     E(CDIH)=25.473     E(NOE )=11.754     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1622.295        E(kin)=777.926       temperature=970.186    |
 | Etotal =844.370    grad(E)=68.724     E(BOND)=328.293    E(ANGL)=391.425    |
 | E(IMPR)=69.560     E(VDW )=17.499     E(CDIH)=23.782     E(NOE )=13.812     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1605.961        E(kin)=854.724       temperature=1065.965   |
 | Etotal =751.236    grad(E)=64.290     E(BOND)=258.259    E(ANGL)=358.178    |
 | E(IMPR)=74.710     E(VDW )=17.882     E(CDIH)=24.085     E(NOE )=18.121     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1612.817        E(kin)=760.601       temperature=948.579    |
 | Etotal =852.216    grad(E)=66.983     E(BOND)=275.173    E(ANGL)=457.547    |
 | E(IMPR)=73.141     E(VDW )=19.160     E(CDIH)=14.978     E(NOE )=12.216     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1621.290        E(kin)=833.783       temperature=1039.848   |
 | Etotal =787.507    grad(E)=66.236     E(BOND)=269.662    E(ANGL)=375.583    |
 | E(IMPR)=83.610     E(VDW )=19.022     E(CDIH)=14.865     E(NOE )=24.764     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1598.091        E(kin)=773.964       temperature=965.245    |
 | Etotal =824.127    grad(E)=67.002     E(BOND)=294.887    E(ANGL)=408.121    |
 | E(IMPR)=73.869     E(VDW )=20.446     E(CDIH)=13.607     E(NOE )=13.197     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1620.404        E(kin)=836.885       temperature=1043.717   |
 | Etotal =783.518    grad(E)=63.540     E(BOND)=242.124    E(ANGL)=414.402    |
 | E(IMPR)=76.328     E(VDW )=21.200     E(CDIH)=17.502     E(NOE )=11.963     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1616.437        E(kin)=761.527       temperature=949.735    |
 | Etotal =854.909    grad(E)=69.057     E(BOND)=294.063    E(ANGL)=398.535    |
 | E(IMPR)=109.941    E(VDW )=21.780     E(CDIH)=12.157     E(NOE )=18.434     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1608.542        E(kin)=816.779       temperature=1018.642   |
 | Etotal =791.763    grad(E)=63.305     E(BOND)=262.490    E(ANGL)=379.636    |
 | E(IMPR)=92.706     E(VDW )=20.931     E(CDIH)=9.893      E(NOE )=26.107     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1615.300        E(kin)=755.773       temperature=942.558    |
 | Etotal =859.527    grad(E)=69.836     E(BOND)=324.894    E(ANGL)=399.966    |
 | E(IMPR)=84.735     E(VDW )=21.803     E(CDIH)=9.818      E(NOE )=18.312     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1595.867        E(kin)=714.067       temperature=890.545    |
 | Etotal =881.800    grad(E)=69.065     E(BOND)=297.457    E(ANGL)=446.301    |
 | E(IMPR)=95.123     E(VDW )=21.805     E(CDIH)=9.744      E(NOE )=11.371     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1627.338        E(kin)=804.282       temperature=1003.056   |
 | Etotal =823.056    grad(E)=65.086     E(BOND)=265.903    E(ANGL)=373.815    |
 | E(IMPR)=126.520    E(VDW )=23.243     E(CDIH)=13.703     E(NOE )=19.873     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1626.700        E(kin)=840.489       temperature=1048.211   |
 | Etotal =786.211    grad(E)=68.503     E(BOND)=291.329    E(ANGL)=348.300    |
 | E(IMPR)=86.092     E(VDW )=22.092     E(CDIH)=12.975     E(NOE )=25.424     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1635.181        E(kin)=765.792       temperature=955.054    |
 | Etotal =869.388    grad(E)=66.154     E(BOND)=261.994    E(ANGL)=459.800    |
 | E(IMPR)=92.427     E(VDW )=23.758     E(CDIH)=17.253     E(NOE )=14.157     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1606.339        E(kin)=781.060       temperature=974.094    |
 | Etotal =825.279    grad(E)=68.354     E(BOND)=291.437    E(ANGL)=380.133    |
 | E(IMPR)=91.626     E(VDW )=21.682     E(CDIH)=19.159     E(NOE )=21.242     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1621.972        E(kin)=848.418       temperature=1058.099   |
 | Etotal =773.555    grad(E)=64.706     E(BOND)=263.604    E(ANGL)=367.434    |
 | E(IMPR)=88.021     E(VDW )=20.154     E(CDIH)=21.880     E(NOE )=12.461     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1644.665        E(kin)=751.973       temperature=937.819    |
 | Etotal =892.692    grad(E)=70.922     E(BOND)=300.449    E(ANGL)=437.237    |
 | E(IMPR)=99.737     E(VDW )=19.387     E(CDIH)=24.375     E(NOE )=11.507     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1619.036        E(kin)=823.745       temperature=1027.329   |
 | Etotal =795.291    grad(E)=66.373     E(BOND)=296.979    E(ANGL)=362.234    |
 | E(IMPR)=82.912     E(VDW )=19.713     E(CDIH)=21.415     E(NOE )=12.038     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1613.967        E(kin)=790.465       temperature=985.824    |
 | Etotal =823.502    grad(E)=68.539     E(BOND)=293.153    E(ANGL)=369.946    |
 | E(IMPR)=88.420     E(VDW )=18.876     E(CDIH)=20.324     E(NOE )=32.782     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1623.312        E(kin)=788.614       temperature=983.516    |
 | Etotal =834.698    grad(E)=68.701     E(BOND)=270.587    E(ANGL)=435.748    |
 | E(IMPR)=72.792     E(VDW )=17.531     E(CDIH)=16.497     E(NOE )=21.543     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1593.622        E(kin)=797.677       temperature=994.819    |
 | Etotal =795.945    grad(E)=68.077     E(BOND)=266.339    E(ANGL)=407.578    |
 | E(IMPR)=75.049     E(VDW )=15.818     E(CDIH)=13.602     E(NOE )=17.558     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1596.909        E(kin)=818.905       temperature=1021.293   |
 | Etotal =778.005    grad(E)=66.219     E(BOND)=274.447    E(ANGL)=357.159    |
 | E(IMPR)=90.926     E(VDW )=15.326     E(CDIH)=19.556     E(NOE )=20.591     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1598.417        E(kin)=795.595       temperature=992.222    |
 | Etotal =802.823    grad(E)=67.238     E(BOND)=269.400    E(ANGL)=398.601    |
 | E(IMPR)=88.449     E(VDW )=15.961     E(CDIH)=18.926     E(NOE )=11.487     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2868.030        E(kin)=808.530       temperature=1008.353   |
 | Etotal =2059.500   grad(E)=157.787    E(BOND)=306.404    E(ANGL)=909.309    |
 | E(IMPR)=798.383    E(VDW )=16.502     E(CDIH)=16.480     E(NOE )=12.421     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1796.402        E(kin)=830.757       temperature=1036.074   |
 | Etotal =965.645    grad(E)=104.655    E(BOND)=318.389    E(ANGL)=415.458    |
 | E(IMPR)=166.231    E(VDW )=17.659     E(CDIH)=21.341     E(NOE )=26.566     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1722.885        E(kin)=805.104       temperature=1004.082   |
 | Etotal =917.780    grad(E)=94.863     E(BOND)=314.822    E(ANGL)=405.456    |
 | E(IMPR)=145.821    E(VDW )=18.815     E(CDIH)=13.446     E(NOE )=19.420     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1718.833        E(kin)=763.236       temperature=951.865    |
 | Etotal =955.597    grad(E)=103.237    E(BOND)=296.259    E(ANGL)=437.569    |
 | E(IMPR)=161.482    E(VDW )=18.726     E(CDIH)=16.491     E(NOE )=25.070     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1701.167        E(kin)=797.678       temperature=994.820    |
 | Etotal =903.489    grad(E)=102.589    E(BOND)=286.212    E(ANGL)=415.220    |
 | E(IMPR)=147.988    E(VDW )=18.724     E(CDIH)=18.942     E(NOE )=16.404     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1707.568        E(kin)=826.411       temperature=1030.655   |
 | Etotal =881.157    grad(E)=95.832     E(BOND)=301.145    E(ANGL)=379.838    |
 | E(IMPR)=147.094    E(VDW )=19.222     E(CDIH)=16.559     E(NOE )=17.298     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1696.583        E(kin)=788.486       temperature=983.356    |
 | Etotal =908.097    grad(E)=98.515     E(BOND)=310.129    E(ANGL)=431.460    |
 | E(IMPR)=118.365    E(VDW )=20.529     E(CDIH)=17.086     E(NOE )=10.528     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1721.026        E(kin)=749.702       temperature=934.987    |
 | Etotal =971.324    grad(E)=102.586    E(BOND)=341.037    E(ANGL)=443.867    |
 | E(IMPR)=132.749    E(VDW )=20.902     E(CDIH)=14.352     E(NOE )=18.417     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1711.028        E(kin)=801.469       temperature=999.548    |
 | Etotal =909.559    grad(E)=99.562     E(BOND)=303.781    E(ANGL)=421.099    |
 | E(IMPR)=138.675    E(VDW )=19.086     E(CDIH)=10.465     E(NOE )=16.453     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1704.380        E(kin)=789.226       temperature=984.279    |
 | Etotal =915.154    grad(E)=97.890     E(BOND)=282.501    E(ANGL)=469.777    |
 | E(IMPR)=111.801    E(VDW )=17.873     E(CDIH)=11.750     E(NOE )=21.451     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1696.485        E(kin)=780.817       temperature=973.792    |
 | Etotal =915.668    grad(E)=94.785     E(BOND)=306.998    E(ANGL)=419.326    |
 | E(IMPR)=136.134    E(VDW )=16.992     E(CDIH)=8.712      E(NOE )=27.506     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1678.508        E(kin)=814.633       temperature=1015.966   |
 | Etotal =863.875    grad(E)=96.171     E(BOND)=253.576    E(ANGL)=435.858    |
 | E(IMPR)=127.407    E(VDW )=15.850     E(CDIH)=8.253      E(NOE )=22.930     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1707.620        E(kin)=796.211       temperature=992.991    |
 | Etotal =911.409    grad(E)=102.679    E(BOND)=307.078    E(ANGL)=428.429    |
 | E(IMPR)=139.223    E(VDW )=15.297     E(CDIH)=8.751      E(NOE )=12.633     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1672.825        E(kin)=798.815       temperature=996.238    |
 | Etotal =874.010    grad(E)=99.054     E(BOND)=297.373    E(ANGL)=376.872    |
 | E(IMPR)=150.942    E(VDW )=15.036     E(CDIH)=4.330      E(NOE )=29.456     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1686.194        E(kin)=826.843       temperature=1031.193   |
 | Etotal =859.351    grad(E)=97.904     E(BOND)=273.089    E(ANGL)=382.932    |
 | E(IMPR)=139.826    E(VDW )=14.686     E(CDIH)=6.358      E(NOE )=42.461     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1697.797        E(kin)=830.577       temperature=1035.849   |
 | Etotal =867.221    grad(E)=96.666     E(BOND)=287.010    E(ANGL)=409.225    |
 | E(IMPR)=130.081    E(VDW )=14.349     E(CDIH)=9.224      E(NOE )=17.333     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1691.791        E(kin)=772.792       temperature=963.783    |
 | Etotal =919.000    grad(E)=102.616    E(BOND)=267.096    E(ANGL)=450.963    |
 | E(IMPR)=157.015    E(VDW )=14.321     E(CDIH)=6.495      E(NOE )=23.110     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1691.293        E(kin)=817.943       temperature=1020.094   |
 | Etotal =873.350    grad(E)=93.407     E(BOND)=300.949    E(ANGL)=394.616    |
 | E(IMPR)=129.543    E(VDW )=15.010     E(CDIH)=10.970     E(NOE )=22.261     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1712.919        E(kin)=820.179       temperature=1022.882   |
 | Etotal =892.740    grad(E)=100.835    E(BOND)=297.916    E(ANGL)=401.734    |
 | E(IMPR)=144.766    E(VDW )=16.313     E(CDIH)=14.132     E(NOE )=17.881     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1691.771        E(kin)=823.154       temperature=1026.593   |
 | Etotal =868.617    grad(E)=97.913     E(BOND)=313.579    E(ANGL)=378.496    |
 | E(IMPR)=127.938    E(VDW )=15.277     E(CDIH)=10.215     E(NOE )=23.113     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1706.779        E(kin)=761.496       temperature=949.696    |
 | Etotal =945.283    grad(E)=97.854     E(BOND)=327.081    E(ANGL)=419.811    |
 | E(IMPR)=136.894    E(VDW )=14.419     E(CDIH)=18.126     E(NOE )=28.952     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1714.190        E(kin)=784.423       temperature=978.289    |
 | Etotal =929.767    grad(E)=100.980    E(BOND)=317.472    E(ANGL)=422.278    |
 | E(IMPR)=130.408    E(VDW )=15.877     E(CDIH)=21.825     E(NOE )=21.907     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1718.463        E(kin)=787.154       temperature=981.695    |
 | Etotal =931.309    grad(E)=96.204     E(BOND)=314.702    E(ANGL)=440.150    |
 | E(IMPR)=112.603    E(VDW )=15.570     E(CDIH)=23.174     E(NOE )=25.110     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1723.902        E(kin)=749.128       temperature=934.271    |
 | Etotal =974.774    grad(E)=99.785     E(BOND)=355.427    E(ANGL)=438.677    |
 | E(IMPR)=122.453    E(VDW )=15.242     E(CDIH)=26.312     E(NOE )=16.664     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1702.417        E(kin)=812.279       temperature=1013.030   |
 | Etotal =890.138    grad(E)=95.244     E(BOND)=318.567    E(ANGL)=398.864    |
 | E(IMPR)=103.962    E(VDW )=15.342     E(CDIH)=25.653     E(NOE )=27.749     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1712.207        E(kin)=797.907       temperature=995.106    |
 | Etotal =914.299    grad(E)=98.634     E(BOND)=299.371    E(ANGL)=414.378    |
 | E(IMPR)=133.738    E(VDW )=14.624     E(CDIH)=24.463     E(NOE )=27.726     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1702.724        E(kin)=802.892       temperature=1001.323   |
 | Etotal =899.831    grad(E)=97.281     E(BOND)=308.146    E(ANGL)=404.978    |
 | E(IMPR)=119.860    E(VDW )=15.058     E(CDIH)=20.153     E(NOE )=31.636     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1725.559        E(kin)=830.468       temperature=1035.713   |
 | Etotal =895.092    grad(E)=97.732     E(BOND)=284.314    E(ANGL)=409.391    |
 | E(IMPR)=139.552    E(VDW )=14.570     E(CDIH)=20.977     E(NOE )=26.288     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1719.542        E(kin)=862.901       temperature=1076.162   |
 | Etotal =856.641    grad(E)=93.049     E(BOND)=293.099    E(ANGL)=365.210    |
 | E(IMPR)=115.560    E(VDW )=13.882     E(CDIH)=27.367     E(NOE )=41.522     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1695.837        E(kin)=796.552       temperature=993.415    |
 | Etotal =899.286    grad(E)=95.207     E(BOND)=305.564    E(ANGL)=404.798    |
 | E(IMPR)=130.969    E(VDW )=14.441     E(CDIH)=20.758     E(NOE )=22.756     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1683.560        E(kin)=779.146       temperature=971.707    |
 | Etotal =904.414    grad(E)=97.303     E(BOND)=272.771    E(ANGL)=459.825    |
 | E(IMPR)=115.329    E(VDW )=14.955     E(CDIH)=20.317     E(NOE )=21.217     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1684.221        E(kin)=817.095       temperature=1019.035   |
 | Etotal =867.126    grad(E)=99.311     E(BOND)=322.733    E(ANGL)=383.334    |
 | E(IMPR)=108.512    E(VDW )=15.846     E(CDIH)=19.096     E(NOE )=17.606     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1671.776        E(kin)=824.635       temperature=1028.439   |
 | Etotal =847.141    grad(E)=94.124     E(BOND)=261.567    E(ANGL)=410.096    |
 | E(IMPR)=122.777    E(VDW )=15.812     E(CDIH)=21.381     E(NOE )=15.508     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1724.163        E(kin)=772.673       temperature=963.635    |
 | Etotal =951.490    grad(E)=102.071    E(BOND)=240.365    E(ANGL)=499.344    |
 | E(IMPR)=148.058    E(VDW )=15.968     E(CDIH)=24.685     E(NOE )=23.070     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1703.726        E(kin)=778.512       temperature=970.917    |
 | Etotal =925.215    grad(E)=98.672     E(BOND)=319.616    E(ANGL)=442.063    |
 | E(IMPR)=98.880     E(VDW )=16.546     E(CDIH)=14.900     E(NOE )=33.209     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1694.103        E(kin)=789.736       temperature=984.915    |
 | Etotal =904.366    grad(E)=95.658     E(BOND)=298.633    E(ANGL)=452.401    |
 | E(IMPR)=94.456     E(VDW )=16.606     E(CDIH)=19.085     E(NOE )=23.186     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1703.523        E(kin)=791.133       temperature=986.657    |
 | Etotal =912.390    grad(E)=101.788    E(BOND)=297.805    E(ANGL)=450.072    |
 | E(IMPR)=110.881    E(VDW )=16.660     E(CDIH)=13.494     E(NOE )=23.478     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1700.461        E(kin)=816.225       temperature=1017.950   |
 | Etotal =884.236    grad(E)=95.898     E(BOND)=301.801    E(ANGL)=415.753    |
 | E(IMPR)=112.942    E(VDW )=18.146     E(CDIH)=17.954     E(NOE )=17.640     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1714.679        E(kin)=797.247       temperature=994.283    |
 | Etotal =917.431    grad(E)=101.420    E(BOND)=287.423    E(ANGL)=455.124    |
 | E(IMPR)=121.457    E(VDW )=17.986     E(CDIH)=15.913     E(NOE )=19.528     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1697.957        E(kin)=768.064       temperature=957.887    |
 | Etotal =929.893    grad(E)=105.697    E(BOND)=293.029    E(ANGL)=462.864    |
 | E(IMPR)=124.206    E(VDW )=18.087     E(CDIH)=10.870     E(NOE )=20.836     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1675.274        E(kin)=832.174       temperature=1037.842   |
 | Etotal =843.100    grad(E)=94.517     E(BOND)=268.126    E(ANGL)=434.088    |
 | E(IMPR)=91.892     E(VDW )=19.251     E(CDIH)=14.117     E(NOE )=15.626     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1687.728        E(kin)=809.369       temperature=1009.400   |
 | Etotal =878.360    grad(E)=93.133     E(BOND)=265.040    E(ANGL)=409.998    |
 | E(IMPR)=137.475    E(VDW )=19.163     E(CDIH)=20.533     E(NOE )=26.150     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1708.723        E(kin)=813.220       temperature=1014.203   |
 | Etotal =895.503    grad(E)=98.554     E(BOND)=288.040    E(ANGL)=428.321    |
 | E(IMPR)=106.815    E(VDW )=17.726     E(CDIH)=21.957     E(NOE )=32.644     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1699.908        E(kin)=787.297       temperature=981.873    |
 | Etotal =912.611    grad(E)=96.931     E(BOND)=314.912    E(ANGL)=428.808    |
 | E(IMPR)=96.467     E(VDW )=17.535     E(CDIH)=15.676     E(NOE )=39.213     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1693.599        E(kin)=812.511       temperature=1013.319   |
 | Etotal =881.087    grad(E)=99.953     E(BOND)=294.597    E(ANGL)=433.239    |
 | E(IMPR)=96.222     E(VDW )=17.070     E(CDIH)=13.671     E(NOE )=26.288     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1698.177        E(kin)=792.072       temperature=987.829    |
 | Etotal =906.104    grad(E)=99.368     E(BOND)=262.422    E(ANGL)=473.071    |
 | E(IMPR)=112.559    E(VDW )=17.920     E(CDIH)=14.749     E(NOE )=25.383     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1710.023        E(kin)=737.111       temperature=919.284    |
 | Etotal =972.912    grad(E)=102.137    E(BOND)=334.517    E(ANGL)=465.780    |
 | E(IMPR)=105.165    E(VDW )=19.428     E(CDIH)=21.733     E(NOE )=26.289     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1718.479        E(kin)=785.501       temperature=979.633    |
 | Etotal =932.978    grad(E)=100.106    E(BOND)=297.414    E(ANGL)=468.629    |
 | E(IMPR)=109.314    E(VDW )=20.476     E(CDIH)=23.786     E(NOE )=13.360     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1690.925        E(kin)=811.865       temperature=1012.514   |
 | Etotal =879.059    grad(E)=93.644     E(BOND)=314.956    E(ANGL)=410.746    |
 | E(IMPR)=93.358     E(VDW )=20.863     E(CDIH)=13.059     E(NOE )=26.077     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1680.867        E(kin)=834.186       temperature=1040.351   |
 | Etotal =846.681    grad(E)=93.046     E(BOND)=315.304    E(ANGL)=385.230    |
 | E(IMPR)=92.708     E(VDW )=19.545     E(CDIH)=8.695      E(NOE )=25.198     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1694.468        E(kin)=821.928       temperature=1025.063   |
 | Etotal =872.540    grad(E)=98.095     E(BOND)=296.369    E(ANGL)=401.116    |
 | E(IMPR)=117.569    E(VDW )=18.850     E(CDIH)=11.385     E(NOE )=27.251     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1710.413        E(kin)=778.313       temperature=970.669    |
 | Etotal =932.100    grad(E)=103.589    E(BOND)=285.189    E(ANGL)=474.680    |
 | E(IMPR)=109.614    E(VDW )=19.377     E(CDIH)=19.655     E(NOE )=23.585     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1711.927        E(kin)=840.524       temperature=1048.256   |
 | Etotal =871.402    grad(E)=98.661     E(BOND)=284.653    E(ANGL)=420.001    |
 | E(IMPR)=96.463     E(VDW )=18.985     E(CDIH)=17.724     E(NOE )=33.576     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1713.459        E(kin)=774.675       temperature=966.132    |
 | Etotal =938.784    grad(E)=98.981     E(BOND)=319.551    E(ANGL)=440.249    |
 | E(IMPR)=112.118    E(VDW )=18.569     E(CDIH)=14.534     E(NOE )=33.763     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1710.016        E(kin)=798.082       temperature=995.324    |
 | Etotal =911.934    grad(E)=101.153    E(BOND)=293.909    E(ANGL)=451.408    |
 | E(IMPR)=107.812    E(VDW )=19.742     E(CDIH)=14.176     E(NOE )=24.887     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1726.987        E(kin)=826.251       temperature=1030.455   |
 | Etotal =900.735    grad(E)=101.256    E(BOND)=294.628    E(ANGL)=437.739    |
 | E(IMPR)=112.777    E(VDW )=19.286     E(CDIH)=11.208     E(NOE )=25.097     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1730.300        E(kin)=783.997       temperature=977.757    |
 | Etotal =946.303    grad(E)=99.422     E(BOND)=328.237    E(ANGL)=453.354    |
 | E(IMPR)=102.727    E(VDW )=17.789     E(CDIH)=12.914     E(NOE )=31.282     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1704.492        E(kin)=788.795       temperature=983.741    |
 | Etotal =915.698    grad(E)=97.224     E(BOND)=290.362    E(ANGL)=470.905    |
 | E(IMPR)=111.256    E(VDW )=18.637     E(CDIH)=10.347     E(NOE )=14.190     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1705.677        E(kin)=815.466       temperature=1017.004   |
 | Etotal =890.211    grad(E)=96.848     E(BOND)=324.736    E(ANGL)=426.437    |
 | E(IMPR)=93.305     E(VDW )=17.946     E(CDIH)=7.840      E(NOE )=19.946     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1713.701        E(kin)=810.160       temperature=1010.387   |
 | Etotal =903.541    grad(E)=99.018     E(BOND)=333.865    E(ANGL)=415.927    |
 | E(IMPR)=107.723    E(VDW )=16.533     E(CDIH)=9.743      E(NOE )=19.749     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1702.459        E(kin)=815.557       temperature=1017.117   |
 | Etotal =886.903    grad(E)=99.123     E(BOND)=315.476    E(ANGL)=430.274    |
 | E(IMPR)=88.966     E(VDW )=16.081     E(CDIH)=7.708      E(NOE )=28.397     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1699.021        E(kin)=826.257       temperature=1030.462   |
 | Etotal =872.764    grad(E)=93.693     E(BOND)=276.230    E(ANGL)=431.573    |
 | E(IMPR)=111.127    E(VDW )=16.280     E(CDIH)=9.636      E(NOE )=27.918     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1723.760        E(kin)=793.244       temperature=989.289    |
 | Etotal =930.516    grad(E)=101.042    E(BOND)=288.376    E(ANGL)=465.904    |
 | E(IMPR)=117.788    E(VDW )=16.161     E(CDIH)=19.251     E(NOE )=23.037     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1727.940        E(kin)=825.968       temperature=1030.102   |
 | Etotal =901.972    grad(E)=100.507    E(BOND)=279.252    E(ANGL)=439.528    |
 | E(IMPR)=119.193    E(VDW )=16.123     E(CDIH)=20.102     E(NOE )=27.774     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1720.925        E(kin)=811.485       temperature=1012.040   |
 | Etotal =909.439    grad(E)=100.788    E(BOND)=293.261    E(ANGL)=456.461    |
 | E(IMPR)=99.542     E(VDW )=16.301     E(CDIH)=14.968     E(NOE )=28.907     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1711.225        E(kin)=761.164       temperature=949.282    |
 | Etotal =950.060    grad(E)=102.432    E(BOND)=329.509    E(ANGL)=439.278    |
 | E(IMPR)=118.502    E(VDW )=15.858     E(CDIH)=13.811     E(NOE )=33.103     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1704.566        E(kin)=850.731       temperature=1060.985   |
 | Etotal =853.835    grad(E)=97.299     E(BOND)=283.408    E(ANGL)=411.693    |
 | E(IMPR)=103.744    E(VDW )=17.161     E(CDIH)=21.517     E(NOE )=16.312     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1697.248        E(kin)=894.974       temperature=1116.162   |
 | Etotal =802.273    grad(E)=93.616     E(BOND)=313.888    E(ANGL)=348.737    |
 | E(IMPR)=88.989     E(VDW )=16.576     E(CDIH)=13.155     E(NOE )=20.929     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1686.573        E(kin)=761.283       temperature=949.430    |
 | Etotal =925.290    grad(E)=101.732    E(BOND)=320.083    E(ANGL)=424.668    |
 | E(IMPR)=137.647    E(VDW )=16.205     E(CDIH)=10.284     E(NOE )=16.402     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1701.489        E(kin)=751.295       temperature=936.974    |
 | Etotal =950.194    grad(E)=104.722    E(BOND)=328.122    E(ANGL)=458.739    |
 | E(IMPR)=110.817    E(VDW )=16.944     E(CDIH)=13.987     E(NOE )=21.585     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1669.813        E(kin)=800.327       temperature=998.123    |
 | Etotal =869.486    grad(E)=94.221     E(BOND)=286.064    E(ANGL)=424.566    |
 | E(IMPR)=115.750    E(VDW )=15.487     E(CDIH)=16.689     E(NOE )=10.929     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1678.566        E(kin)=822.994       temperature=1026.393   |
 | Etotal =855.572    grad(E)=94.662     E(BOND)=277.126    E(ANGL)=421.911    |
 | E(IMPR)=106.450    E(VDW )=15.107     E(CDIH)=13.507     E(NOE )=21.470     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1662.125        E(kin)=801.489       temperature=999.573    |
 | Etotal =860.636    grad(E)=90.707     E(BOND)=308.802    E(ANGL)=383.868    |
 | E(IMPR)=115.068    E(VDW )=14.951     E(CDIH)=9.162      E(NOE )=28.784     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1686.212        E(kin)=839.728       temperature=1047.262   |
 | Etotal =846.484    grad(E)=92.486     E(BOND)=245.826    E(ANGL)=445.081    |
 | E(IMPR)=111.340    E(VDW )=14.617     E(CDIH)=13.134     E(NOE )=16.486     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1690.531        E(kin)=788.224       temperature=983.030    |
 | Etotal =902.306    grad(E)=98.231     E(BOND)=283.989    E(ANGL)=447.570    |
 | E(IMPR)=113.103    E(VDW )=13.328     E(CDIH)=16.429     E(NOE )=27.887     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1686.339        E(kin)=807.317       temperature=1006.841   |
 | Etotal =879.023    grad(E)=96.121     E(BOND)=297.772    E(ANGL)=446.617    |
 | E(IMPR)=86.985     E(VDW )=13.109     E(CDIH)=17.231     E(NOE )=17.309     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1665.416        E(kin)=792.735       temperature=988.655    |
 | Etotal =872.681    grad(E)=95.190     E(BOND)=321.493    E(ANGL)=408.719    |
 | E(IMPR)=93.416     E(VDW )=12.168     E(CDIH)=17.986     E(NOE )=18.899     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1681.521        E(kin)=793.849       temperature=990.045    |
 | Etotal =887.672    grad(E)=96.048     E(BOND)=295.270    E(ANGL)=425.816    |
 | E(IMPR)=114.174    E(VDW )=11.608     E(CDIH)=19.468     E(NOE )=21.337     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1686.201        E(kin)=861.505       temperature=1074.422   |
 | Etotal =824.696    grad(E)=93.753     E(BOND)=322.167    E(ANGL)=371.110    |
 | E(IMPR)=88.301     E(VDW )=12.278     E(CDIH)=12.517     E(NOE )=18.323     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1676.364        E(kin)=749.970       temperature=935.322    |
 | Etotal =926.394    grad(E)=100.422    E(BOND)=318.131    E(ANGL)=456.794    |
 | E(IMPR)=103.065    E(VDW )=11.611     E(CDIH)=11.252     E(NOE )=25.541     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1687.232        E(kin)=810.660       temperature=1011.010   |
 | Etotal =876.572    grad(E)=97.411     E(BOND)=339.235    E(ANGL)=375.513    |
 | E(IMPR)=114.129    E(VDW )=12.383     E(CDIH)=11.397     E(NOE )=23.915     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1675.556        E(kin)=840.415       temperature=1048.119   |
 | Etotal =835.140    grad(E)=93.614     E(BOND)=277.113    E(ANGL)=411.628    |
 | E(IMPR)=110.000    E(VDW )=12.664     E(CDIH)=6.789      E(NOE )=16.946     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1663.973        E(kin)=803.399       temperature=1001.955   |
 | Etotal =860.574    grad(E)=96.572     E(BOND)=318.154    E(ANGL)=398.387    |
 | E(IMPR)=106.982    E(VDW )=13.001     E(CDIH)=8.245      E(NOE )=15.804     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1686.431        E(kin)=766.721       temperature=956.212    |
 | Etotal =919.710    grad(E)=101.433    E(BOND)=316.919    E(ANGL)=463.184    |
 | E(IMPR)=102.176    E(VDW )=13.796     E(CDIH)=7.383      E(NOE )=16.253     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1673.551        E(kin)=801.568       temperature=999.672    |
 | Etotal =871.982    grad(E)=94.142     E(BOND)=325.417    E(ANGL)=386.672    |
 | E(IMPR)=118.724    E(VDW )=15.065     E(CDIH)=12.139     E(NOE )=13.966     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1669.343        E(kin)=846.804       temperature=1056.087   |
 | Etotal =822.539    grad(E)=95.178     E(BOND)=275.606    E(ANGL)=403.954    |
 | E(IMPR)=92.628     E(VDW )=14.855     E(CDIH)=10.987     E(NOE )=24.508     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1695.118        E(kin)=785.415       temperature=979.526    |
 | Etotal =909.704    grad(E)=100.240    E(BOND)=291.904    E(ANGL)=449.772    |
 | E(IMPR)=124.073    E(VDW )=13.589     E(CDIH)=14.494     E(NOE )=15.872     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1688.576        E(kin)=752.506       temperature=938.483    |
 | Etotal =936.070    grad(E)=98.875     E(BOND)=329.405    E(ANGL)=434.564    |
 | E(IMPR)=117.318    E(VDW )=13.180     E(CDIH)=25.145     E(NOE )=16.458     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1687.189        E(kin)=821.881       temperature=1025.005   |
 | Etotal =865.308    grad(E)=98.768     E(BOND)=309.101    E(ANGL)=366.280    |
 | E(IMPR)=136.117    E(VDW )=14.123     E(CDIH)=25.513     E(NOE )=14.174     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1713.086        E(kin)=768.843       temperature=958.858    |
 | Etotal =944.243    grad(E)=101.788    E(BOND)=294.052    E(ANGL)=482.017    |
 | E(IMPR)=112.089    E(VDW )=16.638     E(CDIH)=19.966     E(NOE )=19.482     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1697.131        E(kin)=815.673       temperature=1017.262   |
 | Etotal =881.459    grad(E)=97.067     E(BOND)=312.501    E(ANGL)=419.882    |
 | E(IMPR)=98.239     E(VDW )=19.598     E(CDIH)=22.708     E(NOE )=8.530      |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1736.162        E(kin)=802.440       temperature=1000.758   |
 | Etotal =933.722    grad(E)=108.227    E(BOND)=337.158    E(ANGL)=413.046    |
 | E(IMPR)=126.147    E(VDW )=20.019     E(CDIH)=21.271     E(NOE )=16.081     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1699.123        E(kin)=801.444       temperature=999.517    |
 | Etotal =897.679    grad(E)=98.380     E(BOND)=329.642    E(ANGL)=392.913    |
 | E(IMPR)=118.499    E(VDW )=19.137     E(CDIH)=16.239     E(NOE )=21.248     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1713.143        E(kin)=779.637       temperature=972.321    |
 | Etotal =933.505    grad(E)=103.667    E(BOND)=312.204    E(ANGL)=436.800    |
 | E(IMPR)=127.411    E(VDW )=20.494     E(CDIH)=17.837     E(NOE )=18.760     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1722.764        E(kin)=762.247       temperature=950.632    |
 | Etotal =960.517    grad(E)=105.575    E(BOND)=296.052    E(ANGL)=478.808    |
 | E(IMPR)=125.929    E(VDW )=20.710     E(CDIH)=16.166     E(NOE )=22.852     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1702.607        E(kin)=851.861       temperature=1062.394   |
 | Etotal =850.746    grad(E)=94.411     E(BOND)=310.957    E(ANGL)=396.940    |
 | E(IMPR)=85.090     E(VDW )=22.200     E(CDIH)=17.579     E(NOE )=17.981     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1696.548        E(kin)=865.479       temperature=1079.378   |
 | Etotal =831.069    grad(E)=92.484     E(BOND)=310.321    E(ANGL)=370.059    |
 | E(IMPR)=95.866     E(VDW )=22.433     E(CDIH)=16.487     E(NOE )=15.903     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1724.658        E(kin)=777.244       temperature=969.336    |
 | Etotal =947.414    grad(E)=102.980    E(BOND)=313.297    E(ANGL)=471.294    |
 | E(IMPR)=100.113    E(VDW )=21.717     E(CDIH)=17.683     E(NOE )=23.310     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1709.889        E(kin)=749.873       temperature=935.200    |
 | Etotal =960.017    grad(E)=101.438    E(BOND)=303.287    E(ANGL)=476.658    |
 | E(IMPR)=137.259    E(VDW )=21.070     E(CDIH)=9.714      E(NOE )=12.028     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1722.269        E(kin)=781.047       temperature=974.079    |
 | Etotal =941.222    grad(E)=105.538    E(BOND)=317.299    E(ANGL)=454.435    |
 | E(IMPR)=119.012    E(VDW )=21.241     E(CDIH)=12.984     E(NOE )=16.251     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1721.552        E(kin)=807.152       temperature=1006.635   |
 | Etotal =914.400    grad(E)=103.831    E(BOND)=291.292    E(ANGL)=437.841    |
 | E(IMPR)=132.951    E(VDW )=18.557     E(CDIH)=15.015     E(NOE )=18.745     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1719.006        E(kin)=778.244       temperature=970.583    |
 | Etotal =940.762    grad(E)=98.346     E(BOND)=388.567    E(ANGL)=411.842    |
 | E(IMPR)=90.909     E(VDW )=19.580     E(CDIH)=17.656     E(NOE )=12.207     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1709.695        E(kin)=837.518       temperature=1044.506   |
 | Etotal =872.177    grad(E)=97.243     E(BOND)=260.386    E(ANGL)=457.930    |
 | E(IMPR)=105.996    E(VDW )=18.045     E(CDIH)=13.400     E(NOE )=16.421     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1703.462        E(kin)=782.678       temperature=976.113    |
 | Etotal =920.784    grad(E)=98.979     E(BOND)=323.370    E(ANGL)=419.509    |
 | E(IMPR)=113.287    E(VDW )=17.931     E(CDIH)=14.741     E(NOE )=31.946     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1717.477        E(kin)=796.624       temperature=993.505    |
 | Etotal =920.853    grad(E)=104.340    E(BOND)=329.442    E(ANGL)=409.567    |
 | E(IMPR)=131.152    E(VDW )=18.411     E(CDIH)=16.966     E(NOE )=15.315     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1719.417        E(kin)=791.704       temperature=987.370    |
 | Etotal =927.713    grad(E)=100.310    E(BOND)=285.418    E(ANGL)=449.463    |
 | E(IMPR)=141.432    E(VDW )=18.383     E(CDIH)=15.262     E(NOE )=17.755     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1687.752        E(kin)=788.946       temperature=983.930    |
 | Etotal =898.806    grad(E)=97.392     E(BOND)=295.409    E(ANGL)=423.530    |
 | E(IMPR)=126.387    E(VDW )=18.271     E(CDIH)=14.131     E(NOE )=21.078     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1686.897        E(kin)=805.500       temperature=1004.576   |
 | Etotal =881.397    grad(E)=97.144     E(BOND)=305.046    E(ANGL)=399.007    |
 | E(IMPR)=119.559    E(VDW )=20.301     E(CDIH)=19.086     E(NOE )=18.398     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1701.425        E(kin)=783.364       temperature=976.969    |
 | Etotal =918.061    grad(E)=101.134    E(BOND)=309.325    E(ANGL)=431.816    |
 | E(IMPR)=114.378    E(VDW )=20.187     E(CDIH)=18.504     E(NOE )=23.850     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1704.048        E(kin)=842.592       temperature=1050.834   |
 | Etotal =861.456    grad(E)=93.796     E(BOND)=333.734    E(ANGL)=379.697    |
 | E(IMPR)=93.642     E(VDW )=21.419     E(CDIH)=17.566     E(NOE )=15.398     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1728.234        E(kin)=858.820       temperature=1071.072   |
 | Etotal =869.414    grad(E)=94.446     E(BOND)=272.942    E(ANGL)=415.465    |
 | E(IMPR)=114.122    E(VDW )=22.923     E(CDIH)=18.957     E(NOE )=25.005     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1707.656        E(kin)=805.411       temperature=1004.464   |
 | Etotal =902.245    grad(E)=96.115     E(BOND)=336.361    E(ANGL)=408.508    |
 | E(IMPR)=103.901    E(VDW )=22.672     E(CDIH)=15.839     E(NOE )=14.962     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1692.003        E(kin)=756.801       temperature=943.841    |
 | Etotal =935.201    grad(E)=100.022    E(BOND)=358.118    E(ANGL)=428.381    |
 | E(IMPR)=99.649     E(VDW )=22.992     E(CDIH)=12.852     E(NOE )=13.209     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1697.127        E(kin)=799.056       temperature=996.538    |
 | Etotal =898.071    grad(E)=97.624     E(BOND)=299.585    E(ANGL)=430.142    |
 | E(IMPR)=115.898    E(VDW )=22.146     E(CDIH)=14.914     E(NOE )=15.386     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1695.528        E(kin)=816.611       temperature=1018.432   |
 | Etotal =878.917    grad(E)=96.107     E(BOND)=294.801    E(ANGL)=417.828    |
 | E(IMPR)=112.247    E(VDW )=22.760     E(CDIH)=14.037     E(NOE )=17.244     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1701.768        E(kin)=817.131       temperature=1019.081   |
 | Etotal =884.637    grad(E)=97.251     E(BOND)=318.410    E(ANGL)=408.553    |
 | E(IMPR)=103.611    E(VDW )=22.827     E(CDIH)=12.645     E(NOE )=18.591     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1695.226        E(kin)=804.917       temperature=1003.848   |
 | Etotal =890.309    grad(E)=97.192     E(BOND)=307.472    E(ANGL)=442.669    |
 | E(IMPR)=85.299     E(VDW )=22.739     E(CDIH)=15.656     E(NOE )=16.474     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1712.784        E(kin)=794.011       temperature=990.246    |
 | Etotal =918.774    grad(E)=95.797     E(BOND)=306.415    E(ANGL)=435.132    |
 | E(IMPR)=128.902    E(VDW )=23.758     E(CDIH)=14.602     E(NOE )=9.965      |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1708.810        E(kin)=818.976       temperature=1021.382   |
 | Etotal =889.834    grad(E)=96.654     E(BOND)=320.182    E(ANGL)=390.657    |
 | E(IMPR)=112.607    E(VDW )=21.563     E(CDIH)=21.846     E(NOE )=22.978     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1738.252        E(kin)=803.716       temperature=1002.351   |
 | Etotal =934.535    grad(E)=103.429    E(BOND)=294.607    E(ANGL)=447.627    |
 | E(IMPR)=129.175    E(VDW )=19.807     E(CDIH)=21.580     E(NOE )=21.738     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1698.995        E(kin)=839.304       temperature=1046.734   |
 | Etotal =859.691    grad(E)=97.447     E(BOND)=243.021    E(ANGL)=439.482    |
 | E(IMPR)=120.840    E(VDW )=20.801     E(CDIH)=19.103     E(NOE )=16.443     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1704.109        E(kin)=818.994       temperature=1021.403   |
 | Etotal =885.115    grad(E)=98.399     E(BOND)=265.433    E(ANGL)=425.888    |
 | E(IMPR)=145.266    E(VDW )=18.333     E(CDIH)=18.217     E(NOE )=11.978     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1694.531        E(kin)=783.043       temperature=976.568    |
 | Etotal =911.488    grad(E)=101.327    E(BOND)=340.968    E(ANGL)=390.006    |
 | E(IMPR)=125.859    E(VDW )=17.204     E(CDIH)=22.381     E(NOE )=15.070     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1726.829        E(kin)=834.933       temperature=1041.283   |
 | Etotal =891.895    grad(E)=101.344    E(BOND)=252.612    E(ANGL)=445.713    |
 | E(IMPR)=135.999    E(VDW )=17.155     E(CDIH)=25.551     E(NOE )=14.866     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1728.939        E(kin)=819.066       temperature=1021.494   |
 | Etotal =909.873    grad(E)=102.634    E(BOND)=294.851    E(ANGL)=421.433    |
 | E(IMPR)=116.305    E(VDW )=16.905     E(CDIH)=37.665     E(NOE )=22.715     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1712.824        E(kin)=747.905       temperature=932.746    |
 | Etotal =964.919    grad(E)=103.766    E(BOND)=292.643    E(ANGL)=484.709    |
 | E(IMPR)=128.981    E(VDW )=16.617     E(CDIH)=26.754     E(NOE )=15.216     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1706.742        E(kin)=784.706       temperature=978.642    |
 | Etotal =922.035    grad(E)=103.183    E(BOND)=307.708    E(ANGL)=418.428    |
 | E(IMPR)=137.682    E(VDW )=16.973     E(CDIH)=23.509     E(NOE )=17.735     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1708.237        E(kin)=743.384       temperature=927.107    |
 | Etotal =964.853    grad(E)=103.381    E(BOND)=317.708    E(ANGL)=469.601    |
 | E(IMPR)=112.716    E(VDW )=16.901     E(CDIH)=21.308     E(NOE )=26.619     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1705.674        E(kin)=749.623       temperature=934.888    |
 | Etotal =956.051    grad(E)=98.769     E(BOND)=311.252    E(ANGL)=462.168    |
 | E(IMPR)=113.322    E(VDW )=16.321     E(CDIH)=23.284     E(NOE )=29.703     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1715.567        E(kin)=797.186       temperature=994.207    |
 | Etotal =918.381    grad(E)=102.644    E(BOND)=308.636    E(ANGL)=446.142    |
 | E(IMPR)=102.482    E(VDW )=16.286     E(CDIH)=19.901     E(NOE )=24.934     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1697.632        E(kin)=841.876       temperature=1049.941   |
 | Etotal =855.756    grad(E)=95.172     E(BOND)=290.402    E(ANGL)=398.067    |
 | E(IMPR)=114.907    E(VDW )=15.484     E(CDIH)=14.490     E(NOE )=22.406     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1694.284        E(kin)=776.798       temperature=968.779    |
 | Etotal =917.487    grad(E)=102.355    E(BOND)=311.830    E(ANGL)=446.613    |
 | E(IMPR)=110.670    E(VDW )=14.444     E(CDIH)=16.401     E(NOE )=17.528     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1693.078        E(kin)=799.566       temperature=997.175    |
 | Etotal =893.511    grad(E)=101.173    E(BOND)=274.427    E(ANGL)=452.959    |
 | E(IMPR)=108.190    E(VDW )=15.135     E(CDIH)=25.408     E(NOE )=17.393     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1725.755        E(kin)=796.345       temperature=993.157    |
 | Etotal =929.410    grad(E)=100.780    E(BOND)=318.849    E(ANGL)=423.347    |
 | E(IMPR)=129.573    E(VDW )=14.005     E(CDIH)=27.943     E(NOE )=15.693     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2712.643        E(kin)=790.797       temperature=986.238    |
 | Etotal =1921.847   grad(E)=125.456    E(BOND)=305.607    E(ANGL)=467.348    |
 | E(IMPR)=99.501     E(VDW )=7.119      E(CDIH)=1024.592   E(NOE )=17.680     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1549.235        E(kin)=751.295       temperature=936.973    |
 | Etotal =797.941    grad(E)=84.184     E(BOND)=212.751    E(ANGL)=363.877    |
 | E(IMPR)=92.562     E(VDW )=15.789     E(CDIH)=83.172     E(NOE )=29.790     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986287     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1554.802        E(kin)=751.295       temperature=936.973    |
 | Etotal =803.507    grad(E)=84.187     E(BOND)=212.751    E(ANGL)=363.877    |
 | E(IMPR)=92.562     E(VDW )=21.355     E(CDIH)=83.172     E(NOE )=29.790     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1514.055        E(kin)=699.795       temperature=872.746    |
 | Etotal =814.260    grad(E)=88.398     E(BOND)=219.316    E(ANGL)=379.125    |
 | E(IMPR)=95.390     E(VDW )=16.803     E(CDIH)=34.083     E(NOE )=69.543     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969718     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1519.821        E(kin)=699.795       temperature=872.746    |
 | Etotal =820.026    grad(E)=88.401     E(BOND)=219.316    E(ANGL)=379.125    |
 | E(IMPR)=95.390     E(VDW )=22.570     E(CDIH)=34.083     E(NOE )=69.543     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1493.687        E(kin)=654.793       temperature=816.622    |
 | Etotal =838.894    grad(E)=89.719     E(BOND)=217.983    E(ANGL)=387.180    |
 | E(IMPR)=99.980     E(VDW )=16.395     E(CDIH)=47.360     E(NOE )=69.996     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.960731     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1498.928        E(kin)=654.793       temperature=816.622    |
 | Etotal =844.135    grad(E)=89.720     E(BOND)=217.983    E(ANGL)=387.180    |
 | E(IMPR)=99.980     E(VDW )=21.636     E(CDIH)=47.360     E(NOE )=69.996     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1346.529        E(kin)=660.157       temperature=823.312    |
 | Etotal =686.372    grad(E)=79.941     E(BOND)=211.602    E(ANGL)=300.376    |
 | E(IMPR)=82.728     E(VDW )=27.886     E(CDIH)=27.546     E(NOE )=36.234     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02914     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1356.070        E(kin)=660.157       temperature=823.312    |
 | Etotal =695.912    grad(E)=79.941     E(BOND)=211.602    E(ANGL)=300.376    |
 | E(IMPR)=82.728     E(VDW )=37.427     E(CDIH)=27.546     E(NOE )=36.234     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1311.493        E(kin)=628.288       temperature=783.566    |
 | Etotal =683.205    grad(E)=78.944     E(BOND)=188.865    E(ANGL)=291.941    |
 | E(IMPR)=87.288     E(VDW )=31.204     E(CDIH)=36.883     E(NOE )=47.023     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04476     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1321.643        E(kin)=628.288       temperature=783.566    |
 | Etotal =693.355    grad(E)=78.952     E(BOND)=188.865    E(ANGL)=291.941    |
 | E(IMPR)=87.288     E(VDW )=41.354     E(CDIH)=36.883     E(NOE )=47.023     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1246.541        E(kin)=577.460       temperature=720.176    |
 | Etotal =669.082    grad(E)=81.100     E(BOND)=207.739    E(ANGL)=261.977    |
 | E(IMPR)=84.472     E(VDW )=41.405     E(CDIH)=24.550     E(NOE )=48.939     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02882     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1260.328        E(kin)=577.460       temperature=720.176    |
 | Etotal =682.868    grad(E)=81.114     E(BOND)=207.739    E(ANGL)=261.977    |
 | E(IMPR)=84.472     E(VDW )=55.192     E(CDIH)=24.550     E(NOE )=48.939     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1152.795        E(kin)=509.485       temperature=635.402    |
 | Etotal =643.310    grad(E)=75.289     E(BOND)=178.524    E(ANGL)=270.306    |
 | E(IMPR)=71.810     E(VDW )=38.132     E(CDIH)=26.604     E(NOE )=57.934     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977541     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1165.167        E(kin)=509.485       temperature=635.402    |
 | Etotal =655.681    grad(E)=75.294     E(BOND)=178.524    E(ANGL)=270.306    |
 | E(IMPR)=71.810     E(VDW )=50.503     E(CDIH)=26.604     E(NOE )=57.934     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1098.064        E(kin)=499.001       temperature=622.326    |
 | Etotal =599.063    grad(E)=75.410     E(BOND)=178.236    E(ANGL)=226.874    |
 | E(IMPR)=68.553     E(VDW )=41.058     E(CDIH)=23.947     E(NOE )=60.396     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03721     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1110.526        E(kin)=499.001       temperature=622.326    |
 | Etotal =611.526    grad(E)=75.385     E(BOND)=178.236    E(ANGL)=226.874    |
 | E(IMPR)=68.553     E(VDW )=53.520     E(CDIH)=23.947     E(NOE )=60.396     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=996.408         E(kin)=432.828       temperature=539.799    |
 | Etotal =563.580    grad(E)=72.282     E(BOND)=141.638    E(ANGL)=263.229    |
 | E(IMPR)=59.417     E(VDW )=41.259     E(CDIH)=30.438     E(NOE )=27.598     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.981453     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1007.931        E(kin)=432.828       temperature=539.799    |
 | Etotal =575.103    grad(E)=72.294     E(BOND)=141.638    E(ANGL)=263.229    |
 | E(IMPR)=59.417     E(VDW )=52.781     E(CDIH)=30.438     E(NOE )=27.598     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=930.769         E(kin)=398.469       temperature=496.949    |
 | Etotal =532.299    grad(E)=71.449     E(BOND)=134.885    E(ANGL)=210.491    |
 | E(IMPR)=77.131     E(VDW )=27.265     E(CDIH)=15.482     E(NOE )=67.045     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993898     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=937.099         E(kin)=398.469       temperature=496.949    |
 | Etotal =538.629    grad(E)=71.471     E(BOND)=134.885    E(ANGL)=210.491    |
 | E(IMPR)=77.131     E(VDW )=33.595     E(CDIH)=15.482     E(NOE )=67.045     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=848.350         E(kin)=347.854       temperature=433.824    |
 | Etotal =500.496    grad(E)=67.478     E(BOND)=145.688    E(ANGL)=193.280    |
 | E(IMPR)=45.084     E(VDW )=35.245     E(CDIH)=13.094     E(NOE )=68.105     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.964054     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=856.434         E(kin)=347.854       temperature=433.824    |
 | Etotal =508.580    grad(E)=67.515     E(BOND)=145.688    E(ANGL)=193.280    |
 | E(IMPR)=45.084     E(VDW )=43.329     E(CDIH)=13.094     E(NOE )=68.105     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=756.539         E(kin)=319.729       temperature=398.748    |
 | Etotal =436.810    grad(E)=63.470     E(BOND)=120.110    E(ANGL)=163.133    |
 | E(IMPR)=42.687     E(VDW )=23.410     E(CDIH)=11.402     E(NOE )=76.069     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996871     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=759.902         E(kin)=319.729       temperature=398.748    |
 | Etotal =440.173    grad(E)=63.475     E(BOND)=120.110    E(ANGL)=163.133    |
 | E(IMPR)=42.687     E(VDW )=26.773     E(CDIH)=11.402     E(NOE )=76.069     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=686.968         E(kin)=275.441       temperature=343.515    |
 | Etotal =411.527    grad(E)=62.548     E(BOND)=116.217    E(ANGL)=157.517    |
 | E(IMPR)=45.027     E(VDW )=23.480     E(CDIH)=15.049     E(NOE )=54.237     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.981473     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=689.851         E(kin)=275.441       temperature=343.515    |
 | Etotal =414.409    grad(E)=62.591     E(BOND)=116.217    E(ANGL)=157.517    |
 | E(IMPR)=45.027     E(VDW )=26.363     E(CDIH)=15.049     E(NOE )=54.237     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=600.139         E(kin)=246.122       temperature=306.949    |
 | Etotal =354.017    grad(E)=56.055     E(BOND)=90.291     E(ANGL)=140.862    |
 | E(IMPR)=30.496     E(VDW )=13.698     E(CDIH)=10.924     E(NOE )=67.746     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02316     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=600.882         E(kin)=246.122       temperature=306.949    |
 | Etotal =354.761    grad(E)=56.038     E(BOND)=90.291     E(ANGL)=140.862    |
 | E(IMPR)=30.496     E(VDW )=14.441     E(CDIH)=10.924     E(NOE )=67.746     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=518.165         E(kin)=198.867       temperature=248.016    |
 | Etotal =319.298    grad(E)=53.218     E(BOND)=77.876     E(ANGL)=123.225    |
 | E(IMPR)=25.352     E(VDW )=11.656     E(CDIH)=12.933     E(NOE )=68.257     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992064     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=517.890         E(kin)=198.867       temperature=248.016    |
 | Etotal =319.023    grad(E)=53.231     E(BOND)=77.876     E(ANGL)=123.225    |
 | E(IMPR)=25.352     E(VDW )=11.381     E(CDIH)=12.933     E(NOE )=68.257     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=431.455         E(kin)=156.714       temperature=195.445    |
 | Etotal =274.741    grad(E)=48.280     E(BOND)=67.893     E(ANGL)=99.806     |
 | E(IMPR)=27.189     E(VDW )=10.521     E(CDIH)=15.195     E(NOE )=54.138     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977226     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=431.059         E(kin)=156.714       temperature=195.445    |
 | Etotal =274.345    grad(E)=48.308     E(BOND)=67.893     E(ANGL)=99.806     |
 | E(IMPR)=27.189     E(VDW )=10.125     E(CDIH)=15.195     E(NOE )=54.138     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=347.372         E(kin)=124.155       temperature=154.839    |
 | Etotal =223.217    grad(E)=41.227     E(BOND)=47.978     E(ANGL)=74.151     |
 | E(IMPR)=20.749     E(VDW )=6.538      E(CDIH)=13.760     E(NOE )=60.040     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03226     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=345.535         E(kin)=124.155       temperature=154.839    |
 | Etotal =221.381    grad(E)=41.230     E(BOND)=47.978     E(ANGL)=74.151     |
 | E(IMPR)=20.749     E(VDW )=4.702      E(CDIH)=13.760     E(NOE )=60.040     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=262.767         E(kin)=81.439        temperature=101.566    |
 | Etotal =181.328    grad(E)=33.165     E(BOND)=37.123     E(ANGL)=52.905     |
 | E(IMPR)=13.153     E(VDW )=4.829      E(CDIH)=14.449     E(NOE )=58.868     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01566     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =123.912    grad(E)=3.436      E(BOND)=5.062      E(ANGL)=20.231     |
 | E(IMPR)=3.147      E(VDW )=23.889     E(CDIH)=11.945     E(NOE )=59.638     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.292    grad(E)=2.037      E(BOND)=4.228      E(ANGL)=19.897     |
 | E(IMPR)=2.955      E(VDW )=19.811     E(CDIH)=11.073     E(NOE )=60.329     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.359    grad(E)=1.196      E(BOND)=3.990      E(ANGL)=19.780     |
 | E(IMPR)=2.701      E(VDW )=18.914     E(CDIH)=10.687     E(NOE )=60.288     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.304    grad(E)=1.172      E(BOND)=3.794      E(ANGL)=20.079     |
 | E(IMPR)=2.593      E(VDW )=17.932     E(CDIH)=10.590     E(NOE )=60.317     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.541    grad(E)=0.959      E(BOND)=3.781      E(ANGL)=19.729     |
 | E(IMPR)=2.767      E(VDW )=17.477     E(CDIH)=10.743     E(NOE )=60.044     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.966    grad(E)=0.852      E(BOND)=3.750      E(ANGL)=19.762     |
 | E(IMPR)=2.860      E(VDW )=17.215     E(CDIH)=10.480     E(NOE )=59.899     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.515    grad(E)=0.774      E(BOND)=3.751      E(ANGL)=19.701     |
 | E(IMPR)=2.904      E(VDW )=16.966     E(CDIH)=10.234     E(NOE )=59.958     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.073    grad(E)=0.817      E(BOND)=3.628      E(ANGL)=19.714     |
 | E(IMPR)=2.950      E(VDW )=16.356     E(CDIH)=10.037     E(NOE )=60.387     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.774    grad(E)=0.645      E(BOND)=3.422      E(ANGL)=19.741     |
 | E(IMPR)=2.844      E(VDW )=16.259     E(CDIH)=9.859      E(NOE )=60.649     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.372    grad(E)=0.798      E(BOND)=3.517      E(ANGL)=19.775     |
 | E(IMPR)=2.824      E(VDW )=16.031     E(CDIH)=9.793      E(NOE )=60.432     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.956    grad(E)=0.618      E(BOND)=3.445      E(ANGL)=19.635     |
 | E(IMPR)=2.877      E(VDW )=15.553     E(CDIH)=9.935      E(NOE )=60.511     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.481    grad(E)=0.781      E(BOND)=3.427      E(ANGL)=19.697     |
 | E(IMPR)=2.758      E(VDW )=15.198     E(CDIH)=10.158     E(NOE )=60.241     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.116    grad(E)=0.636      E(BOND)=3.450      E(ANGL)=19.673     |
 | E(IMPR)=2.801      E(VDW )=15.274     E(CDIH)=10.402     E(NOE )=59.516     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.813    grad(E)=0.522      E(BOND)=3.366      E(ANGL)=19.761     |
 | E(IMPR)=2.774      E(VDW )=15.191     E(CDIH)=10.566     E(NOE )=59.155     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.563    grad(E)=0.517      E(BOND)=3.312      E(ANGL)=19.567     |
 | E(IMPR)=2.799      E(VDW )=15.210     E(CDIH)=10.642     E(NOE )=59.033     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.337    grad(E)=0.410      E(BOND)=3.341      E(ANGL)=19.597     |
 | E(IMPR)=2.785      E(VDW )=15.014     E(CDIH)=10.887     E(NOE )=58.712     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.151    grad(E)=0.443      E(BOND)=3.374      E(ANGL)=19.680     |
 | E(IMPR)=2.803      E(VDW )=14.865     E(CDIH)=10.930     E(NOE )=58.499     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.914    grad(E)=0.515      E(BOND)=3.422      E(ANGL)=19.588     |
 | E(IMPR)=2.774      E(VDW )=14.870     E(CDIH)=11.193     E(NOE )=58.067     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.721    grad(E)=0.471      E(BOND)=3.419      E(ANGL)=19.448     |
 | E(IMPR)=2.781      E(VDW )=14.990     E(CDIH)=11.205     E(NOE )=57.878     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.518    grad(E)=0.418      E(BOND)=3.398      E(ANGL)=19.317     |
 | E(IMPR)=2.737      E(VDW )=15.034     E(CDIH)=11.146     E(NOE )=57.886     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.382    grad(E)=0.408      E(BOND)=3.363      E(ANGL)=19.194     |
 | E(IMPR)=2.713      E(VDW )=15.009     E(CDIH)=11.404     E(NOE )=57.699     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.237    grad(E)=0.330      E(BOND)=3.356      E(ANGL)=19.078     |
 | E(IMPR)=2.711      E(VDW )=14.920     E(CDIH)=11.697     E(NOE )=57.476     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.119    grad(E)=0.341      E(BOND)=3.312      E(ANGL)=19.039     |
 | E(IMPR)=2.736      E(VDW )=14.810     E(CDIH)=11.935     E(NOE )=57.287     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.999    grad(E)=0.443      E(BOND)=3.346      E(ANGL)=19.047     |
 | E(IMPR)=2.762      E(VDW )=14.648     E(CDIH)=12.061     E(NOE )=57.135     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.838    grad(E)=0.407      E(BOND)=3.371      E(ANGL)=19.069     |
 | E(IMPR)=2.718      E(VDW )=14.585     E(CDIH)=12.069     E(NOE )=57.026     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.714    grad(E)=0.331      E(BOND)=3.347      E(ANGL)=19.192     |
 | E(IMPR)=2.750      E(VDW )=14.457     E(CDIH)=12.095     E(NOE )=56.874     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.616    grad(E)=0.293      E(BOND)=3.339      E(ANGL)=19.243     |
 | E(IMPR)=2.780      E(VDW )=14.338     E(CDIH)=12.188     E(NOE )=56.729     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.501    grad(E)=0.412      E(BOND)=3.397      E(ANGL)=19.115     |
 | E(IMPR)=2.767      E(VDW )=14.305     E(CDIH)=12.252     E(NOE )=56.666     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.350    grad(E)=0.364      E(BOND)=3.309      E(ANGL)=18.946     |
 | E(IMPR)=2.739      E(VDW )=14.194     E(CDIH)=12.242     E(NOE )=56.921     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.285    grad(E)=0.310      E(BOND)=3.279      E(ANGL)=18.955     |
 | E(IMPR)=2.777      E(VDW )=14.211     E(CDIH)=12.337     E(NOE )=56.726     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.209    grad(E)=0.264      E(BOND)=3.256      E(ANGL)=19.017     |
 | E(IMPR)=2.780      E(VDW )=14.129     E(CDIH)=12.317     E(NOE )=56.712     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.115    grad(E)=0.519      E(BOND)=3.213      E(ANGL)=18.989     |
 | E(IMPR)=2.731      E(VDW )=14.080     E(CDIH)=12.161     E(NOE )=56.942     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.017    grad(E)=0.421      E(BOND)=3.225      E(ANGL)=19.011     |
 | E(IMPR)=2.765      E(VDW )=13.969     E(CDIH)=12.183     E(NOE )=56.864     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =107.924    grad(E)=0.265      E(BOND)=3.185      E(ANGL)=18.968     |
 | E(IMPR)=2.773      E(VDW )=13.903     E(CDIH)=12.288     E(NOE )=56.806     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =107.878    grad(E)=0.235      E(BOND)=3.167      E(ANGL)=19.012     |
 | E(IMPR)=2.779      E(VDW )=13.856     E(CDIH)=12.287     E(NOE )=56.777     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =107.849    grad(E)=0.159      E(BOND)=3.130      E(ANGL)=18.971     |
 | E(IMPR)=2.777      E(VDW )=13.869     E(CDIH)=12.285     E(NOE )=56.818     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =107.808    grad(E)=0.275      E(BOND)=3.142      E(ANGL)=18.921     |
 | E(IMPR)=2.799      E(VDW )=13.769     E(CDIH)=12.306     E(NOE )=56.869     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =107.759    grad(E)=0.225      E(BOND)=3.191      E(ANGL)=18.868     |
 | E(IMPR)=2.789      E(VDW )=13.719     E(CDIH)=12.366     E(NOE )=56.826     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =107.726    grad(E)=0.198      E(BOND)=3.158      E(ANGL)=18.871     |
 | E(IMPR)=2.793      E(VDW )=13.730     E(CDIH)=12.425     E(NOE )=56.749     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =107.670    grad(E)=0.177      E(BOND)=3.134      E(ANGL)=18.797     |
 | E(IMPR)=2.790      E(VDW )=13.692     E(CDIH)=12.329     E(NOE )=56.930     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.095 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.095  E(NOE)=  42.250

 NOEPRI: RMS diff. =   0.084,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.084,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.839087E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.178  Energy=    0.014 C=    1.000 Equil=  -70.065 Delta=   -6.887
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.745  Energy=    0.037 C=    1.000 Equil=  -31.762 Delta=  -11.017
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.904
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.90374     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.003
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.339450E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.499
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.498811     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.358
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.357896     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_18.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_18.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    19.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  310538159.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.24235      0.13595     -0.02355
         ang. mom. [amu A/ps]  :   1141.36386  -6267.47364  -1821.97954
         kin. ener. [Kcal/mol] :      2.49996
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1538.348        E(kin)=758.819       temperature=946.357    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1979.129        E(kin)=801.533       temperature=999.628    |
 | Etotal =1177.596   grad(E)=62.759     E(BOND)=216.354    E(ANGL)=398.643    |
 | E(IMPR)=91.889     E(VDW )=11.532     E(CDIH)=135.162    E(NOE )=324.017    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1852.270        E(kin)=797.089       temperature=994.086    |
 | Etotal =1055.181   grad(E)=62.017     E(BOND)=252.172    E(ANGL)=386.539    |
 | E(IMPR)=92.353     E(VDW )=15.152     E(CDIH)=105.950    E(NOE )=203.014    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1875.283        E(kin)=798.286       temperature=995.578    |
 | Etotal =1076.998   grad(E)=64.978     E(BOND)=255.346    E(ANGL)=420.401    |
 | E(IMPR)=82.688     E(VDW )=20.242     E(CDIH)=99.034     E(NOE )=199.287    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1761.031        E(kin)=829.801       temperature=1034.883   |
 | Etotal =931.230    grad(E)=59.164     E(BOND)=210.417    E(ANGL)=335.110    |
 | E(IMPR)=89.025     E(VDW )=21.969     E(CDIH)=95.124     E(NOE )=179.585    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1831.905        E(kin)=809.742       temperature=1009.866   |
 | Etotal =1022.163   grad(E)=62.762     E(BOND)=248.188    E(ANGL)=323.194    |
 | E(IMPR)=104.630    E(VDW )=22.675     E(CDIH)=100.735    E(NOE )=222.740    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1767.715        E(kin)=801.490       temperature=999.575    |
 | Etotal =966.224    grad(E)=60.318     E(BOND)=236.131    E(ANGL)=356.654    |
 | E(IMPR)=76.753     E(VDW )=24.433     E(CDIH)=100.284    E(NOE )=171.970    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1763.894        E(kin)=814.979       temperature=1016.397   |
 | Etotal =948.915    grad(E)=57.471     E(BOND)=210.285    E(ANGL)=354.435    |
 | E(IMPR)=101.166    E(VDW )=27.693     E(CDIH)=107.200    E(NOE )=148.136    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1739.409        E(kin)=810.036       temperature=1010.233   |
 | Etotal =929.373    grad(E)=60.620     E(BOND)=246.361    E(ANGL)=309.758    |
 | E(IMPR)=74.374     E(VDW )=28.988     E(CDIH)=88.292     E(NOE )=181.599    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1729.623        E(kin)=831.915       temperature=1037.518   |
 | Etotal =897.709    grad(E)=54.730     E(BOND)=188.782    E(ANGL)=362.026    |
 | E(IMPR)=88.771     E(VDW )=30.305     E(CDIH)=58.219     E(NOE )=169.605    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1732.652        E(kin)=821.867       temperature=1024.987   |
 | Etotal =910.785    grad(E)=55.756     E(BOND)=207.185    E(ANGL)=348.046    |
 | E(IMPR)=69.930     E(VDW )=25.693     E(CDIH)=83.405     E(NOE )=176.526    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1740.509        E(kin)=781.119       temperature=974.169    |
 | Etotal =959.390    grad(E)=60.496     E(BOND)=203.773    E(ANGL)=413.952    |
 | E(IMPR)=81.581     E(VDW )=24.662     E(CDIH)=94.697     E(NOE )=140.726    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1721.612        E(kin)=801.689       temperature=999.822    |
 | Etotal =919.923    grad(E)=60.049     E(BOND)=259.220    E(ANGL)=335.139    |
 | E(IMPR)=89.123     E(VDW )=22.593     E(CDIH)=65.832     E(NOE )=148.016    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1675.604        E(kin)=793.453       temperature=989.551    |
 | Etotal =882.151    grad(E)=57.950     E(BOND)=201.225    E(ANGL)=366.428    |
 | E(IMPR)=95.014     E(VDW )=20.659     E(CDIH)=60.473     E(NOE )=138.352    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1671.684        E(kin)=799.202       temperature=996.721    |
 | Etotal =872.482    grad(E)=60.234     E(BOND)=260.304    E(ANGL)=304.565    |
 | E(IMPR)=78.082     E(VDW )=18.375     E(CDIH)=75.169     E(NOE )=135.987    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1644.460        E(kin)=788.582       temperature=983.475    |
 | Etotal =855.878    grad(E)=57.680     E(BOND)=205.665    E(ANGL)=317.390    |
 | E(IMPR)=79.699     E(VDW )=16.446     E(CDIH)=99.720     E(NOE )=136.958    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1662.585        E(kin)=823.290       temperature=1026.761   |
 | Etotal =839.296    grad(E)=55.762     E(BOND)=190.658    E(ANGL)=335.511    |
 | E(IMPR)=66.842     E(VDW )=15.788     E(CDIH)=103.700    E(NOE )=126.797    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1667.183        E(kin)=806.185       temperature=1005.429   |
 | Etotal =860.998    grad(E)=55.955     E(BOND)=191.380    E(ANGL)=367.866    |
 | E(IMPR)=89.646     E(VDW )=14.048     E(CDIH)=81.546     E(NOE )=116.511    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1652.052        E(kin)=821.916       temperature=1025.048   |
 | Etotal =830.136    grad(E)=56.293     E(BOND)=208.564    E(ANGL)=346.346    |
 | E(IMPR)=67.620     E(VDW )=14.296     E(CDIH)=72.634     E(NOE )=120.676    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1668.298        E(kin)=780.037       temperature=972.819    |
 | Etotal =888.260    grad(E)=59.769     E(BOND)=218.093    E(ANGL)=339.020    |
 | E(IMPR)=94.101     E(VDW )=17.212     E(CDIH)=96.032     E(NOE )=123.802    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1686.775        E(kin)=820.127       temperature=1022.817   |
 | Etotal =866.648    grad(E)=57.424     E(BOND)=230.512    E(ANGL)=347.647    |
 | E(IMPR)=72.076     E(VDW )=18.121     E(CDIH)=91.271     E(NOE )=107.021    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1703.371        E(kin)=828.002       temperature=1032.639   |
 | Etotal =875.369    grad(E)=59.116     E(BOND)=248.513    E(ANGL)=356.471    |
 | E(IMPR)=91.151     E(VDW )=23.878     E(CDIH)=115.377    E(NOE )=39.978     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1653.149        E(kin)=802.537       temperature=1000.880   |
 | Etotal =850.612    grad(E)=57.799     E(BOND)=205.810    E(ANGL)=409.312    |
 | E(IMPR)=86.310     E(VDW )=24.036     E(CDIH)=105.452    E(NOE )=19.692     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1620.843        E(kin)=819.943       temperature=1022.588   |
 | Etotal =800.899    grad(E)=56.250     E(BOND)=203.793    E(ANGL)=357.417    |
 | E(IMPR)=80.287     E(VDW )=25.101     E(CDIH)=108.901    E(NOE )=25.400     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1612.124        E(kin)=825.926       temperature=1030.049   |
 | Etotal =786.198    grad(E)=56.851     E(BOND)=212.999    E(ANGL)=335.683    |
 | E(IMPR)=92.970     E(VDW )=29.592     E(CDIH)=80.623     E(NOE )=34.329     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1578.969        E(kin)=809.470       temperature=1009.526   |
 | Etotal =769.499    grad(E)=54.584     E(BOND)=200.183    E(ANGL)=322.645    |
 | E(IMPR)=108.471    E(VDW )=31.682     E(CDIH)=75.990     E(NOE )=30.528     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1530.777        E(kin)=851.816       temperature=1062.338   |
 | Etotal =678.961    grad(E)=54.228     E(BOND)=173.126    E(ANGL)=297.414    |
 | E(IMPR)=76.882     E(VDW )=31.241     E(CDIH)=85.691     E(NOE )=14.606     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1569.536        E(kin)=803.555       temperature=1002.149   |
 | Etotal =765.982    grad(E)=56.542     E(BOND)=201.339    E(ANGL)=349.815    |
 | E(IMPR)=78.056     E(VDW )=31.694     E(CDIH)=81.423     E(NOE )=23.656     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1605.157        E(kin)=784.730       temperature=978.672    |
 | Etotal =820.428    grad(E)=58.084     E(BOND)=192.200    E(ANGL)=390.662    |
 | E(IMPR)=97.087     E(VDW )=34.122     E(CDIH)=74.838     E(NOE )=31.519     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1627.496        E(kin)=793.295       temperature=989.353    |
 | Etotal =834.201    grad(E)=59.287     E(BOND)=232.203    E(ANGL)=357.678    |
 | E(IMPR)=94.877     E(VDW )=37.128     E(CDIH)=79.008     E(NOE )=33.306     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1621.497        E(kin)=789.834       temperature=985.037    |
 | Etotal =831.664    grad(E)=58.450     E(BOND)=204.769    E(ANGL)=362.078    |
 | E(IMPR)=96.238     E(VDW )=43.862     E(CDIH)=91.761     E(NOE )=32.955     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1634.394        E(kin)=781.540       temperature=974.693    |
 | Etotal =852.854    grad(E)=57.550     E(BOND)=227.824    E(ANGL)=363.493    |
 | E(IMPR)=95.359     E(VDW )=48.309     E(CDIH)=96.904     E(NOE )=20.964     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1591.120        E(kin)=830.353       temperature=1035.570   |
 | Etotal =760.767    grad(E)=58.465     E(BOND)=206.337    E(ANGL)=327.388    |
 | E(IMPR)=69.102     E(VDW )=42.898     E(CDIH)=85.444     E(NOE )=29.597     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1616.504        E(kin)=806.678       temperature=1006.044   |
 | Etotal =809.826    grad(E)=56.816     E(BOND)=199.585    E(ANGL)=382.913    |
 | E(IMPR)=75.598     E(VDW )=41.787     E(CDIH)=64.382     E(NOE )=45.560     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1605.391        E(kin)=776.371       temperature=968.247    |
 | Etotal =829.020    grad(E)=58.682     E(BOND)=213.450    E(ANGL)=406.025    |
 | E(IMPR)=86.498     E(VDW )=41.668     E(CDIH)=59.980     E(NOE )=21.399     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1611.570        E(kin)=768.079       temperature=957.906    |
 | Etotal =843.491    grad(E)=58.690     E(BOND)=233.933    E(ANGL)=368.747    |
 | E(IMPR)=77.230     E(VDW )=40.279     E(CDIH)=91.764     E(NOE )=31.536     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1615.396        E(kin)=793.622       temperature=989.762    |
 | Etotal =821.773    grad(E)=58.901     E(BOND)=222.549    E(ANGL)=361.039    |
 | E(IMPR)=82.725     E(VDW )=43.035     E(CDIH)=85.685     E(NOE )=26.742     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1645.792        E(kin)=826.444       temperature=1030.695   |
 | Etotal =819.348    grad(E)=57.057     E(BOND)=212.844    E(ANGL)=367.643    |
 | E(IMPR)=96.211     E(VDW )=44.762     E(CDIH)=64.621     E(NOE )=33.268     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1619.877        E(kin)=803.961       temperature=1002.656   |
 | Etotal =815.916    grad(E)=58.811     E(BOND)=241.031    E(ANGL)=352.420    |
 | E(IMPR)=83.412     E(VDW )=45.545     E(CDIH)=69.188     E(NOE )=24.320     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1613.761        E(kin)=843.963       temperature=1052.543   |
 | Etotal =769.798    grad(E)=55.593     E(BOND)=210.010    E(ANGL)=336.698    |
 | E(IMPR)=88.597     E(VDW )=49.012     E(CDIH)=62.391     E(NOE )=23.091     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1619.631        E(kin)=794.750       temperature=991.168    |
 | Etotal =824.881    grad(E)=56.991     E(BOND)=208.145    E(ANGL)=352.994    |
 | E(IMPR)=105.588    E(VDW )=49.235     E(CDIH)=72.698     E(NOE )=36.222     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1631.332        E(kin)=806.414       temperature=1005.715   |
 | Etotal =824.919    grad(E)=58.487     E(BOND)=215.630    E(ANGL)=358.048    |
 | E(IMPR)=92.504     E(VDW )=50.159     E(CDIH)=70.537     E(NOE )=38.041     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1623.948        E(kin)=755.294       temperature=941.961    |
 | Etotal =868.654    grad(E)=59.781     E(BOND)=233.712    E(ANGL)=392.552    |
 | E(IMPR)=89.363     E(VDW )=56.818     E(CDIH)=65.165     E(NOE )=31.044     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1621.483        E(kin)=773.916       temperature=965.185    |
 | Etotal =847.567    grad(E)=59.158     E(BOND)=238.320    E(ANGL)=379.090    |
 | E(IMPR)=73.573     E(VDW )=59.733     E(CDIH)=62.220     E(NOE )=34.629     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1675.770        E(kin)=822.869       temperature=1026.237   |
 | Etotal =852.901    grad(E)=57.659     E(BOND)=234.079    E(ANGL)=362.745    |
 | E(IMPR)=65.184     E(VDW )=65.328     E(CDIH)=83.064     E(NOE )=42.500     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1673.329        E(kin)=813.283       temperature=1014.282   |
 | Etotal =860.046    grad(E)=58.529     E(BOND)=232.803    E(ANGL)=388.610    |
 | E(IMPR)=84.011     E(VDW )=66.018     E(CDIH)=58.311     E(NOE )=30.293     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1671.608        E(kin)=815.304       temperature=1016.802   |
 | Etotal =856.304    grad(E)=57.049     E(BOND)=204.973    E(ANGL)=377.730    |
 | E(IMPR)=112.858    E(VDW )=69.914     E(CDIH)=54.475     E(NOE )=36.353     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1663.942        E(kin)=795.141       temperature=991.656    |
 | Etotal =868.801    grad(E)=58.677     E(BOND)=234.427    E(ANGL)=408.623    |
 | E(IMPR)=85.926     E(VDW )=69.444     E(CDIH)=45.625     E(NOE )=24.757     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1598.484        E(kin)=791.445       temperature=987.047    |
 | Etotal =807.039    grad(E)=56.400     E(BOND)=212.020    E(ANGL)=363.637    |
 | E(IMPR)=82.234     E(VDW )=67.268     E(CDIH)=48.559     E(NOE )=33.321     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1616.766        E(kin)=786.129       temperature=980.417    |
 | Etotal =830.636    grad(E)=60.509     E(BOND)=227.753    E(ANGL)=378.088    |
 | E(IMPR)=76.330     E(VDW )=63.645     E(CDIH)=60.590     E(NOE )=24.231     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1599.360        E(kin)=756.802       temperature=943.842    |
 | Etotal =842.558    grad(E)=60.080     E(BOND)=217.374    E(ANGL)=412.150    |
 | E(IMPR)=72.022     E(VDW )=59.931     E(CDIH)=52.673     E(NOE )=28.407     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1578.318        E(kin)=825.612       temperature=1029.658   |
 | Etotal =752.706    grad(E)=57.177     E(BOND)=224.201    E(ANGL)=346.677    |
 | E(IMPR)=68.279     E(VDW )=52.474     E(CDIH)=50.691     E(NOE )=10.384     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1544.860        E(kin)=815.748       temperature=1017.356   |
 | Etotal =729.112    grad(E)=55.826     E(BOND)=187.997    E(ANGL)=352.761    |
 | E(IMPR)=82.024     E(VDW )=44.205     E(CDIH)=49.537     E(NOE )=12.587     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1516.553        E(kin)=793.569       temperature=989.695    |
 | Etotal =722.984    grad(E)=55.010     E(BOND)=190.216    E(ANGL)=358.722    |
 | E(IMPR)=61.159     E(VDW )=38.496     E(CDIH)=48.792     E(NOE )=25.601     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1519.505        E(kin)=799.903       temperature=997.595    |
 | Etotal =719.601    grad(E)=57.572     E(BOND)=208.728    E(ANGL)=324.849    |
 | E(IMPR)=97.826     E(VDW )=34.107     E(CDIH)=39.539     E(NOE )=14.552     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1538.824        E(kin)=815.957       temperature=1017.617   |
 | Etotal =722.867    grad(E)=56.810     E(BOND)=202.863    E(ANGL)=345.333    |
 | E(IMPR)=64.850     E(VDW )=32.858     E(CDIH)=45.054     E(NOE )=31.908     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1553.008        E(kin)=791.352       temperature=986.931    |
 | Etotal =761.656    grad(E)=57.811     E(BOND)=233.247    E(ANGL)=347.658    |
 | E(IMPR)=64.200     E(VDW )=32.685     E(CDIH)=58.781     E(NOE )=25.085     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1553.588        E(kin)=831.458       temperature=1036.948   |
 | Etotal =722.130    grad(E)=53.711     E(BOND)=215.353    E(ANGL)=332.691    |
 | E(IMPR)=71.475     E(VDW )=31.466     E(CDIH)=45.991     E(NOE )=25.154     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1522.166        E(kin)=775.058       temperature=966.610    |
 | Etotal =747.108    grad(E)=56.436     E(BOND)=210.602    E(ANGL)=352.673    |
 | E(IMPR)=87.110     E(VDW )=29.595     E(CDIH)=40.391     E(NOE )=26.736     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1550.693        E(kin)=842.478       temperature=1050.692   |
 | Etotal =708.215    grad(E)=54.744     E(BOND)=192.224    E(ANGL)=361.397    |
 | E(IMPR)=50.424     E(VDW )=26.471     E(CDIH)=56.940     E(NOE )=20.759     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1595.086        E(kin)=794.347       temperature=990.665    |
 | Etotal =800.740    grad(E)=59.476     E(BOND)=241.965    E(ANGL)=355.979    |
 | E(IMPR)=72.610     E(VDW )=25.802     E(CDIH)=79.121     E(NOE )=25.263     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1555.255        E(kin)=794.096       temperature=990.353    |
 | Etotal =761.159    grad(E)=56.191     E(BOND)=189.400    E(ANGL)=386.254    |
 | E(IMPR)=67.473     E(VDW )=26.198     E(CDIH)=63.000     E(NOE )=28.835     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1605.998        E(kin)=804.637       temperature=1003.499   |
 | Etotal =801.361    grad(E)=56.248     E(BOND)=198.591    E(ANGL)=392.439    |
 | E(IMPR)=80.638     E(VDW )=25.049     E(CDIH)=70.233     E(NOE )=34.411     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1659.349        E(kin)=809.478       temperature=1009.536   |
 | Etotal =849.871    grad(E)=60.130     E(BOND)=213.179    E(ANGL)=389.637    |
 | E(IMPR)=105.761    E(VDW )=22.595     E(CDIH)=78.182     E(NOE )=40.516     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1614.982        E(kin)=784.891       temperature=978.872    |
 | Etotal =830.091    grad(E)=58.166     E(BOND)=216.500    E(ANGL)=382.123    |
 | E(IMPR)=81.927     E(VDW )=18.640     E(CDIH)=76.342     E(NOE )=54.558     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1598.185        E(kin)=792.890       temperature=988.848    |
 | Etotal =805.295    grad(E)=58.482     E(BOND)=246.222    E(ANGL)=363.101    |
 | E(IMPR)=90.184     E(VDW )=13.975     E(CDIH)=56.480     E(NOE )=35.334     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1576.689        E(kin)=820.396       temperature=1023.152   |
 | Etotal =756.293    grad(E)=58.082     E(BOND)=209.363    E(ANGL)=363.187    |
 | E(IMPR)=77.610     E(VDW )=12.736     E(CDIH)=61.594     E(NOE )=31.802     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1554.179        E(kin)=777.989       temperature=970.265    |
 | Etotal =776.189    grad(E)=58.373     E(BOND)=219.245    E(ANGL)=353.471    |
 | E(IMPR)=103.882    E(VDW )=14.290     E(CDIH)=58.304     E(NOE )=26.997     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1535.203        E(kin)=819.304       temperature=1021.791   |
 | Etotal =715.899    grad(E)=57.817     E(BOND)=210.187    E(ANGL)=319.948    |
 | E(IMPR)=78.567     E(VDW )=16.807     E(CDIH)=63.098     E(NOE )=27.290     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1581.004        E(kin)=789.937       temperature=985.166    |
 | Etotal =791.067    grad(E)=59.755     E(BOND)=219.719    E(ANGL)=348.123    |
 | E(IMPR)=101.838    E(VDW )=18.900     E(CDIH)=70.263     E(NOE )=32.224     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1552.153        E(kin)=805.622       temperature=1004.727   |
 | Etotal =746.531    grad(E)=57.520     E(BOND)=212.294    E(ANGL)=339.673    |
 | E(IMPR)=80.235     E(VDW )=19.999     E(CDIH)=75.211     E(NOE )=19.118     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1572.913        E(kin)=806.371       temperature=1005.661   |
 | Etotal =766.542    grad(E)=59.947     E(BOND)=262.572    E(ANGL)=342.207    |
 | E(IMPR)=65.021     E(VDW )=19.225     E(CDIH)=59.420     E(NOE )=18.098     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1568.634        E(kin)=804.151       temperature=1002.893   |
 | Etotal =764.483    grad(E)=57.947     E(BOND)=219.966    E(ANGL)=348.945    |
 | E(IMPR)=94.351     E(VDW )=17.105     E(CDIH)=56.437     E(NOE )=27.678     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1565.409        E(kin)=801.510       temperature=999.598    |
 | Etotal =763.899    grad(E)=57.744     E(BOND)=216.685    E(ANGL)=353.065    |
 | E(IMPR)=84.572     E(VDW )=16.974     E(CDIH)=68.153     E(NOE )=24.449     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1552.550        E(kin)=773.734       temperature=964.958    |
 | Etotal =778.816    grad(E)=61.177     E(BOND)=222.787    E(ANGL)=370.777    |
 | E(IMPR)=79.024     E(VDW )=15.445     E(CDIH)=72.351     E(NOE )=18.433     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1558.163        E(kin)=820.823       temperature=1023.685   |
 | Etotal =737.340    grad(E)=57.125     E(BOND)=194.941    E(ANGL)=362.231    |
 | E(IMPR)=78.603     E(VDW )=16.700     E(CDIH)=70.797     E(NOE )=14.068     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1559.989        E(kin)=765.825       temperature=955.094    |
 | Etotal =794.164    grad(E)=59.757     E(BOND)=237.987    E(ANGL)=401.389    |
 | E(IMPR)=67.337     E(VDW )=16.688     E(CDIH)=55.775     E(NOE )=14.988     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1512.750        E(kin)=757.729       temperature=944.998    |
 | Etotal =755.021    grad(E)=60.379     E(BOND)=254.905    E(ANGL)=350.728    |
 | E(IMPR)=78.414     E(VDW )=16.453     E(CDIH)=40.571     E(NOE )=13.951     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1528.542        E(kin)=843.870       temperature=1052.428   |
 | Etotal =684.673    grad(E)=57.300     E(BOND)=212.191    E(ANGL)=302.933    |
 | E(IMPR)=97.963     E(VDW )=16.251     E(CDIH)=32.990     E(NOE )=22.344     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1492.607        E(kin)=863.128       temperature=1076.445   |
 | Etotal =629.480    grad(E)=53.020     E(BOND)=184.176    E(ANGL)=287.305    |
 | E(IMPR)=93.299     E(VDW )=15.870     E(CDIH)=25.530     E(NOE )=23.300     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1513.405        E(kin)=769.038       temperature=959.102    |
 | Etotal =744.367    grad(E)=57.969     E(BOND)=205.740    E(ANGL)=390.664    |
 | E(IMPR)=89.960     E(VDW )=13.884     E(CDIH)=21.986     E(NOE )=22.133     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1494.496        E(kin)=792.756       temperature=988.682    |
 | Etotal =701.740    grad(E)=57.931     E(BOND)=207.286    E(ANGL)=322.895    |
 | E(IMPR)=104.698    E(VDW )=14.750     E(CDIH)=34.904     E(NOE )=17.206     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1511.041        E(kin)=829.642       temperature=1034.683   |
 | Etotal =681.399    grad(E)=54.926     E(BOND)=224.221    E(ANGL)=322.699    |
 | E(IMPR)=76.916     E(VDW )=14.176     E(CDIH)=31.098     E(NOE )=12.289     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1511.814        E(kin)=773.538       temperature=964.714    |
 | Etotal =738.276    grad(E)=56.787     E(BOND)=192.466    E(ANGL)=380.449    |
 | E(IMPR)=104.265    E(VDW )=15.327     E(CDIH)=28.021     E(NOE )=17.749     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1534.630        E(kin)=789.718       temperature=984.892    |
 | Etotal =744.912    grad(E)=56.607     E(BOND)=264.806    E(ANGL)=317.043    |
 | E(IMPR)=91.092     E(VDW )=18.038     E(CDIH)=33.479     E(NOE )=20.455     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1547.946        E(kin)=786.303       temperature=980.634    |
 | Etotal =761.642    grad(E)=57.645     E(BOND)=234.292    E(ANGL)=349.199    |
 | E(IMPR)=103.810    E(VDW )=19.875     E(CDIH)=31.822     E(NOE )=22.644     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1534.577        E(kin)=795.934       temperature=992.645    |
 | Etotal =738.644    grad(E)=56.942     E(BOND)=199.353    E(ANGL)=386.795    |
 | E(IMPR)=79.859     E(VDW )=20.892     E(CDIH)=31.352     E(NOE )=20.393     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1567.004        E(kin)=815.214       temperature=1016.690   |
 | Etotal =751.790    grad(E)=58.925     E(BOND)=219.377    E(ANGL)=336.486    |
 | E(IMPR)=108.343    E(VDW )=20.497     E(CDIH)=46.073     E(NOE )=21.014     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1560.867        E(kin)=794.609       temperature=990.992    |
 | Etotal =766.258    grad(E)=58.710     E(BOND)=245.925    E(ANGL)=367.698    |
 | E(IMPR)=69.703     E(VDW )=20.792     E(CDIH)=41.669     E(NOE )=20.472     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1534.374        E(kin)=817.261       temperature=1019.243   |
 | Etotal =717.113    grad(E)=58.943     E(BOND)=224.372    E(ANGL)=341.746    |
 | E(IMPR)=82.074     E(VDW )=20.176     E(CDIH)=28.368     E(NOE )=20.377     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1533.002        E(kin)=827.625       temperature=1032.168   |
 | Etotal =705.377    grad(E)=57.869     E(BOND)=207.140    E(ANGL)=342.738    |
 | E(IMPR)=72.040     E(VDW )=17.556     E(CDIH)=31.859     E(NOE )=34.046     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1550.290        E(kin)=814.801       temperature=1016.174   |
 | Etotal =735.489    grad(E)=59.349     E(BOND)=233.980    E(ANGL)=327.926    |
 | E(IMPR)=87.034     E(VDW )=16.765     E(CDIH)=34.061     E(NOE )=35.723     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1558.484        E(kin)=812.793       temperature=1013.670   |
 | Etotal =745.692    grad(E)=57.911     E(BOND)=216.907    E(ANGL)=370.427    |
 | E(IMPR)=84.681     E(VDW )=16.412     E(CDIH)=35.053     E(NOE )=22.211     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1545.329        E(kin)=800.574       temperature=998.431    |
 | Etotal =744.755    grad(E)=60.667     E(BOND)=247.432    E(ANGL)=329.287    |
 | E(IMPR)=77.976     E(VDW )=18.359     E(CDIH)=45.569     E(NOE )=26.131     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1582.154        E(kin)=805.756       temperature=1004.895   |
 | Etotal =776.398    grad(E)=61.583     E(BOND)=228.257    E(ANGL)=372.691    |
 | E(IMPR)=80.793     E(VDW )=18.940     E(CDIH)=49.207     E(NOE )=26.511     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1542.944        E(kin)=776.421       temperature=968.310    |
 | Etotal =766.523    grad(E)=60.153     E(BOND)=235.177    E(ANGL)=365.110    |
 | E(IMPR)=68.835     E(VDW )=22.007     E(CDIH)=45.311     E(NOE )=30.083     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1595.457        E(kin)=808.839       temperature=1008.739   |
 | Etotal =786.618    grad(E)=62.634     E(BOND)=231.890    E(ANGL)=373.417    |
 | E(IMPR)=81.870     E(VDW )=23.657     E(CDIH)=42.155     E(NOE )=33.628     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1579.097        E(kin)=793.089       temperature=989.097    |
 | Etotal =786.008    grad(E)=58.696     E(BOND)=213.417    E(ANGL)=382.418    |
 | E(IMPR)=82.361     E(VDW )=23.627     E(CDIH)=46.828     E(NOE )=37.356     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1551.546        E(kin)=803.879       temperature=1002.554   |
 | Etotal =747.667    grad(E)=60.667     E(BOND)=214.561    E(ANGL)=338.101    |
 | E(IMPR)=96.518     E(VDW )=22.750     E(CDIH)=44.683     E(NOE )=31.053     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1582.343        E(kin)=816.885       temperature=1018.773   |
 | Etotal =765.458    grad(E)=60.817     E(BOND)=231.948    E(ANGL)=353.097    |
 | E(IMPR)=88.531     E(VDW )=23.509     E(CDIH)=41.132     E(NOE )=27.241     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1569.644        E(kin)=794.481       temperature=990.832    |
 | Etotal =775.163    grad(E)=64.120     E(BOND)=240.622    E(ANGL)=364.219    |
 | E(IMPR)=80.796     E(VDW )=24.897     E(CDIH)=45.637     E(NOE )=18.992     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1550.560        E(kin)=770.308       temperature=960.686    |
 | Etotal =780.252    grad(E)=61.952     E(BOND)=225.502    E(ANGL)=373.735    |
 | E(IMPR)=84.583     E(VDW )=25.902     E(CDIH)=40.526     E(NOE )=30.004     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1565.124        E(kin)=844.809       temperature=1053.600   |
 | Etotal =720.315    grad(E)=59.759     E(BOND)=207.321    E(ANGL)=341.795    |
 | E(IMPR)=88.219     E(VDW )=26.932     E(CDIH)=29.598     E(NOE )=26.451     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1596.723        E(kin)=792.080       temperature=987.838    |
 | Etotal =804.644    grad(E)=62.979     E(BOND)=255.657    E(ANGL)=369.472    |
 | E(IMPR)=88.776     E(VDW )=27.000     E(CDIH)=34.433     E(NOE )=29.305     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1573.428        E(kin)=841.087       temperature=1048.958   |
 | Etotal =732.341    grad(E)=61.589     E(BOND)=229.754    E(ANGL)=331.665    |
 | E(IMPR)=84.410     E(VDW )=25.328     E(CDIH)=29.174     E(NOE )=32.010     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1564.219        E(kin)=755.363       temperature=942.047    |
 | Etotal =808.856    grad(E)=63.954     E(BOND)=257.366    E(ANGL)=390.274    |
 | E(IMPR)=77.953     E(VDW )=22.826     E(CDIH)=31.117     E(NOE )=29.320     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1585.546        E(kin)=774.542       temperature=965.966    |
 | Etotal =811.003    grad(E)=64.960     E(BOND)=258.630    E(ANGL)=386.217    |
 | E(IMPR)=90.482     E(VDW )=21.627     E(CDIH)=35.109     E(NOE )=18.938     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1544.163        E(kin)=822.133       temperature=1025.319   |
 | Etotal =722.030    grad(E)=61.684     E(BOND)=238.714    E(ANGL)=336.850    |
 | E(IMPR)=76.027     E(VDW )=19.495     E(CDIH)=22.352     E(NOE )=28.592     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1565.388        E(kin)=776.750       temperature=968.719    |
 | Etotal =788.638    grad(E)=61.199     E(BOND)=233.555    E(ANGL)=390.145    |
 | E(IMPR)=87.916     E(VDW )=20.424     E(CDIH)=31.870     E(NOE )=24.728     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1600.116        E(kin)=792.206       temperature=987.996    |
 | Etotal =807.909    grad(E)=62.863     E(BOND)=254.623    E(ANGL)=387.460    |
 | E(IMPR)=80.104     E(VDW )=19.187     E(CDIH)=45.543     E(NOE )=20.992     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1560.001        E(kin)=782.546       temperature=975.948    |
 | Etotal =777.455    grad(E)=61.854     E(BOND)=235.906    E(ANGL)=365.007    |
 | E(IMPR)=85.999     E(VDW )=18.903     E(CDIH)=41.543     E(NOE )=30.098     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1551.607        E(kin)=803.995       temperature=1002.697   |
 | Etotal =747.613    grad(E)=64.893     E(BOND)=231.744    E(ANGL)=370.091    |
 | E(IMPR)=73.335     E(VDW )=17.664     E(CDIH)=30.939     E(NOE )=23.840     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1564.684        E(kin)=815.452       temperature=1016.987   |
 | Etotal =749.232    grad(E)=63.810     E(BOND)=239.931    E(ANGL)=362.616    |
 | E(IMPR)=68.907     E(VDW )=19.366     E(CDIH)=41.722     E(NOE )=16.689     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1557.267        E(kin)=759.445       temperature=947.138    |
 | Etotal =797.822    grad(E)=66.522     E(BOND)=244.142    E(ANGL)=390.285    |
 | E(IMPR)=92.563     E(VDW )=19.064     E(CDIH)=36.728     E(NOE )=15.041     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1570.564        E(kin)=794.593       temperature=990.972    |
 | Etotal =775.971    grad(E)=63.378     E(BOND)=227.389    E(ANGL)=391.970    |
 | E(IMPR)=73.819     E(VDW )=19.467     E(CDIH)=40.601     E(NOE )=22.725     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1577.506        E(kin)=804.433       temperature=1003.244   |
 | Etotal =773.073    grad(E)=63.171     E(BOND)=255.229    E(ANGL)=369.347    |
 | E(IMPR)=71.413     E(VDW )=19.929     E(CDIH)=32.341     E(NOE )=24.815     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1564.626        E(kin)=812.250       temperature=1012.994   |
 | Etotal =752.376    grad(E)=61.384     E(BOND)=249.515    E(ANGL)=350.829    |
 | E(IMPR)=67.258     E(VDW )=20.596     E(CDIH)=36.837     E(NOE )=27.341     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1586.829        E(kin)=833.915       temperature=1040.013   |
 | Etotal =752.913    grad(E)=60.995     E(BOND)=227.348    E(ANGL)=363.966    |
 | E(IMPR)=85.826     E(VDW )=19.968     E(CDIH)=43.874     E(NOE )=11.931     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1596.887        E(kin)=797.176       temperature=994.194    |
 | Etotal =799.710    grad(E)=65.689     E(BOND)=307.661    E(ANGL)=311.394    |
 | E(IMPR)=101.106    E(VDW )=19.907     E(CDIH)=39.760     E(NOE )=19.883     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1574.548        E(kin)=805.128       temperature=1004.111   |
 | Etotal =769.420    grad(E)=62.828     E(BOND)=227.276    E(ANGL)=363.539    |
 | E(IMPR)=96.974     E(VDW )=17.089     E(CDIH)=41.780     E(NOE )=22.763     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1588.577        E(kin)=778.484       temperature=970.882    |
 | Etotal =810.093    grad(E)=66.945     E(BOND)=281.536    E(ANGL)=358.884    |
 | E(IMPR)=79.155     E(VDW )=18.763     E(CDIH)=44.920     E(NOE )=26.835     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1582.150        E(kin)=842.162       temperature=1050.298   |
 | Etotal =739.987    grad(E)=62.107     E(BOND)=208.009    E(ANGL)=354.015    |
 | E(IMPR)=84.535     E(VDW )=19.859     E(CDIH)=42.541     E(NOE )=31.028     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1584.521        E(kin)=816.008       temperature=1017.680   |
 | Etotal =768.513    grad(E)=63.304     E(BOND)=252.828    E(ANGL)=312.434    |
 | E(IMPR)=92.866     E(VDW )=18.962     E(CDIH)=62.932     E(NOE )=28.491     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1584.474        E(kin)=805.165       temperature=1004.158   |
 | Etotal =779.308    grad(E)=64.877     E(BOND)=263.359    E(ANGL)=328.068    |
 | E(IMPR)=94.149     E(VDW )=21.787     E(CDIH)=51.490     E(NOE )=20.456     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1598.110        E(kin)=836.564       temperature=1043.317   |
 | Etotal =761.546    grad(E)=62.065     E(BOND)=243.024    E(ANGL)=341.550    |
 | E(IMPR)=84.572     E(VDW )=24.752     E(CDIH)=52.967     E(NOE )=14.682     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1609.095        E(kin)=788.989       temperature=983.984    |
 | Etotal =820.106    grad(E)=67.166     E(BOND)=255.678    E(ANGL)=387.438    |
 | E(IMPR)=78.004     E(VDW )=27.595     E(CDIH)=53.345     E(NOE )=18.045     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1634.414        E(kin)=833.824       temperature=1039.899   |
 | Etotal =800.590    grad(E)=63.145     E(BOND)=237.669    E(ANGL)=373.000    |
 | E(IMPR)=94.233     E(VDW )=28.330     E(CDIH)=52.041     E(NOE )=15.318     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1600.160        E(kin)=819.586       temperature=1022.142   |
 | Etotal =780.574    grad(E)=63.935     E(BOND)=269.183    E(ANGL)=334.385    |
 | E(IMPR)=88.366     E(VDW )=27.226     E(CDIH)=46.242     E(NOE )=15.171     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1613.895        E(kin)=810.955       temperature=1011.378   |
 | Etotal =802.940    grad(E)=62.468     E(BOND)=245.719    E(ANGL)=346.273    |
 | E(IMPR)=106.548    E(VDW )=26.598     E(CDIH)=62.311     E(NOE )=15.491     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1627.027        E(kin)=831.303       temperature=1036.755   |
 | Etotal =795.724    grad(E)=64.539     E(BOND)=256.059    E(ANGL)=362.193    |
 | E(IMPR)=80.073     E(VDW )=23.375     E(CDIH)=48.835     E(NOE )=25.190     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1602.177        E(kin)=822.409       temperature=1025.664   |
 | Etotal =779.767    grad(E)=64.031     E(BOND)=250.891    E(ANGL)=357.776    |
 | E(IMPR)=76.775     E(VDW )=19.315     E(CDIH)=47.672     E(NOE )=27.338     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1560.608        E(kin)=850.708       temperature=1060.955   |
 | Etotal =709.901    grad(E)=62.665     E(BOND)=238.962    E(ANGL)=303.251    |
 | E(IMPR)=95.150     E(VDW )=17.993     E(CDIH)=41.270     E(NOE )=13.275     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1568.144        E(kin)=754.164       temperature=940.552    |
 | Etotal =813.980    grad(E)=67.530     E(BOND)=294.207    E(ANGL)=356.021    |
 | E(IMPR)=89.370     E(VDW )=17.454     E(CDIH)=40.566     E(NOE )=16.363     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1590.258        E(kin)=809.322       temperature=1009.342   |
 | Etotal =780.936    grad(E)=66.570     E(BOND)=231.831    E(ANGL)=373.009    |
 | E(IMPR)=95.205     E(VDW )=17.130     E(CDIH)=42.842     E(NOE )=20.917     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1587.359        E(kin)=743.903       temperature=927.754    |
 | Etotal =843.456    grad(E)=70.683     E(BOND)=279.530    E(ANGL)=379.831    |
 | E(IMPR)=103.505    E(VDW )=17.373     E(CDIH)=47.215     E(NOE )=16.002     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1581.243        E(kin)=824.324       temperature=1028.052   |
 | Etotal =756.919    grad(E)=65.026     E(BOND)=241.521    E(ANGL)=346.469    |
 | E(IMPR)=96.875     E(VDW )=15.353     E(CDIH)=39.664     E(NOE )=17.037     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1594.301        E(kin)=803.150       temperature=1001.645   |
 | Etotal =791.151    grad(E)=65.934     E(BOND)=270.906    E(ANGL)=344.390    |
 | E(IMPR)=102.640    E(VDW )=15.619     E(CDIH)=37.567     E(NOE )=20.029     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1591.550        E(kin)=811.908       temperature=1012.567   |
 | Etotal =779.642    grad(E)=65.186     E(BOND)=262.379    E(ANGL)=350.876    |
 | E(IMPR)=81.730     E(VDW )=17.648     E(CDIH)=46.275     E(NOE )=20.735     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1620.999        E(kin)=769.548       temperature=959.738    |
 | Etotal =851.451    grad(E)=71.186     E(BOND)=301.425    E(ANGL)=372.825    |
 | E(IMPR)=79.393     E(VDW )=20.007     E(CDIH)=55.180     E(NOE )=22.621     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1601.139        E(kin)=824.104       temperature=1027.776   |
 | Etotal =777.035    grad(E)=65.223     E(BOND)=242.298    E(ANGL)=349.241    |
 | E(IMPR)=96.460     E(VDW )=23.629     E(CDIH)=45.254     E(NOE )=20.153     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1592.712        E(kin)=800.778       temperature=998.686    |
 | Etotal =791.934    grad(E)=65.977     E(BOND)=260.032    E(ANGL)=378.819    |
 | E(IMPR)=69.099     E(VDW )=26.491     E(CDIH)=38.108     E(NOE )=19.385     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1578.713        E(kin)=771.595       temperature=962.291    |
 | Etotal =807.118    grad(E)=67.739     E(BOND)=253.124    E(ANGL)=388.845    |
 | E(IMPR)=76.987     E(VDW )=25.864     E(CDIH)=41.946     E(NOE )=20.353     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1573.962        E(kin)=786.063       temperature=980.334    |
 | Etotal =787.899    grad(E)=65.082     E(BOND)=253.336    E(ANGL)=387.531    |
 | E(IMPR)=74.126     E(VDW )=25.869     E(CDIH)=33.512     E(NOE )=13.524     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1614.662        E(kin)=818.779       temperature=1021.136   |
 | Etotal =795.883    grad(E)=63.198     E(BOND)=275.972    E(ANGL)=329.685    |
 | E(IMPR)=100.453    E(VDW )=26.716     E(CDIH)=45.633     E(NOE )=17.424     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1586.606        E(kin)=804.676       temperature=1003.547   |
 | Etotal =781.931    grad(E)=62.092     E(BOND)=259.805    E(ANGL)=347.015    |
 | E(IMPR)=97.003     E(VDW )=24.375     E(CDIH)=40.523     E(NOE )=13.209     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1571.038        E(kin)=784.183       temperature=977.989    |
 | Etotal =786.855    grad(E)=66.689     E(BOND)=267.902    E(ANGL)=346.357    |
 | E(IMPR)=88.353     E(VDW )=24.417     E(CDIH)=38.561     E(NOE )=21.264     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1624.036        E(kin)=846.297       temperature=1055.454   |
 | Etotal =777.739    grad(E)=63.822     E(BOND)=240.254    E(ANGL)=359.193    |
 | E(IMPR)=98.749     E(VDW )=23.990     E(CDIH)=46.645     E(NOE )=8.908      |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1575.527        E(kin)=782.825       temperature=976.296    |
 | Etotal =792.701    grad(E)=63.887     E(BOND)=256.924    E(ANGL)=362.505    |
 | E(IMPR)=90.444     E(VDW )=22.862     E(CDIH)=47.098     E(NOE )=12.868     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1592.663        E(kin)=810.059       temperature=1010.261   |
 | Etotal =782.605    grad(E)=63.606     E(BOND)=229.251    E(ANGL)=387.859    |
 | E(IMPR)=81.815     E(VDW )=22.030     E(CDIH)=45.461     E(NOE )=16.188     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1573.238        E(kin)=752.498       temperature=938.474    |
 | Etotal =820.740    grad(E)=68.420     E(BOND)=302.144    E(ANGL)=351.717    |
 | E(IMPR)=83.350     E(VDW )=22.262     E(CDIH)=46.194     E(NOE )=15.073     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1592.364        E(kin)=821.660       temperature=1024.728   |
 | Etotal =770.704    grad(E)=63.260     E(BOND)=224.197    E(ANGL)=373.721    |
 | E(IMPR)=80.319     E(VDW )=22.997     E(CDIH)=48.508     E(NOE )=20.961     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1582.826        E(kin)=768.778       temperature=958.777    |
 | Etotal =814.049    grad(E)=64.958     E(BOND)=303.504    E(ANGL)=329.141    |
 | E(IMPR)=81.323     E(VDW )=24.266     E(CDIH)=52.921     E(NOE )=22.893     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1585.917        E(kin)=814.165       temperature=1015.382   |
 | Etotal =771.752    grad(E)=66.047     E(BOND)=244.412    E(ANGL)=344.441    |
 | E(IMPR)=97.408     E(VDW )=23.880     E(CDIH)=46.489     E(NOE )=15.121     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1596.153        E(kin)=769.264       temperature=959.383    |
 | Etotal =826.890    grad(E)=65.258     E(BOND)=287.189    E(ANGL)=366.618    |
 | E(IMPR)=80.858     E(VDW )=23.612     E(CDIH)=42.491     E(NOE )=26.121     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1594.250        E(kin)=792.831       temperature=988.775    |
 | Etotal =801.419    grad(E)=64.640     E(BOND)=275.600    E(ANGL)=362.215    |
 | E(IMPR)=73.090     E(VDW )=21.482     E(CDIH)=43.481     E(NOE )=25.550     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1596.684        E(kin)=803.918       temperature=1002.602   |
 | Etotal =792.766    grad(E)=64.639     E(BOND)=229.944    E(ANGL)=373.144    |
 | E(IMPR)=85.759     E(VDW )=20.217     E(CDIH)=53.444     E(NOE )=30.258     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1622.451        E(kin)=812.163       temperature=1012.885   |
 | Etotal =810.288    grad(E)=64.045     E(BOND)=240.721    E(ANGL)=398.604    |
 | E(IMPR)=78.622     E(VDW )=20.039     E(CDIH)=48.423     E(NOE )=23.879     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1611.420        E(kin)=769.303       temperature=959.432    |
 | Etotal =842.117    grad(E)=67.170     E(BOND)=297.622    E(ANGL)=360.950    |
 | E(IMPR)=90.178     E(VDW )=18.212     E(CDIH)=48.054     E(NOE )=27.100     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1612.415        E(kin)=788.039       temperature=982.799    |
 | Etotal =824.376    grad(E)=65.904     E(BOND)=251.885    E(ANGL)=375.960    |
 | E(IMPR)=97.687     E(VDW )=19.087     E(CDIH)=52.180     E(NOE )=27.578     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1647.264        E(kin)=807.072       temperature=1006.535   |
 | Etotal =840.193    grad(E)=67.484     E(BOND)=290.810    E(ANGL)=368.559    |
 | E(IMPR)=74.154     E(VDW )=18.802     E(CDIH)=54.835     E(NOE )=33.033     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1640.077        E(kin)=836.016       temperature=1042.633   |
 | Etotal =804.061    grad(E)=68.118     E(BOND)=259.952    E(ANGL)=374.908    |
 | E(IMPR)=65.575     E(VDW )=18.281     E(CDIH)=56.235     E(NOE )=29.109     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1637.891        E(kin)=819.844       temperature=1022.464   |
 | Etotal =818.048    grad(E)=66.540     E(BOND)=270.465    E(ANGL)=361.439    |
 | E(IMPR)=81.709     E(VDW )=17.668     E(CDIH)=58.073     E(NOE )=28.693     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1633.481        E(kin)=820.810       temperature=1023.669   |
 | Etotal =812.670    grad(E)=63.825     E(BOND)=259.376    E(ANGL)=381.710    |
 | E(IMPR)=83.905     E(VDW )=15.835     E(CDIH)=54.122     E(NOE )=17.723     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1624.859        E(kin)=777.518       temperature=969.677    |
 | Etotal =847.341    grad(E)=69.795     E(BOND)=294.701    E(ANGL)=375.905    |
 | E(IMPR)=92.723     E(VDW )=15.133     E(CDIH)=48.746     E(NOE )=20.133     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1622.699        E(kin)=830.299       temperature=1035.503   |
 | Etotal =792.399    grad(E)=67.706     E(BOND)=247.774    E(ANGL)=358.822    |
 | E(IMPR)=79.140     E(VDW )=15.851     E(CDIH)=61.358     E(NOE )=29.455     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1624.568        E(kin)=770.893       temperature=961.415    |
 | Etotal =853.675    grad(E)=68.396     E(BOND)=291.608    E(ANGL)=381.539    |
 | E(IMPR)=66.176     E(VDW )=15.174     E(CDIH)=58.602     E(NOE )=40.576     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1680.319        E(kin)=774.115       temperature=965.434    |
 | Etotal =906.204    grad(E)=71.584     E(BOND)=300.652    E(ANGL)=385.015    |
 | E(IMPR)=99.049     E(VDW )=15.798     E(CDIH)=57.642     E(NOE )=48.048     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1620.694        E(kin)=791.806       temperature=987.497    |
 | Etotal =828.887    grad(E)=67.539     E(BOND)=284.111    E(ANGL)=375.280    |
 | E(IMPR)=80.443     E(VDW )=15.419     E(CDIH)=43.630     E(NOE )=30.004     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1646.572        E(kin)=845.610       temperature=1054.598   |
 | Etotal =800.962    grad(E)=63.549     E(BOND)=201.335    E(ANGL)=390.073    |
 | E(IMPR)=93.734     E(VDW )=14.442     E(CDIH)=55.997     E(NOE )=45.382     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1636.412        E(kin)=773.213       temperature=964.309    |
 | Etotal =863.199    grad(E)=70.323     E(BOND)=287.886    E(ANGL)=397.510    |
 | E(IMPR)=81.710     E(VDW )=13.941     E(CDIH)=47.295     E(NOE )=34.858     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1657.192        E(kin)=796.246       temperature=993.034    |
 | Etotal =860.946    grad(E)=70.801     E(BOND)=279.813    E(ANGL)=422.364    |
 | E(IMPR)=77.460     E(VDW )=13.509     E(CDIH)=43.675     E(NOE )=24.125     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1635.485        E(kin)=810.413       temperature=1010.702   |
 | Etotal =825.072    grad(E)=68.173     E(BOND)=297.737    E(ANGL)=330.965    |
 | E(IMPR)=94.745     E(VDW )=13.699     E(CDIH)=56.689     E(NOE )=31.237     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1656.181        E(kin)=834.145       temperature=1040.299   |
 | Etotal =822.036    grad(E)=67.452     E(BOND)=280.633    E(ANGL)=376.093    |
 | E(IMPR)=61.897     E(VDW )=14.653     E(CDIH)=58.706     E(NOE )=30.054     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1682.338        E(kin)=782.257       temperature=975.588    |
 | Etotal =900.081    grad(E)=69.651     E(BOND)=285.040    E(ANGL)=436.391    |
 | E(IMPR)=71.511     E(VDW )=15.120     E(CDIH)=59.151     E(NOE )=32.868     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1643.873        E(kin)=789.412       temperature=984.511    |
 | Etotal =854.462    grad(E)=66.584     E(BOND)=267.573    E(ANGL)=381.117    |
 | E(IMPR)=94.276     E(VDW )=15.195     E(CDIH)=67.715     E(NOE )=28.585     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1661.416        E(kin)=790.832       temperature=986.282    |
 | Etotal =870.584    grad(E)=71.172     E(BOND)=293.018    E(ANGL)=390.683    |
 | E(IMPR)=74.106     E(VDW )=15.776     E(CDIH)=79.110     E(NOE )=17.892     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1658.848        E(kin)=797.496       temperature=994.593    |
 | Etotal =861.352    grad(E)=68.962     E(BOND)=305.586    E(ANGL)=383.884    |
 | E(IMPR)=66.036     E(VDW )=16.174     E(CDIH)=70.001     E(NOE )=19.672     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1625.765        E(kin)=809.948       temperature=1010.122   |
 | Etotal =815.818    grad(E)=68.452     E(BOND)=279.343    E(ANGL)=355.463    |
 | E(IMPR)=76.854     E(VDW )=14.522     E(CDIH)=72.712     E(NOE )=16.923     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1659.159        E(kin)=746.569       temperature=931.079    |
 | Etotal =912.590    grad(E)=68.618     E(BOND)=294.084    E(ANGL)=423.046    |
 | E(IMPR)=85.501     E(VDW )=14.560     E(CDIH)=72.045     E(NOE )=23.355     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1673.737        E(kin)=819.618       temperature=1022.182   |
 | Etotal =854.119    grad(E)=68.617     E(BOND)=261.210    E(ANGL)=411.746    |
 | E(IMPR)=84.040     E(VDW )=14.904     E(CDIH)=64.718     E(NOE )=17.502     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1667.954        E(kin)=809.756       temperature=1009.883   |
 | Etotal =858.198    grad(E)=67.269     E(BOND)=258.905    E(ANGL)=385.870    |
 | E(IMPR)=109.889    E(VDW )=14.153     E(CDIH)=53.100     E(NOE )=36.281     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1644.856        E(kin)=813.919       temperature=1015.074   |
 | Etotal =830.938    grad(E)=66.773     E(BOND)=252.096    E(ANGL)=376.450    |
 | E(IMPR)=93.104     E(VDW )=13.293     E(CDIH)=56.653     E(NOE )=39.341     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1658.643        E(kin)=800.614       temperature=998.481    |
 | Etotal =858.029    grad(E)=71.056     E(BOND)=271.396    E(ANGL)=403.475    |
 | E(IMPR)=74.040     E(VDW )=13.576     E(CDIH)=54.484     E(NOE )=41.059     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1675.934        E(kin)=781.698       temperature=974.891    |
 | Etotal =894.236    grad(E)=72.446     E(BOND)=288.415    E(ANGL)=423.462    |
 | E(IMPR)=77.938     E(VDW )=12.766     E(CDIH)=46.010     E(NOE )=45.646     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1663.700        E(kin)=814.658       temperature=1015.997   |
 | Etotal =849.041    grad(E)=67.935     E(BOND)=291.024    E(ANGL)=385.622    |
 | E(IMPR)=64.846     E(VDW )=12.809     E(CDIH)=55.745     E(NOE )=38.996     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1637.136        E(kin)=809.200       temperature=1009.190   |
 | Etotal =827.936    grad(E)=66.885     E(BOND)=280.815    E(ANGL)=368.041    |
 | E(IMPR)=73.202     E(VDW )=12.962     E(CDIH)=50.829     E(NOE )=42.087     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1640.970        E(kin)=783.262       temperature=976.842    |
 | Etotal =857.707    grad(E)=69.429     E(BOND)=297.268    E(ANGL)=386.457    |
 | E(IMPR)=72.069     E(VDW )=12.630     E(CDIH)=58.122     E(NOE )=31.161     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1646.661        E(kin)=796.374       temperature=993.193    |
 | Etotal =850.288    grad(E)=71.680     E(BOND)=271.532    E(ANGL)=390.566    |
 | E(IMPR)=80.474     E(VDW )=15.540     E(CDIH)=65.516     E(NOE )=26.661     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1658.956        E(kin)=811.981       temperature=1012.657   |
 | Etotal =846.975    grad(E)=68.809     E(BOND)=287.004    E(ANGL)=388.307    |
 | E(IMPR)=61.679     E(VDW )=17.945     E(CDIH)=65.146     E(NOE )=26.894     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1641.065        E(kin)=783.696       temperature=977.383    |
 | Etotal =857.369    grad(E)=69.205     E(BOND)=287.896    E(ANGL)=381.595    |
 | E(IMPR)=81.616     E(VDW )=20.406     E(CDIH)=57.937     E(NOE )=27.919     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1681.131        E(kin)=803.397       temperature=1001.952   |
 | Etotal =877.734    grad(E)=72.062     E(BOND)=283.921    E(ANGL)=383.606    |
 | E(IMPR)=88.515     E(VDW )=20.706     E(CDIH)=67.872     E(NOE )=33.113     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1665.007        E(kin)=767.742       temperature=957.486    |
 | Etotal =897.265    grad(E)=70.715     E(BOND)=301.128    E(ANGL)=396.200    |
 | E(IMPR)=76.209     E(VDW )=21.542     E(CDIH)=72.338     E(NOE )=29.847     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1697.827        E(kin)=779.793       temperature=972.515    |
 | Etotal =918.033    grad(E)=73.542     E(BOND)=289.952    E(ANGL)=424.846    |
 | E(IMPR)=87.283     E(VDW )=21.541     E(CDIH)=64.189     E(NOE )=30.224     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1647.087        E(kin)=757.226       temperature=944.371    |
 | Etotal =889.861    grad(E)=71.120     E(BOND)=276.771    E(ANGL)=434.810    |
 | E(IMPR)=89.111     E(VDW )=19.383     E(CDIH)=55.889     E(NOE )=13.897     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1638.219        E(kin)=790.152       temperature=985.434    |
 | Etotal =848.067    grad(E)=72.108     E(BOND)=332.439    E(ANGL)=350.906    |
 | E(IMPR)=63.913     E(VDW )=18.440     E(CDIH)=54.855     E(NOE )=27.514     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1617.121        E(kin)=781.953       temperature=975.208    |
 | Etotal =835.169    grad(E)=70.703     E(BOND)=301.153    E(ANGL)=375.834    |
 | E(IMPR)=63.250     E(VDW )=17.065     E(CDIH)=54.449     E(NOE )=23.418     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1639.464        E(kin)=783.012       temperature=976.529    |
 | Etotal =856.452    grad(E)=74.392     E(BOND)=302.510    E(ANGL)=390.939    |
 | E(IMPR)=68.291     E(VDW )=15.828     E(CDIH)=59.951     E(NOE )=18.933     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1605.180        E(kin)=854.893       temperature=1066.175   |
 | Etotal =750.287    grad(E)=64.910     E(BOND)=239.878    E(ANGL)=367.759    |
 | E(IMPR)=56.037     E(VDW )=14.795     E(CDIH)=58.376     E(NOE )=13.443     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1625.734        E(kin)=837.794       temperature=1044.851   |
 | Etotal =787.940    grad(E)=69.287     E(BOND)=293.761    E(ANGL)=345.965    |
 | E(IMPR)=64.745     E(VDW )=14.233     E(CDIH)=54.166     E(NOE )=15.069     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1620.908        E(kin)=759.780       temperature=947.555    |
 | Etotal =861.129    grad(E)=72.717     E(BOND)=328.667    E(ANGL)=349.051    |
 | E(IMPR)=86.118     E(VDW )=14.086     E(CDIH)=66.588     E(NOE )=16.619     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1624.896        E(kin)=844.055       temperature=1052.658   |
 | Etotal =780.841    grad(E)=67.941     E(BOND)=271.749    E(ANGL)=355.103    |
 | E(IMPR)=63.958     E(VDW )=13.690     E(CDIH)=55.710     E(NOE )=20.630     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1618.930        E(kin)=807.912       temperature=1007.583   |
 | Etotal =811.018    grad(E)=70.024     E(BOND)=278.372    E(ANGL)=366.617    |
 | E(IMPR)=65.963     E(VDW )=14.753     E(CDIH)=61.950     E(NOE )=23.362     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1634.595        E(kin)=819.953       temperature=1022.600   |
 | Etotal =814.642    grad(E)=70.690     E(BOND)=269.480    E(ANGL)=374.327    |
 | E(IMPR)=77.893     E(VDW )=14.868     E(CDIH)=63.717     E(NOE )=14.358     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1633.782        E(kin)=780.610       temperature=973.534    |
 | Etotal =853.172    grad(E)=70.950     E(BOND)=295.078    E(ANGL)=381.979    |
 | E(IMPR)=81.269     E(VDW )=15.733     E(CDIH)=58.592     E(NOE )=20.521     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1644.738        E(kin)=777.133       temperature=969.197    |
 | Etotal =867.605    grad(E)=69.011     E(BOND)=323.218    E(ANGL)=363.633    |
 | E(IMPR)=84.994     E(VDW )=16.895     E(CDIH)=62.553     E(NOE )=16.313     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1619.995        E(kin)=772.290       temperature=963.158    |
 | Etotal =847.705    grad(E)=69.900     E(BOND)=322.375    E(ANGL)=362.625    |
 | E(IMPR)=66.249     E(VDW )=17.477     E(CDIH)=71.197     E(NOE )=7.782      |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1633.184        E(kin)=775.676       temperature=967.381    |
 | Etotal =857.508    grad(E)=71.956     E(BOND)=304.665    E(ANGL)=373.420    |
 | E(IMPR)=74.832     E(VDW )=17.280     E(CDIH)=68.164     E(NOE )=19.147     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1632.177        E(kin)=785.788       temperature=979.991    |
 | Etotal =846.389    grad(E)=72.870     E(BOND)=287.579    E(ANGL)=399.216    |
 | E(IMPR)=70.096     E(VDW )=18.896     E(CDIH)=56.462     E(NOE )=14.141     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1619.168        E(kin)=819.368       temperature=1021.870   |
 | Etotal =799.800    grad(E)=69.061     E(BOND)=246.911    E(ANGL)=394.049    |
 | E(IMPR)=74.131     E(VDW )=19.984     E(CDIH)=52.066     E(NOE )=12.659     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1621.091        E(kin)=798.236       temperature=995.515    |
 | Etotal =822.855    grad(E)=70.810     E(BOND)=283.089    E(ANGL)=353.184    |
 | E(IMPR)=107.085    E(VDW )=22.298     E(CDIH)=41.780     E(NOE )=15.418     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1615.115        E(kin)=771.847       temperature=962.605    |
 | Etotal =843.268    grad(E)=71.163     E(BOND)=298.381    E(ANGL)=365.851    |
 | E(IMPR)=89.827     E(VDW )=22.454     E(CDIH)=42.729     E(NOE )=24.026     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1608.621        E(kin)=808.431       temperature=1008.230   |
 | Etotal =800.191    grad(E)=66.963     E(BOND)=281.993    E(ANGL)=347.132    |
 | E(IMPR)=79.832     E(VDW )=22.162     E(CDIH)=33.537     E(NOE )=35.536     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1617.594        E(kin)=830.101       temperature=1035.256   |
 | Etotal =787.494    grad(E)=67.399     E(BOND)=274.849    E(ANGL)=340.856    |
 | E(IMPR)=84.998     E(VDW )=21.746     E(CDIH)=45.377     E(NOE )=19.667     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1637.743        E(kin)=785.870       temperature=980.094    |
 | Etotal =851.873    grad(E)=71.348     E(BOND)=300.210    E(ANGL)=371.099    |
 | E(IMPR)=107.070    E(VDW )=24.361     E(CDIH)=34.934     E(NOE )=14.199     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1627.278        E(kin)=789.226       temperature=984.280    |
 | Etotal =838.052    grad(E)=72.074     E(BOND)=291.494    E(ANGL)=365.517    |
 | E(IMPR)=85.888     E(VDW )=26.462     E(CDIH)=35.614     E(NOE )=33.077     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1638.004        E(kin)=798.029       temperature=995.257    |
 | Etotal =839.975    grad(E)=72.151     E(BOND)=295.604    E(ANGL)=361.611    |
 | E(IMPR)=98.077     E(VDW )=27.919     E(CDIH)=33.131     E(NOE )=23.634     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1621.782        E(kin)=832.214       temperature=1037.891   |
 | Etotal =789.568    grad(E)=68.872     E(BOND)=271.804    E(ANGL)=365.673    |
 | E(IMPR)=74.921     E(VDW )=27.434     E(CDIH)=25.105     E(NOE )=24.631     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1628.985        E(kin)=810.127       temperature=1010.346   |
 | Etotal =818.858    grad(E)=70.201     E(BOND)=270.966    E(ANGL)=400.972    |
 | E(IMPR)=71.372     E(VDW )=27.685     E(CDIH)=27.641     E(NOE )=20.222     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1605.170        E(kin)=808.625       temperature=1008.473   |
 | Etotal =796.545    grad(E)=68.829     E(BOND)=275.601    E(ANGL)=365.468    |
 | E(IMPR)=89.402     E(VDW )=31.156     E(CDIH)=27.012     E(NOE )=7.905      |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1626.645        E(kin)=772.767       temperature=963.753    |
 | Etotal =853.878    grad(E)=68.874     E(BOND)=300.491    E(ANGL)=374.614    |
 | E(IMPR)=97.079     E(VDW )=34.986     E(CDIH)=28.768     E(NOE )=17.939     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1631.799        E(kin)=800.026       temperature=997.748    |
 | Etotal =831.773    grad(E)=69.594     E(BOND)=283.449    E(ANGL)=353.650    |
 | E(IMPR)=106.916    E(VDW )=36.795     E(CDIH)=27.902     E(NOE )=23.060     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1663.807        E(kin)=809.359       temperature=1009.388   |
 | Etotal =854.448    grad(E)=68.175     E(BOND)=287.252    E(ANGL)=375.070    |
 | E(IMPR)=99.078     E(VDW )=38.840     E(CDIH)=39.499     E(NOE )=14.710     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1622.750        E(kin)=777.856       temperature=970.099    |
 | Etotal =844.894    grad(E)=69.281     E(BOND)=299.494    E(ANGL)=344.315    |
 | E(IMPR)=107.509    E(VDW )=38.487     E(CDIH)=37.780     E(NOE )=17.309     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1628.440        E(kin)=775.137       temperature=966.708    |
 | Etotal =853.303    grad(E)=71.424     E(BOND)=288.250    E(ANGL)=411.789    |
 | E(IMPR)=76.737     E(VDW )=34.042     E(CDIH)=29.169     E(NOE )=13.316     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1619.437        E(kin)=793.035       temperature=989.029    |
 | Etotal =826.402    grad(E)=70.408     E(BOND)=268.324    E(ANGL)=393.861    |
 | E(IMPR)=89.528     E(VDW )=32.542     E(CDIH)=33.253     E(NOE )=8.894      |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1622.526        E(kin)=752.871       temperature=938.939    |
 | Etotal =869.654    grad(E)=70.572     E(BOND)=289.100    E(ANGL)=411.466    |
 | E(IMPR)=85.484     E(VDW )=31.640     E(CDIH)=31.016     E(NOE )=20.949     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1614.924        E(kin)=799.984       temperature=997.696    |
 | Etotal =814.940    grad(E)=70.418     E(BOND)=320.562    E(ANGL)=348.230    |
 | E(IMPR)=74.566     E(VDW )=30.791     E(CDIH)=29.216     E(NOE )=11.574     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1600.907        E(kin)=790.111       temperature=985.382    |
 | Etotal =810.796    grad(E)=69.662     E(BOND)=277.840    E(ANGL)=369.254    |
 | E(IMPR)=81.604     E(VDW )=27.877     E(CDIH)=30.110     E(NOE )=24.110     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1597.684        E(kin)=824.522       temperature=1028.298   |
 | Etotal =773.162    grad(E)=68.659     E(BOND)=298.566    E(ANGL)=324.650    |
 | E(IMPR)=77.958     E(VDW )=27.918     E(CDIH)=25.791     E(NOE )=18.278     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1599.592        E(kin)=830.040       temperature=1035.181   |
 | Etotal =769.552    grad(E)=66.413     E(BOND)=263.634    E(ANGL)=346.975    |
 | E(IMPR)=65.279     E(VDW )=28.691     E(CDIH)=40.806     E(NOE )=24.166     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1616.437        E(kin)=804.884       temperature=1003.807   |
 | Etotal =811.553    grad(E)=68.912     E(BOND)=283.996    E(ANGL)=351.211    |
 | E(IMPR)=84.460     E(VDW )=30.312     E(CDIH)=35.918     E(NOE )=25.656     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1624.217        E(kin)=759.473       temperature=947.173    |
 | Etotal =864.744    grad(E)=69.879     E(BOND)=292.218    E(ANGL)=416.666    |
 | E(IMPR)=64.545     E(VDW )=33.679     E(CDIH)=35.320     E(NOE )=22.316     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1625.345        E(kin)=816.425       temperature=1018.200   |
 | Etotal =808.920    grad(E)=67.709     E(BOND)=286.518    E(ANGL)=346.264    |
 | E(IMPR)=80.144     E(VDW )=34.173     E(CDIH)=29.968     E(NOE )=31.852     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1651.667        E(kin)=873.021       temperature=1088.783   |
 | Etotal =778.646    grad(E)=66.321     E(BOND)=265.707    E(ANGL)=336.913    |
 | E(IMPR)=87.722     E(VDW )=30.225     E(CDIH)=40.358     E(NOE )=17.721     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1641.620        E(kin)=867.663       temperature=1082.101   |
 | Etotal =773.957    grad(E)=70.109     E(BOND)=272.792    E(ANGL)=349.094    |
 | E(IMPR)=71.113     E(VDW )=29.346     E(CDIH)=29.591     E(NOE )=22.022     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1632.259        E(kin)=794.759       temperature=991.179    |
 | Etotal =837.500    grad(E)=71.688     E(BOND)=299.714    E(ANGL)=377.582    |
 | E(IMPR)=77.539     E(VDW )=26.252     E(CDIH)=32.555     E(NOE )=23.858     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1605.519        E(kin)=750.731       temperature=936.270    |
 | Etotal =854.788    grad(E)=68.216     E(BOND)=304.932    E(ANGL)=380.114    |
 | E(IMPR)=87.497     E(VDW )=23.912     E(CDIH)=37.609     E(NOE )=20.723     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1627.570        E(kin)=784.650       temperature=978.572    |
 | Etotal =842.920    grad(E)=70.526     E(BOND)=264.195    E(ANGL)=392.937    |
 | E(IMPR)=106.081    E(VDW )=22.222     E(CDIH)=32.810     E(NOE )=24.676     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1620.911        E(kin)=801.933       temperature=1000.127   |
 | Etotal =818.978    grad(E)=71.332     E(BOND)=300.470    E(ANGL)=361.301    |
 | E(IMPR)=76.212     E(VDW )=22.425     E(CDIH)=36.503     E(NOE )=22.068     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1596.287        E(kin)=765.376       temperature=954.534    |
 | Etotal =830.912    grad(E)=70.442     E(BOND)=309.386    E(ANGL)=373.728    |
 | E(IMPR)=73.246     E(VDW )=21.283     E(CDIH)=36.798     E(NOE )=16.471     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1608.763        E(kin)=817.125       temperature=1019.073   |
 | Etotal =791.639    grad(E)=70.255     E(BOND)=265.258    E(ANGL)=376.653    |
 | E(IMPR)=70.492     E(VDW )=20.594     E(CDIH)=36.390     E(NOE )=22.252     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1612.681        E(kin)=790.460       temperature=985.818    |
 | Etotal =822.221    grad(E)=67.987     E(BOND)=284.202    E(ANGL)=364.381    |
 | E(IMPR)=93.232     E(VDW )=20.298     E(CDIH)=36.050     E(NOE )=24.059     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1629.449        E(kin)=851.362       temperature=1061.772   |
 | Etotal =778.086    grad(E)=68.138     E(BOND)=279.470    E(ANGL)=364.366    |
 | E(IMPR)=62.966     E(VDW )=21.025     E(CDIH)=28.495     E(NOE )=21.765     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1614.911        E(kin)=820.471       temperature=1023.246   |
 | Etotal =794.440    grad(E)=69.995     E(BOND)=282.488    E(ANGL)=374.081    |
 | E(IMPR)=72.811     E(VDW )=20.804     E(CDIH)=30.617     E(NOE )=13.640     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1614.882        E(kin)=799.981       temperature=997.693    |
 | Etotal =814.900    grad(E)=65.815     E(BOND)=255.301    E(ANGL)=381.792    |
 | E(IMPR)=104.529    E(VDW )=21.155     E(CDIH)=33.364     E(NOE )=18.760     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1610.020        E(kin)=779.062       temperature=971.603    |
 | Etotal =830.958    grad(E)=70.225     E(BOND)=297.020    E(ANGL)=390.243    |
 | E(IMPR)=70.704     E(VDW )=22.121     E(CDIH)=38.590     E(NOE )=12.279     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1611.032        E(kin)=775.333       temperature=966.952    |
 | Etotal =835.699    grad(E)=67.104     E(BOND)=261.923    E(ANGL)=423.741    |
 | E(IMPR)=65.249     E(VDW )=22.484     E(CDIH)=39.406     E(NOE )=22.896     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1624.179        E(kin)=794.157       temperature=990.428    |
 | Etotal =830.022    grad(E)=66.667     E(BOND)=252.084    E(ANGL)=410.968    |
 | E(IMPR)=69.345     E(VDW )=24.472     E(CDIH)=46.152     E(NOE )=27.001     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1642.275        E(kin)=784.219       temperature=978.034    |
 | Etotal =858.056    grad(E)=72.971     E(BOND)=305.164    E(ANGL)=389.044    |
 | E(IMPR)=74.151     E(VDW )=24.554     E(CDIH)=45.511     E(NOE )=19.632     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1613.395        E(kin)=830.235       temperature=1035.423   |
 | Etotal =783.160    grad(E)=65.074     E(BOND)=288.621    E(ANGL)=349.681    |
 | E(IMPR)=66.338     E(VDW )=24.213     E(CDIH)=36.282     E(NOE )=18.026     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1637.633        E(kin)=832.784       temperature=1038.602   |
 | Etotal =804.850    grad(E)=67.284     E(BOND)=277.150    E(ANGL)=376.341    |
 | E(IMPR)=78.580     E(VDW )=23.190     E(CDIH)=34.993     E(NOE )=14.596     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1604.702        E(kin)=790.099       temperature=985.368    |
 | Etotal =814.603    grad(E)=69.157     E(BOND)=307.242    E(ANGL)=351.577    |
 | E(IMPR)=80.557     E(VDW )=23.948     E(CDIH)=28.733     E(NOE )=22.547     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1622.664        E(kin)=833.715       temperature=1039.763   |
 | Etotal =788.950    grad(E)=65.638     E(BOND)=269.694    E(ANGL)=343.579    |
 | E(IMPR)=86.280     E(VDW )=25.692     E(CDIH)=38.114     E(NOE )=25.590     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1650.800        E(kin)=782.755       temperature=976.208    |
 | Etotal =868.045    grad(E)=69.138     E(BOND)=276.581    E(ANGL)=422.924    |
 | E(IMPR)=77.912     E(VDW )=27.543     E(CDIH)=49.552     E(NOE )=13.534     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1621.505        E(kin)=790.105       temperature=985.376    |
 | Etotal =831.399    grad(E)=66.010     E(BOND)=261.828    E(ANGL)=396.091    |
 | E(IMPR)=82.363     E(VDW )=31.617     E(CDIH)=35.068     E(NOE )=24.432     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1618.208        E(kin)=795.165       temperature=991.686    |
 | Etotal =823.043    grad(E)=66.471     E(BOND)=254.798    E(ANGL)=418.766    |
 | E(IMPR)=64.370     E(VDW )=32.187     E(CDIH)=37.949     E(NOE )=14.973     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1615.654        E(kin)=815.990       temperature=1017.658   |
 | Etotal =799.664    grad(E)=65.338     E(BOND)=254.649    E(ANGL)=390.351    |
 | E(IMPR)=69.670     E(VDW )=29.734     E(CDIH)=42.507     E(NOE )=12.753     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1646.350        E(kin)=744.885       temperature=928.980    |
 | Etotal =901.465    grad(E)=72.276     E(BOND)=320.142    E(ANGL)=399.252    |
 | E(IMPR)=90.818     E(VDW )=27.199     E(CDIH)=45.508     E(NOE )=18.545     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1632.320        E(kin)=784.148       temperature=977.946    |
 | Etotal =848.172    grad(E)=67.984     E(BOND)=277.987    E(ANGL)=389.804    |
 | E(IMPR)=88.576     E(VDW )=29.000     E(CDIH)=53.540     E(NOE )=9.265      |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1638.468        E(kin)=803.909       temperature=1002.591   |
 | Etotal =834.559    grad(E)=69.496     E(BOND)=295.271    E(ANGL)=353.719    |
 | E(IMPR)=79.122     E(VDW )=28.822     E(CDIH)=62.074     E(NOE )=15.550     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1623.985        E(kin)=768.455       temperature=958.375    |
 | Etotal =855.529    grad(E)=70.595     E(BOND)=285.570    E(ANGL)=421.909    |
 | E(IMPR)=59.585     E(VDW )=30.587     E(CDIH)=45.040     E(NOE )=12.838     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1618.391        E(kin)=838.203       temperature=1045.360   |
 | Etotal =780.189    grad(E)=64.354     E(BOND)=280.214    E(ANGL)=354.859    |
 | E(IMPR)=57.259     E(VDW )=28.049     E(CDIH)=46.993     E(NOE )=12.815     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1612.622        E(kin)=798.763       temperature=996.173    |
 | Etotal =813.859    grad(E)=67.232     E(BOND)=294.613    E(ANGL)=342.130    |
 | E(IMPR)=88.434     E(VDW )=23.528     E(CDIH)=39.036     E(NOE )=26.118     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1609.683        E(kin)=809.402       temperature=1009.442   |
 | Etotal =800.280    grad(E)=65.305     E(BOND)=246.541    E(ANGL)=393.450    |
 | E(IMPR)=86.136     E(VDW )=19.310     E(CDIH)=43.672     E(NOE )=11.171     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1619.923        E(kin)=809.303       temperature=1009.318   |
 | Etotal =810.619    grad(E)=65.456     E(BOND)=298.142    E(ANGL)=333.404    |
 | E(IMPR)=85.045     E(VDW )=16.897     E(CDIH)=41.215     E(NOE )=35.917     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1581.019        E(kin)=824.636       temperature=1028.440   |
 | Etotal =756.384    grad(E)=65.273     E(BOND)=267.636    E(ANGL)=342.905    |
 | E(IMPR)=86.584     E(VDW )=16.082     E(CDIH)=30.783     E(NOE )=12.394     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1581.414        E(kin)=802.588       temperature=1000.944   |
 | Etotal =778.826    grad(E)=65.536     E(BOND)=272.151    E(ANGL)=361.468    |
 | E(IMPR)=82.648     E(VDW )=14.568     E(CDIH)=33.744     E(NOE )=14.248     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2786.939        E(kin)=857.982       temperature=1070.028   |
 | Etotal =1928.957   grad(E)=149.611    E(BOND)=245.128    E(ANGL)=853.054    |
 | E(IMPR)=759.805    E(VDW )=15.398     E(CDIH)=36.755     E(NOE )=18.816     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1805.384        E(kin)=841.578       temperature=1049.569   |
 | Etotal =963.807    grad(E)=105.132    E(BOND)=277.443    E(ANGL)=434.641    |
 | E(IMPR)=170.133    E(VDW )=15.093     E(CDIH)=47.624     E(NOE )=18.872     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1756.228        E(kin)=821.098       temperature=1024.028   |
 | Etotal =935.130    grad(E)=98.329     E(BOND)=274.635    E(ANGL)=420.378    |
 | E(IMPR)=151.273    E(VDW )=16.408     E(CDIH)=51.236     E(NOE )=21.201     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1741.715        E(kin)=800.566       temperature=998.421    |
 | Etotal =941.149    grad(E)=100.753    E(BOND)=287.518    E(ANGL)=427.684    |
 | E(IMPR)=137.262    E(VDW )=15.133     E(CDIH)=43.868     E(NOE )=29.684     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1751.610        E(kin)=789.667       temperature=984.829    |
 | Etotal =961.943    grad(E)=104.883    E(BOND)=282.333    E(ANGL)=430.807    |
 | E(IMPR)=157.280    E(VDW )=14.805     E(CDIH)=50.389     E(NOE )=26.328     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1742.540        E(kin)=773.128       temperature=964.203    |
 | Etotal =969.411    grad(E)=104.060    E(BOND)=257.367    E(ANGL)=479.762    |
 | E(IMPR)=156.003    E(VDW )=15.600     E(CDIH)=46.759     E(NOE )=13.920     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1735.615        E(kin)=804.530       temperature=1003.365   |
 | Etotal =931.084    grad(E)=106.375    E(BOND)=269.138    E(ANGL)=403.310    |
 | E(IMPR)=169.111    E(VDW )=16.547     E(CDIH)=57.101     E(NOE )=15.877     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1741.178        E(kin)=818.301       temperature=1020.540   |
 | Etotal =922.877    grad(E)=100.300    E(BOND)=265.555    E(ANGL)=420.518    |
 | E(IMPR)=146.731    E(VDW )=16.928     E(CDIH)=54.401     E(NOE )=18.744     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1715.930        E(kin)=837.887       temperature=1044.966   |
 | Etotal =878.043    grad(E)=97.474     E(BOND)=259.072    E(ANGL)=410.934    |
 | E(IMPR)=127.895    E(VDW )=17.046     E(CDIH)=46.151     E(NOE )=16.945     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1708.187        E(kin)=806.390       temperature=1005.685   |
 | Etotal =901.797    grad(E)=101.807    E(BOND)=256.760    E(ANGL)=424.454    |
 | E(IMPR)=155.647    E(VDW )=15.050     E(CDIH)=31.643     E(NOE )=18.244     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1688.760        E(kin)=807.026       temperature=1006.478   |
 | Etotal =881.733    grad(E)=99.498     E(BOND)=280.384    E(ANGL)=402.571    |
 | E(IMPR)=134.322    E(VDW )=14.522     E(CDIH)=30.318     E(NOE )=19.616     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1708.891        E(kin)=786.426       temperature=980.787    |
 | Etotal =922.466    grad(E)=103.238    E(BOND)=277.990    E(ANGL)=439.026    |
 | E(IMPR)=131.498    E(VDW )=14.292     E(CDIH)=28.915     E(NOE )=30.744     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1706.769        E(kin)=808.833       temperature=1008.731   |
 | Etotal =897.936    grad(E)=101.339    E(BOND)=277.361    E(ANGL)=390.907    |
 | E(IMPR)=154.685    E(VDW )=13.816     E(CDIH)=38.399     E(NOE )=22.766     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1700.395        E(kin)=768.629       temperature=958.592    |
 | Etotal =931.766    grad(E)=98.225     E(BOND)=301.359    E(ANGL)=430.632    |
 | E(IMPR)=121.900    E(VDW )=14.530     E(CDIH)=45.090     E(NOE )=18.254     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1704.212        E(kin)=813.559       temperature=1014.626   |
 | Etotal =890.653    grad(E)=97.258     E(BOND)=288.722    E(ANGL)=365.996    |
 | E(IMPR)=143.460    E(VDW )=13.311     E(CDIH)=60.273     E(NOE )=18.891     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1717.393        E(kin)=824.453       temperature=1028.213   |
 | Etotal =892.940    grad(E)=96.498     E(BOND)=319.832    E(ANGL)=376.183    |
 | E(IMPR)=111.235    E(VDW )=12.758     E(CDIH)=59.574     E(NOE )=13.358     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1695.824        E(kin)=835.061       temperature=1041.441   |
 | Etotal =860.763    grad(E)=92.716     E(BOND)=261.541    E(ANGL)=388.689    |
 | E(IMPR)=129.779    E(VDW )=12.438     E(CDIH)=49.554     E(NOE )=18.762     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1674.747        E(kin)=818.206       temperature=1020.422   |
 | Etotal =856.540    grad(E)=93.215     E(BOND)=275.151    E(ANGL)=391.405    |
 | E(IMPR)=116.480    E(VDW )=13.808     E(CDIH)=43.582     E(NOE )=16.115     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1706.856        E(kin)=799.487       temperature=997.075    |
 | Etotal =907.370    grad(E)=95.308     E(BOND)=261.116    E(ANGL)=436.560    |
 | E(IMPR)=125.676    E(VDW )=16.444     E(CDIH)=46.645     E(NOE )=20.929     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1705.913        E(kin)=762.021       temperature=950.350    |
 | Etotal =943.893    grad(E)=101.555    E(BOND)=329.177    E(ANGL)=398.332    |
 | E(IMPR)=144.878    E(VDW )=16.510     E(CDIH)=33.837     E(NOE )=21.159     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1700.681        E(kin)=809.154       temperature=1009.132   |
 | Etotal =891.527    grad(E)=97.904     E(BOND)=269.090    E(ANGL)=445.390    |
 | E(IMPR)=108.807    E(VDW )=15.674     E(CDIH)=31.610     E(NOE )=20.956     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1665.269        E(kin)=834.052       temperature=1040.184   |
 | Etotal =831.217    grad(E)=91.808     E(BOND)=266.364    E(ANGL)=393.533    |
 | E(IMPR)=108.985    E(VDW )=15.381     E(CDIH)=34.922     E(NOE )=12.031     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1699.850        E(kin)=787.325       temperature=981.909    |
 | Etotal =912.525    grad(E)=98.581     E(BOND)=299.947    E(ANGL)=401.985    |
 | E(IMPR)=121.230    E(VDW )=15.933     E(CDIH)=49.447     E(NOE )=23.983     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1700.638        E(kin)=766.028       temperature=955.347    |
 | Etotal =934.611    grad(E)=98.550     E(BOND)=308.765    E(ANGL)=430.806    |
 | E(IMPR)=125.033    E(VDW )=15.597     E(CDIH)=45.626     E(NOE )=8.782      |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1679.586        E(kin)=796.030       temperature=992.765    |
 | Etotal =883.555    grad(E)=93.199     E(BOND)=302.315    E(ANGL)=391.923    |
 | E(IMPR)=119.820    E(VDW )=14.352     E(CDIH)=34.776     E(NOE )=20.369     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1719.546        E(kin)=813.269       temperature=1014.264   |
 | Etotal =906.277    grad(E)=97.420     E(BOND)=295.856    E(ANGL)=424.047    |
 | E(IMPR)=109.319    E(VDW )=14.689     E(CDIH)=32.423     E(NOE )=29.943     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1708.205        E(kin)=806.045       temperature=1005.254   |
 | Etotal =902.161    grad(E)=96.120     E(BOND)=295.778    E(ANGL)=400.046    |
 | E(IMPR)=120.500    E(VDW )=15.111     E(CDIH)=32.451     E(NOE )=38.275     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1702.537        E(kin)=833.337       temperature=1039.292   |
 | Etotal =869.200    grad(E)=95.438     E(BOND)=303.109    E(ANGL)=383.601    |
 | E(IMPR)=115.265    E(VDW )=16.183     E(CDIH)=34.972     E(NOE )=16.070     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1683.585        E(kin)=819.706       temperature=1022.293   |
 | Etotal =863.878    grad(E)=94.558     E(BOND)=286.662    E(ANGL)=393.096    |
 | E(IMPR)=107.309    E(VDW )=16.823     E(CDIH)=31.858     E(NOE )=28.131     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1685.911        E(kin)=782.914       temperature=976.407    |
 | Etotal =902.996    grad(E)=97.384     E(BOND)=295.649    E(ANGL)=414.245    |
 | E(IMPR)=127.916    E(VDW )=15.576     E(CDIH)=29.705     E(NOE )=19.904     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1674.184        E(kin)=797.455       temperature=994.542    |
 | Etotal =876.730    grad(E)=94.997     E(BOND)=323.380    E(ANGL)=381.110    |
 | E(IMPR)=109.486    E(VDW )=16.062     E(CDIH)=28.123     E(NOE )=18.569     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1676.132        E(kin)=800.761       temperature=998.665    |
 | Etotal =875.371    grad(E)=97.409     E(BOND)=309.421    E(ANGL)=382.545    |
 | E(IMPR)=121.544    E(VDW )=17.793     E(CDIH)=28.597     E(NOE )=15.472     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1677.616        E(kin)=820.087       temperature=1022.767   |
 | Etotal =857.529    grad(E)=97.005     E(BOND)=268.855    E(ANGL)=405.717    |
 | E(IMPR)=108.809    E(VDW )=18.449     E(CDIH)=36.494     E(NOE )=19.205     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1698.106        E(kin)=802.814       temperature=1001.226   |
 | Etotal =895.292    grad(E)=95.251     E(BOND)=297.841    E(ANGL)=418.800    |
 | E(IMPR)=103.066    E(VDW )=19.703     E(CDIH)=29.419     E(NOE )=26.463     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1714.410        E(kin)=818.492       temperature=1020.778   |
 | Etotal =895.918    grad(E)=92.426     E(BOND)=304.744    E(ANGL)=399.245    |
 | E(IMPR)=104.968    E(VDW )=17.592     E(CDIH)=24.794     E(NOE )=44.574     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1697.908        E(kin)=833.867       temperature=1039.952   |
 | Etotal =864.041    grad(E)=99.155     E(BOND)=303.064    E(ANGL)=404.970    |
 | E(IMPR)=100.822    E(VDW )=16.830     E(CDIH)=25.101     E(NOE )=13.254     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1678.433        E(kin)=803.339       temperature=1001.880   |
 | Etotal =875.093    grad(E)=94.653     E(BOND)=300.215    E(ANGL)=399.414    |
 | E(IMPR)=108.522    E(VDW )=17.779     E(CDIH)=26.305     E(NOE )=22.859     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1684.624        E(kin)=767.745       temperature=957.489    |
 | Etotal =916.879    grad(E)=98.787     E(BOND)=333.258    E(ANGL)=405.892    |
 | E(IMPR)=93.951     E(VDW )=20.345     E(CDIH)=39.394     E(NOE )=24.039     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1717.766        E(kin)=815.434       temperature=1016.964   |
 | Etotal =902.332    grad(E)=98.753     E(BOND)=316.472    E(ANGL)=407.572    |
 | E(IMPR)=84.000     E(VDW )=23.095     E(CDIH)=39.930     E(NOE )=31.264     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1724.132        E(kin)=790.727       temperature=986.151    |
 | Etotal =933.405    grad(E)=98.307     E(BOND)=299.005    E(ANGL)=448.936    |
 | E(IMPR)=105.091    E(VDW )=23.477     E(CDIH)=31.348     E(NOE )=25.549     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1720.652        E(kin)=823.927       temperature=1027.556   |
 | Etotal =896.725    grad(E)=96.110     E(BOND)=283.933    E(ANGL)=431.967    |
 | E(IMPR)=109.648    E(VDW )=22.740     E(CDIH)=32.792     E(NOE )=15.647     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1687.070        E(kin)=829.377       temperature=1034.353   |
 | Etotal =857.693    grad(E)=92.184     E(BOND)=286.170    E(ANGL)=372.827    |
 | E(IMPR)=117.871    E(VDW )=20.979     E(CDIH)=34.047     E(NOE )=25.799     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1693.778        E(kin)=781.811       temperature=975.032    |
 | Etotal =911.967    grad(E)=95.937     E(BOND)=320.177    E(ANGL)=409.251    |
 | E(IMPR)=109.794    E(VDW )=21.432     E(CDIH)=26.268     E(NOE )=25.046     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1688.155        E(kin)=776.985       temperature=969.013    |
 | Etotal =911.170    grad(E)=95.500     E(BOND)=325.956    E(ANGL)=385.305    |
 | E(IMPR)=127.791    E(VDW )=20.515     E(CDIH)=30.733     E(NOE )=20.870     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1682.925        E(kin)=767.903       temperature=957.686    |
 | Etotal =915.023    grad(E)=93.414     E(BOND)=326.739    E(ANGL)=404.043    |
 | E(IMPR)=113.490    E(VDW )=18.033     E(CDIH)=32.908     E(NOE )=19.811     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1694.725        E(kin)=757.298       temperature=944.460    |
 | Etotal =937.426    grad(E)=97.741     E(BOND)=328.722    E(ANGL)=427.648    |
 | E(IMPR)=95.121     E(VDW )=18.043     E(CDIH)=35.904     E(NOE )=31.989     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1675.472        E(kin)=804.591       temperature=1003.441   |
 | Etotal =870.881    grad(E)=91.906     E(BOND)=266.549    E(ANGL)=414.283    |
 | E(IMPR)=121.030    E(VDW )=17.559     E(CDIH)=30.998     E(NOE )=20.462     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1682.070        E(kin)=808.893       temperature=1008.806   |
 | Etotal =873.177    grad(E)=92.472     E(BOND)=295.880    E(ANGL)=379.266    |
 | E(IMPR)=125.372    E(VDW )=17.823     E(CDIH)=34.219     E(NOE )=20.617     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1697.309        E(kin)=809.946       temperature=1010.120   |
 | Etotal =887.363    grad(E)=94.374     E(BOND)=328.012    E(ANGL)=365.070    |
 | E(IMPR)=120.128    E(VDW )=16.029     E(CDIH)=28.174     E(NOE )=29.949     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1707.853        E(kin)=779.950       temperature=972.711    |
 | Etotal =927.902    grad(E)=99.234     E(BOND)=279.592    E(ANGL)=465.343    |
 | E(IMPR)=112.112    E(VDW )=15.030     E(CDIH)=26.181     E(NOE )=29.645     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1684.049        E(kin)=797.366       temperature=994.430    |
 | Etotal =886.684    grad(E)=93.078     E(BOND)=261.056    E(ANGL)=449.273    |
 | E(IMPR)=105.545    E(VDW )=14.627     E(CDIH)=35.923     E(NOE )=20.260     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1701.872        E(kin)=834.094       temperature=1040.236   |
 | Etotal =867.778    grad(E)=92.809     E(BOND)=265.651    E(ANGL)=426.648    |
 | E(IMPR)=102.435    E(VDW )=13.374     E(CDIH)=34.876     E(NOE )=24.794     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1694.373        E(kin)=822.131       temperature=1025.316   |
 | Etotal =872.242    grad(E)=93.681     E(BOND)=317.087    E(ANGL)=388.726    |
 | E(IMPR)=102.776    E(VDW )=14.540     E(CDIH)=32.058     E(NOE )=17.055     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1683.485        E(kin)=808.064       temperature=1007.773   |
 | Etotal =875.421    grad(E)=94.799     E(BOND)=281.976    E(ANGL)=399.366    |
 | E(IMPR)=128.966    E(VDW )=14.987     E(CDIH)=32.342     E(NOE )=17.784     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1674.293        E(kin)=790.810       temperature=986.254    |
 | Etotal =883.483    grad(E)=93.807     E(BOND)=319.900    E(ANGL)=401.908    |
 | E(IMPR)=94.885     E(VDW )=15.147     E(CDIH)=25.635     E(NOE )=26.008     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1686.749        E(kin)=787.787       temperature=982.485    |
 | Etotal =898.962    grad(E)=95.577     E(BOND)=306.964    E(ANGL)=410.186    |
 | E(IMPR)=120.221    E(VDW )=15.070     E(CDIH)=25.157     E(NOE )=21.363     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1682.966        E(kin)=824.580       temperature=1028.370   |
 | Etotal =858.386    grad(E)=94.353     E(BOND)=297.199    E(ANGL)=393.998    |
 | E(IMPR)=98.028     E(VDW )=16.272     E(CDIH)=27.922     E(NOE )=24.968     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1674.059        E(kin)=766.383       temperature=955.791    |
 | Etotal =907.676    grad(E)=96.917     E(BOND)=327.375    E(ANGL)=396.819    |
 | E(IMPR)=119.571    E(VDW )=16.478     E(CDIH)=31.279     E(NOE )=16.154     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1681.723        E(kin)=797.929       temperature=995.133    |
 | Etotal =883.795    grad(E)=93.021     E(BOND)=327.274    E(ANGL)=382.751    |
 | E(IMPR)=107.615    E(VDW )=15.445     E(CDIH)=33.708     E(NOE )=17.002     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1680.523        E(kin)=800.429       temperature=998.251    |
 | Etotal =880.094    grad(E)=94.801     E(BOND)=269.246    E(ANGL)=414.644    |
 | E(IMPR)=122.026    E(VDW )=16.240     E(CDIH)=40.169     E(NOE )=17.769     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1699.057        E(kin)=854.612       temperature=1065.825   |
 | Etotal =844.445    grad(E)=91.972     E(BOND)=253.487    E(ANGL)=410.309    |
 | E(IMPR)=111.136    E(VDW )=15.392     E(CDIH)=35.623     E(NOE )=18.498     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1684.882        E(kin)=786.123       temperature=980.409    |
 | Etotal =898.759    grad(E)=95.478     E(BOND)=314.253    E(ANGL)=407.283    |
 | E(IMPR)=104.983    E(VDW )=14.417     E(CDIH)=34.244     E(NOE )=23.579     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1685.743        E(kin)=840.025       temperature=1047.632   |
 | Etotal =845.719    grad(E)=91.869     E(BOND)=233.818    E(ANGL)=421.671    |
 | E(IMPR)=115.527    E(VDW )=14.748     E(CDIH)=34.101     E(NOE )=25.854     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1708.154        E(kin)=783.291       temperature=976.878    |
 | Etotal =924.862    grad(E)=93.440     E(BOND)=297.988    E(ANGL)=415.931    |
 | E(IMPR)=120.308    E(VDW )=15.615     E(CDIH)=35.649     E(NOE )=39.373     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1697.688        E(kin)=781.918       temperature=975.165    |
 | Etotal =915.770    grad(E)=96.284     E(BOND)=271.457    E(ANGL)=469.217    |
 | E(IMPR)=114.880    E(VDW )=16.274     E(CDIH)=33.713     E(NOE )=10.228     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1743.406        E(kin)=786.158       temperature=980.453    |
 | Etotal =957.248    grad(E)=99.044     E(BOND)=273.097    E(ANGL)=471.860    |
 | E(IMPR)=128.239    E(VDW )=15.341     E(CDIH)=24.794     E(NOE )=43.917     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1704.998        E(kin)=854.020       temperature=1065.086   |
 | Etotal =850.978    grad(E)=93.151     E(BOND)=249.973    E(ANGL)=415.032    |
 | E(IMPR)=105.266    E(VDW )=15.348     E(CDIH)=32.294     E(NOE )=33.065     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1704.686        E(kin)=801.875       temperature=1000.054   |
 | Etotal =902.811    grad(E)=91.166     E(BOND)=331.179    E(ANGL)=387.475    |
 | E(IMPR)=104.956    E(VDW )=16.115     E(CDIH)=40.588     E(NOE )=22.498     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1689.315        E(kin)=789.825       temperature=985.026    |
 | Etotal =899.490    grad(E)=97.073     E(BOND)=286.570    E(ANGL)=453.753    |
 | E(IMPR)=92.382     E(VDW )=14.063     E(CDIH)=29.089     E(NOE )=23.633     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1691.803        E(kin)=797.622       temperature=994.750    |
 | Etotal =894.181    grad(E)=95.583     E(BOND)=306.695    E(ANGL)=425.776    |
 | E(IMPR)=91.963     E(VDW )=14.139     E(CDIH)=31.779     E(NOE )=23.828     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1693.247        E(kin)=762.994       temperature=951.564    |
 | Etotal =930.253    grad(E)=94.060     E(BOND)=331.667    E(ANGL)=429.265    |
 | E(IMPR)=95.659     E(VDW )=14.960     E(CDIH)=36.352     E(NOE )=22.350     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1708.802        E(kin)=773.131       temperature=964.206    |
 | Etotal =935.671    grad(E)=99.423     E(BOND)=296.171    E(ANGL)=442.685    |
 | E(IMPR)=119.381    E(VDW )=16.203     E(CDIH)=37.032     E(NOE )=24.199     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1730.896        E(kin)=836.298       temperature=1042.985   |
 | Etotal =894.598    grad(E)=96.115     E(BOND)=297.923    E(ANGL)=415.348    |
 | E(IMPR)=105.834    E(VDW )=16.555     E(CDIH)=40.151     E(NOE )=18.788     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1691.164        E(kin)=811.687       temperature=1012.291   |
 | Etotal =879.477    grad(E)=93.707     E(BOND)=304.129    E(ANGL)=387.964    |
 | E(IMPR)=125.577    E(VDW )=15.794     E(CDIH)=30.159     E(NOE )=15.853     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1669.175        E(kin)=849.425       temperature=1059.356   |
 | Etotal =819.750    grad(E)=91.530     E(BOND)=271.130    E(ANGL)=371.024    |
 | E(IMPR)=100.385    E(VDW )=15.040     E(CDIH)=36.099     E(NOE )=26.070     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1688.314        E(kin)=830.287       temperature=1035.488   |
 | Etotal =858.027    grad(E)=92.502     E(BOND)=250.448    E(ANGL)=404.233    |
 | E(IMPR)=135.015    E(VDW )=14.928     E(CDIH)=36.613     E(NOE )=16.790     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1708.118        E(kin)=789.540       temperature=984.670    |
 | Etotal =918.578    grad(E)=98.635     E(BOND)=287.035    E(ANGL)=438.443    |
 | E(IMPR)=117.340    E(VDW )=15.600     E(CDIH)=36.471     E(NOE )=23.690     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1707.260        E(kin)=817.195       temperature=1019.160   |
 | Etotal =890.066    grad(E)=94.367     E(BOND)=299.034    E(ANGL)=392.358    |
 | E(IMPR)=128.261    E(VDW )=17.099     E(CDIH)=33.260     E(NOE )=20.053     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1710.657        E(kin)=820.471       temperature=1023.246   |
 | Etotal =890.186    grad(E)=92.635     E(BOND)=290.750    E(ANGL)=424.123    |
 | E(IMPR)=97.962     E(VDW )=16.451     E(CDIH)=34.860     E(NOE )=26.040     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1706.252        E(kin)=797.471       temperature=994.562    |
 | Etotal =908.781    grad(E)=95.344     E(BOND)=295.821    E(ANGL)=402.621    |
 | E(IMPR)=132.950    E(VDW )=15.162     E(CDIH)=33.952     E(NOE )=28.277     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1723.906        E(kin)=814.878       temperature=1016.270   |
 | Etotal =909.028    grad(E)=93.492     E(BOND)=287.313    E(ANGL)=440.243    |
 | E(IMPR)=111.654    E(VDW )=15.452     E(CDIH)=26.340     E(NOE )=28.027     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1688.635        E(kin)=781.969       temperature=975.229    |
 | Etotal =906.665    grad(E)=92.045     E(BOND)=284.161    E(ANGL)=436.598    |
 | E(IMPR)=105.331    E(VDW )=15.646     E(CDIH)=38.544     E(NOE )=26.386     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1699.383        E(kin)=839.289       temperature=1046.715   |
 | Etotal =860.094    grad(E)=92.742     E(BOND)=277.617    E(ANGL)=386.568    |
 | E(IMPR)=109.280    E(VDW )=18.098     E(CDIH)=48.999     E(NOE )=19.532     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1706.277        E(kin)=819.141       temperature=1021.588   |
 | Etotal =887.136    grad(E)=94.456     E(BOND)=327.513    E(ANGL)=369.716    |
 | E(IMPR)=108.054    E(VDW )=16.906     E(CDIH)=50.522     E(NOE )=14.424     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1701.375        E(kin)=766.454       temperature=955.879    |
 | Etotal =934.921    grad(E)=98.236     E(BOND)=317.849    E(ANGL)=431.213    |
 | E(IMPR)=120.448    E(VDW )=15.935     E(CDIH)=34.849     E(NOE )=14.627     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1679.311        E(kin)=826.320       temperature=1030.540   |
 | Etotal =852.991    grad(E)=91.602     E(BOND)=313.552    E(ANGL)=356.891    |
 | E(IMPR)=104.994    E(VDW )=15.985     E(CDIH)=39.934     E(NOE )=21.634     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1670.467        E(kin)=819.005       temperature=1021.418   |
 | Etotal =851.462    grad(E)=92.554     E(BOND)=323.276    E(ANGL)=371.636    |
 | E(IMPR)=84.531     E(VDW )=17.640     E(CDIH)=29.774     E(NOE )=24.605     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1694.799        E(kin)=771.124       temperature=961.703    |
 | Etotal =923.675    grad(E)=97.121     E(BOND)=262.795    E(ANGL)=456.488    |
 | E(IMPR)=124.788    E(VDW )=18.635     E(CDIH)=39.632     E(NOE )=21.337     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1698.449        E(kin)=832.373       temperature=1038.090   |
 | Etotal =866.076    grad(E)=92.451     E(BOND)=287.554    E(ANGL)=401.972    |
 | E(IMPR)=106.416    E(VDW )=19.824     E(CDIH)=38.531     E(NOE )=11.779     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1694.784        E(kin)=842.415       temperature=1050.613   |
 | Etotal =852.370    grad(E)=92.582     E(BOND)=295.188    E(ANGL)=373.795    |
 | E(IMPR)=108.848    E(VDW )=20.946     E(CDIH)=39.926     E(NOE )=13.668     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1703.284        E(kin)=780.082       temperature=972.875    |
 | Etotal =923.202    grad(E)=96.272     E(BOND)=281.216    E(ANGL)=440.353    |
 | E(IMPR)=123.094    E(VDW )=21.414     E(CDIH)=32.792     E(NOE )=24.335     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1720.204        E(kin)=828.999       temperature=1033.882   |
 | Etotal =891.205    grad(E)=99.406     E(BOND)=281.516    E(ANGL)=402.998    |
 | E(IMPR)=131.294    E(VDW )=20.504     E(CDIH)=26.749     E(NOE )=28.143     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1700.481        E(kin)=789.192       temperature=984.236    |
 | Etotal =911.290    grad(E)=94.763     E(BOND)=307.187    E(ANGL)=417.448    |
 | E(IMPR)=100.452    E(VDW )=19.665     E(CDIH)=36.096     E(NOE )=30.442     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1700.899        E(kin)=782.967       temperature=976.474    |
 | Etotal =917.931    grad(E)=94.620     E(BOND)=274.756    E(ANGL)=442.703    |
 | E(IMPR)=134.025    E(VDW )=17.618     E(CDIH)=31.486     E(NOE )=17.343     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1702.163        E(kin)=811.428       temperature=1011.968   |
 | Etotal =890.735    grad(E)=93.947     E(BOND)=298.126    E(ANGL)=389.579    |
 | E(IMPR)=129.499    E(VDW )=16.053     E(CDIH)=33.525     E(NOE )=23.954     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1686.498        E(kin)=795.049       temperature=991.541    |
 | Etotal =891.449    grad(E)=90.798     E(BOND)=302.392    E(ANGL)=404.790    |
 | E(IMPR)=106.282    E(VDW )=14.450     E(CDIH)=41.298     E(NOE )=22.236     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1683.006        E(kin)=827.352       temperature=1031.828   |
 | Etotal =855.654    grad(E)=94.344     E(BOND)=267.094    E(ANGL)=367.945    |
 | E(IMPR)=157.758    E(VDW )=14.947     E(CDIH)=32.706     E(NOE )=15.204     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1685.338        E(kin)=769.511       temperature=959.691    |
 | Etotal =915.828    grad(E)=94.752     E(BOND)=294.115    E(ANGL)=438.629    |
 | E(IMPR)=110.752    E(VDW )=16.379     E(CDIH)=37.106     E(NOE )=18.846     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1693.398        E(kin)=834.544       temperature=1040.797   |
 | Etotal =858.854    grad(E)=90.882     E(BOND)=312.450    E(ANGL)=365.020    |
 | E(IMPR)=104.266    E(VDW )=17.397     E(CDIH)=41.344     E(NOE )=18.377     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1715.841        E(kin)=855.920       temperature=1067.456   |
 | Etotal =859.921    grad(E)=92.305     E(BOND)=292.652    E(ANGL)=390.491    |
 | E(IMPR)=92.619     E(VDW )=17.882     E(CDIH)=37.968     E(NOE )=28.309     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1703.782        E(kin)=799.587       temperature=997.201    |
 | Etotal =904.195    grad(E)=93.859     E(BOND)=276.537    E(ANGL)=439.354    |
 | E(IMPR)=109.778    E(VDW )=19.109     E(CDIH)=42.962     E(NOE )=16.455     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1712.601        E(kin)=827.176       temperature=1031.608   |
 | Etotal =885.424    grad(E)=97.716     E(BOND)=288.408    E(ANGL)=389.789    |
 | E(IMPR)=122.474    E(VDW )=19.456     E(CDIH)=33.343     E(NOE )=31.954     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1704.803        E(kin)=741.197       temperature=924.380    |
 | Etotal =963.606    grad(E)=98.949     E(BOND)=321.805    E(ANGL)=444.271    |
 | E(IMPR)=118.050    E(VDW )=19.355     E(CDIH)=35.640     E(NOE )=24.486     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1689.312        E(kin)=889.517       temperature=1109.356   |
 | Etotal =799.795    grad(E)=90.027     E(BOND)=255.352    E(ANGL)=377.061    |
 | E(IMPR)=89.561     E(VDW )=18.332     E(CDIH)=36.708     E(NOE )=22.782     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1705.313        E(kin)=803.968       temperature=1002.664   |
 | Etotal =901.346    grad(E)=95.398     E(BOND)=293.263    E(ANGL)=412.184    |
 | E(IMPR)=101.664    E(VDW )=19.402     E(CDIH)=35.764     E(NOE )=39.070     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1721.480        E(kin)=781.547       temperature=974.702    |
 | Etotal =939.934    grad(E)=97.949     E(BOND)=314.405    E(ANGL)=435.649    |
 | E(IMPR)=122.273    E(VDW )=20.919     E(CDIH)=32.208     E(NOE )=14.478     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1725.778        E(kin)=798.297       temperature=995.592    |
 | Etotal =927.481    grad(E)=99.316     E(BOND)=321.288    E(ANGL)=393.166    |
 | E(IMPR)=131.609    E(VDW )=20.864     E(CDIH)=38.528     E(NOE )=22.026     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1688.545        E(kin)=852.148       temperature=1062.752   |
 | Etotal =836.397    grad(E)=89.769     E(BOND)=244.583    E(ANGL)=410.324    |
 | E(IMPR)=108.191    E(VDW )=20.258     E(CDIH)=31.704     E(NOE )=21.337     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1697.939        E(kin)=777.994       temperature=970.271    |
 | Etotal =919.945    grad(E)=98.775     E(BOND)=296.500    E(ANGL)=436.907    |
 | E(IMPR)=108.374    E(VDW )=18.001     E(CDIH)=31.042     E(NOE )=29.122     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1698.782        E(kin)=808.159       temperature=1007.892   |
 | Etotal =890.622    grad(E)=93.571     E(BOND)=313.247    E(ANGL)=382.920    |
 | E(IMPR)=106.949    E(VDW )=17.750     E(CDIH)=37.097     E(NOE )=32.661     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1722.159        E(kin)=776.136       temperature=967.953    |
 | Etotal =946.024    grad(E)=93.382     E(BOND)=331.471    E(ANGL)=386.856    |
 | E(IMPR)=131.712    E(VDW )=18.291     E(CDIH)=47.716     E(NOE )=29.978     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1724.669        E(kin)=774.345       temperature=965.720    |
 | Etotal =950.324    grad(E)=96.056     E(BOND)=310.489    E(ANGL)=455.557    |
 | E(IMPR)=98.544     E(VDW )=18.896     E(CDIH)=48.956     E(NOE )=17.881     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1703.216        E(kin)=761.680       temperature=949.925    |
 | Etotal =941.536    grad(E)=94.972     E(BOND)=346.210    E(ANGL)=387.603    |
 | E(IMPR)=114.945    E(VDW )=18.236     E(CDIH)=40.970     E(NOE )=33.572     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1705.155        E(kin)=807.729       temperature=1007.355   |
 | Etotal =897.426    grad(E)=94.971     E(BOND)=302.465    E(ANGL)=395.579    |
 | E(IMPR)=120.337    E(VDW )=18.796     E(CDIH)=39.390     E(NOE )=20.859     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1725.803        E(kin)=821.787       temperature=1024.888   |
 | Etotal =904.016    grad(E)=95.737     E(BOND)=296.105    E(ANGL)=414.373    |
 | E(IMPR)=102.494    E(VDW )=19.929     E(CDIH)=48.049     E(NOE )=23.065     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1736.852        E(kin)=782.230       temperature=975.554    |
 | Etotal =954.622    grad(E)=98.704     E(BOND)=321.793    E(ANGL)=423.674    |
 | E(IMPR)=130.301    E(VDW )=20.836     E(CDIH)=43.580     E(NOE )=14.439     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1738.135        E(kin)=875.259       temperature=1091.574   |
 | Etotal =862.876    grad(E)=94.192     E(BOND)=283.012    E(ANGL)=378.847    |
 | E(IMPR)=117.962    E(VDW )=21.763     E(CDIH)=37.115     E(NOE )=24.176     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1719.221        E(kin)=788.459       temperature=983.323    |
 | Etotal =930.762    grad(E)=97.232     E(BOND)=337.805    E(ANGL)=400.496    |
 | E(IMPR)=111.523    E(VDW )=21.701     E(CDIH)=37.639     E(NOE )=21.598     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1726.932        E(kin)=743.833       temperature=927.667    |
 | Etotal =983.099    grad(E)=97.917     E(BOND)=349.310    E(ANGL)=459.576    |
 | E(IMPR)=98.732     E(VDW )=22.477     E(CDIH)=34.577     E(NOE )=18.427     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1726.198        E(kin)=811.102       temperature=1011.561   |
 | Etotal =915.096    grad(E)=97.937     E(BOND)=279.436    E(ANGL)=439.075    |
 | E(IMPR)=113.083    E(VDW )=22.601     E(CDIH)=37.553     E(NOE )=23.348     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1736.881        E(kin)=762.698       temperature=951.195    |
 | Etotal =974.184    grad(E)=99.390     E(BOND)=322.685    E(ANGL)=459.332    |
 | E(IMPR)=101.419    E(VDW )=23.922     E(CDIH)=44.437     E(NOE )=22.389     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1739.145        E(kin)=772.589       temperature=963.530    |
 | Etotal =966.556    grad(E)=103.533    E(BOND)=301.494    E(ANGL)=444.764    |
 | E(IMPR)=141.509    E(VDW )=24.216     E(CDIH)=40.452     E(NOE )=14.122     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1711.839        E(kin)=810.068       temperature=1010.271   |
 | Etotal =901.772    grad(E)=99.763     E(BOND)=305.511    E(ANGL)=404.407    |
 | E(IMPR)=118.342    E(VDW )=24.247     E(CDIH)=31.834     E(NOE )=17.430     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1717.666        E(kin)=793.891       temperature=990.096    |
 | Etotal =923.776    grad(E)=100.234    E(BOND)=313.976    E(ANGL)=423.902    |
 | E(IMPR)=114.542    E(VDW )=21.737     E(CDIH)=29.327     E(NOE )=20.291     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1744.888        E(kin)=811.018       temperature=1011.457   |
 | Etotal =933.869    grad(E)=101.303    E(BOND)=295.809    E(ANGL)=426.935    |
 | E(IMPR)=129.943    E(VDW )=22.049     E(CDIH)=30.523     E(NOE )=28.611     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1743.552        E(kin)=836.255       temperature=1042.930   |
 | Etotal =907.297    grad(E)=97.552     E(BOND)=300.296    E(ANGL)=403.708    |
 | E(IMPR)=113.635    E(VDW )=22.804     E(CDIH)=30.275     E(NOE )=36.579     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1743.109        E(kin)=775.196       temperature=966.782    |
 | Etotal =967.913    grad(E)=101.146    E(BOND)=305.239    E(ANGL)=467.680    |
 | E(IMPR)=119.611    E(VDW )=22.418     E(CDIH)=29.477     E(NOE )=23.488     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1724.932        E(kin)=824.269       temperature=1027.983   |
 | Etotal =900.663    grad(E)=94.761     E(BOND)=319.368    E(ANGL)=391.473    |
 | E(IMPR)=102.349    E(VDW )=18.081     E(CDIH)=30.641     E(NOE )=38.751     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1710.535        E(kin)=818.244       temperature=1020.468   |
 | Etotal =892.291    grad(E)=93.822     E(BOND)=293.270    E(ANGL)=432.355    |
 | E(IMPR)=91.729     E(VDW )=18.019     E(CDIH)=22.163     E(NOE )=34.755     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1703.374        E(kin)=820.913       temperature=1023.797   |
 | Etotal =882.461    grad(E)=95.142     E(BOND)=297.258    E(ANGL)=418.262    |
 | E(IMPR)=93.028     E(VDW )=17.953     E(CDIH)=29.994     E(NOE )=25.966     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1702.995        E(kin)=848.465       temperature=1058.159   |
 | Etotal =854.530    grad(E)=92.798     E(BOND)=289.806    E(ANGL)=386.875    |
 | E(IMPR)=100.057    E(VDW )=16.514     E(CDIH)=37.756     E(NOE )=23.521     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1714.120        E(kin)=844.666       temperature=1053.421   |
 | Etotal =869.454    grad(E)=95.754     E(BOND)=272.642    E(ANGL)=413.432    |
 | E(IMPR)=100.801    E(VDW )=15.441     E(CDIH)=32.485     E(NOE )=34.653     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1697.655        E(kin)=796.656       temperature=993.545    |
 | Etotal =900.999    grad(E)=94.389     E(BOND)=313.026    E(ANGL)=409.070    |
 | E(IMPR)=96.577     E(VDW )=14.416     E(CDIH)=31.544     E(NOE )=36.367     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1699.770        E(kin)=834.161       temperature=1040.319   |
 | Etotal =865.609    grad(E)=96.893     E(BOND)=285.817    E(ANGL)=411.987    |
 | E(IMPR)=111.033    E(VDW )=14.262     E(CDIH)=24.254     E(NOE )=18.256     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2677.281        E(kin)=824.163       temperature=1027.851   |
 | Etotal =1853.118   grad(E)=110.328    E(BOND)=292.407    E(ANGL)=410.580    |
 | E(IMPR)=104.415    E(VDW )=7.751      E(CDIH)=1021.151   E(NOE )=16.815     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1565.895        E(kin)=741.367       temperature=924.592    |
 | Etotal =824.528    grad(E)=74.701     E(BOND)=207.524    E(ANGL)=396.604    |
 | E(IMPR)=84.305     E(VDW )=18.272     E(CDIH)=68.167     E(NOE )=49.656     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973254     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1572.360        E(kin)=741.367       temperature=924.592    |
 | Etotal =830.993    grad(E)=74.703     E(BOND)=207.524    E(ANGL)=396.604    |
 | E(IMPR)=84.305     E(VDW )=24.737     E(CDIH)=68.167     E(NOE )=49.656     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1505.643        E(kin)=722.959       temperature=901.634    |
 | Etotal =782.684    grad(E)=77.039     E(BOND)=194.149    E(ANGL)=369.236    |
 | E(IMPR)=85.802     E(VDW )=19.544     E(CDIH)=36.754     E(NOE )=77.200     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00182     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1512.478        E(kin)=722.959       temperature=901.634    |
 | Etotal =789.519    grad(E)=77.046     E(BOND)=194.149    E(ANGL)=369.236    |
 | E(IMPR)=85.802     E(VDW )=26.379     E(CDIH)=36.754     E(NOE )=77.200     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1419.919        E(kin)=674.837       temperature=841.619    |
 | Etotal =745.082    grad(E)=77.432     E(BOND)=231.011    E(ANGL)=289.311    |
 | E(IMPR)=90.330     E(VDW )=18.031     E(CDIH)=38.942     E(NOE )=77.457     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990140     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1426.012        E(kin)=674.837       temperature=841.619    |
 | Etotal =751.176    grad(E)=77.431     E(BOND)=231.011    E(ANGL)=289.311    |
 | E(IMPR)=90.330     E(VDW )=24.125     E(CDIH)=38.942     E(NOE )=77.457     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1320.298        E(kin)=657.283       temperature=819.727    |
 | Etotal =663.015    grad(E)=74.987     E(BOND)=176.991    E(ANGL)=287.848    |
 | E(IMPR)=89.815     E(VDW )=25.784     E(CDIH)=17.121     E(NOE )=65.456     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02466     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1328.883        E(kin)=657.283       temperature=819.727    |
 | Etotal =671.599    grad(E)=74.991     E(BOND)=176.991    E(ANGL)=287.848    |
 | E(IMPR)=89.815     E(VDW )=34.369     E(CDIH)=17.121     E(NOE )=65.456     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1249.315        E(kin)=607.440       temperature=757.565    |
 | Etotal =641.875    grad(E)=70.404     E(BOND)=172.628    E(ANGL)=261.779    |
 | E(IMPR)=68.067     E(VDW )=16.892     E(CDIH)=57.981     E(NOE )=64.528     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01009     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1254.292        E(kin)=607.440       temperature=757.565    |
 | Etotal =646.852    grad(E)=70.402     E(BOND)=172.628    E(ANGL)=261.779    |
 | E(IMPR)=68.067     E(VDW )=21.869     E(CDIH)=57.981     E(NOE )=64.528     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1237.168        E(kin)=555.550       temperature=692.851    |
 | Etotal =681.618    grad(E)=74.143     E(BOND)=206.033    E(ANGL)=272.532    |
 | E(IMPR)=71.321     E(VDW )=24.431     E(CDIH)=35.979     E(NOE )=71.323     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989788     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1244.231        E(kin)=555.550       temperature=692.851    |
 | Etotal =688.681    grad(E)=74.152     E(BOND)=206.033    E(ANGL)=272.532    |
 | E(IMPR)=71.321     E(VDW )=31.493     E(CDIH)=35.979     E(NOE )=71.323     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1158.227        E(kin)=501.670       temperature=625.656    |
 | Etotal =656.557    grad(E)=75.451     E(BOND)=169.094    E(ANGL)=290.091    |
 | E(IMPR)=69.111     E(VDW )=21.083     E(CDIH)=55.866     E(NOE )=51.312     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.962547     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1163.744        E(kin)=501.670       temperature=625.656    |
 | Etotal =662.073    grad(E)=75.460     E(BOND)=169.094    E(ANGL)=290.091    |
 | E(IMPR)=69.111     E(VDW )=26.599     E(CDIH)=55.866     E(NOE )=51.312     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1082.698        E(kin)=487.661       temperature=608.184    |
 | Etotal =595.036    grad(E)=71.787     E(BOND)=193.269    E(ANGL)=235.671    |
 | E(IMPR)=56.672     E(VDW )=24.214     E(CDIH)=31.228     E(NOE )=53.983     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01364     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1088.994        E(kin)=487.661       temperature=608.184    |
 | Etotal =601.332    grad(E)=71.788     E(BOND)=193.269    E(ANGL)=235.671    |
 | E(IMPR)=56.672     E(VDW )=30.510     E(CDIH)=31.228     E(NOE )=53.983     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1011.460        E(kin)=453.960       temperature=566.154    |
 | Etotal =557.500    grad(E)=65.096     E(BOND)=160.606    E(ANGL)=216.102    |
 | E(IMPR)=61.869     E(VDW )=32.334     E(CDIH)=23.115     E(NOE )=63.474     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02937     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1019.596        E(kin)=453.960       temperature=566.154    |
 | Etotal =565.636    grad(E)=65.112     E(BOND)=160.606    E(ANGL)=216.102    |
 | E(IMPR)=61.869     E(VDW )=40.470     E(CDIH)=23.115     E(NOE )=63.474     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=940.581         E(kin)=409.843       temperature=511.133    |
 | Etotal =530.738    grad(E)=68.393     E(BOND)=132.264    E(ANGL)=220.321    |
 | E(IMPR)=59.017     E(VDW )=31.622     E(CDIH)=37.488     E(NOE )=50.028     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02227     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=947.859         E(kin)=409.843       temperature=511.133    |
 | Etotal =538.016    grad(E)=68.396     E(BOND)=132.264    E(ANGL)=220.321    |
 | E(IMPR)=59.017     E(VDW )=38.900     E(CDIH)=37.488     E(NOE )=50.028     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=862.800         E(kin)=359.564       temperature=448.428    |
 | Etotal =503.236    grad(E)=65.975     E(BOND)=143.683    E(ANGL)=193.648    |
 | E(IMPR)=47.846     E(VDW )=35.946     E(CDIH)=34.252     E(NOE )=47.860     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996508     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=870.912         E(kin)=359.564       temperature=448.428    |
 | Etotal =511.348    grad(E)=65.975     E(BOND)=143.683    E(ANGL)=193.648    |
 | E(IMPR)=47.846     E(VDW )=44.058     E(CDIH)=34.252     E(NOE )=47.860     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=778.745         E(kin)=314.385       temperature=392.083    |
 | Etotal =464.360    grad(E)=61.701     E(BOND)=114.956    E(ANGL)=187.099    |
 | E(IMPR)=52.051     E(VDW )=28.721     E(CDIH)=33.966     E(NOE )=47.567     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.980208     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=784.917         E(kin)=314.385       temperature=392.083    |
 | Etotal =470.532    grad(E)=61.732     E(BOND)=114.956    E(ANGL)=187.099    |
 | E(IMPR)=52.051     E(VDW )=34.893     E(CDIH)=33.966     E(NOE )=47.567     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=690.154         E(kin)=288.426       temperature=359.709    |
 | Etotal =401.728    grad(E)=58.831     E(BOND)=105.460    E(ANGL)=149.784    |
 | E(IMPR)=36.832     E(VDW )=27.235     E(CDIH)=32.643     E(NOE )=49.775     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02774     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=694.255         E(kin)=288.426       temperature=359.709    |
 | Etotal =405.829    grad(E)=58.839     E(BOND)=105.460    E(ANGL)=149.784    |
 | E(IMPR)=36.832     E(VDW )=31.336     E(CDIH)=32.643     E(NOE )=49.775     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=612.226         E(kin)=253.858       temperature=316.598    |
 | Etotal =358.368    grad(E)=55.080     E(BOND)=97.212     E(ANGL)=126.665    |
 | E(IMPR)=31.062     E(VDW )=20.567     E(CDIH)=31.077     E(NOE )=51.784     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05533     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=614.375         E(kin)=253.858       temperature=316.598    |
 | Etotal =360.517    grad(E)=55.113     E(BOND)=97.212     E(ANGL)=126.665    |
 | E(IMPR)=31.062     E(VDW )=22.716     E(CDIH)=31.077     E(NOE )=51.784     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=535.051         E(kin)=194.905       temperature=243.074    |
 | Etotal =340.146    grad(E)=52.170     E(BOND)=75.193     E(ANGL)=131.534    |
 | E(IMPR)=32.695     E(VDW )=15.665     E(CDIH)=31.882     E(NOE )=53.177     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972297     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=536.214         E(kin)=194.905       temperature=243.074    |
 | Etotal =341.309    grad(E)=52.176     E(BOND)=75.193     E(ANGL)=131.534    |
 | E(IMPR)=32.695     E(VDW )=16.828     E(CDIH)=31.882     E(NOE )=53.177     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=452.606         E(kin)=158.821       temperature=198.072    |
 | Etotal =293.786    grad(E)=48.886     E(BOND)=68.245     E(ANGL)=101.492    |
 | E(IMPR)=23.954     E(VDW )=12.574     E(CDIH)=26.150     E(NOE )=61.370     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990362     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=452.458         E(kin)=158.821       temperature=198.072    |
 | Etotal =293.637    grad(E)=48.891     E(BOND)=68.245     E(ANGL)=101.492    |
 | E(IMPR)=23.954     E(VDW )=12.426     E(CDIH)=26.150     E(NOE )=61.370     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=369.387         E(kin)=116.398       temperature=145.165    |
 | Etotal =252.989    grad(E)=44.759     E(BOND)=46.629     E(ANGL)=88.602     |
 | E(IMPR)=23.205     E(VDW )=10.125     E(CDIH)=26.434     E(NOE )=57.996     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967766     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=369.348         E(kin)=116.398       temperature=145.165    |
 | Etotal =252.950    grad(E)=44.766     E(BOND)=46.629     E(ANGL)=88.602     |
 | E(IMPR)=23.205     E(VDW )=10.085     E(CDIH)=26.434     E(NOE )=57.996     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=283.809         E(kin)=83.708        temperature=104.396    |
 | Etotal =200.101    grad(E)=33.341     E(BOND)=33.350     E(ANGL)=57.629     |
 | E(IMPR)=15.217     E(VDW )=7.747      E(CDIH)=28.082     E(NOE )=58.078     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04396     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =145.105    grad(E)=3.077      E(BOND)=6.248      E(ANGL)=19.906     |
 | E(IMPR)=3.968      E(VDW )=28.355     E(CDIH)=27.901     E(NOE )=58.728     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =140.789    grad(E)=2.298      E(BOND)=5.438      E(ANGL)=20.170     |
 | E(IMPR)=2.961      E(VDW )=26.817     E(CDIH)=27.797     E(NOE )=57.607     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =138.886    grad(E)=1.090      E(BOND)=5.229      E(ANGL)=19.532     |
 | E(IMPR)=2.791      E(VDW )=25.685     E(CDIH)=27.760     E(NOE )=57.887     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =137.406    grad(E)=1.020      E(BOND)=5.250      E(ANGL)=19.867     |
 | E(IMPR)=2.648      E(VDW )=23.760     E(CDIH)=27.901     E(NOE )=57.979     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =136.091    grad(E)=1.344      E(BOND)=5.446      E(ANGL)=20.689     |
 | E(IMPR)=2.820      E(VDW )=22.370     E(CDIH)=27.736     E(NOE )=57.031     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =134.895    grad(E)=0.999      E(BOND)=5.515      E(ANGL)=21.007     |
 | E(IMPR)=2.865      E(VDW )=22.003     E(CDIH)=27.468     E(NOE )=56.036     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =134.040    grad(E)=0.931      E(BOND)=5.058      E(ANGL)=20.579     |
 | E(IMPR)=2.788      E(VDW )=21.981     E(CDIH)=27.233     E(NOE )=56.401     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =133.112    grad(E)=1.124      E(BOND)=4.644      E(ANGL)=20.062     |
 | E(IMPR)=2.828      E(VDW )=21.327     E(CDIH)=26.852     E(NOE )=57.399     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =132.290    grad(E)=0.966      E(BOND)=4.545      E(ANGL)=19.665     |
 | E(IMPR)=2.587      E(VDW )=21.429     E(CDIH)=25.819     E(NOE )=58.244     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =131.747    grad(E)=0.726      E(BOND)=4.671      E(ANGL)=19.771     |
 | E(IMPR)=2.520      E(VDW )=21.312     E(CDIH)=25.524     E(NOE )=57.948     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =131.359    grad(E)=0.655      E(BOND)=4.777      E(ANGL)=19.780     |
 | E(IMPR)=2.462      E(VDW )=21.069     E(CDIH)=25.500     E(NOE )=57.770     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =131.050    grad(E)=0.649      E(BOND)=4.819      E(ANGL)=19.620     |
 | E(IMPR)=2.469      E(VDW )=20.926     E(CDIH)=25.118     E(NOE )=58.098     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =130.743    grad(E)=0.590      E(BOND)=4.667      E(ANGL)=19.258     |
 | E(IMPR)=2.497      E(VDW )=20.951     E(CDIH)=24.789     E(NOE )=58.581     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =130.441    grad(E)=0.598      E(BOND)=4.666      E(ANGL)=19.475     |
 | E(IMPR)=2.488      E(VDW )=20.499     E(CDIH)=24.473     E(NOE )=58.840     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =130.171    grad(E)=0.642      E(BOND)=4.739      E(ANGL)=19.660     |
 | E(IMPR)=2.486      E(VDW )=20.099     E(CDIH)=24.419     E(NOE )=58.769     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =129.796    grad(E)=0.634      E(BOND)=4.765      E(ANGL)=19.708     |
 | E(IMPR)=2.525      E(VDW )=19.828     E(CDIH)=24.472     E(NOE )=58.499     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =129.648    grad(E)=0.488      E(BOND)=4.682      E(ANGL)=19.700     |
 | E(IMPR)=2.471      E(VDW )=19.655     E(CDIH)=24.328     E(NOE )=58.812     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =129.306    grad(E)=0.391      E(BOND)=4.523      E(ANGL)=19.194     |
 | E(IMPR)=2.511      E(VDW )=19.447     E(CDIH)=24.154     E(NOE )=59.477     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =129.002    grad(E)=0.581      E(BOND)=4.445      E(ANGL)=18.976     |
 | E(IMPR)=2.575      E(VDW )=19.290     E(CDIH)=24.218     E(NOE )=59.498     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =128.626    grad(E)=0.564      E(BOND)=4.603      E(ANGL)=19.175     |
 | E(IMPR)=2.554      E(VDW )=18.651     E(CDIH)=24.678     E(NOE )=58.964     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0001 -----------------------
 | Etotal =128.473    grad(E)=0.452      E(BOND)=4.655      E(ANGL)=19.278     |
 | E(IMPR)=2.559      E(VDW )=18.324     E(CDIH)=24.838     E(NOE )=58.819     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =128.240    grad(E)=0.447      E(BOND)=4.698      E(ANGL)=19.416     |
 | E(IMPR)=2.510      E(VDW )=18.090     E(CDIH)=24.977     E(NOE )=58.549     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =127.992    grad(E)=0.532      E(BOND)=4.656      E(ANGL)=19.227     |
 | E(IMPR)=2.518      E(VDW )=18.210     E(CDIH)=24.821     E(NOE )=58.561     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.765    grad(E)=0.383      E(BOND)=4.614      E(ANGL)=18.877     |
 | E(IMPR)=2.534      E(VDW )=18.068     E(CDIH)=24.588     E(NOE )=59.083     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.660    grad(E)=0.331      E(BOND)=4.577      E(ANGL)=18.716     |
 | E(IMPR)=2.560      E(VDW )=17.982     E(CDIH)=24.562     E(NOE )=59.264     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.518    grad(E)=0.559      E(BOND)=4.617      E(ANGL)=18.694     |
 | E(IMPR)=2.528      E(VDW )=18.068     E(CDIH)=24.622     E(NOE )=58.988     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =127.354    grad(E)=0.487      E(BOND)=4.658      E(ANGL)=19.027     |
 | E(IMPR)=2.531      E(VDW )=17.869     E(CDIH)=24.752     E(NOE )=58.518     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.157    grad(E)=0.423      E(BOND)=4.630      E(ANGL)=19.060     |
 | E(IMPR)=2.483      E(VDW )=17.642     E(CDIH)=24.849     E(NOE )=58.493     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =126.999    grad(E)=0.429      E(BOND)=4.550      E(ANGL)=19.203     |
 | E(IMPR)=2.504      E(VDW )=17.474     E(CDIH)=24.785     E(NOE )=58.483     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.833    grad(E)=0.581      E(BOND)=4.524      E(ANGL)=19.013     |
 | E(IMPR)=2.513      E(VDW )=17.753     E(CDIH)=24.637     E(NOE )=58.392     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =126.660    grad(E)=0.523      E(BOND)=4.518      E(ANGL)=19.037     |
 | E(IMPR)=2.455      E(VDW )=18.090     E(CDIH)=24.543     E(NOE )=58.017     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.485    grad(E)=0.285      E(BOND)=4.552      E(ANGL)=19.140     |
 | E(IMPR)=2.428      E(VDW )=18.030     E(CDIH)=24.711     E(NOE )=57.624     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =126.416    grad(E)=0.231      E(BOND)=4.572      E(ANGL)=19.268     |
 | E(IMPR)=2.429      E(VDW )=17.880     E(CDIH)=24.831     E(NOE )=57.436     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.368    grad(E)=0.226      E(BOND)=4.563      E(ANGL)=19.214     |
 | E(IMPR)=2.404      E(VDW )=17.908     E(CDIH)=24.698     E(NOE )=57.581     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =126.310    grad(E)=0.286      E(BOND)=4.469      E(ANGL)=19.009     |
 | E(IMPR)=2.416      E(VDW )=17.950     E(CDIH)=24.664     E(NOE )=57.802     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =126.238    grad(E)=0.180      E(BOND)=4.402      E(ANGL)=18.845     |
 | E(IMPR)=2.431      E(VDW )=17.985     E(CDIH)=24.813     E(NOE )=57.762     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =126.173    grad(E)=0.276      E(BOND)=4.526      E(ANGL)=18.878     |
 | E(IMPR)=2.459      E(VDW )=17.993     E(CDIH)=24.961     E(NOE )=57.356     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.093    grad(E)=0.338      E(BOND)=4.577      E(ANGL)=18.973     |
 | E(IMPR)=2.468      E(VDW )=17.974     E(CDIH)=25.143     E(NOE )=56.957     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =126.003    grad(E)=0.339      E(BOND)=4.593      E(ANGL)=19.043     |
 | E(IMPR)=2.455      E(VDW )=17.827     E(CDIH)=25.248     E(NOE )=56.837     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.913    grad(E)=0.252      E(BOND)=4.510      E(ANGL)=18.895     |
 | E(IMPR)=2.468      E(VDW )=17.810     E(CDIH)=25.236     E(NOE )=56.994     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   5.886 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -0.886  E(NOE)=  31.790

 NOEPRI: RMS diff. =   0.078,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.078,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.779673E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -49.553  Energy=    0.034 C=    1.000 Equil=  -70.065 Delta=  -10.512
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
      7    SER  N   
 Dihedral=  166.237  Energy=    0.024 C=    1.000 Equil=  147.356 Delta=   -8.881
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=   -7.507  Energy=    0.062 C=    1.000 Equil=  -31.762 Delta=  -14.255
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   4.154
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    4.15440     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.407202E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.500
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.500111     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.337
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.336650     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_19.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_19.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    20.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  287343430.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.16493     -0.03835     -0.17166
         ang. mom. [amu A/ps]  : -12091.89172 -53288.46930  60686.56431
         kin. ener. [Kcal/mol] :      1.86889
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1619.885        E(kin)=840.356       temperature=1048.046   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2011.484        E(kin)=782.804       temperature=976.270    |
 | Etotal =1228.680   grad(E)=62.905     E(BOND)=272.603    E(ANGL)=382.563    |
 | E(IMPR)=87.093     E(VDW )=12.002     E(CDIH)=156.561    E(NOE )=317.858    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1913.665        E(kin)=857.690       temperature=1069.664   |
 | Etotal =1055.975   grad(E)=56.997     E(BOND)=213.958    E(ANGL)=378.474    |
 | E(IMPR)=82.994     E(VDW )=15.084     E(CDIH)=119.505    E(NOE )=245.960    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1860.735        E(kin)=797.287       temperature=994.332    |
 | Etotal =1063.448   grad(E)=57.930     E(BOND)=224.513    E(ANGL)=429.817    |
 | E(IMPR)=105.419    E(VDW )=19.708     E(CDIH)=100.475    E(NOE )=183.515    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1780.251        E(kin)=836.566       temperature=1043.319   |
 | Etotal =943.685    grad(E)=55.637     E(BOND)=178.312    E(ANGL)=398.479    |
 | E(IMPR)=80.898     E(VDW )=24.015     E(CDIH)=103.940    E(NOE )=158.041    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1745.275        E(kin)=776.175       temperature=968.003    |
 | Etotal =969.100    grad(E)=57.153     E(BOND)=198.475    E(ANGL)=374.344    |
 | E(IMPR)=107.617    E(VDW )=21.405     E(CDIH)=114.088    E(NOE )=153.170    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1705.098        E(kin)=816.281       temperature=1018.021   |
 | Etotal =888.817    grad(E)=56.350     E(BOND)=206.998    E(ANGL)=331.574    |
 | E(IMPR)=75.310     E(VDW )=22.084     E(CDIH)=101.322    E(NOE )=151.530    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1720.166        E(kin)=783.244       temperature=976.818    |
 | Etotal =936.922    grad(E)=56.987     E(BOND)=206.144    E(ANGL)=375.858    |
 | E(IMPR)=86.400     E(VDW )=26.543     E(CDIH)=89.369     E(NOE )=152.608    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1788.271        E(kin)=804.410       temperature=1003.215   |
 | Etotal =983.861    grad(E)=55.753     E(BOND)=188.297    E(ANGL)=422.050    |
 | E(IMPR)=111.153    E(VDW )=28.525     E(CDIH)=72.660     E(NOE )=161.176    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1741.011        E(kin)=836.028       temperature=1042.648   |
 | Etotal =904.983    grad(E)=52.825     E(BOND)=178.078    E(ANGL)=404.097    |
 | E(IMPR)=90.552     E(VDW )=29.953     E(CDIH)=79.750     E(NOE )=122.553    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1790.453        E(kin)=808.599       temperature=1008.440   |
 | Etotal =981.853    grad(E)=56.275     E(BOND)=222.935    E(ANGL)=417.289    |
 | E(IMPR)=118.114    E(VDW )=30.693     E(CDIH)=73.285     E(NOE )=119.538    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1709.155        E(kin)=776.955       temperature=968.976    |
 | Etotal =932.200    grad(E)=58.128     E(BOND)=215.361    E(ANGL)=380.040    |
 | E(IMPR)=104.259    E(VDW )=26.628     E(CDIH)=80.630     E(NOE )=125.282    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1748.986        E(kin)=804.665       temperature=1003.533   |
 | Etotal =944.321    grad(E)=56.182     E(BOND)=189.206    E(ANGL)=387.940    |
 | E(IMPR)=106.555    E(VDW )=20.599     E(CDIH)=78.279     E(NOE )=161.742    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1703.183        E(kin)=823.036       temperature=1026.445   |
 | Etotal =880.147    grad(E)=55.117     E(BOND)=190.377    E(ANGL)=348.354    |
 | E(IMPR)=83.925     E(VDW )=17.357     E(CDIH)=99.056     E(NOE )=141.078    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1671.531        E(kin)=733.995       temperature=915.398    |
 | Etotal =937.536    grad(E)=59.466     E(BOND)=230.917    E(ANGL)=380.507    |
 | E(IMPR)=86.710     E(VDW )=16.702     E(CDIH)=85.639     E(NOE )=137.060    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1738.485        E(kin)=797.038       temperature=994.022    |
 | Etotal =941.447    grad(E)=56.428     E(BOND)=225.041    E(ANGL)=405.445    |
 | E(IMPR)=75.384     E(VDW )=16.041     E(CDIH)=88.186     E(NOE )=131.351    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1743.416        E(kin)=814.348       temperature=1015.610   |
 | Etotal =929.068    grad(E)=58.266     E(BOND)=230.164    E(ANGL)=375.666    |
 | E(IMPR)=101.345    E(VDW )=15.943     E(CDIH)=80.752     E(NOE )=125.198    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1758.318        E(kin)=785.548       temperature=979.692    |
 | Etotal =972.771    grad(E)=56.285     E(BOND)=202.522    E(ANGL)=428.199    |
 | E(IMPR)=90.290     E(VDW )=16.061     E(CDIH)=107.934    E(NOE )=127.765    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1716.338        E(kin)=835.636       temperature=1042.159   |
 | Etotal =880.702    grad(E)=58.136     E(BOND)=201.331    E(ANGL)=338.917    |
 | E(IMPR)=89.575     E(VDW )=18.936     E(CDIH)=101.619    E(NOE )=130.324    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1695.040        E(kin)=831.446       temperature=1036.934   |
 | Etotal =863.594    grad(E)=55.627     E(BOND)=222.069    E(ANGL)=323.928    |
 | E(IMPR)=81.787     E(VDW )=22.248     E(CDIH)=103.394    E(NOE )=110.169    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1672.648        E(kin)=801.463       temperature=999.540    |
 | Etotal =871.185    grad(E)=56.568     E(BOND)=219.250    E(ANGL)=325.186    |
 | E(IMPR)=97.009     E(VDW )=21.466     E(CDIH)=119.104    E(NOE )=89.169     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1661.279        E(kin)=780.921       temperature=973.921    |
 | Etotal =880.358    grad(E)=58.161     E(BOND)=212.983    E(ANGL)=376.917    |
 | E(IMPR)=97.010     E(VDW )=19.512     E(CDIH)=131.459    E(NOE )=42.476     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1643.641        E(kin)=770.062       temperature=960.379    |
 | Etotal =873.579    grad(E)=56.101     E(BOND)=212.269    E(ANGL)=346.205    |
 | E(IMPR)=135.922    E(VDW )=18.865     E(CDIH)=123.064    E(NOE )=37.253     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1644.367        E(kin)=781.606       temperature=974.775    |
 | Etotal =862.762    grad(E)=58.758     E(BOND)=215.997    E(ANGL)=399.741    |
 | E(IMPR)=91.279     E(VDW )=22.072     E(CDIH)=114.543    E(NOE )=19.130     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1646.732        E(kin)=814.933       temperature=1016.339   |
 | Etotal =831.799    grad(E)=56.602     E(BOND)=207.979    E(ANGL)=348.698    |
 | E(IMPR)=103.795    E(VDW )=21.788     E(CDIH)=106.454    E(NOE )=43.085     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1605.492        E(kin)=793.439       temperature=989.533    |
 | Etotal =812.053    grad(E)=54.847     E(BOND)=215.823    E(ANGL)=341.323    |
 | E(IMPR)=95.070     E(VDW )=20.897     E(CDIH)=104.129    E(NOE )=34.811     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1636.666        E(kin)=809.382       temperature=1009.417   |
 | Etotal =827.284    grad(E)=53.427     E(BOND)=161.436    E(ANGL)=413.646    |
 | E(IMPR)=93.624     E(VDW )=18.453     E(CDIH)=99.211     E(NOE )=40.913     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1608.892        E(kin)=795.384       temperature=991.959    |
 | Etotal =813.507    grad(E)=58.006     E(BOND)=206.378    E(ANGL)=363.072    |
 | E(IMPR)=108.415    E(VDW )=18.216     E(CDIH)=87.411     E(NOE )=30.015     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1633.006        E(kin)=754.627       temperature=941.129    |
 | Etotal =878.379    grad(E)=59.997     E(BOND)=236.846    E(ANGL)=402.891    |
 | E(IMPR)=62.306     E(VDW )=19.001     E(CDIH)=102.840    E(NOE )=54.494     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1599.367        E(kin)=834.721       temperature=1041.018   |
 | Etotal =764.646    grad(E)=56.259     E(BOND)=207.533    E(ANGL)=349.259    |
 | E(IMPR)=73.976     E(VDW )=22.869     E(CDIH)=86.555     E(NOE )=24.453     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1640.042        E(kin)=790.513       temperature=985.884    |
 | Etotal =849.529    grad(E)=56.200     E(BOND)=220.229    E(ANGL)=359.546    |
 | E(IMPR)=104.525    E(VDW )=26.584     E(CDIH)=104.961    E(NOE )=33.684     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1683.532        E(kin)=796.262       temperature=993.054    |
 | Etotal =887.270    grad(E)=60.082     E(BOND)=182.205    E(ANGL)=422.022    |
 | E(IMPR)=92.246     E(VDW )=29.826     E(CDIH)=123.652    E(NOE )=37.319     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1661.995        E(kin)=769.621       temperature=959.829    |
 | Etotal =892.373    grad(E)=60.234     E(BOND)=224.611    E(ANGL)=392.837    |
 | E(IMPR)=86.231     E(VDW )=32.829     E(CDIH)=105.144    E(NOE )=50.722     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1679.180        E(kin)=800.154       temperature=997.908    |
 | Etotal =879.026    grad(E)=58.905     E(BOND)=220.435    E(ANGL)=395.718    |
 | E(IMPR)=116.465    E(VDW )=33.017     E(CDIH)=89.672     E(NOE )=23.720     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1627.939        E(kin)=823.696       temperature=1027.268   |
 | Etotal =804.243    grad(E)=61.409     E(BOND)=226.898    E(ANGL)=339.043    |
 | E(IMPR)=85.646     E(VDW )=30.951     E(CDIH)=102.620    E(NOE )=19.085     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1599.934        E(kin)=793.711       temperature=989.873    |
 | Etotal =806.223    grad(E)=58.528     E(BOND)=198.822    E(ANGL)=380.505    |
 | E(IMPR)=72.174     E(VDW )=30.430     E(CDIH)=99.206     E(NOE )=25.085     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1596.340        E(kin)=810.990       temperature=1011.423   |
 | Etotal =785.350    grad(E)=59.761     E(BOND)=219.709    E(ANGL)=327.676    |
 | E(IMPR)=81.415     E(VDW )=31.467     E(CDIH)=99.483     E(NOE )=25.599     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1597.650        E(kin)=813.775       temperature=1014.895   |
 | Etotal =783.874    grad(E)=54.650     E(BOND)=176.769    E(ANGL)=376.890    |
 | E(IMPR)=75.480     E(VDW )=30.999     E(CDIH)=93.292     E(NOE )=30.445     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1635.353        E(kin)=788.474       temperature=983.341    |
 | Etotal =846.879    grad(E)=59.317     E(BOND)=237.974    E(ANGL)=370.568    |
 | E(IMPR)=94.342     E(VDW )=34.166     E(CDIH)=93.258     E(NOE )=16.571     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1650.872        E(kin)=800.232       temperature=998.005    |
 | Etotal =850.640    grad(E)=60.841     E(BOND)=239.795    E(ANGL)=358.010    |
 | E(IMPR)=94.196     E(VDW )=34.022     E(CDIH)=102.337    E(NOE )=22.281     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1664.638        E(kin)=790.511       temperature=985.882    |
 | Etotal =874.126    grad(E)=60.851     E(BOND)=220.425    E(ANGL)=370.373    |
 | E(IMPR)=95.978     E(VDW )=33.931     E(CDIH)=124.244    E(NOE )=29.175     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1660.028        E(kin)=840.165       temperature=1047.807   |
 | Etotal =819.864    grad(E)=61.776     E(BOND)=208.143    E(ANGL)=365.228    |
 | E(IMPR)=87.382     E(VDW )=32.909     E(CDIH)=93.294     E(NOE )=32.908     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1658.728        E(kin)=806.954       temperature=1006.388   |
 | Etotal =851.774    grad(E)=61.478     E(BOND)=235.092    E(ANGL)=361.540    |
 | E(IMPR)=93.582     E(VDW )=32.316     E(CDIH)=85.399     E(NOE )=43.845     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1639.979        E(kin)=806.416       temperature=1005.717   |
 | Etotal =833.563    grad(E)=58.173     E(BOND)=210.899    E(ANGL)=403.769    |
 | E(IMPR)=86.391     E(VDW )=33.455     E(CDIH)=80.453     E(NOE )=18.596     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1627.834        E(kin)=797.058       temperature=994.046    |
 | Etotal =830.776    grad(E)=59.697     E(BOND)=227.405    E(ANGL)=358.485    |
 | E(IMPR)=86.390     E(VDW )=37.037     E(CDIH)=89.358     E(NOE )=32.101     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1611.716        E(kin)=739.075       temperature=921.734    |
 | Etotal =872.640    grad(E)=63.438     E(BOND)=247.291    E(ANGL)=354.740    |
 | E(IMPR)=112.415    E(VDW )=41.826     E(CDIH)=84.445     E(NOE )=31.924     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1662.344        E(kin)=787.095       temperature=981.622    |
 | Etotal =875.248    grad(E)=61.401     E(BOND)=240.579    E(ANGL)=399.429    |
 | E(IMPR)=85.388     E(VDW )=45.042     E(CDIH)=92.456     E(NOE )=12.354     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1617.767        E(kin)=776.486       temperature=968.390    |
 | Etotal =841.281    grad(E)=62.792     E(BOND)=227.076    E(ANGL)=367.309    |
 | E(IMPR)=83.471     E(VDW )=43.879     E(CDIH)=84.714     E(NOE )=34.832     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1615.135        E(kin)=799.265       temperature=996.799    |
 | Etotal =815.871    grad(E)=62.285     E(BOND)=226.768    E(ANGL)=377.898    |
 | E(IMPR)=83.168     E(VDW )=43.606     E(CDIH)=63.248     E(NOE )=21.182     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1628.339        E(kin)=807.200       temperature=1006.696   |
 | Etotal =821.138    grad(E)=61.859     E(BOND)=231.419    E(ANGL)=376.033    |
 | E(IMPR)=84.065     E(VDW )=45.542     E(CDIH)=59.344     E(NOE )=24.734     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1626.985        E(kin)=830.864       temperature=1036.208   |
 | Etotal =796.121    grad(E)=59.038     E(BOND)=222.647    E(ANGL)=340.674    |
 | E(IMPR)=99.703     E(VDW )=48.939     E(CDIH)=60.049     E(NOE )=24.109     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1652.771        E(kin)=801.308       temperature=999.348    |
 | Etotal =851.462    grad(E)=63.828     E(BOND)=281.962    E(ANGL)=337.678    |
 | E(IMPR)=85.837     E(VDW )=51.815     E(CDIH)=67.404     E(NOE )=26.767     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1699.120        E(kin)=859.032       temperature=1071.338   |
 | Etotal =840.088    grad(E)=60.124     E(BOND)=232.067    E(ANGL)=378.896    |
 | E(IMPR)=73.822     E(VDW )=54.077     E(CDIH)=64.502     E(NOE )=36.724     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1676.338        E(kin)=805.278       temperature=1004.298   |
 | Etotal =871.060    grad(E)=62.585     E(BOND)=240.388    E(ANGL)=387.791    |
 | E(IMPR)=78.717     E(VDW )=51.722     E(CDIH)=61.779     E(NOE )=50.663     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1634.654        E(kin)=811.594       temperature=1012.175   |
 | Etotal =823.060    grad(E)=59.215     E(BOND)=235.557    E(ANGL)=369.817    |
 | E(IMPR)=79.864     E(VDW )=50.422     E(CDIH)=62.582     E(NOE )=24.818     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1630.421        E(kin)=829.355       temperature=1034.326   |
 | Etotal =801.066    grad(E)=59.826     E(BOND)=235.714    E(ANGL)=348.821    |
 | E(IMPR)=78.814     E(VDW )=49.205     E(CDIH)=67.610     E(NOE )=20.901     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1660.074        E(kin)=771.813       temperature=962.563    |
 | Etotal =888.261    grad(E)=63.372     E(BOND)=259.022    E(ANGL)=401.880    |
 | E(IMPR)=85.862     E(VDW )=46.456     E(CDIH)=68.196     E(NOE )=26.845     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1672.823        E(kin)=831.025       temperature=1036.408   |
 | Etotal =841.798    grad(E)=59.820     E(BOND)=241.437    E(ANGL)=369.716    |
 | E(IMPR)=86.088     E(VDW )=48.022     E(CDIH)=70.284     E(NOE )=26.252     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1623.154        E(kin)=774.553       temperature=965.980    |
 | Etotal =848.601    grad(E)=63.093     E(BOND)=249.179    E(ANGL)=392.254    |
 | E(IMPR)=69.669     E(VDW )=44.479     E(CDIH)=69.799     E(NOE )=23.222     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1655.321        E(kin)=792.056       temperature=987.809    |
 | Etotal =863.265    grad(E)=61.728     E(BOND)=263.705    E(ANGL)=345.347    |
 | E(IMPR)=90.757     E(VDW )=42.237     E(CDIH)=65.713     E(NOE )=55.506     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1654.110        E(kin)=795.629       temperature=992.264    |
 | Etotal =858.481    grad(E)=62.338     E(BOND)=239.783    E(ANGL)=391.026    |
 | E(IMPR)=58.013     E(VDW )=39.900     E(CDIH)=62.514     E(NOE )=67.244     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1665.884        E(kin)=798.094       temperature=995.338    |
 | Etotal =867.790    grad(E)=62.265     E(BOND)=226.727    E(ANGL)=401.167    |
 | E(IMPR)=88.616     E(VDW )=36.392     E(CDIH)=57.746     E(NOE )=57.142     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1674.743        E(kin)=798.518       temperature=995.868    |
 | Etotal =876.225    grad(E)=60.055     E(BOND)=228.735    E(ANGL)=394.218    |
 | E(IMPR)=92.437     E(VDW )=35.300     E(CDIH)=56.503     E(NOE )=69.033     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1675.329        E(kin)=789.384       temperature=984.476    |
 | Etotal =885.945    grad(E)=63.464     E(BOND)=281.227    E(ANGL)=389.697    |
 | E(IMPR)=85.869     E(VDW )=33.731     E(CDIH)=48.213     E(NOE )=47.207     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1650.139        E(kin)=807.543       temperature=1007.123   |
 | Etotal =842.596    grad(E)=61.094     E(BOND)=244.648    E(ANGL)=388.683    |
 | E(IMPR)=68.463     E(VDW )=29.505     E(CDIH)=59.790     E(NOE )=51.506     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1659.528        E(kin)=834.716       temperature=1041.011   |
 | Etotal =824.813    grad(E)=61.970     E(BOND)=256.372    E(ANGL)=342.126    |
 | E(IMPR)=86.963     E(VDW )=29.789     E(CDIH)=63.514     E(NOE )=46.048     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1597.219        E(kin)=817.079       temperature=1019.016   |
 | Etotal =780.140    grad(E)=59.311     E(BOND)=229.126    E(ANGL)=349.092    |
 | E(IMPR)=91.536     E(VDW )=32.859     E(CDIH)=46.411     E(NOE )=31.116     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1557.230        E(kin)=807.303       temperature=1006.824   |
 | Etotal =749.926    grad(E)=60.769     E(BOND)=237.052    E(ANGL)=329.450    |
 | E(IMPR)=81.973     E(VDW )=31.230     E(CDIH)=42.657     E(NOE )=27.564     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1554.380        E(kin)=776.041       temperature=967.835    |
 | Etotal =778.339    grad(E)=62.120     E(BOND)=255.812    E(ANGL)=370.742    |
 | E(IMPR)=60.849     E(VDW )=29.161     E(CDIH)=42.534     E(NOE )=19.241     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1575.490        E(kin)=787.277       temperature=981.848    |
 | Etotal =788.214    grad(E)=61.457     E(BOND)=233.401    E(ANGL)=381.766    |
 | E(IMPR)=70.353     E(VDW )=30.066     E(CDIH)=48.892     E(NOE )=23.737     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1560.614        E(kin)=785.054       temperature=979.076    |
 | Etotal =775.560    grad(E)=61.201     E(BOND)=213.820    E(ANGL)=377.891    |
 | E(IMPR)=73.359     E(VDW )=31.523     E(CDIH)=58.434     E(NOE )=20.533     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1576.674        E(kin)=799.850       temperature=997.529    |
 | Etotal =776.823    grad(E)=63.081     E(BOND)=247.582    E(ANGL)=351.706    |
 | E(IMPR)=83.503     E(VDW )=35.156     E(CDIH)=47.269     E(NOE )=11.608     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1581.507        E(kin)=811.758       temperature=1012.380   |
 | Etotal =769.749    grad(E)=59.993     E(BOND)=203.745    E(ANGL)=397.586    |
 | E(IMPR)=76.967     E(VDW )=33.709     E(CDIH)=37.759     E(NOE )=19.982     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1577.111        E(kin)=797.949       temperature=995.157    |
 | Etotal =779.163    grad(E)=59.567     E(BOND)=219.020    E(ANGL)=361.604    |
 | E(IMPR)=102.979    E(VDW )=38.866     E(CDIH)=29.557     E(NOE )=27.137     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1552.281        E(kin)=814.091       temperature=1015.290   |
 | Etotal =738.189    grad(E)=60.248     E(BOND)=213.125    E(ANGL)=344.052    |
 | E(IMPR)=84.056     E(VDW )=36.855     E(CDIH)=34.791     E(NOE )=25.311     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1592.961        E(kin)=809.950       temperature=1010.125   |
 | Etotal =783.011    grad(E)=62.524     E(BOND)=228.144    E(ANGL)=381.820    |
 | E(IMPR)=78.933     E(VDW )=33.547     E(CDIH)=42.492     E(NOE )=18.075     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1622.368        E(kin)=801.250       temperature=999.275    |
 | Etotal =821.118    grad(E)=63.276     E(BOND)=247.567    E(ANGL)=400.158    |
 | E(IMPR)=68.036     E(VDW )=26.467     E(CDIH)=41.049     E(NOE )=37.840     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1557.939        E(kin)=786.863       temperature=981.333    |
 | Etotal =771.076    grad(E)=62.802     E(BOND)=268.901    E(ANGL)=353.883    |
 | E(IMPR)=53.982     E(VDW )=24.743     E(CDIH)=47.672     E(NOE )=21.894     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1536.827        E(kin)=790.869       temperature=986.328    |
 | Etotal =745.958    grad(E)=59.224     E(BOND)=226.021    E(ANGL)=347.677    |
 | E(IMPR)=68.473     E(VDW )=21.456     E(CDIH)=55.142     E(NOE )=27.189     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1557.073        E(kin)=766.624       temperature=956.091    |
 | Etotal =790.450    grad(E)=62.970     E(BOND)=262.199    E(ANGL)=349.046    |
 | E(IMPR)=65.093     E(VDW )=20.271     E(CDIH)=52.404     E(NOE )=41.437     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1566.395        E(kin)=767.198       temperature=956.807    |
 | Etotal =799.197    grad(E)=64.170     E(BOND)=234.850    E(ANGL)=381.535    |
 | E(IMPR)=82.747     E(VDW )=20.239     E(CDIH)=55.752     E(NOE )=24.076     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1572.747        E(kin)=807.848       temperature=1007.504   |
 | Etotal =764.899    grad(E)=61.389     E(BOND)=214.090    E(ANGL)=378.188    |
 | E(IMPR)=77.200     E(VDW )=19.083     E(CDIH)=44.178     E(NOE )=32.159     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1567.253        E(kin)=817.759       temperature=1019.864   |
 | Etotal =749.494    grad(E)=62.907     E(BOND)=259.912    E(ANGL)=328.697    |
 | E(IMPR)=64.428     E(VDW )=20.647     E(CDIH)=50.263     E(NOE )=25.547     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1560.237        E(kin)=798.969       temperature=996.430    |
 | Etotal =761.268    grad(E)=63.410     E(BOND)=233.403    E(ANGL)=362.477    |
 | E(IMPR)=51.736     E(VDW )=21.174     E(CDIH)=67.201     E(NOE )=25.277     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1631.386        E(kin)=789.766       temperature=984.952    |
 | Etotal =841.620    grad(E)=64.951     E(BOND)=241.391    E(ANGL)=377.543    |
 | E(IMPR)=89.707     E(VDW )=20.995     E(CDIH)=57.291     E(NOE )=54.692     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1572.244        E(kin)=821.547       temperature=1024.588   |
 | Etotal =750.697    grad(E)=61.241     E(BOND)=230.401    E(ANGL)=343.871    |
 | E(IMPR)=77.407     E(VDW )=22.137     E(CDIH)=46.838     E(NOE )=30.043     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1551.534        E(kin)=774.796       temperature=966.282    |
 | Etotal =776.738    grad(E)=64.785     E(BOND)=246.069    E(ANGL)=360.716    |
 | E(IMPR)=85.294     E(VDW )=20.828     E(CDIH)=41.005     E(NOE )=22.826     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1549.501        E(kin)=781.069       temperature=974.105    |
 | Etotal =768.432    grad(E)=62.161     E(BOND)=239.279    E(ANGL)=374.102    |
 | E(IMPR)=58.978     E(VDW )=21.196     E(CDIH)=47.932     E(NOE )=26.945     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1584.596        E(kin)=807.006       temperature=1006.454   |
 | Etotal =777.589    grad(E)=60.351     E(BOND)=219.913    E(ANGL)=375.106    |
 | E(IMPR)=79.259     E(VDW )=21.695     E(CDIH)=62.321     E(NOE )=19.294     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1580.111        E(kin)=773.530       temperature=964.704    |
 | Etotal =806.581    grad(E)=65.799     E(BOND)=258.362    E(ANGL)=391.471    |
 | E(IMPR)=66.478     E(VDW )=18.650     E(CDIH)=54.329     E(NOE )=17.290     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1548.112        E(kin)=790.658       temperature=986.065    |
 | Etotal =757.454    grad(E)=62.622     E(BOND)=225.962    E(ANGL)=368.171    |
 | E(IMPR)=86.319     E(VDW )=14.272     E(CDIH)=43.864     E(NOE )=18.867     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1540.971        E(kin)=803.137       temperature=1001.627   |
 | Etotal =737.834    grad(E)=61.871     E(BOND)=271.302    E(ANGL)=337.524    |
 | E(IMPR)=63.489     E(VDW )=12.706     E(CDIH)=34.099     E(NOE )=18.714     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1572.151        E(kin)=789.656       temperature=984.815    |
 | Etotal =782.495    grad(E)=63.846     E(BOND)=262.962    E(ANGL)=365.729    |
 | E(IMPR)=81.975     E(VDW )=14.703     E(CDIH)=39.234     E(NOE )=17.894     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1587.644        E(kin)=854.081       temperature=1065.162   |
 | Etotal =733.563    grad(E)=61.371     E(BOND)=232.309    E(ANGL)=340.662    |
 | E(IMPR)=82.215     E(VDW )=15.507     E(CDIH)=46.459     E(NOE )=16.412     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1564.158        E(kin)=805.888       temperature=1005.059   |
 | Etotal =758.271    grad(E)=62.653     E(BOND)=251.785    E(ANGL)=350.056    |
 | E(IMPR)=76.687     E(VDW )=15.588     E(CDIH)=44.585     E(NOE )=19.570     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1545.348        E(kin)=789.219       temperature=984.270    |
 | Etotal =756.130    grad(E)=62.088     E(BOND)=231.303    E(ANGL)=378.336    |
 | E(IMPR)=79.922     E(VDW )=16.811     E(CDIH)=37.822     E(NOE )=11.936     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1595.759        E(kin)=823.505       temperature=1027.029   |
 | Etotal =772.254    grad(E)=62.237     E(BOND)=253.591    E(ANGL)=365.293    |
 | E(IMPR)=79.971     E(VDW )=19.384     E(CDIH)=40.801     E(NOE )=13.212     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1581.612        E(kin)=796.808       temperature=993.735    |
 | Etotal =784.804    grad(E)=63.403     E(BOND)=259.734    E(ANGL)=373.127    |
 | E(IMPR)=67.650     E(VDW )=17.666     E(CDIH)=47.337     E(NOE )=19.291     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1568.198        E(kin)=814.127       temperature=1015.334   |
 | Etotal =754.071    grad(E)=65.338     E(BOND)=270.025    E(ANGL)=355.926    |
 | E(IMPR)=63.895     E(VDW )=15.019     E(CDIH)=33.764     E(NOE )=15.441     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1521.052        E(kin)=764.227       temperature=953.102    |
 | Etotal =756.825    grad(E)=61.627     E(BOND)=238.576    E(ANGL)=391.402    |
 | E(IMPR)=59.821     E(VDW )=13.255     E(CDIH)=35.118     E(NOE )=18.652     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1579.121        E(kin)=867.305       temperature=1081.654   |
 | Etotal =711.816    grad(E)=61.185     E(BOND)=239.675    E(ANGL)=347.947    |
 | E(IMPR)=63.730     E(VDW )=13.011     E(CDIH)=37.378     E(NOE )=10.076     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1572.347        E(kin)=802.000       temperature=1000.210   |
 | Etotal =770.346    grad(E)=62.379     E(BOND)=247.119    E(ANGL)=343.868    |
 | E(IMPR)=96.370     E(VDW )=13.721     E(CDIH)=35.254     E(NOE )=34.013     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1598.462        E(kin)=749.914       temperature=935.252    |
 | Etotal =848.548    grad(E)=65.360     E(BOND)=279.081    E(ANGL)=396.500    |
 | E(IMPR)=93.415     E(VDW )=14.633     E(CDIH)=45.302     E(NOE )=19.618     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1624.233        E(kin)=819.857       temperature=1022.480   |
 | Etotal =804.376    grad(E)=65.331     E(BOND)=245.540    E(ANGL)=416.261    |
 | E(IMPR)=72.441     E(VDW )=15.376     E(CDIH)=47.227     E(NOE )=7.531      |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1544.652        E(kin)=786.038       temperature=980.303    |
 | Etotal =758.614    grad(E)=67.058     E(BOND)=284.168    E(ANGL)=343.010    |
 | E(IMPR)=58.685     E(VDW )=15.165     E(CDIH)=43.941     E(NOE )=13.645     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1585.938        E(kin)=791.568       temperature=987.199    |
 | Etotal =794.371    grad(E)=63.599     E(BOND)=269.435    E(ANGL)=356.193    |
 | E(IMPR)=85.688     E(VDW )=16.842     E(CDIH)=39.691     E(NOE )=26.520     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1624.572        E(kin)=783.059       temperature=976.588    |
 | Etotal =841.513    grad(E)=65.186     E(BOND)=284.064    E(ANGL)=385.554    |
 | E(IMPR)=85.563     E(VDW )=17.340     E(CDIH)=49.798     E(NOE )=19.194     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1630.019        E(kin)=793.645       temperature=989.791    |
 | Etotal =836.374    grad(E)=66.445     E(BOND)=271.177    E(ANGL)=387.127    |
 | E(IMPR)=80.143     E(VDW )=16.683     E(CDIH)=48.662     E(NOE )=32.582     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1567.239        E(kin)=825.519       temperature=1029.542   |
 | Etotal =741.719    grad(E)=63.467     E(BOND)=227.495    E(ANGL)=365.191    |
 | E(IMPR)=66.777     E(VDW )=16.491     E(CDIH)=36.687     E(NOE )=29.078     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1583.539        E(kin)=805.943       temperature=1005.127   |
 | Etotal =777.596    grad(E)=65.000     E(BOND)=248.681    E(ANGL)=384.097    |
 | E(IMPR)=82.732     E(VDW )=18.114     E(CDIH)=26.287     E(NOE )=17.685     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1590.537        E(kin)=811.682       temperature=1012.286   |
 | Etotal =778.854    grad(E)=62.627     E(BOND)=260.872    E(ANGL)=368.387    |
 | E(IMPR)=74.494     E(VDW )=17.870     E(CDIH)=37.964     E(NOE )=19.268     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1616.749        E(kin)=852.790       temperature=1063.553   |
 | Etotal =763.959    grad(E)=63.013     E(BOND)=253.578    E(ANGL)=367.040    |
 | E(IMPR)=58.861     E(VDW )=19.533     E(CDIH)=42.256     E(NOE )=22.690     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1618.443        E(kin)=858.151       temperature=1070.239   |
 | Etotal =760.291    grad(E)=60.390     E(BOND)=243.745    E(ANGL)=355.918    |
 | E(IMPR)=85.667     E(VDW )=20.583     E(CDIH)=37.638     E(NOE )=16.741     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1580.434        E(kin)=851.472       temperature=1061.909   |
 | Etotal =728.962    grad(E)=60.554     E(BOND)=240.157    E(ANGL)=337.046    |
 | E(IMPR)=75.757     E(VDW )=22.860     E(CDIH)=35.706     E(NOE )=17.436     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1615.769        E(kin)=812.596       temperature=1013.425   |
 | Etotal =803.172    grad(E)=63.829     E(BOND)=270.228    E(ANGL)=355.233    |
 | E(IMPR)=69.493     E(VDW )=24.466     E(CDIH)=34.949     E(NOE )=48.803     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1643.204        E(kin)=828.410       temperature=1033.147   |
 | Etotal =814.794    grad(E)=66.155     E(BOND)=240.727    E(ANGL)=395.064    |
 | E(IMPR)=85.482     E(VDW )=23.354     E(CDIH)=36.917     E(NOE )=33.250     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1621.985        E(kin)=837.286       temperature=1044.217   |
 | Etotal =784.698    grad(E)=63.758     E(BOND)=283.471    E(ANGL)=353.831    |
 | E(IMPR)=68.958     E(VDW )=21.449     E(CDIH)=39.109     E(NOE )=17.880     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1601.636        E(kin)=812.114       temperature=1012.823   |
 | Etotal =789.523    grad(E)=64.336     E(BOND)=237.096    E(ANGL)=378.532    |
 | E(IMPR)=88.360     E(VDW )=21.371     E(CDIH)=46.448     E(NOE )=17.715     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1608.766        E(kin)=779.940       temperature=972.698    |
 | Etotal =828.826    grad(E)=67.280     E(BOND)=276.676    E(ANGL)=388.132    |
 | E(IMPR)=77.019     E(VDW )=21.573     E(CDIH)=42.311     E(NOE )=23.116     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1628.699        E(kin)=801.082       temperature=999.065    |
 | Etotal =827.617    grad(E)=66.154     E(BOND)=275.714    E(ANGL)=389.690    |
 | E(IMPR)=76.420     E(VDW )=21.995     E(CDIH)=50.406     E(NOE )=13.392     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1628.020        E(kin)=815.556       temperature=1017.116   |
 | Etotal =812.464    grad(E)=65.794     E(BOND)=235.807    E(ANGL)=406.372    |
 | E(IMPR)=88.402     E(VDW )=20.782     E(CDIH)=51.540     E(NOE )=9.561      |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1587.933        E(kin)=832.708       temperature=1038.507   |
 | Etotal =755.225    grad(E)=62.908     E(BOND)=268.235    E(ANGL)=329.251    |
 | E(IMPR)=71.857     E(VDW )=18.105     E(CDIH)=44.426     E(NOE )=23.351     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1590.413        E(kin)=832.153       temperature=1037.815   |
 | Etotal =758.260    grad(E)=65.073     E(BOND)=248.397    E(ANGL)=347.521    |
 | E(IMPR)=98.743     E(VDW )=17.256     E(CDIH)=25.714     E(NOE )=20.629     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1606.550        E(kin)=814.092       temperature=1015.291   |
 | Etotal =792.457    grad(E)=65.411     E(BOND)=290.235    E(ANGL)=359.772    |
 | E(IMPR)=76.518     E(VDW )=16.192     E(CDIH)=26.078     E(NOE )=23.662     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1589.973        E(kin)=800.985       temperature=998.944    |
 | Etotal =788.988    grad(E)=66.751     E(BOND)=277.788    E(ANGL)=366.348    |
 | E(IMPR)=79.275     E(VDW )=17.865     E(CDIH)=30.245     E(NOE )=17.467     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1598.795        E(kin)=848.308       temperature=1057.963   |
 | Etotal =750.486    grad(E)=63.539     E(BOND)=239.407    E(ANGL)=380.462    |
 | E(IMPR)=67.054     E(VDW )=18.411     E(CDIH)=34.620     E(NOE )=10.531     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1607.075        E(kin)=757.081       temperature=944.189    |
 | Etotal =849.995    grad(E)=68.965     E(BOND)=302.093    E(ANGL)=403.411    |
 | E(IMPR)=75.556     E(VDW )=19.297     E(CDIH)=27.690     E(NOE )=21.948     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1619.873        E(kin)=766.773       temperature=956.277    |
 | Etotal =853.100    grad(E)=65.816     E(BOND)=269.219    E(ANGL)=408.026    |
 | E(IMPR)=104.795    E(VDW )=19.049     E(CDIH)=33.455     E(NOE )=18.557     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1614.580        E(kin)=784.769       temperature=978.721    |
 | Etotal =829.811    grad(E)=67.497     E(BOND)=289.557    E(ANGL)=394.275    |
 | E(IMPR)=85.481     E(VDW )=18.354     E(CDIH)=31.546     E(NOE )=10.598     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1605.764        E(kin)=814.671       temperature=1016.013   |
 | Etotal =791.093    grad(E)=62.880     E(BOND)=243.045    E(ANGL)=392.582    |
 | E(IMPR)=79.865     E(VDW )=16.007     E(CDIH)=36.386     E(NOE )=23.208     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1626.446        E(kin)=808.300       temperature=1008.068   |
 | Etotal =818.146    grad(E)=66.108     E(BOND)=263.327    E(ANGL)=422.741    |
 | E(IMPR)=79.076     E(VDW )=16.292     E(CDIH)=23.854     E(NOE )=12.854     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1618.473        E(kin)=804.630       temperature=1003.491   |
 | Etotal =813.842    grad(E)=66.360     E(BOND)=285.998    E(ANGL)=376.132    |
 | E(IMPR)=80.194     E(VDW )=15.466     E(CDIH)=30.691     E(NOE )=25.360     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1632.332        E(kin)=822.391       temperature=1025.640   |
 | Etotal =809.941    grad(E)=65.367     E(BOND)=260.832    E(ANGL)=405.089    |
 | E(IMPR)=77.619     E(VDW )=15.167     E(CDIH)=35.971     E(NOE )=15.263     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1630.542        E(kin)=840.929       temperature=1048.760   |
 | Etotal =789.614    grad(E)=63.112     E(BOND)=257.633    E(ANGL)=381.370    |
 | E(IMPR)=78.698     E(VDW )=14.519     E(CDIH)=35.457     E(NOE )=21.937     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1620.529        E(kin)=800.724       temperature=998.619    |
 | Etotal =819.805    grad(E)=66.423     E(BOND)=278.917    E(ANGL)=374.083    |
 | E(IMPR)=104.068    E(VDW )=13.804     E(CDIH)=29.641     E(NOE )=19.292     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1622.838        E(kin)=816.204       temperature=1017.924   |
 | Etotal =806.634    grad(E)=64.926     E(BOND)=261.033    E(ANGL)=391.690    |
 | E(IMPR)=94.174     E(VDW )=14.594     E(CDIH)=26.379     E(NOE )=18.765     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1600.364        E(kin)=814.917       temperature=1016.320   |
 | Etotal =785.447    grad(E)=63.592     E(BOND)=260.687    E(ANGL)=386.689    |
 | E(IMPR)=65.859     E(VDW )=14.419     E(CDIH)=30.968     E(NOE )=26.824     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1607.558        E(kin)=763.357       temperature=952.017    |
 | Etotal =844.201    grad(E)=66.704     E(BOND)=318.837    E(ANGL)=383.233    |
 | E(IMPR)=73.055     E(VDW )=15.779     E(CDIH)=35.905     E(NOE )=17.391     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1624.022        E(kin)=832.710       temperature=1038.510   |
 | Etotal =791.312    grad(E)=65.380     E(BOND)=261.053    E(ANGL)=382.617    |
 | E(IMPR)=76.849     E(VDW )=17.434     E(CDIH)=37.622     E(NOE )=15.737     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1625.207        E(kin)=839.148       temperature=1046.539   |
 | Etotal =786.060    grad(E)=64.290     E(BOND)=254.205    E(ANGL)=385.407    |
 | E(IMPR)=69.308     E(VDW )=16.932     E(CDIH)=46.775     E(NOE )=13.433     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1595.270        E(kin)=762.276       temperature=950.668    |
 | Etotal =832.994    grad(E)=67.343     E(BOND)=296.205    E(ANGL)=379.882    |
 | E(IMPR)=79.235     E(VDW )=15.040     E(CDIH)=43.305     E(NOE )=19.327     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1605.651        E(kin)=806.117       temperature=1005.344   |
 | Etotal =799.535    grad(E)=66.464     E(BOND)=280.467    E(ANGL)=376.862    |
 | E(IMPR)=65.424     E(VDW )=14.152     E(CDIH)=39.937     E(NOE )=22.692     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1622.352        E(kin)=819.350       temperature=1021.848   |
 | Etotal =803.002    grad(E)=66.317     E(BOND)=239.263    E(ANGL)=424.137    |
 | E(IMPR)=68.886     E(VDW )=13.430     E(CDIH)=42.134     E(NOE )=15.152     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1604.879        E(kin)=817.444       temperature=1019.470   |
 | Etotal =787.435    grad(E)=66.085     E(BOND)=261.914    E(ANGL)=365.623    |
 | E(IMPR)=92.843     E(VDW )=14.958     E(CDIH)=34.294     E(NOE )=17.804     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1590.201        E(kin)=770.901       temperature=961.425    |
 | Etotal =819.300    grad(E)=65.148     E(BOND)=245.654    E(ANGL)=400.130    |
 | E(IMPR)=94.602     E(VDW )=15.654     E(CDIH)=44.037     E(NOE )=19.222     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1588.714        E(kin)=779.494       temperature=972.141    |
 | Etotal =809.221    grad(E)=66.606     E(BOND)=256.751    E(ANGL)=419.966    |
 | E(IMPR)=65.391     E(VDW )=18.067     E(CDIH)=33.250     E(NOE )=15.795     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1590.855        E(kin)=769.987       temperature=960.286    |
 | Etotal =820.868    grad(E)=63.710     E(BOND)=253.869    E(ANGL)=404.033    |
 | E(IMPR)=86.971     E(VDW )=17.596     E(CDIH)=38.638     E(NOE )=19.760     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1590.757        E(kin)=824.871       temperature=1028.733   |
 | Etotal =765.887    grad(E)=65.384     E(BOND)=282.250    E(ANGL)=316.648    |
 | E(IMPR)=82.133     E(VDW )=18.106     E(CDIH)=46.226     E(NOE )=20.523     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1595.312        E(kin)=831.068       temperature=1036.462   |
 | Etotal =764.244    grad(E)=63.797     E(BOND)=232.582    E(ANGL)=374.430    |
 | E(IMPR)=80.910     E(VDW )=21.404     E(CDIH)=41.933     E(NOE )=12.985     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1615.198        E(kin)=831.725       temperature=1037.282   |
 | Etotal =783.473    grad(E)=64.200     E(BOND)=261.441    E(ANGL)=366.243    |
 | E(IMPR)=73.496     E(VDW )=23.957     E(CDIH)=34.767     E(NOE )=23.567     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1621.160        E(kin)=821.461       temperature=1024.480   |
 | Etotal =799.699    grad(E)=62.362     E(BOND)=246.204    E(ANGL)=387.432    |
 | E(IMPR)=95.020     E(VDW )=26.298     E(CDIH)=29.767     E(NOE )=14.978     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1627.015        E(kin)=777.030       temperature=969.069    |
 | Etotal =849.985    grad(E)=65.415     E(BOND)=272.650    E(ANGL)=411.226    |
 | E(IMPR)=80.764     E(VDW )=28.826     E(CDIH)=32.805     E(NOE )=23.715     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1570.008        E(kin)=795.980       temperature=992.702    |
 | Etotal =774.028    grad(E)=65.485     E(BOND)=254.893    E(ANGL)=366.142    |
 | E(IMPR)=74.541     E(VDW )=30.021     E(CDIH)=30.584     E(NOE )=17.847     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1607.429        E(kin)=838.925       temperature=1046.261   |
 | Etotal =768.504    grad(E)=62.708     E(BOND)=228.161    E(ANGL)=364.217    |
 | E(IMPR)=87.404     E(VDW )=29.781     E(CDIH)=38.053     E(NOE )=20.888     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1591.935        E(kin)=815.331       temperature=1016.835   |
 | Etotal =776.604    grad(E)=62.786     E(BOND)=235.088    E(ANGL)=385.266    |
 | E(IMPR)=78.804     E(VDW )=28.557     E(CDIH)=37.313     E(NOE )=11.576     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1605.669        E(kin)=784.717       temperature=978.656    |
 | Etotal =820.952    grad(E)=62.577     E(BOND)=232.603    E(ANGL)=412.670    |
 | E(IMPR)=79.657     E(VDW )=29.614     E(CDIH)=42.879     E(NOE )=23.529     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1649.723        E(kin)=826.515       temperature=1030.784   |
 | Etotal =823.208    grad(E)=64.198     E(BOND)=261.942    E(ANGL)=375.008    |
 | E(IMPR)=90.976     E(VDW )=30.347     E(CDIH)=43.002     E(NOE )=21.933     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1623.479        E(kin)=801.265       temperature=999.293    |
 | Etotal =822.215    grad(E)=63.762     E(BOND)=234.736    E(ANGL)=408.533    |
 | E(IMPR)=95.567     E(VDW )=27.854     E(CDIH)=39.055     E(NOE )=16.469     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1615.746        E(kin)=805.216       temperature=1004.221   |
 | Etotal =810.530    grad(E)=65.435     E(BOND)=263.737    E(ANGL)=403.564    |
 | E(IMPR)=67.888     E(VDW )=26.669     E(CDIH)=42.047     E(NOE )=6.625      |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1602.701        E(kin)=777.847       temperature=970.087    |
 | Etotal =824.855    grad(E)=64.619     E(BOND)=277.729    E(ANGL)=385.670    |
 | E(IMPR)=69.464     E(VDW )=26.677     E(CDIH)=40.963     E(NOE )=24.352     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1602.602        E(kin)=779.130       temperature=971.688    |
 | Etotal =823.472    grad(E)=65.197     E(BOND)=265.823    E(ANGL)=405.099    |
 | E(IMPR)=65.145     E(VDW )=25.839     E(CDIH)=42.710     E(NOE )=18.856     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1604.922        E(kin)=798.106       temperature=995.354    |
 | Etotal =806.816    grad(E)=65.388     E(BOND)=271.541    E(ANGL)=377.874    |
 | E(IMPR)=78.254     E(VDW )=25.007     E(CDIH)=36.053     E(NOE )=18.087     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1583.787        E(kin)=805.295       temperature=1004.319   |
 | Etotal =778.492    grad(E)=63.749     E(BOND)=253.640    E(ANGL)=392.763    |
 | E(IMPR)=63.050     E(VDW )=24.232     E(CDIH)=24.687     E(NOE )=20.120     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1603.417        E(kin)=780.326       temperature=973.179    |
 | Etotal =823.091    grad(E)=65.176     E(BOND)=263.810    E(ANGL)=395.888    |
 | E(IMPR)=95.088     E(VDW )=24.370     E(CDIH)=21.223     E(NOE )=22.712     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1600.637        E(kin)=813.532       temperature=1014.592   |
 | Etotal =787.105    grad(E)=65.746     E(BOND)=260.568    E(ANGL)=386.572    |
 | E(IMPR)=82.662     E(VDW )=22.169     E(CDIH)=22.309     E(NOE )=12.824     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1615.321        E(kin)=777.752       temperature=969.969    |
 | Etotal =837.569    grad(E)=66.185     E(BOND)=310.688    E(ANGL)=355.037    |
 | E(IMPR)=100.936    E(VDW )=22.090     E(CDIH)=32.476     E(NOE )=16.342     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1604.863        E(kin)=827.350       temperature=1031.826   |
 | Etotal =777.512    grad(E)=64.678     E(BOND)=274.969    E(ANGL)=360.474    |
 | E(IMPR)=64.257     E(VDW )=20.309     E(CDIH)=35.134     E(NOE )=22.369     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1602.415        E(kin)=781.102       temperature=974.147    |
 | Etotal =821.314    grad(E)=69.246     E(BOND)=275.669    E(ANGL)=401.140    |
 | E(IMPR)=67.682     E(VDW )=21.649     E(CDIH)=30.623     E(NOE )=24.550     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1604.354        E(kin)=805.792       temperature=1004.940   |
 | Etotal =798.562    grad(E)=64.086     E(BOND)=247.833    E(ANGL)=390.674    |
 | E(IMPR)=94.094     E(VDW )=21.858     E(CDIH)=29.782     E(NOE )=14.321     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1571.715        E(kin)=823.617       temperature=1027.169   |
 | Etotal =748.098    grad(E)=61.081     E(BOND)=238.113    E(ANGL)=359.152    |
 | E(IMPR)=75.008     E(VDW )=23.324     E(CDIH)=33.120     E(NOE )=19.382     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1616.009        E(kin)=789.252       temperature=984.312    |
 | Etotal =826.756    grad(E)=68.218     E(BOND)=253.968    E(ANGL)=431.951    |
 | E(IMPR)=80.646     E(VDW )=22.097     E(CDIH)=28.851     E(NOE )=9.242      |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1613.007        E(kin)=819.995       temperature=1022.653   |
 | Etotal =793.012    grad(E)=63.490     E(BOND)=237.599    E(ANGL)=394.613    |
 | E(IMPR)=93.180     E(VDW )=22.411     E(CDIH)=22.888     E(NOE )=22.322     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1601.485        E(kin)=790.521       temperature=985.894    |
 | Etotal =810.964    grad(E)=66.378     E(BOND)=260.910    E(ANGL)=414.061    |
 | E(IMPR)=67.982     E(VDW )=20.098     E(CDIH)=37.090     E(NOE )=10.822     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1602.980        E(kin)=785.133       temperature=979.175    |
 | Etotal =817.847    grad(E)=67.131     E(BOND)=288.544    E(ANGL)=388.063    |
 | E(IMPR)=65.336     E(VDW )=19.561     E(CDIH)=35.077     E(NOE )=21.265     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1614.757        E(kin)=806.972       temperature=1006.411   |
 | Etotal =807.786    grad(E)=62.254     E(BOND)=271.961    E(ANGL)=374.854    |
 | E(IMPR)=79.215     E(VDW )=18.856     E(CDIH)=39.546     E(NOE )=23.355     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1630.534        E(kin)=845.496       temperature=1054.456   |
 | Etotal =785.037    grad(E)=65.112     E(BOND)=252.850    E(ANGL)=358.608    |
 | E(IMPR)=95.738     E(VDW )=17.705     E(CDIH)=44.998     E(NOE )=15.139     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1596.231        E(kin)=813.517       temperature=1014.573   |
 | Etotal =782.714    grad(E)=62.734     E(BOND)=245.211    E(ANGL)=370.036    |
 | E(IMPR)=87.511     E(VDW )=19.681     E(CDIH)=41.107     E(NOE )=19.168     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1621.568        E(kin)=816.550       temperature=1018.355   |
 | Etotal =805.018    grad(E)=63.186     E(BOND)=248.890    E(ANGL)=385.090    |
 | E(IMPR)=93.349     E(VDW )=21.462     E(CDIH)=44.710     E(NOE )=11.516     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1616.071        E(kin)=818.308       temperature=1020.548   |
 | Etotal =797.763    grad(E)=61.986     E(BOND)=214.462    E(ANGL)=418.478    |
 | E(IMPR)=86.099     E(VDW )=23.900     E(CDIH)=42.321     E(NOE )=12.503     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1622.342        E(kin)=767.011       temperature=956.573    |
 | Etotal =855.331    grad(E)=66.062     E(BOND)=320.380    E(ANGL)=365.930    |
 | E(IMPR)=85.774     E(VDW )=26.025     E(CDIH)=35.458     E(NOE )=21.763     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1640.867        E(kin)=811.454       temperature=1012.000   |
 | Etotal =829.413    grad(E)=63.427     E(BOND)=266.901    E(ANGL)=393.344    |
 | E(IMPR)=81.897     E(VDW )=26.788     E(CDIH)=41.491     E(NOE )=18.992     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1624.995        E(kin)=807.537       temperature=1007.116   |
 | Etotal =817.458    grad(E)=61.387     E(BOND)=236.866    E(ANGL)=405.979    |
 | E(IMPR)=91.364     E(VDW )=25.811     E(CDIH)=43.733     E(NOE )=13.704     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1633.993        E(kin)=796.572       temperature=993.440    |
 | Etotal =837.421    grad(E)=63.965     E(BOND)=297.414    E(ANGL)=372.714    |
 | E(IMPR)=72.016     E(VDW )=25.946     E(CDIH)=50.736     E(NOE )=18.596     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1663.130        E(kin)=804.314       temperature=1003.095   |
 | Etotal =858.817    grad(E)=62.529     E(BOND)=313.265    E(ANGL)=362.440    |
 | E(IMPR)=87.562     E(VDW )=24.918     E(CDIH)=46.105     E(NOE )=24.526     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1624.878        E(kin)=782.315       temperature=975.660    |
 | Etotal =842.563    grad(E)=64.421     E(BOND)=290.823    E(ANGL)=382.411    |
 | E(IMPR)=90.744     E(VDW )=25.164     E(CDIH)=44.219     E(NOE )=9.202      |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1651.530        E(kin)=765.802       temperature=955.066    |
 | Etotal =885.728    grad(E)=65.923     E(BOND)=268.333    E(ANGL)=439.388    |
 | E(IMPR)=96.342     E(VDW )=24.243     E(CDIH)=42.680     E(NOE )=14.742     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1660.780        E(kin)=802.589       temperature=1000.945   |
 | Etotal =858.191    grad(E)=64.729     E(BOND)=255.773    E(ANGL)=436.658    |
 | E(IMPR)=80.826     E(VDW )=21.446     E(CDIH)=41.182     E(NOE )=22.305     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1642.209        E(kin)=747.680       temperature=932.465    |
 | Etotal =894.529    grad(E)=64.667     E(BOND)=297.826    E(ANGL)=417.402    |
 | E(IMPR)=104.036    E(VDW )=20.982     E(CDIH)=39.353     E(NOE )=14.930     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1595.987        E(kin)=801.166       temperature=999.170    |
 | Etotal =794.821    grad(E)=62.864     E(BOND)=227.748    E(ANGL)=386.992    |
 | E(IMPR)=93.088     E(VDW )=20.209     E(CDIH)=34.506     E(NOE )=32.278     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1622.043        E(kin)=781.905       temperature=975.148    |
 | Etotal =840.139    grad(E)=63.979     E(BOND)=298.249    E(ANGL)=398.097    |
 | E(IMPR)=73.467     E(VDW )=18.817     E(CDIH)=26.882     E(NOE )=24.627     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1647.699        E(kin)=784.660       temperature=978.585    |
 | Etotal =863.039    grad(E)=66.612     E(BOND)=282.848    E(ANGL)=413.773    |
 | E(IMPR)=95.303     E(VDW )=20.581     E(CDIH)=30.689     E(NOE )=19.846     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1599.907        E(kin)=809.795       temperature=1009.932   |
 | Etotal =790.111    grad(E)=65.121     E(BOND)=269.213    E(ANGL)=373.714    |
 | E(IMPR)=74.697     E(VDW )=17.410     E(CDIH)=36.976     E(NOE )=18.101     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1599.583        E(kin)=793.638       temperature=989.782    |
 | Etotal =805.945    grad(E)=64.345     E(BOND)=241.510    E(ANGL)=412.612    |
 | E(IMPR)=73.580     E(VDW )=17.220     E(CDIH)=47.346     E(NOE )=13.677     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1612.226        E(kin)=817.851       temperature=1019.978   |
 | Etotal =794.375    grad(E)=62.275     E(BOND)=241.603    E(ANGL)=392.287    |
 | E(IMPR)=85.542     E(VDW )=15.736     E(CDIH)=43.737     E(NOE )=15.470     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1618.337        E(kin)=791.571       temperature=987.204    |
 | Etotal =826.766    grad(E)=63.556     E(BOND)=252.539    E(ANGL)=410.794    |
 | E(IMPR)=73.496     E(VDW )=16.051     E(CDIH)=52.037     E(NOE )=21.849     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1621.221        E(kin)=800.139       temperature=997.889    |
 | Etotal =821.082    grad(E)=65.928     E(BOND)=286.881    E(ANGL)=363.471    |
 | E(IMPR)=81.799     E(VDW )=16.534     E(CDIH)=51.033     E(NOE )=21.364     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1605.041        E(kin)=828.459       temperature=1033.209   |
 | Etotal =776.582    grad(E)=63.909     E(BOND)=272.737    E(ANGL)=361.229    |
 | E(IMPR)=64.521     E(VDW )=17.477     E(CDIH)=34.561     E(NOE )=26.057     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1606.678        E(kin)=813.801       temperature=1014.928   |
 | Etotal =792.877    grad(E)=63.955     E(BOND)=259.159    E(ANGL)=381.597    |
 | E(IMPR)=79.031     E(VDW )=18.799     E(CDIH)=30.155     E(NOE )=24.137     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1623.387        E(kin)=770.107       temperature=960.435    |
 | Etotal =853.280    grad(E)=66.888     E(BOND)=251.527    E(ANGL)=427.135    |
 | E(IMPR)=104.126    E(VDW )=19.690     E(CDIH)=28.746     E(NOE )=22.056     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1624.284        E(kin)=781.521       temperature=974.670    |
 | Etotal =842.762    grad(E)=64.475     E(BOND)=289.291    E(ANGL)=391.537    |
 | E(IMPR)=85.648     E(VDW )=19.469     E(CDIH)=32.870     E(NOE )=23.947     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1627.286        E(kin)=809.849       temperature=1009.999   |
 | Etotal =817.436    grad(E)=65.151     E(BOND)=255.216    E(ANGL)=393.637    |
 | E(IMPR)=78.022     E(VDW )=20.140     E(CDIH)=34.950     E(NOE )=35.472     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1596.225        E(kin)=805.835       temperature=1004.993   |
 | Etotal =790.390    grad(E)=65.237     E(BOND)=269.278    E(ANGL)=373.320    |
 | E(IMPR)=71.660     E(VDW )=20.048     E(CDIH)=36.685     E(NOE )=19.400     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1625.733        E(kin)=824.828       temperature=1028.680   |
 | Etotal =800.905    grad(E)=68.356     E(BOND)=298.360    E(ANGL)=367.049    |
 | E(IMPR)=74.662     E(VDW )=21.080     E(CDIH)=28.010     E(NOE )=11.745     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1639.872        E(kin)=774.255       temperature=965.608    |
 | Etotal =865.617    grad(E)=66.378     E(BOND)=265.022    E(ANGL)=423.981    |
 | E(IMPR)=85.309     E(VDW )=23.005     E(CDIH)=33.304     E(NOE )=34.996     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1642.475        E(kin)=806.461       temperature=1005.773   |
 | Etotal =836.014    grad(E)=67.785     E(BOND)=304.936    E(ANGL)=360.274    |
 | E(IMPR)=90.050     E(VDW )=22.433     E(CDIH)=37.030     E(NOE )=21.291     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1635.564        E(kin)=776.570       temperature=968.495    |
 | Etotal =858.995    grad(E)=67.496     E(BOND)=289.273    E(ANGL)=404.516    |
 | E(IMPR)=89.532     E(VDW )=20.988     E(CDIH)=39.986     E(NOE )=14.700     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1640.161        E(kin)=792.428       temperature=988.272    |
 | Etotal =847.733    grad(E)=64.030     E(BOND)=299.069    E(ANGL)=379.670    |
 | E(IMPR)=83.504     E(VDW )=20.679     E(CDIH)=39.267     E(NOE )=25.543     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1644.500        E(kin)=869.758       temperature=1084.714   |
 | Etotal =774.742    grad(E)=63.045     E(BOND)=265.323    E(ANGL)=339.417    |
 | E(IMPR)=75.278     E(VDW )=18.012     E(CDIH)=40.256     E(NOE )=36.457     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1656.135        E(kin)=782.060       temperature=975.343    |
 | Etotal =874.075    grad(E)=64.320     E(BOND)=295.303    E(ANGL)=387.541    |
 | E(IMPR)=105.278    E(VDW )=16.188     E(CDIH)=39.052     E(NOE )=30.713     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1635.774        E(kin)=827.035       temperature=1031.432   |
 | Etotal =808.739    grad(E)=65.265     E(BOND)=272.234    E(ANGL)=366.576    |
 | E(IMPR)=82.133     E(VDW )=17.155     E(CDIH)=40.986     E(NOE )=29.654     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1603.508        E(kin)=820.758       temperature=1023.604   |
 | Etotal =782.750    grad(E)=63.184     E(BOND)=252.657    E(ANGL)=366.473    |
 | E(IMPR)=86.612     E(VDW )=14.534     E(CDIH)=33.548     E(NOE )=28.926     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1641.345        E(kin)=825.745       temperature=1029.823   |
 | Etotal =815.601    grad(E)=66.396     E(BOND)=270.201    E(ANGL)=392.879    |
 | E(IMPR)=86.993     E(VDW )=15.620     E(CDIH)=36.356     E(NOE )=13.551     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1620.271        E(kin)=797.281       temperature=994.324    |
 | Etotal =822.991    grad(E)=64.241     E(BOND)=274.527    E(ANGL)=404.034    |
 | E(IMPR)=78.938     E(VDW )=16.767     E(CDIH)=42.223     E(NOE )=6.501      |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1637.045        E(kin)=827.651       temperature=1032.201   |
 | Etotal =809.393    grad(E)=64.811     E(BOND)=271.457    E(ANGL)=369.430    |
 | E(IMPR)=96.514     E(VDW )=16.217     E(CDIH)=40.560     E(NOE )=15.216     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1594.186        E(kin)=791.657       temperature=987.311    |
 | Etotal =802.529    grad(E)=67.953     E(BOND)=295.833    E(ANGL)=368.583    |
 | E(IMPR)=72.160     E(VDW )=16.716     E(CDIH)=31.954     E(NOE )=17.284     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1592.675        E(kin)=835.214       temperature=1041.632   |
 | Etotal =757.461    grad(E)=62.740     E(BOND)=249.884    E(ANGL)=353.306    |
 | E(IMPR)=92.834     E(VDW )=15.752     E(CDIH)=28.906     E(NOE )=16.779     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1609.283        E(kin)=814.986       temperature=1016.405   |
 | Etotal =794.297    grad(E)=64.031     E(BOND)=257.342    E(ANGL)=377.051    |
 | E(IMPR)=89.594     E(VDW )=17.638     E(CDIH)=30.541     E(NOE )=22.131     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1618.039        E(kin)=803.720       temperature=1002.355   |
 | Etotal =814.319    grad(E)=65.424     E(BOND)=280.608    E(ANGL)=383.475    |
 | E(IMPR)=79.626     E(VDW )=18.289     E(CDIH)=23.372     E(NOE )=28.948     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1615.684        E(kin)=801.343       temperature=999.391    |
 | Etotal =814.341    grad(E)=64.672     E(BOND)=255.885    E(ANGL)=392.447    |
 | E(IMPR)=96.887     E(VDW )=16.570     E(CDIH)=20.830     E(NOE )=31.723     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1600.608        E(kin)=780.458       temperature=973.344    |
 | Etotal =820.150    grad(E)=65.597     E(BOND)=290.899    E(ANGL)=387.686    |
 | E(IMPR)=83.126     E(VDW )=17.130     E(CDIH)=25.324     E(NOE )=15.986     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1594.009        E(kin)=755.090       temperature=941.707    |
 | Etotal =838.919    grad(E)=68.951     E(BOND)=285.493    E(ANGL)=430.641    |
 | E(IMPR)=58.297     E(VDW )=15.578     E(CDIH)=23.991     E(NOE )=24.920     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1618.150        E(kin)=805.641       temperature=1004.752   |
 | Etotal =812.509    grad(E)=66.035     E(BOND)=270.849    E(ANGL)=372.295    |
 | E(IMPR)=92.886     E(VDW )=16.999     E(CDIH)=31.859     E(NOE )=27.621     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1611.281        E(kin)=819.384       temperature=1021.891   |
 | Etotal =791.897    grad(E)=65.945     E(BOND)=263.017    E(ANGL)=392.832    |
 | E(IMPR)=60.551     E(VDW )=16.762     E(CDIH)=40.865     E(NOE )=17.869     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1608.569        E(kin)=836.374       temperature=1043.079   |
 | Etotal =772.196    grad(E)=62.316     E(BOND)=242.684    E(ANGL)=365.611    |
 | E(IMPR)=91.091     E(VDW )=16.399     E(CDIH)=45.791     E(NOE )=10.620     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1592.470        E(kin)=758.306       temperature=945.717    |
 | Etotal =834.164    grad(E)=68.212     E(BOND)=281.294    E(ANGL)=377.934    |
 | E(IMPR)=105.903    E(VDW )=14.423     E(CDIH)=39.311     E(NOE )=15.298     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1641.174        E(kin)=774.737       temperature=966.209    |
 | Etotal =866.437    grad(E)=65.070     E(BOND)=268.089    E(ANGL)=446.838    |
 | E(IMPR)=76.982     E(VDW )=15.116     E(CDIH)=54.155     E(NOE )=5.256      |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1596.234        E(kin)=828.502       temperature=1033.262   |
 | Etotal =767.732    grad(E)=66.759     E(BOND)=266.529    E(ANGL)=366.324    |
 | E(IMPR)=61.368     E(VDW )=17.257     E(CDIH)=43.194     E(NOE )=13.060     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1615.638        E(kin)=788.826       temperature=983.780    |
 | Etotal =826.813    grad(E)=63.743     E(BOND)=260.673    E(ANGL)=413.319    |
 | E(IMPR)=80.539     E(VDW )=18.225     E(CDIH)=39.745     E(NOE )=14.311     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1645.929        E(kin)=772.395       temperature=963.289    |
 | Etotal =873.534    grad(E)=65.106     E(BOND)=295.918    E(ANGL)=404.857    |
 | E(IMPR)=98.979     E(VDW )=16.703     E(CDIH)=41.765     E(NOE )=15.312     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1652.753        E(kin)=883.914       temperature=1102.368   |
 | Etotal =768.839    grad(E)=63.089     E(BOND)=265.801    E(ANGL)=345.679    |
 | E(IMPR)=87.878     E(VDW )=16.859     E(CDIH)=37.056     E(NOE )=15.565     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1648.242        E(kin)=785.681       temperature=979.858    |
 | Etotal =862.561    grad(E)=68.054     E(BOND)=302.203    E(ANGL)=392.788    |
 | E(IMPR)=83.276     E(VDW )=17.174     E(CDIH)=45.562     E(NOE )=21.558     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1623.588        E(kin)=796.804       temperature=993.730    |
 | Etotal =826.784    grad(E)=66.822     E(BOND)=274.170    E(ANGL)=391.763    |
 | E(IMPR)=83.600     E(VDW )=16.337     E(CDIH)=36.899     E(NOE )=24.015     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1623.900        E(kin)=844.841       temperature=1053.638   |
 | Etotal =779.059    grad(E)=65.301     E(BOND)=235.213    E(ANGL)=403.627    |
 | E(IMPR)=74.365     E(VDW )=18.245     E(CDIH)=37.387     E(NOE )=10.223     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1593.543        E(kin)=767.268       temperature=956.895    |
 | Etotal =826.274    grad(E)=66.034     E(BOND)=265.867    E(ANGL)=397.271    |
 | E(IMPR)=84.084     E(VDW )=19.267     E(CDIH)=38.145     E(NOE )=21.640     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1601.665        E(kin)=822.813       temperature=1026.167   |
 | Etotal =778.852    grad(E)=63.115     E(BOND)=261.774    E(ANGL)=359.777    |
 | E(IMPR)=78.654     E(VDW )=21.260     E(CDIH)=38.934     E(NOE )=18.452     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1623.040        E(kin)=790.970       temperature=986.454    |
 | Etotal =832.070    grad(E)=66.476     E(BOND)=275.624    E(ANGL)=402.253    |
 | E(IMPR)=90.032     E(VDW )=20.319     E(CDIH)=22.762     E(NOE )=21.081     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1654.781        E(kin)=786.157       temperature=980.452    |
 | Etotal =868.624    grad(E)=67.746     E(BOND)=294.190    E(ANGL)=403.740    |
 | E(IMPR)=92.398     E(VDW )=21.326     E(CDIH)=27.811     E(NOE )=29.159     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1638.728        E(kin)=809.258       temperature=1009.261   |
 | Etotal =829.471    grad(E)=65.425     E(BOND)=261.030    E(ANGL)=399.445    |
 | E(IMPR)=99.275     E(VDW )=20.446     E(CDIH)=30.610     E(NOE )=18.664     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1617.631        E(kin)=805.684       temperature=1004.805   |
 | Etotal =811.947    grad(E)=63.645     E(BOND)=250.689    E(ANGL)=406.708    |
 | E(IMPR)=83.065     E(VDW )=21.288     E(CDIH)=43.765     E(NOE )=6.432      |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1625.419        E(kin)=823.589       temperature=1027.134   |
 | Etotal =801.830    grad(E)=64.141     E(BOND)=269.263    E(ANGL)=356.770    |
 | E(IMPR)=92.068     E(VDW )=20.755     E(CDIH)=35.079     E(NOE )=27.896     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1634.234        E(kin)=823.086       temperature=1026.507   |
 | Etotal =811.148    grad(E)=65.636     E(BOND)=279.466    E(ANGL)=373.672    |
 | E(IMPR)=84.349     E(VDW )=21.157     E(CDIH)=33.835     E(NOE )=18.670     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1626.620        E(kin)=746.373       temperature=930.835    |
 | Etotal =880.247    grad(E)=70.279     E(BOND)=339.250    E(ANGL)=390.803    |
 | E(IMPR)=92.227     E(VDW )=19.947     E(CDIH)=27.590     E(NOE )=10.431     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1617.630        E(kin)=811.314       temperature=1011.826   |
 | Etotal =806.315    grad(E)=66.556     E(BOND)=314.267    E(ANGL)=365.108    |
 | E(IMPR)=69.464     E(VDW )=19.984     E(CDIH)=23.711     E(NOE )=13.780     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1614.039        E(kin)=822.700       temperature=1026.026   |
 | Etotal =791.339    grad(E)=67.597     E(BOND)=265.550    E(ANGL)=389.255    |
 | E(IMPR)=85.447     E(VDW )=20.655     E(CDIH)=22.505     E(NOE )=7.928      |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1602.111        E(kin)=821.374       temperature=1024.372   |
 | Etotal =780.737    grad(E)=65.925     E(BOND)=270.865    E(ANGL)=359.366    |
 | E(IMPR)=93.573     E(VDW )=20.391     E(CDIH)=19.413     E(NOE )=17.129     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1612.811        E(kin)=801.339       temperature=999.386    |
 | Etotal =811.472    grad(E)=66.524     E(BOND)=279.094    E(ANGL)=389.771    |
 | E(IMPR)=71.197     E(VDW )=20.528     E(CDIH)=19.506     E(NOE )=31.377     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1619.337        E(kin)=769.206       temperature=959.312    |
 | Etotal =850.130    grad(E)=66.193     E(BOND)=254.725    E(ANGL)=437.622    |
 | E(IMPR)=85.776     E(VDW )=19.968     E(CDIH)=21.223     E(NOE )=30.815     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1611.894        E(kin)=799.377       temperature=996.939    |
 | Etotal =812.517    grad(E)=67.014     E(BOND)=263.339    E(ANGL)=412.194    |
 | E(IMPR)=71.481     E(VDW )=19.143     E(CDIH)=19.299     E(NOE )=27.062     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1580.643        E(kin)=789.273       temperature=984.337    |
 | Etotal =791.370    grad(E)=66.493     E(BOND)=296.387    E(ANGL)=375.532    |
 | E(IMPR)=62.807     E(VDW )=18.177     E(CDIH)=24.372     E(NOE )=14.095     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1605.398        E(kin)=780.715       temperature=973.665    |
 | Etotal =824.683    grad(E)=68.929     E(BOND)=306.177    E(ANGL)=374.663    |
 | E(IMPR)=76.785     E(VDW )=18.561     E(CDIH)=25.903     E(NOE )=22.594     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1593.788        E(kin)=797.513       temperature=994.614    |
 | Etotal =796.276    grad(E)=65.116     E(BOND)=252.570    E(ANGL)=398.953    |
 | E(IMPR)=80.234     E(VDW )=17.532     E(CDIH)=33.747     E(NOE )=13.239     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1596.117        E(kin)=775.114       temperature=966.680    |
 | Etotal =821.002    grad(E)=68.530     E(BOND)=281.995    E(ANGL)=363.843    |
 | E(IMPR)=109.847    E(VDW )=15.825     E(CDIH)=30.574     E(NOE )=18.918     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1614.717        E(kin)=751.857       temperature=937.674    |
 | Etotal =862.860    grad(E)=68.900     E(BOND)=306.033    E(ANGL)=415.166    |
 | E(IMPR)=81.640     E(VDW )=15.897     E(CDIH)=27.870     E(NOE )=16.255     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1608.025        E(kin)=780.487       temperature=973.380    |
 | Etotal =827.538    grad(E)=69.696     E(BOND)=294.589    E(ANGL)=390.494    |
 | E(IMPR)=81.428     E(VDW )=16.743     E(CDIH)=34.523     E(NOE )=9.762      |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1630.203        E(kin)=805.876       temperature=1005.045   |
 | Etotal =824.327    grad(E)=68.149     E(BOND)=289.403    E(ANGL)=371.674    |
 | E(IMPR)=92.182     E(VDW )=17.573     E(CDIH)=40.812     E(NOE )=12.684     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1648.191        E(kin)=762.079       temperature=950.423    |
 | Etotal =886.112    grad(E)=70.453     E(BOND)=308.305    E(ANGL)=426.376    |
 | E(IMPR)=76.314     E(VDW )=18.438     E(CDIH)=48.000     E(NOE )=8.679      |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1648.618        E(kin)=850.170       temperature=1060.286   |
 | Etotal =798.448    grad(E)=64.614     E(BOND)=298.538    E(ANGL)=334.551    |
 | E(IMPR)=87.631     E(VDW )=16.788     E(CDIH)=48.242     E(NOE )=12.697     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1641.433        E(kin)=763.840       temperature=952.619    |
 | Etotal =877.593    grad(E)=69.269     E(BOND)=305.684    E(ANGL)=400.540    |
 | E(IMPR)=93.217     E(VDW )=15.309     E(CDIH)=44.596     E(NOE )=18.248     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1645.214        E(kin)=832.259       temperature=1037.947   |
 | Etotal =812.955    grad(E)=68.955     E(BOND)=315.498    E(ANGL)=342.720    |
 | E(IMPR)=77.410     E(VDW )=16.477     E(CDIH)=43.586     E(NOE )=17.264     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1633.556        E(kin)=821.242       temperature=1024.208   |
 | Etotal =812.313    grad(E)=67.745     E(BOND)=296.416    E(ANGL)=383.409    |
 | E(IMPR)=72.779     E(VDW )=17.321     E(CDIH)=30.893     E(NOE )=11.496     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1636.050        E(kin)=870.719       temperature=1085.913   |
 | Etotal =765.331    grad(E)=66.265     E(BOND)=277.197    E(ANGL)=346.517    |
 | E(IMPR)=72.390     E(VDW )=16.623     E(CDIH)=37.869     E(NOE )=14.735     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1630.889        E(kin)=791.220       temperature=986.765    |
 | Etotal =839.670    grad(E)=68.149     E(BOND)=281.694    E(ANGL)=394.716    |
 | E(IMPR)=77.503     E(VDW )=15.913     E(CDIH)=39.438     E(NOE )=30.406     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1647.296        E(kin)=772.418       temperature=963.317    |
 | Etotal =874.878    grad(E)=72.052     E(BOND)=319.916    E(ANGL)=389.562    |
 | E(IMPR)=83.657     E(VDW )=15.953     E(CDIH)=39.048     E(NOE )=26.742     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1631.783        E(kin)=791.906       temperature=987.621    |
 | Etotal =839.877    grad(E)=69.093     E(BOND)=263.630    E(ANGL)=429.183    |
 | E(IMPR)=82.275     E(VDW )=16.325     E(CDIH)=37.148     E(NOE )=11.317     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1624.654        E(kin)=807.843       temperature=1007.497   |
 | Etotal =816.811    grad(E)=68.196     E(BOND)=282.464    E(ANGL)=394.183    |
 | E(IMPR)=68.280     E(VDW )=15.676     E(CDIH)=43.165     E(NOE )=13.042     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1620.095        E(kin)=781.145       temperature=974.201    |
 | Etotal =838.950    grad(E)=68.907     E(BOND)=314.449    E(ANGL)=383.407    |
 | E(IMPR)=74.153     E(VDW )=15.045     E(CDIH)=37.260     E(NOE )=14.636     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1608.420        E(kin)=773.639       temperature=964.840    |
 | Etotal =834.781    grad(E)=69.760     E(BOND)=323.615    E(ANGL)=366.319    |
 | E(IMPR)=91.679     E(VDW )=14.431     E(CDIH)=24.762     E(NOE )=13.976     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2699.456        E(kin)=792.572       temperature=988.452    |
 | Etotal =1906.884   grad(E)=145.902    E(BOND)=303.325    E(ANGL)=937.605    |
 | E(IMPR)=597.408    E(VDW )=14.674     E(CDIH)=30.849     E(NOE )=23.022     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1808.744        E(kin)=804.244       temperature=1003.009   |
 | Etotal =1004.500   grad(E)=106.865    E(BOND)=292.457    E(ANGL)=414.064    |
 | E(IMPR)=223.728    E(VDW )=15.241     E(CDIH)=36.888     E(NOE )=22.122     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1738.988        E(kin)=851.022       temperature=1061.347   |
 | Etotal =887.966    grad(E)=103.573    E(BOND)=231.011    E(ANGL)=416.285    |
 | E(IMPR)=175.133    E(VDW )=15.481     E(CDIH)=30.231     E(NOE )=19.826     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1733.861        E(kin)=823.067       temperature=1026.484   |
 | Etotal =910.794    grad(E)=100.465    E(BOND)=312.754    E(ANGL)=399.681    |
 | E(IMPR)=134.132    E(VDW )=14.902     E(CDIH)=31.356     E(NOE )=17.969     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1718.083        E(kin)=804.312       temperature=1003.093   |
 | Etotal =913.771    grad(E)=95.412     E(BOND)=307.162    E(ANGL)=416.096    |
 | E(IMPR)=122.717    E(VDW )=15.238     E(CDIH)=34.882     E(NOE )=17.675     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1717.551        E(kin)=785.960       temperature=980.205    |
 | Etotal =931.592    grad(E)=98.110     E(BOND)=259.377    E(ANGL)=445.082    |
 | E(IMPR)=162.278    E(VDW )=16.188     E(CDIH)=32.297     E(NOE )=16.370     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1742.903        E(kin)=799.907       temperature=997.600    |
 | Etotal =942.995    grad(E)=101.005    E(BOND)=341.348    E(ANGL)=420.656    |
 | E(IMPR)=103.576    E(VDW )=17.934     E(CDIH)=38.253     E(NOE )=21.229     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1762.358        E(kin)=784.966       temperature=978.967    |
 | Etotal =977.391    grad(E)=103.056    E(BOND)=308.986    E(ANGL)=448.827    |
 | E(IMPR)=143.836    E(VDW )=19.982     E(CDIH)=36.309     E(NOE )=19.451     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1744.035        E(kin)=821.024       temperature=1023.935   |
 | Etotal =923.011    grad(E)=95.037     E(BOND)=280.473    E(ANGL)=437.008    |
 | E(IMPR)=133.020    E(VDW )=22.488     E(CDIH)=32.025     E(NOE )=17.998     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1726.070        E(kin)=819.960       temperature=1022.609   |
 | Etotal =906.110    grad(E)=97.143     E(BOND)=254.122    E(ANGL)=443.201    |
 | E(IMPR)=134.147    E(VDW )=23.552     E(CDIH)=32.620     E(NOE )=18.469     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1735.002        E(kin)=820.648       temperature=1023.466   |
 | Etotal =914.354    grad(E)=96.926     E(BOND)=314.215    E(ANGL)=389.830    |
 | E(IMPR)=133.290    E(VDW )=23.291     E(CDIH)=25.475     E(NOE )=28.254     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1753.265        E(kin)=752.247       temperature=938.161    |
 | Etotal =1001.018   grad(E)=101.632    E(BOND)=274.853    E(ANGL)=500.177    |
 | E(IMPR)=153.862    E(VDW )=23.341     E(CDIH)=29.955     E(NOE )=18.830     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1734.963        E(kin)=804.415       temperature=1003.223   |
 | Etotal =930.548    grad(E)=97.783     E(BOND)=289.663    E(ANGL)=438.672    |
 | E(IMPR)=126.248    E(VDW )=23.639     E(CDIH)=24.234     E(NOE )=28.092     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1733.834        E(kin)=811.886       temperature=1012.539   |
 | Etotal =921.948    grad(E)=99.636     E(BOND)=293.812    E(ANGL)=417.729    |
 | E(IMPR)=142.326    E(VDW )=22.732     E(CDIH)=24.221     E(NOE )=21.129     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1745.404        E(kin)=829.303       temperature=1034.261   |
 | Etotal =916.101    grad(E)=101.810    E(BOND)=307.163    E(ANGL)=395.308    |
 | E(IMPR)=132.099    E(VDW )=23.148     E(CDIH)=24.727     E(NOE )=33.656     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1746.407        E(kin)=825.077       temperature=1028.990   |
 | Etotal =921.330    grad(E)=99.859     E(BOND)=316.852    E(ANGL)=388.069    |
 | E(IMPR)=151.552    E(VDW )=22.855     E(CDIH)=23.584     E(NOE )=18.419     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1721.254        E(kin)=785.607       temperature=979.766    |
 | Etotal =935.647    grad(E)=98.086     E(BOND)=286.411    E(ANGL)=465.209    |
 | E(IMPR)=101.296    E(VDW )=24.105     E(CDIH)=28.772     E(NOE )=29.854     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1733.027        E(kin)=795.426       temperature=992.011    |
 | Etotal =937.602    grad(E)=100.815    E(BOND)=299.893    E(ANGL)=420.189    |
 | E(IMPR)=141.783    E(VDW )=25.117     E(CDIH)=33.153     E(NOE )=17.466     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1759.774        E(kin)=814.239       temperature=1015.474   |
 | Etotal =945.535    grad(E)=103.116    E(BOND)=306.851    E(ANGL)=419.941    |
 | E(IMPR)=145.810    E(VDW )=26.465     E(CDIH)=30.126     E(NOE )=16.341     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1750.178        E(kin)=780.261       temperature=973.098    |
 | Etotal =969.917    grad(E)=102.370    E(BOND)=351.619    E(ANGL)=410.638    |
 | E(IMPR)=123.347    E(VDW )=26.255     E(CDIH)=26.366     E(NOE )=31.692     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1738.271        E(kin)=852.064       temperature=1062.647   |
 | Etotal =886.207    grad(E)=93.638     E(BOND)=289.022    E(ANGL)=399.066    |
 | E(IMPR)=121.789    E(VDW )=24.637     E(CDIH)=28.886     E(NOE )=22.807     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1750.717        E(kin)=787.610       temperature=982.264    |
 | Etotal =963.107    grad(E)=103.770    E(BOND)=300.242    E(ANGL)=467.530    |
 | E(IMPR)=124.265    E(VDW )=24.270     E(CDIH)=29.398     E(NOE )=17.401     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1726.409        E(kin)=787.377       temperature=981.974    |
 | Etotal =939.032    grad(E)=99.422     E(BOND)=309.254    E(ANGL)=436.310    |
 | E(IMPR)=125.266    E(VDW )=21.816     E(CDIH)=28.780     E(NOE )=17.606     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1735.619        E(kin)=796.380       temperature=993.200    |
 | Etotal =939.240    grad(E)=99.781     E(BOND)=274.156    E(ANGL)=452.198    |
 | E(IMPR)=137.124    E(VDW )=20.339     E(CDIH)=31.660     E(NOE )=23.763     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1726.737        E(kin)=817.399       temperature=1019.415   |
 | Etotal =909.338    grad(E)=101.947    E(BOND)=284.419    E(ANGL)=432.435    |
 | E(IMPR)=130.685    E(VDW )=19.506     E(CDIH)=25.021     E(NOE )=17.271     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1699.533        E(kin)=801.143       temperature=999.141    |
 | Etotal =898.391    grad(E)=99.800     E(BOND)=262.650    E(ANGL)=440.266    |
 | E(IMPR)=135.504    E(VDW )=18.835     E(CDIH)=23.524     E(NOE )=17.612     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1701.309        E(kin)=811.773       temperature=1012.398   |
 | Etotal =889.536    grad(E)=97.956     E(BOND)=297.644    E(ANGL)=428.826    |
 | E(IMPR)=100.410    E(VDW )=17.518     E(CDIH)=27.945     E(NOE )=17.194     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1728.545        E(kin)=829.385       temperature=1034.363   |
 | Etotal =899.160    grad(E)=102.670    E(BOND)=319.494    E(ANGL)=394.531    |
 | E(IMPR)=124.945    E(VDW )=16.726     E(CDIH)=26.264     E(NOE )=17.201     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1701.887        E(kin)=807.372       temperature=1006.909   |
 | Etotal =894.515    grad(E)=93.687     E(BOND)=266.104    E(ANGL)=457.242    |
 | E(IMPR)=104.650    E(VDW )=16.505     E(CDIH)=32.395     E(NOE )=17.619     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1701.149        E(kin)=831.070       temperature=1036.464   |
 | Etotal =870.079    grad(E)=94.634     E(BOND)=269.897    E(ANGL)=441.794    |
 | E(IMPR)=98.178     E(VDW )=15.174     E(CDIH)=30.064     E(NOE )=14.971     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1723.621        E(kin)=754.646       temperature=941.152    |
 | Etotal =968.976    grad(E)=104.899    E(BOND)=334.658    E(ANGL)=449.057    |
 | E(IMPR)=120.359    E(VDW )=16.558     E(CDIH)=28.557     E(NOE )=19.787     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1740.783        E(kin)=776.609       temperature=968.544    |
 | Etotal =964.175    grad(E)=102.552    E(BOND)=346.167    E(ANGL)=446.538    |
 | E(IMPR)=106.222    E(VDW )=16.891     E(CDIH)=30.106     E(NOE )=18.250     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1719.610        E(kin)=847.160       temperature=1056.531   |
 | Etotal =872.450    grad(E)=100.859    E(BOND)=294.478    E(ANGL)=405.448    |
 | E(IMPR)=108.193    E(VDW )=18.265     E(CDIH)=29.923     E(NOE )=16.142     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1746.253        E(kin)=759.208       temperature=946.842    |
 | Etotal =987.046    grad(E)=107.450    E(BOND)=306.424    E(ANGL)=473.084    |
 | E(IMPR)=142.623    E(VDW )=18.254     E(CDIH)=32.951     E(NOE )=13.709     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1727.991        E(kin)=822.410       temperature=1025.664   |
 | Etotal =905.581    grad(E)=103.592    E(BOND)=242.284    E(ANGL)=472.665    |
 | E(IMPR)=117.139    E(VDW )=17.847     E(CDIH)=33.149     E(NOE )=22.497     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1730.889        E(kin)=777.720       temperature=969.929    |
 | Etotal =953.169    grad(E)=105.473    E(BOND)=307.396    E(ANGL)=436.070    |
 | E(IMPR)=140.707    E(VDW )=16.977     E(CDIH)=27.726     E(NOE )=24.293     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1718.576        E(kin)=775.120       temperature=966.687    |
 | Etotal =943.456    grad(E)=102.894    E(BOND)=272.656    E(ANGL)=480.984    |
 | E(IMPR)=126.673    E(VDW )=17.088     E(CDIH)=26.736     E(NOE )=19.319     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1737.333        E(kin)=852.506       temperature=1063.198   |
 | Etotal =884.827    grad(E)=103.238    E(BOND)=277.620    E(ANGL)=416.504    |
 | E(IMPR)=113.735    E(VDW )=17.916     E(CDIH)=34.328     E(NOE )=24.725     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1736.619        E(kin)=743.803       temperature=927.631    |
 | Etotal =992.815    grad(E)=104.938    E(BOND)=337.431    E(ANGL)=457.737    |
 | E(IMPR)=113.368    E(VDW )=19.240     E(CDIH)=36.232     E(NOE )=28.808     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1735.573        E(kin)=798.619       temperature=995.994    |
 | Etotal =936.954    grad(E)=96.375     E(BOND)=305.567    E(ANGL)=434.815    |
 | E(IMPR)=113.935    E(VDW )=19.194     E(CDIH)=36.006     E(NOE )=27.436     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1755.352        E(kin)=810.230       temperature=1010.474   |
 | Etotal =945.122    grad(E)=100.472    E(BOND)=318.249    E(ANGL)=424.839    |
 | E(IMPR)=120.532    E(VDW )=19.242     E(CDIH)=35.869     E(NOE )=26.390     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1742.657        E(kin)=834.447       temperature=1040.677   |
 | Etotal =908.210    grad(E)=100.321    E(BOND)=275.190    E(ANGL)=466.944    |
 | E(IMPR)=90.851     E(VDW )=20.057     E(CDIH)=37.492     E(NOE )=17.676     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1747.151        E(kin)=795.906       temperature=992.610    |
 | Etotal =951.245    grad(E)=107.686    E(BOND)=287.883    E(ANGL)=435.530    |
 | E(IMPR)=146.182    E(VDW )=21.002     E(CDIH)=34.160     E(NOE )=26.488     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1728.101        E(kin)=798.462       temperature=995.798    |
 | Etotal =929.639    grad(E)=100.694    E(BOND)=294.216    E(ANGL)=431.157    |
 | E(IMPR)=123.665    E(VDW )=20.782     E(CDIH)=32.816     E(NOE )=27.003     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1738.560        E(kin)=820.781       temperature=1023.633   |
 | Etotal =917.779    grad(E)=105.000    E(BOND)=257.322    E(ANGL)=455.563    |
 | E(IMPR)=129.180    E(VDW )=20.605     E(CDIH)=31.965     E(NOE )=23.143     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1713.101        E(kin)=797.843       temperature=995.025    |
 | Etotal =915.258    grad(E)=102.358    E(BOND)=287.902    E(ANGL)=432.189    |
 | E(IMPR)=120.541    E(VDW )=19.788     E(CDIH)=32.689     E(NOE )=22.148     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1723.094        E(kin)=810.230       temperature=1010.474   |
 | Etotal =912.864    grad(E)=104.251    E(BOND)=284.447    E(ANGL)=442.131    |
 | E(IMPR)=118.719    E(VDW )=19.181     E(CDIH)=34.139     E(NOE )=14.249     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1758.543        E(kin)=765.039       temperature=954.115    |
 | Etotal =993.504    grad(E)=108.529    E(BOND)=353.298    E(ANGL)=467.118    |
 | E(IMPR)=104.092    E(VDW )=18.311     E(CDIH)=29.458     E(NOE )=21.227     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1716.167        E(kin)=816.781       temperature=1018.644   |
 | Etotal =899.386    grad(E)=103.593    E(BOND)=320.727    E(ANGL)=372.564    |
 | E(IMPR)=141.491    E(VDW )=17.456     E(CDIH)=29.890     E(NOE )=17.258     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1729.127        E(kin)=791.305       temperature=986.871    |
 | Etotal =937.823    grad(E)=102.512    E(BOND)=289.329    E(ANGL)=452.684    |
 | E(IMPR)=133.154    E(VDW )=16.776     E(CDIH)=24.649     E(NOE )=21.230     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1727.364        E(kin)=833.619       temperature=1039.644   |
 | Etotal =893.745    grad(E)=103.447    E(BOND)=266.261    E(ANGL)=398.069    |
 | E(IMPR)=159.235    E(VDW )=16.565     E(CDIH)=27.627     E(NOE )=25.989     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1716.339        E(kin)=798.047       temperature=995.280    |
 | Etotal =918.292    grad(E)=98.932     E(BOND)=284.799    E(ANGL)=444.657    |
 | E(IMPR)=112.454    E(VDW )=17.391     E(CDIH)=30.494     E(NOE )=28.497     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1741.505        E(kin)=811.102       temperature=1011.561   |
 | Etotal =930.403    grad(E)=104.797    E(BOND)=324.343    E(ANGL)=427.862    |
 | E(IMPR)=110.001    E(VDW )=17.720     E(CDIH)=30.837     E(NOE )=19.640     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1724.103        E(kin)=764.759       temperature=953.766    |
 | Etotal =959.344    grad(E)=104.651    E(BOND)=329.608    E(ANGL)=444.128    |
 | E(IMPR)=127.613    E(VDW )=16.467     E(CDIH)=28.481     E(NOE )=13.046     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1736.238        E(kin)=808.860       temperature=1008.766   |
 | Etotal =927.377    grad(E)=104.750    E(BOND)=273.976    E(ANGL)=460.552    |
 | E(IMPR)=128.261    E(VDW )=17.070     E(CDIH)=30.530     E(NOE )=16.990     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1728.991        E(kin)=816.849       temperature=1018.729   |
 | Etotal =912.142    grad(E)=99.476     E(BOND)=325.816    E(ANGL)=416.109    |
 | E(IMPR)=110.035    E(VDW )=16.674     E(CDIH)=36.856     E(NOE )=6.653      |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1717.508        E(kin)=799.699       temperature=997.340    |
 | Etotal =917.810    grad(E)=100.437    E(BOND)=312.816    E(ANGL)=431.420    |
 | E(IMPR)=107.441    E(VDW )=16.390     E(CDIH)=36.176     E(NOE )=13.566     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1730.282        E(kin)=784.596       temperature=978.505    |
 | Etotal =945.686    grad(E)=102.909    E(BOND)=311.332    E(ANGL)=464.642    |
 | E(IMPR)=106.263    E(VDW )=15.238     E(CDIH)=31.275     E(NOE )=16.936     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1735.112        E(kin)=816.922       temperature=1018.821   |
 | Etotal =918.189    grad(E)=103.645    E(BOND)=323.049    E(ANGL)=379.297    |
 | E(IMPR)=149.199    E(VDW )=15.670     E(CDIH)=33.810     E(NOE )=17.164     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1722.824        E(kin)=818.451       temperature=1020.727   |
 | Etotal =904.373    grad(E)=98.581     E(BOND)=293.767    E(ANGL)=419.692    |
 | E(IMPR)=116.505    E(VDW )=15.798     E(CDIH)=35.698     E(NOE )=22.913     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1718.416        E(kin)=817.100       temperature=1019.041   |
 | Etotal =901.317    grad(E)=98.404     E(BOND)=313.674    E(ANGL)=403.838    |
 | E(IMPR)=108.715    E(VDW )=16.495     E(CDIH)=39.453     E(NOE )=19.141     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1743.752        E(kin)=763.517       temperature=952.217    |
 | Etotal =980.234    grad(E)=106.605    E(BOND)=355.733    E(ANGL)=432.574    |
 | E(IMPR)=122.494    E(VDW )=16.340     E(CDIH)=33.061     E(NOE )=20.033     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1716.838        E(kin)=814.890       temperature=1016.286   |
 | Etotal =901.948    grad(E)=97.088     E(BOND)=301.352    E(ANGL)=413.263    |
 | E(IMPR)=108.929    E(VDW )=14.668     E(CDIH)=35.728     E(NOE )=28.008     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1731.885        E(kin)=860.651       temperature=1073.357   |
 | Etotal =871.233    grad(E)=98.958     E(BOND)=293.408    E(ANGL)=402.616    |
 | E(IMPR)=114.305    E(VDW )=13.897     E(CDIH)=35.756     E(NOE )=11.252     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1716.021        E(kin)=792.184       temperature=987.968    |
 | Etotal =923.837    grad(E)=103.868    E(BOND)=298.024    E(ANGL)=405.019    |
 | E(IMPR)=163.562    E(VDW )=12.777     E(CDIH)=28.987     E(NOE )=15.468     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1722.122        E(kin)=828.794       temperature=1033.626   |
 | Etotal =893.328    grad(E)=102.885    E(BOND)=282.474    E(ANGL)=398.997    |
 | E(IMPR)=133.382    E(VDW )=14.083     E(CDIH)=36.870     E(NOE )=27.521     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1737.434        E(kin)=755.075       temperature=941.688    |
 | Etotal =982.359    grad(E)=105.521    E(BOND)=292.744    E(ANGL)=437.005    |
 | E(IMPR)=155.687    E(VDW )=13.598     E(CDIH)=44.667     E(NOE )=38.658     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1736.129        E(kin)=799.557       temperature=997.163    |
 | Etotal =936.572    grad(E)=101.955    E(BOND)=294.283    E(ANGL)=450.432    |
 | E(IMPR)=128.474    E(VDW )=13.508     E(CDIH)=34.841     E(NOE )=15.034     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1724.701        E(kin)=788.158       temperature=982.947    |
 | Etotal =936.542    grad(E)=100.924    E(BOND)=301.617    E(ANGL)=434.986    |
 | E(IMPR)=135.714    E(VDW )=13.325     E(CDIH)=32.387     E(NOE )=18.513     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1707.164        E(kin)=814.625       temperature=1015.955   |
 | Etotal =892.540    grad(E)=99.709     E(BOND)=309.876    E(ANGL)=399.743    |
 | E(IMPR)=122.720    E(VDW )=13.411     E(CDIH)=28.411     E(NOE )=18.378     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1714.675        E(kin)=799.145       temperature=996.649    |
 | Etotal =915.531    grad(E)=109.567    E(BOND)=274.381    E(ANGL)=420.587    |
 | E(IMPR)=164.297    E(VDW )=13.526     E(CDIH)=26.934     E(NOE )=15.806     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1715.537        E(kin)=774.585       temperature=966.020    |
 | Etotal =940.951    grad(E)=104.485    E(BOND)=309.466    E(ANGL)=439.945    |
 | E(IMPR)=133.572    E(VDW )=13.791     E(CDIH)=31.425     E(NOE )=12.753     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1736.783        E(kin)=812.990       temperature=1013.916   |
 | Etotal =923.793    grad(E)=106.209    E(BOND)=300.694    E(ANGL)=444.478    |
 | E(IMPR)=120.854    E(VDW )=14.068     E(CDIH)=35.005     E(NOE )=8.694      |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1739.155        E(kin)=800.086       temperature=997.823    |
 | Etotal =939.069    grad(E)=107.559    E(BOND)=289.532    E(ANGL)=447.835    |
 | E(IMPR)=137.594    E(VDW )=14.844     E(CDIH)=31.410     E(NOE )=17.854     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1752.900        E(kin)=834.788       temperature=1041.102   |
 | Etotal =918.112    grad(E)=109.419    E(BOND)=241.369    E(ANGL)=436.070    |
 | E(IMPR)=172.155    E(VDW )=13.742     E(CDIH)=29.410     E(NOE )=25.366     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1719.004        E(kin)=771.160       temperature=961.748    |
 | Etotal =947.844    grad(E)=105.197    E(BOND)=313.344    E(ANGL)=398.197    |
 | E(IMPR)=166.363    E(VDW )=12.929     E(CDIH)=29.183     E(NOE )=27.828     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1715.081        E(kin)=786.087       temperature=980.364    |
 | Etotal =928.993    grad(E)=106.007    E(BOND)=300.444    E(ANGL)=443.147    |
 | E(IMPR)=120.010    E(VDW )=13.312     E(CDIH)=29.556     E(NOE )=22.524     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1728.186        E(kin)=789.933       temperature=985.161    |
 | Etotal =938.252    grad(E)=100.926    E(BOND)=311.776    E(ANGL)=415.156    |
 | E(IMPR)=129.530    E(VDW )=14.317     E(CDIH)=42.730     E(NOE )=24.744     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1739.905        E(kin)=782.955       temperature=976.458    |
 | Etotal =956.950    grad(E)=103.378    E(BOND)=317.064    E(ANGL)=443.007    |
 | E(IMPR)=118.633    E(VDW )=16.797     E(CDIH)=37.375     E(NOE )=24.073     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1739.718        E(kin)=810.451       temperature=1010.750   |
 | Etotal =929.266    grad(E)=103.502    E(BOND)=297.349    E(ANGL)=444.071    |
 | E(IMPR)=104.816    E(VDW )=18.201     E(CDIH)=36.279     E(NOE )=28.551     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1739.795        E(kin)=819.174       temperature=1021.629   |
 | Etotal =920.621    grad(E)=103.423    E(BOND)=269.315    E(ANGL)=431.214    |
 | E(IMPR)=138.393    E(VDW )=20.770     E(CDIH)=37.971     E(NOE )=22.958     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1764.318        E(kin)=789.976       temperature=985.214    |
 | Etotal =974.342    grad(E)=105.183    E(BOND)=326.980    E(ANGL)=434.546    |
 | E(IMPR)=129.905    E(VDW )=21.228     E(CDIH)=39.947     E(NOE )=21.735     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1748.866        E(kin)=836.681       temperature=1043.462   |
 | Etotal =912.185    grad(E)=103.248    E(BOND)=249.686    E(ANGL)=447.418    |
 | E(IMPR)=132.989    E(VDW )=21.316     E(CDIH)=38.681     E(NOE )=22.095     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1733.318        E(kin)=812.572       temperature=1013.395   |
 | Etotal =920.747    grad(E)=98.763     E(BOND)=295.296    E(ANGL)=439.299    |
 | E(IMPR)=115.217    E(VDW )=20.206     E(CDIH)=36.651     E(NOE )=14.077     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1727.779        E(kin)=804.905       temperature=1003.833   |
 | Etotal =922.873    grad(E)=100.818    E(BOND)=345.896    E(ANGL)=415.535    |
 | E(IMPR)=102.021    E(VDW )=20.695     E(CDIH)=25.241     E(NOE )=13.486     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1723.520        E(kin)=827.725       temperature=1032.293   |
 | Etotal =895.794    grad(E)=102.080    E(BOND)=293.552    E(ANGL)=434.106    |
 | E(IMPR)=113.801    E(VDW )=19.667     E(CDIH)=21.615     E(NOE )=13.053     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1725.389        E(kin)=847.237       temperature=1056.627   |
 | Etotal =878.152    grad(E)=96.314     E(BOND)=269.045    E(ANGL)=414.916    |
 | E(IMPR)=135.776    E(VDW )=18.434     E(CDIH)=23.679     E(NOE )=16.304     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1711.447        E(kin)=798.642       temperature=996.022    |
 | Etotal =912.805    grad(E)=98.493     E(BOND)=321.037    E(ANGL)=426.831    |
 | E(IMPR)=108.965    E(VDW )=16.658     E(CDIH)=26.286     E(NOE )=13.029     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1723.771        E(kin)=789.323       temperature=984.400    |
 | Etotal =934.448    grad(E)=104.092    E(BOND)=267.948    E(ANGL)=491.083    |
 | E(IMPR)=109.806    E(VDW )=15.870     E(CDIH)=23.818     E(NOE )=25.924     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1707.939        E(kin)=791.217       temperature=986.762    |
 | Etotal =916.722    grad(E)=100.764    E(BOND)=306.919    E(ANGL)=444.591    |
 | E(IMPR)=111.619    E(VDW )=14.868     E(CDIH)=21.106     E(NOE )=17.620     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1711.179        E(kin)=830.007       temperature=1035.138   |
 | Etotal =881.172    grad(E)=100.051    E(BOND)=314.734    E(ANGL)=414.329    |
 | E(IMPR)=90.636     E(VDW )=14.598     E(CDIH)=23.292     E(NOE )=23.582     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1728.871        E(kin)=816.070       temperature=1017.757   |
 | Etotal =912.801    grad(E)=102.067    E(BOND)=346.386    E(ANGL)=406.745    |
 | E(IMPR)=94.847     E(VDW )=14.986     E(CDIH)=22.498     E(NOE )=27.340     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1733.620        E(kin)=801.794       temperature=999.953    |
 | Etotal =931.825    grad(E)=103.930    E(BOND)=313.442    E(ANGL)=440.116    |
 | E(IMPR)=117.733    E(VDW )=16.012     E(CDIH)=27.963     E(NOE )=16.559     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1742.096        E(kin)=764.427       temperature=953.351    |
 | Etotal =977.669    grad(E)=104.069    E(BOND)=313.502    E(ANGL)=471.515    |
 | E(IMPR)=134.077    E(VDW )=16.476     E(CDIH)=24.770     E(NOE )=17.328     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1723.567        E(kin)=768.837       temperature=958.851    |
 | Etotal =954.730    grad(E)=104.613    E(BOND)=313.313    E(ANGL)=459.143    |
 | E(IMPR)=120.722    E(VDW )=17.561     E(CDIH)=20.012     E(NOE )=23.979     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1716.741        E(kin)=839.619       temperature=1047.126   |
 | Etotal =877.122    grad(E)=94.880     E(BOND)=289.369    E(ANGL)=419.231    |
 | E(IMPR)=108.022    E(VDW )=20.594     E(CDIH)=20.062     E(NOE )=19.843     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1716.645        E(kin)=877.910       temperature=1094.880   |
 | Etotal =838.735    grad(E)=92.224     E(BOND)=304.737    E(ANGL)=375.552    |
 | E(IMPR)=89.910     E(VDW )=20.321     E(CDIH)=26.577     E(NOE )=21.639     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1724.838        E(kin)=802.267       temperature=1000.542   |
 | Etotal =922.571    grad(E)=98.714     E(BOND)=327.165    E(ANGL)=414.663    |
 | E(IMPR)=108.749    E(VDW )=19.847     E(CDIH)=31.794     E(NOE )=20.353     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1721.946        E(kin)=784.292       temperature=978.126    |
 | Etotal =937.654    grad(E)=99.482     E(BOND)=304.257    E(ANGL)=454.573    |
 | E(IMPR)=111.091    E(VDW )=17.903     E(CDIH)=27.998     E(NOE )=21.832     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1738.493        E(kin)=820.794       temperature=1023.648   |
 | Etotal =917.700    grad(E)=103.927    E(BOND)=295.533    E(ANGL)=429.928    |
 | E(IMPR)=127.099    E(VDW )=15.685     E(CDIH)=30.699     E(NOE )=18.756     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1736.936        E(kin)=806.120       temperature=1005.349   |
 | Etotal =930.815    grad(E)=102.531    E(BOND)=293.135    E(ANGL)=437.967    |
 | E(IMPR)=141.460    E(VDW )=14.582     E(CDIH)=28.710     E(NOE )=14.961     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1728.224        E(kin)=767.931       temperature=957.721    |
 | Etotal =960.293    grad(E)=102.090    E(BOND)=381.237    E(ANGL)=391.849    |
 | E(IMPR)=133.033    E(VDW )=14.240     E(CDIH)=30.260     E(NOE )=9.674      |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1726.345        E(kin)=818.634       temperature=1020.954   |
 | Etotal =907.712    grad(E)=97.865     E(BOND)=290.392    E(ANGL)=434.100    |
 | E(IMPR)=119.750    E(VDW )=13.722     E(CDIH)=28.928     E(NOE )=20.820     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1731.674        E(kin)=789.240       temperature=984.296    |
 | Etotal =942.434    grad(E)=102.730    E(BOND)=295.480    E(ANGL)=462.428    |
 | E(IMPR)=127.722    E(VDW )=14.433     E(CDIH)=25.136     E(NOE )=17.234     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1710.850        E(kin)=783.042       temperature=976.567    |
 | Etotal =927.808    grad(E)=100.079    E(BOND)=311.808    E(ANGL)=434.568    |
 | E(IMPR)=124.870    E(VDW )=14.576     E(CDIH)=24.747     E(NOE )=17.238     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1707.690        E(kin)=798.445       temperature=995.776    |
 | Etotal =909.246    grad(E)=99.386     E(BOND)=272.908    E(ANGL)=457.906    |
 | E(IMPR)=115.796    E(VDW )=14.037     E(CDIH)=28.794     E(NOE )=19.804     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1739.738        E(kin)=787.899       temperature=982.624    |
 | Etotal =951.840    grad(E)=104.535    E(BOND)=301.529    E(ANGL)=460.961    |
 | E(IMPR)=128.659    E(VDW )=13.458     E(CDIH)=33.527     E(NOE )=13.705     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1714.586        E(kin)=745.745       temperature=930.052    |
 | Etotal =968.841    grad(E)=104.568    E(BOND)=323.948    E(ANGL)=440.020    |
 | E(IMPR)=146.726    E(VDW )=14.010     E(CDIH)=27.196     E(NOE )=16.941     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1700.562        E(kin)=797.842       temperature=995.025    |
 | Etotal =902.719    grad(E)=98.289     E(BOND)=272.730    E(ANGL)=460.282    |
 | E(IMPR)=108.890    E(VDW )=14.426     E(CDIH)=25.990     E(NOE )=20.401     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1727.525        E(kin)=794.561       temperature=990.933    |
 | Etotal =932.964    grad(E)=102.811    E(BOND)=368.272    E(ANGL)=398.917    |
 | E(IMPR)=109.701    E(VDW )=16.595     E(CDIH)=28.986     E(NOE )=10.492     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1725.653        E(kin)=810.842       temperature=1011.237   |
 | Etotal =914.812    grad(E)=103.321    E(BOND)=360.249    E(ANGL)=358.966    |
 | E(IMPR)=131.157    E(VDW )=16.613     E(CDIH)=27.655     E(NOE )=20.170     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1737.922        E(kin)=769.393       temperature=959.544    |
 | Etotal =968.530    grad(E)=111.835    E(BOND)=307.967    E(ANGL)=439.137    |
 | E(IMPR)=161.011    E(VDW )=16.413     E(CDIH)=27.181     E(NOE )=16.820     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1725.139        E(kin)=789.222       temperature=984.274    |
 | Etotal =935.917    grad(E)=106.103    E(BOND)=306.116    E(ANGL)=436.924    |
 | E(IMPR)=131.463    E(VDW )=15.536     E(CDIH)=31.187     E(NOE )=14.690     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1701.827        E(kin)=816.257       temperature=1017.990   |
 | Etotal =885.570    grad(E)=98.946     E(BOND)=339.335    E(ANGL)=379.843    |
 | E(IMPR)=108.148    E(VDW )=13.908     E(CDIH)=26.686     E(NOE )=17.649     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1716.212        E(kin)=811.612       temperature=1012.197   |
 | Etotal =904.600    grad(E)=99.527     E(BOND)=328.088    E(ANGL)=428.307    |
 | E(IMPR)=95.082     E(VDW )=13.547     E(CDIH)=24.033     E(NOE )=15.542     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1725.959        E(kin)=771.130       temperature=961.710    |
 | Etotal =954.830    grad(E)=104.737    E(BOND)=312.968    E(ANGL)=461.297    |
 | E(IMPR)=124.338    E(VDW )=13.692     E(CDIH)=29.465     E(NOE )=13.070     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1706.185        E(kin)=821.170       temperature=1024.118   |
 | Etotal =885.015    grad(E)=97.826     E(BOND)=323.999    E(ANGL)=401.069    |
 | E(IMPR)=96.571     E(VDW )=13.504     E(CDIH)=25.615     E(NOE )=24.258     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1737.409        E(kin)=847.042       temperature=1056.384   |
 | Etotal =890.367    grad(E)=101.706    E(BOND)=357.898    E(ANGL)=373.873    |
 | E(IMPR)=96.907     E(VDW )=13.760     E(CDIH)=29.934     E(NOE )=17.995     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1714.669        E(kin)=821.554       temperature=1024.596   |
 | Etotal =893.115    grad(E)=98.810     E(BOND)=300.775    E(ANGL)=429.056    |
 | E(IMPR)=102.057    E(VDW )=14.164     E(CDIH)=26.992     E(NOE )=20.071     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1721.930        E(kin)=842.266       temperature=1050.428   |
 | Etotal =879.664    grad(E)=99.146     E(BOND)=264.971    E(ANGL)=414.246    |
 | E(IMPR)=131.174    E(VDW )=13.823     E(CDIH)=24.698     E(NOE )=30.752     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1701.449        E(kin)=801.684       temperature=999.816    |
 | Etotal =899.765    grad(E)=99.283     E(BOND)=303.191    E(ANGL)=427.060    |
 | E(IMPR)=111.735    E(VDW )=13.754     E(CDIH)=28.464     E(NOE )=15.561     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1719.652        E(kin)=776.154       temperature=967.976    |
 | Etotal =943.498    grad(E)=102.945    E(BOND)=371.369    E(ANGL)=406.596    |
 | E(IMPR)=105.584    E(VDW )=14.807     E(CDIH)=28.863     E(NOE )=16.279     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1713.757        E(kin)=842.142       temperature=1050.273   |
 | Etotal =871.615    grad(E)=100.496    E(BOND)=304.533    E(ANGL)=383.217    |
 | E(IMPR)=112.324    E(VDW )=14.570     E(CDIH)=27.271     E(NOE )=29.700     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1697.021        E(kin)=825.859       temperature=1029.966   |
 | Etotal =871.162    grad(E)=97.213     E(BOND)=293.565    E(ANGL)=410.372    |
 | E(IMPR)=108.737    E(VDW )=14.842     E(CDIH)=30.400     E(NOE )=13.245     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1705.181        E(kin)=750.782       temperature=936.334    |
 | Etotal =954.399    grad(E)=102.303    E(BOND)=324.399    E(ANGL)=436.959    |
 | E(IMPR)=128.326    E(VDW )=15.268     E(CDIH)=26.592     E(NOE )=22.855     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1754.598        E(kin)=750.082       temperature=935.461    |
 | Etotal =1004.515   grad(E)=106.462    E(BOND)=323.960    E(ANGL)=461.405    |
 | E(IMPR)=140.127    E(VDW )=15.795     E(CDIH)=30.656     E(NOE )=32.572     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1747.704        E(kin)=846.531       temperature=1055.747   |
 | Etotal =901.173    grad(E)=100.826    E(BOND)=318.241    E(ANGL)=422.172    |
 | E(IMPR)=96.038     E(VDW )=16.221     E(CDIH)=31.189     E(NOE )=17.313     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1733.210        E(kin)=750.524       temperature=936.011    |
 | Etotal =982.687    grad(E)=102.677    E(BOND)=329.801    E(ANGL)=459.169    |
 | E(IMPR)=125.524    E(VDW )=14.691     E(CDIH)=34.417     E(NOE )=19.084     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1704.128        E(kin)=775.720       temperature=967.436    |
 | Etotal =928.408    grad(E)=97.530     E(BOND)=330.555    E(ANGL)=401.990    |
 | E(IMPR)=119.096    E(VDW )=14.979     E(CDIH)=31.986     E(NOE )=29.801     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1730.356        E(kin)=820.751       temperature=1023.596   |
 | Etotal =909.604    grad(E)=101.263    E(BOND)=284.371    E(ANGL)=435.749    |
 | E(IMPR)=108.126    E(VDW )=15.712     E(CDIH)=42.643     E(NOE )=23.003     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1724.530        E(kin)=815.072       temperature=1016.513   |
 | Etotal =909.458    grad(E)=97.806     E(BOND)=303.840    E(ANGL)=426.622    |
 | E(IMPR)=104.422    E(VDW )=16.864     E(CDIH)=44.563     E(NOE )=13.147     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1751.305        E(kin)=772.318       temperature=963.192    |
 | Etotal =978.987    grad(E)=103.465    E(BOND)=310.367    E(ANGL)=486.974    |
 | E(IMPR)=101.231    E(VDW )=17.871     E(CDIH)=41.083     E(NOE )=21.461     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1732.040        E(kin)=805.057       temperature=1004.023   |
 | Etotal =926.983    grad(E)=100.440    E(BOND)=329.681    E(ANGL)=414.967    |
 | E(IMPR)=110.714    E(VDW )=17.589     E(CDIH)=36.090     E(NOE )=17.942     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1720.247        E(kin)=782.118       temperature=975.414    |
 | Etotal =938.130    grad(E)=100.374    E(BOND)=317.555    E(ANGL)=453.361    |
 | E(IMPR)=98.384     E(VDW )=19.681     E(CDIH)=32.324     E(NOE )=16.825     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2971.877        E(kin)=816.726       temperature=1018.576   |
 | Etotal =2155.151   grad(E)=120.016    E(BOND)=269.558    E(ANGL)=445.443    |
 | E(IMPR)=111.831    E(VDW )=15.332     E(CDIH)=1301.825   E(NOE )=11.163     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1492.243        E(kin)=723.932       temperature=902.848    |
 | Etotal =768.311    grad(E)=72.937     E(BOND)=221.374    E(ANGL)=357.893    |
 | E(IMPR)=76.492     E(VDW )=13.160     E(CDIH)=31.033     E(NOE )=68.359     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.950366     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1496.757        E(kin)=723.932       temperature=902.848    |
 | Etotal =772.824    grad(E)=72.939     E(BOND)=221.374    E(ANGL)=357.893    |
 | E(IMPR)=76.492     E(VDW )=17.673     E(CDIH)=31.033     E(NOE )=68.359     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1520.482        E(kin)=732.477       temperature=913.505    |
 | Etotal =788.005    grad(E)=75.239     E(BOND)=220.483    E(ANGL)=350.384    |
 | E(IMPR)=79.475     E(VDW )=22.016     E(CDIH)=77.653     E(NOE )=37.995     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01501     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1528.257        E(kin)=732.477       temperature=913.505    |
 | Etotal =795.781    grad(E)=75.239     E(BOND)=220.483    E(ANGL)=350.384    |
 | E(IMPR)=79.475     E(VDW )=29.791     E(CDIH)=77.653     E(NOE )=37.995     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1414.688        E(kin)=668.478       temperature=833.689    |
 | Etotal =746.210    grad(E)=77.475     E(BOND)=204.292    E(ANGL)=372.811    |
 | E(IMPR)=72.828     E(VDW )=17.902     E(CDIH)=40.712     E(NOE )=37.666     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.980810     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1420.639        E(kin)=668.478       temperature=833.689    |
 | Etotal =752.161    grad(E)=77.478     E(BOND)=204.292    E(ANGL)=372.811    |
 | E(IMPR)=72.828     E(VDW )=23.853     E(CDIH)=40.712     E(NOE )=37.666     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1349.155        E(kin)=661.721       temperature=825.262    |
 | Etotal =687.433    grad(E)=75.730     E(BOND)=171.918    E(ANGL)=304.883    |
 | E(IMPR)=86.519     E(VDW )=13.767     E(CDIH)=77.952     E(NOE )=32.393     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03158     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1353.249        E(kin)=661.721       temperature=825.262    |
 | Etotal =691.528    grad(E)=75.736     E(BOND)=171.918    E(ANGL)=304.883    |
 | E(IMPR)=86.519     E(VDW )=17.862     E(CDIH)=77.952     E(NOE )=32.393     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1320.401        E(kin)=579.081       temperature=722.197    |
 | Etotal =741.320    grad(E)=80.692     E(BOND)=233.261    E(ANGL)=298.468    |
 | E(IMPR)=73.383     E(VDW )=37.029     E(CDIH)=30.618     E(NOE )=68.561     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.962930     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1333.024        E(kin)=579.081       temperature=722.197    |
 | Etotal =753.943    grad(E)=80.698     E(BOND)=233.261    E(ANGL)=298.468    |
 | E(IMPR)=73.383     E(VDW )=49.653     E(CDIH)=30.618     E(NOE )=68.561     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1183.491        E(kin)=562.542       temperature=701.571    |
 | Etotal =620.949    grad(E)=69.758     E(BOND)=169.143    E(ANGL)=264.024    |
 | E(IMPR)=78.196     E(VDW )=29.287     E(CDIH)=34.095     E(NOE )=46.202     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00224     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1192.834        E(kin)=562.542       temperature=701.571    |
 | Etotal =630.292    grad(E)=69.766     E(BOND)=169.143    E(ANGL)=264.024    |
 | E(IMPR)=78.196     E(VDW )=38.630     E(CDIH)=34.095     E(NOE )=46.202     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1120.444        E(kin)=522.707       temperature=651.891    |
 | Etotal =597.737    grad(E)=70.872     E(BOND)=167.154    E(ANGL)=255.642    |
 | E(IMPR)=74.405     E(VDW )=31.967     E(CDIH)=24.033     E(NOE )=44.536     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00291     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1129.989        E(kin)=522.707       temperature=651.891    |
 | Etotal =607.282    grad(E)=70.878     E(BOND)=167.154    E(ANGL)=255.642    |
 | E(IMPR)=74.405     E(VDW )=41.512     E(CDIH)=24.033     E(NOE )=44.536     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1078.832        E(kin)=469.303       temperature=585.289    |
 | Etotal =609.529    grad(E)=69.767     E(BOND)=186.217    E(ANGL)=257.405    |
 | E(IMPR)=57.908     E(VDW )=40.819     E(CDIH)=35.324     E(NOE )=31.856     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975482     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1090.642        E(kin)=469.303       temperature=585.289    |
 | Etotal =621.339    grad(E)=69.761     E(BOND)=186.217    E(ANGL)=257.405    |
 | E(IMPR)=57.908     E(VDW )=52.629     E(CDIH)=35.324     E(NOE )=31.856     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=986.347         E(kin)=457.941       temperature=571.118    |
 | Etotal =528.406    grad(E)=64.998     E(BOND)=149.158    E(ANGL)=210.095    |
 | E(IMPR)=49.124     E(VDW )=35.507     E(CDIH)=14.232     E(NOE )=70.290     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03840     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=995.662         E(kin)=457.941       temperature=571.118    |
 | Etotal =537.722    grad(E)=64.998     E(BOND)=149.158    E(ANGL)=210.095    |
 | E(IMPR)=49.124     E(VDW )=44.823     E(CDIH)=14.232     E(NOE )=70.290     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=910.405         E(kin)=424.698       temperature=529.660    |
 | Etotal =485.707    grad(E)=61.873     E(BOND)=117.053    E(ANGL)=204.139    |
 | E(IMPR)=48.230     E(VDW )=36.446     E(CDIH)=14.445     E(NOE )=65.394     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05932     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=920.236         E(kin)=424.698       temperature=529.660    |
 | Etotal =495.538    grad(E)=61.875     E(BOND)=117.053    E(ANGL)=204.139    |
 | E(IMPR)=48.230     E(VDW )=46.277     E(CDIH)=14.445     E(NOE )=65.394     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=824.983         E(kin)=364.352       temperature=454.400    |
 | Etotal =460.631    grad(E)=60.275     E(BOND)=122.730    E(ANGL)=202.393    |
 | E(IMPR)=41.339     E(VDW )=32.347     E(CDIH)=20.275     E(NOE )=41.548     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00978     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=832.399         E(kin)=364.352       temperature=454.400    |
 | Etotal =468.047    grad(E)=60.270     E(BOND)=122.730    E(ANGL)=202.393    |
 | E(IMPR)=41.339     E(VDW )=39.763     E(CDIH)=20.275     E(NOE )=41.548     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=759.044         E(kin)=307.349       temperature=383.309    |
 | Etotal =451.694    grad(E)=59.546     E(BOND)=115.471    E(ANGL)=189.954    |
 | E(IMPR)=41.408     E(VDW )=27.141     E(CDIH)=23.378     E(NOE )=54.342     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.958273     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=764.064         E(kin)=307.349       temperature=383.309    |
 | Etotal =456.715    grad(E)=59.569     E(BOND)=115.471    E(ANGL)=189.954    |
 | E(IMPR)=41.408     E(VDW )=32.162     E(CDIH)=23.378     E(NOE )=54.342     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=675.669         E(kin)=277.440       temperature=346.008    |
 | Etotal =398.228    grad(E)=55.699     E(BOND)=95.962     E(ANGL)=169.360    |
 | E(IMPR)=43.948     E(VDW )=25.432     E(CDIH)=20.178     E(NOE )=43.347     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988596     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=679.454         E(kin)=277.440       temperature=346.008    |
 | Etotal =402.013    grad(E)=55.704     E(BOND)=95.962     E(ANGL)=169.360    |
 | E(IMPR)=43.948     E(VDW )=29.217     E(CDIH)=20.178     E(NOE )=43.347     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=607.938         E(kin)=250.863       temperature=312.862    |
 | Etotal =357.076    grad(E)=53.058     E(BOND)=94.905     E(ANGL)=138.026    |
 | E(IMPR)=34.636     E(VDW )=18.754     E(CDIH)=15.054     E(NOE )=55.701     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04287     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=609.345         E(kin)=250.863       temperature=312.862    |
 | Etotal =358.482    grad(E)=53.078     E(BOND)=94.905     E(ANGL)=138.026    |
 | E(IMPR)=34.636     E(VDW )=20.160     E(CDIH)=15.054     E(NOE )=55.701     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=518.136         E(kin)=193.477       temperature=241.293    |
 | Etotal =324.660    grad(E)=49.285     E(BOND)=77.229     E(ANGL)=122.554    |
 | E(IMPR)=29.471     E(VDW )=27.560     E(CDIH)=18.493     E(NOE )=49.353     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.965173     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=521.122         E(kin)=193.477       temperature=241.293    |
 | Etotal =327.645    grad(E)=49.332     E(BOND)=77.229     E(ANGL)=122.554    |
 | E(IMPR)=29.471     E(VDW )=30.545     E(CDIH)=18.493     E(NOE )=49.353     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=422.889         E(kin)=159.908       temperature=199.429    |
 | Etotal =262.981    grad(E)=41.864     E(BOND)=55.529     E(ANGL)=97.726     |
 | E(IMPR)=24.575     E(VDW )=9.724      E(CDIH)=13.063     E(NOE )=62.364     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997143     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=421.682         E(kin)=159.908       temperature=199.429    |
 | Etotal =261.774    grad(E)=41.878     E(BOND)=55.529     E(ANGL)=97.726     |
 | E(IMPR)=24.575     E(VDW )=8.516      E(CDIH)=13.063     E(NOE )=62.364     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=345.111         E(kin)=121.469       temperature=151.490    |
 | Etotal =223.641    grad(E)=38.406     E(BOND)=46.536     E(ANGL)=74.893     |
 | E(IMPR)=17.255     E(VDW )=7.667      E(CDIH)=10.759     E(NOE )=66.531     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00993     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=343.608         E(kin)=121.469       temperature=151.490    |
 | Etotal =222.139    grad(E)=38.406     E(BOND)=46.536     E(ANGL)=74.893     |
 | E(IMPR)=17.255     E(VDW )=6.164      E(CDIH)=10.759     E(NOE )=66.531     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=260.495         E(kin)=80.624        temperature=100.549    |
 | Etotal =179.872    grad(E)=32.676     E(BOND)=34.203     E(ANGL)=59.806     |
 | E(IMPR)=14.177     E(VDW )=6.070      E(CDIH)=12.428     E(NOE )=53.188     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00549     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =131.770    grad(E)=3.434      E(BOND)=6.226      E(ANGL)=24.871     |
 | E(IMPR)=4.520      E(VDW )=31.256     E(CDIH)=12.163     E(NOE )=52.734     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =125.361    grad(E)=1.699      E(BOND)=4.869      E(ANGL)=22.658     |
 | E(IMPR)=3.855      E(VDW )=27.565     E(CDIH)=11.887     E(NOE )=54.526     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.169    grad(E)=1.237      E(BOND)=4.653      E(ANGL)=23.398     |
 | E(IMPR)=3.543      E(VDW )=25.416     E(CDIH)=11.560     E(NOE )=54.598     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.872    grad(E)=1.164      E(BOND)=4.418      E(ANGL)=23.153     |
 | E(IMPR)=3.167      E(VDW )=24.335     E(CDIH)=11.684     E(NOE )=55.114     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.602    grad(E)=1.286      E(BOND)=4.109      E(ANGL)=22.457     |
 | E(IMPR)=3.164      E(VDW )=24.070     E(CDIH)=12.191     E(NOE )=54.611     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.272    grad(E)=1.279      E(BOND)=4.460      E(ANGL)=22.004     |
 | E(IMPR)=2.909      E(VDW )=22.962     E(CDIH)=12.096     E(NOE )=54.841     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.126    grad(E)=1.319      E(BOND)=4.364      E(ANGL)=21.521     |
 | E(IMPR)=3.027      E(VDW )=22.001     E(CDIH)=12.859     E(NOE )=54.354     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.180    grad(E)=1.147      E(BOND)=4.426      E(ANGL)=21.101     |
 | E(IMPR)=3.157      E(VDW )=21.316     E(CDIH)=13.399     E(NOE )=53.781     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.463    grad(E)=1.051      E(BOND)=4.312      E(ANGL)=20.710     |
 | E(IMPR)=3.119      E(VDW )=20.670     E(CDIH)=13.376     E(NOE )=54.276     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.419    grad(E)=1.027      E(BOND)=4.158      E(ANGL)=20.625     |
 | E(IMPR)=3.021      E(VDW )=20.122     E(CDIH)=13.361     E(NOE )=54.132     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.499    grad(E)=0.949      E(BOND)=4.015      E(ANGL)=20.842     |
 | E(IMPR)=3.228      E(VDW )=19.394     E(CDIH)=12.769     E(NOE )=54.251     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.986    grad(E)=0.693      E(BOND)=3.985      E(ANGL)=21.077     |
 | E(IMPR)=3.127      E(VDW )=19.300     E(CDIH)=11.849     E(NOE )=54.648     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.646    grad(E)=0.598      E(BOND)=3.882      E(ANGL)=21.098     |
 | E(IMPR)=3.113      E(VDW )=19.318     E(CDIH)=11.544     E(NOE )=54.691     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.301    grad(E)=0.650      E(BOND)=3.910      E(ANGL)=20.973     |
 | E(IMPR)=3.127      E(VDW )=18.762     E(CDIH)=11.869     E(NOE )=54.660     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.930    grad(E)=0.856      E(BOND)=3.773      E(ANGL)=20.499     |
 | E(IMPR)=3.136      E(VDW )=18.555     E(CDIH)=12.090     E(NOE )=54.877     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.521    grad(E)=0.526      E(BOND)=3.770      E(ANGL)=20.398     |
 | E(IMPR)=3.091      E(VDW )=18.482     E(CDIH)=12.081     E(NOE )=54.699     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.159    grad(E)=0.666      E(BOND)=3.900      E(ANGL)=20.668     |
 | E(IMPR)=3.067      E(VDW )=18.294     E(CDIH)=11.929     E(NOE )=54.302     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.823    grad(E)=0.468      E(BOND)=3.856      E(ANGL)=20.745     |
 | E(IMPR)=3.084      E(VDW )=17.940     E(CDIH)=11.679     E(NOE )=54.519     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.650    grad(E)=0.457      E(BOND)=3.765      E(ANGL)=20.779     |
 | E(IMPR)=3.025      E(VDW )=17.662     E(CDIH)=11.734     E(NOE )=54.684     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.447    grad(E)=0.478      E(BOND)=3.699      E(ANGL)=20.812     |
 | E(IMPR)=3.050      E(VDW )=17.537     E(CDIH)=12.003     E(NOE )=54.346     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.266    grad(E)=0.457      E(BOND)=3.694      E(ANGL)=20.604     |
 | E(IMPR)=3.002      E(VDW )=17.334     E(CDIH)=12.102     E(NOE )=54.532     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.102    grad(E)=0.312      E(BOND)=3.750      E(ANGL)=20.359     |
 | E(IMPR)=3.046      E(VDW )=17.321     E(CDIH)=12.101     E(NOE )=54.524     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0001 -----------------------
 | Etotal =110.958    grad(E)=0.345      E(BOND)=3.772      E(ANGL)=20.228     |
 | E(IMPR)=3.058      E(VDW )=17.188     E(CDIH)=12.363     E(NOE )=54.349     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.845    grad(E)=0.282      E(BOND)=3.651      E(ANGL)=20.246     |
 | E(IMPR)=3.093      E(VDW )=17.196     E(CDIH)=12.622     E(NOE )=54.036     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.774    grad(E)=0.295      E(BOND)=3.765      E(ANGL)=20.242     |
 | E(IMPR)=3.048      E(VDW )=17.258     E(CDIH)=12.644     E(NOE )=53.818     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.698    grad(E)=0.359      E(BOND)=3.777      E(ANGL)=20.326     |
 | E(IMPR)=3.077      E(VDW )=17.044     E(CDIH)=12.597     E(NOE )=53.877     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.644    grad(E)=0.262      E(BOND)=3.763      E(ANGL)=20.260     |
 | E(IMPR)=3.009      E(VDW )=16.970     E(CDIH)=12.603     E(NOE )=54.040     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.557    grad(E)=0.271      E(BOND)=3.766      E(ANGL)=19.896     |
 | E(IMPR)=3.036      E(VDW )=17.100     E(CDIH)=12.696     E(NOE )=54.063     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.426    grad(E)=0.424      E(BOND)=3.725      E(ANGL)=19.656     |
 | E(IMPR)=2.971      E(VDW )=17.217     E(CDIH)=12.748     E(NOE )=54.109     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.215    grad(E)=0.502      E(BOND)=3.590      E(ANGL)=19.623     |
 | E(IMPR)=2.963      E(VDW )=17.021     E(CDIH)=12.237     E(NOE )=54.781     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.012    grad(E)=0.471      E(BOND)=3.717      E(ANGL)=19.877     |
 | E(IMPR)=2.964      E(VDW )=16.605     E(CDIH)=11.966     E(NOE )=54.883     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.786    grad(E)=0.381      E(BOND)=3.715      E(ANGL)=19.681     |
 | E(IMPR)=3.032      E(VDW )=16.476     E(CDIH)=11.957     E(NOE )=54.924     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.654    grad(E)=0.392      E(BOND)=3.652      E(ANGL)=19.693     |
 | E(IMPR)=3.020      E(VDW )=16.391     E(CDIH)=12.064     E(NOE )=54.833     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.502    grad(E)=0.305      E(BOND)=3.693      E(ANGL)=19.894     |
 | E(IMPR)=3.019      E(VDW )=16.198     E(CDIH)=12.122     E(NOE )=54.575     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.327    grad(E)=0.412      E(BOND)=3.831      E(ANGL)=20.120     |
 | E(IMPR)=3.008      E(VDW )=15.870     E(CDIH)=12.207     E(NOE )=54.291     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.168    grad(E)=0.336      E(BOND)=3.715      E(ANGL)=20.013     |
 | E(IMPR)=3.123      E(VDW )=15.686     E(CDIH)=12.331     E(NOE )=54.300     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.072    grad(E)=0.354      E(BOND)=3.762      E(ANGL)=19.949     |
 | E(IMPR)=3.087      E(VDW )=15.623     E(CDIH)=12.513     E(NOE )=54.138     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.936    grad(E)=0.413      E(BOND)=3.733      E(ANGL)=19.542     |
 | E(IMPR)=3.140      E(VDW )=15.696     E(CDIH)=12.626     E(NOE )=54.198     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.817    grad(E)=0.405      E(BOND)=3.665      E(ANGL)=19.488     |
 | E(IMPR)=3.121      E(VDW )=15.476     E(CDIH)=12.546     E(NOE )=54.520     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.683    grad(E)=0.366      E(BOND)=3.620      E(ANGL)=19.584     |
 | E(IMPR)=3.059      E(VDW )=15.189     E(CDIH)=12.306     E(NOE )=54.926     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.058 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.058  E(NOE)=  40.424

 NOEPRI: RMS diff. =   0.082,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.082,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.815651E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.401  Energy=    0.014 C=    1.000 Equil=  -70.065 Delta=   -6.664
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.826  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.936
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.901
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.90106     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.364801E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.509
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.509151     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.375
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.374782     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_20.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_20.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    21.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.134817332E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.04690      0.40012     -0.03584
         ang. mom. [amu A/ps]  :  18639.22862  16162.62879 -12851.95454
         kin. ener. [Kcal/mol] :      5.25837
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1593.521        E(kin)=813.993       temperature=1015.167   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1973.352        E(kin)=787.227       temperature=981.786    |
 | Etotal =1186.124   grad(E)=65.064     E(BOND)=237.591    E(ANGL)=446.131    |
 | E(IMPR)=87.410     E(VDW )=10.623     E(CDIH)=122.610    E(NOE )=281.760    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1832.661        E(kin)=818.599       temperature=1020.911   |
 | Etotal =1014.062   grad(E)=60.472     E(BOND)=219.393    E(ANGL)=355.260    |
 | E(IMPR)=97.399     E(VDW )=14.526     E(CDIH)=85.028     E(NOE )=242.456    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1769.400        E(kin)=843.836       temperature=1052.386   |
 | Etotal =925.564    grad(E)=53.756     E(BOND)=194.025    E(ANGL)=369.503    |
 | E(IMPR)=77.281     E(VDW )=17.873     E(CDIH)=83.497     E(NOE )=183.384    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1742.327        E(kin)=788.701       temperature=983.624    |
 | Etotal =953.626    grad(E)=60.405     E(BOND)=228.668    E(ANGL)=367.131    |
 | E(IMPR)=63.526     E(VDW )=19.333     E(CDIH)=99.581     E(NOE )=175.387    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1728.975        E(kin)=811.136       temperature=1011.604   |
 | Etotal =917.839    grad(E)=58.758     E(BOND)=204.985    E(ANGL)=330.884    |
 | E(IMPR)=94.826     E(VDW )=19.370     E(CDIH)=89.068     E(NOE )=178.706    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1709.193        E(kin)=772.843       temperature=963.847    |
 | Etotal =936.351    grad(E)=57.690     E(BOND)=201.757    E(ANGL)=377.095    |
 | E(IMPR)=94.256     E(VDW )=22.332     E(CDIH)=86.588     E(NOE )=154.323    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1735.331        E(kin)=801.789       temperature=999.946    |
 | Etotal =933.543    grad(E)=58.676     E(BOND)=210.658    E(ANGL)=352.800    |
 | E(IMPR)=75.010     E(VDW )=21.705     E(CDIH)=95.783     E(NOE )=177.586    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1794.278        E(kin)=814.733       temperature=1016.090   |
 | Etotal =979.545    grad(E)=61.005     E(BOND)=220.879    E(ANGL)=355.586    |
 | E(IMPR)=84.298     E(VDW )=21.639     E(CDIH)=100.127    E(NOE )=197.017    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1755.116        E(kin)=820.019       temperature=1022.683   |
 | Etotal =935.096    grad(E)=56.051     E(BOND)=191.641    E(ANGL)=349.906    |
 | E(IMPR)=77.590     E(VDW )=22.975     E(CDIH)=100.228    E(NOE )=192.756    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1756.593        E(kin)=823.689       temperature=1027.259   |
 | Etotal =932.904    grad(E)=59.973     E(BOND)=203.579    E(ANGL)=373.147    |
 | E(IMPR)=74.430     E(VDW )=19.551     E(CDIH)=93.047     E(NOE )=169.149    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1731.864        E(kin)=833.608       temperature=1039.630   |
 | Etotal =898.255    grad(E)=57.303     E(BOND)=191.575    E(ANGL)=353.202    |
 | E(IMPR)=96.148     E(VDW )=18.379     E(CDIH)=96.379     E(NOE )=142.573    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1638.512        E(kin)=832.664       temperature=1038.453   |
 | Etotal =805.848    grad(E)=57.370     E(BOND)=204.168    E(ANGL)=335.664    |
 | E(IMPR)=66.725     E(VDW )=17.469     E(CDIH)=92.024     E(NOE )=89.800     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1614.852        E(kin)=799.844       temperature=997.521    |
 | Etotal =815.008    grad(E)=57.821     E(BOND)=210.319    E(ANGL)=352.843    |
 | E(IMPR)=95.396     E(VDW )=21.908     E(CDIH)=66.218     E(NOE )=68.325     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1556.470        E(kin)=813.137       temperature=1014.099   |
 | Etotal =743.334    grad(E)=55.719     E(BOND)=203.735    E(ANGL)=296.255    |
 | E(IMPR)=88.967     E(VDW )=22.721     E(CDIH)=49.863     E(NOE )=81.793     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1563.252        E(kin)=813.736       temperature=1014.846   |
 | Etotal =749.516    grad(E)=59.064     E(BOND)=230.685    E(ANGL)=322.185    |
 | E(IMPR)=77.922     E(VDW )=19.063     E(CDIH)=48.197     E(NOE )=51.463     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1545.554        E(kin)=774.984       temperature=966.517    |
 | Etotal =770.571    grad(E)=54.493     E(BOND)=205.735    E(ANGL)=367.370    |
 | E(IMPR)=87.531     E(VDW )=18.695     E(CDIH)=66.498     E(NOE )=24.742     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1539.102        E(kin)=821.623       temperature=1024.683   |
 | Etotal =717.479    grad(E)=54.937     E(BOND)=196.404    E(ANGL)=330.529    |
 | E(IMPR)=68.555     E(VDW )=19.146     E(CDIH)=77.636     E(NOE )=25.209     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1564.680        E(kin)=786.684       temperature=981.109    |
 | Etotal =777.996    grad(E)=58.058     E(BOND)=209.001    E(ANGL)=361.681    |
 | E(IMPR)=72.276     E(VDW )=17.730     E(CDIH)=77.814     E(NOE )=39.495     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1506.971        E(kin)=824.180       temperature=1027.872   |
 | Etotal =682.791    grad(E)=53.301     E(BOND)=190.452    E(ANGL)=298.474    |
 | E(IMPR)=89.154     E(VDW )=15.705     E(CDIH)=65.241     E(NOE )=23.765     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1514.775        E(kin)=794.281       temperature=990.583    |
 | Etotal =720.494    grad(E)=54.377     E(BOND)=203.989    E(ANGL)=306.472    |
 | E(IMPR)=109.011    E(VDW )=15.444     E(CDIH)=67.583     E(NOE )=17.995     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1548.427        E(kin)=788.275       temperature=983.093    |
 | Etotal =760.152    grad(E)=55.856     E(BOND)=201.911    E(ANGL)=343.320    |
 | E(IMPR)=102.530    E(VDW )=16.577     E(CDIH)=72.825     E(NOE )=22.989     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1551.992        E(kin)=782.984       temperature=976.494    |
 | Etotal =769.008    grad(E)=56.529     E(BOND)=204.276    E(ANGL)=330.817    |
 | E(IMPR)=96.534     E(VDW )=17.527     E(CDIH)=94.530     E(NOE )=25.323     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1510.871        E(kin)=793.853       temperature=990.049    |
 | Etotal =717.019    grad(E)=56.093     E(BOND)=185.686    E(ANGL)=328.759    |
 | E(IMPR)=60.927     E(VDW )=18.220     E(CDIH)=92.783     E(NOE )=30.644     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1566.832        E(kin)=773.082       temperature=964.145    |
 | Etotal =793.751    grad(E)=58.150     E(BOND)=197.135    E(ANGL)=377.733    |
 | E(IMPR)=89.397     E(VDW )=21.947     E(CDIH)=88.767     E(NOE )=18.772     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1569.130        E(kin)=780.657       temperature=973.592    |
 | Etotal =788.473    grad(E)=59.718     E(BOND)=197.761    E(ANGL)=371.778    |
 | E(IMPR)=89.176     E(VDW )=22.212     E(CDIH)=70.906     E(NOE )=36.640     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1602.301        E(kin)=779.166       temperature=971.733    |
 | Etotal =823.135    grad(E)=57.739     E(BOND)=198.179    E(ANGL)=381.407    |
 | E(IMPR)=89.852     E(VDW )=23.852     E(CDIH)=103.942    E(NOE )=25.904     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1630.403        E(kin)=820.458       temperature=1023.230   |
 | Etotal =809.945    grad(E)=60.510     E(BOND)=208.377    E(ANGL)=370.459    |
 | E(IMPR)=73.679     E(VDW )=25.621     E(CDIH)=104.805    E(NOE )=27.005     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1549.383        E(kin)=803.158       temperature=1001.654   |
 | Etotal =746.226    grad(E)=59.188     E(BOND)=208.443    E(ANGL)=335.478    |
 | E(IMPR)=80.595     E(VDW )=24.185     E(CDIH)=71.190     E(NOE )=26.334     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1557.658        E(kin)=797.413       temperature=994.490    |
 | Etotal =760.244    grad(E)=58.804     E(BOND)=234.004    E(ANGL)=340.172    |
 | E(IMPR)=78.904     E(VDW )=21.666     E(CDIH)=63.771     E(NOE )=21.728     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1526.253        E(kin)=821.918       temperature=1025.051   |
 | Etotal =704.334    grad(E)=57.457     E(BOND)=211.403    E(ANGL)=321.434    |
 | E(IMPR)=66.123     E(VDW )=24.217     E(CDIH)=54.746     E(NOE )=26.412     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1516.392        E(kin)=815.744       temperature=1017.351   |
 | Etotal =700.648    grad(E)=58.994     E(BOND)=224.641    E(ANGL)=295.710    |
 | E(IMPR)=83.006     E(VDW )=26.144     E(CDIH)=56.251     E(NOE )=14.896     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1581.505        E(kin)=792.740       temperature=988.662    |
 | Etotal =788.765    grad(E)=61.540     E(BOND)=263.221    E(ANGL)=341.795    |
 | E(IMPR)=90.889     E(VDW )=28.087     E(CDIH)=42.019     E(NOE )=22.754     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1561.936        E(kin)=810.701       temperature=1011.061   |
 | Etotal =751.235    grad(E)=61.752     E(BOND)=229.265    E(ANGL)=331.259    |
 | E(IMPR)=89.582     E(VDW )=31.832     E(CDIH)=44.396     E(NOE )=24.901     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1546.687        E(kin)=818.010       temperature=1020.177   |
 | Etotal =728.677    grad(E)=57.791     E(BOND)=193.401    E(ANGL)=350.405    |
 | E(IMPR)=82.264     E(VDW )=33.217     E(CDIH)=48.851     E(NOE )=20.539     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1612.299        E(kin)=778.800       temperature=971.276    |
 | Etotal =833.499    grad(E)=60.316     E(BOND)=226.594    E(ANGL)=394.198    |
 | E(IMPR)=83.709     E(VDW )=37.055     E(CDIH)=60.324     E(NOE )=31.620     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1589.704        E(kin)=839.342       temperature=1046.781   |
 | Etotal =750.362    grad(E)=58.380     E(BOND)=206.622    E(ANGL)=336.517    |
 | E(IMPR)=84.043     E(VDW )=38.255     E(CDIH)=49.165     E(NOE )=35.759     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1546.293        E(kin)=799.821       temperature=997.492    |
 | Etotal =746.472    grad(E)=60.468     E(BOND)=237.292    E(ANGL)=337.019    |
 | E(IMPR)=65.475     E(VDW )=36.732     E(CDIH)=42.511     E(NOE )=27.442     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1614.007        E(kin)=801.727       temperature=999.870    |
 | Etotal =812.280    grad(E)=61.257     E(BOND)=226.038    E(ANGL)=388.410    |
 | E(IMPR)=84.536     E(VDW )=34.751     E(CDIH)=44.730     E(NOE )=33.814     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1604.509        E(kin)=795.641       temperature=992.280    |
 | Etotal =808.867    grad(E)=62.091     E(BOND)=234.860    E(ANGL)=363.412    |
 | E(IMPR)=97.484     E(VDW )=35.372     E(CDIH)=53.016     E(NOE )=24.723     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1586.308        E(kin)=862.100       temperature=1075.164   |
 | Etotal =724.208    grad(E)=61.282     E(BOND)=203.205    E(ANGL)=333.119    |
 | E(IMPR)=56.823     E(VDW )=34.863     E(CDIH)=69.239     E(NOE )=26.959     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1570.041        E(kin)=775.460       temperature=967.111    |
 | Etotal =794.581    grad(E)=61.577     E(BOND)=226.586    E(ANGL)=402.679    |
 | E(IMPR)=67.487     E(VDW )=33.012     E(CDIH)=49.645     E(NOE )=15.172     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1558.516        E(kin)=820.022       temperature=1022.686   |
 | Etotal =738.494    grad(E)=58.161     E(BOND)=206.476    E(ANGL)=355.579    |
 | E(IMPR)=66.349     E(VDW )=29.935     E(CDIH)=38.187     E(NOE )=41.968     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1536.318        E(kin)=770.628       temperature=961.085    |
 | Etotal =765.690    grad(E)=61.852     E(BOND)=239.679    E(ANGL)=363.909    |
 | E(IMPR)=56.084     E(VDW )=28.750     E(CDIH)=36.244     E(NOE )=41.025     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1592.732        E(kin)=810.493       temperature=1010.802   |
 | Etotal =782.239    grad(E)=61.868     E(BOND)=242.156    E(ANGL)=336.528    |
 | E(IMPR)=94.079     E(VDW )=28.123     E(CDIH)=60.838     E(NOE )=20.514     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1612.684        E(kin)=795.775       temperature=992.447    |
 | Etotal =816.909    grad(E)=61.549     E(BOND)=237.839    E(ANGL)=370.788    |
 | E(IMPR)=83.877     E(VDW )=25.067     E(CDIH)=68.530     E(NOE )=30.808     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1665.255        E(kin)=815.719       temperature=1017.320   |
 | Etotal =849.536    grad(E)=64.477     E(BOND)=232.973    E(ANGL)=391.888    |
 | E(IMPR)=99.127     E(VDW )=24.268     E(CDIH)=57.529     E(NOE )=43.750     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1641.792        E(kin)=823.134       temperature=1026.568   |
 | Etotal =818.658    grad(E)=60.668     E(BOND)=227.391    E(ANGL)=382.588    |
 | E(IMPR)=90.415     E(VDW )=22.610     E(CDIH)=49.126     E(NOE )=46.528     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1634.947        E(kin)=821.899       temperature=1025.027   |
 | Etotal =813.048    grad(E)=60.287     E(BOND)=260.924    E(ANGL)=380.655    |
 | E(IMPR)=69.753     E(VDW )=23.353     E(CDIH)=40.601     E(NOE )=37.763     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1598.112        E(kin)=838.305       temperature=1045.488   |
 | Etotal =759.807    grad(E)=62.097     E(BOND)=233.166    E(ANGL)=353.652    |
 | E(IMPR)=81.793     E(VDW )=22.326     E(CDIH)=39.818     E(NOE )=29.052     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1574.542        E(kin)=799.836       temperature=997.511    |
 | Etotal =774.706    grad(E)=61.992     E(BOND)=251.623    E(ANGL)=355.554    |
 | E(IMPR)=78.180     E(VDW )=23.431     E(CDIH)=41.199     E(NOE )=24.719     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1590.691        E(kin)=799.289       temperature=996.829    |
 | Etotal =791.402    grad(E)=61.187     E(BOND)=239.964    E(ANGL)=361.495    |
 | E(IMPR)=97.726     E(VDW )=23.421     E(CDIH)=50.055     E(NOE )=18.741     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1585.787        E(kin)=765.713       temperature=954.955    |
 | Etotal =820.074    grad(E)=63.833     E(BOND)=237.769    E(ANGL)=375.607    |
 | E(IMPR)=95.543     E(VDW )=21.674     E(CDIH)=59.277     E(NOE )=30.204     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1597.263        E(kin)=819.927       temperature=1022.568   |
 | Etotal =777.336    grad(E)=61.865     E(BOND)=228.737    E(ANGL)=356.114    |
 | E(IMPR)=80.645     E(VDW )=21.184     E(CDIH)=71.732     E(NOE )=18.924     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1584.522        E(kin)=785.549       temperature=979.693    |
 | Etotal =798.973    grad(E)=62.503     E(BOND)=263.411    E(ANGL)=350.335    |
 | E(IMPR)=79.212     E(VDW )=20.647     E(CDIH)=60.349     E(NOE )=25.019     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1627.203        E(kin)=744.288       temperature=928.235    |
 | Etotal =882.916    grad(E)=65.575     E(BOND)=265.079    E(ANGL)=413.130    |
 | E(IMPR)=84.382     E(VDW )=18.877     E(CDIH)=52.352     E(NOE )=49.096     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1602.453        E(kin)=799.248       temperature=996.777    |
 | Etotal =803.206    grad(E)=62.355     E(BOND)=273.881    E(ANGL)=365.722    |
 | E(IMPR)=58.768     E(VDW )=18.502     E(CDIH)=48.989     E(NOE )=37.344     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1578.473        E(kin)=815.645       temperature=1017.227   |
 | Etotal =762.828    grad(E)=61.956     E(BOND)=225.662    E(ANGL)=368.247    |
 | E(IMPR)=84.882     E(VDW )=21.717     E(CDIH)=44.779     E(NOE )=17.541     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1604.084        E(kin)=823.663       temperature=1027.227   |
 | Etotal =780.421    grad(E)=61.318     E(BOND)=216.670    E(ANGL)=386.332    |
 | E(IMPR)=90.656     E(VDW )=22.200     E(CDIH)=44.182     E(NOE )=20.382     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1582.044        E(kin)=791.994       temperature=987.731    |
 | Etotal =790.050    grad(E)=64.332     E(BOND)=231.027    E(ANGL)=395.667    |
 | E(IMPR)=72.172     E(VDW )=21.075     E(CDIH)=43.251     E(NOE )=26.859     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1592.402        E(kin)=813.279       temperature=1014.277   |
 | Etotal =779.123    grad(E)=64.178     E(BOND)=281.196    E(ANGL)=347.431    |
 | E(IMPR)=60.104     E(VDW )=22.173     E(CDIH)=45.845     E(NOE )=22.374     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1604.636        E(kin)=803.907       temperature=1002.588   |
 | Etotal =800.730    grad(E)=61.622     E(BOND)=236.552    E(ANGL)=399.752    |
 | E(IMPR)=76.914     E(VDW )=22.259     E(CDIH)=46.648     E(NOE )=18.604     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1635.843        E(kin)=774.668       temperature=966.124    |
 | Etotal =861.175    grad(E)=65.390     E(BOND)=257.231    E(ANGL)=430.154    |
 | E(IMPR)=81.183     E(VDW )=20.835     E(CDIH)=55.230     E(NOE )=16.542     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1636.637        E(kin)=772.410       temperature=963.307    |
 | Etotal =864.227    grad(E)=66.809     E(BOND)=284.050    E(ANGL)=375.640    |
 | E(IMPR)=94.451     E(VDW )=20.107     E(CDIH)=60.229     E(NOE )=29.751     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1637.319        E(kin)=836.957       temperature=1043.807   |
 | Etotal =800.362    grad(E)=61.725     E(BOND)=246.874    E(ANGL)=364.655    |
 | E(IMPR)=102.638    E(VDW )=19.181     E(CDIH)=44.353     E(NOE )=22.660     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1637.528        E(kin)=768.579       temperature=958.529    |
 | Etotal =868.949    grad(E)=66.376     E(BOND)=269.743    E(ANGL)=411.278    |
 | E(IMPR)=102.754    E(VDW )=19.071     E(CDIH)=53.139     E(NOE )=12.963     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1598.086        E(kin)=854.020       temperature=1065.086   |
 | Etotal =744.066    grad(E)=58.175     E(BOND)=230.214    E(ANGL)=335.919    |
 | E(IMPR)=73.899     E(VDW )=21.411     E(CDIH)=53.112     E(NOE )=29.510     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1628.369        E(kin)=823.212       temperature=1026.665   |
 | Etotal =805.157    grad(E)=62.689     E(BOND)=216.981    E(ANGL)=386.440    |
 | E(IMPR)=90.416     E(VDW )=23.600     E(CDIH)=63.527     E(NOE )=24.194     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1621.933        E(kin)=805.786       temperature=1004.932   |
 | Etotal =816.147    grad(E)=63.596     E(BOND)=236.952    E(ANGL)=390.122    |
 | E(IMPR)=85.871     E(VDW )=23.948     E(CDIH)=50.908     E(NOE )=28.346     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1612.897        E(kin)=796.765       temperature=993.681    |
 | Etotal =816.132    grad(E)=64.950     E(BOND)=256.775    E(ANGL)=387.667    |
 | E(IMPR)=81.643     E(VDW )=21.753     E(CDIH)=46.695     E(NOE )=21.598     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1597.145        E(kin)=806.811       temperature=1006.211   |
 | Etotal =790.333    grad(E)=62.441     E(BOND)=236.664    E(ANGL)=383.537    |
 | E(IMPR)=81.422     E(VDW )=22.220     E(CDIH)=44.505     E(NOE )=21.985     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1599.446        E(kin)=836.798       temperature=1043.608   |
 | Etotal =762.648    grad(E)=64.272     E(BOND)=271.329    E(ANGL)=314.191    |
 | E(IMPR)=82.624     E(VDW )=23.897     E(CDIH)=56.895     E(NOE )=13.712     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1582.225        E(kin)=790.527       temperature=985.901    |
 | Etotal =791.698    grad(E)=64.774     E(BOND)=267.810    E(ANGL)=346.562    |
 | E(IMPR)=80.689     E(VDW )=24.753     E(CDIH)=56.375     E(NOE )=15.511     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1594.547        E(kin)=841.192       temperature=1049.088   |
 | Etotal =753.355    grad(E)=60.691     E(BOND)=233.329    E(ANGL)=350.775    |
 | E(IMPR)=74.914     E(VDW )=25.488     E(CDIH)=44.466     E(NOE )=24.383     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1603.944        E(kin)=861.965       temperature=1074.995   |
 | Etotal =741.979    grad(E)=61.516     E(BOND)=215.709    E(ANGL)=353.304    |
 | E(IMPR)=74.356     E(VDW )=27.767     E(CDIH)=47.997     E(NOE )=22.846     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1639.394        E(kin)=814.715       temperature=1016.068   |
 | Etotal =824.679    grad(E)=62.780     E(BOND)=246.882    E(ANGL)=384.258    |
 | E(IMPR)=75.333     E(VDW )=27.159     E(CDIH)=57.060     E(NOE )=33.987     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1631.404        E(kin)=829.754       temperature=1034.824   |
 | Etotal =801.650    grad(E)=64.082     E(BOND)=255.168    E(ANGL)=370.992    |
 | E(IMPR)=80.637     E(VDW )=27.522     E(CDIH)=53.167     E(NOE )=14.164     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1645.883        E(kin)=833.151       temperature=1039.059   |
 | Etotal =812.732    grad(E)=63.915     E(BOND)=232.300    E(ANGL)=400.295    |
 | E(IMPR)=78.509     E(VDW )=27.670     E(CDIH)=63.252     E(NOE )=10.706     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1645.992        E(kin)=800.637       temperature=998.510    |
 | Etotal =845.354    grad(E)=67.295     E(BOND)=258.299    E(ANGL)=389.260    |
 | E(IMPR)=80.845     E(VDW )=26.197     E(CDIH)=60.263     E(NOE )=30.490     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1632.212        E(kin)=819.154       temperature=1021.603   |
 | Etotal =813.058    grad(E)=61.467     E(BOND)=255.989    E(ANGL)=379.893    |
 | E(IMPR)=81.225     E(VDW )=23.773     E(CDIH)=38.931     E(NOE )=33.247     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1580.818        E(kin)=805.176       temperature=1004.171   |
 | Etotal =775.642    grad(E)=65.771     E(BOND)=228.627    E(ANGL)=387.569    |
 | E(IMPR)=75.160     E(VDW )=20.143     E(CDIH)=36.333     E(NOE )=27.809     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1615.313        E(kin)=803.474       temperature=1002.048   |
 | Etotal =811.840    grad(E)=66.480     E(BOND)=251.393    E(ANGL)=399.722    |
 | E(IMPR)=73.715     E(VDW )=19.271     E(CDIH)=44.441     E(NOE )=23.298     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1614.790        E(kin)=780.477       temperature=973.367    |
 | Etotal =834.314    grad(E)=67.383     E(BOND)=294.942    E(ANGL)=348.404    |
 | E(IMPR)=97.089     E(VDW )=17.349     E(CDIH)=56.606     E(NOE )=19.923     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1579.833        E(kin)=796.704       temperature=993.605    |
 | Etotal =783.130    grad(E)=62.861     E(BOND)=272.956    E(ANGL)=330.486    |
 | E(IMPR)=88.932     E(VDW )=17.087     E(CDIH)=48.000     E(NOE )=25.669     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1610.967        E(kin)=755.441       temperature=942.144    |
 | Etotal =855.527    grad(E)=68.924     E(BOND)=290.681    E(ANGL)=410.295    |
 | E(IMPR)=72.757     E(VDW )=19.107     E(CDIH)=45.038     E(NOE )=17.650     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1621.464        E(kin)=791.568       temperature=987.199    |
 | Etotal =829.896    grad(E)=66.250     E(BOND)=283.391    E(ANGL)=346.669    |
 | E(IMPR)=104.230    E(VDW )=17.855     E(CDIH)=58.653     E(NOE )=19.098     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1609.287        E(kin)=816.841       temperature=1018.719   |
 | Etotal =792.446    grad(E)=64.890     E(BOND)=252.216    E(ANGL)=348.592    |
 | E(IMPR)=87.004     E(VDW )=17.394     E(CDIH)=72.182     E(NOE )=15.057     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1616.524        E(kin)=822.748       temperature=1026.085   |
 | Etotal =793.776    grad(E)=62.996     E(BOND)=249.632    E(ANGL)=363.673    |
 | E(IMPR)=91.651     E(VDW )=15.803     E(CDIH)=48.396     E(NOE )=24.621     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1598.142        E(kin)=807.502       temperature=1007.071   |
 | Etotal =790.640    grad(E)=64.724     E(BOND)=250.816    E(ANGL)=373.365    |
 | E(IMPR)=86.568     E(VDW )=17.539     E(CDIH)=43.050     E(NOE )=19.303     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1619.113        E(kin)=785.915       temperature=980.150    |
 | Etotal =833.198    grad(E)=65.156     E(BOND)=285.064    E(ANGL)=363.742    |
 | E(IMPR)=83.097     E(VDW )=18.785     E(CDIH)=49.683     E(NOE )=32.827     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1625.346        E(kin)=798.111       temperature=995.360    |
 | Etotal =827.235    grad(E)=67.181     E(BOND)=267.985    E(ANGL)=382.850    |
 | E(IMPR)=75.472     E(VDW )=19.377     E(CDIH)=46.392     E(NOE )=35.159     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1638.457        E(kin)=804.795       temperature=1003.696   |
 | Etotal =833.662    grad(E)=67.471     E(BOND)=278.288    E(ANGL)=417.066    |
 | E(IMPR)=57.369     E(VDW )=17.488     E(CDIH)=50.287     E(NOE )=13.163     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1623.174        E(kin)=817.799       temperature=1019.914   |
 | Etotal =805.375    grad(E)=65.764     E(BOND)=267.525    E(ANGL)=338.335    |
 | E(IMPR)=105.147    E(VDW )=16.364     E(CDIH)=54.902     E(NOE )=23.102     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1645.761        E(kin)=806.703       temperature=1006.075   |
 | Etotal =839.058    grad(E)=66.694     E(BOND)=260.466    E(ANGL)=398.413    |
 | E(IMPR)=70.520     E(VDW )=14.781     E(CDIH)=64.613     E(NOE )=30.264     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1632.345        E(kin)=838.078       temperature=1045.205   |
 | Etotal =794.267    grad(E)=65.189     E(BOND)=263.572    E(ANGL)=352.389    |
 | E(IMPR)=85.282     E(VDW )=15.630     E(CDIH)=51.771     E(NOE )=25.623     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1601.194        E(kin)=771.152       temperature=961.738    |
 | Etotal =830.042    grad(E)=67.035     E(BOND)=284.926    E(ANGL)=378.812    |
 | E(IMPR)=84.898     E(VDW )=15.052     E(CDIH)=56.054     E(NOE )=10.301     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1591.529        E(kin)=805.015       temperature=1003.970   |
 | Etotal =786.515    grad(E)=64.377     E(BOND)=287.290    E(ANGL)=334.950    |
 | E(IMPR)=74.395     E(VDW )=18.387     E(CDIH)=49.025     E(NOE )=22.468     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1620.859        E(kin)=785.790       temperature=979.993    |
 | Etotal =835.069    grad(E)=68.885     E(BOND)=279.821    E(ANGL)=395.138    |
 | E(IMPR)=66.582     E(VDW )=22.442     E(CDIH)=54.479     E(NOE )=16.607     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1592.258        E(kin)=824.320       temperature=1028.046   |
 | Etotal =767.938    grad(E)=61.291     E(BOND)=237.437    E(ANGL)=361.476    |
 | E(IMPR)=80.041     E(VDW )=24.688     E(CDIH)=46.728     E(NOE )=17.568     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1640.794        E(kin)=820.189       temperature=1022.894   |
 | Etotal =820.605    grad(E)=66.835     E(BOND)=250.017    E(ANGL)=392.439    |
 | E(IMPR)=80.248     E(VDW )=25.266     E(CDIH)=46.013     E(NOE )=26.622     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1581.034        E(kin)=807.544       temperature=1007.124   |
 | Etotal =773.490    grad(E)=63.855     E(BOND)=263.930    E(ANGL)=350.999    |
 | E(IMPR)=68.877     E(VDW )=25.778     E(CDIH)=39.325     E(NOE )=24.581     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1607.151        E(kin)=816.812       temperature=1018.683   |
 | Etotal =790.338    grad(E)=66.530     E(BOND)=270.669    E(ANGL)=341.646    |
 | E(IMPR)=95.393     E(VDW )=28.044     E(CDIH)=33.485     E(NOE )=21.100     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1602.933        E(kin)=799.961       temperature=997.667    |
 | Etotal =802.972    grad(E)=64.186     E(BOND)=255.455    E(ANGL)=374.638    |
 | E(IMPR)=80.049     E(VDW )=28.392     E(CDIH)=45.641     E(NOE )=18.797     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1618.926        E(kin)=816.901       temperature=1018.793   |
 | Etotal =802.025    grad(E)=64.075     E(BOND)=245.497    E(ANGL)=370.767    |
 | E(IMPR)=98.526     E(VDW )=29.312     E(CDIH)=39.371     E(NOE )=18.552     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1611.827        E(kin)=800.116       temperature=997.861    |
 | Etotal =811.711    grad(E)=67.332     E(BOND)=248.482    E(ANGL)=396.985    |
 | E(IMPR)=72.209     E(VDW )=28.611     E(CDIH)=36.155     E(NOE )=29.269     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1628.399        E(kin)=787.108       temperature=981.638    |
 | Etotal =841.291    grad(E)=68.174     E(BOND)=270.097    E(ANGL)=386.271    |
 | E(IMPR)=108.681    E(VDW )=30.038     E(CDIH)=32.864     E(NOE )=13.339     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1625.917        E(kin)=789.224       temperature=984.276    |
 | Etotal =836.693    grad(E)=70.442     E(BOND)=259.712    E(ANGL)=401.336    |
 | E(IMPR)=86.565     E(VDW )=33.636     E(CDIH)=35.442     E(NOE )=20.003     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1617.858        E(kin)=733.662       temperature=914.983    |
 | Etotal =884.196    grad(E)=67.256     E(BOND)=264.415    E(ANGL)=433.218    |
 | E(IMPR)=91.507     E(VDW )=33.433     E(CDIH)=31.906     E(NOE )=29.718     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1624.311        E(kin)=778.749       temperature=971.213    |
 | Etotal =845.562    grad(E)=65.521     E(BOND)=249.225    E(ANGL)=417.609    |
 | E(IMPR)=79.855     E(VDW )=32.636     E(CDIH)=34.193     E(NOE )=32.043     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1632.175        E(kin)=821.121       temperature=1024.056   |
 | Etotal =811.054    grad(E)=67.810     E(BOND)=262.449    E(ANGL)=369.796    |
 | E(IMPR)=83.793     E(VDW )=34.065     E(CDIH)=37.204     E(NOE )=23.747     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1644.012        E(kin)=792.895       temperature=988.854    |
 | Etotal =851.118    grad(E)=72.142     E(BOND)=273.166    E(ANGL)=417.355    |
 | E(IMPR)=72.404     E(VDW )=31.939     E(CDIH)=47.292     E(NOE )=8.962      |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1654.688        E(kin)=809.659       temperature=1009.762   |
 | Etotal =845.029    grad(E)=66.545     E(BOND)=263.676    E(ANGL)=413.447    |
 | E(IMPR)=62.104     E(VDW )=30.536     E(CDIH)=54.264     E(NOE )=21.003     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1644.620        E(kin)=830.383       temperature=1035.608   |
 | Etotal =814.237    grad(E)=68.540     E(BOND)=280.904    E(ANGL)=349.281    |
 | E(IMPR)=79.845     E(VDW )=28.477     E(CDIH)=50.127     E(NOE )=25.604     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1622.364        E(kin)=837.217       temperature=1044.131   |
 | Etotal =785.147    grad(E)=66.974     E(BOND)=290.636    E(ANGL)=312.731    |
 | E(IMPR)=88.333     E(VDW )=28.399     E(CDIH)=36.192     E(NOE )=28.855     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1623.967        E(kin)=799.783       temperature=997.445    |
 | Etotal =824.184    grad(E)=68.054     E(BOND)=266.194    E(ANGL)=387.681    |
 | E(IMPR)=88.791     E(VDW )=28.365     E(CDIH)=31.039     E(NOE )=22.115     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1641.034        E(kin)=788.403       temperature=983.253    |
 | Etotal =852.631    grad(E)=68.879     E(BOND)=284.701    E(ANGL)=371.305    |
 | E(IMPR)=86.026     E(VDW )=26.108     E(CDIH)=38.028     E(NOE )=46.463     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1615.333        E(kin)=799.245       temperature=996.774    |
 | Etotal =816.088    grad(E)=68.398     E(BOND)=263.930    E(ANGL)=365.843    |
 | E(IMPR)=83.026     E(VDW )=25.489     E(CDIH)=48.904     E(NOE )=28.897     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1608.058        E(kin)=788.642       temperature=983.550    |
 | Etotal =819.416    grad(E)=70.733     E(BOND)=274.801    E(ANGL)=374.361    |
 | E(IMPR)=70.113     E(VDW )=24.195     E(CDIH)=46.672     E(NOE )=29.274     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1648.826        E(kin)=757.622       temperature=944.865    |
 | Etotal =891.203    grad(E)=69.659     E(BOND)=286.997    E(ANGL)=426.298    |
 | E(IMPR)=82.882     E(VDW )=24.437     E(CDIH)=37.783     E(NOE )=32.806     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1621.767        E(kin)=809.256       temperature=1009.260   |
 | Etotal =812.510    grad(E)=71.581     E(BOND)=297.591    E(ANGL)=351.470    |
 | E(IMPR)=79.942     E(VDW )=22.978     E(CDIH)=33.127     E(NOE )=27.403     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1596.327        E(kin)=829.443       temperature=1034.436   |
 | Etotal =766.883    grad(E)=63.491     E(BOND)=236.890    E(ANGL)=369.774    |
 | E(IMPR)=66.469     E(VDW )=23.029     E(CDIH)=42.926     E(NOE )=27.795     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1602.575        E(kin)=802.491       temperature=1000.823   |
 | Etotal =800.084    grad(E)=71.479     E(BOND)=303.604    E(ANGL)=351.045    |
 | E(IMPR)=57.002     E(VDW )=20.006     E(CDIH)=43.189     E(NOE )=25.238     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1622.569        E(kin)=787.984       temperature=982.730    |
 | Etotal =834.585    grad(E)=69.254     E(BOND)=309.041    E(ANGL)=369.733    |
 | E(IMPR)=86.710     E(VDW )=18.621     E(CDIH)=29.607     E(NOE )=20.873     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1609.316        E(kin)=827.989       temperature=1032.622   |
 | Etotal =781.327    grad(E)=67.388     E(BOND)=255.499    E(ANGL)=389.609    |
 | E(IMPR)=70.446     E(VDW )=17.294     E(CDIH)=34.535     E(NOE )=13.944     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1625.520        E(kin)=814.105       temperature=1015.307   |
 | Etotal =811.415    grad(E)=70.881     E(BOND)=297.293    E(ANGL)=370.100    |
 | E(IMPR)=79.132     E(VDW )=16.580     E(CDIH)=35.171     E(NOE )=13.138     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1624.938        E(kin)=775.138       temperature=966.710    |
 | Etotal =849.800    grad(E)=69.946     E(BOND)=264.883    E(ANGL)=415.379    |
 | E(IMPR)=95.315     E(VDW )=17.014     E(CDIH)=35.190     E(NOE )=22.019     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1611.203        E(kin)=837.505       temperature=1044.490   |
 | Etotal =773.698    grad(E)=68.178     E(BOND)=279.087    E(ANGL)=363.409    |
 | E(IMPR)=55.078     E(VDW )=17.925     E(CDIH)=39.741     E(NOE )=18.458     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1624.363        E(kin)=790.565       temperature=985.949    |
 | Etotal =833.798    grad(E)=70.650     E(BOND)=268.411    E(ANGL)=398.760    |
 | E(IMPR)=77.887     E(VDW )=20.025     E(CDIH)=42.303     E(NOE )=26.413     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1629.309        E(kin)=780.284       temperature=973.127    |
 | Etotal =849.025    grad(E)=72.066     E(BOND)=294.430    E(ANGL)=391.975    |
 | E(IMPR)=86.667     E(VDW )=21.814     E(CDIH)=34.460     E(NOE )=19.679     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1595.593        E(kin)=822.444       temperature=1025.707   |
 | Etotal =773.149    grad(E)=67.008     E(BOND)=265.968    E(ANGL)=350.674    |
 | E(IMPR)=65.104     E(VDW )=22.698     E(CDIH)=37.693     E(NOE )=31.012     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1625.252        E(kin)=814.481       temperature=1015.776   |
 | Etotal =810.771    grad(E)=69.632     E(BOND)=275.011    E(ANGL)=382.818    |
 | E(IMPR)=72.313     E(VDW )=23.765     E(CDIH)=44.032     E(NOE )=12.833     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1602.131        E(kin)=780.145       temperature=972.954    |
 | Etotal =821.986    grad(E)=68.328     E(BOND)=257.241    E(ANGL)=393.597    |
 | E(IMPR)=97.023     E(VDW )=20.648     E(CDIH)=36.605     E(NOE )=16.872     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1625.760        E(kin)=805.274       temperature=1004.294   |
 | Etotal =820.486    grad(E)=69.515     E(BOND)=259.648    E(ANGL)=396.698    |
 | E(IMPR)=85.212     E(VDW )=20.873     E(CDIH)=37.128     E(NOE )=20.927     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1611.315        E(kin)=813.345       temperature=1014.359   |
 | Etotal =797.970    grad(E)=67.149     E(BOND)=263.683    E(ANGL)=357.350    |
 | E(IMPR)=94.766     E(VDW )=19.485     E(CDIH)=44.120     E(NOE )=18.566     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1643.157        E(kin)=845.943       temperature=1055.013   |
 | Etotal =797.214    grad(E)=69.349     E(BOND)=249.040    E(ANGL)=384.722    |
 | E(IMPR)=73.045     E(VDW )=18.493     E(CDIH)=57.386     E(NOE )=14.527     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1638.247        E(kin)=780.128       temperature=972.932    |
 | Etotal =858.119    grad(E)=67.287     E(BOND)=262.928    E(ANGL)=433.037    |
 | E(IMPR)=66.672     E(VDW )=18.465     E(CDIH)=57.120     E(NOE )=19.898     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1614.410        E(kin)=805.539       temperature=1004.624   |
 | Etotal =808.871    grad(E)=69.735     E(BOND)=295.291    E(ANGL)=364.488    |
 | E(IMPR)=73.566     E(VDW )=15.394     E(CDIH)=39.816     E(NOE )=20.317     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1625.049        E(kin)=815.938       temperature=1017.592   |
 | Etotal =809.112    grad(E)=69.771     E(BOND)=327.061    E(ANGL)=313.473    |
 | E(IMPR)=89.812     E(VDW )=14.224     E(CDIH)=34.506     E(NOE )=30.036     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1605.203        E(kin)=826.409       temperature=1030.651   |
 | Etotal =778.794    grad(E)=67.370     E(BOND)=276.083    E(ANGL)=348.592    |
 | E(IMPR)=80.511     E(VDW )=15.364     E(CDIH)=38.225     E(NOE )=20.020     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1610.252        E(kin)=808.821       temperature=1008.717   |
 | Etotal =801.431    grad(E)=69.181     E(BOND)=282.191    E(ANGL)=365.777    |
 | E(IMPR)=72.130     E(VDW )=14.759     E(CDIH)=44.804     E(NOE )=21.770     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1637.647        E(kin)=831.032       temperature=1036.417   |
 | Etotal =806.615    grad(E)=68.482     E(BOND)=272.748    E(ANGL)=368.668    |
 | E(IMPR)=67.937     E(VDW )=16.850     E(CDIH)=55.981     E(NOE )=24.431     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1653.375        E(kin)=843.177       temperature=1051.564   |
 | Etotal =810.198    grad(E)=68.486     E(BOND)=278.762    E(ANGL)=365.998    |
 | E(IMPR)=67.668     E(VDW )=16.615     E(CDIH)=59.014     E(NOE )=22.142     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1658.102        E(kin)=807.862       temperature=1007.521   |
 | Etotal =850.241    grad(E)=70.320     E(BOND)=297.554    E(ANGL)=384.289    |
 | E(IMPR)=79.048     E(VDW )=16.794     E(CDIH)=52.239     E(NOE )=20.316     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1625.110        E(kin)=810.607       temperature=1010.944   |
 | Etotal =814.503    grad(E)=69.910     E(BOND)=255.338    E(ANGL)=389.153    |
 | E(IMPR)=84.048     E(VDW )=16.790     E(CDIH)=42.807     E(NOE )=26.367     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1618.736        E(kin)=834.273       temperature=1040.459   |
 | Etotal =784.463    grad(E)=67.205     E(BOND)=248.241    E(ANGL)=367.017    |
 | E(IMPR)=92.848     E(VDW )=16.570     E(CDIH)=41.767     E(NOE )=18.019     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1604.057        E(kin)=814.828       temperature=1016.209   |
 | Etotal =789.229    grad(E)=67.809     E(BOND)=278.569    E(ANGL)=348.597    |
 | E(IMPR)=84.851     E(VDW )=18.227     E(CDIH)=40.756     E(NOE )=18.230     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1593.927        E(kin)=818.479       temperature=1020.762   |
 | Etotal =775.448    grad(E)=64.636     E(BOND)=270.766    E(ANGL)=339.728    |
 | E(IMPR)=87.325     E(VDW )=21.248     E(CDIH)=40.556     E(NOE )=15.825     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1620.448        E(kin)=791.677       temperature=987.335    |
 | Etotal =828.772    grad(E)=72.053     E(BOND)=321.994    E(ANGL)=343.475    |
 | E(IMPR)=77.058     E(VDW )=22.819     E(CDIH)=49.292     E(NOE )=14.134     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1623.098        E(kin)=805.739       temperature=1004.874   |
 | Etotal =817.358    grad(E)=66.423     E(BOND)=283.082    E(ANGL)=354.892    |
 | E(IMPR)=80.778     E(VDW )=22.916     E(CDIH)=59.105     E(NOE )=16.585     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1627.028        E(kin)=824.182       temperature=1027.874   |
 | Etotal =802.846    grad(E)=68.332     E(BOND)=263.692    E(ANGL)=356.347    |
 | E(IMPR)=82.063     E(VDW )=23.719     E(CDIH)=55.681     E(NOE )=21.344     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1603.530        E(kin)=750.085       temperature=935.465    |
 | Etotal =853.445    grad(E)=71.814     E(BOND)=300.864    E(ANGL)=389.588    |
 | E(IMPR)=86.271     E(VDW )=24.016     E(CDIH)=38.451     E(NOE )=14.255     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1637.453        E(kin)=760.531       temperature=948.492    |
 | Etotal =876.922    grad(E)=72.261     E(BOND)=293.899    E(ANGL)=407.502    |
 | E(IMPR)=82.448     E(VDW )=23.953     E(CDIH)=34.163     E(NOE )=34.958     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1630.081        E(kin)=803.870       temperature=1002.542   |
 | Etotal =826.211    grad(E)=69.035     E(BOND)=310.981    E(ANGL)=346.687    |
 | E(IMPR)=84.290     E(VDW )=23.877     E(CDIH)=42.153     E(NOE )=18.223     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1633.290        E(kin)=793.751       temperature=989.922    |
 | Etotal =839.539    grad(E)=69.676     E(BOND)=274.088    E(ANGL)=385.611    |
 | E(IMPR)=91.278     E(VDW )=21.355     E(CDIH)=37.554     E(NOE )=29.652     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1630.775        E(kin)=843.973       temperature=1052.556   |
 | Etotal =786.802    grad(E)=68.731     E(BOND)=262.803    E(ANGL)=364.813    |
 | E(IMPR)=77.114     E(VDW )=20.003     E(CDIH)=33.889     E(NOE )=28.180     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1613.973        E(kin)=805.875       temperature=1005.043   |
 | Etotal =808.098    grad(E)=70.605     E(BOND)=292.788    E(ANGL)=360.474    |
 | E(IMPR)=73.150     E(VDW )=19.749     E(CDIH)=32.541     E(NOE )=29.397     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1606.331        E(kin)=755.391       temperature=942.083    |
 | Etotal =850.939    grad(E)=70.933     E(BOND)=298.252    E(ANGL)=399.685    |
 | E(IMPR)=80.697     E(VDW )=19.415     E(CDIH)=33.928     E(NOE )=18.964     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1594.437        E(kin)=781.514       temperature=974.661    |
 | Etotal =812.923    grad(E)=68.493     E(BOND)=284.450    E(ANGL)=383.702    |
 | E(IMPR)=74.028     E(VDW )=21.015     E(CDIH)=29.253     E(NOE )=20.475     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1612.425        E(kin)=848.715       temperature=1058.470   |
 | Etotal =763.710    grad(E)=65.568     E(BOND)=249.263    E(ANGL)=359.969    |
 | E(IMPR)=88.446     E(VDW )=19.958     E(CDIH)=29.896     E(NOE )=16.178     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1618.958        E(kin)=809.071       temperature=1009.029   |
 | Etotal =809.887    grad(E)=68.471     E(BOND)=288.045    E(ANGL)=351.747    |
 | E(IMPR)=78.023     E(VDW )=19.665     E(CDIH)=44.827     E(NOE )=27.579     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1601.804        E(kin)=814.638       temperature=1015.972   |
 | Etotal =787.166    grad(E)=69.143     E(BOND)=283.846    E(ANGL)=344.650    |
 | E(IMPR)=68.593     E(VDW )=17.110     E(CDIH)=31.929     E(NOE )=41.038     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1574.305        E(kin)=793.595       temperature=989.728    |
 | Etotal =780.710    grad(E)=65.697     E(BOND)=277.813    E(ANGL)=359.635    |
 | E(IMPR)=72.145     E(VDW )=16.701     E(CDIH)=37.234     E(NOE )=17.182     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1596.982        E(kin)=801.657       temperature=999.783    |
 | Etotal =795.324    grad(E)=68.352     E(BOND)=311.536    E(ANGL)=329.921    |
 | E(IMPR)=78.563     E(VDW )=17.375     E(CDIH)=41.931     E(NOE )=15.999     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1564.096        E(kin)=815.595       temperature=1017.165   |
 | Etotal =748.501    grad(E)=64.058     E(BOND)=265.429    E(ANGL)=354.540    |
 | E(IMPR)=63.611     E(VDW )=17.245     E(CDIH)=37.619     E(NOE )=10.057     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1612.108        E(kin)=791.401       temperature=986.991    |
 | Etotal =820.707    grad(E)=67.748     E(BOND)=265.113    E(ANGL)=420.971    |
 | E(IMPR)=57.056     E(VDW )=17.601     E(CDIH)=37.520     E(NOE )=22.445     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1609.767        E(kin)=830.132       temperature=1035.295   |
 | Etotal =779.635    grad(E)=64.814     E(BOND)=250.792    E(ANGL)=371.266    |
 | E(IMPR)=64.641     E(VDW )=18.997     E(CDIH)=36.467     E(NOE )=37.472     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1585.148        E(kin)=783.807       temperature=977.520    |
 | Etotal =801.342    grad(E)=68.536     E(BOND)=264.039    E(ANGL)=385.848    |
 | E(IMPR)=82.537     E(VDW )=22.819     E(CDIH)=28.738     E(NOE )=17.360     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1594.337        E(kin)=817.672       temperature=1019.755   |
 | Etotal =776.665    grad(E)=65.780     E(BOND)=244.067    E(ANGL)=395.556    |
 | E(IMPR)=67.683     E(VDW )=21.286     E(CDIH)=30.694     E(NOE )=17.379     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1609.659        E(kin)=800.254       temperature=998.032    |
 | Etotal =809.406    grad(E)=71.059     E(BOND)=296.573    E(ANGL)=345.509    |
 | E(IMPR)=81.374     E(VDW )=18.480     E(CDIH)=36.743     E(NOE )=30.727     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1579.860        E(kin)=792.347       temperature=988.171    |
 | Etotal =787.513    grad(E)=67.021     E(BOND)=274.694    E(ANGL)=356.998    |
 | E(IMPR)=61.977     E(VDW )=14.658     E(CDIH)=40.005     E(NOE )=39.182     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1596.158        E(kin)=798.933       temperature=996.385    |
 | Etotal =797.225    grad(E)=65.105     E(BOND)=263.267    E(ANGL)=386.844    |
 | E(IMPR)=68.156     E(VDW )=15.005     E(CDIH)=47.693     E(NOE )=16.261     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1621.509        E(kin)=809.384       temperature=1009.419   |
 | Etotal =812.125    grad(E)=68.549     E(BOND)=287.345    E(ANGL)=371.906    |
 | E(IMPR)=80.301     E(VDW )=15.087     E(CDIH)=46.042     E(NOE )=11.444     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1618.066        E(kin)=825.201       temperature=1029.145   |
 | Etotal =792.865    grad(E)=68.024     E(BOND)=252.601    E(ANGL)=398.503    |
 | E(IMPR)=58.948     E(VDW )=16.162     E(CDIH)=47.884     E(NOE )=18.768     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1615.332        E(kin)=799.307       temperature=996.852    |
 | Etotal =816.025    grad(E)=68.279     E(BOND)=286.459    E(ANGL)=374.482    |
 | E(IMPR)=78.424     E(VDW )=16.702     E(CDIH)=42.488     E(NOE )=17.471     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1599.665        E(kin)=785.043       temperature=979.062    |
 | Etotal =814.622    grad(E)=68.812     E(BOND)=282.151    E(ANGL)=379.734    |
 | E(IMPR)=86.945     E(VDW )=16.915     E(CDIH)=35.753     E(NOE )=13.124     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1613.220        E(kin)=796.198       temperature=992.974    |
 | Etotal =817.022    grad(E)=70.280     E(BOND)=288.316    E(ANGL)=356.944    |
 | E(IMPR)=102.558    E(VDW )=18.118     E(CDIH)=26.893     E(NOE )=24.193     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1611.586        E(kin)=787.156       temperature=981.697    |
 | Etotal =824.430    grad(E)=68.008     E(BOND)=276.157    E(ANGL)=401.084    |
 | E(IMPR)=73.602     E(VDW )=19.854     E(CDIH)=31.677     E(NOE )=22.055     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1610.105        E(kin)=782.839       temperature=976.313    |
 | Etotal =827.266    grad(E)=70.295     E(BOND)=304.242    E(ANGL)=370.997    |
 | E(IMPR)=74.044     E(VDW )=24.257     E(CDIH)=23.614     E(NOE )=30.113     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1614.026        E(kin)=816.574       temperature=1018.386   |
 | Etotal =797.452    grad(E)=65.752     E(BOND)=295.413    E(ANGL)=358.153    |
 | E(IMPR)=66.232     E(VDW )=26.236     E(CDIH)=26.578     E(NOE )=24.839     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1569.791        E(kin)=849.299       temperature=1059.198   |
 | Etotal =720.493    grad(E)=63.439     E(BOND)=250.635    E(ANGL)=320.897    |
 | E(IMPR)=71.821     E(VDW )=24.237     E(CDIH)=20.807     E(NOE )=32.096     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1586.118        E(kin)=787.351       temperature=981.941    |
 | Etotal =798.767    grad(E)=68.234     E(BOND)=267.501    E(ANGL)=390.460    |
 | E(IMPR)=65.421     E(VDW )=21.803     E(CDIH)=28.905     E(NOE )=24.676     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1592.415        E(kin)=788.706       temperature=983.630    |
 | Etotal =803.710    grad(E)=68.948     E(BOND)=289.728    E(ANGL)=357.725    |
 | E(IMPR)=78.269     E(VDW )=20.777     E(CDIH)=36.371     E(NOE )=20.840     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1589.823        E(kin)=826.742       temperature=1031.067   |
 | Etotal =763.081    grad(E)=65.079     E(BOND)=290.422    E(ANGL)=338.488    |
 | E(IMPR)=69.608     E(VDW )=21.821     E(CDIH)=25.580     E(NOE )=17.161     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1617.373        E(kin)=825.531       temperature=1029.556   |
 | Etotal =791.842    grad(E)=66.356     E(BOND)=286.391    E(ANGL)=350.310    |
 | E(IMPR)=90.820     E(VDW )=22.363     E(CDIH)=26.226     E(NOE )=15.732     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1617.797        E(kin)=811.353       temperature=1011.875   |
 | Etotal =806.443    grad(E)=66.703     E(BOND)=268.688    E(ANGL)=370.093    |
 | E(IMPR)=93.180     E(VDW )=23.851     E(CDIH)=23.559     E(NOE )=27.072     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1594.941        E(kin)=813.043       temperature=1013.982   |
 | Etotal =781.899    grad(E)=68.782     E(BOND)=298.851    E(ANGL)=332.828    |
 | E(IMPR)=75.328     E(VDW )=26.100     E(CDIH)=25.418     E(NOE )=23.374     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1616.356        E(kin)=833.274       temperature=1039.213   |
 | Etotal =783.082    grad(E)=63.876     E(BOND)=255.879    E(ANGL)=340.910    |
 | E(IMPR)=100.739    E(VDW )=27.818     E(CDIH)=35.503     E(NOE )=22.233     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1603.142        E(kin)=774.513       temperature=965.930    |
 | Etotal =828.629    grad(E)=67.945     E(BOND)=311.164    E(ANGL)=344.881    |
 | E(IMPR)=91.547     E(VDW )=29.137     E(CDIH)=34.505     E(NOE )=17.394     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1620.009        E(kin)=791.422       temperature=987.018    |
 | Etotal =828.587    grad(E)=71.291     E(BOND)=308.660    E(ANGL)=371.277    |
 | E(IMPR)=75.955     E(VDW )=31.471     E(CDIH)=20.127     E(NOE )=21.096     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1608.902        E(kin)=810.956       temperature=1011.379   |
 | Etotal =797.946    grad(E)=65.395     E(BOND)=272.118    E(ANGL)=371.967    |
 | E(IMPR)=76.681     E(VDW )=33.780     E(CDIH)=22.481     E(NOE )=20.920     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1650.878        E(kin)=822.034       temperature=1025.196   |
 | Etotal =828.843    grad(E)=68.500     E(BOND)=304.723    E(ANGL)=373.724    |
 | E(IMPR)=68.005     E(VDW )=34.642     E(CDIH)=35.772     E(NOE )=11.978     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1630.059        E(kin)=803.815       temperature=1002.474   |
 | Etotal =826.244    grad(E)=67.935     E(BOND)=269.471    E(ANGL)=388.125    |
 | E(IMPR)=93.604     E(VDW )=33.592     E(CDIH)=28.084     E(NOE )=13.369     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1604.792        E(kin)=828.719       temperature=1033.532   |
 | Etotal =776.073    grad(E)=67.919     E(BOND)=298.516    E(ANGL)=315.707    |
 | E(IMPR)=81.118     E(VDW )=30.482     E(CDIH)=23.332     E(NOE )=26.919     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1622.044        E(kin)=778.643       temperature=971.081    |
 | Etotal =843.401    grad(E)=69.679     E(BOND)=323.412    E(ANGL)=352.982    |
 | E(IMPR)=88.587     E(VDW )=29.537     E(CDIH)=32.343     E(NOE )=16.540     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1622.893        E(kin)=803.363       temperature=1001.909   |
 | Etotal =819.531    grad(E)=67.379     E(BOND)=287.955    E(ANGL)=354.516    |
 | E(IMPR)=105.545    E(VDW )=25.704     E(CDIH)=26.338     E(NOE )=19.473     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1605.754        E(kin)=800.728       temperature=998.624    |
 | Etotal =805.026    grad(E)=66.709     E(BOND)=284.782    E(ANGL)=359.692    |
 | E(IMPR)=81.975     E(VDW )=25.568     E(CDIH)=31.661     E(NOE )=21.348     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1587.879        E(kin)=786.344       temperature=980.684    |
 | Etotal =801.535    grad(E)=68.026     E(BOND)=281.852    E(ANGL)=374.718    |
 | E(IMPR)=68.479     E(VDW )=24.819     E(CDIH)=29.472     E(NOE )=22.195     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1614.989        E(kin)=807.915       temperature=1007.587   |
 | Etotal =807.074    grad(E)=66.792     E(BOND)=313.674    E(ANGL)=336.467    |
 | E(IMPR)=80.022     E(VDW )=25.069     E(CDIH)=35.363     E(NOE )=16.480     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1600.538        E(kin)=811.608       temperature=1012.193   |
 | Etotal =788.930    grad(E)=66.285     E(BOND)=278.426    E(ANGL)=364.263    |
 | E(IMPR)=72.459     E(VDW )=22.719     E(CDIH)=34.399     E(NOE )=16.663     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1586.529        E(kin)=836.521       temperature=1043.262   |
 | Etotal =750.008    grad(E)=65.551     E(BOND)=250.097    E(ANGL)=365.470    |
 | E(IMPR)=70.064     E(VDW )=19.455     E(CDIH)=29.397     E(NOE )=15.525     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1590.733        E(kin)=827.591       temperature=1032.126   |
 | Etotal =763.142    grad(E)=63.896     E(BOND)=273.393    E(ANGL)=344.101    |
 | E(IMPR)=83.173     E(VDW )=18.429     E(CDIH)=34.542     E(NOE )=9.505      |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1601.578        E(kin)=758.274       temperature=945.677    |
 | Etotal =843.305    grad(E)=69.001     E(BOND)=291.138    E(ANGL)=404.479    |
 | E(IMPR)=79.066     E(VDW )=16.870     E(CDIH)=39.772     E(NOE )=11.979     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1595.250        E(kin)=786.824       temperature=981.284    |
 | Etotal =808.426    grad(E)=68.398     E(BOND)=292.822    E(ANGL)=343.747    |
 | E(IMPR)=89.064     E(VDW )=14.847     E(CDIH)=44.062     E(NOE )=23.883     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1604.339        E(kin)=819.866       temperature=1022.491   |
 | Etotal =784.473    grad(E)=67.191     E(BOND)=277.552    E(ANGL)=363.595    |
 | E(IMPR)=73.883     E(VDW )=15.187     E(CDIH)=47.814     E(NOE )=6.442      |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1613.434        E(kin)=826.324       temperature=1030.546   |
 | Etotal =787.110    grad(E)=63.941     E(BOND)=251.548    E(ANGL)=366.472    |
 | E(IMPR)=90.973     E(VDW )=15.273     E(CDIH)=45.906     E(NOE )=16.938     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1612.194        E(kin)=814.955       temperature=1016.366   |
 | Etotal =797.240    grad(E)=67.092     E(BOND)=272.169    E(ANGL)=346.553    |
 | E(IMPR)=103.914    E(VDW )=14.480     E(CDIH)=41.299     E(NOE )=18.826     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1598.850        E(kin)=802.253       temperature=1000.526   |
 | Etotal =796.597    grad(E)=67.918     E(BOND)=263.847    E(ANGL)=382.119    |
 | E(IMPR)=75.818     E(VDW )=14.919     E(CDIH)=46.428     E(NOE )=13.466     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1598.470        E(kin)=760.137       temperature=948.000    |
 | Etotal =838.333    grad(E)=67.160     E(BOND)=264.506    E(ANGL)=415.500    |
 | E(IMPR)=83.744     E(VDW )=14.447     E(CDIH)=41.968     E(NOE )=18.168     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1628.403        E(kin)=809.791       temperature=1009.927   |
 | Etotal =818.612    grad(E)=67.118     E(BOND)=253.152    E(ANGL)=396.961    |
 | E(IMPR)=94.568     E(VDW )=14.761     E(CDIH)=41.728     E(NOE )=17.441     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1596.866        E(kin)=751.132       temperature=936.770    |
 | Etotal =845.734    grad(E)=66.274     E(BOND)=274.482    E(ANGL)=402.207    |
 | E(IMPR)=98.581     E(VDW )=15.202     E(CDIH)=38.021     E(NOE )=17.242     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1573.671        E(kin)=764.247       temperature=953.126    |
 | Etotal =809.425    grad(E)=68.573     E(BOND)=298.210    E(ANGL)=363.660    |
 | E(IMPR)=86.444     E(VDW )=15.322     E(CDIH)=31.540     E(NOE )=14.248     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1611.008        E(kin)=794.473       temperature=990.823    |
 | Etotal =816.535    grad(E)=67.164     E(BOND)=290.423    E(ANGL)=395.132    |
 | E(IMPR)=64.008     E(VDW )=15.187     E(CDIH)=35.210     E(NOE )=16.576     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1589.677        E(kin)=802.497       temperature=1000.830   |
 | Etotal =787.179    grad(E)=64.858     E(BOND)=263.740    E(ANGL)=362.794    |
 | E(IMPR)=82.177     E(VDW )=17.131     E(CDIH)=38.251     E(NOE )=23.086     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1589.867        E(kin)=812.826       temperature=1013.712   |
 | Etotal =777.041    grad(E)=65.479     E(BOND)=293.447    E(ANGL)=343.667    |
 | E(IMPR)=67.406     E(VDW )=16.071     E(CDIH)=33.365     E(NOE )=23.084     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1583.346        E(kin)=810.814       temperature=1011.202   |
 | Etotal =772.532    grad(E)=63.708     E(BOND)=272.959    E(ANGL)=361.390    |
 | E(IMPR)=83.094     E(VDW )=14.031     E(CDIH)=26.879     E(NOE )=14.179     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1588.554        E(kin)=811.844       temperature=1012.487   |
 | Etotal =776.710    grad(E)=63.852     E(BOND)=246.666    E(ANGL)=397.818    |
 | E(IMPR)=70.698     E(VDW )=12.019     E(CDIH)=29.883     E(NOE )=19.626     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1584.787        E(kin)=801.328       temperature=999.372    |
 | Etotal =783.459    grad(E)=64.178     E(BOND)=261.646    E(ANGL)=368.872    |
 | E(IMPR)=82.487     E(VDW )=11.596     E(CDIH)=29.810     E(NOE )=29.049     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1573.751        E(kin)=791.852       temperature=987.554    |
 | Etotal =781.899    grad(E)=63.272     E(BOND)=271.560    E(ANGL)=366.592    |
 | E(IMPR)=91.436     E(VDW )=12.551     E(CDIH)=23.963     E(NOE )=15.797     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1575.023        E(kin)=818.538       temperature=1020.835   |
 | Etotal =756.486    grad(E)=61.418     E(BOND)=224.035    E(ANGL)=393.103    |
 | E(IMPR)=79.221     E(VDW )=13.670     E(CDIH)=36.623     E(NOE )=9.833      |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1598.351        E(kin)=802.067       temperature=1000.294   |
 | Etotal =796.285    grad(E)=65.900     E(BOND)=269.622    E(ANGL)=396.895    |
 | E(IMPR)=64.770     E(VDW )=15.299     E(CDIH)=32.403     E(NOE )=17.296     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1580.012        E(kin)=800.584       temperature=998.444    |
 | Etotal =779.428    grad(E)=62.320     E(BOND)=263.290    E(ANGL)=358.216    |
 | E(IMPR)=94.689     E(VDW )=13.389     E(CDIH)=29.373     E(NOE )=20.471     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1589.439        E(kin)=838.261       temperature=1045.433   |
 | Etotal =751.178    grad(E)=64.108     E(BOND)=257.073    E(ANGL)=331.160    |
 | E(IMPR)=88.553     E(VDW )=15.174     E(CDIH)=34.703     E(NOE )=24.516     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1601.666        E(kin)=817.995       temperature=1020.158   |
 | Etotal =783.671    grad(E)=68.191     E(BOND)=275.630    E(ANGL)=360.387    |
 | E(IMPR)=85.682     E(VDW )=15.033     E(CDIH)=28.027     E(NOE )=18.912     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1592.191        E(kin)=803.088       temperature=1001.568   |
 | Etotal =789.103    grad(E)=64.777     E(BOND)=244.774    E(ANGL)=398.363    |
 | E(IMPR)=86.666     E(VDW )=14.855     E(CDIH)=27.448     E(NOE )=16.997     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1596.252        E(kin)=808.449       temperature=1008.253   |
 | Etotal =787.802    grad(E)=66.025     E(BOND)=278.494    E(ANGL)=343.702    |
 | E(IMPR)=90.226     E(VDW )=15.824     E(CDIH)=30.371     E(NOE )=29.184     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1582.879        E(kin)=785.560       temperature=979.707    |
 | Etotal =797.319    grad(E)=66.059     E(BOND)=287.539    E(ANGL)=348.956    |
 | E(IMPR)=81.220     E(VDW )=15.906     E(CDIH)=42.407     E(NOE )=21.292     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1604.404        E(kin)=795.676       temperature=992.323    |
 | Etotal =808.728    grad(E)=64.356     E(BOND)=255.683    E(ANGL)=397.498    |
 | E(IMPR)=81.238     E(VDW )=17.081     E(CDIH)=43.907     E(NOE )=13.321     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1599.895        E(kin)=838.651       temperature=1045.919   |
 | Etotal =761.245    grad(E)=63.984     E(BOND)=255.612    E(ANGL)=369.157    |
 | E(IMPR)=70.179     E(VDW )=16.919     E(CDIH)=32.932     E(NOE )=16.446     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1608.888        E(kin)=755.795       temperature=942.586    |
 | Etotal =853.093    grad(E)=67.606     E(BOND)=308.871    E(ANGL)=405.175    |
 | E(IMPR)=70.059     E(VDW )=18.880     E(CDIH)=33.433     E(NOE )=16.675     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1629.125        E(kin)=821.939       temperature=1025.077   |
 | Etotal =807.186    grad(E)=65.702     E(BOND)=296.057    E(ANGL)=363.280    |
 | E(IMPR)=71.763     E(VDW )=20.430     E(CDIH)=32.998     E(NOE )=22.658     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1627.416        E(kin)=859.159       temperature=1071.495   |
 | Etotal =768.258    grad(E)=62.431     E(BOND)=239.728    E(ANGL)=366.655    |
 | E(IMPR)=89.953     E(VDW )=22.388     E(CDIH)=37.712     E(NOE )=11.822     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1603.852        E(kin)=834.860       temperature=1041.191   |
 | Etotal =768.992    grad(E)=66.757     E(BOND)=274.534    E(ANGL)=344.460    |
 | E(IMPR)=78.481     E(VDW )=19.817     E(CDIH)=42.103     E(NOE )=9.597      |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1642.140        E(kin)=794.644       temperature=991.036    |
 | Etotal =847.496    grad(E)=65.456     E(BOND)=308.465    E(ANGL)=366.603    |
 | E(IMPR)=80.431     E(VDW )=19.913     E(CDIH)=44.836     E(NOE )=27.249     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1646.350        E(kin)=843.764       temperature=1052.296   |
 | Etotal =802.585    grad(E)=64.114     E(BOND)=258.769    E(ANGL)=368.074    |
 | E(IMPR)=93.644     E(VDW )=20.645     E(CDIH)=44.523     E(NOE )=16.930     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1656.755        E(kin)=813.641       temperature=1014.728   |
 | Etotal =843.114    grad(E)=67.898     E(BOND)=278.038    E(ANGL)=393.733    |
 | E(IMPR)=89.359     E(VDW )=21.669     E(CDIH)=41.331     E(NOE )=18.984     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1658.534        E(kin)=825.274       temperature=1029.236   |
 | Etotal =833.260    grad(E)=67.186     E(BOND)=280.734    E(ANGL)=389.844    |
 | E(IMPR)=78.763     E(VDW )=22.696     E(CDIH)=43.355     E(NOE )=17.868     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1661.627        E(kin)=769.938       temperature=960.224    |
 | Etotal =891.689    grad(E)=69.886     E(BOND)=306.334    E(ANGL)=411.091    |
 | E(IMPR)=84.791     E(VDW )=23.488     E(CDIH)=33.201     E(NOE )=32.784     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1642.819        E(kin)=834.073       temperature=1040.210   |
 | Etotal =808.747    grad(E)=65.564     E(BOND)=283.988    E(ANGL)=352.993    |
 | E(IMPR)=99.035     E(VDW )=21.112     E(CDIH)=34.489     E(NOE )=17.129     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1631.641        E(kin)=827.283       temperature=1031.741   |
 | Etotal =804.358    grad(E)=63.967     E(BOND)=268.059    E(ANGL)=376.641    |
 | E(IMPR)=94.742     E(VDW )=19.456     E(CDIH)=28.946     E(NOE )=16.515     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1635.184        E(kin)=807.285       temperature=1006.801   |
 | Etotal =827.899    grad(E)=65.531     E(BOND)=297.735    E(ANGL)=379.923    |
 | E(IMPR)=83.427     E(VDW )=19.529     E(CDIH)=28.673     E(NOE )=18.612     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1645.273        E(kin)=799.467       temperature=997.051    |
 | Etotal =845.807    grad(E)=66.783     E(BOND)=309.002    E(ANGL)=368.678    |
 | E(IMPR)=95.077     E(VDW )=18.135     E(CDIH)=31.383     E(NOE )=23.532     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1615.713        E(kin)=813.383       temperature=1014.406   |
 | Etotal =802.330    grad(E)=66.574     E(BOND)=276.958    E(ANGL)=369.505    |
 | E(IMPR)=78.705     E(VDW )=17.803     E(CDIH)=34.080     E(NOE )=25.279     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1646.749        E(kin)=813.454       temperature=1014.495   |
 | Etotal =833.295    grad(E)=64.936     E(BOND)=260.913    E(ANGL)=402.548    |
 | E(IMPR)=88.310     E(VDW )=18.865     E(CDIH)=36.791     E(NOE )=25.868     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1648.660        E(kin)=815.637       temperature=1017.218   |
 | Etotal =833.023    grad(E)=69.236     E(BOND)=294.908    E(ANGL)=394.077    |
 | E(IMPR)=66.720     E(VDW )=17.362     E(CDIH)=40.963     E(NOE )=18.992     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1644.161        E(kin)=773.840       temperature=965.091    |
 | Etotal =870.321    grad(E)=66.115     E(BOND)=241.667    E(ANGL)=456.067    |
 | E(IMPR)=92.861     E(VDW )=17.276     E(CDIH)=42.073     E(NOE )=20.377     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1635.551        E(kin)=776.831       temperature=968.820    |
 | Etotal =858.720    grad(E)=69.031     E(BOND)=256.651    E(ANGL)=444.387    |
 | E(IMPR)=82.068     E(VDW )=18.416     E(CDIH)=37.237     E(NOE )=19.961     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1619.690        E(kin)=853.042       temperature=1063.866   |
 | Etotal =766.648    grad(E)=63.110     E(BOND)=265.358    E(ANGL)=350.054    |
 | E(IMPR)=80.534     E(VDW )=17.232     E(CDIH)=33.287     E(NOE )=20.183     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1626.424        E(kin)=791.036       temperature=986.536    |
 | Etotal =835.389    grad(E)=65.820     E(BOND)=261.683    E(ANGL)=420.871    |
 | E(IMPR)=80.243     E(VDW )=18.661     E(CDIH)=34.435     E(NOE )=19.495     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1631.175        E(kin)=813.051       temperature=1013.992   |
 | Etotal =818.124    grad(E)=66.405     E(BOND)=253.836    E(ANGL)=395.637    |
 | E(IMPR)=88.244     E(VDW )=20.529     E(CDIH)=33.640     E(NOE )=26.238     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1597.772        E(kin)=809.381       temperature=1009.416   |
 | Etotal =788.391    grad(E)=65.181     E(BOND)=293.030    E(ANGL)=355.428    |
 | E(IMPR)=68.998     E(VDW )=19.657     E(CDIH)=32.572     E(NOE )=18.707     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1619.984        E(kin)=777.630       temperature=969.817    |
 | Etotal =842.355    grad(E)=66.561     E(BOND)=311.489    E(ANGL)=354.844    |
 | E(IMPR)=91.263     E(VDW )=18.681     E(CDIH)=35.812     E(NOE )=30.266     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1622.817        E(kin)=800.971       temperature=998.927    |
 | Etotal =821.846    grad(E)=66.831     E(BOND)=257.444    E(ANGL)=413.638    |
 | E(IMPR)=80.426     E(VDW )=17.645     E(CDIH)=36.247     E(NOE )=16.446     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1621.930        E(kin)=742.038       temperature=925.428    |
 | Etotal =879.892    grad(E)=67.800     E(BOND)=299.532    E(ANGL)=396.461    |
 | E(IMPR)=78.918     E(VDW )=18.147     E(CDIH)=56.754     E(NOE )=30.080     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1666.095        E(kin)=738.654       temperature=921.208    |
 | Etotal =927.441    grad(E)=69.710     E(BOND)=303.766    E(ANGL)=440.395    |
 | E(IMPR)=87.279     E(VDW )=20.808     E(CDIH)=55.453     E(NOE )=19.742     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1659.517        E(kin)=812.722       temperature=1013.582   |
 | Etotal =846.794    grad(E)=66.641     E(BOND)=293.048    E(ANGL)=388.903    |
 | E(IMPR)=78.970     E(VDW )=21.883     E(CDIH)=50.184     E(NOE )=13.806     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1626.900        E(kin)=812.626       temperature=1013.462   |
 | Etotal =814.274    grad(E)=66.170     E(BOND)=289.944    E(ANGL)=364.015    |
 | E(IMPR)=85.188     E(VDW )=19.091     E(CDIH)=45.595     E(NOE )=10.440     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1619.020        E(kin)=824.358       temperature=1028.094   |
 | Etotal =794.661    grad(E)=62.373     E(BOND)=268.238    E(ANGL)=369.550    |
 | E(IMPR)=79.533     E(VDW )=16.991     E(CDIH)=37.938     E(NOE )=22.411     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1626.288        E(kin)=847.483       temperature=1056.934   |
 | Etotal =778.805    grad(E)=60.313     E(BOND)=212.463    E(ANGL)=409.010    |
 | E(IMPR)=90.471     E(VDW )=14.796     E(CDIH)=35.021     E(NOE )=17.043     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1607.931        E(kin)=775.984       temperature=967.765    |
 | Etotal =831.947    grad(E)=66.578     E(BOND)=295.433    E(ANGL)=395.792    |
 | E(IMPR)=78.026     E(VDW )=14.133     E(CDIH)=31.219     E(NOE )=17.344     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1617.072        E(kin)=837.362       temperature=1044.312   |
 | Etotal =779.710    grad(E)=63.022     E(BOND)=262.604    E(ANGL)=376.661    |
 | E(IMPR)=89.067     E(VDW )=14.418     E(CDIH)=23.778     E(NOE )=13.181     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1587.477        E(kin)=824.202       temperature=1027.899   |
 | Etotal =763.275    grad(E)=62.787     E(BOND)=276.314    E(ANGL)=330.143    |
 | E(IMPR)=85.259     E(VDW )=16.346     E(CDIH)=30.078     E(NOE )=25.135     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1622.457        E(kin)=804.985       temperature=1003.933   |
 | Etotal =817.472    grad(E)=68.739     E(BOND)=271.190    E(ANGL)=416.002    |
 | E(IMPR)=67.256     E(VDW )=17.920     E(CDIH)=32.294     E(NOE )=12.810     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1610.469        E(kin)=803.201       temperature=1001.708   |
 | Etotal =807.268    grad(E)=65.638     E(BOND)=240.670    E(ANGL)=414.377    |
 | E(IMPR)=84.357     E(VDW )=18.574     E(CDIH)=40.647     E(NOE )=8.642      |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1602.414        E(kin)=808.583       temperature=1008.420   |
 | Etotal =793.831    grad(E)=63.549     E(BOND)=262.616    E(ANGL)=382.370    |
 | E(IMPR)=85.674     E(VDW )=17.352     E(CDIH)=31.492     E(NOE )=14.328     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1579.672        E(kin)=799.096       temperature=996.588    |
 | Etotal =780.576    grad(E)=65.668     E(BOND)=282.467    E(ANGL)=358.818    |
 | E(IMPR)=71.357     E(VDW )=17.935     E(CDIH)=37.684     E(NOE )=12.315     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1606.348        E(kin)=787.711       temperature=982.390    |
 | Etotal =818.637    grad(E)=67.218     E(BOND)=285.256    E(ANGL)=365.606    |
 | E(IMPR)=96.745     E(VDW )=18.109     E(CDIH)=31.282     E(NOE )=21.640     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1598.836        E(kin)=780.809       temperature=973.782    |
 | Etotal =818.026    grad(E)=69.526     E(BOND)=270.599    E(ANGL)=376.856    |
 | E(IMPR)=97.218     E(VDW )=17.596     E(CDIH)=29.700     E(NOE )=26.057     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2863.658        E(kin)=812.434       temperature=1013.223   |
 | Etotal =2051.224   grad(E)=160.720    E(BOND)=257.483    E(ANGL)=911.281    |
 | E(IMPR)=804.778    E(VDW )=16.859     E(CDIH)=35.346     E(NOE )=25.476     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1817.891        E(kin)=858.209       temperature=1070.311   |
 | Etotal =959.682    grad(E)=103.886    E(BOND)=293.543    E(ANGL)=445.858    |
 | E(IMPR)=145.582    E(VDW )=16.264     E(CDIH)=37.354     E(NOE )=21.082     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1745.732        E(kin)=835.583       temperature=1042.092   |
 | Etotal =910.149    grad(E)=101.773    E(BOND)=248.492    E(ANGL)=420.085    |
 | E(IMPR)=174.358    E(VDW )=16.352     E(CDIH)=34.547     E(NOE )=16.315     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1741.594        E(kin)=826.334       temperature=1030.558   |
 | Etotal =915.261    grad(E)=104.590    E(BOND)=256.552    E(ANGL)=418.388    |
 | E(IMPR)=155.813    E(VDW )=16.366     E(CDIH)=38.787     E(NOE )=29.354     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1737.383        E(kin)=800.550       temperature=998.402    |
 | Etotal =936.833    grad(E)=102.775    E(BOND)=274.649    E(ANGL)=396.450    |
 | E(IMPR)=183.262    E(VDW )=16.031     E(CDIH)=44.533     E(NOE )=21.907     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1741.238        E(kin)=783.586       temperature=977.245    |
 | Etotal =957.652    grad(E)=110.049    E(BOND)=288.028    E(ANGL)=402.473    |
 | E(IMPR)=194.879    E(VDW )=15.637     E(CDIH)=42.934     E(NOE )=13.702     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1752.445        E(kin)=791.912       temperature=987.629    |
 | Etotal =960.533    grad(E)=112.944    E(BOND)=321.031    E(ANGL)=391.790    |
 | E(IMPR)=176.182    E(VDW )=15.863     E(CDIH)=40.798     E(NOE )=14.869     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1754.307        E(kin)=819.017       temperature=1021.433   |
 | Etotal =935.290    grad(E)=107.925    E(BOND)=254.571    E(ANGL)=441.566    |
 | E(IMPR)=158.090    E(VDW )=16.583     E(CDIH)=42.360     E(NOE )=22.120     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1769.161        E(kin)=773.951       temperature=965.229    |
 | Etotal =995.210    grad(E)=106.866    E(BOND)=308.238    E(ANGL)=435.553    |
 | E(IMPR)=152.939    E(VDW )=15.947     E(CDIH)=61.113     E(NOE )=21.421     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1784.028        E(kin)=810.219       temperature=1010.460   |
 | Etotal =973.809    grad(E)=109.826    E(BOND)=280.397    E(ANGL)=437.899    |
 | E(IMPR)=162.108    E(VDW )=14.948     E(CDIH)=59.863     E(NOE )=18.594     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1711.000        E(kin)=864.698       temperature=1078.403   |
 | Etotal =846.302    grad(E)=101.904    E(BOND)=238.810    E(ANGL)=396.403    |
 | E(IMPR)=131.426    E(VDW )=13.133     E(CDIH)=44.604     E(NOE )=21.927     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1739.878        E(kin)=769.872       temperature=960.142    |
 | Etotal =970.006    grad(E)=108.515    E(BOND)=279.110    E(ANGL)=447.875    |
 | E(IMPR)=168.210    E(VDW )=12.575     E(CDIH)=38.958     E(NOE )=23.278     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1719.483        E(kin)=783.127       temperature=976.672    |
 | Etotal =936.356    grad(E)=103.758    E(BOND)=297.139    E(ANGL)=431.693    |
 | E(IMPR)=142.766    E(VDW )=12.764     E(CDIH)=38.571     E(NOE )=13.423     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1731.942        E(kin)=865.398       temperature=1079.276   |
 | Etotal =866.544    grad(E)=99.558     E(BOND)=310.977    E(ANGL)=376.365    |
 | E(IMPR)=112.045    E(VDW )=13.058     E(CDIH)=42.103     E(NOE )=11.997     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1724.032        E(kin)=785.498       temperature=979.630    |
 | Etotal =938.534    grad(E)=106.201    E(BOND)=347.095    E(ANGL)=370.115    |
 | E(IMPR)=150.325    E(VDW )=13.709     E(CDIH)=39.339     E(NOE )=17.951     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1704.830        E(kin)=803.974       temperature=1002.672   |
 | Etotal =900.856    grad(E)=100.822    E(BOND)=296.436    E(ANGL)=397.433    |
 | E(IMPR)=140.415    E(VDW )=14.377     E(CDIH)=35.454     E(NOE )=16.740     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1712.727        E(kin)=858.881       temperature=1071.149   |
 | Etotal =853.846    grad(E)=98.077     E(BOND)=278.400    E(ANGL)=374.085    |
 | E(IMPR)=146.935    E(VDW )=13.661     E(CDIH)=29.794     E(NOE )=10.972     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1715.313        E(kin)=798.377       temperature=995.692    |
 | Etotal =916.936    grad(E)=102.722    E(BOND)=288.840    E(ANGL)=446.988    |
 | E(IMPR)=117.139    E(VDW )=13.633     E(CDIH)=27.000     E(NOE )=23.336     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1746.230        E(kin)=795.958       temperature=992.674    |
 | Etotal =950.272    grad(E)=100.485    E(BOND)=292.237    E(ANGL)=454.137    |
 | E(IMPR)=124.272    E(VDW )=13.868     E(CDIH)=34.872     E(NOE )=30.886     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1736.269        E(kin)=840.139       temperature=1047.775   |
 | Etotal =896.130    grad(E)=101.724    E(BOND)=282.706    E(ANGL)=423.825    |
 | E(IMPR)=121.069    E(VDW )=13.987     E(CDIH)=34.805     E(NOE )=19.738     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1730.390        E(kin)=828.583       temperature=1033.363   |
 | Etotal =901.808    grad(E)=100.563    E(BOND)=318.382    E(ANGL)=380.289    |
 | E(IMPR)=135.620    E(VDW )=13.312     E(CDIH)=40.852     E(NOE )=13.351     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1738.321        E(kin)=780.072       temperature=972.862    |
 | Etotal =958.249    grad(E)=99.841     E(BOND)=347.047    E(ANGL)=425.823    |
 | E(IMPR)=104.900    E(VDW )=13.800     E(CDIH)=46.477     E(NOE )=20.202     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1723.504        E(kin)=803.555       temperature=1002.149   |
 | Etotal =919.949    grad(E)=102.842    E(BOND)=321.429    E(ANGL)=445.590    |
 | E(IMPR)=89.758     E(VDW )=13.793     E(CDIH)=32.558     E(NOE )=16.822     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1725.287        E(kin)=845.191       temperature=1054.076   |
 | Etotal =880.095    grad(E)=100.873    E(BOND)=251.437    E(ANGL)=430.840    |
 | E(IMPR)=120.558    E(VDW )=14.222     E(CDIH)=26.723     E(NOE )=36.315     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1721.119        E(kin)=804.790       temperature=1003.690   |
 | Etotal =916.329    grad(E)=101.483    E(BOND)=317.981    E(ANGL)=406.701    |
 | E(IMPR)=130.353    E(VDW )=14.979     E(CDIH)=27.978     E(NOE )=18.338     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1702.987        E(kin)=799.316       temperature=996.862    |
 | Etotal =903.671    grad(E)=98.004     E(BOND)=301.772    E(ANGL)=432.080    |
 | E(IMPR)=108.609    E(VDW )=15.295     E(CDIH)=31.365     E(NOE )=14.550     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1728.482        E(kin)=737.013       temperature=919.162    |
 | Etotal =991.469    grad(E)=104.316    E(BOND)=332.928    E(ANGL)=475.113    |
 | E(IMPR)=108.848    E(VDW )=16.542     E(CDIH)=33.479     E(NOE )=24.559     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1725.322        E(kin)=753.780       temperature=940.073    |
 | Etotal =971.542    grad(E)=103.860    E(BOND)=333.031    E(ANGL)=470.908    |
 | E(IMPR)=93.281     E(VDW )=16.773     E(CDIH)=34.411     E(NOE )=23.137     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1720.566        E(kin)=800.740       temperature=998.639    |
 | Etotal =919.826    grad(E)=100.800    E(BOND)=268.285    E(ANGL)=449.671    |
 | E(IMPR)=128.962    E(VDW )=16.905     E(CDIH)=30.306     E(NOE )=25.697     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1710.344        E(kin)=803.140       temperature=1001.631   |
 | Etotal =907.204    grad(E)=98.401     E(BOND)=298.587    E(ANGL)=398.180    |
 | E(IMPR)=136.082    E(VDW )=18.179     E(CDIH)=36.833     E(NOE )=19.343     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1714.676        E(kin)=800.384       temperature=998.194    |
 | Etotal =914.292    grad(E)=95.150     E(BOND)=319.125    E(ANGL)=427.824    |
 | E(IMPR)=87.021     E(VDW )=19.085     E(CDIH)=38.544     E(NOE )=22.693     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1727.795        E(kin)=790.336       temperature=985.663    |
 | Etotal =937.459    grad(E)=97.987     E(BOND)=338.342    E(ANGL)=416.114    |
 | E(IMPR)=106.346    E(VDW )=18.409     E(CDIH)=45.804     E(NOE )=12.444     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1718.255        E(kin)=819.782       temperature=1022.387   |
 | Etotal =898.473    grad(E)=97.175     E(BOND)=312.021    E(ANGL)=382.030    |
 | E(IMPR)=121.272    E(VDW )=17.726     E(CDIH)=49.097     E(NOE )=16.327     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1716.888        E(kin)=831.574       temperature=1037.093   |
 | Etotal =885.314    grad(E)=97.731     E(BOND)=306.861    E(ANGL)=381.569    |
 | E(IMPR)=124.061    E(VDW )=17.720     E(CDIH)=36.381     E(NOE )=18.721     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1688.653        E(kin)=810.790       temperature=1011.172   |
 | Etotal =877.863    grad(E)=96.642     E(BOND)=320.918    E(ANGL)=395.079    |
 | E(IMPR)=100.625    E(VDW )=17.852     E(CDIH)=24.895     E(NOE )=18.494     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1710.315        E(kin)=804.962       temperature=1003.904   |
 | Etotal =905.353    grad(E)=101.454    E(BOND)=343.298    E(ANGL)=402.220    |
 | E(IMPR)=95.598     E(VDW )=18.520     E(CDIH)=30.059     E(NOE )=15.658     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1707.425        E(kin)=759.934       temperature=947.748    |
 | Etotal =947.490    grad(E)=100.773    E(BOND)=289.003    E(ANGL)=479.607    |
 | E(IMPR)=113.562    E(VDW )=17.982     E(CDIH)=29.529     E(NOE )=17.808     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1719.023        E(kin)=812.239       temperature=1012.980   |
 | Etotal =906.784    grad(E)=98.660     E(BOND)=314.321    E(ANGL)=415.742    |
 | E(IMPR)=100.252    E(VDW )=16.770     E(CDIH)=38.562     E(NOE )=21.136     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1741.236        E(kin)=800.257       temperature=998.036    |
 | Etotal =940.979    grad(E)=102.750    E(BOND)=294.972    E(ANGL)=469.742    |
 | E(IMPR)=100.817    E(VDW )=18.061     E(CDIH)=35.946     E(NOE )=21.442     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1693.199        E(kin)=813.664       temperature=1014.757   |
 | Etotal =879.535    grad(E)=92.815     E(BOND)=266.146    E(ANGL)=424.093    |
 | E(IMPR)=107.978    E(VDW )=17.809     E(CDIH)=36.848     E(NOE )=26.662     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1713.774        E(kin)=784.037       temperature=977.807    |
 | Etotal =929.737    grad(E)=101.754    E(BOND)=305.642    E(ANGL)=453.478    |
 | E(IMPR)=104.693    E(VDW )=16.321     E(CDIH)=32.553     E(NOE )=17.050     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1702.040        E(kin)=785.499       temperature=979.631    |
 | Etotal =916.542    grad(E)=97.440     E(BOND)=356.269    E(ANGL)=400.369    |
 | E(IMPR)=102.118    E(VDW )=15.039     E(CDIH)=31.588     E(NOE )=11.160     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1704.718        E(kin)=809.804       temperature=1009.943   |
 | Etotal =894.914    grad(E)=99.912     E(BOND)=323.711    E(ANGL)=408.306    |
 | E(IMPR)=91.238     E(VDW )=17.660     E(CDIH)=33.040     E(NOE )=20.959     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1717.921        E(kin)=773.365       temperature=964.498    |
 | Etotal =944.556    grad(E)=100.052    E(BOND)=357.300    E(ANGL)=403.972    |
 | E(IMPR)=121.247    E(VDW )=18.142     E(CDIH)=30.525     E(NOE )=13.371     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1702.752        E(kin)=818.730       temperature=1021.074   |
 | Etotal =884.023    grad(E)=99.901     E(BOND)=313.236    E(ANGL)=380.318    |
 | E(IMPR)=115.700    E(VDW )=17.097     E(CDIH)=42.948     E(NOE )=14.722     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1707.802        E(kin)=803.430       temperature=1001.994   |
 | Etotal =904.372    grad(E)=98.247     E(BOND)=295.262    E(ANGL)=415.001    |
 | E(IMPR)=117.379    E(VDW )=18.809     E(CDIH)=40.716     E(NOE )=17.205     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1726.007        E(kin)=768.948       temperature=958.989    |
 | Etotal =957.059    grad(E)=105.306    E(BOND)=295.812    E(ANGL)=448.785    |
 | E(IMPR)=127.984    E(VDW )=19.479     E(CDIH)=45.116     E(NOE )=19.884     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1714.251        E(kin)=817.973       temperature=1020.130   |
 | Etotal =896.278    grad(E)=101.468    E(BOND)=296.462    E(ANGL)=403.093    |
 | E(IMPR)=120.485    E(VDW )=18.962     E(CDIH)=40.713     E(NOE )=16.563     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1712.375        E(kin)=827.446       temperature=1031.944   |
 | Etotal =884.930    grad(E)=97.774     E(BOND)=257.112    E(ANGL)=434.533    |
 | E(IMPR)=104.617    E(VDW )=17.406     E(CDIH)=38.768     E(NOE )=32.493     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1727.480        E(kin)=829.812       temperature=1034.895   |
 | Etotal =897.669    grad(E)=104.321    E(BOND)=313.429    E(ANGL)=398.294    |
 | E(IMPR)=110.081    E(VDW )=17.960     E(CDIH)=32.716     E(NOE )=25.188     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1721.050        E(kin)=763.020       temperature=951.596    |
 | Etotal =958.030    grad(E)=102.701    E(BOND)=296.564    E(ANGL)=474.961    |
 | E(IMPR)=116.962    E(VDW )=17.384     E(CDIH)=31.299     E(NOE )=20.860     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1708.256        E(kin)=795.062       temperature=991.557    |
 | Etotal =913.195    grad(E)=104.119    E(BOND)=320.745    E(ANGL)=399.286    |
 | E(IMPR)=128.679    E(VDW )=15.942     E(CDIH)=31.989     E(NOE )=16.552     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1723.537        E(kin)=749.899       temperature=935.233    |
 | Etotal =973.638    grad(E)=110.517    E(BOND)=296.094    E(ANGL)=467.793    |
 | E(IMPR)=134.727    E(VDW )=16.239     E(CDIH)=38.266     E(NOE )=20.520     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1719.389        E(kin)=786.395       temperature=980.749    |
 | Etotal =932.994    grad(E)=101.268    E(BOND)=304.374    E(ANGL)=430.620    |
 | E(IMPR)=124.993    E(VDW )=18.139     E(CDIH)=37.738     E(NOE )=17.129     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1719.007        E(kin)=805.475       temperature=1004.544   |
 | Etotal =913.531    grad(E)=101.742    E(BOND)=337.839    E(ANGL)=403.000    |
 | E(IMPR)=108.399    E(VDW )=17.768     E(CDIH)=33.671     E(NOE )=12.854     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1727.396        E(kin)=782.710       temperature=976.153    |
 | Etotal =944.686    grad(E)=105.196    E(BOND)=324.057    E(ANGL)=420.983    |
 | E(IMPR)=130.881    E(VDW )=16.094     E(CDIH)=31.940     E(NOE )=20.732     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1706.720        E(kin)=825.975       temperature=1030.110   |
 | Etotal =880.745    grad(E)=101.822    E(BOND)=294.200    E(ANGL)=413.877    |
 | E(IMPR)=110.396    E(VDW )=15.837     E(CDIH)=24.462     E(NOE )=21.973     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1702.033        E(kin)=825.596       temperature=1029.638   |
 | Etotal =876.437    grad(E)=100.027    E(BOND)=312.791    E(ANGL)=391.525    |
 | E(IMPR)=106.685    E(VDW )=14.589     E(CDIH)=32.630     E(NOE )=18.217     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1695.630        E(kin)=803.042       temperature=1001.510   |
 | Etotal =892.587    grad(E)=100.743    E(BOND)=296.840    E(ANGL)=432.955    |
 | E(IMPR)=101.831    E(VDW )=13.736     E(CDIH)=31.513     E(NOE )=15.712     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1695.617        E(kin)=800.534       temperature=998.382    |
 | Etotal =895.083    grad(E)=100.685    E(BOND)=339.149    E(ANGL)=365.642    |
 | E(IMPR)=130.168    E(VDW )=14.164     E(CDIH)=28.031     E(NOE )=17.929     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1709.185        E(kin)=777.797       temperature=970.026    |
 | Etotal =931.387    grad(E)=102.271    E(BOND)=331.019    E(ANGL)=424.512    |
 | E(IMPR)=108.126    E(VDW )=14.839     E(CDIH)=32.300     E(NOE )=20.590     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1700.673        E(kin)=834.855       temperature=1041.186   |
 | Etotal =865.817    grad(E)=98.814     E(BOND)=290.361    E(ANGL)=391.926    |
 | E(IMPR)=119.954    E(VDW )=13.825     E(CDIH)=25.659     E(NOE )=24.093     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1721.778        E(kin)=806.741       temperature=1006.123   |
 | Etotal =915.036    grad(E)=104.662    E(BOND)=299.484    E(ANGL)=413.056    |
 | E(IMPR)=141.463    E(VDW )=14.937     E(CDIH)=29.699     E(NOE )=16.397     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1724.296        E(kin)=800.871       temperature=998.802    |
 | Etotal =923.424    grad(E)=101.272    E(BOND)=301.937    E(ANGL)=431.325    |
 | E(IMPR)=125.122    E(VDW )=15.247     E(CDIH)=34.302     E(NOE )=15.492     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1735.146        E(kin)=797.012       temperature=993.989    |
 | Etotal =938.135    grad(E)=104.211    E(BOND)=320.559    E(ANGL)=442.165    |
 | E(IMPR)=109.309    E(VDW )=16.201     E(CDIH)=34.288     E(NOE )=15.613     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1721.548        E(kin)=776.165       temperature=967.990    |
 | Etotal =945.383    grad(E)=104.540    E(BOND)=307.165    E(ANGL)=436.547    |
 | E(IMPR)=131.883    E(VDW )=17.834     E(CDIH)=32.505     E(NOE )=19.449     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1702.107        E(kin)=807.970       temperature=1007.656   |
 | Etotal =894.137    grad(E)=100.254    E(BOND)=305.241    E(ANGL)=411.621    |
 | E(IMPR)=110.540    E(VDW )=18.542     E(CDIH)=33.082     E(NOE )=15.111     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1727.242        E(kin)=781.587       temperature=974.752    |
 | Etotal =945.655    grad(E)=104.915    E(BOND)=310.275    E(ANGL)=422.237    |
 | E(IMPR)=148.001    E(VDW )=18.413     E(CDIH)=29.997     E(NOE )=16.732     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1729.272        E(kin)=786.083       temperature=980.359    |
 | Etotal =943.189    grad(E)=104.494    E(BOND)=302.526    E(ANGL)=415.172    |
 | E(IMPR)=159.961    E(VDW )=17.471     E(CDIH)=29.697     E(NOE )=18.362     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1723.608        E(kin)=786.359       temperature=980.704    |
 | Etotal =937.248    grad(E)=100.738    E(BOND)=281.707    E(ANGL)=443.568    |
 | E(IMPR)=124.566    E(VDW )=16.079     E(CDIH)=40.652     E(NOE )=30.678     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1719.997        E(kin)=858.479       temperature=1070.647   |
 | Etotal =861.519    grad(E)=94.467     E(BOND)=293.809    E(ANGL)=368.871    |
 | E(IMPR)=123.433    E(VDW )=15.621     E(CDIH)=38.848     E(NOE )=20.936     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1727.850        E(kin)=814.167       temperature=1015.384   |
 | Etotal =913.684    grad(E)=101.949    E(BOND)=306.848    E(ANGL)=412.013    |
 | E(IMPR)=122.350    E(VDW )=15.035     E(CDIH)=37.446     E(NOE )=19.991     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1718.527        E(kin)=801.649       temperature=999.772    |
 | Etotal =916.878    grad(E)=99.973     E(BOND)=325.052    E(ANGL)=420.731    |
 | E(IMPR)=104.213    E(VDW )=16.111     E(CDIH)=38.114     E(NOE )=12.657     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1726.854        E(kin)=793.988       temperature=990.219    |
 | Etotal =932.865    grad(E)=102.212    E(BOND)=307.972    E(ANGL)=411.249    |
 | E(IMPR)=132.224    E(VDW )=16.788     E(CDIH)=47.717     E(NOE )=16.915     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1710.492        E(kin)=792.086       temperature=987.846    |
 | Etotal =918.406    grad(E)=100.515    E(BOND)=288.971    E(ANGL)=420.358    |
 | E(IMPR)=132.783    E(VDW )=16.491     E(CDIH)=41.990     E(NOE )=17.814     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1748.770        E(kin)=808.073       temperature=1007.784   |
 | Etotal =940.697    grad(E)=104.737    E(BOND)=296.859    E(ANGL)=465.157    |
 | E(IMPR)=107.467    E(VDW )=16.296     E(CDIH)=44.136     E(NOE )=10.782     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1727.877        E(kin)=773.825       temperature=965.072    |
 | Etotal =954.052    grad(E)=100.820    E(BOND)=332.182    E(ANGL)=434.767    |
 | E(IMPR)=113.972    E(VDW )=17.899     E(CDIH)=43.229     E(NOE )=12.003     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1759.044        E(kin)=790.329       temperature=985.655    |
 | Etotal =968.714    grad(E)=102.152    E(BOND)=326.137    E(ANGL)=428.848    |
 | E(IMPR)=131.380    E(VDW )=18.997     E(CDIH)=39.941     E(NOE )=23.412     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1763.149        E(kin)=806.885       temperature=1006.302   |
 | Etotal =956.264    grad(E)=107.782    E(BOND)=295.057    E(ANGL)=449.942    |
 | E(IMPR)=134.118    E(VDW )=19.540     E(CDIH)=37.415     E(NOE )=20.192     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1740.414        E(kin)=829.099       temperature=1034.007   |
 | Etotal =911.315    grad(E)=100.238    E(BOND)=316.712    E(ANGL)=414.849    |
 | E(IMPR)=108.362    E(VDW )=20.254     E(CDIH)=34.706     E(NOE )=16.431     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1739.718        E(kin)=791.565       temperature=987.196    |
 | Etotal =948.153    grad(E)=102.817    E(BOND)=338.288    E(ANGL)=422.668    |
 | E(IMPR)=103.507    E(VDW )=20.141     E(CDIH)=35.689     E(NOE )=27.861     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1741.232        E(kin)=833.547       temperature=1039.554   |
 | Etotal =907.686    grad(E)=102.924    E(BOND)=279.507    E(ANGL)=436.415    |
 | E(IMPR)=115.853    E(VDW )=19.556     E(CDIH)=37.112     E(NOE )=19.244     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1762.655        E(kin)=777.287       temperature=969.390    |
 | Etotal =985.367    grad(E)=107.302    E(BOND)=335.788    E(ANGL)=427.506    |
 | E(IMPR)=142.256    E(VDW )=18.455     E(CDIH)=39.744     E(NOE )=21.619     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1761.751        E(kin)=765.942       temperature=955.241    |
 | Etotal =995.809    grad(E)=112.475    E(BOND)=296.475    E(ANGL)=484.556    |
 | E(IMPR)=129.224    E(VDW )=18.450     E(CDIH)=41.411     E(NOE )=25.692     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1710.580        E(kin)=818.798       temperature=1021.159   |
 | Etotal =891.783    grad(E)=102.052    E(BOND)=303.951    E(ANGL)=398.202    |
 | E(IMPR)=109.183    E(VDW )=17.658     E(CDIH)=36.258     E(NOE )=26.530     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1745.254        E(kin)=812.649       temperature=1013.491   |
 | Etotal =932.605    grad(E)=108.953    E(BOND)=321.684    E(ANGL)=414.170    |
 | E(IMPR)=127.316    E(VDW )=15.827     E(CDIH)=38.611     E(NOE )=14.997     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1761.320        E(kin)=759.860       temperature=947.656    |
 | Etotal =1001.460   grad(E)=112.167    E(BOND)=309.660    E(ANGL)=501.708    |
 | E(IMPR)=118.650    E(VDW )=14.980     E(CDIH)=37.447     E(NOE )=19.016     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1707.494        E(kin)=803.182       temperature=1001.684   |
 | Etotal =904.312    grad(E)=102.367    E(BOND)=303.594    E(ANGL)=401.517    |
 | E(IMPR)=128.473    E(VDW )=14.925     E(CDIH)=35.199     E(NOE )=20.605     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1702.967        E(kin)=838.481       temperature=1045.707   |
 | Etotal =864.486    grad(E)=99.509     E(BOND)=276.638    E(ANGL)=426.615    |
 | E(IMPR)=98.206     E(VDW )=15.877     E(CDIH)=30.977     E(NOE )=16.173     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1729.090        E(kin)=768.427       temperature=958.339    |
 | Etotal =960.664    grad(E)=107.497    E(BOND)=335.876    E(ANGL)=421.433    |
 | E(IMPR)=137.350    E(VDW )=15.884     E(CDIH)=29.438     E(NOE )=20.682     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1718.744        E(kin)=812.740       temperature=1013.605   |
 | Etotal =906.004    grad(E)=100.772    E(BOND)=275.591    E(ANGL)=439.411    |
 | E(IMPR)=114.835    E(VDW )=15.697     E(CDIH)=30.704     E(NOE )=29.765     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1725.218        E(kin)=789.483       temperature=984.600    |
 | Etotal =935.735    grad(E)=106.217    E(BOND)=347.710    E(ANGL)=379.270    |
 | E(IMPR)=138.083    E(VDW )=16.465     E(CDIH)=30.389     E(NOE )=23.817     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1725.776        E(kin)=775.129       temperature=966.698    |
 | Etotal =950.647    grad(E)=106.562    E(BOND)=333.366    E(ANGL)=413.282    |
 | E(IMPR)=139.687    E(VDW )=15.738     E(CDIH)=31.468     E(NOE )=17.106     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1712.097        E(kin)=794.574       temperature=990.949    |
 | Etotal =917.523    grad(E)=99.587     E(BOND)=289.120    E(ANGL)=454.710    |
 | E(IMPR)=114.601    E(VDW )=15.863     E(CDIH)=26.968     E(NOE )=16.260     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1725.962        E(kin)=774.745       temperature=966.219    |
 | Etotal =951.217    grad(E)=103.570    E(BOND)=309.755    E(ANGL)=447.046    |
 | E(IMPR)=127.275    E(VDW )=16.933     E(CDIH)=31.549     E(NOE )=18.659     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1717.491        E(kin)=763.293       temperature=951.937    |
 | Etotal =954.198    grad(E)=103.459    E(BOND)=305.059    E(ANGL)=477.991    |
 | E(IMPR)=107.549    E(VDW )=17.140     E(CDIH)=27.675     E(NOE )=18.784     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1700.640        E(kin)=812.926       temperature=1013.836   |
 | Etotal =887.714    grad(E)=100.365    E(BOND)=323.165    E(ANGL)=397.733    |
 | E(IMPR)=95.289     E(VDW )=16.773     E(CDIH)=28.023     E(NOE )=26.730     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1718.778        E(kin)=813.954       temperature=1015.119   |
 | Etotal =904.823    grad(E)=100.517    E(BOND)=323.611    E(ANGL)=393.596    |
 | E(IMPR)=110.395    E(VDW )=16.051     E(CDIH)=29.947     E(NOE )=31.224     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1712.737        E(kin)=752.283       temperature=938.206    |
 | Etotal =960.454    grad(E)=100.204    E(BOND)=338.600    E(ANGL)=436.814    |
 | E(IMPR)=121.965    E(VDW )=15.972     E(CDIH)=28.851     E(NOE )=18.251     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1723.608        E(kin)=764.135       temperature=952.988    |
 | Etotal =959.472    grad(E)=106.396    E(BOND)=321.633    E(ANGL)=434.404    |
 | E(IMPR)=128.351    E(VDW )=16.322     E(CDIH)=37.177     E(NOE )=21.585     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1739.286        E(kin)=800.078       temperature=997.813    |
 | Etotal =939.208    grad(E)=107.671    E(BOND)=298.234    E(ANGL)=443.444    |
 | E(IMPR)=122.737    E(VDW )=16.748     E(CDIH)=36.703     E(NOE )=21.341     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1716.539        E(kin)=819.041       temperature=1021.463   |
 | Etotal =897.497    grad(E)=101.263    E(BOND)=352.079    E(ANGL)=385.497    |
 | E(IMPR)=96.559     E(VDW )=17.515     E(CDIH)=31.906     E(NOE )=13.941     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1727.512        E(kin)=766.023       temperature=955.342    |
 | Etotal =961.489    grad(E)=102.983    E(BOND)=304.372    E(ANGL)=463.339    |
 | E(IMPR)=121.535    E(VDW )=17.492     E(CDIH)=39.498     E(NOE )=15.253     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1722.054        E(kin)=813.643       temperature=1014.731   |
 | Etotal =908.411    grad(E)=104.381    E(BOND)=301.737    E(ANGL)=417.822    |
 | E(IMPR)=118.382    E(VDW )=16.687     E(CDIH)=36.570     E(NOE )=17.214     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1706.167        E(kin)=803.955       temperature=1002.648   |
 | Etotal =902.212    grad(E)=105.501    E(BOND)=267.386    E(ANGL)=402.367    |
 | E(IMPR)=169.769    E(VDW )=14.632     E(CDIH)=29.666     E(NOE )=18.392     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1715.538        E(kin)=797.927       temperature=995.131    |
 | Etotal =917.611    grad(E)=102.328    E(BOND)=338.014    E(ANGL)=392.058    |
 | E(IMPR)=121.044    E(VDW )=13.310     E(CDIH)=28.717     E(NOE )=24.469     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1713.110        E(kin)=841.134       temperature=1049.016   |
 | Etotal =871.975    grad(E)=100.679    E(BOND)=278.312    E(ANGL)=408.708    |
 | E(IMPR)=109.203    E(VDW )=14.657     E(CDIH)=34.864     E(NOE )=26.232     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1732.224        E(kin)=784.464       temperature=978.340    |
 | Etotal =947.760    grad(E)=106.580    E(BOND)=322.571    E(ANGL)=436.023    |
 | E(IMPR)=113.372    E(VDW )=14.856     E(CDIH)=40.703     E(NOE )=20.236     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1733.808        E(kin)=787.207       temperature=981.761    |
 | Etotal =946.600    grad(E)=105.361    E(BOND)=325.392    E(ANGL)=432.780    |
 | E(IMPR)=121.574    E(VDW )=16.098     E(CDIH)=36.310     E(NOE )=14.446     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1728.999        E(kin)=828.691       temperature=1033.497   |
 | Etotal =900.308    grad(E)=103.471    E(BOND)=294.475    E(ANGL)=413.693    |
 | E(IMPR)=127.785    E(VDW )=16.468     E(CDIH)=35.949     E(NOE )=11.938     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1717.826        E(kin)=770.125       temperature=960.457    |
 | Etotal =947.701    grad(E)=103.786    E(BOND)=317.913    E(ANGL)=430.006    |
 | E(IMPR)=133.659    E(VDW )=16.034     E(CDIH)=34.555     E(NOE )=15.534     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1701.381        E(kin)=779.032       temperature=971.565    |
 | Etotal =922.349    grad(E)=101.374    E(BOND)=311.131    E(ANGL)=436.459    |
 | E(IMPR)=109.568    E(VDW )=17.203     E(CDIH)=32.834     E(NOE )=15.154     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1700.196        E(kin)=829.928       temperature=1035.041   |
 | Etotal =870.268    grad(E)=97.094     E(BOND)=316.348    E(ANGL)=384.118    |
 | E(IMPR)=104.299    E(VDW )=18.994     E(CDIH)=32.990     E(NOE )=13.518     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1716.727        E(kin)=786.829       temperature=981.290    |
 | Etotal =929.898    grad(E)=101.857    E(BOND)=320.354    E(ANGL)=435.419    |
 | E(IMPR)=109.495    E(VDW )=17.659     E(CDIH)=26.934     E(NOE )=20.037     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1729.186        E(kin)=804.133       temperature=1002.870   |
 | Etotal =925.053    grad(E)=98.146     E(BOND)=280.387    E(ANGL)=444.024    |
 | E(IMPR)=134.633    E(VDW )=18.593     E(CDIH)=25.884     E(NOE )=21.532     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1714.295        E(kin)=773.463       temperature=964.621    |
 | Etotal =940.832    grad(E)=101.810    E(BOND)=389.668    E(ANGL)=381.390    |
 | E(IMPR)=99.067     E(VDW )=19.258     E(CDIH)=34.354     E(NOE )=17.094     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1704.976        E(kin)=826.156       temperature=1030.337   |
 | Etotal =878.820    grad(E)=96.741     E(BOND)=312.927    E(ANGL)=382.907    |
 | E(IMPR)=109.807    E(VDW )=17.777     E(CDIH)=39.406     E(NOE )=15.996     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1716.828        E(kin)=787.419       temperature=982.025    |
 | Etotal =929.409    grad(E)=101.244    E(BOND)=342.638    E(ANGL)=418.144    |
 | E(IMPR)=107.980    E(VDW )=15.912     E(CDIH)=32.792     E(NOE )=11.943     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1705.523        E(kin)=803.206       temperature=1001.714   |
 | Etotal =902.317    grad(E)=102.900    E(BOND)=289.953    E(ANGL)=416.685    |
 | E(IMPR)=133.929    E(VDW )=16.643     E(CDIH)=35.373     E(NOE )=9.733      |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1707.710        E(kin)=800.573       temperature=998.431    |
 | Etotal =907.137    grad(E)=98.894     E(BOND)=296.393    E(ANGL)=431.967    |
 | E(IMPR)=102.960    E(VDW )=17.001     E(CDIH)=35.504     E(NOE )=23.312     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1688.628        E(kin)=780.420       temperature=973.296    |
 | Etotal =908.208    grad(E)=99.230     E(BOND)=300.033    E(ANGL)=424.833    |
 | E(IMPR)=116.397    E(VDW )=16.155     E(CDIH)=27.240     E(NOE )=23.550     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1744.184        E(kin)=783.969       temperature=977.723    |
 | Etotal =960.215    grad(E)=104.200    E(BOND)=329.211    E(ANGL)=434.662    |
 | E(IMPR)=116.555    E(VDW )=15.607     E(CDIH)=27.990     E(NOE )=36.189     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1722.085        E(kin)=822.860       temperature=1026.226   |
 | Etotal =899.225    grad(E)=100.417    E(BOND)=312.017    E(ANGL)=383.139    |
 | E(IMPR)=126.770    E(VDW )=16.380     E(CDIH)=30.335     E(NOE )=30.584     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1729.811        E(kin)=782.087       temperature=975.375    |
 | Etotal =947.725    grad(E)=104.886    E(BOND)=342.092    E(ANGL)=428.838    |
 | E(IMPR)=108.279    E(VDW )=16.755     E(CDIH)=29.416     E(NOE )=22.345     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1718.290        E(kin)=840.429       temperature=1048.137   |
 | Etotal =877.861    grad(E)=99.405     E(BOND)=288.743    E(ANGL)=403.712    |
 | E(IMPR)=105.652    E(VDW )=17.129     E(CDIH)=27.173     E(NOE )=35.453     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1727.597        E(kin)=830.268       temperature=1035.464   |
 | Etotal =897.330    grad(E)=100.368    E(BOND)=292.345    E(ANGL)=416.105    |
 | E(IMPR)=109.253    E(VDW )=16.261     E(CDIH)=26.401     E(NOE )=36.965     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1711.986        E(kin)=778.791       temperature=971.265    |
 | Etotal =933.195    grad(E)=101.218    E(BOND)=344.929    E(ANGL)=404.847    |
 | E(IMPR)=110.958    E(VDW )=17.228     E(CDIH)=26.533     E(NOE )=28.700     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1728.047        E(kin)=758.081       temperature=945.437    |
 | Etotal =969.966    grad(E)=101.460    E(BOND)=319.757    E(ANGL)=443.738    |
 | E(IMPR)=120.237    E(VDW )=18.315     E(CDIH)=26.320     E(NOE )=41.600     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1720.607        E(kin)=811.316       temperature=1011.829   |
 | Etotal =909.290    grad(E)=102.312    E(BOND)=292.916    E(ANGL)=426.716    |
 | E(IMPR)=123.473    E(VDW )=17.375     E(CDIH)=23.618     E(NOE )=25.192     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1715.012        E(kin)=795.826       temperature=992.511    |
 | Etotal =919.185    grad(E)=101.075    E(BOND)=320.531    E(ANGL)=407.498    |
 | E(IMPR)=128.014    E(VDW )=17.619     E(CDIH)=27.938     E(NOE )=17.585     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1694.665        E(kin)=819.651       temperature=1022.223   |
 | Etotal =875.015    grad(E)=95.202     E(BOND)=267.567    E(ANGL)=414.818    |
 | E(IMPR)=130.374    E(VDW )=19.667     E(CDIH)=29.509     E(NOE )=13.080     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1728.085        E(kin)=826.801       temperature=1031.140   |
 | Etotal =901.284    grad(E)=99.660     E(BOND)=307.903    E(ANGL)=412.284    |
 | E(IMPR)=105.202    E(VDW )=19.652     E(CDIH)=35.269     E(NOE )=20.974     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1721.190        E(kin)=761.318       temperature=949.474    |
 | Etotal =959.871    grad(E)=104.496    E(BOND)=300.321    E(ANGL)=476.728    |
 | E(IMPR)=118.430    E(VDW )=18.297     E(CDIH)=33.725     E(NOE )=12.370     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1692.253        E(kin)=778.134       temperature=970.446    |
 | Etotal =914.118    grad(E)=97.602     E(BOND)=316.715    E(ANGL)=389.325    |
 | E(IMPR)=133.722    E(VDW )=18.674     E(CDIH)=33.079     E(NOE )=22.603     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3024.273        E(kin)=806.550       temperature=1005.885   |
 | Etotal =2217.722   grad(E)=115.506    E(BOND)=279.510    E(ANGL)=426.934    |
 | E(IMPR)=122.888    E(VDW )=13.606     E(CDIH)=1354.369   E(NOE )=20.414     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1583.715        E(kin)=759.585       temperature=947.312    |
 | Etotal =824.130    grad(E)=77.746     E(BOND)=196.514    E(ANGL)=370.553    |
 | E(IMPR)=94.836     E(VDW )=20.009     E(CDIH)=82.964     E(NOE )=59.254     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997171     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1590.931        E(kin)=759.585       temperature=947.312    |
 | Etotal =831.346    grad(E)=77.750     E(BOND)=196.514    E(ANGL)=370.553    |
 | E(IMPR)=94.836     E(VDW )=27.225     E(CDIH)=82.964     E(NOE )=59.254     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1438.456        E(kin)=692.014       temperature=863.042    |
 | Etotal =746.442    grad(E)=71.446     E(BOND)=242.126    E(ANGL)=299.089    |
 | E(IMPR)=85.400     E(VDW )=8.381      E(CDIH)=31.595     E(NOE )=79.852     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.958935     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1440.958        E(kin)=692.014       temperature=863.042    |
 | Etotal =748.944    grad(E)=71.445     E(BOND)=242.126    E(ANGL)=299.089    |
 | E(IMPR)=85.400     E(VDW )=10.883     E(CDIH)=31.595     E(NOE )=79.852     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1448.415        E(kin)=700.960       temperature=874.199    |
 | Etotal =747.455    grad(E)=73.131     E(BOND)=178.603    E(ANGL)=390.213    |
 | E(IMPR)=78.536     E(VDW )=22.194     E(CDIH)=36.317     E(NOE )=41.593     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02847     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1456.049        E(kin)=700.960       temperature=874.199    |
 | Etotal =755.089    grad(E)=73.135     E(BOND)=178.603    E(ANGL)=390.213    |
 | E(IMPR)=78.536     E(VDW )=29.828     E(CDIH)=36.317     E(NOE )=41.593     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1349.020        E(kin)=657.452       temperature=819.937    |
 | Etotal =691.568    grad(E)=73.232     E(BOND)=198.431    E(ANGL)=290.432    |
 | E(IMPR)=87.741     E(VDW )=29.656     E(CDIH)=32.697     E(NOE )=52.610     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02492     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1358.975        E(kin)=657.452       temperature=819.937    |
 | Etotal =701.524    grad(E)=73.239     E(BOND)=198.431    E(ANGL)=290.432    |
 | E(IMPR)=87.741     E(VDW )=39.611     E(CDIH)=32.697     E(NOE )=52.610     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1281.316        E(kin)=610.891       temperature=761.869    |
 | Etotal =670.425    grad(E)=75.017     E(BOND)=188.665    E(ANGL)=284.271    |
 | E(IMPR)=77.207     E(VDW )=26.650     E(CDIH)=23.008     E(NOE )=70.625     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01583     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1289.809        E(kin)=610.891       temperature=761.869    |
 | Etotal =678.919    grad(E)=75.021     E(BOND)=188.665    E(ANGL)=284.271    |
 | E(IMPR)=77.207     E(VDW )=35.143     E(CDIH)=23.008     E(NOE )=70.625     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1260.931        E(kin)=584.820       temperature=729.355    |
 | Etotal =676.111    grad(E)=78.255     E(BOND)=201.688    E(ANGL)=262.703    |
 | E(IMPR)=85.384     E(VDW )=27.559     E(CDIH)=12.663     E(NOE )=86.114     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04194     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1269.432        E(kin)=584.820       temperature=729.355    |
 | Etotal =684.612    grad(E)=78.263     E(BOND)=201.688    E(ANGL)=262.703    |
 | E(IMPR)=85.384     E(VDW )=36.061     E(CDIH)=12.663     E(NOE )=86.114     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1104.355        E(kin)=536.817       temperature=669.489    |
 | Etotal =567.537    grad(E)=69.315     E(BOND)=151.110    E(ANGL)=266.198    |
 | E(IMPR)=55.613     E(VDW )=25.825     E(CDIH)=24.794     E(NOE )=43.997     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02998     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1111.414        E(kin)=536.817       temperature=669.489    |
 | Etotal =574.596    grad(E)=69.327     E(BOND)=151.110    E(ANGL)=266.198    |
 | E(IMPR)=55.613     E(VDW )=32.884     E(CDIH)=24.794     E(NOE )=43.997     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1037.659        E(kin)=466.054       temperature=581.236    |
 | Etotal =571.605    grad(E)=70.556     E(BOND)=160.095    E(ANGL)=257.821    |
 | E(IMPR)=65.648     E(VDW )=23.773     E(CDIH)=17.697     E(NOE )=46.571     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968727     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1043.780        E(kin)=466.054       temperature=581.236    |
 | Etotal =577.726    grad(E)=70.560     E(BOND)=160.095    E(ANGL)=257.821    |
 | E(IMPR)=65.648     E(VDW )=29.894     E(CDIH)=17.697     E(NOE )=46.571     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=968.461         E(kin)=447.327       temperature=557.881    |
 | Etotal =521.134    grad(E)=69.759     E(BOND)=139.116    E(ANGL)=239.847    |
 | E(IMPR)=54.579     E(VDW )=23.196     E(CDIH)=23.122     E(NOE )=41.274     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01433     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=973.820         E(kin)=447.327       temperature=557.881    |
 | Etotal =526.493    grad(E)=69.775     E(BOND)=139.116    E(ANGL)=239.847    |
 | E(IMPR)=54.579     E(VDW )=28.554     E(CDIH)=23.122     E(NOE )=41.274     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=909.466         E(kin)=397.661       temperature=495.941    |
 | Etotal =511.805    grad(E)=70.318     E(BOND)=142.827    E(ANGL)=203.055    |
 | E(IMPR)=65.657     E(VDW )=24.135     E(CDIH)=37.650     E(NOE )=38.481     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991882     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=914.486         E(kin)=397.661       temperature=495.941    |
 | Etotal =516.825    grad(E)=70.337     E(BOND)=142.827    E(ANGL)=203.055    |
 | E(IMPR)=65.657     E(VDW )=29.155     E(CDIH)=37.650     E(NOE )=38.481     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=834.591         E(kin)=367.447       temperature=458.260    |
 | Etotal =467.144    grad(E)=66.520     E(BOND)=116.427    E(ANGL)=186.847    |
 | E(IMPR)=57.301     E(VDW )=25.835     E(CDIH)=24.517     E(NOE )=56.216     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01836     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=839.477         E(kin)=367.447       temperature=458.260    |
 | Etotal =472.030    grad(E)=66.528     E(BOND)=116.427    E(ANGL)=186.847    |
 | E(IMPR)=57.301     E(VDW )=30.721     E(CDIH)=24.517     E(NOE )=56.216     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=758.984         E(kin)=306.999       temperature=382.872    |
 | Etotal =451.986    grad(E)=63.288     E(BOND)=119.656    E(ANGL)=177.179    |
 | E(IMPR)=43.698     E(VDW )=34.197     E(CDIH)=22.372     E(NOE )=54.884     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.957180     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=765.630         E(kin)=306.999       temperature=382.872    |
 | Etotal =458.632    grad(E)=63.330     E(BOND)=119.656    E(ANGL)=177.179    |
 | E(IMPR)=43.698     E(VDW )=40.843     E(CDIH)=22.372     E(NOE )=54.884     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=671.392         E(kin)=288.798       temperature=360.172    |
 | Etotal =382.594    grad(E)=60.907     E(BOND)=95.684     E(ANGL)=161.461    |
 | E(IMPR)=37.110     E(VDW )=21.226     E(CDIH)=11.665     E(NOE )=55.448     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02906     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=673.824         E(kin)=288.798       temperature=360.172    |
 | Etotal =385.027    grad(E)=60.935     E(BOND)=95.684     E(ANGL)=161.461    |
 | E(IMPR)=37.110     E(VDW )=23.659     E(CDIH)=11.665     E(NOE )=55.448     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=596.618         E(kin)=240.551       temperature=300.001    |
 | Etotal =356.068    grad(E)=56.285     E(BOND)=93.086     E(ANGL)=142.296    |
 | E(IMPR)=36.138     E(VDW )=12.959     E(CDIH)=8.028      E(NOE )=63.560     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00000     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=596.822         E(kin)=240.551       temperature=300.001    |
 | Etotal =356.271    grad(E)=56.277     E(BOND)=93.086     E(ANGL)=142.296    |
 | E(IMPR)=36.138     E(VDW )=13.163     E(CDIH)=8.028      E(NOE )=63.560     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=511.192         E(kin)=197.606       temperature=246.443    |
 | Etotal =313.586    grad(E)=49.353     E(BOND)=67.961     E(ANGL)=131.729    |
 | E(IMPR)=28.960     E(VDW )=12.978     E(CDIH)=9.892      E(NOE )=62.065     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.985774     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=511.266         E(kin)=197.606       temperature=246.443    |
 | Etotal =313.660    grad(E)=49.340     E(BOND)=67.961     E(ANGL)=131.729    |
 | E(IMPR)=28.960     E(VDW )=13.052     E(CDIH)=9.892      E(NOE )=62.065     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=434.790         E(kin)=153.002       temperature=190.815    |
 | Etotal =281.788    grad(E)=45.700     E(BOND)=59.210     E(ANGL)=100.247    |
 | E(IMPR)=30.523     E(VDW )=10.194     E(CDIH)=13.104     E(NOE )=68.510     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.954077     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=433.661         E(kin)=153.002       temperature=190.815    |
 | Etotal =280.659    grad(E)=45.719     E(BOND)=59.210     E(ANGL)=100.247    |
 | E(IMPR)=30.523     E(VDW )=9.065      E(CDIH)=13.104     E(NOE )=68.510     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=350.663         E(kin)=122.602       temperature=152.903    |
 | Etotal =228.061    grad(E)=39.957     E(BOND)=50.354     E(ANGL)=78.441     |
 | E(IMPR)=18.177     E(VDW )=7.668      E(CDIH)=9.796      E(NOE )=63.625     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01935     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=349.515         E(kin)=122.602       temperature=152.903    |
 | Etotal =226.913    grad(E)=39.962     E(BOND)=50.354     E(ANGL)=78.441     |
 | E(IMPR)=18.177     E(VDW )=6.520      E(CDIH)=9.796      E(NOE )=63.625     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=262.456         E(kin)=83.191        temperature=103.751    |
 | Etotal =179.265    grad(E)=31.894     E(BOND)=29.466     E(ANGL)=60.132     |
 | E(IMPR)=12.865     E(VDW )=2.850      E(CDIH)=9.582      E(NOE )=64.369     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03751     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =129.842    grad(E)=2.937      E(BOND)=4.779      E(ANGL)=21.126     |
 | E(IMPR)=4.090      E(VDW )=25.544     E(CDIH)=8.781      E(NOE )=65.522     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =124.882    grad(E)=2.008      E(BOND)=4.211      E(ANGL)=19.908     |
 | E(IMPR)=3.372      E(VDW )=22.248     E(CDIH)=7.538      E(NOE )=67.605     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.753    grad(E)=1.829      E(BOND)=3.834      E(ANGL)=19.230     |
 | E(IMPR)=3.127      E(VDW )=20.030     E(CDIH)=7.980      E(NOE )=67.553     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.858    grad(E)=1.634      E(BOND)=4.050      E(ANGL)=19.151     |
 | E(IMPR)=3.012      E(VDW )=17.927     E(CDIH)=8.138      E(NOE )=67.579     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.120    grad(E)=1.784      E(BOND)=4.024      E(ANGL)=19.029     |
 | E(IMPR)=3.172      E(VDW )=16.838     E(CDIH)=7.786      E(NOE )=67.271     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.555    grad(E)=0.940      E(BOND)=3.660      E(ANGL)=19.013     |
 | E(IMPR)=3.022      E(VDW )=15.755     E(CDIH)=7.579      E(NOE )=67.526     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.824    grad(E)=0.751      E(BOND)=3.497      E(ANGL)=18.299     |
 | E(IMPR)=3.202      E(VDW )=15.425     E(CDIH)=8.096      E(NOE )=67.306     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.437    grad(E)=0.692      E(BOND)=3.645      E(ANGL)=18.415     |
 | E(IMPR)=3.192      E(VDW )=15.371     E(CDIH)=8.243      E(NOE )=66.572     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.143    grad(E)=0.585      E(BOND)=3.539      E(ANGL)=18.238     |
 | E(IMPR)=3.132      E(VDW )=15.299     E(CDIH)=8.207      E(NOE )=66.728     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.806    grad(E)=0.769      E(BOND)=3.590      E(ANGL)=18.372     |
 | E(IMPR)=3.098      E(VDW )=15.069     E(CDIH)=8.269      E(NOE )=66.408     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.365    grad(E)=0.736      E(BOND)=3.549      E(ANGL)=18.232     |
 | E(IMPR)=3.219      E(VDW )=15.027     E(CDIH)=8.333      E(NOE )=66.006     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.055    grad(E)=0.507      E(BOND)=3.418      E(ANGL)=17.896     |
 | E(IMPR)=3.184      E(VDW )=15.096     E(CDIH)=8.310      E(NOE )=66.152     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.704    grad(E)=0.790      E(BOND)=3.330      E(ANGL)=17.554     |
 | E(IMPR)=3.166      E(VDW )=15.158     E(CDIH)=8.407      E(NOE )=66.089     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.211    grad(E)=0.776      E(BOND)=3.488      E(ANGL)=17.753     |
 | E(IMPR)=3.154      E(VDW )=15.005     E(CDIH)=8.709      E(NOE )=65.102     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.017    grad(E)=0.424      E(BOND)=3.517      E(ANGL)=17.735     |
 | E(IMPR)=3.187      E(VDW )=15.038     E(CDIH)=8.574      E(NOE )=64.967     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.816    grad(E)=0.364      E(BOND)=3.571      E(ANGL)=17.997     |
 | E(IMPR)=3.251      E(VDW )=14.836     E(CDIH)=8.411      E(NOE )=64.750     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.666    grad(E)=0.362      E(BOND)=3.472      E(ANGL)=17.927     |
 | E(IMPR)=3.229      E(VDW )=14.720     E(CDIH)=8.325      E(NOE )=64.992     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.521    grad(E)=0.460      E(BOND)=3.391      E(ANGL)=17.747     |
 | E(IMPR)=3.158      E(VDW )=14.803     E(CDIH)=8.178      E(NOE )=65.244     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.401    grad(E)=0.367      E(BOND)=3.429      E(ANGL)=17.586     |
 | E(IMPR)=3.088      E(VDW )=14.764     E(CDIH)=8.155      E(NOE )=65.379     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.315    grad(E)=0.321      E(BOND)=3.336      E(ANGL)=17.556     |
 | E(IMPR)=3.141      E(VDW )=14.854     E(CDIH)=8.145      E(NOE )=65.283     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.213    grad(E)=0.339      E(BOND)=3.396      E(ANGL)=17.697     |
 | E(IMPR)=3.145      E(VDW )=14.835     E(CDIH)=8.126      E(NOE )=65.014     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.060    grad(E)=0.355      E(BOND)=3.418      E(ANGL)=17.719     |
 | E(IMPR)=3.201      E(VDW )=14.721     E(CDIH)=8.069      E(NOE )=64.931     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.920    grad(E)=0.395      E(BOND)=3.364      E(ANGL)=17.720     |
 | E(IMPR)=3.115      E(VDW )=14.705     E(CDIH)=8.127      E(NOE )=64.889     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.773    grad(E)=0.475      E(BOND)=3.392      E(ANGL)=17.776     |
 | E(IMPR)=3.147      E(VDW )=14.884     E(CDIH)=8.170      E(NOE )=64.404     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.611    grad(E)=0.463      E(BOND)=3.434      E(ANGL)=17.974     |
 | E(IMPR)=3.214      E(VDW )=15.008     E(CDIH)=8.244      E(NOE )=63.738     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.365    grad(E)=0.603      E(BOND)=3.290      E(ANGL)=18.015     |
 | E(IMPR)=3.170      E(VDW )=14.983     E(CDIH)=8.377      E(NOE )=63.530     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.195    grad(E)=0.403      E(BOND)=3.298      E(ANGL)=18.114     |
 | E(IMPR)=3.217      E(VDW )=14.975     E(CDIH)=8.448      E(NOE )=63.142     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.002    grad(E)=0.353      E(BOND)=3.327      E(ANGL)=18.029     |
 | E(IMPR)=3.266      E(VDW )=15.257     E(CDIH)=8.699      E(NOE )=62.425     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.766    grad(E)=0.645      E(BOND)=3.254      E(ANGL)=17.960     |
 | E(IMPR)=3.283      E(VDW )=15.284     E(CDIH)=9.026      E(NOE )=61.960     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.456    grad(E)=0.656      E(BOND)=3.358      E(ANGL)=17.794     |
 | E(IMPR)=3.388      E(VDW )=15.214     E(CDIH)=9.448      E(NOE )=61.254     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.231    grad(E)=0.502      E(BOND)=3.482      E(ANGL)=17.959     |
 | E(IMPR)=3.406      E(VDW )=15.077     E(CDIH)=9.701      E(NOE )=60.606     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.003    grad(E)=0.431      E(BOND)=3.283      E(ANGL)=18.146     |
 | E(IMPR)=3.374      E(VDW )=14.958     E(CDIH)=10.087     E(NOE )=60.156     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.875    grad(E)=0.457      E(BOND)=3.393      E(ANGL)=18.171     |
 | E(IMPR)=3.467      E(VDW )=14.982     E(CDIH)=10.134     E(NOE )=59.728     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.652    grad(E)=0.645      E(BOND)=3.403      E(ANGL)=18.066     |
 | E(IMPR)=3.464      E(VDW )=15.028     E(CDIH)=10.476     E(NOE )=59.216     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.503    grad(E)=0.399      E(BOND)=3.396      E(ANGL)=18.106     |
 | E(IMPR)=3.487      E(VDW )=15.074     E(CDIH)=10.698     E(NOE )=58.740     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.323    grad(E)=0.502      E(BOND)=3.397      E(ANGL)=17.966     |
 | E(IMPR)=3.362      E(VDW )=15.015     E(CDIH)=10.645     E(NOE )=58.938     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.140    grad(E)=0.522      E(BOND)=3.314      E(ANGL)=17.891     |
 | E(IMPR)=3.387      E(VDW )=14.853     E(CDIH)=10.587     E(NOE )=59.108     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.762    grad(E)=0.524      E(BOND)=3.417      E(ANGL)=17.819     |
 | E(IMPR)=3.365      E(VDW )=14.780     E(CDIH)=10.726     E(NOE )=58.656     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.534    grad(E)=0.502      E(BOND)=3.314      E(ANGL)=17.762     |
 | E(IMPR)=3.411      E(VDW )=14.811     E(CDIH)=10.669     E(NOE )=58.566     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.343    grad(E)=0.366      E(BOND)=3.303      E(ANGL)=17.773     |
 | E(IMPR)=3.341      E(VDW )=14.806     E(CDIH)=10.513     E(NOE )=58.607     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.111 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.111  E(NOE)=  43.050

 NOEPRI: RMS diff. =   0.085,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.085,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.853807E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.694  Energy=    0.009 C=    1.000 Equil=  -70.065 Delta=   -5.371
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.372  Energy=    0.033 C=    1.000 Equil=  -31.762 Delta=  -10.390
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.681
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.68139     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.003
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.348489E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.485
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.485043     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.392
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.391678     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_21.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_21.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    22.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.211090694E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00465      0.24189      0.03087
         ang. mom. [amu A/ps]  :   3119.89056 -32981.85857  69756.29322
         kin. ener. [Kcal/mol] :      1.91215
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1534.005        E(kin)=754.476       temperature=940.941    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1915.361        E(kin)=769.428       temperature=959.588    |
 | Etotal =1145.933   grad(E)=61.898     E(BOND)=237.875    E(ANGL)=388.918    |
 | E(IMPR)=102.527    E(VDW )=11.483     E(CDIH)=126.616    E(NOE )=278.514    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1810.597        E(kin)=856.989       temperature=1068.789   |
 | Etotal =953.608    grad(E)=54.772     E(BOND)=198.687    E(ANGL)=339.084    |
 | E(IMPR)=90.649     E(VDW )=14.122     E(CDIH)=83.250     E(NOE )=227.816    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1724.704        E(kin)=798.705       temperature=996.101    |
 | Etotal =925.999    grad(E)=58.376     E(BOND)=218.450    E(ANGL)=349.790    |
 | E(IMPR)=78.429     E(VDW )=14.890     E(CDIH)=88.661     E(NOE )=175.779    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1696.242        E(kin)=790.250       temperature=985.556    |
 | Etotal =905.993    grad(E)=54.349     E(BOND)=175.425    E(ANGL)=341.965    |
 | E(IMPR)=92.133     E(VDW )=16.586     E(CDIH)=101.541    E(NOE )=178.343    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1695.680        E(kin)=811.320       temperature=1011.834   |
 | Etotal =884.360    grad(E)=52.821     E(BOND)=196.801    E(ANGL)=332.400    |
 | E(IMPR)=81.946     E(VDW )=18.747     E(CDIH)=92.863     E(NOE )=161.602    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1710.369        E(kin)=822.875       temperature=1026.244   |
 | Etotal =887.494    grad(E)=51.470     E(BOND)=172.839    E(ANGL)=355.925    |
 | E(IMPR)=95.003     E(VDW )=22.053     E(CDIH)=73.475     E(NOE )=168.200    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1725.441        E(kin)=783.756       temperature=977.457    |
 | Etotal =941.685    grad(E)=56.855     E(BOND)=204.506    E(ANGL)=370.742    |
 | E(IMPR)=105.857    E(VDW )=22.214     E(CDIH)=89.227     E(NOE )=149.139    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1663.185        E(kin)=816.175       temperature=1017.889   |
 | Etotal =847.010    grad(E)=53.008     E(BOND)=178.012    E(ANGL)=365.420    |
 | E(IMPR)=85.405     E(VDW )=19.222     E(CDIH)=85.191     E(NOE )=113.760    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1699.819        E(kin)=774.788       temperature=966.272    |
 | Etotal =925.032    grad(E)=54.093     E(BOND)=200.387    E(ANGL)=376.753    |
 | E(IMPR)=108.309    E(VDW )=18.425     E(CDIH)=82.258     E(NOE )=138.900    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1669.223        E(kin)=864.293       temperature=1077.898   |
 | Etotal =804.931    grad(E)=54.573     E(BOND)=189.885    E(ANGL)=314.631    |
 | E(IMPR)=102.878    E(VDW )=15.624     E(CDIH)=59.483     E(NOE )=122.430    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1589.164        E(kin)=834.396       temperature=1040.612   |
 | Etotal =754.769    grad(E)=51.842     E(BOND)=174.854    E(ANGL)=329.883    |
 | E(IMPR)=71.082     E(VDW )=15.883     E(CDIH)=66.924     E(NOE )=96.144     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1559.232        E(kin)=770.522       temperature=960.953    |
 | Etotal =788.709    grad(E)=53.458     E(BOND)=183.577    E(ANGL)=370.556    |
 | E(IMPR)=93.329     E(VDW )=19.910     E(CDIH)=78.562     E(NOE )=42.776     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1536.159        E(kin)=834.070       temperature=1040.206   |
 | Etotal =702.090    grad(E)=52.603     E(BOND)=165.452    E(ANGL)=314.934    |
 | E(IMPR)=77.421     E(VDW )=18.927     E(CDIH)=83.742     E(NOE )=41.614     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1512.207        E(kin)=801.842       temperature=1000.012   |
 | Etotal =710.366    grad(E)=53.929     E(BOND)=187.691    E(ANGL)=289.010    |
 | E(IMPR)=63.222     E(VDW )=19.747     E(CDIH)=97.741     E(NOE )=52.955     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1534.944        E(kin)=781.414       temperature=974.537    |
 | Etotal =753.530    grad(E)=54.008     E(BOND)=184.640    E(ANGL)=339.877    |
 | E(IMPR)=71.370     E(VDW )=23.291     E(CDIH)=96.018     E(NOE )=38.334     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1508.711        E(kin)=784.499       temperature=978.383    |
 | Etotal =724.213    grad(E)=52.674     E(BOND)=159.950    E(ANGL)=331.205    |
 | E(IMPR)=83.233     E(VDW )=24.535     E(CDIH)=81.750     E(NOE )=43.539     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1502.918        E(kin)=783.326       temperature=976.921    |
 | Etotal =719.592    grad(E)=52.008     E(BOND)=170.818    E(ANGL)=329.579    |
 | E(IMPR)=66.387     E(VDW )=22.653     E(CDIH)=87.184     E(NOE )=42.970     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1558.262        E(kin)=821.363       temperature=1024.359   |
 | Etotal =736.898    grad(E)=54.724     E(BOND)=174.376    E(ANGL)=317.862    |
 | E(IMPR)=79.015     E(VDW )=19.984     E(CDIH)=106.528    E(NOE )=39.133     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1486.764        E(kin)=777.396       temperature=969.526    |
 | Etotal =709.368    grad(E)=51.822     E(BOND)=181.419    E(ANGL)=325.059    |
 | E(IMPR)=75.262     E(VDW )=17.075     E(CDIH)=88.583     E(NOE )=21.971     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1556.892        E(kin)=771.364       temperature=962.002    |
 | Etotal =785.528    grad(E)=53.725     E(BOND)=210.709    E(ANGL)=342.878    |
 | E(IMPR)=77.994     E(VDW )=17.631     E(CDIH)=102.088    E(NOE )=34.229     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1551.452        E(kin)=817.658       temperature=1019.738   |
 | Etotal =733.794    grad(E)=54.308     E(BOND)=172.186    E(ANGL)=314.434    |
 | E(IMPR)=95.338     E(VDW )=19.735     E(CDIH)=87.473     E(NOE )=44.629     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1511.585        E(kin)=796.016       temperature=992.747    |
 | Etotal =715.569    grad(E)=52.922     E(BOND)=186.783    E(ANGL)=305.090    |
 | E(IMPR)=82.428     E(VDW )=23.121     E(CDIH)=81.688     E(NOE )=36.460     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1541.134        E(kin)=786.747       temperature=981.188    |
 | Etotal =754.386    grad(E)=52.967     E(BOND)=169.175    E(ANGL)=344.807    |
 | E(IMPR)=122.254    E(VDW )=28.215     E(CDIH)=70.871     E(NOE )=19.064     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1450.235        E(kin)=807.611       temperature=1007.208   |
 | Etotal =642.623    grad(E)=49.758     E(BOND)=172.224    E(ANGL)=282.955    |
 | E(IMPR)=71.628     E(VDW )=27.328     E(CDIH)=62.806     E(NOE )=25.681     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1504.606        E(kin)=804.690       temperature=1003.565   |
 | Etotal =699.916    grad(E)=53.081     E(BOND)=186.188    E(ANGL)=312.380    |
 | E(IMPR)=89.752     E(VDW )=26.696     E(CDIH)=52.295     E(NOE )=32.606     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1460.811        E(kin)=816.610       temperature=1018.430   |
 | Etotal =644.201    grad(E)=49.473     E(BOND)=159.916    E(ANGL)=313.332    |
 | E(IMPR)=81.363     E(VDW )=26.801     E(CDIH)=50.408     E(NOE )=12.381     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1487.670        E(kin)=810.450       temperature=1010.749   |
 | Etotal =677.220    grad(E)=51.998     E(BOND)=171.332    E(ANGL)=323.790    |
 | E(IMPR)=66.329     E(VDW )=32.219     E(CDIH)=64.187     E(NOE )=19.364     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1502.854        E(kin)=791.403       temperature=986.994    |
 | Etotal =711.451    grad(E)=55.991     E(BOND)=204.383    E(ANGL)=312.697    |
 | E(IMPR)=58.791     E(VDW )=34.121     E(CDIH)=72.591     E(NOE )=28.869     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1488.101        E(kin)=822.954       temperature=1026.343   |
 | Etotal =665.147    grad(E)=52.795     E(BOND)=177.865    E(ANGL)=307.695    |
 | E(IMPR)=65.543     E(VDW )=35.008     E(CDIH)=55.038     E(NOE )=23.998     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1515.468        E(kin)=788.992       temperature=983.988    |
 | Etotal =726.476    grad(E)=52.052     E(BOND)=180.192    E(ANGL)=327.513    |
 | E(IMPR)=104.253    E(VDW )=37.892     E(CDIH)=67.113     E(NOE )=9.514      |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1518.204        E(kin)=848.388       temperature=1058.062   |
 | Etotal =669.817    grad(E)=53.468     E(BOND)=157.971    E(ANGL)=302.827    |
 | E(IMPR)=79.642     E(VDW )=39.214     E(CDIH)=61.207     E(NOE )=28.955     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1480.551        E(kin)=800.038       temperature=997.763    |
 | Etotal =680.513    grad(E)=52.840     E(BOND)=182.746    E(ANGL)=318.289    |
 | E(IMPR)=65.923     E(VDW )=40.261     E(CDIH)=42.163     E(NOE )=31.131     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1538.364        E(kin)=779.934       temperature=972.690    |
 | Etotal =758.431    grad(E)=56.314     E(BOND)=212.569    E(ANGL)=357.830    |
 | E(IMPR)=81.056     E(VDW )=42.077     E(CDIH)=45.349     E(NOE )=19.551     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1548.046        E(kin)=771.475       temperature=962.141    |
 | Etotal =776.571    grad(E)=57.569     E(BOND)=210.285    E(ANGL)=382.366    |
 | E(IMPR)=75.219     E(VDW )=39.093     E(CDIH)=38.442     E(NOE )=31.166     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1522.142        E(kin)=767.449       temperature=957.120    |
 | Etotal =754.693    grad(E)=58.257     E(BOND)=228.424    E(ANGL)=364.374    |
 | E(IMPR)=50.705     E(VDW )=38.192     E(CDIH)=49.758     E(NOE )=23.240     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1511.233        E(kin)=825.199       temperature=1029.142   |
 | Etotal =686.035    grad(E)=55.434     E(BOND)=202.321    E(ANGL)=303.348    |
 | E(IMPR)=67.586     E(VDW )=39.938     E(CDIH)=47.493     E(NOE )=25.350     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1518.829        E(kin)=777.025       temperature=969.063    |
 | Etotal =741.804    grad(E)=54.282     E(BOND)=204.716    E(ANGL)=328.061    |
 | E(IMPR)=68.797     E(VDW )=44.437     E(CDIH)=49.158     E(NOE )=46.636     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1591.117        E(kin)=803.447       temperature=1002.014   |
 | Etotal =787.671    grad(E)=55.334     E(BOND)=202.202    E(ANGL)=356.954    |
 | E(IMPR)=95.132     E(VDW )=49.511     E(CDIH)=52.932     E(NOE )=30.940     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1585.727        E(kin)=778.432       temperature=970.817    |
 | Etotal =807.296    grad(E)=58.830     E(BOND)=227.729    E(ANGL)=339.319    |
 | E(IMPR)=93.185     E(VDW )=54.049     E(CDIH)=51.422     E(NOE )=41.592     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1628.887        E(kin)=801.922       temperature=1000.112   |
 | Etotal =826.965    grad(E)=55.536     E(BOND)=217.776    E(ANGL)=403.362    |
 | E(IMPR)=75.515     E(VDW )=53.728     E(CDIH)=49.772     E(NOE )=26.813     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1623.177        E(kin)=817.779       temperature=1019.888   |
 | Etotal =805.399    grad(E)=57.081     E(BOND)=220.286    E(ANGL)=374.911    |
 | E(IMPR)=92.456     E(VDW )=51.418     E(CDIH)=44.397     E(NOE )=21.931     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1615.391        E(kin)=809.606       temperature=1009.695   |
 | Etotal =805.785    grad(E)=55.754     E(BOND)=209.101    E(ANGL)=360.305    |
 | E(IMPR)=105.811    E(VDW )=50.166     E(CDIH)=63.507     E(NOE )=16.896     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1580.571        E(kin)=786.820       temperature=981.279    |
 | Etotal =793.751    grad(E)=60.700     E(BOND)=248.345    E(ANGL)=312.965    |
 | E(IMPR)=94.261     E(VDW )=48.436     E(CDIH)=63.430     E(NOE )=26.314     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1564.740        E(kin)=829.712       temperature=1034.771   |
 | Etotal =735.028    grad(E)=54.238     E(BOND)=195.096    E(ANGL)=326.703    |
 | E(IMPR)=89.998     E(VDW )=49.430     E(CDIH)=60.184     E(NOE )=13.617     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1591.024        E(kin)=798.820       temperature=996.244    |
 | Etotal =792.205    grad(E)=58.048     E(BOND)=218.822    E(ANGL)=362.302    |
 | E(IMPR)=86.928     E(VDW )=50.331     E(CDIH)=56.620     E(NOE )=17.202     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1596.512        E(kin)=796.069       temperature=992.814    |
 | Etotal =800.442    grad(E)=57.264     E(BOND)=208.764    E(ANGL)=356.263    |
 | E(IMPR)=82.359     E(VDW )=52.762     E(CDIH)=82.630     E(NOE )=17.665     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1595.993        E(kin)=861.121       temperature=1073.943   |
 | Etotal =734.872    grad(E)=55.320     E(BOND)=180.640    E(ANGL)=321.666    |
 | E(IMPR)=101.719    E(VDW )=54.762     E(CDIH)=64.974     E(NOE )=11.111     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1553.472        E(kin)=782.629       temperature=976.051    |
 | Etotal =770.843    grad(E)=58.758     E(BOND)=215.704    E(ANGL)=356.831    |
 | E(IMPR)=64.209     E(VDW )=50.936     E(CDIH)=62.066     E(NOE )=21.098     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1561.733        E(kin)=855.434       temperature=1066.849   |
 | Etotal =706.300    grad(E)=57.010     E(BOND)=219.818    E(ANGL)=298.442    |
 | E(IMPR)=67.214     E(VDW )=46.546     E(CDIH)=65.623     E(NOE )=8.658      |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1569.320        E(kin)=775.747       temperature=967.469    |
 | Etotal =793.573    grad(E)=60.350     E(BOND)=228.118    E(ANGL)=327.318    |
 | E(IMPR)=87.978     E(VDW )=45.205     E(CDIH)=69.770     E(NOE )=35.185     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1550.983        E(kin)=828.505       temperature=1033.266   |
 | Etotal =722.478    grad(E)=56.008     E(BOND)=206.236    E(ANGL)=307.878    |
 | E(IMPR)=79.704     E(VDW )=48.246     E(CDIH)=64.396     E(NOE )=16.016     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1574.377        E(kin)=763.098       temperature=951.693    |
 | Etotal =811.279    grad(E)=61.774     E(BOND)=230.991    E(ANGL)=350.247    |
 | E(IMPR)=84.367     E(VDW )=53.228     E(CDIH)=68.328     E(NOE )=24.118     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1603.582        E(kin)=812.258       temperature=1013.003   |
 | Etotal =791.324    grad(E)=61.171     E(BOND)=210.495    E(ANGL)=343.379    |
 | E(IMPR)=95.209     E(VDW )=57.128     E(CDIH)=67.484     E(NOE )=17.628     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1580.818        E(kin)=800.291       temperature=998.079    |
 | Etotal =780.527    grad(E)=58.589     E(BOND)=201.582    E(ANGL)=334.158    |
 | E(IMPR)=84.947     E(VDW )=58.908     E(CDIH)=79.641     E(NOE )=21.291     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1577.914        E(kin)=836.280       temperature=1042.962   |
 | Etotal =741.634    grad(E)=57.560     E(BOND)=217.608    E(ANGL)=287.989    |
 | E(IMPR)=90.828     E(VDW )=55.131     E(CDIH)=63.566     E(NOE )=26.513     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1523.490        E(kin)=813.120       temperature=1014.078   |
 | Etotal =710.370    grad(E)=55.320     E(BOND)=197.655    E(ANGL)=310.976    |
 | E(IMPR)=79.786     E(VDW )=48.741     E(CDIH)=43.556     E(NOE )=29.655     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1519.751        E(kin)=796.578       temperature=993.448    |
 | Etotal =723.172    grad(E)=55.401     E(BOND)=181.862    E(ANGL)=348.034    |
 | E(IMPR)=97.925     E(VDW )=41.325     E(CDIH)=44.629     E(NOE )=9.397      |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1530.578        E(kin)=814.740       temperature=1016.099   |
 | Etotal =715.838    grad(E)=57.150     E(BOND)=200.902    E(ANGL)=340.812    |
 | E(IMPR)=85.126     E(VDW )=35.005     E(CDIH)=42.573     E(NOE )=11.420     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1517.869        E(kin)=779.571       temperature=972.238    |
 | Etotal =738.298    grad(E)=56.588     E(BOND)=198.939    E(ANGL)=352.670    |
 | E(IMPR)=97.064     E(VDW )=34.076     E(CDIH)=41.343     E(NOE )=14.205     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1522.553        E(kin)=816.949       temperature=1018.854   |
 | Etotal =705.604    grad(E)=55.705     E(BOND)=196.538    E(ANGL)=335.299    |
 | E(IMPR)=75.782     E(VDW )=34.192     E(CDIH)=38.647     E(NOE )=25.146     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1558.261        E(kin)=798.416       temperature=995.741    |
 | Etotal =759.844    grad(E)=58.369     E(BOND)=190.457    E(ANGL)=395.327    |
 | E(IMPR)=83.785     E(VDW )=31.195     E(CDIH)=40.818     E(NOE )=18.263     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1548.857        E(kin)=762.691       temperature=951.186    |
 | Etotal =786.166    grad(E)=60.083     E(BOND)=203.795    E(ANGL)=398.269    |
 | E(IMPR)=89.134     E(VDW )=28.683     E(CDIH)=40.551     E(NOE )=25.735     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1553.682        E(kin)=819.287       temperature=1021.770   |
 | Etotal =734.395    grad(E)=55.607     E(BOND)=202.230    E(ANGL)=361.957    |
 | E(IMPR)=78.447     E(VDW )=27.290     E(CDIH)=41.493     E(NOE )=22.978     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1544.279        E(kin)=803.780       temperature=1002.430   |
 | Etotal =740.500    grad(E)=58.700     E(BOND)=230.727    E(ANGL)=330.421    |
 | E(IMPR)=87.314     E(VDW )=25.777     E(CDIH)=41.627     E(NOE )=24.634     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1543.090        E(kin)=841.226       temperature=1049.130   |
 | Etotal =701.864    grad(E)=56.993     E(BOND)=212.867    E(ANGL)=333.182    |
 | E(IMPR)=72.345     E(VDW )=24.840     E(CDIH)=40.625     E(NOE )=18.005     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1564.170        E(kin)=817.037       temperature=1018.963   |
 | Etotal =747.133    grad(E)=57.713     E(BOND)=204.657    E(ANGL)=362.842    |
 | E(IMPR)=82.183     E(VDW )=23.688     E(CDIH)=48.690     E(NOE )=25.073     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1571.515        E(kin)=842.184       temperature=1050.325   |
 | Etotal =729.331    grad(E)=56.470     E(BOND)=209.565    E(ANGL)=311.022    |
 | E(IMPR)=93.760     E(VDW )=24.424     E(CDIH)=49.910     E(NOE )=40.650     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1536.203        E(kin)=789.139       temperature=984.170    |
 | Etotal =747.064    grad(E)=60.157     E(BOND)=227.254    E(ANGL)=374.310    |
 | E(IMPR)=72.382     E(VDW )=22.605     E(CDIH)=37.912     E(NOE )=12.601     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1551.534        E(kin)=799.485       temperature=997.074    |
 | Etotal =752.049    grad(E)=60.102     E(BOND)=246.558    E(ANGL)=344.675    |
 | E(IMPR)=81.672     E(VDW )=22.276     E(CDIH)=41.997     E(NOE )=14.872     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1543.813        E(kin)=801.756       temperature=999.905    |
 | Etotal =742.057    grad(E)=56.058     E(BOND)=234.474    E(ANGL)=357.883    |
 | E(IMPR)=77.732     E(VDW )=19.745     E(CDIH)=34.049     E(NOE )=18.173     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1563.500        E(kin)=813.906       temperature=1015.059   |
 | Etotal =749.593    grad(E)=60.235     E(BOND)=208.491    E(ANGL)=388.661    |
 | E(IMPR)=74.983     E(VDW )=20.364     E(CDIH)=40.191     E(NOE )=16.903     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1548.907        E(kin)=834.910       temperature=1041.253   |
 | Etotal =713.997    grad(E)=57.550     E(BOND)=218.304    E(ANGL)=337.359    |
 | E(IMPR)=73.676     E(VDW )=20.524     E(CDIH)=42.179     E(NOE )=21.955     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1543.966        E(kin)=784.749       temperature=978.696    |
 | Etotal =759.216    grad(E)=60.713     E(BOND)=231.349    E(ANGL)=356.252    |
 | E(IMPR)=85.860     E(VDW )=20.239     E(CDIH)=41.904     E(NOE )=23.612     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1529.371        E(kin)=794.219       temperature=990.506    |
 | Etotal =735.152    grad(E)=58.583     E(BOND)=210.193    E(ANGL)=352.235    |
 | E(IMPR)=85.354     E(VDW )=20.920     E(CDIH)=49.801     E(NOE )=16.649     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1599.756        E(kin)=843.798       temperature=1052.338   |
 | Etotal =755.958    grad(E)=57.592     E(BOND)=221.005    E(ANGL)=337.934    |
 | E(IMPR)=91.309     E(VDW )=18.463     E(CDIH)=65.156     E(NOE )=22.090     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1560.547        E(kin)=855.222       temperature=1066.586   |
 | Etotal =705.325    grad(E)=56.890     E(BOND)=200.895    E(ANGL)=334.193    |
 | E(IMPR)=73.829     E(VDW )=19.123     E(CDIH)=57.554     E(NOE )=19.731     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1578.178        E(kin)=793.597       temperature=989.731    |
 | Etotal =784.581    grad(E)=60.114     E(BOND)=215.928    E(ANGL)=406.840    |
 | E(IMPR)=66.343     E(VDW )=17.838     E(CDIH)=58.550     E(NOE )=19.082     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1583.917        E(kin)=829.315       temperature=1034.276   |
 | Etotal =754.602    grad(E)=57.843     E(BOND)=209.815    E(ANGL)=370.695    |
 | E(IMPR)=86.359     E(VDW )=16.299     E(CDIH)=50.929     E(NOE )=20.506     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1563.606        E(kin)=795.619       temperature=992.252    |
 | Etotal =767.986    grad(E)=57.279     E(BOND)=218.018    E(ANGL)=372.010    |
 | E(IMPR)=96.713     E(VDW )=17.042     E(CDIH)=45.018     E(NOE )=19.187     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1592.992        E(kin)=821.503       temperature=1024.533   |
 | Etotal =771.489    grad(E)=59.356     E(BOND)=219.028    E(ANGL)=380.520    |
 | E(IMPR)=87.174     E(VDW )=17.389     E(CDIH)=41.938     E(NOE )=25.440     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1616.893        E(kin)=803.173       temperature=1001.673   |
 | Etotal =813.720    grad(E)=57.606     E(BOND)=215.058    E(ANGL)=368.871    |
 | E(IMPR)=115.279    E(VDW )=20.293     E(CDIH)=47.500     E(NOE )=46.718     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1611.221        E(kin)=822.150       temperature=1025.340   |
 | Etotal =789.071    grad(E)=58.316     E(BOND)=226.817    E(ANGL)=391.625    |
 | E(IMPR)=68.369     E(VDW )=21.139     E(CDIH)=53.130     E(NOE )=27.991     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1590.758        E(kin)=790.420       temperature=985.769    |
 | Etotal =800.337    grad(E)=57.538     E(BOND)=231.457    E(ANGL)=385.497    |
 | E(IMPR)=77.661     E(VDW )=23.377     E(CDIH)=58.603     E(NOE )=23.743     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1568.340        E(kin)=791.781       temperature=987.466    |
 | Etotal =776.558    grad(E)=59.705     E(BOND)=236.796    E(ANGL)=336.061    |
 | E(IMPR)=95.794     E(VDW )=23.869     E(CDIH)=44.911     E(NOE )=39.128     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1551.657        E(kin)=787.838       temperature=982.548    |
 | Etotal =763.818    grad(E)=58.453     E(BOND)=233.536    E(ANGL)=348.629    |
 | E(IMPR)=83.152     E(VDW )=29.028     E(CDIH)=45.239     E(NOE )=24.234     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1557.249        E(kin)=779.324       temperature=971.930    |
 | Etotal =777.925    grad(E)=57.818     E(BOND)=234.697    E(ANGL)=381.359    |
 | E(IMPR)=76.875     E(VDW )=30.528     E(CDIH)=29.277     E(NOE )=25.190     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1539.058        E(kin)=823.277       temperature=1026.746   |
 | Etotal =715.781    grad(E)=56.548     E(BOND)=201.023    E(ANGL)=346.677    |
 | E(IMPR)=76.814     E(VDW )=31.980     E(CDIH)=29.163     E(NOE )=30.122     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1545.724        E(kin)=796.156       temperature=992.922    |
 | Etotal =749.567    grad(E)=57.908     E(BOND)=206.164    E(ANGL)=390.890    |
 | E(IMPR)=80.152     E(VDW )=31.620     E(CDIH)=18.349     E(NOE )=22.393     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1545.913        E(kin)=823.890       temperature=1027.510   |
 | Etotal =722.023    grad(E)=58.563     E(BOND)=228.387    E(ANGL)=346.372    |
 | E(IMPR)=73.997     E(VDW )=32.820     E(CDIH)=17.657     E(NOE )=22.790     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1569.926        E(kin)=808.451       temperature=1008.255   |
 | Etotal =761.475    grad(E)=59.346     E(BOND)=236.305    E(ANGL)=370.946    |
 | E(IMPR)=72.134     E(VDW )=34.059     E(CDIH)=21.505     E(NOE )=26.526     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1569.419        E(kin)=815.091       temperature=1016.537   |
 | Etotal =754.328    grad(E)=58.260     E(BOND)=194.004    E(ANGL)=402.865    |
 | E(IMPR)=73.626     E(VDW )=30.960     E(CDIH)=26.406     E(NOE )=26.467     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1586.732        E(kin)=810.848       temperature=1011.245   |
 | Etotal =775.884    grad(E)=61.134     E(BOND)=243.804    E(ANGL)=387.894    |
 | E(IMPR)=73.911     E(VDW )=30.061     E(CDIH)=24.522     E(NOE )=15.692     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1585.421        E(kin)=784.488       temperature=978.370    |
 | Etotal =800.933    grad(E)=61.961     E(BOND)=230.594    E(ANGL)=405.121    |
 | E(IMPR)=82.959     E(VDW )=32.637     E(CDIH)=19.096     E(NOE )=30.526     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1560.684        E(kin)=822.324       temperature=1025.557   |
 | Etotal =738.360    grad(E)=59.836     E(BOND)=236.849    E(ANGL)=340.317    |
 | E(IMPR)=83.679     E(VDW )=33.178     E(CDIH)=22.130     E(NOE )=22.207     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1538.873        E(kin)=804.630       temperature=1003.490   |
 | Etotal =734.243    grad(E)=61.411     E(BOND)=214.811    E(ANGL)=373.297    |
 | E(IMPR)=79.196     E(VDW )=32.442     E(CDIH)=17.967     E(NOE )=16.530     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1546.132        E(kin)=778.500       temperature=970.902    |
 | Etotal =767.632    grad(E)=62.021     E(BOND)=252.887    E(ANGL)=355.516    |
 | E(IMPR)=81.845     E(VDW )=32.847     E(CDIH)=26.326     E(NOE )=18.211     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1571.952        E(kin)=817.405       temperature=1019.422   |
 | Etotal =754.547    grad(E)=60.884     E(BOND)=239.355    E(ANGL)=339.472    |
 | E(IMPR)=95.396     E(VDW )=31.296     E(CDIH)=21.978     E(NOE )=27.051     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1612.192        E(kin)=814.713       temperature=1016.065   |
 | Etotal =797.479    grad(E)=62.855     E(BOND)=247.434    E(ANGL)=372.255    |
 | E(IMPR)=91.564     E(VDW )=30.608     E(CDIH)=25.588     E(NOE )=30.030     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1580.554        E(kin)=804.130       temperature=1002.867   |
 | Etotal =776.423    grad(E)=59.974     E(BOND)=214.820    E(ANGL)=405.419    |
 | E(IMPR)=76.232     E(VDW )=28.965     E(CDIH)=26.733     E(NOE )=24.254     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1590.545        E(kin)=816.533       temperature=1018.335   |
 | Etotal =774.011    grad(E)=62.830     E(BOND)=211.130    E(ANGL)=399.790    |
 | E(IMPR)=77.401     E(VDW )=28.762     E(CDIH)=25.209     E(NOE )=31.719     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1572.771        E(kin)=752.640       temperature=938.651    |
 | Etotal =820.131    grad(E)=64.936     E(BOND)=255.414    E(ANGL)=395.314    |
 | E(IMPR)=95.672     E(VDW )=25.468     E(CDIH)=30.199     E(NOE )=18.064     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1612.950        E(kin)=781.118       temperature=974.167    |
 | Etotal =831.832    grad(E)=62.998     E(BOND)=243.634    E(ANGL)=424.067    |
 | E(IMPR)=78.058     E(VDW )=25.149     E(CDIH)=33.019     E(NOE )=27.904     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1572.224        E(kin)=802.476       temperature=1000.804   |
 | Etotal =769.748    grad(E)=63.669     E(BOND)=272.447    E(ANGL)=335.550    |
 | E(IMPR)=93.506     E(VDW )=22.833     E(CDIH)=25.576     E(NOE )=19.836     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1571.464        E(kin)=809.109       temperature=1009.076   |
 | Etotal =762.355    grad(E)=61.983     E(BOND)=238.984    E(ANGL)=357.039    |
 | E(IMPR)=94.186     E(VDW )=23.257     E(CDIH)=26.526     E(NOE )=22.363     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1578.320        E(kin)=772.486       temperature=963.402    |
 | Etotal =805.834    grad(E)=64.212     E(BOND)=278.204    E(ANGL)=376.760    |
 | E(IMPR)=76.352     E(VDW )=25.261     E(CDIH)=26.257     E(NOE )=23.000     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1588.482        E(kin)=788.116       temperature=982.894    |
 | Etotal =800.366    grad(E)=63.346     E(BOND)=256.894    E(ANGL)=391.042    |
 | E(IMPR)=75.602     E(VDW )=28.552     E(CDIH)=26.414     E(NOE )=21.862     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1591.226        E(kin)=812.315       temperature=1013.074   |
 | Etotal =778.912    grad(E)=60.905     E(BOND)=240.143    E(ANGL)=387.775    |
 | E(IMPR)=68.674     E(VDW )=32.861     E(CDIH)=34.179     E(NOE )=15.280     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1593.720        E(kin)=773.429       temperature=964.578    |
 | Etotal =820.291    grad(E)=64.048     E(BOND)=241.084    E(ANGL)=389.154    |
 | E(IMPR)=90.669     E(VDW )=36.125     E(CDIH)=44.794     E(NOE )=18.465     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1614.567        E(kin)=766.866       temperature=956.392    |
 | Etotal =847.701    grad(E)=66.315     E(BOND)=253.663    E(ANGL)=414.649    |
 | E(IMPR)=74.060     E(VDW )=36.205     E(CDIH)=39.029     E(NOE )=30.095     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1625.234        E(kin)=788.867       temperature=983.832    |
 | Etotal =836.366    grad(E)=64.547     E(BOND)=262.425    E(ANGL)=418.944    |
 | E(IMPR)=63.436     E(VDW )=35.890     E(CDIH)=40.202     E(NOE )=15.470     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1601.474        E(kin)=794.349       temperature=990.668    |
 | Etotal =807.125    grad(E)=64.900     E(BOND)=262.364    E(ANGL)=385.497    |
 | E(IMPR)=81.354     E(VDW )=31.889     E(CDIH)=30.217     E(NOE )=15.804     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1569.319        E(kin)=811.581       temperature=1012.159   |
 | Etotal =757.738    grad(E)=63.138     E(BOND)=255.485    E(ANGL)=348.807    |
 | E(IMPR)=84.019     E(VDW )=29.440     E(CDIH)=22.866     E(NOE )=17.121     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1588.473        E(kin)=825.746       temperature=1029.824   |
 | Etotal =762.727    grad(E)=62.406     E(BOND)=230.586    E(ANGL)=378.624    |
 | E(IMPR)=95.276     E(VDW )=28.327     E(CDIH)=19.017     E(NOE )=10.896     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1574.165        E(kin)=820.607       temperature=1023.415   |
 | Etotal =753.558    grad(E)=62.721     E(BOND)=252.853    E(ANGL)=355.340    |
 | E(IMPR)=73.272     E(VDW )=26.457     E(CDIH)=23.645     E(NOE )=21.991     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1597.832        E(kin)=793.379       temperature=989.458    |
 | Etotal =804.454    grad(E)=63.415     E(BOND)=263.547    E(ANGL)=393.547    |
 | E(IMPR)=74.889     E(VDW )=26.814     E(CDIH)=29.870     E(NOE )=15.788     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1578.713        E(kin)=800.067       temperature=997.800    |
 | Etotal =778.646    grad(E)=62.042     E(BOND)=252.563    E(ANGL)=349.539    |
 | E(IMPR)=95.152     E(VDW )=25.495     E(CDIH)=37.917     E(NOE )=17.979     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1574.277        E(kin)=782.583       temperature=975.994    |
 | Etotal =791.694    grad(E)=61.246     E(BOND)=249.821    E(ANGL)=379.155    |
 | E(IMPR)=90.547     E(VDW )=24.242     E(CDIH)=34.135     E(NOE )=13.794     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1580.935        E(kin)=835.158       temperature=1041.563   |
 | Etotal =745.777    grad(E)=64.426     E(BOND)=257.992    E(ANGL)=351.582    |
 | E(IMPR)=70.025     E(VDW )=22.185     E(CDIH)=28.523     E(NOE )=15.470     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1567.886        E(kin)=832.725       temperature=1038.529   |
 | Etotal =735.161    grad(E)=62.064     E(BOND)=272.980    E(ANGL)=334.263    |
 | E(IMPR)=64.896     E(VDW )=18.232     E(CDIH)=29.664     E(NOE )=15.128     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1571.828        E(kin)=810.852       temperature=1011.250   |
 | Etotal =760.976    grad(E)=59.367     E(BOND)=254.168    E(ANGL)=377.809    |
 | E(IMPR)=71.198     E(VDW )=17.592     E(CDIH)=24.088     E(NOE )=16.120     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1582.267        E(kin)=827.609       temperature=1032.148   |
 | Etotal =754.658    grad(E)=60.735     E(BOND)=215.211    E(ANGL)=386.914    |
 | E(IMPR)=100.290    E(VDW )=18.247     E(CDIH)=21.714     E(NOE )=12.282     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1562.425        E(kin)=791.687       temperature=987.348    |
 | Etotal =770.738    grad(E)=63.503     E(BOND)=252.645    E(ANGL)=361.670    |
 | E(IMPR)=88.842     E(VDW )=19.787     E(CDIH)=33.723     E(NOE )=14.072     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1584.855        E(kin)=807.768       temperature=1007.404   |
 | Etotal =777.087    grad(E)=65.253     E(BOND)=269.928    E(ANGL)=347.384    |
 | E(IMPR)=75.695     E(VDW )=18.760     E(CDIH)=46.467     E(NOE )=18.852     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1563.266        E(kin)=765.713       temperature=954.955    |
 | Etotal =797.553    grad(E)=65.391     E(BOND)=256.034    E(ANGL)=369.957    |
 | E(IMPR)=86.209     E(VDW )=18.404     E(CDIH)=39.164     E(NOE )=27.786     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1555.589        E(kin)=824.254       temperature=1027.964   |
 | Etotal =731.335    grad(E)=64.351     E(BOND)=252.384    E(ANGL)=348.793    |
 | E(IMPR)=64.551     E(VDW )=16.863     E(CDIH)=30.475     E(NOE )=18.269     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1557.394        E(kin)=815.867       temperature=1017.504   |
 | Etotal =741.528    grad(E)=61.755     E(BOND)=233.999    E(ANGL)=378.154    |
 | E(IMPR)=66.239     E(VDW )=16.382     E(CDIH)=35.367     E(NOE )=11.387     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1564.590        E(kin)=771.277       temperature=961.894    |
 | Etotal =793.313    grad(E)=62.420     E(BOND)=256.579    E(ANGL)=372.821    |
 | E(IMPR)=93.691     E(VDW )=19.003     E(CDIH)=35.546     E(NOE )=15.674     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1568.754        E(kin)=820.544       temperature=1023.337   |
 | Etotal =748.210    grad(E)=61.710     E(BOND)=259.240    E(ANGL)=331.685    |
 | E(IMPR)=72.734     E(VDW )=19.996     E(CDIH)=46.230     E(NOE )=18.325     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1567.006        E(kin)=800.854       temperature=998.780    |
 | Etotal =766.152    grad(E)=60.266     E(BOND)=245.539    E(ANGL)=352.845    |
 | E(IMPR)=76.729     E(VDW )=20.382     E(CDIH)=48.736     E(NOE )=21.921     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1579.592        E(kin)=826.231       temperature=1030.430   |
 | Etotal =753.361    grad(E)=62.493     E(BOND)=262.659    E(ANGL)=338.092    |
 | E(IMPR)=71.958     E(VDW )=19.835     E(CDIH)=48.917     E(NOE )=11.900     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1590.670        E(kin)=829.782       temperature=1034.859   |
 | Etotal =760.888    grad(E)=61.381     E(BOND)=251.594    E(ANGL)=355.804    |
 | E(IMPR)=74.304     E(VDW )=18.967     E(CDIH)=45.702     E(NOE )=14.516     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1563.520        E(kin)=820.949       temperature=1023.843   |
 | Etotal =742.570    grad(E)=60.592     E(BOND)=236.904    E(ANGL)=361.666    |
 | E(IMPR)=63.995     E(VDW )=24.036     E(CDIH)=38.280     E(NOE )=17.690     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1559.627        E(kin)=751.876       temperature=937.699    |
 | Etotal =807.751    grad(E)=64.359     E(BOND)=273.363    E(ANGL)=395.577    |
 | E(IMPR)=67.166     E(VDW )=27.297     E(CDIH)=30.484     E(NOE )=13.864     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1596.149        E(kin)=803.317       temperature=1001.853   |
 | Etotal =792.832    grad(E)=65.505     E(BOND)=259.717    E(ANGL)=376.359    |
 | E(IMPR)=81.812     E(VDW )=32.538     E(CDIH)=28.863     E(NOE )=13.542     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1574.107        E(kin)=781.414       temperature=974.536    |
 | Etotal =792.693    grad(E)=65.651     E(BOND)=256.489    E(ANGL)=378.366    |
 | E(IMPR)=69.027     E(VDW )=35.842     E(CDIH)=41.567     E(NOE )=11.403     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1574.177        E(kin)=800.376       temperature=998.184    |
 | Etotal =773.801    grad(E)=64.737     E(BOND)=238.305    E(ANGL)=348.659    |
 | E(IMPR)=97.199     E(VDW )=34.967     E(CDIH)=35.843     E(NOE )=18.827     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1604.171        E(kin)=767.711       temperature=957.447    |
 | Etotal =836.459    grad(E)=64.853     E(BOND)=245.643    E(ANGL)=421.246    |
 | E(IMPR)=91.144     E(VDW )=36.259     E(CDIH)=31.774     E(NOE )=10.393     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1615.409        E(kin)=793.929       temperature=990.144    |
 | Etotal =821.480    grad(E)=64.380     E(BOND)=280.695    E(ANGL)=380.398    |
 | E(IMPR)=69.785     E(VDW )=37.765     E(CDIH)=39.662     E(NOE )=13.175     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1603.505        E(kin)=811.881       temperature=1012.533   |
 | Etotal =791.624    grad(E)=65.837     E(BOND)=267.569    E(ANGL)=360.385    |
 | E(IMPR)=61.608     E(VDW )=38.352     E(CDIH)=43.292     E(NOE )=20.418     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1648.263        E(kin)=799.333       temperature=996.884    |
 | Etotal =848.930    grad(E)=66.150     E(BOND)=263.440    E(ANGL)=391.127    |
 | E(IMPR)=85.424     E(VDW )=39.226     E(CDIH)=47.690     E(NOE )=22.023     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1634.001        E(kin)=826.925       temperature=1031.296   |
 | Etotal =807.076    grad(E)=64.346     E(BOND)=271.963    E(ANGL)=359.287    |
 | E(IMPR)=74.725     E(VDW )=40.313     E(CDIH)=44.794     E(NOE )=15.993     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1617.812        E(kin)=834.916       temperature=1041.262   |
 | Etotal =782.896    grad(E)=61.514     E(BOND)=231.776    E(ANGL)=381.422    |
 | E(IMPR)=70.890     E(VDW )=37.961     E(CDIH)=48.354     E(NOE )=12.493     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1608.905        E(kin)=793.035       temperature=989.029    |
 | Etotal =815.871    grad(E)=61.203     E(BOND)=234.994    E(ANGL)=406.928    |
 | E(IMPR)=64.884     E(VDW )=37.323     E(CDIH)=50.808     E(NOE )=20.933     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1620.051        E(kin)=807.216       temperature=1006.716   |
 | Etotal =812.835    grad(E)=62.408     E(BOND)=243.459    E(ANGL)=372.975    |
 | E(IMPR)=73.839     E(VDW )=36.790     E(CDIH)=59.157     E(NOE )=26.615     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1644.705        E(kin)=803.419       temperature=1001.979   |
 | Etotal =841.286    grad(E)=62.879     E(BOND)=274.417    E(ANGL)=374.481    |
 | E(IMPR)=75.920     E(VDW )=34.147     E(CDIH)=64.717     E(NOE )=17.604     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1624.696        E(kin)=780.594       temperature=973.514    |
 | Etotal =844.102    grad(E)=65.302     E(BOND)=254.788    E(ANGL)=428.778    |
 | E(IMPR)=60.083     E(VDW )=34.437     E(CDIH)=55.597     E(NOE )=10.420     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1634.413        E(kin)=800.521       temperature=998.366    |
 | Etotal =833.892    grad(E)=66.412     E(BOND)=295.574    E(ANGL)=381.292    |
 | E(IMPR)=68.101     E(VDW )=32.039     E(CDIH)=47.283     E(NOE )=9.603      |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1610.532        E(kin)=821.863       temperature=1024.982   |
 | Etotal =788.670    grad(E)=63.364     E(BOND)=249.588    E(ANGL)=381.857    |
 | E(IMPR)=71.703     E(VDW )=28.516     E(CDIH)=49.373     E(NOE )=7.633      |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1598.497        E(kin)=825.546       temperature=1029.575   |
 | Etotal =772.951    grad(E)=62.252     E(BOND)=229.061    E(ANGL)=376.258    |
 | E(IMPR)=84.707     E(VDW )=23.679     E(CDIH)=44.029     E(NOE )=15.218     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1612.237        E(kin)=790.901       temperature=986.368    |
 | Etotal =821.336    grad(E)=63.455     E(BOND)=254.993    E(ANGL)=420.167    |
 | E(IMPR)=66.961     E(VDW )=20.405     E(CDIH)=46.824     E(NOE )=11.985     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1587.295        E(kin)=791.900       temperature=987.614    |
 | Etotal =795.395    grad(E)=66.197     E(BOND)=283.903    E(ANGL)=366.038    |
 | E(IMPR)=75.138     E(VDW )=17.233     E(CDIH)=32.003     E(NOE )=21.081     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1582.575        E(kin)=815.567       temperature=1017.130   |
 | Etotal =767.008    grad(E)=60.478     E(BOND)=254.785    E(ANGL)=375.619    |
 | E(IMPR)=76.307     E(VDW )=15.358     E(CDIH)=33.321     E(NOE )=11.618     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1588.939        E(kin)=767.123       temperature=956.714    |
 | Etotal =821.816    grad(E)=66.210     E(BOND)=276.821    E(ANGL)=405.019    |
 | E(IMPR)=85.202     E(VDW )=16.241     E(CDIH)=25.801     E(NOE )=12.732     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1550.973        E(kin)=816.019       temperature=1017.694   |
 | Etotal =734.954    grad(E)=62.289     E(BOND)=238.951    E(ANGL)=366.589    |
 | E(IMPR)=70.894     E(VDW )=19.386     E(CDIH)=31.969     E(NOE )=7.166      |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1582.530        E(kin)=795.989       temperature=992.713    |
 | Etotal =786.541    grad(E)=65.852     E(BOND)=252.939    E(ANGL)=363.726    |
 | E(IMPR)=81.280     E(VDW )=20.425     E(CDIH)=45.055     E(NOE )=23.116     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1595.980        E(kin)=808.699       temperature=1008.565   |
 | Etotal =787.281    grad(E)=65.501     E(BOND)=249.048    E(ANGL)=377.223    |
 | E(IMPR)=90.182     E(VDW )=19.536     E(CDIH)=37.824     E(NOE )=13.468     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1575.760        E(kin)=821.274       temperature=1024.248   |
 | Etotal =754.486    grad(E)=63.478     E(BOND)=242.052    E(ANGL)=344.575    |
 | E(IMPR)=101.919    E(VDW )=19.212     E(CDIH)=32.833     E(NOE )=13.895     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1590.874        E(kin)=820.032       temperature=1022.698   |
 | Etotal =770.842    grad(E)=63.899     E(BOND)=258.808    E(ANGL)=374.902    |
 | E(IMPR)=71.603     E(VDW )=19.667     E(CDIH)=35.389     E(NOE )=10.473     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1580.462        E(kin)=761.173       temperature=949.293    |
 | Etotal =819.289    grad(E)=67.263     E(BOND)=287.623    E(ANGL)=392.422    |
 | E(IMPR)=71.082     E(VDW )=20.262     E(CDIH)=28.285     E(NOE )=19.615     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1596.663        E(kin)=815.801       temperature=1017.421   |
 | Etotal =780.862    grad(E)=64.097     E(BOND)=283.387    E(ANGL)=346.038    |
 | E(IMPR)=74.176     E(VDW )=21.159     E(CDIH)=38.189     E(NOE )=17.913     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1615.226        E(kin)=840.833       temperature=1048.640   |
 | Etotal =774.394    grad(E)=62.730     E(BOND)=230.606    E(ANGL)=377.755    |
 | E(IMPR)=84.910     E(VDW )=20.833     E(CDIH)=39.321     E(NOE )=20.968     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1585.193        E(kin)=779.577       temperature=972.245    |
 | Etotal =805.615    grad(E)=66.553     E(BOND)=275.676    E(ANGL)=381.222    |
 | E(IMPR)=83.579     E(VDW )=20.622     E(CDIH)=28.778     E(NOE )=15.738     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1566.186        E(kin)=812.117       temperature=1012.827   |
 | Etotal =754.069    grad(E)=62.564     E(BOND)=262.933    E(ANGL)=351.098    |
 | E(IMPR)=70.001     E(VDW )=19.605     E(CDIH)=28.372     E(NOE )=22.060     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1586.673        E(kin)=807.898       temperature=1007.566   |
 | Etotal =778.775    grad(E)=62.956     E(BOND)=266.901    E(ANGL)=379.211    |
 | E(IMPR)=62.865     E(VDW )=21.127     E(CDIH)=33.313     E(NOE )=15.358     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1567.358        E(kin)=814.626       temperature=1015.956   |
 | Etotal =752.732    grad(E)=61.413     E(BOND)=250.156    E(ANGL)=355.484    |
 | E(IMPR)=70.350     E(VDW )=20.553     E(CDIH)=25.267     E(NOE )=30.922     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1585.429        E(kin)=832.601       temperature=1038.373   |
 | Etotal =752.829    grad(E)=63.738     E(BOND)=249.025    E(ANGL)=355.588    |
 | E(IMPR)=66.472     E(VDW )=20.467     E(CDIH)=24.965     E(NOE )=36.312     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1598.181        E(kin)=761.278       temperature=949.424    |
 | Etotal =836.903    grad(E)=67.925     E(BOND)=282.208    E(ANGL)=405.409    |
 | E(IMPR)=64.279     E(VDW )=20.082     E(CDIH)=24.441     E(NOE )=40.483     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1589.020        E(kin)=794.858       temperature=991.303    |
 | Etotal =794.162    grad(E)=65.558     E(BOND)=278.327    E(ANGL)=366.171    |
 | E(IMPR)=75.212     E(VDW )=19.587     E(CDIH)=25.762     E(NOE )=29.104     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1586.958        E(kin)=790.610       temperature=986.005    |
 | Etotal =796.348    grad(E)=66.814     E(BOND)=273.648    E(ANGL)=376.162    |
 | E(IMPR)=74.395     E(VDW )=20.041     E(CDIH)=24.515     E(NOE )=27.587     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1587.237        E(kin)=765.270       temperature=954.403    |
 | Etotal =821.966    grad(E)=67.520     E(BOND)=274.948    E(ANGL)=390.253    |
 | E(IMPR)=91.905     E(VDW )=20.605     E(CDIH)=28.585     E(NOE )=15.670     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1587.319        E(kin)=828.224       temperature=1032.915   |
 | Etotal =759.095    grad(E)=64.012     E(BOND)=233.816    E(ANGL)=390.415    |
 | E(IMPR)=73.565     E(VDW )=19.711     E(CDIH)=25.896     E(NOE )=15.693     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1604.683        E(kin)=820.504       temperature=1023.287   |
 | Etotal =784.179    grad(E)=63.376     E(BOND)=245.098    E(ANGL)=393.789    |
 | E(IMPR)=80.322     E(VDW )=20.667     E(CDIH)=31.021     E(NOE )=13.282     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1571.109        E(kin)=816.356       temperature=1018.114   |
 | Etotal =754.753    grad(E)=64.232     E(BOND)=251.066    E(ANGL)=356.565    |
 | E(IMPR)=67.350     E(VDW )=20.759     E(CDIH)=25.944     E(NOE )=33.068     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1576.567        E(kin)=788.386       temperature=983.232    |
 | Etotal =788.181    grad(E)=66.718     E(BOND)=271.828    E(ANGL)=371.863    |
 | E(IMPR)=70.938     E(VDW )=19.767     E(CDIH)=29.456     E(NOE )=24.330     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1566.408        E(kin)=833.969       temperature=1040.080   |
 | Etotal =732.439    grad(E)=61.961     E(BOND)=213.189    E(ANGL)=379.134    |
 | E(IMPR)=70.743     E(VDW )=22.458     E(CDIH)=27.263     E(NOE )=19.653     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1570.726        E(kin)=851.796       temperature=1062.312   |
 | Etotal =718.930    grad(E)=62.477     E(BOND)=238.956    E(ANGL)=348.053    |
 | E(IMPR)=66.894     E(VDW )=21.072     E(CDIH)=26.116     E(NOE )=17.840     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1574.107        E(kin)=780.862       temperature=973.848    |
 | Etotal =793.245    grad(E)=66.976     E(BOND)=271.669    E(ANGL)=381.826    |
 | E(IMPR)=76.866     E(VDW )=20.941     E(CDIH)=23.955     E(NOE )=17.988     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1574.735        E(kin)=795.369       temperature=991.941    |
 | Etotal =779.365    grad(E)=65.715     E(BOND)=244.329    E(ANGL)=377.520    |
 | E(IMPR)=80.873     E(VDW )=21.018     E(CDIH)=25.327     E(NOE )=30.298     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1567.692        E(kin)=782.080       temperature=975.366    |
 | Etotal =785.612    grad(E)=66.517     E(BOND)=266.321    E(ANGL)=361.242    |
 | E(IMPR)=86.620     E(VDW )=18.962     E(CDIH)=27.123     E(NOE )=25.344     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1558.062        E(kin)=778.058       temperature=970.351    |
 | Etotal =780.004    grad(E)=65.867     E(BOND)=247.592    E(ANGL)=392.193    |
 | E(IMPR)=64.335     E(VDW )=19.269     E(CDIH)=32.261     E(NOE )=24.353     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1586.634        E(kin)=780.289       temperature=973.134    |
 | Etotal =806.345    grad(E)=65.382     E(BOND)=247.532    E(ANGL)=433.562    |
 | E(IMPR)=63.338     E(VDW )=21.198     E(CDIH)=26.140     E(NOE )=14.574     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1565.868        E(kin)=826.784       temperature=1031.119   |
 | Etotal =739.084    grad(E)=63.534     E(BOND)=209.866    E(ANGL)=386.175    |
 | E(IMPR)=75.572     E(VDW )=22.517     E(CDIH)=25.294     E(NOE )=19.660     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1567.861        E(kin)=815.055       temperature=1016.491   |
 | Etotal =752.806    grad(E)=63.097     E(BOND)=255.199    E(ANGL)=348.243    |
 | E(IMPR)=78.856     E(VDW )=22.431     E(CDIH)=28.367     E(NOE )=19.709     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1565.875        E(kin)=824.600       temperature=1028.396   |
 | Etotal =741.274    grad(E)=63.550     E(BOND)=265.499    E(ANGL)=318.953    |
 | E(IMPR)=79.022     E(VDW )=22.251     E(CDIH)=30.925     E(NOE )=24.624     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1599.280        E(kin)=792.993       temperature=988.977    |
 | Etotal =806.287    grad(E)=63.061     E(BOND)=287.996    E(ANGL)=352.696    |
 | E(IMPR)=92.414     E(VDW )=20.521     E(CDIH)=33.399     E(NOE )=19.260     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1577.941        E(kin)=844.874       temperature=1053.680   |
 | Etotal =733.067    grad(E)=62.084     E(BOND)=245.856    E(ANGL)=334.186    |
 | E(IMPR)=85.806     E(VDW )=21.104     E(CDIH)=28.665     E(NOE )=17.450     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1568.013        E(kin)=774.453       temperature=965.855    |
 | Etotal =793.561    grad(E)=66.217     E(BOND)=283.208    E(ANGL)=367.210    |
 | E(IMPR)=78.414     E(VDW )=23.220     E(CDIH)=26.834     E(NOE )=14.674     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1593.991        E(kin)=792.213       temperature=988.004    |
 | Etotal =801.778    grad(E)=64.936     E(BOND)=257.926    E(ANGL)=374.829    |
 | E(IMPR)=86.198     E(VDW )=24.838     E(CDIH)=35.785     E(NOE )=22.201     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1624.268        E(kin)=798.870       temperature=996.307    |
 | Etotal =825.398    grad(E)=65.361     E(BOND)=260.476    E(ANGL)=383.154    |
 | E(IMPR)=73.077     E(VDW )=26.502     E(CDIH)=50.425     E(NOE )=31.764     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1596.238        E(kin)=831.744       temperature=1037.306   |
 | Etotal =764.493    grad(E)=62.197     E(BOND)=255.410    E(ANGL)=345.834    |
 | E(IMPR)=78.500     E(VDW )=25.912     E(CDIH)=41.263     E(NOE )=17.574     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1597.206        E(kin)=791.820       temperature=987.515    |
 | Etotal =805.385    grad(E)=68.063     E(BOND)=278.348    E(ANGL)=377.987    |
 | E(IMPR)=71.242     E(VDW )=24.703     E(CDIH)=34.357     E(NOE )=18.748     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1596.061        E(kin)=822.225       temperature=1025.433   |
 | Etotal =773.837    grad(E)=65.733     E(BOND)=275.268    E(ANGL)=337.856    |
 | E(IMPR)=75.821     E(VDW )=26.629     E(CDIH)=25.543     E(NOE )=32.719     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1580.482        E(kin)=833.746       temperature=1039.802   |
 | Etotal =746.736    grad(E)=62.897     E(BOND)=259.456    E(ANGL)=337.784    |
 | E(IMPR)=73.348     E(VDW )=28.614     E(CDIH)=22.024     E(NOE )=25.510     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1568.485        E(kin)=847.907       temperature=1057.463   |
 | Etotal =720.578    grad(E)=62.175     E(BOND)=224.127    E(ANGL)=350.650    |
 | E(IMPR)=69.290     E(VDW )=34.298     E(CDIH)=26.665     E(NOE )=15.548     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1590.403        E(kin)=782.654       temperature=976.083    |
 | Etotal =807.749    grad(E)=65.787     E(BOND)=262.915    E(ANGL)=385.038    |
 | E(IMPR)=67.741     E(VDW )=37.145     E(CDIH)=28.919     E(NOE )=25.992     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1619.107        E(kin)=835.147       temperature=1041.549   |
 | Etotal =783.960    grad(E)=61.800     E(BOND)=246.327    E(ANGL)=355.138    |
 | E(IMPR)=93.585     E(VDW )=40.241     E(CDIH)=25.850     E(NOE )=22.819     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1624.024        E(kin)=804.896       temperature=1003.822   |
 | Etotal =819.128    grad(E)=64.535     E(BOND)=258.865    E(ANGL)=374.423    |
 | E(IMPR)=96.736     E(VDW )=41.723     E(CDIH)=20.583     E(NOE )=26.798     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1611.319        E(kin)=783.919       temperature=977.660    |
 | Etotal =827.401    grad(E)=66.528     E(BOND)=268.168    E(ANGL)=392.550    |
 | E(IMPR)=78.458     E(VDW )=40.965     E(CDIH)=22.894     E(NOE )=24.365     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1610.033        E(kin)=788.077       temperature=982.846    |
 | Etotal =821.956    grad(E)=67.254     E(BOND)=289.939    E(ANGL)=366.260    |
 | E(IMPR)=81.575     E(VDW )=37.237     E(CDIH)=22.207     E(NOE )=24.737     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1614.021        E(kin)=783.035       temperature=976.558    |
 | Etotal =830.985    grad(E)=66.158     E(BOND)=269.316    E(ANGL)=392.081    |
 | E(IMPR)=88.911     E(VDW )=32.764     E(CDIH)=19.206     E(NOE )=28.707     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1627.630        E(kin)=804.093       temperature=1002.821   |
 | Etotal =823.537    grad(E)=65.544     E(BOND)=276.573    E(ANGL)=396.546    |
 | E(IMPR)=57.886     E(VDW )=28.762     E(CDIH)=25.041     E(NOE )=38.731     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1618.348        E(kin)=760.108       temperature=947.965    |
 | Etotal =858.240    grad(E)=69.942     E(BOND)=317.525    E(ANGL)=387.048    |
 | E(IMPR)=71.813     E(VDW )=27.511     E(CDIH)=23.921     E(NOE )=30.422     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1595.950        E(kin)=802.681       temperature=1001.059   |
 | Etotal =793.269    grad(E)=64.239     E(BOND)=250.337    E(ANGL)=396.472    |
 | E(IMPR)=74.981     E(VDW )=26.739     E(CDIH)=17.209     E(NOE )=27.530     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1591.154        E(kin)=791.750       temperature=987.427    |
 | Etotal =799.405    grad(E)=65.476     E(BOND)=259.427    E(ANGL)=387.001    |
 | E(IMPR)=59.831     E(VDW )=24.004     E(CDIH)=25.655     E(NOE )=43.487     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1605.386        E(kin)=815.465       temperature=1017.003   |
 | Etotal =789.921    grad(E)=65.119     E(BOND)=241.892    E(ANGL)=392.487    |
 | E(IMPR)=68.718     E(VDW )=25.188     E(CDIH)=29.607     E(NOE )=32.029     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1610.046        E(kin)=809.538       temperature=1009.611   |
 | Etotal =800.508    grad(E)=65.097     E(BOND)=256.602    E(ANGL)=391.712    |
 | E(IMPR)=70.086     E(VDW )=25.620     E(CDIH)=30.171     E(NOE )=26.316     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1571.326        E(kin)=775.932       temperature=967.700    |
 | Etotal =795.394    grad(E)=65.440     E(BOND)=269.773    E(ANGL)=392.390    |
 | E(IMPR)=58.115     E(VDW )=27.417     E(CDIH)=30.133     E(NOE )=17.565     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1603.280        E(kin)=769.684       temperature=959.908    |
 | Etotal =833.595    grad(E)=66.216     E(BOND)=247.435    E(ANGL)=420.756    |
 | E(IMPR)=80.214     E(VDW )=28.972     E(CDIH)=40.921     E(NOE )=15.299     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1589.303        E(kin)=769.225       temperature=959.335    |
 | Etotal =820.078    grad(E)=67.742     E(BOND)=241.417    E(ANGL)=419.126    |
 | E(IMPR)=92.438     E(VDW )=26.810     E(CDIH)=26.173     E(NOE )=14.113     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1574.841        E(kin)=794.345       temperature=990.664    |
 | Etotal =780.496    grad(E)=64.459     E(BOND)=231.539    E(ANGL)=402.951    |
 | E(IMPR)=76.050     E(VDW )=26.110     E(CDIH)=27.035     E(NOE )=16.811     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1575.261        E(kin)=832.000       temperature=1037.625   |
 | Etotal =743.261    grad(E)=62.448     E(BOND)=255.468    E(ANGL)=361.681    |
 | E(IMPR)=67.314     E(VDW )=25.015     E(CDIH)=20.675     E(NOE )=13.108     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1554.144        E(kin)=782.469       temperature=975.852    |
 | Etotal =771.675    grad(E)=64.467     E(BOND)=237.536    E(ANGL)=393.876    |
 | E(IMPR)=78.112     E(VDW )=25.842     E(CDIH)=17.939     E(NOE )=18.370     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1571.713        E(kin)=800.741       temperature=998.640    |
 | Etotal =770.972    grad(E)=64.858     E(BOND)=237.227    E(ANGL)=381.972    |
 | E(IMPR)=90.898     E(VDW )=24.130     E(CDIH)=22.550     E(NOE )=14.196     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1555.596        E(kin)=798.414       temperature=995.738    |
 | Etotal =757.182    grad(E)=60.049     E(BOND)=252.046    E(ANGL)=372.811    |
 | E(IMPR)=74.661     E(VDW )=25.590     E(CDIH)=16.263     E(NOE )=15.811     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1539.422        E(kin)=785.700       temperature=979.882    |
 | Etotal =753.722    grad(E)=63.900     E(BOND)=231.322    E(ANGL)=374.149    |
 | E(IMPR)=82.735     E(VDW )=25.350     E(CDIH)=20.351     E(NOE )=19.816     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1569.222        E(kin)=825.204       temperature=1029.149   |
 | Etotal =744.017    grad(E)=61.366     E(BOND)=241.463    E(ANGL)=354.664    |
 | E(IMPR)=71.246     E(VDW )=23.330     E(CDIH)=22.832     E(NOE )=30.482     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1579.362        E(kin)=812.219       temperature=1012.954   |
 | Etotal =767.143    grad(E)=63.073     E(BOND)=269.734    E(ANGL)=333.884    |
 | E(IMPR)=96.480     E(VDW )=22.616     E(CDIH)=20.017     E(NOE )=24.412     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1540.868        E(kin)=792.241       temperature=988.039    |
 | Etotal =748.628    grad(E)=62.601     E(BOND)=230.282    E(ANGL)=363.684    |
 | E(IMPR)=79.232     E(VDW )=19.455     E(CDIH)=22.764     E(NOE )=33.211     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1573.160        E(kin)=815.821       temperature=1017.447   |
 | Etotal =757.339    grad(E)=63.906     E(BOND)=254.398    E(ANGL)=350.443    |
 | E(IMPR)=91.151     E(VDW )=19.485     E(CDIH)=18.452     E(NOE )=23.409     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1548.620        E(kin)=776.554       temperature=968.476    |
 | Etotal =772.065    grad(E)=64.282     E(BOND)=269.208    E(ANGL)=375.405    |
 | E(IMPR)=74.653     E(VDW )=18.081     E(CDIH)=15.506     E(NOE )=19.212     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1570.589        E(kin)=809.853       temperature=1010.004   |
 | Etotal =760.736    grad(E)=65.338     E(BOND)=249.082    E(ANGL)=365.398    |
 | E(IMPR)=85.574     E(VDW )=18.039     E(CDIH)=19.332     E(NOE )=23.311     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1572.958        E(kin)=766.151       temperature=955.501    |
 | Etotal =806.807    grad(E)=66.277     E(BOND)=264.556    E(ANGL)=402.107    |
 | E(IMPR)=71.504     E(VDW )=17.858     E(CDIH)=27.449     E(NOE )=23.333     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1577.325        E(kin)=831.101       temperature=1036.503   |
 | Etotal =746.224    grad(E)=61.825     E(BOND)=238.311    E(ANGL)=374.672    |
 | E(IMPR)=68.490     E(VDW )=18.597     E(CDIH)=26.598     E(NOE )=19.556     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1577.317        E(kin)=815.136       temperature=1016.593   |
 | Etotal =762.181    grad(E)=63.296     E(BOND)=240.080    E(ANGL)=388.516    |
 | E(IMPR)=89.165     E(VDW )=18.335     E(CDIH)=13.834     E(NOE )=12.250     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1548.456        E(kin)=807.698       temperature=1007.317   |
 | Etotal =740.758    grad(E)=64.019     E(BOND)=297.177    E(ANGL)=327.694    |
 | E(IMPR)=62.515     E(VDW )=18.873     E(CDIH)=21.422     E(NOE )=13.077     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1568.220        E(kin)=781.104       temperature=974.150    |
 | Etotal =787.116    grad(E)=66.140     E(BOND)=278.852    E(ANGL)=365.907    |
 | E(IMPR)=75.387     E(VDW )=20.631     E(CDIH)=26.952     E(NOE )=19.387     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1572.043        E(kin)=834.274       temperature=1040.460   |
 | Etotal =737.769    grad(E)=61.243     E(BOND)=217.505    E(ANGL)=384.218    |
 | E(IMPR)=68.568     E(VDW )=21.939     E(CDIH)=20.919     E(NOE )=24.620     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1554.463        E(kin)=794.642       temperature=991.034    |
 | Etotal =759.820    grad(E)=62.709     E(BOND)=262.107    E(ANGL)=350.391    |
 | E(IMPR)=81.986     E(VDW )=22.433     E(CDIH)=25.988     E(NOE )=16.915     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1561.719        E(kin)=788.615       temperature=983.517    |
 | Etotal =773.104    grad(E)=62.839     E(BOND)=260.018    E(ANGL)=366.995    |
 | E(IMPR)=82.459     E(VDW )=20.671     E(CDIH)=22.637     E(NOE )=20.324     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1548.980        E(kin)=839.128       temperature=1046.514   |
 | Etotal =709.852    grad(E)=59.885     E(BOND)=227.896    E(ANGL)=345.930    |
 | E(IMPR)=83.585     E(VDW )=20.893     E(CDIH)=16.116     E(NOE )=15.433     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1535.154        E(kin)=796.517       temperature=993.372    |
 | Etotal =738.637    grad(E)=61.482     E(BOND)=244.962    E(ANGL)=359.630    |
 | E(IMPR)=66.289     E(VDW )=22.429     E(CDIH)=14.227     E(NOE )=31.099     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1576.294        E(kin)=803.486       temperature=1002.063   |
 | Etotal =772.808    grad(E)=64.029     E(BOND)=251.683    E(ANGL)=396.892    |
 | E(IMPR)=70.227     E(VDW )=21.691     E(CDIH)=16.519     E(NOE )=15.796     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1587.057        E(kin)=779.887       temperature=972.631    |
 | Etotal =807.170    grad(E)=64.696     E(BOND)=286.357    E(ANGL)=363.059    |
 | E(IMPR)=81.252     E(VDW )=20.668     E(CDIH)=33.449     E(NOE )=22.386     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1604.210        E(kin)=764.117       temperature=952.964    |
 | Etotal =840.093    grad(E)=67.145     E(BOND)=286.021    E(ANGL)=392.335    |
 | E(IMPR)=79.177     E(VDW )=19.741     E(CDIH)=38.036     E(NOE )=24.783     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1550.153        E(kin)=775.481       temperature=967.138    |
 | Etotal =774.672    grad(E)=64.711     E(BOND)=275.451    E(ANGL)=357.247    |
 | E(IMPR)=76.643     E(VDW )=19.169     E(CDIH)=25.329     E(NOE )=20.833     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1548.827        E(kin)=762.017       temperature=950.345    |
 | Etotal =786.810    grad(E)=63.572     E(BOND)=261.146    E(ANGL)=374.383    |
 | E(IMPR)=83.062     E(VDW )=18.358     E(CDIH)=27.106     E(NOE )=22.756     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1583.543        E(kin)=813.347       temperature=1014.361   |
 | Etotal =770.196    grad(E)=64.527     E(BOND)=265.734    E(ANGL)=350.812    |
 | E(IMPR)=90.702     E(VDW )=19.716     E(CDIH)=25.334     E(NOE )=17.898     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1585.755        E(kin)=824.386       temperature=1028.129   |
 | Etotal =761.369    grad(E)=63.598     E(BOND)=249.382    E(ANGL)=365.579    |
 | E(IMPR)=70.602     E(VDW )=20.290     E(CDIH)=28.778     E(NOE )=26.737     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1581.471        E(kin)=792.515       temperature=988.380    |
 | Etotal =788.956    grad(E)=66.305     E(BOND)=266.386    E(ANGL)=372.795    |
 | E(IMPR)=79.782     E(VDW )=21.762     E(CDIH)=28.782     E(NOE )=19.449     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1593.448        E(kin)=835.483       temperature=1041.968   |
 | Etotal =757.965    grad(E)=63.652     E(BOND)=247.652    E(ANGL)=347.405    |
 | E(IMPR)=88.624     E(VDW )=21.039     E(CDIH)=37.314     E(NOE )=15.932     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1615.174        E(kin)=859.903       temperature=1072.424   |
 | Etotal =755.270    grad(E)=61.294     E(BOND)=250.258    E(ANGL)=340.354    |
 | E(IMPR)=84.807     E(VDW )=21.697     E(CDIH)=40.493     E(NOE )=17.661     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1568.037        E(kin)=810.489       temperature=1010.797   |
 | Etotal =757.548    grad(E)=63.284     E(BOND)=256.270    E(ANGL)=348.367    |
 | E(IMPR)=79.337     E(VDW )=23.256     E(CDIH)=30.914     E(NOE )=19.405     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1597.234        E(kin)=875.317       temperature=1091.646   |
 | Etotal =721.918    grad(E)=58.516     E(BOND)=223.144    E(ANGL)=353.223    |
 | E(IMPR)=71.388     E(VDW )=25.826     E(CDIH)=34.847     E(NOE )=13.488     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1589.638        E(kin)=812.365       temperature=1013.137   |
 | Etotal =777.272    grad(E)=64.753     E(BOND)=248.601    E(ANGL)=375.964    |
 | E(IMPR)=78.610     E(VDW )=27.169     E(CDIH)=34.845     E(NOE )=12.084     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1554.172        E(kin)=825.887       temperature=1030.001   |
 | Etotal =728.284    grad(E)=61.976     E(BOND)=241.703    E(ANGL)=334.331    |
 | E(IMPR)=76.797     E(VDW )=27.038     E(CDIH)=26.781     E(NOE )=21.635     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1559.333        E(kin)=789.658       temperature=984.818    |
 | Etotal =769.675    grad(E)=65.166     E(BOND)=258.921    E(ANGL)=348.115    |
 | E(IMPR)=79.033     E(VDW )=28.952     E(CDIH)=24.206     E(NOE )=30.448     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1558.924        E(kin)=800.966       temperature=998.921    |
 | Etotal =757.958    grad(E)=62.749     E(BOND)=290.860    E(ANGL)=328.733    |
 | E(IMPR)=66.826     E(VDW )=32.901     E(CDIH)=23.399     E(NOE )=15.239     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1592.989        E(kin)=819.841       temperature=1022.460   |
 | Etotal =773.148    grad(E)=64.259     E(BOND)=262.390    E(ANGL)=356.609    |
 | E(IMPR)=80.429     E(VDW )=34.085     E(CDIH)=25.048     E(NOE )=14.587     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1596.469        E(kin)=806.992       temperature=1006.436   |
 | Etotal =789.477    grad(E)=65.672     E(BOND)=252.736    E(ANGL)=398.505    |
 | E(IMPR)=65.883     E(VDW )=37.800     E(CDIH)=22.397     E(NOE )=12.156     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1586.263        E(kin)=827.447       temperature=1031.946   |
 | Etotal =758.816    grad(E)=65.766     E(BOND)=240.462    E(ANGL)=373.596    |
 | E(IMPR)=66.544     E(VDW )=36.869     E(CDIH)=22.443     E(NOE )=18.902     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1597.902        E(kin)=829.247       temperature=1034.192   |
 | Etotal =768.655    grad(E)=64.134     E(BOND)=260.051    E(ANGL)=347.887    |
 | E(IMPR)=88.181     E(VDW )=36.258     E(CDIH)=25.308     E(NOE )=10.971     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1598.332        E(kin)=834.253       temperature=1040.434   |
 | Etotal =764.079    grad(E)=62.638     E(BOND)=266.670    E(ANGL)=354.774    |
 | E(IMPR)=68.863     E(VDW )=35.132     E(CDIH)=23.316     E(NOE )=15.324     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1577.479        E(kin)=776.173       temperature=968.000    |
 | Etotal =801.306    grad(E)=65.477     E(BOND)=264.318    E(ANGL)=392.389    |
 | E(IMPR)=70.457     E(VDW )=35.395     E(CDIH)=22.356     E(NOE )=16.391     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1586.401        E(kin)=840.980       temperature=1048.824   |
 | Etotal =745.421    grad(E)=65.617     E(BOND)=271.357    E(ANGL)=331.022    |
 | E(IMPR)=74.674     E(VDW )=33.014     E(CDIH)=24.018     E(NOE )=11.336     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1595.341        E(kin)=775.374       temperature=967.003    |
 | Etotal =819.967    grad(E)=70.073     E(BOND)=277.905    E(ANGL)=390.516    |
 | E(IMPR)=71.645     E(VDW )=30.451     E(CDIH)=29.752     E(NOE )=19.698     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1575.336        E(kin)=840.475       temperature=1048.193   |
 | Etotal =734.861    grad(E)=64.650     E(BOND)=256.753    E(ANGL)=333.296    |
 | E(IMPR)=74.823     E(VDW )=28.896     E(CDIH)=25.715     E(NOE )=15.378     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1581.657        E(kin)=795.088       temperature=991.590    |
 | Etotal =786.569    grad(E)=67.350     E(BOND)=274.924    E(ANGL)=347.713    |
 | E(IMPR)=87.420     E(VDW )=27.295     E(CDIH)=25.638     E(NOE )=23.580     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1576.713        E(kin)=800.740       temperature=998.639    |
 | Etotal =775.973    grad(E)=65.345     E(BOND)=247.496    E(ANGL)=369.292    |
 | E(IMPR)=95.810     E(VDW )=24.588     E(CDIH)=27.306     E(NOE )=11.481     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1552.168        E(kin)=791.327       temperature=986.900    |
 | Etotal =760.841    grad(E)=66.303     E(BOND)=258.389    E(ANGL)=349.546    |
 | E(IMPR)=87.346     E(VDW )=20.844     E(CDIH)=25.918     E(NOE )=18.798     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1553.033        E(kin)=812.553       temperature=1013.371   |
 | Etotal =740.480    grad(E)=64.449     E(BOND)=250.738    E(ANGL)=333.229    |
 | E(IMPR)=100.801    E(VDW )=19.834     E(CDIH)=18.211     E(NOE )=17.667     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1571.275        E(kin)=777.123       temperature=969.184    |
 | Etotal =794.153    grad(E)=66.303     E(BOND)=269.263    E(ANGL)=387.307    |
 | E(IMPR)=83.708     E(VDW )=20.805     E(CDIH)=21.111     E(NOE )=11.958     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1574.951        E(kin)=789.847       temperature=985.053    |
 | Etotal =785.104    grad(E)=67.482     E(BOND)=274.918    E(ANGL)=345.479    |
 | E(IMPR)=98.059     E(VDW )=20.774     E(CDIH)=28.624     E(NOE )=17.250     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1576.072        E(kin)=801.801       temperature=999.961    |
 | Etotal =774.272    grad(E)=67.717     E(BOND)=289.365    E(ANGL)=353.393    |
 | E(IMPR)=71.478     E(VDW )=20.672     E(CDIH)=22.615     E(NOE )=16.749     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1558.839        E(kin)=811.335       temperature=1011.852   |
 | Etotal =747.504    grad(E)=64.057     E(BOND)=242.231    E(ANGL)=355.489    |
 | E(IMPR)=86.192     E(VDW )=22.428     E(CDIH)=25.276     E(NOE )=15.888     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1554.630        E(kin)=786.573       temperature=980.970    |
 | Etotal =768.057    grad(E)=66.833     E(BOND)=255.356    E(ANGL)=371.382    |
 | E(IMPR)=76.400     E(VDW )=22.308     E(CDIH)=23.791     E(NOE )=18.820     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1564.986        E(kin)=784.357       temperature=978.206    |
 | Etotal =780.629    grad(E)=67.058     E(BOND)=275.523    E(ANGL)=358.612    |
 | E(IMPR)=79.893     E(VDW )=23.776     E(CDIH)=18.018     E(NOE )=24.808     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2757.067        E(kin)=867.803       temperature=1082.276   |
 | Etotal =1889.264   grad(E)=145.784    E(BOND)=249.529    E(ANGL)=756.798    |
 | E(IMPR)=822.938    E(VDW )=23.539     E(CDIH)=17.376     E(NOE )=19.084     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1773.172        E(kin)=888.601       temperature=1108.213   |
 | Etotal =884.571    grad(E)=100.619    E(BOND)=256.919    E(ANGL)=366.001    |
 | E(IMPR)=194.124    E(VDW )=22.231     E(CDIH)=23.761     E(NOE )=21.536     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1680.943        E(kin)=759.385       temperature=947.063    |
 | Etotal =921.558    grad(E)=94.751     E(BOND)=286.284    E(ANGL)=370.994    |
 | E(IMPR)=194.047    E(VDW )=22.800     E(CDIH)=25.494     E(NOE )=21.940     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1692.002        E(kin)=806.765       temperature=1006.153   |
 | Etotal =885.236    grad(E)=92.510     E(BOND)=304.530    E(ANGL)=357.869    |
 | E(IMPR)=153.725    E(VDW )=23.594     E(CDIH)=30.756     E(NOE )=14.763     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1706.390        E(kin)=851.977       temperature=1062.539   |
 | Etotal =854.413    grad(E)=93.536     E(BOND)=257.831    E(ANGL)=393.996    |
 | E(IMPR)=133.342    E(VDW )=21.703     E(CDIH)=28.562     E(NOE )=18.978     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1693.178        E(kin)=802.862       temperature=1001.286   |
 | Etotal =890.315    grad(E)=94.447     E(BOND)=278.125    E(ANGL)=407.317    |
 | E(IMPR)=141.108    E(VDW )=21.506     E(CDIH)=22.662     E(NOE )=19.597     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1691.811        E(kin)=780.701       temperature=973.648    |
 | Etotal =911.109    grad(E)=98.020     E(BOND)=285.048    E(ANGL)=429.078    |
 | E(IMPR)=137.764    E(VDW )=20.157     E(CDIH)=20.244     E(NOE )=18.818     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1703.982        E(kin)=829.504       temperature=1034.512   |
 | Etotal =874.478    grad(E)=98.332     E(BOND)=293.444    E(ANGL)=385.248    |
 | E(IMPR)=139.009    E(VDW )=20.409     E(CDIH)=17.070     E(NOE )=19.298     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1677.695        E(kin)=764.291       temperature=953.182    |
 | Etotal =913.403    grad(E)=95.320     E(BOND)=294.563    E(ANGL)=410.903    |
 | E(IMPR)=146.542    E(VDW )=19.992     E(CDIH)=16.126     E(NOE )=25.278     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1682.804        E(kin)=892.756       temperature=1113.396   |
 | Etotal =790.048    grad(E)=89.045     E(BOND)=231.993    E(ANGL)=373.946    |
 | E(IMPR)=116.526    E(VDW )=20.342     E(CDIH)=16.092     E(NOE )=31.150     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1676.316        E(kin)=788.919       temperature=983.896    |
 | Etotal =887.398    grad(E)=96.325     E(BOND)=276.443    E(ANGL)=408.011    |
 | E(IMPR)=140.439    E(VDW )=19.375     E(CDIH)=19.133     E(NOE )=23.996     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1672.291        E(kin)=813.497       temperature=1014.548   |
 | Etotal =858.794    grad(E)=96.106     E(BOND)=269.986    E(ANGL)=417.513    |
 | E(IMPR)=118.521    E(VDW )=18.546     E(CDIH)=22.359     E(NOE )=11.868     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1699.377        E(kin)=763.380       temperature=952.045    |
 | Etotal =935.997    grad(E)=102.004    E(BOND)=339.424    E(ANGL)=386.518    |
 | E(IMPR)=148.346    E(VDW )=16.773     E(CDIH)=22.254     E(NOE )=22.682     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1682.184        E(kin)=808.928       temperature=1008.850   |
 | Etotal =873.256    grad(E)=96.980     E(BOND)=301.704    E(ANGL)=390.542    |
 | E(IMPR)=120.574    E(VDW )=17.419     E(CDIH)=25.994     E(NOE )=17.024     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1699.522        E(kin)=795.213       temperature=991.746    |
 | Etotal =904.308    grad(E)=96.594     E(BOND)=308.812    E(ANGL)=411.830    |
 | E(IMPR)=128.319    E(VDW )=17.547     E(CDIH)=23.036     E(NOE )=14.763     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1688.958        E(kin)=806.964       temperature=1006.401   |
 | Etotal =881.994    grad(E)=97.101     E(BOND)=275.711    E(ANGL)=408.174    |
 | E(IMPR)=139.282    E(VDW )=17.100     E(CDIH)=25.837     E(NOE )=15.890     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1704.929        E(kin)=780.907       temperature=973.904    |
 | Etotal =924.022    grad(E)=100.948    E(BOND)=304.074    E(ANGL)=422.416    |
 | E(IMPR)=134.407    E(VDW )=18.037     E(CDIH)=22.953     E(NOE )=22.135     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1694.767        E(kin)=790.255       temperature=985.562    |
 | Etotal =904.512    grad(E)=99.848     E(BOND)=288.642    E(ANGL)=412.590    |
 | E(IMPR)=137.191    E(VDW )=18.609     E(CDIH)=27.771     E(NOE )=19.709     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1686.851        E(kin)=778.018       temperature=970.301    |
 | Etotal =908.833    grad(E)=101.400    E(BOND)=274.341    E(ANGL)=431.108    |
 | E(IMPR)=137.521    E(VDW )=19.421     E(CDIH)=17.653     E(NOE )=28.789     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1691.362        E(kin)=833.061       temperature=1038.948   |
 | Etotal =858.301    grad(E)=96.514     E(BOND)=275.215    E(ANGL)=407.928    |
 | E(IMPR)=122.128    E(VDW )=19.290     E(CDIH)=17.730     E(NOE )=16.010     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1662.901        E(kin)=786.513       temperature=980.896    |
 | Etotal =876.387    grad(E)=98.105     E(BOND)=260.736    E(ANGL)=414.419    |
 | E(IMPR)=142.346    E(VDW )=19.170     E(CDIH)=18.704     E(NOE )=21.013     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1663.512        E(kin)=810.059       temperature=1010.261   |
 | Etotal =853.452    grad(E)=95.700     E(BOND)=301.515    E(ANGL)=408.995    |
 | E(IMPR)=88.622     E(VDW )=21.760     E(CDIH)=17.578     E(NOE )=14.982     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1677.600        E(kin)=861.041       temperature=1073.843   |
 | Etotal =816.559    grad(E)=96.899     E(BOND)=277.812    E(ANGL)=355.772    |
 | E(IMPR)=131.432    E(VDW )=21.055     E(CDIH)=16.918     E(NOE )=13.571     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1679.228        E(kin)=802.982       temperature=1001.434   |
 | Etotal =876.246    grad(E)=101.419    E(BOND)=312.121    E(ANGL)=387.111    |
 | E(IMPR)=130.346    E(VDW )=19.741     E(CDIH)=14.060     E(NOE )=12.866     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1672.993        E(kin)=801.760       temperature=999.910    |
 | Etotal =871.234    grad(E)=97.939     E(BOND)=292.966    E(ANGL)=431.567    |
 | E(IMPR)=92.750     E(VDW )=20.150     E(CDIH)=21.687     E(NOE )=12.113     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1658.505        E(kin)=779.834       temperature=972.566    |
 | Etotal =878.671    grad(E)=96.122     E(BOND)=302.202    E(ANGL)=384.823    |
 | E(IMPR)=125.442    E(VDW )=18.246     E(CDIH)=21.299     E(NOE )=26.661     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1657.228        E(kin)=847.923       temperature=1057.483   |
 | Etotal =809.304    grad(E)=93.015     E(BOND)=288.759    E(ANGL)=356.273    |
 | E(IMPR)=108.406    E(VDW )=18.297     E(CDIH)=17.333     E(NOE )=20.236     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1656.967        E(kin)=818.379       temperature=1020.637   |
 | Etotal =838.587    grad(E)=91.922     E(BOND)=277.203    E(ANGL)=384.338    |
 | E(IMPR)=114.763    E(VDW )=17.408     E(CDIH)=19.074     E(NOE )=25.802     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1656.193        E(kin)=833.533       temperature=1039.537   |
 | Etotal =822.660    grad(E)=92.308     E(BOND)=259.481    E(ANGL)=400.226    |
 | E(IMPR)=102.670    E(VDW )=15.210     E(CDIH)=15.966     E(NOE )=29.107     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1677.917        E(kin)=830.565       temperature=1035.834   |
 | Etotal =847.353    grad(E)=97.254     E(BOND)=281.941    E(ANGL)=402.162    |
 | E(IMPR)=109.611    E(VDW )=15.372     E(CDIH)=14.380     E(NOE )=23.886     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1650.663        E(kin)=794.999       temperature=991.479    |
 | Etotal =855.664    grad(E)=93.612     E(BOND)=319.713    E(ANGL)=377.889    |
 | E(IMPR)=100.586    E(VDW )=15.343     E(CDIH)=15.777     E(NOE )=26.357     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1665.882        E(kin)=828.908       temperature=1033.768   |
 | Etotal =836.975    grad(E)=94.343     E(BOND)=304.917    E(ANGL)=378.742    |
 | E(IMPR)=92.995     E(VDW )=15.550     E(CDIH)=18.028     E(NOE )=26.743     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1672.950        E(kin)=815.364       temperature=1016.877   |
 | Etotal =857.586    grad(E)=97.491     E(BOND)=290.533    E(ANGL)=394.917    |
 | E(IMPR)=115.419    E(VDW )=16.399     E(CDIH)=17.776     E(NOE )=22.543     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1670.914        E(kin)=814.499       temperature=1015.798   |
 | Etotal =856.415    grad(E)=91.769     E(BOND)=283.989    E(ANGL)=397.068    |
 | E(IMPR)=114.347    E(VDW )=16.452     E(CDIH)=21.216     E(NOE )=23.344     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1694.554        E(kin)=803.944       temperature=1002.634   |
 | Etotal =890.610    grad(E)=98.600     E(BOND)=301.970    E(ANGL)=411.250    |
 | E(IMPR)=112.072    E(VDW )=16.391     E(CDIH)=21.901     E(NOE )=27.026     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1652.510        E(kin)=789.053       temperature=984.063    |
 | Etotal =863.457    grad(E)=94.263     E(BOND)=264.559    E(ANGL)=432.275    |
 | E(IMPR)=115.471    E(VDW )=16.360     E(CDIH)=13.798     E(NOE )=20.994     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1653.996        E(kin)=784.786       temperature=978.741    |
 | Etotal =869.210    grad(E)=94.449     E(BOND)=279.780    E(ANGL)=419.037    |
 | E(IMPR)=119.193    E(VDW )=15.286     E(CDIH)=19.037     E(NOE )=16.878     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1675.292        E(kin)=845.130       temperature=1054.000   |
 | Etotal =830.161    grad(E)=94.251     E(BOND)=261.459    E(ANGL)=396.327    |
 | E(IMPR)=119.565    E(VDW )=16.669     E(CDIH)=17.386     E(NOE )=18.756     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1661.254        E(kin)=804.464       temperature=1003.283   |
 | Etotal =856.790    grad(E)=93.565     E(BOND)=249.423    E(ANGL)=410.573    |
 | E(IMPR)=143.939    E(VDW )=18.462     E(CDIH)=17.485     E(NOE )=16.907     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1681.435        E(kin)=790.058       temperature=985.317    |
 | Etotal =891.376    grad(E)=97.765     E(BOND)=309.325    E(ANGL)=413.061    |
 | E(IMPR)=110.088    E(VDW )=19.347     E(CDIH)=13.970     E(NOE )=25.585     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1666.818        E(kin)=869.123       temperature=1083.922   |
 | Etotal =797.695    grad(E)=92.159     E(BOND)=274.866    E(ANGL)=370.547    |
 | E(IMPR)=100.458    E(VDW )=19.533     E(CDIH)=12.349     E(NOE )=19.942     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1693.328        E(kin)=809.884       temperature=1010.042   |
 | Etotal =883.444    grad(E)=95.146     E(BOND)=260.277    E(ANGL)=438.812    |
 | E(IMPR)=128.526    E(VDW )=19.829     E(CDIH)=13.940     E(NOE )=22.059     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1683.417        E(kin)=823.831       temperature=1027.437   |
 | Etotal =859.586    grad(E)=96.510     E(BOND)=287.594    E(ANGL)=404.171    |
 | E(IMPR)=115.757    E(VDW )=19.588     E(CDIH)=15.767     E(NOE )=16.709     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1663.500        E(kin)=825.666       temperature=1029.726   |
 | Etotal =837.834    grad(E)=92.484     E(BOND)=293.324    E(ANGL)=389.500    |
 | E(IMPR)=100.264    E(VDW )=20.042     E(CDIH)=20.838     E(NOE )=13.865     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1689.474        E(kin)=795.427       temperature=992.013    |
 | Etotal =894.047    grad(E)=95.174     E(BOND)=325.806    E(ANGL)=395.193    |
 | E(IMPR)=104.356    E(VDW )=18.903     E(CDIH)=30.050     E(NOE )=19.738     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1689.903        E(kin)=787.013       temperature=981.519    |
 | Etotal =902.890    grad(E)=95.100     E(BOND)=321.478    E(ANGL)=421.043    |
 | E(IMPR)=106.118    E(VDW )=18.390     E(CDIH)=22.131     E(NOE )=13.730     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1657.645        E(kin)=822.965       temperature=1026.357   |
 | Etotal =834.679    grad(E)=93.459     E(BOND)=282.339    E(ANGL)=407.037    |
 | E(IMPR)=91.709     E(VDW )=17.845     E(CDIH)=14.242     E(NOE )=21.508     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1662.125        E(kin)=789.002       temperature=983.999    |
 | Etotal =873.123    grad(E)=97.970     E(BOND)=297.995    E(ANGL)=409.198    |
 | E(IMPR)=102.360    E(VDW )=17.492     E(CDIH)=12.351     E(NOE )=33.727     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1655.659        E(kin)=818.583       temperature=1020.892   |
 | Etotal =837.075    grad(E)=92.787     E(BOND)=266.040    E(ANGL)=417.406    |
 | E(IMPR)=93.710     E(VDW )=17.582     E(CDIH)=10.665     E(NOE )=31.672     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1689.469        E(kin)=793.788       temperature=989.968    |
 | Etotal =895.681    grad(E)=97.584     E(BOND)=327.926    E(ANGL)=403.928    |
 | E(IMPR)=109.509    E(VDW )=17.715     E(CDIH)=11.016     E(NOE )=25.586     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1659.582        E(kin)=869.346       temperature=1084.200   |
 | Etotal =790.236    grad(E)=92.005     E(BOND)=277.017    E(ANGL)=354.569    |
 | E(IMPR)=110.363    E(VDW )=17.402     E(CDIH)=12.105     E(NOE )=18.781     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1644.808        E(kin)=815.613       temperature=1017.188   |
 | Etotal =829.195    grad(E)=95.452     E(BOND)=290.918    E(ANGL)=386.632    |
 | E(IMPR)=107.195    E(VDW )=15.995     E(CDIH)=14.564     E(NOE )=13.890     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1645.506        E(kin)=802.754       temperature=1001.151   |
 | Etotal =842.752    grad(E)=94.448     E(BOND)=294.191    E(ANGL)=398.480    |
 | E(IMPR)=105.195    E(VDW )=15.857     E(CDIH)=16.524     E(NOE )=12.505     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1668.648        E(kin)=788.888       temperature=983.858    |
 | Etotal =879.760    grad(E)=94.761     E(BOND)=290.079    E(ANGL)=453.824    |
 | E(IMPR)=93.344     E(VDW )=15.924     E(CDIH)=12.923     E(NOE )=13.665     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1651.055        E(kin)=815.716       temperature=1017.316   |
 | Etotal =835.339    grad(E)=92.590     E(BOND)=291.015    E(ANGL)=381.383    |
 | E(IMPR)=108.298    E(VDW )=16.205     E(CDIH)=15.442     E(NOE )=22.996     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1660.418        E(kin)=763.516       temperature=952.215    |
 | Etotal =896.901    grad(E)=98.184     E(BOND)=306.305    E(ANGL)=410.166    |
 | E(IMPR)=118.831    E(VDW )=18.011     E(CDIH)=22.303     E(NOE )=21.285     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1684.701        E(kin)=833.312       temperature=1039.261   |
 | Etotal =851.389    grad(E)=97.604     E(BOND)=269.056    E(ANGL)=417.832    |
 | E(IMPR)=102.917    E(VDW )=18.820     E(CDIH)=22.085     E(NOE )=20.679     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1673.578        E(kin)=817.422       temperature=1019.443   |
 | Etotal =856.156    grad(E)=97.006     E(BOND)=273.095    E(ANGL)=415.547    |
 | E(IMPR)=100.451    E(VDW )=20.031     E(CDIH)=23.262     E(NOE )=23.769     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1670.790        E(kin)=789.452       temperature=984.561    |
 | Etotal =881.338    grad(E)=99.672     E(BOND)=298.680    E(ANGL)=406.485    |
 | E(IMPR)=119.608    E(VDW )=21.066     E(CDIH)=16.327     E(NOE )=19.171     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1662.395        E(kin)=772.649       temperature=963.605    |
 | Etotal =889.746    grad(E)=99.035     E(BOND)=274.822    E(ANGL)=444.815    |
 | E(IMPR)=125.606    E(VDW )=20.732     E(CDIH)=15.402     E(NOE )=8.370      |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1676.958        E(kin)=801.380       temperature=999.437    |
 | Etotal =875.578    grad(E)=96.291     E(BOND)=302.297    E(ANGL)=410.593    |
 | E(IMPR)=112.041    E(VDW )=22.607     E(CDIH)=16.320     E(NOE )=11.720     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1667.104        E(kin)=829.795       temperature=1034.875   |
 | Etotal =837.309    grad(E)=95.750     E(BOND)=276.674    E(ANGL)=414.118    |
 | E(IMPR)=90.890     E(VDW )=22.506     E(CDIH)=15.584     E(NOE )=17.536     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1665.151        E(kin)=785.823       temperature=980.036    |
 | Etotal =879.327    grad(E)=94.933     E(BOND)=318.435    E(ANGL)=399.104    |
 | E(IMPR)=110.531    E(VDW )=23.657     E(CDIH)=14.788     E(NOE )=12.813     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1658.439        E(kin)=831.170       temperature=1036.589   |
 | Etotal =827.269    grad(E)=91.878     E(BOND)=292.989    E(ANGL)=357.488    |
 | E(IMPR)=116.415    E(VDW )=22.330     E(CDIH)=18.350     E(NOE )=19.697     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1676.908        E(kin)=759.943       temperature=947.759    |
 | Etotal =916.965    grad(E)=94.144     E(BOND)=297.149    E(ANGL)=446.227    |
 | E(IMPR)=101.052    E(VDW )=21.742     E(CDIH)=18.590     E(NOE )=32.205     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1669.530        E(kin)=809.139       temperature=1009.113   |
 | Etotal =860.392    grad(E)=96.482     E(BOND)=310.073    E(ANGL)=398.565    |
 | E(IMPR)=85.383     E(VDW )=20.405     E(CDIH)=21.883     E(NOE )=24.083     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1684.846        E(kin)=770.169       temperature=960.512    |
 | Etotal =914.677    grad(E)=93.880     E(BOND)=308.368    E(ANGL)=433.741    |
 | E(IMPR)=107.193    E(VDW )=20.257     E(CDIH)=22.178     E(NOE )=22.941     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1689.971        E(kin)=775.354       temperature=966.979    |
 | Etotal =914.617    grad(E)=95.189     E(BOND)=302.151    E(ANGL)=440.058    |
 | E(IMPR)=90.971     E(VDW )=18.389     E(CDIH)=27.710     E(NOE )=35.338     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1691.225        E(kin)=820.497       temperature=1023.279   |
 | Etotal =870.727    grad(E)=93.528     E(BOND)=321.846    E(ANGL)=391.595    |
 | E(IMPR)=93.673     E(VDW )=17.677     E(CDIH)=26.229     E(NOE )=19.707     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1689.668        E(kin)=808.338       temperature=1008.115   |
 | Etotal =881.329    grad(E)=93.541     E(BOND)=282.206    E(ANGL)=413.306    |
 | E(IMPR)=118.197    E(VDW )=18.768     E(CDIH)=22.500     E(NOE )=26.353     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1693.249        E(kin)=810.478       temperature=1010.783   |
 | Etotal =882.771    grad(E)=94.735     E(BOND)=306.728    E(ANGL)=402.568    |
 | E(IMPR)=116.326    E(VDW )=21.911     E(CDIH)=17.812     E(NOE )=17.426     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1674.818        E(kin)=773.058       temperature=964.115    |
 | Etotal =901.760    grad(E)=97.592     E(BOND)=313.336    E(ANGL)=429.644    |
 | E(IMPR)=105.578    E(VDW )=22.572     E(CDIH)=18.552     E(NOE )=12.079     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1671.632        E(kin)=792.212       temperature=988.003    |
 | Etotal =879.420    grad(E)=91.347     E(BOND)=297.438    E(ANGL)=436.373    |
 | E(IMPR)=90.647     E(VDW )=23.557     E(CDIH)=16.634     E(NOE )=14.770     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1694.393        E(kin)=763.642       temperature=952.371    |
 | Etotal =930.751    grad(E)=96.213     E(BOND)=326.235    E(ANGL)=424.969    |
 | E(IMPR)=113.891    E(VDW )=23.826     E(CDIH)=17.837     E(NOE )=23.993     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1697.544        E(kin)=760.780       temperature=948.803    |
 | Etotal =936.764    grad(E)=99.831     E(BOND)=291.844    E(ANGL)=435.685    |
 | E(IMPR)=140.393    E(VDW )=24.489     E(CDIH)=21.600     E(NOE )=22.753     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1696.072        E(kin)=789.387       temperature=984.480    |
 | Etotal =906.685    grad(E)=100.580    E(BOND)=315.477    E(ANGL)=422.909    |
 | E(IMPR)=106.617    E(VDW )=22.863     E(CDIH)=20.395     E(NOE )=18.424     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1685.221        E(kin)=775.777       temperature=967.507    |
 | Etotal =909.443    grad(E)=101.658    E(BOND)=291.390    E(ANGL)=447.320    |
 | E(IMPR)=113.687    E(VDW )=21.254     E(CDIH)=21.094     E(NOE )=14.698     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1677.081        E(kin)=802.745       temperature=1001.139   |
 | Etotal =874.336    grad(E)=96.005     E(BOND)=291.373    E(ANGL)=399.258    |
 | E(IMPR)=117.075    E(VDW )=18.809     E(CDIH)=21.294     E(NOE )=26.527     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1683.827        E(kin)=776.007       temperature=967.794    |
 | Etotal =907.820    grad(E)=99.123     E(BOND)=313.393    E(ANGL)=404.741    |
 | E(IMPR)=120.450    E(VDW )=16.832     E(CDIH)=18.829     E(NOE )=33.573     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1658.868        E(kin)=830.992       temperature=1036.368   |
 | Etotal =827.875    grad(E)=91.145     E(BOND)=244.493    E(ANGL)=407.179    |
 | E(IMPR)=121.890    E(VDW )=16.232     E(CDIH)=19.400     E(NOE )=18.682     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1672.637        E(kin)=854.256       temperature=1065.381   |
 | Etotal =818.381    grad(E)=95.528     E(BOND)=274.073    E(ANGL)=378.716    |
 | E(IMPR)=106.112    E(VDW )=16.010     E(CDIH)=21.318     E(NOE )=22.153     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1678.999        E(kin)=727.195       temperature=906.917    |
 | Etotal =951.804    grad(E)=100.255    E(BOND)=376.424    E(ANGL)=393.042    |
 | E(IMPR)=128.248    E(VDW )=17.399     E(CDIH)=19.930     E(NOE )=16.761     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1666.040        E(kin)=838.969       temperature=1046.316   |
 | Etotal =827.071    grad(E)=93.431     E(BOND)=306.138    E(ANGL)=368.511    |
 | E(IMPR)=104.046    E(VDW )=16.891     E(CDIH)=19.344     E(NOE )=12.142     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1670.418        E(kin)=814.796       temperature=1016.168   |
 | Etotal =855.622    grad(E)=95.010     E(BOND)=283.086    E(ANGL)=416.911    |
 | E(IMPR)=98.525     E(VDW )=15.980     E(CDIH)=19.090     E(NOE )=22.029     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1681.858        E(kin)=752.773       temperature=938.817    |
 | Etotal =929.085    grad(E)=98.582     E(BOND)=344.397    E(ANGL)=433.592    |
 | E(IMPR)=93.288     E(VDW )=16.158     E(CDIH)=20.479     E(NOE )=21.169     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1669.028        E(kin)=740.133       temperature=923.053    |
 | Etotal =928.895    grad(E)=98.630     E(BOND)=291.197    E(ANGL)=440.307    |
 | E(IMPR)=132.649    E(VDW )=17.963     E(CDIH)=21.398     E(NOE )=25.382     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1682.650        E(kin)=855.386       temperature=1066.791   |
 | Etotal =827.263    grad(E)=95.424     E(BOND)=276.380    E(ANGL)=384.479    |
 | E(IMPR)=106.332    E(VDW )=19.564     E(CDIH)=28.692     E(NOE )=11.817     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1674.346        E(kin)=758.582       temperature=946.061    |
 | Etotal =915.765    grad(E)=98.889     E(BOND)=343.995    E(ANGL)=420.869    |
 | E(IMPR)=97.536     E(VDW )=19.594     E(CDIH)=22.852     E(NOE )=10.919     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1658.921        E(kin)=781.178       temperature=974.243    |
 | Etotal =877.742    grad(E)=91.998     E(BOND)=285.620    E(ANGL)=437.555    |
 | E(IMPR)=95.408     E(VDW )=18.825     E(CDIH)=19.542     E(NOE )=20.793     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1658.087        E(kin)=868.653       temperature=1083.336   |
 | Etotal =789.434    grad(E)=91.724     E(BOND)=291.017    E(ANGL)=354.858    |
 | E(IMPR)=90.074     E(VDW )=18.768     E(CDIH)=17.788     E(NOE )=16.928     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1660.667        E(kin)=826.065       temperature=1030.222   |
 | Etotal =834.602    grad(E)=96.615     E(BOND)=265.856    E(ANGL)=374.624    |
 | E(IMPR)=132.815    E(VDW )=18.320     E(CDIH)=19.250     E(NOE )=23.737     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1676.523        E(kin)=846.686       temperature=1055.940   |
 | Etotal =829.837    grad(E)=95.385     E(BOND)=300.490    E(ANGL)=377.136    |
 | E(IMPR)=97.327     E(VDW )=20.140     E(CDIH)=20.810     E(NOE )=13.935     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1703.196        E(kin)=798.652       temperature=996.034    |
 | Etotal =904.545    grad(E)=102.792    E(BOND)=315.222    E(ANGL)=406.576    |
 | E(IMPR)=105.713    E(VDW )=19.217     E(CDIH)=24.320     E(NOE )=33.497     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1688.792        E(kin)=786.517       temperature=980.900    |
 | Etotal =902.275    grad(E)=97.393     E(BOND)=330.208    E(ANGL)=412.394    |
 | E(IMPR)=93.737     E(VDW )=18.139     E(CDIH)=20.583     E(NOE )=27.214     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1678.844        E(kin)=832.777       temperature=1038.594   |
 | Etotal =846.067    grad(E)=94.902     E(BOND)=298.153    E(ANGL)=370.915    |
 | E(IMPR)=111.395    E(VDW )=17.046     E(CDIH)=18.758     E(NOE )=29.800     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1691.813        E(kin)=761.816       temperature=950.094    |
 | Etotal =929.997    grad(E)=101.939    E(BOND)=318.922    E(ANGL)=428.947    |
 | E(IMPR)=122.451    E(VDW )=18.432     E(CDIH)=16.867     E(NOE )=24.378     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1709.748        E(kin)=773.968       temperature=965.250    |
 | Etotal =935.779    grad(E)=101.914    E(BOND)=286.244    E(ANGL)=463.934    |
 | E(IMPR)=114.928    E(VDW )=19.854     E(CDIH)=17.114     E(NOE )=33.705     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1712.708        E(kin)=830.237       temperature=1035.425   |
 | Etotal =882.471    grad(E)=101.123    E(BOND)=279.518    E(ANGL)=418.222    |
 | E(IMPR)=118.706    E(VDW )=20.471     E(CDIH)=18.070     E(NOE )=27.485     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1718.377        E(kin)=780.486       temperature=973.379    |
 | Etotal =937.891    grad(E)=103.019    E(BOND)=337.236    E(ANGL)=424.922    |
 | E(IMPR)=106.323    E(VDW )=21.512     E(CDIH)=18.629     E(NOE )=29.269     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1720.083        E(kin)=807.153       temperature=1006.637   |
 | Etotal =912.930    grad(E)=106.848    E(BOND)=335.722    E(ANGL)=401.988    |
 | E(IMPR)=115.771    E(VDW )=20.661     E(CDIH)=20.950     E(NOE )=17.837     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1679.174        E(kin)=808.521       temperature=1008.342   |
 | Etotal =870.654    grad(E)=98.499     E(BOND)=297.354    E(ANGL)=417.960    |
 | E(IMPR)=98.877     E(VDW )=19.547     E(CDIH)=19.174     E(NOE )=17.742     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1670.574        E(kin)=790.366       temperature=985.701    |
 | Etotal =880.208    grad(E)=98.790     E(BOND)=312.770    E(ANGL)=398.514    |
 | E(IMPR)=112.231    E(VDW )=18.398     E(CDIH)=16.448     E(NOE )=21.848     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1669.552        E(kin)=757.543       temperature=944.766    |
 | Etotal =912.009    grad(E)=95.696     E(BOND)=329.475    E(ANGL)=418.826    |
 | E(IMPR)=104.656    E(VDW )=19.535     E(CDIH)=16.146     E(NOE )=23.371     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1664.760        E(kin)=807.659       temperature=1007.268   |
 | Etotal =857.101    grad(E)=97.386     E(BOND)=296.344    E(ANGL)=394.007    |
 | E(IMPR)=115.513    E(VDW )=19.779     E(CDIH)=17.121     E(NOE )=14.337     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1674.164        E(kin)=796.638       temperature=993.523    |
 | Etotal =877.526    grad(E)=96.322     E(BOND)=285.052    E(ANGL)=412.484    |
 | E(IMPR)=111.918    E(VDW )=18.717     E(CDIH)=15.199     E(NOE )=34.156     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1668.569        E(kin)=848.281       temperature=1057.929   |
 | Etotal =820.289    grad(E)=92.118     E(BOND)=271.751    E(ANGL)=376.312    |
 | E(IMPR)=104.347    E(VDW )=17.305     E(CDIH)=17.575     E(NOE )=32.998     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1685.026        E(kin)=810.190       temperature=1010.424   |
 | Etotal =874.836    grad(E)=96.515     E(BOND)=321.102    E(ANGL)=374.884    |
 | E(IMPR)=108.582    E(VDW )=18.129     E(CDIH)=14.810     E(NOE )=37.328     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1678.678        E(kin)=808.287       temperature=1008.051   |
 | Etotal =870.392    grad(E)=98.606     E(BOND)=309.762    E(ANGL)=405.283    |
 | E(IMPR)=97.144     E(VDW )=20.151     E(CDIH)=13.574     E(NOE )=24.478     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1670.639        E(kin)=804.553       temperature=1003.393   |
 | Etotal =866.087    grad(E)=98.112     E(BOND)=301.536    E(ANGL)=383.848    |
 | E(IMPR)=114.821    E(VDW )=21.541     E(CDIH)=17.891     E(NOE )=26.451     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1663.188        E(kin)=816.082       temperature=1017.772   |
 | Etotal =847.106    grad(E)=94.384     E(BOND)=303.243    E(ANGL)=388.133    |
 | E(IMPR)=96.783     E(VDW )=22.619     E(CDIH)=18.871     E(NOE )=17.457     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1677.284        E(kin)=798.277       temperature=995.566    |
 | Etotal =879.008    grad(E)=97.065     E(BOND)=297.057    E(ANGL)=400.672    |
 | E(IMPR)=127.024    E(VDW )=23.815     E(CDIH)=14.201     E(NOE )=16.238     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1682.899        E(kin)=803.783       temperature=1002.433   |
 | Etotal =879.116    grad(E)=95.376     E(BOND)=313.504    E(ANGL)=393.870    |
 | E(IMPR)=102.721    E(VDW )=23.303     E(CDIH)=15.115     E(NOE )=30.603     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1694.746        E(kin)=798.764       temperature=996.174    |
 | Etotal =895.982    grad(E)=102.795    E(BOND)=309.583    E(ANGL)=400.128    |
 | E(IMPR)=121.807    E(VDW )=21.114     E(CDIH)=14.832     E(NOE )=28.520     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1682.548        E(kin)=809.291       temperature=1009.303   |
 | Etotal =873.257    grad(E)=103.386    E(BOND)=311.688    E(ANGL)=363.507    |
 | E(IMPR)=138.229    E(VDW )=19.651     E(CDIH)=17.195     E(NOE )=22.987     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1696.077        E(kin)=794.919       temperature=991.379    |
 | Etotal =901.158    grad(E)=101.735    E(BOND)=334.663    E(ANGL)=415.702    |
 | E(IMPR)=89.550     E(VDW )=19.174     E(CDIH)=21.598     E(NOE )=20.470     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1700.599        E(kin)=785.994       temperature=980.248    |
 | Etotal =914.605    grad(E)=104.525    E(BOND)=301.826    E(ANGL)=414.631    |
 | E(IMPR)=137.472    E(VDW )=18.233     E(CDIH)=20.346     E(NOE )=22.096     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1682.288        E(kin)=818.011       temperature=1020.178   |
 | Etotal =864.278    grad(E)=100.236    E(BOND)=310.114    E(ANGL)=388.599    |
 | E(IMPR)=106.966    E(VDW )=17.372     E(CDIH)=20.076     E(NOE )=21.152     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1683.943        E(kin)=828.397       temperature=1033.131   |
 | Etotal =855.546    grad(E)=101.561    E(BOND)=295.183    E(ANGL)=385.394    |
 | E(IMPR)=120.721    E(VDW )=17.719     E(CDIH)=16.706     E(NOE )=19.822     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1677.352        E(kin)=762.760       temperature=951.272    |
 | Etotal =914.591    grad(E)=101.011    E(BOND)=305.621    E(ANGL)=426.827    |
 | E(IMPR)=115.508    E(VDW )=17.364     E(CDIH)=16.068     E(NOE )=33.204     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1680.402        E(kin)=796.015       temperature=992.745    |
 | Etotal =884.388    grad(E)=100.572    E(BOND)=297.303    E(ANGL)=434.861    |
 | E(IMPR)=91.971     E(VDW )=17.466     E(CDIH)=14.673     E(NOE )=28.114     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1687.743        E(kin)=802.902       temperature=1001.335   |
 | Etotal =884.841    grad(E)=103.501    E(BOND)=283.910    E(ANGL)=408.365    |
 | E(IMPR)=140.207    E(VDW )=18.201     E(CDIH)=17.270     E(NOE )=16.888     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1665.379        E(kin)=828.565       temperature=1033.341   |
 | Etotal =836.814    grad(E)=96.409     E(BOND)=299.316    E(ANGL)=372.593    |
 | E(IMPR)=113.863    E(VDW )=18.483     E(CDIH)=17.805     E(NOE )=14.753     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1698.691        E(kin)=772.475       temperature=963.388    |
 | Etotal =926.216    grad(E)=103.971    E(BOND)=316.793    E(ANGL)=406.845    |
 | E(IMPR)=128.635    E(VDW )=18.974     E(CDIH)=16.166     E(NOE )=38.801     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1677.571        E(kin)=797.290       temperature=994.336    |
 | Etotal =880.281    grad(E)=100.750    E(BOND)=301.115    E(ANGL)=391.802    |
 | E(IMPR)=136.241    E(VDW )=18.076     E(CDIH)=10.951     E(NOE )=22.096     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1658.952        E(kin)=844.236       temperature=1052.885   |
 | Etotal =814.716    grad(E)=94.086     E(BOND)=293.833    E(ANGL)=381.353    |
 | E(IMPR)=88.052     E(VDW )=16.976     E(CDIH)=15.649     E(NOE )=18.853     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1679.486        E(kin)=788.486       temperature=983.356    |
 | Etotal =891.001    grad(E)=100.622    E(BOND)=306.453    E(ANGL)=414.374    |
 | E(IMPR)=107.351    E(VDW )=17.289     E(CDIH)=19.224     E(NOE )=26.310     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1672.302        E(kin)=842.619       temperature=1050.868   |
 | Etotal =829.682    grad(E)=93.605     E(BOND)=315.756    E(ANGL)=354.441    |
 | E(IMPR)=102.259    E(VDW )=16.185     E(CDIH)=25.187     E(NOE )=15.855     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1675.199        E(kin)=827.387       temperature=1031.872   |
 | Etotal =847.811    grad(E)=95.417     E(BOND)=307.748    E(ANGL)=378.183    |
 | E(IMPR)=97.837     E(VDW )=16.107     E(CDIH)=28.993     E(NOE )=18.943     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1678.723        E(kin)=774.167       temperature=965.498    |
 | Etotal =904.556    grad(E)=100.042    E(BOND)=289.592    E(ANGL)=438.058    |
 | E(IMPR)=119.726    E(VDW )=16.535     E(CDIH)=27.848     E(NOE )=12.797     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1679.923        E(kin)=799.170       temperature=996.681    |
 | Etotal =880.753    grad(E)=99.433     E(BOND)=306.034    E(ANGL)=423.185    |
 | E(IMPR)=90.860     E(VDW )=16.987     E(CDIH)=24.415     E(NOE )=19.272     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1667.092        E(kin)=763.056       temperature=951.641    |
 | Etotal =904.036    grad(E)=98.399     E(BOND)=293.125    E(ANGL)=442.243    |
 | E(IMPR)=109.311    E(VDW )=17.277     E(CDIH)=22.360     E(NOE )=19.719     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1697.519        E(kin)=819.065       temperature=1021.493   |
 | Etotal =878.454    grad(E)=102.677    E(BOND)=276.309    E(ANGL)=418.596    |
 | E(IMPR)=120.841    E(VDW )=17.470     E(CDIH)=21.403     E(NOE )=23.835     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1679.780        E(kin)=809.002       temperature=1008.942   |
 | Etotal =870.778    grad(E)=101.271    E(BOND)=288.413    E(ANGL)=421.331    |
 | E(IMPR)=108.565    E(VDW )=16.728     E(CDIH)=21.788     E(NOE )=13.953     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1703.722        E(kin)=746.395       temperature=930.863    |
 | Etotal =957.326    grad(E)=104.172    E(BOND)=347.735    E(ANGL)=438.991    |
 | E(IMPR)=115.388    E(VDW )=15.519     E(CDIH)=21.665     E(NOE )=18.029     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2666.053        E(kin)=819.924       temperature=1022.563   |
 | Etotal =1846.129   grad(E)=122.176    E(BOND)=294.880    E(ANGL)=410.958    |
 | E(IMPR)=107.923    E(VDW )=10.232     E(CDIH)=1001.024   E(NOE )=21.112     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1522.495        E(kin)=761.856       temperature=950.144    |
 | Etotal =760.640    grad(E)=82.811     E(BOND)=191.456    E(ANGL)=383.569    |
 | E(IMPR)=92.328     E(VDW )=7.963      E(CDIH)=40.756     E(NOE )=44.568     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00015     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1524.971        E(kin)=761.856       temperature=950.144    |
 | Etotal =763.116    grad(E)=82.813     E(BOND)=191.456    E(ANGL)=383.569    |
 | E(IMPR)=92.328     E(VDW )=10.439     E(CDIH)=40.756     E(NOE )=44.568     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1518.774        E(kin)=734.947       temperature=916.586    |
 | Etotal =783.826    grad(E)=84.043     E(BOND)=225.883    E(ANGL)=347.372    |
 | E(IMPR)=83.988     E(VDW )=12.481     E(CDIH)=28.918     E(NOE )=85.185     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01843     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1522.800        E(kin)=734.947       temperature=916.586    |
 | Etotal =787.852    grad(E)=84.046     E(BOND)=225.883    E(ANGL)=347.372    |
 | E(IMPR)=83.988     E(VDW )=16.506     E(CDIH)=28.918     E(NOE )=85.185     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1499.594        E(kin)=677.849       temperature=845.376    |
 | Etotal =821.745    grad(E)=85.967     E(BOND)=229.835    E(ANGL)=358.377    |
 | E(IMPR)=104.545    E(VDW )=22.136     E(CDIH)=30.089     E(NOE )=76.763     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994560     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1506.916        E(kin)=677.849       temperature=845.376    |
 | Etotal =829.067    grad(E)=85.966     E(BOND)=229.835    E(ANGL)=358.377    |
 | E(IMPR)=104.545    E(VDW )=29.458     E(CDIH)=30.089     E(NOE )=76.763     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1390.622        E(kin)=614.164       temperature=765.951    |
 | Etotal =776.458    grad(E)=82.121     E(BOND)=213.496    E(ANGL)=369.302    |
 | E(IMPR)=76.113     E(VDW )=31.316     E(CDIH)=11.851     E(NOE )=74.380     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.957439     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1401.352        E(kin)=614.164       temperature=765.951    |
 | Etotal =787.189    grad(E)=82.125     E(BOND)=213.496    E(ANGL)=369.302    |
 | E(IMPR)=76.113     E(VDW )=42.046     E(CDIH)=11.851     E(NOE )=74.380     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1306.193        E(kin)=610.768       temperature=761.716    |
 | Etotal =695.425    grad(E)=80.356     E(BOND)=171.533    E(ANGL)=321.877    |
 | E(IMPR)=85.150     E(VDW )=16.799     E(CDIH)=48.710     E(NOE )=51.356     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01562     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1310.846        E(kin)=610.768       temperature=761.716    |
 | Etotal =700.078    grad(E)=80.356     E(BOND)=171.533    E(ANGL)=321.877    |
 | E(IMPR)=85.150     E(VDW )=21.452     E(CDIH)=48.710     E(NOE )=51.356     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1226.513        E(kin)=537.152       temperature=669.907    |
 | Etotal =689.361    grad(E)=81.415     E(BOND)=191.636    E(ANGL)=308.376    |
 | E(IMPR)=83.083     E(VDW )=24.554     E(CDIH)=37.092     E(NOE )=44.620     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.957009     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1233.887        E(kin)=537.152       temperature=669.907    |
 | Etotal =696.734    grad(E)=81.414     E(BOND)=191.636    E(ANGL)=308.376    |
 | E(IMPR)=83.083     E(VDW )=31.927     E(CDIH)=37.092     E(NOE )=44.620     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1182.639        E(kin)=510.606       temperature=636.800    |
 | Etotal =672.033    grad(E)=81.893     E(BOND)=177.884    E(ANGL)=277.995    |
 | E(IMPR)=78.827     E(VDW )=40.195     E(CDIH)=48.422     E(NOE )=48.710     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.979692     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1195.191        E(kin)=510.606       temperature=636.800    |
 | Etotal =684.585    grad(E)=81.901     E(BOND)=177.884    E(ANGL)=277.995    |
 | E(IMPR)=78.827     E(VDW )=52.747     E(CDIH)=48.422     E(NOE )=48.710     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1084.124        E(kin)=479.752       temperature=598.320    |
 | Etotal =604.373    grad(E)=73.875     E(BOND)=147.340    E(ANGL)=265.814    |
 | E(IMPR)=67.103     E(VDW )=31.480     E(CDIH)=53.753     E(NOE )=38.882     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997199     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1092.629        E(kin)=479.752       temperature=598.320    |
 | Etotal =612.877    grad(E)=73.890     E(BOND)=147.340    E(ANGL)=265.814    |
 | E(IMPR)=67.103     E(VDW )=39.984     E(CDIH)=53.753     E(NOE )=38.882     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=973.490         E(kin)=444.641       temperature=554.532    |
 | Etotal =528.849    grad(E)=68.556     E(BOND)=164.178    E(ANGL)=204.830    |
 | E(IMPR)=53.620     E(VDW )=26.326     E(CDIH)=16.310     E(NOE )=63.584     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00824     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=979.513         E(kin)=444.641       temperature=554.532    |
 | Etotal =534.872    grad(E)=68.556     E(BOND)=164.178    E(ANGL)=204.830    |
 | E(IMPR)=53.620     E(VDW )=32.350     E(CDIH)=16.310     E(NOE )=63.584     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=933.109         E(kin)=399.040       temperature=497.660    |
 | Etotal =534.070    grad(E)=69.794     E(BOND)=143.739    E(ANGL)=212.385    |
 | E(IMPR)=60.640     E(VDW )=28.233     E(CDIH)=18.359     E(NOE )=70.713     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995320     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=939.463         E(kin)=399.040       temperature=497.660    |
 | Etotal =540.424    grad(E)=69.800     E(BOND)=143.739    E(ANGL)=212.385    |
 | E(IMPR)=60.640     E(VDW )=34.587     E(CDIH)=18.359     E(NOE )=70.713     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=848.182         E(kin)=349.137       temperature=435.424    |
 | Etotal =499.045    grad(E)=66.556     E(BOND)=119.729    E(ANGL)=199.180    |
 | E(IMPR)=54.819     E(VDW )=30.121     E(CDIH)=14.493     E(NOE )=80.703     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967610     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=854.798         E(kin)=349.137       temperature=435.424    |
 | Etotal =505.661    grad(E)=66.592     E(BOND)=119.729    E(ANGL)=199.180    |
 | E(IMPR)=54.819     E(VDW )=36.737     E(CDIH)=14.493     E(NOE )=80.703     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=755.605         E(kin)=319.450       temperature=398.401    |
 | Etotal =436.155    grad(E)=59.356     E(BOND)=127.763    E(ANGL)=156.870    |
 | E(IMPR)=44.144     E(VDW )=32.703     E(CDIH)=27.415     E(NOE )=47.260     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996002     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=761.443         E(kin)=319.450       temperature=398.401    |
 | Etotal =441.993    grad(E)=59.372     E(BOND)=127.763    E(ANGL)=156.870    |
 | E(IMPR)=44.144     E(VDW )=38.540     E(CDIH)=27.415     E(NOE )=47.260     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=667.343         E(kin)=287.688       temperature=358.789    |
 | Etotal =379.655    grad(E)=54.655     E(BOND)=110.024    E(ANGL)=145.727    |
 | E(IMPR)=34.277     E(VDW )=22.252     E(CDIH)=15.112     E(NOE )=52.264     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02511     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=671.375         E(kin)=287.688       temperature=358.789    |
 | Etotal =383.687    grad(E)=54.662     E(BOND)=110.024    E(ANGL)=145.727    |
 | E(IMPR)=34.277     E(VDW )=26.283     E(CDIH)=15.112     E(NOE )=52.264     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=592.214         E(kin)=233.468       temperature=291.169    |
 | Etotal =358.745    grad(E)=54.666     E(BOND)=87.229     E(ANGL)=132.696    |
 | E(IMPR)=40.352     E(VDW )=17.740     E(CDIH)=21.531     E(NOE )=59.197     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.970563     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=593.071         E(kin)=233.468       temperature=291.169    |
 | Etotal =359.603    grad(E)=54.660     E(BOND)=87.229     E(ANGL)=132.696    |
 | E(IMPR)=40.352     E(VDW )=18.598     E(CDIH)=21.531     E(NOE )=59.197     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=516.606         E(kin)=193.454       temperature=241.266    |
 | Etotal =323.151    grad(E)=52.016     E(BOND)=80.420     E(ANGL)=125.932    |
 | E(IMPR)=29.330     E(VDW )=20.920     E(CDIH)=16.847     E(NOE )=49.702     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.965063     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=518.176         E(kin)=193.454       temperature=241.266    |
 | Etotal =324.721    grad(E)=52.022     E(BOND)=80.420     E(ANGL)=125.932    |
 | E(IMPR)=29.330     E(VDW )=22.490     E(CDIH)=16.847     E(NOE )=49.702     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=430.349         E(kin)=156.359       temperature=195.002    |
 | Etotal =273.990    grad(E)=45.996     E(BOND)=64.745     E(ANGL)=99.420     |
 | E(IMPR)=27.949     E(VDW )=12.376     E(CDIH)=15.145     E(NOE )=54.355     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975009     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=430.045         E(kin)=156.359       temperature=195.002    |
 | Etotal =273.686    grad(E)=46.015     E(BOND)=64.745     E(ANGL)=99.420     |
 | E(IMPR)=27.949     E(VDW )=12.072     E(CDIH)=15.145     E(NOE )=54.355     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=345.168         E(kin)=124.533       temperature=155.310    |
 | Etotal =220.635    grad(E)=39.406     E(BOND)=38.303     E(ANGL)=78.601     |
 | E(IMPR)=20.512     E(VDW )=7.371      E(CDIH)=11.068     E(NOE )=64.781     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03540     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=343.946         E(kin)=124.533       temperature=155.310    |
 | Etotal =219.413    grad(E)=39.430     E(BOND)=38.303     E(ANGL)=78.601     |
 | E(IMPR)=20.512     E(VDW )=6.149      E(CDIH)=11.068     E(NOE )=64.781     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=258.989         E(kin)=80.597        temperature=100.516    |
 | Etotal =178.392    grad(E)=34.220     E(BOND)=30.524     E(ANGL)=57.876     |
 | E(IMPR)=15.408     E(VDW )=3.495      E(CDIH)=9.777      E(NOE )=61.312     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00516     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =134.728    grad(E)=2.598      E(BOND)=4.607      E(ANGL)=22.584     |
 | E(IMPR)=3.592      E(VDW )=32.556     E(CDIH)=10.450     E(NOE )=60.938     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =130.082    grad(E)=2.039      E(BOND)=4.514      E(ANGL)=21.739     |
 | E(IMPR)=3.278      E(VDW )=29.484     E(CDIH)=10.396     E(NOE )=60.671     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.481    grad(E)=1.616      E(BOND)=4.878      E(ANGL)=21.423     |
 | E(IMPR)=3.074      E(VDW )=28.071     E(CDIH)=10.849     E(NOE )=59.185     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.323    grad(E)=1.467      E(BOND)=4.813      E(ANGL)=21.324     |
 | E(IMPR)=3.110      E(VDW )=27.088     E(CDIH)=11.179     E(NOE )=57.809     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0001 -----------------------
 | Etotal =124.036    grad(E)=1.236      E(BOND)=4.587      E(ANGL)=21.393     |
 | E(IMPR)=3.173      E(VDW )=26.226     E(CDIH)=10.903     E(NOE )=57.754     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.513    grad(E)=0.836      E(BOND)=4.433      E(ANGL)=21.342     |
 | E(IMPR)=3.516      E(VDW )=24.656     E(CDIH)=10.543     E(NOE )=58.024     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.469    grad(E)=1.040      E(BOND)=4.149      E(ANGL)=21.062     |
 | E(IMPR)=3.324      E(VDW )=23.840     E(CDIH)=10.892     E(NOE )=58.202     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.439    grad(E)=0.892      E(BOND)=4.066      E(ANGL)=20.725     |
 | E(IMPR)=3.365      E(VDW )=23.286     E(CDIH)=11.488     E(NOE )=57.508     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.659    grad(E)=0.995      E(BOND)=4.058      E(ANGL)=20.363     |
 | E(IMPR)=3.316      E(VDW )=23.093     E(CDIH)=11.505     E(NOE )=57.325     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.902    grad(E)=0.714      E(BOND)=3.949      E(ANGL)=20.222     |
 | E(IMPR)=3.336      E(VDW )=22.443     E(CDIH)=10.970     E(NOE )=57.981     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.203    grad(E)=0.965      E(BOND)=3.814      E(ANGL)=20.497     |
 | E(IMPR)=3.340      E(VDW )=22.059     E(CDIH)=10.617     E(NOE )=57.877     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.231    grad(E)=0.983      E(BOND)=3.490      E(ANGL)=20.885     |
 | E(IMPR)=3.419      E(VDW )=21.419     E(CDIH)=10.637     E(NOE )=57.382     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.368    grad(E)=0.890      E(BOND)=3.503      E(ANGL)=20.638     |
 | E(IMPR)=3.362      E(VDW )=20.929     E(CDIH)=10.612     E(NOE )=57.323     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.853    grad(E)=0.694      E(BOND)=3.494      E(ANGL)=20.660     |
 | E(IMPR)=3.384      E(VDW )=20.701     E(CDIH)=10.611     E(NOE )=57.002     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.312    grad(E)=0.808      E(BOND)=3.718      E(ANGL)=20.499     |
 | E(IMPR)=3.324      E(VDW )=20.379     E(CDIH)=10.483     E(NOE )=56.909     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.801    grad(E)=0.734      E(BOND)=3.756      E(ANGL)=20.231     |
 | E(IMPR)=3.306      E(VDW )=20.125     E(CDIH)=10.496     E(NOE )=56.887     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.312    grad(E)=0.927      E(BOND)=3.746      E(ANGL)=20.228     |
 | E(IMPR)=3.149      E(VDW )=19.578     E(CDIH)=11.146     E(NOE )=56.465     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.574    grad(E)=0.947      E(BOND)=3.711      E(ANGL)=19.933     |
 | E(IMPR)=3.235      E(VDW )=19.254     E(CDIH)=11.729     E(NOE )=55.713     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.976    grad(E)=0.729      E(BOND)=3.570      E(ANGL)=19.765     |
 | E(IMPR)=3.253      E(VDW )=18.740     E(CDIH)=11.501     E(NOE )=56.146     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.526    grad(E)=0.610      E(BOND)=3.749      E(ANGL)=19.798     |
 | E(IMPR)=3.170      E(VDW )=18.417     E(CDIH)=11.181     E(NOE )=56.212     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.229    grad(E)=0.579      E(BOND)=3.833      E(ANGL)=19.609     |
 | E(IMPR)=3.214      E(VDW )=18.390     E(CDIH)=11.508     E(NOE )=55.674     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.907    grad(E)=0.421      E(BOND)=3.661      E(ANGL)=19.580     |
 | E(IMPR)=3.205      E(VDW )=18.155     E(CDIH)=12.021     E(NOE )=55.284     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.713    grad(E)=0.475      E(BOND)=3.661      E(ANGL)=19.686     |
 | E(IMPR)=3.208      E(VDW )=18.017     E(CDIH)=12.059     E(NOE )=55.082     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.519    grad(E)=0.352      E(BOND)=3.548      E(ANGL)=19.755     |
 | E(IMPR)=3.255      E(VDW )=17.803     E(CDIH)=11.901     E(NOE )=55.257     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.373    grad(E)=0.374      E(BOND)=3.567      E(ANGL)=19.819     |
 | E(IMPR)=3.282      E(VDW )=17.624     E(CDIH)=11.843     E(NOE )=55.237     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.222    grad(E)=0.589      E(BOND)=3.616      E(ANGL)=19.546     |
 | E(IMPR)=3.240      E(VDW )=17.692     E(CDIH)=11.639     E(NOE )=55.489     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0001 -----------------------
 | Etotal =111.109    grad(E)=0.349      E(BOND)=3.621      E(ANGL)=19.458     |
 | E(IMPR)=3.190      E(VDW )=17.650     E(CDIH)=11.734     E(NOE )=55.456     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.045    grad(E)=0.235      E(BOND)=3.596      E(ANGL)=19.431     |
 | E(IMPR)=3.189      E(VDW )=17.568     E(CDIH)=11.783     E(NOE )=55.477     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.999    grad(E)=0.202      E(BOND)=3.591      E(ANGL)=19.450     |
 | E(IMPR)=3.172      E(VDW )=17.516     E(CDIH)=11.752     E(NOE )=55.518     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.961    grad(E)=0.175      E(BOND)=3.594      E(ANGL)=19.587     |
 | E(IMPR)=3.195      E(VDW )=17.455     E(CDIH)=11.679     E(NOE )=55.450     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.908    grad(E)=0.252      E(BOND)=3.602      E(ANGL)=19.690     |
 | E(IMPR)=3.230      E(VDW )=17.458     E(CDIH)=11.630     E(NOE )=55.297     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.820    grad(E)=0.313      E(BOND)=3.630      E(ANGL)=19.716     |
 | E(IMPR)=3.238      E(VDW )=17.410     E(CDIH)=11.687     E(NOE )=55.138     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.733    grad(E)=0.281      E(BOND)=3.601      E(ANGL)=19.643     |
 | E(IMPR)=3.232      E(VDW )=17.403     E(CDIH)=11.699     E(NOE )=55.154     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.640    grad(E)=0.237      E(BOND)=3.532      E(ANGL)=19.607     |
 | E(IMPR)=3.205      E(VDW )=17.363     E(CDIH)=11.805     E(NOE )=55.128     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.575    grad(E)=0.270      E(BOND)=3.464      E(ANGL)=19.509     |
 | E(IMPR)=3.230      E(VDW )=17.367     E(CDIH)=11.864     E(NOE )=55.139     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.511    grad(E)=0.233      E(BOND)=3.491      E(ANGL)=19.446     |
 | E(IMPR)=3.215      E(VDW )=17.224     E(CDIH)=11.969     E(NOE )=55.166     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.445    grad(E)=0.239      E(BOND)=3.527      E(ANGL)=19.451     |
 | E(IMPR)=3.210      E(VDW )=17.238     E(CDIH)=11.897     E(NOE )=55.121     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.409    grad(E)=0.184      E(BOND)=3.537      E(ANGL)=19.458     |
 | E(IMPR)=3.218      E(VDW )=17.295     E(CDIH)=11.894     E(NOE )=55.007     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.389    grad(E)=0.184      E(BOND)=3.546      E(ANGL)=19.502     |
 | E(IMPR)=3.219      E(VDW )=17.175     E(CDIH)=12.008     E(NOE )=54.938     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.352    grad(E)=0.215      E(BOND)=3.535      E(ANGL)=19.582     |
 | E(IMPR)=3.201      E(VDW )=17.138     E(CDIH)=12.022     E(NOE )=54.874     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.057 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.057  E(NOE)=  40.327

 NOEPRI: RMS diff. =   0.081,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.081,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.814733E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.881  Energy=    0.012 C=    1.000 Equil=  -70.065 Delta=   -6.184
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.775  Energy=    0.037 C=    1.000 Equil=  -31.762 Delta=  -10.987
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.867
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.86744     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.360502E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.509
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.509131     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.383
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.383359     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_22.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_22.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    23.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.194902141E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.11778     -0.14561     -0.03542
         ang. mom. [amu A/ps]  :  20513.91737 142373.37974  -2522.20956
         kin. ener. [Kcal/mol] :      1.16785
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1606.798        E(kin)=827.270       temperature=1031.725   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1946.365        E(kin)=804.223       temperature=1002.983   |
 | Etotal =1142.142   grad(E)=59.684     E(BOND)=221.211    E(ANGL)=371.531    |
 | E(IMPR)=94.532     E(VDW )=10.581     E(CDIH)=147.209    E(NOE )=297.077    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1825.746        E(kin)=821.559       temperature=1024.603   |
 | Etotal =1004.187   grad(E)=55.293     E(BOND)=204.478    E(ANGL)=375.873    |
 | E(IMPR)=71.700     E(VDW )=13.934     E(CDIH)=109.595    E(NOE )=228.607    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1773.773        E(kin)=813.380       temperature=1014.402   |
 | Etotal =960.393    grad(E)=55.198     E(BOND)=195.142    E(ANGL)=409.791    |
 | E(IMPR)=80.703     E(VDW )=17.659     E(CDIH)=89.065     E(NOE )=168.033    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1713.527        E(kin)=793.133       temperature=989.151    |
 | Etotal =920.394    grad(E)=53.646     E(BOND)=199.416    E(ANGL)=303.424    |
 | E(IMPR)=116.961    E(VDW )=19.642     E(CDIH)=98.156     E(NOE )=182.796    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1689.935        E(kin)=806.022       temperature=1005.226   |
 | Etotal =883.913    grad(E)=52.244     E(BOND)=215.644    E(ANGL)=324.134    |
 | E(IMPR)=82.466     E(VDW )=19.406     E(CDIH)=98.497     E(NOE )=143.767    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1648.362        E(kin)=806.290       temperature=1005.560   |
 | Etotal =842.072    grad(E)=51.787     E(BOND)=171.428    E(ANGL)=344.085    |
 | E(IMPR)=77.552     E(VDW )=17.381     E(CDIH)=93.005     E(NOE )=138.622    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1655.693        E(kin)=731.846       temperature=912.717    |
 | Etotal =923.847    grad(E)=56.438     E(BOND)=209.900    E(ANGL)=392.469    |
 | E(IMPR)=80.586     E(VDW )=17.218     E(CDIH)=87.788     E(NOE )=135.886    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1701.221        E(kin)=809.842       temperature=1009.990   |
 | Etotal =891.379    grad(E)=54.735     E(BOND)=220.280    E(ANGL)=336.027    |
 | E(IMPR)=72.077     E(VDW )=21.113     E(CDIH)=100.981    E(NOE )=140.901    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1718.767        E(kin)=799.579       temperature=997.191    |
 | Etotal =919.188    grad(E)=54.762     E(BOND)=185.261    E(ANGL)=370.407    |
 | E(IMPR)=92.548     E(VDW )=22.501     E(CDIH)=99.512     E(NOE )=148.958    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1723.971        E(kin)=797.230       temperature=994.262    |
 | Etotal =926.741    grad(E)=52.066     E(BOND)=181.187    E(ANGL)=373.093    |
 | E(IMPR)=98.076     E(VDW )=23.444     E(CDIH)=103.449    E(NOE )=147.492    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1777.405        E(kin)=815.862       temperature=1017.499   |
 | Etotal =961.542    grad(E)=55.784     E(BOND)=206.846    E(ANGL)=413.145    |
 | E(IMPR)=83.387     E(VDW )=25.393     E(CDIH)=98.496     E(NOE )=134.276    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1679.006        E(kin)=835.524       temperature=1042.020   |
 | Etotal =843.482    grad(E)=53.610     E(BOND)=182.621    E(ANGL)=337.294    |
 | E(IMPR)=88.227     E(VDW )=21.772     E(CDIH)=82.542     E(NOE )=131.025    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1664.564        E(kin)=800.792       temperature=998.704    |
 | Etotal =863.772    grad(E)=55.520     E(BOND)=197.089    E(ANGL)=333.238    |
 | E(IMPR)=100.208    E(VDW )=18.666     E(CDIH)=109.042    E(NOE )=105.528    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1623.422        E(kin)=781.389       temperature=974.505    |
 | Etotal =842.033    grad(E)=52.537     E(BOND)=177.207    E(ANGL)=368.432    |
 | E(IMPR)=75.919     E(VDW )=16.846     E(CDIH)=105.612    E(NOE )=98.017     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1604.687        E(kin)=807.767       temperature=1007.403   |
 | Etotal =796.920    grad(E)=53.367     E(BOND)=181.947    E(ANGL)=336.709    |
 | E(IMPR)=92.778     E(VDW )=15.657     E(CDIH)=91.098     E(NOE )=78.731     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1590.442        E(kin)=766.315       temperature=955.706    |
 | Etotal =824.127    grad(E)=54.900     E(BOND)=200.696    E(ANGL)=368.283    |
 | E(IMPR)=121.549    E(VDW )=15.832     E(CDIH)=82.317     E(NOE )=35.449     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1612.818        E(kin)=805.171       temperature=1004.165   |
 | Etotal =807.647    grad(E)=55.724     E(BOND)=184.892    E(ANGL)=415.499    |
 | E(IMPR)=78.879     E(VDW )=18.561     E(CDIH)=70.274     E(NOE )=39.542     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1599.860        E(kin)=799.239       temperature=996.767    |
 | Etotal =800.621    grad(E)=53.189     E(BOND)=192.371    E(ANGL)=383.678    |
 | E(IMPR)=93.726     E(VDW )=19.937     E(CDIH)=80.058     E(NOE )=30.851     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1623.961        E(kin)=820.689       temperature=1023.518   |
 | Etotal =803.272    grad(E)=52.496     E(BOND)=176.679    E(ANGL)=368.914    |
 | E(IMPR)=84.791     E(VDW )=20.731     E(CDIH)=88.859     E(NOE )=63.297     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1579.601        E(kin)=818.309       temperature=1020.550   |
 | Etotal =761.292    grad(E)=54.987     E(BOND)=202.036    E(ANGL)=348.897    |
 | E(IMPR)=77.849     E(VDW )=21.615     E(CDIH)=75.661     E(NOE )=35.234     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1539.195        E(kin)=787.074       temperature=981.595    |
 | Etotal =752.120    grad(E)=54.451     E(BOND)=226.686    E(ANGL)=333.512    |
 | E(IMPR)=81.006     E(VDW )=22.398     E(CDIH)=66.916     E(NOE )=21.604     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1570.605        E(kin)=797.272       temperature=994.313    |
 | Etotal =773.333    grad(E)=55.367     E(BOND)=200.200    E(ANGL)=403.437    |
 | E(IMPR)=76.273     E(VDW )=22.278     E(CDIH)=51.064     E(NOE )=20.082     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1551.890        E(kin)=811.259       temperature=1011.758   |
 | Etotal =740.630    grad(E)=51.534     E(BOND)=188.348    E(ANGL)=380.287    |
 | E(IMPR)=74.341     E(VDW )=21.576     E(CDIH)=51.957     E(NOE )=24.121     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1531.453        E(kin)=790.185       temperature=985.474    |
 | Etotal =741.268    grad(E)=53.113     E(BOND)=185.131    E(ANGL)=377.918    |
 | E(IMPR)=84.770     E(VDW )=20.814     E(CDIH)=44.519     E(NOE )=28.116     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1567.584        E(kin)=817.355       temperature=1019.359   |
 | Etotal =750.229    grad(E)=53.174     E(BOND)=176.152    E(ANGL)=326.407    |
 | E(IMPR)=115.428    E(VDW )=19.018     E(CDIH)=57.269     E(NOE )=55.955     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1526.494        E(kin)=835.807       temperature=1042.372   |
 | Etotal =690.687    grad(E)=53.708     E(BOND)=191.052    E(ANGL)=325.086    |
 | E(IMPR)=65.641     E(VDW )=19.173     E(CDIH)=50.192     E(NOE )=39.544     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1528.242        E(kin)=792.387       temperature=988.221    |
 | Etotal =735.856    grad(E)=51.646     E(BOND)=182.487    E(ANGL)=358.382    |
 | E(IMPR)=77.417     E(VDW )=24.856     E(CDIH)=68.973     E(NOE )=23.742     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1603.626        E(kin)=777.741       temperature=969.955    |
 | Etotal =825.885    grad(E)=54.446     E(BOND)=207.189    E(ANGL)=395.125    |
 | E(IMPR)=93.192     E(VDW )=32.424     E(CDIH)=75.034     E(NOE )=22.921     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1650.399        E(kin)=802.499       temperature=1000.832   |
 | Etotal =847.900    grad(E)=54.479     E(BOND)=198.877    E(ANGL)=432.424    |
 | E(IMPR)=84.458     E(VDW )=35.696     E(CDIH)=67.375     E(NOE )=29.070     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1592.990        E(kin)=805.289       temperature=1004.312   |
 | Etotal =787.701    grad(E)=55.077     E(BOND)=198.293    E(ANGL)=396.847    |
 | E(IMPR)=75.636     E(VDW )=35.258     E(CDIH)=52.376     E(NOE )=29.291     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1564.836        E(kin)=837.650       temperature=1044.670   |
 | Etotal =727.186    grad(E)=54.590     E(BOND)=189.857    E(ANGL)=342.582    |
 | E(IMPR)=83.930     E(VDW )=32.309     E(CDIH)=55.628     E(NOE )=22.880     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1542.771        E(kin)=828.911       temperature=1033.772   |
 | Etotal =713.860    grad(E)=55.137     E(BOND)=200.259    E(ANGL)=315.845    |
 | E(IMPR)=89.055     E(VDW )=31.402     E(CDIH)=62.423     E(NOE )=14.877     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1554.010        E(kin)=766.928       temperature=956.471    |
 | Etotal =787.081    grad(E)=55.515     E(BOND)=208.204    E(ANGL)=347.051    |
 | E(IMPR)=96.820     E(VDW )=32.310     E(CDIH)=58.545     E(NOE )=44.152     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1602.588        E(kin)=805.276       temperature=1004.295   |
 | Etotal =797.312    grad(E)=55.677     E(BOND)=248.923    E(ANGL)=344.982    |
 | E(IMPR)=80.786     E(VDW )=36.542     E(CDIH)=72.322     E(NOE )=13.757     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1606.066        E(kin)=802.627       temperature=1000.992   |
 | Etotal =803.439    grad(E)=57.012     E(BOND)=199.410    E(ANGL)=379.815    |
 | E(IMPR)=99.871     E(VDW )=45.166     E(CDIH)=59.974     E(NOE )=19.203     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1613.245        E(kin)=784.907       temperature=978.892    |
 | Etotal =828.339    grad(E)=57.151     E(BOND)=255.510    E(ANGL)=363.139    |
 | E(IMPR)=81.192     E(VDW )=47.133     E(CDIH)=67.778     E(NOE )=13.587     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1666.666        E(kin)=804.590       temperature=1003.441   |
 | Etotal =862.075    grad(E)=60.311     E(BOND)=247.171    E(ANGL)=414.600    |
 | E(IMPR)=74.994     E(VDW )=43.352     E(CDIH)=65.123     E(NOE )=16.835     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1569.854        E(kin)=827.330       temperature=1031.800   |
 | Etotal =742.524    grad(E)=54.823     E(BOND)=173.369    E(ANGL)=378.637    |
 | E(IMPR)=77.452     E(VDW )=33.375     E(CDIH)=51.032     E(NOE )=28.660     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1594.797        E(kin)=795.927       temperature=992.637    |
 | Etotal =798.870    grad(E)=57.847     E(BOND)=198.990    E(ANGL)=399.586    |
 | E(IMPR)=85.005     E(VDW )=29.802     E(CDIH)=53.478     E(NOE )=32.008     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1610.984        E(kin)=795.260       temperature=991.804    |
 | Etotal =815.724    grad(E)=58.926     E(BOND)=224.341    E(ANGL)=420.739    |
 | E(IMPR)=89.343     E(VDW )=29.154     E(CDIH)=33.245     E(NOE )=18.902     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1638.968        E(kin)=834.614       temperature=1040.885   |
 | Etotal =804.353    grad(E)=57.582     E(BOND)=230.807    E(ANGL)=358.275    |
 | E(IMPR)=103.987    E(VDW )=30.270     E(CDIH)=48.931     E(NOE )=32.083     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1609.104        E(kin)=814.656       temperature=1015.994   |
 | Etotal =794.448    grad(E)=59.397     E(BOND)=247.406    E(ANGL)=370.106    |
 | E(IMPR)=77.556     E(VDW )=34.183     E(CDIH)=46.283     E(NOE )=18.914     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1617.475        E(kin)=812.547       temperature=1013.363   |
 | Etotal =804.928    grad(E)=61.669     E(BOND)=242.312    E(ANGL)=374.019    |
 | E(IMPR)=85.664     E(VDW )=35.639     E(CDIH)=46.003     E(NOE )=21.292     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1636.640        E(kin)=792.907       temperature=988.870    |
 | Etotal =843.732    grad(E)=59.080     E(BOND)=228.778    E(ANGL)=424.240    |
 | E(IMPR)=98.433     E(VDW )=32.927     E(CDIH)=41.321     E(NOE )=18.034     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1616.186        E(kin)=833.473       temperature=1039.462   |
 | Etotal =782.713    grad(E)=58.623     E(BOND)=238.367    E(ANGL)=368.268    |
 | E(IMPR)=95.731     E(VDW )=25.972     E(CDIH)=30.641     E(NOE )=23.735     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1572.067        E(kin)=818.362       temperature=1020.616   |
 | Etotal =753.705    grad(E)=55.584     E(BOND)=214.575    E(ANGL)=368.323    |
 | E(IMPR)=99.733     E(VDW )=19.005     E(CDIH)=33.298     E(NOE )=18.771     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1569.762        E(kin)=769.473       temperature=959.644    |
 | Etotal =800.289    grad(E)=61.445     E(BOND)=233.471    E(ANGL)=415.241    |
 | E(IMPR)=71.766     E(VDW )=18.165     E(CDIH)=43.576     E(NOE )=18.069     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1570.465        E(kin)=790.673       temperature=986.083    |
 | Etotal =779.792    grad(E)=59.913     E(BOND)=236.892    E(ANGL)=371.264    |
 | E(IMPR)=82.707     E(VDW )=16.970     E(CDIH)=41.365     E(NOE )=30.593     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1549.813        E(kin)=789.385       temperature=984.477    |
 | Etotal =760.428    grad(E)=58.989     E(BOND)=230.239    E(ANGL)=350.046    |
 | E(IMPR)=95.605     E(VDW )=16.613     E(CDIH)=41.639     E(NOE )=26.287     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1545.704        E(kin)=824.561       temperature=1028.347   |
 | Etotal =721.142    grad(E)=57.303     E(BOND)=217.028    E(ANGL)=355.509    |
 | E(IMPR)=64.201     E(VDW )=15.910     E(CDIH)=47.988     E(NOE )=20.507     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1574.166        E(kin)=816.668       temperature=1018.503   |
 | Etotal =757.498    grad(E)=58.721     E(BOND)=223.092    E(ANGL)=379.601    |
 | E(IMPR)=82.929     E(VDW )=15.250     E(CDIH)=43.735     E(NOE )=12.891     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1604.283        E(kin)=812.331       temperature=1013.094   |
 | Etotal =791.952    grad(E)=59.417     E(BOND)=252.860    E(ANGL)=348.673    |
 | E(IMPR)=90.121     E(VDW )=16.001     E(CDIH)=45.670     E(NOE )=38.626     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1618.792        E(kin)=818.270       temperature=1020.501   |
 | Etotal =800.522    grad(E)=58.218     E(BOND)=216.645    E(ANGL)=372.442    |
 | E(IMPR)=89.635     E(VDW )=17.454     E(CDIH)=53.911     E(NOE )=50.435     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1604.300        E(kin)=798.927       temperature=996.378    |
 | Etotal =805.373    grad(E)=60.539     E(BOND)=263.435    E(ANGL)=354.038    |
 | E(IMPR)=71.529     E(VDW )=19.105     E(CDIH)=48.546     E(NOE )=48.720     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1616.737        E(kin)=824.599       temperature=1028.395   |
 | Etotal =792.137    grad(E)=59.090     E(BOND)=231.360    E(ANGL)=345.840    |
 | E(IMPR)=96.582     E(VDW )=18.090     E(CDIH)=58.071     E(NOE )=42.195     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1619.632        E(kin)=830.622       temperature=1035.906   |
 | Etotal =789.009    grad(E)=58.867     E(BOND)=248.513    E(ANGL)=353.179    |
 | E(IMPR)=77.049     E(VDW )=15.591     E(CDIH)=69.809     E(NOE )=24.868     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1631.171        E(kin)=791.347       temperature=986.924    |
 | Etotal =839.824    grad(E)=59.586     E(BOND)=233.774    E(ANGL)=402.353    |
 | E(IMPR)=91.407     E(VDW )=15.922     E(CDIH)=76.423     E(NOE )=19.944     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1613.364        E(kin)=804.365       temperature=1003.160   |
 | Etotal =808.998    grad(E)=59.055     E(BOND)=231.542    E(ANGL)=370.326    |
 | E(IMPR)=83.094     E(VDW )=19.121     E(CDIH)=67.611     E(NOE )=37.303     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1591.169        E(kin)=808.218       temperature=1007.965   |
 | Etotal =782.951    grad(E)=58.048     E(BOND)=215.074    E(ANGL)=364.936    |
 | E(IMPR)=87.515     E(VDW )=22.966     E(CDIH)=65.015     E(NOE )=27.444     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1606.321        E(kin)=784.374       temperature=978.228    |
 | Etotal =821.948    grad(E)=58.887     E(BOND)=228.039    E(ANGL)=377.203    |
 | E(IMPR)=94.972     E(VDW )=24.893     E(CDIH)=79.864     E(NOE )=16.976     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1588.741        E(kin)=845.173       temperature=1054.054   |
 | Etotal =743.567    grad(E)=58.136     E(BOND)=211.343    E(ANGL)=340.527    |
 | E(IMPR)=83.677     E(VDW )=24.506     E(CDIH)=60.791     E(NOE )=22.723     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1581.029        E(kin)=805.754       temperature=1004.891   |
 | Etotal =775.275    grad(E)=57.228     E(BOND)=224.874    E(ANGL)=374.728    |
 | E(IMPR)=79.629     E(VDW )=23.822     E(CDIH)=60.379     E(NOE )=11.843     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1623.763        E(kin)=749.694       temperature=934.977    |
 | Etotal =874.069    grad(E)=62.849     E(BOND)=231.422    E(ANGL)=414.415    |
 | E(IMPR)=128.328    E(VDW )=22.683     E(CDIH)=55.925     E(NOE )=21.296     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1595.291        E(kin)=820.839       temperature=1023.705   |
 | Etotal =774.452    grad(E)=62.280     E(BOND)=247.734    E(ANGL)=346.877    |
 | E(IMPR)=82.403     E(VDW )=22.740     E(CDIH)=54.356     E(NOE )=20.342     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1602.224        E(kin)=801.346       temperature=999.394    |
 | Etotal =800.879    grad(E)=59.271     E(BOND)=239.823    E(ANGL)=362.430    |
 | E(IMPR)=77.151     E(VDW )=23.015     E(CDIH)=72.997     E(NOE )=25.463     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1619.997        E(kin)=782.418       temperature=975.789    |
 | Etotal =837.578    grad(E)=63.010     E(BOND)=238.472    E(ANGL)=389.817    |
 | E(IMPR)=88.735     E(VDW )=19.338     E(CDIH)=80.099     E(NOE )=21.119     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1591.602        E(kin)=817.674       temperature=1019.758   |
 | Etotal =773.927    grad(E)=58.945     E(BOND)=223.658    E(ANGL)=361.639    |
 | E(IMPR)=78.907     E(VDW )=17.093     E(CDIH)=60.719     E(NOE )=31.912     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1579.908        E(kin)=855.870       temperature=1067.394   |
 | Etotal =724.038    grad(E)=58.984     E(BOND)=211.959    E(ANGL)=356.582    |
 | E(IMPR)=84.448     E(VDW )=15.860     E(CDIH)=40.974     E(NOE )=14.215     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1576.459        E(kin)=824.507       temperature=1028.279   |
 | Etotal =751.953    grad(E)=59.902     E(BOND)=241.026    E(ANGL)=361.257    |
 | E(IMPR)=90.103     E(VDW )=17.214     E(CDIH)=31.316     E(NOE )=11.037     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1552.763        E(kin)=815.844       temperature=1017.475   |
 | Etotal =736.919    grad(E)=59.067     E(BOND)=235.854    E(ANGL)=344.366    |
 | E(IMPR)=86.906     E(VDW )=17.184     E(CDIH)=30.381     E(NOE )=22.228     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1545.186        E(kin)=802.558       temperature=1000.905   |
 | Etotal =742.628    grad(E)=59.854     E(BOND)=209.436    E(ANGL)=365.332    |
 | E(IMPR)=88.387     E(VDW )=17.638     E(CDIH)=38.633     E(NOE )=23.202     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1580.901        E(kin)=781.508       temperature=974.653    |
 | Etotal =799.394    grad(E)=62.796     E(BOND)=221.304    E(ANGL)=398.474    |
 | E(IMPR)=90.519     E(VDW )=20.465     E(CDIH)=34.748     E(NOE )=33.884     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1624.486        E(kin)=802.923       temperature=1001.361   |
 | Etotal =821.563    grad(E)=63.141     E(BOND)=253.888    E(ANGL)=367.980    |
 | E(IMPR)=98.716     E(VDW )=21.172     E(CDIH)=35.384     E(NOE )=44.425     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1596.049        E(kin)=821.497       temperature=1024.525   |
 | Etotal =774.552    grad(E)=62.436     E(BOND)=251.703    E(ANGL)=363.360    |
 | E(IMPR)=72.624     E(VDW )=21.576     E(CDIH)=38.481     E(NOE )=26.809     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1621.418        E(kin)=798.453       temperature=995.787    |
 | Etotal =822.964    grad(E)=61.223     E(BOND)=230.065    E(ANGL)=403.466    |
 | E(IMPR)=98.508     E(VDW )=22.120     E(CDIH)=38.608     E(NOE )=30.197     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1635.459        E(kin)=829.301       temperature=1034.258   |
 | Etotal =806.159    grad(E)=62.515     E(BOND)=252.306    E(ANGL)=356.667    |
 | E(IMPR)=95.707     E(VDW )=21.378     E(CDIH)=39.281     E(NOE )=40.820     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1627.700        E(kin)=759.501       temperature=947.208    |
 | Etotal =868.199    grad(E)=63.634     E(BOND)=274.476    E(ANGL)=405.336    |
 | E(IMPR)=96.999     E(VDW )=19.739     E(CDIH)=32.669     E(NOE )=38.981     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1618.072        E(kin)=810.387       temperature=1010.669   |
 | Etotal =807.686    grad(E)=61.912     E(BOND)=246.067    E(ANGL)=385.895    |
 | E(IMPR)=89.312     E(VDW )=20.453     E(CDIH)=28.831     E(NOE )=37.128     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1629.629        E(kin)=787.543       temperature=982.180    |
 | Etotal =842.086    grad(E)=65.244     E(BOND)=237.880    E(ANGL)=423.197    |
 | E(IMPR)=107.711    E(VDW )=18.228     E(CDIH)=24.508     E(NOE )=30.563     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1669.395        E(kin)=755.725       temperature=942.498    |
 | Etotal =913.670    grad(E)=68.039     E(BOND)=296.387    E(ANGL)=436.409    |
 | E(IMPR)=100.174    E(VDW )=18.047     E(CDIH)=38.971     E(NOE )=23.682     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1672.331        E(kin)=836.178       temperature=1042.835   |
 | Etotal =836.154    grad(E)=61.798     E(BOND)=246.265    E(ANGL)=389.709    |
 | E(IMPR)=106.812    E(VDW )=19.034     E(CDIH)=42.717     E(NOE )=31.617     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1618.238        E(kin)=815.330       temperature=1016.835   |
 | Etotal =802.908    grad(E)=60.233     E(BOND)=228.526    E(ANGL)=378.956    |
 | E(IMPR)=89.880     E(VDW )=20.046     E(CDIH)=40.080     E(NOE )=45.421     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1631.541        E(kin)=824.109       temperature=1027.784   |
 | Etotal =807.432    grad(E)=63.428     E(BOND)=271.504    E(ANGL)=353.166    |
 | E(IMPR)=81.410     E(VDW )=21.677     E(CDIH)=50.450     E(NOE )=29.224     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1651.582        E(kin)=794.036       temperature=990.278    |
 | Etotal =857.545    grad(E)=65.451     E(BOND)=272.222    E(ANGL)=403.370    |
 | E(IMPR)=82.106     E(VDW )=21.582     E(CDIH)=46.287     E(NOE )=31.979     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1692.546        E(kin)=756.301       temperature=943.216    |
 | Etotal =936.245    grad(E)=67.461     E(BOND)=291.355    E(ANGL)=451.971    |
 | E(IMPR)=95.014     E(VDW )=22.667     E(CDIH)=28.032     E(NOE )=47.206     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1653.634        E(kin)=804.732       temperature=1003.617   |
 | Etotal =848.902    grad(E)=61.527     E(BOND)=239.624    E(ANGL)=397.899    |
 | E(IMPR)=92.047     E(VDW )=23.348     E(CDIH)=40.158     E(NOE )=55.825     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1667.674        E(kin)=824.161       temperature=1027.848   |
 | Etotal =843.513    grad(E)=63.597     E(BOND)=215.764    E(ANGL)=415.477    |
 | E(IMPR)=87.814     E(VDW )=23.878     E(CDIH)=41.190     E(NOE )=59.390     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1617.249        E(kin)=814.713       temperature=1016.066   |
 | Etotal =802.536    grad(E)=62.173     E(BOND)=224.775    E(ANGL)=389.233    |
 | E(IMPR)=76.459     E(VDW )=23.097     E(CDIH)=32.292     E(NOE )=56.679     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1660.361        E(kin)=800.103       temperature=997.844    |
 | Etotal =860.259    grad(E)=65.118     E(BOND)=269.926    E(ANGL)=382.331    |
 | E(IMPR)=92.724     E(VDW )=25.111     E(CDIH)=37.736     E(NOE )=52.430     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1632.154        E(kin)=805.277       temperature=1004.297   |
 | Etotal =826.877    grad(E)=65.052     E(BOND)=265.525    E(ANGL)=374.413    |
 | E(IMPR)=76.835     E(VDW )=23.507     E(CDIH)=27.236     E(NOE )=59.361     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1639.290        E(kin)=823.090       temperature=1026.512   |
 | Etotal =816.199    grad(E)=64.275     E(BOND)=272.721    E(ANGL)=346.932    |
 | E(IMPR)=96.867     E(VDW )=21.846     E(CDIH)=31.656     E(NOE )=46.178     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1627.793        E(kin)=773.931       temperature=965.204    |
 | Etotal =853.862    grad(E)=63.438     E(BOND)=253.385    E(ANGL)=395.013    |
 | E(IMPR)=90.147     E(VDW )=19.205     E(CDIH)=35.213     E(NOE )=60.900     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1604.782        E(kin)=798.138       temperature=995.394    |
 | Etotal =806.644    grad(E)=61.343     E(BOND)=239.443    E(ANGL)=380.009    |
 | E(IMPR)=97.623     E(VDW )=21.114     E(CDIH)=25.895     E(NOE )=42.560     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1617.756        E(kin)=796.265       temperature=993.058    |
 | Etotal =821.491    grad(E)=64.109     E(BOND)=231.599    E(ANGL)=434.628    |
 | E(IMPR)=83.777     E(VDW )=22.448     E(CDIH)=24.096     E(NOE )=24.941     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1622.993        E(kin)=848.090       temperature=1057.691   |
 | Etotal =774.903    grad(E)=60.696     E(BOND)=229.768    E(ANGL)=393.127    |
 | E(IMPR)=71.523     E(VDW )=21.735     E(CDIH)=33.402     E(NOE )=25.347     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1627.918        E(kin)=794.164       temperature=990.438    |
 | Etotal =833.754    grad(E)=63.863     E(BOND)=265.814    E(ANGL)=371.409    |
 | E(IMPR)=96.678     E(VDW )=22.116     E(CDIH)=51.460     E(NOE )=26.276     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1605.485        E(kin)=781.059       temperature=974.094    |
 | Etotal =824.426    grad(E)=64.922     E(BOND)=251.451    E(ANGL)=406.675    |
 | E(IMPR)=79.730     E(VDW )=22.300     E(CDIH)=42.943     E(NOE )=21.327     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1637.362        E(kin)=837.403       temperature=1044.363   |
 | Etotal =799.958    grad(E)=61.237     E(BOND)=229.017    E(ANGL)=413.322    |
 | E(IMPR)=72.440     E(VDW )=24.798     E(CDIH)=41.717     E(NOE )=18.665     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1609.558        E(kin)=777.310       temperature=969.418    |
 | Etotal =832.248    grad(E)=66.719     E(BOND)=279.440    E(ANGL)=370.840    |
 | E(IMPR)=96.939     E(VDW )=27.035     E(CDIH)=36.985     E(NOE )=21.009     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1621.789        E(kin)=789.341       temperature=984.422    |
 | Etotal =832.448    grad(E)=64.069     E(BOND)=245.780    E(ANGL)=391.078    |
 | E(IMPR)=103.816    E(VDW )=30.287     E(CDIH)=45.207     E(NOE )=16.281     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1631.633        E(kin)=825.282       temperature=1029.246   |
 | Etotal =806.351    grad(E)=64.083     E(BOND)=266.867    E(ANGL)=354.936    |
 | E(IMPR)=87.067     E(VDW )=30.745     E(CDIH)=43.291     E(NOE )=23.447     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1633.216        E(kin)=798.992       temperature=996.459    |
 | Etotal =834.225    grad(E)=62.739     E(BOND)=255.149    E(ANGL)=407.293    |
 | E(IMPR)=97.909     E(VDW )=26.335     E(CDIH)=40.233     E(NOE )=7.306      |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1607.403        E(kin)=824.172       temperature=1027.862   |
 | Etotal =783.230    grad(E)=62.950     E(BOND)=263.945    E(ANGL)=364.551    |
 | E(IMPR)=74.083     E(VDW )=22.886     E(CDIH)=41.673     E(NOE )=16.093     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1616.610        E(kin)=790.992       temperature=986.481    |
 | Etotal =825.618    grad(E)=65.447     E(BOND)=261.221    E(ANGL)=397.191    |
 | E(IMPR)=93.572     E(VDW )=21.392     E(CDIH)=31.598     E(NOE )=20.645     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1574.700        E(kin)=817.635       temperature=1019.709   |
 | Etotal =757.065    grad(E)=65.395     E(BOND)=259.274    E(ANGL)=353.168    |
 | E(IMPR)=84.487     E(VDW )=22.270     E(CDIH)=26.606     E(NOE )=11.260     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1604.983        E(kin)=722.921       temperature=901.587    |
 | Etotal =882.063    grad(E)=66.891     E(BOND)=311.165    E(ANGL)=432.494    |
 | E(IMPR)=70.518     E(VDW )=21.571     E(CDIH)=36.777     E(NOE )=9.537      |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1603.928        E(kin)=841.794       temperature=1049.839   |
 | Etotal =762.134    grad(E)=61.630     E(BOND)=249.898    E(ANGL)=351.220    |
 | E(IMPR)=79.604     E(VDW )=19.677     E(CDIH)=40.997     E(NOE )=20.738     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1585.259        E(kin)=794.423       temperature=990.760    |
 | Etotal =790.836    grad(E)=64.218     E(BOND)=241.457    E(ANGL)=372.108    |
 | E(IMPR)=99.868     E(VDW )=17.638     E(CDIH)=35.685     E(NOE )=24.081     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1609.714        E(kin)=799.832       temperature=997.506    |
 | Etotal =809.883    grad(E)=61.911     E(BOND)=238.780    E(ANGL)=368.238    |
 | E(IMPR)=107.220    E(VDW )=18.655     E(CDIH)=39.262     E(NOE )=37.728     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1622.178        E(kin)=822.719       temperature=1026.049   |
 | Etotal =799.460    grad(E)=64.856     E(BOND)=284.858    E(ANGL)=363.883    |
 | E(IMPR)=80.056     E(VDW )=20.111     E(CDIH)=31.520     E(NOE )=19.030     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1624.588        E(kin)=810.811       temperature=1011.199   |
 | Etotal =813.777    grad(E)=64.721     E(BOND)=258.502    E(ANGL)=387.460    |
 | E(IMPR)=78.200     E(VDW )=20.470     E(CDIH)=40.459     E(NOE )=28.686     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1622.870        E(kin)=812.005       temperature=1012.688   |
 | Etotal =810.865    grad(E)=64.772     E(BOND)=257.777    E(ANGL)=389.558    |
 | E(IMPR)=79.451     E(VDW )=22.654     E(CDIH)=43.732     E(NOE )=17.693     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1646.927        E(kin)=801.381       temperature=999.439    |
 | Etotal =845.546    grad(E)=64.000     E(BOND)=268.006    E(ANGL)=396.870    |
 | E(IMPR)=94.494     E(VDW )=23.098     E(CDIH)=53.658     E(NOE )=9.420      |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1659.589        E(kin)=785.541       temperature=979.684    |
 | Etotal =874.048    grad(E)=64.775     E(BOND)=301.537    E(ANGL)=383.907    |
 | E(IMPR)=91.815     E(VDW )=23.611     E(CDIH)=54.355     E(NOE )=18.823     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1650.400        E(kin)=797.907       temperature=995.105    |
 | Etotal =852.493    grad(E)=67.912     E(BOND)=281.291    E(ANGL)=392.679    |
 | E(IMPR)=85.352     E(VDW )=22.297     E(CDIH)=47.580     E(NOE )=23.294     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1640.649        E(kin)=779.089       temperature=971.637    |
 | Etotal =861.560    grad(E)=67.881     E(BOND)=283.103    E(ANGL)=399.514    |
 | E(IMPR)=105.674    E(VDW )=22.672     E(CDIH)=40.300     E(NOE )=10.297     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1628.803        E(kin)=805.342       temperature=1004.378   |
 | Etotal =823.460    grad(E)=67.092     E(BOND)=262.960    E(ANGL)=393.266    |
 | E(IMPR)=86.526     E(VDW )=22.662     E(CDIH)=38.071     E(NOE )=19.974     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1620.017        E(kin)=860.603       temperature=1073.297   |
 | Etotal =759.414    grad(E)=65.359     E(BOND)=243.445    E(ANGL)=371.746    |
 | E(IMPR)=65.524     E(VDW )=21.903     E(CDIH)=39.987     E(NOE )=16.809     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1600.195        E(kin)=761.713       temperature=949.966    |
 | Etotal =838.483    grad(E)=66.995     E(BOND)=255.470    E(ANGL)=428.621    |
 | E(IMPR)=97.944     E(VDW )=21.167     E(CDIH)=24.418     E(NOE )=10.862     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1622.158        E(kin)=778.097       temperature=970.399    |
 | Etotal =844.061    grad(E)=68.593     E(BOND)=308.624    E(ANGL)=361.508    |
 | E(IMPR)=97.431     E(VDW )=18.864     E(CDIH)=22.163     E(NOE )=35.471     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1595.830        E(kin)=808.201       temperature=1007.944   |
 | Etotal =787.629    grad(E)=65.419     E(BOND)=255.799    E(ANGL)=367.777    |
 | E(IMPR)=89.350     E(VDW )=16.561     E(CDIH)=32.335     E(NOE )=25.808     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1581.197        E(kin)=808.825       temperature=1008.721   |
 | Etotal =772.373    grad(E)=67.437     E(BOND)=269.148    E(ANGL)=352.057    |
 | E(IMPR)=83.141     E(VDW )=16.309     E(CDIH)=31.717     E(NOE )=20.000     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1610.041        E(kin)=811.783       temperature=1012.410   |
 | Etotal =798.259    grad(E)=66.460     E(BOND)=261.921    E(ANGL)=393.113    |
 | E(IMPR)=71.976     E(VDW )=19.731     E(CDIH)=39.841     E(NOE )=11.677     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1599.994        E(kin)=773.572       temperature=964.756    |
 | Etotal =826.422    grad(E)=66.717     E(BOND)=274.202    E(ANGL)=393.370    |
 | E(IMPR)=86.742     E(VDW )=21.590     E(CDIH)=27.294     E(NOE )=23.223     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1609.699        E(kin)=830.174       temperature=1035.347   |
 | Etotal =779.525    grad(E)=63.680     E(BOND)=239.802    E(ANGL)=383.813    |
 | E(IMPR)=78.408     E(VDW )=22.325     E(CDIH)=30.746     E(NOE )=24.431     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1634.648        E(kin)=777.422       temperature=969.558    |
 | Etotal =857.225    grad(E)=68.844     E(BOND)=283.923    E(ANGL)=401.175    |
 | E(IMPR)=77.325     E(VDW )=22.785     E(CDIH)=49.294     E(NOE )=22.723     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1648.342        E(kin)=813.743       temperature=1014.855   |
 | Etotal =834.599    grad(E)=67.531     E(BOND)=295.706    E(ANGL)=378.328    |
 | E(IMPR)=66.972     E(VDW )=21.334     E(CDIH)=54.231     E(NOE )=18.027     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1636.053        E(kin)=781.946       temperature=975.200    |
 | Etotal =854.107    grad(E)=67.272     E(BOND)=280.595    E(ANGL)=416.681    |
 | E(IMPR)=72.552     E(VDW )=21.381     E(CDIH)=38.361     E(NOE )=24.537     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1645.944        E(kin)=786.015       temperature=980.274    |
 | Etotal =859.929    grad(E)=65.561     E(BOND)=289.603    E(ANGL)=403.383    |
 | E(IMPR)=76.736     E(VDW )=20.396     E(CDIH)=33.769     E(NOE )=36.043     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1637.912        E(kin)=792.124       temperature=987.894    |
 | Etotal =845.787    grad(E)=65.097     E(BOND)=299.546    E(ANGL)=369.053    |
 | E(IMPR)=89.239     E(VDW )=20.464     E(CDIH)=38.687     E(NOE )=28.799     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1643.797        E(kin)=800.972       temperature=998.928    |
 | Etotal =842.825    grad(E)=66.398     E(BOND)=263.188    E(ANGL)=429.450    |
 | E(IMPR)=73.859     E(VDW )=19.635     E(CDIH)=37.727     E(NOE )=18.966     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1625.990        E(kin)=801.655       temperature=999.780    |
 | Etotal =824.335    grad(E)=66.379     E(BOND)=276.816    E(ANGL)=388.931    |
 | E(IMPR)=81.617     E(VDW )=21.704     E(CDIH)=28.280     E(NOE )=26.987     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1628.138        E(kin)=745.666       temperature=929.954    |
 | Etotal =882.471    grad(E)=68.405     E(BOND)=314.299    E(ANGL)=410.513    |
 | E(IMPR)=75.652     E(VDW )=22.817     E(CDIH)=29.939     E(NOE )=29.252     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1650.705        E(kin)=768.128       temperature=957.967    |
 | Etotal =882.577    grad(E)=67.232     E(BOND)=300.678    E(ANGL)=404.108    |
 | E(IMPR)=99.207     E(VDW )=22.982     E(CDIH)=43.802     E(NOE )=11.800     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1657.223        E(kin)=800.334       temperature=998.133    |
 | Etotal =856.889    grad(E)=65.672     E(BOND)=273.826    E(ANGL)=430.380    |
 | E(IMPR)=63.562     E(VDW )=22.988     E(CDIH)=47.134     E(NOE )=18.999     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1622.891        E(kin)=805.901       temperature=1005.075   |
 | Etotal =816.990    grad(E)=63.244     E(BOND)=272.758    E(ANGL)=362.782    |
 | E(IMPR)=90.917     E(VDW )=23.543     E(CDIH)=47.536     E(NOE )=19.454     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1653.713        E(kin)=831.498       temperature=1036.998   |
 | Etotal =822.215    grad(E)=67.246     E(BOND)=276.255    E(ANGL)=374.696    |
 | E(IMPR)=88.287     E(VDW )=22.053     E(CDIH)=47.775     E(NOE )=13.148     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1620.647        E(kin)=833.298       temperature=1039.243   |
 | Etotal =787.349    grad(E)=64.951     E(BOND)=269.261    E(ANGL)=371.651    |
 | E(IMPR)=72.049     E(VDW )=20.062     E(CDIH)=44.927     E(NOE )=9.399      |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1623.778        E(kin)=773.729       temperature=964.952    |
 | Etotal =850.049    grad(E)=68.531     E(BOND)=266.457    E(ANGL)=401.906    |
 | E(IMPR)=112.292    E(VDW )=17.702     E(CDIH)=37.567     E(NOE )=14.124     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1606.555        E(kin)=835.865       temperature=1042.444   |
 | Etotal =770.690    grad(E)=64.576     E(BOND)=279.971    E(ANGL)=331.630    |
 | E(IMPR)=66.906     E(VDW )=15.818     E(CDIH)=60.931     E(NOE )=15.434     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1622.076        E(kin)=784.991       temperature=978.998    |
 | Etotal =837.085    grad(E)=67.181     E(BOND)=295.427    E(ANGL)=357.989    |
 | E(IMPR)=99.818     E(VDW )=15.781     E(CDIH)=53.815     E(NOE )=14.255     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1604.855        E(kin)=786.886       temperature=981.361    |
 | Etotal =817.969    grad(E)=67.411     E(BOND)=309.841    E(ANGL)=355.659    |
 | E(IMPR)=81.209     E(VDW )=17.270     E(CDIH)=39.324     E(NOE )=14.665     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1599.532        E(kin)=815.715       temperature=1017.314   |
 | Etotal =783.817    grad(E)=66.023     E(BOND)=268.792    E(ANGL)=356.238    |
 | E(IMPR)=88.654     E(VDW )=19.795     E(CDIH)=39.829     E(NOE )=10.509     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1578.966        E(kin)=772.830       temperature=963.831    |
 | Etotal =806.136    grad(E)=69.618     E(BOND)=286.334    E(ANGL)=369.345    |
 | E(IMPR)=77.338     E(VDW )=20.292     E(CDIH)=42.628     E(NOE )=10.198     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1608.196        E(kin)=786.533       temperature=980.921    |
 | Etotal =821.662    grad(E)=66.658     E(BOND)=280.535    E(ANGL)=395.644    |
 | E(IMPR)=67.951     E(VDW )=20.737     E(CDIH)=48.071     E(NOE )=8.724      |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1635.684        E(kin)=802.520       temperature=1000.859   |
 | Etotal =833.164    grad(E)=69.057     E(BOND)=276.622    E(ANGL)=396.759    |
 | E(IMPR)=76.748     E(VDW )=23.211     E(CDIH)=40.136     E(NOE )=19.688     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1619.432        E(kin)=784.333       temperature=978.177    |
 | Etotal =835.098    grad(E)=67.025     E(BOND)=289.623    E(ANGL)=391.142    |
 | E(IMPR)=70.651     E(VDW )=25.551     E(CDIH)=38.452     E(NOE )=19.679     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1664.318        E(kin)=764.661       temperature=953.642    |
 | Etotal =899.658    grad(E)=71.670     E(BOND)=311.173    E(ANGL)=410.671    |
 | E(IMPR)=85.858     E(VDW )=29.177     E(CDIH)=36.051     E(NOE )=26.728     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1641.018        E(kin)=818.892       temperature=1021.276   |
 | Etotal =822.127    grad(E)=67.599     E(BOND)=272.133    E(ANGL)=383.754    |
 | E(IMPR)=75.484     E(VDW )=28.179     E(CDIH)=33.572     E(NOE )=29.005     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1632.204        E(kin)=783.370       temperature=976.975    |
 | Etotal =848.834    grad(E)=69.646     E(BOND)=301.252    E(ANGL)=394.437    |
 | E(IMPR)=71.734     E(VDW )=26.095     E(CDIH)=30.184     E(NOE )=25.131     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1615.986        E(kin)=810.090       temperature=1010.300   |
 | Etotal =805.895    grad(E)=67.226     E(BOND)=277.620    E(ANGL)=370.537    |
 | E(IMPR)=76.107     E(VDW )=25.096     E(CDIH)=31.001     E(NOE )=25.534     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1620.923        E(kin)=801.572       temperature=999.677    |
 | Etotal =819.350    grad(E)=67.496     E(BOND)=277.691    E(ANGL)=401.874    |
 | E(IMPR)=64.797     E(VDW )=24.519     E(CDIH)=30.630     E(NOE )=19.839     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1612.126        E(kin)=790.468       temperature=985.828    |
 | Etotal =821.658    grad(E)=68.378     E(BOND)=288.093    E(ANGL)=384.367    |
 | E(IMPR)=78.733     E(VDW )=22.965     E(CDIH)=24.329     E(NOE )=23.170     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1601.273        E(kin)=832.018       temperature=1037.647   |
 | Etotal =769.255    grad(E)=68.621     E(BOND)=246.581    E(ANGL)=374.833    |
 | E(IMPR)=71.722     E(VDW )=22.296     E(CDIH)=28.835     E(NOE )=24.988     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1631.062        E(kin)=773.531       temperature=964.705    |
 | Etotal =857.531    grad(E)=69.605     E(BOND)=277.154    E(ANGL)=427.090    |
 | E(IMPR)=79.869     E(VDW )=19.759     E(CDIH)=42.561     E(NOE )=11.100     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1607.188        E(kin)=829.697       temperature=1034.753   |
 | Etotal =777.490    grad(E)=67.910     E(BOND)=293.564    E(ANGL)=356.373    |
 | E(IMPR)=66.678     E(VDW )=18.172     E(CDIH)=29.463     E(NOE )=13.241     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1604.301        E(kin)=780.414       temperature=973.290    |
 | Etotal =823.887    grad(E)=68.476     E(BOND)=279.065    E(ANGL)=383.319    |
 | E(IMPR)=90.543     E(VDW )=18.825     E(CDIH)=31.787     E(NOE )=20.349     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1620.380        E(kin)=813.254       temperature=1014.246   |
 | Etotal =807.125    grad(E)=67.673     E(BOND)=283.469    E(ANGL)=358.470    |
 | E(IMPR)=87.107     E(VDW )=19.244     E(CDIH)=46.752     E(NOE )=12.083     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1609.797        E(kin)=786.878       temperature=981.350    |
 | Etotal =822.919    grad(E)=68.749     E(BOND)=280.065    E(ANGL)=382.830    |
 | E(IMPR)=89.533     E(VDW )=19.468     E(CDIH)=31.399     E(NOE )=19.623     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1612.055        E(kin)=790.503       temperature=985.871    |
 | Etotal =821.553    grad(E)=69.110     E(BOND)=277.865    E(ANGL)=388.445    |
 | E(IMPR)=87.635     E(VDW )=20.419     E(CDIH)=29.535     E(NOE )=17.653     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1582.208        E(kin)=820.237       temperature=1022.954   |
 | Etotal =761.971    grad(E)=65.236     E(BOND)=270.527    E(ANGL)=347.567    |
 | E(IMPR)=46.499     E(VDW )=20.353     E(CDIH)=44.666     E(NOE )=32.360     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1627.798        E(kin)=828.506       temperature=1033.267   |
 | Etotal =799.292    grad(E)=67.178     E(BOND)=266.275    E(ANGL)=368.492    |
 | E(IMPR)=81.276     E(VDW )=20.088     E(CDIH)=40.893     E(NOE )=22.268     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1632.130        E(kin)=805.833       temperature=1004.990   |
 | Etotal =826.297    grad(E)=68.380     E(BOND)=298.438    E(ANGL)=382.441    |
 | E(IMPR)=70.751     E(VDW )=18.877     E(CDIH)=35.767     E(NOE )=20.022     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1633.475        E(kin)=823.388       temperature=1026.884   |
 | Etotal =810.087    grad(E)=66.881     E(BOND)=284.112    E(ANGL)=351.689    |
 | E(IMPR)=76.275     E(VDW )=19.157     E(CDIH)=48.659     E(NOE )=30.195     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1636.089        E(kin)=812.145       temperature=1012.863   |
 | Etotal =823.944    grad(E)=69.862     E(BOND)=309.004    E(ANGL)=378.763    |
 | E(IMPR)=58.323     E(VDW )=17.974     E(CDIH)=45.310     E(NOE )=14.570     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1615.437        E(kin)=755.743       temperature=942.520    |
 | Etotal =859.694    grad(E)=68.846     E(BOND)=324.867    E(ANGL)=357.742    |
 | E(IMPR)=95.560     E(VDW )=16.185     E(CDIH)=46.102     E(NOE )=19.238     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1631.032        E(kin)=827.279       temperature=1031.737   |
 | Etotal =803.753    grad(E)=66.913     E(BOND)=278.539    E(ANGL)=377.238    |
 | E(IMPR)=71.060     E(VDW )=15.495     E(CDIH)=37.131     E(NOE )=24.290     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1614.137        E(kin)=795.490       temperature=992.091    |
 | Etotal =818.647    grad(E)=68.790     E(BOND)=278.503    E(ANGL)=347.867    |
 | E(IMPR)=121.738    E(VDW )=15.129     E(CDIH)=37.980     E(NOE )=17.430     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1593.010        E(kin)=844.052       temperature=1052.654   |
 | Etotal =748.959    grad(E)=65.093     E(BOND)=267.719    E(ANGL)=339.986    |
 | E(IMPR)=75.364     E(VDW )=15.746     E(CDIH)=38.715     E(NOE )=11.429     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1607.767        E(kin)=794.532       temperature=990.896    |
 | Etotal =813.235    grad(E)=68.147     E(BOND)=284.529    E(ANGL)=385.615    |
 | E(IMPR)=94.146     E(VDW )=17.005     E(CDIH)=27.553     E(NOE )=4.387      |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1601.736        E(kin)=823.548       temperature=1027.084   |
 | Etotal =778.187    grad(E)=67.003     E(BOND)=270.324    E(ANGL)=377.152    |
 | E(IMPR)=58.471     E(VDW )=18.163     E(CDIH)=36.315     E(NOE )=17.762     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1634.479        E(kin)=795.149       temperature=991.666    |
 | Etotal =839.329    grad(E)=71.465     E(BOND)=324.587    E(ANGL)=359.856    |
 | E(IMPR)=91.106     E(VDW )=20.557     E(CDIH)=27.487     E(NOE )=15.736     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1597.823        E(kin)=792.053       temperature=987.805    |
 | Etotal =805.770    grad(E)=67.103     E(BOND)=258.618    E(ANGL)=415.297    |
 | E(IMPR)=70.368     E(VDW )=19.101     E(CDIH)=27.515     E(NOE )=14.871     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1598.379        E(kin)=781.821       temperature=975.043    |
 | Etotal =816.558    grad(E)=70.125     E(BOND)=308.936    E(ANGL)=370.591    |
 | E(IMPR)=70.320     E(VDW )=20.065     E(CDIH)=29.195     E(NOE )=17.452     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1628.873        E(kin)=793.437       temperature=989.530    |
 | Etotal =835.437    grad(E)=68.086     E(BOND)=259.529    E(ANGL)=411.490    |
 | E(IMPR)=98.384     E(VDW )=20.636     E(CDIH)=25.300     E(NOE )=20.097     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1624.984        E(kin)=751.308       temperature=936.990    |
 | Etotal =873.676    grad(E)=70.516     E(BOND)=312.985    E(ANGL)=389.154    |
 | E(IMPR)=102.909    E(VDW )=20.403     E(CDIH)=28.153     E(NOE )=20.072     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1604.922        E(kin)=811.834       temperature=1012.474   |
 | Etotal =793.088    grad(E)=67.587     E(BOND)=284.595    E(ANGL)=384.937    |
 | E(IMPR)=68.126     E(VDW )=17.690     E(CDIH)=26.877     E(NOE )=10.862     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1601.542        E(kin)=778.811       temperature=971.290    |
 | Etotal =822.731    grad(E)=69.595     E(BOND)=283.478    E(ANGL)=389.992    |
 | E(IMPR)=81.566     E(VDW )=16.869     E(CDIH)=30.456     E(NOE )=20.370     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1617.526        E(kin)=815.712       temperature=1017.310   |
 | Etotal =801.814    grad(E)=67.811     E(BOND)=300.722    E(ANGL)=359.875    |
 | E(IMPR)=73.727     E(VDW )=19.140     E(CDIH)=27.329     E(NOE )=21.022     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1621.776        E(kin)=818.052       temperature=1020.229   |
 | Etotal =803.724    grad(E)=64.702     E(BOND)=296.805    E(ANGL)=348.046    |
 | E(IMPR)=85.063     E(VDW )=21.230     E(CDIH)=27.392     E(NOE )=25.187     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1639.717        E(kin)=821.752       temperature=1024.844   |
 | Etotal =817.965    grad(E)=67.258     E(BOND)=293.314    E(ANGL)=348.936    |
 | E(IMPR)=106.353    E(VDW )=21.668     E(CDIH)=26.130     E(NOE )=21.563     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1608.504        E(kin)=809.377       temperature=1009.410   |
 | Etotal =799.127    grad(E)=65.687     E(BOND)=265.596    E(ANGL)=412.234    |
 | E(IMPR)=68.898     E(VDW )=22.326     E(CDIH)=20.398     E(NOE )=9.675      |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1609.035        E(kin)=761.203       temperature=949.331    |
 | Etotal =847.832    grad(E)=70.241     E(BOND)=270.575    E(ANGL)=428.294    |
 | E(IMPR)=89.324     E(VDW )=20.688     E(CDIH)=19.066     E(NOE )=19.885     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1583.779        E(kin)=781.993       temperature=975.258    |
 | Etotal =801.786    grad(E)=65.931     E(BOND)=266.383    E(ANGL)=385.941    |
 | E(IMPR)=80.340     E(VDW )=20.656     E(CDIH)=29.815     E(NOE )=18.652     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1632.430        E(kin)=776.099       temperature=967.908    |
 | Etotal =856.331    grad(E)=68.253     E(BOND)=288.719    E(ANGL)=411.993    |
 | E(IMPR)=87.690     E(VDW )=21.207     E(CDIH)=33.110     E(NOE )=13.612     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1633.274        E(kin)=797.478       temperature=994.570    |
 | Etotal =835.796    grad(E)=68.406     E(BOND)=284.585    E(ANGL)=401.887    |
 | E(IMPR)=68.653     E(VDW )=21.307     E(CDIH)=37.504     E(NOE )=21.861     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1641.578        E(kin)=807.180       temperature=1006.670   |
 | Etotal =834.398    grad(E)=69.368     E(BOND)=288.264    E(ANGL)=389.481    |
 | E(IMPR)=76.947     E(VDW )=19.207     E(CDIH)=37.074     E(NOE )=23.423     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1649.017        E(kin)=799.172       temperature=996.684    |
 | Etotal =849.844    grad(E)=71.296     E(BOND)=295.986    E(ANGL)=412.755    |
 | E(IMPR)=69.407     E(VDW )=17.797     E(CDIH)=40.988     E(NOE )=12.912     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1608.436        E(kin)=804.292       temperature=1003.068   |
 | Etotal =804.144    grad(E)=67.458     E(BOND)=261.156    E(ANGL)=402.363    |
 | E(IMPR)=64.656     E(VDW )=17.227     E(CDIH)=45.475     E(NOE )=13.268     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1637.329        E(kin)=819.765       temperature=1022.365   |
 | Etotal =817.564    grad(E)=68.119     E(BOND)=284.524    E(ANGL)=358.659    |
 | E(IMPR)=99.290     E(VDW )=18.537     E(CDIH)=33.831     E(NOE )=22.723     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1624.042        E(kin)=824.912       temperature=1028.784   |
 | Etotal =799.130    grad(E)=66.003     E(BOND)=275.452    E(ANGL)=385.640    |
 | E(IMPR)=62.040     E(VDW )=19.493     E(CDIH)=37.694     E(NOE )=18.810     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1631.827        E(kin)=792.617       temperature=988.508    |
 | Etotal =839.210    grad(E)=68.759     E(BOND)=300.703    E(ANGL)=372.309    |
 | E(IMPR)=77.888     E(VDW )=20.303     E(CDIH)=47.237     E(NOE )=20.769     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1624.518        E(kin)=843.512       temperature=1051.982   |
 | Etotal =781.006    grad(E)=65.891     E(BOND)=282.316    E(ANGL)=362.406    |
 | E(IMPR)=58.239     E(VDW )=19.337     E(CDIH)=44.505     E(NOE )=14.203     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1631.849        E(kin)=773.062       temperature=964.120    |
 | Etotal =858.787    grad(E)=70.103     E(BOND)=329.551    E(ANGL)=380.692    |
 | E(IMPR)=82.186     E(VDW )=16.427     E(CDIH)=36.258     E(NOE )=13.674     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1636.635        E(kin)=810.808       temperature=1011.194   |
 | Etotal =825.828    grad(E)=66.948     E(BOND)=285.499    E(ANGL)=382.166    |
 | E(IMPR)=74.964     E(VDW )=15.523     E(CDIH)=35.802     E(NOE )=31.875     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1620.563        E(kin)=805.823       temperature=1004.977   |
 | Etotal =814.740    grad(E)=67.623     E(BOND)=310.560    E(ANGL)=347.304    |
 | E(IMPR)=77.609     E(VDW )=14.054     E(CDIH)=41.795     E(NOE )=23.418     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1623.213        E(kin)=804.647       temperature=1003.511   |
 | Etotal =818.566    grad(E)=67.941     E(BOND)=269.164    E(ANGL)=411.423    |
 | E(IMPR)=58.065     E(VDW )=14.187     E(CDIH)=48.081     E(NOE )=17.646     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1623.831        E(kin)=787.515       temperature=982.145    |
 | Etotal =836.316    grad(E)=66.576     E(BOND)=272.391    E(ANGL)=390.351    |
 | E(IMPR)=86.207     E(VDW )=15.495     E(CDIH)=51.213     E(NOE )=20.659     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1652.181        E(kin)=785.225       temperature=979.290    |
 | Etotal =866.955    grad(E)=70.413     E(BOND)=322.977    E(ANGL)=389.741    |
 | E(IMPR)=84.781     E(VDW )=15.762     E(CDIH)=35.431     E(NOE )=18.264     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1629.238        E(kin)=826.189       temperature=1030.377   |
 | Etotal =803.049    grad(E)=65.711     E(BOND)=258.669    E(ANGL)=384.430    |
 | E(IMPR)=84.700     E(VDW )=16.549     E(CDIH)=40.113     E(NOE )=18.588     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1634.482        E(kin)=798.646       temperature=996.027    |
 | Etotal =835.836    grad(E)=67.456     E(BOND)=297.602    E(ANGL)=389.594    |
 | E(IMPR)=76.481     E(VDW )=16.769     E(CDIH)=38.459     E(NOE )=16.931     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1618.292        E(kin)=759.012       temperature=946.598    |
 | Etotal =859.280    grad(E)=66.729     E(BOND)=277.509    E(ANGL)=431.897    |
 | E(IMPR)=81.497     E(VDW )=17.610     E(CDIH)=33.888     E(NOE )=16.880     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1639.386        E(kin)=816.763       temperature=1018.622   |
 | Etotal =822.622    grad(E)=68.309     E(BOND)=274.383    E(ANGL)=406.340    |
 | E(IMPR)=57.920     E(VDW )=18.136     E(CDIH)=36.227     E(NOE )=29.617     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1631.250        E(kin)=768.314       temperature=958.199    |
 | Etotal =862.936    grad(E)=65.615     E(BOND)=273.852    E(ANGL)=429.264    |
 | E(IMPR)=77.362     E(VDW )=19.305     E(CDIH)=36.486     E(NOE )=26.667     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1609.115        E(kin)=831.139       temperature=1036.550   |
 | Etotal =777.977    grad(E)=62.852     E(BOND)=243.509    E(ANGL)=367.946    |
 | E(IMPR)=87.107     E(VDW )=19.452     E(CDIH)=39.122     E(NOE )=20.841     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1616.411        E(kin)=754.482       temperature=940.948    |
 | Etotal =861.929    grad(E)=67.568     E(BOND)=291.044    E(ANGL)=383.093    |
 | E(IMPR)=106.260    E(VDW )=20.753     E(CDIH)=35.011     E(NOE )=25.768     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1611.154        E(kin)=816.489       temperature=1018.280   |
 | Etotal =794.666    grad(E)=64.263     E(BOND)=285.392    E(ANGL)=353.977    |
 | E(IMPR)=92.794     E(VDW )=19.987     E(CDIH)=26.242     E(NOE )=16.274     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1577.718        E(kin)=765.647       temperature=954.872    |
 | Etotal =812.072    grad(E)=67.073     E(BOND)=290.249    E(ANGL)=356.818    |
 | E(IMPR)=93.736     E(VDW )=16.145     E(CDIH)=28.132     E(NOE )=26.992     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1592.817        E(kin)=776.470       temperature=968.371    |
 | Etotal =816.347    grad(E)=66.385     E(BOND)=331.928    E(ANGL)=351.450    |
 | E(IMPR)=82.222     E(VDW )=13.868     E(CDIH)=23.635     E(NOE )=13.243     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1610.366        E(kin)=825.173       temperature=1029.110   |
 | Etotal =785.193    grad(E)=66.556     E(BOND)=272.571    E(ANGL)=354.301    |
 | E(IMPR)=107.523    E(VDW )=13.542     E(CDIH)=20.562     E(NOE )=16.693     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1581.619        E(kin)=793.103       temperature=989.114    |
 | Etotal =788.517    grad(E)=61.780     E(BOND)=282.963    E(ANGL)=341.949    |
 | E(IMPR)=100.478    E(VDW )=15.303     E(CDIH)=26.405     E(NOE )=21.418     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1614.755        E(kin)=766.659       temperature=956.135    |
 | Etotal =848.096    grad(E)=69.196     E(BOND)=322.552    E(ANGL)=346.113    |
 | E(IMPR)=102.435    E(VDW )=16.640     E(CDIH)=36.672     E(NOE )=23.685     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1595.851        E(kin)=865.517       temperature=1079.425   |
 | Etotal =730.334    grad(E)=66.313     E(BOND)=261.960    E(ANGL)=343.141    |
 | E(IMPR)=71.153     E(VDW )=14.375     E(CDIH)=29.261     E(NOE )=10.443     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1570.678        E(kin)=767.072       temperature=956.650    |
 | Etotal =803.606    grad(E)=65.706     E(BOND)=271.852    E(ANGL)=377.941    |
 | E(IMPR)=91.743     E(VDW )=13.826     E(CDIH)=25.570     E(NOE )=22.673     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1595.751        E(kin)=799.651       temperature=997.281    |
 | Etotal =796.100    grad(E)=68.273     E(BOND)=295.205    E(ANGL)=361.886    |
 | E(IMPR)=77.996     E(VDW )=13.901     E(CDIH)=29.115     E(NOE )=17.997     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1580.097        E(kin)=743.330       temperature=927.040    |
 | Etotal =836.767    grad(E)=66.526     E(BOND)=300.118    E(ANGL)=395.208    |
 | E(IMPR)=78.629     E(VDW )=15.354     E(CDIH)=28.476     E(NOE )=18.982     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1598.720        E(kin)=811.551       temperature=1012.121   |
 | Etotal =787.169    grad(E)=66.291     E(BOND)=270.118    E(ANGL)=365.906    |
 | E(IMPR)=101.688    E(VDW )=14.253     E(CDIH)=23.555     E(NOE )=11.649     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1596.976        E(kin)=810.100       temperature=1010.312   |
 | Etotal =786.876    grad(E)=66.079     E(BOND)=250.814    E(ANGL)=383.915    |
 | E(IMPR)=99.418     E(VDW )=14.200     E(CDIH)=26.124     E(NOE )=12.405     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1608.464        E(kin)=796.124       temperature=992.882    |
 | Etotal =812.340    grad(E)=66.530     E(BOND)=270.689    E(ANGL)=394.129    |
 | E(IMPR)=89.961     E(VDW )=14.185     E(CDIH)=33.390     E(NOE )=9.985      |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1617.504        E(kin)=850.203       temperature=1060.326   |
 | Etotal =767.300    grad(E)=63.211     E(BOND)=237.683    E(ANGL)=385.529    |
 | E(IMPR)=75.927     E(VDW )=14.685     E(CDIH)=29.494     E(NOE )=23.983     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1611.583        E(kin)=784.070       temperature=977.848    |
 | Etotal =827.514    grad(E)=65.855     E(BOND)=271.995    E(ANGL)=399.963    |
 | E(IMPR)=95.856     E(VDW )=14.488     E(CDIH)=29.033     E(NOE )=16.178     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1637.751        E(kin)=832.774       temperature=1038.589   |
 | Etotal =804.977    grad(E)=65.465     E(BOND)=260.131    E(ANGL)=391.294    |
 | E(IMPR)=87.778     E(VDW )=14.916     E(CDIH)=34.210     E(NOE )=16.648     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1602.499        E(kin)=801.548       temperature=999.647    |
 | Etotal =800.951    grad(E)=63.988     E(BOND)=278.231    E(ANGL)=356.539    |
 | E(IMPR)=104.814    E(VDW )=14.438     E(CDIH)=28.756     E(NOE )=18.172     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1634.493        E(kin)=778.089       temperature=970.390    |
 | Etotal =856.403    grad(E)=68.002     E(BOND)=277.260    E(ANGL)=416.780    |
 | E(IMPR)=87.677     E(VDW )=15.715     E(CDIH)=32.655     E(NOE )=26.317     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1624.626        E(kin)=788.524       temperature=983.403    |
 | Etotal =836.103    grad(E)=67.711     E(BOND)=264.944    E(ANGL)=415.492    |
 | E(IMPR)=88.933     E(VDW )=15.209     E(CDIH)=34.986     E(NOE )=16.538     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1628.966        E(kin)=805.202       temperature=1004.204   |
 | Etotal =823.764    grad(E)=63.893     E(BOND)=262.710    E(ANGL)=395.903    |
 | E(IMPR)=83.597     E(VDW )=14.823     E(CDIH)=45.887     E(NOE )=20.844     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1631.334        E(kin)=751.606       temperature=937.362    |
 | Etotal =879.728    grad(E)=69.370     E(BOND)=302.017    E(ANGL)=420.107    |
 | E(IMPR)=84.510     E(VDW )=15.624     E(CDIH)=36.453     E(NOE )=21.017     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1645.818        E(kin)=802.984       temperature=1001.437   |
 | Etotal =842.834    grad(E)=67.115     E(BOND)=301.737    E(ANGL)=383.790    |
 | E(IMPR)=81.167     E(VDW )=16.150     E(CDIH)=38.415     E(NOE )=21.575     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1629.738        E(kin)=775.411       temperature=967.049    |
 | Etotal =854.327    grad(E)=68.315     E(BOND)=292.709    E(ANGL)=396.611    |
 | E(IMPR)=89.093     E(VDW )=15.714     E(CDIH)=45.851     E(NOE )=14.347     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1641.026        E(kin)=776.072       temperature=967.874    |
 | Etotal =864.954    grad(E)=70.242     E(BOND)=294.918    E(ANGL)=404.410    |
 | E(IMPR)=96.675     E(VDW )=15.953     E(CDIH)=39.299     E(NOE )=13.698     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1614.093        E(kin)=773.364       temperature=964.497    |
 | Etotal =840.730    grad(E)=66.480     E(BOND)=285.854    E(ANGL)=382.021    |
 | E(IMPR)=93.531     E(VDW )=16.344     E(CDIH)=48.473     E(NOE )=14.506     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1635.763        E(kin)=762.706       temperature=951.205    |
 | Etotal =873.057    grad(E)=69.823     E(BOND)=305.918    E(ANGL)=394.925    |
 | E(IMPR)=95.774     E(VDW )=17.485     E(CDIH)=43.950     E(NOE )=15.006     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1602.030        E(kin)=815.266       temperature=1016.755   |
 | Etotal =786.764    grad(E)=67.287     E(BOND)=273.106    E(ANGL)=356.589    |
 | E(IMPR)=88.817     E(VDW )=19.847     E(CDIH)=26.624     E(NOE )=21.780     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1616.190        E(kin)=835.056       temperature=1041.435   |
 | Etotal =781.134    grad(E)=65.397     E(BOND)=249.515    E(ANGL)=386.783    |
 | E(IMPR)=87.575     E(VDW )=20.859     E(CDIH)=26.391     E(NOE )=10.010     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1601.214        E(kin)=798.388       temperature=995.706    |
 | Etotal =802.826    grad(E)=69.428     E(BOND)=300.435    E(ANGL)=366.648    |
 | E(IMPR)=65.835     E(VDW )=22.844     E(CDIH)=34.298     E(NOE )=12.765     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1602.977        E(kin)=808.513       temperature=1008.333   |
 | Etotal =794.463    grad(E)=66.937     E(BOND)=281.785    E(ANGL)=351.657    |
 | E(IMPR)=96.259     E(VDW )=23.739     E(CDIH)=25.175     E(NOE )=15.848     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1639.201        E(kin)=788.628       temperature=983.533    |
 | Etotal =850.573    grad(E)=67.698     E(BOND)=257.989    E(ANGL)=415.828    |
 | E(IMPR)=107.979    E(VDW )=23.144     E(CDIH)=25.912     E(NOE )=19.719     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1647.346        E(kin)=794.609       temperature=990.992    |
 | Etotal =852.737    grad(E)=69.805     E(BOND)=284.768    E(ANGL)=379.676    |
 | E(IMPR)=110.561    E(VDW )=21.531     E(CDIH)=30.269     E(NOE )=25.932     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1642.096        E(kin)=782.330       temperature=975.679    |
 | Etotal =859.766    grad(E)=68.679     E(BOND)=289.865    E(ANGL)=399.871    |
 | E(IMPR)=98.901     E(VDW )=19.116     E(CDIH)=31.119     E(NOE )=20.895     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1624.011        E(kin)=778.521       temperature=970.928    |
 | Etotal =845.490    grad(E)=67.333     E(BOND)=264.624    E(ANGL)=426.325    |
 | E(IMPR)=82.386     E(VDW )=19.459     E(CDIH)=27.280     E(NOE )=25.415     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1612.684        E(kin)=797.740       temperature=994.897    |
 | Etotal =814.944    grad(E)=70.436     E(BOND)=311.005    E(ANGL)=372.078    |
 | E(IMPR)=47.414     E(VDW )=17.099     E(CDIH)=37.176     E(NOE )=30.172     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1626.171        E(kin)=822.638       temperature=1025.948   |
 | Etotal =803.534    grad(E)=65.717     E(BOND)=278.839    E(ANGL)=364.413    |
 | E(IMPR)=91.910     E(VDW )=18.828     E(CDIH)=28.803     E(NOE )=20.740     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1625.017        E(kin)=767.048       temperature=956.620    |
 | Etotal =857.969    grad(E)=70.417     E(BOND)=317.683    E(ANGL)=391.032    |
 | E(IMPR)=77.197     E(VDW )=21.363     E(CDIH)=34.749     E(NOE )=15.945     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1639.273        E(kin)=764.195       temperature=953.061    |
 | Etotal =875.079    grad(E)=71.732     E(BOND)=331.273    E(ANGL)=396.530    |
 | E(IMPR)=62.516     E(VDW )=21.890     E(CDIH)=45.612     E(NOE )=17.258     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1627.738        E(kin)=803.986       temperature=1002.687   |
 | Etotal =823.751    grad(E)=70.468     E(BOND)=294.684    E(ANGL)=367.883    |
 | E(IMPR)=72.588     E(VDW )=22.540     E(CDIH)=41.296     E(NOE )=24.761     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1636.730        E(kin)=825.228       temperature=1029.178   |
 | Etotal =811.503    grad(E)=66.664     E(BOND)=289.540    E(ANGL)=373.111    |
 | E(IMPR)=71.894     E(VDW )=22.204     E(CDIH)=28.708     E(NOE )=26.045     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1640.519        E(kin)=812.535       temperature=1013.348   |
 | Etotal =827.985    grad(E)=68.857     E(BOND)=298.403    E(ANGL)=395.766    |
 | E(IMPR)=63.211     E(VDW )=21.452     E(CDIH)=35.872     E(NOE )=13.282     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1648.045        E(kin)=786.860       temperature=981.328    |
 | Etotal =861.185    grad(E)=71.103     E(BOND)=313.150    E(ANGL)=388.381    |
 | E(IMPR)=94.407     E(VDW )=20.285     E(CDIH)=35.811     E(NOE )=9.151      |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1609.942        E(kin)=839.053       temperature=1046.420   |
 | Etotal =770.889    grad(E)=67.962     E(BOND)=292.519    E(ANGL)=339.114    |
 | E(IMPR)=72.580     E(VDW )=17.445     E(CDIH)=32.815     E(NOE )=16.416     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1598.348        E(kin)=813.799       temperature=1014.926   |
 | Etotal =784.548    grad(E)=67.952     E(BOND)=285.368    E(ANGL)=350.683    |
 | E(IMPR)=88.898     E(VDW )=18.450     E(CDIH)=28.110     E(NOE )=13.040     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1625.909        E(kin)=832.355       temperature=1038.067   |
 | Etotal =793.554    grad(E)=66.498     E(BOND)=273.735    E(ANGL)=366.311    |
 | E(IMPR)=87.160     E(VDW )=19.476     E(CDIH)=29.250     E(NOE )=17.622     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1627.939        E(kin)=779.363       temperature=971.978    |
 | Etotal =848.576    grad(E)=69.738     E(BOND)=290.860    E(ANGL)=411.893    |
 | E(IMPR)=76.904     E(VDW )=20.901     E(CDIH)=35.558     E(NOE )=12.460     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1634.828        E(kin)=802.587       temperature=1000.942   |
 | Etotal =832.241    grad(E)=69.476     E(BOND)=295.848    E(ANGL)=380.377    |
 | E(IMPR)=88.225     E(VDW )=22.126     E(CDIH)=36.732     E(NOE )=8.933      |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1633.649        E(kin)=816.955       temperature=1018.861   |
 | Etotal =816.694    grad(E)=72.018     E(BOND)=345.611    E(ANGL)=346.357    |
 | E(IMPR)=67.501     E(VDW )=21.273     E(CDIH)=27.323     E(NOE )=8.630      |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1624.566        E(kin)=790.015       temperature=985.262    |
 | Etotal =834.552    grad(E)=69.811     E(BOND)=289.350    E(ANGL)=405.897    |
 | E(IMPR)=74.289     E(VDW )=21.354     E(CDIH)=31.897     E(NOE )=11.764     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1638.484        E(kin)=806.049       temperature=1005.259   |
 | Etotal =832.435    grad(E)=73.022     E(BOND)=329.755    E(ANGL)=332.545    |
 | E(IMPR)=84.903     E(VDW )=22.119     E(CDIH)=39.901     E(NOE )=23.212     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1630.534        E(kin)=760.251       temperature=948.143    |
 | Etotal =870.282    grad(E)=70.883     E(BOND)=311.728    E(ANGL)=409.536    |
 | E(IMPR)=73.718     E(VDW )=22.891     E(CDIH)=36.814     E(NOE )=15.596     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1636.670        E(kin)=823.359       temperature=1026.848   |
 | Etotal =813.310    grad(E)=71.758     E(BOND)=312.543    E(ANGL)=363.508    |
 | E(IMPR)=74.289     E(VDW )=22.812     E(CDIH)=27.010     E(NOE )=13.147     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1638.485        E(kin)=813.472       temperature=1014.518   |
 | Etotal =825.013    grad(E)=73.385     E(BOND)=334.298    E(ANGL)=349.304    |
 | E(IMPR)=78.004     E(VDW )=21.537     E(CDIH)=22.511     E(NOE )=19.359     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1641.030        E(kin)=786.892       temperature=981.368    |
 | Etotal =854.138    grad(E)=72.081     E(BOND)=308.715    E(ANGL)=390.537    |
 | E(IMPR)=86.785     E(VDW )=20.729     E(CDIH)=25.408     E(NOE )=21.964     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1628.809        E(kin)=796.478       temperature=993.323    |
 | Etotal =832.331    grad(E)=72.261     E(BOND)=312.765    E(ANGL)=392.478    |
 | E(IMPR)=69.311     E(VDW )=20.317     E(CDIH)=28.634     E(NOE )=8.827      |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1655.666        E(kin)=795.874       temperature=992.570    |
 | Etotal =859.792    grad(E)=71.454     E(BOND)=315.470    E(ANGL)=400.355    |
 | E(IMPR)=84.280     E(VDW )=20.294     E(CDIH)=28.760     E(NOE )=10.633     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1630.905        E(kin)=838.818       temperature=1046.127   |
 | Etotal =792.087    grad(E)=69.540     E(BOND)=301.679    E(ANGL)=349.577    |
 | E(IMPR)=65.239     E(VDW )=19.686     E(CDIH)=38.169     E(NOE )=17.737     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1634.900        E(kin)=780.066       temperature=972.855    |
 | Etotal =854.834    grad(E)=71.176     E(BOND)=312.881    E(ANGL)=390.710    |
 | E(IMPR)=74.951     E(VDW )=17.875     E(CDIH)=32.569     E(NOE )=25.848     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1613.997        E(kin)=751.605       temperature=937.360    |
 | Etotal =862.392    grad(E)=74.215     E(BOND)=340.320    E(ANGL)=390.940    |
 | E(IMPR)=77.005     E(VDW )=15.966     E(CDIH)=23.286     E(NOE )=14.874     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1586.696        E(kin)=827.228       temperature=1031.673   |
 | Etotal =759.468    grad(E)=67.977     E(BOND)=298.325    E(ANGL)=334.462    |
 | E(IMPR)=77.972     E(VDW )=15.110     E(CDIH)=20.689     E(NOE )=12.910     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2854.035        E(kin)=774.036       temperature=965.335    |
 | Etotal =2079.998   grad(E)=159.739    E(BOND)=319.970    E(ANGL)=948.958    |
 | E(IMPR)=763.880    E(VDW )=16.492     E(CDIH)=21.860     E(NOE )=8.839      |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1829.195        E(kin)=828.886       temperature=1033.741   |
 | Etotal =1000.309   grad(E)=109.445    E(BOND)=305.659    E(ANGL)=454.450    |
 | E(IMPR)=174.065    E(VDW )=16.313     E(CDIH)=31.465     E(NOE )=18.357     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1747.117        E(kin)=831.981       temperature=1037.601   |
 | Etotal =915.135    grad(E)=99.131     E(BOND)=295.411    E(ANGL)=419.500    |
 | E(IMPR)=132.396    E(VDW )=17.767     E(CDIH)=31.538     E(NOE )=18.523     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1743.874        E(kin)=805.448       temperature=1004.510   |
 | Etotal =938.426    grad(E)=101.742    E(BOND)=327.663    E(ANGL)=396.923    |
 | E(IMPR)=149.846    E(VDW )=17.374     E(CDIH)=33.532     E(NOE )=13.088     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1744.485        E(kin)=851.809       temperature=1062.330   |
 | Etotal =892.675    grad(E)=103.634    E(BOND)=290.533    E(ANGL)=392.201    |
 | E(IMPR)=150.703    E(VDW )=16.533     E(CDIH)=33.746     E(NOE )=8.960      |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1765.158        E(kin)=825.245       temperature=1029.200   |
 | Etotal =939.913    grad(E)=114.304    E(BOND)=285.723    E(ANGL)=404.952    |
 | E(IMPR)=179.409    E(VDW )=16.672     E(CDIH)=38.310     E(NOE )=14.847     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1757.356        E(kin)=783.402       temperature=977.016    |
 | Etotal =973.954    grad(E)=112.273    E(BOND)=345.292    E(ANGL)=403.250    |
 | E(IMPR)=160.493    E(VDW )=15.799     E(CDIH)=38.335     E(NOE )=10.784     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1733.253        E(kin)=832.873       temperature=1038.713   |
 | Etotal =900.379    grad(E)=102.651    E(BOND)=278.139    E(ANGL)=387.638    |
 | E(IMPR)=157.229    E(VDW )=16.218     E(CDIH)=45.934     E(NOE )=15.222     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1730.405        E(kin)=782.945       temperature=976.446    |
 | Etotal =947.460    grad(E)=102.997    E(BOND)=276.237    E(ANGL)=471.152    |
 | E(IMPR)=128.485    E(VDW )=15.864     E(CDIH)=46.003     E(NOE )=9.719      |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1717.067        E(kin)=772.890       temperature=963.906    |
 | Etotal =944.177    grad(E)=100.060    E(BOND)=315.595    E(ANGL)=436.075    |
 | E(IMPR)=136.520    E(VDW )=14.664     E(CDIH)=32.481     E(NOE )=8.843      |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1718.739        E(kin)=800.616       temperature=998.485    |
 | Etotal =918.122    grad(E)=100.944    E(BOND)=311.489    E(ANGL)=401.260    |
 | E(IMPR)=138.044    E(VDW )=15.165     E(CDIH)=37.550     E(NOE )=14.615     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1721.886        E(kin)=798.164       temperature=995.426    |
 | Etotal =923.722    grad(E)=106.872    E(BOND)=320.372    E(ANGL)=425.267    |
 | E(IMPR)=114.583    E(VDW )=13.990     E(CDIH)=34.211     E(NOE )=15.298     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1703.247        E(kin)=772.976       temperature=964.013    |
 | Etotal =930.271    grad(E)=101.313    E(BOND)=332.285    E(ANGL)=420.186    |
 | E(IMPR)=121.893    E(VDW )=14.334     E(CDIH)=33.743     E(NOE )=7.831      |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1731.687        E(kin)=802.808       temperature=1001.218   |
 | Etotal =928.879    grad(E)=107.307    E(BOND)=255.521    E(ANGL)=437.403    |
 | E(IMPR)=171.949    E(VDW )=14.103     E(CDIH)=30.786     E(NOE )=19.117     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1724.118        E(kin)=823.043       temperature=1026.454   |
 | Etotal =901.075    grad(E)=105.170    E(BOND)=294.140    E(ANGL)=400.252    |
 | E(IMPR)=146.475    E(VDW )=13.808     E(CDIH)=28.942     E(NOE )=17.458     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1739.687        E(kin)=772.191       temperature=963.034    |
 | Etotal =967.496    grad(E)=105.975    E(BOND)=318.572    E(ANGL)=459.933    |
 | E(IMPR)=129.942    E(VDW )=13.498     E(CDIH)=29.603     E(NOE )=15.949     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1731.090        E(kin)=790.674       temperature=986.085    |
 | Etotal =940.416    grad(E)=109.510    E(BOND)=294.108    E(ANGL)=431.221    |
 | E(IMPR)=147.783    E(VDW )=14.444     E(CDIH)=35.970     E(NOE )=16.889     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1740.325        E(kin)=798.233       temperature=995.512    |
 | Etotal =942.091    grad(E)=109.234    E(BOND)=337.393    E(ANGL)=417.545    |
 | E(IMPR)=131.377    E(VDW )=14.954     E(CDIH)=29.635     E(NOE )=11.187     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1737.128        E(kin)=750.507       temperature=935.991    |
 | Etotal =986.621    grad(E)=109.954    E(BOND)=379.908    E(ANGL)=427.027    |
 | E(IMPR)=115.281    E(VDW )=15.552     E(CDIH)=32.881     E(NOE )=15.972     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1730.052        E(kin)=818.759       temperature=1021.111   |
 | Etotal =911.293    grad(E)=105.902    E(BOND)=288.371    E(ANGL)=422.134    |
 | E(IMPR)=136.618    E(VDW )=15.594     E(CDIH)=31.587     E(NOE )=16.989     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1720.199        E(kin)=811.000       temperature=1011.434   |
 | Etotal =909.199    grad(E)=103.358    E(BOND)=291.317    E(ANGL)=430.720    |
 | E(IMPR)=120.961    E(VDW )=15.139     E(CDIH)=23.535     E(NOE )=27.528     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1726.046        E(kin)=877.894       temperature=1094.861   |
 | Etotal =848.152    grad(E)=95.660     E(BOND)=296.013    E(ANGL)=390.301    |
 | E(IMPR)=95.379     E(VDW )=14.419     E(CDIH)=28.690     E(NOE )=23.350     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1713.200        E(kin)=819.973       temperature=1022.625   |
 | Etotal =893.227    grad(E)=97.337     E(BOND)=347.226    E(ANGL)=380.672    |
 | E(IMPR)=94.264     E(VDW )=14.874     E(CDIH)=30.465     E(NOE )=25.725     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1735.759        E(kin)=802.331       temperature=1000.623   |
 | Etotal =933.428    grad(E)=102.659    E(BOND)=317.421    E(ANGL)=403.194    |
 | E(IMPR)=138.466    E(VDW )=14.815     E(CDIH)=35.287     E(NOE )=24.245     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1729.840        E(kin)=775.120       temperature=966.686    |
 | Etotal =954.720    grad(E)=104.141    E(BOND)=332.243    E(ANGL)=449.132    |
 | E(IMPR)=111.274    E(VDW )=15.755     E(CDIH)=33.521     E(NOE )=12.795     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1747.069        E(kin)=804.640       temperature=1003.502   |
 | Etotal =942.429    grad(E)=104.868    E(BOND)=340.033    E(ANGL)=394.732    |
 | E(IMPR)=143.678    E(VDW )=15.899     E(CDIH)=30.761     E(NOE )=17.326     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1727.970        E(kin)=839.983       temperature=1047.581   |
 | Etotal =887.986    grad(E)=103.810    E(BOND)=299.799    E(ANGL)=391.916    |
 | E(IMPR)=128.823    E(VDW )=16.086     E(CDIH)=25.453     E(NOE )=25.909     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1720.264        E(kin)=801.367       temperature=999.421    |
 | Etotal =918.896    grad(E)=100.695    E(BOND)=298.825    E(ANGL)=449.369    |
 | E(IMPR)=114.031    E(VDW )=16.178     E(CDIH)=27.251     E(NOE )=13.242     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1733.709        E(kin)=786.197       temperature=980.501    |
 | Etotal =947.512    grad(E)=104.117    E(BOND)=301.292    E(ANGL)=459.048    |
 | E(IMPR)=125.808    E(VDW )=16.817     E(CDIH)=27.524     E(NOE )=17.023     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1711.492        E(kin)=829.397       temperature=1034.378   |
 | Etotal =882.095    grad(E)=98.889     E(BOND)=318.210    E(ANGL)=402.029    |
 | E(IMPR)=103.150    E(VDW )=17.385     E(CDIH)=28.933     E(NOE )=12.387     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1724.232        E(kin)=816.908       temperature=1018.802   |
 | Etotal =907.324    grad(E)=100.112    E(BOND)=308.501    E(ANGL)=429.367    |
 | E(IMPR)=102.112    E(VDW )=16.597     E(CDIH)=33.618     E(NOE )=17.128     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1718.309        E(kin)=794.883       temperature=991.334    |
 | Etotal =923.427    grad(E)=102.004    E(BOND)=285.927    E(ANGL)=454.237    |
 | E(IMPR)=113.272    E(VDW )=16.268     E(CDIH)=39.436     E(NOE )=14.287     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1720.135        E(kin)=782.444       temperature=975.820    |
 | Etotal =937.692    grad(E)=101.214    E(BOND)=355.078    E(ANGL)=415.885    |
 | E(IMPR)=95.175     E(VDW )=15.376     E(CDIH)=37.564     E(NOE )=18.613     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1724.447        E(kin)=815.207       temperature=1016.681   |
 | Etotal =909.240    grad(E)=99.469     E(BOND)=291.232    E(ANGL)=432.085    |
 | E(IMPR)=124.233    E(VDW )=14.209     E(CDIH)=28.664     E(NOE )=18.817     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1712.376        E(kin)=802.932       temperature=1001.373   |
 | Etotal =909.444    grad(E)=95.439     E(BOND)=311.673    E(ANGL)=412.499    |
 | E(IMPR)=117.977    E(VDW )=14.461     E(CDIH)=34.658     E(NOE )=18.176     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1740.380        E(kin)=817.619       temperature=1019.689   |
 | Etotal =922.760    grad(E)=100.255    E(BOND)=328.393    E(ANGL)=414.626    |
 | E(IMPR)=110.864    E(VDW )=14.239     E(CDIH)=31.724     E(NOE )=22.916     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1743.070        E(kin)=867.903       temperature=1082.400   |
 | Etotal =875.167    grad(E)=98.929     E(BOND)=269.366    E(ANGL)=448.085    |
 | E(IMPR)=96.746     E(VDW )=13.946     E(CDIH)=27.819     E(NOE )=19.205     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1727.148        E(kin)=789.889       temperature=985.106    |
 | Etotal =937.259    grad(E)=102.977    E(BOND)=296.843    E(ANGL)=457.314    |
 | E(IMPR)=123.969    E(VDW )=13.232     E(CDIH)=25.982     E(NOE )=19.919     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1733.931        E(kin)=784.058       temperature=977.834    |
 | Etotal =949.873    grad(E)=103.917    E(BOND)=317.648    E(ANGL)=436.808    |
 | E(IMPR)=126.301    E(VDW )=13.699     E(CDIH)=25.150     E(NOE )=30.266     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1706.150        E(kin)=796.580       temperature=993.451    |
 | Etotal =909.569    grad(E)=98.439     E(BOND)=316.395    E(ANGL)=395.530    |
 | E(IMPR)=135.083    E(VDW )=15.391     E(CDIH)=35.107     E(NOE )=12.063     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1741.570        E(kin)=824.576       temperature=1028.365   |
 | Etotal =916.994    grad(E)=102.792    E(BOND)=305.401    E(ANGL)=422.139    |
 | E(IMPR)=129.603    E(VDW )=16.640     E(CDIH)=35.503     E(NOE )=7.708      |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1712.157        E(kin)=825.446       temperature=1029.451   |
 | Etotal =886.711    grad(E)=98.484     E(BOND)=302.881    E(ANGL)=406.630    |
 | E(IMPR)=120.004    E(VDW )=16.895     E(CDIH)=29.008     E(NOE )=11.293     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1714.481        E(kin)=815.262       temperature=1016.750   |
 | Etotal =899.218    grad(E)=96.600     E(BOND)=312.551    E(ANGL)=417.308    |
 | E(IMPR)=99.582     E(VDW )=18.553     E(CDIH)=30.529     E(NOE )=20.695     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1705.797        E(kin)=873.264       temperature=1089.087   |
 | Etotal =832.533    grad(E)=96.172     E(BOND)=264.818    E(ANGL)=417.186    |
 | E(IMPR)=91.357     E(VDW )=18.170     E(CDIH)=25.002     E(NOE )=16.001     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1718.751        E(kin)=815.793       temperature=1017.411   |
 | Etotal =902.958    grad(E)=103.053    E(BOND)=267.153    E(ANGL)=478.823    |
 | E(IMPR)=94.432     E(VDW )=17.317     E(CDIH)=26.917     E(NOE )=18.316     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1717.128        E(kin)=832.391       temperature=1038.112   |
 | Etotal =884.737    grad(E)=96.640     E(BOND)=271.552    E(ANGL)=442.392    |
 | E(IMPR)=107.928    E(VDW )=16.264     E(CDIH)=28.616     E(NOE )=17.985     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1716.646        E(kin)=803.790       temperature=1002.442   |
 | Etotal =912.857    grad(E)=97.772     E(BOND)=289.887    E(ANGL)=476.757    |
 | E(IMPR)=84.906     E(VDW )=16.330     E(CDIH)=31.339     E(NOE )=13.638     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1711.752        E(kin)=831.005       temperature=1036.383   |
 | Etotal =880.747    grad(E)=98.719     E(BOND)=280.921    E(ANGL)=425.580    |
 | E(IMPR)=113.340    E(VDW )=16.249     E(CDIH)=29.007     E(NOE )=15.650     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1723.013        E(kin)=812.447       temperature=1013.239   |
 | Etotal =910.566    grad(E)=100.374    E(BOND)=298.356    E(ANGL)=416.171    |
 | E(IMPR)=117.062    E(VDW )=16.990     E(CDIH)=34.715     E(NOE )=27.272     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1734.176        E(kin)=807.959       temperature=1007.642   |
 | Etotal =926.216    grad(E)=103.423    E(BOND)=338.131    E(ANGL)=413.625    |
 | E(IMPR)=108.438    E(VDW )=18.143     E(CDIH)=29.786     E(NOE )=18.093     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1727.753        E(kin)=765.273       temperature=954.407    |
 | Etotal =962.480    grad(E)=106.613    E(BOND)=356.439    E(ANGL)=449.946    |
 | E(IMPR)=90.573     E(VDW )=18.669     E(CDIH)=28.954     E(NOE )=17.899     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1730.480        E(kin)=791.992       temperature=987.729    |
 | Etotal =938.488    grad(E)=107.632    E(BOND)=292.727    E(ANGL)=457.169    |
 | E(IMPR)=127.276    E(VDW )=17.731     E(CDIH)=30.743     E(NOE )=12.842     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1731.629        E(kin)=757.719       temperature=944.985    |
 | Etotal =973.911    grad(E)=108.427    E(BOND)=364.370    E(ANGL)=424.405    |
 | E(IMPR)=115.423    E(VDW )=18.274     E(CDIH)=32.717     E(NOE )=18.722     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1742.450        E(kin)=810.129       temperature=1010.347   |
 | Etotal =932.321    grad(E)=106.186    E(BOND)=365.105    E(ANGL)=371.881    |
 | E(IMPR)=121.965    E(VDW )=18.014     E(CDIH)=27.998     E(NOE )=27.357     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1741.692        E(kin)=796.171       temperature=992.941    |
 | Etotal =945.520    grad(E)=103.294    E(BOND)=316.000    E(ANGL)=467.193    |
 | E(IMPR)=96.580     E(VDW )=18.732     E(CDIH)=26.758     E(NOE )=20.257     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1759.832        E(kin)=804.268       temperature=1003.038   |
 | Etotal =955.564    grad(E)=105.228    E(BOND)=337.701    E(ANGL)=447.879    |
 | E(IMPR)=106.106    E(VDW )=18.781     E(CDIH)=24.308     E(NOE )=20.789     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1721.042        E(kin)=826.160       temperature=1030.341   |
 | Etotal =894.882    grad(E)=102.023    E(BOND)=285.198    E(ANGL)=441.931    |
 | E(IMPR)=101.711    E(VDW )=18.697     E(CDIH)=26.305     E(NOE )=21.040     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1747.179        E(kin)=749.264       temperature=934.440    |
 | Etotal =997.916    grad(E)=107.175    E(BOND)=341.276    E(ANGL)=481.791    |
 | E(IMPR)=103.104    E(VDW )=18.485     E(CDIH)=31.465     E(NOE )=21.795     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1726.486        E(kin)=794.595       temperature=990.974    |
 | Etotal =931.892    grad(E)=100.991    E(BOND)=339.632    E(ANGL)=434.400    |
 | E(IMPR)=92.726     E(VDW )=17.664     E(CDIH)=29.992     E(NOE )=17.477     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1730.339        E(kin)=806.082       temperature=1005.300   |
 | Etotal =924.257    grad(E)=104.172    E(BOND)=308.585    E(ANGL)=473.356    |
 | E(IMPR)=80.188     E(VDW )=17.186     E(CDIH)=33.835     E(NOE )=11.108     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1731.961        E(kin)=755.045       temperature=941.650    |
 | Etotal =976.916    grad(E)=106.769    E(BOND)=334.428    E(ANGL)=466.931    |
 | E(IMPR)=110.992    E(VDW )=16.915     E(CDIH)=33.079     E(NOE )=14.571     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1717.749        E(kin)=861.327       temperature=1074.199   |
 | Etotal =856.423    grad(E)=100.663    E(BOND)=269.998    E(ANGL)=396.363    |
 | E(IMPR)=127.634    E(VDW )=14.942     E(CDIH)=32.314     E(NOE )=15.171     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1739.808        E(kin)=812.950       temperature=1013.866   |
 | Etotal =926.858    grad(E)=104.344    E(BOND)=360.438    E(ANGL)=406.269    |
 | E(IMPR)=100.350    E(VDW )=15.131     E(CDIH)=30.906     E(NOE )=13.765     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1749.960        E(kin)=782.487       temperature=975.874    |
 | Etotal =967.474    grad(E)=111.575    E(BOND)=331.785    E(ANGL)=448.175    |
 | E(IMPR)=131.841    E(VDW )=15.982     E(CDIH)=27.824     E(NOE )=11.867     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1736.836        E(kin)=773.885       temperature=965.146    |
 | Etotal =962.951    grad(E)=107.569    E(BOND)=360.415    E(ANGL)=461.954    |
 | E(IMPR)=82.150     E(VDW )=17.890     E(CDIH)=31.265     E(NOE )=9.276      |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1718.924        E(kin)=821.367       temperature=1024.364   |
 | Etotal =897.557    grad(E)=101.186    E(BOND)=289.492    E(ANGL)=437.368    |
 | E(IMPR)=107.178    E(VDW )=18.828     E(CDIH)=28.950     E(NOE )=15.741     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1726.145        E(kin)=831.908       temperature=1037.509   |
 | Etotal =894.237    grad(E)=100.303    E(BOND)=275.665    E(ANGL)=451.462    |
 | E(IMPR)=90.743     E(VDW )=18.476     E(CDIH)=31.461     E(NOE )=26.429     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1729.867        E(kin)=766.726       temperature=956.218    |
 | Etotal =963.142    grad(E)=104.214    E(BOND)=318.781    E(ANGL)=468.544    |
 | E(IMPR)=106.384    E(VDW )=17.535     E(CDIH)=33.914     E(NOE )=17.984     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1723.748        E(kin)=826.644       temperature=1030.945   |
 | Etotal =897.104    grad(E)=100.848    E(BOND)=304.655    E(ANGL)=417.927    |
 | E(IMPR)=108.339    E(VDW )=18.018     E(CDIH)=30.956     E(NOE )=17.209     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1730.175        E(kin)=797.309       temperature=994.360    |
 | Etotal =932.866    grad(E)=104.208    E(BOND)=298.809    E(ANGL)=441.192    |
 | E(IMPR)=119.096    E(VDW )=16.350     E(CDIH)=30.023     E(NOE )=27.396     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1738.533        E(kin)=775.018       temperature=966.559    |
 | Etotal =963.515    grad(E)=107.212    E(BOND)=320.799    E(ANGL)=449.358    |
 | E(IMPR)=131.133    E(VDW )=17.151     E(CDIH)=32.807     E(NOE )=12.268     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1724.221        E(kin)=781.486       temperature=974.626    |
 | Etotal =942.736    grad(E)=104.235    E(BOND)=335.439    E(ANGL)=401.705    |
 | E(IMPR)=146.596    E(VDW )=16.216     E(CDIH)=28.694     E(NOE )=14.085     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1722.056        E(kin)=815.439       temperature=1016.971   |
 | Etotal =906.616    grad(E)=100.405    E(BOND)=289.391    E(ANGL)=449.276    |
 | E(IMPR)=102.317    E(VDW )=16.375     E(CDIH)=33.210     E(NOE )=16.047     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1733.571        E(kin)=771.343       temperature=961.977    |
 | Etotal =962.228    grad(E)=103.483    E(BOND)=349.573    E(ANGL)=432.114    |
 | E(IMPR)=105.105    E(VDW )=17.297     E(CDIH)=42.764     E(NOE )=15.374     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1747.367        E(kin)=824.783       temperature=1028.624   |
 | Etotal =922.583    grad(E)=103.775    E(BOND)=293.444    E(ANGL)=431.394    |
 | E(IMPR)=116.670    E(VDW )=17.337     E(CDIH)=39.981     E(NOE )=23.758     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1753.378        E(kin)=810.928       temperature=1011.345   |
 | Etotal =942.450    grad(E)=107.250    E(BOND)=306.206    E(ANGL)=433.332    |
 | E(IMPR)=120.680    E(VDW )=17.800     E(CDIH)=35.478     E(NOE )=28.954     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1732.476        E(kin)=782.325       temperature=975.672    |
 | Etotal =950.152    grad(E)=104.367    E(BOND)=304.429    E(ANGL)=446.109    |
 | E(IMPR)=123.530    E(VDW )=20.298     E(CDIH)=31.256     E(NOE )=24.530     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1744.838        E(kin)=723.146       temperature=901.868    |
 | Etotal =1021.692   grad(E)=106.180    E(BOND)=363.511    E(ANGL)=460.583    |
 | E(IMPR)=129.613    E(VDW )=20.520     E(CDIH)=28.968     E(NOE )=18.496     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1743.569        E(kin)=787.266       temperature=981.835    |
 | Etotal =956.303    grad(E)=107.043    E(BOND)=324.068    E(ANGL)=446.289    |
 | E(IMPR)=113.178    E(VDW )=22.035     E(CDIH)=29.106     E(NOE )=21.627     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1731.270        E(kin)=781.261       temperature=974.346    |
 | Etotal =950.009    grad(E)=107.161    E(BOND)=325.242    E(ANGL)=418.527    |
 | E(IMPR)=142.220    E(VDW )=21.585     E(CDIH)=27.789     E(NOE )=14.645     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1748.719        E(kin)=777.016       temperature=969.052    |
 | Etotal =971.703    grad(E)=113.022    E(BOND)=321.673    E(ANGL)=447.248    |
 | E(IMPR)=136.177    E(VDW )=19.783     E(CDIH)=28.226     E(NOE )=18.596     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1756.028        E(kin)=808.163       temperature=1007.896   |
 | Etotal =947.865    grad(E)=107.081    E(BOND)=345.265    E(ANGL)=432.809    |
 | E(IMPR)=108.478    E(VDW )=19.711     E(CDIH)=30.452     E(NOE )=11.151     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1753.557        E(kin)=790.199       temperature=985.493    |
 | Etotal =963.358    grad(E)=107.118    E(BOND)=312.909    E(ANGL)=485.203    |
 | E(IMPR)=95.745     E(VDW )=20.872     E(CDIH)=27.184     E(NOE )=21.445     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1761.106        E(kin)=783.166       temperature=976.721    |
 | Etotal =977.940    grad(E)=109.673    E(BOND)=343.602    E(ANGL)=435.335    |
 | E(IMPR)=120.796    E(VDW )=21.739     E(CDIH)=30.897     E(NOE )=25.572     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1749.458        E(kin)=827.935       temperature=1032.555   |
 | Etotal =921.523    grad(E)=101.520    E(BOND)=310.800    E(ANGL)=445.506    |
 | E(IMPR)=97.096     E(VDW )=20.745     E(CDIH)=29.196     E(NOE )=18.179     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1745.007        E(kin)=754.273       temperature=940.688    |
 | Etotal =990.734    grad(E)=107.423    E(BOND)=307.923    E(ANGL)=496.930    |
 | E(IMPR)=124.571    E(VDW )=20.017     E(CDIH)=25.168     E(NOE )=16.125     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1744.948        E(kin)=755.455       temperature=942.162    |
 | Etotal =989.493    grad(E)=103.836    E(BOND)=318.911    E(ANGL)=474.548    |
 | E(IMPR)=119.838    E(VDW )=20.575     E(CDIH)=30.628     E(NOE )=24.992     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1756.524        E(kin)=746.269       temperature=930.705    |
 | Etotal =1010.255   grad(E)=108.593    E(BOND)=310.060    E(ANGL)=467.581    |
 | E(IMPR)=159.157    E(VDW )=19.155     E(CDIH)=30.507     E(NOE )=23.794     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1746.859        E(kin)=789.809       temperature=985.005    |
 | Etotal =957.051    grad(E)=105.176    E(BOND)=362.875    E(ANGL)=410.729    |
 | E(IMPR)=123.880    E(VDW )=18.189     E(CDIH)=30.539     E(NOE )=10.838     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1751.644        E(kin)=794.702       temperature=991.109    |
 | Etotal =956.942    grad(E)=108.115    E(BOND)=357.928    E(ANGL)=403.197    |
 | E(IMPR)=131.747    E(VDW )=18.856     E(CDIH)=27.422     E(NOE )=17.792     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1737.915        E(kin)=785.397       temperature=979.504    |
 | Etotal =952.518    grad(E)=105.679    E(BOND)=307.935    E(ANGL)=451.639    |
 | E(IMPR)=129.898    E(VDW )=17.628     E(CDIH)=33.041     E(NOE )=12.378     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1736.790        E(kin)=788.184       temperature=982.980    |
 | Etotal =948.606    grad(E)=105.809    E(BOND)=352.586    E(ANGL)=399.819    |
 | E(IMPR)=131.415    E(VDW )=17.178     E(CDIH)=29.002     E(NOE )=18.606     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1717.654        E(kin)=812.616       temperature=1013.449   |
 | Etotal =905.038    grad(E)=101.607    E(BOND)=306.124    E(ANGL)=440.968    |
 | E(IMPR)=98.191     E(VDW )=17.898     E(CDIH)=29.023     E(NOE )=12.833     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1745.430        E(kin)=802.052       temperature=1000.275   |
 | Etotal =943.378    grad(E)=109.631    E(BOND)=289.800    E(ANGL)=445.015    |
 | E(IMPR)=140.399    E(VDW )=17.339     E(CDIH)=28.005     E(NOE )=22.821     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1726.024        E(kin)=799.439       temperature=997.016    |
 | Etotal =926.585    grad(E)=104.812    E(BOND)=323.502    E(ANGL)=414.239    |
 | E(IMPR)=131.546    E(VDW )=16.780     E(CDIH)=23.562     E(NOE )=16.956     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1740.067        E(kin)=838.282       temperature=1045.458   |
 | Etotal =901.786    grad(E)=107.637    E(BOND)=303.566    E(ANGL)=413.145    |
 | E(IMPR)=122.714    E(VDW )=15.795     E(CDIH)=23.897     E(NOE )=22.668     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1723.810        E(kin)=812.349       temperature=1013.117   |
 | Etotal =911.460    grad(E)=105.002    E(BOND)=326.933    E(ANGL)=423.795    |
 | E(IMPR)=99.181     E(VDW )=16.136     E(CDIH)=25.329     E(NOE )=20.087     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1731.094        E(kin)=790.592       temperature=985.983    |
 | Etotal =940.502    grad(E)=104.673    E(BOND)=308.065    E(ANGL)=438.690    |
 | E(IMPR)=134.923    E(VDW )=14.341     E(CDIH)=28.939     E(NOE )=15.544     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1750.900        E(kin)=766.049       temperature=955.374    |
 | Etotal =984.851    grad(E)=109.142    E(BOND)=325.325    E(ANGL)=474.727    |
 | E(IMPR)=112.361    E(VDW )=15.306     E(CDIH)=32.563     E(NOE )=24.570     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1744.590        E(kin)=815.538       temperature=1017.094   |
 | Etotal =929.052    grad(E)=106.476    E(BOND)=306.684    E(ANGL)=436.954    |
 | E(IMPR)=112.745    E(VDW )=15.451     E(CDIH)=37.691     E(NOE )=19.528     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1739.901        E(kin)=802.396       temperature=1000.704   |
 | Etotal =937.504    grad(E)=105.784    E(BOND)=339.375    E(ANGL)=427.612    |
 | E(IMPR)=97.992     E(VDW )=16.158     E(CDIH)=33.640     E(NOE )=22.727     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1738.523        E(kin)=824.738       temperature=1028.568   |
 | Etotal =913.784    grad(E)=105.139    E(BOND)=322.988    E(ANGL)=409.147    |
 | E(IMPR)=103.338    E(VDW )=17.025     E(CDIH)=30.984     E(NOE )=30.302     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1747.822        E(kin)=830.876       temperature=1036.223   |
 | Etotal =916.945    grad(E)=105.519    E(BOND)=289.737    E(ANGL)=414.450    |
 | E(IMPR)=146.125    E(VDW )=17.195     E(CDIH)=31.971     E(NOE )=17.468     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1737.212        E(kin)=811.357       temperature=1011.880   |
 | Etotal =925.854    grad(E)=104.494    E(BOND)=317.875    E(ANGL)=419.947    |
 | E(IMPR)=118.971    E(VDW )=18.834     E(CDIH)=34.235     E(NOE )=15.993     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1738.138        E(kin)=818.150       temperature=1020.351   |
 | Etotal =919.989    grad(E)=102.872    E(BOND)=327.173    E(ANGL)=411.777    |
 | E(IMPR)=117.115    E(VDW )=20.045     E(CDIH)=30.097     E(NOE )=13.782     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1736.989        E(kin)=807.273       temperature=1006.786   |
 | Etotal =929.716    grad(E)=102.747    E(BOND)=269.369    E(ANGL)=486.994    |
 | E(IMPR)=106.690    E(VDW )=19.403     E(CDIH)=31.318     E(NOE )=15.942     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1755.494        E(kin)=780.314       temperature=973.164    |
 | Etotal =975.180    grad(E)=111.634    E(BOND)=325.593    E(ANGL)=453.547    |
 | E(IMPR)=134.350    E(VDW )=20.768     E(CDIH)=33.001     E(NOE )=7.922      |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1736.735        E(kin)=788.494       temperature=983.367    |
 | Etotal =948.240    grad(E)=108.386    E(BOND)=335.139    E(ANGL)=418.339    |
 | E(IMPR)=128.386    E(VDW )=20.329     E(CDIH)=28.157     E(NOE )=17.892     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1739.576        E(kin)=806.953       temperature=1006.387   |
 | Etotal =932.623    grad(E)=108.041    E(BOND)=293.151    E(ANGL)=451.018    |
 | E(IMPR)=119.449    E(VDW )=21.423     E(CDIH)=27.785     E(NOE )=19.797     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1739.124        E(kin)=785.348       temperature=979.442    |
 | Etotal =953.776    grad(E)=106.147    E(BOND)=348.770    E(ANGL)=423.912    |
 | E(IMPR)=116.582    E(VDW )=20.624     E(CDIH)=29.531     E(NOE )=14.357     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1750.762        E(kin)=836.511       temperature=1043.250   |
 | Etotal =914.251    grad(E)=105.858    E(BOND)=265.230    E(ANGL)=442.289    |
 | E(IMPR)=132.796    E(VDW )=20.129     E(CDIH)=33.571     E(NOE )=20.235     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1761.879        E(kin)=784.425       temperature=978.291    |
 | Etotal =977.454    grad(E)=107.125    E(BOND)=289.783    E(ANGL)=473.555    |
 | E(IMPR)=143.036    E(VDW )=19.533     E(CDIH)=27.154     E(NOE )=24.394     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1757.005        E(kin)=758.019       temperature=945.359    |
 | Etotal =998.986    grad(E)=111.599    E(BOND)=355.531    E(ANGL)=421.278    |
 | E(IMPR)=156.768    E(VDW )=20.862     E(CDIH)=29.216     E(NOE )=15.331     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1738.181        E(kin)=735.641       temperature=917.451    |
 | Etotal =1002.540   grad(E)=109.122    E(BOND)=319.082    E(ANGL)=478.639    |
 | E(IMPR)=134.751    E(VDW )=22.048     E(CDIH)=28.011     E(NOE )=20.010     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1730.221        E(kin)=845.629       temperature=1054.622   |
 | Etotal =884.592    grad(E)=100.236    E(BOND)=294.399    E(ANGL)=392.379    |
 | E(IMPR)=121.199    E(VDW )=21.453     E(CDIH)=28.151     E(NOE )=27.011     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1729.224        E(kin)=844.186       temperature=1052.823   |
 | Etotal =885.037    grad(E)=99.883     E(BOND)=297.707    E(ANGL)=405.319    |
 | E(IMPR)=107.752    E(VDW )=22.184     E(CDIH)=25.963     E(NOE )=26.112     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1733.275        E(kin)=795.273       temperature=991.820    |
 | Etotal =938.002    grad(E)=105.603    E(BOND)=336.390    E(ANGL)=428.587    |
 | E(IMPR)=120.850    E(VDW )=21.011     E(CDIH)=18.494     E(NOE )=12.670     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1734.202        E(kin)=764.391       temperature=953.306    |
 | Etotal =969.811    grad(E)=107.341    E(BOND)=340.861    E(ANGL)=423.663    |
 | E(IMPR)=150.559    E(VDW )=20.550     E(CDIH)=19.733     E(NOE )=14.444     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1746.483        E(kin)=817.025       temperature=1018.949   |
 | Etotal =929.458    grad(E)=108.290    E(BOND)=328.715    E(ANGL)=435.001    |
 | E(IMPR)=108.893    E(VDW )=20.489     E(CDIH)=23.389     E(NOE )=12.972     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1726.445        E(kin)=845.385       temperature=1054.318   |
 | Etotal =881.060    grad(E)=103.894    E(BOND)=277.189    E(ANGL)=405.643    |
 | E(IMPR)=129.773    E(VDW )=19.198     E(CDIH)=24.205     E(NOE )=25.052     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1731.975        E(kin)=788.902       temperature=983.875    |
 | Etotal =943.072    grad(E)=106.235    E(BOND)=292.374    E(ANGL)=489.386    |
 | E(IMPR)=108.856    E(VDW )=19.587     E(CDIH)=24.270     E(NOE )=8.599      |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1737.027        E(kin)=796.456       temperature=993.296    |
 | Etotal =940.571    grad(E)=105.235    E(BOND)=311.380    E(ANGL)=446.739    |
 | E(IMPR)=114.500    E(VDW )=19.408     E(CDIH)=25.822     E(NOE )=22.722     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1742.841        E(kin)=819.251       temperature=1021.725   |
 | Etotal =923.590    grad(E)=103.381    E(BOND)=311.200    E(ANGL)=435.794    |
 | E(IMPR)=108.533    E(VDW )=18.497     E(CDIH)=27.834     E(NOE )=21.731     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1732.524        E(kin)=829.906       temperature=1035.012   |
 | Etotal =902.618    grad(E)=100.837    E(BOND)=311.800    E(ANGL)=412.410    |
 | E(IMPR)=119.698    E(VDW )=17.874     E(CDIH)=29.857     E(NOE )=10.980     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1739.073        E(kin)=780.432       temperature=973.312    |
 | Etotal =958.641    grad(E)=106.483    E(BOND)=301.763    E(ANGL)=458.945    |
 | E(IMPR)=128.889    E(VDW )=17.614     E(CDIH)=25.145     E(NOE )=26.283     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1732.429        E(kin)=731.780       temperature=912.636    |
 | Etotal =1000.649   grad(E)=108.645    E(BOND)=336.032    E(ANGL)=466.227    |
 | E(IMPR)=139.000    E(VDW )=17.571     E(CDIH)=22.769     E(NOE )=19.050     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1711.956        E(kin)=803.101       temperature=1001.583   |
 | Etotal =908.856    grad(E)=98.054     E(BOND)=312.755    E(ANGL)=406.430    |
 | E(IMPR)=118.063    E(VDW )=18.093     E(CDIH)=26.446     E(NOE )=27.070     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1743.791        E(kin)=797.358       temperature=994.421    |
 | Etotal =946.433    grad(E)=107.081    E(BOND)=303.699    E(ANGL)=434.848    |
 | E(IMPR)=133.513    E(VDW )=18.947     E(CDIH)=31.276     E(NOE )=24.150     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1735.441        E(kin)=796.951       temperature=993.913    |
 | Etotal =938.491    grad(E)=104.666    E(BOND)=284.977    E(ANGL)=462.216    |
 | E(IMPR)=123.677    E(VDW )=18.288     E(CDIH)=29.546     E(NOE )=19.787     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1732.465        E(kin)=824.781       temperature=1028.622   |
 | Etotal =907.684    grad(E)=101.043    E(BOND)=284.363    E(ANGL)=439.653    |
 | E(IMPR)=116.755    E(VDW )=16.677     E(CDIH)=25.310     E(NOE )=24.928     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1712.512        E(kin)=814.829       temperature=1016.210   |
 | Etotal =897.683    grad(E)=104.769    E(BOND)=271.352    E(ANGL)=408.555    |
 | E(IMPR)=152.981    E(VDW )=14.971     E(CDIH)=30.274     E(NOE )=19.550     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1715.308        E(kin)=802.342       temperature=1000.636   |
 | Etotal =912.967    grad(E)=101.474    E(BOND)=318.771    E(ANGL)=408.913    |
 | E(IMPR)=127.331    E(VDW )=14.771     E(CDIH)=26.023     E(NOE )=17.159     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1740.028        E(kin)=844.244       temperature=1052.895   |
 | Etotal =895.784    grad(E)=101.362    E(BOND)=317.863    E(ANGL)=386.020    |
 | E(IMPR)=127.486    E(VDW )=14.856     E(CDIH)=27.812     E(NOE )=21.746     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1747.076        E(kin)=755.967       temperature=942.800    |
 | Etotal =991.109    grad(E)=107.801    E(BOND)=317.552    E(ANGL)=470.882    |
 | E(IMPR)=138.802    E(VDW )=13.301     E(CDIH)=23.642     E(NOE )=26.930     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2748.206        E(kin)=829.362       temperature=1034.335   |
 | Etotal =1918.843   grad(E)=124.688    E(BOND)=308.503    E(ANGL)=429.695    |
 | E(IMPR)=101.682    E(VDW )=6.778      E(CDIH)=1045.445   E(NOE )=26.740     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1529.773        E(kin)=744.064       temperature=927.955    |
 | Etotal =785.709    grad(E)=84.673     E(BOND)=224.808    E(ANGL)=347.130    |
 | E(IMPR)=84.226     E(VDW )=10.475     E(CDIH)=28.637     E(NOE )=90.434     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.976795     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1533.138        E(kin)=744.064       temperature=927.955    |
 | Etotal =789.074    grad(E)=84.675     E(BOND)=224.808    E(ANGL)=347.130    |
 | E(IMPR)=84.226     E(VDW )=13.840     E(CDIH)=28.637     E(NOE )=90.434     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1487.663        E(kin)=704.319       temperature=878.388    |
 | Etotal =783.344    grad(E)=81.570     E(BOND)=197.785    E(ANGL)=388.002    |
 | E(IMPR)=73.657     E(VDW )=22.732     E(CDIH)=35.628     E(NOE )=65.540     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975986     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1495.680        E(kin)=704.319       temperature=878.388    |
 | Etotal =791.361    grad(E)=81.571     E(BOND)=197.785    E(ANGL)=388.002    |
 | E(IMPR)=73.657     E(VDW )=30.749     E(CDIH)=35.628     E(NOE )=65.540     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1412.797        E(kin)=646.750       temperature=806.591    |
 | Etotal =766.048    grad(E)=79.737     E(BOND)=203.294    E(ANGL)=356.694    |
 | E(IMPR)=73.140     E(VDW )=26.332     E(CDIH)=45.237     E(NOE )=61.351     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.948930     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1421.903        E(kin)=646.750       temperature=806.591    |
 | Etotal =775.153    grad(E)=79.737     E(BOND)=203.294    E(ANGL)=356.694    |
 | E(IMPR)=73.140     E(VDW )=35.438     E(CDIH)=45.237     E(NOE )=61.351     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1368.437        E(kin)=653.903       temperature=815.512    |
 | Etotal =714.534    grad(E)=80.623     E(BOND)=207.915    E(ANGL)=310.396    |
 | E(IMPR)=71.051     E(VDW )=16.664     E(CDIH)=39.142     E(NOE )=69.367     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01939     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1373.769        E(kin)=653.903       temperature=815.512    |
 | Etotal =719.865    grad(E)=80.623     E(BOND)=207.915    E(ANGL)=310.396    |
 | E(IMPR)=71.051     E(VDW )=21.995     E(CDIH)=39.142     E(NOE )=69.367     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1286.369        E(kin)=636.297       temperature=793.554    |
 | Etotal =650.072    grad(E)=78.576     E(BOND)=185.239    E(ANGL)=260.270    |
 | E(IMPR)=89.688     E(VDW )=33.735     E(CDIH)=25.849     E(NOE )=55.292     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05807     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1297.816        E(kin)=636.297       temperature=793.554    |
 | Etotal =661.519    grad(E)=78.582     E(BOND)=185.239    E(ANGL)=260.270    |
 | E(IMPR)=89.688     E(VDW )=45.182     E(CDIH)=25.849     E(NOE )=55.292     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1225.894        E(kin)=553.451       temperature=690.234    |
 | Etotal =672.443    grad(E)=81.636     E(BOND)=169.884    E(ANGL)=314.470    |
 | E(IMPR)=90.126     E(VDW )=23.539     E(CDIH)=18.540     E(NOE )=55.884     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986048     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1232.694        E(kin)=553.451       temperature=690.234    |
 | Etotal =679.243    grad(E)=81.639     E(BOND)=169.884    E(ANGL)=314.470    |
 | E(IMPR)=90.126     E(VDW )=30.339     E(CDIH)=18.540     E(NOE )=55.884     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1186.692        E(kin)=511.431       temperature=637.829    |
 | Etotal =675.261    grad(E)=78.669     E(BOND)=186.083    E(ANGL)=287.970    |
 | E(IMPR)=81.585     E(VDW )=31.064     E(CDIH)=15.108     E(NOE )=73.452     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.981275     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1196.328        E(kin)=511.431       temperature=637.829    |
 | Etotal =684.897    grad(E)=78.677     E(BOND)=186.083    E(ANGL)=287.970    |
 | E(IMPR)=81.585     E(VDW )=40.700     E(CDIH)=15.108     E(NOE )=73.452     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1058.823        E(kin)=465.327       temperature=580.330    |
 | Etotal =593.496    grad(E)=76.300     E(BOND)=160.926    E(ANGL)=250.994    |
 | E(IMPR)=69.933     E(VDW )=24.827     E(CDIH)=26.006     E(NOE )=60.811     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967217     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1065.263        E(kin)=465.327       temperature=580.330    |
 | Etotal =599.936    grad(E)=76.310     E(BOND)=160.926    E(ANGL)=250.994    |
 | E(IMPR)=69.933     E(VDW )=31.266     E(CDIH)=26.006     E(NOE )=60.811     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=990.579         E(kin)=437.037       temperature=545.048    |
 | Etotal =553.542    grad(E)=74.587     E(BOND)=155.936    E(ANGL)=214.543    |
 | E(IMPR)=65.417     E(VDW )=28.945     E(CDIH)=29.313     E(NOE )=59.388     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990997     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=997.893         E(kin)=437.037       temperature=545.048    |
 | Etotal =560.856    grad(E)=74.607     E(BOND)=155.936    E(ANGL)=214.543    |
 | E(IMPR)=65.417     E(VDW )=36.259     E(CDIH)=29.313     E(NOE )=59.388     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=926.599         E(kin)=380.367       temperature=474.372    |
 | Etotal =546.232    grad(E)=73.539     E(BOND)=151.981    E(ANGL)=232.188    |
 | E(IMPR)=63.452     E(VDW )=27.382     E(CDIH)=29.739     E(NOE )=41.491     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.948744     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=932.844         E(kin)=380.367       temperature=474.372    |
 | Etotal =552.477    grad(E)=73.553     E(BOND)=151.981    E(ANGL)=232.188    |
 | E(IMPR)=63.452     E(VDW )=33.626     E(CDIH)=29.739     E(NOE )=41.491     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=842.354         E(kin)=352.568       temperature=439.703    |
 | Etotal =489.786    grad(E)=67.686     E(BOND)=131.015    E(ANGL)=209.947    |
 | E(IMPR)=51.939     E(VDW )=34.468     E(CDIH)=22.989     E(NOE )=39.428     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977118     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=851.311         E(kin)=352.568       temperature=439.703    |
 | Etotal =498.744    grad(E)=67.704     E(BOND)=131.015    E(ANGL)=209.947    |
 | E(IMPR)=51.939     E(VDW )=43.425     E(CDIH)=22.989     E(NOE )=39.428     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=741.347         E(kin)=329.079       temperature=410.409    |
 | Etotal =412.268    grad(E)=60.546     E(BOND)=108.375    E(ANGL)=166.342    |
 | E(IMPR)=40.612     E(VDW )=33.353     E(CDIH)=20.744     E(NOE )=42.843     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02602     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=748.124         E(kin)=329.079       temperature=410.409    |
 | Etotal =419.045    grad(E)=60.573     E(BOND)=108.375    E(ANGL)=166.342    |
 | E(IMPR)=40.612     E(VDW )=40.130     E(CDIH)=20.744     E(NOE )=42.843     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=664.321         E(kin)=273.252       temperature=340.785    |
 | Etotal =391.069    grad(E)=56.113     E(BOND)=86.145     E(ANGL)=154.945    |
 | E(IMPR)=49.304     E(VDW )=23.311     E(CDIH)=21.052     E(NOE )=56.312     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973670     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=667.741         E(kin)=273.252       temperature=340.785    |
 | Etotal =394.489    grad(E)=56.161     E(BOND)=86.145     E(ANGL)=154.945    |
 | E(IMPR)=49.304     E(VDW )=26.731     E(CDIH)=21.052     E(NOE )=56.312     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=586.996         E(kin)=244.601       temperature=305.053    |
 | Etotal =342.395    grad(E)=53.782     E(BOND)=74.355     E(ANGL)=144.611    |
 | E(IMPR)=31.279     E(VDW )=19.113     E(CDIH)=13.395     E(NOE )=59.641     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01684     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=589.087         E(kin)=244.601       temperature=305.053    |
 | Etotal =344.486    grad(E)=53.792     E(BOND)=74.355     E(ANGL)=144.611    |
 | E(IMPR)=31.279     E(VDW )=21.204     E(CDIH)=13.395     E(NOE )=59.641     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=524.563         E(kin)=206.413       temperature=257.427    |
 | Etotal =318.150    grad(E)=51.697     E(BOND)=74.112     E(ANGL)=119.431    |
 | E(IMPR)=28.686     E(VDW )=18.694     E(CDIH)=21.337     E(NOE )=55.890     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02971     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=526.056         E(kin)=206.413       temperature=257.427    |
 | Etotal =319.643    grad(E)=51.702     E(BOND)=74.112     E(ANGL)=119.431    |
 | E(IMPR)=28.686     E(VDW )=20.188     E(CDIH)=21.337     E(NOE )=55.890     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=431.692         E(kin)=155.468       temperature=193.892    |
 | Etotal =276.224    grad(E)=45.788     E(BOND)=60.479     E(ANGL)=108.065    |
 | E(IMPR)=26.980     E(VDW )=15.765     E(CDIH)=14.796     E(NOE )=50.139     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969458     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=432.055         E(kin)=155.468       temperature=193.892    |
 | Etotal =276.587    grad(E)=45.758     E(BOND)=60.479     E(ANGL)=108.065    |
 | E(IMPR)=26.980     E(VDW )=16.128     E(CDIH)=14.796     E(NOE )=50.139     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=343.745         E(kin)=118.534       temperature=147.829    |
 | Etotal =225.211    grad(E)=38.084     E(BOND)=48.512     E(ANGL)=81.390     |
 | E(IMPR)=15.891     E(VDW )=8.063      E(CDIH)=14.630     E(NOE )=56.726     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.985528     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=342.435         E(kin)=118.534       temperature=147.829    |
 | Etotal =223.901    grad(E)=38.043     E(BOND)=48.512     E(ANGL)=81.390     |
 | E(IMPR)=15.891     E(VDW )=6.753      E(CDIH)=14.630     E(NOE )=56.726     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=263.932         E(kin)=80.619        temperature=100.543    |
 | Etotal =183.314    grad(E)=32.245     E(BOND)=31.754     E(ANGL)=60.467     |
 | E(IMPR)=12.320     E(VDW )=6.402      E(CDIH)=17.224     E(NOE )=55.147     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00543     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =133.787    grad(E)=3.371      E(BOND)=4.504      E(ANGL)=25.189     |
 | E(IMPR)=4.182      E(VDW )=31.192     E(CDIH)=15.850     E(NOE )=52.869     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =128.009    grad(E)=1.850      E(BOND)=4.778      E(ANGL)=23.614     |
 | E(IMPR)=3.556      E(VDW )=28.003     E(CDIH)=15.532     E(NOE )=52.526     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =125.175    grad(E)=1.615      E(BOND)=4.821      E(ANGL)=22.554     |
 | E(IMPR)=3.230      E(VDW )=26.184     E(CDIH)=15.139     E(NOE )=53.247     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.422    grad(E)=1.039      E(BOND)=4.483      E(ANGL)=21.818     |
 | E(IMPR)=2.914      E(VDW )=24.883     E(CDIH)=15.168     E(NOE )=54.156     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =122.093    grad(E)=1.362      E(BOND)=3.959      E(ANGL)=21.268     |
 | E(IMPR)=2.917      E(VDW )=23.748     E(CDIH)=15.150     E(NOE )=55.051     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.119    grad(E)=0.866      E(BOND)=3.773      E(ANGL)=20.912     |
 | E(IMPR)=2.895      E(VDW )=23.191     E(CDIH)=15.062     E(NOE )=55.286     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.185    grad(E)=0.986      E(BOND)=3.841      E(ANGL)=20.516     |
 | E(IMPR)=2.969      E(VDW )=22.883     E(CDIH)=14.910     E(NOE )=55.065     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.434    grad(E)=1.370      E(BOND)=3.810      E(ANGL)=19.899     |
 | E(IMPR)=2.871      E(VDW )=22.569     E(CDIH)=14.953     E(NOE )=55.332     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.021    grad(E)=0.634      E(BOND)=3.817      E(ANGL)=19.780     |
 | E(IMPR)=2.883      E(VDW )=22.184     E(CDIH)=15.070     E(NOE )=55.287     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.580    grad(E)=0.784      E(BOND)=4.056      E(ANGL)=19.970     |
 | E(IMPR)=2.819      E(VDW )=21.612     E(CDIH)=15.211     E(NOE )=54.912     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.155    grad(E)=0.690      E(BOND)=3.939      E(ANGL)=19.988     |
 | E(IMPR)=2.829      E(VDW )=21.065     E(CDIH)=14.955     E(NOE )=55.379     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.680    grad(E)=0.740      E(BOND)=3.880      E(ANGL)=20.107     |
 | E(IMPR)=2.970      E(VDW )=20.515     E(CDIH)=14.775     E(NOE )=55.433     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.152    grad(E)=0.779      E(BOND)=3.927      E(ANGL)=20.101     |
 | E(IMPR)=2.913      E(VDW )=20.647     E(CDIH)=14.381     E(NOE )=55.183     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.512    grad(E)=0.746      E(BOND)=4.059      E(ANGL)=20.008     |
 | E(IMPR)=2.810      E(VDW )=19.799     E(CDIH)=13.868     E(NOE )=55.968     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.889    grad(E)=0.788      E(BOND)=3.695      E(ANGL)=19.384     |
 | E(IMPR)=2.785      E(VDW )=19.075     E(CDIH)=14.064     E(NOE )=56.886     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.274    grad(E)=0.778      E(BOND)=3.610      E(ANGL)=18.829     |
 | E(IMPR)=2.790      E(VDW )=18.487     E(CDIH)=14.071     E(NOE )=57.486     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.822    grad(E)=0.697      E(BOND)=3.598      E(ANGL)=18.962     |
 | E(IMPR)=2.833      E(VDW )=17.992     E(CDIH)=13.952     E(NOE )=57.485     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.376    grad(E)=0.671      E(BOND)=3.744      E(ANGL)=19.421     |
 | E(IMPR)=2.836      E(VDW )=17.576     E(CDIH)=13.970     E(NOE )=56.829     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.962    grad(E)=0.594      E(BOND)=3.717      E(ANGL)=19.461     |
 | E(IMPR)=2.791      E(VDW )=17.332     E(CDIH)=13.664     E(NOE )=56.998     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.654    grad(E)=0.398      E(BOND)=3.506      E(ANGL)=19.297     |
 | E(IMPR)=2.823      E(VDW )=17.218     E(CDIH)=13.606     E(NOE )=57.204     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.393    grad(E)=0.544      E(BOND)=3.580      E(ANGL)=19.375     |
 | E(IMPR)=2.734      E(VDW )=17.008     E(CDIH)=13.373     E(NOE )=57.324     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.131    grad(E)=0.588      E(BOND)=3.439      E(ANGL)=19.220     |
 | E(IMPR)=2.742      E(VDW )=16.750     E(CDIH)=13.328     E(NOE )=57.652     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.982    grad(E)=0.377      E(BOND)=3.472      E(ANGL)=19.183     |
 | E(IMPR)=2.712      E(VDW )=16.557     E(CDIH)=13.321     E(NOE )=57.738     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.861    grad(E)=0.330      E(BOND)=3.500      E(ANGL)=19.126     |
 | E(IMPR)=2.714      E(VDW )=16.567     E(CDIH)=13.290     E(NOE )=57.664     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.785    grad(E)=0.266      E(BOND)=3.499      E(ANGL)=19.133     |
 | E(IMPR)=2.732      E(VDW )=16.483     E(CDIH)=13.436     E(NOE )=57.503     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.706    grad(E)=0.286      E(BOND)=3.524      E(ANGL)=19.135     |
 | E(IMPR)=2.755      E(VDW )=16.497     E(CDIH)=13.404     E(NOE )=57.391     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.596    grad(E)=0.363      E(BOND)=3.652      E(ANGL)=19.072     |
 | E(IMPR)=2.784      E(VDW )=16.459     E(CDIH)=13.343     E(NOE )=57.287     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.502    grad(E)=0.248      E(BOND)=3.550      E(ANGL)=19.013     |
 | E(IMPR)=2.744      E(VDW )=16.524     E(CDIH)=13.182     E(NOE )=57.489     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.409    grad(E)=0.319      E(BOND)=3.476      E(ANGL)=19.027     |
 | E(IMPR)=2.715      E(VDW )=16.457     E(CDIH)=12.997     E(NOE )=57.737     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.321    grad(E)=0.288      E(BOND)=3.414      E(ANGL)=19.066     |
 | E(IMPR)=2.737      E(VDW )=16.271     E(CDIH)=12.927     E(NOE )=57.905     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.274    grad(E)=0.229      E(BOND)=3.376      E(ANGL)=19.100     |
 | E(IMPR)=2.714      E(VDW )=16.225     E(CDIH)=12.855     E(NOE )=58.004     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.212    grad(E)=0.253      E(BOND)=3.414      E(ANGL)=19.125     |
 | E(IMPR)=2.730      E(VDW )=16.103     E(CDIH)=12.785     E(NOE )=58.054     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.170    grad(E)=0.246      E(BOND)=3.401      E(ANGL)=19.099     |
 | E(IMPR)=2.759      E(VDW )=16.023     E(CDIH)=12.850     E(NOE )=58.038     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.126    grad(E)=0.194      E(BOND)=3.386      E(ANGL)=19.142     |
 | E(IMPR)=2.747      E(VDW )=15.943     E(CDIH)=12.882     E(NOE )=58.025     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.093    grad(E)=0.238      E(BOND)=3.375      E(ANGL)=19.114     |
 | E(IMPR)=2.773      E(VDW )=15.973     E(CDIH)=12.873     E(NOE )=57.986     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.062    grad(E)=0.181      E(BOND)=3.370      E(ANGL)=19.181     |
 | E(IMPR)=2.779      E(VDW )=15.943     E(CDIH)=12.789     E(NOE )=57.999     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.027    grad(E)=0.235      E(BOND)=3.372      E(ANGL)=19.149     |
 | E(IMPR)=2.773      E(VDW )=15.957     E(CDIH)=12.688     E(NOE )=58.088     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.991    grad(E)=0.193      E(BOND)=3.374      E(ANGL)=19.126     |
 | E(IMPR)=2.752      E(VDW )=16.012     E(CDIH)=12.643     E(NOE )=58.084     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.966    grad(E)=0.170      E(BOND)=3.359      E(ANGL)=19.043     |
 | E(IMPR)=2.755      E(VDW )=16.013     E(CDIH)=12.664     E(NOE )=58.132     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.940    grad(E)=0.194      E(BOND)=3.341      E(ANGL)=18.950     |
 | E(IMPR)=2.739      E(VDW )=15.970     E(CDIH)=12.625     E(NOE )=58.314     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.125 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.125  E(NOE)=  43.738

 NOEPRI: RMS diff. =   0.086,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.086,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.856885E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.173  Energy=    0.014 C=    1.000 Equil=  -70.065 Delta=   -6.892
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.340  Energy=    0.040 C=    1.000 Equil=  -31.762 Delta=  -11.422
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.938
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.93848     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.350497E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.501
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.500842     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.355
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.354641     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_23.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_23.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    24.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.158003811E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.25681     -0.18737      0.13693
         ang. mom. [amu A/ps]  :  38687.25355  54496.00681  79899.94151
         kin. ener. [Kcal/mol] :      3.85137
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1575.843        E(kin)=796.315       temperature=993.120    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1981.337        E(kin)=821.063       temperature=1023.985   |
 | Etotal =1160.274   grad(E)=63.845     E(BOND)=236.841    E(ANGL)=352.393    |
 | E(IMPR)=71.881     E(VDW )=11.439     E(CDIH)=159.585    E(NOE )=328.136    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1875.189        E(kin)=817.266       temperature=1019.248   |
 | Etotal =1057.923   grad(E)=60.067     E(BOND)=213.354    E(ANGL)=342.784    |
 | E(IMPR)=99.810     E(VDW )=14.625     E(CDIH)=109.875    E(NOE )=277.474    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1833.197        E(kin)=788.151       temperature=982.938    |
 | Etotal =1045.046   grad(E)=59.429     E(BOND)=211.312    E(ANGL)=440.738    |
 | E(IMPR)=72.497     E(VDW )=16.263     E(CDIH)=89.059     E(NOE )=215.176    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1801.909        E(kin)=788.200       temperature=982.999    |
 | Etotal =1013.709   grad(E)=58.195     E(BOND)=208.616    E(ANGL)=358.427    |
 | E(IMPR)=111.669    E(VDW )=19.564     E(CDIH)=96.943     E(NOE )=218.489    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1794.451        E(kin)=829.620       temperature=1034.657   |
 | Etotal =964.831    grad(E)=59.095     E(BOND)=202.091    E(ANGL)=368.031    |
 | E(IMPR)=87.334     E(VDW )=19.786     E(CDIH)=110.807    E(NOE )=176.781    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1727.286        E(kin)=820.302       temperature=1023.036   |
 | Etotal =906.983    grad(E)=58.536     E(BOND)=209.935    E(ANGL)=321.780    |
 | E(IMPR)=89.570     E(VDW )=21.930     E(CDIH)=114.019    E(NOE )=149.749    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1756.594        E(kin)=802.565       temperature=1000.914   |
 | Etotal =954.030    grad(E)=56.565     E(BOND)=210.743    E(ANGL)=368.431    |
 | E(IMPR)=96.075     E(VDW )=26.726     E(CDIH)=118.447    E(NOE )=133.607    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1814.159        E(kin)=815.520       temperature=1017.071   |
 | Etotal =998.639    grad(E)=58.798     E(BOND)=214.748    E(ANGL)=398.783    |
 | E(IMPR)=104.694    E(VDW )=30.896     E(CDIH)=93.285     E(NOE )=156.233    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1762.320        E(kin)=779.079       temperature=971.624    |
 | Etotal =983.241    grad(E)=60.847     E(BOND)=214.442    E(ANGL)=393.914    |
 | E(IMPR)=79.887     E(VDW )=25.701     E(CDIH)=89.699     E(NOE )=179.597    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1820.332        E(kin)=847.510       temperature=1056.967   |
 | Etotal =972.823    grad(E)=57.928     E(BOND)=212.410    E(ANGL)=383.030    |
 | E(IMPR)=103.078    E(VDW )=22.651     E(CDIH)=81.138     E(NOE )=170.515    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1742.305        E(kin)=817.381       temperature=1019.392   |
 | Etotal =924.924    grad(E)=58.185     E(BOND)=227.460    E(ANGL)=326.292    |
 | E(IMPR)=104.008    E(VDW )=18.287     E(CDIH)=85.917     E(NOE )=162.961    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1699.346        E(kin)=803.582       temperature=1002.184   |
 | Etotal =895.764    grad(E)=59.439     E(BOND)=203.190    E(ANGL)=362.412    |
 | E(IMPR)=84.885     E(VDW )=17.576     E(CDIH)=86.362     E(NOE )=141.339    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1725.934        E(kin)=794.337       temperature=990.653    |
 | Etotal =931.597    grad(E)=57.820     E(BOND)=199.296    E(ANGL)=364.821    |
 | E(IMPR)=96.311     E(VDW )=18.225     E(CDIH)=98.877     E(NOE )=154.068    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1741.188        E(kin)=776.916       temperature=968.926    |
 | Etotal =964.272    grad(E)=60.443     E(BOND)=238.987    E(ANGL)=349.579    |
 | E(IMPR)=103.766    E(VDW )=18.881     E(CDIH)=120.975    E(NOE )=132.084    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1701.197        E(kin)=813.026       temperature=1013.961   |
 | Etotal =888.172    grad(E)=60.852     E(BOND)=234.716    E(ANGL)=380.247    |
 | E(IMPR)=101.130    E(VDW )=19.037     E(CDIH)=62.915     E(NOE )=90.127     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1601.987        E(kin)=748.247       temperature=933.172    |
 | Etotal =853.741    grad(E)=61.192     E(BOND)=223.663    E(ANGL)=391.330    |
 | E(IMPR)=82.121     E(VDW )=19.601     E(CDIH)=43.849     E(NOE )=93.176     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1632.123        E(kin)=739.841       temperature=922.689    |
 | Etotal =892.282    grad(E)=59.829     E(BOND)=230.065    E(ANGL)=386.392    |
 | E(IMPR)=94.586     E(VDW )=17.660     E(CDIH)=63.545     E(NOE )=100.034    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1583.871        E(kin)=800.821       temperature=998.740    |
 | Etotal =783.050    grad(E)=55.870     E(BOND)=202.911    E(ANGL)=368.851    |
 | E(IMPR)=78.042     E(VDW )=18.803     E(CDIH)=34.837     E(NOE )=79.605     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1534.452        E(kin)=792.188       temperature=987.973    |
 | Etotal =742.264    grad(E)=56.120     E(BOND)=189.360    E(ANGL)=352.651    |
 | E(IMPR)=89.199     E(VDW )=21.797     E(CDIH)=32.262     E(NOE )=56.995     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1522.694        E(kin)=824.620       temperature=1028.420   |
 | Etotal =698.074    grad(E)=56.274     E(BOND)=189.006    E(ANGL)=318.846    |
 | E(IMPR)=93.662     E(VDW )=23.831     E(CDIH)=28.310     E(NOE )=44.420     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1529.012        E(kin)=773.283       temperature=964.396    |
 | Etotal =755.729    grad(E)=57.235     E(BOND)=197.172    E(ANGL)=355.605    |
 | E(IMPR)=87.557     E(VDW )=26.527     E(CDIH)=43.061     E(NOE )=45.806     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1521.662        E(kin)=858.086       temperature=1070.158   |
 | Etotal =663.575    grad(E)=55.694     E(BOND)=183.127    E(ANGL)=297.232    |
 | E(IMPR)=67.412     E(VDW )=26.604     E(CDIH)=43.871     E(NOE )=45.329     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1540.550        E(kin)=823.095       temperature=1026.519   |
 | Etotal =717.455    grad(E)=56.432     E(BOND)=197.628    E(ANGL)=313.048    |
 | E(IMPR)=88.566     E(VDW )=27.704     E(CDIH)=35.162     E(NOE )=55.348     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1538.598        E(kin)=840.247       temperature=1047.909   |
 | Etotal =698.351    grad(E)=57.132     E(BOND)=197.869    E(ANGL)=310.559    |
 | E(IMPR)=50.554     E(VDW )=30.771     E(CDIH)=61.872     E(NOE )=46.726     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1556.092        E(kin)=807.017       temperature=1006.467   |
 | Etotal =749.075    grad(E)=58.796     E(BOND)=201.777    E(ANGL)=335.616    |
 | E(IMPR)=73.116     E(VDW )=31.789     E(CDIH)=61.895     E(NOE )=44.882     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1589.081        E(kin)=769.020       temperature=959.079    |
 | Etotal =820.061    grad(E)=60.832     E(BOND)=228.249    E(ANGL)=364.665    |
 | E(IMPR)=106.478    E(VDW )=31.129     E(CDIH)=42.412     E(NOE )=47.128     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1601.939        E(kin)=750.738       temperature=936.278    |
 | Etotal =851.201    grad(E)=61.369     E(BOND)=232.869    E(ANGL)=402.478    |
 | E(IMPR)=111.351    E(VDW )=30.863     E(CDIH)=32.598     E(NOE )=41.042     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1579.468        E(kin)=773.360       temperature=964.492    |
 | Etotal =806.108    grad(E)=60.993     E(BOND)=234.118    E(ANGL)=366.003    |
 | E(IMPR)=80.080     E(VDW )=27.675     E(CDIH)=56.555     E(NOE )=41.677     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1609.479        E(kin)=794.663       temperature=991.059    |
 | Etotal =814.817    grad(E)=60.982     E(BOND)=237.744    E(ANGL)=362.227    |
 | E(IMPR)=126.552    E(VDW )=24.240     E(CDIH)=43.084     E(NOE )=20.969     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1543.550        E(kin)=795.845       temperature=992.534    |
 | Etotal =747.705    grad(E)=56.936     E(BOND)=194.711    E(ANGL)=355.232    |
 | E(IMPR)=97.967     E(VDW )=23.058     E(CDIH)=50.822     E(NOE )=25.916     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1551.526        E(kin)=810.797       temperature=1011.181   |
 | Etotal =740.729    grad(E)=58.823     E(BOND)=221.254    E(ANGL)=329.613    |
 | E(IMPR)=77.943     E(VDW )=20.699     E(CDIH)=63.017     E(NOE )=28.202     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1543.570        E(kin)=838.105       temperature=1045.239   |
 | Etotal =705.465    grad(E)=57.459     E(BOND)=196.551    E(ANGL)=331.184    |
 | E(IMPR)=82.764     E(VDW )=20.473     E(CDIH)=63.389     E(NOE )=11.105     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1503.330        E(kin)=804.676       temperature=1003.547   |
 | Etotal =698.654    grad(E)=56.102     E(BOND)=212.721    E(ANGL)=300.716    |
 | E(IMPR)=88.289     E(VDW )=24.336     E(CDIH)=58.873     E(NOE )=13.720     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1523.380        E(kin)=804.896       temperature=1003.822   |
 | Etotal =718.484    grad(E)=57.596     E(BOND)=181.224    E(ANGL)=358.915    |
 | E(IMPR)=73.654     E(VDW )=25.445     E(CDIH)=57.780     E(NOE )=21.465     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1520.263        E(kin)=780.330       temperature=973.185    |
 | Etotal =739.933    grad(E)=56.853     E(BOND)=199.945    E(ANGL)=367.472    |
 | E(IMPR)=87.521     E(VDW )=26.702     E(CDIH)=48.225     E(NOE )=10.067     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1536.286        E(kin)=822.523       temperature=1025.805   |
 | Etotal =713.763    grad(E)=56.682     E(BOND)=202.288    E(ANGL)=336.420    |
 | E(IMPR)=64.928     E(VDW )=28.150     E(CDIH)=49.682     E(NOE )=32.295     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1524.267        E(kin)=820.764       temperature=1023.611   |
 | Etotal =703.503    grad(E)=56.321     E(BOND)=203.070    E(ANGL)=321.250    |
 | E(IMPR)=62.237     E(VDW )=30.152     E(CDIH)=57.391     E(NOE )=29.402     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1590.458        E(kin)=789.510       temperature=984.633    |
 | Etotal =800.948    grad(E)=60.509     E(BOND)=233.579    E(ANGL)=350.435    |
 | E(IMPR)=108.099    E(VDW )=30.014     E(CDIH)=68.122     E(NOE )=10.699     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1603.458        E(kin)=783.223       temperature=976.792    |
 | Etotal =820.235    grad(E)=61.818     E(BOND)=256.581    E(ANGL)=356.711    |
 | E(IMPR)=89.288     E(VDW )=28.812     E(CDIH)=71.508     E(NOE )=17.334     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1571.259        E(kin)=770.728       temperature=961.210    |
 | Etotal =800.531    grad(E)=60.066     E(BOND)=246.826    E(ANGL)=353.246    |
 | E(IMPR)=81.073     E(VDW )=28.933     E(CDIH)=66.516     E(NOE )=23.937     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1613.761        E(kin)=798.673       temperature=996.060    |
 | Etotal =815.089    grad(E)=60.741     E(BOND)=216.200    E(ANGL)=386.581    |
 | E(IMPR)=80.709     E(VDW )=28.506     E(CDIH)=60.677     E(NOE )=42.415     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1599.838        E(kin)=813.138       temperature=1014.101   |
 | Etotal =786.700    grad(E)=58.047     E(BOND)=222.153    E(ANGL)=361.126    |
 | E(IMPR)=89.224     E(VDW )=28.843     E(CDIH)=57.683     E(NOE )=27.671     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1624.956        E(kin)=770.716       temperature=961.194    |
 | Etotal =854.240    grad(E)=64.933     E(BOND)=261.912    E(ANGL)=375.141    |
 | E(IMPR)=81.044     E(VDW )=28.655     E(CDIH)=56.020     E(NOE )=51.469     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1583.785        E(kin)=782.498       temperature=975.889    |
 | Etotal =801.286    grad(E)=61.591     E(BOND)=223.610    E(ANGL)=386.395    |
 | E(IMPR)=83.057     E(VDW )=30.925     E(CDIH)=49.001     E(NOE )=28.299     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1666.092        E(kin)=771.975       temperature=962.765    |
 | Etotal =894.117    grad(E)=63.011     E(BOND)=241.229    E(ANGL)=412.120    |
 | E(IMPR)=86.455     E(VDW )=36.570     E(CDIH)=46.205     E(NOE )=71.537     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1610.378        E(kin)=817.435       temperature=1019.460   |
 | Etotal =792.943    grad(E)=61.734     E(BOND)=231.818    E(ANGL)=365.386    |
 | E(IMPR)=71.605     E(VDW )=39.433     E(CDIH)=43.744     E(NOE )=40.958     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1626.163        E(kin)=808.998       temperature=1008.937   |
 | Etotal =817.165    grad(E)=62.358     E(BOND)=239.684    E(ANGL)=370.006    |
 | E(IMPR)=76.783     E(VDW )=42.106     E(CDIH)=56.929     E(NOE )=31.657     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1632.189        E(kin)=862.073       temperature=1075.129   |
 | Etotal =770.117    grad(E)=60.404     E(BOND)=207.892    E(ANGL)=354.566    |
 | E(IMPR)=88.642     E(VDW )=46.518     E(CDIH)=47.119     E(NOE )=25.380     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1620.187        E(kin)=804.498       temperature=1003.325   |
 | Etotal =815.689    grad(E)=62.996     E(BOND)=244.035    E(ANGL)=383.750    |
 | E(IMPR)=74.396     E(VDW )=47.550     E(CDIH)=44.557     E(NOE )=21.402     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1609.669        E(kin)=773.907       temperature=965.174    |
 | Etotal =835.761    grad(E)=61.825     E(BOND)=249.496    E(ANGL)=381.910    |
 | E(IMPR)=67.243     E(VDW )=50.172     E(CDIH)=58.242     E(NOE )=28.698     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1643.383        E(kin)=791.807       temperature=987.497    |
 | Etotal =851.577    grad(E)=61.375     E(BOND)=235.612    E(ANGL)=408.294    |
 | E(IMPR)=66.802     E(VDW )=53.952     E(CDIH)=58.013     E(NOE )=28.903     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1654.262        E(kin)=789.193       temperature=984.238    |
 | Etotal =865.069    grad(E)=63.309     E(BOND)=274.090    E(ANGL)=391.012    |
 | E(IMPR)=77.711     E(VDW )=53.257     E(CDIH)=36.142     E(NOE )=32.858     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1662.059        E(kin)=825.552       temperature=1029.583   |
 | Etotal =836.507    grad(E)=62.184     E(BOND)=241.820    E(ANGL)=379.170    |
 | E(IMPR)=102.803    E(VDW )=49.049     E(CDIH)=35.804     E(NOE )=27.861     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1613.935        E(kin)=788.378       temperature=983.221    |
 | Etotal =825.557    grad(E)=63.427     E(BOND)=251.464    E(ANGL)=343.569    |
 | E(IMPR)=91.895     E(VDW )=52.206     E(CDIH)=50.093     E(NOE )=36.330     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1614.882        E(kin)=806.373       temperature=1005.663   |
 | Etotal =808.509    grad(E)=60.525     E(BOND)=235.014    E(ANGL)=386.942    |
 | E(IMPR)=64.213     E(VDW )=55.417     E(CDIH)=53.351     E(NOE )=13.571     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1623.996        E(kin)=799.080       temperature=996.569    |
 | Etotal =824.916    grad(E)=63.698     E(BOND)=260.773    E(ANGL)=375.298    |
 | E(IMPR)=70.289     E(VDW )=51.950     E(CDIH)=57.480     E(NOE )=9.125      |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1617.066        E(kin)=822.587       temperature=1025.884   |
 | Etotal =794.480    grad(E)=60.207     E(BOND)=216.728    E(ANGL)=381.802    |
 | E(IMPR)=72.173     E(VDW )=48.137     E(CDIH)=51.538     E(NOE )=24.101     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1622.935        E(kin)=785.636       temperature=979.802    |
 | Etotal =837.299    grad(E)=64.046     E(BOND)=262.780    E(ANGL)=364.580    |
 | E(IMPR)=74.304     E(VDW )=41.520     E(CDIH)=48.063     E(NOE )=46.053     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1588.380        E(kin)=788.000       temperature=982.750    |
 | Etotal =800.381    grad(E)=61.804     E(BOND)=221.400    E(ANGL)=390.492    |
 | E(IMPR)=81.836     E(VDW )=35.877     E(CDIH)=37.283     E(NOE )=33.493     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1573.743        E(kin)=782.060       temperature=975.343    |
 | Etotal =791.682    grad(E)=64.187     E(BOND)=256.150    E(ANGL)=370.389    |
 | E(IMPR)=73.930     E(VDW )=34.580     E(CDIH)=38.781     E(NOE )=17.852     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1613.072        E(kin)=791.887       temperature=987.598    |
 | Etotal =821.185    grad(E)=63.243     E(BOND)=240.920    E(ANGL)=399.127    |
 | E(IMPR)=74.723     E(VDW )=36.472     E(CDIH)=48.055     E(NOE )=21.888     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1590.923        E(kin)=780.081       temperature=972.874    |
 | Etotal =810.842    grad(E)=64.049     E(BOND)=241.935    E(ANGL)=406.463    |
 | E(IMPR)=66.725     E(VDW )=36.398     E(CDIH)=42.231     E(NOE )=17.090     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1595.554        E(kin)=787.276       temperature=981.847    |
 | Etotal =808.278    grad(E)=60.119     E(BOND)=224.126    E(ANGL)=380.098    |
 | E(IMPR)=101.211    E(VDW )=36.477     E(CDIH)=39.949     E(NOE )=26.417     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1589.502        E(kin)=806.797       temperature=1006.193   |
 | Etotal =782.704    grad(E)=61.406     E(BOND)=234.718    E(ANGL)=400.246    |
 | E(IMPR)=60.069     E(VDW )=34.407     E(CDIH)=37.721     E(NOE )=15.543     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1593.880        E(kin)=847.350       temperature=1056.768   |
 | Etotal =746.530    grad(E)=62.804     E(BOND)=260.385    E(ANGL)=334.471    |
 | E(IMPR)=59.436     E(VDW )=32.425     E(CDIH)=39.553     E(NOE )=20.261     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1585.028        E(kin)=748.061       temperature=932.941    |
 | Etotal =836.967    grad(E)=65.433     E(BOND)=276.477    E(ANGL)=394.831    |
 | E(IMPR)=69.270     E(VDW )=29.228     E(CDIH)=43.583     E(NOE )=23.578     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1603.220        E(kin)=829.450       temperature=1034.444   |
 | Etotal =773.770    grad(E)=62.623     E(BOND)=232.167    E(ANGL)=374.039    |
 | E(IMPR)=72.088     E(VDW )=27.287     E(CDIH)=39.247     E(NOE )=28.942     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1613.048        E(kin)=797.576       temperature=994.693    |
 | Etotal =815.471    grad(E)=64.207     E(BOND)=258.751    E(ANGL)=387.786    |
 | E(IMPR)=81.178     E(VDW )=24.735     E(CDIH)=35.636     E(NOE )=27.386     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1546.990        E(kin)=791.527       temperature=987.148    |
 | Etotal =755.464    grad(E)=63.595     E(BOND)=233.212    E(ANGL)=366.614    |
 | E(IMPR)=74.476     E(VDW )=20.682     E(CDIH)=38.034     E(NOE )=22.444     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1598.431        E(kin)=799.957       temperature=997.662    |
 | Etotal =798.474    grad(E)=63.478     E(BOND)=259.005    E(ANGL)=362.724    |
 | E(IMPR)=89.322     E(VDW )=18.974     E(CDIH)=36.465     E(NOE )=31.984     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1599.778        E(kin)=818.547       temperature=1020.846   |
 | Etotal =781.232    grad(E)=64.042     E(BOND)=253.305    E(ANGL)=372.015    |
 | E(IMPR)=69.069     E(VDW )=19.078     E(CDIH)=33.738     E(NOE )=34.027     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1601.570        E(kin)=851.499       temperature=1061.943   |
 | Etotal =750.070    grad(E)=61.007     E(BOND)=206.767    E(ANGL)=361.737    |
 | E(IMPR)=105.608    E(VDW )=20.690     E(CDIH)=37.729     E(NOE )=17.539     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1614.351        E(kin)=738.866       temperature=921.473    |
 | Etotal =875.485    grad(E)=66.536     E(BOND)=286.371    E(ANGL)=424.304    |
 | E(IMPR)=64.895     E(VDW )=19.419     E(CDIH)=60.238     E(NOE )=20.258     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1612.657        E(kin)=828.467       temperature=1033.218   |
 | Etotal =784.190    grad(E)=63.449     E(BOND)=252.831    E(ANGL)=367.143    |
 | E(IMPR)=82.726     E(VDW )=16.700     E(CDIH)=47.849     E(NOE )=16.941     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1624.440        E(kin)=816.573       temperature=1018.385   |
 | Etotal =807.867    grad(E)=65.710     E(BOND)=277.123    E(ANGL)=378.460    |
 | E(IMPR)=79.769     E(VDW )=13.604     E(CDIH)=33.422     E(NOE )=25.489     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1606.906        E(kin)=791.481       temperature=987.091    |
 | Etotal =815.426    grad(E)=65.577     E(BOND)=257.590    E(ANGL)=381.406    |
 | E(IMPR)=97.359     E(VDW )=14.008     E(CDIH)=36.784     E(NOE )=28.279     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1584.309        E(kin)=807.319       temperature=1006.844   |
 | Etotal =776.990    grad(E)=62.587     E(BOND)=236.223    E(ANGL)=401.138    |
 | E(IMPR)=73.775     E(VDW )=15.554     E(CDIH)=34.165     E(NOE )=16.133     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1600.494        E(kin)=794.204       temperature=990.488    |
 | Etotal =806.290    grad(E)=63.859     E(BOND)=240.411    E(ANGL)=394.818    |
 | E(IMPR)=91.171     E(VDW )=17.380     E(CDIH)=43.285     E(NOE )=19.227     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1621.057        E(kin)=790.975       temperature=986.460    |
 | Etotal =830.082    grad(E)=62.772     E(BOND)=250.214    E(ANGL)=415.172    |
 | E(IMPR)=95.241     E(VDW )=18.609     E(CDIH)=37.753     E(NOE )=13.093     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1597.478        E(kin)=790.155       temperature=985.437    |
 | Etotal =807.324    grad(E)=64.423     E(BOND)=254.052    E(ANGL)=381.345    |
 | E(IMPR)=83.910     E(VDW )=17.396     E(CDIH)=44.342     E(NOE )=26.279     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1605.857        E(kin)=790.502       temperature=985.871    |
 | Etotal =815.355    grad(E)=65.542     E(BOND)=274.332    E(ANGL)=375.337    |
 | E(IMPR)=74.587     E(VDW )=16.465     E(CDIH)=40.553     E(NOE )=34.080     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1574.931        E(kin)=857.256       temperature=1069.123   |
 | Etotal =717.675    grad(E)=60.285     E(BOND)=228.290    E(ANGL)=336.478    |
 | E(IMPR)=80.363     E(VDW )=16.591     E(CDIH)=32.141     E(NOE )=23.812     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1603.065        E(kin)=834.152       temperature=1040.308   |
 | Etotal =768.913    grad(E)=60.869     E(BOND)=215.644    E(ANGL)=396.851    |
 | E(IMPR)=84.220     E(VDW )=18.080     E(CDIH)=28.751     E(NOE )=25.367     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1633.902        E(kin)=782.156       temperature=975.462    |
 | Etotal =851.746    grad(E)=64.347     E(BOND)=272.572    E(ANGL)=420.335    |
 | E(IMPR)=80.146     E(VDW )=18.164     E(CDIH)=29.551     E(NOE )=30.978     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1619.972        E(kin)=811.144       temperature=1011.614   |
 | Etotal =808.828    grad(E)=62.660     E(BOND)=241.909    E(ANGL)=397.476    |
 | E(IMPR)=99.033     E(VDW )=17.573     E(CDIH)=35.311     E(NOE )=17.526     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1625.425        E(kin)=774.252       temperature=965.604    |
 | Etotal =851.173    grad(E)=67.563     E(BOND)=319.405    E(ANGL)=372.973    |
 | E(IMPR)=68.529     E(VDW )=18.097     E(CDIH)=43.366     E(NOE )=28.803     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1594.764        E(kin)=758.577       temperature=946.056    |
 | Etotal =836.187    grad(E)=64.786     E(BOND)=275.679    E(ANGL)=370.315    |
 | E(IMPR)=91.493     E(VDW )=20.434     E(CDIH)=39.436     E(NOE )=38.829     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1626.282        E(kin)=822.975       temperature=1026.368   |
 | Etotal =803.308    grad(E)=64.444     E(BOND)=257.139    E(ANGL)=397.620    |
 | E(IMPR)=64.976     E(VDW )=21.264     E(CDIH)=36.974     E(NOE )=25.335     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1614.888        E(kin)=749.477       temperature=934.707    |
 | Etotal =865.411    grad(E)=65.222     E(BOND)=266.255    E(ANGL)=432.500    |
 | E(IMPR)=74.975     E(VDW )=18.345     E(CDIH)=48.174     E(NOE )=25.162     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1599.363        E(kin)=762.910       temperature=951.459    |
 | Etotal =836.454    grad(E)=67.264     E(BOND)=269.767    E(ANGL)=396.162    |
 | E(IMPR)=96.831     E(VDW )=14.772     E(CDIH)=33.744     E(NOE )=25.177     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1610.894        E(kin)=823.102       temperature=1026.527   |
 | Etotal =787.792    grad(E)=62.729     E(BOND)=259.977    E(ANGL)=363.569    |
 | E(IMPR)=103.172    E(VDW )=15.126     E(CDIH)=34.583     E(NOE )=11.366     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1593.166        E(kin)=799.388       temperature=996.952    |
 | Etotal =793.779    grad(E)=62.189     E(BOND)=266.088    E(ANGL)=365.519    |
 | E(IMPR)=79.869     E(VDW )=14.534     E(CDIH)=44.075     E(NOE )=23.694     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1634.316        E(kin)=833.139       temperature=1039.045   |
 | Etotal =801.176    grad(E)=64.721     E(BOND)=240.723    E(ANGL)=378.968    |
 | E(IMPR)=82.318     E(VDW )=18.318     E(CDIH)=49.409     E(NOE )=31.441     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1670.216        E(kin)=777.306       temperature=969.413    |
 | Etotal =892.911    grad(E)=70.663     E(BOND)=289.385    E(ANGL)=431.341    |
 | E(IMPR)=70.265     E(VDW )=19.307     E(CDIH)=53.513     E(NOE )=29.100     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1607.012        E(kin)=753.574       temperature=939.815    |
 | Etotal =853.438    grad(E)=66.646     E(BOND)=298.737    E(ANGL)=387.263    |
 | E(IMPR)=95.665     E(VDW )=19.566     E(CDIH)=35.413     E(NOE )=16.795     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1606.871        E(kin)=762.427       temperature=950.857    |
 | Etotal =844.443    grad(E)=65.553     E(BOND)=239.321    E(ANGL)=443.917    |
 | E(IMPR)=81.272     E(VDW )=17.890     E(CDIH)=35.964     E(NOE )=26.079     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1601.047        E(kin)=794.952       temperature=991.420    |
 | Etotal =806.095    grad(E)=62.675     E(BOND)=239.740    E(ANGL)=386.375    |
 | E(IMPR)=79.218     E(VDW )=19.823     E(CDIH)=47.428     E(NOE )=33.512     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1611.522        E(kin)=817.484       temperature=1019.520   |
 | Etotal =794.039    grad(E)=64.148     E(BOND)=276.101    E(ANGL)=345.222    |
 | E(IMPR)=87.802     E(VDW )=20.807     E(CDIH)=42.735     E(NOE )=21.371     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1579.218        E(kin)=828.256       temperature=1032.955   |
 | Etotal =750.962    grad(E)=62.901     E(BOND)=233.958    E(ANGL)=366.950    |
 | E(IMPR)=63.936     E(VDW )=20.629     E(CDIH)=48.813     E(NOE )=16.676     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1589.963        E(kin)=697.252       temperature=869.574    |
 | Etotal =892.711    grad(E)=68.983     E(BOND)=273.199    E(ANGL)=436.887    |
 | E(IMPR)=107.475    E(VDW )=21.522     E(CDIH)=35.722     E(NOE )=17.906     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1593.665        E(kin)=807.632       temperature=1007.234   |
 | Etotal =786.033    grad(E)=63.454     E(BOND)=267.042    E(ANGL)=367.923    |
 | E(IMPR)=74.785     E(VDW )=21.140     E(CDIH)=39.801     E(NOE )=15.341     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1578.006        E(kin)=784.234       temperature=978.053    |
 | Etotal =793.772    grad(E)=62.862     E(BOND)=239.823    E(ANGL)=399.381    |
 | E(IMPR)=90.828     E(VDW )=20.620     E(CDIH)=35.196     E(NOE )=7.923      |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1554.790        E(kin)=819.273       temperature=1021.752   |
 | Etotal =735.516    grad(E)=60.892     E(BOND)=245.105    E(ANGL)=355.426    |
 | E(IMPR)=61.094     E(VDW )=19.862     E(CDIH)=29.321     E(NOE )=24.708     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1591.167        E(kin)=818.872       temperature=1021.251   |
 | Etotal =772.296    grad(E)=61.798     E(BOND)=221.875    E(ANGL)=392.532    |
 | E(IMPR)=71.963     E(VDW )=20.986     E(CDIH)=30.704     E(NOE )=34.236     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1610.989        E(kin)=793.865       temperature=990.065    |
 | Etotal =817.124    grad(E)=62.830     E(BOND)=250.309    E(ANGL)=392.405    |
 | E(IMPR)=97.572     E(VDW )=18.742     E(CDIH)=32.548     E(NOE )=25.548     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1618.193        E(kin)=807.700       temperature=1007.319   |
 | Etotal =810.493    grad(E)=64.408     E(BOND)=244.142    E(ANGL)=404.370    |
 | E(IMPR)=62.624     E(VDW )=19.415     E(CDIH)=42.099     E(NOE )=37.843     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1613.717        E(kin)=785.495       temperature=979.626    |
 | Etotal =828.222    grad(E)=65.417     E(BOND)=253.828    E(ANGL)=397.818    |
 | E(IMPR)=65.516     E(VDW )=18.206     E(CDIH)=60.776     E(NOE )=32.077     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1622.440        E(kin)=815.598       temperature=1017.168   |
 | Etotal =806.842    grad(E)=62.302     E(BOND)=252.878    E(ANGL)=367.997    |
 | E(IMPR)=91.949     E(VDW )=17.407     E(CDIH)=56.773     E(NOE )=19.837     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1594.584        E(kin)=818.102       temperature=1020.292   |
 | Etotal =776.482    grad(E)=62.161     E(BOND)=241.572    E(ANGL)=369.311    |
 | E(IMPR)=80.501     E(VDW )=16.035     E(CDIH)=49.370     E(NOE )=19.693     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1588.561        E(kin)=778.867       temperature=971.360    |
 | Etotal =809.693    grad(E)=63.173     E(BOND)=262.156    E(ANGL)=341.156    |
 | E(IMPR)=113.351    E(VDW )=16.736     E(CDIH)=39.563     E(NOE )=36.731     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1577.485        E(kin)=778.750       temperature=971.214    |
 | Etotal =798.735    grad(E)=63.299     E(BOND)=250.570    E(ANGL)=378.915    |
 | E(IMPR)=101.908    E(VDW )=17.167     E(CDIH)=29.496     E(NOE )=20.679     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1558.906        E(kin)=794.601       temperature=990.982    |
 | Etotal =764.305    grad(E)=64.601     E(BOND)=241.003    E(ANGL)=360.170    |
 | E(IMPR)=93.168     E(VDW )=16.677     E(CDIH)=30.882     E(NOE )=22.406     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1589.749        E(kin)=764.652       temperature=953.632    |
 | Etotal =825.097    grad(E)=64.559     E(BOND)=264.260    E(ANGL)=371.051    |
 | E(IMPR)=99.579     E(VDW )=17.150     E(CDIH)=38.606     E(NOE )=34.451     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1593.028        E(kin)=818.182       temperature=1020.392   |
 | Etotal =774.845    grad(E)=62.267     E(BOND)=228.106    E(ANGL)=407.923    |
 | E(IMPR)=67.131     E(VDW )=16.910     E(CDIH)=35.906     E(NOE )=18.870     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1582.314        E(kin)=797.837       temperature=995.018    |
 | Etotal =784.477    grad(E)=66.463     E(BOND)=271.907    E(ANGL)=387.932    |
 | E(IMPR)=58.140     E(VDW )=15.998     E(CDIH)=31.963     E(NOE )=18.537     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1579.863        E(kin)=795.765       temperature=992.434    |
 | Etotal =784.098    grad(E)=63.087     E(BOND)=260.435    E(ANGL)=379.240    |
 | E(IMPR)=83.006     E(VDW )=14.060     E(CDIH)=25.883     E(NOE )=21.474     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1567.978        E(kin)=767.379       temperature=957.033    |
 | Etotal =800.599    grad(E)=63.778     E(BOND)=249.794    E(ANGL)=394.431    |
 | E(IMPR)=90.538     E(VDW )=14.736     E(CDIH)=34.357     E(NOE )=16.744     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1559.439        E(kin)=774.979       temperature=966.512    |
 | Etotal =784.460    grad(E)=62.487     E(BOND)=225.651    E(ANGL)=383.974    |
 | E(IMPR)=109.568    E(VDW )=16.105     E(CDIH)=24.125     E(NOE )=25.036     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1545.007        E(kin)=779.875       temperature=972.617    |
 | Etotal =765.132    grad(E)=63.234     E(BOND)=227.719    E(ANGL)=399.168    |
 | E(IMPR)=77.293     E(VDW )=14.814     E(CDIH)=20.918     E(NOE )=25.219     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1554.055        E(kin)=783.913       temperature=977.653    |
 | Etotal =770.141    grad(E)=64.429     E(BOND)=250.161    E(ANGL)=372.758    |
 | E(IMPR)=87.709     E(VDW )=17.149     E(CDIH)=27.666     E(NOE )=14.698     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1572.373        E(kin)=797.424       temperature=994.503    |
 | Etotal =774.948    grad(E)=63.041     E(BOND)=259.936    E(ANGL)=359.736    |
 | E(IMPR)=79.689     E(VDW )=20.031     E(CDIH)=46.473     E(NOE )=9.083      |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1608.707        E(kin)=830.691       temperature=1035.991   |
 | Etotal =778.017    grad(E)=61.971     E(BOND)=226.451    E(ANGL)=387.072    |
 | E(IMPR)=79.280     E(VDW )=20.193     E(CDIH)=53.151     E(NOE )=11.870     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1581.531        E(kin)=855.392       temperature=1066.798   |
 | Etotal =726.139    grad(E)=60.882     E(BOND)=225.873    E(ANGL)=347.803    |
 | E(IMPR)=67.775     E(VDW )=20.257     E(CDIH)=54.245     E(NOE )=10.184     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1602.287        E(kin)=827.870       temperature=1032.473   |
 | Etotal =774.418    grad(E)=65.452     E(BOND)=284.803    E(ANGL)=331.991    |
 | E(IMPR)=79.179     E(VDW )=23.206     E(CDIH)=41.709     E(NOE )=13.530     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1594.783        E(kin)=805.354       temperature=1004.393   |
 | Etotal =789.429    grad(E)=63.906     E(BOND)=228.356    E(ANGL)=405.111    |
 | E(IMPR)=77.585     E(VDW )=24.332     E(CDIH)=43.928     E(NOE )=10.117     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1615.739        E(kin)=849.106       temperature=1058.958   |
 | Etotal =766.634    grad(E)=64.549     E(BOND)=257.565    E(ANGL)=354.197    |
 | E(IMPR)=62.683     E(VDW )=25.318     E(CDIH)=43.878     E(NOE )=22.993     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1592.599        E(kin)=842.847       temperature=1051.153   |
 | Etotal =749.751    grad(E)=61.919     E(BOND)=228.813    E(ANGL)=350.962    |
 | E(IMPR)=80.503     E(VDW )=25.167     E(CDIH)=46.151     E(NOE )=18.155     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1632.415        E(kin)=834.673       temperature=1040.958   |
 | Etotal =797.742    grad(E)=63.249     E(BOND)=279.257    E(ANGL)=366.400    |
 | E(IMPR)=80.689     E(VDW )=22.945     E(CDIH)=39.270     E(NOE )=9.180      |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1623.526        E(kin)=820.642       temperature=1023.460   |
 | Etotal =802.884    grad(E)=66.819     E(BOND)=276.127    E(ANGL)=371.523    |
 | E(IMPR)=78.695     E(VDW )=21.210     E(CDIH)=35.841     E(NOE )=19.487     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1591.895        E(kin)=796.642       temperature=993.527    |
 | Etotal =795.253    grad(E)=66.479     E(BOND)=278.628    E(ANGL)=365.753    |
 | E(IMPR)=76.836     E(VDW )=21.039     E(CDIH)=34.148     E(NOE )=18.850     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1580.933        E(kin)=782.233       temperature=975.557    |
 | Etotal =798.701    grad(E)=64.151     E(BOND)=254.048    E(ANGL)=392.124    |
 | E(IMPR)=76.668     E(VDW )=21.429     E(CDIH)=38.966     E(NOE )=15.467     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1612.889        E(kin)=807.504       temperature=1007.075   |
 | Etotal =805.385    grad(E)=64.163     E(BOND)=264.164    E(ANGL)=369.058    |
 | E(IMPR)=73.891     E(VDW )=22.326     E(CDIH)=51.026     E(NOE )=24.920     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1624.122        E(kin)=839.217       temperature=1046.625   |
 | Etotal =784.905    grad(E)=62.174     E(BOND)=281.320    E(ANGL)=311.153    |
 | E(IMPR)=95.184     E(VDW )=22.155     E(CDIH)=43.343     E(NOE )=31.750     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1584.686        E(kin)=803.496       temperature=1002.076   |
 | Etotal =781.190    grad(E)=64.629     E(BOND)=271.926    E(ANGL)=328.835    |
 | E(IMPR)=98.953     E(VDW )=21.471     E(CDIH)=31.842     E(NOE )=28.163     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1581.551        E(kin)=826.586       temperature=1030.872   |
 | Etotal =754.965    grad(E)=61.066     E(BOND)=243.043    E(ANGL)=363.719    |
 | E(IMPR)=74.259     E(VDW )=20.191     E(CDIH)=24.712     E(NOE )=29.041     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1551.834        E(kin)=838.167       temperature=1045.315   |
 | Etotal =713.667    grad(E)=59.951     E(BOND)=243.781    E(ANGL)=334.880    |
 | E(IMPR)=77.302     E(VDW )=18.771     E(CDIH)=24.132     E(NOE )=14.800     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1571.723        E(kin)=784.232       temperature=978.051    |
 | Etotal =787.491    grad(E)=64.367     E(BOND)=265.425    E(ANGL)=366.076    |
 | E(IMPR)=83.311     E(VDW )=20.562     E(CDIH)=27.893     E(NOE )=24.224     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1579.952        E(kin)=785.758       temperature=979.954    |
 | Etotal =794.194    grad(E)=63.517     E(BOND)=280.647    E(ANGL)=353.266    |
 | E(IMPR)=79.939     E(VDW )=21.172     E(CDIH)=35.340     E(NOE )=23.831     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1606.140        E(kin)=769.699       temperature=959.926    |
 | Etotal =836.441    grad(E)=64.159     E(BOND)=246.287    E(ANGL)=400.979    |
 | E(IMPR)=98.983     E(VDW )=22.772     E(CDIH)=49.155     E(NOE )=18.265     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1626.911        E(kin)=820.784       temperature=1023.636   |
 | Etotal =806.127    grad(E)=66.051     E(BOND)=256.908    E(ANGL)=379.292    |
 | E(IMPR)=82.819     E(VDW )=21.028     E(CDIH)=44.611     E(NOE )=21.468     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1574.383        E(kin)=826.031       temperature=1030.181   |
 | Etotal =748.351    grad(E)=63.156     E(BOND)=268.894    E(ANGL)=321.341    |
 | E(IMPR)=81.781     E(VDW )=21.024     E(CDIH)=29.120     E(NOE )=26.192     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1581.708        E(kin)=805.649       temperature=1004.761   |
 | Etotal =776.059    grad(E)=62.699     E(BOND)=253.361    E(ANGL)=350.431    |
 | E(IMPR)=87.399     E(VDW )=22.187     E(CDIH)=39.731     E(NOE )=22.950     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1592.978        E(kin)=764.714       temperature=953.709    |
 | Etotal =828.264    grad(E)=65.803     E(BOND)=286.395    E(ANGL)=379.605    |
 | E(IMPR)=79.525     E(VDW )=23.211     E(CDIH)=44.996     E(NOE )=14.532     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1606.279        E(kin)=800.431       temperature=998.253    |
 | Etotal =805.848    grad(E)=62.786     E(BOND)=249.726    E(ANGL)=384.203    |
 | E(IMPR)=85.016     E(VDW )=24.015     E(CDIH)=47.186     E(NOE )=15.702     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1621.685        E(kin)=834.858       temperature=1041.189   |
 | Etotal =786.827    grad(E)=64.785     E(BOND)=252.974    E(ANGL)=375.418    |
 | E(IMPR)=70.066     E(VDW )=24.003     E(CDIH)=51.774     E(NOE )=12.592     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1594.902        E(kin)=826.425       temperature=1030.672   |
 | Etotal =768.477    grad(E)=63.154     E(BOND)=250.763    E(ANGL)=364.776    |
 | E(IMPR)=69.729     E(VDW )=21.426     E(CDIH)=53.611     E(NOE )=8.172      |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1596.094        E(kin)=809.057       temperature=1009.011   |
 | Etotal =787.037    grad(E)=64.764     E(BOND)=268.707    E(ANGL)=368.674    |
 | E(IMPR)=75.623     E(VDW )=21.104     E(CDIH)=37.273     E(NOE )=15.655     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1583.387        E(kin)=777.712       temperature=969.919    |
 | Etotal =805.675    grad(E)=65.401     E(BOND)=265.003    E(ANGL)=389.704    |
 | E(IMPR)=75.639     E(VDW )=22.640     E(CDIH)=38.210     E(NOE )=14.479     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1586.873        E(kin)=749.007       temperature=934.121    |
 | Etotal =837.865    grad(E)=67.751     E(BOND)=305.034    E(ANGL)=371.627    |
 | E(IMPR)=76.402     E(VDW )=26.293     E(CDIH)=45.797     E(NOE )=12.712     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1615.068        E(kin)=804.104       temperature=1002.835   |
 | Etotal =810.964    grad(E)=65.171     E(BOND)=282.287    E(ANGL)=371.422    |
 | E(IMPR)=69.422     E(VDW )=29.623     E(CDIH)=44.751     E(NOE )=13.458     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1626.909        E(kin)=799.810       temperature=997.479    |
 | Etotal =827.099    grad(E)=65.694     E(BOND)=292.021    E(ANGL)=350.899    |
 | E(IMPR)=77.396     E(VDW )=29.930     E(CDIH)=53.691     E(NOE )=23.163     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1636.480        E(kin)=822.021       temperature=1025.179   |
 | Etotal =814.459    grad(E)=63.693     E(BOND)=292.304    E(ANGL)=340.457    |
 | E(IMPR)=75.621     E(VDW )=30.546     E(CDIH)=45.657     E(NOE )=29.873     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1623.592        E(kin)=773.817       temperature=965.062    |
 | Etotal =849.775    grad(E)=67.089     E(BOND)=298.818    E(ANGL)=407.629    |
 | E(IMPR)=54.615     E(VDW )=27.916     E(CDIH)=40.910     E(NOE )=19.886     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1622.881        E(kin)=817.766       temperature=1019.872   |
 | Etotal =805.116    grad(E)=65.860     E(BOND)=280.878    E(ANGL)=371.408    |
 | E(IMPR)=69.679     E(VDW )=23.874     E(CDIH)=37.686     E(NOE )=21.591     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1593.258        E(kin)=799.696       temperature=997.337    |
 | Etotal =793.562    grad(E)=64.300     E(BOND)=274.207    E(ANGL)=350.402    |
 | E(IMPR)=77.803     E(VDW )=19.808     E(CDIH)=50.767     E(NOE )=20.575     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1594.577        E(kin)=829.905       temperature=1035.012   |
 | Etotal =764.672    grad(E)=62.924     E(BOND)=205.248    E(ANGL)=391.075    |
 | E(IMPR)=88.301     E(VDW )=19.698     E(CDIH)=42.267     E(NOE )=18.083     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1613.302        E(kin)=780.298       temperature=973.145    |
 | Etotal =833.003    grad(E)=63.071     E(BOND)=256.209    E(ANGL)=387.477    |
 | E(IMPR)=102.894    E(VDW )=20.088     E(CDIH)=51.884     E(NOE )=14.451     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1609.373        E(kin)=804.115       temperature=1002.848   |
 | Etotal =805.258    grad(E)=61.637     E(BOND)=256.020    E(ANGL)=377.905    |
 | E(IMPR)=77.628     E(VDW )=17.975     E(CDIH)=50.571     E(NOE )=25.159     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1596.845        E(kin)=833.264       temperature=1039.200   |
 | Etotal =763.581    grad(E)=60.985     E(BOND)=247.089    E(ANGL)=374.181    |
 | E(IMPR)=66.872     E(VDW )=17.421     E(CDIH)=47.925     E(NOE )=10.094     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1595.521        E(kin)=792.380       temperature=988.213    |
 | Etotal =803.141    grad(E)=63.400     E(BOND)=280.874    E(ANGL)=359.210    |
 | E(IMPR)=89.285     E(VDW )=16.542     E(CDIH)=45.867     E(NOE )=11.363     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1606.899        E(kin)=860.050       temperature=1072.606   |
 | Etotal =746.849    grad(E)=61.483     E(BOND)=261.133    E(ANGL)=330.526    |
 | E(IMPR)=67.932     E(VDW )=16.212     E(CDIH)=39.317     E(NOE )=31.728     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1587.346        E(kin)=777.497       temperature=969.651    |
 | Etotal =809.850    grad(E)=64.087     E(BOND)=267.339    E(ANGL)=386.441    |
 | E(IMPR)=82.090     E(VDW )=18.812     E(CDIH)=29.828     E(NOE )=25.340     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1597.795        E(kin)=814.661       temperature=1016.000   |
 | Etotal =783.134    grad(E)=62.990     E(BOND)=268.255    E(ANGL)=358.577    |
 | E(IMPR)=85.628     E(VDW )=20.154     E(CDIH)=29.772     E(NOE )=20.749     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1620.603        E(kin)=818.150       temperature=1020.352   |
 | Etotal =802.453    grad(E)=63.354     E(BOND)=261.778    E(ANGL)=391.252    |
 | E(IMPR)=68.803     E(VDW )=20.109     E(CDIH)=34.808     E(NOE )=25.703     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1595.045        E(kin)=825.961       temperature=1030.093   |
 | Etotal =769.083    grad(E)=63.734     E(BOND)=262.868    E(ANGL)=355.264    |
 | E(IMPR)=77.062     E(VDW )=21.715     E(CDIH)=38.150     E(NOE )=14.025     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1592.490        E(kin)=787.583       temperature=982.230    |
 | Etotal =804.907    grad(E)=62.635     E(BOND)=263.637    E(ANGL)=365.623    |
 | E(IMPR)=90.541     E(VDW )=22.344     E(CDIH)=40.504     E(NOE )=22.259     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1595.862        E(kin)=843.911       temperature=1052.479   |
 | Etotal =751.951    grad(E)=61.831     E(BOND)=241.109    E(ANGL)=341.960    |
 | E(IMPR)=78.833     E(VDW )=21.837     E(CDIH)=33.124     E(NOE )=35.088     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1620.616        E(kin)=790.343       temperature=985.673    |
 | Etotal =830.273    grad(E)=62.691     E(BOND)=247.677    E(ANGL)=406.991    |
 | E(IMPR)=104.911    E(VDW )=23.037     E(CDIH)=28.731     E(NOE )=18.926     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1565.323        E(kin)=783.485       temperature=977.120    |
 | Etotal =781.837    grad(E)=60.849     E(BOND)=231.946    E(ANGL)=394.313    |
 | E(IMPR)=73.440     E(VDW )=23.526     E(CDIH)=34.718     E(NOE )=23.896     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1577.509        E(kin)=799.088       temperature=996.579    |
 | Etotal =778.421    grad(E)=61.541     E(BOND)=232.796    E(ANGL)=400.317    |
 | E(IMPR)=74.712     E(VDW )=23.733     E(CDIH)=29.577     E(NOE )=17.286     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1589.633        E(kin)=804.944       temperature=1003.882   |
 | Etotal =784.688    grad(E)=62.373     E(BOND)=221.504    E(ANGL)=407.999    |
 | E(IMPR)=79.926     E(VDW )=28.696     E(CDIH)=33.512     E(NOE )=13.051     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1594.772        E(kin)=817.299       temperature=1019.291   |
 | Etotal =777.473    grad(E)=61.619     E(BOND)=233.838    E(ANGL)=359.486    |
 | E(IMPR)=93.920     E(VDW )=28.651     E(CDIH)=38.229     E(NOE )=23.349     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1607.788        E(kin)=784.996       temperature=979.004    |
 | Etotal =822.791    grad(E)=64.432     E(BOND)=270.788    E(ANGL)=403.154    |
 | E(IMPR)=73.721     E(VDW )=30.979     E(CDIH)=32.662     E(NOE )=11.486     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1596.801        E(kin)=788.816       temperature=983.768    |
 | Etotal =807.985    grad(E)=63.092     E(BOND)=255.670    E(ANGL)=391.084    |
 | E(IMPR)=80.469     E(VDW )=31.169     E(CDIH)=35.463     E(NOE )=14.131     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1628.786        E(kin)=828.355       temperature=1033.078   |
 | Etotal =800.431    grad(E)=63.810     E(BOND)=277.291    E(ANGL)=386.192    |
 | E(IMPR)=54.123     E(VDW )=28.711     E(CDIH)=37.906     E(NOE )=16.207     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1619.690        E(kin)=794.234       temperature=990.524    |
 | Etotal =825.457    grad(E)=63.407     E(BOND)=270.777    E(ANGL)=389.127    |
 | E(IMPR)=70.160     E(VDW )=28.724     E(CDIH)=35.840     E(NOE )=30.829     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1638.055        E(kin)=789.349       temperature=984.432    |
 | Etotal =848.706    grad(E)=65.043     E(BOND)=266.126    E(ANGL)=419.869    |
 | E(IMPR)=76.677     E(VDW )=26.579     E(CDIH)=31.256     E(NOE )=28.199     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1620.586        E(kin)=783.686       temperature=977.370    |
 | Etotal =836.900    grad(E)=67.265     E(BOND)=257.291    E(ANGL)=398.392    |
 | E(IMPR)=101.106    E(VDW )=24.692     E(CDIH)=38.957     E(NOE )=16.463     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1590.167        E(kin)=768.205       temperature=958.063    |
 | Etotal =821.962    grad(E)=65.092     E(BOND)=277.839    E(ANGL)=372.367    |
 | E(IMPR)=98.362     E(VDW )=22.604     E(CDIH)=38.021     E(NOE )=12.769     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1615.501        E(kin)=839.602       temperature=1047.106   |
 | Etotal =775.898    grad(E)=61.367     E(BOND)=268.137    E(ANGL)=343.317    |
 | E(IMPR)=64.296     E(VDW )=21.505     E(CDIH)=45.243     E(NOE )=33.400     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1582.619        E(kin)=831.356       temperature=1036.821   |
 | Etotal =751.263    grad(E)=62.798     E(BOND)=252.666    E(ANGL)=356.727    |
 | E(IMPR)=73.163     E(VDW )=17.537     E(CDIH)=38.246     E(NOE )=12.923     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1601.717        E(kin)=845.826       temperature=1054.868   |
 | Etotal =755.890    grad(E)=63.808     E(BOND)=237.811    E(ANGL)=365.969    |
 | E(IMPR)=82.301     E(VDW )=16.062     E(CDIH)=34.040     E(NOE )=19.707     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1595.316        E(kin)=823.929       temperature=1027.559   |
 | Etotal =771.387    grad(E)=63.025     E(BOND)=256.484    E(ANGL)=346.525    |
 | E(IMPR)=79.650     E(VDW )=14.690     E(CDIH)=35.955     E(NOE )=38.082     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1593.494        E(kin)=784.936       temperature=978.929    |
 | Etotal =808.557    grad(E)=65.152     E(BOND)=261.243    E(ANGL)=410.675    |
 | E(IMPR)=75.166     E(VDW )=16.004     E(CDIH)=23.683     E(NOE )=21.785     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1563.939        E(kin)=833.062       temperature=1038.949   |
 | Etotal =730.877    grad(E)=62.638     E(BOND)=265.348    E(ANGL)=331.543    |
 | E(IMPR)=68.165     E(VDW )=15.758     E(CDIH)=21.687     E(NOE )=28.377     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1590.169        E(kin)=819.371       temperature=1021.874   |
 | Etotal =770.798    grad(E)=63.654     E(BOND)=238.233    E(ANGL)=369.258    |
 | E(IMPR)=84.864     E(VDW )=15.946     E(CDIH)=37.517     E(NOE )=24.980     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1568.574        E(kin)=794.083       temperature=990.336    |
 | Etotal =774.491    grad(E)=60.914     E(BOND)=231.703    E(ANGL)=384.927    |
 | E(IMPR)=84.220     E(VDW )=16.845     E(CDIH)=35.528     E(NOE )=21.269     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1575.230        E(kin)=803.918       temperature=1002.603   |
 | Etotal =771.312    grad(E)=64.387     E(BOND)=266.969    E(ANGL)=366.715    |
 | E(IMPR)=66.454     E(VDW )=14.614     E(CDIH)=32.906     E(NOE )=23.653     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1603.272        E(kin)=794.202       temperature=990.484    |
 | Etotal =809.070    grad(E)=65.537     E(BOND)=260.461    E(ANGL)=393.585    |
 | E(IMPR)=82.444     E(VDW )=16.169     E(CDIH)=35.247     E(NOE )=21.165     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1590.953        E(kin)=789.357       temperature=984.442    |
 | Etotal =801.597    grad(E)=61.738     E(BOND)=261.494    E(ANGL)=375.069    |
 | E(IMPR)=93.678     E(VDW )=18.766     E(CDIH)=34.387     E(NOE )=18.204     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1589.763        E(kin)=783.177       temperature=976.735    |
 | Etotal =806.586    grad(E)=65.507     E(BOND)=254.994    E(ANGL)=386.013    |
 | E(IMPR)=105.638    E(VDW )=17.100     E(CDIH)=31.162     E(NOE )=11.679     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1589.144        E(kin)=792.257       temperature=988.059    |
 | Etotal =796.887    grad(E)=64.549     E(BOND)=269.912    E(ANGL)=361.104    |
 | E(IMPR)=84.058     E(VDW )=18.039     E(CDIH)=37.168     E(NOE )=26.604     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1619.087        E(kin)=776.065       temperature=967.865    |
 | Etotal =843.022    grad(E)=67.140     E(BOND)=258.394    E(ANGL)=427.036    |
 | E(IMPR)=82.229     E(VDW )=18.750     E(CDIH)=30.338     E(NOE )=26.276     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1613.002        E(kin)=788.359       temperature=983.198    |
 | Etotal =824.642    grad(E)=63.971     E(BOND)=263.719    E(ANGL)=396.121    |
 | E(IMPR)=83.531     E(VDW )=17.192     E(CDIH)=30.293     E(NOE )=33.785     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1571.961        E(kin)=799.953       temperature=997.658    |
 | Etotal =772.008    grad(E)=66.660     E(BOND)=281.093    E(ANGL)=344.771    |
 | E(IMPR)=79.838     E(VDW )=17.868     E(CDIH)=32.003     E(NOE )=16.434     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1591.319        E(kin)=798.230       temperature=995.508    |
 | Etotal =793.089    grad(E)=63.532     E(BOND)=265.284    E(ANGL)=380.993    |
 | E(IMPR)=75.876     E(VDW )=17.245     E(CDIH)=38.992     E(NOE )=14.700     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1607.134        E(kin)=868.877       temperature=1083.615   |
 | Etotal =738.257    grad(E)=62.722     E(BOND)=261.920    E(ANGL)=337.738    |
 | E(IMPR)=72.282     E(VDW )=18.195     E(CDIH)=36.834     E(NOE )=11.287     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1577.547        E(kin)=820.510       temperature=1023.295   |
 | Etotal =757.037    grad(E)=63.035     E(BOND)=257.518    E(ANGL)=351.304    |
 | E(IMPR)=78.347     E(VDW )=18.076     E(CDIH)=39.267     E(NOE )=12.525     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1608.465        E(kin)=770.298       temperature=960.673    |
 | Etotal =838.167    grad(E)=65.425     E(BOND)=291.833    E(ANGL)=378.088    |
 | E(IMPR)=79.864     E(VDW )=18.208     E(CDIH)=44.029     E(NOE )=26.145     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1590.074        E(kin)=841.498       temperature=1049.470   |
 | Etotal =748.576    grad(E)=63.218     E(BOND)=253.759    E(ANGL)=347.650    |
 | E(IMPR)=72.409     E(VDW )=17.308     E(CDIH)=43.709     E(NOE )=13.743     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1594.349        E(kin)=811.348       temperature=1011.868   |
 | Etotal =783.001    grad(E)=63.590     E(BOND)=249.482    E(ANGL)=394.123    |
 | E(IMPR)=77.296     E(VDW )=15.546     E(CDIH)=38.042     E(NOE )=8.512      |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1601.827        E(kin)=803.740       temperature=1002.380   |
 | Etotal =798.087    grad(E)=62.819     E(BOND)=271.756    E(ANGL)=368.489    |
 | E(IMPR)=87.569     E(VDW )=15.765     E(CDIH)=34.811     E(NOE )=19.696     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1589.181        E(kin)=837.099       temperature=1043.983   |
 | Etotal =752.082    grad(E)=67.164     E(BOND)=263.493    E(ANGL)=354.522    |
 | E(IMPR)=67.862     E(VDW )=16.959     E(CDIH)=32.656     E(NOE )=16.589     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1573.222        E(kin)=796.778       temperature=993.698    |
 | Etotal =776.444    grad(E)=62.746     E(BOND)=224.108    E(ANGL)=400.818    |
 | E(IMPR)=78.531     E(VDW )=18.358     E(CDIH)=31.155     E(NOE )=23.475     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1594.836        E(kin)=822.526       temperature=1025.809   |
 | Etotal =772.310    grad(E)=64.989     E(BOND)=250.955    E(ANGL)=375.585    |
 | E(IMPR)=60.991     E(VDW )=17.442     E(CDIH)=41.163     E(NOE )=26.174     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1550.151        E(kin)=836.099       temperature=1042.736   |
 | Etotal =714.052    grad(E)=58.882     E(BOND)=212.131    E(ANGL)=357.802    |
 | E(IMPR)=76.190     E(VDW )=15.074     E(CDIH)=36.211     E(NOE )=16.645     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1590.102        E(kin)=860.575       temperature=1073.262   |
 | Etotal =729.527    grad(E)=62.576     E(BOND)=231.132    E(ANGL)=373.176    |
 | E(IMPR)=66.506     E(VDW )=15.179     E(CDIH)=31.464     E(NOE )=12.071     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1597.639        E(kin)=782.634       temperature=976.058    |
 | Etotal =815.005    grad(E)=67.924     E(BOND)=301.248    E(ANGL)=364.428    |
 | E(IMPR)=77.047     E(VDW )=17.939     E(CDIH)=37.582     E(NOE )=16.761     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1637.160        E(kin)=771.083       temperature=961.652    |
 | Etotal =866.077    grad(E)=67.216     E(BOND)=276.052    E(ANGL)=413.580    |
 | E(IMPR)=88.471     E(VDW )=20.576     E(CDIH)=44.212     E(NOE )=23.185     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1593.164        E(kin)=833.476       temperature=1039.465   |
 | Etotal =759.689    grad(E)=64.813     E(BOND)=254.899    E(ANGL)=366.478    |
 | E(IMPR)=66.527     E(VDW )=19.153     E(CDIH)=36.076     E(NOE )=16.556     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1638.713        E(kin)=796.931       temperature=993.888    |
 | Etotal =841.782    grad(E)=67.067     E(BOND)=273.517    E(ANGL)=405.377    |
 | E(IMPR)=95.957     E(VDW )=18.677     E(CDIH)=34.208     E(NOE )=14.047     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1606.120        E(kin)=851.511       temperature=1061.957   |
 | Etotal =754.610    grad(E)=62.456     E(BOND)=245.134    E(ANGL)=364.785    |
 | E(IMPR)=82.896     E(VDW )=18.305     E(CDIH)=32.381     E(NOE )=11.108     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1580.647        E(kin)=782.921       temperature=976.416    |
 | Etotal =797.726    grad(E)=67.958     E(BOND)=298.718    E(ANGL)=352.928    |
 | E(IMPR)=80.073     E(VDW )=18.370     E(CDIH)=27.521     E(NOE )=20.116     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1585.898        E(kin)=786.814       temperature=981.270    |
 | Etotal =799.084    grad(E)=66.193     E(BOND)=255.026    E(ANGL)=400.968    |
 | E(IMPR)=80.691     E(VDW )=17.939     E(CDIH)=26.549     E(NOE )=17.912     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1568.743        E(kin)=817.846       temperature=1019.973   |
 | Etotal =750.897    grad(E)=64.847     E(BOND)=274.916    E(ANGL)=359.045    |
 | E(IMPR)=58.274     E(VDW )=16.982     E(CDIH)=28.526     E(NOE )=13.155     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1569.521        E(kin)=808.562       temperature=1008.394   |
 | Etotal =760.959    grad(E)=65.788     E(BOND)=261.155    E(ANGL)=369.611    |
 | E(IMPR)=72.779     E(VDW )=15.897     E(CDIH)=25.219     E(NOE )=16.298     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1554.644        E(kin)=824.394       temperature=1028.138   |
 | Etotal =730.250    grad(E)=62.354     E(BOND)=265.507    E(ANGL)=330.423    |
 | E(IMPR)=83.335     E(VDW )=15.080     E(CDIH)=22.894     E(NOE )=13.012     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1553.640        E(kin)=823.660       temperature=1027.224   |
 | Etotal =729.980    grad(E)=64.959     E(BOND)=243.638    E(ANGL)=367.381    |
 | E(IMPR)=65.020     E(VDW )=14.913     E(CDIH)=23.821     E(NOE )=15.208     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1562.658        E(kin)=831.078       temperature=1036.475   |
 | Etotal =731.579    grad(E)=62.335     E(BOND)=221.449    E(ANGL)=378.148    |
 | E(IMPR)=70.439     E(VDW )=14.232     E(CDIH)=31.603     E(NOE )=15.709     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1576.390        E(kin)=788.317       temperature=983.145    |
 | Etotal =788.074    grad(E)=63.326     E(BOND)=256.017    E(ANGL)=367.826    |
 | E(IMPR)=97.274     E(VDW )=14.917     E(CDIH)=31.302     E(NOE )=20.737     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1572.154        E(kin)=768.450       temperature=958.369    |
 | Etotal =803.704    grad(E)=65.250     E(BOND)=272.783    E(ANGL)=376.133    |
 | E(IMPR)=80.281     E(VDW )=17.608     E(CDIH)=35.339     E(NOE )=21.560     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1578.234        E(kin)=761.587       temperature=949.809    |
 | Etotal =816.647    grad(E)=65.293     E(BOND)=258.682    E(ANGL)=410.312    |
 | E(IMPR)=80.573     E(VDW )=20.017     E(CDIH)=33.469     E(NOE )=13.594     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1585.393        E(kin)=806.391       temperature=1005.686   |
 | Etotal =779.003    grad(E)=66.674     E(BOND)=248.172    E(ANGL)=379.964    |
 | E(IMPR)=79.289     E(VDW )=18.488     E(CDIH)=37.118     E(NOE )=15.972     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1597.447        E(kin)=779.699       temperature=972.397    |
 | Etotal =817.748    grad(E)=66.812     E(BOND)=275.811    E(ANGL)=388.335    |
 | E(IMPR)=83.392     E(VDW )=18.747     E(CDIH)=38.476     E(NOE )=12.988     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1598.146        E(kin)=799.981       temperature=997.693    |
 | Etotal =798.165    grad(E)=62.954     E(BOND)=276.289    E(ANGL)=378.269    |
 | E(IMPR)=71.667     E(VDW )=15.912     E(CDIH)=39.553     E(NOE )=16.475     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1596.951        E(kin)=796.886       temperature=993.832    |
 | Etotal =800.066    grad(E)=65.891     E(BOND)=259.997    E(ANGL)=382.335    |
 | E(IMPR)=94.175     E(VDW )=17.029     E(CDIH)=36.655     E(NOE )=9.874      |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1601.222        E(kin)=829.678       temperature=1034.728   |
 | Etotal =771.545    grad(E)=63.936     E(BOND)=295.265    E(ANGL)=322.543    |
 | E(IMPR)=82.922     E(VDW )=16.053     E(CDIH)=37.987     E(NOE )=16.776     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1603.092        E(kin)=825.971       temperature=1030.105   |
 | Etotal =777.122    grad(E)=63.782     E(BOND)=241.851    E(ANGL)=364.458    |
 | E(IMPR)=94.555     E(VDW )=14.583     E(CDIH)=45.159     E(NOE )=16.516     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1571.077        E(kin)=803.258       temperature=1001.778   |
 | Etotal =767.820    grad(E)=63.591     E(BOND)=249.713    E(ANGL)=360.423    |
 | E(IMPR)=99.584     E(VDW )=13.450     E(CDIH)=31.406     E(NOE )=13.245     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1593.988        E(kin)=780.388       temperature=973.257    |
 | Etotal =813.600    grad(E)=65.479     E(BOND)=259.691    E(ANGL)=401.807    |
 | E(IMPR)=75.609     E(VDW )=14.100     E(CDIH)=35.389     E(NOE )=27.004     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1592.019        E(kin)=825.688       temperature=1029.752   |
 | Etotal =766.331    grad(E)=62.012     E(BOND)=259.677    E(ANGL)=356.682    |
 | E(IMPR)=75.516     E(VDW )=14.725     E(CDIH)=40.723     E(NOE )=19.008     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1585.498        E(kin)=806.387       temperature=1005.681   |
 | Etotal =779.111    grad(E)=61.245     E(BOND)=263.677    E(ANGL)=366.580    |
 | E(IMPR)=74.160     E(VDW )=15.341     E(CDIH)=38.209     E(NOE )=21.144     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1600.869        E(kin)=852.713       temperature=1063.457   |
 | Etotal =748.156    grad(E)=61.961     E(BOND)=257.766    E(ANGL)=310.701    |
 | E(IMPR)=98.332     E(VDW )=15.765     E(CDIH)=39.447     E(NOE )=26.144     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1561.412        E(kin)=772.771       temperature=963.757    |
 | Etotal =788.641    grad(E)=65.319     E(BOND)=273.888    E(ANGL)=373.963    |
 | E(IMPR)=76.256     E(VDW )=15.134     E(CDIH)=30.506     E(NOE )=18.894     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1577.771        E(kin)=811.367       temperature=1011.892   |
 | Etotal =766.404    grad(E)=63.520     E(BOND)=258.036    E(ANGL)=377.813    |
 | E(IMPR)=71.014     E(VDW )=13.823     E(CDIH)=26.622     E(NOE )=19.097     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1584.985        E(kin)=846.997       temperature=1056.328   |
 | Etotal =737.988    grad(E)=63.482     E(BOND)=271.551    E(ANGL)=335.827    |
 | E(IMPR)=77.379     E(VDW )=13.146     E(CDIH)=23.292     E(NOE )=16.793     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1580.081        E(kin)=750.677       temperature=936.202    |
 | Etotal =829.404    grad(E)=68.775     E(BOND)=304.641    E(ANGL)=375.685    |
 | E(IMPR)=80.708     E(VDW )=13.432     E(CDIH)=20.776     E(NOE )=34.161     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1568.867        E(kin)=829.842       temperature=1034.933   |
 | Etotal =739.025    grad(E)=64.255     E(BOND)=254.876    E(ANGL)=355.889    |
 | E(IMPR)=64.391     E(VDW )=14.591     E(CDIH)=27.333     E(NOE )=21.944     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1580.731        E(kin)=759.505       temperature=947.212    |
 | Etotal =821.226    grad(E)=67.939     E(BOND)=298.913    E(ANGL)=389.765    |
 | E(IMPR)=69.353     E(VDW )=14.396     E(CDIH)=26.580     E(NOE )=22.219     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1616.259        E(kin)=788.944       temperature=983.927    |
 | Etotal =827.315    grad(E)=68.257     E(BOND)=303.980    E(ANGL)=380.349    |
 | E(IMPR)=88.507     E(VDW )=14.821     E(CDIH)=19.903     E(NOE )=19.756     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1603.856        E(kin)=803.095       temperature=1001.576   |
 | Etotal =800.761    grad(E)=64.851     E(BOND)=289.184    E(ANGL)=375.018    |
 | E(IMPR)=62.158     E(VDW )=15.713     E(CDIH)=21.831     E(NOE )=36.857     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1615.544        E(kin)=826.050       temperature=1030.204   |
 | Etotal =789.494    grad(E)=66.371     E(BOND)=267.383    E(ANGL)=373.480    |
 | E(IMPR)=79.083     E(VDW )=17.576     E(CDIH)=24.993     E(NOE )=26.980     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1587.594        E(kin)=849.802       temperature=1059.826   |
 | Etotal =737.793    grad(E)=63.630     E(BOND)=234.161    E(ANGL)=369.943    |
 | E(IMPR)=72.266     E(VDW )=19.476     E(CDIH)=30.191     E(NOE )=11.757     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1594.492        E(kin)=790.819       temperature=986.265    |
 | Etotal =803.674    grad(E)=66.559     E(BOND)=281.205    E(ANGL)=376.429    |
 | E(IMPR)=76.537     E(VDW )=21.119     E(CDIH)=29.877     E(NOE )=18.507     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1594.792        E(kin)=758.308       temperature=945.720    |
 | Etotal =836.484    grad(E)=66.484     E(BOND)=256.686    E(ANGL)=431.821    |
 | E(IMPR)=77.214     E(VDW )=20.533     E(CDIH)=32.591     E(NOE )=17.639     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1595.437        E(kin)=790.357       temperature=985.690    |
 | Etotal =805.080    grad(E)=66.862     E(BOND)=230.574    E(ANGL)=413.028    |
 | E(IMPR)=90.433     E(VDW )=20.600     E(CDIH)=27.740     E(NOE )=22.704     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1564.554        E(kin)=818.652       temperature=1020.978   |
 | Etotal =745.902    grad(E)=64.938     E(BOND)=275.102    E(ANGL)=352.966    |
 | E(IMPR)=60.995     E(VDW )=19.023     E(CDIH)=28.911     E(NOE )=8.906      |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1580.130        E(kin)=784.295       temperature=978.129    |
 | Etotal =795.835    grad(E)=64.865     E(BOND)=254.368    E(ANGL)=412.002    |
 | E(IMPR)=72.146     E(VDW )=17.097     E(CDIH)=31.135     E(NOE )=9.087      |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1572.604        E(kin)=814.537       temperature=1015.845   |
 | Etotal =758.067    grad(E)=64.736     E(BOND)=261.843    E(ANGL)=369.470    |
 | E(IMPR)=67.462     E(VDW )=16.213     E(CDIH)=33.071     E(NOE )=10.008     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1556.498        E(kin)=732.830       temperature=913.944    |
 | Etotal =823.668    grad(E)=67.825     E(BOND)=315.052    E(ANGL)=361.574    |
 | E(IMPR)=80.007     E(VDW )=15.900     E(CDIH)=26.814     E(NOE )=24.321     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1576.308        E(kin)=832.974       temperature=1038.839   |
 | Etotal =743.334    grad(E)=65.815     E(BOND)=281.514    E(ANGL)=343.688    |
 | E(IMPR)=53.969     E(VDW )=15.711     E(CDIH)=30.482     E(NOE )=17.970     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1584.032        E(kin)=814.936       temperature=1016.343   |
 | Etotal =769.096    grad(E)=64.497     E(BOND)=271.172    E(ANGL)=350.489    |
 | E(IMPR)=70.335     E(VDW )=16.225     E(CDIH)=35.954     E(NOE )=24.921     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1595.190        E(kin)=773.423       temperature=964.570    |
 | Etotal =821.768    grad(E)=65.695     E(BOND)=277.675    E(ANGL)=394.452    |
 | E(IMPR)=71.379     E(VDW )=16.288     E(CDIH)=38.705     E(NOE )=23.270     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1598.807        E(kin)=823.769       temperature=1027.360   |
 | Etotal =775.038    grad(E)=65.189     E(BOND)=256.856    E(ANGL)=363.308    |
 | E(IMPR)=70.442     E(VDW )=16.093     E(CDIH)=33.746     E(NOE )=34.594     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1603.150        E(kin)=803.638       temperature=1002.253   |
 | Etotal =799.512    grad(E)=64.595     E(BOND)=267.677    E(ANGL)=394.818    |
 | E(IMPR)=66.703     E(VDW )=14.242     E(CDIH)=32.367     E(NOE )=23.706     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1565.162        E(kin)=801.430       temperature=999.500    |
 | Etotal =763.732    grad(E)=64.680     E(BOND)=256.940    E(ANGL)=371.087    |
 | E(IMPR)=61.999     E(VDW )=13.912     E(CDIH)=33.748     E(NOE )=26.045     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1575.454        E(kin)=773.550       temperature=964.729    |
 | Etotal =801.904    grad(E)=67.762     E(BOND)=265.758    E(ANGL)=395.932    |
 | E(IMPR)=65.630     E(VDW )=12.766     E(CDIH)=34.866     E(NOE )=26.952     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1604.952        E(kin)=806.806       temperature=1006.204   |
 | Etotal =798.146    grad(E)=66.827     E(BOND)=285.596    E(ANGL)=365.917    |
 | E(IMPR)=75.943     E(VDW )=14.176     E(CDIH)=35.489     E(NOE )=21.025     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1578.201        E(kin)=806.740       temperature=1006.122   |
 | Etotal =771.461    grad(E)=65.413     E(BOND)=281.799    E(ANGL)=358.576    |
 | E(IMPR)=70.290     E(VDW )=13.495     E(CDIH)=31.162     E(NOE )=16.139     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1579.189        E(kin)=814.299       temperature=1015.549   |
 | Etotal =764.889    grad(E)=64.359     E(BOND)=250.166    E(ANGL)=372.289    |
 | E(IMPR)=83.079     E(VDW )=13.323     E(CDIH)=32.493     E(NOE )=13.540     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1568.144        E(kin)=775.837       temperature=967.581    |
 | Etotal =792.306    grad(E)=64.744     E(BOND)=265.766    E(ANGL)=389.755    |
 | E(IMPR)=66.653     E(VDW )=13.011     E(CDIH)=35.011     E(NOE )=22.110     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1589.542        E(kin)=829.810       temperature=1034.893   |
 | Etotal =759.732    grad(E)=65.077     E(BOND)=232.860    E(ANGL)=386.202    |
 | E(IMPR)=61.760     E(VDW )=15.688     E(CDIH)=31.544     E(NOE )=31.679     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1582.351        E(kin)=813.650       temperature=1014.740   |
 | Etotal =768.701    grad(E)=66.734     E(BOND)=282.249    E(ANGL)=360.256    |
 | E(IMPR)=55.688     E(VDW )=15.484     E(CDIH)=27.275     E(NOE )=27.749     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1586.068        E(kin)=816.057       temperature=1017.741   |
 | Etotal =770.011    grad(E)=66.710     E(BOND)=259.148    E(ANGL)=381.860    |
 | E(IMPR)=65.589     E(VDW )=17.409     E(CDIH)=24.908     E(NOE )=21.097     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1575.300        E(kin)=816.246       temperature=1017.977   |
 | Etotal =759.054    grad(E)=64.741     E(BOND)=254.190    E(ANGL)=369.679    |
 | E(IMPR)=69.623     E(VDW )=17.472     E(CDIH)=32.032     E(NOE )=16.059     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1602.118        E(kin)=802.154       temperature=1000.402   |
 | Etotal =799.964    grad(E)=66.545     E(BOND)=294.732    E(ANGL)=331.231    |
 | E(IMPR)=90.846     E(VDW )=16.489     E(CDIH)=30.002     E(NOE )=36.664     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2857.153        E(kin)=797.624       temperature=994.752    |
 | Etotal =2059.529   grad(E)=151.042    E(BOND)=291.334    E(ANGL)=934.081    |
 | E(IMPR)=768.576    E(VDW )=16.447     E(CDIH)=29.057     E(NOE )=20.035     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1813.286        E(kin)=814.576       temperature=1015.894   |
 | Etotal =998.710    grad(E)=105.522    E(BOND)=319.048    E(ANGL)=421.304    |
 | E(IMPR)=182.427    E(VDW )=17.614     E(CDIH)=31.670     E(NOE )=26.647     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1705.607        E(kin)=852.915       temperature=1063.708   |
 | Etotal =852.692    grad(E)=93.256     E(BOND)=269.489    E(ANGL)=396.713    |
 | E(IMPR)=114.016    E(VDW )=17.021     E(CDIH)=25.157     E(NOE )=30.296     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1701.270        E(kin)=804.206       temperature=1002.961   |
 | Etotal =897.064    grad(E)=95.086     E(BOND)=280.241    E(ANGL)=401.651    |
 | E(IMPR)=134.483    E(VDW )=17.431     E(CDIH)=27.235     E(NOE )=36.023     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1707.978        E(kin)=828.946       temperature=1033.815   |
 | Etotal =879.033    grad(E)=100.569    E(BOND)=267.899    E(ANGL)=396.350    |
 | E(IMPR)=156.951    E(VDW )=17.287     E(CDIH)=23.829     E(NOE )=16.717     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1675.968        E(kin)=826.458       temperature=1030.713   |
 | Etotal =849.510    grad(E)=95.448     E(BOND)=281.036    E(ANGL)=390.146    |
 | E(IMPR)=116.146    E(VDW )=16.319     E(CDIH)=33.534     E(NOE )=12.328     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1717.641        E(kin)=793.710       temperature=989.871    |
 | Etotal =923.931    grad(E)=100.609    E(BOND)=292.698    E(ANGL)=429.153    |
 | E(IMPR)=128.006    E(VDW )=17.326     E(CDIH)=35.462     E(NOE )=21.285     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1712.780        E(kin)=786.605       temperature=981.010    |
 | Etotal =926.175    grad(E)=96.448     E(BOND)=291.960    E(ANGL)=416.311    |
 | E(IMPR)=145.267    E(VDW )=16.265     E(CDIH)=29.843     E(NOE )=26.529     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1697.951        E(kin)=765.630       temperature=954.852    |
 | Etotal =932.320    grad(E)=97.993     E(BOND)=291.234    E(ANGL)=432.618    |
 | E(IMPR)=137.523    E(VDW )=16.807     E(CDIH)=36.633     E(NOE )=17.506     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1728.274        E(kin)=810.581       temperature=1010.912   |
 | Etotal =917.693    grad(E)=102.719    E(BOND)=293.841    E(ANGL)=431.819    |
 | E(IMPR)=117.301    E(VDW )=16.318     E(CDIH)=39.546     E(NOE )=18.867     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1705.933        E(kin)=836.185       temperature=1042.844   |
 | Etotal =869.748    grad(E)=95.213     E(BOND)=273.209    E(ANGL)=381.414    |
 | E(IMPR)=139.907    E(VDW )=15.178     E(CDIH)=43.794     E(NOE )=16.246     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1727.558        E(kin)=775.757       temperature=967.481    |
 | Etotal =951.801    grad(E)=101.988    E(BOND)=290.490    E(ANGL)=444.699    |
 | E(IMPR)=141.514    E(VDW )=14.567     E(CDIH)=51.164     E(NOE )=9.367      |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1748.033        E(kin)=796.716       temperature=993.620    |
 | Etotal =951.317    grad(E)=103.560    E(BOND)=297.974    E(ANGL)=435.586    |
 | E(IMPR)=144.678    E(VDW )=15.351     E(CDIH)=44.305     E(NOE )=13.425     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1713.992        E(kin)=789.787       temperature=984.979    |
 | Etotal =924.205    grad(E)=98.547     E(BOND)=301.277    E(ANGL)=414.275    |
 | E(IMPR)=125.571    E(VDW )=17.235     E(CDIH)=49.036     E(NOE )=16.811     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1700.247        E(kin)=830.356       temperature=1035.574   |
 | Etotal =869.891    grad(E)=95.115     E(BOND)=274.275    E(ANGL)=398.398    |
 | E(IMPR)=126.219    E(VDW )=16.367     E(CDIH)=39.925     E(NOE )=14.708     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1692.102        E(kin)=787.229       temperature=981.789    |
 | Etotal =904.872    grad(E)=94.829     E(BOND)=279.617    E(ANGL)=410.904    |
 | E(IMPR)=136.987    E(VDW )=17.389     E(CDIH)=31.416     E(NOE )=28.560     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1719.558        E(kin)=790.234       temperature=985.536    |
 | Etotal =929.324    grad(E)=98.598     E(BOND)=305.894    E(ANGL)=429.212    |
 | E(IMPR)=118.497    E(VDW )=18.678     E(CDIH)=32.105     E(NOE )=24.937     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1703.658        E(kin)=803.832       temperature=1002.495   |
 | Etotal =899.826    grad(E)=100.570    E(BOND)=306.663    E(ANGL)=412.838    |
 | E(IMPR)=119.098    E(VDW )=18.425     E(CDIH)=29.675     E(NOE )=13.126     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1707.409        E(kin)=836.705       temperature=1043.492   |
 | Etotal =870.704    grad(E)=98.586     E(BOND)=285.747    E(ANGL)=396.361    |
 | E(IMPR)=131.309    E(VDW )=18.086     E(CDIH)=23.458     E(NOE )=15.743     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1680.323        E(kin)=809.591       temperature=1009.677   |
 | Etotal =870.732    grad(E)=98.468     E(BOND)=267.336    E(ANGL)=413.796    |
 | E(IMPR)=124.298    E(VDW )=16.231     E(CDIH)=28.310     E(NOE )=20.761     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1703.734        E(kin)=819.547       temperature=1022.094   |
 | Etotal =884.187    grad(E)=98.275     E(BOND)=284.424    E(ANGL)=409.070    |
 | E(IMPR)=126.688    E(VDW )=14.411     E(CDIH)=27.249     E(NOE )=22.345     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1708.676        E(kin)=815.326       temperature=1016.829   |
 | Etotal =893.350    grad(E)=96.046     E(BOND)=287.202    E(ANGL)=425.142    |
 | E(IMPR)=107.258    E(VDW )=13.800     E(CDIH)=23.686     E(NOE )=36.262     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1715.764        E(kin)=820.899       temperature=1023.779   |
 | Etotal =894.865    grad(E)=99.567     E(BOND)=256.285    E(ANGL)=416.015    |
 | E(IMPR)=146.254    E(VDW )=13.334     E(CDIH)=23.917     E(NOE )=39.060     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1714.890        E(kin)=819.836       temperature=1022.454   |
 | Etotal =895.055    grad(E)=100.541    E(BOND)=246.870    E(ANGL)=428.828    |
 | E(IMPR)=139.725    E(VDW )=13.538     E(CDIH)=27.072     E(NOE )=39.021     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1703.284        E(kin)=826.067       temperature=1030.225   |
 | Etotal =877.217    grad(E)=95.796     E(BOND)=280.677    E(ANGL)=418.493    |
 | E(IMPR)=114.013    E(VDW )=16.017     E(CDIH)=24.629     E(NOE )=23.388     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1729.307        E(kin)=795.512       temperature=992.119    |
 | Etotal =933.795    grad(E)=103.237    E(BOND)=336.474    E(ANGL)=406.464    |
 | E(IMPR)=117.766    E(VDW )=16.635     E(CDIH)=23.499     E(NOE )=32.957     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1698.798        E(kin)=812.774       temperature=1013.647   |
 | Etotal =886.024    grad(E)=99.041     E(BOND)=305.075    E(ANGL)=415.741    |
 | E(IMPR)=101.195    E(VDW )=17.764     E(CDIH)=24.201     E(NOE )=22.048     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1706.160        E(kin)=816.955       temperature=1018.862   |
 | Etotal =889.205    grad(E)=93.693     E(BOND)=332.126    E(ANGL)=390.772    |
 | E(IMPR)=96.025     E(VDW )=18.938     E(CDIH)=31.040     E(NOE )=20.305     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1695.586        E(kin)=796.913       temperature=993.866    |
 | Etotal =898.673    grad(E)=95.026     E(BOND)=273.545    E(ANGL)=450.926    |
 | E(IMPR)=118.763    E(VDW )=19.619     E(CDIH)=25.946     E(NOE )=9.873      |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1701.976        E(kin)=790.900       temperature=986.367    |
 | Etotal =911.076    grad(E)=97.534     E(BOND)=315.828    E(ANGL)=428.600    |
 | E(IMPR)=94.183     E(VDW )=19.922     E(CDIH)=34.237     E(NOE )=18.306     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1703.685        E(kin)=835.439       temperature=1041.913   |
 | Etotal =868.246    grad(E)=95.274     E(BOND)=309.764    E(ANGL)=381.670    |
 | E(IMPR)=109.438    E(VDW )=19.537     E(CDIH)=36.829     E(NOE )=11.008     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1708.580        E(kin)=770.774       temperature=961.266    |
 | Etotal =937.806    grad(E)=103.568    E(BOND)=309.748    E(ANGL)=415.129    |
 | E(IMPR)=138.508    E(VDW )=20.080     E(CDIH)=39.635     E(NOE )=14.706     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1745.542        E(kin)=839.253       temperature=1046.670   |
 | Etotal =906.288    grad(E)=98.863     E(BOND)=299.779    E(ANGL)=424.355    |
 | E(IMPR)=101.247    E(VDW )=19.692     E(CDIH)=46.800     E(NOE )=14.416     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1711.108        E(kin)=796.011       temperature=992.741    |
 | Etotal =915.097    grad(E)=94.308     E(BOND)=300.257    E(ANGL)=438.267    |
 | E(IMPR)=97.228     E(VDW )=18.625     E(CDIH)=43.123     E(NOE )=17.597     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1720.633        E(kin)=808.102       temperature=1007.820   |
 | Etotal =912.531    grad(E)=97.784     E(BOND)=320.536    E(ANGL)=399.241    |
 | E(IMPR)=110.105    E(VDW )=19.952     E(CDIH)=47.029     E(NOE )=15.668     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1718.547        E(kin)=812.034       temperature=1012.724   |
 | Etotal =906.513    grad(E)=97.534     E(BOND)=254.078    E(ANGL)=468.868    |
 | E(IMPR)=109.656    E(VDW )=18.791     E(CDIH)=39.650     E(NOE )=15.470     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1703.511        E(kin)=788.123       temperature=982.904    |
 | Etotal =915.388    grad(E)=97.387     E(BOND)=298.343    E(ANGL)=425.388    |
 | E(IMPR)=115.104    E(VDW )=20.491     E(CDIH)=34.636     E(NOE )=21.426     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1696.820        E(kin)=832.490       temperature=1038.236   |
 | Etotal =864.330    grad(E)=95.892     E(BOND)=274.030    E(ANGL)=399.135    |
 | E(IMPR)=119.301    E(VDW )=19.773     E(CDIH)=32.187     E(NOE )=19.904     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1699.340        E(kin)=799.125       temperature=996.624    |
 | Etotal =900.215    grad(E)=101.225    E(BOND)=297.327    E(ANGL)=428.405    |
 | E(IMPR)=109.232    E(VDW )=18.273     E(CDIH)=27.499     E(NOE )=19.479     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1707.814        E(kin)=774.369       temperature=965.750    |
 | Etotal =933.445    grad(E)=105.131    E(BOND)=289.802    E(ANGL)=466.205    |
 | E(IMPR)=119.610    E(VDW )=18.244     E(CDIH)=28.604     E(NOE )=10.981     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1710.159        E(kin)=828.489       temperature=1033.245   |
 | Etotal =881.670    grad(E)=100.743    E(BOND)=267.826    E(ANGL)=432.163    |
 | E(IMPR)=108.406    E(VDW )=18.903     E(CDIH)=39.518     E(NOE )=14.853     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1716.687        E(kin)=818.105       temperature=1020.295   |
 | Etotal =898.582    grad(E)=100.004    E(BOND)=269.019    E(ANGL)=417.859    |
 | E(IMPR)=140.363    E(VDW )=19.648     E(CDIH)=35.754     E(NOE )=15.940     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1709.551        E(kin)=761.272       temperature=949.416    |
 | Etotal =948.279    grad(E)=100.393    E(BOND)=303.130    E(ANGL)=445.577    |
 | E(IMPR)=131.427    E(VDW )=21.474     E(CDIH)=29.850     E(NOE )=16.821     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1714.456        E(kin)=826.839       temperature=1031.188   |
 | Etotal =887.617    grad(E)=102.554    E(BOND)=314.289    E(ANGL)=401.808    |
 | E(IMPR)=104.818    E(VDW )=20.367     E(CDIH)=27.468     E(NOE )=18.866     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1720.777        E(kin)=724.890       temperature=904.042    |
 | Etotal =995.888    grad(E)=109.731    E(BOND)=308.340    E(ANGL)=481.456    |
 | E(IMPR)=132.644    E(VDW )=18.901     E(CDIH)=28.896     E(NOE )=25.650     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1678.355        E(kin)=768.961       temperature=959.005    |
 | Etotal =909.394    grad(E)=97.848     E(BOND)=294.260    E(ANGL)=416.745    |
 | E(IMPR)=129.611    E(VDW )=17.408     E(CDIH)=28.612     E(NOE )=22.759     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1709.339        E(kin)=792.929       temperature=988.898    |
 | Etotal =916.410    grad(E)=103.685    E(BOND)=308.585    E(ANGL)=414.595    |
 | E(IMPR)=132.189    E(VDW )=16.280     E(CDIH)=27.112     E(NOE )=17.649     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1706.959        E(kin)=784.326       temperature=978.168    |
 | Etotal =922.633    grad(E)=101.410    E(BOND)=303.214    E(ANGL)=442.633    |
 | E(IMPR)=110.231    E(VDW )=15.359     E(CDIH)=30.740     E(NOE )=20.455     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1701.856        E(kin)=793.206       temperature=989.243    |
 | Etotal =908.650    grad(E)=103.720    E(BOND)=303.810    E(ANGL)=429.235    |
 | E(IMPR)=115.161    E(VDW )=14.679     E(CDIH)=29.903     E(NOE )=15.860     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1697.164        E(kin)=814.076       temperature=1015.271   |
 | Etotal =883.088    grad(E)=99.917     E(BOND)=302.312    E(ANGL)=405.767    |
 | E(IMPR)=114.889    E(VDW )=14.482     E(CDIH)=29.954     E(NOE )=15.684     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1680.020        E(kin)=811.494       temperature=1012.050   |
 | Etotal =868.527    grad(E)=99.223     E(BOND)=305.962    E(ANGL)=398.223    |
 | E(IMPR)=102.113    E(VDW )=14.759     E(CDIH)=32.020     E(NOE )=15.449     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1686.362        E(kin)=816.516       temperature=1018.314   |
 | Etotal =869.846    grad(E)=97.156     E(BOND)=289.455    E(ANGL)=419.216    |
 | E(IMPR)=107.776    E(VDW )=13.875     E(CDIH)=24.736     E(NOE )=14.788     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1695.998        E(kin)=815.028       temperature=1016.457   |
 | Etotal =880.970    grad(E)=99.893     E(BOND)=280.001    E(ANGL)=449.106    |
 | E(IMPR)=81.372     E(VDW )=14.325     E(CDIH)=22.934     E(NOE )=33.232     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1709.403        E(kin)=785.419       temperature=979.532    |
 | Etotal =923.984    grad(E)=100.315    E(BOND)=336.835    E(ANGL)=406.181    |
 | E(IMPR)=111.338    E(VDW )=14.737     E(CDIH)=29.062     E(NOE )=25.831     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1711.330        E(kin)=783.709       temperature=977.398    |
 | Etotal =927.622    grad(E)=104.711    E(BOND)=313.750    E(ANGL)=439.316    |
 | E(IMPR)=116.033    E(VDW )=14.027     E(CDIH)=29.407     E(NOE )=15.089     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1683.992        E(kin)=779.234       temperature=971.818    |
 | Etotal =904.758    grad(E)=98.947     E(BOND)=280.527    E(ANGL)=441.737    |
 | E(IMPR)=121.827    E(VDW )=15.865     E(CDIH)=26.142     E(NOE )=18.660     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1718.628        E(kin)=773.038       temperature=964.091    |
 | Etotal =945.590    grad(E)=103.411    E(BOND)=302.907    E(ANGL)=449.817    |
 | E(IMPR)=130.898    E(VDW )=17.797     E(CDIH)=26.389     E(NOE )=17.782     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1709.996        E(kin)=805.092       temperature=1004.066   |
 | Etotal =904.905    grad(E)=96.090     E(BOND)=338.622    E(ANGL)=380.857    |
 | E(IMPR)=120.601    E(VDW )=19.301     E(CDIH)=30.804     E(NOE )=14.720     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1693.340        E(kin)=798.818       temperature=996.242    |
 | Etotal =894.522    grad(E)=95.722     E(BOND)=293.341    E(ANGL)=430.196    |
 | E(IMPR)=109.350    E(VDW )=18.544     E(CDIH)=28.423     E(NOE )=14.667     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1693.589        E(kin)=803.126       temperature=1001.614   |
 | Etotal =890.463    grad(E)=95.294     E(BOND)=299.764    E(ANGL)=410.557    |
 | E(IMPR)=115.852    E(VDW )=20.415     E(CDIH)=27.729     E(NOE )=16.146     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1689.933        E(kin)=784.245       temperature=978.068    |
 | Etotal =905.687    grad(E)=95.629     E(BOND)=322.916    E(ANGL)=409.924    |
 | E(IMPR)=114.871    E(VDW )=19.209     E(CDIH)=27.868     E(NOE )=10.900     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1708.485        E(kin)=781.366       temperature=974.477    |
 | Etotal =927.118    grad(E)=99.257     E(BOND)=293.114    E(ANGL)=458.486    |
 | E(IMPR)=96.771     E(VDW )=18.603     E(CDIH)=32.925     E(NOE )=27.219     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1716.723        E(kin)=786.341       temperature=980.682    |
 | Etotal =930.381    grad(E)=100.875    E(BOND)=279.251    E(ANGL)=477.179    |
 | E(IMPR)=105.127    E(VDW )=16.898     E(CDIH)=27.973     E(NOE )=23.953     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1700.305        E(kin)=739.504       temperature=922.269    |
 | Etotal =960.801    grad(E)=105.170    E(BOND)=298.402    E(ANGL)=487.984    |
 | E(IMPR)=108.612    E(VDW )=16.483     E(CDIH)=33.842     E(NOE )=15.478     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1703.273        E(kin)=858.891       temperature=1071.161   |
 | Etotal =844.382    grad(E)=97.197     E(BOND)=275.499    E(ANGL)=414.019    |
 | E(IMPR)=93.828     E(VDW )=16.457     E(CDIH)=33.938     E(NOE )=10.640     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1702.845        E(kin)=796.658       temperature=993.548    |
 | Etotal =906.187    grad(E)=99.502     E(BOND)=314.513    E(ANGL)=412.633    |
 | E(IMPR)=111.334    E(VDW )=16.449     E(CDIH)=30.588     E(NOE )=20.670     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1693.158        E(kin)=801.168       temperature=999.172    |
 | Etotal =891.990    grad(E)=98.525     E(BOND)=321.470    E(ANGL)=381.016    |
 | E(IMPR)=134.082    E(VDW )=17.801     E(CDIH)=26.348     E(NOE )=11.273     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1706.952        E(kin)=747.888       temperature=932.725    |
 | Etotal =959.064    grad(E)=102.568    E(BOND)=284.875    E(ANGL)=457.888    |
 | E(IMPR)=144.974    E(VDW )=17.179     E(CDIH)=37.967     E(NOE )=16.181     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1725.341        E(kin)=774.392       temperature=965.779    |
 | Etotal =950.948    grad(E)=103.028    E(BOND)=325.472    E(ANGL)=423.228    |
 | E(IMPR)=124.512    E(VDW )=17.346     E(CDIH)=32.903     E(NOE )=27.487     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1733.677        E(kin)=752.275       temperature=938.196    |
 | Etotal =981.402    grad(E)=106.672    E(BOND)=342.030    E(ANGL)=471.099    |
 | E(IMPR)=99.463     E(VDW )=17.380     E(CDIH)=26.616     E(NOE )=24.815     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1723.757        E(kin)=746.936       temperature=931.537    |
 | Etotal =976.821    grad(E)=105.410    E(BOND)=370.807    E(ANGL)=417.706    |
 | E(IMPR)=125.123    E(VDW )=16.396     E(CDIH)=27.302     E(NOE )=19.487     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1702.817        E(kin)=754.399       temperature=940.845    |
 | Etotal =948.418    grad(E)=102.556    E(BOND)=316.824    E(ANGL)=469.852    |
 | E(IMPR)=100.496    E(VDW )=16.565     E(CDIH)=27.868     E(NOE )=16.813     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1718.507        E(kin)=788.501       temperature=983.374    |
 | Etotal =930.007    grad(E)=102.486    E(BOND)=357.391    E(ANGL)=378.597    |
 | E(IMPR)=119.774    E(VDW )=16.697     E(CDIH)=34.646     E(NOE )=22.901     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1712.051        E(kin)=759.006       temperature=946.590    |
 | Etotal =953.045    grad(E)=101.261    E(BOND)=314.917    E(ANGL)=458.642    |
 | E(IMPR)=114.584    E(VDW )=16.860     E(CDIH)=28.471     E(NOE )=19.571     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1684.729        E(kin)=797.655       temperature=994.791    |
 | Etotal =887.074    grad(E)=95.578     E(BOND)=273.623    E(ANGL)=469.117    |
 | E(IMPR)=91.396     E(VDW )=16.654     E(CDIH)=25.725     E(NOE )=10.559     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1700.612        E(kin)=822.326       temperature=1025.559   |
 | Etotal =878.286    grad(E)=98.880     E(BOND)=315.381    E(ANGL)=389.511    |
 | E(IMPR)=119.305    E(VDW )=17.231     E(CDIH)=24.943     E(NOE )=11.915     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1697.507        E(kin)=774.299       temperature=965.663    |
 | Etotal =923.208    grad(E)=102.882    E(BOND)=338.511    E(ANGL)=409.595    |
 | E(IMPR)=110.934    E(VDW )=18.314     E(CDIH)=26.330     E(NOE )=19.523     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1729.495        E(kin)=808.230       temperature=1007.979   |
 | Etotal =921.265    grad(E)=99.756     E(BOND)=318.973    E(ANGL)=423.325    |
 | E(IMPR)=102.186    E(VDW )=17.519     E(CDIH)=39.107     E(NOE )=20.156     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1723.017        E(kin)=801.855       temperature=1000.029   |
 | Etotal =921.162    grad(E)=102.278    E(BOND)=315.073    E(ANGL)=408.056    |
 | E(IMPR)=120.936    E(VDW )=16.526     E(CDIH)=33.063     E(NOE )=27.508     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1704.542        E(kin)=801.984       temperature=1000.190   |
 | Etotal =902.558    grad(E)=101.026    E(BOND)=300.119    E(ANGL)=431.363    |
 | E(IMPR)=105.473    E(VDW )=16.306     E(CDIH)=30.527     E(NOE )=18.770     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1720.845        E(kin)=841.636       temperature=1049.642   |
 | Etotal =879.209    grad(E)=97.877     E(BOND)=310.973    E(ANGL)=412.625    |
 | E(IMPR)=99.124     E(VDW )=16.434     E(CDIH)=28.267     E(NOE )=11.787     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1706.470        E(kin)=779.888       temperature=972.633    |
 | Etotal =926.582    grad(E)=103.897    E(BOND)=357.398    E(ANGL)=387.549    |
 | E(IMPR)=119.907    E(VDW )=15.818     E(CDIH)=26.365     E(NOE )=19.546     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1724.541        E(kin)=813.565       temperature=1014.633   |
 | Etotal =910.976    grad(E)=102.986    E(BOND)=284.896    E(ANGL)=429.299    |
 | E(IMPR)=130.971    E(VDW )=16.020     E(CDIH)=29.275     E(NOE )=20.516     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1704.971        E(kin)=806.659       temperature=1006.021   |
 | Etotal =898.312    grad(E)=97.902     E(BOND)=305.897    E(ANGL)=434.917    |
 | E(IMPR)=97.231     E(VDW )=14.754     E(CDIH)=31.321     E(NOE )=14.193     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1695.247        E(kin)=869.765       temperature=1084.723   |
 | Etotal =825.482    grad(E)=96.763     E(BOND)=277.978    E(ANGL)=404.008    |
 | E(IMPR)=86.704     E(VDW )=14.812     E(CDIH)=21.817     E(NOE )=20.164     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1709.017        E(kin)=743.723       temperature=927.531    |
 | Etotal =965.293    grad(E)=103.797    E(BOND)=333.853    E(ANGL)=472.171    |
 | E(IMPR)=96.083     E(VDW )=14.292     E(CDIH)=26.666     E(NOE )=22.229     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1728.251        E(kin)=821.871       temperature=1024.992   |
 | Etotal =906.381    grad(E)=104.596    E(BOND)=276.991    E(ANGL)=441.863    |
 | E(IMPR)=110.368    E(VDW )=14.960     E(CDIH)=34.893     E(NOE )=27.306     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1719.750        E(kin)=777.216       temperature=969.301    |
 | Etotal =942.534    grad(E)=104.930    E(BOND)=288.725    E(ANGL)=445.205    |
 | E(IMPR)=134.834    E(VDW )=14.299     E(CDIH)=32.885     E(NOE )=26.586     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1705.246        E(kin)=822.549       temperature=1025.838   |
 | Etotal =882.697    grad(E)=102.841    E(BOND)=292.599    E(ANGL)=423.037    |
 | E(IMPR)=111.699    E(VDW )=13.621     E(CDIH)=25.875     E(NOE )=15.866     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1697.525        E(kin)=782.600       temperature=976.016    |
 | Etotal =914.925    grad(E)=101.023    E(BOND)=308.855    E(ANGL)=455.223    |
 | E(IMPR)=92.060     E(VDW )=13.934     E(CDIH)=21.377     E(NOE )=23.476     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1715.213        E(kin)=802.278       temperature=1000.557   |
 | Etotal =912.935    grad(E)=105.576    E(BOND)=342.246    E(ANGL)=386.709    |
 | E(IMPR)=120.300    E(VDW )=14.639     E(CDIH)=28.925     E(NOE )=20.116     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1714.842        E(kin)=766.467       temperature=955.895    |
 | Etotal =948.375    grad(E)=104.931    E(BOND)=315.908    E(ANGL)=454.244    |
 | E(IMPR)=116.057    E(VDW )=14.116     E(CDIH)=26.773     E(NOE )=21.277     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1721.379        E(kin)=779.659       temperature=972.347    |
 | Etotal =941.720    grad(E)=104.523    E(BOND)=287.608    E(ANGL)=464.680    |
 | E(IMPR)=128.844    E(VDW )=14.229     E(CDIH)=26.615     E(NOE )=19.744     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1697.451        E(kin)=789.617       temperature=984.767    |
 | Etotal =907.834    grad(E)=102.175    E(BOND)=307.141    E(ANGL)=401.367    |
 | E(IMPR)=148.666    E(VDW )=14.129     E(CDIH)=24.409     E(NOE )=12.122     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1692.282        E(kin)=815.448       temperature=1016.982   |
 | Etotal =876.833    grad(E)=100.202    E(BOND)=296.594    E(ANGL)=445.141    |
 | E(IMPR)=83.881     E(VDW )=14.412     E(CDIH)=23.393     E(NOE )=13.411     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1677.484        E(kin)=870.836       temperature=1086.058   |
 | Etotal =806.648    grad(E)=94.986     E(BOND)=260.725    E(ANGL)=397.660    |
 | E(IMPR)=88.336     E(VDW )=14.886     E(CDIH)=24.556     E(NOE )=20.485     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1704.603        E(kin)=781.291       temperature=974.384    |
 | Etotal =923.311    grad(E)=100.815    E(BOND)=316.420    E(ANGL)=444.198    |
 | E(IMPR)=102.929    E(VDW )=15.206     E(CDIH)=29.247     E(NOE )=15.312     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1714.717        E(kin)=733.229       temperature=914.442    |
 | Etotal =981.488    grad(E)=103.491    E(BOND)=331.475    E(ANGL)=483.048    |
 | E(IMPR)=108.745    E(VDW )=16.803     E(CDIH)=31.162     E(NOE )=10.255     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1706.565        E(kin)=765.216       temperature=954.335    |
 | Etotal =941.349    grad(E)=104.550    E(BOND)=332.918    E(ANGL)=442.710    |
 | E(IMPR)=94.782     E(VDW )=16.226     E(CDIH)=32.161     E(NOE )=22.553     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1703.894        E(kin)=786.883       temperature=981.356    |
 | Etotal =917.011    grad(E)=102.334    E(BOND)=343.846    E(ANGL)=430.766    |
 | E(IMPR)=86.156     E(VDW )=15.920     E(CDIH)=28.310     E(NOE )=12.012     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1682.542        E(kin)=823.001       temperature=1026.401   |
 | Etotal =859.541    grad(E)=95.771     E(BOND)=278.166    E(ANGL)=426.698    |
 | E(IMPR)=91.610     E(VDW )=15.127     E(CDIH)=24.660     E(NOE )=23.281     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1698.001        E(kin)=812.262       temperature=1013.008   |
 | Etotal =885.739    grad(E)=99.464     E(BOND)=325.730    E(ANGL)=402.790    |
 | E(IMPR)=98.037     E(VDW )=14.469     E(CDIH)=21.876     E(NOE )=22.837     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1695.484        E(kin)=783.079       temperature=976.613    |
 | Etotal =912.405    grad(E)=101.295    E(BOND)=288.235    E(ANGL)=462.050    |
 | E(IMPR)=105.707    E(VDW )=13.392     E(CDIH)=28.006     E(NOE )=15.015     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1722.934        E(kin)=786.899       temperature=981.377    |
 | Etotal =936.035    grad(E)=105.548    E(BOND)=298.432    E(ANGL)=450.992    |
 | E(IMPR)=128.865    E(VDW )=13.274     E(CDIH)=26.253     E(NOE )=18.218     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1712.281        E(kin)=814.951       temperature=1016.362   |
 | Etotal =897.330    grad(E)=100.587    E(BOND)=301.464    E(ANGL)=408.847    |
 | E(IMPR)=123.144    E(VDW )=12.083     E(CDIH)=28.138     E(NOE )=23.654     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1690.309        E(kin)=754.135       temperature=940.516    |
 | Etotal =936.174    grad(E)=99.025     E(BOND)=331.847    E(ANGL)=437.834    |
 | E(IMPR)=102.755    E(VDW )=11.694     E(CDIH)=29.604     E(NOE )=22.440     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1692.858        E(kin)=785.663       temperature=979.835    |
 | Etotal =907.195    grad(E)=97.154     E(BOND)=328.952    E(ANGL)=411.776    |
 | E(IMPR)=105.968    E(VDW )=11.351     E(CDIH)=28.135     E(NOE )=21.014     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1693.340        E(kin)=789.755       temperature=984.939    |
 | Etotal =903.584    grad(E)=98.979     E(BOND)=297.025    E(ANGL)=447.270    |
 | E(IMPR)=91.916     E(VDW )=11.769     E(CDIH)=32.575     E(NOE )=23.030     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1721.892        E(kin)=795.263       temperature=991.808    |
 | Etotal =926.629    grad(E)=101.620    E(BOND)=358.612    E(ANGL)=386.895    |
 | E(IMPR)=113.835    E(VDW )=11.934     E(CDIH)=36.992     E(NOE )=18.361     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1687.199        E(kin)=860.334       temperature=1072.961   |
 | Etotal =826.866    grad(E)=94.392     E(BOND)=275.193    E(ANGL)=386.735    |
 | E(IMPR)=107.205    E(VDW )=13.061     E(CDIH)=30.867     E(NOE )=13.804     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1695.800        E(kin)=769.748       temperature=959.987    |
 | Etotal =926.052    grad(E)=105.837    E(BOND)=338.553    E(ANGL)=447.682    |
 | E(IMPR)=84.435     E(VDW )=13.239     E(CDIH)=24.422     E(NOE )=17.722     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1714.094        E(kin)=755.341       temperature=942.019    |
 | Etotal =958.753    grad(E)=106.684    E(BOND)=304.751    E(ANGL)=474.151    |
 | E(IMPR)=125.170    E(VDW )=13.778     E(CDIH)=22.683     E(NOE )=18.221     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1718.329        E(kin)=834.639       temperature=1040.915   |
 | Etotal =883.690    grad(E)=100.629    E(BOND)=281.688    E(ANGL)=413.549    |
 | E(IMPR)=124.936    E(VDW )=14.323     E(CDIH)=34.097     E(NOE )=15.098     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1686.586        E(kin)=856.759       temperature=1068.503   |
 | Etotal =829.826    grad(E)=96.091     E(BOND)=294.576    E(ANGL)=388.802    |
 | E(IMPR)=89.220     E(VDW )=14.073     E(CDIH)=30.073     E(NOE )=13.082     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1713.749        E(kin)=787.544       temperature=982.181    |
 | Etotal =926.205    grad(E)=105.472    E(BOND)=339.184    E(ANGL)=414.435    |
 | E(IMPR)=109.831    E(VDW )=13.205     E(CDIH)=24.492     E(NOE )=25.060     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1699.465        E(kin)=810.436       temperature=1010.731   |
 | Etotal =889.030    grad(E)=101.852    E(BOND)=323.660    E(ANGL)=399.495    |
 | E(IMPR)=109.044    E(VDW )=12.592     E(CDIH)=29.084     E(NOE )=15.154     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1720.047        E(kin)=786.036       temperature=980.300    |
 | Etotal =934.012    grad(E)=106.563    E(BOND)=327.570    E(ANGL)=429.780    |
 | E(IMPR)=108.171    E(VDW )=13.046     E(CDIH)=32.157     E(NOE )=23.287     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1707.220        E(kin)=791.058       temperature=986.564    |
 | Etotal =916.161    grad(E)=104.188    E(BOND)=296.420    E(ANGL)=454.934    |
 | E(IMPR)=103.879    E(VDW )=12.889     E(CDIH)=23.841     E(NOE )=24.198     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1711.100        E(kin)=851.661       temperature=1062.145   |
 | Etotal =859.438    grad(E)=99.259     E(BOND)=275.917    E(ANGL)=398.164    |
 | E(IMPR)=125.036    E(VDW )=13.262     E(CDIH)=25.314     E(NOE )=21.745     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1699.944        E(kin)=813.749       temperature=1014.863   |
 | Etotal =886.194    grad(E)=102.762    E(BOND)=326.390    E(ANGL)=375.905    |
 | E(IMPR)=114.047    E(VDW )=12.611     E(CDIH)=35.895     E(NOE )=21.347     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1705.164        E(kin)=809.761       temperature=1009.889   |
 | Etotal =895.403    grad(E)=98.617     E(BOND)=331.460    E(ANGL)=414.338    |
 | E(IMPR)=87.579     E(VDW )=13.144     E(CDIH)=34.694     E(NOE )=14.187     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1683.168        E(kin)=823.990       temperature=1027.634   |
 | Etotal =859.179    grad(E)=97.580     E(BOND)=329.071    E(ANGL)=379.483    |
 | E(IMPR)=107.756    E(VDW )=11.549     E(CDIH)=22.863     E(NOE )=8.457      |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1715.668        E(kin)=769.586       temperature=959.785    |
 | Etotal =946.082    grad(E)=106.071    E(BOND)=301.316    E(ANGL)=472.515    |
 | E(IMPR)=115.206    E(VDW )=11.316     E(CDIH)=28.316     E(NOE )=17.414     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1709.630        E(kin)=791.195       temperature=986.735    |
 | Etotal =918.435    grad(E)=99.860     E(BOND)=306.993    E(ANGL)=437.517    |
 | E(IMPR)=107.916    E(VDW )=11.972     E(CDIH)=33.660     E(NOE )=20.377     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1706.467        E(kin)=831.913       temperature=1037.516   |
 | Etotal =874.554    grad(E)=98.856     E(BOND)=340.901    E(ANGL)=362.311    |
 | E(IMPR)=112.917    E(VDW )=12.339     E(CDIH)=28.368     E(NOE )=17.720     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1711.637        E(kin)=787.983       temperature=982.729    |
 | Etotal =923.655    grad(E)=99.620     E(BOND)=279.344    E(ANGL)=463.899    |
 | E(IMPR)=118.938    E(VDW )=13.794     E(CDIH)=31.203     E(NOE )=16.477     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1707.943        E(kin)=825.045       temperature=1028.950   |
 | Etotal =882.898    grad(E)=96.334     E(BOND)=325.483    E(ANGL)=399.165    |
 | E(IMPR)=92.548     E(VDW )=15.770     E(CDIH)=32.927     E(NOE )=17.005     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1746.810        E(kin)=806.375       temperature=1005.667   |
 | Etotal =940.434    grad(E)=103.694    E(BOND)=322.821    E(ANGL)=446.713    |
 | E(IMPR)=102.865    E(VDW )=18.177     E(CDIH)=36.592     E(NOE )=13.266     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1750.529        E(kin)=829.433       temperature=1034.423   |
 | Etotal =921.095    grad(E)=105.166    E(BOND)=319.017    E(ANGL)=396.859    |
 | E(IMPR)=130.302    E(VDW )=17.901     E(CDIH)=40.500     E(NOE )=16.517     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1717.860        E(kin)=847.884       temperature=1057.434   |
 | Etotal =869.976    grad(E)=98.392     E(BOND)=308.823    E(ANGL)=380.238    |
 | E(IMPR)=103.958    E(VDW )=16.609     E(CDIH)=41.070     E(NOE )=19.278     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1724.426        E(kin)=829.844       temperature=1034.935   |
 | Etotal =894.582    grad(E)=101.207    E(BOND)=281.715    E(ANGL)=412.120    |
 | E(IMPR)=126.071    E(VDW )=16.658     E(CDIH)=33.788     E(NOE )=24.231     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1745.519        E(kin)=819.568       temperature=1022.120   |
 | Etotal =925.951    grad(E)=102.758    E(BOND)=322.049    E(ANGL)=411.724    |
 | E(IMPR)=122.807    E(VDW )=16.443     E(CDIH)=34.066     E(NOE )=18.862     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1728.996        E(kin)=790.073       temperature=985.335    |
 | Etotal =938.923    grad(E)=102.588    E(BOND)=318.023    E(ANGL)=429.897    |
 | E(IMPR)=123.637    E(VDW )=16.364     E(CDIH)=38.375     E(NOE )=12.627     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1709.946        E(kin)=824.502       temperature=1028.274   |
 | Etotal =885.443    grad(E)=97.852     E(BOND)=296.619    E(ANGL)=421.061    |
 | E(IMPR)=91.877     E(VDW )=16.415     E(CDIH)=38.923     E(NOE )=20.547     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3261.776        E(kin)=769.928       temperature=960.212    |
 | Etotal =2491.848   grad(E)=131.168    E(BOND)=369.487    E(ANGL)=383.372    |
 | E(IMPR)=116.941    E(VDW )=10.536     E(CDIH)=1589.735   E(NOE )=21.775     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1550.450        E(kin)=751.345       temperature=937.036    |
 | Etotal =799.105    grad(E)=74.828     E(BOND)=207.227    E(ANGL)=386.555    |
 | E(IMPR)=70.640     E(VDW )=10.247     E(CDIH)=60.586     E(NOE )=63.850     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986354     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1553.851        E(kin)=751.345       temperature=937.036    |
 | Etotal =802.506    grad(E)=74.827     E(BOND)=207.227    E(ANGL)=386.555    |
 | E(IMPR)=70.640     E(VDW )=13.648     E(CDIH)=60.586     E(NOE )=63.850     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1514.393        E(kin)=742.679       temperature=926.229    |
 | Etotal =771.713    grad(E)=74.795     E(BOND)=217.010    E(ANGL)=344.646    |
 | E(IMPR)=82.440     E(VDW )=26.103     E(CDIH)=12.694     E(NOE )=88.821     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02914     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1523.696        E(kin)=742.679       temperature=926.229    |
 | Etotal =781.017    grad(E)=74.796     E(BOND)=217.010    E(ANGL)=344.646    |
 | E(IMPR)=82.440     E(VDW )=35.407     E(CDIH)=12.694     E(NOE )=88.821     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1427.319        E(kin)=664.527       temperature=828.761    |
 | Etotal =762.792    grad(E)=70.131     E(BOND)=219.492    E(ANGL)=337.927    |
 | E(IMPR)=95.387     E(VDW )=27.020     E(CDIH)=17.660     E(NOE )=65.307     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975013     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1436.813        E(kin)=664.527       temperature=828.761    |
 | Etotal =772.286    grad(E)=70.126     E(BOND)=219.492    E(ANGL)=337.927    |
 | E(IMPR)=95.387     E(VDW )=36.514     E(CDIH)=17.660     E(NOE )=65.307     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1396.676        E(kin)=634.511       temperature=791.327    |
 | Etotal =762.166    grad(E)=78.741     E(BOND)=223.299    E(ANGL)=332.717    |
 | E(IMPR)=88.983     E(VDW )=18.681     E(CDIH)=13.082     E(NOE )=85.404     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989158     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1402.547        E(kin)=634.511       temperature=791.327    |
 | Etotal =768.036    grad(E)=78.743     E(BOND)=223.299    E(ANGL)=332.717    |
 | E(IMPR)=88.983     E(VDW )=24.551     E(CDIH)=13.082     E(NOE )=85.404     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1313.984        E(kin)=620.521       temperature=773.880    |
 | Etotal =693.463    grad(E)=74.135     E(BOND)=197.644    E(ANGL)=283.778    |
 | E(IMPR)=87.420     E(VDW )=18.898     E(CDIH)=15.389     E(NOE )=90.334     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03184     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1319.688        E(kin)=620.521       temperature=773.880    |
 | Etotal =699.167    grad(E)=74.142     E(BOND)=197.644    E(ANGL)=283.778    |
 | E(IMPR)=87.420     E(VDW )=24.602     E(CDIH)=15.389     E(NOE )=90.334     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1246.168        E(kin)=542.288       temperature=676.312    |
 | Etotal =703.880    grad(E)=77.013     E(BOND)=204.602    E(ANGL)=286.188    |
 | E(IMPR)=69.606     E(VDW )=24.936     E(CDIH)=30.794     E(NOE )=87.754     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.966160     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1253.524        E(kin)=542.288       temperature=676.312    |
 | Etotal =711.236    grad(E)=77.025     E(BOND)=204.602    E(ANGL)=286.188    |
 | E(IMPR)=69.606     E(VDW )=32.292     E(CDIH)=30.794     E(NOE )=87.754     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1172.719        E(kin)=555.951       temperature=693.352    |
 | Etotal =616.768    grad(E)=73.732     E(BOND)=177.193    E(ANGL)=258.058    |
 | E(IMPR)=60.449     E(VDW )=25.617     E(CDIH)=42.644     E(NOE )=52.807     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06669     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1179.893        E(kin)=555.951       temperature=693.352    |
 | Etotal =623.941    grad(E)=73.747     E(BOND)=177.193    E(ANGL)=258.058    |
 | E(IMPR)=60.449     E(VDW )=32.791     E(CDIH)=42.644     E(NOE )=52.807     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1072.889        E(kin)=446.926       temperature=557.381    |
 | Etotal =625.963    grad(E)=74.925     E(BOND)=149.957    E(ANGL)=269.479    |
 | E(IMPR)=96.854     E(VDW )=20.413     E(CDIH)=19.625     E(NOE )=69.635     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.928969     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1077.782        E(kin)=446.926       temperature=557.381    |
 | Etotal =630.856    grad(E)=74.940     E(BOND)=149.957    E(ANGL)=269.479    |
 | E(IMPR)=96.854     E(VDW )=25.306     E(CDIH)=19.625     E(NOE )=69.635     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1007.892        E(kin)=435.590       temperature=543.244    |
 | Etotal =572.302    grad(E)=71.458     E(BOND)=175.214    E(ANGL)=220.044    |
 | E(IMPR)=50.450     E(VDW )=25.670     E(CDIH)=35.796     E(NOE )=65.127     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987716     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1013.791        E(kin)=435.590       temperature=543.244    |
 | Etotal =578.201    grad(E)=71.465     E(BOND)=175.214    E(ANGL)=220.044    |
 | E(IMPR)=50.450     E(VDW )=31.570     E(CDIH)=35.796     E(NOE )=65.127     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=935.313         E(kin)=399.732       temperature=498.524    |
 | Etotal =535.581    grad(E)=67.537     E(BOND)=131.155    E(ANGL)=229.590    |
 | E(IMPR)=58.051     E(VDW )=24.764     E(CDIH)=24.062     E(NOE )=67.958     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997048     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=940.863         E(kin)=399.732       temperature=498.524    |
 | Etotal =541.131    grad(E)=67.547     E(BOND)=131.155    E(ANGL)=229.590    |
 | E(IMPR)=58.051     E(VDW )=30.313     E(CDIH)=24.062     E(NOE )=67.958     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=855.536         E(kin)=362.882       temperature=452.566    |
 | Etotal =492.654    grad(E)=65.025     E(BOND)=129.082    E(ANGL)=202.873    |
 | E(IMPR)=50.368     E(VDW )=21.151     E(CDIH)=9.039      E(NOE )=80.141     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00570     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=859.228         E(kin)=362.882       temperature=452.566    |
 | Etotal =496.347    grad(E)=65.028     E(BOND)=129.082    E(ANGL)=202.873    |
 | E(IMPR)=50.368     E(VDW )=24.844     E(CDIH)=9.039      E(NOE )=80.141     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=783.844         E(kin)=316.894       temperature=395.213    |
 | Etotal =466.950    grad(E)=61.092     E(BOND)=129.916    E(ANGL)=183.471    |
 | E(IMPR)=42.673     E(VDW )=22.972     E(CDIH)=20.112     E(NOE )=67.805     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988032     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=787.648         E(kin)=316.894       temperature=395.213    |
 | Etotal =470.754    grad(E)=61.096     E(BOND)=129.916    E(ANGL)=183.471    |
 | E(IMPR)=42.673     E(VDW )=26.776     E(CDIH)=20.112     E(NOE )=67.805     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=668.340         E(kin)=271.335       temperature=338.394    |
 | Etotal =397.004    grad(E)=57.220     E(BOND)=96.626     E(ANGL)=159.613    |
 | E(IMPR)=36.831     E(VDW )=19.272     E(CDIH)=19.361     E(NOE )=65.301     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.966841     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=669.974         E(kin)=271.335       temperature=338.394    |
 | Etotal =398.639    grad(E)=57.248     E(BOND)=96.626     E(ANGL)=159.613    |
 | E(IMPR)=36.831     E(VDW )=20.907     E(CDIH)=19.361     E(NOE )=65.301     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=601.720         E(kin)=223.227       temperature=278.396    |
 | Etotal =378.493    grad(E)=52.660     E(BOND)=96.708     E(ANGL)=137.079    |
 | E(IMPR)=36.158     E(VDW )=18.933     E(CDIH)=18.999     E(NOE )=70.616     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.927988     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=602.539         E(kin)=223.227       temperature=278.396    |
 | Etotal =379.313    grad(E)=52.683     E(BOND)=96.708     E(ANGL)=137.079    |
 | E(IMPR)=36.158     E(VDW )=19.753     E(CDIH)=18.999     E(NOE )=70.616     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=526.756         E(kin)=187.142       temperature=233.393    |
 | Etotal =339.614    grad(E)=50.276     E(BOND)=81.323     E(ANGL)=133.032    |
 | E(IMPR)=22.635     E(VDW )=22.138     E(CDIH)=20.110     E(NOE )=60.376     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.933571     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=528.272         E(kin)=187.142       temperature=233.393    |
 | Etotal =341.131    grad(E)=50.300     E(BOND)=81.323     E(ANGL)=133.032    |
 | E(IMPR)=22.635     E(VDW )=23.654     E(CDIH)=20.110     E(NOE )=60.376     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=433.060         E(kin)=165.549       temperature=206.464    |
 | Etotal =267.510    grad(E)=42.467     E(BOND)=56.235     E(ANGL)=92.531     |
 | E(IMPR)=23.258     E(VDW )=8.806      E(CDIH)=11.063     E(NOE )=75.617     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03232     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=431.643         E(kin)=165.549       temperature=206.464    |
 | Etotal =266.094    grad(E)=42.470     E(BOND)=56.235     E(ANGL)=92.531     |
 | E(IMPR)=23.258     E(VDW )=7.390      E(CDIH)=11.063     E(NOE )=75.617     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=353.781         E(kin)=116.993       temperature=145.907    |
 | Etotal =236.788    grad(E)=38.699     E(BOND)=44.954     E(ANGL)=85.733     |
 | E(IMPR)=20.604     E(VDW )=3.632      E(CDIH)=15.914     E(NOE )=65.952     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972713     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=352.077         E(kin)=116.993       temperature=145.907    |
 | Etotal =235.085    grad(E)=38.690     E(BOND)=44.954     E(ANGL)=85.733     |
 | E(IMPR)=20.604     E(VDW )=1.929      E(CDIH)=15.914     E(NOE )=65.952     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=268.627         E(kin)=79.575        temperature=99.242     |
 | Etotal =189.052    grad(E)=31.351     E(BOND)=34.995     E(ANGL)=53.343     |
 | E(IMPR)=16.922     E(VDW )=4.611      E(CDIH)=16.342     E(NOE )=62.838     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992421     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =139.761    grad(E)=3.287      E(BOND)=6.513      E(ANGL)=20.699     |
 | E(IMPR)=4.953      E(VDW )=29.587     E(CDIH)=15.831     E(NOE )=62.177     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =133.760    grad(E)=1.761      E(BOND)=5.241      E(ANGL)=19.724     |
 | E(IMPR)=3.820      E(VDW )=25.398     E(CDIH)=13.585     E(NOE )=65.993     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =131.518    grad(E)=1.320      E(BOND)=5.592      E(ANGL)=19.473     |
 | E(IMPR)=3.521      E(VDW )=23.189     E(CDIH)=13.091     E(NOE )=66.653     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =130.048    grad(E)=1.343      E(BOND)=5.523      E(ANGL)=19.225     |
 | E(IMPR)=3.709      E(VDW )=22.016     E(CDIH)=13.133     E(NOE )=66.443     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =128.490    grad(E)=1.424      E(BOND)=5.212      E(ANGL)=18.982     |
 | E(IMPR)=3.463      E(VDW )=19.908     E(CDIH)=13.608     E(NOE )=67.317     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.739    grad(E)=1.070      E(BOND)=5.269      E(ANGL)=18.612     |
 | E(IMPR)=3.543      E(VDW )=18.152     E(CDIH)=13.323     E(NOE )=67.839     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =125.744    grad(E)=1.048      E(BOND)=5.179      E(ANGL)=18.709     |
 | E(IMPR)=3.468      E(VDW )=17.445     E(CDIH)=12.392     E(NOE )=68.551     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.730    grad(E)=1.028      E(BOND)=4.922      E(ANGL)=18.258     |
 | E(IMPR)=3.389      E(VDW )=16.712     E(CDIH)=11.749     E(NOE )=69.701     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.903    grad(E)=1.028      E(BOND)=4.462      E(ANGL)=18.157     |
 | E(IMPR)=3.354      E(VDW )=16.107     E(CDIH)=11.934     E(NOE )=69.889     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.977    grad(E)=0.899      E(BOND)=4.495      E(ANGL)=18.081     |
 | E(IMPR)=3.453      E(VDW )=15.423     E(CDIH)=12.356     E(NOE )=69.170     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.333    grad(E)=0.976      E(BOND)=4.393      E(ANGL)=17.428     |
 | E(IMPR)=3.450      E(VDW )=15.381     E(CDIH)=12.078     E(NOE )=69.603     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.743    grad(E)=0.689      E(BOND)=4.446      E(ANGL)=17.587     |
 | E(IMPR)=3.355      E(VDW )=14.854     E(CDIH)=11.960     E(NOE )=69.542     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.272    grad(E)=0.732      E(BOND)=4.350      E(ANGL)=17.489     |
 | E(IMPR)=3.385      E(VDW )=14.601     E(CDIH)=12.431     E(NOE )=69.015     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.848    grad(E)=0.554      E(BOND)=4.427      E(ANGL)=17.557     |
 | E(IMPR)=3.391      E(VDW )=14.199     E(CDIH)=12.538     E(NOE )=68.736     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.518    grad(E)=0.648      E(BOND)=4.455      E(ANGL)=17.685     |
 | E(IMPR)=3.328      E(VDW )=14.072     E(CDIH)=12.332     E(NOE )=68.645     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.182    grad(E)=0.467      E(BOND)=4.467      E(ANGL)=17.344     |
 | E(IMPR)=3.423      E(VDW )=13.959     E(CDIH)=12.398     E(NOE )=68.591     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.924    grad(E)=0.504      E(BOND)=4.315      E(ANGL)=17.192     |
 | E(IMPR)=3.305      E(VDW )=13.794     E(CDIH)=12.206     E(NOE )=69.111     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.759    grad(E)=0.320      E(BOND)=4.405      E(ANGL)=17.143     |
 | E(IMPR)=3.178      E(VDW )=13.616     E(CDIH)=12.051     E(NOE )=69.365     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.596    grad(E)=0.470      E(BOND)=4.404      E(ANGL)=16.988     |
 | E(IMPR)=3.204      E(VDW )=13.647     E(CDIH)=12.000     E(NOE )=69.353     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.391    grad(E)=0.343      E(BOND)=4.486      E(ANGL)=16.923     |
 | E(IMPR)=3.147      E(VDW )=13.488     E(CDIH)=11.851     E(NOE )=69.496     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.242    grad(E)=0.452      E(BOND)=4.467      E(ANGL)=16.986     |
 | E(IMPR)=3.155      E(VDW )=13.399     E(CDIH)=11.735     E(NOE )=69.499     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.061    grad(E)=0.413      E(BOND)=4.340      E(ANGL)=16.916     |
 | E(IMPR)=3.056      E(VDW )=13.258     E(CDIH)=11.828     E(NOE )=69.663     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.898    grad(E)=0.393      E(BOND)=4.390      E(ANGL)=16.866     |
 | E(IMPR)=3.114      E(VDW )=13.125     E(CDIH)=11.823     E(NOE )=69.581     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.734    grad(E)=0.386      E(BOND)=4.491      E(ANGL)=16.857     |
 | E(IMPR)=3.087      E(VDW )=13.084     E(CDIH)=11.784     E(NOE )=69.430     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.542    grad(E)=0.466      E(BOND)=4.403      E(ANGL)=16.905     |
 | E(IMPR)=3.118      E(VDW )=12.830     E(CDIH)=11.675     E(NOE )=69.610     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.381    grad(E)=0.449      E(BOND)=4.217      E(ANGL)=16.893     |
 | E(IMPR)=3.000      E(VDW )=12.516     E(CDIH)=11.695     E(NOE )=70.059     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.207    grad(E)=0.488      E(BOND)=4.103      E(ANGL)=16.890     |
 | E(IMPR)=2.958      E(VDW )=12.162     E(CDIH)=11.665     E(NOE )=70.429     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.043    grad(E)=0.362      E(BOND)=4.143      E(ANGL)=16.714     |
 | E(IMPR)=2.915      E(VDW )=12.171     E(CDIH)=11.602     E(NOE )=70.498     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.939    grad(E)=0.300      E(BOND)=4.151      E(ANGL)=16.618     |
 | E(IMPR)=2.910      E(VDW )=12.205     E(CDIH)=11.588     E(NOE )=70.468     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.844    grad(E)=0.296      E(BOND)=4.217      E(ANGL)=16.515     |
 | E(IMPR)=2.870      E(VDW )=12.082     E(CDIH)=11.753     E(NOE )=70.407     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.767    grad(E)=0.307      E(BOND)=4.242      E(ANGL)=16.446     |
 | E(IMPR)=2.892      E(VDW )=12.042     E(CDIH)=11.865     E(NOE )=70.279     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.676    grad(E)=0.181      E(BOND)=4.246      E(ANGL)=16.414     |
 | E(IMPR)=2.817      E(VDW )=11.966     E(CDIH)=11.775     E(NOE )=70.458     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.629    grad(E)=0.197      E(BOND)=4.268      E(ANGL)=16.440     |
 | E(IMPR)=2.840      E(VDW )=11.990     E(CDIH)=11.817     E(NOE )=70.274     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.580    grad(E)=0.294      E(BOND)=4.278      E(ANGL)=16.494     |
 | E(IMPR)=2.865      E(VDW )=11.926     E(CDIH)=11.906     E(NOE )=70.111     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.526    grad(E)=0.263      E(BOND)=4.263      E(ANGL)=16.451     |
 | E(IMPR)=2.823      E(VDW )=11.840     E(CDIH)=11.885     E(NOE )=70.264     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.459    grad(E)=0.373      E(BOND)=4.360      E(ANGL)=16.446     |
 | E(IMPR)=2.807      E(VDW )=11.827     E(CDIH)=11.736     E(NOE )=70.282     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.371    grad(E)=0.311      E(BOND)=4.333      E(ANGL)=16.359     |
 | E(IMPR)=2.724      E(VDW )=11.776     E(CDIH)=11.884     E(NOE )=70.296     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.257    grad(E)=0.346      E(BOND)=4.251      E(ANGL)=16.283     |
 | E(IMPR)=2.705      E(VDW )=11.569     E(CDIH)=12.025     E(NOE )=70.424     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.179    grad(E)=0.277      E(BOND)=4.300      E(ANGL)=16.246     |
 | E(IMPR)=2.663      E(VDW )=11.543     E(CDIH)=12.013     E(NOE )=70.414     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.124    grad(E)=0.228      E(BOND)=4.370      E(ANGL)=16.269     |
 | E(IMPR)=2.679      E(VDW )=11.532     E(CDIH)=12.000     E(NOE )=70.274     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    40 ==========
 set-i-atoms
               5    ILE  HN  
 set-j-atoms
               5    ILE  HB  
 R=   3.354 NOE= 2.80 (- 1.00/+ 0.00) Delta=  -0.554  E(NOE)=  15.207
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.175 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.175  E(NOE)=  46.229

 NOEPRI: RMS diff. =   0.094,  #(violat.> 0.5)=     2 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.094,  #(viol.> 0.5)=     2 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.937546E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to    2.00000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.027  Energy=    0.015 C=    1.000 Equil=  -70.065 Delta=   -7.038
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.870  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.892
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.865
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.86476     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.400830E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.464
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.464064     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.351
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.350745     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_24.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_24.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    25.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  627086973.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.37522      0.12857      0.32421
         ang. mom. [amu A/ps]  :    990.62973 -35281.56510 -27269.90521
         kin. ener. [Kcal/mol] :      8.43627
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1583.954        E(kin)=804.426       temperature=1003.235   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2022.155        E(kin)=827.419       temperature=1031.911   |
 | Etotal =1194.735   grad(E)=64.748     E(BOND)=234.562    E(ANGL)=395.968    |
 | E(IMPR)=83.375     E(VDW )=11.090     E(CDIH)=142.840    E(NOE )=326.899    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1890.112        E(kin)=801.865       temperature=1000.042   |
 | Etotal =1088.246   grad(E)=61.224     E(BOND)=229.350    E(ANGL)=393.710    |
 | E(IMPR)=88.084     E(VDW )=14.374     E(CDIH)=111.011    E(NOE )=251.716    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1877.968        E(kin)=815.566       temperature=1017.129   |
 | Etotal =1062.402   grad(E)=60.960     E(BOND)=214.057    E(ANGL)=408.578    |
 | E(IMPR)=108.613    E(VDW )=16.457     E(CDIH)=99.401     E(NOE )=215.296    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1823.728        E(kin)=790.014       temperature=985.261    |
 | Etotal =1033.714   grad(E)=59.754     E(BOND)=218.317    E(ANGL)=371.809    |
 | E(IMPR)=88.182     E(VDW )=16.622     E(CDIH)=90.929     E(NOE )=247.856    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1789.981        E(kin)=836.905       temperature=1043.741   |
 | Etotal =953.077    grad(E)=59.190     E(BOND)=194.880    E(ANGL)=356.477    |
 | E(IMPR)=66.231     E(VDW )=16.101     E(CDIH)=79.032     E(NOE )=240.355    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1763.695        E(kin)=831.295       temperature=1036.745   |
 | Etotal =932.401    grad(E)=56.048     E(BOND)=181.576    E(ANGL)=338.756    |
 | E(IMPR)=83.250     E(VDW )=16.492     E(CDIH)=86.594     E(NOE )=225.734    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1733.299        E(kin)=795.256       temperature=991.799    |
 | Etotal =938.043    grad(E)=58.127     E(BOND)=199.768    E(ANGL)=343.995    |
 | E(IMPR)=86.066     E(VDW )=15.328     E(CDIH)=102.558    E(NOE )=190.328    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1716.260        E(kin)=762.548       temperature=951.008    |
 | Etotal =953.712    grad(E)=61.081     E(BOND)=212.342    E(ANGL)=372.248    |
 | E(IMPR)=85.520     E(VDW )=16.862     E(CDIH)=117.276    E(NOE )=149.464    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1794.536        E(kin)=790.448       temperature=985.803    |
 | Etotal =1004.089   grad(E)=59.079     E(BOND)=207.803    E(ANGL)=392.106    |
 | E(IMPR)=113.067    E(VDW )=19.237     E(CDIH)=139.331    E(NOE )=132.544    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1695.178        E(kin)=812.587       temperature=1013.414   |
 | Etotal =882.590    grad(E)=59.371     E(BOND)=228.173    E(ANGL)=323.689    |
 | E(IMPR)=99.039     E(VDW )=17.397     E(CDIH)=126.516    E(NOE )=87.775     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1550.018        E(kin)=821.896       temperature=1025.023   |
 | Etotal =728.122    grad(E)=54.369     E(BOND)=177.008    E(ANGL)=320.068    |
 | E(IMPR)=70.303     E(VDW )=17.618     E(CDIH)=102.523    E(NOE )=40.602     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1471.436        E(kin)=816.019       temperature=1017.694   |
 | Etotal =655.417    grad(E)=54.109     E(BOND)=182.959    E(ANGL)=301.487    |
 | E(IMPR)=67.908     E(VDW )=22.001     E(CDIH)=39.481     E(NOE )=41.582     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1546.686        E(kin)=766.405       temperature=955.818    |
 | Etotal =780.281    grad(E)=55.877     E(BOND)=209.622    E(ANGL)=346.815    |
 | E(IMPR)=95.834     E(VDW )=23.789     E(CDIH)=54.626     E(NOE )=49.594     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1563.705        E(kin)=808.586       temperature=1008.423   |
 | Etotal =755.119    grad(E)=54.864     E(BOND)=185.120    E(ANGL)=364.379    |
 | E(IMPR)=88.309     E(VDW )=25.866     E(CDIH)=63.453     E(NOE )=27.992     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1564.540        E(kin)=774.177       temperature=965.511    |
 | Etotal =790.363    grad(E)=58.400     E(BOND)=198.512    E(ANGL)=382.463    |
 | E(IMPR)=93.576     E(VDW )=21.004     E(CDIH)=65.777     E(NOE )=29.032     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1582.032        E(kin)=852.670       temperature=1063.403   |
 | Etotal =729.362    grad(E)=54.127     E(BOND)=221.995    E(ANGL)=317.200    |
 | E(IMPR)=81.248     E(VDW )=20.122     E(CDIH)=65.632     E(NOE )=23.165     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1554.798        E(kin)=816.994       temperature=1018.910   |
 | Etotal =737.805    grad(E)=57.534     E(BOND)=203.869    E(ANGL)=359.867    |
 | E(IMPR)=81.147     E(VDW )=25.159     E(CDIH)=49.655     E(NOE )=18.106     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1528.305        E(kin)=785.763       temperature=979.960    |
 | Etotal =742.542    grad(E)=53.733     E(BOND)=173.117    E(ANGL)=364.012    |
 | E(IMPR)=72.748     E(VDW )=26.263     E(CDIH)=64.997     E(NOE )=41.404     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1561.667        E(kin)=840.194       temperature=1047.843   |
 | Etotal =721.473    grad(E)=55.705     E(BOND)=209.027    E(ANGL)=340.830    |
 | E(IMPR)=65.491     E(VDW )=26.284     E(CDIH)=61.582     E(NOE )=18.260     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1542.374        E(kin)=789.053       temperature=984.063    |
 | Etotal =753.321    grad(E)=53.865     E(BOND)=204.958    E(ANGL)=350.407    |
 | E(IMPR)=72.520     E(VDW )=27.310     E(CDIH)=71.898     E(NOE )=26.227     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1552.947        E(kin)=858.486       temperature=1070.656   |
 | Etotal =694.461    grad(E)=53.358     E(BOND)=176.916    E(ANGL)=340.421    |
 | E(IMPR)=56.535     E(VDW )=24.661     E(CDIH)=77.546     E(NOE )=18.382     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1510.223        E(kin)=794.146       temperature=990.416    |
 | Etotal =716.076    grad(E)=52.477     E(BOND)=180.455    E(ANGL)=354.985    |
 | E(IMPR)=64.789     E(VDW )=24.884     E(CDIH)=65.033     E(NOE )=25.931     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1615.245        E(kin)=792.767       temperature=988.695    |
 | Etotal =822.478    grad(E)=56.041     E(BOND)=188.546    E(ANGL)=426.693    |
 | E(IMPR)=75.105     E(VDW )=26.692     E(CDIH)=70.166     E(NOE )=35.276     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1601.794        E(kin)=812.812       temperature=1013.694   |
 | Etotal =788.982    grad(E)=57.976     E(BOND)=204.495    E(ANGL)=387.286    |
 | E(IMPR)=76.893     E(VDW )=30.880     E(CDIH)=55.941     E(NOE )=33.487     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1597.898        E(kin)=823.507       temperature=1027.033   |
 | Etotal =774.391    grad(E)=55.004     E(BOND)=200.210    E(ANGL)=345.567    |
 | E(IMPR)=84.827     E(VDW )=31.188     E(CDIH)=56.143     E(NOE )=56.457     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1588.264        E(kin)=778.393       temperature=970.769    |
 | Etotal =809.871    grad(E)=60.585     E(BOND)=236.424    E(ANGL)=374.661    |
 | E(IMPR)=108.275    E(VDW )=31.371     E(CDIH)=41.924     E(NOE )=17.215     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1591.206        E(kin)=779.573       temperature=972.240    |
 | Etotal =811.633    grad(E)=58.718     E(BOND)=233.612    E(ANGL)=395.184    |
 | E(IMPR)=75.508     E(VDW )=32.054     E(CDIH)=52.473     E(NOE )=22.802     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1571.740        E(kin)=777.595       temperature=969.774    |
 | Etotal =794.144    grad(E)=61.195     E(BOND)=237.146    E(ANGL)=363.134    |
 | E(IMPR)=85.247     E(VDW )=31.764     E(CDIH)=44.177     E(NOE )=32.677     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1547.327        E(kin)=777.836       temperature=970.074    |
 | Etotal =769.491    grad(E)=55.795     E(BOND)=212.726    E(ANGL)=353.037    |
 | E(IMPR)=100.038    E(VDW )=35.424     E(CDIH)=45.748     E(NOE )=22.517     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1560.626        E(kin)=806.529       temperature=1005.858   |
 | Etotal =754.098    grad(E)=57.178     E(BOND)=207.262    E(ANGL)=341.983    |
 | E(IMPR)=82.988     E(VDW )=39.827     E(CDIH)=57.495     E(NOE )=24.543     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1583.393        E(kin)=824.525       temperature=1028.302   |
 | Etotal =758.868    grad(E)=54.981     E(BOND)=198.370    E(ANGL)=380.910    |
 | E(IMPR)=87.036     E(VDW )=41.810     E(CDIH)=42.067     E(NOE )=8.675      |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1572.092        E(kin)=822.360       temperature=1025.602   |
 | Etotal =749.732    grad(E)=56.258     E(BOND)=214.374    E(ANGL)=349.200    |
 | E(IMPR)=73.632     E(VDW )=45.916     E(CDIH)=46.643     E(NOE )=19.967     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1553.328        E(kin)=781.505       temperature=974.650    |
 | Etotal =771.822    grad(E)=56.011     E(BOND)=220.564    E(ANGL)=351.362    |
 | E(IMPR)=69.491     E(VDW )=46.839     E(CDIH)=57.361     E(NOE )=26.207     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1618.061        E(kin)=835.147       temperature=1041.549   |
 | Etotal =782.914    grad(E)=56.340     E(BOND)=221.731    E(ANGL)=345.085    |
 | E(IMPR)=91.375     E(VDW )=45.891     E(CDIH)=50.436     E(NOE )=28.396     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1614.532        E(kin)=797.914       temperature=995.115    |
 | Etotal =816.618    grad(E)=58.003     E(BOND)=212.864    E(ANGL)=390.958    |
 | E(IMPR)=98.056     E(VDW )=47.687     E(CDIH)=36.017     E(NOE )=31.035     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1598.707        E(kin)=819.741       temperature=1022.336   |
 | Etotal =778.966    grad(E)=56.161     E(BOND)=221.745    E(ANGL)=360.231    |
 | E(IMPR)=82.032     E(VDW )=46.111     E(CDIH)=50.439     E(NOE )=18.407     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1582.557        E(kin)=830.282       temperature=1035.481   |
 | Etotal =752.276    grad(E)=59.833     E(BOND)=213.931    E(ANGL)=343.568    |
 | E(IMPR)=81.491     E(VDW )=44.957     E(CDIH)=48.758     E(NOE )=19.571     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1566.021        E(kin)=793.364       temperature=989.440    |
 | Etotal =772.657    grad(E)=56.033     E(BOND)=209.785    E(ANGL)=352.012    |
 | E(IMPR)=85.400     E(VDW )=50.093     E(CDIH)=49.249     E(NOE )=26.118     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1629.370        E(kin)=804.909       temperature=1003.838   |
 | Etotal =824.461    grad(E)=58.948     E(BOND)=206.733    E(ANGL)=395.819    |
 | E(IMPR)=92.799     E(VDW )=55.869     E(CDIH)=42.411     E(NOE )=30.829     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1651.292        E(kin)=805.001       temperature=1003.952   |
 | Etotal =846.291    grad(E)=61.296     E(BOND)=232.855    E(ANGL)=388.016    |
 | E(IMPR)=97.827     E(VDW )=56.443     E(CDIH)=46.765     E(NOE )=24.385     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1593.226        E(kin)=843.623       temperature=1052.120   |
 | Etotal =749.603    grad(E)=57.284     E(BOND)=219.927    E(ANGL)=329.843    |
 | E(IMPR)=91.367     E(VDW )=51.038     E(CDIH)=37.900     E(NOE )=19.529     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1584.041        E(kin)=765.485       temperature=954.671    |
 | Etotal =818.556    grad(E)=58.764     E(BOND)=232.568    E(ANGL)=400.682    |
 | E(IMPR)=74.803     E(VDW )=49.294     E(CDIH)=39.820     E(NOE )=21.389     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1574.440        E(kin)=804.951       temperature=1003.890   |
 | Etotal =769.490    grad(E)=55.962     E(BOND)=226.357    E(ANGL)=347.573    |
 | E(IMPR)=88.551     E(VDW )=54.289     E(CDIH)=39.875     E(NOE )=12.843     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1594.856        E(kin)=847.138       temperature=1056.504   |
 | Etotal =747.718    grad(E)=55.853     E(BOND)=220.280    E(ANGL)=323.220    |
 | E(IMPR)=86.270     E(VDW )=55.358     E(CDIH)=34.741     E(NOE )=27.849     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1570.601        E(kin)=816.942       temperature=1018.845   |
 | Etotal =753.659    grad(E)=57.233     E(BOND)=202.989    E(ANGL)=353.555    |
 | E(IMPR)=82.478     E(VDW )=54.134     E(CDIH)=26.801     E(NOE )=33.702     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1578.006        E(kin)=806.091       temperature=1005.312   |
 | Etotal =771.914    grad(E)=58.612     E(BOND)=227.774    E(ANGL)=354.627    |
 | E(IMPR)=82.215     E(VDW )=47.510     E(CDIH)=25.246     E(NOE )=34.543     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1573.694        E(kin)=774.110       temperature=965.427    |
 | Etotal =799.584    grad(E)=59.093     E(BOND)=242.544    E(ANGL)=373.871    |
 | E(IMPR)=87.123     E(VDW )=41.271     E(CDIH)=38.098     E(NOE )=16.676     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1592.857        E(kin)=797.335       temperature=994.392    |
 | Etotal =795.522    grad(E)=56.396     E(BOND)=228.607    E(ANGL)=361.126    |
 | E(IMPR)=113.538    E(VDW )=41.498     E(CDIH)=34.262     E(NOE )=16.492     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1633.427        E(kin)=747.544       temperature=932.295    |
 | Etotal =885.884    grad(E)=58.655     E(BOND)=206.133    E(ANGL)=458.327    |
 | E(IMPR)=102.318    E(VDW )=42.388     E(CDIH)=38.001     E(NOE )=38.716     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1641.844        E(kin)=829.971       temperature=1035.094   |
 | Etotal =811.873    grad(E)=56.626     E(BOND)=203.257    E(ANGL)=410.387    |
 | E(IMPR)=84.713     E(VDW )=39.287     E(CDIH)=39.433     E(NOE )=34.796     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1582.509        E(kin)=816.861       temperature=1018.744   |
 | Etotal =765.649    grad(E)=56.962     E(BOND)=203.201    E(ANGL)=370.632    |
 | E(IMPR)=80.714     E(VDW )=42.064     E(CDIH)=44.812     E(NOE )=24.226     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1603.077        E(kin)=794.578       temperature=990.953    |
 | Etotal =808.499    grad(E)=59.914     E(BOND)=186.907    E(ANGL)=407.502    |
 | E(IMPR)=88.702     E(VDW )=41.863     E(CDIH)=49.125     E(NOE )=34.400     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1588.849        E(kin)=775.282       temperature=966.889    |
 | Etotal =813.567    grad(E)=60.975     E(BOND)=219.802    E(ANGL)=386.160    |
 | E(IMPR)=74.245     E(VDW )=38.474     E(CDIH)=60.171     E(NOE )=34.714     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1618.163        E(kin)=792.286       temperature=988.096    |
 | Etotal =825.877    grad(E)=59.652     E(BOND)=254.440    E(ANGL)=360.581    |
 | E(IMPR)=85.645     E(VDW )=33.027     E(CDIH)=61.809     E(NOE )=30.375     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1604.794        E(kin)=820.817       temperature=1023.677   |
 | Etotal =783.977    grad(E)=57.113     E(BOND)=240.222    E(ANGL)=344.607    |
 | E(IMPR)=86.116     E(VDW )=29.326     E(CDIH)=57.753     E(NOE )=25.953     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1598.278        E(kin)=738.983       temperature=921.619    |
 | Etotal =859.294    grad(E)=61.330     E(BOND)=240.085    E(ANGL)=417.964    |
 | E(IMPR)=75.626     E(VDW )=30.783     E(CDIH)=71.005     E(NOE )=23.830     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1566.911        E(kin)=819.309       temperature=1021.797   |
 | Etotal =747.602    grad(E)=56.676     E(BOND)=216.030    E(ANGL)=334.487    |
 | E(IMPR)=89.563     E(VDW )=31.222     E(CDIH)=53.215     E(NOE )=23.085     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1592.502        E(kin)=820.081       temperature=1022.759   |
 | Etotal =772.422    grad(E)=59.483     E(BOND)=230.105    E(ANGL)=359.056    |
 | E(IMPR)=80.919     E(VDW )=27.534     E(CDIH)=46.514     E(NOE )=28.294     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1600.326        E(kin)=818.932       temperature=1021.327   |
 | Etotal =781.394    grad(E)=57.646     E(BOND)=206.798    E(ANGL)=397.585    |
 | E(IMPR)=82.147     E(VDW )=25.597     E(CDIH)=45.898     E(NOE )=23.369     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1586.473        E(kin)=820.657       temperature=1023.478   |
 | Etotal =765.816    grad(E)=58.392     E(BOND)=228.414    E(ANGL)=388.083    |
 | E(IMPR)=76.480     E(VDW )=21.620     E(CDIH)=38.992     E(NOE )=12.228     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1563.537        E(kin)=839.803       temperature=1047.356   |
 | Etotal =723.734    grad(E)=54.445     E(BOND)=187.092    E(ANGL)=365.885    |
 | E(IMPR)=78.021     E(VDW )=19.330     E(CDIH)=40.284     E(NOE )=33.121     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1594.471        E(kin)=806.847       temperature=1006.255   |
 | Etotal =787.624    grad(E)=61.170     E(BOND)=237.138    E(ANGL)=357.287    |
 | E(IMPR)=81.913     E(VDW )=17.076     E(CDIH)=53.851     E(NOE )=40.360     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1595.436        E(kin)=802.864       temperature=1001.288   |
 | Etotal =792.571    grad(E)=58.547     E(BOND)=214.521    E(ANGL)=385.542    |
 | E(IMPR)=85.094     E(VDW )=15.732     E(CDIH)=61.598     E(NOE )=30.084     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1602.125        E(kin)=786.075       temperature=980.349    |
 | Etotal =816.050    grad(E)=62.290     E(BOND)=253.275    E(ANGL)=347.439    |
 | E(IMPR)=116.039    E(VDW )=16.191     E(CDIH)=41.920     E(NOE )=41.187     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1576.452        E(kin)=796.876       temperature=993.820    |
 | Etotal =779.576    grad(E)=59.599     E(BOND)=210.348    E(ANGL)=398.262    |
 | E(IMPR)=80.487     E(VDW )=17.426     E(CDIH)=44.820     E(NOE )=28.232     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1545.267        E(kin)=787.310       temperature=981.890    |
 | Etotal =757.957    grad(E)=60.155     E(BOND)=220.545    E(ANGL)=377.378    |
 | E(IMPR)=84.595     E(VDW )=19.364     E(CDIH)=35.852     E(NOE )=20.222     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1558.572        E(kin)=784.794       temperature=978.752    |
 | Etotal =773.778    grad(E)=58.329     E(BOND)=237.873    E(ANGL)=370.089    |
 | E(IMPR)=88.703     E(VDW )=21.218     E(CDIH)=42.445     E(NOE )=13.450     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1556.650        E(kin)=808.475       temperature=1008.285   |
 | Etotal =748.175    grad(E)=58.093     E(BOND)=219.994    E(ANGL)=371.138    |
 | E(IMPR)=62.080     E(VDW )=20.199     E(CDIH)=52.584     E(NOE )=22.180     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1585.963        E(kin)=843.964       temperature=1052.545   |
 | Etotal =741.999    grad(E)=60.699     E(BOND)=217.690    E(ANGL)=349.008    |
 | E(IMPR)=72.898     E(VDW )=20.277     E(CDIH)=49.434     E(NOE )=32.692     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1573.085        E(kin)=760.324       temperature=948.234    |
 | Etotal =812.761    grad(E)=62.239     E(BOND)=252.332    E(ANGL)=381.829    |
 | E(IMPR)=76.825     E(VDW )=18.600     E(CDIH)=59.097     E(NOE )=24.078     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1618.603        E(kin)=837.041       temperature=1043.911   |
 | Etotal =781.562    grad(E)=60.514     E(BOND)=233.412    E(ANGL)=365.171    |
 | E(IMPR)=78.914     E(VDW )=21.010     E(CDIH)=55.989     E(NOE )=27.067     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1621.468        E(kin)=769.434       temperature=959.596    |
 | Etotal =852.034    grad(E)=62.677     E(BOND)=247.995    E(ANGL)=398.307    |
 | E(IMPR)=103.136    E(VDW )=25.008     E(CDIH)=58.655     E(NOE )=18.934     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1644.335        E(kin)=790.153       temperature=985.435    |
 | Etotal =854.183    grad(E)=59.845     E(BOND)=229.012    E(ANGL)=394.684    |
 | E(IMPR)=110.249    E(VDW )=28.828     E(CDIH)=61.365     E(NOE )=30.045     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1645.199        E(kin)=789.197       temperature=984.243    |
 | Etotal =856.002    grad(E)=62.862     E(BOND)=257.897    E(ANGL)=403.112    |
 | E(IMPR)=88.637     E(VDW )=27.458     E(CDIH)=51.183     E(NOE )=27.716     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1585.705        E(kin)=798.378       temperature=995.692    |
 | Etotal =787.327    grad(E)=61.912     E(BOND)=259.333    E(ANGL)=362.329    |
 | E(IMPR)=78.186     E(VDW )=22.821     E(CDIH)=50.279     E(NOE )=14.380     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1558.817        E(kin)=797.097       temperature=994.095    |
 | Etotal =761.720    grad(E)=61.572     E(BOND)=247.836    E(ANGL)=351.256    |
 | E(IMPR)=74.031     E(VDW )=20.085     E(CDIH)=47.514     E(NOE )=20.998     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1567.626        E(kin)=770.631       temperature=961.089    |
 | Etotal =796.995    grad(E)=62.539     E(BOND)=248.317    E(ANGL)=407.735    |
 | E(IMPR)=66.926     E(VDW )=21.047     E(CDIH)=26.492     E(NOE )=26.478     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1544.314        E(kin)=791.852       temperature=987.553    |
 | Etotal =752.463    grad(E)=60.232     E(BOND)=250.018    E(ANGL)=349.606    |
 | E(IMPR)=77.161     E(VDW )=18.628     E(CDIH)=37.670     E(NOE )=19.381     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1547.836        E(kin)=789.184       temperature=984.227    |
 | Etotal =758.651    grad(E)=60.317     E(BOND)=210.016    E(ANGL)=418.673    |
 | E(IMPR)=60.444     E(VDW )=17.195     E(CDIH)=31.211     E(NOE )=21.112     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1556.602        E(kin)=790.216       temperature=985.513    |
 | Etotal =766.387    grad(E)=60.081     E(BOND)=235.516    E(ANGL)=357.307    |
 | E(IMPR)=108.835    E(VDW )=14.934     E(CDIH)=30.519     E(NOE )=19.276     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1575.941        E(kin)=806.571       temperature=1005.910   |
 | Etotal =769.370    grad(E)=62.881     E(BOND)=251.764    E(ANGL)=371.518    |
 | E(IMPR)=72.364     E(VDW )=13.987     E(CDIH)=34.729     E(NOE )=25.009     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1561.581        E(kin)=835.938       temperature=1042.536   |
 | Etotal =725.643    grad(E)=59.093     E(BOND)=211.568    E(ANGL)=363.258    |
 | E(IMPR)=70.359     E(VDW )=15.599     E(CDIH)=36.189     E(NOE )=28.671     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1611.194        E(kin)=803.971       temperature=1002.668   |
 | Etotal =807.224    grad(E)=63.209     E(BOND)=254.676    E(ANGL)=368.480    |
 | E(IMPR)=84.822     E(VDW )=17.758     E(CDIH)=44.496     E(NOE )=36.991     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1583.783        E(kin)=751.855       temperature=937.672    |
 | Etotal =831.928    grad(E)=62.813     E(BOND)=261.891    E(ANGL)=381.445    |
 | E(IMPR)=97.808     E(VDW )=17.947     E(CDIH)=41.410     E(NOE )=31.426     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1604.294        E(kin)=795.354       temperature=991.921    |
 | Etotal =808.940    grad(E)=60.941     E(BOND)=243.191    E(ANGL)=381.912    |
 | E(IMPR)=96.646     E(VDW )=18.922     E(CDIH)=47.762     E(NOE )=20.509     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1606.711        E(kin)=865.209       temperature=1079.040   |
 | Etotal =741.502    grad(E)=60.778     E(BOND)=241.680    E(ANGL)=341.720    |
 | E(IMPR)=77.839     E(VDW )=19.696     E(CDIH)=39.461     E(NOE )=21.106     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1576.456        E(kin)=808.952       temperature=1008.880   |
 | Etotal =767.505    grad(E)=61.098     E(BOND)=221.098    E(ANGL)=363.070    |
 | E(IMPR)=92.384     E(VDW )=20.770     E(CDIH)=52.888     E(NOE )=17.296     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1581.376        E(kin)=811.261       temperature=1011.760   |
 | Etotal =770.115    grad(E)=61.182     E(BOND)=246.380    E(ANGL)=341.336    |
 | E(IMPR)=85.991     E(VDW )=22.115     E(CDIH)=50.392     E(NOE )=23.900     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1583.063        E(kin)=800.065       temperature=997.796    |
 | Etotal =782.998    grad(E)=62.285     E(BOND)=237.681    E(ANGL)=367.129    |
 | E(IMPR)=91.901     E(VDW )=23.854     E(CDIH)=36.939     E(NOE )=25.493     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1583.592        E(kin)=750.931       temperature=936.519    |
 | Etotal =832.661    grad(E)=64.267     E(BOND)=256.558    E(ANGL)=424.784    |
 | E(IMPR)=74.599     E(VDW )=27.111     E(CDIH)=38.151     E(NOE )=11.458     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1602.488        E(kin)=815.626       temperature=1017.204   |
 | Etotal =786.862    grad(E)=57.480     E(BOND)=193.089    E(ANGL)=403.815    |
 | E(IMPR)=93.435     E(VDW )=31.154     E(CDIH)=36.338     E(NOE )=29.031     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1616.817        E(kin)=785.596       temperature=979.752    |
 | Etotal =831.222    grad(E)=61.121     E(BOND)=250.944    E(ANGL)=410.247    |
 | E(IMPR)=77.332     E(VDW )=34.649     E(CDIH)=34.316     E(NOE )=23.733     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1610.759        E(kin)=794.356       temperature=990.677    |
 | Etotal =816.402    grad(E)=63.753     E(BOND)=262.421    E(ANGL)=367.213    |
 | E(IMPR)=74.982     E(VDW )=37.324     E(CDIH)=40.989     E(NOE )=33.473     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1611.238        E(kin)=805.872       temperature=1005.039   |
 | Etotal =805.366    grad(E)=63.123     E(BOND)=249.058    E(ANGL)=393.845    |
 | E(IMPR)=79.304     E(VDW )=36.884     E(CDIH)=31.660     E(NOE )=14.616     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1606.758        E(kin)=768.919       temperature=958.953    |
 | Etotal =837.839    grad(E)=63.352     E(BOND)=267.053    E(ANGL)=392.867    |
 | E(IMPR)=95.046     E(VDW )=33.541     E(CDIH)=29.981     E(NOE )=19.351     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1640.500        E(kin)=804.154       temperature=1002.897   |
 | Etotal =836.346    grad(E)=61.693     E(BOND)=222.594    E(ANGL)=438.925    |
 | E(IMPR)=93.680     E(VDW )=31.946     E(CDIH)=32.975     E(NOE )=16.226     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1606.336        E(kin)=808.719       temperature=1008.590   |
 | Etotal =797.617    grad(E)=60.918     E(BOND)=239.433    E(ANGL)=393.690    |
 | E(IMPR)=71.564     E(VDW )=30.426     E(CDIH)=31.261     E(NOE )=31.242     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1583.358        E(kin)=810.860       temperature=1011.260   |
 | Etotal =772.498    grad(E)=59.152     E(BOND)=241.570    E(ANGL)=351.914    |
 | E(IMPR)=84.388     E(VDW )=27.772     E(CDIH)=31.472     E(NOE )=35.382     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1574.097        E(kin)=806.542       temperature=1005.875   |
 | Etotal =767.555    grad(E)=59.323     E(BOND)=226.122    E(ANGL)=377.889    |
 | E(IMPR)=71.867     E(VDW )=25.148     E(CDIH)=34.792     E(NOE )=31.738     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1627.817        E(kin)=781.207       temperature=974.278    |
 | Etotal =846.610    grad(E)=63.099     E(BOND)=266.765    E(ANGL)=389.470    |
 | E(IMPR)=99.896     E(VDW )=22.814     E(CDIH)=38.220     E(NOE )=29.445     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1598.357        E(kin)=816.362       temperature=1018.121   |
 | Etotal =781.995    grad(E)=63.326     E(BOND)=250.234    E(ANGL)=364.457    |
 | E(IMPR)=84.499     E(VDW )=20.534     E(CDIH)=47.661     E(NOE )=14.609     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1610.536        E(kin)=806.059       temperature=1005.273   |
 | Etotal =804.476    grad(E)=61.278     E(BOND)=224.969    E(ANGL)=374.206    |
 | E(IMPR)=103.627    E(VDW )=19.524     E(CDIH)=54.552     E(NOE )=27.598     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1614.362        E(kin)=847.501       temperature=1056.956   |
 | Etotal =766.861    grad(E)=60.782     E(BOND)=240.270    E(ANGL)=351.337    |
 | E(IMPR)=79.487     E(VDW )=18.916     E(CDIH)=39.382     E(NOE )=37.471     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1623.160        E(kin)=777.514       temperature=969.673    |
 | Etotal =845.646    grad(E)=62.602     E(BOND)=272.472    E(ANGL)=376.437    |
 | E(IMPR)=102.760    E(VDW )=20.670     E(CDIH)=36.607     E(NOE )=36.701     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1672.680        E(kin)=823.916       temperature=1027.542   |
 | Etotal =848.765    grad(E)=63.443     E(BOND)=270.115    E(ANGL)=398.270    |
 | E(IMPR)=102.124    E(VDW )=21.788     E(CDIH)=31.113     E(NOE )=25.355     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1629.521        E(kin)=832.076       temperature=1037.719   |
 | Etotal =797.445    grad(E)=65.361     E(BOND)=272.982    E(ANGL)=354.691    |
 | E(IMPR)=89.906     E(VDW )=21.667     E(CDIH)=36.284     E(NOE )=21.915     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1600.897        E(kin)=824.913       temperature=1028.785   |
 | Etotal =775.985    grad(E)=63.836     E(BOND)=254.212    E(ANGL)=369.150    |
 | E(IMPR)=80.739     E(VDW )=17.157     E(CDIH)=37.374     E(NOE )=17.352     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1615.601        E(kin)=793.453       temperature=989.550    |
 | Etotal =822.148    grad(E)=62.748     E(BOND)=269.098    E(ANGL)=398.150    |
 | E(IMPR)=76.649     E(VDW )=15.580     E(CDIH)=38.827     E(NOE )=23.845     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1580.665        E(kin)=828.133       temperature=1032.802   |
 | Etotal =752.531    grad(E)=63.084     E(BOND)=246.655    E(ANGL)=344.234    |
 | E(IMPR)=69.928     E(VDW )=17.712     E(CDIH)=48.113     E(NOE )=25.889     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1614.555        E(kin)=789.158       temperature=984.195    |
 | Etotal =825.397    grad(E)=66.560     E(BOND)=257.587    E(ANGL)=405.314    |
 | E(IMPR)=76.239     E(VDW )=20.317     E(CDIH)=53.520     E(NOE )=12.419     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1626.221        E(kin)=820.442       temperature=1023.209   |
 | Etotal =805.779    grad(E)=62.634     E(BOND)=248.891    E(ANGL)=362.174    |
 | E(IMPR)=100.792    E(VDW )=19.089     E(CDIH)=59.180     E(NOE )=15.653     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1597.802        E(kin)=797.104       temperature=994.104    |
 | Etotal =800.699    grad(E)=66.732     E(BOND)=257.773    E(ANGL)=370.274    |
 | E(IMPR)=86.266     E(VDW )=19.169     E(CDIH)=51.924     E(NOE )=15.293     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1603.434        E(kin)=780.122       temperature=972.926    |
 | Etotal =823.311    grad(E)=66.952     E(BOND)=293.278    E(ANGL)=368.449    |
 | E(IMPR)=68.408     E(VDW )=18.721     E(CDIH)=48.246     E(NOE )=26.209     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1631.452        E(kin)=803.777       temperature=1002.426   |
 | Etotal =827.675    grad(E)=66.381     E(BOND)=248.814    E(ANGL)=425.869    |
 | E(IMPR)=85.340     E(VDW )=18.918     E(CDIH)=35.798     E(NOE )=12.936     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1632.757        E(kin)=820.201       temperature=1022.909   |
 | Etotal =812.556    grad(E)=63.664     E(BOND)=267.748    E(ANGL)=381.517    |
 | E(IMPR)=87.285     E(VDW )=19.735     E(CDIH)=35.511     E(NOE )=20.761     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1621.607        E(kin)=825.879       temperature=1029.990   |
 | Etotal =795.729    grad(E)=65.605     E(BOND)=279.054    E(ANGL)=369.554    |
 | E(IMPR)=71.512     E(VDW )=20.859     E(CDIH)=33.022     E(NOE )=21.729     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1631.887        E(kin)=782.261       temperature=975.593    |
 | Etotal =849.626    grad(E)=65.077     E(BOND)=278.937    E(ANGL)=404.050    |
 | E(IMPR)=96.360     E(VDW )=21.334     E(CDIH)=33.534     E(NOE )=15.410     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1623.273        E(kin)=820.007       temperature=1022.667   |
 | Etotal =803.267    grad(E)=65.004     E(BOND)=283.246    E(ANGL)=375.677    |
 | E(IMPR)=75.983     E(VDW )=20.081     E(CDIH)=34.351     E(NOE )=13.929     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1623.341        E(kin)=840.391       temperature=1048.089   |
 | Etotal =782.949    grad(E)=64.216     E(BOND)=268.653    E(ANGL)=350.337    |
 | E(IMPR)=87.655     E(VDW )=18.323     E(CDIH)=38.958     E(NOE )=19.023     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1638.428        E(kin)=805.361       temperature=1004.402   |
 | Etotal =833.067    grad(E)=66.485     E(BOND)=271.744    E(ANGL)=402.743    |
 | E(IMPR)=87.601     E(VDW )=17.278     E(CDIH)=36.926     E(NOE )=16.774     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1610.553        E(kin)=831.397       temperature=1036.872   |
 | Etotal =779.156    grad(E)=62.706     E(BOND)=244.034    E(ANGL)=378.133    |
 | E(IMPR)=89.276     E(VDW )=17.622     E(CDIH)=30.534     E(NOE )=19.557     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1635.361        E(kin)=766.244       temperature=955.617    |
 | Etotal =869.117    grad(E)=69.182     E(BOND)=303.577    E(ANGL)=403.613    |
 | E(IMPR)=94.254     E(VDW )=18.951     E(CDIH)=32.049     E(NOE )=16.671     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1594.374        E(kin)=798.103       temperature=995.350    |
 | Etotal =796.271    grad(E)=65.546     E(BOND)=265.783    E(ANGL)=369.939    |
 | E(IMPR)=88.814     E(VDW )=17.667     E(CDIH)=32.259     E(NOE )=21.809     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1642.027        E(kin)=826.055       temperature=1030.210   |
 | Etotal =815.972    grad(E)=64.998     E(BOND)=262.180    E(ANGL)=377.406    |
 | E(IMPR)=91.530     E(VDW )=19.425     E(CDIH)=33.989     E(NOE )=31.441     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1622.170        E(kin)=784.571       temperature=978.473    |
 | Etotal =837.599    grad(E)=65.290     E(BOND)=286.519    E(ANGL)=383.021    |
 | E(IMPR)=80.795     E(VDW )=19.502     E(CDIH)=41.881     E(NOE )=25.881     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1601.402        E(kin)=804.556       temperature=1003.398   |
 | Etotal =796.846    grad(E)=65.682     E(BOND)=273.377    E(ANGL)=368.502    |
 | E(IMPR)=76.992     E(VDW )=19.087     E(CDIH)=42.724     E(NOE )=16.165     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1616.343        E(kin)=766.918       temperature=956.457    |
 | Etotal =849.425    grad(E)=68.816     E(BOND)=292.748    E(ANGL)=390.863    |
 | E(IMPR)=79.619     E(VDW )=20.622     E(CDIH)=43.786     E(NOE )=21.787     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1647.650        E(kin)=773.902       temperature=965.168    |
 | Etotal =873.748    grad(E)=68.663     E(BOND)=310.172    E(ANGL)=358.811    |
 | E(IMPR)=113.008    E(VDW )=23.193     E(CDIH)=44.298     E(NOE )=24.266     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1624.224        E(kin)=832.419       temperature=1038.147   |
 | Etotal =791.805    grad(E)=65.711     E(BOND)=281.205    E(ANGL)=347.338    |
 | E(IMPR)=65.533     E(VDW )=23.561     E(CDIH)=33.686     E(NOE )=40.483     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1627.776        E(kin)=806.909       temperature=1006.332   |
 | Etotal =820.867    grad(E)=65.113     E(BOND)=234.963    E(ANGL)=422.649    |
 | E(IMPR)=86.253     E(VDW )=29.116     E(CDIH)=35.279     E(NOE )=12.607     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1624.456        E(kin)=770.686       temperature=961.157    |
 | Etotal =853.770    grad(E)=66.110     E(BOND)=252.359    E(ANGL)=428.965    |
 | E(IMPR)=82.362     E(VDW )=29.590     E(CDIH)=35.284     E(NOE )=25.211     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1634.427        E(kin)=827.386       temperature=1031.870   |
 | Etotal =807.041    grad(E)=64.630     E(BOND)=256.492    E(ANGL)=367.913    |
 | E(IMPR)=89.934     E(VDW )=31.274     E(CDIH)=38.148     E(NOE )=23.281     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1638.635        E(kin)=810.510       temperature=1010.824   |
 | Etotal =828.125    grad(E)=67.459     E(BOND)=276.318    E(ANGL)=376.897    |
 | E(IMPR)=87.078     E(VDW )=30.713     E(CDIH)=37.519     E(NOE )=19.599     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1626.495        E(kin)=826.342       temperature=1030.568   |
 | Etotal =800.153    grad(E)=63.433     E(BOND)=252.262    E(ANGL)=386.514    |
 | E(IMPR)=79.793     E(VDW )=29.090     E(CDIH)=33.643     E(NOE )=18.851     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1594.871        E(kin)=812.876       temperature=1013.774   |
 | Etotal =781.996    grad(E)=63.156     E(BOND)=241.378    E(ANGL)=390.559    |
 | E(IMPR)=80.172     E(VDW )=28.282     E(CDIH)=25.397     E(NOE )=16.207     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1626.764        E(kin)=817.918       temperature=1020.062   |
 | Etotal =808.846    grad(E)=64.701     E(BOND)=265.333    E(ANGL)=372.824    |
 | E(IMPR)=84.927     E(VDW )=27.522     E(CDIH)=33.310     E(NOE )=24.931     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1630.124        E(kin)=804.368       temperature=1003.163   |
 | Etotal =825.756    grad(E)=65.895     E(BOND)=273.190    E(ANGL)=387.668    |
 | E(IMPR)=81.598     E(VDW )=25.733     E(CDIH)=40.773     E(NOE )=16.794     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1635.791        E(kin)=807.580       temperature=1007.169   |
 | Etotal =828.211    grad(E)=67.501     E(BOND)=266.014    E(ANGL)=366.290    |
 | E(IMPR)=113.123    E(VDW )=24.927     E(CDIH)=39.633     E(NOE )=18.224     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1615.969        E(kin)=780.917       temperature=973.916    |
 | Etotal =835.052    grad(E)=66.278     E(BOND)=282.216    E(ANGL)=380.654    |
 | E(IMPR)=91.611     E(VDW )=22.895     E(CDIH)=36.748     E(NOE )=20.928     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1621.242        E(kin)=756.813       temperature=943.855    |
 | Etotal =864.429    grad(E)=70.677     E(BOND)=307.967    E(ANGL)=390.818    |
 | E(IMPR)=69.393     E(VDW )=22.267     E(CDIH)=45.657     E(NOE )=28.327     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1643.818        E(kin)=780.338       temperature=973.194    |
 | Etotal =863.481    grad(E)=64.955     E(BOND)=244.887    E(ANGL)=435.535    |
 | E(IMPR)=91.695     E(VDW )=19.901     E(CDIH)=45.033     E(NOE )=26.429     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1591.927        E(kin)=798.972       temperature=996.433    |
 | Etotal =792.956    grad(E)=65.550     E(BOND)=271.918    E(ANGL)=343.690    |
 | E(IMPR)=81.342     E(VDW )=17.289     E(CDIH)=48.001     E(NOE )=30.716     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1642.652        E(kin)=810.080       temperature=1010.286   |
 | Etotal =832.572    grad(E)=66.526     E(BOND)=226.546    E(ANGL)=415.944    |
 | E(IMPR)=92.717     E(VDW )=18.445     E(CDIH)=51.129     E(NOE )=27.792     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1647.352        E(kin)=845.890       temperature=1054.948   |
 | Etotal =801.462    grad(E)=65.056     E(BOND)=273.473    E(ANGL)=352.220    |
 | E(IMPR)=92.965     E(VDW )=19.716     E(CDIH)=47.394     E(NOE )=15.693     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1634.326        E(kin)=806.275       temperature=1005.542   |
 | Etotal =828.051    grad(E)=66.673     E(BOND)=263.736    E(ANGL)=386.707    |
 | E(IMPR)=102.089    E(VDW )=19.145     E(CDIH)=40.583     E(NOE )=15.791     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1614.827        E(kin)=808.017       temperature=1007.715   |
 | Etotal =806.810    grad(E)=64.768     E(BOND)=246.454    E(ANGL)=397.377    |
 | E(IMPR)=93.254     E(VDW )=19.734     E(CDIH)=32.093     E(NOE )=17.898     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1649.269        E(kin)=805.646       temperature=1004.757   |
 | Etotal =843.624    grad(E)=67.764     E(BOND)=283.619    E(ANGL)=389.859    |
 | E(IMPR)=98.365     E(VDW )=20.502     E(CDIH)=33.434     E(NOE )=17.845     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1642.441        E(kin)=781.081       temperature=974.121    |
 | Etotal =861.360    grad(E)=68.165     E(BOND)=294.348    E(ANGL)=397.418    |
 | E(IMPR)=88.069     E(VDW )=21.038     E(CDIH)=34.486     E(NOE )=26.001     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1620.286        E(kin)=838.222       temperature=1045.385   |
 | Etotal =782.064    grad(E)=63.002     E(BOND)=249.712    E(ANGL)=379.281    |
 | E(IMPR)=73.433     E(VDW )=21.347     E(CDIH)=34.005     E(NOE )=24.286     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1615.662        E(kin)=807.515       temperature=1007.088   |
 | Etotal =808.146    grad(E)=65.711     E(BOND)=268.778    E(ANGL)=374.711    |
 | E(IMPR)=85.650     E(VDW )=21.827     E(CDIH)=42.227     E(NOE )=14.953     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1618.561        E(kin)=818.625       temperature=1020.944   |
 | Etotal =799.935    grad(E)=65.056     E(BOND)=270.227    E(ANGL)=369.556    |
 | E(IMPR)=75.548     E(VDW )=21.805     E(CDIH)=39.030     E(NOE )=23.769     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1618.589        E(kin)=852.821       temperature=1063.591   |
 | Etotal =765.768    grad(E)=65.046     E(BOND)=267.477    E(ANGL)=359.339    |
 | E(IMPR)=67.793     E(VDW )=22.640     E(CDIH)=35.642     E(NOE )=12.877     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1622.601        E(kin)=746.418       temperature=930.891    |
 | Etotal =876.183    grad(E)=70.734     E(BOND)=307.758    E(ANGL)=407.635    |
 | E(IMPR)=86.579     E(VDW )=23.803     E(CDIH)=36.227     E(NOE )=14.180     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1619.864        E(kin)=838.244       temperature=1045.412   |
 | Etotal =781.619    grad(E)=64.726     E(BOND)=250.741    E(ANGL)=363.212    |
 | E(IMPR)=84.921     E(VDW )=24.745     E(CDIH)=35.306     E(NOE )=22.695     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1614.823        E(kin)=825.269       temperature=1029.230   |
 | Etotal =789.554    grad(E)=66.558     E(BOND)=264.516    E(ANGL)=369.278    |
 | E(IMPR)=73.583     E(VDW )=25.361     E(CDIH)=35.099     E(NOE )=21.716     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1632.502        E(kin)=810.883       temperature=1011.289   |
 | Etotal =821.619    grad(E)=67.124     E(BOND)=309.675    E(ANGL)=340.093    |
 | E(IMPR)=87.766     E(VDW )=26.870     E(CDIH)=39.517     E(NOE )=17.698     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1641.515        E(kin)=825.444       temperature=1029.448   |
 | Etotal =816.071    grad(E)=67.269     E(BOND)=262.532    E(ANGL)=407.132    |
 | E(IMPR)=76.330     E(VDW )=26.364     E(CDIH)=30.716     E(NOE )=12.998     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1632.614        E(kin)=803.000       temperature=1001.457   |
 | Etotal =829.614    grad(E)=67.416     E(BOND)=295.525    E(ANGL)=388.763    |
 | E(IMPR)=74.074     E(VDW )=25.020     E(CDIH)=33.467     E(NOE )=12.765     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1626.973        E(kin)=820.018       temperature=1022.681   |
 | Etotal =806.955    grad(E)=66.779     E(BOND)=275.546    E(ANGL)=387.403    |
 | E(IMPR)=77.232     E(VDW )=23.381     E(CDIH)=29.995     E(NOE )=13.399     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1621.288        E(kin)=809.959       temperature=1010.136   |
 | Etotal =811.329    grad(E)=69.026     E(BOND)=276.932    E(ANGL)=384.433    |
 | E(IMPR)=80.868     E(VDW )=21.504     E(CDIH)=31.403     E(NOE )=16.189     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1599.364        E(kin)=777.210       temperature=969.293    |
 | Etotal =822.155    grad(E)=66.955     E(BOND)=293.124    E(ANGL)=364.915    |
 | E(IMPR)=95.179     E(VDW )=19.885     E(CDIH)=31.349     E(NOE )=17.703     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1637.841        E(kin)=813.490       temperature=1014.540   |
 | Etotal =824.350    grad(E)=68.954     E(BOND)=281.817    E(ANGL)=391.302    |
 | E(IMPR)=74.401     E(VDW )=20.702     E(CDIH)=32.644     E(NOE )=23.484     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1623.223        E(kin)=857.936       temperature=1069.970   |
 | Etotal =765.287    grad(E)=65.299     E(BOND)=283.711    E(ANGL)=337.390    |
 | E(IMPR)=69.348     E(VDW )=19.150     E(CDIH)=38.887     E(NOE )=16.801     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1628.625        E(kin)=812.005       temperature=1012.688   |
 | Etotal =816.620    grad(E)=65.489     E(BOND)=268.274    E(ANGL)=407.899    |
 | E(IMPR)=66.607     E(VDW )=20.439     E(CDIH)=37.224     E(NOE )=16.178     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1632.834        E(kin)=813.994       temperature=1015.168   |
 | Etotal =818.841    grad(E)=66.311     E(BOND)=251.020    E(ANGL)=402.303    |
 | E(IMPR)=88.352     E(VDW )=19.569     E(CDIH)=34.684     E(NOE )=22.914     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1620.721        E(kin)=838.392       temperature=1045.597   |
 | Etotal =782.329    grad(E)=64.756     E(BOND)=298.136    E(ANGL)=316.873    |
 | E(IMPR)=85.927     E(VDW )=19.206     E(CDIH)=43.959     E(NOE )=18.227     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1608.439        E(kin)=819.404       temperature=1021.916   |
 | Etotal =789.035    grad(E)=65.814     E(BOND)=264.002    E(ANGL)=381.679    |
 | E(IMPR)=64.018     E(VDW )=18.502     E(CDIH)=43.404     E(NOE )=17.431     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1619.303        E(kin)=805.134       temperature=1004.119   |
 | Etotal =814.169    grad(E)=69.786     E(BOND)=299.248    E(ANGL)=350.105    |
 | E(IMPR)=84.301     E(VDW )=18.668     E(CDIH)=43.502     E(NOE )=18.344     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1614.368        E(kin)=868.855       temperature=1083.588   |
 | Etotal =745.513    grad(E)=63.869     E(BOND)=285.331    E(ANGL)=303.342    |
 | E(IMPR)=76.154     E(VDW )=21.877     E(CDIH)=42.714     E(NOE )=16.095     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1627.873        E(kin)=817.275       temperature=1019.261   |
 | Etotal =810.597    grad(E)=66.534     E(BOND)=296.731    E(ANGL)=357.030    |
 | E(IMPR)=89.939     E(VDW )=24.115     E(CDIH)=36.218     E(NOE )=6.565      |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1620.830        E(kin)=780.845       temperature=973.827    |
 | Etotal =839.985    grad(E)=65.491     E(BOND)=280.526    E(ANGL)=402.284    |
 | E(IMPR)=89.403     E(VDW )=24.955     E(CDIH)=36.206     E(NOE )=6.610      |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1647.703        E(kin)=836.921       temperature=1043.762   |
 | Etotal =810.782    grad(E)=64.953     E(BOND)=272.922    E(ANGL)=364.888    |
 | E(IMPR)=81.808     E(VDW )=26.393     E(CDIH)=40.591     E(NOE )=24.179     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1633.400        E(kin)=801.880       temperature=1000.061   |
 | Etotal =831.520    grad(E)=65.974     E(BOND)=299.684    E(ANGL)=392.043    |
 | E(IMPR)=70.558     E(VDW )=25.905     E(CDIH)=31.398     E(NOE )=11.931     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1658.787        E(kin)=799.710       temperature=997.354    |
 | Etotal =859.077    grad(E)=64.977     E(BOND)=246.162    E(ANGL)=424.309    |
 | E(IMPR)=100.313    E(VDW )=27.203     E(CDIH)=40.426     E(NOE )=20.663     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1628.757        E(kin)=833.554       temperature=1039.562   |
 | Etotal =795.203    grad(E)=62.833     E(BOND)=260.322    E(ANGL)=371.135    |
 | E(IMPR)=74.601     E(VDW )=28.215     E(CDIH)=37.062     E(NOE )=23.867     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1623.837        E(kin)=813.226       temperature=1014.211   |
 | Etotal =810.610    grad(E)=67.225     E(BOND)=264.657    E(ANGL)=393.224    |
 | E(IMPR)=73.651     E(VDW )=29.791     E(CDIH)=35.179     E(NOE )=14.108     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1644.448        E(kin)=760.496       temperature=948.448    |
 | Etotal =883.953    grad(E)=67.661     E(BOND)=275.557    E(ANGL)=424.093    |
 | E(IMPR)=90.240     E(VDW )=27.385     E(CDIH)=45.571     E(NOE )=21.107     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1629.187        E(kin)=817.470       temperature=1019.503   |
 | Etotal =811.717    grad(E)=69.890     E(BOND)=312.834    E(ANGL)=353.020    |
 | E(IMPR)=67.885     E(VDW )=25.189     E(CDIH)=41.332     E(NOE )=11.457     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1621.682        E(kin)=797.243       temperature=994.277    |
 | Etotal =824.439    grad(E)=69.668     E(BOND)=294.022    E(ANGL)=370.908    |
 | E(IMPR)=84.656     E(VDW )=22.671     E(CDIH)=35.924     E(NOE )=16.258     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1648.111        E(kin)=737.308       temperature=919.529    |
 | Etotal =910.804    grad(E)=70.187     E(BOND)=280.832    E(ANGL)=448.905    |
 | E(IMPR)=106.669    E(VDW )=20.546     E(CDIH)=39.143     E(NOE )=14.709     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1617.960        E(kin)=815.067       temperature=1016.507   |
 | Etotal =802.893    grad(E)=66.529     E(BOND)=278.997    E(ANGL)=356.194    |
 | E(IMPR)=91.230     E(VDW )=19.498     E(CDIH)=41.996     E(NOE )=14.979     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1600.084        E(kin)=786.162       temperature=980.458    |
 | Etotal =813.922    grad(E)=69.447     E(BOND)=298.939    E(ANGL)=353.818    |
 | E(IMPR)=102.767    E(VDW )=17.388     E(CDIH)=29.652     E(NOE )=11.358     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1588.982        E(kin)=787.732       temperature=982.416    |
 | Etotal =801.249    grad(E)=64.716     E(BOND)=239.859    E(ANGL)=410.727    |
 | E(IMPR)=91.503     E(VDW )=17.115     E(CDIH)=29.975     E(NOE )=12.069     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1599.181        E(kin)=790.206       temperature=985.501    |
 | Etotal =808.975    grad(E)=67.103     E(BOND)=304.843    E(ANGL)=375.665    |
 | E(IMPR)=68.684     E(VDW )=17.917     E(CDIH)=30.195     E(NOE )=11.671     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1608.923        E(kin)=823.786       temperature=1027.380   |
 | Etotal =785.137    grad(E)=66.468     E(BOND)=269.013    E(ANGL)=376.897    |
 | E(IMPR)=68.697     E(VDW )=19.052     E(CDIH)=29.437     E(NOE )=22.042     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1593.761        E(kin)=799.564       temperature=997.172    |
 | Etotal =794.197    grad(E)=68.313     E(BOND)=294.458    E(ANGL)=364.241    |
 | E(IMPR)=68.212     E(VDW )=21.128     E(CDIH)=25.628     E(NOE )=20.531     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1606.248        E(kin)=831.221       temperature=1036.653   |
 | Etotal =775.027    grad(E)=67.683     E(BOND)=275.001    E(ANGL)=355.159    |
 | E(IMPR)=77.027     E(VDW )=22.278     E(CDIH)=28.535     E(NOE )=17.027     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1594.379        E(kin)=845.612       temperature=1054.601   |
 | Etotal =748.767    grad(E)=62.769     E(BOND)=248.030    E(ANGL)=348.937    |
 | E(IMPR)=89.043     E(VDW )=22.348     E(CDIH)=27.907     E(NOE )=12.501     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1593.635        E(kin)=785.840       temperature=980.056    |
 | Etotal =807.796    grad(E)=68.420     E(BOND)=277.108    E(ANGL)=371.641    |
 | E(IMPR)=99.157     E(VDW )=22.106     E(CDIH)=24.363     E(NOE )=13.420     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1567.011        E(kin)=802.388       temperature=1000.694   |
 | Etotal =764.624    grad(E)=65.679     E(BOND)=260.665    E(ANGL)=349.822    |
 | E(IMPR)=98.537     E(VDW )=19.486     E(CDIH)=20.266     E(NOE )=15.848     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1597.061        E(kin)=763.912       temperature=952.709    |
 | Etotal =833.149    grad(E)=69.137     E(BOND)=284.320    E(ANGL)=401.879    |
 | E(IMPR)=85.930     E(VDW )=19.345     E(CDIH)=26.629     E(NOE )=15.045     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1585.340        E(kin)=782.046       temperature=975.325    |
 | Etotal =803.294    grad(E)=68.705     E(BOND)=304.953    E(ANGL)=361.624    |
 | E(IMPR)=88.666     E(VDW )=20.719     E(CDIH)=17.956     E(NOE )=9.374      |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1599.856        E(kin)=774.818       temperature=966.311    |
 | Etotal =825.038    grad(E)=70.622     E(BOND)=283.801    E(ANGL)=400.689    |
 | E(IMPR)=77.423     E(VDW )=19.204     E(CDIH)=25.632     E(NOE )=18.289     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1586.803        E(kin)=804.177       temperature=1002.926   |
 | Etotal =782.625    grad(E)=68.093     E(BOND)=286.567    E(ANGL)=336.842    |
 | E(IMPR)=94.728     E(VDW )=18.784     E(CDIH)=24.076     E(NOE )=21.628     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1593.187        E(kin)=783.354       temperature=976.956    |
 | Etotal =809.833    grad(E)=70.460     E(BOND)=296.226    E(ANGL)=368.829    |
 | E(IMPR)=89.668     E(VDW )=20.395     E(CDIH)=28.144     E(NOE )=6.570      |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1595.489        E(kin)=820.997       temperature=1023.902   |
 | Etotal =774.493    grad(E)=67.051     E(BOND)=264.195    E(ANGL)=367.411    |
 | E(IMPR)=72.719     E(VDW )=19.612     E(CDIH)=30.184     E(NOE )=20.371     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1593.276        E(kin)=781.744       temperature=974.948    |
 | Etotal =811.531    grad(E)=66.272     E(BOND)=275.684    E(ANGL)=373.469    |
 | E(IMPR)=101.606    E(VDW )=17.423     E(CDIH)=31.880     E(NOE )=11.468     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1596.781        E(kin)=797.428       temperature=994.508    |
 | Etotal =799.354    grad(E)=67.493     E(BOND)=282.219    E(ANGL)=366.655    |
 | E(IMPR)=81.844     E(VDW )=17.971     E(CDIH)=30.824     E(NOE )=19.841     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1597.252        E(kin)=820.019       temperature=1022.682   |
 | Etotal =777.233    grad(E)=65.457     E(BOND)=294.882    E(ANGL)=335.386    |
 | E(IMPR)=84.757     E(VDW )=16.872     E(CDIH)=33.942     E(NOE )=11.394     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1581.472        E(kin)=789.354       temperature=984.439    |
 | Etotal =792.118    grad(E)=67.385     E(BOND)=237.120    E(ANGL)=396.135    |
 | E(IMPR)=95.907     E(VDW )=16.997     E(CDIH)=32.754     E(NOE )=13.204     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1601.595        E(kin)=732.560       temperature=913.609    |
 | Etotal =869.035    grad(E)=68.587     E(BOND)=300.389    E(ANGL)=431.764    |
 | E(IMPR)=75.257     E(VDW )=17.738     E(CDIH)=25.252     E(NOE )=18.635     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1586.354        E(kin)=821.724       temperature=1024.808   |
 | Etotal =764.630    grad(E)=65.568     E(BOND)=235.947    E(ANGL)=393.739    |
 | E(IMPR)=82.038     E(VDW )=15.818     E(CDIH)=21.015     E(NOE )=16.074     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1602.141        E(kin)=760.763       temperature=948.781    |
 | Etotal =841.379    grad(E)=72.711     E(BOND)=306.835    E(ANGL)=372.128    |
 | E(IMPR)=98.591     E(VDW )=14.747     E(CDIH)=23.169     E(NOE )=25.909     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1590.744        E(kin)=809.563       temperature=1009.642   |
 | Etotal =781.181    grad(E)=67.941     E(BOND)=276.377    E(ANGL)=370.728    |
 | E(IMPR)=83.365     E(VDW )=14.100     E(CDIH)=16.397     E(NOE )=20.213     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1608.937        E(kin)=835.663       temperature=1042.192   |
 | Etotal =773.274    grad(E)=67.217     E(BOND)=301.970    E(ANGL)=352.035    |
 | E(IMPR)=69.238     E(VDW )=15.292     E(CDIH)=15.091     E(NOE )=19.648     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1601.244        E(kin)=791.783       temperature=987.467    |
 | Etotal =809.462    grad(E)=69.060     E(BOND)=327.985    E(ANGL)=333.524    |
 | E(IMPR)=102.431    E(VDW )=15.272     E(CDIH)=13.501     E(NOE )=16.749     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1554.832        E(kin)=851.434       temperature=1061.862   |
 | Etotal =703.398    grad(E)=62.358     E(BOND)=241.339    E(ANGL)=326.561    |
 | E(IMPR)=95.643     E(VDW )=15.661     E(CDIH)=13.397     E(NOE )=10.797     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1615.177        E(kin)=761.164       temperature=949.282    |
 | Etotal =854.012    grad(E)=70.540     E(BOND)=302.555    E(ANGL)=420.516    |
 | E(IMPR)=73.047     E(VDW )=18.159     E(CDIH)=18.860     E(NOE )=20.876     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1586.155        E(kin)=836.300       temperature=1042.987   |
 | Etotal =749.855    grad(E)=65.353     E(BOND)=262.078    E(ANGL)=350.977    |
 | E(IMPR)=80.347     E(VDW )=21.375     E(CDIH)=17.070     E(NOE )=18.010     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1610.822        E(kin)=779.471       temperature=972.113    |
 | Etotal =831.351    grad(E)=69.143     E(BOND)=306.774    E(ANGL)=389.973    |
 | E(IMPR)=76.263     E(VDW )=22.152     E(CDIH)=22.152     E(NOE )=14.036     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1618.295        E(kin)=740.380       temperature=923.361    |
 | Etotal =877.915    grad(E)=71.955     E(BOND)=317.184    E(ANGL)=408.768    |
 | E(IMPR)=80.518     E(VDW )=22.443     E(CDIH)=27.856     E(NOE )=21.146     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1618.526        E(kin)=837.754       temperature=1044.800   |
 | Etotal =780.772    grad(E)=68.515     E(BOND)=289.178    E(ANGL)=341.426    |
 | E(IMPR)=86.906     E(VDW )=23.649     E(CDIH)=21.820     E(NOE )=17.793     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1624.071        E(kin)=765.149       temperature=954.252    |
 | Etotal =858.922    grad(E)=73.536     E(BOND)=291.428    E(ANGL)=422.373    |
 | E(IMPR)=70.141     E(VDW )=22.263     E(CDIH)=26.185     E(NOE )=26.533     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1620.346        E(kin)=787.269       temperature=981.838    |
 | Etotal =833.077    grad(E)=68.542     E(BOND)=316.727    E(ANGL)=366.119    |
 | E(IMPR)=67.339     E(VDW )=22.149     E(CDIH)=28.927     E(NOE )=31.816     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1641.059        E(kin)=801.153       temperature=999.154    |
 | Etotal =839.906    grad(E)=69.514     E(BOND)=275.213    E(ANGL)=410.749    |
 | E(IMPR)=77.706     E(VDW )=21.448     E(CDIH)=30.674     E(NOE )=24.116     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1643.696        E(kin)=809.176       temperature=1009.160   |
 | Etotal =834.520    grad(E)=66.908     E(BOND)=273.211    E(ANGL)=387.289    |
 | E(IMPR)=92.508     E(VDW )=20.821     E(CDIH)=29.989     E(NOE )=30.702     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1659.324        E(kin)=801.786       temperature=999.943    |
 | Etotal =857.539    grad(E)=69.969     E(BOND)=281.074    E(ANGL)=430.408    |
 | E(IMPR)=73.123     E(VDW )=19.343     E(CDIH)=36.114     E(NOE )=17.477     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1648.124        E(kin)=835.661       temperature=1042.190   |
 | Etotal =812.464    grad(E)=70.279     E(BOND)=293.037    E(ANGL)=373.569    |
 | E(IMPR)=71.356     E(VDW )=18.983     E(CDIH)=36.769     E(NOE )=18.750     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1626.729        E(kin)=831.055       temperature=1036.446   |
 | Etotal =795.674    grad(E)=66.824     E(BOND)=244.511    E(ANGL)=395.422    |
 | E(IMPR)=92.312     E(VDW )=16.518     E(CDIH)=29.736     E(NOE )=17.175     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1629.379        E(kin)=840.629       temperature=1048.385   |
 | Etotal =788.750    grad(E)=63.974     E(BOND)=254.126    E(ANGL)=408.563    |
 | E(IMPR)=69.149     E(VDW )=15.802     E(CDIH)=27.843     E(NOE )=13.267     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1608.453        E(kin)=796.117       temperature=992.874    |
 | Etotal =812.335    grad(E)=67.451     E(BOND)=264.771    E(ANGL)=366.826    |
 | E(IMPR)=94.840     E(VDW )=16.109     E(CDIH)=24.785     E(NOE )=45.003     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1626.799        E(kin)=824.829       temperature=1028.681   |
 | Etotal =801.970    grad(E)=66.731     E(BOND)=258.924    E(ANGL)=392.325    |
 | E(IMPR)=57.780     E(VDW )=16.895     E(CDIH)=35.298     E(NOE )=40.749     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1619.199        E(kin)=771.827       temperature=962.580    |
 | Etotal =847.372    grad(E)=70.095     E(BOND)=288.710    E(ANGL)=412.235    |
 | E(IMPR)=87.245     E(VDW )=17.308     E(CDIH)=19.429     E(NOE )=22.446     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1635.450        E(kin)=819.847       temperature=1022.468   |
 | Etotal =815.603    grad(E)=65.056     E(BOND)=248.311    E(ANGL)=430.507    |
 | E(IMPR)=74.847     E(VDW )=19.590     E(CDIH)=25.907     E(NOE )=16.441     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1645.444        E(kin)=858.484       temperature=1070.654   |
 | Etotal =786.959    grad(E)=66.012     E(BOND)=276.888    E(ANGL)=359.482    |
 | E(IMPR)=80.743     E(VDW )=18.622     E(CDIH)=24.780     E(NOE )=26.445     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1629.866        E(kin)=825.757       temperature=1029.839   |
 | Etotal =804.109    grad(E)=66.470     E(BOND)=275.395    E(ANGL)=387.059    |
 | E(IMPR)=81.365     E(VDW )=18.678     E(CDIH)=18.677     E(NOE )=22.935     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1625.029        E(kin)=782.839       temperature=976.313    |
 | Etotal =842.190    grad(E)=70.151     E(BOND)=285.301    E(ANGL)=426.221    |
 | E(IMPR)=62.657     E(VDW )=20.684     E(CDIH)=13.889     E(NOE )=33.439     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1641.104        E(kin)=814.735       temperature=1016.092   |
 | Etotal =826.370    grad(E)=68.610     E(BOND)=285.870    E(ANGL)=376.581    |
 | E(IMPR)=76.904     E(VDW )=21.109     E(CDIH)=26.498     E(NOE )=39.408     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1612.214        E(kin)=811.259       temperature=1011.758   |
 | Etotal =800.955    grad(E)=66.839     E(BOND)=285.508    E(ANGL)=375.858    |
 | E(IMPR)=69.950     E(VDW )=21.665     E(CDIH)=16.114     E(NOE )=31.860     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1627.122        E(kin)=852.894       temperature=1063.682   |
 | Etotal =774.228    grad(E)=66.108     E(BOND)=260.751    E(ANGL)=367.868    |
 | E(IMPR)=76.934     E(VDW )=21.689     E(CDIH)=20.960     E(NOE )=26.025     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1618.255        E(kin)=797.818       temperature=994.995    |
 | Etotal =820.437    grad(E)=66.908     E(BOND)=282.420    E(ANGL)=372.077    |
 | E(IMPR)=95.727     E(VDW )=21.048     E(CDIH)=27.556     E(NOE )=21.609     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1621.151        E(kin)=808.978       temperature=1008.912   |
 | Etotal =812.174    grad(E)=68.059     E(BOND)=303.094    E(ANGL)=366.552    |
 | E(IMPR)=67.337     E(VDW )=22.432     E(CDIH)=28.879     E(NOE )=23.881     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1627.029        E(kin)=816.372       temperature=1018.134   |
 | Etotal =810.658    grad(E)=66.075     E(BOND)=278.572    E(ANGL)=385.496    |
 | E(IMPR)=84.730     E(VDW )=25.247     E(CDIH)=15.178     E(NOE )=21.434     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1606.498        E(kin)=781.553       temperature=974.710    |
 | Etotal =824.944    grad(E)=67.933     E(BOND)=294.012    E(ANGL)=382.791    |
 | E(IMPR)=74.782     E(VDW )=25.661     E(CDIH)=21.018     E(NOE )=26.680     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1626.149        E(kin)=819.586       temperature=1022.143   |
 | Etotal =806.563    grad(E)=67.294     E(BOND)=294.228    E(ANGL)=372.027    |
 | E(IMPR)=69.220     E(VDW )=26.538     E(CDIH)=20.720     E(NOE )=23.829     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1617.614        E(kin)=778.490       temperature=970.889    |
 | Etotal =839.124    grad(E)=70.068     E(BOND)=307.084    E(ANGL)=385.769    |
 | E(IMPR)=82.300     E(VDW )=27.621     E(CDIH)=11.002     E(NOE )=25.347     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1623.084        E(kin)=832.995       temperature=1038.865   |
 | Etotal =790.089    grad(E)=68.756     E(BOND)=256.406    E(ANGL)=389.927    |
 | E(IMPR)=79.333     E(VDW )=26.971     E(CDIH)=13.598     E(NOE )=23.853     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1597.908        E(kin)=788.170       temperature=982.962    |
 | Etotal =809.738    grad(E)=66.496     E(BOND)=278.679    E(ANGL)=404.754    |
 | E(IMPR)=66.643     E(VDW )=27.269     E(CDIH)=15.394     E(NOE )=17.000     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1643.937        E(kin)=820.235       temperature=1022.952   |
 | Etotal =823.702    grad(E)=69.565     E(BOND)=309.867    E(ANGL)=381.885    |
 | E(IMPR)=75.285     E(VDW )=25.842     E(CDIH)=14.865     E(NOE )=15.959     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1586.712        E(kin)=778.293       temperature=970.644    |
 | Etotal =808.419    grad(E)=66.560     E(BOND)=317.789    E(ANGL)=363.951    |
 | E(IMPR)=74.171     E(VDW )=23.630     E(CDIH)=16.533     E(NOE )=12.345     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1607.320        E(kin)=792.974       temperature=988.954    |
 | Etotal =814.346    grad(E)=69.006     E(BOND)=264.804    E(ANGL)=412.167    |
 | E(IMPR)=74.790     E(VDW )=20.744     E(CDIH)=16.071     E(NOE )=25.769     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1584.429        E(kin)=807.356       temperature=1006.890   |
 | Etotal =777.073    grad(E)=67.472     E(BOND)=282.586    E(ANGL)=374.043    |
 | E(IMPR)=65.035     E(VDW )=20.322     E(CDIH)=14.436     E(NOE )=20.650     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1616.470        E(kin)=793.689       temperature=989.845    |
 | Etotal =822.781    grad(E)=71.164     E(BOND)=289.826    E(ANGL)=389.411    |
 | E(IMPR)=94.390     E(VDW )=20.512     E(CDIH)=17.506     E(NOE )=11.137     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1581.325        E(kin)=832.296       temperature=1037.994   |
 | Etotal =749.029    grad(E)=64.269     E(BOND)=253.883    E(ANGL)=366.110    |
 | E(IMPR)=67.707     E(VDW )=20.720     E(CDIH)=17.533     E(NOE )=23.077     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1602.916        E(kin)=813.305       temperature=1014.310   |
 | Etotal =789.610    grad(E)=64.654     E(BOND)=276.495    E(ANGL)=376.751    |
 | E(IMPR)=74.668     E(VDW )=21.931     E(CDIH)=14.424     E(NOE )=25.341     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1627.823        E(kin)=825.028       temperature=1028.929   |
 | Etotal =802.795    grad(E)=70.246     E(BOND)=257.453    E(ANGL)=419.355    |
 | E(IMPR)=57.526     E(VDW )=22.014     E(CDIH)=25.623     E(NOE )=20.823     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1620.110        E(kin)=781.676       temperature=974.863    |
 | Etotal =838.434    grad(E)=71.809     E(BOND)=349.323    E(ANGL)=341.517    |
 | E(IMPR)=78.253     E(VDW )=23.542     E(CDIH)=28.357     E(NOE )=17.441     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1601.013        E(kin)=834.696       temperature=1040.986   |
 | Etotal =766.318    grad(E)=67.946     E(BOND)=287.082    E(ANGL)=336.176    |
 | E(IMPR)=75.521     E(VDW )=22.426     E(CDIH)=22.704     E(NOE )=22.408     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1619.902        E(kin)=809.797       temperature=1009.934   |
 | Etotal =810.105    grad(E)=67.416     E(BOND)=281.205    E(ANGL)=388.199    |
 | E(IMPR)=77.951     E(VDW )=19.936     E(CDIH)=21.064     E(NOE )=21.751     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1601.551        E(kin)=834.481       temperature=1040.719   |
 | Etotal =767.070    grad(E)=66.794     E(BOND)=284.236    E(ANGL)=363.296    |
 | E(IMPR)=62.260     E(VDW )=18.761     E(CDIH)=20.398     E(NOE )=18.118     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1615.511        E(kin)=799.318       temperature=996.865    |
 | Etotal =816.193    grad(E)=69.107     E(BOND)=242.736    E(ANGL)=437.616    |
 | E(IMPR)=89.124     E(VDW )=18.098     E(CDIH)=16.372     E(NOE )=12.247     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1615.351        E(kin)=818.993       temperature=1021.403   |
 | Etotal =796.358    grad(E)=66.776     E(BOND)=283.656    E(ANGL)=359.420    |
 | E(IMPR)=94.396     E(VDW )=17.038     E(CDIH)=15.855     E(NOE )=25.994     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1612.620        E(kin)=809.155       temperature=1009.134   |
 | Etotal =803.465    grad(E)=69.678     E(BOND)=298.273    E(ANGL)=372.127    |
 | E(IMPR)=83.150     E(VDW )=20.525     E(CDIH)=15.701     E(NOE )=13.689     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1600.279        E(kin)=788.490       temperature=983.361    |
 | Etotal =811.789    grad(E)=69.629     E(BOND)=280.068    E(ANGL)=393.330    |
 | E(IMPR)=85.742     E(VDW )=19.618     E(CDIH)=19.617     E(NOE )=13.412     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1614.760        E(kin)=775.398       temperature=967.034    |
 | Etotal =839.362    grad(E)=68.519     E(BOND)=309.921    E(ANGL)=381.710    |
 | E(IMPR)=79.202     E(VDW )=21.923     E(CDIH)=20.799     E(NOE )=25.808     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1641.331        E(kin)=834.915       temperature=1041.260   |
 | Etotal =806.417    grad(E)=65.905     E(BOND)=242.147    E(ANGL)=410.076    |
 | E(IMPR)=80.017     E(VDW )=22.305     E(CDIH)=25.906     E(NOE )=25.966     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1612.745        E(kin)=789.000       temperature=983.998    |
 | Etotal =823.745    grad(E)=69.371     E(BOND)=264.689    E(ANGL)=403.202    |
 | E(IMPR)=85.463     E(VDW )=24.091     E(CDIH)=26.509     E(NOE )=19.790     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1598.914        E(kin)=822.287       temperature=1025.511   |
 | Etotal =776.626    grad(E)=65.448     E(BOND)=274.485    E(ANGL)=362.778    |
 | E(IMPR)=78.337     E(VDW )=24.478     E(CDIH)=18.405     E(NOE )=18.143     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1608.996        E(kin)=856.838       temperature=1068.601   |
 | Etotal =752.158    grad(E)=65.312     E(BOND)=280.523    E(ANGL)=329.013    |
 | E(IMPR)=75.207     E(VDW )=23.547     E(CDIH)=20.246     E(NOE )=23.622     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1607.665        E(kin)=779.574       temperature=972.242    |
 | Etotal =828.091    grad(E)=68.250     E(BOND)=296.602    E(ANGL)=397.876    |
 | E(IMPR)=68.301     E(VDW )=24.195     E(CDIH)=19.784     E(NOE )=21.333     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1625.956        E(kin)=807.350       temperature=1006.882   |
 | Etotal =818.606    grad(E)=68.107     E(BOND)=279.243    E(ANGL)=372.865    |
 | E(IMPR)=85.931     E(VDW )=24.688     E(CDIH)=22.578     E(NOE )=33.302     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1619.475        E(kin)=745.354       temperature=929.564    |
 | Etotal =874.121    grad(E)=69.300     E(BOND)=282.433    E(ANGL)=427.323    |
 | E(IMPR)=92.670     E(VDW )=23.908     E(CDIH)=25.194     E(NOE )=22.593     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1621.577        E(kin)=781.396       temperature=974.514    |
 | Etotal =840.181    grad(E)=69.274     E(BOND)=330.032    E(ANGL)=351.051    |
 | E(IMPR)=80.753     E(VDW )=24.016     E(CDIH)=27.508     E(NOE )=26.820     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1626.988        E(kin)=795.450       temperature=992.041    |
 | Etotal =831.539    grad(E)=69.316     E(BOND)=294.130    E(ANGL)=360.971    |
 | E(IMPR)=103.043    E(VDW )=24.760     E(CDIH)=20.286     E(NOE )=28.349     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1598.946        E(kin)=832.152       temperature=1037.814   |
 | Etotal =766.793    grad(E)=65.782     E(BOND)=284.040    E(ANGL)=327.168    |
 | E(IMPR)=96.985     E(VDW )=23.281     E(CDIH)=16.825     E(NOE )=18.494     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1598.624        E(kin)=818.412       temperature=1020.678   |
 | Etotal =780.212    grad(E)=67.412     E(BOND)=298.522    E(ANGL)=353.583    |
 | E(IMPR)=80.162     E(VDW )=23.789     E(CDIH)=16.515     E(NOE )=7.641      |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2868.668        E(kin)=823.593       temperature=1027.140   |
 | Etotal =2045.075   grad(E)=163.864    E(BOND)=261.709    E(ANGL)=903.558    |
 | E(IMPR)=819.640    E(VDW )=23.150     E(CDIH)=18.028     E(NOE )=18.990     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1811.204        E(kin)=832.351       temperature=1038.062   |
 | Etotal =978.853    grad(E)=107.858    E(BOND)=286.314    E(ANGL)=408.784    |
 | E(IMPR)=197.685    E(VDW )=23.158     E(CDIH)=27.969     E(NOE )=34.943     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1742.067        E(kin)=791.129       temperature=986.653    |
 | Etotal =950.938    grad(E)=110.796    E(BOND)=344.067    E(ANGL)=376.601    |
 | E(IMPR)=159.870    E(VDW )=22.127     E(CDIH)=25.257     E(NOE )=23.016     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1729.448        E(kin)=727.535       temperature=907.341    |
 | Etotal =1001.913   grad(E)=109.212    E(BOND)=302.129    E(ANGL)=438.881    |
 | E(IMPR)=198.867    E(VDW )=21.298     E(CDIH)=19.715     E(NOE )=21.023     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1729.083        E(kin)=855.706       temperature=1067.189   |
 | Etotal =873.377    grad(E)=102.677    E(BOND)=296.146    E(ANGL)=390.152    |
 | E(IMPR)=120.008    E(VDW )=19.781     E(CDIH)=19.977     E(NOE )=27.313     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1715.717        E(kin)=814.312       temperature=1015.565   |
 | Etotal =901.405    grad(E)=102.032    E(BOND)=300.295    E(ANGL)=393.003    |
 | E(IMPR)=150.678    E(VDW )=18.961     E(CDIH)=16.435     E(NOE )=22.034     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1739.257        E(kin)=740.909       temperature=924.020    |
 | Etotal =998.349    grad(E)=108.744    E(BOND)=289.566    E(ANGL)=442.554    |
 | E(IMPR)=194.654    E(VDW )=18.395     E(CDIH)=26.212     E(NOE )=26.970     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1729.189        E(kin)=814.282       temperature=1015.528   |
 | Etotal =914.907    grad(E)=106.910    E(BOND)=287.534    E(ANGL)=422.226    |
 | E(IMPR)=138.378    E(VDW )=18.993     E(CDIH)=27.529     E(NOE )=20.246     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1713.618        E(kin)=819.456       temperature=1021.980   |
 | Etotal =894.163    grad(E)=98.777     E(BOND)=271.179    E(ANGL)=428.600    |
 | E(IMPR)=139.302    E(VDW )=17.816     E(CDIH)=19.356     E(NOE )=17.910     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1716.669        E(kin)=821.911       temperature=1025.041   |
 | Etotal =894.758    grad(E)=99.848     E(BOND)=261.387    E(ANGL)=430.287    |
 | E(IMPR)=143.672    E(VDW )=16.871     E(CDIH)=18.821     E(NOE )=23.720     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1705.346        E(kin)=810.687       temperature=1011.043   |
 | Etotal =894.660    grad(E)=100.576    E(BOND)=308.343    E(ANGL)=420.700    |
 | E(IMPR)=117.290    E(VDW )=17.784     E(CDIH)=16.805     E(NOE )=13.737     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1734.856        E(kin)=792.166       temperature=987.946    |
 | Etotal =942.690    grad(E)=105.462    E(BOND)=294.141    E(ANGL)=453.565    |
 | E(IMPR)=129.181    E(VDW )=17.279     E(CDIH)=16.104     E(NOE )=32.419     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1697.521        E(kin)=786.489       temperature=980.866    |
 | Etotal =911.032    grad(E)=102.008    E(BOND)=343.284    E(ANGL)=390.107    |
 | E(IMPR)=113.774    E(VDW )=18.193     E(CDIH)=21.921     E(NOE )=23.754     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1709.087        E(kin)=811.770       temperature=1012.394   |
 | Etotal =897.318    grad(E)=104.239    E(BOND)=271.432    E(ANGL)=435.035    |
 | E(IMPR)=141.905    E(VDW )=16.984     E(CDIH)=15.425     E(NOE )=16.536     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1682.498        E(kin)=825.406       temperature=1029.401   |
 | Etotal =857.092    grad(E)=100.642    E(BOND)=288.313    E(ANGL)=380.328    |
 | E(IMPR)=137.650    E(VDW )=17.270     E(CDIH)=15.166     E(NOE )=18.365     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1699.346        E(kin)=812.056       temperature=1012.751   |
 | Etotal =887.290    grad(E)=97.618     E(BOND)=258.935    E(ANGL)=452.214    |
 | E(IMPR)=122.037    E(VDW )=17.065     E(CDIH)=16.209     E(NOE )=20.829     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1699.979        E(kin)=807.619       temperature=1007.218   |
 | Etotal =892.360    grad(E)=96.276     E(BOND)=297.973    E(ANGL)=415.199    |
 | E(IMPR)=115.151    E(VDW )=16.490     E(CDIH)=17.983     E(NOE )=29.565     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1695.198        E(kin)=821.291       temperature=1024.269   |
 | Etotal =873.907    grad(E)=98.949     E(BOND)=291.857    E(ANGL)=403.378    |
 | E(IMPR)=121.136    E(VDW )=16.029     E(CDIH)=22.497     E(NOE )=19.009     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1698.735        E(kin)=838.415       temperature=1045.624   |
 | Etotal =860.320    grad(E)=92.001     E(BOND)=267.183    E(ANGL)=400.095    |
 | E(IMPR)=124.063    E(VDW )=15.489     E(CDIH)=19.977     E(NOE )=33.515     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1686.870        E(kin)=827.210       temperature=1031.651   |
 | Etotal =859.659    grad(E)=95.019     E(BOND)=289.486    E(ANGL)=411.870    |
 | E(IMPR)=98.539     E(VDW )=16.280     E(CDIH)=19.488     E(NOE )=23.996     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1706.066        E(kin)=775.844       temperature=967.590    |
 | Etotal =930.222    grad(E)=99.955     E(BOND)=294.576    E(ANGL)=452.378    |
 | E(IMPR)=117.635    E(VDW )=16.423     E(CDIH)=17.344     E(NOE )=31.866     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1717.549        E(kin)=760.370       temperature=948.291    |
 | Etotal =957.180    grad(E)=101.345    E(BOND)=248.363    E(ANGL)=524.520    |
 | E(IMPR)=129.189    E(VDW )=16.765     E(CDIH)=18.634     E(NOE )=19.708     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1710.686        E(kin)=834.587       temperature=1040.851   |
 | Etotal =876.099    grad(E)=101.186    E(BOND)=282.592    E(ANGL)=421.348    |
 | E(IMPR)=112.962    E(VDW )=15.616     E(CDIH)=18.752     E(NOE )=24.829     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1715.359        E(kin)=801.726       temperature=999.869    |
 | Etotal =913.632    grad(E)=99.320     E(BOND)=304.968    E(ANGL)=400.781    |
 | E(IMPR)=139.359    E(VDW )=13.554     E(CDIH)=17.419     E(NOE )=37.551     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1727.552        E(kin)=793.445       temperature=989.541    |
 | Etotal =934.107    grad(E)=101.214    E(BOND)=279.358    E(ANGL)=446.849    |
 | E(IMPR)=127.112    E(VDW )=13.448     E(CDIH)=21.698     E(NOE )=45.641     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1700.996        E(kin)=780.673       temperature=973.613    |
 | Etotal =920.323    grad(E)=98.519     E(BOND)=357.330    E(ANGL)=385.478    |
 | E(IMPR)=110.613    E(VDW )=14.035     E(CDIH)=27.771     E(NOE )=25.095     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1704.996        E(kin)=814.569       temperature=1015.886   |
 | Etotal =890.426    grad(E)=96.772     E(BOND)=274.234    E(ANGL)=419.160    |
 | E(IMPR)=131.131    E(VDW )=13.436     E(CDIH)=31.413     E(NOE )=21.053     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1693.532        E(kin)=788.378       temperature=983.221    |
 | Etotal =905.155    grad(E)=97.744     E(BOND)=319.951    E(ANGL)=429.151    |
 | E(IMPR)=98.532     E(VDW )=14.744     E(CDIH)=27.336     E(NOE )=15.441     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1708.812        E(kin)=807.865       temperature=1007.525   |
 | Etotal =900.947    grad(E)=100.181    E(BOND)=290.457    E(ANGL)=391.968    |
 | E(IMPR)=141.963    E(VDW )=15.178     E(CDIH)=33.451     E(NOE )=27.930     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1713.049        E(kin)=766.328       temperature=955.722    |
 | Etotal =946.721    grad(E)=102.877    E(BOND)=306.386    E(ANGL)=459.200    |
 | E(IMPR)=113.303    E(VDW )=16.911     E(CDIH)=32.058     E(NOE )=18.864     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1725.499        E(kin)=772.033       temperature=962.837    |
 | Etotal =953.466    grad(E)=104.712    E(BOND)=310.385    E(ANGL)=459.560    |
 | E(IMPR)=120.636    E(VDW )=15.104     E(CDIH)=19.421     E(NOE )=28.359     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1708.683        E(kin)=840.422       temperature=1048.128   |
 | Etotal =868.261    grad(E)=97.102     E(BOND)=301.177    E(ANGL)=369.274    |
 | E(IMPR)=125.487    E(VDW )=14.222     E(CDIH)=20.233     E(NOE )=37.869     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1708.553        E(kin)=811.669       temperature=1012.268   |
 | Etotal =896.884    grad(E)=95.711     E(BOND)=319.964    E(ANGL)=393.207    |
 | E(IMPR)=120.945    E(VDW )=14.105     E(CDIH)=26.929     E(NOE )=21.735     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1722.875        E(kin)=781.880       temperature=975.117    |
 | Etotal =940.995    grad(E)=102.374    E(BOND)=332.133    E(ANGL)=413.767    |
 | E(IMPR)=131.760    E(VDW )=13.405     E(CDIH)=25.937     E(NOE )=23.994     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1709.160        E(kin)=844.726       temperature=1053.496   |
 | Etotal =864.433    grad(E)=102.301    E(BOND)=273.123    E(ANGL)=394.322    |
 | E(IMPR)=136.344    E(VDW )=13.037     E(CDIH)=16.939     E(NOE )=30.669     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1708.385        E(kin)=777.982       temperature=970.256    |
 | Etotal =930.402    grad(E)=102.567    E(BOND)=347.513    E(ANGL)=422.095    |
 | E(IMPR)=105.080    E(VDW )=12.802     E(CDIH)=19.147     E(NOE )=23.766     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1707.129        E(kin)=810.628       temperature=1010.971   |
 | Etotal =896.500    grad(E)=102.664    E(BOND)=296.885    E(ANGL)=425.045    |
 | E(IMPR)=116.565    E(VDW )=13.804     E(CDIH)=13.453     E(NOE )=30.748     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1695.601        E(kin)=815.627       temperature=1017.205   |
 | Etotal =879.974    grad(E)=100.282    E(BOND)=288.699    E(ANGL)=414.236    |
 | E(IMPR)=132.506    E(VDW )=15.322     E(CDIH)=12.558     E(NOE )=16.653     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1702.238        E(kin)=815.566       temperature=1017.129   |
 | Etotal =886.672    grad(E)=96.104     E(BOND)=297.957    E(ANGL)=443.580    |
 | E(IMPR)=92.141     E(VDW )=15.711     E(CDIH)=14.978     E(NOE )=22.305     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1708.458        E(kin)=809.208       temperature=1009.200   |
 | Etotal =899.249    grad(E)=99.059     E(BOND)=325.088    E(ANGL)=415.916    |
 | E(IMPR)=111.220    E(VDW )=16.999     E(CDIH)=13.403     E(NOE )=16.624     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1696.102        E(kin)=819.415       temperature=1021.929   |
 | Etotal =876.688    grad(E)=96.082     E(BOND)=258.879    E(ANGL)=427.099    |
 | E(IMPR)=125.382    E(VDW )=18.238     E(CDIH)=22.944     E(NOE )=24.146     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1713.196        E(kin)=804.067       temperature=1002.788   |
 | Etotal =909.129    grad(E)=102.345    E(BOND)=308.336    E(ANGL)=419.853    |
 | E(IMPR)=113.303    E(VDW )=18.769     E(CDIH)=22.537     E(NOE )=26.331     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1728.213        E(kin)=766.728       temperature=956.220    |
 | Etotal =961.485    grad(E)=101.089    E(BOND)=324.124    E(ANGL)=449.015    |
 | E(IMPR)=130.921    E(VDW )=20.747     E(CDIH)=14.469     E(NOE )=22.209     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1731.079        E(kin)=795.532       temperature=992.143    |
 | Etotal =935.547    grad(E)=99.659     E(BOND)=306.691    E(ANGL)=404.606    |
 | E(IMPR)=167.028    E(VDW )=21.448     E(CDIH)=13.851     E(NOE )=21.924     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1709.008        E(kin)=839.613       temperature=1047.119   |
 | Etotal =869.395    grad(E)=97.833     E(BOND)=301.636    E(ANGL)=391.589    |
 | E(IMPR)=122.811    E(VDW )=21.215     E(CDIH)=20.284     E(NOE )=11.862     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1688.444        E(kin)=795.497       temperature=992.099    |
 | Etotal =892.947    grad(E)=98.164     E(BOND)=286.425    E(ANGL)=422.868    |
 | E(IMPR)=125.420    E(VDW )=19.381     E(CDIH)=20.008     E(NOE )=18.844     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1721.084        E(kin)=791.195       temperature=986.734    |
 | Etotal =929.889    grad(E)=102.539    E(BOND)=324.010    E(ANGL)=418.798    |
 | E(IMPR)=127.291    E(VDW )=18.502     E(CDIH)=16.421     E(NOE )=24.867     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1692.689        E(kin)=793.441       temperature=989.536    |
 | Etotal =899.248    grad(E)=99.738     E(BOND)=288.636    E(ANGL)=424.927    |
 | E(IMPR)=134.085    E(VDW )=17.205     E(CDIH)=21.000     E(NOE )=13.395     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1668.602        E(kin)=799.516       temperature=997.112    |
 | Etotal =869.086    grad(E)=95.466     E(BOND)=327.055    E(ANGL)=360.981    |
 | E(IMPR)=127.394    E(VDW )=17.242     E(CDIH)=15.521     E(NOE )=20.892     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1687.931        E(kin)=784.588       temperature=978.495    |
 | Etotal =903.343    grad(E)=101.514    E(BOND)=288.395    E(ANGL)=419.250    |
 | E(IMPR)=142.232    E(VDW )=16.653     E(CDIH)=10.338     E(NOE )=26.475     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1675.365        E(kin)=776.780       temperature=968.757    |
 | Etotal =898.586    grad(E)=99.344     E(BOND)=259.477    E(ANGL)=456.925    |
 | E(IMPR)=132.061    E(VDW )=16.940     E(CDIH)=11.522     E(NOE )=21.660     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1677.832        E(kin)=821.547       temperature=1024.588   |
 | Etotal =856.285    grad(E)=97.193     E(BOND)=265.855    E(ANGL)=400.607    |
 | E(IMPR)=127.760    E(VDW )=15.390     E(CDIH)=11.872     E(NOE )=34.800     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1689.401        E(kin)=833.820       temperature=1039.895   |
 | Etotal =855.581    grad(E)=92.648     E(BOND)=300.820    E(ANGL)=412.275    |
 | E(IMPR)=84.157     E(VDW )=14.943     E(CDIH)=13.888     E(NOE )=29.498     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1691.828        E(kin)=768.113       temperature=957.948    |
 | Etotal =923.715    grad(E)=100.490    E(BOND)=291.358    E(ANGL)=461.826    |
 | E(IMPR)=102.708    E(VDW )=16.043     E(CDIH)=16.407     E(NOE )=35.375     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1683.501        E(kin)=792.243       temperature=988.041    |
 | Etotal =891.258    grad(E)=95.924     E(BOND)=329.625    E(ANGL)=423.243    |
 | E(IMPR)=83.935     E(VDW )=17.285     E(CDIH)=17.324     E(NOE )=19.847     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1687.820        E(kin)=786.606       temperature=981.011    |
 | Etotal =901.215    grad(E)=100.546    E(BOND)=325.617    E(ANGL)=399.416    |
 | E(IMPR)=120.657    E(VDW )=16.093     E(CDIH)=15.665     E(NOE )=23.767     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1677.795        E(kin)=798.162       temperature=995.424    |
 | Etotal =879.633    grad(E)=102.111    E(BOND)=317.062    E(ANGL)=389.671    |
 | E(IMPR)=104.701    E(VDW )=16.349     E(CDIH)=19.246     E(NOE )=32.603     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1698.422        E(kin)=786.491       temperature=980.868    |
 | Etotal =911.932    grad(E)=99.666     E(BOND)=303.185    E(ANGL)=428.174    |
 | E(IMPR)=112.203    E(VDW )=16.000     E(CDIH)=20.099     E(NOE )=32.271     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1712.501        E(kin)=803.914       temperature=1002.597   |
 | Etotal =908.587    grad(E)=100.980    E(BOND)=332.281    E(ANGL)=405.723    |
 | E(IMPR)=103.325    E(VDW )=16.473     E(CDIH)=19.610     E(NOE )=31.174     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1714.873        E(kin)=789.512       temperature=984.636    |
 | Etotal =925.360    grad(E)=103.080    E(BOND)=343.332    E(ANGL)=420.069    |
 | E(IMPR)=104.213    E(VDW )=15.995     E(CDIH)=17.596     E(NOE )=24.155     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1667.660        E(kin)=792.626       temperature=988.519    |
 | Etotal =875.034    grad(E)=94.997     E(BOND)=289.312    E(ANGL)=412.244    |
 | E(IMPR)=107.659    E(VDW )=15.600     E(CDIH)=17.419     E(NOE )=32.799     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1700.140        E(kin)=731.930       temperature=912.823    |
 | Etotal =968.210    grad(E)=104.439    E(BOND)=333.927    E(ANGL)=439.163    |
 | E(IMPR)=143.189    E(VDW )=16.340     E(CDIH)=25.214     E(NOE )=10.375     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1683.964        E(kin)=783.247       temperature=976.822    |
 | Etotal =900.717    grad(E)=100.464    E(BOND)=306.036    E(ANGL)=430.660    |
 | E(IMPR)=107.733    E(VDW )=16.958     E(CDIH)=27.872     E(NOE )=11.459     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1704.441        E(kin)=811.413       temperature=1011.949   |
 | Etotal =893.029    grad(E)=99.886     E(BOND)=330.890    E(ANGL)=385.191    |
 | E(IMPR)=114.824    E(VDW )=16.060     E(CDIH)=34.822     E(NOE )=11.242     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1695.989        E(kin)=783.763       temperature=977.466    |
 | Etotal =912.226    grad(E)=100.010    E(BOND)=280.002    E(ANGL)=428.204    |
 | E(IMPR)=133.103    E(VDW )=15.530     E(CDIH)=38.260     E(NOE )=17.126     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1710.802        E(kin)=818.985       temperature=1021.393   |
 | Etotal =891.817    grad(E)=100.055    E(BOND)=284.584    E(ANGL)=426.717    |
 | E(IMPR)=103.567    E(VDW )=16.341     E(CDIH)=38.104     E(NOE )=22.504     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1747.514        E(kin)=802.964       temperature=1001.412   |
 | Etotal =944.550    grad(E)=108.511    E(BOND)=309.166    E(ANGL)=433.482    |
 | E(IMPR)=116.073    E(VDW )=15.668     E(CDIH)=40.771     E(NOE )=29.389     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1706.068        E(kin)=831.682       temperature=1037.228   |
 | Etotal =874.386    grad(E)=98.323     E(BOND)=268.371    E(ANGL)=418.788    |
 | E(IMPR)=124.106    E(VDW )=15.875     E(CDIH)=29.246     E(NOE )=17.999     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1713.168        E(kin)=849.894       temperature=1059.941   |
 | Etotal =863.274    grad(E)=99.969     E(BOND)=280.488    E(ANGL)=400.429    |
 | E(IMPR)=119.195    E(VDW )=16.561     E(CDIH)=23.161     E(NOE )=23.439     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1706.224        E(kin)=758.854       temperature=946.401    |
 | Etotal =947.370    grad(E)=105.089    E(BOND)=285.259    E(ANGL)=463.597    |
 | E(IMPR)=140.772    E(VDW )=16.593     E(CDIH)=22.073     E(NOE )=19.077     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1705.209        E(kin)=798.953       temperature=996.410    |
 | Etotal =906.256    grad(E)=100.195    E(BOND)=301.513    E(ANGL)=434.276    |
 | E(IMPR)=100.955    E(VDW )=17.003     E(CDIH)=32.037     E(NOE )=20.471     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1708.908        E(kin)=802.823       temperature=1001.237   |
 | Etotal =906.085    grad(E)=102.391    E(BOND)=281.196    E(ANGL)=439.091    |
 | E(IMPR)=124.738    E(VDW )=16.487     E(CDIH)=28.355     E(NOE )=16.218     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1695.197        E(kin)=804.905       temperature=1003.834   |
 | Etotal =890.292    grad(E)=99.810     E(BOND)=288.390    E(ANGL)=420.983    |
 | E(IMPR)=124.061    E(VDW )=15.778     E(CDIH)=22.443     E(NOE )=18.638     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1732.914        E(kin)=779.677       temperature=972.370    |
 | Etotal =953.237    grad(E)=106.385    E(BOND)=300.566    E(ANGL)=444.586    |
 | E(IMPR)=134.690    E(VDW )=15.748     E(CDIH)=29.037     E(NOE )=28.610     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1732.316        E(kin)=778.805       temperature=971.283    |
 | Etotal =953.510    grad(E)=105.192    E(BOND)=286.913    E(ANGL)=463.506    |
 | E(IMPR)=136.040    E(VDW )=16.607     E(CDIH)=23.636     E(NOE )=26.809     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1720.409        E(kin)=791.313       temperature=986.881    |
 | Etotal =929.097    grad(E)=103.005    E(BOND)=337.599    E(ANGL)=393.289    |
 | E(IMPR)=139.180    E(VDW )=17.104     E(CDIH)=23.966     E(NOE )=17.958     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1731.643        E(kin)=780.024       temperature=972.803    |
 | Etotal =951.619    grad(E)=104.757    E(BOND)=346.964    E(ANGL)=424.749    |
 | E(IMPR)=108.119    E(VDW )=16.687     E(CDIH)=28.115     E(NOE )=26.985     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1706.128        E(kin)=816.146       temperature=1017.852   |
 | Etotal =889.983    grad(E)=99.161     E(BOND)=300.575    E(ANGL)=434.794    |
 | E(IMPR)=98.982     E(VDW )=17.182     E(CDIH)=17.153     E(NOE )=21.297     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1680.385        E(kin)=790.952       temperature=986.432    |
 | Etotal =889.432    grad(E)=100.424    E(BOND)=325.063    E(ANGL)=403.527    |
 | E(IMPR)=105.538    E(VDW )=16.926     E(CDIH)=16.775     E(NOE )=21.602     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1689.989        E(kin)=811.926       temperature=1012.589   |
 | Etotal =878.064    grad(E)=99.890     E(BOND)=302.407    E(ANGL)=412.053    |
 | E(IMPR)=107.013    E(VDW )=20.594     E(CDIH)=17.736     E(NOE )=18.260     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1700.695        E(kin)=839.245       temperature=1046.660   |
 | Etotal =861.450    grad(E)=99.903     E(BOND)=311.680    E(ANGL)=390.137    |
 | E(IMPR)=91.740     E(VDW )=21.165     E(CDIH)=18.301     E(NOE )=28.427     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1729.388        E(kin)=789.773       temperature=984.962    |
 | Etotal =939.614    grad(E)=103.093    E(BOND)=320.300    E(ANGL)=445.321    |
 | E(IMPR)=108.958    E(VDW )=23.633     E(CDIH)=18.590     E(NOE )=22.813     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1720.937        E(kin)=811.142       temperature=1011.612   |
 | Etotal =909.795    grad(E)=98.771     E(BOND)=305.959    E(ANGL)=436.749    |
 | E(IMPR)=101.387    E(VDW )=24.319     E(CDIH)=24.506     E(NOE )=16.876     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1713.983        E(kin)=810.276       temperature=1010.531   |
 | Etotal =903.707    grad(E)=98.867     E(BOND)=321.207    E(ANGL)=413.971    |
 | E(IMPR)=105.650    E(VDW )=24.720     E(CDIH)=23.667     E(NOE )=14.493     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1723.790        E(kin)=784.414       temperature=978.278    |
 | Etotal =939.376    grad(E)=100.694    E(BOND)=309.790    E(ANGL)=453.164    |
 | E(IMPR)=107.643    E(VDW )=23.991     E(CDIH)=22.899     E(NOE )=21.888     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1705.068        E(kin)=820.827       temperature=1023.690   |
 | Etotal =884.241    grad(E)=96.624     E(BOND)=279.523    E(ANGL)=413.465    |
 | E(IMPR)=123.842    E(VDW )=23.522     E(CDIH)=22.254     E(NOE )=21.635     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1724.369        E(kin)=785.722       temperature=979.909    |
 | Etotal =938.647    grad(E)=105.114    E(BOND)=296.817    E(ANGL)=455.371    |
 | E(IMPR)=123.248    E(VDW )=22.571     E(CDIH)=18.650     E(NOE )=21.990     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1695.824        E(kin)=799.414       temperature=996.985    |
 | Etotal =896.409    grad(E)=95.804     E(BOND)=310.139    E(ANGL)=402.212    |
 | E(IMPR)=132.981    E(VDW )=21.558     E(CDIH)=14.051     E(NOE )=15.469     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1703.283        E(kin)=809.336       temperature=1009.359   |
 | Etotal =893.947    grad(E)=99.166     E(BOND)=269.345    E(ANGL)=461.520    |
 | E(IMPR)=98.379     E(VDW )=22.521     E(CDIH)=15.772     E(NOE )=26.410     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1717.011        E(kin)=798.062       temperature=995.299    |
 | Etotal =918.949    grad(E)=100.941    E(BOND)=285.881    E(ANGL)=449.769    |
 | E(IMPR)=121.665    E(VDW )=24.971     E(CDIH)=15.213     E(NOE )=21.450     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1710.485        E(kin)=827.864       temperature=1032.467   |
 | Etotal =882.620    grad(E)=97.531     E(BOND)=272.072    E(ANGL)=446.136    |
 | E(IMPR)=105.630    E(VDW )=24.853     E(CDIH)=17.786     E(NOE )=16.143     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1700.012        E(kin)=790.528       temperature=985.903    |
 | Etotal =909.484    grad(E)=101.328    E(BOND)=286.340    E(ANGL)=433.389    |
 | E(IMPR)=129.953    E(VDW )=25.655     E(CDIH)=14.970     E(NOE )=19.178     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1702.629        E(kin)=796.237       temperature=993.023    |
 | Etotal =906.391    grad(E)=100.686    E(BOND)=320.407    E(ANGL)=426.213    |
 | E(IMPR)=104.122    E(VDW )=23.963     E(CDIH)=21.542     E(NOE )=10.146     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1712.703        E(kin)=783.166       temperature=976.722    |
 | Etotal =929.536    grad(E)=101.734    E(BOND)=342.401    E(ANGL)=394.612    |
 | E(IMPR)=132.426    E(VDW )=21.444     E(CDIH)=25.928     E(NOE )=12.727     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1709.771        E(kin)=832.928       temperature=1038.782   |
 | Etotal =876.843    grad(E)=99.715     E(BOND)=317.370    E(ANGL)=384.766    |
 | E(IMPR)=97.443     E(VDW )=19.849     E(CDIH)=34.831     E(NOE )=22.583     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1712.840        E(kin)=869.627       temperature=1084.551   |
 | Etotal =843.213    grad(E)=97.505     E(BOND)=247.275    E(ANGL)=395.141    |
 | E(IMPR)=130.222    E(VDW )=16.803     E(CDIH)=29.589     E(NOE )=24.182     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1709.049        E(kin)=770.534       temperature=960.967    |
 | Etotal =938.515    grad(E)=102.230    E(BOND)=324.992    E(ANGL)=436.851    |
 | E(IMPR)=120.268    E(VDW )=16.906     E(CDIH)=21.999     E(NOE )=17.498     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1694.883        E(kin)=786.989       temperature=981.489    |
 | Etotal =907.894    grad(E)=100.578    E(BOND)=326.629    E(ANGL)=415.196    |
 | E(IMPR)=106.486    E(VDW )=15.690     E(CDIH)=21.359     E(NOE )=22.533     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1693.700        E(kin)=781.397       temperature=974.515    |
 | Etotal =912.303    grad(E)=101.163    E(BOND)=276.213    E(ANGL)=456.568    |
 | E(IMPR)=119.215    E(VDW )=17.523     E(CDIH)=23.981     E(NOE )=18.803     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1725.008        E(kin)=803.711       temperature=1002.343   |
 | Etotal =921.298    grad(E)=99.538     E(BOND)=315.927    E(ANGL)=404.983    |
 | E(IMPR)=133.104    E(VDW )=16.692     E(CDIH)=20.380     E(NOE )=30.213     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1724.471        E(kin)=753.440       temperature=939.649    |
 | Etotal =971.031    grad(E)=101.903    E(BOND)=331.878    E(ANGL)=436.307    |
 | E(IMPR)=135.281    E(VDW )=15.726     E(CDIH)=22.867     E(NOE )=28.972     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1704.958        E(kin)=816.152       temperature=1017.859   |
 | Etotal =888.807    grad(E)=100.684    E(BOND)=275.360    E(ANGL)=439.670    |
 | E(IMPR)=117.520    E(VDW )=14.743     E(CDIH)=17.878     E(NOE )=23.635     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1685.276        E(kin)=830.621       temperature=1035.905   |
 | Etotal =854.654    grad(E)=97.442     E(BOND)=250.717    E(ANGL)=433.233    |
 | E(IMPR)=106.739    E(VDW )=15.860     E(CDIH)=22.822     E(NOE )=25.283     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1721.763        E(kin)=795.618       temperature=992.250    |
 | Etotal =926.145    grad(E)=103.353    E(BOND)=300.458    E(ANGL)=434.903    |
 | E(IMPR)=124.800    E(VDW )=16.305     E(CDIH)=23.103     E(NOE )=26.576     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1722.445        E(kin)=781.138       temperature=974.192    |
 | Etotal =941.307    grad(E)=103.610    E(BOND)=343.091    E(ANGL)=408.705    |
 | E(IMPR)=125.019    E(VDW )=19.173     E(CDIH)=26.298     E(NOE )=19.021     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1727.790        E(kin)=731.303       temperature=912.041    |
 | Etotal =996.487    grad(E)=105.686    E(BOND)=350.710    E(ANGL)=442.789    |
 | E(IMPR)=130.688    E(VDW )=21.281     E(CDIH)=25.823     E(NOE )=25.196     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1720.537        E(kin)=796.184       temperature=992.956    |
 | Etotal =924.353    grad(E)=100.810    E(BOND)=338.993    E(ANGL)=403.091    |
 | E(IMPR)=118.034    E(VDW )=22.446     E(CDIH)=21.220     E(NOE )=20.568     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1696.906        E(kin)=807.634       temperature=1007.237   |
 | Etotal =889.271    grad(E)=101.135    E(BOND)=306.386    E(ANGL)=402.049    |
 | E(IMPR)=123.550    E(VDW )=22.877     E(CDIH)=13.566     E(NOE )=20.842     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1693.162        E(kin)=820.042       temperature=1022.711   |
 | Etotal =873.120    grad(E)=102.737    E(BOND)=284.227    E(ANGL)=405.613    |
 | E(IMPR)=123.322    E(VDW )=21.632     E(CDIH)=11.950     E(NOE )=26.375     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1700.193        E(kin)=783.197       temperature=976.760    |
 | Etotal =916.996    grad(E)=102.805    E(BOND)=298.573    E(ANGL)=432.653    |
 | E(IMPR)=122.939    E(VDW )=19.710     E(CDIH)=13.636     E(NOE )=29.486     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1720.504        E(kin)=752.556       temperature=938.546    |
 | Etotal =967.948    grad(E)=106.320    E(BOND)=345.779    E(ANGL)=421.528    |
 | E(IMPR)=132.927    E(VDW )=19.780     E(CDIH)=18.144     E(NOE )=29.790     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1697.182        E(kin)=829.148       temperature=1034.067   |
 | Etotal =868.034    grad(E)=101.617    E(BOND)=287.377    E(ANGL)=394.979    |
 | E(IMPR)=124.285    E(VDW )=20.586     E(CDIH)=14.103     E(NOE )=26.703     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1727.484        E(kin)=795.188       temperature=991.714    |
 | Etotal =932.296    grad(E)=105.924    E(BOND)=316.171    E(ANGL)=404.281    |
 | E(IMPR)=126.485    E(VDW )=21.289     E(CDIH)=25.534     E(NOE )=38.536     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1728.027        E(kin)=786.446       temperature=980.812    |
 | Etotal =941.581    grad(E)=105.967    E(BOND)=290.978    E(ANGL)=460.498    |
 | E(IMPR)=116.588    E(VDW )=23.844     E(CDIH)=24.329     E(NOE )=25.343     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1726.524        E(kin)=800.076       temperature=997.811    |
 | Etotal =926.448    grad(E)=105.270    E(BOND)=269.375    E(ANGL)=460.828    |
 | E(IMPR)=129.305    E(VDW )=24.438     E(CDIH)=25.023     E(NOE )=17.480     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1703.842        E(kin)=817.265       temperature=1019.247   |
 | Etotal =886.578    grad(E)=101.782    E(BOND)=274.994    E(ANGL)=434.325    |
 | E(IMPR)=113.958    E(VDW )=23.091     E(CDIH)=19.904     E(NOE )=20.307     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1702.887        E(kin)=797.968       temperature=995.181    |
 | Etotal =904.920    grad(E)=101.990    E(BOND)=298.130    E(ANGL)=417.164    |
 | E(IMPR)=133.213    E(VDW )=22.941     E(CDIH)=21.170     E(NOE )=12.302     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1695.912        E(kin)=832.964       temperature=1038.827   |
 | Etotal =862.947    grad(E)=100.113    E(BOND)=290.271    E(ANGL)=390.385    |
 | E(IMPR)=125.045    E(VDW )=24.136     E(CDIH)=20.984     E(NOE )=12.127     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1706.144        E(kin)=796.686       temperature=993.583    |
 | Etotal =909.458    grad(E)=101.368    E(BOND)=317.074    E(ANGL)=374.511    |
 | E(IMPR)=145.005    E(VDW )=22.004     E(CDIH)=21.554     E(NOE )=29.309     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1711.999        E(kin)=777.138       temperature=969.204    |
 | Etotal =934.861    grad(E)=101.330    E(BOND)=324.037    E(ANGL)=406.464    |
 | E(IMPR)=134.463    E(VDW )=20.935     E(CDIH)=18.280     E(NOE )=30.681     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1705.170        E(kin)=813.468       temperature=1014.513   |
 | Etotal =891.701    grad(E)=100.257    E(BOND)=322.696    E(ANGL)=380.566    |
 | E(IMPR)=119.640    E(VDW )=21.706     E(CDIH)=20.460     E(NOE )=26.634     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1710.900        E(kin)=786.989       temperature=981.490    |
 | Etotal =923.911    grad(E)=101.864    E(BOND)=302.659    E(ANGL)=428.502    |
 | E(IMPR)=121.759    E(VDW )=21.705     E(CDIH)=21.862     E(NOE )=27.425     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1675.403        E(kin)=838.657       temperature=1045.927   |
 | Etotal =836.746    grad(E)=92.581     E(BOND)=307.990    E(ANGL)=366.051    |
 | E(IMPR)=93.185     E(VDW )=20.622     E(CDIH)=23.706     E(NOE )=25.193     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1680.245        E(kin)=802.103       temperature=1000.339   |
 | Etotal =878.142    grad(E)=98.685     E(BOND)=258.886    E(ANGL)=435.135    |
 | E(IMPR)=126.464    E(VDW )=21.403     E(CDIH)=20.342     E(NOE )=15.911     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1693.582        E(kin)=751.663       temperature=937.433    |
 | Etotal =941.919    grad(E)=103.571    E(BOND)=306.679    E(ANGL)=445.271    |
 | E(IMPR)=134.282    E(VDW )=21.606     E(CDIH)=24.779     E(NOE )=9.301      |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1707.633        E(kin)=782.986       temperature=976.497    |
 | Etotal =924.647    grad(E)=106.033    E(BOND)=313.367    E(ANGL)=434.215    |
 | E(IMPR)=118.682    E(VDW )=20.508     E(CDIH)=24.108     E(NOE )=13.768     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1702.798        E(kin)=807.117       temperature=1006.591   |
 | Etotal =895.681    grad(E)=100.337    E(BOND)=283.093    E(ANGL)=398.212    |
 | E(IMPR)=140.833    E(VDW )=18.559     E(CDIH)=31.492     E(NOE )=23.493     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1694.766        E(kin)=866.918       temperature=1081.172   |
 | Etotal =827.848    grad(E)=98.580     E(BOND)=281.246    E(ANGL)=375.195    |
 | E(IMPR)=106.842    E(VDW )=18.868     E(CDIH)=29.033     E(NOE )=16.663     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1700.936        E(kin)=786.453       temperature=980.820    |
 | Etotal =914.484    grad(E)=100.633    E(BOND)=293.199    E(ANGL)=411.248    |
 | E(IMPR)=142.217    E(VDW )=20.046     E(CDIH)=31.081     E(NOE )=16.693     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1697.236        E(kin)=855.586       temperature=1067.040   |
 | Etotal =841.650    grad(E)=95.531     E(BOND)=272.343    E(ANGL)=398.238    |
 | E(IMPR)=102.936    E(VDW )=18.361     E(CDIH)=30.588     E(NOE )=19.185     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1718.610        E(kin)=820.967       temperature=1023.865   |
 | Etotal =897.643    grad(E)=101.300    E(BOND)=287.098    E(ANGL)=423.287    |
 | E(IMPR)=114.712    E(VDW )=18.192     E(CDIH)=26.738     E(NOE )=27.615     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1729.978        E(kin)=806.712       temperature=1006.087   |
 | Etotal =923.266    grad(E)=105.054    E(BOND)=305.200    E(ANGL)=418.425    |
 | E(IMPR)=134.369    E(VDW )=20.218     E(CDIH)=29.455     E(NOE )=15.598     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1722.704        E(kin)=818.475       temperature=1020.757   |
 | Etotal =904.229    grad(E)=102.554    E(BOND)=302.144    E(ANGL)=425.953    |
 | E(IMPR)=119.173    E(VDW )=20.778     E(CDIH)=26.113     E(NOE )=10.067     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1714.406        E(kin)=796.005       temperature=992.733    |
 | Etotal =918.401    grad(E)=102.950    E(BOND)=298.407    E(ANGL)=442.942    |
 | E(IMPR)=110.676    E(VDW )=19.976     E(CDIH)=30.533     E(NOE )=15.869     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2886.215        E(kin)=823.579       temperature=1027.122   |
 | Etotal =2062.636   grad(E)=114.753    E(BOND)=284.326    E(ANGL)=411.599    |
 | E(IMPR)=154.502    E(VDW )=15.765     E(CDIH)=1180.106   E(NOE )=16.338     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1550.911        E(kin)=763.677       temperature=952.416    |
 | Etotal =787.234    grad(E)=75.122     E(BOND)=180.227    E(ANGL)=321.864    |
 | E(IMPR)=85.162     E(VDW )=12.570     E(CDIH)=43.206     E(NOE )=144.205    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00254     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1555.134        E(kin)=763.677       temperature=952.416    |
 | Etotal =791.457    grad(E)=75.125     E(BOND)=180.227    E(ANGL)=321.864    |
 | E(IMPR)=85.162     E(VDW )=16.792     E(CDIH)=43.206     E(NOE )=144.205    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1390.158        E(kin)=704.514       temperature=878.631    |
 | Etotal =685.644    grad(E)=68.169     E(BOND)=167.786    E(ANGL)=310.986    |
 | E(IMPR)=58.935     E(VDW )=23.262     E(CDIH)=27.252     E(NOE )=97.422     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.976256     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1398.382        E(kin)=704.514       temperature=878.631    |
 | Etotal =693.868    grad(E)=68.170     E(BOND)=167.786    E(ANGL)=310.986    |
 | E(IMPR)=58.935     E(VDW )=31.486     E(CDIH)=27.252     E(NOE )=97.422     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1392.528        E(kin)=679.277       temperature=847.157    |
 | Etotal =713.250    grad(E)=72.073     E(BOND)=165.581    E(ANGL)=343.634    |
 | E(IMPR)=69.344     E(VDW )=36.288     E(CDIH)=49.342     E(NOE )=49.059     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996656     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1405.565        E(kin)=679.277       temperature=847.157    |
 | Etotal =726.287    grad(E)=72.072     E(BOND)=165.581    E(ANGL)=343.634    |
 | E(IMPR)=69.344     E(VDW )=49.326     E(CDIH)=49.342     E(NOE )=49.059     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1310.814        E(kin)=670.447       temperature=836.145    |
 | Etotal =640.367    grad(E)=68.879     E(BOND)=158.995    E(ANGL)=262.659    |
 | E(IMPR)=79.349     E(VDW )=13.513     E(CDIH)=49.116     E(NOE )=76.735     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04518     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1314.742        E(kin)=670.447       temperature=836.145    |
 | Etotal =644.294    grad(E)=68.883     E(BOND)=158.995    E(ANGL)=262.659    |
 | E(IMPR)=79.349     E(VDW )=17.440     E(CDIH)=49.116     E(NOE )=76.735     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1220.363        E(kin)=592.398       temperature=738.806    |
 | Etotal =627.965    grad(E)=66.069     E(BOND)=158.307    E(ANGL)=276.010    |
 | E(IMPR)=68.814     E(VDW )=26.360     E(CDIH)=62.594     E(NOE )=35.879     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.985075     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1228.729        E(kin)=592.398       temperature=738.806    |
 | Etotal =636.331    grad(E)=66.074     E(BOND)=158.307    E(ANGL)=276.010    |
 | E(IMPR)=68.814     E(VDW )=34.727     E(CDIH)=62.594     E(NOE )=35.879     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1203.977        E(kin)=540.235       temperature=673.752    |
 | Etotal =663.742    grad(E)=70.591     E(BOND)=164.858    E(ANGL)=292.315    |
 | E(IMPR)=79.359     E(VDW )=35.033     E(CDIH)=19.419     E(NOE )=72.759     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.962502     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1215.262        E(kin)=540.235       temperature=673.752    |
 | Etotal =675.026    grad(E)=70.600     E(BOND)=164.858    E(ANGL)=292.315    |
 | E(IMPR)=79.359     E(VDW )=46.318     E(CDIH)=19.419     E(NOE )=72.759     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1127.915        E(kin)=544.937       temperature=679.616    |
 | Etotal =582.978    grad(E)=66.720     E(BOND)=175.791    E(ANGL)=211.636    |
 | E(IMPR)=64.371     E(VDW )=33.148     E(CDIH)=16.731     E(NOE )=81.301     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04556     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1138.005        E(kin)=544.937       temperature=679.616    |
 | Etotal =593.068    grad(E)=66.728     E(BOND)=175.791    E(ANGL)=211.636    |
 | E(IMPR)=64.371     E(VDW )=43.238     E(CDIH)=16.731     E(NOE )=81.301     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1061.648        E(kin)=465.899       temperature=581.044    |
 | Etotal =595.748    grad(E)=66.604     E(BOND)=148.726    E(ANGL)=243.220    |
 | E(IMPR)=69.193     E(VDW )=29.829     E(CDIH)=33.318     E(NOE )=71.463     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968406     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1069.967        E(kin)=465.899       temperature=581.044    |
 | Etotal =604.068    grad(E)=66.613     E(BOND)=148.726    E(ANGL)=243.220    |
 | E(IMPR)=69.193     E(VDW )=38.149     E(CDIH)=33.318     E(NOE )=71.463     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=985.940         E(kin)=437.253       temperature=545.318    |
 | Etotal =548.687    grad(E)=61.800     E(BOND)=133.633    E(ANGL)=234.537    |
 | E(IMPR)=47.018     E(VDW )=33.871     E(CDIH)=10.739     E(NOE )=88.889     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991487     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=995.217         E(kin)=437.253       temperature=545.318    |
 | Etotal =557.964    grad(E)=61.813     E(BOND)=133.633    E(ANGL)=234.537    |
 | E(IMPR)=47.018     E(VDW )=43.148     E(CDIH)=10.739     E(NOE )=88.889     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=906.116         E(kin)=400.995       temperature=500.098    |
 | Etotal =505.121    grad(E)=61.670     E(BOND)=127.800    E(ANGL)=213.825    |
 | E(IMPR)=49.534     E(VDW )=32.995     E(CDIH)=23.524     E(NOE )=57.443     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00020     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=913.804         E(kin)=400.995       temperature=500.098    |
 | Etotal =512.810    grad(E)=61.701     E(BOND)=127.800    E(ANGL)=213.825    |
 | E(IMPR)=49.534     E(VDW )=40.683     E(CDIH)=23.524     E(NOE )=57.443     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=834.706         E(kin)=351.561       temperature=438.448    |
 | Etotal =483.145    grad(E)=60.277     E(BOND)=111.755    E(ANGL)=193.653    |
 | E(IMPR)=59.694     E(VDW )=29.555     E(CDIH)=20.284     E(NOE )=68.204     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.974329     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=840.731         E(kin)=351.561       temperature=438.448    |
 | Etotal =489.170    grad(E)=60.307     E(BOND)=111.755    E(ANGL)=193.653    |
 | E(IMPR)=59.694     E(VDW )=35.580     E(CDIH)=20.284     E(NOE )=68.204     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=770.120         E(kin)=325.440       temperature=405.871    |
 | Etotal =444.680    grad(E)=55.129     E(BOND)=108.001    E(ANGL)=175.910    |
 | E(IMPR)=46.990     E(VDW )=30.403     E(CDIH)=27.229     E(NOE )=56.147     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01468     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=776.009         E(kin)=325.440       temperature=405.871    |
 | Etotal =450.569    grad(E)=55.179     E(BOND)=108.001    E(ANGL)=175.910    |
 | E(IMPR)=46.990     E(VDW )=36.292     E(CDIH)=27.229     E(NOE )=56.147     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=662.466         E(kin)=269.161       temperature=335.683    |
 | Etotal =393.305    grad(E)=55.842     E(BOND)=101.243    E(ANGL)=143.336    |
 | E(IMPR)=47.327     E(VDW )=17.545     E(CDIH)=17.627     E(NOE )=66.227     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.959094     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=663.595         E(kin)=269.161       temperature=335.683    |
 | Etotal =394.434    grad(E)=55.874     E(BOND)=101.243    E(ANGL)=143.336    |
 | E(IMPR)=47.327     E(VDW )=18.674     E(CDIH)=17.627     E(NOE )=66.227     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=594.439         E(kin)=239.268       temperature=298.402    |
 | Etotal =355.171    grad(E)=50.063     E(BOND)=75.814     E(ANGL)=141.607    |
 | E(IMPR)=32.622     E(VDW )=14.896     E(CDIH)=16.841     E(NOE )=73.391     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994673     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=594.600         E(kin)=239.268       temperature=298.402    |
 | Etotal =355.332    grad(E)=50.066     E(BOND)=75.814     E(ANGL)=141.607    |
 | E(IMPR)=32.622     E(VDW )=15.057     E(CDIH)=16.841     E(NOE )=73.391     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=509.984         E(kin)=200.590       temperature=250.165    |
 | Etotal =309.394    grad(E)=49.406     E(BOND)=72.886     E(ANGL)=110.987    |
 | E(IMPR)=29.680     E(VDW )=14.359     E(CDIH)=13.636     E(NOE )=67.845     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00066     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=509.547         E(kin)=200.590       temperature=250.165    |
 | Etotal =308.957    grad(E)=49.413     E(BOND)=72.886     E(ANGL)=110.987    |
 | E(IMPR)=29.680     E(VDW )=13.923     E(CDIH)=13.636     E(NOE )=67.845     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=433.590         E(kin)=160.509       temperature=200.177    |
 | Etotal =273.081    grad(E)=44.392     E(BOND)=57.619     E(ANGL)=96.433     |
 | E(IMPR)=22.956     E(VDW )=11.012     E(CDIH)=14.449     E(NOE )=70.611     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00089     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=432.608         E(kin)=160.509       temperature=200.177    |
 | Etotal =272.100    grad(E)=44.414     E(BOND)=57.619     E(ANGL)=96.433     |
 | E(IMPR)=22.956     E(VDW )=10.031     E(CDIH)=14.449     E(NOE )=70.611     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=354.746         E(kin)=118.687       temperature=148.020    |
 | Etotal =236.059    grad(E)=39.720     E(BOND)=44.721     E(ANGL)=87.933     |
 | E(IMPR)=21.874     E(VDW )=4.943      E(CDIH)=14.969     E(NOE )=61.619     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986802     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=353.584         E(kin)=118.687       temperature=148.020    |
 | Etotal =234.896    grad(E)=39.695     E(BOND)=44.721     E(ANGL)=87.933     |
 | E(IMPR)=21.874     E(VDW )=3.781      E(CDIH)=14.969     E(NOE )=61.619     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=271.332         E(kin)=78.205        temperature=97.533     |
 | Etotal =193.127    grad(E)=33.718     E(BOND)=33.236     E(ANGL)=61.178     |
 | E(IMPR)=15.073     E(VDW )=3.624      E(CDIH)=9.430      E(NOE )=70.587     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975328     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =139.271    grad(E)=2.947      E(BOND)=5.008      E(ANGL)=24.186     |
 | E(IMPR)=3.343      E(VDW )=26.948     E(CDIH)=11.151     E(NOE )=68.633     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =135.253    grad(E)=1.627      E(BOND)=4.890      E(ANGL)=22.422     |
 | E(IMPR)=3.310      E(VDW )=25.464     E(CDIH)=10.950     E(NOE )=68.217     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =133.573    grad(E)=1.323      E(BOND)=5.255      E(ANGL)=21.265     |
 | E(IMPR)=3.400      E(VDW )=24.767     E(CDIH)=10.094     E(NOE )=68.793     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =131.823    grad(E)=1.095      E(BOND)=5.088      E(ANGL)=22.166     |
 | E(IMPR)=3.078      E(VDW )=23.542     E(CDIH)=9.295      E(NOE )=68.655     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0001 -----------------------
 | Etotal =130.339    grad(E)=1.537      E(BOND)=4.562      E(ANGL)=22.693     |
 | E(IMPR)=3.204      E(VDW )=22.012     E(CDIH)=10.083     E(NOE )=67.786     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =128.464    grad(E)=1.078      E(BOND)=4.584      E(ANGL)=22.689     |
 | E(IMPR)=3.171      E(VDW )=20.034     E(CDIH)=11.023     E(NOE )=66.963     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =126.894    grad(E)=1.176      E(BOND)=4.405      E(ANGL)=22.326     |
 | E(IMPR)=3.347      E(VDW )=18.803     E(CDIH)=11.234     E(NOE )=66.779     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.011    grad(E)=1.039      E(BOND)=4.478      E(ANGL)=21.980     |
 | E(IMPR)=3.390      E(VDW )=18.320     E(CDIH)=11.353     E(NOE )=66.490     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0001 -----------------------
 | Etotal =125.222    grad(E)=0.869      E(BOND)=4.473      E(ANGL)=21.308     |
 | E(IMPR)=3.434      E(VDW )=18.641     E(CDIH)=11.364     E(NOE )=66.001     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.590    grad(E)=1.164      E(BOND)=4.369      E(ANGL)=21.432     |
 | E(IMPR)=3.346      E(VDW )=18.589     E(CDIH)=11.782     E(NOE )=65.073     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.921    grad(E)=0.926      E(BOND)=4.134      E(ANGL)=21.556     |
 | E(IMPR)=3.275      E(VDW )=18.589     E(CDIH)=11.859     E(NOE )=64.507     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.427    grad(E)=0.687      E(BOND)=4.217      E(ANGL)=21.523     |
 | E(IMPR)=3.283      E(VDW )=18.478     E(CDIH)=11.415     E(NOE )=64.511     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.139    grad(E)=0.604      E(BOND)=4.430      E(ANGL)=21.457     |
 | E(IMPR)=3.219      E(VDW )=18.587     E(CDIH)=11.225     E(NOE )=64.220     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.907    grad(E)=0.443      E(BOND)=4.379      E(ANGL)=21.212     |
 | E(IMPR)=3.168      E(VDW )=18.510     E(CDIH)=11.238     E(NOE )=64.399     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.731    grad(E)=0.486      E(BOND)=4.288      E(ANGL)=20.925     |
 | E(IMPR)=3.031      E(VDW )=18.485     E(CDIH)=11.287     E(NOE )=64.716     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.552    grad(E)=0.346      E(BOND)=4.161      E(ANGL)=20.699     |
 | E(IMPR)=2.978      E(VDW )=18.489     E(CDIH)=11.374     E(NOE )=64.851     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =122.412    grad(E)=0.395      E(BOND)=4.193      E(ANGL)=20.761     |
 | E(IMPR)=2.984      E(VDW )=18.336     E(CDIH)=11.406     E(NOE )=64.732     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.289    grad(E)=0.438      E(BOND)=4.269      E(ANGL)=20.803     |
 | E(IMPR)=3.063      E(VDW )=18.096     E(CDIH)=11.370     E(NOE )=64.690     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.146    grad(E)=0.366      E(BOND)=4.309      E(ANGL)=20.778     |
 | E(IMPR)=3.011      E(VDW )=18.053     E(CDIH)=11.410     E(NOE )=64.585     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.040    grad(E)=0.313      E(BOND)=4.264      E(ANGL)=20.862     |
 | E(IMPR)=3.015      E(VDW )=17.930     E(CDIH)=11.616     E(NOE )=64.352     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.949    grad(E)=0.324      E(BOND)=4.219      E(ANGL)=20.908     |
 | E(IMPR)=3.046      E(VDW )=17.862     E(CDIH)=11.803     E(NOE )=64.112     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.821    grad(E)=0.422      E(BOND)=4.258      E(ANGL)=20.873     |
 | E(IMPR)=3.056      E(VDW )=17.773     E(CDIH)=11.716     E(NOE )=64.145     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.713    grad(E)=0.365      E(BOND)=4.311      E(ANGL)=20.862     |
 | E(IMPR)=3.084      E(VDW )=17.721     E(CDIH)=11.626     E(NOE )=64.110     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.582    grad(E)=0.360      E(BOND)=4.180      E(ANGL)=20.660     |
 | E(IMPR)=3.118      E(VDW )=17.873     E(CDIH)=11.844     E(NOE )=63.907     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.438    grad(E)=0.498      E(BOND)=4.218      E(ANGL)=20.703     |
 | E(IMPR)=3.111      E(VDW )=17.747     E(CDIH)=12.103     E(NOE )=63.558     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.313    grad(E)=0.380      E(BOND)=4.148      E(ANGL)=20.768     |
 | E(IMPR)=3.157      E(VDW )=17.623     E(CDIH)=12.222     E(NOE )=63.395     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.228    grad(E)=0.291      E(BOND)=4.267      E(ANGL)=20.927     |
 | E(IMPR)=3.118      E(VDW )=17.527     E(CDIH)=12.141     E(NOE )=63.248     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.121    grad(E)=0.436      E(BOND)=4.352      E(ANGL)=20.941     |
 | E(IMPR)=3.104      E(VDW )=17.489     E(CDIH)=12.043     E(NOE )=63.191     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.008    grad(E)=0.366      E(BOND)=4.415      E(ANGL)=21.024     |
 | E(IMPR)=3.061      E(VDW )=17.444     E(CDIH)=12.118     E(NOE )=62.946     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.828    grad(E)=0.406      E(BOND)=4.295      E(ANGL)=21.015     |
 | E(IMPR)=3.125      E(VDW )=17.368     E(CDIH)=12.150     E(NOE )=62.875     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.697    grad(E)=0.384      E(BOND)=4.252      E(ANGL)=21.015     |
 | E(IMPR)=3.111      E(VDW )=17.297     E(CDIH)=12.060     E(NOE )=62.961     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.545    grad(E)=0.386      E(BOND)=4.253      E(ANGL)=20.990     |
 | E(IMPR)=3.021      E(VDW )=17.165     E(CDIH)=12.020     E(NOE )=63.096     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.373    grad(E)=0.425      E(BOND)=4.299      E(ANGL)=20.811     |
 | E(IMPR)=2.987      E(VDW )=17.205     E(CDIH)=12.186     E(NOE )=62.886     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.231    grad(E)=0.335      E(BOND)=4.308      E(ANGL)=20.673     |
 | E(IMPR)=3.036      E(VDW )=17.258     E(CDIH)=12.439     E(NOE )=62.518     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.134    grad(E)=0.283      E(BOND)=4.346      E(ANGL)=20.821     |
 | E(IMPR)=3.061      E(VDW )=17.104     E(CDIH)=12.517     E(NOE )=62.286     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.068    grad(E)=0.214      E(BOND)=4.297      E(ANGL)=20.970     |
 | E(IMPR)=3.047      E(VDW )=16.999     E(CDIH)=12.443     E(NOE )=62.312     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.013    grad(E)=0.258      E(BOND)=4.201      E(ANGL)=21.064     |
 | E(IMPR)=3.114      E(VDW )=16.925     E(CDIH)=12.321     E(NOE )=62.387     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.976    grad(E)=0.203      E(BOND)=4.218      E(ANGL)=21.101     |
 | E(IMPR)=3.120      E(VDW )=16.931     E(CDIH)=12.402     E(NOE )=62.205     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.948    grad(E)=0.178      E(BOND)=4.242      E(ANGL)=21.019     |
 | E(IMPR)=3.152      E(VDW )=16.951     E(CDIH)=12.555     E(NOE )=62.029     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.918    grad(E)=0.129      E(BOND)=4.245      E(ANGL)=20.870     |
 | E(IMPR)=3.120      E(VDW )=16.941     E(CDIH)=12.595     E(NOE )=62.147     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.053 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.053  E(NOE)=  40.139

 NOEPRI: RMS diff. =   0.085,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.085,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.854648E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.187  Energy=    0.014 C=    1.000 Equil=  -70.065 Delta=   -6.878
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.852  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.910
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.935
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.93491     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.395047E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.526
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.525606     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.379
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.378505     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_25.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_25.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    26.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.140443117E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.07056     -0.15152     -0.10412
         ang. mom. [amu A/ps]  :  -7140.70194 -44913.50887  17143.14796
         kin. ener. [Kcal/mol] :      1.24651
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1647.029        E(kin)=867.501       temperature=1081.899   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1954.489        E(kin)=798.960       temperature=996.418    |
 | Etotal =1155.529   grad(E)=63.184     E(BOND)=249.494    E(ANGL)=396.150    |
 | E(IMPR)=75.090     E(VDW )=11.221     E(CDIH)=142.430    E(NOE )=281.145    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1867.393        E(kin)=828.356       temperature=1033.080   |
 | Etotal =1039.037   grad(E)=59.370     E(BOND)=232.184    E(ANGL)=393.405    |
 | E(IMPR)=78.578     E(VDW )=15.673     E(CDIH)=111.293    E(NOE )=207.903    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1811.010        E(kin)=820.158       temperature=1022.855   |
 | Etotal =990.852    grad(E)=59.694     E(BOND)=203.359    E(ANGL)=411.702    |
 | E(IMPR)=83.520     E(VDW )=17.855     E(CDIH)=100.087    E(NOE )=174.330    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1745.181        E(kin)=795.087       temperature=991.588    |
 | Etotal =950.094    grad(E)=56.401     E(BOND)=182.392    E(ANGL)=361.217    |
 | E(IMPR)=93.695     E(VDW )=21.030     E(CDIH)=93.021     E(NOE )=198.740    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1752.581        E(kin)=797.817       temperature=994.993    |
 | Etotal =954.764    grad(E)=56.701     E(BOND)=201.631    E(ANGL)=328.768    |
 | E(IMPR)=127.955    E(VDW )=21.103     E(CDIH)=98.309     E(NOE )=176.998    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1733.190        E(kin)=803.238       temperature=1001.755   |
 | Etotal =929.952    grad(E)=58.926     E(BOND)=213.061    E(ANGL)=376.950    |
 | E(IMPR)=77.124     E(VDW )=21.664     E(CDIH)=100.394    E(NOE )=140.759    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1675.664        E(kin)=802.258       temperature=1000.532   |
 | Etotal =873.405    grad(E)=53.889     E(BOND)=167.489    E(ANGL)=375.481    |
 | E(IMPR)=78.328     E(VDW )=24.628     E(CDIH)=97.132     E(NOE )=130.348    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1680.229        E(kin)=762.513       temperature=950.964    |
 | Etotal =917.715    grad(E)=57.930     E(BOND)=230.395    E(ANGL)=335.129    |
 | E(IMPR)=98.032     E(VDW )=26.290     E(CDIH)=69.779     E(NOE )=158.089    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1712.178        E(kin)=842.439       temperature=1050.644   |
 | Etotal =869.739    grad(E)=54.623     E(BOND)=193.439    E(ANGL)=344.521    |
 | E(IMPR)=77.210     E(VDW )=26.447     E(CDIH)=76.785     E(NOE )=151.336    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1743.535        E(kin)=835.367       temperature=1041.824   |
 | Etotal =908.168    grad(E)=54.177     E(BOND)=187.989    E(ANGL)=366.015    |
 | E(IMPR)=74.850     E(VDW )=20.636     E(CDIH)=110.209    E(NOE )=148.469    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1678.790        E(kin)=801.249       temperature=999.273    |
 | Etotal =877.541    grad(E)=58.552     E(BOND)=207.311    E(ANGL)=341.850    |
 | E(IMPR)=96.680     E(VDW )=15.666     E(CDIH)=87.825     E(NOE )=128.208    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1671.738        E(kin)=815.238       temperature=1016.720   |
 | Etotal =856.500    grad(E)=55.658     E(BOND)=195.304    E(ANGL)=346.672    |
 | E(IMPR)=69.678     E(VDW )=14.386     E(CDIH)=75.979     E(NOE )=154.481    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1637.529        E(kin)=804.040       temperature=1002.754   |
 | Etotal =833.489    grad(E)=57.242     E(BOND)=176.342    E(ANGL)=344.797    |
 | E(IMPR)=54.683     E(VDW )=14.700     E(CDIH)=107.627    E(NOE )=135.340    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1723.886        E(kin)=808.228       temperature=1007.978   |
 | Etotal =915.658    grad(E)=58.589     E(BOND)=222.996    E(ANGL)=355.285    |
 | E(IMPR)=82.469     E(VDW )=17.371     E(CDIH)=92.671     E(NOE )=144.866    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1662.627        E(kin)=787.204       temperature=981.757    |
 | Etotal =875.423    grad(E)=57.525     E(BOND)=197.821    E(ANGL)=363.202    |
 | E(IMPR)=89.087     E(VDW )=21.218     E(CDIH)=80.952     E(NOE )=123.143    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1667.579        E(kin)=806.523       temperature=1005.851   |
 | Etotal =861.057    grad(E)=56.448     E(BOND)=205.742    E(ANGL)=335.171    |
 | E(IMPR)=95.612     E(VDW )=19.085     E(CDIH)=84.806     E(NOE )=120.640    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1706.342        E(kin)=784.840       temperature=978.809    |
 | Etotal =921.501    grad(E)=59.395     E(BOND)=223.620    E(ANGL)=372.478    |
 | E(IMPR)=101.036    E(VDW )=17.457     E(CDIH)=86.443     E(NOE )=120.467    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1743.010        E(kin)=812.499       temperature=1013.304   |
 | Etotal =930.511    grad(E)=58.550     E(BOND)=208.086    E(ANGL)=398.781    |
 | E(IMPR)=86.196     E(VDW )=19.697     E(CDIH)=97.422     E(NOE )=120.328    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1726.496        E(kin)=797.172       temperature=994.189    |
 | Etotal =929.324    grad(E)=56.402     E(BOND)=189.970    E(ANGL)=393.842    |
 | E(IMPR)=122.773    E(VDW )=20.290     E(CDIH)=87.814     E(NOE )=114.635    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1692.307        E(kin)=842.115       temperature=1050.239   |
 | Etotal =850.192    grad(E)=58.260     E(BOND)=210.377    E(ANGL)=353.394    |
 | E(IMPR)=95.073     E(VDW )=20.487     E(CDIH)=75.450     E(NOE )=95.412     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1657.156        E(kin)=772.190       temperature=963.033    |
 | Etotal =884.966    grad(E)=57.130     E(BOND)=238.015    E(ANGL)=365.391    |
 | E(IMPR)=84.654     E(VDW )=19.757     E(CDIH)=88.927     E(NOE )=88.221     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1658.505        E(kin)=782.641       temperature=976.067    |
 | Etotal =875.864    grad(E)=56.268     E(BOND)=216.830    E(ANGL)=406.243    |
 | E(IMPR)=107.427    E(VDW )=20.411     E(CDIH)=88.250     E(NOE )=36.703     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1631.942        E(kin)=861.194       temperature=1074.034   |
 | Etotal =770.748    grad(E)=54.219     E(BOND)=197.237    E(ANGL)=362.675    |
 | E(IMPR)=68.612     E(VDW )=20.863     E(CDIH)=80.822     E(NOE )=40.539     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1651.632        E(kin)=780.976       temperature=973.990    |
 | Etotal =870.656    grad(E)=57.519     E(BOND)=229.638    E(ANGL)=406.928    |
 | E(IMPR)=93.809     E(VDW )=21.912     E(CDIH)=69.046     E(NOE )=49.322     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1641.408        E(kin)=760.103       temperature=947.959    |
 | Etotal =881.305    grad(E)=58.327     E(BOND)=222.721    E(ANGL)=421.317    |
 | E(IMPR)=98.154     E(VDW )=22.532     E(CDIH)=53.856     E(NOE )=62.725     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1623.795        E(kin)=824.387       temperature=1028.130   |
 | Etotal =799.407    grad(E)=55.621     E(BOND)=193.827    E(ANGL)=370.468    |
 | E(IMPR)=88.692     E(VDW )=24.236     E(CDIH)=57.600     E(NOE )=64.585     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1621.690        E(kin)=795.305       temperature=991.861    |
 | Etotal =826.385    grad(E)=57.528     E(BOND)=212.833    E(ANGL)=395.678    |
 | E(IMPR)=64.705     E(VDW )=23.081     E(CDIH)=55.522     E(NOE )=74.566     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1589.847        E(kin)=783.110       temperature=976.652    |
 | Etotal =806.737    grad(E)=58.794     E(BOND)=228.638    E(ANGL)=352.393    |
 | E(IMPR)=61.935     E(VDW )=25.458     E(CDIH)=60.122     E(NOE )=78.191     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1643.796        E(kin)=799.387       temperature=996.951    |
 | Etotal =844.409    grad(E)=58.822     E(BOND)=217.654    E(ANGL)=369.179    |
 | E(IMPR)=106.445    E(VDW )=30.697     E(CDIH)=55.709     E(NOE )=64.725     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1623.302        E(kin)=801.362       temperature=999.414    |
 | Etotal =821.940    grad(E)=60.577     E(BOND)=217.662    E(ANGL)=350.142    |
 | E(IMPR)=81.608     E(VDW )=40.129     E(CDIH)=76.582     E(NOE )=55.817     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1585.131        E(kin)=826.889       temperature=1031.250   |
 | Etotal =758.241    grad(E)=57.488     E(BOND)=193.672    E(ANGL)=323.320    |
 | E(IMPR)=84.767     E(VDW )=46.219     E(CDIH)=66.219     E(NOE )=44.044     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1560.849        E(kin)=784.063       temperature=977.840    |
 | Etotal =776.786    grad(E)=59.392     E(BOND)=236.698    E(ANGL)=332.625    |
 | E(IMPR)=85.927     E(VDW )=47.491     E(CDIH)=43.491     E(NOE )=30.554     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1574.639        E(kin)=836.461       temperature=1043.188   |
 | Etotal =738.179    grad(E)=58.210     E(BOND)=191.726    E(ANGL)=363.797    |
 | E(IMPR)=68.659     E(VDW )=47.370     E(CDIH)=43.176     E(NOE )=23.451     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1589.812        E(kin)=816.581       temperature=1018.395   |
 | Etotal =773.231    grad(E)=57.203     E(BOND)=198.131    E(ANGL)=359.346    |
 | E(IMPR)=88.270     E(VDW )=49.899     E(CDIH)=47.052     E(NOE )=30.533     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1573.697        E(kin)=782.994       temperature=976.507    |
 | Etotal =790.703    grad(E)=59.187     E(BOND)=243.403    E(ANGL)=319.860    |
 | E(IMPR)=104.065    E(VDW )=47.184     E(CDIH)=63.599     E(NOE )=12.593     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1570.706        E(kin)=771.570       temperature=962.259    |
 | Etotal =799.136    grad(E)=60.153     E(BOND)=233.152    E(ANGL)=346.119    |
 | E(IMPR)=94.323     E(VDW )=48.753     E(CDIH)=58.590     E(NOE )=18.198     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1590.140        E(kin)=776.544       temperature=968.463    |
 | Etotal =813.596    grad(E)=60.593     E(BOND)=210.965    E(ANGL)=384.039    |
 | E(IMPR)=82.697     E(VDW )=52.121     E(CDIH)=69.388     E(NOE )=14.385     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1587.272        E(kin)=806.794       temperature=1006.189   |
 | Etotal =780.479    grad(E)=60.438     E(BOND)=224.938    E(ANGL)=319.982    |
 | E(IMPR)=79.314     E(VDW )=55.262     E(CDIH)=69.992     E(NOE )=30.992     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1542.089        E(kin)=835.363       temperature=1041.818   |
 | Etotal =706.727    grad(E)=55.029     E(BOND)=196.488    E(ANGL)=300.379    |
 | E(IMPR)=62.475     E(VDW )=54.359     E(CDIH)=65.686     E(NOE )=27.340     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1553.252        E(kin)=817.565       temperature=1019.622   |
 | Etotal =735.687    grad(E)=56.498     E(BOND)=186.388    E(ANGL)=335.336    |
 | E(IMPR)=66.873     E(VDW )=54.410     E(CDIH)=64.202     E(NOE )=28.478     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1620.552        E(kin)=792.512       temperature=988.377    |
 | Etotal =828.040    grad(E)=59.782     E(BOND)=249.081    E(ANGL)=339.620    |
 | E(IMPR)=67.911     E(VDW )=57.839     E(CDIH)=61.937     E(NOE )=51.652     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1622.307        E(kin)=752.204       temperature=938.107    |
 | Etotal =870.103    grad(E)=63.724     E(BOND)=229.361    E(ANGL)=400.927    |
 | E(IMPR)=85.794     E(VDW )=60.647     E(CDIH)=46.309     E(NOE )=47.064     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1600.163        E(kin)=783.842       temperature=977.564    |
 | Etotal =816.321    grad(E)=61.600     E(BOND)=249.368    E(ANGL)=354.985    |
 | E(IMPR)=67.553     E(VDW )=56.911     E(CDIH)=52.430     E(NOE )=35.075     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1606.223        E(kin)=817.111       temperature=1019.056   |
 | Etotal =789.112    grad(E)=60.219     E(BOND)=220.232    E(ANGL)=381.731    |
 | E(IMPR)=55.126     E(VDW )=50.273     E(CDIH)=57.875     E(NOE )=23.876     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1573.173        E(kin)=788.533       temperature=983.415    |
 | Etotal =784.640    grad(E)=61.163     E(BOND)=251.894    E(ANGL)=333.829    |
 | E(IMPR)=70.670     E(VDW )=43.775     E(CDIH)=52.841     E(NOE )=31.631     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1555.976        E(kin)=803.590       temperature=1002.193   |
 | Etotal =752.386    grad(E)=59.468     E(BOND)=198.189    E(ANGL)=336.164    |
 | E(IMPR)=97.406     E(VDW )=42.742     E(CDIH)=45.096     E(NOE )=32.789     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1534.443        E(kin)=798.592       temperature=995.959    |
 | Etotal =735.851    grad(E)=59.973     E(BOND)=227.216    E(ANGL)=345.142    |
 | E(IMPR)=64.770     E(VDW )=42.418     E(CDIH)=32.852     E(NOE )=23.454     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1523.671        E(kin)=742.770       temperature=926.341    |
 | Etotal =780.901    grad(E)=61.831     E(BOND)=237.648    E(ANGL)=363.001    |
 | E(IMPR)=84.779     E(VDW )=38.717     E(CDIH)=35.327     E(NOE )=21.428     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1532.802        E(kin)=801.852       temperature=1000.026   |
 | Etotal =730.950    grad(E)=58.038     E(BOND)=190.538    E(ANGL)=364.618    |
 | E(IMPR)=70.067     E(VDW )=36.321     E(CDIH)=48.399     E(NOE )=21.006     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1526.349        E(kin)=837.895       temperature=1044.976   |
 | Etotal =688.454    grad(E)=57.530     E(BOND)=212.020    E(ANGL)=300.614    |
 | E(IMPR)=68.267     E(VDW )=34.848     E(CDIH)=52.560     E(NOE )=20.144     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1497.924        E(kin)=772.939       temperature=963.967    |
 | Etotal =724.985    grad(E)=58.539     E(BOND)=223.297    E(ANGL)=309.395    |
 | E(IMPR)=91.822     E(VDW )=32.152     E(CDIH)=44.901     E(NOE )=23.418     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1507.488        E(kin)=780.007       temperature=972.782    |
 | Etotal =727.481    grad(E)=61.858     E(BOND)=226.136    E(ANGL)=316.907    |
 | E(IMPR)=84.287     E(VDW )=28.853     E(CDIH)=44.998     E(NOE )=26.301     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1485.618        E(kin)=778.421       temperature=970.803    |
 | Etotal =707.197    grad(E)=60.152     E(BOND)=250.188    E(ANGL)=292.285    |
 | E(IMPR)=59.150     E(VDW )=24.654     E(CDIH)=54.372     E(NOE )=26.548     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1519.469        E(kin)=819.496       temperature=1022.030   |
 | Etotal =699.973    grad(E)=58.666     E(BOND)=200.817    E(ANGL)=332.314    |
 | E(IMPR)=68.295     E(VDW )=22.751     E(CDIH)=55.845     E(NOE )=19.952     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1515.269        E(kin)=769.820       temperature=960.078    |
 | Etotal =745.449    grad(E)=60.736     E(BOND)=236.553    E(ANGL)=346.323    |
 | E(IMPR)=71.744     E(VDW )=22.235     E(CDIH)=60.373     E(NOE )=8.221      |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1510.391        E(kin)=823.118       temperature=1026.547   |
 | Etotal =687.273    grad(E)=56.608     E(BOND)=195.077    E(ANGL)=340.815    |
 | E(IMPR)=65.077     E(VDW )=20.498     E(CDIH)=55.438     E(NOE )=10.368     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1522.257        E(kin)=806.112       temperature=1005.338   |
 | Etotal =716.145    grad(E)=58.866     E(BOND)=230.172    E(ANGL)=338.981    |
 | E(IMPR)=51.478     E(VDW )=20.417     E(CDIH)=62.649     E(NOE )=12.449     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1521.907        E(kin)=760.712       temperature=948.718    |
 | Etotal =761.195    grad(E)=59.833     E(BOND)=235.753    E(ANGL)=353.553    |
 | E(IMPR)=68.470     E(VDW )=21.160     E(CDIH)=62.557     E(NOE )=19.703     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1559.958        E(kin)=826.349       temperature=1030.576   |
 | Etotal =733.609    grad(E)=57.530     E(BOND)=211.014    E(ANGL)=332.446    |
 | E(IMPR)=86.505     E(VDW )=21.409     E(CDIH)=57.445     E(NOE )=24.790     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1544.643        E(kin)=819.137       temperature=1021.583   |
 | Etotal =725.506    grad(E)=59.631     E(BOND)=213.458    E(ANGL)=332.612    |
 | E(IMPR)=64.727     E(VDW )=20.430     E(CDIH)=57.301     E(NOE )=36.979     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1513.965        E(kin)=823.411       temperature=1026.913   |
 | Etotal =690.553    grad(E)=57.783     E(BOND)=198.028    E(ANGL)=342.978    |
 | E(IMPR)=52.068     E(VDW )=19.325     E(CDIH)=54.352     E(NOE )=23.802     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1527.484        E(kin)=810.780       temperature=1011.160   |
 | Etotal =716.704    grad(E)=60.970     E(BOND)=210.135    E(ANGL)=351.974    |
 | E(IMPR)=71.357     E(VDW )=17.447     E(CDIH)=46.540     E(NOE )=19.251     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1526.835        E(kin)=782.355       temperature=975.711    |
 | Etotal =744.479    grad(E)=61.262     E(BOND)=223.924    E(ANGL)=346.927    |
 | E(IMPR)=75.233     E(VDW )=16.917     E(CDIH)=53.931     E(NOE )=27.547     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1552.949        E(kin)=803.615       temperature=1002.224   |
 | Etotal =749.334    grad(E)=61.045     E(BOND)=212.753    E(ANGL)=335.334    |
 | E(IMPR)=93.560     E(VDW )=15.231     E(CDIH)=55.938     E(NOE )=36.518     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1532.759        E(kin)=784.492       temperature=978.375    |
 | Etotal =748.267    grad(E)=61.674     E(BOND)=247.949    E(ANGL)=331.401    |
 | E(IMPR)=79.192     E(VDW )=14.729     E(CDIH)=44.404     E(NOE )=30.592     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1527.191        E(kin)=782.038       temperature=975.314    |
 | Etotal =745.153    grad(E)=58.321     E(BOND)=224.666    E(ANGL)=335.900    |
 | E(IMPR)=105.532    E(VDW )=15.010     E(CDIH)=40.217     E(NOE )=23.827     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1563.306        E(kin)=783.175       temperature=976.732    |
 | Etotal =780.131    grad(E)=62.879     E(BOND)=221.498    E(ANGL)=360.708    |
 | E(IMPR)=104.820    E(VDW )=16.026     E(CDIH)=44.691     E(NOE )=32.388     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1531.340        E(kin)=808.145       temperature=1007.874   |
 | Etotal =723.195    grad(E)=60.627     E(BOND)=226.679    E(ANGL)=314.587    |
 | E(IMPR)=83.948     E(VDW )=19.250     E(CDIH)=39.626     E(NOE )=39.104     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1555.475        E(kin)=795.808       temperature=992.488    |
 | Etotal =759.666    grad(E)=59.644     E(BOND)=222.306    E(ANGL)=363.094    |
 | E(IMPR)=74.123     E(VDW )=20.436     E(CDIH)=48.556     E(NOE )=31.152     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1565.752        E(kin)=830.306       temperature=1035.512   |
 | Etotal =735.446    grad(E)=58.721     E(BOND)=212.606    E(ANGL)=339.423    |
 | E(IMPR)=82.083     E(VDW )=22.049     E(CDIH)=49.912     E(NOE )=29.373     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1533.036        E(kin)=803.525       temperature=1002.112   |
 | Etotal =729.511    grad(E)=58.926     E(BOND)=228.080    E(ANGL)=337.124    |
 | E(IMPR)=73.927     E(VDW )=20.876     E(CDIH)=41.188     E(NOE )=28.314     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1543.382        E(kin)=793.534       temperature=989.652    |
 | Etotal =749.848    grad(E)=60.621     E(BOND)=229.147    E(ANGL)=376.942    |
 | E(IMPR)=63.989     E(VDW )=19.740     E(CDIH)=38.728     E(NOE )=21.301     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1530.629        E(kin)=766.117       temperature=955.459    |
 | Etotal =764.512    grad(E)=61.030     E(BOND)=242.166    E(ANGL)=361.520    |
 | E(IMPR)=81.989     E(VDW )=20.542     E(CDIH)=42.514     E(NOE )=15.781     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1547.789        E(kin)=788.979       temperature=983.971    |
 | Etotal =758.810    grad(E)=62.201     E(BOND)=238.775    E(ANGL)=356.783    |
 | E(IMPR)=70.967     E(VDW )=21.073     E(CDIH)=45.571     E(NOE )=25.639     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1585.821        E(kin)=810.746       temperature=1011.118   |
 | Etotal =775.075    grad(E)=61.077     E(BOND)=219.868    E(ANGL)=362.679    |
 | E(IMPR)=107.379    E(VDW )=21.088     E(CDIH)=54.804     E(NOE )=9.257      |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1563.046        E(kin)=762.064       temperature=950.404    |
 | Etotal =800.982    grad(E)=63.437     E(BOND)=252.904    E(ANGL)=370.888    |
 | E(IMPR)=94.504     E(VDW )=20.060     E(CDIH)=46.905     E(NOE )=15.721     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1537.803        E(kin)=786.301       temperature=980.631    |
 | Etotal =751.502    grad(E)=60.730     E(BOND)=219.304    E(ANGL)=355.768    |
 | E(IMPR)=90.215     E(VDW )=17.697     E(CDIH)=37.024     E(NOE )=31.494     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1535.855        E(kin)=804.781       temperature=1003.678   |
 | Etotal =731.073    grad(E)=60.611     E(BOND)=224.102    E(ANGL)=360.018    |
 | E(IMPR)=82.381     E(VDW )=18.332     E(CDIH)=37.022     E(NOE )=9.218      |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1525.601        E(kin)=802.938       temperature=1001.380   |
 | Etotal =722.663    grad(E)=58.369     E(BOND)=218.003    E(ANGL)=347.549    |
 | E(IMPR)=70.989     E(VDW )=18.991     E(CDIH)=46.033     E(NOE )=21.097     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1510.918        E(kin)=778.674       temperature=971.119    |
 | Etotal =732.244    grad(E)=61.161     E(BOND)=238.069    E(ANGL)=346.239    |
 | E(IMPR)=61.692     E(VDW )=18.674     E(CDIH)=42.632     E(NOE )=24.938     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1550.007        E(kin)=818.313       temperature=1020.554   |
 | Etotal =731.694    grad(E)=61.131     E(BOND)=229.843    E(ANGL)=330.020    |
 | E(IMPR)=77.859     E(VDW )=18.199     E(CDIH)=39.127     E(NOE )=36.646     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1485.039        E(kin)=789.261       temperature=984.323    |
 | Etotal =695.778    grad(E)=60.754     E(BOND)=255.725    E(ANGL)=292.728    |
 | E(IMPR)=68.184     E(VDW )=18.330     E(CDIH)=28.863     E(NOE )=31.949     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1517.595        E(kin)=786.302       temperature=980.632    |
 | Etotal =731.293    grad(E)=61.708     E(BOND)=234.105    E(ANGL)=336.130    |
 | E(IMPR)=77.583     E(VDW )=20.958     E(CDIH)=33.956     E(NOE )=28.562     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1521.282        E(kin)=833.001       temperature=1038.873   |
 | Etotal =688.281    grad(E)=60.487     E(BOND)=217.018    E(ANGL)=323.719    |
 | E(IMPR)=59.244     E(VDW )=21.467     E(CDIH)=49.211     E(NOE )=17.622     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1534.880        E(kin)=775.911       temperature=967.674    |
 | Etotal =758.969    grad(E)=60.666     E(BOND)=237.263    E(ANGL)=349.641    |
 | E(IMPR)=76.633     E(VDW )=21.901     E(CDIH)=52.684     E(NOE )=20.847     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1572.884        E(kin)=796.870       temperature=993.812    |
 | Etotal =776.014    grad(E)=63.717     E(BOND)=248.386    E(ANGL)=348.809    |
 | E(IMPR)=83.470     E(VDW )=21.552     E(CDIH)=55.844     E(NOE )=17.953     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1550.390        E(kin)=778.846       temperature=971.334    |
 | Etotal =771.544    grad(E)=63.428     E(BOND)=217.892    E(ANGL)=384.780    |
 | E(IMPR)=88.391     E(VDW )=19.966     E(CDIH)=44.067     E(NOE )=16.448     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1541.718        E(kin)=764.747       temperature=953.750    |
 | Etotal =776.972    grad(E)=62.362     E(BOND)=237.574    E(ANGL)=361.153    |
 | E(IMPR)=84.119     E(VDW )=19.918     E(CDIH)=39.854     E(NOE )=34.353     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1571.624        E(kin)=798.102       temperature=995.349    |
 | Etotal =773.522    grad(E)=63.547     E(BOND)=248.312    E(ANGL)=367.509    |
 | E(IMPR)=71.804     E(VDW )=18.913     E(CDIH)=29.353     E(NOE )=37.631     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1553.680        E(kin)=796.732       temperature=993.640    |
 | Etotal =756.948    grad(E)=61.783     E(BOND)=232.959    E(ANGL)=342.464    |
 | E(IMPR)=76.052     E(VDW )=17.747     E(CDIH)=47.667     E(NOE )=40.058     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1549.296        E(kin)=779.152       temperature=971.715    |
 | Etotal =770.145    grad(E)=64.159     E(BOND)=252.299    E(ANGL)=350.449    |
 | E(IMPR)=77.206     E(VDW )=17.460     E(CDIH)=43.105     E(NOE )=29.625     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1547.090        E(kin)=763.286       temperature=951.928    |
 | Etotal =783.804    grad(E)=63.652     E(BOND)=246.391    E(ANGL)=370.178    |
 | E(IMPR)=77.034     E(VDW )=16.109     E(CDIH)=53.264     E(NOE )=20.827     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1551.981        E(kin)=814.233       temperature=1015.466   |
 | Etotal =737.748    grad(E)=60.744     E(BOND)=221.178    E(ANGL)=356.748    |
 | E(IMPR)=73.012     E(VDW )=18.491     E(CDIH)=56.025     E(NOE )=12.294     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1560.619        E(kin)=832.453       temperature=1038.189   |
 | Etotal =728.165    grad(E)=64.455     E(BOND)=249.376    E(ANGL)=311.224    |
 | E(IMPR)=60.352     E(VDW )=20.565     E(CDIH)=66.815     E(NOE )=19.834     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1553.327        E(kin)=779.857       temperature=972.594    |
 | Etotal =773.470    grad(E)=64.408     E(BOND)=256.310    E(ANGL)=350.495    |
 | E(IMPR)=70.940     E(VDW )=21.197     E(CDIH)=57.230     E(NOE )=17.298     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1529.615        E(kin)=813.374       temperature=1014.395   |
 | Etotal =716.241    grad(E)=61.395     E(BOND)=243.296    E(ANGL)=318.174    |
 | E(IMPR)=73.663     E(VDW )=22.437     E(CDIH)=37.792     E(NOE )=20.879     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1546.536        E(kin)=830.923       temperature=1036.281   |
 | Etotal =715.612    grad(E)=62.270     E(BOND)=242.256    E(ANGL)=298.895    |
 | E(IMPR)=65.329     E(VDW )=23.378     E(CDIH)=52.122     E(NOE )=33.632     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1544.030        E(kin)=796.596       temperature=993.470    |
 | Etotal =747.434    grad(E)=62.677     E(BOND)=242.401    E(ANGL)=339.871    |
 | E(IMPR)=67.181     E(VDW )=21.514     E(CDIH)=60.539     E(NOE )=15.927     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1550.241        E(kin)=770.088       temperature=960.411    |
 | Etotal =780.153    grad(E)=63.171     E(BOND)=233.977    E(ANGL)=371.446    |
 | E(IMPR)=92.894     E(VDW )=19.933     E(CDIH)=40.317     E(NOE )=21.586     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1529.451        E(kin)=793.625       temperature=989.766    |
 | Etotal =735.826    grad(E)=60.743     E(BOND)=245.674    E(ANGL)=333.219    |
 | E(IMPR)=75.384     E(VDW )=19.599     E(CDIH)=41.145     E(NOE )=20.804     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1524.376        E(kin)=829.175       temperature=1034.101   |
 | Etotal =695.201    grad(E)=60.121     E(BOND)=223.125    E(ANGL)=317.772    |
 | E(IMPR)=54.305     E(VDW )=19.193     E(CDIH)=53.613     E(NOE )=27.192     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1535.812        E(kin)=783.929       temperature=977.673    |
 | Etotal =751.883    grad(E)=62.744     E(BOND)=237.567    E(ANGL)=350.283    |
 | E(IMPR)=82.003     E(VDW )=17.157     E(CDIH)=41.505     E(NOE )=23.369     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1570.493        E(kin)=812.292       temperature=1013.045   |
 | Etotal =758.201    grad(E)=62.301     E(BOND)=229.659    E(ANGL)=371.138    |
 | E(IMPR)=53.005     E(VDW )=16.745     E(CDIH)=49.423     E(NOE )=38.230     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1556.494        E(kin)=817.615       temperature=1019.684   |
 | Etotal =738.879    grad(E)=62.792     E(BOND)=223.431    E(ANGL)=347.233    |
 | E(IMPR)=71.842     E(VDW )=15.897     E(CDIH)=50.113     E(NOE )=30.363     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1568.119        E(kin)=794.789       temperature=991.217    |
 | Etotal =773.329    grad(E)=60.444     E(BOND)=223.166    E(ANGL)=376.549    |
 | E(IMPR)=94.533     E(VDW )=15.747     E(CDIH)=42.918     E(NOE )=20.417     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1562.744        E(kin)=842.049       temperature=1050.157   |
 | Etotal =720.695    grad(E)=60.939     E(BOND)=255.580    E(ANGL)=317.020    |
 | E(IMPR)=54.622     E(VDW )=18.261     E(CDIH)=49.774     E(NOE )=25.437     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1548.344        E(kin)=810.881       temperature=1011.286   |
 | Etotal =737.463    grad(E)=61.231     E(BOND)=229.003    E(ANGL)=351.166    |
 | E(IMPR)=61.750     E(VDW )=17.504     E(CDIH)=49.517     E(NOE )=28.524     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1564.270        E(kin)=753.583       temperature=939.827    |
 | Etotal =810.687    grad(E)=65.617     E(BOND)=270.865    E(ANGL)=367.732    |
 | E(IMPR)=82.229     E(VDW )=19.377     E(CDIH)=50.211     E(NOE )=20.273     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1544.920        E(kin)=804.041       temperature=1002.756   |
 | Etotal =740.879    grad(E)=59.255     E(BOND)=207.450    E(ANGL)=367.006    |
 | E(IMPR)=79.378     E(VDW )=20.693     E(CDIH)=52.130     E(NOE )=14.223     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1582.217        E(kin)=817.993       temperature=1020.155   |
 | Etotal =764.224    grad(E)=61.938     E(BOND)=238.652    E(ANGL)=341.416    |
 | E(IMPR)=77.007     E(VDW )=22.225     E(CDIH)=59.563     E(NOE )=25.361     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1571.571        E(kin)=755.780       temperature=942.567    |
 | Etotal =815.791    grad(E)=65.422     E(BOND)=273.269    E(ANGL)=375.227    |
 | E(IMPR)=78.157     E(VDW )=23.261     E(CDIH)=48.148     E(NOE )=17.729     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1541.068        E(kin)=803.886       temperature=1002.563   |
 | Etotal =737.182    grad(E)=60.931     E(BOND)=254.048    E(ANGL)=321.231    |
 | E(IMPR)=67.929     E(VDW )=24.617     E(CDIH)=43.613     E(NOE )=25.743     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1545.154        E(kin)=780.215       temperature=973.040    |
 | Etotal =764.940    grad(E)=64.231     E(BOND)=256.552    E(ANGL)=328.522    |
 | E(IMPR)=90.075     E(VDW )=22.087     E(CDIH)=42.059     E(NOE )=25.644     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1555.614        E(kin)=777.621       temperature=969.805    |
 | Etotal =777.993    grad(E)=64.590     E(BOND)=240.976    E(ANGL)=371.783    |
 | E(IMPR)=76.895     E(VDW )=23.358     E(CDIH)=43.339     E(NOE )=21.642     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1588.745        E(kin)=818.945       temperature=1021.343   |
 | Etotal =769.799    grad(E)=62.256     E(BOND)=235.366    E(ANGL)=368.864    |
 | E(IMPR)=84.896     E(VDW )=25.411     E(CDIH)=45.488     E(NOE )=9.774      |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1542.920        E(kin)=796.818       temperature=993.747    |
 | Etotal =746.103    grad(E)=61.778     E(BOND)=242.058    E(ANGL)=360.880    |
 | E(IMPR)=71.072     E(VDW )=26.135     E(CDIH)=36.007     E(NOE )=9.950      |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1575.348        E(kin)=860.566       temperature=1073.250   |
 | Etotal =714.783    grad(E)=58.759     E(BOND)=215.354    E(ANGL)=338.244    |
 | E(IMPR)=73.055     E(VDW )=27.999     E(CDIH)=41.097     E(NOE )=19.034     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1549.817        E(kin)=823.101       temperature=1026.526   |
 | Etotal =726.716    grad(E)=61.310     E(BOND)=256.577    E(ANGL)=306.673    |
 | E(IMPR)=77.990     E(VDW )=28.813     E(CDIH)=42.203     E(NOE )=14.459     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1542.180        E(kin)=826.830       temperature=1031.176   |
 | Etotal =715.350    grad(E)=62.362     E(BOND)=230.206    E(ANGL)=333.775    |
 | E(IMPR)=64.066     E(VDW )=26.345     E(CDIH)=40.594     E(NOE )=20.364     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1567.691        E(kin)=863.209       temperature=1076.546   |
 | Etotal =704.482    grad(E)=57.048     E(BOND)=202.689    E(ANGL)=322.986    |
 | E(IMPR)=86.852     E(VDW )=25.900     E(CDIH)=36.186     E(NOE )=29.869     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1593.697        E(kin)=799.873       temperature=997.557    |
 | Etotal =793.824    grad(E)=62.395     E(BOND)=238.141    E(ANGL)=379.965    |
 | E(IMPR)=78.646     E(VDW )=25.944     E(CDIH)=40.732     E(NOE )=30.395     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1566.724        E(kin)=821.241       temperature=1024.207   |
 | Etotal =745.483    grad(E)=58.198     E(BOND)=206.504    E(ANGL)=341.394    |
 | E(IMPR)=100.454    E(VDW )=28.501     E(CDIH)=44.281     E(NOE )=24.349     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1566.662        E(kin)=763.207       temperature=951.830    |
 | Etotal =803.455    grad(E)=66.635     E(BOND)=263.161    E(ANGL)=357.639    |
 | E(IMPR)=92.733     E(VDW )=32.774     E(CDIH)=38.121     E(NOE )=19.027     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1579.097        E(kin)=786.312       temperature=980.645    |
 | Etotal =792.785    grad(E)=60.236     E(BOND)=223.338    E(ANGL)=396.613    |
 | E(IMPR)=93.744     E(VDW )=34.883     E(CDIH)=27.505     E(NOE )=16.701     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1573.170        E(kin)=792.273       temperature=988.079    |
 | Etotal =780.897    grad(E)=62.425     E(BOND)=276.787    E(ANGL)=354.208    |
 | E(IMPR)=69.916     E(VDW )=35.693     E(CDIH)=34.417     E(NOE )=9.877      |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1575.722        E(kin)=771.147       temperature=961.732    |
 | Etotal =804.575    grad(E)=65.001     E(BOND)=251.870    E(ANGL)=394.606    |
 | E(IMPR)=71.359     E(VDW )=36.758     E(CDIH)=27.035     E(NOE )=22.946     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1563.527        E(kin)=806.947       temperature=1006.380   |
 | Etotal =756.580    grad(E)=59.614     E(BOND)=236.686    E(ANGL)=350.314    |
 | E(IMPR)=82.799     E(VDW )=34.075     E(CDIH)=33.307     E(NOE )=19.398     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1570.804        E(kin)=805.914       temperature=1005.091   |
 | Etotal =764.891    grad(E)=62.975     E(BOND)=244.978    E(ANGL)=360.524    |
 | E(IMPR)=66.833     E(VDW )=33.708     E(CDIH)=35.195     E(NOE )=23.651     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1554.245        E(kin)=797.142       temperature=994.151    |
 | Etotal =757.103    grad(E)=62.453     E(BOND)=218.385    E(ANGL)=349.213    |
 | E(IMPR)=98.640     E(VDW )=33.560     E(CDIH)=41.008     E(NOE )=16.297     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1582.624        E(kin)=772.866       temperature=963.876    |
 | Etotal =809.758    grad(E)=62.769     E(BOND)=256.599    E(ANGL)=355.855    |
 | E(IMPR)=81.277     E(VDW )=34.421     E(CDIH)=60.862     E(NOE )=20.744     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1578.149        E(kin)=791.414       temperature=987.008    |
 | Etotal =786.735    grad(E)=62.427     E(BOND)=231.780    E(ANGL)=382.825    |
 | E(IMPR)=77.572     E(VDW )=33.856     E(CDIH)=46.753     E(NOE )=13.949     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1581.098        E(kin)=816.822       temperature=1018.695   |
 | Etotal =764.276    grad(E)=62.173     E(BOND)=244.752    E(ANGL)=343.462    |
 | E(IMPR)=75.081     E(VDW )=34.370     E(CDIH)=55.107     E(NOE )=11.504     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1608.091        E(kin)=737.897       temperature=920.264    |
 | Etotal =870.194    grad(E)=67.013     E(BOND)=274.590    E(ANGL)=379.400    |
 | E(IMPR)=101.162    E(VDW )=35.762     E(CDIH)=56.680     E(NOE )=22.600     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1596.069        E(kin)=800.036       temperature=997.761    |
 | Etotal =796.033    grad(E)=63.135     E(BOND)=232.623    E(ANGL)=360.956    |
 | E(IMPR)=99.713     E(VDW )=36.449     E(CDIH)=50.662     E(NOE )=15.630     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1594.216        E(kin)=793.653       temperature=989.800    |
 | Etotal =800.563    grad(E)=64.160     E(BOND)=265.741    E(ANGL)=349.978    |
 | E(IMPR)=69.609     E(VDW )=37.574     E(CDIH)=48.292     E(NOE )=29.370     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1610.354        E(kin)=803.343       temperature=1001.885   |
 | Etotal =807.011    grad(E)=63.720     E(BOND)=217.907    E(ANGL)=364.264    |
 | E(IMPR)=98.924     E(VDW )=37.590     E(CDIH)=55.776     E(NOE )=32.549     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1606.078        E(kin)=823.918       temperature=1027.545   |
 | Etotal =782.160    grad(E)=63.787     E(BOND)=225.947    E(ANGL)=359.101    |
 | E(IMPR)=79.062     E(VDW )=37.832     E(CDIH)=58.007     E(NOE )=22.211     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1616.840        E(kin)=811.319       temperature=1011.833   |
 | Etotal =805.521    grad(E)=60.995     E(BOND)=247.114    E(ANGL)=335.441    |
 | E(IMPR)=88.223     E(VDW )=38.343     E(CDIH)=77.165     E(NOE )=19.235     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1629.366        E(kin)=828.149       temperature=1032.821   |
 | Etotal =801.218    grad(E)=64.261     E(BOND)=244.287    E(ANGL)=345.666    |
 | E(IMPR)=67.403     E(VDW )=37.008     E(CDIH)=85.428     E(NOE )=21.426     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1623.197        E(kin)=771.345       temperature=961.979    |
 | Etotal =851.852    grad(E)=64.375     E(BOND)=261.129    E(ANGL)=391.786    |
 | E(IMPR)=74.401     E(VDW )=36.941     E(CDIH)=76.801     E(NOE )=10.795     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1650.817        E(kin)=800.736       temperature=998.633    |
 | Etotal =850.081    grad(E)=64.459     E(BOND)=259.211    E(ANGL)=384.642    |
 | E(IMPR)=84.119     E(VDW )=40.741     E(CDIH)=63.692     E(NOE )=17.676     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1629.479        E(kin)=793.257       temperature=989.307    |
 | Etotal =836.221    grad(E)=64.246     E(BOND)=251.407    E(ANGL)=372.916    |
 | E(IMPR)=81.686     E(VDW )=44.258     E(CDIH)=65.603     E(NOE )=20.350     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1660.589        E(kin)=814.426       temperature=1015.707   |
 | Etotal =846.163    grad(E)=62.881     E(BOND)=255.779    E(ANGL)=397.883    |
 | E(IMPR)=85.867     E(VDW )=44.059     E(CDIH)=45.831     E(NOE )=16.744     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1640.026        E(kin)=840.281       temperature=1047.952   |
 | Etotal =799.745    grad(E)=62.271     E(BOND)=244.001    E(ANGL)=355.063    |
 | E(IMPR)=91.761     E(VDW )=44.094     E(CDIH)=52.801     E(NOE )=12.025     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1619.560        E(kin)=842.899       temperature=1051.217   |
 | Etotal =776.660    grad(E)=60.358     E(BOND)=223.632    E(ANGL)=379.490    |
 | E(IMPR)=64.512     E(VDW )=38.693     E(CDIH)=53.220     E(NOE )=17.113     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1627.690        E(kin)=779.721       temperature=972.425    |
 | Etotal =847.969    grad(E)=62.728     E(BOND)=262.302    E(ANGL)=403.481    |
 | E(IMPR)=65.190     E(VDW )=38.773     E(CDIH)=57.169     E(NOE )=21.054     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1629.984        E(kin)=829.649       temperature=1034.692   |
 | Etotal =800.336    grad(E)=62.683     E(BOND)=264.988    E(ANGL)=362.373    |
 | E(IMPR)=67.045     E(VDW )=38.121     E(CDIH)=55.118     E(NOE )=12.689     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1576.505        E(kin)=805.888       temperature=1005.058   |
 | Etotal =770.617    grad(E)=59.830     E(BOND)=236.449    E(ANGL)=351.613    |
 | E(IMPR)=93.766     E(VDW )=35.366     E(CDIH)=39.662     E(NOE )=13.761     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1611.096        E(kin)=795.479       temperature=992.077    |
 | Etotal =815.617    grad(E)=65.329     E(BOND)=273.069    E(ANGL)=362.257    |
 | E(IMPR)=74.172     E(VDW )=34.835     E(CDIH)=54.953     E(NOE )=16.330     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1600.229        E(kin)=797.935       temperature=995.140    |
 | Etotal =802.294    grad(E)=63.877     E(BOND)=271.666    E(ANGL)=363.246    |
 | E(IMPR)=64.246     E(VDW )=32.364     E(CDIH)=56.541     E(NOE )=14.231     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1567.139        E(kin)=786.182       temperature=980.482    |
 | Etotal =780.957    grad(E)=63.666     E(BOND)=240.124    E(ANGL)=387.106    |
 | E(IMPR)=75.253     E(VDW )=27.148     E(CDIH)=34.722     E(NOE )=16.605     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1568.880        E(kin)=846.184       temperature=1055.315   |
 | Etotal =722.695    grad(E)=61.356     E(BOND)=265.570    E(ANGL)=304.196    |
 | E(IMPR)=74.446     E(VDW )=24.496     E(CDIH)=35.377     E(NOE )=18.609     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1543.889        E(kin)=813.908       temperature=1015.061   |
 | Etotal =729.980    grad(E)=61.633     E(BOND)=223.633    E(ANGL)=343.073    |
 | E(IMPR)=73.322     E(VDW )=23.211     E(CDIH)=44.284     E(NOE )=22.456     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1560.501        E(kin)=820.927       temperature=1023.815   |
 | Etotal =739.574    grad(E)=60.935     E(BOND)=210.055    E(ANGL)=374.492    |
 | E(IMPR)=74.806     E(VDW )=22.466     E(CDIH)=41.194     E(NOE )=16.561     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1568.454        E(kin)=839.058       temperature=1046.427   |
 | Etotal =729.396    grad(E)=61.953     E(BOND)=251.449    E(ANGL)=334.007    |
 | E(IMPR)=73.269     E(VDW )=22.162     E(CDIH)=28.194     E(NOE )=20.315     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1579.982        E(kin)=764.945       temperature=953.997    |
 | Etotal =815.037    grad(E)=66.223     E(BOND)=284.989    E(ANGL)=384.929    |
 | E(IMPR)=70.347     E(VDW )=22.870     E(CDIH)=30.422     E(NOE )=21.479     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1571.254        E(kin)=783.159       temperature=976.713    |
 | Etotal =788.095    grad(E)=65.115     E(BOND)=259.220    E(ANGL)=371.494    |
 | E(IMPR)=82.008     E(VDW )=23.290     E(CDIH)=30.116     E(NOE )=21.967     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1594.050        E(kin)=769.508       temperature=959.687    |
 | Etotal =824.542    grad(E)=64.476     E(BOND)=264.928    E(ANGL)=415.637    |
 | E(IMPR)=60.583     E(VDW )=24.137     E(CDIH)=33.645     E(NOE )=25.613     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1594.958        E(kin)=847.399       temperature=1056.829   |
 | Etotal =747.560    grad(E)=62.226     E(BOND)=239.974    E(ANGL)=345.012    |
 | E(IMPR)=77.896     E(VDW )=24.594     E(CDIH)=34.796     E(NOE )=25.288     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1557.843        E(kin)=790.292       temperature=985.608    |
 | Etotal =767.551    grad(E)=62.392     E(BOND)=241.103    E(ANGL)=381.373    |
 | E(IMPR)=66.251     E(VDW )=25.881     E(CDIH)=39.735     E(NOE )=13.207     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1571.140        E(kin)=850.070       temperature=1060.160   |
 | Etotal =721.070    grad(E)=60.321     E(BOND)=238.409    E(ANGL)=324.480    |
 | E(IMPR)=80.905     E(VDW )=28.090     E(CDIH)=38.984     E(NOE )=10.201     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1565.685        E(kin)=835.994       temperature=1042.605   |
 | Etotal =729.692    grad(E)=58.668     E(BOND)=217.921    E(ANGL)=362.327    |
 | E(IMPR)=70.930     E(VDW )=27.146     E(CDIH)=33.314     E(NOE )=18.053     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1544.967        E(kin)=797.078       temperature=994.071    |
 | Etotal =747.889    grad(E)=64.352     E(BOND)=255.983    E(ANGL)=332.366    |
 | E(IMPR)=75.670     E(VDW )=26.871     E(CDIH)=40.181     E(NOE )=16.818     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1554.050        E(kin)=756.401       temperature=943.341    |
 | Etotal =797.649    grad(E)=64.178     E(BOND)=277.976    E(ANGL)=363.735    |
 | E(IMPR)=65.384     E(VDW )=25.029     E(CDIH)=44.892     E(NOE )=20.634     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1580.533        E(kin)=807.836       temperature=1007.488   |
 | Etotal =772.697    grad(E)=63.979     E(BOND)=238.211    E(ANGL)=367.819    |
 | E(IMPR)=75.514     E(VDW )=24.627     E(CDIH)=38.636     E(NOE )=27.890     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1566.619        E(kin)=792.212       temperature=988.004    |
 | Etotal =774.407    grad(E)=64.316     E(BOND)=271.711    E(ANGL)=331.250    |
 | E(IMPR)=87.656     E(VDW )=25.959     E(CDIH)=41.543     E(NOE )=16.287     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1592.000        E(kin)=798.509       temperature=995.856    |
 | Etotal =793.491    grad(E)=63.422     E(BOND)=250.137    E(ANGL)=387.011    |
 | E(IMPR)=64.308     E(VDW )=26.065     E(CDIH)=50.454     E(NOE )=15.516     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1578.489        E(kin)=774.248       temperature=965.599    |
 | Etotal =804.241    grad(E)=63.821     E(BOND)=238.037    E(ANGL)=377.658    |
 | E(IMPR)=103.811    E(VDW )=24.153     E(CDIH)=43.352     E(NOE )=17.231     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1542.946        E(kin)=831.247       temperature=1036.685   |
 | Etotal =711.699    grad(E)=58.764     E(BOND)=221.228    E(ANGL)=342.197    |
 | E(IMPR)=59.171     E(VDW )=20.061     E(CDIH)=31.448     E(NOE )=37.594     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1560.211        E(kin)=840.467       temperature=1048.183   |
 | Etotal =719.745    grad(E)=63.040     E(BOND)=260.395    E(ANGL)=322.782    |
 | E(IMPR)=65.709     E(VDW )=19.070     E(CDIH)=31.694     E(NOE )=20.094     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1562.706        E(kin)=812.362       temperature=1013.133   |
 | Etotal =750.344    grad(E)=62.081     E(BOND)=248.184    E(ANGL)=354.088    |
 | E(IMPR)=78.738     E(VDW )=16.401     E(CDIH)=32.757     E(NOE )=20.176     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1549.688        E(kin)=819.615       temperature=1022.179   |
 | Etotal =730.072    grad(E)=59.951     E(BOND)=234.418    E(ANGL)=373.163    |
 | E(IMPR)=56.609     E(VDW )=16.449     E(CDIH)=40.435     E(NOE )=8.998      |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1542.792        E(kin)=746.643       temperature=931.172    |
 | Etotal =796.149    grad(E)=63.271     E(BOND)=268.166    E(ANGL)=377.213    |
 | E(IMPR)=68.350     E(VDW )=17.640     E(CDIH)=48.258     E(NOE )=16.522     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1555.019        E(kin)=846.168       temperature=1055.294   |
 | Etotal =708.851    grad(E)=61.592     E(BOND)=250.081    E(ANGL)=308.604    |
 | E(IMPR)=62.456     E(VDW )=17.873     E(CDIH)=53.111     E(NOE )=16.725     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1583.465        E(kin)=815.466       temperature=1017.004   |
 | Etotal =767.999    grad(E)=62.253     E(BOND)=260.040    E(ANGL)=345.814    |
 | E(IMPR)=70.367     E(VDW )=18.688     E(CDIH)=35.997     E(NOE )=37.093     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1595.150        E(kin)=824.515       temperature=1028.289   |
 | Etotal =770.635    grad(E)=62.356     E(BOND)=242.437    E(ANGL)=355.658    |
 | E(IMPR)=74.993     E(VDW )=17.926     E(CDIH)=30.894     E(NOE )=48.726     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1595.563        E(kin)=813.325       temperature=1014.334   |
 | Etotal =782.238    grad(E)=62.404     E(BOND)=213.033    E(ANGL)=410.801    |
 | E(IMPR)=54.597     E(VDW )=16.199     E(CDIH)=29.525     E(NOE )=58.084     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1606.414        E(kin)=800.529       temperature=998.376    |
 | Etotal =805.884    grad(E)=63.954     E(BOND)=244.590    E(ANGL)=384.887    |
 | E(IMPR)=74.086     E(VDW )=15.029     E(CDIH)=23.528     E(NOE )=63.764     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1580.806        E(kin)=814.809       temperature=1016.185   |
 | Etotal =765.997    grad(E)=63.146     E(BOND)=262.356    E(ANGL)=339.811    |
 | E(IMPR)=72.690     E(VDW )=15.066     E(CDIH)=22.183     E(NOE )=53.891     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1588.350        E(kin)=813.515       temperature=1014.571   |
 | Etotal =774.835    grad(E)=64.520     E(BOND)=283.888    E(ANGL)=334.473    |
 | E(IMPR)=63.770     E(VDW )=16.557     E(CDIH)=24.894     E(NOE )=51.254     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1576.190        E(kin)=810.267       temperature=1010.521   |
 | Etotal =765.923    grad(E)=61.838     E(BOND)=243.601    E(ANGL)=368.744    |
 | E(IMPR)=59.379     E(VDW )=16.683     E(CDIH)=32.879     E(NOE )=44.637     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1574.586        E(kin)=788.807       temperature=983.757    |
 | Etotal =785.779    grad(E)=63.749     E(BOND)=246.668    E(ANGL)=374.376    |
 | E(IMPR)=72.969     E(VDW )=15.870     E(CDIH)=29.699     E(NOE )=46.196     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1570.635        E(kin)=815.772       temperature=1017.385   |
 | Etotal =754.864    grad(E)=61.496     E(BOND)=244.719    E(ANGL)=348.197    |
 | E(IMPR)=52.894     E(VDW )=15.967     E(CDIH)=25.628     E(NOE )=67.458     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1599.554        E(kin)=788.705       temperature=983.629    |
 | Etotal =810.849    grad(E)=62.837     E(BOND)=236.849    E(ANGL)=401.602    |
 | E(IMPR)=68.808     E(VDW )=15.817     E(CDIH)=29.957     E(NOE )=57.816     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1608.025        E(kin)=797.299       temperature=994.348    |
 | Etotal =810.726    grad(E)=61.808     E(BOND)=233.191    E(ANGL)=381.512    |
 | E(IMPR)=81.045     E(VDW )=16.188     E(CDIH)=38.509     E(NOE )=60.281     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1623.561        E(kin)=803.006       temperature=1001.465   |
 | Etotal =820.555    grad(E)=61.622     E(BOND)=244.769    E(ANGL)=388.067    |
 | E(IMPR)=74.658     E(VDW )=16.898     E(CDIH)=52.918     E(NOE )=43.246     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1606.336        E(kin)=798.611       temperature=995.983    |
 | Etotal =807.726    grad(E)=64.078     E(BOND)=254.353    E(ANGL)=380.641    |
 | E(IMPR)=70.042     E(VDW )=16.343     E(CDIH)=39.185     E(NOE )=47.162     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1585.393        E(kin)=806.313       temperature=1005.588   |
 | Etotal =779.081    grad(E)=61.727     E(BOND)=254.618    E(ANGL)=348.824    |
 | E(IMPR)=66.781     E(VDW )=17.067     E(CDIH)=39.953     E(NOE )=51.838     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1604.996        E(kin)=828.246       temperature=1032.943   |
 | Etotal =776.750    grad(E)=61.487     E(BOND)=213.825    E(ANGL)=364.387    |
 | E(IMPR)=88.789     E(VDW )=17.294     E(CDIH)=52.127     E(NOE )=40.328     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1586.853        E(kin)=827.726       temperature=1032.294   |
 | Etotal =759.127    grad(E)=62.696     E(BOND)=261.074    E(ANGL)=338.818    |
 | E(IMPR)=66.386     E(VDW )=16.750     E(CDIH)=32.805     E(NOE )=43.293     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1580.395        E(kin)=804.878       temperature=1003.799   |
 | Etotal =775.517    grad(E)=62.064     E(BOND)=260.710    E(ANGL)=353.473    |
 | E(IMPR)=62.363     E(VDW )=16.713     E(CDIH)=32.647     E(NOE )=49.612     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1582.542        E(kin)=791.384       temperature=986.971    |
 | Etotal =791.158    grad(E)=65.118     E(BOND)=250.920    E(ANGL)=347.665    |
 | E(IMPR)=81.399     E(VDW )=19.514     E(CDIH)=39.046     E(NOE )=52.615     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1591.701        E(kin)=792.301       temperature=988.114    |
 | Etotal =799.400    grad(E)=62.543     E(BOND)=259.947    E(ANGL)=354.462    |
 | E(IMPR)=76.316     E(VDW )=22.857     E(CDIH)=35.086     E(NOE )=50.732     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1608.534        E(kin)=791.460       temperature=987.065    |
 | Etotal =817.074    grad(E)=64.748     E(BOND)=245.455    E(ANGL)=385.429    |
 | E(IMPR)=74.662     E(VDW )=26.910     E(CDIH)=31.969     E(NOE )=52.649     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1600.857        E(kin)=862.657       temperature=1075.858   |
 | Etotal =738.200    grad(E)=59.684     E(BOND)=251.238    E(ANGL)=338.596    |
 | E(IMPR)=57.146     E(VDW )=30.425     E(CDIH)=27.678     E(NOE )=33.116     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1602.871        E(kin)=792.686       temperature=988.595    |
 | Etotal =810.185    grad(E)=63.959     E(BOND)=253.039    E(ANGL)=379.724    |
 | E(IMPR)=81.338     E(VDW )=28.155     E(CDIH)=40.582     E(NOE )=27.347     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1584.485        E(kin)=809.816       temperature=1009.957   |
 | Etotal =774.670    grad(E)=64.580     E(BOND)=269.651    E(ANGL)=350.130    |
 | E(IMPR)=72.328     E(VDW )=23.492     E(CDIH)=36.489     E(NOE )=22.579     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1580.954        E(kin)=818.905       temperature=1021.293   |
 | Etotal =762.049    grad(E)=63.614     E(BOND)=257.280    E(ANGL)=347.619    |
 | E(IMPR)=74.277     E(VDW )=18.155     E(CDIH)=35.696     E(NOE )=29.024     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1591.973        E(kin)=829.418       temperature=1034.404   |
 | Etotal =762.555    grad(E)=62.885     E(BOND)=241.339    E(ANGL)=357.215    |
 | E(IMPR)=94.662     E(VDW )=16.865     E(CDIH)=43.013     E(NOE )=9.462      |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1584.942        E(kin)=789.602       temperature=984.748    |
 | Etotal =795.340    grad(E)=65.925     E(BOND)=268.769    E(ANGL)=376.974    |
 | E(IMPR)=84.507     E(VDW )=16.135     E(CDIH)=33.759     E(NOE )=15.196     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1586.830        E(kin)=825.690       temperature=1029.754   |
 | Etotal =761.141    grad(E)=65.141     E(BOND)=258.191    E(ANGL)=335.303    |
 | E(IMPR)=80.983     E(VDW )=17.636     E(CDIH)=33.931     E(NOE )=35.096     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1546.601        E(kin)=784.191       temperature=978.000    |
 | Etotal =762.410    grad(E)=66.175     E(BOND)=270.161    E(ANGL)=356.488    |
 | E(IMPR)=71.754     E(VDW )=17.652     E(CDIH)=36.043     E(NOE )=10.313     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1543.252        E(kin)=797.845       temperature=995.028    |
 | Etotal =745.407    grad(E)=64.393     E(BOND)=254.760    E(ANGL)=344.649    |
 | E(IMPR)=84.470     E(VDW )=20.023     E(CDIH)=31.299     E(NOE )=10.207     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1536.971        E(kin)=820.540       temperature=1023.332   |
 | Etotal =716.431    grad(E)=62.112     E(BOND)=248.396    E(ANGL)=335.820    |
 | E(IMPR)=64.123     E(VDW )=20.068     E(CDIH)=24.945     E(NOE )=23.078     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1551.105        E(kin)=804.903       temperature=1003.831   |
 | Etotal =746.201    grad(E)=62.010     E(BOND)=236.218    E(ANGL)=365.943    |
 | E(IMPR)=61.187     E(VDW )=19.889     E(CDIH)=33.586     E(NOE )=29.379     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1579.620        E(kin)=782.248       temperature=975.576    |
 | Etotal =797.372    grad(E)=67.093     E(BOND)=272.618    E(ANGL)=372.788    |
 | E(IMPR)=82.430     E(VDW )=19.794     E(CDIH)=36.161     E(NOE )=13.581     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1589.939        E(kin)=831.039       temperature=1036.426   |
 | Etotal =758.899    grad(E)=63.356     E(BOND)=241.237    E(ANGL)=367.893    |
 | E(IMPR)=82.455     E(VDW )=19.800     E(CDIH)=33.114     E(NOE )=14.400     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1600.292        E(kin)=779.319       temperature=971.923    |
 | Etotal =820.973    grad(E)=67.629     E(BOND)=254.409    E(ANGL)=397.568    |
 | E(IMPR)=97.165     E(VDW )=18.492     E(CDIH)=28.052     E(NOE )=25.287     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1571.032        E(kin)=810.254       temperature=1010.504   |
 | Etotal =760.778    grad(E)=63.449     E(BOND)=280.048    E(ANGL)=332.745    |
 | E(IMPR)=67.875     E(VDW )=17.560     E(CDIH)=34.142     E(NOE )=28.409     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1578.034        E(kin)=820.569       temperature=1023.369   |
 | Etotal =757.464    grad(E)=62.767     E(BOND)=262.602    E(ANGL)=350.783    |
 | E(IMPR)=66.799     E(VDW )=18.512     E(CDIH)=39.436     E(NOE )=19.333     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1576.305        E(kin)=799.991       temperature=997.705    |
 | Etotal =776.314    grad(E)=63.839     E(BOND)=231.700    E(ANGL)=386.664    |
 | E(IMPR)=82.666     E(VDW )=19.063     E(CDIH)=32.918     E(NOE )=23.303     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1582.672        E(kin)=804.240       temperature=1003.004   |
 | Etotal =778.432    grad(E)=64.538     E(BOND)=280.837    E(ANGL)=354.442    |
 | E(IMPR)=74.041     E(VDW )=17.989     E(CDIH)=34.519     E(NOE )=16.605     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1587.790        E(kin)=800.313       temperature=998.107    |
 | Etotal =787.476    grad(E)=65.465     E(BOND)=270.393    E(ANGL)=358.907    |
 | E(IMPR)=95.103     E(VDW )=18.628     E(CDIH)=32.633     E(NOE )=11.812     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1579.084        E(kin)=808.106       temperature=1007.825   |
 | Etotal =770.978    grad(E)=67.734     E(BOND)=259.290    E(ANGL)=368.046    |
 | E(IMPR)=78.145     E(VDW )=21.627     E(CDIH)=30.387     E(NOE )=13.483     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1592.434        E(kin)=807.679       temperature=1007.292   |
 | Etotal =784.756    grad(E)=63.022     E(BOND)=235.828    E(ANGL)=353.544    |
 | E(IMPR)=112.974    E(VDW )=23.149     E(CDIH)=27.263     E(NOE )=31.998     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1606.025        E(kin)=839.554       temperature=1047.046   |
 | Etotal =766.471    grad(E)=62.762     E(BOND)=242.996    E(ANGL)=365.305    |
 | E(IMPR)=80.173     E(VDW )=25.008     E(CDIH)=37.856     E(NOE )=15.132     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1555.021        E(kin)=770.175       temperature=960.519    |
 | Etotal =784.846    grad(E)=63.971     E(BOND)=251.454    E(ANGL)=362.668    |
 | E(IMPR)=90.857     E(VDW )=22.638     E(CDIH)=44.183     E(NOE )=13.047     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1594.977        E(kin)=817.872       temperature=1020.005   |
 | Etotal =777.105    grad(E)=65.626     E(BOND)=243.910    E(ANGL)=380.349    |
 | E(IMPR)=76.162     E(VDW )=20.226     E(CDIH)=42.415     E(NOE )=14.042     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1611.836        E(kin)=793.670       temperature=989.821    |
 | Etotal =818.166    grad(E)=67.355     E(BOND)=300.762    E(ANGL)=363.656    |
 | E(IMPR)=80.236     E(VDW )=16.706     E(CDIH)=41.885     E(NOE )=14.921     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1578.333        E(kin)=800.196       temperature=997.960    |
 | Etotal =778.137    grad(E)=64.609     E(BOND)=247.378    E(ANGL)=356.550    |
 | E(IMPR)=92.489     E(VDW )=15.701     E(CDIH)=52.375     E(NOE )=13.646     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1578.896        E(kin)=767.379       temperature=957.033    |
 | Etotal =811.517    grad(E)=65.261     E(BOND)=295.546    E(ANGL)=353.442    |
 | E(IMPR)=94.868     E(VDW )=15.245     E(CDIH)=35.762     E(NOE )=16.654     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1598.289        E(kin)=825.376       temperature=1029.363   |
 | Etotal =772.913    grad(E)=62.606     E(BOND)=263.516    E(ANGL)=341.006    |
 | E(IMPR)=84.472     E(VDW )=17.831     E(CDIH)=31.879     E(NOE )=34.210     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1594.336        E(kin)=795.669       temperature=992.315    |
 | Etotal =798.666    grad(E)=66.570     E(BOND)=264.684    E(ANGL)=369.986    |
 | E(IMPR)=86.502     E(VDW )=19.089     E(CDIH)=32.776     E(NOE )=25.629     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1596.566        E(kin)=802.980       temperature=1001.432   |
 | Etotal =793.586    grad(E)=64.841     E(BOND)=247.610    E(ANGL)=382.548    |
 | E(IMPR)=79.513     E(VDW )=19.342     E(CDIH)=48.671     E(NOE )=15.903     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1610.369        E(kin)=841.295       temperature=1049.217   |
 | Etotal =769.073    grad(E)=62.610     E(BOND)=232.685    E(ANGL)=370.627    |
 | E(IMPR)=77.712     E(VDW )=20.254     E(CDIH)=44.344     E(NOE )=23.451     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1624.653        E(kin)=848.844       temperature=1058.631   |
 | Etotal =775.809    grad(E)=63.066     E(BOND)=235.813    E(ANGL)=355.687    |
 | E(IMPR)=73.738     E(VDW )=22.382     E(CDIH)=55.950     E(NOE )=32.240     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1655.411        E(kin)=776.235       temperature=968.077    |
 | Etotal =879.177    grad(E)=65.827     E(BOND)=275.178    E(ANGL)=391.590    |
 | E(IMPR)=103.667    E(VDW )=23.933     E(CDIH)=56.947     E(NOE )=27.863     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1616.859        E(kin)=803.636       temperature=1002.251   |
 | Etotal =813.223    grad(E)=64.602     E(BOND)=272.548    E(ANGL)=360.782    |
 | E(IMPR)=88.786     E(VDW )=22.449     E(CDIH)=52.754     E(NOE )=15.904     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1620.317        E(kin)=802.271       temperature=1000.548   |
 | Etotal =818.046    grad(E)=66.424     E(BOND)=287.142    E(ANGL)=353.002    |
 | E(IMPR)=85.924     E(VDW )=24.299     E(CDIH)=52.369     E(NOE )=15.310     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1658.287        E(kin)=813.179       temperature=1014.152   |
 | Etotal =845.108    grad(E)=62.630     E(BOND)=246.940    E(ANGL)=402.215    |
 | E(IMPR)=88.196     E(VDW )=22.643     E(CDIH)=56.811     E(NOE )=28.302     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1656.526        E(kin)=760.634       temperature=948.621    |
 | Etotal =895.892    grad(E)=65.010     E(BOND)=275.279    E(ANGL)=420.481    |
 | E(IMPR)=99.834     E(VDW )=24.341     E(CDIH)=56.183     E(NOE )=19.774     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1634.947        E(kin)=762.401       temperature=950.825    |
 | Etotal =872.546    grad(E)=66.553     E(BOND)=282.312    E(ANGL)=404.581    |
 | E(IMPR)=92.093     E(VDW )=23.683     E(CDIH)=51.541     E(NOE )=18.337     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1615.234        E(kin)=808.218       temperature=1007.965   |
 | Etotal =807.016    grad(E)=65.484     E(BOND)=276.131    E(ANGL)=376.255    |
 | E(IMPR)=65.002     E(VDW )=21.315     E(CDIH)=53.252     E(NOE )=15.062     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1634.059        E(kin)=827.954       temperature=1032.578   |
 | Etotal =806.105    grad(E)=64.095     E(BOND)=244.631    E(ANGL)=373.030    |
 | E(IMPR)=81.420     E(VDW )=19.471     E(CDIH)=64.397     E(NOE )=23.156     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1621.008        E(kin)=778.473       temperature=970.869    |
 | Etotal =842.535    grad(E)=63.608     E(BOND)=281.010    E(ANGL)=374.690    |
 | E(IMPR)=86.905     E(VDW )=16.470     E(CDIH)=61.880     E(NOE )=21.579     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1619.335        E(kin)=844.771       temperature=1053.552   |
 | Etotal =774.563    grad(E)=61.347     E(BOND)=228.731    E(ANGL)=396.225    |
 | E(IMPR)=73.625     E(VDW )=15.796     E(CDIH)=50.391     E(NOE )=9.795      |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1619.255        E(kin)=826.129       temperature=1030.302   |
 | Etotal =793.126    grad(E)=61.790     E(BOND)=237.021    E(ANGL)=376.766    |
 | E(IMPR)=87.102     E(VDW )=15.227     E(CDIH)=47.875     E(NOE )=29.134     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1601.911        E(kin)=764.358       temperature=953.264    |
 | Etotal =837.554    grad(E)=66.110     E(BOND)=286.683    E(ANGL)=367.106    |
 | E(IMPR)=100.795    E(VDW )=14.144     E(CDIH)=43.716     E(NOE )=25.111     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1583.891        E(kin)=823.335       temperature=1026.818   |
 | Etotal =760.556    grad(E)=60.244     E(BOND)=254.203    E(ANGL)=363.733    |
 | E(IMPR)=66.050     E(VDW )=14.518     E(CDIH)=37.492     E(NOE )=24.560     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1593.587        E(kin)=803.943       temperature=1002.633   |
 | Etotal =789.644    grad(E)=62.550     E(BOND)=260.267    E(ANGL)=378.652    |
 | E(IMPR)=80.366     E(VDW )=16.431     E(CDIH)=40.040     E(NOE )=13.888     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1570.616        E(kin)=786.599       temperature=981.003    |
 | Etotal =784.017    grad(E)=61.633     E(BOND)=228.418    E(ANGL)=373.269    |
 | E(IMPR)=93.256     E(VDW )=15.631     E(CDIH)=42.535     E(NOE )=30.907     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1586.657        E(kin)=797.165       temperature=994.180    |
 | Etotal =789.492    grad(E)=64.987     E(BOND)=264.149    E(ANGL)=376.274    |
 | E(IMPR)=64.694     E(VDW )=17.001     E(CDIH)=44.371     E(NOE )=23.002     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1624.983        E(kin)=785.982       temperature=980.234    |
 | Etotal =839.001    grad(E)=64.369     E(BOND)=267.670    E(ANGL)=405.505    |
 | E(IMPR)=70.237     E(VDW )=18.198     E(CDIH)=45.045     E(NOE )=32.346     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1623.127        E(kin)=792.270       temperature=988.075    |
 | Etotal =830.857    grad(E)=63.527     E(BOND)=262.866    E(ANGL)=381.199    |
 | E(IMPR)=81.569     E(VDW )=18.559     E(CDIH)=49.975     E(NOE )=36.690     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1637.654        E(kin)=799.341       temperature=996.893    |
 | Etotal =838.313    grad(E)=64.515     E(BOND)=253.710    E(ANGL)=404.447    |
 | E(IMPR)=90.489     E(VDW )=18.822     E(CDIH)=49.523     E(NOE )=21.322     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1634.037        E(kin)=825.798       temperature=1029.890   |
 | Etotal =808.239    grad(E)=62.202     E(BOND)=254.675    E(ANGL)=379.845    |
 | E(IMPR)=84.687     E(VDW )=18.686     E(CDIH)=54.567     E(NOE )=15.779     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1645.003        E(kin)=802.854       temperature=1001.275   |
 | Etotal =842.149    grad(E)=62.972     E(BOND)=264.641    E(ANGL)=399.254    |
 | E(IMPR)=95.044     E(VDW )=18.691     E(CDIH)=49.675     E(NOE )=14.844     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1623.081        E(kin)=782.702       temperature=976.143    |
 | Etotal =840.378    grad(E)=65.117     E(BOND)=280.933    E(ANGL)=355.242    |
 | E(IMPR)=97.753     E(VDW )=18.297     E(CDIH)=59.226     E(NOE )=28.927     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1621.378        E(kin)=831.841       temperature=1037.426   |
 | Etotal =789.538    grad(E)=63.019     E(BOND)=209.307    E(ANGL)=408.611    |
 | E(IMPR)=86.279     E(VDW )=17.476     E(CDIH)=61.259     E(NOE )=6.605      |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1576.007        E(kin)=812.680       temperature=1013.530   |
 | Etotal =763.327    grad(E)=61.447     E(BOND)=260.998    E(ANGL)=344.968    |
 | E(IMPR)=76.199     E(VDW )=15.639     E(CDIH)=54.547     E(NOE )=10.976     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1585.763        E(kin)=811.457       temperature=1012.004   |
 | Etotal =774.307    grad(E)=64.336     E(BOND)=266.481    E(ANGL)=352.899    |
 | E(IMPR)=78.381     E(VDW )=14.784     E(CDIH)=43.994     E(NOE )=17.769     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1602.181        E(kin)=809.902       temperature=1010.065   |
 | Etotal =792.279    grad(E)=61.651     E(BOND)=239.061    E(ANGL)=401.579    |
 | E(IMPR)=71.729     E(VDW )=15.402     E(CDIH)=43.687     E(NOE )=20.820     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1608.080        E(kin)=799.017       temperature=996.490    |
 | Etotal =809.063    grad(E)=65.045     E(BOND)=259.034    E(ANGL)=385.612    |
 | E(IMPR)=81.297     E(VDW )=14.648     E(CDIH)=40.076     E(NOE )=28.396     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1576.564        E(kin)=850.216       temperature=1060.342   |
 | Etotal =726.348    grad(E)=63.071     E(BOND)=227.431    E(ANGL)=369.027    |
 | E(IMPR)=50.715     E(VDW )=14.741     E(CDIH)=42.944     E(NOE )=21.490     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1571.580        E(kin)=810.086       temperature=1010.294   |
 | Etotal =761.494    grad(E)=62.859     E(BOND)=234.300    E(ANGL)=378.744    |
 | E(IMPR)=81.876     E(VDW )=13.853     E(CDIH)=31.013     E(NOE )=21.708     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1611.797        E(kin)=883.187       temperature=1101.462   |
 | Etotal =728.610    grad(E)=62.153     E(BOND)=256.008    E(ANGL)=342.991    |
 | E(IMPR)=75.846     E(VDW )=14.830     E(CDIH)=26.790     E(NOE )=12.144     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1593.860        E(kin)=805.864       temperature=1005.029   |
 | Etotal =787.996    grad(E)=66.612     E(BOND)=263.620    E(ANGL)=399.917    |
 | E(IMPR)=61.782     E(VDW )=14.911     E(CDIH)=27.117     E(NOE )=20.649     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1576.585        E(kin)=817.050       temperature=1018.980   |
 | Etotal =759.534    grad(E)=63.854     E(BOND)=251.830    E(ANGL)=380.939    |
 | E(IMPR)=61.779     E(VDW )=16.553     E(CDIH)=29.307     E(NOE )=19.127     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1581.533        E(kin)=793.262       temperature=989.313    |
 | Etotal =788.271    grad(E)=64.791     E(BOND)=247.271    E(ANGL)=406.232    |
 | E(IMPR)=66.662     E(VDW )=17.461     E(CDIH)=35.356     E(NOE )=15.287     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1595.242        E(kin)=834.251       temperature=1040.432   |
 | Etotal =760.990    grad(E)=63.939     E(BOND)=246.257    E(ANGL)=352.085    |
 | E(IMPR)=80.116     E(VDW )=16.750     E(CDIH)=35.914     E(NOE )=29.869     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1615.939        E(kin)=816.090       temperature=1017.783   |
 | Etotal =799.849    grad(E)=62.370     E(BOND)=260.594    E(ANGL)=377.640    |
 | E(IMPR)=70.275     E(VDW )=16.438     E(CDIH)=45.605     E(NOE )=29.297     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1601.864        E(kin)=783.225       temperature=976.795    |
 | Etotal =818.638    grad(E)=65.179     E(BOND)=268.591    E(ANGL)=379.162    |
 | E(IMPR)=81.884     E(VDW )=15.769     E(CDIH)=36.298     E(NOE )=36.935     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1594.929        E(kin)=782.626       temperature=976.048    |
 | Etotal =812.302    grad(E)=67.451     E(BOND)=288.455    E(ANGL)=370.118    |
 | E(IMPR)=65.153     E(VDW )=16.353     E(CDIH)=38.492     E(NOE )=33.732     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1575.592        E(kin)=760.700       temperature=948.703    |
 | Etotal =814.892    grad(E)=69.491     E(BOND)=308.095    E(ANGL)=368.327    |
 | E(IMPR)=61.447     E(VDW )=17.226     E(CDIH)=39.544     E(NOE )=20.253     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1584.395        E(kin)=741.256       temperature=924.453    |
 | Etotal =843.139    grad(E)=69.424     E(BOND)=315.538    E(ANGL)=370.090    |
 | E(IMPR)=73.088     E(VDW )=16.652     E(CDIH)=40.260     E(NOE )=27.511     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1585.741        E(kin)=833.722       temperature=1039.772   |
 | Etotal =752.019    grad(E)=64.144     E(BOND)=279.294    E(ANGL)=325.427    |
 | E(IMPR)=73.759     E(VDW )=17.756     E(CDIH)=37.941     E(NOE )=17.842     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3235.970        E(kin)=773.780       temperature=965.015    |
 | Etotal =2462.191   grad(E)=187.287    E(BOND)=251.433    E(ANGL)=955.418    |
 | E(IMPR)=1190.887   E(VDW )=17.168     E(CDIH)=29.960     E(NOE )=17.325     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1899.086        E(kin)=795.475       temperature=992.072    |
 | Etotal =1103.611   grad(E)=124.597    E(BOND)=302.121    E(ANGL)=430.207    |
 | E(IMPR)=306.039    E(VDW )=17.162     E(CDIH)=31.159     E(NOE )=16.923     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1759.985        E(kin)=738.470       temperature=920.980    |
 | Etotal =1021.515   grad(E)=109.107    E(BOND)=265.170    E(ANGL)=446.883    |
 | E(IMPR)=233.184    E(VDW )=18.029     E(CDIH)=38.508     E(NOE )=19.741     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1749.942        E(kin)=830.449       temperature=1035.690   |
 | Etotal =919.494    grad(E)=106.160    E(BOND)=247.820    E(ANGL)=409.992    |
 | E(IMPR)=188.564    E(VDW )=17.051     E(CDIH)=35.344     E(NOE )=20.722     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1785.360        E(kin)=805.141       temperature=1004.127   |
 | Etotal =980.220    grad(E)=110.882    E(BOND)=275.441    E(ANGL)=439.892    |
 | E(IMPR)=183.657    E(VDW )=15.509     E(CDIH)=42.674     E(NOE )=23.048     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1756.519        E(kin)=763.434       temperature=952.113    |
 | Etotal =993.084    grad(E)=107.507    E(BOND)=275.425    E(ANGL)=463.192    |
 | E(IMPR)=169.030    E(VDW )=14.755     E(CDIH)=41.989     E(NOE )=28.693     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1770.704        E(kin)=780.710       temperature=973.658    |
 | Etotal =989.994    grad(E)=107.238    E(BOND)=322.312    E(ANGL)=416.395    |
 | E(IMPR)=163.738    E(VDW )=15.880     E(CDIH)=45.412     E(NOE )=26.257     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1774.742        E(kin)=822.982       temperature=1026.377   |
 | Etotal =951.760    grad(E)=101.362    E(BOND)=270.454    E(ANGL)=440.638    |
 | E(IMPR)=158.931    E(VDW )=17.702     E(CDIH)=44.292     E(NOE )=19.743     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1751.704        E(kin)=834.945       temperature=1041.297   |
 | Etotal =916.760    grad(E)=102.934    E(BOND)=266.519    E(ANGL)=401.825    |
 | E(IMPR)=160.967    E(VDW )=17.251     E(CDIH)=42.638     E(NOE )=27.560     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1752.439        E(kin)=807.780       temperature=1007.418   |
 | Etotal =944.659    grad(E)=102.664    E(BOND)=275.882    E(ANGL)=438.330    |
 | E(IMPR)=149.238    E(VDW )=17.715     E(CDIH)=48.202     E(NOE )=15.291     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1749.738        E(kin)=795.235       temperature=991.773    |
 | Etotal =954.503    grad(E)=104.334    E(BOND)=275.692    E(ANGL)=432.217    |
 | E(IMPR)=164.325    E(VDW )=19.481     E(CDIH)=45.303     E(NOE )=17.485     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1776.688        E(kin)=766.061       temperature=955.389    |
 | Etotal =1010.627   grad(E)=107.855    E(BOND)=305.840    E(ANGL)=473.421    |
 | E(IMPR)=149.448    E(VDW )=19.908     E(CDIH)=37.523     E(NOE )=24.489     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1735.210        E(kin)=756.486       temperature=943.447    |
 | Etotal =978.724    grad(E)=105.951    E(BOND)=292.603    E(ANGL)=460.205    |
 | E(IMPR)=142.847    E(VDW )=20.828     E(CDIH)=43.947     E(NOE )=18.294     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1759.198        E(kin)=819.519       temperature=1022.059   |
 | Etotal =939.679    grad(E)=106.341    E(BOND)=292.032    E(ANGL)=412.140    |
 | E(IMPR)=154.842    E(VDW )=22.080     E(CDIH)=40.578     E(NOE )=18.007     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1733.517        E(kin)=827.301       temperature=1031.764   |
 | Etotal =906.216    grad(E)=99.071     E(BOND)=277.853    E(ANGL)=459.260    |
 | E(IMPR)=112.278    E(VDW )=19.769     E(CDIH)=26.615     E(NOE )=10.441     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1711.004        E(kin)=771.254       temperature=961.866    |
 | Etotal =939.750    grad(E)=101.464    E(BOND)=262.653    E(ANGL)=480.897    |
 | E(IMPR)=127.705    E(VDW )=19.560     E(CDIH)=32.620     E(NOE )=16.314     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1729.744        E(kin)=784.400       temperature=978.260    |
 | Etotal =945.344    grad(E)=104.116    E(BOND)=296.600    E(ANGL)=434.063    |
 | E(IMPR)=140.929    E(VDW )=21.660     E(CDIH)=26.615     E(NOE )=25.477     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1714.681        E(kin)=825.401       temperature=1029.394   |
 | Etotal =889.281    grad(E)=102.237    E(BOND)=294.572    E(ANGL)=406.108    |
 | E(IMPR)=117.248    E(VDW )=21.813     E(CDIH)=32.677     E(NOE )=16.864     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1742.878        E(kin)=797.729       temperature=994.883    |
 | Etotal =945.149    grad(E)=105.156    E(BOND)=284.984    E(ANGL)=482.544    |
 | E(IMPR)=101.839    E(VDW )=21.812     E(CDIH)=31.909     E(NOE )=22.062     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1726.977        E(kin)=785.003       temperature=979.012    |
 | Etotal =941.974    grad(E)=104.785    E(BOND)=319.593    E(ANGL)=420.656    |
 | E(IMPR)=127.648    E(VDW )=20.167     E(CDIH)=31.492     E(NOE )=22.419     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1727.402        E(kin)=798.893       temperature=996.335    |
 | Etotal =928.510    grad(E)=102.443    E(BOND)=284.425    E(ANGL)=441.984    |
 | E(IMPR)=141.054    E(VDW )=20.430     E(CDIH)=31.683     E(NOE )=8.933      |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1715.156        E(kin)=803.039       temperature=1001.506   |
 | Etotal =912.117    grad(E)=104.649    E(BOND)=283.954    E(ANGL)=419.970    |
 | E(IMPR)=136.383    E(VDW )=20.550     E(CDIH)=28.879     E(NOE )=22.381     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1728.177        E(kin)=791.032       temperature=986.531    |
 | Etotal =937.145    grad(E)=105.100    E(BOND)=280.733    E(ANGL)=412.470    |
 | E(IMPR)=167.728    E(VDW )=20.106     E(CDIH)=28.007     E(NOE )=28.101     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1743.827        E(kin)=838.324       temperature=1045.511   |
 | Etotal =905.503    grad(E)=103.530    E(BOND)=257.374    E(ANGL)=423.525    |
 | E(IMPR)=150.830    E(VDW )=19.825     E(CDIH)=32.384     E(NOE )=21.565     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1704.623        E(kin)=823.667       temperature=1027.231   |
 | Etotal =880.957    grad(E)=100.849    E(BOND)=279.560    E(ANGL)=416.448    |
 | E(IMPR)=119.206    E(VDW )=19.367     E(CDIH)=29.244     E(NOE )=17.132     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1713.314        E(kin)=798.226       temperature=995.503    |
 | Etotal =915.088    grad(E)=103.086    E(BOND)=305.307    E(ANGL)=408.216    |
 | E(IMPR)=136.233    E(VDW )=18.554     E(CDIH)=30.511     E(NOE )=16.267     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1732.572        E(kin)=775.391       temperature=967.024    |
 | Etotal =957.181    grad(E)=105.252    E(BOND)=338.955    E(ANGL)=427.794    |
 | E(IMPR)=115.315    E(VDW )=20.322     E(CDIH)=35.985     E(NOE )=18.811     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1706.925        E(kin)=791.714       temperature=987.381    |
 | Etotal =915.212    grad(E)=99.438     E(BOND)=270.312    E(ANGL)=420.747    |
 | E(IMPR)=145.283    E(VDW )=19.170     E(CDIH)=37.839     E(NOE )=21.861     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1721.933        E(kin)=799.998       temperature=997.714    |
 | Etotal =921.935    grad(E)=102.183    E(BOND)=304.942    E(ANGL)=431.437    |
 | E(IMPR)=107.490    E(VDW )=17.099     E(CDIH)=43.331     E(NOE )=17.636     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1743.684        E(kin)=773.794       temperature=965.033    |
 | Etotal =969.890    grad(E)=105.070    E(BOND)=325.170    E(ANGL)=422.998    |
 | E(IMPR)=152.628    E(VDW )=16.613     E(CDIH)=38.881     E(NOE )=13.600     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1723.958        E(kin)=801.352       temperature=999.402    |
 | Etotal =922.606    grad(E)=101.403    E(BOND)=303.784    E(ANGL)=442.793    |
 | E(IMPR)=104.412    E(VDW )=15.349     E(CDIH)=40.739     E(NOE )=15.529     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1701.395        E(kin)=829.763       temperature=1034.835   |
 | Etotal =871.632    grad(E)=100.455    E(BOND)=278.210    E(ANGL)=405.572    |
 | E(IMPR)=117.430    E(VDW )=14.344     E(CDIH)=37.150     E(NOE )=18.925     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1710.808        E(kin)=783.924       temperature=977.666    |
 | Etotal =926.884    grad(E)=105.003    E(BOND)=271.902    E(ANGL)=454.372    |
 | E(IMPR)=130.905    E(VDW )=15.268     E(CDIH)=32.136     E(NOE )=22.301     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1720.705        E(kin)=727.190       temperature=906.911    |
 | Etotal =993.515    grad(E)=107.374    E(BOND)=327.595    E(ANGL)=464.508    |
 | E(IMPR)=128.416    E(VDW )=17.036     E(CDIH)=34.817     E(NOE )=21.143     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1705.180        E(kin)=794.622       temperature=991.009    |
 | Etotal =910.557    grad(E)=101.515    E(BOND)=288.890    E(ANGL)=422.500    |
 | E(IMPR)=134.354    E(VDW )=18.324     E(CDIH)=33.312     E(NOE )=13.177     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1732.022        E(kin)=800.798       temperature=998.711    |
 | Etotal =931.224    grad(E)=102.888    E(BOND)=305.867    E(ANGL)=415.981    |
 | E(IMPR)=131.814    E(VDW )=21.188     E(CDIH)=30.507     E(NOE )=25.869     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1749.567        E(kin)=791.570       temperature=987.202    |
 | Etotal =957.997    grad(E)=103.176    E(BOND)=290.925    E(ANGL)=457.589    |
 | E(IMPR)=121.829    E(VDW )=23.526     E(CDIH)=36.478     E(NOE )=27.650     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1714.313        E(kin)=862.109       temperature=1075.174   |
 | Etotal =852.205    grad(E)=99.118     E(BOND)=314.996    E(ANGL)=364.206    |
 | E(IMPR)=100.439    E(VDW )=22.984     E(CDIH)=28.134     E(NOE )=21.445     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1719.062        E(kin)=779.599       temperature=972.273    |
 | Etotal =939.463    grad(E)=105.506    E(BOND)=303.171    E(ANGL)=430.241    |
 | E(IMPR)=132.222    E(VDW )=20.820     E(CDIH)=34.361     E(NOE )=18.648     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1732.344        E(kin)=795.699       temperature=992.352    |
 | Etotal =936.645    grad(E)=104.613    E(BOND)=291.903    E(ANGL)=448.797    |
 | E(IMPR)=127.820    E(VDW )=20.257     E(CDIH)=31.924     E(NOE )=15.944     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1718.492        E(kin)=828.838       temperature=1033.680   |
 | Etotal =889.655    grad(E)=97.338     E(BOND)=285.403    E(ANGL)=463.773    |
 | E(IMPR)=78.292     E(VDW )=18.324     E(CDIH)=32.482     E(NOE )=11.380     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1708.410        E(kin)=812.096       temperature=1012.801   |
 | Etotal =896.315    grad(E)=97.019     E(BOND)=264.417    E(ANGL)=441.298    |
 | E(IMPR)=121.457    E(VDW )=17.059     E(CDIH)=37.373     E(NOE )=14.711     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1745.081        E(kin)=779.573       temperature=972.240    |
 | Etotal =965.508    grad(E)=105.929    E(BOND)=302.881    E(ANGL)=471.895    |
 | E(IMPR)=117.026    E(VDW )=18.517     E(CDIH)=36.780     E(NOE )=18.410     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1718.070        E(kin)=777.663       temperature=969.859    |
 | Etotal =940.407    grad(E)=102.585    E(BOND)=311.798    E(ANGL)=427.335    |
 | E(IMPR)=135.015    E(VDW )=18.645     E(CDIH)=37.379     E(NOE )=10.235     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1739.289        E(kin)=765.878       temperature=955.161    |
 | Etotal =973.411    grad(E)=105.679    E(BOND)=332.060    E(ANGL)=403.433    |
 | E(IMPR)=158.767    E(VDW )=17.994     E(CDIH)=31.387     E(NOE )=29.770     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1724.015        E(kin)=802.863       temperature=1001.286   |
 | Etotal =921.153    grad(E)=99.034     E(BOND)=277.651    E(ANGL)=448.483    |
 | E(IMPR)=111.752    E(VDW )=16.329     E(CDIH)=30.986     E(NOE )=35.952     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1716.764        E(kin)=792.456       temperature=988.307    |
 | Etotal =924.308    grad(E)=101.894    E(BOND)=288.292    E(ANGL)=459.344    |
 | E(IMPR)=106.538    E(VDW )=15.143     E(CDIH)=30.936     E(NOE )=24.054     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1689.522        E(kin)=836.783       temperature=1043.589   |
 | Etotal =852.739    grad(E)=97.764     E(BOND)=309.297    E(ANGL)=385.154    |
 | E(IMPR)=91.488     E(VDW )=14.721     E(CDIH)=28.554     E(NOE )=23.525     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1693.535        E(kin)=823.036       temperature=1026.445   |
 | Etotal =870.499    grad(E)=98.564     E(BOND)=268.548    E(ANGL)=419.190    |
 | E(IMPR)=116.569    E(VDW )=14.415     E(CDIH)=34.971     E(NOE )=16.805     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1696.862        E(kin)=788.594       temperature=983.490    |
 | Etotal =908.269    grad(E)=100.616    E(BOND)=309.621    E(ANGL)=431.660    |
 | E(IMPR)=103.001    E(VDW )=14.092     E(CDIH)=29.216     E(NOE )=20.679     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1687.480        E(kin)=800.872       temperature=998.803    |
 | Etotal =886.608    grad(E)=96.081     E(BOND)=329.542    E(ANGL)=409.721    |
 | E(IMPR)=101.231    E(VDW )=14.115     E(CDIH)=24.034     E(NOE )=7.965      |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1656.330        E(kin)=738.664       temperature=921.221    |
 | Etotal =917.665    grad(E)=99.369     E(BOND)=318.754    E(ANGL)=420.360    |
 | E(IMPR)=126.766    E(VDW )=13.562     E(CDIH)=24.486     E(NOE )=13.737     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1699.304        E(kin)=784.863       temperature=978.838    |
 | Etotal =914.441    grad(E)=98.774     E(BOND)=292.199    E(ANGL)=463.363    |
 | E(IMPR)=97.638     E(VDW )=14.359     E(CDIH)=26.713     E(NOE )=20.169     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1691.023        E(kin)=781.046       temperature=974.077    |
 | Etotal =909.978    grad(E)=95.257     E(BOND)=300.350    E(ANGL)=418.887    |
 | E(IMPR)=131.859    E(VDW )=12.825     E(CDIH)=24.982     E(NOE )=21.074     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1669.682        E(kin)=828.752       temperature=1033.573   |
 | Etotal =840.930    grad(E)=96.904     E(BOND)=272.518    E(ANGL)=391.235    |
 | E(IMPR)=112.231    E(VDW )=13.213     E(CDIH)=27.829     E(NOE )=23.904     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1677.980        E(kin)=815.332       temperature=1016.837   |
 | Etotal =862.648    grad(E)=94.327     E(BOND)=307.358    E(ANGL)=379.971    |
 | E(IMPR)=110.836    E(VDW )=12.857     E(CDIH)=27.151     E(NOE )=24.474     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1685.665        E(kin)=798.869       temperature=996.306    |
 | Etotal =886.795    grad(E)=94.949     E(BOND)=287.124    E(ANGL)=425.081    |
 | E(IMPR)=107.894    E(VDW )=14.647     E(CDIH)=30.896     E(NOE )=21.153     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1715.345        E(kin)=760.333       temperature=948.245    |
 | Etotal =955.012    grad(E)=101.024    E(BOND)=347.976    E(ANGL)=428.724    |
 | E(IMPR)=108.499    E(VDW )=15.343     E(CDIH)=33.924     E(NOE )=20.546     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1730.534        E(kin)=821.619       temperature=1024.678   |
 | Etotal =908.915    grad(E)=97.573     E(BOND)=296.638    E(ANGL)=462.019    |
 | E(IMPR)=84.934     E(VDW )=16.477     E(CDIH)=37.487     E(NOE )=11.360     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1712.987        E(kin)=810.099       temperature=1010.311   |
 | Etotal =902.888    grad(E)=97.028     E(BOND)=315.366    E(ANGL)=424.884    |
 | E(IMPR)=84.883     E(VDW )=15.247     E(CDIH)=41.149     E(NOE )=21.359     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1732.594        E(kin)=799.463       temperature=997.046    |
 | Etotal =933.132    grad(E)=98.462     E(BOND)=335.835    E(ANGL)=404.909    |
 | E(IMPR)=110.533    E(VDW )=15.425     E(CDIH)=41.347     E(NOE )=25.083     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1706.302        E(kin)=799.045       temperature=996.525    |
 | Etotal =907.257    grad(E)=94.116     E(BOND)=300.158    E(ANGL)=401.407    |
 | E(IMPR)=127.879    E(VDW )=14.261     E(CDIH)=39.503     E(NOE )=24.049     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1712.355        E(kin)=803.779       temperature=1002.428   |
 | Etotal =908.577    grad(E)=99.173     E(BOND)=252.697    E(ANGL)=455.721    |
 | E(IMPR)=129.418    E(VDW )=16.697     E(CDIH)=38.777     E(NOE )=15.267     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1731.056        E(kin)=775.167       temperature=966.745    |
 | Etotal =955.889    grad(E)=100.029    E(BOND)=326.739    E(ANGL)=437.383    |
 | E(IMPR)=106.388    E(VDW )=16.384     E(CDIH)=47.015     E(NOE )=21.981     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1726.734        E(kin)=804.564       temperature=1003.407   |
 | Etotal =922.170    grad(E)=100.357    E(BOND)=309.825    E(ANGL)=412.976    |
 | E(IMPR)=122.997    E(VDW )=16.414     E(CDIH)=39.777     E(NOE )=20.180     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1704.402        E(kin)=809.206       temperature=1009.197   |
 | Etotal =895.195    grad(E)=98.321     E(BOND)=300.829    E(ANGL)=418.191    |
 | E(IMPR)=101.908    E(VDW )=15.920     E(CDIH)=37.732     E(NOE )=20.615     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1709.870        E(kin)=806.125       temperature=1005.355   |
 | Etotal =903.745    grad(E)=98.234     E(BOND)=325.811    E(ANGL)=401.626    |
 | E(IMPR)=106.435    E(VDW )=16.149     E(CDIH)=32.302     E(NOE )=21.422     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1711.203        E(kin)=795.703       temperature=992.357    |
 | Etotal =915.500    grad(E)=99.709     E(BOND)=327.043    E(ANGL)=400.568    |
 | E(IMPR)=117.341    E(VDW )=17.623     E(CDIH)=28.231     E(NOE )=24.693     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1697.006        E(kin)=821.974       temperature=1025.120   |
 | Etotal =875.033    grad(E)=95.529     E(BOND)=281.753    E(ANGL)=427.462    |
 | E(IMPR)=94.791     E(VDW )=18.751     E(CDIH)=30.059     E(NOE )=22.217     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1703.258        E(kin)=807.217       temperature=1006.716   |
 | Etotal =896.041    grad(E)=102.126    E(BOND)=303.675    E(ANGL)=395.150    |
 | E(IMPR)=125.621    E(VDW )=18.191     E(CDIH)=34.963     E(NOE )=18.441     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1712.978        E(kin)=770.986       temperature=961.531    |
 | Etotal =941.992    grad(E)=101.607    E(BOND)=328.733    E(ANGL)=436.142    |
 | E(IMPR)=108.720    E(VDW )=19.002     E(CDIH)=35.747     E(NOE )=13.648     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1708.492        E(kin)=747.466       temperature=932.199    |
 | Etotal =961.025    grad(E)=100.847    E(BOND)=319.530    E(ANGL)=454.863    |
 | E(IMPR)=109.921    E(VDW )=17.425     E(CDIH)=35.107     E(NOE )=24.180     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1728.253        E(kin)=818.496       temperature=1020.784   |
 | Etotal =909.756    grad(E)=99.714     E(BOND)=279.573    E(ANGL)=448.952    |
 | E(IMPR)=112.329    E(VDW )=16.926     E(CDIH)=34.436     E(NOE )=17.540     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1708.482        E(kin)=807.963       temperature=1007.647   |
 | Etotal =900.519    grad(E)=100.708    E(BOND)=290.042    E(ANGL)=410.087    |
 | E(IMPR)=122.765    E(VDW )=15.940     E(CDIH)=37.853     E(NOE )=23.831     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1694.569        E(kin)=827.226       temperature=1031.671   |
 | Etotal =867.342    grad(E)=95.111     E(BOND)=321.721    E(ANGL)=372.327    |
 | E(IMPR)=103.677    E(VDW )=16.922     E(CDIH)=36.239     E(NOE )=16.456     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1724.245        E(kin)=781.429       temperature=974.555    |
 | Etotal =942.816    grad(E)=102.135    E(BOND)=322.269    E(ANGL)=429.060    |
 | E(IMPR)=119.215    E(VDW )=15.994     E(CDIH)=38.121     E(NOE )=18.157     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1703.387        E(kin)=853.790       temperature=1064.799   |
 | Etotal =849.597    grad(E)=96.071     E(BOND)=290.466    E(ANGL)=374.999    |
 | E(IMPR)=113.169    E(VDW )=16.974     E(CDIH)=34.645     E(NOE )=19.344     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1725.940        E(kin)=812.339       temperature=1013.104   |
 | Etotal =913.601    grad(E)=98.073     E(BOND)=327.267    E(ANGL)=425.511    |
 | E(IMPR)=90.465     E(VDW )=18.276     E(CDIH)=31.188     E(NOE )=20.894     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1719.458        E(kin)=843.912       temperature=1052.481   |
 | Etotal =875.546    grad(E)=98.497     E(BOND)=287.816    E(ANGL)=400.803    |
 | E(IMPR)=107.629    E(VDW )=18.300     E(CDIH)=33.175     E(NOE )=27.822     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1721.453        E(kin)=722.160       temperature=900.638    |
 | Etotal =999.293    grad(E)=103.512    E(BOND)=362.386    E(ANGL)=437.372    |
 | E(IMPR)=120.365    E(VDW )=18.943     E(CDIH)=35.512     E(NOE )=24.715     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1709.938        E(kin)=846.758       temperature=1056.029   |
 | Etotal =863.180    grad(E)=94.810     E(BOND)=295.292    E(ANGL)=404.773    |
 | E(IMPR)=92.465     E(VDW )=18.577     E(CDIH)=35.346     E(NOE )=16.728     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1738.814        E(kin)=772.678       temperature=963.642    |
 | Etotal =966.136    grad(E)=104.167    E(BOND)=328.450    E(ANGL)=435.855    |
 | E(IMPR)=110.996    E(VDW )=16.768     E(CDIH)=46.664     E(NOE )=27.403     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1735.382        E(kin)=789.712       temperature=984.885    |
 | Etotal =945.670    grad(E)=100.984    E(BOND)=319.230    E(ANGL)=439.615    |
 | E(IMPR)=102.354    E(VDW )=16.830     E(CDIH)=50.193     E(NOE )=17.448     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1730.712        E(kin)=827.339       temperature=1031.812   |
 | Etotal =903.373    grad(E)=97.318     E(BOND)=306.940    E(ANGL)=429.227    |
 | E(IMPR)=80.738     E(VDW )=17.090     E(CDIH)=47.112     E(NOE )=22.265     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1728.929        E(kin)=769.635       temperature=959.846    |
 | Etotal =959.294    grad(E)=102.286    E(BOND)=335.098    E(ANGL)=445.999    |
 | E(IMPR)=97.712     E(VDW )=17.308     E(CDIH)=43.797     E(NOE )=19.380     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1717.147        E(kin)=825.005       temperature=1028.900   |
 | Etotal =892.143    grad(E)=97.472     E(BOND)=321.735    E(ANGL)=385.332    |
 | E(IMPR)=105.761    E(VDW )=16.443     E(CDIH)=39.669     E(NOE )=23.203     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1712.442        E(kin)=828.514       temperature=1033.277   |
 | Etotal =883.928    grad(E)=92.528     E(BOND)=294.551    E(ANGL)=412.043    |
 | E(IMPR)=90.467     E(VDW )=17.478     E(CDIH)=42.804     E(NOE )=26.585     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1725.218        E(kin)=811.478       temperature=1012.030   |
 | Etotal =913.740    grad(E)=101.720    E(BOND)=296.803    E(ANGL)=450.373    |
 | E(IMPR)=80.837     E(VDW )=16.908     E(CDIH)=45.357     E(NOE )=23.461     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1729.551        E(kin)=771.490       temperature=962.159    |
 | Etotal =958.062    grad(E)=98.519     E(BOND)=257.049    E(ANGL)=516.020    |
 | E(IMPR)=102.695    E(VDW )=19.023     E(CDIH)=40.418     E(NOE )=22.857     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1733.157        E(kin)=807.600       temperature=1007.194   |
 | Etotal =925.557    grad(E)=97.327     E(BOND)=286.844    E(ANGL)=453.994    |
 | E(IMPR)=101.125    E(VDW )=19.256     E(CDIH)=43.012     E(NOE )=21.327     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1726.873        E(kin)=748.697       temperature=933.733    |
 | Etotal =978.176    grad(E)=103.063    E(BOND)=342.986    E(ANGL)=436.184    |
 | E(IMPR)=117.338    E(VDW )=19.630     E(CDIH)=41.669     E(NOE )=20.368     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1721.578        E(kin)=819.548       temperature=1022.095   |
 | Etotal =902.030    grad(E)=98.450     E(BOND)=284.301    E(ANGL)=428.759    |
 | E(IMPR)=108.761    E(VDW )=22.572     E(CDIH)=38.081     E(NOE )=19.556     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1742.067        E(kin)=832.712       temperature=1038.512   |
 | Etotal =909.355    grad(E)=101.249    E(BOND)=317.803    E(ANGL)=410.697    |
 | E(IMPR)=102.272    E(VDW )=21.658     E(CDIH)=36.695     E(NOE )=20.230     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1737.578        E(kin)=850.362       temperature=1060.524   |
 | Etotal =887.217    grad(E)=98.774     E(BOND)=302.384    E(ANGL)=422.545    |
 | E(IMPR)=89.372     E(VDW )=21.209     E(CDIH)=32.934     E(NOE )=18.774     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1720.371        E(kin)=827.095       temperature=1031.507   |
 | Etotal =893.276    grad(E)=98.575     E(BOND)=296.035    E(ANGL)=430.896    |
 | E(IMPR)=95.571     E(VDW )=22.485     E(CDIH)=36.404     E(NOE )=11.885     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1706.382        E(kin)=801.182       temperature=999.190    |
 | Etotal =905.201    grad(E)=100.857    E(BOND)=288.021    E(ANGL)=432.530    |
 | E(IMPR)=106.117    E(VDW )=22.208     E(CDIH)=33.340     E(NOE )=22.984     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1729.227        E(kin)=780.161       temperature=972.974    |
 | Etotal =949.065    grad(E)=103.046    E(BOND)=330.567    E(ANGL)=420.438    |
 | E(IMPR)=113.323    E(VDW )=22.157     E(CDIH)=35.660     E(NOE )=26.921     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1712.398        E(kin)=789.623       temperature=984.774    |
 | Etotal =922.775    grad(E)=95.933     E(BOND)=302.803    E(ANGL)=418.723    |
 | E(IMPR)=112.916    E(VDW )=21.213     E(CDIH)=38.742     E(NOE )=28.378     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1727.644        E(kin)=850.877       temperature=1061.167   |
 | Etotal =876.766    grad(E)=98.637     E(BOND)=255.350    E(ANGL)=434.621    |
 | E(IMPR)=100.286    E(VDW )=20.733     E(CDIH)=41.855     E(NOE )=23.921     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1735.472        E(kin)=814.188       temperature=1015.411   |
 | Etotal =921.284    grad(E)=99.621     E(BOND)=310.990    E(ANGL)=432.866    |
 | E(IMPR)=91.912     E(VDW )=20.722     E(CDIH)=39.012     E(NOE )=25.781     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1727.418        E(kin)=762.355       temperature=950.767    |
 | Etotal =965.063    grad(E)=99.334     E(BOND)=342.852    E(ANGL)=439.110    |
 | E(IMPR)=103.864    E(VDW )=17.944     E(CDIH)=41.824     E(NOE )=19.469     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1723.081        E(kin)=794.127       temperature=990.392    |
 | Etotal =928.953    grad(E)=97.733     E(BOND)=295.476    E(ANGL)=478.414    |
 | E(IMPR)=78.090     E(VDW )=16.509     E(CDIH)=45.298     E(NOE )=15.166     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1731.127        E(kin)=823.155       temperature=1026.594   |
 | Etotal =907.972    grad(E)=100.028    E(BOND)=315.550    E(ANGL)=403.438    |
 | E(IMPR)=102.514    E(VDW )=16.527     E(CDIH)=39.922     E(NOE )=30.020     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1747.428        E(kin)=774.229       temperature=965.576    |
 | Etotal =973.198    grad(E)=103.162    E(BOND)=333.045    E(ANGL)=437.725    |
 | E(IMPR)=111.028    E(VDW )=17.407     E(CDIH)=39.394     E(NOE )=34.599     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1734.972        E(kin)=845.159       temperature=1054.036   |
 | Etotal =889.812    grad(E)=99.095     E(BOND)=286.592    E(ANGL)=422.019    |
 | E(IMPR)=96.241     E(VDW )=17.805     E(CDIH)=40.243     E(NOE )=26.911     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1734.447        E(kin)=802.916       temperature=1001.352   |
 | Etotal =931.531    grad(E)=99.336     E(BOND)=341.143    E(ANGL)=414.176    |
 | E(IMPR)=97.109     E(VDW )=19.146     E(CDIH)=37.915     E(NOE )=22.042     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1723.495        E(kin)=790.981       temperature=986.468    |
 | Etotal =932.514    grad(E)=100.319    E(BOND)=324.230    E(ANGL)=395.643    |
 | E(IMPR)=120.490    E(VDW )=20.078     E(CDIH)=49.792     E(NOE )=22.280     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1746.780        E(kin)=801.819       temperature=999.984    |
 | Etotal =944.961    grad(E)=102.283    E(BOND)=281.301    E(ANGL)=479.653    |
 | E(IMPR)=100.938    E(VDW )=20.307     E(CDIH)=46.948     E(NOE )=15.813     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1716.653        E(kin)=840.078       temperature=1047.699   |
 | Etotal =876.575    grad(E)=94.468     E(BOND)=270.017    E(ANGL)=409.593    |
 | E(IMPR)=117.248    E(VDW )=20.386     E(CDIH)=38.317     E(NOE )=21.015     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1730.085        E(kin)=821.421       temperature=1024.430   |
 | Etotal =908.664    grad(E)=97.460     E(BOND)=301.255    E(ANGL)=422.905    |
 | E(IMPR)=103.216    E(VDW )=21.229     E(CDIH)=44.705     E(NOE )=15.355     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1743.799        E(kin)=862.024       temperature=1075.069   |
 | Etotal =881.775    grad(E)=99.709     E(BOND)=318.274    E(ANGL)=370.026    |
 | E(IMPR)=97.307     E(VDW )=21.473     E(CDIH)=51.391     E(NOE )=23.304     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1754.890        E(kin)=797.160       temperature=994.173    |
 | Etotal =957.731    grad(E)=103.346    E(BOND)=298.066    E(ANGL)=463.242    |
 | E(IMPR)=102.863    E(VDW )=21.213     E(CDIH)=48.610     E(NOE )=23.737     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1785.578        E(kin)=766.725       temperature=956.218    |
 | Etotal =1018.853   grad(E)=110.987    E(BOND)=361.633    E(ANGL)=440.085    |
 | E(IMPR)=118.258    E(VDW )=21.635     E(CDIH)=52.332     E(NOE )=24.911     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1761.598        E(kin)=816.720       temperature=1018.568   |
 | Etotal =944.878    grad(E)=101.455    E(BOND)=292.925    E(ANGL)=443.485    |
 | E(IMPR)=114.697    E(VDW )=20.446     E(CDIH)=50.883     E(NOE )=22.441     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1729.577        E(kin)=796.299       temperature=993.100    |
 | Etotal =933.278    grad(E)=103.942    E(BOND)=316.688    E(ANGL)=431.974    |
 | E(IMPR)=101.693    E(VDW )=20.520     E(CDIH)=36.592     E(NOE )=25.811     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1730.388        E(kin)=803.069       temperature=1001.543   |
 | Etotal =927.319    grad(E)=98.784     E(BOND)=330.860    E(ANGL)=414.101    |
 | E(IMPR)=97.517     E(VDW )=20.126     E(CDIH)=33.234     E(NOE )=31.481     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1744.718        E(kin)=808.105       temperature=1007.824   |
 | Etotal =936.613    grad(E)=106.079    E(BOND)=286.091    E(ANGL)=464.797    |
 | E(IMPR)=110.086    E(VDW )=19.835     E(CDIH)=40.203     E(NOE )=15.602     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1738.246        E(kin)=788.468       temperature=983.334    |
 | Etotal =949.778    grad(E)=107.268    E(BOND)=291.625    E(ANGL)=450.335    |
 | E(IMPR)=125.045    E(VDW )=18.853     E(CDIH)=36.516     E(NOE )=27.404     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1730.230        E(kin)=771.595       temperature=962.291    |
 | Etotal =958.634    grad(E)=105.368    E(BOND)=329.502    E(ANGL)=451.811    |
 | E(IMPR)=108.448    E(VDW )=18.600     E(CDIH)=36.367     E(NOE )=13.907     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1715.878        E(kin)=795.254       temperature=991.797    |
 | Etotal =920.624    grad(E)=103.340    E(BOND)=296.377    E(ANGL)=413.482    |
 | E(IMPR)=131.402    E(VDW )=19.207     E(CDIH)=44.015     E(NOE )=16.141     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1702.990        E(kin)=776.678       temperature=968.630    |
 | Etotal =926.312    grad(E)=102.860    E(BOND)=346.032    E(ANGL)=398.269    |
 | E(IMPR)=111.427    E(VDW )=17.277     E(CDIH)=37.884     E(NOE )=15.423     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1717.213        E(kin)=782.453       temperature=975.832    |
 | Etotal =934.760    grad(E)=106.744    E(BOND)=294.910    E(ANGL)=464.290    |
 | E(IMPR)=99.799     E(VDW )=16.581     E(CDIH)=36.983     E(NOE )=22.198     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1718.059        E(kin)=806.573       temperature=1005.914   |
 | Etotal =911.486    grad(E)=101.473    E(BOND)=285.344    E(ANGL)=430.759    |
 | E(IMPR)=113.662    E(VDW )=16.236     E(CDIH)=43.830     E(NOE )=21.655     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1729.061        E(kin)=793.436       temperature=989.529    |
 | Etotal =935.625    grad(E)=101.378    E(BOND)=305.268    E(ANGL)=447.480    |
 | E(IMPR)=97.340     E(VDW )=17.382     E(CDIH)=44.868     E(NOE )=23.287     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1735.830        E(kin)=784.723       temperature=978.664    |
 | Etotal =951.106    grad(E)=106.101    E(BOND)=298.030    E(ANGL)=453.608    |
 | E(IMPR)=120.213    E(VDW )=17.298     E(CDIH)=41.739     E(NOE )=20.217     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1706.276        E(kin)=768.169       temperature=958.018    |
 | Etotal =938.107    grad(E)=104.000    E(BOND)=315.180    E(ANGL)=459.977    |
 | E(IMPR)=96.644     E(VDW )=17.028     E(CDIH)=32.031     E(NOE )=17.247     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1704.879        E(kin)=833.233       temperature=1039.162   |
 | Etotal =871.646    grad(E)=98.481     E(BOND)=253.549    E(ANGL)=419.137    |
 | E(IMPR)=121.025    E(VDW )=16.755     E(CDIH)=30.903     E(NOE )=30.278     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1712.670        E(kin)=793.106       temperature=989.118    |
 | Etotal =919.564    grad(E)=102.131    E(BOND)=292.282    E(ANGL)=443.180    |
 | E(IMPR)=105.970    E(VDW )=19.191     E(CDIH)=36.630     E(NOE )=22.311     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1720.949        E(kin)=800.133       temperature=997.882    |
 | Etotal =920.816    grad(E)=101.073    E(BOND)=354.925    E(ANGL)=395.482    |
 | E(IMPR)=99.408     E(VDW )=19.204     E(CDIH)=31.616     E(NOE )=20.181     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1702.812        E(kin)=778.862       temperature=971.354    |
 | Etotal =923.950    grad(E)=104.269    E(BOND)=344.535    E(ANGL)=418.029    |
 | E(IMPR)=98.908     E(VDW )=18.669     E(CDIH)=26.561     E(NOE )=17.248     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1698.043        E(kin)=778.974       temperature=971.494    |
 | Etotal =919.068    grad(E)=102.094    E(BOND)=263.022    E(ANGL)=466.103    |
 | E(IMPR)=123.064    E(VDW )=18.038     E(CDIH)=27.176     E(NOE )=21.664     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1703.242        E(kin)=765.216       temperature=954.335    |
 | Etotal =938.026    grad(E)=105.342    E(BOND)=318.994    E(ANGL)=433.695    |
 | E(IMPR)=117.168    E(VDW )=17.955     E(CDIH)=34.720     E(NOE )=15.494     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1693.004        E(kin)=793.084       temperature=989.090    |
 | Etotal =899.921    grad(E)=99.097     E(BOND)=310.299    E(ANGL)=423.601    |
 | E(IMPR)=84.740     E(VDW )=19.056     E(CDIH)=37.663     E(NOE )=24.561     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1703.459        E(kin)=805.986       temperature=1005.181   |
 | Etotal =897.474    grad(E)=103.830    E(BOND)=292.483    E(ANGL)=447.709    |
 | E(IMPR)=90.540     E(VDW )=19.130     E(CDIH)=36.662     E(NOE )=10.951     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3199.822        E(kin)=810.251       temperature=1010.500   |
 | Etotal =2389.571   grad(E)=116.056    E(BOND)=264.386    E(ANGL)=447.795    |
 | E(IMPR)=112.964    E(VDW )=14.228     E(CDIH)=1534.906   E(NOE )=15.292     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1513.957        E(kin)=790.262       temperature=985.571    |
 | Etotal =723.695    grad(E)=69.405     E(BOND)=159.290    E(ANGL)=346.500    |
 | E(IMPR)=76.151     E(VDW )=9.053      E(CDIH)=38.616     E(NOE )=94.084     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03744     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1516.916        E(kin)=790.262       temperature=985.571    |
 | Etotal =726.654    grad(E)=69.408     E(BOND)=159.290    E(ANGL)=346.500    |
 | E(IMPR)=76.151     E(VDW )=12.012     E(CDIH)=38.616     E(NOE )=94.084     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1542.565        E(kin)=672.757       temperature=839.026    |
 | Etotal =869.808    grad(E)=78.049     E(BOND)=182.052    E(ANGL)=408.599    |
 | E(IMPR)=94.157     E(VDW )=16.905     E(CDIH)=33.960     E(NOE )=134.135    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.932251     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1548.430        E(kin)=672.757       temperature=839.026    |
 | Etotal =875.673    grad(E)=78.050     E(BOND)=182.052    E(ANGL)=408.599    |
 | E(IMPR)=94.157     E(VDW )=22.770     E(CDIH)=33.960     E(NOE )=134.135    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1406.843        E(kin)=682.504       temperature=851.181    |
 | Etotal =724.339    grad(E)=74.060     E(BOND)=189.010    E(ANGL)=332.540    |
 | E(IMPR)=83.157     E(VDW )=21.638     E(CDIH)=13.435     E(NOE )=84.560     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00139     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1414.112        E(kin)=682.504       temperature=851.181    |
 | Etotal =731.607    grad(E)=74.063     E(BOND)=189.010    E(ANGL)=332.540    |
 | E(IMPR)=83.157     E(VDW )=28.906     E(CDIH)=13.435     E(NOE )=84.560     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1366.582        E(kin)=642.331       temperature=801.080    |
 | Etotal =724.251    grad(E)=78.976     E(BOND)=189.492    E(ANGL)=341.467    |
 | E(IMPR)=81.923     E(VDW )=33.504     E(CDIH)=31.251     E(NOE )=46.614     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00135     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1378.292        E(kin)=642.331       temperature=801.080    |
 | Etotal =735.961    grad(E)=78.979     E(BOND)=189.492    E(ANGL)=341.467    |
 | E(IMPR)=81.923     E(VDW )=45.214     E(CDIH)=31.251     E(NOE )=46.614     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1394.146        E(kin)=590.317       temperature=736.211    |
 | Etotal =803.829    grad(E)=81.621     E(BOND)=215.165    E(ANGL)=371.078    |
 | E(IMPR)=75.462     E(VDW )=35.104     E(CDIH)=31.143     E(NOE )=75.878     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.981615     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1405.652        E(kin)=590.317       temperature=736.211    |
 | Etotal =815.334    grad(E)=81.625     E(BOND)=215.165    E(ANGL)=371.078    |
 | E(IMPR)=75.462     E(VDW )=46.610     E(CDIH)=31.143     E(NOE )=75.878     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1230.871        E(kin)=578.499       temperature=721.472    |
 | Etotal =652.372    grad(E)=72.726     E(BOND)=197.622    E(ANGL)=253.489    |
 | E(IMPR)=69.927     E(VDW )=25.163     E(CDIH)=14.567     E(NOE )=91.605     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03067     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1238.434        E(kin)=578.499       temperature=721.472    |
 | Etotal =659.935    grad(E)=72.727     E(BOND)=197.622    E(ANGL)=253.489    |
 | E(IMPR)=69.927     E(VDW )=32.726     E(CDIH)=14.567     E(NOE )=91.605     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1152.758        E(kin)=528.306       temperature=658.875    |
 | Etotal =624.451    grad(E)=72.300     E(BOND)=182.457    E(ANGL)=266.825    |
 | E(IMPR)=62.366     E(VDW )=38.192     E(CDIH)=39.648     E(NOE )=34.964     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01365     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1164.504        E(kin)=528.306       temperature=658.875    |
 | Etotal =636.197    grad(E)=72.301     E(BOND)=182.457    E(ANGL)=266.825    |
 | E(IMPR)=62.366     E(VDW )=49.937     E(CDIH)=39.648     E(NOE )=34.964     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1088.740        E(kin)=511.107       temperature=637.425    |
 | Etotal =577.633    grad(E)=71.611     E(BOND)=162.502    E(ANGL)=251.721    |
 | E(IMPR)=61.763     E(VDW )=25.493     E(CDIH)=25.782     E(NOE )=50.373     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06237     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1095.499        E(kin)=511.107       temperature=637.425    |
 | Etotal =584.392    grad(E)=71.621     E(BOND)=162.502    E(ANGL)=251.721    |
 | E(IMPR)=61.763     E(VDW )=32.251     E(CDIH)=25.782     E(NOE )=50.373     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1014.510        E(kin)=445.659       temperature=555.801    |
 | Etotal =568.852    grad(E)=67.660     E(BOND)=148.351    E(ANGL)=252.671    |
 | E(IMPR)=61.518     E(VDW )=38.450     E(CDIH)=30.539     E(NOE )=37.323     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01055     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1025.213        E(kin)=445.659       temperature=555.801    |
 | Etotal =579.555    grad(E)=67.649     E(BOND)=148.351    E(ANGL)=252.671    |
 | E(IMPR)=61.518     E(VDW )=49.153     E(CDIH)=30.539     E(NOE )=37.323     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=904.229         E(kin)=388.040       temperature=483.942    |
 | Etotal =516.189    grad(E)=64.331     E(BOND)=138.861    E(ANGL)=206.422    |
 | E(IMPR)=62.053     E(VDW )=35.189     E(CDIH)=15.079     E(NOE )=58.584     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967885     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=913.379         E(kin)=388.040       temperature=483.942    |
 | Etotal =525.339    grad(E)=64.359     E(BOND)=138.861    E(ANGL)=206.422    |
 | E(IMPR)=62.053     E(VDW )=44.339     E(CDIH)=15.079     E(NOE )=58.584     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=827.585         E(kin)=356.450       temperature=444.545    |
 | Etotal =471.135    grad(E)=63.118     E(BOND)=116.495    E(ANGL)=206.929    |
 | E(IMPR)=56.673     E(VDW )=26.724     E(CDIH)=9.067      E(NOE )=55.248     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987877     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=832.445         E(kin)=356.450       temperature=444.545    |
 | Etotal =475.995    grad(E)=63.139     E(BOND)=116.495    E(ANGL)=206.929    |
 | E(IMPR)=56.673     E(VDW )=31.584     E(CDIH)=9.067      E(NOE )=55.248     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=751.429         E(kin)=326.683       temperature=407.421    |
 | Etotal =424.746    grad(E)=59.257     E(BOND)=110.842    E(ANGL)=181.242    |
 | E(IMPR)=41.161     E(VDW )=18.325     E(CDIH)=14.079     E(NOE )=59.097     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01855     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=753.730         E(kin)=326.683       temperature=407.421    |
 | Etotal =427.047    grad(E)=59.273     E(BOND)=110.842    E(ANGL)=181.242    |
 | E(IMPR)=41.161     E(VDW )=20.626     E(CDIH)=14.079     E(NOE )=59.097     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=690.983         E(kin)=274.000       temperature=341.717    |
 | Etotal =416.983    grad(E)=58.126     E(BOND)=106.051    E(ANGL)=170.924    |
 | E(IMPR)=46.713     E(VDW )=21.454     E(CDIH)=18.145     E(NOE )=53.695     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.976335     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=693.236         E(kin)=274.000       temperature=341.717    |
 | Etotal =419.237    grad(E)=58.132     E(BOND)=106.051    E(ANGL)=170.924    |
 | E(IMPR)=46.713     E(VDW )=23.708     E(CDIH)=18.145     E(NOE )=53.695     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=595.551         E(kin)=247.119       temperature=308.193    |
 | Etotal =348.432    grad(E)=52.542     E(BOND)=85.372     E(ANGL)=125.657    |
 | E(IMPR)=37.544     E(VDW )=21.327     E(CDIH)=23.032     E(NOE )=55.500     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02731     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=597.662         E(kin)=247.119       temperature=308.193    |
 | Etotal =350.543    grad(E)=52.559     E(BOND)=85.372     E(ANGL)=125.657    |
 | E(IMPR)=37.544     E(VDW )=23.437     E(CDIH)=23.032     E(NOE )=55.500     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=514.798         E(kin)=197.189       temperature=245.924    |
 | Etotal =317.608    grad(E)=48.489     E(BOND)=73.050     E(ANGL)=126.686    |
 | E(IMPR)=26.201     E(VDW )=22.090     E(CDIH)=28.205     E(NOE )=41.375     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983695     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=516.948         E(kin)=197.189       temperature=245.924    |
 | Etotal =319.758    grad(E)=48.463     E(BOND)=73.050     E(ANGL)=126.686    |
 | E(IMPR)=26.201     E(VDW )=24.240     E(CDIH)=28.205     E(NOE )=41.375     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=425.337         E(kin)=149.212       temperature=186.089    |
 | Etotal =276.125    grad(E)=45.128     E(BOND)=54.971     E(ANGL)=109.643    |
 | E(IMPR)=31.045     E(VDW )=14.570     E(CDIH)=11.236     E(NOE )=54.660     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.930445     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=425.710         E(kin)=149.212       temperature=186.089    |
 | Etotal =276.498    grad(E)=45.180     E(BOND)=54.971     E(ANGL)=109.643    |
 | E(IMPR)=31.045     E(VDW )=14.943     E(CDIH)=11.236     E(NOE )=54.660     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=344.496         E(kin)=118.436       temperature=147.707    |
 | Etotal =226.059    grad(E)=37.953     E(BOND)=45.514     E(ANGL)=75.059     |
 | E(IMPR)=21.540     E(VDW )=10.479     E(CDIH)=18.807     E(NOE )=54.660     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.984716     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=342.746         E(kin)=118.436       temperature=147.707    |
 | Etotal =224.309    grad(E)=37.963     E(BOND)=45.514     E(ANGL)=75.059     |
 | E(IMPR)=21.540     E(VDW )=8.730      E(CDIH)=18.807     E(NOE )=54.660     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=259.848         E(kin)=78.621        temperature=98.052     |
 | Etotal =181.227    grad(E)=32.770     E(BOND)=31.102     E(ANGL)=61.935     |
 | E(IMPR)=13.551     E(VDW )=4.742      E(CDIH)=16.221     E(NOE )=53.676     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.980521     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =134.235    grad(E)=3.495      E(BOND)=5.836      E(ANGL)=23.828     |
 | E(IMPR)=3.051      E(VDW )=32.378     E(CDIH)=15.639     E(NOE )=53.502     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =129.504    grad(E)=1.846      E(BOND)=5.091      E(ANGL)=23.226     |
 | E(IMPR)=2.834      E(VDW )=29.252     E(CDIH)=14.840     E(NOE )=54.261     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =127.218    grad(E)=1.655      E(BOND)=4.484      E(ANGL)=22.436     |
 | E(IMPR)=2.841      E(VDW )=27.809     E(CDIH)=14.922     E(NOE )=54.727     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.932    grad(E)=1.566      E(BOND)=4.141      E(ANGL)=21.945     |
 | E(IMPR)=2.645      E(VDW )=25.530     E(CDIH)=14.293     E(NOE )=56.378     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.875    grad(E)=1.039      E(BOND)=4.235      E(ANGL)=21.867     |
 | E(IMPR)=2.618      E(VDW )=25.178     E(CDIH)=14.027     E(NOE )=55.948     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.893    grad(E)=0.934      E(BOND)=4.289      E(ANGL)=22.550     |
 | E(IMPR)=2.802      E(VDW )=23.656     E(CDIH)=13.838     E(NOE )=55.758     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.807    grad(E)=1.046      E(BOND)=4.235      E(ANGL)=22.246     |
 | E(IMPR)=2.814      E(VDW )=22.790     E(CDIH)=13.685     E(NOE )=56.036     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.812    grad(E)=1.084      E(BOND)=4.180      E(ANGL)=21.609     |
 | E(IMPR)=2.976      E(VDW )=22.065     E(CDIH)=13.592     E(NOE )=56.389     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.534    grad(E)=1.265      E(BOND)=3.831      E(ANGL)=21.839     |
 | E(IMPR)=3.003      E(VDW )=19.883     E(CDIH)=13.428     E(NOE )=57.552     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.776    grad(E)=1.296      E(BOND)=3.717      E(ANGL)=21.848     |
 | E(IMPR)=3.060      E(VDW )=17.627     E(CDIH)=12.590     E(NOE )=58.935     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.169    grad(E)=1.246      E(BOND)=3.853      E(ANGL)=20.747     |
 | E(IMPR)=3.171      E(VDW )=17.129     E(CDIH)=12.003     E(NOE )=59.265     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.224    grad(E)=0.806      E(BOND)=3.658      E(ANGL)=20.582     |
 | E(IMPR)=3.033      E(VDW )=17.315     E(CDIH)=11.952     E(NOE )=58.684     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.794    grad(E)=0.793      E(BOND)=3.548      E(ANGL)=20.770     |
 | E(IMPR)=2.923      E(VDW )=17.024     E(CDIH)=11.845     E(NOE )=58.684     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.205    grad(E)=1.236      E(BOND)=3.522      E(ANGL)=20.940     |
 | E(IMPR)=2.887      E(VDW )=16.766     E(CDIH)=12.153     E(NOE )=57.936     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.662    grad(E)=0.682      E(BOND)=3.569      E(ANGL)=20.937     |
 | E(IMPR)=2.971      E(VDW )=16.785     E(CDIH)=12.347     E(NOE )=57.053     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.231    grad(E)=0.661      E(BOND)=3.455      E(ANGL)=20.408     |
 | E(IMPR)=2.962      E(VDW )=16.737     E(CDIH)=12.438     E(NOE )=57.231     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.814    grad(E)=0.640      E(BOND)=3.648      E(ANGL)=20.218     |
 | E(IMPR)=2.841      E(VDW )=16.656     E(CDIH)=12.756     E(NOE )=56.695     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.508    grad(E)=0.451      E(BOND)=3.628      E(ANGL)=20.107     |
 | E(IMPR)=2.846      E(VDW )=16.465     E(CDIH)=12.584     E(NOE )=56.879     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.160    grad(E)=0.700      E(BOND)=3.618      E(ANGL)=20.156     |
 | E(IMPR)=2.758      E(VDW )=15.963     E(CDIH)=12.306     E(NOE )=57.359     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.738    grad(E)=0.661      E(BOND)=3.369      E(ANGL)=19.984     |
 | E(IMPR)=2.814      E(VDW )=16.208     E(CDIH)=12.691     E(NOE )=56.674     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.484    grad(E)=0.494      E(BOND)=3.343      E(ANGL)=19.936     |
 | E(IMPR)=2.919      E(VDW )=16.398     E(CDIH)=12.915     E(NOE )=55.973     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.268    grad(E)=0.540      E(BOND)=3.441      E(ANGL)=20.261     |
 | E(IMPR)=2.836      E(VDW )=16.206     E(CDIH)=12.882     E(NOE )=55.641     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.140    grad(E)=0.366      E(BOND)=3.533      E(ANGL)=20.241     |
 | E(IMPR)=2.825      E(VDW )=16.127     E(CDIH)=12.915     E(NOE )=55.498     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.965    grad(E)=0.414      E(BOND)=3.495      E(ANGL)=20.038     |
 | E(IMPR)=2.783      E(VDW )=16.079     E(CDIH)=12.669     E(NOE )=55.902     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.796    grad(E)=0.443      E(BOND)=3.331      E(ANGL)=19.905     |
 | E(IMPR)=2.754      E(VDW )=15.989     E(CDIH)=12.344     E(NOE )=56.472     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.659    grad(E)=0.486      E(BOND)=3.393      E(ANGL)=19.803     |
 | E(IMPR)=2.763      E(VDW )=16.062     E(CDIH)=12.344     E(NOE )=56.294     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.563    grad(E)=0.301      E(BOND)=3.412      E(ANGL)=19.831     |
 | E(IMPR)=2.760      E(VDW )=16.112     E(CDIH)=12.173     E(NOE )=56.275     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.501    grad(E)=0.268      E(BOND)=3.441      E(ANGL)=19.900     |
 | E(IMPR)=2.771      E(VDW )=15.893     E(CDIH)=12.145     E(NOE )=56.350     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.393    grad(E)=0.422      E(BOND)=3.425      E(ANGL)=19.757     |
 | E(IMPR)=2.734      E(VDW )=15.937     E(CDIH)=12.216     E(NOE )=56.324     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.270    grad(E)=0.383      E(BOND)=3.407      E(ANGL)=19.702     |
 | E(IMPR)=2.654      E(VDW )=15.846     E(CDIH)=11.997     E(NOE )=56.665     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.184    grad(E)=0.325      E(BOND)=3.383      E(ANGL)=19.645     |
 | E(IMPR)=2.713      E(VDW )=15.664     E(CDIH)=11.896     E(NOE )=56.882     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.076    grad(E)=0.296      E(BOND)=3.430      E(ANGL)=19.767     |
 | E(IMPR)=2.758      E(VDW )=15.461     E(CDIH)=11.941     E(NOE )=56.720     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.983    grad(E)=0.315      E(BOND)=3.398      E(ANGL)=19.659     |
 | E(IMPR)=2.731      E(VDW )=15.374     E(CDIH)=11.892     E(NOE )=56.929     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.881    grad(E)=0.305      E(BOND)=3.406      E(ANGL)=19.523     |
 | E(IMPR)=2.729      E(VDW )=15.282     E(CDIH)=11.894     E(NOE )=57.049     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.781    grad(E)=0.334      E(BOND)=3.479      E(ANGL)=19.534     |
 | E(IMPR)=2.746      E(VDW )=15.137     E(CDIH)=11.914     E(NOE )=56.971     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.711    grad(E)=0.236      E(BOND)=3.527      E(ANGL)=19.709     |
 | E(IMPR)=2.745      E(VDW )=15.065     E(CDIH)=11.755     E(NOE )=56.909     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.648    grad(E)=0.307      E(BOND)=3.450      E(ANGL)=19.693     |
 | E(IMPR)=2.734      E(VDW )=14.881     E(CDIH)=11.718     E(NOE )=57.173     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.561    grad(E)=0.325      E(BOND)=3.279      E(ANGL)=19.600     |
 | E(IMPR)=2.738      E(VDW )=14.649     E(CDIH)=11.661     E(NOE )=57.635     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0001 -----------------------
 | Etotal =109.455    grad(E)=0.339      E(BOND)=3.273      E(ANGL)=19.349     |
 | E(IMPR)=2.738      E(VDW )=14.503     E(CDIH)=11.510     E(NOE )=58.082     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.352    grad(E)=0.333      E(BOND)=3.299      E(ANGL)=19.252     |
 | E(IMPR)=2.735      E(VDW )=14.338     E(CDIH)=11.346     E(NOE )=58.383     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.122 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.122  E(NOE)=  43.610

 NOEPRI: RMS diff. =   0.086,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.086,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.856383E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.506  Energy=    0.013 C=    1.000 Equil=  -70.065 Delta=   -6.559
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.063  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.699
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.786
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.78561     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.003
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.348260E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.505
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.504814     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.354
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.354338     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_26.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_26.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    27.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.161048892E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.08523      0.21646      0.11096
         ang. mom. [amu A/ps]  : -12862.51558  55071.00373  12679.66832
         kin. ener. [Kcal/mol] :      2.13553
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1510.851        E(kin)=731.323       temperature=912.066    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1982.458        E(kin)=832.090       temperature=1037.737   |
 | Etotal =1150.368   grad(E)=60.478     E(BOND)=210.910    E(ANGL)=382.461    |
 | E(IMPR)=115.083    E(VDW )=11.387     E(CDIH)=135.103    E(NOE )=295.425    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1911.383        E(kin)=809.297       temperature=1009.310   |
 | Etotal =1102.086   grad(E)=58.525     E(BOND)=228.128    E(ANGL)=387.480    |
 | E(IMPR)=116.438    E(VDW )=14.036     E(CDIH)=115.334    E(NOE )=240.671    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1767.576        E(kin)=796.291       temperature=993.091    |
 | Etotal =971.284    grad(E)=57.232     E(BOND)=214.736    E(ANGL)=374.845    |
 | E(IMPR)=82.907     E(VDW )=13.932     E(CDIH)=107.993    E(NOE )=176.871    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1748.370        E(kin)=799.982       temperature=997.693    |
 | Etotal =948.388    grad(E)=57.461     E(BOND)=205.816    E(ANGL)=355.633    |
 | E(IMPR)=124.319    E(VDW )=17.817     E(CDIH)=95.247     E(NOE )=149.556    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1707.015        E(kin)=821.149       temperature=1024.091   |
 | Etotal =885.867    grad(E)=53.728     E(BOND)=209.494    E(ANGL)=330.985    |
 | E(IMPR)=72.715     E(VDW )=17.938     E(CDIH)=97.673     E(NOE )=157.061    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1663.721        E(kin)=795.145       temperature=991.661    |
 | Etotal =868.576    grad(E)=54.984     E(BOND)=190.114    E(ANGL)=325.365    |
 | E(IMPR)=83.534     E(VDW )=22.294     E(CDIH)=111.214    E(NOE )=136.054    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1697.047        E(kin)=796.464       temperature=993.306    |
 | Etotal =900.583    grad(E)=54.127     E(BOND)=197.478    E(ANGL)=357.905    |
 | E(IMPR)=96.433     E(VDW )=25.608     E(CDIH)=93.519     E(NOE )=129.640    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1690.391        E(kin)=788.848       temperature=983.808    |
 | Etotal =901.543    grad(E)=56.189     E(BOND)=196.509    E(ANGL)=369.216    |
 | E(IMPR)=108.433    E(VDW )=25.533     E(CDIH)=83.902     E(NOE )=117.949    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1640.372        E(kin)=800.624       temperature=998.494    |
 | Etotal =839.748    grad(E)=54.418     E(BOND)=176.307    E(ANGL)=338.852    |
 | E(IMPR)=101.846    E(VDW )=21.412     E(CDIH)=70.828     E(NOE )=130.502    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1702.660        E(kin)=776.010       temperature=967.796    |
 | Etotal =926.650    grad(E)=55.825     E(BOND)=200.362    E(ANGL)=382.522    |
 | E(IMPR)=86.632     E(VDW )=19.057     E(CDIH)=110.673    E(NOE )=127.404    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1698.810        E(kin)=858.303       temperature=1070.428   |
 | Etotal =840.507    grad(E)=54.282     E(BOND)=208.782    E(ANGL)=309.198    |
 | E(IMPR)=71.272     E(VDW )=20.620     E(CDIH)=104.456    E(NOE )=126.178    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1689.357        E(kin)=788.707       temperature=983.631    |
 | Etotal =900.650    grad(E)=52.610     E(BOND)=183.566    E(ANGL)=351.862    |
 | E(IMPR)=87.002     E(VDW )=19.183     E(CDIH)=116.895    E(NOE )=142.143    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1745.610        E(kin)=811.910       temperature=1012.569   |
 | Etotal =933.700    grad(E)=56.978     E(BOND)=204.142    E(ANGL)=352.062    |
 | E(IMPR)=85.380     E(VDW )=17.921     E(CDIH)=115.261    E(NOE )=158.934    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1789.675        E(kin)=809.550       temperature=1009.626   |
 | Etotal =980.125    grad(E)=58.816     E(BOND)=229.693    E(ANGL)=386.455    |
 | E(IMPR)=105.380    E(VDW )=15.117     E(CDIH)=100.397    E(NOE )=143.083    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1728.784        E(kin)=820.584       temperature=1023.386   |
 | Etotal =908.200    grad(E)=53.568     E(BOND)=225.511    E(ANGL)=322.967    |
 | E(IMPR)=113.461    E(VDW )=14.368     E(CDIH)=102.830    E(NOE )=129.063    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1709.300        E(kin)=825.184       temperature=1029.123   |
 | Etotal =884.117    grad(E)=54.968     E(BOND)=196.672    E(ANGL)=365.033    |
 | E(IMPR)=95.274     E(VDW )=13.859     E(CDIH)=96.501     E(NOE )=116.777    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1743.895        E(kin)=807.525       temperature=1007.101   |
 | Etotal =936.370    grad(E)=54.589     E(BOND)=222.851    E(ANGL)=329.433    |
 | E(IMPR)=96.218     E(VDW )=17.511     E(CDIH)=125.616    E(NOE )=144.741    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1749.448        E(kin)=782.787       temperature=976.248    |
 | Etotal =966.661    grad(E)=58.838     E(BOND)=223.445    E(ANGL)=375.006    |
 | E(IMPR)=117.344    E(VDW )=20.838     E(CDIH)=105.761    E(NOE )=124.267    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1696.741        E(kin)=798.522       temperature=995.872    |
 | Etotal =898.219    grad(E)=57.587     E(BOND)=223.802    E(ANGL)=373.780    |
 | E(IMPR)=68.878     E(VDW )=22.217     E(CDIH)=90.444     E(NOE )=119.099    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1692.720        E(kin)=830.398       temperature=1035.626   |
 | Etotal =862.322    grad(E)=54.438     E(BOND)=180.173    E(ANGL)=365.124    |
 | E(IMPR)=93.451     E(VDW )=23.412     E(CDIH)=83.325     E(NOE )=116.837    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1676.614        E(kin)=815.817       temperature=1017.442   |
 | Etotal =860.798    grad(E)=56.174     E(BOND)=199.118    E(ANGL)=336.360    |
 | E(IMPR)=88.565     E(VDW )=22.745     E(CDIH)=93.105     E(NOE )=120.904    |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1677.432        E(kin)=817.254       temperature=1019.234   |
 | Etotal =860.178    grad(E)=56.278     E(BOND)=233.296    E(ANGL)=325.135    |
 | E(IMPR)=87.468     E(VDW )=20.417     E(CDIH)=83.497     E(NOE )=110.365    |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1681.450        E(kin)=740.293       temperature=923.253    |
 | Etotal =941.156    grad(E)=61.149     E(BOND)=242.072    E(ANGL)=392.626    |
 | E(IMPR)=78.779     E(VDW )=20.478     E(CDIH)=72.364     E(NOE )=134.837    |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1689.855        E(kin)=793.071       temperature=989.075    |
 | Etotal =896.784    grad(E)=57.240     E(BOND)=229.344    E(ANGL)=329.875    |
 | E(IMPR)=94.890     E(VDW )=21.692     E(CDIH)=71.196     E(NOE )=149.786    |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1710.455        E(kin)=826.267       temperature=1030.475   |
 | Etotal =884.188    grad(E)=58.647     E(BOND)=218.088    E(ANGL)=360.174    |
 | E(IMPR)=97.502     E(VDW )=25.565     E(CDIH)=72.506     E(NOE )=110.353    |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1718.762        E(kin)=811.807       temperature=1012.441   |
 | Etotal =906.955    grad(E)=57.118     E(BOND)=226.145    E(ANGL)=358.577    |
 | E(IMPR)=88.485     E(VDW )=31.364     E(CDIH)=83.003     E(NOE )=119.381    |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1662.353        E(kin)=813.055       temperature=1013.997   |
 | Etotal =849.298    grad(E)=57.959     E(BOND)=221.586    E(ANGL)=343.389    |
 | E(IMPR)=74.950     E(VDW )=30.372     E(CDIH)=67.835     E(NOE )=111.166    |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1666.432        E(kin)=760.143       temperature=948.008    |
 | Etotal =906.289    grad(E)=58.476     E(BOND)=226.164    E(ANGL)=397.801    |
 | E(IMPR)=76.838     E(VDW )=28.860     E(CDIH)=61.672     E(NOE )=114.955    |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1669.440        E(kin)=817.073       temperature=1019.009   |
 | Etotal =852.366    grad(E)=58.252     E(BOND)=221.618    E(ANGL)=350.547    |
 | E(IMPR)=85.686     E(VDW )=27.522     E(CDIH)=56.431     E(NOE )=110.561    |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1713.389        E(kin)=784.795       temperature=978.753    |
 | Etotal =928.594    grad(E)=61.929     E(BOND)=227.405    E(ANGL)=401.416    |
 | E(IMPR)=105.665    E(VDW )=25.221     E(CDIH)=59.137     E(NOE )=109.750    |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1682.983        E(kin)=804.988       temperature=1003.936   |
 | Etotal =877.996    grad(E)=59.775     E(BOND)=238.009    E(ANGL)=370.024    |
 | E(IMPR)=68.565     E(VDW )=24.497     E(CDIH)=65.743     E(NOE )=111.158    |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1662.430        E(kin)=774.861       temperature=966.364    |
 | Etotal =887.569    grad(E)=59.355     E(BOND)=236.952    E(ANGL)=351.125    |
 | E(IMPR)=75.999     E(VDW )=22.166     E(CDIH)=78.188     E(NOE )=123.138    |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1683.440        E(kin)=771.669       temperature=962.383    |
 | Etotal =911.770    grad(E)=61.483     E(BOND)=224.360    E(ANGL)=404.651    |
 | E(IMPR)=74.842     E(VDW )=21.530     E(CDIH)=74.382     E(NOE )=112.006    |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1658.051        E(kin)=796.761       temperature=993.677    |
 | Etotal =861.290    grad(E)=60.609     E(BOND)=222.176    E(ANGL)=375.893    |
 | E(IMPR)=64.492     E(VDW )=24.385     E(CDIH)=60.255     E(NOE )=114.089    |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1649.141        E(kin)=800.672       temperature=998.554    |
 | Etotal =848.468    grad(E)=56.737     E(BOND)=203.906    E(ANGL)=375.344    |
 | E(IMPR)=62.582     E(VDW )=25.839     E(CDIH)=83.818     E(NOE )=96.979     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1621.711        E(kin)=819.775       temperature=1022.378   |
 | Etotal =801.937    grad(E)=58.927     E(BOND)=201.087    E(ANGL)=375.948    |
 | E(IMPR)=75.460     E(VDW )=27.195     E(CDIH)=75.352     E(NOE )=46.894     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1625.869        E(kin)=808.292       temperature=1008.057   |
 | Etotal =817.577    grad(E)=56.567     E(BOND)=220.163    E(ANGL)=368.593    |
 | E(IMPR)=102.119    E(VDW )=27.760     E(CDIH)=74.814     E(NOE )=24.127     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1640.887        E(kin)=812.878       temperature=1013.777   |
 | Etotal =828.009    grad(E)=58.848     E(BOND)=212.511    E(ANGL)=388.216    |
 | E(IMPR)=52.580     E(VDW )=29.842     E(CDIH)=81.697     E(NOE )=63.164     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1585.826        E(kin)=806.151       temperature=1005.387   |
 | Etotal =779.675    grad(E)=57.005     E(BOND)=224.575    E(ANGL)=344.805    |
 | E(IMPR)=89.974     E(VDW )=30.079     E(CDIH)=62.755     E(NOE )=27.487     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1556.711        E(kin)=767.317       temperature=956.955    |
 | Etotal =789.394    grad(E)=57.541     E(BOND)=219.224    E(ANGL)=368.550    |
 | E(IMPR)=87.334     E(VDW )=28.813     E(CDIH)=67.334     E(NOE )=18.139     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1624.897        E(kin)=788.429       temperature=983.285    |
 | Etotal =836.468    grad(E)=60.302     E(BOND)=238.310    E(ANGL)=413.302    |
 | E(IMPR)=71.809     E(VDW )=27.077     E(CDIH)=72.359     E(NOE )=13.612     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1573.544        E(kin)=794.113       temperature=990.374    |
 | Etotal =779.432    grad(E)=58.430     E(BOND)=228.042    E(ANGL)=348.127    |
 | E(IMPR)=71.374     E(VDW )=27.494     E(CDIH)=77.332     E(NOE )=27.063     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1607.540        E(kin)=797.928       temperature=995.131    |
 | Etotal =809.612    grad(E)=58.629     E(BOND)=210.835    E(ANGL)=380.297    |
 | E(IMPR)=75.987     E(VDW )=31.041     E(CDIH)=90.214     E(NOE )=21.239     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1636.674        E(kin)=823.629       temperature=1027.184   |
 | Etotal =813.046    grad(E)=56.972     E(BOND)=209.434    E(ANGL)=373.256    |
 | E(IMPR)=76.304     E(VDW )=33.602     E(CDIH)=83.192     E(NOE )=37.259     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1584.597        E(kin)=786.550       temperature=980.942    |
 | Etotal =798.047    grad(E)=57.090     E(BOND)=209.959    E(ANGL)=373.737    |
 | E(IMPR)=93.014     E(VDW )=30.887     E(CDIH)=80.372     E(NOE )=10.077     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1613.418        E(kin)=791.259       temperature=986.814    |
 | Etotal =822.159    grad(E)=57.993     E(BOND)=194.748    E(ANGL)=408.965    |
 | E(IMPR)=78.783     E(VDW )=27.845     E(CDIH)=87.241     E(NOE )=24.577     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1600.701        E(kin)=807.794       temperature=1007.436   |
 | Etotal =792.907    grad(E)=58.304     E(BOND)=236.539    E(ANGL)=349.256    |
 | E(IMPR)=71.383     E(VDW )=26.075     E(CDIH)=77.463     E(NOE )=32.191     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1644.882        E(kin)=804.539       temperature=1003.376   |
 | Etotal =840.344    grad(E)=62.263     E(BOND)=260.436    E(ANGL)=350.176    |
 | E(IMPR)=77.627     E(VDW )=26.352     E(CDIH)=93.426     E(NOE )=32.326     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1629.934        E(kin)=813.420       temperature=1014.453   |
 | Etotal =816.514    grad(E)=60.191     E(BOND)=227.570    E(ANGL)=374.983    |
 | E(IMPR)=67.388     E(VDW )=27.130     E(CDIH)=89.053     E(NOE )=30.390     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1630.143        E(kin)=780.889       temperature=973.882    |
 | Etotal =849.253    grad(E)=60.314     E(BOND)=250.424    E(ANGL)=381.748    |
 | E(IMPR)=72.655     E(VDW )=29.778     E(CDIH)=70.540     E(NOE )=44.109     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1620.356        E(kin)=782.011       temperature=975.281    |
 | Etotal =838.345    grad(E)=57.861     E(BOND)=209.942    E(ANGL)=413.011    |
 | E(IMPR)=91.132     E(VDW )=31.365     E(CDIH)=71.617     E(NOE )=21.279     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1634.759        E(kin)=773.719       temperature=964.939    |
 | Etotal =861.040    grad(E)=59.166     E(BOND)=254.724    E(ANGL)=372.224    |
 | E(IMPR)=104.110    E(VDW )=28.883     E(CDIH)=80.910     E(NOE )=20.187     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1603.867        E(kin)=755.790       temperature=942.579    |
 | Etotal =848.078    grad(E)=60.710     E(BOND)=227.272    E(ANGL)=408.232    |
 | E(IMPR)=75.297     E(VDW )=29.145     E(CDIH)=83.866     E(NOE )=24.265     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1618.436        E(kin)=808.919       temperature=1008.839   |
 | Etotal =809.517    grad(E)=56.436     E(BOND)=203.469    E(ANGL)=386.555    |
 | E(IMPR)=85.820     E(VDW )=33.348     E(CDIH)=80.476     E(NOE )=19.849     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1661.062        E(kin)=862.894       temperature=1076.153   |
 | Etotal =798.168    grad(E)=56.912     E(BOND)=205.902    E(ANGL)=368.894    |
 | E(IMPR)=83.154     E(VDW )=34.277     E(CDIH)=88.215     E(NOE )=17.726     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1641.176        E(kin)=810.933       temperature=1011.351   |
 | Etotal =830.243    grad(E)=61.783     E(BOND)=238.144    E(ANGL)=378.860    |
 | E(IMPR)=82.758     E(VDW )=34.292     E(CDIH)=73.283     E(NOE )=22.907     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1636.255        E(kin)=793.744       temperature=989.914    |
 | Etotal =842.510    grad(E)=57.720     E(BOND)=217.787    E(ANGL)=389.603    |
 | E(IMPR)=97.129     E(VDW )=31.837     E(CDIH)=69.171     E(NOE )=36.984     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1645.778        E(kin)=787.946       temperature=982.682    |
 | Etotal =857.832    grad(E)=58.820     E(BOND)=211.023    E(ANGL)=428.442    |
 | E(IMPR)=87.483     E(VDW )=31.500     E(CDIH)=66.696     E(NOE )=32.689     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1632.550        E(kin)=795.518       temperature=992.125    |
 | Etotal =837.032    grad(E)=64.062     E(BOND)=266.233    E(ANGL)=364.672    |
 | E(IMPR)=63.179     E(VDW )=33.106     E(CDIH)=78.387     E(NOE )=31.454     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1641.947        E(kin)=848.054       temperature=1057.646   |
 | Etotal =793.892    grad(E)=60.004     E(BOND)=235.867    E(ANGL)=328.903    |
 | E(IMPR)=87.317     E(VDW )=31.316     E(CDIH)=90.048     E(NOE )=20.442     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1633.783        E(kin)=771.232       temperature=961.838    |
 | Etotal =862.551    grad(E)=63.718     E(BOND)=254.143    E(ANGL)=363.185    |
 | E(IMPR)=89.033     E(VDW )=27.872     E(CDIH)=94.705     E(NOE )=33.613     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1658.002        E(kin)=821.104       temperature=1024.036   |
 | Etotal =836.898    grad(E)=64.005     E(BOND)=259.458    E(ANGL)=355.141    |
 | E(IMPR)=93.259     E(VDW )=28.119     E(CDIH)=86.708     E(NOE )=14.212     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1671.071        E(kin)=805.210       temperature=1004.214   |
 | Etotal =865.861    grad(E)=61.905     E(BOND)=234.865    E(ANGL)=395.261    |
 | E(IMPR)=87.636     E(VDW )=26.683     E(CDIH)=104.386    E(NOE )=17.030     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1664.352        E(kin)=797.468       temperature=994.558    |
 | Etotal =866.884    grad(E)=61.839     E(BOND)=241.931    E(ANGL)=385.689    |
 | E(IMPR)=96.987     E(VDW )=24.420     E(CDIH)=101.244    E(NOE )=16.612     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1629.403        E(kin)=827.164       temperature=1031.593   |
 | Etotal =802.239    grad(E)=61.706     E(BOND)=231.808    E(ANGL)=348.803    |
 | E(IMPR)=86.676     E(VDW )=22.989     E(CDIH)=93.157     E(NOE )=18.806     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1645.356        E(kin)=787.141       temperature=981.679    |
 | Etotal =858.214    grad(E)=61.810     E(BOND)=240.702    E(ANGL)=378.034    |
 | E(IMPR)=100.006    E(VDW )=23.214     E(CDIH)=87.695     E(NOE )=28.561     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1600.103        E(kin)=774.302       temperature=965.667    |
 | Etotal =825.800    grad(E)=59.822     E(BOND)=214.050    E(ANGL)=380.554    |
 | E(IMPR)=101.301    E(VDW )=23.544     E(CDIH)=76.229     E(NOE )=30.122     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1658.365        E(kin)=784.827       temperature=978.792    |
 | Etotal =873.538    grad(E)=64.681     E(BOND)=259.528    E(ANGL)=381.890    |
 | E(IMPR)=104.821    E(VDW )=22.802     E(CDIH)=89.009     E(NOE )=15.488     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1599.834        E(kin)=821.310       temperature=1024.293   |
 | Etotal =778.524    grad(E)=60.657     E(BOND)=216.253    E(ANGL)=355.834    |
 | E(IMPR)=87.185     E(VDW )=22.489     E(CDIH)=76.987     E(NOE )=19.775     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1581.958        E(kin)=806.437       temperature=1005.743   |
 | Etotal =775.521    grad(E)=58.646     E(BOND)=228.336    E(ANGL)=342.784    |
 | E(IMPR)=87.969     E(VDW )=23.158     E(CDIH)=73.767     E(NOE )=19.507     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1642.214        E(kin)=818.704       temperature=1021.043   |
 | Etotal =823.510    grad(E)=63.608     E(BOND)=234.459    E(ANGL)=333.910    |
 | E(IMPR)=99.369     E(VDW )=24.610     E(CDIH)=99.289     E(NOE )=31.872     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1610.767        E(kin)=787.309       temperature=981.889    |
 | Etotal =823.457    grad(E)=63.487     E(BOND)=204.532    E(ANGL)=415.708    |
 | E(IMPR)=80.114     E(VDW )=25.766     E(CDIH)=77.966     E(NOE )=19.371     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1595.956        E(kin)=832.564       temperature=1038.328   |
 | Etotal =763.392    grad(E)=58.028     E(BOND)=219.387    E(ANGL)=343.751    |
 | E(IMPR)=87.365     E(VDW )=25.512     E(CDIH)=65.799     E(NOE )=21.577     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1613.378        E(kin)=792.304       temperature=988.118    |
 | Etotal =821.074    grad(E)=62.730     E(BOND)=256.790    E(ANGL)=343.368    |
 | E(IMPR)=97.372     E(VDW )=20.942     E(CDIH)=64.218     E(NOE )=38.384     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1574.613        E(kin)=791.195       temperature=986.734    |
 | Etotal =783.418    grad(E)=61.437     E(BOND)=234.965    E(ANGL)=361.713    |
 | E(IMPR)=72.945     E(VDW )=19.943     E(CDIH)=66.104     E(NOE )=27.748     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1579.660        E(kin)=835.927       temperature=1042.522   |
 | Etotal =743.733    grad(E)=60.555     E(BOND)=221.442    E(ANGL)=329.863    |
 | E(IMPR)=83.012     E(VDW )=21.025     E(CDIH)=58.656     E(NOE )=29.736     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1616.492        E(kin)=800.911       temperature=998.852    |
 | Etotal =815.580    grad(E)=61.577     E(BOND)=229.354    E(ANGL)=393.002    |
 | E(IMPR)=93.902     E(VDW )=18.655     E(CDIH)=54.958     E(NOE )=25.709     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1591.504        E(kin)=817.023       temperature=1018.946   |
 | Etotal =774.481    grad(E)=62.007     E(BOND)=237.275    E(ANGL)=353.883    |
 | E(IMPR)=91.381     E(VDW )=19.458     E(CDIH)=49.723     E(NOE )=22.761     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1576.178        E(kin)=718.623       temperature=896.227    |
 | Etotal =857.555    grad(E)=63.937     E(BOND)=237.360    E(ANGL)=421.828    |
 | E(IMPR)=86.370     E(VDW )=20.137     E(CDIH)=55.793     E(NOE )=36.067     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1565.680        E(kin)=806.002       temperature=1005.202   |
 | Etotal =759.678    grad(E)=62.542     E(BOND)=241.374    E(ANGL)=345.789    |
 | E(IMPR)=73.195     E(VDW )=20.441     E(CDIH)=47.106     E(NOE )=31.774     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1583.060        E(kin)=809.683       temperature=1009.792   |
 | Etotal =773.377    grad(E)=59.832     E(BOND)=242.055    E(ANGL)=355.475    |
 | E(IMPR)=81.528     E(VDW )=20.412     E(CDIH)=48.593     E(NOE )=25.314     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1579.262        E(kin)=807.131       temperature=1006.610   |
 | Etotal =772.131    grad(E)=60.608     E(BOND)=247.783    E(ANGL)=339.185    |
 | E(IMPR)=63.061     E(VDW )=19.901     E(CDIH)=51.127     E(NOE )=51.073     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1580.932        E(kin)=761.365       temperature=949.532    |
 | Etotal =819.566    grad(E)=61.685     E(BOND)=270.716    E(ANGL)=377.219    |
 | E(IMPR)=84.602     E(VDW )=18.866     E(CDIH)=48.933     E(NOE )=19.231     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1589.080        E(kin)=785.176       temperature=979.228    |
 | Etotal =803.904    grad(E)=62.153     E(BOND)=226.973    E(ANGL)=400.024    |
 | E(IMPR)=80.212     E(VDW )=19.226     E(CDIH)=53.943     E(NOE )=23.526     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1601.088        E(kin)=816.494       temperature=1018.286   |
 | Etotal =784.595    grad(E)=61.599     E(BOND)=226.845    E(ANGL)=399.661    |
 | E(IMPR)=81.530     E(VDW )=19.690     E(CDIH)=44.487     E(NOE )=12.381     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1600.736        E(kin)=799.015       temperature=996.487    |
 | Etotal =801.721    grad(E)=63.795     E(BOND)=217.844    E(ANGL)=408.591    |
 | E(IMPR)=99.145     E(VDW )=21.203     E(CDIH)=39.467     E(NOE )=15.470     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1603.046        E(kin)=823.004       temperature=1026.405   |
 | Etotal =780.042    grad(E)=62.171     E(BOND)=232.702    E(ANGL)=339.188    |
 | E(IMPR)=95.510     E(VDW )=22.257     E(CDIH)=47.974     E(NOE )=42.412     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1604.921        E(kin)=775.319       temperature=966.935    |
 | Etotal =829.602    grad(E)=65.172     E(BOND)=290.005    E(ANGL)=346.111    |
 | E(IMPR)=92.758     E(VDW )=22.450     E(CDIH)=49.719     E(NOE )=28.557     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1553.215        E(kin)=795.864       temperature=992.557    |
 | Etotal =757.351    grad(E)=65.396     E(BOND)=244.565    E(ANGL)=375.161    |
 | E(IMPR)=59.610     E(VDW )=21.392     E(CDIH)=44.074     E(NOE )=12.550     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1586.737        E(kin)=785.242       temperature=979.311    |
 | Etotal =801.494    grad(E)=66.483     E(BOND)=261.189    E(ANGL)=349.692    |
 | E(IMPR)=104.735    E(VDW )=21.420     E(CDIH)=45.180     E(NOE )=19.279     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1551.199        E(kin)=806.831       temperature=1006.235   |
 | Etotal =744.368    grad(E)=60.863     E(BOND)=222.922    E(ANGL)=335.142    |
 | E(IMPR)=91.470     E(VDW )=21.950     E(CDIH)=43.961     E(NOE )=28.923     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1561.159        E(kin)=787.448       temperature=982.062    |
 | Etotal =773.711    grad(E)=63.751     E(BOND)=245.675    E(ANGL)=381.020    |
 | E(IMPR)=69.109     E(VDW )=20.878     E(CDIH)=39.981     E(NOE )=17.048     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1603.193        E(kin)=801.237       temperature=999.258    |
 | Etotal =801.956    grad(E)=65.019     E(BOND)=268.825    E(ANGL)=367.465    |
 | E(IMPR)=77.985     E(VDW )=21.443     E(CDIH)=38.684     E(NOE )=27.554     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1584.994        E(kin)=824.540       temperature=1028.320   |
 | Etotal =760.454    grad(E)=63.314     E(BOND)=237.630    E(ANGL)=349.301    |
 | E(IMPR)=87.122     E(VDW )=22.839     E(CDIH)=46.348     E(NOE )=17.214     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1591.727        E(kin)=767.064       temperature=956.640    |
 | Etotal =824.664    grad(E)=64.726     E(BOND)=246.980    E(ANGL)=383.082    |
 | E(IMPR)=98.102     E(VDW )=25.371     E(CDIH)=46.879     E(NOE )=24.251     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1576.454        E(kin)=850.993       temperature=1061.311   |
 | Etotal =725.462    grad(E)=61.564     E(BOND)=249.639    E(ANGL)=314.520    |
 | E(IMPR)=79.036     E(VDW )=26.382     E(CDIH)=38.191     E(NOE )=17.692     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1572.750        E(kin)=786.383       temperature=980.733    |
 | Etotal =786.368    grad(E)=65.929     E(BOND)=270.893    E(ANGL)=350.073    |
 | E(IMPR)=73.222     E(VDW )=27.708     E(CDIH)=39.162     E(NOE )=25.311     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1603.788        E(kin)=815.797       temperature=1017.417   |
 | Etotal =787.991    grad(E)=66.454     E(BOND)=259.839    E(ANGL)=351.422    |
 | E(IMPR)=73.298     E(VDW )=27.830     E(CDIH)=43.365     E(NOE )=32.237     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1616.087        E(kin)=814.826       temperature=1016.205   |
 | Etotal =801.261    grad(E)=66.460     E(BOND)=279.385    E(ANGL)=330.907    |
 | E(IMPR)=74.978     E(VDW )=26.131     E(CDIH)=58.821     E(NOE )=31.039     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1611.420        E(kin)=808.066       temperature=1007.775   |
 | Etotal =803.354    grad(E)=64.231     E(BOND)=265.621    E(ANGL)=340.617    |
 | E(IMPR)=84.384     E(VDW )=28.651     E(CDIH)=54.304     E(NOE )=29.777     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1646.757        E(kin)=799.150       temperature=996.656    |
 | Etotal =847.607    grad(E)=65.980     E(BOND)=284.409    E(ANGL)=364.768    |
 | E(IMPR)=73.220     E(VDW )=30.643     E(CDIH)=63.945     E(NOE )=30.622     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1614.059        E(kin)=796.150       temperature=992.915    |
 | Etotal =817.909    grad(E)=66.523     E(BOND)=267.187    E(ANGL)=362.345    |
 | E(IMPR)=81.310     E(VDW )=30.261     E(CDIH)=58.514     E(NOE )=18.292     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1626.888        E(kin)=794.415       temperature=990.750    |
 | Etotal =832.474    grad(E)=66.464     E(BOND)=259.340    E(ANGL)=388.167    |
 | E(IMPR)=79.323     E(VDW )=29.545     E(CDIH)=51.171     E(NOE )=24.927     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1633.378        E(kin)=804.207       temperature=1002.962   |
 | Etotal =829.171    grad(E)=68.200     E(BOND)=291.684    E(ANGL)=352.761    |
 | E(IMPR)=87.814     E(VDW )=31.188     E(CDIH)=48.675     E(NOE )=17.049     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1627.837        E(kin)=788.641       temperature=983.550    |
 | Etotal =839.195    grad(E)=64.742     E(BOND)=261.558    E(ANGL)=376.817    |
 | E(IMPR)=83.503     E(VDW )=30.405     E(CDIH)=55.764     E(NOE )=31.149     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1641.692        E(kin)=838.258       temperature=1045.429   |
 | Etotal =803.433    grad(E)=62.020     E(BOND)=266.999    E(ANGL)=351.252    |
 | E(IMPR)=79.747     E(VDW )=32.356     E(CDIH)=52.806     E(NOE )=20.273     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1645.549        E(kin)=786.050       temperature=980.319    |
 | Etotal =859.499    grad(E)=65.456     E(BOND)=275.906    E(ANGL)=381.239    |
 | E(IMPR)=80.779     E(VDW )=35.446     E(CDIH)=66.702     E(NOE )=19.427     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1644.640        E(kin)=826.730       temperature=1031.052   |
 | Etotal =817.910    grad(E)=66.469     E(BOND)=269.137    E(ANGL)=371.932    |
 | E(IMPR)=73.234     E(VDW )=38.204     E(CDIH)=45.424     E(NOE )=19.979     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1633.402        E(kin)=786.162       temperature=980.458    |
 | Etotal =847.239    grad(E)=64.942     E(BOND)=285.864    E(ANGL)=363.579    |
 | E(IMPR)=90.847     E(VDW )=39.237     E(CDIH)=45.804     E(NOE )=21.909     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1643.900        E(kin)=783.004       temperature=976.519    |
 | Etotal =860.896    grad(E)=64.171     E(BOND)=238.586    E(ANGL)=406.638    |
 | E(IMPR)=93.485     E(VDW )=37.442     E(CDIH)=53.637     E(NOE )=31.109     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1611.816        E(kin)=771.290       temperature=961.910    |
 | Etotal =840.526    grad(E)=64.504     E(BOND)=218.409    E(ANGL)=436.278    |
 | E(IMPR)=81.368     E(VDW )=32.959     E(CDIH)=42.425     E(NOE )=29.087     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1599.707        E(kin)=771.676       temperature=962.392    |
 | Etotal =828.031    grad(E)=64.802     E(BOND)=260.748    E(ANGL)=400.961    |
 | E(IMPR)=81.613     E(VDW )=26.733     E(CDIH)=43.564     E(NOE )=14.413     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1595.860        E(kin)=810.979       temperature=1011.408   |
 | Etotal =784.881    grad(E)=63.132     E(BOND)=239.707    E(ANGL)=373.725    |
 | E(IMPR)=86.951     E(VDW )=24.801     E(CDIH)=40.353     E(NOE )=19.343     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1580.370        E(kin)=783.936       temperature=977.681    |
 | Etotal =796.434    grad(E)=64.978     E(BOND)=270.644    E(ANGL)=367.054    |
 | E(IMPR)=73.072     E(VDW )=23.788     E(CDIH)=36.162     E(NOE )=25.714     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1594.763        E(kin)=851.216       temperature=1061.589   |
 | Etotal =743.547    grad(E)=63.646     E(BOND)=243.377    E(ANGL)=346.290    |
 | E(IMPR)=76.841     E(VDW )=24.034     E(CDIH)=33.745     E(NOE )=19.261     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1592.122        E(kin)=779.732       temperature=972.438    |
 | Etotal =812.390    grad(E)=64.918     E(BOND)=294.438    E(ANGL)=363.871    |
 | E(IMPR)=75.728     E(VDW )=24.026     E(CDIH)=38.062     E(NOE )=16.265     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1570.848        E(kin)=771.369       temperature=962.008    |
 | Etotal =799.479    grad(E)=65.147     E(BOND)=230.668    E(ANGL)=408.468    |
 | E(IMPR)=85.406     E(VDW )=22.321     E(CDIH)=38.060     E(NOE )=14.555     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1576.102        E(kin)=830.760       temperature=1036.078   |
 | Etotal =745.342    grad(E)=61.848     E(BOND)=239.644    E(ANGL)=349.321    |
 | E(IMPR)=75.965     E(VDW )=20.083     E(CDIH)=46.134     E(NOE )=14.195     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1578.054        E(kin)=803.184       temperature=1001.687   |
 | Etotal =774.870    grad(E)=65.642     E(BOND)=282.818    E(ANGL)=344.932    |
 | E(IMPR)=59.178     E(VDW )=16.025     E(CDIH)=51.526     E(NOE )=20.391     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1579.177        E(kin)=763.614       temperature=952.337    |
 | Etotal =815.563    grad(E)=64.394     E(BOND)=248.019    E(ANGL)=401.397    |
 | E(IMPR)=69.687     E(VDW )=17.639     E(CDIH)=58.656     E(NOE )=20.164     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1590.583        E(kin)=794.054       temperature=990.301    |
 | Etotal =796.529    grad(E)=63.650     E(BOND)=255.255    E(ANGL)=375.474    |
 | E(IMPR)=75.721     E(VDW )=16.472     E(CDIH)=49.823     E(NOE )=23.784     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1578.564        E(kin)=834.251       temperature=1040.432   |
 | Etotal =744.313    grad(E)=63.310     E(BOND)=208.136    E(ANGL)=370.976    |
 | E(IMPR)=90.270     E(VDW )=18.573     E(CDIH)=45.017     E(NOE )=11.342     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1595.173        E(kin)=770.432       temperature=960.841    |
 | Etotal =824.740    grad(E)=65.247     E(BOND)=259.913    E(ANGL)=400.119    |
 | E(IMPR)=78.020     E(VDW )=19.215     E(CDIH)=49.565     E(NOE )=17.907     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1616.777        E(kin)=825.095       temperature=1029.012   |
 | Etotal =791.683    grad(E)=64.821     E(BOND)=280.229    E(ANGL)=330.814    |
 | E(IMPR)=81.041     E(VDW )=19.796     E(CDIH)=58.309     E(NOE )=21.495     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1605.319        E(kin)=786.354       temperature=980.697    |
 | Etotal =818.965    grad(E)=67.798     E(BOND)=276.674    E(ANGL)=365.738    |
 | E(IMPR)=91.185     E(VDW )=19.603     E(CDIH)=38.850     E(NOE )=26.915     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1611.774        E(kin)=803.613       temperature=1002.222   |
 | Etotal =808.161    grad(E)=63.910     E(BOND)=258.933    E(ANGL)=382.402    |
 | E(IMPR)=91.313     E(VDW )=19.024     E(CDIH)=31.150     E(NOE )=25.338     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1633.714        E(kin)=812.146       temperature=1012.864   |
 | Etotal =821.567    grad(E)=66.569     E(BOND)=268.296    E(ANGL)=403.327    |
 | E(IMPR)=81.283     E(VDW )=17.578     E(CDIH)=35.438     E(NOE )=15.647     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1601.118        E(kin)=777.715       temperature=969.923    |
 | Etotal =823.403    grad(E)=65.781     E(BOND)=270.283    E(ANGL)=360.189    |
 | E(IMPR)=93.367     E(VDW )=16.765     E(CDIH)=54.337     E(NOE )=28.462     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1660.961        E(kin)=776.728       temperature=968.693    |
 | Etotal =884.232    grad(E)=67.387     E(BOND)=277.918    E(ANGL)=410.840    |
 | E(IMPR)=84.175     E(VDW )=15.683     E(CDIH)=71.487     E(NOE )=24.130     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1678.567        E(kin)=803.297       temperature=1001.827   |
 | Etotal =875.271    grad(E)=68.844     E(BOND)=271.949    E(ANGL)=397.893    |
 | E(IMPR)=64.209     E(VDW )=14.394     E(CDIH)=82.915     E(NOE )=43.911     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1659.013        E(kin)=818.183       temperature=1020.392   |
 | Etotal =840.830    grad(E)=68.124     E(BOND)=282.134    E(ANGL)=377.889    |
 | E(IMPR)=77.573     E(VDW )=15.985     E(CDIH)=61.579     E(NOE )=25.670     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1656.839        E(kin)=825.934       temperature=1030.060   |
 | Etotal =830.905    grad(E)=68.354     E(BOND)=266.028    E(ANGL)=384.160    |
 | E(IMPR)=83.693     E(VDW )=18.830     E(CDIH)=51.528     E(NOE )=26.668     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1596.946        E(kin)=838.717       temperature=1046.002   |
 | Etotal =758.229    grad(E)=62.023     E(BOND)=239.172    E(ANGL)=357.476    |
 | E(IMPR)=72.961     E(VDW )=17.984     E(CDIH)=46.048     E(NOE )=24.588     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1610.108        E(kin)=775.125       temperature=966.693    |
 | Etotal =834.984    grad(E)=69.344     E(BOND)=305.756    E(ANGL)=367.498    |
 | E(IMPR)=86.228     E(VDW )=19.779     E(CDIH)=38.122     E(NOE )=17.601     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1631.861        E(kin)=828.723       temperature=1033.537   |
 | Etotal =803.138    grad(E)=63.844     E(BOND)=239.050    E(ANGL)=381.219    |
 | E(IMPR)=96.535     E(VDW )=19.714     E(CDIH)=40.129     E(NOE )=26.491     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1620.115        E(kin)=818.901       temperature=1021.288   |
 | Etotal =801.214    grad(E)=66.826     E(BOND)=281.580    E(ANGL)=363.079    |
 | E(IMPR)=81.843     E(VDW )=17.870     E(CDIH)=36.836     E(NOE )=20.006     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1585.853        E(kin)=794.225       temperature=990.513    |
 | Etotal =791.628    grad(E)=62.622     E(BOND)=247.280    E(ANGL)=366.560    |
 | E(IMPR)=106.469    E(VDW )=17.443     E(CDIH)=40.584     E(NOE )=13.291     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1592.765        E(kin)=796.649       temperature=993.536    |
 | Etotal =796.116    grad(E)=63.953     E(BOND)=226.483    E(ANGL)=383.161    |
 | E(IMPR)=92.941     E(VDW )=17.902     E(CDIH)=47.569     E(NOE )=28.061     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1622.123        E(kin)=826.933       temperature=1031.306   |
 | Etotal =795.189    grad(E)=62.695     E(BOND)=211.442    E(ANGL)=403.890    |
 | E(IMPR)=103.804    E(VDW )=20.848     E(CDIH)=41.780     E(NOE )=13.425     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1575.174        E(kin)=838.871       temperature=1046.194   |
 | Etotal =736.303    grad(E)=63.890     E(BOND)=252.573    E(ANGL)=340.654    |
 | E(IMPR)=65.146     E(VDW )=21.304     E(CDIH)=45.513     E(NOE )=11.113     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1589.103        E(kin)=778.833       temperature=971.318    |
 | Etotal =810.270    grad(E)=65.866     E(BOND)=256.855    E(ANGL)=390.876    |
 | E(IMPR)=89.157     E(VDW )=23.398     E(CDIH)=37.711     E(NOE )=12.273     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1606.029        E(kin)=831.568       temperature=1037.086   |
 | Etotal =774.460    grad(E)=60.692     E(BOND)=233.737    E(ANGL)=396.768    |
 | E(IMPR)=67.981     E(VDW )=24.818     E(CDIH)=41.254     E(NOE )=9.902      |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1633.123        E(kin)=774.776       temperature=966.258    |
 | Etotal =858.347    grad(E)=68.211     E(BOND)=262.325    E(ANGL)=387.545    |
 | E(IMPR)=97.187     E(VDW )=28.090     E(CDIH)=44.998     E(NOE )=38.203     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1594.287        E(kin)=824.717       temperature=1028.541   |
 | Etotal =769.571    grad(E)=61.420     E(BOND)=258.230    E(ANGL)=363.581    |
 | E(IMPR)=77.549     E(VDW )=29.554     E(CDIH)=31.218     E(NOE )=9.438      |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1595.758        E(kin)=807.662       temperature=1007.271   |
 | Etotal =788.096    grad(E)=63.970     E(BOND)=270.133    E(ANGL)=352.501    |
 | E(IMPR)=66.662     E(VDW )=29.323     E(CDIH)=37.040     E(NOE )=32.436     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1582.349        E(kin)=858.672       temperature=1070.889   |
 | Etotal =723.677    grad(E)=60.575     E(BOND)=243.679    E(ANGL)=343.110    |
 | E(IMPR)=57.034     E(VDW )=30.097     E(CDIH)=34.496     E(NOE )=15.260     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1601.198        E(kin)=805.596       temperature=1004.695   |
 | Etotal =795.602    grad(E)=64.295     E(BOND)=267.839    E(ANGL)=365.754    |
 | E(IMPR)=84.137     E(VDW )=28.951     E(CDIH)=37.064     E(NOE )=11.858     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1626.405        E(kin)=770.098       temperature=960.424    |
 | Etotal =856.306    grad(E)=64.263     E(BOND)=249.036    E(ANGL)=441.750    |
 | E(IMPR)=79.535     E(VDW )=29.241     E(CDIH)=42.060     E(NOE )=14.684     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1662.283        E(kin)=773.745       temperature=964.971    |
 | Etotal =888.538    grad(E)=67.967     E(BOND)=265.393    E(ANGL)=458.201    |
 | E(IMPR)=82.751     E(VDW )=29.707     E(CDIH)=40.556     E(NOE )=11.930     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1622.443        E(kin)=834.355       temperature=1040.561   |
 | Etotal =788.089    grad(E)=62.868     E(BOND)=223.473    E(ANGL)=400.941    |
 | E(IMPR)=80.407     E(VDW )=26.790     E(CDIH)=39.303     E(NOE )=17.175     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1613.839        E(kin)=831.481       temperature=1036.977   |
 | Etotal =782.358    grad(E)=63.257     E(BOND)=225.780    E(ANGL)=389.013    |
 | E(IMPR)=63.053     E(VDW )=24.370     E(CDIH)=55.836     E(NOE )=24.306     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1613.737        E(kin)=775.492       temperature=967.150    |
 | Etotal =838.245    grad(E)=65.280     E(BOND)=256.262    E(ANGL)=411.155    |
 | E(IMPR)=86.595     E(VDW )=22.818     E(CDIH)=45.361     E(NOE )=16.054     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1615.663        E(kin)=810.256       temperature=1010.506   |
 | Etotal =805.407    grad(E)=62.971     E(BOND)=234.849    E(ANGL)=411.108    |
 | E(IMPR)=75.126     E(VDW )=21.791     E(CDIH)=39.029     E(NOE )=23.503     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1617.996        E(kin)=823.467       temperature=1026.983   |
 | Etotal =794.529    grad(E)=67.086     E(BOND)=270.340    E(ANGL)=374.929    |
 | E(IMPR)=67.855     E(VDW )=19.456     E(CDIH)=33.850     E(NOE )=28.099     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1620.403        E(kin)=811.840       temperature=1012.482   |
 | Etotal =808.563    grad(E)=65.600     E(BOND)=294.219    E(ANGL)=361.928    |
 | E(IMPR)=76.399     E(VDW )=16.991     E(CDIH)=41.535     E(NOE )=17.490     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1618.183        E(kin)=776.443       temperature=968.337    |
 | Etotal =841.740    grad(E)=65.219     E(BOND)=290.372    E(ANGL)=393.486    |
 | E(IMPR)=72.672     E(VDW )=15.981     E(CDIH)=37.793     E(NOE )=31.437     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1606.061        E(kin)=824.057       temperature=1027.718   |
 | Etotal =782.004    grad(E)=64.876     E(BOND)=255.532    E(ANGL)=375.168    |
 | E(IMPR)=91.610     E(VDW )=17.130     E(CDIH)=33.660     E(NOE )=8.904      |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1565.909        E(kin)=830.935       temperature=1036.296   |
 | Etotal =734.974    grad(E)=62.536     E(BOND)=250.945    E(ANGL)=355.675    |
 | E(IMPR)=69.046     E(VDW )=16.907     E(CDIH)=28.876     E(NOE )=13.526     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1556.638        E(kin)=772.836       temperature=963.839    |
 | Etotal =783.801    grad(E)=65.116     E(BOND)=280.912    E(ANGL)=369.993    |
 | E(IMPR)=78.160     E(VDW )=18.377     E(CDIH)=22.198     E(NOE )=14.162     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1532.435        E(kin)=774.501       temperature=965.915    |
 | Etotal =757.934    grad(E)=65.513     E(BOND)=253.518    E(ANGL)=379.518    |
 | E(IMPR)=69.752     E(VDW )=17.597     E(CDIH)=26.571     E(NOE )=10.978     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1553.253        E(kin)=819.612       temperature=1022.175   |
 | Etotal =733.641    grad(E)=62.875     E(BOND)=266.388    E(ANGL)=336.474    |
 | E(IMPR)=57.228     E(VDW )=17.716     E(CDIH)=32.677     E(NOE )=23.157     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1583.712        E(kin)=808.595       temperature=1008.435   |
 | Etotal =775.117    grad(E)=61.530     E(BOND)=212.273    E(ANGL)=422.056    |
 | E(IMPR)=75.222     E(VDW )=17.918     E(CDIH)=32.078     E(NOE )=15.569     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1617.857        E(kin)=824.593       temperature=1028.386   |
 | Etotal =793.265    grad(E)=63.136     E(BOND)=263.117    E(ANGL)=375.619    |
 | E(IMPR)=74.386     E(VDW )=18.499     E(CDIH)=24.354     E(NOE )=37.289     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1611.156        E(kin)=769.880       temperature=960.152    |
 | Etotal =841.276    grad(E)=65.226     E(BOND)=234.015    E(ANGL)=420.268    |
 | E(IMPR)=101.723    E(VDW )=20.391     E(CDIH)=36.243     E(NOE )=28.635     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1604.624        E(kin)=800.555       temperature=998.408    |
 | Etotal =804.069    grad(E)=64.394     E(BOND)=235.623    E(ANGL)=400.782    |
 | E(IMPR)=79.717     E(VDW )=18.937     E(CDIH)=43.048     E(NOE )=25.962     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1594.996        E(kin)=829.998       temperature=1035.128   |
 | Etotal =764.998    grad(E)=65.382     E(BOND)=262.184    E(ANGL)=356.556    |
 | E(IMPR)=76.863     E(VDW )=18.958     E(CDIH)=36.009     E(NOE )=14.428     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1601.374        E(kin)=802.106       temperature=1000.342   |
 | Etotal =799.268    grad(E)=64.637     E(BOND)=266.792    E(ANGL)=357.278    |
 | E(IMPR)=99.161     E(VDW )=19.474     E(CDIH)=38.747     E(NOE )=17.816     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1600.614        E(kin)=814.286       temperature=1015.533   |
 | Etotal =786.328    grad(E)=66.895     E(BOND)=264.867    E(ANGL)=359.579    |
 | E(IMPR)=74.681     E(VDW )=20.781     E(CDIH)=51.700     E(NOE )=14.720     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1605.650        E(kin)=769.336       temperature=959.474    |
 | Etotal =836.314    grad(E)=62.356     E(BOND)=246.230    E(ANGL)=382.958    |
 | E(IMPR)=129.587    E(VDW )=21.558     E(CDIH)=40.475     E(NOE )=15.506     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1590.864        E(kin)=747.208       temperature=931.876    |
 | Etotal =843.656    grad(E)=67.366     E(BOND)=293.338    E(ANGL)=374.182    |
 | E(IMPR)=91.766     E(VDW )=22.584     E(CDIH)=34.970     E(NOE )=26.816     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1629.456        E(kin)=811.799       temperature=1012.431   |
 | Etotal =817.657    grad(E)=65.435     E(BOND)=280.767    E(ANGL)=376.701    |
 | E(IMPR)=63.185     E(VDW )=22.351     E(CDIH)=42.213     E(NOE )=32.439     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1632.637        E(kin)=828.467       temperature=1033.219   |
 | Etotal =804.169    grad(E)=62.245     E(BOND)=243.727    E(ANGL)=356.843    |
 | E(IMPR)=100.884    E(VDW )=22.641     E(CDIH)=60.268     E(NOE )=19.806     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1615.968        E(kin)=824.669       temperature=1028.481   |
 | Etotal =791.299    grad(E)=63.512     E(BOND)=259.554    E(ANGL)=355.943    |
 | E(IMPR)=86.554     E(VDW )=20.670     E(CDIH)=47.072     E(NOE )=21.507     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1594.332        E(kin)=793.194       temperature=989.228    |
 | Etotal =801.137    grad(E)=63.992     E(BOND)=268.673    E(ANGL)=382.411    |
 | E(IMPR)=72.661     E(VDW )=21.785     E(CDIH)=43.598     E(NOE )=12.008     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1631.358        E(kin)=739.618       temperature=922.410    |
 | Etotal =891.740    grad(E)=68.681     E(BOND)=280.703    E(ANGL)=413.586    |
 | E(IMPR)=103.506    E(VDW )=22.554     E(CDIH)=47.411     E(NOE )=23.980     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1660.485        E(kin)=835.835       temperature=1042.408   |
 | Etotal =824.649    grad(E)=62.472     E(BOND)=230.087    E(ANGL)=373.536    |
 | E(IMPR)=118.006    E(VDW )=24.380     E(CDIH)=52.139     E(NOE )=26.502     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1647.008        E(kin)=825.223       temperature=1029.172   |
 | Etotal =821.785    grad(E)=66.146     E(BOND)=261.074    E(ANGL)=379.355    |
 | E(IMPR)=85.874     E(VDW )=25.952     E(CDIH)=47.905     E(NOE )=21.624     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1608.881        E(kin)=878.902       temperature=1096.118   |
 | Etotal =729.979    grad(E)=58.286     E(BOND)=214.137    E(ANGL)=359.043    |
 | E(IMPR)=60.143     E(VDW )=23.876     E(CDIH)=50.061     E(NOE )=22.720     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1597.167        E(kin)=792.741       temperature=988.663    |
 | Etotal =804.426    grad(E)=66.326     E(BOND)=263.893    E(ANGL)=381.644    |
 | E(IMPR)=71.480     E(VDW )=24.141     E(CDIH)=42.589     E(NOE )=20.680     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1635.024        E(kin)=843.576       temperature=1052.062   |
 | Etotal =791.447    grad(E)=63.232     E(BOND)=247.333    E(ANGL)=397.410    |
 | E(IMPR)=67.439     E(VDW )=20.373     E(CDIH)=36.134     E(NOE )=22.757     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1613.617        E(kin)=741.892       temperature=925.246    |
 | Etotal =871.725    grad(E)=69.439     E(BOND)=271.138    E(ANGL)=415.285    |
 | E(IMPR)=96.032     E(VDW )=19.128     E(CDIH)=44.305     E(NOE )=25.838     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1612.086        E(kin)=807.388       temperature=1006.930   |
 | Etotal =804.698    grad(E)=66.283     E(BOND)=289.892    E(ANGL)=356.788    |
 | E(IMPR)=83.474     E(VDW )=18.846     E(CDIH)=34.842     E(NOE )=20.856     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1593.897        E(kin)=713.382       temperature=889.690    |
 | Etotal =880.515    grad(E)=70.840     E(BOND)=308.495    E(ANGL)=407.760    |
 | E(IMPR)=93.432     E(VDW )=19.294     E(CDIH)=31.095     E(NOE )=20.439     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1604.682        E(kin)=750.829       temperature=936.393    |
 | Etotal =853.853    grad(E)=67.552     E(BOND)=323.231    E(ANGL)=346.871    |
 | E(IMPR)=108.457    E(VDW )=18.397     E(CDIH)=37.078     E(NOE )=19.818     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1633.251        E(kin)=839.789       temperature=1047.339   |
 | Etotal =793.462    grad(E)=62.908     E(BOND)=268.595    E(ANGL)=350.417    |
 | E(IMPR)=84.558     E(VDW )=20.730     E(CDIH)=41.079     E(NOE )=28.082     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1619.205        E(kin)=798.118       temperature=995.369    |
 | Etotal =821.087    grad(E)=65.958     E(BOND)=287.188    E(ANGL)=364.688    |
 | E(IMPR)=81.351     E(VDW )=23.910     E(CDIH)=46.582     E(NOE )=17.369     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1631.815        E(kin)=781.289       temperature=974.380    |
 | Etotal =850.526    grad(E)=67.226     E(BOND)=294.079    E(ANGL)=381.529    |
 | E(IMPR)=101.578    E(VDW )=23.115     E(CDIH)=36.070     E(NOE )=14.156     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1612.296        E(kin)=806.074       temperature=1005.292   |
 | Etotal =806.221    grad(E)=65.201     E(BOND)=267.546    E(ANGL)=388.222    |
 | E(IMPR)=63.662     E(VDW )=23.313     E(CDIH)=36.691     E(NOE )=26.787     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1626.700        E(kin)=811.789       temperature=1012.418   |
 | Etotal =814.911    grad(E)=66.266     E(BOND)=269.984    E(ANGL)=389.115    |
 | E(IMPR)=76.590     E(VDW )=24.584     E(CDIH)=37.518     E(NOE )=17.120     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1640.056        E(kin)=840.040       temperature=1047.652   |
 | Etotal =800.016    grad(E)=67.761     E(BOND)=267.790    E(ANGL)=398.125    |
 | E(IMPR)=64.352     E(VDW )=25.823     E(CDIH)=36.310     E(NOE )=7.616      |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1650.894        E(kin)=826.681       temperature=1030.991   |
 | Etotal =824.213    grad(E)=64.467     E(BOND)=238.866    E(ANGL)=410.246    |
 | E(IMPR)=86.342     E(VDW )=23.526     E(CDIH)=37.177     E(NOE )=28.056     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1640.966        E(kin)=825.156       temperature=1029.090   |
 | Etotal =815.810    grad(E)=68.805     E(BOND)=289.663    E(ANGL)=370.670    |
 | E(IMPR)=57.695     E(VDW )=24.455     E(CDIH)=45.432     E(NOE )=27.896     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1624.201        E(kin)=812.076       temperature=1012.776   |
 | Etotal =812.126    grad(E)=65.210     E(BOND)=267.019    E(ANGL)=375.929    |
 | E(IMPR)=84.032     E(VDW )=26.965     E(CDIH)=35.634     E(NOE )=22.547     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1635.951        E(kin)=818.912       temperature=1021.302   |
 | Etotal =817.039    grad(E)=68.077     E(BOND)=272.057    E(ANGL)=388.807    |
 | E(IMPR)=72.535     E(VDW )=27.042     E(CDIH)=34.569     E(NOE )=22.029     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1609.541        E(kin)=798.301       temperature=995.597    |
 | Etotal =811.241    grad(E)=67.207     E(BOND)=277.725    E(ANGL)=397.871    |
 | E(IMPR)=65.276     E(VDW )=25.550     E(CDIH)=27.093     E(NOE )=17.727     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1615.243        E(kin)=830.581       temperature=1035.855   |
 | Etotal =784.662    grad(E)=64.076     E(BOND)=279.582    E(ANGL)=365.362    |
 | E(IMPR)=72.949     E(VDW )=23.866     E(CDIH)=24.956     E(NOE )=17.947     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1613.967        E(kin)=801.771       temperature=999.925    |
 | Etotal =812.196    grad(E)=68.864     E(BOND)=290.686    E(ANGL)=376.604    |
 | E(IMPR)=74.029     E(VDW )=22.411     E(CDIH)=24.631     E(NOE )=23.834     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1601.596        E(kin)=825.896       temperature=1030.012   |
 | Etotal =775.700    grad(E)=65.882     E(BOND)=283.351    E(ANGL)=364.828    |
 | E(IMPR)=62.895     E(VDW )=21.680     E(CDIH)=29.779     E(NOE )=13.167     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1621.824        E(kin)=818.147       temperature=1020.347   |
 | Etotal =803.677    grad(E)=67.747     E(BOND)=258.881    E(ANGL)=403.733    |
 | E(IMPR)=57.642     E(VDW )=22.525     E(CDIH)=44.039     E(NOE )=16.857     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1608.749        E(kin)=795.210       temperature=991.742    |
 | Etotal =813.539    grad(E)=66.428     E(BOND)=268.743    E(ANGL)=390.665    |
 | E(IMPR)=72.199     E(VDW )=23.123     E(CDIH)=42.094     E(NOE )=16.715     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1601.811        E(kin)=804.017       temperature=1002.725   |
 | Etotal =797.794    grad(E)=67.723     E(BOND)=301.558    E(ANGL)=352.241    |
 | E(IMPR)=63.467     E(VDW )=21.668     E(CDIH)=37.858     E(NOE )=21.002     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1618.736        E(kin)=743.278       temperature=926.975    |
 | Etotal =875.458    grad(E)=71.867     E(BOND)=302.517    E(ANGL)=430.198    |
 | E(IMPR)=66.740     E(VDW )=21.415     E(CDIH)=37.322     E(NOE )=17.266     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1624.058        E(kin)=795.042       temperature=991.533    |
 | Etotal =829.015    grad(E)=67.718     E(BOND)=286.348    E(ANGL)=393.248    |
 | E(IMPR)=66.342     E(VDW )=19.177     E(CDIH)=41.067     E(NOE )=22.833     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1636.990        E(kin)=814.713       temperature=1016.065   |
 | Etotal =822.277    grad(E)=65.243     E(BOND)=264.737    E(ANGL)=382.358    |
 | E(IMPR)=80.008     E(VDW )=18.712     E(CDIH)=50.445     E(NOE )=26.016     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1614.985        E(kin)=841.605       temperature=1049.603   |
 | Etotal =773.380    grad(E)=65.032     E(BOND)=257.353    E(ANGL)=377.391    |
 | E(IMPR)=63.389     E(VDW )=19.735     E(CDIH)=47.974     E(NOE )=7.539      |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1633.710        E(kin)=841.863       temperature=1049.925   |
 | Etotal =791.847    grad(E)=64.348     E(BOND)=271.069    E(ANGL)=365.259    |
 | E(IMPR)=80.693     E(VDW )=19.099     E(CDIH)=40.077     E(NOE )=15.650     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1611.307        E(kin)=808.736       temperature=1008.611   |
 | Etotal =802.571    grad(E)=66.620     E(BOND)=279.453    E(ANGL)=375.047    |
 | E(IMPR)=77.676     E(VDW )=17.538     E(CDIH)=35.073     E(NOE )=17.783     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1632.637        E(kin)=809.063       temperature=1009.019   |
 | Etotal =823.573    grad(E)=67.794     E(BOND)=298.016    E(ANGL)=372.692    |
 | E(IMPR)=81.712     E(VDW )=17.023     E(CDIH)=28.365     E(NOE )=25.765     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1641.433        E(kin)=764.323       temperature=953.222    |
 | Etotal =877.109    grad(E)=69.231     E(BOND)=286.430    E(ANGL)=435.369    |
 | E(IMPR)=90.872     E(VDW )=16.044     E(CDIH)=30.159     E(NOE )=18.234     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1619.345        E(kin)=822.329       temperature=1025.563   |
 | Etotal =797.016    grad(E)=67.149     E(BOND)=257.695    E(ANGL)=394.672    |
 | E(IMPR)=74.097     E(VDW )=16.566     E(CDIH)=36.701     E(NOE )=17.284     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1605.612        E(kin)=758.719       temperature=946.233    |
 | Etotal =846.893    grad(E)=67.777     E(BOND)=291.921    E(ANGL)=389.526    |
 | E(IMPR)=84.094     E(VDW )=16.255     E(CDIH)=44.913     E(NOE )=20.184     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1655.463        E(kin)=807.394       temperature=1006.937   |
 | Etotal =848.069    grad(E)=65.908     E(BOND)=274.870    E(ANGL)=397.615    |
 | E(IMPR)=84.355     E(VDW )=16.311     E(CDIH)=52.558     E(NOE )=22.360     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1679.006        E(kin)=801.141       temperature=999.139    |
 | Etotal =877.864    grad(E)=69.714     E(BOND)=267.480    E(ANGL)=442.577    |
 | E(IMPR)=77.473     E(VDW )=15.927     E(CDIH)=51.443     E(NOE )=22.965     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1664.306        E(kin)=826.156       temperature=1030.336   |
 | Etotal =838.151    grad(E)=67.530     E(BOND)=265.311    E(ANGL)=401.954    |
 | E(IMPR)=76.082     E(VDW )=14.162     E(CDIH)=49.237     E(NOE )=31.405     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1678.620        E(kin)=785.002       temperature=979.011    |
 | Etotal =893.618    grad(E)=71.092     E(BOND)=301.231    E(ANGL)=428.876    |
 | E(IMPR)=99.564     E(VDW )=14.315     E(CDIH)=37.078     E(NOE )=12.554     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1685.654        E(kin)=807.559       temperature=1007.143   |
 | Etotal =878.095    grad(E)=70.346     E(BOND)=310.128    E(ANGL)=395.111    |
 | E(IMPR)=87.716     E(VDW )=14.188     E(CDIH)=58.602     E(NOE )=12.349     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1680.024        E(kin)=782.774       temperature=976.232    |
 | Etotal =897.250    grad(E)=71.832     E(BOND)=320.980    E(ANGL)=411.582    |
 | E(IMPR)=70.584     E(VDW )=14.799     E(CDIH)=60.614     E(NOE )=18.692     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1651.011        E(kin)=832.068       temperature=1037.709   |
 | Etotal =818.943    grad(E)=70.634     E(BOND)=309.442    E(ANGL)=361.631    |
 | E(IMPR)=57.534     E(VDW )=15.738     E(CDIH)=55.829     E(NOE )=18.769     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1657.440        E(kin)=800.525       temperature=998.370    |
 | Etotal =856.915    grad(E)=72.401     E(BOND)=305.231    E(ANGL)=385.875    |
 | E(IMPR)=80.660     E(VDW )=15.992     E(CDIH)=52.136     E(NOE )=17.020     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1659.926        E(kin)=770.872       temperature=961.389    |
 | Etotal =889.054    grad(E)=70.984     E(BOND)=317.300    E(ANGL)=397.626    |
 | E(IMPR)=90.732     E(VDW )=15.234     E(CDIH)=48.994     E(NOE )=19.169     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1651.430        E(kin)=852.136       temperature=1062.737   |
 | Etotal =799.294    grad(E)=64.874     E(BOND)=285.733    E(ANGL)=362.934    |
 | E(IMPR)=75.417     E(VDW )=15.550     E(CDIH)=47.969     E(NOE )=11.691     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1619.345        E(kin)=775.559       temperature=967.234    |
 | Etotal =843.786    grad(E)=69.069     E(BOND)=293.777    E(ANGL)=396.401    |
 | E(IMPR)=78.509     E(VDW )=17.952     E(CDIH)=41.711     E(NOE )=15.435     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1621.581        E(kin)=777.199       temperature=969.279    |
 | Etotal =844.383    grad(E)=69.020     E(BOND)=267.273    E(ANGL)=401.973    |
 | E(IMPR)=83.874     E(VDW )=20.624     E(CDIH)=51.199     E(NOE )=19.441     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1649.081        E(kin)=827.908       temperature=1032.521   |
 | Etotal =821.173    grad(E)=67.979     E(BOND)=268.472    E(ANGL)=392.040    |
 | E(IMPR)=62.866     E(VDW )=22.473     E(CDIH)=42.308     E(NOE )=33.015     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1625.387        E(kin)=792.167       temperature=987.947    |
 | Etotal =833.221    grad(E)=67.458     E(BOND)=261.376    E(ANGL)=410.572    |
 | E(IMPR)=82.022     E(VDW )=23.357     E(CDIH)=39.903     E(NOE )=15.991     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1634.355        E(kin)=792.863       temperature=988.815    |
 | Etotal =841.492    grad(E)=68.545     E(BOND)=287.433    E(ANGL)=394.576    |
 | E(IMPR)=83.344     E(VDW )=23.766     E(CDIH)=37.353     E(NOE )=15.019     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1618.587        E(kin)=801.205       temperature=999.218    |
 | Etotal =817.383    grad(E)=64.509     E(BOND)=215.213    E(ANGL)=426.315    |
 | E(IMPR)=97.645     E(VDW )=23.466     E(CDIH)=45.108     E(NOE )=9.636      |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1636.796        E(kin)=798.267       temperature=995.555    |
 | Etotal =838.528    grad(E)=68.416     E(BOND)=307.916    E(ANGL)=347.649    |
 | E(IMPR)=95.408     E(VDW )=26.549     E(CDIH)=43.692     E(NOE )=17.313     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1627.327        E(kin)=762.135       temperature=950.493    |
 | Etotal =865.192    grad(E)=69.158     E(BOND)=305.001    E(ANGL)=389.878    |
 | E(IMPR)=80.357     E(VDW )=28.260     E(CDIH)=54.191     E(NOE )=7.506      |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1655.792        E(kin)=849.666       temperature=1059.657   |
 | Etotal =806.126    grad(E)=64.279     E(BOND)=259.376    E(ANGL)=352.335    |
 | E(IMPR)=119.774    E(VDW )=28.407     E(CDIH)=33.473     E(NOE )=12.761     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1618.315        E(kin)=802.640       temperature=1001.008   |
 | Etotal =815.675    grad(E)=65.907     E(BOND)=304.731    E(ANGL)=354.049    |
 | E(IMPR)=74.743     E(VDW )=28.196     E(CDIH)=34.149     E(NOE )=19.808     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1646.300        E(kin)=787.291       temperature=981.866    |
 | Etotal =859.008    grad(E)=67.246     E(BOND)=260.672    E(ANGL)=424.760    |
 | E(IMPR)=104.543    E(VDW )=27.449     E(CDIH)=25.613     E(NOE )=15.971     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1630.326        E(kin)=823.197       temperature=1026.646   |
 | Etotal =807.129    grad(E)=67.472     E(BOND)=285.223    E(ANGL)=352.767    |
 | E(IMPR)=97.589     E(VDW )=27.894     E(CDIH)=27.683     E(NOE )=15.973     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1646.188        E(kin)=802.471       temperature=1000.798   |
 | Etotal =843.717    grad(E)=68.981     E(BOND)=281.312    E(ANGL)=388.342    |
 | E(IMPR)=104.802    E(VDW )=27.965     E(CDIH)=28.581     E(NOE )=12.716     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1640.043        E(kin)=822.279       temperature=1025.502   |
 | Etotal =817.764    grad(E)=68.482     E(BOND)=287.138    E(ANGL)=358.463    |
 | E(IMPR)=89.183     E(VDW )=27.542     E(CDIH)=27.211     E(NOE )=28.227     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1633.601        E(kin)=754.142       temperature=940.524    |
 | Etotal =879.459    grad(E)=68.306     E(BOND)=306.428    E(ANGL)=411.980    |
 | E(IMPR)=91.420     E(VDW )=25.018     E(CDIH)=27.927     E(NOE )=16.687     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1615.384        E(kin)=852.222       temperature=1062.845   |
 | Etotal =763.162    grad(E)=63.327     E(BOND)=252.727    E(ANGL)=359.405    |
 | E(IMPR)=79.316     E(VDW )=23.747     E(CDIH)=27.904     E(NOE )=20.063     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1625.960        E(kin)=821.753       temperature=1024.845   |
 | Etotal =804.207    grad(E)=67.033     E(BOND)=262.233    E(ANGL)=375.071    |
 | E(IMPR)=84.209     E(VDW )=20.002     E(CDIH)=39.851     E(NOE )=22.842     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1632.547        E(kin)=807.653       temperature=1007.260   |
 | Etotal =824.894    grad(E)=64.933     E(BOND)=273.641    E(ANGL)=384.084    |
 | E(IMPR)=93.982     E(VDW )=17.720     E(CDIH)=46.497     E(NOE )=8.970      |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1642.341        E(kin)=784.088       temperature=977.871    |
 | Etotal =858.254    grad(E)=65.898     E(BOND)=257.535    E(ANGL)=420.350    |
 | E(IMPR)=111.680    E(VDW )=17.183     E(CDIH)=39.487     E(NOE )=12.019     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1631.307        E(kin)=773.376       temperature=964.512    |
 | Etotal =857.931    grad(E)=66.343     E(BOND)=268.424    E(ANGL)=413.058    |
 | E(IMPR)=101.059    E(VDW )=15.778     E(CDIH)=36.578     E(NOE )=23.034     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1622.672        E(kin)=794.199       temperature=990.482    |
 | Etotal =828.472    grad(E)=64.333     E(BOND)=254.827    E(ANGL)=422.238    |
 | E(IMPR)=89.900     E(VDW )=14.990     E(CDIH)=32.531     E(NOE )=13.985     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1625.643        E(kin)=799.910       temperature=997.604    |
 | Etotal =825.733    grad(E)=67.588     E(BOND)=251.720    E(ANGL)=419.403    |
 | E(IMPR)=95.847     E(VDW )=16.607     E(CDIH)=31.051     E(NOE )=11.105     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1658.422        E(kin)=780.357       temperature=973.218    |
 | Etotal =878.066    grad(E)=67.874     E(BOND)=317.090    E(ANGL)=384.785    |
 | E(IMPR)=98.118     E(VDW )=16.986     E(CDIH)=39.721     E(NOE )=21.365     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1631.327        E(kin)=834.494       temperature=1040.735   |
 | Etotal =796.833    grad(E)=65.420     E(BOND)=256.424    E(ANGL)=395.161    |
 | E(IMPR)=79.892     E(VDW )=15.813     E(CDIH)=33.122     E(NOE )=16.421     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1598.397        E(kin)=789.601       temperature=984.747    |
 | Etotal =808.796    grad(E)=66.235     E(BOND)=302.617    E(ANGL)=358.402    |
 | E(IMPR)=80.795     E(VDW )=15.012     E(CDIH)=31.306     E(NOE )=20.664     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1610.465        E(kin)=815.268       temperature=1016.757   |
 | Etotal =795.197    grad(E)=64.641     E(BOND)=246.694    E(ANGL)=390.774    |
 | E(IMPR)=92.127     E(VDW )=14.909     E(CDIH)=29.859     E(NOE )=20.834     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1612.393        E(kin)=789.179       temperature=984.220    |
 | Etotal =823.215    grad(E)=66.595     E(BOND)=279.045    E(ANGL)=405.220    |
 | E(IMPR)=79.222     E(VDW )=15.637     E(CDIH)=28.784     E(NOE )=15.307     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1586.567        E(kin)=860.552       temperature=1073.233   |
 | Etotal =726.015    grad(E)=61.449     E(BOND)=232.753    E(ANGL)=365.604    |
 | E(IMPR)=65.549     E(VDW )=16.615     E(CDIH)=30.399     E(NOE )=15.095     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1591.517        E(kin)=789.556       temperature=984.691    |
 | Etotal =801.960    grad(E)=66.320     E(BOND)=269.237    E(ANGL)=376.867    |
 | E(IMPR)=90.916     E(VDW )=19.748     E(CDIH)=30.436     E(NOE )=14.756     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1611.346        E(kin)=745.148       temperature=929.307    |
 | Etotal =866.199    grad(E)=66.021     E(BOND)=324.905    E(ANGL)=389.214    |
 | E(IMPR)=78.661     E(VDW )=20.939     E(CDIH)=38.957     E(NOE )=13.523     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1604.282        E(kin)=798.477       temperature=995.816    |
 | Etotal =805.805    grad(E)=68.482     E(BOND)=301.825    E(ANGL)=372.462    |
 | E(IMPR)=70.108     E(VDW )=22.262     E(CDIH)=26.823     E(NOE )=12.325     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1614.205        E(kin)=758.434       temperature=945.877    |
 | Etotal =855.771    grad(E)=68.032     E(BOND)=316.650    E(ANGL)=395.909    |
 | E(IMPR)=76.351     E(VDW )=23.163     E(CDIH)=27.490     E(NOE )=16.208     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1608.976        E(kin)=814.118       temperature=1015.323   |
 | Etotal =794.858    grad(E)=63.624     E(BOND)=267.541    E(ANGL)=375.685    |
 | E(IMPR)=81.591     E(VDW )=22.677     E(CDIH)=28.762     E(NOE )=18.601     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1608.570        E(kin)=818.426       temperature=1020.695   |
 | Etotal =790.145    grad(E)=63.543     E(BOND)=278.691    E(ANGL)=375.085    |
 | E(IMPR)=63.548     E(VDW )=25.368     E(CDIH)=31.796     E(NOE )=15.657     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1655.676        E(kin)=759.509       temperature=947.218    |
 | Etotal =896.167    grad(E)=70.739     E(BOND)=299.350    E(ANGL)=427.702    |
 | E(IMPR)=85.419     E(VDW )=24.788     E(CDIH)=41.852     E(NOE )=17.056     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1640.073        E(kin)=798.296       temperature=995.591    |
 | Etotal =841.777    grad(E)=67.704     E(BOND)=287.107    E(ANGL)=389.031    |
 | E(IMPR)=84.405     E(VDW )=22.972     E(CDIH)=41.697     E(NOE )=16.564     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1624.742        E(kin)=816.162       temperature=1017.872   |
 | Etotal =808.580    grad(E)=64.230     E(BOND)=280.227    E(ANGL)=365.028    |
 | E(IMPR)=86.612     E(VDW )=24.741     E(CDIH)=36.883     E(NOE )=15.089     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1639.794        E(kin)=840.840       temperature=1048.650   |
 | Etotal =798.954    grad(E)=64.787     E(BOND)=270.429    E(ANGL)=341.693    |
 | E(IMPR)=100.399    E(VDW )=27.081     E(CDIH)=35.329     E(NOE )=24.024     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1623.035        E(kin)=783.384       temperature=976.993    |
 | Etotal =839.651    grad(E)=65.800     E(BOND)=269.696    E(ANGL)=403.240    |
 | E(IMPR)=90.865     E(VDW )=25.229     E(CDIH)=37.108     E(NOE )=13.513     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1612.409        E(kin)=847.253       temperature=1056.647   |
 | Etotal =765.156    grad(E)=63.645     E(BOND)=264.031    E(ANGL)=357.362    |
 | E(IMPR)=70.198     E(VDW )=25.172     E(CDIH)=32.690     E(NOE )=15.702     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1629.900        E(kin)=844.913       temperature=1053.728   |
 | Etotal =784.987    grad(E)=66.252     E(BOND)=263.255    E(ANGL)=388.220    |
 | E(IMPR)=72.215     E(VDW )=24.018     E(CDIH)=25.311     E(NOE )=11.969     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1609.872        E(kin)=789.950       temperature=985.182    |
 | Etotal =819.922    grad(E)=67.153     E(BOND)=257.226    E(ANGL)=407.103    |
 | E(IMPR)=69.441     E(VDW )=22.496     E(CDIH)=37.426     E(NOE )=26.230     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1659.905        E(kin)=831.194       temperature=1036.619   |
 | Etotal =828.711    grad(E)=64.736     E(BOND)=267.762    E(ANGL)=411.822    |
 | E(IMPR)=68.314     E(VDW )=24.031     E(CDIH)=37.429     E(NOE )=19.353     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1627.373        E(kin)=817.974       temperature=1020.132   |
 | Etotal =809.399    grad(E)=66.435     E(BOND)=282.875    E(ANGL)=384.041    |
 | E(IMPR)=78.443     E(VDW )=25.305     E(CDIH)=28.353     E(NOE )=10.382     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1629.926        E(kin)=809.721       temperature=1009.840   |
 | Etotal =820.205    grad(E)=63.843     E(BOND)=283.289    E(ANGL)=372.082    |
 | E(IMPR)=84.156     E(VDW )=24.469     E(CDIH)=31.757     E(NOE )=24.451     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3037.142        E(kin)=788.355       temperature=983.193    |
 | Etotal =2248.787   grad(E)=153.030    E(BOND)=253.590    E(ANGL)=1008.876   |
 | E(IMPR)=909.839    E(VDW )=22.734     E(CDIH)=31.877     E(NOE )=21.872     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1839.187        E(kin)=883.039       temperature=1101.278   |
 | Etotal =956.148    grad(E)=100.000    E(BOND)=336.921    E(ANGL)=392.519    |
 | E(IMPR)=150.445    E(VDW )=22.002     E(CDIH)=36.562     E(NOE )=17.699     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1758.612        E(kin)=856.552       temperature=1068.244   |
 | Etotal =902.060    grad(E)=97.859     E(BOND)=289.165    E(ANGL)=402.787    |
 | E(IMPR)=133.501    E(VDW )=19.434     E(CDIH)=38.561     E(NOE )=18.613     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1730.171        E(kin)=798.735       temperature=996.138    |
 | Etotal =931.436    grad(E)=97.065     E(BOND)=320.164    E(ANGL)=377.316    |
 | E(IMPR)=162.973    E(VDW )=19.198     E(CDIH)=38.477     E(NOE )=13.309     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1744.328        E(kin)=852.402       temperature=1063.068   |
 | Etotal =891.926    grad(E)=98.394     E(BOND)=225.151    E(ANGL)=433.386    |
 | E(IMPR)=153.437    E(VDW )=18.426     E(CDIH)=31.727     E(NOE )=29.799     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1726.511        E(kin)=807.010       temperature=1006.458   |
 | Etotal =919.501    grad(E)=97.222     E(BOND)=295.300    E(ANGL)=415.507    |
 | E(IMPR)=138.762    E(VDW )=18.330     E(CDIH)=25.697     E(NOE )=25.904     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1701.571        E(kin)=835.927       temperature=1042.522   |
 | Etotal =865.644    grad(E)=90.529     E(BOND)=346.184    E(ANGL)=364.212    |
 | E(IMPR)=98.591     E(VDW )=16.953     E(CDIH)=29.049     E(NOE )=10.654     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1731.552        E(kin)=820.624       temperature=1023.436   |
 | Etotal =910.928    grad(E)=97.939     E(BOND)=286.892    E(ANGL)=428.315    |
 | E(IMPR)=133.403    E(VDW )=16.464     E(CDIH)=31.974     E(NOE )=13.879     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1732.658        E(kin)=798.130       temperature=995.384    |
 | Etotal =934.528    grad(E)=98.706     E(BOND)=301.863    E(ANGL)=438.600    |
 | E(IMPR)=129.482    E(VDW )=16.457     E(CDIH)=39.613     E(NOE )=8.514      |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1703.571        E(kin)=788.146       temperature=982.932    |
 | Etotal =915.426    grad(E)=95.769     E(BOND)=337.929    E(ANGL)=405.331    |
 | E(IMPR)=116.968    E(VDW )=15.852     E(CDIH)=27.843     E(NOE )=11.504     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1715.537        E(kin)=788.190       temperature=982.987    |
 | Etotal =927.347    grad(E)=100.225    E(BOND)=282.747    E(ANGL)=460.870    |
 | E(IMPR)=121.689    E(VDW )=16.818     E(CDIH)=28.790     E(NOE )=16.434     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1713.865        E(kin)=849.985       temperature=1060.055   |
 | Etotal =863.880    grad(E)=92.133     E(BOND)=267.419    E(ANGL)=432.032    |
 | E(IMPR)=97.640     E(VDW )=15.388     E(CDIH)=26.463     E(NOE )=24.938     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1726.218        E(kin)=802.520       temperature=1000.859   |
 | Etotal =923.698    grad(E)=95.390     E(BOND)=311.864    E(ANGL)=431.428    |
 | E(IMPR)=117.547    E(VDW )=16.707     E(CDIH)=29.863     E(NOE )=16.289     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1732.614        E(kin)=809.643       temperature=1009.742   |
 | Etotal =922.971    grad(E)=95.551     E(BOND)=304.169    E(ANGL)=443.214    |
 | E(IMPR)=114.738    E(VDW )=16.624     E(CDIH)=34.391     E(NOE )=9.836      |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1731.002        E(kin)=796.553       temperature=993.417    |
 | Etotal =934.450    grad(E)=98.959     E(BOND)=279.828    E(ANGL)=439.242    |
 | E(IMPR)=149.451    E(VDW )=16.093     E(CDIH)=27.740     E(NOE )=22.096     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1718.658        E(kin)=795.650       temperature=992.291    |
 | Etotal =923.007    grad(E)=95.343     E(BOND)=308.605    E(ANGL)=433.009    |
 | E(IMPR)=111.691    E(VDW )=15.238     E(CDIH)=31.422     E(NOE )=23.042     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1727.009        E(kin)=811.375       temperature=1011.903   |
 | Etotal =915.633    grad(E)=98.498     E(BOND)=290.811    E(ANGL)=438.453    |
 | E(IMPR)=123.834    E(VDW )=15.648     E(CDIH)=28.129     E(NOE )=18.757     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1697.741        E(kin)=809.796       temperature=1009.933   |
 | Etotal =887.945    grad(E)=94.068     E(BOND)=334.613    E(ANGL)=385.655    |
 | E(IMPR)=104.825    E(VDW )=14.403     E(CDIH)=29.635     E(NOE )=18.814     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1700.151        E(kin)=782.599       temperature=976.014    |
 | Etotal =917.552    grad(E)=96.462     E(BOND)=334.088    E(ANGL)=415.906    |
 | E(IMPR)=103.596    E(VDW )=15.381     E(CDIH)=30.427     E(NOE )=18.154     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1691.561        E(kin)=811.852       temperature=1012.497   |
 | Etotal =879.710    grad(E)=93.584     E(BOND)=321.488    E(ANGL)=388.928    |
 | E(IMPR)=113.011    E(VDW )=15.703     E(CDIH)=23.441     E(NOE )=17.139     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1706.150        E(kin)=771.966       temperature=962.754    |
 | Etotal =934.183    grad(E)=96.190     E(BOND)=285.755    E(ANGL)=471.770    |
 | E(IMPR)=104.218    E(VDW )=17.049     E(CDIH)=29.936     E(NOE )=25.456     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1706.207        E(kin)=837.681       temperature=1044.709   |
 | Etotal =868.526    grad(E)=96.011     E(BOND)=288.894    E(ANGL)=388.598    |
 | E(IMPR)=129.678    E(VDW )=16.426     E(CDIH)=21.205     E(NOE )=23.724     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1710.021        E(kin)=843.905       temperature=1052.471   |
 | Etotal =866.116    grad(E)=96.417     E(BOND)=272.346    E(ANGL)=403.765    |
 | E(IMPR)=128.056    E(VDW )=15.698     E(CDIH)=29.869     E(NOE )=16.382     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1710.242        E(kin)=766.018       temperature=955.335    |
 | Etotal =944.225    grad(E)=98.522     E(BOND)=293.243    E(ANGL)=425.218    |
 | E(IMPR)=164.691    E(VDW )=15.140     E(CDIH)=31.333     E(NOE )=14.598     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1719.236        E(kin)=808.980       temperature=1008.915   |
 | Etotal =910.256    grad(E)=94.564     E(BOND)=316.810    E(ANGL)=412.370    |
 | E(IMPR)=111.575    E(VDW )=14.032     E(CDIH)=37.926     E(NOE )=17.543     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1708.564        E(kin)=832.821       temperature=1038.649   |
 | Etotal =875.743    grad(E)=92.192     E(BOND)=270.396    E(ANGL)=434.473    |
 | E(IMPR)=110.857    E(VDW )=13.598     E(CDIH)=34.616     E(NOE )=11.804     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1712.498        E(kin)=833.836       temperature=1039.914   |
 | Etotal =878.663    grad(E)=93.322     E(BOND)=270.318    E(ANGL)=450.785    |
 | E(IMPR)=96.643     E(VDW )=12.819     E(CDIH)=30.321     E(NOE )=17.776     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1701.573        E(kin)=761.247       temperature=949.385    |
 | Etotal =940.326    grad(E)=99.895     E(BOND)=314.459    E(ANGL)=443.178    |
 | E(IMPR)=124.852    E(VDW )=13.093     E(CDIH)=28.161     E(NOE )=16.582     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1719.386        E(kin)=797.466       temperature=994.556    |
 | Etotal =921.920    grad(E)=99.557     E(BOND)=293.016    E(ANGL)=432.576    |
 | E(IMPR)=145.074    E(VDW )=13.919     E(CDIH)=27.018     E(NOE )=10.316     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1712.187        E(kin)=796.179       temperature=992.950    |
 | Etotal =916.008    grad(E)=96.892     E(BOND)=289.758    E(ANGL)=434.161    |
 | E(IMPR)=134.516    E(VDW )=14.045     E(CDIH)=26.294     E(NOE )=17.234     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1710.788        E(kin)=819.565       temperature=1022.116   |
 | Etotal =891.224    grad(E)=94.220     E(BOND)=298.724    E(ANGL)=407.183    |
 | E(IMPR)=112.165    E(VDW )=14.173     E(CDIH)=24.422     E(NOE )=34.557     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1713.124        E(kin)=805.571       temperature=1004.663   |
 | Etotal =907.554    grad(E)=99.868     E(BOND)=313.740    E(ANGL)=424.899    |
 | E(IMPR)=108.635    E(VDW )=14.752     E(CDIH)=24.483     E(NOE )=21.045     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1701.489        E(kin)=783.796       temperature=977.508    |
 | Etotal =917.693    grad(E)=99.141     E(BOND)=298.885    E(ANGL)=425.283    |
 | E(IMPR)=131.911    E(VDW )=14.800     E(CDIH)=23.599     E(NOE )=23.215     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1718.053        E(kin)=785.419       temperature=979.532    |
 | Etotal =932.634    grad(E)=100.078    E(BOND)=319.678    E(ANGL)=447.013    |
 | E(IMPR)=112.669    E(VDW )=14.141     E(CDIH)=30.474     E(NOE )=8.659      |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1718.605        E(kin)=764.154       temperature=953.010    |
 | Etotal =954.451    grad(E)=101.916    E(BOND)=340.126    E(ANGL)=436.418    |
 | E(IMPR)=119.846    E(VDW )=14.073     E(CDIH)=30.596     E(NOE )=13.392     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1743.253        E(kin)=788.706       temperature=983.630    |
 | Etotal =954.547    grad(E)=102.916    E(BOND)=351.800    E(ANGL)=386.385    |
 | E(IMPR)=140.032    E(VDW )=14.612     E(CDIH)=33.973     E(NOE )=27.745     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1739.146        E(kin)=795.982       temperature=992.705    |
 | Etotal =943.164    grad(E)=100.095    E(BOND)=307.424    E(ANGL)=439.693    |
 | E(IMPR)=124.971    E(VDW )=16.519     E(CDIH)=39.309     E(NOE )=15.247     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1726.701        E(kin)=842.213       temperature=1050.362   |
 | Etotal =884.488    grad(E)=97.518     E(BOND)=293.160    E(ANGL)=392.516    |
 | E(IMPR)=141.705    E(VDW )=18.153     E(CDIH)=26.560     E(NOE )=12.393     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1740.860        E(kin)=773.743       temperature=964.969    |
 | Etotal =967.117    grad(E)=105.437    E(BOND)=292.713    E(ANGL)=471.134    |
 | E(IMPR)=137.913    E(VDW )=20.411     E(CDIH)=23.997     E(NOE )=20.948     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1746.308        E(kin)=780.187       temperature=973.007    |
 | Etotal =966.120    grad(E)=103.863    E(BOND)=380.914    E(ANGL)=400.835    |
 | E(IMPR)=112.538    E(VDW )=22.766     E(CDIH)=30.428     E(NOE )=18.639     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1750.489        E(kin)=784.815       temperature=978.778    |
 | Etotal =965.674    grad(E)=105.569    E(BOND)=328.031    E(ANGL)=424.105    |
 | E(IMPR)=133.907    E(VDW )=23.484     E(CDIH)=35.295     E(NOE )=20.852     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1734.733        E(kin)=781.839       temperature=975.067    |
 | Etotal =952.894    grad(E)=102.184    E(BOND)=324.186    E(ANGL)=431.730    |
 | E(IMPR)=131.903    E(VDW )=21.330     E(CDIH)=29.091     E(NOE )=14.655     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1756.888        E(kin)=789.415       temperature=984.515    |
 | Etotal =967.472    grad(E)=107.221    E(BOND)=332.536    E(ANGL)=428.119    |
 | E(IMPR)=134.019    E(VDW )=20.375     E(CDIH)=35.255     E(NOE )=17.167     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1745.875        E(kin)=807.234       temperature=1006.738   |
 | Etotal =938.641    grad(E)=98.977     E(BOND)=340.486    E(ANGL)=390.518    |
 | E(IMPR)=127.365    E(VDW )=19.931     E(CDIH)=44.603     E(NOE )=15.739     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1721.208        E(kin)=807.313       temperature=1006.836   |
 | Etotal =913.895    grad(E)=96.665     E(BOND)=285.118    E(ANGL)=452.195    |
 | E(IMPR)=105.769    E(VDW )=19.781     E(CDIH)=31.642     E(NOE )=19.390     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1732.697        E(kin)=841.428       temperature=1049.382   |
 | Etotal =891.269    grad(E)=97.994     E(BOND)=311.189    E(ANGL)=409.396    |
 | E(IMPR)=108.624    E(VDW )=17.787     E(CDIH)=28.605     E(NOE )=15.668     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1714.225        E(kin)=802.950       temperature=1001.395   |
 | Etotal =911.276    grad(E)=97.838     E(BOND)=307.498    E(ANGL)=404.460    |
 | E(IMPR)=130.774    E(VDW )=17.393     E(CDIH)=28.309     E(NOE )=22.841     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1714.766        E(kin)=760.868       temperature=948.912    |
 | Etotal =953.898    grad(E)=100.705    E(BOND)=321.256    E(ANGL)=423.205    |
 | E(IMPR)=141.695    E(VDW )=17.356     E(CDIH)=25.139     E(NOE )=25.247     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1724.729        E(kin)=766.047       temperature=955.372    |
 | Etotal =958.682    grad(E)=100.979    E(BOND)=349.336    E(ANGL)=414.003    |
 | E(IMPR)=127.095    E(VDW )=17.536     E(CDIH)=21.851     E(NOE )=28.860     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1718.543        E(kin)=836.072       temperature=1042.703   |
 | Etotal =882.471    grad(E)=98.178     E(BOND)=306.090    E(ANGL)=396.621    |
 | E(IMPR)=114.426    E(VDW )=18.341     E(CDIH)=29.713     E(NOE )=17.280     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1734.904        E(kin)=827.452       temperature=1031.952   |
 | Etotal =907.452    grad(E)=97.423     E(BOND)=347.493    E(ANGL)=401.457    |
 | E(IMPR)=92.585     E(VDW )=18.584     E(CDIH)=33.306     E(NOE )=14.027     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1737.660        E(kin)=816.750       temperature=1018.605   |
 | Etotal =920.910    grad(E)=99.060     E(BOND)=315.020    E(ANGL)=441.121    |
 | E(IMPR)=99.036     E(VDW )=17.726     E(CDIH)=30.682     E(NOE )=17.326     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1716.569        E(kin)=800.492       temperature=998.329    |
 | Etotal =916.077    grad(E)=100.822    E(BOND)=313.668    E(ANGL)=403.032    |
 | E(IMPR)=127.473    E(VDW )=16.990     E(CDIH)=32.881     E(NOE )=22.033     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1723.451        E(kin)=757.041       temperature=944.139    |
 | Etotal =966.410    grad(E)=101.729    E(BOND)=350.874    E(ANGL)=441.146    |
 | E(IMPR)=114.648    E(VDW )=15.417     E(CDIH)=25.707     E(NOE )=18.619     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1749.526        E(kin)=794.160       temperature=990.432    |
 | Etotal =955.366    grad(E)=101.903    E(BOND)=309.468    E(ANGL)=430.280    |
 | E(IMPR)=146.508    E(VDW )=16.447     E(CDIH)=23.275     E(NOE )=29.387     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1720.403        E(kin)=802.713       temperature=1001.099   |
 | Etotal =917.690    grad(E)=94.888     E(BOND)=318.071    E(ANGL)=406.822    |
 | E(IMPR)=129.520    E(VDW )=16.608     E(CDIH)=29.544     E(NOE )=17.125     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1731.772        E(kin)=813.600       temperature=1014.677   |
 | Etotal =918.172    grad(E)=102.161    E(BOND)=298.921    E(ANGL)=445.496    |
 | E(IMPR)=108.636    E(VDW )=17.957     E(CDIH)=29.803     E(NOE )=17.359     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1729.254        E(kin)=830.990       temperature=1036.365   |
 | Etotal =898.265    grad(E)=100.045    E(BOND)=322.152    E(ANGL)=406.352    |
 | E(IMPR)=107.998    E(VDW )=18.577     E(CDIH)=29.981     E(NOE )=13.204     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1725.195        E(kin)=781.179       temperature=974.243    |
 | Etotal =944.016    grad(E)=101.390    E(BOND)=319.240    E(ANGL)=442.785    |
 | E(IMPR)=108.106    E(VDW )=19.533     E(CDIH)=33.104     E(NOE )=21.249     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1732.352        E(kin)=775.861       temperature=967.611    |
 | Etotal =956.490    grad(E)=101.023    E(BOND)=300.745    E(ANGL)=468.393    |
 | E(IMPR)=117.945    E(VDW )=20.984     E(CDIH)=25.286     E(NOE )=23.137     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1720.936        E(kin)=818.725       temperature=1021.069   |
 | Etotal =902.211    grad(E)=96.005     E(BOND)=320.857    E(ANGL)=410.426    |
 | E(IMPR)=103.622    E(VDW )=21.620     E(CDIH)=24.416     E(NOE )=21.270     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1725.306        E(kin)=839.587       temperature=1047.087   |
 | Etotal =885.719    grad(E)=96.074     E(BOND)=283.230    E(ANGL)=435.987    |
 | E(IMPR)=101.567    E(VDW )=22.069     E(CDIH)=23.184     E(NOE )=19.681     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1696.331        E(kin)=812.526       temperature=1013.338   |
 | Etotal =883.805    grad(E)=96.892     E(BOND)=254.851    E(ANGL)=425.860    |
 | E(IMPR)=139.439    E(VDW )=22.218     E(CDIH)=23.204     E(NOE )=18.233     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1740.809        E(kin)=786.396       temperature=980.749    |
 | Etotal =954.413    grad(E)=103.945    E(BOND)=299.139    E(ANGL)=464.310    |
 | E(IMPR)=110.641    E(VDW )=21.180     E(CDIH)=37.889     E(NOE )=21.254     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1730.793        E(kin)=813.309       temperature=1014.314   |
 | Etotal =917.483    grad(E)=104.472    E(BOND)=311.581    E(ANGL)=395.409    |
 | E(IMPR)=145.850    E(VDW )=21.400     E(CDIH)=32.286     E(NOE )=10.957     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1736.013        E(kin)=791.184       temperature=986.721    |
 | Etotal =944.829    grad(E)=101.202    E(BOND)=312.857    E(ANGL)=423.479    |
 | E(IMPR)=137.735    E(VDW )=20.499     E(CDIH)=31.563     E(NOE )=18.697     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1757.697        E(kin)=865.943       temperature=1079.956   |
 | Etotal =891.755    grad(E)=101.551    E(BOND)=245.492    E(ANGL)=441.805    |
 | E(IMPR)=134.203    E(VDW )=19.102     E(CDIH)=27.299     E(NOE )=23.854     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1728.646        E(kin)=820.350       temperature=1023.095   |
 | Etotal =908.296    grad(E)=101.611    E(BOND)=307.327    E(ANGL)=407.131    |
 | E(IMPR)=126.576    E(VDW )=19.558     E(CDIH)=23.896     E(NOE )=23.809     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1737.516        E(kin)=783.206       temperature=976.771    |
 | Etotal =954.310    grad(E)=101.634    E(BOND)=335.208    E(ANGL)=442.765    |
 | E(IMPR)=108.990    E(VDW )=19.660     E(CDIH)=30.418     E(NOE )=17.268     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1733.625        E(kin)=778.399       temperature=970.777    |
 | Etotal =955.226    grad(E)=101.522    E(BOND)=307.169    E(ANGL)=462.650    |
 | E(IMPR)=119.989    E(VDW )=19.091     E(CDIH)=25.901     E(NOE )=20.424     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1752.080        E(kin)=830.645       temperature=1035.934   |
 | Etotal =921.435    grad(E)=103.642    E(BOND)=300.595    E(ANGL)=406.876    |
 | E(IMPR)=146.373    E(VDW )=18.759     E(CDIH)=33.404     E(NOE )=15.428     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1746.235        E(kin)=834.647       temperature=1040.926   |
 | Etotal =911.588    grad(E)=97.929     E(BOND)=348.292    E(ANGL)=395.280    |
 | E(IMPR)=101.289    E(VDW )=19.015     E(CDIH)=29.590     E(NOE )=18.121     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1706.115        E(kin)=768.489       temperature=958.417    |
 | Etotal =937.626    grad(E)=101.635    E(BOND)=289.587    E(ANGL)=449.529    |
 | E(IMPR)=135.693    E(VDW )=16.770     E(CDIH)=26.953     E(NOE )=19.094     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1738.488        E(kin)=786.109       temperature=980.392    |
 | Etotal =952.379    grad(E)=105.518    E(BOND)=280.828    E(ANGL)=443.177    |
 | E(IMPR)=160.399    E(VDW )=17.247     E(CDIH)=33.252     E(NOE )=17.475     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1723.035        E(kin)=833.299       temperature=1039.245   |
 | Etotal =889.736    grad(E)=96.732     E(BOND)=277.446    E(ANGL)=436.563    |
 | E(IMPR)=113.999    E(VDW )=16.567     E(CDIH)=29.836     E(NOE )=15.325     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1715.674        E(kin)=765.677       temperature=954.910    |
 | Etotal =949.997    grad(E)=98.751     E(BOND)=297.990    E(ANGL)=451.357    |
 | E(IMPR)=134.803    E(VDW )=16.655     E(CDIH)=22.107     E(NOE )=27.085     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1735.139        E(kin)=810.791       temperature=1011.174   |
 | Etotal =924.348    grad(E)=97.520     E(BOND)=365.809    E(ANGL)=381.377    |
 | E(IMPR)=104.604    E(VDW )=15.566     E(CDIH)=30.567     E(NOE )=26.426     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1746.308        E(kin)=778.750       temperature=971.214    |
 | Etotal =967.558    grad(E)=100.666    E(BOND)=367.631    E(ANGL)=450.414    |
 | E(IMPR)=82.746     E(VDW )=16.286     E(CDIH)=28.777     E(NOE )=21.704     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1728.781        E(kin)=818.733       temperature=1021.078   |
 | Etotal =910.048    grad(E)=95.708     E(BOND)=324.155    E(ANGL)=405.343    |
 | E(IMPR)=121.007    E(VDW )=16.535     E(CDIH)=30.414     E(NOE )=12.594     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1737.307        E(kin)=807.985       temperature=1007.674   |
 | Etotal =929.323    grad(E)=97.866     E(BOND)=363.626    E(ANGL)=415.623    |
 | E(IMPR)=87.497     E(VDW )=15.440     E(CDIH)=37.190     E(NOE )=9.947      |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1716.453        E(kin)=796.075       temperature=992.820    |
 | Etotal =920.379    grad(E)=99.868     E(BOND)=340.981    E(ANGL)=393.950    |
 | E(IMPR)=121.182    E(VDW )=13.892     E(CDIH)=29.451     E(NOE )=20.922     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1722.107        E(kin)=853.069       temperature=1063.901   |
 | Etotal =869.037    grad(E)=98.341     E(BOND)=292.595    E(ANGL)=421.311    |
 | E(IMPR)=93.597     E(VDW )=13.490     E(CDIH)=27.360     E(NOE )=20.685     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1726.415        E(kin)=742.880       temperature=926.479    |
 | Etotal =983.536    grad(E)=100.544    E(BOND)=292.916    E(ANGL)=517.564    |
 | E(IMPR)=110.338    E(VDW )=14.228     E(CDIH)=29.328     E(NOE )=19.162     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1717.022        E(kin)=756.325       temperature=943.246    |
 | Etotal =960.697    grad(E)=97.669     E(BOND)=352.089    E(ANGL)=416.325    |
 | E(IMPR)=127.826    E(VDW )=14.292     E(CDIH)=31.153     E(NOE )=19.011     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1711.988        E(kin)=804.861       temperature=1003.778   |
 | Etotal =907.127    grad(E)=96.929     E(BOND)=306.680    E(ANGL)=429.420    |
 | E(IMPR)=100.076    E(VDW )=16.365     E(CDIH)=32.392     E(NOE )=22.193     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1743.991        E(kin)=788.261       temperature=983.075    |
 | Etotal =955.730    grad(E)=100.905    E(BOND)=301.683    E(ANGL)=469.010    |
 | E(IMPR)=121.450    E(VDW )=17.238     E(CDIH)=27.113     E(NOE )=19.236     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1729.880        E(kin)=803.495       temperature=1002.075   |
 | Etotal =926.385    grad(E)=100.243    E(BOND)=320.243    E(ANGL)=432.057    |
 | E(IMPR)=106.608    E(VDW )=15.857     E(CDIH)=25.764     E(NOE )=25.855     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1725.710        E(kin)=844.364       temperature=1053.044   |
 | Etotal =881.346    grad(E)=96.279     E(BOND)=313.549    E(ANGL)=388.401    |
 | E(IMPR)=114.877    E(VDW )=16.567     E(CDIH)=26.258     E(NOE )=21.693     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1709.662        E(kin)=794.938       temperature=991.402    |
 | Etotal =914.724    grad(E)=96.513     E(BOND)=322.960    E(ANGL)=412.779    |
 | E(IMPR)=121.747    E(VDW )=17.157     E(CDIH)=27.825     E(NOE )=12.256     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1735.416        E(kin)=855.168       temperature=1066.518   |
 | Etotal =880.249    grad(E)=93.326     E(BOND)=344.488    E(ANGL)=371.224    |
 | E(IMPR)=91.566     E(VDW )=17.500     E(CDIH)=36.367     E(NOE )=19.104     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1719.500        E(kin)=774.779       temperature=966.261    |
 | Etotal =944.722    grad(E)=95.302     E(BOND)=337.307    E(ANGL)=446.283    |
 | E(IMPR)=100.804    E(VDW )=16.696     E(CDIH)=34.177     E(NOE )=9.455      |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1710.764        E(kin)=821.753       temperature=1024.845   |
 | Etotal =889.011    grad(E)=96.799     E(BOND)=296.306    E(ANGL)=421.430    |
 | E(IMPR)=104.819    E(VDW )=18.482     E(CDIH)=27.682     E(NOE )=20.292     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1714.017        E(kin)=803.900       temperature=1002.579   |
 | Etotal =910.118    grad(E)=96.196     E(BOND)=319.037    E(ANGL)=392.017    |
 | E(IMPR)=133.324    E(VDW )=17.779     E(CDIH)=24.573     E(NOE )=23.388     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1727.365        E(kin)=804.061       temperature=1002.780   |
 | Etotal =923.304    grad(E)=95.708     E(BOND)=325.568    E(ANGL)=420.888    |
 | E(IMPR)=125.688    E(VDW )=16.549     E(CDIH)=22.939     E(NOE )=11.672     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1719.110        E(kin)=899.759       temperature=1122.129   |
 | Etotal =819.351    grad(E)=90.008     E(BOND)=256.417    E(ANGL)=391.505    |
 | E(IMPR)=122.482    E(VDW )=16.334     E(CDIH)=20.990     E(NOE )=11.623     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1712.001        E(kin)=743.819       temperature=927.650    |
 | Etotal =968.182    grad(E)=101.107    E(BOND)=322.080    E(ANGL)=440.163    |
 | E(IMPR)=153.557    E(VDW )=15.421     E(CDIH)=25.023     E(NOE )=11.939     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1729.288        E(kin)=759.234       temperature=946.875    |
 | Etotal =970.054    grad(E)=101.729    E(BOND)=317.425    E(ANGL)=479.936    |
 | E(IMPR)=103.026    E(VDW )=16.262     E(CDIH)=34.096     E(NOE )=19.309     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1717.766        E(kin)=830.547       temperature=1035.812   |
 | Etotal =887.219    grad(E)=94.165     E(BOND)=358.710    E(ANGL)=388.583    |
 | E(IMPR)=85.562     E(VDW )=15.496     E(CDIH)=24.449     E(NOE )=14.418     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1721.234        E(kin)=849.798       temperature=1059.822   |
 | Etotal =871.435    grad(E)=93.857     E(BOND)=296.183    E(ANGL)=405.503    |
 | E(IMPR)=107.351    E(VDW )=15.451     E(CDIH)=26.905     E(NOE )=20.043     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1742.974        E(kin)=761.176       temperature=949.296    |
 | Etotal =981.798    grad(E)=104.070    E(BOND)=369.670    E(ANGL)=464.351    |
 | E(IMPR)=92.702     E(VDW )=14.763     E(CDIH)=20.723     E(NOE )=19.588     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1711.006        E(kin)=758.995       temperature=946.577    |
 | Etotal =952.011    grad(E)=100.123    E(BOND)=358.647    E(ANGL)=440.841    |
 | E(IMPR)=99.286     E(VDW )=13.891     E(CDIH)=21.569     E(NOE )=17.776     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1726.718        E(kin)=809.748       temperature=1009.873   |
 | Etotal =916.970    grad(E)=100.497    E(BOND)=341.877    E(ANGL)=384.908    |
 | E(IMPR)=128.482    E(VDW )=14.210     E(CDIH)=24.201     E(NOE )=23.292     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1712.603        E(kin)=774.244       temperature=965.594    |
 | Etotal =938.360    grad(E)=97.220     E(BOND)=340.475    E(ANGL)=452.866    |
 | E(IMPR)=93.346     E(VDW )=13.613     E(CDIH)=22.622     E(NOE )=15.439     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1713.097        E(kin)=775.672       temperature=967.375    |
 | Etotal =937.425    grad(E)=100.767    E(BOND)=322.445    E(ANGL)=439.400    |
 | E(IMPR)=120.786    E(VDW )=14.720     E(CDIH)=22.632     E(NOE )=17.442     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1738.721        E(kin)=801.643       temperature=999.765    |
 | Etotal =937.078    grad(E)=98.347     E(BOND)=338.399    E(ANGL)=451.991    |
 | E(IMPR)=77.051     E(VDW )=16.082     E(CDIH)=28.588     E(NOE )=24.968     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1737.551        E(kin)=786.514       temperature=980.897    |
 | Etotal =951.037    grad(E)=101.634    E(BOND)=356.683    E(ANGL)=416.752    |
 | E(IMPR)=108.423    E(VDW )=17.325     E(CDIH)=31.523     E(NOE )=20.332     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1735.446        E(kin)=748.197       temperature=933.110    |
 | Etotal =987.249    grad(E)=101.588    E(BOND)=325.939    E(ANGL)=480.159    |
 | E(IMPR)=112.605    E(VDW )=17.497     E(CDIH)=29.059     E(NOE )=21.990     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1730.486        E(kin)=825.720       temperature=1029.792   |
 | Etotal =904.766    grad(E)=99.261     E(BOND)=319.145    E(ANGL)=427.102    |
 | E(IMPR)=99.345     E(VDW )=17.254     E(CDIH)=27.916     E(NOE )=14.005     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1727.819        E(kin)=809.958       temperature=1010.135   |
 | Etotal =917.862    grad(E)=98.244     E(BOND)=306.814    E(ANGL)=434.718    |
 | E(IMPR)=108.921    E(VDW )=19.175     E(CDIH)=28.210     E(NOE )=20.023     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1743.217        E(kin)=827.502       temperature=1032.014   |
 | Etotal =915.715    grad(E)=101.674    E(BOND)=307.393    E(ANGL)=430.081    |
 | E(IMPR)=106.866    E(VDW )=18.761     E(CDIH)=30.322     E(NOE )=22.292     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1731.742        E(kin)=826.366       temperature=1030.598   |
 | Etotal =905.377    grad(E)=98.592     E(BOND)=319.279    E(ANGL)=394.529    |
 | E(IMPR)=117.434    E(VDW )=18.522     E(CDIH)=33.078     E(NOE )=22.535     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1720.292        E(kin)=816.745       temperature=1018.600   |
 | Etotal =903.547    grad(E)=98.365     E(BOND)=295.582    E(ANGL)=436.684    |
 | E(IMPR)=103.432    E(VDW )=18.635     E(CDIH)=26.359     E(NOE )=22.854     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1713.990        E(kin)=830.333       temperature=1035.546   |
 | Etotal =883.657    grad(E)=92.575     E(BOND)=300.328    E(ANGL)=414.911    |
 | E(IMPR)=102.171    E(VDW )=17.335     E(CDIH)=30.291     E(NOE )=18.621     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1730.084        E(kin)=743.407       temperature=927.137    |
 | Etotal =986.677    grad(E)=103.627    E(BOND)=332.451    E(ANGL)=451.088    |
 | E(IMPR)=138.116    E(VDW )=16.782     E(CDIH)=26.991     E(NOE )=21.249     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1716.571        E(kin)=828.548       temperature=1033.319   |
 | Etotal =888.023    grad(E)=99.141     E(BOND)=329.963    E(ANGL)=385.218    |
 | E(IMPR)=112.271    E(VDW )=14.772     E(CDIH)=22.565     E(NOE )=23.233     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1730.470        E(kin)=760.704       temperature=948.707    |
 | Etotal =969.766    grad(E)=105.217    E(BOND)=326.874    E(ANGL)=461.481    |
 | E(IMPR)=129.059    E(VDW )=15.137     E(CDIH)=20.056     E(NOE )=17.161     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1740.369        E(kin)=809.915       temperature=1010.082   |
 | Etotal =930.454    grad(E)=101.054    E(BOND)=300.831    E(ANGL)=443.743    |
 | E(IMPR)=120.159    E(VDW )=14.930     E(CDIH)=27.510     E(NOE )=23.282     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1740.981        E(kin)=802.082       temperature=1000.312   |
 | Etotal =938.899    grad(E)=98.613     E(BOND)=306.694    E(ANGL)=441.210    |
 | E(IMPR)=131.515    E(VDW )=14.553     E(CDIH)=29.795     E(NOE )=15.131     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1759.004        E(kin)=802.002       temperature=1000.213   |
 | Etotal =957.002    grad(E)=103.517    E(BOND)=321.110    E(ANGL)=450.351    |
 | E(IMPR)=125.749    E(VDW )=14.119     E(CDIH)=27.958     E(NOE )=17.714     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1722.676        E(kin)=799.260       temperature=996.793    |
 | Etotal =923.416    grad(E)=101.382    E(BOND)=297.779    E(ANGL)=469.944    |
 | E(IMPR)=98.530     E(VDW )=14.142     E(CDIH)=28.115     E(NOE )=14.907     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1689.909        E(kin)=827.703       temperature=1032.266   |
 | Etotal =862.205    grad(E)=95.757     E(BOND)=330.722    E(ANGL)=367.833    |
 | E(IMPR)=109.287    E(VDW )=12.795     E(CDIH)=28.158     E(NOE )=13.410     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1709.244        E(kin)=780.987       temperature=974.004    |
 | Etotal =928.256    grad(E)=101.913    E(BOND)=323.637    E(ANGL)=422.479    |
 | E(IMPR)=120.516    E(VDW )=13.108     E(CDIH)=22.897     E(NOE )=25.618     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1708.123        E(kin)=806.022       temperature=1005.226   |
 | Etotal =902.101    grad(E)=100.617    E(BOND)=290.412    E(ANGL)=435.088    |
 | E(IMPR)=124.924    E(VDW )=13.508     E(CDIH)=25.991     E(NOE )=12.180     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1704.262        E(kin)=805.340       temperature=1004.376   |
 | Etotal =898.921    grad(E)=98.237     E(BOND)=307.420    E(ANGL)=403.911    |
 | E(IMPR)=114.808    E(VDW )=13.840     E(CDIH)=30.068     E(NOE )=28.874     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1729.058        E(kin)=800.720       temperature=998.614    |
 | Etotal =928.337    grad(E)=101.725    E(BOND)=341.270    E(ANGL)=396.141    |
 | E(IMPR)=127.643    E(VDW )=14.045     E(CDIH)=27.340     E(NOE )=21.899     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1748.663        E(kin)=827.205       temperature=1031.645   |
 | Etotal =921.458    grad(E)=106.181    E(BOND)=299.294    E(ANGL)=432.107    |
 | E(IMPR)=121.616    E(VDW )=14.692     E(CDIH)=31.981     E(NOE )=21.768     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1716.805        E(kin)=764.847       temperature=953.875    |
 | Etotal =951.958    grad(E)=101.273    E(BOND)=306.246    E(ANGL)=466.881    |
 | E(IMPR)=118.667    E(VDW )=15.031     E(CDIH)=27.486     E(NOE )=17.647     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1703.064        E(kin)=825.342       temperature=1029.321   |
 | Etotal =877.722    grad(E)=95.774     E(BOND)=291.776    E(ANGL)=427.014    |
 | E(IMPR)=98.590     E(VDW )=14.729     E(CDIH)=30.479     E(NOE )=15.133     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1738.952        E(kin)=784.344       temperature=978.190    |
 | Etotal =954.609    grad(E)=107.470    E(BOND)=307.939    E(ANGL)=448.324    |
 | E(IMPR)=128.391    E(VDW )=15.851     E(CDIH)=35.681     E(NOE )=18.422     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1735.175        E(kin)=769.749       temperature=959.988    |
 | Etotal =965.427    grad(E)=103.951    E(BOND)=345.267    E(ANGL)=428.676    |
 | E(IMPR)=117.836    E(VDW )=15.362     E(CDIH)=29.461     E(NOE )=28.824     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1744.434        E(kin)=815.118       temperature=1016.570   |
 | Etotal =929.317    grad(E)=103.698    E(BOND)=343.018    E(ANGL)=409.317    |
 | E(IMPR)=111.171    E(VDW )=16.318     E(CDIH)=27.277     E(NOE )=22.216     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1750.036        E(kin)=811.694       temperature=1012.299   |
 | Etotal =938.343    grad(E)=103.504    E(BOND)=309.828    E(ANGL)=451.907    |
 | E(IMPR)=107.517    E(VDW )=16.691     E(CDIH)=34.404     E(NOE )=17.997     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1711.818        E(kin)=829.962       temperature=1035.083   |
 | Etotal =881.856    grad(E)=98.821     E(BOND)=268.489    E(ANGL)=422.245    |
 | E(IMPR)=118.614    E(VDW )=16.644     E(CDIH)=33.551     E(NOE )=22.314     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1727.437        E(kin)=768.057       temperature=957.879    |
 | Etotal =959.379    grad(E)=105.125    E(BOND)=343.416    E(ANGL)=447.069    |
 | E(IMPR)=103.802    E(VDW )=16.204     E(CDIH)=31.950     E(NOE )=16.938     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2883.653        E(kin)=786.097       temperature=980.376    |
 | Etotal =2097.556   grad(E)=111.056    E(BOND)=323.606    E(ANGL)=435.536    |
 | E(IMPR)=106.954    E(VDW )=10.993     E(CDIH)=1203.238   E(NOE )=17.229     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1570.387        E(kin)=794.399       temperature=990.730    |
 | Etotal =775.988    grad(E)=76.913     E(BOND)=181.912    E(ANGL)=330.769    |
 | E(IMPR)=94.167     E(VDW )=16.911     E(CDIH)=106.366    E(NOE )=45.864     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04287     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1576.305        E(kin)=794.399       temperature=990.730    |
 | Etotal =781.906    grad(E)=76.914     E(BOND)=181.912    E(ANGL)=330.769    |
 | E(IMPR)=94.167     E(VDW )=22.829     E(CDIH)=106.366    E(NOE )=45.864     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1497.336        E(kin)=752.122       temperature=938.005    |
 | Etotal =745.214    grad(E)=74.307     E(BOND)=181.940    E(ANGL)=298.655    |
 | E(IMPR)=74.328     E(VDW )=21.404     E(CDIH)=35.413     E(NOE )=133.473    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04223     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1504.944        E(kin)=752.122       temperature=938.005    |
 | Etotal =752.822    grad(E)=74.310     E(BOND)=181.940    E(ANGL)=298.655    |
 | E(IMPR)=74.328     E(VDW )=29.012     E(CDIH)=35.413     E(NOE )=133.473    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1450.279        E(kin)=697.486       temperature=869.866    |
 | Etotal =752.793    grad(E)=77.097     E(BOND)=204.127    E(ANGL)=311.119    |
 | E(IMPR)=74.353     E(VDW )=43.364     E(CDIH)=44.059     E(NOE )=75.772     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02337     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1466.077        E(kin)=697.486       temperature=869.866    |
 | Etotal =768.591    grad(E)=77.102     E(BOND)=204.127    E(ANGL)=311.119    |
 | E(IMPR)=74.353     E(VDW )=59.162     E(CDIH)=44.059     E(NOE )=75.772     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1311.934        E(kin)=661.557       temperature=825.057    |
 | Etotal =650.377    grad(E)=70.739     E(BOND)=190.948    E(ANGL)=281.835    |
 | E(IMPR)=64.440     E(VDW )=23.775     E(CDIH)=18.839     E(NOE )=70.540     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03132     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1319.709        E(kin)=661.557       temperature=825.057    |
 | Etotal =658.152    grad(E)=70.737     E(BOND)=190.948    E(ANGL)=281.835    |
 | E(IMPR)=64.440     E(VDW )=31.550     E(CDIH)=18.839     E(NOE )=70.540     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1277.594        E(kin)=610.719       temperature=761.655    |
 | Etotal =666.876    grad(E)=75.345     E(BOND)=196.256    E(ANGL)=299.575    |
 | E(IMPR)=69.693     E(VDW )=27.122     E(CDIH)=28.712     E(NOE )=45.517     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01554     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1286.473        E(kin)=610.719       temperature=761.655    |
 | Etotal =675.754    grad(E)=75.344     E(BOND)=196.256    E(ANGL)=299.575    |
 | E(IMPR)=69.693     E(VDW )=36.000     E(CDIH)=28.712     E(NOE )=45.517     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1228.681        E(kin)=563.386       temperature=702.624    |
 | Etotal =665.295    grad(E)=71.509     E(BOND)=153.011    E(ANGL)=298.103    |
 | E(IMPR)=65.397     E(VDW )=32.256     E(CDIH)=74.322     E(NOE )=42.206     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00375     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1238.988        E(kin)=563.386       temperature=702.624    |
 | Etotal =675.602    grad(E)=71.511     E(BOND)=153.011    E(ANGL)=298.103    |
 | E(IMPR)=65.397     E(VDW )=42.563     E(CDIH)=74.322     E(NOE )=42.206     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1121.434        E(kin)=491.368       temperature=612.808    |
 | Etotal =630.066    grad(E)=69.247     E(BOND)=187.345    E(ANGL)=252.877    |
 | E(IMPR)=57.029     E(VDW )=38.361     E(CDIH)=55.573     E(NOE )=38.881     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.942781     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1133.528        E(kin)=491.368       temperature=612.808    |
 | Etotal =642.160    grad(E)=69.259     E(BOND)=187.345    E(ANGL)=252.877    |
 | E(IMPR)=57.029     E(VDW )=50.455     E(CDIH)=55.573     E(NOE )=38.881     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1094.093        E(kin)=485.007       temperature=604.874    |
 | Etotal =609.086    grad(E)=66.723     E(BOND)=147.281    E(ANGL)=271.368    |
 | E(IMPR)=68.191     E(VDW )=32.647     E(CDIH)=38.011     E(NOE )=51.588     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00812     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1103.603        E(kin)=485.007       temperature=604.874    |
 | Etotal =618.596    grad(E)=66.742     E(BOND)=147.281    E(ANGL)=271.368    |
 | E(IMPR)=68.191     E(VDW )=42.156     E(CDIH)=38.011     E(NOE )=51.588     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1007.871        E(kin)=442.890       temperature=552.349    |
 | Etotal =564.981    grad(E)=67.640     E(BOND)=146.500    E(ANGL)=231.492    |
 | E(IMPR)=57.643     E(VDW )=47.627     E(CDIH)=20.021     E(NOE )=61.697     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00427     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1021.942        E(kin)=442.890       temperature=552.349    |
 | Etotal =579.051    grad(E)=67.656     E(BOND)=146.500    E(ANGL)=231.492    |
 | E(IMPR)=57.643     E(VDW )=61.698     E(CDIH)=20.021     E(NOE )=61.697     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=912.176         E(kin)=411.813       temperature=513.590    |
 | Etotal =500.363    grad(E)=63.668     E(BOND)=139.871    E(ANGL)=175.349    |
 | E(IMPR)=59.554     E(VDW )=53.799     E(CDIH)=17.367     E(NOE )=54.423     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02718     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=927.713         E(kin)=411.813       temperature=513.590    |
 | Etotal =515.900    grad(E)=63.657     E(BOND)=139.871    E(ANGL)=175.349    |
 | E(IMPR)=59.554     E(VDW )=69.336     E(CDIH)=17.367     E(NOE )=54.423     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=843.073         E(kin)=361.118       temperature=450.366    |
 | Etotal =481.956    grad(E)=58.258     E(BOND)=124.606    E(ANGL)=190.600    |
 | E(IMPR)=43.128     E(VDW )=38.742     E(CDIH)=36.643     E(NOE )=48.237     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00081     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=852.590         E(kin)=361.118       temperature=450.366    |
 | Etotal =491.473    grad(E)=58.299     E(BOND)=124.606    E(ANGL)=190.600    |
 | E(IMPR)=43.128     E(VDW )=48.259     E(CDIH)=36.643     E(NOE )=48.237     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=753.684         E(kin)=336.015       temperature=419.059    |
 | Etotal =417.669    grad(E)=57.553     E(BOND)=108.635    E(ANGL)=177.856    |
 | E(IMPR)=31.196     E(VDW )=36.192     E(CDIH)=24.466     E(NOE )=39.323     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04765     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=762.007         E(kin)=336.015       temperature=419.059    |
 | Etotal =425.992    grad(E)=57.573     E(BOND)=108.635    E(ANGL)=177.856    |
 | E(IMPR)=31.196     E(VDW )=44.515     E(CDIH)=24.466     E(NOE )=39.323     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=692.044         E(kin)=288.965       temperature=360.381    |
 | Etotal =403.079    grad(E)=54.395     E(BOND)=89.263     E(ANGL)=154.979    |
 | E(IMPR)=47.814     E(VDW )=35.142     E(CDIH)=18.582     E(NOE )=57.299     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02966     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=699.232         E(kin)=288.965       temperature=360.381    |
 | Etotal =410.267    grad(E)=54.407     E(BOND)=89.263     E(ANGL)=154.979    |
 | E(IMPR)=47.814     E(VDW )=42.330     E(CDIH)=18.582     E(NOE )=57.299     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=605.314         E(kin)=234.889       temperature=292.940    |
 | Etotal =370.426    grad(E)=53.226     E(BOND)=91.625     E(ANGL)=132.056    |
 | E(IMPR)=38.376     E(VDW )=29.241     E(CDIH)=20.561     E(NOE )=58.566     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.976467     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=609.141         E(kin)=234.889       temperature=292.940    |
 | Etotal =374.252    grad(E)=53.285     E(BOND)=91.625     E(ANGL)=132.056    |
 | E(IMPR)=38.376     E(VDW )=33.068     E(CDIH)=20.561     E(NOE )=58.566     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=512.929         E(kin)=208.279       temperature=259.753    |
 | Etotal =304.650    grad(E)=46.244     E(BOND)=57.257     E(ANGL)=113.004    |
 | E(IMPR)=32.052     E(VDW )=17.021     E(CDIH)=13.067     E(NOE )=72.249     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03901     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=513.762         E(kin)=208.279       temperature=259.753    |
 | Etotal =305.484    grad(E)=46.251     E(BOND)=57.257     E(ANGL)=113.004    |
 | E(IMPR)=32.052     E(VDW )=17.854     E(CDIH)=13.067     E(NOE )=72.249     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=446.039         E(kin)=161.110       temperature=200.927    |
 | Etotal =284.929    grad(E)=45.615     E(BOND)=66.089     E(ANGL)=90.072     |
 | E(IMPR)=29.792     E(VDW )=14.691     E(CDIH)=13.373     E(NOE )=70.912     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00464     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=445.279         E(kin)=161.110       temperature=200.927    |
 | Etotal =284.169    grad(E)=45.605     E(BOND)=66.089     E(ANGL)=90.072     |
 | E(IMPR)=29.792     E(VDW )=13.930     E(CDIH)=13.373     E(NOE )=70.912     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=357.929         E(kin)=130.468       temperature=162.713    |
 | Etotal =227.461    grad(E)=37.266     E(BOND)=40.657     E(ANGL)=73.481     |
 | E(IMPR)=21.089     E(VDW )=10.989     E(CDIH)=8.421      E(NOE )=72.824     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.08475     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=356.220         E(kin)=130.468       temperature=162.713    |
 | Etotal =225.751    grad(E)=37.247     E(BOND)=40.657     E(ANGL)=73.481     |
 | E(IMPR)=21.089     E(VDW )=9.279      E(CDIH)=8.421      E(NOE )=72.824     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=272.664         E(kin)=78.213        temperature=97.543     |
 | Etotal =194.451    grad(E)=33.210     E(BOND)=29.028     E(ANGL)=63.215     |
 | E(IMPR)=18.011     E(VDW )=5.961      E(CDIH)=12.804     E(NOE )=65.431     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975429     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =145.259    grad(E)=3.274      E(BOND)=5.369      E(ANGL)=29.083     |
 | E(IMPR)=4.511      E(VDW )=31.948     E(CDIH)=11.524     E(NOE )=62.824     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =140.180    grad(E)=2.175      E(BOND)=4.910      E(ANGL)=27.689     |
 | E(IMPR)=4.102      E(VDW )=28.691     E(CDIH)=11.071     E(NOE )=63.717     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =138.122    grad(E)=1.450      E(BOND)=4.604      E(ANGL)=27.006     |
 | E(IMPR)=3.687      E(VDW )=27.296     E(CDIH)=10.884     E(NOE )=64.645     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =136.476    grad(E)=0.969      E(BOND)=4.499      E(ANGL)=27.074     |
 | E(IMPR)=3.515      E(VDW )=25.499     E(CDIH)=10.372     E(NOE )=65.517     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =135.665    grad(E)=0.951      E(BOND)=4.469      E(ANGL)=27.021     |
 | E(IMPR)=3.633      E(VDW )=24.400     E(CDIH)=10.216     E(NOE )=65.926     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =135.010    grad(E)=0.637      E(BOND)=4.482      E(ANGL)=27.585     |
 | E(IMPR)=3.705      E(VDW )=23.368     E(CDIH)=10.128     E(NOE )=65.742     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0001 -----------------------
 | Etotal =134.443    grad(E)=0.780      E(BOND)=4.322      E(ANGL)=27.134     |
 | E(IMPR)=3.648      E(VDW )=23.199     E(CDIH)=10.079     E(NOE )=66.062     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =133.903    grad(E)=1.037      E(BOND)=4.199      E(ANGL)=26.837     |
 | E(IMPR)=3.711      E(VDW )=22.653     E(CDIH)=9.643      E(NOE )=66.861     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =133.432    grad(E)=0.744      E(BOND)=4.103      E(ANGL)=26.816     |
 | E(IMPR)=3.532      E(VDW )=22.570     E(CDIH)=9.584      E(NOE )=66.827     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =133.123    grad(E)=0.467      E(BOND)=4.132      E(ANGL)=26.442     |
 | E(IMPR)=3.534      E(VDW )=22.642     E(CDIH)=9.939      E(NOE )=66.434     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =132.859    grad(E)=0.502      E(BOND)=4.286      E(ANGL)=26.517     |
 | E(IMPR)=3.537      E(VDW )=22.843     E(CDIH)=10.296     E(NOE )=65.381     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =132.549    grad(E)=0.572      E(BOND)=4.241      E(ANGL)=26.386     |
 | E(IMPR)=3.474      E(VDW )=23.055     E(CDIH)=10.444     E(NOE )=64.948     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =132.129    grad(E)=0.757      E(BOND)=4.182      E(ANGL)=26.379     |
 | E(IMPR)=3.739      E(VDW )=22.819     E(CDIH)=10.616     E(NOE )=64.395     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =131.709    grad(E)=0.759      E(BOND)=4.308      E(ANGL)=26.484     |
 | E(IMPR)=3.662      E(VDW )=22.415     E(CDIH)=11.029     E(NOE )=63.811     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =131.289    grad(E)=0.780      E(BOND)=4.306      E(ANGL)=26.426     |
 | E(IMPR)=3.864      E(VDW )=22.123     E(CDIH)=11.709     E(NOE )=62.862     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =130.803    grad(E)=0.714      E(BOND)=4.536      E(ANGL)=26.450     |
 | E(IMPR)=3.593      E(VDW )=21.704     E(CDIH)=12.354     E(NOE )=62.166     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =130.372    grad(E)=0.816      E(BOND)=4.787      E(ANGL)=26.301     |
 | E(IMPR)=3.623      E(VDW )=21.805     E(CDIH)=12.260     E(NOE )=61.596     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =129.953    grad(E)=0.514      E(BOND)=4.555      E(ANGL)=26.043     |
 | E(IMPR)=3.625      E(VDW )=21.914     E(CDIH)=12.234     E(NOE )=61.581     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =129.531    grad(E)=0.763      E(BOND)=4.242      E(ANGL)=25.964     |
 | E(IMPR)=3.734      E(VDW )=21.886     E(CDIH)=11.759     E(NOE )=61.947     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =129.126    grad(E)=0.515      E(BOND)=4.054      E(ANGL)=25.792     |
 | E(IMPR)=3.693      E(VDW )=21.973     E(CDIH)=11.286     E(NOE )=62.327     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =128.806    grad(E)=0.593      E(BOND)=4.036      E(ANGL)=25.966     |
 | E(IMPR)=3.691      E(VDW )=21.780     E(CDIH)=11.263     E(NOE )=62.071     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =128.548    grad(E)=0.502      E(BOND)=4.114      E(ANGL)=26.338     |
 | E(IMPR)=3.541      E(VDW )=21.492     E(CDIH)=11.211     E(NOE )=61.851     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =128.349    grad(E)=0.467      E(BOND)=4.182      E(ANGL)=26.455     |
 | E(IMPR)=3.668      E(VDW )=21.209     E(CDIH)=11.276     E(NOE )=61.560     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =128.173    grad(E)=0.435      E(BOND)=4.079      E(ANGL)=26.155     |
 | E(IMPR)=3.600      E(VDW )=20.953     E(CDIH)=11.377     E(NOE )=62.009     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =127.985    grad(E)=0.482      E(BOND)=3.946      E(ANGL)=26.105     |
 | E(IMPR)=3.620      E(VDW )=21.060     E(CDIH)=11.446     E(NOE )=61.808     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.834    grad(E)=0.415      E(BOND)=3.918      E(ANGL)=26.209     |
 | E(IMPR)=3.538      E(VDW )=21.030     E(CDIH)=11.771     E(NOE )=61.368     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =127.742    grad(E)=0.393      E(BOND)=3.931      E(ANGL)=26.109     |
 | E(IMPR)=3.555      E(VDW )=21.358     E(CDIH)=11.827     E(NOE )=60.962     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.636    grad(E)=0.391      E(BOND)=4.139      E(ANGL)=26.218     |
 | E(IMPR)=3.476      E(VDW )=21.424     E(CDIH)=11.864     E(NOE )=60.515     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =127.558    grad(E)=0.330      E(BOND)=4.130      E(ANGL)=26.115     |
 | E(IMPR)=3.420      E(VDW )=21.500     E(CDIH)=12.115     E(NOE )=60.278     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.483    grad(E)=0.243      E(BOND)=4.060      E(ANGL)=25.879     |
 | E(IMPR)=3.433      E(VDW )=21.742     E(CDIH)=12.534     E(NOE )=59.835     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =127.432    grad(E)=0.240      E(BOND)=4.043      E(ANGL)=25.759     |
 | E(IMPR)=3.430      E(VDW )=21.888     E(CDIH)=12.626     E(NOE )=59.687     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.372    grad(E)=0.224      E(BOND)=4.122      E(ANGL)=25.847     |
 | E(IMPR)=3.435      E(VDW )=21.764     E(CDIH)=12.419     E(NOE )=59.785     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =127.303    grad(E)=0.338      E(BOND)=4.185      E(ANGL)=25.955     |
 | E(IMPR)=3.416      E(VDW )=21.712     E(CDIH)=12.333     E(NOE )=59.702     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.199    grad(E)=0.267      E(BOND)=4.162      E(ANGL)=26.087     |
 | E(IMPR)=3.357      E(VDW )=21.593     E(CDIH)=12.375     E(NOE )=59.625     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =127.104    grad(E)=0.369      E(BOND)=4.097      E(ANGL)=26.298     |
 | E(IMPR)=3.317      E(VDW )=21.410     E(CDIH)=12.394     E(NOE )=59.587     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.992    grad(E)=0.542      E(BOND)=4.041      E(ANGL)=26.062     |
 | E(IMPR)=3.348      E(VDW )=21.617     E(CDIH)=12.255     E(NOE )=59.669     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =126.892    grad(E)=0.297      E(BOND)=3.961      E(ANGL)=26.070     |
 | E(IMPR)=3.333      E(VDW )=21.609     E(CDIH)=12.058     E(NOE )=59.862     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =126.814    grad(E)=0.311      E(BOND)=3.989      E(ANGL)=26.215     |
 | E(IMPR)=3.394      E(VDW )=21.496     E(CDIH)=11.902     E(NOE )=59.818     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =126.742    grad(E)=0.290      E(BOND)=4.042      E(ANGL)=26.367     |
 | E(IMPR)=3.400      E(VDW )=21.404     E(CDIH)=11.912     E(NOE )=59.616     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.679    grad(E)=0.237      E(BOND)=4.014      E(ANGL)=26.449     |
 | E(IMPR)=3.366      E(VDW )=21.369     E(CDIH)=11.935     E(NOE )=59.545     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.097 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.097  E(NOE)=  42.325

 NOEPRI: RMS diff. =   0.085,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.085,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.854157E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.479  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.586
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.966  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.796
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.857
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.85702     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.384151E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.592
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.591704     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.393
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.393150     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_27.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_27.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    28.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  867033407.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.02584     -0.00902      0.21055
         ang. mom. [amu A/ps]  : -28532.66557  46566.64691  50665.17017
         kin. ener. [Kcal/mol] :      1.44914
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1609.892        E(kin)=830.364       temperature=1035.584   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1936.988        E(kin)=840.389       temperature=1048.086   |
 | Etotal =1096.600   grad(E)=54.883     E(BOND)=197.119    E(ANGL)=373.403    |
 | E(IMPR)=75.824     E(VDW )=10.955     E(CDIH)=146.711    E(NOE )=292.587    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1872.914        E(kin)=817.225       temperature=1019.197   |
 | Etotal =1055.689   grad(E)=52.798     E(BOND)=224.314    E(ANGL)=346.388    |
 | E(IMPR)=98.346     E(VDW )=13.556     E(CDIH)=107.221    E(NOE )=265.863    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1819.298        E(kin)=798.689       temperature=996.081    |
 | Etotal =1020.609   grad(E)=54.891     E(BOND)=226.437    E(ANGL)=341.578    |
 | E(IMPR)=101.721    E(VDW )=14.686     E(CDIH)=102.247    E(NOE )=233.942    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1758.450        E(kin)=839.476       temperature=1046.948   |
 | Etotal =918.974    grad(E)=51.544     E(BOND)=174.004    E(ANGL)=357.039    |
 | E(IMPR)=92.679     E(VDW )=18.252     E(CDIH)=94.500     E(NOE )=182.500    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1764.689        E(kin)=838.118       temperature=1045.255   |
 | Etotal =926.571    grad(E)=51.836     E(BOND)=187.704    E(ANGL)=377.340    |
 | E(IMPR)=93.239     E(VDW )=17.197     E(CDIH)=90.106     E(NOE )=160.985    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1696.676        E(kin)=785.264       temperature=979.338    |
 | Etotal =911.412    grad(E)=56.264     E(BOND)=214.370    E(ANGL)=367.970    |
 | E(IMPR)=84.052     E(VDW )=15.848     E(CDIH)=81.383     E(NOE )=147.789    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1678.332        E(kin)=831.677       temperature=1037.222   |
 | Etotal =846.654    grad(E)=49.376     E(BOND)=152.707    E(ANGL)=380.362    |
 | E(IMPR)=76.583     E(VDW )=16.581     E(CDIH)=68.222     E(NOE )=152.200    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1641.425        E(kin)=780.190       temperature=973.009    |
 | Etotal =861.236    grad(E)=53.398     E(BOND)=192.667    E(ANGL)=359.818    |
 | E(IMPR)=70.268     E(VDW )=18.481     E(CDIH)=88.035     E(NOE )=131.967    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1691.788        E(kin)=798.496       temperature=995.840    |
 | Etotal =893.293    grad(E)=53.276     E(BOND)=190.880    E(ANGL)=345.066    |
 | E(IMPR)=90.239     E(VDW )=17.630     E(CDIH)=121.705    E(NOE )=127.773    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1717.879        E(kin)=804.063       temperature=1002.782   |
 | Etotal =913.817    grad(E)=52.956     E(BOND)=189.921    E(ANGL)=403.725    |
 | E(IMPR)=95.066     E(VDW )=16.361     E(CDIH)=112.448    E(NOE )=96.297     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1665.674        E(kin)=837.742       temperature=1044.785   |
 | Etotal =827.932    grad(E)=51.353     E(BOND)=178.869    E(ANGL)=355.830    |
 | E(IMPR)=104.090    E(VDW )=14.802     E(CDIH)=66.357     E(NOE )=107.983    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1538.469        E(kin)=786.897       temperature=981.374    |
 | Etotal =751.572    grad(E)=53.370     E(BOND)=193.318    E(ANGL)=322.194    |
 | E(IMPR)=65.819     E(VDW )=15.166     E(CDIH)=37.799     E(NOE )=117.277    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1647.531        E(kin)=808.083       temperature=1007.796   |
 | Etotal =839.448    grad(E)=51.837     E(BOND)=174.806    E(ANGL)=382.223    |
 | E(IMPR)=73.529     E(VDW )=16.832     E(CDIH)=94.034     E(NOE )=98.025     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1730.054        E(kin)=845.180       temperature=1054.062   |
 | Etotal =884.873    grad(E)=54.088     E(BOND)=191.988    E(ANGL)=430.874    |
 | E(IMPR)=87.424     E(VDW )=19.394     E(CDIH)=68.607     E(NOE )=86.585     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1566.148        E(kin)=811.700       temperature=1012.308   |
 | Etotal =754.447    grad(E)=53.261     E(BOND)=173.333    E(ANGL)=375.688    |
 | E(IMPR)=91.618     E(VDW )=18.884     E(CDIH)=39.404     E(NOE )=55.522     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1617.994        E(kin)=828.268       temperature=1032.969   |
 | Etotal =789.726    grad(E)=52.201     E(BOND)=186.850    E(ANGL)=359.647    |
 | E(IMPR)=81.271     E(VDW )=20.146     E(CDIH)=71.475     E(NOE )=70.337     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1538.581        E(kin)=830.911       temperature=1036.267   |
 | Etotal =707.670    grad(E)=50.869     E(BOND)=175.982    E(ANGL)=343.689    |
 | E(IMPR)=87.088     E(VDW )=20.067     E(CDIH)=36.818     E(NOE )=44.026     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1486.534        E(kin)=808.717       temperature=1008.587   |
 | Etotal =677.817    grad(E)=52.432     E(BOND)=191.478    E(ANGL)=318.683    |
 | E(IMPR)=77.948     E(VDW )=19.394     E(CDIH)=28.245     E(NOE )=42.069     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1509.148        E(kin)=793.189       temperature=989.222    |
 | Etotal =715.958    grad(E)=52.516     E(BOND)=198.302    E(ANGL)=334.371    |
 | E(IMPR)=82.674     E(VDW )=23.232     E(CDIH)=40.833     E(NOE )=36.547     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1558.268        E(kin)=765.177       temperature=954.286    |
 | Etotal =793.091    grad(E)=55.091     E(BOND)=206.242    E(ANGL)=405.154    |
 | E(IMPR)=90.403     E(VDW )=23.797     E(CDIH)=33.518     E(NOE )=33.977     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1548.200        E(kin)=823.483       temperature=1027.003   |
 | Etotal =724.717    grad(E)=54.069     E(BOND)=184.570    E(ANGL)=344.330    |
 | E(IMPR)=94.010     E(VDW )=24.275     E(CDIH)=39.127     E(NOE )=38.404     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1557.028        E(kin)=809.973       temperature=1010.154   |
 | Etotal =747.055    grad(E)=55.201     E(BOND)=227.963    E(ANGL)=323.587    |
 | E(IMPR)=90.580     E(VDW )=23.675     E(CDIH)=52.269     E(NOE )=28.979     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1590.432        E(kin)=793.120       temperature=989.135    |
 | Etotal =797.312    grad(E)=54.949     E(BOND)=192.668    E(ANGL)=375.388    |
 | E(IMPR)=99.030     E(VDW )=25.510     E(CDIH)=85.943     E(NOE )=18.773     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1609.409        E(kin)=806.391       temperature=1005.686   |
 | Etotal =803.018    grad(E)=57.082     E(BOND)=216.347    E(ANGL)=355.175    |
 | E(IMPR)=83.132     E(VDW )=25.686     E(CDIH)=80.787     E(NOE )=41.891     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1548.326        E(kin)=789.015       temperature=984.016    |
 | Etotal =759.311    grad(E)=54.302     E(BOND)=218.313    E(ANGL)=346.867    |
 | E(IMPR)=91.403     E(VDW )=28.505     E(CDIH)=55.740     E(NOE )=18.484     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1562.096        E(kin)=801.624       temperature=999.741    |
 | Etotal =760.473    grad(E)=54.764     E(BOND)=219.758    E(ANGL)=325.017    |
 | E(IMPR)=102.208    E(VDW )=24.864     E(CDIH)=53.173     E(NOE )=35.453     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1542.281        E(kin)=760.374       temperature=948.297    |
 | Etotal =781.907    grad(E)=55.966     E(BOND)=240.699    E(ANGL)=349.268    |
 | E(IMPR)=91.393     E(VDW )=21.690     E(CDIH)=45.633     E(NOE )=33.224     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1571.167        E(kin)=784.578       temperature=978.482    |
 | Etotal =786.590    grad(E)=55.882     E(BOND)=205.283    E(ANGL)=371.861    |
 | E(IMPR)=105.186    E(VDW )=19.431     E(CDIH)=53.577     E(NOE )=31.252     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1555.033        E(kin)=776.170       temperature=967.997    |
 | Etotal =778.862    grad(E)=54.885     E(BOND)=201.700    E(ANGL)=401.189    |
 | E(IMPR)=75.763     E(VDW )=19.302     E(CDIH)=42.133     E(NOE )=38.775     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1566.100        E(kin)=775.272       temperature=966.876    |
 | Etotal =790.829    grad(E)=58.484     E(BOND)=235.837    E(ANGL)=366.359    |
 | E(IMPR)=76.733     E(VDW )=20.362     E(CDIH)=50.982     E(NOE )=40.555     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1603.786        E(kin)=806.947       temperature=1006.380   |
 | Etotal =796.839    grad(E)=55.393     E(BOND)=193.758    E(ANGL)=391.459    |
 | E(IMPR)=80.931     E(VDW )=21.663     E(CDIH)=55.099     E(NOE )=53.929     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1612.375        E(kin)=789.310       temperature=984.384    |
 | Etotal =823.065    grad(E)=59.115     E(BOND)=221.463    E(ANGL)=391.624    |
 | E(IMPR)=82.888     E(VDW )=24.382     E(CDIH)=65.678     E(NOE )=37.031     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1595.040        E(kin)=794.557       temperature=990.928    |
 | Etotal =800.483    grad(E)=59.621     E(BOND)=234.530    E(ANGL)=351.745    |
 | E(IMPR)=81.704     E(VDW )=26.115     E(CDIH)=49.783     E(NOE )=56.606     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1658.164        E(kin)=795.059       temperature=991.554    |
 | Etotal =863.105    grad(E)=58.149     E(BOND)=238.453    E(ANGL)=368.860    |
 | E(IMPR)=134.508    E(VDW )=28.753     E(CDIH)=56.919     E(NOE )=35.613     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1639.627        E(kin)=803.598       temperature=1002.203   |
 | Etotal =836.029    grad(E)=59.796     E(BOND)=232.661    E(ANGL)=382.784    |
 | E(IMPR)=84.996     E(VDW )=30.939     E(CDIH)=64.017     E(NOE )=40.631     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1692.745        E(kin)=808.688       temperature=1008.551   |
 | Etotal =884.057    grad(E)=62.549     E(BOND)=242.460    E(ANGL)=399.895    |
 | E(IMPR)=101.479    E(VDW )=31.931     E(CDIH)=68.860     E(NOE )=39.431     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1624.145        E(kin)=807.543       temperature=1007.123   |
 | Etotal =816.602    grad(E)=60.585     E(BOND)=223.136    E(ANGL)=356.997    |
 | E(IMPR)=104.310    E(VDW )=29.270     E(CDIH)=51.409     E(NOE )=51.480     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1637.024        E(kin)=788.565       temperature=983.454    |
 | Etotal =848.459    grad(E)=59.726     E(BOND)=201.557    E(ANGL)=441.832    |
 | E(IMPR)=95.304     E(VDW )=28.469     E(CDIH)=49.532     E(NOE )=31.765     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1610.549        E(kin)=822.086       temperature=1025.260   |
 | Etotal =788.463    grad(E)=56.805     E(BOND)=224.937    E(ANGL)=350.624    |
 | E(IMPR)=80.627     E(VDW )=29.004     E(CDIH)=42.459     E(NOE )=60.813     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1629.088        E(kin)=796.227       temperature=993.010    |
 | Etotal =832.861    grad(E)=61.762     E(BOND)=253.222    E(ANGL)=385.684    |
 | E(IMPR)=70.698     E(VDW )=26.717     E(CDIH)=52.344     E(NOE )=44.196     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1619.682        E(kin)=816.426       temperature=1018.201   |
 | Etotal =803.256    grad(E)=59.022     E(BOND)=225.189    E(ANGL)=395.805    |
 | E(IMPR)=80.766     E(VDW )=24.167     E(CDIH)=39.726     E(NOE )=37.602     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1622.926        E(kin)=785.354       temperature=979.450    |
 | Etotal =837.572    grad(E)=59.375     E(BOND)=236.061    E(ANGL)=390.233    |
 | E(IMPR)=71.291     E(VDW )=22.576     E(CDIH)=69.126     E(NOE )=48.285     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1609.169        E(kin)=797.229       temperature=994.260    |
 | Etotal =811.940    grad(E)=57.221     E(BOND)=213.194    E(ANGL)=424.637    |
 | E(IMPR)=75.673     E(VDW )=19.511     E(CDIH)=55.882     E(NOE )=23.043     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1566.147        E(kin)=858.583       temperature=1070.778   |
 | Etotal =707.564    grad(E)=56.095     E(BOND)=207.132    E(ANGL)=336.989    |
 | E(IMPR)=63.220     E(VDW )=17.211     E(CDIH)=48.057     E(NOE )=34.956     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1580.533        E(kin)=818.556       temperature=1020.857   |
 | Etotal =761.977    grad(E)=58.060     E(BOND)=208.509    E(ANGL)=382.342    |
 | E(IMPR)=71.547     E(VDW )=16.553     E(CDIH)=43.177     E(NOE )=39.849     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1623.546        E(kin)=823.360       temperature=1026.849   |
 | Etotal =800.186    grad(E)=59.627     E(BOND)=202.867    E(ANGL)=424.215    |
 | E(IMPR)=75.712     E(VDW )=18.079     E(CDIH)=46.868     E(NOE )=32.444     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1585.558        E(kin)=792.319       temperature=988.137    |
 | Etotal =793.238    grad(E)=59.387     E(BOND)=213.835    E(ANGL)=419.433    |
 | E(IMPR)=73.779     E(VDW )=19.550     E(CDIH)=49.146     E(NOE )=17.495     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1559.671        E(kin)=837.492       temperature=1044.474   |
 | Etotal =722.179    grad(E)=56.599     E(BOND)=224.750    E(ANGL)=327.141    |
 | E(IMPR)=69.854     E(VDW )=24.118     E(CDIH)=42.634     E(NOE )=33.682     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1590.473        E(kin)=804.648       temperature=1003.513   |
 | Etotal =785.824    grad(E)=62.619     E(BOND)=244.200    E(ANGL)=369.832    |
 | E(IMPR)=73.346     E(VDW )=27.213     E(CDIH)=44.501     E(NOE )=26.732     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1587.904        E(kin)=781.871       temperature=975.106    |
 | Etotal =806.033    grad(E)=60.909     E(BOND)=255.081    E(ANGL)=368.938    |
 | E(IMPR)=86.107     E(VDW )=24.334     E(CDIH)=41.188     E(NOE )=30.387     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1586.977        E(kin)=823.201       temperature=1026.651   |
 | Etotal =763.776    grad(E)=60.083     E(BOND)=211.367    E(ANGL)=377.651    |
 | E(IMPR)=93.980     E(VDW )=23.523     E(CDIH)=35.524     E(NOE )=21.731     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1616.911        E(kin)=766.838       temperature=956.358    |
 | Etotal =850.073    grad(E)=61.483     E(BOND)=250.208    E(ANGL)=400.810    |
 | E(IMPR)=91.730     E(VDW )=25.420     E(CDIH)=43.192     E(NOE )=38.713     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1608.454        E(kin)=834.650       temperature=1040.929   |
 | Etotal =773.804    grad(E)=60.681     E(BOND)=237.810    E(ANGL)=370.459    |
 | E(IMPR)=72.878     E(VDW )=25.255     E(CDIH)=40.990     E(NOE )=26.413     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1594.855        E(kin)=852.547       temperature=1063.249   |
 | Etotal =742.309    grad(E)=59.166     E(BOND)=213.868    E(ANGL)=374.555    |
 | E(IMPR)=54.823     E(VDW )=26.541     E(CDIH)=39.625     E(NOE )=32.898     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1595.112        E(kin)=819.171       temperature=1021.624   |
 | Etotal =775.942    grad(E)=59.332     E(BOND)=245.153    E(ANGL)=363.899    |
 | E(IMPR)=71.661     E(VDW )=27.682     E(CDIH)=39.283     E(NOE )=28.263     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1609.723        E(kin)=836.995       temperature=1043.853   |
 | Etotal =772.729    grad(E)=57.511     E(BOND)=216.556    E(ANGL)=356.111    |
 | E(IMPR)=91.829     E(VDW )=26.181     E(CDIH)=41.187     E(NOE )=40.864     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1634.280        E(kin)=783.169       temperature=976.725    |
 | Etotal =851.111    grad(E)=60.638     E(BOND)=224.302    E(ANGL)=401.775    |
 | E(IMPR)=117.744    E(VDW )=25.812     E(CDIH)=40.563     E(NOE )=40.915     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1631.661        E(kin)=786.562       temperature=980.956    |
 | Etotal =845.099    grad(E)=60.900     E(BOND)=233.574    E(ANGL)=389.787    |
 | E(IMPR)=130.218    E(VDW )=25.044     E(CDIH)=38.239     E(NOE )=28.237     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1570.855        E(kin)=836.395       temperature=1043.105   |
 | Etotal =734.460    grad(E)=57.863     E(BOND)=201.128    E(ANGL)=348.518    |
 | E(IMPR)=104.857    E(VDW )=24.861     E(CDIH)=32.251     E(NOE )=22.845     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1618.071        E(kin)=787.454       temperature=982.070    |
 | Etotal =830.617    grad(E)=61.399     E(BOND)=243.215    E(ANGL)=362.463    |
 | E(IMPR)=120.622    E(VDW )=24.514     E(CDIH)=40.989     E(NOE )=38.815     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1604.240        E(kin)=815.198       temperature=1016.670   |
 | Etotal =789.042    grad(E)=59.661     E(BOND)=257.698    E(ANGL)=361.000    |
 | E(IMPR)=80.745     E(VDW )=22.896     E(CDIH)=32.192     E(NOE )=34.511     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1548.986        E(kin)=807.481       temperature=1007.045   |
 | Etotal =741.505    grad(E)=56.568     E(BOND)=201.093    E(ANGL)=354.723    |
 | E(IMPR)=101.975    E(VDW )=19.698     E(CDIH)=33.005     E(NOE )=31.011     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1602.656        E(kin)=806.781       temperature=1006.173   |
 | Etotal =795.875    grad(E)=60.424     E(BOND)=255.069    E(ANGL)=357.586    |
 | E(IMPR)=98.016     E(VDW )=18.728     E(CDIH)=35.382     E(NOE )=31.093     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1577.816        E(kin)=795.469       temperature=992.065    |
 | Etotal =782.347    grad(E)=61.371     E(BOND)=237.088    E(ANGL)=374.430    |
 | E(IMPR)=82.108     E(VDW )=17.341     E(CDIH)=28.589     E(NOE )=42.792     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1551.058        E(kin)=831.641       temperature=1037.177   |
 | Etotal =719.417    grad(E)=54.433     E(BOND)=213.402    E(ANGL)=355.992    |
 | E(IMPR)=88.129     E(VDW )=16.514     E(CDIH)=25.652     E(NOE )=19.728     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1565.291        E(kin)=788.694       temperature=983.616    |
 | Etotal =776.597    grad(E)=60.850     E(BOND)=240.933    E(ANGL)=371.000    |
 | E(IMPR)=97.971     E(VDW )=15.833     E(CDIH)=40.178     E(NOE )=10.681     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1570.977        E(kin)=804.711       temperature=1003.591   |
 | Etotal =766.266    grad(E)=58.320     E(BOND)=217.387    E(ANGL)=355.701    |
 | E(IMPR)=89.796     E(VDW )=15.584     E(CDIH)=48.774     E(NOE )=39.024     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1592.357        E(kin)=794.109       temperature=990.369    |
 | Etotal =798.248    grad(E)=58.876     E(BOND)=217.659    E(ANGL)=395.573    |
 | E(IMPR)=88.820     E(VDW )=15.365     E(CDIH)=44.312     E(NOE )=36.519     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1624.041        E(kin)=782.101       temperature=975.394    |
 | Etotal =841.939    grad(E)=59.636     E(BOND)=220.277    E(ANGL)=410.786    |
 | E(IMPR)=108.366    E(VDW )=18.832     E(CDIH)=57.321     E(NOE )=26.358     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1605.926        E(kin)=784.250       temperature=978.074    |
 | Etotal =821.676    grad(E)=62.752     E(BOND)=258.240    E(ANGL)=382.426    |
 | E(IMPR)=81.321     E(VDW )=16.996     E(CDIH)=59.229     E(NOE )=23.465     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1581.758        E(kin)=752.777       temperature=938.822    |
 | Etotal =828.980    grad(E)=59.511     E(BOND)=234.857    E(ANGL)=379.783    |
 | E(IMPR)=95.691     E(VDW )=15.816     E(CDIH)=48.007     E(NOE )=54.827     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1607.647        E(kin)=825.950       temperature=1030.079   |
 | Etotal =781.697    grad(E)=59.719     E(BOND)=223.569    E(ANGL)=376.369    |
 | E(IMPR)=95.592     E(VDW )=15.052     E(CDIH)=41.216     E(NOE )=29.899     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1578.415        E(kin)=780.522       temperature=973.424    |
 | Etotal =797.893    grad(E)=59.401     E(BOND)=244.287    E(ANGL)=380.163    |
 | E(IMPR)=86.595     E(VDW )=14.979     E(CDIH)=43.682     E(NOE )=28.187     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1636.126        E(kin)=808.818       temperature=1008.714   |
 | Etotal =827.308    grad(E)=60.079     E(BOND)=276.189    E(ANGL)=390.308    |
 | E(IMPR)=76.294     E(VDW )=13.415     E(CDIH)=55.342     E(NOE )=15.759     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1626.928        E(kin)=788.226       temperature=983.032    |
 | Etotal =838.702    grad(E)=62.208     E(BOND)=249.539    E(ANGL)=398.339    |
 | E(IMPR)=92.808     E(VDW )=14.349     E(CDIH)=63.998     E(NOE )=19.669     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1603.479        E(kin)=834.223       temperature=1040.397   |
 | Etotal =769.255    grad(E)=57.538     E(BOND)=236.299    E(ANGL)=366.993    |
 | E(IMPR)=76.200     E(VDW )=13.363     E(CDIH)=61.790     E(NOE )=14.610     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1587.486        E(kin)=812.115       temperature=1012.825   |
 | Etotal =775.370    grad(E)=60.984     E(BOND)=218.312    E(ANGL)=368.300    |
 | E(IMPR)=99.650     E(VDW )=14.840     E(CDIH)=56.941     E(NOE )=17.326     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1632.463        E(kin)=849.385       temperature=1059.306   |
 | Etotal =783.078    grad(E)=59.930     E(BOND)=224.903    E(ANGL)=341.834    |
 | E(IMPR)=97.476     E(VDW )=15.792     E(CDIH)=80.162     E(NOE )=22.910     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1630.204        E(kin)=779.792       temperature=972.514    |
 | Etotal =850.412    grad(E)=63.637     E(BOND)=257.785    E(ANGL)=391.909    |
 | E(IMPR)=95.663     E(VDW )=16.417     E(CDIH)=64.365     E(NOE )=24.273     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1647.737        E(kin)=845.576       temperature=1054.556   |
 | Etotal =802.161    grad(E)=61.014     E(BOND)=241.451    E(ANGL)=392.434    |
 | E(IMPR)=78.427     E(VDW )=18.136     E(CDIH)=41.903     E(NOE )=29.810     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1633.944        E(kin)=797.535       temperature=994.641    |
 | Etotal =836.409    grad(E)=64.092     E(BOND)=285.273    E(ANGL)=382.940    |
 | E(IMPR)=68.571     E(VDW )=19.681     E(CDIH)=47.753     E(NOE )=32.191     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1627.265        E(kin)=765.008       temperature=954.076    |
 | Etotal =862.257    grad(E)=61.637     E(BOND)=295.360    E(ANGL)=365.405    |
 | E(IMPR)=72.067     E(VDW )=21.180     E(CDIH)=73.822     E(NOE )=34.423     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1660.558        E(kin)=795.179       temperature=991.703    |
 | Etotal =865.379    grad(E)=63.319     E(BOND)=245.823    E(ANGL)=406.391    |
 | E(IMPR)=85.011     E(VDW )=20.306     E(CDIH)=77.088     E(NOE )=30.759     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1615.228        E(kin)=827.791       temperature=1032.375   |
 | Etotal =787.438    grad(E)=64.545     E(BOND)=276.173    E(ANGL)=337.028    |
 | E(IMPR)=74.856     E(VDW )=18.082     E(CDIH)=47.814     E(NOE )=33.485     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1613.615        E(kin)=812.988       temperature=1013.913   |
 | Etotal =800.628    grad(E)=62.128     E(BOND)=252.689    E(ANGL)=368.755    |
 | E(IMPR)=86.771     E(VDW )=19.357     E(CDIH)=33.223     E(NOE )=39.832     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1630.512        E(kin)=812.434       temperature=1013.222   |
 | Etotal =818.079    grad(E)=61.945     E(BOND)=272.865    E(ANGL)=367.945    |
 | E(IMPR)=87.366     E(VDW )=19.858     E(CDIH)=39.920     E(NOE )=30.125     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1657.771        E(kin)=805.215       temperature=1004.220   |
 | Etotal =852.556    grad(E)=62.506     E(BOND)=219.069    E(ANGL)=428.905    |
 | E(IMPR)=96.788     E(VDW )=21.223     E(CDIH)=55.515     E(NOE )=31.056     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1623.865        E(kin)=784.948       temperature=978.943    |
 | Etotal =838.917    grad(E)=64.852     E(BOND)=251.150    E(ANGL)=423.033    |
 | E(IMPR)=83.212     E(VDW )=20.585     E(CDIH)=50.376     E(NOE )=10.561     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1593.310        E(kin)=818.051       temperature=1020.228   |
 | Etotal =775.259    grad(E)=60.660     E(BOND)=223.598    E(ANGL)=407.698    |
 | E(IMPR)=72.136     E(VDW )=16.491     E(CDIH)=33.332     E(NOE )=22.004     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1639.186        E(kin)=797.942       temperature=995.149    |
 | Etotal =841.244    grad(E)=64.672     E(BOND)=243.473    E(ANGL)=414.552    |
 | E(IMPR)=92.620     E(VDW )=15.083     E(CDIH)=41.008     E(NOE )=34.507     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1642.950        E(kin)=852.613       temperature=1063.331   |
 | Etotal =790.338    grad(E)=59.637     E(BOND)=240.519    E(ANGL)=384.498    |
 | E(IMPR)=62.877     E(VDW )=14.798     E(CDIH)=57.163     E(NOE )=30.482     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1624.625        E(kin)=798.548       temperature=995.905    |
 | Etotal =826.077    grad(E)=64.356     E(BOND)=252.912    E(ANGL)=391.649    |
 | E(IMPR)=81.975     E(VDW )=15.364     E(CDIH)=48.332     E(NOE )=35.845     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1615.057        E(kin)=834.601       temperature=1040.869   |
 | Etotal =780.456    grad(E)=58.815     E(BOND)=222.097    E(ANGL)=376.010    |
 | E(IMPR)=72.993     E(VDW )=16.606     E(CDIH)=51.207     E(NOE )=41.542     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1655.405        E(kin)=817.879       temperature=1020.013   |
 | Etotal =837.527    grad(E)=63.455     E(BOND)=226.816    E(ANGL)=416.254    |
 | E(IMPR)=80.731     E(VDW )=17.000     E(CDIH)=57.682     E(NOE )=39.043     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1663.292        E(kin)=804.753       temperature=1003.643   |
 | Etotal =858.539    grad(E)=66.221     E(BOND)=244.383    E(ANGL)=445.206    |
 | E(IMPR)=72.154     E(VDW )=14.707     E(CDIH)=53.365     E(NOE )=28.724     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1608.257        E(kin)=810.630       temperature=1010.973   |
 | Etotal =797.627    grad(E)=64.301     E(BOND)=253.300    E(ANGL)=364.272    |
 | E(IMPR)=88.583     E(VDW )=17.724     E(CDIH)=33.080     E(NOE )=40.669     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1610.457        E(kin)=839.447       temperature=1046.912   |
 | Etotal =771.010    grad(E)=61.602     E(BOND)=239.480    E(ANGL)=388.656    |
 | E(IMPR)=68.495     E(VDW )=18.258     E(CDIH)=35.847     E(NOE )=20.274     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1617.123        E(kin)=842.289       temperature=1050.456   |
 | Etotal =774.835    grad(E)=59.540     E(BOND)=238.405    E(ANGL)=374.599    |
 | E(IMPR)=86.590     E(VDW )=17.633     E(CDIH)=36.601     E(NOE )=21.007     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1621.190        E(kin)=807.843       temperature=1007.497   |
 | Etotal =813.347    grad(E)=65.396     E(BOND)=239.882    E(ANGL)=395.138    |
 | E(IMPR)=85.416     E(VDW )=19.643     E(CDIH)=42.433     E(NOE )=30.835     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1590.798        E(kin)=828.320       temperature=1033.035   |
 | Etotal =762.478    grad(E)=63.069     E(BOND)=249.094    E(ANGL)=344.522    |
 | E(IMPR)=81.908     E(VDW )=19.582     E(CDIH)=40.544     E(NOE )=26.828     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1596.368        E(kin)=822.513       temperature=1025.793   |
 | Etotal =773.855    grad(E)=65.246     E(BOND)=263.014    E(ANGL)=346.630    |
 | E(IMPR)=77.331     E(VDW )=19.292     E(CDIH)=38.997     E(NOE )=28.589     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1601.159        E(kin)=792.865       temperature=988.818    |
 | Etotal =808.294    grad(E)=63.610     E(BOND)=244.220    E(ANGL)=389.924    |
 | E(IMPR)=91.498     E(VDW )=20.966     E(CDIH)=38.501     E(NOE )=23.184     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1635.044        E(kin)=819.253       temperature=1021.727   |
 | Etotal =815.792    grad(E)=65.799     E(BOND)=264.748    E(ANGL)=380.524    |
 | E(IMPR)=83.812     E(VDW )=19.603     E(CDIH)=50.915     E(NOE )=16.189     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1616.424        E(kin)=775.537       temperature=967.207    |
 | Etotal =840.887    grad(E)=67.994     E(BOND)=268.264    E(ANGL)=413.192    |
 | E(IMPR)=80.767     E(VDW )=19.305     E(CDIH)=45.768     E(NOE )=13.591     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1608.879        E(kin)=769.312       temperature=959.444    |
 | Etotal =839.566    grad(E)=67.384     E(BOND)=293.801    E(ANGL)=385.562    |
 | E(IMPR)=73.053     E(VDW )=19.211     E(CDIH)=38.115     E(NOE )=29.825     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1621.244        E(kin)=800.155       temperature=997.909    |
 | Etotal =821.089    grad(E)=65.246     E(BOND)=273.615    E(ANGL)=375.440    |
 | E(IMPR)=95.240     E(VDW )=18.842     E(CDIH)=33.443     E(NOE )=24.508     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1587.760        E(kin)=816.130       temperature=1017.832   |
 | Etotal =771.630    grad(E)=61.612     E(BOND)=227.910    E(ANGL)=383.356    |
 | E(IMPR)=83.162     E(VDW )=17.121     E(CDIH)=39.371     E(NOE )=20.710     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1602.742        E(kin)=798.148       temperature=995.407    |
 | Etotal =804.594    grad(E)=65.803     E(BOND)=266.709    E(ANGL)=372.683    |
 | E(IMPR)=100.793    E(VDW )=15.294     E(CDIH)=26.153     E(NOE )=22.960     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1623.347        E(kin)=801.387       temperature=999.445    |
 | Etotal =821.960    grad(E)=65.683     E(BOND)=269.466    E(ANGL)=375.060    |
 | E(IMPR)=104.565    E(VDW )=15.566     E(CDIH)=23.151     E(NOE )=34.153     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1593.095        E(kin)=788.200       temperature=983.000    |
 | Etotal =804.894    grad(E)=66.776     E(BOND)=264.844    E(ANGL)=378.976    |
 | E(IMPR)=79.263     E(VDW )=16.136     E(CDIH)=33.122     E(NOE )=32.553     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1604.968        E(kin)=788.091       temperature=982.864    |
 | Etotal =816.877    grad(E)=64.344     E(BOND)=280.266    E(ANGL)=374.522    |
 | E(IMPR)=83.161     E(VDW )=16.655     E(CDIH)=30.370     E(NOE )=31.903     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1607.526        E(kin)=807.824       temperature=1007.473   |
 | Etotal =799.702    grad(E)=65.718     E(BOND)=262.307    E(ANGL)=387.178    |
 | E(IMPR)=75.969     E(VDW )=17.544     E(CDIH)=28.801     E(NOE )=27.901     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1623.592        E(kin)=765.243       temperature=954.369    |
 | Etotal =858.349    grad(E)=66.780     E(BOND)=300.987    E(ANGL)=368.653    |
 | E(IMPR)=112.848    E(VDW )=17.308     E(CDIH)=31.561     E(NOE )=26.992     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1627.980        E(kin)=821.932       temperature=1025.069   |
 | Etotal =806.048    grad(E)=67.661     E(BOND)=283.102    E(ANGL)=388.399    |
 | E(IMPR)=53.420     E(VDW )=16.555     E(CDIH)=30.182     E(NOE )=34.390     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1629.224        E(kin)=784.556       temperature=978.455    |
 | Etotal =844.668    grad(E)=67.033     E(BOND)=284.960    E(ANGL)=384.091    |
 | E(IMPR)=85.099     E(VDW )=17.156     E(CDIH)=33.777     E(NOE )=39.584     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1626.354        E(kin)=828.018       temperature=1032.659   |
 | Etotal =798.335    grad(E)=64.742     E(BOND)=266.219    E(ANGL)=386.963    |
 | E(IMPR)=75.441     E(VDW )=16.989     E(CDIH)=25.558     E(NOE )=27.165     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1623.390        E(kin)=755.956       temperature=942.786    |
 | Etotal =867.434    grad(E)=67.330     E(BOND)=315.597    E(ANGL)=390.507    |
 | E(IMPR)=83.471     E(VDW )=16.545     E(CDIH)=22.636     E(NOE )=38.678     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1625.743        E(kin)=726.868       temperature=906.509    |
 | Etotal =898.875    grad(E)=69.383     E(BOND)=310.796    E(ANGL)=443.153    |
 | E(IMPR)=55.660     E(VDW )=17.140     E(CDIH)=21.815     E(NOE )=50.311     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1620.537        E(kin)=798.517       temperature=995.866    |
 | Etotal =822.020    grad(E)=65.908     E(BOND)=300.205    E(ANGL)=354.576    |
 | E(IMPR)=80.209     E(VDW )=17.519     E(CDIH)=27.784     E(NOE )=41.728     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1642.659        E(kin)=786.168       temperature=980.466    |
 | Etotal =856.490    grad(E)=67.741     E(BOND)=275.789    E(ANGL)=428.625    |
 | E(IMPR)=73.748     E(VDW )=18.449     E(CDIH)=32.444     E(NOE )=27.436     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1600.518        E(kin)=806.249       temperature=1005.509   |
 | Etotal =794.269    grad(E)=64.845     E(BOND)=264.782    E(ANGL)=406.535    |
 | E(IMPR)=57.743     E(VDW )=16.459     E(CDIH)=25.795     E(NOE )=22.954     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1607.634        E(kin)=771.465       temperature=962.128    |
 | Etotal =836.169    grad(E)=67.306     E(BOND)=250.861    E(ANGL)=433.451    |
 | E(IMPR)=79.737     E(VDW )=17.353     E(CDIH)=25.899     E(NOE )=28.869     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1630.528        E(kin)=818.519       temperature=1020.812   |
 | Etotal =812.009    grad(E)=62.014     E(BOND)=256.718    E(ANGL)=389.349    |
 | E(IMPR)=90.122     E(VDW )=18.401     E(CDIH)=29.295     E(NOE )=28.124     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1609.033        E(kin)=786.880       temperature=981.354    |
 | Etotal =822.152    grad(E)=65.135     E(BOND)=264.734    E(ANGL)=399.947    |
 | E(IMPR)=88.438     E(VDW )=20.399     E(CDIH)=27.388     E(NOE )=21.247     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1615.727        E(kin)=813.137       temperature=1014.099   |
 | Etotal =802.590    grad(E)=64.167     E(BOND)=254.623    E(ANGL)=399.506    |
 | E(IMPR)=64.451     E(VDW )=21.624     E(CDIH)=28.474     E(NOE )=33.912     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1637.977        E(kin)=836.067       temperature=1042.696   |
 | Etotal =801.910    grad(E)=63.565     E(BOND)=259.454    E(ANGL)=382.923    |
 | E(IMPR)=84.871     E(VDW )=22.104     E(CDIH)=21.496     E(NOE )=31.062     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1631.581        E(kin)=828.615       temperature=1033.403   |
 | Etotal =802.966    grad(E)=62.517     E(BOND)=263.462    E(ANGL)=373.895    |
 | E(IMPR)=91.007     E(VDW )=20.958     E(CDIH)=27.532     E(NOE )=26.112     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1648.665        E(kin)=851.483       temperature=1061.923   |
 | Etotal =797.181    grad(E)=60.086     E(BOND)=238.836    E(ANGL)=411.958    |
 | E(IMPR)=72.345     E(VDW )=20.886     E(CDIH)=34.022     E(NOE )=19.135     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1629.586        E(kin)=743.207       temperature=926.887    |
 | Etotal =886.379    grad(E)=68.367     E(BOND)=282.369    E(ANGL)=438.958    |
 | E(IMPR)=78.036     E(VDW )=18.131     E(CDIH)=30.454     E(NOE )=38.430     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1632.829        E(kin)=813.538       temperature=1014.600   |
 | Etotal =819.291    grad(E)=63.876     E(BOND)=255.984    E(ANGL)=410.380    |
 | E(IMPR)=84.694     E(VDW )=18.170     E(CDIH)=21.498     E(NOE )=28.565     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1638.270        E(kin)=802.916       temperature=1001.352   |
 | Etotal =835.354    grad(E)=65.080     E(BOND)=228.887    E(ANGL)=446.839    |
 | E(IMPR)=82.822     E(VDW )=17.700     E(CDIH)=21.748     E(NOE )=37.358     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1651.568        E(kin)=828.754       temperature=1033.576   |
 | Etotal =822.814    grad(E)=63.186     E(BOND)=250.672    E(ANGL)=396.800    |
 | E(IMPR)=92.700     E(VDW )=18.447     E(CDIH)=21.810     E(NOE )=42.385     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1645.363        E(kin)=868.247       temperature=1082.829   |
 | Etotal =777.116    grad(E)=63.708     E(BOND)=264.558    E(ANGL)=353.917    |
 | E(IMPR)=74.595     E(VDW )=18.835     E(CDIH)=26.341     E(NOE )=38.870     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1608.192        E(kin)=781.227       temperature=974.304    |
 | Etotal =826.965    grad(E)=65.463     E(BOND)=244.940    E(ANGL)=406.782    |
 | E(IMPR)=84.799     E(VDW )=21.777     E(CDIH)=30.477     E(NOE )=38.188     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1627.162        E(kin)=798.539       temperature=995.894    |
 | Etotal =828.623    grad(E)=66.590     E(BOND)=275.931    E(ANGL)=384.723    |
 | E(IMPR)=82.998     E(VDW )=21.771     E(CDIH)=33.335     E(NOE )=29.865     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1627.042        E(kin)=797.165       temperature=994.180    |
 | Etotal =829.877    grad(E)=63.994     E(BOND)=295.232    E(ANGL)=374.561    |
 | E(IMPR)=91.308     E(VDW )=19.863     E(CDIH)=27.766     E(NOE )=21.146     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1622.193        E(kin)=770.117       temperature=960.448    |
 | Etotal =852.075    grad(E)=69.316     E(BOND)=327.241    E(ANGL)=367.899    |
 | E(IMPR)=83.555     E(VDW )=17.996     E(CDIH)=30.219     E(NOE )=25.165     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1601.321        E(kin)=835.841       temperature=1042.415   |
 | Etotal =765.480    grad(E)=64.123     E(BOND)=256.920    E(ANGL)=363.474    |
 | E(IMPR)=76.338     E(VDW )=15.765     E(CDIH)=32.009     E(NOE )=20.973     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1606.513        E(kin)=793.670       temperature=989.821    |
 | Etotal =812.843    grad(E)=67.868     E(BOND)=295.322    E(ANGL)=382.728    |
 | E(IMPR)=75.941     E(VDW )=15.457     E(CDIH)=30.926     E(NOE )=12.469     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1619.056        E(kin)=829.315       temperature=1034.276   |
 | Etotal =789.741    grad(E)=65.124     E(BOND)=256.523    E(ANGL)=388.683    |
 | E(IMPR)=74.375     E(VDW )=16.135     E(CDIH)=29.446     E(NOE )=24.579     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1599.856        E(kin)=836.198       temperature=1042.860   |
 | Etotal =763.658    grad(E)=64.132     E(BOND)=248.607    E(ANGL)=372.251    |
 | E(IMPR)=73.574     E(VDW )=18.347     E(CDIH)=30.962     E(NOE )=19.916     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1591.215        E(kin)=838.068       temperature=1045.193   |
 | Etotal =753.147    grad(E)=64.371     E(BOND)=237.469    E(ANGL)=373.666    |
 | E(IMPR)=74.355     E(VDW )=19.468     E(CDIH)=29.810     E(NOE )=18.379     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1586.360        E(kin)=789.426       temperature=984.528    |
 | Etotal =796.934    grad(E)=64.421     E(BOND)=253.774    E(ANGL)=404.657    |
 | E(IMPR)=67.031     E(VDW )=21.970     E(CDIH)=28.714     E(NOE )=20.788     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1613.568        E(kin)=814.300       temperature=1015.550   |
 | Etotal =799.269    grad(E)=66.117     E(BOND)=236.420    E(ANGL)=407.756    |
 | E(IMPR)=74.564     E(VDW )=24.505     E(CDIH)=33.232     E(NOE )=22.790     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1620.827        E(kin)=849.606       temperature=1059.581   |
 | Etotal =771.221    grad(E)=64.565     E(BOND)=282.786    E(ANGL)=338.716    |
 | E(IMPR)=74.008     E(VDW )=26.144     E(CDIH)=31.018     E(NOE )=18.548     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1622.358        E(kin)=796.469       temperature=993.312    |
 | Etotal =825.889    grad(E)=65.680     E(BOND)=239.987    E(ANGL)=430.190    |
 | E(IMPR)=79.780     E(VDW )=25.788     E(CDIH)=35.980     E(NOE )=14.164     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1632.900        E(kin)=796.759       temperature=993.674    |
 | Etotal =836.141    grad(E)=64.044     E(BOND)=233.698    E(ANGL)=407.484    |
 | E(IMPR)=97.168     E(VDW )=25.178     E(CDIH)=41.255     E(NOE )=31.358     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1639.441        E(kin)=813.430       temperature=1014.465   |
 | Etotal =826.011    grad(E)=64.954     E(BOND)=265.706    E(ANGL)=381.061    |
 | E(IMPR)=75.777     E(VDW )=22.371     E(CDIH)=47.649     E(NOE )=33.448     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1631.502        E(kin)=824.968       temperature=1028.855   |
 | Etotal =806.534    grad(E)=64.902     E(BOND)=262.614    E(ANGL)=378.763    |
 | E(IMPR)=72.150     E(VDW )=19.189     E(CDIH)=48.639     E(NOE )=25.178     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1649.693        E(kin)=824.968       temperature=1028.854   |
 | Etotal =824.725    grad(E)=63.995     E(BOND)=271.498    E(ANGL)=385.997    |
 | E(IMPR)=86.000     E(VDW )=18.798     E(CDIH)=38.602     E(NOE )=23.831     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1640.789        E(kin)=864.243       temperature=1077.836   |
 | Etotal =776.546    grad(E)=63.331     E(BOND)=231.439    E(ANGL)=372.853    |
 | E(IMPR)=75.904     E(VDW )=17.582     E(CDIH)=41.841     E(NOE )=36.927     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1629.675        E(kin)=795.518       temperature=992.127    |
 | Etotal =834.157    grad(E)=66.991     E(BOND)=250.961    E(ANGL)=416.590    |
 | E(IMPR)=79.443     E(VDW )=16.327     E(CDIH)=39.382     E(NOE )=31.455     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1628.982        E(kin)=801.645       temperature=999.767    |
 | Etotal =827.337    grad(E)=67.231     E(BOND)=260.857    E(ANGL)=390.209    |
 | E(IMPR)=94.062     E(VDW )=15.139     E(CDIH)=36.061     E(NOE )=31.008     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1606.573        E(kin)=801.947       temperature=1000.144   |
 | Etotal =804.626    grad(E)=62.329     E(BOND)=229.436    E(ANGL)=406.311    |
 | E(IMPR)=94.001     E(VDW )=14.915     E(CDIH)=31.887     E(NOE )=28.077     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1613.732        E(kin)=831.556       temperature=1037.070   |
 | Etotal =782.176    grad(E)=67.242     E(BOND)=254.020    E(ANGL)=383.189    |
 | E(IMPR)=76.820     E(VDW )=14.894     E(CDIH)=32.064     E(NOE )=21.189     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1631.871        E(kin)=777.784       temperature=970.009    |
 | Etotal =854.087    grad(E)=66.538     E(BOND)=271.319    E(ANGL)=408.320    |
 | E(IMPR)=91.650     E(VDW )=15.981     E(CDIH)=37.365     E(NOE )=29.452     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1669.330        E(kin)=791.029       temperature=986.527    |
 | Etotal =878.301    grad(E)=69.544     E(BOND)=311.315    E(ANGL)=394.855    |
 | E(IMPR)=82.612     E(VDW )=15.740     E(CDIH)=42.691     E(NOE )=31.088     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1659.540        E(kin)=817.710       temperature=1019.802   |
 | Etotal =841.830    grad(E)=65.873     E(BOND)=275.199    E(ANGL)=410.022    |
 | E(IMPR)=75.608     E(VDW )=15.616     E(CDIH)=38.630     E(NOE )=26.755     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1627.748        E(kin)=800.304       temperature=998.094    |
 | Etotal =827.445    grad(E)=68.451     E(BOND)=270.291    E(ANGL)=395.013    |
 | E(IMPR)=79.987     E(VDW )=16.317     E(CDIH)=37.700     E(NOE )=28.135     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1613.810        E(kin)=792.158       temperature=987.936    |
 | Etotal =821.652    grad(E)=66.414     E(BOND)=289.882    E(ANGL)=362.496    |
 | E(IMPR)=82.859     E(VDW )=18.285     E(CDIH)=39.688     E(NOE )=28.442     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1601.788        E(kin)=820.416       temperature=1023.178   |
 | Etotal =781.371    grad(E)=64.535     E(BOND)=269.537    E(ANGL)=341.476    |
 | E(IMPR)=81.678     E(VDW )=19.272     E(CDIH)=31.701     E(NOE )=37.707     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1631.065        E(kin)=770.113       temperature=960.443    |
 | Etotal =860.952    grad(E)=66.996     E(BOND)=306.499    E(ANGL)=389.979    |
 | E(IMPR)=87.531     E(VDW )=22.463     E(CDIH)=25.769     E(NOE )=28.710     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1644.687        E(kin)=753.594       temperature=939.841    |
 | Etotal =891.092    grad(E)=72.272     E(BOND)=313.242    E(ANGL)=410.085    |
 | E(IMPR)=76.950     E(VDW )=23.835     E(CDIH)=36.768     E(NOE )=30.212     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1630.018        E(kin)=814.265       temperature=1015.506   |
 | Etotal =815.753    grad(E)=69.015     E(BOND)=281.691    E(ANGL)=375.339    |
 | E(IMPR)=68.005     E(VDW )=23.212     E(CDIH)=33.496     E(NOE )=34.010     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1629.894        E(kin)=831.150       temperature=1036.564   |
 | Etotal =798.745    grad(E)=65.033     E(BOND)=268.370    E(ANGL)=355.890    |
 | E(IMPR)=84.398     E(VDW )=26.793     E(CDIH)=28.574     E(NOE )=34.720     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1631.952        E(kin)=843.832       temperature=1052.381   |
 | Etotal =788.120    grad(E)=65.339     E(BOND)=222.503    E(ANGL)=399.455    |
 | E(IMPR)=88.155     E(VDW )=26.568     E(CDIH)=36.374     E(NOE )=15.065     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1634.745        E(kin)=769.448       temperature=959.613    |
 | Etotal =865.297    grad(E)=70.237     E(BOND)=303.148    E(ANGL)=396.561    |
 | E(IMPR)=83.349     E(VDW )=27.960     E(CDIH)=38.617     E(NOE )=15.662     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1640.265        E(kin)=784.710       temperature=978.647    |
 | Etotal =855.555    grad(E)=67.718     E(BOND)=272.335    E(ANGL)=417.464    |
 | E(IMPR)=80.949     E(VDW )=26.535     E(CDIH)=34.648     E(NOE )=23.623     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1624.836        E(kin)=841.924       temperature=1050.001   |
 | Etotal =782.912    grad(E)=67.612     E(BOND)=291.693    E(ANGL)=327.670    |
 | E(IMPR)=82.286     E(VDW )=26.419     E(CDIH)=33.670     E(NOE )=21.173     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1622.542        E(kin)=774.455       temperature=965.857    |
 | Etotal =848.088    grad(E)=67.056     E(BOND)=283.374    E(ANGL)=389.388    |
 | E(IMPR)=98.764     E(VDW )=24.857     E(CDIH)=32.270     E(NOE )=19.435     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1635.074        E(kin)=783.251       temperature=976.828    |
 | Etotal =851.822    grad(E)=70.632     E(BOND)=306.368    E(ANGL)=387.475    |
 | E(IMPR)=79.719     E(VDW )=24.036     E(CDIH)=38.379     E(NOE )=15.846     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1622.168        E(kin)=849.621       temperature=1059.601   |
 | Etotal =772.547    grad(E)=64.685     E(BOND)=271.131    E(ANGL)=339.873    |
 | E(IMPR)=81.140     E(VDW )=23.870     E(CDIH)=38.938     E(NOE )=17.595     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1591.318        E(kin)=791.514       temperature=987.133    |
 | Etotal =799.804    grad(E)=70.487     E(BOND)=292.675    E(ANGL)=349.836    |
 | E(IMPR)=82.025     E(VDW )=21.546     E(CDIH)=32.688     E(NOE )=21.034     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1612.155        E(kin)=773.323       temperature=964.446    |
 | Etotal =838.832    grad(E)=68.302     E(BOND)=302.311    E(ANGL)=379.443    |
 | E(IMPR)=83.793     E(VDW )=19.217     E(CDIH)=34.017     E(NOE )=20.051     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1618.537        E(kin)=824.810       temperature=1028.657   |
 | Etotal =793.727    grad(E)=67.524     E(BOND)=252.099    E(ANGL)=373.944    |
 | E(IMPR)=81.595     E(VDW )=16.266     E(CDIH)=41.532     E(NOE )=28.291     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1612.577        E(kin)=850.988       temperature=1061.306   |
 | Etotal =761.589    grad(E)=64.262     E(BOND)=242.938    E(ANGL)=360.149    |
 | E(IMPR)=89.894     E(VDW )=15.061     E(CDIH)=36.026     E(NOE )=17.521     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1639.351        E(kin)=824.149       temperature=1027.832   |
 | Etotal =815.202    grad(E)=65.525     E(BOND)=276.163    E(ANGL)=352.268    |
 | E(IMPR)=85.125     E(VDW )=15.770     E(CDIH)=44.970     E(NOE )=40.907     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1603.978        E(kin)=783.888       temperature=977.622    |
 | Etotal =820.089    grad(E)=67.564     E(BOND)=282.474    E(ANGL)=366.400    |
 | E(IMPR)=75.761     E(VDW )=17.159     E(CDIH)=43.325     E(NOE )=34.970     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1636.878        E(kin)=747.380       temperature=932.092    |
 | Etotal =889.498    grad(E)=70.534     E(BOND)=288.652    E(ANGL)=409.545    |
 | E(IMPR)=107.401    E(VDW )=17.124     E(CDIH)=37.658     E(NOE )=29.117     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1644.854        E(kin)=802.672       temperature=1001.048   |
 | Etotal =842.182    grad(E)=71.617     E(BOND)=293.265    E(ANGL)=409.061    |
 | E(IMPR)=60.360     E(VDW )=17.207     E(CDIH)=33.786     E(NOE )=28.504     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1623.074        E(kin)=801.156       temperature=999.158    |
 | Etotal =821.918    grad(E)=65.752     E(BOND)=272.058    E(ANGL)=396.990    |
 | E(IMPR)=75.307     E(VDW )=16.267     E(CDIH)=31.331     E(NOE )=29.965     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1627.018        E(kin)=802.790       temperature=1001.195   |
 | Etotal =824.228    grad(E)=67.783     E(BOND)=270.575    E(ANGL)=378.410    |
 | E(IMPR)=93.833     E(VDW )=13.282     E(CDIH)=32.320     E(NOE )=35.809     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1595.959        E(kin)=839.215       temperature=1046.623   |
 | Etotal =756.744    grad(E)=62.638     E(BOND)=233.984    E(ANGL)=373.066    |
 | E(IMPR)=81.611     E(VDW )=12.758     E(CDIH)=25.047     E(NOE )=30.278     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1586.914        E(kin)=788.562       temperature=983.451    |
 | Etotal =798.352    grad(E)=70.735     E(BOND)=308.560    E(ANGL)=347.856    |
 | E(IMPR)=81.234     E(VDW )=12.418     E(CDIH)=25.550     E(NOE )=22.734     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1600.689        E(kin)=799.331       temperature=996.881    |
 | Etotal =801.358    grad(E)=67.406     E(BOND)=278.916    E(ANGL)=363.436    |
 | E(IMPR)=89.786     E(VDW )=13.958     E(CDIH)=27.375     E(NOE )=27.887     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1617.213        E(kin)=786.365       temperature=980.711    |
 | Etotal =830.848    grad(E)=69.728     E(BOND)=318.412    E(ANGL)=377.054    |
 | E(IMPR)=60.664     E(VDW )=14.467     E(CDIH)=25.995     E(NOE )=34.255     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1606.261        E(kin)=776.276       temperature=968.129    |
 | Etotal =829.985    grad(E)=69.950     E(BOND)=283.182    E(ANGL)=384.215    |
 | E(IMPR)=96.521     E(VDW )=13.587     E(CDIH)=22.819     E(NOE )=29.660     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1644.051        E(kin)=799.793       temperature=997.457    |
 | Etotal =844.258    grad(E)=71.297     E(BOND)=273.797    E(ANGL)=385.810    |
 | E(IMPR)=115.114    E(VDW )=13.861     E(CDIH)=27.635     E(NOE )=28.041     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1629.363        E(kin)=864.306       temperature=1077.914   |
 | Etotal =765.057    grad(E)=66.063     E(BOND)=284.764    E(ANGL)=345.588    |
 | E(IMPR)=66.674     E(VDW )=13.759     E(CDIH)=27.522     E(NOE )=26.749     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1616.659        E(kin)=770.571       temperature=961.014    |
 | Etotal =846.088    grad(E)=68.873     E(BOND)=293.755    E(ANGL)=397.658    |
 | E(IMPR)=71.200     E(VDW )=15.722     E(CDIH)=36.277     E(NOE )=31.477     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1632.082        E(kin)=842.202       temperature=1050.347   |
 | Etotal =789.880    grad(E)=67.374     E(BOND)=281.973    E(ANGL)=359.561    |
 | E(IMPR)=64.510     E(VDW )=18.018     E(CDIH)=33.634     E(NOE )=32.185     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1604.676        E(kin)=789.534       temperature=984.663    |
 | Etotal =815.142    grad(E)=68.652     E(BOND)=274.648    E(ANGL)=392.810    |
 | E(IMPR)=73.673     E(VDW )=17.277     E(CDIH)=30.034     E(NOE )=26.700     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1612.643        E(kin)=788.842       temperature=983.800    |
 | Etotal =823.801    grad(E)=68.478     E(BOND)=265.726    E(ANGL)=391.602    |
 | E(IMPR)=88.958     E(VDW )=17.735     E(CDIH)=35.980     E(NOE )=23.799     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1618.747        E(kin)=817.149       temperature=1019.103   |
 | Etotal =801.598    grad(E)=64.921     E(BOND)=268.029    E(ANGL)=385.152    |
 | E(IMPR)=77.561     E(VDW )=18.893     E(CDIH)=32.921     E(NOE )=19.042     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1613.136        E(kin)=788.952       temperature=983.938    |
 | Etotal =824.183    grad(E)=71.961     E(BOND)=302.177    E(ANGL)=379.352    |
 | E(IMPR)=75.109     E(VDW )=17.529     E(CDIH)=24.312     E(NOE )=25.704     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1626.392        E(kin)=794.344       temperature=990.662    |
 | Etotal =832.048    grad(E)=69.738     E(BOND)=297.449    E(ANGL)=398.148    |
 | E(IMPR)=73.399     E(VDW )=14.997     E(CDIH)=23.790     E(NOE )=24.266     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1612.730        E(kin)=805.610       temperature=1004.712   |
 | Etotal =807.120    grad(E)=66.980     E(BOND)=299.494    E(ANGL)=354.235    |
 | E(IMPR)=84.672     E(VDW )=14.834     E(CDIH)=24.084     E(NOE )=29.802     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1615.471        E(kin)=827.749       temperature=1032.323   |
 | Etotal =787.722    grad(E)=66.962     E(BOND)=294.076    E(ANGL)=352.425    |
 | E(IMPR)=68.172     E(VDW )=15.001     E(CDIH)=31.882     E(NOE )=26.167     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1634.274        E(kin)=815.725       temperature=1017.327   |
 | Etotal =818.549    grad(E)=70.480     E(BOND)=286.225    E(ANGL)=378.922    |
 | E(IMPR)=68.937     E(VDW )=15.381     E(CDIH)=43.365     E(NOE )=25.719     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1635.153        E(kin)=825.836       temperature=1029.937   |
 | Etotal =809.318    grad(E)=65.815     E(BOND)=297.381    E(ANGL)=353.345    |
 | E(IMPR)=75.304     E(VDW )=14.917     E(CDIH)=43.720     E(NOE )=24.651     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1612.077        E(kin)=734.722       temperature=916.305    |
 | Etotal =877.354    grad(E)=72.056     E(BOND)=348.055    E(ANGL)=378.663    |
 | E(IMPR)=78.894     E(VDW )=14.681     E(CDIH)=32.933     E(NOE )=24.128     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1629.663        E(kin)=750.657       temperature=936.178    |
 | Etotal =879.006    grad(E)=71.661     E(BOND)=320.125    E(ANGL)=394.235    |
 | E(IMPR)=95.038     E(VDW )=15.663     E(CDIH)=30.205     E(NOE )=23.739     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1624.029        E(kin)=817.504       temperature=1019.546   |
 | Etotal =806.525    grad(E)=66.942     E(BOND)=277.444    E(ANGL)=385.799    |
 | E(IMPR)=86.983     E(VDW )=15.677     E(CDIH)=32.062     E(NOE )=8.560      |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1602.772        E(kin)=825.809       temperature=1029.903   |
 | Etotal =776.964    grad(E)=68.962     E(BOND)=270.208    E(ANGL)=348.447    |
 | E(IMPR)=90.235     E(VDW )=15.296     E(CDIH)=24.938     E(NOE )=27.840     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1593.486        E(kin)=763.815       temperature=952.588    |
 | Etotal =829.671    grad(E)=71.159     E(BOND)=298.656    E(ANGL)=383.994    |
 | E(IMPR)=79.680     E(VDW )=15.314     E(CDIH)=23.900     E(NOE )=28.128     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1603.985        E(kin)=757.929       temperature=945.247    |
 | Etotal =846.056    grad(E)=70.334     E(BOND)=299.077    E(ANGL)=393.504    |
 | E(IMPR)=86.201     E(VDW )=16.202     E(CDIH)=30.030     E(NOE )=21.042     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1590.716        E(kin)=851.250       temperature=1061.632   |
 | Etotal =739.466    grad(E)=63.835     E(BOND)=240.540    E(ANGL)=355.042    |
 | E(IMPR)=79.195     E(VDW )=16.821     E(CDIH)=28.634     E(NOE )=19.234     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1594.038        E(kin)=827.370       temperature=1031.850   |
 | Etotal =766.668    grad(E)=66.948     E(BOND)=245.678    E(ANGL)=370.380    |
 | E(IMPR)=81.378     E(VDW )=17.995     E(CDIH)=25.414     E(NOE )=25.823     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1628.240        E(kin)=777.725       temperature=969.935    |
 | Etotal =850.515    grad(E)=69.940     E(BOND)=256.047    E(ANGL)=436.610    |
 | E(IMPR)=96.504     E(VDW )=18.095     E(CDIH)=24.056     E(NOE )=19.204     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1616.745        E(kin)=787.668       temperature=982.336    |
 | Etotal =829.077    grad(E)=70.732     E(BOND)=289.817    E(ANGL)=403.265    |
 | E(IMPR)=61.717     E(VDW )=20.250     E(CDIH)=30.160     E(NOE )=23.868     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1661.606        E(kin)=832.438       temperature=1038.171   |
 | Etotal =829.168    grad(E)=70.518     E(BOND)=283.447    E(ANGL)=383.654    |
 | E(IMPR)=91.167     E(VDW )=20.824     E(CDIH)=27.325     E(NOE )=22.751     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1636.834        E(kin)=777.317       temperature=969.427    |
 | Etotal =859.517    grad(E)=70.801     E(BOND)=293.665    E(ANGL)=407.772    |
 | E(IMPR)=75.796     E(VDW )=21.330     E(CDIH)=28.306     E(NOE )=32.647     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1620.566        E(kin)=817.197       temperature=1019.163   |
 | Etotal =803.368    grad(E)=67.331     E(BOND)=285.789    E(ANGL)=368.261    |
 | E(IMPR)=77.216     E(VDW )=21.769     E(CDIH)=32.864     E(NOE )=17.469     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1630.792        E(kin)=819.124       temperature=1021.567   |
 | Etotal =811.668    grad(E)=70.189     E(BOND)=301.874    E(ANGL)=373.111    |
 | E(IMPR)=62.384     E(VDW )=22.037     E(CDIH)=35.136     E(NOE )=17.125     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1632.740        E(kin)=751.604       temperature=937.359    |
 | Etotal =881.135    grad(E)=69.632     E(BOND)=297.829    E(ANGL)=412.202    |
 | E(IMPR)=99.414     E(VDW )=21.902     E(CDIH)=27.843     E(NOE )=21.946     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1630.201        E(kin)=827.584       temperature=1032.117   |
 | Etotal =802.617    grad(E)=68.181     E(BOND)=254.899    E(ANGL)=386.020    |
 | E(IMPR)=90.847     E(VDW )=21.287     E(CDIH)=34.294     E(NOE )=15.270     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1614.710        E(kin)=836.438       temperature=1043.160   |
 | Etotal =778.272    grad(E)=64.666     E(BOND)=235.833    E(ANGL)=374.801    |
 | E(IMPR)=91.675     E(VDW )=18.605     E(CDIH)=33.472     E(NOE )=23.885     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1605.753        E(kin)=789.874       temperature=985.087    |
 | Etotal =815.879    grad(E)=67.783     E(BOND)=273.889    E(ANGL)=395.381    |
 | E(IMPR)=82.022     E(VDW )=19.790     E(CDIH)=25.768     E(NOE )=19.029     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1595.588        E(kin)=794.065       temperature=990.314    |
 | Etotal =801.523    grad(E)=67.305     E(BOND)=312.518    E(ANGL)=349.451    |
 | E(IMPR)=68.142     E(VDW )=19.386     E(CDIH)=29.171     E(NOE )=22.855     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1611.723        E(kin)=792.113       temperature=987.879    |
 | Etotal =819.611    grad(E)=69.808     E(BOND)=291.178    E(ANGL)=397.610    |
 | E(IMPR)=63.064     E(VDW )=18.722     E(CDIH)=29.429     E(NOE )=19.609     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1611.626        E(kin)=790.684       temperature=986.098    |
 | Etotal =820.942    grad(E)=70.529     E(BOND)=295.331    E(ANGL)=388.227    |
 | E(IMPR)=62.843     E(VDW )=18.651     E(CDIH)=29.015     E(NOE )=26.874     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1630.670        E(kin)=781.321       temperature=974.420    |
 | Etotal =849.350    grad(E)=67.859     E(BOND)=262.483    E(ANGL)=415.672    |
 | E(IMPR)=84.765     E(VDW )=18.828     E(CDIH)=36.564     E(NOE )=31.038     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1620.789        E(kin)=793.265       temperature=989.316    |
 | Etotal =827.524    grad(E)=70.382     E(BOND)=282.245    E(ANGL)=392.059    |
 | E(IMPR)=70.401     E(VDW )=20.356     E(CDIH)=38.129     E(NOE )=24.334     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1638.739        E(kin)=801.305       temperature=999.343    |
 | Etotal =837.434    grad(E)=70.041     E(BOND)=276.799    E(ANGL)=407.346    |
 | E(IMPR)=81.374     E(VDW )=19.707     E(CDIH)=40.412     E(NOE )=11.796     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1638.227        E(kin)=752.429       temperature=938.387    |
 | Etotal =885.799    grad(E)=71.813     E(BOND)=311.492    E(ANGL)=406.795    |
 | E(IMPR)=98.280     E(VDW )=20.119     E(CDIH)=30.633     E(NOE )=18.481     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1631.545        E(kin)=814.358       temperature=1015.622   |
 | Etotal =817.187    grad(E)=67.487     E(BOND)=258.674    E(ANGL)=403.100    |
 | E(IMPR)=83.434     E(VDW )=18.105     E(CDIH)=26.996     E(NOE )=26.877     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1607.719        E(kin)=810.149       temperature=1010.373   |
 | Etotal =797.570    grad(E)=68.152     E(BOND)=279.878    E(ANGL)=385.980    |
 | E(IMPR)=74.760     E(VDW )=15.623     E(CDIH)=26.660     E(NOE )=14.668     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1619.020        E(kin)=804.611       temperature=1003.467   |
 | Etotal =814.408    grad(E)=69.993     E(BOND)=308.840    E(ANGL)=382.285    |
 | E(IMPR)=67.011     E(VDW )=14.141     E(CDIH)=26.102     E(NOE )=16.030     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1599.873        E(kin)=808.270       temperature=1008.030   |
 | Etotal =791.602    grad(E)=67.235     E(BOND)=292.284    E(ANGL)=373.485    |
 | E(IMPR)=62.618     E(VDW )=14.801     E(CDIH)=31.078     E(NOE )=17.336     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1605.687        E(kin)=852.171       temperature=1062.780   |
 | Etotal =753.517    grad(E)=63.513     E(BOND)=240.965    E(ANGL)=368.660    |
 | E(IMPR)=79.062     E(VDW )=15.098     E(CDIH)=32.293     E(NOE )=17.441     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1580.933        E(kin)=789.817       temperature=985.016    |
 | Etotal =791.116    grad(E)=67.572     E(BOND)=250.471    E(ANGL)=383.838    |
 | E(IMPR)=93.034     E(VDW )=14.348     E(CDIH)=30.128     E(NOE )=19.297     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1615.728        E(kin)=810.954       temperature=1011.377   |
 | Etotal =804.774    grad(E)=69.282     E(BOND)=266.563    E(ANGL)=379.067    |
 | E(IMPR)=93.935     E(VDW )=14.123     E(CDIH)=27.052     E(NOE )=24.033     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1608.186        E(kin)=783.339       temperature=976.937    |
 | Etotal =824.847    grad(E)=69.408     E(BOND)=304.672    E(ANGL)=398.602    |
 | E(IMPR)=65.382     E(VDW )=14.914     E(CDIH)=22.707     E(NOE )=18.571     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1613.759        E(kin)=798.334       temperature=995.638    |
 | Etotal =815.425    grad(E)=68.813     E(BOND)=292.213    E(ANGL)=379.843    |
 | E(IMPR)=88.956     E(VDW )=15.135     E(CDIH)=23.210     E(NOE )=16.067     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1621.430        E(kin)=797.168       temperature=994.184    |
 | Etotal =824.262    grad(E)=70.208     E(BOND)=313.852    E(ANGL)=386.532    |
 | E(IMPR)=64.904     E(VDW )=14.969     E(CDIH)=28.187     E(NOE )=15.819     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1615.789        E(kin)=792.974       temperature=988.953    |
 | Etotal =822.815    grad(E)=69.196     E(BOND)=293.607    E(ANGL)=385.086    |
 | E(IMPR)=64.731     E(VDW )=17.242     E(CDIH)=28.700     E(NOE )=33.449     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1623.460        E(kin)=799.745       temperature=997.398    |
 | Etotal =823.715    grad(E)=71.461     E(BOND)=313.309    E(ANGL)=383.848    |
 | E(IMPR)=57.345     E(VDW )=16.688     E(CDIH)=30.788     E(NOE )=21.737     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1615.036        E(kin)=789.114       temperature=984.139    |
 | Etotal =825.922    grad(E)=71.690     E(BOND)=305.209    E(ANGL)=367.834    |
 | E(IMPR)=69.950     E(VDW )=17.416     E(CDIH)=36.179     E(NOE )=29.334     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1618.526        E(kin)=856.856       temperature=1068.623   |
 | Etotal =761.670    grad(E)=63.666     E(BOND)=228.015    E(ANGL)=382.993    |
 | E(IMPR)=86.238     E(VDW )=17.837     E(CDIH)=29.163     E(NOE )=17.424     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1601.407        E(kin)=762.880       temperature=951.422    |
 | Etotal =838.527    grad(E)=71.122     E(BOND)=317.048    E(ANGL)=400.027    |
 | E(IMPR)=59.604     E(VDW )=19.602     E(CDIH)=30.517     E(NOE )=11.729     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1620.873        E(kin)=789.823       temperature=985.024    |
 | Etotal =831.050    grad(E)=70.009     E(BOND)=279.286    E(ANGL)=396.293    |
 | E(IMPR)=76.633     E(VDW )=20.720     E(CDIH)=27.476     E(NOE )=30.643     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1610.695        E(kin)=786.916       temperature=981.398    |
 | Etotal =823.780    grad(E)=70.523     E(BOND)=318.378    E(ANGL)=384.476    |
 | E(IMPR)=57.102     E(VDW )=20.766     E(CDIH)=24.267     E(NOE )=18.790     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1611.308        E(kin)=814.834       temperature=1016.216   |
 | Etotal =796.474    grad(E)=68.199     E(BOND)=309.803    E(ANGL)=355.583    |
 | E(IMPR)=66.838     E(VDW )=19.107     E(CDIH)=25.689     E(NOE )=19.455     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1618.435        E(kin)=794.098       temperature=990.355    |
 | Etotal =824.337    grad(E)=72.775     E(BOND)=301.139    E(ANGL)=389.697    |
 | E(IMPR)=62.879     E(VDW )=17.735     E(CDIH)=27.353     E(NOE )=25.534     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1614.863        E(kin)=862.174       temperature=1075.256   |
 | Etotal =752.689    grad(E)=66.711     E(BOND)=247.087    E(ANGL)=371.479    |
 | E(IMPR)=72.039     E(VDW )=18.286     E(CDIH)=26.545     E(NOE )=17.253     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1609.800        E(kin)=792.321       temperature=988.138    |
 | Etotal =817.480    grad(E)=70.722     E(BOND)=264.837    E(ANGL)=408.547    |
 | E(IMPR)=79.848     E(VDW )=19.081     E(CDIH)=23.995     E(NOE )=21.172     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1621.051        E(kin)=850.535       temperature=1060.740   |
 | Etotal =770.516    grad(E)=68.277     E(BOND)=254.293    E(ANGL)=369.493    |
 | E(IMPR)=75.210     E(VDW )=19.640     E(CDIH)=27.763     E(NOE )=24.117     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1633.060        E(kin)=779.534       temperature=972.192    |
 | Etotal =853.526    grad(E)=72.917     E(BOND)=281.664    E(ANGL)=422.087    |
 | E(IMPR)=80.641     E(VDW )=17.909     E(CDIH)=25.701     E(NOE )=25.524     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1611.513        E(kin)=823.921       temperature=1027.548   |
 | Etotal =787.592    grad(E)=67.775     E(BOND)=256.733    E(ANGL)=391.674    |
 | E(IMPR)=80.671     E(VDW )=17.532     E(CDIH)=27.835     E(NOE )=13.146     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1608.709        E(kin)=757.547       temperature=944.771    |
 | Etotal =851.162    grad(E)=71.929     E(BOND)=311.356    E(ANGL)=395.410    |
 | E(IMPR)=77.833     E(VDW )=15.922     E(CDIH)=21.914     E(NOE )=28.728     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1593.724        E(kin)=817.626       temperature=1019.698   |
 | Etotal =776.098    grad(E)=68.770     E(BOND)=251.937    E(ANGL)=364.585    |
 | E(IMPR)=93.213     E(VDW )=15.604     E(CDIH)=23.318     E(NOE )=27.441     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1615.632        E(kin)=780.875       temperature=973.864    |
 | Etotal =834.757    grad(E)=70.161     E(BOND)=284.921    E(ANGL)=388.961    |
 | E(IMPR)=89.775     E(VDW )=14.614     E(CDIH)=33.204     E(NOE )=23.281     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1615.379        E(kin)=813.605       temperature=1014.683   |
 | Etotal =801.775    grad(E)=69.855     E(BOND)=294.662    E(ANGL)=347.138    |
 | E(IMPR)=67.408     E(VDW )=15.964     E(CDIH)=34.898     E(NOE )=41.706     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1611.377        E(kin)=824.234       temperature=1027.939   |
 | Etotal =787.143    grad(E)=68.926     E(BOND)=266.346    E(ANGL)=347.953    |
 | E(IMPR)=85.636     E(VDW )=16.791     E(CDIH)=29.676     E(NOE )=40.741     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1614.183        E(kin)=791.409       temperature=987.002    |
 | Etotal =822.773    grad(E)=72.979     E(BOND)=303.830    E(ANGL)=365.614    |
 | E(IMPR)=74.573     E(VDW )=18.333     E(CDIH)=29.854     E(NOE )=30.570     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1615.962        E(kin)=808.702       temperature=1008.568   |
 | Etotal =807.260    grad(E)=68.075     E(BOND)=275.174    E(ANGL)=381.716    |
 | E(IMPR)=80.448     E(VDW )=20.031     E(CDIH)=25.032     E(NOE )=24.860     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1617.598        E(kin)=788.310       temperature=983.137    |
 | Etotal =829.288    grad(E)=70.479     E(BOND)=307.793    E(ANGL)=376.974    |
 | E(IMPR)=69.541     E(VDW )=18.990     E(CDIH)=23.471     E(NOE )=32.519     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1629.491        E(kin)=832.064       temperature=1037.705   |
 | Etotal =797.426    grad(E)=67.934     E(BOND)=253.010    E(ANGL)=394.607    |
 | E(IMPR)=78.255     E(VDW )=19.154     E(CDIH)=28.309     E(NOE )=24.091     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1641.469        E(kin)=814.672       temperature=1016.014   |
 | Etotal =826.797    grad(E)=70.469     E(BOND)=267.418    E(ANGL)=404.969    |
 | E(IMPR)=62.949     E(VDW )=19.534     E(CDIH)=27.795     E(NOE )=44.133     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1611.348        E(kin)=841.115       temperature=1048.992   |
 | Etotal =770.233    grad(E)=66.355     E(BOND)=290.548    E(ANGL)=336.244    |
 | E(IMPR)=70.435     E(VDW )=19.895     E(CDIH)=23.589     E(NOE )=29.522     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1629.441        E(kin)=780.932       temperature=973.936    |
 | Etotal =848.508    grad(E)=69.731     E(BOND)=312.476    E(ANGL)=368.757    |
 | E(IMPR)=92.135     E(VDW )=18.387     E(CDIH)=31.080     E(NOE )=25.674     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1612.688        E(kin)=831.324       temperature=1036.782   |
 | Etotal =781.364    grad(E)=66.550     E(BOND)=277.154    E(ANGL)=342.514    |
 | E(IMPR)=86.276     E(VDW )=17.397     E(CDIH)=29.025     E(NOE )=28.997     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1608.789        E(kin)=784.342       temperature=978.188    |
 | Etotal =824.447    grad(E)=70.151     E(BOND)=256.621    E(ANGL)=413.930    |
 | E(IMPR)=74.755     E(VDW )=16.052     E(CDIH)=28.481     E(NOE )=34.608     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1622.319        E(kin)=787.673       temperature=982.342    |
 | Etotal =834.646    grad(E)=70.921     E(BOND)=298.513    E(ANGL)=393.890    |
 | E(IMPR)=77.376     E(VDW )=15.019     E(CDIH)=30.356     E(NOE )=19.491     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1616.831        E(kin)=790.594       temperature=985.985    |
 | Etotal =826.237    grad(E)=69.217     E(BOND)=289.967    E(ANGL)=388.268    |
 | E(IMPR)=83.180     E(VDW )=15.169     E(CDIH)=31.719     E(NOE )=17.935     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1610.025        E(kin)=797.018       temperature=993.997    |
 | Etotal =813.007    grad(E)=67.586     E(BOND)=279.659    E(ANGL)=385.453    |
 | E(IMPR)=87.892     E(VDW )=14.418     E(CDIH)=29.702     E(NOE )=15.884     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2829.391        E(kin)=806.196       temperature=1005.444   |
 | Etotal =2023.195   grad(E)=161.044    E(BOND)=310.519    E(ANGL)=879.955    |
 | E(IMPR)=761.416    E(VDW )=14.607     E(CDIH)=26.300     E(NOE )=30.398     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1837.106        E(kin)=882.242       temperature=1100.284   |
 | Etotal =954.864    grad(E)=105.824    E(BOND)=317.250    E(ANGL)=404.905    |
 | E(IMPR)=152.437    E(VDW )=14.106     E(CDIH)=27.205     E(NOE )=38.961     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1749.484        E(kin)=833.369       temperature=1039.331   |
 | Etotal =916.115    grad(E)=106.026    E(BOND)=283.247    E(ANGL)=403.573    |
 | E(IMPR)=163.564    E(VDW )=13.900     E(CDIH)=31.136     E(NOE )=20.695     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1754.375        E(kin)=820.013       temperature=1022.675   |
 | Etotal =934.362    grad(E)=107.446    E(BOND)=286.249    E(ANGL)=422.835    |
 | E(IMPR)=142.689    E(VDW )=13.449     E(CDIH)=30.749     E(NOE )=38.392     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1781.763        E(kin)=864.541       temperature=1078.208   |
 | Etotal =917.222    grad(E)=109.608    E(BOND)=272.744    E(ANGL)=377.329    |
 | E(IMPR)=177.773    E(VDW )=15.229     E(CDIH)=35.765     E(NOE )=38.382     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1750.049        E(kin)=766.203       temperature=955.566    |
 | Etotal =983.847    grad(E)=114.231    E(BOND)=321.304    E(ANGL)=405.029    |
 | E(IMPR)=184.188    E(VDW )=13.455     E(CDIH)=31.061     E(NOE )=28.810     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1756.257        E(kin)=811.915       temperature=1012.575   |
 | Etotal =944.342    grad(E)=107.211    E(BOND)=292.995    E(ANGL)=425.518    |
 | E(IMPR)=150.311    E(VDW )=14.306     E(CDIH)=32.104     E(NOE )=29.108     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1736.075        E(kin)=794.587       temperature=990.965    |
 | Etotal =941.488    grad(E)=107.222    E(BOND)=303.260    E(ANGL)=420.788    |
 | E(IMPR)=150.679    E(VDW )=15.768     E(CDIH)=30.056     E(NOE )=20.935     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1754.090        E(kin)=815.437       temperature=1016.968   |
 | Etotal =938.652    grad(E)=104.345    E(BOND)=253.005    E(ANGL)=461.180    |
 | E(IMPR)=157.562    E(VDW )=15.267     E(CDIH)=25.094     E(NOE )=26.543     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1745.496        E(kin)=814.304       temperature=1015.554   |
 | Etotal =931.193    grad(E)=107.570    E(BOND)=297.266    E(ANGL)=415.978    |
 | E(IMPR)=144.677    E(VDW )=16.049     E(CDIH)=29.797     E(NOE )=27.424     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1750.271        E(kin)=766.290       temperature=955.674    |
 | Etotal =983.981    grad(E)=106.955    E(BOND)=334.587    E(ANGL)=400.344    |
 | E(IMPR)=174.575    E(VDW )=17.120     E(CDIH)=31.849     E(NOE )=25.506     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1736.564        E(kin)=800.118       temperature=997.862    |
 | Etotal =936.446    grad(E)=106.030    E(BOND)=294.780    E(ANGL)=422.597    |
 | E(IMPR)=154.124    E(VDW )=16.409     E(CDIH)=32.075     E(NOE )=16.461     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1724.224        E(kin)=789.465       temperature=984.577    |
 | Etotal =934.758    grad(E)=103.132    E(BOND)=306.283    E(ANGL)=424.953    |
 | E(IMPR)=137.185    E(VDW )=17.036     E(CDIH)=24.333     E(NOE )=24.969     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1736.777        E(kin)=790.319       temperature=985.642    |
 | Etotal =946.458    grad(E)=104.548    E(BOND)=312.678    E(ANGL)=407.588    |
 | E(IMPR)=151.071    E(VDW )=16.905     E(CDIH)=26.532     E(NOE )=31.684     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1747.707        E(kin)=805.667       temperature=1004.783   |
 | Etotal =942.040    grad(E)=108.053    E(BOND)=311.358    E(ANGL)=420.109    |
 | E(IMPR)=145.718    E(VDW )=14.732     E(CDIH)=28.113     E(NOE )=22.010     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1720.001        E(kin)=771.622       temperature=962.325    |
 | Etotal =948.378    grad(E)=102.540    E(BOND)=297.285    E(ANGL)=457.815    |
 | E(IMPR)=122.480    E(VDW )=13.813     E(CDIH)=22.213     E(NOE )=34.773     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1729.811        E(kin)=836.659       temperature=1043.434   |
 | Etotal =893.152    grad(E)=102.269    E(BOND)=284.154    E(ANGL)=401.663    |
 | E(IMPR)=143.180    E(VDW )=13.528     E(CDIH)=25.022     E(NOE )=25.606     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1723.900        E(kin)=781.054       temperature=974.087    |
 | Etotal =942.846    grad(E)=103.579    E(BOND)=301.866    E(ANGL)=430.384    |
 | E(IMPR)=128.326    E(VDW )=14.658     E(CDIH)=30.302     E(NOE )=37.310     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1757.770        E(kin)=844.784       temperature=1053.568   |
 | Etotal =912.986    grad(E)=98.959     E(BOND)=287.762    E(ANGL)=394.468    |
 | E(IMPR)=157.446    E(VDW )=14.411     E(CDIH)=30.578     E(NOE )=28.321     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1717.795        E(kin)=791.113       temperature=986.632    |
 | Etotal =926.682    grad(E)=102.856    E(BOND)=322.829    E(ANGL)=401.718    |
 | E(IMPR)=123.928    E(VDW )=14.138     E(CDIH)=22.908     E(NOE )=41.162     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1737.637        E(kin)=784.622       temperature=978.537    |
 | Etotal =953.015    grad(E)=103.240    E(BOND)=305.503    E(ANGL)=436.366    |
 | E(IMPR)=125.071    E(VDW )=14.986     E(CDIH)=29.774     E(NOE )=41.316     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1749.868        E(kin)=851.643       temperature=1062.122   |
 | Etotal =898.225    grad(E)=100.747    E(BOND)=310.386    E(ANGL)=408.474    |
 | E(IMPR)=111.496    E(VDW )=14.108     E(CDIH)=28.446     E(NOE )=25.314     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1729.836        E(kin)=801.473       temperature=999.553    |
 | Etotal =928.363    grad(E)=100.678    E(BOND)=341.164    E(ANGL)=400.594    |
 | E(IMPR)=105.163    E(VDW )=15.101     E(CDIH)=31.685     E(NOE )=34.656     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1733.170        E(kin)=787.558       temperature=982.199    |
 | Etotal =945.612    grad(E)=100.079    E(BOND)=293.982    E(ANGL)=454.955    |
 | E(IMPR)=111.830    E(VDW )=15.512     E(CDIH)=35.906     E(NOE )=33.427     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1737.888        E(kin)=783.461       temperature=977.090    |
 | Etotal =954.427    grad(E)=106.688    E(BOND)=305.384    E(ANGL)=440.660    |
 | E(IMPR)=134.537    E(VDW )=14.672     E(CDIH)=36.630     E(NOE )=22.544     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1737.820        E(kin)=811.890       temperature=1012.544   |
 | Etotal =925.931    grad(E)=98.857     E(BOND)=265.750    E(ANGL)=450.324    |
 | E(IMPR)=133.513    E(VDW )=15.526     E(CDIH)=36.868     E(NOE )=23.949     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1733.243        E(kin)=811.000       temperature=1011.434   |
 | Etotal =922.243    grad(E)=100.923    E(BOND)=266.876    E(ANGL)=446.531    |
 | E(IMPR)=127.892    E(VDW )=15.101     E(CDIH)=31.237     E(NOE )=34.607     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1732.997        E(kin)=791.821       temperature=987.515    |
 | Etotal =941.176    grad(E)=105.785    E(BOND)=300.263    E(ANGL)=435.253    |
 | E(IMPR)=125.125    E(VDW )=13.642     E(CDIH)=32.490     E(NOE )=34.403     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1728.361        E(kin)=779.761       temperature=972.475    |
 | Etotal =948.600    grad(E)=104.319    E(BOND)=300.203    E(ANGL)=451.861    |
 | E(IMPR)=120.377    E(VDW )=12.974     E(CDIH)=29.647     E(NOE )=33.538     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1731.513        E(kin)=798.821       temperature=996.245    |
 | Etotal =932.692    grad(E)=102.715    E(BOND)=294.971    E(ANGL)=422.976    |
 | E(IMPR)=138.765    E(VDW )=13.585     E(CDIH)=29.093     E(NOE )=33.302     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1716.140        E(kin)=801.090       temperature=999.075    |
 | Etotal =915.050    grad(E)=101.957    E(BOND)=309.240    E(ANGL)=408.180    |
 | E(IMPR)=120.358    E(VDW )=14.562     E(CDIH)=29.786     E(NOE )=32.924     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1705.273        E(kin)=799.414       temperature=996.984    |
 | Etotal =905.860    grad(E)=102.478    E(BOND)=275.488    E(ANGL)=461.377    |
 | E(IMPR)=108.889    E(VDW )=14.742     E(CDIH)=27.953     E(NOE )=17.411     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1744.943        E(kin)=833.559       temperature=1039.569   |
 | Etotal =911.384    grad(E)=107.491    E(BOND)=254.893    E(ANGL)=472.180    |
 | E(IMPR)=113.058    E(VDW )=16.038     E(CDIH)=34.526     E(NOE )=20.689     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1721.181        E(kin)=827.175       temperature=1031.607   |
 | Etotal =894.006    grad(E)=95.256     E(BOND)=311.416    E(ANGL)=428.221    |
 | E(IMPR)=85.735     E(VDW )=16.912     E(CDIH)=34.893     E(NOE )=16.829     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1732.574        E(kin)=764.733       temperature=953.733    |
 | Etotal =967.841    grad(E)=104.955    E(BOND)=341.697    E(ANGL)=445.607    |
 | E(IMPR)=113.285    E(VDW )=16.209     E(CDIH)=33.420     E(NOE )=17.623     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1721.867        E(kin)=801.500       temperature=999.587    |
 | Etotal =920.366    grad(E)=98.817     E(BOND)=303.099    E(ANGL)=425.757    |
 | E(IMPR)=116.630    E(VDW )=19.312     E(CDIH)=26.635     E(NOE )=28.934     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1736.371        E(kin)=780.568       temperature=973.482    |
 | Etotal =955.802    grad(E)=101.789    E(BOND)=320.674    E(ANGL)=446.302    |
 | E(IMPR)=103.054    E(VDW )=19.991     E(CDIH)=33.900     E(NOE )=31.882     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1746.106        E(kin)=798.434       temperature=995.762    |
 | Etotal =947.673    grad(E)=102.823    E(BOND)=298.967    E(ANGL)=441.243    |
 | E(IMPR)=127.894    E(VDW )=20.709     E(CDIH)=30.678     E(NOE )=28.182     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1714.791        E(kin)=848.128       temperature=1057.739   |
 | Etotal =866.662    grad(E)=94.312     E(BOND)=290.017    E(ANGL)=398.834    |
 | E(IMPR)=104.476    E(VDW )=19.610     E(CDIH)=37.078     E(NOE )=16.647     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1740.754        E(kin)=825.324       temperature=1029.299   |
 | Etotal =915.430    grad(E)=101.505    E(BOND)=280.844    E(ANGL)=432.133    |
 | E(IMPR)=111.109    E(VDW )=18.849     E(CDIH)=43.482     E(NOE )=29.013     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1740.761        E(kin)=782.753       temperature=976.206    |
 | Etotal =958.008    grad(E)=101.799    E(BOND)=324.198    E(ANGL)=460.279    |
 | E(IMPR)=88.996     E(VDW )=17.572     E(CDIH)=41.940     E(NOE )=25.023     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1715.739        E(kin)=823.908       temperature=1027.532   |
 | Etotal =891.831    grad(E)=97.554     E(BOND)=305.597    E(ANGL)=413.789    |
 | E(IMPR)=104.581    E(VDW )=16.098     E(CDIH)=34.847     E(NOE )=16.919     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1734.162        E(kin)=779.655       temperature=972.342    |
 | Etotal =954.507    grad(E)=101.732    E(BOND)=345.307    E(ANGL)=432.408    |
 | E(IMPR)=97.770     E(VDW )=14.867     E(CDIH)=33.056     E(NOE )=31.098     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1731.363        E(kin)=776.484       temperature=968.388    |
 | Etotal =954.879    grad(E)=102.029    E(BOND)=338.106    E(ANGL)=448.022    |
 | E(IMPR)=95.796     E(VDW )=15.375     E(CDIH)=35.076     E(NOE )=22.504     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1707.663        E(kin)=814.627       temperature=1015.957   |
 | Etotal =893.036    grad(E)=98.122     E(BOND)=274.212    E(ANGL)=428.697    |
 | E(IMPR)=109.360    E(VDW )=15.048     E(CDIH)=34.572     E(NOE )=31.147     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1726.776        E(kin)=809.840       temperature=1009.988   |
 | Etotal =916.935    grad(E)=97.787     E(BOND)=324.374    E(ANGL)=409.273    |
 | E(IMPR)=93.455     E(VDW )=14.068     E(CDIH)=35.359     E(NOE )=40.406     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1720.108        E(kin)=796.827       temperature=993.759    |
 | Etotal =923.281    grad(E)=101.413    E(BOND)=278.498    E(ANGL)=448.653    |
 | E(IMPR)=132.100    E(VDW )=13.337     E(CDIH)=24.226     E(NOE )=26.467     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1706.047        E(kin)=787.693       temperature=982.367    |
 | Etotal =918.353    grad(E)=98.989     E(BOND)=351.572    E(ANGL)=398.109    |
 | E(IMPR)=93.312     E(VDW )=13.585     E(CDIH)=27.028     E(NOE )=34.748     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1729.209        E(kin)=805.725       temperature=1004.856   |
 | Etotal =923.484    grad(E)=99.397     E(BOND)=315.892    E(ANGL)=458.114    |
 | E(IMPR)=79.544     E(VDW )=14.708     E(CDIH)=25.429     E(NOE )=29.798     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1739.035        E(kin)=783.060       temperature=976.589    |
 | Etotal =955.975    grad(E)=104.457    E(BOND)=312.854    E(ANGL)=458.501    |
 | E(IMPR)=111.260    E(VDW )=15.230     E(CDIH)=27.448     E(NOE )=30.683     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1707.534        E(kin)=802.468       temperature=1000.794   |
 | Etotal =905.066    grad(E)=98.518     E(BOND)=324.451    E(ANGL)=400.811    |
 | E(IMPR)=108.404    E(VDW )=14.265     E(CDIH)=26.756     E(NOE )=30.379     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1718.145        E(kin)=810.792       temperature=1011.175   |
 | Etotal =907.353    grad(E)=100.479    E(BOND)=317.751    E(ANGL)=416.517    |
 | E(IMPR)=106.186    E(VDW )=15.760     E(CDIH)=28.086     E(NOE )=23.053     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1704.430        E(kin)=796.541       temperature=993.402    |
 | Etotal =907.888    grad(E)=99.712     E(BOND)=297.655    E(ANGL)=433.137    |
 | E(IMPR)=102.141    E(VDW )=16.348     E(CDIH)=32.468     E(NOE )=26.138     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1721.600        E(kin)=853.537       temperature=1064.484   |
 | Etotal =868.063    grad(E)=102.608    E(BOND)=238.827    E(ANGL)=449.572    |
 | E(IMPR)=103.953    E(VDW )=18.427     E(CDIH)=31.054     E(NOE )=26.230     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1721.029        E(kin)=742.921       temperature=926.530    |
 | Etotal =978.108    grad(E)=105.259    E(BOND)=318.085    E(ANGL)=449.805    |
 | E(IMPR)=126.293    E(VDW )=19.818     E(CDIH)=26.596     E(NOE )=37.511     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1725.051        E(kin)=777.244       temperature=969.335    |
 | Etotal =947.808    grad(E)=96.617     E(BOND)=299.659    E(ANGL)=456.315    |
 | E(IMPR)=116.220    E(VDW )=18.187     E(CDIH)=21.920     E(NOE )=35.506     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1726.052        E(kin)=840.481       temperature=1048.202   |
 | Etotal =885.571    grad(E)=98.668     E(BOND)=259.586    E(ANGL)=423.788    |
 | E(IMPR)=124.081    E(VDW )=17.227     E(CDIH)=20.743     E(NOE )=40.146     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1717.132        E(kin)=873.521       temperature=1089.407   |
 | Etotal =843.611    grad(E)=96.556     E(BOND)=284.217    E(ANGL)=382.296    |
 | E(IMPR)=102.662    E(VDW )=15.888     E(CDIH)=21.279     E(NOE )=37.268     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1720.849        E(kin)=786.327       temperature=980.664    |
 | Etotal =934.521    grad(E)=98.020     E(BOND)=295.969    E(ANGL)=462.680    |
 | E(IMPR)=104.439    E(VDW )=16.156     E(CDIH)=25.586     E(NOE )=29.692     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1726.549        E(kin)=806.323       temperature=1005.601   |
 | Etotal =920.226    grad(E)=98.612     E(BOND)=289.053    E(ANGL)=446.476    |
 | E(IMPR)=107.663    E(VDW )=16.353     E(CDIH)=22.370     E(NOE )=38.310     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1725.791        E(kin)=850.119       temperature=1060.222   |
 | Etotal =875.672    grad(E)=92.512     E(BOND)=294.774    E(ANGL)=412.516    |
 | E(IMPR)=91.902     E(VDW )=16.518     E(CDIH)=27.219     E(NOE )=32.742     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1719.120        E(kin)=822.120       temperature=1025.303   |
 | Etotal =897.000    grad(E)=96.825     E(BOND)=321.212    E(ANGL)=387.960    |
 | E(IMPR)=112.024    E(VDW )=17.621     E(CDIH)=29.221     E(NOE )=28.961     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1733.567        E(kin)=765.041       temperature=954.117    |
 | Etotal =968.526    grad(E)=102.737    E(BOND)=336.942    E(ANGL)=451.571    |
 | E(IMPR)=110.503    E(VDW )=16.655     E(CDIH)=20.762     E(NOE )=32.093     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1718.344        E(kin)=769.241       temperature=959.355    |
 | Etotal =949.103    grad(E)=99.689     E(BOND)=288.276    E(ANGL)=467.570    |
 | E(IMPR)=118.112    E(VDW )=16.203     E(CDIH)=27.896     E(NOE )=31.045     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1727.096        E(kin)=763.953       temperature=952.760    |
 | Etotal =963.143    grad(E)=101.048    E(BOND)=316.589    E(ANGL)=475.905    |
 | E(IMPR)=96.303     E(VDW )=15.455     E(CDIH)=32.122     E(NOE )=26.769     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1739.287        E(kin)=832.652       temperature=1038.438   |
 | Etotal =906.635    grad(E)=97.205     E(BOND)=263.578    E(ANGL)=461.456    |
 | E(IMPR)=97.819     E(VDW )=14.962     E(CDIH)=35.255     E(NOE )=33.565     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1740.643        E(kin)=789.528       temperature=984.655    |
 | Etotal =951.116    grad(E)=99.594     E(BOND)=315.023    E(ANGL)=428.549    |
 | E(IMPR)=128.327    E(VDW )=13.842     E(CDIH)=30.676     E(NOE )=34.700     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1727.674        E(kin)=792.831       temperature=988.776    |
 | Etotal =934.843    grad(E)=104.014    E(BOND)=268.571    E(ANGL)=477.551    |
 | E(IMPR)=113.748    E(VDW )=14.298     E(CDIH)=26.746     E(NOE )=33.930     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1731.768        E(kin)=811.740       temperature=1012.357   |
 | Etotal =920.028    grad(E)=100.266    E(BOND)=264.594    E(ANGL)=443.776    |
 | E(IMPR)=133.995    E(VDW )=15.369     E(CDIH)=24.405     E(NOE )=37.890     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1719.126        E(kin)=829.943       temperature=1035.060   |
 | Etotal =889.183    grad(E)=97.458     E(BOND)=319.395    E(ANGL)=371.351    |
 | E(IMPR)=131.517    E(VDW )=15.327     E(CDIH)=21.797     E(NOE )=29.797     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1746.255        E(kin)=808.031       temperature=1007.732   |
 | Etotal =938.224    grad(E)=100.620    E(BOND)=317.783    E(ANGL)=443.398    |
 | E(IMPR)=102.090    E(VDW )=15.623     E(CDIH)=25.723     E(NOE )=33.607     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1727.324        E(kin)=816.489       temperature=1018.280   |
 | Etotal =910.835    grad(E)=98.062     E(BOND)=324.735    E(ANGL)=402.607    |
 | E(IMPR)=110.273    E(VDW )=15.939     E(CDIH)=25.183     E(NOE )=32.098     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1738.075        E(kin)=796.985       temperature=993.956    |
 | Etotal =941.089    grad(E)=103.076    E(BOND)=312.829    E(ANGL)=398.143    |
 | E(IMPR)=149.855    E(VDW )=16.444     E(CDIH)=22.099     E(NOE )=41.719     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1709.932        E(kin)=798.327       temperature=995.629    |
 | Etotal =911.605    grad(E)=102.416    E(BOND)=313.368    E(ANGL)=425.331    |
 | E(IMPR)=105.199    E(VDW )=16.696     E(CDIH)=22.140     E(NOE )=28.871     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1730.116        E(kin)=780.469       temperature=973.358    |
 | Etotal =949.647    grad(E)=101.779    E(BOND)=299.788    E(ANGL)=458.245    |
 | E(IMPR)=123.249    E(VDW )=16.129     E(CDIH)=22.184     E(NOE )=30.053     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1713.531        E(kin)=798.502       temperature=995.848    |
 | Etotal =915.029    grad(E)=99.687     E(BOND)=296.374    E(ANGL)=436.362    |
 | E(IMPR)=106.009    E(VDW )=16.659     E(CDIH)=19.791     E(NOE )=39.834     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1728.570        E(kin)=804.455       temperature=1003.272   |
 | Etotal =924.115    grad(E)=98.496     E(BOND)=292.431    E(ANGL)=422.858    |
 | E(IMPR)=133.704    E(VDW )=17.018     E(CDIH)=30.090     E(NOE )=28.014     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1699.216        E(kin)=821.671       temperature=1024.742   |
 | Etotal =877.545    grad(E)=100.054    E(BOND)=307.998    E(ANGL)=379.688    |
 | E(IMPR)=124.011    E(VDW )=15.875     E(CDIH)=30.314     E(NOE )=19.660     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1717.326        E(kin)=819.283       temperature=1021.765   |
 | Etotal =898.043    grad(E)=101.902    E(BOND)=285.050    E(ANGL)=428.986    |
 | E(IMPR)=120.930    E(VDW )=14.494     E(CDIH)=24.956     E(NOE )=23.627     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1687.677        E(kin)=809.069       temperature=1009.026   |
 | Etotal =878.608    grad(E)=97.301     E(BOND)=284.539    E(ANGL)=429.001    |
 | E(IMPR)=95.469     E(VDW )=14.651     E(CDIH)=26.510     E(NOE )=28.438     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1719.716        E(kin)=823.986       temperature=1027.629   |
 | Etotal =895.730    grad(E)=104.884    E(BOND)=313.961    E(ANGL)=407.203    |
 | E(IMPR)=109.341    E(VDW )=14.120     E(CDIH)=27.731     E(NOE )=23.375     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1734.760        E(kin)=798.415       temperature=995.739    |
 | Etotal =936.344    grad(E)=106.859    E(BOND)=283.805    E(ANGL)=441.399    |
 | E(IMPR)=133.519    E(VDW )=14.242     E(CDIH)=28.431     E(NOE )=34.948     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1703.679        E(kin)=815.478       temperature=1017.020   |
 | Etotal =888.201    grad(E)=100.099    E(BOND)=280.934    E(ANGL)=408.288    |
 | E(IMPR)=129.983    E(VDW )=15.168     E(CDIH)=26.284     E(NOE )=27.545     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1733.725        E(kin)=821.132       temperature=1024.071   |
 | Etotal =912.593    grad(E)=104.884    E(BOND)=271.379    E(ANGL)=436.167    |
 | E(IMPR)=143.798    E(VDW )=15.113     E(CDIH)=27.594     E(NOE )=18.542     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1725.454        E(kin)=777.793       temperature=970.020    |
 | Etotal =947.661    grad(E)=106.762    E(BOND)=296.841    E(ANGL)=455.264    |
 | E(IMPR)=132.606    E(VDW )=15.805     E(CDIH)=26.430     E(NOE )=20.715     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1717.172        E(kin)=802.279       temperature=1000.558   |
 | Etotal =914.893    grad(E)=103.741    E(BOND)=294.757    E(ANGL)=448.862    |
 | E(IMPR)=106.874    E(VDW )=16.087     E(CDIH)=23.982     E(NOE )=24.330     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1742.311        E(kin)=792.883       temperature=988.839    |
 | Etotal =949.428    grad(E)=104.919    E(BOND)=332.558    E(ANGL)=418.682    |
 | E(IMPR)=127.894    E(VDW )=16.833     E(CDIH)=27.232     E(NOE )=26.229     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1729.687        E(kin)=827.930       temperature=1032.549   |
 | Etotal =901.756    grad(E)=101.659    E(BOND)=292.870    E(ANGL)=408.206    |
 | E(IMPR)=134.326    E(VDW )=15.801     E(CDIH)=20.621     E(NOE )=29.932     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1715.889        E(kin)=830.898       temperature=1036.250   |
 | Etotal =884.991    grad(E)=101.011    E(BOND)=278.888    E(ANGL)=416.893    |
 | E(IMPR)=102.279    E(VDW )=15.602     E(CDIH)=27.880     E(NOE )=43.450     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1716.727        E(kin)=836.041       temperature=1042.665   |
 | Etotal =880.685    grad(E)=100.298    E(BOND)=249.214    E(ANGL)=442.118    |
 | E(IMPR)=115.080    E(VDW )=15.864     E(CDIH)=32.074     E(NOE )=26.335     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1726.044        E(kin)=817.577       temperature=1019.636   |
 | Etotal =908.468    grad(E)=97.983     E(BOND)=302.116    E(ANGL)=430.093    |
 | E(IMPR)=100.862    E(VDW )=15.441     E(CDIH)=32.154     E(NOE )=27.802     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1710.410        E(kin)=815.295       temperature=1016.791   |
 | Etotal =895.115    grad(E)=99.990     E(BOND)=278.607    E(ANGL)=431.991    |
 | E(IMPR)=117.750    E(VDW )=14.560     E(CDIH)=25.051     E(NOE )=27.156     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1708.831        E(kin)=772.807       temperature=963.802    |
 | Etotal =936.024    grad(E)=101.134    E(BOND)=287.310    E(ANGL)=472.969    |
 | E(IMPR)=107.781    E(VDW )=14.140     E(CDIH)=27.768     E(NOE )=26.056     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1706.789        E(kin)=797.889       temperature=995.084    |
 | Etotal =908.899    grad(E)=102.138    E(BOND)=304.437    E(ANGL)=415.691    |
 | E(IMPR)=112.420    E(VDW )=14.082     E(CDIH)=29.347     E(NOE )=32.923     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1727.369        E(kin)=797.236       temperature=994.268    |
 | Etotal =930.134    grad(E)=101.905    E(BOND)=310.462    E(ANGL)=418.657    |
 | E(IMPR)=120.160    E(VDW )=14.820     E(CDIH)=31.727     E(NOE )=34.307     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1709.493        E(kin)=852.053       temperature=1062.633   |
 | Etotal =857.440    grad(E)=95.834     E(BOND)=269.498    E(ANGL)=396.959    |
 | E(IMPR)=109.457    E(VDW )=15.288     E(CDIH)=30.791     E(NOE )=35.448     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1739.457        E(kin)=751.022       temperature=936.633    |
 | Etotal =988.435    grad(E)=105.076    E(BOND)=336.363    E(ANGL)=466.553    |
 | E(IMPR)=120.714    E(VDW )=16.238     E(CDIH)=26.566     E(NOE )=22.001     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1717.370        E(kin)=816.476       temperature=1018.264   |
 | Etotal =900.893    grad(E)=97.113     E(BOND)=344.767    E(ANGL)=360.811    |
 | E(IMPR)=115.438    E(VDW )=16.717     E(CDIH)=39.196     E(NOE )=23.964     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1738.155        E(kin)=828.030       temperature=1032.673   |
 | Etotal =910.125    grad(E)=99.503     E(BOND)=295.651    E(ANGL)=408.670    |
 | E(IMPR)=110.920    E(VDW )=17.651     E(CDIH)=39.270     E(NOE )=37.963     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1714.181        E(kin)=835.088       temperature=1041.476   |
 | Etotal =879.093    grad(E)=97.520     E(BOND)=318.984    E(ANGL)=393.806    |
 | E(IMPR)=95.008     E(VDW )=16.538     E(CDIH)=28.764     E(NOE )=25.993     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1725.532        E(kin)=792.723       temperature=988.640    |
 | Etotal =932.809    grad(E)=99.783     E(BOND)=330.448    E(ANGL)=409.676    |
 | E(IMPR)=118.515    E(VDW )=17.606     E(CDIH)=31.777     E(NOE )=24.786     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1735.449        E(kin)=806.665       temperature=1006.028   |
 | Etotal =928.783    grad(E)=105.669    E(BOND)=303.797    E(ANGL)=416.149    |
 | E(IMPR)=132.312    E(VDW )=17.563     E(CDIH)=25.963     E(NOE )=32.999     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1698.196        E(kin)=781.505       temperature=974.649    |
 | Etotal =916.691    grad(E)=98.393     E(BOND)=279.732    E(ANGL)=445.358    |
 | E(IMPR)=115.032    E(VDW )=18.835     E(CDIH)=26.264     E(NOE )=31.470     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1718.142        E(kin)=760.835       temperature=948.871    |
 | Etotal =957.307    grad(E)=105.096    E(BOND)=297.595    E(ANGL)=469.728    |
 | E(IMPR)=113.228    E(VDW )=19.181     E(CDIH)=21.678     E(NOE )=35.898     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1719.764        E(kin)=824.902       temperature=1028.772   |
 | Etotal =894.863    grad(E)=102.749    E(BOND)=263.649    E(ANGL)=443.971    |
 | E(IMPR)=113.902    E(VDW )=19.494     E(CDIH)=18.115     E(NOE )=35.732     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1712.701        E(kin)=816.181       temperature=1017.896   |
 | Etotal =896.519    grad(E)=100.527    E(BOND)=310.875    E(ANGL)=380.208    |
 | E(IMPR)=131.335    E(VDW )=17.840     E(CDIH)=22.722     E(NOE )=33.539     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1703.324        E(kin)=826.753       temperature=1031.080   |
 | Etotal =876.571    grad(E)=95.503     E(BOND)=305.948    E(ANGL)=403.373    |
 | E(IMPR)=89.545     E(VDW )=17.903     E(CDIH)=21.694     E(NOE )=38.107     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1701.239        E(kin)=820.530       temperature=1023.319   |
 | Etotal =880.709    grad(E)=97.727     E(BOND)=293.555    E(ANGL)=428.165    |
 | E(IMPR)=95.387     E(VDW )=17.292     E(CDIH)=28.214     E(NOE )=18.097     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1704.918        E(kin)=792.453       temperature=988.303    |
 | Etotal =912.466    grad(E)=100.385    E(BOND)=311.606    E(ANGL)=413.844    |
 | E(IMPR)=123.851    E(VDW )=17.695     E(CDIH)=24.451     E(NOE )=21.020     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1719.165        E(kin)=823.772       temperature=1027.362   |
 | Etotal =895.393    grad(E)=101.373    E(BOND)=333.036    E(ANGL)=387.882    |
 | E(IMPR)=104.875    E(VDW )=16.974     E(CDIH)=19.115     E(NOE )=33.510     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1704.137        E(kin)=756.359       temperature=943.289    |
 | Etotal =947.779    grad(E)=101.877    E(BOND)=334.164    E(ANGL)=454.948    |
 | E(IMPR)=102.716    E(VDW )=14.944     E(CDIH)=19.461     E(NOE )=21.545     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1728.479        E(kin)=768.178       temperature=958.029    |
 | Etotal =960.301    grad(E)=106.187    E(BOND)=293.088    E(ANGL)=458.108    |
 | E(IMPR)=131.871    E(VDW )=14.607     E(CDIH)=22.435     E(NOE )=40.193     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1721.324        E(kin)=820.182       temperature=1022.885   |
 | Etotal =901.142    grad(E)=103.695    E(BOND)=287.664    E(ANGL)=426.415    |
 | E(IMPR)=115.622    E(VDW )=14.941     E(CDIH)=22.631     E(NOE )=33.869     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1746.931        E(kin)=811.968       temperature=1012.642   |
 | Etotal =934.962    grad(E)=101.644    E(BOND)=322.592    E(ANGL)=403.698    |
 | E(IMPR)=147.205    E(VDW )=16.097     E(CDIH)=24.239     E(NOE )=21.132     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1730.163        E(kin)=814.867       temperature=1016.258   |
 | Etotal =915.296    grad(E)=103.051    E(BOND)=294.509    E(ANGL)=427.660    |
 | E(IMPR)=122.721    E(VDW )=16.592     E(CDIH)=33.738     E(NOE )=20.076     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1758.279        E(kin)=823.158       temperature=1026.598   |
 | Etotal =935.120    grad(E)=101.043    E(BOND)=286.071    E(ANGL)=439.512    |
 | E(IMPR)=127.532    E(VDW )=16.065     E(CDIH)=36.630     E(NOE )=29.311     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1725.160        E(kin)=801.751       temperature=999.900    |
 | Etotal =923.408    grad(E)=100.260    E(BOND)=317.525    E(ANGL)=393.724    |
 | E(IMPR)=130.488    E(VDW )=17.028     E(CDIH)=37.444     E(NOE )=27.199     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1726.181        E(kin)=790.917       temperature=986.388    |
 | Etotal =935.264    grad(E)=103.503    E(BOND)=290.855    E(ANGL)=464.063    |
 | E(IMPR)=106.270    E(VDW )=18.159     E(CDIH)=31.154     E(NOE )=24.764     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1734.183        E(kin)=839.624       temperature=1047.133   |
 | Etotal =894.559    grad(E)=104.632    E(BOND)=288.168    E(ANGL)=434.765    |
 | E(IMPR)=100.975    E(VDW )=17.092     E(CDIH)=29.833     E(NOE )=23.726     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1717.807        E(kin)=816.687       temperature=1018.526   |
 | Etotal =901.120    grad(E)=101.511    E(BOND)=340.364    E(ANGL)=350.987    |
 | E(IMPR)=133.557    E(VDW )=17.666     E(CDIH)=30.140     E(NOE )=28.406     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1757.603        E(kin)=762.748       temperature=951.257    |
 | Etotal =994.856    grad(E)=110.394    E(BOND)=296.595    E(ANGL)=489.718    |
 | E(IMPR)=126.130    E(VDW )=18.469     E(CDIH)=30.258     E(NOE )=33.686     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1741.236        E(kin)=773.812       temperature=965.056    |
 | Etotal =967.423    grad(E)=111.361    E(BOND)=320.803    E(ANGL)=447.132    |
 | E(IMPR)=119.297    E(VDW )=17.920     E(CDIH)=32.054     E(NOE )=30.217     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1741.477        E(kin)=817.817       temperature=1019.937   |
 | Etotal =923.659    grad(E)=104.349    E(BOND)=271.480    E(ANGL)=437.315    |
 | E(IMPR)=129.162    E(VDW )=17.836     E(CDIH)=31.719     E(NOE )=36.148     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1748.297        E(kin)=820.695       temperature=1023.526   |
 | Etotal =927.602    grad(E)=106.964    E(BOND)=263.035    E(ANGL)=457.475    |
 | E(IMPR)=118.719    E(VDW )=21.458     E(CDIH)=41.372     E(NOE )=25.542     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1743.807        E(kin)=812.711       temperature=1013.568   |
 | Etotal =931.097    grad(E)=107.466    E(BOND)=306.137    E(ANGL)=423.269    |
 | E(IMPR)=123.978    E(VDW )=19.947     E(CDIH)=28.513     E(NOE )=29.252     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1757.208        E(kin)=794.393       temperature=990.724    |
 | Etotal =962.815    grad(E)=108.488    E(BOND)=318.804    E(ANGL)=469.566    |
 | E(IMPR)=96.944     E(VDW )=19.648     E(CDIH)=26.925     E(NOE )=30.929     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1748.868        E(kin)=810.413       temperature=1010.702   |
 | Etotal =938.455    grad(E)=107.802    E(BOND)=327.613    E(ANGL)=420.474    |
 | E(IMPR)=114.225    E(VDW )=19.256     E(CDIH)=29.978     E(NOE )=26.910     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1718.707        E(kin)=800.905       temperature=998.844    |
 | Etotal =917.803    grad(E)=101.059    E(BOND)=358.937    E(ANGL)=357.959    |
 | E(IMPR)=119.240    E(VDW )=17.555     E(CDIH)=32.494     E(NOE )=31.617     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1713.505        E(kin)=801.305       temperature=999.343    |
 | Etotal =912.200    grad(E)=104.727    E(BOND)=266.243    E(ANGL)=473.158    |
 | E(IMPR)=99.488     E(VDW )=14.546     E(CDIH)=26.340     E(NOE )=32.425     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1721.687        E(kin)=808.203       temperature=1007.946   |
 | Etotal =913.484    grad(E)=104.626    E(BOND)=301.175    E(ANGL)=436.054    |
 | E(IMPR)=100.142    E(VDW )=13.823     E(CDIH)=31.509     E(NOE )=30.780     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1723.097        E(kin)=771.966       temperature=962.753    |
 | Etotal =951.132    grad(E)=106.056    E(BOND)=322.568    E(ANGL)=457.690    |
 | E(IMPR)=104.759    E(VDW )=12.941     E(CDIH)=31.455     E(NOE )=21.718     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1723.746        E(kin)=791.436       temperature=987.036    |
 | Etotal =932.310    grad(E)=102.005    E(BOND)=306.707    E(ANGL)=442.183    |
 | E(IMPR)=86.294     E(VDW )=12.003     E(CDIH)=42.794     E(NOE )=42.329     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1751.106        E(kin)=761.714       temperature=949.968    |
 | Etotal =989.392    grad(E)=107.856    E(BOND)=296.673    E(ANGL)=503.478    |
 | E(IMPR)=105.863    E(VDW )=12.487     E(CDIH)=41.486     E(NOE )=29.405     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1734.946        E(kin)=803.241       temperature=1001.758   |
 | Etotal =931.705    grad(E)=107.264    E(BOND)=309.542    E(ANGL)=453.237    |
 | E(IMPR)=92.429     E(VDW )=12.907     E(CDIH)=34.028     E(NOE )=29.561     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2905.489        E(kin)=810.124       temperature=1010.342   |
 | Etotal =2095.365   grad(E)=116.177    E(BOND)=324.526    E(ANGL)=421.122    |
 | E(IMPR)=97.935     E(VDW )=7.507      E(CDIH)=1212.059   E(NOE )=32.216     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1568.320        E(kin)=765.851       temperature=955.127    |
 | Etotal =802.469    grad(E)=81.764     E(BOND)=180.841    E(ANGL)=385.357    |
 | E(IMPR)=77.855     E(VDW )=11.257     E(CDIH)=38.950     E(NOE )=108.209    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00540     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1572.200        E(kin)=765.851       temperature=955.127    |
 | Etotal =806.350    grad(E)=81.764     E(BOND)=180.841    E(ANGL)=385.357    |
 | E(IMPR)=77.855     E(VDW )=15.137     E(CDIH)=38.950     E(NOE )=108.209    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1456.169        E(kin)=739.020       temperature=921.665    |
 | Etotal =717.149    grad(E)=78.021     E(BOND)=164.375    E(ANGL)=330.996    |
 | E(IMPR)=78.849     E(VDW )=19.209     E(CDIH)=34.931     E(NOE )=88.789     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02407     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1462.887        E(kin)=739.020       temperature=921.665    |
 | Etotal =723.867    grad(E)=78.023     E(BOND)=164.375    E(ANGL)=330.996    |
 | E(IMPR)=78.849     E(VDW )=25.927     E(CDIH)=34.931     E(NOE )=88.789     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1503.956        E(kin)=673.883       temperature=840.430    |
 | Etotal =830.072    grad(E)=89.089     E(BOND)=194.117    E(ANGL)=388.478    |
 | E(IMPR)=108.867    E(VDW )=24.113     E(CDIH)=34.173     E(NOE )=80.326     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988741     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1512.268        E(kin)=673.883       temperature=840.430    |
 | Etotal =838.384    grad(E)=89.089     E(BOND)=194.117    E(ANGL)=388.478    |
 | E(IMPR)=108.867    E(VDW )=32.425     E(CDIH)=34.173     E(NOE )=80.326     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1428.412        E(kin)=635.372       temperature=792.401    |
 | Etotal =793.040    grad(E)=85.450     E(BOND)=201.126    E(ANGL)=346.297    |
 | E(IMPR)=95.679     E(VDW )=28.047     E(CDIH)=42.559     E(NOE )=79.333     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990501     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1437.980        E(kin)=635.372       temperature=792.401    |
 | Etotal =802.608    grad(E)=85.454     E(BOND)=201.126    E(ANGL)=346.297    |
 | E(IMPR)=95.679     E(VDW )=37.615     E(CDIH)=42.559     E(NOE )=79.333     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1357.170        E(kin)=572.865       temperature=714.446    |
 | Etotal =784.305    grad(E)=83.104     E(BOND)=209.323    E(ANGL)=339.135    |
 | E(IMPR)=89.956     E(VDW )=21.199     E(CDIH)=36.684     E(NOE )=88.007     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.952594     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1363.704        E(kin)=572.865       temperature=714.446    |
 | Etotal =790.839    grad(E)=83.107     E(BOND)=209.323    E(ANGL)=339.135    |
 | E(IMPR)=89.956     E(VDW )=27.733     E(CDIH)=36.684     E(NOE )=88.007     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1223.071        E(kin)=566.906       temperature=707.014    |
 | Etotal =656.164    grad(E)=76.687     E(BOND)=190.151    E(ANGL)=257.473    |
 | E(IMPR)=88.345     E(VDW )=25.382     E(CDIH)=40.411     E(NOE )=54.402     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01002     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1230.870        E(kin)=566.906       temperature=707.014    |
 | Etotal =663.964    grad(E)=76.690     E(BOND)=190.151    E(ANGL)=257.473    |
 | E(IMPR)=88.345     E(VDW )=33.182     E(CDIH)=40.411     E(NOE )=54.402     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1147.458        E(kin)=535.451       temperature=667.785    |
 | Etotal =612.007    grad(E)=73.772     E(BOND)=170.489    E(ANGL)=257.356    |
 | E(IMPR)=66.242     E(VDW )=27.355     E(CDIH)=12.390     E(NOE )=78.176     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02736     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1155.424        E(kin)=535.451       temperature=667.785    |
 | Etotal =619.974    grad(E)=73.780     E(BOND)=170.489    E(ANGL)=257.356    |
 | E(IMPR)=66.242     E(VDW )=35.321     E(CDIH)=12.390     E(NOE )=78.176     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1071.113        E(kin)=502.850       temperature=627.127    |
 | Etotal =568.263    grad(E)=68.938     E(BOND)=142.271    E(ANGL)=257.336    |
 | E(IMPR)=65.030     E(VDW )=25.185     E(CDIH)=16.389     E(NOE )=62.053     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04521     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1077.600        E(kin)=502.850       temperature=627.127    |
 | Etotal =574.750    grad(E)=68.930     E(BOND)=142.271    E(ANGL)=257.336    |
 | E(IMPR)=65.030     E(VDW )=31.671     E(CDIH)=16.389     E(NOE )=62.053     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=995.145         E(kin)=431.596       temperature=538.263    |
 | Etotal =563.548    grad(E)=71.053     E(BOND)=149.089    E(ANGL)=250.985    |
 | E(IMPR)=68.608     E(VDW )=22.878     E(CDIH)=14.310     E(NOE )=57.679     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.978660     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1000.143        E(kin)=431.596       temperature=538.263    |
 | Etotal =568.547    grad(E)=71.051     E(BOND)=149.089    E(ANGL)=250.985    |
 | E(IMPR)=68.608     E(VDW )=27.876     E(CDIH)=14.310     E(NOE )=57.679     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=899.871         E(kin)=411.635       temperature=513.369    |
 | Etotal =488.235    grad(E)=67.103     E(BOND)=121.926    E(ANGL)=213.100    |
 | E(IMPR)=66.139     E(VDW )=26.859     E(CDIH)=19.678     E(NOE )=40.534     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02674     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=906.399         E(kin)=411.635       temperature=513.369    |
 | Etotal =494.763    grad(E)=67.115     E(BOND)=121.926    E(ANGL)=213.100    |
 | E(IMPR)=66.139     E(VDW )=33.387     E(CDIH)=19.678     E(NOE )=40.534     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=854.261         E(kin)=363.362       temperature=453.165    |
 | Etotal =490.900    grad(E)=68.561     E(BOND)=133.883    E(ANGL)=190.488    |
 | E(IMPR)=60.732     E(VDW )=25.806     E(CDIH)=16.620     E(NOE )=63.371     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00703     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=858.858         E(kin)=363.362       temperature=453.165    |
 | Etotal =495.496    grad(E)=68.587     E(BOND)=133.883    E(ANGL)=190.488    |
 | E(IMPR)=60.732     E(VDW )=30.402     E(CDIH)=16.620     E(NOE )=63.371     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=772.486         E(kin)=307.442       temperature=383.425    |
 | Etotal =465.044    grad(E)=67.673     E(BOND)=135.439    E(ANGL)=172.302    |
 | E(IMPR)=60.756     E(VDW )=25.222     E(CDIH)=19.792     E(NOE )=51.533     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.958563     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=776.374         E(kin)=307.442       temperature=383.425    |
 | Etotal =468.932    grad(E)=67.708     E(BOND)=135.439    E(ANGL)=172.302    |
 | E(IMPR)=60.756     E(VDW )=29.111     E(CDIH)=19.792     E(NOE )=51.533     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=677.691         E(kin)=299.095       temperature=373.015    |
 | Etotal =378.596    grad(E)=58.032     E(BOND)=94.865     E(ANGL)=138.425    |
 | E(IMPR)=44.738     E(VDW )=27.209     E(CDIH)=19.909     E(NOE )=53.449     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06576     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=681.689         E(kin)=299.095       temperature=373.015    |
 | Etotal =382.594    grad(E)=58.035     E(BOND)=94.865     E(ANGL)=138.425    |
 | E(IMPR)=44.738     E(VDW )=31.208     E(CDIH)=19.909     E(NOE )=53.449     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=594.193         E(kin)=251.491       temperature=313.646    |
 | Etotal =342.701    grad(E)=54.292     E(BOND)=80.038     E(ANGL)=138.763    |
 | E(IMPR)=31.951     E(VDW )=21.824     E(CDIH)=10.895     E(NOE )=59.230     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04549     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=596.557         E(kin)=251.491       temperature=313.646    |
 | Etotal =345.066    grad(E)=54.287     E(BOND)=80.038     E(ANGL)=138.763    |
 | E(IMPR)=31.951     E(VDW )=24.188     E(CDIH)=10.895     E(NOE )=59.230     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=512.612         E(kin)=200.188       temperature=249.663    |
 | Etotal =312.425    grad(E)=49.095     E(BOND)=74.826     E(ANGL)=111.762    |
 | E(IMPR)=36.489     E(VDW )=12.523     E(CDIH)=13.190     E(NOE )=63.634     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.998651     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=512.440         E(kin)=200.188       temperature=249.663    |
 | Etotal =312.252    grad(E)=49.117     E(BOND)=74.826     E(ANGL)=111.762    |
 | E(IMPR)=36.489     E(VDW )=12.350     E(CDIH)=13.190     E(NOE )=63.634     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=436.737         E(kin)=159.898       temperature=199.416    |
 | Etotal =276.839    grad(E)=45.784     E(BOND)=65.236     E(ANGL)=93.100     |
 | E(IMPR)=28.335     E(VDW )=9.472      E(CDIH)=14.327     E(NOE )=66.369     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997081     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=435.310         E(kin)=159.898       temperature=199.416    |
 | Etotal =275.412    grad(E)=45.813     E(BOND)=65.236     E(ANGL)=93.100     |
 | E(IMPR)=28.335     E(VDW )=8.045      E(CDIH)=14.327     E(NOE )=66.369     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=348.241         E(kin)=127.475       temperature=158.980    |
 | Etotal =220.766    grad(E)=39.422     E(BOND)=48.046     E(ANGL)=77.555     |
 | E(IMPR)=20.484     E(VDW )=8.795      E(CDIH)=8.270      E(NOE )=57.616     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05987     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=347.494         E(kin)=127.475       temperature=158.980    |
 | Etotal =220.019    grad(E)=39.438     E(BOND)=48.046     E(ANGL)=77.555     |
 | E(IMPR)=20.484     E(VDW )=8.048      E(CDIH)=8.270      E(NOE )=57.616     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=262.610         E(kin)=81.943        temperature=102.195    |
 | Etotal =180.667    grad(E)=32.218     E(BOND)=32.343     E(ANGL)=56.324     |
 | E(IMPR)=12.986     E(VDW )=5.762      E(CDIH)=14.571     E(NOE )=58.681     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02195     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =130.359    grad(E)=3.245      E(BOND)=5.017      E(ANGL)=20.129     |
 | E(IMPR)=4.451      E(VDW )=30.240     E(CDIH)=12.475     E(NOE )=58.049     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.841    grad(E)=1.833      E(BOND)=5.019      E(ANGL)=20.236     |
 | E(IMPR)=3.553      E(VDW )=25.900     E(CDIH)=10.761     E(NOE )=59.372     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.450    grad(E)=1.451      E(BOND)=5.557      E(ANGL)=20.177     |
 | E(IMPR)=3.715      E(VDW )=23.791     E(CDIH)=9.704      E(NOE )=59.507     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.792    grad(E)=1.427      E(BOND)=5.166      E(ANGL)=20.672     |
 | E(IMPR)=3.396      E(VDW )=21.070     E(CDIH)=10.713     E(NOE )=58.776     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.060    grad(E)=1.667      E(BOND)=4.880      E(ANGL)=20.307     |
 | E(IMPR)=3.392      E(VDW )=20.304     E(CDIH)=10.962     E(NOE )=58.215     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.236    grad(E)=1.801      E(BOND)=4.782      E(ANGL)=20.081     |
 | E(IMPR)=3.315      E(VDW )=18.864     E(CDIH)=10.644     E(NOE )=58.550     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.698    grad(E)=1.231      E(BOND)=4.167      E(ANGL)=19.598     |
 | E(IMPR)=3.274      E(VDW )=17.888     E(CDIH)=10.481     E(NOE )=59.290     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.797    grad(E)=0.854      E(BOND)=3.902      E(ANGL)=18.978     |
 | E(IMPR)=3.209      E(VDW )=17.780     E(CDIH)=10.359     E(NOE )=59.570     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.320    grad(E)=0.876      E(BOND)=3.767      E(ANGL)=18.939     |
 | E(IMPR)=3.073      E(VDW )=17.708     E(CDIH)=10.286     E(NOE )=59.546     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.753    grad(E)=0.681      E(BOND)=3.875      E(ANGL)=18.728     |
 | E(IMPR)=3.122      E(VDW )=17.686     E(CDIH)=10.714     E(NOE )=58.626     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.280    grad(E)=0.809      E(BOND)=3.667      E(ANGL)=18.780     |
 | E(IMPR)=3.295      E(VDW )=17.454     E(CDIH)=10.774     E(NOE )=58.310     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.778    grad(E)=0.758      E(BOND)=3.584      E(ANGL)=19.042     |
 | E(IMPR)=3.319      E(VDW )=17.180     E(CDIH)=10.589     E(NOE )=58.065     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.368    grad(E)=0.713      E(BOND)=3.704      E(ANGL)=19.266     |
 | E(IMPR)=3.438      E(VDW )=17.156     E(CDIH)=10.741     E(NOE )=57.063     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.980    grad(E)=0.570      E(BOND)=3.744      E(ANGL)=19.473     |
 | E(IMPR)=3.371      E(VDW )=16.884     E(CDIH)=10.863     E(NOE )=56.645     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.704    grad(E)=0.542      E(BOND)=3.593      E(ANGL)=19.141     |
 | E(IMPR)=3.375      E(VDW )=16.642     E(CDIH)=10.880     E(NOE )=57.072     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.448    grad(E)=0.484      E(BOND)=3.507      E(ANGL)=19.041     |
 | E(IMPR)=3.364      E(VDW )=16.322     E(CDIH)=11.043     E(NOE )=57.172     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.185    grad(E)=0.580      E(BOND)=3.603      E(ANGL)=19.036     |
 | E(IMPR)=3.355      E(VDW )=16.090     E(CDIH)=11.081     E(NOE )=57.019     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.918    grad(E)=0.656      E(BOND)=3.571      E(ANGL)=18.900     |
 | E(IMPR)=3.339      E(VDW )=15.999     E(CDIH)=10.950     E(NOE )=57.158     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.715    grad(E)=0.488      E(BOND)=3.466      E(ANGL)=18.940     |
 | E(IMPR)=3.314      E(VDW )=15.689     E(CDIH)=10.807     E(NOE )=57.498     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.519    grad(E)=0.330      E(BOND)=3.478      E(ANGL)=18.781     |
 | E(IMPR)=3.217      E(VDW )=15.617     E(CDIH)=10.656     E(NOE )=57.770     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.384    grad(E)=0.430      E(BOND)=3.479      E(ANGL)=18.667     |
 | E(IMPR)=3.174      E(VDW )=15.623     E(CDIH)=10.658     E(NOE )=57.784     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.192    grad(E)=0.414      E(BOND)=3.553      E(ANGL)=18.465     |
 | E(IMPR)=3.160      E(VDW )=15.529     E(CDIH)=10.748     E(NOE )=57.737     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.066    grad(E)=0.338      E(BOND)=3.604      E(ANGL)=18.324     |
 | E(IMPR)=3.235      E(VDW )=15.528     E(CDIH)=10.730     E(NOE )=57.645     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.947    grad(E)=0.293      E(BOND)=3.601      E(ANGL)=18.367     |
 | E(IMPR)=3.221      E(VDW )=15.498     E(CDIH)=10.866     E(NOE )=57.395     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.860    grad(E)=0.296      E(BOND)=3.536      E(ANGL)=18.425     |
 | E(IMPR)=3.245      E(VDW )=15.545     E(CDIH)=10.913     E(NOE )=57.196     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.779    grad(E)=0.320      E(BOND)=3.592      E(ANGL)=18.403     |
 | E(IMPR)=3.280      E(VDW )=15.557     E(CDIH)=10.843     E(NOE )=57.105     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.698    grad(E)=0.318      E(BOND)=3.672      E(ANGL)=18.426     |
 | E(IMPR)=3.281      E(VDW )=15.477     E(CDIH)=10.802     E(NOE )=57.041     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.610    grad(E)=0.227      E(BOND)=3.637      E(ANGL)=18.398     |
 | E(IMPR)=3.291      E(VDW )=15.510     E(CDIH)=10.891     E(NOE )=56.884     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.533    grad(E)=0.345      E(BOND)=3.678      E(ANGL)=18.415     |
 | E(IMPR)=3.289      E(VDW )=15.391     E(CDIH)=10.960     E(NOE )=56.801     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.428    grad(E)=0.255      E(BOND)=3.511      E(ANGL)=18.416     |
 | E(IMPR)=3.284      E(VDW )=15.248     E(CDIH)=10.880     E(NOE )=57.087     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.339    grad(E)=0.340      E(BOND)=3.460      E(ANGL)=18.339     |
 | E(IMPR)=3.261      E(VDW )=15.114     E(CDIH)=10.771     E(NOE )=57.393     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.255    grad(E)=0.287      E(BOND)=3.486      E(ANGL)=18.287     |
 | E(IMPR)=3.245      E(VDW )=15.194     E(CDIH)=10.673     E(NOE )=57.370     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.204    grad(E)=0.242      E(BOND)=3.465      E(ANGL)=18.256     |
 | E(IMPR)=3.216      E(VDW )=15.205     E(CDIH)=10.676     E(NOE )=57.385     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.148    grad(E)=0.216      E(BOND)=3.429      E(ANGL)=18.138     |
 | E(IMPR)=3.206      E(VDW )=15.193     E(CDIH)=10.811     E(NOE )=57.371     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.116    grad(E)=0.210      E(BOND)=3.415      E(ANGL)=18.215     |
 | E(IMPR)=3.240      E(VDW )=15.160     E(CDIH)=10.867     E(NOE )=57.218     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.069    grad(E)=0.314      E(BOND)=3.468      E(ANGL)=18.246     |
 | E(IMPR)=3.231      E(VDW )=15.135     E(CDIH)=10.856     E(NOE )=57.134     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.021    grad(E)=0.235      E(BOND)=3.534      E(ANGL)=18.302     |
 | E(IMPR)=3.234      E(VDW )=15.080     E(CDIH)=10.885     E(NOE )=56.986     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =107.966    grad(E)=0.180      E(BOND)=3.540      E(ANGL)=18.253     |
 | E(IMPR)=3.246      E(VDW )=15.011     E(CDIH)=11.130     E(NOE )=56.786     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =107.922    grad(E)=0.213      E(BOND)=3.498      E(ANGL)=18.214     |
 | E(IMPR)=3.252      E(VDW )=15.156     E(CDIH)=11.212     E(NOE )=56.591     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =107.862    grad(E)=0.234      E(BOND)=3.499      E(ANGL)=18.275     |
 | E(IMPR)=3.218      E(VDW )=15.172     E(CDIH)=11.313     E(NOE )=56.385     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.079 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.079  E(NOE)=  41.429

 NOEPRI: RMS diff. =   0.083,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.083,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.830567E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.334  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.731
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.935  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.827
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.782
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.78158     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.358689E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.492
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.491844     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.384
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.384359     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_28.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_28.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    29.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  725301953.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.12190      0.08392      0.00940
         ang. mom. [amu A/ps]  : -23859.73854 -16879.50897  18145.06424
         kin. ener. [Kcal/mol] :      0.70689
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1562.416        E(kin)=782.888       temperature=976.374    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1941.130        E(kin)=816.025       temperature=1017.701   |
 | Etotal =1125.105   grad(E)=59.219     E(BOND)=238.674    E(ANGL)=332.683    |
 | E(IMPR)=83.048     E(VDW )=10.977     E(CDIH)=151.212    E(NOE )=308.511    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1809.880        E(kin)=838.165       temperature=1045.313   |
 | Etotal =971.716    grad(E)=55.918     E(BOND)=201.684    E(ANGL)=323.468    |
 | E(IMPR)=78.035     E(VDW )=13.331     E(CDIH)=106.471    E(NOE )=248.727    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1725.973        E(kin)=828.061       temperature=1032.712   |
 | Etotal =897.911    grad(E)=53.368     E(BOND)=186.444    E(ANGL)=337.846    |
 | E(IMPR)=101.609    E(VDW )=16.049     E(CDIH)=83.518     E(NOE )=172.446    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1715.073        E(kin)=830.894       temperature=1036.245   |
 | Etotal =884.180    grad(E)=50.944     E(BOND)=165.478    E(ANGL)=348.505    |
 | E(IMPR)=96.176     E(VDW )=17.313     E(CDIH)=77.954     E(NOE )=178.753    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1715.125        E(kin)=789.364       temperature=984.452    |
 | Etotal =925.760    grad(E)=54.993     E(BOND)=220.607    E(ANGL)=320.978    |
 | E(IMPR)=87.571     E(VDW )=16.700     E(CDIH)=89.342     E(NOE )=190.562    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1713.207        E(kin)=785.868       temperature=980.091    |
 | Etotal =927.339    grad(E)=52.180     E(BOND)=188.147    E(ANGL)=383.684    |
 | E(IMPR)=88.906     E(VDW )=18.491     E(CDIH)=84.368     E(NOE )=163.744    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1702.386        E(kin)=783.630       temperature=977.300    |
 | Etotal =918.756    grad(E)=53.087     E(BOND)=198.860    E(ANGL)=342.202    |
 | E(IMPR)=81.724     E(VDW )=17.123     E(CDIH)=98.210     E(NOE )=180.637    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1728.588        E(kin)=776.735       temperature=968.702    |
 | Etotal =951.853    grad(E)=55.506     E(BOND)=222.303    E(ANGL)=371.933    |
 | E(IMPR)=88.159     E(VDW )=18.371     E(CDIH)=79.632     E(NOE )=171.455    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1764.044        E(kin)=752.701       temperature=938.727    |
 | Etotal =1011.343   grad(E)=57.041     E(BOND)=222.069    E(ANGL)=402.642    |
 | E(IMPR)=104.773    E(VDW )=20.423     E(CDIH)=85.713     E(NOE )=175.723    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1705.772        E(kin)=820.724       temperature=1023.562   |
 | Etotal =885.048    grad(E)=56.834     E(BOND)=226.315    E(ANGL)=325.721    |
 | E(IMPR)=100.470    E(VDW )=18.848     E(CDIH)=70.679     E(NOE )=143.017    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1689.149        E(kin)=798.341       temperature=995.647    |
 | Etotal =890.808    grad(E)=50.127     E(BOND)=174.565    E(ANGL)=386.655    |
 | E(IMPR)=65.016     E(VDW )=20.349     E(CDIH)=91.125     E(NOE )=153.097    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1676.776        E(kin)=821.933       temperature=1025.069   |
 | Etotal =854.843    grad(E)=51.592     E(BOND)=172.206    E(ANGL)=348.722    |
 | E(IMPR)=85.672     E(VDW )=23.370     E(CDIH)=93.492     E(NOE )=131.381    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1705.685        E(kin)=811.219       temperature=1011.708   |
 | Etotal =894.465    grad(E)=56.216     E(BOND)=206.014    E(ANGL)=344.993    |
 | E(IMPR)=75.145     E(VDW )=27.234     E(CDIH)=87.196     E(NOE )=153.883    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1716.258        E(kin)=804.531       temperature=1003.366   |
 | Etotal =911.728    grad(E)=54.367     E(BOND)=184.231    E(ANGL)=325.377    |
 | E(IMPR)=111.645    E(VDW )=26.858     E(CDIH)=91.443     E(NOE )=172.174    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1671.764        E(kin)=792.041       temperature=987.790    |
 | Etotal =879.723    grad(E)=55.557     E(BOND)=204.445    E(ANGL)=359.469    |
 | E(IMPR)=67.845     E(VDW )=26.779     E(CDIH)=86.130     E(NOE )=135.055    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1699.130        E(kin)=819.121       temperature=1021.562   |
 | Etotal =880.009    grad(E)=53.058     E(BOND)=177.806    E(ANGL)=353.216    |
 | E(IMPR)=84.042     E(VDW )=23.452     E(CDIH)=91.995     E(NOE )=149.498    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1717.503        E(kin)=819.252       temperature=1021.726   |
 | Etotal =898.250    grad(E)=52.625     E(BOND)=184.996    E(ANGL)=356.148    |
 | E(IMPR)=86.433     E(VDW )=23.117     E(CDIH)=99.998     E(NOE )=147.559    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1729.705        E(kin)=825.734       temperature=1029.810   |
 | Etotal =903.970    grad(E)=53.133     E(BOND)=187.135    E(ANGL)=342.009    |
 | E(IMPR)=75.592     E(VDW )=23.074     E(CDIH)=109.426    E(NOE )=166.735    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1749.899        E(kin)=797.326       temperature=994.381    |
 | Etotal =952.573    grad(E)=57.616     E(BOND)=201.380    E(ANGL)=400.349    |
 | E(IMPR)=77.507     E(VDW )=22.211     E(CDIH)=93.639     E(NOE )=157.486    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1744.420        E(kin)=807.937       temperature=1007.614   |
 | Etotal =936.484    grad(E)=53.692     E(BOND)=192.521    E(ANGL)=360.164    |
 | E(IMPR)=99.448     E(VDW )=22.803     E(CDIH)=111.297    E(NOE )=150.252    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1749.900        E(kin)=795.458       temperature=992.051    |
 | Etotal =954.442    grad(E)=59.011     E(BOND)=228.487    E(ANGL)=386.242    |
 | E(IMPR)=75.985     E(VDW )=21.102     E(CDIH)=110.415    E(NOE )=132.211    |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1698.523        E(kin)=814.227       temperature=1015.459   |
 | Etotal =884.296    grad(E)=54.424     E(BOND)=209.725    E(ANGL)=327.008    |
 | E(IMPR)=96.197     E(VDW )=20.063     E(CDIH)=96.910     E(NOE )=134.392    |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1702.261        E(kin)=813.315       temperature=1014.322   |
 | Etotal =888.946    grad(E)=54.914     E(BOND)=201.422    E(ANGL)=333.837    |
 | E(IMPR)=104.944    E(VDW )=20.993     E(CDIH)=87.874     E(NOE )=139.877    |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1693.619        E(kin)=827.057       temperature=1031.460   |
 | Etotal =866.562    grad(E)=52.259     E(BOND)=200.838    E(ANGL)=325.834    |
 | E(IMPR)=80.712     E(VDW )=20.266     E(CDIH)=87.473     E(NOE )=151.438    |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1673.392        E(kin)=779.233       temperature=971.816    |
 | Etotal =894.159    grad(E)=54.555     E(BOND)=167.385    E(ANGL)=403.600    |
 | E(IMPR)=75.215     E(VDW )=19.301     E(CDIH)=88.745     E(NOE )=139.913    |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1677.585        E(kin)=832.057       temperature=1037.696   |
 | Etotal =845.528    grad(E)=54.395     E(BOND)=188.454    E(ANGL)=332.703    |
 | E(IMPR)=74.646     E(VDW )=20.536     E(CDIH)=86.247     E(NOE )=142.942    |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1650.053        E(kin)=782.911       temperature=976.403    |
 | Etotal =867.142    grad(E)=56.621     E(BOND)=232.226    E(ANGL)=320.258    |
 | E(IMPR)=84.394     E(VDW )=21.135     E(CDIH)=92.952     E(NOE )=116.176    |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1604.970        E(kin)=818.699       temperature=1021.036   |
 | Etotal =786.272    grad(E)=53.884     E(BOND)=208.350    E(ANGL)=317.450    |
 | E(IMPR)=79.674     E(VDW )=21.337     E(CDIH)=103.675    E(NOE )=55.786     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1593.797        E(kin)=831.288       temperature=1036.736   |
 | Etotal =762.509    grad(E)=51.447     E(BOND)=163.416    E(ANGL)=351.773    |
 | E(IMPR)=87.798     E(VDW )=22.172     E(CDIH)=96.927     E(NOE )=40.423     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1605.150        E(kin)=812.857       temperature=1013.750   |
 | Etotal =792.293    grad(E)=55.574     E(BOND)=183.807    E(ANGL)=351.573    |
 | E(IMPR)=114.102    E(VDW )=25.279     E(CDIH)=90.114     E(NOE )=27.419     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1610.424        E(kin)=769.701       temperature=959.929    |
 | Etotal =840.722    grad(E)=53.413     E(BOND)=205.080    E(ANGL)=369.166    |
 | E(IMPR)=102.073    E(VDW )=28.618     E(CDIH)=86.833     E(NOE )=48.951     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1629.234        E(kin)=798.682       temperature=996.073    |
 | Etotal =830.552    grad(E)=57.110     E(BOND)=190.390    E(ANGL)=392.304    |
 | E(IMPR)=69.363     E(VDW )=32.502     E(CDIH)=85.986     E(NOE )=60.007     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1633.674        E(kin)=825.415       temperature=1029.412   |
 | Etotal =808.260    grad(E)=54.683     E(BOND)=202.937    E(ANGL)=389.925    |
 | E(IMPR)=69.344     E(VDW )=34.386     E(CDIH)=85.559     E(NOE )=26.108     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1622.977        E(kin)=775.095       temperature=966.656    |
 | Etotal =847.882    grad(E)=57.463     E(BOND)=212.186    E(ANGL)=402.078    |
 | E(IMPR)=78.107     E(VDW )=37.022     E(CDIH)=87.721     E(NOE )=30.768     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1623.784        E(kin)=788.352       temperature=983.188    |
 | Etotal =835.432    grad(E)=56.444     E(BOND)=230.111    E(ANGL)=355.421    |
 | E(IMPR)=90.930     E(VDW )=40.071     E(CDIH)=96.456     E(NOE )=22.444     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1616.965        E(kin)=801.937       temperature=1000.132   |
 | Etotal =815.028    grad(E)=57.381     E(BOND)=184.695    E(ANGL)=368.480    |
 | E(IMPR)=85.171     E(VDW )=38.895     E(CDIH)=92.472     E(NOE )=45.315     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1652.978        E(kin)=773.942       temperature=965.217    |
 | Etotal =879.036    grad(E)=58.376     E(BOND)=249.474    E(ANGL)=346.566    |
 | E(IMPR)=95.794     E(VDW )=35.556     E(CDIH)=98.129     E(NOE )=53.516     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1612.706        E(kin)=817.295       temperature=1019.285   |
 | Etotal =795.411    grad(E)=57.901     E(BOND)=191.296    E(ANGL)=371.832    |
 | E(IMPR)=77.197     E(VDW )=37.194     E(CDIH)=89.096     E(NOE )=28.795     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1612.824        E(kin)=833.597       temperature=1039.616   |
 | Etotal =779.227    grad(E)=56.054     E(BOND)=185.018    E(ANGL)=345.528    |
 | E(IMPR)=80.936     E(VDW )=38.845     E(CDIH)=69.808     E(NOE )=59.090     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1594.354        E(kin)=778.799       temperature=971.275    |
 | Etotal =815.555    grad(E)=56.062     E(BOND)=224.496    E(ANGL)=357.461    |
 | E(IMPR)=86.689     E(VDW )=35.910     E(CDIH)=74.449     E(NOE )=36.551     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1650.639        E(kin)=791.194       temperature=986.734    |
 | Etotal =859.445    grad(E)=59.443     E(BOND)=214.737    E(ANGL)=381.336    |
 | E(IMPR)=92.806     E(VDW )=36.413     E(CDIH)=85.181     E(NOE )=48.973     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1578.060        E(kin)=838.871       temperature=1046.194   |
 | Etotal =739.189    grad(E)=52.859     E(BOND)=204.544    E(ANGL)=324.506    |
 | E(IMPR)=60.614     E(VDW )=35.053     E(CDIH)=62.264     E(NOE )=52.208     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1606.207        E(kin)=830.926       temperature=1036.285   |
 | Etotal =775.281    grad(E)=58.619     E(BOND)=199.146    E(ANGL)=374.645    |
 | E(IMPR)=78.871     E(VDW )=36.300     E(CDIH)=53.822     E(NOE )=32.497     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1545.231        E(kin)=830.586       temperature=1035.861   |
 | Etotal =714.645    grad(E)=53.508     E(BOND)=177.393    E(ANGL)=339.921    |
 | E(IMPR)=74.413     E(VDW )=39.441     E(CDIH)=55.681     E(NOE )=27.796     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1572.680        E(kin)=810.842       temperature=1011.237   |
 | Etotal =761.839    grad(E)=58.013     E(BOND)=224.669    E(ANGL)=320.372    |
 | E(IMPR)=75.407     E(VDW )=44.122     E(CDIH)=62.270     E(NOE )=34.999     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1548.580        E(kin)=807.753       temperature=1007.384   |
 | Etotal =740.827    grad(E)=56.512     E(BOND)=197.434    E(ANGL)=350.457    |
 | E(IMPR)=68.556     E(VDW )=45.063     E(CDIH)=46.323     E(NOE )=32.995     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1552.635        E(kin)=796.537       temperature=993.397    |
 | Etotal =756.098    grad(E)=57.491     E(BOND)=218.212    E(ANGL)=352.747    |
 | E(IMPR)=72.689     E(VDW )=48.077     E(CDIH)=50.125     E(NOE )=14.248     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1560.314        E(kin)=783.806       temperature=977.520    |
 | Etotal =776.508    grad(E)=58.005     E(BOND)=218.668    E(ANGL)=350.363    |
 | E(IMPR)=91.260     E(VDW )=52.596     E(CDIH)=46.274     E(NOE )=17.348     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1550.026        E(kin)=747.814       temperature=932.632    |
 | Etotal =802.212    grad(E)=59.122     E(BOND)=216.645    E(ANGL)=343.810    |
 | E(IMPR)=115.230    E(VDW )=54.216     E(CDIH)=47.014     E(NOE )=25.295     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1536.973        E(kin)=814.101       temperature=1015.302   |
 | Etotal =722.872    grad(E)=59.250     E(BOND)=213.824    E(ANGL)=330.834    |
 | E(IMPR)=57.403     E(VDW )=53.587     E(CDIH)=52.108     E(NOE )=15.117     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1522.148        E(kin)=813.465       temperature=1014.508   |
 | Etotal =708.683    grad(E)=56.257     E(BOND)=185.989    E(ANGL)=319.487    |
 | E(IMPR)=77.091     E(VDW )=52.555     E(CDIH)=60.659     E(NOE )=12.901     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1498.009        E(kin)=826.569       temperature=1030.851   |
 | Etotal =671.440    grad(E)=55.845     E(BOND)=189.854    E(ANGL)=310.615    |
 | E(IMPR)=58.719     E(VDW )=49.761     E(CDIH)=51.352     E(NOE )=11.140     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1509.990        E(kin)=811.120       temperature=1011.584   |
 | Etotal =698.870    grad(E)=56.178     E(BOND)=204.987    E(ANGL)=319.364    |
 | E(IMPR)=50.715     E(VDW )=48.063     E(CDIH)=51.472     E(NOE )=24.270     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1510.161        E(kin)=755.215       temperature=941.862    |
 | Etotal =754.947    grad(E)=58.664     E(BOND)=223.571    E(ANGL)=321.717    |
 | E(IMPR)=89.543     E(VDW )=53.053     E(CDIH)=40.174     E(NOE )=26.888     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1562.797        E(kin)=768.975       temperature=959.023    |
 | Etotal =793.823    grad(E)=59.374     E(BOND)=204.774    E(ANGL)=378.800    |
 | E(IMPR)=75.135     E(VDW )=58.133     E(CDIH)=58.941     E(NOE )=18.039     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1551.645        E(kin)=764.760       temperature=953.766    |
 | Etotal =786.885    grad(E)=60.896     E(BOND)=235.159    E(ANGL)=367.284    |
 | E(IMPR)=56.524     E(VDW )=58.822     E(CDIH)=56.562     E(NOE )=12.534     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1565.056        E(kin)=805.895       temperature=1005.067   |
 | Etotal =759.161    grad(E)=57.939     E(BOND)=203.423    E(ANGL)=344.888    |
 | E(IMPR)=73.384     E(VDW )=59.148     E(CDIH)=64.253     E(NOE )=14.065     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1619.523        E(kin)=789.050       temperature=984.059    |
 | Etotal =830.473    grad(E)=60.088     E(BOND)=219.323    E(ANGL)=377.497    |
 | E(IMPR)=91.586     E(VDW )=58.708     E(CDIH)=64.794     E(NOE )=18.566     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1578.206        E(kin)=788.336       temperature=983.169    |
 | Etotal =789.870    grad(E)=60.468     E(BOND)=243.688    E(ANGL)=318.050    |
 | E(IMPR)=90.370     E(VDW )=57.297     E(CDIH)=64.331     E(NOE )=16.134     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1612.227        E(kin)=773.387       temperature=964.525    |
 | Etotal =838.841    grad(E)=60.654     E(BOND)=267.388    E(ANGL)=346.082    |
 | E(IMPR)=72.473     E(VDW )=56.525     E(CDIH)=60.397     E(NOE )=35.976     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1625.334        E(kin)=809.412       temperature=1009.454   |
 | Etotal =815.922    grad(E)=58.687     E(BOND)=237.574    E(ANGL)=332.095    |
 | E(IMPR)=81.778     E(VDW )=56.631     E(CDIH)=60.748     E(NOE )=47.096     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1606.279        E(kin)=796.818       temperature=993.747    |
 | Etotal =809.461    grad(E)=61.093     E(BOND)=231.418    E(ANGL)=362.743    |
 | E(IMPR)=79.465     E(VDW )=60.941     E(CDIH)=49.240     E(NOE )=25.655     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1575.623        E(kin)=780.548       temperature=973.456    |
 | Etotal =795.075    grad(E)=61.427     E(BOND)=218.733    E(ANGL)=377.525    |
 | E(IMPR)=68.737     E(VDW )=57.406     E(CDIH)=47.423     E(NOE )=25.252     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1564.209        E(kin)=805.074       temperature=1004.043   |
 | Etotal =759.135    grad(E)=61.908     E(BOND)=247.746    E(ANGL)=313.907    |
 | E(IMPR)=66.408     E(VDW )=56.306     E(CDIH)=57.221     E(NOE )=17.546     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1536.831        E(kin)=815.625       temperature=1017.202   |
 | Etotal =721.206    grad(E)=58.682     E(BOND)=227.100    E(ANGL)=295.331    |
 | E(IMPR)=82.931     E(VDW )=52.094     E(CDIH)=45.773     E(NOE )=17.978     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1531.353        E(kin)=846.388       temperature=1055.568   |
 | Etotal =684.965    grad(E)=55.630     E(BOND)=182.314    E(ANGL)=321.559    |
 | E(IMPR)=75.024     E(VDW )=49.656     E(CDIH)=33.840     E(NOE )=22.573     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1569.651        E(kin)=796.066       temperature=992.809    |
 | Etotal =773.585    grad(E)=62.504     E(BOND)=223.304    E(ANGL)=342.011    |
 | E(IMPR)=95.869     E(VDW )=47.247     E(CDIH)=40.718     E(NOE )=24.437     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1566.405        E(kin)=826.051       temperature=1030.205   |
 | Etotal =740.354    grad(E)=58.562     E(BOND)=219.819    E(ANGL)=321.779    |
 | E(IMPR)=74.199     E(VDW )=42.615     E(CDIH)=55.077     E(NOE )=26.865     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1603.667        E(kin)=800.569       temperature=998.426    |
 | Etotal =803.098    grad(E)=62.548     E(BOND)=234.835    E(ANGL)=354.195    |
 | E(IMPR)=75.676     E(VDW )=43.674     E(CDIH)=60.942     E(NOE )=33.775     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1561.513        E(kin)=791.381       temperature=986.966    |
 | Etotal =770.132    grad(E)=62.048     E(BOND)=215.580    E(ANGL)=364.301    |
 | E(IMPR)=76.853     E(VDW )=39.315     E(CDIH)=65.495     E(NOE )=8.588      |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1538.003        E(kin)=837.783       temperature=1044.836   |
 | Etotal =700.220    grad(E)=58.822     E(BOND)=192.561    E(ANGL)=305.556    |
 | E(IMPR)=91.204     E(VDW )=34.667     E(CDIH)=54.787     E(NOE )=21.445     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1557.700        E(kin)=815.506       temperature=1017.054   |
 | Etotal =742.194    grad(E)=59.968     E(BOND)=224.517    E(ANGL)=307.305    |
 | E(IMPR)=106.269    E(VDW )=31.198     E(CDIH)=50.684     E(NOE )=22.221     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1574.739        E(kin)=794.132       temperature=990.398    |
 | Etotal =780.606    grad(E)=61.795     E(BOND)=224.075    E(ANGL)=358.714    |
 | E(IMPR)=98.806     E(VDW )=30.876     E(CDIH)=54.511     E(NOE )=13.625     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1602.514        E(kin)=804.091       temperature=1002.817   |
 | Etotal =798.423    grad(E)=62.461     E(BOND)=227.107    E(ANGL)=352.639    |
 | E(IMPR)=90.152     E(VDW )=31.499     E(CDIH)=65.757     E(NOE )=31.269     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1577.741        E(kin)=794.775       temperature=991.200    |
 | Etotal =782.965    grad(E)=63.413     E(BOND)=244.533    E(ANGL)=331.031    |
 | E(IMPR)=77.477     E(VDW )=27.714     E(CDIH)=70.725     E(NOE )=31.486     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1560.448        E(kin)=793.782       temperature=989.961    |
 | Etotal =766.666    grad(E)=60.421     E(BOND)=221.458    E(ANGL)=335.969    |
 | E(IMPR)=83.631     E(VDW )=24.674     E(CDIH)=73.259     E(NOE )=27.676     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1554.403        E(kin)=794.877       temperature=991.326    |
 | Etotal =759.526    grad(E)=61.314     E(BOND)=247.632    E(ANGL)=311.457    |
 | E(IMPR)=83.028     E(VDW )=24.636     E(CDIH)=79.507     E(NOE )=13.267     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1580.737        E(kin)=798.331       temperature=995.635    |
 | Etotal =782.405    grad(E)=63.140     E(BOND)=229.764    E(ANGL)=335.946    |
 | E(IMPR)=85.000     E(VDW )=23.318     E(CDIH)=89.021     E(NOE )=19.355     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1550.737        E(kin)=814.633       temperature=1015.965   |
 | Etotal =736.104    grad(E)=61.850     E(BOND)=226.119    E(ANGL)=320.372    |
 | E(IMPR)=69.185     E(VDW )=21.915     E(CDIH)=73.438     E(NOE )=25.074     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1561.112        E(kin)=773.077       temperature=964.139    |
 | Etotal =788.035    grad(E)=64.532     E(BOND)=259.502    E(ANGL)=337.736    |
 | E(IMPR)=68.505     E(VDW )=21.921     E(CDIH)=78.476     E(NOE )=21.895     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1593.361        E(kin)=803.646       temperature=1002.262   |
 | Etotal =789.715    grad(E)=65.161     E(BOND)=240.480    E(ANGL)=316.568    |
 | E(IMPR)=97.803     E(VDW )=22.806     E(CDIH)=83.273     E(NOE )=28.786     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1538.563        E(kin)=819.414       temperature=1021.928   |
 | Etotal =719.149    grad(E)=59.772     E(BOND)=215.023    E(ANGL)=304.232    |
 | E(IMPR)=78.611     E(VDW )=22.500     E(CDIH)=84.024     E(NOE )=14.759     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1538.965        E(kin)=829.091       temperature=1033.996   |
 | Etotal =709.874    grad(E)=60.648     E(BOND)=238.329    E(ANGL)=303.723    |
 | E(IMPR)=71.963     E(VDW )=22.349     E(CDIH)=58.949     E(NOE )=14.562     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1526.871        E(kin)=794.809       temperature=991.241    |
 | Etotal =732.062    grad(E)=63.474     E(BOND)=219.153    E(ANGL)=364.972    |
 | E(IMPR)=54.720     E(VDW )=18.394     E(CDIH)=61.258     E(NOE )=13.565     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1557.821        E(kin)=831.157       temperature=1036.573   |
 | Etotal =726.664    grad(E)=62.305     E(BOND)=231.579    E(ANGL)=329.671    |
 | E(IMPR)=73.174     E(VDW )=18.512     E(CDIH)=61.076     E(NOE )=12.652     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1541.786        E(kin)=785.495       temperature=979.626    |
 | Etotal =756.292    grad(E)=64.880     E(BOND)=272.743    E(ANGL)=323.217    |
 | E(IMPR)=55.856     E(VDW )=19.088     E(CDIH)=63.379     E(NOE )=22.009     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1526.545        E(kin)=858.804       temperature=1071.053   |
 | Etotal =667.741    grad(E)=62.020     E(BOND)=241.117    E(ANGL)=273.503    |
 | E(IMPR)=67.225     E(VDW )=19.062     E(CDIH)=43.364     E(NOE )=23.469     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1518.795        E(kin)=804.251       temperature=1003.017   |
 | Etotal =714.544    grad(E)=60.715     E(BOND)=216.315    E(ANGL)=321.022    |
 | E(IMPR)=86.231     E(VDW )=17.731     E(CDIH)=46.029     E(NOE )=27.217     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1558.416        E(kin)=787.484       temperature=982.107    |
 | Etotal =770.932    grad(E)=62.390     E(BOND)=236.813    E(ANGL)=366.783    |
 | E(IMPR)=82.004     E(VDW )=19.507     E(CDIH)=38.242     E(NOE )=27.583     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1558.201        E(kin)=783.166       temperature=976.721    |
 | Etotal =775.035    grad(E)=66.077     E(BOND)=249.810    E(ANGL)=344.637    |
 | E(IMPR)=101.278    E(VDW )=20.479     E(CDIH)=41.334     E(NOE )=17.498     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1576.538        E(kin)=819.479       temperature=1022.009   |
 | Etotal =757.059    grad(E)=61.298     E(BOND)=223.618    E(ANGL)=354.619    |
 | E(IMPR)=88.528     E(VDW )=23.384     E(CDIH)=49.183     E(NOE )=17.728     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1579.144        E(kin)=794.491       temperature=990.845    |
 | Etotal =784.653    grad(E)=63.729     E(BOND)=243.124    E(ANGL)=378.609    |
 | E(IMPR)=82.895     E(VDW )=23.483     E(CDIH)=39.644     E(NOE )=16.898     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1572.018        E(kin)=827.984       temperature=1032.616   |
 | Etotal =744.034    grad(E)=60.291     E(BOND)=226.656    E(ANGL)=343.247    |
 | E(IMPR)=75.441     E(VDW )=23.231     E(CDIH)=42.106     E(NOE )=33.352     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1550.987        E(kin)=774.697       temperature=966.159    |
 | Etotal =776.290    grad(E)=64.740     E(BOND)=261.381    E(ANGL)=353.058    |
 | E(IMPR)=86.879     E(VDW )=23.091     E(CDIH)=36.502     E(NOE )=15.379     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1550.911        E(kin)=815.697       temperature=1017.292   |
 | Etotal =735.214    grad(E)=60.605     E(BOND)=231.273    E(ANGL)=356.864    |
 | E(IMPR)=69.401     E(VDW )=20.668     E(CDIH)=36.748     E(NOE )=20.260     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1528.963        E(kin)=835.534       temperature=1042.031   |
 | Etotal =693.430    grad(E)=61.759     E(BOND)=214.091    E(ANGL)=319.139    |
 | E(IMPR)=74.065     E(VDW )=17.925     E(CDIH)=29.840     E(NOE )=38.370     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1528.184        E(kin)=800.602       temperature=998.466    |
 | Etotal =727.582    grad(E)=63.686     E(BOND)=249.504    E(ANGL)=320.789    |
 | E(IMPR)=62.401     E(VDW )=18.174     E(CDIH)=30.925     E(NOE )=45.789     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1516.115        E(kin)=803.216       temperature=1001.727   |
 | Etotal =712.898    grad(E)=65.557     E(BOND)=243.203    E(ANGL)=316.905    |
 | E(IMPR)=69.450     E(VDW )=18.474     E(CDIH)=26.669     E(NOE )=38.197     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1538.417        E(kin)=818.999       temperature=1021.410   |
 | Etotal =719.418    grad(E)=61.459     E(BOND)=246.617    E(ANGL)=305.806    |
 | E(IMPR)=56.008     E(VDW )=16.753     E(CDIH)=44.016     E(NOE )=50.218     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1555.502        E(kin)=782.169       temperature=975.478    |
 | Etotal =773.333    grad(E)=65.643     E(BOND)=260.160    E(ANGL)=322.399    |
 | E(IMPR)=93.219     E(VDW )=16.190     E(CDIH)=51.631     E(NOE )=29.734     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1574.674        E(kin)=785.468       temperature=979.592    |
 | Etotal =789.206    grad(E)=65.493     E(BOND)=262.876    E(ANGL)=369.122    |
 | E(IMPR)=58.443     E(VDW )=16.858     E(CDIH)=41.465     E(NOE )=40.442     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1520.615        E(kin)=767.915       temperature=957.701    |
 | Etotal =752.700    grad(E)=63.762     E(BOND)=252.308    E(ANGL)=343.388    |
 | E(IMPR)=64.289     E(VDW )=17.894     E(CDIH)=36.771     E(NOE )=38.050     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1509.273        E(kin)=783.419       temperature=977.037    |
 | Etotal =725.854    grad(E)=63.115     E(BOND)=246.013    E(ANGL)=314.844    |
 | E(IMPR)=64.811     E(VDW )=19.120     E(CDIH)=43.464     E(NOE )=37.603     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1527.827        E(kin)=796.806       temperature=993.732    |
 | Etotal =731.021    grad(E)=62.162     E(BOND)=247.012    E(ANGL)=339.945    |
 | E(IMPR)=59.488     E(VDW )=21.670     E(CDIH)=32.950     E(NOE )=29.955     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1542.860        E(kin)=817.019       temperature=1018.941   |
 | Etotal =725.841    grad(E)=61.889     E(BOND)=235.664    E(ANGL)=311.344    |
 | E(IMPR)=73.008     E(VDW )=23.648     E(CDIH)=38.174     E(NOE )=44.001     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1519.442        E(kin)=786.366       temperature=980.712    |
 | Etotal =733.077    grad(E)=64.593     E(BOND)=250.218    E(ANGL)=311.839    |
 | E(IMPR)=71.785     E(VDW )=23.604     E(CDIH)=51.473     E(NOE )=24.159     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1525.961        E(kin)=821.536       temperature=1024.574   |
 | Etotal =704.425    grad(E)=61.171     E(BOND)=238.505    E(ANGL)=300.404    |
 | E(IMPR)=84.228     E(VDW )=25.034     E(CDIH)=46.069     E(NOE )=10.187     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1521.432        E(kin)=757.356       temperature=944.532    |
 | Etotal =764.076    grad(E)=62.740     E(BOND)=236.938    E(ANGL)=341.793    |
 | E(IMPR)=76.381     E(VDW )=25.277     E(CDIH)=60.978     E(NOE )=22.709     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1548.011        E(kin)=832.287       temperature=1037.982   |
 | Etotal =715.725    grad(E)=60.993     E(BOND)=214.253    E(ANGL)=325.253    |
 | E(IMPR)=55.835     E(VDW )=23.555     E(CDIH)=71.423     E(NOE )=25.406     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1537.712        E(kin)=754.175       temperature=940.565    |
 | Etotal =783.537    grad(E)=64.724     E(BOND)=271.369    E(ANGL)=339.711    |
 | E(IMPR)=76.750     E(VDW )=22.143     E(CDIH)=49.485     E(NOE )=24.079     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1510.352        E(kin)=788.001       temperature=982.751    |
 | Etotal =722.351    grad(E)=62.118     E(BOND)=248.146    E(ANGL)=318.072    |
 | E(IMPR)=73.719     E(VDW )=20.682     E(CDIH)=33.984     E(NOE )=27.747     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1479.566        E(kin)=824.202       temperature=1027.899   |
 | Etotal =655.364    grad(E)=62.761     E(BOND)=244.384    E(ANGL)=265.569    |
 | E(IMPR)=64.791     E(VDW )=19.275     E(CDIH)=43.221     E(NOE )=18.125     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1503.252        E(kin)=794.389       temperature=990.718    |
 | Etotal =708.864    grad(E)=64.455     E(BOND)=247.668    E(ANGL)=301.065    |
 | E(IMPR)=60.849     E(VDW )=17.092     E(CDIH)=52.457     E(NOE )=29.732     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1489.157        E(kin)=778.019       temperature=970.302    |
 | Etotal =711.138    grad(E)=64.883     E(BOND)=264.458    E(ANGL)=320.764    |
 | E(IMPR)=56.750     E(VDW )=15.612     E(CDIH)=38.579     E(NOE )=14.975     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1501.435        E(kin)=829.811       temperature=1034.894   |
 | Etotal =671.624    grad(E)=60.561     E(BOND)=210.804    E(ANGL)=299.193    |
 | E(IMPR)=76.646     E(VDW )=16.511     E(CDIH)=43.938     E(NOE )=24.531     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1518.840        E(kin)=789.981       temperature=985.220    |
 | Etotal =728.860    grad(E)=63.564     E(BOND)=249.555    E(ANGL)=312.645    |
 | E(IMPR)=79.384     E(VDW )=17.645     E(CDIH)=39.908     E(NOE )=29.723     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1515.388        E(kin)=789.303       temperature=984.375    |
 | Etotal =726.084    grad(E)=63.373     E(BOND)=242.966    E(ANGL)=326.154    |
 | E(IMPR)=82.701     E(VDW )=18.155     E(CDIH)=34.892     E(NOE )=21.217     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1523.891        E(kin)=798.274       temperature=995.564    |
 | Etotal =725.617    grad(E)=64.073     E(BOND)=242.564    E(ANGL)=327.630    |
 | E(IMPR)=80.114     E(VDW )=16.950     E(CDIH)=38.593     E(NOE )=19.766     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1515.788        E(kin)=786.177       temperature=980.477    |
 | Etotal =729.611    grad(E)=63.693     E(BOND)=231.122    E(ANGL)=340.120    |
 | E(IMPR)=77.182     E(VDW )=14.752     E(CDIH)=37.035     E(NOE )=29.399     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1534.380        E(kin)=807.573       temperature=1007.160   |
 | Etotal =726.808    grad(E)=63.854     E(BOND)=262.135    E(ANGL)=305.036    |
 | E(IMPR)=87.294     E(VDW )=16.045     E(CDIH)=39.604     E(NOE )=16.694     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1515.353        E(kin)=776.548       temperature=968.468    |
 | Etotal =738.805    grad(E)=62.477     E(BOND)=235.761    E(ANGL)=333.521    |
 | E(IMPR)=84.906     E(VDW )=15.612     E(CDIH)=32.180     E(NOE )=36.826     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1525.713        E(kin)=843.075       temperature=1051.437   |
 | Etotal =682.638    grad(E)=55.849     E(BOND)=197.408    E(ANGL)=317.099    |
 | E(IMPR)=80.028     E(VDW )=15.969     E(CDIH)=33.875     E(NOE )=38.258     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1523.033        E(kin)=771.327       temperature=961.957    |
 | Etotal =751.706    grad(E)=63.944     E(BOND)=282.561    E(ANGL)=320.340    |
 | E(IMPR)=70.149     E(VDW )=14.532     E(CDIH)=37.322     E(NOE )=26.801     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1529.219        E(kin)=796.750       temperature=993.663    |
 | Etotal =732.469    grad(E)=64.078     E(BOND)=236.908    E(ANGL)=326.446    |
 | E(IMPR)=85.888     E(VDW )=14.663     E(CDIH)=36.671     E(NOE )=31.894     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1506.192        E(kin)=827.625       temperature=1032.168   |
 | Etotal =678.567    grad(E)=61.755     E(BOND)=218.651    E(ANGL)=326.185    |
 | E(IMPR)=75.528     E(VDW )=14.119     E(CDIH)=30.303     E(NOE )=13.781     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1512.275        E(kin)=809.318       temperature=1009.337   |
 | Etotal =702.957    grad(E)=57.953     E(BOND)=212.232    E(ANGL)=335.521    |
 | E(IMPR)=97.884     E(VDW )=13.414     E(CDIH)=26.785     E(NOE )=17.121     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1547.982        E(kin)=801.395       temperature=999.456    |
 | Etotal =746.586    grad(E)=64.328     E(BOND)=248.270    E(ANGL)=332.560    |
 | E(IMPR)=95.134     E(VDW )=12.602     E(CDIH)=30.811     E(NOE )=27.209     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1539.767        E(kin)=822.404       temperature=1025.657   |
 | Etotal =717.362    grad(E)=63.476     E(BOND)=233.428    E(ANGL)=336.063    |
 | E(IMPR)=66.267     E(VDW )=13.993     E(CDIH)=39.134     E(NOE )=28.478     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1539.187        E(kin)=797.473       temperature=994.565    |
 | Etotal =741.713    grad(E)=64.771     E(BOND)=250.408    E(ANGL)=327.745    |
 | E(IMPR)=79.161     E(VDW )=15.014     E(CDIH)=43.743     E(NOE )=25.642     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1558.685        E(kin)=788.369       temperature=983.210    |
 | Etotal =770.316    grad(E)=65.088     E(BOND)=258.600    E(ANGL)=369.493    |
 | E(IMPR)=67.534     E(VDW )=14.530     E(CDIH)=41.940     E(NOE )=18.218     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1564.956        E(kin)=819.605       temperature=1022.166   |
 | Etotal =745.351    grad(E)=64.523     E(BOND)=237.862    E(ANGL)=342.907    |
 | E(IMPR)=67.926     E(VDW )=14.883     E(CDIH)=51.419     E(NOE )=30.354     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1544.740        E(kin)=817.696       temperature=1019.785   |
 | Etotal =727.043    grad(E)=63.847     E(BOND)=229.911    E(ANGL)=329.596    |
 | E(IMPR)=74.949     E(VDW )=14.773     E(CDIH)=54.704     E(NOE )=23.110     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1538.431        E(kin)=788.843       temperature=983.801    |
 | Etotal =749.589    grad(E)=64.264     E(BOND)=248.783    E(ANGL)=341.694    |
 | E(IMPR)=72.013     E(VDW )=16.985     E(CDIH)=53.764     E(NOE )=16.351     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1566.294        E(kin)=756.939       temperature=944.012    |
 | Etotal =809.355    grad(E)=67.621     E(BOND)=277.945    E(ANGL)=351.403    |
 | E(IMPR)=80.221     E(VDW )=16.083     E(CDIH)=46.807     E(NOE )=36.896     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1581.382        E(kin)=821.292       temperature=1024.270   |
 | Etotal =760.091    grad(E)=62.768     E(BOND)=216.348    E(ANGL)=363.648    |
 | E(IMPR)=80.653     E(VDW )=14.697     E(CDIH)=52.951     E(NOE )=31.794     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1560.775        E(kin)=771.563       temperature=962.251    |
 | Etotal =789.211    grad(E)=63.853     E(BOND)=249.851    E(ANGL)=367.082    |
 | E(IMPR)=74.373     E(VDW )=13.720     E(CDIH)=59.787     E(NOE )=24.398     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1583.441        E(kin)=816.573       temperature=1018.385   |
 | Etotal =766.868    grad(E)=64.901     E(BOND)=237.421    E(ANGL)=349.647    |
 | E(IMPR)=78.689     E(VDW )=15.008     E(CDIH)=63.461     E(NOE )=22.642     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1596.704        E(kin)=782.591       temperature=976.004    |
 | Etotal =814.113    grad(E)=64.752     E(BOND)=251.694    E(ANGL)=389.729    |
 | E(IMPR)=77.306     E(VDW )=15.665     E(CDIH)=62.873     E(NOE )=16.846     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1577.031        E(kin)=824.193       temperature=1027.888   |
 | Etotal =752.838    grad(E)=62.780     E(BOND)=250.352    E(ANGL)=323.204    |
 | E(IMPR)=82.842     E(VDW )=14.595     E(CDIH)=56.687     E(NOE )=25.158     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1586.388        E(kin)=773.910       temperature=965.178    |
 | Etotal =812.478    grad(E)=65.714     E(BOND)=256.234    E(ANGL)=381.900    |
 | E(IMPR)=86.284     E(VDW )=14.350     E(CDIH)=51.470     E(NOE )=22.240     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1543.815        E(kin)=839.548       temperature=1047.037   |
 | Etotal =704.267    grad(E)=61.402     E(BOND)=208.275    E(ANGL)=321.126    |
 | E(IMPR)=81.061     E(VDW )=14.517     E(CDIH)=54.942     E(NOE )=24.345     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1545.495        E(kin)=833.301       temperature=1039.246   |
 | Etotal =712.194    grad(E)=62.177     E(BOND)=224.352    E(ANGL)=315.384    |
 | E(IMPR)=86.470     E(VDW )=14.892     E(CDIH)=43.372     E(NOE )=27.724     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1566.453        E(kin)=823.000       temperature=1026.400   |
 | Etotal =743.453    grad(E)=62.961     E(BOND)=241.081    E(ANGL)=345.218    |
 | E(IMPR)=78.691     E(VDW )=15.598     E(CDIH)=34.193     E(NOE )=28.672     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1565.653        E(kin)=815.216       temperature=1016.693   |
 | Etotal =750.436    grad(E)=62.354     E(BOND)=223.883    E(ANGL)=351.068    |
 | E(IMPR)=98.830     E(VDW )=14.188     E(CDIH)=33.890     E(NOE )=28.577     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1567.898        E(kin)=811.900       temperature=1012.557   |
 | Etotal =755.998    grad(E)=64.705     E(BOND)=252.109    E(ANGL)=346.998    |
 | E(IMPR)=77.837     E(VDW )=17.545     E(CDIH)=29.120     E(NOE )=32.389     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1557.267        E(kin)=795.651       temperature=992.292    |
 | Etotal =761.616    grad(E)=63.939     E(BOND)=255.211    E(ANGL)=339.565    |
 | E(IMPR)=77.073     E(VDW )=19.864     E(CDIH)=38.011     E(NOE )=31.891     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1595.752        E(kin)=814.192       temperature=1015.415   |
 | Etotal =781.560    grad(E)=62.431     E(BOND)=263.828    E(ANGL)=344.919    |
 | E(IMPR)=73.255     E(VDW )=24.505     E(CDIH)=41.488     E(NOE )=33.565     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1606.726        E(kin)=825.968       temperature=1030.102   |
 | Etotal =780.758    grad(E)=60.773     E(BOND)=245.470    E(ANGL)=354.077    |
 | E(IMPR)=75.987     E(VDW )=31.234     E(CDIH)=40.336     E(NOE )=33.654     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1626.762        E(kin)=809.775       temperature=1009.907   |
 | Etotal =816.986    grad(E)=65.107     E(BOND)=289.589    E(ANGL)=352.367    |
 | E(IMPR)=90.750     E(VDW )=31.943     E(CDIH)=30.047     E(NOE )=22.290     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1603.746        E(kin)=773.774       temperature=965.008    |
 | Etotal =829.972    grad(E)=66.201     E(BOND)=275.534    E(ANGL)=386.842    |
 | E(IMPR)=81.983     E(VDW )=33.042     E(CDIH)=29.806     E(NOE )=22.765     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1604.209        E(kin)=834.801       temperature=1041.117   |
 | Etotal =769.409    grad(E)=63.462     E(BOND)=241.296    E(ANGL)=362.679    |
 | E(IMPR)=73.526     E(VDW )=34.482     E(CDIH)=31.106     E(NOE )=26.320     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1599.988        E(kin)=809.920       temperature=1010.088   |
 | Etotal =790.068    grad(E)=65.509     E(BOND)=255.564    E(ANGL)=371.127    |
 | E(IMPR)=87.171     E(VDW )=29.595     E(CDIH)=28.369     E(NOE )=18.243     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1584.004        E(kin)=806.332       temperature=1005.613   |
 | Etotal =777.672    grad(E)=63.304     E(BOND)=242.809    E(ANGL)=359.380    |
 | E(IMPR)=81.855     E(VDW )=24.408     E(CDIH)=38.586     E(NOE )=30.634     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1596.360        E(kin)=813.924       temperature=1015.081   |
 | Etotal =782.435    grad(E)=61.829     E(BOND)=225.674    E(ANGL)=383.096    |
 | E(IMPR)=99.257     E(VDW )=25.207     E(CDIH)=29.477     E(NOE )=19.723     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1630.490        E(kin)=756.129       temperature=943.003    |
 | Etotal =874.361    grad(E)=69.976     E(BOND)=287.950    E(ANGL)=402.820    |
 | E(IMPR)=97.784     E(VDW )=25.596     E(CDIH)=30.995     E(NOE )=29.216     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1646.369        E(kin)=835.839       temperature=1042.412   |
 | Etotal =810.530    grad(E)=63.435     E(BOND)=257.486    E(ANGL)=372.304    |
 | E(IMPR)=84.783     E(VDW )=26.406     E(CDIH)=34.266     E(NOE )=35.285     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1637.757        E(kin)=775.712       temperature=967.425    |
 | Etotal =862.045    grad(E)=68.286     E(BOND)=274.811    E(ANGL)=414.896    |
 | E(IMPR)=91.581     E(VDW )=25.019     E(CDIH)=35.304     E(NOE )=20.434     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1617.267        E(kin)=837.038       temperature=1043.907   |
 | Etotal =780.229    grad(E)=63.458     E(BOND)=262.515    E(ANGL)=329.205    |
 | E(IMPR)=102.401    E(VDW )=27.306     E(CDIH)=34.914     E(NOE )=23.887     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1608.308        E(kin)=823.976       temperature=1027.617   |
 | Etotal =784.332    grad(E)=62.670     E(BOND)=264.763    E(ANGL)=336.678    |
 | E(IMPR)=82.427     E(VDW )=25.185     E(CDIH)=50.475     E(NOE )=24.803     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1626.587        E(kin)=809.298       temperature=1009.312   |
 | Etotal =817.288    grad(E)=65.385     E(BOND)=270.003    E(ANGL)=347.082    |
 | E(IMPR)=87.275     E(VDW )=26.167     E(CDIH)=56.247     E(NOE )=30.513     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1588.656        E(kin)=785.401       temperature=979.509    |
 | Etotal =803.255    grad(E)=66.432     E(BOND)=294.783    E(ANGL)=344.474    |
 | E(IMPR)=67.922     E(VDW )=29.997     E(CDIH)=44.533     E(NOE )=21.546     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1627.000        E(kin)=792.113       temperature=987.880    |
 | Etotal =834.887    grad(E)=66.412     E(BOND)=285.916    E(ANGL)=363.198    |
 | E(IMPR)=81.456     E(VDW )=31.810     E(CDIH)=50.453     E(NOE )=22.053     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1640.825        E(kin)=780.109       temperature=972.909    |
 | Etotal =860.716    grad(E)=66.024     E(BOND)=288.643    E(ANGL)=390.062    |
 | E(IMPR)=84.590     E(VDW )=30.466     E(CDIH)=53.690     E(NOE )=13.265     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1616.833        E(kin)=781.612       temperature=974.783    |
 | Etotal =835.221    grad(E)=66.399     E(BOND)=265.954    E(ANGL)=394.404    |
 | E(IMPR)=66.546     E(VDW )=28.835     E(CDIH)=51.827     E(NOE )=27.654     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1616.992        E(kin)=812.178       temperature=1012.903   |
 | Etotal =804.814    grad(E)=62.899     E(BOND)=228.249    E(ANGL)=402.508    |
 | E(IMPR)=60.550     E(VDW )=30.035     E(CDIH)=44.377     E(NOE )=39.095     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1630.898        E(kin)=809.304       temperature=1009.320   |
 | Etotal =821.593    grad(E)=66.103     E(BOND)=259.100    E(ANGL)=375.737    |
 | E(IMPR)=76.873     E(VDW )=28.236     E(CDIH)=60.096     E(NOE )=21.551     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1611.342        E(kin)=779.001       temperature=971.526    |
 | Etotal =832.342    grad(E)=66.405     E(BOND)=260.877    E(ANGL)=401.363    |
 | E(IMPR)=62.725     E(VDW )=28.809     E(CDIH)=48.953     E(NOE )=29.615     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1613.269        E(kin)=779.123       temperature=971.679    |
 | Etotal =834.146    grad(E)=65.435     E(BOND)=269.168    E(ANGL)=373.672    |
 | E(IMPR)=85.696     E(VDW )=28.049     E(CDIH)=54.847     E(NOE )=22.715     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1627.110        E(kin)=801.012       temperature=998.978    |
 | Etotal =826.097    grad(E)=68.256     E(BOND)=250.807    E(ANGL)=400.716    |
 | E(IMPR)=66.511     E(VDW )=26.748     E(CDIH)=51.315     E(NOE )=30.000     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1631.070        E(kin)=817.538       temperature=1019.589   |
 | Etotal =813.532    grad(E)=63.883     E(BOND)=238.543    E(ANGL)=380.671    |
 | E(IMPR)=90.742     E(VDW )=27.859     E(CDIH)=52.387     E(NOE )=23.329     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1594.426        E(kin)=757.650       temperature=944.900    |
 | Etotal =836.776    grad(E)=68.237     E(BOND)=282.053    E(ANGL)=381.171    |
 | E(IMPR)=78.755     E(VDW )=28.941     E(CDIH)=51.660     E(NOE )=14.197     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1619.122        E(kin)=753.855       temperature=940.167    |
 | Etotal =865.267    grad(E)=68.394     E(BOND)=304.618    E(ANGL)=361.886    |
 | E(IMPR)=84.072     E(VDW )=30.132     E(CDIH)=55.556     E(NOE )=29.002     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1623.971        E(kin)=832.094       temperature=1037.741   |
 | Etotal =791.877    grad(E)=65.861     E(BOND)=258.176    E(ANGL)=366.513    |
 | E(IMPR)=58.721     E(VDW )=30.963     E(CDIH)=56.986     E(NOE )=20.518     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1620.332        E(kin)=822.099       temperature=1025.277   |
 | Etotal =798.233    grad(E)=64.440     E(BOND)=258.886    E(ANGL)=361.397    |
 | E(IMPR)=66.269     E(VDW )=28.828     E(CDIH)=63.384     E(NOE )=19.469     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1646.425        E(kin)=763.326       temperature=951.979    |
 | Etotal =883.099    grad(E)=69.538     E(BOND)=304.878    E(ANGL)=372.188    |
 | E(IMPR)=84.916     E(VDW )=27.311     E(CDIH)=60.255     E(NOE )=33.551     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1616.713        E(kin)=767.084       temperature=956.664    |
 | Etotal =849.629    grad(E)=66.932     E(BOND)=292.145    E(ANGL)=381.773    |
 | E(IMPR)=65.328     E(VDW )=27.654     E(CDIH)=63.054     E(NOE )=19.675     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1630.226        E(kin)=794.696       temperature=991.101    |
 | Etotal =835.530    grad(E)=66.054     E(BOND)=257.643    E(ANGL)=379.310    |
 | E(IMPR)=76.872     E(VDW )=28.708     E(CDIH)=72.015     E(NOE )=20.983     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1643.512        E(kin)=808.445       temperature=1008.248   |
 | Etotal =835.067    grad(E)=66.383     E(BOND)=243.011    E(ANGL)=399.733    |
 | E(IMPR)=87.228     E(VDW )=26.972     E(CDIH)=54.271     E(NOE )=23.853     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1653.679        E(kin)=812.921       temperature=1013.830   |
 | Etotal =840.757    grad(E)=66.466     E(BOND)=295.513    E(ANGL)=363.997    |
 | E(IMPR)=64.626     E(VDW )=26.498     E(CDIH)=56.663     E(NOE )=33.461     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1638.761        E(kin)=826.367       temperature=1030.599   |
 | Etotal =812.394    grad(E)=63.347     E(BOND)=239.630    E(ANGL)=385.728    |
 | E(IMPR)=83.258     E(VDW )=25.580     E(CDIH)=51.463     E(NOE )=26.736     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1626.795        E(kin)=816.614       temperature=1018.436   |
 | Etotal =810.180    grad(E)=68.033     E(BOND)=258.515    E(ANGL)=371.699    |
 | E(IMPR)=71.153     E(VDW )=22.932     E(CDIH)=60.546     E(NOE )=25.336     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1611.924        E(kin)=779.520       temperature=972.174    |
 | Etotal =832.404    grad(E)=70.291     E(BOND)=250.435    E(ANGL)=402.936    |
 | E(IMPR)=68.800     E(VDW )=21.292     E(CDIH)=59.787     E(NOE )=29.152     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1579.035        E(kin)=796.922       temperature=993.877    |
 | Etotal =782.113    grad(E)=66.907     E(BOND)=256.042    E(ANGL)=339.186    |
 | E(IMPR)=85.978     E(VDW )=20.597     E(CDIH)=54.270     E(NOE )=26.039     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1581.975        E(kin)=794.459       temperature=990.806    |
 | Etotal =787.515    grad(E)=66.081     E(BOND)=273.095    E(ANGL)=350.365    |
 | E(IMPR)=59.666     E(VDW )=20.225     E(CDIH)=58.730     E(NOE )=25.434     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1614.685        E(kin)=814.294       temperature=1015.543   |
 | Etotal =800.391    grad(E)=67.417     E(BOND)=266.192    E(ANGL)=332.262    |
 | E(IMPR)=87.489     E(VDW )=22.161     E(CDIH)=64.137     E(NOE )=28.150     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1587.782        E(kin)=787.272       temperature=981.843    |
 | Etotal =800.509    grad(E)=63.819     E(BOND)=247.493    E(ANGL)=372.213    |
 | E(IMPR)=78.420     E(VDW )=22.717     E(CDIH)=57.813     E(NOE )=21.853     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1609.131        E(kin)=831.252       temperature=1036.691   |
 | Etotal =777.879    grad(E)=64.599     E(BOND)=243.538    E(ANGL)=350.219    |
 | E(IMPR)=84.193     E(VDW )=23.353     E(CDIH)=40.683     E(NOE )=35.894     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1597.175        E(kin)=819.489       temperature=1022.022   |
 | Etotal =777.686    grad(E)=63.250     E(BOND)=263.638    E(ANGL)=332.550    |
 | E(IMPR)=88.896     E(VDW )=21.590     E(CDIH)=43.078     E(NOE )=27.934     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1605.380        E(kin)=795.811       temperature=992.491    |
 | Etotal =809.569    grad(E)=64.524     E(BOND)=263.537    E(ANGL)=353.971    |
 | E(IMPR)=90.773     E(VDW )=22.347     E(CDIH)=48.330     E(NOE )=30.610     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1612.257        E(kin)=819.817       temperature=1022.430   |
 | Etotal =792.440    grad(E)=62.025     E(BOND)=224.496    E(ANGL)=370.251    |
 | E(IMPR)=99.765     E(VDW )=22.624     E(CDIH)=53.256     E(NOE )=22.049     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1594.160        E(kin)=797.741       temperature=994.899    |
 | Etotal =796.419    grad(E)=64.634     E(BOND)=272.227    E(ANGL)=352.543    |
 | E(IMPR)=74.632     E(VDW )=21.717     E(CDIH)=45.485     E(NOE )=29.814     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1621.219        E(kin)=812.537       temperature=1013.351   |
 | Etotal =808.682    grad(E)=66.716     E(BOND)=268.374    E(ANGL)=370.396    |
 | E(IMPR)=95.536     E(VDW )=20.710     E(CDIH)=37.578     E(NOE )=16.088     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1569.440        E(kin)=822.897       temperature=1026.272   |
 | Etotal =746.543    grad(E)=63.154     E(BOND)=262.306    E(ANGL)=330.343    |
 | E(IMPR)=78.096     E(VDW )=19.445     E(CDIH)=32.826     E(NOE )=23.527     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1589.976        E(kin)=782.472       temperature=975.856    |
 | Etotal =807.504    grad(E)=63.378     E(BOND)=237.726    E(ANGL)=381.154    |
 | E(IMPR)=93.407     E(VDW )=18.820     E(CDIH)=38.297     E(NOE )=38.099     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1590.900        E(kin)=801.439       temperature=999.511    |
 | Etotal =789.460    grad(E)=64.607     E(BOND)=246.130    E(ANGL)=365.614    |
 | E(IMPR)=95.353     E(VDW )=19.532     E(CDIH)=31.578     E(NOE )=31.254     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1613.539        E(kin)=768.258       temperature=958.129    |
 | Etotal =845.281    grad(E)=66.465     E(BOND)=267.679    E(ANGL)=402.754    |
 | E(IMPR)=91.359     E(VDW )=18.490     E(CDIH)=47.218     E(NOE )=17.782     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1592.436        E(kin)=813.852       temperature=1014.992   |
 | Etotal =778.584    grad(E)=63.582     E(BOND)=239.569    E(ANGL)=387.354    |
 | E(IMPR)=66.106     E(VDW )=18.497     E(CDIH)=43.439     E(NOE )=23.618     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1588.036        E(kin)=755.340       temperature=942.019    |
 | Etotal =832.695    grad(E)=67.616     E(BOND)=274.519    E(ANGL)=392.302    |
 | E(IMPR)=69.577     E(VDW )=17.779     E(CDIH)=44.761     E(NOE )=33.758     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1604.111        E(kin)=763.797       temperature=952.565    |
 | Etotal =840.314    grad(E)=66.775     E(BOND)=247.812    E(ANGL)=399.348    |
 | E(IMPR)=90.459     E(VDW )=21.077     E(CDIH)=43.003     E(NOE )=38.616     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1600.385        E(kin)=780.242       temperature=973.075    |
 | Etotal =820.143    grad(E)=64.358     E(BOND)=273.777    E(ANGL)=376.218    |
 | E(IMPR)=73.981     E(VDW )=22.100     E(CDIH)=52.945     E(NOE )=21.122     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1602.533        E(kin)=780.542       temperature=973.449    |
 | Etotal =821.990    grad(E)=65.553     E(BOND)=263.062    E(ANGL)=372.981    |
 | E(IMPR)=96.366     E(VDW )=23.587     E(CDIH)=40.676     E(NOE )=25.318     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1608.225        E(kin)=813.813       temperature=1014.943   |
 | Etotal =794.412    grad(E)=64.782     E(BOND)=253.739    E(ANGL)=366.706    |
 | E(IMPR)=83.450     E(VDW )=21.713     E(CDIH)=34.288     E(NOE )=34.515     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1611.764        E(kin)=771.391       temperature=962.036    |
 | Etotal =840.374    grad(E)=68.814     E(BOND)=279.786    E(ANGL)=390.144    |
 | E(IMPR)=94.894     E(VDW )=19.884     E(CDIH)=21.945     E(NOE )=33.720     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1624.185        E(kin)=773.811       temperature=965.054    |
 | Etotal =850.374    grad(E)=68.919     E(BOND)=289.272    E(ANGL)=372.555    |
 | E(IMPR)=102.862    E(VDW )=18.083     E(CDIH)=29.196     E(NOE )=38.407     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1594.881        E(kin)=794.028       temperature=990.268    |
 | Etotal =800.853    grad(E)=63.495     E(BOND)=242.278    E(ANGL)=368.758    |
 | E(IMPR)=88.146     E(VDW )=19.688     E(CDIH)=42.926     E(NOE )=39.057     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1610.032        E(kin)=758.303       temperature=945.714    |
 | Etotal =851.729    grad(E)=69.515     E(BOND)=266.316    E(ANGL)=395.605    |
 | E(IMPR)=91.633     E(VDW )=22.773     E(CDIH)=48.026     E(NOE )=27.377     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1594.788        E(kin)=807.098       temperature=1006.568   |
 | Etotal =787.690    grad(E)=63.668     E(BOND)=294.483    E(ANGL)=315.534    |
 | E(IMPR)=92.627     E(VDW )=23.688     E(CDIH)=34.575     E(NOE )=26.783     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1590.277        E(kin)=808.857       temperature=1008.761   |
 | Etotal =781.420    grad(E)=63.671     E(BOND)=261.211    E(ANGL)=358.313    |
 | E(IMPR)=86.240     E(VDW )=23.335     E(CDIH)=34.772     E(NOE )=17.550     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1584.230        E(kin)=830.087       temperature=1035.239   |
 | Etotal =754.142    grad(E)=61.938     E(BOND)=252.989    E(ANGL)=329.475    |
 | E(IMPR)=81.144     E(VDW )=21.280     E(CDIH)=33.101     E(NOE )=36.154     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1583.545        E(kin)=788.986       temperature=983.979    |
 | Etotal =794.560    grad(E)=65.030     E(BOND)=285.885    E(ANGL)=359.115    |
 | E(IMPR)=86.166     E(VDW )=19.240     E(CDIH)=28.256     E(NOE )=15.897     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1576.963        E(kin)=799.794       temperature=997.458    |
 | Etotal =777.169    grad(E)=65.500     E(BOND)=260.963    E(ANGL)=373.984    |
 | E(IMPR)=69.773     E(VDW )=19.951     E(CDIH)=27.973     E(NOE )=24.526     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1585.590        E(kin)=812.713       temperature=1013.571   |
 | Etotal =772.877    grad(E)=63.578     E(BOND)=297.901    E(ANGL)=325.175    |
 | E(IMPR)=75.908     E(VDW )=20.155     E(CDIH)=35.992     E(NOE )=17.747     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1571.924        E(kin)=843.410       temperature=1051.855   |
 | Etotal =728.513    grad(E)=62.767     E(BOND)=253.352    E(ANGL)=331.661    |
 | E(IMPR)=74.184     E(VDW )=22.274     E(CDIH)=35.568     E(NOE )=11.475     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1561.393        E(kin)=806.015       temperature=1005.218   |
 | Etotal =755.377    grad(E)=60.211     E(BOND)=226.989    E(ANGL)=368.473    |
 | E(IMPR)=79.060     E(VDW )=23.859     E(CDIH)=37.570     E(NOE )=19.426     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1587.723        E(kin)=811.397       temperature=1011.930   |
 | Etotal =776.325    grad(E)=62.216     E(BOND)=236.913    E(ANGL)=379.332    |
 | E(IMPR)=73.142     E(VDW )=23.358     E(CDIH)=36.445     E(NOE )=27.137     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1582.661        E(kin)=841.778       temperature=1049.819   |
 | Etotal =740.884    grad(E)=61.095     E(BOND)=242.773    E(ANGL)=346.801    |
 | E(IMPR)=72.395     E(VDW )=21.487     E(CDIH)=40.415     E(NOE )=17.012     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1574.766        E(kin)=822.170       temperature=1025.365   |
 | Etotal =752.596    grad(E)=64.563     E(BOND)=270.362    E(ANGL)=340.239    |
 | E(IMPR)=56.518     E(VDW )=20.524     E(CDIH)=35.751     E(NOE )=29.203     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1580.695        E(kin)=821.730       temperature=1024.816   |
 | Etotal =758.965    grad(E)=64.514     E(BOND)=268.382    E(ANGL)=331.139    |
 | E(IMPR)=74.597     E(VDW )=18.717     E(CDIH)=35.845     E(NOE )=30.285     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1560.838        E(kin)=825.071       temperature=1028.983   |
 | Etotal =735.767    grad(E)=62.005     E(BOND)=241.513    E(ANGL)=339.275    |
 | E(IMPR)=76.519     E(VDW )=18.045     E(CDIH)=35.929     E(NOE )=24.486     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1545.973        E(kin)=810.570       temperature=1010.898   |
 | Etotal =735.403    grad(E)=62.890     E(BOND)=216.702    E(ANGL)=383.467    |
 | E(IMPR)=68.193     E(VDW )=15.809     E(CDIH)=31.482     E(NOE )=19.749     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1563.827        E(kin)=820.229       temperature=1022.945   |
 | Etotal =743.597    grad(E)=64.330     E(BOND)=256.454    E(ANGL)=347.498    |
 | E(IMPR)=71.372     E(VDW )=15.246     E(CDIH)=33.064     E(NOE )=19.963     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1567.969        E(kin)=789.574       temperature=984.713    |
 | Etotal =778.395    grad(E)=63.532     E(BOND)=245.419    E(ANGL)=374.241    |
 | E(IMPR)=80.563     E(VDW )=15.641     E(CDIH)=39.772     E(NOE )=22.760     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1594.240        E(kin)=756.691       temperature=943.704    |
 | Etotal =837.548    grad(E)=69.265     E(BOND)=312.979    E(ANGL)=353.189    |
 | E(IMPR)=61.628     E(VDW )=16.449     E(CDIH)=47.676     E(NOE )=45.627     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1590.848        E(kin)=805.578       temperature=1004.673   |
 | Etotal =785.270    grad(E)=64.762     E(BOND)=261.952    E(ANGL)=357.606    |
 | E(IMPR)=90.052     E(VDW )=16.492     E(CDIH)=39.031     E(NOE )=20.137     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1552.301        E(kin)=853.734       temperature=1064.730   |
 | Etotal =698.567    grad(E)=62.441     E(BOND)=248.194    E(ANGL)=304.116    |
 | E(IMPR)=68.572     E(VDW )=14.105     E(CDIH)=39.706     E(NOE )=23.873     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1594.875        E(kin)=834.939       temperature=1041.290   |
 | Etotal =759.936    grad(E)=63.327     E(BOND)=247.423    E(ANGL)=342.931    |
 | E(IMPR)=74.996     E(VDW )=12.822     E(CDIH)=44.169     E(NOE )=37.595     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1564.109        E(kin)=777.902       temperature=970.156    |
 | Etotal =786.207    grad(E)=66.551     E(BOND)=287.643    E(ANGL)=334.960    |
 | E(IMPR)=72.160     E(VDW )=13.833     E(CDIH)=35.498     E(NOE )=42.114     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1573.252        E(kin)=834.083       temperature=1040.222   |
 | Etotal =739.169    grad(E)=66.846     E(BOND)=254.271    E(ANGL)=335.569    |
 | E(IMPR)=63.929     E(VDW )=14.679     E(CDIH)=27.652     E(NOE )=43.070     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1566.111        E(kin)=825.944       temperature=1030.072   |
 | Etotal =740.167    grad(E)=63.114     E(BOND)=256.921    E(ANGL)=317.671    |
 | E(IMPR)=86.638     E(VDW )=14.058     E(CDIH)=36.647     E(NOE )=28.232     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1567.927        E(kin)=786.776       temperature=981.224    |
 | Etotal =781.151    grad(E)=64.919     E(BOND)=269.941    E(ANGL)=368.004    |
 | E(IMPR)=71.675     E(VDW )=13.415     E(CDIH)=31.694     E(NOE )=26.421     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1549.586        E(kin)=812.368       temperature=1013.140   |
 | Etotal =737.218    grad(E)=64.763     E(BOND)=244.705    E(ANGL)=349.947    |
 | E(IMPR)=77.988     E(VDW )=12.080     E(CDIH)=27.513     E(NOE )=24.985     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1550.546        E(kin)=751.109       temperature=936.742    |
 | Etotal =799.437    grad(E)=65.233     E(BOND)=277.958    E(ANGL)=370.116    |
 | E(IMPR)=87.702     E(VDW )=12.707     E(CDIH)=21.568     E(NOE )=29.388     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1574.681        E(kin)=780.840       temperature=973.820    |
 | Etotal =793.842    grad(E)=65.954     E(BOND)=289.589    E(ANGL)=359.178    |
 | E(IMPR)=75.312     E(VDW )=13.089     E(CDIH)=30.590     E(NOE )=26.084     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1555.022        E(kin)=819.656       temperature=1022.229   |
 | Etotal =735.366    grad(E)=61.821     E(BOND)=239.035    E(ANGL)=339.022    |
 | E(IMPR)=79.131     E(VDW )=14.589     E(CDIH)=25.051     E(NOE )=38.538     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1554.729        E(kin)=804.699       temperature=1003.576   |
 | Etotal =750.031    grad(E)=63.500     E(BOND)=258.185    E(ANGL)=353.190    |
 | E(IMPR)=63.474     E(VDW )=18.670     E(CDIH)=26.631     E(NOE )=29.881     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1570.728        E(kin)=755.857       temperature=942.663    |
 | Etotal =814.871    grad(E)=66.069     E(BOND)=281.433    E(ANGL)=354.984    |
 | E(IMPR)=92.308     E(VDW )=21.569     E(CDIH)=41.534     E(NOE )=23.043     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1567.710        E(kin)=805.328       temperature=1004.361   |
 | Etotal =762.382    grad(E)=63.256     E(BOND)=245.664    E(ANGL)=360.071    |
 | E(IMPR)=76.800     E(VDW )=22.039     E(CDIH)=32.083     E(NOE )=25.725     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1574.454        E(kin)=807.140       temperature=1006.620   |
 | Etotal =767.314    grad(E)=66.916     E(BOND)=282.102    E(ANGL)=343.094    |
 | E(IMPR)=74.042     E(VDW )=21.301     E(CDIH)=24.858     E(NOE )=21.918     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1562.024        E(kin)=762.853       temperature=951.388    |
 | Etotal =799.172    grad(E)=67.751     E(BOND)=283.657    E(ANGL)=350.864    |
 | E(IMPR)=85.595     E(VDW )=19.264     E(CDIH)=29.417     E(NOE )=30.375     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1568.186        E(kin)=840.405       temperature=1048.107   |
 | Etotal =727.781    grad(E)=63.043     E(BOND)=231.085    E(ANGL)=340.916    |
 | E(IMPR)=75.731     E(VDW )=17.073     E(CDIH)=31.078     E(NOE )=31.897     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1562.809        E(kin)=786.769       temperature=981.215    |
 | Etotal =776.040    grad(E)=66.098     E(BOND)=251.616    E(ANGL)=376.494    |
 | E(IMPR)=67.361     E(VDW )=16.986     E(CDIH)=30.053     E(NOE )=33.531     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1593.824        E(kin)=820.843       temperature=1023.710   |
 | Etotal =772.981    grad(E)=65.539     E(BOND)=269.621    E(ANGL)=366.706    |
 | E(IMPR)=54.409     E(VDW )=17.364     E(CDIH)=38.127     E(NOE )=26.753     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1581.775        E(kin)=772.733       temperature=963.710    |
 | Etotal =809.042    grad(E)=66.637     E(BOND)=268.287    E(ANGL)=393.724    |
 | E(IMPR)=69.626     E(VDW )=16.592     E(CDIH)=27.604     E(NOE )=33.209     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1592.684        E(kin)=798.138       temperature=995.393    |
 | Etotal =794.546    grad(E)=64.464     E(BOND)=240.301    E(ANGL)=386.580    |
 | E(IMPR)=73.061     E(VDW )=16.570     E(CDIH)=32.707     E(NOE )=45.327     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1597.938        E(kin)=768.153       temperature=957.998    |
 | Etotal =829.785    grad(E)=65.862     E(BOND)=254.272    E(ANGL)=423.089    |
 | E(IMPR)=70.245     E(VDW )=16.423     E(CDIH)=27.002     E(NOE )=38.753     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1566.281        E(kin)=803.647       temperature=1002.264   |
 | Etotal =762.634    grad(E)=64.345     E(BOND)=255.342    E(ANGL)=378.140    |
 | E(IMPR)=66.238     E(VDW )=15.911     E(CDIH)=25.418     E(NOE )=21.584     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1595.226        E(kin)=805.364       temperature=1004.406   |
 | Etotal =789.862    grad(E)=68.805     E(BOND)=270.274    E(ANGL)=371.858    |
 | E(IMPR)=75.225     E(VDW )=16.848     E(CDIH)=42.460     E(NOE )=13.196     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1562.549        E(kin)=778.253       temperature=970.594    |
 | Etotal =784.296    grad(E)=65.520     E(BOND)=262.369    E(ANGL)=368.293    |
 | E(IMPR)=77.085     E(VDW )=16.071     E(CDIH)=48.504     E(NOE )=11.974     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1558.649        E(kin)=801.239       temperature=999.261    |
 | Etotal =757.410    grad(E)=66.817     E(BOND)=265.504    E(ANGL)=356.885    |
 | E(IMPR)=62.605     E(VDW )=17.729     E(CDIH)=37.634     E(NOE )=17.053     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1573.558        E(kin)=783.449       temperature=977.075    |
 | Etotal =790.109    grad(E)=63.941     E(BOND)=249.645    E(ANGL)=353.009    |
 | E(IMPR)=108.142    E(VDW )=18.626     E(CDIH)=32.169     E(NOE )=28.518     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1576.488        E(kin)=804.346       temperature=1003.136   |
 | Etotal =772.142    grad(E)=64.572     E(BOND)=258.775    E(ANGL)=351.429    |
 | E(IMPR)=87.029     E(VDW )=17.218     E(CDIH)=27.965     E(NOE )=29.726     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1560.483        E(kin)=812.928       temperature=1013.839   |
 | Etotal =747.554    grad(E)=64.140     E(BOND)=227.451    E(ANGL)=389.675    |
 | E(IMPR)=62.741     E(VDW )=16.959     E(CDIH)=23.731     E(NOE )=26.997     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1557.870        E(kin)=783.194       temperature=976.756    |
 | Etotal =774.676    grad(E)=66.096     E(BOND)=247.504    E(ANGL)=393.095    |
 | E(IMPR)=75.060     E(VDW )=16.644     E(CDIH)=22.938     E(NOE )=19.435     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1553.213        E(kin)=857.656       temperature=1069.621   |
 | Etotal =695.557    grad(E)=59.747     E(BOND)=236.852    E(ANGL)=311.762    |
 | E(IMPR)=82.276     E(VDW )=14.584     E(CDIH)=22.437     E(NOE )=27.645     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1578.347        E(kin)=820.074       temperature=1022.751   |
 | Etotal =758.273    grad(E)=63.579     E(BOND)=252.657    E(ANGL)=348.975    |
 | E(IMPR)=75.150     E(VDW )=15.510     E(CDIH)=36.666     E(NOE )=29.314     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1604.160        E(kin)=821.518       temperature=1024.552   |
 | Etotal =782.642    grad(E)=63.754     E(BOND)=250.779    E(ANGL)=393.990    |
 | E(IMPR)=69.049     E(VDW )=15.911     E(CDIH)=35.831     E(NOE )=17.082     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1589.939        E(kin)=821.704       temperature=1024.784   |
 | Etotal =768.235    grad(E)=63.091     E(BOND)=225.364    E(ANGL)=376.289    |
 | E(IMPR)=79.412     E(VDW )=15.653     E(CDIH)=38.744     E(NOE )=32.773     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1570.230        E(kin)=783.755       temperature=977.456    |
 | Etotal =786.475    grad(E)=66.805     E(BOND)=268.822    E(ANGL)=352.801    |
 | E(IMPR)=82.067     E(VDW )=15.418     E(CDIH)=34.912     E(NOE )=32.453     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1558.097        E(kin)=816.953       temperature=1018.858   |
 | Etotal =741.144    grad(E)=65.967     E(BOND)=276.722    E(ANGL)=333.178    |
 | E(IMPR)=71.339     E(VDW )=16.114     E(CDIH)=31.370     E(NOE )=12.421     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1568.834        E(kin)=760.776       temperature=948.798    |
 | Etotal =808.058    grad(E)=67.021     E(BOND)=277.355    E(ANGL)=357.369    |
 | E(IMPR)=95.061     E(VDW )=17.275     E(CDIH)=30.890     E(NOE )=30.107     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1558.271        E(kin)=790.139       temperature=985.417    |
 | Etotal =768.132    grad(E)=65.340     E(BOND)=236.447    E(ANGL)=389.679    |
 | E(IMPR)=65.704     E(VDW )=16.828     E(CDIH)=26.018     E(NOE )=33.456     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1579.791        E(kin)=802.415       temperature=1000.727   |
 | Etotal =777.377    grad(E)=65.817     E(BOND)=256.469    E(ANGL)=388.566    |
 | E(IMPR)=69.746     E(VDW )=18.487     E(CDIH)=27.401     E(NOE )=16.707     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1561.870        E(kin)=799.348       temperature=996.903    |
 | Etotal =762.522    grad(E)=63.767     E(BOND)=262.510    E(ANGL)=360.904    |
 | E(IMPR)=74.435     E(VDW )=19.275     E(CDIH)=27.271     E(NOE )=18.127     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1582.676        E(kin)=835.988       temperature=1042.598   |
 | Etotal =746.688    grad(E)=63.446     E(BOND)=258.008    E(ANGL)=321.708    |
 | E(IMPR)=90.664     E(VDW )=18.270     E(CDIH)=29.509     E(NOE )=28.528     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1573.146        E(kin)=839.267       temperature=1046.688   |
 | Etotal =733.879    grad(E)=64.990     E(BOND)=236.697    E(ANGL)=363.526    |
 | E(IMPR)=69.114     E(VDW )=20.191     E(CDIH)=23.525     E(NOE )=20.826     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1577.816        E(kin)=811.112       temperature=1011.574   |
 | Etotal =766.703    grad(E)=67.457     E(BOND)=272.983    E(ANGL)=338.947    |
 | E(IMPR)=78.255     E(VDW )=22.069     E(CDIH)=29.320     E(NOE )=25.129     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2763.806        E(kin)=790.973       temperature=986.457    |
 | Etotal =1972.833   grad(E)=158.945    E(BOND)=258.184    E(ANGL)=883.586    |
 | E(IMPR)=748.178    E(VDW )=22.184     E(CDIH)=36.251     E(NOE )=24.450     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1811.520        E(kin)=820.210       temperature=1022.921   |
 | Etotal =991.310    grad(E)=108.904    E(BOND)=269.884    E(ANGL)=427.226    |
 | E(IMPR)=199.028    E(VDW )=24.121     E(CDIH)=32.275     E(NOE )=38.775     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1747.939        E(kin)=780.482       temperature=973.374    |
 | Etotal =967.458    grad(E)=109.404    E(BOND)=244.310    E(ANGL)=438.011    |
 | E(IMPR)=204.594    E(VDW )=24.006     E(CDIH)=31.801     E(NOE )=24.736     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1717.136        E(kin)=797.336       temperature=994.393    |
 | Etotal =919.800    grad(E)=106.564    E(BOND)=283.528    E(ANGL)=392.230    |
 | E(IMPR)=164.945    E(VDW )=23.432     E(CDIH)=27.975     E(NOE )=27.691     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1724.663        E(kin)=802.908       temperature=1001.342   |
 | Etotal =921.755    grad(E)=99.994     E(BOND)=277.737    E(ANGL)=399.853    |
 | E(IMPR)=160.437    E(VDW )=22.986     E(CDIH)=22.652     E(NOE )=38.090     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1721.349        E(kin)=799.491       temperature=997.081    |
 | Etotal =921.858    grad(E)=101.726    E(BOND)=279.062    E(ANGL)=410.317    |
 | E(IMPR)=159.395    E(VDW )=22.462     E(CDIH)=27.456     E(NOE )=23.166     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1722.500        E(kin)=834.778       temperature=1041.089   |
 | Etotal =887.722    grad(E)=100.192    E(BOND)=269.150    E(ANGL)=434.377    |
 | E(IMPR)=117.520    E(VDW )=22.105     E(CDIH)=25.247     E(NOE )=19.322     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1708.151        E(kin)=797.861       temperature=995.048    |
 | Etotal =910.290    grad(E)=102.627    E(BOND)=286.336    E(ANGL)=406.627    |
 | E(IMPR)=146.404    E(VDW )=20.764     E(CDIH)=21.717     E(NOE )=28.441     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1708.394        E(kin)=782.832       temperature=976.305    |
 | Etotal =925.561    grad(E)=104.531    E(BOND)=292.091    E(ANGL)=416.976    |
 | E(IMPR)=144.131    E(VDW )=19.002     E(CDIH)=30.647     E(NOE )=22.713     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1708.275        E(kin)=810.092       temperature=1010.302   |
 | Etotal =898.183    grad(E)=97.226     E(BOND)=260.847    E(ANGL)=438.217    |
 | E(IMPR)=119.238    E(VDW )=19.410     E(CDIH)=31.306     E(NOE )=29.165     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1693.099        E(kin)=776.652       temperature=968.597    |
 | Etotal =916.447    grad(E)=97.449     E(BOND)=265.162    E(ANGL)=429.232    |
 | E(IMPR)=144.230    E(VDW )=18.603     E(CDIH)=36.127     E(NOE )=23.094     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1703.351        E(kin)=795.641       temperature=992.279    |
 | Etotal =907.711    grad(E)=102.842    E(BOND)=254.083    E(ANGL)=451.494    |
 | E(IMPR)=138.184    E(VDW )=18.410     E(CDIH)=28.633     E(NOE )=16.908     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1718.690        E(kin)=809.407       temperature=1009.447   |
 | Etotal =909.284    grad(E)=101.613    E(BOND)=282.844    E(ANGL)=417.566    |
 | E(IMPR)=135.847    E(VDW )=20.402     E(CDIH)=29.747     E(NOE )=22.877     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1711.360        E(kin)=791.231       temperature=986.779    |
 | Etotal =920.129    grad(E)=103.109    E(BOND)=301.915    E(ANGL)=428.787    |
 | E(IMPR)=114.172    E(VDW )=20.040     E(CDIH)=29.580     E(NOE )=25.634     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1724.761        E(kin)=800.316       temperature=998.110    |
 | Etotal =924.445    grad(E)=104.318    E(BOND)=273.703    E(ANGL)=451.012    |
 | E(IMPR)=126.189    E(VDW )=20.109     E(CDIH)=30.999     E(NOE )=22.433     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1728.552        E(kin)=810.121       temperature=1010.338   |
 | Etotal =918.431    grad(E)=103.016    E(BOND)=273.674    E(ANGL)=434.791    |
 | E(IMPR)=139.745    E(VDW )=19.487     E(CDIH)=37.630     E(NOE )=13.104     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1724.058        E(kin)=795.900       temperature=992.603    |
 | Etotal =928.157    grad(E)=101.820    E(BOND)=293.968    E(ANGL)=431.579    |
 | E(IMPR)=114.369    E(VDW )=19.604     E(CDIH)=42.650     E(NOE )=25.986     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1719.506        E(kin)=781.016       temperature=974.040    |
 | Etotal =938.490    grad(E)=104.846    E(BOND)=310.898    E(ANGL)=435.600    |
 | E(IMPR)=124.407    E(VDW )=19.000     E(CDIH)=34.436     E(NOE )=14.150     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1708.909        E(kin)=752.957       temperature=939.046    |
 | Etotal =955.952    grad(E)=104.391    E(BOND)=294.106    E(ANGL)=447.035    |
 | E(IMPR)=138.290    E(VDW )=19.659     E(CDIH)=41.736     E(NOE )=15.126     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1740.475        E(kin)=810.879       temperature=1011.283   |
 | Etotal =929.597    grad(E)=106.698    E(BOND)=310.057    E(ANGL)=404.243    |
 | E(IMPR)=133.987    E(VDW )=22.184     E(CDIH)=41.856     E(NOE )=17.270     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1728.597        E(kin)=778.028       temperature=970.313    |
 | Etotal =950.569    grad(E)=102.410    E(BOND)=261.323    E(ANGL)=466.437    |
 | E(IMPR)=144.581    E(VDW )=23.222     E(CDIH)=42.299     E(NOE )=12.707     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1736.244        E(kin)=834.415       temperature=1040.636   |
 | Etotal =901.829    grad(E)=103.981    E(BOND)=310.220    E(ANGL)=380.874    |
 | E(IMPR)=133.827    E(VDW )=24.256     E(CDIH)=38.132     E(NOE )=14.519     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1732.500        E(kin)=771.294       temperature=961.916    |
 | Etotal =961.206    grad(E)=104.028    E(BOND)=296.795    E(ANGL)=452.568    |
 | E(IMPR)=139.094    E(VDW )=23.880     E(CDIH)=38.470     E(NOE )=10.399     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1722.609        E(kin)=799.724       temperature=997.372    |
 | Etotal =922.885    grad(E)=100.383    E(BOND)=280.150    E(ANGL)=414.675    |
 | E(IMPR)=142.221    E(VDW )=24.648     E(CDIH)=45.050     E(NOE )=16.141     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1736.213        E(kin)=772.383       temperature=963.274    |
 | Etotal =963.830    grad(E)=103.574    E(BOND)=320.436    E(ANGL)=442.293    |
 | E(IMPR)=130.192    E(VDW )=24.340     E(CDIH)=38.102     E(NOE )=8.467      |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1738.480        E(kin)=803.301       temperature=1001.833   |
 | Etotal =935.179    grad(E)=101.741    E(BOND)=318.219    E(ANGL)=418.051    |
 | E(IMPR)=119.101    E(VDW )=24.795     E(CDIH)=40.761     E(NOE )=14.252     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1720.026        E(kin)=815.034       temperature=1016.466   |
 | Etotal =904.992    grad(E)=98.673     E(BOND)=301.333    E(ANGL)=436.361    |
 | E(IMPR)=96.572     E(VDW )=22.926     E(CDIH)=35.196     E(NOE )=12.604     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1739.122        E(kin)=802.402       temperature=1000.712   |
 | Etotal =936.720    grad(E)=104.277    E(BOND)=287.468    E(ANGL)=455.519    |
 | E(IMPR)=113.992    E(VDW )=22.710     E(CDIH)=40.714     E(NOE )=16.317     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1733.624        E(kin)=725.207       temperature=904.439    |
 | Etotal =1008.416   grad(E)=107.725    E(BOND)=316.439    E(ANGL)=482.052    |
 | E(IMPR)=131.468    E(VDW )=23.356     E(CDIH)=39.633     E(NOE )=15.469     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1732.231        E(kin)=764.660       temperature=953.642    |
 | Etotal =967.570    grad(E)=103.695    E(BOND)=300.096    E(ANGL)=474.500    |
 | E(IMPR)=107.308    E(VDW )=22.012     E(CDIH)=43.789     E(NOE )=19.865     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1713.965        E(kin)=801.804       temperature=999.966    |
 | Etotal =912.161    grad(E)=102.223    E(BOND)=289.869    E(ANGL)=429.404    |
 | E(IMPR)=125.237    E(VDW )=21.071     E(CDIH)=36.191     E(NOE )=10.390     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1722.740        E(kin)=839.051       temperature=1046.418   |
 | Etotal =883.690    grad(E)=103.274    E(BOND)=292.927    E(ANGL)=404.946    |
 | E(IMPR)=119.483    E(VDW )=19.339     E(CDIH)=29.047     E(NOE )=17.947     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1716.850        E(kin)=795.058       temperature=991.552    |
 | Etotal =921.793    grad(E)=100.993    E(BOND)=307.807    E(ANGL)=442.380    |
 | E(IMPR)=115.393    E(VDW )=18.496     E(CDIH)=26.718     E(NOE )=11.000     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1710.206        E(kin)=770.709       temperature=961.186    |
 | Etotal =939.497    grad(E)=105.473    E(BOND)=296.450    E(ANGL)=434.052    |
 | E(IMPR)=137.544    E(VDW )=18.226     E(CDIH)=27.492     E(NOE )=25.733     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1717.429        E(kin)=771.965       temperature=962.752    |
 | Etotal =945.464    grad(E)=102.058    E(BOND)=320.514    E(ANGL)=459.642    |
 | E(IMPR)=87.653     E(VDW )=18.684     E(CDIH)=31.418     E(NOE )=27.554     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1732.062        E(kin)=800.640       temperature=998.514    |
 | Etotal =931.422    grad(E)=104.443    E(BOND)=285.410    E(ANGL)=447.857    |
 | E(IMPR)=127.920    E(VDW )=19.169     E(CDIH)=35.260     E(NOE )=15.805     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1745.830        E(kin)=790.654       temperature=986.060    |
 | Etotal =955.176    grad(E)=102.654    E(BOND)=303.380    E(ANGL)=464.562    |
 | E(IMPR)=121.640    E(VDW )=20.163     E(CDIH)=27.159     E(NOE )=18.272     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1730.571        E(kin)=799.262       temperature=996.795    |
 | Etotal =931.309    grad(E)=101.849    E(BOND)=266.183    E(ANGL)=475.689    |
 | E(IMPR)=109.675    E(VDW )=20.108     E(CDIH)=38.193     E(NOE )=21.461     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1755.507        E(kin)=784.516       temperature=978.405    |
 | Etotal =970.991    grad(E)=102.781    E(BOND)=320.622    E(ANGL)=442.267    |
 | E(IMPR)=117.819    E(VDW )=20.868     E(CDIH)=40.501     E(NOE )=28.914     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1726.265        E(kin)=863.855       temperature=1077.352   |
 | Etotal =862.410    grad(E)=92.069     E(BOND)=311.113    E(ANGL)=377.350    |
 | E(IMPR)=95.288     E(VDW )=18.162     E(CDIH)=38.750     E(NOE )=21.746     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1734.655        E(kin)=820.600       temperature=1023.407   |
 | Etotal =914.055    grad(E)=99.101     E(BOND)=322.670    E(ANGL)=406.984    |
 | E(IMPR)=102.444    E(VDW )=18.177     E(CDIH)=29.079     E(NOE )=34.702     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1736.922        E(kin)=782.024       temperature=975.297    |
 | Etotal =954.898    grad(E)=101.717    E(BOND)=323.694    E(ANGL)=471.868    |
 | E(IMPR)=95.752     E(VDW )=19.759     E(CDIH)=26.639     E(NOE )=17.187     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1725.149        E(kin)=782.206       temperature=975.525    |
 | Etotal =942.943    grad(E)=102.927    E(BOND)=284.150    E(ANGL)=468.296    |
 | E(IMPR)=110.639    E(VDW )=19.569     E(CDIH)=29.704     E(NOE )=30.583     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1733.122        E(kin)=735.357       temperature=917.096    |
 | Etotal =997.765    grad(E)=102.715    E(BOND)=316.781    E(ANGL)=457.802    |
 | E(IMPR)=137.423    E(VDW )=19.221     E(CDIH)=33.593     E(NOE )=32.945     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1727.691        E(kin)=797.646       temperature=994.780    |
 | Etotal =930.044    grad(E)=103.317    E(BOND)=309.921    E(ANGL)=437.906    |
 | E(IMPR)=106.859    E(VDW )=18.245     E(CDIH)=30.205     E(NOE )=26.909     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1721.008        E(kin)=808.337       temperature=1008.113   |
 | Etotal =912.671    grad(E)=99.314     E(BOND)=288.967    E(ANGL)=416.876    |
 | E(IMPR)=139.198    E(VDW )=18.138     E(CDIH)=26.595     E(NOE )=22.898     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1695.242        E(kin)=765.932       temperature=955.228    |
 | Etotal =929.309    grad(E)=101.373    E(BOND)=322.089    E(ANGL)=433.523    |
 | E(IMPR)=115.434    E(VDW )=16.555     E(CDIH)=23.265     E(NOE )=18.442     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1708.596        E(kin)=808.494       temperature=1008.309   |
 | Etotal =900.103    grad(E)=101.134    E(BOND)=291.831    E(ANGL)=423.759    |
 | E(IMPR)=120.705    E(VDW )=16.083     E(CDIH)=27.292     E(NOE )=20.432     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1695.412        E(kin)=795.943       temperature=992.656    |
 | Etotal =899.469    grad(E)=96.624     E(BOND)=308.334    E(ANGL)=407.821    |
 | E(IMPR)=118.250    E(VDW )=14.425     E(CDIH)=25.423     E(NOE )=25.216     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1698.299        E(kin)=774.612       temperature=966.053    |
 | Etotal =923.687    grad(E)=98.989     E(BOND)=286.210    E(ANGL)=479.631    |
 | E(IMPR)=93.841     E(VDW )=16.264     E(CDIH)=23.692     E(NOE )=24.048     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1695.477        E(kin)=807.269       temperature=1006.781   |
 | Etotal =888.208    grad(E)=96.566     E(BOND)=320.131    E(ANGL)=410.271    |
 | E(IMPR)=100.257    E(VDW )=14.417     E(CDIH)=29.705     E(NOE )=13.427     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1698.903        E(kin)=821.645       temperature=1024.711   |
 | Etotal =877.258    grad(E)=97.454     E(BOND)=271.468    E(ANGL)=431.916    |
 | E(IMPR)=106.548    E(VDW )=15.633     E(CDIH)=27.691     E(NOE )=24.002     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1724.532        E(kin)=793.749       temperature=989.919    |
 | Etotal =930.784    grad(E)=98.644     E(BOND)=303.722    E(ANGL)=428.627    |
 | E(IMPR)=116.267    E(VDW )=15.313     E(CDIH)=28.569     E(NOE )=38.286     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1725.045        E(kin)=809.833       temperature=1009.979   |
 | Etotal =915.212    grad(E)=98.805     E(BOND)=305.418    E(ANGL)=424.994    |
 | E(IMPR)=107.765    E(VDW )=14.785     E(CDIH)=32.272     E(NOE )=29.979     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1718.561        E(kin)=805.979       temperature=1005.172   |
 | Etotal =912.583    grad(E)=100.417    E(BOND)=317.551    E(ANGL)=424.272    |
 | E(IMPR)=96.058     E(VDW )=15.257     E(CDIH)=28.042     E(NOE )=31.403     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1699.604        E(kin)=794.425       temperature=990.763    |
 | Etotal =905.179    grad(E)=98.998     E(BOND)=294.681    E(ANGL)=429.985    |
 | E(IMPR)=115.537    E(VDW )=14.812     E(CDIH)=27.169     E(NOE )=22.993     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1723.515        E(kin)=779.525       temperature=972.180    |
 | Etotal =943.990    grad(E)=102.927    E(BOND)=313.882    E(ANGL)=451.009    |
 | E(IMPR)=119.222    E(VDW )=13.730     E(CDIH)=26.694     E(NOE )=19.454     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1680.307        E(kin)=775.121       temperature=966.688    |
 | Etotal =905.186    grad(E)=96.707     E(BOND)=300.935    E(ANGL)=448.048    |
 | E(IMPR)=94.213     E(VDW )=16.184     E(CDIH)=23.253     E(NOE )=22.554     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1708.491        E(kin)=830.301       temperature=1035.505   |
 | Etotal =878.190    grad(E)=99.984     E(BOND)=268.761    E(ANGL)=457.379    |
 | E(IMPR)=90.110     E(VDW )=17.360     E(CDIH)=29.263     E(NOE )=15.317     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1680.433        E(kin)=846.669       temperature=1055.918   |
 | Etotal =833.764    grad(E)=91.035     E(BOND)=253.981    E(ANGL)=414.523    |
 | E(IMPR)=95.439     E(VDW )=19.373     E(CDIH)=28.596     E(NOE )=21.852     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1727.236        E(kin)=811.786       temperature=1012.414   |
 | Etotal =915.451    grad(E)=102.363    E(BOND)=312.693    E(ANGL)=430.726    |
 | E(IMPR)=102.831    E(VDW )=19.833     E(CDIH)=29.853     E(NOE )=19.515     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1695.131        E(kin)=817.026       temperature=1018.949   |
 | Etotal =878.105    grad(E)=100.980    E(BOND)=305.519    E(ANGL)=394.713    |
 | E(IMPR)=121.632    E(VDW )=18.948     E(CDIH)=28.544     E(NOE )=8.748      |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1711.177        E(kin)=806.843       temperature=1006.250   |
 | Etotal =904.334    grad(E)=96.417     E(BOND)=299.093    E(ANGL)=451.163    |
 | E(IMPR)=96.627     E(VDW )=17.319     E(CDIH)=31.066     E(NOE )=9.067      |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1713.141        E(kin)=801.281       temperature=999.313    |
 | Etotal =911.860    grad(E)=102.298    E(BOND)=312.814    E(ANGL)=415.988    |
 | E(IMPR)=114.939    E(VDW )=16.379     E(CDIH)=43.445     E(NOE )=8.294      |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1710.291        E(kin)=783.526       temperature=977.170    |
 | Etotal =926.765    grad(E)=98.795     E(BOND)=360.412    E(ANGL)=401.690    |
 | E(IMPR)=97.080     E(VDW )=16.180     E(CDIH)=28.278     E(NOE )=23.125     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1707.393        E(kin)=844.048       temperature=1052.650   |
 | Etotal =863.345    grad(E)=100.689    E(BOND)=305.600    E(ANGL)=374.628    |
 | E(IMPR)=121.409    E(VDW )=17.660     E(CDIH)=25.018     E(NOE )=19.030     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1711.555        E(kin)=794.296       temperature=990.602    |
 | Etotal =917.259    grad(E)=99.527     E(BOND)=290.842    E(ANGL)=461.931    |
 | E(IMPR)=108.286    E(VDW )=17.264     E(CDIH)=25.496     E(NOE )=13.439     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1690.723        E(kin)=779.047       temperature=971.585    |
 | Etotal =911.676    grad(E)=101.572    E(BOND)=279.033    E(ANGL)=442.870    |
 | E(IMPR)=130.287    E(VDW )=14.937     E(CDIH)=25.447     E(NOE )=19.100     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1714.742        E(kin)=795.698       temperature=992.350    |
 | Etotal =919.044    grad(E)=100.342    E(BOND)=297.070    E(ANGL)=443.726    |
 | E(IMPR)=119.657    E(VDW )=14.407     E(CDIH)=28.009     E(NOE )=16.175     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1690.663        E(kin)=835.981       temperature=1042.589   |
 | Etotal =854.682    grad(E)=97.295     E(BOND)=300.490    E(ANGL)=394.854    |
 | E(IMPR)=100.448    E(VDW )=13.990     E(CDIH)=26.934     E(NOE )=17.966     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1719.672        E(kin)=797.484       temperature=994.578    |
 | Etotal =922.188    grad(E)=97.911     E(BOND)=310.207    E(ANGL)=439.057    |
 | E(IMPR)=110.851    E(VDW )=15.760     E(CDIH)=29.983     E(NOE )=16.331     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1729.427        E(kin)=772.224       temperature=963.075    |
 | Etotal =957.203    grad(E)=103.903    E(BOND)=330.616    E(ANGL)=443.711    |
 | E(IMPR)=116.052    E(VDW )=15.179     E(CDIH)=32.283     E(NOE )=19.363     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1694.520        E(kin)=823.964       temperature=1027.602   |
 | Etotal =870.556    grad(E)=99.868     E(BOND)=310.511    E(ANGL)=386.776    |
 | E(IMPR)=117.712    E(VDW )=14.353     E(CDIH)=25.023     E(NOE )=16.181     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1703.901        E(kin)=796.510       temperature=993.363    |
 | Etotal =907.391    grad(E)=100.533    E(BOND)=300.381    E(ANGL)=442.102    |
 | E(IMPR)=114.244    E(VDW )=14.420     E(CDIH)=23.748     E(NOE )=12.496     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1700.094        E(kin)=775.162       temperature=966.739    |
 | Etotal =924.932    grad(E)=103.748    E(BOND)=326.128    E(ANGL)=417.522    |
 | E(IMPR)=124.609    E(VDW )=17.000     E(CDIH)=25.318     E(NOE )=14.354     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1706.269        E(kin)=835.613       temperature=1042.130   |
 | Etotal =870.656    grad(E)=98.314     E(BOND)=288.783    E(ANGL)=398.778    |
 | E(IMPR)=115.434    E(VDW )=17.125     E(CDIH)=37.965     E(NOE )=12.571     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1732.562        E(kin)=784.346       temperature=978.193    |
 | Etotal =948.215    grad(E)=105.325    E(BOND)=287.393    E(ANGL)=466.273    |
 | E(IMPR)=127.274    E(VDW )=17.057     E(CDIH)=35.357     E(NOE )=14.861     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1718.858        E(kin)=840.046       temperature=1047.659   |
 | Etotal =878.812    grad(E)=97.113     E(BOND)=304.755    E(ANGL)=379.126    |
 | E(IMPR)=124.837    E(VDW )=16.780     E(CDIH)=28.696     E(NOE )=24.618     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1724.906        E(kin)=824.806       temperature=1028.652   |
 | Etotal =900.100    grad(E)=101.414    E(BOND)=254.244    E(ANGL)=469.200    |
 | E(IMPR)=106.724    E(VDW )=16.129     E(CDIH)=33.766     E(NOE )=20.037     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1721.300        E(kin)=791.755       temperature=987.433    |
 | Etotal =929.545    grad(E)=102.370    E(BOND)=294.732    E(ANGL)=446.193    |
 | E(IMPR)=120.127    E(VDW )=15.990     E(CDIH)=36.305     E(NOE )=16.199     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1729.216        E(kin)=773.436       temperature=964.587    |
 | Etotal =955.780    grad(E)=106.411    E(BOND)=331.488    E(ANGL)=435.141    |
 | E(IMPR)=114.608    E(VDW )=17.889     E(CDIH)=34.689     E(NOE )=21.966     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1713.036        E(kin)=824.274       temperature=1027.990   |
 | Etotal =888.761    grad(E)=101.887    E(BOND)=266.202    E(ANGL)=431.540    |
 | E(IMPR)=112.544    E(VDW )=19.070     E(CDIH)=33.304     E(NOE )=26.101     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1734.779        E(kin)=780.944       temperature=973.950    |
 | Etotal =953.835    grad(E)=106.769    E(BOND)=330.313    E(ANGL)=417.312    |
 | E(IMPR)=133.388    E(VDW )=18.366     E(CDIH)=34.619     E(NOE )=19.838     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1707.315        E(kin)=825.755       temperature=1029.836   |
 | Etotal =881.561    grad(E)=101.648    E(BOND)=311.801    E(ANGL)=404.109    |
 | E(IMPR)=104.280    E(VDW )=18.496     E(CDIH)=25.795     E(NOE )=17.080     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1709.247        E(kin)=810.178       temperature=1010.409   |
 | Etotal =899.069    grad(E)=103.112    E(BOND)=272.377    E(ANGL)=458.321    |
 | E(IMPR)=106.395    E(VDW )=17.337     E(CDIH)=24.377     E(NOE )=20.262     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1710.061        E(kin)=826.927       temperature=1031.298   |
 | Etotal =883.134    grad(E)=96.702     E(BOND)=287.265    E(ANGL)=434.934    |
 | E(IMPR)=87.160     E(VDW )=15.224     E(CDIH)=28.152     E(NOE )=30.399     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1702.936        E(kin)=765.616       temperature=954.835    |
 | Etotal =937.319    grad(E)=100.711    E(BOND)=299.427    E(ANGL)=452.897    |
 | E(IMPR)=110.384    E(VDW )=16.771     E(CDIH)=33.367     E(NOE )=24.473     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1735.851        E(kin)=792.550       temperature=988.425    |
 | Etotal =943.301    grad(E)=102.481    E(BOND)=290.287    E(ANGL)=447.839    |
 | E(IMPR)=137.170    E(VDW )=17.757     E(CDIH)=32.820     E(NOE )=17.428     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1709.360        E(kin)=816.012       temperature=1017.685   |
 | Etotal =893.348    grad(E)=101.056    E(BOND)=305.897    E(ANGL)=418.804    |
 | E(IMPR)=106.143    E(VDW )=15.856     E(CDIH)=29.458     E(NOE )=17.189     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1689.478        E(kin)=818.030       temperature=1020.201   |
 | Etotal =871.448    grad(E)=100.145    E(BOND)=295.733    E(ANGL)=403.689    |
 | E(IMPR)=105.502    E(VDW )=15.464     E(CDIH)=31.000     E(NOE )=20.061     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1706.483        E(kin)=772.136       temperature=962.965    |
 | Etotal =934.347    grad(E)=103.751    E(BOND)=324.291    E(ANGL)=455.835    |
 | E(IMPR)=84.944     E(VDW )=16.233     E(CDIH)=31.822     E(NOE )=21.221     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1725.447        E(kin)=817.617       temperature=1019.687   |
 | Etotal =907.830    grad(E)=104.278    E(BOND)=276.008    E(ANGL)=438.147    |
 | E(IMPR)=122.400    E(VDW )=15.600     E(CDIH)=35.032     E(NOE )=20.643     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1726.901        E(kin)=795.873       temperature=992.569    |
 | Etotal =931.028    grad(E)=106.246    E(BOND)=281.805    E(ANGL)=451.172    |
 | E(IMPR)=126.999    E(VDW )=14.402     E(CDIH)=35.713     E(NOE )=20.937     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1728.949        E(kin)=850.736       temperature=1060.991   |
 | Etotal =878.212    grad(E)=101.606    E(BOND)=289.941    E(ANGL)=407.895    |
 | E(IMPR)=107.978    E(VDW )=15.468     E(CDIH)=44.953     E(NOE )=11.977     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1744.439        E(kin)=802.633       temperature=1001.000   |
 | Etotal =941.806    grad(E)=106.872    E(BOND)=317.509    E(ANGL)=425.921    |
 | E(IMPR)=115.908    E(VDW )=15.300     E(CDIH)=51.669     E(NOE )=15.498     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1718.821        E(kin)=848.182       temperature=1057.806   |
 | Etotal =870.639    grad(E)=100.080    E(BOND)=299.833    E(ANGL)=389.839    |
 | E(IMPR)=104.602    E(VDW )=14.077     E(CDIH)=42.383     E(NOE )=19.905     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1700.810        E(kin)=800.687       temperature=998.573    |
 | Etotal =900.122    grad(E)=102.483    E(BOND)=308.163    E(ANGL)=401.807    |
 | E(IMPR)=121.007    E(VDW )=13.984     E(CDIH)=34.511     E(NOE )=20.650     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1716.900        E(kin)=790.043       temperature=985.298    |
 | Etotal =926.857    grad(E)=106.222    E(BOND)=316.050    E(ANGL)=426.315    |
 | E(IMPR)=115.804    E(VDW )=14.464     E(CDIH)=35.715     E(NOE )=18.510     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1708.014        E(kin)=782.806       temperature=976.272    |
 | Etotal =925.208    grad(E)=104.650    E(BOND)=304.626    E(ANGL)=414.421    |
 | E(IMPR)=125.936    E(VDW )=14.029     E(CDIH)=45.205     E(NOE )=20.991     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1716.472        E(kin)=774.531       temperature=965.953    |
 | Etotal =941.941    grad(E)=106.237    E(BOND)=346.961    E(ANGL)=394.035    |
 | E(IMPR)=127.901    E(VDW )=13.101     E(CDIH)=37.557     E(NOE )=22.387     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1730.948        E(kin)=828.742       temperature=1033.562   |
 | Etotal =902.206    grad(E)=103.602    E(BOND)=282.686    E(ANGL)=410.786    |
 | E(IMPR)=133.860    E(VDW )=13.585     E(CDIH)=30.111     E(NOE )=31.179     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1779.038        E(kin)=810.894       temperature=1011.302   |
 | Etotal =968.143    grad(E)=111.478    E(BOND)=271.814    E(ANGL)=480.626    |
 | E(IMPR)=140.402    E(VDW )=12.968     E(CDIH)=37.086     E(NOE )=25.247     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1764.936        E(kin)=780.305       temperature=973.154    |
 | Etotal =984.631    grad(E)=109.777    E(BOND)=277.947    E(ANGL)=464.514    |
 | E(IMPR)=164.137    E(VDW )=13.842     E(CDIH)=39.788     E(NOE )=24.402     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1746.334        E(kin)=768.377       temperature=958.277    |
 | Etotal =977.957    grad(E)=106.698    E(BOND)=299.283    E(ANGL)=458.046    |
 | E(IMPR)=128.442    E(VDW )=14.817     E(CDIH)=45.651     E(NOE )=31.718     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1732.097        E(kin)=820.533       temperature=1023.323   |
 | Etotal =911.564    grad(E)=101.703    E(BOND)=304.011    E(ANGL)=418.731    |
 | E(IMPR)=116.703    E(VDW )=14.473     E(CDIH)=41.426     E(NOE )=16.221     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1695.822        E(kin)=813.173       temperature=1014.144   |
 | Etotal =882.649    grad(E)=99.310     E(BOND)=304.863    E(ANGL)=385.762    |
 | E(IMPR)=120.901    E(VDW )=14.281     E(CDIH)=32.988     E(NOE )=23.854     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1699.578        E(kin)=787.287       temperature=981.861    |
 | Etotal =912.291    grad(E)=102.505    E(BOND)=286.747    E(ANGL)=440.562    |
 | E(IMPR)=110.640    E(VDW )=15.107     E(CDIH)=36.279     E(NOE )=22.957     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1711.327        E(kin)=812.744       temperature=1013.610   |
 | Etotal =898.583    grad(E)=101.023    E(BOND)=289.104    E(ANGL)=409.035    |
 | E(IMPR)=121.950    E(VDW )=14.654     E(CDIH)=38.306     E(NOE )=25.534     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1733.842        E(kin)=810.173       temperature=1010.403   |
 | Etotal =923.668    grad(E)=101.956    E(BOND)=321.819    E(ANGL)=412.808    |
 | E(IMPR)=109.853    E(VDW )=15.015     E(CDIH)=42.284     E(NOE )=21.888     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1720.454        E(kin)=830.484       temperature=1035.734   |
 | Etotal =889.970    grad(E)=100.433    E(BOND)=337.143    E(ANGL)=365.794    |
 | E(IMPR)=103.824    E(VDW )=15.115     E(CDIH)=47.761     E(NOE )=20.333     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1732.223        E(kin)=786.115       temperature=980.399    |
 | Etotal =946.108    grad(E)=106.854    E(BOND)=311.321    E(ANGL)=435.841    |
 | E(IMPR)=118.732    E(VDW )=13.519     E(CDIH)=50.444     E(NOE )=16.251     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1729.528        E(kin)=804.806       temperature=1003.709   |
 | Etotal =924.722    grad(E)=100.854    E(BOND)=293.993    E(ANGL)=417.989    |
 | E(IMPR)=125.870    E(VDW )=11.936     E(CDIH)=51.204     E(NOE )=23.731     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1715.251        E(kin)=817.853       temperature=1019.981   |
 | Etotal =897.397    grad(E)=99.476     E(BOND)=292.137    E(ANGL)=392.735    |
 | E(IMPR)=131.566    E(VDW )=12.180     E(CDIH)=51.842     E(NOE )=16.937     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1702.834        E(kin)=820.895       temperature=1023.775   |
 | Etotal =881.939    grad(E)=98.103     E(BOND)=292.863    E(ANGL)=402.460    |
 | E(IMPR)=106.628    E(VDW )=11.991     E(CDIH)=48.061     E(NOE )=19.937     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1719.066        E(kin)=790.314       temperature=985.636    |
 | Etotal =928.753    grad(E)=102.867    E(BOND)=310.341    E(ANGL)=418.523    |
 | E(IMPR)=126.340    E(VDW )=12.920     E(CDIH)=46.006     E(NOE )=14.622     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1701.917        E(kin)=839.325       temperature=1046.760   |
 | Etotal =862.591    grad(E)=94.188     E(BOND)=302.430    E(ANGL)=394.416    |
 | E(IMPR)=96.942     E(VDW )=14.060     E(CDIH)=43.198     E(NOE )=11.545     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1717.500        E(kin)=778.315       temperature=970.671    |
 | Etotal =939.185    grad(E)=107.113    E(BOND)=327.186    E(ANGL)=432.099    |
 | E(IMPR)=107.815    E(VDW )=14.145     E(CDIH)=38.144     E(NOE )=19.796     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1683.361        E(kin)=814.531       temperature=1015.838   |
 | Etotal =868.830    grad(E)=96.621     E(BOND)=284.181    E(ANGL)=415.009    |
 | E(IMPR)=104.297    E(VDW )=15.258     E(CDIH)=36.380     E(NOE )=13.705     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1696.795        E(kin)=830.367       temperature=1035.588   |
 | Etotal =866.428    grad(E)=102.335    E(BOND)=270.480    E(ANGL)=407.674    |
 | E(IMPR)=127.071    E(VDW )=14.491     E(CDIH)=31.515     E(NOE )=15.197     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1688.755        E(kin)=800.118       temperature=997.863    |
 | Etotal =888.637    grad(E)=102.902    E(BOND)=322.506    E(ANGL)=397.486    |
 | E(IMPR)=103.724    E(VDW )=15.639     E(CDIH)=34.383     E(NOE )=14.899     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1691.089        E(kin)=778.784       temperature=971.257    |
 | Etotal =912.304    grad(E)=107.648    E(BOND)=288.147    E(ANGL)=444.037    |
 | E(IMPR)=113.155    E(VDW )=15.401     E(CDIH)=28.512     E(NOE )=23.053     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1683.551        E(kin)=807.831       temperature=1007.482   |
 | Etotal =875.720    grad(E)=98.451     E(BOND)=295.030    E(ANGL)=429.557    |
 | E(IMPR)=93.188     E(VDW )=15.177     E(CDIH)=26.872     E(NOE )=15.895     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1709.005        E(kin)=783.607       temperature=977.272    |
 | Etotal =925.398    grad(E)=102.831    E(BOND)=307.576    E(ANGL)=444.145    |
 | E(IMPR)=115.486    E(VDW )=14.294     E(CDIH)=30.312     E(NOE )=13.586     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1704.838        E(kin)=772.712       temperature=963.684    |
 | Etotal =932.125    grad(E)=103.585    E(BOND)=329.096    E(ANGL)=428.981    |
 | E(IMPR)=109.409    E(VDW )=16.138     E(CDIH)=38.608     E(NOE )=9.893      |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1709.126        E(kin)=802.950       temperature=1001.395   |
 | Etotal =906.176    grad(E)=102.633    E(BOND)=306.035    E(ANGL)=420.919    |
 | E(IMPR)=107.951    E(VDW )=14.686     E(CDIH)=40.955     E(NOE )=15.631     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1707.242        E(kin)=772.651       temperature=963.608    |
 | Etotal =934.591    grad(E)=104.320    E(BOND)=301.576    E(ANGL)=466.751    |
 | E(IMPR)=109.673    E(VDW )=14.522     E(CDIH)=26.902     E(NOE )=15.166     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1713.441        E(kin)=812.311       temperature=1013.069   |
 | Etotal =901.130    grad(E)=101.917    E(BOND)=342.030    E(ANGL)=399.982    |
 | E(IMPR)=92.406     E(VDW )=14.106     E(CDIH)=31.582     E(NOE )=21.023     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1728.200        E(kin)=768.642       temperature=958.608    |
 | Etotal =959.558    grad(E)=103.558    E(BOND)=340.677    E(ANGL)=415.435    |
 | E(IMPR)=115.441    E(VDW )=13.401     E(CDIH)=33.281     E(NOE )=41.323     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1732.797        E(kin)=796.919       temperature=993.873    |
 | Etotal =935.878    grad(E)=106.863    E(BOND)=335.996    E(ANGL)=416.622    |
 | E(IMPR)=98.516     E(VDW )=13.788     E(CDIH)=35.160     E(NOE )=35.796     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1736.255        E(kin)=786.165       temperature=980.462    |
 | Etotal =950.089    grad(E)=107.177    E(BOND)=345.338    E(ANGL)=404.791    |
 | E(IMPR)=121.559    E(VDW )=14.932     E(CDIH)=32.302     E(NOE )=31.167     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1710.333        E(kin)=817.136       temperature=1019.087   |
 | Etotal =893.197    grad(E)=99.708     E(BOND)=311.601    E(ANGL)=413.718    |
 | E(IMPR)=93.247     E(VDW )=16.185     E(CDIH)=29.024     E(NOE )=29.422     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1714.604        E(kin)=801.933       temperature=1000.126   |
 | Etotal =912.671    grad(E)=102.104    E(BOND)=317.287    E(ANGL)=404.550    |
 | E(IMPR)=123.415    E(VDW )=17.225     E(CDIH)=31.637     E(NOE )=18.558     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1711.894        E(kin)=837.904       temperature=1044.988   |
 | Etotal =873.990    grad(E)=100.689    E(BOND)=326.160    E(ANGL)=378.315    |
 | E(IMPR)=109.819    E(VDW )=18.209     E(CDIH)=21.885     E(NOE )=19.602     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1694.047        E(kin)=778.318       temperature=970.675    |
 | Etotal =915.730    grad(E)=105.604    E(BOND)=316.134    E(ANGL)=404.093    |
 | E(IMPR)=133.424    E(VDW )=17.526     E(CDIH)=20.447     E(NOE )=24.105     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2527.303        E(kin)=824.072       temperature=1027.737   |
 | Etotal =1703.232   grad(E)=114.869    E(BOND)=319.950    E(ANGL)=380.948    |
 | E(IMPR)=119.882    E(VDW )=11.923     E(CDIH)=848.167    E(NOE )=22.361     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1672.687        E(kin)=773.997       temperature=965.286    |
 | Etotal =898.690    grad(E)=81.550     E(BOND)=262.568    E(ANGL)=388.554    |
 | E(IMPR)=83.298     E(VDW )=12.808     E(CDIH)=35.466     E(NOE )=115.997    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01609     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1677.120        E(kin)=773.997       temperature=965.286    |
 | Etotal =903.123    grad(E)=81.552     E(BOND)=262.568    E(ANGL)=388.554    |
 | E(IMPR)=83.298     E(VDW )=17.240     E(CDIH)=35.466     E(NOE )=115.997    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1476.431        E(kin)=731.508       temperature=912.296    |
 | Etotal =744.923    grad(E)=75.428     E(BOND)=214.781    E(ANGL)=330.592    |
 | E(IMPR)=74.551     E(VDW )=13.475     E(CDIH)=18.858     E(NOE )=92.666     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01366     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1480.880        E(kin)=731.508       temperature=912.296    |
 | Etotal =749.372    grad(E)=75.431     E(BOND)=214.781    E(ANGL)=330.592    |
 | E(IMPR)=74.551     E(VDW )=17.924     E(CDIH)=18.858     E(NOE )=92.666     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1437.195        E(kin)=677.749       temperature=845.251    |
 | Etotal =759.446    grad(E)=80.371     E(BOND)=203.283    E(ANGL)=347.180    |
 | E(IMPR)=74.954     E(VDW )=29.864     E(CDIH)=24.247     E(NOE )=79.917     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994413     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1447.663        E(kin)=677.749       temperature=845.251    |
 | Etotal =769.914    grad(E)=80.370     E(BOND)=203.283    E(ANGL)=347.180    |
 | E(IMPR)=74.954     E(VDW )=40.332     E(CDIH)=24.247     E(NOE )=79.917     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1369.575        E(kin)=647.506       temperature=807.534    |
 | Etotal =722.068    grad(E)=81.220     E(BOND)=178.374    E(ANGL)=326.301    |
 | E(IMPR)=101.142    E(VDW )=24.422     E(CDIH)=20.982     E(NOE )=70.848     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00942     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1377.723        E(kin)=647.506       temperature=807.534    |
 | Etotal =730.217    grad(E)=81.229     E(BOND)=178.374    E(ANGL)=326.301    |
 | E(IMPR)=101.142    E(VDW )=32.570     E(CDIH)=20.982     E(NOE )=70.848     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1250.330        E(kin)=594.247       temperature=741.111    |
 | Etotal =656.083    grad(E)=75.809     E(BOND)=184.001    E(ANGL)=270.401    |
 | E(IMPR)=74.310     E(VDW )=24.146     E(CDIH)=55.439     E(NOE )=47.786     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988149     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1258.120        E(kin)=594.247       temperature=741.111    |
 | Etotal =663.874    grad(E)=75.815     E(BOND)=184.001    E(ANGL)=270.401    |
 | E(IMPR)=74.310     E(VDW )=31.936     E(CDIH)=55.439     E(NOE )=47.786     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1212.275        E(kin)=533.125       temperature=664.885    |
 | Etotal =679.150    grad(E)=78.204     E(BOND)=203.420    E(ANGL)=282.166    |
 | E(IMPR)=78.296     E(VDW )=36.389     E(CDIH)=41.304     E(NOE )=37.575     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.949835     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1224.033        E(kin)=533.125       temperature=664.885    |
 | Etotal =690.908    grad(E)=78.216     E(BOND)=203.420    E(ANGL)=282.166    |
 | E(IMPR)=78.296     E(VDW )=48.147     E(CDIH)=41.304     E(NOE )=37.575     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1129.882        E(kin)=524.044       temperature=653.559    |
 | Etotal =605.838    grad(E)=73.963     E(BOND)=162.487    E(ANGL)=267.404    |
 | E(IMPR)=68.814     E(VDW )=29.681     E(CDIH)=30.211     E(NOE )=47.241     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00547     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1138.718        E(kin)=524.044       temperature=653.559    |
 | Etotal =614.674    grad(E)=73.988     E(BOND)=162.487    E(ANGL)=267.404    |
 | E(IMPR)=68.814     E(VDW )=38.518     E(CDIH)=30.211     E(NOE )=47.241     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1104.362        E(kin)=457.846       temperature=571.000    |
 | Etotal =646.516    grad(E)=81.380     E(BOND)=173.675    E(ANGL)=277.647    |
 | E(IMPR)=80.429     E(VDW )=34.685     E(CDIH)=24.878     E(NOE )=55.203     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.951667     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1114.351        E(kin)=457.846       temperature=571.000    |
 | Etotal =656.505    grad(E)=81.374     E(BOND)=173.675    E(ANGL)=277.647    |
 | E(IMPR)=80.429     E(VDW )=44.674     E(CDIH)=24.878     E(NOE )=55.203     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=998.586         E(kin)=444.904       temperature=554.859    |
 | Etotal =553.682    grad(E)=71.055     E(BOND)=134.048    E(ANGL)=247.763    |
 | E(IMPR)=67.546     E(VDW )=22.350     E(CDIH)=11.962     E(NOE )=70.014     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00884     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1003.774        E(kin)=444.904       temperature=554.859    |
 | Etotal =558.871    grad(E)=71.045     E(BOND)=134.048    E(ANGL)=247.763    |
 | E(IMPR)=67.546     E(VDW )=27.539     E(CDIH)=11.962     E(NOE )=70.014     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=909.689         E(kin)=419.839       temperature=523.600    |
 | Etotal =489.849    grad(E)=64.173     E(BOND)=134.202    E(ANGL)=206.424    |
 | E(IMPR)=46.236     E(VDW )=20.595     E(CDIH)=17.182     E(NOE )=65.210     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04720     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=913.617         E(kin)=419.839       temperature=523.600    |
 | Etotal =493.778    grad(E)=64.182     E(BOND)=134.202    E(ANGL)=206.424    |
 | E(IMPR)=46.236     E(VDW )=24.524     E(CDIH)=17.182     E(NOE )=65.210     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=852.506         E(kin)=358.827       temperature=447.510    |
 | Etotal =493.679    grad(E)=68.263     E(BOND)=135.720    E(ANGL)=217.266    |
 | E(IMPR)=48.465     E(VDW )=27.306     E(CDIH)=10.837     E(NOE )=54.085     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994466     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=858.294         E(kin)=358.827       temperature=447.510    |
 | Etotal =499.466    grad(E)=68.269     E(BOND)=135.720    E(ANGL)=217.266    |
 | E(IMPR)=48.465     E(VDW )=33.094     E(CDIH)=10.837     E(NOE )=54.085     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=756.939         E(kin)=305.986       temperature=381.609    |
 | Etotal =450.953    grad(E)=61.592     E(BOND)=128.528    E(ANGL)=188.082    |
 | E(IMPR)=39.533     E(VDW )=23.977     E(CDIH)=23.810     E(NOE )=47.023     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.954022     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=760.816         E(kin)=305.986       temperature=381.609    |
 | Etotal =454.830    grad(E)=61.603     E(BOND)=128.528    E(ANGL)=188.082    |
 | E(IMPR)=39.533     E(VDW )=27.854     E(CDIH)=23.810     E(NOE )=47.023     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=668.830         E(kin)=277.248       temperature=345.768    |
 | Etotal =391.582    grad(E)=57.333     E(BOND)=108.518    E(ANGL)=154.902    |
 | E(IMPR)=41.724     E(VDW )=16.693     E(CDIH)=15.774     E(NOE )=53.971     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987908     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=670.344         E(kin)=277.248       temperature=345.768    |
 | Etotal =393.096    grad(E)=57.354     E(BOND)=108.518    E(ANGL)=154.902    |
 | E(IMPR)=41.724     E(VDW )=18.207     E(CDIH)=15.774     E(NOE )=53.971     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=604.297         E(kin)=254.436       temperature=317.319    |
 | Etotal =349.861    grad(E)=52.162     E(BOND)=82.787     E(ANGL)=129.731    |
 | E(IMPR)=38.621     E(VDW )=22.159     E(CDIH)=18.633     E(NOE )=57.929     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05773     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=606.577         E(kin)=254.436       temperature=317.319    |
 | Etotal =352.141    grad(E)=52.180     E(BOND)=82.787     E(ANGL)=129.731    |
 | E(IMPR)=38.621     E(VDW )=24.439     E(CDIH)=18.633     E(NOE )=57.929     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=517.653         E(kin)=192.196       temperature=239.697    |
 | Etotal =325.457    grad(E)=52.211     E(BOND)=69.468     E(ANGL)=126.788    |
 | E(IMPR)=34.681     E(VDW )=26.680     E(CDIH)=19.036     E(NOE )=48.803     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.958787     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=521.202         E(kin)=192.196       temperature=239.697    |
 | Etotal =329.005    grad(E)=52.270     E(BOND)=69.468     E(ANGL)=126.788    |
 | E(IMPR)=34.681     E(VDW )=30.229     E(CDIH)=19.036     E(NOE )=48.803     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=425.362         E(kin)=160.612       temperature=200.306    |
 | Etotal =264.751    grad(E)=44.065     E(BOND)=55.148     E(ANGL)=98.482     |
 | E(IMPR)=26.517     E(VDW )=8.379      E(CDIH)=7.386      E(NOE )=68.839     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00153     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=424.257         E(kin)=160.612       temperature=200.306    |
 | Etotal =263.645    grad(E)=44.042     E(BOND)=55.148     E(ANGL)=98.482     |
 | E(IMPR)=26.517     E(VDW )=7.274      E(CDIH)=7.386      E(NOE )=68.839     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=344.263         E(kin)=118.404       temperature=147.667    |
 | Etotal =225.859    grad(E)=41.011     E(BOND)=50.701     E(ANGL)=74.945     |
 | E(IMPR)=17.974     E(VDW )=7.346      E(CDIH)=11.421     E(NOE )=63.471     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.984449     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=342.894         E(kin)=118.404       temperature=147.667    |
 | Etotal =224.489    grad(E)=41.020     E(BOND)=50.701     E(ANGL)=74.945     |
 | E(IMPR)=17.974     E(VDW )=5.977      E(CDIH)=11.421     E(NOE )=63.471     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=260.438         E(kin)=80.443        temperature=100.324    |
 | Etotal =179.995    grad(E)=33.769     E(BOND)=34.053     E(ANGL)=58.533     |
 | E(IMPR)=10.934     E(VDW )=3.930      E(CDIH)=10.643     E(NOE )=61.901     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00324     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =131.117    grad(E)=3.248      E(BOND)=4.512      E(ANGL)=22.572     |
 | E(IMPR)=3.878      E(VDW )=28.895     E(CDIH)=10.597     E(NOE )=60.663     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =125.603    grad(E)=1.780      E(BOND)=4.108      E(ANGL)=22.640     |
 | E(IMPR)=3.496      E(VDW )=24.953     E(CDIH)=10.371     E(NOE )=60.036     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.422    grad(E)=1.311      E(BOND)=4.235      E(ANGL)=22.619     |
 | E(IMPR)=3.283      E(VDW )=23.501     E(CDIH)=10.349     E(NOE )=59.433     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.969    grad(E)=1.856      E(BOND)=3.871      E(ANGL)=22.273     |
 | E(IMPR)=3.137      E(VDW )=22.351     E(CDIH)=10.594     E(NOE )=59.742     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.058    grad(E)=1.453      E(BOND)=4.024      E(ANGL)=21.589     |
 | E(IMPR)=3.005      E(VDW )=21.239     E(CDIH)=11.083     E(NOE )=59.118     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.473    grad(E)=0.931      E(BOND)=4.144      E(ANGL)=21.048     |
 | E(IMPR)=3.271      E(VDW )=20.772     E(CDIH)=11.327     E(NOE )=57.911     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.657    grad(E)=1.047      E(BOND)=4.149      E(ANGL)=21.022     |
 | E(IMPR)=3.157      E(VDW )=20.238     E(CDIH)=11.330     E(NOE )=57.762     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.858    grad(E)=1.017      E(BOND)=4.087      E(ANGL)=21.210     |
 | E(IMPR)=3.173      E(VDW )=19.005     E(CDIH)=11.514     E(NOE )=57.868     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.235    grad(E)=0.975      E(BOND)=4.057      E(ANGL)=21.012     |
 | E(IMPR)=3.235      E(VDW )=18.586     E(CDIH)=12.247     E(NOE )=57.098     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.572    grad(E)=0.785      E(BOND)=3.944      E(ANGL)=20.294     |
 | E(IMPR)=3.199      E(VDW )=18.921     E(CDIH)=12.468     E(NOE )=56.747     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.126    grad(E)=0.739      E(BOND)=3.867      E(ANGL)=19.957     |
 | E(IMPR)=3.042      E(VDW )=18.879     E(CDIH)=11.868     E(NOE )=57.514     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.672    grad(E)=0.546      E(BOND)=3.851      E(ANGL)=20.315     |
 | E(IMPR)=3.016      E(VDW )=18.557     E(CDIH)=11.244     E(NOE )=57.689     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.328    grad(E)=0.602      E(BOND)=3.839      E(ANGL)=20.330     |
 | E(IMPR)=3.032      E(VDW )=18.345     E(CDIH)=11.535     E(NOE )=57.247     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.077    grad(E)=0.537      E(BOND)=3.773      E(ANGL)=20.340     |
 | E(IMPR)=3.058      E(VDW )=18.166     E(CDIH)=11.771     E(NOE )=56.969     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.831    grad(E)=0.571      E(BOND)=3.766      E(ANGL)=20.058     |
 | E(IMPR)=2.906      E(VDW )=18.089     E(CDIH)=11.810     E(NOE )=57.202     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.580    grad(E)=0.469      E(BOND)=3.940      E(ANGL)=20.153     |
 | E(IMPR)=3.001      E(VDW )=17.742     E(CDIH)=11.935     E(NOE )=56.808     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.396    grad(E)=0.468      E(BOND)=4.054      E(ANGL)=20.438     |
 | E(IMPR)=3.019      E(VDW )=17.582     E(CDIH)=11.740     E(NOE )=56.564     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.176    grad(E)=0.624      E(BOND)=3.832      E(ANGL)=20.268     |
 | E(IMPR)=3.019      E(VDW )=17.848     E(CDIH)=11.490     E(NOE )=56.718     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.912    grad(E)=0.601      E(BOND)=3.597      E(ANGL)=20.183     |
 | E(IMPR)=3.053      E(VDW )=17.561     E(CDIH)=11.758     E(NOE )=56.759     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.623    grad(E)=0.683      E(BOND)=3.619      E(ANGL)=20.173     |
 | E(IMPR)=3.092      E(VDW )=17.316     E(CDIH)=12.104     E(NOE )=56.319     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.371    grad(E)=0.571      E(BOND)=3.711      E(ANGL)=20.559     |
 | E(IMPR)=3.052      E(VDW )=17.214     E(CDIH)=11.810     E(NOE )=56.025     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.182    grad(E)=0.428      E(BOND)=3.732      E(ANGL)=20.438     |
 | E(IMPR)=3.072      E(VDW )=16.964     E(CDIH)=11.803     E(NOE )=56.173     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.055    grad(E)=0.368      E(BOND)=3.871      E(ANGL)=20.408     |
 | E(IMPR)=3.136      E(VDW )=17.095     E(CDIH)=11.921     E(NOE )=55.623     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.975    grad(E)=0.284      E(BOND)=3.824      E(ANGL)=20.305     |
 | E(IMPR)=3.104      E(VDW )=17.149     E(CDIH)=12.065     E(NOE )=55.528     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.861    grad(E)=0.367      E(BOND)=3.674      E(ANGL)=20.181     |
 | E(IMPR)=3.086      E(VDW )=17.187     E(CDIH)=12.158     E(NOE )=55.575     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.699    grad(E)=0.334      E(BOND)=3.625      E(ANGL)=20.027     |
 | E(IMPR)=3.040      E(VDW )=17.221     E(CDIH)=12.198     E(NOE )=55.587     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.578    grad(E)=0.358      E(BOND)=3.667      E(ANGL)=20.008     |
 | E(IMPR)=3.009      E(VDW )=17.195     E(CDIH)=12.199     E(NOE )=55.499     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.501    grad(E)=0.181      E(BOND)=3.750      E(ANGL)=19.871     |
 | E(IMPR)=2.992      E(VDW )=17.142     E(CDIH)=12.341     E(NOE )=55.404     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.449    grad(E)=0.236      E(BOND)=3.735      E(ANGL)=19.753     |
 | E(IMPR)=2.977      E(VDW )=17.175     E(CDIH)=12.603     E(NOE )=55.205     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.411    grad(E)=0.166      E(BOND)=3.781      E(ANGL)=19.744     |
 | E(IMPR)=2.978      E(VDW )=17.161     E(CDIH)=12.685     E(NOE )=55.061     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.383    grad(E)=0.156      E(BOND)=3.781      E(ANGL)=19.930     |
 | E(IMPR)=2.978      E(VDW )=17.068     E(CDIH)=12.556     E(NOE )=55.071     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.367    grad(E)=0.136      E(BOND)=3.750      E(ANGL)=19.994     |
 | E(IMPR)=2.970      E(VDW )=17.020     E(CDIH)=12.473     E(NOE )=55.160     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.345    grad(E)=0.150      E(BOND)=3.756      E(ANGL)=19.924     |
 | E(IMPR)=2.987      E(VDW )=17.018     E(CDIH)=12.437     E(NOE )=55.223     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.309    grad(E)=0.204      E(BOND)=3.778      E(ANGL)=19.944     |
 | E(IMPR)=2.993      E(VDW )=17.024     E(CDIH)=12.533     E(NOE )=55.036     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.265    grad(E)=0.242      E(BOND)=3.792      E(ANGL)=19.970     |
 | E(IMPR)=3.023      E(VDW )=16.963     E(CDIH)=12.568     E(NOE )=54.949     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.200    grad(E)=0.201      E(BOND)=3.861      E(ANGL)=20.213     |
 | E(IMPR)=3.028      E(VDW )=16.810     E(CDIH)=12.464     E(NOE )=54.825     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.143    grad(E)=0.280      E(BOND)=3.842      E(ANGL)=20.122     |
 | E(IMPR)=3.018      E(VDW )=16.745     E(CDIH)=12.451     E(NOE )=54.966     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.081    grad(E)=0.296      E(BOND)=3.775      E(ANGL)=19.901     |
 | E(IMPR)=3.004      E(VDW )=16.908     E(CDIH)=12.383     E(NOE )=55.110     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.037    grad(E)=0.195      E(BOND)=3.666      E(ANGL)=19.752     |
 | E(IMPR)=2.973      E(VDW )=16.971     E(CDIH)=12.335     E(NOE )=55.340     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.979    grad(E)=0.330      E(BOND)=3.663      E(ANGL)=19.726     |
 | E(IMPR)=2.938      E(VDW )=16.897     E(CDIH)=12.274     E(NOE )=55.482     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.062 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.062  E(NOE)=  40.589

 NOEPRI: RMS diff. =   0.082,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.082,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.819926E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.090  Energy=    0.015 C=    1.000 Equil=  -70.065 Delta=   -6.975
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.005  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.757
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.897
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.89727     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.366963E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.511
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.510989     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.367
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.367276     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_29.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_29.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    30.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  957216255.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.20131     -0.39001      0.24372
         ang. mom. [amu A/ps]  : -32154.21625  23224.62077 -66706.77954
         kin. ener. [Kcal/mol] :      8.10206
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1581.742        E(kin)=802.214       temperature=1000.477   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1935.758        E(kin)=789.007       temperature=984.006    |
 | Etotal =1146.751   grad(E)=62.477     E(BOND)=222.051    E(ANGL)=394.211    |
 | E(IMPR)=98.639     E(VDW )=11.504     E(CDIH)=157.632    E(NOE )=262.714    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1878.766        E(kin)=825.028       temperature=1028.929   |
 | Etotal =1053.738   grad(E)=58.971     E(BOND)=198.509    E(ANGL)=434.867    |
 | E(IMPR)=54.330     E(VDW )=14.037     E(CDIH)=136.235    E(NOE )=215.760    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1818.203        E(kin)=782.298       temperature=975.638    |
 | Etotal =1035.905   grad(E)=62.045     E(BOND)=270.160    E(ANGL)=344.797    |
 | E(IMPR)=112.758    E(VDW )=16.867     E(CDIH)=119.529    E(NOE )=171.794    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1750.675        E(kin)=765.249       temperature=954.377    |
 | Etotal =985.426    grad(E)=59.391     E(BOND)=214.685    E(ANGL)=375.618    |
 | E(IMPR)=94.083     E(VDW )=19.119     E(CDIH)=106.520    E(NOE )=175.401    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1749.970        E(kin)=803.084       temperature=1001.563   |
 | Etotal =946.885    grad(E)=59.195     E(BOND)=218.615    E(ANGL)=331.594    |
 | E(IMPR)=90.586     E(VDW )=15.964     E(CDIH)=117.459    E(NOE )=172.667    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1680.525        E(kin)=829.655       temperature=1034.699   |
 | Etotal =850.870    grad(E)=57.594     E(BOND)=196.652    E(ANGL)=333.392    |
 | E(IMPR)=78.958     E(VDW )=16.414     E(CDIH)=84.747     E(NOE )=140.708    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1669.764        E(kin)=800.932       temperature=998.878    |
 | Etotal =868.832    grad(E)=59.148     E(BOND)=188.316    E(ANGL)=366.482    |
 | E(IMPR)=85.157     E(VDW )=16.057     E(CDIH)=88.299     E(NOE )=124.522    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1729.488        E(kin)=795.479       temperature=992.078    |
 | Etotal =934.009    grad(E)=60.656     E(BOND)=231.913    E(ANGL)=362.963    |
 | E(IMPR)=67.936     E(VDW )=17.036     E(CDIH)=82.855     E(NOE )=171.305    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1723.476        E(kin)=801.403       temperature=999.466    |
 | Etotal =922.073    grad(E)=56.550     E(BOND)=198.362    E(ANGL)=361.261    |
 | E(IMPR)=87.536     E(VDW )=16.885     E(CDIH)=63.362     E(NOE )=194.667    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1775.888        E(kin)=771.769       temperature=962.507    |
 | Etotal =1004.119   grad(E)=59.336     E(BOND)=205.890    E(ANGL)=394.689    |
 | E(IMPR)=102.147    E(VDW )=15.929     E(CDIH)=71.206     E(NOE )=214.258    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1799.188        E(kin)=826.436       temperature=1030.685   |
 | Etotal =972.753    grad(E)=59.027     E(BOND)=203.684    E(ANGL)=384.038    |
 | E(IMPR)=73.281     E(VDW )=15.175     E(CDIH)=71.542     E(NOE )=225.033    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1786.486        E(kin)=783.409       temperature=977.024    |
 | Etotal =1003.077   grad(E)=61.338     E(BOND)=202.970    E(ANGL)=435.479    |
 | E(IMPR)=98.303     E(VDW )=14.408     E(CDIH)=61.348     E(NOE )=190.569    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1702.661        E(kin)=846.099       temperature=1055.207   |
 | Etotal =856.562    grad(E)=57.376     E(BOND)=188.967    E(ANGL)=334.877    |
 | E(IMPR)=102.189    E(VDW )=13.828     E(CDIH)=56.534     E(NOE )=160.167    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1675.227        E(kin)=805.993       temperature=1005.189   |
 | Etotal =869.234    grad(E)=56.326     E(BOND)=213.433    E(ANGL)=341.859    |
 | E(IMPR)=93.648     E(VDW )=15.490     E(CDIH)=48.943     E(NOE )=155.862    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1723.842        E(kin)=866.664       temperature=1080.856   |
 | Etotal =857.178    grad(E)=54.104     E(BOND)=182.329    E(ANGL)=350.307    |
 | E(IMPR)=84.657     E(VDW )=17.808     E(CDIH)=60.993     E(NOE )=161.083    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1686.308        E(kin)=820.623       temperature=1023.436   |
 | Etotal =865.684    grad(E)=55.145     E(BOND)=211.108    E(ANGL)=318.509    |
 | E(IMPR)=92.353     E(VDW )=18.510     E(CDIH)=73.024     E(NOE )=152.181    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1722.191        E(kin)=782.819       temperature=976.289    |
 | Etotal =939.372    grad(E)=59.761     E(BOND)=234.404    E(ANGL)=382.237    |
 | E(IMPR)=86.389     E(VDW )=23.819     E(CDIH)=84.236     E(NOE )=128.287    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1713.016        E(kin)=821.190       temperature=1024.143   |
 | Etotal =891.826    grad(E)=55.472     E(BOND)=194.350    E(ANGL)=379.449    |
 | E(IMPR)=81.779     E(VDW )=23.013     E(CDIH)=89.892     E(NOE )=123.344    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1681.770        E(kin)=844.159       temperature=1052.789   |
 | Etotal =837.611    grad(E)=58.112     E(BOND)=206.793    E(ANGL)=357.384    |
 | E(IMPR)=79.567     E(VDW )=24.699     E(CDIH)=52.358     E(NOE )=116.809    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1615.962        E(kin)=833.054       temperature=1038.939   |
 | Etotal =782.908    grad(E)=57.665     E(BOND)=200.497    E(ANGL)=336.027    |
 | E(IMPR)=105.420    E(VDW )=24.763     E(CDIH)=42.149     E(NOE )=74.051     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1534.730        E(kin)=803.707       temperature=1002.339   |
 | Etotal =731.023    grad(E)=53.711     E(BOND)=179.505    E(ANGL)=316.138    |
 | E(IMPR)=85.037     E(VDW )=25.219     E(CDIH)=84.240     E(NOE )=40.883     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1520.490        E(kin)=825.486       temperature=1029.500   |
 | Etotal =695.005    grad(E)=55.465     E(BOND)=183.094    E(ANGL)=321.111    |
 | E(IMPR)=73.573     E(VDW )=23.103     E(CDIH)=66.673     E(NOE )=27.451     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1529.424        E(kin)=811.435       temperature=1011.977   |
 | Etotal =717.989    grad(E)=55.500     E(BOND)=187.010    E(ANGL)=332.837    |
 | E(IMPR)=93.158     E(VDW )=21.584     E(CDIH)=64.194     E(NOE )=19.206     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1570.169        E(kin)=806.897       temperature=1006.317   |
 | Etotal =763.272    grad(E)=54.952     E(BOND)=191.356    E(ANGL)=340.601    |
 | E(IMPR)=99.226     E(VDW )=19.279     E(CDIH)=85.747     E(NOE )=27.063     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1653.648        E(kin)=849.317       temperature=1059.221   |
 | Etotal =804.331    grad(E)=54.931     E(BOND)=203.853    E(ANGL)=366.537    |
 | E(IMPR)=89.133     E(VDW )=22.215     E(CDIH)=84.617     E(NOE )=37.975     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1579.444        E(kin)=826.680       temperature=1030.989   |
 | Etotal =752.764    grad(E)=59.381     E(BOND)=216.041    E(ANGL)=345.604    |
 | E(IMPR)=88.104     E(VDW )=23.303     E(CDIH)=62.804     E(NOE )=16.908     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1532.225        E(kin)=801.260       temperature=999.288    |
 | Etotal =730.965    grad(E)=56.868     E(BOND)=215.650    E(ANGL)=341.265    |
 | E(IMPR)=70.883     E(VDW )=24.885     E(CDIH)=51.011     E(NOE )=27.272     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1547.495        E(kin)=819.432       temperature=1021.950   |
 | Etotal =728.063    grad(E)=55.371     E(BOND)=195.875    E(ANGL)=365.487    |
 | E(IMPR)=63.141     E(VDW )=26.231     E(CDIH)=55.761     E(NOE )=21.568     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1563.045        E(kin)=827.282       temperature=1031.741   |
 | Etotal =735.763    grad(E)=54.313     E(BOND)=213.117    E(ANGL)=352.734    |
 | E(IMPR)=79.194     E(VDW )=25.209     E(CDIH)=33.842     E(NOE )=31.667     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1528.958        E(kin)=786.736       temperature=981.173    |
 | Etotal =742.223    grad(E)=54.189     E(BOND)=219.626    E(ANGL)=329.124    |
 | E(IMPR)=109.053    E(VDW )=26.745     E(CDIH)=29.716     E(NOE )=27.960     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1551.581        E(kin)=764.967       temperature=954.024    |
 | Etotal =786.614    grad(E)=55.673     E(BOND)=226.776    E(ANGL)=368.881    |
 | E(IMPR)=88.680     E(VDW )=29.443     E(CDIH)=35.552     E(NOE )=37.282     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1579.445        E(kin)=780.964       temperature=973.975    |
 | Etotal =798.481    grad(E)=59.279     E(BOND)=206.859    E(ANGL)=376.006    |
 | E(IMPR)=85.491     E(VDW )=28.024     E(CDIH)=41.822     E(NOE )=60.279     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1584.366        E(kin)=817.942       temperature=1020.093   |
 | Etotal =766.424    grad(E)=56.678     E(BOND)=196.534    E(ANGL)=327.976    |
 | E(IMPR)=107.085    E(VDW )=28.599     E(CDIH)=32.044     E(NOE )=74.185     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1582.230        E(kin)=776.222       temperature=968.061    |
 | Etotal =806.008    grad(E)=59.208     E(BOND)=218.456    E(ANGL)=368.438    |
 | E(IMPR)=105.495    E(VDW )=27.661     E(CDIH)=37.609     E(NOE )=48.348     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1613.367        E(kin)=791.154       temperature=986.684    |
 | Etotal =822.213    grad(E)=59.886     E(BOND)=224.350    E(ANGL)=390.810    |
 | E(IMPR)=103.023    E(VDW )=31.057     E(CDIH)=38.589     E(NOE )=34.383     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1579.099        E(kin)=813.078       temperature=1014.026   |
 | Etotal =766.020    grad(E)=57.842     E(BOND)=221.761    E(ANGL)=353.838    |
 | E(IMPR)=83.218     E(VDW )=32.232     E(CDIH)=37.748     E(NOE )=37.224     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1575.798        E(kin)=810.846       temperature=1011.242   |
 | Etotal =764.952    grad(E)=57.404     E(BOND)=233.744    E(ANGL)=334.532    |
 | E(IMPR)=86.020     E(VDW )=32.246     E(CDIH)=36.061     E(NOE )=42.350     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1543.045        E(kin)=812.037       temperature=1012.728   |
 | Etotal =731.008    grad(E)=57.140     E(BOND)=184.127    E(ANGL)=371.893    |
 | E(IMPR)=77.845     E(VDW )=28.149     E(CDIH)=34.007     E(NOE )=34.986     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1579.886        E(kin)=802.747       temperature=1001.142   |
 | Etotal =777.139    grad(E)=57.941     E(BOND)=196.539    E(ANGL)=373.645    |
 | E(IMPR)=100.523    E(VDW )=27.532     E(CDIH)=37.488     E(NOE )=41.411     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1592.886        E(kin)=802.875       temperature=1001.302   |
 | Etotal =790.011    grad(E)=58.558     E(BOND)=210.056    E(ANGL)=383.793    |
 | E(IMPR)=94.488     E(VDW )=27.505     E(CDIH)=30.740     E(NOE )=43.429     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1562.656        E(kin)=762.285       temperature=950.680    |
 | Etotal =800.370    grad(E)=59.437     E(BOND)=222.785    E(ANGL)=368.195    |
 | E(IMPR)=86.061     E(VDW )=31.996     E(CDIH)=32.591     E(NOE )=58.743     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1602.716        E(kin)=807.834       temperature=1007.486   |
 | Etotal =794.881    grad(E)=58.121     E(BOND)=224.557    E(ANGL)=391.449    |
 | E(IMPR)=89.643     E(VDW )=35.414     E(CDIH)=36.983     E(NOE )=16.835     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1629.850        E(kin)=800.727       temperature=998.623    |
 | Etotal =829.123    grad(E)=59.471     E(BOND)=224.714    E(ANGL)=398.433    |
 | E(IMPR)=86.169     E(VDW )=40.270     E(CDIH)=44.150     E(NOE )=35.387     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1603.623        E(kin)=796.099       temperature=992.851    |
 | Etotal =807.523    grad(E)=54.995     E(BOND)=201.847    E(ANGL)=412.557    |
 | E(IMPR)=84.379     E(VDW )=42.582     E(CDIH)=50.486     E(NOE )=15.673     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1625.568        E(kin)=854.465       temperature=1065.642   |
 | Etotal =771.102    grad(E)=55.872     E(BOND)=190.701    E(ANGL)=358.733    |
 | E(IMPR)=110.801    E(VDW )=42.086     E(CDIH)=47.467     E(NOE )=21.315     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1608.976        E(kin)=789.983       temperature=985.223    |
 | Etotal =818.994    grad(E)=60.968     E(BOND)=232.263    E(ANGL)=386.604    |
 | E(IMPR)=87.615     E(VDW )=37.092     E(CDIH)=47.612     E(NOE )=27.809     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1594.690        E(kin)=774.906       temperature=966.420    |
 | Etotal =819.784    grad(E)=60.318     E(BOND)=228.079    E(ANGL)=404.599    |
 | E(IMPR)=87.223     E(VDW )=30.910     E(CDIH)=44.875     E(NOE )=24.097     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1641.425        E(kin)=818.925       temperature=1021.318   |
 | Etotal =822.500    grad(E)=60.274     E(BOND)=224.287    E(ANGL)=380.436    |
 | E(IMPR)=107.856    E(VDW )=24.918     E(CDIH)=33.396     E(NOE )=51.607     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1595.867        E(kin)=848.663       temperature=1058.406   |
 | Etotal =747.204    grad(E)=54.575     E(BOND)=199.578    E(ANGL)=376.716    |
 | E(IMPR)=85.616     E(VDW )=21.488     E(CDIH)=39.460     E(NOE )=24.346     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1631.317        E(kin)=718.575       temperature=896.167    |
 | Etotal =912.742    grad(E)=62.551     E(BOND)=245.933    E(ANGL)=449.087    |
 | E(IMPR)=101.440    E(VDW )=21.416     E(CDIH)=57.087     E(NOE )=37.778     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1613.958        E(kin)=823.524       temperature=1027.054   |
 | Etotal =790.434    grad(E)=58.642     E(BOND)=222.781    E(ANGL)=388.536    |
 | E(IMPR)=83.823     E(VDW )=19.413     E(CDIH)=41.869     E(NOE )=34.012     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1631.264        E(kin)=833.040       temperature=1038.922   |
 | Etotal =798.223    grad(E)=60.010     E(BOND)=200.433    E(ANGL)=388.880    |
 | E(IMPR)=114.642    E(VDW )=18.375     E(CDIH)=45.382     E(NOE )=30.511     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1631.248        E(kin)=818.810       temperature=1021.174   |
 | Etotal =812.439    grad(E)=61.617     E(BOND)=254.840    E(ANGL)=376.036    |
 | E(IMPR)=79.926     E(VDW )=16.653     E(CDIH)=55.792     E(NOE )=29.191     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1602.492        E(kin)=815.470       temperature=1017.010   |
 | Etotal =787.022    grad(E)=60.744     E(BOND)=227.378    E(ANGL)=387.450    |
 | E(IMPR)=85.817     E(VDW )=19.312     E(CDIH)=45.820     E(NOE )=21.245     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1580.312        E(kin)=813.814       temperature=1014.944   |
 | Etotal =766.498    grad(E)=60.146     E(BOND)=220.552    E(ANGL)=376.764    |
 | E(IMPR)=86.414     E(VDW )=21.349     E(CDIH)=42.855     E(NOE )=18.563     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1563.721        E(kin)=818.629       temperature=1020.948   |
 | Etotal =745.092    grad(E)=59.589     E(BOND)=233.514    E(ANGL)=350.560    |
 | E(IMPR)=68.460     E(VDW )=23.086     E(CDIH)=49.053     E(NOE )=20.420     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1598.461        E(kin)=775.737       temperature=967.456    |
 | Etotal =822.725    grad(E)=61.708     E(BOND)=237.144    E(ANGL)=398.239    |
 | E(IMPR)=94.364     E(VDW )=22.572     E(CDIH)=53.482     E(NOE )=16.923     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1596.512        E(kin)=766.943       temperature=956.489    |
 | Etotal =829.569    grad(E)=64.669     E(BOND)=277.271    E(ANGL)=378.715    |
 | E(IMPR)=89.420     E(VDW )=22.195     E(CDIH)=40.782     E(NOE )=21.186     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1603.392        E(kin)=789.889       temperature=985.106    |
 | Etotal =813.503    grad(E)=62.164     E(BOND)=235.028    E(ANGL)=393.555    |
 | E(IMPR)=86.125     E(VDW )=21.886     E(CDIH)=52.225     E(NOE )=24.685     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1656.347        E(kin)=790.638       temperature=986.041    |
 | Etotal =865.708    grad(E)=62.514     E(BOND)=243.394    E(ANGL)=423.324    |
 | E(IMPR)=89.161     E(VDW )=23.756     E(CDIH)=42.671     E(NOE )=43.403     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1624.839        E(kin)=793.721       temperature=989.885    |
 | Etotal =831.119    grad(E)=61.516     E(BOND)=253.111    E(ANGL)=392.219    |
 | E(IMPR)=75.801     E(VDW )=24.391     E(CDIH)=49.492     E(NOE )=36.105     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1600.685        E(kin)=787.491       temperature=982.115    |
 | Etotal =813.194    grad(E)=57.906     E(BOND)=226.045    E(ANGL)=391.426    |
 | E(IMPR)=95.286     E(VDW )=21.460     E(CDIH)=55.374     E(NOE )=23.602     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1594.237        E(kin)=812.207       temperature=1012.939   |
 | Etotal =782.031    grad(E)=59.984     E(BOND)=242.538    E(ANGL)=378.836    |
 | E(IMPR)=85.006     E(VDW )=21.194     E(CDIH)=39.937     E(NOE )=14.519     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1619.654        E(kin)=779.172       temperature=971.740    |
 | Etotal =840.482    grad(E)=61.191     E(BOND)=247.995    E(ANGL)=417.233    |
 | E(IMPR)=74.978     E(VDW )=20.803     E(CDIH)=57.806     E(NOE )=21.666     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1614.042        E(kin)=799.177       temperature=996.690    |
 | Etotal =814.865    grad(E)=60.296     E(BOND)=218.299    E(ANGL)=424.274    |
 | E(IMPR)=81.953     E(VDW )=20.416     E(CDIH)=57.913     E(NOE )=12.009     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1608.101        E(kin)=812.978       temperature=1013.901   |
 | Etotal =795.123    grad(E)=61.114     E(BOND)=251.940    E(ANGL)=400.922    |
 | E(IMPR)=65.106     E(VDW )=19.177     E(CDIH)=42.023     E(NOE )=15.954     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1633.868        E(kin)=799.500       temperature=997.093    |
 | Etotal =834.368    grad(E)=62.117     E(BOND)=244.636    E(ANGL)=405.406    |
 | E(IMPR)=100.822    E(VDW )=20.431     E(CDIH)=30.448     E(NOE )=32.624     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1616.461        E(kin)=855.133       temperature=1066.475   |
 | Etotal =761.327    grad(E)=59.885     E(BOND)=228.938    E(ANGL)=347.451    |
 | E(IMPR)=82.549     E(VDW )=21.247     E(CDIH)=38.178     E(NOE )=42.965     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1614.975        E(kin)=834.536       temperature=1040.787   |
 | Etotal =780.439    grad(E)=61.746     E(BOND)=253.402    E(ANGL)=351.884    |
 | E(IMPR)=76.088     E(VDW )=21.115     E(CDIH)=35.261     E(NOE )=42.688     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1610.443        E(kin)=842.446       temperature=1050.652   |
 | Etotal =767.998    grad(E)=59.797     E(BOND)=241.846    E(ANGL)=360.260    |
 | E(IMPR)=103.612    E(VDW )=20.907     E(CDIH)=24.801     E(NOE )=16.573     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1599.354        E(kin)=786.040       temperature=980.306    |
 | Etotal =813.314    grad(E)=62.384     E(BOND)=267.766    E(ANGL)=376.098    |
 | E(IMPR)=86.117     E(VDW )=20.836     E(CDIH)=36.721     E(NOE )=25.776     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1623.729        E(kin)=788.408       temperature=983.259    |
 | Etotal =835.321    grad(E)=62.059     E(BOND)=239.954    E(ANGL)=427.056    |
 | E(IMPR)=81.634     E(VDW )=20.955     E(CDIH)=41.827     E(NOE )=23.895     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1638.340        E(kin)=805.500       temperature=1004.576   |
 | Etotal =832.839    grad(E)=60.766     E(BOND)=243.483    E(ANGL)=431.408    |
 | E(IMPR)=73.947     E(VDW )=19.211     E(CDIH)=49.805     E(NOE )=14.986     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1635.818        E(kin)=816.322       temperature=1018.072   |
 | Etotal =819.496    grad(E)=60.374     E(BOND)=260.399    E(ANGL)=386.586    |
 | E(IMPR)=82.681     E(VDW )=19.918     E(CDIH)=46.943     E(NOE )=22.968     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1609.457        E(kin)=837.307       temperature=1044.243   |
 | Etotal =772.150    grad(E)=61.120     E(BOND)=229.101    E(ANGL)=385.722    |
 | E(IMPR)=85.370     E(VDW )=19.829     E(CDIH)=37.297     E(NOE )=14.831     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1618.290        E(kin)=805.699       temperature=1004.823   |
 | Etotal =812.591    grad(E)=60.186     E(BOND)=260.674    E(ANGL)=369.721    |
 | E(IMPR)=101.384    E(VDW )=17.714     E(CDIH)=34.564     E(NOE )=28.534     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1593.455        E(kin)=779.099       temperature=971.649    |
 | Etotal =814.356    grad(E)=61.671     E(BOND)=249.287    E(ANGL)=399.074    |
 | E(IMPR)=85.347     E(VDW )=17.373     E(CDIH)=21.026     E(NOE )=42.248     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1565.132        E(kin)=796.207       temperature=992.986    |
 | Etotal =768.925    grad(E)=56.569     E(BOND)=197.404    E(ANGL)=397.807    |
 | E(IMPR)=105.384    E(VDW )=18.703     E(CDIH)=21.164     E(NOE )=28.463     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1628.262        E(kin)=806.937       temperature=1006.367   |
 | Etotal =821.325    grad(E)=61.310     E(BOND)=260.821    E(ANGL)=373.601    |
 | E(IMPR)=110.458    E(VDW )=16.638     E(CDIH)=33.319     E(NOE )=26.488     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1640.438        E(kin)=820.566       temperature=1023.365   |
 | Etotal =819.871    grad(E)=62.135     E(BOND)=256.674    E(ANGL)=416.339    |
 | E(IMPR)=68.976     E(VDW )=17.931     E(CDIH)=36.568     E(NOE )=23.383     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1612.186        E(kin)=822.681       temperature=1026.003   |
 | Etotal =789.505    grad(E)=60.459     E(BOND)=264.132    E(ANGL)=363.308    |
 | E(IMPR)=86.201     E(VDW )=18.433     E(CDIH)=29.854     E(NOE )=27.576     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1615.623        E(kin)=808.075       temperature=1007.786   |
 | Etotal =807.548    grad(E)=62.520     E(BOND)=277.803    E(ANGL)=362.412    |
 | E(IMPR)=87.335     E(VDW )=19.947     E(CDIH)=31.926     E(NOE )=28.126     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1630.101        E(kin)=838.971       temperature=1046.319   |
 | Etotal =791.129    grad(E)=62.104     E(BOND)=243.841    E(ANGL)=396.904    |
 | E(IMPR)=81.177     E(VDW )=19.883     E(CDIH)=33.131     E(NOE )=16.194     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1577.752        E(kin)=793.791       temperature=989.972    |
 | Etotal =783.961    grad(E)=63.006     E(BOND)=270.432    E(ANGL)=372.085    |
 | E(IMPR)=82.540     E(VDW )=18.931     E(CDIH)=23.865     E(NOE )=16.108     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1565.527        E(kin)=853.757       temperature=1064.758   |
 | Etotal =711.771    grad(E)=58.207     E(BOND)=226.591    E(ANGL)=349.067    |
 | E(IMPR)=83.926     E(VDW )=17.669     E(CDIH)=24.423     E(NOE )=10.095     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1582.798        E(kin)=804.128       temperature=1002.864   |
 | Etotal =778.670    grad(E)=61.464     E(BOND)=214.807    E(ANGL)=391.899    |
 | E(IMPR)=109.662    E(VDW )=17.162     E(CDIH)=25.798     E(NOE )=19.342     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1574.589        E(kin)=798.651       temperature=996.033    |
 | Etotal =775.938    grad(E)=62.534     E(BOND)=240.413    E(ANGL)=379.665    |
 | E(IMPR)=75.534     E(VDW )=18.174     E(CDIH)=27.929     E(NOE )=34.223     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1629.213        E(kin)=785.509       temperature=979.644    |
 | Etotal =843.703    grad(E)=63.396     E(BOND)=224.864    E(ANGL)=436.584    |
 | E(IMPR)=86.029     E(VDW )=19.345     E(CDIH)=52.700     E(NOE )=24.182     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1614.426        E(kin)=839.768       temperature=1047.313   |
 | Etotal =774.658    grad(E)=60.502     E(BOND)=243.598    E(ANGL)=383.501    |
 | E(IMPR)=62.997     E(VDW )=19.859     E(CDIH)=49.115     E(NOE )=15.587     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1608.220        E(kin)=804.290       temperature=1003.066   |
 | Etotal =803.930    grad(E)=61.957     E(BOND)=263.055    E(ANGL)=394.375    |
 | E(IMPR)=63.752     E(VDW )=18.197     E(CDIH)=41.239     E(NOE )=23.311     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1590.232        E(kin)=828.577       temperature=1033.355   |
 | Etotal =761.655    grad(E)=61.687     E(BOND)=247.477    E(ANGL)=348.427    |
 | E(IMPR)=82.038     E(VDW )=16.978     E(CDIH)=36.252     E(NOE )=30.484     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1605.724        E(kin)=832.821       temperature=1038.648   |
 | Etotal =772.903    grad(E)=62.921     E(BOND)=264.017    E(ANGL)=350.481    |
 | E(IMPR)=84.343     E(VDW )=15.850     E(CDIH)=46.355     E(NOE )=11.857     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1602.350        E(kin)=803.857       temperature=1002.526   |
 | Etotal =798.493    grad(E)=61.220     E(BOND)=259.104    E(ANGL)=391.602    |
 | E(IMPR)=80.161     E(VDW )=16.062     E(CDIH)=34.762     E(NOE )=16.802     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1579.342        E(kin)=843.196       temperature=1051.588   |
 | Etotal =736.146    grad(E)=59.714     E(BOND)=237.352    E(ANGL)=339.587    |
 | E(IMPR)=93.519     E(VDW )=16.617     E(CDIH)=26.875     E(NOE )=22.195     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1573.237        E(kin)=815.484       temperature=1017.026   |
 | Etotal =757.754    grad(E)=62.134     E(BOND)=239.928    E(ANGL)=363.510    |
 | E(IMPR)=82.332     E(VDW )=15.560     E(CDIH)=40.780     E(NOE )=15.643     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1573.863        E(kin)=745.035       temperature=929.167    |
 | Etotal =828.828    grad(E)=63.196     E(BOND)=279.474    E(ANGL)=388.713    |
 | E(IMPR)=89.019     E(VDW )=14.590     E(CDIH)=38.164     E(NOE )=18.868     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1601.506        E(kin)=827.442       temperature=1031.940   |
 | Etotal =774.064    grad(E)=62.749     E(BOND)=250.388    E(ANGL)=391.674    |
 | E(IMPR)=67.267     E(VDW )=15.084     E(CDIH)=30.043     E(NOE )=19.608     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1600.663        E(kin)=819.095       temperature=1021.530   |
 | Etotal =781.567    grad(E)=60.000     E(BOND)=212.912    E(ANGL)=401.532    |
 | E(IMPR)=92.559     E(VDW )=14.355     E(CDIH)=32.747     E(NOE )=27.462     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1601.586        E(kin)=823.023       temperature=1026.429   |
 | Etotal =778.563    grad(E)=61.127     E(BOND)=235.358    E(ANGL)=386.727    |
 | E(IMPR)=72.904     E(VDW )=14.655     E(CDIH)=35.355     E(NOE )=33.564     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1574.213        E(kin)=821.895       temperature=1025.022   |
 | Etotal =752.318    grad(E)=60.213     E(BOND)=246.701    E(ANGL)=348.743    |
 | E(IMPR)=76.325     E(VDW )=17.804     E(CDIH)=33.940     E(NOE )=28.806     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1618.278        E(kin)=756.391       temperature=943.329    |
 | Etotal =861.887    grad(E)=64.605     E(BOND)=273.466    E(ANGL)=417.912    |
 | E(IMPR)=80.194     E(VDW )=19.173     E(CDIH)=37.819     E(NOE )=33.322     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1601.775        E(kin)=803.379       temperature=1001.930   |
 | Etotal =798.396    grad(E)=64.040     E(BOND)=273.251    E(ANGL)=368.298    |
 | E(IMPR)=82.051     E(VDW )=21.431     E(CDIH)=32.100     E(NOE )=21.265     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1645.352        E(kin)=755.611       temperature=942.356    |
 | Etotal =889.742    grad(E)=66.075     E(BOND)=288.312    E(ANGL)=413.822    |
 | E(IMPR)=95.442     E(VDW )=24.281     E(CDIH)=29.516     E(NOE )=38.369     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1622.810        E(kin)=813.533       temperature=1014.594   |
 | Etotal =809.277    grad(E)=64.129     E(BOND)=267.486    E(ANGL)=383.144    |
 | E(IMPR)=71.185     E(VDW )=24.184     E(CDIH)=37.185     E(NOE )=26.093     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1583.702        E(kin)=800.934       temperature=998.881    |
 | Etotal =782.767    grad(E)=62.219     E(BOND)=219.565    E(ANGL)=392.382    |
 | E(IMPR)=82.483     E(VDW )=23.744     E(CDIH)=31.316     E(NOE )=33.277     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1616.076        E(kin)=760.910       temperature=948.965    |
 | Etotal =855.165    grad(E)=65.450     E(BOND)=251.678    E(ANGL)=423.970    |
 | E(IMPR)=117.432    E(VDW )=24.093     E(CDIH)=21.191     E(NOE )=16.802     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1606.350        E(kin)=816.092       temperature=1017.785   |
 | Etotal =790.258    grad(E)=64.568     E(BOND)=285.565    E(ANGL)=358.397    |
 | E(IMPR)=79.975     E(VDW )=24.868     E(CDIH)=26.868     E(NOE )=14.584     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1607.412        E(kin)=789.361       temperature=984.447    |
 | Etotal =818.051    grad(E)=62.465     E(BOND)=242.356    E(ANGL)=400.117    |
 | E(IMPR)=94.891     E(VDW )=24.678     E(CDIH)=31.976     E(NOE )=24.034     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1638.399        E(kin)=813.908       temperature=1015.061   |
 | Etotal =824.491    grad(E)=66.740     E(BOND)=279.463    E(ANGL)=363.393    |
 | E(IMPR)=82.430     E(VDW )=28.040     E(CDIH)=44.883     E(NOE )=26.282     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1663.943        E(kin)=780.369       temperature=973.233    |
 | Etotal =883.574    grad(E)=67.480     E(BOND)=245.138    E(ANGL)=449.312    |
 | E(IMPR)=94.082     E(VDW )=29.862     E(CDIH)=43.962     E(NOE )=21.219     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1645.412        E(kin)=776.659       temperature=968.606    |
 | Etotal =868.754    grad(E)=67.150     E(BOND)=245.606    E(ANGL)=426.089    |
 | E(IMPR)=105.474    E(VDW )=28.900     E(CDIH)=42.521     E(NOE )=20.165     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1678.109        E(kin)=807.617       temperature=1007.215   |
 | Etotal =870.493    grad(E)=67.694     E(BOND)=260.566    E(ANGL)=432.381    |
 | E(IMPR)=95.728     E(VDW )=30.242     E(CDIH)=42.003     E(NOE )=9.573      |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1636.569        E(kin)=841.486       temperature=1049.455   |
 | Etotal =795.082    grad(E)=64.271     E(BOND)=256.257    E(ANGL)=381.912    |
 | E(IMPR)=71.949     E(VDW )=28.063     E(CDIH)=36.485     E(NOE )=20.416     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1639.335        E(kin)=822.538       temperature=1025.824   |
 | Etotal =816.797    grad(E)=65.556     E(BOND)=251.068    E(ANGL)=380.243    |
 | E(IMPR)=82.400     E(VDW )=26.345     E(CDIH)=47.588     E(NOE )=29.153     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1645.858        E(kin)=768.872       temperature=958.895    |
 | Etotal =876.986    grad(E)=66.076     E(BOND)=273.186    E(ANGL)=439.216    |
 | E(IMPR)=84.054     E(VDW )=23.066     E(CDIH)=37.415     E(NOE )=20.049     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1617.886        E(kin)=790.849       temperature=986.303    |
 | Etotal =827.037    grad(E)=67.718     E(BOND)=257.576    E(ANGL)=403.384    |
 | E(IMPR)=90.716     E(VDW )=23.918     E(CDIH)=32.465     E(NOE )=18.979     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1621.684        E(kin)=824.921       temperature=1028.796   |
 | Etotal =796.763    grad(E)=63.455     E(BOND)=241.829    E(ANGL)=392.445    |
 | E(IMPR)=75.135     E(VDW )=22.977     E(CDIH)=43.370     E(NOE )=21.008     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1631.175        E(kin)=792.857       temperature=988.808    |
 | Etotal =838.318    grad(E)=64.338     E(BOND)=233.776    E(ANGL)=425.943    |
 | E(IMPR)=91.860     E(VDW )=21.447     E(CDIH)=50.644     E(NOE )=14.647     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1626.982        E(kin)=821.579       temperature=1024.628   |
 | Etotal =805.403    grad(E)=66.390     E(BOND)=291.010    E(ANGL)=365.462    |
 | E(IMPR)=77.166     E(VDW )=19.082     E(CDIH)=44.139     E(NOE )=8.543      |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1649.558        E(kin)=840.556       temperature=1048.295   |
 | Etotal =809.002    grad(E)=64.414     E(BOND)=279.530    E(ANGL)=361.943    |
 | E(IMPR)=78.804     E(VDW )=17.623     E(CDIH)=47.475     E(NOE )=23.627     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1623.836        E(kin)=790.595       temperature=985.986    |
 | Etotal =833.241    grad(E)=64.919     E(BOND)=276.943    E(ANGL)=390.489    |
 | E(IMPR)=92.792     E(VDW )=16.604     E(CDIH)=42.352     E(NOE )=14.061     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1651.055        E(kin)=829.189       temperature=1034.118   |
 | Etotal =821.866    grad(E)=64.986     E(BOND)=255.329    E(ANGL)=390.285    |
 | E(IMPR)=94.391     E(VDW )=18.374     E(CDIH)=52.076     E(NOE )=11.411     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1635.795        E(kin)=784.092       temperature=977.876    |
 | Etotal =851.703    grad(E)=67.193     E(BOND)=283.006    E(ANGL)=404.815    |
 | E(IMPR)=76.499     E(VDW )=18.952     E(CDIH)=50.615     E(NOE )=17.816     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1623.728        E(kin)=811.491       temperature=1012.047   |
 | Etotal =812.237    grad(E)=64.387     E(BOND)=271.881    E(ANGL)=367.570    |
 | E(IMPR)=85.577     E(VDW )=19.858     E(CDIH)=51.327     E(NOE )=16.024     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1643.276        E(kin)=810.306       temperature=1010.569   |
 | Etotal =832.970    grad(E)=65.239     E(BOND)=261.824    E(ANGL)=392.697    |
 | E(IMPR)=83.934     E(VDW )=21.235     E(CDIH)=47.945     E(NOE )=25.334     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1636.411        E(kin)=761.751       temperature=950.014    |
 | Etotal =874.660    grad(E)=64.757     E(BOND)=261.731    E(ANGL)=407.493    |
 | E(IMPR)=102.018    E(VDW )=21.336     E(CDIH)=60.786     E(NOE )=21.296     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1655.927        E(kin)=836.424       temperature=1043.142   |
 | Etotal =819.503    grad(E)=65.922     E(BOND)=260.723    E(ANGL)=372.734    |
 | E(IMPR)=90.119     E(VDW )=23.167     E(CDIH)=57.330     E(NOE )=15.430     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1623.018        E(kin)=831.359       temperature=1036.826   |
 | Etotal =791.658    grad(E)=63.140     E(BOND)=242.440    E(ANGL)=370.339    |
 | E(IMPR)=90.775     E(VDW )=23.170     E(CDIH)=55.602     E(NOE )=9.331      |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1677.434        E(kin)=778.668       temperature=971.112    |
 | Etotal =898.765    grad(E)=68.952     E(BOND)=283.630    E(ANGL)=395.553    |
 | E(IMPR)=121.665    E(VDW )=22.212     E(CDIH)=62.421     E(NOE )=13.284     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1658.897        E(kin)=784.366       temperature=978.218    |
 | Etotal =874.531    grad(E)=69.846     E(BOND)=284.806    E(ANGL)=382.944    |
 | E(IMPR)=117.699    E(VDW )=21.427     E(CDIH)=48.968     E(NOE )=18.687     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1608.177        E(kin)=742.649       temperature=926.191    |
 | Etotal =865.528    grad(E)=69.237     E(BOND)=277.811    E(ANGL)=408.670    |
 | E(IMPR)=101.086    E(VDW )=18.187     E(CDIH)=42.969     E(NOE )=16.805     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1607.890        E(kin)=834.055       temperature=1040.187   |
 | Etotal =773.835    grad(E)=62.864     E(BOND)=251.489    E(ANGL)=331.278    |
 | E(IMPR)=107.508    E(VDW )=19.269     E(CDIH)=41.869     E(NOE )=22.423     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1600.730        E(kin)=767.388       temperature=957.044    |
 | Etotal =833.342    grad(E)=65.631     E(BOND)=281.344    E(ANGL)=409.196    |
 | E(IMPR)=69.369     E(VDW )=20.728     E(CDIH)=44.216     E(NOE )=8.489      |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1637.401        E(kin)=775.715       temperature=967.429    |
 | Etotal =861.686    grad(E)=65.846     E(BOND)=262.717    E(ANGL)=408.036    |
 | E(IMPR)=103.373    E(VDW )=20.797     E(CDIH)=45.392     E(NOE )=21.372     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1617.741        E(kin)=777.099       temperature=969.155    |
 | Etotal =840.642    grad(E)=65.767     E(BOND)=253.529    E(ANGL)=399.677    |
 | E(IMPR)=90.623     E(VDW )=19.883     E(CDIH)=54.375     E(NOE )=22.554     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1660.522        E(kin)=767.815       temperature=957.577    |
 | Etotal =892.707    grad(E)=68.985     E(BOND)=299.872    E(ANGL)=409.714    |
 | E(IMPR)=94.786     E(VDW )=21.030     E(CDIH)=51.417     E(NOE )=15.888     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1633.321        E(kin)=770.378       temperature=960.773    |
 | Etotal =862.943    grad(E)=66.739     E(BOND)=241.374    E(ANGL)=452.690    |
 | E(IMPR)=90.635     E(VDW )=20.268     E(CDIH)=41.229     E(NOE )=16.747     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1616.086        E(kin)=802.055       temperature=1000.278   |
 | Etotal =814.032    grad(E)=63.912     E(BOND)=266.793    E(ANGL)=377.512    |
 | E(IMPR)=88.147     E(VDW )=20.785     E(CDIH)=44.842     E(NOE )=15.953     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1622.654        E(kin)=827.522       temperature=1032.040   |
 | Etotal =795.132    grad(E)=65.735     E(BOND)=267.631    E(ANGL)=367.554    |
 | E(IMPR)=86.326     E(VDW )=22.294     E(CDIH)=38.403     E(NOE )=12.924     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1630.168        E(kin)=770.189       temperature=960.537    |
 | Etotal =859.979    grad(E)=67.278     E(BOND)=309.142    E(ANGL)=365.904    |
 | E(IMPR)=112.731    E(VDW )=23.657     E(CDIH)=37.860     E(NOE )=10.685     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1664.573        E(kin)=814.846       temperature=1016.231   |
 | Etotal =849.727    grad(E)=66.909     E(BOND)=265.937    E(ANGL)=397.459    |
 | E(IMPR)=93.424     E(VDW )=21.539     E(CDIH)=60.077     E(NOE )=11.290     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1612.755        E(kin)=794.184       temperature=990.463    |
 | Etotal =818.571    grad(E)=66.750     E(BOND)=272.179    E(ANGL)=377.316    |
 | E(IMPR)=83.691     E(VDW )=23.146     E(CDIH)=41.860     E(NOE )=20.380     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1634.543        E(kin)=803.042       temperature=1001.510   |
 | Etotal =831.501    grad(E)=65.342     E(BOND)=267.739    E(ANGL)=388.788    |
 | E(IMPR)=91.742     E(VDW )=24.934     E(CDIH)=46.277     E(NOE )=12.020     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1654.952        E(kin)=748.560       temperature=933.562    |
 | Etotal =906.392    grad(E)=67.043     E(BOND)=273.646    E(ANGL)=444.457    |
 | E(IMPR)=92.949     E(VDW )=24.032     E(CDIH)=54.975     E(NOE )=16.332     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1665.796        E(kin)=777.424       temperature=969.561    |
 | Etotal =888.372    grad(E)=66.485     E(BOND)=271.432    E(ANGL)=431.716    |
 | E(IMPR)=91.839     E(VDW )=23.147     E(CDIH)=45.004     E(NOE )=25.234     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1654.381        E(kin)=789.445       temperature=984.552    |
 | Etotal =864.936    grad(E)=67.307     E(BOND)=299.697    E(ANGL)=397.678    |
 | E(IMPR)=73.190     E(VDW )=21.761     E(CDIH)=47.580     E(NOE )=25.031     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1628.684        E(kin)=809.523       temperature=1009.592   |
 | Etotal =819.162    grad(E)=67.515     E(BOND)=311.996    E(ANGL)=349.122    |
 | E(IMPR)=84.642     E(VDW )=19.627     E(CDIH)=40.933     E(NOE )=12.841     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1640.691        E(kin)=808.793       temperature=1008.681   |
 | Etotal =831.898    grad(E)=68.601     E(BOND)=274.350    E(ANGL)=388.901    |
 | E(IMPR)=87.600     E(VDW )=20.815     E(CDIH)=42.794     E(NOE )=17.437     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1643.120        E(kin)=805.842       temperature=1005.001   |
 | Etotal =837.278    grad(E)=69.475     E(BOND)=291.708    E(ANGL)=383.369    |
 | E(IMPR)=79.891     E(VDW )=20.534     E(CDIH)=48.371     E(NOE )=13.405     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1638.601        E(kin)=792.127       temperature=987.897    |
 | Etotal =846.474    grad(E)=67.291     E(BOND)=272.084    E(ANGL)=411.750    |
 | E(IMPR)=80.283     E(VDW )=20.933     E(CDIH)=47.399     E(NOE )=14.024     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1649.991        E(kin)=800.721       temperature=998.615    |
 | Etotal =849.269    grad(E)=66.857     E(BOND)=266.716    E(ANGL)=402.087    |
 | E(IMPR)=99.443     E(VDW )=21.292     E(CDIH)=39.423     E(NOE )=20.307     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1638.593        E(kin)=815.385       temperature=1016.903   |
 | Etotal =823.208    grad(E)=68.788     E(BOND)=318.303    E(ANGL)=346.100    |
 | E(IMPR)=81.370     E(VDW )=22.397     E(CDIH)=40.849     E(NOE )=14.189     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1616.918        E(kin)=759.440       temperature=947.131    |
 | Etotal =857.478    grad(E)=67.447     E(BOND)=312.742    E(ANGL)=385.049    |
 | E(IMPR)=81.639     E(VDW )=25.375     E(CDIH)=35.028     E(NOE )=17.645     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1645.029        E(kin)=824.679       temperature=1028.494   |
 | Etotal =820.350    grad(E)=68.419     E(BOND)=288.884    E(ANGL)=382.630    |
 | E(IMPR)=74.419     E(VDW )=25.039     E(CDIH)=41.096     E(NOE )=8.282      |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1639.686        E(kin)=852.704       temperature=1063.445   |
 | Etotal =786.982    grad(E)=68.083     E(BOND)=282.761    E(ANGL)=349.834    |
 | E(IMPR)=73.909     E(VDW )=24.478     E(CDIH)=40.565     E(NOE )=15.437     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1621.326        E(kin)=802.729       temperature=1001.119   |
 | Etotal =818.597    grad(E)=65.688     E(BOND)=250.996    E(ANGL)=404.856    |
 | E(IMPR)=90.442     E(VDW )=23.880     E(CDIH)=39.257     E(NOE )=9.166      |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1620.392        E(kin)=793.106       temperature=989.118    |
 | Etotal =827.286    grad(E)=69.029     E(BOND)=277.255    E(ANGL)=408.257    |
 | E(IMPR)=66.057     E(VDW )=22.637     E(CDIH)=41.180     E(NOE )=11.900     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1637.811        E(kin)=767.517       temperature=957.205    |
 | Etotal =870.294    grad(E)=67.217     E(BOND)=290.351    E(ANGL)=381.276    |
 | E(IMPR)=111.047    E(VDW )=23.332     E(CDIH)=46.448     E(NOE )=17.839     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1652.359        E(kin)=840.587       temperature=1048.334   |
 | Etotal =811.772    grad(E)=66.460     E(BOND)=270.922    E(ANGL)=393.217    |
 | E(IMPR)=70.874     E(VDW )=25.655     E(CDIH)=39.214     E(NOE )=11.890     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1673.553        E(kin)=790.455       temperature=985.812    |
 | Etotal =883.098    grad(E)=72.951     E(BOND)=278.463    E(ANGL)=445.348    |
 | E(IMPR)=77.901     E(VDW )=27.325     E(CDIH)=34.231     E(NOE )=19.832     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1652.758        E(kin)=803.451       temperature=1002.020   |
 | Etotal =849.307    grad(E)=69.213     E(BOND)=306.232    E(ANGL)=361.154    |
 | E(IMPR)=96.003     E(VDW )=27.062     E(CDIH)=37.174     E(NOE )=21.681     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1628.853        E(kin)=816.455       temperature=1018.237   |
 | Etotal =812.398    grad(E)=66.687     E(BOND)=310.385    E(ANGL)=360.136    |
 | E(IMPR)=66.724     E(VDW )=25.640     E(CDIH)=35.426     E(NOE )=14.087     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1630.112        E(kin)=788.831       temperature=983.787    |
 | Etotal =841.281    grad(E)=68.794     E(BOND)=304.146    E(ANGL)=372.364    |
 | E(IMPR)=90.741     E(VDW )=20.573     E(CDIH)=36.185     E(NOE )=17.271     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1633.187        E(kin)=837.413       temperature=1044.376   |
 | Etotal =795.774    grad(E)=66.251     E(BOND)=294.139    E(ANGL)=340.942    |
 | E(IMPR)=81.114     E(VDW )=18.897     E(CDIH)=37.311     E(NOE )=23.371     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1617.645        E(kin)=830.592       temperature=1035.869   |
 | Etotal =787.052    grad(E)=66.463     E(BOND)=301.842    E(ANGL)=349.032    |
 | E(IMPR)=70.833     E(VDW )=16.392     E(CDIH)=38.935     E(NOE )=10.019     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1608.821        E(kin)=800.599       temperature=998.463    |
 | Etotal =808.222    grad(E)=69.125     E(BOND)=293.716    E(ANGL)=368.524    |
 | E(IMPR)=79.721     E(VDW )=14.876     E(CDIH)=38.753     E(NOE )=12.631     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1637.876        E(kin)=853.320       temperature=1064.214   |
 | Etotal =784.556    grad(E)=65.199     E(BOND)=253.905    E(ANGL)=362.371    |
 | E(IMPR)=83.364     E(VDW )=14.510     E(CDIH)=58.923     E(NOE )=11.484     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1633.794        E(kin)=784.473       temperature=978.351    |
 | Etotal =849.321    grad(E)=66.987     E(BOND)=297.119    E(ANGL)=390.444    |
 | E(IMPR)=73.514     E(VDW )=15.449     E(CDIH)=55.089     E(NOE )=17.706     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1644.725        E(kin)=796.707       temperature=993.609    |
 | Etotal =848.018    grad(E)=68.652     E(BOND)=294.246    E(ANGL)=373.372    |
 | E(IMPR)=99.943     E(VDW )=16.567     E(CDIH)=46.885     E(NOE )=17.005     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1634.133        E(kin)=790.035       temperature=985.288    |
 | Etotal =844.098    grad(E)=68.785     E(BOND)=298.107    E(ANGL)=374.696    |
 | E(IMPR)=94.096     E(VDW )=16.242     E(CDIH)=50.684     E(NOE )=10.273     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1606.297        E(kin)=799.232       temperature=996.757    |
 | Etotal =807.065    grad(E)=66.285     E(BOND)=284.184    E(ANGL)=342.740    |
 | E(IMPR)=103.492    E(VDW )=15.198     E(CDIH)=38.224     E(NOE )=23.226     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1631.522        E(kin)=817.391       temperature=1019.405   |
 | Etotal =814.131    grad(E)=68.235     E(BOND)=257.161    E(ANGL)=379.534    |
 | E(IMPR)=89.189     E(VDW )=15.694     E(CDIH)=48.426     E(NOE )=24.127     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1655.593        E(kin)=839.901       temperature=1047.478   |
 | Etotal =815.692    grad(E)=63.589     E(BOND)=238.801    E(ANGL)=398.181    |
 | E(IMPR)=100.122    E(VDW )=17.504     E(CDIH)=40.528     E(NOE )=20.555     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1613.968        E(kin)=799.927       temperature=997.624    |
 | Etotal =814.041    grad(E)=67.895     E(BOND)=291.029    E(ANGL)=366.325    |
 | E(IMPR)=88.496     E(VDW )=19.959     E(CDIH)=35.473     E(NOE )=12.759     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1627.656        E(kin)=817.369       temperature=1019.377   |
 | Etotal =810.288    grad(E)=67.909     E(BOND)=294.127    E(ANGL)=352.325    |
 | E(IMPR)=89.046     E(VDW )=20.699     E(CDIH)=33.147     E(NOE )=20.944     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1627.782        E(kin)=819.969       temperature=1022.620   |
 | Etotal =807.813    grad(E)=66.475     E(BOND)=261.891    E(ANGL)=413.916    |
 | E(IMPR)=69.085     E(VDW )=21.936     E(CDIH)=27.435     E(NOE )=13.551     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1603.547        E(kin)=797.668       temperature=994.807    |
 | Etotal =805.879    grad(E)=68.712     E(BOND)=287.989    E(ANGL)=370.981    |
 | E(IMPR)=83.112     E(VDW )=18.345     E(CDIH)=22.444     E(NOE )=23.008     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1604.072        E(kin)=749.681       temperature=934.960    |
 | Etotal =854.391    grad(E)=70.124     E(BOND)=299.230    E(ANGL)=396.332    |
 | E(IMPR)=91.076     E(VDW )=15.697     E(CDIH)=27.288     E(NOE )=24.768     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1588.296        E(kin)=855.403       temperature=1066.812   |
 | Etotal =732.892    grad(E)=66.358     E(BOND)=276.566    E(ANGL)=322.646    |
 | E(IMPR)=76.209     E(VDW )=14.914     E(CDIH)=28.427     E(NOE )=14.130     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1614.965        E(kin)=787.323       temperature=981.906    |
 | Etotal =827.642    grad(E)=66.075     E(BOND)=286.583    E(ANGL)=383.056    |
 | E(IMPR)=97.847     E(VDW )=13.290     E(CDIH)=30.421     E(NOE )=16.446     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1609.122        E(kin)=761.105       temperature=949.208    |
 | Etotal =848.017    grad(E)=71.429     E(BOND)=318.720    E(ANGL)=363.334    |
 | E(IMPR)=86.984     E(VDW )=14.301     E(CDIH)=32.479     E(NOE )=32.198     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1588.026        E(kin)=832.971       temperature=1038.836   |
 | Etotal =755.055    grad(E)=65.881     E(BOND)=276.638    E(ANGL)=344.623    |
 | E(IMPR)=85.873     E(VDW )=13.715     E(CDIH)=24.655     E(NOE )=9.550      |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1602.495        E(kin)=824.339       temperature=1028.070   |
 | Etotal =778.156    grad(E)=66.506     E(BOND)=249.988    E(ANGL)=375.203    |
 | E(IMPR)=96.727     E(VDW )=14.622     E(CDIH)=31.267     E(NOE )=10.350     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1602.654        E(kin)=796.266       temperature=993.059    |
 | Etotal =806.388    grad(E)=69.311     E(BOND)=322.108    E(ANGL)=342.966    |
 | E(IMPR)=80.749     E(VDW )=16.394     E(CDIH)=27.509     E(NOE )=16.662     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1613.890        E(kin)=827.420       temperature=1031.913   |
 | Etotal =786.469    grad(E)=70.035     E(BOND)=299.005    E(ANGL)=363.828    |
 | E(IMPR)=59.889     E(VDW )=17.513     E(CDIH)=23.318     E(NOE )=22.917     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1602.737        E(kin)=757.048       temperature=944.149    |
 | Etotal =845.689    grad(E)=69.406     E(BOND)=294.522    E(ANGL)=396.942    |
 | E(IMPR)=97.190     E(VDW )=18.360     E(CDIH)=21.625     E(NOE )=17.050     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1622.445        E(kin)=825.749       temperature=1029.829   |
 | Etotal =796.696    grad(E)=68.374     E(BOND)=298.265    E(ANGL)=377.014    |
 | E(IMPR)=59.027     E(VDW )=18.375     E(CDIH)=29.632     E(NOE )=14.381     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1602.277        E(kin)=829.530       temperature=1034.545   |
 | Etotal =772.747    grad(E)=65.937     E(BOND)=297.159    E(ANGL)=347.195    |
 | E(IMPR)=69.153     E(VDW )=18.302     E(CDIH)=22.670     E(NOE )=18.266     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1620.944        E(kin)=809.712       temperature=1009.828   |
 | Etotal =811.232    grad(E)=68.554     E(BOND)=261.799    E(ANGL)=403.191    |
 | E(IMPR)=75.820     E(VDW )=16.802     E(CDIH)=29.985     E(NOE )=23.636     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1608.750        E(kin)=804.654       temperature=1003.520   |
 | Etotal =804.095    grad(E)=69.531     E(BOND)=276.910    E(ANGL)=357.774    |
 | E(IMPR)=96.479     E(VDW )=15.935     E(CDIH)=29.889     E(NOE )=27.109     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1601.835        E(kin)=789.469       temperature=984.582    |
 | Etotal =812.366    grad(E)=70.177     E(BOND)=297.172    E(ANGL)=357.374    |
 | E(IMPR)=98.544     E(VDW )=15.288     E(CDIH)=31.563     E(NOE )=12.426     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1623.479        E(kin)=816.832       temperature=1018.708   |
 | Etotal =806.647    grad(E)=68.487     E(BOND)=266.875    E(ANGL)=406.562    |
 | E(IMPR)=63.926     E(VDW )=14.932     E(CDIH)=33.226     E(NOE )=21.127     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1613.596        E(kin)=810.663       temperature=1011.014   |
 | Etotal =802.933    grad(E)=67.333     E(BOND)=261.753    E(ANGL)=384.758    |
 | E(IMPR)=79.777     E(VDW )=15.879     E(CDIH)=41.580     E(NOE )=19.186     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1607.533        E(kin)=814.255       temperature=1015.494   |
 | Etotal =793.278    grad(E)=68.598     E(BOND)=265.788    E(ANGL)=368.069    |
 | E(IMPR)=81.745     E(VDW )=16.522     E(CDIH)=48.072     E(NOE )=13.082     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1629.391        E(kin)=793.083       temperature=989.090    |
 | Etotal =836.308    grad(E)=68.945     E(BOND)=312.369    E(ANGL)=370.434    |
 | E(IMPR)=69.586     E(VDW )=16.591     E(CDIH)=46.250     E(NOE )=21.077     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1656.518        E(kin)=844.633       temperature=1053.380   |
 | Etotal =811.885    grad(E)=66.680     E(BOND)=306.329    E(ANGL)=334.421    |
 | E(IMPR)=84.336     E(VDW )=15.958     E(CDIH)=46.967     E(NOE )=23.875     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1625.807        E(kin)=794.173       temperature=990.448    |
 | Etotal =831.634    grad(E)=67.848     E(BOND)=292.201    E(ANGL)=346.027    |
 | E(IMPR)=110.982    E(VDW )=14.148     E(CDIH)=49.553     E(NOE )=18.724     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1630.359        E(kin)=829.962       temperature=1035.082   |
 | Etotal =800.397    grad(E)=66.262     E(BOND)=262.830    E(ANGL)=366.003    |
 | E(IMPR)=97.828     E(VDW )=14.115     E(CDIH)=37.471     E(NOE )=22.151     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1657.408        E(kin)=832.411       temperature=1038.136   |
 | Etotal =824.997    grad(E)=69.273     E(BOND)=295.878    E(ANGL)=397.835    |
 | E(IMPR)=65.671     E(VDW )=14.287     E(CDIH)=30.268     E(NOE )=21.058     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1596.644        E(kin)=836.669       temperature=1043.447   |
 | Etotal =759.975    grad(E)=66.308     E(BOND)=283.824    E(ANGL)=342.741    |
 | E(IMPR)=71.259     E(VDW )=14.162     E(CDIH)=32.366     E(NOE )=15.621     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1606.200        E(kin)=785.129       temperature=979.169    |
 | Etotal =821.071    grad(E)=67.937     E(BOND)=282.177    E(ANGL)=386.385    |
 | E(IMPR)=85.878     E(VDW )=14.194     E(CDIH)=30.004     E(NOE )=22.432     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1608.112        E(kin)=830.385       temperature=1035.611   |
 | Etotal =777.727    grad(E)=67.125     E(BOND)=269.264    E(ANGL)=372.473    |
 | E(IMPR)=75.822     E(VDW )=14.781     E(CDIH)=29.292     E(NOE )=16.095     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1598.567        E(kin)=836.301       temperature=1042.989   |
 | Etotal =762.266    grad(E)=68.867     E(BOND)=292.698    E(ANGL)=339.452    |
 | E(IMPR)=65.776     E(VDW )=16.095     E(CDIH)=30.814     E(NOE )=17.430     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1605.022        E(kin)=800.316       temperature=998.110    |
 | Etotal =804.706    grad(E)=66.945     E(BOND)=303.689    E(ANGL)=362.449    |
 | E(IMPR)=76.985     E(VDW )=20.349     E(CDIH)=30.518     E(NOE )=10.715     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1587.078        E(kin)=810.341       temperature=1010.612   |
 | Etotal =776.737    grad(E)=63.669     E(BOND)=264.466    E(ANGL)=368.596    |
 | E(IMPR)=72.048     E(VDW )=24.080     E(CDIH)=29.513     E(NOE )=18.034     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1594.792        E(kin)=848.684       temperature=1058.431   |
 | Etotal =746.108    grad(E)=65.091     E(BOND)=257.294    E(ANGL)=361.985    |
 | E(IMPR)=67.270     E(VDW )=24.899     E(CDIH)=24.403     E(NOE )=10.257     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1602.230        E(kin)=778.076       temperature=970.373    |
 | Etotal =824.154    grad(E)=68.461     E(BOND)=306.290    E(ANGL)=368.672    |
 | E(IMPR)=79.808     E(VDW )=22.373     E(CDIH)=28.305     E(NOE )=18.706     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1622.955        E(kin)=776.194       temperature=968.026    |
 | Etotal =846.761    grad(E)=68.889     E(BOND)=301.167    E(ANGL)=400.594    |
 | E(IMPR)=75.807     E(VDW )=21.339     E(CDIH)=27.632     E(NOE )=20.222     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1647.102        E(kin)=839.870       temperature=1047.439   |
 | Etotal =807.233    grad(E)=67.971     E(BOND)=296.723    E(ANGL)=355.362    |
 | E(IMPR)=66.261     E(VDW )=20.596     E(CDIH)=37.513     E(NOE )=30.777     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1632.421        E(kin)=802.547       temperature=1000.892   |
 | Etotal =829.874    grad(E)=64.921     E(BOND)=243.424    E(ANGL)=428.980    |
 | E(IMPR)=75.112     E(VDW )=19.588     E(CDIH)=38.361     E(NOE )=24.411     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1610.978        E(kin)=775.775       temperature=967.504    |
 | Etotal =835.203    grad(E)=68.089     E(BOND)=290.032    E(ANGL)=392.858    |
 | E(IMPR)=71.325     E(VDW )=18.888     E(CDIH)=43.694     E(NOE )=18.406     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1630.001        E(kin)=789.354       temperature=984.438    |
 | Etotal =840.647    grad(E)=68.974     E(BOND)=279.041    E(ANGL)=417.373    |
 | E(IMPR)=68.044     E(VDW )=18.709     E(CDIH)=39.939     E(NOE )=17.541     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1619.325        E(kin)=815.553       temperature=1017.112   |
 | Etotal =803.772    grad(E)=68.738     E(BOND)=292.953    E(ANGL)=373.082    |
 | E(IMPR)=67.104     E(VDW )=17.845     E(CDIH)=35.720     E(NOE )=17.067     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1631.521        E(kin)=777.283       temperature=969.385    |
 | Etotal =854.238    grad(E)=71.884     E(BOND)=311.704    E(ANGL)=403.927    |
 | E(IMPR)=71.331     E(VDW )=16.371     E(CDIH)=34.957     E(NOE )=15.947     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1619.317        E(kin)=778.713       temperature=971.168    |
 | Etotal =840.604    grad(E)=70.569     E(BOND)=312.598    E(ANGL)=405.723    |
 | E(IMPR)=61.889     E(VDW )=15.915     E(CDIH)=35.074     E(NOE )=9.404      |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1632.204        E(kin)=794.685       temperature=991.087    |
 | Etotal =837.519    grad(E)=70.751     E(BOND)=321.101    E(ANGL)=368.841    |
 | E(IMPR)=82.091     E(VDW )=15.534     E(CDIH)=32.719     E(NOE )=17.233     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1645.607        E(kin)=828.505       temperature=1033.266   |
 | Etotal =817.101    grad(E)=68.687     E(BOND)=283.730    E(ANGL)=372.982    |
 | E(IMPR)=88.023     E(VDW )=16.388     E(CDIH)=37.379     E(NOE )=18.601     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1621.533        E(kin)=806.746       temperature=1006.129   |
 | Etotal =814.787    grad(E)=67.702     E(BOND)=296.488    E(ANGL)=352.615    |
 | E(IMPR)=98.535     E(VDW )=18.734     E(CDIH)=35.693     E(NOE )=12.723     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1647.863        E(kin)=797.891       temperature=995.085    |
 | Etotal =849.972    grad(E)=71.266     E(BOND)=291.741    E(ANGL)=386.088    |
 | E(IMPR)=94.045     E(VDW )=20.219     E(CDIH)=41.421     E(NOE )=16.459     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1625.948        E(kin)=795.965       temperature=992.684    |
 | Etotal =829.983    grad(E)=70.191     E(BOND)=292.390    E(ANGL)=390.973    |
 | E(IMPR)=68.086     E(VDW )=18.117     E(CDIH)=39.674     E(NOE )=20.743     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1623.199        E(kin)=783.400       temperature=977.013    |
 | Etotal =839.800    grad(E)=67.486     E(BOND)=291.706    E(ANGL)=387.370    |
 | E(IMPR)=76.433     E(VDW )=18.154     E(CDIH)=36.480     E(NOE )=29.657     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1601.978        E(kin)=776.095       temperature=967.902    |
 | Etotal =825.883    grad(E)=67.771     E(BOND)=255.820    E(ANGL)=412.535    |
 | E(IMPR)=84.932     E(VDW )=20.423     E(CDIH)=33.679     E(NOE )=18.495     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1614.610        E(kin)=796.446       temperature=993.283    |
 | Etotal =818.164    grad(E)=67.850     E(BOND)=266.265    E(ANGL)=414.731    |
 | E(IMPR)=72.919     E(VDW )=22.247     E(CDIH)=29.798     E(NOE )=12.205     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1616.958        E(kin)=785.955       temperature=980.200    |
 | Etotal =831.003    grad(E)=70.003     E(BOND)=280.910    E(ANGL)=401.527    |
 | E(IMPR)=81.116     E(VDW )=21.298     E(CDIH)=29.038     E(NOE )=17.114     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1608.425        E(kin)=844.932       temperature=1053.752   |
 | Etotal =763.493    grad(E)=66.817     E(BOND)=277.942    E(ANGL)=359.564    |
 | E(IMPR)=63.113     E(VDW )=20.976     E(CDIH)=26.776     E(NOE )=15.123     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1624.496        E(kin)=822.084       temperature=1025.257   |
 | Etotal =802.412    grad(E)=67.580     E(BOND)=288.423    E(ANGL)=385.813    |
 | E(IMPR)=73.957     E(VDW )=19.419     E(CDIH)=24.541     E(NOE )=10.259     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1621.463        E(kin)=804.679       temperature=1003.552   |
 | Etotal =816.783    grad(E)=70.191     E(BOND)=299.039    E(ANGL)=375.780    |
 | E(IMPR)=77.648     E(VDW )=19.708     E(CDIH)=26.769     E(NOE )=17.840     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1606.395        E(kin)=777.999       temperature=970.278    |
 | Etotal =828.396    grad(E)=69.468     E(BOND)=297.032    E(ANGL)=370.415    |
 | E(IMPR)=91.884     E(VDW )=19.115     E(CDIH)=23.595     E(NOE )=26.355     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1593.131        E(kin)=788.046       temperature=982.808    |
 | Etotal =805.085    grad(E)=66.968     E(BOND)=273.088    E(ANGL)=391.764    |
 | E(IMPR)=73.435     E(VDW )=19.913     E(CDIH)=21.081     E(NOE )=25.803     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1592.167        E(kin)=793.000       temperature=988.985    |
 | Etotal =799.168    grad(E)=69.657     E(BOND)=300.425    E(ANGL)=366.845    |
 | E(IMPR)=62.141     E(VDW )=18.672     E(CDIH)=29.750     E(NOE )=21.335     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1583.930        E(kin)=785.621       temperature=979.783    |
 | Etotal =798.310    grad(E)=66.906     E(BOND)=288.630    E(ANGL)=373.427    |
 | E(IMPR)=74.984     E(VDW )=18.532     E(CDIH)=29.973     E(NOE )=12.764     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1572.254        E(kin)=811.400       temperature=1011.933   |
 | Etotal =760.854    grad(E)=67.046     E(BOND)=282.623    E(ANGL)=355.652    |
 | E(IMPR)=66.004     E(VDW )=17.491     E(CDIH)=25.082     E(NOE )=14.002     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1604.380        E(kin)=795.640       temperature=992.278    |
 | Etotal =808.740    grad(E)=69.656     E(BOND)=307.513    E(ANGL)=371.624    |
 | E(IMPR)=71.812     E(VDW )=16.567     E(CDIH)=27.754     E(NOE )=13.470     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1612.132        E(kin)=803.211       temperature=1001.720   |
 | Etotal =808.922    grad(E)=64.571     E(BOND)=257.798    E(ANGL)=397.145    |
 | E(IMPR)=91.544     E(VDW )=16.604     E(CDIH)=30.467     E(NOE )=15.365     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1626.615        E(kin)=810.371       temperature=1010.650   |
 | Etotal =816.244    grad(E)=67.540     E(BOND)=294.541    E(ANGL)=396.689    |
 | E(IMPR)=71.019     E(VDW )=16.117     E(CDIH)=28.512     E(NOE )=9.366      |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1614.792        E(kin)=814.822       temperature=1016.201   |
 | Etotal =799.970    grad(E)=67.890     E(BOND)=278.328    E(ANGL)=372.254    |
 | E(IMPR)=83.842     E(VDW )=18.049     E(CDIH)=25.958     E(NOE )=21.539     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1637.256        E(kin)=820.511       temperature=1023.297   |
 | Etotal =816.744    grad(E)=67.983     E(BOND)=295.032    E(ANGL)=380.081    |
 | E(IMPR)=68.095     E(VDW )=19.263     E(CDIH)=30.108     E(NOE )=24.164     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1610.326        E(kin)=761.304       temperature=949.457    |
 | Etotal =849.021    grad(E)=66.856     E(BOND)=290.716    E(ANGL)=398.487    |
 | E(IMPR)=88.967     E(VDW )=19.154     E(CDIH)=32.479     E(NOE )=19.218     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1613.087        E(kin)=826.396       temperature=1030.635   |
 | Etotal =786.691    grad(E)=65.102     E(BOND)=233.918    E(ANGL)=400.883    |
 | E(IMPR)=89.139     E(VDW )=20.319     E(CDIH)=28.091     E(NOE )=14.342     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1602.441        E(kin)=783.995       temperature=977.756    |
 | Etotal =818.445    grad(E)=63.453     E(BOND)=254.545    E(ANGL)=399.384    |
 | E(IMPR)=93.285     E(VDW )=22.855     E(CDIH)=25.811     E(NOE )=22.564     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1582.866        E(kin)=836.974       temperature=1043.828   |
 | Etotal =745.892    grad(E)=64.173     E(BOND)=258.494    E(ANGL)=353.672    |
 | E(IMPR)=69.522     E(VDW )=25.950     E(CDIH)=25.669     E(NOE )=12.585     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1635.438        E(kin)=798.670       temperature=996.057    |
 | Etotal =836.767    grad(E)=64.951     E(BOND)=271.719    E(ANGL)=411.524    |
 | E(IMPR)=79.915     E(VDW )=25.560     E(CDIH)=36.533     E(NOE )=11.516     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1643.262        E(kin)=795.032       temperature=991.520    |
 | Etotal =848.230    grad(E)=65.386     E(BOND)=282.194    E(ANGL)=419.558    |
 | E(IMPR)=74.621     E(VDW )=28.064     E(CDIH)=26.509     E(NOE )=17.284     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1642.977        E(kin)=782.279       temperature=975.616    |
 | Etotal =860.697    grad(E)=68.965     E(BOND)=275.189    E(ANGL)=429.624    |
 | E(IMPR)=80.405     E(VDW )=27.942     E(CDIH)=27.118     E(NOE )=20.419     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1648.608        E(kin)=807.214       temperature=1006.713   |
 | Etotal =841.393    grad(E)=65.599     E(BOND)=287.904    E(ANGL)=366.253    |
 | E(IMPR)=96.439     E(VDW )=27.762     E(CDIH)=42.818     E(NOE )=20.217     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1630.500        E(kin)=828.672       temperature=1033.474   |
 | Etotal =801.828    grad(E)=64.051     E(BOND)=251.263    E(ANGL)=374.616    |
 | E(IMPR)=91.425     E(VDW )=27.369     E(CDIH)=44.590     E(NOE )=12.564     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1637.589        E(kin)=773.543       temperature=964.720    |
 | Etotal =864.046    grad(E)=65.815     E(BOND)=291.449    E(ANGL)=407.237    |
 | E(IMPR)=82.229     E(VDW )=26.374     E(CDIH)=36.515     E(NOE )=20.242     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1623.993        E(kin)=790.989       temperature=986.478    |
 | Etotal =833.004    grad(E)=64.726     E(BOND)=282.571    E(ANGL)=380.476    |
 | E(IMPR)=92.698     E(VDW )=22.522     E(CDIH)=34.606     E(NOE )=20.131     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1613.708        E(kin)=823.018       temperature=1026.422   |
 | Etotal =790.690    grad(E)=64.658     E(BOND)=263.836    E(ANGL)=381.471    |
 | E(IMPR)=74.825     E(VDW )=20.187     E(CDIH)=37.720     E(NOE )=12.650     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1608.728        E(kin)=774.916       temperature=966.433    |
 | Etotal =833.812    grad(E)=67.112     E(BOND)=297.589    E(ANGL)=384.284    |
 | E(IMPR)=82.771     E(VDW )=19.374     E(CDIH)=33.789     E(NOE )=16.005     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1611.412        E(kin)=812.714       temperature=1013.572   |
 | Etotal =798.698    grad(E)=63.905     E(BOND)=248.170    E(ANGL)=409.853    |
 | E(IMPR)=69.625     E(VDW )=18.236     E(CDIH)=32.278     E(NOE )=20.537     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1593.682        E(kin)=766.372       temperature=955.776    |
 | Etotal =827.311    grad(E)=65.660     E(BOND)=300.014    E(ANGL)=368.976    |
 | E(IMPR)=98.357     E(VDW )=16.979     E(CDIH)=32.952     E(NOE )=10.033     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1621.272        E(kin)=844.918       temperature=1053.735   |
 | Etotal =776.354    grad(E)=66.338     E(BOND)=262.389    E(ANGL)=379.708    |
 | E(IMPR)=68.353     E(VDW )=19.028     E(CDIH)=34.264     E(NOE )=12.612     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1591.760        E(kin)=788.627       temperature=983.532    |
 | Etotal =803.133    grad(E)=67.716     E(BOND)=266.771    E(ANGL)=384.950    |
 | E(IMPR)=84.854     E(VDW )=18.845     E(CDIH)=31.860     E(NOE )=15.853     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1600.730        E(kin)=804.155       temperature=1002.898   |
 | Etotal =796.575    grad(E)=62.329     E(BOND)=254.736    E(ANGL)=385.518    |
 | E(IMPR)=86.703     E(VDW )=17.817     E(CDIH)=33.321     E(NOE )=18.480     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1610.611        E(kin)=819.701       temperature=1022.286   |
 | Etotal =790.909    grad(E)=63.845     E(BOND)=267.020    E(ANGL)=382.088    |
 | E(IMPR)=70.795     E(VDW )=16.938     E(CDIH)=30.165     E(NOE )=23.903     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1580.227        E(kin)=814.462       temperature=1015.752   |
 | Etotal =765.765    grad(E)=64.365     E(BOND)=239.642    E(ANGL)=382.337    |
 | E(IMPR)=82.405     E(VDW )=18.149     E(CDIH)=29.452     E(NOE )=13.780     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1589.358        E(kin)=760.880       temperature=948.928    |
 | Etotal =828.478    grad(E)=68.103     E(BOND)=302.322    E(ANGL)=381.707    |
 | E(IMPR)=84.430     E(VDW )=19.484     E(CDIH)=25.490     E(NOE )=15.045     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1579.740        E(kin)=826.318       temperature=1030.538   |
 | Etotal =753.422    grad(E)=62.513     E(BOND)=249.984    E(ANGL)=357.131    |
 | E(IMPR)=82.944     E(VDW )=19.181     E(CDIH)=29.046     E(NOE )=15.136     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1612.756        E(kin)=787.220       temperature=981.777    |
 | Etotal =825.536    grad(E)=63.923     E(BOND)=270.846    E(ANGL)=396.584    |
 | E(IMPR)=88.977     E(VDW )=18.185     E(CDIH)=32.916     E(NOE )=18.029     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1619.096        E(kin)=811.770       temperature=1012.395   |
 | Etotal =807.326    grad(E)=65.141     E(BOND)=285.030    E(ANGL)=377.899    |
 | E(IMPR)=73.999     E(VDW )=19.612     E(CDIH)=33.068     E(NOE )=17.718     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1637.667        E(kin)=779.744       temperature=972.454    |
 | Etotal =857.923    grad(E)=66.347     E(BOND)=288.340    E(ANGL)=394.201    |
 | E(IMPR)=96.258     E(VDW )=19.465     E(CDIH)=28.525     E(NOE )=31.134     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1635.218        E(kin)=820.957       temperature=1023.852   |
 | Etotal =814.261    grad(E)=65.335     E(BOND)=264.295    E(ANGL)=417.035    |
 | E(IMPR)=66.151     E(VDW )=19.878     E(CDIH)=24.962     E(NOE )=21.941     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1607.045        E(kin)=833.537       temperature=1039.541   |
 | Etotal =773.508    grad(E)=63.010     E(BOND)=236.971    E(ANGL)=415.240    |
 | E(IMPR)=63.709     E(VDW )=18.676     E(CDIH)=26.319     E(NOE )=12.592     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1602.849        E(kin)=778.475       temperature=970.872    |
 | Etotal =824.373    grad(E)=65.146     E(BOND)=286.068    E(ANGL)=392.641    |
 | E(IMPR)=66.453     E(VDW )=20.207     E(CDIH)=41.571     E(NOE )=17.432     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1652.588        E(kin)=866.506       temperature=1080.658   |
 | Etotal =786.082    grad(E)=62.615     E(BOND)=244.331    E(ANGL)=369.038    |
 | E(IMPR)=82.149     E(VDW )=21.366     E(CDIH)=44.476     E(NOE )=24.722     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2825.646        E(kin)=830.543       temperature=1035.807   |
 | Etotal =1995.104   grad(E)=146.053    E(BOND)=268.392    E(ANGL)=950.946    |
 | E(IMPR)=696.649    E(VDW )=20.149     E(CDIH)=38.788     E(NOE )=20.178     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1823.236        E(kin)=840.246       temperature=1047.908   |
 | Etotal =982.990    grad(E)=105.126    E(BOND)=303.186    E(ANGL)=424.327    |
 | E(IMPR)=178.576    E(VDW )=20.212     E(CDIH)=35.144     E(NOE )=21.544     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1728.095        E(kin)=836.170       temperature=1042.825   |
 | Etotal =891.926    grad(E)=96.351     E(BOND)=262.529    E(ANGL)=371.592    |
 | E(IMPR)=186.392    E(VDW )=20.544     E(CDIH)=28.381     E(NOE )=22.487     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1708.806        E(kin)=841.845       temperature=1049.902   |
 | Etotal =866.962    grad(E)=96.729     E(BOND)=268.729    E(ANGL)=399.938    |
 | E(IMPR)=140.842    E(VDW )=19.762     E(CDIH)=24.676     E(NOE )=13.015     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1715.489        E(kin)=825.933       temperature=1030.058   |
 | Etotal =889.556    grad(E)=97.623     E(BOND)=271.863    E(ANGL)=407.897    |
 | E(IMPR)=146.804    E(VDW )=19.486     E(CDIH)=25.191     E(NOE )=18.314     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1698.546        E(kin)=864.635       temperature=1078.325   |
 | Etotal =833.911    grad(E)=89.168     E(BOND)=249.588    E(ANGL)=343.810    |
 | E(IMPR)=173.389    E(VDW )=19.014     E(CDIH)=30.625     E(NOE )=17.485     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1708.546        E(kin)=800.924       temperature=998.868    |
 | Etotal =907.621    grad(E)=95.842     E(BOND)=277.098    E(ANGL)=409.800    |
 | E(IMPR)=147.808    E(VDW )=18.130     E(CDIH)=33.476     E(NOE )=21.310     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1726.580        E(kin)=744.501       temperature=928.500    |
 | Etotal =982.079    grad(E)=102.863    E(BOND)=324.598    E(ANGL)=438.144    |
 | E(IMPR)=158.178    E(VDW )=17.861     E(CDIH)=25.681     E(NOE )=17.617     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1709.335        E(kin)=806.230       temperature=1005.485   |
 | Etotal =903.105    grad(E)=96.335     E(BOND)=294.593    E(ANGL)=428.438    |
 | E(IMPR)=122.820    E(VDW )=17.208     E(CDIH)=22.609     E(NOE )=17.438     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1705.242        E(kin)=866.031       temperature=1080.066   |
 | Etotal =839.211    grad(E)=96.362     E(BOND)=276.316    E(ANGL)=364.211    |
 | E(IMPR)=128.241    E(VDW )=16.804     E(CDIH)=23.842     E(NOE )=29.798     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1737.062        E(kin)=792.821       temperature=988.763    |
 | Etotal =944.240    grad(E)=101.705    E(BOND)=263.433    E(ANGL)=447.865    |
 | E(IMPR)=164.399    E(VDW )=17.093     E(CDIH)=26.948     E(NOE )=24.503     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1743.061        E(kin)=803.305       temperature=1001.837   |
 | Etotal =939.757    grad(E)=101.119    E(BOND)=270.213    E(ANGL)=468.316    |
 | E(IMPR)=134.804    E(VDW )=16.920     E(CDIH)=25.746     E(NOE )=23.757     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1743.748        E(kin)=810.242       temperature=1010.489   |
 | Etotal =933.506    grad(E)=101.748    E(BOND)=289.524    E(ANGL)=436.857    |
 | E(IMPR)=145.106    E(VDW )=16.865     E(CDIH)=28.249     E(NOE )=16.905     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1714.342        E(kin)=815.712       temperature=1017.310   |
 | Etotal =898.631    grad(E)=100.383    E(BOND)=278.686    E(ANGL)=416.969    |
 | E(IMPR)=137.331    E(VDW )=18.939     E(CDIH)=28.764     E(NOE )=17.943     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1731.199        E(kin)=839.775       temperature=1047.320   |
 | Etotal =891.424    grad(E)=98.109     E(BOND)=303.707    E(ANGL)=386.469    |
 | E(IMPR)=133.967    E(VDW )=18.397     E(CDIH)=31.151     E(NOE )=17.733     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1692.117        E(kin)=771.769       temperature=962.507    |
 | Etotal =920.348    grad(E)=101.719    E(BOND)=239.286    E(ANGL)=448.296    |
 | E(IMPR)=170.258    E(VDW )=16.781     E(CDIH)=30.954     E(NOE )=14.774     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1704.779        E(kin)=839.373       temperature=1046.819   |
 | Etotal =865.406    grad(E)=98.588     E(BOND)=260.500    E(ANGL)=378.638    |
 | E(IMPR)=156.615    E(VDW )=16.921     E(CDIH)=31.508     E(NOE )=21.225     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1716.599        E(kin)=828.548       temperature=1033.319   |
 | Etotal =888.051    grad(E)=96.356     E(BOND)=279.242    E(ANGL)=417.245    |
 | E(IMPR)=123.066    E(VDW )=19.818     E(CDIH)=34.127     E(NOE )=14.553     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1710.169        E(kin)=816.055       temperature=1017.739   |
 | Etotal =894.114    grad(E)=100.664    E(BOND)=304.126    E(ANGL)=379.057    |
 | E(IMPR)=138.768    E(VDW )=19.609     E(CDIH)=31.300     E(NOE )=21.253     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1722.439        E(kin)=811.218       temperature=1011.706   |
 | Etotal =911.221    grad(E)=102.925    E(BOND)=286.842    E(ANGL)=404.983    |
 | E(IMPR)=147.247    E(VDW )=20.483     E(CDIH)=28.548     E(NOE )=23.119     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1720.025        E(kin)=779.772       temperature=972.488    |
 | Etotal =940.253    grad(E)=100.667    E(BOND)=296.416    E(ANGL)=416.555    |
 | E(IMPR)=150.605    E(VDW )=23.369     E(CDIH)=38.731     E(NOE )=14.576     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1749.720        E(kin)=803.771       temperature=1002.419   |
 | Etotal =945.949    grad(E)=102.823    E(BOND)=300.234    E(ANGL)=435.410    |
 | E(IMPR)=130.559    E(VDW )=26.886     E(CDIH)=37.530     E(NOE )=15.329     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1738.737        E(kin)=793.737       temperature=989.905    |
 | Etotal =944.999    grad(E)=102.722    E(BOND)=326.947    E(ANGL)=416.809    |
 | E(IMPR)=124.061    E(VDW )=28.702     E(CDIH)=31.359     E(NOE )=17.122     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1712.596        E(kin)=815.723       temperature=1017.325   |
 | Etotal =896.873    grad(E)=96.604     E(BOND)=277.038    E(ANGL)=427.971    |
 | E(IMPR)=125.105    E(VDW )=27.943     E(CDIH)=27.861     E(NOE )=10.956     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1740.729        E(kin)=765.764       temperature=955.019    |
 | Etotal =974.964    grad(E)=104.440    E(BOND)=268.046    E(ANGL)=466.109    |
 | E(IMPR)=163.232    E(VDW )=29.077     E(CDIH)=32.223     E(NOE )=16.277     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1755.567        E(kin)=783.424       temperature=977.043    |
 | Etotal =972.143    grad(E)=102.509    E(BOND)=288.522    E(ANGL)=471.670    |
 | E(IMPR)=129.055    E(VDW )=32.765     E(CDIH)=30.905     E(NOE )=19.226     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1757.526        E(kin)=818.406       temperature=1020.671   |
 | Etotal =939.119    grad(E)=103.209    E(BOND)=276.247    E(ANGL)=457.011    |
 | E(IMPR)=124.068    E(VDW )=33.511     E(CDIH)=30.496     E(NOE )=17.785     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1753.311        E(kin)=717.840       temperature=895.250    |
 | Etotal =1035.471   grad(E)=104.661    E(BOND)=347.189    E(ANGL)=458.177    |
 | E(IMPR)=142.069    E(VDW )=33.697     E(CDIH)=38.220     E(NOE )=16.120     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1756.223        E(kin)=834.801       temperature=1041.118   |
 | Etotal =921.422    grad(E)=102.403    E(BOND)=293.149    E(ANGL)=413.798    |
 | E(IMPR)=129.065    E(VDW )=31.308     E(CDIH)=37.086     E(NOE )=17.016     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1757.983        E(kin)=804.904       temperature=1003.831   |
 | Etotal =953.079    grad(E)=104.583    E(BOND)=281.426    E(ANGL)=433.914    |
 | E(IMPR)=145.724    E(VDW )=31.669     E(CDIH)=39.898     E(NOE )=20.448     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1740.977        E(kin)=753.005       temperature=939.107    |
 | Etotal =987.972    grad(E)=106.461    E(BOND)=300.253    E(ANGL)=449.060    |
 | E(IMPR)=144.906    E(VDW )=28.762     E(CDIH)=33.359     E(NOE )=31.631     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1752.901        E(kin)=788.156       temperature=982.945    |
 | Etotal =964.744    grad(E)=106.996    E(BOND)=303.564    E(ANGL)=436.764    |
 | E(IMPR)=142.653    E(VDW )=25.773     E(CDIH)=34.746     E(NOE )=21.244     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1731.831        E(kin)=792.592       temperature=988.477    |
 | Etotal =939.239    grad(E)=102.527    E(BOND)=311.530    E(ANGL)=418.849    |
 | E(IMPR)=132.893    E(VDW )=23.115     E(CDIH)=39.596     E(NOE )=13.256     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1752.775        E(kin)=781.580       temperature=974.744    |
 | Etotal =971.194    grad(E)=110.412    E(BOND)=319.605    E(ANGL)=423.084    |
 | E(IMPR)=146.259    E(VDW )=21.915     E(CDIH)=36.867     E(NOE )=23.466     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1716.147        E(kin)=811.047       temperature=1011.493   |
 | Etotal =905.100    grad(E)=101.797    E(BOND)=324.984    E(ANGL)=375.449    |
 | E(IMPR)=134.626    E(VDW )=19.307     E(CDIH)=37.765     E(NOE )=12.968     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1718.503        E(kin)=785.405       temperature=979.514    |
 | Etotal =933.097    grad(E)=104.318    E(BOND)=358.906    E(ANGL)=386.255    |
 | E(IMPR)=108.218    E(VDW )=18.626     E(CDIH)=36.066     E(NOE )=25.027     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1720.845        E(kin)=811.013       temperature=1011.450   |
 | Etotal =909.833    grad(E)=101.030    E(BOND)=305.455    E(ANGL)=400.153    |
 | E(IMPR)=132.698    E(VDW )=17.351     E(CDIH)=37.718     E(NOE )=16.457     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1711.930        E(kin)=777.899       temperature=970.153    |
 | Etotal =934.031    grad(E)=102.600    E(BOND)=321.938    E(ANGL)=418.297    |
 | E(IMPR)=124.449    E(VDW )=16.396     E(CDIH)=37.747     E(NOE )=15.204     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1724.184        E(kin)=820.681       temperature=1023.508   |
 | Etotal =903.503    grad(E)=102.402    E(BOND)=293.185    E(ANGL)=406.543    |
 | E(IMPR)=135.953    E(VDW )=17.597     E(CDIH)=35.671     E(NOE )=14.554     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1711.312        E(kin)=809.246       temperature=1009.247   |
 | Etotal =902.066    grad(E)=98.462     E(BOND)=288.618    E(ANGL)=451.404    |
 | E(IMPR)=96.667     E(VDW )=16.881     E(CDIH)=36.929     E(NOE )=11.568     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1723.888        E(kin)=835.135       temperature=1041.534   |
 | Etotal =888.753    grad(E)=97.514     E(BOND)=322.730    E(ANGL)=383.651    |
 | E(IMPR)=109.882    E(VDW )=16.734     E(CDIH)=38.798     E(NOE )=16.957     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1736.080        E(kin)=828.478       temperature=1033.232   |
 | Etotal =907.602    grad(E)=102.857    E(BOND)=301.567    E(ANGL)=392.570    |
 | E(IMPR)=132.033    E(VDW )=17.524     E(CDIH)=48.542     E(NOE )=15.366     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1741.313        E(kin)=761.338       temperature=949.499    |
 | Etotal =979.974    grad(E)=103.227    E(BOND)=314.587    E(ANGL)=437.435    |
 | E(IMPR)=146.397    E(VDW )=17.518     E(CDIH)=47.748     E(NOE )=16.288     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1764.057        E(kin)=860.566       temperature=1073.251   |
 | Etotal =903.491    grad(E)=99.965     E(BOND)=309.448    E(ANGL)=383.699    |
 | E(IMPR)=121.865    E(VDW )=18.947     E(CDIH)=52.287     E(NOE )=17.244     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1739.444        E(kin)=814.364       temperature=1015.630   |
 | Etotal =925.080    grad(E)=103.942    E(BOND)=268.400    E(ANGL)=458.072    |
 | E(IMPR)=114.243    E(VDW )=16.476     E(CDIH)=45.711     E(NOE )=22.179     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1736.417        E(kin)=792.277       temperature=988.085    |
 | Etotal =944.140    grad(E)=104.914    E(BOND)=292.820    E(ANGL)=457.568    |
 | E(IMPR)=125.425    E(VDW )=14.795     E(CDIH)=36.575     E(NOE )=16.957     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1724.375        E(kin)=823.167       temperature=1026.609   |
 | Etotal =901.207    grad(E)=102.333    E(BOND)=308.097    E(ANGL)=413.800    |
 | E(IMPR)=101.612    E(VDW )=13.710     E(CDIH)=39.857     E(NOE )=24.131     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1730.563        E(kin)=830.229       temperature=1035.415   |
 | Etotal =900.334    grad(E)=99.150     E(BOND)=303.745    E(ANGL)=390.521    |
 | E(IMPR)=126.308    E(VDW )=13.999     E(CDIH)=41.862     E(NOE )=23.900     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1732.374        E(kin)=780.111       temperature=972.912    |
 | Etotal =952.263    grad(E)=103.288    E(BOND)=312.895    E(ANGL)=431.807    |
 | E(IMPR)=133.436    E(VDW )=14.217     E(CDIH)=41.762     E(NOE )=18.146     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1736.673        E(kin)=812.021       temperature=1012.708   |
 | Etotal =924.652    grad(E)=100.694    E(BOND)=272.746    E(ANGL)=466.136    |
 | E(IMPR)=101.777    E(VDW )=14.659     E(CDIH)=42.493     E(NOE )=26.841     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1715.513        E(kin)=789.801       temperature=984.996    |
 | Etotal =925.713    grad(E)=103.787    E(BOND)=330.277    E(ANGL)=416.460    |
 | E(IMPR)=117.490    E(VDW )=15.467     E(CDIH)=36.266     E(NOE )=9.753      |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1729.446        E(kin)=774.264       temperature=965.620    |
 | Etotal =955.182    grad(E)=100.373    E(BOND)=333.252    E(ANGL)=424.201    |
 | E(IMPR)=129.924    E(VDW )=16.470     E(CDIH)=36.079     E(NOE )=15.256     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1720.727        E(kin)=845.386       temperature=1054.319   |
 | Etotal =875.341    grad(E)=97.815     E(BOND)=280.471    E(ANGL)=435.349    |
 | E(IMPR)=101.453    E(VDW )=17.614     E(CDIH)=28.383     E(NOE )=12.070     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1726.629        E(kin)=781.101       temperature=974.146    |
 | Etotal =945.528    grad(E)=102.807    E(BOND)=333.984    E(ANGL)=420.670    |
 | E(IMPR)=129.679    E(VDW )=18.422     E(CDIH)=26.259     E(NOE )=16.515     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1707.110        E(kin)=777.917       temperature=970.176    |
 | Etotal =929.193    grad(E)=101.291    E(BOND)=328.446    E(ANGL)=429.314    |
 | E(IMPR)=105.564    E(VDW )=18.064     E(CDIH)=29.700     E(NOE )=18.105     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1721.727        E(kin)=777.721       temperature=969.931    |
 | Etotal =944.006    grad(E)=100.872    E(BOND)=329.393    E(ANGL)=445.322    |
 | E(IMPR)=99.057     E(VDW )=16.902     E(CDIH)=31.496     E(NOE )=21.836     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1716.058        E(kin)=817.353       temperature=1019.358   |
 | Etotal =898.704    grad(E)=96.782     E(BOND)=259.460    E(ANGL)=429.174    |
 | E(IMPR)=139.447    E(VDW )=15.978     E(CDIH)=36.771     E(NOE )=17.874     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1726.916        E(kin)=769.660       temperature=959.877    |
 | Etotal =957.256    grad(E)=104.229    E(BOND)=301.891    E(ANGL)=465.951    |
 | E(IMPR)=119.219    E(VDW )=15.618     E(CDIH)=30.204     E(NOE )=24.373     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1711.716        E(kin)=834.073       temperature=1040.210   |
 | Etotal =877.643    grad(E)=97.190     E(BOND)=280.616    E(ANGL)=417.675    |
 | E(IMPR)=121.695    E(VDW )=15.244     E(CDIH)=28.044     E(NOE )=14.369     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1727.783        E(kin)=800.045       temperature=997.772    |
 | Etotal =927.737    grad(E)=99.971     E(BOND)=352.813    E(ANGL)=379.453    |
 | E(IMPR)=124.296    E(VDW )=14.478     E(CDIH)=34.739     E(NOE )=21.959     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1742.559        E(kin)=812.184       temperature=1012.911   |
 | Etotal =930.375    grad(E)=102.676    E(BOND)=293.134    E(ANGL)=432.734    |
 | E(IMPR)=133.492    E(VDW )=14.734     E(CDIH)=31.089     E(NOE )=25.192     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1729.253        E(kin)=832.208       temperature=1037.884   |
 | Etotal =897.045    grad(E)=98.771     E(BOND)=298.089    E(ANGL)=422.707    |
 | E(IMPR)=112.182    E(VDW )=15.376     E(CDIH)=28.252     E(NOE )=20.439     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1729.157        E(kin)=772.637       temperature=963.590    |
 | Etotal =956.520    grad(E)=101.859    E(BOND)=337.100    E(ANGL)=430.519    |
 | E(IMPR)=123.890    E(VDW )=16.776     E(CDIH)=24.280     E(NOE )=23.955     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1715.075        E(kin)=749.699       temperature=934.983    |
 | Etotal =965.376    grad(E)=103.280    E(BOND)=285.956    E(ANGL)=487.539    |
 | E(IMPR)=129.029    E(VDW )=17.347     E(CDIH)=23.031     E(NOE )=22.474     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1710.146        E(kin)=815.099       temperature=1016.547   |
 | Etotal =895.047    grad(E)=98.418     E(BOND)=290.211    E(ANGL)=436.739    |
 | E(IMPR)=107.944    E(VDW )=17.476     E(CDIH)=28.249     E(NOE )=14.428     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1729.495        E(kin)=729.204       temperature=909.423    |
 | Etotal =1000.292   grad(E)=100.313    E(BOND)=323.943    E(ANGL)=491.239    |
 | E(IMPR)=121.800    E(VDW )=17.258     E(CDIH)=36.578     E(NOE )=9.473      |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1696.948        E(kin)=866.796       temperature=1081.020   |
 | Etotal =830.152    grad(E)=92.422     E(BOND)=295.395    E(ANGL)=385.729    |
 | E(IMPR)=83.647     E(VDW )=15.303     E(CDIH)=32.326     E(NOE )=17.752     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1724.102        E(kin)=816.233       temperature=1017.961   |
 | Etotal =907.868    grad(E)=95.749     E(BOND)=291.442    E(ANGL)=446.748    |
 | E(IMPR)=104.625    E(VDW )=14.152     E(CDIH)=31.623     E(NOE )=19.279     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1721.279        E(kin)=832.684       temperature=1038.477   |
 | Etotal =888.596    grad(E)=91.141     E(BOND)=270.676    E(ANGL)=438.505    |
 | E(IMPR)=111.529    E(VDW )=13.811     E(CDIH)=33.849     E(NOE )=20.225     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1723.231        E(kin)=807.699       temperature=1007.318   |
 | Etotal =915.531    grad(E)=97.717     E(BOND)=294.375    E(ANGL)=454.364    |
 | E(IMPR)=104.401    E(VDW )=14.535     E(CDIH)=33.821     E(NOE )=14.035     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1733.402        E(kin)=786.460       temperature=980.829    |
 | Etotal =946.942    grad(E)=101.164    E(BOND)=371.002    E(ANGL)=376.223    |
 | E(IMPR)=112.285    E(VDW )=15.065     E(CDIH)=35.059     E(NOE )=37.307     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1713.906        E(kin)=783.744       temperature=977.442    |
 | Etotal =930.162    grad(E)=96.594     E(BOND)=320.886    E(ANGL)=396.919    |
 | E(IMPR)=142.125    E(VDW )=16.083     E(CDIH)=29.866     E(NOE )=24.284     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1721.287        E(kin)=836.837       temperature=1043.657   |
 | Etotal =884.450    grad(E)=98.010     E(BOND)=277.499    E(ANGL)=430.031    |
 | E(IMPR)=112.802    E(VDW )=15.986     E(CDIH)=30.722     E(NOE )=17.410     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1707.729        E(kin)=874.849       temperature=1091.064   |
 | Etotal =832.880    grad(E)=91.204     E(BOND)=253.517    E(ANGL)=416.317    |
 | E(IMPR)=107.755    E(VDW )=15.253     E(CDIH)=28.776     E(NOE )=11.262     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1711.209        E(kin)=777.090       temperature=969.143    |
 | Etotal =934.120    grad(E)=101.944    E(BOND)=309.445    E(ANGL)=454.568    |
 | E(IMPR)=107.842    E(VDW )=15.032     E(CDIH)=29.977     E(NOE )=17.255     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1730.272        E(kin)=817.378       temperature=1019.388   |
 | Etotal =912.894    grad(E)=97.914     E(BOND)=291.944    E(ANGL)=456.116    |
 | E(IMPR)=100.442    E(VDW )=15.477     E(CDIH)=33.983     E(NOE )=14.932     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1739.575        E(kin)=813.671       temperature=1014.765   |
 | Etotal =925.904    grad(E)=97.562     E(BOND)=299.177    E(ANGL)=429.350    |
 | E(IMPR)=126.728    E(VDW )=14.831     E(CDIH)=35.806     E(NOE )=20.013     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1730.871        E(kin)=848.514       temperature=1058.220   |
 | Etotal =882.357    grad(E)=95.445     E(BOND)=294.045    E(ANGL)=403.316    |
 | E(IMPR)=116.920    E(VDW )=15.484     E(CDIH)=31.986     E(NOE )=20.605     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1732.050        E(kin)=804.306       temperature=1003.086   |
 | Etotal =927.744    grad(E)=98.186     E(BOND)=282.985    E(ANGL)=455.949    |
 | E(IMPR)=124.654    E(VDW )=15.730     E(CDIH)=34.217     E(NOE )=14.209     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1766.816        E(kin)=795.415       temperature=991.998    |
 | Etotal =971.401    grad(E)=100.168    E(BOND)=344.823    E(ANGL)=454.094    |
 | E(IMPR)=99.656     E(VDW )=15.753     E(CDIH)=42.041     E(NOE )=15.035     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1738.481        E(kin)=803.468       temperature=1002.041   |
 | Etotal =935.013    grad(E)=100.070    E(BOND)=285.510    E(ANGL)=501.373    |
 | E(IMPR)=81.458     E(VDW )=14.951     E(CDIH)=39.032     E(NOE )=12.690     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1702.333        E(kin)=806.369       temperature=1005.659   |
 | Etotal =895.965    grad(E)=97.253     E(BOND)=308.514    E(ANGL)=395.736    |
 | E(IMPR)=132.125    E(VDW )=13.758     E(CDIH)=25.325     E(NOE )=20.505     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1712.218        E(kin)=790.132       temperature=985.409    |
 | Etotal =922.087    grad(E)=99.064     E(BOND)=298.919    E(ANGL)=456.845    |
 | E(IMPR)=103.396    E(VDW )=15.363     E(CDIH)=28.741     E(NOE )=18.822     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1721.534        E(kin)=799.704       temperature=997.347    |
 | Etotal =921.830    grad(E)=100.714    E(BOND)=293.014    E(ANGL)=429.728    |
 | E(IMPR)=135.190    E(VDW )=15.662     E(CDIH)=30.445     E(NOE )=17.791     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1696.056        E(kin)=768.689       temperature=958.666    |
 | Etotal =927.367    grad(E)=101.224    E(BOND)=312.379    E(ANGL)=452.363    |
 | E(IMPR)=109.449    E(VDW )=15.428     E(CDIH)=26.133     E(NOE )=11.616     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1747.580        E(kin)=768.816       temperature=958.825    |
 | Etotal =978.764    grad(E)=103.313    E(BOND)=286.584    E(ANGL)=484.906    |
 | E(IMPR)=149.322    E(VDW )=16.858     E(CDIH)=27.378     E(NOE )=13.716     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1740.780        E(kin)=771.876       temperature=962.641    |
 | Etotal =968.905    grad(E)=103.357    E(BOND)=286.767    E(ANGL)=480.312    |
 | E(IMPR)=136.934    E(VDW )=17.161     E(CDIH)=31.288     E(NOE )=16.443     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1727.484        E(kin)=832.445       temperature=1038.179   |
 | Etotal =895.039    grad(E)=99.363     E(BOND)=309.725    E(ANGL)=425.955    |
 | E(IMPR)=99.186     E(VDW )=17.098     E(CDIH)=26.924     E(NOE )=16.151     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1730.280        E(kin)=797.466       temperature=994.555    |
 | Etotal =932.814    grad(E)=105.561    E(BOND)=317.112    E(ANGL)=438.267    |
 | E(IMPR)=118.158    E(VDW )=15.339     E(CDIH)=27.480     E(NOE )=16.458     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1727.914        E(kin)=792.976       temperature=988.956    |
 | Etotal =934.938    grad(E)=103.113    E(BOND)=293.148    E(ANGL)=460.037    |
 | E(IMPR)=126.129    E(VDW )=14.781     E(CDIH)=23.540     E(NOE )=17.302     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1707.895        E(kin)=771.139       temperature=961.722    |
 | Etotal =936.756    grad(E)=104.361    E(BOND)=329.301    E(ANGL)=405.240    |
 | E(IMPR)=136.053    E(VDW )=16.863     E(CDIH)=32.427     E(NOE )=16.872     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1725.682        E(kin)=801.026       temperature=998.996    |
 | Etotal =924.656    grad(E)=103.302    E(BOND)=285.945    E(ANGL)=450.981    |
 | E(IMPR)=121.608    E(VDW )=18.160     E(CDIH)=29.792     E(NOE )=18.169     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1744.521        E(kin)=850.905       temperature=1061.202   |
 | Etotal =893.615    grad(E)=99.608     E(BOND)=276.881    E(ANGL)=445.919    |
 | E(IMPR)=109.185    E(VDW )=17.216     E(CDIH)=29.100     E(NOE )=15.314     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1720.607        E(kin)=853.760       temperature=1064.762   |
 | Etotal =866.847    grad(E)=99.800     E(BOND)=282.125    E(ANGL)=430.916    |
 | E(IMPR)=95.447     E(VDW )=18.107     E(CDIH)=25.584     E(NOE )=14.667     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1705.793        E(kin)=844.639       temperature=1053.387   |
 | Etotal =861.154    grad(E)=96.326     E(BOND)=267.287    E(ANGL)=417.366    |
 | E(IMPR)=109.208    E(VDW )=18.050     E(CDIH)=29.688     E(NOE )=19.555     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1726.128        E(kin)=782.748       temperature=976.200    |
 | Etotal =943.380    grad(E)=105.217    E(BOND)=277.504    E(ANGL)=478.864    |
 | E(IMPR)=125.846    E(VDW )=17.915     E(CDIH)=25.356     E(NOE )=17.895     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1746.074        E(kin)=752.678       temperature=938.699    |
 | Etotal =993.396    grad(E)=107.349    E(BOND)=322.654    E(ANGL)=485.847    |
 | E(IMPR)=118.656    E(VDW )=16.894     E(CDIH)=26.973     E(NOE )=22.371     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1757.550        E(kin)=799.973       temperature=997.682    |
 | Etotal =957.577    grad(E)=102.442    E(BOND)=306.249    E(ANGL)=478.586    |
 | E(IMPR)=101.938    E(VDW )=17.349     E(CDIH)=29.706     E(NOE )=23.749     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1746.724        E(kin)=769.750       temperature=959.989    |
 | Etotal =976.974    grad(E)=106.059    E(BOND)=278.824    E(ANGL)=507.861    |
 | E(IMPR)=130.339    E(VDW )=16.782     E(CDIH)=27.336     E(NOE )=15.832     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1742.667        E(kin)=799.276       temperature=996.813    |
 | Etotal =943.390    grad(E)=106.951    E(BOND)=299.166    E(ANGL)=452.076    |
 | E(IMPR)=135.515    E(VDW )=16.929     E(CDIH)=28.599     E(NOE )=11.105     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1719.208        E(kin)=801.308       temperature=999.347    |
 | Etotal =917.901    grad(E)=102.787    E(BOND)=286.751    E(ANGL)=449.343    |
 | E(IMPR)=117.272    E(VDW )=16.340     E(CDIH)=29.096     E(NOE )=19.099     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1743.716        E(kin)=735.710       temperature=917.537    |
 | Etotal =1008.006   grad(E)=110.274    E(BOND)=340.583    E(ANGL)=467.764    |
 | E(IMPR)=133.642    E(VDW )=17.833     E(CDIH)=30.935     E(NOE )=17.249     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1750.758        E(kin)=821.277       temperature=1024.251   |
 | Etotal =929.482    grad(E)=106.748    E(BOND)=282.744    E(ANGL)=425.974    |
 | E(IMPR)=149.259    E(VDW )=19.715     E(CDIH)=36.603     E(NOE )=15.185     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1724.773        E(kin)=865.704       temperature=1079.658   |
 | Etotal =859.068    grad(E)=101.134    E(BOND)=282.075    E(ANGL)=400.885    |
 | E(IMPR)=114.867    E(VDW )=17.475     E(CDIH)=24.022     E(NOE )=19.744     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1724.990        E(kin)=784.370       temperature=978.223    |
 | Etotal =940.620    grad(E)=105.522    E(BOND)=286.062    E(ANGL)=478.225    |
 | E(IMPR)=106.852    E(VDW )=15.850     E(CDIH)=26.788     E(NOE )=26.843     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1735.019        E(kin)=792.773       temperature=988.703    |
 | Etotal =942.246    grad(E)=109.498    E(BOND)=288.817    E(ANGL)=460.865    |
 | E(IMPR)=127.296    E(VDW )=16.206     E(CDIH)=29.071     E(NOE )=19.991     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1723.435        E(kin)=811.694       temperature=1012.300   |
 | Etotal =911.741    grad(E)=101.106    E(BOND)=275.900    E(ANGL)=443.619    |
 | E(IMPR)=121.261    E(VDW )=16.407     E(CDIH)=33.035     E(NOE )=21.520     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1764.547        E(kin)=791.570       temperature=987.202    |
 | Etotal =972.977    grad(E)=107.916    E(BOND)=307.004    E(ANGL)=468.409    |
 | E(IMPR)=134.433    E(VDW )=16.074     E(CDIH)=32.468     E(NOE )=14.589     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1746.393        E(kin)=810.178       temperature=1010.410   |
 | Etotal =936.215    grad(E)=110.281    E(BOND)=278.315    E(ANGL)=471.623    |
 | E(IMPR)=118.837    E(VDW )=16.441     E(CDIH)=37.077     E(NOE )=13.923     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1733.942        E(kin)=790.986       temperature=986.474    |
 | Etotal =942.955    grad(E)=106.113    E(BOND)=319.398    E(ANGL)=441.575    |
 | E(IMPR)=118.220    E(VDW )=16.304     E(CDIH)=30.786     E(NOE )=16.674     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1733.682        E(kin)=781.319       temperature=974.418    |
 | Etotal =952.363    grad(E)=107.169    E(BOND)=308.242    E(ANGL)=454.623    |
 | E(IMPR)=133.197    E(VDW )=15.556     E(CDIH)=26.620     E(NOE )=14.125     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1721.751        E(kin)=786.280       temperature=980.605    |
 | Etotal =935.472    grad(E)=104.343    E(BOND)=285.510    E(ANGL)=470.933    |
 | E(IMPR)=121.524    E(VDW )=15.683     E(CDIH)=31.156     E(NOE )=10.666     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1724.772        E(kin)=805.957       temperature=1005.145   |
 | Etotal =918.815    grad(E)=104.405    E(BOND)=280.280    E(ANGL)=443.805    |
 | E(IMPR)=140.773    E(VDW )=14.754     E(CDIH)=24.537     E(NOE )=14.666     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1710.160        E(kin)=834.504       temperature=1040.747   |
 | Etotal =875.656    grad(E)=101.002    E(BOND)=275.441    E(ANGL)=417.236    |
 | E(IMPR)=119.636    E(VDW )=16.548     E(CDIH)=32.375     E(NOE )=14.419     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1734.953        E(kin)=748.536       temperature=933.532    |
 | Etotal =986.418    grad(E)=105.347    E(BOND)=352.260    E(ANGL)=434.119    |
 | E(IMPR)=132.003    E(VDW )=18.247     E(CDIH)=37.531     E(NOE )=12.258     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1746.062        E(kin)=822.087       temperature=1025.261   |
 | Etotal =923.975    grad(E)=100.398    E(BOND)=285.825    E(ANGL)=447.493    |
 | E(IMPR)=119.153    E(VDW )=18.857     E(CDIH)=35.712     E(NOE )=16.935     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1721.946        E(kin)=803.921       temperature=1002.606   |
 | Etotal =918.025    grad(E)=103.456    E(BOND)=266.476    E(ANGL)=454.218    |
 | E(IMPR)=121.779    E(VDW )=16.879     E(CDIH)=29.434     E(NOE )=29.238     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1742.023        E(kin)=803.079       temperature=1001.556   |
 | Etotal =938.944    grad(E)=105.960    E(BOND)=291.039    E(ANGL)=445.625    |
 | E(IMPR)=139.937    E(VDW )=16.386     E(CDIH)=26.900     E(NOE )=19.057     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1720.718        E(kin)=737.653       temperature=919.960    |
 | Etotal =983.065    grad(E)=105.017    E(BOND)=311.880    E(ANGL)=478.868    |
 | E(IMPR)=126.042    E(VDW )=15.952     E(CDIH)=33.589     E(NOE )=16.734     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1719.382        E(kin)=778.817       temperature=971.297    |
 | Etotal =940.565    grad(E)=100.846    E(BOND)=294.865    E(ANGL)=419.296    |
 | E(IMPR)=157.294    E(VDW )=17.281     E(CDIH)=35.875     E(NOE )=15.954     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1729.393        E(kin)=871.146       temperature=1086.445   |
 | Etotal =858.247    grad(E)=97.783     E(BOND)=264.739    E(ANGL)=438.256    |
 | E(IMPR)=86.040     E(VDW )=16.542     E(CDIH)=35.226     E(NOE )=17.444     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1731.400        E(kin)=789.209       temperature=984.258    |
 | Etotal =942.191    grad(E)=102.148    E(BOND)=323.583    E(ANGL)=464.114    |
 | E(IMPR)=89.045     E(VDW )=16.258     E(CDIH)=33.233     E(NOE )=15.958     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1707.539        E(kin)=798.665       temperature=996.051    |
 | Etotal =908.874    grad(E)=98.830     E(BOND)=344.390    E(ANGL)=425.859    |
 | E(IMPR)=80.074     E(VDW )=15.857     E(CDIH)=32.743     E(NOE )=9.951      |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1709.778        E(kin)=796.420       temperature=993.251    |
 | Etotal =913.358    grad(E)=100.176    E(BOND)=275.919    E(ANGL)=476.980    |
 | E(IMPR)=100.889    E(VDW )=16.264     E(CDIH)=32.454     E(NOE )=10.852     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1710.298        E(kin)=860.505       temperature=1073.174   |
 | Etotal =849.793    grad(E)=97.635     E(BOND)=275.208    E(ANGL)=407.682    |
 | E(IMPR)=101.645    E(VDW )=17.063     E(CDIH)=35.047     E(NOE )=13.148     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1737.683        E(kin)=800.212       temperature=997.980    |
 | Etotal =937.470    grad(E)=103.482    E(BOND)=287.264    E(ANGL)=472.194    |
 | E(IMPR)=96.824     E(VDW )=16.830     E(CDIH)=42.839     E(NOE )=21.520     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1753.857        E(kin)=775.694       temperature=967.403    |
 | Etotal =978.163    grad(E)=108.732    E(BOND)=290.902    E(ANGL)=448.289    |
 | E(IMPR)=158.349    E(VDW )=17.479     E(CDIH)=35.431     E(NOE )=27.713     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1714.861        E(kin)=818.318       temperature=1020.561   |
 | Etotal =896.543    grad(E)=96.387     E(BOND)=292.570    E(ANGL)=435.698    |
 | E(IMPR)=107.481    E(VDW )=16.842     E(CDIH)=31.627     E(NOE )=12.326     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1708.997        E(kin)=847.601       temperature=1057.082   |
 | Etotal =861.396    grad(E)=95.501     E(BOND)=295.324    E(ANGL)=373.389    |
 | E(IMPR)=123.151    E(VDW )=17.475     E(CDIH)=24.779     E(NOE )=27.277     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1731.945        E(kin)=762.732       temperature=951.237    |
 | Etotal =969.213    grad(E)=104.464    E(BOND)=302.953    E(ANGL)=472.942    |
 | E(IMPR)=134.217    E(VDW )=17.655     E(CDIH)=26.037     E(NOE )=15.409     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1721.498        E(kin)=751.593       temperature=937.345    |
 | Etotal =969.905    grad(E)=98.989     E(BOND)=279.778    E(ANGL)=495.365    |
 | E(IMPR)=128.074    E(VDW )=18.739     E(CDIH)=37.653     E(NOE )=10.296     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1732.718        E(kin)=786.844       temperature=981.308    |
 | Etotal =945.874    grad(E)=102.559    E(BOND)=304.601    E(ANGL)=467.722    |
 | E(IMPR)=100.440    E(VDW )=17.203     E(CDIH)=38.632     E(NOE )=17.277     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1730.083        E(kin)=733.998       temperature=915.402    |
 | Etotal =996.085    grad(E)=107.490    E(BOND)=326.384    E(ANGL)=508.452    |
 | E(IMPR)=98.542     E(VDW )=15.531     E(CDIH)=28.688     E(NOE )=18.490     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1733.614        E(kin)=801.704       temperature=999.841    |
 | Etotal =931.910    grad(E)=104.098    E(BOND)=274.637    E(ANGL)=466.555    |
 | E(IMPR)=129.419    E(VDW )=14.666     E(CDIH)=30.309     E(NOE )=16.325     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2996.224        E(kin)=829.063       temperature=1033.962   |
 | Etotal =2167.161   grad(E)=118.394    E(BOND)=308.017    E(ANGL)=427.597    |
 | E(IMPR)=96.304     E(VDW )=9.077      E(CDIH)=1306.413   E(NOE )=19.752     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1526.682        E(kin)=737.800       temperature=920.144    |
 | Etotal =788.882    grad(E)=78.168     E(BOND)=184.449    E(ANGL)=345.603    |
 | E(IMPR)=89.490     E(VDW )=13.567     E(CDIH)=78.825     E(NOE )=76.947     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968572     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1531.299        E(kin)=737.800       temperature=920.144    |
 | Etotal =793.498    grad(E)=78.168     E(BOND)=184.449    E(ANGL)=345.603    |
 | E(IMPR)=89.490     E(VDW )=18.184     E(CDIH)=78.825     E(NOE )=76.947     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1519.162        E(kin)=693.863       temperature=865.348    |
 | Etotal =825.299    grad(E)=79.213     E(BOND)=236.717    E(ANGL)=357.125    |
 | E(IMPR)=78.975     E(VDW )=19.753     E(CDIH)=35.707     E(NOE )=97.023     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.961498     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1526.026        E(kin)=693.863       temperature=865.348    |
 | Etotal =832.163    grad(E)=79.215     E(BOND)=236.717    E(ANGL)=357.125    |
 | E(IMPR)=78.975     E(VDW )=26.616     E(CDIH)=35.707     E(NOE )=97.023     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1439.912        E(kin)=706.726       temperature=881.389    |
 | Etotal =733.186    grad(E)=78.065     E(BOND)=192.985    E(ANGL)=352.367    |
 | E(IMPR)=70.006     E(VDW )=16.499     E(CDIH)=27.439     E(NOE )=73.891     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03693     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1445.383        E(kin)=706.726       temperature=881.389    |
 | Etotal =738.657    grad(E)=78.067     E(BOND)=192.985    E(ANGL)=352.367    |
 | E(IMPR)=70.006     E(VDW )=21.970     E(CDIH)=27.439     E(NOE )=73.891     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1293.651        E(kin)=665.363       temperature=829.804    |
 | Etotal =628.288    grad(E)=73.330     E(BOND)=155.528    E(ANGL)=310.417    |
 | E(IMPR)=63.777     E(VDW )=16.034     E(CDIH)=19.994     E(NOE )=62.537     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03725     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1298.539        E(kin)=665.363       temperature=829.804    |
 | Etotal =633.177    grad(E)=73.332     E(BOND)=155.528    E(ANGL)=310.417    |
 | E(IMPR)=63.777     E(VDW )=20.923     E(CDIH)=19.994     E(NOE )=62.537     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1315.753        E(kin)=584.042       temperature=728.385    |
 | Etotal =731.711    grad(E)=77.787     E(BOND)=200.057    E(ANGL)=307.585    |
 | E(IMPR)=80.259     E(VDW )=27.236     E(CDIH)=16.627     E(NOE )=99.947     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.971180     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1324.448        E(kin)=584.042       temperature=728.385    |
 | Etotal =740.406    grad(E)=77.794     E(BOND)=200.057    E(ANGL)=307.585    |
 | E(IMPR)=80.259     E(VDW )=35.931     E(CDIH)=16.627     E(NOE )=99.947     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1226.789        E(kin)=557.418       temperature=695.181    |
 | Etotal =669.371    grad(E)=74.726     E(BOND)=165.954    E(ANGL)=315.145    |
 | E(IMPR)=56.681     E(VDW )=24.025     E(CDIH)=21.944     E(NOE )=85.623     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993115     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1234.131        E(kin)=557.418       temperature=695.181    |
 | Etotal =676.713    grad(E)=74.738     E(BOND)=165.954    E(ANGL)=315.145    |
 | E(IMPR)=56.681     E(VDW )=31.366     E(CDIH)=21.944     E(NOE )=85.623     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1152.488        E(kin)=526.862       temperature=657.074    |
 | Etotal =625.625    grad(E)=74.707     E(BOND)=181.291    E(ANGL)=268.030    |
 | E(IMPR)=48.768     E(VDW )=27.549     E(CDIH)=28.333     E(NOE )=71.654     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01088     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1160.374        E(kin)=526.862       temperature=657.074    |
 | Etotal =633.512    grad(E)=74.720     E(BOND)=181.291    E(ANGL)=268.030    |
 | E(IMPR)=48.768     E(VDW )=35.435     E(CDIH)=28.333     E(NOE )=71.654     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1084.424        E(kin)=482.440       temperature=601.672    |
 | Etotal =601.984    grad(E)=77.687     E(BOND)=170.386    E(ANGL)=243.738    |
 | E(IMPR)=64.058     E(VDW )=31.633     E(CDIH)=26.783     E(NOE )=65.387     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00279     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1093.559        E(kin)=482.440       temperature=601.672    |
 | Etotal =611.119    grad(E)=77.687     E(BOND)=170.386    E(ANGL)=243.738    |
 | E(IMPR)=64.058     E(VDW )=40.767     E(CDIH)=26.783     E(NOE )=65.387     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1005.430        E(kin)=446.587       temperature=556.958    |
 | Etotal =558.843    grad(E)=70.039     E(BOND)=146.429    E(ANGL)=242.434    |
 | E(IMPR)=59.511     E(VDW )=30.154     E(CDIH)=35.473     E(NOE )=44.842     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01265     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1013.059        E(kin)=446.587       temperature=556.958    |
 | Etotal =566.473    grad(E)=70.052     E(BOND)=146.429    E(ANGL)=242.434    |
 | E(IMPR)=59.511     E(VDW )=37.783     E(CDIH)=35.473     E(NOE )=44.842     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=923.577         E(kin)=413.505       temperature=515.700    |
 | Etotal =510.072    grad(E)=66.627     E(BOND)=147.585    E(ANGL)=200.775    |
 | E(IMPR)=57.411     E(VDW )=29.862     E(CDIH)=14.183     E(NOE )=60.257     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03140     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=930.674         E(kin)=413.505       temperature=515.700    |
 | Etotal =517.169    grad(E)=66.640     E(BOND)=147.585    E(ANGL)=200.775    |
 | E(IMPR)=57.411     E(VDW )=36.959     E(CDIH)=14.183     E(NOE )=60.257     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=860.722         E(kin)=348.517       temperature=434.651    |
 | Etotal =512.205    grad(E)=69.979     E(BOND)=130.406    E(ANGL)=211.601    |
 | E(IMPR)=43.200     E(VDW )=34.117     E(CDIH)=24.427     E(NOE )=68.453     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.965891     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=869.103         E(kin)=348.517       temperature=434.651    |
 | Etotal =520.586    grad(E)=70.022     E(BOND)=130.406    E(ANGL)=211.601    |
 | E(IMPR)=43.200     E(VDW )=42.498     E(CDIH)=24.427     E(NOE )=68.453     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=776.568         E(kin)=319.384       temperature=398.318    |
 | Etotal =457.184    grad(E)=60.737     E(BOND)=112.808    E(ANGL)=180.330    |
 | E(IMPR)=38.978     E(VDW )=26.097     E(CDIH)=25.229     E(NOE )=73.742     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995795     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=781.030         E(kin)=319.384       temperature=398.318    |
 | Etotal =461.646    grad(E)=60.767     E(BOND)=112.808    E(ANGL)=180.330    |
 | E(IMPR)=38.978     E(VDW )=30.559     E(CDIH)=25.229     E(NOE )=73.742     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=685.957         E(kin)=277.745       temperature=346.388    |
 | Etotal =408.212    grad(E)=60.774     E(BOND)=98.993     E(ANGL)=156.610    |
 | E(IMPR)=43.152     E(VDW )=22.276     E(CDIH)=26.111     E(NOE )=61.071     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989679     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=688.575         E(kin)=277.745       temperature=346.388    |
 | Etotal =410.830    grad(E)=60.788     E(BOND)=98.993     E(ANGL)=156.610    |
 | E(IMPR)=43.152     E(VDW )=24.894     E(CDIH)=26.111     E(NOE )=61.071     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=602.345         E(kin)=246.481       temperature=307.397    |
 | Etotal =355.864    grad(E)=53.106     E(BOND)=73.552     E(ANGL)=147.341    |
 | E(IMPR)=40.196     E(VDW )=18.347     E(CDIH)=13.575     E(NOE )=62.853     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02466     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=604.144         E(kin)=246.481       temperature=307.397    |
 | Etotal =357.663    grad(E)=53.149     E(BOND)=73.552     E(ANGL)=147.341    |
 | E(IMPR)=40.196     E(VDW )=20.146     E(CDIH)=13.575     E(NOE )=62.853     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=517.393         E(kin)=201.149       temperature=250.862    |
 | Etotal =316.244    grad(E)=49.946     E(BOND)=72.544     E(ANGL)=116.218    |
 | E(IMPR)=32.425     E(VDW )=14.847     E(CDIH)=16.769     E(NOE )=63.441     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00345     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=517.883         E(kin)=201.149       temperature=250.862    |
 | Etotal =316.734    grad(E)=49.948     E(BOND)=72.544     E(ANGL)=116.218    |
 | E(IMPR)=32.425     E(VDW )=15.338     E(CDIH)=16.769     E(NOE )=63.441     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=439.437         E(kin)=160.661       temperature=200.367    |
 | Etotal =278.777    grad(E)=46.495     E(BOND)=66.404     E(ANGL)=92.852     |
 | E(IMPR)=27.263     E(VDW )=8.352      E(CDIH)=6.944      E(NOE )=76.961     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00184     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=439.406         E(kin)=160.661       temperature=200.367    |
 | Etotal =278.745    grad(E)=46.511     E(BOND)=66.404     E(ANGL)=92.852     |
 | E(IMPR)=27.263     E(VDW )=8.321      E(CDIH)=6.944      E(NOE )=76.961     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=356.575         E(kin)=123.055       temperature=153.468    |
 | Etotal =233.519    grad(E)=39.580     E(BOND)=47.162     E(ANGL)=76.368     |
 | E(IMPR)=19.844     E(VDW )=7.514      E(CDIH)=15.076     E(NOE )=67.555     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02312     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=355.457         E(kin)=123.055       temperature=153.468    |
 | Etotal =232.401    grad(E)=39.573     E(BOND)=47.162     E(ANGL)=76.368     |
 | E(IMPR)=19.844     E(VDW )=6.396      E(CDIH)=15.076     E(NOE )=67.555     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=274.107         E(kin)=86.497        temperature=107.874    |
 | Etotal =187.611    grad(E)=33.780     E(BOND)=33.527     E(ANGL)=58.249     |
 | E(IMPR)=14.064     E(VDW )=4.151      E(CDIH)=10.437     E(NOE )=67.182     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.07874     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =136.196    grad(E)=3.016      E(BOND)=5.106      E(ANGL)=23.433     |
 | E(IMPR)=4.859      E(VDW )=26.118     E(CDIH)=11.027     E(NOE )=65.652     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =131.980    grad(E)=1.740      E(BOND)=4.852      E(ANGL)=22.746     |
 | E(IMPR)=4.390      E(VDW )=23.669     E(CDIH)=11.146     E(NOE )=65.177     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =129.571    grad(E)=1.458      E(BOND)=4.698      E(ANGL)=22.430     |
 | E(IMPR)=3.924      E(VDW )=22.369     E(CDIH)=10.643     E(NOE )=65.507     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.715    grad(E)=1.307      E(BOND)=4.362      E(ANGL)=21.616     |
 | E(IMPR)=3.563      E(VDW )=20.976     E(CDIH)=10.715     E(NOE )=66.483     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =125.758    grad(E)=1.354      E(BOND)=4.202      E(ANGL)=20.298     |
 | E(IMPR)=3.517      E(VDW )=20.053     E(CDIH)=11.513     E(NOE )=66.175     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =124.404    grad(E)=0.884      E(BOND)=4.616      E(ANGL)=19.270     |
 | E(IMPR)=3.272      E(VDW )=19.519     E(CDIH)=11.328     E(NOE )=66.399     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.389    grad(E)=1.148      E(BOND)=4.446      E(ANGL)=19.077     |
 | E(IMPR)=3.196      E(VDW )=18.386     E(CDIH)=10.882     E(NOE )=67.402     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.277    grad(E)=0.941      E(BOND)=4.291      E(ANGL)=19.127     |
 | E(IMPR)=3.202      E(VDW )=17.682     E(CDIH)=10.659     E(NOE )=67.316     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.635    grad(E)=0.796      E(BOND)=4.302      E(ANGL)=19.253     |
 | E(IMPR)=3.217      E(VDW )=17.369     E(CDIH)=11.192     E(NOE )=66.302     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.885    grad(E)=0.965      E(BOND)=4.323      E(ANGL)=19.631     |
 | E(IMPR)=3.222      E(VDW )=17.053     E(CDIH)=11.568     E(NOE )=65.087     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.163    grad(E)=0.722      E(BOND)=4.152      E(ANGL)=19.414     |
 | E(IMPR)=3.212      E(VDW )=16.822     E(CDIH)=11.228     E(NOE )=65.335     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.861    grad(E)=0.498      E(BOND)=4.154      E(ANGL)=19.318     |
 | E(IMPR)=3.229      E(VDW )=16.570     E(CDIH)=11.059     E(NOE )=65.531     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.708    grad(E)=0.396      E(BOND)=4.129      E(ANGL)=19.159     |
 | E(IMPR)=3.261      E(VDW )=16.523     E(CDIH)=11.116     E(NOE )=65.520     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.612    grad(E)=0.269      E(BOND)=4.024      E(ANGL)=19.099     |
 | E(IMPR)=3.238      E(VDW )=16.581     E(CDIH)=11.081     E(NOE )=65.588     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.497    grad(E)=0.414      E(BOND)=4.052      E(ANGL)=19.338     |
 | E(IMPR)=3.280      E(VDW )=16.480     E(CDIH)=11.046     E(NOE )=65.300     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.323    grad(E)=0.272      E(BOND)=4.096      E(ANGL)=19.495     |
 | E(IMPR)=3.323      E(VDW )=16.340     E(CDIH)=11.118     E(NOE )=64.951     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.217    grad(E)=0.350      E(BOND)=4.078      E(ANGL)=19.352     |
 | E(IMPR)=3.342      E(VDW )=16.195     E(CDIH)=10.952     E(NOE )=65.298     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.074    grad(E)=0.333      E(BOND)=4.080      E(ANGL)=19.349     |
 | E(IMPR)=3.340      E(VDW )=16.179     E(CDIH)=10.709     E(NOE )=65.417     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.924    grad(E)=0.452      E(BOND)=4.018      E(ANGL)=19.232     |
 | E(IMPR)=3.366      E(VDW )=15.938     E(CDIH)=10.754     E(NOE )=65.617     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.797    grad(E)=0.262      E(BOND)=4.036      E(ANGL)=19.158     |
 | E(IMPR)=3.312      E(VDW )=15.767     E(CDIH)=10.893     E(NOE )=65.630     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.680    grad(E)=0.339      E(BOND)=4.036      E(ANGL)=19.217     |
 | E(IMPR)=3.231      E(VDW )=15.754     E(CDIH)=10.939     E(NOE )=65.503     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.560    grad(E)=0.397      E(BOND)=4.049      E(ANGL)=19.170     |
 | E(IMPR)=3.235      E(VDW )=15.778     E(CDIH)=11.003     E(NOE )=65.325     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.444    grad(E)=0.391      E(BOND)=4.055      E(ANGL)=19.079     |
 | E(IMPR)=3.299      E(VDW )=15.746     E(CDIH)=10.928     E(NOE )=65.336     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.333    grad(E)=0.471      E(BOND)=3.996      E(ANGL)=19.021     |
 | E(IMPR)=3.245      E(VDW )=15.608     E(CDIH)=10.859     E(NOE )=65.604     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.195    grad(E)=0.402      E(BOND)=3.992      E(ANGL)=19.052     |
 | E(IMPR)=3.310      E(VDW )=15.611     E(CDIH)=10.849     E(NOE )=65.382     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.034    grad(E)=0.326      E(BOND)=4.064      E(ANGL)=19.197     |
 | E(IMPR)=3.356      E(VDW )=15.459     E(CDIH)=10.923     E(NOE )=65.035     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.906    grad(E)=0.399      E(BOND)=3.983      E(ANGL)=19.304     |
 | E(IMPR)=3.355      E(VDW )=15.177     E(CDIH)=10.673     E(NOE )=65.414     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.796    grad(E)=0.371      E(BOND)=4.005      E(ANGL)=19.384     |
 | E(IMPR)=3.344      E(VDW )=14.928     E(CDIH)=10.552     E(NOE )=65.583     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.717    grad(E)=0.289      E(BOND)=4.042      E(ANGL)=19.291     |
 | E(IMPR)=3.351      E(VDW )=14.944     E(CDIH)=10.673     E(NOE )=65.416     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.645    grad(E)=0.320      E(BOND)=4.015      E(ANGL)=19.071     |
 | E(IMPR)=3.317      E(VDW )=14.969     E(CDIH)=10.666     E(NOE )=65.609     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.583    grad(E)=0.265      E(BOND)=3.943      E(ANGL)=18.970     |
 | E(IMPR)=3.246      E(VDW )=14.901     E(CDIH)=10.504     E(NOE )=66.019     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.514    grad(E)=0.262      E(BOND)=3.956      E(ANGL)=18.859     |
 | E(IMPR)=3.290      E(VDW )=14.785     E(CDIH)=10.437     E(NOE )=66.187     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.453    grad(E)=0.233      E(BOND)=3.968      E(ANGL)=18.912     |
 | E(IMPR)=3.285      E(VDW )=14.765     E(CDIH)=10.561     E(NOE )=65.963     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.420    grad(E)=0.192      E(BOND)=3.931      E(ANGL)=18.992     |
 | E(IMPR)=3.245      E(VDW )=14.695     E(CDIH)=10.585     E(NOE )=65.973     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.384    grad(E)=0.206      E(BOND)=3.988      E(ANGL)=18.942     |
 | E(IMPR)=3.248      E(VDW )=14.762     E(CDIH)=10.661     E(NOE )=65.784     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.330    grad(E)=0.285      E(BOND)=4.064      E(ANGL)=18.960     |
 | E(IMPR)=3.316      E(VDW )=14.850     E(CDIH)=10.753     E(NOE )=65.386     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.257    grad(E)=0.343      E(BOND)=4.065      E(ANGL)=19.038     |
 | E(IMPR)=3.285      E(VDW )=14.726     E(CDIH)=10.843     E(NOE )=65.300     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.150    grad(E)=0.338      E(BOND)=4.006      E(ANGL)=19.135     |
 | E(IMPR)=3.333      E(VDW )=14.645     E(CDIH)=11.045     E(NOE )=64.986     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.079    grad(E)=0.315      E(BOND)=3.984      E(ANGL)=19.146     |
 | E(IMPR)=3.333      E(VDW )=14.629     E(CDIH)=11.269     E(NOE )=64.718     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.996    grad(E)=0.339      E(BOND)=4.057      E(ANGL)=19.100     |
 | E(IMPR)=3.315      E(VDW )=14.703     E(CDIH)=11.244     E(NOE )=64.577     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.089 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.089  E(NOE)=  41.948

 NOEPRI: RMS diff. =   0.088,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.088,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.879114E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.190  Energy=    0.011 C=    1.000 Equil=  -70.065 Delta=   -5.875
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.958  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.804
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.773
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.77306     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.386184E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.503
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.502825     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.390
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.390144     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_30.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_30.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    31.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  958231997.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.02315      0.13534      0.01370
         ang. mom. [amu A/ps]  :  -6399.51369 -10494.09892 -29800.73544
         kin. ener. [Kcal/mol] :      0.61210
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1533.633        E(kin)=754.105       temperature=940.478    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1992.111        E(kin)=799.005       temperature=996.475    |
 | Etotal =1193.106   grad(E)=58.846     E(BOND)=231.693    E(ANGL)=403.014    |
 | E(IMPR)=92.380     E(VDW )=11.371     E(CDIH)=149.406    E(NOE )=305.243    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1890.768        E(kin)=807.521       temperature=1007.096   |
 | Etotal =1083.247   grad(E)=56.673     E(BOND)=189.779    E(ANGL)=386.354    |
 | E(IMPR)=81.855     E(VDW )=13.522     E(CDIH)=112.992    E(NOE )=298.745    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1774.203        E(kin)=829.372       temperature=1034.347   |
 | Etotal =944.831    grad(E)=55.495     E(BOND)=210.074    E(ANGL)=384.013    |
 | E(IMPR)=73.109     E(VDW )=15.939     E(CDIH)=92.181     E(NOE )=169.515    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1714.524        E(kin)=816.034       temperature=1017.712   |
 | Etotal =898.491    grad(E)=54.178     E(BOND)=190.618    E(ANGL)=360.547    |
 | E(IMPR)=69.327     E(VDW )=17.729     E(CDIH)=93.549     E(NOE )=166.720    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1698.661        E(kin)=789.245       temperature=984.303    |
 | Etotal =909.416    grad(E)=54.555     E(BOND)=212.485    E(ANGL)=327.340    |
 | E(IMPR)=80.268     E(VDW )=17.358     E(CDIH)=96.820     E(NOE )=175.145    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1684.456        E(kin)=808.778       temperature=1008.663   |
 | Etotal =875.678    grad(E)=53.451     E(BOND)=199.397    E(ANGL)=330.999    |
 | E(IMPR)=106.113    E(VDW )=17.098     E(CDIH)=95.970     E(NOE )=126.101    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1691.360        E(kin)=809.778       temperature=1009.910   |
 | Etotal =881.583    grad(E)=55.170     E(BOND)=207.080    E(ANGL)=331.985    |
 | E(IMPR)=86.861     E(VDW )=20.205     E(CDIH)=98.523     E(NOE )=136.928    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1766.621        E(kin)=819.876       temperature=1022.503   |
 | Etotal =946.745    grad(E)=57.131     E(BOND)=199.665    E(ANGL)=366.068    |
 | E(IMPR)=96.978     E(VDW )=20.154     E(CDIH)=87.402     E(NOE )=176.479    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1707.530        E(kin)=787.606       temperature=982.259    |
 | Etotal =919.924    grad(E)=55.110     E(BOND)=206.361    E(ANGL)=374.719    |
 | E(IMPR)=98.083     E(VDW )=21.339     E(CDIH)=55.675     E(NOE )=163.745    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1662.812        E(kin)=770.870       temperature=961.386    |
 | Etotal =891.942    grad(E)=56.614     E(BOND)=205.883    E(ANGL)=398.702    |
 | E(IMPR)=116.205    E(VDW )=20.704     E(CDIH)=48.530     E(NOE )=101.918    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1662.151        E(kin)=770.471       temperature=960.889    |
 | Etotal =891.680    grad(E)=53.135     E(BOND)=197.899    E(ANGL)=398.023    |
 | E(IMPR)=122.266    E(VDW )=20.731     E(CDIH)=82.642     E(NOE )=70.118     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1643.715        E(kin)=824.524       temperature=1028.301   |
 | Etotal =819.191    grad(E)=55.571     E(BOND)=184.174    E(ANGL)=376.765    |
 | E(IMPR)=82.095     E(VDW )=19.798     E(CDIH)=54.380     E(NOE )=101.979    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1639.168        E(kin)=780.466       temperature=973.354    |
 | Etotal =858.702    grad(E)=54.642     E(BOND)=207.254    E(ANGL)=391.097    |
 | E(IMPR)=87.762     E(VDW )=16.696     E(CDIH)=52.100     E(NOE )=103.792    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1638.660        E(kin)=839.332       temperature=1046.769   |
 | Etotal =799.328    grad(E)=55.195     E(BOND)=191.111    E(ANGL)=388.864    |
 | E(IMPR)=84.475     E(VDW )=15.014     E(CDIH)=51.567     E(NOE )=68.296     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1587.602        E(kin)=835.865       temperature=1042.445   |
 | Etotal =751.737    grad(E)=54.716     E(BOND)=194.544    E(ANGL)=343.266    |
 | E(IMPR)=80.780     E(VDW )=17.080     E(CDIH)=52.952     E(NOE )=63.116     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1497.591        E(kin)=797.454       temperature=994.541    |
 | Etotal =700.137    grad(E)=52.780     E(BOND)=180.740    E(ANGL)=332.504    |
 | E(IMPR)=82.430     E(VDW )=19.741     E(CDIH)=45.912     E(NOE )=38.810     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1551.577        E(kin)=791.989       temperature=987.725    |
 | Etotal =759.588    grad(E)=54.424     E(BOND)=182.980    E(ANGL)=375.897    |
 | E(IMPR)=111.564    E(VDW )=24.375     E(CDIH)=46.648     E(NOE )=18.123     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1515.714        E(kin)=796.828       temperature=993.760    |
 | Etotal =718.886    grad(E)=53.182     E(BOND)=177.232    E(ANGL)=380.675    |
 | E(IMPR)=88.335     E(VDW )=26.191     E(CDIH)=41.687     E(NOE )=4.767      |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1568.222        E(kin)=803.556       temperature=1002.150   |
 | Etotal =764.666    grad(E)=56.057     E(BOND)=199.751    E(ANGL)=388.475    |
 | E(IMPR)=85.653     E(VDW )=25.389     E(CDIH)=49.502     E(NOE )=15.896     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1620.616        E(kin)=758.874       temperature=946.426    |
 | Etotal =861.742    grad(E)=57.835     E(BOND)=232.513    E(ANGL)=414.246    |
 | E(IMPR)=117.438    E(VDW )=25.234     E(CDIH)=47.117     E(NOE )=25.193     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1618.799        E(kin)=793.742       temperature=989.911    |
 | Etotal =825.057    grad(E)=58.644     E(BOND)=218.538    E(ANGL)=412.814    |
 | E(IMPR)=93.786     E(VDW )=25.748     E(CDIH)=39.507     E(NOE )=34.664     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1567.863        E(kin)=784.866       temperature=978.841    |
 | Etotal =782.997    grad(E)=55.061     E(BOND)=175.946    E(ANGL)=386.804    |
 | E(IMPR)=122.654    E(VDW )=24.739     E(CDIH)=47.032     E(NOE )=25.823     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1560.992        E(kin)=815.786       temperature=1017.404   |
 | Etotal =745.205    grad(E)=55.430     E(BOND)=196.847    E(ANGL)=347.262    |
 | E(IMPR)=81.100     E(VDW )=25.242     E(CDIH)=63.784     E(NOE )=30.970     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1568.904        E(kin)=786.014       temperature=980.273    |
 | Etotal =782.889    grad(E)=51.857     E(BOND)=210.568    E(ANGL)=404.503    |
 | E(IMPR)=51.556     E(VDW )=27.002     E(CDIH)=67.773     E(NOE )=21.488     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1576.935        E(kin)=794.641       temperature=991.032    |
 | Etotal =782.294    grad(E)=56.418     E(BOND)=227.955    E(ANGL)=348.740    |
 | E(IMPR)=87.692     E(VDW )=27.325     E(CDIH)=71.468     E(NOE )=19.114     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1551.629        E(kin)=771.095       temperature=961.667    |
 | Etotal =780.534    grad(E)=56.276     E(BOND)=186.902    E(ANGL)=403.957    |
 | E(IMPR)=77.319     E(VDW )=24.751     E(CDIH)=63.831     E(NOE )=23.774     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1564.661        E(kin)=814.309       temperature=1015.561   |
 | Etotal =750.352    grad(E)=54.625     E(BOND)=198.790    E(ANGL)=369.508    |
 | E(IMPR)=79.879     E(VDW )=26.720     E(CDIH)=48.561     E(NOE )=26.895     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1598.938        E(kin)=789.292       temperature=984.361    |
 | Etotal =809.646    grad(E)=58.031     E(BOND)=215.577    E(ANGL)=379.999    |
 | E(IMPR)=85.341     E(VDW )=26.922     E(CDIH)=67.690     E(NOE )=34.117     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1642.118        E(kin)=811.882       temperature=1012.534   |
 | Etotal =830.235    grad(E)=57.125     E(BOND)=219.061    E(ANGL)=383.099    |
 | E(IMPR)=98.718     E(VDW )=30.305     E(CDIH)=64.285     E(NOE )=34.767     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1600.484        E(kin)=848.948       temperature=1058.762   |
 | Etotal =751.536    grad(E)=56.360     E(BOND)=205.946    E(ANGL)=352.287    |
 | E(IMPR)=68.579     E(VDW )=28.870     E(CDIH)=56.466     E(NOE )=39.388     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1599.166        E(kin)=814.113       temperature=1015.317   |
 | Etotal =785.053    grad(E)=55.297     E(BOND)=205.098    E(ANGL)=366.418    |
 | E(IMPR)=84.338     E(VDW )=26.168     E(CDIH)=66.156     E(NOE )=36.875     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1596.307        E(kin)=782.924       temperature=976.419    |
 | Etotal =813.383    grad(E)=58.439     E(BOND)=246.492    E(ANGL)=347.663    |
 | E(IMPR)=103.643    E(VDW )=25.288     E(CDIH)=53.631     E(NOE )=36.667     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1621.559        E(kin)=794.816       temperature=991.251    |
 | Etotal =826.742    grad(E)=59.512     E(BOND)=201.625    E(ANGL)=397.918    |
 | E(IMPR)=117.049    E(VDW )=24.428     E(CDIH)=51.803     E(NOE )=33.920     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1612.421        E(kin)=781.778       temperature=974.991    |
 | Etotal =830.643    grad(E)=58.978     E(BOND)=226.093    E(ANGL)=394.755    |
 | E(IMPR)=82.960     E(VDW )=21.772     E(CDIH)=61.971     E(NOE )=43.091     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1609.875        E(kin)=789.577       temperature=984.717    |
 | Etotal =820.298    grad(E)=59.678     E(BOND)=239.417    E(ANGL)=363.835    |
 | E(IMPR)=107.934    E(VDW )=21.628     E(CDIH)=61.433     E(NOE )=26.050     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1589.227        E(kin)=796.450       temperature=993.288    |
 | Etotal =792.778    grad(E)=57.693     E(BOND)=209.031    E(ANGL)=383.122    |
 | E(IMPR)=93.730     E(VDW )=22.945     E(CDIH)=55.090     E(NOE )=28.859     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1576.283        E(kin)=830.670       temperature=1035.966   |
 | Etotal =745.613    grad(E)=58.398     E(BOND)=206.265    E(ANGL)=352.370    |
 | E(IMPR)=78.600     E(VDW )=23.100     E(CDIH)=55.720     E(NOE )=29.557     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1547.745        E(kin)=842.077       temperature=1050.192   |
 | Etotal =705.668    grad(E)=54.078     E(BOND)=199.054    E(ANGL)=335.128    |
 | E(IMPR)=72.847     E(VDW )=19.763     E(CDIH)=51.653     E(NOE )=27.223     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1524.993        E(kin)=823.305       temperature=1026.780   |
 | Etotal =701.689    grad(E)=56.408     E(BOND)=193.174    E(ANGL)=351.369    |
 | E(IMPR)=86.640     E(VDW )=18.542     E(CDIH)=41.216     E(NOE )=10.748     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1555.038        E(kin)=811.328       temperature=1011.843   |
 | Etotal =743.711    grad(E)=56.845     E(BOND)=206.075    E(ANGL)=367.133    |
 | E(IMPR)=93.668     E(VDW )=20.078     E(CDIH)=29.398     E(NOE )=27.357     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1609.420        E(kin)=786.272       temperature=980.595    |
 | Etotal =823.148    grad(E)=59.947     E(BOND)=240.559    E(ANGL)=390.090    |
 | E(IMPR)=87.897     E(VDW )=21.555     E(CDIH)=39.799     E(NOE )=43.248     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1606.001        E(kin)=826.653       temperature=1030.955   |
 | Etotal =779.349    grad(E)=56.461     E(BOND)=234.670    E(ANGL)=352.100    |
 | E(IMPR)=97.144     E(VDW )=21.819     E(CDIH)=46.168     E(NOE )=27.448     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1541.909        E(kin)=776.484       temperature=968.388    |
 | Etotal =765.425    grad(E)=58.288     E(BOND)=226.891    E(ANGL)=364.987    |
 | E(IMPR)=95.615     E(VDW )=21.705     E(CDIH)=30.309     E(NOE )=25.919     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1565.158        E(kin)=805.352       temperature=1004.390   |
 | Etotal =759.806    grad(E)=57.387     E(BOND)=211.517    E(ANGL)=372.429    |
 | E(IMPR)=95.515     E(VDW )=20.874     E(CDIH)=33.529     E(NOE )=25.943     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1583.278        E(kin)=818.905       temperature=1021.294   |
 | Etotal =764.372    grad(E)=58.135     E(BOND)=203.478    E(ANGL)=359.669    |
 | E(IMPR)=88.302     E(VDW )=21.192     E(CDIH)=49.916     E(NOE )=41.815     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1588.711        E(kin)=810.118       temperature=1010.335   |
 | Etotal =778.592    grad(E)=61.273     E(BOND)=216.337    E(ANGL)=376.536    |
 | E(IMPR)=93.145     E(VDW )=21.680     E(CDIH)=42.899     E(NOE )=27.995     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1570.324        E(kin)=802.842       temperature=1001.260   |
 | Etotal =767.482    grad(E)=61.043     E(BOND)=219.185    E(ANGL)=361.992    |
 | E(IMPR)=102.425    E(VDW )=21.467     E(CDIH)=36.288     E(NOE )=26.125     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1603.356        E(kin)=780.484       temperature=973.377    |
 | Etotal =822.871    grad(E)=61.945     E(BOND)=245.700    E(ANGL)=393.265    |
 | E(IMPR)=101.348    E(VDW )=20.205     E(CDIH)=39.405     E(NOE )=22.948     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1560.345        E(kin)=792.003       temperature=987.742    |
 | Etotal =768.342    grad(E)=60.887     E(BOND)=229.424    E(ANGL)=339.607    |
 | E(IMPR)=115.153    E(VDW )=20.696     E(CDIH)=30.647     E(NOE )=32.815     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1552.625        E(kin)=823.640       temperature=1027.198   |
 | Etotal =728.985    grad(E)=59.656     E(BOND)=237.198    E(ANGL)=338.805    |
 | E(IMPR)=75.287     E(VDW )=21.440     E(CDIH)=30.178     E(NOE )=26.076     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1618.250        E(kin)=778.589       temperature=971.013    |
 | Etotal =839.662    grad(E)=59.843     E(BOND)=237.871    E(ANGL)=413.369    |
 | E(IMPR)=107.441    E(VDW )=21.203     E(CDIH)=29.949     E(NOE )=29.829     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1546.118        E(kin)=805.379       temperature=1004.424   |
 | Etotal =740.739    grad(E)=58.341     E(BOND)=222.185    E(ANGL)=376.721    |
 | E(IMPR)=73.203     E(VDW )=19.949     E(CDIH)=26.378     E(NOE )=22.303     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1593.030        E(kin)=812.994       temperature=1013.921   |
 | Etotal =780.036    grad(E)=57.720     E(BOND)=204.047    E(ANGL)=424.780    |
 | E(IMPR)=78.690     E(VDW )=18.912     E(CDIH)=31.947     E(NOE )=21.661     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1543.555        E(kin)=775.092       temperature=966.652    |
 | Etotal =768.463    grad(E)=61.172     E(BOND)=240.561    E(ANGL)=376.495    |
 | E(IMPR)=76.297     E(VDW )=18.621     E(CDIH)=38.993     E(NOE )=17.497     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1516.752        E(kin)=795.335       temperature=991.898    |
 | Etotal =721.417    grad(E)=59.631     E(BOND)=238.218    E(ANGL)=347.307    |
 | E(IMPR)=73.734     E(VDW )=19.905     E(CDIH)=25.166     E(NOE )=17.087     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1551.639        E(kin)=813.888       temperature=1015.037   |
 | Etotal =737.751    grad(E)=59.375     E(BOND)=210.340    E(ANGL)=352.433    |
 | E(IMPR)=89.670     E(VDW )=18.277     E(CDIH)=36.739     E(NOE )=30.292     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1565.404        E(kin)=799.045       temperature=996.525    |
 | Etotal =766.359    grad(E)=60.831     E(BOND)=255.629    E(ANGL)=347.229    |
 | E(IMPR)=98.236     E(VDW )=18.193     E(CDIH)=32.439     E(NOE )=14.632     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1582.041        E(kin)=780.458       temperature=973.344    |
 | Etotal =801.583    grad(E)=61.716     E(BOND)=242.089    E(ANGL)=392.506    |
 | E(IMPR)=91.038     E(VDW )=20.692     E(CDIH)=31.811     E(NOE )=23.447     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1576.068        E(kin)=832.841       temperature=1038.673   |
 | Etotal =743.227    grad(E)=61.046     E(BOND)=223.385    E(ANGL)=386.013    |
 | E(IMPR)=59.217     E(VDW )=21.648     E(CDIH)=36.872     E(NOE )=16.093     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1592.361        E(kin)=823.983       temperature=1027.626   |
 | Etotal =768.378    grad(E)=62.521     E(BOND)=228.808    E(ANGL)=350.661    |
 | E(IMPR)=115.369    E(VDW )=22.669     E(CDIH)=34.971     E(NOE )=15.900     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1572.163        E(kin)=838.839       temperature=1046.154   |
 | Etotal =733.324    grad(E)=59.347     E(BOND)=211.684    E(ANGL)=351.387    |
 | E(IMPR)=75.987     E(VDW )=23.491     E(CDIH)=46.795     E(NOE )=23.980     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1581.304        E(kin)=816.743       temperature=1018.597   |
 | Etotal =764.561    grad(E)=62.074     E(BOND)=257.814    E(ANGL)=347.478    |
 | E(IMPR)=85.200     E(VDW )=24.362     E(CDIH)=34.605     E(NOE )=15.103     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1577.082        E(kin)=842.058       temperature=1050.168   |
 | Etotal =735.024    grad(E)=58.724     E(BOND)=209.295    E(ANGL)=358.051    |
 | E(IMPR)=82.280     E(VDW )=25.448     E(CDIH)=38.286     E(NOE )=21.663     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1584.921        E(kin)=827.684       temperature=1032.241   |
 | Etotal =757.238    grad(E)=59.600     E(BOND)=235.462    E(ANGL)=356.425    |
 | E(IMPR)=74.517     E(VDW )=25.901     E(CDIH)=35.343     E(NOE )=29.591     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1573.821        E(kin)=816.782       temperature=1018.645   |
 | Etotal =757.039    grad(E)=60.672     E(BOND)=232.709    E(ANGL)=361.096    |
 | E(IMPR)=67.420     E(VDW )=29.889     E(CDIH)=40.670     E(NOE )=25.257     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1621.937        E(kin)=751.540       temperature=937.279    |
 | Etotal =870.397    grad(E)=61.490     E(BOND)=227.930    E(ANGL)=447.428    |
 | E(IMPR)=94.138     E(VDW )=30.185     E(CDIH)=51.305     E(NOE )=19.410     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1614.104        E(kin)=861.752       temperature=1074.729   |
 | Etotal =752.352    grad(E)=56.771     E(BOND)=232.088    E(ANGL)=337.053    |
 | E(IMPR)=81.270     E(VDW )=29.481     E(CDIH)=42.323     E(NOE )=30.138     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1615.981        E(kin)=798.920       temperature=996.369    |
 | Etotal =817.061    grad(E)=60.027     E(BOND)=240.236    E(ANGL)=381.620    |
 | E(IMPR)=98.817     E(VDW )=29.273     E(CDIH)=38.979     E(NOE )=28.136     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1633.141        E(kin)=796.599       temperature=993.474    |
 | Etotal =836.542    grad(E)=62.927     E(BOND)=249.749    E(ANGL)=393.072    |
 | E(IMPR)=88.402     E(VDW )=26.718     E(CDIH)=47.547     E(NOE )=31.054     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1634.961        E(kin)=825.293       temperature=1029.259   |
 | Etotal =809.668    grad(E)=58.364     E(BOND)=237.748    E(ANGL)=380.134    |
 | E(IMPR)=105.067    E(VDW )=24.791     E(CDIH)=37.000     E(NOE )=24.929     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1647.583        E(kin)=793.784       temperature=989.964    |
 | Etotal =853.798    grad(E)=61.470     E(BOND)=254.877    E(ANGL)=414.381    |
 | E(IMPR)=88.221     E(VDW )=26.182     E(CDIH)=35.531     E(NOE )=34.606     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1596.603        E(kin)=839.078       temperature=1046.451   |
 | Etotal =757.526    grad(E)=59.859     E(BOND)=218.633    E(ANGL)=367.461    |
 | E(IMPR)=73.319     E(VDW )=23.189     E(CDIH)=38.474     E(NOE )=36.449     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1604.443        E(kin)=814.295       temperature=1015.544   |
 | Etotal =790.148    grad(E)=60.752     E(BOND)=239.109    E(ANGL)=373.500    |
 | E(IMPR)=90.084     E(VDW )=24.147     E(CDIH)=47.201     E(NOE )=16.107     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1584.891        E(kin)=761.148       temperature=949.262    |
 | Etotal =823.743    grad(E)=61.421     E(BOND)=255.014    E(ANGL)=401.319    |
 | E(IMPR)=83.202     E(VDW )=23.052     E(CDIH)=43.845     E(NOE )=17.311     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1618.519        E(kin)=811.549       temperature=1012.119   |
 | Etotal =806.970    grad(E)=61.197     E(BOND)=243.331    E(ANGL)=404.814    |
 | E(IMPR)=88.898     E(VDW )=23.492     E(CDIH)=32.166     E(NOE )=14.268     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1592.895        E(kin)=825.067       temperature=1028.978   |
 | Etotal =767.828    grad(E)=59.320     E(BOND)=228.914    E(ANGL)=376.072    |
 | E(IMPR)=83.014     E(VDW )=21.732     E(CDIH)=40.703     E(NOE )=17.393     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1592.872        E(kin)=842.305       temperature=1050.476   |
 | Etotal =750.567    grad(E)=56.402     E(BOND)=229.459    E(ANGL)=369.632    |
 | E(IMPR)=78.448     E(VDW )=20.479     E(CDIH)=41.907     E(NOE )=10.642     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1607.178        E(kin)=798.376       temperature=995.690    |
 | Etotal =808.802    grad(E)=60.164     E(BOND)=223.480    E(ANGL)=413.478    |
 | E(IMPR)=74.819     E(VDW )=20.350     E(CDIH)=59.643     E(NOE )=17.031     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1618.967        E(kin)=821.258       temperature=1024.228   |
 | Etotal =797.709    grad(E)=61.371     E(BOND)=238.453    E(ANGL)=396.061    |
 | E(IMPR)=73.639     E(VDW )=18.138     E(CDIH)=40.712     E(NOE )=30.706     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1586.475        E(kin)=797.928       temperature=995.132    |
 | Etotal =788.547    grad(E)=60.051     E(BOND)=237.712    E(ANGL)=389.438    |
 | E(IMPR)=91.547     E(VDW )=16.500     E(CDIH)=39.473     E(NOE )=13.876     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1597.458        E(kin)=778.386       temperature=970.759    |
 | Etotal =819.073    grad(E)=62.423     E(BOND)=242.814    E(ANGL)=408.055    |
 | E(IMPR)=71.100     E(VDW )=15.724     E(CDIH)=57.210     E(NOE )=24.170     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1575.418        E(kin)=849.373       temperature=1059.291   |
 | Etotal =726.045    grad(E)=59.807     E(BOND)=233.851    E(ANGL)=321.659    |
 | E(IMPR)=95.930     E(VDW )=15.563     E(CDIH)=48.615     E(NOE )=10.427     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1604.430        E(kin)=816.263       temperature=1017.999   |
 | Etotal =788.167    grad(E)=59.563     E(BOND)=245.015    E(ANGL)=378.349    |
 | E(IMPR)=79.319     E(VDW )=18.352     E(CDIH)=55.131     E(NOE )=12.001     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1621.047        E(kin)=788.042       temperature=982.803    |
 | Etotal =833.005    grad(E)=63.569     E(BOND)=259.912    E(ANGL)=404.643    |
 | E(IMPR)=74.427     E(VDW )=19.190     E(CDIH)=50.915     E(NOE )=23.918     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1601.799        E(kin)=792.525       temperature=988.394    |
 | Etotal =809.273    grad(E)=63.349     E(BOND)=258.501    E(ANGL)=398.470    |
 | E(IMPR)=61.728     E(VDW )=20.002     E(CDIH)=41.218     E(NOE )=29.355     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1587.305        E(kin)=782.055       temperature=975.336    |
 | Etotal =805.250    grad(E)=62.871     E(BOND)=258.304    E(ANGL)=378.684    |
 | E(IMPR)=95.232     E(VDW )=21.452     E(CDIH)=35.056     E(NOE )=16.522     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1633.958        E(kin)=798.689       temperature=996.081    |
 | Etotal =835.269    grad(E)=62.324     E(BOND)=245.011    E(ANGL)=406.045    |
 | E(IMPR)=86.959     E(VDW )=22.372     E(CDIH)=52.894     E(NOE )=21.988     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1631.414        E(kin)=803.786       temperature=1002.438   |
 | Etotal =827.628    grad(E)=62.371     E(BOND)=226.870    E(ANGL)=406.439    |
 | E(IMPR)=101.984    E(VDW )=22.419     E(CDIH)=51.357     E(NOE )=18.560     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1614.812        E(kin)=816.607       temperature=1018.427   |
 | Etotal =798.205    grad(E)=62.984     E(BOND)=223.100    E(ANGL)=409.878    |
 | E(IMPR)=69.508     E(VDW )=21.841     E(CDIH)=55.984     E(NOE )=17.894     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1648.845        E(kin)=775.182       temperature=966.764    |
 | Etotal =873.664    grad(E)=63.821     E(BOND)=232.801    E(ANGL)=428.531    |
 | E(IMPR)=94.607     E(VDW )=19.026     E(CDIH)=68.110     E(NOE )=30.590     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1632.403        E(kin)=807.167       temperature=1006.655   |
 | Etotal =825.236    grad(E)=63.341     E(BOND)=253.082    E(ANGL)=355.115    |
 | E(IMPR)=105.020    E(VDW )=17.193     E(CDIH)=61.232     E(NOE )=33.593     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1593.313        E(kin)=798.722       temperature=996.122    |
 | Etotal =794.591    grad(E)=62.714     E(BOND)=247.914    E(ANGL)=368.256    |
 | E(IMPR)=77.046     E(VDW )=18.463     E(CDIH)=57.184     E(NOE )=25.728     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1618.428        E(kin)=816.310       temperature=1018.057   |
 | Etotal =802.118    grad(E)=61.677     E(BOND)=246.800    E(ANGL)=342.464    |
 | E(IMPR)=114.938    E(VDW )=19.259     E(CDIH)=49.947     E(NOE )=28.711     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1601.209        E(kin)=850.998       temperature=1061.317   |
 | Etotal =750.212    grad(E)=58.706     E(BOND)=228.157    E(ANGL)=347.766    |
 | E(IMPR)=62.914     E(VDW )=22.190     E(CDIH)=63.571     E(NOE )=25.614     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1634.864        E(kin)=799.920       temperature=997.616    |
 | Etotal =834.944    grad(E)=61.777     E(BOND)=259.486    E(ANGL)=362.294    |
 | E(IMPR)=86.646     E(VDW )=21.443     E(CDIH)=71.364     E(NOE )=33.711     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1618.640        E(kin)=819.512       temperature=1022.051   |
 | Etotal =799.127    grad(E)=62.071     E(BOND)=246.610    E(ANGL)=390.250    |
 | E(IMPR)=67.504     E(VDW )=21.069     E(CDIH)=61.499     E(NOE )=12.196     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1591.351        E(kin)=786.385       temperature=980.736    |
 | Etotal =804.966    grad(E)=62.151     E(BOND)=250.185    E(ANGL)=390.278    |
 | E(IMPR)=76.268     E(VDW )=20.813     E(CDIH)=50.085     E(NOE )=17.337     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1593.687        E(kin)=855.421       temperature=1066.834   |
 | Etotal =738.266    grad(E)=56.393     E(BOND)=212.963    E(ANGL)=358.737    |
 | E(IMPR)=79.572     E(VDW )=17.611     E(CDIH)=50.252     E(NOE )=19.130     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1582.658        E(kin)=784.199       temperature=978.009    |
 | Etotal =798.460    grad(E)=61.986     E(BOND)=245.514    E(ANGL)=399.275    |
 | E(IMPR)=78.991     E(VDW )=15.519     E(CDIH)=38.835     E(NOE )=20.325     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1587.142        E(kin)=789.858       temperature=985.067    |
 | Etotal =797.284    grad(E)=62.572     E(BOND)=255.091    E(ANGL)=374.804    |
 | E(IMPR)=90.147     E(VDW )=14.301     E(CDIH)=39.594     E(NOE )=23.347     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1582.238        E(kin)=817.010       temperature=1018.929   |
 | Etotal =765.229    grad(E)=61.243     E(BOND)=239.416    E(ANGL)=370.865    |
 | E(IMPR)=75.969     E(VDW )=14.629     E(CDIH)=33.965     E(NOE )=30.385     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1583.137        E(kin)=795.390       temperature=991.967    |
 | Etotal =787.747    grad(E)=61.381     E(BOND)=237.552    E(ANGL)=397.378    |
 | E(IMPR)=75.484     E(VDW )=14.402     E(CDIH)=36.618     E(NOE )=26.312     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1603.365        E(kin)=723.397       temperature=902.181    |
 | Etotal =879.968    grad(E)=65.837     E(BOND)=254.944    E(ANGL)=459.627    |
 | E(IMPR)=89.072     E(VDW )=15.624     E(CDIH)=46.535     E(NOE )=14.165     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1618.863        E(kin)=818.186       temperature=1020.397   |
 | Etotal =800.677    grad(E)=59.029     E(BOND)=235.980    E(ANGL)=404.364    |
 | E(IMPR)=82.780     E(VDW )=15.716     E(CDIH)=47.124     E(NOE )=14.712     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1619.337        E(kin)=830.656       temperature=1035.948   |
 | Etotal =788.681    grad(E)=62.376     E(BOND)=254.122    E(ANGL)=363.734    |
 | E(IMPR)=90.224     E(VDW )=16.314     E(CDIH)=46.555     E(NOE )=17.732     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1616.081        E(kin)=754.004       temperature=940.352    |
 | Etotal =862.077    grad(E)=65.501     E(BOND)=269.526    E(ANGL)=427.587    |
 | E(IMPR)=71.968     E(VDW )=18.005     E(CDIH)=49.074     E(NOE )=25.917     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1617.127        E(kin)=805.733       temperature=1004.866   |
 | Etotal =811.394    grad(E)=62.706     E(BOND)=258.737    E(ANGL)=384.446    |
 | E(IMPR)=87.288     E(VDW )=21.359     E(CDIH)=40.543     E(NOE )=19.020     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1610.264        E(kin)=775.993       temperature=967.776    |
 | Etotal =834.271    grad(E)=63.604     E(BOND)=245.378    E(ANGL)=410.087    |
 | E(IMPR)=84.407     E(VDW )=21.535     E(CDIH)=35.762     E(NOE )=37.102     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1617.072        E(kin)=782.201       temperature=975.518    |
 | Etotal =834.871    grad(E)=62.432     E(BOND)=255.513    E(ANGL)=398.866    |
 | E(IMPR)=85.097     E(VDW )=24.794     E(CDIH)=40.699     E(NOE )=29.903     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1630.636        E(kin)=773.190       temperature=964.279    |
 | Etotal =857.447    grad(E)=66.251     E(BOND)=261.087    E(ANGL)=389.371    |
 | E(IMPR)=106.286    E(VDW )=26.255     E(CDIH)=44.257     E(NOE )=30.190     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1636.527        E(kin)=802.634       temperature=1001.000   |
 | Etotal =833.893    grad(E)=66.578     E(BOND)=258.690    E(ANGL)=417.405    |
 | E(IMPR)=62.346     E(VDW )=24.634     E(CDIH)=38.712     E(NOE )=32.106     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1643.773        E(kin)=819.179       temperature=1021.634   |
 | Etotal =824.595    grad(E)=65.445     E(BOND)=245.216    E(ANGL)=403.247    |
 | E(IMPR)=97.756     E(VDW )=24.997     E(CDIH)=36.513     E(NOE )=16.865     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1652.801        E(kin)=812.131       temperature=1012.845   |
 | Etotal =840.670    grad(E)=64.699     E(BOND)=278.128    E(ANGL)=386.499    |
 | E(IMPR)=90.203     E(VDW )=23.631     E(CDIH)=35.874     E(NOE )=26.335     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1622.667        E(kin)=786.454       temperature=980.822    |
 | Etotal =836.213    grad(E)=65.538     E(BOND)=260.704    E(ANGL)=414.553    |
 | E(IMPR)=76.054     E(VDW )=23.908     E(CDIH)=43.321     E(NOE )=17.671     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1621.490        E(kin)=813.173       temperature=1014.145   |
 | Etotal =808.317    grad(E)=64.246     E(BOND)=258.855    E(ANGL)=383.907    |
 | E(IMPR)=83.735     E(VDW )=23.209     E(CDIH)=35.915     E(NOE )=22.697     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1598.396        E(kin)=829.204       temperature=1034.137   |
 | Etotal =769.192    grad(E)=63.837     E(BOND)=253.482    E(ANGL)=359.122    |
 | E(IMPR)=76.418     E(VDW )=21.135     E(CDIH)=38.185     E(NOE )=20.850     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1591.113        E(kin)=799.030       temperature=996.506    |
 | Etotal =792.083    grad(E)=64.356     E(BOND)=230.520    E(ANGL)=399.821    |
 | E(IMPR)=82.559     E(VDW )=20.292     E(CDIH)=48.756     E(NOE )=10.135     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1604.848        E(kin)=802.899       temperature=1001.332   |
 | Etotal =801.949    grad(E)=60.357     E(BOND)=257.561    E(ANGL)=372.863    |
 | E(IMPR)=85.418     E(VDW )=20.590     E(CDIH)=51.080     E(NOE )=14.437     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1626.035        E(kin)=860.116       temperature=1072.689   |
 | Etotal =765.919    grad(E)=61.534     E(BOND)=240.610    E(ANGL)=375.552    |
 | E(IMPR)=64.730     E(VDW )=22.219     E(CDIH)=46.117     E(NOE )=16.693     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1613.632        E(kin)=767.691       temperature=957.422    |
 | Etotal =845.941    grad(E)=63.836     E(BOND)=274.504    E(ANGL)=389.523    |
 | E(IMPR)=95.375     E(VDW )=23.617     E(CDIH)=40.931     E(NOE )=21.990     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1611.059        E(kin)=850.851       temperature=1061.134   |
 | Etotal =760.209    grad(E)=60.792     E(BOND)=226.600    E(ANGL)=369.992    |
 | E(IMPR)=75.723     E(VDW )=25.788     E(CDIH)=38.709     E(NOE )=23.397     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1609.383        E(kin)=802.770       temperature=1001.170   |
 | Etotal =806.613    grad(E)=64.078     E(BOND)=259.264    E(ANGL)=375.809    |
 | E(IMPR)=76.631     E(VDW )=25.851     E(CDIH)=40.756     E(NOE )=28.302     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1648.056        E(kin)=806.651       temperature=1006.011   |
 | Etotal =841.405    grad(E)=66.119     E(BOND)=257.373    E(ANGL)=404.160    |
 | E(IMPR)=84.951     E(VDW )=26.589     E(CDIH)=53.448     E(NOE )=14.885     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1628.316        E(kin)=822.151       temperature=1025.341   |
 | Etotal =806.165    grad(E)=63.786     E(BOND)=272.020    E(ANGL)=359.862    |
 | E(IMPR)=72.113     E(VDW )=26.540     E(CDIH)=49.729     E(NOE )=25.901     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1652.800        E(kin)=839.595       temperature=1047.096   |
 | Etotal =813.205    grad(E)=65.517     E(BOND)=258.988    E(ANGL)=377.814    |
 | E(IMPR)=78.629     E(VDW )=26.627     E(CDIH)=40.295     E(NOE )=30.853     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1630.185        E(kin)=804.336       temperature=1003.124   |
 | Etotal =825.849    grad(E)=65.493     E(BOND)=259.214    E(ANGL)=402.272    |
 | E(IMPR)=85.608     E(VDW )=26.498     E(CDIH)=32.721     E(NOE )=19.535     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1610.616        E(kin)=793.247       temperature=989.293    |
 | Etotal =817.369    grad(E)=64.410     E(BOND)=248.712    E(ANGL)=394.918    |
 | E(IMPR)=85.476     E(VDW )=26.459     E(CDIH)=36.657     E(NOE )=25.146     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1615.652        E(kin)=835.206       temperature=1041.623   |
 | Etotal =780.446    grad(E)=62.119     E(BOND)=253.482    E(ANGL)=363.486    |
 | E(IMPR)=91.805     E(VDW )=28.704     E(CDIH)=31.594     E(NOE )=11.376     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1627.863        E(kin)=816.252       temperature=1017.984   |
 | Etotal =811.611    grad(E)=62.893     E(BOND)=260.634    E(ANGL)=394.936    |
 | E(IMPR)=81.807     E(VDW )=32.038     E(CDIH)=30.697     E(NOE )=11.499     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1609.191        E(kin)=844.748       temperature=1053.523   |
 | Etotal =764.442    grad(E)=63.814     E(BOND)=247.119    E(ANGL)=343.120    |
 | E(IMPR)=85.988     E(VDW )=31.219     E(CDIH)=33.876     E(NOE )=23.120     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1623.949        E(kin)=817.448       temperature=1019.476   |
 | Etotal =806.501    grad(E)=62.569     E(BOND)=259.037    E(ANGL)=370.833    |
 | E(IMPR)=95.537     E(VDW )=33.099     E(CDIH)=33.372     E(NOE )=14.623     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1629.157        E(kin)=805.965       temperature=1005.155   |
 | Etotal =823.192    grad(E)=64.388     E(BOND)=221.990    E(ANGL)=425.787    |
 | E(IMPR)=93.093     E(VDW )=33.053     E(CDIH)=33.281     E(NOE )=15.987     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1639.686        E(kin)=809.307       temperature=1009.323   |
 | Etotal =830.378    grad(E)=64.029     E(BOND)=253.265    E(ANGL)=407.553    |
 | E(IMPR)=84.098     E(VDW )=34.526     E(CDIH)=39.558     E(NOE )=11.379     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1632.385        E(kin)=824.399       temperature=1028.145   |
 | Etotal =807.986    grad(E)=65.980     E(BOND)=259.209    E(ANGL)=387.795    |
 | E(IMPR)=76.049     E(VDW )=34.555     E(CDIH)=32.107     E(NOE )=18.270     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1598.368        E(kin)=783.963       temperature=977.716    |
 | Etotal =814.404    grad(E)=63.499     E(BOND)=247.286    E(ANGL)=390.500    |
 | E(IMPR)=94.811     E(VDW )=31.999     E(CDIH)=33.635     E(NOE )=16.174     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1613.319        E(kin)=771.461       temperature=962.123    |
 | Etotal =841.858    grad(E)=67.411     E(BOND)=285.363    E(ANGL)=395.364    |
 | E(IMPR)=78.781     E(VDW )=29.537     E(CDIH)=31.443     E(NOE )=21.370     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1624.882        E(kin)=812.171       temperature=1012.895   |
 | Etotal =812.711    grad(E)=67.712     E(BOND)=282.168    E(ANGL)=377.687    |
 | E(IMPR)=67.109     E(VDW )=25.303     E(CDIH)=33.833     E(NOE )=26.610     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1589.573        E(kin)=841.863       temperature=1049.925   |
 | Etotal =747.710    grad(E)=64.188     E(BOND)=246.993    E(ANGL)=352.024    |
 | E(IMPR)=77.768     E(VDW )=21.642     E(CDIH)=40.956     E(NOE )=8.327      |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1591.451        E(kin)=760.227       temperature=948.113    |
 | Etotal =831.224    grad(E)=69.262     E(BOND)=306.940    E(ANGL)=358.275    |
 | E(IMPR)=95.670     E(VDW )=20.576     E(CDIH)=32.915     E(NOE )=16.846     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1594.236        E(kin)=805.603       temperature=1004.703   |
 | Etotal =788.634    grad(E)=65.104     E(BOND)=263.295    E(ANGL)=385.987    |
 | E(IMPR)=69.267     E(VDW )=21.565     E(CDIH)=37.396     E(NOE )=11.124     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1603.202        E(kin)=833.531       temperature=1039.534   |
 | Etotal =769.672    grad(E)=64.545     E(BOND)=249.028    E(ANGL)=368.928    |
 | E(IMPR)=61.547     E(VDW )=22.689     E(CDIH)=47.392     E(NOE )=20.089     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1587.798        E(kin)=786.043       temperature=980.310    |
 | Etotal =801.755    grad(E)=63.290     E(BOND)=250.158    E(ANGL)=385.234    |
 | E(IMPR)=84.980     E(VDW )=24.195     E(CDIH)=44.478     E(NOE )=12.709     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1623.636        E(kin)=808.035       temperature=1007.737   |
 | Etotal =815.600    grad(E)=66.669     E(BOND)=292.150    E(ANGL)=369.905    |
 | E(IMPR)=74.114     E(VDW )=25.332     E(CDIH)=39.691     E(NOE )=14.409     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1598.357        E(kin)=797.343       temperature=994.402    |
 | Etotal =801.014    grad(E)=64.799     E(BOND)=281.898    E(ANGL)=354.897    |
 | E(IMPR)=79.778     E(VDW )=21.688     E(CDIH)=36.429     E(NOE )=26.326     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1580.463        E(kin)=824.366       temperature=1028.104   |
 | Etotal =756.097    grad(E)=61.624     E(BOND)=212.820    E(ANGL)=397.233    |
 | E(IMPR)=65.226     E(VDW )=21.061     E(CDIH)=42.381     E(NOE )=17.377     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1603.091        E(kin)=799.252       temperature=996.783    |
 | Etotal =803.839    grad(E)=64.995     E(BOND)=239.509    E(ANGL)=414.989    |
 | E(IMPR)=70.360     E(VDW )=21.240     E(CDIH)=36.742     E(NOE )=20.999     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1594.493        E(kin)=817.874       temperature=1020.008   |
 | Etotal =776.619    grad(E)=62.879     E(BOND)=248.210    E(ANGL)=382.736    |
 | E(IMPR)=70.400     E(VDW )=20.882     E(CDIH)=31.358     E(NOE )=23.032     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1597.829        E(kin)=772.288       temperature=963.155    |
 | Etotal =825.541    grad(E)=68.544     E(BOND)=310.644    E(ANGL)=385.015    |
 | E(IMPR)=62.623     E(VDW )=17.631     E(CDIH)=34.746     E(NOE )=14.882     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1596.252        E(kin)=844.768       temperature=1053.548   |
 | Etotal =751.484    grad(E)=62.866     E(BOND)=242.828    E(ANGL)=367.047    |
 | E(IMPR)=73.642     E(VDW )=15.870     E(CDIH)=36.594     E(NOE )=15.503     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1585.569        E(kin)=787.867       temperature=982.584    |
 | Etotal =797.702    grad(E)=67.347     E(BOND)=269.335    E(ANGL)=371.891    |
 | E(IMPR)=87.782     E(VDW )=14.890     E(CDIH)=32.657     E(NOE )=21.147     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1583.604        E(kin)=800.653       temperature=998.530    |
 | Etotal =782.951    grad(E)=65.821     E(BOND)=269.535    E(ANGL)=365.021    |
 | E(IMPR)=80.393     E(VDW )=15.121     E(CDIH)=41.738     E(NOE )=11.143     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1601.332        E(kin)=803.792       temperature=1002.446   |
 | Etotal =797.540    grad(E)=67.849     E(BOND)=272.188    E(ANGL)=373.602    |
 | E(IMPR)=86.256     E(VDW )=16.287     E(CDIH)=39.195     E(NOE )=10.011     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1597.363        E(kin)=839.395       temperature=1046.848   |
 | Etotal =757.967    grad(E)=65.606     E(BOND)=253.311    E(ANGL)=378.639    |
 | E(IMPR)=64.319     E(VDW )=16.540     E(CDIH)=31.717     E(NOE )=13.441     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1602.420        E(kin)=804.594       temperature=1003.445   |
 | Etotal =797.826    grad(E)=69.241     E(BOND)=270.623    E(ANGL)=379.968    |
 | E(IMPR)=78.164     E(VDW )=18.067     E(CDIH)=32.077     E(NOE )=18.927     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1617.592        E(kin)=787.770       temperature=982.463    |
 | Etotal =829.823    grad(E)=67.597     E(BOND)=280.401    E(ANGL)=389.901    |
 | E(IMPR)=80.448     E(VDW )=21.011     E(CDIH)=39.628     E(NOE )=18.434     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1616.512        E(kin)=857.797       temperature=1069.797   |
 | Etotal =758.715    grad(E)=62.255     E(BOND)=238.021    E(ANGL)=382.623    |
 | E(IMPR)=60.681     E(VDW )=18.627     E(CDIH)=33.778     E(NOE )=24.986     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1595.609        E(kin)=801.134       temperature=999.130    |
 | Etotal =794.475    grad(E)=65.849     E(BOND)=295.138    E(ANGL)=345.761    |
 | E(IMPR)=66.257     E(VDW )=16.368     E(CDIH)=30.412     E(NOE )=40.539     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1582.554        E(kin)=817.524       temperature=1019.571   |
 | Etotal =765.030    grad(E)=65.316     E(BOND)=239.472    E(ANGL)=386.768    |
 | E(IMPR)=63.023     E(VDW )=15.665     E(CDIH)=36.503     E(NOE )=23.600     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1578.417        E(kin)=815.816       temperature=1017.441   |
 | Etotal =762.601    grad(E)=66.130     E(BOND)=267.499    E(ANGL)=364.247    |
 | E(IMPR)=62.495     E(VDW )=14.280     E(CDIH)=33.885     E(NOE )=20.195     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1597.282        E(kin)=785.996       temperature=980.251    |
 | Etotal =811.286    grad(E)=66.641     E(BOND)=265.739    E(ANGL)=397.562    |
 | E(IMPR)=76.614     E(VDW )=13.656     E(CDIH)=30.643     E(NOE )=27.072     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1601.117        E(kin)=769.713       temperature=959.943    |
 | Etotal =831.404    grad(E)=68.866     E(BOND)=276.240    E(ANGL)=403.969    |
 | E(IMPR)=81.620     E(VDW )=13.150     E(CDIH)=34.088     E(NOE )=22.337     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1601.609        E(kin)=815.085       temperature=1016.528   |
 | Etotal =786.524    grad(E)=67.822     E(BOND)=281.187    E(ANGL)=357.079    |
 | E(IMPR)=81.973     E(VDW )=13.075     E(CDIH)=32.644     E(NOE )=20.566     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1595.214        E(kin)=801.977       temperature=1000.181   |
 | Etotal =793.237    grad(E)=68.794     E(BOND)=277.566    E(ANGL)=362.944    |
 | E(IMPR)=69.074     E(VDW )=14.065     E(CDIH)=35.271     E(NOE )=34.317     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1635.621        E(kin)=851.197       temperature=1061.565   |
 | Etotal =784.424    grad(E)=64.664     E(BOND)=252.820    E(ANGL)=394.463    |
 | E(IMPR)=62.710     E(VDW )=15.449     E(CDIH)=30.710     E(NOE )=28.273     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1586.365        E(kin)=792.255       temperature=988.057    |
 | Etotal =794.110    grad(E)=68.435     E(BOND)=281.077    E(ANGL)=369.992    |
 | E(IMPR)=80.718     E(VDW )=15.488     E(CDIH)=24.882     E(NOE )=21.953     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1595.842        E(kin)=795.117       temperature=991.626    |
 | Etotal =800.725    grad(E)=66.609     E(BOND)=263.950    E(ANGL)=397.869    |
 | E(IMPR)=69.898     E(VDW )=17.418     E(CDIH)=37.691     E(NOE )=13.900     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1604.800        E(kin)=736.860       temperature=918.971    |
 | Etotal =867.939    grad(E)=69.928     E(BOND)=287.808    E(ANGL)=400.942    |
 | E(IMPR)=85.698     E(VDW )=16.760     E(CDIH)=42.209     E(NOE )=34.522     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1599.114        E(kin)=814.933       temperature=1016.339   |
 | Etotal =784.182    grad(E)=66.125     E(BOND)=250.502    E(ANGL)=385.160    |
 | E(IMPR)=81.375     E(VDW )=16.914     E(CDIH)=33.549     E(NOE )=16.681     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1613.264        E(kin)=800.689       temperature=998.576    |
 | Etotal =812.574    grad(E)=70.155     E(BOND)=310.016    E(ANGL)=349.922    |
 | E(IMPR)=75.965     E(VDW )=18.630     E(CDIH)=40.712     E(NOE )=17.330     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1579.595        E(kin)=818.683       temperature=1021.016   |
 | Etotal =760.912    grad(E)=65.620     E(BOND)=267.490    E(ANGL)=369.423    |
 | E(IMPR)=61.591     E(VDW )=18.659     E(CDIH)=28.230     E(NOE )=15.519     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1573.512        E(kin)=826.701       temperature=1031.016   |
 | Etotal =746.811    grad(E)=63.106     E(BOND)=248.097    E(ANGL)=372.269    |
 | E(IMPR)=58.763     E(VDW )=18.659     E(CDIH)=34.795     E(NOE )=14.228     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1591.520        E(kin)=794.025       temperature=990.264    |
 | Etotal =797.496    grad(E)=65.368     E(BOND)=266.039    E(ANGL)=379.361    |
 | E(IMPR)=68.901     E(VDW )=19.270     E(CDIH)=46.793     E(NOE )=17.130     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1613.506        E(kin)=831.306       temperature=1036.759   |
 | Etotal =782.200    grad(E)=67.002     E(BOND)=267.578    E(ANGL)=362.804    |
 | E(IMPR)=71.034     E(VDW )=19.503     E(CDIH)=42.984     E(NOE )=18.297     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1617.488        E(kin)=793.450       temperature=989.547    |
 | Etotal =824.038    grad(E)=69.992     E(BOND)=282.860    E(ANGL)=389.334    |
 | E(IMPR)=82.645     E(VDW )=21.310     E(CDIH)=34.866     E(NOE )=13.023     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1603.827        E(kin)=849.517       temperature=1059.471   |
 | Etotal =754.310    grad(E)=63.649     E(BOND)=237.726    E(ANGL)=372.447    |
 | E(IMPR)=75.262     E(VDW )=24.276     E(CDIH)=29.567     E(NOE )=15.033     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1583.876        E(kin)=745.438       temperature=929.669    |
 | Etotal =838.439    grad(E)=69.018     E(BOND)=279.295    E(ANGL)=402.467    |
 | E(IMPR)=79.690     E(VDW )=25.007     E(CDIH)=30.996     E(NOE )=20.983     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1577.862        E(kin)=821.937       temperature=1025.074   |
 | Etotal =755.925    grad(E)=65.598     E(BOND)=285.249    E(ANGL)=342.003    |
 | E(IMPR)=60.154     E(VDW )=24.270     E(CDIH)=25.213     E(NOE )=19.035     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1567.139        E(kin)=775.037       temperature=966.583    |
 | Etotal =792.102    grad(E)=66.277     E(BOND)=270.110    E(ANGL)=396.632    |
 | E(IMPR)=64.496     E(VDW )=24.075     E(CDIH)=17.755     E(NOE )=19.034     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1583.518        E(kin)=774.038       temperature=965.337    |
 | Etotal =809.480    grad(E)=69.829     E(BOND)=246.352    E(ANGL)=421.620    |
 | E(IMPR)=85.305     E(VDW )=21.972     E(CDIH)=20.220     E(NOE )=14.010     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1593.890        E(kin)=852.431       temperature=1063.105   |
 | Etotal =741.458    grad(E)=64.465     E(BOND)=241.256    E(ANGL)=349.452    |
 | E(IMPR)=82.251     E(VDW )=19.778     E(CDIH)=26.902     E(NOE )=21.820     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1598.070        E(kin)=819.094       temperature=1021.529   |
 | Etotal =778.976    grad(E)=69.765     E(BOND)=315.198    E(ANGL)=335.897    |
 | E(IMPR)=65.100     E(VDW )=16.910     E(CDIH)=25.134     E(NOE )=20.738     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1564.266        E(kin)=780.701       temperature=973.647    |
 | Etotal =783.565    grad(E)=67.905     E(BOND)=280.552    E(ANGL)=367.907    |
 | E(IMPR)=77.590     E(VDW )=17.173     E(CDIH)=15.806     E(NOE )=24.536     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1595.659        E(kin)=812.807       temperature=1013.688   |
 | Etotal =782.852    grad(E)=70.014     E(BOND)=295.518    E(ANGL)=357.967    |
 | E(IMPR)=71.463     E(VDW )=15.673     E(CDIH)=16.749     E(NOE )=25.482     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1597.467        E(kin)=779.269       temperature=971.861    |
 | Etotal =818.198    grad(E)=68.000     E(BOND)=292.816    E(ANGL)=386.227    |
 | E(IMPR)=72.767     E(VDW )=18.745     E(CDIH)=26.537     E(NOE )=21.105     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1603.719        E(kin)=807.005       temperature=1006.452   |
 | Etotal =796.715    grad(E)=68.552     E(BOND)=283.942    E(ANGL)=366.963    |
 | E(IMPR)=69.881     E(VDW )=19.676     E(CDIH)=32.098     E(NOE )=24.155     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1581.571        E(kin)=789.023       temperature=984.026    |
 | Etotal =792.548    grad(E)=66.254     E(BOND)=275.342    E(ANGL)=384.850    |
 | E(IMPR)=70.724     E(VDW )=17.901     E(CDIH)=29.908     E(NOE )=13.823     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1585.016        E(kin)=787.625       temperature=982.283    |
 | Etotal =797.391    grad(E)=68.265     E(BOND)=285.328    E(ANGL)=379.006    |
 | E(IMPR)=80.955     E(VDW )=16.864     E(CDIH)=18.401     E(NOE )=16.837     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1595.493        E(kin)=813.786       temperature=1014.909   |
 | Etotal =781.707    grad(E)=66.411     E(BOND)=250.361    E(ANGL)=386.105    |
 | E(IMPR)=73.204     E(VDW )=17.781     E(CDIH)=30.424     E(NOE )=23.832     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1582.231        E(kin)=838.422       temperature=1045.634   |
 | Etotal =743.809    grad(E)=63.186     E(BOND)=265.174    E(ANGL)=322.309    |
 | E(IMPR)=89.756     E(VDW )=18.415     E(CDIH)=29.375     E(NOE )=18.779     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1586.198        E(kin)=782.808       temperature=976.274    |
 | Etotal =803.391    grad(E)=68.565     E(BOND)=242.444    E(ANGL)=404.418    |
 | E(IMPR)=79.735     E(VDW )=19.371     E(CDIH)=27.230     E(NOE )=30.194     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1573.660        E(kin)=786.436       temperature=980.799    |
 | Etotal =787.224    grad(E)=65.101     E(BOND)=255.304    E(ANGL)=377.225    |
 | E(IMPR)=87.247     E(VDW )=19.217     E(CDIH)=39.336     E(NOE )=8.894      |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1617.305        E(kin)=811.149       temperature=1011.621   |
 | Etotal =806.155    grad(E)=66.999     E(BOND)=266.306    E(ANGL)=389.121    |
 | E(IMPR)=72.830     E(VDW )=18.715     E(CDIH)=41.123     E(NOE )=18.060     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1600.726        E(kin)=794.114       temperature=990.375    |
 | Etotal =806.612    grad(E)=67.249     E(BOND)=280.100    E(ANGL)=388.343    |
 | E(IMPR)=68.802     E(VDW )=21.101     E(CDIH)=29.571     E(NOE )=18.695     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1599.411        E(kin)=796.168       temperature=992.936    |
 | Etotal =803.243    grad(E)=68.434     E(BOND)=287.978    E(ANGL)=362.529    |
 | E(IMPR)=72.244     E(VDW )=20.887     E(CDIH)=30.930     E(NOE )=28.675     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1610.401        E(kin)=756.492       temperature=943.455    |
 | Etotal =853.909    grad(E)=69.652     E(BOND)=280.985    E(ANGL)=406.253    |
 | E(IMPR)=84.706     E(VDW )=21.429     E(CDIH)=28.521     E(NOE )=32.016     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1609.194        E(kin)=845.990       temperature=1055.072   |
 | Etotal =763.204    grad(E)=67.093     E(BOND)=283.410    E(ANGL)=341.547    |
 | E(IMPR)=67.243     E(VDW )=23.252     E(CDIH)=34.838     E(NOE )=12.913     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1613.477        E(kin)=768.095       temperature=957.925    |
 | Etotal =845.382    grad(E)=70.333     E(BOND)=327.286    E(ANGL)=377.542    |
 | E(IMPR)=76.776     E(VDW )=24.020     E(CDIH)=30.453     E(NOE )=9.304      |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1615.128        E(kin)=775.807       temperature=967.544    |
 | Etotal =839.321    grad(E)=68.026     E(BOND)=280.618    E(ANGL)=390.426    |
 | E(IMPR)=93.340     E(VDW )=21.774     E(CDIH)=42.004     E(NOE )=11.160     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1575.839        E(kin)=787.842       temperature=982.553    |
 | Etotal =787.997    grad(E)=67.415     E(BOND)=260.835    E(ANGL)=381.503    |
 | E(IMPR)=70.482     E(VDW )=18.771     E(CDIH)=36.669     E(NOE )=19.737     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1593.813        E(kin)=815.282       temperature=1016.775   |
 | Etotal =778.530    grad(E)=66.569     E(BOND)=266.375    E(ANGL)=384.009    |
 | E(IMPR)=67.704     E(VDW )=16.350     E(CDIH)=28.587     E(NOE )=15.505     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1594.561        E(kin)=832.119       temperature=1037.773   |
 | Etotal =762.442    grad(E)=67.359     E(BOND)=267.253    E(ANGL)=352.722    |
 | E(IMPR)=82.300     E(VDW )=17.994     E(CDIH)=23.030     E(NOE )=19.142     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1596.404        E(kin)=847.479       temperature=1056.929   |
 | Etotal =748.924    grad(E)=65.870     E(BOND)=264.444    E(ANGL)=335.597    |
 | E(IMPR)=75.218     E(VDW )=17.626     E(CDIH)=35.215     E(NOE )=20.824     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1601.057        E(kin)=814.987       temperature=1016.407   |
 | Etotal =786.070    grad(E)=67.783     E(BOND)=253.642    E(ANGL)=377.377    |
 | E(IMPR)=80.550     E(VDW )=17.454     E(CDIH)=39.351     E(NOE )=17.695     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1605.209        E(kin)=819.587       temperature=1022.144   |
 | Etotal =785.622    grad(E)=66.476     E(BOND)=272.928    E(ANGL)=362.507    |
 | E(IMPR)=79.972     E(VDW )=18.373     E(CDIH)=36.822     E(NOE )=15.020     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1589.012        E(kin)=827.975       temperature=1032.605   |
 | Etotal =761.037    grad(E)=69.112     E(BOND)=256.051    E(ANGL)=374.938    |
 | E(IMPR)=67.754     E(VDW )=17.401     E(CDIH)=31.533     E(NOE )=13.360     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1584.370        E(kin)=781.485       temperature=974.625    |
 | Etotal =802.885    grad(E)=68.482     E(BOND)=304.893    E(ANGL)=344.566    |
 | E(IMPR)=76.659     E(VDW )=15.110     E(CDIH)=34.795     E(NOE )=26.862     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1585.545        E(kin)=825.778       temperature=1029.864   |
 | Etotal =759.767    grad(E)=66.091     E(BOND)=267.894    E(ANGL)=367.524    |
 | E(IMPR)=67.929     E(VDW )=13.728     E(CDIH)=30.284     E(NOE )=12.408     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1588.977        E(kin)=822.001       temperature=1025.154   |
 | Etotal =766.976    grad(E)=68.768     E(BOND)=287.618    E(ANGL)=345.875    |
 | E(IMPR)=68.983     E(VDW )=13.211     E(CDIH)=30.204     E(NOE )=21.085     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1607.200        E(kin)=767.180       temperature=956.784    |
 | Etotal =840.020    grad(E)=71.195     E(BOND)=322.235    E(ANGL)=364.667    |
 | E(IMPR)=87.473     E(VDW )=13.845     E(CDIH)=25.092     E(NOE )=26.708     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1594.078        E(kin)=818.302       temperature=1020.541   |
 | Etotal =775.776    grad(E)=68.802     E(BOND)=277.455    E(ANGL)=363.645    |
 | E(IMPR)=73.012     E(VDW )=13.197     E(CDIH)=31.617     E(NOE )=16.850     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1607.939        E(kin)=756.535       temperature=943.508    |
 | Etotal =851.404    grad(E)=71.577     E(BOND)=281.676    E(ANGL)=383.726    |
 | E(IMPR)=109.072    E(VDW )=13.388     E(CDIH)=39.257     E(NOE )=24.286     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1614.280        E(kin)=809.439       temperature=1009.488   |
 | Etotal =804.841    grad(E)=69.557     E(BOND)=280.863    E(ANGL)=380.440    |
 | E(IMPR)=83.649     E(VDW )=13.763     E(CDIH)=33.132     E(NOE )=12.994     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1606.144        E(kin)=844.403       temperature=1053.092   |
 | Etotal =761.741    grad(E)=66.436     E(BOND)=262.270    E(ANGL)=347.259    |
 | E(IMPR)=86.276     E(VDW )=13.069     E(CDIH)=31.415     E(NOE )=21.453     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1610.323        E(kin)=819.351       temperature=1021.849   |
 | Etotal =790.972    grad(E)=68.038     E(BOND)=306.027    E(ANGL)=317.514    |
 | E(IMPR)=107.184    E(VDW )=12.733     E(CDIH)=27.706     E(NOE )=19.808     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1598.748        E(kin)=816.713       temperature=1018.559   |
 | Etotal =782.035    grad(E)=67.030     E(BOND)=250.420    E(ANGL)=377.745    |
 | E(IMPR)=84.386     E(VDW )=14.262     E(CDIH)=30.421     E(NOE )=24.800     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1598.366        E(kin)=806.224       temperature=1005.478   |
 | Etotal =792.142    grad(E)=64.850     E(BOND)=255.996    E(ANGL)=362.934    |
 | E(IMPR)=97.515     E(VDW )=15.264     E(CDIH)=32.724     E(NOE )=27.709     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1623.879        E(kin)=838.276       temperature=1045.452   |
 | Etotal =785.603    grad(E)=67.739     E(BOND)=289.634    E(ANGL)=355.774    |
 | E(IMPR)=75.527     E(VDW )=15.419     E(CDIH)=29.859     E(NOE )=19.390     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1641.044        E(kin)=789.655       temperature=984.814    |
 | Etotal =851.390    grad(E)=68.325     E(BOND)=284.070    E(ANGL)=401.142    |
 | E(IMPR)=79.902     E(VDW )=16.394     E(CDIH)=36.847     E(NOE )=33.034     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1623.204        E(kin)=821.940       temperature=1025.079   |
 | Etotal =801.263    grad(E)=65.210     E(BOND)=265.957    E(ANGL)=371.069    |
 | E(IMPR)=93.635     E(VDW )=15.410     E(CDIH)=32.952     E(NOE )=22.240     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1596.509        E(kin)=803.495       temperature=1002.074   |
 | Etotal =793.014    grad(E)=68.939     E(BOND)=267.137    E(ANGL)=381.583    |
 | E(IMPR)=68.351     E(VDW )=14.932     E(CDIH)=34.357     E(NOE )=26.654     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1585.588        E(kin)=767.721       temperature=957.459    |
 | Etotal =817.867    grad(E)=67.509     E(BOND)=268.459    E(ANGL)=395.249    |
 | E(IMPR)=86.291     E(VDW )=14.590     E(CDIH)=28.965     E(NOE )=24.313     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1618.449        E(kin)=838.578       temperature=1045.828   |
 | Etotal =779.871    grad(E)=64.829     E(BOND)=270.200    E(ANGL)=361.921    |
 | E(IMPR)=80.436     E(VDW )=16.171     E(CDIH)=28.082     E(NOE )=23.059     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1605.920        E(kin)=796.707       temperature=993.609    |
 | Etotal =809.213    grad(E)=67.926     E(BOND)=282.438    E(ANGL)=354.433    |
 | E(IMPR)=97.146     E(VDW )=14.629     E(CDIH)=38.585     E(NOE )=21.983     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1621.397        E(kin)=830.891       temperature=1036.242   |
 | Etotal =790.506    grad(E)=69.144     E(BOND)=281.975    E(ANGL)=352.867    |
 | E(IMPR)=80.231     E(VDW )=15.053     E(CDIH)=42.461     E(NOE )=17.918     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1615.890        E(kin)=792.210       temperature=988.001    |
 | Etotal =823.679    grad(E)=69.412     E(BOND)=297.716    E(ANGL)=362.056    |
 | E(IMPR)=88.101     E(VDW )=16.638     E(CDIH)=46.046     E(NOE )=13.121     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1601.997        E(kin)=807.424       temperature=1006.975   |
 | Etotal =794.573    grad(E)=67.524     E(BOND)=303.736    E(ANGL)=347.275    |
 | E(IMPR)=71.739     E(VDW )=18.122     E(CDIH)=36.074     E(NOE )=17.627     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1577.573        E(kin)=864.175       temperature=1077.752   |
 | Etotal =713.398    grad(E)=61.440     E(BOND)=254.683    E(ANGL)=322.914    |
 | E(IMPR)=72.633     E(VDW )=18.796     E(CDIH)=32.439     E(NOE )=11.933     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1614.423        E(kin)=777.511       temperature=969.668    |
 | Etotal =836.912    grad(E)=69.593     E(BOND)=279.728    E(ANGL)=388.694    |
 | E(IMPR)=82.134     E(VDW )=17.208     E(CDIH)=34.510     E(NOE )=34.639     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1611.092        E(kin)=836.057       temperature=1042.684   |
 | Etotal =775.035    grad(E)=65.375     E(BOND)=257.160    E(ANGL)=360.058    |
 | E(IMPR)=78.715     E(VDW )=17.785     E(CDIH)=40.027     E(NOE )=21.291     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1624.619        E(kin)=799.778       temperature=997.439    |
 | Etotal =824.841    grad(E)=71.103     E(BOND)=311.758    E(ANGL)=364.557    |
 | E(IMPR)=77.117     E(VDW )=19.841     E(CDIH)=34.118     E(NOE )=17.450     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1599.603        E(kin)=804.756       temperature=1003.647   |
 | Etotal =794.848    grad(E)=67.227     E(BOND)=289.376    E(ANGL)=350.060    |
 | E(IMPR)=84.747     E(VDW )=22.389     E(CDIH)=36.353     E(NOE )=11.924     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1616.308        E(kin)=796.695       temperature=993.595    |
 | Etotal =819.612    grad(E)=68.943     E(BOND)=287.682    E(ANGL)=365.413    |
 | E(IMPR)=94.647     E(VDW )=21.666     E(CDIH)=40.132     E(NOE )=10.072     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1607.045        E(kin)=797.438       temperature=994.520    |
 | Etotal =809.607    grad(E)=70.181     E(BOND)=302.273    E(ANGL)=364.059    |
 | E(IMPR)=67.980     E(VDW )=19.900     E(CDIH)=35.456     E(NOE )=19.938     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1602.795        E(kin)=806.419       temperature=1005.721   |
 | Etotal =796.377    grad(E)=68.762     E(BOND)=293.323    E(ANGL)=342.252    |
 | E(IMPR)=83.272     E(VDW )=17.661     E(CDIH)=30.749     E(NOE )=29.120     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1603.939        E(kin)=791.315       temperature=986.884    |
 | Etotal =812.624    grad(E)=68.255     E(BOND)=268.495    E(ANGL)=376.327    |
 | E(IMPR)=88.770     E(VDW )=16.511     E(CDIH)=37.711     E(NOE )=24.810     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1634.718        E(kin)=788.964       temperature=983.952    |
 | Etotal =845.755    grad(E)=69.478     E(BOND)=305.354    E(ANGL)=392.578    |
 | E(IMPR)=90.533     E(VDW )=15.409     E(CDIH)=23.886     E(NOE )=17.994     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1608.272        E(kin)=827.387       temperature=1031.871   |
 | Etotal =780.886    grad(E)=66.692     E(BOND)=233.057    E(ANGL)=389.703    |
 | E(IMPR)=97.393     E(VDW )=14.491     E(CDIH)=30.208     E(NOE )=16.034     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1629.869        E(kin)=760.275       temperature=948.173    |
 | Etotal =869.594    grad(E)=73.548     E(BOND)=312.324    E(ANGL)=372.040    |
 | E(IMPR)=108.724    E(VDW )=16.575     E(CDIH)=36.538     E(NOE )=23.392     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1626.428        E(kin)=834.799       temperature=1041.115   |
 | Etotal =791.629    grad(E)=67.304     E(BOND)=292.570    E(ANGL)=359.420    |
 | E(IMPR)=61.419     E(VDW )=16.933     E(CDIH)=47.071     E(NOE )=14.216     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1613.027        E(kin)=813.004       temperature=1013.934   |
 | Etotal =800.022    grad(E)=66.899     E(BOND)=271.643    E(ANGL)=378.967    |
 | E(IMPR)=79.378     E(VDW )=16.395     E(CDIH)=38.814     E(NOE )=14.825     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1574.463        E(kin)=839.911       temperature=1047.490   |
 | Etotal =734.552    grad(E)=64.021     E(BOND)=255.797    E(ANGL)=349.913    |
 | E(IMPR)=72.775     E(VDW )=15.400     E(CDIH)=25.752     E(NOE )=14.914     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1610.781        E(kin)=780.275       temperature=973.116    |
 | Etotal =830.505    grad(E)=67.786     E(BOND)=285.543    E(ANGL)=383.157    |
 | E(IMPR)=92.787     E(VDW )=16.875     E(CDIH)=33.612     E(NOE )=18.533     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1599.758        E(kin)=790.268       temperature=985.579    |
 | Etotal =809.490    grad(E)=70.432     E(BOND)=307.428    E(ANGL)=329.865    |
 | E(IMPR)=92.595     E(VDW )=18.649     E(CDIH)=37.588     E(NOE )=23.364     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1620.604        E(kin)=796.049       temperature=992.788    |
 | Etotal =824.555    grad(E)=68.095     E(BOND)=272.207    E(ANGL)=372.239    |
 | E(IMPR)=96.581     E(VDW )=19.828     E(CDIH)=48.967     E(NOE )=14.733     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1622.358        E(kin)=778.323       temperature=970.681    |
 | Etotal =844.036    grad(E)=68.094     E(BOND)=298.150    E(ANGL)=385.379    |
 | E(IMPR)=88.730     E(VDW )=19.393     E(CDIH)=36.601     E(NOE )=15.782     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1627.848        E(kin)=820.964       temperature=1023.860   |
 | Etotal =806.884    grad(E)=69.962     E(BOND)=301.330    E(ANGL)=341.997    |
 | E(IMPR)=90.910     E(VDW )=19.299     E(CDIH)=34.014     E(NOE )=19.335     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1639.341        E(kin)=800.002       temperature=997.719    |
 | Etotal =839.339    grad(E)=67.430     E(BOND)=278.875    E(ANGL)=393.804    |
 | E(IMPR)=94.249     E(VDW )=19.239     E(CDIH)=33.245     E(NOE )=19.927     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1609.779        E(kin)=812.726       temperature=1013.587   |
 | Etotal =797.052    grad(E)=66.351     E(BOND)=263.071    E(ANGL)=355.151    |
 | E(IMPR)=95.362     E(VDW )=21.157     E(CDIH)=38.171     E(NOE )=24.141     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1605.991        E(kin)=782.913       temperature=976.406    |
 | Etotal =823.078    grad(E)=68.991     E(BOND)=269.280    E(ANGL)=391.413    |
 | E(IMPR)=94.903     E(VDW )=20.757     E(CDIH)=30.272     E(NOE )=16.453     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1615.254        E(kin)=802.049       temperature=1000.271   |
 | Etotal =813.205    grad(E)=69.019     E(BOND)=278.181    E(ANGL)=380.921    |
 | E(IMPR)=84.597     E(VDW )=19.672     E(CDIH)=32.459     E(NOE )=17.375     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1597.546        E(kin)=764.751       temperature=953.756    |
 | Etotal =832.795    grad(E)=69.736     E(BOND)=291.980    E(ANGL)=391.385    |
 | E(IMPR)=88.536     E(VDW )=18.163     E(CDIH)=28.739     E(NOE )=13.992     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1587.542        E(kin)=832.118       temperature=1037.771   |
 | Etotal =755.424    grad(E)=64.546     E(BOND)=257.747    E(ANGL)=343.316    |
 | E(IMPR)=88.001     E(VDW )=20.472     E(CDIH)=30.536     E(NOE )=15.353     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1597.639        E(kin)=808.371       temperature=1008.156   |
 | Etotal =789.267    grad(E)=69.165     E(BOND)=314.523    E(ANGL)=330.563    |
 | E(IMPR)=84.907     E(VDW )=19.828     E(CDIH)=26.523     E(NOE )=12.924     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1598.802        E(kin)=771.424       temperature=962.077    |
 | Etotal =827.378    grad(E)=68.188     E(BOND)=282.588    E(ANGL)=379.546    |
 | E(IMPR)=95.801     E(VDW )=19.478     E(CDIH)=25.031     E(NOE )=24.934     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1590.589        E(kin)=789.430       temperature=984.533    |
 | Etotal =801.160    grad(E)=64.173     E(BOND)=286.169    E(ANGL)=344.549    |
 | E(IMPR)=101.050    E(VDW )=20.318     E(CDIH)=23.168     E(NOE )=25.906     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1604.830        E(kin)=815.185       temperature=1016.654   |
 | Etotal =789.644    grad(E)=68.950     E(BOND)=289.312    E(ANGL)=356.608    |
 | E(IMPR)=65.067     E(VDW )=19.570     E(CDIH)=31.972     E(NOE )=27.116     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1604.385        E(kin)=805.321       temperature=1004.352   |
 | Etotal =799.065    grad(E)=65.780     E(BOND)=259.960    E(ANGL)=383.846    |
 | E(IMPR)=81.463     E(VDW )=18.371     E(CDIH)=35.623     E(NOE )=19.801     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1608.687        E(kin)=795.857       temperature=992.549    |
 | Etotal =812.830    grad(E)=65.752     E(BOND)=281.995    E(ANGL)=385.019    |
 | E(IMPR)=58.787     E(VDW )=19.225     E(CDIH)=48.417     E(NOE )=19.387     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1630.153        E(kin)=782.795       temperature=976.259    |
 | Etotal =847.358    grad(E)=69.361     E(BOND)=301.518    E(ANGL)=390.679    |
 | E(IMPR)=73.157     E(VDW )=17.733     E(CDIH)=42.981     E(NOE )=21.291     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1585.755        E(kin)=785.011       temperature=979.023    |
 | Etotal =800.744    grad(E)=65.818     E(BOND)=305.074    E(ANGL)=344.205    |
 | E(IMPR)=79.635     E(VDW )=16.836     E(CDIH)=29.304     E(NOE )=25.690     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1609.551        E(kin)=829.985       temperature=1035.111   |
 | Etotal =779.566    grad(E)=64.635     E(BOND)=271.342    E(ANGL)=370.832    |
 | E(IMPR)=69.826     E(VDW )=16.717     E(CDIH)=29.869     E(NOE )=20.980     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1604.447        E(kin)=837.894       temperature=1044.975   |
 | Etotal =766.553    grad(E)=64.461     E(BOND)=256.489    E(ANGL)=356.718    |
 | E(IMPR)=94.630     E(VDW )=17.454     E(CDIH)=26.009     E(NOE )=15.254     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1618.779        E(kin)=770.363       temperature=960.755    |
 | Etotal =848.416    grad(E)=69.404     E(BOND)=340.897    E(ANGL)=340.554    |
 | E(IMPR)=90.925     E(VDW )=19.444     E(CDIH)=35.163     E(NOE )=21.433     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1622.734        E(kin)=786.463       temperature=980.833    |
 | Etotal =836.272    grad(E)=66.768     E(BOND)=257.872    E(ANGL)=415.720    |
 | E(IMPR)=88.929     E(VDW )=20.659     E(CDIH)=34.238     E(NOE )=18.853     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1622.001        E(kin)=804.475       temperature=1003.297   |
 | Etotal =817.526    grad(E)=69.217     E(BOND)=289.465    E(ANGL)=368.231    |
 | E(IMPR)=82.888     E(VDW )=20.944     E(CDIH)=37.582     E(NOE )=18.416     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1612.203        E(kin)=777.619       temperature=969.804    |
 | Etotal =834.584    grad(E)=70.108     E(BOND)=312.624    E(ANGL)=365.360    |
 | E(IMPR)=84.651     E(VDW )=21.582     E(CDIH)=28.151     E(NOE )=22.215     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3059.936        E(kin)=824.944       temperature=1028.825   |
 | Etotal =2234.992   grad(E)=169.908    E(BOND)=271.001    E(ANGL)=860.559    |
 | E(IMPR)=1036.492   E(VDW )=20.412     E(CDIH)=27.779     E(NOE )=18.750     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1872.579        E(kin)=822.568       temperature=1025.862   |
 | Etotal =1050.010   grad(E)=109.818    E(BOND)=295.954    E(ANGL)=439.518    |
 | E(IMPR)=237.593    E(VDW )=19.947     E(CDIH)=31.180     E(NOE )=25.817     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1722.820        E(kin)=813.503       temperature=1014.555   |
 | Etotal =909.317    grad(E)=99.129     E(BOND)=280.047    E(ANGL)=386.489    |
 | E(IMPR)=176.802    E(VDW )=18.788     E(CDIH)=28.952     E(NOE )=18.238     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1725.021        E(kin)=795.213       temperature=991.746    |
 | Etotal =929.808    grad(E)=100.090    E(BOND)=290.713    E(ANGL)=386.837    |
 | E(IMPR)=175.544    E(VDW )=21.545     E(CDIH)=31.069     E(NOE )=24.100     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1735.788        E(kin)=808.643       temperature=1008.495   |
 | Etotal =927.145    grad(E)=102.252    E(BOND)=260.495    E(ANGL)=385.518    |
 | E(IMPR)=200.862    E(VDW )=21.508     E(CDIH)=33.484     E(NOE )=25.278     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1707.507        E(kin)=796.938       temperature=993.897    |
 | Etotal =910.569    grad(E)=99.678     E(BOND)=289.552    E(ANGL)=434.040    |
 | E(IMPR)=126.748    E(VDW )=20.069     E(CDIH)=27.761     E(NOE )=12.399     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1719.608        E(kin)=795.674       temperature=992.320    |
 | Etotal =923.935    grad(E)=104.037    E(BOND)=279.687    E(ANGL)=395.206    |
 | E(IMPR)=171.528    E(VDW )=17.596     E(CDIH)=35.305     E(NOE )=24.612     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1715.691        E(kin)=830.104       temperature=1035.260   |
 | Etotal =885.587    grad(E)=96.812     E(BOND)=264.133    E(ANGL)=397.038    |
 | E(IMPR)=142.601    E(VDW )=17.859     E(CDIH)=38.213     E(NOE )=25.743     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1734.953        E(kin)=824.007       temperature=1027.657   |
 | Etotal =910.946    grad(E)=97.015     E(BOND)=264.631    E(ANGL)=413.820    |
 | E(IMPR)=163.644    E(VDW )=17.150     E(CDIH)=37.170     E(NOE )=14.532     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1718.980        E(kin)=809.260       temperature=1009.264   |
 | Etotal =909.720    grad(E)=102.100    E(BOND)=260.772    E(ANGL)=401.962    |
 | E(IMPR)=168.186    E(VDW )=17.803     E(CDIH)=38.189     E(NOE )=22.808     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1718.419        E(kin)=790.637       temperature=986.039    |
 | Etotal =927.782    grad(E)=102.796    E(BOND)=335.141    E(ANGL)=408.449    |
 | E(IMPR)=113.655    E(VDW )=18.566     E(CDIH)=36.487     E(NOE )=15.483     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1740.088        E(kin)=804.053       temperature=1002.770   |
 | Etotal =936.035    grad(E)=102.258    E(BOND)=304.480    E(ANGL)=391.548    |
 | E(IMPR)=162.184    E(VDW )=18.524     E(CDIH)=48.903     E(NOE )=10.396     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1716.799        E(kin)=817.453       temperature=1019.482   |
 | Etotal =899.347    grad(E)=96.874     E(BOND)=295.833    E(ANGL)=374.036    |
 | E(IMPR)=146.377    E(VDW )=16.290     E(CDIH)=44.101     E(NOE )=22.709     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1709.005        E(kin)=813.556       temperature=1014.622   |
 | Etotal =895.450    grad(E)=98.685     E(BOND)=283.230    E(ANGL)=400.538    |
 | E(IMPR)=132.435    E(VDW )=16.085     E(CDIH)=37.684     E(NOE )=25.478     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1720.439        E(kin)=790.095       temperature=985.363    |
 | Etotal =930.344    grad(E)=98.991     E(BOND)=292.471    E(ANGL)=423.257    |
 | E(IMPR)=140.885    E(VDW )=15.117     E(CDIH)=33.477     E(NOE )=25.137     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1726.307        E(kin)=789.487       temperature=984.604    |
 | Etotal =936.820    grad(E)=99.848     E(BOND)=279.124    E(ANGL)=429.753    |
 | E(IMPR)=145.015    E(VDW )=15.447     E(CDIH)=36.219     E(NOE )=31.263     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1698.020        E(kin)=756.183       temperature=943.069    |
 | Etotal =941.837    grad(E)=97.482     E(BOND)=315.634    E(ANGL)=401.928    |
 | E(IMPR)=149.137    E(VDW )=15.418     E(CDIH)=36.057     E(NOE )=23.663     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1726.908        E(kin)=769.093       temperature=959.171    |
 | Etotal =957.815    grad(E)=97.145     E(BOND)=315.446    E(ANGL)=445.546    |
 | E(IMPR)=130.895    E(VDW )=16.203     E(CDIH)=38.875     E(NOE )=10.849     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1706.785        E(kin)=843.726       temperature=1052.249   |
 | Etotal =863.059    grad(E)=94.701     E(BOND)=253.858    E(ANGL)=435.836    |
 | E(IMPR)=96.998     E(VDW )=16.194     E(CDIH)=40.123     E(NOE )=20.050     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1707.534        E(kin)=769.139       temperature=959.228    |
 | Etotal =938.396    grad(E)=98.841     E(BOND)=294.285    E(ANGL)=421.157    |
 | E(IMPR)=148.920    E(VDW )=15.851     E(CDIH)=38.922     E(NOE )=19.260     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1715.926        E(kin)=809.652       temperature=1009.754   |
 | Etotal =906.274    grad(E)=97.315     E(BOND)=292.196    E(ANGL)=423.677    |
 | E(IMPR)=119.615    E(VDW )=15.371     E(CDIH)=44.893     E(NOE )=10.522     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1709.614        E(kin)=795.058       temperature=991.553    |
 | Etotal =914.556    grad(E)=101.071    E(BOND)=312.001    E(ANGL)=407.997    |
 | E(IMPR)=127.268    E(VDW )=14.970     E(CDIH)=35.908     E(NOE )=16.413     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1680.446        E(kin)=786.437       temperature=980.801    |
 | Etotal =894.009    grad(E)=95.167     E(BOND)=315.282    E(ANGL)=398.078    |
 | E(IMPR)=114.849    E(VDW )=16.110     E(CDIH)=28.390     E(NOE )=21.300     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1701.009        E(kin)=850.360       temperature=1060.522   |
 | Etotal =850.649    grad(E)=92.566     E(BOND)=276.688    E(ANGL)=400.223    |
 | E(IMPR)=95.935     E(VDW )=19.423     E(CDIH)=33.071     E(NOE )=25.309     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1730.161        E(kin)=770.162       temperature=960.504    |
 | Etotal =959.998    grad(E)=101.147    E(BOND)=308.372    E(ANGL)=439.029    |
 | E(IMPR)=131.207    E(VDW )=19.965     E(CDIH)=37.332     E(NOE )=24.093     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1727.725        E(kin)=811.019       temperature=1011.458   |
 | Etotal =916.706    grad(E)=98.504     E(BOND)=326.917    E(ANGL)=394.933    |
 | E(IMPR)=115.660    E(VDW )=18.185     E(CDIH)=34.822     E(NOE )=26.189     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1737.268        E(kin)=821.750       temperature=1024.841   |
 | Etotal =915.519    grad(E)=101.422    E(BOND)=303.243    E(ANGL)=399.737    |
 | E(IMPR)=136.404    E(VDW )=18.075     E(CDIH)=38.861     E(NOE )=19.199     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1726.710        E(kin)=829.625       temperature=1034.663   |
 | Etotal =897.085    grad(E)=96.805     E(BOND)=286.899    E(ANGL)=403.966    |
 | E(IMPR)=128.545    E(VDW )=17.544     E(CDIH)=43.504     E(NOE )=16.628     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1714.332        E(kin)=805.495       temperature=1004.569   |
 | Etotal =908.837    grad(E)=97.671     E(BOND)=334.641    E(ANGL)=392.177    |
 | E(IMPR)=105.411    E(VDW )=15.926     E(CDIH)=39.750     E(NOE )=20.931     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1723.458        E(kin)=803.273       temperature=1001.798   |
 | Etotal =920.185    grad(E)=99.175     E(BOND)=309.371    E(ANGL)=404.747    |
 | E(IMPR)=122.758    E(VDW )=16.178     E(CDIH)=41.880     E(NOE )=25.250     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1712.317        E(kin)=832.252       temperature=1037.938   |
 | Etotal =880.065    grad(E)=97.788     E(BOND)=290.676    E(ANGL)=400.249    |
 | E(IMPR)=109.848    E(VDW )=19.147     E(CDIH)=44.392     E(NOE )=15.752     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1726.060        E(kin)=780.926       temperature=973.928    |
 | Etotal =945.134    grad(E)=101.812    E(BOND)=308.528    E(ANGL)=429.746    |
 | E(IMPR)=123.655    E(VDW )=19.042     E(CDIH)=37.846     E(NOE )=26.318     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1716.300        E(kin)=778.430       temperature=970.814    |
 | Etotal =937.870    grad(E)=97.962     E(BOND)=328.591    E(ANGL)=418.438    |
 | E(IMPR)=112.567    E(VDW )=17.857     E(CDIH)=31.104     E(NOE )=29.313     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1681.048        E(kin)=816.342       temperature=1018.096   |
 | Etotal =864.706    grad(E)=93.985     E(BOND)=279.944    E(ANGL)=419.237    |
 | E(IMPR)=101.183    E(VDW )=17.475     E(CDIH)=26.298     E(NOE )=20.570     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1713.020        E(kin)=781.108       temperature=974.155    |
 | Etotal =931.912    grad(E)=101.744    E(BOND)=297.599    E(ANGL)=437.504    |
 | E(IMPR)=126.491    E(VDW )=18.385     E(CDIH)=38.382     E(NOE )=13.552     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1711.255        E(kin)=774.261       temperature=965.615    |
 | Etotal =936.994    grad(E)=97.734     E(BOND)=289.561    E(ANGL)=440.260    |
 | E(IMPR)=124.534    E(VDW )=17.331     E(CDIH)=44.125     E(NOE )=21.183     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1729.665        E(kin)=822.293       temperature=1025.519   |
 | Etotal =907.372    grad(E)=102.405    E(BOND)=278.995    E(ANGL)=403.675    |
 | E(IMPR)=154.289    E(VDW )=16.791     E(CDIH)=37.576     E(NOE )=16.046     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1715.657        E(kin)=813.648       temperature=1014.736   |
 | Etotal =902.010    grad(E)=100.080    E(BOND)=246.737    E(ANGL)=446.443    |
 | E(IMPR)=135.815    E(VDW )=17.738     E(CDIH)=31.495     E(NOE )=23.782     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1698.288        E(kin)=821.210       temperature=1024.167   |
 | Etotal =877.079    grad(E)=95.438     E(BOND)=285.055    E(ANGL)=380.562    |
 | E(IMPR)=142.031    E(VDW )=16.005     E(CDIH)=33.541     E(NOE )=19.886     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1689.311        E(kin)=817.650       temperature=1019.728   |
 | Etotal =871.661    grad(E)=89.952     E(BOND)=287.981    E(ANGL)=437.973    |
 | E(IMPR)=84.055     E(VDW )=15.244     E(CDIH)=25.317     E(NOE )=21.091     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1686.000        E(kin)=807.439       temperature=1006.993   |
 | Etotal =878.561    grad(E)=93.229     E(BOND)=286.422    E(ANGL)=403.006    |
 | E(IMPR)=119.995    E(VDW )=16.160     E(CDIH)=26.856     E(NOE )=26.123     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1699.220        E(kin)=785.235       temperature=979.302    |
 | Etotal =913.985    grad(E)=94.205     E(BOND)=264.995    E(ANGL)=446.900    |
 | E(IMPR)=128.339    E(VDW )=17.416     E(CDIH)=29.560     E(NOE )=26.774     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1691.622        E(kin)=803.537       temperature=1002.127   |
 | Etotal =888.085    grad(E)=94.280     E(BOND)=312.498    E(ANGL)=409.951    |
 | E(IMPR)=102.421    E(VDW )=16.979     E(CDIH)=32.071     E(NOE )=14.165     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1709.482        E(kin)=791.114       temperature=986.634    |
 | Etotal =918.368    grad(E)=95.883     E(BOND)=355.936    E(ANGL)=353.877    |
 | E(IMPR)=137.195    E(VDW )=15.372     E(CDIH)=35.167     E(NOE )=20.821     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1733.489        E(kin)=786.751       temperature=981.192    |
 | Etotal =946.738    grad(E)=100.405    E(BOND)=315.912    E(ANGL)=425.680    |
 | E(IMPR)=135.316    E(VDW )=15.766     E(CDIH)=34.705     E(NOE )=19.358     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1714.441        E(kin)=811.881       temperature=1012.533   |
 | Etotal =902.560    grad(E)=98.826     E(BOND)=291.073    E(ANGL)=424.027    |
 | E(IMPR)=114.166    E(VDW )=13.969     E(CDIH)=37.223     E(NOE )=22.103     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1699.638        E(kin)=777.525       temperature=969.687    |
 | Etotal =922.113    grad(E)=100.468    E(BOND)=313.055    E(ANGL)=432.015    |
 | E(IMPR)=108.941    E(VDW )=14.577     E(CDIH)=30.937     E(NOE )=22.587     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1734.052        E(kin)=767.676       temperature=957.403    |
 | Etotal =966.376    grad(E)=103.298    E(BOND)=305.022    E(ANGL)=451.472    |
 | E(IMPR)=126.946    E(VDW )=15.235     E(CDIH)=41.916     E(NOE )=25.785     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1721.493        E(kin)=806.064       temperature=1005.279   |
 | Etotal =915.429    grad(E)=98.846     E(BOND)=277.854    E(ANGL)=460.316    |
 | E(IMPR)=105.327    E(VDW )=15.710     E(CDIH)=38.229     E(NOE )=17.994     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1722.840        E(kin)=810.799       temperature=1011.184   |
 | Etotal =912.041    grad(E)=100.581    E(BOND)=303.883    E(ANGL)=416.015    |
 | E(IMPR)=131.274    E(VDW )=15.425     E(CDIH)=36.955     E(NOE )=8.489      |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1718.181        E(kin)=838.641       temperature=1045.907   |
 | Etotal =879.540    grad(E)=98.635     E(BOND)=251.757    E(ANGL)=420.415    |
 | E(IMPR)=137.590    E(VDW )=14.871     E(CDIH)=42.860     E(NOE )=12.047     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1696.280        E(kin)=812.857       temperature=1013.750   |
 | Etotal =883.423    grad(E)=98.997     E(BOND)=297.846    E(ANGL)=390.858    |
 | E(IMPR)=131.619    E(VDW )=14.573     E(CDIH)=33.077     E(NOE )=15.450     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1729.046        E(kin)=792.882       temperature=988.838    |
 | Etotal =936.164    grad(E)=102.621    E(BOND)=310.314    E(ANGL)=426.965    |
 | E(IMPR)=128.268    E(VDW )=14.618     E(CDIH)=28.970     E(NOE )=27.028     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1705.488        E(kin)=784.958       temperature=978.956    |
 | Etotal =920.530    grad(E)=101.261    E(BOND)=289.646    E(ANGL)=420.263    |
 | E(IMPR)=137.406    E(VDW )=15.613     E(CDIH)=29.145     E(NOE )=28.457     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1728.567        E(kin)=760.120       temperature=947.979    |
 | Etotal =968.448    grad(E)=106.577    E(BOND)=335.819    E(ANGL)=453.844    |
 | E(IMPR)=109.616    E(VDW )=16.518     E(CDIH)=37.148     E(NOE )=15.503     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1733.771        E(kin)=785.230       temperature=979.295    |
 | Etotal =948.541    grad(E)=104.554    E(BOND)=271.027    E(ANGL)=460.098    |
 | E(IMPR)=137.080    E(VDW )=17.478     E(CDIH)=37.450     E(NOE )=25.408     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1751.640        E(kin)=833.961       temperature=1040.071   |
 | Etotal =917.679    grad(E)=99.869     E(BOND)=323.828    E(ANGL)=410.807    |
 | E(IMPR)=110.478    E(VDW )=17.667     E(CDIH)=30.111     E(NOE )=24.787     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1736.683        E(kin)=792.993       temperature=988.977    |
 | Etotal =943.690    grad(E)=100.926    E(BOND)=317.160    E(ANGL)=445.554    |
 | E(IMPR)=108.762    E(VDW )=16.986     E(CDIH)=23.787     E(NOE )=31.441     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1722.073        E(kin)=836.301       temperature=1042.988   |
 | Etotal =885.772    grad(E)=99.352     E(BOND)=285.862    E(ANGL)=410.702    |
 | E(IMPR)=106.827    E(VDW )=17.145     E(CDIH)=31.051     E(NOE )=34.186     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1740.561        E(kin)=779.844       temperature=972.579    |
 | Etotal =960.717    grad(E)=102.072    E(BOND)=280.386    E(ANGL)=463.945    |
 | E(IMPR)=145.102    E(VDW )=17.213     E(CDIH)=32.845     E(NOE )=21.228     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1739.493        E(kin)=761.147       temperature=949.261    |
 | Etotal =978.345    grad(E)=105.387    E(BOND)=293.332    E(ANGL)=485.548    |
 | E(IMPR)=129.272    E(VDW )=17.110     E(CDIH)=26.586     E(NOE )=26.497     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1689.121        E(kin)=868.127       temperature=1082.680   |
 | Etotal =820.994    grad(E)=98.005     E(BOND)=270.465    E(ANGL)=410.986    |
 | E(IMPR)=87.297     E(VDW )=17.498     E(CDIH)=26.246     E(NOE )=8.502      |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1715.711        E(kin)=803.898       temperature=1002.577   |
 | Etotal =911.813    grad(E)=102.267    E(BOND)=345.901    E(ANGL)=393.140    |
 | E(IMPR)=105.364    E(VDW )=16.886     E(CDIH)=35.252     E(NOE )=15.271     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1715.273        E(kin)=826.014       temperature=1030.159   |
 | Etotal =889.259    grad(E)=97.341     E(BOND)=286.474    E(ANGL)=404.522    |
 | E(IMPR)=125.231    E(VDW )=16.953     E(CDIH)=40.568     E(NOE )=15.511     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1718.014        E(kin)=803.143       temperature=1001.636   |
 | Etotal =914.871    grad(E)=101.965    E(BOND)=339.732    E(ANGL)=395.847    |
 | E(IMPR)=121.333    E(VDW )=16.010     E(CDIH)=27.190     E(NOE )=14.758     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1706.502        E(kin)=858.302       temperature=1070.427   |
 | Etotal =848.200    grad(E)=97.741     E(BOND)=286.215    E(ANGL)=377.329    |
 | E(IMPR)=119.771    E(VDW )=15.703     E(CDIH)=26.141     E(NOE )=23.041     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1723.020        E(kin)=786.292       temperature=980.620    |
 | Etotal =936.728    grad(E)=104.749    E(BOND)=338.549    E(ANGL)=444.181    |
 | E(IMPR)=95.053     E(VDW )=15.799     E(CDIH)=28.489     E(NOE )=14.657     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1717.933        E(kin)=743.729       temperature=927.537    |
 | Etotal =974.204    grad(E)=102.715    E(BOND)=328.092    E(ANGL)=466.993    |
 | E(IMPR)=114.936    E(VDW )=15.585     E(CDIH)=24.255     E(NOE )=24.343     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1710.515        E(kin)=784.108       temperature=977.897    |
 | Etotal =926.406    grad(E)=100.926    E(BOND)=328.313    E(ANGL)=432.623    |
 | E(IMPR)=110.758    E(VDW )=15.036     E(CDIH)=23.467     E(NOE )=16.209     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1694.014        E(kin)=820.195       temperature=1022.902   |
 | Etotal =873.819    grad(E)=98.381     E(BOND)=304.036    E(ANGL)=420.754    |
 | E(IMPR)=92.187     E(VDW )=14.393     E(CDIH)=26.248     E(NOE )=16.201     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1714.332        E(kin)=816.426       temperature=1018.202   |
 | Etotal =897.906    grad(E)=105.171    E(BOND)=294.453    E(ANGL)=435.243    |
 | E(IMPR)=111.586    E(VDW )=14.401     E(CDIH)=24.295     E(NOE )=17.929     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1696.310        E(kin)=780.914       temperature=973.913    |
 | Etotal =915.395    grad(E)=99.221     E(BOND)=287.842    E(ANGL)=472.641    |
 | E(IMPR)=104.690    E(VDW )=14.665     E(CDIH)=24.431     E(NOE )=11.126     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1679.904        E(kin)=784.565       temperature=978.466    |
 | Etotal =895.339    grad(E)=98.197     E(BOND)=350.477    E(ANGL)=376.770    |
 | E(IMPR)=115.254    E(VDW )=14.527     E(CDIH)=21.676     E(NOE )=16.635     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1703.797        E(kin)=805.654       temperature=1004.767   |
 | Etotal =898.143    grad(E)=100.050    E(BOND)=322.795    E(ANGL)=406.016    |
 | E(IMPR)=117.457    E(VDW )=13.709     E(CDIH)=21.518     E(NOE )=16.648     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1705.606        E(kin)=808.584       temperature=1008.421   |
 | Etotal =897.022    grad(E)=98.619     E(BOND)=292.224    E(ANGL)=449.595    |
 | E(IMPR)=93.283     E(VDW )=13.377     E(CDIH)=21.698     E(NOE )=26.844     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1693.028        E(kin)=778.458       temperature=970.850    |
 | Etotal =914.570    grad(E)=99.052     E(BOND)=325.239    E(ANGL)=414.909    |
 | E(IMPR)=118.649    E(VDW )=14.380     E(CDIH)=26.306     E(NOE )=15.086     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1697.815        E(kin)=775.245       temperature=966.843    |
 | Etotal =922.569    grad(E)=101.471    E(BOND)=317.458    E(ANGL)=442.027    |
 | E(IMPR)=105.888    E(VDW )=13.689     E(CDIH)=31.543     E(NOE )=11.963     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1707.364        E(kin)=747.002       temperature=931.619    |
 | Etotal =960.362    grad(E)=102.489    E(BOND)=336.826    E(ANGL)=472.278    |
 | E(IMPR)=94.493     E(VDW )=14.263     E(CDIH)=29.208     E(NOE )=13.293     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1703.850        E(kin)=778.576       temperature=970.997    |
 | Etotal =925.274    grad(E)=101.472    E(BOND)=334.884    E(ANGL)=404.614    |
 | E(IMPR)=120.815    E(VDW )=14.667     E(CDIH)=26.764     E(NOE )=23.529     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1711.604        E(kin)=775.570       temperature=967.249    |
 | Etotal =936.033    grad(E)=102.819    E(BOND)=292.235    E(ANGL)=462.334    |
 | E(IMPR)=116.943    E(VDW )=14.749     E(CDIH)=24.408     E(NOE )=25.365     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1716.283        E(kin)=779.134       temperature=971.693    |
 | Etotal =937.149    grad(E)=100.447    E(BOND)=339.812    E(ANGL)=405.502    |
 | E(IMPR)=119.528    E(VDW )=14.753     E(CDIH)=35.591     E(NOE )=21.962     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1714.433        E(kin)=810.716       temperature=1011.080   |
 | Etotal =903.717    grad(E)=102.763    E(BOND)=355.255    E(ANGL)=376.600    |
 | E(IMPR)=108.326    E(VDW )=13.843     E(CDIH)=31.941     E(NOE )=17.753     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1706.156        E(kin)=807.489       temperature=1007.055   |
 | Etotal =898.667    grad(E)=101.159    E(BOND)=288.092    E(ANGL)=441.209    |
 | E(IMPR)=108.994    E(VDW )=13.445     E(CDIH)=25.960     E(NOE )=20.969     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1708.703        E(kin)=825.416       temperature=1029.413   |
 | Etotal =883.287    grad(E)=98.428     E(BOND)=336.247    E(ANGL)=378.738    |
 | E(IMPR)=106.210    E(VDW )=13.017     E(CDIH)=27.008     E(NOE )=22.069     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1695.031        E(kin)=806.669       temperature=1006.033   |
 | Etotal =888.363    grad(E)=102.184    E(BOND)=292.392    E(ANGL)=420.546    |
 | E(IMPR)=117.712    E(VDW )=13.414     E(CDIH)=29.383     E(NOE )=14.916     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1694.732        E(kin)=834.137       temperature=1040.290   |
 | Etotal =860.595    grad(E)=101.356    E(BOND)=279.925    E(ANGL)=415.565    |
 | E(IMPR)=111.341    E(VDW )=12.915     E(CDIH)=26.114     E(NOE )=14.736     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1705.157        E(kin)=829.568       temperature=1034.592   |
 | Etotal =875.588    grad(E)=101.846    E(BOND)=289.689    E(ANGL)=421.544    |
 | E(IMPR)=100.337    E(VDW )=13.900     E(CDIH)=33.325     E(NOE )=16.793     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1719.540        E(kin)=836.688       temperature=1043.471   |
 | Etotal =882.852    grad(E)=106.220    E(BOND)=300.429    E(ANGL)=416.366    |
 | E(IMPR)=97.437     E(VDW )=15.529     E(CDIH)=32.206     E(NOE )=20.885     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1725.956        E(kin)=814.923       temperature=1016.327   |
 | Etotal =911.034    grad(E)=109.358    E(BOND)=302.343    E(ANGL)=436.049    |
 | E(IMPR)=109.094    E(VDW )=15.308     E(CDIH)=26.063     E(NOE )=22.177     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1718.433        E(kin)=801.395       temperature=999.455    |
 | Etotal =917.038    grad(E)=105.618    E(BOND)=294.416    E(ANGL)=450.676    |
 | E(IMPR)=106.602    E(VDW )=16.123     E(CDIH)=26.347     E(NOE )=22.874     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1691.499        E(kin)=848.399       temperature=1058.076   |
 | Etotal =843.100    grad(E)=102.109    E(BOND)=266.401    E(ANGL)=411.937    |
 | E(IMPR)=104.695    E(VDW )=16.123     E(CDIH)=27.206     E(NOE )=16.738     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1705.111        E(kin)=812.756       temperature=1013.624   |
 | Etotal =892.355    grad(E)=103.985    E(BOND)=257.919    E(ANGL)=461.198    |
 | E(IMPR)=103.793    E(VDW )=17.510     E(CDIH)=31.810     E(NOE )=20.125     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1740.888        E(kin)=776.192       temperature=968.024    |
 | Etotal =964.696    grad(E)=108.953    E(BOND)=361.588    E(ANGL)=409.519    |
 | E(IMPR)=109.241    E(VDW )=17.465     E(CDIH)=27.777     E(NOE )=39.105     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1713.408        E(kin)=838.980       temperature=1046.330   |
 | Etotal =874.427    grad(E)=100.238    E(BOND)=284.997    E(ANGL)=408.661    |
 | E(IMPR)=105.580    E(VDW )=17.318     E(CDIH)=28.516     E(NOE )=29.356     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1710.959        E(kin)=806.789       temperature=1006.183   |
 | Etotal =904.170    grad(E)=100.498    E(BOND)=319.666    E(ANGL)=423.617    |
 | E(IMPR)=89.938     E(VDW )=18.357     E(CDIH)=30.474     E(NOE )=22.119     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1713.362        E(kin)=753.150       temperature=939.287    |
 | Etotal =960.212    grad(E)=107.014    E(BOND)=301.938    E(ANGL)=462.955    |
 | E(IMPR)=116.937    E(VDW )=15.914     E(CDIH)=28.873     E(NOE )=33.595     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1716.891        E(kin)=799.957       temperature=997.662    |
 | Etotal =916.934    grad(E)=102.370    E(BOND)=317.635    E(ANGL)=430.584    |
 | E(IMPR)=104.319    E(VDW )=15.489     E(CDIH)=24.753     E(NOE )=24.154     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1720.300        E(kin)=796.851       temperature=993.789    |
 | Etotal =923.449    grad(E)=104.180    E(BOND)=353.709    E(ANGL)=397.409    |
 | E(IMPR)=90.785     E(VDW )=16.021     E(CDIH)=28.896     E(NOE )=36.628     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1732.812        E(kin)=766.316       temperature=955.707    |
 | Etotal =966.496    grad(E)=108.943    E(BOND)=309.744    E(ANGL)=480.934    |
 | E(IMPR)=104.758    E(VDW )=16.311     E(CDIH)=32.924     E(NOE )=21.824     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1715.152        E(kin)=831.250       temperature=1036.689   |
 | Etotal =883.902    grad(E)=103.944    E(BOND)=301.854    E(ANGL)=414.069    |
 | E(IMPR)=102.983    E(VDW )=15.091     E(CDIH)=34.596     E(NOE )=15.309     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1724.535        E(kin)=811.323       temperature=1011.837   |
 | Etotal =913.212    grad(E)=103.018    E(BOND)=299.716    E(ANGL)=430.189    |
 | E(IMPR)=105.280    E(VDW )=15.186     E(CDIH)=35.854     E(NOE )=26.987     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1700.322        E(kin)=825.247       temperature=1029.203   |
 | Etotal =875.075    grad(E)=98.573     E(BOND)=268.412    E(ANGL)=447.847    |
 | E(IMPR)=97.069     E(VDW )=16.298     E(CDIH)=30.794     E(NOE )=14.654     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1747.770        E(kin)=759.362       temperature=947.034    |
 | Etotal =988.408    grad(E)=109.237    E(BOND)=322.930    E(ANGL)=467.457    |
 | E(IMPR)=128.393    E(VDW )=18.041     E(CDIH)=26.923     E(NOE )=24.665     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1717.642        E(kin)=783.719       temperature=977.410    |
 | Etotal =933.923    grad(E)=104.958    E(BOND)=293.120    E(ANGL)=446.467    |
 | E(IMPR)=134.602    E(VDW )=16.514     E(CDIH)=22.978     E(NOE )=20.242     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1698.256        E(kin)=793.273       temperature=989.326    |
 | Etotal =904.983    grad(E)=101.386    E(BOND)=318.051    E(ANGL)=389.287    |
 | E(IMPR)=115.164    E(VDW )=15.992     E(CDIH)=32.802     E(NOE )=33.686     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1724.196        E(kin)=804.605       temperature=1003.459   |
 | Etotal =919.591    grad(E)=101.676    E(BOND)=289.154    E(ANGL)=456.141    |
 | E(IMPR)=108.010    E(VDW )=15.132     E(CDIH)=32.321     E(NOE )=18.834     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1723.451        E(kin)=809.822       temperature=1009.966   |
 | Etotal =913.629    grad(E)=104.694    E(BOND)=296.150    E(ANGL)=432.200    |
 | E(IMPR)=115.545    E(VDW )=15.955     E(CDIH)=30.539     E(NOE )=23.239     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1712.797        E(kin)=814.164       temperature=1015.381   |
 | Etotal =898.633    grad(E)=103.330    E(BOND)=299.646    E(ANGL)=424.778    |
 | E(IMPR)=105.768    E(VDW )=16.280     E(CDIH)=30.836     E(NOE )=21.324     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1697.853        E(kin)=813.768       temperature=1014.887   |
 | Etotal =884.084    grad(E)=99.209     E(BOND)=293.287    E(ANGL)=417.989    |
 | E(IMPR)=106.113    E(VDW )=16.681     E(CDIH)=32.241     E(NOE )=17.773     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1719.065        E(kin)=752.381       temperature=938.328    |
 | Etotal =966.684    grad(E)=105.663    E(BOND)=329.288    E(ANGL)=434.806    |
 | E(IMPR)=129.987    E(VDW )=15.914     E(CDIH)=41.374     E(NOE )=15.314     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1717.447        E(kin)=745.726       temperature=930.028    |
 | Etotal =971.721    grad(E)=104.680    E(BOND)=346.573    E(ANGL)=448.191    |
 | E(IMPR)=101.120    E(VDW )=15.393     E(CDIH)=36.772     E(NOE )=23.672     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1715.033        E(kin)=814.485       temperature=1015.780   |
 | Etotal =900.548    grad(E)=104.018    E(BOND)=284.102    E(ANGL)=440.395    |
 | E(IMPR)=105.916    E(VDW )=15.583     E(CDIH)=37.756     E(NOE )=16.796     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1712.285        E(kin)=851.510       temperature=1061.956   |
 | Etotal =860.775    grad(E)=99.173     E(BOND)=252.449    E(ANGL)=423.051    |
 | E(IMPR)=105.897    E(VDW )=15.175     E(CDIH)=42.798     E(NOE )=21.406     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1717.680        E(kin)=830.641       temperature=1035.930   |
 | Etotal =887.039    grad(E)=101.690    E(BOND)=295.696    E(ANGL)=433.249    |
 | E(IMPR)=90.615     E(VDW )=14.125     E(CDIH)=30.600     E(NOE )=22.753     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1722.500        E(kin)=788.000       temperature=982.750    |
 | Etotal =934.500    grad(E)=100.818    E(BOND)=302.957    E(ANGL)=448.113    |
 | E(IMPR)=117.099    E(VDW )=13.917     E(CDIH)=27.379     E(NOE )=25.036     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1725.277        E(kin)=795.123       temperature=991.634    |
 | Etotal =930.153    grad(E)=103.844    E(BOND)=322.018    E(ANGL)=440.337    |
 | E(IMPR)=94.088     E(VDW )=13.828     E(CDIH)=24.860     E(NOE )=35.024     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1753.635        E(kin)=770.194       temperature=960.543    |
 | Etotal =983.441    grad(E)=107.277    E(BOND)=359.493    E(ANGL)=424.128    |
 | E(IMPR)=111.397    E(VDW )=14.529     E(CDIH)=30.900     E(NOE )=42.994     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1733.549        E(kin)=775.330       temperature=966.949    |
 | Etotal =958.218    grad(E)=103.579    E(BOND)=338.925    E(ANGL)=426.151    |
 | E(IMPR)=122.733    E(VDW )=14.384     E(CDIH)=38.337     E(NOE )=17.688     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1729.793        E(kin)=790.840       temperature=986.291    |
 | Etotal =938.953    grad(E)=101.741    E(BOND)=332.154    E(ANGL)=418.393    |
 | E(IMPR)=116.233    E(VDW )=15.554     E(CDIH)=38.578     E(NOE )=18.041     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1723.258        E(kin)=781.612       temperature=974.783    |
 | Etotal =941.647    grad(E)=101.965    E(BOND)=344.017    E(ANGL)=413.815    |
 | E(IMPR)=106.890    E(VDW )=15.214     E(CDIH)=33.001     E(NOE )=28.710     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1717.506        E(kin)=828.872       temperature=1033.723   |
 | Etotal =888.634    grad(E)=104.027    E(BOND)=305.144    E(ANGL)=407.118    |
 | E(IMPR)=102.878    E(VDW )=14.507     E(CDIH)=36.728     E(NOE )=22.259     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1722.005        E(kin)=752.182       temperature=938.080    |
 | Etotal =969.822    grad(E)=106.194    E(BOND)=353.901    E(ANGL)=447.259    |
 | E(IMPR)=96.610     E(VDW )=15.942     E(CDIH)=40.756     E(NOE )=15.354     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1718.761        E(kin)=748.273       temperature=933.205    |
 | Etotal =970.488    grad(E)=103.575    E(BOND)=330.176    E(ANGL)=468.118    |
 | E(IMPR)=96.280     E(VDW )=17.496     E(CDIH)=45.209     E(NOE )=13.209     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1715.045        E(kin)=850.182       temperature=1060.301   |
 | Etotal =864.862    grad(E)=98.179     E(BOND)=306.299    E(ANGL)=403.361    |
 | E(IMPR)=78.238     E(VDW )=16.417     E(CDIH)=41.552     E(NOE )=18.995     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1730.465        E(kin)=835.031       temperature=1041.404   |
 | Etotal =895.434    grad(E)=99.123     E(BOND)=309.972    E(ANGL)=441.159    |
 | E(IMPR)=67.584     E(VDW )=16.743     E(CDIH)=43.361     E(NOE )=16.614     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1725.602        E(kin)=798.365       temperature=995.677    |
 | Etotal =927.237    grad(E)=100.397    E(BOND)=308.262    E(ANGL)=460.303    |
 | E(IMPR)=88.084     E(VDW )=17.993     E(CDIH)=43.251     E(NOE )=9.343      |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1729.432        E(kin)=799.450       temperature=997.030    |
 | Etotal =929.981    grad(E)=102.191    E(BOND)=351.739    E(ANGL)=398.029    |
 | E(IMPR)=103.685    E(VDW )=18.666     E(CDIH)=44.283     E(NOE )=13.579     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1737.422        E(kin)=788.268       temperature=983.084    |
 | Etotal =949.154    grad(E)=105.829    E(BOND)=293.753    E(ANGL)=484.041    |
 | E(IMPR)=99.379     E(VDW )=19.369     E(CDIH)=38.951     E(NOE )=13.661     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1732.649        E(kin)=762.657       temperature=951.144    |
 | Etotal =969.991    grad(E)=104.761    E(BOND)=333.322    E(ANGL)=442.520    |
 | E(IMPR)=118.344    E(VDW )=19.440     E(CDIH)=40.508     E(NOE )=15.857     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1718.116        E(kin)=789.337       temperature=984.417    |
 | Etotal =928.779    grad(E)=103.066    E(BOND)=308.593    E(ANGL)=404.666    |
 | E(IMPR)=150.488    E(VDW )=17.734     E(CDIH)=33.305     E(NOE )=13.992     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1702.981        E(kin)=786.471       temperature=980.843    |
 | Etotal =916.510    grad(E)=100.873    E(BOND)=331.928    E(ANGL)=407.259    |
 | E(IMPR)=105.986    E(VDW )=16.180     E(CDIH)=34.949     E(NOE )=20.208     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1700.543        E(kin)=731.447       temperature=912.220    |
 | Etotal =969.096    grad(E)=104.998    E(BOND)=342.785    E(ANGL)=451.801    |
 | E(IMPR)=114.367    E(VDW )=15.225     E(CDIH)=33.783     E(NOE )=11.134     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1707.382        E(kin)=807.039       temperature=1006.494   |
 | Etotal =900.343    grad(E)=100.980    E(BOND)=260.007    E(ANGL)=451.048    |
 | E(IMPR)=118.329    E(VDW )=15.468     E(CDIH)=35.558     E(NOE )=19.933     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1705.041        E(kin)=793.407       temperature=989.494    |
 | Etotal =911.633    grad(E)=99.564     E(BOND)=329.577    E(ANGL)=407.101    |
 | E(IMPR)=106.676    E(VDW )=15.270     E(CDIH)=30.780     E(NOE )=22.229     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2931.067        E(kin)=785.025       temperature=979.039    |
 | Etotal =2146.043   grad(E)=114.739    E(BOND)=284.792    E(ANGL)=456.988    |
 | E(IMPR)=116.109    E(VDW )=9.926      E(CDIH)=1256.960   E(NOE )=21.267     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1585.853        E(kin)=763.405       temperature=952.077    |
 | Etotal =822.448    grad(E)=78.512     E(BOND)=216.980    E(ANGL)=375.074    |
 | E(IMPR)=71.172     E(VDW )=11.536     E(CDIH)=40.907     E(NOE )=106.779    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00219     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1589.735        E(kin)=763.405       temperature=952.077    |
 | Etotal =826.330    grad(E)=78.515     E(BOND)=216.980    E(ANGL)=375.074    |
 | E(IMPR)=71.172     E(VDW )=15.418     E(CDIH)=40.907     E(NOE )=106.779    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1571.449        E(kin)=744.082       temperature=927.978    |
 | Etotal =827.367    grad(E)=77.650     E(BOND)=243.215    E(ANGL)=319.584    |
 | E(IMPR)=112.267    E(VDW )=16.538     E(CDIH)=29.147     E(NOE )=106.615    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03109     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1577.108        E(kin)=744.082       temperature=927.978    |
 | Etotal =833.025    grad(E)=77.655     E(BOND)=243.215    E(ANGL)=319.584    |
 | E(IMPR)=112.267    E(VDW )=22.197     E(CDIH)=29.147     E(NOE )=106.615    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1406.357        E(kin)=708.137       temperature=883.149    |
 | Etotal =698.220    grad(E)=75.840     E(BOND)=201.786    E(ANGL)=277.231    |
 | E(IMPR)=82.092     E(VDW )=12.672     E(CDIH)=44.737     E(NOE )=79.702     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03900     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1410.251        E(kin)=708.137       temperature=883.149    |
 | Etotal =702.114    grad(E)=75.844     E(BOND)=201.786    E(ANGL)=277.231    |
 | E(IMPR)=82.092     E(VDW )=16.566     E(CDIH)=44.737     E(NOE )=79.702     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1391.728        E(kin)=623.993       temperature=778.209    |
 | Etotal =767.735    grad(E)=74.808     E(BOND)=221.784    E(ANGL)=328.469    |
 | E(IMPR)=70.869     E(VDW )=29.839     E(CDIH)=42.091     E(NOE )=74.683     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972761     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1402.175        E(kin)=623.993       temperature=778.209    |
 | Etotal =778.183    grad(E)=74.813     E(BOND)=221.784    E(ANGL)=328.469    |
 | E(IMPR)=70.869     E(VDW )=40.287     E(CDIH)=42.091     E(NOE )=74.683     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1281.446        E(kin)=595.507       temperature=742.683    |
 | Etotal =685.939    grad(E)=73.626     E(BOND)=194.196    E(ANGL)=301.144    |
 | E(IMPR)=67.513     E(VDW )=26.294     E(CDIH)=17.792     E(NOE )=78.999     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990244     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1289.818        E(kin)=595.507       temperature=742.683    |
 | Etotal =694.311    grad(E)=73.638     E(BOND)=194.196    E(ANGL)=301.144    |
 | E(IMPR)=67.513     E(VDW )=34.667     E(CDIH)=17.792     E(NOE )=78.999     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1179.344        E(kin)=594.744       temperature=741.732    |
 | Etotal =584.600    grad(E)=70.818     E(BOND)=157.486    E(ANGL)=246.676    |
 | E(IMPR)=72.643     E(VDW )=18.729     E(CDIH)=24.538     E(NOE )=64.529     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05962     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1184.554        E(kin)=594.744       temperature=741.732    |
 | Etotal =589.810    grad(E)=70.821     E(BOND)=157.486    E(ANGL)=246.676    |
 | E(IMPR)=72.643     E(VDW )=23.938     E(CDIH)=24.538     E(NOE )=64.529     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1145.422        E(kin)=506.851       temperature=632.117    |
 | Etotal =638.571    grad(E)=74.042     E(BOND)=176.298    E(ANGL)=289.560    |
 | E(IMPR)=63.753     E(VDW )=30.088     E(CDIH)=15.233     E(NOE )=63.639     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972487     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1154.559        E(kin)=506.851       temperature=632.117    |
 | Etotal =647.708    grad(E)=74.049     E(BOND)=176.298    E(ANGL)=289.560    |
 | E(IMPR)=63.753     E(VDW )=39.225     E(CDIH)=15.233     E(NOE )=63.639     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1086.192        E(kin)=487.058       temperature=607.432    |
 | Etotal =599.133    grad(E)=71.845     E(BOND)=173.676    E(ANGL)=264.960    |
 | E(IMPR)=63.458     E(VDW )=26.899     E(CDIH)=32.644     E(NOE )=37.496     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01239     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1093.213        E(kin)=487.058       temperature=607.432    |
 | Etotal =606.155    grad(E)=71.849     E(BOND)=173.676    E(ANGL)=264.960    |
 | E(IMPR)=63.458     E(VDW )=33.920     E(CDIH)=32.644     E(NOE )=37.496     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1012.848        E(kin)=431.027       temperature=537.553    |
 | Etotal =581.821    grad(E)=71.345     E(BOND)=159.026    E(ANGL)=256.749    |
 | E(IMPR)=47.738     E(VDW )=33.238     E(CDIH)=25.716     E(NOE )=59.354     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977369     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1021.710        E(kin)=431.027       temperature=537.553    |
 | Etotal =590.683    grad(E)=71.367     E(BOND)=159.026    E(ANGL)=256.749    |
 | E(IMPR)=47.738     E(VDW )=42.100     E(CDIH)=25.716     E(NOE )=59.354     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=926.810         E(kin)=373.547       temperature=465.867    |
 | Etotal =553.263    grad(E)=67.687     E(BOND)=155.148    E(ANGL)=226.149    |
 | E(IMPR)=59.553     E(VDW )=34.679     E(CDIH)=10.203     E(NOE )=67.532     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.931733     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=935.683         E(kin)=373.547       temperature=465.867    |
 | Etotal =562.136    grad(E)=67.706     E(BOND)=155.148    E(ANGL)=226.149    |
 | E(IMPR)=59.553     E(VDW )=43.551     E(CDIH)=10.203     E(NOE )=67.532     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=855.431         E(kin)=353.634       temperature=441.033    |
 | Etotal =501.797    grad(E)=65.608     E(BOND)=136.584    E(ANGL)=217.860    |
 | E(IMPR)=45.180     E(VDW )=35.466     E(CDIH)=26.134     E(NOE )=40.573     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.980073     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=863.442         E(kin)=353.634       temperature=441.033    |
 | Etotal =509.808    grad(E)=65.645     E(BOND)=136.584    E(ANGL)=217.860    |
 | E(IMPR)=45.180     E(VDW )=43.478     E(CDIH)=26.134     E(NOE )=40.573     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=757.808         E(kin)=309.913       temperature=386.506    |
 | Etotal =447.896    grad(E)=61.130     E(BOND)=132.823    E(ANGL)=181.718    |
 | E(IMPR)=37.194     E(VDW )=24.216     E(CDIH)=21.290     E(NOE )=50.654     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.966265     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=762.160         E(kin)=309.913       temperature=386.506    |
 | Etotal =452.248    grad(E)=61.149     E(BOND)=132.823    E(ANGL)=181.718    |
 | E(IMPR)=37.194     E(VDW )=28.568     E(CDIH)=21.290     E(NOE )=50.654     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=683.382         E(kin)=273.299       temperature=340.844    |
 | Etotal =410.082    grad(E)=58.902     E(BOND)=100.297    E(ANGL)=169.411    |
 | E(IMPR)=38.482     E(VDW )=24.473     E(CDIH)=42.466     E(NOE )=34.953     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973839     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=687.253         E(kin)=273.299       temperature=340.844    |
 | Etotal =413.954    grad(E)=58.922     E(BOND)=100.297    E(ANGL)=169.411    |
 | E(IMPR)=38.482     E(VDW )=28.344     E(CDIH)=42.466     E(NOE )=34.953     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=604.821         E(kin)=237.755       temperature=296.514    |
 | Etotal =367.067    grad(E)=56.250     E(BOND)=91.517     E(ANGL)=157.559    |
 | E(IMPR)=28.860     E(VDW )=23.459     E(CDIH)=29.536     E(NOE )=36.135     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988382     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=607.494         E(kin)=237.755       temperature=296.514    |
 | Etotal =369.739    grad(E)=56.283     E(BOND)=91.517     E(ANGL)=157.559    |
 | E(IMPR)=28.860     E(VDW )=26.132     E(CDIH)=29.536     E(NOE )=36.135     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=528.157         E(kin)=193.591       temperature=241.436    |
 | Etotal =334.565    grad(E)=52.948     E(BOND)=82.635     E(ANGL)=119.434    |
 | E(IMPR)=37.417     E(VDW )=19.299     E(CDIH)=34.649     E(NOE )=41.131     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.965745     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=530.280         E(kin)=193.591       temperature=241.436    |
 | Etotal =336.688    grad(E)=52.954     E(BOND)=82.635     E(ANGL)=119.434    |
 | E(IMPR)=37.417     E(VDW )=21.422     E(CDIH)=34.649     E(NOE )=41.131     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=445.863         E(kin)=152.156       temperature=189.760    |
 | Etotal =293.707    grad(E)=48.186     E(BOND)=63.612     E(ANGL)=111.537    |
 | E(IMPR)=22.437     E(VDW )=11.137     E(CDIH)=25.990     E(NOE )=58.994     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.948802     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=446.052         E(kin)=152.156       temperature=189.760    |
 | Etotal =293.896    grad(E)=48.188     E(BOND)=63.612     E(ANGL)=111.537    |
 | E(IMPR)=22.437     E(VDW )=11.326     E(CDIH)=25.990     E(NOE )=58.994     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=351.419         E(kin)=116.603       temperature=145.420    |
 | Etotal =234.816    grad(E)=40.246     E(BOND)=43.829     E(ANGL)=81.836     |
 | E(IMPR)=16.900     E(VDW )=11.692     E(CDIH)=28.121     E(NOE )=52.438     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969469     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=351.091         E(kin)=116.603       temperature=145.420    |
 | Etotal =234.488    grad(E)=40.265     E(BOND)=43.829     E(ANGL)=81.836     |
 | E(IMPR)=16.900     E(VDW )=11.364     E(CDIH)=28.121     E(NOE )=52.438     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=269.954         E(kin)=80.275        temperature=100.115    |
 | Etotal =189.679    grad(E)=34.014     E(BOND)=31.971     E(ANGL)=61.750     |
 | E(IMPR)=14.244     E(VDW )=8.102      E(CDIH)=21.876     E(NOE )=51.736     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00115     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =136.567    grad(E)=4.014      E(BOND)=5.489      E(ANGL)=23.301     |
 | E(IMPR)=3.649      E(VDW )=28.814     E(CDIH)=22.237     E(NOE )=53.076     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =128.984    grad(E)=2.149      E(BOND)=5.448      E(ANGL)=21.126     |
 | E(IMPR)=2.747      E(VDW )=24.504     E(CDIH)=22.588     E(NOE )=52.570     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =125.767    grad(E)=1.645      E(BOND)=4.479      E(ANGL)=19.375     |
 | E(IMPR)=2.891      E(VDW )=22.599     E(CDIH)=22.658     E(NOE )=53.765     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.934    grad(E)=1.547      E(BOND)=4.259      E(ANGL)=18.416     |
 | E(IMPR)=2.569      E(VDW )=21.987     E(CDIH)=22.089     E(NOE )=54.614     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =122.741    grad(E)=1.078      E(BOND)=4.324      E(ANGL)=18.336     |
 | E(IMPR)=2.512      E(VDW )=21.333     E(CDIH)=21.786     E(NOE )=54.451     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.887    grad(E)=1.017      E(BOND)=4.272      E(ANGL)=18.344     |
 | E(IMPR)=2.632      E(VDW )=20.668     E(CDIH)=22.031     E(NOE )=53.941     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.119    grad(E)=1.091      E(BOND)=4.210      E(ANGL)=18.071     |
 | E(IMPR)=2.605      E(VDW )=20.567     E(CDIH)=22.283     E(NOE )=53.384     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.207    grad(E)=1.320      E(BOND)=4.070      E(ANGL)=17.727     |
 | E(IMPR)=2.599      E(VDW )=20.266     E(CDIH)=22.420     E(NOE )=53.126     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.510    grad(E)=0.795      E(BOND)=3.978      E(ANGL)=17.603     |
 | E(IMPR)=2.470      E(VDW )=20.176     E(CDIH)=22.513     E(NOE )=52.771     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.090    grad(E)=0.717      E(BOND)=3.976      E(ANGL)=17.808     |
 | E(IMPR)=2.442      E(VDW )=19.579     E(CDIH)=22.601     E(NOE )=52.683     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.747    grad(E)=0.659      E(BOND)=4.028      E(ANGL)=17.945     |
 | E(IMPR)=2.503      E(VDW )=19.434     E(CDIH)=22.637     E(NOE )=52.201     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.395    grad(E)=0.434      E(BOND)=3.973      E(ANGL)=17.724     |
 | E(IMPR)=2.466      E(VDW )=19.516     E(CDIH)=22.695     E(NOE )=52.020     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.138    grad(E)=0.522      E(BOND)=3.949      E(ANGL)=17.643     |
 | E(IMPR)=2.372      E(VDW )=19.777     E(CDIH)=22.664     E(NOE )=51.733     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.880    grad(E)=0.554      E(BOND)=4.027      E(ANGL)=17.725     |
 | E(IMPR)=2.361      E(VDW )=19.592     E(CDIH)=22.596     E(NOE )=51.579     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.678    grad(E)=0.432      E(BOND)=3.954      E(ANGL)=17.769     |
 | E(IMPR)=2.406      E(VDW )=19.527     E(CDIH)=22.437     E(NOE )=51.584     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.520    grad(E)=0.538      E(BOND)=3.919      E(ANGL)=17.800     |
 | E(IMPR)=2.391      E(VDW )=19.513     E(CDIH)=22.308     E(NOE )=51.588     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.430    grad(E)=0.334      E(BOND)=3.906      E(ANGL)=17.759     |
 | E(IMPR)=2.384      E(VDW )=19.441     E(CDIH)=22.239     E(NOE )=51.701     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.330    grad(E)=0.351      E(BOND)=3.853      E(ANGL)=17.656     |
 | E(IMPR)=2.345      E(VDW )=19.356     E(CDIH)=22.286     E(NOE )=51.834     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.227    grad(E)=0.433      E(BOND)=3.803      E(ANGL)=17.657     |
 | E(IMPR)=2.329      E(VDW )=19.252     E(CDIH)=22.284     E(NOE )=51.902     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.099    grad(E)=0.340      E(BOND)=3.787      E(ANGL)=17.519     |
 | E(IMPR)=2.329      E(VDW )=19.000     E(CDIH)=22.351     E(NOE )=52.114     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.955    grad(E)=0.416      E(BOND)=3.909      E(ANGL)=17.521     |
 | E(IMPR)=2.368      E(VDW )=18.735     E(CDIH)=22.365     E(NOE )=52.056     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.795    grad(E)=0.545      E(BOND)=3.981      E(ANGL)=17.355     |
 | E(IMPR)=2.382      E(VDW )=18.802     E(CDIH)=22.348     E(NOE )=51.927     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.661    grad(E)=0.357      E(BOND)=3.906      E(ANGL)=17.197     |
 | E(IMPR)=2.363      E(VDW )=18.900     E(CDIH)=22.325     E(NOE )=51.970     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.554    grad(E)=0.320      E(BOND)=3.843      E(ANGL)=17.167     |
 | E(IMPR)=2.377      E(VDW )=18.861     E(CDIH)=22.229     E(NOE )=52.077     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.447    grad(E)=0.410      E(BOND)=3.891      E(ANGL)=17.261     |
 | E(IMPR)=2.393      E(VDW )=18.733     E(CDIH)=22.193     E(NOE )=51.975     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.370    grad(E)=0.283      E(BOND)=3.853      E(ANGL)=17.295     |
 | E(IMPR)=2.368      E(VDW )=18.624     E(CDIH)=22.183     E(NOE )=52.047     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.309    grad(E)=0.325      E(BOND)=3.829      E(ANGL)=17.406     |
 | E(IMPR)=2.390      E(VDW )=18.404     E(CDIH)=22.225     E(NOE )=52.054     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.202    grad(E)=0.351      E(BOND)=3.875      E(ANGL)=17.475     |
 | E(IMPR)=2.382      E(VDW )=18.176     E(CDIH)=22.285     E(NOE )=52.009     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.109    grad(E)=0.337      E(BOND)=3.797      E(ANGL)=17.482     |
 | E(IMPR)=2.349      E(VDW )=18.222     E(CDIH)=22.282     E(NOE )=51.978     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.006    grad(E)=0.393      E(BOND)=3.776      E(ANGL)=17.547     |
 | E(IMPR)=2.366      E(VDW )=18.192     E(CDIH)=22.308     E(NOE )=51.817     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.911    grad(E)=0.306      E(BOND)=3.802      E(ANGL)=17.631     |
 | E(IMPR)=2.379      E(VDW )=18.141     E(CDIH)=22.307     E(NOE )=51.652     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.818    grad(E)=0.282      E(BOND)=3.860      E(ANGL)=17.741     |
 | E(IMPR)=2.400      E(VDW )=18.150     E(CDIH)=22.274     E(NOE )=51.392     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.696    grad(E)=0.380      E(BOND)=3.868      E(ANGL)=17.895     |
 | E(IMPR)=2.411      E(VDW )=18.266     E(CDIH)=22.072     E(NOE )=51.183     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.563    grad(E)=0.549      E(BOND)=3.781      E(ANGL)=17.769     |
 | E(IMPR)=2.392      E(VDW )=18.147     E(CDIH)=22.150     E(NOE )=51.323     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.469    grad(E)=0.314      E(BOND)=3.785      E(ANGL)=17.691     |
 | E(IMPR)=2.403      E(VDW )=18.175     E(CDIH)=22.184     E(NOE )=51.231     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.404    grad(E)=0.300      E(BOND)=3.801      E(ANGL)=17.611     |
 | E(IMPR)=2.395      E(VDW )=18.248     E(CDIH)=22.232     E(NOE )=51.117     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.347    grad(E)=0.240      E(BOND)=3.768      E(ANGL)=17.545     |
 | E(IMPR)=2.370      E(VDW )=18.230     E(CDIH)=22.165     E(NOE )=51.270     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.280    grad(E)=0.354      E(BOND)=3.861      E(ANGL)=17.596     |
 | E(IMPR)=2.379      E(VDW )=18.201     E(CDIH)=22.165     E(NOE )=51.079     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.221    grad(E)=0.259      E(BOND)=3.851      E(ANGL)=17.522     |
 | E(IMPR)=2.385      E(VDW )=18.327     E(CDIH)=22.103     E(NOE )=51.033     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.160    grad(E)=0.229      E(BOND)=3.784      E(ANGL)=17.578     |
 | E(IMPR)=2.375      E(VDW )=18.314     E(CDIH)=21.945     E(NOE )=51.164     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   5.926 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -0.926  E(NOE)=  33.800

 NOEPRI: RMS diff. =   0.075,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.075,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.753840E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -50.775  Energy=    0.026 C=    1.000 Equil=  -70.065 Delta=   -9.290
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
      7    SER  N   
 Dihedral=  164.853  Energy=    0.017 C=    1.000 Equil=  147.356 Delta=   -7.497
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=   -7.803  Energy=    0.059 C=    1.000 Equil=  -31.762 Delta=  -13.959
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   3.874
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    3.87411     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.372980E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.482
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.482368     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.330
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.330190     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_31.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_31.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    32.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.158378851E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.09759     -0.21332     -0.24754
         ang. mom. [amu A/ps]  :   2039.12034  -7721.75884  39220.35222
         kin. ener. [Kcal/mol] :      3.73879
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1519.676        E(kin)=740.148       temperature=923.072    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1899.635        E(kin)=816.792       temperature=1018.657   |
 | Etotal =1082.843   grad(E)=52.299     E(BOND)=170.897    E(ANGL)=375.469    |
 | E(IMPR)=74.118     E(VDW )=10.413     E(CDIH)=136.620    E(NOE )=315.326    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1802.729        E(kin)=807.474       temperature=1007.037   |
 | Etotal =995.255    grad(E)=52.697     E(BOND)=186.798    E(ANGL)=354.898    |
 | E(IMPR)=65.375     E(VDW )=13.497     E(CDIH)=105.924    E(NOE )=268.763    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1765.735        E(kin)=822.245       temperature=1025.458   |
 | Etotal =943.490    grad(E)=55.131     E(BOND)=174.171    E(ANGL)=351.947    |
 | E(IMPR)=108.246    E(VDW )=17.097     E(CDIH)=89.227     E(NOE )=202.803    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1718.037        E(kin)=812.297       temperature=1013.051   |
 | Etotal =905.740    grad(E)=52.532     E(BOND)=179.461    E(ANGL)=352.097    |
 | E(IMPR)=79.438     E(VDW )=19.373     E(CDIH)=78.838     E(NOE )=196.532    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1717.197        E(kin)=818.188       temperature=1020.399   |
 | Etotal =899.009    grad(E)=51.446     E(BOND)=193.259    E(ANGL)=333.175    |
 | E(IMPR)=78.531     E(VDW )=18.146     E(CDIH)=88.831     E(NOE )=187.067    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1732.150        E(kin)=833.417       temperature=1039.391   |
 | Etotal =898.734    grad(E)=50.845     E(BOND)=168.492    E(ANGL)=306.528    |
 | E(IMPR)=102.251    E(VDW )=21.494     E(CDIH)=102.737    E(NOE )=197.233    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1710.233        E(kin)=799.829       temperature=997.502    |
 | Etotal =910.404    grad(E)=52.716     E(BOND)=199.943    E(ANGL)=335.427    |
 | E(IMPR)=72.130     E(VDW )=23.023     E(CDIH)=105.241    E(NOE )=174.639    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1665.392        E(kin)=819.435       temperature=1021.954   |
 | Etotal =845.957    grad(E)=48.836     E(BOND)=147.920    E(ANGL)=332.431    |
 | E(IMPR)=87.861     E(VDW )=22.421     E(CDIH)=78.385     E(NOE )=176.939    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1718.612        E(kin)=829.253       temperature=1034.199   |
 | Etotal =889.359    grad(E)=52.779     E(BOND)=200.193    E(ANGL)=328.402    |
 | E(IMPR)=74.081     E(VDW )=19.969     E(CDIH)=96.356     E(NOE )=170.358    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1731.830        E(kin)=815.578       temperature=1017.143   |
 | Etotal =916.252    grad(E)=53.838     E(BOND)=183.704    E(ANGL)=340.096    |
 | E(IMPR)=85.284     E(VDW )=19.762     E(CDIH)=113.047    E(NOE )=174.360    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1638.815        E(kin)=811.035       temperature=1011.478   |
 | Etotal =827.780    grad(E)=52.534     E(BOND)=188.324    E(ANGL)=342.403    |
 | E(IMPR)=85.474     E(VDW )=21.843     E(CDIH)=54.327     E(NOE )=135.410    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1583.163        E(kin)=818.926       temperature=1021.319   |
 | Etotal =764.236    grad(E)=51.431     E(BOND)=179.713    E(ANGL)=322.758    |
 | E(IMPR)=107.064    E(VDW )=22.508     E(CDIH)=25.072     E(NOE )=107.121    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1596.674        E(kin)=799.836       temperature=997.511    |
 | Etotal =796.839    grad(E)=51.336     E(BOND)=173.213    E(ANGL)=363.748    |
 | E(IMPR)=79.787     E(VDW )=21.962     E(CDIH)=54.069     E(NOE )=104.061    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1645.622        E(kin)=815.204       temperature=1016.678   |
 | Etotal =830.417    grad(E)=50.704     E(BOND)=167.723    E(ANGL)=355.682    |
 | E(IMPR)=103.337    E(VDW )=22.925     E(CDIH)=54.070     E(NOE )=126.681    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1610.990        E(kin)=798.366       temperature=995.678    |
 | Etotal =812.624    grad(E)=53.837     E(BOND)=204.562    E(ANGL)=364.709    |
 | E(IMPR)=81.726     E(VDW )=21.778     E(CDIH)=47.571     E(NOE )=92.278     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1511.379        E(kin)=799.340       temperature=996.893    |
 | Etotal =712.039    grad(E)=52.355     E(BOND)=189.050    E(ANGL)=337.255    |
 | E(IMPR)=70.810     E(VDW )=21.053     E(CDIH)=40.354     E(NOE )=53.516     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1541.404        E(kin)=809.337       temperature=1009.360   |
 | Etotal =732.067    grad(E)=50.832     E(BOND)=155.378    E(ANGL)=378.842    |
 | E(IMPR)=85.471     E(VDW )=20.619     E(CDIH)=53.465     E(NOE )=38.291     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1535.963        E(kin)=810.506       temperature=1010.818   |
 | Etotal =725.457    grad(E)=53.751     E(BOND)=187.689    E(ANGL)=347.446    |
 | E(IMPR)=77.425     E(VDW )=26.272     E(CDIH)=61.695     E(NOE )=24.931     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1505.993        E(kin)=812.193       temperature=1012.922   |
 | Etotal =693.800    grad(E)=50.273     E(BOND)=179.700    E(ANGL)=326.024    |
 | E(IMPR)=79.596     E(VDW )=29.751     E(CDIH)=62.015     E(NOE )=16.714     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1500.675        E(kin)=819.928       temperature=1022.569   |
 | Etotal =680.747    grad(E)=49.715     E(BOND)=157.354    E(ANGL)=327.035    |
 | E(IMPR)=73.677     E(VDW )=30.132     E(CDIH)=68.776     E(NOE )=23.772     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1467.691        E(kin)=789.055       temperature=984.066    |
 | Etotal =678.637    grad(E)=50.845     E(BOND)=174.655    E(ANGL)=321.511    |
 | E(IMPR)=87.524     E(VDW )=30.091     E(CDIH)=52.879     E(NOE )=11.976     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1469.950        E(kin)=803.378       temperature=1001.929   |
 | Etotal =666.572    grad(E)=50.486     E(BOND)=192.118    E(ANGL)=313.397    |
 | E(IMPR)=71.550     E(VDW )=31.606     E(CDIH)=38.332     E(NOE )=19.568     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1505.231        E(kin)=796.058       temperature=992.800    |
 | Etotal =709.173    grad(E)=50.509     E(BOND)=170.580    E(ANGL)=354.816    |
 | E(IMPR)=106.101    E(VDW )=32.081     E(CDIH)=27.341     E(NOE )=18.254     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1559.402        E(kin)=813.980       temperature=1015.151   |
 | Etotal =745.422    grad(E)=52.011     E(BOND)=174.901    E(ANGL)=377.061    |
 | E(IMPR)=86.793     E(VDW )=31.296     E(CDIH)=44.894     E(NOE )=30.478     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1585.018        E(kin)=790.641       temperature=986.044    |
 | Etotal =794.377    grad(E)=51.404     E(BOND)=158.480    E(ANGL)=416.245    |
 | E(IMPR)=111.153    E(VDW )=33.560     E(CDIH)=50.234     E(NOE )=24.706     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1587.175        E(kin)=831.536       temperature=1037.045   |
 | Etotal =755.639    grad(E)=51.889     E(BOND)=196.264    E(ANGL)=364.701    |
 | E(IMPR)=89.938     E(VDW )=30.463     E(CDIH)=33.510     E(NOE )=40.763     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1566.434        E(kin)=813.595       temperature=1014.671   |
 | Etotal =752.838    grad(E)=54.037     E(BOND)=195.405    E(ANGL)=357.801    |
 | E(IMPR)=104.312    E(VDW )=29.542     E(CDIH)=31.573     E(NOE )=34.205     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1548.242        E(kin)=848.809       temperature=1058.588   |
 | Etotal =699.433    grad(E)=51.481     E(BOND)=181.114    E(ANGL)=321.363    |
 | E(IMPR)=98.286     E(VDW )=27.933     E(CDIH)=37.278     E(NOE )=33.459     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1532.367        E(kin)=795.495       temperature=992.098    |
 | Etotal =736.872    grad(E)=53.466     E(BOND)=181.450    E(ANGL)=357.152    |
 | E(IMPR)=110.767    E(VDW )=28.315     E(CDIH)=31.921     E(NOE )=27.267     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1558.077        E(kin)=813.975       temperature=1015.145   |
 | Etotal =744.102    grad(E)=52.812     E(BOND)=193.895    E(ANGL)=341.936    |
 | E(IMPR)=92.562     E(VDW )=29.804     E(CDIH)=40.600     E(NOE )=45.305     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1525.667        E(kin)=798.851       temperature=996.282    |
 | Etotal =726.816    grad(E)=53.127     E(BOND)=177.373    E(ANGL)=369.633    |
 | E(IMPR)=85.134     E(VDW )=27.880     E(CDIH)=42.881     E(NOE )=23.915     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1540.494        E(kin)=795.336       temperature=991.899    |
 | Etotal =745.158    grad(E)=56.454     E(BOND)=186.747    E(ANGL)=357.729    |
 | E(IMPR)=105.523    E(VDW )=28.068     E(CDIH)=33.957     E(NOE )=33.134     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1535.069        E(kin)=807.811       temperature=1007.457   |
 | Etotal =727.258    grad(E)=53.814     E(BOND)=204.114    E(ANGL)=354.649    |
 | E(IMPR)=78.001     E(VDW )=26.732     E(CDIH)=32.957     E(NOE )=30.806     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1558.765        E(kin)=842.012       temperature=1050.111   |
 | Etotal =716.753    grad(E)=50.570     E(BOND)=183.730    E(ANGL)=352.775    |
 | E(IMPR)=78.759     E(VDW )=25.538     E(CDIH)=42.597     E(NOE )=33.355     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1548.428        E(kin)=775.023       temperature=966.566    |
 | Etotal =773.405    grad(E)=55.617     E(BOND)=180.544    E(ANGL)=400.537    |
 | E(IMPR)=73.935     E(VDW )=21.358     E(CDIH)=38.726     E(NOE )=58.305     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1532.128        E(kin)=793.670       temperature=989.822    |
 | Etotal =738.458    grad(E)=55.573     E(BOND)=210.946    E(ANGL)=373.560    |
 | E(IMPR)=72.928     E(VDW )=17.311     E(CDIH)=32.086     E(NOE )=31.626     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1528.728        E(kin)=797.468       temperature=994.557    |
 | Etotal =731.261    grad(E)=55.301     E(BOND)=205.239    E(ANGL)=334.741    |
 | E(IMPR)=80.102     E(VDW )=19.050     E(CDIH)=49.555     E(NOE )=42.573     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1517.797        E(kin)=784.152       temperature=977.951    |
 | Etotal =733.645    grad(E)=56.509     E(BOND)=208.381    E(ANGL)=358.780    |
 | E(IMPR)=78.860     E(VDW )=19.926     E(CDIH)=43.732     E(NOE )=23.966     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1522.037        E(kin)=800.571       temperature=998.428    |
 | Etotal =721.466    grad(E)=52.977     E(BOND)=194.725    E(ANGL)=348.733    |
 | E(IMPR)=87.834     E(VDW )=22.729     E(CDIH)=39.624     E(NOE )=27.821     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1542.784        E(kin)=797.332       temperature=994.389    |
 | Etotal =745.451    grad(E)=53.618     E(BOND)=214.801    E(ANGL)=374.588    |
 | E(IMPR)=61.942     E(VDW )=24.424     E(CDIH)=40.614     E(NOE )=29.082     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1544.082        E(kin)=805.664       temperature=1004.779   |
 | Etotal =738.419    grad(E)=54.505     E(BOND)=211.432    E(ANGL)=341.671    |
 | E(IMPR)=75.198     E(VDW )=26.512     E(CDIH)=41.394     E(NOE )=42.212     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1534.026        E(kin)=814.280       temperature=1015.525   |
 | Etotal =719.746    grad(E)=56.215     E(BOND)=201.512    E(ANGL)=354.218    |
 | E(IMPR)=72.718     E(VDW )=27.198     E(CDIH)=36.058     E(NOE )=28.043     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1532.991        E(kin)=788.218       temperature=983.022    |
 | Etotal =744.773    grad(E)=56.345     E(BOND)=207.397    E(ANGL)=397.949    |
 | E(IMPR)=57.139     E(VDW )=26.645     E(CDIH)=33.983     E(NOE )=21.660     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1550.563        E(kin)=782.685       temperature=976.121    |
 | Etotal =767.879    grad(E)=56.951     E(BOND)=221.176    E(ANGL)=368.375    |
 | E(IMPR)=82.890     E(VDW )=25.999     E(CDIH)=36.115     E(NOE )=33.323     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1575.171        E(kin)=805.445       temperature=1004.506   |
 | Etotal =769.726    grad(E)=56.855     E(BOND)=175.400    E(ANGL)=421.549    |
 | E(IMPR)=74.237     E(VDW )=26.567     E(CDIH)=40.302     E(NOE )=31.670     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1589.200        E(kin)=796.610       temperature=993.488    |
 | Etotal =792.590    grad(E)=58.255     E(BOND)=226.977    E(ANGL)=377.766    |
 | E(IMPR)=68.565     E(VDW )=28.774     E(CDIH)=49.428     E(NOE )=41.080     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1574.002        E(kin)=781.574       temperature=974.736    |
 | Etotal =792.428    grad(E)=54.777     E(BOND)=203.235    E(ANGL)=402.719    |
 | E(IMPR)=100.956    E(VDW )=29.703     E(CDIH)=41.003     E(NOE )=14.810     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1611.945        E(kin)=775.691       temperature=967.399    |
 | Etotal =836.254    grad(E)=58.342     E(BOND)=239.774    E(ANGL)=388.977    |
 | E(IMPR)=96.715     E(VDW )=29.293     E(CDIH)=62.202     E(NOE )=19.293     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1633.955        E(kin)=809.811       temperature=1009.952   |
 | Etotal =824.144    grad(E)=58.025     E(BOND)=248.507    E(ANGL)=373.920    |
 | E(IMPR)=87.237     E(VDW )=28.246     E(CDIH)=61.299     E(NOE )=24.935     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1593.864        E(kin)=829.264       temperature=1034.212   |
 | Etotal =764.600    grad(E)=58.752     E(BOND)=209.740    E(ANGL)=382.947    |
 | E(IMPR)=76.693     E(VDW )=28.058     E(CDIH)=57.772     E(NOE )=9.390      |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1574.706        E(kin)=778.491       temperature=970.891    |
 | Etotal =796.215    grad(E)=61.034     E(BOND)=230.561    E(ANGL)=395.232    |
 | E(IMPR)=74.297     E(VDW )=30.535     E(CDIH)=46.883     E(NOE )=18.706     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1591.136        E(kin)=799.564       temperature=997.172    |
 | Etotal =791.572    grad(E)=58.400     E(BOND)=200.987    E(ANGL)=398.810    |
 | E(IMPR)=89.846     E(VDW )=28.586     E(CDIH)=51.124     E(NOE )=22.219     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1577.901        E(kin)=800.657       temperature=998.535    |
 | Etotal =777.244    grad(E)=59.640     E(BOND)=241.084    E(ANGL)=349.782    |
 | E(IMPR)=78.912     E(VDW )=27.257     E(CDIH)=53.676     E(NOE )=26.534     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1544.028        E(kin)=797.507       temperature=994.607    |
 | Etotal =746.521    grad(E)=56.204     E(BOND)=192.981    E(ANGL)=383.040    |
 | E(IMPR)=68.474     E(VDW )=24.658     E(CDIH)=61.473     E(NOE )=15.894     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1564.595        E(kin)=783.267       temperature=976.847    |
 | Etotal =781.328    grad(E)=61.529     E(BOND)=252.942    E(ANGL)=358.245    |
 | E(IMPR)=78.202     E(VDW )=22.562     E(CDIH)=50.506     E(NOE )=18.870     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1557.551        E(kin)=801.294       temperature=999.329    |
 | Etotal =756.257    grad(E)=59.310     E(BOND)=225.357    E(ANGL)=376.951    |
 | E(IMPR)=82.174     E(VDW )=19.646     E(CDIH)=32.124     E(NOE )=20.004     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1556.739        E(kin)=787.335       temperature=981.921    |
 | Etotal =769.404    grad(E)=60.706     E(BOND)=237.365    E(ANGL)=395.759    |
 | E(IMPR)=72.610     E(VDW )=21.135     E(CDIH)=32.425     E(NOE )=10.110     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1538.746        E(kin)=843.348       temperature=1051.777   |
 | Etotal =695.398    grad(E)=56.429     E(BOND)=216.238    E(ANGL)=337.264    |
 | E(IMPR)=52.543     E(VDW )=22.948     E(CDIH)=48.130     E(NOE )=18.276     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1598.262        E(kin)=782.428       temperature=975.801    |
 | Etotal =815.835    grad(E)=59.761     E(BOND)=222.173    E(ANGL)=387.205    |
 | E(IMPR)=87.736     E(VDW )=23.577     E(CDIH)=64.943     E(NOE )=30.201     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1597.364        E(kin)=766.165       temperature=955.519    |
 | Etotal =831.199    grad(E)=61.596     E(BOND)=238.923    E(ANGL)=417.384    |
 | E(IMPR)=55.658     E(VDW )=27.342     E(CDIH)=59.557     E(NOE )=32.334     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1584.911        E(kin)=809.082       temperature=1009.043   |
 | Etotal =775.829    grad(E)=58.834     E(BOND)=222.079    E(ANGL)=366.879    |
 | E(IMPR)=84.980     E(VDW )=27.655     E(CDIH)=45.100     E(NOE )=29.136     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1578.943        E(kin)=800.581       temperature=998.440    |
 | Etotal =778.363    grad(E)=60.022     E(BOND)=228.645    E(ANGL)=346.683    |
 | E(IMPR)=116.037    E(VDW )=25.617     E(CDIH)=42.161     E(NOE )=19.220     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1572.516        E(kin)=816.272       temperature=1018.009   |
 | Etotal =756.243    grad(E)=60.953     E(BOND)=218.834    E(ANGL)=374.680    |
 | E(IMPR)=77.986     E(VDW )=22.966     E(CDIH)=40.020     E(NOE )=21.758     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1534.051        E(kin)=777.780       temperature=970.004    |
 | Etotal =756.271    grad(E)=58.738     E(BOND)=231.192    E(ANGL)=362.739    |
 | E(IMPR)=90.707     E(VDW )=24.467     E(CDIH)=29.613     E(NOE )=17.554     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1559.592        E(kin)=783.887       temperature=977.621    |
 | Etotal =775.705    grad(E)=59.008     E(BOND)=226.724    E(ANGL)=384.815    |
 | E(IMPR)=84.161     E(VDW )=23.525     E(CDIH)=33.380     E(NOE )=23.098     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1570.252        E(kin)=806.263       temperature=1005.527   |
 | Etotal =763.989    grad(E)=61.231     E(BOND)=238.466    E(ANGL)=381.084    |
 | E(IMPR)=60.028     E(VDW )=29.559     E(CDIH)=38.321     E(NOE )=16.530     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1581.062        E(kin)=820.422       temperature=1023.185   |
 | Etotal =760.641    grad(E)=58.520     E(BOND)=240.149    E(ANGL)=348.928    |
 | E(IMPR)=83.674     E(VDW )=30.885     E(CDIH)=40.855     E(NOE )=16.150     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1585.500        E(kin)=801.013       temperature=998.979    |
 | Etotal =784.487    grad(E)=58.170     E(BOND)=202.456    E(ANGL)=402.327    |
 | E(IMPR)=89.792     E(VDW )=31.470     E(CDIH)=38.024     E(NOE )=20.419     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1566.158        E(kin)=762.498       temperature=950.946    |
 | Etotal =803.660    grad(E)=61.291     E(BOND)=252.187    E(ANGL)=363.713    |
 | E(IMPR)=87.626     E(VDW )=30.504     E(CDIH)=43.466     E(NOE )=26.164     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1602.357        E(kin)=778.277       temperature=970.624    |
 | Etotal =824.081    grad(E)=60.055     E(BOND)=226.284    E(ANGL)=409.639    |
 | E(IMPR)=94.565     E(VDW )=29.607     E(CDIH)=45.401     E(NOE )=18.585     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1615.384        E(kin)=801.447       temperature=999.520    |
 | Etotal =813.937    grad(E)=60.157     E(BOND)=243.110    E(ANGL)=369.268    |
 | E(IMPR)=82.914     E(VDW )=28.233     E(CDIH)=60.593     E(NOE )=29.819     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1587.714        E(kin)=803.760       temperature=1002.405   |
 | Etotal =783.954    grad(E)=61.982     E(BOND)=251.189    E(ANGL)=380.527    |
 | E(IMPR)=58.718     E(VDW )=31.487     E(CDIH)=47.935     E(NOE )=14.098     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1605.059        E(kin)=843.476       temperature=1051.937   |
 | Etotal =761.583    grad(E)=59.896     E(BOND)=250.551    E(ANGL)=333.509    |
 | E(IMPR)=68.256     E(VDW )=31.248     E(CDIH)=48.846     E(NOE )=29.172     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1616.305        E(kin)=825.015       temperature=1028.913   |
 | Etotal =791.290    grad(E)=59.003     E(BOND)=225.933    E(ANGL)=375.495    |
 | E(IMPR)=92.460     E(VDW )=33.144     E(CDIH)=46.119     E(NOE )=18.140     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1621.632        E(kin)=846.585       temperature=1055.813   |
 | Etotal =775.048    grad(E)=56.968     E(BOND)=216.032    E(ANGL)=380.426    |
 | E(IMPR)=69.335     E(VDW )=33.024     E(CDIH)=51.997     E(NOE )=24.235     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1591.992        E(kin)=760.945       temperature=949.008    |
 | Etotal =831.047    grad(E)=58.683     E(BOND)=227.321    E(ANGL)=391.812    |
 | E(IMPR)=101.616    E(VDW )=31.065     E(CDIH)=56.050     E(NOE )=23.184     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1645.979        E(kin)=838.111       temperature=1045.245   |
 | Etotal =807.868    grad(E)=57.613     E(BOND)=213.295    E(ANGL)=375.331    |
 | E(IMPR)=95.621     E(VDW )=28.640     E(CDIH)=60.022     E(NOE )=34.960     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1621.269        E(kin)=804.107       temperature=1002.838   |
 | Etotal =817.162    grad(E)=59.773     E(BOND)=211.910    E(ANGL)=407.287    |
 | E(IMPR)=94.848     E(VDW )=25.669     E(CDIH)=57.911     E(NOE )=19.537     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1621.601        E(kin)=789.011       temperature=984.010    |
 | Etotal =832.590    grad(E)=60.384     E(BOND)=242.554    E(ANGL)=394.045    |
 | E(IMPR)=91.600     E(VDW )=23.880     E(CDIH)=54.930     E(NOE )=25.581     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1602.459        E(kin)=820.609       temperature=1023.418   |
 | Etotal =781.850    grad(E)=60.856     E(BOND)=203.328    E(ANGL)=428.101    |
 | E(IMPR)=61.581     E(VDW )=23.115     E(CDIH)=54.707     E(NOE )=11.019     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1595.403        E(kin)=785.338       temperature=979.431    |
 | Etotal =810.064    grad(E)=61.223     E(BOND)=224.450    E(ANGL)=411.282    |
 | E(IMPR)=71.906     E(VDW )=22.820     E(CDIH)=58.695     E(NOE )=20.912     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1609.543        E(kin)=775.822       temperature=967.562    |
 | Etotal =833.721    grad(E)=60.876     E(BOND)=253.733    E(ANGL)=407.739    |
 | E(IMPR)=92.792     E(VDW )=21.633     E(CDIH)=42.285     E(NOE )=15.539     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1590.719        E(kin)=805.724       temperature=1004.854   |
 | Etotal =784.996    grad(E)=57.542     E(BOND)=219.117    E(ANGL)=384.714    |
 | E(IMPR)=81.199     E(VDW )=19.562     E(CDIH)=57.706     E(NOE )=22.697     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1586.199        E(kin)=792.583       temperature=988.465    |
 | Etotal =793.616    grad(E)=59.154     E(BOND)=219.735    E(ANGL)=399.639    |
 | E(IMPR)=83.891     E(VDW )=20.482     E(CDIH)=56.122     E(NOE )=13.747     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1610.700        E(kin)=818.041       temperature=1020.215   |
 | Etotal =792.659    grad(E)=59.333     E(BOND)=203.448    E(ANGL)=396.728    |
 | E(IMPR)=79.989     E(VDW )=19.916     E(CDIH)=61.291     E(NOE )=31.287     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1602.299        E(kin)=804.659       temperature=1003.527   |
 | Etotal =797.640    grad(E)=61.368     E(BOND)=218.773    E(ANGL)=397.171    |
 | E(IMPR)=77.653     E(VDW )=22.221     E(CDIH)=49.071     E(NOE )=32.751     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1619.143        E(kin)=801.058       temperature=999.036    |
 | Etotal =818.084    grad(E)=62.007     E(BOND)=246.751    E(ANGL)=407.036    |
 | E(IMPR)=80.922     E(VDW )=24.468     E(CDIH)=42.890     E(NOE )=16.017     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1604.416        E(kin)=768.756       temperature=958.750    |
 | Etotal =835.660    grad(E)=60.468     E(BOND)=249.264    E(ANGL)=416.563    |
 | E(IMPR)=80.688     E(VDW )=26.052     E(CDIH)=39.694     E(NOE )=23.398     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1572.123        E(kin)=797.532       temperature=994.638    |
 | Etotal =774.591    grad(E)=60.910     E(BOND)=224.405    E(ANGL)=383.627    |
 | E(IMPR)=75.122     E(VDW )=28.594     E(CDIH)=37.156     E(NOE )=25.687     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1573.505        E(kin)=824.572       temperature=1028.360   |
 | Etotal =748.933    grad(E)=56.810     E(BOND)=202.594    E(ANGL)=360.201    |
 | E(IMPR)=98.375     E(VDW )=28.054     E(CDIH)=36.220     E(NOE )=23.489     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1564.000        E(kin)=735.043       temperature=916.705    |
 | Etotal =828.958    grad(E)=61.274     E(BOND)=261.030    E(ANGL)=390.413    |
 | E(IMPR)=84.169     E(VDW )=28.807     E(CDIH)=39.235     E(NOE )=25.304     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1591.937        E(kin)=763.475       temperature=952.164    |
 | Etotal =828.461    grad(E)=62.746     E(BOND)=226.672    E(ANGL)=429.599    |
 | E(IMPR)=74.116     E(VDW )=28.879     E(CDIH)=42.582     E(NOE )=26.613     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1564.237        E(kin)=799.089       temperature=996.580    |
 | Etotal =765.148    grad(E)=57.091     E(BOND)=223.365    E(ANGL)=359.723    |
 | E(IMPR)=76.464     E(VDW )=29.501     E(CDIH)=45.129     E(NOE )=30.966     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1569.411        E(kin)=842.385       temperature=1050.576   |
 | Etotal =727.026    grad(E)=59.460     E(BOND)=232.035    E(ANGL)=347.731    |
 | E(IMPR)=58.097     E(VDW )=26.321     E(CDIH)=40.042     E(NOE )=22.800     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1573.101        E(kin)=791.911       temperature=987.627    |
 | Etotal =781.190    grad(E)=57.854     E(BOND)=215.590    E(ANGL)=396.408    |
 | E(IMPR)=86.037     E(VDW )=22.173     E(CDIH)=43.867     E(NOE )=17.115     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1585.969        E(kin)=804.455       temperature=1003.272   |
 | Etotal =781.515    grad(E)=61.128     E(BOND)=213.406    E(ANGL)=389.859    |
 | E(IMPR)=100.418    E(VDW )=20.507     E(CDIH)=37.021     E(NOE )=20.303     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1573.853        E(kin)=797.993       temperature=995.213    |
 | Etotal =775.860    grad(E)=61.632     E(BOND)=231.177    E(ANGL)=373.545    |
 | E(IMPR)=98.198     E(VDW )=20.747     E(CDIH)=30.825     E(NOE )=21.368     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1562.589        E(kin)=762.730       temperature=951.235    |
 | Etotal =799.859    grad(E)=59.316     E(BOND)=217.346    E(ANGL)=417.202    |
 | E(IMPR)=101.711    E(VDW )=19.738     E(CDIH)=34.492     E(NOE )=9.370      |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1554.256        E(kin)=818.287       temperature=1020.523   |
 | Etotal =735.969    grad(E)=60.977     E(BOND)=227.767    E(ANGL)=354.448    |
 | E(IMPR)=85.354     E(VDW )=20.289     E(CDIH)=33.266     E(NOE )=14.844     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1544.050        E(kin)=789.260       temperature=984.322    |
 | Etotal =754.790    grad(E)=59.145     E(BOND)=227.016    E(ANGL)=351.170    |
 | E(IMPR)=93.877     E(VDW )=21.121     E(CDIH)=34.438     E(NOE )=27.168     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1589.932        E(kin)=798.154       temperature=995.414    |
 | Etotal =791.778    grad(E)=62.617     E(BOND)=240.479    E(ANGL)=402.971    |
 | E(IMPR)=89.242     E(VDW )=21.568     E(CDIH)=25.148     E(NOE )=12.369     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1565.827        E(kin)=815.195       temperature=1016.667   |
 | Etotal =750.631    grad(E)=61.335     E(BOND)=237.556    E(ANGL)=351.362    |
 | E(IMPR)=81.819     E(VDW )=23.320     E(CDIH)=35.117     E(NOE )=21.458     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1593.984        E(kin)=777.071       temperature=969.120    |
 | Etotal =816.913    grad(E)=62.060     E(BOND)=231.683    E(ANGL)=401.475    |
 | E(IMPR)=104.929    E(VDW )=23.665     E(CDIH)=39.274     E(NOE )=15.887     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1593.139        E(kin)=775.402       temperature=967.038    |
 | Etotal =817.737    grad(E)=65.910     E(BOND)=286.331    E(ANGL)=369.060    |
 | E(IMPR)=86.508     E(VDW )=25.084     E(CDIH)=39.698     E(NOE )=11.056     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1568.969        E(kin)=821.127       temperature=1024.064   |
 | Etotal =747.842    grad(E)=61.736     E(BOND)=232.636    E(ANGL)=368.713    |
 | E(IMPR)=62.928     E(VDW )=24.286     E(CDIH)=34.424     E(NOE )=24.855     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1548.095        E(kin)=770.571       temperature=961.013    |
 | Etotal =777.525    grad(E)=64.204     E(BOND)=235.455    E(ANGL)=379.629    |
 | E(IMPR)=75.214     E(VDW )=25.395     E(CDIH)=38.816     E(NOE )=23.015     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1597.327        E(kin)=789.376       temperature=984.466    |
 | Etotal =807.951    grad(E)=61.628     E(BOND)=256.774    E(ANGL)=358.613    |
 | E(IMPR)=106.246    E(VDW )=25.213     E(CDIH)=38.836     E(NOE )=22.268     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1582.856        E(kin)=794.836       temperature=991.276    |
 | Etotal =788.020    grad(E)=65.552     E(BOND)=256.742    E(ANGL)=358.563    |
 | E(IMPR)=88.541     E(VDW )=22.934     E(CDIH)=36.148     E(NOE )=25.092     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1553.128        E(kin)=789.655       temperature=984.814    |
 | Etotal =763.474    grad(E)=62.047     E(BOND)=248.094    E(ANGL)=382.029    |
 | E(IMPR)=57.554     E(VDW )=21.806     E(CDIH)=33.232     E(NOE )=20.759     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1564.167        E(kin)=801.362       temperature=999.414    |
 | Etotal =762.805    grad(E)=63.518     E(BOND)=242.935    E(ANGL)=379.714    |
 | E(IMPR)=70.761     E(VDW )=23.207     E(CDIH)=33.924     E(NOE )=12.264     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1563.483        E(kin)=795.851       temperature=992.541    |
 | Etotal =767.632    grad(E)=61.341     E(BOND)=266.880    E(ANGL)=346.999    |
 | E(IMPR)=73.999     E(VDW )=23.670     E(CDIH)=43.740     E(NOE )=12.345     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1554.148        E(kin)=798.425       temperature=995.751    |
 | Etotal =755.723    grad(E)=62.008     E(BOND)=229.309    E(ANGL)=359.319    |
 | E(IMPR)=78.461     E(VDW )=24.318     E(CDIH)=42.307     E(NOE )=22.010     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1589.067        E(kin)=810.495       temperature=1010.804   |
 | Etotal =778.573    grad(E)=62.009     E(BOND)=257.763    E(ANGL)=363.331    |
 | E(IMPR)=68.781     E(VDW )=26.656     E(CDIH)=49.603     E(NOE )=12.439     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1596.957        E(kin)=757.806       temperature=945.094    |
 | Etotal =839.151    grad(E)=64.897     E(BOND)=246.523    E(ANGL)=421.042    |
 | E(IMPR)=80.802     E(VDW )=25.985     E(CDIH)=47.918     E(NOE )=16.882     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1584.585        E(kin)=814.290       temperature=1015.538   |
 | Etotal =770.294    grad(E)=61.366     E(BOND)=217.036    E(ANGL)=391.169    |
 | E(IMPR)=73.454     E(VDW )=25.769     E(CDIH)=48.325     E(NOE )=14.541     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1569.760        E(kin)=818.091       temperature=1020.278   |
 | Etotal =751.668    grad(E)=59.144     E(BOND)=235.955    E(ANGL)=353.313    |
 | E(IMPR)=69.546     E(VDW )=23.056     E(CDIH)=50.688     E(NOE )=19.111     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1561.811        E(kin)=770.836       temperature=961.344    |
 | Etotal =790.974    grad(E)=62.164     E(BOND)=247.158    E(ANGL)=391.897    |
 | E(IMPR)=81.790     E(VDW )=20.887     E(CDIH)=40.397     E(NOE )=8.845      |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1556.320        E(kin)=815.978       temperature=1017.643   |
 | Etotal =740.341    grad(E)=61.382     E(BOND)=265.073    E(ANGL)=337.947    |
 | E(IMPR)=70.364     E(VDW )=19.329     E(CDIH)=35.478     E(NOE )=12.150     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1555.966        E(kin)=807.285       temperature=1006.801   |
 | Etotal =748.681    grad(E)=60.218     E(BOND)=247.876    E(ANGL)=341.326    |
 | E(IMPR)=82.971     E(VDW )=18.912     E(CDIH)=31.363     E(NOE )=26.232     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1533.270        E(kin)=836.287       temperature=1042.971   |
 | Etotal =696.983    grad(E)=58.723     E(BOND)=227.158    E(ANGL)=327.366    |
 | E(IMPR)=74.396     E(VDW )=20.690     E(CDIH)=35.283     E(NOE )=12.092     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1575.461        E(kin)=804.904       temperature=1003.832   |
 | Etotal =770.557    grad(E)=62.544     E(BOND)=254.304    E(ANGL)=370.317    |
 | E(IMPR)=59.968     E(VDW )=24.056     E(CDIH)=39.690     E(NOE )=22.222     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1572.752        E(kin)=827.895       temperature=1032.505   |
 | Etotal =744.857    grad(E)=57.216     E(BOND)=218.096    E(ANGL)=345.205    |
 | E(IMPR)=101.004    E(VDW )=27.008     E(CDIH)=26.345     E(NOE )=27.199     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1574.843        E(kin)=836.791       temperature=1043.599   |
 | Etotal =738.052    grad(E)=59.691     E(BOND)=237.689    E(ANGL)=357.222    |
 | E(IMPR)=77.179     E(VDW )=25.753     E(CDIH)=26.299     E(NOE )=13.910     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1558.750        E(kin)=807.158       temperature=1006.643   |
 | Etotal =751.592    grad(E)=60.269     E(BOND)=211.496    E(ANGL)=379.306    |
 | E(IMPR)=91.924     E(VDW )=23.873     E(CDIH)=26.804     E(NOE )=18.188     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1569.620        E(kin)=837.149       temperature=1044.046   |
 | Etotal =732.471    grad(E)=59.402     E(BOND)=215.721    E(ANGL)=355.626    |
 | E(IMPR)=98.113     E(VDW )=22.736     E(CDIH)=30.361     E(NOE )=9.915      |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1580.806        E(kin)=794.316       temperature=990.626    |
 | Etotal =786.491    grad(E)=62.327     E(BOND)=225.709    E(ANGL)=397.583    |
 | E(IMPR)=86.177     E(VDW )=24.073     E(CDIH)=36.392     E(NOE )=16.556     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1596.053        E(kin)=802.475       temperature=1000.802   |
 | Etotal =793.579    grad(E)=63.271     E(BOND)=253.516    E(ANGL)=381.526    |
 | E(IMPR)=70.593     E(VDW )=23.902     E(CDIH)=41.742     E(NOE )=22.300     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1602.277        E(kin)=831.624       temperature=1037.155   |
 | Etotal =770.653    grad(E)=61.571     E(BOND)=238.644    E(ANGL)=389.064    |
 | E(IMPR)=60.628     E(VDW )=24.277     E(CDIH)=44.372     E(NOE )=13.667     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1595.277        E(kin)=814.096       temperature=1015.295   |
 | Etotal =781.181    grad(E)=61.533     E(BOND)=256.645    E(ANGL)=368.203    |
 | E(IMPR)=87.540     E(VDW )=20.575     E(CDIH)=38.602     E(NOE )=9.616      |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1567.038        E(kin)=819.775       temperature=1022.378   |
 | Etotal =747.263    grad(E)=61.255     E(BOND)=226.881    E(ANGL)=388.940    |
 | E(IMPR)=71.507     E(VDW )=18.218     E(CDIH)=30.253     E(NOE )=11.464     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1564.017        E(kin)=773.958       temperature=965.238    |
 | Etotal =790.059    grad(E)=63.756     E(BOND)=268.211    E(ANGL)=371.067    |
 | E(IMPR)=78.289     E(VDW )=17.684     E(CDIH)=41.227     E(NOE )=13.581     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1545.529        E(kin)=796.824       temperature=993.755    |
 | Etotal =748.704    grad(E)=60.340     E(BOND)=230.849    E(ANGL)=372.249    |
 | E(IMPR)=75.323     E(VDW )=17.993     E(CDIH)=35.481     E(NOE )=16.808     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1548.342        E(kin)=755.947       temperature=942.775    |
 | Etotal =792.395    grad(E)=61.263     E(BOND)=228.836    E(ANGL)=399.954    |
 | E(IMPR)=95.299     E(VDW )=18.930     E(CDIH)=32.416     E(NOE )=16.960     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1591.491        E(kin)=779.052       temperature=971.591    |
 | Etotal =812.439    grad(E)=63.124     E(BOND)=248.153    E(ANGL)=385.635    |
 | E(IMPR)=93.516     E(VDW )=20.118     E(CDIH)=47.874     E(NOE )=17.143     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1562.892        E(kin)=827.755       temperature=1032.330   |
 | Etotal =735.137    grad(E)=57.891     E(BOND)=232.573    E(ANGL)=330.303    |
 | E(IMPR)=100.123    E(VDW )=19.416     E(CDIH)=43.127     E(NOE )=9.596      |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1572.250        E(kin)=820.470       temperature=1023.244   |
 | Etotal =751.780    grad(E)=59.764     E(BOND)=234.224    E(ANGL)=361.754    |
 | E(IMPR)=83.957     E(VDW )=19.192     E(CDIH)=37.253     E(NOE )=15.399     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1606.662        E(kin)=781.619       temperature=974.791    |
 | Etotal =825.043    grad(E)=62.926     E(BOND)=283.707    E(ANGL)=368.818    |
 | E(IMPR)=80.255     E(VDW )=18.020     E(CDIH)=51.326     E(NOE )=22.917     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1586.273        E(kin)=827.433       temperature=1031.928   |
 | Etotal =758.841    grad(E)=60.232     E(BOND)=217.786    E(ANGL)=376.075    |
 | E(IMPR)=87.619     E(VDW )=17.641     E(CDIH)=35.778     E(NOE )=23.942     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1616.742        E(kin)=806.823       temperature=1006.225   |
 | Etotal =809.919    grad(E)=60.751     E(BOND)=246.562    E(ANGL)=382.684    |
 | E(IMPR)=90.537     E(VDW )=16.227     E(CDIH)=38.056     E(NOE )=35.853     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1578.628        E(kin)=783.166       temperature=976.721    |
 | Etotal =795.462    grad(E)=62.282     E(BOND)=236.650    E(ANGL)=417.556    |
 | E(IMPR)=70.270     E(VDW )=16.548     E(CDIH)=38.350     E(NOE )=16.087     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1578.982        E(kin)=788.777       temperature=983.719    |
 | Etotal =790.205    grad(E)=64.152     E(BOND)=277.747    E(ANGL)=365.410    |
 | E(IMPR)=81.580     E(VDW )=17.063     E(CDIH)=33.581     E(NOE )=14.824     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1578.496        E(kin)=825.104       temperature=1029.024   |
 | Etotal =753.392    grad(E)=60.398     E(BOND)=223.837    E(ANGL)=373.543    |
 | E(IMPR)=62.400     E(VDW )=15.807     E(CDIH)=49.987     E(NOE )=27.819     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1581.632        E(kin)=789.214       temperature=984.264    |
 | Etotal =792.418    grad(E)=65.869     E(BOND)=273.461    E(ANGL)=372.256    |
 | E(IMPR)=73.178     E(VDW )=16.323     E(CDIH)=41.669     E(NOE )=15.531     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1559.493        E(kin)=792.259       temperature=988.062    |
 | Etotal =767.234    grad(E)=60.805     E(BOND)=236.817    E(ANGL)=377.494    |
 | E(IMPR)=76.579     E(VDW )=16.817     E(CDIH)=39.567     E(NOE )=19.960     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1567.587        E(kin)=772.703       temperature=963.672    |
 | Etotal =794.884    grad(E)=63.024     E(BOND)=261.265    E(ANGL)=374.590    |
 | E(IMPR)=81.120     E(VDW )=17.600     E(CDIH)=40.949     E(NOE )=19.360     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1554.210        E(kin)=792.032       temperature=987.778    |
 | Etotal =762.178    grad(E)=63.440     E(BOND)=257.627    E(ANGL)=366.155    |
 | E(IMPR)=69.099     E(VDW )=18.640     E(CDIH)=31.109     E(NOE )=19.549     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1587.882        E(kin)=752.380       temperature=938.327    |
 | Etotal =835.502    grad(E)=68.422     E(BOND)=305.205    E(ANGL)=365.251    |
 | E(IMPR)=93.742     E(VDW )=18.621     E(CDIH)=26.503     E(NOE )=26.179     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1612.172        E(kin)=805.311       temperature=1004.339   |
 | Etotal =806.861    grad(E)=63.783     E(BOND)=287.673    E(ANGL)=377.574    |
 | E(IMPR)=76.219     E(VDW )=22.152     E(CDIH)=26.613     E(NOE )=16.630     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1576.589        E(kin)=779.328       temperature=971.934    |
 | Etotal =797.261    grad(E)=64.804     E(BOND)=249.591    E(ANGL)=381.605    |
 | E(IMPR)=93.060     E(VDW )=25.429     E(CDIH)=29.248     E(NOE )=18.329     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1606.870        E(kin)=807.710       temperature=1007.332   |
 | Etotal =799.160    grad(E)=65.728     E(BOND)=249.347    E(ANGL)=380.535    |
 | E(IMPR)=79.726     E(VDW )=25.278     E(CDIH)=32.153     E(NOE )=32.121     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1591.968        E(kin)=836.604       temperature=1043.366   |
 | Etotal =755.364    grad(E)=64.053     E(BOND)=275.820    E(ANGL)=319.846    |
 | E(IMPR)=73.530     E(VDW )=25.620     E(CDIH)=30.611     E(NOE )=29.938     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1590.312        E(kin)=808.748       temperature=1008.625   |
 | Etotal =781.565    grad(E)=65.077     E(BOND)=262.370    E(ANGL)=367.677    |
 | E(IMPR)=85.583     E(VDW )=25.528     E(CDIH)=29.451     E(NOE )=10.956     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1593.940        E(kin)=775.241       temperature=966.838    |
 | Etotal =818.699    grad(E)=64.929     E(BOND)=228.723    E(ANGL)=425.362    |
 | E(IMPR)=82.899     E(VDW )=22.843     E(CDIH)=45.604     E(NOE )=13.267     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1586.409        E(kin)=760.759       temperature=948.777    |
 | Etotal =825.649    grad(E)=66.102     E(BOND)=270.934    E(ANGL)=413.978    |
 | E(IMPR)=69.956     E(VDW )=20.213     E(CDIH)=31.567     E(NOE )=19.002     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1598.250        E(kin)=814.386       temperature=1015.657   |
 | Etotal =783.865    grad(E)=63.217     E(BOND)=252.132    E(ANGL)=385.094    |
 | E(IMPR)=82.126     E(VDW )=20.008     E(CDIH)=29.388     E(NOE )=15.118     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1593.624        E(kin)=818.077       temperature=1020.260   |
 | Etotal =775.547    grad(E)=65.642     E(BOND)=281.680    E(ANGL)=340.157    |
 | E(IMPR)=74.706     E(VDW )=20.485     E(CDIH)=33.266     E(NOE )=25.253     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1623.067        E(kin)=814.980       temperature=1016.398   |
 | Etotal =808.087    grad(E)=66.583     E(BOND)=262.684    E(ANGL)=368.866    |
 | E(IMPR)=79.944     E(VDW )=23.516     E(CDIH)=41.413     E(NOE )=31.664     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1573.568        E(kin)=783.320       temperature=976.913    |
 | Etotal =790.248    grad(E)=65.442     E(BOND)=243.078    E(ANGL)=397.387    |
 | E(IMPR)=83.035     E(VDW )=22.186     E(CDIH)=36.580     E(NOE )=7.982      |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1597.832        E(kin)=815.182       temperature=1016.650   |
 | Etotal =782.650    grad(E)=65.101     E(BOND)=240.621    E(ANGL)=379.372    |
 | E(IMPR)=85.462     E(VDW )=21.591     E(CDIH)=38.562     E(NOE )=17.042     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1614.828        E(kin)=788.518       temperature=983.396    |
 | Etotal =826.310    grad(E)=66.485     E(BOND)=235.407    E(ANGL)=386.304    |
 | E(IMPR)=101.751    E(VDW )=20.782     E(CDIH)=48.027     E(NOE )=34.039     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1645.730        E(kin)=782.745       temperature=976.196    |
 | Etotal =862.986    grad(E)=66.031     E(BOND)=266.663    E(ANGL)=411.042    |
 | E(IMPR)=83.248     E(VDW )=20.449     E(CDIH)=59.730     E(NOE )=21.853     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1633.958        E(kin)=769.464       temperature=959.632    |
 | Etotal =864.494    grad(E)=70.335     E(BOND)=299.830    E(ANGL)=401.216    |
 | E(IMPR)=65.471     E(VDW )=20.558     E(CDIH)=57.636     E(NOE )=19.784     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1615.197        E(kin)=842.967       temperature=1051.302   |
 | Etotal =772.230    grad(E)=66.958     E(BOND)=263.629    E(ANGL)=355.054    |
 | E(IMPR)=60.907     E(VDW )=20.728     E(CDIH)=57.621     E(NOE )=14.292     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1618.438        E(kin)=762.529       temperature=950.984    |
 | Etotal =855.910    grad(E)=70.328     E(BOND)=312.924    E(ANGL)=381.269    |
 | E(IMPR)=79.204     E(VDW )=17.944     E(CDIH)=46.911     E(NOE )=17.658     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1614.683        E(kin)=814.423       temperature=1015.703   |
 | Etotal =800.261    grad(E)=66.519     E(BOND)=307.022    E(ANGL)=337.819    |
 | E(IMPR)=71.313     E(VDW )=19.924     E(CDIH)=43.437     E(NOE )=20.745     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1603.586        E(kin)=777.693       temperature=969.896    |
 | Etotal =825.893    grad(E)=65.235     E(BOND)=257.996    E(ANGL)=386.392    |
 | E(IMPR)=105.113    E(VDW )=23.237     E(CDIH)=38.202     E(NOE )=14.954     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1629.940        E(kin)=820.313       temperature=1023.050   |
 | Etotal =809.627    grad(E)=68.577     E(BOND)=265.239    E(ANGL)=385.372    |
 | E(IMPR)=75.759     E(VDW )=21.972     E(CDIH)=48.694     E(NOE )=12.590     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1625.002        E(kin)=803.823       temperature=1002.484   |
 | Etotal =821.179    grad(E)=67.126     E(BOND)=296.184    E(ANGL)=361.607    |
 | E(IMPR)=80.155     E(VDW )=22.059     E(CDIH)=38.969     E(NOE )=22.204     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1595.567        E(kin)=814.216       temperature=1015.445   |
 | Etotal =781.351    grad(E)=64.656     E(BOND)=251.339    E(ANGL)=379.364    |
 | E(IMPR)=75.002     E(VDW )=22.615     E(CDIH)=33.338     E(NOE )=19.693     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1622.598        E(kin)=784.599       temperature=978.509    |
 | Etotal =837.998    grad(E)=69.717     E(BOND)=310.751    E(ANGL)=375.075    |
 | E(IMPR)=75.700     E(VDW )=21.147     E(CDIH)=38.466     E(NOE )=16.859     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1604.875        E(kin)=751.744       temperature=937.533    |
 | Etotal =853.132    grad(E)=69.226     E(BOND)=308.706    E(ANGL)=398.415    |
 | E(IMPR)=76.856     E(VDW )=19.708     E(CDIH)=37.488     E(NOE )=11.960     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1612.572        E(kin)=766.761       temperature=956.262    |
 | Etotal =845.811    grad(E)=69.136     E(BOND)=304.423    E(ANGL)=402.917    |
 | E(IMPR)=65.822     E(VDW )=20.188     E(CDIH)=37.068     E(NOE )=15.394     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1608.191        E(kin)=856.857       temperature=1068.625   |
 | Etotal =751.334    grad(E)=66.056     E(BOND)=259.456    E(ANGL)=351.304    |
 | E(IMPR)=72.057     E(VDW )=20.458     E(CDIH)=34.777     E(NOE )=13.282     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1586.541        E(kin)=761.691       temperature=949.939    |
 | Etotal =824.850    grad(E)=68.461     E(BOND)=306.471    E(ANGL)=378.694    |
 | E(IMPR)=58.303     E(VDW )=21.661     E(CDIH)=34.288     E(NOE )=25.433     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1627.350        E(kin)=812.613       temperature=1013.445   |
 | Etotal =814.738    grad(E)=68.032     E(BOND)=284.858    E(ANGL)=354.345    |
 | E(IMPR)=80.415     E(VDW )=20.555     E(CDIH)=45.440     E(NOE )=29.125     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1618.316        E(kin)=824.170       temperature=1027.859   |
 | Etotal =794.146    grad(E)=66.179     E(BOND)=276.540    E(ANGL)=371.821    |
 | E(IMPR)=70.971     E(VDW )=19.907     E(CDIH)=42.296     E(NOE )=12.610     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1608.311        E(kin)=814.819       temperature=1016.197   |
 | Etotal =793.492    grad(E)=67.370     E(BOND)=283.849    E(ANGL)=359.999    |
 | E(IMPR)=78.584     E(VDW )=19.476     E(CDIH)=37.291     E(NOE )=14.293     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1580.484        E(kin)=777.940       temperature=970.204    |
 | Etotal =802.543    grad(E)=67.886     E(BOND)=268.905    E(ANGL)=380.362    |
 | E(IMPR)=83.274     E(VDW )=17.718     E(CDIH)=34.547     E(NOE )=17.737     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1567.203        E(kin)=800.727       temperature=998.622    |
 | Etotal =766.476    grad(E)=65.142     E(BOND)=249.962    E(ANGL)=364.884    |
 | E(IMPR)=79.993     E(VDW )=17.076     E(CDIH)=31.176     E(NOE )=23.385     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1571.674        E(kin)=789.615       temperature=984.764    |
 | Etotal =782.059    grad(E)=66.150     E(BOND)=256.238    E(ANGL)=376.581    |
 | E(IMPR)=84.622     E(VDW )=17.417     E(CDIH)=31.590     E(NOE )=15.611     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1596.620        E(kin)=782.907       temperature=976.398    |
 | Etotal =813.714    grad(E)=63.733     E(BOND)=263.240    E(ANGL)=418.710    |
 | E(IMPR)=64.421     E(VDW )=16.807     E(CDIH)=29.701     E(NOE )=20.834     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1588.472        E(kin)=779.765       temperature=972.480    |
 | Etotal =808.707    grad(E)=67.459     E(BOND)=265.877    E(ANGL)=388.459    |
 | E(IMPR)=78.786     E(VDW )=16.025     E(CDIH)=31.092     E(NOE )=28.468     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1586.789        E(kin)=866.567       temperature=1080.734   |
 | Etotal =720.222    grad(E)=62.331     E(BOND)=255.479    E(ANGL)=336.858    |
 | E(IMPR)=57.503     E(VDW )=14.666     E(CDIH)=32.677     E(NOE )=23.039     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1570.712        E(kin)=784.366       temperature=978.218    |
 | Etotal =786.345    grad(E)=64.778     E(BOND)=261.113    E(ANGL)=360.294    |
 | E(IMPR)=87.377     E(VDW )=13.895     E(CDIH)=28.623     E(NOE )=35.044     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1570.321        E(kin)=822.964       temperature=1026.356   |
 | Etotal =747.357    grad(E)=65.220     E(BOND)=262.625    E(ANGL)=332.378    |
 | E(IMPR)=81.003     E(VDW )=12.850     E(CDIH)=33.934     E(NOE )=24.567     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1561.477        E(kin)=787.265       temperature=981.833    |
 | Etotal =774.212    grad(E)=66.467     E(BOND)=274.209    E(ANGL)=361.587    |
 | E(IMPR)=69.068     E(VDW )=13.762     E(CDIH)=29.521     E(NOE )=26.064     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1566.735        E(kin)=779.074       temperature=971.618    |
 | Etotal =787.661    grad(E)=67.236     E(BOND)=287.486    E(ANGL)=351.429    |
 | E(IMPR)=83.818     E(VDW )=14.759     E(CDIH)=28.126     E(NOE )=22.043     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1580.574        E(kin)=811.551       temperature=1012.122   |
 | Etotal =769.023    grad(E)=67.720     E(BOND)=251.960    E(ANGL)=381.028    |
 | E(IMPR)=79.494     E(VDW )=14.822     E(CDIH)=19.410     E(NOE )=22.309     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1560.781        E(kin)=789.554       temperature=984.688    |
 | Etotal =771.227    grad(E)=66.388     E(BOND)=277.876    E(ANGL)=357.411    |
 | E(IMPR)=81.570     E(VDW )=16.095     E(CDIH)=21.203     E(NOE )=17.072     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1591.081        E(kin)=784.999       temperature=979.007    |
 | Etotal =806.082    grad(E)=68.153     E(BOND)=298.385    E(ANGL)=364.411    |
 | E(IMPR)=88.950     E(VDW )=14.574     E(CDIH)=26.859     E(NOE )=12.902     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1561.170        E(kin)=841.004       temperature=1048.854   |
 | Etotal =720.166    grad(E)=63.051     E(BOND)=253.019    E(ANGL)=342.096    |
 | E(IMPR)=72.643     E(VDW )=16.165     E(CDIH)=21.791     E(NOE )=14.453     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1577.710        E(kin)=811.169       temperature=1011.645   |
 | Etotal =766.541    grad(E)=64.647     E(BOND)=258.477    E(ANGL)=344.054    |
 | E(IMPR)=96.970     E(VDW )=16.335     E(CDIH)=35.646     E(NOE )=15.059     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1568.578        E(kin)=844.004       temperature=1052.595   |
 | Etotal =724.575    grad(E)=62.316     E(BOND)=232.648    E(ANGL)=317.018    |
 | E(IMPR)=102.957    E(VDW )=15.834     E(CDIH)=33.083     E(NOE )=23.035     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1593.517        E(kin)=748.593       temperature=933.604    |
 | Etotal =844.924    grad(E)=65.231     E(BOND)=272.698    E(ANGL)=414.370    |
 | E(IMPR)=88.527     E(VDW )=16.252     E(CDIH)=32.779     E(NOE )=20.298     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1559.391        E(kin)=813.012       temperature=1013.943   |
 | Etotal =746.379    grad(E)=65.139     E(BOND)=283.490    E(ANGL)=315.697    |
 | E(IMPR)=87.735     E(VDW )=15.632     E(CDIH)=32.069     E(NOE )=11.757     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1564.163        E(kin)=780.499       temperature=973.395    |
 | Etotal =783.663    grad(E)=64.213     E(BOND)=277.613    E(ANGL)=356.072    |
 | E(IMPR)=92.011     E(VDW )=15.836     E(CDIH)=33.646     E(NOE )=8.486      |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1590.781        E(kin)=823.226       temperature=1026.681   |
 | Etotal =767.555    grad(E)=63.624     E(BOND)=256.463    E(ANGL)=356.392    |
 | E(IMPR)=84.807     E(VDW )=15.715     E(CDIH)=37.285     E(NOE )=16.893     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1578.322        E(kin)=792.071       temperature=987.827    |
 | Etotal =786.251    grad(E)=66.246     E(BOND)=284.677    E(ANGL)=375.298    |
 | E(IMPR)=59.184     E(VDW )=17.130     E(CDIH)=39.128     E(NOE )=10.834     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1578.387        E(kin)=804.403       temperature=1003.207   |
 | Etotal =773.984    grad(E)=67.046     E(BOND)=283.448    E(ANGL)=344.899    |
 | E(IMPR)=74.799     E(VDW )=18.026     E(CDIH)=35.468     E(NOE )=17.344     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1606.323        E(kin)=803.438       temperature=1002.004   |
 | Etotal =802.884    grad(E)=65.394     E(BOND)=258.344    E(ANGL)=389.397    |
 | E(IMPR)=68.614     E(VDW )=19.237     E(CDIH)=38.193     E(NOE )=29.099     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1608.225        E(kin)=847.307       temperature=1056.714   |
 | Etotal =760.918    grad(E)=64.248     E(BOND)=272.126    E(ANGL)=324.491    |
 | E(IMPR)=86.416     E(VDW )=17.386     E(CDIH)=36.159     E(NOE )=24.339     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1576.523        E(kin)=782.429       temperature=975.803    |
 | Etotal =794.094    grad(E)=65.768     E(BOND)=271.040    E(ANGL)=380.041    |
 | E(IMPR)=66.320     E(VDW )=16.426     E(CDIH)=31.704     E(NOE )=28.563     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1597.890        E(kin)=778.223       temperature=970.557    |
 | Etotal =819.667    grad(E)=67.634     E(BOND)=268.438    E(ANGL)=391.930    |
 | E(IMPR)=103.356    E(VDW )=16.772     E(CDIH)=27.146     E(NOE )=12.024     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1583.181        E(kin)=800.789       temperature=998.699    |
 | Etotal =782.393    grad(E)=66.698     E(BOND)=237.567    E(ANGL)=380.290    |
 | E(IMPR)=91.661     E(VDW )=17.274     E(CDIH)=34.933     E(NOE )=20.667     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1584.053        E(kin)=792.239       temperature=988.037    |
 | Etotal =791.814    grad(E)=64.771     E(BOND)=264.474    E(ANGL)=370.913    |
 | E(IMPR)=81.747     E(VDW )=18.778     E(CDIH)=37.274     E(NOE )=18.628     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1608.487        E(kin)=791.980       temperature=987.714    |
 | Etotal =816.507    grad(E)=66.638     E(BOND)=318.944    E(ANGL)=335.099    |
 | E(IMPR)=80.475     E(VDW )=20.119     E(CDIH)=36.746     E(NOE )=25.124     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1598.074        E(kin)=799.596       temperature=997.211    |
 | Etotal =798.478    grad(E)=65.879     E(BOND)=277.071    E(ANGL)=338.901    |
 | E(IMPR)=111.348    E(VDW )=20.501     E(CDIH)=35.372     E(NOE )=15.285     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1572.767        E(kin)=797.409       temperature=994.484    |
 | Etotal =775.358    grad(E)=67.067     E(BOND)=249.061    E(ANGL)=398.197    |
 | E(IMPR)=60.782     E(VDW )=20.186     E(CDIH)=35.534     E(NOE )=11.599     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1596.630        E(kin)=771.168       temperature=961.758    |
 | Etotal =825.462    grad(E)=65.303     E(BOND)=235.891    E(ANGL)=415.737    |
 | E(IMPR)=103.092    E(VDW )=20.794     E(CDIH)=30.288     E(NOE )=19.661     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1619.459        E(kin)=833.545       temperature=1039.551   |
 | Etotal =785.914    grad(E)=64.908     E(BOND)=252.795    E(ANGL)=364.864    |
 | E(IMPR)=92.349     E(VDW )=19.228     E(CDIH)=26.750     E(NOE )=29.927     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1611.607        E(kin)=772.462       temperature=963.372    |
 | Etotal =839.145    grad(E)=66.108     E(BOND)=265.920    E(ANGL)=381.230    |
 | E(IMPR)=104.138    E(VDW )=19.199     E(CDIH)=37.795     E(NOE )=30.863     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1610.923        E(kin)=834.118       temperature=1040.266   |
 | Etotal =776.805    grad(E)=63.635     E(BOND)=254.014    E(ANGL)=349.677    |
 | E(IMPR)=94.560     E(VDW )=19.149     E(CDIH)=32.953     E(NOE )=26.452     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1580.143        E(kin)=775.902       temperature=967.662    |
 | Etotal =804.241    grad(E)=68.336     E(BOND)=274.177    E(ANGL)=377.853    |
 | E(IMPR)=84.972     E(VDW )=16.952     E(CDIH)=28.454     E(NOE )=21.832     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1553.352        E(kin)=832.715       temperature=1038.516   |
 | Etotal =720.637    grad(E)=61.990     E(BOND)=264.155    E(ANGL)=314.209    |
 | E(IMPR)=80.264     E(VDW )=16.176     E(CDIH)=36.235     E(NOE )=9.597      |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1573.999        E(kin)=820.418       temperature=1023.179   |
 | Etotal =753.582    grad(E)=63.347     E(BOND)=251.656    E(ANGL)=362.521    |
 | E(IMPR)=75.615     E(VDW )=14.386     E(CDIH)=34.965     E(NOE )=14.438     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1564.901        E(kin)=833.323       temperature=1039.275   |
 | Etotal =731.578    grad(E)=63.164     E(BOND)=230.613    E(ANGL)=347.081    |
 | E(IMPR)=92.692     E(VDW )=13.941     E(CDIH)=33.913     E(NOE )=13.338     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1606.957        E(kin)=833.489       temperature=1039.481   |
 | Etotal =773.468    grad(E)=66.437     E(BOND)=286.031    E(ANGL)=328.114    |
 | E(IMPR)=73.240     E(VDW )=14.487     E(CDIH)=39.368     E(NOE )=32.229     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1602.431        E(kin)=788.166       temperature=982.957    |
 | Etotal =814.265    grad(E)=67.964     E(BOND)=273.729    E(ANGL)=393.907    |
 | E(IMPR)=77.230     E(VDW )=14.845     E(CDIH)=39.986     E(NOE )=14.566     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1581.911        E(kin)=788.219       temperature=983.023    |
 | Etotal =793.693    grad(E)=69.358     E(BOND)=312.075    E(ANGL)=350.208    |
 | E(IMPR)=69.756     E(VDW )=15.931     E(CDIH)=34.654     E(NOE )=11.069     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1599.708        E(kin)=792.929       temperature=988.898    |
 | Etotal =806.778    grad(E)=65.018     E(BOND)=265.462    E(ANGL)=386.334    |
 | E(IMPR)=81.539     E(VDW )=17.173     E(CDIH)=38.063     E(NOE )=18.208     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1606.880        E(kin)=785.771       temperature=979.970    |
 | Etotal =821.109    grad(E)=66.533     E(BOND)=273.988    E(ANGL)=380.820    |
 | E(IMPR)=93.144     E(VDW )=19.960     E(CDIH)=28.794     E(NOE )=24.404     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1606.064        E(kin)=755.679       temperature=942.441    |
 | Etotal =850.385    grad(E)=66.882     E(BOND)=278.947    E(ANGL)=398.923    |
 | E(IMPR)=96.237     E(VDW )=20.967     E(CDIH)=36.621     E(NOE )=18.690     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1623.764        E(kin)=819.124       temperature=1021.567   |
 | Etotal =804.639    grad(E)=66.751     E(BOND)=266.347    E(ANGL)=381.603    |
 | E(IMPR)=87.135     E(VDW )=20.988     E(CDIH)=31.066     E(NOE )=17.501     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1591.453        E(kin)=813.751       temperature=1014.865   |
 | Etotal =777.702    grad(E)=64.048     E(BOND)=251.080    E(ANGL)=367.407    |
 | E(IMPR)=87.398     E(VDW )=19.715     E(CDIH)=36.693     E(NOE )=15.409     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1601.442        E(kin)=823.311       temperature=1026.788   |
 | Etotal =778.131    grad(E)=67.137     E(BOND)=273.042    E(ANGL)=352.732    |
 | E(IMPR)=84.256     E(VDW )=20.526     E(CDIH)=33.383     E(NOE )=14.193     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1583.547        E(kin)=808.999       temperature=1008.938   |
 | Etotal =774.548    grad(E)=65.137     E(BOND)=270.593    E(ANGL)=340.894    |
 | E(IMPR)=101.270    E(VDW )=20.314     E(CDIH)=30.503     E(NOE )=10.974     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1587.096        E(kin)=806.438       temperature=1005.745   |
 | Etotal =780.658    grad(E)=66.309     E(BOND)=267.639    E(ANGL)=355.131    |
 | E(IMPR)=87.600     E(VDW )=19.750     E(CDIH)=33.274     E(NOE )=17.263     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1583.904        E(kin)=783.258       temperature=976.836    |
 | Etotal =800.646    grad(E)=67.939     E(BOND)=290.487    E(ANGL)=353.515    |
 | E(IMPR)=79.414     E(VDW )=19.921     E(CDIH)=32.588     E(NOE )=24.721     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1597.538        E(kin)=806.081       temperature=1005.299   |
 | Etotal =791.458    grad(E)=64.089     E(BOND)=259.827    E(ANGL)=339.519    |
 | E(IMPR)=109.071    E(VDW )=21.989     E(CDIH)=34.971     E(NOE )=26.081     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1583.597        E(kin)=800.680       temperature=998.564    |
 | Etotal =782.917    grad(E)=64.514     E(BOND)=259.956    E(ANGL)=358.219    |
 | E(IMPR)=95.752     E(VDW )=19.906     E(CDIH)=33.335     E(NOE )=15.749     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1592.726        E(kin)=790.135       temperature=985.412    |
 | Etotal =802.591    grad(E)=66.248     E(BOND)=242.174    E(ANGL)=379.154    |
 | E(IMPR)=111.872    E(VDW )=18.441     E(CDIH)=25.041     E(NOE )=25.909     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1585.399        E(kin)=799.803       temperature=997.470    |
 | Etotal =785.596    grad(E)=66.779     E(BOND)=273.507    E(ANGL)=381.429    |
 | E(IMPR)=63.368     E(VDW )=20.384     E(CDIH)=24.539     E(NOE )=22.369     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1593.165        E(kin)=791.690       temperature=987.352    |
 | Etotal =801.475    grad(E)=67.317     E(BOND)=266.502    E(ANGL)=381.096    |
 | E(IMPR)=84.005     E(VDW )=19.708     E(CDIH)=25.086     E(NOE )=25.078     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1603.821        E(kin)=808.032       temperature=1007.733   |
 | Etotal =795.789    grad(E)=65.109     E(BOND)=268.415    E(ANGL)=352.724    |
 | E(IMPR)=87.785     E(VDW )=20.821     E(CDIH)=28.196     E(NOE )=37.848     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1611.265        E(kin)=762.860       temperature=951.397    |
 | Etotal =848.405    grad(E)=67.379     E(BOND)=274.863    E(ANGL)=418.245    |
 | E(IMPR)=95.296     E(VDW )=20.932     E(CDIH)=26.412     E(NOE )=12.657     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1608.425        E(kin)=779.833       temperature=972.564    |
 | Etotal =828.593    grad(E)=66.994     E(BOND)=272.108    E(ANGL)=387.258    |
 | E(IMPR)=100.360    E(VDW )=20.642     E(CDIH)=18.751     E(NOE )=29.474     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1611.882        E(kin)=792.966       temperature=988.944    |
 | Etotal =818.915    grad(E)=69.221     E(BOND)=291.756    E(ANGL)=372.782    |
 | E(IMPR)=82.689     E(VDW )=20.394     E(CDIH)=23.911     E(NOE )=27.384     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1602.643        E(kin)=797.724       temperature=994.877    |
 | Etotal =804.920    grad(E)=67.873     E(BOND)=286.936    E(ANGL)=366.288    |
 | E(IMPR)=77.581     E(VDW )=18.862     E(CDIH)=27.863     E(NOE )=27.389     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1602.983        E(kin)=777.631       temperature=969.818    |
 | Etotal =825.352    grad(E)=66.967     E(BOND)=261.627    E(ANGL)=398.792    |
 | E(IMPR)=96.492     E(VDW )=18.072     E(CDIH)=28.172     E(NOE )=22.198     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1593.851        E(kin)=826.688       temperature=1030.999   |
 | Etotal =767.163    grad(E)=65.365     E(BOND)=240.323    E(ANGL)=372.072    |
 | E(IMPR)=80.435     E(VDW )=18.355     E(CDIH)=27.130     E(NOE )=28.849     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1585.750        E(kin)=758.379       temperature=945.809    |
 | Etotal =827.370    grad(E)=69.067     E(BOND)=277.038    E(ANGL)=381.379    |
 | E(IMPR)=101.111    E(VDW )=17.576     E(CDIH)=26.435     E(NOE )=23.832     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1619.940        E(kin)=827.871       temperature=1032.475   |
 | Etotal =792.068    grad(E)=61.714     E(BOND)=256.720    E(ANGL)=366.715    |
 | E(IMPR)=104.677    E(VDW )=18.339     E(CDIH)=28.342     E(NOE )=17.275     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1594.629        E(kin)=799.839       temperature=997.515    |
 | Etotal =794.790    grad(E)=66.920     E(BOND)=253.448    E(ANGL)=377.161    |
 | E(IMPR)=101.154    E(VDW )=17.968     E(CDIH)=32.133     E(NOE )=12.927     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1592.111        E(kin)=828.725       temperature=1033.541   |
 | Etotal =763.385    grad(E)=63.956     E(BOND)=258.072    E(ANGL)=360.950    |
 | E(IMPR)=78.917     E(VDW )=18.430     E(CDIH)=32.433     E(NOE )=14.585     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1606.377        E(kin)=792.066       temperature=987.821    |
 | Etotal =814.311    grad(E)=65.022     E(BOND)=241.930    E(ANGL)=426.310    |
 | E(IMPR)=74.030     E(VDW )=18.462     E(CDIH)=37.416     E(NOE )=16.162     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1614.262        E(kin)=833.970       temperature=1040.081   |
 | Etotal =780.292    grad(E)=63.029     E(BOND)=261.834    E(ANGL)=373.018    |
 | E(IMPR)=73.191     E(VDW )=18.159     E(CDIH)=36.675     E(NOE )=17.415     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1599.861        E(kin)=787.654       temperature=982.318    |
 | Etotal =812.207    grad(E)=66.325     E(BOND)=288.685    E(ANGL)=390.238    |
 | E(IMPR)=60.134     E(VDW )=17.929     E(CDIH)=42.821     E(NOE )=12.400     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1605.569        E(kin)=798.589       temperature=995.956    |
 | Etotal =806.980    grad(E)=66.379     E(BOND)=292.129    E(ANGL)=346.990    |
 | E(IMPR)=89.953     E(VDW )=17.035     E(CDIH)=42.655     E(NOE )=18.218     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1609.121        E(kin)=848.149       temperature=1057.764   |
 | Etotal =760.972    grad(E)=61.123     E(BOND)=264.242    E(ANGL)=334.751    |
 | E(IMPR)=83.062     E(VDW )=16.808     E(CDIH)=45.945     E(NOE )=16.164     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1599.318        E(kin)=811.485       temperature=1012.039   |
 | Etotal =787.833    grad(E)=66.443     E(BOND)=264.321    E(ANGL)=374.029    |
 | E(IMPR)=62.936     E(VDW )=16.959     E(CDIH)=48.715     E(NOE )=20.873     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1615.610        E(kin)=816.382       temperature=1018.147   |
 | Etotal =799.228    grad(E)=63.716     E(BOND)=261.312    E(ANGL)=384.617    |
 | E(IMPR)=69.596     E(VDW )=17.778     E(CDIH)=51.421     E(NOE )=14.504     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1617.335        E(kin)=787.297       temperature=981.873    |
 | Etotal =830.038    grad(E)=66.604     E(BOND)=261.260    E(ANGL)=416.591    |
 | E(IMPR)=71.006     E(VDW )=19.405     E(CDIH)=46.502     E(NOE )=15.274     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1606.138        E(kin)=854.772       temperature=1066.024   |
 | Etotal =751.367    grad(E)=62.001     E(BOND)=232.539    E(ANGL)=383.628    |
 | E(IMPR)=60.805     E(VDW )=19.206     E(CDIH)=39.006     E(NOE )=16.183     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1604.322        E(kin)=785.734       temperature=979.923    |
 | Etotal =818.589    grad(E)=66.541     E(BOND)=251.673    E(ANGL)=409.966    |
 | E(IMPR)=75.938     E(VDW )=19.416     E(CDIH)=41.838     E(NOE )=19.758     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1615.263        E(kin)=738.059       temperature=920.467    |
 | Etotal =877.203    grad(E)=68.237     E(BOND)=291.203    E(ANGL)=416.641    |
 | E(IMPR)=96.000     E(VDW )=19.658     E(CDIH)=34.340     E(NOE )=19.362     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1614.875        E(kin)=807.515       temperature=1007.088   |
 | Etotal =807.360    grad(E)=67.170     E(BOND)=284.079    E(ANGL)=386.289    |
 | E(IMPR)=67.022     E(VDW )=21.254     E(CDIH)=33.848     E(NOE )=14.868     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1615.011        E(kin)=840.896       temperature=1048.719   |
 | Etotal =774.115    grad(E)=63.821     E(BOND)=251.316    E(ANGL)=360.906    |
 | E(IMPR)=78.002     E(VDW )=21.865     E(CDIH)=43.140     E(NOE )=18.886     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1631.593        E(kin)=796.282       temperature=993.079    |
 | Etotal =835.311    grad(E)=66.631     E(BOND)=268.187    E(ANGL)=415.784    |
 | E(IMPR)=63.919     E(VDW )=21.153     E(CDIH)=47.008     E(NOE )=19.259     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1642.510        E(kin)=824.641       temperature=1028.446   |
 | Etotal =817.869    grad(E)=70.244     E(BOND)=292.342    E(ANGL)=372.664    |
 | E(IMPR)=72.481     E(VDW )=23.042     E(CDIH)=38.884     E(NOE )=18.456     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1621.073        E(kin)=778.038       temperature=970.326    |
 | Etotal =843.035    grad(E)=68.875     E(BOND)=291.229    E(ANGL)=381.231    |
 | E(IMPR)=94.364     E(VDW )=23.081     E(CDIH)=35.200     E(NOE )=17.930     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1606.808        E(kin)=792.085       temperature=987.845    |
 | Etotal =814.723    grad(E)=66.362     E(BOND)=280.173    E(ANGL)=367.391    |
 | E(IMPR)=94.154     E(VDW )=21.039     E(CDIH)=33.804     E(NOE )=18.163     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1591.907        E(kin)=816.727       temperature=1018.576   |
 | Etotal =775.180    grad(E)=64.859     E(BOND)=252.452    E(ANGL)=352.011    |
 | E(IMPR)=94.867     E(VDW )=19.551     E(CDIH)=33.032     E(NOE )=23.268     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1620.392        E(kin)=723.261       temperature=902.011    |
 | Etotal =897.131    grad(E)=72.032     E(BOND)=289.732    E(ANGL)=430.622    |
 | E(IMPR)=95.208     E(VDW )=18.715     E(CDIH)=35.400     E(NOE )=27.453     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1631.805        E(kin)=824.449       temperature=1028.207   |
 | Etotal =807.356    grad(E)=67.697     E(BOND)=290.304    E(ANGL)=364.357    |
 | E(IMPR)=79.896     E(VDW )=18.171     E(CDIH)=37.624     E(NOE )=17.004     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1637.083        E(kin)=829.536       temperature=1034.551   |
 | Etotal =807.547    grad(E)=67.109     E(BOND)=289.032    E(ANGL)=358.501    |
 | E(IMPR)=78.558     E(VDW )=18.306     E(CDIH)=35.874     E(NOE )=27.277     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1613.848        E(kin)=795.177       temperature=991.701    |
 | Etotal =818.671    grad(E)=68.447     E(BOND)=295.236    E(ANGL)=374.686    |
 | E(IMPR)=80.234     E(VDW )=16.907     E(CDIH)=32.476     E(NOE )=19.132     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2815.135        E(kin)=839.051       temperature=1046.418   |
 | Etotal =1976.084   grad(E)=152.836    E(BOND)=262.731    E(ANGL)=885.148    |
 | E(IMPR)=766.757    E(VDW )=15.979     E(CDIH)=31.022     E(NOE )=14.446     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1800.179        E(kin)=863.463       temperature=1076.864   |
 | Etotal =936.716    grad(E)=98.159     E(BOND)=271.572    E(ANGL)=399.236    |
 | E(IMPR)=178.059    E(VDW )=17.536     E(CDIH)=46.064     E(NOE )=24.249     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1736.290        E(kin)=821.757       temperature=1024.850   |
 | Etotal =914.534    grad(E)=100.037    E(BOND)=264.645    E(ANGL)=448.217    |
 | E(IMPR)=128.299    E(VDW )=17.179     E(CDIH)=41.495     E(NOE )=14.699     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1730.872        E(kin)=755.668       temperature=942.428    |
 | Etotal =975.204    grad(E)=104.498    E(BOND)=281.543    E(ANGL)=442.284    |
 | E(IMPR)=167.200    E(VDW )=16.376     E(CDIH)=39.480     E(NOE )=28.321     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1723.502        E(kin)=810.974       temperature=1011.402   |
 | Etotal =912.528    grad(E)=102.759    E(BOND)=326.771    E(ANGL)=397.521    |
 | E(IMPR)=125.092    E(VDW )=15.276     E(CDIH)=29.824     E(NOE )=18.045     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1723.675        E(kin)=779.634       temperature=972.317    |
 | Etotal =944.041    grad(E)=104.704    E(BOND)=377.499    E(ANGL)=378.054    |
 | E(IMPR)=124.613    E(VDW )=16.044     E(CDIH)=33.733     E(NOE )=14.098     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1702.149        E(kin)=830.235       temperature=1035.423   |
 | Etotal =871.914    grad(E)=95.298     E(BOND)=264.410    E(ANGL)=394.565    |
 | E(IMPR)=141.237    E(VDW )=18.560     E(CDIH)=36.477     E(NOE )=16.664     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1739.592        E(kin)=820.193       temperature=1022.900   |
 | Etotal =919.398    grad(E)=101.874    E(BOND)=309.892    E(ANGL)=396.842    |
 | E(IMPR)=127.716    E(VDW )=20.016     E(CDIH)=41.190     E(NOE )=23.742     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1742.760        E(kin)=796.203       temperature=992.981    |
 | Etotal =946.557    grad(E)=100.696    E(BOND)=312.886    E(ANGL)=414.300    |
 | E(IMPR)=132.114    E(VDW )=21.136     E(CDIH)=41.072     E(NOE )=25.048     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1717.966        E(kin)=778.672       temperature=971.116    |
 | Etotal =939.294    grad(E)=100.742    E(BOND)=310.779    E(ANGL)=442.281    |
 | E(IMPR)=106.408    E(VDW )=19.927     E(CDIH)=35.827     E(NOE )=24.072     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1729.540        E(kin)=823.745       temperature=1027.329   |
 | Etotal =905.795    grad(E)=100.809    E(BOND)=320.166    E(ANGL)=404.886    |
 | E(IMPR)=113.153    E(VDW )=19.558     E(CDIH)=30.170     E(NOE )=17.862     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1751.117        E(kin)=831.506       temperature=1037.009   |
 | Etotal =919.611    grad(E)=104.766    E(BOND)=316.564    E(ANGL)=389.513    |
 | E(IMPR)=135.689    E(VDW )=18.465     E(CDIH)=43.387     E(NOE )=15.992     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1715.087        E(kin)=753.930       temperature=940.260    |
 | Etotal =961.157    grad(E)=101.834    E(BOND)=323.840    E(ANGL)=398.915    |
 | E(IMPR)=151.281    E(VDW )=18.536     E(CDIH)=32.705     E(NOE )=35.880     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1715.968        E(kin)=795.293       temperature=991.845    |
 | Etotal =920.675    grad(E)=103.224    E(BOND)=323.062    E(ANGL)=398.478    |
 | E(IMPR)=129.211    E(VDW )=18.693     E(CDIH)=34.873     E(NOE )=16.358     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1707.275        E(kin)=752.365       temperature=938.308    |
 | Etotal =954.911    grad(E)=106.031    E(BOND)=315.461    E(ANGL)=462.060    |
 | E(IMPR)=114.944    E(VDW )=16.905     E(CDIH)=28.429     E(NOE )=17.112     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1700.472        E(kin)=797.023       temperature=994.003    |
 | Etotal =903.450    grad(E)=100.530    E(BOND)=288.753    E(ANGL)=431.308    |
 | E(IMPR)=123.337    E(VDW )=15.943     E(CDIH)=29.012     E(NOE )=15.097     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1695.979        E(kin)=813.593       temperature=1014.668   |
 | Etotal =882.386    grad(E)=97.091     E(BOND)=291.667    E(ANGL)=427.447    |
 | E(IMPR)=99.759     E(VDW )=15.653     E(CDIH)=30.376     E(NOE )=17.484     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1744.432        E(kin)=749.455       temperature=934.679    |
 | Etotal =994.977    grad(E)=111.492    E(BOND)=326.716    E(ANGL)=459.501    |
 | E(IMPR)=133.666    E(VDW )=15.154     E(CDIH)=29.118     E(NOE )=30.821     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1725.666        E(kin)=772.622       temperature=963.571    |
 | Etotal =953.044    grad(E)=109.672    E(BOND)=335.034    E(ANGL)=419.684    |
 | E(IMPR)=126.258    E(VDW )=15.099     E(CDIH)=32.512     E(NOE )=24.457     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1727.739        E(kin)=798.217       temperature=995.492    |
 | Etotal =929.522    grad(E)=109.666    E(BOND)=296.199    E(ANGL)=432.971    |
 | E(IMPR)=135.002    E(VDW )=14.993     E(CDIH)=32.297     E(NOE )=18.060     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1708.649        E(kin)=802.243       temperature=1000.513   |
 | Etotal =906.406    grad(E)=103.300    E(BOND)=255.849    E(ANGL)=453.606    |
 | E(IMPR)=135.036    E(VDW )=12.974     E(CDIH)=26.295     E(NOE )=22.645     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1743.805        E(kin)=726.463       temperature=906.004    |
 | Etotal =1017.343   grad(E)=111.632    E(BOND)=339.589    E(ANGL)=509.954    |
 | E(IMPR)=114.893    E(VDW )=13.318     E(CDIH)=20.017     E(NOE )=19.570     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1711.427        E(kin)=787.177       temperature=981.723    |
 | Etotal =924.250    grad(E)=105.953    E(BOND)=313.103    E(ANGL)=420.251    |
 | E(IMPR)=119.348    E(VDW )=13.889     E(CDIH)=40.259     E(NOE )=17.400     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1697.993        E(kin)=832.026       temperature=1037.657   |
 | Etotal =865.966    grad(E)=97.169     E(BOND)=306.580    E(ANGL)=406.635    |
 | E(IMPR)=87.923     E(VDW )=14.893     E(CDIH)=27.212     E(NOE )=22.724     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1711.763        E(kin)=780.413       temperature=973.289    |
 | Etotal =931.349    grad(E)=107.142    E(BOND)=317.979    E(ANGL)=411.186    |
 | E(IMPR)=132.674    E(VDW )=14.089     E(CDIH)=25.716     E(NOE )=29.706     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1723.694        E(kin)=824.243       temperature=1027.950   |
 | Etotal =899.452    grad(E)=99.893     E(BOND)=321.656    E(ANGL)=400.700    |
 | E(IMPR)=115.437    E(VDW )=14.155     E(CDIH)=22.806     E(NOE )=24.697     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1720.767        E(kin)=768.660       temperature=958.630    |
 | Etotal =952.107    grad(E)=106.908    E(BOND)=309.265    E(ANGL)=442.346    |
 | E(IMPR)=143.312    E(VDW )=16.295     E(CDIH)=28.512     E(NOE )=12.378     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1726.906        E(kin)=809.449       temperature=1009.500   |
 | Etotal =917.457    grad(E)=106.123    E(BOND)=294.876    E(ANGL)=433.849    |
 | E(IMPR)=123.470    E(VDW )=16.906     E(CDIH)=29.116     E(NOE )=19.239     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1699.957        E(kin)=794.729       temperature=991.142    |
 | Etotal =905.228    grad(E)=102.592    E(BOND)=293.904    E(ANGL)=440.798    |
 | E(IMPR)=122.096    E(VDW )=15.325     E(CDIH)=22.926     E(NOE )=10.178     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1691.593        E(kin)=843.373       temperature=1051.808   |
 | Etotal =848.221    grad(E)=95.245     E(BOND)=289.836    E(ANGL)=402.527    |
 | E(IMPR)=91.804     E(VDW )=16.055     E(CDIH)=27.743     E(NOE )=20.256     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1701.638        E(kin)=841.082       temperature=1048.951   |
 | Etotal =860.556    grad(E)=98.272     E(BOND)=331.076    E(ANGL)=357.149    |
 | E(IMPR)=109.188    E(VDW )=17.676     E(CDIH)=29.834     E(NOE )=15.633     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1722.620        E(kin)=807.755       temperature=1007.388   |
 | Etotal =914.865    grad(E)=102.891    E(BOND)=288.548    E(ANGL)=458.446    |
 | E(IMPR)=95.680     E(VDW )=17.348     E(CDIH)=35.045     E(NOE )=19.799     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1723.816        E(kin)=804.069       temperature=1002.790   |
 | Etotal =919.747    grad(E)=107.339    E(BOND)=305.020    E(ANGL)=442.449    |
 | E(IMPR)=108.656    E(VDW )=16.603     E(CDIH)=35.768     E(NOE )=11.251     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1742.896        E(kin)=799.533       temperature=997.133    |
 | Etotal =943.363    grad(E)=107.295    E(BOND)=359.685    E(ANGL)=408.566    |
 | E(IMPR)=109.302    E(VDW )=17.153     E(CDIH)=37.755     E(NOE )=10.903     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1745.375        E(kin)=781.842       temperature=975.070    |
 | Etotal =963.534    grad(E)=103.955    E(BOND)=324.121    E(ANGL)=461.385    |
 | E(IMPR)=91.466     E(VDW )=18.701     E(CDIH)=41.900     E(NOE )=25.961     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1741.542        E(kin)=802.802       temperature=1001.210   |
 | Etotal =938.740    grad(E)=103.691    E(BOND)=312.143    E(ANGL)=470.817    |
 | E(IMPR)=91.561     E(VDW )=18.415     E(CDIH)=32.652     E(NOE )=13.151     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1743.088        E(kin)=793.851       temperature=990.047    |
 | Etotal =949.238    grad(E)=106.329    E(BOND)=304.664    E(ANGL)=466.360    |
 | E(IMPR)=100.066    E(VDW )=18.155     E(CDIH)=31.980     E(NOE )=28.013     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1737.658        E(kin)=804.572       temperature=1003.417   |
 | Etotal =933.086    grad(E)=104.260    E(BOND)=307.520    E(ANGL)=448.262    |
 | E(IMPR)=107.923    E(VDW )=17.150     E(CDIH)=28.338     E(NOE )=23.893     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1722.637        E(kin)=848.879       temperature=1058.675   |
 | Etotal =873.759    grad(E)=100.072    E(BOND)=288.999    E(ANGL)=407.186    |
 | E(IMPR)=109.625    E(VDW )=16.627     E(CDIH)=30.115     E(NOE )=21.206     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1706.520        E(kin)=868.392       temperature=1083.010   |
 | Etotal =838.128    grad(E)=100.439    E(BOND)=299.159    E(ANGL)=364.243    |
 | E(IMPR)=108.211    E(VDW )=16.663     E(CDIH)=23.370     E(NOE )=26.482     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1726.803        E(kin)=795.953       temperature=992.668    |
 | Etotal =930.850    grad(E)=103.885    E(BOND)=329.205    E(ANGL)=445.191    |
 | E(IMPR)=104.306    E(VDW )=17.793     E(CDIH)=18.984     E(NOE )=15.370     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1729.908        E(kin)=744.289       temperature=928.236    |
 | Etotal =985.619    grad(E)=106.159    E(BOND)=320.930    E(ANGL)=472.914    |
 | E(IMPR)=126.502    E(VDW )=16.464     E(CDIH)=25.362     E(NOE )=23.446     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1737.611        E(kin)=797.168       temperature=994.184    |
 | Etotal =940.442    grad(E)=104.413    E(BOND)=342.546    E(ANGL)=413.793    |
 | E(IMPR)=117.750    E(VDW )=17.919     E(CDIH)=28.422     E(NOE )=20.013     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1733.161        E(kin)=812.522       temperature=1013.333   |
 | Etotal =920.639    grad(E)=102.821    E(BOND)=333.822    E(ANGL)=416.415    |
 | E(IMPR)=108.284    E(VDW )=16.205     E(CDIH)=25.034     E(NOE )=20.878     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1704.425        E(kin)=744.080       temperature=927.976    |
 | Etotal =960.345    grad(E)=105.000    E(BOND)=347.311    E(ANGL)=426.494    |
 | E(IMPR)=125.214    E(VDW )=16.040     E(CDIH)=23.721     E(NOE )=21.564     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1713.596        E(kin)=794.568       temperature=990.941    |
 | Etotal =919.028    grad(E)=104.999    E(BOND)=288.218    E(ANGL)=437.862    |
 | E(IMPR)=124.548    E(VDW )=15.745     E(CDIH)=29.454     E(NOE )=23.201     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1734.535        E(kin)=791.749       temperature=987.426    |
 | Etotal =942.786    grad(E)=106.948    E(BOND)=295.043    E(ANGL)=449.960    |
 | E(IMPR)=129.809    E(VDW )=17.222     E(CDIH)=34.865     E(NOE )=15.886     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1733.006        E(kin)=768.022       temperature=957.835    |
 | Etotal =964.983    grad(E)=106.852    E(BOND)=308.328    E(ANGL)=487.971    |
 | E(IMPR)=111.388    E(VDW )=16.533     E(CDIH)=31.072     E(NOE )=9.691      |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1718.973        E(kin)=793.637       temperature=989.781    |
 | Etotal =925.336    grad(E)=102.433    E(BOND)=296.863    E(ANGL)=446.485    |
 | E(IMPR)=117.442    E(VDW )=17.361     E(CDIH)=33.489     E(NOE )=13.695     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1743.657        E(kin)=799.005       temperature=996.475    |
 | Etotal =944.652    grad(E)=108.288    E(BOND)=360.973    E(ANGL)=413.716    |
 | E(IMPR)=100.189    E(VDW )=17.469     E(CDIH)=32.393     E(NOE )=19.912     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1733.138        E(kin)=824.098       temperature=1027.769   |
 | Etotal =909.040    grad(E)=105.266    E(BOND)=345.653    E(ANGL)=389.808    |
 | E(IMPR)=112.124    E(VDW )=17.636     E(CDIH)=27.910     E(NOE )=15.909     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1743.785        E(kin)=771.130       temperature=961.710    |
 | Etotal =972.655    grad(E)=108.585    E(BOND)=313.501    E(ANGL)=455.185    |
 | E(IMPR)=136.974    E(VDW )=18.429     E(CDIH)=33.520     E(NOE )=15.047     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1726.708        E(kin)=777.094       temperature=969.149    |
 | Etotal =949.613    grad(E)=108.037    E(BOND)=322.115    E(ANGL)=439.031    |
 | E(IMPR)=122.650    E(VDW )=20.523     E(CDIH)=29.727     E(NOE )=15.568     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1718.222        E(kin)=827.986       temperature=1032.619   |
 | Etotal =890.235    grad(E)=102.301    E(BOND)=305.315    E(ANGL)=409.851    |
 | E(IMPR)=111.484    E(VDW )=19.884     E(CDIH)=27.551     E(NOE )=16.150     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1731.239        E(kin)=830.844       temperature=1036.182   |
 | Etotal =900.395    grad(E)=106.736    E(BOND)=309.603    E(ANGL)=410.774    |
 | E(IMPR)=111.861    E(VDW )=18.638     E(CDIH)=30.279     E(NOE )=19.240     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1717.085        E(kin)=759.134       temperature=946.749    |
 | Etotal =957.951    grad(E)=105.057    E(BOND)=294.411    E(ANGL)=463.975    |
 | E(IMPR)=126.665    E(VDW )=17.630     E(CDIH)=29.925     E(NOE )=25.344     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1724.432        E(kin)=796.482       temperature=993.328    |
 | Etotal =927.949    grad(E)=104.390    E(BOND)=328.344    E(ANGL)=420.471    |
 | E(IMPR)=109.609    E(VDW )=16.502     E(CDIH)=34.603     E(NOE )=18.421     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1717.107        E(kin)=830.634       temperature=1035.921   |
 | Etotal =886.473    grad(E)=102.600    E(BOND)=305.605    E(ANGL)=398.619    |
 | E(IMPR)=126.884    E(VDW )=15.693     E(CDIH)=28.620     E(NOE )=11.052     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1699.700        E(kin)=777.065       temperature=969.112    |
 | Etotal =922.635    grad(E)=103.880    E(BOND)=307.849    E(ANGL)=410.370    |
 | E(IMPR)=143.964    E(VDW )=15.646     E(CDIH)=26.256     E(NOE )=18.549     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1705.568        E(kin)=804.309       temperature=1003.090   |
 | Etotal =901.259    grad(E)=104.433    E(BOND)=315.734    E(ANGL)=408.967    |
 | E(IMPR)=120.099    E(VDW )=15.151     E(CDIH)=29.452     E(NOE )=11.855     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1707.871        E(kin)=833.313       temperature=1039.262   |
 | Etotal =874.558    grad(E)=101.704    E(BOND)=269.126    E(ANGL)=404.415    |
 | E(IMPR)=142.448    E(VDW )=14.467     E(CDIH)=26.958     E(NOE )=17.144     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1727.272        E(kin)=826.598       temperature=1030.888   |
 | Etotal =900.673    grad(E)=107.224    E(BOND)=302.258    E(ANGL)=410.586    |
 | E(IMPR)=125.291    E(VDW )=13.467     E(CDIH)=29.417     E(NOE )=19.654     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1726.128        E(kin)=783.728       temperature=977.422    |
 | Etotal =942.400    grad(E)=106.059    E(BOND)=340.320    E(ANGL)=403.488    |
 | E(IMPR)=142.152    E(VDW )=13.981     E(CDIH)=26.157     E(NOE )=16.303     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1719.784        E(kin)=771.453       temperature=962.113    |
 | Etotal =948.331    grad(E)=108.692    E(BOND)=275.725    E(ANGL)=460.043    |
 | E(IMPR)=153.677    E(VDW )=13.926     E(CDIH)=26.199     E(NOE )=18.759     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1697.816        E(kin)=817.067       temperature=1019.001   |
 | Etotal =880.749    grad(E)=102.886    E(BOND)=287.432    E(ANGL)=413.877    |
 | E(IMPR)=126.251    E(VDW )=14.530     E(CDIH)=23.925     E(NOE )=14.734     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1727.855        E(kin)=795.797       temperature=992.474    |
 | Etotal =932.058    grad(E)=105.832    E(BOND)=309.903    E(ANGL)=446.920    |
 | E(IMPR)=118.490    E(VDW )=14.748     E(CDIH)=28.447     E(NOE )=13.551     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1708.925        E(kin)=820.113       temperature=1022.800   |
 | Etotal =888.812    grad(E)=103.007    E(BOND)=281.543    E(ANGL)=393.880    |
 | E(IMPR)=148.912    E(VDW )=15.502     E(CDIH)=28.549     E(NOE )=20.426     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1709.935        E(kin)=803.806       temperature=1002.463   |
 | Etotal =906.129    grad(E)=101.863    E(BOND)=274.185    E(ANGL)=438.638    |
 | E(IMPR)=138.824    E(VDW )=15.754     E(CDIH)=23.756     E(NOE )=14.971     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1706.575        E(kin)=783.475       temperature=977.107    |
 | Etotal =923.100    grad(E)=104.615    E(BOND)=312.518    E(ANGL)=433.633    |
 | E(IMPR)=126.849    E(VDW )=15.990     E(CDIH)=24.564     E(NOE )=9.546      |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1691.791        E(kin)=805.036       temperature=1003.997   |
 | Etotal =886.755    grad(E)=98.561     E(BOND)=296.847    E(ANGL)=405.577    |
 | E(IMPR)=114.011    E(VDW )=17.464     E(CDIH)=35.814     E(NOE )=17.042     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1724.522        E(kin)=806.029       temperature=1005.235   |
 | Etotal =918.494    grad(E)=105.132    E(BOND)=296.659    E(ANGL)=432.036    |
 | E(IMPR)=121.008    E(VDW )=16.989     E(CDIH)=37.061     E(NOE )=14.740     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1729.591        E(kin)=746.856       temperature=931.438    |
 | Etotal =982.735    grad(E)=104.147    E(BOND)=360.732    E(ANGL)=461.177    |
 | E(IMPR)=97.935     E(VDW )=16.919     E(CDIH)=33.746     E(NOE )=12.227     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1722.617        E(kin)=769.402       temperature=959.555    |
 | Etotal =953.216    grad(E)=107.993    E(BOND)=307.808    E(ANGL)=440.821    |
 | E(IMPR)=137.970    E(VDW )=17.285     E(CDIH)=28.786     E(NOE )=20.545     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1708.547        E(kin)=780.788       temperature=973.756    |
 | Etotal =927.759    grad(E)=101.503    E(BOND)=337.563    E(ANGL)=401.492    |
 | E(IMPR)=116.359    E(VDW )=17.551     E(CDIH)=32.393     E(NOE )=22.401     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1725.498        E(kin)=767.952       temperature=957.747    |
 | Etotal =957.546    grad(E)=106.689    E(BOND)=329.418    E(ANGL)=465.812    |
 | E(IMPR)=110.615    E(VDW )=16.204     E(CDIH)=28.383     E(NOE )=7.114      |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1735.788        E(kin)=779.800       temperature=972.524    |
 | Etotal =955.987    grad(E)=111.233    E(BOND)=343.873    E(ANGL)=402.803    |
 | E(IMPR)=140.491    E(VDW )=15.365     E(CDIH)=30.461     E(NOE )=22.994     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1725.047        E(kin)=826.726       temperature=1031.048   |
 | Etotal =898.320    grad(E)=102.598    E(BOND)=279.365    E(ANGL)=429.595    |
 | E(IMPR)=120.762    E(VDW )=16.121     E(CDIH)=31.368     E(NOE )=21.110     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1718.272        E(kin)=784.609       temperature=978.521    |
 | Etotal =933.662    grad(E)=105.208    E(BOND)=352.866    E(ANGL)=418.745    |
 | E(IMPR)=97.400     E(VDW )=15.359     E(CDIH)=36.620     E(NOE )=12.673     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1729.403        E(kin)=819.871       temperature=1022.498   |
 | Etotal =909.532    grad(E)=107.666    E(BOND)=320.972    E(ANGL)=419.750    |
 | E(IMPR)=111.575    E(VDW )=15.142     E(CDIH)=32.504     E(NOE )=9.590      |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1702.098        E(kin)=772.177       temperature=963.016    |
 | Etotal =929.922    grad(E)=100.680    E(BOND)=354.558    E(ANGL)=405.446    |
 | E(IMPR)=102.982    E(VDW )=16.007     E(CDIH)=32.212     E(NOE )=18.718     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1701.077        E(kin)=835.340       temperature=1041.790   |
 | Etotal =865.737    grad(E)=98.463     E(BOND)=295.492    E(ANGL)=416.658    |
 | E(IMPR)=84.108     E(VDW )=15.316     E(CDIH)=36.222     E(NOE )=17.940     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1712.505        E(kin)=801.916       temperature=1000.106   |
 | Etotal =910.588    grad(E)=100.863    E(BOND)=298.404    E(ANGL)=424.827    |
 | E(IMPR)=110.241    E(VDW )=14.952     E(CDIH)=32.499     E(NOE )=29.666     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1717.668        E(kin)=818.921       temperature=1021.313   |
 | Etotal =898.747    grad(E)=98.746     E(BOND)=326.004    E(ANGL)=405.739    |
 | E(IMPR)=101.725    E(VDW )=13.918     E(CDIH)=33.922     E(NOE )=17.438     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1696.581        E(kin)=782.273       temperature=975.608    |
 | Etotal =914.307    grad(E)=101.865    E(BOND)=334.340    E(ANGL)=406.716    |
 | E(IMPR)=111.210    E(VDW )=13.718     E(CDIH)=28.293     E(NOE )=20.030     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1708.994        E(kin)=811.790       temperature=1012.420   |
 | Etotal =897.203    grad(E)=101.996    E(BOND)=315.586    E(ANGL)=394.648    |
 | E(IMPR)=124.765    E(VDW )=13.978     E(CDIH)=24.057     E(NOE )=24.170     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1711.847        E(kin)=799.095       temperature=996.587    |
 | Etotal =912.752    grad(E)=100.225    E(BOND)=333.109    E(ANGL)=422.578    |
 | E(IMPR)=94.758     E(VDW )=14.017     E(CDIH)=29.787     E(NOE )=18.503     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1718.667        E(kin)=807.886       temperature=1007.551   |
 | Etotal =910.781    grad(E)=101.872    E(BOND)=276.093    E(ANGL)=450.266    |
 | E(IMPR)=115.935    E(VDW )=14.670     E(CDIH)=27.510     E(NOE )=26.308     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1711.127        E(kin)=838.238       temperature=1045.404   |
 | Etotal =872.889    grad(E)=102.729    E(BOND)=270.148    E(ANGL)=427.919    |
 | E(IMPR)=104.569    E(VDW )=14.030     E(CDIH)=28.627     E(NOE )=27.596     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1712.081        E(kin)=807.533       temperature=1007.110   |
 | Etotal =904.548    grad(E)=104.941    E(BOND)=296.623    E(ANGL)=410.880    |
 | E(IMPR)=137.295    E(VDW )=14.343     E(CDIH)=25.782     E(NOE )=19.623     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1722.860        E(kin)=772.120       temperature=962.945    |
 | Etotal =950.740    grad(E)=105.136    E(BOND)=314.061    E(ANGL)=484.047    |
 | E(IMPR)=87.161     E(VDW )=14.306     E(CDIH)=34.346     E(NOE )=16.819     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1743.894        E(kin)=796.966       temperature=993.932    |
 | Etotal =946.929    grad(E)=104.342    E(BOND)=312.091    E(ANGL)=465.786    |
 | E(IMPR)=104.433    E(VDW )=14.565     E(CDIH)=34.639     E(NOE )=15.415     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1709.691        E(kin)=816.190       temperature=1017.908   |
 | Etotal =893.500    grad(E)=102.730    E(BOND)=272.776    E(ANGL)=447.597    |
 | E(IMPR)=107.835    E(VDW )=14.491     E(CDIH)=26.651     E(NOE )=24.150     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1709.636        E(kin)=842.473       temperature=1050.686   |
 | Etotal =867.162    grad(E)=102.742    E(BOND)=295.455    E(ANGL)=383.470    |
 | E(IMPR)=124.494    E(VDW )=14.882     E(CDIH)=31.789     E(NOE )=17.072     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1721.185        E(kin)=770.216       temperature=960.571    |
 | Etotal =950.969    grad(E)=106.293    E(BOND)=357.036    E(ANGL)=413.855    |
 | E(IMPR)=115.415    E(VDW )=16.130     E(CDIH)=28.083     E(NOE )=20.448     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1721.001        E(kin)=793.061       temperature=989.062    |
 | Etotal =927.940    grad(E)=102.187    E(BOND)=340.059    E(ANGL)=388.851    |
 | E(IMPR)=118.714    E(VDW )=17.794     E(CDIH)=32.271     E(NOE )=30.251     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1737.359        E(kin)=749.240       temperature=934.411    |
 | Etotal =988.118    grad(E)=104.886    E(BOND)=353.628    E(ANGL)=433.068    |
 | E(IMPR)=122.828    E(VDW )=18.829     E(CDIH)=30.680     E(NOE )=29.087     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1730.597        E(kin)=840.559       temperature=1048.299   |
 | Etotal =890.038    grad(E)=98.940     E(BOND)=292.114    E(ANGL)=426.924    |
 | E(IMPR)=97.838     E(VDW )=16.888     E(CDIH)=31.163     E(NOE )=25.112     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1707.372        E(kin)=855.824       temperature=1067.337   |
 | Etotal =851.548    grad(E)=94.036     E(BOND)=279.837    E(ANGL)=414.347    |
 | E(IMPR)=94.025     E(VDW )=16.819     E(CDIH)=30.975     E(NOE )=15.544     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1693.170        E(kin)=753.487       temperature=939.707    |
 | Etotal =939.683    grad(E)=103.671    E(BOND)=375.145    E(ANGL)=393.919    |
 | E(IMPR)=106.584    E(VDW )=17.451     E(CDIH)=31.659     E(NOE )=14.925     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1702.237        E(kin)=818.397       temperature=1020.660   |
 | Etotal =883.840    grad(E)=101.530    E(BOND)=304.425    E(ANGL)=394.815    |
 | E(IMPR)=113.095    E(VDW )=15.642     E(CDIH)=27.432     E(NOE )=28.431     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1708.428        E(kin)=758.442       temperature=945.887    |
 | Etotal =949.986    grad(E)=104.098    E(BOND)=301.157    E(ANGL)=485.060    |
 | E(IMPR)=103.624    E(VDW )=14.196     E(CDIH)=28.357     E(NOE )=17.593     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1705.423        E(kin)=820.274       temperature=1023.000   |
 | Etotal =885.149    grad(E)=102.320    E(BOND)=288.515    E(ANGL)=409.804    |
 | E(IMPR)=122.070    E(VDW )=14.245     E(CDIH)=36.737     E(NOE )=13.778     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1689.053        E(kin)=841.110       temperature=1048.986   |
 | Etotal =847.942    grad(E)=99.489     E(BOND)=297.789    E(ANGL)=390.599    |
 | E(IMPR)=96.686     E(VDW )=14.308     E(CDIH)=27.520     E(NOE )=21.041     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1704.300        E(kin)=795.761       temperature=992.429    |
 | Etotal =908.539    grad(E)=104.196    E(BOND)=273.083    E(ANGL)=453.695    |
 | E(IMPR)=119.385    E(VDW )=14.362     E(CDIH)=29.261     E(NOE )=18.752     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1739.653        E(kin)=810.859       temperature=1011.259   |
 | Etotal =928.794    grad(E)=107.981    E(BOND)=300.763    E(ANGL)=439.108    |
 | E(IMPR)=122.002    E(VDW )=14.303     E(CDIH)=28.289     E(NOE )=24.330     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1707.227        E(kin)=759.949       temperature=947.767    |
 | Etotal =947.278    grad(E)=106.941    E(BOND)=358.700    E(ANGL)=415.647    |
 | E(IMPR)=109.511    E(VDW )=13.845     E(CDIH)=27.037     E(NOE )=22.538     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1685.887        E(kin)=783.165       temperature=976.720    |
 | Etotal =902.723    grad(E)=102.535    E(BOND)=321.138    E(ANGL)=421.916    |
 | E(IMPR)=101.258    E(VDW )=14.351     E(CDIH)=29.870     E(NOE )=14.190     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1728.607        E(kin)=764.423       temperature=953.346    |
 | Etotal =964.184    grad(E)=112.273    E(BOND)=319.121    E(ANGL)=451.115    |
 | E(IMPR)=130.033    E(VDW )=14.882     E(CDIH)=32.351     E(NOE )=16.682     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1722.269        E(kin)=751.749       temperature=937.539    |
 | Etotal =970.520    grad(E)=111.277    E(BOND)=345.635    E(ANGL)=430.090    |
 | E(IMPR)=122.978    E(VDW )=14.933     E(CDIH)=36.140     E(NOE )=20.744     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1703.134        E(kin)=793.036       temperature=989.031    |
 | Etotal =910.098    grad(E)=105.023    E(BOND)=336.845    E(ANGL)=380.709    |
 | E(IMPR)=123.897    E(VDW )=16.222     E(CDIH)=34.407     E(NOE )=18.018     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1717.741        E(kin)=799.766       temperature=997.424    |
 | Etotal =917.975    grad(E)=107.156    E(BOND)=304.777    E(ANGL)=415.903    |
 | E(IMPR)=130.991    E(VDW )=16.520     E(CDIH)=32.029     E(NOE )=17.755     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1717.549        E(kin)=799.199       temperature=996.717    |
 | Etotal =918.350    grad(E)=106.229    E(BOND)=302.138    E(ANGL)=423.466    |
 | E(IMPR)=130.867    E(VDW )=16.510     E(CDIH)=32.517     E(NOE )=12.852     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1713.497        E(kin)=789.615       temperature=984.764    |
 | Etotal =923.882    grad(E)=103.043    E(BOND)=344.640    E(ANGL)=389.240    |
 | E(IMPR)=120.721    E(VDW )=15.791     E(CDIH)=34.467     E(NOE )=19.024     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1703.113        E(kin)=800.156       temperature=997.910    |
 | Etotal =902.957    grad(E)=104.584    E(BOND)=291.169    E(ANGL)=447.413    |
 | E(IMPR)=95.452     E(VDW )=14.733     E(CDIH)=34.563     E(NOE )=19.627     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1733.199        E(kin)=775.299       temperature=966.910    |
 | Etotal =957.899    grad(E)=108.373    E(BOND)=341.596    E(ANGL)=437.684    |
 | E(IMPR)=105.994    E(VDW )=14.755     E(CDIH)=36.780     E(NOE )=21.091     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1711.245        E(kin)=833.902       temperature=1039.996   |
 | Etotal =877.343    grad(E)=97.699     E(BOND)=294.492    E(ANGL)=392.466    |
 | E(IMPR)=120.081    E(VDW )=15.177     E(CDIH)=34.101     E(NOE )=21.026     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1713.924        E(kin)=793.014       temperature=989.003    |
 | Etotal =920.910    grad(E)=99.559     E(BOND)=302.978    E(ANGL)=442.222    |
 | E(IMPR)=99.615     E(VDW )=17.309     E(CDIH)=30.162     E(NOE )=28.624     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1694.481        E(kin)=813.862       temperature=1015.004   |
 | Etotal =880.618    grad(E)=97.791     E(BOND)=291.684    E(ANGL)=419.967    |
 | E(IMPR)=94.464     E(VDW )=17.502     E(CDIH)=37.164     E(NOE )=19.836     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1739.114        E(kin)=724.241       temperature=903.233    |
 | Etotal =1014.873   grad(E)=109.681    E(BOND)=352.305    E(ANGL)=475.610    |
 | E(IMPR)=109.480    E(VDW )=18.678     E(CDIH)=39.627     E(NOE )=19.173     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1721.699        E(kin)=782.942       temperature=976.442    |
 | Etotal =938.757    grad(E)=101.393    E(BOND)=356.996    E(ANGL)=410.629    |
 | E(IMPR)=99.843     E(VDW )=18.482     E(CDIH)=33.154     E(NOE )=19.654     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1730.152        E(kin)=859.740       temperature=1072.220   |
 | Etotal =870.412    grad(E)=100.448    E(BOND)=292.709    E(ANGL)=407.191    |
 | E(IMPR)=99.737     E(VDW )=18.139     E(CDIH)=30.942     E(NOE )=21.693     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1709.441        E(kin)=819.772       temperature=1022.375   |
 | Etotal =889.669    grad(E)=99.984     E(BOND)=284.347    E(ANGL)=414.492    |
 | E(IMPR)=125.346    E(VDW )=17.028     E(CDIH)=28.921     E(NOE )=19.535     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1711.769        E(kin)=815.090       temperature=1016.535   |
 | Etotal =896.679    grad(E)=102.679    E(BOND)=319.132    E(ANGL)=381.127    |
 | E(IMPR)=121.775    E(VDW )=15.818     E(CDIH)=32.150     E(NOE )=26.677     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1724.447        E(kin)=818.342       temperature=1020.591   |
 | Etotal =906.104    grad(E)=99.164     E(BOND)=327.943    E(ANGL)=408.482    |
 | E(IMPR)=97.447     E(VDW )=16.334     E(CDIH)=40.565     E(NOE )=15.332     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1718.375        E(kin)=814.577       temperature=1015.895   |
 | Etotal =903.798    grad(E)=99.726     E(BOND)=287.888    E(ANGL)=419.369    |
 | E(IMPR)=119.618    E(VDW )=15.057     E(CDIH)=32.861     E(NOE )=29.005     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1732.116        E(kin)=786.731       temperature=981.167    |
 | Etotal =945.385    grad(E)=105.018    E(BOND)=310.886    E(ANGL)=446.307    |
 | E(IMPR)=113.065    E(VDW )=14.922     E(CDIH)=34.025     E(NOE )=26.181     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1732.295        E(kin)=825.589       temperature=1029.628   |
 | Etotal =906.706    grad(E)=96.587     E(BOND)=272.368    E(ANGL)=448.668    |
 | E(IMPR)=111.524    E(VDW )=14.194     E(CDIH)=35.612     E(NOE )=24.340     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1739.327        E(kin)=783.243       temperature=976.817    |
 | Etotal =956.085    grad(E)=108.929    E(BOND)=337.847    E(ANGL)=409.157    |
 | E(IMPR)=134.479    E(VDW )=13.475     E(CDIH)=37.391     E(NOE )=23.736     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1736.545        E(kin)=820.757       temperature=1023.603   |
 | Etotal =915.788    grad(E)=102.374    E(BOND)=307.481    E(ANGL)=415.845    |
 | E(IMPR)=119.817    E(VDW )=14.210     E(CDIH)=40.130     E(NOE )=18.305     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1722.990        E(kin)=820.189       temperature=1022.894   |
 | Etotal =902.801    grad(E)=104.536    E(BOND)=313.411    E(ANGL)=400.824    |
 | E(IMPR)=119.553    E(VDW )=14.342     E(CDIH)=38.706     E(NOE )=15.965     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1718.019        E(kin)=807.077       temperature=1006.541   |
 | Etotal =910.942    grad(E)=102.323    E(BOND)=268.746    E(ANGL)=458.400    |
 | E(IMPR)=119.391    E(VDW )=14.807     E(CDIH)=34.476     E(NOE )=15.121     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1735.981        E(kin)=816.576       temperature=1018.388   |
 | Etotal =919.405    grad(E)=103.372    E(BOND)=310.760    E(ANGL)=424.782    |
 | E(IMPR)=105.222    E(VDW )=15.655     E(CDIH)=41.147     E(NOE )=21.840     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1715.274        E(kin)=820.099       temperature=1022.782   |
 | Etotal =895.175    grad(E)=101.740    E(BOND)=283.067    E(ANGL)=435.032    |
 | E(IMPR)=100.923    E(VDW )=15.060     E(CDIH)=43.151     E(NOE )=17.942     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1748.067        E(kin)=786.669       temperature=981.090    |
 | Etotal =961.399    grad(E)=108.522    E(BOND)=336.318    E(ANGL)=418.135    |
 | E(IMPR)=134.477    E(VDW )=14.311     E(CDIH)=35.770     E(NOE )=22.388     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2883.865        E(kin)=822.243       temperature=1025.456   |
 | Etotal =2061.622   grad(E)=121.970    E(BOND)=269.977    E(ANGL)=435.640    |
 | E(IMPR)=129.433    E(VDW )=9.065      E(CDIH)=1191.007   E(NOE )=26.500     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1634.838        E(kin)=766.364       temperature=955.767    |
 | Etotal =868.474    grad(E)=78.124     E(BOND)=213.554    E(ANGL)=368.690    |
 | E(IMPR)=102.728    E(VDW )=12.738     E(CDIH)=64.360     E(NOE )=106.404    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00607     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1639.223        E(kin)=766.364       temperature=955.767    |
 | Etotal =872.859    grad(E)=78.126     E(BOND)=213.554    E(ANGL)=368.690    |
 | E(IMPR)=102.728    E(VDW )=17.124     E(CDIH)=64.360     E(NOE )=106.404    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1523.629        E(kin)=698.840       temperature=871.555    |
 | Etotal =824.789    grad(E)=80.186     E(BOND)=226.922    E(ANGL)=390.462    |
 | E(IMPR)=63.592     E(VDW )=21.015     E(CDIH)=67.500     E(NOE )=55.297     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968394     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1530.986        E(kin)=698.840       temperature=871.555    |
 | Etotal =832.146    grad(E)=80.186     E(BOND)=226.922    E(ANGL)=390.462    |
 | E(IMPR)=63.592     E(VDW )=28.372     E(CDIH)=67.500     E(NOE )=55.297     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1431.195        E(kin)=709.685       temperature=885.080    |
 | Etotal =721.510    grad(E)=75.912     E(BOND)=191.143    E(ANGL)=307.695    |
 | E(IMPR)=94.068     E(VDW )=15.257     E(CDIH)=22.617     E(NOE )=90.729     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04127     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1436.060        E(kin)=709.685       temperature=885.080    |
 | Etotal =726.374    grad(E)=75.916     E(BOND)=191.143    E(ANGL)=307.695    |
 | E(IMPR)=94.068     E(VDW )=20.121     E(CDIH)=22.617     E(NOE )=90.729     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1358.999        E(kin)=617.466       temperature=770.069    |
 | Etotal =741.533    grad(E)=78.861     E(BOND)=200.046    E(ANGL)=340.699    |
 | E(IMPR)=80.672     E(VDW )=15.900     E(CDIH)=30.516     E(NOE )=73.702     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.962586     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1363.886        E(kin)=617.466       temperature=770.069    |
 | Etotal =746.420    grad(E)=78.870     E(BOND)=200.046    E(ANGL)=340.699    |
 | E(IMPR)=80.672     E(VDW )=20.787     E(CDIH)=30.516     E(NOE )=73.702     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1300.746        E(kin)=636.359       temperature=793.631    |
 | Etotal =664.387    grad(E)=81.574     E(BOND)=199.664    E(ANGL)=276.706    |
 | E(IMPR)=67.944     E(VDW )=33.273     E(CDIH)=55.140     E(NOE )=31.659     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05818     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1311.804        E(kin)=636.359       temperature=793.631    |
 | Etotal =675.445    grad(E)=81.574     E(BOND)=199.664    E(ANGL)=276.706    |
 | E(IMPR)=67.944     E(VDW )=44.331     E(CDIH)=55.140     E(NOE )=31.659     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1236.556        E(kin)=561.525       temperature=700.303    |
 | Etotal =675.031    grad(E)=79.077     E(BOND)=185.889    E(ANGL)=302.195    |
 | E(IMPR)=78.356     E(VDW )=29.782     E(CDIH)=33.579     E(NOE )=45.228     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00043     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1245.839        E(kin)=561.525       temperature=700.303    |
 | Etotal =684.314    grad(E)=79.087     E(BOND)=185.889    E(ANGL)=302.195    |
 | E(IMPR)=78.356     E(VDW )=39.066     E(CDIH)=33.579     E(NOE )=45.228     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1185.748        E(kin)=531.990       temperature=663.468    |
 | Etotal =653.758    grad(E)=79.556     E(BOND)=158.954    E(ANGL)=289.946    |
 | E(IMPR)=67.796     E(VDW )=39.820     E(CDIH)=32.488     E(NOE )=64.753     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02072     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1198.268        E(kin)=531.990       temperature=663.468    |
 | Etotal =666.278    grad(E)=79.552     E(BOND)=158.954    E(ANGL)=289.946    |
 | E(IMPR)=67.796     E(VDW )=52.341     E(CDIH)=32.488     E(NOE )=64.753     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1097.750        E(kin)=502.612       temperature=626.830    |
 | Etotal =595.138    grad(E)=72.405     E(BOND)=151.536    E(ANGL)=246.370    |
 | E(IMPR)=72.249     E(VDW )=27.929     E(CDIH)=30.580     E(NOE )=66.475     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04472     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1105.388        E(kin)=502.612       temperature=626.830    |
 | Etotal =602.776    grad(E)=72.398     E(BOND)=151.536    E(ANGL)=246.370    |
 | E(IMPR)=72.249     E(VDW )=35.567     E(CDIH)=30.580     E(NOE )=66.475     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=981.719         E(kin)=438.213       temperature=546.515    |
 | Etotal =543.506    grad(E)=72.354     E(BOND)=153.393    E(ANGL)=214.923    |
 | E(IMPR)=54.079     E(VDW )=27.146     E(CDIH)=11.713     E(NOE )=82.253     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993664     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=988.264         E(kin)=438.213       temperature=546.515    |
 | Etotal =550.051    grad(E)=72.349     E(BOND)=153.393    E(ANGL)=214.923    |
 | E(IMPR)=54.079     E(VDW )=33.691     E(CDIH)=11.713     E(NOE )=82.253     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=925.494         E(kin)=410.617       temperature=512.099    |
 | Etotal =514.877    grad(E)=69.354     E(BOND)=132.689    E(ANGL)=204.344    |
 | E(IMPR)=65.157     E(VDW )=34.275     E(CDIH)=28.031     E(NOE )=50.381     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02420     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=933.748         E(kin)=410.617       temperature=512.099    |
 | Etotal =523.131    grad(E)=69.402     E(BOND)=132.689    E(ANGL)=204.344    |
 | E(IMPR)=65.157     E(VDW )=42.530     E(CDIH)=28.031     E(NOE )=50.381     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=837.849         E(kin)=344.357       temperature=429.463    |
 | Etotal =493.492    grad(E)=66.483     E(BOND)=148.599    E(ANGL)=190.442    |
 | E(IMPR)=51.527     E(VDW )=25.821     E(CDIH)=9.045      E(NOE )=68.059     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.954363     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=843.306         E(kin)=344.357       temperature=429.463    |
 | Etotal =498.949    grad(E)=66.492     E(BOND)=148.599    E(ANGL)=190.442    |
 | E(IMPR)=51.527     E(VDW )=31.278     E(CDIH)=9.045      E(NOE )=68.059     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=746.356         E(kin)=323.612       temperature=403.591    |
 | Etotal =422.745    grad(E)=59.544     E(BOND)=114.486    E(ANGL)=170.454    |
 | E(IMPR)=35.403     E(VDW )=28.011     E(CDIH)=13.707     E(NOE )=60.684     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00898     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=751.179         E(kin)=323.612       temperature=403.591    |
 | Etotal =427.567    grad(E)=59.565     E(BOND)=114.486    E(ANGL)=170.454    |
 | E(IMPR)=35.403     E(VDW )=32.834     E(CDIH)=13.707     E(NOE )=60.684     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=681.723         E(kin)=276.493       temperature=344.827    |
 | Etotal =405.230    grad(E)=59.716     E(BOND)=97.804     E(ANGL)=163.001    |
 | E(IMPR)=43.434     E(VDW )=22.018     E(CDIH)=12.669     E(NOE )=66.303     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.985221     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=685.003         E(kin)=276.493       temperature=344.827    |
 | Etotal =408.510    grad(E)=59.713     E(BOND)=97.804     E(ANGL)=163.001    |
 | E(IMPR)=43.434     E(VDW )=25.298     E(CDIH)=12.669     E(NOE )=66.303     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=605.092         E(kin)=228.597       temperature=285.094    |
 | Etotal =376.495    grad(E)=58.253     E(BOND)=88.920     E(ANGL)=143.249    |
 | E(IMPR)=42.352     E(VDW )=25.259     E(CDIH)=8.312      E(NOE )=68.403     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.950312     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=607.905         E(kin)=228.597       temperature=285.094    |
 | Etotal =379.308    grad(E)=58.291     E(BOND)=88.920     E(ANGL)=143.249    |
 | E(IMPR)=42.352     E(VDW )=28.073     E(CDIH)=8.312      E(NOE )=68.403     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=511.327         E(kin)=200.494       temperature=250.045    |
 | Etotal =310.833    grad(E)=52.019     E(BOND)=75.469     E(ANGL)=113.968    |
 | E(IMPR)=30.815     E(VDW )=19.339     E(CDIH)=10.964     E(NOE )=60.278     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00018     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=512.197         E(kin)=200.494       temperature=250.045    |
 | Etotal =311.703    grad(E)=52.043     E(BOND)=75.469     E(ANGL)=113.968    |
 | E(IMPR)=30.815     E(VDW )=20.210     E(CDIH)=10.964     E(NOE )=60.278     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=434.415         E(kin)=152.135       temperature=189.734    |
 | Etotal =282.280    grad(E)=46.063     E(BOND)=54.576     E(ANGL)=106.320    |
 | E(IMPR)=29.539     E(VDW )=10.216     E(CDIH)=16.953     E(NOE )=64.676     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.948671     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=434.446         E(kin)=152.135       temperature=189.734    |
 | Etotal =282.311    grad(E)=46.066     E(BOND)=54.576     E(ANGL)=106.320    |
 | E(IMPR)=29.539     E(VDW )=10.247     E(CDIH)=16.953     E(NOE )=64.676     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=344.819         E(kin)=116.457       temperature=145.238    |
 | Etotal =228.363    grad(E)=40.559     E(BOND)=53.246     E(ANGL)=73.272     |
 | E(IMPR)=20.304     E(VDW )=10.195     E(CDIH)=14.957     E(NOE )=56.390     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968255     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=343.237         E(kin)=116.457       temperature=145.238    |
 | Etotal =226.780    grad(E)=40.575     E(BOND)=53.246     E(ANGL)=73.272     |
 | E(IMPR)=20.304     E(VDW )=8.612      E(CDIH)=14.957     E(NOE )=56.390     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=262.415         E(kin)=77.798        temperature=97.026     |
 | Etotal =184.617    grad(E)=33.673     E(BOND)=31.240     E(ANGL)=61.083     |
 | E(IMPR)=16.654     E(VDW )=4.031      E(CDIH)=12.946     E(NOE )=58.664     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.970259     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =135.637    grad(E)=3.213      E(BOND)=4.784      E(ANGL)=23.867     |
 | E(IMPR)=4.600      E(VDW )=31.161     E(CDIH)=10.794     E(NOE )=60.430     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =129.993    grad(E)=1.354      E(BOND)=4.490      E(ANGL)=21.941     |
 | E(IMPR)=3.580      E(VDW )=28.396     E(CDIH)=9.494      E(NOE )=62.092     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =127.662    grad(E)=1.677      E(BOND)=5.065      E(ANGL)=21.747     |
 | E(IMPR)=3.542      E(VDW )=26.019     E(CDIH)=9.714      E(NOE )=61.575     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.914    grad(E)=1.690      E(BOND)=5.109      E(ANGL)=20.824     |
 | E(IMPR)=3.538      E(VDW )=23.772     E(CDIH)=10.390     E(NOE )=61.280     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0001 -----------------------
 | Etotal =123.023    grad(E)=1.601      E(BOND)=4.914      E(ANGL)=20.176     |
 | E(IMPR)=3.367      E(VDW )=23.141     E(CDIH)=10.767     E(NOE )=60.659     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.319    grad(E)=0.976      E(BOND)=4.437      E(ANGL)=20.241     |
 | E(IMPR)=3.435      E(VDW )=22.042     E(CDIH)=10.725     E(NOE )=60.440     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.236    grad(E)=1.312      E(BOND)=4.035      E(ANGL)=19.694     |
 | E(IMPR)=3.385      E(VDW )=21.234     E(CDIH)=10.477     E(NOE )=61.411     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.631    grad(E)=1.927      E(BOND)=4.012      E(ANGL)=19.466     |
 | E(IMPR)=3.293      E(VDW )=20.045     E(CDIH)=9.950      E(NOE )=61.865     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.204    grad(E)=1.432      E(BOND)=3.977      E(ANGL)=19.333     |
 | E(IMPR)=3.114      E(VDW )=19.166     E(CDIH)=10.400     E(NOE )=61.214     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.140    grad(E)=0.809      E(BOND)=4.166      E(ANGL)=19.004     |
 | E(IMPR)=3.191      E(VDW )=18.555     E(CDIH)=10.781     E(NOE )=60.441     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.558    grad(E)=0.819      E(BOND)=4.073      E(ANGL)=18.572     |
 | E(IMPR)=3.103      E(VDW )=18.148     E(CDIH)=10.611     E(NOE )=61.050     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.086    grad(E)=0.421      E(BOND)=3.970      E(ANGL)=18.888     |
 | E(IMPR)=3.029      E(VDW )=17.491     E(CDIH)=10.199     E(NOE )=61.509     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.783    grad(E)=0.703      E(BOND)=3.816      E(ANGL)=19.302     |
 | E(IMPR)=3.184      E(VDW )=17.321     E(CDIH)=10.198     E(NOE )=60.962     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.324    grad(E)=0.460      E(BOND)=3.775      E(ANGL)=19.737     |
 | E(IMPR)=3.210      E(VDW )=17.034     E(CDIH)=10.226     E(NOE )=60.340     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.945    grad(E)=0.618      E(BOND)=3.836      E(ANGL)=19.554     |
 | E(IMPR)=3.224      E(VDW )=17.021     E(CDIH)=10.318     E(NOE )=59.993     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.588    grad(E)=0.479      E(BOND)=3.868      E(ANGL)=19.219     |
 | E(IMPR)=3.436      E(VDW )=16.800     E(CDIH)=10.675     E(NOE )=59.589     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.159    grad(E)=0.629      E(BOND)=3.991      E(ANGL)=18.837     |
 | E(IMPR)=3.514      E(VDW )=16.755     E(CDIH)=10.804     E(NOE )=59.257     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.807    grad(E)=0.695      E(BOND)=3.825      E(ANGL)=18.786     |
 | E(IMPR)=3.449      E(VDW )=16.741     E(CDIH)=10.519     E(NOE )=59.488     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.429    grad(E)=0.667      E(BOND)=3.597      E(ANGL)=19.006     |
 | E(IMPR)=3.373      E(VDW )=16.325     E(CDIH)=10.432     E(NOE )=59.696     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.130    grad(E)=0.371      E(BOND)=3.688      E(ANGL)=19.141     |
 | E(IMPR)=3.461      E(VDW )=16.299     E(CDIH)=10.631     E(NOE )=58.910     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.800    grad(E)=0.660      E(BOND)=3.747      E(ANGL)=19.200     |
 | E(IMPR)=3.358      E(VDW )=16.352     E(CDIH)=10.565     E(NOE )=58.577     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.344    grad(E)=0.826      E(BOND)=4.020      E(ANGL)=18.525     |
 | E(IMPR)=3.548      E(VDW )=16.299     E(CDIH)=10.548     E(NOE )=58.405     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.876    grad(E)=0.685      E(BOND)=4.015      E(ANGL)=18.163     |
 | E(IMPR)=3.524      E(VDW )=16.104     E(CDIH)=10.779     E(NOE )=58.291     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.505    grad(E)=0.450      E(BOND)=3.804      E(ANGL)=18.246     |
 | E(IMPR)=3.383      E(VDW )=16.039     E(CDIH)=10.644     E(NOE )=58.389     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.320    grad(E)=0.373      E(BOND)=3.687      E(ANGL)=18.199     |
 | E(IMPR)=3.266      E(VDW )=16.038     E(CDIH)=10.552     E(NOE )=58.578     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.213    grad(E)=0.296      E(BOND)=3.557      E(ANGL)=18.329     |
 | E(IMPR)=3.295      E(VDW )=16.067     E(CDIH)=10.442     E(NOE )=58.523     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.118    grad(E)=0.308      E(BOND)=3.655      E(ANGL)=18.322     |
 | E(IMPR)=3.281      E(VDW )=16.075     E(CDIH)=10.388     E(NOE )=58.397     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.009    grad(E)=0.442      E(BOND)=3.717      E(ANGL)=18.261     |
 | E(IMPR)=3.307      E(VDW )=15.996     E(CDIH)=10.527     E(NOE )=58.200     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.881    grad(E)=0.388      E(BOND)=3.641      E(ANGL)=18.398     |
 | E(IMPR)=3.253      E(VDW )=15.839     E(CDIH)=10.715     E(NOE )=58.035     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.744    grad(E)=0.285      E(BOND)=3.470      E(ANGL)=18.272     |
 | E(IMPR)=3.320      E(VDW )=15.765     E(CDIH)=10.830     E(NOE )=58.087     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.590    grad(E)=0.373      E(BOND)=3.550      E(ANGL)=18.273     |
 | E(IMPR)=3.397      E(VDW )=15.657     E(CDIH)=11.030     E(NOE )=57.683     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.418    grad(E)=0.562      E(BOND)=3.589      E(ANGL)=18.152     |
 | E(IMPR)=3.475      E(VDW )=15.894     E(CDIH)=11.078     E(NOE )=57.230     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.261    grad(E)=0.454      E(BOND)=3.699      E(ANGL)=18.224     |
 | E(IMPR)=3.445      E(VDW )=15.760     E(CDIH)=10.924     E(NOE )=57.209     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.122    grad(E)=0.375      E(BOND)=3.638      E(ANGL)=18.266     |
 | E(IMPR)=3.390      E(VDW )=15.721     E(CDIH)=10.744     E(NOE )=57.363     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.940    grad(E)=0.432      E(BOND)=3.480      E(ANGL)=18.321     |
 | E(IMPR)=3.329      E(VDW )=15.552     E(CDIH)=10.659     E(NOE )=57.599     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.781    grad(E)=0.517      E(BOND)=3.480      E(ANGL)=18.350     |
 | E(IMPR)=3.266      E(VDW )=15.370     E(CDIH)=10.625     E(NOE )=57.689     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.633    grad(E)=0.329      E(BOND)=3.591      E(ANGL)=18.080     |
 | E(IMPR)=3.247      E(VDW )=15.354     E(CDIH)=10.596     E(NOE )=57.766     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.547    grad(E)=0.289      E(BOND)=3.617      E(ANGL)=17.929     |
 | E(IMPR)=3.262      E(VDW )=15.292     E(CDIH)=10.642     E(NOE )=57.804     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.437    grad(E)=0.361      E(BOND)=3.608      E(ANGL)=17.875     |
 | E(IMPR)=3.250      E(VDW )=15.408     E(CDIH)=10.673     E(NOE )=57.623     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.334    grad(E)=0.221      E(BOND)=3.621      E(ANGL)=17.871     |
 | E(IMPR)=3.246      E(VDW )=15.243     E(CDIH)=10.798     E(NOE )=57.556     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.096 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.096  E(NOE)=  42.279

 NOEPRI: RMS diff. =   0.084,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.084,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.842793E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.538  Energy=    0.009 C=    1.000 Equil=  -70.065 Delta=   -5.527
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.175  Energy=    0.034 C=    1.000 Equil=  -31.762 Delta=  -10.587
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.718
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.71750     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.364862E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.486
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.486370     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.386
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.386033     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_32.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_32.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    33.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  185889949.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.06497      0.11605      0.09778
         ang. mom. [amu A/ps]  :  10853.67508  30729.18274 100302.67542
         kin. ener. [Kcal/mol] :      0.87597
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1625.809        E(kin)=846.281       temperature=1055.435   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1925.807        E(kin)=776.180       temperature=968.008    |
 | Etotal =1149.628   grad(E)=59.781     E(BOND)=231.336    E(ANGL)=350.654    |
 | E(IMPR)=107.666    E(VDW )=11.348     E(CDIH)=143.891    E(NOE )=304.732    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1829.485        E(kin)=823.348       temperature=1026.834   |
 | Etotal =1006.137   grad(E)=55.205     E(BOND)=203.901    E(ANGL)=368.514    |
 | E(IMPR)=91.130     E(VDW )=12.674     E(CDIH)=94.334     E(NOE )=235.585    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1770.832        E(kin)=796.636       temperature=993.521    |
 | Etotal =974.196    grad(E)=57.438     E(BOND)=197.992    E(ANGL)=403.635    |
 | E(IMPR)=87.134     E(VDW )=14.075     E(CDIH)=90.839     E(NOE )=180.520    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1696.011        E(kin)=821.534       temperature=1024.572   |
 | Etotal =874.477    grad(E)=54.641     E(BOND)=192.433    E(ANGL)=290.781    |
 | E(IMPR)=89.776     E(VDW )=16.721     E(CDIH)=104.926    E(NOE )=179.840    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1695.173        E(kin)=802.768       temperature=1001.168   |
 | Etotal =892.405    grad(E)=53.935     E(BOND)=208.059    E(ANGL)=332.380    |
 | E(IMPR)=65.081     E(VDW )=18.246     E(CDIH)=115.644    E(NOE )=152.994    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1666.836        E(kin)=802.830       temperature=1001.245   |
 | Etotal =864.006    grad(E)=52.759     E(BOND)=167.604    E(ANGL)=349.804    |
 | E(IMPR)=77.492     E(VDW )=21.597     E(CDIH)=97.037     E(NOE )=150.471    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1648.158        E(kin)=820.338       temperature=1023.081   |
 | Etotal =827.820    grad(E)=53.179     E(BOND)=187.762    E(ANGL)=316.160    |
 | E(IMPR)=70.624     E(VDW )=25.461     E(CDIH)=82.354     E(NOE )=145.460    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1680.585        E(kin)=843.529       temperature=1052.003   |
 | Etotal =837.056    grad(E)=53.371     E(BOND)=194.888    E(ANGL)=341.752    |
 | E(IMPR)=93.913     E(VDW )=28.694     E(CDIH)=61.644     E(NOE )=116.165    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1630.254        E(kin)=794.161       temperature=990.433    |
 | Etotal =836.094    grad(E)=52.261     E(BOND)=180.717    E(ANGL)=398.422    |
 | E(IMPR)=84.165     E(VDW )=28.837     E(CDIH)=68.844     E(NOE )=75.108     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1640.871        E(kin)=821.450       temperature=1024.466   |
 | Etotal =819.422    grad(E)=52.873     E(BOND)=172.461    E(ANGL)=367.347    |
 | E(IMPR)=106.364    E(VDW )=28.152     E(CDIH)=58.350     E(NOE )=86.748     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1604.285        E(kin)=798.605       temperature=995.976    |
 | Etotal =805.679    grad(E)=54.258     E(BOND)=174.685    E(ANGL)=399.218    |
 | E(IMPR)=103.662    E(VDW )=26.770     E(CDIH)=41.543     E(NOE )=59.802     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1624.481        E(kin)=839.506       temperature=1046.985   |
 | Etotal =784.975    grad(E)=51.281     E(BOND)=153.620    E(ANGL)=388.053    |
 | E(IMPR)=94.829     E(VDW )=25.495     E(CDIH)=41.275     E(NOE )=81.703     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1603.061        E(kin)=803.770       temperature=1002.417   |
 | Etotal =799.291    grad(E)=52.067     E(BOND)=181.859    E(ANGL)=395.181    |
 | E(IMPR)=98.331     E(VDW )=22.225     E(CDIH)=33.175     E(NOE )=68.520     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1540.631        E(kin)=816.491       temperature=1018.283   |
 | Etotal =724.139    grad(E)=51.944     E(BOND)=178.037    E(ANGL)=355.563    |
 | E(IMPR)=88.240     E(VDW )=19.743     E(CDIH)=34.344     E(NOE )=48.212     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1500.342        E(kin)=820.932       temperature=1023.821   |
 | Etotal =679.410    grad(E)=50.484     E(BOND)=159.724    E(ANGL)=350.596    |
 | E(IMPR)=76.517     E(VDW )=17.420     E(CDIH)=37.029     E(NOE )=38.124     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1489.869        E(kin)=800.375       temperature=998.183    |
 | Etotal =689.494    grad(E)=50.757     E(BOND)=162.982    E(ANGL)=338.971    |
 | E(IMPR)=93.671     E(VDW )=17.523     E(CDIH)=44.877     E(NOE )=31.469     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1462.088        E(kin)=826.173       temperature=1030.357   |
 | Etotal =635.915    grad(E)=49.762     E(BOND)=143.072    E(ANGL)=326.072    |
 | E(IMPR)=81.984     E(VDW )=18.551     E(CDIH)=45.552     E(NOE )=20.683     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1447.822        E(kin)=791.159       temperature=986.689    |
 | Etotal =656.663    grad(E)=53.175     E(BOND)=168.680    E(ANGL)=327.339    |
 | E(IMPR)=81.614     E(VDW )=22.404     E(CDIH)=35.663     E(NOE )=20.962     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1526.386        E(kin)=808.338       temperature=1008.115   |
 | Etotal =718.047    grad(E)=52.584     E(BOND)=184.705    E(ANGL)=362.580    |
 | E(IMPR)=78.484     E(VDW )=25.989     E(CDIH)=35.565     E(NOE )=30.725     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1528.322        E(kin)=837.602       temperature=1044.611   |
 | Etotal =690.720    grad(E)=53.505     E(BOND)=214.210    E(ANGL)=297.473    |
 | E(IMPR)=86.527     E(VDW )=28.824     E(CDIH)=38.544     E(NOE )=25.142     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1530.114        E(kin)=765.833       temperature=955.105    |
 | Etotal =764.281    grad(E)=55.637     E(BOND)=196.948    E(ANGL)=361.383    |
 | E(IMPR)=90.892     E(VDW )=27.443     E(CDIH)=63.086     E(NOE )=24.529     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1536.944        E(kin)=808.081       temperature=1007.795   |
 | Etotal =728.863    grad(E)=53.159     E(BOND)=200.147    E(ANGL)=344.604    |
 | E(IMPR)=75.465     E(VDW )=27.950     E(CDIH)=47.148     E(NOE )=33.550     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1520.485        E(kin)=807.412       temperature=1006.960   |
 | Etotal =713.072    grad(E)=52.605     E(BOND)=176.164    E(ANGL)=354.961    |
 | E(IMPR)=82.427     E(VDW )=25.905     E(CDIH)=46.809     E(NOE )=26.807     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1537.222        E(kin)=771.264       temperature=961.877    |
 | Etotal =765.958    grad(E)=56.061     E(BOND)=206.873    E(ANGL)=364.267    |
 | E(IMPR)=97.360     E(VDW )=26.120     E(CDIH)=50.540     E(NOE )=20.798     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1496.483        E(kin)=833.996       temperature=1040.113   |
 | Etotal =662.488    grad(E)=54.749     E(BOND)=180.018    E(ANGL)=316.620    |
 | E(IMPR)=73.898     E(VDW )=25.052     E(CDIH)=45.061     E(NOE )=21.838     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1545.222        E(kin)=852.487       temperature=1063.175   |
 | Etotal =692.735    grad(E)=52.572     E(BOND)=177.843    E(ANGL)=326.072    |
 | E(IMPR)=67.101     E(VDW )=26.724     E(CDIH)=54.196     E(NOE )=40.799     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1528.278        E(kin)=816.303       temperature=1018.048   |
 | Etotal =711.975    grad(E)=52.596     E(BOND)=189.637    E(ANGL)=342.644    |
 | E(IMPR)=87.111     E(VDW )=23.538     E(CDIH)=43.065     E(NOE )=25.979     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1558.577        E(kin)=758.163       temperature=945.539    |
 | Etotal =800.414    grad(E)=56.851     E(BOND)=218.446    E(ANGL)=414.915    |
 | E(IMPR)=75.423     E(VDW )=23.980     E(CDIH)=40.211     E(NOE )=27.440     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1535.739        E(kin)=802.148       temperature=1000.394   |
 | Etotal =733.591    grad(E)=54.256     E(BOND)=184.431    E(ANGL)=363.662    |
 | E(IMPR)=109.763    E(VDW )=23.890     E(CDIH)=29.851     E(NOE )=21.994     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1529.353        E(kin)=786.916       temperature=981.398    |
 | Etotal =742.437    grad(E)=55.265     E(BOND)=212.191    E(ANGL)=357.210    |
 | E(IMPR)=92.729     E(VDW )=25.392     E(CDIH)=28.694     E(NOE )=26.222     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1565.660        E(kin)=809.610       temperature=1009.701   |
 | Etotal =756.049    grad(E)=57.382     E(BOND)=212.400    E(ANGL)=373.546    |
 | E(IMPR)=89.641     E(VDW )=23.708     E(CDIH)=28.006     E(NOE )=28.749     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1528.530        E(kin)=779.900       temperature=972.648    |
 | Etotal =748.630    grad(E)=57.403     E(BOND)=211.627    E(ANGL)=337.790    |
 | E(IMPR)=109.549    E(VDW )=20.154     E(CDIH)=27.613     E(NOE )=41.896     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1501.527        E(kin)=780.896       temperature=973.890    |
 | Etotal =720.631    grad(E)=58.134     E(BOND)=209.893    E(ANGL)=359.745    |
 | E(IMPR)=90.742     E(VDW )=18.271     E(CDIH)=23.703     E(NOE )=18.275     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1505.692        E(kin)=795.706       temperature=992.361    |
 | Etotal =709.986    grad(E)=55.252     E(BOND)=204.301    E(ANGL)=330.390    |
 | E(IMPR)=100.840    E(VDW )=19.656     E(CDIH)=34.933     E(NOE )=19.866     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1546.879        E(kin)=841.333       temperature=1049.264   |
 | Etotal =705.546    grad(E)=56.335     E(BOND)=193.769    E(ANGL)=325.391    |
 | E(IMPR)=110.377    E(VDW )=24.001     E(CDIH)=36.313     E(NOE )=15.694     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1514.704        E(kin)=803.887       temperature=1002.563   |
 | Etotal =710.818    grad(E)=55.388     E(BOND)=201.722    E(ANGL)=338.722    |
 | E(IMPR)=71.127     E(VDW )=27.731     E(CDIH)=45.920     E(NOE )=25.597     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1534.301        E(kin)=769.308       temperature=959.439    |
 | Etotal =764.992    grad(E)=56.100     E(BOND)=217.834    E(ANGL)=364.758    |
 | E(IMPR)=83.123     E(VDW )=28.568     E(CDIH)=44.599     E(NOE )=26.111     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1563.444        E(kin)=848.021       temperature=1057.605   |
 | Etotal =715.423    grad(E)=53.561     E(BOND)=216.362    E(ANGL)=319.941    |
 | E(IMPR)=76.895     E(VDW )=30.244     E(CDIH)=45.561     E(NOE )=26.419     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1564.066        E(kin)=778.210       temperature=970.540    |
 | Etotal =785.857    grad(E)=57.387     E(BOND)=221.012    E(ANGL)=354.721    |
 | E(IMPR)=86.085     E(VDW )=29.534     E(CDIH)=48.501     E(NOE )=46.004     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1573.127        E(kin)=774.224       temperature=965.569    |
 | Etotal =798.903    grad(E)=56.492     E(BOND)=201.253    E(ANGL)=411.603    |
 | E(IMPR)=78.035     E(VDW )=23.623     E(CDIH)=54.653     E(NOE )=29.737     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1554.869        E(kin)=756.809       temperature=943.851    |
 | Etotal =798.060    grad(E)=59.309     E(BOND)=237.746    E(ANGL)=367.972    |
 | E(IMPR)=90.609     E(VDW )=19.329     E(CDIH)=53.005     E(NOE )=29.399     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1541.000        E(kin)=798.771       temperature=996.182    |
 | Etotal =742.229    grad(E)=56.634     E(BOND)=214.891    E(ANGL)=380.112    |
 | E(IMPR)=71.903     E(VDW )=20.242     E(CDIH)=44.175     E(NOE )=10.907     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1549.784        E(kin)=818.658       temperature=1020.985   |
 | Etotal =731.126    grad(E)=56.428     E(BOND)=211.796    E(ANGL)=340.349    |
 | E(IMPR)=73.720     E(VDW )=22.628     E(CDIH)=55.504     E(NOE )=27.129     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1584.282        E(kin)=818.462       temperature=1020.740   |
 | Etotal =765.821    grad(E)=54.539     E(BOND)=201.423    E(ANGL)=375.986    |
 | E(IMPR)=80.781     E(VDW )=26.371     E(CDIH)=56.385     E(NOE )=24.875     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1611.853        E(kin)=790.138       temperature=985.416    |
 | Etotal =821.715    grad(E)=60.434     E(BOND)=228.917    E(ANGL)=362.956    |
 | E(IMPR)=95.631     E(VDW )=28.012     E(CDIH)=65.940     E(NOE )=40.258     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1577.579        E(kin)=811.802       temperature=1012.434   |
 | Etotal =765.777    grad(E)=55.733     E(BOND)=195.976    E(ANGL)=358.512    |
 | E(IMPR)=115.730    E(VDW )=29.148     E(CDIH)=52.012     E(NOE )=14.397     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1560.442        E(kin)=754.693       temperature=941.211    |
 | Etotal =805.749    grad(E)=59.385     E(BOND)=245.421    E(ANGL)=373.925    |
 | E(IMPR)=93.333     E(VDW )=33.285     E(CDIH)=43.290     E(NOE )=16.495     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1596.608        E(kin)=805.730       temperature=1004.862   |
 | Etotal =790.877    grad(E)=56.547     E(BOND)=221.112    E(ANGL)=351.593    |
 | E(IMPR)=91.614     E(VDW )=39.772     E(CDIH)=54.977     E(NOE )=31.809     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1624.059        E(kin)=813.678       temperature=1014.774   |
 | Etotal =810.382    grad(E)=58.818     E(BOND)=247.940    E(ANGL)=352.499    |
 | E(IMPR)=87.191     E(VDW )=48.009     E(CDIH)=64.375     E(NOE )=10.369     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1613.971        E(kin)=842.138       temperature=1050.268   |
 | Etotal =771.833    grad(E)=54.861     E(BOND)=204.023    E(ANGL)=343.259    |
 | E(IMPR)=86.777     E(VDW )=47.559     E(CDIH)=57.447     E(NOE )=32.766     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1608.051        E(kin)=848.057       temperature=1057.650   |
 | Etotal =759.993    grad(E)=57.269     E(BOND)=192.800    E(ANGL)=341.213    |
 | E(IMPR)=96.066     E(VDW )=44.488     E(CDIH)=67.558     E(NOE )=17.868     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1614.727        E(kin)=764.641       temperature=953.618    |
 | Etotal =850.086    grad(E)=60.294     E(BOND)=229.253    E(ANGL)=399.392    |
 | E(IMPR)=90.699     E(VDW )=43.647     E(CDIH)=59.326     E(NOE )=27.768     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1558.490        E(kin)=843.560       temperature=1052.041   |
 | Etotal =714.930    grad(E)=53.064     E(BOND)=180.527    E(ANGL)=351.685    |
 | E(IMPR)=81.987     E(VDW )=39.590     E(CDIH)=41.509     E(NOE )=19.631     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1533.187        E(kin)=811.727       temperature=1012.341   |
 | Etotal =721.460    grad(E)=55.137     E(BOND)=199.406    E(ANGL)=334.729    |
 | E(IMPR)=82.687     E(VDW )=35.626     E(CDIH)=45.402     E(NOE )=23.609     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1514.255        E(kin)=804.690       temperature=1003.565   |
 | Etotal =709.565    grad(E)=56.125     E(BOND)=213.612    E(ANGL)=296.984    |
 | E(IMPR)=93.340     E(VDW )=30.989     E(CDIH)=54.669     E(NOE )=19.972     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1549.462        E(kin)=791.782       temperature=987.467    |
 | Etotal =757.680    grad(E)=55.437     E(BOND)=200.207    E(ANGL)=351.198    |
 | E(IMPR)=100.319    E(VDW )=27.812     E(CDIH)=55.439     E(NOE )=22.706     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1580.658        E(kin)=775.164       temperature=966.741    |
 | Etotal =805.494    grad(E)=59.004     E(BOND)=206.096    E(ANGL)=395.800    |
 | E(IMPR)=111.650    E(VDW )=28.879     E(CDIH)=41.701     E(NOE )=21.368     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1607.802        E(kin)=743.186       temperature=926.860    |
 | Etotal =864.617    grad(E)=60.449     E(BOND)=243.820    E(ANGL)=415.421    |
 | E(IMPR)=79.296     E(VDW )=31.064     E(CDIH)=44.826     E(NOE )=50.191     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1626.968        E(kin)=781.464       temperature=974.599    |
 | Etotal =845.504    grad(E)=61.325     E(BOND)=231.744    E(ANGL)=405.768    |
 | E(IMPR)=97.077     E(VDW )=33.427     E(CDIH)=47.403     E(NOE )=30.084     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1599.297        E(kin)=776.362       temperature=968.235    |
 | Etotal =822.936    grad(E)=61.487     E(BOND)=253.239    E(ANGL)=374.628    |
 | E(IMPR)=121.545    E(VDW )=32.391     E(CDIH)=30.528     E(NOE )=10.605     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1602.376        E(kin)=809.297       temperature=1009.311   |
 | Etotal =793.079    grad(E)=59.478     E(BOND)=240.985    E(ANGL)=355.724    |
 | E(IMPR)=96.559     E(VDW )=31.229     E(CDIH)=44.208     E(NOE )=24.374     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1627.797        E(kin)=841.853       temperature=1049.913   |
 | Etotal =785.944    grad(E)=55.817     E(BOND)=203.728    E(ANGL)=396.742    |
 | E(IMPR)=82.053     E(VDW )=28.436     E(CDIH)=42.790     E(NOE )=32.195     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1610.284        E(kin)=833.872       temperature=1039.959   |
 | Etotal =776.412    grad(E)=57.846     E(BOND)=218.852    E(ANGL)=364.164    |
 | E(IMPR)=98.880     E(VDW )=25.742     E(CDIH)=27.127     E(NOE )=41.646     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1594.930        E(kin)=810.803       temperature=1011.188   |
 | Etotal =784.127    grad(E)=58.579     E(BOND)=237.601    E(ANGL)=389.842    |
 | E(IMPR)=72.185     E(VDW )=26.767     E(CDIH)=38.903     E(NOE )=18.828     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1571.391        E(kin)=814.868       temperature=1016.258   |
 | Etotal =756.524    grad(E)=57.341     E(BOND)=236.457    E(ANGL)=344.860    |
 | E(IMPR)=81.565     E(VDW )=28.565     E(CDIH)=39.107     E(NOE )=25.970     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1581.222        E(kin)=771.455       temperature=962.117    |
 | Etotal =809.766    grad(E)=59.304     E(BOND)=219.335    E(ANGL)=386.163    |
 | E(IMPR)=96.825     E(VDW )=28.732     E(CDIH)=45.910     E(NOE )=32.802     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1617.541        E(kin)=762.952       temperature=951.511    |
 | Etotal =854.589    grad(E)=61.927     E(BOND)=269.332    E(ANGL)=374.295    |
 | E(IMPR)=91.539     E(VDW )=28.991     E(CDIH)=61.509     E(NOE )=28.923     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1562.673        E(kin)=818.880       temperature=1021.262   |
 | Etotal =743.793    grad(E)=56.468     E(BOND)=215.033    E(ANGL)=351.465    |
 | E(IMPR)=68.578     E(VDW )=25.650     E(CDIH)=52.910     E(NOE )=30.157     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1563.319        E(kin)=798.354       temperature=995.663    |
 | Etotal =764.965    grad(E)=57.058     E(BOND)=226.910    E(ANGL)=358.016    |
 | E(IMPR)=81.367     E(VDW )=22.722     E(CDIH)=34.960     E(NOE )=40.990     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1602.436        E(kin)=765.609       temperature=954.825    |
 | Etotal =836.827    grad(E)=60.205     E(BOND)=253.955    E(ANGL)=389.425    |
 | E(IMPR)=111.035    E(VDW )=20.005     E(CDIH)=39.075     E(NOE )=23.332     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1627.040        E(kin)=816.436       temperature=1018.214   |
 | Etotal =810.604    grad(E)=58.950     E(BOND)=258.067    E(ANGL)=350.877    |
 | E(IMPR)=101.967    E(VDW )=20.672     E(CDIH)=48.414     E(NOE )=30.607     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1646.567        E(kin)=808.096       temperature=1007.813   |
 | Etotal =838.471    grad(E)=59.769     E(BOND)=252.783    E(ANGL)=380.059    |
 | E(IMPR)=92.713     E(VDW )=19.405     E(CDIH)=46.362     E(NOE )=47.149     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1592.421        E(kin)=785.796       temperature=980.002    |
 | Etotal =806.625    grad(E)=57.290     E(BOND)=225.202    E(ANGL)=403.101    |
 | E(IMPR)=87.024     E(VDW )=19.114     E(CDIH)=32.548     E(NOE )=39.636     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1613.491        E(kin)=811.121       temperature=1011.586   |
 | Etotal =802.369    grad(E)=61.790     E(BOND)=226.461    E(ANGL)=374.504    |
 | E(IMPR)=87.159     E(VDW )=19.707     E(CDIH)=33.789     E(NOE )=60.749     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1572.103        E(kin)=768.119       temperature=957.955    |
 | Etotal =803.984    grad(E)=59.113     E(BOND)=254.710    E(ANGL)=366.478    |
 | E(IMPR)=99.512     E(VDW )=19.190     E(CDIH)=30.243     E(NOE )=33.851     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1543.330        E(kin)=791.203       temperature=986.745    |
 | Etotal =752.127    grad(E)=58.131     E(BOND)=236.237    E(ANGL)=339.396    |
 | E(IMPR)=75.854     E(VDW )=17.226     E(CDIH)=46.083     E(NOE )=37.330     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1583.912        E(kin)=803.043       temperature=1001.511   |
 | Etotal =780.869    grad(E)=60.268     E(BOND)=209.926    E(ANGL)=380.475    |
 | E(IMPR)=91.755     E(VDW )=16.812     E(CDIH)=44.668     E(NOE )=37.233     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1604.752        E(kin)=800.182       temperature=997.942    |
 | Etotal =804.570    grad(E)=59.334     E(BOND)=235.222    E(ANGL)=399.974    |
 | E(IMPR)=92.816     E(VDW )=15.848     E(CDIH)=51.098     E(NOE )=9.612      |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1630.558        E(kin)=839.911       temperature=1047.490   |
 | Etotal =790.647    grad(E)=58.501     E(BOND)=210.101    E(ANGL)=377.946    |
 | E(IMPR)=113.644    E(VDW )=16.028     E(CDIH)=63.486     E(NOE )=9.442      |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1615.692        E(kin)=793.949       temperature=990.169    |
 | Etotal =821.742    grad(E)=62.248     E(BOND)=248.462    E(ANGL)=383.573    |
 | E(IMPR)=94.089     E(VDW )=15.507     E(CDIH)=63.674     E(NOE )=16.438     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1645.823        E(kin)=781.442       temperature=974.571    |
 | Etotal =864.381    grad(E)=66.754     E(BOND)=289.284    E(ANGL)=378.768    |
 | E(IMPR)=79.953     E(VDW )=14.341     E(CDIH)=72.520     E(NOE )=29.516     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1651.272        E(kin)=792.561       temperature=988.438    |
 | Etotal =858.711    grad(E)=64.700     E(BOND)=285.265    E(ANGL)=355.331    |
 | E(IMPR)=103.008    E(VDW )=14.509     E(CDIH)=60.946     E(NOE )=39.653     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1625.954        E(kin)=792.083       temperature=987.842    |
 | Etotal =833.871    grad(E)=63.211     E(BOND)=246.012    E(ANGL)=410.525    |
 | E(IMPR)=85.109     E(VDW )=14.770     E(CDIH)=51.667     E(NOE )=25.787     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1597.278        E(kin)=831.209       temperature=1036.638   |
 | Etotal =766.069    grad(E)=58.806     E(BOND)=204.101    E(ANGL)=367.649    |
 | E(IMPR)=114.364    E(VDW )=13.285     E(CDIH)=45.328     E(NOE )=21.343     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1585.653        E(kin)=793.263       temperature=989.314    |
 | Etotal =792.390    grad(E)=62.111     E(BOND)=238.747    E(ANGL)=407.929    |
 | E(IMPR)=67.064     E(VDW )=12.706     E(CDIH)=42.009     E(NOE )=23.934     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1600.199        E(kin)=770.627       temperature=961.083    |
 | Etotal =829.572    grad(E)=62.487     E(BOND)=258.167    E(ANGL)=371.982    |
 | E(IMPR)=100.631    E(VDW )=14.309     E(CDIH)=64.068     E(NOE )=20.414     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1601.078        E(kin)=791.415       temperature=987.009    |
 | Etotal =809.663    grad(E)=62.708     E(BOND)=221.625    E(ANGL)=386.325    |
 | E(IMPR)=90.705     E(VDW )=13.814     E(CDIH)=71.392     E(NOE )=25.801     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1613.697        E(kin)=789.530       temperature=984.658    |
 | Etotal =824.167    grad(E)=63.978     E(BOND)=259.632    E(ANGL)=361.369    |
 | E(IMPR)=113.894    E(VDW )=15.856     E(CDIH)=48.654     E(NOE )=24.763     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1612.368        E(kin)=808.765       temperature=1008.647   |
 | Etotal =803.604    grad(E)=61.297     E(BOND)=239.879    E(ANGL)=395.130    |
 | E(IMPR)=78.919     E(VDW )=15.774     E(CDIH)=37.201     E(NOE )=36.701     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1576.137        E(kin)=808.954       temperature=1008.883   |
 | Etotal =767.183    grad(E)=60.513     E(BOND)=256.350    E(ANGL)=365.125    |
 | E(IMPR)=72.406     E(VDW )=15.343     E(CDIH)=25.476     E(NOE )=32.483     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1556.886        E(kin)=843.898       temperature=1052.462   |
 | Etotal =712.989    grad(E)=57.499     E(BOND)=212.422    E(ANGL)=353.581    |
 | E(IMPR)=75.069     E(VDW )=16.979     E(CDIH)=22.886     E(NOE )=32.053     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1577.323        E(kin)=762.299       temperature=950.698    |
 | Etotal =815.023    grad(E)=61.724     E(BOND)=228.433    E(ANGL)=420.009    |
 | E(IMPR)=90.879     E(VDW )=19.390     E(CDIH)=36.516     E(NOE )=19.797     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1521.327        E(kin)=809.811       temperature=1009.952   |
 | Etotal =711.516    grad(E)=59.797     E(BOND)=243.963    E(ANGL)=320.249    |
 | E(IMPR)=81.080     E(VDW )=20.950     E(CDIH)=27.126     E(NOE )=18.148     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1563.003        E(kin)=755.556       temperature=942.288    |
 | Etotal =807.447    grad(E)=62.927     E(BOND)=221.208    E(ANGL)=446.933    |
 | E(IMPR)=82.438     E(VDW )=24.747     E(CDIH)=14.886     E(NOE )=17.234     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1555.196        E(kin)=832.618       temperature=1038.395   |
 | Etotal =722.578    grad(E)=57.476     E(BOND)=235.961    E(ANGL)=339.774    |
 | E(IMPR)=88.932     E(VDW )=23.045     E(CDIH)=20.725     E(NOE )=14.141     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1557.217        E(kin)=815.840       temperature=1017.470   |
 | Etotal =741.377    grad(E)=61.495     E(BOND)=258.390    E(ANGL)=330.053    |
 | E(IMPR)=75.126     E(VDW )=19.413     E(CDIH)=24.738     E(NOE )=33.657     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1550.278        E(kin)=796.611       temperature=993.489    |
 | Etotal =753.667    grad(E)=61.514     E(BOND)=240.943    E(ANGL)=342.235    |
 | E(IMPR)=83.181     E(VDW )=20.413     E(CDIH)=22.349     E(NOE )=44.545     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1541.750        E(kin)=773.551       temperature=964.731    |
 | Etotal =768.199    grad(E)=62.546     E(BOND)=252.868    E(ANGL)=369.862    |
 | E(IMPR)=76.123     E(VDW )=19.874     E(CDIH)=25.632     E(NOE )=23.838     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1558.417        E(kin)=791.444       temperature=987.046    |
 | Etotal =766.972    grad(E)=60.560     E(BOND)=217.548    E(ANGL)=398.523    |
 | E(IMPR)=77.380     E(VDW )=18.637     E(CDIH)=26.621     E(NOE )=28.263     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1546.398        E(kin)=821.345       temperature=1024.336   |
 | Etotal =725.052    grad(E)=61.164     E(BOND)=237.738    E(ANGL)=350.202    |
 | E(IMPR)=73.714     E(VDW )=19.895     E(CDIH)=25.381     E(NOE )=18.122     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1534.708        E(kin)=829.693       temperature=1034.748   |
 | Etotal =705.015    grad(E)=58.785     E(BOND)=253.662    E(ANGL)=298.540    |
 | E(IMPR)=83.807     E(VDW )=20.540     E(CDIH)=29.770     E(NOE )=18.696     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1574.821        E(kin)=815.141       temperature=1016.599   |
 | Etotal =759.680    grad(E)=60.196     E(BOND)=225.997    E(ANGL)=389.047    |
 | E(IMPR)=67.824     E(VDW )=22.312     E(CDIH)=37.723     E(NOE )=16.778     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1576.822        E(kin)=802.176       temperature=1000.429   |
 | Etotal =774.646    grad(E)=61.527     E(BOND)=226.553    E(ANGL)=375.084    |
 | E(IMPR)=87.610     E(VDW )=23.967     E(CDIH)=22.629     E(NOE )=38.803     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1564.912        E(kin)=795.342       temperature=991.907    |
 | Etotal =769.570    grad(E)=63.668     E(BOND)=272.979    E(ANGL)=358.310    |
 | E(IMPR)=75.035     E(VDW )=23.424     E(CDIH)=14.561     E(NOE )=25.261     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1568.201        E(kin)=772.205       temperature=963.051    |
 | Etotal =795.997    grad(E)=64.767     E(BOND)=264.711    E(ANGL)=377.987    |
 | E(IMPR)=89.372     E(VDW )=23.834     E(CDIH)=20.368     E(NOE )=19.723     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1559.442        E(kin)=783.480       temperature=977.113    |
 | Etotal =775.963    grad(E)=63.813     E(BOND)=254.931    E(ANGL)=365.175    |
 | E(IMPR)=92.192     E(VDW )=22.185     E(CDIH)=22.014     E(NOE )=19.466     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1549.559        E(kin)=750.642       temperature=936.159    |
 | Etotal =798.917    grad(E)=65.803     E(BOND)=304.812    E(ANGL)=356.058    |
 | E(IMPR)=82.738     E(VDW )=19.155     E(CDIH)=15.030     E(NOE )=21.124     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1532.564        E(kin)=803.413       temperature=1001.972   |
 | Etotal =729.152    grad(E)=63.558     E(BOND)=274.212    E(ANGL)=334.239    |
 | E(IMPR)=72.205     E(VDW )=16.993     E(CDIH)=19.272     E(NOE )=12.230     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1539.786        E(kin)=788.584       temperature=983.479    |
 | Etotal =751.202    grad(E)=63.205     E(BOND)=264.603    E(ANGL)=350.122    |
 | E(IMPR)=76.968     E(VDW )=18.209     E(CDIH)=24.788     E(NOE )=16.512     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1558.389        E(kin)=813.444       temperature=1014.482   |
 | Etotal =744.946    grad(E)=62.133     E(BOND)=264.188    E(ANGL)=345.101    |
 | E(IMPR)=64.538     E(VDW )=18.729     E(CDIH)=27.727     E(NOE )=24.663     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1567.189        E(kin)=783.047       temperature=976.573    |
 | Etotal =784.143    grad(E)=63.290     E(BOND)=263.667    E(ANGL)=360.591    |
 | E(IMPR)=92.132     E(VDW )=22.153     E(CDIH)=34.402     E(NOE )=11.197     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1590.913        E(kin)=773.749       temperature=964.977    |
 | Etotal =817.164    grad(E)=62.135     E(BOND)=259.857    E(ANGL)=370.938    |
 | E(IMPR)=103.824    E(VDW )=24.303     E(CDIH)=28.603     E(NOE )=29.638     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1588.601        E(kin)=768.335       temperature=958.225    |
 | Etotal =820.266    grad(E)=63.447     E(BOND)=269.862    E(ANGL)=361.035    |
 | E(IMPR)=96.407     E(VDW )=23.703     E(CDIH)=36.181     E(NOE )=33.078     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1582.510        E(kin)=791.025       temperature=986.522    |
 | Etotal =791.486    grad(E)=63.995     E(BOND)=244.634    E(ANGL)=410.399    |
 | E(IMPR)=72.903     E(VDW )=21.474     E(CDIH)=19.463     E(NOE )=22.612     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1572.327        E(kin)=817.341       temperature=1019.342   |
 | Etotal =754.986    grad(E)=64.248     E(BOND)=260.396    E(ANGL)=344.107    |
 | E(IMPR)=86.695     E(VDW )=20.900     E(CDIH)=23.610     E(NOE )=19.278     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1574.908        E(kin)=774.280       temperature=965.639    |
 | Etotal =800.628    grad(E)=65.069     E(BOND)=243.848    E(ANGL)=405.895    |
 | E(IMPR)=87.012     E(VDW )=21.131     E(CDIH)=23.420     E(NOE )=19.322     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1608.650        E(kin)=792.306       temperature=988.120    |
 | Etotal =816.344    grad(E)=64.836     E(BOND)=244.456    E(ANGL)=424.296    |
 | E(IMPR)=76.571     E(VDW )=19.375     E(CDIH)=28.305     E(NOE )=23.341     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1581.275        E(kin)=820.027       temperature=1022.692   |
 | Etotal =761.248    grad(E)=62.557     E(BOND)=250.755    E(ANGL)=362.616    |
 | E(IMPR)=79.361     E(VDW )=19.796     E(CDIH)=27.891     E(NOE )=20.829     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1597.145        E(kin)=842.875       temperature=1051.186   |
 | Etotal =754.270    grad(E)=63.488     E(BOND)=253.167    E(ANGL)=363.406    |
 | E(IMPR)=68.029     E(VDW )=19.005     E(CDIH)=36.139     E(NOE )=14.524     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1598.718        E(kin)=778.473       temperature=970.869    |
 | Etotal =820.244    grad(E)=63.702     E(BOND)=263.183    E(ANGL)=396.250    |
 | E(IMPR)=76.453     E(VDW )=18.421     E(CDIH)=40.343     E(NOE )=25.594     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1612.933        E(kin)=784.971       temperature=978.973    |
 | Etotal =827.961    grad(E)=63.727     E(BOND)=246.292    E(ANGL)=416.089    |
 | E(IMPR)=80.717     E(VDW )=17.227     E(CDIH)=39.843     E(NOE )=27.793     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1607.312        E(kin)=858.133       temperature=1070.216   |
 | Etotal =749.179    grad(E)=61.920     E(BOND)=247.589    E(ANGL)=355.730    |
 | E(IMPR)=75.297     E(VDW )=17.750     E(CDIH)=33.407     E(NOE )=19.406     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1603.722        E(kin)=797.005       temperature=993.980    |
 | Etotal =806.717    grad(E)=64.731     E(BOND)=242.860    E(ANGL)=421.628    |
 | E(IMPR)=79.927     E(VDW )=20.993     E(CDIH)=27.184     E(NOE )=14.125     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1587.155        E(kin)=797.732       temperature=994.887    |
 | Etotal =789.423    grad(E)=64.816     E(BOND)=267.540    E(ANGL)=371.878    |
 | E(IMPR)=73.033     E(VDW )=21.413     E(CDIH)=24.640     E(NOE )=30.920     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1597.650        E(kin)=846.771       temperature=1056.046   |
 | Etotal =750.879    grad(E)=63.325     E(BOND)=269.613    E(ANGL)=336.585    |
 | E(IMPR)=84.654     E(VDW )=21.209     E(CDIH)=20.869     E(NOE )=17.949     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1583.054        E(kin)=816.313       temperature=1018.061   |
 | Etotal =766.741    grad(E)=63.483     E(BOND)=243.243    E(ANGL)=399.716    |
 | E(IMPR)=54.585     E(VDW )=22.405     E(CDIH)=29.286     E(NOE )=17.507     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1590.152        E(kin)=824.366       temperature=1028.104   |
 | Etotal =765.785    grad(E)=63.721     E(BOND)=246.572    E(ANGL)=376.577    |
 | E(IMPR)=69.236     E(VDW )=23.283     E(CDIH)=21.729     E(NOE )=28.388     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1578.251        E(kin)=766.899       temperature=956.434    |
 | Etotal =811.352    grad(E)=68.016     E(BOND)=270.703    E(ANGL)=407.410    |
 | E(IMPR)=69.632     E(VDW )=21.445     E(CDIH)=24.831     E(NOE )=17.330     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1577.328        E(kin)=845.041       temperature=1053.888   |
 | Etotal =732.288    grad(E)=64.266     E(BOND)=251.266    E(ANGL)=363.745    |
 | E(IMPR)=71.256     E(VDW )=18.510     E(CDIH)=18.145     E(NOE )=9.367      |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1562.478        E(kin)=786.148       temperature=980.441    |
 | Etotal =776.330    grad(E)=67.442     E(BOND)=247.513    E(ANGL)=393.306    |
 | E(IMPR)=77.146     E(VDW )=17.398     E(CDIH)=20.583     E(NOE )=20.384     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1551.113        E(kin)=794.631       temperature=991.019    |
 | Etotal =756.482    grad(E)=65.049     E(BOND)=269.487    E(ANGL)=346.863    |
 | E(IMPR)=87.008     E(VDW )=16.818     E(CDIH)=22.114     E(NOE )=14.192     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1561.773        E(kin)=795.093       temperature=991.595    |
 | Etotal =766.681    grad(E)=64.966     E(BOND)=297.318    E(ANGL)=339.976    |
 | E(IMPR)=75.438     E(VDW )=17.636     E(CDIH)=26.323     E(NOE )=9.990      |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1578.035        E(kin)=790.811       temperature=986.256    |
 | Etotal =787.224    grad(E)=69.339     E(BOND)=317.182    E(ANGL)=334.814    |
 | E(IMPR)=72.649     E(VDW )=19.414     E(CDIH)=18.976     E(NOE )=24.189     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1578.741        E(kin)=732.822       temperature=913.936    |
 | Etotal =845.919    grad(E)=68.333     E(BOND)=316.546    E(ANGL)=376.955    |
 | E(IMPR)=93.194     E(VDW )=21.320     E(CDIH)=26.648     E(NOE )=11.255     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1583.849        E(kin)=752.340       temperature=938.277    |
 | Etotal =831.508    grad(E)=70.064     E(BOND)=310.983    E(ANGL)=347.790    |
 | E(IMPR)=107.361    E(VDW )=21.525     E(CDIH)=25.658     E(NOE )=18.192     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1593.425        E(kin)=813.291       temperature=1014.292   |
 | Etotal =780.134    grad(E)=65.496     E(BOND)=287.046    E(ANGL)=346.504    |
 | E(IMPR)=89.166     E(VDW )=19.224     E(CDIH)=21.469     E(NOE )=16.725     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1562.706        E(kin)=827.152       temperature=1031.579   |
 | Etotal =735.554    grad(E)=63.514     E(BOND)=263.531    E(ANGL)=330.593    |
 | E(IMPR)=81.076     E(VDW )=19.981     E(CDIH)=20.892     E(NOE )=19.482     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1552.537        E(kin)=824.217       temperature=1027.918   |
 | Etotal =728.320    grad(E)=63.796     E(BOND)=246.472    E(ANGL)=354.921    |
 | E(IMPR)=77.030     E(VDW )=21.124     E(CDIH)=18.198     E(NOE )=10.575     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1550.856        E(kin)=786.815       temperature=981.273    |
 | Etotal =764.041    grad(E)=66.406     E(BOND)=271.958    E(ANGL)=369.243    |
 | E(IMPR)=80.372     E(VDW )=21.962     E(CDIH)=15.360     E(NOE )=5.146      |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1544.937        E(kin)=768.816       temperature=958.825    |
 | Etotal =776.121    grad(E)=65.062     E(BOND)=299.622    E(ANGL)=332.693    |
 | E(IMPR)=87.949     E(VDW )=24.181     E(CDIH)=17.589     E(NOE )=14.087     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1562.145        E(kin)=791.607       temperature=987.248    |
 | Etotal =770.538    grad(E)=62.248     E(BOND)=240.786    E(ANGL)=396.506    |
 | E(IMPR)=74.143     E(VDW )=24.012     E(CDIH)=27.409     E(NOE )=7.682      |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1586.679        E(kin)=787.555       temperature=982.195    |
 | Etotal =799.124    grad(E)=65.594     E(BOND)=269.924    E(ANGL)=380.359    |
 | E(IMPR)=86.318     E(VDW )=23.561     E(CDIH)=21.975     E(NOE )=16.988     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1589.061        E(kin)=801.574       temperature=999.679    |
 | Etotal =787.487    grad(E)=63.985     E(BOND)=270.881    E(ANGL)=368.409    |
 | E(IMPR)=84.124     E(VDW )=22.293     E(CDIH)=21.736     E(NOE )=20.044     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1589.273        E(kin)=847.953       temperature=1057.520   |
 | Etotal =741.320    grad(E)=61.915     E(BOND)=262.172    E(ANGL)=335.350    |
 | E(IMPR)=76.845     E(VDW )=23.448     E(CDIH)=25.226     E(NOE )=18.279     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1582.828        E(kin)=793.433       temperature=989.525    |
 | Etotal =789.396    grad(E)=62.468     E(BOND)=250.074    E(ANGL)=403.378    |
 | E(IMPR)=82.255     E(VDW )=22.637     E(CDIH)=23.383     E(NOE )=7.667      |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1572.378        E(kin)=814.836       temperature=1016.218   |
 | Etotal =757.543    grad(E)=63.094     E(BOND)=247.038    E(ANGL)=382.047    |
 | E(IMPR)=56.609     E(VDW )=19.690     E(CDIH)=29.745     E(NOE )=22.414     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1575.496        E(kin)=790.370       temperature=985.705    |
 | Etotal =785.127    grad(E)=64.989     E(BOND)=292.378    E(ANGL)=358.503    |
 | E(IMPR)=68.476     E(VDW )=17.978     E(CDIH)=26.085     E(NOE )=21.707     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1597.027        E(kin)=799.498       temperature=997.090    |
 | Etotal =797.529    grad(E)=65.434     E(BOND)=281.270    E(ANGL)=363.594    |
 | E(IMPR)=93.445     E(VDW )=17.102     E(CDIH)=31.341     E(NOE )=10.777     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1570.755        E(kin)=789.499       temperature=984.619    |
 | Etotal =781.256    grad(E)=64.779     E(BOND)=272.355    E(ANGL)=373.815    |
 | E(IMPR)=70.745     E(VDW )=17.896     E(CDIH)=26.974     E(NOE )=19.472     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1606.215        E(kin)=831.216       temperature=1036.647   |
 | Etotal =774.999    grad(E)=61.362     E(BOND)=253.844    E(ANGL)=376.501    |
 | E(IMPR)=71.103     E(VDW )=20.158     E(CDIH)=36.464     E(NOE )=16.928     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1622.339        E(kin)=800.328       temperature=998.125    |
 | Etotal =822.010    grad(E)=67.451     E(BOND)=313.590    E(ANGL)=359.977    |
 | E(IMPR)=70.026     E(VDW )=21.627     E(CDIH)=43.874     E(NOE )=12.917     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1621.612        E(kin)=781.274       temperature=974.362    |
 | Etotal =840.337    grad(E)=68.556     E(BOND)=313.637    E(ANGL)=377.918    |
 | E(IMPR)=59.833     E(VDW )=23.038     E(CDIH)=46.581     E(NOE )=19.331     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1628.114        E(kin)=784.873       temperature=978.850    |
 | Etotal =843.241    grad(E)=66.687     E(BOND)=286.637    E(ANGL)=394.762    |
 | E(IMPR)=69.456     E(VDW )=22.482     E(CDIH)=40.080     E(NOE )=29.825     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1628.581        E(kin)=803.332       temperature=1001.871   |
 | Etotal =825.249    grad(E)=67.652     E(BOND)=319.636    E(ANGL)=358.971    |
 | E(IMPR)=50.391     E(VDW )=23.258     E(CDIH)=44.093     E(NOE )=28.900     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1598.465        E(kin)=827.104       temperature=1031.519   |
 | Etotal =771.360    grad(E)=64.713     E(BOND)=258.402    E(ANGL)=372.426    |
 | E(IMPR)=71.218     E(VDW )=27.519     E(CDIH)=25.597     E(NOE )=16.198     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1603.831        E(kin)=792.930       temperature=988.898    |
 | Etotal =810.902    grad(E)=63.447     E(BOND)=269.457    E(ANGL)=398.681    |
 | E(IMPR)=72.161     E(VDW )=28.685     E(CDIH)=22.441     E(NOE )=19.477     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1633.269        E(kin)=831.658       temperature=1037.198   |
 | Etotal =801.611    grad(E)=65.591     E(BOND)=262.542    E(ANGL)=394.470    |
 | E(IMPR)=76.654     E(VDW )=29.404     E(CDIH)=21.620     E(NOE )=16.921     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1670.403        E(kin)=855.099       temperature=1066.432   |
 | Etotal =815.304    grad(E)=68.571     E(BOND)=309.672    E(ANGL)=347.694    |
 | E(IMPR)=90.682     E(VDW )=29.829     E(CDIH)=21.746     E(NOE )=15.682     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1621.481        E(kin)=835.117       temperature=1041.512   |
 | Etotal =786.364    grad(E)=64.994     E(BOND)=279.520    E(ANGL)=356.404    |
 | E(IMPR)=87.632     E(VDW )=28.495     E(CDIH)=21.926     E(NOE )=12.387     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1613.343        E(kin)=801.138       temperature=999.136    |
 | Etotal =812.204    grad(E)=67.126     E(BOND)=319.996    E(ANGL)=362.194    |
 | E(IMPR)=60.459     E(VDW )=27.135     E(CDIH)=25.064     E(NOE )=17.356     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1603.235        E(kin)=826.695       temperature=1031.008   |
 | Etotal =776.540    grad(E)=64.739     E(BOND)=263.106    E(ANGL)=365.868    |
 | E(IMPR)=72.217     E(VDW )=25.381     E(CDIH)=35.885     E(NOE )=14.083     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1617.391        E(kin)=764.384       temperature=953.298    |
 | Etotal =853.007    grad(E)=66.708     E(BOND)=289.291    E(ANGL)=378.367    |
 | E(IMPR)=99.501     E(VDW )=24.255     E(CDIH)=44.739     E(NOE )=16.853     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1632.278        E(kin)=839.492       temperature=1046.968   |
 | Etotal =792.786    grad(E)=66.865     E(BOND)=247.825    E(ANGL)=383.416    |
 | E(IMPR)=82.943     E(VDW )=23.159     E(CDIH)=40.278     E(NOE )=15.164     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1611.421        E(kin)=785.768       temperature=979.966    |
 | Etotal =825.654    grad(E)=66.936     E(BOND)=291.256    E(ANGL)=385.240    |
 | E(IMPR)=90.847     E(VDW )=21.989     E(CDIH)=25.352     E(NOE )=10.971     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1588.970        E(kin)=793.990       temperature=990.220    |
 | Etotal =794.980    grad(E)=67.493     E(BOND)=284.856    E(ANGL)=382.080    |
 | E(IMPR)=73.566     E(VDW )=19.252     E(CDIH)=22.227     E(NOE )=12.998     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1601.348        E(kin)=802.340       temperature=1000.634   |
 | Etotal =799.008    grad(E)=67.590     E(BOND)=292.451    E(ANGL)=359.296    |
 | E(IMPR)=84.938     E(VDW )=18.236     E(CDIH)=30.175     E(NOE )=13.912     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1593.555        E(kin)=809.282       temperature=1009.292   |
 | Etotal =784.273    grad(E)=67.903     E(BOND)=276.621    E(ANGL)=372.027    |
 | E(IMPR)=75.837     E(VDW )=17.984     E(CDIH)=33.091     E(NOE )=8.715      |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1590.175        E(kin)=781.276       temperature=974.364    |
 | Etotal =808.899    grad(E)=66.048     E(BOND)=285.542    E(ANGL)=380.604    |
 | E(IMPR)=79.750     E(VDW )=16.470     E(CDIH)=30.681     E(NOE )=15.853     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1576.825        E(kin)=786.197       temperature=980.501    |
 | Etotal =790.628    grad(E)=66.750     E(BOND)=293.714    E(ANGL)=380.006    |
 | E(IMPR)=63.282     E(VDW )=15.868     E(CDIH)=26.750     E(NOE )=11.008     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1570.186        E(kin)=803.744       temperature=1002.385   |
 | Etotal =766.442    grad(E)=65.347     E(BOND)=247.070    E(ANGL)=376.208    |
 | E(IMPR)=85.940     E(VDW )=16.160     E(CDIH)=23.909     E(NOE )=17.156     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1615.997        E(kin)=790.624       temperature=986.023    |
 | Etotal =825.373    grad(E)=67.961     E(BOND)=296.303    E(ANGL)=380.655    |
 | E(IMPR)=86.739     E(VDW )=18.172     E(CDIH)=24.983     E(NOE )=18.522     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1600.889        E(kin)=765.786       temperature=955.046    |
 | Etotal =835.103    grad(E)=68.727     E(BOND)=267.900    E(ANGL)=415.848    |
 | E(IMPR)=81.975     E(VDW )=18.218     E(CDIH)=27.175     E(NOE )=23.986     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1592.821        E(kin)=827.416       temperature=1031.907   |
 | Etotal =765.405    grad(E)=66.033     E(BOND)=260.963    E(ANGL)=359.594    |
 | E(IMPR)=77.500     E(VDW )=18.743     E(CDIH)=25.303     E(NOE )=23.302     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1591.508        E(kin)=813.700       temperature=1014.801   |
 | Etotal =777.808    grad(E)=65.308     E(BOND)=270.748    E(ANGL)=380.284    |
 | E(IMPR)=70.041     E(VDW )=20.093     E(CDIH)=25.383     E(NOE )=11.260     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1598.526        E(kin)=800.370       temperature=998.177    |
 | Etotal =798.156    grad(E)=65.797     E(BOND)=277.535    E(ANGL)=381.805    |
 | E(IMPR)=70.855     E(VDW )=20.543     E(CDIH)=27.298     E(NOE )=20.121     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1602.907        E(kin)=821.005       temperature=1023.912   |
 | Etotal =781.902    grad(E)=66.962     E(BOND)=315.580    E(ANGL)=344.396    |
 | E(IMPR)=66.548     E(VDW )=19.541     E(CDIH)=26.676     E(NOE )=9.162      |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1604.893        E(kin)=821.093       temperature=1024.022   |
 | Etotal =783.800    grad(E)=67.563     E(BOND)=308.963    E(ANGL)=338.885    |
 | E(IMPR)=82.324     E(VDW )=19.035     E(CDIH)=20.796     E(NOE )=13.795     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1578.336        E(kin)=825.162       temperature=1029.097   |
 | Etotal =753.174    grad(E)=67.502     E(BOND)=304.443    E(ANGL)=336.026    |
 | E(IMPR)=54.985     E(VDW )=18.407     E(CDIH)=15.829     E(NOE )=23.484     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1592.383        E(kin)=805.106       temperature=1004.084   |
 | Etotal =787.277    grad(E)=64.523     E(BOND)=237.053    E(ANGL)=407.091    |
 | E(IMPR)=86.504     E(VDW )=17.964     E(CDIH)=20.618     E(NOE )=18.048     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1576.807        E(kin)=843.216       temperature=1051.612   |
 | Etotal =733.591    grad(E)=65.826     E(BOND)=250.399    E(ANGL)=372.092    |
 | E(IMPR)=73.198     E(VDW )=17.267     E(CDIH)=14.236     E(NOE )=6.398      |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1574.348        E(kin)=810.457       temperature=1010.757   |
 | Etotal =763.891    grad(E)=67.145     E(BOND)=264.764    E(ANGL)=372.047    |
 | E(IMPR)=80.102     E(VDW )=15.539     E(CDIH)=24.999     E(NOE )=6.439      |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1583.015        E(kin)=813.208       temperature=1014.188   |
 | Etotal =769.807    grad(E)=65.015     E(BOND)=267.314    E(ANGL)=377.174    |
 | E(IMPR)=74.664     E(VDW )=15.130     E(CDIH)=26.557     E(NOE )=8.967      |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1571.999        E(kin)=797.234       temperature=994.266    |
 | Etotal =774.765    grad(E)=64.999     E(BOND)=248.756    E(ANGL)=402.285    |
 | E(IMPR)=68.108     E(VDW )=15.020     E(CDIH)=21.381     E(NOE )=19.215     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1576.411        E(kin)=801.394       temperature=999.454    |
 | Etotal =775.017    grad(E)=65.033     E(BOND)=245.541    E(ANGL)=384.572    |
 | E(IMPR)=79.914     E(VDW )=15.484     E(CDIH)=24.681     E(NOE )=24.824     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1594.652        E(kin)=850.761       temperature=1061.022   |
 | Etotal =743.891    grad(E)=65.216     E(BOND)=261.076    E(ANGL)=341.357    |
 | E(IMPR)=94.113     E(VDW )=14.763     E(CDIH)=21.959     E(NOE )=10.622     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1586.536        E(kin)=819.483       temperature=1022.014   |
 | Etotal =767.053    grad(E)=65.336     E(BOND)=272.909    E(ANGL)=368.787    |
 | E(IMPR)=72.414     E(VDW )=15.462     E(CDIH)=29.148     E(NOE )=8.333      |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1580.211        E(kin)=781.716       temperature=974.913    |
 | Etotal =798.495    grad(E)=69.356     E(BOND)=295.367    E(ANGL)=365.923    |
 | E(IMPR)=80.128     E(VDW )=15.377     E(CDIH)=29.824     E(NOE )=11.876     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1596.939        E(kin)=769.919       temperature=960.200    |
 | Etotal =827.021    grad(E)=66.255     E(BOND)=261.825    E(ANGL)=394.774    |
 | E(IMPR)=98.594     E(VDW )=16.967     E(CDIH)=35.434     E(NOE )=19.427     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1603.396        E(kin)=808.414       temperature=1008.209   |
 | Etotal =794.981    grad(E)=67.262     E(BOND)=277.288    E(ANGL)=367.661    |
 | E(IMPR)=62.510     E(VDW )=18.160     E(CDIH)=32.891     E(NOE )=36.471     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1623.637        E(kin)=801.609       temperature=999.722    |
 | Etotal =822.029    grad(E)=67.806     E(BOND)=292.825    E(ANGL)=380.565    |
 | E(IMPR)=83.659     E(VDW )=18.045     E(CDIH)=35.260     E(NOE )=11.674     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1630.827        E(kin)=791.345       temperature=986.922    |
 | Etotal =839.482    grad(E)=67.377     E(BOND)=286.063    E(ANGL)=414.711    |
 | E(IMPR)=75.033     E(VDW )=17.737     E(CDIH)=28.541     E(NOE )=17.396     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1589.410        E(kin)=784.264       temperature=978.090    |
 | Etotal =805.146    grad(E)=66.235     E(BOND)=301.359    E(ANGL)=361.348    |
 | E(IMPR)=73.829     E(VDW )=18.101     E(CDIH)=32.545     E(NOE )=17.965     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1580.409        E(kin)=803.295       temperature=1001.825   |
 | Etotal =777.114    grad(E)=65.417     E(BOND)=275.649    E(ANGL)=379.049    |
 | E(IMPR)=63.426     E(VDW )=18.851     E(CDIH)=31.584     E(NOE )=8.554      |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1613.385        E(kin)=856.664       temperature=1068.384   |
 | Etotal =756.721    grad(E)=65.109     E(BOND)=263.785    E(ANGL)=358.780    |
 | E(IMPR)=74.834     E(VDW )=20.707     E(CDIH)=25.200     E(NOE )=13.415     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1608.494        E(kin)=821.419       temperature=1024.428   |
 | Etotal =787.075    grad(E)=63.948     E(BOND)=273.831    E(ANGL)=369.299    |
 | E(IMPR)=84.319     E(VDW )=22.495     E(CDIH)=22.930     E(NOE )=14.201     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1601.023        E(kin)=805.796       temperature=1004.944   |
 | Etotal =795.228    grad(E)=66.085     E(BOND)=255.234    E(ANGL)=396.346    |
 | E(IMPR)=84.768     E(VDW )=22.110     E(CDIH)=21.029     E(NOE )=15.740     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1585.793        E(kin)=810.650       temperature=1010.998   |
 | Etotal =775.143    grad(E)=64.827     E(BOND)=273.757    E(ANGL)=362.287    |
 | E(IMPR)=71.119     E(VDW )=21.152     E(CDIH)=23.267     E(NOE )=23.562     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1603.774        E(kin)=775.842       temperature=967.587    |
 | Etotal =827.933    grad(E)=69.352     E(BOND)=298.402    E(ANGL)=399.139    |
 | E(IMPR)=69.480     E(VDW )=19.331     E(CDIH)=25.842     E(NOE )=15.738     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1594.033        E(kin)=795.954       temperature=992.670    |
 | Etotal =798.079    grad(E)=64.166     E(BOND)=273.157    E(ANGL)=395.249    |
 | E(IMPR)=70.642     E(VDW )=17.369     E(CDIH)=28.113     E(NOE )=13.548     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1596.235        E(kin)=799.954       temperature=997.659    |
 | Etotal =796.280    grad(E)=65.870     E(BOND)=247.955    E(ANGL)=366.918    |
 | E(IMPR)=100.480    E(VDW )=16.159     E(CDIH)=32.419     E(NOE )=32.350     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1598.289        E(kin)=781.265       temperature=974.351    |
 | Etotal =817.024    grad(E)=66.876     E(BOND)=280.848    E(ANGL)=358.998    |
 | E(IMPR)=109.518    E(VDW )=15.990     E(CDIH)=33.841     E(NOE )=17.829     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1612.793        E(kin)=823.441       temperature=1026.950   |
 | Etotal =789.352    grad(E)=64.826     E(BOND)=238.811    E(ANGL)=395.485    |
 | E(IMPR)=84.142     E(VDW )=15.818     E(CDIH)=31.118     E(NOE )=23.978     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1610.308        E(kin)=774.995       temperature=966.531    |
 | Etotal =835.313    grad(E)=66.999     E(BOND)=259.652    E(ANGL)=422.692    |
 | E(IMPR)=90.659     E(VDW )=15.075     E(CDIH)=29.470     E(NOE )=17.764     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1605.424        E(kin)=821.116       temperature=1024.051   |
 | Etotal =784.308    grad(E)=66.421     E(BOND)=279.057    E(ANGL)=362.657    |
 | E(IMPR)=79.118     E(VDW )=13.684     E(CDIH)=24.664     E(NOE )=25.127     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1561.580        E(kin)=764.073       temperature=952.910    |
 | Etotal =797.507    grad(E)=66.425     E(BOND)=282.921    E(ANGL)=367.392    |
 | E(IMPR)=98.620     E(VDW )=14.268     E(CDIH)=14.719     E(NOE )=19.586     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1573.766        E(kin)=779.384       temperature=972.004    |
 | Etotal =794.382    grad(E)=64.559     E(BOND)=278.361    E(ANGL)=390.521    |
 | E(IMPR)=77.526     E(VDW )=15.042     E(CDIH)=15.905     E(NOE )=17.027     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1577.418        E(kin)=826.636       temperature=1030.935   |
 | Etotal =750.782    grad(E)=61.753     E(BOND)=228.829    E(ANGL)=394.740    |
 | E(IMPR)=72.513     E(VDW )=16.522     E(CDIH)=22.685     E(NOE )=15.493     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1580.535        E(kin)=812.327       temperature=1013.090   |
 | Etotal =768.208    grad(E)=64.392     E(BOND)=240.450    E(ANGL)=398.301    |
 | E(IMPR)=71.297     E(VDW )=16.502     E(CDIH)=20.163     E(NOE )=21.495     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1580.542        E(kin)=787.792       temperature=982.491    |
 | Etotal =792.749    grad(E)=66.949     E(BOND)=283.047    E(ANGL)=359.076    |
 | E(IMPR)=101.811    E(VDW )=16.373     E(CDIH)=19.924     E(NOE )=12.519     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1578.286        E(kin)=813.454       temperature=1014.495   |
 | Etotal =764.832    grad(E)=66.130     E(BOND)=263.227    E(ANGL)=357.479    |
 | E(IMPR)=96.796     E(VDW )=14.639     E(CDIH)=22.719     E(NOE )=9.972      |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1573.529        E(kin)=784.251       temperature=978.074    |
 | Etotal =789.279    grad(E)=67.381     E(BOND)=296.256    E(ANGL)=364.386    |
 | E(IMPR)=66.728     E(VDW )=15.413     E(CDIH)=26.044     E(NOE )=20.451     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1563.774        E(kin)=775.944       temperature=967.715    |
 | Etotal =787.829    grad(E)=68.118     E(BOND)=293.230    E(ANGL)=362.431    |
 | E(IMPR)=81.333     E(VDW )=16.107     E(CDIH)=16.671     E(NOE )=18.057     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1595.481        E(kin)=811.803       temperature=1012.436   |
 | Etotal =783.678    grad(E)=65.910     E(BOND)=241.234    E(ANGL)=380.132    |
 | E(IMPR)=83.085     E(VDW )=15.172     E(CDIH)=27.779     E(NOE )=36.276     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1571.882        E(kin)=823.750       temperature=1027.335   |
 | Etotal =748.132    grad(E)=66.652     E(BOND)=257.669    E(ANGL)=369.107    |
 | E(IMPR)=58.316     E(VDW )=16.907     E(CDIH)=31.330     E(NOE )=14.802     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1595.453        E(kin)=821.839       temperature=1024.953   |
 | Etotal =773.614    grad(E)=67.326     E(BOND)=294.657    E(ANGL)=339.752    |
 | E(IMPR)=76.018     E(VDW )=18.608     E(CDIH)=24.642     E(NOE )=19.937     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1574.349        E(kin)=848.374       temperature=1058.045   |
 | Etotal =725.975    grad(E)=64.615     E(BOND)=231.507    E(ANGL)=352.288    |
 | E(IMPR)=85.870     E(VDW )=18.498     E(CDIH)=23.526     E(NOE )=14.288     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1574.929        E(kin)=816.083       temperature=1017.773   |
 | Etotal =758.846    grad(E)=64.791     E(BOND)=286.649    E(ANGL)=334.124    |
 | E(IMPR)=72.588     E(VDW )=18.240     E(CDIH)=27.666     E(NOE )=19.579     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1593.305        E(kin)=813.251       temperature=1014.241   |
 | Etotal =780.055    grad(E)=65.094     E(BOND)=235.927    E(ANGL)=385.923    |
 | E(IMPR)=80.688     E(VDW )=18.607     E(CDIH)=27.696     E(NOE )=31.214     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1600.800        E(kin)=822.635       temperature=1025.945   |
 | Etotal =778.165    grad(E)=66.120     E(BOND)=303.705    E(ANGL)=326.591    |
 | E(IMPR)=73.980     E(VDW )=18.274     E(CDIH)=25.549     E(NOE )=30.065     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1567.015        E(kin)=807.376       temperature=1006.915   |
 | Etotal =759.639    grad(E)=66.635     E(BOND)=254.162    E(ANGL)=376.408    |
 | E(IMPR)=65.629     E(VDW )=17.172     E(CDIH)=21.667     E(NOE )=24.601     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1581.512        E(kin)=797.293       temperature=994.340    |
 | Etotal =784.220    grad(E)=67.979     E(BOND)=247.103    E(ANGL)=395.385    |
 | E(IMPR)=79.552     E(VDW )=16.746     E(CDIH)=31.483     E(NOE )=13.951     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1606.357        E(kin)=787.274       temperature=981.845    |
 | Etotal =819.082    grad(E)=66.552     E(BOND)=313.707    E(ANGL)=337.169    |
 | E(IMPR)=91.248     E(VDW )=16.165     E(CDIH)=43.294     E(NOE )=17.500     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1602.642        E(kin)=773.739       temperature=964.965    |
 | Etotal =828.903    grad(E)=66.420     E(BOND)=269.882    E(ANGL)=382.004    |
 | E(IMPR)=108.636    E(VDW )=15.675     E(CDIH)=34.847     E(NOE )=17.858     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1582.962        E(kin)=851.490       temperature=1061.931   |
 | Etotal =731.472    grad(E)=65.157     E(BOND)=249.584    E(ANGL)=355.062    |
 | E(IMPR)=68.449     E(VDW )=17.732     E(CDIH)=29.237     E(NOE )=11.408     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1592.151        E(kin)=814.083       temperature=1015.279   |
 | Etotal =778.068    grad(E)=65.126     E(BOND)=258.918    E(ANGL)=364.198    |
 | E(IMPR)=78.589     E(VDW )=19.978     E(CDIH)=32.986     E(NOE )=23.398     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1592.338        E(kin)=808.719       temperature=1008.590   |
 | Etotal =783.619    grad(E)=66.910     E(BOND)=278.451    E(ANGL)=357.223    |
 | E(IMPR)=82.911     E(VDW )=21.552     E(CDIH)=28.529     E(NOE )=14.954     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1595.544        E(kin)=801.187       temperature=999.196    |
 | Etotal =794.357    grad(E)=66.747     E(BOND)=271.369    E(ANGL)=376.928    |
 | E(IMPR)=80.001     E(VDW )=20.946     E(CDIH)=36.440     E(NOE )=8.673      |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1607.681        E(kin)=852.460       temperature=1063.141   |
 | Etotal =755.221    grad(E)=63.997     E(BOND)=251.638    E(ANGL)=349.891    |
 | E(IMPR)=84.302     E(VDW )=21.224     E(CDIH)=31.801     E(NOE )=16.366     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1553.112        E(kin)=828.602       temperature=1033.387   |
 | Etotal =724.510    grad(E)=64.745     E(BOND)=230.913    E(ANGL)=367.899    |
 | E(IMPR)=75.138     E(VDW )=17.756     E(CDIH)=18.364     E(NOE )=14.440     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1594.726        E(kin)=829.961       temperature=1035.081   |
 | Etotal =764.765    grad(E)=69.918     E(BOND)=278.094    E(ANGL)=345.287    |
 | E(IMPR)=81.619     E(VDW )=15.651     E(CDIH)=20.524     E(NOE )=23.591     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1580.488        E(kin)=771.624       temperature=962.327    |
 | Etotal =808.864    grad(E)=68.258     E(BOND)=276.999    E(ANGL)=394.853    |
 | E(IMPR)=79.071     E(VDW )=16.013     E(CDIH)=31.657     E(NOE )=10.272     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1599.338        E(kin)=803.028       temperature=1001.492   |
 | Etotal =796.310    grad(E)=67.089     E(BOND)=287.163    E(ANGL)=372.900    |
 | E(IMPR)=76.445     E(VDW )=15.227     E(CDIH)=31.251     E(NOE )=13.325     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1565.353        E(kin)=830.470       temperature=1035.716   |
 | Etotal =734.883    grad(E)=64.751     E(BOND)=260.558    E(ANGL)=355.216    |
 | E(IMPR)=61.744     E(VDW )=15.641     E(CDIH)=30.875     E(NOE )=10.849     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1584.725        E(kin)=800.334       temperature=998.132    |
 | Etotal =784.391    grad(E)=67.824     E(BOND)=293.738    E(ANGL)=350.751    |
 | E(IMPR)=74.812     E(VDW )=17.440     E(CDIH)=33.194     E(NOE )=14.456     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1601.710        E(kin)=808.327       temperature=1008.101   |
 | Etotal =793.383    grad(E)=69.683     E(BOND)=291.417    E(ANGL)=379.539    |
 | E(IMPR)=57.713     E(VDW )=18.399     E(CDIH)=26.517     E(NOE )=19.799     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1608.500        E(kin)=789.085       temperature=984.103    |
 | Etotal =819.415    grad(E)=67.866     E(BOND)=277.160    E(ANGL)=403.904    |
 | E(IMPR)=72.348     E(VDW )=18.504     E(CDIH)=28.386     E(NOE )=19.114     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1583.483        E(kin)=814.621       temperature=1015.950   |
 | Etotal =768.862    grad(E)=66.254     E(BOND)=263.423    E(ANGL)=372.830    |
 | E(IMPR)=66.928     E(VDW )=17.820     E(CDIH)=35.366     E(NOE )=12.495     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1602.155        E(kin)=781.455       temperature=974.588    |
 | Etotal =820.700    grad(E)=69.130     E(BOND)=272.978    E(ANGL)=405.313    |
 | E(IMPR)=77.233     E(VDW )=14.832     E(CDIH)=35.511     E(NOE )=14.833     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1588.133        E(kin)=767.624       temperature=957.338    |
 | Etotal =820.509    grad(E)=68.062     E(BOND)=252.170    E(ANGL)=411.669    |
 | E(IMPR)=96.554     E(VDW )=14.451     E(CDIH)=27.781     E(NOE )=17.882     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1557.968        E(kin)=866.371       temperature=1080.490   |
 | Etotal =691.597    grad(E)=61.159     E(BOND)=216.315    E(ANGL)=349.029    |
 | E(IMPR)=77.463     E(VDW )=13.126     E(CDIH)=26.226     E(NOE )=9.437      |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1552.945        E(kin)=798.493       temperature=995.837    |
 | Etotal =754.452    grad(E)=68.940     E(BOND)=275.535    E(ANGL)=351.846    |
 | E(IMPR)=72.453     E(VDW )=13.910     E(CDIH)=24.523     E(NOE )=16.185     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1560.316        E(kin)=804.191       temperature=1002.942   |
 | Etotal =756.125    grad(E)=65.797     E(BOND)=292.986    E(ANGL)=349.045    |
 | E(IMPR)=58.490     E(VDW )=15.213     E(CDIH)=27.008     E(NOE )=13.382     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1553.907        E(kin)=806.555       temperature=1005.891   |
 | Etotal =747.351    grad(E)=70.156     E(BOND)=280.081    E(ANGL)=343.347    |
 | E(IMPR)=63.155     E(VDW )=15.898     E(CDIH)=30.332     E(NOE )=14.538     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1556.576        E(kin)=764.743       temperature=953.745    |
 | Etotal =791.833    grad(E)=69.942     E(BOND)=302.975    E(ANGL)=363.017    |
 | E(IMPR)=70.920     E(VDW )=16.810     E(CDIH)=26.539     E(NOE )=11.572     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1569.438        E(kin)=830.586       temperature=1035.860   |
 | Etotal =738.852    grad(E)=65.789     E(BOND)=254.003    E(ANGL)=353.366    |
 | E(IMPR)=71.128     E(VDW )=17.736     E(CDIH)=31.448     E(NOE )=11.172     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1564.030        E(kin)=774.576       temperature=966.009    |
 | Etotal =789.454    grad(E)=70.029     E(BOND)=272.701    E(ANGL)=381.586    |
 | E(IMPR)=82.751     E(VDW )=18.033     E(CDIH)=28.070     E(NOE )=6.311      |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1573.585        E(kin)=808.291       temperature=1008.056   |
 | Etotal =765.294    grad(E)=67.225     E(BOND)=258.646    E(ANGL)=362.032    |
 | E(IMPR)=68.027     E(VDW )=21.179     E(CDIH)=29.367     E(NOE )=26.042     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1576.303        E(kin)=809.338       temperature=1009.361   |
 | Etotal =766.965    grad(E)=65.874     E(BOND)=268.553    E(ANGL)=348.361    |
 | E(IMPR)=86.653     E(VDW )=22.173     E(CDIH)=24.636     E(NOE )=16.589     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1567.120        E(kin)=828.563       temperature=1033.338   |
 | Etotal =738.557    grad(E)=64.184     E(BOND)=243.511    E(ANGL)=344.478    |
 | E(IMPR)=86.508     E(VDW )=22.127     E(CDIH)=31.990     E(NOE )=9.943      |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1608.262        E(kin)=797.003       temperature=993.978    |
 | Etotal =811.259    grad(E)=68.161     E(BOND)=306.238    E(ANGL)=342.635    |
 | E(IMPR)=83.859     E(VDW )=19.814     E(CDIH)=36.265     E(NOE )=22.448     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1591.994        E(kin)=802.299       temperature=1000.583   |
 | Etotal =789.695    grad(E)=66.343     E(BOND)=261.715    E(ANGL)=350.569    |
 | E(IMPR)=96.272     E(VDW )=18.267     E(CDIH)=35.708     E(NOE )=27.164     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1609.627        E(kin)=788.696       temperature=983.618    |
 | Etotal =820.931    grad(E)=69.405     E(BOND)=289.767    E(ANGL)=381.425    |
 | E(IMPR)=84.070     E(VDW )=17.225     E(CDIH)=35.803     E(NOE )=12.641     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1586.759        E(kin)=772.363       temperature=963.248    |
 | Etotal =814.397    grad(E)=66.691     E(BOND)=299.087    E(ANGL)=358.551    |
 | E(IMPR)=82.200     E(VDW )=16.505     E(CDIH)=38.514     E(NOE )=19.540     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1602.119        E(kin)=808.923       temperature=1008.844   |
 | Etotal =793.196    grad(E)=67.153     E(BOND)=241.938    E(ANGL)=397.205    |
 | E(IMPR)=83.767     E(VDW )=16.273     E(CDIH)=40.655     E(NOE )=13.357     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1617.425        E(kin)=787.452       temperature=982.066    |
 | Etotal =829.973    grad(E)=66.786     E(BOND)=272.015    E(ANGL)=373.433    |
 | E(IMPR)=97.445     E(VDW )=16.660     E(CDIH)=41.737     E(NOE )=28.684     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1631.593        E(kin)=801.278       temperature=999.310    |
 | Etotal =830.315    grad(E)=70.927     E(BOND)=281.354    E(ANGL)=366.074    |
 | E(IMPR)=103.474    E(VDW )=16.744     E(CDIH)=46.860     E(NOE )=15.810     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1604.020        E(kin)=792.242       temperature=988.040    |
 | Etotal =811.778    grad(E)=66.983     E(BOND)=262.797    E(ANGL)=379.046    |
 | E(IMPR)=89.344     E(VDW )=15.622     E(CDIH)=39.878     E(NOE )=25.092     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1622.796        E(kin)=780.370       temperature=973.234    |
 | Etotal =842.426    grad(E)=72.477     E(BOND)=312.687    E(ANGL)=386.239    |
 | E(IMPR)=78.007     E(VDW )=17.272     E(CDIH)=32.445     E(NOE )=15.775     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1577.063        E(kin)=797.278       temperature=994.321    |
 | Etotal =779.785    grad(E)=65.769     E(BOND)=262.071    E(ANGL)=377.044    |
 | E(IMPR)=74.959     E(VDW )=17.639     E(CDIH)=33.901     E(NOE )=14.170     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1587.376        E(kin)=825.230       temperature=1029.181   |
 | Etotal =762.146    grad(E)=67.468     E(BOND)=256.493    E(ANGL)=368.927    |
 | E(IMPR)=72.497     E(VDW )=19.627     E(CDIH)=34.857     E(NOE )=9.743      |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1596.875        E(kin)=810.261       temperature=1010.512   |
 | Etotal =786.614    grad(E)=68.174     E(BOND)=276.667    E(ANGL)=351.650    |
 | E(IMPR)=83.642     E(VDW )=21.693     E(CDIH)=39.781     E(NOE )=13.180     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1568.570        E(kin)=787.694       temperature=982.369    |
 | Etotal =780.875    grad(E)=68.488     E(BOND)=263.125    E(ANGL)=355.296    |
 | E(IMPR)=95.602     E(VDW )=23.442     E(CDIH)=29.995     E(NOE )=13.415     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1599.976        E(kin)=815.822       temperature=1017.448   |
 | Etotal =784.154    grad(E)=65.832     E(BOND)=289.807    E(ANGL)=346.223    |
 | E(IMPR)=77.532     E(VDW )=24.760     E(CDIH)=30.131     E(NOE )=15.700     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1586.167        E(kin)=821.886       temperature=1025.010   |
 | Etotal =764.282    grad(E)=66.907     E(BOND)=245.206    E(ANGL)=373.028    |
 | E(IMPR)=82.778     E(VDW )=23.486     E(CDIH)=27.232     E(NOE )=12.552     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1577.752        E(kin)=784.998       temperature=979.006    |
 | Etotal =792.755    grad(E)=70.379     E(BOND)=279.284    E(ANGL)=368.466    |
 | E(IMPR)=80.312     E(VDW )=23.068     E(CDIH)=27.082     E(NOE )=14.542     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1599.728        E(kin)=792.433       temperature=988.279    |
 | Etotal =807.296    grad(E)=67.509     E(BOND)=280.008    E(ANGL)=376.538    |
 | E(IMPR)=80.892     E(VDW )=20.980     E(CDIH)=26.940     E(NOE )=21.938     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2850.323        E(kin)=843.588       temperature=1052.076   |
 | Etotal =2006.735   grad(E)=156.221    E(BOND)=248.690    E(ANGL)=889.588    |
 | E(IMPR)=805.483    E(VDW )=19.806     E(CDIH)=28.814     E(NOE )=14.355     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1794.262        E(kin)=857.776       temperature=1069.771   |
 | Etotal =936.486    grad(E)=104.199    E(BOND)=247.765    E(ANGL)=392.670    |
 | E(IMPR)=218.384    E(VDW )=18.425     E(CDIH)=30.386     E(NOE )=28.857     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1726.737        E(kin)=784.535       temperature=978.429    |
 | Etotal =942.202    grad(E)=102.060    E(BOND)=258.649    E(ANGL)=392.337    |
 | E(IMPR)=223.695    E(VDW )=17.237     E(CDIH)=28.231     E(NOE )=22.053     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1726.821        E(kin)=778.138       temperature=970.451    |
 | Etotal =948.683    grad(E)=104.179    E(BOND)=246.555    E(ANGL)=449.697    |
 | E(IMPR)=195.766    E(VDW )=17.116     E(CDIH)=24.781     E(NOE )=14.768     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1709.021        E(kin)=796.397       temperature=993.223    |
 | Etotal =912.624    grad(E)=108.347    E(BOND)=243.672    E(ANGL)=428.012    |
 | E(IMPR)=175.784    E(VDW )=16.397     E(CDIH)=31.055     E(NOE )=17.703     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1722.404        E(kin)=791.267       temperature=986.825    |
 | Etotal =931.137    grad(E)=102.614    E(BOND)=291.657    E(ANGL)=391.451    |
 | E(IMPR)=178.704    E(VDW )=17.322     E(CDIH)=29.786     E(NOE )=22.217     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1727.085        E(kin)=819.316       temperature=1021.806   |
 | Etotal =907.768    grad(E)=103.576    E(BOND)=247.189    E(ANGL)=466.013    |
 | E(IMPR)=130.181    E(VDW )=17.901     E(CDIH)=24.449     E(NOE )=22.036     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1719.800        E(kin)=780.527       temperature=973.430    |
 | Etotal =939.273    grad(E)=105.080    E(BOND)=299.629    E(ANGL)=398.777    |
 | E(IMPR)=172.527    E(VDW )=19.750     E(CDIH)=21.765     E(NOE )=26.825     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1705.191        E(kin)=814.531       temperature=1015.837   |
 | Etotal =890.661    grad(E)=103.043    E(BOND)=298.578    E(ANGL)=398.229    |
 | E(IMPR)=121.175    E(VDW )=20.070     E(CDIH)=31.100     E(NOE )=21.509     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1703.099        E(kin)=788.928       temperature=983.907    |
 | Etotal =914.171    grad(E)=100.123    E(BOND)=281.957    E(ANGL)=414.976    |
 | E(IMPR)=140.282    E(VDW )=20.987     E(CDIH)=35.782     E(NOE )=20.186     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1729.142        E(kin)=793.886       temperature=990.091    |
 | Etotal =935.255    grad(E)=100.802    E(BOND)=285.815    E(ANGL)=431.087    |
 | E(IMPR)=140.811    E(VDW )=21.664     E(CDIH)=34.836     E(NOE )=21.042     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1729.373        E(kin)=790.213       temperature=985.509    |
 | Etotal =939.160    grad(E)=102.803    E(BOND)=279.573    E(ANGL)=447.353    |
 | E(IMPR)=131.833    E(VDW )=23.373     E(CDIH)=36.025     E(NOE )=21.004     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1723.564        E(kin)=779.102       temperature=971.653    |
 | Etotal =944.462    grad(E)=104.354    E(BOND)=278.229    E(ANGL)=422.098    |
 | E(IMPR)=167.127    E(VDW )=24.784     E(CDIH)=31.714     E(NOE )=20.509     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1715.350        E(kin)=828.122       temperature=1032.788   |
 | Etotal =887.228    grad(E)=96.978     E(BOND)=249.850    E(ANGL)=450.427    |
 | E(IMPR)=107.613    E(VDW )=27.048     E(CDIH)=31.421     E(NOE )=20.869     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1744.324        E(kin)=798.689       temperature=996.081    |
 | Etotal =945.635    grad(E)=98.901     E(BOND)=274.396    E(ANGL)=455.773    |
 | E(IMPR)=133.214    E(VDW )=26.227     E(CDIH)=35.301     E(NOE )=20.725     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1753.730        E(kin)=800.595       temperature=998.458    |
 | Etotal =953.135    grad(E)=106.759    E(BOND)=313.400    E(ANGL)=426.802    |
 | E(IMPR)=138.795    E(VDW )=27.055     E(CDIH)=28.683     E(NOE )=18.400     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1720.593        E(kin)=814.905       temperature=1016.305   |
 | Etotal =905.688    grad(E)=101.727    E(BOND)=326.161    E(ANGL)=403.488    |
 | E(IMPR)=108.078    E(VDW )=26.093     E(CDIH)=21.501     E(NOE )=20.366     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1689.234        E(kin)=783.714       temperature=977.405    |
 | Etotal =905.520    grad(E)=99.119     E(BOND)=283.964    E(ANGL)=429.525    |
 | E(IMPR)=132.295    E(VDW )=25.784     E(CDIH)=18.841     E(NOE )=15.111     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1709.356        E(kin)=823.969       temperature=1027.609   |
 | Etotal =885.387    grad(E)=102.721    E(BOND)=273.712    E(ANGL)=443.769    |
 | E(IMPR)=103.743    E(VDW )=26.159     E(CDIH)=19.746     E(NOE )=18.259     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1728.245        E(kin)=810.304       temperature=1010.566   |
 | Etotal =917.941    grad(E)=103.382    E(BOND)=272.031    E(ANGL)=453.866    |
 | E(IMPR)=123.609    E(VDW )=28.746     E(CDIH)=19.723     E(NOE )=19.967     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1733.097        E(kin)=737.607       temperature=919.903    |
 | Etotal =995.490    grad(E)=107.933    E(BOND)=314.441    E(ANGL)=487.890    |
 | E(IMPR)=126.293    E(VDW )=29.366     E(CDIH)=17.849     E(NOE )=19.652     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1722.736        E(kin)=788.875       temperature=983.842    |
 | Etotal =933.861    grad(E)=104.215    E(BOND)=333.034    E(ANGL)=431.776    |
 | E(IMPR)=94.412     E(VDW )=28.741     E(CDIH)=15.132     E(NOE )=30.766     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1720.675        E(kin)=767.219       temperature=956.833    |
 | Etotal =953.457    grad(E)=103.958    E(BOND)=323.158    E(ANGL)=458.630    |
 | E(IMPR)=104.738    E(VDW )=29.116     E(CDIH)=18.751     E(NOE )=19.063     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1727.552        E(kin)=815.715       temperature=1017.314   |
 | Etotal =911.837    grad(E)=102.343    E(BOND)=271.928    E(ANGL)=468.927    |
 | E(IMPR)=101.831    E(VDW )=29.087     E(CDIH)=24.873     E(NOE )=15.192     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1738.554        E(kin)=827.087       temperature=1031.497   |
 | Etotal =911.467    grad(E)=101.779    E(BOND)=275.104    E(ANGL)=437.082    |
 | E(IMPR)=129.910    E(VDW )=30.252     E(CDIH)=23.762     E(NOE )=15.356     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1723.268        E(kin)=843.818       temperature=1052.364   |
 | Etotal =879.449    grad(E)=98.011     E(BOND)=278.068    E(ANGL)=402.835    |
 | E(IMPR)=133.289    E(VDW )=30.920     E(CDIH)=22.757     E(NOE )=11.580     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1725.175        E(kin)=818.734       temperature=1021.079   |
 | Etotal =906.441    grad(E)=105.188    E(BOND)=261.942    E(ANGL)=438.581    |
 | E(IMPR)=142.593    E(VDW )=29.349     E(CDIH)=19.040     E(NOE )=14.935     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1719.992        E(kin)=778.607       temperature=971.036    |
 | Etotal =941.385    grad(E)=106.031    E(BOND)=324.638    E(ANGL)=415.362    |
 | E(IMPR)=135.194    E(VDW )=27.372     E(CDIH)=19.259     E(NOE )=19.560     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1715.408        E(kin)=790.022       temperature=985.272    |
 | Etotal =925.387    grad(E)=103.397    E(BOND)=283.549    E(ANGL)=484.361    |
 | E(IMPR)=96.557     E(VDW )=25.137     E(CDIH)=19.474     E(NOE )=16.310     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1709.171        E(kin)=836.655       temperature=1043.430   |
 | Etotal =872.517    grad(E)=97.503     E(BOND)=272.887    E(ANGL)=397.942    |
 | E(IMPR)=129.362    E(VDW )=21.857     E(CDIH)=22.039     E(NOE )=28.429     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1708.962        E(kin)=810.850       temperature=1011.247   |
 | Etotal =898.112    grad(E)=101.663    E(BOND)=287.713    E(ANGL)=420.695    |
 | E(IMPR)=125.380    E(VDW )=19.194     E(CDIH)=22.212     E(NOE )=22.919     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1679.679        E(kin)=822.999       temperature=1026.399   |
 | Etotal =856.680    grad(E)=98.279     E(BOND)=250.776    E(ANGL)=425.893    |
 | E(IMPR)=119.768    E(VDW )=16.586     E(CDIH)=23.488     E(NOE )=20.169     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1702.552        E(kin)=796.089       temperature=992.838    |
 | Etotal =906.463    grad(E)=107.367    E(BOND)=247.659    E(ANGL)=442.145    |
 | E(IMPR)=157.569    E(VDW )=16.424     E(CDIH)=24.383     E(NOE )=18.285     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1722.238        E(kin)=816.506       temperature=1018.301   |
 | Etotal =905.732    grad(E)=101.492    E(BOND)=265.427    E(ANGL)=447.790    |
 | E(IMPR)=127.177    E(VDW )=15.521     E(CDIH)=28.070     E(NOE )=21.746     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1704.501        E(kin)=821.437       temperature=1024.451   |
 | Etotal =883.064    grad(E)=96.451     E(BOND)=260.649    E(ANGL)=447.801    |
 | E(IMPR)=114.801    E(VDW )=15.083     E(CDIH)=26.655     E(NOE )=18.074     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1719.878        E(kin)=809.371       temperature=1009.403   |
 | Etotal =910.507    grad(E)=102.113    E(BOND)=318.342    E(ANGL)=413.403    |
 | E(IMPR)=120.702    E(VDW )=15.389     E(CDIH)=25.976     E(NOE )=16.695     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1740.819        E(kin)=811.146       temperature=1011.617   |
 | Etotal =929.673    grad(E)=106.031    E(BOND)=344.177    E(ANGL)=437.730    |
 | E(IMPR)=86.988     E(VDW )=14.611     E(CDIH)=28.801     E(NOE )=17.366     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1687.594        E(kin)=837.044       temperature=1043.915   |
 | Etotal =850.550    grad(E)=95.572     E(BOND)=289.230    E(ANGL)=372.304    |
 | E(IMPR)=121.725    E(VDW )=16.034     E(CDIH)=26.519     E(NOE )=24.738     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1711.756        E(kin)=798.601       temperature=995.971    |
 | Etotal =913.155    grad(E)=102.997    E(BOND)=326.156    E(ANGL)=430.522    |
 | E(IMPR)=100.880    E(VDW )=17.664     E(CDIH)=20.201     E(NOE )=17.733     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1701.051        E(kin)=803.797       temperature=1002.451   |
 | Etotal =897.254    grad(E)=103.596    E(BOND)=320.282    E(ANGL)=400.424    |
 | E(IMPR)=114.001    E(VDW )=20.053     E(CDIH)=22.223     E(NOE )=20.271     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1716.780        E(kin)=818.065       temperature=1020.245   |
 | Etotal =898.715    grad(E)=101.211    E(BOND)=264.003    E(ANGL)=427.188    |
 | E(IMPR)=144.379    E(VDW )=20.914     E(CDIH)=25.060     E(NOE )=17.172     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1701.665        E(kin)=782.548       temperature=975.950    |
 | Etotal =919.117    grad(E)=100.170    E(BOND)=312.590    E(ANGL)=454.823    |
 | E(IMPR)=89.944     E(VDW )=21.075     E(CDIH)=19.879     E(NOE )=20.807     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1694.085        E(kin)=797.562       temperature=994.676    |
 | Etotal =896.522    grad(E)=99.423     E(BOND)=272.248    E(ANGL)=447.805    |
 | E(IMPR)=117.527    E(VDW )=21.356     E(CDIH)=14.495     E(NOE )=23.092     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1682.730        E(kin)=835.703       temperature=1042.243   |
 | Etotal =847.027    grad(E)=93.642     E(BOND)=255.601    E(ANGL)=410.960    |
 | E(IMPR)=121.675    E(VDW )=20.818     E(CDIH)=21.134     E(NOE )=16.840     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1703.406        E(kin)=798.105       temperature=995.352    |
 | Etotal =905.301    grad(E)=98.048     E(BOND)=303.059    E(ANGL)=411.704    |
 | E(IMPR)=117.090    E(VDW )=21.971     E(CDIH)=28.520     E(NOE )=22.957     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1709.792        E(kin)=773.112       temperature=964.182    |
 | Etotal =936.680    grad(E)=101.440    E(BOND)=299.366    E(ANGL)=473.317    |
 | E(IMPR)=102.298    E(VDW )=22.238     E(CDIH)=27.900     E(NOE )=11.562     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1718.640        E(kin)=814.835       temperature=1016.217   |
 | Etotal =903.805    grad(E)=97.709     E(BOND)=310.122    E(ANGL)=400.308    |
 | E(IMPR)=118.004    E(VDW )=22.452     E(CDIH)=27.212     E(NOE )=25.707     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1752.166        E(kin)=808.866       temperature=1008.773   |
 | Etotal =943.300    grad(E)=104.111    E(BOND)=352.530    E(ANGL)=414.940    |
 | E(IMPR)=108.125    E(VDW )=23.212     E(CDIH)=24.381     E(NOE )=20.113     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1708.204        E(kin)=799.433       temperature=997.009    |
 | Etotal =908.771    grad(E)=100.398    E(BOND)=300.024    E(ANGL)=426.944    |
 | E(IMPR)=114.027    E(VDW )=25.150     E(CDIH)=26.178     E(NOE )=16.447     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1718.774        E(kin)=793.615       temperature=989.753    |
 | Etotal =925.158    grad(E)=105.435    E(BOND)=293.445    E(ANGL)=428.814    |
 | E(IMPR)=142.844    E(VDW )=25.186     E(CDIH)=24.165     E(NOE )=10.705     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1718.461        E(kin)=779.237       temperature=971.822    |
 | Etotal =939.223    grad(E)=103.051    E(BOND)=319.007    E(ANGL)=455.573    |
 | E(IMPR)=106.824    E(VDW )=24.207     E(CDIH)=19.886     E(NOE )=13.726     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1697.977        E(kin)=814.302       temperature=1015.553   |
 | Etotal =883.675    grad(E)=100.117    E(BOND)=237.839    E(ANGL)=465.702    |
 | E(IMPR)=117.743    E(VDW )=24.668     E(CDIH)=17.155     E(NOE )=20.569     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1702.010        E(kin)=787.391       temperature=981.991    |
 | Etotal =914.619    grad(E)=102.230    E(BOND)=312.160    E(ANGL)=402.765    |
 | E(IMPR)=130.924    E(VDW )=22.321     E(CDIH)=18.672     E(NOE )=27.777     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1708.797        E(kin)=795.180       temperature=991.705    |
 | Etotal =913.617    grad(E)=102.133    E(BOND)=293.700    E(ANGL)=413.565    |
 | E(IMPR)=145.293    E(VDW )=21.573     E(CDIH)=16.935     E(NOE )=22.551     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1700.601        E(kin)=785.961       temperature=980.207    |
 | Etotal =914.640    grad(E)=105.109    E(BOND)=327.085    E(ANGL)=389.000    |
 | E(IMPR)=140.884    E(VDW )=21.517     E(CDIH)=15.537     E(NOE )=20.617     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1722.844        E(kin)=781.521       temperature=974.670    |
 | Etotal =941.323    grad(E)=107.889    E(BOND)=294.737    E(ANGL)=417.153    |
 | E(IMPR)=150.300    E(VDW )=22.412     E(CDIH)=25.585     E(NOE )=31.136     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1732.731        E(kin)=804.827       temperature=1003.735   |
 | Etotal =927.904    grad(E)=106.813    E(BOND)=297.958    E(ANGL)=422.887    |
 | E(IMPR)=139.395    E(VDW )=21.775     E(CDIH)=23.907     E(NOE )=21.983     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1706.475        E(kin)=851.431       temperature=1061.857   |
 | Etotal =855.044    grad(E)=100.328    E(BOND)=254.857    E(ANGL)=409.665    |
 | E(IMPR)=129.642    E(VDW )=21.639     E(CDIH)=18.673     E(NOE )=20.568     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1688.034        E(kin)=788.407       temperature=983.257    |
 | Etotal =899.628    grad(E)=102.661    E(BOND)=305.730    E(ANGL)=420.049    |
 | E(IMPR)=116.579    E(VDW )=19.837     E(CDIH)=15.237     E(NOE )=22.196     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1710.318        E(kin)=821.427       temperature=1024.438   |
 | Etotal =888.891    grad(E)=97.076     E(BOND)=284.345    E(ANGL)=406.401    |
 | E(IMPR)=139.650    E(VDW )=18.471     E(CDIH)=16.908     E(NOE )=23.117     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1715.334        E(kin)=790.527       temperature=985.902    |
 | Etotal =924.806    grad(E)=104.443    E(BOND)=301.039    E(ANGL)=453.698    |
 | E(IMPR)=110.714    E(VDW )=17.193     E(CDIH)=14.513     E(NOE )=27.649     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1714.706        E(kin)=782.995       temperature=976.508    |
 | Etotal =931.711    grad(E)=104.242    E(BOND)=309.988    E(ANGL)=452.831    |
 | E(IMPR)=110.421    E(VDW )=16.632     E(CDIH)=20.804     E(NOE )=21.035     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1703.087        E(kin)=828.049       temperature=1032.697   |
 | Etotal =875.038    grad(E)=97.742     E(BOND)=300.912    E(ANGL)=398.738    |
 | E(IMPR)=109.047    E(VDW )=17.152     E(CDIH)=24.943     E(NOE )=24.246     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1708.581        E(kin)=829.791       temperature=1034.869   |
 | Etotal =878.790    grad(E)=100.066    E(BOND)=290.927    E(ANGL)=396.191    |
 | E(IMPR)=120.693    E(VDW )=18.220     E(CDIH)=28.365     E(NOE )=24.394     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1692.787        E(kin)=815.701       temperature=1017.298   |
 | Etotal =877.085    grad(E)=98.664     E(BOND)=293.807    E(ANGL)=397.143    |
 | E(IMPR)=117.669    E(VDW )=18.724     E(CDIH)=20.739     E(NOE )=29.003     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1713.040        E(kin)=816.164       temperature=1017.875   |
 | Etotal =896.876    grad(E)=101.216    E(BOND)=288.614    E(ANGL)=421.874    |
 | E(IMPR)=124.310    E(VDW )=18.292     E(CDIH)=21.820     E(NOE )=21.966     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1726.910        E(kin)=767.827       temperature=957.591    |
 | Etotal =959.084    grad(E)=103.058    E(BOND)=289.103    E(ANGL)=486.770    |
 | E(IMPR)=106.625    E(VDW )=18.061     E(CDIH)=27.574     E(NOE )=30.952     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1711.735        E(kin)=801.680       temperature=999.811    |
 | Etotal =910.056    grad(E)=103.862    E(BOND)=328.795    E(ANGL)=396.031    |
 | E(IMPR)=130.444    E(VDW )=18.642     E(CDIH)=19.252     E(NOE )=16.891     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1713.147        E(kin)=807.520       temperature=1007.095   |
 | Etotal =905.626    grad(E)=102.847    E(BOND)=265.469    E(ANGL)=441.162    |
 | E(IMPR)=136.383    E(VDW )=19.154     E(CDIH)=19.604     E(NOE )=23.854     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1695.018        E(kin)=789.459       temperature=984.569    |
 | Etotal =905.559    grad(E)=101.004    E(BOND)=317.255    E(ANGL)=408.928    |
 | E(IMPR)=119.240    E(VDW )=20.433     E(CDIH)=20.878     E(NOE )=18.825     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1695.907        E(kin)=825.682       temperature=1029.745   |
 | Etotal =870.225    grad(E)=98.565     E(BOND)=291.049    E(ANGL)=402.126    |
 | E(IMPR)=117.335    E(VDW )=20.829     E(CDIH)=20.114     E(NOE )=18.773     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1693.515        E(kin)=798.261       temperature=995.546    |
 | Etotal =895.254    grad(E)=97.565     E(BOND)=277.899    E(ANGL)=431.530    |
 | E(IMPR)=123.773    E(VDW )=20.637     E(CDIH)=27.031     E(NOE )=14.384     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1722.329        E(kin)=833.057       temperature=1038.942   |
 | Etotal =889.272    grad(E)=102.362    E(BOND)=297.594    E(ANGL)=398.602    |
 | E(IMPR)=123.033    E(VDW )=19.752     E(CDIH)=37.209     E(NOE )=13.082     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1704.085        E(kin)=788.683       temperature=983.602    |
 | Etotal =915.402    grad(E)=99.532     E(BOND)=311.077    E(ANGL)=423.450    |
 | E(IMPR)=118.848    E(VDW )=18.794     E(CDIH)=28.866     E(NOE )=14.367     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1694.553        E(kin)=789.753       temperature=984.936    |
 | Etotal =904.800    grad(E)=102.209    E(BOND)=300.596    E(ANGL)=435.695    |
 | E(IMPR)=115.751    E(VDW )=16.171     E(CDIH)=23.882     E(NOE )=12.705     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1678.842        E(kin)=845.390       temperature=1054.324   |
 | Etotal =833.451    grad(E)=95.145     E(BOND)=281.160    E(ANGL)=380.525    |
 | E(IMPR)=114.471    E(VDW )=15.293     E(CDIH)=21.262     E(NOE )=20.740     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1686.243        E(kin)=787.128       temperature=981.662    |
 | Etotal =899.115    grad(E)=99.032     E(BOND)=280.901    E(ANGL)=455.989    |
 | E(IMPR)=118.990    E(VDW )=13.873     E(CDIH)=16.225     E(NOE )=13.137     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1696.759        E(kin)=799.392       temperature=996.958    |
 | Etotal =897.367    grad(E)=100.146    E(BOND)=321.210    E(ANGL)=437.635    |
 | E(IMPR)=90.904     E(VDW )=13.592     E(CDIH)=18.811     E(NOE )=15.214     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1696.247        E(kin)=819.045       temperature=1021.468   |
 | Etotal =877.202    grad(E)=101.370    E(BOND)=298.179    E(ANGL)=421.846    |
 | E(IMPR)=97.232     E(VDW )=14.251     E(CDIH)=23.217     E(NOE )=22.477     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1712.447        E(kin)=771.267       temperature=961.882    |
 | Etotal =941.179    grad(E)=102.041    E(BOND)=317.840    E(ANGL)=449.290    |
 | E(IMPR)=114.564    E(VDW )=14.483     E(CDIH)=19.295     E(NOE )=25.707     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1702.717        E(kin)=772.577       temperature=963.515    |
 | Etotal =930.140    grad(E)=102.008    E(BOND)=308.936    E(ANGL)=459.368    |
 | E(IMPR)=99.770     E(VDW )=14.018     E(CDIH)=21.115     E(NOE )=26.932     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1699.871        E(kin)=797.211       temperature=994.238    |
 | Etotal =902.660    grad(E)=99.646     E(BOND)=354.224    E(ANGL)=393.693    |
 | E(IMPR)=113.759    E(VDW )=15.085     E(CDIH)=16.142     E(NOE )=9.758      |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1704.354        E(kin)=768.746       temperature=958.738    |
 | Etotal =935.608    grad(E)=103.714    E(BOND)=296.463    E(ANGL)=482.694    |
 | E(IMPR)=108.662    E(VDW )=15.286     E(CDIH)=15.465     E(NOE )=17.037     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1687.539        E(kin)=792.263       temperature=988.067    |
 | Etotal =895.276    grad(E)=101.833    E(BOND)=311.279    E(ANGL)=417.542    |
 | E(IMPR)=113.047    E(VDW )=15.041     E(CDIH)=11.646     E(NOE )=26.722     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1700.842        E(kin)=785.539       temperature=979.681    |
 | Etotal =915.303    grad(E)=105.147    E(BOND)=346.281    E(ANGL)=405.538    |
 | E(IMPR)=108.196    E(VDW )=16.071     E(CDIH)=12.529     E(NOE )=26.687     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1717.194        E(kin)=812.206       temperature=1012.938   |
 | Etotal =904.989    grad(E)=101.905    E(BOND)=291.301    E(ANGL)=453.406    |
 | E(IMPR)=102.108    E(VDW )=16.886     E(CDIH)=16.218     E(NOE )=25.071     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1712.251        E(kin)=786.779       temperature=981.227    |
 | Etotal =925.473    grad(E)=101.936    E(BOND)=299.089    E(ANGL)=450.226    |
 | E(IMPR)=107.695    E(VDW )=16.919     E(CDIH)=18.103     E(NOE )=33.440     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1728.395        E(kin)=795.036       temperature=991.525    |
 | Etotal =933.359    grad(E)=106.641    E(BOND)=335.281    E(ANGL)=438.249    |
 | E(IMPR)=100.193    E(VDW )=17.236     E(CDIH)=18.069     E(NOE )=24.332     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1712.944        E(kin)=851.182       temperature=1061.547   |
 | Etotal =861.762    grad(E)=104.746    E(BOND)=268.867    E(ANGL)=416.512    |
 | E(IMPR)=119.234    E(VDW )=16.451     E(CDIH)=14.145     E(NOE )=26.554     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1677.842        E(kin)=756.422       temperature=943.368    |
 | Etotal =921.420    grad(E)=101.794    E(BOND)=310.029    E(ANGL)=453.485    |
 | E(IMPR)=105.556    E(VDW )=17.492     E(CDIH)=16.954     E(NOE )=17.903     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1678.765        E(kin)=800.077       temperature=997.812    |
 | Etotal =878.688    grad(E)=97.013     E(BOND)=297.601    E(ANGL)=420.076    |
 | E(IMPR)=109.790    E(VDW )=18.831     E(CDIH)=18.314     E(NOE )=14.077     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1691.523        E(kin)=771.449       temperature=962.109    |
 | Etotal =920.074    grad(E)=105.231    E(BOND)=304.298    E(ANGL)=442.552    |
 | E(IMPR)=116.476    E(VDW )=19.287     E(CDIH)=18.292     E(NOE )=19.169     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1693.088        E(kin)=785.153       temperature=979.200    |
 | Etotal =907.935    grad(E)=101.958    E(BOND)=322.922    E(ANGL)=424.865    |
 | E(IMPR)=112.260    E(VDW )=19.885     E(CDIH)=16.647     E(NOE )=11.356     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1692.042        E(kin)=794.182       temperature=990.459    |
 | Etotal =897.861    grad(E)=102.462    E(BOND)=305.496    E(ANGL)=421.711    |
 | E(IMPR)=113.326    E(VDW )=20.759     E(CDIH)=21.338     E(NOE )=15.230     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1711.347        E(kin)=758.710       temperature=946.221    |
 | Etotal =952.637    grad(E)=104.616    E(BOND)=328.070    E(ANGL)=441.940    |
 | E(IMPR)=122.983    E(VDW )=20.779     E(CDIH)=26.550     E(NOE )=12.316     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1731.648        E(kin)=759.070       temperature=946.670    |
 | Etotal =972.578    grad(E)=106.226    E(BOND)=324.772    E(ANGL)=440.431    |
 | E(IMPR)=144.932    E(VDW )=20.178     E(CDIH)=22.547     E(NOE )=19.718     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1724.368        E(kin)=768.731       temperature=958.719    |
 | Etotal =955.636    grad(E)=105.164    E(BOND)=324.861    E(ANGL)=440.404    |
 | E(IMPR)=132.719    E(VDW )=18.600     E(CDIH)=26.249     E(NOE )=12.804     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1693.261        E(kin)=807.938       temperature=1007.616   |
 | Etotal =885.323    grad(E)=101.594    E(BOND)=293.625    E(ANGL)=427.810    |
 | E(IMPR)=117.551    E(VDW )=17.842     E(CDIH)=17.505     E(NOE )=10.990     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1709.654        E(kin)=816.890       temperature=1018.780   |
 | Etotal =892.764    grad(E)=101.481    E(BOND)=317.661    E(ANGL)=409.651    |
 | E(IMPR)=112.098    E(VDW )=18.107     E(CDIH)=18.962     E(NOE )=16.284     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1725.349        E(kin)=829.278       temperature=1034.229   |
 | Etotal =896.071    grad(E)=99.123     E(BOND)=296.833    E(ANGL)=460.322    |
 | E(IMPR)=84.200     E(VDW )=18.573     E(CDIH)=18.855     E(NOE )=17.288     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1749.396        E(kin)=784.726       temperature=978.667    |
 | Etotal =964.670    grad(E)=109.343    E(BOND)=334.172    E(ANGL)=449.657    |
 | E(IMPR)=120.573    E(VDW )=16.970     E(CDIH)=26.549     E(NOE )=16.749     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1719.826        E(kin)=805.652       temperature=1004.765   |
 | Etotal =914.173    grad(E)=104.773    E(BOND)=322.887    E(ANGL)=403.588    |
 | E(IMPR)=129.736    E(VDW )=17.573     E(CDIH)=21.880     E(NOE )=18.510     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1718.758        E(kin)=794.944       temperature=991.410    |
 | Etotal =923.814    grad(E)=104.358    E(BOND)=333.340    E(ANGL)=448.907    |
 | E(IMPR)=88.050     E(VDW )=15.788     E(CDIH)=17.732     E(NOE )=19.997     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1728.952        E(kin)=808.542       temperature=1008.368   |
 | Etotal =920.411    grad(E)=105.755    E(BOND)=299.144    E(ANGL)=448.956    |
 | E(IMPR)=111.349    E(VDW )=15.444     E(CDIH)=25.135     E(NOE )=20.382     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1705.114        E(kin)=771.498       temperature=962.169    |
 | Etotal =933.617    grad(E)=97.950     E(BOND)=345.224    E(ANGL)=457.683    |
 | E(IMPR)=78.274     E(VDW )=15.817     E(CDIH)=21.767     E(NOE )=14.853     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1706.235        E(kin)=817.928       temperature=1020.074   |
 | Etotal =888.307    grad(E)=100.934    E(BOND)=294.049    E(ANGL)=424.704    |
 | E(IMPR)=110.098    E(VDW )=15.837     E(CDIH)=19.037     E(NOE )=24.583     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1709.558        E(kin)=758.963       temperature=946.537    |
 | Etotal =950.595    grad(E)=105.224    E(BOND)=346.247    E(ANGL)=426.722    |
 | E(IMPR)=121.823    E(VDW )=15.106     E(CDIH)=24.188     E(NOE )=16.509     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1707.164        E(kin)=793.799       temperature=989.983    |
 | Etotal =913.365    grad(E)=103.754    E(BOND)=323.525    E(ANGL)=427.617    |
 | E(IMPR)=109.530    E(VDW )=14.766     E(CDIH)=17.927     E(NOE )=20.001     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1696.605        E(kin)=821.059       temperature=1023.979   |
 | Etotal =875.547    grad(E)=99.991     E(BOND)=312.048    E(ANGL)=403.807    |
 | E(IMPR)=111.636    E(VDW )=14.756     E(CDIH)=15.460     E(NOE )=17.839     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1691.034        E(kin)=812.226       temperature=1012.963   |
 | Etotal =878.808    grad(E)=99.658     E(BOND)=335.218    E(ANGL)=390.738    |
 | E(IMPR)=102.265    E(VDW )=12.827     E(CDIH)=16.927     E(NOE )=20.833     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1696.131        E(kin)=793.182       temperature=989.213    |
 | Etotal =902.948    grad(E)=98.852     E(BOND)=300.126    E(ANGL)=458.194    |
 | E(IMPR)=100.869    E(VDW )=12.424     E(CDIH)=17.388     E(NOE )=13.948     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1698.275        E(kin)=785.779       temperature=979.980    |
 | Etotal =912.497    grad(E)=100.067    E(BOND)=343.545    E(ANGL)=433.580    |
 | E(IMPR)=93.127     E(VDW )=12.573     E(CDIH)=13.520     E(NOE )=16.152     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1684.385        E(kin)=779.960       temperature=972.723    |
 | Etotal =904.425    grad(E)=101.175    E(BOND)=349.174    E(ANGL)=413.162    |
 | E(IMPR)=95.294     E(VDW )=13.245     E(CDIH)=19.452     E(NOE )=14.099     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1686.714        E(kin)=804.083       temperature=1002.808   |
 | Etotal =882.631    grad(E)=95.693     E(BOND)=277.652    E(ANGL)=465.856    |
 | E(IMPR)=81.818     E(VDW )=12.862     E(CDIH)=25.695     E(NOE )=18.748     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1705.497        E(kin)=863.442       temperature=1076.837   |
 | Etotal =842.055    grad(E)=94.500     E(BOND)=281.687    E(ANGL)=396.891    |
 | E(IMPR)=97.070     E(VDW )=13.842     E(CDIH)=27.057     E(NOE )=25.507     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1706.229        E(kin)=809.806       temperature=1009.945   |
 | Etotal =896.423    grad(E)=98.756     E(BOND)=352.873    E(ANGL)=380.911    |
 | E(IMPR)=93.970     E(VDW )=13.458     E(CDIH)=28.805     E(NOE )=26.407     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1695.554        E(kin)=836.030       temperature=1042.650   |
 | Etotal =859.524    grad(E)=95.422     E(BOND)=315.770    E(ANGL)=390.396    |
 | E(IMPR)=91.161     E(VDW )=13.363     E(CDIH)=25.781     E(NOE )=23.052     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1718.531        E(kin)=798.358       temperature=995.668    |
 | Etotal =920.174    grad(E)=102.209    E(BOND)=313.079    E(ANGL)=430.848    |
 | E(IMPR)=106.116    E(VDW )=14.172     E(CDIH)=23.355     E(NOE )=32.603     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1716.119        E(kin)=798.952       temperature=996.409    |
 | Etotal =917.167    grad(E)=101.647    E(BOND)=320.894    E(ANGL)=414.597    |
 | E(IMPR)=130.295    E(VDW )=14.491     E(CDIH)=17.528     E(NOE )=19.363     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1702.138        E(kin)=792.463       temperature=988.316    |
 | Etotal =909.675    grad(E)=99.958     E(BOND)=343.973    E(ANGL)=395.240    |
 | E(IMPR)=113.314    E(VDW )=16.177     E(CDIH)=18.528     E(NOE )=22.443     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1703.147        E(kin)=808.596       temperature=1008.436   |
 | Etotal =894.552    grad(E)=98.746     E(BOND)=267.225    E(ANGL)=444.835    |
 | E(IMPR)=115.492    E(VDW )=17.449     E(CDIH)=24.052     E(NOE )=25.498     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1724.875        E(kin)=770.069       temperature=960.388    |
 | Etotal =954.806    grad(E)=103.420    E(BOND)=309.294    E(ANGL)=447.494    |
 | E(IMPR)=140.704    E(VDW )=18.225     E(CDIH)=17.460     E(NOE )=21.630     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1699.374        E(kin)=797.476       temperature=994.568    |
 | Etotal =901.898    grad(E)=102.616    E(BOND)=292.766    E(ANGL)=453.787    |
 | E(IMPR)=108.610    E(VDW )=18.715     E(CDIH)=11.964     E(NOE )=16.057     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1699.921        E(kin)=779.032       temperature=971.565    |
 | Etotal =920.889    grad(E)=100.670    E(BOND)=311.123    E(ANGL)=445.788    |
 | E(IMPR)=110.034    E(VDW )=18.790     E(CDIH)=17.556     E(NOE )=17.599     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1674.370        E(kin)=810.542       temperature=1010.863   |
 | Etotal =863.829    grad(E)=95.453     E(BOND)=294.693    E(ANGL)=417.652    |
 | E(IMPR)=103.071    E(VDW )=18.118     E(CDIH)=20.736     E(NOE )=9.560      |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1695.201        E(kin)=753.632       temperature=939.888    |
 | Etotal =941.569    grad(E)=102.491    E(BOND)=291.100    E(ANGL)=500.609    |
 | E(IMPR)=98.066     E(VDW )=16.154     E(CDIH)=19.086     E(NOE )=16.554     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1704.288        E(kin)=851.418       temperature=1061.841   |
 | Etotal =852.870    grad(E)=94.751     E(BOND)=308.953    E(ANGL)=376.379    |
 | E(IMPR)=112.123    E(VDW )=15.951     E(CDIH)=17.968     E(NOE )=21.496     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1712.870        E(kin)=775.441       temperature=967.088    |
 | Etotal =937.428    grad(E)=102.905    E(BOND)=316.426    E(ANGL)=422.739    |
 | E(IMPR)=143.576    E(VDW )=16.345     E(CDIH)=14.422     E(NOE )=23.921     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1702.208        E(kin)=794.154       temperature=990.425    |
 | Etotal =908.054    grad(E)=98.069     E(BOND)=342.600    E(ANGL)=399.756    |
 | E(IMPR)=114.704    E(VDW )=16.601     E(CDIH)=16.743     E(NOE )=17.649     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1703.053        E(kin)=794.160       temperature=990.433    |
 | Etotal =908.892    grad(E)=98.917     E(BOND)=288.809    E(ANGL)=455.659    |
 | E(IMPR)=111.403    E(VDW )=16.998     E(CDIH)=18.266     E(NOE )=17.758     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1713.046        E(kin)=822.895       temperature=1026.269   |
 | Etotal =890.151    grad(E)=96.915     E(BOND)=275.504    E(ANGL)=434.802    |
 | E(IMPR)=118.212    E(VDW )=16.181     E(CDIH)=15.864     E(NOE )=29.589     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1686.849        E(kin)=810.693       temperature=1011.051   |
 | Etotal =876.156    grad(E)=93.088     E(BOND)=329.363    E(ANGL)=379.003    |
 | E(IMPR)=105.739    E(VDW )=17.191     E(CDIH)=12.676     E(NOE )=32.184     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1706.088        E(kin)=743.425       temperature=927.158    |
 | Etotal =962.663    grad(E)=101.368    E(BOND)=309.232    E(ANGL)=482.103    |
 | E(IMPR)=115.482    E(VDW )=17.344     E(CDIH)=15.602     E(NOE )=22.899     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1708.307        E(kin)=859.515       temperature=1071.940   |
 | Etotal =848.792    grad(E)=99.045     E(BOND)=261.097    E(ANGL)=418.852    |
 | E(IMPR)=119.869    E(VDW )=18.458     E(CDIH)=15.665     E(NOE )=14.849     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2316.612        E(kin)=802.070       temperature=1000.298   |
 | Etotal =1514.542   grad(E)=114.227    E(BOND)=309.978    E(ANGL)=404.411    |
 | E(IMPR)=125.932    E(VDW )=11.704     E(CDIH)=643.985    E(NOE )=18.531     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1581.302        E(kin)=815.873       temperature=1017.512   |
 | Etotal =765.429    grad(E)=83.652     E(BOND)=237.927    E(ANGL)=334.626    |
 | E(IMPR)=89.603     E(VDW )=12.329     E(CDIH)=29.785     E(NOE )=61.159     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.07106     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1585.541        E(kin)=815.873       temperature=1017.512   |
 | Etotal =769.668    grad(E)=83.653     E(BOND)=237.927    E(ANGL)=334.626    |
 | E(IMPR)=89.603     E(VDW )=16.568     E(CDIH)=29.785     E(NOE )=61.159     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1557.996        E(kin)=702.054       temperature=875.563    |
 | Etotal =855.942    grad(E)=90.222     E(BOND)=251.265    E(ANGL)=392.427    |
 | E(IMPR)=100.705    E(VDW )=17.620     E(CDIH)=47.120     E(NOE )=46.805     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972847     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1563.963        E(kin)=702.054       temperature=875.563    |
 | Etotal =861.910    grad(E)=90.226     E(BOND)=251.265    E(ANGL)=392.427    |
 | E(IMPR)=100.705    E(VDW )=23.588     E(CDIH)=47.120     E(NOE )=46.805     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1483.645        E(kin)=692.780       temperature=863.997    |
 | Etotal =790.865    grad(E)=88.674     E(BOND)=217.801    E(ANGL)=338.285    |
 | E(IMPR)=100.593    E(VDW )=29.498     E(CDIH)=33.842     E(NOE )=70.847     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01647     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1493.880        E(kin)=692.780       temperature=863.997    |
 | Etotal =801.100    grad(E)=88.680     E(BOND)=217.801    E(ANGL)=338.285    |
 | E(IMPR)=100.593    E(VDW )=39.733     E(CDIH)=33.842     E(NOE )=70.847     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1379.182        E(kin)=654.059       temperature=815.706    |
 | Etotal =725.123    grad(E)=82.178     E(BOND)=195.811    E(ANGL)=329.030    |
 | E(IMPR)=89.613     E(VDW )=23.989     E(CDIH)=20.838     E(NOE )=65.842     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01963     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1387.206        E(kin)=654.059       temperature=815.706    |
 | Etotal =733.147    grad(E)=82.183     E(BOND)=195.811    E(ANGL)=329.030    |
 | E(IMPR)=89.613     E(VDW )=32.013     E(CDIH)=20.838     E(NOE )=65.842     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1311.169        E(kin)=614.800       temperature=766.744    |
 | Etotal =696.369    grad(E)=78.211     E(BOND)=217.414    E(ANGL)=283.030    |
 | E(IMPR)=82.845     E(VDW )=24.769     E(CDIH)=21.892     E(NOE )=66.418     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02233     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1319.044        E(kin)=614.800       temperature=766.744    |
 | Etotal =704.244    grad(E)=78.217     E(BOND)=217.414    E(ANGL)=283.030    |
 | E(IMPR)=82.845     E(VDW )=32.644     E(CDIH)=21.892     E(NOE )=66.418     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1255.261        E(kin)=557.732       temperature=695.572    |
 | Etotal =697.529    grad(E)=81.588     E(BOND)=221.630    E(ANGL)=295.985    |
 | E(IMPR)=73.293     E(VDW )=30.170     E(CDIH)=17.997     E(NOE )=58.453     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993675     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1264.738        E(kin)=557.732       temperature=695.572    |
 | Etotal =707.006    grad(E)=81.601     E(BOND)=221.630    E(ANGL)=295.985    |
 | E(IMPR)=73.293     E(VDW )=39.647     E(CDIH)=17.997     E(NOE )=58.453     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1153.719        E(kin)=495.187       temperature=617.570    |
 | Etotal =658.531    grad(E)=73.949     E(BOND)=205.184    E(ANGL)=277.922    |
 | E(IMPR)=64.675     E(VDW )=15.869     E(CDIH)=48.110     E(NOE )=46.772     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.950108     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1157.497        E(kin)=495.187       temperature=617.570    |
 | Etotal =662.310    grad(E)=73.953     E(BOND)=205.184    E(ANGL)=277.922    |
 | E(IMPR)=64.675     E(VDW )=19.647     E(CDIH)=48.110     E(NOE )=46.772     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1075.418        E(kin)=503.522       temperature=627.965    |
 | Etotal =571.896    grad(E)=71.558     E(BOND)=178.702    E(ANGL)=218.723    |
 | E(IMPR)=66.516     E(VDW )=35.328     E(CDIH)=21.677     E(NOE )=50.951     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04661     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1085.331        E(kin)=503.522       temperature=627.965    |
 | Etotal =581.809    grad(E)=71.552     E(BOND)=178.702    E(ANGL)=218.723    |
 | E(IMPR)=66.516     E(VDW )=45.241     E(CDIH)=21.677     E(NOE )=50.951     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1011.566        E(kin)=451.691       temperature=563.324    |
 | Etotal =559.875    grad(E)=70.546     E(BOND)=160.499    E(ANGL)=218.571    |
 | E(IMPR)=67.652     E(VDW )=32.449     E(CDIH)=23.305     E(NOE )=57.401     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02423     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1020.223        E(kin)=451.691       temperature=563.324    |
 | Etotal =568.532    grad(E)=70.567     E(BOND)=160.499    E(ANGL)=218.571    |
 | E(IMPR)=67.652     E(VDW )=41.106     E(CDIH)=23.305     E(NOE )=57.401     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=907.362         E(kin)=402.655       temperature=502.169    |
 | Etotal =504.707    grad(E)=69.043     E(BOND)=144.907    E(ANGL)=205.567    |
 | E(IMPR)=63.918     E(VDW )=27.188     E(CDIH)=12.026     E(NOE )=51.101     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00434     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=913.405         E(kin)=402.655       temperature=502.169    |
 | Etotal =510.751    grad(E)=69.071     E(BOND)=144.907    E(ANGL)=205.567    |
 | E(IMPR)=63.918     E(VDW )=33.232     E(CDIH)=12.026     E(NOE )=51.101     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=842.110         E(kin)=366.313       temperature=456.845    |
 | Etotal =475.798    grad(E)=64.833     E(BOND)=146.922    E(ANGL)=170.655    |
 | E(IMPR)=59.990     E(VDW )=20.415     E(CDIH)=15.688     E(NOE )=62.128     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01521     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=845.030         E(kin)=366.313       temperature=456.845    |
 | Etotal =478.717    grad(E)=64.851     E(BOND)=146.922    E(ANGL)=170.655    |
 | E(IMPR)=59.990     E(VDW )=23.334     E(CDIH)=15.688     E(NOE )=62.128     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=767.699         E(kin)=326.031       temperature=406.607    |
 | Etotal =441.669    grad(E)=59.326     E(BOND)=132.782    E(ANGL)=174.390    |
 | E(IMPR)=44.302     E(VDW )=23.447     E(CDIH)=11.025     E(NOE )=55.723     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01652     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=770.445         E(kin)=326.031       temperature=406.607    |
 | Etotal =444.414    grad(E)=59.322     E(BOND)=132.782    E(ANGL)=174.390    |
 | E(IMPR)=44.302     E(VDW )=26.192     E(CDIH)=11.025     E(NOE )=55.723     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=677.779         E(kin)=280.857       temperature=350.269    |
 | Etotal =396.922    grad(E)=56.966     E(BOND)=113.283    E(ANGL)=158.657    |
 | E(IMPR)=36.310     E(VDW )=20.806     E(CDIH)=7.009      E(NOE )=60.858     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00077     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=680.228         E(kin)=280.857       temperature=350.269    |
 | Etotal =399.372    grad(E)=57.000     E(BOND)=113.283    E(ANGL)=158.657    |
 | E(IMPR)=36.310     E(VDW )=23.256     E(CDIH)=7.009      E(NOE )=60.858     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=594.098         E(kin)=247.842       temperature=309.095    |
 | Etotal =346.255    grad(E)=55.520     E(BOND)=92.282     E(ANGL)=129.688    |
 | E(IMPR)=29.216     E(VDW )=10.819     E(CDIH)=18.354     E(NOE )=65.897     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03032     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=593.580         E(kin)=247.842       temperature=309.095    |
 | Etotal =345.738    grad(E)=55.529     E(BOND)=92.282     E(ANGL)=129.688    |
 | E(IMPR)=29.216     E(VDW )=10.302     E(CDIH)=18.354     E(NOE )=65.897     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=515.884         E(kin)=203.602       temperature=253.921    |
 | Etotal =312.283    grad(E)=47.899     E(BOND)=76.422     E(ANGL)=116.600    |
 | E(IMPR)=30.308     E(VDW )=18.826     E(CDIH)=9.805      E(NOE )=60.321     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01568     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=516.240         E(kin)=203.602       temperature=253.921    |
 | Etotal =312.639    grad(E)=47.945     E(BOND)=76.422     E(ANGL)=116.600    |
 | E(IMPR)=30.308     E(VDW )=19.182     E(CDIH)=9.805      E(NOE )=60.321     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=434.187         E(kin)=155.993       temperature=194.546    |
 | Etotal =278.194    grad(E)=45.643     E(BOND)=62.622     E(ANGL)=101.884    |
 | E(IMPR)=32.875     E(VDW )=9.340      E(CDIH)=14.085     E(NOE )=57.388     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972730     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=433.804         E(kin)=155.993       temperature=194.546    |
 | Etotal =277.811    grad(E)=45.656     E(BOND)=62.622     E(ANGL)=101.884    |
 | E(IMPR)=32.875     E(VDW )=8.957      E(CDIH)=14.085     E(NOE )=57.388     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=347.867         E(kin)=120.620       temperature=150.430    |
 | Etotal =227.247    grad(E)=40.092     E(BOND)=49.689     E(ANGL)=82.192     |
 | E(IMPR)=16.705     E(VDW )=5.548      E(CDIH)=10.363     E(NOE )=62.751     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00287     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=346.794         E(kin)=120.620       temperature=150.430    |
 | Etotal =226.175    grad(E)=40.097     E(BOND)=49.689     E(ANGL)=82.192     |
 | E(IMPR)=16.705     E(VDW )=4.475      E(CDIH)=10.363     E(NOE )=62.751     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=265.713         E(kin)=78.884        temperature=98.379     |
 | Etotal =186.830    grad(E)=34.451     E(BOND)=34.067     E(ANGL)=59.107     |
 | E(IMPR)=17.847     E(VDW )=7.450      E(CDIH)=17.486     E(NOE )=50.873     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983795     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =136.303    grad(E)=3.569      E(BOND)=5.315      E(ANGL)=24.463     |
 | E(IMPR)=3.573      E(VDW )=32.779     E(CDIH)=16.421     E(NOE )=53.752     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =131.067    grad(E)=1.983      E(BOND)=4.827      E(ANGL)=23.248     |
 | E(IMPR)=3.160      E(VDW )=28.257     E(CDIH)=15.291     E(NOE )=56.283     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0001 -----------------------
 | Etotal =128.676    grad(E)=1.497      E(BOND)=5.068      E(ANGL)=22.598     |
 | E(IMPR)=3.129      E(VDW )=26.518     E(CDIH)=15.065     E(NOE )=56.299     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.779    grad(E)=1.141      E(BOND)=4.850      E(ANGL)=21.642     |
 | E(IMPR)=2.658      E(VDW )=25.396     E(CDIH)=14.830     E(NOE )=57.404     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =125.511    grad(E)=1.077      E(BOND)=4.676      E(ANGL)=21.567     |
 | E(IMPR)=2.635      E(VDW )=24.903     E(CDIH)=14.706     E(NOE )=57.024     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.430    grad(E)=1.240      E(BOND)=4.094      E(ANGL)=20.984     |
 | E(IMPR)=2.873      E(VDW )=24.164     E(CDIH)=14.600     E(NOE )=57.715     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.303    grad(E)=1.333      E(BOND)=4.226      E(ANGL)=21.263     |
 | E(IMPR)=2.860      E(VDW )=22.917     E(CDIH)=14.311     E(NOE )=57.726     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.547    grad(E)=1.174      E(BOND)=4.350      E(ANGL)=21.257     |
 | E(IMPR)=2.996      E(VDW )=21.367     E(CDIH)=15.102     E(NOE )=56.474     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.134    grad(E)=1.246      E(BOND)=4.290      E(ANGL)=21.009     |
 | E(IMPR)=2.849      E(VDW )=20.302     E(CDIH)=15.706     E(NOE )=55.977     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.122    grad(E)=0.939      E(BOND)=4.006      E(ANGL)=20.677     |
 | E(IMPR)=2.893      E(VDW )=19.357     E(CDIH)=15.466     E(NOE )=56.723     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.277    grad(E)=1.097      E(BOND)=3.849      E(ANGL)=19.848     |
 | E(IMPR)=2.888      E(VDW )=19.262     E(CDIH)=14.667     E(NOE )=57.762     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.364    grad(E)=0.893      E(BOND)=3.576      E(ANGL)=19.878     |
 | E(IMPR)=2.724      E(VDW )=18.513     E(CDIH)=14.240     E(NOE )=58.433     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.812    grad(E)=0.865      E(BOND)=3.451      E(ANGL)=19.850     |
 | E(IMPR)=2.599      E(VDW )=18.465     E(CDIH)=14.096     E(NOE )=58.350     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.207    grad(E)=0.853      E(BOND)=3.868      E(ANGL)=19.778     |
 | E(IMPR)=2.567      E(VDW )=18.110     E(CDIH)=14.002     E(NOE )=57.882     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.821    grad(E)=0.585      E(BOND)=3.787      E(ANGL)=19.850     |
 | E(IMPR)=2.599      E(VDW )=18.156     E(CDIH)=14.048     E(NOE )=57.382     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.542    grad(E)=0.613      E(BOND)=3.757      E(ANGL)=19.651     |
 | E(IMPR)=2.596      E(VDW )=17.972     E(CDIH)=13.844     E(NOE )=57.722     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.328    grad(E)=0.594      E(BOND)=3.607      E(ANGL)=19.590     |
 | E(IMPR)=2.583      E(VDW )=17.916     E(CDIH)=13.725     E(NOE )=57.907     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.114    grad(E)=0.302      E(BOND)=3.643      E(ANGL)=19.605     |
 | E(IMPR)=2.567      E(VDW )=17.773     E(CDIH)=13.921     E(NOE )=57.606     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.965    grad(E)=0.418      E(BOND)=3.747      E(ANGL)=19.664     |
 | E(IMPR)=2.553      E(VDW )=17.479     E(CDIH)=13.954     E(NOE )=57.569     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.794    grad(E)=0.410      E(BOND)=3.793      E(ANGL)=19.592     |
 | E(IMPR)=2.565      E(VDW )=17.439     E(CDIH)=14.133     E(NOE )=57.271     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.615    grad(E)=0.493      E(BOND)=3.629      E(ANGL)=19.640     |
 | E(IMPR)=2.538      E(VDW )=17.448     E(CDIH)=14.166     E(NOE )=57.195     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.433    grad(E)=0.412      E(BOND)=3.630      E(ANGL)=19.597     |
 | E(IMPR)=2.545      E(VDW )=17.575     E(CDIH)=14.033     E(NOE )=57.054     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.275    grad(E)=0.475      E(BOND)=3.592      E(ANGL)=19.704     |
 | E(IMPR)=2.591      E(VDW )=17.612     E(CDIH)=14.091     E(NOE )=56.685     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.093    grad(E)=0.561      E(BOND)=3.601      E(ANGL)=19.803     |
 | E(IMPR)=2.609      E(VDW )=17.371     E(CDIH)=14.146     E(NOE )=56.563     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.909    grad(E)=0.536      E(BOND)=3.601      E(ANGL)=19.856     |
 | E(IMPR)=2.578      E(VDW )=17.250     E(CDIH)=14.118     E(NOE )=56.506     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.716    grad(E)=0.353      E(BOND)=3.610      E(ANGL)=19.897     |
 | E(IMPR)=2.561      E(VDW )=17.331     E(CDIH)=13.970     E(NOE )=56.348     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.621    grad(E)=0.258      E(BOND)=3.570      E(ANGL)=19.849     |
 | E(IMPR)=2.570      E(VDW )=17.353     E(CDIH)=13.961     E(NOE )=56.318     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.557    grad(E)=0.263      E(BOND)=3.559      E(ANGL)=19.789     |
 | E(IMPR)=2.574      E(VDW )=17.324     E(CDIH)=13.912     E(NOE )=56.399     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.472    grad(E)=0.259      E(BOND)=3.551      E(ANGL)=19.766     |
 | E(IMPR)=2.608      E(VDW )=17.278     E(CDIH)=13.879     E(NOE )=56.391     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.377    grad(E)=0.435      E(BOND)=3.626      E(ANGL)=19.912     |
 | E(IMPR)=2.585      E(VDW )=17.217     E(CDIH)=13.990     E(NOE )=56.048     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.250    grad(E)=0.454      E(BOND)=3.614      E(ANGL)=19.816     |
 | E(IMPR)=2.568      E(VDW )=17.098     E(CDIH)=13.911     E(NOE )=56.242     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.049    grad(E)=0.545      E(BOND)=3.538      E(ANGL)=19.557     |
 | E(IMPR)=2.536      E(VDW )=17.015     E(CDIH)=13.622     E(NOE )=56.781     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.892    grad(E)=0.489      E(BOND)=3.523      E(ANGL)=19.450     |
 | E(IMPR)=2.587      E(VDW )=17.213     E(CDIH)=13.608     E(NOE )=56.510     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.712    grad(E)=0.505      E(BOND)=3.579      E(ANGL)=19.595     |
 | E(IMPR)=2.544      E(VDW )=17.251     E(CDIH)=13.309     E(NOE )=56.434     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.483    grad(E)=0.559      E(BOND)=3.486      E(ANGL)=19.633     |
 | E(IMPR)=2.579      E(VDW )=17.016     E(CDIH)=13.076     E(NOE )=56.695     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.232    grad(E)=0.744      E(BOND)=3.528      E(ANGL)=19.887     |
 | E(IMPR)=2.658      E(VDW )=16.831     E(CDIH)=12.835     E(NOE )=56.493     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.981    grad(E)=0.624      E(BOND)=3.667      E(ANGL)=19.868     |
 | E(IMPR)=2.744      E(VDW )=16.640     E(CDIH)=12.783     E(NOE )=56.279     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.642    grad(E)=0.412      E(BOND)=3.641      E(ANGL)=19.972     |
 | E(IMPR)=2.774      E(VDW )=16.377     E(CDIH)=13.162     E(NOE )=55.716     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.411    grad(E)=0.558      E(BOND)=3.534      E(ANGL)=19.623     |
 | E(IMPR)=2.754      E(VDW )=16.459     E(CDIH)=13.169     E(NOE )=55.872     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.171    grad(E)=0.505      E(BOND)=3.477      E(ANGL)=19.768     |
 | E(IMPR)=2.762      E(VDW )=16.052     E(CDIH)=12.714     E(NOE )=56.398     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.096 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.096  E(NOE)=  42.292

 NOEPRI: RMS diff. =   0.084,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.084,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.836373E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.260  Energy=    0.014 C=    1.000 Equil=  -70.065 Delta=   -6.805
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.531  Energy=    0.038 C=    1.000 Equil=  -31.762 Delta=  -11.231
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.949
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.94883     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.357544E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.512
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.511532     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.356
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.356132     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_33.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_33.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    34.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  514367229.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.25958     -0.14471     -0.08015
         ang. mom. [amu A/ps]  : -33886.54121  78328.50617 -24176.01248
         kin. ener. [Kcal/mol] :      3.04576
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1614.051        E(kin)=834.522       temperature=1040.770   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2019.826        E(kin)=840.439       temperature=1048.150   |
 | Etotal =1179.387   grad(E)=60.815     E(BOND)=248.516    E(ANGL)=383.545    |
 | E(IMPR)=93.574     E(VDW )=11.071     E(CDIH)=145.570    E(NOE )=297.110    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1926.428        E(kin)=809.042       temperature=1008.992   |
 | Etotal =1117.386   grad(E)=57.622     E(BOND)=254.899    E(ANGL)=345.790    |
 | E(IMPR)=75.758     E(VDW )=13.033     E(CDIH)=131.140    E(NOE )=296.766    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1846.928        E(kin)=802.990       temperature=1001.444   |
 | Etotal =1043.938   grad(E)=59.165     E(BOND)=222.052    E(ANGL)=388.005    |
 | E(IMPR)=102.567    E(VDW )=15.099     E(CDIH)=94.811     E(NOE )=221.405    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1776.851        E(kin)=786.105       temperature=980.387    |
 | Etotal =990.746    grad(E)=57.206     E(BOND)=221.750    E(ANGL)=364.725    |
 | E(IMPR)=69.308     E(VDW )=17.503     E(CDIH)=87.532     E(NOE )=229.927    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1781.511        E(kin)=781.366       temperature=974.476    |
 | Etotal =1000.145   grad(E)=57.055     E(BOND)=213.246    E(ANGL)=358.785    |
 | E(IMPR)=84.347     E(VDW )=16.161     E(CDIH)=87.854     E(NOE )=239.752    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1752.575        E(kin)=856.504       temperature=1068.184   |
 | Etotal =896.072    grad(E)=54.838     E(BOND)=209.640    E(ANGL)=327.252    |
 | E(IMPR)=80.309     E(VDW )=17.686     E(CDIH)=95.305     E(NOE )=165.879    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1747.978        E(kin)=819.586       temperature=1022.142   |
 | Etotal =928.392    grad(E)=55.039     E(BOND)=199.281    E(ANGL)=381.153    |
 | E(IMPR)=93.747     E(VDW )=19.561     E(CDIH)=102.050    E(NOE )=132.599    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1623.775        E(kin)=841.120       temperature=1048.998   |
 | Etotal =782.655    grad(E)=53.857     E(BOND)=195.902    E(ANGL)=350.641    |
 | E(IMPR)=74.473     E(VDW )=22.969     E(CDIH)=94.283     E(NOE )=44.386     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1546.570        E(kin)=806.010       temperature=1005.211   |
 | Etotal =740.560    grad(E)=51.052     E(BOND)=177.589    E(ANGL)=352.358    |
 | E(IMPR)=88.499     E(VDW )=21.267     E(CDIH)=76.786     E(NOE )=24.060     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1602.067        E(kin)=832.273       temperature=1037.965   |
 | Etotal =769.794    grad(E)=53.695     E(BOND)=184.159    E(ANGL)=366.693    |
 | E(IMPR)=80.050     E(VDW )=20.861     E(CDIH)=68.565     E(NOE )=49.467     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1553.062        E(kin)=799.770       temperature=997.429    |
 | Etotal =753.292    grad(E)=53.848     E(BOND)=191.586    E(ANGL)=352.079    |
 | E(IMPR)=105.657    E(VDW )=19.578     E(CDIH)=46.914     E(NOE )=37.477     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1617.561        E(kin)=810.154       temperature=1010.380   |
 | Etotal =807.407    grad(E)=55.648     E(BOND)=189.171    E(ANGL)=371.216    |
 | E(IMPR)=105.708    E(VDW )=19.017     E(CDIH)=57.385     E(NOE )=64.910     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1554.821        E(kin)=792.226       temperature=988.020    |
 | Etotal =762.595    grad(E)=54.929     E(BOND)=212.721    E(ANGL)=382.877    |
 | E(IMPR)=67.749     E(VDW )=20.022     E(CDIH)=60.996     E(NOE )=18.230     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1483.734        E(kin)=800.342       temperature=998.142    |
 | Etotal =683.393    grad(E)=52.959     E(BOND)=172.049    E(ANGL)=321.356    |
 | E(IMPR)=90.211     E(VDW )=19.940     E(CDIH)=49.186     E(NOE )=30.651     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1533.173        E(kin)=770.208       temperature=960.560    |
 | Etotal =762.966    grad(E)=54.696     E(BOND)=198.264    E(ANGL)=375.293    |
 | E(IMPR)=70.766     E(VDW )=25.010     E(CDIH)=52.822     E(NOE )=40.811     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1569.352        E(kin)=818.003       temperature=1020.168   |
 | Etotal =751.349    grad(E)=54.793     E(BOND)=204.408    E(ANGL)=373.623    |
 | E(IMPR)=71.840     E(VDW )=26.938     E(CDIH)=48.075     E(NOE )=26.465     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1525.133        E(kin)=785.486       temperature=979.615    |
 | Etotal =739.647    grad(E)=55.090     E(BOND)=204.751    E(ANGL)=385.521    |
 | E(IMPR)=69.899     E(VDW )=27.229     E(CDIH)=37.172     E(NOE )=15.075     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1550.885        E(kin)=800.153       temperature=997.906    |
 | Etotal =750.732    grad(E)=54.075     E(BOND)=199.198    E(ANGL)=339.368    |
 | E(IMPR)=90.323     E(VDW )=29.471     E(CDIH)=57.236     E(NOE )=35.135     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1581.712        E(kin)=846.225       temperature=1055.365   |
 | Etotal =735.488    grad(E)=55.090     E(BOND)=198.624    E(ANGL)=342.830    |
 | E(IMPR)=87.500     E(VDW )=30.552     E(CDIH)=50.425     E(NOE )=25.557     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1609.913        E(kin)=819.306       temperature=1021.794   |
 | Etotal =790.606    grad(E)=56.012     E(BOND)=233.453    E(ANGL)=324.092    |
 | E(IMPR)=104.742    E(VDW )=33.304     E(CDIH)=65.374     E(NOE )=29.641     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1580.027        E(kin)=827.858       temperature=1032.459   |
 | Etotal =752.169    grad(E)=54.726     E(BOND)=201.511    E(ANGL)=351.971    |
 | E(IMPR)=78.454     E(VDW )=34.069     E(CDIH)=66.306     E(NOE )=19.857     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1598.084        E(kin)=749.590       temperature=934.848    |
 | Etotal =848.494    grad(E)=60.449     E(BOND)=222.806    E(ANGL)=423.273    |
 | E(IMPR)=70.300     E(VDW )=34.712     E(CDIH)=76.237     E(NOE )=21.167     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1573.436        E(kin)=793.101       temperature=989.111    |
 | Etotal =780.335    grad(E)=55.066     E(BOND)=199.672    E(ANGL)=366.088    |
 | E(IMPR)=91.763     E(VDW )=34.754     E(CDIH)=67.697     E(NOE )=20.361     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1600.643        E(kin)=822.159       temperature=1025.351   |
 | Etotal =778.484    grad(E)=54.263     E(BOND)=204.506    E(ANGL)=367.686    |
 | E(IMPR)=86.180     E(VDW )=34.005     E(CDIH)=67.485     E(NOE )=18.623     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1578.326        E(kin)=784.314       temperature=978.153    |
 | Etotal =794.012    grad(E)=56.080     E(BOND)=206.458    E(ANGL)=342.716    |
 | E(IMPR)=111.394    E(VDW )=33.760     E(CDIH)=61.953     E(NOE )=37.730     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1571.486        E(kin)=809.328       temperature=1009.349   |
 | Etotal =762.159    grad(E)=56.574     E(BOND)=214.452    E(ANGL)=360.317    |
 | E(IMPR)=77.958     E(VDW )=36.694     E(CDIH)=56.011     E(NOE )=16.726     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1618.197        E(kin)=826.428       temperature=1030.675   |
 | Etotal =791.769    grad(E)=55.355     E(BOND)=169.983    E(ANGL)=399.878    |
 | E(IMPR)=108.867    E(VDW )=44.025     E(CDIH)=42.976     E(NOE )=26.040     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1617.376        E(kin)=738.610       temperature=921.153    |
 | Etotal =878.766    grad(E)=60.629     E(BOND)=216.358    E(ANGL)=424.372    |
 | E(IMPR)=103.883    E(VDW )=46.286     E(CDIH)=60.119     E(NOE )=27.748     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1618.771        E(kin)=834.300       temperature=1040.493   |
 | Etotal =784.471    grad(E)=57.276     E(BOND)=209.859    E(ANGL)=360.071    |
 | E(IMPR)=76.310     E(VDW )=44.212     E(CDIH)=69.272     E(NOE )=24.747     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1654.785        E(kin)=776.946       temperature=968.965    |
 | Etotal =877.839    grad(E)=60.529     E(BOND)=211.236    E(ANGL)=441.155    |
 | E(IMPR)=91.345     E(VDW )=43.066     E(CDIH)=68.366     E(NOE )=22.671     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1608.007        E(kin)=816.078       temperature=1017.767   |
 | Etotal =791.929    grad(E)=57.862     E(BOND)=206.708    E(ANGL)=370.662    |
 | E(IMPR)=84.659     E(VDW )=40.623     E(CDIH)=51.582     E(NOE )=37.695     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1573.504        E(kin)=800.917       temperature=998.860    |
 | Etotal =772.587    grad(E)=56.250     E(BOND)=221.842    E(ANGL)=351.037    |
 | E(IMPR)=84.784     E(VDW )=37.037     E(CDIH)=41.544     E(NOE )=36.344     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1584.792        E(kin)=794.317       temperature=990.628    |
 | Etotal =790.476    grad(E)=56.887     E(BOND)=211.850    E(ANGL)=404.493    |
 | E(IMPR)=78.660     E(VDW )=33.861     E(CDIH)=42.162     E(NOE )=19.449     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1547.308        E(kin)=832.283       temperature=1037.978   |
 | Etotal =715.025    grad(E)=57.029     E(BOND)=199.376    E(ANGL)=348.424    |
 | E(IMPR)=71.918     E(VDW )=31.902     E(CDIH)=50.914     E(NOE )=12.491     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1589.522        E(kin)=762.750       temperature=951.260    |
 | Etotal =826.773    grad(E)=57.828     E(BOND)=223.444    E(ANGL)=399.961    |
 | E(IMPR)=92.059     E(VDW )=28.245     E(CDIH)=58.913     E(NOE )=24.150     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1580.037        E(kin)=784.331       temperature=978.174    |
 | Etotal =795.705    grad(E)=58.302     E(BOND)=237.947    E(ANGL)=386.340    |
 | E(IMPR)=74.536     E(VDW )=26.776     E(CDIH)=53.014     E(NOE )=17.092     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1597.499        E(kin)=777.823       temperature=970.058    |
 | Etotal =819.676    grad(E)=58.668     E(BOND)=218.649    E(ANGL)=413.436    |
 | E(IMPR)=94.771     E(VDW )=26.072     E(CDIH)=52.626     E(NOE )=14.122     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1666.358        E(kin)=811.780       temperature=1012.407   |
 | Etotal =854.578    grad(E)=60.873     E(BOND)=260.234    E(ANGL)=380.186    |
 | E(IMPR)=99.055     E(VDW )=28.759     E(CDIH)=55.398     E(NOE )=30.946     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1659.357        E(kin)=805.713       temperature=1004.841   |
 | Etotal =853.644    grad(E)=59.062     E(BOND)=228.556    E(ANGL)=401.466    |
 | E(IMPR)=105.256    E(VDW )=32.375     E(CDIH)=58.005     E(NOE )=27.986     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1628.971        E(kin)=785.638       temperature=979.805    |
 | Etotal =843.333    grad(E)=59.177     E(BOND)=213.742    E(ANGL)=421.631    |
 | E(IMPR)=98.175     E(VDW )=28.693     E(CDIH)=68.375     E(NOE )=12.717     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1576.650        E(kin)=773.301       temperature=964.418    |
 | Etotal =803.349    grad(E)=59.789     E(BOND)=227.915    E(ANGL)=399.293    |
 | E(IMPR)=80.115     E(VDW )=28.052     E(CDIH)=56.903     E(NOE )=11.071     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1570.328        E(kin)=845.315       temperature=1054.230   |
 | Etotal =725.013    grad(E)=55.392     E(BOND)=214.363    E(ANGL)=313.760    |
 | E(IMPR)=83.010     E(VDW )=25.222     E(CDIH)=56.175     E(NOE )=32.482     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1588.125        E(kin)=816.672       temperature=1018.508   |
 | Etotal =771.454    grad(E)=58.518     E(BOND)=234.813    E(ANGL)=337.941    |
 | E(IMPR)=90.635     E(VDW )=24.877     E(CDIH)=64.006     E(NOE )=19.182     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1645.476        E(kin)=795.305       temperature=991.860    |
 | Etotal =850.171    grad(E)=60.646     E(BOND)=244.516    E(ANGL)=398.034    |
 | E(IMPR)=88.605     E(VDW )=26.113     E(CDIH)=60.724     E(NOE )=32.179     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1634.674        E(kin)=793.454       temperature=989.552    |
 | Etotal =841.220    grad(E)=61.695     E(BOND)=240.769    E(ANGL)=399.894    |
 | E(IMPR)=87.530     E(VDW )=23.939     E(CDIH)=40.431     E(NOE )=48.657     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1618.274        E(kin)=795.463       temperature=992.057    |
 | Etotal =822.811    grad(E)=59.520     E(BOND)=201.850    E(ANGL)=403.706    |
 | E(IMPR)=125.458    E(VDW )=21.344     E(CDIH)=38.474     E(NOE )=31.978     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1593.422        E(kin)=810.427       temperature=1010.720   |
 | Etotal =782.995    grad(E)=59.167     E(BOND)=258.578    E(ANGL)=351.350    |
 | E(IMPR)=83.253     E(VDW )=20.602     E(CDIH)=43.124     E(NOE )=26.089     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1584.461        E(kin)=808.157       temperature=1007.889   |
 | Etotal =776.304    grad(E)=60.867     E(BOND)=244.191    E(ANGL)=376.544    |
 | E(IMPR)=74.459     E(VDW )=20.080     E(CDIH)=44.110     E(NOE )=16.920     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1584.851        E(kin)=810.077       temperature=1010.283   |
 | Etotal =774.774    grad(E)=60.321     E(BOND)=231.946    E(ANGL)=350.805    |
 | E(IMPR)=91.930     E(VDW )=22.026     E(CDIH)=45.285     E(NOE )=32.782     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1613.806        E(kin)=764.383       temperature=953.296    |
 | Etotal =849.423    grad(E)=62.995     E(BOND)=273.451    E(ANGL)=403.182    |
 | E(IMPR)=79.730     E(VDW )=24.351     E(CDIH)=45.929     E(NOE )=22.780     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1633.665        E(kin)=793.699       temperature=989.858    |
 | Etotal =839.966    grad(E)=60.785     E(BOND)=223.147    E(ANGL)=441.542    |
 | E(IMPR)=81.600     E(VDW )=26.257     E(CDIH)=49.987     E(NOE )=17.433     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1661.600        E(kin)=790.515       temperature=985.886    |
 | Etotal =871.085    grad(E)=64.555     E(BOND)=271.360    E(ANGL)=407.268    |
 | E(IMPR)=86.309     E(VDW )=25.157     E(CDIH)=50.934     E(NOE )=30.057     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1607.866        E(kin)=831.253       temperature=1036.693   |
 | Etotal =776.613    grad(E)=58.637     E(BOND)=218.439    E(ANGL)=372.514    |
 | E(IMPR)=99.362     E(VDW )=24.907     E(CDIH)=47.065     E(NOE )=14.326     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1601.359        E(kin)=821.888       temperature=1025.013   |
 | Etotal =779.471    grad(E)=58.986     E(BOND)=205.914    E(ANGL)=402.441    |
 | E(IMPR)=82.970     E(VDW )=22.076     E(CDIH)=42.171     E(NOE )=23.898     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1589.119        E(kin)=738.804       temperature=921.395    |
 | Etotal =850.315    grad(E)=62.481     E(BOND)=234.123    E(ANGL)=436.639    |
 | E(IMPR)=101.190    E(VDW )=24.259     E(CDIH)=34.859     E(NOE )=19.244     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1607.173        E(kin)=797.654       temperature=994.789    |
 | Etotal =809.519    grad(E)=61.674     E(BOND)=209.070    E(ANGL)=408.141    |
 | E(IMPR)=92.390     E(VDW )=25.895     E(CDIH)=40.417     E(NOE )=33.605     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1633.802        E(kin)=831.674       temperature=1037.218   |
 | Etotal =802.127    grad(E)=60.921     E(BOND)=249.273    E(ANGL)=366.161    |
 | E(IMPR)=80.324     E(VDW )=27.997     E(CDIH)=50.168     E(NOE )=28.204     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1582.187        E(kin)=789.023       temperature=984.026    |
 | Etotal =793.164    grad(E)=65.021     E(BOND)=234.921    E(ANGL)=382.900    |
 | E(IMPR)=87.139     E(VDW )=33.509     E(CDIH)=45.004     E(NOE )=9.691      |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1561.282        E(kin)=784.394       temperature=978.253    |
 | Etotal =776.888    grad(E)=61.147     E(BOND)=222.519    E(ANGL)=363.435    |
 | E(IMPR)=76.078     E(VDW )=36.141     E(CDIH)=49.242     E(NOE )=29.472     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1620.460        E(kin)=786.415       temperature=980.773    |
 | Etotal =834.045    grad(E)=63.105     E(BOND)=248.080    E(ANGL)=380.675    |
 | E(IMPR)=90.830     E(VDW )=39.379     E(CDIH)=52.878     E(NOE )=22.203     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1636.496        E(kin)=812.862       temperature=1013.757   |
 | Etotal =823.634    grad(E)=62.091     E(BOND)=240.837    E(ANGL)=395.440    |
 | E(IMPR)=87.393     E(VDW )=43.287     E(CDIH)=45.728     E(NOE )=10.949     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1612.083        E(kin)=841.229       temperature=1049.135   |
 | Etotal =770.854    grad(E)=58.408     E(BOND)=236.333    E(ANGL)=347.041    |
 | E(IMPR)=75.831     E(VDW )=39.803     E(CDIH)=43.693     E(NOE )=28.152     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1631.282        E(kin)=763.191       temperature=951.809    |
 | Etotal =868.091    grad(E)=62.806     E(BOND)=246.859    E(ANGL)=424.985    |
 | E(IMPR)=95.910     E(VDW )=41.844     E(CDIH)=32.006     E(NOE )=26.487     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1633.676        E(kin)=821.308       temperature=1024.289   |
 | Etotal =812.369    grad(E)=58.684     E(BOND)=242.512    E(ANGL)=365.711    |
 | E(IMPR)=98.824     E(VDW )=43.428     E(CDIH)=42.261     E(NOE )=19.632     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1618.602        E(kin)=809.588       temperature=1009.673   |
 | Etotal =809.014    grad(E)=62.903     E(BOND)=261.633    E(ANGL)=368.352    |
 | E(IMPR)=83.581     E(VDW )=40.207     E(CDIH)=37.702     E(NOE )=17.539     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1619.149        E(kin)=827.410       temperature=1031.900   |
 | Etotal =791.738    grad(E)=61.060     E(BOND)=214.233    E(ANGL)=390.104    |
 | E(IMPR)=83.562     E(VDW )=40.830     E(CDIH)=34.579     E(NOE )=28.430     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1626.324        E(kin)=828.269       temperature=1032.971   |
 | Etotal =798.056    grad(E)=64.196     E(BOND)=243.842    E(ANGL)=387.075    |
 | E(IMPR)=76.238     E(VDW )=41.557     E(CDIH)=30.056     E(NOE )=19.288     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1622.401        E(kin)=783.480       temperature=977.113    |
 | Etotal =838.921    grad(E)=64.454     E(BOND)=255.903    E(ANGL)=416.537    |
 | E(IMPR)=80.064     E(VDW )=40.049     E(CDIH)=29.918     E(NOE )=16.450     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1592.285        E(kin)=841.853       temperature=1049.913   |
 | Etotal =750.432    grad(E)=59.658     E(BOND)=221.905    E(ANGL)=372.151    |
 | E(IMPR)=76.953     E(VDW )=39.908     E(CDIH)=29.112     E(NOE )=10.402     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1570.230        E(kin)=791.481       temperature=987.091    |
 | Etotal =778.749    grad(E)=60.908     E(BOND)=244.298    E(ANGL)=370.061    |
 | E(IMPR)=76.040     E(VDW )=40.788     E(CDIH)=27.973     E(NOE )=19.590     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1611.784        E(kin)=816.175       temperature=1017.889   |
 | Etotal =795.609    grad(E)=60.871     E(BOND)=221.789    E(ANGL)=412.322    |
 | E(IMPR)=77.147     E(VDW )=39.579     E(CDIH)=30.079     E(NOE )=14.692     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1601.434        E(kin)=842.121       temperature=1050.246   |
 | Etotal =759.313    grad(E)=59.619     E(BOND)=225.750    E(ANGL)=364.243    |
 | E(IMPR)=101.728    E(VDW )=35.163     E(CDIH)=22.975     E(NOE )=9.455      |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1603.335        E(kin)=805.442       temperature=1004.503   |
 | Etotal =797.893    grad(E)=62.620     E(BOND)=275.490    E(ANGL)=377.087    |
 | E(IMPR)=77.687     E(VDW )=30.061     E(CDIH)=29.422     E(NOE )=8.144      |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1587.909        E(kin)=846.493       temperature=1055.699   |
 | Etotal =741.416    grad(E)=60.968     E(BOND)=253.124    E(ANGL)=334.864    |
 | E(IMPR)=89.001     E(VDW )=25.560     E(CDIH)=25.519     E(NOE )=13.349     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1593.004        E(kin)=763.939       temperature=952.742    |
 | Etotal =829.065    grad(E)=62.198     E(BOND)=262.554    E(ANGL)=406.129    |
 | E(IMPR)=95.121     E(VDW )=22.425     E(CDIH)=21.845     E(NOE )=20.993     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1605.831        E(kin)=774.162       temperature=965.492    |
 | Etotal =831.668    grad(E)=64.394     E(BOND)=283.010    E(ANGL)=384.794    |
 | E(IMPR)=93.869     E(VDW )=18.807     E(CDIH)=30.528     E(NOE )=20.661     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1621.651        E(kin)=835.310       temperature=1041.753   |
 | Etotal =786.341    grad(E)=61.659     E(BOND)=266.719    E(ANGL)=356.652    |
 | E(IMPR)=80.029     E(VDW )=18.193     E(CDIH)=47.472     E(NOE )=17.275     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1628.513        E(kin)=786.781       temperature=981.230    |
 | Etotal =841.732    grad(E)=59.266     E(BOND)=237.429    E(ANGL)=429.245    |
 | E(IMPR)=93.296     E(VDW )=17.723     E(CDIH)=41.398     E(NOE )=22.640     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1594.452        E(kin)=770.004       temperature=960.306    |
 | Etotal =824.448    grad(E)=61.688     E(BOND)=254.682    E(ANGL)=402.598    |
 | E(IMPR)=96.807     E(VDW )=16.000     E(CDIH)=38.317     E(NOE )=16.044     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1625.707        E(kin)=816.932       temperature=1018.833   |
 | Etotal =808.775    grad(E)=61.821     E(BOND)=221.840    E(ANGL)=398.119    |
 | E(IMPR)=102.261    E(VDW )=17.475     E(CDIH)=38.934     E(NOE )=30.146     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1619.940        E(kin)=772.576       temperature=963.514    |
 | Etotal =847.364    grad(E)=61.087     E(BOND)=252.083    E(ANGL)=410.993    |
 | E(IMPR)=111.842    E(VDW )=16.710     E(CDIH)=34.041     E(NOE )=21.696     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1624.665        E(kin)=783.371       temperature=976.977    |
 | Etotal =841.294    grad(E)=64.483     E(BOND)=240.911    E(ANGL)=454.201    |
 | E(IMPR)=79.559     E(VDW )=17.764     E(CDIH)=34.142     E(NOE )=14.717     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1644.209        E(kin)=794.479       temperature=990.831    |
 | Etotal =849.730    grad(E)=63.806     E(BOND)=257.219    E(ANGL)=414.922    |
 | E(IMPR)=109.650    E(VDW )=16.254     E(CDIH)=32.231     E(NOE )=19.453     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1637.295        E(kin)=802.223       temperature=1000.489   |
 | Etotal =835.071    grad(E)=64.034     E(BOND)=263.493    E(ANGL)=430.555    |
 | E(IMPR)=76.599     E(VDW )=17.268     E(CDIH)=37.280     E(NOE )=9.876      |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1606.883        E(kin)=787.692       temperature=982.366    |
 | Etotal =819.191    grad(E)=64.266     E(BOND)=254.289    E(ANGL)=391.375    |
 | E(IMPR)=105.329    E(VDW )=14.959     E(CDIH)=26.582     E(NOE )=26.657     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1579.834        E(kin)=793.272       temperature=989.325    |
 | Etotal =786.562    grad(E)=60.826     E(BOND)=240.433    E(ANGL)=399.448    |
 | E(IMPR)=86.036     E(VDW )=15.889     E(CDIH)=30.907     E(NOE )=13.848     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1611.163        E(kin)=803.621       temperature=1002.231   |
 | Etotal =807.542    grad(E)=62.123     E(BOND)=219.205    E(ANGL)=431.511    |
 | E(IMPR)=86.356     E(VDW )=16.034     E(CDIH)=31.764     E(NOE )=22.672     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1572.733        E(kin)=772.467       temperature=963.378    |
 | Etotal =800.266    grad(E)=62.118     E(BOND)=258.433    E(ANGL)=371.991    |
 | E(IMPR)=92.097     E(VDW )=19.497     E(CDIH)=37.734     E(NOE )=20.514     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1616.352        E(kin)=784.684       temperature=978.614    |
 | Etotal =831.668    grad(E)=65.083     E(BOND)=263.066    E(ANGL)=425.381    |
 | E(IMPR)=74.567     E(VDW )=21.342     E(CDIH)=27.325     E(NOE )=19.987     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1575.108        E(kin)=802.147       temperature=1000.394   |
 | Etotal =772.960    grad(E)=62.084     E(BOND)=291.011    E(ANGL)=345.948    |
 | E(IMPR)=76.243     E(VDW )=19.129     E(CDIH)=35.155     E(NOE )=5.475      |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1586.282        E(kin)=824.151       temperature=1027.835   |
 | Etotal =762.131    grad(E)=63.646     E(BOND)=251.159    E(ANGL)=377.386    |
 | E(IMPR)=67.674     E(VDW )=16.065     E(CDIH)=36.041     E(NOE )=13.806     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1612.641        E(kin)=815.746       temperature=1017.353   |
 | Etotal =796.895    grad(E)=63.060     E(BOND)=259.118    E(ANGL)=363.266    |
 | E(IMPR)=85.112     E(VDW )=14.731     E(CDIH)=40.307     E(NOE )=34.362     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1619.616        E(kin)=788.936       temperature=983.917    |
 | Etotal =830.680    grad(E)=63.815     E(BOND)=269.812    E(ANGL)=381.228    |
 | E(IMPR)=85.646     E(VDW )=17.685     E(CDIH)=54.972     E(NOE )=21.338     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1626.348        E(kin)=813.003       temperature=1013.932   |
 | Etotal =813.345    grad(E)=62.425     E(BOND)=236.194    E(ANGL)=380.436    |
 | E(IMPR)=95.828     E(VDW )=21.124     E(CDIH)=54.413     E(NOE )=25.351     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1658.251        E(kin)=824.021       temperature=1027.673   |
 | Etotal =834.230    grad(E)=64.763     E(BOND)=263.270    E(ANGL)=378.864    |
 | E(IMPR)=90.795     E(VDW )=22.165     E(CDIH)=57.231     E(NOE )=21.905     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1637.310        E(kin)=798.537       temperature=995.892    |
 | Etotal =838.773    grad(E)=64.620     E(BOND)=260.383    E(ANGL)=386.253    |
 | E(IMPR)=101.477    E(VDW )=24.120     E(CDIH)=56.501     E(NOE )=10.038     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1605.020        E(kin)=750.994       temperature=936.599    |
 | Etotal =854.025    grad(E)=65.711     E(BOND)=284.230    E(ANGL)=397.144    |
 | E(IMPR)=81.929     E(VDW )=23.706     E(CDIH)=53.018     E(NOE )=13.999     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1631.053        E(kin)=773.442       temperature=964.594    |
 | Etotal =857.611    grad(E)=68.281     E(BOND)=265.841    E(ANGL)=416.566    |
 | E(IMPR)=85.522     E(VDW )=21.400     E(CDIH)=55.973     E(NOE )=12.308     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1620.866        E(kin)=783.215       temperature=976.782    |
 | Etotal =837.651    grad(E)=65.784     E(BOND)=282.642    E(ANGL)=356.598    |
 | E(IMPR)=118.209    E(VDW )=20.134     E(CDIH)=45.010     E(NOE )=15.058     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1601.069        E(kin)=785.037       temperature=979.055    |
 | Etotal =816.032    grad(E)=66.452     E(BOND)=301.138    E(ANGL)=338.985    |
 | E(IMPR)=81.433     E(VDW )=18.269     E(CDIH)=49.295     E(NOE )=26.913     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1605.976        E(kin)=768.747       temperature=958.739    |
 | Etotal =837.228    grad(E)=63.503     E(BOND)=271.414    E(ANGL)=393.987    |
 | E(IMPR)=93.111     E(VDW )=18.850     E(CDIH)=35.486     E(NOE )=24.381     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1600.773        E(kin)=787.417       temperature=982.023    |
 | Etotal =813.356    grad(E)=65.097     E(BOND)=250.825    E(ANGL)=393.596    |
 | E(IMPR)=85.911     E(VDW )=18.007     E(CDIH)=41.683     E(NOE )=23.333     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1617.804        E(kin)=793.261       temperature=989.311    |
 | Etotal =824.543    grad(E)=65.257     E(BOND)=262.086    E(ANGL)=383.396    |
 | E(IMPR)=93.673     E(VDW )=18.302     E(CDIH)=44.497     E(NOE )=22.590     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1592.627        E(kin)=777.757       temperature=969.975    |
 | Etotal =814.870    grad(E)=65.774     E(BOND)=241.435    E(ANGL)=396.956    |
 | E(IMPR)=103.087    E(VDW )=18.317     E(CDIH)=30.735     E(NOE )=24.340     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1574.463        E(kin)=777.321       temperature=969.432    |
 | Etotal =797.142    grad(E)=65.812     E(BOND)=268.317    E(ANGL)=381.417    |
 | E(IMPR)=78.490     E(VDW )=17.578     E(CDIH)=36.782     E(NOE )=14.557     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1590.411        E(kin)=810.152       temperature=1010.377   |
 | Etotal =780.258    grad(E)=64.506     E(BOND)=242.427    E(ANGL)=367.383    |
 | E(IMPR)=81.959     E(VDW )=18.368     E(CDIH)=50.340     E(NOE )=19.780     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1608.570        E(kin)=808.760       temperature=1008.640   |
 | Etotal =799.810    grad(E)=63.908     E(BOND)=252.768    E(ANGL)=378.102    |
 | E(IMPR)=81.776     E(VDW )=17.543     E(CDIH)=35.007     E(NOE )=34.615     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1605.561        E(kin)=818.541       temperature=1020.838   |
 | Etotal =787.021    grad(E)=64.356     E(BOND)=264.311    E(ANGL)=371.665    |
 | E(IMPR)=80.930     E(VDW )=18.222     E(CDIH)=28.598     E(NOE )=23.294     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1615.442        E(kin)=810.304       temperature=1010.566   |
 | Etotal =805.138    grad(E)=64.275     E(BOND)=258.043    E(ANGL)=404.054    |
 | E(IMPR)=83.263     E(VDW )=18.312     E(CDIH)=23.126     E(NOE )=18.340     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1588.909        E(kin)=839.736       temperature=1047.272   |
 | Etotal =749.173    grad(E)=64.129     E(BOND)=234.387    E(ANGL)=375.947    |
 | E(IMPR)=71.298     E(VDW )=17.617     E(CDIH)=40.127     E(NOE )=9.798      |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1596.979        E(kin)=800.686       temperature=998.571    |
 | Etotal =796.294    grad(E)=66.539     E(BOND)=298.056    E(ANGL)=353.823    |
 | E(IMPR)=69.190     E(VDW )=19.004     E(CDIH)=39.740     E(NOE )=16.481     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1596.394        E(kin)=788.946       temperature=983.930    |
 | Etotal =807.448    grad(E)=64.613     E(BOND)=272.291    E(ANGL)=367.129    |
 | E(IMPR)=99.144     E(VDW )=20.614     E(CDIH)=35.859     E(NOE )=12.411     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1601.256        E(kin)=799.923       temperature=997.619    |
 | Etotal =801.333    grad(E)=65.046     E(BOND)=294.625    E(ANGL)=338.762    |
 | E(IMPR)=86.800     E(VDW )=21.377     E(CDIH)=42.672     E(NOE )=17.098     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1615.729        E(kin)=834.765       temperature=1041.072   |
 | Etotal =780.964    grad(E)=65.741     E(BOND)=273.855    E(ANGL)=362.497    |
 | E(IMPR)=58.954     E(VDW )=23.739     E(CDIH)=51.189     E(NOE )=10.730     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1619.822        E(kin)=792.461       temperature=988.314    |
 | Etotal =827.361    grad(E)=63.935     E(BOND)=260.494    E(ANGL)=410.643    |
 | E(IMPR)=82.414     E(VDW )=26.442     E(CDIH)=35.260     E(NOE )=12.107     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1609.242        E(kin)=793.113       temperature=989.126    |
 | Etotal =816.129    grad(E)=68.349     E(BOND)=292.403    E(ANGL)=363.746    |
 | E(IMPR)=80.006     E(VDW )=27.279     E(CDIH)=34.202     E(NOE )=18.492     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1608.205        E(kin)=803.687       temperature=1002.314   |
 | Etotal =804.518    grad(E)=65.144     E(BOND)=262.036    E(ANGL)=375.671    |
 | E(IMPR)=70.827     E(VDW )=27.102     E(CDIH)=53.462     E(NOE )=15.421     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1637.098        E(kin)=811.454       temperature=1012.001   |
 | Etotal =825.644    grad(E)=68.264     E(BOND)=309.662    E(ANGL)=342.621    |
 | E(IMPR)=73.243     E(VDW )=28.902     E(CDIH)=57.693     E(NOE )=13.524     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1646.461        E(kin)=809.086       temperature=1009.047   |
 | Etotal =837.375    grad(E)=66.407     E(BOND)=297.873    E(ANGL)=380.490    |
 | E(IMPR)=67.411     E(VDW )=28.744     E(CDIH)=48.858     E(NOE )=14.000     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1653.757        E(kin)=817.946       temperature=1020.097   |
 | Etotal =835.811    grad(E)=68.483     E(BOND)=255.007    E(ANGL)=413.600    |
 | E(IMPR)=71.614     E(VDW )=27.861     E(CDIH)=45.520     E(NOE )=22.209     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1641.352        E(kin)=845.375       temperature=1054.305   |
 | Etotal =795.977    grad(E)=66.190     E(BOND)=278.168    E(ANGL)=345.238    |
 | E(IMPR)=73.395     E(VDW )=28.932     E(CDIH)=37.655     E(NOE )=32.589     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1622.984        E(kin)=867.972       temperature=1082.487   |
 | Etotal =755.012    grad(E)=65.380     E(BOND)=263.010    E(ANGL)=364.696    |
 | E(IMPR)=57.735     E(VDW )=27.038     E(CDIH)=28.319     E(NOE )=14.214     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1596.273        E(kin)=826.951       temperature=1031.327   |
 | Etotal =769.322    grad(E)=64.215     E(BOND)=267.172    E(ANGL)=345.729    |
 | E(IMPR)=72.852     E(VDW )=26.043     E(CDIH)=40.098     E(NOE )=17.430     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1594.750        E(kin)=798.358       temperature=995.668    |
 | Etotal =796.392    grad(E)=64.399     E(BOND)=289.064    E(ANGL)=342.496    |
 | E(IMPR)=95.733     E(VDW )=22.916     E(CDIH)=33.561     E(NOE )=12.621     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1612.486        E(kin)=781.154       temperature=974.213    |
 | Etotal =831.331    grad(E)=67.568     E(BOND)=267.706    E(ANGL)=388.420    |
 | E(IMPR)=94.484     E(VDW )=23.539     E(CDIH)=40.498     E(NOE )=16.686     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1644.304        E(kin)=764.652       temperature=953.632    |
 | Etotal =879.652    grad(E)=68.245     E(BOND)=286.409    E(ANGL)=408.125    |
 | E(IMPR)=88.099     E(VDW )=23.064     E(CDIH)=50.952     E(NOE )=23.003     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1649.630        E(kin)=866.869       temperature=1081.112   |
 | Etotal =782.761    grad(E)=63.400     E(BOND)=251.552    E(ANGL)=343.128    |
 | E(IMPR)=80.568     E(VDW )=21.613     E(CDIH)=61.392     E(NOE )=24.508     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1631.400        E(kin)=771.670       temperature=962.384    |
 | Etotal =859.729    grad(E)=67.982     E(BOND)=262.222    E(ANGL)=439.317    |
 | E(IMPR)=72.229     E(VDW )=21.261     E(CDIH)=47.527     E(NOE )=17.174     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1604.084        E(kin)=836.084       temperature=1042.717   |
 | Etotal =768.000    grad(E)=63.988     E(BOND)=258.650    E(ANGL)=350.966    |
 | E(IMPR)=75.800     E(VDW )=21.165     E(CDIH)=40.569     E(NOE )=20.851     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1606.340        E(kin)=812.320       temperature=1013.080   |
 | Etotal =794.020    grad(E)=64.334     E(BOND)=284.686    E(ANGL)=346.130    |
 | E(IMPR)=86.755     E(VDW )=19.743     E(CDIH)=35.334     E(NOE )=21.372     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1587.569        E(kin)=807.405       temperature=1006.951   |
 | Etotal =780.164    grad(E)=64.211     E(BOND)=228.273    E(ANGL)=421.700    |
 | E(IMPR)=67.245     E(VDW )=17.734     E(CDIH)=25.763     E(NOE )=19.450     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1582.670        E(kin)=797.542       temperature=994.651    |
 | Etotal =785.128    grad(E)=65.473     E(BOND)=242.620    E(ANGL)=396.083    |
 | E(IMPR)=79.316     E(VDW )=17.111     E(CDIH)=28.487     E(NOE )=21.512     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1609.531        E(kin)=795.556       temperature=992.174    |
 | Etotal =813.975    grad(E)=66.343     E(BOND)=283.263    E(ANGL)=375.298    |
 | E(IMPR)=75.073     E(VDW )=15.391     E(CDIH)=44.099     E(NOE )=20.851     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1608.936        E(kin)=762.619       temperature=951.096    |
 | Etotal =846.317    grad(E)=66.363     E(BOND)=271.743    E(ANGL)=400.674    |
 | E(IMPR)=95.424     E(VDW )=14.784     E(CDIH)=49.851     E(NOE )=13.840     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1595.208        E(kin)=813.451       temperature=1014.491   |
 | Etotal =781.757    grad(E)=63.664     E(BOND)=265.472    E(ANGL)=365.148    |
 | E(IMPR)=92.733     E(VDW )=13.693     E(CDIH)=32.129     E(NOE )=12.582     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1616.863        E(kin)=814.486       temperature=1015.782   |
 | Etotal =802.377    grad(E)=64.848     E(BOND)=253.898    E(ANGL)=393.767    |
 | E(IMPR)=84.125     E(VDW )=13.426     E(CDIH)=33.339     E(NOE )=23.822     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1624.016        E(kin)=802.467       temperature=1000.793   |
 | Etotal =821.549    grad(E)=64.777     E(BOND)=230.700    E(ANGL)=435.265    |
 | E(IMPR)=70.627     E(VDW )=13.275     E(CDIH)=35.320     E(NOE )=36.362     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1593.098        E(kin)=770.833       temperature=961.340    |
 | Etotal =822.265    grad(E)=67.890     E(BOND)=265.561    E(ANGL)=401.298    |
 | E(IMPR)=86.486     E(VDW )=12.862     E(CDIH)=34.853     E(NOE )=21.205     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1603.223        E(kin)=809.983       temperature=1010.165   |
 | Etotal =793.241    grad(E)=63.965     E(BOND)=250.868    E(ANGL)=369.769    |
 | E(IMPR)=93.265     E(VDW )=13.202     E(CDIH)=51.995     E(NOE )=14.143     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1607.584        E(kin)=815.980       temperature=1017.645   |
 | Etotal =791.604    grad(E)=66.691     E(BOND)=248.260    E(ANGL)=384.467    |
 | E(IMPR)=90.942     E(VDW )=12.024     E(CDIH)=39.963     E(NOE )=15.948     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1582.404        E(kin)=779.157       temperature=971.721    |
 | Etotal =803.248    grad(E)=63.897     E(BOND)=221.185    E(ANGL)=422.902    |
 | E(IMPR)=96.171     E(VDW )=13.733     E(CDIH)=31.793     E(NOE )=17.463     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1612.956        E(kin)=844.044       temperature=1052.645   |
 | Etotal =768.913    grad(E)=63.170     E(BOND)=253.179    E(ANGL)=352.368    |
 | E(IMPR)=93.459     E(VDW )=14.563     E(CDIH)=35.845     E(NOE )=19.496     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1615.970        E(kin)=762.060       temperature=950.399    |
 | Etotal =853.910    grad(E)=67.484     E(BOND)=278.069    E(ANGL)=421.413    |
 | E(IMPR)=88.379     E(VDW )=14.728     E(CDIH)=31.277     E(NOE )=20.044     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1648.842        E(kin)=819.131       temperature=1021.575   |
 | Etotal =829.711    grad(E)=66.651     E(BOND)=274.810    E(ANGL)=386.369    |
 | E(IMPR)=102.275    E(VDW )=16.638     E(CDIH)=27.414     E(NOE )=22.206     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1613.954        E(kin)=761.563       temperature=949.779    |
 | Etotal =852.391    grad(E)=65.202     E(BOND)=264.945    E(ANGL)=423.658    |
 | E(IMPR)=96.522     E(VDW )=17.984     E(CDIH)=27.032     E(NOE )=22.250     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1583.628        E(kin)=851.169       temperature=1061.531   |
 | Etotal =732.459    grad(E)=60.807     E(BOND)=239.375    E(ANGL)=324.071    |
 | E(IMPR)=82.352     E(VDW )=18.328     E(CDIH)=45.523     E(NOE )=22.810     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1626.114        E(kin)=793.067       temperature=989.069    |
 | Etotal =833.047    grad(E)=65.741     E(BOND)=237.474    E(ANGL)=410.591    |
 | E(IMPR)=106.098    E(VDW )=18.289     E(CDIH)=46.667     E(NOE )=13.928     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1619.913        E(kin)=817.324       temperature=1019.321   |
 | Etotal =802.590    grad(E)=63.452     E(BOND)=267.942    E(ANGL)=368.695    |
 | E(IMPR)=92.644     E(VDW )=17.378     E(CDIH)=33.359     E(NOE )=22.572     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1611.401        E(kin)=823.060       temperature=1026.476   |
 | Etotal =788.340    grad(E)=63.597     E(BOND)=246.407    E(ANGL)=362.133    |
 | E(IMPR)=106.630    E(VDW )=15.887     E(CDIH)=40.752     E(NOE )=16.530     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1602.105        E(kin)=759.193       temperature=946.823    |
 | Etotal =842.912    grad(E)=66.239     E(BOND)=267.250    E(ANGL)=384.785    |
 | E(IMPR)=111.817    E(VDW )=15.890     E(CDIH)=37.604     E(NOE )=25.566     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1598.542        E(kin)=815.899       temperature=1017.544   |
 | Etotal =782.643    grad(E)=66.995     E(BOND)=266.177    E(ANGL)=358.257    |
 | E(IMPR)=81.815     E(VDW )=16.969     E(CDIH)=38.706     E(NOE )=20.720     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1633.307        E(kin)=800.927       temperature=998.871    |
 | Etotal =832.381    grad(E)=63.826     E(BOND)=227.239    E(ANGL)=432.413    |
 | E(IMPR)=93.527     E(VDW )=18.159     E(CDIH)=38.661     E(NOE )=22.382     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1610.094        E(kin)=810.593       temperature=1010.926   |
 | Etotal =799.501    grad(E)=65.626     E(BOND)=246.613    E(ANGL)=392.852    |
 | E(IMPR)=97.388     E(VDW )=18.032     E(CDIH)=34.957     E(NOE )=9.658      |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1626.504        E(kin)=823.493       temperature=1027.015   |
 | Etotal =803.012    grad(E)=66.483     E(BOND)=265.817    E(ANGL)=382.360    |
 | E(IMPR)=82.005     E(VDW )=18.099     E(CDIH)=37.763     E(NOE )=16.968     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1653.772        E(kin)=855.781       temperature=1067.282   |
 | Etotal =797.991    grad(E)=64.375     E(BOND)=255.700    E(ANGL)=385.419    |
 | E(IMPR)=87.457     E(VDW )=18.954     E(CDIH)=35.531     E(NOE )=14.931     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1642.689        E(kin)=787.142       temperature=981.680    |
 | Etotal =855.547    grad(E)=68.023     E(BOND)=276.556    E(ANGL)=405.312    |
 | E(IMPR)=101.552    E(VDW )=18.433     E(CDIH)=36.631     E(NOE )=17.063     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1608.824        E(kin)=796.561       temperature=993.427    |
 | Etotal =812.263    grad(E)=62.962     E(BOND)=263.121    E(ANGL)=382.340    |
 | E(IMPR)=91.866     E(VDW )=19.041     E(CDIH)=33.482     E(NOE )=22.413     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1642.265        E(kin)=800.300       temperature=998.090    |
 | Etotal =841.965    grad(E)=68.222     E(BOND)=268.946    E(ANGL)=420.988    |
 | E(IMPR)=77.098     E(VDW )=18.366     E(CDIH)=32.544     E(NOE )=24.024     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1638.230        E(kin)=780.946       temperature=973.953    |
 | Etotal =857.283    grad(E)=66.450     E(BOND)=277.405    E(ANGL)=410.089    |
 | E(IMPR)=99.089     E(VDW )=19.003     E(CDIH)=32.590     E(NOE )=19.108     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1625.989        E(kin)=776.323       temperature=968.187    |
 | Etotal =849.666    grad(E)=67.825     E(BOND)=288.524    E(ANGL)=401.518    |
 | E(IMPR)=91.475     E(VDW )=17.270     E(CDIH)=32.606     E(NOE )=18.272     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1640.064        E(kin)=811.863       temperature=1012.510   |
 | Etotal =828.202    grad(E)=69.404     E(BOND)=292.024    E(ANGL)=373.477    |
 | E(IMPR)=99.278     E(VDW )=15.841     E(CDIH)=33.086     E(NOE )=14.495     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1589.736        E(kin)=794.086       temperature=990.340    |
 | Etotal =795.650    grad(E)=66.733     E(BOND)=271.836    E(ANGL)=362.121    |
 | E(IMPR)=84.795     E(VDW )=15.680     E(CDIH)=33.261     E(NOE )=27.958     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1603.890        E(kin)=804.068       temperature=1002.789   |
 | Etotal =799.822    grad(E)=65.880     E(BOND)=256.187    E(ANGL)=381.784    |
 | E(IMPR)=87.441     E(VDW )=14.931     E(CDIH)=36.699     E(NOE )=22.780     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1618.734        E(kin)=818.747       temperature=1021.096   |
 | Etotal =799.986    grad(E)=65.133     E(BOND)=294.822    E(ANGL)=337.736    |
 | E(IMPR)=98.114     E(VDW )=15.689     E(CDIH)=37.979     E(NOE )=15.647     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1625.264        E(kin)=777.414       temperature=969.547    |
 | Etotal =847.850    grad(E)=65.894     E(BOND)=273.073    E(ANGL)=401.478    |
 | E(IMPR)=93.476     E(VDW )=15.132     E(CDIH)=39.222     E(NOE )=25.469     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1633.441        E(kin)=780.921       temperature=973.921    |
 | Etotal =852.520    grad(E)=65.155     E(BOND)=295.711    E(ANGL)=392.948    |
 | E(IMPR)=84.556     E(VDW )=15.782     E(CDIH)=43.794     E(NOE )=19.730     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1619.423        E(kin)=800.029       temperature=997.752    |
 | Etotal =819.394    grad(E)=68.242     E(BOND)=305.193    E(ANGL)=364.597    |
 | E(IMPR)=85.710     E(VDW )=15.896     E(CDIH)=38.967     E(NOE )=9.030      |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1616.287        E(kin)=804.332       temperature=1003.118   |
 | Etotal =811.955    grad(E)=66.879     E(BOND)=284.470    E(ANGL)=375.920    |
 | E(IMPR)=76.073     E(VDW )=15.076     E(CDIH)=48.957     E(NOE )=11.460     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1638.862        E(kin)=756.752       temperature=943.779    |
 | Etotal =882.109    grad(E)=70.861     E(BOND)=282.628    E(ANGL)=440.333    |
 | E(IMPR)=69.071     E(VDW )=15.093     E(CDIH)=42.646     E(NOE )=32.338     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1681.801        E(kin)=826.869       temperature=1031.225   |
 | Etotal =854.932    grad(E)=68.950     E(BOND)=278.749    E(ANGL)=393.828    |
 | E(IMPR)=99.293     E(VDW )=14.994     E(CDIH)=49.020     E(NOE )=19.047     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1640.734        E(kin)=829.750       temperature=1034.818   |
 | Etotal =810.984    grad(E)=67.399     E(BOND)=258.839    E(ANGL)=364.066    |
 | E(IMPR)=113.531    E(VDW )=15.861     E(CDIH)=41.504     E(NOE )=17.184     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1630.154        E(kin)=800.757       temperature=998.660    |
 | Etotal =829.397    grad(E)=69.280     E(BOND)=270.407    E(ANGL)=400.842    |
 | E(IMPR)=94.647     E(VDW )=15.928     E(CDIH)=34.101     E(NOE )=13.473     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1620.440        E(kin)=781.416       temperature=974.538    |
 | Etotal =839.024    grad(E)=68.652     E(BOND)=274.422    E(ANGL)=412.605    |
 | E(IMPR)=79.637     E(VDW )=16.583     E(CDIH)=38.979     E(NOE )=16.798     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1625.977        E(kin)=815.907       temperature=1017.554   |
 | Etotal =810.070    grad(E)=68.058     E(BOND)=285.836    E(ANGL)=384.334    |
 | E(IMPR)=67.905     E(VDW )=17.989     E(CDIH)=34.705     E(NOE )=19.301     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1619.075        E(kin)=799.464       temperature=997.047    |
 | Etotal =819.612    grad(E)=67.029     E(BOND)=255.817    E(ANGL)=386.977    |
 | E(IMPR)=110.239    E(VDW )=16.655     E(CDIH)=34.220     E(NOE )=15.703     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1627.558        E(kin)=820.015       temperature=1022.678   |
 | Etotal =807.542    grad(E)=66.582     E(BOND)=273.420    E(ANGL)=394.835    |
 | E(IMPR)=84.187     E(VDW )=14.910     E(CDIH)=34.214     E(NOE )=5.977      |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1596.688        E(kin)=835.604       temperature=1042.119   |
 | Etotal =761.084    grad(E)=65.694     E(BOND)=262.815    E(ANGL)=354.729    |
 | E(IMPR)=78.144     E(VDW )=13.231     E(CDIH)=35.743     E(NOE )=16.422     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1612.339        E(kin)=815.662       temperature=1017.248   |
 | Etotal =796.677    grad(E)=65.809     E(BOND)=266.254    E(ANGL)=360.037    |
 | E(IMPR)=97.631     E(VDW )=13.862     E(CDIH)=38.280     E(NOE )=20.613     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1629.402        E(kin)=797.067       temperature=994.058    |
 | Etotal =832.335    grad(E)=66.673     E(BOND)=263.279    E(ANGL)=413.248    |
 | E(IMPR)=89.013     E(VDW )=14.650     E(CDIH)=41.545     E(NOE )=10.601     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1613.846        E(kin)=818.883       temperature=1021.266   |
 | Etotal =794.963    grad(E)=64.160     E(BOND)=285.104    E(ANGL)=358.507    |
 | E(IMPR)=77.801     E(VDW )=16.573     E(CDIH)=39.004     E(NOE )=17.974     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1606.728        E(kin)=798.965       temperature=996.425    |
 | Etotal =807.762    grad(E)=67.153     E(BOND)=250.758    E(ANGL)=402.527    |
 | E(IMPR)=75.633     E(VDW )=15.351     E(CDIH)=41.752     E(NOE )=21.742     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1638.617        E(kin)=854.542       temperature=1065.737   |
 | Etotal =784.075    grad(E)=65.434     E(BOND)=238.317    E(ANGL)=404.675    |
 | E(IMPR)=83.800     E(VDW )=16.194     E(CDIH)=27.164     E(NOE )=13.926     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1624.959        E(kin)=805.371       temperature=1004.414   |
 | Etotal =819.588    grad(E)=67.298     E(BOND)=280.447    E(ANGL)=389.832    |
 | E(IMPR)=95.834     E(VDW )=15.749     E(CDIH)=20.758     E(NOE )=16.969     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1611.338        E(kin)=815.934       temperature=1017.588   |
 | Etotal =795.403    grad(E)=67.480     E(BOND)=277.715    E(ANGL)=374.073    |
 | E(IMPR)=84.175     E(VDW )=15.588     E(CDIH)=25.350     E(NOE )=18.502     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1633.650        E(kin)=778.514       temperature=970.920    |
 | Etotal =855.135    grad(E)=67.457     E(BOND)=280.653    E(ANGL)=412.192    |
 | E(IMPR)=77.610     E(VDW )=16.661     E(CDIH)=38.520     E(NOE )=29.500     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1635.908        E(kin)=783.266       temperature=976.847    |
 | Etotal =852.642    grad(E)=71.317     E(BOND)=273.005    E(ANGL)=427.988    |
 | E(IMPR)=82.078     E(VDW )=15.572     E(CDIH)=39.811     E(NOE )=14.188     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1601.592        E(kin)=816.970       temperature=1018.879   |
 | Etotal =784.622    grad(E)=66.756     E(BOND)=268.441    E(ANGL)=382.549    |
 | E(IMPR)=77.235     E(VDW )=16.441     E(CDIH)=29.568     E(NOE )=10.388     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1607.755        E(kin)=825.298       temperature=1029.266   |
 | Etotal =782.456    grad(E)=63.682     E(BOND)=239.504    E(ANGL)=394.135    |
 | E(IMPR)=80.240     E(VDW )=17.219     E(CDIH)=32.901     E(NOE )=18.456     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1617.269        E(kin)=764.117       temperature=952.965    |
 | Etotal =853.152    grad(E)=69.989     E(BOND)=272.492    E(ANGL)=415.061    |
 | E(IMPR)=85.669     E(VDW )=16.297     E(CDIH)=41.258     E(NOE )=22.374     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1648.936        E(kin)=813.418       temperature=1014.450   |
 | Etotal =835.518    grad(E)=68.259     E(BOND)=278.755    E(ANGL)=389.996    |
 | E(IMPR)=99.493     E(VDW )=16.921     E(CDIH)=33.396     E(NOE )=16.958     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1627.492        E(kin)=828.170       temperature=1032.848   |
 | Etotal =799.323    grad(E)=66.765     E(BOND)=276.833    E(ANGL)=367.724    |
 | E(IMPR)=79.383     E(VDW )=15.136     E(CDIH)=34.367     E(NOE )=25.879     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1615.769        E(kin)=784.112       temperature=977.901    |
 | Etotal =831.658    grad(E)=68.747     E(BOND)=284.470    E(ANGL)=391.234    |
 | E(IMPR)=88.326     E(VDW )=15.989     E(CDIH)=32.680     E(NOE )=18.957     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1635.485        E(kin)=813.414       temperature=1014.444   |
 | Etotal =822.072    grad(E)=67.530     E(BOND)=315.527    E(ANGL)=345.035    |
 | E(IMPR)=76.334     E(VDW )=15.471     E(CDIH)=51.489     E(NOE )=18.217     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1638.173        E(kin)=825.254       temperature=1029.211   |
 | Etotal =812.919    grad(E)=66.852     E(BOND)=287.254    E(ANGL)=377.484    |
 | E(IMPR)=80.016     E(VDW )=15.399     E(CDIH)=35.046     E(NOE )=17.719     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1604.456        E(kin)=808.727       temperature=1008.599   |
 | Etotal =795.729    grad(E)=67.702     E(BOND)=279.475    E(ANGL)=383.622    |
 | E(IMPR)=70.404     E(VDW )=16.445     E(CDIH)=32.476     E(NOE )=13.306     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1596.089        E(kin)=821.211       temperature=1024.169   |
 | Etotal =774.877    grad(E)=65.708     E(BOND)=270.168    E(ANGL)=369.070    |
 | E(IMPR)=70.964     E(VDW )=18.838     E(CDIH)=34.112     E(NOE )=11.724     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1610.783        E(kin)=831.936       temperature=1037.544   |
 | Etotal =778.847    grad(E)=67.077     E(BOND)=283.152    E(ANGL)=342.131    |
 | E(IMPR)=83.643     E(VDW )=21.483     E(CDIH)=32.401     E(NOE )=16.038     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1611.125        E(kin)=756.416       temperature=943.361    |
 | Etotal =854.709    grad(E)=70.395     E(BOND)=291.556    E(ANGL)=391.367    |
 | E(IMPR)=103.553    E(VDW )=23.110     E(CDIH)=30.543     E(NOE )=14.579     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1640.538        E(kin)=799.599       temperature=997.216    |
 | Etotal =840.939    grad(E)=68.088     E(BOND)=302.620    E(ANGL)=371.139    |
 | E(IMPR)=102.489    E(VDW )=23.842     E(CDIH)=32.854     E(NOE )=7.994      |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1629.968        E(kin)=810.081       temperature=1010.289   |
 | Etotal =819.887    grad(E)=68.248     E(BOND)=262.515    E(ANGL)=398.218    |
 | E(IMPR)=82.721     E(VDW )=23.572     E(CDIH)=31.851     E(NOE )=21.010     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1628.964        E(kin)=790.553       temperature=985.934    |
 | Etotal =838.411    grad(E)=69.325     E(BOND)=312.501    E(ANGL)=389.140    |
 | E(IMPR)=72.195     E(VDW )=24.006     E(CDIH)=29.120     E(NOE )=11.449     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1647.147        E(kin)=789.535       temperature=984.664    |
 | Etotal =857.612    grad(E)=69.681     E(BOND)=320.840    E(ANGL)=395.835    |
 | E(IMPR)=74.383     E(VDW )=22.085     E(CDIH)=32.394     E(NOE )=12.076     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1638.483        E(kin)=812.353       temperature=1013.121   |
 | Etotal =826.131    grad(E)=67.902     E(BOND)=294.805    E(ANGL)=387.373    |
 | E(IMPR)=73.115     E(VDW )=23.449     E(CDIH)=33.558     E(NOE )=13.831     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1597.262        E(kin)=810.649       temperature=1010.996   |
 | Etotal =786.614    grad(E)=67.822     E(BOND)=273.483    E(ANGL)=380.746    |
 | E(IMPR)=60.784     E(VDW )=23.993     E(CDIH)=33.187     E(NOE )=14.419     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1614.105        E(kin)=806.874       temperature=1006.288   |
 | Etotal =807.232    grad(E)=68.180     E(BOND)=272.809    E(ANGL)=375.148    |
 | E(IMPR)=94.453     E(VDW )=25.639     E(CDIH)=31.388     E(NOE )=7.795      |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1656.665        E(kin)=808.145       temperature=1007.874   |
 | Etotal =848.520    grad(E)=69.241     E(BOND)=264.598    E(ANGL)=445.135    |
 | E(IMPR)=64.141     E(VDW )=26.363     E(CDIH)=39.656     E(NOE )=8.626      |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1657.559        E(kin)=783.292       temperature=976.878    |
 | Etotal =874.267    grad(E)=71.543     E(BOND)=294.555    E(ANGL)=416.873    |
 | E(IMPR)=82.590     E(VDW )=26.666     E(CDIH)=39.390     E(NOE )=14.193     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1632.804        E(kin)=804.517       temperature=1003.349   |
 | Etotal =828.287    grad(E)=68.488     E(BOND)=304.209    E(ANGL)=375.299    |
 | E(IMPR)=66.810     E(VDW )=24.988     E(CDIH)=35.027     E(NOE )=21.954     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1620.630        E(kin)=807.477       temperature=1007.041   |
 | Etotal =813.152    grad(E)=67.510     E(BOND)=291.634    E(ANGL)=391.813    |
 | E(IMPR)=56.307     E(VDW )=23.602     E(CDIH)=34.812     E(NOE )=14.984     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1657.676        E(kin)=831.953       temperature=1037.565   |
 | Etotal =825.724    grad(E)=67.900     E(BOND)=289.522    E(ANGL)=394.306    |
 | E(IMPR)=61.916     E(VDW )=23.135     E(CDIH)=33.369     E(NOE )=23.476     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1646.330        E(kin)=824.007       temperature=1027.656   |
 | Etotal =822.324    grad(E)=69.030     E(BOND)=296.351    E(ANGL)=381.407    |
 | E(IMPR)=70.287     E(VDW )=21.557     E(CDIH)=33.308     E(NOE )=19.414     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1648.128        E(kin)=779.518       temperature=972.171    |
 | Etotal =868.610    grad(E)=71.827     E(BOND)=312.538    E(ANGL)=389.613    |
 | E(IMPR)=81.509     E(VDW )=22.023     E(CDIH)=42.133     E(NOE )=20.795     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1650.432        E(kin)=753.396       temperature=939.593    |
 | Etotal =897.037    grad(E)=69.654     E(BOND)=285.901    E(ANGL)=426.659    |
 | E(IMPR)=103.161    E(VDW )=24.037     E(CDIH)=39.664     E(NOE )=17.615     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1643.970        E(kin)=815.516       temperature=1017.067   |
 | Etotal =828.454    grad(E)=67.885     E(BOND)=287.918    E(ANGL)=379.394    |
 | E(IMPR)=77.415     E(VDW )=24.934     E(CDIH)=41.759     E(NOE )=17.033     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1656.087        E(kin)=805.000       temperature=1003.951   |
 | Etotal =851.088    grad(E)=68.430     E(BOND)=302.458    E(ANGL)=363.576    |
 | E(IMPR)=87.519     E(VDW )=23.911     E(CDIH)=40.591     E(NOE )=33.033     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1643.105        E(kin)=768.544       temperature=958.486    |
 | Etotal =874.561    grad(E)=69.138     E(BOND)=297.515    E(ANGL)=405.170    |
 | E(IMPR)=80.510     E(VDW )=25.587     E(CDIH)=38.593     E(NOE )=27.187     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1655.840        E(kin)=785.653       temperature=979.823    |
 | Etotal =870.187    grad(E)=69.251     E(BOND)=294.255    E(ANGL)=388.985    |
 | E(IMPR)=113.339    E(VDW )=22.767     E(CDIH)=36.499     E(NOE )=14.341     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1634.996        E(kin)=843.542       temperature=1052.019   |
 | Etotal =791.455    grad(E)=64.428     E(BOND)=267.501    E(ANGL)=352.227    |
 | E(IMPR)=91.399     E(VDW )=20.923     E(CDIH)=39.008     E(NOE )=20.396     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1636.006        E(kin)=798.128       temperature=995.381    |
 | Etotal =837.878    grad(E)=70.470     E(BOND)=305.112    E(ANGL)=373.040    |
 | E(IMPR)=78.662     E(VDW )=21.627     E(CDIH)=35.015     E(NOE )=24.422     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1621.840        E(kin)=849.353       temperature=1059.266   |
 | Etotal =772.487    grad(E)=67.077     E(BOND)=251.329    E(ANGL)=354.244    |
 | E(IMPR)=70.790     E(VDW )=20.294     E(CDIH)=41.066     E(NOE )=34.764     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1618.434        E(kin)=795.934       temperature=992.645    |
 | Etotal =822.499    grad(E)=69.502     E(BOND)=304.045    E(ANGL)=349.603    |
 | E(IMPR)=83.671     E(VDW )=18.480     E(CDIH)=43.486     E(NOE )=23.212     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1623.597        E(kin)=762.352       temperature=950.763    |
 | Etotal =861.246    grad(E)=69.798     E(BOND)=289.807    E(ANGL)=418.458    |
 | E(IMPR)=82.482     E(VDW )=17.551     E(CDIH)=37.373     E(NOE )=15.574     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1645.419        E(kin)=832.820       temperature=1038.646   |
 | Etotal =812.600    grad(E)=64.907     E(BOND)=244.755    E(ANGL)=427.449    |
 | E(IMPR)=60.712     E(VDW )=17.563     E(CDIH)=39.733     E(NOE )=22.389     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1636.389        E(kin)=766.655       temperature=956.129    |
 | Etotal =869.734    grad(E)=70.567     E(BOND)=272.419    E(ANGL)=430.652    |
 | E(IMPR)=91.385     E(VDW )=18.004     E(CDIH)=42.719     E(NOE )=14.554     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1629.460        E(kin)=830.280       temperature=1035.479   |
 | Etotal =799.180    grad(E)=65.862     E(BOND)=284.321    E(ANGL)=359.876    |
 | E(IMPR)=73.326     E(VDW )=19.579     E(CDIH)=42.305     E(NOE )=19.773     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1619.005        E(kin)=814.790       temperature=1016.161   |
 | Etotal =804.215    grad(E)=64.809     E(BOND)=258.529    E(ANGL)=384.937    |
 | E(IMPR)=64.673     E(VDW )=21.063     E(CDIH)=52.951     E(NOE )=22.061     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1640.253        E(kin)=777.936       temperature=970.199    |
 | Etotal =862.317    grad(E)=69.768     E(BOND)=297.739    E(ANGL)=380.374    |
 | E(IMPR)=95.899     E(VDW )=23.266     E(CDIH)=47.635     E(NOE )=17.404     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1632.314        E(kin)=775.433       temperature=967.078    |
 | Etotal =856.880    grad(E)=70.344     E(BOND)=283.131    E(ANGL)=375.868    |
 | E(IMPR)=123.212    E(VDW )=24.334     E(CDIH)=38.940     E(NOE )=11.395     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1619.744        E(kin)=824.831       temperature=1028.684   |
 | Etotal =794.913    grad(E)=64.705     E(BOND)=257.720    E(ANGL)=369.035    |
 | E(IMPR)=82.758     E(VDW )=24.953     E(CDIH)=41.409     E(NOE )=19.040     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1613.310        E(kin)=798.125       temperature=995.377    |
 | Etotal =815.185    grad(E)=66.963     E(BOND)=264.336    E(ANGL)=378.119    |
 | E(IMPR)=88.730     E(VDW )=25.949     E(CDIH)=43.288     E(NOE )=14.763     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1626.591        E(kin)=818.021       temperature=1020.190   |
 | Etotal =808.570    grad(E)=69.243     E(BOND)=257.838    E(ANGL)=386.858    |
 | E(IMPR)=93.862     E(VDW )=24.398     E(CDIH)=26.950     E(NOE )=18.665     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1598.691        E(kin)=823.856       temperature=1027.467   |
 | Etotal =774.836    grad(E)=66.830     E(BOND)=277.077    E(ANGL)=346.384    |
 | E(IMPR)=80.132     E(VDW )=22.092     E(CDIH)=35.997     E(NOE )=13.154     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1611.084        E(kin)=788.003       temperature=982.754    |
 | Etotal =823.080    grad(E)=71.467     E(BOND)=270.045    E(ANGL)=399.766    |
 | E(IMPR)=74.409     E(VDW )=20.698     E(CDIH)=45.863     E(NOE )=12.299     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1617.904        E(kin)=798.018       temperature=995.243    |
 | Etotal =819.887    grad(E)=69.512     E(BOND)=301.740    E(ANGL)=360.223    |
 | E(IMPR)=83.951     E(VDW )=19.915     E(CDIH)=40.680     E(NOE )=13.377     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1625.564        E(kin)=793.795       temperature=989.977    |
 | Etotal =831.769    grad(E)=70.207     E(BOND)=300.526    E(ANGL)=371.018    |
 | E(IMPR)=73.261     E(VDW )=20.257     E(CDIH)=42.304     E(NOE )=24.403     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1613.082        E(kin)=789.340       temperature=984.421    |
 | Etotal =823.743    grad(E)=68.568     E(BOND)=289.500    E(ANGL)=397.509    |
 | E(IMPR)=69.349     E(VDW )=19.490     E(CDIH)=28.234     E(NOE )=19.661     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1601.941        E(kin)=820.844       temperature=1023.711   |
 | Etotal =781.097    grad(E)=67.761     E(BOND)=301.008    E(ANGL)=347.698    |
 | E(IMPR)=81.218     E(VDW )=19.308     E(CDIH)=19.995     E(NOE )=11.869     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1591.601        E(kin)=781.162       temperature=974.222    |
 | Etotal =810.438    grad(E)=69.583     E(BOND)=284.926    E(ANGL)=380.755    |
 | E(IMPR)=88.934     E(VDW )=17.186     E(CDIH)=17.951     E(NOE )=20.686     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1644.518        E(kin)=772.708       temperature=963.679    |
 | Etotal =871.810    grad(E)=73.469     E(BOND)=315.207    E(ANGL)=420.602    |
 | E(IMPR)=74.409     E(VDW )=16.383     E(CDIH)=18.646     E(NOE )=26.563     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1605.179        E(kin)=789.539       temperature=984.669    |
 | Etotal =815.640    grad(E)=69.157     E(BOND)=300.154    E(ANGL)=371.845    |
 | E(IMPR)=74.884     E(VDW )=16.231     E(CDIH)=25.377     E(NOE )=27.149     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1617.915        E(kin)=809.285       temperature=1009.296   |
 | Etotal =808.630    grad(E)=65.382     E(BOND)=296.850    E(ANGL)=373.028    |
 | E(IMPR)=70.133     E(VDW )=18.673     E(CDIH)=25.839     E(NOE )=24.107     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1620.397        E(kin)=823.683       temperature=1027.252   |
 | Etotal =796.714    grad(E)=66.458     E(BOND)=272.187    E(ANGL)=386.977    |
 | E(IMPR)=68.965     E(VDW )=18.429     E(CDIH)=23.108     E(NOE )=27.049     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1604.601        E(kin)=757.292       temperature=944.453    |
 | Etotal =847.309    grad(E)=71.451     E(BOND)=282.791    E(ANGL)=431.377    |
 | E(IMPR)=71.626     E(VDW )=16.732     E(CDIH)=28.015     E(NOE )=16.768     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1591.720        E(kin)=829.821       temperature=1034.907   |
 | Etotal =761.899    grad(E)=64.768     E(BOND)=256.355    E(ANGL)=349.822    |
 | E(IMPR)=89.211     E(VDW )=15.886     E(CDIH)=31.224     E(NOE )=19.401     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1605.589        E(kin)=797.870       temperature=995.059    |
 | Etotal =807.719    grad(E)=66.888     E(BOND)=286.181    E(ANGL)=347.272    |
 | E(IMPR)=111.792    E(VDW )=14.743     E(CDIH)=28.520     E(NOE )=19.210     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1615.391        E(kin)=787.184       temperature=981.732    |
 | Etotal =828.206    grad(E)=68.478     E(BOND)=287.362    E(ANGL)=405.345    |
 | E(IMPR)=72.973     E(VDW )=15.230     E(CDIH)=26.325     E(NOE )=20.971     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1650.280        E(kin)=844.499       temperature=1053.212   |
 | Etotal =805.781    grad(E)=68.065     E(BOND)=269.672    E(ANGL)=395.019    |
 | E(IMPR)=70.455     E(VDW )=16.062     E(CDIH)=37.092     E(NOE )=17.481     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1610.966        E(kin)=775.253       temperature=966.853    |
 | Etotal =835.713    grad(E)=66.556     E(BOND)=291.281    E(ANGL)=405.170    |
 | E(IMPR)=67.279     E(VDW )=16.729     E(CDIH)=33.974     E(NOE )=21.279     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1620.246        E(kin)=827.986       temperature=1032.618   |
 | Etotal =792.261    grad(E)=68.684     E(BOND)=279.177    E(ANGL)=375.448    |
 | E(IMPR)=71.765     E(VDW )=16.915     E(CDIH)=35.347     E(NOE )=13.607     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1595.393        E(kin)=835.698       temperature=1042.237   |
 | Etotal =759.695    grad(E)=65.925     E(BOND)=214.942    E(ANGL)=402.828    |
 | E(IMPR)=82.314     E(VDW )=17.243     E(CDIH)=25.918     E(NOE )=16.449     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1607.294        E(kin)=759.953       temperature=947.771    |
 | Etotal =847.341    grad(E)=69.264     E(BOND)=277.252    E(ANGL)=426.147    |
 | E(IMPR)=79.661     E(VDW )=18.971     E(CDIH)=29.182     E(NOE )=16.128     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1612.007        E(kin)=795.397       temperature=991.976    |
 | Etotal =816.609    grad(E)=67.904     E(BOND)=277.609    E(ANGL)=409.554    |
 | E(IMPR)=67.132     E(VDW )=19.949     E(CDIH)=26.677     E(NOE )=15.689     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1629.722        E(kin)=754.871       temperature=941.434    |
 | Etotal =874.851    grad(E)=70.755     E(BOND)=310.011    E(ANGL)=408.560    |
 | E(IMPR)=95.622     E(VDW )=19.336     E(CDIH)=27.942     E(NOE )=13.381     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1614.294        E(kin)=818.223       temperature=1020.443   |
 | Etotal =796.070    grad(E)=67.098     E(BOND)=275.639    E(ANGL)=368.557    |
 | E(IMPR)=80.909     E(VDW )=18.811     E(CDIH)=34.624     E(NOE )=17.531     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1609.754        E(kin)=785.172       temperature=979.224    |
 | Etotal =824.581    grad(E)=68.230     E(BOND)=274.354    E(ANGL)=417.638    |
 | E(IMPR)=66.987     E(VDW )=18.755     E(CDIH)=30.737     E(NOE )=16.110     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1603.893        E(kin)=815.016       temperature=1016.442   |
 | Etotal =788.877    grad(E)=66.230     E(BOND)=242.330    E(ANGL)=424.314    |
 | E(IMPR)=62.584     E(VDW )=18.516     E(CDIH)=28.813     E(NOE )=12.320     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1620.875        E(kin)=824.774       temperature=1028.612   |
 | Etotal =796.101    grad(E)=64.900     E(BOND)=282.787    E(ANGL)=380.954    |
 | E(IMPR)=63.718     E(VDW )=19.570     E(CDIH)=33.279     E(NOE )=15.793     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1609.491        E(kin)=762.051       temperature=950.388    |
 | Etotal =847.439    grad(E)=67.621     E(BOND)=297.061    E(ANGL)=401.526    |
 | E(IMPR)=70.375     E(VDW )=19.967     E(CDIH)=33.659     E(NOE )=24.850     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1621.280        E(kin)=781.410       temperature=974.531    |
 | Etotal =839.870    grad(E)=69.163     E(BOND)=297.598    E(ANGL)=412.729    |
 | E(IMPR)=65.866     E(VDW )=17.463     E(CDIH)=29.854     E(NOE )=16.360     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1596.707        E(kin)=809.907       temperature=1010.071   |
 | Etotal =786.800    grad(E)=67.984     E(BOND)=273.532    E(ANGL)=373.197    |
 | E(IMPR)=72.901     E(VDW )=15.570     E(CDIH)=32.220     E(NOE )=19.380     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1609.391        E(kin)=799.295       temperature=996.837    |
 | Etotal =810.096    grad(E)=66.093     E(BOND)=263.026    E(ANGL)=400.475    |
 | E(IMPR)=82.162     E(VDW )=16.478     E(CDIH)=29.893     E(NOE )=18.061     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1619.278        E(kin)=833.045       temperature=1038.928   |
 | Etotal =786.233    grad(E)=69.630     E(BOND)=314.059    E(ANGL)=336.864    |
 | E(IMPR)=79.444     E(VDW )=15.893     E(CDIH)=29.248     E(NOE )=10.724     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1617.260        E(kin)=799.714       temperature=997.359    |
 | Etotal =817.546    grad(E)=65.968     E(BOND)=281.572    E(ANGL)=399.580    |
 | E(IMPR)=70.461     E(VDW )=17.412     E(CDIH)=26.623     E(NOE )=21.897     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1619.103        E(kin)=824.186       temperature=1027.879   |
 | Etotal =794.918    grad(E)=69.452     E(BOND)=279.795    E(ANGL)=381.634    |
 | E(IMPR)=65.040     E(VDW )=17.007     E(CDIH)=38.089     E(NOE )=13.353     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1599.732        E(kin)=775.123       temperature=966.691    |
 | Etotal =824.609    grad(E)=68.792     E(BOND)=313.094    E(ANGL)=361.761    |
 | E(IMPR)=83.880     E(VDW )=17.956     E(CDIH)=26.246     E(NOE )=21.672     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1616.089        E(kin)=814.352       temperature=1015.615   |
 | Etotal =801.737    grad(E)=67.912     E(BOND)=295.893    E(ANGL)=380.728    |
 | E(IMPR)=60.638     E(VDW )=18.128     E(CDIH)=31.982     E(NOE )=14.369     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3049.846        E(kin)=787.700       temperature=982.376    |
 | Etotal =2262.146   grad(E)=171.238    E(BOND)=295.228    E(ANGL)=919.401    |
 | E(IMPR)=985.851    E(VDW )=18.546     E(CDIH)=29.617     E(NOE )=13.502     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1860.042        E(kin)=864.065       temperature=1077.614   |
 | Etotal =995.977    grad(E)=114.810    E(BOND)=267.930    E(ANGL)=425.293    |
 | E(IMPR)=238.520    E(VDW )=18.497     E(CDIH)=29.634     E(NOE )=16.103     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1766.829        E(kin)=840.928       temperature=1048.759   |
 | Etotal =925.901    grad(E)=109.308    E(BOND)=262.028    E(ANGL)=389.524    |
 | E(IMPR)=205.205    E(VDW )=18.893     E(CDIH)=30.331     E(NOE )=19.919     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1777.411        E(kin)=763.490       temperature=952.183    |
 | Etotal =1013.921   grad(E)=113.093    E(BOND)=267.707    E(ANGL)=411.898    |
 | E(IMPR)=267.054    E(VDW )=19.006     E(CDIH)=31.462     E(NOE )=16.794     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1773.245        E(kin)=761.404       temperature=949.580    |
 | Etotal =1011.841   grad(E)=106.269    E(BOND)=316.844    E(ANGL)=435.282    |
 | E(IMPR)=192.489    E(VDW )=18.512     E(CDIH)=27.469     E(NOE )=21.246     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1752.062        E(kin)=805.580       temperature=1004.675   |
 | Etotal =946.482    grad(E)=101.948    E(BOND)=290.992    E(ANGL)=413.861    |
 | E(IMPR)=169.822    E(VDW )=18.342     E(CDIH)=34.550     E(NOE )=18.915     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1752.772        E(kin)=848.402       temperature=1058.081   |
 | Etotal =904.370    grad(E)=98.806     E(BOND)=273.078    E(ANGL)=413.561    |
 | E(IMPR)=150.903    E(VDW )=18.352     E(CDIH)=34.457     E(NOE )=14.018     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1721.738        E(kin)=822.817       temperature=1026.172   |
 | Etotal =898.922    grad(E)=96.883     E(BOND)=279.509    E(ANGL)=416.200    |
 | E(IMPR)=130.522    E(VDW )=17.136     E(CDIH)=37.880     E(NOE )=17.675     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1735.052        E(kin)=830.483       temperature=1035.732   |
 | Etotal =904.570    grad(E)=97.816     E(BOND)=286.260    E(ANGL)=400.208    |
 | E(IMPR)=145.893    E(VDW )=15.531     E(CDIH)=39.736     E(NOE )=16.942     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1719.242        E(kin)=789.488       temperature=984.606    |
 | Etotal =929.754    grad(E)=101.927    E(BOND)=312.155    E(ANGL)=430.885    |
 | E(IMPR)=128.353    E(VDW )=16.686     E(CDIH)=30.615     E(NOE )=11.060     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1717.814        E(kin)=842.439       temperature=1050.644   |
 | Etotal =875.374    grad(E)=99.768     E(BOND)=305.706    E(ANGL)=369.217    |
 | E(IMPR)=128.574    E(VDW )=15.705     E(CDIH)=32.674     E(NOE )=23.499     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1726.799        E(kin)=817.394       temperature=1019.408   |
 | Etotal =909.405    grad(E)=102.796    E(BOND)=336.017    E(ANGL)=391.450    |
 | E(IMPR)=117.498    E(VDW )=14.701     E(CDIH)=35.332     E(NOE )=14.407     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1734.312        E(kin)=811.563       temperature=1012.137   |
 | Etotal =922.749    grad(E)=100.752    E(BOND)=308.105    E(ANGL)=434.051    |
 | E(IMPR)=105.998    E(VDW )=14.624     E(CDIH)=29.976     E(NOE )=29.995     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1730.412        E(kin)=834.383       temperature=1040.597   |
 | Etotal =896.029    grad(E)=100.397    E(BOND)=269.863    E(ANGL)=408.864    |
 | E(IMPR)=137.666    E(VDW )=14.227     E(CDIH)=34.960     E(NOE )=30.448     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1724.259        E(kin)=803.353       temperature=1001.897   |
 | Etotal =920.906    grad(E)=101.090    E(BOND)=325.564    E(ANGL)=409.375    |
 | E(IMPR)=127.676    E(VDW )=14.518     E(CDIH)=26.426     E(NOE )=17.347     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1733.000        E(kin)=800.773       temperature=998.680    |
 | Etotal =932.226    grad(E)=102.938    E(BOND)=290.702    E(ANGL)=419.343    |
 | E(IMPR)=164.115    E(VDW )=15.883     E(CDIH)=25.703     E(NOE )=16.481     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1739.735        E(kin)=815.215       temperature=1016.691   |
 | Etotal =924.520    grad(E)=103.230    E(BOND)=310.140    E(ANGL)=428.140    |
 | E(IMPR)=122.993    E(VDW )=15.292     E(CDIH)=21.724     E(NOE )=26.231     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1700.886        E(kin)=859.062       temperature=1071.375   |
 | Etotal =841.824    grad(E)=96.399     E(BOND)=304.661    E(ANGL)=367.977    |
 | E(IMPR)=112.935    E(VDW )=16.423     E(CDIH)=25.993     E(NOE )=13.835     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1709.218        E(kin)=822.220       temperature=1025.427   |
 | Etotal =886.998    grad(E)=98.086     E(BOND)=262.457    E(ANGL)=389.916    |
 | E(IMPR)=164.432    E(VDW )=18.667     E(CDIH)=31.926     E(NOE )=19.600     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1748.482        E(kin)=808.089       temperature=1007.804   |
 | Etotal =940.393    grad(E)=102.474    E(BOND)=292.861    E(ANGL)=435.205    |
 | E(IMPR)=144.213    E(VDW )=19.795     E(CDIH)=34.742     E(NOE )=13.578     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1733.326        E(kin)=793.161       temperature=989.187    |
 | Etotal =940.165    grad(E)=104.973    E(BOND)=270.905    E(ANGL)=449.866    |
 | E(IMPR)=151.115    E(VDW )=19.901     E(CDIH)=29.287     E(NOE )=19.092     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1737.581        E(kin)=815.733       temperature=1017.337   |
 | Etotal =921.848    grad(E)=100.964    E(BOND)=295.730    E(ANGL)=413.900    |
 | E(IMPR)=142.214    E(VDW )=19.825     E(CDIH)=25.989     E(NOE )=24.188     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1748.018        E(kin)=805.313       temperature=1004.342   |
 | Etotal =942.705    grad(E)=98.948     E(BOND)=312.815    E(ANGL)=450.544    |
 | E(IMPR)=109.009    E(VDW )=20.601     E(CDIH)=26.923     E(NOE )=22.815     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1749.509        E(kin)=836.605       temperature=1043.367   |
 | Etotal =912.904    grad(E)=96.680     E(BOND)=307.466    E(ANGL)=412.980    |
 | E(IMPR)=113.330    E(VDW )=20.341     E(CDIH)=31.790     E(NOE )=26.997     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1729.447        E(kin)=817.306       temperature=1019.299   |
 | Etotal =912.141    grad(E)=101.768    E(BOND)=293.330    E(ANGL)=431.589    |
 | E(IMPR)=121.110    E(VDW )=19.892     E(CDIH)=28.576     E(NOE )=17.645     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1754.849        E(kin)=824.391       temperature=1028.135   |
 | Etotal =930.458    grad(E)=103.638    E(BOND)=328.619    E(ANGL)=399.566    |
 | E(IMPR)=131.305    E(VDW )=20.454     E(CDIH)=29.377     E(NOE )=21.137     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1731.240        E(kin)=832.477       temperature=1038.219   |
 | Etotal =898.764    grad(E)=95.272     E(BOND)=326.064    E(ANGL)=397.373    |
 | E(IMPR)=100.470    E(VDW )=20.354     E(CDIH)=34.400     E(NOE )=20.102     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1744.325        E(kin)=831.108       temperature=1036.512   |
 | Etotal =913.217    grad(E)=100.693    E(BOND)=279.651    E(ANGL)=450.411    |
 | E(IMPR)=122.567    E(VDW )=19.947     E(CDIH)=32.037     E(NOE )=8.604      |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1737.979        E(kin)=849.470       temperature=1059.412   |
 | Etotal =888.510    grad(E)=99.664     E(BOND)=292.384    E(ANGL)=406.293    |
 | E(IMPR)=119.637    E(VDW )=17.536     E(CDIH)=32.871     E(NOE )=19.788     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1754.377        E(kin)=803.601       temperature=1002.207   |
 | Etotal =950.777    grad(E)=106.226    E(BOND)=312.724    E(ANGL)=454.399    |
 | E(IMPR)=118.725    E(VDW )=18.082     E(CDIH)=27.900     E(NOE )=18.948     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1732.395        E(kin)=837.369       temperature=1044.321   |
 | Etotal =895.026    grad(E)=100.046    E(BOND)=272.196    E(ANGL)=441.818    |
 | E(IMPR)=120.679    E(VDW )=18.270     E(CDIH)=31.569     E(NOE )=10.495     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1731.129        E(kin)=827.978       temperature=1032.609   |
 | Etotal =903.151    grad(E)=100.395    E(BOND)=302.098    E(ANGL)=427.597    |
 | E(IMPR)=111.030    E(VDW )=17.603     E(CDIH)=30.435     E(NOE )=14.388     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1726.449        E(kin)=789.216       temperature=984.267    |
 | Etotal =937.232    grad(E)=98.741     E(BOND)=296.926    E(ANGL)=452.699    |
 | E(IMPR)=122.515    E(VDW )=18.210     E(CDIH)=24.769     E(NOE )=22.114     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1730.347        E(kin)=804.606       temperature=1003.460   |
 | Etotal =925.741    grad(E)=102.048    E(BOND)=289.004    E(ANGL)=460.934    |
 | E(IMPR)=117.527    E(VDW )=16.323     E(CDIH)=24.696     E(NOE )=17.258     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1724.631        E(kin)=798.056       temperature=995.291    |
 | Etotal =926.576    grad(E)=99.437     E(BOND)=332.235    E(ANGL)=428.176    |
 | E(IMPR)=97.808     E(VDW )=16.086     E(CDIH)=29.366     E(NOE )=22.905     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1711.161        E(kin)=763.852       temperature=952.635    |
 | Etotal =947.309    grad(E)=98.169     E(BOND)=317.424    E(ANGL)=468.714    |
 | E(IMPR)=114.113    E(VDW )=14.997     E(CDIH)=20.981     E(NOE )=11.080     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1693.416        E(kin)=784.110       temperature=977.898    |
 | Etotal =909.307    grad(E)=94.253     E(BOND)=316.632    E(ANGL)=415.261    |
 | E(IMPR)=122.357    E(VDW )=14.991     E(CDIH)=21.026     E(NOE )=19.039     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1704.376        E(kin)=782.779       temperature=976.238    |
 | Etotal =921.597    grad(E)=97.389     E(BOND)=316.932    E(ANGL)=428.205    |
 | E(IMPR)=120.713    E(VDW )=14.655     E(CDIH)=26.327     E(NOE )=14.764     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1729.764        E(kin)=805.245       temperature=1004.257   |
 | Etotal =924.519    grad(E)=98.308     E(BOND)=277.589    E(ANGL)=472.223    |
 | E(IMPR)=115.309    E(VDW )=14.237     E(CDIH)=30.225     E(NOE )=14.936     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1711.388        E(kin)=839.527       temperature=1047.012   |
 | Etotal =871.861    grad(E)=89.866     E(BOND)=312.246    E(ANGL)=384.769    |
 | E(IMPR)=106.632    E(VDW )=13.504     E(CDIH)=32.637     E(NOE )=22.074     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1747.043        E(kin)=800.246       temperature=998.023    |
 | Etotal =946.797    grad(E)=104.436    E(BOND)=316.680    E(ANGL)=443.317    |
 | E(IMPR)=124.390    E(VDW )=14.140     E(CDIH)=23.318     E(NOE )=24.951     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1708.446        E(kin)=787.073       temperature=981.594    |
 | Etotal =921.373    grad(E)=95.294     E(BOND)=326.864    E(ANGL)=440.140    |
 | E(IMPR)=98.370     E(VDW )=14.413     E(CDIH)=24.386     E(NOE )=17.200     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1714.936        E(kin)=799.540       temperature=997.143    |
 | Etotal =915.395    grad(E)=98.322     E(BOND)=268.166    E(ANGL)=462.521    |
 | E(IMPR)=111.347    E(VDW )=13.715     E(CDIH)=33.010     E(NOE )=26.636     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1733.825        E(kin)=744.050       temperature=927.937    |
 | Etotal =989.776    grad(E)=106.395    E(BOND)=308.270    E(ANGL)=482.551    |
 | E(IMPR)=136.397    E(VDW )=15.123     E(CDIH)=26.581     E(NOE )=20.854     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1726.084        E(kin)=850.354       temperature=1060.514   |
 | Etotal =875.730    grad(E)=97.560     E(BOND)=268.341    E(ANGL)=422.080    |
 | E(IMPR)=136.652    E(VDW )=14.589     E(CDIH)=21.880     E(NOE )=12.188     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1704.829        E(kin)=802.233       temperature=1000.501   |
 | Etotal =902.596    grad(E)=96.239     E(BOND)=298.238    E(ANGL)=429.593    |
 | E(IMPR)=102.488    E(VDW )=14.268     E(CDIH)=23.861     E(NOE )=34.148     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1720.665        E(kin)=829.586       temperature=1034.614   |
 | Etotal =891.078    grad(E)=98.111     E(BOND)=275.646    E(ANGL)=424.335    |
 | E(IMPR)=131.715    E(VDW )=13.880     E(CDIH)=26.244     E(NOE )=19.257     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1725.995        E(kin)=726.912       temperature=906.564    |
 | Etotal =999.084    grad(E)=105.932    E(BOND)=311.968    E(ANGL)=470.149    |
 | E(IMPR)=154.349    E(VDW )=13.822     E(CDIH)=29.520     E(NOE )=19.276     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1706.594        E(kin)=768.289       temperature=958.167    |
 | Etotal =938.306    grad(E)=100.727    E(BOND)=330.731    E(ANGL)=404.182    |
 | E(IMPR)=136.363    E(VDW )=16.156     E(CDIH)=29.273     E(NOE )=21.601     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1731.478        E(kin)=818.391       temperature=1020.652   |
 | Etotal =913.087    grad(E)=97.191     E(BOND)=301.219    E(ANGL)=394.159    |
 | E(IMPR)=152.691    E(VDW )=15.989     E(CDIH)=25.315     E(NOE )=23.715     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1727.132        E(kin)=790.913       temperature=986.383    |
 | Etotal =936.219    grad(E)=100.692    E(BOND)=288.854    E(ANGL)=462.339    |
 | E(IMPR)=127.406    E(VDW )=15.507     E(CDIH)=24.521     E(NOE )=17.592     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1735.883        E(kin)=806.708       temperature=1006.081   |
 | Etotal =929.175    grad(E)=103.748    E(BOND)=293.567    E(ANGL)=446.579    |
 | E(IMPR)=129.221    E(VDW )=15.916     E(CDIH)=27.092     E(NOE )=16.799     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1703.817        E(kin)=828.229       temperature=1032.922   |
 | Etotal =875.588    grad(E)=95.851     E(BOND)=303.255    E(ANGL)=399.520    |
 | E(IMPR)=106.179    E(VDW )=16.074     E(CDIH)=29.196     E(NOE )=21.364     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1717.194        E(kin)=853.789       temperature=1064.799   |
 | Etotal =863.405    grad(E)=98.041     E(BOND)=288.653    E(ANGL)=392.564    |
 | E(IMPR)=126.566    E(VDW )=16.654     E(CDIH)=28.050     E(NOE )=10.918     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1719.887        E(kin)=817.190       temperature=1019.154   |
 | Etotal =902.697    grad(E)=98.579     E(BOND)=291.591    E(ANGL)=422.539    |
 | E(IMPR)=129.661    E(VDW )=15.393     E(CDIH)=30.966     E(NOE )=12.547     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1724.336        E(kin)=792.514       temperature=988.379    |
 | Etotal =931.822    grad(E)=104.784    E(BOND)=309.474    E(ANGL)=400.333    |
 | E(IMPR)=153.892    E(VDW )=14.773     E(CDIH)=28.170     E(NOE )=25.180     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1727.794        E(kin)=834.288       temperature=1040.478   |
 | Etotal =893.506    grad(E)=102.972    E(BOND)=297.826    E(ANGL)=400.936    |
 | E(IMPR)=127.446    E(VDW )=15.284     E(CDIH)=32.291     E(NOE )=19.723     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1749.986        E(kin)=838.942       temperature=1046.282   |
 | Etotal =911.044    grad(E)=101.149    E(BOND)=286.227    E(ANGL)=426.898    |
 | E(IMPR)=117.035    E(VDW )=15.339     E(CDIH)=34.766     E(NOE )=30.780     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1757.685        E(kin)=775.904       temperature=967.664    |
 | Etotal =981.782    grad(E)=107.516    E(BOND)=321.238    E(ANGL)=449.350    |
 | E(IMPR)=149.119    E(VDW )=16.166     E(CDIH)=28.840     E(NOE )=17.069     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1743.635        E(kin)=813.047       temperature=1013.987   |
 | Etotal =930.588    grad(E)=101.179    E(BOND)=297.661    E(ANGL)=452.951    |
 | E(IMPR)=112.526    E(VDW )=16.078     E(CDIH)=30.910     E(NOE )=20.460     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1749.008        E(kin)=804.090       temperature=1002.817   |
 | Etotal =944.917    grad(E)=104.288    E(BOND)=310.622    E(ANGL)=457.823    |
 | E(IMPR)=109.432    E(VDW )=15.843     E(CDIH)=39.231     E(NOE )=11.967     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1767.293        E(kin)=807.969       temperature=1007.655   |
 | Etotal =959.324    grad(E)=107.033    E(BOND)=336.845    E(ANGL)=431.376    |
 | E(IMPR)=119.758    E(VDW )=15.736     E(CDIH)=40.048     E(NOE )=15.562     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1735.197        E(kin)=781.152       temperature=974.210    |
 | Etotal =954.044    grad(E)=101.969    E(BOND)=334.227    E(ANGL)=439.903    |
 | E(IMPR)=116.110    E(VDW )=15.680     E(CDIH)=29.526     E(NOE )=18.599     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1723.260        E(kin)=810.691       temperature=1011.049   |
 | Etotal =912.569    grad(E)=99.185     E(BOND)=305.554    E(ANGL)=406.726    |
 | E(IMPR)=133.367    E(VDW )=15.136     E(CDIH)=28.577     E(NOE )=23.209     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1724.986        E(kin)=792.743       temperature=988.665    |
 | Etotal =932.243    grad(E)=98.877     E(BOND)=362.824    E(ANGL)=389.764    |
 | E(IMPR)=116.301    E(VDW )=14.836     E(CDIH)=29.819     E(NOE )=18.698     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1723.000        E(kin)=839.324       temperature=1046.758   |
 | Etotal =883.676    grad(E)=97.816     E(BOND)=309.667    E(ANGL)=397.212    |
 | E(IMPR)=119.399    E(VDW )=12.893     E(CDIH)=28.913     E(NOE )=15.592     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1737.533        E(kin)=836.298       temperature=1042.985   |
 | Etotal =901.234    grad(E)=101.523    E(BOND)=328.013    E(ANGL)=400.024    |
 | E(IMPR)=103.601    E(VDW )=14.640     E(CDIH)=33.992     E(NOE )=20.964     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1723.402        E(kin)=807.845       temperature=1007.500   |
 | Etotal =915.557    grad(E)=99.379     E(BOND)=299.586    E(ANGL)=439.906    |
 | E(IMPR)=117.324    E(VDW )=15.660     E(CDIH)=28.764     E(NOE )=14.317     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1700.711        E(kin)=763.908       temperature=952.704    |
 | Etotal =936.802    grad(E)=97.277     E(BOND)=271.662    E(ANGL)=478.954    |
 | E(IMPR)=131.076    E(VDW )=15.370     E(CDIH)=27.141     E(NOE )=12.599     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1712.533        E(kin)=752.587       temperature=938.585    |
 | Etotal =959.946    grad(E)=104.485    E(BOND)=363.733    E(ANGL)=425.465    |
 | E(IMPR)=110.044    E(VDW )=15.468     E(CDIH)=27.421     E(NOE )=17.814     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1731.892        E(kin)=792.430       temperature=988.275    |
 | Etotal =939.463    grad(E)=103.579    E(BOND)=320.153    E(ANGL)=430.491    |
 | E(IMPR)=127.515    E(VDW )=14.903     E(CDIH)=32.454     E(NOE )=13.946     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1728.855        E(kin)=795.692       temperature=992.343    |
 | Etotal =933.164    grad(E)=102.214    E(BOND)=290.351    E(ANGL)=450.212    |
 | E(IMPR)=121.607    E(VDW )=15.399     E(CDIH)=37.029     E(NOE )=18.566     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1745.137        E(kin)=761.641       temperature=949.876    |
 | Etotal =983.496    grad(E)=104.186    E(BOND)=353.561    E(ANGL)=434.477    |
 | E(IMPR)=130.332    E(VDW )=15.722     E(CDIH)=32.098     E(NOE )=17.306     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1741.313        E(kin)=851.885       temperature=1062.423   |
 | Etotal =889.429    grad(E)=101.296    E(BOND)=279.030    E(ANGL)=409.074    |
 | E(IMPR)=134.504    E(VDW )=16.575     E(CDIH)=30.341     E(NOE )=19.905     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1756.699        E(kin)=793.084       temperature=989.090    |
 | Etotal =963.615    grad(E)=104.196    E(BOND)=339.040    E(ANGL)=441.991    |
 | E(IMPR)=120.606    E(VDW )=17.117     E(CDIH)=27.258     E(NOE )=17.603     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1719.507        E(kin)=809.095       temperature=1009.058   |
 | Etotal =910.412    grad(E)=101.000    E(BOND)=350.833    E(ANGL)=368.558    |
 | E(IMPR)=125.795    E(VDW )=17.292     E(CDIH)=25.191     E(NOE )=22.743     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1719.458        E(kin)=813.493       temperature=1014.544   |
 | Etotal =905.964    grad(E)=99.841     E(BOND)=306.496    E(ANGL)=417.099    |
 | E(IMPR)=117.995    E(VDW )=16.387     E(CDIH)=33.526     E(NOE )=14.462     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1744.389        E(kin)=823.979       temperature=1027.620   |
 | Etotal =920.410    grad(E)=103.715    E(BOND)=284.941    E(ANGL)=439.246    |
 | E(IMPR)=124.019    E(VDW )=16.948     E(CDIH)=32.996     E(NOE )=22.259     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1725.898        E(kin)=837.707       temperature=1044.742   |
 | Etotal =888.191    grad(E)=100.000    E(BOND)=284.942    E(ANGL)=406.133    |
 | E(IMPR)=126.990    E(VDW )=16.795     E(CDIH)=40.610     E(NOE )=12.720     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1746.254        E(kin)=788.912       temperature=983.888    |
 | Etotal =957.341    grad(E)=104.939    E(BOND)=300.377    E(ANGL)=445.985    |
 | E(IMPR)=131.787    E(VDW )=16.750     E(CDIH)=40.376     E(NOE )=22.067     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1737.798        E(kin)=829.995       temperature=1035.123   |
 | Etotal =907.803    grad(E)=97.315     E(BOND)=273.487    E(ANGL)=459.661    |
 | E(IMPR)=108.865    E(VDW )=16.617     E(CDIH)=31.159     E(NOE )=18.014     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1732.719        E(kin)=775.205       temperature=966.793    |
 | Etotal =957.514    grad(E)=102.045    E(BOND)=299.262    E(ANGL)=441.830    |
 | E(IMPR)=142.852    E(VDW )=16.331     E(CDIH)=34.452     E(NOE )=22.787     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1734.167        E(kin)=799.028       temperature=996.504    |
 | Etotal =935.138    grad(E)=102.184    E(BOND)=306.955    E(ANGL)=427.468    |
 | E(IMPR)=129.216    E(VDW )=14.910     E(CDIH)=42.612     E(NOE )=13.977     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1729.167        E(kin)=821.229       temperature=1024.192   |
 | Etotal =907.938    grad(E)=98.335     E(BOND)=309.153    E(ANGL)=418.166    |
 | E(IMPR)=112.482    E(VDW )=14.840     E(CDIH)=37.909     E(NOE )=15.387     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1721.753        E(kin)=774.230       temperature=965.576    |
 | Etotal =947.523    grad(E)=102.366    E(BOND)=326.114    E(ANGL)=428.724    |
 | E(IMPR)=122.157    E(VDW )=15.617     E(CDIH)=42.587     E(NOE )=12.324     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1727.294        E(kin)=772.456       temperature=963.365    |
 | Etotal =954.837    grad(E)=101.323    E(BOND)=330.335    E(ANGL)=443.412    |
 | E(IMPR)=114.606    E(VDW )=15.525     E(CDIH)=40.334     E(NOE )=10.625     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1755.912        E(kin)=790.111       temperature=985.383    |
 | Etotal =965.801    grad(E)=105.395    E(BOND)=293.963    E(ANGL)=489.101    |
 | E(IMPR)=117.383    E(VDW )=15.895     E(CDIH)=36.205     E(NOE )=13.254     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1738.593        E(kin)=845.141       temperature=1054.013   |
 | Etotal =893.452    grad(E)=97.853     E(BOND)=303.331    E(ANGL)=405.767    |
 | E(IMPR)=108.632    E(VDW )=16.015     E(CDIH)=41.282     E(NOE )=18.424     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1748.827        E(kin)=809.556       temperature=1009.633   |
 | Etotal =939.271    grad(E)=101.771    E(BOND)=320.687    E(ANGL)=424.038    |
 | E(IMPR)=120.498    E(VDW )=15.145     E(CDIH)=38.383     E(NOE )=20.521     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1736.561        E(kin)=804.320       temperature=1003.104   |
 | Etotal =932.241    grad(E)=100.072    E(BOND)=305.528    E(ANGL)=463.717    |
 | E(IMPR)=104.825    E(VDW )=16.376     E(CDIH)=29.800     E(NOE )=11.994     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1713.268        E(kin)=776.987       temperature=969.015    |
 | Etotal =936.282    grad(E)=98.435     E(BOND)=322.212    E(ANGL)=445.681    |
 | E(IMPR)=100.179    E(VDW )=16.933     E(CDIH)=31.300     E(NOE )=19.977     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1719.728        E(kin)=787.512       temperature=982.142    |
 | Etotal =932.216    grad(E)=98.967     E(BOND)=315.279    E(ANGL)=453.161    |
 | E(IMPR)=86.200     E(VDW )=18.085     E(CDIH)=27.835     E(NOE )=31.657     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1756.600        E(kin)=775.801       temperature=967.536    |
 | Etotal =980.799    grad(E)=103.857    E(BOND)=326.158    E(ANGL)=471.703    |
 | E(IMPR)=115.722    E(VDW )=19.043     E(CDIH)=30.069     E(NOE )=18.103     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1732.380        E(kin)=827.944       temperature=1032.566   |
 | Etotal =904.436    grad(E)=94.901     E(BOND)=290.937    E(ANGL)=425.812    |
 | E(IMPR)=109.869    E(VDW )=19.285     E(CDIH)=33.675     E(NOE )=24.858     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1722.344        E(kin)=796.172       temperature=992.942    |
 | Etotal =926.172    grad(E)=100.089    E(BOND)=288.650    E(ANGL)=445.921    |
 | E(IMPR)=122.932    E(VDW )=17.790     E(CDIH)=30.283     E(NOE )=20.597     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1716.086        E(kin)=795.855       temperature=992.547    |
 | Etotal =920.231    grad(E)=96.096     E(BOND)=310.406    E(ANGL)=439.847    |
 | E(IMPR)=101.060    E(VDW )=17.825     E(CDIH)=33.281     E(NOE )=17.811     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1731.148        E(kin)=769.056       temperature=959.124    |
 | Etotal =962.093    grad(E)=98.939     E(BOND)=306.687    E(ANGL)=479.338    |
 | E(IMPR)=96.673     E(VDW )=19.296     E(CDIH)=35.581     E(NOE )=24.518     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1724.890        E(kin)=816.693       temperature=1018.534   |
 | Etotal =908.197    grad(E)=99.537     E(BOND)=322.971    E(ANGL)=431.546    |
 | E(IMPR)=94.486     E(VDW )=16.573     E(CDIH)=28.762     E(NOE )=13.860     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1719.616        E(kin)=834.253       temperature=1040.435   |
 | Etotal =885.363    grad(E)=98.996     E(BOND)=312.871    E(ANGL)=405.208    |
 | E(IMPR)=102.897    E(VDW )=15.899     E(CDIH)=27.213     E(NOE )=21.275     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1722.270        E(kin)=762.127       temperature=950.483    |
 | Etotal =960.142    grad(E)=102.870    E(BOND)=333.588    E(ANGL)=446.198    |
 | E(IMPR)=116.936    E(VDW )=15.414     E(CDIH)=26.421     E(NOE )=21.585     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1718.965        E(kin)=800.823       temperature=998.742    |
 | Etotal =918.141    grad(E)=99.367     E(BOND)=346.286    E(ANGL)=396.282    |
 | E(IMPR)=110.220    E(VDW )=15.113     E(CDIH)=28.349     E(NOE )=21.891     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1704.122        E(kin)=819.687       temperature=1022.268   |
 | Etotal =884.435    grad(E)=96.275     E(BOND)=315.840    E(ANGL)=394.072    |
 | E(IMPR)=110.157    E(VDW )=13.914     E(CDIH)=24.471     E(NOE )=25.981     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1729.565        E(kin)=848.840       temperature=1058.626   |
 | Etotal =880.726    grad(E)=98.403     E(BOND)=314.920    E(ANGL)=397.222    |
 | E(IMPR)=106.346    E(VDW )=14.701     E(CDIH)=23.814     E(NOE )=23.722     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1710.589        E(kin)=799.191       temperature=996.706    |
 | Etotal =911.398    grad(E)=97.289     E(BOND)=299.395    E(ANGL)=437.520    |
 | E(IMPR)=117.356    E(VDW )=14.954     E(CDIH)=23.994     E(NOE )=18.179     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1695.249        E(kin)=828.278       temperature=1032.982   |
 | Etotal =866.971    grad(E)=99.261     E(BOND)=287.112    E(ANGL)=415.875    |
 | E(IMPR)=105.952    E(VDW )=14.963     E(CDIH)=24.214     E(NOE )=18.854     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1710.930        E(kin)=781.058       temperature=974.092    |
 | Etotal =929.873    grad(E)=100.340    E(BOND)=329.345    E(ANGL)=409.178    |
 | E(IMPR)=123.447    E(VDW )=16.070     E(CDIH)=29.330     E(NOE )=22.504     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1737.021        E(kin)=790.707       temperature=986.126    |
 | Etotal =946.314    grad(E)=103.230    E(BOND)=307.389    E(ANGL)=446.582    |
 | E(IMPR)=117.900    E(VDW )=16.869     E(CDIH)=33.025     E(NOE )=24.549     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1717.105        E(kin)=831.669       temperature=1037.211   |
 | Etotal =885.436    grad(E)=97.179     E(BOND)=287.236    E(ANGL)=416.674    |
 | E(IMPR)=119.873    E(VDW )=16.897     E(CDIH)=27.231     E(NOE )=17.525     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1716.875        E(kin)=800.725       temperature=998.619    |
 | Etotal =916.151    grad(E)=95.628     E(BOND)=288.343    E(ANGL)=443.242    |
 | E(IMPR)=114.219    E(VDW )=16.869     E(CDIH)=31.321     E(NOE )=22.156     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1713.682        E(kin)=829.673       temperature=1034.722   |
 | Etotal =884.009    grad(E)=93.900     E(BOND)=294.476    E(ANGL)=400.773    |
 | E(IMPR)=120.988    E(VDW )=17.443     E(CDIH)=28.643     E(NOE )=21.688     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1706.974        E(kin)=767.950       temperature=957.745    |
 | Etotal =939.024    grad(E)=97.023     E(BOND)=360.834    E(ANGL)=419.145    |
 | E(IMPR)=99.869     E(VDW )=17.676     E(CDIH)=27.353     E(NOE )=14.147     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1724.620        E(kin)=802.478       temperature=1000.806   |
 | Etotal =922.143    grad(E)=101.201    E(BOND)=298.304    E(ANGL)=454.489    |
 | E(IMPR)=110.608    E(VDW )=17.727     E(CDIH)=24.969     E(NOE )=16.045     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1718.333        E(kin)=793.471       temperature=989.573    |
 | Etotal =924.862    grad(E)=100.111    E(BOND)=348.024    E(ANGL)=410.041    |
 | E(IMPR)=105.077    E(VDW )=16.415     E(CDIH)=24.525     E(NOE )=20.781     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1722.841        E(kin)=742.685       temperature=926.236    |
 | Etotal =980.156    grad(E)=101.872    E(BOND)=304.629    E(ANGL)=473.018    |
 | E(IMPR)=136.556    E(VDW )=15.683     E(CDIH)=31.941     E(NOE )=18.330     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1749.872        E(kin)=791.282       temperature=986.843    |
 | Etotal =958.590    grad(E)=104.442    E(BOND)=320.341    E(ANGL)=463.135    |
 | E(IMPR)=99.947     E(VDW )=17.969     E(CDIH)=36.130     E(NOE )=21.068     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1740.691        E(kin)=779.000       temperature=971.526    |
 | Etotal =961.691    grad(E)=103.455    E(BOND)=340.065    E(ANGL)=428.580    |
 | E(IMPR)=123.569    E(VDW )=18.509     E(CDIH)=32.469     E(NOE )=18.499     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1725.359        E(kin)=773.682       temperature=964.893    |
 | Etotal =951.677    grad(E)=102.594    E(BOND)=320.767    E(ANGL)=420.588    |
 | E(IMPR)=135.519    E(VDW )=20.311     E(CDIH)=30.077     E(NOE )=24.415     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1731.373        E(kin)=859.078       temperature=1071.394   |
 | Etotal =872.295    grad(E)=95.412     E(BOND)=302.544    E(ANGL)=377.845    |
 | E(IMPR)=124.003    E(VDW )=21.016     E(CDIH)=26.231     E(NOE )=20.657     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1750.927        E(kin)=781.905       temperature=975.149    |
 | Etotal =969.022    grad(E)=103.417    E(BOND)=336.308    E(ANGL)=427.556    |
 | E(IMPR)=136.031    E(VDW )=21.408     E(CDIH)=28.316     E(NOE )=19.402     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1732.691        E(kin)=834.446       temperature=1040.674   |
 | Etotal =898.245    grad(E)=97.378     E(BOND)=339.998    E(ANGL)=384.231    |
 | E(IMPR)=109.364    E(VDW )=23.419     E(CDIH)=29.952     E(NOE )=11.280     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1742.899        E(kin)=784.530       temperature=978.423    |
 | Etotal =958.369    grad(E)=98.966     E(BOND)=306.317    E(ANGL)=455.381    |
 | E(IMPR)=128.336    E(VDW )=22.710     E(CDIH)=28.649     E(NOE )=16.977     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1756.183        E(kin)=821.943       temperature=1025.082   |
 | Etotal =934.240    grad(E)=99.232     E(BOND)=299.537    E(ANGL)=443.252    |
 | E(IMPR)=119.023    E(VDW )=22.712     E(CDIH)=26.701     E(NOE )=23.014     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1726.040        E(kin)=805.271       temperature=1004.290   |
 | Etotal =920.769    grad(E)=97.002     E(BOND)=280.785    E(ANGL)=443.720    |
 | E(IMPR)=124.308    E(VDW )=21.665     E(CDIH)=29.095     E(NOE )=21.196     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1744.693        E(kin)=813.370       temperature=1014.390   |
 | Etotal =931.323    grad(E)=102.264    E(BOND)=320.150    E(ANGL)=424.521    |
 | E(IMPR)=122.983    E(VDW )=20.248     E(CDIH)=26.735     E(NOE )=16.687     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1728.005        E(kin)=805.432       temperature=1004.491   |
 | Etotal =922.573    grad(E)=99.613     E(BOND)=279.831    E(ANGL)=444.112    |
 | E(IMPR)=119.699    E(VDW )=18.279     E(CDIH)=33.391     E(NOE )=27.260     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1719.802        E(kin)=820.995       temperature=1023.899   |
 | Etotal =898.807    grad(E)=96.383     E(BOND)=311.236    E(ANGL)=412.116    |
 | E(IMPR)=110.800    E(VDW )=16.989     E(CDIH)=27.803     E(NOE )=19.863     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1698.052        E(kin)=843.636       temperature=1052.136   |
 | Etotal =854.416    grad(E)=96.209     E(BOND)=285.515    E(ANGL)=388.672    |
 | E(IMPR)=114.689    E(VDW )=16.922     E(CDIH)=30.141     E(NOE )=18.476     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1736.092        E(kin)=831.232       temperature=1036.666   |
 | Etotal =904.860    grad(E)=102.904    E(BOND)=246.205    E(ANGL)=466.290    |
 | E(IMPR)=130.118    E(VDW )=15.218     E(CDIH)=26.592     E(NOE )=20.437     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1729.652        E(kin)=800.501       temperature=998.341    |
 | Etotal =929.151    grad(E)=100.208    E(BOND)=349.644    E(ANGL)=394.707    |
 | E(IMPR)=117.298    E(VDW )=14.735     E(CDIH)=29.149     E(NOE )=23.616     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1733.556        E(kin)=793.294       temperature=989.352    |
 | Etotal =940.262    grad(E)=97.993     E(BOND)=324.827    E(ANGL)=439.935    |
 | E(IMPR)=116.373    E(VDW )=14.403     E(CDIH)=25.458     E(NOE )=19.266     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1736.234        E(kin)=757.188       temperature=944.323    |
 | Etotal =979.046    grad(E)=104.521    E(BOND)=331.889    E(ANGL)=428.286    |
 | E(IMPR)=154.188    E(VDW )=13.962     E(CDIH)=26.170     E(NOE )=24.550     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1705.680        E(kin)=847.601       temperature=1057.081   |
 | Etotal =858.079    grad(E)=94.832     E(BOND)=281.299    E(ANGL)=410.956    |
 | E(IMPR)=105.051    E(VDW )=15.435     E(CDIH)=30.446     E(NOE )=14.892     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1738.502        E(kin)=822.000       temperature=1025.153   |
 | Etotal =916.502    grad(E)=101.067    E(BOND)=299.958    E(ANGL)=417.800    |
 | E(IMPR)=124.289    E(VDW )=16.107     E(CDIH)=33.270     E(NOE )=25.078     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1739.550        E(kin)=763.434       temperature=952.113    |
 | Etotal =976.116    grad(E)=101.925    E(BOND)=351.182    E(ANGL)=420.456    |
 | E(IMPR)=126.980    E(VDW )=17.224     E(CDIH)=32.091     E(NOE )=28.182     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2881.679        E(kin)=822.873       temperature=1026.242   |
 | Etotal =2058.806   grad(E)=124.749    E(BOND)=317.012    E(ANGL)=417.699    |
 | E(IMPR)=109.647    E(VDW )=11.309     E(CDIH)=1181.987   E(NOE )=21.152     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1523.914        E(kin)=740.869       temperature=923.971    |
 | Etotal =783.045    grad(E)=79.229     E(BOND)=207.123    E(ANGL)=362.441    |
 | E(IMPR)=90.544     E(VDW )=17.677     E(CDIH)=52.038     E(NOE )=53.223     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972602     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1530.167        E(kin)=740.869       temperature=923.971    |
 | Etotal =789.298    grad(E)=79.232     E(BOND)=207.123    E(ANGL)=362.441    |
 | E(IMPR)=90.544     E(VDW )=23.930     E(CDIH)=52.038     E(NOE )=53.223     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1457.545        E(kin)=740.627       temperature=923.669    |
 | Etotal =716.918    grad(E)=77.911     E(BOND)=206.389    E(ANGL)=284.541    |
 | E(IMPR)=84.705     E(VDW )=23.337     E(CDIH)=25.369     E(NOE )=92.577     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02630     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1465.884        E(kin)=740.627       temperature=923.669    |
 | Etotal =725.257    grad(E)=77.913     E(BOND)=206.389    E(ANGL)=284.541    |
 | E(IMPR)=84.705     E(VDW )=31.677     E(CDIH)=25.369     E(NOE )=92.577     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1419.035        E(kin)=699.299       temperature=872.127    |
 | Etotal =719.737    grad(E)=76.260     E(BOND)=213.630    E(ANGL)=287.233    |
 | E(IMPR)=77.554     E(VDW )=16.019     E(CDIH)=10.277     E(NOE )=115.024    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02603     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1424.324        E(kin)=699.299       temperature=872.127    |
 | Etotal =725.025    grad(E)=76.261     E(BOND)=213.630    E(ANGL)=287.233    |
 | E(IMPR)=77.554     E(VDW )=21.307     E(CDIH)=10.277     E(NOE )=115.024    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1326.418        E(kin)=627.368       temperature=782.418    |
 | Etotal =699.050    grad(E)=74.756     E(BOND)=195.996    E(ANGL)=312.409    |
 | E(IMPR)=77.126     E(VDW )=17.108     E(CDIH)=26.989     E(NOE )=69.423     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.978023     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1331.773        E(kin)=627.368       temperature=782.418    |
 | Etotal =704.405    grad(E)=74.763     E(BOND)=195.996    E(ANGL)=312.409    |
 | E(IMPR)=77.126     E(VDW )=22.463     E(CDIH)=26.989     E(NOE )=69.423     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1301.566        E(kin)=593.051       temperature=739.620    |
 | Etotal =708.516    grad(E)=78.096     E(BOND)=181.404    E(ANGL)=328.390    |
 | E(IMPR)=65.336     E(VDW )=40.891     E(CDIH)=44.266     E(NOE )=48.228     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986160     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1315.357        E(kin)=593.051       temperature=739.620    |
 | Etotal =722.306    grad(E)=78.104     E(BOND)=181.404    E(ANGL)=328.390    |
 | E(IMPR)=65.336     E(VDW )=54.681     E(CDIH)=44.266     E(NOE )=48.228     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1227.267        E(kin)=545.492       temperature=680.308    |
 | Etotal =681.775    grad(E)=76.474     E(BOND)=205.582    E(ANGL)=286.184    |
 | E(IMPR)=62.732     E(VDW )=35.176     E(CDIH)=32.867     E(NOE )=59.233     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.971868     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1238.435        E(kin)=545.492       temperature=680.308    |
 | Etotal =692.943    grad(E)=76.474     E(BOND)=205.582    E(ANGL)=286.184    |
 | E(IMPR)=62.732     E(VDW )=46.344     E(CDIH)=32.867     E(NOE )=59.233     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1159.287        E(kin)=504.332       temperature=628.975    |
 | Etotal =654.955    grad(E)=75.686     E(BOND)=185.636    E(ANGL)=279.088    |
 | E(IMPR)=75.536     E(VDW )=29.595     E(CDIH)=16.754     E(NOE )=68.345     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967654     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1167.931        E(kin)=504.332       temperature=628.975    |
 | Etotal =663.599    grad(E)=75.696     E(BOND)=185.636    E(ANGL)=279.088    |
 | E(IMPR)=75.536     E(VDW )=38.239     E(CDIH)=16.754     E(NOE )=68.345     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1083.189        E(kin)=445.607       temperature=555.736    |
 | Etotal =637.582    grad(E)=72.326     E(BOND)=183.994    E(ANGL)=249.412    |
 | E(IMPR)=77.294     E(VDW )=46.939     E(CDIH)=29.583     E(NOE )=50.360     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.926227     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1097.472        E(kin)=445.607       temperature=555.736    |
 | Etotal =651.865    grad(E)=72.332     E(BOND)=183.994    E(ANGL)=249.412    |
 | E(IMPR)=77.294     E(VDW )=61.222     E(CDIH)=29.583     E(NOE )=50.360     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=984.006         E(kin)=447.021       temperature=557.500    |
 | Etotal =536.985    grad(E)=69.565     E(BOND)=141.356    E(ANGL)=230.508    |
 | E(IMPR)=68.470     E(VDW )=26.924     E(CDIH)=34.910     E(NOE )=34.818     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01364     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=990.101         E(kin)=447.021       temperature=557.500    |
 | Etotal =543.079    grad(E)=69.566     E(BOND)=141.356    E(ANGL)=230.508    |
 | E(IMPR)=68.470     E(VDW )=33.018     E(CDIH)=34.910     E(NOE )=34.818     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=923.555         E(kin)=394.948       temperature=492.557    |
 | Etotal =528.608    grad(E)=69.280     E(BOND)=132.178    E(ANGL)=227.369    |
 | E(IMPR)=65.639     E(VDW )=37.535     E(CDIH)=21.763     E(NOE )=44.122     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.985114     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=932.849         E(kin)=394.948       temperature=492.557    |
 | Etotal =537.902    grad(E)=69.289     E(BOND)=132.178    E(ANGL)=227.369    |
 | E(IMPR)=65.639     E(VDW )=46.829     E(CDIH)=21.763     E(NOE )=44.122     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=839.999         E(kin)=360.007       temperature=448.981    |
 | Etotal =479.991    grad(E)=68.771     E(BOND)=146.524    E(ANGL)=182.586    |
 | E(IMPR)=41.944     E(VDW )=38.702     E(CDIH)=32.848     E(NOE )=37.387     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997736     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=848.893         E(kin)=360.007       temperature=448.981    |
 | Etotal =488.886    grad(E)=68.786     E(BOND)=146.524    E(ANGL)=182.586    |
 | E(IMPR)=41.944     E(VDW )=47.597     E(CDIH)=32.848     E(NOE )=37.387     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=765.364         E(kin)=324.069       temperature=404.160    |
 | Etotal =441.295    grad(E)=61.097     E(BOND)=110.388    E(ANGL)=193.603    |
 | E(IMPR)=48.164     E(VDW )=27.343     E(CDIH)=24.199     E(NOE )=37.598     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01040     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=770.042         E(kin)=324.069       temperature=404.160    |
 | Etotal =445.974    grad(E)=61.134     E(BOND)=110.388    E(ANGL)=193.603    |
 | E(IMPR)=48.164     E(VDW )=32.021     E(CDIH)=24.199     E(NOE )=37.598     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=673.696         E(kin)=286.388       temperature=357.167    |
 | Etotal =387.308    grad(E)=58.249     E(BOND)=98.517     E(ANGL)=140.352    |
 | E(IMPR)=44.988     E(VDW )=18.207     E(CDIH)=18.831     E(NOE )=66.414     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02048     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=675.600         E(kin)=286.388       temperature=357.167    |
 | Etotal =389.212    grad(E)=58.267     E(BOND)=98.517     E(ANGL)=140.352    |
 | E(IMPR)=44.988     E(VDW )=20.111     E(CDIH)=18.831     E(NOE )=66.414     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=584.462         E(kin)=247.984       temperature=309.273    |
 | Etotal =336.477    grad(E)=54.193     E(BOND)=80.892     E(ANGL)=135.914    |
 | E(IMPR)=28.497     E(VDW )=16.792     E(CDIH)=10.887     E(NOE )=63.496     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03091     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=586.371         E(kin)=247.984       temperature=309.273    |
 | Etotal =338.387    grad(E)=54.227     E(BOND)=80.892     E(ANGL)=135.914    |
 | E(IMPR)=28.497     E(VDW )=18.702     E(CDIH)=10.887     E(NOE )=63.496     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=521.019         E(kin)=199.837       temperature=249.226    |
 | Etotal =321.181    grad(E)=50.245     E(BOND)=82.819     E(ANGL)=125.704    |
 | E(IMPR)=25.859     E(VDW )=20.341     E(CDIH)=15.257     E(NOE )=51.201     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996905     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=522.789         E(kin)=199.837       temperature=249.226    |
 | Etotal =322.952    grad(E)=50.228     E(BOND)=82.819     E(ANGL)=125.704    |
 | E(IMPR)=25.859     E(VDW )=22.111     E(CDIH)=15.257     E(NOE )=51.201     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=429.147         E(kin)=150.564       temperature=187.775    |
 | Etotal =278.583    grad(E)=46.571     E(BOND)=66.010     E(ANGL)=105.725    |
 | E(IMPR)=20.121     E(VDW )=12.933     E(CDIH)=9.743      E(NOE )=64.052     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.938873     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=428.495         E(kin)=150.564       temperature=187.775    |
 | Etotal =277.931    grad(E)=46.588     E(BOND)=66.010     E(ANGL)=105.725    |
 | E(IMPR)=20.121     E(VDW )=12.281     E(CDIH)=9.743      E(NOE )=64.052     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=339.145         E(kin)=122.952       temperature=153.339    |
 | Etotal =216.193    grad(E)=38.020     E(BOND)=43.626     E(ANGL)=73.374     |
 | E(IMPR)=19.493     E(VDW )=11.275     E(CDIH)=13.815     E(NOE )=54.609     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02226     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=338.485         E(kin)=122.952       temperature=153.339    |
 | Etotal =215.532    grad(E)=38.047     E(BOND)=43.626     E(ANGL)=73.374     |
 | E(IMPR)=19.493     E(VDW )=10.615     E(CDIH)=13.815     E(NOE )=54.609     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=256.187         E(kin)=85.870        temperature=107.092    |
 | Etotal =170.316    grad(E)=30.552     E(BOND)=32.683     E(ANGL)=56.585     |
 | E(IMPR)=9.648      E(VDW )=5.346      E(CDIH)=10.879     E(NOE )=55.175     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.07092     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =126.354    grad(E)=2.890      E(BOND)=6.123      E(ANGL)=21.431     |
 | E(IMPR)=3.433      E(VDW )=27.715     E(CDIH)=11.913     E(NOE )=55.740     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.916    grad(E)=2.869      E(BOND)=5.432      E(ANGL)=21.606     |
 | E(IMPR)=3.004      E(VDW )=23.213     E(CDIH)=11.066     E(NOE )=57.595     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.823    grad(E)=1.324      E(BOND)=4.710      E(ANGL)=21.270     |
 | E(IMPR)=2.993      E(VDW )=21.792     E(CDIH)=11.024     E(NOE )=58.033     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.471    grad(E)=0.901      E(BOND)=4.349      E(ANGL)=20.133     |
 | E(IMPR)=2.848      E(VDW )=21.268     E(CDIH)=11.563     E(NOE )=58.310     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.656    grad(E)=1.111      E(BOND)=4.098      E(ANGL)=19.181     |
 | E(IMPR)=2.789      E(VDW )=20.913     E(CDIH)=11.976     E(NOE )=58.700     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.450    grad(E)=0.976      E(BOND)=4.077      E(ANGL)=18.911     |
 | E(IMPR)=2.861      E(VDW )=20.022     E(CDIH)=11.797     E(NOE )=58.782     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.437    grad(E)=1.113      E(BOND)=4.149      E(ANGL)=19.486     |
 | E(IMPR)=3.004      E(VDW )=19.086     E(CDIH)=11.557     E(NOE )=58.153     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.638    grad(E)=0.648      E(BOND)=3.929      E(ANGL)=20.172     |
 | E(IMPR)=2.932      E(VDW )=17.881     E(CDIH)=11.617     E(NOE )=58.107     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.984    grad(E)=0.890      E(BOND)=3.881      E(ANGL)=20.368     |
 | E(IMPR)=3.032      E(VDW )=17.645     E(CDIH)=11.997     E(NOE )=57.062     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.429    grad(E)=0.666      E(BOND)=3.756      E(ANGL)=20.128     |
 | E(IMPR)=3.129      E(VDW )=17.757     E(CDIH)=12.344     E(NOE )=56.313     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.909    grad(E)=0.757      E(BOND)=3.890      E(ANGL)=19.904     |
 | E(IMPR)=3.187      E(VDW )=17.745     E(CDIH)=12.325     E(NOE )=55.858     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.248    grad(E)=0.868      E(BOND)=4.149      E(ANGL)=19.676     |
 | E(IMPR)=3.187      E(VDW )=17.620     E(CDIH)=11.932     E(NOE )=55.684     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.714    grad(E)=0.834      E(BOND)=3.881      E(ANGL)=19.589     |
 | E(IMPR)=3.078      E(VDW )=17.579     E(CDIH)=12.227     E(NOE )=55.361     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.284    grad(E)=0.539      E(BOND)=3.728      E(ANGL)=19.878     |
 | E(IMPR)=3.007      E(VDW )=17.135     E(CDIH)=12.252     E(NOE )=55.284     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.973    grad(E)=0.618      E(BOND)=3.629      E(ANGL)=19.907     |
 | E(IMPR)=2.912      E(VDW )=16.777     E(CDIH)=12.242     E(NOE )=55.505     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.676    grad(E)=0.754      E(BOND)=3.754      E(ANGL)=19.759     |
 | E(IMPR)=2.927      E(VDW )=16.762     E(CDIH)=12.177     E(NOE )=55.297     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.452    grad(E)=0.459      E(BOND)=3.772      E(ANGL)=19.404     |
 | E(IMPR)=2.978      E(VDW )=16.709     E(CDIH)=12.198     E(NOE )=55.392     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.319    grad(E)=0.343      E(BOND)=3.694      E(ANGL)=19.356     |
 | E(IMPR)=2.920      E(VDW )=16.661     E(CDIH)=12.205     E(NOE )=55.482     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.226    grad(E)=0.335      E(BOND)=3.674      E(ANGL)=19.410     |
 | E(IMPR)=2.931      E(VDW )=16.579     E(CDIH)=12.252     E(NOE )=55.379     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.146    grad(E)=0.265      E(BOND)=3.713      E(ANGL)=19.516     |
 | E(IMPR)=2.898      E(VDW )=16.492     E(CDIH)=12.251     E(NOE )=55.276     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.087    grad(E)=0.239      E(BOND)=3.699      E(ANGL)=19.461     |
 | E(IMPR)=2.926      E(VDW )=16.480     E(CDIH)=12.278     E(NOE )=55.244     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.016    grad(E)=0.304      E(BOND)=3.782      E(ANGL)=19.433     |
 | E(IMPR)=2.943      E(VDW )=16.453     E(CDIH)=12.330     E(NOE )=55.075     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.937    grad(E)=0.335      E(BOND)=3.860      E(ANGL)=19.349     |
 | E(IMPR)=2.930      E(VDW )=16.494     E(CDIH)=12.371     E(NOE )=54.933     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.851    grad(E)=0.266      E(BOND)=3.865      E(ANGL)=19.455     |
 | E(IMPR)=2.928      E(VDW )=16.435     E(CDIH)=12.399     E(NOE )=54.768     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.769    grad(E)=0.302      E(BOND)=3.746      E(ANGL)=19.482     |
 | E(IMPR)=2.923      E(VDW )=16.410     E(CDIH)=12.486     E(NOE )=54.722     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.694    grad(E)=0.246      E(BOND)=3.665      E(ANGL)=19.389     |
 | E(IMPR)=2.890      E(VDW )=16.488     E(CDIH)=12.407     E(NOE )=54.855     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.650    grad(E)=0.175      E(BOND)=3.634      E(ANGL)=19.266     |
 | E(IMPR)=2.874      E(VDW )=16.483     E(CDIH)=12.358     E(NOE )=55.035     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.616    grad(E)=0.196      E(BOND)=3.613      E(ANGL)=19.199     |
 | E(IMPR)=2.880      E(VDW )=16.549     E(CDIH)=12.354     E(NOE )=55.022     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.578    grad(E)=0.208      E(BOND)=3.694      E(ANGL)=19.238     |
 | E(IMPR)=2.904      E(VDW )=16.578     E(CDIH)=12.443     E(NOE )=54.722     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.555    grad(E)=0.113      E(BOND)=3.692      E(ANGL)=19.293     |
 | E(IMPR)=2.916      E(VDW )=16.491     E(CDIH)=12.487     E(NOE )=54.676     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.535    grad(E)=0.166      E(BOND)=3.701      E(ANGL)=19.409     |
 | E(IMPR)=2.921      E(VDW )=16.477     E(CDIH)=12.427     E(NOE )=54.600     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.496    grad(E)=0.210      E(BOND)=3.724      E(ANGL)=19.548     |
 | E(IMPR)=2.914      E(VDW )=16.453     E(CDIH)=12.415     E(NOE )=54.443     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.431    grad(E)=0.279      E(BOND)=3.728      E(ANGL)=19.610     |
 | E(IMPR)=2.903      E(VDW )=16.498     E(CDIH)=12.427     E(NOE )=54.266     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.353    grad(E)=0.224      E(BOND)=3.735      E(ANGL)=19.488     |
 | E(IMPR)=2.947      E(VDW )=16.613     E(CDIH)=12.433     E(NOE )=54.137     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.279    grad(E)=0.271      E(BOND)=3.744      E(ANGL)=19.457     |
 | E(IMPR)=2.950      E(VDW )=16.664     E(CDIH)=12.449     E(NOE )=54.016     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.210    grad(E)=0.303      E(BOND)=3.728      E(ANGL)=19.432     |
 | E(IMPR)=2.961      E(VDW )=16.483     E(CDIH)=12.527     E(NOE )=54.080     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.155    grad(E)=0.265      E(BOND)=3.684      E(ANGL)=19.375     |
 | E(IMPR)=2.948      E(VDW )=16.464     E(CDIH)=12.566     E(NOE )=54.119     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.093    grad(E)=0.212      E(BOND)=3.632      E(ANGL)=19.504     |
 | E(IMPR)=2.954      E(VDW )=16.376     E(CDIH)=12.611     E(NOE )=54.015     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.049    grad(E)=0.205      E(BOND)=3.620      E(ANGL)=19.554     |
 | E(IMPR)=2.982      E(VDW )=16.395     E(CDIH)=12.618     E(NOE )=53.880     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.004    grad(E)=0.282      E(BOND)=3.627      E(ANGL)=19.534     |
 | E(IMPR)=3.010      E(VDW )=16.330     E(CDIH)=12.554     E(NOE )=53.950     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.041 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.041  E(NOE)=  39.543

 NOEPRI: RMS diff. =   0.080,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.080,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.804330E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.307  Energy=    0.014 C=    1.000 Equil=  -70.065 Delta=   -6.758
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.970  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.792
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.930
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.93014     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.365169E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.509
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.508502     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.372
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.371753     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_34.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_34.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    35.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.137651942E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.20938     -0.10865      0.04743
         ang. mom. [amu A/ps]  : -21484.20775 -24390.51597  35106.98013
         kin. ener. [Kcal/mol] :      1.86110
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1541.429        E(kin)=761.901       temperature=950.201    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1916.830        E(kin)=829.573       temperature=1034.597   |
 | Etotal =1087.257   grad(E)=60.983     E(BOND)=211.038    E(ANGL)=336.741    |
 | E(IMPR)=93.972     E(VDW )=10.012     E(CDIH)=142.370    E(NOE )=293.125    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1794.527        E(kin)=807.865       temperature=1007.525   |
 | Etotal =986.662    grad(E)=54.099     E(BOND)=204.795    E(ANGL)=377.258    |
 | E(IMPR)=98.049     E(VDW )=13.956     E(CDIH)=94.857     E(NOE )=197.747    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1777.176        E(kin)=810.061       temperature=1010.263   |
 | Etotal =967.115    grad(E)=57.848     E(BOND)=206.505    E(ANGL)=370.494    |
 | E(IMPR)=95.405     E(VDW )=14.756     E(CDIH)=83.384     E(NOE )=196.571    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1694.700        E(kin)=782.986       temperature=976.497    |
 | Etotal =911.714    grad(E)=58.657     E(BOND)=189.977    E(ANGL)=353.403    |
 | E(IMPR)=92.832     E(VDW )=15.150     E(CDIH)=89.444     E(NOE )=170.908    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1703.744        E(kin)=773.004       temperature=964.048    |
 | Etotal =930.739    grad(E)=56.505     E(BOND)=196.218    E(ANGL)=372.447    |
 | E(IMPR)=87.088     E(VDW )=17.750     E(CDIH)=85.553     E(NOE )=171.684    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1646.272        E(kin)=792.974       temperature=988.954    |
 | Etotal =853.298    grad(E)=54.785     E(BOND)=195.532    E(ANGL)=333.544    |
 | E(IMPR)=88.595     E(VDW )=18.086     E(CDIH)=78.790     E(NOE )=138.750    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1678.442        E(kin)=790.881       temperature=986.343    |
 | Etotal =887.561    grad(E)=55.437     E(BOND)=195.258    E(ANGL)=380.277    |
 | E(IMPR)=80.700     E(VDW )=18.099     E(CDIH)=81.516     E(NOE )=131.710    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1691.799        E(kin)=780.468       temperature=973.357    |
 | Etotal =911.330    grad(E)=54.032     E(BOND)=201.488    E(ANGL)=373.226    |
 | E(IMPR)=84.230     E(VDW )=16.058     E(CDIH)=77.031     E(NOE )=159.297    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1710.634        E(kin)=815.891       temperature=1017.534   |
 | Etotal =894.743    grad(E)=56.988     E(BOND)=204.063    E(ANGL)=368.837    |
 | E(IMPR)=72.911     E(VDW )=15.007     E(CDIH)=69.418     E(NOE )=164.509    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1679.230        E(kin)=761.749       temperature=950.011    |
 | Etotal =917.481    grad(E)=57.362     E(BOND)=202.554    E(ANGL)=410.522    |
 | E(IMPR)=78.793     E(VDW )=14.496     E(CDIH)=87.157     E(NOE )=123.960    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1667.537        E(kin)=795.167       temperature=991.688    |
 | Etotal =872.370    grad(E)=56.849     E(BOND)=206.209    E(ANGL)=358.991    |
 | E(IMPR)=90.043     E(VDW )=16.121     E(CDIH)=67.737     E(NOE )=133.269    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1648.037        E(kin)=818.864       temperature=1021.242   |
 | Etotal =829.173    grad(E)=56.375     E(BOND)=184.883    E(ANGL)=344.792    |
 | E(IMPR)=78.356     E(VDW )=18.255     E(CDIH)=65.453     E(NOE )=137.433    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1567.712        E(kin)=779.513       temperature=972.165    |
 | Etotal =788.199    grad(E)=54.463     E(BOND)=181.995    E(ANGL)=365.039    |
 | E(IMPR)=85.382     E(VDW )=16.973     E(CDIH)=85.504     E(NOE )=53.305     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1578.617        E(kin)=802.804       temperature=1001.212   |
 | Etotal =775.813    grad(E)=55.135     E(BOND)=167.647    E(ANGL)=373.517    |
 | E(IMPR)=83.694     E(VDW )=15.100     E(CDIH)=77.183     E(NOE )=58.672     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1521.349        E(kin)=812.182       temperature=1012.908   |
 | Etotal =709.167    grad(E)=52.798     E(BOND)=155.688    E(ANGL)=365.798    |
 | E(IMPR)=81.159     E(VDW )=18.247     E(CDIH)=49.938     E(NOE )=38.338     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1536.427        E(kin)=791.186       temperature=986.723    |
 | Etotal =745.242    grad(E)=55.165     E(BOND)=182.106    E(ANGL)=380.407    |
 | E(IMPR)=89.700     E(VDW )=20.542     E(CDIH)=48.834     E(NOE )=23.652     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1546.680        E(kin)=809.661       temperature=1009.765   |
 | Etotal =737.019    grad(E)=57.068     E(BOND)=215.818    E(ANGL)=356.218    |
 | E(IMPR)=69.164     E(VDW )=21.016     E(CDIH)=58.812     E(NOE )=15.991     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1542.563        E(kin)=795.468       temperature=992.064    |
 | Etotal =747.095    grad(E)=57.089     E(BOND)=190.514    E(ANGL)=356.067    |
 | E(IMPR)=97.160     E(VDW )=22.959     E(CDIH)=54.817     E(NOE )=25.579     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1530.555        E(kin)=786.864       temperature=981.333    |
 | Etotal =743.692    grad(E)=51.444     E(BOND)=179.464    E(ANGL)=358.203    |
 | E(IMPR)=83.049     E(VDW )=24.342     E(CDIH)=67.380     E(NOE )=31.255     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1574.907        E(kin)=804.047       temperature=1002.764   |
 | Etotal =770.859    grad(E)=56.411     E(BOND)=205.992    E(ANGL)=323.553    |
 | E(IMPR)=116.554    E(VDW )=26.354     E(CDIH)=65.426     E(NOE )=32.980     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1537.663        E(kin)=789.065       temperature=984.078    |
 | Etotal =748.598    grad(E)=53.159     E(BOND)=199.694    E(ANGL)=325.753    |
 | E(IMPR)=86.710     E(VDW )=23.049     E(CDIH)=58.374     E(NOE )=55.018     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1593.445        E(kin)=815.190       temperature=1016.660   |
 | Etotal =778.256    grad(E)=56.508     E(BOND)=206.791    E(ANGL)=348.126    |
 | E(IMPR)=82.184     E(VDW )=22.909     E(CDIH)=65.048     E(NOE )=53.198     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1561.420        E(kin)=790.732       temperature=986.157    |
 | Etotal =770.688    grad(E)=57.775     E(BOND)=210.878    E(ANGL)=356.715    |
 | E(IMPR)=92.592     E(VDW )=24.570     E(CDIH)=60.755     E(NOE )=25.178     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1540.770        E(kin)=820.244       temperature=1022.963   |
 | Etotal =720.526    grad(E)=56.054     E(BOND)=191.631    E(ANGL)=351.926    |
 | E(IMPR)=84.255     E(VDW )=21.286     E(CDIH)=44.796     E(NOE )=26.633     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1527.941        E(kin)=798.207       temperature=995.479    |
 | Etotal =729.734    grad(E)=53.673     E(BOND)=208.256    E(ANGL)=356.040    |
 | E(IMPR)=76.411     E(VDW )=19.086     E(CDIH)=48.133     E(NOE )=21.809     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1507.555        E(kin)=798.302       temperature=995.598    |
 | Etotal =709.253    grad(E)=56.289     E(BOND)=177.477    E(ANGL)=365.376    |
 | E(IMPR)=79.927     E(VDW )=19.690     E(CDIH)=51.898     E(NOE )=14.884     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1500.573        E(kin)=776.806       temperature=968.789    |
 | Etotal =723.767    grad(E)=54.465     E(BOND)=211.871    E(ANGL)=335.355    |
 | E(IMPR)=75.630     E(VDW )=18.705     E(CDIH)=55.574     E(NOE )=26.631     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1510.464        E(kin)=807.186       temperature=1006.677   |
 | Etotal =703.278    grad(E)=57.630     E(BOND)=221.491    E(ANGL)=319.929    |
 | E(IMPR)=67.067     E(VDW )=16.502     E(CDIH)=40.784     E(NOE )=37.505     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1559.598        E(kin)=797.909       temperature=995.108    |
 | Etotal =761.689    grad(E)=56.915     E(BOND)=189.096    E(ANGL)=369.315    |
 | E(IMPR)=83.215     E(VDW )=19.637     E(CDIH)=48.586     E(NOE )=51.840     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1595.745        E(kin)=812.380       temperature=1013.155   |
 | Etotal =783.365    grad(E)=56.219     E(BOND)=198.230    E(ANGL)=373.738    |
 | E(IMPR)=69.563     E(VDW )=26.520     E(CDIH)=42.600     E(NOE )=72.713     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1576.298        E(kin)=804.308       temperature=1003.089   |
 | Etotal =771.990    grad(E)=55.110     E(BOND)=203.193    E(ANGL)=351.047    |
 | E(IMPR)=104.511    E(VDW )=29.956     E(CDIH)=32.961     E(NOE )=50.323     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1625.370        E(kin)=771.507       temperature=962.181    |
 | Etotal =853.862    grad(E)=60.683     E(BOND)=240.797    E(ANGL)=391.152    |
 | E(IMPR)=104.379    E(VDW )=30.583     E(CDIH)=35.666     E(NOE )=51.286     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1605.092        E(kin)=827.242       temperature=1031.691   |
 | Etotal =777.849    grad(E)=57.831     E(BOND)=188.890    E(ANGL)=355.290    |
 | E(IMPR)=99.563     E(VDW )=34.181     E(CDIH)=59.347     E(NOE )=40.578     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1633.347        E(kin)=806.986       temperature=1006.429   |
 | Etotal =826.361    grad(E)=59.970     E(BOND)=236.273    E(ANGL)=399.471    |
 | E(IMPR)=97.039     E(VDW )=35.269     E(CDIH)=36.405     E(NOE )=21.904     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1583.760        E(kin)=838.948       temperature=1046.290   |
 | Etotal =744.811    grad(E)=56.732     E(BOND)=187.714    E(ANGL)=381.215    |
 | E(IMPR)=86.244     E(VDW )=36.281     E(CDIH)=30.137     E(NOE )=23.221     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1594.038        E(kin)=790.553       temperature=985.933    |
 | Etotal =803.485    grad(E)=62.099     E(BOND)=250.323    E(ANGL)=357.011    |
 | E(IMPR)=70.920     E(VDW )=37.788     E(CDIH)=55.794     E(NOE )=31.649     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1615.394        E(kin)=804.304       temperature=1003.084   |
 | Etotal =811.090    grad(E)=58.528     E(BOND)=219.139    E(ANGL)=338.618    |
 | E(IMPR)=107.321    E(VDW )=36.845     E(CDIH)=54.157     E(NOE )=55.011     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1597.154        E(kin)=814.888       temperature=1016.283   |
 | Etotal =782.266    grad(E)=59.640     E(BOND)=233.496    E(ANGL)=334.078    |
 | E(IMPR)=91.978     E(VDW )=36.185     E(CDIH)=61.066     E(NOE )=25.463     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1565.251        E(kin)=795.301       temperature=991.855    |
 | Etotal =769.951    grad(E)=58.589     E(BOND)=231.772    E(ANGL)=308.028    |
 | E(IMPR)=93.334     E(VDW )=36.849     E(CDIH)=77.842     E(NOE )=22.126     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1588.824        E(kin)=761.758       temperature=950.023    |
 | Etotal =827.066    grad(E)=59.831     E(BOND)=229.599    E(ANGL)=367.626    |
 | E(IMPR)=77.182     E(VDW )=38.146     E(CDIH)=90.046     E(NOE )=24.467     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1605.277        E(kin)=798.112       temperature=995.362    |
 | Etotal =807.165    grad(E)=59.764     E(BOND)=217.218    E(ANGL)=370.900    |
 | E(IMPR)=75.003     E(VDW )=40.956     E(CDIH)=78.186     E(NOE )=24.902     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1584.164        E(kin)=817.548       temperature=1019.601   |
 | Etotal =766.616    grad(E)=58.158     E(BOND)=199.709    E(ANGL)=339.349    |
 | E(IMPR)=86.632     E(VDW )=44.818     E(CDIH)=67.682     E(NOE )=28.426     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1613.475        E(kin)=812.920       temperature=1013.829   |
 | Etotal =800.555    grad(E)=57.557     E(BOND)=210.287    E(ANGL)=381.380    |
 | E(IMPR)=87.366     E(VDW )=44.683     E(CDIH)=53.833     E(NOE )=23.005     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1631.392        E(kin)=779.829       temperature=972.559    |
 | Etotal =851.564    grad(E)=62.432     E(BOND)=244.099    E(ANGL)=362.997    |
 | E(IMPR)=111.706    E(VDW )=39.369     E(CDIH)=61.705     E(NOE )=31.688     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1644.720        E(kin)=829.194       temperature=1034.125   |
 | Etotal =815.526    grad(E)=57.683     E(BOND)=221.402    E(ANGL)=351.085    |
 | E(IMPR)=105.881    E(VDW )=37.845     E(CDIH)=53.740     E(NOE )=45.574     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1610.207        E(kin)=824.572       temperature=1028.361   |
 | Etotal =785.634    grad(E)=60.424     E(BOND)=230.791    E(ANGL)=334.910    |
 | E(IMPR)=112.789    E(VDW )=35.933     E(CDIH)=42.747     E(NOE )=28.465     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1588.817        E(kin)=809.670       temperature=1009.775   |
 | Etotal =779.147    grad(E)=57.523     E(BOND)=233.593    E(ANGL)=364.971    |
 | E(IMPR)=87.367     E(VDW )=32.030     E(CDIH)=40.449     E(NOE )=20.737     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1598.619        E(kin)=783.511       temperature=977.152    |
 | Etotal =815.108    grad(E)=60.353     E(BOND)=235.089    E(ANGL)=391.204    |
 | E(IMPR)=87.751     E(VDW )=29.850     E(CDIH)=49.270     E(NOE )=21.943     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1609.053        E(kin)=818.775       temperature=1021.130   |
 | Etotal =790.278    grad(E)=59.636     E(BOND)=233.978    E(ANGL)=368.282    |
 | E(IMPR)=94.676     E(VDW )=27.709     E(CDIH)=51.395     E(NOE )=14.238     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1555.495        E(kin)=794.049       temperature=990.294    |
 | Etotal =761.446    grad(E)=60.471     E(BOND)=254.413    E(ANGL)=328.543    |
 | E(IMPR)=80.875     E(VDW )=22.888     E(CDIH)=50.233     E(NOE )=24.494     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1576.734        E(kin)=807.471       temperature=1007.033   |
 | Etotal =769.263    grad(E)=60.568     E(BOND)=209.416    E(ANGL)=384.693    |
 | E(IMPR)=95.933     E(VDW )=19.539     E(CDIH)=51.510     E(NOE )=8.172      |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1586.801        E(kin)=834.049       temperature=1040.179   |
 | Etotal =752.752    grad(E)=60.665     E(BOND)=215.695    E(ANGL)=358.261    |
 | E(IMPR)=90.666     E(VDW )=17.293     E(CDIH)=40.879     E(NOE )=29.958     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1564.146        E(kin)=804.343       temperature=1003.132   |
 | Etotal =759.804    grad(E)=60.550     E(BOND)=225.563    E(ANGL)=372.501    |
 | E(IMPR)=68.434     E(VDW )=15.628     E(CDIH)=38.390     E(NOE )=39.288     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1535.574        E(kin)=814.733       temperature=1016.090   |
 | Etotal =720.841    grad(E)=59.613     E(BOND)=233.328    E(ANGL)=350.663    |
 | E(IMPR)=70.205     E(VDW )=17.107     E(CDIH)=27.611     E(NOE )=21.927     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1568.109        E(kin)=790.970       temperature=986.455    |
 | Etotal =777.139    grad(E)=61.257     E(BOND)=223.345    E(ANGL)=394.372    |
 | E(IMPR)=83.480     E(VDW )=19.788     E(CDIH)=45.189     E(NOE )=10.965     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1547.651        E(kin)=766.583       temperature=956.040    |
 | Etotal =781.068    grad(E)=56.441     E(BOND)=206.239    E(ANGL)=381.886    |
 | E(IMPR)=104.795    E(VDW )=24.106     E(CDIH)=55.277     E(NOE )=8.765      |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1584.295        E(kin)=771.465       temperature=962.128    |
 | Etotal =812.830    grad(E)=59.664     E(BOND)=223.410    E(ANGL)=364.846    |
 | E(IMPR)=102.020    E(VDW )=26.552     E(CDIH)=67.517     E(NOE )=28.484     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1643.021        E(kin)=811.499       temperature=1012.056   |
 | Etotal =831.523    grad(E)=61.197     E(BOND)=230.207    E(ANGL)=375.734    |
 | E(IMPR)=105.814    E(VDW )=25.488     E(CDIH)=64.579     E(NOE )=29.700     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1596.225        E(kin)=821.116       temperature=1024.051   |
 | Etotal =775.108    grad(E)=59.704     E(BOND)=245.624    E(ANGL)=353.861    |
 | E(IMPR)=87.444     E(VDW )=24.499     E(CDIH)=43.992     E(NOE )=19.687     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1612.017        E(kin)=790.348       temperature=985.678    |
 | Etotal =821.669    grad(E)=62.436     E(BOND)=257.017    E(ANGL)=370.882    |
 | E(IMPR)=95.796     E(VDW )=23.975     E(CDIH)=44.712     E(NOE )=29.288     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1556.174        E(kin)=794.527       temperature=990.890    |
 | Etotal =761.647    grad(E)=59.735     E(BOND)=232.503    E(ANGL)=333.559    |
 | E(IMPR)=85.063     E(VDW )=20.058     E(CDIH)=46.715     E(NOE )=43.748     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1601.487        E(kin)=799.082       temperature=996.571    |
 | Etotal =802.405    grad(E)=58.858     E(BOND)=201.929    E(ANGL)=407.729    |
 | E(IMPR)=72.510     E(VDW )=17.658     E(CDIH)=37.079     E(NOE )=65.500     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1591.379        E(kin)=832.211       temperature=1037.888   |
 | Etotal =759.168    grad(E)=61.811     E(BOND)=231.196    E(ANGL)=331.696    |
 | E(IMPR)=78.840     E(VDW )=16.208     E(CDIH)=42.601     E(NOE )=58.628     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1586.954        E(kin)=788.341       temperature=983.175    |
 | Etotal =798.614    grad(E)=62.997     E(BOND)=248.387    E(ANGL)=367.939    |
 | E(IMPR)=64.853     E(VDW )=18.296     E(CDIH)=52.921     E(NOE )=46.218     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1588.611        E(kin)=833.141       temperature=1039.047   |
 | Etotal =755.470    grad(E)=60.155     E(BOND)=234.331    E(ANGL)=317.133    |
 | E(IMPR)=91.197     E(VDW )=20.085     E(CDIH)=46.775     E(NOE )=45.950     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1603.931        E(kin)=760.176       temperature=948.050    |
 | Etotal =843.755    grad(E)=63.988     E(BOND)=257.745    E(ANGL)=379.982    |
 | E(IMPR)=95.902     E(VDW )=22.578     E(CDIH)=37.124     E(NOE )=50.423     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1651.291        E(kin)=781.685       temperature=974.874    |
 | Etotal =869.606    grad(E)=64.888     E(BOND)=240.075    E(ANGL)=410.586    |
 | E(IMPR)=79.468     E(VDW )=24.195     E(CDIH)=40.074     E(NOE )=75.209     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1607.306        E(kin)=797.660       temperature=994.797    |
 | Etotal =809.647    grad(E)=63.153     E(BOND)=239.368    E(ANGL)=369.744    |
 | E(IMPR)=89.730     E(VDW )=27.218     E(CDIH)=33.698     E(NOE )=49.889     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1596.340        E(kin)=766.945       temperature=956.491    |
 | Etotal =829.395    grad(E)=63.652     E(BOND)=264.127    E(ANGL)=367.861    |
 | E(IMPR)=74.439     E(VDW )=28.245     E(CDIH)=28.094     E(NOE )=66.629     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1609.842        E(kin)=796.875       temperature=993.818    |
 | Etotal =812.967    grad(E)=64.327     E(BOND)=278.325    E(ANGL)=339.426    |
 | E(IMPR)=72.794     E(VDW )=28.673     E(CDIH)=36.300     E(NOE )=57.448     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1618.161        E(kin)=809.075       temperature=1009.034   |
 | Etotal =809.086    grad(E)=60.211     E(BOND)=216.280    E(ANGL)=385.791    |
 | E(IMPR)=82.439     E(VDW )=26.873     E(CDIH)=40.242     E(NOE )=57.462     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1660.543        E(kin)=836.223       temperature=1042.891   |
 | Etotal =824.320    grad(E)=63.134     E(BOND)=236.076    E(ANGL)=355.200    |
 | E(IMPR)=99.513     E(VDW )=26.989     E(CDIH)=41.174     E(NOE )=65.369     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1673.958        E(kin)=824.740       temperature=1028.570   |
 | Etotal =849.219    grad(E)=62.100     E(BOND)=240.379    E(ANGL)=380.843    |
 | E(IMPR)=89.537     E(VDW )=28.416     E(CDIH)=48.262     E(NOE )=61.783     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1621.392        E(kin)=819.738       temperature=1022.332   |
 | Etotal =801.655    grad(E)=58.805     E(BOND)=234.956    E(ANGL)=362.351    |
 | E(IMPR)=85.762     E(VDW )=29.726     E(CDIH)=34.767     E(NOE )=54.093     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1652.372        E(kin)=794.210       temperature=990.494    |
 | Etotal =858.163    grad(E)=63.759     E(BOND)=291.502    E(ANGL)=358.307    |
 | E(IMPR)=87.702     E(VDW )=31.533     E(CDIH)=35.372     E(NOE )=53.745     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1694.992        E(kin)=797.542       temperature=994.651    |
 | Etotal =897.450    grad(E)=64.546     E(BOND)=262.761    E(ANGL)=407.661    |
 | E(IMPR)=88.329     E(VDW )=31.177     E(CDIH)=37.276     E(NOE )=70.246     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1701.702        E(kin)=775.945       temperature=967.716    |
 | Etotal =925.757    grad(E)=64.556     E(BOND)=276.506    E(ANGL)=410.321    |
 | E(IMPR)=80.807     E(VDW )=29.479     E(CDIH)=49.478     E(NOE )=79.166     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1683.717        E(kin)=790.158       temperature=985.442    |
 | Etotal =893.559    grad(E)=63.300     E(BOND)=254.891    E(ANGL)=411.900    |
 | E(IMPR)=88.114     E(VDW )=28.063     E(CDIH)=41.207     E(NOE )=69.384     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1670.672        E(kin)=799.937       temperature=997.637    |
 | Etotal =870.735    grad(E)=63.405     E(BOND)=251.735    E(ANGL)=401.531    |
 | E(IMPR)=79.153     E(VDW )=26.790     E(CDIH)=43.423     E(NOE )=68.104     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1661.130        E(kin)=832.701       temperature=1038.498   |
 | Etotal =828.429    grad(E)=60.988     E(BOND)=234.090    E(ANGL)=360.780    |
 | E(IMPR)=84.772     E(VDW )=23.049     E(CDIH)=51.566     E(NOE )=74.172     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1661.523        E(kin)=790.342       temperature=985.670    |
 | Etotal =871.181    grad(E)=66.140     E(BOND)=268.779    E(ANGL)=412.524    |
 | E(IMPR)=64.483     E(VDW )=22.550     E(CDIH)=43.212     E(NOE )=59.634     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1608.050        E(kin)=832.931       temperature=1038.786   |
 | Etotal =775.119    grad(E)=58.352     E(BOND)=228.852    E(ANGL)=350.977    |
 | E(IMPR)=70.627     E(VDW )=22.628     E(CDIH)=43.529     E(NOE )=58.506     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1640.038        E(kin)=821.062       temperature=1023.983   |
 | Etotal =818.976    grad(E)=62.121     E(BOND)=242.618    E(ANGL)=373.092    |
 | E(IMPR)=82.627     E(VDW )=24.837     E(CDIH)=37.204     E(NOE )=58.598     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1643.390        E(kin)=761.409       temperature=949.587    |
 | Etotal =881.981    grad(E)=61.908     E(BOND)=233.719    E(ANGL)=419.619    |
 | E(IMPR)=97.473     E(VDW )=27.639     E(CDIH)=39.109     E(NOE )=64.423     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1647.158        E(kin)=842.104       temperature=1050.225   |
 | Etotal =805.054    grad(E)=60.259     E(BOND)=221.665    E(ANGL)=369.045    |
 | E(IMPR)=82.378     E(VDW )=27.154     E(CDIH)=41.016     E(NOE )=63.796     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1656.668        E(kin)=823.284       temperature=1026.755   |
 | Etotal =833.384    grad(E)=61.939     E(BOND)=229.055    E(ANGL)=363.008    |
 | E(IMPR)=118.198    E(VDW )=26.188     E(CDIH)=32.412     E(NOE )=64.523     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1619.855        E(kin)=819.073       temperature=1021.503   |
 | Etotal =800.782    grad(E)=60.820     E(BOND)=252.627    E(ANGL)=334.231    |
 | E(IMPR)=75.244     E(VDW )=29.336     E(CDIH)=44.753     E(NOE )=64.592     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1671.536        E(kin)=808.453       temperature=1008.257   |
 | Etotal =863.083    grad(E)=62.869     E(BOND)=232.094    E(ANGL)=398.884    |
 | E(IMPR)=75.852     E(VDW )=30.982     E(CDIH)=55.155     E(NOE )=70.116     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1675.178        E(kin)=771.964       temperature=962.751    |
 | Etotal =903.214    grad(E)=65.384     E(BOND)=261.729    E(ANGL)=407.010    |
 | E(IMPR)=95.868     E(VDW )=27.536     E(CDIH)=38.201     E(NOE )=72.871     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1658.846        E(kin)=800.550       temperature=998.402    |
 | Etotal =858.296    grad(E)=63.393     E(BOND)=244.404    E(ANGL)=392.713    |
 | E(IMPR)=64.394     E(VDW )=25.589     E(CDIH)=47.706     E(NOE )=83.490     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1655.021        E(kin)=831.723       temperature=1037.279   |
 | Etotal =823.298    grad(E)=63.291     E(BOND)=261.843    E(ANGL)=358.099    |
 | E(IMPR)=67.273     E(VDW )=22.902     E(CDIH)=40.249     E(NOE )=72.933     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1662.611        E(kin)=779.773       temperature=972.489    |
 | Etotal =882.838    grad(E)=66.178     E(BOND)=298.023    E(ANGL)=388.392    |
 | E(IMPR)=78.198     E(VDW )=20.441     E(CDIH)=30.240     E(NOE )=67.546     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1617.119        E(kin)=806.380       temperature=1005.672   |
 | Etotal =810.739    grad(E)=59.655     E(BOND)=253.831    E(ANGL)=360.977    |
 | E(IMPR)=71.859     E(VDW )=18.552     E(CDIH)=34.867     E(NOE )=70.653     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1644.575        E(kin)=835.629       temperature=1042.150   |
 | Etotal =808.946    grad(E)=59.962     E(BOND)=233.561    E(ANGL)=375.491    |
 | E(IMPR)=84.886     E(VDW )=21.523     E(CDIH)=42.643     E(NOE )=50.843     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1660.651        E(kin)=805.147       temperature=1004.135   |
 | Etotal =855.504    grad(E)=60.837     E(BOND)=263.741    E(ANGL)=380.633    |
 | E(IMPR)=73.968     E(VDW )=20.833     E(CDIH)=52.009     E(NOE )=64.319     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1663.794        E(kin)=812.934       temperature=1013.847   |
 | Etotal =850.860    grad(E)=63.120     E(BOND)=236.972    E(ANGL)=398.768    |
 | E(IMPR)=83.350     E(VDW )=18.882     E(CDIH)=54.922     E(NOE )=57.968     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1635.038        E(kin)=805.709       temperature=1004.835   |
 | Etotal =829.329    grad(E)=60.479     E(BOND)=228.548    E(ANGL)=384.599    |
 | E(IMPR)=89.747     E(VDW )=19.043     E(CDIH)=45.229     E(NOE )=62.163     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1613.942        E(kin)=826.016       temperature=1030.161   |
 | Etotal =787.926    grad(E)=59.844     E(BOND)=208.461    E(ANGL)=386.798    |
 | E(IMPR)=69.387     E(VDW )=19.311     E(CDIH)=36.574     E(NOE )=67.395     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1629.599        E(kin)=814.979       temperature=1016.396   |
 | Etotal =814.621    grad(E)=61.749     E(BOND)=249.414    E(ANGL)=336.225    |
 | E(IMPR)=90.266     E(VDW )=19.001     E(CDIH)=35.656     E(NOE )=84.060     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1624.033        E(kin)=797.892       temperature=995.087    |
 | Etotal =826.141    grad(E)=58.914     E(BOND)=220.932    E(ANGL)=363.068    |
 | E(IMPR)=92.093     E(VDW )=20.294     E(CDIH)=47.334     E(NOE )=82.419     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1635.475        E(kin)=782.132       temperature=975.432    |
 | Etotal =853.343    grad(E)=61.330     E(BOND)=250.541    E(ANGL)=395.288    |
 | E(IMPR)=83.899     E(VDW )=23.111     E(CDIH)=30.635     E(NOE )=69.870     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1669.144        E(kin)=841.811       temperature=1049.860   |
 | Etotal =827.333    grad(E)=60.184     E(BOND)=218.092    E(ANGL)=377.002    |
 | E(IMPR)=110.112    E(VDW )=25.023     E(CDIH)=40.903     E(NOE )=56.201     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1675.821        E(kin)=752.728       temperature=938.760    |
 | Etotal =923.094    grad(E)=64.011     E(BOND)=298.798    E(ANGL)=384.417    |
 | E(IMPR)=97.723     E(VDW )=27.599     E(CDIH)=56.931     E(NOE )=57.627     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1704.252        E(kin)=803.016       temperature=1001.477   |
 | Etotal =901.236    grad(E)=62.758     E(BOND)=248.784    E(ANGL)=425.965    |
 | E(IMPR)=87.351     E(VDW )=28.911     E(CDIH)=46.410     E(NOE )=63.816     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1699.810        E(kin)=818.613       temperature=1020.929   |
 | Etotal =881.197    grad(E)=61.859     E(BOND)=267.160    E(ANGL)=373.187    |
 | E(IMPR)=118.060    E(VDW )=30.510     E(CDIH)=33.855     E(NOE )=58.425     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1712.342        E(kin)=761.044       temperature=949.133    |
 | Etotal =951.297    grad(E)=64.679     E(BOND)=292.269    E(ANGL)=430.559    |
 | E(IMPR)=88.562     E(VDW )=28.726     E(CDIH)=38.292     E(NOE )=72.889     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1677.166        E(kin)=791.464       temperature=987.070    |
 | Etotal =885.702    grad(E)=61.216     E(BOND)=229.059    E(ANGL)=424.728    |
 | E(IMPR)=111.059    E(VDW )=28.584     E(CDIH)=31.568     E(NOE )=60.704     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1650.869        E(kin)=817.133       temperature=1019.084   |
 | Etotal =833.736    grad(E)=60.105     E(BOND)=243.910    E(ANGL)=392.353    |
 | E(IMPR)=82.023     E(VDW )=28.319     E(CDIH)=21.592     E(NOE )=65.539     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1655.882        E(kin)=785.380       temperature=979.483    |
 | Etotal =870.501    grad(E)=63.533     E(BOND)=224.709    E(ANGL)=445.851    |
 | E(IMPR)=68.194     E(VDW )=28.056     E(CDIH)=26.716     E(NOE )=76.977     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1691.440        E(kin)=837.288       temperature=1044.220   |
 | Etotal =854.151    grad(E)=62.510     E(BOND)=264.925    E(ANGL)=376.759    |
 | E(IMPR)=63.170     E(VDW )=25.246     E(CDIH)=43.685     E(NOE )=80.366     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1679.634        E(kin)=787.392       temperature=981.992    |
 | Etotal =892.241    grad(E)=62.851     E(BOND)=271.680    E(ANGL)=380.719    |
 | E(IMPR)=108.188    E(VDW )=24.922     E(CDIH)=33.108     E(NOE )=73.624     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1620.865        E(kin)=784.438       temperature=978.308    |
 | Etotal =836.426    grad(E)=64.192     E(BOND)=261.494    E(ANGL)=368.350    |
 | E(IMPR)=88.168     E(VDW )=23.579     E(CDIH)=32.680     E(NOE )=62.156     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1660.187        E(kin)=767.280       temperature=956.909    |
 | Etotal =892.908    grad(E)=64.268     E(BOND)=250.431    E(ANGL)=426.391    |
 | E(IMPR)=85.760     E(VDW )=22.943     E(CDIH)=33.595     E(NOE )=73.788     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1643.184        E(kin)=802.774       temperature=1001.176   |
 | Etotal =840.410    grad(E)=62.900     E(BOND)=286.374    E(ANGL)=351.925    |
 | E(IMPR)=88.058     E(VDW )=21.669     E(CDIH)=26.633     E(NOE )=65.750     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1628.334        E(kin)=763.030       temperature=951.609    |
 | Etotal =865.303    grad(E)=63.485     E(BOND)=254.987    E(ANGL)=402.274    |
 | E(IMPR)=92.163     E(VDW )=24.618     E(CDIH)=30.555     E(NOE )=60.705     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1644.159        E(kin)=806.086       temperature=1005.306   |
 | Etotal =838.073    grad(E)=63.144     E(BOND)=256.204    E(ANGL)=363.710    |
 | E(IMPR)=90.874     E(VDW )=24.656     E(CDIH)=41.939     E(NOE )=60.689     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1647.996        E(kin)=825.210       temperature=1029.157   |
 | Etotal =822.786    grad(E)=65.169     E(BOND)=262.221    E(ANGL)=349.836    |
 | E(IMPR)=82.432     E(VDW )=25.489     E(CDIH)=43.246     E(NOE )=59.561     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1670.059        E(kin)=822.015       temperature=1025.172   |
 | Etotal =848.043    grad(E)=62.010     E(BOND)=248.550    E(ANGL)=398.899    |
 | E(IMPR)=87.846     E(VDW )=26.336     E(CDIH)=34.401     E(NOE )=52.012     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1641.259        E(kin)=835.425       temperature=1041.896   |
 | Etotal =805.833    grad(E)=64.579     E(BOND)=250.143    E(ANGL)=365.687    |
 | E(IMPR)=69.842     E(VDW )=27.810     E(CDIH)=35.592     E(NOE )=56.760     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1655.783        E(kin)=810.878       temperature=1011.283   |
 | Etotal =844.904    grad(E)=61.826     E(BOND)=241.366    E(ANGL)=380.025    |
 | E(IMPR)=95.373     E(VDW )=29.669     E(CDIH)=36.098     E(NOE )=62.373     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1693.326        E(kin)=799.708       temperature=997.351    |
 | Etotal =893.619    grad(E)=63.582     E(BOND)=250.737    E(ANGL)=419.759    |
 | E(IMPR)=85.228     E(VDW )=31.308     E(CDIH)=35.166     E(NOE )=71.420     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1712.103        E(kin)=766.155       temperature=955.507    |
 | Etotal =945.947    grad(E)=66.686     E(BOND)=289.376    E(ANGL)=439.181    |
 | E(IMPR)=83.211     E(VDW )=32.884     E(CDIH)=42.889     E(NOE )=58.407     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1673.783        E(kin)=811.594       temperature=1012.175   |
 | Etotal =862.189    grad(E)=63.813     E(BOND)=258.155    E(ANGL)=371.122    |
 | E(IMPR)=100.097    E(VDW )=31.212     E(CDIH)=44.548     E(NOE )=57.055     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1658.277        E(kin)=859.705       temperature=1072.177   |
 | Etotal =798.572    grad(E)=62.311     E(BOND)=239.313    E(ANGL)=357.107    |
 | E(IMPR)=83.006     E(VDW )=29.213     E(CDIH)=33.429     E(NOE )=56.505     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1646.890        E(kin)=829.936       temperature=1035.050   |
 | Etotal =816.955    grad(E)=61.867     E(BOND)=262.134    E(ANGL)=362.770    |
 | E(IMPR)=64.754     E(VDW )=25.106     E(CDIH)=30.316     E(NOE )=71.874     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1640.433        E(kin)=851.528       temperature=1061.979   |
 | Etotal =788.905    grad(E)=61.472     E(BOND)=246.663    E(ANGL)=337.578    |
 | E(IMPR)=83.209     E(VDW )=24.235     E(CDIH)=36.131     E(NOE )=61.090     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1640.070        E(kin)=788.753       temperature=983.689    |
 | Etotal =851.317    grad(E)=67.227     E(BOND)=283.275    E(ANGL)=344.331    |
 | E(IMPR)=95.630     E(VDW )=23.140     E(CDIH)=31.629     E(NOE )=73.313     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1664.522        E(kin)=783.523       temperature=977.167    |
 | Etotal =880.998    grad(E)=66.315     E(BOND)=282.544    E(ANGL)=361.290    |
 | E(IMPR)=110.611    E(VDW )=23.670     E(CDIH)=38.726     E(NOE )=64.158     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1651.136        E(kin)=819.113       temperature=1021.552   |
 | Etotal =832.024    grad(E)=64.880     E(BOND)=272.925    E(ANGL)=334.457    |
 | E(IMPR)=86.697     E(VDW )=24.119     E(CDIH)=42.146     E(NOE )=71.680     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1665.315        E(kin)=787.658       temperature=982.323    |
 | Etotal =877.658    grad(E)=66.980     E(BOND)=269.854    E(ANGL)=394.109    |
 | E(IMPR)=93.060     E(VDW )=25.468     E(CDIH)=41.288     E(NOE )=53.877     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1656.692        E(kin)=796.235       temperature=993.020    |
 | Etotal =860.457    grad(E)=66.857     E(BOND)=262.741    E(ANGL)=380.519    |
 | E(IMPR)=93.662     E(VDW )=25.450     E(CDIH)=49.914     E(NOE )=48.172     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1659.012        E(kin)=779.520       temperature=972.174    |
 | Etotal =879.491    grad(E)=66.568     E(BOND)=266.253    E(ANGL)=421.228    |
 | E(IMPR)=78.487     E(VDW )=24.025     E(CDIH)=42.880     E(NOE )=46.619     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1638.001        E(kin)=787.805       temperature=982.506    |
 | Etotal =850.196    grad(E)=65.511     E(BOND)=276.621    E(ANGL)=377.897    |
 | E(IMPR)=77.794     E(VDW )=26.035     E(CDIH)=52.160     E(NOE )=39.689     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1620.712        E(kin)=788.061       temperature=982.826    |
 | Etotal =832.651    grad(E)=64.390     E(BOND)=260.961    E(ANGL)=389.724    |
 | E(IMPR)=77.404     E(VDW )=25.989     E(CDIH)=61.804     E(NOE )=16.769     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1650.942        E(kin)=793.662       temperature=989.811    |
 | Etotal =857.280    grad(E)=66.169     E(BOND)=294.726    E(ANGL)=361.668    |
 | E(IMPR)=94.666     E(VDW )=25.087     E(CDIH)=63.657     E(NOE )=17.475     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1625.754        E(kin)=832.129       temperature=1037.785   |
 | Etotal =793.626    grad(E)=62.466     E(BOND)=223.907    E(ANGL)=383.904    |
 | E(IMPR)=79.804     E(VDW )=24.838     E(CDIH)=61.304     E(NOE )=19.868     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1640.943        E(kin)=809.507       temperature=1009.572   |
 | Etotal =831.436    grad(E)=66.251     E(BOND)=239.140    E(ANGL)=401.781    |
 | E(IMPR)=90.690     E(VDW )=24.558     E(CDIH)=58.679     E(NOE )=16.589     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1632.531        E(kin)=783.123       temperature=976.667    |
 | Etotal =849.408    grad(E)=64.864     E(BOND)=228.624    E(ANGL)=403.866    |
 | E(IMPR)=112.995    E(VDW )=21.946     E(CDIH)=65.850     E(NOE )=16.128     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1635.104        E(kin)=801.961       temperature=1000.162   |
 | Etotal =833.143    grad(E)=63.273     E(BOND)=254.444    E(ANGL)=387.310    |
 | E(IMPR)=86.003     E(VDW )=22.079     E(CDIH)=60.675     E(NOE )=22.631     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1631.668        E(kin)=829.892       temperature=1034.996   |
 | Etotal =801.776    grad(E)=67.067     E(BOND)=253.830    E(ANGL)=345.941    |
 | E(IMPR)=89.686     E(VDW )=23.476     E(CDIH)=56.616     E(NOE )=32.226     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1627.214        E(kin)=840.337       temperature=1048.022   |
 | Etotal =786.877    grad(E)=62.891     E(BOND)=258.096    E(ANGL)=348.647    |
 | E(IMPR)=78.396     E(VDW )=23.143     E(CDIH)=54.307     E(NOE )=24.288     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1656.591        E(kin)=814.718       temperature=1016.071   |
 | Etotal =841.874    grad(E)=65.422     E(BOND)=270.881    E(ANGL)=363.055    |
 | E(IMPR)=96.918     E(VDW )=20.819     E(CDIH)=58.924     E(NOE )=31.277     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1649.204        E(kin)=755.680       temperature=942.442    |
 | Etotal =893.525    grad(E)=65.792     E(BOND)=277.592    E(ANGL)=420.726    |
 | E(IMPR)=74.938     E(VDW )=18.353     E(CDIH)=74.696     E(NOE )=27.219     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1663.888        E(kin)=806.661       temperature=1006.024   |
 | Etotal =857.226    grad(E)=67.994     E(BOND)=264.905    E(ANGL)=405.689    |
 | E(IMPR)=64.879     E(VDW )=18.127     E(CDIH)=80.742     E(NOE )=22.885     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1653.047        E(kin)=780.413       temperature=973.288    |
 | Etotal =872.634    grad(E)=65.458     E(BOND)=253.254    E(ANGL)=404.618    |
 | E(IMPR)=88.995     E(VDW )=18.833     E(CDIH)=84.457     E(NOE )=22.477     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1654.797        E(kin)=779.113       temperature=971.666    |
 | Etotal =875.685    grad(E)=65.561     E(BOND)=273.196    E(ANGL)=406.504    |
 | E(IMPR)=85.532     E(VDW )=18.944     E(CDIH)=75.759     E(NOE )=15.750     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1643.436        E(kin)=818.556       temperature=1020.857   |
 | Etotal =824.880    grad(E)=65.327     E(BOND)=265.649    E(ANGL)=355.352    |
 | E(IMPR)=90.783     E(VDW )=17.011     E(CDIH)=67.197     E(NOE )=28.889     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1636.984        E(kin)=825.314       temperature=1029.286   |
 | Etotal =811.670    grad(E)=65.869     E(BOND)=256.177    E(ANGL)=368.769    |
 | E(IMPR)=83.423     E(VDW )=15.827     E(CDIH)=68.306     E(NOE )=19.167     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1639.652        E(kin)=811.395       temperature=1011.928   |
 | Etotal =828.256    grad(E)=63.166     E(BOND)=256.309    E(ANGL)=388.704    |
 | E(IMPR)=94.050     E(VDW )=15.873     E(CDIH)=56.841     E(NOE )=16.480     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1633.244        E(kin)=821.914       temperature=1025.045   |
 | Etotal =811.331    grad(E)=64.844     E(BOND)=326.141    E(ANGL)=301.102    |
 | E(IMPR)=93.303     E(VDW )=15.123     E(CDIH)=50.457     E(NOE )=25.204     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1651.990        E(kin)=823.431       temperature=1026.937   |
 | Etotal =828.560    grad(E)=64.261     E(BOND)=275.333    E(ANGL)=365.786    |
 | E(IMPR)=83.196     E(VDW )=15.893     E(CDIH)=51.124     E(NOE )=37.228     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1649.585        E(kin)=825.189       temperature=1029.130   |
 | Etotal =824.396    grad(E)=67.948     E(BOND)=274.149    E(ANGL)=387.564    |
 | E(IMPR)=81.869     E(VDW )=15.539     E(CDIH)=51.471     E(NOE )=13.805     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1642.437        E(kin)=809.122       temperature=1009.092   |
 | Etotal =833.315    grad(E)=66.887     E(BOND)=265.562    E(ANGL)=386.636    |
 | E(IMPR)=96.698     E(VDW )=14.770     E(CDIH)=54.452     E(NOE )=15.196     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1642.327        E(kin)=773.173       temperature=964.259    |
 | Etotal =869.154    grad(E)=69.369     E(BOND)=307.955    E(ANGL)=372.103    |
 | E(IMPR)=82.038     E(VDW )=13.873     E(CDIH)=68.878     E(NOE )=24.306     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1640.982        E(kin)=762.393       temperature=950.814    |
 | Etotal =878.590    grad(E)=67.775     E(BOND)=304.885    E(ANGL)=398.874    |
 | E(IMPR)=73.563     E(VDW )=14.254     E(CDIH)=70.430     E(NOE )=16.584     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1627.871        E(kin)=780.763       temperature=973.724    |
 | Etotal =847.109    grad(E)=68.928     E(BOND)=289.802    E(ANGL)=388.348    |
 | E(IMPR)=78.460     E(VDW )=14.139     E(CDIH)=64.616     E(NOE )=11.744     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1628.970        E(kin)=831.468       temperature=1036.961   |
 | Etotal =797.502    grad(E)=65.429     E(BOND)=232.933    E(ANGL)=405.897    |
 | E(IMPR)=67.090     E(VDW )=14.308     E(CDIH)=56.444     E(NOE )=20.830     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1616.216        E(kin)=799.766       temperature=997.425    |
 | Etotal =816.450    grad(E)=68.764     E(BOND)=301.348    E(ANGL)=362.076    |
 | E(IMPR)=58.432     E(VDW )=16.993     E(CDIH)=59.607     E(NOE )=17.994     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1624.526        E(kin)=811.519       temperature=1012.082   |
 | Etotal =813.007    grad(E)=66.089     E(BOND)=265.218    E(ANGL)=382.456    |
 | E(IMPR)=71.918     E(VDW )=17.165     E(CDIH)=61.982     E(NOE )=14.268     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1641.658        E(kin)=817.694       temperature=1019.783   |
 | Etotal =823.964    grad(E)=66.936     E(BOND)=253.276    E(ANGL)=392.554    |
 | E(IMPR)=85.237     E(VDW )=17.063     E(CDIH)=56.164     E(NOE )=19.669     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1635.122        E(kin)=768.395       temperature=958.300    |
 | Etotal =866.726    grad(E)=69.105     E(BOND)=285.926    E(ANGL)=404.130    |
 | E(IMPR)=92.019     E(VDW )=17.212     E(CDIH)=49.336     E(NOE )=18.104     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1666.594        E(kin)=788.032       temperature=982.790    |
 | Etotal =878.562    grad(E)=67.184     E(BOND)=284.269    E(ANGL)=395.284    |
 | E(IMPR)=98.980     E(VDW )=16.818     E(CDIH)=43.788     E(NOE )=39.424     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1657.654        E(kin)=808.299       temperature=1008.066   |
 | Etotal =849.355    grad(E)=67.541     E(BOND)=302.522    E(ANGL)=366.053    |
 | E(IMPR)=86.701     E(VDW )=17.948     E(CDIH)=48.635     E(NOE )=27.496     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1662.856        E(kin)=820.910       temperature=1023.794   |
 | Etotal =841.945    grad(E)=66.889     E(BOND)=274.345    E(ANGL)=397.981    |
 | E(IMPR)=72.752     E(VDW )=18.575     E(CDIH)=56.227     E(NOE )=22.065     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1625.441        E(kin)=841.598       temperature=1049.595   |
 | Etotal =783.843    grad(E)=65.733     E(BOND)=287.294    E(ANGL)=346.967    |
 | E(IMPR)=63.714     E(VDW )=18.578     E(CDIH)=45.593     E(NOE )=21.697     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1596.753        E(kin)=860.136       temperature=1072.714   |
 | Etotal =736.617    grad(E)=60.607     E(BOND)=215.205    E(ANGL)=355.688    |
 | E(IMPR)=74.055     E(VDW )=18.223     E(CDIH)=44.480     E(NOE )=28.966     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1626.519        E(kin)=782.084       temperature=975.372    |
 | Etotal =844.435    grad(E)=67.380     E(BOND)=290.539    E(ANGL)=384.803    |
 | E(IMPR)=79.537     E(VDW )=17.793     E(CDIH)=55.188     E(NOE )=16.575     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1631.737        E(kin)=832.427       temperature=1038.157   |
 | Etotal =799.310    grad(E)=65.628     E(BOND)=265.022    E(ANGL)=382.009    |
 | E(IMPR)=65.918     E(VDW )=17.869     E(CDIH)=50.990     E(NOE )=17.502     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1607.630        E(kin)=807.838       temperature=1007.491   |
 | Etotal =799.792    grad(E)=66.539     E(BOND)=268.690    E(ANGL)=371.184    |
 | E(IMPR)=84.842     E(VDW )=17.542     E(CDIH)=42.765     E(NOE )=14.769     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1631.649        E(kin)=789.969       temperature=985.206    |
 | Etotal =841.679    grad(E)=69.450     E(BOND)=286.838    E(ANGL)=381.140    |
 | E(IMPR)=95.668     E(VDW )=17.221     E(CDIH)=40.026     E(NOE )=20.786     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1635.711        E(kin)=810.788       temperature=1011.169   |
 | Etotal =824.924    grad(E)=66.794     E(BOND)=276.281    E(ANGL)=383.239    |
 | E(IMPR)=87.896     E(VDW )=16.683     E(CDIH)=45.612     E(NOE )=15.214     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1616.757        E(kin)=780.150       temperature=972.960    |
 | Etotal =836.607    grad(E)=68.735     E(BOND)=280.901    E(ANGL)=397.898    |
 | E(IMPR)=79.869     E(VDW )=16.561     E(CDIH)=38.443     E(NOE )=22.936     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1606.525        E(kin)=856.083       temperature=1067.660   |
 | Etotal =750.442    grad(E)=66.015     E(BOND)=240.182    E(ANGL)=353.138    |
 | E(IMPR)=70.081     E(VDW )=16.149     E(CDIH)=47.038     E(NOE )=23.853     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1610.584        E(kin)=785.458       temperature=979.580    |
 | Etotal =825.126    grad(E)=67.351     E(BOND)=281.926    E(ANGL)=391.917    |
 | E(IMPR)=68.581     E(VDW )=16.046     E(CDIH)=42.355     E(NOE )=24.301     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1646.884        E(kin)=827.818       temperature=1032.408   |
 | Etotal =819.066    grad(E)=67.427     E(BOND)=299.824    E(ANGL)=363.275    |
 | E(IMPR)=65.531     E(VDW )=15.701     E(CDIH)=46.849     E(NOE )=27.886     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1618.532        E(kin)=822.441       temperature=1025.703   |
 | Etotal =796.091    grad(E)=66.589     E(BOND)=238.029    E(ANGL)=401.946    |
 | E(IMPR)=74.017     E(VDW )=15.854     E(CDIH)=47.749     E(NOE )=18.495     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1627.016        E(kin)=824.293       temperature=1028.013   |
 | Etotal =802.723    grad(E)=68.150     E(BOND)=291.423    E(ANGL)=352.907    |
 | E(IMPR)=76.058     E(VDW )=16.645     E(CDIH)=48.669     E(NOE )=17.022     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1616.613        E(kin)=813.674       temperature=1014.769   |
 | Etotal =802.939    grad(E)=67.505     E(BOND)=280.171    E(ANGL)=366.891    |
 | E(IMPR)=81.396     E(VDW )=17.288     E(CDIH)=41.498     E(NOE )=15.694     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1609.817        E(kin)=814.589       temperature=1015.911   |
 | Etotal =795.228    grad(E)=67.949     E(BOND)=309.143    E(ANGL)=336.476    |
 | E(IMPR)=71.467     E(VDW )=18.696     E(CDIH)=49.591     E(NOE )=9.855      |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1598.100        E(kin)=797.942       temperature=995.149    |
 | Etotal =800.158    grad(E)=67.353     E(BOND)=303.113    E(ANGL)=349.326    |
 | E(IMPR)=66.042     E(VDW )=17.525     E(CDIH)=50.644     E(NOE )=13.508     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1610.355        E(kin)=754.474       temperature=940.938    |
 | Etotal =855.881    grad(E)=71.243     E(BOND)=304.447    E(ANGL)=389.712    |
 | E(IMPR)=75.954     E(VDW )=16.712     E(CDIH)=56.522     E(NOE )=12.534     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1612.974        E(kin)=783.153       temperature=976.706    |
 | Etotal =829.821    grad(E)=70.865     E(BOND)=297.774    E(ANGL)=383.808    |
 | E(IMPR)=58.603     E(VDW )=16.412     E(CDIH)=51.424     E(NOE )=21.800     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1630.495        E(kin)=819.761       temperature=1022.361   |
 | Etotal =810.734    grad(E)=67.753     E(BOND)=270.426    E(ANGL)=370.756    |
 | E(IMPR)=79.452     E(VDW )=15.827     E(CDIH)=49.121     E(NOE )=25.152     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1599.515        E(kin)=805.004       temperature=1003.956   |
 | Etotal =794.511    grad(E)=68.160     E(BOND)=279.307    E(ANGL)=366.088    |
 | E(IMPR)=60.745     E(VDW )=16.677     E(CDIH)=45.456     E(NOE )=26.238     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1617.673        E(kin)=802.976       temperature=1001.427   |
 | Etotal =814.697    grad(E)=67.890     E(BOND)=277.394    E(ANGL)=385.218    |
 | E(IMPR)=69.451     E(VDW )=16.575     E(CDIH)=42.920     E(NOE )=23.140     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1620.067        E(kin)=792.131       temperature=987.902    |
 | Etotal =827.936    grad(E)=71.533     E(BOND)=291.901    E(ANGL)=374.452    |
 | E(IMPR)=78.507     E(VDW )=16.313     E(CDIH)=44.015     E(NOE )=22.749     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1618.235        E(kin)=746.164       temperature=930.575    |
 | Etotal =872.071    grad(E)=72.447     E(BOND)=306.001    E(ANGL)=397.542    |
 | E(IMPR)=72.145     E(VDW )=17.849     E(CDIH)=45.256     E(NOE )=33.277     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1619.446        E(kin)=786.202       temperature=980.507    |
 | Etotal =833.244    grad(E)=69.762     E(BOND)=274.994    E(ANGL)=392.828    |
 | E(IMPR)=77.171     E(VDW )=18.080     E(CDIH)=44.873     E(NOE )=25.298     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1600.138        E(kin)=806.769       temperature=1006.157   |
 | Etotal =793.369    grad(E)=67.514     E(BOND)=292.103    E(ANGL)=346.329    |
 | E(IMPR)=79.170     E(VDW )=18.743     E(CDIH)=41.820     E(NOE )=15.204     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1601.033        E(kin)=805.629       temperature=1004.736   |
 | Etotal =795.403    grad(E)=69.408     E(BOND)=303.897    E(ANGL)=338.838    |
 | E(IMPR)=76.780     E(VDW )=19.927     E(CDIH)=40.450     E(NOE )=15.510     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1592.930        E(kin)=787.410       temperature=982.014    |
 | Etotal =805.520    grad(E)=70.920     E(BOND)=309.069    E(ANGL)=347.073    |
 | E(IMPR)=72.809     E(VDW )=19.746     E(CDIH)=33.594     E(NOE )=23.230     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1620.297        E(kin)=778.966       temperature=971.483    |
 | Etotal =841.331    grad(E)=71.401     E(BOND)=300.273    E(ANGL)=409.980    |
 | E(IMPR)=62.965     E(VDW )=23.123     E(CDIH)=34.926     E(NOE )=10.065     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1599.008        E(kin)=806.723       temperature=1006.100   |
 | Etotal =792.285    grad(E)=65.124     E(BOND)=263.015    E(ANGL)=364.022    |
 | E(IMPR)=85.592     E(VDW )=26.875     E(CDIH)=33.326     E(NOE )=19.455     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1642.749        E(kin)=805.177       temperature=1004.172   |
 | Etotal =837.572    grad(E)=68.850     E(BOND)=276.757    E(ANGL)=394.959    |
 | E(IMPR)=79.840     E(VDW )=27.721     E(CDIH)=35.844     E(NOE )=22.451     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1626.815        E(kin)=813.875       temperature=1015.019   |
 | Etotal =812.940    grad(E)=65.411     E(BOND)=273.645    E(ANGL)=384.778    |
 | E(IMPR)=69.716     E(VDW )=28.428     E(CDIH)=37.585     E(NOE )=18.789     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1627.003        E(kin)=849.257       temperature=1059.147   |
 | Etotal =777.746    grad(E)=65.547     E(BOND)=247.962    E(ANGL)=357.360    |
 | E(IMPR)=90.653     E(VDW )=27.661     E(CDIH)=33.663     E(NOE )=20.446     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1630.069        E(kin)=796.658       temperature=993.548    |
 | Etotal =833.411    grad(E)=70.781     E(BOND)=294.310    E(ANGL)=374.471    |
 | E(IMPR)=82.724     E(VDW )=25.824     E(CDIH)=33.815     E(NOE )=22.266     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1619.600        E(kin)=830.731       temperature=1036.042   |
 | Etotal =788.868    grad(E)=67.849     E(BOND)=256.570    E(ANGL)=376.087    |
 | E(IMPR)=71.925     E(VDW )=25.424     E(CDIH)=32.102     E(NOE )=26.759     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1629.100        E(kin)=824.989       temperature=1028.881   |
 | Etotal =804.110    grad(E)=68.266     E(BOND)=260.790    E(ANGL)=379.168    |
 | E(IMPR)=87.529     E(VDW )=25.091     E(CDIH)=36.033     E(NOE )=15.499     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1628.900        E(kin)=801.787       temperature=999.945    |
 | Etotal =827.113    grad(E)=71.017     E(BOND)=294.762    E(ANGL)=365.600    |
 | E(IMPR)=80.750     E(VDW )=25.747     E(CDIH)=39.516     E(NOE )=20.737     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1625.240        E(kin)=802.393       temperature=1000.701   |
 | Etotal =822.847    grad(E)=67.201     E(BOND)=275.101    E(ANGL)=375.192    |
 | E(IMPR)=81.075     E(VDW )=27.739     E(CDIH)=41.423     E(NOE )=22.316     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1644.497        E(kin)=783.262       temperature=976.841    |
 | Etotal =861.235    grad(E)=73.048     E(BOND)=319.976    E(ANGL)=373.169    |
 | E(IMPR)=77.643     E(VDW )=28.027     E(CDIH)=41.802     E(NOE )=20.618     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1649.611        E(kin)=824.517       temperature=1028.292   |
 | Etotal =825.094    grad(E)=70.814     E(BOND)=298.112    E(ANGL)=369.418    |
 | E(IMPR)=72.195     E(VDW )=28.471     E(CDIH)=35.955     E(NOE )=20.943     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1642.978        E(kin)=813.055       temperature=1013.997   |
 | Etotal =829.923    grad(E)=69.425     E(BOND)=281.053    E(ANGL)=365.845    |
 | E(IMPR)=89.155     E(VDW )=29.073     E(CDIH)=42.295     E(NOE )=22.502     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1660.616        E(kin)=820.585       temperature=1023.388   |
 | Etotal =840.032    grad(E)=70.424     E(BOND)=292.949    E(ANGL)=352.810    |
 | E(IMPR)=102.158    E(VDW )=30.359     E(CDIH)=49.654     E(NOE )=12.102     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1635.589        E(kin)=793.661       temperature=989.810    |
 | Etotal =841.928    grad(E)=69.760     E(BOND)=311.261    E(ANGL)=371.539    |
 | E(IMPR)=74.772     E(VDW )=32.131     E(CDIH)=41.846     E(NOE )=10.380     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1613.877        E(kin)=827.153       temperature=1031.580   |
 | Etotal =786.723    grad(E)=65.944     E(BOND)=268.521    E(ANGL)=358.329    |
 | E(IMPR)=77.220     E(VDW )=31.162     E(CDIH)=36.472     E(NOE )=15.020     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1630.516        E(kin)=816.844       temperature=1018.723   |
 | Etotal =813.672    grad(E)=70.900     E(BOND)=289.131    E(ANGL)=369.745    |
 | E(IMPR)=77.536     E(VDW )=31.093     E(CDIH)=37.703     E(NOE )=8.464      |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1610.040        E(kin)=842.046       temperature=1050.154   |
 | Etotal =767.994    grad(E)=66.773     E(BOND)=324.292    E(ANGL)=291.325    |
 | E(IMPR)=64.683     E(VDW )=33.989     E(CDIH)=37.191     E(NOE )=16.514     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1609.478        E(kin)=780.588       temperature=973.506    |
 | Etotal =828.890    grad(E)=69.960     E(BOND)=302.373    E(ANGL)=361.344    |
 | E(IMPR)=64.835     E(VDW )=36.418     E(CDIH)=46.125     E(NOE )=17.795     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1623.980        E(kin)=797.821       temperature=994.999    |
 | Etotal =826.158    grad(E)=67.227     E(BOND)=249.990    E(ANGL)=394.951    |
 | E(IMPR)=78.644     E(VDW )=36.514     E(CDIH)=45.247     E(NOE )=20.813     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1610.671        E(kin)=820.702       temperature=1023.534   |
 | Etotal =789.969    grad(E)=66.697     E(BOND)=282.341    E(ANGL)=361.623    |
 | E(IMPR)=59.628     E(VDW )=35.812     E(CDIH)=32.653     E(NOE )=17.911     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1620.691        E(kin)=810.963       temperature=1011.388   |
 | Etotal =809.728    grad(E)=67.485     E(BOND)=264.795    E(ANGL)=406.405    |
 | E(IMPR)=62.381     E(VDW )=32.168     E(CDIH)=30.326     E(NOE )=13.653     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1617.819        E(kin)=801.327       temperature=999.370    |
 | Etotal =816.493    grad(E)=66.610     E(BOND)=258.061    E(ANGL)=362.072    |
 | E(IMPR)=103.231    E(VDW )=32.108     E(CDIH)=38.885     E(NOE )=22.136     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1619.975        E(kin)=812.597       temperature=1013.426   |
 | Etotal =807.378    grad(E)=67.791     E(BOND)=268.834    E(ANGL)=381.141    |
 | E(IMPR)=76.212     E(VDW )=31.499     E(CDIH)=33.693     E(NOE )=16.000     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1616.268        E(kin)=808.926       temperature=1008.848   |
 | Etotal =807.342    grad(E)=66.316     E(BOND)=260.492    E(ANGL)=386.186    |
 | E(IMPR)=82.230     E(VDW )=29.567     E(CDIH)=31.241     E(NOE )=17.625     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1657.330        E(kin)=765.460       temperature=954.639    |
 | Etotal =891.871    grad(E)=71.197     E(BOND)=290.277    E(ANGL)=452.152    |
 | E(IMPR)=72.788     E(VDW )=28.669     E(CDIH)=33.933     E(NOE )=14.052     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1623.256        E(kin)=834.832       temperature=1041.156   |
 | Etotal =788.424    grad(E)=67.240     E(BOND)=280.362    E(ANGL)=355.428    |
 | E(IMPR)=77.749     E(VDW )=27.375     E(CDIH)=31.838     E(NOE )=15.671     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1628.847        E(kin)=812.569       temperature=1013.391   |
 | Etotal =816.278    grad(E)=69.059     E(BOND)=274.255    E(ANGL)=399.782    |
 | E(IMPR)=52.156     E(VDW )=25.411     E(CDIH)=36.275     E(NOE )=28.399     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1622.458        E(kin)=774.713       temperature=966.180    |
 | Etotal =847.745    grad(E)=70.848     E(BOND)=294.669    E(ANGL)=412.198    |
 | E(IMPR)=62.151     E(VDW )=22.860     E(CDIH)=30.993     E(NOE )=24.874     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1604.224        E(kin)=794.359       temperature=990.680    |
 | Etotal =809.865    grad(E)=69.275     E(BOND)=280.698    E(ANGL)=378.814    |
 | E(IMPR)=69.985     E(VDW )=19.411     E(CDIH)=29.009     E(NOE )=31.948     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1607.715        E(kin)=818.313       temperature=1020.555   |
 | Etotal =789.401    grad(E)=65.783     E(BOND)=289.720    E(ANGL)=348.343    |
 | E(IMPR)=76.658     E(VDW )=16.756     E(CDIH)=30.379     E(NOE )=27.546     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1605.819        E(kin)=827.983       temperature=1032.614   |
 | Etotal =777.837    grad(E)=66.755     E(BOND)=257.038    E(ANGL)=360.568    |
 | E(IMPR)=82.217     E(VDW )=15.947     E(CDIH)=41.125     E(NOE )=20.942     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1619.650        E(kin)=804.642       temperature=1003.504   |
 | Etotal =815.009    grad(E)=69.317     E(BOND)=289.939    E(ANGL)=381.921    |
 | E(IMPR)=71.648     E(VDW )=16.973     E(CDIH)=49.800     E(NOE )=4.727      |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1610.460        E(kin)=747.780       temperature=932.590    |
 | Etotal =862.680    grad(E)=72.666     E(BOND)=314.417    E(ANGL)=389.553    |
 | E(IMPR)=79.528     E(VDW )=17.562     E(CDIH)=49.308     E(NOE )=12.312     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1609.871        E(kin)=799.867       temperature=997.550    |
 | Etotal =810.005    grad(E)=65.971     E(BOND)=289.529    E(ANGL)=345.738    |
 | E(IMPR)=87.499     E(VDW )=17.609     E(CDIH)=46.851     E(NOE )=22.779     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1619.502        E(kin)=813.748       temperature=1014.862   |
 | Etotal =805.754    grad(E)=70.490     E(BOND)=277.409    E(ANGL)=370.567    |
 | E(IMPR)=79.282     E(VDW )=18.898     E(CDIH)=38.097     E(NOE )=21.500     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1611.726        E(kin)=847.548       temperature=1057.015   |
 | Etotal =764.178    grad(E)=68.148     E(BOND)=268.150    E(ANGL)=359.660    |
 | E(IMPR)=56.809     E(VDW )=20.411     E(CDIH)=48.594     E(NOE )=10.554     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1598.961        E(kin)=822.705       temperature=1026.033   |
 | Etotal =776.256    grad(E)=67.894     E(BOND)=267.804    E(ANGL)=332.909    |
 | E(IMPR)=94.245     E(VDW )=20.637     E(CDIH)=44.653     E(NOE )=16.008     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1603.439        E(kin)=769.766       temperature=960.009    |
 | Etotal =833.674    grad(E)=71.139     E(BOND)=294.987    E(ANGL)=387.156    |
 | E(IMPR)=74.875     E(VDW )=20.592     E(CDIH)=38.385     E(NOE )=17.679     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1598.918        E(kin)=804.522       temperature=1003.355   |
 | Etotal =794.396    grad(E)=71.394     E(BOND)=310.710    E(ANGL)=340.955    |
 | E(IMPR)=82.761     E(VDW )=18.597     E(CDIH)=25.974     E(NOE )=15.399     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1609.744        E(kin)=796.399       temperature=993.225    |
 | Etotal =813.345    grad(E)=69.766     E(BOND)=308.079    E(ANGL)=360.326    |
 | E(IMPR)=74.739     E(VDW )=16.779     E(CDIH)=31.311     E(NOE )=22.111     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1579.993        E(kin)=822.781       temperature=1026.127   |
 | Etotal =757.212    grad(E)=68.415     E(BOND)=297.959    E(ANGL)=321.098    |
 | E(IMPR)=69.927     E(VDW )=16.279     E(CDIH)=36.429     E(NOE )=15.520     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1603.997        E(kin)=772.910       temperature=963.930    |
 | Etotal =831.088    grad(E)=69.826     E(BOND)=322.799    E(ANGL)=345.763    |
 | E(IMPR)=86.661     E(VDW )=14.688     E(CDIH)=40.105     E(NOE )=21.072     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1607.595        E(kin)=772.537       temperature=963.466    |
 | Etotal =835.058    grad(E)=70.555     E(BOND)=324.499    E(ANGL)=366.365    |
 | E(IMPR)=80.364     E(VDW )=14.723     E(CDIH)=29.397     E(NOE )=19.710     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1598.182        E(kin)=793.500       temperature=989.609    |
 | Etotal =804.682    grad(E)=71.525     E(BOND)=285.795    E(ANGL)=370.286    |
 | E(IMPR)=78.222     E(VDW )=13.972     E(CDIH)=27.608     E(NOE )=28.800     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1575.801        E(kin)=755.863       temperature=942.670    |
 | Etotal =819.939    grad(E)=67.308     E(BOND)=277.138    E(ANGL)=388.434    |
 | E(IMPR)=85.640     E(VDW )=13.805     E(CDIH)=29.077     E(NOE )=25.845     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1604.870        E(kin)=853.995       temperature=1065.055   |
 | Etotal =750.876    grad(E)=67.249     E(BOND)=260.953    E(ANGL)=357.065    |
 | E(IMPR)=73.867     E(VDW )=13.804     E(CDIH)=21.990     E(NOE )=23.197     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1578.074        E(kin)=799.699       temperature=997.340    |
 | Etotal =778.375    grad(E)=68.477     E(BOND)=286.782    E(ANGL)=357.800    |
 | E(IMPR)=67.889     E(VDW )=13.667     E(CDIH)=26.104     E(NOE )=26.133     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1626.770        E(kin)=813.573       temperature=1014.643   |
 | Etotal =813.197    grad(E)=71.021     E(BOND)=311.313    E(ANGL)=353.856    |
 | E(IMPR)=76.728     E(VDW )=14.482     E(CDIH)=41.829     E(NOE )=14.989     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1588.823        E(kin)=834.355       temperature=1040.561   |
 | Etotal =754.468    grad(E)=67.524     E(BOND)=283.281    E(ANGL)=348.710    |
 | E(IMPR)=64.085     E(VDW )=14.730     E(CDIH)=26.982     E(NOE )=16.679     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1612.943        E(kin)=811.827       temperature=1012.465   |
 | Etotal =801.116    grad(E)=67.078     E(BOND)=304.917    E(ANGL)=332.947    |
 | E(IMPR)=92.321     E(VDW )=15.195     E(CDIH)=24.435     E(NOE )=31.302     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1583.780        E(kin)=808.973       temperature=1008.906   |
 | Etotal =774.807    grad(E)=67.957     E(BOND)=288.829    E(ANGL)=359.532    |
 | E(IMPR)=64.379     E(VDW )=17.167     E(CDIH)=22.638     E(NOE )=22.261     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1572.003        E(kin)=809.246       temperature=1009.247   |
 | Etotal =762.757    grad(E)=68.013     E(BOND)=285.613    E(ANGL)=342.799    |
 | E(IMPR)=79.661     E(VDW )=17.366     E(CDIH)=20.634     E(NOE )=16.683     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1601.305        E(kin)=789.757       temperature=984.941    |
 | Etotal =811.548    grad(E)=69.960     E(BOND)=290.125    E(ANGL)=368.761    |
 | E(IMPR)=76.082     E(VDW )=18.040     E(CDIH)=29.073     E(NOE )=29.467     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1588.635        E(kin)=782.877       temperature=976.361    |
 | Etotal =805.758    grad(E)=70.067     E(BOND)=293.556    E(ANGL)=381.423    |
 | E(IMPR)=63.178     E(VDW )=18.309     E(CDIH)=26.754     E(NOE )=22.539     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1599.704        E(kin)=811.745       temperature=1012.364   |
 | Etotal =787.959    grad(E)=68.282     E(BOND)=309.819    E(ANGL)=342.138    |
 | E(IMPR)=72.779     E(VDW )=16.762     E(CDIH)=32.644     E(NOE )=13.816     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1591.003        E(kin)=791.468       temperature=987.075    |
 | Etotal =799.534    grad(E)=67.353     E(BOND)=289.554    E(ANGL)=365.188    |
 | E(IMPR)=76.274     E(VDW )=16.800     E(CDIH)=29.246     E(NOE )=22.473     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1586.546        E(kin)=778.074       temperature=970.370    |
 | Etotal =808.472    grad(E)=67.992     E(BOND)=279.436    E(ANGL)=376.535    |
 | E(IMPR)=90.309     E(VDW )=16.605     E(CDIH)=27.778     E(NOE )=17.809     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1587.427        E(kin)=828.241       temperature=1032.936   |
 | Etotal =759.186    grad(E)=64.740     E(BOND)=264.791    E(ANGL)=349.612    |
 | E(IMPR)=69.773     E(VDW )=14.607     E(CDIH)=31.277     E(NOE )=29.125     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1612.250        E(kin)=847.489       temperature=1056.941   |
 | Etotal =764.762    grad(E)=65.891     E(BOND)=269.271    E(ANGL)=352.073    |
 | E(IMPR)=67.218     E(VDW )=14.690     E(CDIH)=43.755     E(NOE )=17.755     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1600.669        E(kin)=792.810       temperature=988.749    |
 | Etotal =807.859    grad(E)=67.517     E(BOND)=290.106    E(ANGL)=349.949    |
 | E(IMPR)=87.884     E(VDW )=15.867     E(CDIH)=41.363     E(NOE )=22.690     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1599.807        E(kin)=803.799       temperature=1002.454   |
 | Etotal =796.008    grad(E)=68.295     E(BOND)=310.399    E(ANGL)=335.167    |
 | E(IMPR)=76.540     E(VDW )=16.336     E(CDIH)=38.940     E(NOE )=18.626     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1607.448        E(kin)=826.021       temperature=1030.168   |
 | Etotal =781.427    grad(E)=66.276     E(BOND)=237.989    E(ANGL)=404.360    |
 | E(IMPR)=68.324     E(VDW )=17.811     E(CDIH)=42.897     E(NOE )=10.046     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1629.306        E(kin)=810.798       temperature=1011.182   |
 | Etotal =818.508    grad(E)=68.643     E(BOND)=284.869    E(ANGL)=379.955    |
 | E(IMPR)=83.951     E(VDW )=19.373     E(CDIH)=38.101     E(NOE )=12.259     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1608.615        E(kin)=845.531       temperature=1054.500   |
 | Etotal =763.084    grad(E)=66.747     E(BOND)=266.116    E(ANGL)=352.840    |
 | E(IMPR)=77.469     E(VDW )=19.187     E(CDIH)=35.298     E(NOE )=12.174     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1616.480        E(kin)=792.927       temperature=988.895    |
 | Etotal =823.552    grad(E)=67.749     E(BOND)=291.555    E(ANGL)=379.075    |
 | E(IMPR)=85.571     E(VDW )=17.960     E(CDIH)=37.198     E(NOE )=12.193     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1596.726        E(kin)=777.711       temperature=969.919    |
 | Etotal =819.015    grad(E)=69.508     E(BOND)=259.377    E(ANGL)=416.864    |
 | E(IMPR)=83.248     E(VDW )=18.470     E(CDIH)=32.177     E(NOE )=8.880      |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1623.888        E(kin)=824.170       temperature=1027.859   |
 | Etotal =799.718    grad(E)=69.308     E(BOND)=276.934    E(ANGL)=382.567    |
 | E(IMPR)=67.398     E(VDW )=17.743     E(CDIH)=33.987     E(NOE )=21.088     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1608.307        E(kin)=842.160       temperature=1050.295   |
 | Etotal =766.148    grad(E)=66.169     E(BOND)=272.662    E(ANGL)=352.749    |
 | E(IMPR)=81.792     E(VDW )=18.818     E(CDIH)=26.420     E(NOE )=13.707     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1601.929        E(kin)=810.995       temperature=1011.428   |
 | Etotal =790.934    grad(E)=67.425     E(BOND)=283.269    E(ANGL)=353.975    |
 | E(IMPR)=83.956     E(VDW )=18.519     E(CDIH)=30.143     E(NOE )=21.072     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1588.565        E(kin)=806.992       temperature=1006.435   |
 | Etotal =781.573    grad(E)=66.876     E(BOND)=264.627    E(ANGL)=371.585    |
 | E(IMPR)=66.338     E(VDW )=17.490     E(CDIH)=49.541     E(NOE )=11.991     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1623.029        E(kin)=821.953       temperature=1025.095   |
 | Etotal =801.075    grad(E)=67.667     E(BOND)=275.781    E(ANGL)=382.513    |
 | E(IMPR)=60.127     E(VDW )=18.694     E(CDIH)=46.793     E(NOE )=17.167     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1632.464        E(kin)=849.804       temperature=1059.828   |
 | Etotal =782.661    grad(E)=69.050     E(BOND)=295.306    E(ANGL)=338.479    |
 | E(IMPR)=57.359     E(VDW )=18.974     E(CDIH)=40.620     E(NOE )=31.923     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1600.211        E(kin)=784.997       temperature=979.005    |
 | Etotal =815.213    grad(E)=71.489     E(BOND)=278.667    E(ANGL)=369.879    |
 | E(IMPR)=97.344     E(VDW )=19.140     E(CDIH)=35.433     E(NOE )=14.750     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1614.281        E(kin)=771.387       temperature=962.031    |
 | Etotal =842.894    grad(E)=69.559     E(BOND)=269.782    E(ANGL)=408.808    |
 | E(IMPR)=89.901     E(VDW )=20.342     E(CDIH)=34.319     E(NOE )=19.742     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2887.295        E(kin)=820.495       temperature=1023.276   |
 | Etotal =2066.799   grad(E)=162.127    E(BOND)=298.857    E(ANGL)=921.706    |
 | E(IMPR)=784.653    E(VDW )=20.796     E(CDIH)=28.575     E(NOE )=12.213     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1820.254        E(kin)=909.431       temperature=1134.193   |
 | Etotal =910.823    grad(E)=105.063    E(BOND)=303.221    E(ANGL)=375.145    |
 | E(IMPR)=139.753    E(VDW )=17.703     E(CDIH)=37.152     E(NOE )=37.849     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1755.586        E(kin)=799.483       temperature=997.071    |
 | Etotal =956.103    grad(E)=100.872    E(BOND)=321.358    E(ANGL)=401.693    |
 | E(IMPR)=144.072    E(VDW )=17.544     E(CDIH)=39.537     E(NOE )=31.899     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1680.312        E(kin)=760.135       temperature=947.998    |
 | Etotal =920.178    grad(E)=98.188     E(BOND)=326.094    E(ANGL)=390.232    |
 | E(IMPR)=136.353    E(VDW )=18.270     E(CDIH)=32.862     E(NOE )=16.366     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1718.014        E(kin)=805.320       temperature=1004.351   |
 | Etotal =912.694    grad(E)=101.211    E(BOND)=296.647    E(ANGL)=378.038    |
 | E(IMPR)=157.562    E(VDW )=19.449     E(CDIH)=41.719     E(NOE )=19.279     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1723.375        E(kin)=819.349       temperature=1021.847   |
 | Etotal =904.026    grad(E)=100.708    E(BOND)=271.781    E(ANGL)=400.121    |
 | E(IMPR)=147.489    E(VDW )=18.955     E(CDIH)=40.067     E(NOE )=25.612     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1765.402        E(kin)=821.238       temperature=1024.202   |
 | Etotal =944.164    grad(E)=105.975    E(BOND)=257.776    E(ANGL)=444.071    |
 | E(IMPR)=151.185    E(VDW )=19.165     E(CDIH)=54.284     E(NOE )=17.684     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1726.658        E(kin)=792.867       temperature=988.820    |
 | Etotal =933.791    grad(E)=101.587    E(BOND)=266.961    E(ANGL)=435.592    |
 | E(IMPR)=148.162    E(VDW )=19.074     E(CDIH)=48.426     E(NOE )=15.577     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1731.694        E(kin)=800.973       temperature=998.929    |
 | Etotal =930.722    grad(E)=102.347    E(BOND)=261.140    E(ANGL)=449.900    |
 | E(IMPR)=137.320    E(VDW )=18.600     E(CDIH)=41.658     E(NOE )=22.103     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1685.589        E(kin)=759.426       temperature=947.115    |
 | Etotal =926.162    grad(E)=94.937     E(BOND)=261.771    E(ANGL)=425.432    |
 | E(IMPR)=150.369    E(VDW )=17.028     E(CDIH)=51.247     E(NOE )=20.315     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1725.145        E(kin)=800.387       temperature=998.199    |
 | Etotal =924.757    grad(E)=99.067     E(BOND)=309.952    E(ANGL)=380.540    |
 | E(IMPR)=147.303    E(VDW )=15.486     E(CDIH)=44.424     E(NOE )=27.052     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1721.713        E(kin)=754.933       temperature=941.510    |
 | Etotal =966.781    grad(E)=100.561    E(BOND)=354.898    E(ANGL)=361.380    |
 | E(IMPR)=158.405    E(VDW )=14.085     E(CDIH)=53.350     E(NOE )=24.662     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1743.079        E(kin)=783.242       temperature=976.816    |
 | Etotal =959.837    grad(E)=101.850    E(BOND)=285.622    E(ANGL)=424.518    |
 | E(IMPR)=153.311    E(VDW )=13.993     E(CDIH)=56.325     E(NOE )=26.068     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1748.204        E(kin)=829.602       temperature=1034.634   |
 | Etotal =918.602    grad(E)=97.781     E(BOND)=292.778    E(ANGL)=395.522    |
 | E(IMPR)=146.970    E(VDW )=13.306     E(CDIH)=44.210     E(NOE )=25.816     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1719.763        E(kin)=817.861       temperature=1019.990   |
 | Etotal =901.903    grad(E)=95.840     E(BOND)=302.734    E(ANGL)=414.445    |
 | E(IMPR)=116.502    E(VDW )=14.047     E(CDIH)=35.885     E(NOE )=18.290     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1702.417        E(kin)=752.183       temperature=938.080    |
 | Etotal =950.234    grad(E)=106.180    E(BOND)=270.128    E(ANGL)=467.453    |
 | E(IMPR)=150.360    E(VDW )=15.193     E(CDIH)=34.629     E(NOE )=12.473     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1666.311        E(kin)=871.326       temperature=1086.670   |
 | Etotal =794.984    grad(E)=90.319     E(BOND)=295.189    E(ANGL)=343.319    |
 | E(IMPR)=90.123     E(VDW )=14.638     E(CDIH)=31.538     E(NOE )=20.177     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1674.937        E(kin)=777.046       temperature=969.089    |
 | Etotal =897.891    grad(E)=97.792     E(BOND)=304.813    E(ANGL)=392.213    |
 | E(IMPR)=120.721    E(VDW )=16.562     E(CDIH)=40.194     E(NOE )=23.388     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1693.125        E(kin)=818.561       temperature=1020.864   |
 | Etotal =874.564    grad(E)=93.533     E(BOND)=311.723    E(ANGL)=377.354    |
 | E(IMPR)=113.645    E(VDW )=18.721     E(CDIH)=39.581     E(NOE )=13.539     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1712.023        E(kin)=803.515       temperature=1002.099   |
 | Etotal =908.509    grad(E)=99.036     E(BOND)=293.458    E(ANGL)=396.523    |
 | E(IMPR)=140.366    E(VDW )=19.579     E(CDIH)=42.846     E(NOE )=15.736     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1725.176        E(kin)=802.617       temperature=1000.980   |
 | Etotal =922.558    grad(E)=102.804    E(BOND)=269.398    E(ANGL)=423.605    |
 | E(IMPR)=144.581    E(VDW )=20.779     E(CDIH)=40.199     E(NOE )=23.996     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1736.850        E(kin)=778.601       temperature=971.029    |
 | Etotal =958.249    grad(E)=101.125    E(BOND)=331.812    E(ANGL)=409.056    |
 | E(IMPR)=127.336    E(VDW )=19.776     E(CDIH)=45.714     E(NOE )=24.553     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1745.795        E(kin)=803.243       temperature=1001.760   |
 | Etotal =942.552    grad(E)=98.631     E(BOND)=260.072    E(ANGL)=454.837    |
 | E(IMPR)=132.131    E(VDW )=20.062     E(CDIH)=49.810     E(NOE )=25.639     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1711.123        E(kin)=820.368       temperature=1023.118   |
 | Etotal =890.755    grad(E)=97.252     E(BOND)=284.217    E(ANGL)=414.909    |
 | E(IMPR)=112.083    E(VDW )=20.274     E(CDIH)=42.327     E(NOE )=16.945     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1721.827        E(kin)=835.363       temperature=1041.819   |
 | Etotal =886.464    grad(E)=101.932    E(BOND)=316.582    E(ANGL)=387.457    |
 | E(IMPR)=109.706    E(VDW )=21.684     E(CDIH)=39.625     E(NOE )=11.410     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1705.665        E(kin)=824.410       temperature=1028.158   |
 | Etotal =881.255    grad(E)=101.682    E(BOND)=305.008    E(ANGL)=399.367    |
 | E(IMPR)=106.951    E(VDW )=20.081     E(CDIH)=38.177     E(NOE )=11.671     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1732.381        E(kin)=749.879       temperature=935.207    |
 | Etotal =982.502    grad(E)=104.129    E(BOND)=347.677    E(ANGL)=453.658    |
 | E(IMPR)=105.497    E(VDW )=18.263     E(CDIH)=41.369     E(NOE )=16.038     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1727.230        E(kin)=779.675       temperature=972.367    |
 | Etotal =947.556    grad(E)=99.032     E(BOND)=323.508    E(ANGL)=440.675    |
 | E(IMPR)=107.080    E(VDW )=19.859     E(CDIH)=35.830     E(NOE )=20.603     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1687.516        E(kin)=865.253       temperature=1079.096   |
 | Etotal =822.263    grad(E)=94.247     E(BOND)=252.228    E(ANGL)=383.959    |
 | E(IMPR)=98.606     E(VDW )=20.811     E(CDIH)=48.804     E(NOE )=17.854     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1713.968        E(kin)=807.892       temperature=1007.558   |
 | Etotal =906.077    grad(E)=95.841     E(BOND)=304.666    E(ANGL)=416.242    |
 | E(IMPR)=106.760    E(VDW )=20.662     E(CDIH)=45.840     E(NOE )=11.906     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1740.262        E(kin)=763.706       temperature=952.452    |
 | Etotal =976.556    grad(E)=103.117    E(BOND)=308.106    E(ANGL)=427.352    |
 | E(IMPR)=157.583    E(VDW )=19.078     E(CDIH)=46.803     E(NOE )=17.635     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1731.821        E(kin)=790.458       temperature=985.815    |
 | Etotal =941.363    grad(E)=100.389    E(BOND)=306.604    E(ANGL)=418.144    |
 | E(IMPR)=127.854    E(VDW )=19.009     E(CDIH)=39.773     E(NOE )=29.980     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1736.802        E(kin)=772.840       temperature=963.843    |
 | Etotal =963.963    grad(E)=105.651    E(BOND)=326.863    E(ANGL)=426.137    |
 | E(IMPR)=131.751    E(VDW )=20.795     E(CDIH)=40.041     E(NOE )=18.374     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1722.757        E(kin)=834.952       temperature=1041.306   |
 | Etotal =887.805    grad(E)=100.259    E(BOND)=324.383    E(ANGL)=365.869    |
 | E(IMPR)=114.522    E(VDW )=20.455     E(CDIH)=40.920     E(NOE )=21.657     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1705.544        E(kin)=792.827       temperature=988.769    |
 | Etotal =912.717    grad(E)=97.259     E(BOND)=302.282    E(ANGL)=420.539    |
 | E(IMPR)=115.916    E(VDW )=19.803     E(CDIH)=35.332     E(NOE )=18.846     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1728.162        E(kin)=833.484       temperature=1039.475   |
 | Etotal =894.678    grad(E)=99.240     E(BOND)=312.789    E(ANGL)=405.356    |
 | E(IMPR)=99.347     E(VDW )=19.037     E(CDIH)=41.436     E(NOE )=16.713     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1704.076        E(kin)=819.840       temperature=1022.459   |
 | Etotal =884.236    grad(E)=95.428     E(BOND)=314.281    E(ANGL)=404.671    |
 | E(IMPR)=100.869    E(VDW )=18.904     E(CDIH)=33.486     E(NOE )=12.026     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1725.212        E(kin)=773.532       temperature=964.706    |
 | Etotal =951.680    grad(E)=98.533     E(BOND)=333.138    E(ANGL)=424.518    |
 | E(IMPR)=108.252    E(VDW )=17.835     E(CDIH)=47.740     E(NOE )=20.196     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1728.939        E(kin)=805.826       temperature=1004.981   |
 | Etotal =923.113    grad(E)=97.877     E(BOND)=284.775    E(ANGL)=428.817    |
 | E(IMPR)=128.386    E(VDW )=17.432     E(CDIH)=43.853     E(NOE )=19.850     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1693.407        E(kin)=826.275       temperature=1030.485   |
 | Etotal =867.132    grad(E)=92.378     E(BOND)=271.464    E(ANGL)=399.958    |
 | E(IMPR)=108.047    E(VDW )=17.802     E(CDIH)=48.161     E(NOE )=21.698     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1725.413        E(kin)=786.024       temperature=980.286    |
 | Etotal =939.389    grad(E)=103.778    E(BOND)=321.849    E(ANGL)=448.932    |
 | E(IMPR)=99.236     E(VDW )=18.073     E(CDIH)=39.913     E(NOE )=11.385     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1707.976        E(kin)=796.783       temperature=993.704    |
 | Etotal =911.193    grad(E)=98.034     E(BOND)=332.833    E(ANGL)=396.426    |
 | E(IMPR)=95.462     E(VDW )=17.466     E(CDIH)=48.671     E(NOE )=20.334     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1705.841        E(kin)=839.276       temperature=1046.699   |
 | Etotal =866.564    grad(E)=96.122     E(BOND)=274.622    E(ANGL)=414.544    |
 | E(IMPR)=94.052     E(VDW )=16.431     E(CDIH)=44.751     E(NOE )=22.164     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1725.237        E(kin)=792.066       temperature=987.820    |
 | Etotal =933.172    grad(E)=96.569     E(BOND)=319.374    E(ANGL)=430.859    |
 | E(IMPR)=107.244    E(VDW )=15.646     E(CDIH)=45.739     E(NOE )=14.309     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1700.687        E(kin)=819.194       temperature=1021.653   |
 | Etotal =881.494    grad(E)=91.157     E(BOND)=285.628    E(ANGL)=400.911    |
 | E(IMPR)=115.188    E(VDW )=15.615     E(CDIH)=41.277     E(NOE )=22.874     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1703.295        E(kin)=840.476       temperature=1048.195   |
 | Etotal =862.819    grad(E)=94.557     E(BOND)=283.530    E(ANGL)=378.117    |
 | E(IMPR)=121.809    E(VDW )=16.263     E(CDIH)=37.682     E(NOE )=25.419     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1684.869        E(kin)=806.894       temperature=1006.314   |
 | Etotal =877.975    grad(E)=92.814     E(BOND)=300.701    E(ANGL)=416.558    |
 | E(IMPR)=86.927     E(VDW )=17.597     E(CDIH)=35.710     E(NOE )=20.483     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1728.270        E(kin)=784.400       temperature=978.260    |
 | Etotal =943.870    grad(E)=99.172     E(BOND)=308.356    E(ANGL)=435.529    |
 | E(IMPR)=115.458    E(VDW )=19.297     E(CDIH)=36.737     E(NOE )=28.493     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1748.648        E(kin)=799.877       temperature=997.562    |
 | Etotal =948.771    grad(E)=103.903    E(BOND)=306.155    E(ANGL)=458.166    |
 | E(IMPR)=112.433    E(VDW )=17.885     E(CDIH)=30.345     E(NOE )=23.787     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1731.309        E(kin)=834.354       temperature=1040.561   |
 | Etotal =896.955    grad(E)=97.822     E(BOND)=301.251    E(ANGL)=423.157    |
 | E(IMPR)=99.741     E(VDW )=17.909     E(CDIH)=29.898     E(NOE )=24.999     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1716.779        E(kin)=769.718       temperature=959.949    |
 | Etotal =947.061    grad(E)=99.977     E(BOND)=323.978    E(ANGL)=427.607    |
 | E(IMPR)=119.182    E(VDW )=16.901     E(CDIH)=34.789     E(NOE )=24.605     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1723.810        E(kin)=817.889       temperature=1020.025   |
 | Etotal =905.921    grad(E)=101.189    E(BOND)=332.592    E(ANGL)=398.920    |
 | E(IMPR)=95.327     E(VDW )=17.531     E(CDIH)=34.002     E(NOE )=27.550     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1701.854        E(kin)=784.091       temperature=977.875    |
 | Etotal =917.763    grad(E)=98.447     E(BOND)=320.315    E(ANGL)=425.625    |
 | E(IMPR)=95.772     E(VDW )=17.568     E(CDIH)=40.599     E(NOE )=17.885     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1711.333        E(kin)=846.673       temperature=1055.924   |
 | Etotal =864.659    grad(E)=99.400     E(BOND)=260.589    E(ANGL)=410.731    |
 | E(IMPR)=118.014    E(VDW )=17.539     E(CDIH)=43.648     E(NOE )=14.138     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1710.762        E(kin)=781.042       temperature=974.072    |
 | Etotal =929.720    grad(E)=100.467    E(BOND)=295.500    E(ANGL)=433.251    |
 | E(IMPR)=122.374    E(VDW )=18.954     E(CDIH)=40.685     E(NOE )=18.956     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1721.702        E(kin)=805.644       temperature=1004.754   |
 | Etotal =916.059    grad(E)=100.557    E(BOND)=320.043    E(ANGL)=421.494    |
 | E(IMPR)=99.674     E(VDW )=19.460     E(CDIH)=34.753     E(NOE )=20.635     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1715.586        E(kin)=807.697       temperature=1007.315   |
 | Etotal =907.889    grad(E)=98.871     E(BOND)=305.627    E(ANGL)=402.269    |
 | E(IMPR)=117.338    E(VDW )=17.305     E(CDIH)=34.951     E(NOE )=30.399     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1727.257        E(kin)=810.141       temperature=1010.363   |
 | Etotal =917.116    grad(E)=93.952     E(BOND)=299.230    E(ANGL)=422.317    |
 | E(IMPR)=112.246    E(VDW )=16.936     E(CDIH)=41.749     E(NOE )=24.638     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1719.324        E(kin)=758.948       temperature=946.518    |
 | Etotal =960.377    grad(E)=101.524    E(BOND)=324.679    E(ANGL)=429.207    |
 | E(IMPR)=127.338    E(VDW )=15.023     E(CDIH)=46.760     E(NOE )=17.370     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1708.573        E(kin)=767.839       temperature=957.606    |
 | Etotal =940.735    grad(E)=96.544     E(BOND)=323.282    E(ANGL)=405.659    |
 | E(IMPR)=126.982    E(VDW )=15.781     E(CDIH)=49.839     E(NOE )=19.190     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1743.864        E(kin)=790.031       temperature=985.284    |
 | Etotal =953.832    grad(E)=100.391    E(BOND)=306.198    E(ANGL)=432.518    |
 | E(IMPR)=126.361    E(VDW )=16.108     E(CDIH)=48.337     E(NOE )=24.311     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1717.008        E(kin)=804.507       temperature=1003.337   |
 | Etotal =912.501    grad(E)=92.629     E(BOND)=305.074    E(ANGL)=424.510    |
 | E(IMPR)=98.965     E(VDW )=16.668     E(CDIH)=42.798     E(NOE )=24.486     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1690.592        E(kin)=811.589       temperature=1012.169   |
 | Etotal =879.004    grad(E)=94.517     E(BOND)=306.116    E(ANGL)=390.798    |
 | E(IMPR)=105.803    E(VDW )=16.376     E(CDIH)=42.426     E(NOE )=17.485     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1715.662        E(kin)=783.682       temperature=977.365    |
 | Etotal =931.980    grad(E)=99.652     E(BOND)=346.044    E(ANGL)=416.049    |
 | E(IMPR)=98.093     E(VDW )=16.237     E(CDIH)=39.415     E(NOE )=16.143     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1713.785        E(kin)=769.020       temperature=959.079    |
 | Etotal =944.765    grad(E)=103.980    E(BOND)=305.946    E(ANGL)=420.104    |
 | E(IMPR)=147.899    E(VDW )=14.470     E(CDIH)=42.103     E(NOE )=14.243     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1710.359        E(kin)=803.454       temperature=1002.023   |
 | Etotal =906.906    grad(E)=102.533    E(BOND)=304.209    E(ANGL)=381.855    |
 | E(IMPR)=140.395    E(VDW )=13.995     E(CDIH)=44.383     E(NOE )=22.068     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1698.775        E(kin)=846.479       temperature=1055.682   |
 | Etotal =852.296    grad(E)=90.775     E(BOND)=269.454    E(ANGL)=416.511    |
 | E(IMPR)=96.678     E(VDW )=12.860     E(CDIH)=47.708     E(NOE )=9.085      |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1728.716        E(kin)=791.911       temperature=987.628    |
 | Etotal =936.805    grad(E)=102.200    E(BOND)=315.859    E(ANGL)=427.015    |
 | E(IMPR)=125.640    E(VDW )=13.937     E(CDIH)=43.891     E(NOE )=10.462     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1689.938        E(kin)=826.059       temperature=1030.215   |
 | Etotal =863.879    grad(E)=99.858     E(BOND)=290.524    E(ANGL)=385.140    |
 | E(IMPR)=123.024    E(VDW )=12.750     E(CDIH)=35.843     E(NOE )=16.599     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1659.307        E(kin)=785.117       temperature=979.154    |
 | Etotal =874.190    grad(E)=96.539     E(BOND)=316.233    E(ANGL)=375.512    |
 | E(IMPR)=123.655    E(VDW )=13.022     E(CDIH)=30.161     E(NOE )=15.607     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1670.384        E(kin)=808.590       temperature=1008.428   |
 | Etotal =861.794    grad(E)=100.873    E(BOND)=274.189    E(ANGL)=398.720    |
 | E(IMPR)=122.938    E(VDW )=14.147     E(CDIH)=30.641     E(NOE )=21.159     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1691.735        E(kin)=801.474       temperature=999.554    |
 | Etotal =890.260    grad(E)=100.445    E(BOND)=283.360    E(ANGL)=401.732    |
 | E(IMPR)=129.534    E(VDW )=14.218     E(CDIH)=31.786     E(NOE )=29.629     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1715.113        E(kin)=815.418       temperature=1016.944   |
 | Etotal =899.694    grad(E)=100.975    E(BOND)=281.841    E(ANGL)=408.514    |
 | E(IMPR)=124.909    E(VDW )=14.220     E(CDIH)=35.115     E(NOE )=35.095     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1703.916        E(kin)=828.405       temperature=1033.141   |
 | Etotal =875.511    grad(E)=92.960     E(BOND)=268.879    E(ANGL)=418.001    |
 | E(IMPR)=106.608    E(VDW )=14.153     E(CDIH)=40.630     E(NOE )=27.242     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1716.249        E(kin)=851.934       temperature=1062.485   |
 | Etotal =864.315    grad(E)=98.700     E(BOND)=255.134    E(ANGL)=401.528    |
 | E(IMPR)=133.744    E(VDW )=14.531     E(CDIH)=36.548     E(NOE )=22.829     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1720.959        E(kin)=792.029       temperature=987.775    |
 | Etotal =928.930    grad(E)=101.324    E(BOND)=299.380    E(ANGL)=444.695    |
 | E(IMPR)=109.866    E(VDW )=15.508     E(CDIH)=32.841     E(NOE )=26.640     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1712.641        E(kin)=794.555       temperature=990.926    |
 | Etotal =918.086    grad(E)=99.218     E(BOND)=333.782    E(ANGL)=412.260    |
 | E(IMPR)=87.102     E(VDW )=15.215     E(CDIH)=38.192     E(NOE )=31.535     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1700.219        E(kin)=834.868       temperature=1041.202   |
 | Etotal =865.350    grad(E)=96.009     E(BOND)=283.766    E(ANGL)=417.669    |
 | E(IMPR)=96.024     E(VDW )=15.098     E(CDIH)=32.781     E(NOE )=20.012     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1665.922        E(kin)=807.801       temperature=1007.445   |
 | Etotal =858.121    grad(E)=95.289     E(BOND)=291.012    E(ANGL)=408.142    |
 | E(IMPR)=91.641     E(VDW )=15.797     E(CDIH)=26.911     E(NOE )=24.618     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1664.708        E(kin)=867.636       temperature=1082.068   |
 | Etotal =797.072    grad(E)=93.919     E(BOND)=291.285    E(ANGL)=376.230    |
 | E(IMPR)=73.766     E(VDW )=16.228     E(CDIH)=24.274     E(NOE )=15.290     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1675.419        E(kin)=814.217       temperature=1015.447   |
 | Etotal =861.201    grad(E)=96.331     E(BOND)=250.561    E(ANGL)=431.782    |
 | E(IMPR)=118.471    E(VDW )=15.592     E(CDIH)=25.830     E(NOE )=18.966     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1688.130        E(kin)=796.785       temperature=993.706    |
 | Etotal =891.345    grad(E)=92.837     E(BOND)=288.806    E(ANGL)=429.219    |
 | E(IMPR)=101.006    E(VDW )=16.241     E(CDIH)=30.263     E(NOE )=25.811     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1692.303        E(kin)=802.461       temperature=1000.785   |
 | Etotal =889.842    grad(E)=95.357     E(BOND)=284.688    E(ANGL)=421.270    |
 | E(IMPR)=119.485    E(VDW )=16.853     E(CDIH)=32.818     E(NOE )=14.728     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1691.114        E(kin)=788.434       temperature=983.291    |
 | Etotal =902.680    grad(E)=99.340     E(BOND)=303.302    E(ANGL)=408.361    |
 | E(IMPR)=119.409    E(VDW )=15.837     E(CDIH)=34.869     E(NOE )=20.900     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1691.000        E(kin)=828.350       temperature=1033.072   |
 | Etotal =862.650    grad(E)=93.496     E(BOND)=290.155    E(ANGL)=398.377    |
 | E(IMPR)=97.315     E(VDW )=16.300     E(CDIH)=37.850     E(NOE )=22.653     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1695.653        E(kin)=780.746       temperature=973.703    |
 | Etotal =914.907    grad(E)=92.989     E(BOND)=350.918    E(ANGL)=396.379    |
 | E(IMPR)=96.974     E(VDW )=16.096     E(CDIH)=35.273     E(NOE )=19.268     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1707.185        E(kin)=793.840       temperature=990.033    |
 | Etotal =913.345    grad(E)=97.620     E(BOND)=270.953    E(ANGL)=462.216    |
 | E(IMPR)=96.715     E(VDW )=14.547     E(CDIH)=35.362     E(NOE )=33.552     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1713.540        E(kin)=800.235       temperature=998.008    |
 | Etotal =913.306    grad(E)=96.985     E(BOND)=312.882    E(ANGL)=437.866    |
 | E(IMPR)=90.040     E(VDW )=15.024     E(CDIH)=34.350     E(NOE )=23.143     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1689.679        E(kin)=826.161       temperature=1030.343   |
 | Etotal =863.517    grad(E)=91.282     E(BOND)=292.692    E(ANGL)=417.335    |
 | E(IMPR)=90.481     E(VDW )=16.246     E(CDIH)=32.270     E(NOE )=14.493     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1698.446        E(kin)=762.194       temperature=950.566    |
 | Etotal =936.252    grad(E)=96.604     E(BOND)=349.637    E(ANGL)=424.851    |
 | E(IMPR)=89.618     E(VDW )=16.814     E(CDIH)=29.465     E(NOE )=25.867     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1705.995        E(kin)=802.828       temperature=1001.243   |
 | Etotal =903.166    grad(E)=97.590     E(BOND)=300.376    E(ANGL)=437.658    |
 | E(IMPR)=89.431     E(VDW )=16.739     E(CDIH)=30.804     E(NOE )=28.159     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1723.187        E(kin)=740.103       temperature=923.016    |
 | Etotal =983.084    grad(E)=100.112    E(BOND)=349.436    E(ANGL)=422.272    |
 | E(IMPR)=132.989    E(VDW )=16.249     E(CDIH)=32.210     E(NOE )=29.928     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1707.472        E(kin)=802.221       temperature=1000.485   |
 | Etotal =905.252    grad(E)=98.276     E(BOND)=362.805    E(ANGL)=369.716    |
 | E(IMPR)=103.518    E(VDW )=15.585     E(CDIH)=35.529     E(NOE )=18.099     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1695.629        E(kin)=818.411       temperature=1020.676   |
 | Etotal =877.218    grad(E)=97.475     E(BOND)=265.819    E(ANGL)=405.694    |
 | E(IMPR)=129.910    E(VDW )=14.576     E(CDIH)=39.387     E(NOE )=21.832     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1730.812        E(kin)=798.538       temperature=995.892    |
 | Etotal =932.274    grad(E)=100.697    E(BOND)=305.752    E(ANGL)=425.750    |
 | E(IMPR)=117.496    E(VDW )=14.887     E(CDIH)=43.146     E(NOE )=25.244     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1691.459        E(kin)=832.449       temperature=1038.185   |
 | Etotal =859.009    grad(E)=93.931     E(BOND)=304.605    E(ANGL)=358.233    |
 | E(IMPR)=115.174    E(VDW )=13.737     E(CDIH)=33.910     E(NOE )=33.350     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1685.334        E(kin)=792.208       temperature=987.997    |
 | Etotal =893.126    grad(E)=99.609     E(BOND)=318.407    E(ANGL)=398.632    |
 | E(IMPR)=115.198    E(VDW )=13.627     E(CDIH)=23.760     E(NOE )=23.501     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1672.424        E(kin)=816.982       temperature=1018.895   |
 | Etotal =855.442    grad(E)=93.401     E(BOND)=288.022    E(ANGL)=409.480    |
 | E(IMPR)=102.057    E(VDW )=14.367     E(CDIH)=22.865     E(NOE )=18.651     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1663.069        E(kin)=727.745       temperature=907.603    |
 | Etotal =935.324    grad(E)=96.935     E(BOND)=326.470    E(ANGL)=426.959    |
 | E(IMPR)=107.859    E(VDW )=16.045     E(CDIH)=27.710     E(NOE )=30.280     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1695.625        E(kin)=825.143       temperature=1029.073   |
 | Etotal =870.481    grad(E)=97.819     E(BOND)=282.121    E(ANGL)=404.157    |
 | E(IMPR)=113.520    E(VDW )=18.387     E(CDIH)=30.825     E(NOE )=21.473     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1695.502        E(kin)=802.742       temperature=1001.135   |
 | Etotal =892.760    grad(E)=94.011     E(BOND)=297.511    E(ANGL)=396.359    |
 | E(IMPR)=123.439    E(VDW )=18.114     E(CDIH)=34.269     E(NOE )=23.068     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1682.110        E(kin)=839.226       temperature=1046.636   |
 | Etotal =842.885    grad(E)=91.618     E(BOND)=293.587    E(ANGL)=327.832    |
 | E(IMPR)=140.879    E(VDW )=17.513     E(CDIH)=38.631     E(NOE )=24.442     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1715.819        E(kin)=824.523       temperature=1028.300   |
 | Etotal =891.296    grad(E)=92.948     E(BOND)=315.514    E(ANGL)=373.272    |
 | E(IMPR)=113.046    E(VDW )=15.631     E(CDIH)=43.232     E(NOE )=30.601     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1705.247        E(kin)=812.814       temperature=1013.697   |
 | Etotal =892.432    grad(E)=96.597     E(BOND)=290.311    E(ANGL)=432.287    |
 | E(IMPR)=104.541    E(VDW )=15.228     E(CDIH)=38.060     E(NOE )=12.005     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1658.157        E(kin)=772.072       temperature=962.886    |
 | Etotal =886.085    grad(E)=91.234     E(BOND)=304.575    E(ANGL)=413.300    |
 | E(IMPR)=107.347    E(VDW )=15.958     E(CDIH)=31.315     E(NOE )=13.591     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1688.640        E(kin)=808.576       temperature=1008.411   |
 | Etotal =880.065    grad(E)=97.171     E(BOND)=318.283    E(ANGL)=351.436    |
 | E(IMPR)=141.398    E(VDW )=16.538     E(CDIH)=30.635     E(NOE )=21.775     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1691.510        E(kin)=787.554       temperature=982.194    |
 | Etotal =903.956    grad(E)=98.838     E(BOND)=301.962    E(ANGL)=404.966    |
 | E(IMPR)=123.297    E(VDW )=18.657     E(CDIH)=34.343     E(NOE )=20.733     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1676.236        E(kin)=821.485       temperature=1024.511   |
 | Etotal =854.751    grad(E)=96.247     E(BOND)=292.182    E(ANGL)=365.136    |
 | E(IMPR)=120.751    E(VDW )=18.297     E(CDIH)=27.510     E(NOE )=30.875     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1692.108        E(kin)=767.879       temperature=957.657    |
 | Etotal =924.228    grad(E)=102.189    E(BOND)=309.058    E(ANGL)=414.818    |
 | E(IMPR)=126.929    E(VDW )=20.586     E(CDIH)=32.246     E(NOE )=20.592     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1690.785        E(kin)=803.483       temperature=1002.059   |
 | Etotal =887.303    grad(E)=96.649     E(BOND)=328.637    E(ANGL)=379.986    |
 | E(IMPR)=104.951    E(VDW )=21.210     E(CDIH)=35.978     E(NOE )=16.541     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1708.752        E(kin)=779.227       temperature=971.809    |
 | Etotal =929.525    grad(E)=99.235     E(BOND)=330.969    E(ANGL)=391.577    |
 | E(IMPR)=127.160    E(VDW )=20.907     E(CDIH)=35.598     E(NOE )=23.314     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1702.397        E(kin)=853.319       temperature=1064.212   |
 | Etotal =849.078    grad(E)=95.895     E(BOND)=259.067    E(ANGL)=409.637    |
 | E(IMPR)=93.743     E(VDW )=21.658     E(CDIH)=40.104     E(NOE )=24.868     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1705.020        E(kin)=840.625       temperature=1048.381   |
 | Etotal =864.395    grad(E)=94.853     E(BOND)=263.444    E(ANGL)=417.759    |
 | E(IMPR)=101.329    E(VDW )=20.779     E(CDIH)=34.354     E(NOE )=26.731     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1692.413        E(kin)=807.007       temperature=1006.454   |
 | Etotal =885.406    grad(E)=95.446     E(BOND)=302.610    E(ANGL)=414.558    |
 | E(IMPR)=90.681     E(VDW )=17.836     E(CDIH)=29.805     E(NOE )=29.917     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1690.879        E(kin)=776.721       temperature=968.684    |
 | Etotal =914.157    grad(E)=97.382     E(BOND)=334.216    E(ANGL)=403.022    |
 | E(IMPR)=93.972     E(VDW )=16.460     E(CDIH)=27.920     E(NOE )=38.569     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1699.091        E(kin)=796.739       temperature=993.649    |
 | Etotal =902.353    grad(E)=94.400     E(BOND)=334.416    E(ANGL)=391.420    |
 | E(IMPR)=100.304    E(VDW )=17.558     E(CDIH)=33.672     E(NOE )=24.982     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1721.213        E(kin)=760.021       temperature=947.857    |
 | Etotal =961.191    grad(E)=102.477    E(BOND)=322.449    E(ANGL)=471.398    |
 | E(IMPR)=95.730     E(VDW )=18.787     E(CDIH)=30.133     E(NOE )=22.694     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1671.606        E(kin)=811.040       temperature=1011.484   |
 | Etotal =860.565    grad(E)=93.567     E(BOND)=317.341    E(ANGL)=369.461    |
 | E(IMPR)=100.575    E(VDW )=19.193     E(CDIH)=26.457     E(NOE )=27.539     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1665.818        E(kin)=854.672       temperature=1065.899   |
 | Etotal =811.147    grad(E)=89.051     E(BOND)=282.258    E(ANGL)=381.213    |
 | E(IMPR)=89.407     E(VDW )=19.155     E(CDIH)=29.028     E(NOE )=10.086     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1680.969        E(kin)=824.818       temperature=1028.668   |
 | Etotal =856.150    grad(E)=95.374     E(BOND)=293.632    E(ANGL)=385.443    |
 | E(IMPR)=104.059    E(VDW )=19.197     E(CDIH)=31.007     E(NOE )=22.813     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1678.740        E(kin)=778.375       temperature=970.746    |
 | Etotal =900.365    grad(E)=97.579     E(BOND)=306.615    E(ANGL)=423.095    |
 | E(IMPR)=93.673     E(VDW )=18.036     E(CDIH)=36.933     E(NOE )=22.013     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1705.519        E(kin)=808.504       temperature=1008.321   |
 | Etotal =897.016    grad(E)=101.274    E(BOND)=303.534    E(ANGL)=397.504    |
 | E(IMPR)=123.414    E(VDW )=17.352     E(CDIH)=37.755     E(NOE )=17.457     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1684.342        E(kin)=806.164       temperature=1005.403   |
 | Etotal =878.178    grad(E)=100.960    E(BOND)=290.177    E(ANGL)=385.398    |
 | E(IMPR)=139.126    E(VDW )=17.510     E(CDIH)=28.115     E(NOE )=17.852     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1702.181        E(kin)=793.537       temperature=989.655    |
 | Etotal =908.645    grad(E)=99.276     E(BOND)=296.741    E(ANGL)=448.106    |
 | E(IMPR)=87.701     E(VDW )=16.906     E(CDIH)=29.518     E(NOE )=29.673     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1690.592        E(kin)=807.936       temperature=1007.614   |
 | Etotal =882.656    grad(E)=96.956     E(BOND)=307.940    E(ANGL)=389.272    |
 | E(IMPR)=108.033    E(VDW )=18.269     E(CDIH)=33.652     E(NOE )=25.491     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1685.421        E(kin)=805.457       temperature=1004.522   |
 | Etotal =879.964    grad(E)=94.702     E(BOND)=350.657    E(ANGL)=368.002    |
 | E(IMPR)=91.850     E(VDW )=18.242     E(CDIH)=29.913     E(NOE )=21.300     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1680.086        E(kin)=814.959       temperature=1016.372   |
 | Etotal =865.126    grad(E)=94.205     E(BOND)=324.090    E(ANGL)=365.321    |
 | E(IMPR)=99.085     E(VDW )=17.121     E(CDIH)=35.759     E(NOE )=23.751     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1688.814        E(kin)=811.986       temperature=1012.664   |
 | Etotal =876.827    grad(E)=100.557    E(BOND)=291.439    E(ANGL)=405.076    |
 | E(IMPR)=105.224    E(VDW )=16.496     E(CDIH)=31.496     E(NOE )=27.096     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1695.675        E(kin)=786.488       temperature=980.865    |
 | Etotal =909.186    grad(E)=100.284    E(BOND)=279.859    E(ANGL)=412.762    |
 | E(IMPR)=130.550    E(VDW )=16.243     E(CDIH)=33.903     E(NOE )=35.870     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1727.307        E(kin)=806.185       temperature=1005.429   |
 | Etotal =921.123    grad(E)=98.362     E(BOND)=285.782    E(ANGL)=427.348    |
 | E(IMPR)=133.790    E(VDW )=14.777     E(CDIH)=37.329     E(NOE )=22.096     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1697.979        E(kin)=813.819       temperature=1014.950   |
 | Etotal =884.160    grad(E)=98.318     E(BOND)=262.408    E(ANGL)=412.470    |
 | E(IMPR)=142.166    E(VDW )=14.005     E(CDIH)=28.577     E(NOE )=24.534     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1690.606        E(kin)=812.704       temperature=1013.559   |
 | Etotal =877.902    grad(E)=97.706     E(BOND)=246.968    E(ANGL)=422.691    |
 | E(IMPR)=143.217    E(VDW )=14.185     E(CDIH)=26.298     E(NOE )=24.543     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1695.713        E(kin)=819.741       temperature=1022.336   |
 | Etotal =875.972    grad(E)=103.729    E(BOND)=274.860    E(ANGL)=375.935    |
 | E(IMPR)=153.991    E(VDW )=16.352     E(CDIH)=31.366     E(NOE )=23.469     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1692.915        E(kin)=766.741       temperature=956.237    |
 | Etotal =926.174    grad(E)=101.984    E(BOND)=321.681    E(ANGL)=414.700    |
 | E(IMPR)=118.043    E(VDW )=16.730     E(CDIH)=31.321     E(NOE )=23.700     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2776.772        E(kin)=806.458       temperature=1005.770   |
 | Etotal =1970.313   grad(E)=121.827    E(BOND)=307.258    E(ANGL)=391.355    |
 | E(IMPR)=140.601    E(VDW )=11.450     E(CDIH)=1100.440   E(NOE )=19.210     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1636.096        E(kin)=773.935       temperature=965.209    |
 | Etotal =862.161    grad(E)=82.439     E(BOND)=268.576    E(ANGL)=355.189    |
 | E(IMPR)=111.989    E(VDW )=27.583     E(CDIH)=41.857     E(NOE )=56.967     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01601     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1646.167        E(kin)=773.935       temperature=965.209    |
 | Etotal =872.232    grad(E)=82.440     E(BOND)=268.576    E(ANGL)=355.189    |
 | E(IMPR)=111.989    E(VDW )=37.654     E(CDIH)=41.857     E(NOE )=56.967     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1477.760        E(kin)=711.460       temperature=887.294    |
 | Etotal =766.300    grad(E)=78.724     E(BOND)=217.429    E(ANGL)=388.276    |
 | E(IMPR)=72.531     E(VDW )=9.584      E(CDIH)=37.872     E(NOE )=40.608     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.985882     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1480.587        E(kin)=711.460       temperature=887.294    |
 | Etotal =769.127    grad(E)=78.723     E(BOND)=217.429    E(ANGL)=388.276    |
 | E(IMPR)=72.531     E(VDW )=12.410     E(CDIH)=37.872     E(NOE )=40.608     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1440.651        E(kin)=682.843       temperature=851.604    |
 | Etotal =757.808    grad(E)=79.658     E(BOND)=208.749    E(ANGL)=365.182    |
 | E(IMPR)=83.111     E(VDW )=15.161     E(CDIH)=18.913     E(NOE )=66.692     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00189     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1445.580        E(kin)=682.843       temperature=851.604    |
 | Etotal =762.737    grad(E)=79.659     E(BOND)=208.749    E(ANGL)=365.182    |
 | E(IMPR)=83.111     E(VDW )=20.090     E(CDIH)=18.913     E(NOE )=66.692     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1353.961        E(kin)=618.250       temperature=771.047    |
 | Etotal =735.711    grad(E)=77.944     E(BOND)=168.629    E(ANGL)=355.870    |
 | E(IMPR)=109.475    E(VDW )=28.213     E(CDIH)=16.128     E(NOE )=57.396     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.963809     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1363.530        E(kin)=618.250       temperature=771.047    |
 | Etotal =745.280    grad(E)=77.950     E(BOND)=168.629    E(ANGL)=355.870    |
 | E(IMPR)=109.475    E(VDW )=37.782     E(CDIH)=16.128     E(NOE )=57.396     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1291.136        E(kin)=594.708       temperature=741.686    |
 | Etotal =696.428    grad(E)=76.628     E(BOND)=226.169    E(ANGL)=269.774    |
 | E(IMPR)=68.909     E(VDW )=29.762     E(CDIH)=54.029     E(NOE )=47.785     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988915     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1300.933        E(kin)=594.708       temperature=741.686    |
 | Etotal =706.226    grad(E)=76.635     E(BOND)=226.169    E(ANGL)=269.774    |
 | E(IMPR)=68.909     E(VDW )=39.560     E(CDIH)=54.029     E(NOE )=47.785     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1243.860        E(kin)=555.140       temperature=692.340    |
 | Etotal =688.720    grad(E)=75.787     E(BOND)=189.599    E(ANGL)=298.031    |
 | E(IMPR)=79.545     E(VDW )=32.605     E(CDIH)=26.640     E(NOE )=62.300     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989057     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1253.974        E(kin)=555.140       temperature=692.340    |
 | Etotal =698.834    grad(E)=75.775     E(BOND)=189.599    E(ANGL)=298.031    |
 | E(IMPR)=79.545     E(VDW )=42.719     E(CDIH)=26.640     E(NOE )=62.300     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1129.350        E(kin)=494.542       temperature=616.766    |
 | Etotal =634.808    grad(E)=75.108     E(BOND)=187.235    E(ANGL)=264.950    |
 | E(IMPR)=68.765     E(VDW )=26.342     E(CDIH)=29.458     E(NOE )=58.057     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.948870     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1136.549        E(kin)=494.542       temperature=616.766    |
 | Etotal =642.007    grad(E)=75.119     E(BOND)=187.235    E(ANGL)=264.950    |
 | E(IMPR)=68.765     E(VDW )=33.541     E(CDIH)=29.458     E(NOE )=58.057     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1073.584        E(kin)=477.101       temperature=595.014    |
 | Etotal =596.483    grad(E)=75.208     E(BOND)=160.444    E(ANGL)=263.399    |
 | E(IMPR)=72.984     E(VDW )=18.687     E(CDIH)=31.879     E(NOE )=49.091     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991691     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1077.934        E(kin)=477.101       temperature=595.014    |
 | Etotal =600.832    grad(E)=75.204     E(BOND)=160.444    E(ANGL)=263.399    |
 | E(IMPR)=72.984     E(VDW )=23.036     E(CDIH)=31.879     E(NOE )=49.091     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1026.732        E(kin)=428.189       temperature=534.013    |
 | Etotal =598.543    grad(E)=72.932     E(BOND)=161.401    E(ANGL)=279.263    |
 | E(IMPR)=54.932     E(VDW )=36.873     E(CDIH)=14.917     E(NOE )=51.157     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.970933     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1036.990        E(kin)=428.189       temperature=534.013    |
 | Etotal =608.801    grad(E)=72.938     E(BOND)=161.401    E(ANGL)=279.263    |
 | E(IMPR)=54.932     E(VDW )=47.130     E(CDIH)=14.917     E(NOE )=51.157     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=918.795         E(kin)=413.492       temperature=515.684    |
 | Etotal =505.303    grad(E)=63.015     E(BOND)=135.589    E(ANGL)=208.759    |
 | E(IMPR)=50.000     E(VDW )=31.869     E(CDIH)=14.826     E(NOE )=64.260     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03137     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=926.679         E(kin)=413.492       temperature=515.684    |
 | Etotal =513.187    grad(E)=63.039     E(BOND)=135.589    E(ANGL)=208.759    |
 | E(IMPR)=50.000     E(VDW )=39.752     E(CDIH)=14.826     E(NOE )=64.260     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=831.492         E(kin)=362.956       temperature=452.658    |
 | Etotal =468.536    grad(E)=61.123     E(BOND)=124.652    E(ANGL)=183.941    |
 | E(IMPR)=55.740     E(VDW )=27.122     E(CDIH)=22.607     E(NOE )=54.474     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00591     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=836.737         E(kin)=362.956       temperature=452.658    |
 | Etotal =473.781    grad(E)=61.149     E(BOND)=124.652    E(ANGL)=183.941    |
 | E(IMPR)=55.740     E(VDW )=32.367     E(CDIH)=22.607     E(NOE )=54.474     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=760.216         E(kin)=325.046       temperature=405.379    |
 | Etotal =435.171    grad(E)=62.284     E(BOND)=104.308    E(ANGL)=191.934    |
 | E(IMPR)=45.149     E(VDW )=24.682     E(CDIH)=19.814     E(NOE )=49.283     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01345     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=764.313         E(kin)=325.046       temperature=405.379    |
 | Etotal =439.268    grad(E)=62.307     E(BOND)=104.308    E(ANGL)=191.934    |
 | E(IMPR)=45.149     E(VDW )=28.779     E(CDIH)=19.814     E(NOE )=49.283     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=675.388         E(kin)=269.518       temperature=336.128    |
 | Etotal =405.870    grad(E)=57.766     E(BOND)=97.696     E(ANGL)=163.126    |
 | E(IMPR)=43.020     E(VDW )=28.984     E(CDIH)=19.557     E(NOE )=53.488     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.960367     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=680.259         E(kin)=269.518       temperature=336.128    |
 | Etotal =410.741    grad(E)=57.798     E(BOND)=97.696     E(ANGL)=163.126    |
 | E(IMPR)=43.020     E(VDW )=33.855     E(CDIH)=19.557     E(NOE )=53.488     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=603.818         E(kin)=256.733       temperature=320.183    |
 | Etotal =347.085    grad(E)=54.289     E(BOND)=91.134     E(ANGL)=129.849    |
 | E(IMPR)=32.819     E(VDW )=23.954     E(CDIH)=11.871     E(NOE )=57.459     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06728     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=606.607         E(kin)=256.733       temperature=320.183    |
 | Etotal =349.874    grad(E)=54.321     E(BOND)=91.134     E(ANGL)=129.849    |
 | E(IMPR)=32.819     E(VDW )=26.742     E(CDIH)=11.871     E(NOE )=57.459     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=523.256         E(kin)=208.861       temperature=260.480    |
 | Etotal =314.395    grad(E)=51.023     E(BOND)=75.429     E(ANGL)=116.138    |
 | E(IMPR)=31.551     E(VDW )=16.997     E(CDIH)=10.242     E(NOE )=64.038     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04192     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=523.780         E(kin)=208.861       temperature=260.480    |
 | Etotal =314.918    grad(E)=51.017     E(BOND)=75.429     E(ANGL)=116.138    |
 | E(IMPR)=31.551     E(VDW )=17.521     E(CDIH)=10.242     E(NOE )=64.038     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=435.629         E(kin)=165.014       temperature=205.796    |
 | Etotal =270.616    grad(E)=47.120     E(BOND)=61.720     E(ANGL)=91.316     |
 | E(IMPR)=32.282     E(VDW )=8.697      E(CDIH)=10.454     E(NOE )=66.147     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02898     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=434.443         E(kin)=165.014       temperature=205.796    |
 | Etotal =269.429    grad(E)=47.159     E(BOND)=61.720     E(ANGL)=91.316     |
 | E(IMPR)=32.282     E(VDW )=7.511      E(CDIH)=10.454     E(NOE )=66.147     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=344.579         E(kin)=117.721       temperature=146.815    |
 | Etotal =226.859    grad(E)=41.827     E(BOND)=48.786     E(ANGL)=83.474     |
 | E(IMPR)=17.061     E(VDW )=7.489      E(CDIH)=11.122     E(NOE )=58.926     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.978764     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=343.477         E(kin)=117.721       temperature=146.815    |
 | Etotal =225.757    grad(E)=41.846     E(BOND)=48.786     E(ANGL)=83.474     |
 | E(IMPR)=17.061     E(VDW )=6.387      E(CDIH)=11.122     E(NOE )=58.926     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=262.755         E(kin)=78.835        temperature=98.319     |
 | Etotal =183.920    grad(E)=34.178     E(BOND)=34.199     E(ANGL)=59.927     |
 | E(IMPR)=12.131     E(VDW )=3.473      E(CDIH)=14.488     E(NOE )=59.701     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983186     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =129.357    grad(E)=3.129      E(BOND)=5.118      E(ANGL)=21.441     |
 | E(IMPR)=4.132      E(VDW )=27.544     E(CDIH)=12.626     E(NOE )=58.496     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =124.492    grad(E)=1.609      E(BOND)=4.759      E(ANGL)=20.667     |
 | E(IMPR)=3.716      E(VDW )=24.643     E(CDIH)=11.386     E(NOE )=59.322     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.121    grad(E)=1.634      E(BOND)=4.505      E(ANGL)=20.459     |
 | E(IMPR)=3.639      E(VDW )=22.862     E(CDIH)=11.260     E(NOE )=59.395     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.962    grad(E)=1.418      E(BOND)=4.690      E(ANGL)=20.820     |
 | E(IMPR)=3.532      E(VDW )=21.096     E(CDIH)=11.099     E(NOE )=58.724     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.598    grad(E)=1.336      E(BOND)=4.696      E(ANGL)=20.530     |
 | E(IMPR)=3.468      E(VDW )=20.529     E(CDIH)=10.972     E(NOE )=58.401     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.424    grad(E)=0.944      E(BOND)=4.281      E(ANGL)=20.149     |
 | E(IMPR)=3.386      E(VDW )=20.026     E(CDIH)=10.554     E(NOE )=59.028     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.632    grad(E)=0.858      E(BOND)=3.993      E(ANGL)=19.596     |
 | E(IMPR)=3.518      E(VDW )=19.454     E(CDIH)=10.263     E(NOE )=59.806     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.931    grad(E)=0.790      E(BOND)=3.727      E(ANGL)=19.315     |
 | E(IMPR)=3.315      E(VDW )=19.140     E(CDIH)=10.298     E(NOE )=60.137     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.292    grad(E)=1.040      E(BOND)=3.841      E(ANGL)=19.047     |
 | E(IMPR)=3.338      E(VDW )=19.011     E(CDIH)=10.651     E(NOE )=59.405     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.445    grad(E)=0.995      E(BOND)=4.169      E(ANGL)=19.199     |
 | E(IMPR)=3.367      E(VDW )=18.721     E(CDIH)=10.617     E(NOE )=58.372     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.871    grad(E)=0.702      E(BOND)=4.045      E(ANGL)=19.038     |
 | E(IMPR)=3.386      E(VDW )=18.639     E(CDIH)=10.386     E(NOE )=58.378     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.402    grad(E)=0.606      E(BOND)=3.877      E(ANGL)=19.186     |
 | E(IMPR)=3.502      E(VDW )=18.272     E(CDIH)=10.529     E(NOE )=58.037     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.925    grad(E)=0.681      E(BOND)=3.796      E(ANGL)=19.329     |
 | E(IMPR)=3.527      E(VDW )=18.455     E(CDIH)=10.829     E(NOE )=56.988     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.584    grad(E)=0.762      E(BOND)=3.866      E(ANGL)=19.339     |
 | E(IMPR)=3.545      E(VDW )=18.452     E(CDIH)=10.811     E(NOE )=56.571     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.391    grad(E)=0.427      E(BOND)=3.913      E(ANGL)=19.248     |
 | E(IMPR)=3.507      E(VDW )=18.425     E(CDIH)=10.849     E(NOE )=56.449     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.136    grad(E)=0.599      E(BOND)=3.839      E(ANGL)=19.281     |
 | E(IMPR)=3.496      E(VDW )=18.107     E(CDIH)=10.692     E(NOE )=56.721     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.930    grad(E)=0.525      E(BOND)=3.786      E(ANGL)=19.001     |
 | E(IMPR)=3.434      E(VDW )=18.000     E(CDIH)=10.804     E(NOE )=56.905     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.711    grad(E)=0.329      E(BOND)=3.828      E(ANGL)=19.042     |
 | E(IMPR)=3.467      E(VDW )=17.812     E(CDIH)=11.027     E(NOE )=56.534     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.594    grad(E)=0.300      E(BOND)=3.797      E(ANGL)=18.814     |
 | E(IMPR)=3.350      E(VDW )=17.758     E(CDIH)=11.120     E(NOE )=56.754     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.482    grad(E)=0.522      E(BOND)=3.786      E(ANGL)=18.870     |
 | E(IMPR)=3.385      E(VDW )=17.528     E(CDIH)=11.044     E(NOE )=56.870     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.363    grad(E)=0.387      E(BOND)=3.793      E(ANGL)=18.757     |
 | E(IMPR)=3.356      E(VDW )=17.578     E(CDIH)=11.119     E(NOE )=56.760     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.241    grad(E)=0.361      E(BOND)=3.803      E(ANGL)=18.777     |
 | E(IMPR)=3.347      E(VDW )=17.591     E(CDIH)=11.344     E(NOE )=56.378     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.152    grad(E)=0.343      E(BOND)=3.804      E(ANGL)=18.770     |
 | E(IMPR)=3.332      E(VDW )=17.599     E(CDIH)=11.546     E(NOE )=56.101     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.996    grad(E)=0.433      E(BOND)=3.830      E(ANGL)=18.665     |
 | E(IMPR)=3.372      E(VDW )=17.465     E(CDIH)=11.478     E(NOE )=56.186     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.822    grad(E)=0.429      E(BOND)=3.868      E(ANGL)=18.682     |
 | E(IMPR)=3.380      E(VDW )=17.350     E(CDIH)=11.403     E(NOE )=56.138     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.684    grad(E)=0.361      E(BOND)=3.822      E(ANGL)=18.603     |
 | E(IMPR)=3.403      E(VDW )=17.197     E(CDIH)=11.592     E(NOE )=56.067     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.587    grad(E)=0.311      E(BOND)=3.801      E(ANGL)=18.656     |
 | E(IMPR)=3.369      E(VDW )=17.173     E(CDIH)=11.653     E(NOE )=55.934     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.534    grad(E)=0.135      E(BOND)=3.802      E(ANGL)=18.616     |
 | E(IMPR)=3.341      E(VDW )=17.179     E(CDIH)=11.606     E(NOE )=55.990     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.456    grad(E)=0.253      E(BOND)=3.797      E(ANGL)=18.558     |
 | E(IMPR)=3.343      E(VDW )=17.034     E(CDIH)=11.332     E(NOE )=56.392     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.410    grad(E)=0.272      E(BOND)=3.768      E(ANGL)=18.601     |
 | E(IMPR)=3.340      E(VDW )=16.989     E(CDIH)=11.365     E(NOE )=56.347     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.381    grad(E)=0.200      E(BOND)=3.738      E(ANGL)=18.621     |
 | E(IMPR)=3.290      E(VDW )=16.934     E(CDIH)=11.405     E(NOE )=56.394     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.337    grad(E)=0.255      E(BOND)=3.784      E(ANGL)=18.509     |
 | E(IMPR)=3.301      E(VDW )=16.919     E(CDIH)=11.406     E(NOE )=56.418     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.298    grad(E)=0.237      E(BOND)=3.775      E(ANGL)=18.462     |
 | E(IMPR)=3.329      E(VDW )=16.838     E(CDIH)=11.325     E(NOE )=56.570     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.248    grad(E)=0.216      E(BOND)=3.709      E(ANGL)=18.468     |
 | E(IMPR)=3.293      E(VDW )=16.829     E(CDIH)=11.176     E(NOE )=56.774     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.188    grad(E)=0.281      E(BOND)=3.700      E(ANGL)=18.595     |
 | E(IMPR)=3.285      E(VDW )=16.886     E(CDIH)=11.074     E(NOE )=56.647     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.110    grad(E)=0.306      E(BOND)=3.639      E(ANGL)=18.588     |
 | E(IMPR)=3.275      E(VDW )=16.820     E(CDIH)=11.251     E(NOE )=56.536     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.053    grad(E)=0.235      E(BOND)=3.639      E(ANGL)=18.615     |
 | E(IMPR)=3.233      E(VDW )=16.682     E(CDIH)=11.334     E(NOE )=56.550     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.004    grad(E)=0.213      E(BOND)=3.709      E(ANGL)=18.405     |
 | E(IMPR)=3.266      E(VDW )=16.775     E(CDIH)=11.307     E(NOE )=56.541     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.968    grad(E)=0.197      E(BOND)=3.722      E(ANGL)=18.413     |
 | E(IMPR)=3.287      E(VDW )=16.738     E(CDIH)=11.330     E(NOE )=56.478     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.922    grad(E)=0.369      E(BOND)=3.653      E(ANGL)=18.329     |
 | E(IMPR)=3.247      E(VDW )=16.752     E(CDIH)=11.473     E(NOE )=56.468     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.079 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.079  E(NOE)=  41.456

 NOEPRI: RMS diff. =   0.083,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.083,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.831215E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.259  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.806
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.994  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.768
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.801
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.80116     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.366474E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.493
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.492567     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.386
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.386108     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_35.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_35.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    36.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.151743447E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.09684      0.17715      0.28072
         ang. mom. [amu A/ps]  :   8441.02308 -85082.53398  33196.35807
         kin. ener. [Kcal/mol] :      3.84343
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1553.874        E(kin)=774.345       temperature=965.721    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1975.699        E(kin)=812.385       temperature=1013.162   |
 | Etotal =1163.315   grad(E)=60.061     E(BOND)=223.041    E(ANGL)=388.140    |
 | E(IMPR)=81.766     E(VDW )=11.982     E(CDIH)=159.977    E(NOE )=298.408    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1869.222        E(kin)=823.962       temperature=1027.599   |
 | Etotal =1045.261   grad(E)=58.837     E(BOND)=208.572    E(ANGL)=363.736    |
 | E(IMPR)=77.366     E(VDW )=14.035     E(CDIH)=118.137    E(NOE )=263.414    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1738.643        E(kin)=802.109       temperature=1000.346   |
 | Etotal =936.534    grad(E)=58.425     E(BOND)=216.639    E(ANGL)=361.589    |
 | E(IMPR)=76.525     E(VDW )=19.073     E(CDIH)=106.297    E(NOE )=156.411    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1726.960        E(kin)=770.211       temperature=960.565    |
 | Etotal =956.749    grad(E)=55.956     E(BOND)=214.271    E(ANGL)=351.459    |
 | E(IMPR)=86.489     E(VDW )=22.060     E(CDIH)=114.136    E(NOE )=168.333    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1792.462        E(kin)=821.963       temperature=1025.107   |
 | Etotal =970.498    grad(E)=58.431     E(BOND)=241.159    E(ANGL)=324.448    |
 | E(IMPR)=94.418     E(VDW )=22.084     E(CDIH)=114.868    E(NOE )=173.522    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1686.770        E(kin)=815.413       temperature=1016.939   |
 | Etotal =871.357    grad(E)=56.636     E(BOND)=203.208    E(ANGL)=332.988    |
 | E(IMPR)=67.476     E(VDW )=20.905     E(CDIH)=92.808     E(NOE )=153.972    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1682.522        E(kin)=798.045       temperature=995.278    |
 | Etotal =884.477    grad(E)=54.136     E(BOND)=196.211    E(ANGL)=371.018    |
 | E(IMPR)=70.244     E(VDW )=21.481     E(CDIH)=86.459     E(NOE )=139.065    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1706.327        E(kin)=783.016       temperature=976.534    |
 | Etotal =923.311    grad(E)=57.303     E(BOND)=218.037    E(ANGL)=350.696    |
 | E(IMPR)=86.931     E(VDW )=22.178     E(CDIH)=94.714     E(NOE )=150.756    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1749.710        E(kin)=785.742       temperature=979.934    |
 | Etotal =963.969    grad(E)=57.465     E(BOND)=211.050    E(ANGL)=393.410    |
 | E(IMPR)=94.441     E(VDW )=27.520     E(CDIH)=91.271     E(NOE )=146.276    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1689.962        E(kin)=773.620       temperature=964.816    |
 | Etotal =916.342    grad(E)=56.603     E(BOND)=205.123    E(ANGL)=377.919    |
 | E(IMPR)=112.625    E(VDW )=26.945     E(CDIH)=73.139     E(NOE )=120.590    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1652.629        E(kin)=828.229       temperature=1032.921   |
 | Etotal =824.401    grad(E)=53.793     E(BOND)=188.148    E(ANGL)=317.759    |
 | E(IMPR)=110.026    E(VDW )=28.039     E(CDIH)=61.326     E(NOE )=119.103    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1688.441        E(kin)=726.015       temperature=905.445    |
 | Etotal =962.427    grad(E)=59.233     E(BOND)=213.058    E(ANGL)=397.992    |
 | E(IMPR)=103.872    E(VDW )=25.671     E(CDIH)=76.346     E(NOE )=145.487    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1687.741        E(kin)=756.459       temperature=943.414    |
 | Etotal =931.282    grad(E)=59.055     E(BOND)=219.851    E(ANGL)=381.759    |
 | E(IMPR)=89.078     E(VDW )=25.412     E(CDIH)=94.161     E(NOE )=121.021    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1663.666        E(kin)=775.709       temperature=967.421    |
 | Etotal =887.957    grad(E)=55.854     E(BOND)=220.191    E(ANGL)=359.298    |
 | E(IMPR)=78.066     E(VDW )=22.850     E(CDIH)=73.559     E(NOE )=133.993    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1655.830        E(kin)=791.816       temperature=987.509    |
 | Etotal =864.013    grad(E)=57.608     E(BOND)=216.449    E(ANGL)=321.170    |
 | E(IMPR)=81.743     E(VDW )=20.227     E(CDIH)=88.923     E(NOE )=135.501    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1634.690        E(kin)=808.686       temperature=1008.548   |
 | Etotal =826.004    grad(E)=55.620     E(BOND)=190.746    E(ANGL)=327.023    |
 | E(IMPR)=72.187     E(VDW )=19.523     E(CDIH)=100.987    E(NOE )=115.537    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1701.077        E(kin)=801.419       temperature=999.486    |
 | Etotal =899.658    grad(E)=58.671     E(BOND)=194.341    E(ANGL)=388.667    |
 | E(IMPR)=76.365     E(VDW )=19.907     E(CDIH)=120.719    E(NOE )=99.659     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1717.294        E(kin)=828.235       temperature=1032.929   |
 | Etotal =889.058    grad(E)=56.127     E(BOND)=214.131    E(ANGL)=341.781    |
 | E(IMPR)=87.973     E(VDW )=18.556     E(CDIH)=119.421    E(NOE )=107.196    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1689.252        E(kin)=759.871       temperature=947.669    |
 | Etotal =929.382    grad(E)=57.894     E(BOND)=240.580    E(ANGL)=365.086    |
 | E(IMPR)=78.415     E(VDW )=17.911     E(CDIH)=120.583    E(NOE )=106.806    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1688.264        E(kin)=791.699       temperature=987.363    |
 | Etotal =896.566    grad(E)=58.278     E(BOND)=225.709    E(ANGL)=361.125    |
 | E(IMPR)=82.238     E(VDW )=18.367     E(CDIH)=112.783    E(NOE )=96.344     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1675.067        E(kin)=806.043       temperature=1005.252   |
 | Etotal =869.024    grad(E)=60.230     E(BOND)=214.217    E(ANGL)=385.104    |
 | E(IMPR)=63.310     E(VDW )=18.543     E(CDIH)=111.883    E(NOE )=75.968     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1641.284        E(kin)=836.208       temperature=1042.872   |
 | Etotal =805.077    grad(E)=55.986     E(BOND)=210.790    E(ANGL)=370.158    |
 | E(IMPR)=59.240     E(VDW )=20.174     E(CDIH)=122.116    E(NOE )=22.599     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1671.066        E(kin)=784.881       temperature=978.860    |
 | Etotal =886.185    grad(E)=58.199     E(BOND)=202.203    E(ANGL)=446.519    |
 | E(IMPR)=64.335     E(VDW )=22.197     E(CDIH)=131.155    E(NOE )=19.777     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1709.463        E(kin)=799.105       temperature=996.599    |
 | Etotal =910.358    grad(E)=58.998     E(BOND)=220.881    E(ANGL)=399.221    |
 | E(IMPR)=92.950     E(VDW )=22.579     E(CDIH)=128.460    E(NOE )=46.267     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1652.867        E(kin)=777.489       temperature=969.642    |
 | Etotal =875.378    grad(E)=59.474     E(BOND)=212.633    E(ANGL)=399.568    |
 | E(IMPR)=70.807     E(VDW )=24.628     E(CDIH)=112.671    E(NOE )=55.071     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1649.676        E(kin)=767.690       temperature=957.421    |
 | Etotal =881.986    grad(E)=58.917     E(BOND)=218.326    E(ANGL)=404.221    |
 | E(IMPR)=111.639    E(VDW )=24.925     E(CDIH)=104.539    E(NOE )=18.337     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1637.211        E(kin)=814.560       temperature=1015.875   |
 | Etotal =822.651    grad(E)=58.059     E(BOND)=214.173    E(ANGL)=380.058    |
 | E(IMPR)=77.234     E(VDW )=22.695     E(CDIH)=100.150    E(NOE )=28.341     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1564.651        E(kin)=765.815       temperature=955.082    |
 | Etotal =798.836    grad(E)=55.066     E(BOND)=186.266    E(ANGL)=383.491    |
 | E(IMPR)=96.928     E(VDW )=21.280     E(CDIH)=86.003     E(NOE )=24.869     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1604.726        E(kin)=795.324       temperature=991.885    |
 | Etotal =809.402    grad(E)=56.615     E(BOND)=224.697    E(ANGL)=352.113    |
 | E(IMPR)=86.572     E(VDW )=20.892     E(CDIH)=78.555     E(NOE )=46.573     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1601.981        E(kin)=785.494       temperature=979.625    |
 | Etotal =816.486    grad(E)=58.141     E(BOND)=232.726    E(ANGL)=389.005    |
 | E(IMPR)=67.121     E(VDW )=23.427     E(CDIH)=86.899     E(NOE )=17.309     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1617.426        E(kin)=755.262       temperature=941.921    |
 | Etotal =862.164    grad(E)=56.638     E(BOND)=235.027    E(ANGL)=368.302    |
 | E(IMPR)=95.018     E(VDW )=26.518     E(CDIH)=101.996    E(NOE )=35.302     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1671.365        E(kin)=789.985       temperature=985.226    |
 | Etotal =881.380    grad(E)=58.713     E(BOND)=221.375    E(ANGL)=386.050    |
 | E(IMPR)=110.105    E(VDW )=28.603     E(CDIH)=91.278     E(NOE )=43.968     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1675.749        E(kin)=801.278       temperature=999.309    |
 | Etotal =874.471    grad(E)=57.531     E(BOND)=208.972    E(ANGL)=451.760    |
 | E(IMPR)=76.961     E(VDW )=30.715     E(CDIH)=81.806     E(NOE )=24.258     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1670.467        E(kin)=792.025       temperature=987.770    |
 | Etotal =878.442    grad(E)=58.741     E(BOND)=212.974    E(ANGL)=418.295    |
 | E(IMPR)=83.272     E(VDW )=34.424     E(CDIH)=75.595     E(NOE )=53.883     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1681.419        E(kin)=774.953       temperature=966.478    |
 | Etotal =906.466    grad(E)=57.878     E(BOND)=210.442    E(ANGL)=438.499    |
 | E(IMPR)=119.207    E(VDW )=35.027     E(CDIH)=79.996     E(NOE )=23.296     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1671.717        E(kin)=823.000       temperature=1026.400   |
 | Etotal =848.717    grad(E)=60.106     E(BOND)=229.914    E(ANGL)=394.317    |
 | E(IMPR)=96.228     E(VDW )=37.510     E(CDIH)=70.105     E(NOE )=20.643     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1643.753        E(kin)=837.470       temperature=1044.446   |
 | Etotal =806.284    grad(E)=57.396     E(BOND)=205.929    E(ANGL)=353.608    |
 | E(IMPR)=75.432     E(VDW )=36.478     E(CDIH)=72.458     E(NOE )=62.378     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1598.760        E(kin)=813.493       temperature=1014.544   |
 | Etotal =785.266    grad(E)=57.674     E(BOND)=202.321    E(ANGL)=377.099    |
 | E(IMPR)=70.413     E(VDW )=36.663     E(CDIH)=74.649     E(NOE )=24.122     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1605.316        E(kin)=811.808       temperature=1012.441   |
 | Etotal =793.508    grad(E)=58.087     E(BOND)=197.983    E(ANGL)=372.778    |
 | E(IMPR)=70.101     E(VDW )=40.368     E(CDIH)=87.311     E(NOE )=24.968     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1602.305        E(kin)=819.282       temperature=1021.763   |
 | Etotal =783.023    grad(E)=57.890     E(BOND)=195.490    E(ANGL)=345.770    |
 | E(IMPR)=97.832     E(VDW )=41.137     E(CDIH)=84.653     E(NOE )=18.141     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1636.111        E(kin)=798.431       temperature=995.760    |
 | Etotal =837.679    grad(E)=60.091     E(BOND)=204.839    E(ANGL)=384.154    |
 | E(IMPR)=82.488     E(VDW )=40.147     E(CDIH)=81.971     E(NOE )=44.079     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1668.365        E(kin)=789.518       temperature=984.643    |
 | Etotal =878.847    grad(E)=61.910     E(BOND)=249.839    E(ANGL)=358.175    |
 | E(IMPR)=94.929     E(VDW )=39.776     E(CDIH)=90.203     E(NOE )=45.925     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1671.154        E(kin)=823.906       temperature=1027.530   |
 | Etotal =847.248    grad(E)=59.155     E(BOND)=217.785    E(ANGL)=355.077    |
 | E(IMPR)=109.961    E(VDW )=41.240     E(CDIH)=90.139     E(NOE )=33.046     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1687.496        E(kin)=774.044       temperature=965.344    |
 | Etotal =913.452    grad(E)=61.743     E(BOND)=276.849    E(ANGL)=408.695    |
 | E(IMPR)=81.181     E(VDW )=42.279     E(CDIH)=72.435     E(NOE )=32.014     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1674.920        E(kin)=732.754       temperature=913.851    |
 | Etotal =942.166    grad(E)=65.119     E(BOND)=283.193    E(ANGL)=390.031    |
 | E(IMPR)=106.392    E(VDW )=39.808     E(CDIH)=57.903     E(NOE )=64.840     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1693.911        E(kin)=809.612       temperature=1009.704   |
 | Etotal =884.299    grad(E)=60.947     E(BOND)=259.058    E(ANGL)=367.387    |
 | E(IMPR)=88.507     E(VDW )=38.141     E(CDIH)=69.641     E(NOE )=61.565     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1661.786        E(kin)=835.696       temperature=1042.234   |
 | Etotal =826.091    grad(E)=60.139     E(BOND)=231.067    E(ANGL)=339.327    |
 | E(IMPR)=78.042     E(VDW )=37.709     E(CDIH)=75.936     E(NOE )=64.010     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1643.269        E(kin)=786.097       temperature=980.377    |
 | Etotal =857.172    grad(E)=61.090     E(BOND)=244.809    E(ANGL)=382.075    |
 | E(IMPR)=88.632     E(VDW )=38.148     E(CDIH)=67.222     E(NOE )=36.285     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1642.035        E(kin)=778.177       temperature=970.499    |
 | Etotal =863.859    grad(E)=64.082     E(BOND)=256.423    E(ANGL)=387.249    |
 | E(IMPR)=89.957     E(VDW )=37.530     E(CDIH)=63.579     E(NOE )=29.121     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1644.913        E(kin)=770.594       temperature=961.042    |
 | Etotal =874.319    grad(E)=63.297     E(BOND)=275.552    E(ANGL)=396.653    |
 | E(IMPR)=78.737     E(VDW )=38.032     E(CDIH)=69.799     E(NOE )=15.547     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1634.831        E(kin)=779.091       temperature=971.640    |
 | Etotal =855.739    grad(E)=61.576     E(BOND)=243.917    E(ANGL)=387.557    |
 | E(IMPR)=94.403     E(VDW )=37.815     E(CDIH)=64.926     E(NOE )=27.123     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1622.280        E(kin)=798.298       temperature=995.593    |
 | Etotal =823.982    grad(E)=62.087     E(BOND)=225.602    E(ANGL)=361.933    |
 | E(IMPR)=113.110    E(VDW )=36.290     E(CDIH)=63.450     E(NOE )=23.598     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1627.814        E(kin)=790.152       temperature=985.434    |
 | Etotal =837.663    grad(E)=61.015     E(BOND)=240.060    E(ANGL)=382.687    |
 | E(IMPR)=87.150     E(VDW )=31.877     E(CDIH)=64.126     E(NOE )=31.763     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1628.414        E(kin)=847.330       temperature=1056.743   |
 | Etotal =781.083    grad(E)=60.609     E(BOND)=244.574    E(ANGL)=308.597    |
 | E(IMPR)=80.946     E(VDW )=31.301     E(CDIH)=77.301     E(NOE )=38.366     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1605.178        E(kin)=808.761       temperature=1008.642   |
 | Etotal =796.417    grad(E)=63.453     E(BOND)=243.067    E(ANGL)=347.186    |
 | E(IMPR)=82.040     E(VDW )=32.843     E(CDIH)=55.687     E(NOE )=35.594     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1610.301        E(kin)=790.742       temperature=986.170    |
 | Etotal =819.559    grad(E)=62.878     E(BOND)=258.838    E(ANGL)=370.996    |
 | E(IMPR)=71.361     E(VDW )=34.266     E(CDIH)=57.584     E(NOE )=26.515     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1595.157        E(kin)=772.378       temperature=963.267    |
 | Etotal =822.779    grad(E)=63.884     E(BOND)=239.493    E(ANGL)=373.045    |
 | E(IMPR)=78.085     E(VDW )=35.881     E(CDIH)=71.848     E(NOE )=24.428     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1654.616        E(kin)=802.680       temperature=1001.059   |
 | Etotal =851.936    grad(E)=62.942     E(BOND)=237.700    E(ANGL)=385.500    |
 | E(IMPR)=84.396     E(VDW )=31.184     E(CDIH)=83.114     E(NOE )=30.042     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1608.165        E(kin)=830.865       temperature=1036.209   |
 | Etotal =777.300    grad(E)=59.377     E(BOND)=228.996    E(ANGL)=360.383    |
 | E(IMPR)=58.410     E(VDW )=28.202     E(CDIH)=67.763     E(NOE )=33.545     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1663.500        E(kin)=776.399       temperature=968.282    |
 | Etotal =887.101    grad(E)=63.773     E(BOND)=274.040    E(ANGL)=396.954    |
 | E(IMPR)=98.597     E(VDW )=23.438     E(CDIH)=69.552     E(NOE )=24.520     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1638.929        E(kin)=862.701       temperature=1075.913   |
 | Etotal =776.228    grad(E)=61.656     E(BOND)=248.084    E(ANGL)=331.504    |
 | E(IMPR)=68.114     E(VDW )=18.764     E(CDIH)=74.011     E(NOE )=35.751     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1606.586        E(kin)=780.684       temperature=973.626    |
 | Etotal =825.902    grad(E)=63.134     E(BOND)=277.941    E(ANGL)=337.680    |
 | E(IMPR)=68.065     E(VDW )=16.940     E(CDIH)=71.271     E(NOE )=54.005     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1630.783        E(kin)=797.717       temperature=994.869    |
 | Etotal =833.065    grad(E)=64.143     E(BOND)=246.780    E(ANGL)=363.540    |
 | E(IMPR)=97.098     E(VDW )=18.125     E(CDIH)=75.490     E(NOE )=32.033     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1607.548        E(kin)=837.800       temperature=1044.858   |
 | Etotal =769.748    grad(E)=61.107     E(BOND)=244.593    E(ANGL)=337.815    |
 | E(IMPR)=71.683     E(VDW )=19.334     E(CDIH)=60.264     E(NOE )=36.059     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1607.354        E(kin)=845.357       temperature=1054.282   |
 | Etotal =761.997    grad(E)=60.661     E(BOND)=217.499    E(ANGL)=370.121    |
 | E(IMPR)=64.597     E(VDW )=21.385     E(CDIH)=59.912     E(NOE )=28.483     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1589.197        E(kin)=786.274       temperature=980.598    |
 | Etotal =802.923    grad(E)=62.733     E(BOND)=247.502    E(ANGL)=352.231    |
 | E(IMPR)=72.085     E(VDW )=25.039     E(CDIH)=70.948     E(NOE )=35.118     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1607.229        E(kin)=800.425       temperature=998.246    |
 | Etotal =806.804    grad(E)=64.844     E(BOND)=272.851    E(ANGL)=331.884    |
 | E(IMPR)=81.729     E(VDW )=29.528     E(CDIH)=73.427     E(NOE )=17.385     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1630.076        E(kin)=789.866       temperature=985.078    |
 | Etotal =840.210    grad(E)=66.009     E(BOND)=259.755    E(ANGL)=375.582    |
 | E(IMPR)=81.350     E(VDW )=34.146     E(CDIH)=70.539     E(NOE )=18.839     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1623.871        E(kin)=814.971       temperature=1016.387   |
 | Etotal =808.901    grad(E)=61.002     E(BOND)=216.916    E(ANGL)=357.715    |
 | E(IMPR)=86.021     E(VDW )=36.059     E(CDIH)=72.747     E(NOE )=39.443     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1642.235        E(kin)=824.946       temperature=1028.826   |
 | Etotal =817.289    grad(E)=62.087     E(BOND)=212.432    E(ANGL)=375.149    |
 | E(IMPR)=104.104    E(VDW )=37.058     E(CDIH)=63.604     E(NOE )=24.942     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1628.152        E(kin)=801.003       temperature=998.967    |
 | Etotal =827.149    grad(E)=62.541     E(BOND)=218.359    E(ANGL)=387.761    |
 | E(IMPR)=90.602     E(VDW )=35.486     E(CDIH)=66.288     E(NOE )=28.652     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1590.544        E(kin)=800.737       temperature=998.635    |
 | Etotal =789.806    grad(E)=61.496     E(BOND)=260.714    E(ANGL)=325.336    |
 | E(IMPR)=66.844     E(VDW )=32.526     E(CDIH)=88.777     E(NOE )=15.609     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1605.300        E(kin)=832.251       temperature=1037.938   |
 | Etotal =773.049    grad(E)=62.344     E(BOND)=230.727    E(ANGL)=343.778    |
 | E(IMPR)=79.739     E(VDW )=27.715     E(CDIH)=73.368     E(NOE )=17.721     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1591.922        E(kin)=751.958       temperature=937.800    |
 | Etotal =839.964    grad(E)=64.911     E(BOND)=283.095    E(ANGL)=361.327    |
 | E(IMPR)=78.145     E(VDW )=26.609     E(CDIH)=71.422     E(NOE )=19.367     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1563.286        E(kin)=771.111       temperature=961.687    |
 | Etotal =792.175    grad(E)=62.526     E(BOND)=211.640    E(ANGL)=393.836    |
 | E(IMPR)=65.954     E(VDW )=23.707     E(CDIH)=75.805     E(NOE )=21.235     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1556.181        E(kin)=799.265       temperature=996.799    |
 | Etotal =756.916    grad(E)=60.861     E(BOND)=206.697    E(ANGL)=378.830    |
 | E(IMPR)=55.576     E(VDW )=22.353     E(CDIH)=65.819     E(NOE )=27.640     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1566.626        E(kin)=775.668       temperature=967.370    |
 | Etotal =790.959    grad(E)=62.814     E(BOND)=251.670    E(ANGL)=330.926    |
 | E(IMPR)=79.360     E(VDW )=22.757     E(CDIH)=72.860     E(NOE )=33.387     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1601.596        E(kin)=793.360       temperature=989.434    |
 | Etotal =808.236    grad(E)=61.857     E(BOND)=234.198    E(ANGL)=380.135    |
 | E(IMPR)=75.868     E(VDW )=22.825     E(CDIH)=84.283     E(NOE )=10.927     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1586.510        E(kin)=803.349       temperature=1001.893   |
 | Etotal =783.160    grad(E)=63.643     E(BOND)=250.218    E(ANGL)=347.657    |
 | E(IMPR)=59.193     E(VDW )=22.610     E(CDIH)=75.786     E(NOE )=27.697     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1603.048        E(kin)=753.330       temperature=939.512    |
 | Etotal =849.718    grad(E)=63.626     E(BOND)=249.136    E(ANGL)=385.968    |
 | E(IMPR)=100.343    E(VDW )=22.661     E(CDIH)=65.266     E(NOE )=26.345     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1624.848        E(kin)=818.695       temperature=1021.031   |
 | Etotal =806.153    grad(E)=62.670     E(BOND)=226.524    E(ANGL)=347.741    |
 | E(IMPR)=91.317     E(VDW )=23.445     E(CDIH)=81.762     E(NOE )=35.364     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1619.912        E(kin)=830.473       temperature=1035.721   |
 | Etotal =789.438    grad(E)=59.510     E(BOND)=238.593    E(ANGL)=356.844    |
 | E(IMPR)=71.642     E(VDW )=24.408     E(CDIH)=78.622     E(NOE )=19.329     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1600.633        E(kin)=819.774       temperature=1022.377   |
 | Etotal =780.859    grad(E)=62.926     E(BOND)=236.111    E(ANGL)=339.465    |
 | E(IMPR)=93.972     E(VDW )=22.743     E(CDIH)=59.115     E(NOE )=29.453     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1603.458        E(kin)=792.624       temperature=988.517    |
 | Etotal =810.834    grad(E)=63.305     E(BOND)=218.651    E(ANGL)=400.552    |
 | E(IMPR)=80.418     E(VDW )=22.145     E(CDIH)=61.654     E(NOE )=27.414     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1604.890        E(kin)=776.908       temperature=968.916    |
 | Etotal =827.982    grad(E)=63.859     E(BOND)=244.280    E(ANGL)=396.563    |
 | E(IMPR)=89.592     E(VDW )=22.663     E(CDIH)=57.662     E(NOE )=17.224     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1589.379        E(kin)=835.503       temperature=1041.993   |
 | Etotal =753.876    grad(E)=62.618     E(BOND)=256.676    E(ANGL)=335.002    |
 | E(IMPR)=68.085     E(VDW )=22.990     E(CDIH)=56.181     E(NOE )=14.943     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1579.274        E(kin)=782.963       temperature=976.468    |
 | Etotal =796.312    grad(E)=63.948     E(BOND)=257.037    E(ANGL)=348.606    |
 | E(IMPR)=92.002     E(VDW )=22.881     E(CDIH)=54.342     E(NOE )=21.444     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1603.000        E(kin)=802.586       temperature=1000.941   |
 | Etotal =800.414    grad(E)=61.693     E(BOND)=245.033    E(ANGL)=356.803    |
 | E(IMPR)=72.979     E(VDW )=25.678     E(CDIH)=68.921     E(NOE )=30.999     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1638.893        E(kin)=779.406       temperature=972.032    |
 | Etotal =859.487    grad(E)=64.618     E(BOND)=273.103    E(ANGL)=366.996    |
 | E(IMPR)=100.058    E(VDW )=26.273     E(CDIH)=61.777     E(NOE )=31.280     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1641.200        E(kin)=825.038       temperature=1028.942   |
 | Etotal =816.162    grad(E)=65.346     E(BOND)=293.191    E(ANGL)=329.131    |
 | E(IMPR)=84.108     E(VDW )=23.941     E(CDIH)=69.831     E(NOE )=15.961     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1618.887        E(kin)=779.206       temperature=971.783    |
 | Etotal =839.680    grad(E)=65.637     E(BOND)=282.043    E(ANGL)=372.490    |
 | E(IMPR)=71.596     E(VDW )=20.894     E(CDIH)=69.102     E(NOE )=23.556     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1618.053        E(kin)=800.158       temperature=997.912    |
 | Etotal =817.896    grad(E)=63.048     E(BOND)=258.933    E(ANGL)=352.829    |
 | E(IMPR)=103.156    E(VDW )=17.814     E(CDIH)=48.735     E(NOE )=36.429     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1592.976        E(kin)=820.476       temperature=1023.252   |
 | Etotal =772.500    grad(E)=63.457     E(BOND)=260.770    E(ANGL)=338.801    |
 | E(IMPR)=86.536     E(VDW )=15.653     E(CDIH)=51.539     E(NOE )=19.201     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1612.697        E(kin)=782.788       temperature=976.250    |
 | Etotal =829.908    grad(E)=64.228     E(BOND)=264.418    E(ANGL)=400.569    |
 | E(IMPR)=76.097     E(VDW )=15.208     E(CDIH)=54.697     E(NOE )=18.920     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1633.618        E(kin)=834.332       temperature=1040.533   |
 | Etotal =799.286    grad(E)=60.721     E(BOND)=227.294    E(ANGL)=388.996    |
 | E(IMPR)=75.157     E(VDW )=15.276     E(CDIH)=58.718     E(NOE )=33.845     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1641.798        E(kin)=828.839       temperature=1033.683   |
 | Etotal =812.959    grad(E)=63.288     E(BOND)=253.141    E(ANGL)=373.352    |
 | E(IMPR)=69.659     E(VDW )=16.750     E(CDIH)=69.095     E(NOE )=30.962     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1627.691        E(kin)=789.060       temperature=984.073    |
 | Etotal =838.630    grad(E)=64.029     E(BOND)=265.356    E(ANGL)=377.016    |
 | E(IMPR)=80.085     E(VDW )=19.088     E(CDIH)=65.077     E(NOE )=32.007     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1648.029        E(kin)=830.257       temperature=1035.451   |
 | Etotal =817.772    grad(E)=62.204     E(BOND)=235.606    E(ANGL)=398.637    |
 | E(IMPR)=74.235     E(VDW )=21.719     E(CDIH)=63.989     E(NOE )=23.586     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1638.915        E(kin)=790.316       temperature=985.638    |
 | Etotal =848.600    grad(E)=64.967     E(BOND)=245.434    E(ANGL)=400.187    |
 | E(IMPR)=97.278     E(VDW )=19.969     E(CDIH)=58.868     E(NOE )=26.864     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1634.983        E(kin)=829.906       temperature=1035.013   |
 | Etotal =805.077    grad(E)=63.430     E(BOND)=258.650    E(ANGL)=361.096    |
 | E(IMPR)=86.812     E(VDW )=16.369     E(CDIH)=62.108     E(NOE )=20.041     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1632.033        E(kin)=821.523       temperature=1024.558   |
 | Etotal =810.510    grad(E)=63.931     E(BOND)=264.198    E(ANGL)=366.552    |
 | E(IMPR)=77.094     E(VDW )=15.659     E(CDIH)=57.535     E(NOE )=29.472     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1628.808        E(kin)=862.914       temperature=1076.179   |
 | Etotal =765.894    grad(E)=60.427     E(BOND)=215.509    E(ANGL)=375.425    |
 | E(IMPR)=66.824     E(VDW )=15.716     E(CDIH)=56.644     E(NOE )=35.776     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1636.848        E(kin)=799.825       temperature=997.498    |
 | Etotal =837.022    grad(E)=62.610     E(BOND)=258.056    E(ANGL)=369.405    |
 | E(IMPR)=93.701     E(VDW )=14.193     E(CDIH)=76.881     E(NOE )=24.787     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1623.455        E(kin)=769.662       temperature=959.880    |
 | Etotal =853.793    grad(E)=66.552     E(BOND)=276.578    E(ANGL)=391.890    |
 | E(IMPR)=63.921     E(VDW )=17.985     E(CDIH)=82.439     E(NOE )=20.980     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1586.040        E(kin)=820.277       temperature=1023.005   |
 | Etotal =765.762    grad(E)=61.225     E(BOND)=213.736    E(ANGL)=370.704    |
 | E(IMPR)=94.331     E(VDW )=17.840     E(CDIH)=53.727     E(NOE )=15.425     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1625.188        E(kin)=829.157       temperature=1034.079   |
 | Etotal =796.031    grad(E)=62.596     E(BOND)=231.447    E(ANGL)=383.767    |
 | E(IMPR)=92.288     E(VDW )=19.985     E(CDIH)=49.210     E(NOE )=19.334     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1656.498        E(kin)=814.679       temperature=1016.022   |
 | Etotal =841.819    grad(E)=64.336     E(BOND)=270.537    E(ANGL)=399.505    |
 | E(IMPR)=78.633     E(VDW )=20.883     E(CDIH)=45.102     E(NOE )=27.159     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1585.125        E(kin)=802.826       temperature=1001.241   |
 | Etotal =782.299    grad(E)=62.427     E(BOND)=262.288    E(ANGL)=335.563    |
 | E(IMPR)=90.533     E(VDW )=19.941     E(CDIH)=49.254     E(NOE )=24.719     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1611.202        E(kin)=809.457       temperature=1009.510   |
 | Etotal =801.745    grad(E)=64.229     E(BOND)=269.739    E(ANGL)=358.191    |
 | E(IMPR)=80.943     E(VDW )=19.486     E(CDIH)=54.453     E(NOE )=18.932     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1613.714        E(kin)=782.471       temperature=975.854    |
 | Etotal =831.243    grad(E)=63.247     E(BOND)=280.025    E(ANGL)=379.233    |
 | E(IMPR)=70.539     E(VDW )=18.768     E(CDIH)=55.202     E(NOE )=27.475     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1605.543        E(kin)=788.540       temperature=983.423    |
 | Etotal =817.004    grad(E)=64.438     E(BOND)=265.578    E(ANGL)=350.507    |
 | E(IMPR)=97.870     E(VDW )=20.777     E(CDIH)=67.330     E(NOE )=14.942     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1622.398        E(kin)=814.381       temperature=1015.650   |
 | Etotal =808.018    grad(E)=63.625     E(BOND)=253.714    E(ANGL)=354.666    |
 | E(IMPR)=83.470     E(VDW )=20.982     E(CDIH)=69.992     E(NOE )=25.192     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1608.504        E(kin)=808.838       temperature=1008.738   |
 | Etotal =799.666    grad(E)=62.198     E(BOND)=289.185    E(ANGL)=323.998    |
 | E(IMPR)=83.683     E(VDW )=19.630     E(CDIH)=50.335     E(NOE )=32.836     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1614.001        E(kin)=764.797       temperature=953.813    |
 | Etotal =849.204    grad(E)=67.049     E(BOND)=296.567    E(ANGL)=369.648    |
 | E(IMPR)=79.473     E(VDW )=19.601     E(CDIH)=50.475     E(NOE )=33.439     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1601.359        E(kin)=793.420       temperature=989.510    |
 | Etotal =807.939    grad(E)=64.933     E(BOND)=276.273    E(ANGL)=333.469    |
 | E(IMPR)=92.751     E(VDW )=19.645     E(CDIH)=59.108     E(NOE )=26.692     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1581.028        E(kin)=729.444       temperature=909.723    |
 | Etotal =851.584    grad(E)=65.773     E(BOND)=304.706    E(ANGL)=364.689    |
 | E(IMPR)=87.766     E(VDW )=20.762     E(CDIH)=46.153     E(NOE )=27.508     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1613.268        E(kin)=794.335       temperature=990.651    |
 | Etotal =818.933    grad(E)=67.777     E(BOND)=272.338    E(ANGL)=382.685    |
 | E(IMPR)=69.900     E(VDW )=22.277     E(CDIH)=41.771     E(NOE )=29.961     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1597.375        E(kin)=823.230       temperature=1026.687   |
 | Etotal =774.145    grad(E)=65.470     E(BOND)=257.561    E(ANGL)=354.232    |
 | E(IMPR)=69.988     E(VDW )=24.010     E(CDIH)=48.926     E(NOE )=19.428     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1603.086        E(kin)=844.441       temperature=1053.141   |
 | Etotal =758.644    grad(E)=60.846     E(BOND)=243.799    E(ANGL)=320.489    |
 | E(IMPR)=83.195     E(VDW )=23.061     E(CDIH)=55.159     E(NOE )=32.942     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1588.858        E(kin)=773.420       temperature=964.567    |
 | Etotal =815.438    grad(E)=67.051     E(BOND)=254.523    E(ANGL)=396.095    |
 | E(IMPR)=69.008     E(VDW )=22.577     E(CDIH)=47.302     E(NOE )=25.934     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1616.600        E(kin)=792.913       temperature=988.878    |
 | Etotal =823.687    grad(E)=66.391     E(BOND)=283.647    E(ANGL)=369.390    |
 | E(IMPR)=76.924     E(VDW )=20.870     E(CDIH)=46.841     E(NOE )=26.015     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1608.431        E(kin)=835.148       temperature=1041.551   |
 | Etotal =773.283    grad(E)=64.646     E(BOND)=264.396    E(ANGL)=317.564    |
 | E(IMPR)=96.464     E(VDW )=21.497     E(CDIH)=48.290     E(NOE )=25.071     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1620.928        E(kin)=812.446       temperature=1013.238   |
 | Etotal =808.482    grad(E)=68.782     E(BOND)=296.026    E(ANGL)=355.241    |
 | E(IMPR)=65.574     E(VDW )=23.230     E(CDIH)=43.033     E(NOE )=25.378     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1628.623        E(kin)=782.063       temperature=975.346    |
 | Etotal =846.560    grad(E)=69.036     E(BOND)=273.098    E(ANGL)=379.576    |
 | E(IMPR)=93.098     E(VDW )=25.026     E(CDIH)=37.119     E(NOE )=38.643     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1617.827        E(kin)=802.249       temperature=1000.521   |
 | Etotal =815.578    grad(E)=65.362     E(BOND)=267.100    E(ANGL)=376.022    |
 | E(IMPR)=69.406     E(VDW )=27.396     E(CDIH)=40.675     E(NOE )=34.979     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1590.955        E(kin)=795.901       temperature=992.603    |
 | Etotal =795.054    grad(E)=67.075     E(BOND)=274.946    E(ANGL)=356.911    |
 | E(IMPR)=70.674     E(VDW )=24.649     E(CDIH)=41.378     E(NOE )=26.497     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1612.531        E(kin)=796.689       temperature=993.586    |
 | Etotal =815.843    grad(E)=66.118     E(BOND)=293.162    E(ANGL)=348.278    |
 | E(IMPR)=80.014     E(VDW )=22.859     E(CDIH)=47.108     E(NOE )=24.421     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1589.271        E(kin)=835.091       temperature=1041.480   |
 | Etotal =754.180    grad(E)=65.599     E(BOND)=266.848    E(ANGL)=346.426    |
 | E(IMPR)=54.915     E(VDW )=19.783     E(CDIH)=48.443     E(NOE )=17.764     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1575.755        E(kin)=807.534       temperature=1007.112   |
 | Etotal =768.221    grad(E)=64.180     E(BOND)=260.823    E(ANGL)=328.636    |
 | E(IMPR)=81.324     E(VDW )=19.655     E(CDIH)=53.461     E(NOE )=24.322     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1590.507        E(kin)=829.631       temperature=1034.670   |
 | Etotal =760.876    grad(E)=65.150     E(BOND)=265.638    E(ANGL)=339.273    |
 | E(IMPR)=60.366     E(VDW )=19.607     E(CDIH)=47.886     E(NOE )=28.106     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1540.614        E(kin)=823.641       temperature=1027.200   |
 | Etotal =716.973    grad(E)=63.462     E(BOND)=241.042    E(ANGL)=335.161    |
 | E(IMPR)=71.901     E(VDW )=18.580     E(CDIH)=34.119     E(NOE )=16.171     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1540.100        E(kin)=817.675       temperature=1019.759   |
 | Etotal =722.425    grad(E)=62.821     E(BOND)=243.553    E(ANGL)=350.029    |
 | E(IMPR)=69.497     E(VDW )=17.334     E(CDIH)=33.460     E(NOE )=8.552      |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1539.653        E(kin)=824.214       temperature=1027.914   |
 | Etotal =715.439    grad(E)=65.193     E(BOND)=237.182    E(ANGL)=341.780    |
 | E(IMPR)=67.037     E(VDW )=14.795     E(CDIH)=36.134     E(NOE )=18.511     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1538.831        E(kin)=836.567       temperature=1043.321   |
 | Etotal =702.264    grad(E)=60.325     E(BOND)=231.220    E(ANGL)=339.537    |
 | E(IMPR)=70.206     E(VDW )=14.285     E(CDIH)=34.627     E(NOE )=12.388     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1531.722        E(kin)=800.350       temperature=998.153    |
 | Etotal =731.371    grad(E)=66.847     E(BOND)=268.531    E(ANGL)=344.363    |
 | E(IMPR)=64.747     E(VDW )=16.258     E(CDIH)=25.043     E(NOE )=12.430     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1522.554        E(kin)=800.745       temperature=998.645    |
 | Etotal =721.809    grad(E)=62.218     E(BOND)=235.840    E(ANGL)=348.388    |
 | E(IMPR)=77.470     E(VDW )=17.085     E(CDIH)=21.959     E(NOE )=21.067     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1573.007        E(kin)=762.522       temperature=950.976    |
 | Etotal =810.484    grad(E)=68.801     E(BOND)=281.876    E(ANGL)=373.860    |
 | E(IMPR)=71.419     E(VDW )=18.847     E(CDIH)=33.284     E(NOE )=31.198     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1600.304        E(kin)=787.592       temperature=982.242    |
 | Etotal =812.712    grad(E)=67.835     E(BOND)=284.801    E(ANGL)=372.186    |
 | E(IMPR)=65.700     E(VDW )=21.458     E(CDIH)=36.010     E(NOE )=32.557     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1621.407        E(kin)=819.918       temperature=1022.556   |
 | Etotal =801.489    grad(E)=66.952     E(BOND)=251.824    E(ANGL)=374.605    |
 | E(IMPR)=85.062     E(VDW )=22.799     E(CDIH)=48.208     E(NOE )=18.991     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1583.778        E(kin)=873.776       temperature=1089.725   |
 | Etotal =710.002    grad(E)=61.226     E(BOND)=254.653    E(ANGL)=308.898    |
 | E(IMPR)=58.724     E(VDW )=20.127     E(CDIH)=49.280     E(NOE )=18.319     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1584.077        E(kin)=781.920       temperature=975.168    |
 | Etotal =802.157    grad(E)=65.537     E(BOND)=283.326    E(ANGL)=333.912    |
 | E(IMPR)=85.291     E(VDW )=21.128     E(CDIH)=59.833     E(NOE )=18.667     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1557.557        E(kin)=832.199       temperature=1037.872   |
 | Etotal =725.359    grad(E)=62.178     E(BOND)=220.919    E(ANGL)=353.874    |
 | E(IMPR)=73.331     E(VDW )=18.579     E(CDIH)=41.831     E(NOE )=16.825     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1586.539        E(kin)=823.578       temperature=1027.122   |
 | Etotal =762.961    grad(E)=65.593     E(BOND)=277.230    E(ANGL)=319.649    |
 | E(IMPR)=99.987     E(VDW )=16.965     E(CDIH)=29.019     E(NOE )=20.110     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1572.809        E(kin)=782.986       temperature=976.497    |
 | Etotal =789.823    grad(E)=65.329     E(BOND)=240.181    E(ANGL)=394.718    |
 | E(IMPR)=93.050     E(VDW )=16.621     E(CDIH)=33.999     E(NOE )=11.255     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1586.449        E(kin)=777.981       temperature=970.255    |
 | Etotal =808.468    grad(E)=66.604     E(BOND)=273.408    E(ANGL)=362.406    |
 | E(IMPR)=97.617     E(VDW )=16.866     E(CDIH)=40.405     E(NOE )=17.765     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1605.332        E(kin)=786.476       temperature=980.849    |
 | Etotal =818.855    grad(E)=68.196     E(BOND)=265.613    E(ANGL)=389.979    |
 | E(IMPR)=82.239     E(VDW )=16.624     E(CDIH)=44.118     E(NOE )=20.283     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1575.693        E(kin)=803.900       temperature=1002.579   |
 | Etotal =771.793    grad(E)=66.248     E(BOND)=244.007    E(ANGL)=370.155    |
 | E(IMPR)=89.796     E(VDW )=18.339     E(CDIH)=39.420     E(NOE )=10.075     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1574.224        E(kin)=773.590       temperature=964.778    |
 | Etotal =800.634    grad(E)=67.705     E(BOND)=273.246    E(ANGL)=360.953    |
 | E(IMPR)=91.936     E(VDW )=18.295     E(CDIH)=30.874     E(NOE )=25.330     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1565.761        E(kin)=803.511       temperature=1002.094   |
 | Etotal =762.250    grad(E)=65.598     E(BOND)=259.165    E(ANGL)=371.760    |
 | E(IMPR)=67.829     E(VDW )=16.740     E(CDIH)=30.504     E(NOE )=16.253     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1555.661        E(kin)=809.844       temperature=1009.993   |
 | Etotal =745.817    grad(E)=65.035     E(BOND)=238.316    E(ANGL)=352.710    |
 | E(IMPR)=87.568     E(VDW )=17.054     E(CDIH)=29.502     E(NOE )=20.667     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1551.121        E(kin)=825.074       temperature=1028.987   |
 | Etotal =726.047    grad(E)=62.022     E(BOND)=230.561    E(ANGL)=363.889    |
 | E(IMPR)=71.004     E(VDW )=17.596     E(CDIH)=27.558     E(NOE )=15.438     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1562.509        E(kin)=803.758       temperature=1002.403   |
 | Etotal =758.751    grad(E)=66.611     E(BOND)=245.204    E(ANGL)=390.180    |
 | E(IMPR)=64.414     E(VDW )=17.186     E(CDIH)=28.064     E(NOE )=13.702     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1557.216        E(kin)=817.086       temperature=1019.024   |
 | Etotal =740.130    grad(E)=64.108     E(BOND)=244.949    E(ANGL)=345.416    |
 | E(IMPR)=94.000     E(VDW )=18.792     E(CDIH)=25.324     E(NOE )=11.649     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1568.762        E(kin)=772.874       temperature=963.885    |
 | Etotal =795.889    grad(E)=64.993     E(BOND)=249.737    E(ANGL)=402.730    |
 | E(IMPR)=78.173     E(VDW )=21.091     E(CDIH)=30.466     E(NOE )=13.691     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1587.697        E(kin)=820.489       temperature=1023.268   |
 | Etotal =767.208    grad(E)=64.660     E(BOND)=261.638    E(ANGL)=362.734    |
 | E(IMPR)=68.225     E(VDW )=21.393     E(CDIH)=40.180     E(NOE )=13.038     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1577.683        E(kin)=795.196       temperature=991.724    |
 | Etotal =782.487    grad(E)=65.663     E(BOND)=249.292    E(ANGL)=393.697    |
 | E(IMPR)=71.559     E(VDW )=19.808     E(CDIH)=32.561     E(NOE )=15.569     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1571.201        E(kin)=801.145       temperature=999.144    |
 | Etotal =770.056    grad(E)=66.120     E(BOND)=272.172    E(ANGL)=365.976    |
 | E(IMPR)=59.213     E(VDW )=18.679     E(CDIH)=28.342     E(NOE )=25.675     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1573.097        E(kin)=799.051       temperature=996.533    |
 | Etotal =774.045    grad(E)=64.498     E(BOND)=257.244    E(ANGL)=365.662    |
 | E(IMPR)=80.952     E(VDW )=17.001     E(CDIH)=25.240     E(NOE )=27.946     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1567.416        E(kin)=789.067       temperature=984.081    |
 | Etotal =778.348    grad(E)=67.756     E(BOND)=253.428    E(ANGL)=379.372    |
 | E(IMPR)=73.287     E(VDW )=17.452     E(CDIH)=30.168     E(NOE )=24.641     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1566.730        E(kin)=838.306       temperature=1045.489   |
 | Etotal =728.423    grad(E)=63.154     E(BOND)=242.740    E(ANGL)=353.096    |
 | E(IMPR)=56.296     E(VDW )=17.566     E(CDIH)=28.823     E(NOE )=29.903     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1552.391        E(kin)=807.675       temperature=1007.288   |
 | Etotal =744.716    grad(E)=64.956     E(BOND)=244.897    E(ANGL)=386.392    |
 | E(IMPR)=58.044     E(VDW )=16.800     E(CDIH)=25.948     E(NOE )=12.636     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1544.821        E(kin)=815.136       temperature=1016.592   |
 | Etotal =729.685    grad(E)=62.408     E(BOND)=257.169    E(ANGL)=351.964    |
 | E(IMPR)=59.828     E(VDW )=15.815     E(CDIH)=35.661     E(NOE )=9.249      |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1583.994        E(kin)=809.403       temperature=1009.443   |
 | Etotal =774.591    grad(E)=64.917     E(BOND)=246.829    E(ANGL)=369.022    |
 | E(IMPR)=78.610     E(VDW )=17.150     E(CDIH)=40.608     E(NOE )=22.371     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1591.325        E(kin)=804.469       temperature=1003.290   |
 | Etotal =786.855    grad(E)=68.069     E(BOND)=305.263    E(ANGL)=352.461    |
 | E(IMPR)=61.932     E(VDW )=18.450     E(CDIH)=31.338     E(NOE )=17.412     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1587.136        E(kin)=777.566       temperature=969.737    |
 | Etotal =809.571    grad(E)=66.446     E(BOND)=295.359    E(ANGL)=362.952    |
 | E(IMPR)=79.032     E(VDW )=20.135     E(CDIH)=37.889     E(NOE )=14.205     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1605.096        E(kin)=763.306       temperature=951.953    |
 | Etotal =841.790    grad(E)=68.384     E(BOND)=274.386    E(ANGL)=433.502    |
 | E(IMPR)=56.920     E(VDW )=20.242     E(CDIH)=32.078     E(NOE )=24.662     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1620.918        E(kin)=838.234       temperature=1045.399   |
 | Etotal =782.684    grad(E)=66.289     E(BOND)=255.969    E(ANGL)=371.465    |
 | E(IMPR)=76.874     E(VDW )=19.475     E(CDIH)=34.560     E(NOE )=24.341     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1612.692        E(kin)=799.448       temperature=997.027    |
 | Etotal =813.244    grad(E)=68.213     E(BOND)=247.683    E(ANGL)=414.561    |
 | E(IMPR)=66.752     E(VDW )=18.365     E(CDIH)=39.662     E(NOE )=26.221     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1604.573        E(kin)=788.026       temperature=982.782    |
 | Etotal =816.547    grad(E)=68.026     E(BOND)=274.104    E(ANGL)=393.042    |
 | E(IMPR)=79.056     E(VDW )=19.206     E(CDIH)=27.973     E(NOE )=23.167     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1594.240        E(kin)=799.108       temperature=996.603    |
 | Etotal =795.132    grad(E)=69.096     E(BOND)=290.610    E(ANGL)=336.287    |
 | E(IMPR)=80.692     E(VDW )=23.194     E(CDIH)=34.227     E(NOE )=30.123     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1616.135        E(kin)=802.657       temperature=1001.029   |
 | Etotal =813.478    grad(E)=67.043     E(BOND)=258.752    E(ANGL)=389.374    |
 | E(IMPR)=97.757     E(VDW )=24.451     E(CDIH)=26.020     E(NOE )=17.123     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1597.622        E(kin)=747.558       temperature=932.313    |
 | Etotal =850.064    grad(E)=67.750     E(BOND)=284.285    E(ANGL)=408.408    |
 | E(IMPR)=84.061     E(VDW )=26.401     E(CDIH)=30.366     E(NOE )=16.544     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1612.711        E(kin)=768.269       temperature=958.143    |
 | Etotal =844.442    grad(E)=68.982     E(BOND)=291.295    E(ANGL)=390.845    |
 | E(IMPR)=78.923     E(VDW )=27.250     E(CDIH)=30.485     E(NOE )=25.644     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1648.864        E(kin)=782.445       temperature=975.822    |
 | Etotal =866.419    grad(E)=66.989     E(BOND)=278.678    E(ANGL)=406.095    |
 | E(IMPR)=85.479     E(VDW )=29.018     E(CDIH)=38.561     E(NOE )=28.587     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1658.066        E(kin)=804.359       temperature=1003.152   |
 | Etotal =853.707    grad(E)=68.791     E(BOND)=280.807    E(ANGL)=390.450    |
 | E(IMPR)=78.436     E(VDW )=30.004     E(CDIH)=50.373     E(NOE )=23.636     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1638.652        E(kin)=847.405       temperature=1056.836   |
 | Etotal =791.248    grad(E)=65.309     E(BOND)=261.923    E(ANGL)=370.777    |
 | E(IMPR)=72.414     E(VDW )=28.232     E(CDIH)=33.961     E(NOE )=23.941     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1570.134        E(kin)=836.033       temperature=1042.654   |
 | Etotal =734.101    grad(E)=64.549     E(BOND)=236.420    E(ANGL)=356.872    |
 | E(IMPR)=73.389     E(VDW )=25.776     E(CDIH)=32.150     E(NOE )=9.493      |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1601.821        E(kin)=831.949       temperature=1037.561   |
 | Etotal =769.872    grad(E)=65.321     E(BOND)=272.071    E(ANGL)=343.474    |
 | E(IMPR)=66.236     E(VDW )=25.909     E(CDIH)=46.880     E(NOE )=15.302     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1612.619        E(kin)=834.579       temperature=1040.841   |
 | Etotal =778.040    grad(E)=64.719     E(BOND)=242.784    E(ANGL)=356.955    |
 | E(IMPR)=75.261     E(VDW )=26.439     E(CDIH)=55.556     E(NOE )=21.045     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1608.426        E(kin)=747.729       temperature=932.526    |
 | Etotal =860.697    grad(E)=68.365     E(BOND)=271.733    E(ANGL)=423.189    |
 | E(IMPR)=82.717     E(VDW )=27.617     E(CDIH)=49.033     E(NOE )=6.408      |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1598.970        E(kin)=827.459       temperature=1031.961   |
 | Etotal =771.511    grad(E)=65.066     E(BOND)=243.277    E(ANGL)=351.791    |
 | E(IMPR)=87.201     E(VDW )=26.351     E(CDIH)=45.043     E(NOE )=17.848     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1613.631        E(kin)=808.496       temperature=1008.312   |
 | Etotal =805.135    grad(E)=65.941     E(BOND)=252.708    E(ANGL)=387.406    |
 | E(IMPR)=82.877     E(VDW )=25.235     E(CDIH)=37.740     E(NOE )=19.170     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1608.645        E(kin)=765.644       temperature=954.869    |
 | Etotal =843.001    grad(E)=67.958     E(BOND)=238.656    E(ANGL)=415.252    |
 | E(IMPR)=98.817     E(VDW )=24.178     E(CDIH)=45.466     E(NOE )=20.631     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1586.928        E(kin)=821.257       temperature=1024.226   |
 | Etotal =765.671    grad(E)=65.487     E(BOND)=268.930    E(ANGL)=325.438    |
 | E(IMPR)=76.983     E(VDW )=23.811     E(CDIH)=50.344     E(NOE )=20.166     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1599.783        E(kin)=796.522       temperature=993.378    |
 | Etotal =803.261    grad(E)=65.237     E(BOND)=236.886    E(ANGL)=403.890    |
 | E(IMPR)=86.852     E(VDW )=23.682     E(CDIH)=41.033     E(NOE )=10.918     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1603.464        E(kin)=765.141       temperature=954.241    |
 | Etotal =838.323    grad(E)=68.995     E(BOND)=313.055    E(ANGL)=368.861    |
 | E(IMPR)=79.683     E(VDW )=21.685     E(CDIH)=42.915     E(NOE )=12.125     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1588.810        E(kin)=821.208       temperature=1024.165   |
 | Etotal =767.602    grad(E)=66.639     E(BOND)=258.244    E(ANGL)=354.297    |
 | E(IMPR)=76.177     E(VDW )=23.378     E(CDIH)=46.780     E(NOE )=8.727      |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1594.841        E(kin)=822.731       temperature=1026.065   |
 | Etotal =772.110    grad(E)=68.668     E(BOND)=270.220    E(ANGL)=364.337    |
 | E(IMPR)=58.551     E(VDW )=23.627     E(CDIH)=36.499     E(NOE )=18.877     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1614.200        E(kin)=801.127       temperature=999.122    |
 | Etotal =813.072    grad(E)=67.132     E(BOND)=302.826    E(ANGL)=372.776    |
 | E(IMPR)=54.340     E(VDW )=24.464     E(CDIH)=41.547     E(NOE )=17.119     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1601.553        E(kin)=804.458       temperature=1003.275   |
 | Etotal =797.095    grad(E)=69.355     E(BOND)=288.598    E(ANGL)=367.551    |
 | E(IMPR)=61.964     E(VDW )=21.926     E(CDIH)=36.658     E(NOE )=20.399     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1612.009        E(kin)=780.594       temperature=973.514    |
 | Etotal =831.415    grad(E)=68.567     E(BOND)=264.550    E(ANGL)=421.435    |
 | E(IMPR)=59.290     E(VDW )=21.495     E(CDIH)=35.022     E(NOE )=29.624     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1576.102        E(kin)=821.447       temperature=1024.463   |
 | Etotal =754.655    grad(E)=66.136     E(BOND)=240.122    E(ANGL)=359.554    |
 | E(IMPR)=83.154     E(VDW )=20.718     E(CDIH)=38.717     E(NOE )=12.390     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1603.478        E(kin)=815.108       temperature=1016.557   |
 | Etotal =788.370    grad(E)=67.427     E(BOND)=242.304    E(ANGL)=391.595    |
 | E(IMPR)=75.614     E(VDW )=19.306     E(CDIH)=45.446     E(NOE )=14.104     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1572.699        E(kin)=844.951       temperature=1053.776   |
 | Etotal =727.748    grad(E)=64.327     E(BOND)=238.543    E(ANGL)=354.895    |
 | E(IMPR)=72.287     E(VDW )=18.828     E(CDIH)=38.105     E(NOE )=5.089      |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1578.755        E(kin)=771.988       temperature=962.781    |
 | Etotal =806.767    grad(E)=72.391     E(BOND)=278.708    E(ANGL)=386.775    |
 | E(IMPR)=66.579     E(VDW )=19.295     E(CDIH)=37.611     E(NOE )=17.799     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1596.262        E(kin)=772.025       temperature=962.827    |
 | Etotal =824.237    grad(E)=71.083     E(BOND)=277.111    E(ANGL)=400.805    |
 | E(IMPR)=63.028     E(VDW )=20.024     E(CDIH)=46.288     E(NOE )=16.981     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1591.727        E(kin)=830.203       temperature=1035.383   |
 | Etotal =761.525    grad(E)=69.991     E(BOND)=298.199    E(ANGL)=339.027    |
 | E(IMPR)=69.029     E(VDW )=19.951     E(CDIH)=24.195     E(NOE )=11.124     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1581.094        E(kin)=807.670       temperature=1007.282   |
 | Etotal =773.423    grad(E)=69.138     E(BOND)=276.836    E(ANGL)=368.453    |
 | E(IMPR)=74.794     E(VDW )=18.346     E(CDIH)=26.179     E(NOE )=8.816      |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1607.016        E(kin)=798.356       temperature=995.666    |
 | Etotal =808.660    grad(E)=69.836     E(BOND)=260.677    E(ANGL)=401.657    |
 | E(IMPR)=79.321     E(VDW )=18.851     E(CDIH)=30.964     E(NOE )=17.191     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1592.397        E(kin)=796.699       temperature=993.599    |
 | Etotal =795.698    grad(E)=68.183     E(BOND)=302.278    E(ANGL)=345.059    |
 | E(IMPR)=70.755     E(VDW )=19.293     E(CDIH)=32.675     E(NOE )=25.639     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1610.589        E(kin)=796.455       temperature=993.295    |
 | Etotal =814.133    grad(E)=72.154     E(BOND)=295.618    E(ANGL)=354.503    |
 | E(IMPR)=73.244     E(VDW )=19.546     E(CDIH)=39.190     E(NOE )=32.033     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1629.790        E(kin)=800.849       temperature=998.775    |
 | Etotal =828.941    grad(E)=70.544     E(BOND)=300.246    E(ANGL)=352.568    |
 | E(IMPR)=78.304     E(VDW )=21.934     E(CDIH)=54.522     E(NOE )=21.367     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1633.837        E(kin)=788.558       temperature=983.445    |
 | Etotal =845.280    grad(E)=72.130     E(BOND)=310.977    E(ANGL)=371.101    |
 | E(IMPR)=73.883     E(VDW )=21.316     E(CDIH)=51.153     E(NOE )=16.848     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1631.834        E(kin)=805.531       temperature=1004.614   |
 | Etotal =826.303    grad(E)=69.509     E(BOND)=269.384    E(ANGL)=389.517    |
 | E(IMPR)=83.080     E(VDW )=19.288     E(CDIH)=43.907     E(NOE )=21.126     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1638.281        E(kin)=805.597       temperature=1004.696   |
 | Etotal =832.684    grad(E)=71.296     E(BOND)=295.829    E(ANGL)=371.203    |
 | E(IMPR)=71.518     E(VDW )=17.579     E(CDIH)=55.391     E(NOE )=21.164     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1668.585        E(kin)=801.502       temperature=999.590    |
 | Etotal =867.083    grad(E)=73.438     E(BOND)=300.957    E(ANGL)=389.798    |
 | E(IMPR)=82.088     E(VDW )=16.985     E(CDIH)=54.505     E(NOE )=22.750     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1631.835        E(kin)=792.398       temperature=988.235    |
 | Etotal =839.437    grad(E)=70.502     E(BOND)=288.585    E(ANGL)=365.380    |
 | E(IMPR)=82.376     E(VDW )=18.140     E(CDIH)=60.129     E(NOE )=24.827     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1625.205        E(kin)=811.554       temperature=1012.125   |
 | Etotal =813.651    grad(E)=73.446     E(BOND)=277.471    E(ANGL)=388.353    |
 | E(IMPR)=58.788     E(VDW )=19.342     E(CDIH)=46.175     E(NOE )=23.523     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1628.422        E(kin)=801.384       temperature=999.442    |
 | Etotal =827.038    grad(E)=70.976     E(BOND)=277.845    E(ANGL)=376.826    |
 | E(IMPR)=71.656     E(VDW )=19.886     E(CDIH)=50.850     E(NOE )=29.976     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1635.045        E(kin)=812.833       temperature=1013.720   |
 | Etotal =822.212    grad(E)=71.503     E(BOND)=313.042    E(ANGL)=346.303    |
 | E(IMPR)=71.713     E(VDW )=20.441     E(CDIH)=54.079     E(NOE )=16.633     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1640.949        E(kin)=794.252       temperature=990.547    |
 | Etotal =846.697    grad(E)=68.720     E(BOND)=258.619    E(ANGL)=421.546    |
 | E(IMPR)=79.584     E(VDW )=20.365     E(CDIH)=39.611     E(NOE )=26.972     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1598.517        E(kin)=819.616       temperature=1022.180   |
 | Etotal =778.900    grad(E)=70.154     E(BOND)=274.282    E(ANGL)=351.649    |
 | E(IMPR)=77.177     E(VDW )=20.101     E(CDIH)=36.979     E(NOE )=18.713     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1576.960        E(kin)=815.450       temperature=1016.984   |
 | Etotal =761.509    grad(E)=69.465     E(BOND)=273.584    E(ANGL)=349.326    |
 | E(IMPR)=69.852     E(VDW )=19.978     E(CDIH)=32.108     E(NOE )=16.663     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1597.470        E(kin)=776.522       temperature=968.436    |
 | Etotal =820.947    grad(E)=69.810     E(BOND)=281.017    E(ANGL)=384.718    |
 | E(IMPR)=77.766     E(VDW )=19.988     E(CDIH)=37.330     E(NOE )=20.128     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1598.816        E(kin)=792.550       temperature=988.425    |
 | Etotal =806.266    grad(E)=68.112     E(BOND)=277.229    E(ANGL)=380.950    |
 | E(IMPR)=76.965     E(VDW )=20.973     E(CDIH)=30.331     E(NOE )=19.817     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1599.625        E(kin)=821.079       temperature=1024.004   |
 | Etotal =778.546    grad(E)=67.353     E(BOND)=242.665    E(ANGL)=369.537    |
 | E(IMPR)=89.941     E(VDW )=22.448     E(CDIH)=35.749     E(NOE )=18.207     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1608.937        E(kin)=827.876       temperature=1032.481   |
 | Etotal =781.061    grad(E)=66.773     E(BOND)=302.406    E(ANGL)=301.276    |
 | E(IMPR)=84.266     E(VDW )=25.787     E(CDIH)=35.627     E(NOE )=31.698     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1636.999        E(kin)=809.819       temperature=1009.962   |
 | Etotal =827.180    grad(E)=67.053     E(BOND)=284.634    E(ANGL)=391.129    |
 | E(IMPR)=75.107     E(VDW )=28.585     E(CDIH)=34.752     E(NOE )=12.973     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1639.159        E(kin)=806.188       temperature=1005.433   |
 | Etotal =832.971    grad(E)=70.288     E(BOND)=287.095    E(ANGL)=360.910    |
 | E(IMPR)=101.639    E(VDW )=26.746     E(CDIH)=38.707     E(NOE )=17.874     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1626.880        E(kin)=776.844       temperature=968.837    |
 | Etotal =850.036    grad(E)=70.969     E(BOND)=274.280    E(ANGL)=417.870    |
 | E(IMPR)=85.321     E(VDW )=23.141     E(CDIH)=31.690     E(NOE )=17.734     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1641.560        E(kin)=839.769       temperature=1047.314   |
 | Etotal =801.791    grad(E)=69.886     E(BOND)=277.813    E(ANGL)=365.750    |
 | E(IMPR)=71.092     E(VDW )=21.667     E(CDIH)=35.915     E(NOE )=29.553     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1652.475        E(kin)=795.272       temperature=991.819    |
 | Etotal =857.203    grad(E)=72.062     E(BOND)=268.755    E(ANGL)=423.523    |
 | E(IMPR)=66.681     E(VDW )=21.055     E(CDIH)=43.025     E(NOE )=34.164     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1636.848        E(kin)=855.250       temperature=1066.621   |
 | Etotal =781.598    grad(E)=64.767     E(BOND)=228.604    E(ANGL)=402.305    |
 | E(IMPR)=68.585     E(VDW )=22.302     E(CDIH)=40.699     E(NOE )=19.103     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1632.636        E(kin)=823.042       temperature=1026.453   |
 | Etotal =809.594    grad(E)=68.685     E(BOND)=288.130    E(ANGL)=378.643    |
 | E(IMPR)=55.504     E(VDW )=22.838     E(CDIH)=37.490     E(NOE )=26.989     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1641.988        E(kin)=777.315       temperature=969.424    |
 | Etotal =864.673    grad(E)=72.064     E(BOND)=306.642    E(ANGL)=386.179    |
 | E(IMPR)=84.018     E(VDW )=25.840     E(CDIH)=36.293     E(NOE )=25.702     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1638.789        E(kin)=743.505       temperature=927.258    |
 | Etotal =895.284    grad(E)=72.912     E(BOND)=288.963    E(ANGL)=424.726    |
 | E(IMPR)=95.649     E(VDW )=27.816     E(CDIH)=32.719     E(NOE )=25.412     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1642.076        E(kin)=832.013       temperature=1037.641   |
 | Etotal =810.062    grad(E)=66.349     E(BOND)=269.751    E(ANGL)=375.775    |
 | E(IMPR)=76.053     E(VDW )=30.644     E(CDIH)=41.487     E(NOE )=16.353     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1638.871        E(kin)=822.492       temperature=1025.767   |
 | Etotal =816.379    grad(E)=67.475     E(BOND)=282.204    E(ANGL)=366.797    |
 | E(IMPR)=74.737     E(VDW )=33.989     E(CDIH)=35.812     E(NOE )=22.840     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1629.882        E(kin)=805.887       temperature=1005.058   |
 | Etotal =823.995    grad(E)=68.157     E(BOND)=277.993    E(ANGL)=373.531    |
 | E(IMPR)=78.321     E(VDW )=37.471     E(CDIH)=27.894     E(NOE )=28.785     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1660.031        E(kin)=760.593       temperature=948.570    |
 | Etotal =899.438    grad(E)=71.787     E(BOND)=323.938    E(ANGL)=387.613    |
 | E(IMPR)=89.847     E(VDW )=36.396     E(CDIH)=39.385     E(NOE )=22.259     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1661.568        E(kin)=738.894       temperature=921.508    |
 | Etotal =922.674    grad(E)=75.274     E(BOND)=311.654    E(ANGL)=429.851    |
 | E(IMPR)=89.684     E(VDW )=33.938     E(CDIH)=29.882     E(NOE )=27.664     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1631.248        E(kin)=810.105       temperature=1010.318   |
 | Etotal =821.143    grad(E)=69.255     E(BOND)=298.840    E(ANGL)=372.551    |
 | E(IMPR)=70.839     E(VDW )=31.161     E(CDIH)=26.821     E(NOE )=20.930     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1587.257        E(kin)=785.423       temperature=979.537    |
 | Etotal =801.833    grad(E)=67.654     E(BOND)=266.809    E(ANGL)=384.350    |
 | E(IMPR)=72.031     E(VDW )=28.987     E(CDIH)=26.178     E(NOE )=23.479     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1602.473        E(kin)=854.572       temperature=1065.775   |
 | Etotal =747.901    grad(E)=65.147     E(BOND)=271.355    E(ANGL)=339.967    |
 | E(IMPR)=58.992     E(VDW )=26.687     E(CDIH)=30.115     E(NOE )=20.784     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1600.937        E(kin)=769.984       temperature=960.282    |
 | Etotal =830.952    grad(E)=73.185     E(BOND)=293.623    E(ANGL)=388.132    |
 | E(IMPR)=77.176     E(VDW )=21.740     E(CDIH)=27.520     E(NOE )=22.760     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1601.207        E(kin)=799.918       temperature=997.614    |
 | Etotal =801.289    grad(E)=69.254     E(BOND)=295.325    E(ANGL)=362.042    |
 | E(IMPR)=80.316     E(VDW )=17.754     E(CDIH)=28.369     E(NOE )=17.483     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1613.941        E(kin)=807.922       temperature=1007.596   |
 | Etotal =806.019    grad(E)=67.512     E(BOND)=286.933    E(ANGL)=368.229    |
 | E(IMPR)=79.777     E(VDW )=18.172     E(CDIH)=37.449     E(NOE )=15.459     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1610.708        E(kin)=880.400       temperature=1097.986   |
 | Etotal =730.308    grad(E)=65.519     E(BOND)=249.738    E(ANGL)=325.036    |
 | E(IMPR)=75.760     E(VDW )=16.611     E(CDIH)=39.238     E(NOE )=23.925     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1627.511        E(kin)=756.905       temperature=943.970    |
 | Etotal =870.606    grad(E)=73.296     E(BOND)=328.586    E(ANGL)=372.940    |
 | E(IMPR)=81.785     E(VDW )=17.234     E(CDIH)=37.648     E(NOE )=32.413     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1600.143        E(kin)=778.820       temperature=971.301    |
 | Etotal =821.323    grad(E)=69.359     E(BOND)=294.067    E(ANGL)=384.399    |
 | E(IMPR)=69.163     E(VDW )=19.481     E(CDIH)=33.950     E(NOE )=20.263     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1600.817        E(kin)=833.528       temperature=1039.530   |
 | Etotal =767.289    grad(E)=66.251     E(BOND)=276.708    E(ANGL)=347.938    |
 | E(IMPR)=63.334     E(VDW )=19.806     E(CDIH)=36.384     E(NOE )=23.119     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1628.175        E(kin)=798.646       temperature=996.027    |
 | Etotal =829.530    grad(E)=69.602     E(BOND)=292.182    E(ANGL)=363.100    |
 | E(IMPR)=92.767     E(VDW )=19.712     E(CDIH)=42.239     E(NOE )=19.529     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1618.323        E(kin)=788.248       temperature=983.060    |
 | Etotal =830.074    grad(E)=67.589     E(BOND)=278.037    E(ANGL)=406.093    |
 | E(IMPR)=71.421     E(VDW )=19.353     E(CDIH)=38.220     E(NOE )=16.951     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1609.136        E(kin)=800.448       temperature=998.274    |
 | Etotal =808.689    grad(E)=68.128     E(BOND)=271.338    E(ANGL)=375.359    |
 | E(IMPR)=92.115     E(VDW )=18.959     E(CDIH)=34.906     E(NOE )=16.011     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1611.822        E(kin)=835.136       temperature=1041.536   |
 | Etotal =776.686    grad(E)=66.392     E(BOND)=255.809    E(ANGL)=357.529    |
 | E(IMPR)=84.733     E(VDW )=18.666     E(CDIH)=39.781     E(NOE )=20.167     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1603.702        E(kin)=813.428       temperature=1014.463   |
 | Etotal =790.274    grad(E)=69.680     E(BOND)=285.143    E(ANGL)=353.330    |
 | E(IMPR)=73.493     E(VDW )=19.659     E(CDIH)=43.464     E(NOE )=15.186     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1643.459        E(kin)=823.991       temperature=1027.636   |
 | Etotal =819.468    grad(E)=68.581     E(BOND)=272.078    E(ANGL)=399.532    |
 | E(IMPR)=77.625     E(VDW )=19.037     E(CDIH)=34.838     E(NOE )=16.357     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1615.080        E(kin)=776.799       temperature=968.781    |
 | Etotal =838.281    grad(E)=70.128     E(BOND)=266.355    E(ANGL)=406.992    |
 | E(IMPR)=95.792     E(VDW )=16.301     E(CDIH)=34.359     E(NOE )=18.482     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1630.153        E(kin)=811.132       temperature=1011.599   |
 | Etotal =819.021    grad(E)=70.464     E(BOND)=279.953    E(ANGL)=374.906    |
 | E(IMPR)=96.845     E(VDW )=15.054     E(CDIH)=35.397     E(NOE )=16.867     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1621.304        E(kin)=764.012       temperature=952.834    |
 | Etotal =857.291    grad(E)=73.404     E(BOND)=284.017    E(ANGL)=418.776    |
 | E(IMPR)=78.599     E(VDW )=15.218     E(CDIH)=35.275     E(NOE )=25.406     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1601.868        E(kin)=803.516       temperature=1002.101   |
 | Etotal =798.351    grad(E)=70.443     E(BOND)=290.967    E(ANGL)=337.562    |
 | E(IMPR)=83.461     E(VDW )=15.742     E(CDIH)=36.803     E(NOE )=33.818     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1610.271        E(kin)=828.931       temperature=1033.797   |
 | Etotal =781.340    grad(E)=68.893     E(BOND)=300.558    E(ANGL)=330.347    |
 | E(IMPR)=75.435     E(VDW )=16.305     E(CDIH)=32.809     E(NOE )=25.887     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1599.362        E(kin)=814.385       temperature=1015.656   |
 | Etotal =784.977    grad(E)=69.397     E(BOND)=291.527    E(ANGL)=333.290    |
 | E(IMPR)=83.554     E(VDW )=14.808     E(CDIH)=33.915     E(NOE )=27.883     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1590.772        E(kin)=813.868       temperature=1015.011   |
 | Etotal =776.904    grad(E)=68.626     E(BOND)=280.608    E(ANGL)=342.092    |
 | E(IMPR)=82.394     E(VDW )=14.313     E(CDIH)=33.199     E(NOE )=24.298     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1615.774        E(kin)=830.288       temperature=1035.490   |
 | Etotal =785.486    grad(E)=70.412     E(BOND)=292.912    E(ANGL)=363.072    |
 | E(IMPR)=70.227     E(VDW )=15.887     E(CDIH)=32.244     E(NOE )=11.144     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1580.518        E(kin)=774.042       temperature=965.342    |
 | Etotal =806.476    grad(E)=68.007     E(BOND)=282.056    E(ANGL)=386.818    |
 | E(IMPR)=75.922     E(VDW )=18.457     E(CDIH)=28.579     E(NOE )=14.645     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1601.442        E(kin)=826.845       temperature=1031.196   |
 | Etotal =774.596    grad(E)=66.310     E(BOND)=274.790    E(ANGL)=349.593    |
 | E(IMPR)=84.003     E(VDW )=17.923     E(CDIH)=26.390     E(NOE )=21.898     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1589.186        E(kin)=780.939       temperature=973.944    |
 | Etotal =808.246    grad(E)=69.743     E(BOND)=294.542    E(ANGL)=376.517    |
 | E(IMPR)=65.994     E(VDW )=16.367     E(CDIH)=26.389     E(NOE )=28.437     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1605.024        E(kin)=761.354       temperature=949.519    |
 | Etotal =843.669    grad(E)=73.503     E(BOND)=295.905    E(ANGL)=395.556    |
 | E(IMPR)=89.205     E(VDW )=16.755     E(CDIH)=25.953     E(NOE )=20.296     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1578.539        E(kin)=783.856       temperature=977.582    |
 | Etotal =794.683    grad(E)=70.034     E(BOND)=302.152    E(ANGL)=356.987    |
 | E(IMPR)=80.261     E(VDW )=14.502     E(CDIH)=27.230     E(NOE )=13.551     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1598.605        E(kin)=798.783       temperature=996.198    |
 | Etotal =799.822    grad(E)=68.808     E(BOND)=279.394    E(ANGL)=394.395    |
 | E(IMPR)=78.510     E(VDW )=15.616     E(CDIH)=24.774     E(NOE )=7.132      |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1589.213        E(kin)=797.644       temperature=994.777    |
 | Etotal =791.569    grad(E)=70.704     E(BOND)=280.819    E(ANGL)=381.536    |
 | E(IMPR)=76.410     E(VDW )=16.904     E(CDIH)=19.814     E(NOE )=16.086     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1583.224        E(kin)=800.296       temperature=998.085    |
 | Etotal =782.928    grad(E)=69.060     E(BOND)=278.644    E(ANGL)=366.212    |
 | E(IMPR)=82.139     E(VDW )=15.855     E(CDIH)=30.734     E(NOE )=9.343      |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1586.648        E(kin)=796.961       temperature=993.926    |
 | Etotal =789.687    grad(E)=71.635     E(BOND)=299.977    E(ANGL)=371.882    |
 | E(IMPR)=62.250     E(VDW )=14.177     E(CDIH)=27.230     E(NOE )=14.171     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1604.317        E(kin)=825.487       temperature=1029.501   |
 | Etotal =778.830    grad(E)=69.206     E(BOND)=258.735    E(ANGL)=391.584    |
 | E(IMPR)=69.918     E(VDW )=14.537     E(CDIH)=28.955     E(NOE )=15.101     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1601.479        E(kin)=767.562       temperature=957.260    |
 | Etotal =833.917    grad(E)=71.877     E(BOND)=302.312    E(ANGL)=415.487    |
 | E(IMPR)=58.157     E(VDW )=15.553     E(CDIH)=20.315     E(NOE )=22.092     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2960.546        E(kin)=786.036       temperature=980.300    |
 | Etotal =2174.510   grad(E)=162.099    E(BOND)=269.043    E(ANGL)=964.813    |
 | E(IMPR)=878.584    E(VDW )=16.691     E(CDIH)=26.063     E(NOE )=19.316     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1824.091        E(kin)=828.302       temperature=1033.013   |
 | Etotal =995.789    grad(E)=111.565    E(BOND)=333.258    E(ANGL)=414.508    |
 | E(IMPR)=178.092    E(VDW )=17.268     E(CDIH)=28.960     E(NOE )=23.703     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1751.181        E(kin)=829.185       temperature=1034.114   |
 | Etotal =921.995    grad(E)=102.706    E(BOND)=255.820    E(ANGL)=421.182    |
 | E(IMPR)=173.602    E(VDW )=17.178     E(CDIH)=36.469     E(NOE )=17.745     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1724.466        E(kin)=747.833       temperature=932.656    |
 | Etotal =976.633    grad(E)=103.399    E(BOND)=335.993    E(ANGL)=426.635    |
 | E(IMPR)=148.511    E(VDW )=15.340     E(CDIH)=33.500     E(NOE )=16.655     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1720.268        E(kin)=851.066       temperature=1061.403   |
 | Etotal =869.201    grad(E)=100.171    E(BOND)=251.090    E(ANGL)=405.549    |
 | E(IMPR)=136.021    E(VDW )=14.569     E(CDIH)=41.485     E(NOE )=20.487     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1729.843        E(kin)=817.175       temperature=1019.135   |
 | Etotal =912.668    grad(E)=100.261    E(BOND)=265.534    E(ANGL)=408.182    |
 | E(IMPR)=167.967    E(VDW )=14.890     E(CDIH)=35.128     E(NOE )=20.967     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1729.516        E(kin)=836.400       temperature=1043.111   |
 | Etotal =893.116    grad(E)=98.758     E(BOND)=276.079    E(ANGL)=388.431    |
 | E(IMPR)=167.136    E(VDW )=14.309     E(CDIH)=32.493     E(NOE )=14.668     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1722.973        E(kin)=821.079       temperature=1024.005   |
 | Etotal =901.893    grad(E)=99.488     E(BOND)=293.014    E(ANGL)=416.735    |
 | E(IMPR)=117.259    E(VDW )=14.247     E(CDIH)=41.643     E(NOE )=18.995     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1735.785        E(kin)=791.352       temperature=986.931    |
 | Etotal =944.432    grad(E)=102.493    E(BOND)=287.677    E(ANGL)=450.836    |
 | E(IMPR)=133.731    E(VDW )=15.112     E(CDIH)=35.487     E(NOE )=21.589     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1739.987        E(kin)=816.558       temperature=1018.366   |
 | Etotal =923.429    grad(E)=103.507    E(BOND)=295.034    E(ANGL)=436.479    |
 | E(IMPR)=128.502    E(VDW )=14.616     E(CDIH)=29.710     E(NOE )=19.089     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1748.324        E(kin)=794.214       temperature=990.500    |
 | Etotal =954.110    grad(E)=105.729    E(BOND)=339.249    E(ANGL)=441.364    |
 | E(IMPR)=106.342    E(VDW )=14.953     E(CDIH)=36.976     E(NOE )=15.225     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1714.411        E(kin)=803.417       temperature=1001.977   |
 | Etotal =910.994    grad(E)=98.499     E(BOND)=286.064    E(ANGL)=414.641    |
 | E(IMPR)=143.409    E(VDW )=15.792     E(CDIH)=37.552     E(NOE )=13.536     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1740.275        E(kin)=844.923       temperature=1053.741   |
 | Etotal =895.352    grad(E)=101.818    E(BOND)=321.628    E(ANGL)=382.581    |
 | E(IMPR)=121.108    E(VDW )=14.520     E(CDIH)=30.216     E(NOE )=25.298     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1756.759        E(kin)=779.338       temperature=971.947    |
 | Etotal =977.421    grad(E)=109.746    E(BOND)=293.976    E(ANGL)=456.967    |
 | E(IMPR)=162.770    E(VDW )=15.237     E(CDIH)=33.389     E(NOE )=15.082     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1763.392        E(kin)=784.641       temperature=978.561    |
 | Etotal =978.751    grad(E)=110.411    E(BOND)=300.161    E(ANGL)=455.002    |
 | E(IMPR)=152.685    E(VDW )=14.436     E(CDIH)=35.249     E(NOE )=21.218     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1746.606        E(kin)=808.717       temperature=1008.587   |
 | Etotal =937.888    grad(E)=108.661    E(BOND)=325.132    E(ANGL)=440.168    |
 | E(IMPR)=112.050    E(VDW )=14.479     E(CDIH)=30.966     E(NOE )=15.092     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1755.752        E(kin)=790.372       temperature=985.708    |
 | Etotal =965.380    grad(E)=105.880    E(BOND)=335.812    E(ANGL)=404.209    |
 | E(IMPR)=167.676    E(VDW )=15.514     E(CDIH)=28.801     E(NOE )=13.367     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1734.193        E(kin)=765.498       temperature=954.686    |
 | Etotal =968.696    grad(E)=105.133    E(BOND)=298.164    E(ANGL)=484.947    |
 | E(IMPR)=117.447    E(VDW )=15.500     E(CDIH)=29.904     E(NOE )=22.734     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1740.150        E(kin)=834.396       temperature=1040.613   |
 | Etotal =905.753    grad(E)=100.634    E(BOND)=300.341    E(ANGL)=427.613    |
 | E(IMPR)=103.997    E(VDW )=15.660     E(CDIH)=36.908     E(NOE )=21.234     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1722.027        E(kin)=827.840       temperature=1032.436   |
 | Etotal =894.188    grad(E)=100.007    E(BOND)=298.856    E(ANGL)=397.155    |
 | E(IMPR)=128.813    E(VDW )=15.087     E(CDIH)=32.818     E(NOE )=21.458     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1748.489        E(kin)=769.179       temperature=959.278    |
 | Etotal =979.310    grad(E)=108.095    E(BOND)=370.964    E(ANGL)=440.814    |
 | E(IMPR)=104.332    E(VDW )=15.378     E(CDIH)=28.801     E(NOE )=19.020     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1737.587        E(kin)=819.934       temperature=1022.577   |
 | Etotal =917.653    grad(E)=102.428    E(BOND)=340.913    E(ANGL)=392.416    |
 | E(IMPR)=122.619    E(VDW )=15.230     E(CDIH)=33.999     E(NOE )=12.475     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1731.641        E(kin)=853.025       temperature=1063.845   |
 | Etotal =878.616    grad(E)=100.072    E(BOND)=290.373    E(ANGL)=402.531    |
 | E(IMPR)=114.425    E(VDW )=16.200     E(CDIH)=32.075     E(NOE )=23.013     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1713.851        E(kin)=756.483       temperature=943.444    |
 | Etotal =957.368    grad(E)=102.465    E(BOND)=332.121    E(ANGL)=418.007    |
 | E(IMPR)=136.295    E(VDW )=16.742     E(CDIH)=27.645     E(NOE )=26.557     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1735.773        E(kin)=766.362       temperature=955.764    |
 | Etotal =969.412    grad(E)=105.005    E(BOND)=332.697    E(ANGL)=455.431    |
 | E(IMPR)=114.958    E(VDW )=16.108     E(CDIH)=30.418     E(NOE )=19.800     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1741.989        E(kin)=786.339       temperature=980.679    |
 | Etotal =955.650    grad(E)=104.200    E(BOND)=324.507    E(ANGL)=453.492    |
 | E(IMPR)=109.101    E(VDW )=15.642     E(CDIH)=36.064     E(NOE )=16.844     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1716.727        E(kin)=801.952       temperature=1000.151   |
 | Etotal =914.774    grad(E)=98.423     E(BOND)=286.799    E(ANGL)=468.215    |
 | E(IMPR)=98.767     E(VDW )=14.702     E(CDIH)=27.302     E(NOE )=18.990     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1720.920        E(kin)=796.010       temperature=992.740    |
 | Etotal =924.910    grad(E)=102.417    E(BOND)=311.809    E(ANGL)=453.117    |
 | E(IMPR)=95.693     E(VDW )=13.257     E(CDIH)=33.459     E(NOE )=17.575     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1735.458        E(kin)=793.832       temperature=990.023    |
 | Etotal =941.626    grad(E)=106.269    E(BOND)=353.857    E(ANGL)=417.206    |
 | E(IMPR)=97.906     E(VDW )=13.241     E(CDIH)=29.153     E(NOE )=30.263     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1709.586        E(kin)=777.053       temperature=969.097    |
 | Etotal =932.533    grad(E)=101.757    E(BOND)=310.274    E(ANGL)=444.540    |
 | E(IMPR)=111.628    E(VDW )=12.186     E(CDIH)=31.900     E(NOE )=22.006     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1730.618        E(kin)=776.392       temperature=968.273    |
 | Etotal =954.227    grad(E)=101.900    E(BOND)=345.233    E(ANGL)=439.702    |
 | E(IMPR)=102.027    E(VDW )=13.021     E(CDIH)=39.528     E(NOE )=14.715     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1749.193        E(kin)=802.226       temperature=1000.492   |
 | Etotal =946.967    grad(E)=103.128    E(BOND)=339.356    E(ANGL)=425.524    |
 | E(IMPR)=107.055    E(VDW )=12.575     E(CDIH)=44.118     E(NOE )=18.340     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1734.731        E(kin)=814.997       temperature=1016.419   |
 | Etotal =919.734    grad(E)=102.613    E(BOND)=295.985    E(ANGL)=451.334    |
 | E(IMPR)=104.375    E(VDW )=12.680     E(CDIH)=45.148     E(NOE )=10.213     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1730.488        E(kin)=821.369       temperature=1024.366   |
 | Etotal =909.119    grad(E)=100.335    E(BOND)=281.519    E(ANGL)=444.721    |
 | E(IMPR)=113.242    E(VDW )=13.047     E(CDIH)=43.957     E(NOE )=12.634     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1728.438        E(kin)=827.142       temperature=1031.565   |
 | Etotal =901.296    grad(E)=101.947    E(BOND)=268.613    E(ANGL)=426.073    |
 | E(IMPR)=130.362    E(VDW )=13.640     E(CDIH)=44.561     E(NOE )=18.047     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1734.644        E(kin)=792.396       temperature=988.232    |
 | Etotal =942.248    grad(E)=101.702    E(BOND)=323.009    E(ANGL)=445.558    |
 | E(IMPR)=115.053    E(VDW )=13.748     E(CDIH)=34.344     E(NOE )=10.537     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1713.452        E(kin)=799.652       temperature=997.282    |
 | Etotal =913.800    grad(E)=99.588     E(BOND)=355.068    E(ANGL)=388.560    |
 | E(IMPR)=107.152    E(VDW )=14.078     E(CDIH)=32.628     E(NOE )=16.314     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1714.962        E(kin)=854.109       temperature=1065.198   |
 | Etotal =860.853    grad(E)=99.626     E(BOND)=327.285    E(ANGL)=347.159    |
 | E(IMPR)=118.630    E(VDW )=15.271     E(CDIH)=33.577     E(NOE )=18.931     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1742.871        E(kin)=765.020       temperature=954.090    |
 | Etotal =977.851    grad(E)=107.618    E(BOND)=303.082    E(ANGL)=477.531    |
 | E(IMPR)=130.130    E(VDW )=13.844     E(CDIH)=35.565     E(NOE )=17.698     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1754.166        E(kin)=756.925       temperature=943.994    |
 | Etotal =997.242    grad(E)=110.502    E(BOND)=301.003    E(ANGL)=500.661    |
 | E(IMPR)=128.928    E(VDW )=13.575     E(CDIH)=39.019     E(NOE )=14.056     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1729.834        E(kin)=750.425       temperature=935.889    |
 | Etotal =979.409    grad(E)=110.490    E(BOND)=350.276    E(ANGL)=463.649    |
 | E(IMPR)=106.068    E(VDW )=13.628     E(CDIH)=30.402     E(NOE )=15.387     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1725.641        E(kin)=875.725       temperature=1092.156   |
 | Etotal =849.916    grad(E)=102.991    E(BOND)=280.710    E(ANGL)=376.383    |
 | E(IMPR)=135.324    E(VDW )=13.156     E(CDIH)=31.660     E(NOE )=12.682     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1719.547        E(kin)=794.505       temperature=990.862    |
 | Etotal =925.042    grad(E)=102.657    E(BOND)=310.098    E(ANGL)=425.048    |
 | E(IMPR)=130.715    E(VDW )=13.482     E(CDIH)=28.049     E(NOE )=17.649     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1717.247        E(kin)=791.904       temperature=987.619    |
 | Etotal =925.343    grad(E)=104.056    E(BOND)=329.728    E(ANGL)=410.724    |
 | E(IMPR)=122.632    E(VDW )=14.458     E(CDIH)=29.042     E(NOE )=18.757     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1741.491        E(kin)=778.047       temperature=970.337    |
 | Etotal =963.444    grad(E)=104.352    E(BOND)=330.148    E(ANGL)=454.490    |
 | E(IMPR)=116.649    E(VDW )=15.388     E(CDIH)=27.155     E(NOE )=19.616     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1731.968        E(kin)=851.797       temperature=1062.314   |
 | Etotal =880.171    grad(E)=102.866    E(BOND)=293.631    E(ANGL)=393.765    |
 | E(IMPR)=128.255    E(VDW )=14.757     E(CDIH)=26.054     E(NOE )=23.709     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1717.361        E(kin)=822.395       temperature=1025.645   |
 | Etotal =894.966    grad(E)=104.646    E(BOND)=297.793    E(ANGL)=408.918    |
 | E(IMPR)=130.755    E(VDW )=15.559     E(CDIH)=27.799     E(NOE )=14.141     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1725.379        E(kin)=822.835       temperature=1026.195   |
 | Etotal =902.544    grad(E)=105.011    E(BOND)=302.051    E(ANGL)=421.855    |
 | E(IMPR)=114.651    E(VDW )=15.526     E(CDIH)=35.208     E(NOE )=13.252     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1719.796        E(kin)=816.842       temperature=1018.720   |
 | Etotal =902.955    grad(E)=103.459    E(BOND)=324.381    E(ANGL)=402.994    |
 | E(IMPR)=103.565    E(VDW )=15.793     E(CDIH)=39.972     E(NOE )=16.249     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1748.140        E(kin)=804.758       temperature=1003.650   |
 | Etotal =943.382    grad(E)=102.231    E(BOND)=289.412    E(ANGL)=446.782    |
 | E(IMPR)=122.389    E(VDW )=15.575     E(CDIH)=42.832     E(NOE )=26.392     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1722.963        E(kin)=771.691       temperature=962.410    |
 | Etotal =951.272    grad(E)=104.465    E(BOND)=340.296    E(ANGL)=429.258    |
 | E(IMPR)=113.741    E(VDW )=14.882     E(CDIH)=39.870     E(NOE )=13.224     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1732.382        E(kin)=798.874       temperature=996.311    |
 | Etotal =933.508    grad(E)=105.815    E(BOND)=312.966    E(ANGL)=415.209    |
 | E(IMPR)=141.178    E(VDW )=14.533     E(CDIH)=35.008     E(NOE )=14.614     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1726.599        E(kin)=788.988       temperature=983.983    |
 | Etotal =937.611    grad(E)=103.035    E(BOND)=365.393    E(ANGL)=410.641    |
 | E(IMPR)=106.516    E(VDW )=13.943     E(CDIH)=26.765     E(NOE )=14.352     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1717.824        E(kin)=784.634       temperature=978.552    |
 | Etotal =933.190    grad(E)=107.132    E(BOND)=298.075    E(ANGL)=425.987    |
 | E(IMPR)=138.780    E(VDW )=14.883     E(CDIH)=29.994     E(NOE )=25.471     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1711.374        E(kin)=794.476       temperature=990.826    |
 | Etotal =916.898    grad(E)=103.816    E(BOND)=326.340    E(ANGL)=387.406    |
 | E(IMPR)=135.406    E(VDW )=15.952     E(CDIH)=35.864     E(NOE )=15.931     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1726.563        E(kin)=762.405       temperature=950.830    |
 | Etotal =964.157    grad(E)=106.342    E(BOND)=325.827    E(ANGL)=470.720    |
 | E(IMPR)=104.425    E(VDW )=16.962     E(CDIH)=32.918     E(NOE )=13.305     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1724.799        E(kin)=793.453       temperature=989.551    |
 | Etotal =931.345    grad(E)=103.563    E(BOND)=365.798    E(ANGL)=377.661    |
 | E(IMPR)=124.456    E(VDW )=15.607     E(CDIH)=26.774     E(NOE )=21.049     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1702.486        E(kin)=801.461       temperature=999.538    |
 | Etotal =901.025    grad(E)=103.830    E(BOND)=337.222    E(ANGL)=388.771    |
 | E(IMPR)=113.122    E(VDW )=15.710     E(CDIH)=28.460     E(NOE )=17.741     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1747.302        E(kin)=766.471       temperature=955.900    |
 | Etotal =980.831    grad(E)=110.724    E(BOND)=320.258    E(ANGL)=466.143    |
 | E(IMPR)=123.787    E(VDW )=15.395     E(CDIH)=29.470     E(NOE )=25.778     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1735.492        E(kin)=818.049       temperature=1020.225   |
 | Etotal =917.443    grad(E)=107.268    E(BOND)=320.248    E(ANGL)=393.886    |
 | E(IMPR)=136.728    E(VDW )=15.295     E(CDIH)=32.433     E(NOE )=18.852     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1697.876        E(kin)=814.681       temperature=1016.025   |
 | Etotal =883.195    grad(E)=101.898    E(BOND)=314.465    E(ANGL)=404.655    |
 | E(IMPR)=106.429    E(VDW )=14.287     E(CDIH)=27.540     E(NOE )=15.820     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1714.215        E(kin)=845.103       temperature=1053.965   |
 | Etotal =869.113    grad(E)=100.794    E(BOND)=276.716    E(ANGL)=406.766    |
 | E(IMPR)=118.945    E(VDW )=13.880     E(CDIH)=27.321     E(NOE )=25.484     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1705.183        E(kin)=774.387       temperature=965.773    |
 | Etotal =930.796    grad(E)=106.091    E(BOND)=352.086    E(ANGL)=401.397    |
 | E(IMPR)=121.188    E(VDW )=14.058     E(CDIH)=28.404     E(NOE )=13.662     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1707.528        E(kin)=828.813       temperature=1033.650   |
 | Etotal =878.715    grad(E)=98.014     E(BOND)=302.180    E(ANGL)=394.940    |
 | E(IMPR)=114.389    E(VDW )=14.195     E(CDIH)=34.350     E(NOE )=18.660     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1748.746        E(kin)=762.981       temperature=951.548    |
 | Etotal =985.765    grad(E)=107.716    E(BOND)=337.947    E(ANGL)=468.619    |
 | E(IMPR)=102.876    E(VDW )=13.935     E(CDIH)=39.198     E(NOE )=23.190     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1718.577        E(kin)=792.328       temperature=988.148    |
 | Etotal =926.249    grad(E)=103.683    E(BOND)=310.118    E(ANGL)=431.103    |
 | E(IMPR)=113.677    E(VDW )=13.737     E(CDIH)=39.892     E(NOE )=17.722     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1729.122        E(kin)=774.267       temperature=965.623    |
 | Etotal =954.855    grad(E)=105.917    E(BOND)=276.350    E(ANGL)=486.601    |
 | E(IMPR)=130.930    E(VDW )=13.618     E(CDIH)=31.142     E(NOE )=16.214     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1739.687        E(kin)=789.202       temperature=984.250    |
 | Etotal =950.485    grad(E)=106.326    E(BOND)=308.814    E(ANGL)=452.567    |
 | E(IMPR)=126.417    E(VDW )=14.071     E(CDIH)=33.197     E(NOE )=15.418     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1704.448        E(kin)=796.287       temperature=993.085    |
 | Etotal =908.161    grad(E)=100.498    E(BOND)=296.901    E(ANGL)=421.793    |
 | E(IMPR)=116.094    E(VDW )=12.652     E(CDIH)=34.073     E(NOE )=26.648     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1711.502        E(kin)=808.424       temperature=1008.222   |
 | Etotal =903.078    grad(E)=104.951    E(BOND)=349.322    E(ANGL)=382.500    |
 | E(IMPR)=106.621    E(VDW )=12.550     E(CDIH)=35.007     E(NOE )=17.077     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1714.766        E(kin)=742.631       temperature=926.168    |
 | Etotal =972.135    grad(E)=104.888    E(BOND)=331.202    E(ANGL)=439.432    |
 | E(IMPR)=145.314    E(VDW )=12.661     E(CDIH)=30.019     E(NOE )=13.508     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1715.902        E(kin)=811.696       temperature=1012.302   |
 | Etotal =904.205    grad(E)=99.679     E(BOND)=295.655    E(ANGL)=429.079    |
 | E(IMPR)=110.936    E(VDW )=12.772     E(CDIH)=38.670     E(NOE )=17.094     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1719.123        E(kin)=777.031       temperature=969.070    |
 | Etotal =942.092    grad(E)=106.179    E(BOND)=322.854    E(ANGL)=451.234    |
 | E(IMPR)=108.349    E(VDW )=13.550     E(CDIH)=32.035     E(NOE )=14.069     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1708.711        E(kin)=806.182       temperature=1005.426   |
 | Etotal =902.529    grad(E)=104.828    E(BOND)=299.043    E(ANGL)=426.232    |
 | E(IMPR)=122.757    E(VDW )=13.079     E(CDIH)=28.446     E(NOE )=12.971     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1727.483        E(kin)=802.110       temperature=1000.347   |
 | Etotal =925.374    grad(E)=102.546    E(BOND)=283.762    E(ANGL)=429.985    |
 | E(IMPR)=131.855    E(VDW )=15.237     E(CDIH)=34.456     E(NOE )=30.078     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1766.079        E(kin)=842.690       temperature=1050.957   |
 | Etotal =923.389    grad(E)=102.410    E(BOND)=316.972    E(ANGL)=411.406    |
 | E(IMPR)=115.281    E(VDW )=16.397     E(CDIH)=39.145     E(NOE )=24.188     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1743.912        E(kin)=808.727       temperature=1008.599   |
 | Etotal =935.185    grad(E)=105.918    E(BOND)=301.902    E(ANGL)=434.042    |
 | E(IMPR)=132.222    E(VDW )=17.845     E(CDIH)=32.283     E(NOE )=16.892     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1720.034        E(kin)=796.074       temperature=992.820    |
 | Etotal =923.960    grad(E)=103.528    E(BOND)=306.340    E(ANGL)=415.312    |
 | E(IMPR)=125.495    E(VDW )=17.914     E(CDIH)=42.695     E(NOE )=16.204     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1736.028        E(kin)=801.802       temperature=999.963    |
 | Etotal =934.226    grad(E)=103.072    E(BOND)=310.534    E(ANGL)=426.419    |
 | E(IMPR)=111.000    E(VDW )=20.448     E(CDIH)=44.890     E(NOE )=20.936     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1739.418        E(kin)=816.601       temperature=1018.420   |
 | Etotal =922.817    grad(E)=102.126    E(BOND)=287.696    E(ANGL)=437.225    |
 | E(IMPR)=131.142    E(VDW )=20.042     E(CDIH)=35.804     E(NOE )=10.909     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1714.230        E(kin)=775.222       temperature=966.814    |
 | Etotal =939.008    grad(E)=103.689    E(BOND)=297.924    E(ANGL)=438.128    |
 | E(IMPR)=129.653    E(VDW )=19.565     E(CDIH)=30.238     E(NOE )=23.500     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1755.235        E(kin)=773.269       temperature=964.378    |
 | Etotal =981.966    grad(E)=107.079    E(BOND)=322.836    E(ANGL)=441.801    |
 | E(IMPR)=141.073    E(VDW )=19.065     E(CDIH)=28.603     E(NOE )=28.588     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1734.666        E(kin)=788.046       temperature=982.808    |
 | Etotal =946.620    grad(E)=104.172    E(BOND)=295.352    E(ANGL)=454.353    |
 | E(IMPR)=130.986    E(VDW )=20.022     E(CDIH)=33.503     E(NOE )=12.404     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1720.149        E(kin)=833.031       temperature=1038.910   |
 | Etotal =887.119    grad(E)=101.333    E(BOND)=314.685    E(ANGL)=399.982    |
 | E(IMPR)=107.620    E(VDW )=20.085     E(CDIH)=29.077     E(NOE )=15.669     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1748.961        E(kin)=767.413       temperature=957.075    |
 | Etotal =981.548    grad(E)=108.156    E(BOND)=293.322    E(ANGL)=458.732    |
 | E(IMPR)=153.031    E(VDW )=21.952     E(CDIH)=29.517     E(NOE )=24.994     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1730.404        E(kin)=838.026       temperature=1045.140   |
 | Etotal =892.378    grad(E)=96.737     E(BOND)=290.180    E(ANGL)=428.008    |
 | E(IMPR)=107.110    E(VDW )=21.657     E(CDIH)=28.624     E(NOE )=16.799     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1734.360        E(kin)=835.893       temperature=1042.479   |
 | Etotal =898.467    grad(E)=98.468     E(BOND)=327.795    E(ANGL)=412.066    |
 | E(IMPR)=88.529     E(VDW )=21.202     E(CDIH)=28.123     E(NOE )=20.753     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1738.412        E(kin)=784.359       temperature=978.209    |
 | Etotal =954.054    grad(E)=104.625    E(BOND)=303.523    E(ANGL)=468.106    |
 | E(IMPR)=113.057    E(VDW )=21.063     E(CDIH)=30.184     E(NOE )=18.120     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1724.145        E(kin)=779.345       temperature=971.956    |
 | Etotal =944.800    grad(E)=103.024    E(BOND)=325.727    E(ANGL)=411.320    |
 | E(IMPR)=124.910    E(VDW )=20.517     E(CDIH)=31.769     E(NOE )=30.558     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1736.510        E(kin)=749.689       temperature=934.971    |
 | Etotal =986.821    grad(E)=107.126    E(BOND)=340.145    E(ANGL)=452.287    |
 | E(IMPR)=125.591    E(VDW )=20.762     E(CDIH)=27.827     E(NOE )=20.209     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1727.644        E(kin)=828.974       temperature=1033.851   |
 | Etotal =898.670    grad(E)=101.509    E(BOND)=314.505    E(ANGL)=414.903    |
 | E(IMPR)=95.248     E(VDW )=19.345     E(CDIH)=32.055     E(NOE )=22.614     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1722.272        E(kin)=791.012       temperature=986.507    |
 | Etotal =931.259    grad(E)=100.360    E(BOND)=323.466    E(ANGL)=429.594    |
 | E(IMPR)=109.655    E(VDW )=19.247     E(CDIH)=30.890     E(NOE )=18.408     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1735.796        E(kin)=787.862       temperature=982.578    |
 | Etotal =947.934    grad(E)=105.011    E(BOND)=340.980    E(ANGL)=417.229    |
 | E(IMPR)=127.330    E(VDW )=19.536     E(CDIH)=26.890     E(NOE )=15.969     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1708.966        E(kin)=781.982       temperature=975.245    |
 | Etotal =926.984    grad(E)=102.016    E(BOND)=317.793    E(ANGL)=442.780    |
 | E(IMPR)=96.485     E(VDW )=19.848     E(CDIH)=27.730     E(NOE )=22.348     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1714.482        E(kin)=758.874       temperature=946.426    |
 | Etotal =955.608    grad(E)=106.182    E(BOND)=309.971    E(ANGL)=454.081    |
 | E(IMPR)=125.841    E(VDW )=19.303     E(CDIH)=29.094     E(NOE )=17.318     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1715.456        E(kin)=819.237       temperature=1021.707   |
 | Etotal =896.219    grad(E)=102.934    E(BOND)=275.681    E(ANGL)=430.195    |
 | E(IMPR)=121.453    E(VDW )=19.091     E(CDIH)=30.179     E(NOE )=19.620     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1728.903        E(kin)=811.396       temperature=1011.928   |
 | Etotal =917.508    grad(E)=106.200    E(BOND)=304.952    E(ANGL)=444.804    |
 | E(IMPR)=99.907     E(VDW )=19.380     E(CDIH)=34.793     E(NOE )=13.671     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1728.123        E(kin)=801.378       temperature=999.435    |
 | Etotal =926.745    grad(E)=105.726    E(BOND)=321.170    E(ANGL)=413.574    |
 | E(IMPR)=124.303    E(VDW )=18.541     E(CDIH)=27.306     E(NOE )=21.851     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1717.860        E(kin)=757.702       temperature=944.965    |
 | Etotal =960.158    grad(E)=105.191    E(BOND)=341.640    E(ANGL)=439.911    |
 | E(IMPR)=122.556    E(VDW )=17.280     E(CDIH)=23.070     E(NOE )=15.701     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1719.670        E(kin)=796.695       temperature=993.594    |
 | Etotal =922.975    grad(E)=103.439    E(BOND)=299.852    E(ANGL)=444.140    |
 | E(IMPR)=112.014    E(VDW )=17.764     E(CDIH)=23.571     E(NOE )=25.633     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1692.257        E(kin)=817.048       temperature=1018.977   |
 | Etotal =875.209    grad(E)=99.491     E(BOND)=301.987    E(ANGL)=415.253    |
 | E(IMPR)=98.390     E(VDW )=17.463     E(CDIH)=25.187     E(NOE )=16.929     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1716.138        E(kin)=825.457       temperature=1029.464   |
 | Etotal =890.681    grad(E)=102.683    E(BOND)=273.756    E(ANGL)=409.277    |
 | E(IMPR)=131.370    E(VDW )=18.467     E(CDIH)=36.041     E(NOE )=21.771     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1721.263        E(kin)=757.005       temperature=944.095    |
 | Etotal =964.258    grad(E)=105.605    E(BOND)=325.018    E(ANGL)=424.093    |
 | E(IMPR)=134.870    E(VDW )=19.247     E(CDIH)=31.073     E(NOE )=29.956     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1739.063        E(kin)=776.106       temperature=967.916    |
 | Etotal =962.958    grad(E)=105.668    E(BOND)=271.701    E(ANGL)=508.072    |
 | E(IMPR)=109.636    E(VDW )=19.480     E(CDIH)=30.053     E(NOE )=24.015     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1731.068        E(kin)=778.998       temperature=971.524    |
 | Etotal =952.069    grad(E)=106.822    E(BOND)=306.200    E(ANGL)=441.343    |
 | E(IMPR)=135.158    E(VDW )=18.025     E(CDIH)=26.533     E(NOE )=24.809     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1723.540        E(kin)=799.936       temperature=997.635    |
 | Etotal =923.605    grad(E)=102.513    E(BOND)=326.044    E(ANGL)=424.908    |
 | E(IMPR)=107.766    E(VDW )=19.172     E(CDIH)=27.487     E(NOE )=18.228     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1714.469        E(kin)=761.865       temperature=950.156    |
 | Etotal =952.604    grad(E)=103.253    E(BOND)=324.159    E(ANGL)=426.652    |
 | E(IMPR)=136.863    E(VDW )=18.351     E(CDIH)=27.176     E(NOE )=19.402     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1706.193        E(kin)=796.319       temperature=993.125    |
 | Etotal =909.874    grad(E)=102.354    E(BOND)=335.622    E(ANGL)=394.770    |
 | E(IMPR)=119.967    E(VDW )=16.125     E(CDIH)=25.669     E(NOE )=17.721     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1695.140        E(kin)=857.081       temperature=1068.904   |
 | Etotal =838.059    grad(E)=94.776     E(BOND)=268.285    E(ANGL)=419.476    |
 | E(IMPR)=89.666     E(VDW )=18.035     E(CDIH)=30.094     E(NOE )=12.502     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1728.258        E(kin)=786.175       temperature=980.473    |
 | Etotal =942.083    grad(E)=103.884    E(BOND)=308.690    E(ANGL)=414.281    |
 | E(IMPR)=144.018    E(VDW )=18.439     E(CDIH)=37.323     E(NOE )=19.333     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1733.598        E(kin)=780.811       temperature=973.785    |
 | Etotal =952.787    grad(E)=107.320    E(BOND)=343.911    E(ANGL)=423.141    |
 | E(IMPR)=116.079    E(VDW )=17.020     E(CDIH)=36.305     E(NOE )=16.332     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1733.383        E(kin)=816.500       temperature=1018.294   |
 | Etotal =916.883    grad(E)=102.583    E(BOND)=286.294    E(ANGL)=426.066    |
 | E(IMPR)=138.185    E(VDW )=16.250     E(CDIH)=31.485     E(NOE )=18.603     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1725.864        E(kin)=822.749       temperature=1026.087   |
 | Etotal =903.115    grad(E)=100.795    E(BOND)=305.308    E(ANGL)=398.886    |
 | E(IMPR)=131.035    E(VDW )=16.694     E(CDIH)=37.386     E(NOE )=13.806     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1732.113        E(kin)=804.134       temperature=1002.872   |
 | Etotal =927.979    grad(E)=102.071    E(BOND)=332.530    E(ANGL)=384.767    |
 | E(IMPR)=143.533    E(VDW )=16.087     E(CDIH)=34.943     E(NOE )=16.119     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1732.983        E(kin)=768.006       temperature=957.815    |
 | Etotal =964.977    grad(E)=105.708    E(BOND)=322.903    E(ANGL)=449.365    |
 | E(IMPR)=125.370    E(VDW )=15.964     E(CDIH)=36.460     E(NOE )=14.914     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1739.264        E(kin)=804.433       temperature=1003.244   |
 | Etotal =934.831    grad(E)=99.933     E(BOND)=347.614    E(ANGL)=430.534    |
 | E(IMPR)=91.101     E(VDW )=16.228     E(CDIH)=35.608     E(NOE )=13.745     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1721.326        E(kin)=793.644       temperature=989.789    |
 | Etotal =927.682    grad(E)=99.235     E(BOND)=328.855    E(ANGL)=419.800    |
 | E(IMPR)=101.190    E(VDW )=16.731     E(CDIH)=35.732     E(NOE )=25.373     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1733.463        E(kin)=796.175       temperature=992.945    |
 | Etotal =937.289    grad(E)=100.332    E(BOND)=324.259    E(ANGL)=450.991    |
 | E(IMPR)=93.377     E(VDW )=15.896     E(CDIH)=32.510     E(NOE )=20.256     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1744.550        E(kin)=755.237       temperature=941.890    |
 | Etotal =989.313    grad(E)=109.838    E(BOND)=326.518    E(ANGL)=493.878    |
 | E(IMPR)=98.858     E(VDW )=14.299     E(CDIH)=28.382     E(NOE )=27.378     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1719.952        E(kin)=788.803       temperature=983.752    |
 | Etotal =931.148    grad(E)=103.099    E(BOND)=311.778    E(ANGL)=441.732    |
 | E(IMPR)=109.417    E(VDW )=13.787     E(CDIH)=34.094     E(NOE )=20.340     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1730.434        E(kin)=819.452       temperature=1021.976   |
 | Etotal =910.982    grad(E)=103.195    E(BOND)=326.312    E(ANGL)=394.311    |
 | E(IMPR)=128.869    E(VDW )=14.030     E(CDIH)=33.643     E(NOE )=13.817     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1743.300        E(kin)=782.127       temperature=975.426    |
 | Etotal =961.173    grad(E)=105.164    E(BOND)=322.866    E(ANGL)=441.789    |
 | E(IMPR)=130.604    E(VDW )=14.363     E(CDIH)=39.894     E(NOE )=11.656     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1744.448        E(kin)=805.645       temperature=1004.756   |
 | Etotal =938.802    grad(E)=106.239    E(BOND)=323.762    E(ANGL)=424.777    |
 | E(IMPR)=118.012    E(VDW )=15.052     E(CDIH)=39.476     E(NOE )=17.724     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1732.236        E(kin)=800.414       temperature=998.233    |
 | Etotal =931.822    grad(E)=105.015    E(BOND)=304.802    E(ANGL)=432.671    |
 | E(IMPR)=131.287    E(VDW )=14.373     E(CDIH)=35.546     E(NOE )=13.144     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1737.280        E(kin)=818.720       temperature=1021.062   |
 | Etotal =918.561    grad(E)=108.307    E(BOND)=276.849    E(ANGL)=448.185    |
 | E(IMPR)=118.490    E(VDW )=15.509     E(CDIH)=30.760     E(NOE )=28.768     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1755.433        E(kin)=744.453       temperature=928.440    |
 | Etotal =1010.981   grad(E)=110.555    E(BOND)=344.467    E(ANGL)=473.710    |
 | E(IMPR)=124.352    E(VDW )=16.289     E(CDIH)=31.831     E(NOE )=20.332     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1740.092        E(kin)=804.242       temperature=1003.006   |
 | Etotal =935.850    grad(E)=107.089    E(BOND)=327.583    E(ANGL)=457.673    |
 | E(IMPR)=86.604     E(VDW )=15.457     E(CDIH)=32.119     E(NOE )=16.414     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1731.993        E(kin)=834.430       temperature=1040.655   |
 | Etotal =897.562    grad(E)=99.571     E(BOND)=297.938    E(ANGL)=410.273    |
 | E(IMPR)=117.825    E(VDW )=16.676     E(CDIH)=39.827     E(NOE )=15.022     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1735.188        E(kin)=803.185       temperature=1001.687   |
 | Etotal =932.003    grad(E)=103.254    E(BOND)=298.257    E(ANGL)=424.326    |
 | E(IMPR)=135.440    E(VDW )=17.067     E(CDIH)=36.970     E(NOE )=19.943     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1751.290        E(kin)=785.289       temperature=979.369    |
 | Etotal =966.001    grad(E)=101.749    E(BOND)=312.022    E(ANGL)=471.154    |
 | E(IMPR)=114.500    E(VDW )=16.873     E(CDIH)=34.778     E(NOE )=16.674     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1728.031        E(kin)=799.686       temperature=997.324    |
 | Etotal =928.345    grad(E)=99.239     E(BOND)=286.106    E(ANGL)=444.671    |
 | E(IMPR)=128.982    E(VDW )=17.653     E(CDIH)=29.724     E(NOE )=21.208     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1735.632        E(kin)=796.307       temperature=993.110    |
 | Etotal =939.325    grad(E)=104.657    E(BOND)=281.840    E(ANGL)=489.660    |
 | E(IMPR)=107.278    E(VDW )=19.209     E(CDIH)=25.227     E(NOE )=16.112     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1730.969        E(kin)=837.608       temperature=1044.619   |
 | Etotal =893.361    grad(E)=99.953     E(BOND)=277.056    E(ANGL)=430.715    |
 | E(IMPR)=118.416    E(VDW )=19.584     E(CDIH)=22.698     E(NOE )=24.891     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1746.724        E(kin)=798.146       temperature=995.404    |
 | Etotal =948.577    grad(E)=103.920    E(BOND)=286.509    E(ANGL)=472.255    |
 | E(IMPR)=121.026    E(VDW )=19.668     E(CDIH)=30.573     E(NOE )=18.547     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2887.167        E(kin)=792.519       temperature=988.385    |
 | Etotal =2094.649   grad(E)=122.099    E(BOND)=320.964    E(ANGL)=447.015    |
 | E(IMPR)=117.787    E(VDW )=12.899     E(CDIH)=1180.613   E(NOE )=15.371     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1539.873        E(kin)=720.034       temperature=897.986    |
 | Etotal =819.839    grad(E)=78.101     E(BOND)=230.428    E(ANGL)=374.044    |
 | E(IMPR)=78.048     E(VDW )=10.605     E(CDIH)=60.145     E(NOE )=66.569     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.945249     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1543.413        E(kin)=720.034       temperature=897.986    |
 | Etotal =823.379    grad(E)=78.102     E(BOND)=230.428    E(ANGL)=374.044    |
 | E(IMPR)=78.048     E(VDW )=14.145     E(CDIH)=60.145     E(NOE )=66.569     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1545.078        E(kin)=684.437       temperature=853.592    |
 | Etotal =860.641    grad(E)=87.790     E(BOND)=239.661    E(ANGL)=359.721    |
 | E(IMPR)=112.158    E(VDW )=15.447     E(CDIH)=40.181     E(NOE )=93.473     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.948436     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1550.144        E(kin)=684.437       temperature=853.592    |
 | Etotal =865.707    grad(E)=87.791     E(BOND)=239.661    E(ANGL)=359.721    |
 | E(IMPR)=112.158    E(VDW )=20.513     E(CDIH)=40.181     E(NOE )=93.473     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1447.606        E(kin)=675.483       temperature=842.425    |
 | Etotal =772.123    grad(E)=77.105     E(BOND)=220.783    E(ANGL)=342.507    |
 | E(IMPR)=89.373     E(VDW )=13.739     E(CDIH)=55.958     E(NOE )=49.762     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991088     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1451.854        E(kin)=675.483       temperature=842.425    |
 | Etotal =776.371    grad(E)=77.109     E(BOND)=220.783    E(ANGL)=342.507    |
 | E(IMPR)=89.373     E(VDW )=17.987     E(CDIH)=55.958     E(NOE )=49.762     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1348.979        E(kin)=628.451       temperature=783.769    |
 | Etotal =720.528    grad(E)=80.796     E(BOND)=198.000    E(ANGL)=315.419    |
 | E(IMPR)=88.767     E(VDW )=20.568     E(CDIH)=53.428     E(NOE )=44.346     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.979711     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1355.625        E(kin)=628.451       temperature=783.769    |
 | Etotal =727.174    grad(E)=80.801     E(BOND)=198.000    E(ANGL)=315.419    |
 | E(IMPR)=88.767     E(VDW )=27.214     E(CDIH)=53.428     E(NOE )=44.346     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1281.866        E(kin)=602.460       temperature=751.355    |
 | Etotal =679.406    grad(E)=73.531     E(BOND)=190.681    E(ANGL)=294.148    |
 | E(IMPR)=70.487     E(VDW )=20.550     E(CDIH)=38.792     E(NOE )=64.748     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00181     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1287.990        E(kin)=602.460       temperature=751.355    |
 | Etotal =685.530    grad(E)=73.532     E(BOND)=190.681    E(ANGL)=294.148    |
 | E(IMPR)=70.487     E(VDW )=26.674     E(CDIH)=38.792     E(NOE )=64.748     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1230.608        E(kin)=548.583       temperature=684.162    |
 | Etotal =682.025    grad(E)=78.584     E(BOND)=175.489    E(ANGL)=311.965    |
 | E(IMPR)=79.698     E(VDW )=26.161     E(CDIH)=39.704     E(NOE )=49.008     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977374     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1238.610        E(kin)=548.583       temperature=684.162    |
 | Etotal =690.027    grad(E)=78.601     E(BOND)=175.489    E(ANGL)=311.965    |
 | E(IMPR)=79.698     E(VDW )=34.163     E(CDIH)=39.704     E(NOE )=49.008     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1128.681        E(kin)=520.486       temperature=649.121    |
 | Etotal =608.195    grad(E)=76.969     E(BOND)=159.151    E(ANGL)=276.952    |
 | E(IMPR)=74.723     E(VDW )=22.677     E(CDIH)=29.275     E(NOE )=45.417     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.998648     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1135.028        E(kin)=520.486       temperature=649.121    |
 | Etotal =614.542    grad(E)=76.977     E(BOND)=159.151    E(ANGL)=276.952    |
 | E(IMPR)=74.723     E(VDW )=29.025     E(CDIH)=29.275     E(NOE )=45.417     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1068.602        E(kin)=476.602       temperature=594.391    |
 | Etotal =592.001    grad(E)=70.176     E(BOND)=153.185    E(ANGL)=266.433    |
 | E(IMPR)=63.240     E(VDW )=24.518     E(CDIH)=22.328     E(NOE )=62.296     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990652     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1074.848        E(kin)=476.602       temperature=594.391    |
 | Etotal =598.246    grad(E)=70.197     E(BOND)=153.185    E(ANGL)=266.433    |
 | E(IMPR)=63.240     E(VDW )=30.764     E(CDIH)=22.328     E(NOE )=62.296     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=991.151         E(kin)=459.611       temperature=573.201    |
 | Etotal =531.541    grad(E)=67.755     E(BOND)=137.301    E(ANGL)=217.562    |
 | E(IMPR)=64.836     E(VDW )=34.063     E(CDIH)=10.378     E(NOE )=67.400     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04218     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1000.025        E(kin)=459.611       temperature=573.201    |
 | Etotal =540.415    grad(E)=67.751     E(BOND)=137.301    E(ANGL)=217.562    |
 | E(IMPR)=64.836     E(VDW )=42.937     E(CDIH)=10.378     E(NOE )=67.400     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=914.187         E(kin)=399.469       temperature=498.196    |
 | Etotal =514.717    grad(E)=68.409     E(BOND)=134.634    E(ANGL)=222.733    |
 | E(IMPR)=47.712     E(VDW )=28.663     E(CDIH)=27.609     E(NOE )=53.365     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996392     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=920.623         E(kin)=399.469       temperature=498.196    |
 | Etotal =521.154    grad(E)=68.442     E(BOND)=134.634    E(ANGL)=222.733    |
 | E(IMPR)=47.712     E(VDW )=35.100     E(CDIH)=27.609     E(NOE )=53.365     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=853.542         E(kin)=347.196       temperature=433.003    |
 | Etotal =506.346    grad(E)=65.173     E(BOND)=140.322    E(ANGL)=196.182    |
 | E(IMPR)=53.853     E(VDW )=41.239     E(CDIH)=20.241     E(NOE )=54.509     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.962229     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=863.060         E(kin)=347.196       temperature=433.003    |
 | Etotal =515.865    grad(E)=65.192     E(BOND)=140.322    E(ANGL)=196.182    |
 | E(IMPR)=53.853     E(VDW )=50.757     E(CDIH)=20.241     E(NOE )=54.509     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=755.052         E(kin)=312.407       temperature=389.616    |
 | Etotal =442.645    grad(E)=59.133     E(BOND)=104.062    E(ANGL)=194.031    |
 | E(IMPR)=45.324     E(VDW )=23.592     E(CDIH)=18.854     E(NOE )=56.782     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.974041     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=758.552         E(kin)=312.407       temperature=389.616    |
 | Etotal =446.145    grad(E)=59.136     E(BOND)=104.062    E(ANGL)=194.031    |
 | E(IMPR)=45.324     E(VDW )=27.092     E(CDIH)=18.854     E(NOE )=56.782     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=677.135         E(kin)=287.165       temperature=358.136    |
 | Etotal =389.970    grad(E)=56.053     E(BOND)=90.157     E(ANGL)=164.228    |
 | E(IMPR)=40.804     E(VDW )=19.306     E(CDIH)=19.423     E(NOE )=56.052     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02325     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=680.025         E(kin)=287.165       temperature=358.136    |
 | Etotal =392.861    grad(E)=56.064     E(BOND)=90.157     E(ANGL)=164.228    |
 | E(IMPR)=40.804     E(VDW )=22.197     E(CDIH)=19.423     E(NOE )=56.052     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=592.140         E(kin)=232.627       temperature=290.120    |
 | Etotal =359.513    grad(E)=53.138     E(BOND)=83.470     E(ANGL)=147.971    |
 | E(IMPR)=33.206     E(VDW )=22.126     E(CDIH)=12.580     E(NOE )=60.161     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967067     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=595.461         E(kin)=232.627       temperature=290.120    |
 | Etotal =362.834    grad(E)=53.181     E(BOND)=83.470     E(ANGL)=147.971    |
 | E(IMPR)=33.206     E(VDW )=25.446     E(CDIH)=12.580     E(NOE )=60.161     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=514.962         E(kin)=207.959       temperature=259.355    |
 | Etotal =307.003    grad(E)=46.787     E(BOND)=75.222     E(ANGL)=109.856    |
 | E(IMPR)=28.701     E(VDW )=10.084     E(CDIH)=16.759     E(NOE )=66.381     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03742     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=514.449         E(kin)=207.959       temperature=259.355    |
 | Etotal =306.490    grad(E)=46.785     E(BOND)=75.222     E(ANGL)=109.856    |
 | E(IMPR)=28.701     E(VDW )=9.571      E(CDIH)=16.759     E(NOE )=66.381     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=428.075         E(kin)=155.157       temperature=193.504    |
 | Etotal =272.917    grad(E)=43.771     E(BOND)=52.349     E(ANGL)=111.629    |
 | E(IMPR)=25.779     E(VDW )=16.151     E(CDIH)=11.004     E(NOE )=56.006     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967519     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=428.364         E(kin)=155.157       temperature=193.504    |
 | Etotal =273.206    grad(E)=43.791     E(BOND)=52.349     E(ANGL)=111.629    |
 | E(IMPR)=25.779     E(VDW )=16.440     E(CDIH)=11.004     E(NOE )=56.006     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=347.002         E(kin)=120.644       temperature=150.460    |
 | Etotal =226.358    grad(E)=37.528     E(BOND)=46.123     E(ANGL)=85.067     |
 | E(IMPR)=16.750     E(VDW )=7.336      E(CDIH)=9.150      E(NOE )=61.933     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00307     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=346.656         E(kin)=120.644       temperature=150.460    |
 | Etotal =226.013    grad(E)=37.527     E(BOND)=46.123     E(ANGL)=85.067     |
 | E(IMPR)=16.750     E(VDW )=6.990      E(CDIH)=9.150      E(NOE )=61.933     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=258.423         E(kin)=82.129        temperature=102.427    |
 | Etotal =176.294    grad(E)=30.796     E(BOND)=33.908     E(ANGL)=54.492     |
 | E(IMPR)=11.156     E(VDW )=3.526      E(CDIH)=10.933     E(NOE )=62.279     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02427     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =126.973    grad(E)=2.700      E(BOND)=5.667      E(ANGL)=22.046     |
 | E(IMPR)=3.917      E(VDW )=23.783     E(CDIH)=11.789     E(NOE )=59.771     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.468    grad(E)=1.352      E(BOND)=5.106      E(ANGL)=20.896     |
 | E(IMPR)=3.482      E(VDW )=21.168     E(CDIH)=11.948     E(NOE )=59.869     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.422    grad(E)=1.239      E(BOND)=4.844      E(ANGL)=20.160     |
 | E(IMPR)=3.182      E(VDW )=20.255     E(CDIH)=11.623     E(NOE )=60.358     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.152    grad(E)=0.875      E(BOND)=4.645      E(ANGL)=19.722     |
 | E(IMPR)=3.143      E(VDW )=19.584     E(CDIH)=11.420     E(NOE )=60.638     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.072    grad(E)=1.035      E(BOND)=4.357      E(ANGL)=19.263     |
 | E(IMPR)=2.953      E(VDW )=18.804     E(CDIH)=11.535     E(NOE )=61.159     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.079    grad(E)=1.244      E(BOND)=4.201      E(ANGL)=18.993     |
 | E(IMPR)=2.979      E(VDW )=18.040     E(CDIH)=10.876     E(NOE )=61.991     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.555    grad(E)=0.679      E(BOND)=4.000      E(ANGL)=18.586     |
 | E(IMPR)=2.807      E(VDW )=17.807     E(CDIH)=10.480     E(NOE )=62.875     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.068    grad(E)=0.589      E(BOND)=4.013      E(ANGL)=18.625     |
 | E(IMPR)=2.805      E(VDW )=17.569     E(CDIH)=10.447     E(NOE )=62.609     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.621    grad(E)=0.780      E(BOND)=3.949      E(ANGL)=18.725     |
 | E(IMPR)=2.838      E(VDW )=17.293     E(CDIH)=10.690     E(NOE )=62.126     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.029    grad(E)=1.164      E(BOND)=3.908      E(ANGL)=18.674     |
 | E(IMPR)=2.875      E(VDW )=17.049     E(CDIH)=11.036     E(NOE )=61.487     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.383    grad(E)=0.863      E(BOND)=3.932      E(ANGL)=18.373     |
 | E(IMPR)=2.730      E(VDW )=16.773     E(CDIH)=11.209     E(NOE )=61.365     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.735    grad(E)=0.889      E(BOND)=3.889      E(ANGL)=18.307     |
 | E(IMPR)=2.754      E(VDW )=16.505     E(CDIH)=10.977     E(NOE )=61.303     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.122    grad(E)=0.881      E(BOND)=3.728      E(ANGL)=18.399     |
 | E(IMPR)=2.775      E(VDW )=16.712     E(CDIH)=10.898     E(NOE )=60.610     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.472    grad(E)=0.850      E(BOND)=3.625      E(ANGL)=18.835     |
 | E(IMPR)=2.884      E(VDW )=16.348     E(CDIH)=10.926     E(NOE )=59.855     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.113    grad(E)=0.720      E(BOND)=3.746      E(ANGL)=18.751     |
 | E(IMPR)=2.882      E(VDW )=16.416     E(CDIH)=11.248     E(NOE )=59.070     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.656    grad(E)=0.679      E(BOND)=3.851      E(ANGL)=18.758     |
 | E(IMPR)=2.913      E(VDW )=16.044     E(CDIH)=11.733     E(NOE )=58.356     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.415    grad(E)=0.526      E(BOND)=3.849      E(ANGL)=18.581     |
 | E(IMPR)=2.970      E(VDW )=16.077     E(CDIH)=11.839     E(NOE )=58.099     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.132    grad(E)=0.705      E(BOND)=3.811      E(ANGL)=18.618     |
 | E(IMPR)=2.999      E(VDW )=15.746     E(CDIH)=11.537     E(NOE )=58.421     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.896    grad(E)=0.438      E(BOND)=3.663      E(ANGL)=18.339     |
 | E(IMPR)=2.896      E(VDW )=15.673     E(CDIH)=11.279     E(NOE )=59.047     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.749    grad(E)=0.408      E(BOND)=3.635      E(ANGL)=18.219     |
 | E(IMPR)=2.819      E(VDW )=15.684     E(CDIH)=11.291     E(NOE )=59.100     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.651    grad(E)=0.278      E(BOND)=3.655      E(ANGL)=18.028     |
 | E(IMPR)=2.820      E(VDW )=15.677     E(CDIH)=11.367     E(NOE )=59.104     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.578    grad(E)=0.272      E(BOND)=3.708      E(ANGL)=18.089     |
 | E(IMPR)=2.834      E(VDW )=15.587     E(CDIH)=11.332     E(NOE )=59.029     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.513    grad(E)=0.295      E(BOND)=3.735      E(ANGL)=18.072     |
 | E(IMPR)=2.821      E(VDW )=15.497     E(CDIH)=11.153     E(NOE )=59.237     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.439    grad(E)=0.300      E(BOND)=3.683      E(ANGL)=18.154     |
 | E(IMPR)=2.856      E(VDW )=15.320     E(CDIH)=11.089     E(NOE )=59.338     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.372    grad(E)=0.321      E(BOND)=3.607      E(ANGL)=18.160     |
 | E(IMPR)=2.880      E(VDW )=15.325     E(CDIH)=11.161     E(NOE )=59.238     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.287    grad(E)=0.292      E(BOND)=3.653      E(ANGL)=18.086     |
 | E(IMPR)=2.875      E(VDW )=15.241     E(CDIH)=11.156     E(NOE )=59.276     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.226    grad(E)=0.260      E(BOND)=3.682      E(ANGL)=18.025     |
 | E(IMPR)=2.856      E(VDW )=15.254     E(CDIH)=10.950     E(NOE )=59.458     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.151    grad(E)=0.317      E(BOND)=3.733      E(ANGL)=18.049     |
 | E(IMPR)=2.911      E(VDW )=15.274     E(CDIH)=10.977     E(NOE )=59.208     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.075    grad(E)=0.287      E(BOND)=3.760      E(ANGL)=18.176     |
 | E(IMPR)=2.959      E(VDW )=15.147     E(CDIH)=11.192     E(NOE )=58.842     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.978    grad(E)=0.405      E(BOND)=3.796      E(ANGL)=18.225     |
 | E(IMPR)=2.979      E(VDW )=15.034     E(CDIH)=11.150     E(NOE )=58.794     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.849    grad(E)=0.449      E(BOND)=3.716      E(ANGL)=18.178     |
 | E(IMPR)=3.010      E(VDW )=14.898     E(CDIH)=10.995     E(NOE )=59.051     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.665    grad(E)=0.389      E(BOND)=3.620      E(ANGL)=18.089     |
 | E(IMPR)=3.024      E(VDW )=14.879     E(CDIH)=10.913     E(NOE )=59.139     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.485    grad(E)=0.478      E(BOND)=3.668      E(ANGL)=18.225     |
 | E(IMPR)=3.118      E(VDW )=14.698     E(CDIH)=10.910     E(NOE )=58.866     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.272    grad(E)=0.446      E(BOND)=3.721      E(ANGL)=18.324     |
 | E(IMPR)=3.132      E(VDW )=14.668     E(CDIH)=10.917     E(NOE )=58.510     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.089    grad(E)=0.506      E(BOND)=3.566      E(ANGL)=18.275     |
 | E(IMPR)=3.180      E(VDW )=14.745     E(CDIH)=10.983     E(NOE )=58.339     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.912    grad(E)=0.427      E(BOND)=3.498      E(ANGL)=18.096     |
 | E(IMPR)=3.211      E(VDW )=14.775     E(CDIH)=10.913     E(NOE )=58.417     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.759    grad(E)=0.471      E(BOND)=3.652      E(ANGL)=18.099     |
 | E(IMPR)=3.334      E(VDW )=14.887     E(CDIH)=10.966     E(NOE )=57.822     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.596    grad(E)=0.296      E(BOND)=3.593      E(ANGL)=18.105     |
 | E(IMPR)=3.393      E(VDW )=15.117     E(CDIH)=11.293     E(NOE )=57.095     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.468    grad(E)=0.394      E(BOND)=3.584      E(ANGL)=18.114     |
 | E(IMPR)=3.402      E(VDW )=15.225     E(CDIH)=11.386     E(NOE )=56.757     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.360    grad(E)=0.246      E(BOND)=3.708      E(ANGL)=18.140     |
 | E(IMPR)=3.396      E(VDW )=15.450     E(CDIH)=11.285     E(NOE )=56.381     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.079 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.079  E(NOE)=  41.468

 NOEPRI: RMS diff. =   0.083,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.083,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.830798E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.414  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.651
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.907  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.855
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.778
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.77817     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.369208E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.490
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.490019     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.395
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.394867     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_36.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_36.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    37.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.141240940E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.01619     -0.03880      0.32349
         ang. mom. [amu A/ps]  :  -2783.42781 -26959.73254 -20353.77912
         kin. ener. [Kcal/mol] :      3.42082
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1616.589        E(kin)=837.061       temperature=1043.936   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1952.864        E(kin)=834.168       temperature=1040.328   |
 | Etotal =1118.696   grad(E)=59.704     E(BOND)=224.380    E(ANGL)=351.184    |
 | E(IMPR)=85.220     E(VDW )=10.824     E(CDIH)=148.005    E(NOE )=299.083    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1863.161        E(kin)=816.415       temperature=1018.187   |
 | Etotal =1046.747   grad(E)=57.971     E(BOND)=202.567    E(ANGL)=349.962    |
 | E(IMPR)=79.684     E(VDW )=13.457     E(CDIH)=115.651    E(NOE )=285.425    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1844.640        E(kin)=775.476       temperature=967.131    |
 | Etotal =1069.164   grad(E)=62.774     E(BOND)=239.145    E(ANGL)=401.916    |
 | E(IMPR)=80.914     E(VDW )=15.237     E(CDIH)=92.730     E(NOE )=239.223    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1818.682        E(kin)=807.507       temperature=1007.078   |
 | Etotal =1011.176   grad(E)=59.117     E(BOND)=201.461    E(ANGL)=339.520    |
 | E(IMPR)=88.474     E(VDW )=19.598     E(CDIH)=104.333    E(NOE )=257.789    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1846.745        E(kin)=784.786       temperature=978.742    |
 | Etotal =1061.959   grad(E)=59.786     E(BOND)=224.204    E(ANGL)=410.114    |
 | E(IMPR)=109.196    E(VDW )=21.542     E(CDIH)=99.614     E(NOE )=197.289    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1759.463        E(kin)=866.918       temperature=1081.172   |
 | Etotal =892.546    grad(E)=56.452     E(BOND)=200.691    E(ANGL)=322.307    |
 | E(IMPR)=106.098    E(VDW )=23.361     E(CDIH)=82.153     E(NOE )=157.934    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1704.144        E(kin)=771.689       temperature=962.408    |
 | Etotal =932.455    grad(E)=59.201     E(BOND)=213.000    E(ANGL)=380.553    |
 | E(IMPR)=91.691     E(VDW )=24.385     E(CDIH)=89.495     E(NOE )=133.331    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1674.825        E(kin)=806.747       temperature=1006.131   |
 | Etotal =868.077    grad(E)=58.138     E(BOND)=209.876    E(ANGL)=358.126    |
 | E(IMPR)=74.985     E(VDW )=26.092     E(CDIH)=53.437     E(NOE )=145.562    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1593.450        E(kin)=829.933       temperature=1035.046   |
 | Etotal =763.518    grad(E)=56.010     E(BOND)=204.256    E(ANGL)=332.533    |
 | E(IMPR)=86.564     E(VDW )=26.902     E(CDIH)=38.342     E(NOE )=74.920     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1525.572        E(kin)=794.175       temperature=990.451    |
 | Etotal =731.397    grad(E)=54.764     E(BOND)=178.763    E(ANGL)=326.032    |
 | E(IMPR)=77.691     E(VDW )=21.974     E(CDIH)=50.014     E(NOE )=76.923     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1546.230        E(kin)=829.519       temperature=1034.530   |
 | Etotal =716.711    grad(E)=53.388     E(BOND)=197.881    E(ANGL)=318.390    |
 | E(IMPR)=72.730     E(VDW )=18.978     E(CDIH)=32.237     E(NOE )=76.496     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1455.465        E(kin)=806.635       temperature=1005.991   |
 | Etotal =648.830    grad(E)=51.959     E(BOND)=157.051    E(ANGL)=287.013    |
 | E(IMPR)=86.995     E(VDW )=21.530     E(CDIH)=31.901     E(NOE )=64.340     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1539.368        E(kin)=808.796       temperature=1008.686   |
 | Etotal =730.572    grad(E)=55.923     E(BOND)=201.771    E(ANGL)=330.492    |
 | E(IMPR)=67.423     E(VDW )=26.159     E(CDIH)=43.251     E(NOE )=61.476     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1582.518        E(kin)=762.459       temperature=950.897    |
 | Etotal =820.058    grad(E)=55.226     E(BOND)=195.231    E(ANGL)=373.949    |
 | E(IMPR)=105.871    E(VDW )=26.862     E(CDIH)=56.905     E(NOE )=61.241     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1551.873        E(kin)=797.560       temperature=994.672    |
 | Etotal =754.313    grad(E)=54.100     E(BOND)=175.818    E(ANGL)=363.839    |
 | E(IMPR)=88.009     E(VDW )=28.523     E(CDIH)=44.301     E(NOE )=53.824     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1522.562        E(kin)=805.756       temperature=1004.895   |
 | Etotal =716.806    grad(E)=51.738     E(BOND)=158.626    E(ANGL)=374.697    |
 | E(IMPR)=75.179     E(VDW )=26.361     E(CDIH)=27.613     E(NOE )=54.329     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1537.412        E(kin)=738.565       temperature=921.098    |
 | Etotal =798.846    grad(E)=55.478     E(BOND)=208.157    E(ANGL)=420.886    |
 | E(IMPR)=85.785     E(VDW )=27.327     E(CDIH)=44.353     E(NOE )=12.338     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1471.011        E(kin)=831.259       temperature=1036.700   |
 | Etotal =639.752    grad(E)=50.971     E(BOND)=162.677    E(ANGL)=312.360    |
 | E(IMPR)=69.135     E(VDW )=23.303     E(CDIH)=46.950     E(NOE )=25.328     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1524.394        E(kin)=807.325       temperature=1006.852   |
 | Etotal =717.069    grad(E)=53.504     E(BOND)=175.354    E(ANGL)=356.294    |
 | E(IMPR)=71.272     E(VDW )=24.707     E(CDIH)=58.721     E(NOE )=30.722     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1520.987        E(kin)=811.391       temperature=1011.922   |
 | Etotal =709.596    grad(E)=52.836     E(BOND)=200.711    E(ANGL)=330.506    |
 | E(IMPR)=71.086     E(VDW )=26.888     E(CDIH)=55.714     E(NOE )=24.691     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1513.553        E(kin)=787.867       temperature=982.584    |
 | Etotal =725.687    grad(E)=52.461     E(BOND)=156.159    E(ANGL)=397.932    |
 | E(IMPR)=60.788     E(VDW )=28.535     E(CDIH)=45.262     E(NOE )=37.011     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1570.935        E(kin)=822.256       temperature=1025.472   |
 | Etotal =748.679    grad(E)=53.661     E(BOND)=183.595    E(ANGL)=370.522    |
 | E(IMPR)=80.167     E(VDW )=34.161     E(CDIH)=60.604     E(NOE )=19.630     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1570.464        E(kin)=803.298       temperature=1001.829   |
 | Etotal =767.166    grad(E)=52.858     E(BOND)=201.835    E(ANGL)=346.159    |
 | E(IMPR)=97.644     E(VDW )=37.579     E(CDIH)=57.711     E(NOE )=26.237     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1584.983        E(kin)=818.626       temperature=1020.945   |
 | Etotal =766.358    grad(E)=53.220     E(BOND)=185.351    E(ANGL)=364.996    |
 | E(IMPR)=108.244    E(VDW )=35.323     E(CDIH)=55.525     E(NOE )=16.920     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1561.097        E(kin)=785.298       temperature=979.380    |
 | Etotal =775.799    grad(E)=55.299     E(BOND)=209.952    E(ANGL)=359.908    |
 | E(IMPR)=102.536    E(VDW )=32.450     E(CDIH)=37.967     E(NOE )=32.986     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1569.186        E(kin)=832.620       temperature=1038.398   |
 | Etotal =736.566    grad(E)=54.295     E(BOND)=186.533    E(ANGL)=347.685    |
 | E(IMPR)=95.229     E(VDW )=29.199     E(CDIH)=60.475     E(NOE )=17.444     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1563.548        E(kin)=813.565       temperature=1014.633   |
 | Etotal =749.983    grad(E)=52.744     E(BOND)=197.658    E(ANGL)=338.124    |
 | E(IMPR)=114.688    E(VDW )=27.472     E(CDIH)=50.246     E(NOE )=21.795     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1535.228        E(kin)=849.931       temperature=1059.986   |
 | Etotal =685.297    grad(E)=53.075     E(BOND)=173.871    E(ANGL)=328.060    |
 | E(IMPR)=93.953     E(VDW )=28.150     E(CDIH)=38.091     E(NOE )=23.173     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1530.039        E(kin)=844.526       temperature=1053.247   |
 | Etotal =685.512    grad(E)=51.897     E(BOND)=166.872    E(ANGL)=350.502    |
 | E(IMPR)=82.312     E(VDW )=32.208     E(CDIH)=36.220     E(NOE )=17.399     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1519.684        E(kin)=824.920       temperature=1028.795   |
 | Etotal =694.764    grad(E)=51.679     E(BOND)=160.090    E(ANGL)=336.135    |
 | E(IMPR)=94.843     E(VDW )=32.651     E(CDIH)=41.827     E(NOE )=29.218     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1577.881        E(kin)=781.469       temperature=974.605    |
 | Etotal =796.412    grad(E)=54.207     E(BOND)=192.544    E(ANGL)=403.908    |
 | E(IMPR)=100.164    E(VDW )=35.900     E(CDIH)=40.216     E(NOE )=23.681     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1613.181        E(kin)=792.705       temperature=988.618    |
 | Etotal =820.476    grad(E)=55.796     E(BOND)=187.995    E(ANGL)=413.186    |
 | E(IMPR)=121.402    E(VDW )=37.101     E(CDIH)=44.393     E(NOE )=16.398     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1616.729        E(kin)=786.794       temperature=981.246    |
 | Etotal =829.935    grad(E)=54.501     E(BOND)=209.638    E(ANGL)=401.784    |
 | E(IMPR)=104.404    E(VDW )=35.999     E(CDIH)=46.513     E(NOE )=31.596     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1622.749        E(kin)=825.984       temperature=1030.122   |
 | Etotal =796.765    grad(E)=55.399     E(BOND)=200.077    E(ANGL)=403.321    |
 | E(IMPR)=88.871     E(VDW )=32.955     E(CDIH)=38.876     E(NOE )=32.665     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1603.368        E(kin)=758.016       temperature=945.356    |
 | Etotal =845.352    grad(E)=57.460     E(BOND)=210.404    E(ANGL)=428.335    |
 | E(IMPR)=97.967     E(VDW )=27.551     E(CDIH)=43.982     E(NOE )=37.114     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1566.251        E(kin)=835.570       temperature=1042.076   |
 | Etotal =730.682    grad(E)=55.147     E(BOND)=205.937    E(ANGL)=366.875    |
 | E(IMPR)=67.711     E(VDW )=23.945     E(CDIH)=39.640     E(NOE )=26.574     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1542.094        E(kin)=845.859       temperature=1054.909   |
 | Etotal =696.234    grad(E)=53.725     E(BOND)=190.634    E(ANGL)=344.424    |
 | E(IMPR)=94.397     E(VDW )=21.766     E(CDIH)=27.622     E(NOE )=17.390     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1536.704        E(kin)=799.956       temperature=997.661    |
 | Etotal =736.748    grad(E)=55.376     E(BOND)=217.125    E(ANGL)=355.070    |
 | E(IMPR)=83.559     E(VDW )=19.825     E(CDIH)=37.894     E(NOE )=23.274     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1569.806        E(kin)=822.172       temperature=1025.367   |
 | Etotal =747.635    grad(E)=53.910     E(BOND)=189.663    E(ANGL)=358.757    |
 | E(IMPR)=90.131     E(VDW )=20.019     E(CDIH)=45.309     E(NOE )=43.756     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1541.839        E(kin)=828.293       temperature=1033.001   |
 | Etotal =713.546    grad(E)=53.822     E(BOND)=175.199    E(ANGL)=370.898    |
 | E(IMPR)=63.533     E(VDW )=20.550     E(CDIH)=45.956     E(NOE )=37.411     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1561.400        E(kin)=794.729       temperature=991.142    |
 | Etotal =766.671    grad(E)=56.818     E(BOND)=218.591    E(ANGL)=367.201    |
 | E(IMPR)=83.742     E(VDW )=22.849     E(CDIH)=50.651     E(NOE )=23.638     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1595.878        E(kin)=786.063       temperature=980.334    |
 | Etotal =809.815    grad(E)=59.855     E(BOND)=212.755    E(ANGL)=410.858    |
 | E(IMPR)=75.433     E(VDW )=24.158     E(CDIH)=60.494     E(NOE )=26.117     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1567.755        E(kin)=804.564       temperature=1003.408   |
 | Etotal =763.191    grad(E)=57.370     E(BOND)=227.920    E(ANGL)=357.970    |
 | E(IMPR)=63.531     E(VDW )=25.059     E(CDIH)=48.671     E(NOE )=40.040     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1568.165        E(kin)=815.211       temperature=1016.686   |
 | Etotal =752.954    grad(E)=55.343     E(BOND)=216.077    E(ANGL)=364.498    |
 | E(IMPR)=77.479     E(VDW )=22.471     E(CDIH)=42.689     E(NOE )=29.740     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1552.364        E(kin)=814.311       temperature=1015.564   |
 | Etotal =738.053    grad(E)=54.299     E(BOND)=176.283    E(ANGL)=388.873    |
 | E(IMPR)=100.697    E(VDW )=19.458     E(CDIH)=36.467     E(NOE )=16.275     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1548.269        E(kin)=779.164       temperature=971.730    |
 | Etotal =769.105    grad(E)=59.368     E(BOND)=226.960    E(ANGL)=352.896    |
 | E(IMPR)=87.458     E(VDW )=18.344     E(CDIH)=47.109     E(NOE )=36.338     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1539.947        E(kin)=803.302       temperature=1001.834   |
 | Etotal =736.645    grad(E)=56.623     E(BOND)=186.778    E(ANGL)=346.463    |
 | E(IMPR)=91.911     E(VDW )=16.838     E(CDIH)=62.895     E(NOE )=31.762     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1547.295        E(kin)=759.821       temperature=947.607    |
 | Etotal =787.474    grad(E)=60.229     E(BOND)=225.566    E(ANGL)=365.605    |
 | E(IMPR)=114.206    E(VDW )=17.513     E(CDIH)=50.714     E(NOE )=13.870     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1574.463        E(kin)=836.918       temperature=1043.757   |
 | Etotal =737.545    grad(E)=54.264     E(BOND)=207.773    E(ANGL)=352.085    |
 | E(IMPR)=89.148     E(VDW )=18.035     E(CDIH)=40.852     E(NOE )=29.652     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1566.648        E(kin)=780.563       temperature=973.475    |
 | Etotal =786.085    grad(E)=58.306     E(BOND)=242.682    E(ANGL)=379.971    |
 | E(IMPR)=70.841     E(VDW )=21.272     E(CDIH)=52.358     E(NOE )=18.961     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1528.339        E(kin)=813.070       temperature=1014.016   |
 | Etotal =715.269    grad(E)=57.146     E(BOND)=222.789    E(ANGL)=339.363    |
 | E(IMPR)=66.706     E(VDW )=20.294     E(CDIH)=51.580     E(NOE )=14.536     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1560.953        E(kin)=808.738       temperature=1008.614   |
 | Etotal =752.215    grad(E)=59.477     E(BOND)=216.332    E(ANGL)=369.238    |
 | E(IMPR)=83.931     E(VDW )=19.049     E(CDIH)=36.357     E(NOE )=27.307     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1588.605        E(kin)=764.078       temperature=952.915    |
 | Etotal =824.528    grad(E)=60.174     E(BOND)=239.063    E(ANGL)=401.994    |
 | E(IMPR)=102.423    E(VDW )=17.103     E(CDIH)=40.072     E(NOE )=23.873     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1570.919        E(kin)=808.088       temperature=1007.802   |
 | Etotal =762.831    grad(E)=56.429     E(BOND)=195.943    E(ANGL)=382.437    |
 | E(IMPR)=80.522     E(VDW )=17.157     E(CDIH)=49.077     E(NOE )=37.696     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1580.459        E(kin)=839.852       temperature=1047.418   |
 | Etotal =740.606    grad(E)=56.495     E(BOND)=215.844    E(ANGL)=349.926    |
 | E(IMPR)=81.641     E(VDW )=15.523     E(CDIH)=51.199     E(NOE )=26.472     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1545.791        E(kin)=846.160       temperature=1055.284   |
 | Etotal =699.631    grad(E)=57.197     E(BOND)=212.984    E(ANGL)=318.893    |
 | E(IMPR)=77.186     E(VDW )=14.342     E(CDIH)=56.564     E(NOE )=19.663     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1568.609        E(kin)=819.788       temperature=1022.395   |
 | Etotal =748.820    grad(E)=57.515     E(BOND)=227.022    E(ANGL)=354.634    |
 | E(IMPR)=70.885     E(VDW )=15.114     E(CDIH)=62.261     E(NOE )=18.904     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1562.668        E(kin)=813.564       temperature=1014.632   |
 | Etotal =749.105    grad(E)=56.663     E(BOND)=214.917    E(ANGL)=380.985    |
 | E(IMPR)=72.515     E(VDW )=16.893     E(CDIH)=53.061     E(NOE )=10.734     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1599.058        E(kin)=827.277       temperature=1031.734   |
 | Etotal =771.781    grad(E)=58.406     E(BOND)=221.496    E(ANGL)=377.593    |
 | E(IMPR)=83.324     E(VDW )=16.761     E(CDIH)=51.070     E(NOE )=21.537     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1591.100        E(kin)=805.481       temperature=1004.552   |
 | Etotal =785.619    grad(E)=61.225     E(BOND)=234.296    E(ANGL)=324.000    |
 | E(IMPR)=102.302    E(VDW )=17.223     E(CDIH)=66.990     E(NOE )=40.807     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1626.804        E(kin)=772.969       temperature=964.005    |
 | Etotal =853.835    grad(E)=59.464     E(BOND)=241.613    E(ANGL)=399.045    |
 | E(IMPR)=111.745    E(VDW )=18.367     E(CDIH)=59.478     E(NOE )=23.586     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1628.948        E(kin)=798.822       temperature=996.246    |
 | Etotal =830.126    grad(E)=60.321     E(BOND)=208.787    E(ANGL)=410.666    |
 | E(IMPR)=121.562    E(VDW )=19.927     E(CDIH)=56.639     E(NOE )=12.546     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1601.049        E(kin)=822.752       temperature=1026.091   |
 | Etotal =778.297    grad(E)=59.868     E(BOND)=230.080    E(ANGL)=348.729    |
 | E(IMPR)=74.190     E(VDW )=20.851     E(CDIH)=76.532     E(NOE )=27.915     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1595.952        E(kin)=839.236       temperature=1046.649   |
 | Etotal =756.716    grad(E)=59.640     E(BOND)=200.004    E(ANGL)=367.306    |
 | E(IMPR)=62.044     E(VDW )=22.070     E(CDIH)=83.670     E(NOE )=21.622     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1581.356        E(kin)=785.650       temperature=979.819    |
 | Etotal =795.706    grad(E)=60.501     E(BOND)=220.380    E(ANGL)=360.551    |
 | E(IMPR)=99.233     E(VDW )=22.402     E(CDIH)=72.735     E(NOE )=20.404     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1578.134        E(kin)=827.490       temperature=1031.999   |
 | Etotal =750.644    grad(E)=60.556     E(BOND)=226.094    E(ANGL)=357.849    |
 | E(IMPR)=70.628     E(VDW )=23.042     E(CDIH)=56.117     E(NOE )=16.913     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1621.940        E(kin)=824.748       temperature=1028.581   |
 | Etotal =797.192    grad(E)=61.095     E(BOND)=231.752    E(ANGL)=371.486    |
 | E(IMPR)=83.181     E(VDW )=23.940     E(CDIH)=52.033     E(NOE )=34.801     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1620.963        E(kin)=786.236       temperature=980.550    |
 | Etotal =834.727    grad(E)=63.968     E(BOND)=255.304    E(ANGL)=369.349    |
 | E(IMPR)=81.096     E(VDW )=24.821     E(CDIH)=78.378     E(NOE )=25.779     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1615.915        E(kin)=798.447       temperature=995.779    |
 | Etotal =817.468    grad(E)=59.826     E(BOND)=239.510    E(ANGL)=388.967    |
 | E(IMPR)=72.113     E(VDW )=25.676     E(CDIH)=76.500     E(NOE )=14.701     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1573.646        E(kin)=839.744       temperature=1047.283   |
 | Etotal =733.902    grad(E)=60.854     E(BOND)=230.030    E(ANGL)=348.170    |
 | E(IMPR)=65.237     E(VDW )=24.891     E(CDIH)=50.231     E(NOE )=15.342     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1621.528        E(kin)=766.864       temperature=956.391    |
 | Etotal =854.664    grad(E)=63.018     E(BOND)=243.404    E(ANGL)=428.953    |
 | E(IMPR)=77.115     E(VDW )=24.717     E(CDIH)=52.433     E(NOE )=28.043     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1636.647        E(kin)=830.351       temperature=1035.568   |
 | Etotal =806.296    grad(E)=61.052     E(BOND)=244.777    E(ANGL)=376.493    |
 | E(IMPR)=87.921     E(VDW )=23.471     E(CDIH)=59.525     E(NOE )=14.110     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1633.110        E(kin)=780.993       temperature=974.011    |
 | Etotal =852.117    grad(E)=65.705     E(BOND)=268.725    E(ANGL)=402.006    |
 | E(IMPR)=74.057     E(VDW )=22.592     E(CDIH)=66.530     E(NOE )=18.208     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1594.353        E(kin)=784.076       temperature=977.857    |
 | Etotal =810.277    grad(E)=64.167     E(BOND)=247.805    E(ANGL)=399.515    |
 | E(IMPR)=70.473     E(VDW )=24.131     E(CDIH)=53.343     E(NOE )=15.010     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1598.687        E(kin)=761.480       temperature=949.675    |
 | Etotal =837.207    grad(E)=63.612     E(BOND)=241.251    E(ANGL)=409.869    |
 | E(IMPR)=102.432    E(VDW )=23.519     E(CDIH)=41.751     E(NOE )=18.385     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1601.208        E(kin)=836.935       temperature=1043.779   |
 | Etotal =764.273    grad(E)=59.566     E(BOND)=224.840    E(ANGL)=370.072    |
 | E(IMPR)=78.631     E(VDW )=22.567     E(CDIH)=48.047     E(NOE )=20.116     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1569.747        E(kin)=780.239       temperature=973.072    |
 | Etotal =789.508    grad(E)=64.451     E(BOND)=253.402    E(ANGL)=370.693    |
 | E(IMPR)=73.829     E(VDW )=22.134     E(CDIH)=46.677     E(NOE )=22.773     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1583.791        E(kin)=830.381       temperature=1035.605   |
 | Etotal =753.410    grad(E)=61.816     E(BOND)=231.986    E(ANGL)=369.082    |
 | E(IMPR)=73.770     E(VDW )=22.496     E(CDIH)=36.073     E(NOE )=20.003     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1617.053        E(kin)=761.877       temperature=950.171    |
 | Etotal =855.176    grad(E)=68.218     E(BOND)=264.007    E(ANGL)=435.589    |
 | E(IMPR)=76.136     E(VDW )=24.834     E(CDIH)=30.721     E(NOE )=23.890     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1596.928        E(kin)=783.558       temperature=977.210    |
 | Etotal =813.370    grad(E)=65.310     E(BOND)=300.146    E(ANGL)=357.454    |
 | E(IMPR)=79.788     E(VDW )=23.650     E(CDIH)=31.846     E(NOE )=20.486     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1580.178        E(kin)=832.006       temperature=1037.632   |
 | Etotal =748.172    grad(E)=60.641     E(BOND)=201.565    E(ANGL)=387.155    |
 | E(IMPR)=76.788     E(VDW )=23.483     E(CDIH)=32.838     E(NOE )=26.343     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1596.271        E(kin)=799.136       temperature=996.638    |
 | Etotal =797.135    grad(E)=63.921     E(BOND)=251.567    E(ANGL)=370.487    |
 | E(IMPR)=92.850     E(VDW )=24.255     E(CDIH)=37.881     E(NOE )=20.095     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1590.058        E(kin)=781.723       temperature=974.922    |
 | Etotal =808.335    grad(E)=66.298     E(BOND)=275.591    E(ANGL)=362.182    |
 | E(IMPR)=89.126     E(VDW )=22.841     E(CDIH)=36.530     E(NOE )=22.064     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1587.598        E(kin)=793.747       temperature=989.917    |
 | Etotal =793.851    grad(E)=64.698     E(BOND)=254.323    E(ANGL)=379.573    |
 | E(IMPR)=91.254     E(VDW )=21.421     E(CDIH)=36.285     E(NOE )=10.995     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1584.201        E(kin)=814.856       temperature=1016.243   |
 | Etotal =769.345    grad(E)=59.295     E(BOND)=245.172    E(ANGL)=362.380    |
 | E(IMPR)=86.962     E(VDW )=21.215     E(CDIH)=32.083     E(NOE )=21.533     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1605.620        E(kin)=829.933       temperature=1035.047   |
 | Etotal =775.687    grad(E)=61.752     E(BOND)=228.810    E(ANGL)=370.329    |
 | E(IMPR)=89.524     E(VDW )=19.926     E(CDIH)=37.386     E(NOE )=29.712     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1584.416        E(kin)=809.687       temperature=1009.797   |
 | Etotal =774.728    grad(E)=59.684     E(BOND)=226.160    E(ANGL)=386.325    |
 | E(IMPR)=80.293     E(VDW )=21.215     E(CDIH)=39.905     E(NOE )=20.830     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1596.990        E(kin)=789.399       temperature=984.495    |
 | Etotal =807.591    grad(E)=61.607     E(BOND)=247.586    E(ANGL)=394.311    |
 | E(IMPR)=82.896     E(VDW )=19.889     E(CDIH)=24.688     E(NOE )=38.220     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1606.343        E(kin)=788.124       temperature=982.904    |
 | Etotal =818.219    grad(E)=64.350     E(BOND)=242.663    E(ANGL)=408.562    |
 | E(IMPR)=86.927     E(VDW )=19.620     E(CDIH)=34.528     E(NOE )=25.919     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1615.619        E(kin)=827.164       temperature=1031.594   |
 | Etotal =788.455    grad(E)=63.163     E(BOND)=294.079    E(ANGL)=352.767    |
 | E(IMPR)=67.444     E(VDW )=19.400     E(CDIH)=32.323     E(NOE )=22.443     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1614.552        E(kin)=770.696       temperature=961.169    |
 | Etotal =843.856    grad(E)=64.812     E(BOND)=274.782    E(ANGL)=394.528    |
 | E(IMPR)=99.836     E(VDW )=17.602     E(CDIH)=27.248     E(NOE )=29.859     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1610.946        E(kin)=789.912       temperature=985.134    |
 | Etotal =821.034    grad(E)=63.453     E(BOND)=250.315    E(ANGL)=392.555    |
 | E(IMPR)=90.204     E(VDW )=19.102     E(CDIH)=31.191     E(NOE )=37.667     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1615.435        E(kin)=835.400       temperature=1041.865   |
 | Etotal =780.034    grad(E)=64.569     E(BOND)=244.342    E(ANGL)=362.126    |
 | E(IMPR)=96.931     E(VDW )=20.563     E(CDIH)=32.054     E(NOE )=24.018     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1591.081        E(kin)=815.129       temperature=1016.583   |
 | Etotal =775.953    grad(E)=63.023     E(BOND)=235.013    E(ANGL)=376.013    |
 | E(IMPR)=89.596     E(VDW )=25.521     E(CDIH)=29.129     E(NOE )=20.682     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1603.915        E(kin)=825.159       temperature=1029.092   |
 | Etotal =778.756    grad(E)=62.210     E(BOND)=258.809    E(ANGL)=338.738    |
 | E(IMPR)=93.676     E(VDW )=25.071     E(CDIH)=46.179     E(NOE )=16.283     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1590.813        E(kin)=806.742       temperature=1006.125   |
 | Etotal =784.070    grad(E)=60.918     E(BOND)=243.575    E(ANGL)=373.197    |
 | E(IMPR)=87.390     E(VDW )=24.817     E(CDIH)=44.594     E(NOE )=10.498     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1622.315        E(kin)=802.221       temperature=1000.486   |
 | Etotal =820.094    grad(E)=64.465     E(BOND)=238.271    E(ANGL)=413.373    |
 | E(IMPR)=93.976     E(VDW )=22.379     E(CDIH)=40.414     E(NOE )=11.680     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1606.621        E(kin)=829.818       temperature=1034.903   |
 | Etotal =776.803    grad(E)=62.574     E(BOND)=231.289    E(ANGL)=382.436    |
 | E(IMPR)=82.541     E(VDW )=19.795     E(CDIH)=46.539     E(NOE )=14.203     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1614.794        E(kin)=802.187       temperature=1000.443   |
 | Etotal =812.607    grad(E)=63.161     E(BOND)=267.945    E(ANGL)=363.196    |
 | E(IMPR)=108.510    E(VDW )=19.772     E(CDIH)=37.006     E(NOE )=16.179     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1610.988        E(kin)=833.402       temperature=1039.373   |
 | Etotal =777.586    grad(E)=61.779     E(BOND)=241.608    E(ANGL)=388.060    |
 | E(IMPR)=71.241     E(VDW )=18.163     E(CDIH)=43.628     E(NOE )=14.886     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1614.697        E(kin)=794.368       temperature=990.692    |
 | Etotal =820.329    grad(E)=63.735     E(BOND)=252.429    E(ANGL)=387.665    |
 | E(IMPR)=68.214     E(VDW )=18.574     E(CDIH)=64.235     E(NOE )=29.213     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1627.973        E(kin)=774.583       temperature=966.017    |
 | Etotal =853.391    grad(E)=66.880     E(BOND)=268.256    E(ANGL)=408.888    |
 | E(IMPR)=89.380     E(VDW )=18.664     E(CDIH)=47.596     E(NOE )=20.607     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1625.096        E(kin)=802.245       temperature=1000.516   |
 | Etotal =822.851    grad(E)=66.193     E(BOND)=276.068    E(ANGL)=384.865    |
 | E(IMPR)=83.514     E(VDW )=19.174     E(CDIH)=47.452     E(NOE )=11.777     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1611.963        E(kin)=798.951       temperature=996.407    |
 | Etotal =813.012    grad(E)=65.910     E(BOND)=233.101    E(ANGL)=422.474    |
 | E(IMPR)=86.026     E(VDW )=17.848     E(CDIH)=37.021     E(NOE )=16.542     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1605.945        E(kin)=776.139       temperature=967.958    |
 | Etotal =829.806    grad(E)=66.124     E(BOND)=276.122    E(ANGL)=411.715    |
 | E(IMPR)=72.397     E(VDW )=17.149     E(CDIH)=29.269     E(NOE )=23.155     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1610.165        E(kin)=807.861       temperature=1007.519   |
 | Etotal =802.304    grad(E)=64.590     E(BOND)=264.915    E(ANGL)=393.484    |
 | E(IMPR)=68.184     E(VDW )=17.543     E(CDIH)=40.320     E(NOE )=17.859     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1601.597        E(kin)=781.456       temperature=974.589    |
 | Etotal =820.141    grad(E)=63.111     E(BOND)=244.539    E(ANGL)=429.376    |
 | E(IMPR)=85.521     E(VDW )=19.590     E(CDIH)=30.562     E(NOE )=10.553     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1603.215        E(kin)=852.304       temperature=1062.947   |
 | Etotal =750.910    grad(E)=63.687     E(BOND)=273.758    E(ANGL)=322.892    |
 | E(IMPR)=85.860     E(VDW )=19.991     E(CDIH)=34.823     E(NOE )=13.586     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1604.168        E(kin)=805.201       temperature=1004.202   |
 | Etotal =798.967    grad(E)=64.643     E(BOND)=272.176    E(ANGL)=375.549    |
 | E(IMPR)=80.180     E(VDW )=20.153     E(CDIH)=25.632     E(NOE )=25.278     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1559.868        E(kin)=780.398       temperature=973.270    |
 | Etotal =779.469    grad(E)=64.953     E(BOND)=276.364    E(ANGL)=385.302    |
 | E(IMPR)=71.031     E(VDW )=17.832     E(CDIH)=19.026     E(NOE )=9.914      |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1587.812        E(kin)=784.459       temperature=978.334    |
 | Etotal =803.353    grad(E)=66.806     E(BOND)=301.139    E(ANGL)=349.678    |
 | E(IMPR)=96.292     E(VDW )=15.599     E(CDIH)=28.406     E(NOE )=12.239     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1604.110        E(kin)=794.196       temperature=990.477    |
 | Etotal =809.914    grad(E)=65.124     E(BOND)=275.841    E(ANGL)=395.395    |
 | E(IMPR)=75.085     E(VDW )=16.143     E(CDIH)=21.126     E(NOE )=26.325     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1625.616        E(kin)=817.222       temperature=1019.194   |
 | Etotal =808.394    grad(E)=66.003     E(BOND)=276.792    E(ANGL)=387.737    |
 | E(IMPR)=83.683     E(VDW )=17.633     E(CDIH)=19.494     E(NOE )=23.055     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1619.627        E(kin)=833.844       temperature=1039.925   |
 | Etotal =785.783    grad(E)=65.069     E(BOND)=269.971    E(ANGL)=356.194    |
 | E(IMPR)=95.906     E(VDW )=17.789     E(CDIH)=31.287     E(NOE )=14.635     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1620.954        E(kin)=790.381       temperature=985.719    |
 | Etotal =830.573    grad(E)=63.566     E(BOND)=246.697    E(ANGL)=419.508    |
 | E(IMPR)=80.177     E(VDW )=18.834     E(CDIH)=45.788     E(NOE )=19.569     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1611.850        E(kin)=778.516       temperature=970.922    |
 | Etotal =833.334    grad(E)=66.007     E(BOND)=260.147    E(ANGL)=429.883    |
 | E(IMPR)=74.022     E(VDW )=19.001     E(CDIH)=23.792     E(NOE )=26.489     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1614.623        E(kin)=823.394       temperature=1026.891   |
 | Etotal =791.230    grad(E)=64.035     E(BOND)=267.143    E(ANGL)=388.140    |
 | E(IMPR)=71.221     E(VDW )=18.804     E(CDIH)=16.803     E(NOE )=29.119     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1600.463        E(kin)=834.250       temperature=1040.430   |
 | Etotal =766.213    grad(E)=60.633     E(BOND)=229.354    E(ANGL)=391.460    |
 | E(IMPR)=69.007     E(VDW )=17.746     E(CDIH)=29.243     E(NOE )=29.403     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1602.920        E(kin)=804.068       temperature=1002.790   |
 | Etotal =798.852    grad(E)=64.960     E(BOND)=268.488    E(ANGL)=375.270    |
 | E(IMPR)=90.315     E(VDW )=17.726     E(CDIH)=28.741     E(NOE )=18.312     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1614.585        E(kin)=775.659       temperature=967.359    |
 | Etotal =838.926    grad(E)=65.754     E(BOND)=247.758    E(ANGL)=458.365    |
 | E(IMPR)=69.738     E(VDW )=16.128     E(CDIH)=33.604     E(NOE )=13.333     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1603.704        E(kin)=820.654       temperature=1023.474   |
 | Etotal =783.050    grad(E)=65.613     E(BOND)=266.659    E(ANGL)=367.576    |
 | E(IMPR)=80.897     E(VDW )=17.302     E(CDIH)=29.766     E(NOE )=20.851     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1582.411        E(kin)=784.093       temperature=977.878    |
 | Etotal =798.318    grad(E)=65.062     E(BOND)=259.295    E(ANGL)=404.091    |
 | E(IMPR)=74.220     E(VDW )=16.388     E(CDIH)=26.539     E(NOE )=17.786     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1594.159        E(kin)=787.753       temperature=982.441    |
 | Etotal =806.407    grad(E)=64.546     E(BOND)=272.072    E(ANGL)=385.599    |
 | E(IMPR)=77.211     E(VDW )=17.476     E(CDIH)=33.677     E(NOE )=20.371     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1612.167        E(kin)=795.026       temperature=991.512    |
 | Etotal =817.141    grad(E)=64.422     E(BOND)=270.051    E(ANGL)=381.510    |
 | E(IMPR)=88.380     E(VDW )=16.234     E(CDIH)=36.256     E(NOE )=24.711     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1640.251        E(kin)=785.481       temperature=979.609    |
 | Etotal =854.769    grad(E)=68.476     E(BOND)=285.394    E(ANGL)=403.388    |
 | E(IMPR)=64.810     E(VDW )=18.686     E(CDIH)=57.279     E(NOE )=25.213     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1623.265        E(kin)=764.476       temperature=953.413    |
 | Etotal =858.789    grad(E)=66.416     E(BOND)=278.183    E(ANGL)=398.354    |
 | E(IMPR)=86.181     E(VDW )=18.901     E(CDIH)=55.049     E(NOE )=22.122     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1599.944        E(kin)=746.665       temperature=931.200    |
 | Etotal =853.279    grad(E)=67.158     E(BOND)=284.553    E(ANGL)=397.713    |
 | E(IMPR)=87.932     E(VDW )=20.138     E(CDIH)=38.495     E(NOE )=24.448     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1635.056        E(kin)=838.859       temperature=1046.178   |
 | Etotal =796.197    grad(E)=64.030     E(BOND)=267.986    E(ANGL)=371.931    |
 | E(IMPR)=68.131     E(VDW )=19.195     E(CDIH)=43.450     E(NOE )=25.504     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1615.929        E(kin)=777.049       temperature=969.092    |
 | Etotal =838.880    grad(E)=64.712     E(BOND)=255.056    E(ANGL)=403.878    |
 | E(IMPR)=108.194    E(VDW )=19.181     E(CDIH)=37.945     E(NOE )=14.627     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1577.196        E(kin)=817.069       temperature=1019.003   |
 | Etotal =760.127    grad(E)=62.271     E(BOND)=228.755    E(ANGL)=402.086    |
 | E(IMPR)=60.651     E(VDW )=18.675     E(CDIH)=35.469     E(NOE )=14.491     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1584.084        E(kin)=818.228       temperature=1020.448   |
 | Etotal =765.857    grad(E)=62.803     E(BOND)=279.063    E(ANGL)=351.267    |
 | E(IMPR)=59.304     E(VDW )=20.174     E(CDIH)=29.614     E(NOE )=26.434     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1549.813        E(kin)=821.012       temperature=1023.921   |
 | Etotal =728.801    grad(E)=62.786     E(BOND)=240.852    E(ANGL)=357.112    |
 | E(IMPR)=68.666     E(VDW )=18.300     E(CDIH)=31.690     E(NOE )=12.181     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1561.664        E(kin)=812.272       temperature=1013.021   |
 | Etotal =749.392    grad(E)=63.730     E(BOND)=242.613    E(ANGL)=370.228    |
 | E(IMPR)=71.112     E(VDW )=17.432     E(CDIH)=36.324     E(NOE )=11.683     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1579.698        E(kin)=785.979       temperature=980.230    |
 | Etotal =793.718    grad(E)=65.468     E(BOND)=277.619    E(ANGL)=365.018    |
 | E(IMPR)=87.540     E(VDW )=16.573     E(CDIH)=31.707     E(NOE )=15.262     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1617.907        E(kin)=818.006       temperature=1020.172   |
 | Etotal =799.901    grad(E)=62.443     E(BOND)=257.917    E(ANGL)=387.588    |
 | E(IMPR)=72.257     E(VDW )=16.056     E(CDIH)=34.002     E(NOE )=32.081     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1632.417        E(kin)=828.141       temperature=1032.811   |
 | Etotal =804.276    grad(E)=64.202     E(BOND)=271.071    E(ANGL)=369.092    |
 | E(IMPR)=71.619     E(VDW )=17.390     E(CDIH)=29.722     E(NOE )=45.382     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1635.773        E(kin)=817.929       temperature=1020.076   |
 | Etotal =817.844    grad(E)=65.557     E(BOND)=251.810    E(ANGL)=416.753    |
 | E(IMPR)=75.857     E(VDW )=17.026     E(CDIH)=24.563     E(NOE )=31.834     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1613.674        E(kin)=804.202       temperature=1002.957   |
 | Etotal =809.472    grad(E)=66.770     E(BOND)=285.988    E(ANGL)=360.414    |
 | E(IMPR)=100.628    E(VDW )=17.355     E(CDIH)=26.797     E(NOE )=18.290     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1606.318        E(kin)=818.109       temperature=1020.301   |
 | Etotal =788.208    grad(E)=64.873     E(BOND)=262.598    E(ANGL)=382.955    |
 | E(IMPR)=75.050     E(VDW )=16.164     E(CDIH)=32.125     E(NOE )=19.316     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1585.917        E(kin)=805.534       temperature=1004.617   |
 | Etotal =780.383    grad(E)=64.680     E(BOND)=261.001    E(ANGL)=368.643    |
 | E(IMPR)=77.582     E(VDW )=14.227     E(CDIH)=27.715     E(NOE )=31.215     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1604.996        E(kin)=761.637       temperature=949.872    |
 | Etotal =843.359    grad(E)=65.518     E(BOND)=261.459    E(ANGL)=420.386    |
 | E(IMPR)=93.908     E(VDW )=14.486     E(CDIH)=28.900     E(NOE )=24.220     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1608.289        E(kin)=766.685       temperature=956.167    |
 | Etotal =841.604    grad(E)=65.092     E(BOND)=286.943    E(ANGL)=404.164    |
 | E(IMPR)=83.211     E(VDW )=13.940     E(CDIH)=28.530     E(NOE )=24.816     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1605.976        E(kin)=776.881       temperature=968.883    |
 | Etotal =829.095    grad(E)=66.761     E(BOND)=268.498    E(ANGL)=401.944    |
 | E(IMPR)=81.504     E(VDW )=16.006     E(CDIH)=38.500     E(NOE )=22.643     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1638.234        E(kin)=840.384       temperature=1048.081   |
 | Etotal =797.850    grad(E)=62.927     E(BOND)=257.081    E(ANGL)=379.287    |
 | E(IMPR)=75.412     E(VDW )=16.343     E(CDIH)=46.833     E(NOE )=22.894     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1602.777        E(kin)=771.342       temperature=961.974    |
 | Etotal =831.435    grad(E)=63.170     E(BOND)=253.346    E(ANGL)=396.087    |
 | E(IMPR)=101.340    E(VDW )=16.068     E(CDIH)=38.484     E(NOE )=26.111     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1595.783        E(kin)=808.118       temperature=1007.841   |
 | Etotal =787.665    grad(E)=63.831     E(BOND)=267.025    E(ANGL)=371.112    |
 | E(IMPR)=77.866     E(VDW )=15.250     E(CDIH)=41.470     E(NOE )=14.942     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1582.892        E(kin)=839.377       temperature=1046.824   |
 | Etotal =743.515    grad(E)=64.112     E(BOND)=244.394    E(ANGL)=357.689    |
 | E(IMPR)=61.329     E(VDW )=16.465     E(CDIH)=43.198     E(NOE )=20.441     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1586.805        E(kin)=800.218       temperature=997.988    |
 | Etotal =786.586    grad(E)=64.403     E(BOND)=262.669    E(ANGL)=380.920    |
 | E(IMPR)=70.664     E(VDW )=18.719     E(CDIH)=40.277     E(NOE )=13.337     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1585.761        E(kin)=774.188       temperature=965.524    |
 | Etotal =811.574    grad(E)=69.116     E(BOND)=304.601    E(ANGL)=361.144    |
 | E(IMPR)=71.804     E(VDW )=19.494     E(CDIH)=28.831     E(NOE )=25.701     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1592.733        E(kin)=798.125       temperature=995.377    |
 | Etotal =794.608    grad(E)=66.872     E(BOND)=268.392    E(ANGL)=397.215    |
 | E(IMPR)=60.567     E(VDW )=19.477     E(CDIH)=32.910     E(NOE )=16.046     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1617.361        E(kin)=787.820       temperature=982.526    |
 | Etotal =829.541    grad(E)=65.188     E(BOND)=280.692    E(ANGL)=381.353    |
 | E(IMPR)=89.468     E(VDW )=18.599     E(CDIH)=38.722     E(NOE )=20.705     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1584.803        E(kin)=803.055       temperature=1001.526   |
 | Etotal =781.748    grad(E)=64.640     E(BOND)=245.362    E(ANGL)=372.301    |
 | E(IMPR)=93.209     E(VDW )=19.098     E(CDIH)=34.418     E(NOE )=17.361     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1599.092        E(kin)=800.724       temperature=998.619    |
 | Etotal =798.367    grad(E)=67.581     E(BOND)=271.360    E(ANGL)=380.875    |
 | E(IMPR)=66.979     E(VDW )=20.218     E(CDIH)=46.641     E(NOE )=12.294     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1618.429        E(kin)=814.025       temperature=1015.207   |
 | Etotal =804.404    grad(E)=66.114     E(BOND)=277.462    E(ANGL)=353.174    |
 | E(IMPR)=80.947     E(VDW )=18.609     E(CDIH)=55.410     E(NOE )=18.802     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1603.947        E(kin)=776.169       temperature=967.995    |
 | Etotal =827.778    grad(E)=69.587     E(BOND)=262.594    E(ANGL)=411.702    |
 | E(IMPR)=77.703     E(VDW )=17.862     E(CDIH)=36.052     E(NOE )=21.864     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1606.026        E(kin)=797.314       temperature=994.366    |
 | Etotal =808.712    grad(E)=65.046     E(BOND)=278.238    E(ANGL)=384.639    |
 | E(IMPR)=89.345     E(VDW )=14.521     E(CDIH)=25.711     E(NOE )=16.259     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1608.822        E(kin)=781.805       temperature=975.024    |
 | Etotal =827.017    grad(E)=67.939     E(BOND)=266.807    E(ANGL)=418.448    |
 | E(IMPR)=73.377     E(VDW )=14.451     E(CDIH)=33.239     E(NOE )=20.695     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1619.557        E(kin)=776.724       temperature=968.688    |
 | Etotal =842.832    grad(E)=68.131     E(BOND)=262.295    E(ANGL)=422.117    |
 | E(IMPR)=79.706     E(VDW )=14.437     E(CDIH)=33.422     E(NOE )=30.856     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1596.303        E(kin)=794.558       temperature=990.928    |
 | Etotal =801.745    grad(E)=67.576     E(BOND)=260.745    E(ANGL)=389.881    |
 | E(IMPR)=68.458     E(VDW )=15.261     E(CDIH)=41.313     E(NOE )=26.087     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1596.111        E(kin)=816.887       temperature=1018.776   |
 | Etotal =779.224    grad(E)=66.583     E(BOND)=240.808    E(ANGL)=370.232    |
 | E(IMPR)=93.958     E(VDW )=15.368     E(CDIH)=41.085     E(NOE )=17.773     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1587.272        E(kin)=821.837       temperature=1024.950   |
 | Etotal =765.435    grad(E)=65.692     E(BOND)=262.804    E(ANGL)=363.377    |
 | E(IMPR)=77.412     E(VDW )=15.968     E(CDIH)=36.754     E(NOE )=9.121      |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1604.023        E(kin)=812.403       temperature=1013.184   |
 | Etotal =791.620    grad(E)=66.955     E(BOND)=268.041    E(ANGL)=377.651    |
 | E(IMPR)=71.303     E(VDW )=15.187     E(CDIH)=40.927     E(NOE )=18.511     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1609.267        E(kin)=772.575       temperature=963.513    |
 | Etotal =836.692    grad(E)=67.381     E(BOND)=264.755    E(ANGL)=400.683    |
 | E(IMPR)=103.728    E(VDW )=17.529     E(CDIH)=34.692     E(NOE )=15.306     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1587.636        E(kin)=763.712       temperature=952.460    |
 | Etotal =823.924    grad(E)=69.232     E(BOND)=268.225    E(ANGL)=392.773    |
 | E(IMPR)=96.782     E(VDW )=17.652     E(CDIH)=31.768     E(NOE )=16.724     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1580.421        E(kin)=763.469       temperature=952.156    |
 | Etotal =816.952    grad(E)=68.346     E(BOND)=314.691    E(ANGL)=369.902    |
 | E(IMPR)=72.893     E(VDW )=18.759     E(CDIH)=30.227     E(NOE )=10.481     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1568.159        E(kin)=798.964       temperature=996.423    |
 | Etotal =769.196    grad(E)=67.424     E(BOND)=248.729    E(ANGL)=382.853    |
 | E(IMPR)=78.266     E(VDW )=17.166     E(CDIH)=30.678     E(NOE )=11.503     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1588.741        E(kin)=841.943       temperature=1050.025   |
 | Etotal =746.798    grad(E)=64.231     E(BOND)=196.928    E(ANGL)=406.623    |
 | E(IMPR)=67.249     E(VDW )=17.361     E(CDIH)=43.286     E(NOE )=15.350     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1575.780        E(kin)=856.048       temperature=1067.615   |
 | Etotal =719.733    grad(E)=62.474     E(BOND)=219.290    E(ANGL)=362.725    |
 | E(IMPR)=71.357     E(VDW )=18.781     E(CDIH)=32.606     E(NOE )=14.974     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1586.556        E(kin)=797.144       temperature=994.154    |
 | Etotal =789.412    grad(E)=69.038     E(BOND)=255.335    E(ANGL)=392.352    |
 | E(IMPR)=69.470     E(VDW )=19.214     E(CDIH)=27.693     E(NOE )=25.347     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1616.067        E(kin)=815.852       temperature=1017.486   |
 | Etotal =800.215    grad(E)=64.788     E(BOND)=280.067    E(ANGL)=387.726    |
 | E(IMPR)=65.300     E(VDW )=18.616     E(CDIH)=31.916     E(NOE )=16.590     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1617.405        E(kin)=794.079       temperature=990.332    |
 | Etotal =823.326    grad(E)=72.629     E(BOND)=309.794    E(ANGL)=366.031    |
 | E(IMPR)=71.153     E(VDW )=19.882     E(CDIH)=36.184     E(NOE )=20.281     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1595.894        E(kin)=786.625       temperature=981.035    |
 | Etotal =809.269    grad(E)=65.763     E(BOND)=255.592    E(ANGL)=415.463    |
 | E(IMPR)=74.280     E(VDW )=20.641     E(CDIH)=32.534     E(NOE )=10.759     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1605.506        E(kin)=783.363       temperature=976.968    |
 | Etotal =822.142    grad(E)=70.718     E(BOND)=309.632    E(ANGL)=354.499    |
 | E(IMPR)=86.915     E(VDW )=18.503     E(CDIH)=39.013     E(NOE )=13.579     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1619.873        E(kin)=774.735       temperature=966.207    |
 | Etotal =845.137    grad(E)=71.159     E(BOND)=318.886    E(ANGL)=373.616    |
 | E(IMPR)=89.820     E(VDW )=17.416     E(CDIH)=34.107     E(NOE )=11.293     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1607.819        E(kin)=788.675       temperature=983.592    |
 | Etotal =819.144    grad(E)=70.787     E(BOND)=290.440    E(ANGL)=382.095    |
 | E(IMPR)=79.352     E(VDW )=19.410     E(CDIH)=34.745     E(NOE )=13.102     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1622.869        E(kin)=758.674       temperature=946.177    |
 | Etotal =864.194    grad(E)=70.550     E(BOND)=267.193    E(ANGL)=427.628    |
 | E(IMPR)=86.373     E(VDW )=20.281     E(CDIH)=40.358     E(NOE )=22.361     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1609.642        E(kin)=834.715       temperature=1041.010   |
 | Etotal =774.927    grad(E)=67.674     E(BOND)=282.965    E(ANGL)=350.275    |
 | E(IMPR)=73.741     E(VDW )=21.651     E(CDIH)=39.385     E(NOE )=6.910      |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1585.775        E(kin)=814.927       temperature=1016.332   |
 | Etotal =770.847    grad(E)=66.610     E(BOND)=294.199    E(ANGL)=356.639    |
 | E(IMPR)=60.086     E(VDW )=20.922     E(CDIH)=28.866     E(NOE )=10.135     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1608.206        E(kin)=780.249       temperature=973.084    |
 | Etotal =827.957    grad(E)=70.075     E(BOND)=285.332    E(ANGL)=406.853    |
 | E(IMPR)=58.816     E(VDW )=21.311     E(CDIH)=30.160     E(NOE )=25.485     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1593.274        E(kin)=822.758       temperature=1026.099   |
 | Etotal =770.515    grad(E)=64.483     E(BOND)=262.517    E(ANGL)=356.882    |
 | E(IMPR)=88.947     E(VDW )=19.883     E(CDIH)=30.614     E(NOE )=11.672     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1595.633        E(kin)=832.930       temperature=1038.784   |
 | Etotal =762.703    grad(E)=66.011     E(BOND)=255.867    E(ANGL)=357.515    |
 | E(IMPR)=86.084     E(VDW )=17.829     E(CDIH)=28.020     E(NOE )=17.388     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1602.428        E(kin)=814.283       temperature=1015.528   |
 | Etotal =788.146    grad(E)=69.336     E(BOND)=275.356    E(ANGL)=387.413    |
 | E(IMPR)=61.543     E(VDW )=17.055     E(CDIH)=22.291     E(NOE )=24.487     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1586.913        E(kin)=784.663       temperature=978.588    |
 | Etotal =802.250    grad(E)=66.522     E(BOND)=282.567    E(ANGL)=373.102    |
 | E(IMPR)=79.041     E(VDW )=16.738     E(CDIH)=29.881     E(NOE )=20.922     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1607.243        E(kin)=816.811       temperature=1018.682   |
 | Etotal =790.432    grad(E)=64.577     E(BOND)=270.879    E(ANGL)=371.214    |
 | E(IMPR)=70.216     E(VDW )=17.988     E(CDIH)=41.489     E(NOE )=18.646     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1625.955        E(kin)=792.804       temperature=988.741    |
 | Etotal =833.151    grad(E)=71.505     E(BOND)=291.499    E(ANGL)=412.786    |
 | E(IMPR)=58.363     E(VDW )=18.861     E(CDIH)=36.990     E(NOE )=14.652     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1630.630        E(kin)=794.171       temperature=990.446    |
 | Etotal =836.459    grad(E)=68.655     E(BOND)=305.379    E(ANGL)=388.549    |
 | E(IMPR)=78.995     E(VDW )=19.207     E(CDIH)=31.157     E(NOE )=13.172     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1633.062        E(kin)=829.978       temperature=1035.102   |
 | Etotal =803.084    grad(E)=67.241     E(BOND)=288.106    E(ANGL)=361.707    |
 | E(IMPR)=75.316     E(VDW )=17.498     E(CDIH)=49.440     E(NOE )=11.017     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1607.305        E(kin)=827.757       temperature=1032.333   |
 | Etotal =779.548    grad(E)=68.278     E(BOND)=287.431    E(ANGL)=342.703    |
 | E(IMPR)=82.101     E(VDW )=17.327     E(CDIH)=39.252     E(NOE )=10.735     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1624.520        E(kin)=788.621       temperature=983.524    |
 | Etotal =835.899    grad(E)=67.500     E(BOND)=244.039    E(ANGL)=459.850    |
 | E(IMPR)=76.148     E(VDW )=17.509     E(CDIH)=28.693     E(NOE )=9.659      |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1599.023        E(kin)=795.954       temperature=992.669    |
 | Etotal =803.070    grad(E)=67.258     E(BOND)=254.795    E(ANGL)=407.119    |
 | E(IMPR)=84.492     E(VDW )=17.851     E(CDIH)=29.532     E(NOE )=9.279      |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1607.810        E(kin)=816.923       temperature=1018.821   |
 | Etotal =790.888    grad(E)=67.489     E(BOND)=283.445    E(ANGL)=364.451    |
 | E(IMPR)=75.856     E(VDW )=17.498     E(CDIH)=36.119     E(NOE )=13.518     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1607.579        E(kin)=802.192       temperature=1000.450   |
 | Etotal =805.387    grad(E)=65.738     E(BOND)=282.309    E(ANGL)=377.562    |
 | E(IMPR)=76.979     E(VDW )=17.039     E(CDIH)=32.700     E(NOE )=18.798     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1617.673        E(kin)=736.181       temperature=918.124    |
 | Etotal =881.492    grad(E)=70.171     E(BOND)=321.714    E(ANGL)=408.070    |
 | E(IMPR)=93.314     E(VDW )=17.786     E(CDIH)=30.310     E(NOE )=10.297     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1619.357        E(kin)=814.970       temperature=1016.385   |
 | Etotal =804.387    grad(E)=67.917     E(BOND)=263.399    E(ANGL)=392.008    |
 | E(IMPR)=88.331     E(VDW )=18.300     E(CDIH)=31.375     E(NOE )=10.974     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1577.140        E(kin)=795.327       temperature=991.887    |
 | Etotal =781.814    grad(E)=65.015     E(BOND)=253.510    E(ANGL)=394.821    |
 | E(IMPR)=77.342     E(VDW )=18.964     E(CDIH)=23.918     E(NOE )=13.259     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1603.712        E(kin)=797.676       temperature=994.817    |
 | Etotal =806.036    grad(E)=67.759     E(BOND)=259.999    E(ANGL)=413.069    |
 | E(IMPR)=74.216     E(VDW )=21.808     E(CDIH)=24.639     E(NOE )=12.305     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1611.606        E(kin)=790.265       temperature=985.575    |
 | Etotal =821.341    grad(E)=69.443     E(BOND)=317.107    E(ANGL)=344.205    |
 | E(IMPR)=89.529     E(VDW )=23.302     E(CDIH)=37.662     E(NOE )=9.535      |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1593.574        E(kin)=830.988       temperature=1036.362   |
 | Etotal =762.586    grad(E)=67.604     E(BOND)=292.822    E(ANGL)=345.255    |
 | E(IMPR)=47.892     E(VDW )=21.238     E(CDIH)=40.775     E(NOE )=14.603     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1595.971        E(kin)=763.713       temperature=952.460    |
 | Etotal =832.258    grad(E)=70.019     E(BOND)=323.782    E(ANGL)=349.956    |
 | E(IMPR)=94.563     E(VDW )=18.601     E(CDIH)=31.986     E(NOE )=13.370     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1623.293        E(kin)=797.668       temperature=994.808    |
 | Etotal =825.625    grad(E)=69.842     E(BOND)=266.457    E(ANGL)=399.435    |
 | E(IMPR)=96.718     E(VDW )=16.555     E(CDIH)=29.720     E(NOE )=16.741     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1610.266        E(kin)=812.198       temperature=1012.929   |
 | Etotal =798.068    grad(E)=70.989     E(BOND)=278.872    E(ANGL)=387.064    |
 | E(IMPR)=74.537     E(VDW )=15.850     E(CDIH)=28.526     E(NOE )=13.219     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1596.677        E(kin)=793.073       temperature=989.077    |
 | Etotal =803.604    grad(E)=69.030     E(BOND)=292.265    E(ANGL)=379.145    |
 | E(IMPR)=68.105     E(VDW )=16.035     E(CDIH)=35.142     E(NOE )=12.912     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1597.459        E(kin)=728.311       temperature=908.309    |
 | Etotal =869.148    grad(E)=73.438     E(BOND)=311.189    E(ANGL)=409.548    |
 | E(IMPR)=87.859     E(VDW )=15.942     E(CDIH)=31.664     E(NOE )=12.946     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1588.661        E(kin)=801.655       temperature=999.780    |
 | Etotal =787.005    grad(E)=69.684     E(BOND)=306.398    E(ANGL)=354.145    |
 | E(IMPR)=71.200     E(VDW )=14.654     E(CDIH)=29.823     E(NOE )=10.785     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1579.679        E(kin)=840.759       temperature=1048.548   |
 | Etotal =738.920    grad(E)=67.111     E(BOND)=274.343    E(ANGL)=328.476    |
 | E(IMPR)=80.893     E(VDW )=13.175     E(CDIH)=28.641     E(NOE )=13.392     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1602.898        E(kin)=769.449       temperature=959.615    |
 | Etotal =833.449    grad(E)=70.752     E(BOND)=311.251    E(ANGL)=397.366    |
 | E(IMPR)=72.742     E(VDW )=11.519     E(CDIH)=28.467     E(NOE )=12.104     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1597.253        E(kin)=839.565       temperature=1047.059   |
 | Etotal =757.688    grad(E)=67.710     E(BOND)=269.721    E(ANGL)=375.316    |
 | E(IMPR)=64.406     E(VDW )=12.509     E(CDIH)=29.068     E(NOE )=6.668      |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1607.220        E(kin)=781.298       temperature=974.391    |
 | Etotal =825.922    grad(E)=70.259     E(BOND)=286.153    E(ANGL)=387.978    |
 | E(IMPR)=89.518     E(VDW )=14.029     E(CDIH)=37.159     E(NOE )=11.086     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1605.362        E(kin)=845.212       temperature=1054.102   |
 | Etotal =760.150    grad(E)=66.783     E(BOND)=282.177    E(ANGL)=342.705    |
 | E(IMPR)=71.469     E(VDW )=15.242     E(CDIH)=35.461     E(NOE )=13.095     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1619.117        E(kin)=809.877       temperature=1010.033   |
 | Etotal =809.241    grad(E)=70.298     E(BOND)=276.846    E(ANGL)=400.080    |
 | E(IMPR)=74.586     E(VDW )=15.688     E(CDIH)=25.695     E(NOE )=16.345     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1629.548        E(kin)=823.052       temperature=1026.465   |
 | Etotal =806.496    grad(E)=70.623     E(BOND)=264.326    E(ANGL)=372.105    |
 | E(IMPR)=98.317     E(VDW )=14.072     E(CDIH)=23.437     E(NOE )=34.239     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1653.863        E(kin)=818.182       temperature=1020.391   |
 | Etotal =835.681    grad(E)=72.240     E(BOND)=289.209    E(ANGL)=390.942    |
 | E(IMPR)=79.317     E(VDW )=15.589     E(CDIH)=24.173     E(NOE )=36.450     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1627.238        E(kin)=762.313       temperature=950.715    |
 | Etotal =864.924    grad(E)=74.053     E(BOND)=329.115    E(ANGL)=364.564    |
 | E(IMPR)=94.630     E(VDW )=16.506     E(CDIH)=27.569     E(NOE )=32.540     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1637.536        E(kin)=795.786       temperature=992.460    |
 | Etotal =841.750    grad(E)=73.326     E(BOND)=315.969    E(ANGL)=382.240    |
 | E(IMPR)=70.572     E(VDW )=16.999     E(CDIH)=31.696     E(NOE )=24.274     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1638.822        E(kin)=830.949       temperature=1036.314   |
 | Etotal =807.873    grad(E)=71.775     E(BOND)=303.283    E(ANGL)=382.292    |
 | E(IMPR)=65.546     E(VDW )=16.549     E(CDIH)=23.870     E(NOE )=16.333     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1609.177        E(kin)=776.298       temperature=968.156    |
 | Etotal =832.879    grad(E)=74.001     E(BOND)=332.334    E(ANGL)=368.442    |
 | E(IMPR)=65.170     E(VDW )=16.064     E(CDIH)=28.289     E(NOE )=22.581     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1615.551        E(kin)=757.196       temperature=944.333    |
 | Etotal =858.355    grad(E)=72.037     E(BOND)=307.807    E(ANGL)=381.651    |
 | E(IMPR)=99.332     E(VDW )=14.596     E(CDIH)=35.640     E(NOE )=19.329     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1624.287        E(kin)=841.803       temperature=1049.850   |
 | Etotal =782.484    grad(E)=71.537     E(BOND)=310.312    E(ANGL)=335.911    |
 | E(IMPR)=71.972     E(VDW )=13.294     E(CDIH)=29.933     E(NOE )=21.062     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1598.507        E(kin)=808.144       temperature=1007.872   |
 | Etotal =790.363    grad(E)=73.890     E(BOND)=346.924    E(ANGL)=323.242    |
 | E(IMPR)=62.702     E(VDW )=14.909     E(CDIH)=27.869     E(NOE )=14.716     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1612.275        E(kin)=771.273       temperature=961.889    |
 | Etotal =841.002    grad(E)=73.750     E(BOND)=289.391    E(ANGL)=433.998    |
 | E(IMPR)=53.440     E(VDW )=16.747     E(CDIH)=28.989     E(NOE )=18.436     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1614.496        E(kin)=790.707       temperature=986.126    |
 | Etotal =823.789    grad(E)=71.883     E(BOND)=318.096    E(ANGL)=372.050    |
 | E(IMPR)=45.667     E(VDW )=16.653     E(CDIH)=44.798     E(NOE )=26.525     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1608.526        E(kin)=817.755       temperature=1019.859   |
 | Etotal =790.771    grad(E)=70.979     E(BOND)=291.623    E(ANGL)=354.583    |
 | E(IMPR)=75.777     E(VDW )=14.871     E(CDIH)=34.201     E(NOE )=19.716     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1613.151        E(kin)=817.219       temperature=1019.190   |
 | Etotal =795.932    grad(E)=69.881     E(BOND)=265.316    E(ANGL)=390.773    |
 | E(IMPR)=68.349     E(VDW )=13.910     E(CDIH)=35.422     E(NOE )=22.162     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1619.801        E(kin)=824.766       temperature=1028.603   |
 | Etotal =795.035    grad(E)=71.301     E(BOND)=288.820    E(ANGL)=358.383    |
 | E(IMPR)=67.794     E(VDW )=15.421     E(CDIH)=44.853     E(NOE )=19.765     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1643.780        E(kin)=783.118       temperature=976.661    |
 | Etotal =860.663    grad(E)=75.151     E(BOND)=309.021    E(ANGL)=398.570    |
 | E(IMPR)=73.717     E(VDW )=15.980     E(CDIH)=45.885     E(NOE )=17.491     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1617.634        E(kin)=741.400       temperature=924.633    |
 | Etotal =876.234    grad(E)=75.822     E(BOND)=326.532    E(ANGL)=379.945    |
 | E(IMPR)=102.274    E(VDW )=16.588     E(CDIH)=38.383     E(NOE )=12.511     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1620.733        E(kin)=777.700       temperature=969.904    |
 | Etotal =843.033    grad(E)=73.339     E(BOND)=290.263    E(ANGL)=384.486    |
 | E(IMPR)=96.752     E(VDW )=18.748     E(CDIH)=41.313     E(NOE )=11.471     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1616.528        E(kin)=816.269       temperature=1018.006   |
 | Etotal =800.259    grad(E)=72.107     E(BOND)=287.582    E(ANGL)=371.188    |
 | E(IMPR)=73.135     E(VDW )=17.140     E(CDIH)=36.260     E(NOE )=14.954     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1592.486        E(kin)=813.493       temperature=1014.543   |
 | Etotal =778.993    grad(E)=72.023     E(BOND)=315.437    E(ANGL)=317.719    |
 | E(IMPR)=77.357     E(VDW )=16.353     E(CDIH)=30.918     E(NOE )=21.209     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1620.744        E(kin)=813.097       temperature=1014.050   |
 | Etotal =807.647    grad(E)=69.219     E(BOND)=260.109    E(ANGL)=399.559    |
 | E(IMPR)=72.985     E(VDW )=15.833     E(CDIH)=39.504     E(NOE )=19.657     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1605.438        E(kin)=782.830       temperature=976.302    |
 | Etotal =822.607    grad(E)=69.090     E(BOND)=314.606    E(ANGL)=364.909    |
 | E(IMPR)=78.108     E(VDW )=15.491     E(CDIH)=27.446     E(NOE )=22.047     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1621.114        E(kin)=815.488       temperature=1017.032   |
 | Etotal =805.626    grad(E)=73.054     E(BOND)=313.918    E(ANGL)=353.441    |
 | E(IMPR)=80.310     E(VDW )=15.867     E(CDIH)=27.979     E(NOE )=14.111     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1601.579        E(kin)=819.928       temperature=1022.569   |
 | Etotal =781.650    grad(E)=67.493     E(BOND)=256.725    E(ANGL)=401.247    |
 | E(IMPR)=69.647     E(VDW )=15.998     E(CDIH)=26.341     E(NOE )=11.692     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1639.379        E(kin)=773.152       temperature=964.233    |
 | Etotal =866.227    grad(E)=70.826     E(BOND)=308.593    E(ANGL)=405.331    |
 | E(IMPR)=91.888     E(VDW )=17.351     E(CDIH)=21.151     E(NOE )=21.914     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1631.382        E(kin)=778.025       temperature=970.310    |
 | Etotal =853.357    grad(E)=72.672     E(BOND)=313.581    E(ANGL)=397.178    |
 | E(IMPR)=84.025     E(VDW )=17.736     E(CDIH)=26.167     E(NOE )=14.671     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1610.965        E(kin)=837.226       temperature=1044.142   |
 | Etotal =773.739    grad(E)=69.614     E(BOND)=293.344    E(ANGL)=321.367    |
 | E(IMPR)=103.152    E(VDW )=17.553     E(CDIH)=20.840     E(NOE )=17.483     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1632.097        E(kin)=811.397       temperature=1011.929   |
 | Etotal =820.700    grad(E)=69.114     E(BOND)=297.588    E(ANGL)=375.733    |
 | E(IMPR)=82.271     E(VDW )=16.988     E(CDIH)=22.882     E(NOE )=25.238     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1619.774        E(kin)=826.482       temperature=1030.743   |
 | Etotal =793.291    grad(E)=68.929     E(BOND)=264.309    E(ANGL)=396.366    |
 | E(IMPR)=73.055     E(VDW )=18.386     E(CDIH)=25.510     E(NOE )=15.665     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1610.298        E(kin)=766.377       temperature=955.783    |
 | Etotal =843.921    grad(E)=72.022     E(BOND)=300.776    E(ANGL)=385.388    |
 | E(IMPR)=85.724     E(VDW )=18.598     E(CDIH)=37.078     E(NOE )=16.356     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1603.077        E(kin)=833.314       temperature=1039.263   |
 | Etotal =769.763    grad(E)=68.497     E(BOND)=309.978    E(ANGL)=334.059    |
 | E(IMPR)=62.113     E(VDW )=19.428     E(CDIH)=34.720     E(NOE )=9.464      |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1629.102        E(kin)=789.899       temperature=985.118    |
 | Etotal =839.203    grad(E)=73.345     E(BOND)=333.535    E(ANGL)=360.126    |
 | E(IMPR)=81.289     E(VDW )=17.822     E(CDIH)=34.131     E(NOE )=12.300     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1609.680        E(kin)=786.913       temperature=981.395    |
 | Etotal =822.767    grad(E)=70.763     E(BOND)=299.493    E(ANGL)=387.677    |
 | E(IMPR)=73.786     E(VDW )=16.030     E(CDIH)=31.015     E(NOE )=14.767     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1617.141        E(kin)=796.962       temperature=993.927    |
 | Etotal =820.179    grad(E)=72.654     E(BOND)=308.125    E(ANGL)=396.904    |
 | E(IMPR)=57.762     E(VDW )=16.221     E(CDIH)=32.158     E(NOE )=9.009      |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1617.210        E(kin)=807.545       temperature=1007.126   |
 | Etotal =809.664    grad(E)=70.948     E(BOND)=286.039    E(ANGL)=385.310    |
 | E(IMPR)=75.785     E(VDW )=16.271     E(CDIH)=37.872     E(NOE )=8.387      |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1637.544        E(kin)=787.392       temperature=981.991    |
 | Etotal =850.152    grad(E)=71.445     E(BOND)=301.075    E(ANGL)=402.195    |
 | E(IMPR)=69.910     E(VDW )=18.050     E(CDIH)=41.842     E(NOE )=17.080     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1640.371        E(kin)=847.462       temperature=1056.908   |
 | Etotal =792.909    grad(E)=69.528     E(BOND)=285.272    E(ANGL)=357.605    |
 | E(IMPR)=78.161     E(VDW )=19.383     E(CDIH)=41.078     E(NOE )=11.411     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1623.078        E(kin)=779.854       temperature=972.590    |
 | Etotal =843.224    grad(E)=70.660     E(BOND)=330.218    E(ANGL)=339.534    |
 | E(IMPR)=103.828    E(VDW )=18.486     E(CDIH)=37.510     E(NOE )=13.649     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1642.868        E(kin)=833.877       temperature=1039.966   |
 | Etotal =808.990    grad(E)=70.606     E(BOND)=295.470    E(ANGL)=361.601    |
 | E(IMPR)=86.503     E(VDW )=17.873     E(CDIH)=36.122     E(NOE )=11.421     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1631.126        E(kin)=746.253       temperature=930.685    |
 | Etotal =884.873    grad(E)=70.529     E(BOND)=284.269    E(ANGL)=437.617    |
 | E(IMPR)=81.747     E(VDW )=19.428     E(CDIH)=36.876     E(NOE )=24.937     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1614.158        E(kin)=774.178       temperature=965.512    |
 | Etotal =839.981    grad(E)=72.571     E(BOND)=309.247    E(ANGL)=395.055    |
 | E(IMPR)=64.656     E(VDW )=19.253     E(CDIH)=27.726     E(NOE )=24.043     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1591.848        E(kin)=788.633       temperature=983.540    |
 | Etotal =803.214    grad(E)=67.541     E(BOND)=273.994    E(ANGL)=386.559    |
 | E(IMPR)=83.845     E(VDW )=19.129     E(CDIH)=29.615     E(NOE )=10.073     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1604.509        E(kin)=795.613       temperature=992.244    |
 | Etotal =808.897    grad(E)=70.599     E(BOND)=280.283    E(ANGL)=367.156    |
 | E(IMPR)=92.859     E(VDW )=19.640     E(CDIH)=24.925     E(NOE )=24.034     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1594.557        E(kin)=780.312       temperature=973.162    |
 | Etotal =814.245    grad(E)=70.484     E(BOND)=299.685    E(ANGL)=364.568    |
 | E(IMPR)=90.836     E(VDW )=21.294     E(CDIH)=27.803     E(NOE )=10.059     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1619.700        E(kin)=838.388       temperature=1045.592   |
 | Etotal =781.311    grad(E)=66.456     E(BOND)=255.662    E(ANGL)=352.342    |
 | E(IMPR)=108.219    E(VDW )=22.036     E(CDIH)=29.318     E(NOE )=13.734     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1624.123        E(kin)=790.880       temperature=986.342    |
 | Etotal =833.243    grad(E)=70.179     E(BOND)=326.855    E(ANGL)=359.657    |
 | E(IMPR)=78.963     E(VDW )=20.785     E(CDIH)=29.927     E(NOE )=17.057     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1610.770        E(kin)=831.735       temperature=1037.294   |
 | Etotal =779.034    grad(E)=67.613     E(BOND)=296.230    E(ANGL)=336.766    |
 | E(IMPR)=84.347     E(VDW )=19.627     E(CDIH)=24.769     E(NOE )=17.295     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1608.858        E(kin)=801.699       temperature=999.835    |
 | Etotal =807.159    grad(E)=69.819     E(BOND)=283.717    E(ANGL)=391.413    |
 | E(IMPR)=74.189     E(VDW )=18.501     E(CDIH)=21.911     E(NOE )=17.428     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1596.945        E(kin)=817.021       temperature=1018.943   |
 | Etotal =779.925    grad(E)=67.896     E(BOND)=256.046    E(ANGL)=380.422    |
 | E(IMPR)=77.426     E(VDW )=18.989     E(CDIH)=31.002     E(NOE )=16.040     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1618.549        E(kin)=785.325       temperature=979.414    |
 | Etotal =833.224    grad(E)=71.304     E(BOND)=283.011    E(ANGL)=376.590    |
 | E(IMPR)=100.332    E(VDW )=19.189     E(CDIH)=35.740     E(NOE )=18.362     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1615.700        E(kin)=803.147       temperature=1001.641   |
 | Etotal =812.553    grad(E)=68.666     E(BOND)=274.298    E(ANGL)=375.976    |
 | E(IMPR)=89.612     E(VDW )=20.052     E(CDIH)=41.401     E(NOE )=11.215     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1610.552        E(kin)=784.665       temperature=978.590    |
 | Etotal =825.888    grad(E)=66.459     E(BOND)=303.169    E(ANGL)=374.521    |
 | E(IMPR)=82.709     E(VDW )=17.977     E(CDIH)=37.974     E(NOE )=9.537      |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1633.059        E(kin)=788.489       temperature=983.360    |
 | Etotal =844.570    grad(E)=69.070     E(BOND)=279.880    E(ANGL)=414.662    |
 | E(IMPR)=77.224     E(VDW )=15.917     E(CDIH)=37.266     E(NOE )=19.621     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1597.738        E(kin)=845.895       temperature=1054.953   |
 | Etotal =751.843    grad(E)=65.558     E(BOND)=281.286    E(ANGL)=332.944    |
 | E(IMPR)=77.440     E(VDW )=16.311     E(CDIH)=32.926     E(NOE )=10.937     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1582.565        E(kin)=779.064       temperature=971.605    |
 | Etotal =803.501    grad(E)=67.870     E(BOND)=296.487    E(ANGL)=378.391    |
 | E(IMPR)=60.881     E(VDW )=19.294     E(CDIH)=32.917     E(NOE )=15.532     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1594.375        E(kin)=773.643       temperature=964.845    |
 | Etotal =820.732    grad(E)=71.434     E(BOND)=300.454    E(ANGL)=377.806    |
 | E(IMPR)=59.540     E(VDW )=21.470     E(CDIH)=39.648     E(NOE )=21.815     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1621.740        E(kin)=819.920       temperature=1022.559   |
 | Etotal =801.820    grad(E)=68.598     E(BOND)=264.634    E(ANGL)=381.321    |
 | E(IMPR)=73.956     E(VDW )=23.502     E(CDIH)=38.416     E(NOE )=19.991     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2911.531        E(kin)=821.516       temperature=1024.549   |
 | Etotal =2090.015   grad(E)=161.003    E(BOND)=260.960    E(ANGL)=960.274    |
 | E(IMPR)=796.491    E(VDW )=23.596     E(CDIH)=37.466     E(NOE )=11.228     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1840.971        E(kin)=846.309       temperature=1055.470   |
 | Etotal =994.662    grad(E)=108.635    E(BOND)=355.098    E(ANGL)=421.112    |
 | E(IMPR)=139.643    E(VDW )=22.731     E(CDIH)=34.182     E(NOE )=21.896     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1759.134        E(kin)=821.257       temperature=1024.227   |
 | Etotal =937.876    grad(E)=102.119    E(BOND)=270.512    E(ANGL)=434.530    |
 | E(IMPR)=143.121    E(VDW )=22.592     E(CDIH)=39.163     E(NOE )=27.957     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1709.585        E(kin)=871.995       temperature=1087.504   |
 | Etotal =837.590    grad(E)=96.642     E(BOND)=259.841    E(ANGL)=383.210    |
 | E(IMPR)=116.836    E(VDW )=22.659     E(CDIH)=36.344     E(NOE )=18.700     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1721.817        E(kin)=821.972       temperature=1025.119   |
 | Etotal =899.844    grad(E)=100.130    E(BOND)=276.903    E(ANGL)=420.981    |
 | E(IMPR)=121.958    E(VDW )=23.647     E(CDIH)=36.166     E(NOE )=20.189     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1743.826        E(kin)=815.728       temperature=1017.331   |
 | Etotal =928.098    grad(E)=99.632     E(BOND)=284.093    E(ANGL)=424.350    |
 | E(IMPR)=133.809    E(VDW )=23.336     E(CDIH)=43.225     E(NOE )=19.285     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1730.780        E(kin)=819.224       temperature=1021.691   |
 | Etotal =911.557    grad(E)=98.436     E(BOND)=263.268    E(ANGL)=451.593    |
 | E(IMPR)=115.820    E(VDW )=21.780     E(CDIH)=44.978     E(NOE )=14.119     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1741.704        E(kin)=809.506       temperature=1009.572   |
 | Etotal =932.197    grad(E)=98.699     E(BOND)=286.673    E(ANGL)=429.901    |
 | E(IMPR)=133.235    E(VDW )=21.311     E(CDIH)=39.846     E(NOE )=21.229     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1708.196        E(kin)=847.449       temperature=1056.891   |
 | Etotal =860.747    grad(E)=94.672     E(BOND)=266.373    E(ANGL)=412.627    |
 | E(IMPR)=99.541     E(VDW )=19.160     E(CDIH)=49.752     E(NOE )=13.294     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1733.245        E(kin)=815.158       temperature=1016.620   |
 | Etotal =918.087    grad(E)=102.910    E(BOND)=329.946    E(ANGL)=386.698    |
 | E(IMPR)=126.502    E(VDW )=18.796     E(CDIH)=42.447     E(NOE )=13.697     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1715.521        E(kin)=818.328       temperature=1020.574   |
 | Etotal =897.192    grad(E)=97.442     E(BOND)=250.640    E(ANGL)=449.724    |
 | E(IMPR)=124.124    E(VDW )=17.074     E(CDIH)=38.708     E(NOE )=16.921     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1715.053        E(kin)=791.052       temperature=986.556    |
 | Etotal =924.001    grad(E)=98.980     E(BOND)=272.997    E(ANGL)=481.076    |
 | E(IMPR)=89.524     E(VDW )=17.210     E(CDIH)=37.273     E(NOE )=25.922     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1699.511        E(kin)=797.143       temperature=994.152    |
 | Etotal =902.369    grad(E)=100.203    E(BOND)=290.011    E(ANGL)=415.388    |
 | E(IMPR)=124.593    E(VDW )=17.586     E(CDIH)=32.436     E(NOE )=22.355     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1708.121        E(kin)=835.152       temperature=1041.555   |
 | Etotal =872.969    grad(E)=94.949     E(BOND)=298.711    E(ANGL)=413.278    |
 | E(IMPR)=91.027     E(VDW )=16.671     E(CDIH)=35.307     E(NOE )=17.975     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1693.219        E(kin)=800.738       temperature=998.636    |
 | Etotal =892.481    grad(E)=96.058     E(BOND)=282.958    E(ANGL)=409.480    |
 | E(IMPR)=120.130    E(VDW )=16.033     E(CDIH)=40.866     E(NOE )=23.016     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1680.837        E(kin)=796.501       temperature=993.352    |
 | Etotal =884.336    grad(E)=98.987     E(BOND)=316.672    E(ANGL)=390.446    |
 | E(IMPR)=110.896    E(VDW )=15.854     E(CDIH)=29.773     E(NOE )=20.695     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1686.573        E(kin)=772.979       temperature=964.017    |
 | Etotal =913.594    grad(E)=99.048     E(BOND)=295.781    E(ANGL)=437.693    |
 | E(IMPR)=108.542    E(VDW )=16.635     E(CDIH)=35.801     E(NOE )=19.142     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1728.329        E(kin)=760.714       temperature=948.720    |
 | Etotal =967.615    grad(E)=104.662    E(BOND)=310.242    E(ANGL)=446.798    |
 | E(IMPR)=145.281    E(VDW )=17.332     E(CDIH)=39.468     E(NOE )=8.494      |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1707.522        E(kin)=846.092       temperature=1055.200   |
 | Etotal =861.430    grad(E)=97.778     E(BOND)=273.776    E(ANGL)=401.151    |
 | E(IMPR)=117.659    E(VDW )=18.067     E(CDIH)=27.397     E(NOE )=23.379     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1696.166        E(kin)=741.552       temperature=924.822    |
 | Etotal =954.615    grad(E)=101.998    E(BOND)=339.814    E(ANGL)=439.798    |
 | E(IMPR)=109.300    E(VDW )=18.829     E(CDIH)=32.468     E(NOE )=14.404     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1704.050        E(kin)=800.773       temperature=998.680    |
 | Etotal =903.277    grad(E)=99.827     E(BOND)=271.127    E(ANGL)=459.739    |
 | E(IMPR)=101.593    E(VDW )=19.045     E(CDIH)=29.476     E(NOE )=22.296     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1710.275        E(kin)=734.568       temperature=916.113    |
 | Etotal =975.707    grad(E)=104.489    E(BOND)=310.912    E(ANGL)=493.612    |
 | E(IMPR)=108.261    E(VDW )=19.247     E(CDIH)=26.553     E(NOE )=17.123     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1705.399        E(kin)=813.494       temperature=1014.545   |
 | Etotal =891.905    grad(E)=95.227     E(BOND)=306.806    E(ANGL)=392.020    |
 | E(IMPR)=97.335     E(VDW )=18.338     E(CDIH)=31.871     E(NOE )=45.534     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1725.909        E(kin)=853.346       temperature=1064.246   |
 | Etotal =872.563    grad(E)=95.029     E(BOND)=235.356    E(ANGL)=454.823    |
 | E(IMPR)=94.242     E(VDW )=18.288     E(CDIH)=35.084     E(NOE )=34.769     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1706.112        E(kin)=841.343       temperature=1049.276   |
 | Etotal =864.769    grad(E)=94.879     E(BOND)=271.766    E(ANGL)=430.582    |
 | E(IMPR)=98.025     E(VDW )=18.011     E(CDIH)=28.874     E(NOE )=17.510     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1710.958        E(kin)=742.493       temperature=925.997    |
 | Etotal =968.465    grad(E)=103.671    E(BOND)=344.332    E(ANGL)=424.373    |
 | E(IMPR)=127.821    E(VDW )=17.855     E(CDIH)=28.161     E(NOE )=25.924     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1698.427        E(kin)=772.062       temperature=962.873    |
 | Etotal =926.365    grad(E)=100.568    E(BOND)=303.656    E(ANGL)=431.861    |
 | E(IMPR)=112.287    E(VDW )=17.664     E(CDIH)=35.326     E(NOE )=25.570     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1726.031        E(kin)=768.032       temperature=957.847    |
 | Etotal =957.999    grad(E)=101.176    E(BOND)=307.048    E(ANGL)=433.804    |
 | E(IMPR)=143.519    E(VDW )=16.980     E(CDIH)=35.851     E(NOE )=20.797     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1700.530        E(kin)=819.593       temperature=1022.152   |
 | Etotal =880.936    grad(E)=92.957     E(BOND)=265.113    E(ANGL)=434.649    |
 | E(IMPR)=101.651    E(VDW )=18.632     E(CDIH)=36.777     E(NOE )=24.114     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1720.341        E(kin)=792.630       temperature=988.525    |
 | Etotal =927.710    grad(E)=96.861     E(BOND)=308.757    E(ANGL)=435.063    |
 | E(IMPR)=96.930     E(VDW )=20.022     E(CDIH)=40.435     E(NOE )=26.504     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1700.418        E(kin)=817.764       temperature=1019.870   |
 | Etotal =882.654    grad(E)=93.201     E(BOND)=319.004    E(ANGL)=407.502    |
 | E(IMPR)=76.732     E(VDW )=18.414     E(CDIH)=34.528     E(NOE )=26.475     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1703.595        E(kin)=809.692       temperature=1009.804   |
 | Etotal =893.902    grad(E)=96.387     E(BOND)=288.597    E(ANGL)=425.360    |
 | E(IMPR)=111.238    E(VDW )=19.889     E(CDIH)=36.851     E(NOE )=11.967     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1683.927        E(kin)=813.942       temperature=1015.103   |
 | Etotal =869.985    grad(E)=93.189     E(BOND)=272.466    E(ANGL)=409.319    |
 | E(IMPR)=108.259    E(VDW )=19.501     E(CDIH)=34.518     E(NOE )=25.922     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1707.595        E(kin)=784.144       temperature=977.941    |
 | Etotal =923.452    grad(E)=99.492     E(BOND)=280.668    E(ANGL)=464.979    |
 | E(IMPR)=106.523    E(VDW )=19.369     E(CDIH)=34.053     E(NOE )=17.859     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1667.896        E(kin)=806.855       temperature=1006.265   |
 | Etotal =861.041    grad(E)=95.311     E(BOND)=304.971    E(ANGL)=381.169    |
 | E(IMPR)=118.702    E(VDW )=19.240     E(CDIH)=28.202     E(NOE )=8.758      |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1679.083        E(kin)=805.996       temperature=1005.194   |
 | Etotal =873.087    grad(E)=98.260     E(BOND)=323.663    E(ANGL)=381.801    |
 | E(IMPR)=102.566    E(VDW )=19.244     E(CDIH)=25.667     E(NOE )=20.145     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1698.127        E(kin)=821.462       temperature=1024.481   |
 | Etotal =876.666    grad(E)=94.443     E(BOND)=256.598    E(ANGL)=421.700    |
 | E(IMPR)=121.578    E(VDW )=20.646     E(CDIH)=30.380     E(NOE )=25.764     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1720.940        E(kin)=801.259       temperature=999.286    |
 | Etotal =919.681    grad(E)=97.985     E(BOND)=301.716    E(ANGL)=428.127    |
 | E(IMPR)=108.216    E(VDW )=18.529     E(CDIH)=31.287     E(NOE )=31.805     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1712.794        E(kin)=777.939       temperature=970.202    |
 | Etotal =934.856    grad(E)=103.675    E(BOND)=299.000    E(ANGL)=442.403    |
 | E(IMPR)=119.563    E(VDW )=15.685     E(CDIH)=28.766     E(NOE )=29.438     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1685.984        E(kin)=735.011       temperature=916.665    |
 | Etotal =950.973    grad(E)=98.189     E(BOND)=324.443    E(ANGL)=444.061    |
 | E(IMPR)=122.207    E(VDW )=13.517     E(CDIH)=31.105     E(NOE )=15.641     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1673.632        E(kin)=792.298       temperature=988.110    |
 | Etotal =881.334    grad(E)=97.850     E(BOND)=282.316    E(ANGL)=418.022    |
 | E(IMPR)=120.914    E(VDW )=13.052     E(CDIH)=30.711     E(NOE )=16.319     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1696.093        E(kin)=793.117       temperature=989.132    |
 | Etotal =902.975    grad(E)=96.786     E(BOND)=329.951    E(ANGL)=387.877    |
 | E(IMPR)=105.443    E(VDW )=12.594     E(CDIH)=39.696     E(NOE )=27.415     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1683.255        E(kin)=828.613       temperature=1033.401   |
 | Etotal =854.642    grad(E)=96.251     E(BOND)=280.251    E(ANGL)=388.730    |
 | E(IMPR)=115.066    E(VDW )=12.938     E(CDIH)=37.235     E(NOE )=20.422     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1696.290        E(kin)=820.654       temperature=1023.475   |
 | Etotal =875.636    grad(E)=96.854     E(BOND)=285.721    E(ANGL)=403.233    |
 | E(IMPR)=123.125    E(VDW )=13.462     E(CDIH)=37.434     E(NOE )=12.661     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1708.094        E(kin)=795.468       temperature=992.063    |
 | Etotal =912.627    grad(E)=101.059    E(BOND)=302.105    E(ANGL)=426.228    |
 | E(IMPR)=108.729    E(VDW )=13.518     E(CDIH)=31.112     E(NOE )=30.933     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1676.629        E(kin)=816.457       temperature=1018.240   |
 | Etotal =860.172    grad(E)=95.821     E(BOND)=284.780    E(ANGL)=397.981    |
 | E(IMPR)=112.718    E(VDW )=12.930     E(CDIH)=28.241     E(NOE )=23.523     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1694.844        E(kin)=806.367       temperature=1005.656   |
 | Etotal =888.477    grad(E)=101.757    E(BOND)=291.879    E(ANGL)=421.427    |
 | E(IMPR)=118.316    E(VDW )=13.673     E(CDIH)=31.502     E(NOE )=11.681     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1689.379        E(kin)=793.402       temperature=989.487    |
 | Etotal =895.977    grad(E)=99.480     E(BOND)=331.372    E(ANGL)=391.247    |
 | E(IMPR)=114.185    E(VDW )=14.559     E(CDIH)=32.842     E(NOE )=11.773     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1689.883        E(kin)=783.147       temperature=976.697    |
 | Etotal =906.736    grad(E)=98.001     E(BOND)=334.106    E(ANGL)=388.076    |
 | E(IMPR)=110.013    E(VDW )=16.197     E(CDIH)=32.955     E(NOE )=25.390     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1698.794        E(kin)=805.670       temperature=1004.787   |
 | Etotal =893.124    grad(E)=96.201     E(BOND)=280.698    E(ANGL)=446.608    |
 | E(IMPR)=86.266     E(VDW )=16.088     E(CDIH)=43.542     E(NOE )=19.921     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1706.380        E(kin)=811.870       temperature=1012.519   |
 | Etotal =894.511    grad(E)=98.826     E(BOND)=284.109    E(ANGL)=400.250    |
 | E(IMPR)=127.436    E(VDW )=16.853     E(CDIH)=41.876     E(NOE )=23.987     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1702.649        E(kin)=800.449       temperature=998.276    |
 | Etotal =902.200    grad(E)=95.994     E(BOND)=281.932    E(ANGL)=452.505    |
 | E(IMPR)=90.059     E(VDW )=16.128     E(CDIH)=42.586     E(NOE )=18.990     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1695.219        E(kin)=779.271       temperature=971.864    |
 | Etotal =915.948    grad(E)=99.343     E(BOND)=330.562    E(ANGL)=394.329    |
 | E(IMPR)=113.701    E(VDW )=15.022     E(CDIH)=35.953     E(NOE )=26.380     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1706.212        E(kin)=813.220       temperature=1014.203   |
 | Etotal =892.992    grad(E)=100.222    E(BOND)=263.789    E(ANGL)=427.838    |
 | E(IMPR)=130.941    E(VDW )=14.067     E(CDIH)=43.008     E(NOE )=13.348     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1700.293        E(kin)=810.157       temperature=1010.383   |
 | Etotal =890.136    grad(E)=99.664     E(BOND)=295.137    E(ANGL)=408.049    |
 | E(IMPR)=114.530    E(VDW )=14.550     E(CDIH)=36.479     E(NOE )=21.390     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1691.041        E(kin)=798.634       temperature=996.012    |
 | Etotal =892.407    grad(E)=99.050     E(BOND)=312.742    E(ANGL)=407.708    |
 | E(IMPR)=97.355     E(VDW )=15.453     E(CDIH)=40.640     E(NOE )=18.509     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1670.911        E(kin)=830.734       temperature=1036.046   |
 | Etotal =840.177    grad(E)=95.516     E(BOND)=276.418    E(ANGL)=382.192    |
 | E(IMPR)=106.108    E(VDW )=15.891     E(CDIH)=36.456     E(NOE )=23.112     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1685.825        E(kin)=787.823       temperature=982.529    |
 | Etotal =898.002    grad(E)=98.067     E(BOND)=325.574    E(ANGL)=405.598    |
 | E(IMPR)=94.734     E(VDW )=16.432     E(CDIH)=32.449     E(NOE )=23.215     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1675.878        E(kin)=799.667       temperature=997.300    |
 | Etotal =876.211    grad(E)=93.359     E(BOND)=248.157    E(ANGL)=464.401    |
 | E(IMPR)=99.946     E(VDW )=17.493     E(CDIH)=25.691     E(NOE )=20.522     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1702.478        E(kin)=827.635       temperature=1032.180   |
 | Etotal =874.843    grad(E)=99.636     E(BOND)=304.667    E(ANGL)=409.049    |
 | E(IMPR)=96.058     E(VDW )=18.256     E(CDIH)=27.428     E(NOE )=19.386     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1687.245        E(kin)=783.182       temperature=976.742    |
 | Etotal =904.063    grad(E)=100.022    E(BOND)=322.944    E(ANGL)=427.469    |
 | E(IMPR)=93.082     E(VDW )=17.694     E(CDIH)=25.311     E(NOE )=17.562     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1675.718        E(kin)=790.537       temperature=985.914    |
 | Etotal =885.181    grad(E)=97.940     E(BOND)=334.465    E(ANGL)=388.292    |
 | E(IMPR)=100.630    E(VDW )=17.801     E(CDIH)=25.429     E(NOE )=18.564     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1675.350        E(kin)=795.786       temperature=992.461    |
 | Etotal =879.564    grad(E)=98.964     E(BOND)=292.120    E(ANGL)=405.770    |
 | E(IMPR)=119.371    E(VDW )=17.604     E(CDIH)=31.848     E(NOE )=12.851     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1698.004        E(kin)=809.037       temperature=1008.986   |
 | Etotal =888.967    grad(E)=98.715     E(BOND)=279.487    E(ANGL)=440.210    |
 | E(IMPR)=97.541     E(VDW )=17.088     E(CDIH)=26.383     E(NOE )=28.258     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1718.697        E(kin)=812.557       temperature=1013.376   |
 | Etotal =906.140    grad(E)=97.200     E(BOND)=274.244    E(ANGL)=460.042    |
 | E(IMPR)=102.235    E(VDW )=19.435     E(CDIH)=27.923     E(NOE )=22.261     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1713.993        E(kin)=826.600       temperature=1030.889   |
 | Etotal =887.393    grad(E)=99.406     E(BOND)=287.711    E(ANGL)=399.048    |
 | E(IMPR)=129.603    E(VDW )=18.344     E(CDIH)=34.560     E(NOE )=18.126     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1698.416        E(kin)=793.360       temperature=989.434    |
 | Etotal =905.056    grad(E)=101.337    E(BOND)=271.901    E(ANGL)=434.636    |
 | E(IMPR)=131.540    E(VDW )=18.247     E(CDIH)=23.861     E(NOE )=24.872     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1704.968        E(kin)=774.892       temperature=966.402    |
 | Etotal =930.076    grad(E)=98.304     E(BOND)=298.359    E(ANGL)=441.781    |
 | E(IMPR)=123.568    E(VDW )=18.542     E(CDIH)=23.088     E(NOE )=24.739     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1685.725        E(kin)=853.268       temperature=1064.148   |
 | Etotal =832.457    grad(E)=94.029     E(BOND)=256.485    E(ANGL)=409.833    |
 | E(IMPR)=97.321     E(VDW )=17.445     E(CDIH)=29.589     E(NOE )=21.783     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1697.521        E(kin)=768.210       temperature=958.070    |
 | Etotal =929.311    grad(E)=99.472     E(BOND)=325.756    E(ANGL)=411.221    |
 | E(IMPR)=124.788    E(VDW )=17.219     E(CDIH)=28.448     E(NOE )=21.879     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1701.593        E(kin)=830.270       temperature=1035.467   |
 | Etotal =871.323    grad(E)=98.232     E(BOND)=301.858    E(ANGL)=373.083    |
 | E(IMPR)=134.167    E(VDW )=16.825     E(CDIH)=36.317     E(NOE )=9.072      |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1695.854        E(kin)=808.843       temperature=1008.745   |
 | Etotal =887.010    grad(E)=99.296     E(BOND)=284.992    E(ANGL)=401.337    |
 | E(IMPR)=129.099    E(VDW )=15.401     E(CDIH)=37.212     E(NOE )=18.970     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1727.851        E(kin)=811.472       temperature=1012.023   |
 | Etotal =916.378    grad(E)=102.828    E(BOND)=269.909    E(ANGL)=429.188    |
 | E(IMPR)=131.737    E(VDW )=15.264     E(CDIH)=38.617     E(NOE )=31.664     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1708.539        E(kin)=802.443       temperature=1000.762   |
 | Etotal =906.096    grad(E)=99.233     E(BOND)=280.468    E(ANGL)=422.050    |
 | E(IMPR)=119.393    E(VDW )=15.473     E(CDIH)=37.928     E(NOE )=30.783     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1716.000        E(kin)=786.221       temperature=980.531    |
 | Etotal =929.780    grad(E)=106.832    E(BOND)=287.527    E(ANGL)=409.970    |
 | E(IMPR)=152.256    E(VDW )=16.296     E(CDIH)=32.900     E(NOE )=30.830     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1702.745        E(kin)=814.344       temperature=1015.605   |
 | Etotal =888.401    grad(E)=101.948    E(BOND)=299.034    E(ANGL)=385.167    |
 | E(IMPR)=125.465    E(VDW )=17.622     E(CDIH)=28.367     E(NOE )=32.744     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1690.837        E(kin)=818.709       temperature=1021.048   |
 | Etotal =872.128    grad(E)=96.558     E(BOND)=298.248    E(ANGL)=408.097    |
 | E(IMPR)=92.883     E(VDW )=19.380     E(CDIH)=27.075     E(NOE )=26.444     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1684.040        E(kin)=797.161       temperature=994.175    |
 | Etotal =886.879    grad(E)=97.910     E(BOND)=296.882    E(ANGL)=413.917    |
 | E(IMPR)=118.957    E(VDW )=18.637     E(CDIH)=18.533     E(NOE )=19.954     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1695.184        E(kin)=712.962       temperature=889.167    |
 | Etotal =982.222    grad(E)=105.105    E(BOND)=294.254    E(ANGL)=502.600    |
 | E(IMPR)=118.139    E(VDW )=17.850     E(CDIH)=24.299     E(NOE )=25.079     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1697.806        E(kin)=790.414       temperature=985.761    |
 | Etotal =907.392    grad(E)=97.610     E(BOND)=324.217    E(ANGL)=410.047    |
 | E(IMPR)=101.700    E(VDW )=19.296     E(CDIH)=27.747     E(NOE )=24.384     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1723.858        E(kin)=791.891       temperature=987.602    |
 | Etotal =931.967    grad(E)=107.468    E(BOND)=283.751    E(ANGL)=431.348    |
 | E(IMPR)=143.714    E(VDW )=19.591     E(CDIH)=33.544     E(NOE )=20.018     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1727.484        E(kin)=830.911       temperature=1036.266   |
 | Etotal =896.574    grad(E)=97.636     E(BOND)=252.975    E(ANGL)=455.120    |
 | E(IMPR)=112.897    E(VDW )=19.929     E(CDIH)=36.436     E(NOE )=19.217     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1703.043        E(kin)=794.275       temperature=990.576    |
 | Etotal =908.768    grad(E)=99.446     E(BOND)=299.695    E(ANGL)=404.939    |
 | E(IMPR)=135.169    E(VDW )=21.210     E(CDIH)=28.104     E(NOE )=19.650     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1712.405        E(kin)=803.385       temperature=1001.937   |
 | Etotal =909.020    grad(E)=98.338     E(BOND)=269.055    E(ANGL)=452.255    |
 | E(IMPR)=114.463    E(VDW )=21.535     E(CDIH)=27.363     E(NOE )=24.349     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1712.878        E(kin)=800.603       temperature=998.468    |
 | Etotal =912.275    grad(E)=103.454    E(BOND)=304.925    E(ANGL)=394.599    |
 | E(IMPR)=136.135    E(VDW )=22.737     E(CDIH)=34.182     E(NOE )=19.696     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1732.422        E(kin)=792.621       temperature=988.513    |
 | Etotal =939.801    grad(E)=108.726    E(BOND)=296.420    E(ANGL)=464.469    |
 | E(IMPR)=113.996    E(VDW )=21.469     E(CDIH)=24.239     E(NOE )=19.207     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1713.842        E(kin)=791.496       temperature=987.110    |
 | Etotal =922.346    grad(E)=103.611    E(BOND)=320.148    E(ANGL)=408.735    |
 | E(IMPR)=123.263    E(VDW )=21.435     E(CDIH)=34.084     E(NOE )=14.681     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1713.382        E(kin)=763.458       temperature=952.143    |
 | Etotal =949.924    grad(E)=103.933    E(BOND)=338.429    E(ANGL)=409.961    |
 | E(IMPR)=123.190    E(VDW )=19.982     E(CDIH)=42.460     E(NOE )=15.903     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1696.878        E(kin)=792.145       temperature=987.919    |
 | Etotal =904.733    grad(E)=101.916    E(BOND)=307.008    E(ANGL)=404.643    |
 | E(IMPR)=114.242    E(VDW )=18.934     E(CDIH)=38.117     E(NOE )=21.789     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1699.413        E(kin)=810.535       temperature=1010.854   |
 | Etotal =888.878    grad(E)=104.372    E(BOND)=297.102    E(ANGL)=410.929    |
 | E(IMPR)=108.334    E(VDW )=18.446     E(CDIH)=34.500     E(NOE )=19.566     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1684.570        E(kin)=824.548       temperature=1028.330   |
 | Etotal =860.023    grad(E)=102.873    E(BOND)=272.564    E(ANGL)=412.065    |
 | E(IMPR)=104.166    E(VDW )=16.175     E(CDIH)=32.335     E(NOE )=22.718     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1696.849        E(kin)=766.167       temperature=955.521    |
 | Etotal =930.682    grad(E)=105.796    E(BOND)=298.128    E(ANGL)=423.589    |
 | E(IMPR)=138.246    E(VDW )=16.676     E(CDIH)=36.125     E(NOE )=17.917     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1697.983        E(kin)=851.909       temperature=1062.454   |
 | Etotal =846.074    grad(E)=100.410    E(BOND)=291.482    E(ANGL)=368.260    |
 | E(IMPR)=121.509    E(VDW )=16.900     E(CDIH)=32.925     E(NOE )=14.998     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1703.563        E(kin)=814.569       temperature=1015.885   |
 | Etotal =888.994    grad(E)=104.030    E(BOND)=307.496    E(ANGL)=396.643    |
 | E(IMPR)=111.833    E(VDW )=16.882     E(CDIH)=34.932     E(NOE )=21.208     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1708.674        E(kin)=798.844       temperature=996.274    |
 | Etotal =909.831    grad(E)=103.841    E(BOND)=300.954    E(ANGL)=403.767    |
 | E(IMPR)=132.138    E(VDW )=17.512     E(CDIH)=36.831     E(NOE )=18.629     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1700.909        E(kin)=757.343       temperature=944.516    |
 | Etotal =943.566    grad(E)=105.580    E(BOND)=305.076    E(ANGL)=425.942    |
 | E(IMPR)=136.111    E(VDW )=18.607     E(CDIH)=36.560     E(NOE )=21.270     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1696.095        E(kin)=813.146       temperature=1014.111   |
 | Etotal =882.948    grad(E)=101.284    E(BOND)=294.808    E(ANGL)=404.022    |
 | E(IMPR)=109.453    E(VDW )=16.740     E(CDIH)=41.012     E(NOE )=16.914     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1724.234        E(kin)=739.607       temperature=922.397    |
 | Etotal =984.627    grad(E)=107.776    E(BOND)=317.919    E(ANGL)=457.813    |
 | E(IMPR)=118.734    E(VDW )=16.834     E(CDIH)=45.389     E(NOE )=27.938     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1698.592        E(kin)=809.049       temperature=1009.001   |
 | Etotal =889.544    grad(E)=100.850    E(BOND)=290.503    E(ANGL)=410.511    |
 | E(IMPR)=115.444    E(VDW )=14.272     E(CDIH)=35.537     E(NOE )=23.276     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1699.443        E(kin)=805.512       temperature=1004.590   |
 | Etotal =893.931    grad(E)=102.287    E(BOND)=277.221    E(ANGL)=420.651    |
 | E(IMPR)=127.257    E(VDW )=13.095     E(CDIH)=37.688     E(NOE )=18.020     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1703.405        E(kin)=836.543       temperature=1043.291   |
 | Etotal =866.862    grad(E)=100.909    E(BOND)=272.252    E(ANGL)=408.837    |
 | E(IMPR)=108.105    E(VDW )=12.839     E(CDIH)=33.329     E(NOE )=31.500     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1702.288        E(kin)=849.262       temperature=1059.152   |
 | Etotal =853.027    grad(E)=98.226     E(BOND)=284.497    E(ANGL)=391.644    |
 | E(IMPR)=106.594    E(VDW )=12.586     E(CDIH)=31.969     E(NOE )=25.736     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1690.901        E(kin)=807.830       temperature=1007.481   |
 | Etotal =883.071    grad(E)=99.801     E(BOND)=273.558    E(ANGL)=438.610    |
 | E(IMPR)=110.934    E(VDW )=12.029     E(CDIH)=31.708     E(NOE )=16.232     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1684.136        E(kin)=814.674       temperature=1016.016   |
 | Etotal =869.462    grad(E)=99.517     E(BOND)=271.849    E(ANGL)=400.465    |
 | E(IMPR)=119.642    E(VDW )=11.350     E(CDIH)=31.353     E(NOE )=34.803     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1705.346        E(kin)=787.914       temperature=982.643    |
 | Etotal =917.432    grad(E)=105.418    E(BOND)=323.696    E(ANGL)=414.010    |
 | E(IMPR)=109.650    E(VDW )=11.265     E(CDIH)=28.675     E(NOE )=30.135     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1686.455        E(kin)=753.631       temperature=939.887    |
 | Etotal =932.824    grad(E)=104.313    E(BOND)=327.176    E(ANGL)=421.932    |
 | E(IMPR)=117.770    E(VDW )=11.900     E(CDIH)=34.360     E(NOE )=19.687     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1690.236        E(kin)=784.978       temperature=978.981    |
 | Etotal =905.259    grad(E)=104.309    E(BOND)=305.537    E(ANGL)=423.050    |
 | E(IMPR)=118.967    E(VDW )=12.003     E(CDIH)=28.578     E(NOE )=17.125     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1661.178        E(kin)=799.464       temperature=997.047    |
 | Etotal =861.715    grad(E)=97.873     E(BOND)=303.198    E(ANGL)=391.136    |
 | E(IMPR)=116.494    E(VDW )=12.395     E(CDIH)=21.693     E(NOE )=16.798     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1676.498        E(kin)=862.895       temperature=1076.156   |
 | Etotal =813.603    grad(E)=98.730     E(BOND)=261.521    E(ANGL)=385.645    |
 | E(IMPR)=111.886    E(VDW )=15.487     E(CDIH)=24.332     E(NOE )=14.732     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1694.611        E(kin)=822.494       temperature=1025.769   |
 | Etotal =872.117    grad(E)=102.367    E(BOND)=273.957    E(ANGL)=406.879    |
 | E(IMPR)=122.088    E(VDW )=18.551     E(CDIH)=22.365     E(NOE )=28.277     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1674.300        E(kin)=826.357       temperature=1030.587   |
 | Etotal =847.943    grad(E)=94.227     E(BOND)=273.572    E(ANGL)=411.074    |
 | E(IMPR)=99.959     E(VDW )=20.705     E(CDIH)=21.059     E(NOE )=21.574     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1701.575        E(kin)=763.356       temperature=952.015    |
 | Etotal =938.219    grad(E)=101.941    E(BOND)=283.976    E(ANGL)=468.914    |
 | E(IMPR)=110.191    E(VDW )=22.353     E(CDIH)=24.857     E(NOE )=27.928     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1698.833        E(kin)=786.841       temperature=981.305    |
 | Etotal =911.992    grad(E)=102.735    E(BOND)=284.919    E(ANGL)=459.067    |
 | E(IMPR)=101.024    E(VDW )=22.381     E(CDIH)=26.813     E(NOE )=17.788     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1683.901        E(kin)=776.744       temperature=968.712    |
 | Etotal =907.157    grad(E)=100.965    E(BOND)=290.650    E(ANGL)=443.501    |
 | E(IMPR)=108.121    E(VDW )=23.617     E(CDIH)=26.975     E(NOE )=14.294     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1688.838        E(kin)=818.487       temperature=1020.771   |
 | Etotal =870.352    grad(E)=95.480     E(BOND)=266.968    E(ANGL)=431.147    |
 | E(IMPR)=105.613    E(VDW )=22.403     E(CDIH)=23.052     E(NOE )=21.169     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1696.065        E(kin)=790.302       temperature=985.621    |
 | Etotal =905.763    grad(E)=101.639    E(BOND)=300.096    E(ANGL)=432.920    |
 | E(IMPR)=101.977    E(VDW )=21.263     E(CDIH)=23.998     E(NOE )=25.509     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1699.038        E(kin)=803.059       temperature=1001.531   |
 | Etotal =895.979    grad(E)=98.674     E(BOND)=241.638    E(ANGL)=489.930    |
 | E(IMPR)=107.338    E(VDW )=20.399     E(CDIH)=28.519     E(NOE )=8.155      |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1725.756        E(kin)=771.633       temperature=962.339    |
 | Etotal =954.122    grad(E)=104.496    E(BOND)=323.464    E(ANGL)=436.604    |
 | E(IMPR)=119.341    E(VDW )=19.840     E(CDIH)=35.267     E(NOE )=19.606     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1694.311        E(kin)=820.502       temperature=1023.285   |
 | Etotal =873.808    grad(E)=96.705     E(BOND)=268.467    E(ANGL)=429.028    |
 | E(IMPR)=101.185    E(VDW )=18.816     E(CDIH)=34.275     E(NOE )=22.038     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1716.671        E(kin)=819.028       temperature=1021.447   |
 | Etotal =897.643    grad(E)=98.665     E(BOND)=322.943    E(ANGL)=405.424    |
 | E(IMPR)=96.380     E(VDW )=17.752     E(CDIH)=34.421     E(NOE )=20.723     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1737.523        E(kin)=784.591       temperature=978.499    |
 | Etotal =952.931    grad(E)=103.075    E(BOND)=306.047    E(ANGL)=454.454    |
 | E(IMPR)=116.875    E(VDW )=19.028     E(CDIH)=32.234     E(NOE )=24.293     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1726.409        E(kin)=844.608       temperature=1053.348   |
 | Etotal =881.801    grad(E)=98.682     E(BOND)=291.457    E(ANGL)=426.466    |
 | E(IMPR)=88.215     E(VDW )=17.953     E(CDIH)=34.035     E(NOE )=23.675     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1745.221        E(kin)=774.673       temperature=966.129    |
 | Etotal =970.548    grad(E)=106.030    E(BOND)=319.735    E(ANGL)=471.616    |
 | E(IMPR)=112.584    E(VDW )=18.689     E(CDIH)=27.510     E(NOE )=20.414     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1722.207        E(kin)=770.350       temperature=960.738    |
 | Etotal =951.858    grad(E)=99.718     E(BOND)=304.872    E(ANGL)=433.001    |
 | E(IMPR)=128.281    E(VDW )=20.236     E(CDIH)=35.441     E(NOE )=30.026     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1694.200        E(kin)=857.826       temperature=1069.833   |
 | Etotal =836.374    grad(E)=96.255     E(BOND)=293.262    E(ANGL)=379.231    |
 | E(IMPR)=98.642     E(VDW )=19.120     E(CDIH)=26.648     E(NOE )=19.471     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1715.679        E(kin)=839.019       temperature=1046.378   |
 | Etotal =876.660    grad(E)=100.595    E(BOND)=291.851    E(ANGL)=425.408    |
 | E(IMPR)=95.691     E(VDW )=19.161     E(CDIH)=24.866     E(NOE )=19.683     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1683.955        E(kin)=785.107       temperature=979.142    |
 | Etotal =898.847    grad(E)=101.540    E(BOND)=287.551    E(ANGL)=467.501    |
 | E(IMPR)=81.758     E(VDW )=20.425     E(CDIH)=23.755     E(NOE )=17.858     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1701.888        E(kin)=784.372       temperature=978.226    |
 | Etotal =917.515    grad(E)=101.743    E(BOND)=311.803    E(ANGL)=445.436    |
 | E(IMPR)=92.382     E(VDW )=20.389     E(CDIH)=32.333     E(NOE )=15.171     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1700.080        E(kin)=809.717       temperature=1009.834   |
 | Etotal =890.363    grad(E)=98.189     E(BOND)=303.799    E(ANGL)=418.483    |
 | E(IMPR)=98.932     E(VDW )=20.955     E(CDIH)=33.056     E(NOE )=15.138     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1690.991        E(kin)=760.743       temperature=948.757    |
 | Etotal =930.248    grad(E)=99.188     E(BOND)=316.455    E(ANGL)=424.416    |
 | E(IMPR)=117.880    E(VDW )=21.742     E(CDIH)=26.755     E(NOE )=23.001     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1697.999        E(kin)=781.127       temperature=974.178    |
 | Etotal =916.872    grad(E)=100.381    E(BOND)=308.066    E(ANGL)=428.017    |
 | E(IMPR)=112.087    E(VDW )=22.703     E(CDIH)=28.259     E(NOE )=17.740     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1697.854        E(kin)=772.371       temperature=963.258    |
 | Etotal =925.483    grad(E)=100.445    E(BOND)=312.032    E(ANGL)=422.283    |
 | E(IMPR)=124.416    E(VDW )=22.957     E(CDIH)=28.645     E(NOE )=15.149     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1702.841        E(kin)=827.553       temperature=1032.078   |
 | Etotal =875.288    grad(E)=100.559    E(BOND)=310.298    E(ANGL)=383.026    |
 | E(IMPR)=101.426    E(VDW )=21.543     E(CDIH)=35.885     E(NOE )=23.111     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1718.821        E(kin)=837.176       temperature=1044.079   |
 | Etotal =881.645    grad(E)=96.328     E(BOND)=301.129    E(ANGL)=378.527    |
 | E(IMPR)=127.343    E(VDW )=22.052     E(CDIH)=38.926     E(NOE )=13.668     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3294.520        E(kin)=763.599       temperature=952.319    |
 | Etotal =2530.921   grad(E)=133.399    E(BOND)=307.766    E(ANGL)=466.020    |
 | E(IMPR)=112.493    E(VDW )=16.436     E(CDIH)=1605.829   E(NOE )=22.376     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1491.025        E(kin)=733.890       temperature=915.267    |
 | Etotal =757.135    grad(E)=77.371     E(BOND)=205.566    E(ANGL)=379.770    |
 | E(IMPR)=72.357     E(VDW )=12.703     E(CDIH)=13.046     E(NOE )=73.692     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.963439     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1495.408        E(kin)=733.890       temperature=915.267    |
 | Etotal =761.518    grad(E)=77.373     E(BOND)=205.566    E(ANGL)=379.770    |
 | E(IMPR)=72.357     E(VDW )=17.087     E(CDIH)=13.046     E(NOE )=73.692     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1530.337        E(kin)=681.609       temperature=850.066    |
 | Etotal =848.727    grad(E)=80.568     E(BOND)=237.464    E(ANGL)=368.967    |
 | E(IMPR)=93.573     E(VDW )=19.965     E(CDIH)=49.808     E(NOE )=78.949     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.944517     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1537.345        E(kin)=681.609       temperature=850.066    |
 | Etotal =855.735    grad(E)=80.568     E(BOND)=237.464    E(ANGL)=368.967    |
 | E(IMPR)=93.573     E(VDW )=26.974     E(CDIH)=49.808     E(NOE )=78.949     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1492.640        E(kin)=705.583       temperature=879.965    |
 | Etotal =787.056    grad(E)=76.716     E(BOND)=186.152    E(ANGL)=333.778    |
 | E(IMPR)=109.964    E(VDW )=23.724     E(CDIH)=44.953     E(NOE )=88.485     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03525     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1500.656        E(kin)=705.583       temperature=879.965    |
 | Etotal =795.073    grad(E)=76.714     E(BOND)=186.152    E(ANGL)=333.778    |
 | E(IMPR)=109.964    E(VDW )=31.741     E(CDIH)=44.953     E(NOE )=88.485     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1398.423        E(kin)=642.271       temperature=801.005    |
 | Etotal =756.152    grad(E)=80.573     E(BOND)=215.561    E(ANGL)=309.309    |
 | E(IMPR)=95.174     E(VDW )=31.829     E(CDIH)=25.638     E(NOE )=78.641     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00126     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1409.292        E(kin)=642.271       temperature=801.005    |
 | Etotal =767.021    grad(E)=80.577     E(BOND)=215.561    E(ANGL)=309.309    |
 | E(IMPR)=95.174     E(VDW )=42.697     E(CDIH)=25.638     E(NOE )=78.641     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1299.054        E(kin)=567.272       temperature=707.470    |
 | Etotal =731.783    grad(E)=79.043     E(BOND)=216.859    E(ANGL)=286.703    |
 | E(IMPR)=99.604     E(VDW )=27.375     E(CDIH)=32.897     E(NOE )=68.344     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.943293     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1307.907        E(kin)=567.272       temperature=707.470    |
 | Etotal =740.635    grad(E)=79.050     E(BOND)=216.859    E(ANGL)=286.703    |
 | E(IMPR)=99.604     E(VDW )=36.228     E(CDIH)=32.897     E(NOE )=68.344     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1225.891        E(kin)=533.809       temperature=665.737    |
 | Etotal =692.082    grad(E)=76.639     E(BOND)=174.666    E(ANGL)=324.062    |
 | E(IMPR)=70.483     E(VDW )=30.105     E(CDIH)=35.199     E(NOE )=57.566     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.951053     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1235.267        E(kin)=533.809       temperature=665.737    |
 | Etotal =701.458    grad(E)=76.638     E(BOND)=174.666    E(ANGL)=324.062    |
 | E(IMPR)=70.483     E(VDW )=39.481     E(CDIH)=35.199     E(NOE )=57.566     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1160.038        E(kin)=515.540       temperature=642.953    |
 | Etotal =644.499    grad(E)=73.501     E(BOND)=153.305    E(ANGL)=279.083    |
 | E(IMPR)=71.955     E(VDW )=27.117     E(CDIH)=26.246     E(NOE )=86.793     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989158     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1168.043        E(kin)=515.540       temperature=642.953    |
 | Etotal =652.504    grad(E)=73.510     E(BOND)=153.305    E(ANGL)=279.083    |
 | E(IMPR)=71.955     E(VDW )=35.121     E(CDIH)=26.246     E(NOE )=86.793     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1088.803        E(kin)=505.384       temperature=630.287    |
 | Etotal =583.418    grad(E)=67.818     E(BOND)=153.758    E(ANGL)=222.345    |
 | E(IMPR)=68.043     E(VDW )=38.422     E(CDIH)=44.502     E(NOE )=56.348     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05048     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1100.306        E(kin)=505.384       temperature=630.287    |
 | Etotal =594.922    grad(E)=67.821     E(BOND)=153.758    E(ANGL)=222.345    |
 | E(IMPR)=68.043     E(VDW )=49.926     E(CDIH)=44.502     E(NOE )=56.348     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=986.775         E(kin)=438.975       temperature=547.465    |
 | Etotal =547.800    grad(E)=66.468     E(BOND)=158.791    E(ANGL)=212.132    |
 | E(IMPR)=45.745     E(VDW )=27.184     E(CDIH)=6.167      E(NOE )=97.782     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995391     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=994.008         E(kin)=438.975       temperature=547.465    |
 | Etotal =555.033    grad(E)=66.465     E(BOND)=158.791    E(ANGL)=212.132    |
 | E(IMPR)=45.745     E(VDW )=34.417     E(CDIH)=6.167      E(NOE )=97.782     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=921.527         E(kin)=402.316       temperature=501.746    |
 | Etotal =519.211    grad(E)=65.581     E(BOND)=142.348    E(ANGL)=202.594    |
 | E(IMPR)=41.738     E(VDW )=27.480     E(CDIH)=12.252     E(NOE )=92.800     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00349     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=927.553         E(kin)=402.316       temperature=501.746    |
 | Etotal =525.237    grad(E)=65.594     E(BOND)=142.348    E(ANGL)=202.594    |
 | E(IMPR)=41.738     E(VDW )=33.505     E(CDIH)=12.252     E(NOE )=92.800     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=845.611         E(kin)=344.155       temperature=429.211    |
 | Etotal =501.457    grad(E)=64.258     E(BOND)=126.819    E(ANGL)=211.558    |
 | E(IMPR)=45.183     E(VDW )=23.863     E(CDIH)=37.623     E(NOE )=56.410     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.953802     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=850.447         E(kin)=344.155       temperature=429.211    |
 | Etotal =506.292    grad(E)=64.262     E(BOND)=126.819    E(ANGL)=211.558    |
 | E(IMPR)=45.183     E(VDW )=28.698     E(CDIH)=37.623     E(NOE )=56.410     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=752.855         E(kin)=314.218       temperature=391.875    |
 | Etotal =438.637    grad(E)=58.600     E(BOND)=95.260     E(ANGL)=183.848    |
 | E(IMPR)=40.839     E(VDW )=39.373     E(CDIH)=33.707     E(NOE )=45.610     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.979687     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=761.866         E(kin)=314.218       temperature=391.875    |
 | Etotal =447.649    grad(E)=58.592     E(BOND)=95.260     E(ANGL)=183.848    |
 | E(IMPR)=40.839     E(VDW )=48.384     E(CDIH)=33.707     E(NOE )=45.610     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=666.164         E(kin)=284.194       temperature=354.431    |
 | Etotal =381.971    grad(E)=55.688     E(BOND)=85.887     E(ANGL)=162.727    |
 | E(IMPR)=38.035     E(VDW )=19.467     E(CDIH)=18.333     E(NOE )=57.520     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01266     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=667.985         E(kin)=284.194       temperature=354.431    |
 | Etotal =383.791    grad(E)=55.713     E(BOND)=85.887     E(ANGL)=162.727    |
 | E(IMPR)=38.035     E(VDW )=21.288     E(CDIH)=18.333     E(NOE )=57.520     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=587.756         E(kin)=237.119       temperature=295.722    |
 | Etotal =350.637    grad(E)=55.412     E(BOND)=85.978     E(ANGL)=141.328    |
 | E(IMPR)=27.437     E(VDW )=18.344     E(CDIH)=13.108     E(NOE )=64.442     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.985740     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=590.202         E(kin)=237.119       temperature=295.722    |
 | Etotal =353.083    grad(E)=55.412     E(BOND)=85.978     E(ANGL)=141.328    |
 | E(IMPR)=27.437     E(VDW )=20.791     E(CDIH)=13.108     E(NOE )=64.442     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=525.312         E(kin)=191.648       temperature=239.013    |
 | Etotal =333.665    grad(E)=54.789     E(BOND)=80.298     E(ANGL)=133.393    |
 | E(IMPR)=31.920     E(VDW )=14.138     E(CDIH)=11.060     E(NOE )=62.855     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.956050     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=525.086         E(kin)=191.648       temperature=239.013    |
 | Etotal =333.439    grad(E)=54.813     E(BOND)=80.298     E(ANGL)=133.393    |
 | E(IMPR)=31.920     E(VDW )=13.912     E(CDIH)=11.060     E(NOE )=62.855     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=428.046         E(kin)=166.960       temperature=208.223    |
 | Etotal =261.086    grad(E)=44.366     E(BOND)=61.917     E(ANGL)=90.144     |
 | E(IMPR)=18.915     E(VDW )=12.554     E(CDIH)=10.925     E(NOE )=66.630     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04112     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=428.131         E(kin)=166.960       temperature=208.223    |
 | Etotal =261.171    grad(E)=44.393     E(BOND)=61.917     E(ANGL)=90.144     |
 | E(IMPR)=18.915     E(VDW )=12.640     E(CDIH)=10.925     E(NOE )=66.630     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=349.282         E(kin)=122.651       temperature=152.963    |
 | Etotal =226.632    grad(E)=41.346     E(BOND)=44.307     E(ANGL)=78.517     |
 | E(IMPR)=18.188     E(VDW )=6.173      E(CDIH)=14.319     E(NOE )=65.127     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01975     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=347.737         E(kin)=122.651       temperature=152.963    |
 | Etotal =225.086    grad(E)=41.324     E(BOND)=44.307     E(ANGL)=78.517     |
 | E(IMPR)=18.188     E(VDW )=4.627      E(CDIH)=14.319     E(NOE )=65.127     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=261.377         E(kin)=78.718        temperature=98.172     |
 | Etotal =182.660    grad(E)=33.590     E(BOND)=32.710     E(ANGL)=58.362     |
 | E(IMPR)=15.773     E(VDW )=3.032      E(CDIH)=11.647     E(NOE )=61.136     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.981722     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =129.507    grad(E)=3.092      E(BOND)=5.503      E(ANGL)=20.867     |
 | E(IMPR)=4.614      E(VDW )=26.108     E(CDIH)=11.613     E(NOE )=60.802     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =123.079    grad(E)=1.757      E(BOND)=4.841      E(ANGL)=20.310     |
 | E(IMPR)=3.748      E(VDW )=21.378     E(CDIH)=10.024     E(NOE )=62.778     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.152    grad(E)=1.780      E(BOND)=4.364      E(ANGL)=20.151     |
 | E(IMPR)=3.391      E(VDW )=19.028     E(CDIH)=9.783      E(NOE )=63.434     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.264    grad(E)=1.202      E(BOND)=4.046      E(ANGL)=20.090     |
 | E(IMPR)=3.241      E(VDW )=18.357     E(CDIH)=10.343     E(NOE )=62.187     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.055    grad(E)=1.241      E(BOND)=4.008      E(ANGL)=19.416     |
 | E(IMPR)=3.169      E(VDW )=18.235     E(CDIH)=10.773     E(NOE )=61.454     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.142    grad(E)=0.897      E(BOND)=4.096      E(ANGL)=18.616     |
 | E(IMPR)=3.183      E(VDW )=18.218     E(CDIH)=10.604     E(NOE )=61.426     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.572    grad(E)=0.902      E(BOND)=4.076      E(ANGL)=18.511     |
 | E(IMPR)=3.105      E(VDW )=18.176     E(CDIH)=10.361     E(NOE )=61.343     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.987    grad(E)=0.734      E(BOND)=3.871      E(ANGL)=18.527     |
 | E(IMPR)=3.219      E(VDW )=17.972     E(CDIH)=10.564     E(NOE )=60.835     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.424    grad(E)=0.851      E(BOND)=3.784      E(ANGL)=18.774     |
 | E(IMPR)=3.258      E(VDW )=17.688     E(CDIH)=10.700     E(NOE )=60.221     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.850    grad(E)=0.549      E(BOND)=3.834      E(ANGL)=18.970     |
 | E(IMPR)=3.205      E(VDW )=17.272     E(CDIH)=10.937     E(NOE )=59.630     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.444    grad(E)=0.625      E(BOND)=3.787      E(ANGL)=18.793     |
 | E(IMPR)=3.320      E(VDW )=17.138     E(CDIH)=11.158     E(NOE )=59.248     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.031    grad(E)=0.830      E(BOND)=3.837      E(ANGL)=18.728     |
 | E(IMPR)=3.329      E(VDW )=17.355     E(CDIH)=11.067     E(NOE )=58.715     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.634    grad(E)=0.716      E(BOND)=3.929      E(ANGL)=18.824     |
 | E(IMPR)=3.285      E(VDW )=17.428     E(CDIH)=11.106     E(NOE )=58.062     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.317    grad(E)=0.579      E(BOND)=3.823      E(ANGL)=18.700     |
 | E(IMPR)=3.340      E(VDW )=17.258     E(CDIH)=11.305     E(NOE )=57.891     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.991    grad(E)=0.635      E(BOND)=3.743      E(ANGL)=18.807     |
 | E(IMPR)=3.320      E(VDW )=17.223     E(CDIH)=11.100     E(NOE )=57.798     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.636    grad(E)=0.439      E(BOND)=3.660      E(ANGL)=18.476     |
 | E(IMPR)=3.218      E(VDW )=17.360     E(CDIH)=10.858     E(NOE )=58.063     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.359    grad(E)=0.451      E(BOND)=3.612      E(ANGL)=18.305     |
 | E(IMPR)=3.323      E(VDW )=17.133     E(CDIH)=11.076     E(NOE )=57.909     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.207    grad(E)=0.457      E(BOND)=3.594      E(ANGL)=18.131     |
 | E(IMPR)=3.357      E(VDW )=17.101     E(CDIH)=11.357     E(NOE )=57.667     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.103    grad(E)=0.344      E(BOND)=3.624      E(ANGL)=18.403     |
 | E(IMPR)=3.330      E(VDW )=17.130     E(CDIH)=11.430     E(NOE )=57.185     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.999    grad(E)=0.292      E(BOND)=3.500      E(ANGL)=18.674     |
 | E(IMPR)=3.335      E(VDW )=17.061     E(CDIH)=11.439     E(NOE )=56.989     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.892    grad(E)=0.320      E(BOND)=3.457      E(ANGL)=18.792     |
 | E(IMPR)=3.376      E(VDW )=17.042     E(CDIH)=11.296     E(NOE )=56.929     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.790    grad(E)=0.407      E(BOND)=3.516      E(ANGL)=18.508     |
 | E(IMPR)=3.336      E(VDW )=16.967     E(CDIH)=11.410     E(NOE )=57.053     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.694    grad(E)=0.312      E(BOND)=3.503      E(ANGL)=18.324     |
 | E(IMPR)=3.384      E(VDW )=16.929     E(CDIH)=11.578     E(NOE )=56.976     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.596    grad(E)=0.446      E(BOND)=3.640      E(ANGL)=18.130     |
 | E(IMPR)=3.338      E(VDW )=16.720     E(CDIH)=11.731     E(NOE )=57.036     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.491    grad(E)=0.392      E(BOND)=3.646      E(ANGL)=18.028     |
 | E(IMPR)=3.337      E(VDW )=16.598     E(CDIH)=11.697     E(NOE )=57.184     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.378    grad(E)=0.468      E(BOND)=3.535      E(ANGL)=18.031     |
 | E(IMPR)=3.270      E(VDW )=16.481     E(CDIH)=11.549     E(NOE )=57.512     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.291    grad(E)=0.282      E(BOND)=3.449      E(ANGL)=18.189     |
 | E(IMPR)=3.255      E(VDW )=16.555     E(CDIH)=11.326     E(NOE )=57.517     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.210    grad(E)=0.385      E(BOND)=3.441      E(ANGL)=18.234     |
 | E(IMPR)=3.278      E(VDW )=16.573     E(CDIH)=11.416     E(NOE )=57.268     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.122    grad(E)=0.351      E(BOND)=3.498      E(ANGL)=18.158     |
 | E(IMPR)=3.317      E(VDW )=16.578     E(CDIH)=11.487     E(NOE )=57.084     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.046    grad(E)=0.280      E(BOND)=3.491      E(ANGL)=18.083     |
 | E(IMPR)=3.248      E(VDW )=16.583     E(CDIH)=11.406     E(NOE )=57.234     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.988    grad(E)=0.278      E(BOND)=3.546      E(ANGL)=18.018     |
 | E(IMPR)=3.261      E(VDW )=16.400     E(CDIH)=11.339     E(NOE )=57.424     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.933    grad(E)=0.297      E(BOND)=3.562      E(ANGL)=17.895     |
 | E(IMPR)=3.290      E(VDW )=16.313     E(CDIH)=11.367     E(NOE )=57.505     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.860    grad(E)=0.306      E(BOND)=3.544      E(ANGL)=17.906     |
 | E(IMPR)=3.256      E(VDW )=16.140     E(CDIH)=11.360     E(NOE )=57.654     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.781    grad(E)=0.261      E(BOND)=3.550      E(ANGL)=17.850     |
 | E(IMPR)=3.193      E(VDW )=16.079     E(CDIH)=11.501     E(NOE )=57.608     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0001 -----------------------
 | Etotal =109.708    grad(E)=0.329      E(BOND)=3.606      E(ANGL)=17.857     |
 | E(IMPR)=3.270      E(VDW )=16.018     E(CDIH)=11.574     E(NOE )=57.383     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.634    grad(E)=0.261      E(BOND)=3.578      E(ANGL)=17.759     |
 | E(IMPR)=3.248      E(VDW )=15.907     E(CDIH)=11.462     E(NOE )=57.680     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.576    grad(E)=0.282      E(BOND)=3.595      E(ANGL)=17.828     |
 | E(IMPR)=3.222      E(VDW )=15.790     E(CDIH)=11.369     E(NOE )=57.773     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.523    grad(E)=0.234      E(BOND)=3.589      E(ANGL)=17.738     |
 | E(IMPR)=3.228      E(VDW )=15.658     E(CDIH)=11.527     E(NOE )=57.783     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.460    grad(E)=0.371      E(BOND)=3.548      E(ANGL)=17.658     |
 | E(IMPR)=3.203      E(VDW )=15.706     E(CDIH)=11.510     E(NOE )=57.836     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.360    grad(E)=0.320      E(BOND)=3.595      E(ANGL)=17.568     |
 | E(IMPR)=3.150      E(VDW )=15.619     E(CDIH)=11.578     E(NOE )=57.850     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.098 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.098  E(NOE)=  42.379

 NOEPRI: RMS diff. =   0.085,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.085,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.845108E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.291  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.774
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.805  Energy=    0.037 C=    1.000 Equil=  -31.762 Delta=  -10.957
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.814
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.81392     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.363558E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.482
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.482232     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.380
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.380315     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_37.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_37.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    38.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.112271523E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00312     -0.22242      0.04494
         ang. mom. [amu A/ps]  : -14554.95706  90361.33666 -18200.48773
         kin. ener. [Kcal/mol] :      1.65558
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1581.274        E(kin)=801.746       temperature=999.893    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1929.054        E(kin)=769.251       temperature=959.367    |
 | Etotal =1159.803   grad(E)=59.348     E(BOND)=274.580    E(ANGL)=358.151    |
 | E(IMPR)=85.391     E(VDW )=11.920     E(CDIH)=144.216    E(NOE )=285.545    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1882.119        E(kin)=827.821       temperature=1032.413   |
 | Etotal =1054.297   grad(E)=57.225     E(BOND)=223.211    E(ANGL)=339.991    |
 | E(IMPR)=87.322     E(VDW )=14.869     E(CDIH)=111.392    E(NOE )=277.511    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1828.243        E(kin)=846.025       temperature=1055.116   |
 | Etotal =982.218    grad(E)=56.479     E(BOND)=210.100    E(ANGL)=309.665    |
 | E(IMPR)=106.687    E(VDW )=17.156     E(CDIH)=109.113    E(NOE )=229.497    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1760.051        E(kin)=770.304       temperature=960.681    |
 | Etotal =989.747    grad(E)=57.950     E(BOND)=232.948    E(ANGL)=394.225    |
 | E(IMPR)=88.267     E(VDW )=21.325     E(CDIH)=81.804     E(NOE )=171.178    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1818.803        E(kin)=809.481       temperature=1009.541   |
 | Etotal =1009.322   grad(E)=57.191     E(BOND)=209.588    E(ANGL)=441.673    |
 | E(IMPR)=85.783     E(VDW )=21.576     E(CDIH)=84.369     E(NOE )=166.332    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1733.369        E(kin)=829.827       temperature=1034.914   |
 | Etotal =903.542    grad(E)=54.131     E(BOND)=183.457    E(ANGL)=374.352    |
 | E(IMPR)=108.545    E(VDW )=23.954     E(CDIH)=77.762     E(NOE )=135.472    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1674.608        E(kin)=828.918       temperature=1033.780   |
 | Etotal =845.690    grad(E)=56.633     E(BOND)=208.334    E(ANGL)=306.373    |
 | E(IMPR)=89.759     E(VDW )=21.717     E(CDIH)=105.361    E(NOE )=114.147    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1693.069        E(kin)=811.220       temperature=1011.708   |
 | Etotal =881.849    grad(E)=56.023     E(BOND)=209.702    E(ANGL)=322.964    |
 | E(IMPR)=71.676     E(VDW )=16.606     E(CDIH)=127.504    E(NOE )=133.398    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1656.941        E(kin)=807.859       temperature=1007.517   |
 | Etotal =849.082    grad(E)=52.838     E(BOND)=191.620    E(ANGL)=318.122    |
 | E(IMPR)=72.731     E(VDW )=14.411     E(CDIH)=113.177    E(NOE )=139.020    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1778.801        E(kin)=765.033       temperature=954.107    |
 | Etotal =1013.768   grad(E)=58.404     E(BOND)=241.485    E(ANGL)=378.525    |
 | E(IMPR)=94.340     E(VDW )=14.971     E(CDIH)=126.129    E(NOE )=158.318    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1734.391        E(kin)=789.743       temperature=984.924    |
 | Etotal =944.648    grad(E)=58.573     E(BOND)=216.129    E(ANGL)=349.241    |
 | E(IMPR)=103.807    E(VDW )=19.158     E(CDIH)=108.349    E(NOE )=147.965    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1643.739        E(kin)=870.128       temperature=1085.175   |
 | Etotal =773.611    grad(E)=54.460     E(BOND)=184.325    E(ANGL)=339.614    |
 | E(IMPR)=73.231     E(VDW )=19.354     E(CDIH)=84.132     E(NOE )=72.956     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1571.830        E(kin)=806.307       temperature=1005.581   |
 | Etotal =765.523    grad(E)=54.081     E(BOND)=194.803    E(ANGL)=355.814    |
 | E(IMPR)=85.636     E(VDW )=22.176     E(CDIH)=40.122     E(NOE )=66.973     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1577.843        E(kin)=756.051       temperature=942.905    |
 | Etotal =821.792    grad(E)=55.527     E(BOND)=203.258    E(ANGL)=371.265    |
 | E(IMPR)=131.436    E(VDW )=20.625     E(CDIH)=37.002     E(NOE )=58.207     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1565.963        E(kin)=814.736       temperature=1016.094   |
 | Etotal =751.227    grad(E)=53.391     E(BOND)=186.600    E(ANGL)=338.392    |
 | E(IMPR)=105.710    E(VDW )=21.297     E(CDIH)=32.764     E(NOE )=66.464     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1485.409        E(kin)=764.336       temperature=953.237    |
 | Etotal =721.074    grad(E)=54.329     E(BOND)=180.535    E(ANGL)=376.214    |
 | E(IMPR)=88.634     E(VDW )=23.727     E(CDIH)=36.131     E(NOE )=15.832     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1544.209        E(kin)=818.502       temperature=1020.791   |
 | Etotal =725.707    grad(E)=53.642     E(BOND)=186.662    E(ANGL)=363.801    |
 | E(IMPR)=85.157     E(VDW )=30.039     E(CDIH)=43.019     E(NOE )=17.029     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1561.477        E(kin)=819.091       temperature=1021.525   |
 | Etotal =742.386    grad(E)=53.901     E(BOND)=197.903    E(ANGL)=367.202    |
 | E(IMPR)=91.098     E(VDW )=35.896     E(CDIH)=27.099     E(NOE )=23.188     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1553.975        E(kin)=784.422       temperature=978.287    |
 | Etotal =769.554    grad(E)=55.983     E(BOND)=219.670    E(ANGL)=348.706    |
 | E(IMPR)=117.998    E(VDW )=42.105     E(CDIH)=32.896     E(NOE )=8.179      |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1599.724        E(kin)=812.194       temperature=1012.923   |
 | Etotal =787.530    grad(E)=54.348     E(BOND)=187.334    E(ANGL)=371.421    |
 | E(IMPR)=107.352    E(VDW )=39.422     E(CDIH)=30.176     E(NOE )=51.826     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1613.364        E(kin)=753.487       temperature=939.707    |
 | Etotal =859.877    grad(E)=57.481     E(BOND)=215.260    E(ANGL)=411.732    |
 | E(IMPR)=110.843    E(VDW )=45.518     E(CDIH)=38.355     E(NOE )=38.170     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1612.287        E(kin)=817.594       temperature=1019.658   |
 | Etotal =794.693    grad(E)=55.918     E(BOND)=212.691    E(ANGL)=361.353    |
 | E(IMPR)=83.269     E(VDW )=45.304     E(CDIH)=42.546     E(NOE )=49.530     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1668.832        E(kin)=835.864       temperature=1042.443   |
 | Etotal =832.969    grad(E)=53.487     E(BOND)=187.628    E(ANGL)=400.039    |
 | E(IMPR)=101.853    E(VDW )=44.284     E(CDIH)=60.911     E(NOE )=38.253     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1637.883        E(kin)=811.398       temperature=1011.931   |
 | Etotal =826.485    grad(E)=58.936     E(BOND)=211.184    E(ANGL)=400.953    |
 | E(IMPR)=87.282     E(VDW )=43.865     E(CDIH)=52.453     E(NOE )=30.748     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1619.738        E(kin)=792.357       temperature=988.183    |
 | Etotal =827.381    grad(E)=57.213     E(BOND)=220.183    E(ANGL)=407.866    |
 | E(IMPR)=71.303     E(VDW )=42.520     E(CDIH)=36.220     E(NOE )=49.289     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1614.459        E(kin)=827.635       temperature=1032.181   |
 | Etotal =786.823    grad(E)=53.142     E(BOND)=205.161    E(ANGL)=383.348    |
 | E(IMPR)=91.560     E(VDW )=43.006     E(CDIH)=31.826     E(NOE )=31.922     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1616.515        E(kin)=809.454       temperature=1009.506   |
 | Etotal =807.061    grad(E)=58.480     E(BOND)=230.085    E(ANGL)=390.393    |
 | E(IMPR)=65.687     E(VDW )=41.692     E(CDIH)=38.548     E(NOE )=40.656     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1632.499        E(kin)=811.820       temperature=1012.458   |
 | Etotal =820.679    grad(E)=55.037     E(BOND)=228.480    E(ANGL)=363.983    |
 | E(IMPR)=92.579     E(VDW )=36.707     E(CDIH)=50.445     E(NOE )=48.485     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1535.731        E(kin)=841.761       temperature=1049.798   |
 | Etotal =693.970    grad(E)=53.116     E(BOND)=213.326    E(ANGL)=325.368    |
 | E(IMPR)=67.544     E(VDW )=32.225     E(CDIH)=41.076     E(NOE )=14.432     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1522.480        E(kin)=809.057       temperature=1009.011   |
 | Etotal =713.424    grad(E)=55.556     E(BOND)=195.821    E(ANGL)=334.532    |
 | E(IMPR)=81.808     E(VDW )=30.274     E(CDIH)=51.208     E(NOE )=19.781     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1558.510        E(kin)=801.838       temperature=1000.008   |
 | Etotal =756.673    grad(E)=55.833     E(BOND)=202.126    E(ANGL)=381.448    |
 | E(IMPR)=91.277     E(VDW )=27.493     E(CDIH)=34.110     E(NOE )=20.218     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1536.724        E(kin)=822.923       temperature=1026.305   |
 | Etotal =713.801    grad(E)=56.356     E(BOND)=214.051    E(ANGL)=349.408    |
 | E(IMPR)=80.566     E(VDW )=25.823     E(CDIH)=33.598     E(NOE )=10.355     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1542.007        E(kin)=765.072       temperature=954.155    |
 | Etotal =776.935    grad(E)=58.239     E(BOND)=231.751    E(ANGL)=351.518    |
 | E(IMPR)=98.283     E(VDW )=26.614     E(CDIH)=42.101     E(NOE )=26.668     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1531.840        E(kin)=835.348       temperature=1041.800   |
 | Etotal =696.492    grad(E)=54.913     E(BOND)=190.443    E(ANGL)=337.862    |
 | E(IMPR)=70.086     E(VDW )=26.856     E(CDIH)=38.504     E(NOE )=32.740     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1546.487        E(kin)=842.662       temperature=1050.921   |
 | Etotal =703.825    grad(E)=53.809     E(BOND)=203.232    E(ANGL)=332.386    |
 | E(IMPR)=91.401     E(VDW )=24.803     E(CDIH)=34.892     E(NOE )=17.111     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1561.455        E(kin)=777.028       temperature=969.067    |
 | Etotal =784.427    grad(E)=58.703     E(BOND)=217.021    E(ANGL)=396.479    |
 | E(IMPR)=88.081     E(VDW )=22.000     E(CDIH)=38.740     E(NOE )=22.106     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1594.176        E(kin)=797.458       temperature=994.545    |
 | Etotal =796.719    grad(E)=59.615     E(BOND)=230.997    E(ANGL)=386.353    |
 | E(IMPR)=94.878     E(VDW )=20.492     E(CDIH)=34.460     E(NOE )=29.539     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1563.980        E(kin)=810.552       temperature=1010.876   |
 | Etotal =753.428    grad(E)=59.115     E(BOND)=208.617    E(ANGL)=379.240    |
 | E(IMPR)=66.998     E(VDW )=22.146     E(CDIH)=48.310     E(NOE )=28.117     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1545.495        E(kin)=780.921       temperature=973.922    |
 | Etotal =764.573    grad(E)=57.258     E(BOND)=217.340    E(ANGL)=357.442    |
 | E(IMPR)=85.659     E(VDW )=21.813     E(CDIH)=49.418     E(NOE )=32.901     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1518.233        E(kin)=790.363       temperature=985.697    |
 | Etotal =727.870    grad(E)=59.192     E(BOND)=207.458    E(ANGL)=340.868    |
 | E(IMPR)=83.641     E(VDW )=23.323     E(CDIH)=42.708     E(NOE )=29.872     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1540.302        E(kin)=795.635       temperature=992.272    |
 | Etotal =744.667    grad(E)=57.334     E(BOND)=225.519    E(ANGL)=363.427    |
 | E(IMPR)=85.569     E(VDW )=22.956     E(CDIH)=30.914     E(NOE )=16.281     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1609.217        E(kin)=822.691       temperature=1026.015   |
 | Etotal =786.526    grad(E)=58.552     E(BOND)=238.774    E(ANGL)=361.983    |
 | E(IMPR)=88.229     E(VDW )=24.820     E(CDIH)=37.315     E(NOE )=35.405     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1583.547        E(kin)=770.650       temperature=961.112    |
 | Etotal =812.898    grad(E)=59.108     E(BOND)=275.918    E(ANGL)=356.548    |
 | E(IMPR)=72.596     E(VDW )=28.120     E(CDIH)=49.468     E(NOE )=30.247     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1596.154        E(kin)=794.155       temperature=990.426    |
 | Etotal =802.000    grad(E)=61.478     E(BOND)=228.078    E(ANGL)=394.690    |
 | E(IMPR)=77.120     E(VDW )=32.261     E(CDIH)=51.987     E(NOE )=17.864     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1603.849        E(kin)=807.304       temperature=1006.825   |
 | Etotal =796.545    grad(E)=58.835     E(BOND)=233.480    E(ANGL)=373.562    |
 | E(IMPR)=77.089     E(VDW )=34.039     E(CDIH)=41.940     E(NOE )=36.437     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1562.348        E(kin)=779.350       temperature=971.963    |
 | Etotal =782.997    grad(E)=60.701     E(BOND)=259.605    E(ANGL)=338.143    |
 | E(IMPR)=75.104     E(VDW )=34.344     E(CDIH)=45.294     E(NOE )=30.507     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1560.071        E(kin)=798.890       temperature=996.331    |
 | Etotal =761.182    grad(E)=60.964     E(BOND)=231.959    E(ANGL)=344.638    |
 | E(IMPR)=81.843     E(VDW )=36.431     E(CDIH)=29.209     E(NOE )=37.102     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1564.712        E(kin)=845.929       temperature=1054.996   |
 | Etotal =718.782    grad(E)=57.274     E(BOND)=239.328    E(ANGL)=306.491    |
 | E(IMPR)=77.935     E(VDW )=41.693     E(CDIH)=26.586     E(NOE )=26.749     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1639.908        E(kin)=787.274       temperature=981.845    |
 | Etotal =852.633    grad(E)=62.121     E(BOND)=235.207    E(ANGL)=394.886    |
 | E(IMPR)=94.073     E(VDW )=46.168     E(CDIH)=35.209     E(NOE )=47.090     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1595.047        E(kin)=818.128       temperature=1020.324   |
 | Etotal =776.919    grad(E)=61.409     E(BOND)=204.551    E(ANGL)=407.487    |
 | E(IMPR)=71.551     E(VDW )=45.267     E(CDIH)=24.026     E(NOE )=24.037     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1582.448        E(kin)=783.975       temperature=977.730    |
 | Etotal =798.473    grad(E)=59.906     E(BOND)=256.692    E(ANGL)=369.193    |
 | E(IMPR)=89.888     E(VDW )=42.629     E(CDIH)=18.308     E(NOE )=21.764     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1583.380        E(kin)=802.652       temperature=1001.023   |
 | Etotal =780.729    grad(E)=59.601     E(BOND)=228.468    E(ANGL)=381.551    |
 | E(IMPR)=88.559     E(VDW )=37.281     E(CDIH)=23.221     E(NOE )=21.649     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1559.599        E(kin)=809.848       temperature=1009.998   |
 | Etotal =749.751    grad(E)=59.533     E(BOND)=222.464    E(ANGL)=356.756    |
 | E(IMPR)=91.200     E(VDW )=33.118     E(CDIH)=18.712     E(NOE )=27.502     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1595.477        E(kin)=780.352       temperature=973.212    |
 | Etotal =815.125    grad(E)=61.527     E(BOND)=272.445    E(ANGL)=366.495    |
 | E(IMPR)=86.389     E(VDW )=27.522     E(CDIH)=26.216     E(NOE )=36.058     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1569.756        E(kin)=813.359       temperature=1014.377   |
 | Etotal =756.397    grad(E)=61.482     E(BOND)=245.966    E(ANGL)=338.769    |
 | E(IMPR)=77.180     E(VDW )=27.514     E(CDIH)=31.126     E(NOE )=35.842     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1596.459        E(kin)=797.297       temperature=994.345    |
 | Etotal =799.162    grad(E)=60.230     E(BOND)=226.541    E(ANGL)=375.697    |
 | E(IMPR)=114.576    E(VDW )=27.275     E(CDIH)=31.837     E(NOE )=23.236     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1540.082        E(kin)=807.696       temperature=1007.314   |
 | Etotal =732.386    grad(E)=57.752     E(BOND)=183.961    E(ANGL)=375.479    |
 | E(IMPR)=92.650     E(VDW )=24.792     E(CDIH)=29.664     E(NOE )=25.840     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1585.186        E(kin)=802.757       temperature=1001.154   |
 | Etotal =782.429    grad(E)=59.670     E(BOND)=233.936    E(ANGL)=372.166    |
 | E(IMPR)=97.184     E(VDW )=24.575     E(CDIH)=21.087     E(NOE )=33.482     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1584.699        E(kin)=782.653       temperature=976.082    |
 | Etotal =802.046    grad(E)=60.959     E(BOND)=233.750    E(ANGL)=372.453    |
 | E(IMPR)=109.365    E(VDW )=24.606     E(CDIH)=30.394     E(NOE )=31.479     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1610.815        E(kin)=796.173       temperature=992.943    |
 | Etotal =814.642    grad(E)=61.030     E(BOND)=228.242    E(ANGL)=396.794    |
 | E(IMPR)=91.078     E(VDW )=25.215     E(CDIH)=36.872     E(NOE )=36.440     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1581.961        E(kin)=799.771       temperature=997.431    |
 | Etotal =782.189    grad(E)=60.157     E(BOND)=238.082    E(ANGL)=359.036    |
 | E(IMPR)=104.174    E(VDW )=26.127     E(CDIH)=27.507     E(NOE )=27.264     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1606.627        E(kin)=811.474       temperature=1012.025   |
 | Etotal =795.153    grad(E)=62.727     E(BOND)=244.944    E(ANGL)=380.864    |
 | E(IMPR)=80.080     E(VDW )=25.840     E(CDIH)=31.246     E(NOE )=32.178     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1569.512        E(kin)=804.717       temperature=1003.599   |
 | Etotal =764.795    grad(E)=58.345     E(BOND)=221.393    E(ANGL)=368.874    |
 | E(IMPR)=93.787     E(VDW )=27.532     E(CDIH)=29.573     E(NOE )=23.635     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1566.473        E(kin)=813.107       temperature=1014.062   |
 | Etotal =753.366    grad(E)=60.647     E(BOND)=246.346    E(ANGL)=327.379    |
 | E(IMPR)=72.437     E(VDW )=31.135     E(CDIH)=44.551     E(NOE )=31.519     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1588.255        E(kin)=812.834       temperature=1013.721   |
 | Etotal =775.422    grad(E)=60.191     E(BOND)=239.017    E(ANGL)=361.932    |
 | E(IMPR)=60.239     E(VDW )=34.099     E(CDIH)=39.192     E(NOE )=40.941     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1594.498        E(kin)=784.410       temperature=978.273    |
 | Etotal =810.088    grad(E)=60.851     E(BOND)=244.966    E(ANGL)=385.262    |
 | E(IMPR)=87.314     E(VDW )=34.336     E(CDIH)=30.666     E(NOE )=27.544     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1620.291        E(kin)=784.186       temperature=977.993    |
 | Etotal =836.105    grad(E)=65.905     E(BOND)=274.784    E(ANGL)=359.187    |
 | E(IMPR)=101.302    E(VDW )=30.962     E(CDIH)=52.103     E(NOE )=17.767     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1610.669        E(kin)=766.862       temperature=956.387    |
 | Etotal =843.808    grad(E)=64.697     E(BOND)=262.174    E(ANGL)=401.605    |
 | E(IMPR)=93.487     E(VDW )=29.149     E(CDIH)=42.517     E(NOE )=14.875     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1608.503        E(kin)=838.142       temperature=1045.284   |
 | Etotal =770.361    grad(E)=60.406     E(BOND)=218.828    E(ANGL)=372.281    |
 | E(IMPR)=74.709     E(VDW )=29.281     E(CDIH)=40.624     E(NOE )=34.638     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1635.200        E(kin)=830.327       temperature=1035.538   |
 | Etotal =804.872    grad(E)=62.075     E(BOND)=274.567    E(ANGL)=384.150    |
 | E(IMPR)=59.582     E(VDW )=26.511     E(CDIH)=29.665     E(NOE )=30.397     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1590.071        E(kin)=800.330       temperature=998.128    |
 | Etotal =789.741    grad(E)=59.984     E(BOND)=230.093    E(ANGL)=396.230    |
 | E(IMPR)=67.977     E(VDW )=23.052     E(CDIH)=40.960     E(NOE )=31.429     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1631.419        E(kin)=796.608       temperature=993.485    |
 | Etotal =834.812    grad(E)=62.610     E(BOND)=248.031    E(ANGL)=400.338    |
 | E(IMPR)=101.715    E(VDW )=22.342     E(CDIH)=42.306     E(NOE )=20.079     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1623.569        E(kin)=813.691       temperature=1014.790   |
 | Etotal =809.879    grad(E)=61.625     E(BOND)=243.461    E(ANGL)=383.920    |
 | E(IMPR)=105.636    E(VDW )=21.373     E(CDIH)=31.993     E(NOE )=23.496     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1591.813        E(kin)=780.212       temperature=973.037    |
 | Etotal =811.602    grad(E)=62.596     E(BOND)=276.867    E(ANGL)=331.793    |
 | E(IMPR)=103.664    E(VDW )=21.753     E(CDIH)=45.359     E(NOE )=32.167     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1608.394        E(kin)=768.588       temperature=958.540    |
 | Etotal =839.806    grad(E)=61.336     E(BOND)=258.964    E(ANGL)=389.192    |
 | E(IMPR)=91.647     E(VDW )=22.016     E(CDIH)=49.742     E(NOE )=28.245     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1590.556        E(kin)=753.469       temperature=939.684    |
 | Etotal =837.087    grad(E)=65.823     E(BOND)=261.312    E(ANGL)=403.151    |
 | E(IMPR)=85.244     E(VDW )=24.438     E(CDIH)=39.370     E(NOE )=23.572     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1584.394        E(kin)=823.732       temperature=1027.312   |
 | Etotal =760.662    grad(E)=61.430     E(BOND)=252.150    E(ANGL)=323.399    |
 | E(IMPR)=86.198     E(VDW )=28.240     E(CDIH)=48.678     E(NOE )=21.997     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1599.208        E(kin)=820.879       temperature=1023.755   |
 | Etotal =778.329    grad(E)=61.242     E(BOND)=228.177    E(ANGL)=365.247    |
 | E(IMPR)=69.727     E(VDW )=29.620     E(CDIH)=46.678     E(NOE )=38.880     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1635.944        E(kin)=775.668       temperature=967.370    |
 | Etotal =860.277    grad(E)=65.145     E(BOND)=281.213    E(ANGL)=378.381    |
 | E(IMPR)=99.775     E(VDW )=28.736     E(CDIH)=47.309     E(NOE )=24.862     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1627.791        E(kin)=814.280       temperature=1015.525   |
 | Etotal =813.511    grad(E)=61.565     E(BOND)=236.773    E(ANGL)=397.389    |
 | E(IMPR)=81.166     E(VDW )=25.773     E(CDIH)=47.039     E(NOE )=25.371     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1617.014        E(kin)=789.279       temperature=984.346    |
 | Etotal =827.735    grad(E)=63.295     E(BOND)=242.943    E(ANGL)=393.216    |
 | E(IMPR)=95.182     E(VDW )=25.197     E(CDIH)=49.101     E(NOE )=22.096     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1596.741        E(kin)=797.459       temperature=994.547    |
 | Etotal =799.282    grad(E)=62.261     E(BOND)=268.567    E(ANGL)=367.154    |
 | E(IMPR)=81.031     E(VDW )=23.986     E(CDIH)=43.577     E(NOE )=14.968     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1593.317        E(kin)=788.906       temperature=983.879    |
 | Etotal =804.411    grad(E)=63.087     E(BOND)=266.744    E(ANGL)=359.664    |
 | E(IMPR)=93.638     E(VDW )=21.396     E(CDIH)=41.283     E(NOE )=21.686     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1593.857        E(kin)=795.301       temperature=991.856    |
 | Etotal =798.556    grad(E)=62.436     E(BOND)=252.755    E(ANGL)=364.269    |
 | E(IMPR)=88.455     E(VDW )=20.299     E(CDIH)=33.515     E(NOE )=39.263     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1595.778        E(kin)=780.869       temperature=973.857    |
 | Etotal =814.909    grad(E)=64.224     E(BOND)=252.536    E(ANGL)=347.343    |
 | E(IMPR)=108.492    E(VDW )=19.564     E(CDIH)=53.580     E(NOE )=33.394     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1606.679        E(kin)=821.871       temperature=1024.992   |
 | Etotal =784.808    grad(E)=61.990     E(BOND)=261.918    E(ANGL)=359.756    |
 | E(IMPR)=94.610     E(VDW )=19.619     E(CDIH)=31.887     E(NOE )=17.018     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1629.530        E(kin)=789.425       temperature=984.527    |
 | Etotal =840.106    grad(E)=66.267     E(BOND)=252.356    E(ANGL)=379.885    |
 | E(IMPR)=98.349     E(VDW )=22.528     E(CDIH)=41.183     E(NOE )=45.804     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1625.931        E(kin)=754.698       temperature=941.218    |
 | Etotal =871.233    grad(E)=67.239     E(BOND)=278.141    E(ANGL)=416.573    |
 | E(IMPR)=73.621     E(VDW )=25.891     E(CDIH)=34.464     E(NOE )=42.543     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1639.327        E(kin)=818.443       temperature=1020.717   |
 | Etotal =820.884    grad(E)=62.889     E(BOND)=259.832    E(ANGL)=372.169    |
 | E(IMPR)=103.542    E(VDW )=28.483     E(CDIH)=39.441     E(NOE )=17.416     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1624.486        E(kin)=837.288       temperature=1044.219   |
 | Etotal =787.198    grad(E)=64.732     E(BOND)=242.533    E(ANGL)=359.249    |
 | E(IMPR)=82.707     E(VDW )=29.962     E(CDIH)=44.184     E(NOE )=28.564     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1615.831        E(kin)=781.050       temperature=974.082    |
 | Etotal =834.781    grad(E)=65.938     E(BOND)=267.422    E(ANGL)=364.587    |
 | E(IMPR)=94.709     E(VDW )=25.765     E(CDIH)=50.361     E(NOE )=31.937     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1612.676        E(kin)=816.025       temperature=1017.702   |
 | Etotal =796.650    grad(E)=64.706     E(BOND)=249.448    E(ANGL)=368.852    |
 | E(IMPR)=75.860     E(VDW )=23.811     E(CDIH)=46.274     E(NOE )=32.406     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1626.459        E(kin)=780.275       temperature=973.116    |
 | Etotal =846.185    grad(E)=63.276     E(BOND)=258.584    E(ANGL)=370.985    |
 | E(IMPR)=119.099    E(VDW )=22.628     E(CDIH)=42.471     E(NOE )=32.418     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1630.952        E(kin)=826.057       temperature=1030.213   |
 | Etotal =804.895    grad(E)=63.123     E(BOND)=228.560    E(ANGL)=373.850    |
 | E(IMPR)=93.430     E(VDW )=21.478     E(CDIH)=45.075     E(NOE )=42.502     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1626.245        E(kin)=788.503       temperature=983.378    |
 | Etotal =837.742    grad(E)=66.416     E(BOND)=265.301    E(ANGL)=366.708    |
 | E(IMPR)=98.322     E(VDW )=22.891     E(CDIH)=61.447     E(NOE )=23.072     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1669.142        E(kin)=794.940       temperature=991.405    |
 | Etotal =874.203    grad(E)=69.144     E(BOND)=323.318    E(ANGL)=360.886    |
 | E(IMPR)=88.359     E(VDW )=22.716     E(CDIH)=59.089     E(NOE )=19.836     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1627.897        E(kin)=780.389       temperature=973.258    |
 | Etotal =847.508    grad(E)=64.794     E(BOND)=295.759    E(ANGL)=349.604    |
 | E(IMPR)=106.862    E(VDW )=23.183     E(CDIH)=47.697     E(NOE )=24.403     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1645.684        E(kin)=809.908       temperature=1010.073   |
 | Etotal =835.775    grad(E)=64.100     E(BOND)=264.079    E(ANGL)=396.849    |
 | E(IMPR)=78.836     E(VDW )=24.105     E(CDIH)=48.890     E(NOE )=23.016     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1596.476        E(kin)=815.025       temperature=1016.454   |
 | Etotal =781.450    grad(E)=62.422     E(BOND)=261.040    E(ANGL)=356.550    |
 | E(IMPR)=74.683     E(VDW )=21.541     E(CDIH)=43.069     E(NOE )=24.568     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1578.396        E(kin)=792.698       temperature=988.609    |
 | Etotal =785.698    grad(E)=65.890     E(BOND)=237.732    E(ANGL)=390.545    |
 | E(IMPR)=84.486     E(VDW )=21.401     E(CDIH)=26.760     E(NOE )=24.773     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1561.044        E(kin)=792.563       temperature=988.441    |
 | Etotal =768.481    grad(E)=68.033     E(BOND)=317.220    E(ANGL)=307.039    |
 | E(IMPR)=73.894     E(VDW )=20.748     E(CDIH)=28.032     E(NOE )=21.548     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1585.136        E(kin)=814.625       temperature=1015.955   |
 | Etotal =770.511    grad(E)=66.789     E(BOND)=272.238    E(ANGL)=368.555    |
 | E(IMPR)=56.635     E(VDW )=19.210     E(CDIH)=37.353     E(NOE )=16.519     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1567.442        E(kin)=825.731       temperature=1029.806   |
 | Etotal =741.711    grad(E)=66.405     E(BOND)=266.025    E(ANGL)=319.058    |
 | E(IMPR)=65.459     E(VDW )=17.842     E(CDIH)=32.730     E(NOE )=40.598     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1571.251        E(kin)=796.769       temperature=993.686    |
 | Etotal =774.483    grad(E)=69.174     E(BOND)=300.175    E(ANGL)=331.972    |
 | E(IMPR)=67.535     E(VDW )=19.273     E(CDIH)=27.519     E(NOE )=28.010     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1553.597        E(kin)=781.871       temperature=975.106    |
 | Etotal =771.726    grad(E)=66.042     E(BOND)=273.723    E(ANGL)=359.331    |
 | E(IMPR)=69.836     E(VDW )=19.429     E(CDIH)=26.519     E(NOE )=22.888     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1556.809        E(kin)=803.883       temperature=1002.559   |
 | Etotal =752.925    grad(E)=66.683     E(BOND)=273.340    E(ANGL)=329.830    |
 | E(IMPR)=76.358     E(VDW )=21.089     E(CDIH)=23.160     E(NOE )=29.148     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1566.312        E(kin)=804.188       temperature=1002.939   |
 | Etotal =762.125    grad(E)=64.045     E(BOND)=264.683    E(ANGL)=337.167    |
 | E(IMPR)=70.560     E(VDW )=22.067     E(CDIH)=24.081     E(NOE )=43.566     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1590.186        E(kin)=810.828       temperature=1011.220   |
 | Etotal =779.358    grad(E)=65.251     E(BOND)=280.423    E(ANGL)=350.374    |
 | E(IMPR)=76.076     E(VDW )=22.566     E(CDIH)=25.537     E(NOE )=24.381     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1570.328        E(kin)=799.299       temperature=996.842    |
 | Etotal =771.028    grad(E)=65.806     E(BOND)=258.433    E(ANGL)=366.780    |
 | E(IMPR)=70.920     E(VDW )=25.539     E(CDIH)=26.555     E(NOE )=22.802     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1581.030        E(kin)=787.075       temperature=981.597    |
 | Etotal =793.955    grad(E)=66.324     E(BOND)=280.886    E(ANGL)=359.951    |
 | E(IMPR)=90.022     E(VDW )=26.506     E(CDIH)=27.660     E(NOE )=8.930      |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1586.822        E(kin)=766.855       temperature=956.379    |
 | Etotal =819.967    grad(E)=65.414     E(BOND)=282.074    E(ANGL)=364.495    |
 | E(IMPR)=83.020     E(VDW )=25.369     E(CDIH)=27.781     E(NOE )=37.228     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1578.386        E(kin)=787.540       temperature=982.176    |
 | Etotal =790.846    grad(E)=65.123     E(BOND)=262.515    E(ANGL)=373.775    |
 | E(IMPR)=88.380     E(VDW )=28.227     E(CDIH)=19.760     E(NOE )=18.189     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1592.223        E(kin)=812.668       temperature=1013.515   |
 | Etotal =779.555    grad(E)=65.177     E(BOND)=244.013    E(ANGL)=374.968    |
 | E(IMPR)=85.204     E(VDW )=29.837     E(CDIH)=23.470     E(NOE )=22.062     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1621.095        E(kin)=818.981       temperature=1021.388   |
 | Etotal =802.114    grad(E)=63.878     E(BOND)=244.253    E(ANGL)=401.226    |
 | E(IMPR)=79.899     E(VDW )=27.952     E(CDIH)=23.359     E(NOE )=25.425     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1576.220        E(kin)=789.253       temperature=984.313    |
 | Etotal =786.967    grad(E)=66.666     E(BOND)=232.023    E(ANGL)=386.000    |
 | E(IMPR)=102.998    E(VDW )=27.216     E(CDIH)=16.905     E(NOE )=21.824     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1580.043        E(kin)=806.984       temperature=1006.426   |
 | Etotal =773.059    grad(E)=64.230     E(BOND)=237.696    E(ANGL)=394.413    |
 | E(IMPR)=83.672     E(VDW )=25.383     E(CDIH)=15.999     E(NOE )=15.895     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1560.847        E(kin)=778.538       temperature=970.949    |
 | Etotal =782.309    grad(E)=68.484     E(BOND)=265.735    E(ANGL)=363.942    |
 | E(IMPR)=94.926     E(VDW )=21.862     E(CDIH)=11.304     E(NOE )=24.540     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1559.484        E(kin)=787.573       temperature=982.217    |
 | Etotal =771.911    grad(E)=65.162     E(BOND)=256.473    E(ANGL)=355.146    |
 | E(IMPR)=86.552     E(VDW )=23.025     E(CDIH)=22.644     E(NOE )=28.072     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1569.946        E(kin)=803.533       temperature=1002.122   |
 | Etotal =766.412    grad(E)=65.026     E(BOND)=295.041    E(ANGL)=329.404    |
 | E(IMPR)=83.776     E(VDW )=19.558     E(CDIH)=20.096     E(NOE )=18.536     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1581.612        E(kin)=808.680       temperature=1008.541   |
 | Etotal =772.932    grad(E)=68.246     E(BOND)=280.063    E(ANGL)=351.050    |
 | E(IMPR)=95.920     E(VDW )=18.468     E(CDIH)=17.077     E(NOE )=10.355     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1571.595        E(kin)=790.783       temperature=986.221    |
 | Etotal =780.812    grad(E)=67.620     E(BOND)=299.678    E(ANGL)=341.077    |
 | E(IMPR)=81.249     E(VDW )=20.373     E(CDIH)=16.040     E(NOE )=22.395     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1567.121        E(kin)=839.657       temperature=1047.173   |
 | Etotal =727.464    grad(E)=63.696     E(BOND)=270.876    E(ANGL)=321.766    |
 | E(IMPR)=83.481     E(VDW )=18.572     E(CDIH)=15.189     E(NOE )=17.580     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1573.687        E(kin)=784.230       temperature=978.049    |
 | Etotal =789.457    grad(E)=67.114     E(BOND)=272.928    E(ANGL)=347.561    |
 | E(IMPR)=110.784    E(VDW )=19.287     E(CDIH)=13.960     E(NOE )=24.937     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1575.589        E(kin)=825.162       temperature=1029.097   |
 | Etotal =750.427    grad(E)=63.354     E(BOND)=249.606    E(ANGL)=339.219    |
 | E(IMPR)=69.534     E(VDW )=18.577     E(CDIH)=22.992     E(NOE )=50.498     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1562.311        E(kin)=810.852       temperature=1011.250   |
 | Etotal =751.459    grad(E)=66.058     E(BOND)=270.783    E(ANGL)=357.976    |
 | E(IMPR)=64.282     E(VDW )=20.281     E(CDIH)=19.167     E(NOE )=18.971     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1571.507        E(kin)=832.688       temperature=1038.483   |
 | Etotal =738.819    grad(E)=65.593     E(BOND)=253.936    E(ANGL)=360.581    |
 | E(IMPR)=66.359     E(VDW )=19.916     E(CDIH)=18.000     E(NOE )=20.027     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1537.821        E(kin)=779.713       temperature=972.415    |
 | Etotal =758.108    grad(E)=66.914     E(BOND)=281.672    E(ANGL)=357.622    |
 | E(IMPR)=60.116     E(VDW )=22.223     E(CDIH)=16.075     E(NOE )=20.401     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1552.004        E(kin)=807.382       temperature=1006.922   |
 | Etotal =744.622    grad(E)=65.551     E(BOND)=287.613    E(ANGL)=334.821    |
 | E(IMPR)=49.982     E(VDW )=25.674     E(CDIH)=21.481     E(NOE )=25.052     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1572.168        E(kin)=795.414       temperature=991.996    |
 | Etotal =776.754    grad(E)=64.769     E(BOND)=275.149    E(ANGL)=358.124    |
 | E(IMPR)=55.678     E(VDW )=29.697     E(CDIH)=25.035     E(NOE )=33.071     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1604.380        E(kin)=781.509       temperature=974.655    |
 | Etotal =822.870    grad(E)=67.982     E(BOND)=269.060    E(ANGL)=408.668    |
 | E(IMPR)=65.958     E(VDW )=32.538     E(CDIH)=26.264     E(NOE )=20.382     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1609.054        E(kin)=791.615       temperature=987.258    |
 | Etotal =817.439    grad(E)=65.472     E(BOND)=281.899    E(ANGL)=388.857    |
 | E(IMPR)=73.162     E(VDW )=31.709     E(CDIH)=20.903     E(NOE )=20.909     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1601.607        E(kin)=789.882       temperature=985.097    |
 | Etotal =811.725    grad(E)=66.335     E(BOND)=254.401    E(ANGL)=383.317    |
 | E(IMPR)=79.644     E(VDW )=27.244     E(CDIH)=30.929     E(NOE )=36.189     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1600.997        E(kin)=873.199       temperature=1089.006   |
 | Etotal =727.798    grad(E)=63.072     E(BOND)=226.357    E(ANGL)=354.740    |
 | E(IMPR)=56.640     E(VDW )=21.896     E(CDIH)=29.882     E(NOE )=38.283     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1573.715        E(kin)=788.108       temperature=982.884    |
 | Etotal =785.608    grad(E)=64.836     E(BOND)=273.457    E(ANGL)=377.771    |
 | E(IMPR)=61.986     E(VDW )=19.655     E(CDIH)=29.846     E(NOE )=22.892     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1561.284        E(kin)=821.673       temperature=1024.746   |
 | Etotal =739.610    grad(E)=62.975     E(BOND)=246.231    E(ANGL)=357.345    |
 | E(IMPR)=59.246     E(VDW )=18.250     E(CDIH)=27.951     E(NOE )=30.588     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1563.928        E(kin)=770.507       temperature=960.934    |
 | Etotal =793.421    grad(E)=65.069     E(BOND)=254.482    E(ANGL)=401.009    |
 | E(IMPR)=71.051     E(VDW )=19.223     E(CDIH)=20.229     E(NOE )=27.427     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1553.014        E(kin)=829.705       temperature=1034.762   |
 | Etotal =723.309    grad(E)=60.944     E(BOND)=220.750    E(ANGL)=368.031    |
 | E(IMPR)=67.393     E(VDW )=19.039     E(CDIH)=20.716     E(NOE )=27.381     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1573.782        E(kin)=785.775       temperature=979.975    |
 | Etotal =788.007    grad(E)=65.973     E(BOND)=290.408    E(ANGL)=350.123    |
 | E(IMPR)=88.266     E(VDW )=18.517     E(CDIH)=18.207     E(NOE )=22.486     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1552.201        E(kin)=831.191       temperature=1036.616   |
 | Etotal =721.010    grad(E)=63.823     E(BOND)=264.353    E(ANGL)=334.316    |
 | E(IMPR)=71.256     E(VDW )=19.040     E(CDIH)=12.295     E(NOE )=19.749     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1558.458        E(kin)=767.580       temperature=957.284    |
 | Etotal =790.877    grad(E)=65.647     E(BOND)=283.912    E(ANGL)=372.084    |
 | E(IMPR)=78.355     E(VDW )=18.657     E(CDIH)=15.052     E(NOE )=22.818     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1573.104        E(kin)=839.322       temperature=1046.756   |
 | Etotal =733.783    grad(E)=64.709     E(BOND)=249.316    E(ANGL)=349.062    |
 | E(IMPR)=78.810     E(VDW )=19.036     E(CDIH)=16.616     E(NOE )=20.942     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1561.361        E(kin)=827.878       temperature=1032.484   |
 | Etotal =733.482    grad(E)=64.846     E(BOND)=270.005    E(ANGL)=323.984    |
 | E(IMPR)=76.377     E(VDW )=22.671     E(CDIH)=21.704     E(NOE )=18.740     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1564.211        E(kin)=781.561       temperature=974.720    |
 | Etotal =782.650    grad(E)=67.836     E(BOND)=327.265    E(ANGL)=316.885    |
 | E(IMPR)=66.155     E(VDW )=25.827     E(CDIH)=27.104     E(NOE )=19.414     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1601.316        E(kin)=787.812       temperature=982.515    |
 | Etotal =813.504    grad(E)=67.773     E(BOND)=292.492    E(ANGL)=382.344    |
 | E(IMPR)=76.640     E(VDW )=26.805     E(CDIH)=18.885     E(NOE )=16.338     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1606.652        E(kin)=807.911       temperature=1007.582   |
 | Etotal =798.742    grad(E)=65.500     E(BOND)=263.041    E(ANGL)=395.182    |
 | E(IMPR)=59.340     E(VDW )=27.814     E(CDIH)=25.395     E(NOE )=27.969     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1615.153        E(kin)=801.168       temperature=999.173    |
 | Etotal =813.985    grad(E)=66.789     E(BOND)=257.753    E(ANGL)=393.002    |
 | E(IMPR)=68.229     E(VDW )=29.957     E(CDIH)=30.478     E(NOE )=34.567     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1591.026        E(kin)=831.909       temperature=1037.511   |
 | Etotal =759.117    grad(E)=64.481     E(BOND)=269.900    E(ANGL)=340.432    |
 | E(IMPR)=65.655     E(VDW )=30.669     E(CDIH)=25.212     E(NOE )=27.250     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1619.103        E(kin)=809.107       temperature=1009.074   |
 | Etotal =809.996    grad(E)=65.392     E(BOND)=295.672    E(ANGL)=374.800    |
 | E(IMPR)=66.122     E(VDW )=29.191     E(CDIH)=25.102     E(NOE )=19.109     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1591.798        E(kin)=822.328       temperature=1025.562   |
 | Etotal =769.470    grad(E)=65.437     E(BOND)=254.187    E(ANGL)=346.585    |
 | E(IMPR)=80.436     E(VDW )=25.954     E(CDIH)=28.046     E(NOE )=34.263     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1577.958        E(kin)=841.433       temperature=1049.389   |
 | Etotal =736.525    grad(E)=62.515     E(BOND)=257.770    E(ANGL)=344.759    |
 | E(IMPR)=58.718     E(VDW )=25.791     E(CDIH)=27.472     E(NOE )=22.016     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1592.372        E(kin)=776.062       temperature=967.861    |
 | Etotal =816.311    grad(E)=67.418     E(BOND)=303.732    E(ANGL)=381.834    |
 | E(IMPR)=63.824     E(VDW )=25.206     E(CDIH)=24.452     E(NOE )=17.263     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1565.109        E(kin)=763.795       temperature=952.562    |
 | Etotal =801.315    grad(E)=66.613     E(BOND)=269.570    E(ANGL)=374.325    |
 | E(IMPR)=76.234     E(VDW )=23.833     E(CDIH)=34.365     E(NOE )=22.988     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1592.073        E(kin)=827.368       temperature=1031.847   |
 | Etotal =764.705    grad(E)=64.329     E(BOND)=240.012    E(ANGL)=387.106    |
 | E(IMPR)=58.185     E(VDW )=23.293     E(CDIH)=34.707     E(NOE )=21.402     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1596.697        E(kin)=772.078       temperature=962.893    |
 | Etotal =824.619    grad(E)=67.798     E(BOND)=296.164    E(ANGL)=380.351    |
 | E(IMPR)=69.628     E(VDW )=23.441     E(CDIH)=39.598     E(NOE )=15.436     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1581.683        E(kin)=795.391       temperature=991.967    |
 | Etotal =786.292    grad(E)=63.751     E(BOND)=251.612    E(ANGL)=382.491    |
 | E(IMPR)=69.299     E(VDW )=23.417     E(CDIH)=46.913     E(NOE )=12.560     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1595.546        E(kin)=842.816       temperature=1051.113   |
 | Etotal =752.730    grad(E)=62.472     E(BOND)=258.520    E(ANGL)=336.534    |
 | E(IMPR)=76.487     E(VDW )=23.947     E(CDIH)=37.028     E(NOE )=20.213     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1576.066        E(kin)=841.158       temperature=1049.046   |
 | Etotal =734.908    grad(E)=61.682     E(BOND)=245.626    E(ANGL)=341.010    |
 | E(IMPR)=70.740     E(VDW )=24.466     E(CDIH)=42.970     E(NOE )=10.097     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1577.476        E(kin)=794.633       temperature=991.023    |
 | Etotal =782.842    grad(E)=63.169     E(BOND)=242.178    E(ANGL)=384.034    |
 | E(IMPR)=81.350     E(VDW )=24.020     E(CDIH)=37.519     E(NOE )=13.741     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1615.958        E(kin)=807.973       temperature=1007.659   |
 | Etotal =807.985    grad(E)=63.695     E(BOND)=261.636    E(ANGL)=383.441    |
 | E(IMPR)=79.587     E(VDW )=25.208     E(CDIH)=35.767     E(NOE )=22.345     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1586.291        E(kin)=817.932       temperature=1020.079   |
 | Etotal =768.359    grad(E)=63.142     E(BOND)=236.734    E(ANGL)=365.370    |
 | E(IMPR)=70.108     E(VDW )=23.010     E(CDIH)=37.140     E(NOE )=35.997     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1585.171        E(kin)=808.773       temperature=1008.657   |
 | Etotal =776.398    grad(E)=62.353     E(BOND)=263.723    E(ANGL)=363.669    |
 | E(IMPR)=71.908     E(VDW )=22.413     E(CDIH)=37.083     E(NOE )=17.602     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1621.035        E(kin)=824.344       temperature=1028.076   |
 | Etotal =796.691    grad(E)=64.647     E(BOND)=267.502    E(ANGL)=382.470    |
 | E(IMPR)=61.785     E(VDW )=21.145     E(CDIH)=41.392     E(NOE )=22.398     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1630.603        E(kin)=826.985       temperature=1031.370   |
 | Etotal =803.618    grad(E)=66.230     E(BOND)=264.956    E(ANGL)=375.435    |
 | E(IMPR)=66.452     E(VDW )=19.553     E(CDIH)=50.359     E(NOE )=26.862     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1654.158        E(kin)=786.382       temperature=980.732    |
 | Etotal =867.776    grad(E)=69.028     E(BOND)=262.200    E(ANGL)=428.334    |
 | E(IMPR)=88.894     E(VDW )=17.646     E(CDIH)=44.682     E(NOE )=26.020     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1607.573        E(kin)=822.083       temperature=1025.257   |
 | Etotal =785.490    grad(E)=62.939     E(BOND)=237.879    E(ANGL)=357.472    |
 | E(IMPR)=100.000    E(VDW )=18.574     E(CDIH)=43.606     E(NOE )=27.959     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1604.242        E(kin)=813.797       temperature=1014.923   |
 | Etotal =790.445    grad(E)=64.547     E(BOND)=264.465    E(ANGL)=364.303    |
 | E(IMPR)=88.296     E(VDW )=18.528     E(CDIH)=39.458     E(NOE )=15.396     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1579.820        E(kin)=833.782       temperature=1039.846   |
 | Etotal =746.038    grad(E)=60.076     E(BOND)=276.481    E(ANGL)=333.367    |
 | E(IMPR)=53.563     E(VDW )=19.917     E(CDIH)=46.643     E(NOE )=16.066     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1627.294        E(kin)=759.264       temperature=946.912    |
 | Etotal =868.030    grad(E)=68.472     E(BOND)=287.994    E(ANGL)=392.347    |
 | E(IMPR)=97.444     E(VDW )=20.018     E(CDIH)=47.836     E(NOE )=22.391     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1639.760        E(kin)=807.458       temperature=1007.017   |
 | Etotal =832.302    grad(E)=67.078     E(BOND)=330.785    E(ANGL)=355.497    |
 | E(IMPR)=69.492     E(VDW )=19.225     E(CDIH)=42.981     E(NOE )=14.321     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1574.939        E(kin)=834.434       temperature=1040.660   |
 | Etotal =740.504    grad(E)=64.599     E(BOND)=248.429    E(ANGL)=338.926    |
 | E(IMPR)=79.972     E(VDW )=17.565     E(CDIH)=40.940     E(NOE )=14.672     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1569.806        E(kin)=779.372       temperature=971.990    |
 | Etotal =790.434    grad(E)=65.914     E(BOND)=282.122    E(ANGL)=350.242    |
 | E(IMPR)=95.268     E(VDW )=18.304     E(CDIH)=31.878     E(NOE )=12.619     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1564.084        E(kin)=824.704       temperature=1028.525   |
 | Etotal =739.380    grad(E)=65.382     E(BOND)=269.489    E(ANGL)=321.653    |
 | E(IMPR)=80.267     E(VDW )=18.465     E(CDIH)=33.110     E(NOE )=16.395     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1566.279        E(kin)=786.418       temperature=980.777    |
 | Etotal =779.861    grad(E)=64.182     E(BOND)=288.294    E(ANGL)=349.421    |
 | E(IMPR)=73.029     E(VDW )=17.471     E(CDIH)=36.742     E(NOE )=14.905     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1620.518        E(kin)=800.256       temperature=998.034    |
 | Etotal =820.262    grad(E)=67.243     E(BOND)=287.900    E(ANGL)=378.600    |
 | E(IMPR)=79.511     E(VDW )=18.521     E(CDIH)=41.512     E(NOE )=14.220     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1594.162        E(kin)=809.276       temperature=1009.284   |
 | Etotal =784.887    grad(E)=66.487     E(BOND)=296.527    E(ANGL)=345.716    |
 | E(IMPR)=65.060     E(VDW )=19.003     E(CDIH)=37.623     E(NOE )=20.958     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1604.082        E(kin)=808.605       temperature=1008.448   |
 | Etotal =795.477    grad(E)=66.161     E(BOND)=274.839    E(ANGL)=374.600    |
 | E(IMPR)=65.935     E(VDW )=18.904     E(CDIH)=43.028     E(NOE )=18.172     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1604.480        E(kin)=770.530       temperature=960.962    |
 | Etotal =833.950    grad(E)=67.298     E(BOND)=277.408    E(ANGL)=376.430    |
 | E(IMPR)=96.255     E(VDW )=18.783     E(CDIH)=50.128     E(NOE )=14.947     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1590.390        E(kin)=802.828       temperature=1001.243   |
 | Etotal =787.562    grad(E)=65.555     E(BOND)=275.216    E(ANGL)=363.724    |
 | E(IMPR)=67.521     E(VDW )=17.782     E(CDIH)=47.132     E(NOE )=16.187     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1597.647        E(kin)=805.758       temperature=1004.896   |
 | Etotal =791.889    grad(E)=64.342     E(BOND)=277.895    E(ANGL)=353.483    |
 | E(IMPR)=77.579     E(VDW )=17.977     E(CDIH)=40.247     E(NOE )=24.708     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1617.542        E(kin)=778.859       temperature=971.350    |
 | Etotal =838.683    grad(E)=69.477     E(BOND)=307.241    E(ANGL)=381.373    |
 | E(IMPR)=68.382     E(VDW )=17.380     E(CDIH)=44.569     E(NOE )=19.738     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1593.225        E(kin)=825.087       temperature=1029.003   |
 | Etotal =768.138    grad(E)=64.316     E(BOND)=267.651    E(ANGL)=352.222    |
 | E(IMPR)=74.316     E(VDW )=17.376     E(CDIH)=42.889     E(NOE )=13.684     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1607.828        E(kin)=786.420       temperature=980.780    |
 | Etotal =821.407    grad(E)=68.867     E(BOND)=287.921    E(ANGL)=380.357    |
 | E(IMPR)=71.885     E(VDW )=16.977     E(CDIH)=44.696     E(NOE )=19.572     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1605.710        E(kin)=737.539       temperature=919.818    |
 | Etotal =868.171    grad(E)=70.154     E(BOND)=313.478    E(ANGL)=388.811    |
 | E(IMPR)=75.491     E(VDW )=16.495     E(CDIH)=54.305     E(NOE )=19.590     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1622.994        E(kin)=824.603       temperature=1028.399   |
 | Etotal =798.391    grad(E)=65.751     E(BOND)=267.510    E(ANGL)=362.814    |
 | E(IMPR)=78.938     E(VDW )=17.850     E(CDIH)=46.055     E(NOE )=25.224     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1626.759        E(kin)=791.657       temperature=987.311    |
 | Etotal =835.102    grad(E)=65.662     E(BOND)=262.402    E(ANGL)=400.297    |
 | E(IMPR)=74.745     E(VDW )=16.724     E(CDIH)=49.850     E(NOE )=31.084     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1665.243        E(kin)=828.830       temperature=1033.671   |
 | Etotal =836.412    grad(E)=63.652     E(BOND)=267.382    E(ANGL)=369.175    |
 | E(IMPR)=106.638    E(VDW )=16.767     E(CDIH)=41.030     E(NOE )=35.420     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1636.959        E(kin)=785.345       temperature=979.439    |
 | Etotal =851.614    grad(E)=67.216     E(BOND)=282.574    E(ANGL)=380.652    |
 | E(IMPR)=89.031     E(VDW )=16.035     E(CDIH)=36.820     E(NOE )=46.502     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1618.719        E(kin)=833.652       temperature=1039.685   |
 | Etotal =785.067    grad(E)=62.662     E(BOND)=263.884    E(ANGL)=363.090    |
 | E(IMPR)=75.498     E(VDW )=16.803     E(CDIH)=37.776     E(NOE )=28.017     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1598.424        E(kin)=812.109       temperature=1012.818   |
 | Etotal =786.314    grad(E)=67.105     E(BOND)=280.117    E(ANGL)=341.747    |
 | E(IMPR)=68.800     E(VDW )=17.313     E(CDIH)=47.946     E(NOE )=30.391     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1623.187        E(kin)=788.052       temperature=982.814    |
 | Etotal =835.135    grad(E)=66.751     E(BOND)=260.858    E(ANGL)=381.841    |
 | E(IMPR)=78.926     E(VDW )=22.385     E(CDIH)=55.577     E(NOE )=35.548     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1604.581        E(kin)=788.895       temperature=983.866    |
 | Etotal =815.686    grad(E)=67.659     E(BOND)=301.169    E(ANGL)=354.057    |
 | E(IMPR)=71.039     E(VDW )=22.274     E(CDIH)=40.444     E(NOE )=26.703     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1588.503        E(kin)=847.288       temperature=1056.690   |
 | Etotal =741.215    grad(E)=61.896     E(BOND)=258.052    E(ANGL)=318.484    |
 | E(IMPR)=91.657     E(VDW )=23.263     E(CDIH)=31.550     E(NOE )=18.209     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1607.453        E(kin)=783.449       temperature=977.074    |
 | Etotal =824.004    grad(E)=67.489     E(BOND)=261.408    E(ANGL)=405.789    |
 | E(IMPR)=89.620     E(VDW )=24.703     E(CDIH)=27.438     E(NOE )=15.046     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1604.224        E(kin)=769.239       temperature=959.353    |
 | Etotal =834.985    grad(E)=68.331     E(BOND)=309.010    E(ANGL)=369.108    |
 | E(IMPR)=84.043     E(VDW )=24.883     E(CDIH)=36.192     E(NOE )=11.747     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1606.394        E(kin)=811.439       temperature=1011.982   |
 | Etotal =794.955    grad(E)=67.941     E(BOND)=259.778    E(ANGL)=361.576    |
 | E(IMPR)=83.637     E(VDW )=28.360     E(CDIH)=41.804     E(NOE )=19.800     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1636.765        E(kin)=808.408       temperature=1008.202   |
 | Etotal =828.357    grad(E)=64.254     E(BOND)=253.864    E(ANGL)=408.447    |
 | E(IMPR)=68.674     E(VDW )=27.014     E(CDIH)=47.931     E(NOE )=22.426     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1639.059        E(kin)=801.176       temperature=999.183    |
 | Etotal =837.883    grad(E)=66.716     E(BOND)=284.247    E(ANGL)=369.896    |
 | E(IMPR)=96.877     E(VDW )=23.015     E(CDIH)=42.306     E(NOE )=21.542     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1632.903        E(kin)=804.204       temperature=1002.959   |
 | Etotal =828.699    grad(E)=63.610     E(BOND)=281.741    E(ANGL)=385.295    |
 | E(IMPR)=73.577     E(VDW )=19.998     E(CDIH)=45.095     E(NOE )=22.992     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1598.840        E(kin)=820.825       temperature=1023.688   |
 | Etotal =778.014    grad(E)=64.746     E(BOND)=248.063    E(ANGL)=367.151    |
 | E(IMPR)=83.872     E(VDW )=20.670     E(CDIH)=34.752     E(NOE )=23.506     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1621.219        E(kin)=762.222       temperature=950.601    |
 | Etotal =858.998    grad(E)=70.422     E(BOND)=297.432    E(ANGL)=404.295    |
 | E(IMPR)=72.135     E(VDW )=20.619     E(CDIH)=38.831     E(NOE )=25.686     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1606.516        E(kin)=799.725       temperature=997.373    |
 | Etotal =806.791    grad(E)=68.335     E(BOND)=313.837    E(ANGL)=341.936    |
 | E(IMPR)=77.675     E(VDW )=20.825     E(CDIH)=37.840     E(NOE )=14.678     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1619.346        E(kin)=796.201       temperature=992.978    |
 | Etotal =823.145    grad(E)=68.416     E(BOND)=273.946    E(ANGL)=376.024    |
 | E(IMPR)=87.419     E(VDW )=20.170     E(CDIH)=42.281     E(NOE )=23.305     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1595.657        E(kin)=805.213       temperature=1004.217   |
 | Etotal =790.444    grad(E)=66.507     E(BOND)=285.177    E(ANGL)=352.828    |
 | E(IMPR)=75.822     E(VDW )=19.781     E(CDIH)=29.830     E(NOE )=27.006     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1588.006        E(kin)=820.575       temperature=1023.375   |
 | Etotal =767.431    grad(E)=67.599     E(BOND)=254.789    E(ANGL)=369.908    |
 | E(IMPR)=84.028     E(VDW )=20.885     E(CDIH)=24.943     E(NOE )=12.879     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1600.210        E(kin)=794.808       temperature=991.240    |
 | Etotal =805.403    grad(E)=68.659     E(BOND)=289.945    E(ANGL)=391.162    |
 | E(IMPR)=63.753     E(VDW )=19.977     E(CDIH)=22.513     E(NOE )=18.053     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1572.015        E(kin)=818.239       temperature=1020.463   |
 | Etotal =753.776    grad(E)=65.489     E(BOND)=251.852    E(ANGL)=381.824    |
 | E(IMPR)=54.930     E(VDW )=18.743     E(CDIH)=29.999     E(NOE )=16.427     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1595.790        E(kin)=791.977       temperature=987.710    |
 | Etotal =803.813    grad(E)=68.801     E(BOND)=319.575    E(ANGL)=344.858    |
 | E(IMPR)=71.187     E(VDW )=17.494     E(CDIH)=29.291     E(NOE )=21.408     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1579.669        E(kin)=791.825       temperature=987.520    |
 | Etotal =787.845    grad(E)=67.826     E(BOND)=295.153    E(ANGL)=375.345    |
 | E(IMPR)=50.766     E(VDW )=16.785     E(CDIH)=26.769     E(NOE )=23.027     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1578.579        E(kin)=820.830       temperature=1023.694   |
 | Etotal =757.750    grad(E)=66.956     E(BOND)=279.189    E(ANGL)=345.502    |
 | E(IMPR)=61.391     E(VDW )=16.661     E(CDIH)=34.439     E(NOE )=20.568     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1561.694        E(kin)=783.142       temperature=976.692    |
 | Etotal =778.552    grad(E)=66.870     E(BOND)=294.282    E(ANGL)=363.275    |
 | E(IMPR)=59.790     E(VDW )=15.697     E(CDIH)=33.183     E(NOE )=12.324     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1608.059        E(kin)=777.620       temperature=969.805    |
 | Etotal =830.439    grad(E)=69.100     E(BOND)=294.601    E(ANGL)=377.755    |
 | E(IMPR)=89.364     E(VDW )=16.037     E(CDIH)=33.667     E(NOE )=19.015     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1595.935        E(kin)=840.935       temperature=1048.768   |
 | Etotal =754.999    grad(E)=63.133     E(BOND)=238.398    E(ANGL)=369.615    |
 | E(IMPR)=68.679     E(VDW )=17.738     E(CDIH)=39.263     E(NOE )=21.305     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1623.401        E(kin)=787.285       temperature=981.859    |
 | Etotal =836.116    grad(E)=69.895     E(BOND)=305.182    E(ANGL)=365.894    |
 | E(IMPR)=76.786     E(VDW )=17.260     E(CDIH)=49.821     E(NOE )=21.172     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1598.159        E(kin)=818.705       temperature=1021.044   |
 | Etotal =779.453    grad(E)=65.396     E(BOND)=273.461    E(ANGL)=370.431    |
 | E(IMPR)=60.077     E(VDW )=17.964     E(CDIH)=35.327     E(NOE )=22.193     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1601.573        E(kin)=786.066       temperature=980.339    |
 | Etotal =815.506    grad(E)=69.237     E(BOND)=313.897    E(ANGL)=369.403    |
 | E(IMPR)=67.668     E(VDW )=18.493     E(CDIH)=28.135     E(NOE )=17.910     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1567.910        E(kin)=775.450       temperature=967.098    |
 | Etotal =792.460    grad(E)=68.193     E(BOND)=283.147    E(ANGL)=363.336    |
 | E(IMPR)=73.167     E(VDW )=20.542     E(CDIH)=31.802     E(NOE )=20.466     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1579.755        E(kin)=777.036       temperature=969.076    |
 | Etotal =802.719    grad(E)=65.846     E(BOND)=295.836    E(ANGL)=371.701    |
 | E(IMPR)=56.755     E(VDW )=24.853     E(CDIH)=33.595     E(NOE )=19.979     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1629.834        E(kin)=769.212       temperature=959.319    |
 | Etotal =860.621    grad(E)=69.116     E(BOND)=274.974    E(ANGL)=408.091    |
 | E(IMPR)=88.777     E(VDW )=24.753     E(CDIH)=38.675     E(NOE )=25.352     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1613.663        E(kin)=813.263       temperature=1014.256   |
 | Etotal =800.400    grad(E)=67.525     E(BOND)=267.422    E(ANGL)=383.215    |
 | E(IMPR)=74.589     E(VDW )=26.140     E(CDIH)=33.025     E(NOE )=16.010     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1616.542        E(kin)=807.604       temperature=1007.199   |
 | Etotal =808.938    grad(E)=67.786     E(BOND)=300.406    E(ANGL)=352.066    |
 | E(IMPR)=75.967     E(VDW )=25.446     E(CDIH)=37.069     E(NOE )=17.984     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1602.256        E(kin)=804.141       temperature=1002.880   |
 | Etotal =798.115    grad(E)=68.388     E(BOND)=289.238    E(ANGL)=350.558    |
 | E(IMPR)=61.910     E(VDW )=27.576     E(CDIH)=36.603     E(NOE )=32.231     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1627.889        E(kin)=808.574       temperature=1008.408   |
 | Etotal =819.315    grad(E)=69.896     E(BOND)=298.675    E(ANGL)=361.356    |
 | E(IMPR)=67.171     E(VDW )=32.240     E(CDIH)=36.278     E(NOE )=23.596     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1634.960        E(kin)=762.583       temperature=951.052    |
 | Etotal =872.377    grad(E)=71.880     E(BOND)=313.990    E(ANGL)=378.475    |
 | E(IMPR)=79.183     E(VDW )=34.592     E(CDIH)=41.007     E(NOE )=25.130     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1635.080        E(kin)=745.805       temperature=930.127    |
 | Etotal =889.275    grad(E)=72.699     E(BOND)=299.354    E(ANGL)=393.476    |
 | E(IMPR)=84.412     E(VDW )=35.052     E(CDIH)=56.945     E(NOE )=20.037     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1628.854        E(kin)=803.172       temperature=1001.672   |
 | Etotal =825.682    grad(E)=70.536     E(BOND)=301.137    E(ANGL)=355.067    |
 | E(IMPR)=78.323     E(VDW )=36.084     E(CDIH)=39.293     E(NOE )=15.779     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1614.826        E(kin)=800.001       temperature=997.717    |
 | Etotal =814.825    grad(E)=65.883     E(BOND)=267.022    E(ANGL)=389.107    |
 | E(IMPR)=82.544     E(VDW )=36.345     E(CDIH)=27.227     E(NOE )=12.579     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1606.062        E(kin)=824.184       temperature=1027.877   |
 | Etotal =781.878    grad(E)=67.818     E(BOND)=272.484    E(ANGL)=374.421    |
 | E(IMPR)=57.045     E(VDW )=37.747     E(CDIH)=28.079     E(NOE )=12.103     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1618.813        E(kin)=796.665       temperature=993.557    |
 | Etotal =822.148    grad(E)=68.871     E(BOND)=306.297    E(ANGL)=336.331    |
 | E(IMPR)=88.046     E(VDW )=33.984     E(CDIH)=27.970     E(NOE )=29.521     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1645.794        E(kin)=885.772       temperature=1104.686   |
 | Etotal =760.021    grad(E)=65.012     E(BOND)=255.977    E(ANGL)=368.654    |
 | E(IMPR)=59.446     E(VDW )=29.702     E(CDIH)=33.146     E(NOE )=13.097     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1648.958        E(kin)=819.285       temperature=1021.767   |
 | Etotal =829.673    grad(E)=69.628     E(BOND)=299.941    E(ANGL)=358.755    |
 | E(IMPR)=97.868     E(VDW )=27.279     E(CDIH)=32.445     E(NOE )=13.385     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1656.596        E(kin)=807.411       temperature=1006.959   |
 | Etotal =849.185    grad(E)=69.117     E(BOND)=295.201    E(ANGL)=379.363    |
 | E(IMPR)=91.035     E(VDW )=26.326     E(CDIH)=37.636     E(NOE )=19.624     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1654.201        E(kin)=783.888       temperature=977.622    |
 | Etotal =870.313    grad(E)=67.275     E(BOND)=272.796    E(ANGL)=394.029    |
 | E(IMPR)=105.434    E(VDW )=26.205     E(CDIH)=39.444     E(NOE )=32.404     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1659.391        E(kin)=810.135       temperature=1010.356   |
 | Etotal =849.256    grad(E)=71.628     E(BOND)=271.398    E(ANGL)=390.353    |
 | E(IMPR)=95.845     E(VDW )=24.084     E(CDIH)=40.734     E(NOE )=26.843     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1639.481        E(kin)=822.311       temperature=1025.540   |
 | Etotal =817.170    grad(E)=69.553     E(BOND)=293.799    E(ANGL)=363.019    |
 | E(IMPR)=87.075     E(VDW )=23.532     E(CDIH)=35.449     E(NOE )=14.297     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1615.394        E(kin)=800.671       temperature=998.553    |
 | Etotal =814.723    grad(E)=69.924     E(BOND)=317.956    E(ANGL)=341.674    |
 | E(IMPR)=87.944     E(VDW )=22.539     E(CDIH)=30.422     E(NOE )=14.187     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1598.858        E(kin)=812.281       temperature=1013.032   |
 | Etotal =786.577    grad(E)=70.327     E(BOND)=269.659    E(ANGL)=360.213    |
 | E(IMPR)=85.583     E(VDW )=22.821     E(CDIH)=28.936     E(NOE )=19.365     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1616.096        E(kin)=826.051       temperature=1030.206   |
 | Etotal =790.045    grad(E)=68.544     E(BOND)=282.701    E(ANGL)=351.939    |
 | E(IMPR)=78.168     E(VDW )=22.010     E(CDIH)=36.737     E(NOE )=18.490     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1622.788        E(kin)=799.081       temperature=996.570    |
 | Etotal =823.707    grad(E)=69.639     E(BOND)=303.948    E(ANGL)=371.106    |
 | E(IMPR)=72.724     E(VDW )=21.540     E(CDIH)=34.532     E(NOE )=19.857     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1581.992        E(kin)=834.225       temperature=1040.399   |
 | Etotal =747.768    grad(E)=65.684     E(BOND)=271.927    E(ANGL)=337.617    |
 | E(IMPR)=71.903     E(VDW )=20.612     E(CDIH)=30.451     E(NOE )=15.257     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1582.725        E(kin)=784.878       temperature=978.856    |
 | Etotal =797.847    grad(E)=70.700     E(BOND)=255.205    E(ANGL)=393.219    |
 | E(IMPR)=75.139     E(VDW )=19.532     E(CDIH)=29.352     E(NOE )=25.400     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1604.652        E(kin)=798.757       temperature=996.165    |
 | Etotal =805.896    grad(E)=67.952     E(BOND)=299.817    E(ANGL)=353.318    |
 | E(IMPR)=80.837     E(VDW )=18.708     E(CDIH)=32.372     E(NOE )=20.844     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1604.518        E(kin)=778.202       temperature=970.531    |
 | Etotal =826.316    grad(E)=68.872     E(BOND)=331.489    E(ANGL)=349.918    |
 | E(IMPR)=69.821     E(VDW )=18.523     E(CDIH)=36.205     E(NOE )=20.360     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1620.850        E(kin)=790.203       temperature=985.497    |
 | Etotal =830.647    grad(E)=69.392     E(BOND)=281.000    E(ANGL)=387.986    |
 | E(IMPR)=87.230     E(VDW )=19.203     E(CDIH)=35.454     E(NOE )=19.775     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1615.877        E(kin)=834.859       temperature=1041.190   |
 | Etotal =781.018    grad(E)=69.992     E(BOND)=274.079    E(ANGL)=360.983    |
 | E(IMPR)=74.885     E(VDW )=20.075     E(CDIH)=33.886     E(NOE )=17.110     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1598.442        E(kin)=797.482       temperature=994.576    |
 | Etotal =800.960    grad(E)=69.748     E(BOND)=290.748    E(ANGL)=359.750    |
 | E(IMPR)=83.695     E(VDW )=20.655     E(CDIH)=27.730     E(NOE )=18.383     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1577.814        E(kin)=831.454       temperature=1036.944   |
 | Etotal =746.360    grad(E)=67.405     E(BOND)=258.517    E(ANGL)=348.223    |
 | E(IMPR)=72.032     E(VDW )=20.231     E(CDIH)=33.782     E(NOE )=13.574     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1603.040        E(kin)=805.988       temperature=1005.184   |
 | Etotal =797.052    grad(E)=69.330     E(BOND)=324.174    E(ANGL)=330.945    |
 | E(IMPR)=78.240     E(VDW )=21.925     E(CDIH)=29.897     E(NOE )=11.872     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1610.682        E(kin)=846.545       temperature=1055.765   |
 | Etotal =764.137    grad(E)=65.551     E(BOND)=266.236    E(ANGL)=357.028    |
 | E(IMPR)=72.600     E(VDW )=22.173     E(CDIH)=29.832     E(NOE )=16.267     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1625.570        E(kin)=807.134       temperature=1006.613   |
 | Etotal =818.436    grad(E)=66.109     E(BOND)=295.232    E(ANGL)=365.647    |
 | E(IMPR)=85.561     E(VDW )=22.932     E(CDIH)=33.452     E(NOE )=15.611     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1623.427        E(kin)=824.441       temperature=1028.197   |
 | Etotal =798.986    grad(E)=67.193     E(BOND)=282.997    E(ANGL)=376.000    |
 | E(IMPR)=74.428     E(VDW )=22.623     E(CDIH)=25.227     E(NOE )=17.709     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1623.463        E(kin)=807.875       temperature=1007.537   |
 | Etotal =815.588    grad(E)=68.301     E(BOND)=275.931    E(ANGL)=384.885    |
 | E(IMPR)=86.173     E(VDW )=19.304     E(CDIH)=27.253     E(NOE )=22.041     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1594.230        E(kin)=778.267       temperature=970.612    |
 | Etotal =815.963    grad(E)=69.547     E(BOND)=294.671    E(ANGL)=376.201    |
 | E(IMPR)=80.232     E(VDW )=19.169     E(CDIH)=31.921     E(NOE )=13.770     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1604.512        E(kin)=790.172       temperature=985.458    |
 | Etotal =814.341    grad(E)=66.717     E(BOND)=273.470    E(ANGL)=394.873    |
 | E(IMPR)=78.366     E(VDW )=18.509     E(CDIH)=32.263     E(NOE )=16.860     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1610.543        E(kin)=777.798       temperature=970.027    |
 | Etotal =832.744    grad(E)=69.714     E(BOND)=323.477    E(ANGL)=352.154    |
 | E(IMPR)=85.049     E(VDW )=19.962     E(CDIH)=28.206     E(NOE )=23.897     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1617.920        E(kin)=798.743       temperature=996.149    |
 | Etotal =819.177    grad(E)=68.473     E(BOND)=295.834    E(ANGL)=383.985    |
 | E(IMPR)=71.359     E(VDW )=20.160     E(CDIH)=28.390     E(NOE )=19.449     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1593.948        E(kin)=769.215       temperature=959.323    |
 | Etotal =824.732    grad(E)=69.206     E(BOND)=281.531    E(ANGL)=383.747    |
 | E(IMPR)=93.419     E(VDW )=22.334     E(CDIH)=29.017     E(NOE )=14.685     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1608.231        E(kin)=767.564       temperature=957.263    |
 | Etotal =840.667    grad(E)=68.856     E(BOND)=303.865    E(ANGL)=372.704    |
 | E(IMPR)=90.905     E(VDW )=24.621     E(CDIH)=25.542     E(NOE )=23.031     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1634.248        E(kin)=809.256       temperature=1009.260   |
 | Etotal =824.991    grad(E)=66.996     E(BOND)=301.464    E(ANGL)=379.604    |
 | E(IMPR)=81.663     E(VDW )=25.343     E(CDIH)=22.543     E(NOE )=14.375     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1603.553        E(kin)=813.953       temperature=1015.117   |
 | Etotal =789.600    grad(E)=64.795     E(BOND)=264.327    E(ANGL)=381.859    |
 | E(IMPR)=77.135     E(VDW )=27.578     E(CDIH)=28.180     E(NOE )=10.520     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1600.872        E(kin)=784.352       temperature=978.200    |
 | Etotal =816.521    grad(E)=66.831     E(BOND)=279.567    E(ANGL)=384.011    |
 | E(IMPR)=84.804     E(VDW )=29.095     E(CDIH)=24.590     E(NOE )=14.454     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1611.176        E(kin)=844.319       temperature=1052.988   |
 | Etotal =766.856    grad(E)=65.387     E(BOND)=240.362    E(ANGL)=372.763    |
 | E(IMPR)=96.195     E(VDW )=25.969     E(CDIH)=20.896     E(NOE )=10.670     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1625.593        E(kin)=774.844       temperature=966.342    |
 | Etotal =850.749    grad(E)=69.851     E(BOND)=298.608    E(ANGL)=399.120    |
 | E(IMPR)=91.946     E(VDW )=24.780     E(CDIH)=20.615     E(NOE )=15.680     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1599.561        E(kin)=820.038       temperature=1022.706   |
 | Etotal =779.523    grad(E)=66.622     E(BOND)=281.882    E(ANGL)=365.760    |
 | E(IMPR)=70.165     E(VDW )=24.111     E(CDIH)=19.962     E(NOE )=17.643     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1599.356        E(kin)=788.823       temperature=983.776    |
 | Etotal =810.533    grad(E)=68.969     E(BOND)=301.008    E(ANGL)=352.250    |
 | E(IMPR)=94.710     E(VDW )=24.493     E(CDIH)=18.975     E(NOE )=19.097     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1616.296        E(kin)=829.115       temperature=1034.026   |
 | Etotal =787.181    grad(E)=65.654     E(BOND)=254.318    E(ANGL)=387.206    |
 | E(IMPR)=79.711     E(VDW )=26.995     E(CDIH)=24.506     E(NOE )=14.446     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1625.619        E(kin)=762.238       temperature=950.621    |
 | Etotal =863.381    grad(E)=70.958     E(BOND)=326.490    E(ANGL)=388.089    |
 | E(IMPR)=76.348     E(VDW )=29.020     E(CDIH)=25.954     E(NOE )=17.481     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2836.934        E(kin)=790.202       temperature=985.496    |
 | Etotal =2046.732   grad(E)=153.241    E(BOND)=307.628    E(ANGL)=939.293    |
 | E(IMPR)=725.151    E(VDW )=27.110     E(CDIH)=31.185     E(NOE )=16.364     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1864.490        E(kin)=859.644       temperature=1072.100   |
 | Etotal =1004.846   grad(E)=104.845    E(BOND)=294.146    E(ANGL)=444.857    |
 | E(IMPR)=182.817    E(VDW )=27.852     E(CDIH)=27.655     E(NOE )=27.519     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1736.735        E(kin)=850.304       temperature=1060.452   |
 | Etotal =886.432    grad(E)=95.598     E(BOND)=234.037    E(ANGL)=436.483    |
 | E(IMPR)=143.675    E(VDW )=26.757     E(CDIH)=25.496     E(NOE )=19.984     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1721.583        E(kin)=788.985       temperature=983.978    |
 | Etotal =932.598    grad(E)=97.028     E(BOND)=293.931    E(ANGL)=401.847    |
 | E(IMPR)=161.342    E(VDW )=26.081     E(CDIH)=28.491     E(NOE )=20.908     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1737.080        E(kin)=849.323       temperature=1059.229   |
 | Etotal =887.757    grad(E)=96.684     E(BOND)=290.968    E(ANGL)=380.800    |
 | E(IMPR)=137.369    E(VDW )=21.701     E(CDIH)=25.588     E(NOE )=31.331     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1729.253        E(kin)=737.969       temperature=920.355    |
 | Etotal =991.283    grad(E)=101.481    E(BOND)=258.378    E(ANGL)=488.047    |
 | E(IMPR)=167.945    E(VDW )=19.140     E(CDIH)=29.310     E(NOE )=28.463     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1735.638        E(kin)=737.503       temperature=919.774    |
 | Etotal =998.135    grad(E)=100.202    E(BOND)=318.565    E(ANGL)=405.941    |
 | E(IMPR)=180.214    E(VDW )=20.713     E(CDIH)=35.865     E(NOE )=36.836     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1754.561        E(kin)=814.970       temperature=1016.385   |
 | Etotal =939.592    grad(E)=101.367    E(BOND)=278.559    E(ANGL)=446.116    |
 | E(IMPR)=128.843    E(VDW )=20.411     E(CDIH)=38.040     E(NOE )=27.622     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1723.946        E(kin)=807.909       temperature=1007.579   |
 | Etotal =916.038    grad(E)=96.034     E(BOND)=243.123    E(ANGL)=433.838    |
 | E(IMPR)=159.228    E(VDW )=19.252     E(CDIH)=35.703     E(NOE )=24.894     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1727.236        E(kin)=782.515       temperature=975.909    |
 | Etotal =944.721    grad(E)=99.381     E(BOND)=325.408    E(ANGL)=414.739    |
 | E(IMPR)=135.012    E(VDW )=19.430     E(CDIH)=33.466     E(NOE )=16.666     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1704.602        E(kin)=818.359       temperature=1020.612   |
 | Etotal =886.242    grad(E)=99.701     E(BOND)=261.469    E(ANGL)=408.578    |
 | E(IMPR)=139.252    E(VDW )=19.520     E(CDIH)=32.738     E(NOE )=24.686     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1721.971        E(kin)=786.603       temperature=981.008    |
 | Etotal =935.368    grad(E)=100.973    E(BOND)=302.830    E(ANGL)=411.168    |
 | E(IMPR)=146.694    E(VDW )=17.947     E(CDIH)=26.546     E(NOE )=30.183     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1717.606        E(kin)=842.981       temperature=1051.319   |
 | Etotal =874.625    grad(E)=94.730     E(BOND)=258.409    E(ANGL)=418.431    |
 | E(IMPR)=130.671    E(VDW )=18.731     E(CDIH)=24.865     E(NOE )=23.519     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1718.986        E(kin)=761.637       temperature=949.871    |
 | Etotal =957.349    grad(E)=101.513    E(BOND)=294.639    E(ANGL)=439.980    |
 | E(IMPR)=165.635    E(VDW )=19.409     E(CDIH)=21.524     E(NOE )=16.161     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1709.276        E(kin)=793.592       temperature=989.724    |
 | Etotal =915.684    grad(E)=99.811     E(BOND)=317.547    E(ANGL)=409.165    |
 | E(IMPR)=122.338    E(VDW )=19.063     E(CDIH)=21.605     E(NOE )=25.966     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1716.722        E(kin)=796.512       temperature=993.366    |
 | Etotal =920.210    grad(E)=101.009    E(BOND)=290.800    E(ANGL)=404.771    |
 | E(IMPR)=160.670    E(VDW )=18.503     E(CDIH)=27.249     E(NOE )=18.217     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1701.773        E(kin)=813.375       temperature=1014.396   |
 | Etotal =888.398    grad(E)=96.771     E(BOND)=283.465    E(ANGL)=412.416    |
 | E(IMPR)=120.703    E(VDW )=19.065     E(CDIH)=32.278     E(NOE )=20.471     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1725.084        E(kin)=781.469       temperature=974.605    |
 | Etotal =943.614    grad(E)=98.841     E(BOND)=321.162    E(ANGL)=395.419    |
 | E(IMPR)=151.368    E(VDW )=18.632     E(CDIH)=31.774     E(NOE )=25.260     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1709.087        E(kin)=731.810       temperature=912.673    |
 | Etotal =977.277    grad(E)=97.826     E(BOND)=312.155    E(ANGL)=444.332    |
 | E(IMPR)=139.005    E(VDW )=19.789     E(CDIH)=26.233     E(NOE )=35.762     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1715.372        E(kin)=766.100       temperature=955.437    |
 | Etotal =949.272    grad(E)=98.719     E(BOND)=341.576    E(ANGL)=417.327    |
 | E(IMPR)=116.576    E(VDW )=20.055     E(CDIH)=31.537     E(NOE )=22.202     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1726.904        E(kin)=793.368       temperature=989.444    |
 | Etotal =933.536    grad(E)=101.747    E(BOND)=307.672    E(ANGL)=412.969    |
 | E(IMPR)=133.888    E(VDW )=19.682     E(CDIH)=35.825     E(NOE )=23.502     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1731.951        E(kin)=787.466       temperature=982.084    |
 | Etotal =944.485    grad(E)=103.880    E(BOND)=312.289    E(ANGL)=418.847    |
 | E(IMPR)=135.116    E(VDW )=20.399     E(CDIH)=33.743     E(NOE )=24.091     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1696.901        E(kin)=800.016       temperature=997.736    |
 | Etotal =896.885    grad(E)=99.327     E(BOND)=284.656    E(ANGL)=425.976    |
 | E(IMPR)=115.192    E(VDW )=20.491     E(CDIH)=26.974     E(NOE )=23.597     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1696.950        E(kin)=808.263       temperature=1008.021   |
 | Etotal =888.687    grad(E)=96.337     E(BOND)=269.379    E(ANGL)=410.920    |
 | E(IMPR)=144.610    E(VDW )=20.012     E(CDIH)=23.874     E(NOE )=19.892     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1696.008        E(kin)=785.802       temperature=980.008    |
 | Etotal =910.206    grad(E)=99.084     E(BOND)=316.757    E(ANGL)=427.910    |
 | E(IMPR)=101.289    E(VDW )=20.703     E(CDIH)=25.667     E(NOE )=17.881     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1727.956        E(kin)=780.797       temperature=973.767    |
 | Etotal =947.159    grad(E)=104.223    E(BOND)=306.096    E(ANGL)=434.352    |
 | E(IMPR)=138.628    E(VDW )=20.761     E(CDIH)=30.215     E(NOE )=17.107     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1704.807        E(kin)=802.505       temperature=1000.840   |
 | Etotal =902.302    grad(E)=98.086     E(BOND)=323.704    E(ANGL)=387.042    |
 | E(IMPR)=120.741    E(VDW )=19.831     E(CDIH)=30.933     E(NOE )=20.051     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1678.105        E(kin)=820.870       temperature=1023.744   |
 | Etotal =857.235    grad(E)=93.245     E(BOND)=294.744    E(ANGL)=390.917    |
 | E(IMPR)=115.925    E(VDW )=16.896     E(CDIH)=26.004     E(NOE )=12.750     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1679.924        E(kin)=809.483       temperature=1009.543   |
 | Etotal =870.441    grad(E)=94.652     E(BOND)=303.749    E(ANGL)=387.132    |
 | E(IMPR)=119.230    E(VDW )=16.748     E(CDIH)=25.825     E(NOE )=17.756     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1705.821        E(kin)=777.487       temperature=969.638    |
 | Etotal =928.334    grad(E)=97.966     E(BOND)=276.727    E(ANGL)=439.980    |
 | E(IMPR)=135.657    E(VDW )=17.553     E(CDIH)=36.496     E(NOE )=21.921     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1710.542        E(kin)=780.068       temperature=972.858    |
 | Etotal =930.474    grad(E)=99.010     E(BOND)=314.181    E(ANGL)=421.334    |
 | E(IMPR)=112.288    E(VDW )=17.690     E(CDIH)=39.804     E(NOE )=25.177     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1710.906        E(kin)=746.724       temperature=931.273    |
 | Etotal =964.182    grad(E)=99.295     E(BOND)=323.724    E(ANGL)=464.815    |
 | E(IMPR)=117.792    E(VDW )=16.354     E(CDIH)=24.408     E(NOE )=17.089     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1690.183        E(kin)=813.493       temperature=1014.544   |
 | Etotal =876.690    grad(E)=94.085     E(BOND)=311.291    E(ANGL)=415.543    |
 | E(IMPR)=91.998     E(VDW )=16.048     E(CDIH)=24.940     E(NOE )=16.870     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1684.648        E(kin)=787.819       temperature=982.524    |
 | Etotal =896.830    grad(E)=97.178     E(BOND)=320.226    E(ANGL)=393.153    |
 | E(IMPR)=122.527    E(VDW )=16.836     E(CDIH)=25.808     E(NOE )=18.280     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1694.150        E(kin)=803.606       temperature=1002.212   |
 | Etotal =890.544    grad(E)=95.943     E(BOND)=319.235    E(ANGL)=380.649    |
 | E(IMPR)=121.308    E(VDW )=17.548     E(CDIH)=26.818     E(NOE )=24.986     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1709.729        E(kin)=804.305       temperature=1003.085   |
 | Etotal =905.423    grad(E)=98.754     E(BOND)=341.989    E(ANGL)=403.148    |
 | E(IMPR)=100.515    E(VDW )=17.438     E(CDIH)=28.700     E(NOE )=13.634     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1701.411        E(kin)=749.165       temperature=934.317    |
 | Etotal =952.246    grad(E)=101.469    E(BOND)=315.525    E(ANGL)=447.355    |
 | E(IMPR)=123.887    E(VDW )=16.799     E(CDIH)=26.173     E(NOE )=22.508     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1679.932        E(kin)=788.308       temperature=983.134    |
 | Etotal =891.624    grad(E)=96.926     E(BOND)=298.664    E(ANGL)=398.982    |
 | E(IMPR)=120.438    E(VDW )=16.360     E(CDIH)=26.832     E(NOE )=30.348     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1690.001        E(kin)=814.606       temperature=1015.932   |
 | Etotal =875.395    grad(E)=95.553     E(BOND)=266.143    E(ANGL)=416.753    |
 | E(IMPR)=127.437    E(VDW )=17.584     E(CDIH)=29.896     E(NOE )=17.583     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1694.480        E(kin)=816.511       temperature=1018.308   |
 | Etotal =877.969    grad(E)=97.028     E(BOND)=285.920    E(ANGL)=383.924    |
 | E(IMPR)=135.414    E(VDW )=19.496     E(CDIH)=30.175     E(NOE )=23.039     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1701.838        E(kin)=801.733       temperature=999.877    |
 | Etotal =900.106    grad(E)=95.928     E(BOND)=290.427    E(ANGL)=429.479    |
 | E(IMPR)=102.833    E(VDW )=21.122     E(CDIH)=37.906     E(NOE )=18.338     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1689.688        E(kin)=806.169       temperature=1005.409   |
 | Etotal =883.520    grad(E)=96.404     E(BOND)=316.049    E(ANGL)=402.280    |
 | E(IMPR)=99.646     E(VDW )=22.194     E(CDIH)=29.747     E(NOE )=13.603     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1683.748        E(kin)=810.904       temperature=1011.314   |
 | Etotal =872.845    grad(E)=97.135     E(BOND)=292.188    E(ANGL)=407.474    |
 | E(IMPR)=107.507    E(VDW )=24.658     E(CDIH)=27.245     E(NOE )=13.774     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1679.405        E(kin)=793.134       temperature=989.153    |
 | Etotal =886.271    grad(E)=94.648     E(BOND)=272.203    E(ANGL)=436.985    |
 | E(IMPR)=113.415    E(VDW )=26.546     E(CDIH)=22.438     E(NOE )=14.684     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1732.879        E(kin)=751.113       temperature=936.747    |
 | Etotal =981.766    grad(E)=104.610    E(BOND)=312.059    E(ANGL)=468.705    |
 | E(IMPR)=132.556    E(VDW )=27.655     E(CDIH)=21.139     E(NOE )=19.652     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1698.902        E(kin)=815.834       temperature=1017.463   |
 | Etotal =883.068    grad(E)=98.389     E(BOND)=318.211    E(ANGL)=366.595    |
 | E(IMPR)=122.671    E(VDW )=26.614     E(CDIH)=21.672     E(NOE )=27.305     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1715.440        E(kin)=802.743       temperature=1001.137   |
 | Etotal =912.697    grad(E)=103.749    E(BOND)=303.509    E(ANGL)=391.182    |
 | E(IMPR)=159.003    E(VDW )=26.165     E(CDIH)=16.310     E(NOE )=16.528     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1702.635        E(kin)=809.367       temperature=1009.397   |
 | Etotal =893.269    grad(E)=101.979    E(BOND)=270.263    E(ANGL)=410.146    |
 | E(IMPR)=142.715    E(VDW )=22.935     E(CDIH)=14.520     E(NOE )=32.691     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1690.334        E(kin)=815.295       temperature=1016.791   |
 | Etotal =875.039    grad(E)=101.390    E(BOND)=294.180    E(ANGL)=389.550    |
 | E(IMPR)=126.291    E(VDW )=21.181     E(CDIH)=14.301     E(NOE )=29.535     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1685.930        E(kin)=790.937       temperature=986.412    |
 | Etotal =894.994    grad(E)=97.212     E(BOND)=281.308    E(ANGL)=402.967    |
 | E(IMPR)=154.802    E(VDW )=18.548     E(CDIH)=20.412     E(NOE )=16.957     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1701.680        E(kin)=818.822       temperature=1021.190   |
 | Etotal =882.858    grad(E)=101.571    E(BOND)=229.343    E(ANGL)=467.820    |
 | E(IMPR)=134.321    E(VDW )=16.898     E(CDIH)=19.729     E(NOE )=14.748     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1698.239        E(kin)=814.356       temperature=1015.620   |
 | Etotal =883.882    grad(E)=102.446    E(BOND)=279.385    E(ANGL)=393.958    |
 | E(IMPR)=147.741    E(VDW )=16.646     E(CDIH)=20.357     E(NOE )=25.795     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1707.726        E(kin)=779.712       temperature=972.414    |
 | Etotal =928.014    grad(E)=104.308    E(BOND)=295.694    E(ANGL)=413.346    |
 | E(IMPR)=158.311    E(VDW )=14.808     E(CDIH)=22.216     E(NOE )=23.639     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1734.115        E(kin)=762.398       temperature=950.821    |
 | Etotal =971.717    grad(E)=107.449    E(BOND)=315.898    E(ANGL)=418.591    |
 | E(IMPR)=159.201    E(VDW )=13.651     E(CDIH)=22.766     E(NOE )=41.609     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1717.740        E(kin)=794.378       temperature=990.704    |
 | Etotal =923.362    grad(E)=99.152     E(BOND)=273.603    E(ANGL)=438.213    |
 | E(IMPR)=148.505    E(VDW )=14.586     E(CDIH)=25.012     E(NOE )=23.443     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1725.793        E(kin)=791.128       temperature=986.651    |
 | Etotal =934.665    grad(E)=102.588    E(BOND)=274.405    E(ANGL)=454.160    |
 | E(IMPR)=132.024    E(VDW )=14.975     E(CDIH)=29.682     E(NOE )=29.419     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1709.442        E(kin)=802.358       temperature=1000.657   |
 | Etotal =907.083    grad(E)=100.717    E(BOND)=265.332    E(ANGL)=429.326    |
 | E(IMPR)=146.386    E(VDW )=13.884     E(CDIH)=19.674     E(NOE )=32.482     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1676.444        E(kin)=802.432       temperature=1000.749   |
 | Etotal =874.012    grad(E)=96.589     E(BOND)=281.003    E(ANGL)=414.019    |
 | E(IMPR)=118.039    E(VDW )=15.195     E(CDIH)=23.442     E(NOE )=22.313     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1691.873        E(kin)=791.099       temperature=986.615    |
 | Etotal =900.774    grad(E)=99.991     E(BOND)=318.284    E(ANGL)=386.513    |
 | E(IMPR)=129.170    E(VDW )=16.127     E(CDIH)=19.980     E(NOE )=30.699     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1670.361        E(kin)=815.895       temperature=1017.539   |
 | Etotal =854.466    grad(E)=95.716     E(BOND)=309.886    E(ANGL)=384.069    |
 | E(IMPR)=101.495    E(VDW )=18.057     E(CDIH)=16.067     E(NOE )=24.892     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1688.989        E(kin)=805.964       temperature=1005.153   |
 | Etotal =883.025    grad(E)=98.153     E(BOND)=267.375    E(ANGL)=425.751    |
 | E(IMPR)=126.158    E(VDW )=19.754     E(CDIH)=18.765     E(NOE )=25.223     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1703.590        E(kin)=811.269       temperature=1011.769   |
 | Etotal =892.322    grad(E)=98.068     E(BOND)=295.574    E(ANGL)=396.094    |
 | E(IMPR)=131.521    E(VDW )=21.103     E(CDIH)=14.129     E(NOE )=33.900     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1686.540        E(kin)=838.760       temperature=1046.055   |
 | Etotal =847.780    grad(E)=97.489     E(BOND)=282.066    E(ANGL)=372.492    |
 | E(IMPR)=129.883    E(VDW )=19.166     E(CDIH)=15.327     E(NOE )=28.846     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1700.599        E(kin)=797.742       temperature=994.900    |
 | Etotal =902.856    grad(E)=100.012    E(BOND)=280.772    E(ANGL)=437.669    |
 | E(IMPR)=128.331    E(VDW )=19.179     E(CDIH)=19.246     E(NOE )=17.659     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1702.478        E(kin)=804.684       temperature=1003.557   |
 | Etotal =897.794    grad(E)=101.364    E(BOND)=268.421    E(ANGL)=434.115    |
 | E(IMPR)=130.740    E(VDW )=20.417     E(CDIH)=25.272     E(NOE )=18.829     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1694.230        E(kin)=781.995       temperature=975.260    |
 | Etotal =912.235    grad(E)=99.966     E(BOND)=302.727    E(ANGL)=421.539    |
 | E(IMPR)=123.911    E(VDW )=21.098     E(CDIH)=22.068     E(NOE )=20.893     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1689.442        E(kin)=861.483       temperature=1074.394   |
 | Etotal =827.959    grad(E)=100.100    E(BOND)=284.246    E(ANGL)=375.762    |
 | E(IMPR)=112.326    E(VDW )=21.353     E(CDIH)=20.564     E(NOE )=13.709     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1696.489        E(kin)=799.325       temperature=996.874    |
 | Etotal =897.164    grad(E)=101.258    E(BOND)=281.327    E(ANGL)=410.356    |
 | E(IMPR)=141.128    E(VDW )=20.676     E(CDIH)=23.794     E(NOE )=19.883     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1691.402        E(kin)=820.995       temperature=1023.899   |
 | Etotal =870.407    grad(E)=98.078     E(BOND)=284.273    E(ANGL)=418.530    |
 | E(IMPR)=117.627    E(VDW )=19.756     E(CDIH)=25.379     E(NOE )=4.841      |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1683.267        E(kin)=840.471       temperature=1048.188   |
 | Etotal =842.797    grad(E)=96.950     E(BOND)=272.329    E(ANGL)=398.228    |
 | E(IMPR)=120.764    E(VDW )=17.465     E(CDIH)=17.110     E(NOE )=16.900     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1676.055        E(kin)=781.063       temperature=974.099    |
 | Etotal =894.992    grad(E)=102.167    E(BOND)=279.546    E(ANGL)=415.787    |
 | E(IMPR)=142.594    E(VDW )=16.003     E(CDIH)=18.002     E(NOE )=23.060     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1704.307        E(kin)=798.147       temperature=995.404    |
 | Etotal =906.160    grad(E)=101.436    E(BOND)=330.511    E(ANGL)=389.419    |
 | E(IMPR)=122.821    E(VDW )=16.406     E(CDIH)=32.569     E(NOE )=14.434     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1666.899        E(kin)=842.041       temperature=1050.146   |
 | Etotal =824.858    grad(E)=94.554     E(BOND)=245.131    E(ANGL)=411.214    |
 | E(IMPR)=114.527    E(VDW )=15.694     E(CDIH)=28.096     E(NOE )=10.196     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1680.801        E(kin)=836.525       temperature=1043.267   |
 | Etotal =844.276    grad(E)=97.055     E(BOND)=275.020    E(ANGL)=391.722    |
 | E(IMPR)=115.060    E(VDW )=14.623     E(CDIH)=24.942     E(NOE )=22.909     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1698.738        E(kin)=784.649       temperature=978.571    |
 | Etotal =914.089    grad(E)=103.549    E(BOND)=333.418    E(ANGL)=409.525    |
 | E(IMPR)=109.052    E(VDW )=14.477     E(CDIH)=21.453     E(NOE )=26.162     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1699.256        E(kin)=827.496       temperature=1032.007   |
 | Etotal =871.760    grad(E)=100.456    E(BOND)=291.258    E(ANGL)=414.201    |
 | E(IMPR)=100.232    E(VDW )=14.871     E(CDIH)=9.547      E(NOE )=41.651     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1735.589        E(kin)=744.329       temperature=928.286    |
 | Etotal =991.260    grad(E)=110.269    E(BOND)=320.510    E(ANGL)=471.006    |
 | E(IMPR)=134.873    E(VDW )=14.166     E(CDIH)=12.425     E(NOE )=38.281     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1721.634        E(kin)=798.329       temperature=995.631    |
 | Etotal =923.306    grad(E)=108.954    E(BOND)=311.019    E(ANGL)=435.862    |
 | E(IMPR)=115.464    E(VDW )=13.316     E(CDIH)=16.638     E(NOE )=31.006     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1727.067        E(kin)=759.740       temperature=947.505    |
 | Etotal =967.327    grad(E)=111.129    E(BOND)=315.297    E(ANGL)=465.023    |
 | E(IMPR)=125.963    E(VDW )=14.387     E(CDIH)=18.565     E(NOE )=28.093     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1736.614        E(kin)=772.784       temperature=963.773    |
 | Etotal =963.830    grad(E)=109.916    E(BOND)=309.623    E(ANGL)=464.514    |
 | E(IMPR)=133.347    E(VDW )=13.722     E(CDIH)=23.846     E(NOE )=18.776     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1704.265        E(kin)=834.997       temperature=1041.362   |
 | Etotal =869.268    grad(E)=106.856    E(BOND)=223.209    E(ANGL)=434.588    |
 | E(IMPR)=153.825    E(VDW )=12.975     E(CDIH)=20.385     E(NOE )=24.287     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1698.428        E(kin)=788.131       temperature=982.913    |
 | Etotal =910.297    grad(E)=106.120    E(BOND)=311.662    E(ANGL)=397.022    |
 | E(IMPR)=143.421    E(VDW )=13.204     E(CDIH)=18.178     E(NOE )=26.810     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1692.564        E(kin)=774.520       temperature=965.939    |
 | Etotal =918.044    grad(E)=105.697    E(BOND)=287.734    E(ANGL)=417.251    |
 | E(IMPR)=158.354    E(VDW )=14.665     E(CDIH)=17.140     E(NOE )=22.899     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1702.090        E(kin)=783.668       temperature=977.348    |
 | Etotal =918.421    grad(E)=106.024    E(BOND)=258.879    E(ANGL)=444.194    |
 | E(IMPR)=161.848    E(VDW )=15.005     E(CDIH)=15.810     E(NOE )=22.685     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1716.925        E(kin)=722.112       temperature=900.579    |
 | Etotal =994.812    grad(E)=106.252    E(BOND)=327.671    E(ANGL)=454.102    |
 | E(IMPR)=154.373    E(VDW )=15.604     E(CDIH)=18.732     E(NOE )=24.329     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1743.330        E(kin)=777.698       temperature=969.902    |
 | Etotal =965.632    grad(E)=103.833    E(BOND)=333.260    E(ANGL)=437.484    |
 | E(IMPR)=125.372    E(VDW )=15.505     E(CDIH)=27.590     E(NOE )=26.420     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1758.871        E(kin)=804.922       temperature=1003.854   |
 | Etotal =953.949    grad(E)=109.944    E(BOND)=299.004    E(ANGL)=448.308    |
 | E(IMPR)=144.433    E(VDW )=16.291     E(CDIH)=21.898     E(NOE )=24.015     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1721.427        E(kin)=794.065       temperature=990.314    |
 | Etotal =927.363    grad(E)=103.416    E(BOND)=323.741    E(ANGL)=412.632    |
 | E(IMPR)=133.132    E(VDW )=17.367     E(CDIH)=18.918     E(NOE )=21.572     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1694.701        E(kin)=855.329       temperature=1066.719   |
 | Etotal =839.372    grad(E)=95.446     E(BOND)=287.419    E(ANGL)=391.368    |
 | E(IMPR)=104.881    E(VDW )=18.850     E(CDIH)=14.001     E(NOE )=22.853     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1709.380        E(kin)=820.745       temperature=1023.588   |
 | Etotal =888.635    grad(E)=101.891    E(BOND)=278.116    E(ANGL)=435.466    |
 | E(IMPR)=124.756    E(VDW )=19.338     E(CDIH)=15.144     E(NOE )=15.814     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1722.698        E(kin)=796.073       temperature=992.818    |
 | Etotal =926.625    grad(E)=104.508    E(BOND)=298.101    E(ANGL)=426.624    |
 | E(IMPR)=133.367    E(VDW )=18.846     E(CDIH)=28.093     E(NOE )=21.594     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1719.559        E(kin)=806.188       temperature=1005.433   |
 | Etotal =913.372    grad(E)=102.135    E(BOND)=312.553    E(ANGL)=419.410    |
 | E(IMPR)=123.355    E(VDW )=18.936     E(CDIH)=22.165     E(NOE )=16.952     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1730.001        E(kin)=789.096       temperature=984.117    |
 | Etotal =940.905    grad(E)=104.925    E(BOND)=298.414    E(ANGL)=431.303    |
 | E(IMPR)=140.401    E(VDW )=18.804     E(CDIH)=29.155     E(NOE )=22.827     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1711.770        E(kin)=820.970       temperature=1023.869   |
 | Etotal =890.800    grad(E)=98.619     E(BOND)=278.895    E(ANGL)=437.303    |
 | E(IMPR)=115.031    E(VDW )=17.657     E(CDIH)=31.015     E(NOE )=10.899     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1717.478        E(kin)=776.121       temperature=967.935    |
 | Etotal =941.357    grad(E)=102.815    E(BOND)=356.250    E(ANGL)=419.009    |
 | E(IMPR)=106.094    E(VDW )=18.249     E(CDIH)=24.890     E(NOE )=16.866     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1727.197        E(kin)=809.890       temperature=1010.050   |
 | Etotal =917.307    grad(E)=104.255    E(BOND)=298.649    E(ANGL)=416.540    |
 | E(IMPR)=129.319    E(VDW )=17.907     E(CDIH)=21.657     E(NOE )=33.236     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1719.256        E(kin)=797.988       temperature=995.206    |
 | Etotal =921.269    grad(E)=105.076    E(BOND)=301.702    E(ANGL)=411.940    |
 | E(IMPR)=146.617    E(VDW )=17.092     E(CDIH)=13.958     E(NOE )=29.960     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1724.181        E(kin)=792.977       temperature=988.957    |
 | Etotal =931.204    grad(E)=103.331    E(BOND)=285.535    E(ANGL)=426.953    |
 | E(IMPR)=154.579    E(VDW )=16.482     E(CDIH)=19.772     E(NOE )=27.883     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1748.810        E(kin)=805.514       temperature=1004.592   |
 | Etotal =943.296    grad(E)=106.061    E(BOND)=278.008    E(ANGL)=456.884    |
 | E(IMPR)=135.218    E(VDW )=17.251     E(CDIH)=26.037     E(NOE )=29.897     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1727.254        E(kin)=802.440       temperature=1000.758   |
 | Etotal =924.815    grad(E)=102.896    E(BOND)=302.094    E(ANGL)=406.149    |
 | E(IMPR)=147.476    E(VDW )=16.798     E(CDIH)=27.434     E(NOE )=24.863     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1733.067        E(kin)=817.717       temperature=1019.812   |
 | Etotal =915.350    grad(E)=103.626    E(BOND)=321.009    E(ANGL)=419.810    |
 | E(IMPR)=107.559    E(VDW )=16.806     E(CDIH)=25.322     E(NOE )=24.844     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1716.849        E(kin)=821.878       temperature=1025.000   |
 | Etotal =894.971    grad(E)=100.125    E(BOND)=286.154    E(ANGL)=415.831    |
 | E(IMPR)=124.271    E(VDW )=16.846     E(CDIH)=28.970     E(NOE )=22.899     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1725.353        E(kin)=819.263       temperature=1021.739   |
 | Etotal =906.090    grad(E)=102.032    E(BOND)=318.023    E(ANGL)=396.480    |
 | E(IMPR)=122.395    E(VDW )=16.704     E(CDIH)=27.337     E(NOE )=25.151     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1699.075        E(kin)=762.862       temperature=951.400    |
 | Etotal =936.213    grad(E)=103.243    E(BOND)=339.067    E(ANGL)=416.572    |
 | E(IMPR)=116.807    E(VDW )=17.207     E(CDIH)=20.994     E(NOE )=25.566     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1684.627        E(kin)=804.982       temperature=1003.929   |
 | Etotal =879.646    grad(E)=99.153     E(BOND)=269.199    E(ANGL)=437.925    |
 | E(IMPR)=123.553    E(VDW )=16.894     E(CDIH)=16.593     E(NOE )=15.482     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1689.415        E(kin)=826.541       temperature=1030.816   |
 | Etotal =862.875    grad(E)=96.110     E(BOND)=291.389    E(ANGL)=419.722    |
 | E(IMPR)=98.203     E(VDW )=16.088     E(CDIH)=16.402     E(NOE )=21.072     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1697.316        E(kin)=827.058       temperature=1031.462   |
 | Etotal =870.258    grad(E)=99.675     E(BOND)=273.215    E(ANGL)=424.692    |
 | E(IMPR)=104.449    E(VDW )=15.979     E(CDIH)=16.668     E(NOE )=35.256     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1690.783        E(kin)=778.586       temperature=971.010    |
 | Etotal =912.197    grad(E)=102.686    E(BOND)=315.485    E(ANGL)=402.484    |
 | E(IMPR)=134.534    E(VDW )=14.412     E(CDIH)=13.997     E(NOE )=31.285     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1706.006        E(kin)=806.541       temperature=1005.873   |
 | Etotal =899.466    grad(E)=104.939    E(BOND)=286.050    E(ANGL)=420.192    |
 | E(IMPR)=134.024    E(VDW )=13.518     E(CDIH)=16.854     E(NOE )=28.829     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1696.445        E(kin)=799.536       temperature=997.137    |
 | Etotal =896.910    grad(E)=104.768    E(BOND)=301.234    E(ANGL)=426.996    |
 | E(IMPR)=115.748    E(VDW )=13.025     E(CDIH)=20.701     E(NOE )=19.207     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1726.229        E(kin)=759.650       temperature=947.394    |
 | Etotal =966.579    grad(E)=105.874    E(BOND)=319.061    E(ANGL)=441.160    |
 | E(IMPR)=123.979    E(VDW )=14.034     E(CDIH)=29.569     E(NOE )=38.775     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1736.976        E(kin)=782.778       temperature=976.238    |
 | Etotal =954.198    grad(E)=108.874    E(BOND)=334.173    E(ANGL)=420.399    |
 | E(IMPR)=146.060    E(VDW )=15.126     E(CDIH)=25.175     E(NOE )=13.264     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1720.720        E(kin)=775.887       temperature=967.643    |
 | Etotal =944.834    grad(E)=112.932    E(BOND)=283.226    E(ANGL)=428.943    |
 | E(IMPR)=168.451    E(VDW )=18.779     E(CDIH)=34.563     E(NOE )=10.872     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1715.481        E(kin)=793.307       temperature=989.368    |
 | Etotal =922.175    grad(E)=106.701    E(BOND)=306.297    E(ANGL)=409.704    |
 | E(IMPR)=131.890    E(VDW )=18.560     E(CDIH)=33.362     E(NOE )=22.361     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1709.434        E(kin)=835.781       temperature=1042.339   |
 | Etotal =873.653    grad(E)=101.136    E(BOND)=301.965    E(ANGL)=392.929    |
 | E(IMPR)=119.525    E(VDW )=20.304     E(CDIH)=21.876     E(NOE )=17.054     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1675.580        E(kin)=779.093       temperature=971.642    |
 | Etotal =896.487    grad(E)=96.608     E(BOND)=276.355    E(ANGL)=462.833    |
 | E(IMPR)=98.923     E(VDW )=18.435     E(CDIH)=25.774     E(NOE )=14.167     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1698.882        E(kin)=776.649       temperature=968.594    |
 | Etotal =922.233    grad(E)=103.670    E(BOND)=333.580    E(ANGL)=399.865    |
 | E(IMPR)=118.571    E(VDW )=18.216     E(CDIH)=26.706     E(NOE )=25.294     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1695.678        E(kin)=833.811       temperature=1039.883   |
 | Etotal =861.867    grad(E)=100.866    E(BOND)=280.681    E(ANGL)=405.370    |
 | E(IMPR)=112.607    E(VDW )=18.186     E(CDIH)=25.409     E(NOE )=19.614     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1702.047        E(kin)=744.089       temperature=927.986    |
 | Etotal =957.959    grad(E)=104.659    E(BOND)=343.453    E(ANGL)=423.971    |
 | E(IMPR)=128.138    E(VDW )=17.769     E(CDIH)=25.263     E(NOE )=19.365     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1704.594        E(kin)=771.263       temperature=961.877    |
 | Etotal =933.331    grad(E)=100.264    E(BOND)=307.525    E(ANGL)=440.688    |
 | E(IMPR)=113.257    E(VDW )=16.077     E(CDIH)=30.078     E(NOE )=25.706     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1705.922        E(kin)=820.386       temperature=1023.140   |
 | Etotal =885.536    grad(E)=101.089    E(BOND)=277.422    E(ANGL)=392.646    |
 | E(IMPR)=143.130    E(VDW )=18.380     E(CDIH)=32.801     E(NOE )=21.157     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1724.600        E(kin)=793.116       temperature=989.130    |
 | Etotal =931.484    grad(E)=102.643    E(BOND)=309.514    E(ANGL)=420.506    |
 | E(IMPR)=121.112    E(VDW )=22.534     E(CDIH)=26.541     E(NOE )=31.278     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1713.116        E(kin)=788.571       temperature=983.462    |
 | Etotal =924.545    grad(E)=105.236    E(BOND)=292.141    E(ANGL)=450.395    |
 | E(IMPR)=120.296    E(VDW )=24.882     E(CDIH)=21.365     E(NOE )=15.467     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1728.960        E(kin)=765.473       temperature=954.655    |
 | Etotal =963.488    grad(E)=106.169    E(BOND)=327.950    E(ANGL)=427.714    |
 | E(IMPR)=135.563    E(VDW )=24.917     E(CDIH)=25.742     E(NOE )=21.601     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1717.798        E(kin)=766.129       temperature=955.473    |
 | Etotal =951.670    grad(E)=103.927    E(BOND)=356.057    E(ANGL)=412.952    |
 | E(IMPR)=103.467    E(VDW )=25.712     E(CDIH)=23.841     E(NOE )=29.640     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1720.954        E(kin)=799.965       temperature=997.673    |
 | Etotal =920.988    grad(E)=103.876    E(BOND)=331.261    E(ANGL)=405.088    |
 | E(IMPR)=112.599    E(VDW )=24.015     E(CDIH)=25.886     E(NOE )=22.139     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1702.339        E(kin)=861.652       temperature=1074.605   |
 | Etotal =840.686    grad(E)=96.056     E(BOND)=286.614    E(ANGL)=396.750    |
 | E(IMPR)=90.471     E(VDW )=21.823     E(CDIH)=21.199     E(NOE )=23.829     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1703.237        E(kin)=821.068       temperature=1023.991   |
 | Etotal =882.169    grad(E)=99.627     E(BOND)=315.337    E(ANGL)=429.779    |
 | E(IMPR)=77.409     E(VDW )=20.127     E(CDIH)=17.431     E(NOE )=22.086     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1715.966        E(kin)=759.378       temperature=947.054    |
 | Etotal =956.588    grad(E)=106.130    E(BOND)=313.727    E(ANGL)=448.057    |
 | E(IMPR)=132.781    E(VDW )=19.858     E(CDIH)=19.312     E(NOE )=22.855     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1699.202        E(kin)=793.151       temperature=989.175    |
 | Etotal =906.050    grad(E)=103.307    E(BOND)=329.050    E(ANGL)=426.907    |
 | E(IMPR)=93.960     E(VDW )=20.203     E(CDIH)=19.721     E(NOE )=16.209     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1715.247        E(kin)=821.733       temperature=1024.820   |
 | Etotal =893.513    grad(E)=101.947    E(BOND)=271.901    E(ANGL)=457.973    |
 | E(IMPR)=110.400    E(VDW )=20.466     E(CDIH)=21.338     E(NOE )=11.436     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1739.805        E(kin)=784.919       temperature=978.908    |
 | Etotal =954.886    grad(E)=110.529    E(BOND)=320.236    E(ANGL)=422.698    |
 | E(IMPR)=133.102    E(VDW )=21.644     E(CDIH)=24.511     E(NOE )=32.695     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1719.670        E(kin)=782.597       temperature=976.011    |
 | Etotal =937.073    grad(E)=112.511    E(BOND)=311.298    E(ANGL)=422.502    |
 | E(IMPR)=134.436    E(VDW )=22.730     E(CDIH)=20.631     E(NOE )=25.477     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1699.266        E(kin)=804.864       temperature=1003.781   |
 | Etotal =894.402    grad(E)=102.248    E(BOND)=291.359    E(ANGL)=417.353    |
 | E(IMPR)=118.884    E(VDW )=24.013     E(CDIH)=21.299     E(NOE )=21.494     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2426.307        E(kin)=832.317       temperature=1038.020   |
 | Etotal =1593.990   grad(E)=110.117    E(BOND)=274.652    E(ANGL)=441.574    |
 | E(IMPR)=90.684     E(VDW )=19.869     E(CDIH)=743.874    E(NOE )=23.337     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1557.411        E(kin)=757.007       temperature=944.097    |
 | Etotal =800.404    grad(E)=82.185     E(BOND)=225.440    E(ANGL)=369.840    |
 | E(IMPR)=82.572     E(VDW )=11.606     E(CDIH)=24.314     E(NOE )=86.632     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993787     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1561.374        E(kin)=757.007       temperature=944.097    |
 | Etotal =804.367    grad(E)=82.187     E(BOND)=225.440    E(ANGL)=369.840    |
 | E(IMPR)=82.572     E(VDW )=15.569     E(CDIH)=24.314     E(NOE )=86.632     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1509.220        E(kin)=735.126       temperature=916.809    |
 | Etotal =774.094    grad(E)=83.332     E(BOND)=214.448    E(ANGL)=362.218    |
 | E(IMPR)=92.852     E(VDW )=13.868     E(CDIH)=34.296     E(NOE )=56.413     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01868     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1513.741        E(kin)=735.126       temperature=916.809    |
 | Etotal =778.615    grad(E)=83.334     E(BOND)=214.448    E(ANGL)=362.218    |
 | E(IMPR)=92.852     E(VDW )=18.389     E(CDIH)=34.296     E(NOE )=56.413     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1482.138        E(kin)=674.295       temperature=840.944    |
 | Etotal =807.843    grad(E)=83.451     E(BOND)=270.104    E(ANGL)=304.565    |
 | E(IMPR)=102.846    E(VDW )=19.913     E(CDIH)=31.567     E(NOE )=78.847     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989346     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1488.941        E(kin)=674.295       temperature=840.944    |
 | Etotal =814.645    grad(E)=83.455     E(BOND)=270.104    E(ANGL)=304.565    |
 | E(IMPR)=102.846    E(VDW )=26.716     E(CDIH)=31.567     E(NOE )=78.847     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1380.061        E(kin)=677.447       temperature=844.875    |
 | Etotal =702.613    grad(E)=78.494     E(BOND)=170.714    E(ANGL)=341.942    |
 | E(IMPR)=82.434     E(VDW )=19.052     E(CDIH)=10.173     E(NOE )=78.299     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05609     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1386.220        E(kin)=677.447       temperature=844.875    |
 | Etotal =708.773    grad(E)=78.494     E(BOND)=170.714    E(ANGL)=341.942    |
 | E(IMPR)=82.434     E(VDW )=25.211     E(CDIH)=10.173     E(NOE )=78.299     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1296.010        E(kin)=567.050       temperature=707.193    |
 | Etotal =728.960    grad(E)=81.882     E(BOND)=206.441    E(ANGL)=321.714    |
 | E(IMPR)=91.259     E(VDW )=22.101     E(CDIH)=19.709     E(NOE )=67.736     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.942924     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1302.973        E(kin)=567.050       temperature=707.193    |
 | Etotal =735.924    grad(E)=81.883     E(BOND)=206.441    E(ANGL)=321.714    |
 | E(IMPR)=91.259     E(VDW )=29.065     E(CDIH)=19.709     E(NOE )=67.736     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1229.189        E(kin)=545.504       temperature=680.323    |
 | Etotal =683.685    grad(E)=77.407     E(BOND)=189.034    E(ANGL)=279.536    |
 | E(IMPR)=91.182     E(VDW )=28.955     E(CDIH)=15.643     E(NOE )=79.334     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.971890     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1238.155        E(kin)=545.504       temperature=680.323    |
 | Etotal =692.650    grad(E)=77.414     E(BOND)=189.034    E(ANGL)=279.536    |
 | E(IMPR)=91.182     E(VDW )=37.921     E(CDIH)=15.643     E(NOE )=79.334     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1153.719        E(kin)=516.618       temperature=644.298    |
 | Etotal =637.100    grad(E)=74.121     E(BOND)=182.386    E(ANGL)=271.517    |
 | E(IMPR)=69.269     E(VDW )=28.603     E(CDIH)=17.088     E(NOE )=68.237     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991227     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1161.969        E(kin)=516.618       temperature=644.298    |
 | Etotal =645.351    grad(E)=74.129     E(BOND)=182.386    E(ANGL)=271.517    |
 | E(IMPR)=69.269     E(VDW )=36.853     E(CDIH)=17.088     E(NOE )=68.237     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1094.658        E(kin)=498.181       temperature=621.304    |
 | Etotal =596.477    grad(E)=77.237     E(BOND)=163.691    E(ANGL)=242.506    |
 | E(IMPR)=77.062     E(VDW )=25.273     E(CDIH)=23.032     E(NOE )=64.913     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03551     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1101.007        E(kin)=498.181       temperature=621.304    |
 | Etotal =602.826    grad(E)=77.249     E(BOND)=163.691    E(ANGL)=242.506    |
 | E(IMPR)=77.062     E(VDW )=31.623     E(CDIH)=23.032     E(NOE )=64.913     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1007.582        E(kin)=444.830       temperature=554.767    |
 | Etotal =562.752    grad(E)=75.605     E(BOND)=167.719    E(ANGL)=241.611    |
 | E(IMPR)=51.694     E(VDW )=25.924     E(CDIH)=25.262     E(NOE )=50.541     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00867     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1013.986        E(kin)=444.830       temperature=554.767    |
 | Etotal =569.157    grad(E)=75.619     E(BOND)=167.719    E(ANGL)=241.611    |
 | E(IMPR)=51.694     E(VDW )=32.329     E(CDIH)=25.262     E(NOE )=50.541     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=926.659         E(kin)=383.995       temperature=478.897    |
 | Etotal =542.664    grad(E)=76.841     E(BOND)=156.274    E(ANGL)=231.714    |
 | E(IMPR)=56.341     E(VDW )=21.789     E(CDIH)=16.301     E(NOE )=60.245     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.957795     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=931.155         E(kin)=383.995       temperature=478.897    |
 | Etotal =547.160    grad(E)=76.848     E(BOND)=156.274    E(ANGL)=231.714    |
 | E(IMPR)=56.341     E(VDW )=26.286     E(CDIH)=16.301     E(NOE )=60.245     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=872.940         E(kin)=372.506       temperature=464.569    |
 | Etotal =500.434    grad(E)=70.155     E(BOND)=142.962    E(ANGL)=189.605    |
 | E(IMPR)=59.632     E(VDW )=26.697     E(CDIH)=16.785     E(NOE )=64.753     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03238     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=877.597         E(kin)=372.506       temperature=464.569    |
 | Etotal =505.091    grad(E)=70.169     E(BOND)=142.962    E(ANGL)=189.605    |
 | E(IMPR)=59.632     E(VDW )=31.353     E(CDIH)=16.785     E(NOE )=64.753     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=766.947         E(kin)=327.524       temperature=408.470    |
 | Etotal =439.423    grad(E)=62.671     E(BOND)=124.904    E(ANGL)=164.619    |
 | E(IMPR)=48.952     E(VDW )=19.714     E(CDIH)=13.613     E(NOE )=67.622     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02117     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=769.010         E(kin)=327.524       temperature=408.470    |
 | Etotal =441.487    grad(E)=62.687     E(BOND)=124.904    E(ANGL)=164.619    |
 | E(IMPR)=48.952     E(VDW )=21.777     E(CDIH)=13.613     E(NOE )=67.622     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=681.334         E(kin)=282.496       temperature=352.313    |
 | Etotal =398.838    grad(E)=60.015     E(BOND)=103.727    E(ANGL)=158.427    |
 | E(IMPR)=41.065     E(VDW )=25.849     E(CDIH)=20.535     E(NOE )=49.234     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00661     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=683.962         E(kin)=282.496       temperature=352.313    |
 | Etotal =401.467    grad(E)=60.033     E(BOND)=103.727    E(ANGL)=158.427    |
 | E(IMPR)=41.065     E(VDW )=28.477     E(CDIH)=20.535     E(NOE )=49.234     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=608.852         E(kin)=266.091       temperature=331.854    |
 | Etotal =342.761    grad(E)=54.352     E(BOND)=97.088     E(ANGL)=126.322    |
 | E(IMPR)=34.470     E(VDW )=18.848     E(CDIH)=9.837      E(NOE )=56.197     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.10618     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=610.181         E(kin)=266.091       temperature=331.854    |
 | Etotal =344.090    grad(E)=54.374     E(BOND)=97.088     E(ANGL)=126.322    |
 | E(IMPR)=34.470     E(VDW )=20.176     E(CDIH)=9.837      E(NOE )=56.197     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=511.989         E(kin)=205.270       temperature=256.001    |
 | Etotal =306.719    grad(E)=53.121     E(BOND)=59.216     E(ANGL)=123.066    |
 | E(IMPR)=34.925     E(VDW )=10.842     E(CDIH)=13.921     E(NOE )=64.750     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02400     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=511.663         E(kin)=205.270       temperature=256.001    |
 | Etotal =306.393    grad(E)=53.130     E(BOND)=59.216     E(ANGL)=123.066    |
 | E(IMPR)=34.925     E(VDW )=10.515     E(CDIH)=13.921     E(NOE )=64.750     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=433.603         E(kin)=166.440       temperature=207.575    |
 | Etotal =267.163    grad(E)=47.123     E(BOND)=56.766     E(ANGL)=97.354     |
 | E(IMPR)=32.652     E(VDW )=9.605      E(CDIH)=10.302     E(NOE )=60.485     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03787     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=433.693         E(kin)=166.440       temperature=207.575    |
 | Etotal =267.253    grad(E)=47.130     E(BOND)=56.766     E(ANGL)=97.354     |
 | E(IMPR)=32.652     E(VDW )=9.694      E(CDIH)=10.302     E(NOE )=60.485     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=344.851         E(kin)=119.485       temperature=149.015    |
 | Etotal =225.366    grad(E)=41.131     E(BOND)=51.779     E(ANGL)=73.918     |
 | E(IMPR)=18.155     E(VDW )=10.801     E(CDIH)=8.573      E(NOE )=62.140     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993434     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=344.924         E(kin)=119.485       temperature=149.015    |
 | Etotal =225.439    grad(E)=41.097     E(BOND)=51.779     E(ANGL)=73.918     |
 | E(IMPR)=18.155     E(VDW )=10.875     E(CDIH)=8.573      E(NOE )=62.140     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=263.093         E(kin)=80.274        temperature=100.114    |
 | Etotal =182.819    grad(E)=35.244     E(BOND)=34.918     E(ANGL)=59.150     |
 | E(IMPR)=11.748     E(VDW )=5.285      E(CDIH)=14.245     E(NOE )=57.473     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00114     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =128.952    grad(E)=3.003      E(BOND)=5.424      E(ANGL)=21.480     |
 | E(IMPR)=4.268      E(VDW )=30.353     E(CDIH)=11.959     E(NOE )=55.470     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.653    grad(E)=2.657      E(BOND)=4.544      E(ANGL)=21.522     |
 | E(IMPR)=3.462      E(VDW )=25.416     E(CDIH)=10.971     E(NOE )=57.738     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.440    grad(E)=1.493      E(BOND)=4.298      E(ANGL)=21.501     |
 | E(IMPR)=3.390      E(VDW )=23.152     E(CDIH)=10.891     E(NOE )=58.206     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.008    grad(E)=1.301      E(BOND)=4.164      E(ANGL)=20.873     |
 | E(IMPR)=3.332      E(VDW )=22.068     E(CDIH)=11.023     E(NOE )=58.548     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.782    grad(E)=1.310      E(BOND)=4.357      E(ANGL)=20.578     |
 | E(IMPR)=3.238      E(VDW )=21.256     E(CDIH)=11.160     E(NOE )=58.194     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.492    grad(E)=1.180      E(BOND)=4.465      E(ANGL)=19.813     |
 | E(IMPR)=3.321      E(VDW )=19.872     E(CDIH)=11.014     E(NOE )=59.007     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.223    grad(E)=1.412      E(BOND)=4.130      E(ANGL)=19.532     |
 | E(IMPR)=3.266      E(VDW )=18.315     E(CDIH)=10.409     E(NOE )=60.571     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.065    grad(E)=0.777      E(BOND)=3.851      E(ANGL)=19.415     |
 | E(IMPR)=3.174      E(VDW )=17.564     E(CDIH)=9.857      E(NOE )=61.204     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.523    grad(E)=0.762      E(BOND)=3.839      E(ANGL)=19.399     |
 | E(IMPR)=3.290      E(VDW )=17.348     E(CDIH)=10.153     E(NOE )=60.494     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.013    grad(E)=0.539      E(BOND)=3.813      E(ANGL)=19.391     |
 | E(IMPR)=3.178      E(VDW )=16.955     E(CDIH)=10.515     E(NOE )=60.162     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.633    grad(E)=0.729      E(BOND)=3.810      E(ANGL)=19.132     |
 | E(IMPR)=3.123      E(VDW )=16.918     E(CDIH)=10.287     E(NOE )=60.362     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.261    grad(E)=0.515      E(BOND)=4.005      E(ANGL)=19.074     |
 | E(IMPR)=3.302      E(VDW )=16.832     E(CDIH)=10.508     E(NOE )=59.540     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.914    grad(E)=0.753      E(BOND)=3.766      E(ANGL)=19.000     |
 | E(IMPR)=3.436      E(VDW )=16.739     E(CDIH)=11.360     E(NOE )=58.613     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.361    grad(E)=0.569      E(BOND)=3.803      E(ANGL)=19.179     |
 | E(IMPR)=3.436      E(VDW )=16.825     E(CDIH)=11.644     E(NOE )=57.474     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.921    grad(E)=0.894      E(BOND)=3.721      E(ANGL)=19.257     |
 | E(IMPR)=3.438      E(VDW )=16.551     E(CDIH)=11.395     E(NOE )=57.558     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.566    grad(E)=0.631      E(BOND)=3.665      E(ANGL)=18.964     |
 | E(IMPR)=3.352      E(VDW )=16.392     E(CDIH)=11.442     E(NOE )=57.751     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.343    grad(E)=0.533      E(BOND)=3.567      E(ANGL)=18.651     |
 | E(IMPR)=3.376      E(VDW )=16.220     E(CDIH)=11.414     E(NOE )=58.114     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.142    grad(E)=0.271      E(BOND)=3.555      E(ANGL)=18.393     |
 | E(IMPR)=3.246      E(VDW )=16.095     E(CDIH)=11.299     E(NOE )=58.555     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.045    grad(E)=0.330      E(BOND)=3.546      E(ANGL)=18.297     |
 | E(IMPR)=3.198      E(VDW )=16.019     E(CDIH)=11.099     E(NOE )=58.886     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.973    grad(E)=0.304      E(BOND)=3.547      E(ANGL)=18.267     |
 | E(IMPR)=3.188      E(VDW )=15.962     E(CDIH)=11.035     E(NOE )=58.975     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.910    grad(E)=0.242      E(BOND)=3.509      E(ANGL)=18.274     |
 | E(IMPR)=3.199      E(VDW )=15.903     E(CDIH)=11.027     E(NOE )=58.998     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.849    grad(E)=0.288      E(BOND)=3.510      E(ANGL)=18.294     |
 | E(IMPR)=3.188      E(VDW )=15.804     E(CDIH)=11.123     E(NOE )=58.931     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.731    grad(E)=0.424      E(BOND)=3.598      E(ANGL)=18.122     |
 | E(IMPR)=3.183      E(VDW )=15.741     E(CDIH)=11.325     E(NOE )=58.763     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.624    grad(E)=0.274      E(BOND)=3.695      E(ANGL)=18.146     |
 | E(IMPR)=3.197      E(VDW )=15.734     E(CDIH)=11.286     E(NOE )=58.566     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.542    grad(E)=0.337      E(BOND)=3.701      E(ANGL)=18.083     |
 | E(IMPR)=3.186      E(VDW )=15.785     E(CDIH)=11.073     E(NOE )=58.715     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.482    grad(E)=0.246      E(BOND)=3.669      E(ANGL)=18.029     |
 | E(IMPR)=3.161      E(VDW )=15.764     E(CDIH)=11.042     E(NOE )=58.817     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.425    grad(E)=0.252      E(BOND)=3.592      E(ANGL)=18.040     |
 | E(IMPR)=3.217      E(VDW )=15.777     E(CDIH)=11.111     E(NOE )=58.688     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.378    grad(E)=0.368      E(BOND)=3.573      E(ANGL)=18.058     |
 | E(IMPR)=3.218      E(VDW )=15.752     E(CDIH)=11.055     E(NOE )=58.722     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.332    grad(E)=0.207      E(BOND)=3.610      E(ANGL)=18.118     |
 | E(IMPR)=3.214      E(VDW )=15.698     E(CDIH)=10.946     E(NOE )=58.746     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.294    grad(E)=0.251      E(BOND)=3.633      E(ANGL)=18.149     |
 | E(IMPR)=3.223      E(VDW )=15.618     E(CDIH)=10.976     E(NOE )=58.696     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.238    grad(E)=0.254      E(BOND)=3.580      E(ANGL)=18.221     |
 | E(IMPR)=3.304      E(VDW )=15.607     E(CDIH)=10.985     E(NOE )=58.541     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.188    grad(E)=0.347      E(BOND)=3.565      E(ANGL)=18.324     |
 | E(IMPR)=3.315      E(VDW )=15.601     E(CDIH)=10.914     E(NOE )=58.469     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.148    grad(E)=0.224      E(BOND)=3.500      E(ANGL)=18.302     |
 | E(IMPR)=3.318      E(VDW )=15.595     E(CDIH)=10.898     E(NOE )=58.535     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.098    grad(E)=0.218      E(BOND)=3.471      E(ANGL)=18.281     |
 | E(IMPR)=3.350      E(VDW )=15.546     E(CDIH)=10.836     E(NOE )=58.614     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.052    grad(E)=0.238      E(BOND)=3.480      E(ANGL)=18.271     |
 | E(IMPR)=3.396      E(VDW )=15.546     E(CDIH)=10.724     E(NOE )=58.634     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.985    grad(E)=0.326      E(BOND)=3.428      E(ANGL)=18.357     |
 | E(IMPR)=3.422      E(VDW )=15.592     E(CDIH)=10.595     E(NOE )=58.591     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.934    grad(E)=0.228      E(BOND)=3.410      E(ANGL)=18.456     |
 | E(IMPR)=3.408      E(VDW )=15.548     E(CDIH)=10.555     E(NOE )=58.558     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.896    grad(E)=0.191      E(BOND)=3.412      E(ANGL)=18.527     |
 | E(IMPR)=3.436      E(VDW )=15.449     E(CDIH)=10.470     E(NOE )=58.602     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.851    grad(E)=0.227      E(BOND)=3.437      E(ANGL)=18.482     |
 | E(IMPR)=3.448      E(VDW )=15.434     E(CDIH)=10.489     E(NOE )=58.560     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.788    grad(E)=0.275      E(BOND)=3.493      E(ANGL)=18.381     |
 | E(IMPR)=3.448      E(VDW )=15.461     E(CDIH)=10.454     E(NOE )=58.551     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.113 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.113  E(NOE)=  43.148

 NOEPRI: RMS diff. =   0.085,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.085,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.854166E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.626  Energy=    0.009 C=    1.000 Equil=  -70.065 Delta=   -5.439
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.290  Energy=    0.033 C=    1.000 Equil=  -31.762 Delta=  -10.472
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.674
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.67383     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.358344E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.493
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.493269     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.398
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.397878     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_38.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_38.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    39.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  614128641.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.12225      0.05558      0.20129
         ang. mom. [amu A/ps]  :  -7939.74228 -44962.11980  37851.35900
         kin. ener. [Kcal/mol] :      1.88224
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1521.640        E(kin)=742.112       temperature=925.521    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1916.648        E(kin)=787.148       temperature=981.687    |
 | Etotal =1129.500   grad(E)=57.840     E(BOND)=213.887    E(ANGL)=392.331    |
 | E(IMPR)=73.987     E(VDW )=11.450     E(CDIH)=140.996    E(NOE )=296.849    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1833.784        E(kin)=843.707       temperature=1052.225   |
 | Etotal =990.077    grad(E)=54.040     E(BOND)=194.205    E(ANGL)=350.972    |
 | E(IMPR)=74.391     E(VDW )=14.254     E(CDIH)=104.380    E(NOE )=251.876    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1747.608        E(kin)=827.100       temperature=1031.513   |
 | Etotal =920.508    grad(E)=51.642     E(BOND)=183.446    E(ANGL)=347.701    |
 | E(IMPR)=81.547     E(VDW )=19.680     E(CDIH)=83.170     E(NOE )=204.964    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1727.401        E(kin)=790.319       temperature=985.642    |
 | Etotal =937.082    grad(E)=54.548     E(BOND)=179.844    E(ANGL)=348.342    |
 | E(IMPR)=89.543     E(VDW )=22.862     E(CDIH)=93.182     E(NOE )=203.310    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1765.449        E(kin)=800.131       temperature=997.879    |
 | Etotal =965.318    grad(E)=56.772     E(BOND)=206.446    E(ANGL)=364.314    |
 | E(IMPR)=102.359    E(VDW )=18.792     E(CDIH)=82.577     E(NOE )=190.830    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1626.998        E(kin)=819.488       temperature=1022.021   |
 | Etotal =807.510    grad(E)=53.179     E(BOND)=191.289    E(ANGL)=285.072    |
 | E(IMPR)=66.667     E(VDW )=15.251     E(CDIH)=65.956     E(NOE )=183.276    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1633.866        E(kin)=800.242       temperature=998.018    |
 | Etotal =833.624    grad(E)=51.207     E(BOND)=168.881    E(ANGL)=349.020    |
 | E(IMPR)=76.447     E(VDW )=13.492     E(CDIH)=72.112     E(NOE )=153.674    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1620.499        E(kin)=820.436       temperature=1023.203   |
 | Etotal =800.062    grad(E)=51.751     E(BOND)=163.344    E(ANGL)=305.830    |
 | E(IMPR)=82.000     E(VDW )=15.012     E(CDIH)=86.584     E(NOE )=147.293    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1639.001        E(kin)=786.612       temperature=981.020    |
 | Etotal =852.389    grad(E)=50.982     E(BOND)=201.643    E(ANGL)=327.335    |
 | E(IMPR)=78.234     E(VDW )=14.682     E(CDIH)=77.740     E(NOE )=152.753    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1674.450        E(kin)=804.442       temperature=1003.256   |
 | Etotal =870.008    grad(E)=50.845     E(BOND)=175.060    E(ANGL)=339.116    |
 | E(IMPR)=96.746     E(VDW )=13.943     E(CDIH)=85.831     E(NOE )=159.313    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1719.652        E(kin)=780.249       temperature=973.083    |
 | Etotal =939.403    grad(E)=53.546     E(BOND)=177.395    E(ANGL)=364.386    |
 | E(IMPR)=132.478    E(VDW )=15.958     E(CDIH)=122.907    E(NOE )=126.279    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1738.703        E(kin)=813.399       temperature=1014.426   |
 | Etotal =925.304    grad(E)=53.256     E(BOND)=169.467    E(ANGL)=375.138    |
 | E(IMPR)=135.605    E(VDW )=17.494     E(CDIH)=119.744    E(NOE )=107.856    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1704.572        E(kin)=811.592       temperature=1012.172   |
 | Etotal =892.980    grad(E)=54.231     E(BOND)=199.761    E(ANGL)=365.477    |
 | E(IMPR)=132.180    E(VDW )=21.265     E(CDIH)=105.977    E(NOE )=68.320     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1638.179        E(kin)=832.632       temperature=1038.412   |
 | Etotal =805.547    grad(E)=50.215     E(BOND)=167.946    E(ANGL)=370.013    |
 | E(IMPR)=100.580    E(VDW )=22.485     E(CDIH)=116.759    E(NOE )=27.765     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1610.275        E(kin)=807.576       temperature=1007.164   |
 | Etotal =802.699    grad(E)=53.605     E(BOND)=207.022    E(ANGL)=343.764    |
 | E(IMPR)=86.630     E(VDW )=17.637     E(CDIH)=121.728    E(NOE )=25.918     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1510.089        E(kin)=834.420       temperature=1040.643   |
 | Etotal =675.669    grad(E)=48.134     E(BOND)=135.688    E(ANGL)=326.453    |
 | E(IMPR)=78.347     E(VDW )=17.439     E(CDIH)=107.003    E(NOE )=10.738     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1520.746        E(kin)=794.765       temperature=991.187    |
 | Etotal =725.980    grad(E)=51.066     E(BOND)=171.427    E(ANGL)=337.216    |
 | E(IMPR)=71.768     E(VDW )=19.614     E(CDIH)=92.902     E(NOE )=33.053     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1538.409        E(kin)=804.723       temperature=1003.606   |
 | Etotal =733.686    grad(E)=50.487     E(BOND)=166.091    E(ANGL)=331.721    |
 | E(IMPR)=88.889     E(VDW )=22.533     E(CDIH)=93.811     E(NOE )=30.642     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1608.534        E(kin)=801.784       temperature=999.941    |
 | Etotal =806.750    grad(E)=52.789     E(BOND)=170.583    E(ANGL)=423.018    |
 | E(IMPR)=91.659     E(VDW )=25.026     E(CDIH)=77.973     E(NOE )=18.492     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1542.638        E(kin)=796.458       temperature=993.299    |
 | Etotal =746.180    grad(E)=52.770     E(BOND)=205.532    E(ANGL)=324.550    |
 | E(IMPR)=101.053    E(VDW )=26.631     E(CDIH)=65.015     E(NOE )=23.399     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1511.403        E(kin)=780.999       temperature=974.019    |
 | Etotal =730.404    grad(E)=52.464     E(BOND)=163.065    E(ANGL)=357.489    |
 | E(IMPR)=104.850    E(VDW )=27.177     E(CDIH)=49.922     E(NOE )=27.901     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1536.769        E(kin)=782.508       temperature=975.901    |
 | Etotal =754.261    grad(E)=54.016     E(BOND)=171.516    E(ANGL)=367.085    |
 | E(IMPR)=121.510    E(VDW )=26.176     E(CDIH)=44.796     E(NOE )=23.178     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1515.134        E(kin)=766.866       temperature=956.393    |
 | Etotal =748.268    grad(E)=51.643     E(BOND)=182.561    E(ANGL)=368.057    |
 | E(IMPR)=111.494    E(VDW )=22.229     E(CDIH)=50.115     E(NOE )=13.811     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1448.559        E(kin)=808.081       temperature=1007.794   |
 | Etotal =640.478    grad(E)=49.985     E(BOND)=157.801    E(ANGL)=328.752    |
 | E(IMPR)=79.193     E(VDW )=21.051     E(CDIH)=47.337     E(NOE )=6.344      |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1504.978        E(kin)=745.493       temperature=929.738    |
 | Etotal =759.485    grad(E)=50.412     E(BOND)=176.875    E(ANGL)=403.845    |
 | E(IMPR)=84.390     E(VDW )=23.908     E(CDIH)=40.211     E(NOE )=30.256     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1557.088        E(kin)=815.777       temperature=1017.392   |
 | Etotal =741.311    grad(E)=48.802     E(BOND)=164.617    E(ANGL)=410.106    |
 | E(IMPR)=75.142     E(VDW )=26.268     E(CDIH)=37.258     E(NOE )=27.920     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1597.408        E(kin)=849.576       temperature=1059.544   |
 | Etotal =747.832    grad(E)=52.083     E(BOND)=189.017    E(ANGL)=339.629    |
 | E(IMPR)=103.861    E(VDW )=27.327     E(CDIH)=29.121     E(NOE )=58.877     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1502.007        E(kin)=774.187       temperature=965.523    |
 | Etotal =727.820    grad(E)=51.049     E(BOND)=171.741    E(ANGL)=383.401    |
 | E(IMPR)=97.859     E(VDW )=27.982     E(CDIH)=23.415     E(NOE )=23.422     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1569.985        E(kin)=830.514       temperature=1035.771   |
 | Etotal =739.471    grad(E)=47.810     E(BOND)=171.025    E(ANGL)=364.654    |
 | E(IMPR)=98.461     E(VDW )=29.216     E(CDIH)=33.154     E(NOE )=42.961     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1564.719        E(kin)=797.904       temperature=995.101    |
 | Etotal =766.816    grad(E)=51.385     E(BOND)=200.095    E(ANGL)=359.514    |
 | E(IMPR)=73.903     E(VDW )=27.592     E(CDIH)=62.450     E(NOE )=43.262     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1568.638        E(kin)=818.751       temperature=1021.101   |
 | Etotal =749.887    grad(E)=52.277     E(BOND)=179.396    E(ANGL)=378.778    |
 | E(IMPR)=75.506     E(VDW )=27.187     E(CDIH)=64.514     E(NOE )=24.506     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1529.191        E(kin)=813.971       temperature=1015.140   |
 | Etotal =715.219    grad(E)=52.172     E(BOND)=179.322    E(ANGL)=339.557    |
 | E(IMPR)=103.521    E(VDW )=26.555     E(CDIH)=50.367     E(NOE )=15.898     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1500.516        E(kin)=759.363       temperature=947.035    |
 | Etotal =741.153    grad(E)=51.263     E(BOND)=186.004    E(ANGL)=348.973    |
 | E(IMPR)=87.181     E(VDW )=25.860     E(CDIH)=57.785     E(NOE )=35.350     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1594.783        E(kin)=771.939       temperature=962.720    |
 | Etotal =822.844    grad(E)=51.450     E(BOND)=202.637    E(ANGL)=370.306    |
 | E(IMPR)=134.288    E(VDW )=25.150     E(CDIH)=67.007     E(NOE )=23.457     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1562.801        E(kin)=804.211       temperature=1002.968   |
 | Etotal =758.590    grad(E)=51.207     E(BOND)=167.578    E(ANGL)=372.055    |
 | E(IMPR)=104.382    E(VDW )=23.477     E(CDIH)=74.334     E(NOE )=16.763     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1580.769        E(kin)=776.963       temperature=968.985    |
 | Etotal =803.805    grad(E)=51.296     E(BOND)=164.597    E(ANGL)=404.741    |
 | E(IMPR)=102.348    E(VDW )=21.744     E(CDIH)=87.187     E(NOE )=23.188     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1573.191        E(kin)=815.195       temperature=1016.666   |
 | Etotal =757.996    grad(E)=51.284     E(BOND)=163.219    E(ANGL)=391.333    |
 | E(IMPR)=91.018     E(VDW )=22.615     E(CDIH)=63.531     E(NOE )=26.280     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1574.479        E(kin)=855.110       temperature=1066.446   |
 | Etotal =719.370    grad(E)=51.344     E(BOND)=191.738    E(ANGL)=318.049    |
 | E(IMPR)=94.409     E(VDW )=21.184     E(CDIH)=67.367     E(NOE )=26.623     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1596.346        E(kin)=802.427       temperature=1000.743   |
 | Etotal =793.919    grad(E)=51.285     E(BOND)=206.950    E(ANGL)=363.886    |
 | E(IMPR)=104.834    E(VDW )=23.881     E(CDIH)=62.957     E(NOE )=31.410     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1534.171        E(kin)=810.676       temperature=1011.030   |
 | Etotal =723.495    grad(E)=47.730     E(BOND)=190.232    E(ANGL)=336.596    |
 | E(IMPR)=100.126    E(VDW )=28.323     E(CDIH)=48.381     E(NOE )=19.836     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1529.988        E(kin)=830.361       temperature=1035.580   |
 | Etotal =699.627    grad(E)=49.794     E(BOND)=174.744    E(ANGL)=345.546    |
 | E(IMPR)=75.272     E(VDW )=29.287     E(CDIH)=52.185     E(NOE )=22.592     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1537.270        E(kin)=784.532       temperature=978.425    |
 | Etotal =752.738    grad(E)=53.873     E(BOND)=186.774    E(ANGL)=357.844    |
 | E(IMPR)=101.846    E(VDW )=29.625     E(CDIH)=53.964     E(NOE )=22.685     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1590.481        E(kin)=806.763       temperature=1006.150   |
 | Etotal =783.718    grad(E)=54.103     E(BOND)=210.137    E(ANGL)=356.699    |
 | E(IMPR)=99.979     E(VDW )=32.588     E(CDIH)=43.582     E(NOE )=40.732     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1546.217        E(kin)=773.621       temperature=964.818    |
 | Etotal =772.595    grad(E)=54.457     E(BOND)=197.965    E(ANGL)=368.836    |
 | E(IMPR)=98.168     E(VDW )=33.757     E(CDIH)=41.251     E(NOE )=32.618     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1548.943        E(kin)=774.630       temperature=966.075    |
 | Etotal =774.313    grad(E)=52.621     E(BOND)=189.953    E(ANGL)=405.170    |
 | E(IMPR)=73.855     E(VDW )=33.444     E(CDIH)=45.426     E(NOE )=26.465     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1578.314        E(kin)=781.609       temperature=974.780    |
 | Etotal =796.705    grad(E)=52.046     E(BOND)=206.940    E(ANGL)=373.528    |
 | E(IMPR)=104.747    E(VDW )=36.510     E(CDIH)=53.547     E(NOE )=21.432     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1544.977        E(kin)=792.186       temperature=987.971    |
 | Etotal =752.790    grad(E)=53.448     E(BOND)=193.781    E(ANGL)=350.017    |
 | E(IMPR)=87.150     E(VDW )=37.256     E(CDIH)=44.400     E(NOE )=40.187     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1565.330        E(kin)=841.795       temperature=1049.840   |
 | Etotal =723.536    grad(E)=51.829     E(BOND)=188.975    E(ANGL)=345.295    |
 | E(IMPR)=77.249     E(VDW )=34.470     E(CDIH)=40.230     E(NOE )=37.316     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1514.477        E(kin)=792.226       temperature=988.021    |
 | Etotal =722.251    grad(E)=50.327     E(BOND)=165.231    E(ANGL)=343.168    |
 | E(IMPR)=87.530     E(VDW )=33.158     E(CDIH)=42.423     E(NOE )=50.740     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1544.652        E(kin)=804.271       temperature=1003.043   |
 | Etotal =740.381    grad(E)=53.320     E(BOND)=191.791    E(ANGL)=353.285    |
 | E(IMPR)=85.268     E(VDW )=33.627     E(CDIH)=39.008     E(NOE )=37.402     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1548.108        E(kin)=836.011       temperature=1042.627   |
 | Etotal =712.097    grad(E)=50.668     E(BOND)=174.545    E(ANGL)=327.187    |
 | E(IMPR)=80.667     E(VDW )=34.147     E(CDIH)=42.096     E(NOE )=53.455     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1567.958        E(kin)=765.271       temperature=954.404    |
 | Etotal =802.686    grad(E)=55.460     E(BOND)=210.012    E(ANGL)=369.217    |
 | E(IMPR)=85.195     E(VDW )=35.967     E(CDIH)=40.326     E(NOE )=61.969     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1612.896        E(kin)=794.325       temperature=990.638    |
 | Etotal =818.571    grad(E)=54.172     E(BOND)=209.093    E(ANGL)=373.061    |
 | E(IMPR)=81.781     E(VDW )=35.784     E(CDIH)=56.837     E(NOE )=62.015     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1602.362        E(kin)=817.225       temperature=1019.197   |
 | Etotal =785.137    grad(E)=53.576     E(BOND)=222.223    E(ANGL)=382.613    |
 | E(IMPR)=57.058     E(VDW )=29.593     E(CDIH)=49.349     E(NOE )=44.300     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1566.869        E(kin)=801.681       temperature=999.813    |
 | Etotal =765.187    grad(E)=55.525     E(BOND)=212.022    E(ANGL)=342.238    |
 | E(IMPR)=95.891     E(VDW )=24.412     E(CDIH)=57.206     E(NOE )=33.419     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1549.799        E(kin)=778.979       temperature=971.500    |
 | Etotal =770.820    grad(E)=54.638     E(BOND)=194.506    E(ANGL)=381.312    |
 | E(IMPR)=91.203     E(VDW )=21.499     E(CDIH)=50.194     E(NOE )=32.107     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1511.778        E(kin)=823.977       temperature=1027.619   |
 | Etotal =687.800    grad(E)=54.234     E(BOND)=207.574    E(ANGL)=304.820    |
 | E(IMPR)=72.086     E(VDW )=22.999     E(CDIH)=41.967     E(NOE )=38.354     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1490.910        E(kin)=791.512       temperature=987.130    |
 | Etotal =699.398    grad(E)=52.349     E(BOND)=176.165    E(ANGL)=363.357    |
 | E(IMPR)=79.308     E(VDW )=20.215     E(CDIH)=24.233     E(NOE )=36.121     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1514.421        E(kin)=811.118       temperature=1011.581   |
 | Etotal =703.304    grad(E)=55.064     E(BOND)=215.804    E(ANGL)=348.949    |
 | E(IMPR)=71.162     E(VDW )=20.233     E(CDIH)=30.739     E(NOE )=16.416     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1552.970        E(kin)=781.756       temperature=974.963    |
 | Etotal =771.214    grad(E)=53.797     E(BOND)=191.920    E(ANGL)=388.304    |
 | E(IMPR)=94.778     E(VDW )=22.634     E(CDIH)=43.428     E(NOE )=30.150     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1585.324        E(kin)=771.577       temperature=962.268    |
 | Etotal =813.747    grad(E)=54.469     E(BOND)=206.023    E(ANGL)=421.013    |
 | E(IMPR)=85.483     E(VDW )=21.377     E(CDIH)=43.282     E(NOE )=36.568     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1561.923        E(kin)=797.555       temperature=994.667    |
 | Etotal =764.368    grad(E)=54.687     E(BOND)=195.930    E(ANGL)=388.832    |
 | E(IMPR)=84.363     E(VDW )=17.309     E(CDIH)=36.032     E(NOE )=41.902     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1536.636        E(kin)=788.585       temperature=983.479    |
 | Etotal =748.051    grad(E)=57.163     E(BOND)=206.373    E(ANGL)=365.686    |
 | E(IMPR)=87.387     E(VDW )=16.021     E(CDIH)=39.903     E(NOE )=32.680     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1562.424        E(kin)=818.457       temperature=1020.734   |
 | Etotal =743.967    grad(E)=54.243     E(BOND)=193.754    E(ANGL)=368.502    |
 | E(IMPR)=87.440     E(VDW )=14.679     E(CDIH)=44.208     E(NOE )=35.384     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1541.312        E(kin)=786.052       temperature=980.320    |
 | Etotal =755.260    grad(E)=55.720     E(BOND)=204.382    E(ANGL)=365.473    |
 | E(IMPR)=84.686     E(VDW )=13.856     E(CDIH)=40.468     E(NOE )=46.395     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1554.821        E(kin)=771.886       temperature=962.653    |
 | Etotal =782.936    grad(E)=54.828     E(BOND)=209.808    E(ANGL)=400.339    |
 | E(IMPR)=77.085     E(VDW )=15.483     E(CDIH)=56.027     E(NOE )=24.194     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1563.473        E(kin)=796.222       temperature=993.004    |
 | Etotal =767.252    grad(E)=54.595     E(BOND)=196.848    E(ANGL)=371.018    |
 | E(IMPR)=83.453     E(VDW )=17.377     E(CDIH)=56.862     E(NOE )=41.693     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1531.579        E(kin)=810.287       temperature=1010.545   |
 | Etotal =721.292    grad(E)=57.042     E(BOND)=206.711    E(ANGL)=344.557    |
 | E(IMPR)=71.874     E(VDW )=16.674     E(CDIH)=40.073     E(NOE )=41.404     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1520.909        E(kin)=806.892       temperature=1006.310   |
 | Etotal =714.017    grad(E)=55.419     E(BOND)=199.955    E(ANGL)=363.900    |
 | E(IMPR)=73.474     E(VDW )=18.514     E(CDIH)=44.580     E(NOE )=13.595     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1537.550        E(kin)=811.463       temperature=1012.012   |
 | Etotal =726.087    grad(E)=56.642     E(BOND)=224.124    E(ANGL)=333.304    |
 | E(IMPR)=74.016     E(VDW )=19.659     E(CDIH)=57.249     E(NOE )=17.734     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1530.029        E(kin)=837.179       temperature=1044.083   |
 | Etotal =692.850    grad(E)=53.017     E(BOND)=177.629    E(ANGL)=331.116    |
 | E(IMPR)=71.050     E(VDW )=21.458     E(CDIH)=60.624     E(NOE )=30.973     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1535.338        E(kin)=806.143       temperature=1005.377   |
 | Etotal =729.195    grad(E)=55.824     E(BOND)=211.013    E(ANGL)=354.429    |
 | E(IMPR)=81.197     E(VDW )=20.475     E(CDIH)=40.523     E(NOE )=21.557     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1550.474        E(kin)=800.302       temperature=998.092    |
 | Etotal =750.172    grad(E)=57.095     E(BOND)=207.087    E(ANGL)=386.256    |
 | E(IMPR)=74.326     E(VDW )=19.379     E(CDIH)=41.029     E(NOE )=22.095     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1544.170        E(kin)=780.762       temperature=973.723    |
 | Etotal =763.409    grad(E)=57.247     E(BOND)=223.954    E(ANGL)=356.008    |
 | E(IMPR)=99.485     E(VDW )=21.299     E(CDIH)=46.587     E(NOE )=16.075     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1569.791        E(kin)=808.399       temperature=1008.190   |
 | Etotal =761.392    grad(E)=61.201     E(BOND)=241.425    E(ANGL)=356.556    |
 | E(IMPR)=65.545     E(VDW )=21.540     E(CDIH)=57.456     E(NOE )=18.869     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1610.670        E(kin)=847.920       temperature=1057.479   |
 | Etotal =762.750    grad(E)=58.427     E(BOND)=233.513    E(ANGL)=348.352    |
 | E(IMPR)=72.528     E(VDW )=22.435     E(CDIH)=63.042     E(NOE )=22.880     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1539.218        E(kin)=799.398       temperature=996.965    |
 | Etotal =739.821    grad(E)=57.119     E(BOND)=208.568    E(ANGL)=358.632    |
 | E(IMPR)=82.258     E(VDW )=24.160     E(CDIH)=45.438     E(NOE )=20.765     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1583.174        E(kin)=769.446       temperature=959.610    |
 | Etotal =813.728    grad(E)=59.596     E(BOND)=211.002    E(ANGL)=387.059    |
 | E(IMPR)=107.505    E(VDW )=27.678     E(CDIH)=48.699     E(NOE )=31.786     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1576.218        E(kin)=787.286       temperature=981.860    |
 | Etotal =788.932    grad(E)=58.689     E(BOND)=215.055    E(ANGL)=376.359    |
 | E(IMPR)=88.290     E(VDW )=27.855     E(CDIH)=47.593     E(NOE )=33.781     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1590.418        E(kin)=833.328       temperature=1039.281   |
 | Etotal =757.090    grad(E)=58.413     E(BOND)=206.289    E(ANGL)=377.999    |
 | E(IMPR)=77.249     E(VDW )=26.991     E(CDIH)=46.127     E(NOE )=22.434     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1593.694        E(kin)=775.862       temperature=967.612    |
 | Etotal =817.832    grad(E)=60.425     E(BOND)=239.807    E(ANGL)=394.420    |
 | E(IMPR)=78.228     E(VDW )=26.297     E(CDIH)=55.747     E(NOE )=23.333     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1596.067        E(kin)=796.627       temperature=993.509    |
 | Etotal =799.440    grad(E)=60.745     E(BOND)=248.951    E(ANGL)=355.550    |
 | E(IMPR)=92.831     E(VDW )=24.316     E(CDIH)=53.069     E(NOE )=24.723     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1561.984        E(kin)=817.234       temperature=1019.209   |
 | Etotal =744.749    grad(E)=57.205     E(BOND)=225.719    E(ANGL)=335.376    |
 | E(IMPR)=68.165     E(VDW )=22.213     E(CDIH)=62.960     E(NOE )=30.316     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1604.559        E(kin)=816.564       temperature=1018.373   |
 | Etotal =787.995    grad(E)=60.408     E(BOND)=236.011    E(ANGL)=373.921    |
 | E(IMPR)=78.731     E(VDW )=20.685     E(CDIH)=54.284     E(NOE )=24.363     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1543.309        E(kin)=798.565       temperature=995.927    |
 | Etotal =744.743    grad(E)=60.938     E(BOND)=214.986    E(ANGL)=347.758    |
 | E(IMPR)=69.089     E(VDW )=16.736     E(CDIH)=60.383     E(NOE )=35.792     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1584.812        E(kin)=811.231       temperature=1011.722   |
 | Etotal =773.581    grad(E)=60.231     E(BOND)=258.058    E(ANGL)=362.436    |
 | E(IMPR)=65.446     E(VDW )=17.435     E(CDIH)=47.840     E(NOE )=22.367     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1601.622        E(kin)=822.601       temperature=1025.902   |
 | Etotal =779.022    grad(E)=60.865     E(BOND)=252.032    E(ANGL)=364.248    |
 | E(IMPR)=76.720     E(VDW )=19.100     E(CDIH)=32.630     E(NOE )=34.291     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1556.423        E(kin)=830.778       temperature=1036.101   |
 | Etotal =725.645    grad(E)=60.315     E(BOND)=240.628    E(ANGL)=347.743    |
 | E(IMPR)=57.644     E(VDW )=18.255     E(CDIH)=30.720     E(NOE )=30.655     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1545.286        E(kin)=839.332       temperature=1046.769   |
 | Etotal =705.954    grad(E)=56.710     E(BOND)=204.219    E(ANGL)=355.631    |
 | E(IMPR)=67.436     E(VDW )=17.880     E(CDIH)=40.786     E(NOE )=20.002     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1540.800        E(kin)=818.643       temperature=1020.966   |
 | Etotal =722.157    grad(E)=57.707     E(BOND)=231.274    E(ANGL)=341.306    |
 | E(IMPR)=76.514     E(VDW )=19.314     E(CDIH)=36.350     E(NOE )=17.399     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1579.403        E(kin)=800.239       temperature=998.014    |
 | Etotal =779.164    grad(E)=58.442     E(BOND)=196.041    E(ANGL)=400.648    |
 | E(IMPR)=82.600     E(VDW )=19.715     E(CDIH)=44.949     E(NOE )=35.211     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1603.964        E(kin)=819.908       temperature=1022.544   |
 | Etotal =784.056    grad(E)=61.358     E(BOND)=215.464    E(ANGL)=402.725    |
 | E(IMPR)=86.441     E(VDW )=20.629     E(CDIH)=39.731     E(NOE )=19.067     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1583.153        E(kin)=795.205       temperature=991.736    |
 | Etotal =787.948    grad(E)=62.458     E(BOND)=246.604    E(ANGL)=391.658    |
 | E(IMPR)=63.234     E(VDW )=22.468     E(CDIH)=39.810     E(NOE )=24.173     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1574.286        E(kin)=832.139       temperature=1037.797   |
 | Etotal =742.147    grad(E)=60.922     E(BOND)=219.814    E(ANGL)=349.251    |
 | E(IMPR)=75.412     E(VDW )=20.533     E(CDIH)=40.976     E(NOE )=36.162     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1622.793        E(kin)=811.771       temperature=1012.395   |
 | Etotal =811.023    grad(E)=60.774     E(BOND)=217.740    E(ANGL)=430.102    |
 | E(IMPR)=72.493     E(VDW )=19.537     E(CDIH)=37.496     E(NOE )=33.655     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1570.547        E(kin)=786.507       temperature=980.888    |
 | Etotal =784.041    grad(E)=63.364     E(BOND)=244.118    E(ANGL)=377.428    |
 | E(IMPR)=74.567     E(VDW )=21.046     E(CDIH)=40.864     E(NOE )=26.018     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1577.428        E(kin)=776.792       temperature=968.772    |
 | Etotal =800.635    grad(E)=61.310     E(BOND)=257.457    E(ANGL)=375.292    |
 | E(IMPR)=70.308     E(VDW )=21.599     E(CDIH)=50.023     E(NOE )=25.957     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1572.026        E(kin)=742.366       temperature=925.838    |
 | Etotal =829.660    grad(E)=64.816     E(BOND)=255.861    E(ANGL)=399.810    |
 | E(IMPR)=81.987     E(VDW )=21.149     E(CDIH)=49.179     E(NOE )=21.673     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1559.086        E(kin)=783.997       temperature=977.758    |
 | Etotal =775.088    grad(E)=59.733     E(BOND)=223.254    E(ANGL)=371.060    |
 | E(IMPR)=77.943     E(VDW )=23.007     E(CDIH)=40.964     E(NOE )=38.861     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1577.980        E(kin)=814.150       temperature=1015.363   |
 | Etotal =763.829    grad(E)=59.503     E(BOND)=210.236    E(ANGL)=373.542    |
 | E(IMPR)=82.861     E(VDW )=21.963     E(CDIH)=29.049     E(NOE )=46.179     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1609.307        E(kin)=794.374       temperature=990.700    |
 | Etotal =814.932    grad(E)=63.014     E(BOND)=260.040    E(ANGL)=365.215    |
 | E(IMPR)=73.559     E(VDW )=19.663     E(CDIH)=34.956     E(NOE )=61.499     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1577.436        E(kin)=849.741       temperature=1059.749   |
 | Etotal =727.696    grad(E)=61.131     E(BOND)=232.456    E(ANGL)=317.719    |
 | E(IMPR)=75.181     E(VDW )=18.463     E(CDIH)=26.077     E(NOE )=57.799     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1593.051        E(kin)=770.057       temperature=960.372    |
 | Etotal =822.994    grad(E)=62.335     E(BOND)=242.148    E(ANGL)=400.876    |
 | E(IMPR)=81.085     E(VDW )=19.447     E(CDIH)=24.727     E(NOE )=54.711     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1575.773        E(kin)=808.779       temperature=1008.664   |
 | Etotal =766.994    grad(E)=60.464     E(BOND)=222.934    E(ANGL)=366.059    |
 | E(IMPR)=80.470     E(VDW )=19.436     E(CDIH)=21.253     E(NOE )=56.841     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1619.316        E(kin)=807.981       temperature=1007.670   |
 | Etotal =811.335    grad(E)=60.623     E(BOND)=252.525    E(ANGL)=370.165    |
 | E(IMPR)=75.387     E(VDW )=19.722     E(CDIH)=13.334     E(NOE )=80.201     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1580.290        E(kin)=784.683       temperature=978.613    |
 | Etotal =795.607    grad(E)=62.361     E(BOND)=276.725    E(ANGL)=344.867    |
 | E(IMPR)=78.274     E(VDW )=21.583     E(CDIH)=9.708      E(NOE )=64.449     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1577.937        E(kin)=761.198       temperature=949.324    |
 | Etotal =816.739    grad(E)=64.386     E(BOND)=278.353    E(ANGL)=383.217    |
 | E(IMPR)=59.562     E(VDW )=23.257     E(CDIH)=15.610     E(NOE )=56.738     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1591.154        E(kin)=810.058       temperature=1010.259   |
 | Etotal =781.096    grad(E)=59.547     E(BOND)=236.680    E(ANGL)=378.859    |
 | E(IMPR)=70.423     E(VDW )=24.416     E(CDIH)=17.495     E(NOE )=53.225     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1597.400        E(kin)=823.576       temperature=1027.119   |
 | Etotal =773.824    grad(E)=63.344     E(BOND)=243.031    E(ANGL)=350.200    |
 | E(IMPR)=61.399     E(VDW )=23.438     E(CDIH)=20.342     E(NOE )=75.415     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1593.660        E(kin)=798.262       temperature=995.549    |
 | Etotal =795.397    grad(E)=61.274     E(BOND)=232.539    E(ANGL)=362.796    |
 | E(IMPR)=100.885    E(VDW )=23.553     E(CDIH)=16.056     E(NOE )=59.569     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1613.883        E(kin)=792.720       temperature=988.636    |
 | Etotal =821.163    grad(E)=61.562     E(BOND)=239.585    E(ANGL)=390.999    |
 | E(IMPR)=86.794     E(VDW )=24.370     E(CDIH)=23.297     E(NOE )=56.118     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1600.329        E(kin)=831.614       temperature=1037.143   |
 | Etotal =768.715    grad(E)=60.517     E(BOND)=239.029    E(ANGL)=350.645    |
 | E(IMPR)=89.030     E(VDW )=23.624     E(CDIH)=19.687     E(NOE )=46.700     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1639.678        E(kin)=757.622       temperature=944.865    |
 | Etotal =882.056    grad(E)=65.372     E(BOND)=248.843    E(ANGL)=424.744    |
 | E(IMPR)=98.653     E(VDW )=24.996     E(CDIH)=30.442     E(NOE )=54.378     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1601.797        E(kin)=809.109       temperature=1009.076   |
 | Etotal =792.688    grad(E)=60.638     E(BOND)=235.893    E(ANGL)=351.476    |
 | E(IMPR)=91.619     E(VDW )=24.105     E(CDIH)=25.513     E(NOE )=64.082     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1629.762        E(kin)=799.038       temperature=996.516    |
 | Etotal =830.724    grad(E)=63.037     E(BOND)=269.605    E(ANGL)=359.204    |
 | E(IMPR)=93.864     E(VDW )=24.811     E(CDIH)=28.089     E(NOE )=55.151     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1626.753        E(kin)=865.763       temperature=1079.732   |
 | Etotal =760.990    grad(E)=61.825     E(BOND)=224.118    E(ANGL)=339.786    |
 | E(IMPR)=92.454     E(VDW )=23.173     E(CDIH)=25.682     E(NOE )=55.776     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1616.221        E(kin)=837.019       temperature=1043.883   |
 | Etotal =779.203    grad(E)=62.437     E(BOND)=250.040    E(ANGL)=330.798    |
 | E(IMPR)=101.675    E(VDW )=20.527     E(CDIH)=17.798     E(NOE )=58.364     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1615.237        E(kin)=853.716       temperature=1064.707   |
 | Etotal =761.521    grad(E)=61.603     E(BOND)=243.111    E(ANGL)=342.708    |
 | E(IMPR)=85.927     E(VDW )=20.563     E(CDIH)=14.737     E(NOE )=54.474     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1618.619        E(kin)=783.103       temperature=976.642    |
 | Etotal =835.516    grad(E)=63.124     E(BOND)=256.885    E(ANGL)=398.031    |
 | E(IMPR)=83.084     E(VDW )=21.220     E(CDIH)=19.142     E(NOE )=57.155     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1620.244        E(kin)=792.132       temperature=987.903    |
 | Etotal =828.112    grad(E)=64.900     E(BOND)=272.192    E(ANGL)=392.831    |
 | E(IMPR)=68.608     E(VDW )=20.439     E(CDIH)=16.625     E(NOE )=57.418     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1618.717        E(kin)=863.285       temperature=1076.641   |
 | Etotal =755.433    grad(E)=59.532     E(BOND)=227.347    E(ANGL)=351.692    |
 | E(IMPR)=85.391     E(VDW )=21.109     E(CDIH)=16.918     E(NOE )=52.977     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1604.296        E(kin)=820.607       temperature=1023.416   |
 | Etotal =783.689    grad(E)=63.159     E(BOND)=226.688    E(ANGL)=382.809    |
 | E(IMPR)=77.187     E(VDW )=22.092     E(CDIH)=16.876     E(NOE )=58.036     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1609.346        E(kin)=819.981       temperature=1022.635   |
 | Etotal =789.365    grad(E)=61.580     E(BOND)=236.866    E(ANGL)=371.057    |
 | E(IMPR)=86.826     E(VDW )=23.071     E(CDIH)=16.049     E(NOE )=55.496     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1607.581        E(kin)=782.299       temperature=975.639    |
 | Etotal =825.283    grad(E)=64.163     E(BOND)=241.926    E(ANGL)=396.961    |
 | E(IMPR)=94.391     E(VDW )=26.262     E(CDIH)=17.003     E(NOE )=48.740     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1608.899        E(kin)=799.552       temperature=997.157    |
 | Etotal =809.347    grad(E)=63.045     E(BOND)=285.070    E(ANGL)=358.963    |
 | E(IMPR)=69.770     E(VDW )=26.882     E(CDIH)=21.268     E(NOE )=47.394     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1639.398        E(kin)=806.952       temperature=1006.386   |
 | Etotal =832.445    grad(E)=64.192     E(BOND)=273.039    E(ANGL)=360.003    |
 | E(IMPR)=92.304     E(VDW )=28.152     E(CDIH)=19.832     E(NOE )=59.116     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1631.570        E(kin)=815.287       temperature=1016.781   |
 | Etotal =816.283    grad(E)=60.767     E(BOND)=231.673    E(ANGL)=415.900    |
 | E(IMPR)=66.431     E(VDW )=26.240     E(CDIH)=27.432     E(NOE )=48.607     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1588.802        E(kin)=754.774       temperature=941.312    |
 | Etotal =834.028    grad(E)=64.017     E(BOND)=258.930    E(ANGL)=400.123    |
 | E(IMPR)=74.565     E(VDW )=23.248     E(CDIH)=27.739     E(NOE )=49.423     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1586.540        E(kin)=824.103       temperature=1027.776   |
 | Etotal =762.437    grad(E)=60.478     E(BOND)=201.155    E(ANGL)=412.097    |
 | E(IMPR)=58.212     E(VDW )=22.179     E(CDIH)=27.715     E(NOE )=41.078     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1600.457        E(kin)=881.745       temperature=1099.664   |
 | Etotal =718.711    grad(E)=57.776     E(BOND)=206.875    E(ANGL)=352.370    |
 | E(IMPR)=70.771     E(VDW )=20.283     E(CDIH)=37.605     E(NOE )=30.807     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1570.532        E(kin)=784.788       temperature=978.745    |
 | Etotal =785.744    grad(E)=61.804     E(BOND)=229.688    E(ANGL)=385.539    |
 | E(IMPR)=86.854     E(VDW )=20.997     E(CDIH)=33.936     E(NOE )=28.730     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1580.611        E(kin)=841.353       temperature=1049.288   |
 | Etotal =739.259    grad(E)=57.340     E(BOND)=219.726    E(ANGL)=363.314    |
 | E(IMPR)=78.558     E(VDW )=20.473     E(CDIH)=27.235     E(NOE )=29.952     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1559.135        E(kin)=815.008       temperature=1016.433   |
 | Etotal =744.127    grad(E)=59.987     E(BOND)=236.377    E(ANGL)=357.011    |
 | E(IMPR)=85.251     E(VDW )=17.661     E(CDIH)=26.530     E(NOE )=21.295     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1542.841        E(kin)=771.785       temperature=962.527    |
 | Etotal =771.056    grad(E)=62.589     E(BOND)=258.765    E(ANGL)=379.484    |
 | E(IMPR)=66.592     E(VDW )=20.567     E(CDIH)=25.979     E(NOE )=19.670     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1539.544        E(kin)=795.754       temperature=992.421    |
 | Etotal =743.789    grad(E)=58.207     E(BOND)=227.735    E(ANGL)=370.612    |
 | E(IMPR)=77.881     E(VDW )=23.217     E(CDIH)=21.882     E(NOE )=22.462     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1553.310        E(kin)=835.238       temperature=1041.663   |
 | Etotal =718.072    grad(E)=58.025     E(BOND)=223.795    E(ANGL)=352.248    |
 | E(IMPR)=67.148     E(VDW )=25.386     E(CDIH)=22.442     E(NOE )=27.053     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1590.122        E(kin)=790.319       temperature=985.642    |
 | Etotal =799.803    grad(E)=63.936     E(BOND)=270.587    E(ANGL)=357.240    |
 | E(IMPR)=92.103     E(VDW )=26.494     E(CDIH)=29.604     E(NOE )=23.775     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1599.298        E(kin)=819.080       temperature=1021.511   |
 | Etotal =780.219    grad(E)=64.162     E(BOND)=261.637    E(ANGL)=361.351    |
 | E(IMPR)=82.778     E(VDW )=24.764     E(CDIH)=28.295     E(NOE )=21.393     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1586.411        E(kin)=799.108       temperature=996.603    |
 | Etotal =787.303    grad(E)=62.378     E(BOND)=231.711    E(ANGL)=423.223    |
 | E(IMPR)=61.222     E(VDW )=22.971     E(CDIH)=24.631     E(NOE )=23.544     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1582.579        E(kin)=767.285       temperature=956.916    |
 | Etotal =815.294    grad(E)=64.471     E(BOND)=253.480    E(ANGL)=394.653    |
 | E(IMPR)=91.074     E(VDW )=20.549     E(CDIH)=30.866     E(NOE )=24.672     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1574.643        E(kin)=788.857       temperature=983.818    |
 | Etotal =785.786    grad(E)=61.581     E(BOND)=249.910    E(ANGL)=373.935    |
 | E(IMPR)=80.092     E(VDW )=21.441     E(CDIH)=38.315     E(NOE )=22.094     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1603.535        E(kin)=790.615       temperature=986.012    |
 | Etotal =812.920    grad(E)=62.413     E(BOND)=237.824    E(ANGL)=410.713    |
 | E(IMPR)=68.154     E(VDW )=24.722     E(CDIH)=41.671     E(NOE )=29.836     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1590.150        E(kin)=794.973       temperature=991.446    |
 | Etotal =795.177    grad(E)=61.792     E(BOND)=240.907    E(ANGL)=383.568    |
 | E(IMPR)=83.240     E(VDW )=26.185     E(CDIH)=35.024     E(NOE )=26.253     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1616.399        E(kin)=800.940       temperature=998.888    |
 | Etotal =815.459    grad(E)=64.694     E(BOND)=279.261    E(ANGL)=368.270    |
 | E(IMPR)=87.525     E(VDW )=28.379     E(CDIH)=33.561     E(NOE )=18.463     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1597.227        E(kin)=759.032       temperature=946.623    |
 | Etotal =838.194    grad(E)=65.332     E(BOND)=254.227    E(ANGL)=421.027    |
 | E(IMPR)=70.182     E(VDW )=30.259     E(CDIH)=43.054     E(NOE )=19.445     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1612.689        E(kin)=786.991       temperature=981.491    |
 | Etotal =825.698    grad(E)=61.863     E(BOND)=278.725    E(ANGL)=360.043    |
 | E(IMPR)=90.886     E(VDW )=32.794     E(CDIH)=41.533     E(NOE )=21.718     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1625.974        E(kin)=777.771       temperature=969.993    |
 | Etotal =848.202    grad(E)=65.349     E(BOND)=237.737    E(ANGL)=425.497    |
 | E(IMPR)=78.122     E(VDW )=31.850     E(CDIH)=42.284     E(NOE )=32.713     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1643.769        E(kin)=780.705       temperature=973.652    |
 | Etotal =863.064    grad(E)=63.331     E(BOND)=246.459    E(ANGL)=410.862    |
 | E(IMPR)=123.945    E(VDW )=27.950     E(CDIH)=31.272     E(NOE )=22.576     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1625.209        E(kin)=827.244       temperature=1031.693   |
 | Etotal =797.965    grad(E)=63.898     E(BOND)=242.381    E(ANGL)=388.383    |
 | E(IMPR)=80.365     E(VDW )=29.201     E(CDIH)=34.594     E(NOE )=23.040     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1639.050        E(kin)=788.048       temperature=982.810    |
 | Etotal =851.001    grad(E)=61.779     E(BOND)=244.255    E(ANGL)=414.187    |
 | E(IMPR)=95.673     E(VDW )=27.233     E(CDIH)=46.947     E(NOE )=22.706     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1620.262        E(kin)=806.885       temperature=1006.302   |
 | Etotal =813.377    grad(E)=64.371     E(BOND)=269.785    E(ANGL)=387.164    |
 | E(IMPR)=71.013     E(VDW )=26.233     E(CDIH)=39.521     E(NOE )=19.661     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1579.723        E(kin)=760.643       temperature=948.632    |
 | Etotal =819.080    grad(E)=63.868     E(BOND)=254.270    E(ANGL)=412.678    |
 | E(IMPR)=82.697     E(VDW )=26.441     E(CDIH)=21.441     E(NOE )=21.553     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1610.117        E(kin)=800.085       temperature=997.822    |
 | Etotal =810.032    grad(E)=62.689     E(BOND)=265.678    E(ANGL)=371.533    |
 | E(IMPR)=89.267     E(VDW )=27.577     E(CDIH)=34.782     E(NOE )=21.193     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1646.744        E(kin)=776.919       temperature=968.930    |
 | Etotal =869.825    grad(E)=68.558     E(BOND)=263.293    E(ANGL)=428.701    |
 | E(IMPR)=87.594     E(VDW )=27.248     E(CDIH)=33.057     E(NOE )=29.932     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1634.686        E(kin)=830.669       temperature=1035.964   |
 | Etotal =804.018    grad(E)=63.239     E(BOND)=233.082    E(ANGL)=423.031    |
 | E(IMPR)=77.040     E(VDW )=26.961     E(CDIH)=30.318     E(NOE )=13.586     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1603.442        E(kin)=805.491       temperature=1004.564   |
 | Etotal =797.951    grad(E)=67.557     E(BOND)=246.282    E(ANGL)=393.687    |
 | E(IMPR)=84.603     E(VDW )=26.459     E(CDIH)=33.269     E(NOE )=13.651     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1610.495        E(kin)=814.181       temperature=1015.402   |
 | Etotal =796.314    grad(E)=63.132     E(BOND)=239.860    E(ANGL)=389.607    |
 | E(IMPR)=87.775     E(VDW )=28.386     E(CDIH)=33.825     E(NOE )=16.860     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1627.294        E(kin)=807.748       temperature=1007.379   |
 | Etotal =819.546    grad(E)=63.988     E(BOND)=246.672    E(ANGL)=396.770    |
 | E(IMPR)=91.186     E(VDW )=28.434     E(CDIH)=31.846     E(NOE )=24.638     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1648.247        E(kin)=790.295       temperature=985.612    |
 | Etotal =857.952    grad(E)=65.898     E(BOND)=292.730    E(ANGL)=378.702    |
 | E(IMPR)=107.646    E(VDW )=28.143     E(CDIH)=32.819     E(NOE )=17.912     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1639.190        E(kin)=815.793       temperature=1017.412   |
 | Etotal =823.397    grad(E)=64.582     E(BOND)=269.526    E(ANGL)=386.776    |
 | E(IMPR)=93.072     E(VDW )=27.630     E(CDIH)=31.368     E(NOE )=15.025     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1619.120        E(kin)=782.938       temperature=976.437    |
 | Etotal =836.182    grad(E)=64.991     E(BOND)=256.780    E(ANGL)=420.379    |
 | E(IMPR)=74.628     E(VDW )=24.898     E(CDIH)=38.246     E(NOE )=21.253     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1588.137        E(kin)=816.515       temperature=1018.312   |
 | Etotal =771.623    grad(E)=66.742     E(BOND)=272.182    E(ANGL)=350.705    |
 | E(IMPR)=71.277     E(VDW )=23.764     E(CDIH)=39.471     E(NOE )=14.223     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1609.231        E(kin)=823.027       temperature=1026.434   |
 | Etotal =786.204    grad(E)=62.390     E(BOND)=261.167    E(ANGL)=356.746    |
 | E(IMPR)=90.452     E(VDW )=22.117     E(CDIH)=32.236     E(NOE )=23.486     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1613.291        E(kin)=794.679       temperature=991.079    |
 | Etotal =818.613    grad(E)=62.525     E(BOND)=226.879    E(ANGL)=406.581    |
 | E(IMPR)=110.283    E(VDW )=23.317     E(CDIH)=34.105     E(NOE )=17.447     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1640.630        E(kin)=816.760       temperature=1018.618   |
 | Etotal =823.870    grad(E)=65.280     E(BOND)=241.650    E(ANGL)=379.979    |
 | E(IMPR)=115.355    E(VDW )=22.017     E(CDIH)=33.264     E(NOE )=31.605     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1615.775        E(kin)=779.154       temperature=971.718    |
 | Etotal =836.621    grad(E)=63.685     E(BOND)=229.934    E(ANGL)=425.642    |
 | E(IMPR)=110.776    E(VDW )=20.782     E(CDIH)=21.955     E(NOE )=27.532     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1642.903        E(kin)=815.882       temperature=1017.522   |
 | Etotal =827.021    grad(E)=64.620     E(BOND)=268.277    E(ANGL)=417.252    |
 | E(IMPR)=80.087     E(VDW )=20.392     E(CDIH)=27.727     E(NOE )=13.287     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1602.625        E(kin)=822.423       temperature=1025.680   |
 | Etotal =780.203    grad(E)=63.212     E(BOND)=247.990    E(ANGL)=379.221    |
 | E(IMPR)=83.487     E(VDW )=21.200     E(CDIH)=27.421     E(NOE )=20.883     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1593.351        E(kin)=794.037       temperature=990.278    |
 | Etotal =799.314    grad(E)=63.078     E(BOND)=251.845    E(ANGL)=392.624    |
 | E(IMPR)=98.218     E(VDW )=21.969     E(CDIH)=26.624     E(NOE )=8.034      |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1619.007        E(kin)=805.952       temperature=1005.139   |
 | Etotal =813.054    grad(E)=64.702     E(BOND)=276.416    E(ANGL)=384.523    |
 | E(IMPR)=91.641     E(VDW )=23.001     E(CDIH)=19.683     E(NOE )=17.792     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1572.883        E(kin)=833.504       temperature=1039.500   |
 | Etotal =739.379    grad(E)=62.231     E(BOND)=251.535    E(ANGL)=351.942    |
 | E(IMPR)=81.413     E(VDW )=24.063     E(CDIH)=14.990     E(NOE )=15.436     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1608.069        E(kin)=853.585       temperature=1064.544   |
 | Etotal =754.484    grad(E)=63.684     E(BOND)=254.813    E(ANGL)=345.893    |
 | E(IMPR)=85.612     E(VDW )=24.401     E(CDIH)=15.078     E(NOE )=28.686     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1612.421        E(kin)=729.390       temperature=909.655    |
 | Etotal =883.031    grad(E)=67.668     E(BOND)=300.834    E(ANGL)=405.776    |
 | E(IMPR)=107.310    E(VDW )=24.453     E(CDIH)=25.169     E(NOE )=19.488     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1612.015        E(kin)=836.100       temperature=1042.738   |
 | Etotal =775.914    grad(E)=64.755     E(BOND)=265.344    E(ANGL)=354.049    |
 | E(IMPR)=96.750     E(VDW )=23.424     E(CDIH)=25.043     E(NOE )=11.305     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1603.791        E(kin)=798.874       temperature=996.312    |
 | Etotal =804.917    grad(E)=64.522     E(BOND)=245.936    E(ANGL)=415.643    |
 | E(IMPR)=87.542     E(VDW )=23.719     E(CDIH)=16.295     E(NOE )=15.782     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1597.751        E(kin)=829.822       temperature=1034.908   |
 | Etotal =767.929    grad(E)=61.763     E(BOND)=268.609    E(ANGL)=349.066    |
 | E(IMPR)=95.425     E(VDW )=21.972     E(CDIH)=18.822     E(NOE )=14.035     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1608.539        E(kin)=815.244       temperature=1016.727   |
 | Etotal =793.296    grad(E)=63.924     E(BOND)=246.911    E(ANGL)=403.167    |
 | E(IMPR)=89.583     E(VDW )=19.893     E(CDIH)=19.144     E(NOE )=14.596     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1563.112        E(kin)=772.275       temperature=963.139    |
 | Etotal =790.837    grad(E)=64.813     E(BOND)=259.836    E(ANGL)=385.397    |
 | E(IMPR)=84.524     E(VDW )=17.547     E(CDIH)=16.254     E(NOE )=27.279     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1604.949        E(kin)=775.757       temperature=967.482    |
 | Etotal =829.191    grad(E)=67.665     E(BOND)=286.292    E(ANGL)=394.061    |
 | E(IMPR)=88.169     E(VDW )=17.738     E(CDIH)=27.331     E(NOE )=15.601     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1615.452        E(kin)=748.366       temperature=933.321    |
 | Etotal =867.086    grad(E)=67.867     E(BOND)=263.146    E(ANGL)=430.328    |
 | E(IMPR)=110.119    E(VDW )=20.189     E(CDIH)=28.990     E(NOE )=14.314     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1593.194        E(kin)=835.077       temperature=1041.462   |
 | Etotal =758.116    grad(E)=61.427     E(BOND)=247.525    E(ANGL)=369.764    |
 | E(IMPR)=75.938     E(VDW )=22.123     E(CDIH)=21.125     E(NOE )=21.642     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1607.433        E(kin)=809.733       temperature=1009.855   |
 | Etotal =797.700    grad(E)=64.682     E(BOND)=278.752    E(ANGL)=365.604    |
 | E(IMPR)=86.350     E(VDW )=24.351     E(CDIH)=26.763     E(NOE )=15.881     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1611.850        E(kin)=797.777       temperature=994.943    |
 | Etotal =814.073    grad(E)=65.287     E(BOND)=293.549    E(ANGL)=372.293    |
 | E(IMPR)=77.855     E(VDW )=24.974     E(CDIH)=26.337     E(NOE )=19.064     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1590.340        E(kin)=787.100       temperature=981.628    |
 | Etotal =803.239    grad(E)=64.828     E(BOND)=246.008    E(ANGL)=411.227    |
 | E(IMPR)=83.591     E(VDW )=25.176     E(CDIH)=21.826     E(NOE )=15.411     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1578.537        E(kin)=792.127       temperature=987.898    |
 | Etotal =786.409    grad(E)=66.119     E(BOND)=237.617    E(ANGL)=406.861    |
 | E(IMPR)=83.316     E(VDW )=22.781     E(CDIH)=20.787     E(NOE )=15.047     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1573.027        E(kin)=782.264       temperature=975.597    |
 | Etotal =790.763    grad(E)=67.038     E(BOND)=266.284    E(ANGL)=380.865    |
 | E(IMPR)=79.734     E(VDW )=21.616     E(CDIH)=18.926     E(NOE )=23.337     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1598.777        E(kin)=819.383       temperature=1021.889   |
 | Etotal =779.394    grad(E)=64.415     E(BOND)=266.009    E(ANGL)=389.221    |
 | E(IMPR)=66.811     E(VDW )=20.680     E(CDIH)=13.818     E(NOE )=22.857     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1576.857        E(kin)=837.300       temperature=1044.234   |
 | Etotal =739.558    grad(E)=63.762     E(BOND)=250.945    E(ANGL)=369.848    |
 | E(IMPR)=73.324     E(VDW )=18.629     E(CDIH)=10.283     E(NOE )=16.528     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1592.956        E(kin)=812.646       temperature=1013.487   |
 | Etotal =780.310    grad(E)=66.509     E(BOND)=264.632    E(ANGL)=392.734    |
 | E(IMPR)=72.153     E(VDW )=17.953     E(CDIH)=12.787     E(NOE )=20.051     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1597.580        E(kin)=785.937       temperature=980.177    |
 | Etotal =811.644    grad(E)=64.751     E(BOND)=231.265    E(ANGL)=407.329    |
 | E(IMPR)=102.452    E(VDW )=17.985     E(CDIH)=24.776     E(NOE )=27.836     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1622.987        E(kin)=794.079       temperature=990.331    |
 | Etotal =828.909    grad(E)=67.082     E(BOND)=303.857    E(ANGL)=383.055    |
 | E(IMPR)=84.479     E(VDW )=16.533     E(CDIH)=21.774     E(NOE )=19.212     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1598.107        E(kin)=860.988       temperature=1073.777   |
 | Etotal =737.119    grad(E)=65.099     E(BOND)=260.213    E(ANGL)=339.123    |
 | E(IMPR)=78.920     E(VDW )=14.281     E(CDIH)=18.241     E(NOE )=26.341     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1616.041        E(kin)=805.634       temperature=1004.743   |
 | Etotal =810.406    grad(E)=69.541     E(BOND)=311.415    E(ANGL)=349.496    |
 | E(IMPR)=92.577     E(VDW )=14.099     E(CDIH)=15.846     E(NOE )=26.974     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1584.229        E(kin)=803.235       temperature=1001.751   |
 | Etotal =780.994    grad(E)=67.655     E(BOND)=265.428    E(ANGL)=371.205    |
 | E(IMPR)=86.704     E(VDW )=13.671     E(CDIH)=20.368     E(NOE )=23.618     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1599.732        E(kin)=801.817       temperature=999.982    |
 | Etotal =797.915    grad(E)=65.880     E(BOND)=247.821    E(ANGL)=396.787    |
 | E(IMPR)=88.544     E(VDW )=15.635     E(CDIH)=27.745     E(NOE )=21.383     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1631.142        E(kin)=828.348       temperature=1033.069   |
 | Etotal =802.794    grad(E)=65.322     E(BOND)=240.439    E(ANGL)=399.754    |
 | E(IMPR)=88.555     E(VDW )=16.862     E(CDIH)=24.149     E(NOE )=33.035     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1607.833        E(kin)=794.621       temperature=991.007    |
 | Etotal =813.212    grad(E)=65.575     E(BOND)=239.843    E(ANGL)=423.742    |
 | E(IMPR)=80.551     E(VDW )=17.282     E(CDIH)=19.976     E(NOE )=31.818     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1600.078        E(kin)=802.372       temperature=1000.674   |
 | Etotal =797.706    grad(E)=66.618     E(BOND)=249.713    E(ANGL)=389.745    |
 | E(IMPR)=81.901     E(VDW )=17.945     E(CDIH)=28.425     E(NOE )=29.977     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1628.752        E(kin)=814.562       temperature=1015.876   |
 | Etotal =814.190    grad(E)=65.184     E(BOND)=243.776    E(ANGL)=411.042    |
 | E(IMPR)=66.349     E(VDW )=17.821     E(CDIH)=28.718     E(NOE )=46.484     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1622.373        E(kin)=747.477       temperature=932.212    |
 | Etotal =874.896    grad(E)=70.032     E(BOND)=319.492    E(ANGL)=405.334    |
 | E(IMPR)=77.781     E(VDW )=17.511     E(CDIH)=21.746     E(NOE )=33.032     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1618.756        E(kin)=789.571       temperature=984.709    |
 | Etotal =829.186    grad(E)=67.590     E(BOND)=290.740    E(ANGL)=388.853    |
 | E(IMPR)=76.427     E(VDW )=16.043     E(CDIH)=28.824     E(NOE )=28.299     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1627.229        E(kin)=799.472       temperature=997.057    |
 | Etotal =827.757    grad(E)=66.231     E(BOND)=251.613    E(ANGL)=415.383    |
 | E(IMPR)=91.640     E(VDW )=16.624     E(CDIH)=20.041     E(NOE )=32.455     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1589.561        E(kin)=818.501       temperature=1020.790   |
 | Etotal =771.060    grad(E)=64.187     E(BOND)=237.704    E(ANGL)=386.127    |
 | E(IMPR)=81.943     E(VDW )=16.645     E(CDIH)=21.008     E(NOE )=27.633     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1603.840        E(kin)=811.310       temperature=1011.821   |
 | Etotal =792.529    grad(E)=66.389     E(BOND)=293.564    E(ANGL)=365.745    |
 | E(IMPR)=80.457     E(VDW )=15.563     E(CDIH)=15.562     E(NOE )=21.637     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1595.492        E(kin)=793.131       temperature=989.149    |
 | Etotal =802.361    grad(E)=65.524     E(BOND)=271.707    E(ANGL)=405.361    |
 | E(IMPR)=84.862     E(VDW )=15.683     E(CDIH)=11.362     E(NOE )=13.386     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1594.624        E(kin)=816.539       temperature=1018.342   |
 | Etotal =778.086    grad(E)=67.010     E(BOND)=256.279    E(ANGL)=366.234    |
 | E(IMPR)=87.849     E(VDW )=14.169     E(CDIH)=27.336     E(NOE )=26.218     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1605.287        E(kin)=811.645       temperature=1012.239   |
 | Etotal =793.642    grad(E)=64.200     E(BOND)=298.391    E(ANGL)=361.888    |
 | E(IMPR)=72.378     E(VDW )=14.346     E(CDIH)=22.909     E(NOE )=23.730     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1611.010        E(kin)=812.036       temperature=1012.727   |
 | Etotal =798.973    grad(E)=66.935     E(BOND)=251.837    E(ANGL)=424.069    |
 | E(IMPR)=70.932     E(VDW )=16.729     E(CDIH)=16.254     E(NOE )=19.152     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1609.656        E(kin)=797.119       temperature=994.123    |
 | Etotal =812.537    grad(E)=65.766     E(BOND)=272.240    E(ANGL)=401.885    |
 | E(IMPR)=79.046     E(VDW )=17.594     E(CDIH)=16.008     E(NOE )=25.765     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1594.467        E(kin)=807.674       temperature=1007.286   |
 | Etotal =786.793    grad(E)=65.212     E(BOND)=228.672    E(ANGL)=404.477    |
 | E(IMPR)=83.462     E(VDW )=15.380     E(CDIH)=21.253     E(NOE )=33.549     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1600.375        E(kin)=814.322       temperature=1015.577   |
 | Etotal =786.053    grad(E)=63.881     E(BOND)=240.376    E(ANGL)=394.170    |
 | E(IMPR)=101.502    E(VDW )=15.714     E(CDIH)=14.164     E(NOE )=20.128     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1611.342        E(kin)=826.510       temperature=1030.778   |
 | Etotal =784.832    grad(E)=64.696     E(BOND)=258.999    E(ANGL)=380.837    |
 | E(IMPR)=89.007     E(VDW )=15.516     E(CDIH)=14.484     E(NOE )=25.989     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1599.233        E(kin)=801.121       temperature=999.114    |
 | Etotal =798.112    grad(E)=63.752     E(BOND)=257.978    E(ANGL)=389.325    |
 | E(IMPR)=90.638     E(VDW )=15.375     E(CDIH)=11.206     E(NOE )=33.591     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1662.158        E(kin)=783.750       temperature=977.449    |
 | Etotal =878.408    grad(E)=67.170     E(BOND)=276.969    E(ANGL)=442.365    |
 | E(IMPR)=94.161     E(VDW )=18.264     E(CDIH)=13.003     E(NOE )=33.646     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1609.131        E(kin)=837.761       temperature=1044.810   |
 | Etotal =771.369    grad(E)=62.975     E(BOND)=232.448    E(ANGL)=382.879    |
 | E(IMPR)=95.205     E(VDW )=18.135     E(CDIH)=15.419     E(NOE )=27.284     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1589.931        E(kin)=740.554       temperature=923.578    |
 | Etotal =849.377    grad(E)=66.962     E(BOND)=279.085    E(ANGL)=414.098    |
 | E(IMPR)=100.018    E(VDW )=18.326     E(CDIH)=16.858     E(NOE )=20.992     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1615.627        E(kin)=804.940       temperature=1003.876   |
 | Etotal =810.687    grad(E)=67.602     E(BOND)=268.889    E(ANGL)=400.493    |
 | E(IMPR)=85.047     E(VDW )=18.232     E(CDIH)=12.810     E(NOE )=25.215     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1609.425        E(kin)=815.174       temperature=1016.640   |
 | Etotal =794.251    grad(E)=65.953     E(BOND)=234.971    E(ANGL)=416.409    |
 | E(IMPR)=70.181     E(VDW )=18.303     E(CDIH)=18.190     E(NOE )=36.197     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1632.380        E(kin)=809.253       temperature=1009.255   |
 | Etotal =823.128    grad(E)=65.290     E(BOND)=258.271    E(ANGL)=404.300    |
 | E(IMPR)=94.475     E(VDW )=20.301     E(CDIH)=13.281     E(NOE )=32.501     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1593.768        E(kin)=806.297       temperature=1005.569   |
 | Etotal =787.471    grad(E)=64.434     E(BOND)=286.302    E(ANGL)=365.249    |
 | E(IMPR)=82.626     E(VDW )=21.232     E(CDIH)=8.071      E(NOE )=23.992     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1571.235        E(kin)=800.913       temperature=998.855    |
 | Etotal =770.322    grad(E)=64.910     E(BOND)=286.299    E(ANGL)=376.107    |
 | E(IMPR)=58.492     E(VDW )=20.925     E(CDIH)=15.004     E(NOE )=13.496     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1616.801        E(kin)=774.830       temperature=966.325    |
 | Etotal =841.971    grad(E)=65.784     E(BOND)=289.471    E(ANGL)=419.417    |
 | E(IMPR)=75.828     E(VDW )=19.271     E(CDIH)=17.972     E(NOE )=20.012     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1585.951        E(kin)=823.909       temperature=1027.534   |
 | Etotal =762.042    grad(E)=64.947     E(BOND)=263.979    E(ANGL)=354.267    |
 | E(IMPR)=87.442     E(VDW )=18.624     E(CDIH)=12.554     E(NOE )=25.176     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1615.238        E(kin)=824.864       temperature=1028.725   |
 | Etotal =790.374    grad(E)=65.004     E(BOND)=287.000    E(ANGL)=365.718    |
 | E(IMPR)=72.546     E(VDW )=17.896     E(CDIH)=18.601     E(NOE )=28.612     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1618.442        E(kin)=817.134       temperature=1019.085   |
 | Etotal =801.307    grad(E)=65.628     E(BOND)=260.397    E(ANGL)=385.062    |
 | E(IMPR)=80.585     E(VDW )=16.416     E(CDIH)=25.069     E(NOE )=33.778     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1606.871        E(kin)=832.781       temperature=1038.598   |
 | Etotal =774.090    grad(E)=64.788     E(BOND)=249.832    E(ANGL)=363.835    |
 | E(IMPR)=96.558     E(VDW )=17.267     E(CDIH)=23.263     E(NOE )=23.336     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1616.285        E(kin)=773.229       temperature=964.328    |
 | Etotal =843.056    grad(E)=67.553     E(BOND)=289.677    E(ANGL)=392.236    |
 | E(IMPR)=100.503    E(VDW )=17.383     E(CDIH)=22.297     E(NOE )=20.960     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1596.915        E(kin)=775.827       temperature=967.569    |
 | Etotal =821.088    grad(E)=67.739     E(BOND)=311.107    E(ANGL)=384.786    |
 | E(IMPR)=70.603     E(VDW )=15.802     E(CDIH)=23.916     E(NOE )=14.873     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1614.069        E(kin)=774.923       temperature=966.441    |
 | Etotal =839.146    grad(E)=67.576     E(BOND)=292.509    E(ANGL)=420.008    |
 | E(IMPR)=71.173     E(VDW )=14.946     E(CDIH)=21.264     E(NOE )=19.246     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1586.018        E(kin)=800.724       temperature=998.619    |
 | Etotal =785.294    grad(E)=66.745     E(BOND)=267.346    E(ANGL)=396.994    |
 | E(IMPR)=78.789     E(VDW )=14.857     E(CDIH)=17.421     E(NOE )=9.887      |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1579.846        E(kin)=772.524       temperature=963.449    |
 | Etotal =807.322    grad(E)=67.394     E(BOND)=293.468    E(ANGL)=386.916    |
 | E(IMPR)=73.432     E(VDW )=15.040     E(CDIH)=17.063     E(NOE )=21.404     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1630.001        E(kin)=807.240       temperature=1006.745   |
 | Etotal =822.761    grad(E)=68.014     E(BOND)=292.214    E(ANGL)=385.718    |
 | E(IMPR)=79.188     E(VDW )=15.007     E(CDIH)=20.325     E(NOE )=30.308     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1636.390        E(kin)=801.377       temperature=999.433    |
 | Etotal =835.013    grad(E)=69.403     E(BOND)=294.896    E(ANGL)=403.709    |
 | E(IMPR)=64.372     E(VDW )=13.450     E(CDIH)=15.388     E(NOE )=43.198     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1608.859        E(kin)=794.976       temperature=991.450    |
 | Etotal =813.883    grad(E)=67.120     E(BOND)=234.202    E(ANGL)=438.538    |
 | E(IMPR)=89.028     E(VDW )=14.178     E(CDIH)=16.915     E(NOE )=21.023     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1614.097        E(kin)=755.800       temperature=942.592    |
 | Etotal =858.297    grad(E)=67.242     E(BOND)=311.478    E(ANGL)=404.047    |
 | E(IMPR)=82.348     E(VDW )=14.688     E(CDIH)=28.773     E(NOE )=16.963     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1602.987        E(kin)=807.616       temperature=1007.214   |
 | Etotal =795.371    grad(E)=68.090     E(BOND)=272.223    E(ANGL)=367.800    |
 | E(IMPR)=89.224     E(VDW )=17.270     E(CDIH)=27.264     E(NOE )=21.589     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1615.696        E(kin)=770.456       temperature=960.871    |
 | Etotal =845.240    grad(E)=70.003     E(BOND)=297.597    E(ANGL)=399.055    |
 | E(IMPR)=78.351     E(VDW )=18.390     E(CDIH)=33.581     E(NOE )=18.265     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1610.299        E(kin)=829.442       temperature=1034.434   |
 | Etotal =780.857    grad(E)=68.473     E(BOND)=285.016    E(ANGL)=341.641    |
 | E(IMPR)=86.460     E(VDW )=20.505     E(CDIH)=27.582     E(NOE )=19.654     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1602.154        E(kin)=794.867       temperature=991.314    |
 | Etotal =807.287    grad(E)=66.867     E(BOND)=277.185    E(ANGL)=372.910    |
 | E(IMPR)=84.956     E(VDW )=21.914     E(CDIH)=23.847     E(NOE )=26.475     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1602.396        E(kin)=801.398       temperature=999.460    |
 | Etotal =800.998    grad(E)=69.954     E(BOND)=309.779    E(ANGL)=345.944    |
 | E(IMPR)=79.948     E(VDW )=22.450     E(CDIH)=24.669     E(NOE )=18.207     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1607.400        E(kin)=776.693       temperature=968.649    |
 | Etotal =830.707    grad(E)=68.787     E(BOND)=303.322    E(ANGL)=371.219    |
 | E(IMPR)=80.511     E(VDW )=23.144     E(CDIH)=24.836     E(NOE )=27.675     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1637.303        E(kin)=768.020       temperature=957.832    |
 | Etotal =869.284    grad(E)=68.855     E(BOND)=314.704    E(ANGL)=397.917    |
 | E(IMPR)=86.438     E(VDW )=24.942     E(CDIH)=20.587     E(NOE )=24.695     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1653.687        E(kin)=824.916       temperature=1028.790   |
 | Etotal =828.771    grad(E)=68.229     E(BOND)=298.454    E(ANGL)=379.938    |
 | E(IMPR)=80.059     E(VDW )=26.724     E(CDIH)=26.238     E(NOE )=17.359     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1616.851        E(kin)=795.770       temperature=992.440    |
 | Etotal =821.081    grad(E)=69.859     E(BOND)=314.208    E(ANGL)=378.240    |
 | E(IMPR)=63.052     E(VDW )=25.564     E(CDIH)=16.095     E(NOE )=23.922     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1630.778        E(kin)=784.883       temperature=978.862    |
 | Etotal =845.895    grad(E)=68.885     E(BOND)=295.623    E(ANGL)=403.365    |
 | E(IMPR)=82.173     E(VDW )=24.184     E(CDIH)=20.281     E(NOE )=20.269     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1620.525        E(kin)=809.057       temperature=1009.011   |
 | Etotal =811.468    grad(E)=66.909     E(BOND)=306.950    E(ANGL)=354.448    |
 | E(IMPR)=75.539     E(VDW )=23.299     E(CDIH)=28.196     E(NOE )=23.035     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1625.595        E(kin)=838.735       temperature=1046.024   |
 | Etotal =786.859    grad(E)=68.136     E(BOND)=278.869    E(ANGL)=378.217    |
 | E(IMPR)=67.656     E(VDW )=22.712     E(CDIH)=19.368     E(NOE )=20.038     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1586.108        E(kin)=821.568       temperature=1024.615   |
 | Etotal =764.539    grad(E)=63.551     E(BOND)=258.661    E(ANGL)=360.397    |
 | E(IMPR)=82.370     E(VDW )=20.846     E(CDIH)=18.326     E(NOE )=23.940     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1611.300        E(kin)=803.211       temperature=1001.720   |
 | Etotal =808.090    grad(E)=66.725     E(BOND)=280.723    E(ANGL)=372.163    |
 | E(IMPR)=89.022     E(VDW )=20.657     E(CDIH)=25.751     E(NOE )=19.773     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1618.895        E(kin)=825.111       temperature=1029.033   |
 | Etotal =793.784    grad(E)=69.217     E(BOND)=293.041    E(ANGL)=357.926    |
 | E(IMPR)=89.960     E(VDW )=19.720     E(CDIH)=21.212     E(NOE )=11.925     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1589.787        E(kin)=799.456       temperature=997.037    |
 | Etotal =790.331    grad(E)=65.197     E(BOND)=258.550    E(ANGL)=406.426    |
 | E(IMPR)=71.232     E(VDW )=21.023     E(CDIH)=22.716     E(NOE )=10.384     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1607.706        E(kin)=749.003       temperature=934.116    |
 | Etotal =858.702    grad(E)=69.919     E(BOND)=290.719    E(ANGL)=424.474    |
 | E(IMPR)=77.299     E(VDW )=21.168     E(CDIH)=35.393     E(NOE )=9.650      |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1646.413        E(kin)=834.193       temperature=1040.359   |
 | Etotal =812.220    grad(E)=67.637     E(BOND)=268.380    E(ANGL)=394.879    |
 | E(IMPR)=76.726     E(VDW )=24.021     E(CDIH)=34.347     E(NOE )=13.867     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1646.092        E(kin)=840.085       temperature=1047.708   |
 | Etotal =806.007    grad(E)=67.846     E(BOND)=277.681    E(ANGL)=393.291    |
 | E(IMPR)=62.570     E(VDW )=23.218     E(CDIH)=33.053     E(NOE )=16.193     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1629.796        E(kin)=830.104       temperature=1035.260   |
 | Etotal =799.691    grad(E)=65.431     E(BOND)=253.046    E(ANGL)=400.286    |
 | E(IMPR)=74.950     E(VDW )=24.153     E(CDIH)=36.557     E(NOE )=10.700     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1641.177        E(kin)=800.434       temperature=998.257    |
 | Etotal =840.743    grad(E)=66.341     E(BOND)=288.243    E(ANGL)=380.755    |
 | E(IMPR)=91.530     E(VDW )=25.097     E(CDIH)=31.420     E(NOE )=23.698     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1666.020        E(kin)=805.420       temperature=1004.475   |
 | Etotal =860.600    grad(E)=66.912     E(BOND)=265.574    E(ANGL)=424.218    |
 | E(IMPR)=96.270     E(VDW )=25.087     E(CDIH)=25.076     E(NOE )=24.375     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1668.118        E(kin)=721.679       temperature=900.038    |
 | Etotal =946.439    grad(E)=72.565     E(BOND)=350.339    E(ANGL)=428.669    |
 | E(IMPR)=94.567     E(VDW )=24.911     E(CDIH)=28.090     E(NOE )=19.863     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1614.815        E(kin)=858.968       temperature=1071.258   |
 | Etotal =755.846    grad(E)=63.778     E(BOND)=267.496    E(ANGL)=346.587    |
 | E(IMPR)=65.759     E(VDW )=23.120     E(CDIH)=30.174     E(NOE )=22.710     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1637.186        E(kin)=843.689       temperature=1052.202   |
 | Etotal =793.497    grad(E)=65.860     E(BOND)=253.681    E(ANGL)=396.184    |
 | E(IMPR)=61.552     E(VDW )=22.797     E(CDIH)=37.570     E(NOE )=21.714     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1625.272        E(kin)=782.751       temperature=976.204    |
 | Etotal =842.520    grad(E)=67.368     E(BOND)=293.081    E(ANGL)=419.001    |
 | E(IMPR)=65.416     E(VDW )=23.316     E(CDIH)=32.870     E(NOE )=8.836      |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1615.669        E(kin)=782.478       temperature=975.864    |
 | Etotal =833.190    grad(E)=67.614     E(BOND)=281.827    E(ANGL)=397.025    |
 | E(IMPR)=89.239     E(VDW )=22.011     E(CDIH)=30.866     E(NOE )=12.223     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1622.520        E(kin)=831.469       temperature=1036.962   |
 | Etotal =791.051    grad(E)=66.451     E(BOND)=270.502    E(ANGL)=371.846    |
 | E(IMPR)=83.403     E(VDW )=20.844     E(CDIH)=34.068     E(NOE )=10.389     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1614.695        E(kin)=801.121       temperature=999.114    |
 | Etotal =813.574    grad(E)=67.079     E(BOND)=310.505    E(ANGL)=372.348    |
 | E(IMPR)=70.710     E(VDW )=20.179     E(CDIH)=32.080     E(NOE )=7.752      |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1617.724        E(kin)=772.351       temperature=963.234    |
 | Etotal =845.373    grad(E)=69.791     E(BOND)=283.510    E(ANGL)=427.437    |
 | E(IMPR)=78.008     E(VDW )=18.951     E(CDIH)=23.589     E(NOE )=13.879     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1594.412        E(kin)=796.234       temperature=993.020    |
 | Etotal =798.178    grad(E)=68.595     E(BOND)=279.283    E(ANGL)=384.451    |
 | E(IMPR)=76.829     E(VDW )=19.959     E(CDIH)=21.049     E(NOE )=16.607     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2932.508        E(kin)=791.187       temperature=986.725    |
 | Etotal =2141.321   grad(E)=173.978    E(BOND)=246.268    E(ANGL)=1044.240   |
 | E(IMPR)=786.579    E(VDW )=20.611     E(CDIH)=21.550     E(NOE )=22.073     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1833.540        E(kin)=901.624       temperature=1124.456   |
 | Etotal =931.916    grad(E)=110.565    E(BOND)=273.744    E(ANGL)=387.290    |
 | E(IMPR)=194.396    E(VDW )=20.760     E(CDIH)=34.048     E(NOE )=21.678     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1738.994        E(kin)=788.081       temperature=982.852    |
 | Etotal =950.913    grad(E)=103.529    E(BOND)=315.162    E(ANGL)=394.293    |
 | E(IMPR)=178.243    E(VDW )=19.095     E(CDIH)=25.193     E(NOE )=18.928     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1733.335        E(kin)=821.831       temperature=1024.942   |
 | Etotal =911.504    grad(E)=102.853    E(BOND)=295.288    E(ANGL)=398.378    |
 | E(IMPR)=159.317    E(VDW )=18.987     E(CDIH)=23.572     E(NOE )=15.961     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1747.480        E(kin)=747.756       temperature=932.559    |
 | Etotal =999.725    grad(E)=108.911    E(BOND)=309.302    E(ANGL)=471.215    |
 | E(IMPR)=144.835    E(VDW )=18.541     E(CDIH)=25.280     E(NOE )=30.553     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1746.128        E(kin)=769.013       temperature=959.070    |
 | Etotal =977.115    grad(E)=108.393    E(BOND)=256.688    E(ANGL)=448.197    |
 | E(IMPR)=211.269    E(VDW )=19.761     E(CDIH)=26.796     E(NOE )=14.403     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1741.219        E(kin)=796.026       temperature=992.759    |
 | Etotal =945.193    grad(E)=107.330    E(BOND)=259.008    E(ANGL)=459.581    |
 | E(IMPR)=162.774    E(VDW )=20.774     E(CDIH)=23.216     E(NOE )=19.839     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1742.850        E(kin)=863.540       temperature=1076.960   |
 | Etotal =879.310    grad(E)=105.422    E(BOND)=282.337    E(ANGL)=375.018    |
 | E(IMPR)=159.898    E(VDW )=18.188     E(CDIH)=22.639     E(NOE )=21.230     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1731.926        E(kin)=794.772       temperature=991.196    |
 | Etotal =937.154    grad(E)=107.243    E(BOND)=283.920    E(ANGL)=438.373    |
 | E(IMPR)=148.329    E(VDW )=18.250     E(CDIH)=21.887     E(NOE )=26.394     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1706.923        E(kin)=813.567       temperature=1014.635   |
 | Etotal =893.357    grad(E)=100.398    E(BOND)=286.001    E(ANGL)=417.843    |
 | E(IMPR)=135.905    E(VDW )=18.877     E(CDIH)=24.115     E(NOE )=10.616     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1762.302        E(kin)=805.563       temperature=1004.653   |
 | Etotal =956.739    grad(E)=109.717    E(BOND)=329.578    E(ANGL)=409.402    |
 | E(IMPR)=155.695    E(VDW )=18.557     E(CDIH)=26.597     E(NOE )=16.911     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1715.789        E(kin)=817.809       temperature=1019.926   |
 | Etotal =897.980    grad(E)=100.251    E(BOND)=289.868    E(ANGL)=396.772    |
 | E(IMPR)=144.460    E(VDW )=18.601     E(CDIH)=23.849     E(NOE )=24.430     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1737.322        E(kin)=777.244       temperature=969.336    |
 | Etotal =960.078    grad(E)=104.376    E(BOND)=315.674    E(ANGL)=447.289    |
 | E(IMPR)=132.052    E(VDW )=19.311     E(CDIH)=31.919     E(NOE )=13.832     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1750.255        E(kin)=764.034       temperature=952.860    |
 | Etotal =986.221    grad(E)=111.551    E(BOND)=337.668    E(ANGL)=408.685    |
 | E(IMPR)=179.563    E(VDW )=19.483     E(CDIH)=26.701     E(NOE )=14.120     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1738.155        E(kin)=787.567       temperature=982.210    |
 | Etotal =950.588    grad(E)=105.373    E(BOND)=285.293    E(ANGL)=439.224    |
 | E(IMPR)=161.614    E(VDW )=18.716     E(CDIH)=23.357     E(NOE )=22.384     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1746.815        E(kin)=780.712       temperature=973.660    |
 | Etotal =966.103    grad(E)=110.026    E(BOND)=280.531    E(ANGL)=439.622    |
 | E(IMPR)=169.427    E(VDW )=19.991     E(CDIH)=26.212     E(NOE )=30.319     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1745.688        E(kin)=802.386       temperature=1000.692   |
 | Etotal =943.302    grad(E)=102.847    E(BOND)=340.597    E(ANGL)=401.512    |
 | E(IMPR)=138.649    E(VDW )=22.030     E(CDIH)=21.184     E(NOE )=19.331     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1725.406        E(kin)=821.478       temperature=1024.501   |
 | Etotal =903.928    grad(E)=103.746    E(BOND)=304.794    E(ANGL)=438.910    |
 | E(IMPR)=104.489    E(VDW )=21.489     E(CDIH)=17.043     E(NOE )=17.204     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1741.164        E(kin)=862.971       temperature=1076.250   |
 | Etotal =878.193    grad(E)=98.502     E(BOND)=265.556    E(ANGL)=415.078    |
 | E(IMPR)=146.161    E(VDW )=21.689     E(CDIH)=21.222     E(NOE )=8.486      |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1734.792        E(kin)=787.646       temperature=982.309    |
 | Etotal =947.146    grad(E)=109.211    E(BOND)=267.075    E(ANGL)=435.355    |
 | E(IMPR)=181.145    E(VDW )=21.432     E(CDIH)=24.253     E(NOE )=17.885     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1719.124        E(kin)=809.507       temperature=1009.573   |
 | Etotal =909.617    grad(E)=104.446    E(BOND)=286.267    E(ANGL)=423.940    |
 | E(IMPR)=144.452    E(VDW )=19.802     E(CDIH)=18.685     E(NOE )=16.470     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1718.415        E(kin)=755.636       temperature=942.388    |
 | Etotal =962.779    grad(E)=106.865    E(BOND)=335.470    E(ANGL)=454.906    |
 | E(IMPR)=110.506    E(VDW )=19.872     E(CDIH)=20.317     E(NOE )=21.709     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1710.161        E(kin)=833.222       temperature=1039.149   |
 | Etotal =876.939    grad(E)=101.066    E(BOND)=279.598    E(ANGL)=410.351    |
 | E(IMPR)=127.130    E(VDW )=22.183     E(CDIH)=23.893     E(NOE )=13.783     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1727.948        E(kin)=822.589       temperature=1025.887   |
 | Etotal =905.359    grad(E)=104.064    E(BOND)=292.924    E(ANGL)=412.757    |
 | E(IMPR)=145.042    E(VDW )=21.921     E(CDIH)=18.740     E(NOE )=13.976     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1714.186        E(kin)=809.262       temperature=1009.267   |
 | Etotal =904.924    grad(E)=101.056    E(BOND)=295.403    E(ANGL)=446.219    |
 | E(IMPR)=109.528    E(VDW )=21.461     E(CDIH)=15.404     E(NOE )=16.909     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1707.576        E(kin)=823.481       temperature=1027.001   |
 | Etotal =884.095    grad(E)=101.809    E(BOND)=264.463    E(ANGL)=432.476    |
 | E(IMPR)=127.625    E(VDW )=20.592     E(CDIH)=17.923     E(NOE )=21.016     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1742.114        E(kin)=747.679       temperature=932.464    |
 | Etotal =994.435    grad(E)=106.817    E(BOND)=320.425    E(ANGL)=483.046    |
 | E(IMPR)=142.685    E(VDW )=21.308     E(CDIH)=16.547     E(NOE )=10.424     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1713.931        E(kin)=797.381       temperature=994.449    |
 | Etotal =916.550    grad(E)=103.717    E(BOND)=308.848    E(ANGL)=429.182    |
 | E(IMPR)=111.384    E(VDW )=19.757     E(CDIH)=20.601     E(NOE )=26.778     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1746.829        E(kin)=740.420       temperature=923.411    |
 | Etotal =1006.409   grad(E)=111.219    E(BOND)=379.016    E(ANGL)=429.311    |
 | E(IMPR)=138.658    E(VDW )=18.532     E(CDIH)=18.294     E(NOE )=22.598     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1734.497        E(kin)=782.399       temperature=975.764    |
 | Etotal =952.099    grad(E)=104.967    E(BOND)=333.656    E(ANGL)=467.918    |
 | E(IMPR)=97.302     E(VDW )=18.342     E(CDIH)=17.792     E(NOE )=17.089     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1719.062        E(kin)=852.764       temperature=1063.521   |
 | Etotal =866.298    grad(E)=97.683     E(BOND)=279.913    E(ANGL)=413.588    |
 | E(IMPR)=115.519    E(VDW )=19.524     E(CDIH)=23.477     E(NOE )=14.277     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1751.393        E(kin)=796.434       temperature=993.269    |
 | Etotal =954.959    grad(E)=106.387    E(BOND)=306.048    E(ANGL)=458.838    |
 | E(IMPR)=125.078    E(VDW )=22.278     E(CDIH)=21.960     E(NOE )=20.757     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1733.648        E(kin)=815.145       temperature=1016.603   |
 | Etotal =918.503    grad(E)=103.905    E(BOND)=266.034    E(ANGL)=494.348    |
 | E(IMPR)=103.215    E(VDW )=21.751     E(CDIH)=20.231     E(NOE )=12.923     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1714.843        E(kin)=806.887       temperature=1006.304   |
 | Etotal =907.956    grad(E)=102.547    E(BOND)=322.400    E(ANGL)=441.858    |
 | E(IMPR)=87.771     E(VDW )=23.110     E(CDIH)=19.339     E(NOE )=13.478     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1712.337        E(kin)=837.890       temperature=1044.970   |
 | Etotal =874.447    grad(E)=100.561    E(BOND)=300.411    E(ANGL)=407.036    |
 | E(IMPR)=108.892    E(VDW )=23.395     E(CDIH)=15.419     E(NOE )=19.293     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1727.809        E(kin)=817.101       temperature=1019.043   |
 | Etotal =910.708    grad(E)=104.666    E(BOND)=295.473    E(ANGL)=435.497    |
 | E(IMPR)=116.140    E(VDW )=21.495     E(CDIH)=17.422     E(NOE )=24.683     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1718.221        E(kin)=820.517       temperature=1023.304   |
 | Etotal =897.703    grad(E)=98.089     E(BOND)=296.764    E(ANGL)=401.965    |
 | E(IMPR)=133.658    E(VDW )=19.717     E(CDIH)=21.851     E(NOE )=23.749     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1711.464        E(kin)=821.904       temperature=1025.034   |
 | Etotal =889.559    grad(E)=100.248    E(BOND)=323.927    E(ANGL)=427.770    |
 | E(IMPR)=85.354     E(VDW )=20.634     E(CDIH)=18.042     E(NOE )=13.831     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1722.441        E(kin)=805.930       temperature=1005.111   |
 | Etotal =916.512    grad(E)=98.620     E(BOND)=324.701    E(ANGL)=428.360    |
 | E(IMPR)=96.735     E(VDW )=21.041     E(CDIH)=23.366     E(NOE )=22.308     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1715.377        E(kin)=840.585       temperature=1048.331   |
 | Etotal =874.792    grad(E)=98.297     E(BOND)=327.875    E(ANGL)=374.167    |
 | E(IMPR)=114.871    E(VDW )=21.768     E(CDIH)=17.872     E(NOE )=18.239     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1704.103        E(kin)=801.932       temperature=1000.125   |
 | Etotal =902.171    grad(E)=99.535     E(BOND)=302.676    E(ANGL)=447.483    |
 | E(IMPR)=97.230     E(VDW )=21.746     E(CDIH)=16.910     E(NOE )=16.125     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1713.426        E(kin)=839.047       temperature=1046.413   |
 | Etotal =874.379    grad(E)=98.504     E(BOND)=261.203    E(ANGL)=443.696    |
 | E(IMPR)=111.806    E(VDW )=23.600     E(CDIH)=20.628     E(NOE )=13.447     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1724.771        E(kin)=782.768       temperature=976.225    |
 | Etotal =942.002    grad(E)=102.770    E(BOND)=313.646    E(ANGL)=447.133    |
 | E(IMPR)=122.230    E(VDW )=23.128     E(CDIH)=16.252     E(NOE )=19.613     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1727.355        E(kin)=788.849       temperature=983.809    |
 | Etotal =938.505    grad(E)=102.437    E(BOND)=321.094    E(ANGL)=407.831    |
 | E(IMPR)=147.755    E(VDW )=22.653     E(CDIH)=16.347     E(NOE )=22.824     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1716.914        E(kin)=758.476       temperature=945.929    |
 | Etotal =958.438    grad(E)=104.295    E(BOND)=303.792    E(ANGL)=459.207    |
 | E(IMPR)=138.897    E(VDW )=21.233     E(CDIH)=13.303     E(NOE )=22.007     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1736.394        E(kin)=782.698       temperature=976.138    |
 | Etotal =953.696    grad(E)=102.567    E(BOND)=326.005    E(ANGL)=427.497    |
 | E(IMPR)=129.967    E(VDW )=21.031     E(CDIH)=20.074     E(NOE )=29.122     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1736.040        E(kin)=793.710       temperature=989.871    |
 | Etotal =942.330    grad(E)=98.068     E(BOND)=338.876    E(ANGL)=418.564    |
 | E(IMPR)=111.849    E(VDW )=20.891     E(CDIH)=24.887     E(NOE )=27.263     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1726.526        E(kin)=801.753       temperature=999.902    |
 | Etotal =924.773    grad(E)=105.489    E(BOND)=297.356    E(ANGL)=454.118    |
 | E(IMPR)=114.814    E(VDW )=21.602     E(CDIH)=16.139     E(NOE )=20.745     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1718.084        E(kin)=791.961       temperature=987.690    |
 | Etotal =926.122    grad(E)=103.093    E(BOND)=342.585    E(ANGL)=403.837    |
 | E(IMPR)=124.969    E(VDW )=21.273     E(CDIH)=17.228     E(NOE )=16.230     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1716.666        E(kin)=832.262       temperature=1037.952   |
 | Etotal =884.404    grad(E)=97.546     E(BOND)=334.779    E(ANGL)=390.614    |
 | E(IMPR)=97.985     E(VDW )=22.385     E(CDIH)=22.864     E(NOE )=15.778     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1755.673        E(kin)=795.667       temperature=992.312    |
 | Etotal =960.006    grad(E)=105.215    E(BOND)=309.271    E(ANGL)=435.453    |
 | E(IMPR)=144.542    E(VDW )=21.911     E(CDIH)=25.632     E(NOE )=23.198     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1736.706        E(kin)=854.642       temperature=1065.862   |
 | Etotal =882.063    grad(E)=102.280    E(BOND)=301.649    E(ANGL)=383.631    |
 | E(IMPR)=129.189    E(VDW )=20.586     E(CDIH)=28.221     E(NOE )=18.787     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1725.888        E(kin)=874.435       temperature=1090.548   |
 | Etotal =851.453    grad(E)=97.472     E(BOND)=298.961    E(ANGL)=357.771    |
 | E(IMPR)=124.402    E(VDW )=17.712     E(CDIH)=24.883     E(NOE )=27.725     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1748.915        E(kin)=804.866       temperature=1003.784   |
 | Etotal =944.049    grad(E)=96.519     E(BOND)=339.017    E(ANGL)=407.671    |
 | E(IMPR)=126.946    E(VDW )=18.415     E(CDIH)=23.853     E(NOE )=28.146     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1738.760        E(kin)=792.855       temperature=988.805    |
 | Etotal =945.906    grad(E)=102.876    E(BOND)=338.701    E(ANGL)=432.997    |
 | E(IMPR)=110.366    E(VDW )=17.092     E(CDIH)=23.092     E(NOE )=23.658     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1740.599        E(kin)=782.065       temperature=975.348    |
 | Etotal =958.534    grad(E)=102.876    E(BOND)=329.419    E(ANGL)=414.178    |
 | E(IMPR)=151.472    E(VDW )=19.149     E(CDIH)=23.656     E(NOE )=20.660     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1737.645        E(kin)=811.731       temperature=1012.345   |
 | Etotal =925.915    grad(E)=100.207    E(BOND)=285.068    E(ANGL)=421.164    |
 | E(IMPR)=156.471    E(VDW )=19.362     E(CDIH)=25.503     E(NOE )=18.346     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1710.283        E(kin)=787.148       temperature=981.687    |
 | Etotal =923.135    grad(E)=97.327     E(BOND)=308.683    E(ANGL)=451.287    |
 | E(IMPR)=110.648    E(VDW )=21.060     E(CDIH)=19.239     E(NOE )=12.218     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1682.812        E(kin)=850.994       temperature=1061.313   |
 | Etotal =831.818    grad(E)=92.737     E(BOND)=274.377    E(ANGL)=402.603    |
 | E(IMPR)=97.299     E(VDW )=21.316     E(CDIH)=16.154     E(NOE )=20.070     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1719.452        E(kin)=794.576       temperature=990.951    |
 | Etotal =924.876    grad(E)=98.939     E(BOND)=331.666    E(ANGL)=405.597    |
 | E(IMPR)=125.910    E(VDW )=22.852     E(CDIH)=18.828     E(NOE )=20.023     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1737.412        E(kin)=767.008       temperature=956.570    |
 | Etotal =970.404    grad(E)=100.924    E(BOND)=357.887    E(ANGL)=445.692    |
 | E(IMPR)=105.874    E(VDW )=22.693     E(CDIH)=14.698     E(NOE )=23.561     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1723.648        E(kin)=820.187       temperature=1022.892   |
 | Etotal =903.460    grad(E)=98.853     E(BOND)=322.698    E(ANGL)=405.188    |
 | E(IMPR)=121.685    E(VDW )=23.286     E(CDIH)=10.725     E(NOE )=19.878     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1736.593        E(kin)=823.109       temperature=1026.537   |
 | Etotal =913.484    grad(E)=102.141    E(BOND)=284.801    E(ANGL)=412.754    |
 | E(IMPR)=154.631    E(VDW )=21.123     E(CDIH)=12.583     E(NOE )=27.590     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1726.147        E(kin)=810.940       temperature=1011.360   |
 | Etotal =915.207    grad(E)=95.261     E(BOND)=300.680    E(ANGL)=433.575    |
 | E(IMPR)=123.489    E(VDW )=20.403     E(CDIH)=13.193     E(NOE )=23.867     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1712.874        E(kin)=815.191       temperature=1016.662   |
 | Etotal =897.682    grad(E)=95.912     E(BOND)=298.773    E(ANGL)=441.476    |
 | E(IMPR)=111.018    E(VDW )=19.094     E(CDIH)=13.378     E(NOE )=13.944     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1723.601        E(kin)=799.329       temperature=996.879    |
 | Etotal =924.272    grad(E)=98.682     E(BOND)=366.072    E(ANGL)=412.632    |
 | E(IMPR)=88.862     E(VDW )=20.376     E(CDIH)=17.840     E(NOE )=18.489     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1723.326        E(kin)=835.588       temperature=1042.099   |
 | Etotal =887.738    grad(E)=93.306     E(BOND)=293.710    E(ANGL)=428.839    |
 | E(IMPR)=107.113    E(VDW )=21.045     E(CDIH)=17.481     E(NOE )=19.550     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1731.462        E(kin)=790.307       temperature=985.627    |
 | Etotal =941.155    grad(E)=98.715     E(BOND)=303.893    E(ANGL)=450.683    |
 | E(IMPR)=114.534    E(VDW )=21.158     E(CDIH)=25.284     E(NOE )=25.603     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1731.757        E(kin)=818.784       temperature=1021.142   |
 | Etotal =912.973    grad(E)=97.220     E(BOND)=351.880    E(ANGL)=403.841    |
 | E(IMPR)=89.461     E(VDW )=19.741     E(CDIH)=28.246     E(NOE )=19.804     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1734.210        E(kin)=765.398       temperature=954.563    |
 | Etotal =968.812    grad(E)=99.417     E(BOND)=318.661    E(ANGL)=438.251    |
 | E(IMPR)=146.249    E(VDW )=18.679     E(CDIH)=23.811     E(NOE )=23.160     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1724.656        E(kin)=789.185       temperature=984.228    |
 | Etotal =935.471    grad(E)=98.147     E(BOND)=296.871    E(ANGL)=469.858    |
 | E(IMPR)=105.027    E(VDW )=19.133     E(CDIH)=21.460     E(NOE )=23.123     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1710.941        E(kin)=787.208       temperature=981.762    |
 | Etotal =923.733    grad(E)=97.042     E(BOND)=336.843    E(ANGL)=400.067    |
 | E(IMPR)=132.460    E(VDW )=19.170     E(CDIH)=15.291     E(NOE )=19.903     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1698.842        E(kin)=774.266       temperature=965.621    |
 | Etotal =924.576    grad(E)=97.397     E(BOND)=324.385    E(ANGL)=388.139    |
 | E(IMPR)=152.416    E(VDW )=18.981     E(CDIH)=11.553     E(NOE )=29.101     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1697.886        E(kin)=805.244       temperature=1004.256   |
 | Etotal =892.642    grad(E)=94.739     E(BOND)=283.420    E(ANGL)=414.596    |
 | E(IMPR)=127.710    E(VDW )=19.469     E(CDIH)=20.983     E(NOE )=26.465     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1719.788        E(kin)=756.826       temperature=943.872    |
 | Etotal =962.961    grad(E)=100.708    E(BOND)=292.475    E(ANGL)=464.074    |
 | E(IMPR)=136.953    E(VDW )=19.922     E(CDIH)=23.564     E(NOE )=25.973     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1676.591        E(kin)=784.370       temperature=978.223    |
 | Etotal =892.221    grad(E)=95.545     E(BOND)=300.752    E(ANGL)=443.685    |
 | E(IMPR)=96.895     E(VDW )=19.395     E(CDIH)=15.709     E(NOE )=15.784     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1705.586        E(kin)=798.058       temperature=995.293    |
 | Etotal =907.528    grad(E)=95.326     E(BOND)=306.391    E(ANGL)=437.053    |
 | E(IMPR)=109.038    E(VDW )=18.386     E(CDIH)=17.727     E(NOE )=18.934     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1720.309        E(kin)=801.899       temperature=1000.084   |
 | Etotal =918.410    grad(E)=104.148    E(BOND)=344.449    E(ANGL)=402.043    |
 | E(IMPR)=114.296    E(VDW )=18.235     E(CDIH)=21.043     E(NOE )=18.343     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1714.046        E(kin)=756.950       temperature=944.027    |
 | Etotal =957.095    grad(E)=102.366    E(BOND)=324.350    E(ANGL)=459.801    |
 | E(IMPR)=115.880    E(VDW )=16.884     E(CDIH)=18.165     E(NOE )=22.016     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1715.188        E(kin)=790.803       temperature=986.246    |
 | Etotal =924.385    grad(E)=99.800     E(BOND)=342.188    E(ANGL)=393.212    |
 | E(IMPR)=125.524    E(VDW )=17.301     E(CDIH)=17.440     E(NOE )=28.720     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1707.708        E(kin)=795.984       temperature=992.707    |
 | Etotal =911.724    grad(E)=101.151    E(BOND)=269.014    E(ANGL)=463.345    |
 | E(IMPR)=122.180    E(VDW )=16.332     E(CDIH)=20.051     E(NOE )=20.802     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1687.238        E(kin)=801.389       temperature=999.448    |
 | Etotal =885.849    grad(E)=92.754     E(BOND)=291.742    E(ANGL)=400.282    |
 | E(IMPR)=132.442    E(VDW )=16.045     E(CDIH)=18.843     E(NOE )=26.495     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1705.464        E(kin)=837.478       temperature=1044.456   |
 | Etotal =867.987    grad(E)=96.208     E(BOND)=263.035    E(ANGL)=438.466    |
 | E(IMPR)=104.318    E(VDW )=15.674     E(CDIH)=20.821     E(NOE )=25.672     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1710.506        E(kin)=741.064       temperature=924.214    |
 | Etotal =969.442    grad(E)=98.654     E(BOND)=348.086    E(ANGL)=451.655    |
 | E(IMPR)=111.803    E(VDW )=14.788     E(CDIH)=23.256     E(NOE )=19.854     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1695.386        E(kin)=800.290       temperature=998.078    |
 | Etotal =895.096    grad(E)=98.494     E(BOND)=301.428    E(ANGL)=407.249    |
 | E(IMPR)=129.093    E(VDW )=15.238     E(CDIH)=19.146     E(NOE )=22.942     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1707.449        E(kin)=802.287       temperature=1000.568   |
 | Etotal =905.161    grad(E)=94.807     E(BOND)=310.175    E(ANGL)=407.357    |
 | E(IMPR)=124.611    E(VDW )=15.735     E(CDIH)=23.613     E(NOE )=23.669     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1706.274        E(kin)=840.023       temperature=1047.630   |
 | Etotal =866.251    grad(E)=93.508     E(BOND)=282.101    E(ANGL)=403.517    |
 | E(IMPR)=118.856    E(VDW )=16.402     E(CDIH)=25.200     E(NOE )=20.175     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1696.527        E(kin)=808.547       temperature=1008.375   |
 | Etotal =887.980    grad(E)=96.016     E(BOND)=277.541    E(ANGL)=430.463    |
 | E(IMPR)=120.244    E(VDW )=17.496     E(CDIH)=23.980     E(NOE )=18.256     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1684.997        E(kin)=785.542       temperature=979.684    |
 | Etotal =899.455    grad(E)=96.958     E(BOND)=287.230    E(ANGL)=442.949    |
 | E(IMPR)=112.356    E(VDW )=16.423     E(CDIH)=23.012     E(NOE )=17.485     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1690.952        E(kin)=770.969       temperature=961.510    |
 | Etotal =919.983    grad(E)=98.770     E(BOND)=305.072    E(ANGL)=414.320    |
 | E(IMPR)=132.408    E(VDW )=16.115     E(CDIH)=20.260     E(NOE )=31.807     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1712.766        E(kin)=788.758       temperature=983.695    |
 | Etotal =924.009    grad(E)=98.524     E(BOND)=264.303    E(ANGL)=470.734    |
 | E(IMPR)=133.039    E(VDW )=15.247     E(CDIH)=14.873     E(NOE )=25.813     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1703.414        E(kin)=798.787       temperature=996.203    |
 | Etotal =904.627    grad(E)=96.578     E(BOND)=292.200    E(ANGL)=415.017    |
 | E(IMPR)=137.217    E(VDW )=14.529     E(CDIH)=13.890     E(NOE )=31.773     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1678.363        E(kin)=801.543       temperature=999.641    |
 | Etotal =876.820    grad(E)=96.136     E(BOND)=305.943    E(ANGL)=383.369    |
 | E(IMPR)=140.807    E(VDW )=15.561     E(CDIH)=13.021     E(NOE )=18.118     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1713.674        E(kin)=784.108       temperature=977.897    |
 | Etotal =929.566    grad(E)=98.777     E(BOND)=331.536    E(ANGL)=399.127    |
 | E(IMPR)=133.007    E(VDW )=16.213     E(CDIH)=13.264     E(NOE )=36.419     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1705.058        E(kin)=825.051       temperature=1028.958   |
 | Etotal =880.006    grad(E)=98.742     E(BOND)=281.208    E(ANGL)=439.037    |
 | E(IMPR)=107.860    E(VDW )=16.446     E(CDIH)=17.175     E(NOE )=18.280     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1729.176        E(kin)=786.054       temperature=980.324    |
 | Etotal =943.122    grad(E)=104.576    E(BOND)=366.392    E(ANGL)=402.295    |
 | E(IMPR)=120.512    E(VDW )=14.638     E(CDIH)=20.148     E(NOE )=19.137     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1699.794        E(kin)=791.965       temperature=987.695    |
 | Etotal =907.829    grad(E)=97.869     E(BOND)=323.062    E(ANGL)=410.310    |
 | E(IMPR)=118.412    E(VDW )=15.152     E(CDIH)=18.864     E(NOE )=22.029     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1717.890        E(kin)=819.850       temperature=1022.471   |
 | Etotal =898.040    grad(E)=99.328     E(BOND)=305.793    E(ANGL)=417.051    |
 | E(IMPR)=111.243    E(VDW )=15.771     E(CDIH)=20.925     E(NOE )=27.257     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1699.497        E(kin)=825.384       temperature=1029.373   |
 | Etotal =874.113    grad(E)=94.724     E(BOND)=301.084    E(ANGL)=398.717    |
 | E(IMPR)=116.055    E(VDW )=15.714     E(CDIH)=17.205     E(NOE )=25.338     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1699.960        E(kin)=880.485       temperature=1098.092   |
 | Etotal =819.476    grad(E)=95.066     E(BOND)=269.451    E(ANGL)=405.533    |
 | E(IMPR)=91.441     E(VDW )=16.136     E(CDIH)=21.451     E(NOE )=15.464     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1710.935        E(kin)=805.064       temperature=1004.031   |
 | Etotal =905.871    grad(E)=102.465    E(BOND)=295.149    E(ANGL)=433.881    |
 | E(IMPR)=121.092    E(VDW )=18.042     E(CDIH)=21.637     E(NOE )=16.071     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1707.143        E(kin)=801.690       temperature=999.823    |
 | Etotal =905.453    grad(E)=98.222     E(BOND)=299.036    E(ANGL)=432.835    |
 | E(IMPR)=107.612    E(VDW )=17.355     E(CDIH)=26.807     E(NOE )=21.809     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1725.110        E(kin)=805.899       temperature=1005.072   |
 | Etotal =919.211    grad(E)=99.873     E(BOND)=302.710    E(ANGL)=448.913    |
 | E(IMPR)=104.031    E(VDW )=16.479     E(CDIH)=27.270     E(NOE )=19.807     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1718.906        E(kin)=817.843       temperature=1019.968   |
 | Etotal =901.064    grad(E)=101.384    E(BOND)=283.081    E(ANGL)=461.519    |
 | E(IMPR)=107.480    E(VDW )=16.326     E(CDIH)=18.195     E(NOE )=14.462     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1713.257        E(kin)=810.924       temperature=1011.340   |
 | Etotal =902.333    grad(E)=96.674     E(BOND)=285.798    E(ANGL)=418.052    |
 | E(IMPR)=142.103    E(VDW )=15.763     E(CDIH)=22.360     E(NOE )=18.257     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1707.034        E(kin)=821.354       temperature=1024.347   |
 | Etotal =885.681    grad(E)=99.021     E(BOND)=297.517    E(ANGL)=429.722    |
 | E(IMPR)=94.750     E(VDW )=14.557     E(CDIH)=22.760     E(NOE )=26.375     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1675.950        E(kin)=813.177       temperature=1014.149   |
 | Etotal =862.773    grad(E)=95.925     E(BOND)=327.090    E(ANGL)=365.023    |
 | E(IMPR)=117.826    E(VDW )=15.113     E(CDIH)=21.452     E(NOE )=16.268     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1708.136        E(kin)=819.751       temperature=1022.348   |
 | Etotal =888.384    grad(E)=98.390     E(BOND)=302.417    E(ANGL)=394.904    |
 | E(IMPR)=129.565    E(VDW )=14.569     E(CDIH)=23.190     E(NOE )=23.740     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1700.725        E(kin)=823.519       temperature=1027.047   |
 | Etotal =877.206    grad(E)=95.985     E(BOND)=317.158    E(ANGL)=382.767    |
 | E(IMPR)=111.049    E(VDW )=14.453     E(CDIH)=33.027     E(NOE )=18.753     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1717.560        E(kin)=851.029       temperature=1061.357   |
 | Etotal =866.531    grad(E)=98.866     E(BOND)=294.780    E(ANGL)=393.642    |
 | E(IMPR)=121.693    E(VDW )=15.329     E(CDIH)=22.723     E(NOE )=18.365     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1715.811        E(kin)=869.080       temperature=1083.869   |
 | Etotal =846.730    grad(E)=99.471     E(BOND)=258.350    E(ANGL)=385.187    |
 | E(IMPR)=131.336    E(VDW )=14.340     E(CDIH)=22.677     E(NOE )=34.840     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1707.885        E(kin)=782.017       temperature=975.288    |
 | Etotal =925.868    grad(E)=102.442    E(BOND)=317.315    E(ANGL)=410.363    |
 | E(IMPR)=137.334    E(VDW )=15.386     E(CDIH)=23.999     E(NOE )=21.470     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1737.540        E(kin)=790.557       temperature=985.939    |
 | Etotal =946.983    grad(E)=105.414    E(BOND)=350.584    E(ANGL)=430.524    |
 | E(IMPR)=110.015    E(VDW )=15.455     E(CDIH)=22.518     E(NOE )=17.887     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1701.167        E(kin)=778.267       temperature=970.612    |
 | Etotal =922.900    grad(E)=101.435    E(BOND)=305.346    E(ANGL)=428.193    |
 | E(IMPR)=136.365    E(VDW )=16.775     E(CDIH)=15.785     E(NOE )=20.436     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1721.159        E(kin)=800.138       temperature=997.888    |
 | Etotal =921.021    grad(E)=100.509    E(BOND)=302.070    E(ANGL)=449.186    |
 | E(IMPR)=116.624    E(VDW )=17.303     E(CDIH)=17.164     E(NOE )=18.673     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1729.838        E(kin)=822.581       temperature=1025.877   |
 | Etotal =907.257    grad(E)=101.716    E(BOND)=297.007    E(ANGL)=426.047    |
 | E(IMPR)=123.694    E(VDW )=18.160     E(CDIH)=23.672     E(NOE )=18.679     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1710.440        E(kin)=814.235       temperature=1015.469   |
 | Etotal =896.205    grad(E)=102.550    E(BOND)=275.787    E(ANGL)=432.415    |
 | E(IMPR)=126.652    E(VDW )=17.837     E(CDIH)=22.999     E(NOE )=20.515     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1706.708        E(kin)=806.267       temperature=1005.531   |
 | Etotal =900.441    grad(E)=99.950     E(BOND)=326.155    E(ANGL)=405.441    |
 | E(IMPR)=109.303    E(VDW )=20.771     E(CDIH)=21.830     E(NOE )=16.941     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1722.057        E(kin)=791.291       temperature=986.854    |
 | Etotal =930.766    grad(E)=100.537    E(BOND)=329.471    E(ANGL)=402.642    |
 | E(IMPR)=129.860    E(VDW )=21.663     E(CDIH)=21.242     E(NOE )=25.888     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1727.249        E(kin)=806.519       temperature=1005.846   |
 | Etotal =920.730    grad(E)=105.131    E(BOND)=290.760    E(ANGL)=436.392    |
 | E(IMPR)=123.786    E(VDW )=22.687     E(CDIH)=24.839     E(NOE )=22.266     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1700.923        E(kin)=789.004       temperature=984.002    |
 | Etotal =911.919    grad(E)=97.027     E(BOND)=287.679    E(ANGL)=449.405    |
 | E(IMPR)=104.407    E(VDW )=22.268     E(CDIH)=24.650     E(NOE )=23.510     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1714.701        E(kin)=849.779       temperature=1059.798   |
 | Etotal =864.922    grad(E)=99.825     E(BOND)=288.877    E(ANGL)=397.228    |
 | E(IMPR)=114.313    E(VDW )=21.443     E(CDIH)=24.613     E(NOE )=18.447     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1713.168        E(kin)=871.367       temperature=1086.721   |
 | Etotal =841.801    grad(E)=98.177     E(BOND)=285.736    E(ANGL)=384.725    |
 | E(IMPR)=101.168    E(VDW )=19.784     E(CDIH)=25.121     E(NOE )=25.266     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1732.937        E(kin)=808.727       temperature=1008.600   |
 | Etotal =924.210    grad(E)=102.093    E(BOND)=310.617    E(ANGL)=414.087    |
 | E(IMPR)=129.166    E(VDW )=19.552     E(CDIH)=24.024     E(NOE )=26.764     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1719.428        E(kin)=767.108       temperature=956.694    |
 | Etotal =952.320    grad(E)=105.012    E(BOND)=334.933    E(ANGL)=443.585    |
 | E(IMPR)=110.222    E(VDW )=21.443     E(CDIH)=22.706     E(NOE )=19.431     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1711.219        E(kin)=749.244       temperature=934.415    |
 | Etotal =961.975    grad(E)=105.726    E(BOND)=302.273    E(ANGL)=465.040    |
 | E(IMPR)=133.388    E(VDW )=21.570     E(CDIH)=23.010     E(NOE )=16.694     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1720.329        E(kin)=783.282       temperature=976.867    |
 | Etotal =937.046    grad(E)=100.281    E(BOND)=272.716    E(ANGL)=480.902    |
 | E(IMPR)=118.722    E(VDW )=22.778     E(CDIH)=23.157     E(NOE )=18.772     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1729.016        E(kin)=840.871       temperature=1048.688   |
 | Etotal =888.145    grad(E)=100.954    E(BOND)=327.454    E(ANGL)=389.257    |
 | E(IMPR)=117.279    E(VDW )=20.654     E(CDIH)=20.651     E(NOE )=12.850     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1702.985        E(kin)=830.057       temperature=1035.201   |
 | Etotal =872.928    grad(E)=101.953    E(BOND)=257.929    E(ANGL)=445.716    |
 | E(IMPR)=107.735    E(VDW )=21.504     E(CDIH)=20.354     E(NOE )=19.690     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1714.409        E(kin)=797.273       temperature=994.314    |
 | Etotal =917.137    grad(E)=103.369    E(BOND)=339.129    E(ANGL)=397.998    |
 | E(IMPR)=120.426    E(VDW )=20.891     E(CDIH)=18.342     E(NOE )=20.350     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1695.264        E(kin)=830.708       temperature=1036.013   |
 | Etotal =864.557    grad(E)=97.225     E(BOND)=290.968    E(ANGL)=417.413    |
 | E(IMPR)=93.817     E(VDW )=21.202     E(CDIH)=22.102     E(NOE )=19.054     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1710.484        E(kin)=824.835       temperature=1028.688   |
 | Etotal =885.649    grad(E)=101.755    E(BOND)=305.029    E(ANGL)=394.855    |
 | E(IMPR)=114.206    E(VDW )=21.593     E(CDIH)=25.505     E(NOE )=24.461     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1712.010        E(kin)=777.197       temperature=969.277    |
 | Etotal =934.813    grad(E)=108.076    E(BOND)=307.008    E(ANGL)=470.046    |
 | E(IMPR)=107.649    E(VDW )=19.377     E(CDIH)=16.757     E(NOE )=13.976     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1696.903        E(kin)=822.334       temperature=1025.570   |
 | Etotal =874.569    grad(E)=98.800     E(BOND)=275.550    E(ANGL)=442.067    |
 | E(IMPR)=97.349     E(VDW )=18.676     E(CDIH)=17.128     E(NOE )=23.799     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2349.388        E(kin)=800.080       temperature=997.816    |
 | Etotal =1549.308   grad(E)=111.657    E(BOND)=308.499    E(ANGL)=434.874    |
 | E(IMPR)=101.686    E(VDW )=12.065     E(CDIH)=675.706    E(NOE )=16.477     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1537.192        E(kin)=799.465       temperature=997.049    |
 | Etotal =737.727    grad(E)=81.101     E(BOND)=177.735    E(ANGL)=311.642    |
 | E(IMPR)=85.628     E(VDW )=7.302      E(CDIH)=26.295     E(NOE )=129.124    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04953     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1539.444        E(kin)=799.465       temperature=997.049    |
 | Etotal =739.979    grad(E)=81.103     E(BOND)=177.735    E(ANGL)=311.642    |
 | E(IMPR)=85.628     E(VDW )=9.554      E(CDIH)=26.295     E(NOE )=129.124    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1553.683        E(kin)=749.121       temperature=934.262    |
 | Etotal =804.562    grad(E)=81.932     E(BOND)=222.261    E(ANGL)=343.726    |
 | E(IMPR)=85.663     E(VDW )=22.716     E(CDIH)=61.744     E(NOE )=68.453     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03807     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1561.623        E(kin)=749.121       temperature=934.262    |
 | Etotal =812.502    grad(E)=81.937     E(BOND)=222.261    E(ANGL)=343.726    |
 | E(IMPR)=85.663     E(VDW )=30.656     E(CDIH)=61.744     E(NOE )=68.453     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1501.509        E(kin)=703.561       temperature=877.442    |
 | Etotal =797.948    grad(E)=90.311     E(BOND)=226.617    E(ANGL)=306.255    |
 | E(IMPR)=102.550    E(VDW )=17.226     E(CDIH)=19.778     E(NOE )=125.522    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03228     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1507.147        E(kin)=703.561       temperature=877.442    |
 | Etotal =803.586    grad(E)=90.316     E(BOND)=226.617    E(ANGL)=306.255    |
 | E(IMPR)=102.550    E(VDW )=22.865     E(CDIH)=19.778     E(NOE )=125.522    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1370.827        E(kin)=604.485       temperature=753.880    |
 | Etotal =766.342    grad(E)=84.323     E(BOND)=228.657    E(ANGL)=339.673    |
 | E(IMPR)=80.748     E(VDW )=12.403     E(CDIH)=21.098     E(NOE )=83.762     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.942350     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1374.333        E(kin)=604.485       temperature=753.880    |
 | Etotal =769.848    grad(E)=84.330     E(BOND)=228.657    E(ANGL)=339.673    |
 | E(IMPR)=80.748     E(VDW )=15.909     E(CDIH)=21.098     E(NOE )=83.762     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1325.763        E(kin)=575.007       temperature=717.117    |
 | Etotal =750.756    grad(E)=82.659     E(BOND)=218.842    E(ANGL)=333.365    |
 | E(IMPR)=82.282     E(VDW )=20.964     E(CDIH)=37.893     E(NOE )=57.410     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.956157     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1332.260        E(kin)=575.007       temperature=717.117    |
 | Etotal =757.252    grad(E)=82.662     E(BOND)=218.842    E(ANGL)=333.365    |
 | E(IMPR)=82.282     E(VDW )=27.460     E(CDIH)=37.893     E(NOE )=57.410     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1253.723        E(kin)=556.470       temperature=693.999    |
 | Etotal =697.253    grad(E)=81.832     E(BOND)=178.047    E(ANGL)=303.716    |
 | E(IMPR)=84.935     E(VDW )=24.809     E(CDIH)=15.851     E(NOE )=89.895     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991427     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1261.067        E(kin)=556.470       temperature=693.999    |
 | Etotal =704.596    grad(E)=81.844     E(BOND)=178.047    E(ANGL)=303.716    |
 | E(IMPR)=84.935     E(VDW )=32.153     E(CDIH)=15.851     E(NOE )=89.895     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1150.419        E(kin)=531.881       temperature=663.333    |
 | Etotal =618.537    grad(E)=79.250     E(BOND)=191.263    E(ANGL)=259.125    |
 | E(IMPR)=81.528     E(VDW )=27.312     E(CDIH)=30.794     E(NOE )=28.515     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02051     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1158.492        E(kin)=531.881       temperature=663.333    |
 | Etotal =626.610    grad(E)=79.272     E(BOND)=191.263    E(ANGL)=259.125    |
 | E(IMPR)=81.528     E(VDW )=35.385     E(CDIH)=30.794     E(NOE )=28.515     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1095.466        E(kin)=463.766       temperature=578.383    |
 | Etotal =631.701    grad(E)=79.214     E(BOND)=188.500    E(ANGL)=258.591    |
 | E(IMPR)=70.537     E(VDW )=33.185     E(CDIH)=25.498     E(NOE )=55.389     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.963972     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1105.297        E(kin)=463.766       temperature=578.383    |
 | Etotal =641.531    grad(E)=79.209     E(BOND)=188.500    E(ANGL)=258.591    |
 | E(IMPR)=70.537     E(VDW )=43.016     E(CDIH)=25.498     E(NOE )=55.389     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1015.785        E(kin)=444.010       temperature=553.745    |
 | Etotal =571.775    grad(E)=76.309     E(BOND)=162.221    E(ANGL)=238.987    |
 | E(IMPR)=55.458     E(VDW )=35.582     E(CDIH)=20.782     E(NOE )=58.745     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00681     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1025.777        E(kin)=444.010       temperature=553.745    |
 | Etotal =581.767    grad(E)=76.308     E(BOND)=162.221    E(ANGL)=238.987    |
 | E(IMPR)=55.458     E(VDW )=45.573     E(CDIH)=20.782     E(NOE )=58.745     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=938.016         E(kin)=411.109       temperature=512.712    |
 | Etotal =526.907    grad(E)=71.661     E(BOND)=131.272    E(ANGL)=226.381    |
 | E(IMPR)=50.047     E(VDW )=33.207     E(CDIH)=16.699     E(NOE )=69.301     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02542     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=946.240         E(kin)=411.109       temperature=512.712    |
 | Etotal =535.131    grad(E)=71.650     E(BOND)=131.272    E(ANGL)=226.381    |
 | E(IMPR)=50.047     E(VDW )=41.431     E(CDIH)=16.699     E(NOE )=69.301     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=851.467         E(kin)=368.460       temperature=459.523    |
 | Etotal =483.007    grad(E)=67.988     E(BOND)=117.585    E(ANGL)=205.653    |
 | E(IMPR)=49.201     E(VDW )=28.281     E(CDIH)=28.755     E(NOE )=53.531     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02116     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=857.216         E(kin)=368.460       temperature=459.523    |
 | Etotal =488.756    grad(E)=68.022     E(BOND)=117.585    E(ANGL)=205.653    |
 | E(IMPR)=49.201     E(VDW )=34.030     E(CDIH)=28.755     E(NOE )=53.531     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=769.273         E(kin)=322.463       temperature=402.158    |
 | Etotal =446.809    grad(E)=64.089     E(BOND)=112.474    E(ANGL)=184.738    |
 | E(IMPR)=46.977     E(VDW )=24.238     E(CDIH)=20.795     E(NOE )=57.587     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00540     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=773.377         E(kin)=322.463       temperature=402.158    |
 | Etotal =450.914    grad(E)=64.101     E(BOND)=112.474    E(ANGL)=184.738    |
 | E(IMPR)=46.977     E(VDW )=28.342     E(CDIH)=20.795     E(NOE )=57.587     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=694.038         E(kin)=292.847       temperature=365.223    |
 | Etotal =401.191    grad(E)=59.646     E(BOND)=106.631    E(ANGL)=147.079    |
 | E(IMPR)=36.244     E(VDW )=21.409     E(CDIH)=31.614     E(NOE )=58.213     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04349     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=696.181         E(kin)=292.847       temperature=365.223    |
 | Etotal =403.333    grad(E)=59.649     E(BOND)=106.631    E(ANGL)=147.079    |
 | E(IMPR)=36.244     E(VDW )=23.552     E(CDIH)=31.614     E(NOE )=58.213     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=607.771         E(kin)=241.388       temperature=301.046    |
 | Etotal =366.383    grad(E)=55.970     E(BOND)=88.091     E(ANGL)=136.059    |
 | E(IMPR)=42.896     E(VDW )=27.732     E(CDIH)=10.507     E(NOE )=61.098     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00349     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=611.403         E(kin)=241.388       temperature=301.046    |
 | Etotal =370.014    grad(E)=56.014     E(BOND)=88.091     E(ANGL)=136.059    |
 | E(IMPR)=42.896     E(VDW )=31.364     E(CDIH)=10.507     E(NOE )=61.098     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=512.120         E(kin)=198.794       temperature=247.925    |
 | Etotal =313.326    grad(E)=52.359     E(BOND)=71.344     E(ANGL)=128.949    |
 | E(IMPR)=26.024     E(VDW )=13.353     E(CDIH)=15.453     E(NOE )=58.202     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991700     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=512.289         E(kin)=198.794       temperature=247.925    |
 | Etotal =313.495    grad(E)=52.345     E(BOND)=71.344     E(ANGL)=128.949    |
 | E(IMPR)=26.024     E(VDW )=13.522     E(CDIH)=15.453     E(NOE )=58.202     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=431.500         E(kin)=158.861       temperature=198.122    |
 | Etotal =272.640    grad(E)=49.224     E(BOND)=62.841     E(ANGL)=95.932     |
 | E(IMPR)=26.342     E(VDW )=13.231     E(CDIH)=19.786     E(NOE )=54.508     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990611     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=431.592         E(kin)=158.861       temperature=198.122    |
 | Etotal =272.732    grad(E)=49.245     E(BOND)=62.841     E(ANGL)=95.932     |
 | E(IMPR)=26.342     E(VDW )=13.323     E(CDIH)=19.786     E(NOE )=54.508     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=349.242         E(kin)=115.368       temperature=143.881    |
 | Etotal =233.874    grad(E)=43.168     E(BOND)=47.178     E(ANGL)=90.282     |
 | E(IMPR)=20.834     E(VDW )=8.458      E(CDIH)=16.025     E(NOE )=51.097     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.959206     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=348.326         E(kin)=115.368       temperature=143.881    |
 | Etotal =232.958    grad(E)=43.176     E(BOND)=47.178     E(ANGL)=90.282     |
 | E(IMPR)=20.834     E(VDW )=7.542      E(CDIH)=16.025     E(NOE )=51.097     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=263.116         E(kin)=76.862        temperature=95.858     |
 | Etotal =186.255    grad(E)=35.470     E(BOND)=36.511     E(ANGL)=53.447     |
 | E(IMPR)=18.011     E(VDW )=3.109      E(CDIH)=12.357     E(NOE )=62.819     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.958580     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =126.739    grad(E)=2.768      E(BOND)=4.605      E(ANGL)=19.009     |
 | E(IMPR)=3.280      E(VDW )=24.191     E(CDIH)=12.519     E(NOE )=63.135     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.015    grad(E)=1.967      E(BOND)=4.941      E(ANGL)=19.275     |
 | E(IMPR)=2.946      E(VDW )=20.833     E(CDIH)=10.749     E(NOE )=63.270     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.141    grad(E)=1.063      E(BOND)=4.622      E(ANGL)=19.559     |
 | E(IMPR)=2.843      E(VDW )=19.722     E(CDIH)=10.479     E(NOE )=62.916     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.901    grad(E)=0.995      E(BOND)=4.481      E(ANGL)=19.856     |
 | E(IMPR)=2.992      E(VDW )=18.535     E(CDIH)=10.955     E(NOE )=62.083     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.074    grad(E)=1.082      E(BOND)=4.531      E(ANGL)=19.806     |
 | E(IMPR)=2.863      E(VDW )=17.761     E(CDIH)=10.949     E(NOE )=62.164     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.182    grad(E)=0.928      E(BOND)=4.703      E(ANGL)=19.479     |
 | E(IMPR)=2.949      E(VDW )=17.227     E(CDIH)=10.961     E(NOE )=61.863     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.335    grad(E)=0.959      E(BOND)=4.418      E(ANGL)=19.131     |
 | E(IMPR)=2.987      E(VDW )=16.560     E(CDIH)=11.336     E(NOE )=61.904     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.712    grad(E)=0.821      E(BOND)=4.167      E(ANGL)=18.948     |
 | E(IMPR)=2.953      E(VDW )=16.135     E(CDIH)=11.139     E(NOE )=62.371     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.215    grad(E)=0.846      E(BOND)=4.027      E(ANGL)=18.830     |
 | E(IMPR)=2.895      E(VDW )=16.230     E(CDIH)=11.258     E(NOE )=61.975     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.814    grad(E)=0.561      E(BOND)=4.141      E(ANGL)=18.992     |
 | E(IMPR)=2.877      E(VDW )=15.936     E(CDIH)=11.391     E(NOE )=61.476     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.552    grad(E)=0.538      E(BOND)=4.037      E(ANGL)=18.870     |
 | E(IMPR)=2.834      E(VDW )=16.066     E(CDIH)=11.399     E(NOE )=61.347     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.388    grad(E)=0.538      E(BOND)=4.102      E(ANGL)=18.794     |
 | E(IMPR)=2.828      E(VDW )=16.089     E(CDIH)=11.353     E(NOE )=61.223     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.097    grad(E)=0.713      E(BOND)=4.100      E(ANGL)=18.660     |
 | E(IMPR)=2.917      E(VDW )=15.991     E(CDIH)=11.558     E(NOE )=60.870     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.658    grad(E)=0.525      E(BOND)=4.087      E(ANGL)=18.660     |
 | E(IMPR)=2.837      E(VDW )=15.836     E(CDIH)=11.437     E(NOE )=60.801     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.223    grad(E)=0.708      E(BOND)=4.076      E(ANGL)=18.546     |
 | E(IMPR)=2.796      E(VDW )=15.722     E(CDIH)=11.367     E(NOE )=60.716     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.853    grad(E)=0.417      E(BOND)=4.067      E(ANGL)=18.639     |
 | E(IMPR)=2.818      E(VDW )=15.502     E(CDIH)=11.328     E(NOE )=60.500     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.618    grad(E)=0.529      E(BOND)=4.147      E(ANGL)=18.761     |
 | E(IMPR)=2.843      E(VDW )=15.402     E(CDIH)=11.283     E(NOE )=60.183     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.314    grad(E)=0.613      E(BOND)=4.010      E(ANGL)=18.842     |
 | E(IMPR)=2.828      E(VDW )=15.449     E(CDIH)=11.420     E(NOE )=59.765     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.115    grad(E)=0.463      E(BOND)=3.910      E(ANGL)=18.504     |
 | E(IMPR)=2.852      E(VDW )=15.591     E(CDIH)=11.731     E(NOE )=59.528     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.939    grad(E)=0.365      E(BOND)=3.921      E(ANGL)=18.338     |
 | E(IMPR)=2.881      E(VDW )=15.681     E(CDIH)=11.735     E(NOE )=59.383     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.814    grad(E)=0.433      E(BOND)=4.081      E(ANGL)=18.220     |
 | E(IMPR)=2.862      E(VDW )=15.623     E(CDIH)=11.654     E(NOE )=59.375     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.615    grad(E)=0.582      E(BOND)=4.071      E(ANGL)=18.194     |
 | E(IMPR)=2.928      E(VDW )=15.463     E(CDIH)=11.883     E(NOE )=59.075     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.398    grad(E)=0.507      E(BOND)=4.036      E(ANGL)=18.389     |
 | E(IMPR)=2.941      E(VDW )=15.214     E(CDIH)=12.064     E(NOE )=58.754     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.220    grad(E)=0.370      E(BOND)=3.985      E(ANGL)=18.395     |
 | E(IMPR)=2.872      E(VDW )=15.283     E(CDIH)=12.102     E(NOE )=58.582     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.104    grad(E)=0.378      E(BOND)=3.998      E(ANGL)=18.464     |
 | E(IMPR)=2.905      E(VDW )=15.252     E(CDIH)=12.170     E(NOE )=58.315     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.955    grad(E)=0.438      E(BOND)=3.902      E(ANGL)=18.347     |
 | E(IMPR)=2.924      E(VDW )=15.401     E(CDIH)=12.065     E(NOE )=58.317     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.855    grad(E)=0.348      E(BOND)=3.917      E(ANGL)=18.309     |
 | E(IMPR)=2.968      E(VDW )=15.526     E(CDIH)=11.979     E(NOE )=58.155     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.722    grad(E)=0.494      E(BOND)=3.890      E(ANGL)=18.282     |
 | E(IMPR)=3.001      E(VDW )=15.775     E(CDIH)=12.263     E(NOE )=57.510     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.488    grad(E)=0.578      E(BOND)=3.894      E(ANGL)=18.357     |
 | E(IMPR)=3.085      E(VDW )=15.714     E(CDIH)=12.288     E(NOE )=57.150     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.259    grad(E)=0.390      E(BOND)=3.847      E(ANGL)=18.515     |
 | E(IMPR)=3.148      E(VDW )=15.670     E(CDIH)=12.306     E(NOE )=56.774     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.112    grad(E)=0.518      E(BOND)=3.875      E(ANGL)=18.653     |
 | E(IMPR)=3.164      E(VDW )=15.708     E(CDIH)=12.302     E(NOE )=56.412     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.866    grad(E)=0.403      E(BOND)=3.857      E(ANGL)=18.551     |
 | E(IMPR)=3.206      E(VDW )=15.719     E(CDIH)=12.091     E(NOE )=56.442     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.697    grad(E)=0.467      E(BOND)=3.770      E(ANGL)=18.594     |
 | E(IMPR)=3.220      E(VDW )=15.676     E(CDIH)=11.889     E(NOE )=56.547     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.493    grad(E)=0.303      E(BOND)=3.789      E(ANGL)=18.611     |
 | E(IMPR)=3.222      E(VDW )=15.825     E(CDIH)=11.790     E(NOE )=56.256     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.345    grad(E)=0.513      E(BOND)=3.785      E(ANGL)=18.588     |
 | E(IMPR)=3.210      E(VDW )=15.828     E(CDIH)=11.797     E(NOE )=56.138     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.055    grad(E)=0.617      E(BOND)=3.854      E(ANGL)=18.764     |
 | E(IMPR)=3.247      E(VDW )=15.558     E(CDIH)=11.814     E(NOE )=55.819     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0001 -----------------------
 | Etotal =108.791    grad(E)=0.493      E(BOND)=3.860      E(ANGL)=18.847     |
 | E(IMPR)=3.283      E(VDW )=15.666     E(CDIH)=11.766     E(NOE )=55.369     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.511    grad(E)=0.356      E(BOND)=3.684      E(ANGL)=18.678     |
 | E(IMPR)=3.340      E(VDW )=15.699     E(CDIH)=11.775     E(NOE )=55.337     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.343    grad(E)=0.353      E(BOND)=3.594      E(ANGL)=18.730     |
 | E(IMPR)=3.473      E(VDW )=15.744     E(CDIH)=11.830     E(NOE )=54.972     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.227    grad(E)=0.326      E(BOND)=3.653      E(ANGL)=18.795     |
 | E(IMPR)=3.515      E(VDW )=15.742     E(CDIH)=11.835     E(NOE )=54.687     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.035 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.035  E(NOE)=  39.227

 NOEPRI: RMS diff. =   0.081,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.081,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.806654E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      5    ILE  C   
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
 Dihedral=  -83.068  Energy=    0.009 C=    1.000 Equil=  -67.584 Delta=    5.484
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.352  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.713
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.147  Energy=    0.034 C=    1.000 Equil=  -31.762 Delta=  -10.615
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   2.845
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.84508     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.366455E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.499
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.498786     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.402
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.401739     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_39.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_39.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    40.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.122316940E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.13347      0.02808     -0.03352
         ang. mom. [amu A/ps]  :   1675.85586  38656.22143   1255.81819
         kin. ener. [Kcal/mol] :      0.63409
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1533.767        E(kin)=754.238       temperature=940.644    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1971.357        E(kin)=780.490       temperature=973.384    |
 | Etotal =1190.867   grad(E)=63.044     E(BOND)=236.658    E(ANGL)=384.640    |
 | E(IMPR)=119.212    E(VDW )=11.332     E(CDIH)=159.051    E(NOE )=279.974    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1844.162        E(kin)=830.799       temperature=1036.127   |
 | Etotal =1013.363   grad(E)=58.339     E(BOND)=220.517    E(ANGL)=332.159    |
 | E(IMPR)=85.722     E(VDW )=15.174     E(CDIH)=103.419    E(NOE )=256.372    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1774.287        E(kin)=813.447       temperature=1014.486   |
 | Etotal =960.840    grad(E)=57.394     E(BOND)=189.661    E(ANGL)=374.386    |
 | E(IMPR)=76.334     E(VDW )=18.756     E(CDIH)=84.344     E(NOE )=217.359    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1726.272        E(kin)=821.067       temperature=1023.990   |
 | Etotal =905.205    grad(E)=54.884     E(BOND)=199.992    E(ANGL)=332.424    |
 | E(IMPR)=76.598     E(VDW )=20.416     E(CDIH)=73.596     E(NOE )=202.179    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1713.054        E(kin)=820.136       temperature=1022.828   |
 | Etotal =892.918    grad(E)=56.295     E(BOND)=221.155    E(ANGL)=331.631    |
 | E(IMPR)=80.642     E(VDW )=16.522     E(CDIH)=81.494     E(NOE )=161.475    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1648.898        E(kin)=831.778       temperature=1037.347   |
 | Etotal =817.120    grad(E)=53.031     E(BOND)=172.881    E(ANGL)=331.799    |
 | E(IMPR)=69.401     E(VDW )=19.272     E(CDIH)=95.341     E(NOE )=128.426    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1659.706        E(kin)=793.171       temperature=989.199    |
 | Etotal =866.535    grad(E)=56.496     E(BOND)=207.473    E(ANGL)=341.089    |
 | E(IMPR)=66.131     E(VDW )=20.943     E(CDIH)=101.030    E(NOE )=129.869    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1649.032        E(kin)=837.142       temperature=1044.037   |
 | Etotal =811.890    grad(E)=54.464     E(BOND)=177.248    E(ANGL)=356.274    |
 | E(IMPR)=84.259     E(VDW )=19.309     E(CDIH)=82.861     E(NOE )=91.940     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1513.484        E(kin)=818.521       temperature=1020.815   |
 | Etotal =694.963    grad(E)=52.486     E(BOND)=187.318    E(ANGL)=315.891    |
 | E(IMPR)=68.883     E(VDW )=20.211     E(CDIH)=45.263     E(NOE )=57.397     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1547.675        E(kin)=779.151       temperature=971.714    |
 | Etotal =768.524    grad(E)=53.068     E(BOND)=160.601    E(ANGL)=400.571    |
 | E(IMPR)=85.793     E(VDW )=19.273     E(CDIH)=34.878     E(NOE )=67.407     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1577.980        E(kin)=796.577       temperature=993.447    |
 | Etotal =781.402    grad(E)=51.275     E(BOND)=212.915    E(ANGL)=346.139    |
 | E(IMPR)=72.094     E(VDW )=18.975     E(CDIH)=35.340     E(NOE )=95.939     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1517.286        E(kin)=798.085       temperature=995.328    |
 | Etotal =719.201    grad(E)=55.594     E(BOND)=212.993    E(ANGL)=301.364    |
 | E(IMPR)=67.953     E(VDW )=18.875     E(CDIH)=47.058     E(NOE )=70.957     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1571.932        E(kin)=821.892       temperature=1025.018   |
 | Etotal =750.040    grad(E)=51.921     E(BOND)=163.736    E(ANGL)=381.998    |
 | E(IMPR)=88.738     E(VDW )=22.140     E(CDIH)=49.599     E(NOE )=43.829     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1533.609        E(kin)=786.090       temperature=980.368    |
 | Etotal =747.519    grad(E)=54.494     E(BOND)=176.766    E(ANGL)=364.534    |
 | E(IMPR)=94.241     E(VDW )=25.918     E(CDIH)=56.089     E(NOE )=29.970     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1524.066        E(kin)=809.240       temperature=1009.240   |
 | Etotal =714.825    grad(E)=56.188     E(BOND)=195.158    E(ANGL)=301.716    |
 | E(IMPR)=91.527     E(VDW )=26.538     E(CDIH)=64.628     E(NOE )=35.258     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1516.457        E(kin)=799.442       temperature=997.020    |
 | Etotal =717.015    grad(E)=54.032     E(BOND)=189.871    E(ANGL)=318.925    |
 | E(IMPR)=104.224    E(VDW )=26.890     E(CDIH)=62.074     E(NOE )=15.031     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1499.684        E(kin)=812.011       temperature=1012.695   |
 | Etotal =687.674    grad(E)=53.575     E(BOND)=172.751    E(ANGL)=324.461    |
 | E(IMPR)=93.466     E(VDW )=29.350     E(CDIH)=49.208     E(NOE )=18.438     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1486.930        E(kin)=816.745       temperature=1018.599   |
 | Etotal =670.185    grad(E)=50.839     E(BOND)=169.004    E(ANGL)=326.405    |
 | E(IMPR)=69.181     E(VDW )=30.029     E(CDIH)=55.455     E(NOE )=20.111     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1513.678        E(kin)=776.984       temperature=969.011    |
 | Etotal =736.694    grad(E)=54.933     E(BOND)=207.194    E(ANGL)=334.827    |
 | E(IMPR)=70.354     E(VDW )=32.033     E(CDIH)=56.527     E(NOE )=35.760     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1541.197        E(kin)=832.097       temperature=1037.745   |
 | Etotal =709.100    grad(E)=53.552     E(BOND)=189.819    E(ANGL)=293.222    |
 | E(IMPR)=91.821     E(VDW )=29.474     E(CDIH)=57.203     E(NOE )=47.561     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1497.358        E(kin)=796.569       temperature=993.436    |
 | Etotal =700.789    grad(E)=55.300     E(BOND)=193.418    E(ANGL)=311.579    |
 | E(IMPR)=89.572     E(VDW )=27.826     E(CDIH)=59.717     E(NOE )=18.678     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1510.033        E(kin)=810.176       temperature=1010.407   |
 | Etotal =699.857    grad(E)=52.921     E(BOND)=187.061    E(ANGL)=325.910    |
 | E(IMPR)=75.711     E(VDW )=27.573     E(CDIH)=59.995     E(NOE )=23.607     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1557.410        E(kin)=797.618       temperature=994.745    |
 | Etotal =759.792    grad(E)=57.648     E(BOND)=217.611    E(ANGL)=317.012    |
 | E(IMPR)=106.835    E(VDW )=30.029     E(CDIH)=53.459     E(NOE )=34.847     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1550.341        E(kin)=806.318       temperature=1005.596   |
 | Etotal =744.022    grad(E)=55.135     E(BOND)=195.190    E(ANGL)=349.384    |
 | E(IMPR)=75.999     E(VDW )=29.679     E(CDIH)=67.825     E(NOE )=25.945     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1579.643        E(kin)=801.863       temperature=1000.039   |
 | Etotal =777.780    grad(E)=54.111     E(BOND)=193.529    E(ANGL)=361.243    |
 | E(IMPR)=86.683     E(VDW )=27.389     E(CDIH)=64.852     E(NOE )=44.084     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1563.903        E(kin)=839.191       temperature=1046.593   |
 | Etotal =724.712    grad(E)=56.010     E(BOND)=202.248    E(ANGL)=322.451    |
 | E(IMPR)=75.531     E(VDW )=27.005     E(CDIH)=60.415     E(NOE )=37.062     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1615.710        E(kin)=836.566       temperature=1043.319   |
 | Etotal =779.144    grad(E)=56.209     E(BOND)=183.605    E(ANGL)=371.073    |
 | E(IMPR)=76.386     E(VDW )=26.989     E(CDIH)=74.122     E(NOE )=46.970     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1604.169        E(kin)=780.614       temperature=973.538    |
 | Etotal =823.555    grad(E)=58.027     E(BOND)=208.677    E(ANGL)=421.096    |
 | E(IMPR)=78.190     E(VDW )=26.720     E(CDIH)=68.609     E(NOE )=20.263     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1584.398        E(kin)=805.185       temperature=1004.182   |
 | Etotal =779.213    grad(E)=58.468     E(BOND)=225.360    E(ANGL)=342.991    |
 | E(IMPR)=104.932    E(VDW )=28.602     E(CDIH)=60.634     E(NOE )=16.696     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1571.972        E(kin)=819.214       temperature=1021.678   |
 | Etotal =752.759    grad(E)=57.819     E(BOND)=208.280    E(ANGL)=351.883    |
 | E(IMPR)=99.934     E(VDW )=29.963     E(CDIH)=52.351     E(NOE )=10.347     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1530.790        E(kin)=813.544       temperature=1014.607   |
 | Etotal =717.246    grad(E)=54.551     E(BOND)=189.518    E(ANGL)=343.881    |
 | E(IMPR)=79.480     E(VDW )=25.925     E(CDIH)=55.321     E(NOE )=23.122     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1547.348        E(kin)=772.564       temperature=963.499    |
 | Etotal =774.784    grad(E)=57.068     E(BOND)=209.825    E(ANGL)=347.328    |
 | E(IMPR)=118.026    E(VDW )=22.269     E(CDIH)=54.551     E(NOE )=22.785     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1592.455        E(kin)=812.708       temperature=1013.564   |
 | Etotal =779.748    grad(E)=59.379     E(BOND)=209.892    E(ANGL)=410.565    |
 | E(IMPR)=57.555     E(VDW )=19.943     E(CDIH)=68.848     E(NOE )=12.945     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1588.123        E(kin)=811.404       temperature=1011.938   |
 | Etotal =776.719    grad(E)=58.612     E(BOND)=194.860    E(ANGL)=401.945    |
 | E(IMPR)=86.150     E(VDW )=19.477     E(CDIH)=44.493     E(NOE )=29.795     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1568.927        E(kin)=796.692       temperature=993.590    |
 | Etotal =772.235    grad(E)=55.741     E(BOND)=214.188    E(ANGL)=374.769    |
 | E(IMPR)=69.693     E(VDW )=20.831     E(CDIH)=51.411     E(NOE )=41.343     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1599.190        E(kin)=792.790       temperature=988.724    |
 | Etotal =806.399    grad(E)=56.845     E(BOND)=188.332    E(ANGL)=436.696    |
 | E(IMPR)=93.991     E(VDW )=23.357     E(CDIH)=42.102     E(NOE )=21.922     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1588.214        E(kin)=817.092       temperature=1019.032   |
 | Etotal =771.123    grad(E)=57.465     E(BOND)=200.787    E(ANGL)=391.732    |
 | E(IMPR)=83.819     E(VDW )=21.953     E(CDIH)=39.502     E(NOE )=33.329     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1587.208        E(kin)=804.981       temperature=1003.928   |
 | Etotal =782.227    grad(E)=58.430     E(BOND)=254.020    E(ANGL)=362.809    |
 | E(IMPR)=78.333     E(VDW )=21.050     E(CDIH)=22.462     E(NOE )=43.554     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1562.411        E(kin)=802.886       temperature=1001.314   |
 | Etotal =759.525    grad(E)=58.307     E(BOND)=230.073    E(ANGL)=333.884    |
 | E(IMPR)=83.455     E(VDW )=21.051     E(CDIH)=41.261     E(NOE )=49.802     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1570.103        E(kin)=795.788       temperature=992.463    |
 | Etotal =774.314    grad(E)=57.753     E(BOND)=210.858    E(ANGL)=392.271    |
 | E(IMPR)=81.165     E(VDW )=22.279     E(CDIH)=35.650     E(NOE )=32.091     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1574.964        E(kin)=816.714       temperature=1018.561   |
 | Etotal =758.249    grad(E)=58.048     E(BOND)=199.073    E(ANGL)=374.641    |
 | E(IMPR)=89.438     E(VDW )=21.992     E(CDIH)=51.008     E(NOE )=22.097     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1556.239        E(kin)=750.649       temperature=936.169    |
 | Etotal =805.590    grad(E)=58.252     E(BOND)=224.046    E(ANGL)=406.672    |
 | E(IMPR)=87.469     E(VDW )=19.712     E(CDIH)=47.653     E(NOE )=20.038     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1559.998        E(kin)=780.172       temperature=972.987    |
 | Etotal =779.827    grad(E)=60.555     E(BOND)=243.306    E(ANGL)=369.785    |
 | E(IMPR)=77.301     E(VDW )=20.607     E(CDIH)=52.147     E(NOE )=16.681     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1590.889        E(kin)=809.409       temperature=1009.450   |
 | Etotal =781.480    grad(E)=58.960     E(BOND)=236.491    E(ANGL)=347.900    |
 | E(IMPR)=81.036     E(VDW )=22.307     E(CDIH)=63.244     E(NOE )=30.502     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1611.431        E(kin)=798.919       temperature=996.368    |
 | Etotal =812.512    grad(E)=58.385     E(BOND)=243.501    E(ANGL)=369.382    |
 | E(IMPR)=84.631     E(VDW )=25.362     E(CDIH)=54.617     E(NOE )=35.020     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1540.782        E(kin)=826.894       temperature=1031.257   |
 | Etotal =713.888    grad(E)=55.718     E(BOND)=195.403    E(ANGL)=383.489    |
 | E(IMPR)=51.662     E(VDW )=26.448     E(CDIH)=32.409     E(NOE )=24.478     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1564.503        E(kin)=789.447       temperature=984.555    |
 | Etotal =775.056    grad(E)=59.145     E(BOND)=231.582    E(ANGL)=382.427    |
 | E(IMPR)=71.930     E(VDW )=27.041     E(CDIH)=30.355     E(NOE )=31.721     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1578.459        E(kin)=805.843       temperature=1005.003   |
 | Etotal =772.616    grad(E)=61.163     E(BOND)=243.182    E(ANGL)=351.930    |
 | E(IMPR)=86.849     E(VDW )=26.646     E(CDIH)=41.813     E(NOE )=22.196     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1568.657        E(kin)=794.865       temperature=991.312    |
 | Etotal =773.792    grad(E)=59.203     E(BOND)=213.348    E(ANGL)=386.142    |
 | E(IMPR)=83.348     E(VDW )=26.707     E(CDIH)=37.647     E(NOE )=26.600     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1557.121        E(kin)=838.905       temperature=1046.236   |
 | Etotal =718.215    grad(E)=61.301     E(BOND)=234.730    E(ANGL)=333.730    |
 | E(IMPR)=60.777     E(VDW )=26.524     E(CDIH)=34.042     E(NOE )=28.412     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1576.476        E(kin)=841.365       temperature=1049.303   |
 | Etotal =735.111    grad(E)=58.093     E(BOND)=194.743    E(ANGL)=370.891    |
 | E(IMPR)=83.063     E(VDW )=26.632     E(CDIH)=41.633     E(NOE )=18.150     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1576.120        E(kin)=820.791       temperature=1023.645   |
 | Etotal =755.330    grad(E)=58.880     E(BOND)=229.397    E(ANGL)=382.719    |
 | E(IMPR)=66.193     E(VDW )=22.417     E(CDIH)=41.563     E(NOE )=13.041     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1503.093        E(kin)=806.063       temperature=1005.277   |
 | Etotal =697.030    grad(E)=57.993     E(BOND)=207.014    E(ANGL)=354.177    |
 | E(IMPR)=68.402     E(VDW )=17.845     E(CDIH)=30.807     E(NOE )=18.785     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1568.951        E(kin)=782.852       temperature=976.330    |
 | Etotal =786.099    grad(E)=63.546     E(BOND)=266.317    E(ANGL)=370.237    |
 | E(IMPR)=68.088     E(VDW )=17.824     E(CDIH)=38.325     E(NOE )=25.306     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1588.993        E(kin)=742.803       temperature=926.382    |
 | Etotal =846.191    grad(E)=62.036     E(BOND)=237.391    E(ANGL)=436.152    |
 | E(IMPR)=77.217     E(VDW )=17.591     E(CDIH)=42.019     E(NOE )=35.821     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1603.046        E(kin)=801.447       temperature=999.521    |
 | Etotal =801.599    grad(E)=63.312     E(BOND)=256.607    E(ANGL)=359.413    |
 | E(IMPR)=80.340     E(VDW )=17.326     E(CDIH)=43.277     E(NOE )=44.636     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1638.421        E(kin)=822.880       temperature=1026.251   |
 | Etotal =815.540    grad(E)=61.381     E(BOND)=222.261    E(ANGL)=400.820    |
 | E(IMPR)=81.579     E(VDW )=18.702     E(CDIH)=54.333     E(NOE )=37.846     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1633.116        E(kin)=819.981       temperature=1022.635   |
 | Etotal =813.135    grad(E)=61.920     E(BOND)=244.578    E(ANGL)=371.832    |
 | E(IMPR)=97.611     E(VDW )=19.123     E(CDIH)=39.710     E(NOE )=40.281     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1604.816        E(kin)=785.644       temperature=979.812    |
 | Etotal =819.172    grad(E)=61.841     E(BOND)=260.164    E(ANGL)=359.957    |
 | E(IMPR)=98.513     E(VDW )=20.071     E(CDIH)=37.833     E(NOE )=42.635     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1630.532        E(kin)=805.922       temperature=1005.101   |
 | Etotal =824.610    grad(E)=61.983     E(BOND)=244.258    E(ANGL)=382.355    |
 | E(IMPR)=97.390     E(VDW )=24.047     E(CDIH)=58.906     E(NOE )=17.655     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1633.560        E(kin)=820.887       temperature=1023.765   |
 | Etotal =812.674    grad(E)=63.555     E(BOND)=259.976    E(ANGL)=382.018    |
 | E(IMPR)=75.325     E(VDW )=23.855     E(CDIH)=55.322     E(NOE )=16.177     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1611.512        E(kin)=797.120       temperature=994.124    |
 | Etotal =814.391    grad(E)=61.255     E(BOND)=247.840    E(ANGL)=387.680    |
 | E(IMPR)=78.745     E(VDW )=24.390     E(CDIH)=49.356     E(NOE )=26.381     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1591.889        E(kin)=814.135       temperature=1015.345   |
 | Etotal =777.753    grad(E)=59.924     E(BOND)=212.482    E(ANGL)=366.603    |
 | E(IMPR)=107.976    E(VDW )=21.079     E(CDIH)=40.488     E(NOE )=29.125     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1566.028        E(kin)=808.711       temperature=1008.580   |
 | Etotal =757.317    grad(E)=60.552     E(BOND)=228.863    E(ANGL)=365.509    |
 | E(IMPR)=82.286     E(VDW )=19.972     E(CDIH)=38.532     E(NOE )=22.156     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1575.231        E(kin)=835.232       temperature=1041.655   |
 | Etotal =739.999    grad(E)=60.120     E(BOND)=253.650    E(ANGL)=333.849    |
 | E(IMPR)=67.795     E(VDW )=20.775     E(CDIH)=39.777     E(NOE )=24.154     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1586.156        E(kin)=774.333       temperature=965.706    |
 | Etotal =811.823    grad(E)=63.529     E(BOND)=255.913    E(ANGL)=389.485    |
 | E(IMPR)=74.660     E(VDW )=22.196     E(CDIH)=46.311     E(NOE )=23.257     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1595.541        E(kin)=805.881       temperature=1005.050   |
 | Etotal =789.660    grad(E)=64.064     E(BOND)=239.300    E(ANGL)=383.075    |
 | E(IMPR)=78.521     E(VDW )=25.697     E(CDIH)=46.782     E(NOE )=16.285     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1593.286        E(kin)=795.000       temperature=991.481    |
 | Etotal =798.285    grad(E)=63.949     E(BOND)=268.227    E(ANGL)=350.799    |
 | E(IMPR)=89.236     E(VDW )=27.651     E(CDIH)=45.364     E(NOE )=17.008     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1597.562        E(kin)=788.097       temperature=982.870    |
 | Etotal =809.466    grad(E)=64.292     E(BOND)=249.100    E(ANGL)=374.478    |
 | E(IMPR)=101.196    E(VDW )=28.816     E(CDIH)=35.135     E(NOE )=20.740     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1592.950        E(kin)=816.324       temperature=1018.074   |
 | Etotal =776.626    grad(E)=61.863     E(BOND)=231.632    E(ANGL)=377.076    |
 | E(IMPR)=80.872     E(VDW )=27.440     E(CDIH)=40.960     E(NOE )=18.647     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1626.829        E(kin)=820.194       temperature=1022.901   |
 | Etotal =806.635    grad(E)=65.010     E(BOND)=251.714    E(ANGL)=378.350    |
 | E(IMPR)=91.866     E(VDW )=28.593     E(CDIH)=36.705     E(NOE )=19.407     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1593.649        E(kin)=811.382       temperature=1011.911   |
 | Etotal =782.267    grad(E)=64.095     E(BOND)=259.699    E(ANGL)=352.210    |
 | E(IMPR)=82.902     E(VDW )=28.564     E(CDIH)=40.822     E(NOE )=18.070     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1604.381        E(kin)=779.630       temperature=972.311    |
 | Etotal =824.751    grad(E)=66.374     E(BOND)=276.220    E(ANGL)=380.840    |
 | E(IMPR)=70.904     E(VDW )=26.954     E(CDIH)=44.748     E(NOE )=25.084     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1636.603        E(kin)=821.619       temperature=1024.678   |
 | Etotal =814.983    grad(E)=64.681     E(BOND)=257.357    E(ANGL)=383.221    |
 | E(IMPR)=84.307     E(VDW )=26.178     E(CDIH)=42.639     E(NOE )=21.282     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1598.038        E(kin)=832.641       temperature=1038.424   |
 | Etotal =765.396    grad(E)=60.587     E(BOND)=219.468    E(ANGL)=379.022    |
 | E(IMPR)=79.330     E(VDW )=25.278     E(CDIH)=40.661     E(NOE )=21.637     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1622.730        E(kin)=800.973       temperature=998.930    |
 | Etotal =821.757    grad(E)=66.044     E(BOND)=280.516    E(ANGL)=385.942    |
 | E(IMPR)=66.891     E(VDW )=25.964     E(CDIH)=34.511     E(NOE )=27.934     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1618.284        E(kin)=762.820       temperature=951.347    |
 | Etotal =855.464    grad(E)=65.076     E(BOND)=266.478    E(ANGL)=380.189    |
 | E(IMPR)=123.602    E(VDW )=26.759     E(CDIH)=36.303     E(NOE )=22.134     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1623.570        E(kin)=787.283       temperature=981.856    |
 | Etotal =836.287    grad(E)=65.498     E(BOND)=272.613    E(ANGL)=375.642    |
 | E(IMPR)=101.886    E(VDW )=25.405     E(CDIH)=34.774     E(NOE )=25.967     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1586.887        E(kin)=800.897       temperature=998.834    |
 | Etotal =785.990    grad(E)=63.301     E(BOND)=264.768    E(ANGL)=342.568    |
 | E(IMPR)=95.730     E(VDW )=27.570     E(CDIH)=34.877     E(NOE )=20.478     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1646.474        E(kin)=799.578       temperature=997.190    |
 | Etotal =846.896    grad(E)=64.226     E(BOND)=272.688    E(ANGL)=396.388    |
 | E(IMPR)=76.870     E(VDW )=29.711     E(CDIH)=43.878     E(NOE )=27.360     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1622.281        E(kin)=801.895       temperature=1000.079   |
 | Etotal =820.387    grad(E)=62.592     E(BOND)=240.854    E(ANGL)=359.341    |
 | E(IMPR)=89.838     E(VDW )=30.035     E(CDIH)=61.683     E(NOE )=38.636     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1627.111        E(kin)=795.563       temperature=992.182    |
 | Etotal =831.549    grad(E)=68.976     E(BOND)=268.837    E(ANGL)=371.088    |
 | E(IMPR)=74.960     E(VDW )=27.870     E(CDIH)=51.084     E(NOE )=37.709     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1604.468        E(kin)=799.328       temperature=996.877    |
 | Etotal =805.140    grad(E)=64.139     E(BOND)=277.694    E(ANGL)=363.262    |
 | E(IMPR)=96.031     E(VDW )=23.123     E(CDIH)=31.710     E(NOE )=13.321     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1586.222        E(kin)=813.993       temperature=1015.167   |
 | Etotal =772.228    grad(E)=63.291     E(BOND)=249.947    E(ANGL)=373.530    |
 | E(IMPR)=88.796     E(VDW )=18.929     E(CDIH)=26.271     E(NOE )=14.756     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1616.001        E(kin)=770.128       temperature=960.461    |
 | Etotal =845.872    grad(E)=65.582     E(BOND)=257.545    E(ANGL)=426.755    |
 | E(IMPR)=76.031     E(VDW )=18.384     E(CDIH)=48.590     E(NOE )=18.568     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1607.235        E(kin)=787.788       temperature=982.485    |
 | Etotal =819.447    grad(E)=65.544     E(BOND)=248.602    E(ANGL)=404.768    |
 | E(IMPR)=93.600     E(VDW )=16.009     E(CDIH)=46.984     E(NOE )=9.485      |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1598.755        E(kin)=853.762       temperature=1064.764   |
 | Etotal =744.993    grad(E)=61.831     E(BOND)=243.539    E(ANGL)=336.545    |
 | E(IMPR)=90.742     E(VDW )=16.022     E(CDIH)=43.075     E(NOE )=15.070     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1607.321        E(kin)=816.326       temperature=1018.077   |
 | Etotal =790.995    grad(E)=63.158     E(BOND)=237.117    E(ANGL)=397.205    |
 | E(IMPR)=92.570     E(VDW )=16.334     E(CDIH)=39.220     E(NOE )=8.549      |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1622.437        E(kin)=792.473       temperature=988.329    |
 | Etotal =829.964    grad(E)=65.880     E(BOND)=303.109    E(ANGL)=379.009    |
 | E(IMPR)=76.146     E(VDW )=13.879     E(CDIH)=32.180     E(NOE )=25.641     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1614.286        E(kin)=774.192       temperature=965.529    |
 | Etotal =840.094    grad(E)=66.224     E(BOND)=247.689    E(ANGL)=400.361    |
 | E(IMPR)=102.365    E(VDW )=14.521     E(CDIH)=44.489     E(NOE )=30.668     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1618.703        E(kin)=735.077       temperature=916.748    |
 | Etotal =883.626    grad(E)=67.857     E(BOND)=288.302    E(ANGL)=421.919    |
 | E(IMPR)=85.403     E(VDW )=13.210     E(CDIH)=49.109     E(NOE )=25.684     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1614.453        E(kin)=748.129       temperature=933.026    |
 | Etotal =866.324    grad(E)=67.000     E(BOND)=272.500    E(ANGL)=419.511    |
 | E(IMPR)=88.310     E(VDW )=12.109     E(CDIH)=47.059     E(NOE )=26.835     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1605.356        E(kin)=806.878       temperature=1006.294   |
 | Etotal =798.477    grad(E)=66.082     E(BOND)=261.782    E(ANGL)=382.489    |
 | E(IMPR)=71.248     E(VDW )=12.190     E(CDIH)=57.341     E(NOE )=13.427     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1639.454        E(kin)=832.699       temperature=1038.496   |
 | Etotal =806.755    grad(E)=64.042     E(BOND)=280.934    E(ANGL)=353.027    |
 | E(IMPR)=65.085     E(VDW )=12.234     E(CDIH)=60.217     E(NOE )=35.259     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1640.861        E(kin)=796.094       temperature=992.844    |
 | Etotal =844.767    grad(E)=66.830     E(BOND)=246.470    E(ANGL)=413.205    |
 | E(IMPR)=81.176     E(VDW )=12.309     E(CDIH)=67.533     E(NOE )=24.074     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1622.073        E(kin)=818.027       temperature=1020.197   |
 | Etotal =804.047    grad(E)=62.759     E(BOND)=235.507    E(ANGL)=424.282    |
 | E(IMPR)=61.508     E(VDW )=12.178     E(CDIH)=57.957     E(NOE )=12.614     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1652.129        E(kin)=833.819       temperature=1039.894   |
 | Etotal =818.309    grad(E)=66.283     E(BOND)=258.898    E(ANGL)=391.330    |
 | E(IMPR)=84.497     E(VDW )=12.949     E(CDIH)=59.705     E(NOE )=10.930     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1610.702        E(kin)=759.891       temperature=947.694    |
 | Etotal =850.812    grad(E)=66.552     E(BOND)=282.188    E(ANGL)=399.379    |
 | E(IMPR)=72.232     E(VDW )=12.661     E(CDIH)=66.336     E(NOE )=18.016     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1593.252        E(kin)=793.601       temperature=989.735    |
 | Etotal =799.651    grad(E)=65.497     E(BOND)=262.151    E(ANGL)=392.332    |
 | E(IMPR)=59.706     E(VDW )=13.037     E(CDIH)=51.238     E(NOE )=21.186     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1608.833        E(kin)=799.848       temperature=997.526    |
 | Etotal =808.985    grad(E)=66.799     E(BOND)=264.882    E(ANGL)=380.267    |
 | E(IMPR)=81.936     E(VDW )=14.801     E(CDIH)=44.440     E(NOE )=22.659     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1610.425        E(kin)=788.102       temperature=982.877    |
 | Etotal =822.323    grad(E)=66.515     E(BOND)=288.093    E(ANGL)=356.049    |
 | E(IMPR)=91.627     E(VDW )=13.998     E(CDIH)=51.246     E(NOE )=21.310     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1623.387        E(kin)=816.745       temperature=1018.599   |
 | Etotal =806.643    grad(E)=66.089     E(BOND)=284.743    E(ANGL)=363.976    |
 | E(IMPR)=76.175     E(VDW )=15.989     E(CDIH)=43.081     E(NOE )=22.678     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1592.249        E(kin)=808.594       temperature=1008.434   |
 | Etotal =783.655    grad(E)=64.715     E(BOND)=271.712    E(ANGL)=365.489    |
 | E(IMPR)=72.262     E(VDW )=17.616     E(CDIH)=33.689     E(NOE )=22.887     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1612.637        E(kin)=810.418       temperature=1010.709   |
 | Etotal =802.219    grad(E)=63.564     E(BOND)=266.929    E(ANGL)=352.472    |
 | E(IMPR)=90.824     E(VDW )=18.480     E(CDIH)=45.371     E(NOE )=28.143     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1634.283        E(kin)=793.732       temperature=989.898    |
 | Etotal =840.551    grad(E)=67.125     E(BOND)=286.203    E(ANGL)=397.624    |
 | E(IMPR)=91.260     E(VDW )=20.200     E(CDIH)=32.570     E(NOE )=12.694     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1621.708        E(kin)=800.324       temperature=998.119    |
 | Etotal =821.385    grad(E)=64.028     E(BOND)=256.256    E(ANGL)=394.904    |
 | E(IMPR)=90.417     E(VDW )=20.113     E(CDIH)=27.831     E(NOE )=31.864     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1609.756        E(kin)=807.832       temperature=1007.483   |
 | Etotal =801.925    grad(E)=65.369     E(BOND)=259.335    E(ANGL)=398.366    |
 | E(IMPR)=75.259     E(VDW )=18.646     E(CDIH)=31.006     E(NOE )=19.312     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1618.634        E(kin)=796.367       temperature=993.185    |
 | Etotal =822.267    grad(E)=64.083     E(BOND)=278.011    E(ANGL)=404.901    |
 | E(IMPR)=72.026     E(VDW )=18.915     E(CDIH)=39.203     E(NOE )=9.212      |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1606.668        E(kin)=812.428       temperature=1013.215   |
 | Etotal =794.240    grad(E)=64.884     E(BOND)=254.884    E(ANGL)=386.859    |
 | E(IMPR)=86.696     E(VDW )=18.066     E(CDIH)=30.795     E(NOE )=16.940     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1590.974        E(kin)=802.440       temperature=1000.758   |
 | Etotal =788.534    grad(E)=67.753     E(BOND)=270.191    E(ANGL)=357.304    |
 | E(IMPR)=89.027     E(VDW )=18.866     E(CDIH)=36.959     E(NOE )=16.188     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1596.994        E(kin)=834.651       temperature=1040.930   |
 | Etotal =762.343    grad(E)=62.167     E(BOND)=212.315    E(ANGL)=413.408    |
 | E(IMPR)=74.182     E(VDW )=19.108     E(CDIH)=30.294     E(NOE )=13.035     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1582.482        E(kin)=798.350       temperature=995.658    |
 | Etotal =784.132    grad(E)=64.557     E(BOND)=272.211    E(ANGL)=357.259    |
 | E(IMPR)=81.957     E(VDW )=18.352     E(CDIH)=27.712     E(NOE )=26.641     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1583.654        E(kin)=784.328       temperature=978.170    |
 | Etotal =799.326    grad(E)=65.013     E(BOND)=252.387    E(ANGL)=386.434    |
 | E(IMPR)=91.004     E(VDW )=18.301     E(CDIH)=28.262     E(NOE )=22.939     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1578.723        E(kin)=819.567       temperature=1022.118   |
 | Etotal =759.156    grad(E)=64.819     E(BOND)=267.737    E(ANGL)=345.140    |
 | E(IMPR)=84.195     E(VDW )=18.863     E(CDIH)=30.491     E(NOE )=12.731     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1593.858        E(kin)=820.113       temperature=1022.799   |
 | Etotal =773.746    grad(E)=64.477     E(BOND)=260.701    E(ANGL)=373.185    |
 | E(IMPR)=77.171     E(VDW )=18.722     E(CDIH)=29.464     E(NOE )=14.502     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1622.308        E(kin)=844.909       temperature=1053.724   |
 | Etotal =777.399    grad(E)=64.054     E(BOND)=263.993    E(ANGL)=357.021    |
 | E(IMPR)=71.046     E(VDW )=19.435     E(CDIH)=34.221     E(NOE )=31.684     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1642.336        E(kin)=756.227       temperature=943.125    |
 | Etotal =886.108    grad(E)=68.315     E(BOND)=275.086    E(ANGL)=432.418    |
 | E(IMPR)=102.203    E(VDW )=20.918     E(CDIH)=26.652     E(NOE )=28.831     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1612.264        E(kin)=777.704       temperature=969.909    |
 | Etotal =834.560    grad(E)=66.916     E(BOND)=290.454    E(ANGL)=367.963    |
 | E(IMPR)=107.738    E(VDW )=18.096     E(CDIH)=30.322     E(NOE )=19.987     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1628.691        E(kin)=840.332       temperature=1048.016   |
 | Etotal =788.358    grad(E)=65.263     E(BOND)=276.474    E(ANGL)=370.690    |
 | E(IMPR)=72.713     E(VDW )=17.698     E(CDIH)=29.410     E(NOE )=21.372     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1614.689        E(kin)=789.512       temperature=984.635    |
 | Etotal =825.177    grad(E)=67.375     E(BOND)=297.339    E(ANGL)=383.757    |
 | E(IMPR)=78.905     E(VDW )=18.755     E(CDIH)=27.255     E(NOE )=19.166     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1636.547        E(kin)=787.177       temperature=981.723    |
 | Etotal =849.370    grad(E)=67.919     E(BOND)=314.761    E(ANGL)=394.267    |
 | E(IMPR)=70.324     E(VDW )=19.245     E(CDIH)=30.346     E(NOE )=20.427     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1618.028        E(kin)=798.076       temperature=995.316    |
 | Etotal =819.952    grad(E)=64.537     E(BOND)=284.702    E(ANGL)=397.697    |
 | E(IMPR)=69.012     E(VDW )=20.664     E(CDIH)=34.749     E(NOE )=13.127     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1599.963        E(kin)=862.448       temperature=1075.597   |
 | Etotal =737.515    grad(E)=63.757     E(BOND)=231.008    E(ANGL)=364.350    |
 | E(IMPR)=70.952     E(VDW )=20.612     E(CDIH)=35.220     E(NOE )=15.373     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1604.857        E(kin)=816.329       temperature=1018.080   |
 | Etotal =788.528    grad(E)=67.843     E(BOND)=274.479    E(ANGL)=375.839    |
 | E(IMPR)=83.213     E(VDW )=18.531     E(CDIH)=28.049     E(NOE )=8.418      |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1621.060        E(kin)=824.305       temperature=1028.027   |
 | Etotal =796.756    grad(E)=66.926     E(BOND)=287.412    E(ANGL)=356.083    |
 | E(IMPR)=73.131     E(VDW )=18.625     E(CDIH)=36.896     E(NOE )=24.609     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1614.160        E(kin)=794.024       temperature=990.263    |
 | Etotal =820.136    grad(E)=68.876     E(BOND)=292.802    E(ANGL)=383.258    |
 | E(IMPR)=81.126     E(VDW )=18.302     E(CDIH)=24.807     E(NOE )=19.841     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1603.170        E(kin)=767.747       temperature=957.491    |
 | Etotal =835.423    grad(E)=67.426     E(BOND)=281.273    E(ANGL)=391.405    |
 | E(IMPR)=82.019     E(VDW )=17.999     E(CDIH)=26.986     E(NOE )=35.742     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1594.209        E(kin)=849.490       temperature=1059.437   |
 | Etotal =744.719    grad(E)=62.798     E(BOND)=248.481    E(ANGL)=360.877    |
 | E(IMPR)=74.258     E(VDW )=18.426     E(CDIH)=23.757     E(NOE )=18.920     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1606.688        E(kin)=802.218       temperature=1000.482   |
 | Etotal =804.471    grad(E)=66.806     E(BOND)=293.204    E(ANGL)=381.600    |
 | E(IMPR)=73.063     E(VDW )=20.779     E(CDIH)=24.761     E(NOE )=11.064     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1600.643        E(kin)=796.554       temperature=993.418    |
 | Etotal =804.090    grad(E)=68.716     E(BOND)=242.953    E(ANGL)=411.999    |
 | E(IMPR)=77.814     E(VDW )=20.062     E(CDIH)=37.794     E(NOE )=13.468     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1606.892        E(kin)=821.178       temperature=1024.128   |
 | Etotal =785.714    grad(E)=68.449     E(BOND)=290.306    E(ANGL)=355.891    |
 | E(IMPR)=70.936     E(VDW )=18.006     E(CDIH)=42.861     E(NOE )=7.713      |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1610.093        E(kin)=762.473       temperature=950.914    |
 | Etotal =847.620    grad(E)=71.137     E(BOND)=271.920    E(ANGL)=425.059    |
 | E(IMPR)=79.052     E(VDW )=18.679     E(CDIH)=41.045     E(NOE )=11.866     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1607.343        E(kin)=794.679       temperature=991.080    |
 | Etotal =812.664    grad(E)=68.987     E(BOND)=284.920    E(ANGL)=401.556    |
 | E(IMPR)=70.073     E(VDW )=16.206     E(CDIH)=30.261     E(NOE )=9.648      |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1606.249        E(kin)=788.291       temperature=983.113    |
 | Etotal =817.958    grad(E)=68.930     E(BOND)=297.815    E(ANGL)=397.434    |
 | E(IMPR)=63.978     E(VDW )=16.073     E(CDIH)=28.309     E(NOE )=14.348     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1596.383        E(kin)=764.860       temperature=953.891    |
 | Etotal =831.523    grad(E)=68.424     E(BOND)=260.710    E(ANGL)=419.946    |
 | E(IMPR)=91.092     E(VDW )=18.302     E(CDIH)=22.029     E(NOE )=19.445     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1601.956        E(kin)=806.982       temperature=1006.423   |
 | Etotal =794.973    grad(E)=69.823     E(BOND)=273.443    E(ANGL)=396.854    |
 | E(IMPR)=57.345     E(VDW )=17.716     E(CDIH)=25.932     E(NOE )=23.684     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1621.880        E(kin)=791.779       temperature=987.463    |
 | Etotal =830.101    grad(E)=68.392     E(BOND)=290.372    E(ANGL)=391.638    |
 | E(IMPR)=80.154     E(VDW )=19.878     E(CDIH)=36.932     E(NOE )=11.127     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1633.632        E(kin)=805.661       temperature=1004.776   |
 | Etotal =827.971    grad(E)=69.266     E(BOND)=277.312    E(ANGL)=395.794    |
 | E(IMPR)=85.612     E(VDW )=20.860     E(CDIH)=40.127     E(NOE )=8.267      |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1616.598        E(kin)=782.380       temperature=975.741    |
 | Etotal =834.218    grad(E)=65.580     E(BOND)=253.250    E(ANGL)=423.796    |
 | E(IMPR)=87.470     E(VDW )=19.894     E(CDIH)=39.687     E(NOE )=10.122     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1636.054        E(kin)=776.035       temperature=967.828    |
 | Etotal =860.019    grad(E)=70.573     E(BOND)=284.113    E(ANGL)=404.594    |
 | E(IMPR)=88.614     E(VDW )=19.097     E(CDIH)=38.846     E(NOE )=24.756     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1651.339        E(kin)=830.165       temperature=1035.336   |
 | Etotal =821.173    grad(E)=66.976     E(BOND)=242.110    E(ANGL)=411.531    |
 | E(IMPR)=95.673     E(VDW )=18.449     E(CDIH)=34.113     E(NOE )=19.297     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1645.182        E(kin)=805.612       temperature=1004.715   |
 | Etotal =839.570    grad(E)=64.292     E(BOND)=260.312    E(ANGL)=419.507    |
 | E(IMPR)=87.767     E(VDW )=18.607     E(CDIH)=36.844     E(NOE )=16.533     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1640.932        E(kin)=782.243       temperature=975.570    |
 | Etotal =858.690    grad(E)=66.979     E(BOND)=276.052    E(ANGL)=409.266    |
 | E(IMPR)=100.293    E(VDW )=18.165     E(CDIH)=41.149     E(NOE )=13.766     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1643.818        E(kin)=784.837       temperature=978.805    |
 | Etotal =858.981    grad(E)=69.421     E(BOND)=282.963    E(ANGL)=394.135    |
 | E(IMPR)=104.582    E(VDW )=19.109     E(CDIH)=42.068     E(NOE )=16.124     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1643.593        E(kin)=742.746       temperature=926.311    |
 | Etotal =900.848    grad(E)=71.658     E(BOND)=303.944    E(ANGL)=422.151    |
 | E(IMPR)=96.156     E(VDW )=18.237     E(CDIH)=40.850     E(NOE )=19.510     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1639.210        E(kin)=765.783       temperature=955.042    |
 | Etotal =873.427    grad(E)=67.348     E(BOND)=290.556    E(ANGL)=396.240    |
 | E(IMPR)=111.420    E(VDW )=18.321     E(CDIH)=45.919     E(NOE )=10.972     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1642.226        E(kin)=805.277       temperature=1004.297   |
 | Etotal =836.949    grad(E)=69.142     E(BOND)=276.157    E(ANGL)=396.641    |
 | E(IMPR)=87.752     E(VDW )=18.006     E(CDIH)=37.588     E(NOE )=20.805     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1624.910        E(kin)=832.737       temperature=1038.544   |
 | Etotal =792.173    grad(E)=64.643     E(BOND)=255.343    E(ANGL)=382.466    |
 | E(IMPR)=80.358     E(VDW )=18.153     E(CDIH)=34.935     E(NOE )=20.919     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1641.210        E(kin)=810.216       temperature=1010.456   |
 | Etotal =830.994    grad(E)=68.830     E(BOND)=275.592    E(ANGL)=385.068    |
 | E(IMPR)=85.938     E(VDW )=18.374     E(CDIH)=40.403     E(NOE )=25.618     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1643.033        E(kin)=768.100       temperature=957.932    |
 | Etotal =874.933    grad(E)=71.301     E(BOND)=295.379    E(ANGL)=390.698    |
 | E(IMPR)=90.701     E(VDW )=18.009     E(CDIH)=47.165     E(NOE )=32.981     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1647.068        E(kin)=833.243       temperature=1039.174   |
 | Etotal =813.826    grad(E)=66.168     E(BOND)=270.921    E(ANGL)=389.532    |
 | E(IMPR)=74.653     E(VDW )=17.403     E(CDIH)=48.928     E(NOE )=12.389     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1633.784        E(kin)=769.687       temperature=959.911    |
 | Etotal =864.096    grad(E)=69.287     E(BOND)=300.687    E(ANGL)=400.749    |
 | E(IMPR)=88.138     E(VDW )=15.961     E(CDIH)=41.846     E(NOE )=16.715     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1635.026        E(kin)=798.141       temperature=995.397    |
 | Etotal =836.886    grad(E)=67.607     E(BOND)=281.925    E(ANGL)=414.093    |
 | E(IMPR)=63.090     E(VDW )=15.861     E(CDIH)=43.540     E(NOE )=18.376     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1619.075        E(kin)=824.294       temperature=1028.014   |
 | Etotal =794.781    grad(E)=65.770     E(BOND)=294.022    E(ANGL)=349.515    |
 | E(IMPR)=74.114     E(VDW )=17.274     E(CDIH)=41.609     E(NOE )=18.247     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1621.753        E(kin)=825.147       temperature=1029.077   |
 | Etotal =796.606    grad(E)=65.775     E(BOND)=283.058    E(ANGL)=377.504    |
 | E(IMPR)=72.935     E(VDW )=17.470     E(CDIH)=37.917     E(NOE )=7.722      |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1618.474        E(kin)=781.627       temperature=974.802    |
 | Etotal =836.847    grad(E)=68.595     E(BOND)=335.630    E(ANGL)=344.791    |
 | E(IMPR)=73.417     E(VDW )=19.075     E(CDIH)=48.067     E(NOE )=15.868     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1647.213        E(kin)=835.070       temperature=1041.453   |
 | Etotal =812.144    grad(E)=66.175     E(BOND)=277.192    E(ANGL)=387.356    |
 | E(IMPR)=70.450     E(VDW )=20.389     E(CDIH)=45.810     E(NOE )=10.946     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1634.669        E(kin)=786.377       temperature=980.726    |
 | Etotal =848.292    grad(E)=68.842     E(BOND)=301.547    E(ANGL)=378.683    |
 | E(IMPR)=94.245     E(VDW )=20.419     E(CDIH)=40.829     E(NOE )=12.571     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1630.085        E(kin)=815.628       temperature=1017.207   |
 | Etotal =814.456    grad(E)=65.644     E(BOND)=296.029    E(ANGL)=353.963    |
 | E(IMPR)=77.922     E(VDW )=20.638     E(CDIH)=44.683     E(NOE )=21.221     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1657.463        E(kin)=792.898       temperature=988.858    |
 | Etotal =864.565    grad(E)=70.487     E(BOND)=296.871    E(ANGL)=406.562    |
 | E(IMPR)=84.118     E(VDW )=20.337     E(CDIH)=42.609     E(NOE )=14.068     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1634.635        E(kin)=763.915       temperature=952.712    |
 | Etotal =870.720    grad(E)=68.490     E(BOND)=280.235    E(ANGL)=426.352    |
 | E(IMPR)=76.040     E(VDW )=18.945     E(CDIH)=49.854     E(NOE )=19.295     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1627.306        E(kin)=795.336       temperature=991.899    |
 | Etotal =831.970    grad(E)=65.321     E(BOND)=270.484    E(ANGL)=400.496    |
 | E(IMPR)=72.010     E(VDW )=18.238     E(CDIH)=41.993     E(NOE )=28.749     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1653.133        E(kin)=794.500       temperature=990.857    |
 | Etotal =858.633    grad(E)=68.350     E(BOND)=287.855    E(ANGL)=400.371    |
 | E(IMPR)=92.323     E(VDW )=19.590     E(CDIH)=40.922     E(NOE )=17.573     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1631.423        E(kin)=794.115       temperature=990.376    |
 | Etotal =837.309    grad(E)=68.396     E(BOND)=266.005    E(ANGL)=408.578    |
 | E(IMPR)=86.343     E(VDW )=20.312     E(CDIH)=37.614     E(NOE )=18.457     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1626.643        E(kin)=811.975       temperature=1012.651   |
 | Etotal =814.668    grad(E)=69.340     E(BOND)=293.812    E(ANGL)=379.765    |
 | E(IMPR)=74.920     E(VDW )=19.175     E(CDIH)=38.143     E(NOE )=8.854      |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1620.498        E(kin)=743.120       temperature=926.779    |
 | Etotal =877.377    grad(E)=72.617     E(BOND)=300.261    E(ANGL)=413.054    |
 | E(IMPR)=84.175     E(VDW )=18.178     E(CDIH)=46.747     E(NOE )=14.963     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1656.896        E(kin)=787.127       temperature=981.661    |
 | Etotal =869.769    grad(E)=68.848     E(BOND)=307.977    E(ANGL)=396.355    |
 | E(IMPR)=81.199     E(VDW )=17.098     E(CDIH)=38.766     E(NOE )=28.374     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1634.289        E(kin)=791.626       temperature=987.273    |
 | Etotal =842.663    grad(E)=70.182     E(BOND)=307.098    E(ANGL)=374.395    |
 | E(IMPR)=91.369     E(VDW )=16.746     E(CDIH)=40.326     E(NOE )=12.729     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1617.419        E(kin)=784.498       temperature=978.382    |
 | Etotal =832.922    grad(E)=68.414     E(BOND)=247.853    E(ANGL)=429.809    |
 | E(IMPR)=80.088     E(VDW )=17.772     E(CDIH)=45.934     E(NOE )=11.465     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1638.292        E(kin)=786.430       temperature=980.792    |
 | Etotal =851.862    grad(E)=70.464     E(BOND)=325.546    E(ANGL)=378.924    |
 | E(IMPR)=77.457     E(VDW )=17.616     E(CDIH)=39.064     E(NOE )=13.255     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1618.027        E(kin)=804.096       temperature=1002.825   |
 | Etotal =813.931    grad(E)=69.644     E(BOND)=337.193    E(ANGL)=344.571    |
 | E(IMPR)=70.321     E(VDW )=17.100     E(CDIH)=29.409     E(NOE )=15.336     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1623.119        E(kin)=772.691       temperature=963.657    |
 | Etotal =850.429    grad(E)=72.259     E(BOND)=313.658    E(ANGL)=412.023    |
 | E(IMPR)=69.264     E(VDW )=18.170     E(CDIH)=27.187     E(NOE )=10.127     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1645.933        E(kin)=781.914       temperature=975.160    |
 | Etotal =864.018    grad(E)=70.747     E(BOND)=302.958    E(ANGL)=408.438    |
 | E(IMPR)=83.609     E(VDW )=18.618     E(CDIH)=34.438     E(NOE )=15.957     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1639.878        E(kin)=803.632       temperature=1002.246   |
 | Etotal =836.246    grad(E)=71.772     E(BOND)=339.653    E(ANGL)=335.444    |
 | E(IMPR)=93.589     E(VDW )=18.250     E(CDIH)=35.706     E(NOE )=13.604     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1631.201        E(kin)=829.766       temperature=1034.838   |
 | Etotal =801.435    grad(E)=69.294     E(BOND)=274.109    E(ANGL)=380.378    |
 | E(IMPR)=80.335     E(VDW )=20.133     E(CDIH)=35.987     E(NOE )=10.493     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1629.243        E(kin)=812.727       temperature=1013.588   |
 | Etotal =816.516    grad(E)=69.197     E(BOND)=345.051    E(ANGL)=333.956    |
 | E(IMPR)=69.622     E(VDW )=19.377     E(CDIH)=37.227     E(NOE )=11.283     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1636.178        E(kin)=746.659       temperature=931.192    |
 | Etotal =889.519    grad(E)=73.589     E(BOND)=363.649    E(ANGL)=378.329    |
 | E(IMPR)=84.972     E(VDW )=19.317     E(CDIH)=27.830     E(NOE )=15.421     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1643.200        E(kin)=820.658       temperature=1023.480   |
 | Etotal =822.541    grad(E)=68.981     E(BOND)=275.657    E(ANGL)=374.288    |
 | E(IMPR)=96.881     E(VDW )=18.960     E(CDIH)=29.908     E(NOE )=26.847     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1658.873        E(kin)=786.522       temperature=980.907    |
 | Etotal =872.351    grad(E)=71.461     E(BOND)=308.671    E(ANGL)=402.789    |
 | E(IMPR)=93.923     E(VDW )=19.153     E(CDIH)=37.534     E(NOE )=10.281     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1639.215        E(kin)=781.813       temperature=975.034    |
 | Etotal =857.402    grad(E)=70.473     E(BOND)=305.187    E(ANGL)=372.776    |
 | E(IMPR)=117.949    E(VDW )=19.867     E(CDIH)=35.252     E(NOE )=6.371      |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1666.273        E(kin)=813.701       temperature=1014.803   |
 | Etotal =852.572    grad(E)=71.335     E(BOND)=317.086    E(ANGL)=374.440    |
 | E(IMPR)=82.364     E(VDW )=21.630     E(CDIH)=38.163     E(NOE )=18.888     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1644.544        E(kin)=798.099       temperature=995.346    |
 | Etotal =846.445    grad(E)=72.140     E(BOND)=306.900    E(ANGL)=389.707    |
 | E(IMPR)=77.359     E(VDW )=21.451     E(CDIH)=42.913     E(NOE )=8.117      |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1631.862        E(kin)=796.557       temperature=993.422    |
 | Etotal =835.305    grad(E)=71.881     E(BOND)=316.678    E(ANGL)=362.440    |
 | E(IMPR)=83.271     E(VDW )=18.797     E(CDIH)=36.539     E(NOE )=17.579     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1621.732        E(kin)=780.162       temperature=972.975    |
 | Etotal =841.569    grad(E)=72.305     E(BOND)=318.215    E(ANGL)=395.047    |
 | E(IMPR)=64.335     E(VDW )=19.385     E(CDIH)=30.940     E(NOE )=13.648     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1637.345        E(kin)=808.271       temperature=1008.031   |
 | Etotal =829.074    grad(E)=68.845     E(BOND)=282.625    E(ANGL)=393.566    |
 | E(IMPR)=80.470     E(VDW )=18.813     E(CDIH)=34.632     E(NOE )=18.967     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1653.865        E(kin)=774.706       temperature=966.171    |
 | Etotal =879.158    grad(E)=71.990     E(BOND)=335.115    E(ANGL)=374.220    |
 | E(IMPR)=90.718     E(VDW )=19.579     E(CDIH)=40.940     E(NOE )=18.586     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1616.083        E(kin)=789.661       temperature=984.822    |
 | Etotal =826.422    grad(E)=70.734     E(BOND)=313.624    E(ANGL)=362.415    |
 | E(IMPR)=84.231     E(VDW )=19.289     E(CDIH)=30.445     E(NOE )=16.419     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1636.292        E(kin)=741.424       temperature=924.663    |
 | Etotal =894.869    grad(E)=72.572     E(BOND)=300.679    E(ANGL)=401.964    |
 | E(IMPR)=103.683    E(VDW )=21.161     E(CDIH)=39.394     E(NOE )=27.988     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1663.709        E(kin)=833.306       temperature=1039.253   |
 | Etotal =830.403    grad(E)=71.223     E(BOND)=328.639    E(ANGL)=337.791    |
 | E(IMPR)=81.042     E(VDW )=20.920     E(CDIH)=48.256     E(NOE )=13.755     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1664.142        E(kin)=786.663       temperature=981.083    |
 | Etotal =877.479    grad(E)=70.746     E(BOND)=293.566    E(ANGL)=417.004    |
 | E(IMPR)=82.821     E(VDW )=21.451     E(CDIH)=40.293     E(NOE )=22.344     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1668.988        E(kin)=761.183       temperature=949.305    |
 | Etotal =907.805    grad(E)=76.362     E(BOND)=333.475    E(ANGL)=406.516    |
 | E(IMPR)=94.294     E(VDW )=22.088     E(CDIH)=41.961     E(NOE )=9.472      |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1648.856        E(kin)=786.627       temperature=981.038    |
 | Etotal =862.229    grad(E)=72.250     E(BOND)=303.250    E(ANGL)=389.652    |
 | E(IMPR)=80.752     E(VDW )=23.465     E(CDIH)=50.940     E(NOE )=14.170     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1669.163        E(kin)=771.285       temperature=961.904    |
 | Etotal =897.878    grad(E)=74.913     E(BOND)=308.016    E(ANGL)=432.840    |
 | E(IMPR)=82.683     E(VDW )=22.678     E(CDIH)=45.893     E(NOE )=5.769      |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1661.686        E(kin)=796.440       temperature=993.275    |
 | Etotal =865.246    grad(E)=73.178     E(BOND)=285.937    E(ANGL)=432.029    |
 | E(IMPR)=69.342     E(VDW )=23.892     E(CDIH)=43.843     E(NOE )=10.203     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1643.129        E(kin)=777.948       temperature=970.214    |
 | Etotal =865.181    grad(E)=73.989     E(BOND)=316.040    E(ANGL)=376.183    |
 | E(IMPR)=100.911    E(VDW )=22.036     E(CDIH)=41.431     E(NOE )=8.581      |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1636.287        E(kin)=801.292       temperature=999.327    |
 | Etotal =834.995    grad(E)=71.976     E(BOND)=308.911    E(ANGL)=377.250    |
 | E(IMPR)=75.242     E(VDW )=19.918     E(CDIH)=41.836     E(NOE )=11.838     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1650.182        E(kin)=768.247       temperature=958.115    |
 | Etotal =881.935    grad(E)=74.594     E(BOND)=329.190    E(ANGL)=406.264    |
 | E(IMPR)=59.759     E(VDW )=18.427     E(CDIH)=43.482     E(NOE )=24.813     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1612.528        E(kin)=806.354       temperature=1005.640   |
 | Etotal =806.174    grad(E)=70.422     E(BOND)=281.953    E(ANGL)=382.949    |
 | E(IMPR)=73.173     E(VDW )=17.180     E(CDIH)=37.961     E(NOE )=12.957     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1621.067        E(kin)=842.616       temperature=1050.864   |
 | Etotal =778.451    grad(E)=65.799     E(BOND)=285.748    E(ANGL)=345.511    |
 | E(IMPR)=78.754     E(VDW )=16.013     E(CDIH)=37.574     E(NOE )=14.851     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1636.833        E(kin)=789.773       temperature=984.962    |
 | Etotal =847.060    grad(E)=73.358     E(BOND)=310.172    E(ANGL)=396.522    |
 | E(IMPR)=73.199     E(VDW )=16.876     E(CDIH)=39.737     E(NOE )=10.554     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1644.919        E(kin)=757.174       temperature=944.306    |
 | Etotal =887.745    grad(E)=75.745     E(BOND)=304.083    E(ANGL)=412.224    |
 | E(IMPR)=113.262    E(VDW )=17.220     E(CDIH)=27.339     E(NOE )=13.616     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1631.593        E(kin)=836.840       temperature=1043.660   |
 | Etotal =794.753    grad(E)=67.043     E(BOND)=283.080    E(ANGL)=363.914    |
 | E(IMPR)=79.240     E(VDW )=17.710     E(CDIH)=28.168     E(NOE )=22.641     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1637.047        E(kin)=820.945       temperature=1023.837   |
 | Etotal =816.102    grad(E)=70.248     E(BOND)=268.183    E(ANGL)=413.249    |
 | E(IMPR)=67.812     E(VDW )=19.543     E(CDIH)=34.043     E(NOE )=13.272     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1611.318        E(kin)=784.558       temperature=978.457    |
 | Etotal =826.760    grad(E)=67.323     E(BOND)=300.323    E(ANGL)=393.953    |
 | E(IMPR)=72.938     E(VDW )=19.020     E(CDIH)=34.476     E(NOE )=6.051      |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1640.900        E(kin)=821.371       temperature=1024.368   |
 | Etotal =819.529    grad(E)=71.688     E(BOND)=293.335    E(ANGL)=392.807    |
 | E(IMPR)=72.549     E(VDW )=18.660     E(CDIH)=32.938     E(NOE )=9.239      |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1636.147        E(kin)=833.247       temperature=1039.180   |
 | Etotal =802.900    grad(E)=69.741     E(BOND)=275.003    E(ANGL)=370.561    |
 | E(IMPR)=85.072     E(VDW )=18.066     E(CDIH)=34.238     E(NOE )=19.961     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1643.153        E(kin)=789.119       temperature=984.145    |
 | Etotal =854.034    grad(E)=71.661     E(BOND)=284.333    E(ANGL)=420.533    |
 | E(IMPR)=84.508     E(VDW )=17.621     E(CDIH)=28.522     E(NOE )=18.518     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1630.866        E(kin)=803.803       temperature=1002.458   |
 | Etotal =827.063    grad(E)=72.636     E(BOND)=297.277    E(ANGL)=380.773    |
 | E(IMPR)=84.401     E(VDW )=15.522     E(CDIH)=20.806     E(NOE )=28.284     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1659.732        E(kin)=799.142       temperature=996.646    |
 | Etotal =860.590    grad(E)=71.285     E(BOND)=290.604    E(ANGL)=389.356    |
 | E(IMPR)=100.145    E(VDW )=15.541     E(CDIH)=28.528     E(NOE )=36.415     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1652.450        E(kin)=766.988       temperature=956.546    |
 | Etotal =885.462    grad(E)=75.142     E(BOND)=335.272    E(ANGL)=376.788    |
 | E(IMPR)=107.897    E(VDW )=15.714     E(CDIH)=27.501     E(NOE )=22.291     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1597.545        E(kin)=763.801       temperature=952.571    |
 | Etotal =833.744    grad(E)=71.031     E(BOND)=302.057    E(ANGL)=391.385    |
 | E(IMPR)=90.738     E(VDW )=15.840     E(CDIH)=25.732     E(NOE )=7.993      |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1623.716        E(kin)=785.256       temperature=979.328    |
 | Etotal =838.460    grad(E)=73.454     E(BOND)=279.539    E(ANGL)=416.265    |
 | E(IMPR)=81.480     E(VDW )=15.552     E(CDIH)=33.975     E(NOE )=11.649     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1618.259        E(kin)=809.356       temperature=1009.384   |
 | Etotal =808.904    grad(E)=72.793     E(BOND)=321.824    E(ANGL)=333.306    |
 | E(IMPR)=82.816     E(VDW )=14.204     E(CDIH)=34.587     E(NOE )=22.167     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1618.016        E(kin)=784.561       temperature=978.462    |
 | Etotal =833.455    grad(E)=69.798     E(BOND)=291.130    E(ANGL)=377.714    |
 | E(IMPR)=73.305     E(VDW )=14.849     E(CDIH)=45.758     E(NOE )=30.699     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1607.797        E(kin)=840.497       temperature=1048.221   |
 | Etotal =767.301    grad(E)=69.718     E(BOND)=282.217    E(ANGL)=341.287    |
 | E(IMPR)=82.448     E(VDW )=15.025     E(CDIH)=30.443     E(NOE )=15.880     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1634.431        E(kin)=791.956       temperature=987.684    |
 | Etotal =842.476    grad(E)=71.073     E(BOND)=278.340    E(ANGL)=404.938    |
 | E(IMPR)=96.689     E(VDW )=16.212     E(CDIH)=32.948     E(NOE )=13.349     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1635.360        E(kin)=801.632       temperature=999.751    |
 | Etotal =833.728    grad(E)=71.900     E(BOND)=299.571    E(ANGL)=386.170    |
 | E(IMPR)=81.762     E(VDW )=17.783     E(CDIH)=33.238     E(NOE )=15.205     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1628.358        E(kin)=806.806       temperature=1006.204   |
 | Etotal =821.552    grad(E)=73.789     E(BOND)=289.705    E(ANGL)=395.119    |
 | E(IMPR)=63.150     E(VDW )=17.645     E(CDIH)=40.131     E(NOE )=15.802     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1634.702        E(kin)=791.536       temperature=987.160    |
 | Etotal =843.166    grad(E)=72.574     E(BOND)=322.496    E(ANGL)=369.702    |
 | E(IMPR)=75.013     E(VDW )=17.313     E(CDIH)=43.105     E(NOE )=15.537     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1629.950        E(kin)=778.949       temperature=971.462    |
 | Etotal =851.001    grad(E)=71.315     E(BOND)=297.819    E(ANGL)=389.308    |
 | E(IMPR)=82.624     E(VDW )=15.686     E(CDIH)=34.871     E(NOE )=30.693     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1651.744        E(kin)=787.140       temperature=981.677    |
 | Etotal =864.604    grad(E)=72.359     E(BOND)=313.367    E(ANGL)=403.289    |
 | E(IMPR)=79.892     E(VDW )=16.866     E(CDIH)=33.466     E(NOE )=17.724     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1661.420        E(kin)=786.089       temperature=980.367    |
 | Etotal =875.331    grad(E)=75.153     E(BOND)=287.261    E(ANGL)=414.234    |
 | E(IMPR)=83.320     E(VDW )=18.762     E(CDIH)=39.736     E(NOE )=32.018     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1649.789        E(kin)=751.751       temperature=937.543    |
 | Etotal =898.038    grad(E)=75.598     E(BOND)=356.313    E(ANGL)=378.511    |
 | E(IMPR)=89.663     E(VDW )=18.185     E(CDIH)=40.623     E(NOE )=14.743     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1624.533        E(kin)=768.291       temperature=958.170    |
 | Etotal =856.242    grad(E)=72.957     E(BOND)=331.561    E(ANGL)=371.728    |
 | E(IMPR)=82.766     E(VDW )=17.751     E(CDIH)=40.643     E(NOE )=11.794     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1634.510        E(kin)=825.446       temperature=1029.451   |
 | Etotal =809.063    grad(E)=70.815     E(BOND)=270.385    E(ANGL)=392.282    |
 | E(IMPR)=81.207     E(VDW )=17.378     E(CDIH)=34.405     E(NOE )=13.406     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1604.666        E(kin)=812.055       temperature=1012.750   |
 | Etotal =792.611    grad(E)=70.872     E(BOND)=271.931    E(ANGL)=383.984    |
 | E(IMPR)=79.866     E(VDW )=17.622     E(CDIH)=27.173     E(NOE )=12.035     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1622.264        E(kin)=797.484       temperature=994.578    |
 | Etotal =824.780    grad(E)=73.481     E(BOND)=309.325    E(ANGL)=369.016    |
 | E(IMPR)=76.553     E(VDW )=18.490     E(CDIH)=31.397     E(NOE )=19.999     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1623.430        E(kin)=819.317       temperature=1021.807   |
 | Etotal =804.112    grad(E)=69.121     E(BOND)=293.518    E(ANGL)=371.936    |
 | E(IMPR)=75.289     E(VDW )=19.814     E(CDIH)=28.455     E(NOE )=15.101     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1612.318        E(kin)=844.565       temperature=1053.294   |
 | Etotal =767.754    grad(E)=67.387     E(BOND)=267.084    E(ANGL)=363.979    |
 | E(IMPR)=68.858     E(VDW )=20.460     E(CDIH)=31.782     E(NOE )=15.591     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1621.316        E(kin)=800.744       temperature=998.644    |
 | Etotal =820.572    grad(E)=68.760     E(BOND)=276.504    E(ANGL)=404.432    |
 | E(IMPR)=78.048     E(VDW )=16.663     E(CDIH)=33.227     E(NOE )=11.698     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1619.934        E(kin)=834.536       temperature=1040.787   |
 | Etotal =785.397    grad(E)=70.221     E(BOND)=303.970    E(ANGL)=342.763    |
 | E(IMPR)=72.984     E(VDW )=14.442     E(CDIH)=37.344     E(NOE )=13.893     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1608.862        E(kin)=788.706       temperature=983.631    |
 | Etotal =820.156    grad(E)=71.388     E(BOND)=318.532    E(ANGL)=353.856    |
 | E(IMPR)=79.235     E(VDW )=13.944     E(CDIH)=34.686     E(NOE )=19.902     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1603.390        E(kin)=758.802       temperature=946.336    |
 | Etotal =844.588    grad(E)=72.667     E(BOND)=334.294    E(ANGL)=376.767    |
 | E(IMPR)=71.103     E(VDW )=14.640     E(CDIH)=37.980     E(NOE )=9.803      |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1602.430        E(kin)=820.468       temperature=1023.242   |
 | Etotal =781.962    grad(E)=68.952     E(BOND)=280.700    E(ANGL)=359.612    |
 | E(IMPR)=78.700     E(VDW )=15.539     E(CDIH)=31.832     E(NOE )=15.579     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1593.744        E(kin)=849.161       temperature=1059.026   |
 | Etotal =744.583    grad(E)=66.404     E(BOND)=251.105    E(ANGL)=358.111    |
 | E(IMPR)=78.567     E(VDW )=15.123     E(CDIH)=27.454     E(NOE )=14.223     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1629.378        E(kin)=800.787       temperature=998.697    |
 | Etotal =828.592    grad(E)=71.915     E(BOND)=294.150    E(ANGL)=390.219    |
 | E(IMPR)=87.040     E(VDW )=15.711     E(CDIH)=30.085     E(NOE )=11.388     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1593.684        E(kin)=784.528       temperature=978.420    |
 | Etotal =809.156    grad(E)=70.288     E(BOND)=285.317    E(ANGL)=363.936    |
 | E(IMPR)=105.488    E(VDW )=17.118     E(CDIH)=23.725     E(NOE )=13.572     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1614.266        E(kin)=811.011       temperature=1011.448   |
 | Etotal =803.255    grad(E)=71.009     E(BOND)=306.867    E(ANGL)=367.163    |
 | E(IMPR)=76.887     E(VDW )=18.869     E(CDIH)=20.508     E(NOE )=12.960     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1594.676        E(kin)=831.303       temperature=1036.755   |
 | Etotal =763.373    grad(E)=69.555     E(BOND)=263.396    E(ANGL)=365.281    |
 | E(IMPR)=83.132     E(VDW )=18.324     E(CDIH)=22.412     E(NOE )=10.828     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1607.150        E(kin)=824.528       temperature=1028.306   |
 | Etotal =782.622    grad(E)=71.053     E(BOND)=313.016    E(ANGL)=337.422    |
 | E(IMPR)=65.743     E(VDW )=17.948     E(CDIH)=36.037     E(NOE )=12.455     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1595.990        E(kin)=772.208       temperature=963.056    |
 | Etotal =823.782    grad(E)=73.994     E(BOND)=308.225    E(ANGL)=396.155    |
 | E(IMPR)=62.001     E(VDW )=16.774     E(CDIH)=30.632     E(NOE )=9.994      |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1594.549        E(kin)=791.355       temperature=986.934    |
 | Etotal =803.194    grad(E)=73.115     E(BOND)=327.051    E(ANGL)=341.425    |
 | E(IMPR)=61.124     E(VDW )=16.045     E(CDIH)=29.056     E(NOE )=28.493     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1607.219        E(kin)=798.037       temperature=995.268    |
 | Etotal =809.182    grad(E)=72.483     E(BOND)=331.333    E(ANGL)=354.135    |
 | E(IMPR)=68.632     E(VDW )=14.546     E(CDIH)=26.536     E(NOE )=14.000     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1599.680        E(kin)=803.822       temperature=1002.483   |
 | Etotal =795.858    grad(E)=70.221     E(BOND)=285.110    E(ANGL)=365.444    |
 | E(IMPR)=92.870     E(VDW )=15.069     E(CDIH)=22.239     E(NOE )=15.125     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1598.748        E(kin)=778.471       temperature=970.866    |
 | Etotal =820.277    grad(E)=71.155     E(BOND)=314.505    E(ANGL)=367.527    |
 | E(IMPR)=73.399     E(VDW )=15.551     E(CDIH)=31.622     E(NOE )=17.673     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1611.648        E(kin)=830.200       temperature=1035.379   |
 | Etotal =781.449    grad(E)=67.820     E(BOND)=292.614    E(ANGL)=345.658    |
 | E(IMPR)=79.561     E(VDW )=16.648     E(CDIH)=31.994     E(NOE )=14.974     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1603.778        E(kin)=801.740       temperature=999.885    |
 | Etotal =802.038    grad(E)=70.652     E(BOND)=290.652    E(ANGL)=388.586    |
 | E(IMPR)=57.155     E(VDW )=16.029     E(CDIH)=28.786     E(NOE )=20.830     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1613.843        E(kin)=810.407       temperature=1010.694   |
 | Etotal =803.436    grad(E)=72.870     E(BOND)=307.386    E(ANGL)=356.984    |
 | E(IMPR)=70.451     E(VDW )=16.799     E(CDIH)=37.354     E(NOE )=14.463     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1625.360        E(kin)=804.301       temperature=1003.080   |
 | Etotal =821.059    grad(E)=72.491     E(BOND)=322.462    E(ANGL)=369.519    |
 | E(IMPR)=63.118     E(VDW )=16.909     E(CDIH)=37.772     E(NOE )=11.279     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1594.608        E(kin)=749.137       temperature=934.282    |
 | Etotal =845.471    grad(E)=73.007     E(BOND)=327.975    E(ANGL)=374.578    |
 | E(IMPR)=86.074     E(VDW )=18.100     E(CDIH)=28.397     E(NOE )=10.347     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1617.562        E(kin)=807.659       temperature=1007.267   |
 | Etotal =809.903    grad(E)=70.327     E(BOND)=279.640    E(ANGL)=379.190    |
 | E(IMPR)=85.805     E(VDW )=19.446     E(CDIH)=33.095     E(NOE )=12.727     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1628.267        E(kin)=801.903       temperature=1000.090   |
 | Etotal =826.363    grad(E)=72.459     E(BOND)=313.637    E(ANGL)=366.973    |
 | E(IMPR)=69.215     E(VDW )=20.503     E(CDIH)=33.680     E(NOE )=22.355     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1646.861        E(kin)=799.585       temperature=997.198    |
 | Etotal =847.276    grad(E)=73.290     E(BOND)=307.064    E(ANGL)=400.920    |
 | E(IMPR)=70.897     E(VDW )=18.637     E(CDIH)=33.930     E(NOE )=15.829     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1644.147        E(kin)=770.064       temperature=960.381    |
 | Etotal =874.083    grad(E)=72.957     E(BOND)=308.793    E(ANGL)=416.284    |
 | E(IMPR)=86.177     E(VDW )=17.549     E(CDIH)=25.633     E(NOE )=19.647     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1647.192        E(kin)=792.533       temperature=988.403    |
 | Etotal =854.659    grad(E)=76.362     E(BOND)=342.066    E(ANGL)=370.210    |
 | E(IMPR)=90.076     E(VDW )=16.508     E(CDIH)=27.441     E(NOE )=8.358      |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1608.630        E(kin)=785.196       temperature=979.253    |
 | Etotal =823.434    grad(E)=70.907     E(BOND)=300.584    E(ANGL)=374.055    |
 | E(IMPR)=89.783     E(VDW )=16.715     E(CDIH)=31.334     E(NOE )=10.963     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1614.701        E(kin)=813.479       temperature=1014.526   |
 | Etotal =801.222    grad(E)=72.991     E(BOND)=312.113    E(ANGL)=365.513    |
 | E(IMPR)=56.599     E(VDW )=17.207     E(CDIH)=33.748     E(NOE )=16.040     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1610.826        E(kin)=839.641       temperature=1047.154   |
 | Etotal =771.185    grad(E)=69.938     E(BOND)=329.014    E(ANGL)=328.304    |
 | E(IMPR)=56.045     E(VDW )=16.597     E(CDIH)=27.165     E(NOE )=14.059     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1610.751        E(kin)=837.220       temperature=1044.134   |
 | Etotal =773.531    grad(E)=65.866     E(BOND)=269.705    E(ANGL)=369.465    |
 | E(IMPR)=83.175     E(VDW )=15.816     E(CDIH)=28.386     E(NOE )=6.984      |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1645.205        E(kin)=784.076       temperature=977.856    |
 | Etotal =861.129    grad(E)=72.748     E(BOND)=328.058    E(ANGL)=378.067    |
 | E(IMPR)=81.100     E(VDW )=16.568     E(CDIH)=29.634     E(NOE )=27.703     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1616.744        E(kin)=826.634       temperature=1030.933   |
 | Etotal =790.109    grad(E)=71.042     E(BOND)=291.074    E(ANGL)=367.375    |
 | E(IMPR)=67.619     E(VDW )=17.307     E(CDIH)=29.776     E(NOE )=16.958     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1588.523        E(kin)=803.524       temperature=1002.110   |
 | Etotal =784.999    grad(E)=70.619     E(BOND)=291.333    E(ANGL)=382.607    |
 | E(IMPR)=48.136     E(VDW )=18.711     E(CDIH)=30.969     E(NOE )=13.242     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1605.641        E(kin)=828.000       temperature=1032.636   |
 | Etotal =777.641    grad(E)=68.663     E(BOND)=287.695    E(ANGL)=355.479    |
 | E(IMPR)=60.616     E(VDW )=19.914     E(CDIH)=34.846     E(NOE )=19.092     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1611.628        E(kin)=812.017       temperature=1012.703   |
 | Etotal =799.611    grad(E)=69.592     E(BOND)=293.228    E(ANGL)=377.598    |
 | E(IMPR)=58.236     E(VDW )=21.347     E(CDIH)=33.244     E(NOE )=15.958     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1633.998        E(kin)=799.294       temperature=996.835    |
 | Etotal =834.704    grad(E)=71.927     E(BOND)=312.735    E(ANGL)=375.218    |
 | E(IMPR)=66.893     E(VDW )=19.554     E(CDIH)=35.169     E(NOE )=25.136     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1620.429        E(kin)=828.940       temperature=1033.809   |
 | Etotal =791.489    grad(E)=70.190     E(BOND)=308.078    E(ANGL)=340.350    |
 | E(IMPR)=77.336     E(VDW )=20.754     E(CDIH)=33.039     E(NOE )=11.933     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2855.463        E(kin)=775.242       temperature=966.839    |
 | Etotal =2080.221   grad(E)=158.792    E(BOND)=325.180    E(ANGL)=944.125    |
 | E(IMPR)=752.967    E(VDW )=20.385     E(CDIH)=29.268     E(NOE )=8.296      |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1822.875        E(kin)=856.066       temperature=1067.638   |
 | Etotal =966.809    grad(E)=104.680    E(BOND)=261.711    E(ANGL)=427.678    |
 | E(IMPR)=192.462    E(VDW )=22.999     E(CDIH)=37.307     E(NOE )=24.652     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1770.393        E(kin)=826.909       temperature=1031.275   |
 | Etotal =943.484    grad(E)=107.603    E(BOND)=259.740    E(ANGL)=396.918    |
 | E(IMPR)=211.775    E(VDW )=22.845     E(CDIH)=34.035     E(NOE )=18.171     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1754.213        E(kin)=791.365       temperature=986.947    |
 | Etotal =962.847    grad(E)=105.981    E(BOND)=304.731    E(ANGL)=437.753    |
 | E(IMPR)=154.178    E(VDW )=22.299     E(CDIH)=26.646     E(NOE )=17.240     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1753.490        E(kin)=794.266       temperature=990.564    |
 | Etotal =959.225    grad(E)=108.448    E(BOND)=272.630    E(ANGL)=450.439    |
 | E(IMPR)=168.497    E(VDW )=22.809     E(CDIH)=26.952     E(NOE )=17.898     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1759.232        E(kin)=786.635       temperature=981.048    |
 | Etotal =972.597    grad(E)=104.098    E(BOND)=284.337    E(ANGL)=447.426    |
 | E(IMPR)=168.946    E(VDW )=21.886     E(CDIH)=34.138     E(NOE )=15.865     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1726.638        E(kin)=836.247       temperature=1042.921   |
 | Etotal =890.391    grad(E)=102.070    E(BOND)=306.818    E(ANGL)=363.964    |
 | E(IMPR)=153.201    E(VDW )=20.489     E(CDIH)=25.840     E(NOE )=20.079     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1727.453        E(kin)=853.931       temperature=1064.976   |
 | Etotal =873.522    grad(E)=98.446     E(BOND)=292.372    E(ANGL)=389.491    |
 | E(IMPR)=128.732    E(VDW )=21.152     E(CDIH)=28.274     E(NOE )=13.501     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1754.904        E(kin)=761.736       temperature=949.994    |
 | Etotal =993.169    grad(E)=106.961    E(BOND)=315.643    E(ANGL)=447.325    |
 | E(IMPR)=167.833    E(VDW )=20.035     E(CDIH)=33.930     E(NOE )=8.403      |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1716.447        E(kin)=799.298       temperature=996.840    |
 | Etotal =917.149    grad(E)=100.328    E(BOND)=298.152    E(ANGL)=401.109    |
 | E(IMPR)=145.486    E(VDW )=20.301     E(CDIH)=26.130     E(NOE )=25.972     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1722.983        E(kin)=809.862       temperature=1010.015   |
 | Etotal =913.121    grad(E)=98.474     E(BOND)=270.382    E(ANGL)=426.753    |
 | E(IMPR)=145.001    E(VDW )=19.072     E(CDIH)=32.878     E(NOE )=19.036     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1745.300        E(kin)=870.682       temperature=1085.866   |
 | Etotal =874.618    grad(E)=98.718     E(BOND)=253.756    E(ANGL)=427.607    |
 | E(IMPR)=124.769    E(VDW )=19.229     E(CDIH)=36.303     E(NOE )=12.953     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1735.898        E(kin)=772.941       temperature=963.970    |
 | Etotal =962.957    grad(E)=102.670    E(BOND)=293.634    E(ANGL)=451.498    |
 | E(IMPR)=153.376    E(VDW )=17.848     E(CDIH)=30.446     E(NOE )=16.155     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1727.264        E(kin)=805.157       temperature=1004.148   |
 | Etotal =922.107    grad(E)=100.126    E(BOND)=329.890    E(ANGL)=380.458    |
 | E(IMPR)=144.902    E(VDW )=16.759     E(CDIH)=34.877     E(NOE )=15.222     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1709.849        E(kin)=768.476       temperature=958.401    |
 | Etotal =941.372    grad(E)=99.420     E(BOND)=342.985    E(ANGL)=423.266    |
 | E(IMPR)=109.209    E(VDW )=16.957     E(CDIH)=29.385     E(NOE )=19.571     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1712.713        E(kin)=821.472       temperature=1024.495   |
 | Etotal =891.241    grad(E)=95.804     E(BOND)=285.669    E(ANGL)=431.363    |
 | E(IMPR)=108.049    E(VDW )=17.928     E(CDIH)=35.588     E(NOE )=12.644     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1711.668        E(kin)=826.217       temperature=1030.412   |
 | Etotal =885.452    grad(E)=91.969     E(BOND)=292.783    E(ANGL)=407.538    |
 | E(IMPR)=111.778    E(VDW )=18.380     E(CDIH)=35.429     E(NOE )=19.543     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1713.647        E(kin)=796.784       temperature=993.705    |
 | Etotal =916.863    grad(E)=99.517     E(BOND)=351.709    E(ANGL)=367.296    |
 | E(IMPR)=131.925    E(VDW )=17.131     E(CDIH)=30.054     E(NOE )=18.748     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1725.985        E(kin)=829.655       temperature=1034.700   |
 | Etotal =896.330    grad(E)=95.414     E(BOND)=305.226    E(ANGL)=397.886    |
 | E(IMPR)=125.028    E(VDW )=18.413     E(CDIH)=30.606     E(NOE )=19.171     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1735.412        E(kin)=784.773       temperature=978.725    |
 | Etotal =950.639    grad(E)=101.311    E(BOND)=325.157    E(ANGL)=426.962    |
 | E(IMPR)=129.066    E(VDW )=16.348     E(CDIH)=26.986     E(NOE )=26.120     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1732.986        E(kin)=822.421       temperature=1025.678   |
 | Etotal =910.565    grad(E)=98.124     E(BOND)=293.366    E(ANGL)=426.842    |
 | E(IMPR)=130.213    E(VDW )=15.699     E(CDIH)=24.119     E(NOE )=20.326     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1713.935        E(kin)=805.455       temperature=1004.518   |
 | Etotal =908.480    grad(E)=99.350     E(BOND)=317.367    E(ANGL)=397.524    |
 | E(IMPR)=138.596    E(VDW )=14.648     E(CDIH)=24.403     E(NOE )=15.943     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1713.948        E(kin)=815.247       temperature=1016.730   |
 | Etotal =898.701    grad(E)=96.390     E(BOND)=271.835    E(ANGL)=448.877    |
 | E(IMPR)=109.579    E(VDW )=15.833     E(CDIH)=27.475     E(NOE )=25.102     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1709.066        E(kin)=810.506       temperature=1010.818   |
 | Etotal =898.560    grad(E)=94.649     E(BOND)=301.199    E(ANGL)=401.186    |
 | E(IMPR)=123.700    E(VDW )=14.692     E(CDIH)=35.034     E(NOE )=22.748     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1709.534        E(kin)=809.332       temperature=1009.354   |
 | Etotal =900.202    grad(E)=96.992     E(BOND)=298.853    E(ANGL)=409.172    |
 | E(IMPR)=129.066    E(VDW )=15.223     E(CDIH)=25.420     E(NOE )=22.467     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1702.916        E(kin)=774.331       temperature=965.703    |
 | Etotal =928.585    grad(E)=100.414    E(BOND)=334.786    E(ANGL)=409.938    |
 | E(IMPR)=120.516    E(VDW )=16.231     E(CDIH)=26.152     E(NOE )=20.963     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1738.962        E(kin)=782.197       temperature=975.513    |
 | Etotal =956.765    grad(E)=105.396    E(BOND)=338.683    E(ANGL)=404.688    |
 | E(IMPR)=136.187    E(VDW )=17.672     E(CDIH)=28.660     E(NOE )=30.876     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1711.726        E(kin)=796.466       temperature=993.308    |
 | Etotal =915.260    grad(E)=95.859     E(BOND)=287.276    E(ANGL)=449.611    |
 | E(IMPR)=119.414    E(VDW )=18.503     E(CDIH)=23.499     E(NOE )=16.956     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1699.397        E(kin)=830.025       temperature=1035.161   |
 | Etotal =869.372    grad(E)=95.173     E(BOND)=301.863    E(ANGL)=384.158    |
 | E(IMPR)=120.300    E(VDW )=17.398     E(CDIH)=26.855     E(NOE )=18.799     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1702.118        E(kin)=786.118       temperature=980.403    |
 | Etotal =916.001    grad(E)=96.239     E(BOND)=323.805    E(ANGL)=401.296    |
 | E(IMPR)=127.377    E(VDW )=16.798     E(CDIH)=29.039     E(NOE )=17.686     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1699.658        E(kin)=826.131       temperature=1030.305   |
 | Etotal =873.527    grad(E)=96.335     E(BOND)=297.086    E(ANGL)=424.813    |
 | E(IMPR)=93.789     E(VDW )=15.316     E(CDIH)=29.508     E(NOE )=13.015     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1708.863        E(kin)=833.975       temperature=1040.087   |
 | Etotal =874.889    grad(E)=94.819     E(BOND)=262.140    E(ANGL)=426.750    |
 | E(IMPR)=118.112    E(VDW )=13.679     E(CDIH)=35.035     E(NOE )=19.173     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1715.722        E(kin)=807.154       temperature=1006.638   |
 | Etotal =908.568    grad(E)=99.068     E(BOND)=307.153    E(ANGL)=390.897    |
 | E(IMPR)=142.843    E(VDW )=13.966     E(CDIH)=36.556     E(NOE )=17.152     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1712.736        E(kin)=818.299       temperature=1020.537   |
 | Etotal =894.437    grad(E)=97.235     E(BOND)=269.047    E(ANGL)=430.594    |
 | E(IMPR)=131.690    E(VDW )=14.688     E(CDIH)=34.195     E(NOE )=14.223     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1713.486        E(kin)=835.431       temperature=1041.904   |
 | Etotal =878.055    grad(E)=95.778     E(BOND)=289.398    E(ANGL)=397.354    |
 | E(IMPR)=111.429    E(VDW )=14.827     E(CDIH)=33.336     E(NOE )=31.711     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1704.569        E(kin)=790.527       temperature=985.902    |
 | Etotal =914.042    grad(E)=95.822     E(BOND)=308.187    E(ANGL)=383.044    |
 | E(IMPR)=154.793    E(VDW )=14.478     E(CDIH)=33.426     E(NOE )=20.113     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1720.937        E(kin)=793.422       temperature=989.512    |
 | Etotal =927.515    grad(E)=95.779     E(BOND)=317.508    E(ANGL)=417.567    |
 | E(IMPR)=122.320    E(VDW )=15.264     E(CDIH)=36.327     E(NOE )=18.529     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1716.166        E(kin)=817.651       temperature=1019.729   |
 | Etotal =898.515    grad(E)=95.458     E(BOND)=321.195    E(ANGL)=389.511    |
 | E(IMPR)=108.419    E(VDW )=15.189     E(CDIH)=39.070     E(NOE )=25.130     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1712.422        E(kin)=792.074       temperature=987.831    |
 | Etotal =920.348    grad(E)=98.740     E(BOND)=294.629    E(ANGL)=442.166    |
 | E(IMPR)=115.826    E(VDW )=15.113     E(CDIH)=32.208     E(NOE )=20.406     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1711.080        E(kin)=781.808       temperature=975.028    |
 | Etotal =929.272    grad(E)=97.735     E(BOND)=334.474    E(ANGL)=419.765    |
 | E(IMPR)=114.077    E(VDW )=14.547     E(CDIH)=31.107     E(NOE )=15.301     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1706.273        E(kin)=758.767       temperature=946.293    |
 | Etotal =947.506    grad(E)=99.043     E(BOND)=328.708    E(ANGL)=430.861    |
 | E(IMPR)=126.273    E(VDW )=14.347     E(CDIH)=20.941     E(NOE )=26.375     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1709.671        E(kin)=783.515       temperature=977.157    |
 | Etotal =926.156    grad(E)=101.601    E(BOND)=351.534    E(ANGL)=396.032    |
 | E(IMPR)=120.387    E(VDW )=14.300     E(CDIH)=19.740     E(NOE )=24.163     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1694.747        E(kin)=818.558       temperature=1020.860   |
 | Etotal =876.189    grad(E)=96.752     E(BOND)=281.592    E(ANGL)=406.520    |
 | E(IMPR)=127.976    E(VDW )=13.954     E(CDIH)=26.940     E(NOE )=19.207     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1719.348        E(kin)=764.738       temperature=953.739    |
 | Etotal =954.610    grad(E)=100.672    E(BOND)=329.209    E(ANGL)=444.450    |
 | E(IMPR)=118.533    E(VDW )=14.490     E(CDIH)=32.293     E(NOE )=15.635     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1713.134        E(kin)=799.607       temperature=997.225    |
 | Etotal =913.527    grad(E)=96.703     E(BOND)=317.534    E(ANGL)=394.180    |
 | E(IMPR)=129.502    E(VDW )=15.830     E(CDIH)=36.083     E(NOE )=20.397     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1725.462        E(kin)=791.337       temperature=986.912    |
 | Etotal =934.125    grad(E)=96.626     E(BOND)=296.510    E(ANGL)=444.531    |
 | E(IMPR)=126.189    E(VDW )=15.924     E(CDIH)=36.863     E(NOE )=14.107     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1735.472        E(kin)=806.130       temperature=1005.361   |
 | Etotal =929.342    grad(E)=100.034    E(BOND)=336.679    E(ANGL)=414.763    |
 | E(IMPR)=113.367    E(VDW )=14.699     E(CDIH)=33.952     E(NOE )=15.882     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1717.036        E(kin)=787.330       temperature=981.914    |
 | Etotal =929.707    grad(E)=99.723     E(BOND)=348.021    E(ANGL)=388.145    |
 | E(IMPR)=126.528    E(VDW )=14.211     E(CDIH)=31.264     E(NOE )=21.538     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1727.216        E(kin)=818.104       temperature=1020.294   |
 | Etotal =909.112    grad(E)=97.529     E(BOND)=293.995    E(ANGL)=414.138    |
 | E(IMPR)=138.034    E(VDW )=15.189     E(CDIH)=34.809     E(NOE )=12.946     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1706.070        E(kin)=749.020       temperature=934.136    |
 | Etotal =957.050    grad(E)=97.938     E(BOND)=343.707    E(ANGL)=448.927    |
 | E(IMPR)=111.087    E(VDW )=13.983     E(CDIH)=28.647     E(NOE )=10.699     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1713.447        E(kin)=825.724       temperature=1029.797   |
 | Etotal =887.723    grad(E)=95.311     E(BOND)=255.207    E(ANGL)=450.866    |
 | E(IMPR)=123.328    E(VDW )=13.935     E(CDIH)=30.316     E(NOE )=14.071     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1712.689        E(kin)=770.742       temperature=961.227    |
 | Etotal =941.947    grad(E)=99.083     E(BOND)=296.743    E(ANGL)=467.904    |
 | E(IMPR)=111.353    E(VDW )=13.806     E(CDIH)=35.289     E(NOE )=16.852     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1699.278        E(kin)=769.184       temperature=959.283    |
 | Etotal =930.095    grad(E)=98.499     E(BOND)=337.755    E(ANGL)=400.850    |
 | E(IMPR)=132.668    E(VDW )=13.729     E(CDIH)=27.668     E(NOE )=17.426     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1703.203        E(kin)=770.563       temperature=961.003    |
 | Etotal =932.641    grad(E)=99.747     E(BOND)=311.636    E(ANGL)=410.389    |
 | E(IMPR)=133.040    E(VDW )=13.977     E(CDIH)=22.148     E(NOE )=41.450     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1726.467        E(kin)=760.035       temperature=947.874    |
 | Etotal =966.432    grad(E)=99.004     E(BOND)=343.796    E(ANGL)=407.974    |
 | E(IMPR)=147.897    E(VDW )=13.618     E(CDIH)=30.492     E(NOE )=22.656     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1722.336        E(kin)=850.324       temperature=1060.477   |
 | Etotal =872.012    grad(E)=93.714     E(BOND)=301.773    E(ANGL)=395.316    |
 | E(IMPR)=115.066    E(VDW )=12.745     E(CDIH)=35.359     E(NOE )=11.753     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1730.030        E(kin)=817.857       temperature=1019.987   |
 | Etotal =912.173    grad(E)=96.384     E(BOND)=329.361    E(ANGL)=388.549    |
 | E(IMPR)=115.360    E(VDW )=12.436     E(CDIH)=34.220     E(NOE )=32.246     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1709.154        E(kin)=817.371       temperature=1019.380   |
 | Etotal =891.783    grad(E)=96.937     E(BOND)=303.447    E(ANGL)=412.570    |
 | E(IMPR)=108.410    E(VDW )=12.869     E(CDIH)=32.522     E(NOE )=21.965     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1703.997        E(kin)=751.021       temperature=936.632    |
 | Etotal =952.976    grad(E)=98.729     E(BOND)=306.513    E(ANGL)=497.074    |
 | E(IMPR)=96.512     E(VDW )=13.916     E(CDIH)=32.214     E(NOE )=6.747      |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1718.556        E(kin)=771.122       temperature=961.701    |
 | Etotal =947.434    grad(E)=100.579    E(BOND)=303.072    E(ANGL)=420.374    |
 | E(IMPR)=153.053    E(VDW )=13.346     E(CDIH)=36.491     E(NOE )=21.097     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1714.347        E(kin)=775.418       temperature=967.058    |
 | Etotal =938.929    grad(E)=99.757     E(BOND)=300.138    E(ANGL)=445.918    |
 | E(IMPR)=132.380    E(VDW )=13.164     E(CDIH)=32.355     E(NOE )=14.976     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1707.720        E(kin)=797.628       temperature=994.758    |
 | Etotal =910.092    grad(E)=99.984     E(BOND)=268.351    E(ANGL)=444.886    |
 | E(IMPR)=134.878    E(VDW )=14.969     E(CDIH)=38.216     E(NOE )=8.791      |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1704.004        E(kin)=809.630       temperature=1009.725   |
 | Etotal =894.374    grad(E)=99.048     E(BOND)=295.723    E(ANGL)=421.249    |
 | E(IMPR)=112.383    E(VDW )=14.955     E(CDIH)=31.151     E(NOE )=18.913     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1722.145        E(kin)=788.368       temperature=983.208    |
 | Etotal =933.778    grad(E)=101.465    E(BOND)=290.681    E(ANGL)=435.728    |
 | E(IMPR)=138.268    E(VDW )=14.408     E(CDIH)=31.102     E(NOE )=23.591     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1707.365        E(kin)=788.209       temperature=983.010    |
 | Etotal =919.156    grad(E)=98.169     E(BOND)=321.024    E(ANGL)=436.877    |
 | E(IMPR)=101.675    E(VDW )=15.849     E(CDIH)=24.482     E(NOE )=19.249     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1716.492        E(kin)=785.753       temperature=979.948    |
 | Etotal =930.739    grad(E)=100.081    E(BOND)=337.454    E(ANGL)=426.493    |
 | E(IMPR)=110.994    E(VDW )=16.774     E(CDIH)=26.647     E(NOE )=12.377     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1719.985        E(kin)=787.217       temperature=981.773    |
 | Etotal =932.768    grad(E)=102.236    E(BOND)=341.371    E(ANGL)=390.470    |
 | E(IMPR)=139.059    E(VDW )=15.195     E(CDIH)=28.685     E(NOE )=17.988     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1726.913        E(kin)=777.708       temperature=969.914    |
 | Etotal =949.206    grad(E)=99.351     E(BOND)=340.979    E(ANGL)=442.211    |
 | E(IMPR)=97.167     E(VDW )=15.195     E(CDIH)=34.173     E(NOE )=19.480     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1735.427        E(kin)=837.919       temperature=1045.006   |
 | Etotal =897.508    grad(E)=98.876     E(BOND)=285.541    E(ANGL)=428.587    |
 | E(IMPR)=120.009    E(VDW )=15.913     E(CDIH)=32.670     E(NOE )=14.788     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1701.700        E(kin)=851.767       temperature=1062.277   |
 | Etotal =849.933    grad(E)=92.558     E(BOND)=287.551    E(ANGL)=407.244    |
 | E(IMPR)=99.698     E(VDW )=15.212     E(CDIH)=22.496     E(NOE )=17.732     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1706.457        E(kin)=763.845       temperature=952.625    |
 | Etotal =942.612    grad(E)=99.992     E(BOND)=321.047    E(ANGL)=447.527    |
 | E(IMPR)=110.243    E(VDW )=14.124     E(CDIH)=25.166     E(NOE )=24.506     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1693.396        E(kin)=787.470       temperature=982.089    |
 | Etotal =905.926    grad(E)=98.281     E(BOND)=308.802    E(ANGL)=426.742    |
 | E(IMPR)=105.793    E(VDW )=13.270     E(CDIH)=19.756     E(NOE )=31.564     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1711.532        E(kin)=791.231       temperature=986.780    |
 | Etotal =920.301    grad(E)=101.772    E(BOND)=295.241    E(ANGL)=417.240    |
 | E(IMPR)=129.336    E(VDW )=14.026     E(CDIH)=26.243     E(NOE )=38.214     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1728.433        E(kin)=762.367       temperature=950.782    |
 | Etotal =966.066    grad(E)=99.166     E(BOND)=323.405    E(ANGL)=462.554    |
 | E(IMPR)=113.184    E(VDW )=14.061     E(CDIH)=32.761     E(NOE )=20.102     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1727.098        E(kin)=807.479       temperature=1007.044   |
 | Etotal =919.618    grad(E)=100.088    E(BOND)=329.457    E(ANGL)=395.995    |
 | E(IMPR)=111.192    E(VDW )=15.269     E(CDIH)=37.511     E(NOE )=30.194     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1719.184        E(kin)=834.293       temperature=1040.484   |
 | Etotal =884.891    grad(E)=96.262     E(BOND)=311.916    E(ANGL)=391.780    |
 | E(IMPR)=111.517    E(VDW )=15.485     E(CDIH)=31.911     E(NOE )=22.282     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1725.843        E(kin)=830.097       temperature=1035.252   |
 | Etotal =895.745    grad(E)=101.157    E(BOND)=291.599    E(ANGL)=418.684    |
 | E(IMPR)=118.430    E(VDW )=17.499     E(CDIH)=32.172     E(NOE )=17.362     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1706.865        E(kin)=850.226       temperature=1060.354   |
 | Etotal =856.639    grad(E)=100.667    E(BOND)=307.351    E(ANGL)=365.726    |
 | E(IMPR)=123.030    E(VDW )=17.690     E(CDIH)=26.859     E(NOE )=15.983     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1701.136        E(kin)=787.133       temperature=981.668    |
 | Etotal =914.004    grad(E)=97.681     E(BOND)=315.054    E(ANGL)=420.479    |
 | E(IMPR)=116.165    E(VDW )=18.404     E(CDIH)=25.168     E(NOE )=18.733     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1712.992        E(kin)=757.970       temperature=945.299    |
 | Etotal =955.022    grad(E)=100.714    E(BOND)=363.920    E(ANGL)=430.442    |
 | E(IMPR)=97.434     E(VDW )=19.271     E(CDIH)=24.293     E(NOE )=19.661     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1714.275        E(kin)=819.006       temperature=1021.419   |
 | Etotal =895.269    grad(E)=95.513     E(BOND)=302.859    E(ANGL)=417.377    |
 | E(IMPR)=105.589    E(VDW )=19.817     E(CDIH)=26.901     E(NOE )=22.725     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1714.312        E(kin)=811.193       temperature=1011.675   |
 | Etotal =903.119    grad(E)=97.177     E(BOND)=331.459    E(ANGL)=417.800    |
 | E(IMPR)=85.689     E(VDW )=18.826     E(CDIH)=27.644     E(NOE )=21.700     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1735.201        E(kin)=751.690       temperature=937.466    |
 | Etotal =983.511    grad(E)=103.396    E(BOND)=357.710    E(ANGL)=429.863    |
 | E(IMPR)=122.991    E(VDW )=19.234     E(CDIH)=28.653     E(NOE )=25.060     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1721.118        E(kin)=792.970       temperature=988.949    |
 | Etotal =928.148    grad(E)=95.057     E(BOND)=316.651    E(ANGL)=446.977    |
 | E(IMPR)=95.328     E(VDW )=19.275     E(CDIH)=31.250     E(NOE )=18.667     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1717.470        E(kin)=800.950       temperature=998.901    |
 | Etotal =916.519    grad(E)=98.241     E(BOND)=298.687    E(ANGL)=450.554    |
 | E(IMPR)=101.258    E(VDW )=19.976     E(CDIH)=29.118     E(NOE )=16.926     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1728.212        E(kin)=832.790       temperature=1038.609   |
 | Etotal =895.422    grad(E)=100.020    E(BOND)=317.215    E(ANGL)=369.746    |
 | E(IMPR)=129.422    E(VDW )=22.859     E(CDIH)=31.409     E(NOE )=24.770     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1722.921        E(kin)=803.532       temperature=1002.121   |
 | Etotal =919.389    grad(E)=100.537    E(BOND)=309.849    E(ANGL)=417.433    |
 | E(IMPR)=111.737    E(VDW )=22.160     E(CDIH)=29.902     E(NOE )=28.307     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1754.858        E(kin)=797.718       temperature=994.869    |
 | Etotal =957.141    grad(E)=98.663     E(BOND)=303.332    E(ANGL)=434.243    |
 | E(IMPR)=145.009    E(VDW )=22.268     E(CDIH)=30.214     E(NOE )=22.073     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1758.690        E(kin)=802.938       temperature=1001.380   |
 | Etotal =955.752    grad(E)=102.495    E(BOND)=331.282    E(ANGL)=448.215    |
 | E(IMPR)=101.558    E(VDW )=23.201     E(CDIH)=29.273     E(NOE )=22.223     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1735.437        E(kin)=799.799       temperature=997.466    |
 | Etotal =935.638    grad(E)=102.545    E(BOND)=334.398    E(ANGL)=438.334    |
 | E(IMPR)=95.871     E(VDW )=21.881     E(CDIH)=24.447     E(NOE )=20.707     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1711.020        E(kin)=792.579       temperature=988.461    |
 | Etotal =918.441    grad(E)=98.323     E(BOND)=323.995    E(ANGL)=416.170    |
 | E(IMPR)=110.227    E(VDW )=22.006     E(CDIH)=25.392     E(NOE )=20.651     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1720.220        E(kin)=819.382       temperature=1021.888   |
 | Etotal =900.837    grad(E)=99.901     E(BOND)=286.195    E(ANGL)=437.282    |
 | E(IMPR)=103.096    E(VDW )=20.603     E(CDIH)=34.910     E(NOE )=18.751     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1719.863        E(kin)=835.219       temperature=1041.639   |
 | Etotal =884.644    grad(E)=97.026     E(BOND)=344.756    E(ANGL)=372.887    |
 | E(IMPR)=93.227     E(VDW )=21.182     E(CDIH)=35.528     E(NOE )=17.063     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1712.401        E(kin)=802.674       temperature=1001.051   |
 | Etotal =909.727    grad(E)=97.177     E(BOND)=287.588    E(ANGL)=463.206    |
 | E(IMPR)=93.916     E(VDW )=21.706     E(CDIH)=28.053     E(NOE )=15.259     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1707.077        E(kin)=760.627       temperature=948.613    |
 | Etotal =946.450    grad(E)=101.655    E(BOND)=340.312    E(ANGL)=432.781    |
 | E(IMPR)=101.537    E(VDW )=22.301     E(CDIH)=31.163     E(NOE )=18.355     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1721.652        E(kin)=821.437       temperature=1024.451   |
 | Etotal =900.214    grad(E)=100.261    E(BOND)=332.912    E(ANGL)=391.876    |
 | E(IMPR)=95.545     E(VDW )=21.741     E(CDIH)=35.543     E(NOE )=22.599     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1707.083        E(kin)=791.416       temperature=987.010    |
 | Etotal =915.667    grad(E)=98.233     E(BOND)=286.196    E(ANGL)=445.005    |
 | E(IMPR)=104.847    E(VDW )=23.237     E(CDIH)=28.385     E(NOE )=27.996     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1706.783        E(kin)=829.965       temperature=1035.086   |
 | Etotal =876.819    grad(E)=98.107     E(BOND)=290.519    E(ANGL)=394.540    |
 | E(IMPR)=115.847    E(VDW )=25.226     E(CDIH)=31.177     E(NOE )=19.510     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1710.716        E(kin)=804.179       temperature=1002.927   |
 | Etotal =906.537    grad(E)=96.153     E(BOND)=327.734    E(ANGL)=403.364    |
 | E(IMPR)=104.951    E(VDW )=25.897     E(CDIH)=32.035     E(NOE )=12.556     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1718.869        E(kin)=836.463       temperature=1043.190   |
 | Etotal =882.406    grad(E)=94.897     E(BOND)=297.382    E(ANGL)=396.504    |
 | E(IMPR)=114.974    E(VDW )=27.002     E(CDIH)=31.410     E(NOE )=15.134     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1722.271        E(kin)=785.970       temperature=980.219    |
 | Etotal =936.301    grad(E)=99.383     E(BOND)=279.608    E(ANGL)=463.938    |
 | E(IMPR)=116.786    E(VDW )=25.052     E(CDIH)=30.429     E(NOE )=20.488     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1736.170        E(kin)=816.554       temperature=1018.361   |
 | Etotal =919.616    grad(E)=97.891     E(BOND)=321.068    E(ANGL)=413.445    |
 | E(IMPR)=106.583    E(VDW )=22.327     E(CDIH)=28.281     E(NOE )=27.912     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1729.445        E(kin)=790.004       temperature=985.249    |
 | Etotal =939.442    grad(E)=98.387     E(BOND)=279.478    E(ANGL)=449.768    |
 | E(IMPR)=116.100    E(VDW )=20.111     E(CDIH)=29.128     E(NOE )=44.856     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1711.509        E(kin)=786.499       temperature=980.878    |
 | Etotal =925.010    grad(E)=99.720     E(BOND)=290.416    E(ANGL)=475.192    |
 | E(IMPR)=97.922     E(VDW )=18.867     E(CDIH)=22.869     E(NOE )=19.744     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1715.102        E(kin)=780.855       temperature=973.840    |
 | Etotal =934.246    grad(E)=102.149    E(BOND)=304.444    E(ANGL)=453.748    |
 | E(IMPR)=107.118    E(VDW )=17.168     E(CDIH)=27.807     E(NOE )=23.961     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1705.634        E(kin)=757.445       temperature=944.643    |
 | Etotal =948.189    grad(E)=99.569     E(BOND)=309.606    E(ANGL)=443.771    |
 | E(IMPR)=129.238    E(VDW )=15.852     E(CDIH)=35.558     E(NOE )=14.164     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1694.438        E(kin)=831.317       temperature=1036.773   |
 | Etotal =863.121    grad(E)=97.506     E(BOND)=259.590    E(ANGL)=421.073    |
 | E(IMPR)=114.210    E(VDW )=16.707     E(CDIH)=35.860     E(NOE )=15.680     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1695.565        E(kin)=823.602       temperature=1027.151   |
 | Etotal =871.963    grad(E)=96.681     E(BOND)=285.450    E(ANGL)=414.930    |
 | E(IMPR)=116.169    E(VDW )=16.061     E(CDIH)=27.453     E(NOE )=11.901     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1674.111        E(kin)=817.799       temperature=1019.913   |
 | Etotal =856.312    grad(E)=96.923     E(BOND)=274.505    E(ANGL)=411.335    |
 | E(IMPR)=105.111    E(VDW )=15.024     E(CDIH)=26.721     E(NOE )=23.615     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1702.259        E(kin)=785.761       temperature=979.957    |
 | Etotal =916.499    grad(E)=99.894     E(BOND)=333.224    E(ANGL)=392.420    |
 | E(IMPR)=119.976    E(VDW )=15.917     E(CDIH)=32.899     E(NOE )=22.063     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1704.102        E(kin)=827.050       temperature=1031.451   |
 | Etotal =877.051    grad(E)=101.556    E(BOND)=287.430    E(ANGL)=397.879    |
 | E(IMPR)=117.022    E(VDW )=17.983     E(CDIH)=33.929     E(NOE )=22.807     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1714.096        E(kin)=815.618       temperature=1017.193   |
 | Etotal =898.478    grad(E)=98.598     E(BOND)=295.222    E(ANGL)=414.458    |
 | E(IMPR)=122.695    E(VDW )=19.118     E(CDIH)=33.667     E(NOE )=13.319     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1717.615        E(kin)=823.359       temperature=1026.848   |
 | Etotal =894.257    grad(E)=100.315    E(BOND)=299.531    E(ANGL)=387.642    |
 | E(IMPR)=136.349    E(VDW )=19.315     E(CDIH)=33.249     E(NOE )=18.171     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1720.689        E(kin)=748.541       temperature=933.538    |
 | Etotal =972.149    grad(E)=104.619    E(BOND)=358.878    E(ANGL)=424.398    |
 | E(IMPR)=115.980    E(VDW )=18.888     E(CDIH)=39.810     E(NOE )=14.194     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1710.857        E(kin)=805.307       temperature=1004.334   |
 | Etotal =905.550    grad(E)=98.147     E(BOND)=307.604    E(ANGL)=410.945    |
 | E(IMPR)=107.965    E(VDW )=18.131     E(CDIH)=39.190     E(NOE )=21.716     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1699.054        E(kin)=771.769       temperature=962.507    |
 | Etotal =927.285    grad(E)=99.341     E(BOND)=286.371    E(ANGL)=443.675    |
 | E(IMPR)=117.855    E(VDW )=19.099     E(CDIH)=33.542     E(NOE )=26.744     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1692.536        E(kin)=820.828       temperature=1023.691   |
 | Etotal =871.708    grad(E)=99.779     E(BOND)=300.522    E(ANGL)=406.453    |
 | E(IMPR)=111.680    E(VDW )=18.119     E(CDIH)=24.034     E(NOE )=10.901     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1698.530        E(kin)=811.993       temperature=1012.672   |
 | Etotal =886.537    grad(E)=97.674     E(BOND)=314.422    E(ANGL)=412.979    |
 | E(IMPR)=91.422     E(VDW )=17.574     E(CDIH)=27.961     E(NOE )=22.179     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1695.522        E(kin)=824.369       temperature=1028.107   |
 | Etotal =871.153    grad(E)=96.475     E(BOND)=301.742    E(ANGL)=387.463    |
 | E(IMPR)=114.891    E(VDW )=19.412     E(CDIH)=28.958     E(NOE )=18.688     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1701.540        E(kin)=800.770       temperature=998.676    |
 | Etotal =900.770    grad(E)=94.388     E(BOND)=304.347    E(ANGL)=432.843    |
 | E(IMPR)=95.232     E(VDW )=18.942     E(CDIH)=36.295     E(NOE )=13.110     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1711.561        E(kin)=836.194       temperature=1042.855   |
 | Etotal =875.367    grad(E)=89.068     E(BOND)=289.148    E(ANGL)=388.384    |
 | E(IMPR)=112.073    E(VDW )=17.937     E(CDIH)=35.828     E(NOE )=31.997     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1742.641        E(kin)=789.846       temperature=985.053    |
 | Etotal =952.794    grad(E)=99.589     E(BOND)=328.136    E(ANGL)=435.240    |
 | E(IMPR)=111.162    E(VDW )=16.228     E(CDIH)=37.432     E(NOE )=24.596     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1722.051        E(kin)=794.051       temperature=990.296    |
 | Etotal =928.000    grad(E)=100.292    E(BOND)=326.686    E(ANGL)=421.127    |
 | E(IMPR)=99.933     E(VDW )=16.123     E(CDIH)=44.992     E(NOE )=19.140     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1730.965        E(kin)=846.788       temperature=1056.067   |
 | Etotal =884.177    grad(E)=98.322     E(BOND)=297.430    E(ANGL)=395.267    |
 | E(IMPR)=118.466    E(VDW )=14.951     E(CDIH)=40.359     E(NOE )=17.704     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1705.706        E(kin)=805.737       temperature=1004.871   |
 | Etotal =899.969    grad(E)=96.536     E(BOND)=301.286    E(ANGL)=411.817    |
 | E(IMPR)=111.668    E(VDW )=15.875     E(CDIH)=36.082     E(NOE )=23.240     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1704.609        E(kin)=773.598       temperature=964.789    |
 | Etotal =931.011    grad(E)=98.294     E(BOND)=269.189    E(ANGL)=487.140    |
 | E(IMPR)=102.405    E(VDW )=16.143     E(CDIH)=38.151     E(NOE )=17.983     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1739.671        E(kin)=781.863       temperature=975.097    |
 | Etotal =957.808    grad(E)=101.058    E(BOND)=310.620    E(ANGL)=422.353    |
 | E(IMPR)=143.881    E(VDW )=18.306     E(CDIH)=33.300     E(NOE )=29.349     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1734.034        E(kin)=808.765       temperature=1008.648   |
 | Etotal =925.269    grad(E)=95.336     E(BOND)=257.807    E(ANGL)=458.067    |
 | E(IMPR)=130.832    E(VDW )=18.458     E(CDIH)=40.914     E(NOE )=19.191     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1735.844        E(kin)=827.717       temperature=1032.283   |
 | Etotal =908.127    grad(E)=99.797     E(BOND)=337.090    E(ANGL)=378.926    |
 | E(IMPR)=120.266    E(VDW )=16.414     E(CDIH)=39.650     E(NOE )=15.781     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1722.172        E(kin)=777.190       temperature=969.268    |
 | Etotal =944.982    grad(E)=101.270    E(BOND)=303.727    E(ANGL)=451.476    |
 | E(IMPR)=115.424    E(VDW )=15.707     E(CDIH)=42.175     E(NOE )=16.473     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1733.629        E(kin)=809.123       temperature=1009.094   |
 | Etotal =924.506    grad(E)=98.840     E(BOND)=351.454    E(ANGL)=388.565    |
 | E(IMPR)=108.252    E(VDW )=15.333     E(CDIH)=40.580     E(NOE )=20.321     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1740.973        E(kin)=816.410       temperature=1018.181   |
 | Etotal =924.564    grad(E)=103.913    E(BOND)=285.576    E(ANGL)=436.988    |
 | E(IMPR)=116.709    E(VDW )=13.983     E(CDIH)=44.454     E(NOE )=26.853     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1730.404        E(kin)=800.108       temperature=997.850    |
 | Etotal =930.296    grad(E)=101.575    E(BOND)=311.661    E(ANGL)=418.765    |
 | E(IMPR)=121.884    E(VDW )=14.013     E(CDIH)=41.896     E(NOE )=22.076     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1711.662        E(kin)=795.440       temperature=992.029    |
 | Etotal =916.222    grad(E)=98.510     E(BOND)=298.793    E(ANGL)=434.799    |
 | E(IMPR)=104.173    E(VDW )=15.001     E(CDIH)=38.617     E(NOE )=24.839     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3194.198        E(kin)=799.701       temperature=997.343    |
 | Etotal =2394.497   grad(E)=125.697    E(BOND)=289.207    E(ANGL)=451.887    |
 | E(IMPR)=107.475    E(VDW )=9.707      E(CDIH)=1514.248   E(NOE )=21.973     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1509.415        E(kin)=781.827       temperature=975.051    |
 | Etotal =727.588    grad(E)=70.645     E(BOND)=205.950    E(ANGL)=318.535    |
 | E(IMPR)=74.988     E(VDW )=17.226     E(CDIH)=64.569     E(NOE )=46.319     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02637     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1515.556        E(kin)=781.827       temperature=975.051    |
 | Etotal =733.729    grad(E)=70.649     E(BOND)=205.950    E(ANGL)=318.535    |
 | E(IMPR)=74.988     E(VDW )=23.367     E(CDIH)=64.569     E(NOE )=46.319     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1446.186        E(kin)=727.595       temperature=907.416    |
 | Etotal =718.591    grad(E)=72.946     E(BOND)=212.670    E(ANGL)=295.811    |
 | E(IMPR)=91.032     E(VDW )=22.766     E(CDIH)=25.219     E(NOE )=71.094     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00824     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1454.341        E(kin)=727.595       temperature=907.416    |
 | Etotal =726.747    grad(E)=72.952     E(BOND)=212.670    E(ANGL)=295.811    |
 | E(IMPR)=91.032     E(VDW )=30.922     E(CDIH)=25.219     E(NOE )=71.094     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1422.369        E(kin)=669.483       temperature=834.942    |
 | Etotal =752.886    grad(E)=76.283     E(BOND)=203.295    E(ANGL)=336.142    |
 | E(IMPR)=81.784     E(VDW )=16.808     E(CDIH)=55.178     E(NOE )=59.679     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982285     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1427.762        E(kin)=669.483       temperature=834.942    |
 | Etotal =758.279    grad(E)=76.283     E(BOND)=203.295    E(ANGL)=336.142    |
 | E(IMPR)=81.784     E(VDW )=22.201     E(CDIH)=55.178     E(NOE )=59.679     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1352.291        E(kin)=616.749       temperature=769.175    |
 | Etotal =735.542    grad(E)=77.725     E(BOND)=201.545    E(ANGL)=322.415    |
 | E(IMPR)=69.229     E(VDW )=19.838     E(CDIH)=34.206     E(NOE )=88.309     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.961469     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1358.726        E(kin)=616.749       temperature=769.175    |
 | Etotal =741.977    grad(E)=77.724     E(BOND)=201.545    E(ANGL)=322.415    |
 | E(IMPR)=69.229     E(VDW )=26.273     E(CDIH)=34.206     E(NOE )=88.309     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1324.600        E(kin)=619.087       temperature=772.091    |
 | Etotal =705.513    grad(E)=73.478     E(BOND)=196.749    E(ANGL)=293.927    |
 | E(IMPR)=94.193     E(VDW )=30.164     E(CDIH)=34.999     E(NOE )=55.480     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02946     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1334.677        E(kin)=619.087       temperature=772.091    |
 | Etotal =715.590    grad(E)=73.481     E(BOND)=196.749    E(ANGL)=293.927    |
 | E(IMPR)=94.193     E(VDW )=40.241     E(CDIH)=34.999     E(NOE )=55.480     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1228.660        E(kin)=537.789       temperature=670.700    |
 | Etotal =690.871    grad(E)=73.200     E(BOND)=188.117    E(ANGL)=295.531    |
 | E(IMPR)=71.122     E(VDW )=34.500     E(CDIH)=37.879     E(NOE )=63.722     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.958143     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1239.963        E(kin)=537.789       temperature=670.700    |
 | Etotal =702.175    grad(E)=73.202     E(BOND)=188.117    E(ANGL)=295.531    |
 | E(IMPR)=71.122     E(VDW )=45.803     E(CDIH)=37.879     E(NOE )=63.722     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1166.230        E(kin)=530.871       temperature=662.074    |
 | Etotal =635.358    grad(E)=71.373     E(BOND)=169.704    E(ANGL)=267.823    |
 | E(IMPR)=86.394     E(VDW )=26.544     E(CDIH)=30.048     E(NOE )=54.845     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01857     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1173.942        E(kin)=530.871       temperature=662.074    |
 | Etotal =643.070    grad(E)=71.376     E(BOND)=169.704    E(ANGL)=267.823    |
 | E(IMPR)=86.394     E(VDW )=34.256     E(CDIH)=30.048     E(NOE )=54.845     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1087.635        E(kin)=483.572       temperature=603.085    |
 | Etotal =604.062    grad(E)=72.417     E(BOND)=182.241    E(ANGL)=231.993    |
 | E(IMPR)=56.201     E(VDW )=30.625     E(CDIH)=16.392     E(NOE )=86.609     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00514     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1095.927        E(kin)=483.572       temperature=603.085    |
 | Etotal =612.354    grad(E)=72.437     E(BOND)=182.241    E(ANGL)=231.993    |
 | E(IMPR)=56.201     E(VDW )=38.917     E(CDIH)=16.392     E(NOE )=86.609     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1029.113        E(kin)=479.942       temperature=598.557    |
 | Etotal =549.171    grad(E)=68.566     E(BOND)=131.726    E(ANGL)=235.810    |
 | E(IMPR)=55.979     E(VDW )=31.874     E(CDIH)=20.083     E(NOE )=73.699     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.08829     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1037.447        E(kin)=479.942       temperature=598.557    |
 | Etotal =557.505    grad(E)=68.574     E(BOND)=131.726    E(ANGL)=235.810    |
 | E(IMPR)=55.979     E(VDW )=40.208     E(CDIH)=20.083     E(NOE )=73.699     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=922.419         E(kin)=390.382       temperature=486.863    |
 | Etotal =532.037    grad(E)=65.506     E(BOND)=144.179    E(ANGL)=205.906    |
 | E(IMPR)=71.538     E(VDW )=26.342     E(CDIH)=22.111     E(NOE )=61.962     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973725     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=927.894         E(kin)=390.382       temperature=486.863    |
 | Etotal =537.512    grad(E)=65.523     E(BOND)=144.179    E(ANGL)=205.906    |
 | E(IMPR)=71.538     E(VDW )=31.817     E(CDIH)=22.111     E(NOE )=61.962     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=865.372         E(kin)=364.459       temperature=454.533    |
 | Etotal =500.913    grad(E)=65.978     E(BOND)=110.144    E(ANGL)=206.577    |
 | E(IMPR)=66.100     E(VDW )=35.937     E(CDIH)=16.943     E(NOE )=65.213     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01007     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=873.653         E(kin)=364.459       temperature=454.533    |
 | Etotal =509.194    grad(E)=65.967     E(BOND)=110.144    E(ANGL)=206.577    |
 | E(IMPR)=66.100     E(VDW )=44.217     E(CDIH)=16.943     E(NOE )=65.213     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=774.461         E(kin)=313.635       temperature=391.149    |
 | Etotal =460.826    grad(E)=60.572     E(BOND)=108.864    E(ANGL)=191.002    |
 | E(IMPR)=38.341     E(VDW )=27.584     E(CDIH)=19.629     E(NOE )=75.404     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977872     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=779.496         E(kin)=313.635       temperature=391.149    |
 | Etotal =465.860    grad(E)=60.595     E(BOND)=108.864    E(ANGL)=191.002    |
 | E(IMPR)=38.341     E(VDW )=32.619     E(CDIH)=19.629     E(NOE )=75.404     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=689.646         E(kin)=275.755       temperature=343.906    |
 | Etotal =413.891    grad(E)=57.859     E(BOND)=113.089    E(ANGL)=162.107    |
 | E(IMPR)=32.157     E(VDW )=26.529     E(CDIH)=18.093     E(NOE )=61.916     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982589     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=694.108         E(kin)=275.755       temperature=343.906    |
 | Etotal =418.353    grad(E)=57.853     E(BOND)=113.089    E(ANGL)=162.107    |
 | E(IMPR)=32.157     E(VDW )=30.991     E(CDIH)=18.093     E(NOE )=61.916     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=604.300         E(kin)=239.109       temperature=298.203    |
 | Etotal =365.191    grad(E)=55.036     E(BOND)=86.339     E(ANGL)=143.934    |
 | E(IMPR)=34.865     E(VDW )=22.173     E(CDIH)=17.924     E(NOE )=59.957     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994011     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=606.495         E(kin)=239.109       temperature=298.203    |
 | Etotal =367.386    grad(E)=55.101     E(BOND)=86.339     E(ANGL)=143.934    |
 | E(IMPR)=34.865     E(VDW )=24.368     E(CDIH)=17.924     E(NOE )=59.957     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=527.746         E(kin)=198.956       temperature=248.126    |
 | Etotal =328.791    grad(E)=50.052     E(BOND)=78.344     E(ANGL)=122.198    |
 | E(IMPR)=28.317     E(VDW )=12.536     E(CDIH)=18.830     E(NOE )=68.566     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992506     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=527.048         E(kin)=198.956       temperature=248.126    |
 | Etotal =328.092    grad(E)=50.049     E(BOND)=78.344     E(ANGL)=122.198    |
 | E(IMPR)=28.317     E(VDW )=11.838     E(CDIH)=18.830     E(NOE )=68.566     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=445.136         E(kin)=157.710       temperature=196.687    |
 | Etotal =287.426    grad(E)=46.405     E(BOND)=63.483     E(ANGL)=104.347    |
 | E(IMPR)=25.736     E(VDW )=10.035     E(CDIH)=17.262     E(NOE )=66.564     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983437     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=443.458         E(kin)=157.710       temperature=196.687    |
 | Etotal =285.748    grad(E)=46.407     E(BOND)=63.483     E(ANGL)=104.347    |
 | E(IMPR)=25.736     E(VDW )=8.357      E(CDIH)=17.262     E(NOE )=66.564     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=351.195         E(kin)=123.785       temperature=154.378    |
 | Etotal =227.410    grad(E)=39.214     E(BOND)=47.211     E(ANGL)=71.164     |
 | E(IMPR)=19.426     E(VDW )=4.418      E(CDIH)=17.727     E(NOE )=67.464     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02919     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=350.216         E(kin)=123.785       temperature=154.378    |
 | Etotal =226.431    grad(E)=39.217     E(BOND)=47.211     E(ANGL)=71.164     |
 | E(IMPR)=19.426     E(VDW )=3.440      E(CDIH)=17.727     E(NOE )=67.464     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=270.754         E(kin)=81.275        temperature=101.362    |
 | Etotal =189.479    grad(E)=33.441     E(BOND)=34.124     E(ANGL)=53.838     |
 | E(IMPR)=15.327     E(VDW )=3.273      E(CDIH)=12.055     E(NOE )=70.861     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01362     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =137.142    grad(E)=3.126      E(BOND)=5.546      E(ANGL)=20.377     |
 | E(IMPR)=3.361      E(VDW )=26.477     E(CDIH)=11.596     E(NOE )=69.785     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =132.378    grad(E)=1.923      E(BOND)=5.889      E(ANGL)=20.397     |
 | E(IMPR)=3.100      E(VDW )=22.277     E(CDIH)=11.411     E(NOE )=69.305     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =129.990    grad(E)=1.454      E(BOND)=5.465      E(ANGL)=20.145     |
 | E(IMPR)=3.015      E(VDW )=20.049     E(CDIH)=11.990     E(NOE )=69.325     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.726    grad(E)=1.317      E(BOND)=5.054      E(ANGL)=19.709     |
 | E(IMPR)=3.214      E(VDW )=18.834     E(CDIH)=12.505     E(NOE )=68.410     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0001 -----------------------
 | Etotal =125.979    grad(E)=1.667      E(BOND)=5.010      E(ANGL)=18.783     |
 | E(IMPR)=3.185      E(VDW )=18.035     E(CDIH)=12.506     E(NOE )=68.460     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.926    grad(E)=1.445      E(BOND)=5.294      E(ANGL)=18.303     |
 | E(IMPR)=3.200      E(VDW )=16.175     E(CDIH)=12.386     E(NOE )=68.568     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =122.587    grad(E)=1.383      E(BOND)=5.038      E(ANGL)=18.056     |
 | E(IMPR)=3.155      E(VDW )=14.953     E(CDIH)=12.417     E(NOE )=68.967     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.318    grad(E)=0.962      E(BOND)=4.899      E(ANGL)=17.494     |
 | E(IMPR)=2.984      E(VDW )=14.202     E(CDIH)=12.438     E(NOE )=69.301     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.416    grad(E)=0.927      E(BOND)=4.408      E(ANGL)=16.981     |
 | E(IMPR)=2.872      E(VDW )=13.477     E(CDIH)=12.274     E(NOE )=70.404     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.575    grad(E)=1.068      E(BOND)=4.318      E(ANGL)=16.799     |
 | E(IMPR)=2.680      E(VDW )=12.691     E(CDIH)=11.850     E(NOE )=71.237     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.814    grad(E)=0.935      E(BOND)=4.505      E(ANGL)=16.629     |
 | E(IMPR)=2.675      E(VDW )=12.187     E(CDIH)=11.737     E(NOE )=71.082     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.319    grad(E)=0.813      E(BOND)=4.436      E(ANGL)=16.558     |
 | E(IMPR)=2.698      E(VDW )=11.930     E(CDIH)=11.909     E(NOE )=70.787     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.932    grad(E)=0.617      E(BOND)=4.378      E(ANGL)=16.743     |
 | E(IMPR)=2.678      E(VDW )=11.965     E(CDIH)=11.814     E(NOE )=70.355     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.669    grad(E)=0.427      E(BOND)=4.448      E(ANGL)=16.715     |
 | E(IMPR)=2.547      E(VDW )=11.795     E(CDIH)=11.724     E(NOE )=70.440     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.483    grad(E)=0.505      E(BOND)=4.394      E(ANGL)=16.674     |
 | E(IMPR)=2.559      E(VDW )=11.506     E(CDIH)=11.656     E(NOE )=70.695     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.284    grad(E)=0.487      E(BOND)=4.322      E(ANGL)=16.524     |
 | E(IMPR)=2.485      E(VDW )=11.396     E(CDIH)=11.495     E(NOE )=71.061     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.147    grad(E)=0.336      E(BOND)=4.391      E(ANGL)=16.426     |
 | E(IMPR)=2.513      E(VDW )=11.316     E(CDIH)=11.518     E(NOE )=70.984     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.059    grad(E)=0.244      E(BOND)=4.460      E(ANGL)=16.385     |
 | E(IMPR)=2.496      E(VDW )=11.306     E(CDIH)=11.818     E(NOE )=70.595     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.981    grad(E)=0.314      E(BOND)=4.458      E(ANGL)=16.413     |
 | E(IMPR)=2.454      E(VDW )=11.240     E(CDIH)=11.860     E(NOE )=70.554     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.887    grad(E)=0.343      E(BOND)=4.433      E(ANGL)=16.410     |
 | E(IMPR)=2.474      E(VDW )=11.222     E(CDIH)=11.639     E(NOE )=70.710     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.802    grad(E)=0.299      E(BOND)=4.432      E(ANGL)=16.284     |
 | E(IMPR)=2.435      E(VDW )=11.132     E(CDIH)=11.645     E(NOE )=70.875     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.727    grad(E)=0.335      E(BOND)=4.345      E(ANGL)=16.292     |
 | E(IMPR)=2.461      E(VDW )=11.110     E(CDIH)=11.710     E(NOE )=70.810     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.690    grad(E)=0.204      E(BOND)=4.313      E(ANGL)=16.344     |
 | E(IMPR)=2.432      E(VDW )=11.072     E(CDIH)=11.725     E(NOE )=70.803     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.663    grad(E)=0.174      E(BOND)=4.328      E(ANGL)=16.371     |
 | E(IMPR)=2.450      E(VDW )=11.053     E(CDIH)=11.822     E(NOE )=70.638     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.628    grad(E)=0.191      E(BOND)=4.415      E(ANGL)=16.382     |
 | E(IMPR)=2.458      E(VDW )=10.988     E(CDIH)=11.922     E(NOE )=70.462     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.590    grad(E)=0.159      E(BOND)=4.366      E(ANGL)=16.351     |
 | E(IMPR)=2.453      E(VDW )=11.049     E(CDIH)=11.914     E(NOE )=70.457     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.553    grad(E)=0.209      E(BOND)=4.396      E(ANGL)=16.348     |
 | E(IMPR)=2.466      E(VDW )=11.051     E(CDIH)=12.012     E(NOE )=70.279     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.516    grad(E)=0.168      E(BOND)=4.383      E(ANGL)=16.281     |
 | E(IMPR)=2.467      E(VDW )=11.089     E(CDIH)=12.097     E(NOE )=70.198     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.482    grad(E)=0.211      E(BOND)=4.401      E(ANGL)=16.325     |
 | E(IMPR)=2.480      E(VDW )=11.058     E(CDIH)=12.052     E(NOE )=70.166     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.443    grad(E)=0.308      E(BOND)=4.383      E(ANGL)=16.354     |
 | E(IMPR)=2.439      E(VDW )=11.032     E(CDIH)=12.063     E(NOE )=70.172     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.405    grad(E)=0.226      E(BOND)=4.468      E(ANGL)=16.429     |
 | E(IMPR)=2.455      E(VDW )=10.972     E(CDIH)=12.157     E(NOE )=69.925     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.350    grad(E)=0.256      E(BOND)=4.498      E(ANGL)=16.480     |
 | E(IMPR)=2.465      E(VDW )=10.930     E(CDIH)=12.205     E(NOE )=69.772     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.309    grad(E)=0.212      E(BOND)=4.460      E(ANGL)=16.453     |
 | E(IMPR)=2.455      E(VDW )=10.870     E(CDIH)=12.112     E(NOE )=69.959     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.272    grad(E)=0.170      E(BOND)=4.416      E(ANGL)=16.388     |
 | E(IMPR)=2.444      E(VDW )=10.884     E(CDIH)=12.066     E(NOE )=70.074     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.240    grad(E)=0.209      E(BOND)=4.346      E(ANGL)=16.328     |
 | E(IMPR)=2.450      E(VDW )=10.871     E(CDIH)=12.137     E(NOE )=70.108     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.201    grad(E)=0.225      E(BOND)=4.362      E(ANGL)=16.239     |
 | E(IMPR)=2.408      E(VDW )=10.877     E(CDIH)=12.091     E(NOE )=70.224     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.159    grad(E)=0.242      E(BOND)=4.423      E(ANGL)=16.200     |
 | E(IMPR)=2.405      E(VDW )=10.824     E(CDIH)=12.021     E(NOE )=70.286     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.088    grad(E)=0.276      E(BOND)=4.464      E(ANGL)=16.299     |
 | E(IMPR)=2.397      E(VDW )=10.665     E(CDIH)=12.179     E(NOE )=70.085     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.034    grad(E)=0.209      E(BOND)=4.513      E(ANGL)=16.287     |
 | E(IMPR)=2.417      E(VDW )=10.605     E(CDIH)=12.301     E(NOE )=69.911     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.988    grad(E)=0.227      E(BOND)=4.397      E(ANGL)=16.318     |
 | E(IMPR)=2.408      E(VDW )=10.558     E(CDIH)=12.365     E(NOE )=69.943     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    40 ==========
 set-i-atoms
               5    ILE  HN  
 set-j-atoms
               5    ILE  HB  
 R=   3.353 NOE= 2.80 (- 1.00/+ 0.00) Delta=  -0.553  E(NOE)=  15.151
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.173 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.173  E(NOE)=  46.129

 NOEPRI: RMS diff. =   0.094,  #(violat.> 0.5)=     2 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.094,  #(viol.> 0.5)=     2 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.935172E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to    2.00000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -52.468  Energy=    0.018 C=    1.000 Equil=  -70.065 Delta=   -7.597
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
      7    SER  N   
 Dihedral=  162.804  Energy=    0.009 C=    1.000 Equil=  147.356 Delta=   -5.448
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.195  Energy=    0.034 C=    1.000 Equil=  -31.762 Delta=  -10.567
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   2.908
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.90804     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.402046E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.465
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.464766     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.332
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.332474     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_40.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_40.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    41.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.205495499E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.16173      0.11934     -0.09821
         ang. mom. [amu A/ps]  :  11790.72566   8728.29311    774.99450
         kin. ener. [Kcal/mol] :      1.60871
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1569.085        E(kin)=789.557       temperature=984.692    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1915.194        E(kin)=789.807       temperature=985.004    |
 | Etotal =1125.387   grad(E)=57.121     E(BOND)=213.006    E(ANGL)=389.716    |
 | E(IMPR)=72.163     E(VDW )=11.352     E(CDIH)=141.749    E(NOE )=297.401    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1783.029        E(kin)=823.940       temperature=1027.572   |
 | Etotal =959.089    grad(E)=54.399     E(BOND)=207.720    E(ANGL)=314.711    |
 | E(IMPR)=79.066     E(VDW )=14.421     E(CDIH)=98.550     E(NOE )=244.621    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1730.577        E(kin)=784.413       temperature=978.276    |
 | Etotal =946.164    grad(E)=55.303     E(BOND)=182.647    E(ANGL)=377.701    |
 | E(IMPR)=110.568    E(VDW )=17.310     E(CDIH)=77.376     E(NOE )=180.563    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1683.645        E(kin)=828.213       temperature=1032.902   |
 | Etotal =855.432    grad(E)=53.694     E(BOND)=176.103    E(ANGL)=299.201    |
 | E(IMPR)=92.813     E(VDW )=20.501     E(CDIH)=93.641     E(NOE )=173.172    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1697.885        E(kin)=787.235       temperature=981.796    |
 | Etotal =910.650    grad(E)=53.820     E(BOND)=194.474    E(ANGL)=368.578    |
 | E(IMPR)=78.293     E(VDW )=22.166     E(CDIH)=89.053     E(NOE )=158.086    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1652.079        E(kin)=810.680       temperature=1011.036   |
 | Etotal =841.399    grad(E)=50.338     E(BOND)=170.602    E(ANGL)=342.158    |
 | E(IMPR)=80.691     E(VDW )=23.731     E(CDIH)=78.334     E(NOE )=145.882    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1618.005        E(kin)=808.865       temperature=1008.772   |
 | Etotal =809.140    grad(E)=50.362     E(BOND)=185.085    E(ANGL)=311.859    |
 | E(IMPR)=76.151     E(VDW )=25.309     E(CDIH)=78.374     E(NOE )=132.362    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1695.384        E(kin)=781.007       temperature=974.029    |
 | Etotal =914.377    grad(E)=53.201     E(BOND)=197.344    E(ANGL)=357.542    |
 | E(IMPR)=104.026    E(VDW )=27.286     E(CDIH)=98.236     E(NOE )=129.944    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1727.507        E(kin)=804.588       temperature=1003.438   |
 | Etotal =922.918    grad(E)=53.275     E(BOND)=193.904    E(ANGL)=398.050    |
 | E(IMPR)=105.035    E(VDW )=27.788     E(CDIH)=97.743     E(NOE )=100.400    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1623.874        E(kin)=831.060       temperature=1036.452   |
 | Etotal =792.815    grad(E)=51.108     E(BOND)=177.599    E(ANGL)=349.779    |
 | E(IMPR)=109.264    E(VDW )=26.421     E(CDIH)=69.206     E(NOE )=60.547     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1529.574        E(kin)=811.171       temperature=1011.648   |
 | Etotal =718.403    grad(E)=49.898     E(BOND)=165.362    E(ANGL)=337.595    |
 | E(IMPR)=106.845    E(VDW )=28.382     E(CDIH)=41.270     E(NOE )=38.949     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1595.327        E(kin)=841.591       temperature=1049.586   |
 | Etotal =753.736    grad(E)=50.809     E(BOND)=172.725    E(ANGL)=340.952    |
 | E(IMPR)=103.907    E(VDW )=29.980     E(CDIH)=57.065     E(NOE )=49.106     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1545.120        E(kin)=818.157       temperature=1020.360   |
 | Etotal =726.963    grad(E)=54.602     E(BOND)=185.032    E(ANGL)=352.493    |
 | E(IMPR)=80.193     E(VDW )=27.669     E(CDIH)=53.973     E(NOE )=27.603     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1555.603        E(kin)=797.947       temperature=995.155    |
 | Etotal =757.657    grad(E)=51.246     E(BOND)=179.142    E(ANGL)=371.734    |
 | E(IMPR)=96.580     E(VDW )=27.694     E(CDIH)=49.529     E(NOE )=32.978     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1560.204        E(kin)=808.767       temperature=1008.649   |
 | Etotal =751.437    grad(E)=53.597     E(BOND)=209.752    E(ANGL)=355.599    |
 | E(IMPR)=80.269     E(VDW )=29.402     E(CDIH)=49.308     E(NOE )=27.106     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1534.832        E(kin)=750.125       temperature=935.514    |
 | Etotal =784.707    grad(E)=56.046     E(BOND)=194.544    E(ANGL)=379.274    |
 | E(IMPR)=93.463     E(VDW )=33.076     E(CDIH)=55.346     E(NOE )=29.005     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1608.693        E(kin)=829.575       temperature=1034.600   |
 | Etotal =779.118    grad(E)=53.510     E(BOND)=179.996    E(ANGL)=409.239    |
 | E(IMPR)=79.315     E(VDW )=37.337     E(CDIH)=60.910     E(NOE )=12.320     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1537.249        E(kin)=811.104       temperature=1011.564   |
 | Etotal =726.145    grad(E)=54.379     E(BOND)=167.255    E(ANGL)=369.417    |
 | E(IMPR)=70.220     E(VDW )=35.763     E(CDIH)=48.185     E(NOE )=35.304     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1530.260        E(kin)=785.962       temperature=980.208    |
 | Etotal =744.299    grad(E)=54.143     E(BOND)=182.876    E(ANGL)=336.897    |
 | E(IMPR)=92.395     E(VDW )=32.115     E(CDIH)=55.642     E(NOE )=44.373     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1535.269        E(kin)=806.429       temperature=1005.734   |
 | Etotal =728.840    grad(E)=51.661     E(BOND)=160.733    E(ANGL)=350.907    |
 | E(IMPR)=92.164     E(VDW )=31.424     E(CDIH)=50.910     E(NOE )=42.701     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1534.472        E(kin)=837.963       temperature=1045.061   |
 | Etotal =696.509    grad(E)=52.204     E(BOND)=186.521    E(ANGL)=324.946    |
 | E(IMPR)=84.107     E(VDW )=28.204     E(CDIH)=41.811     E(NOE )=30.920     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1509.773        E(kin)=797.014       temperature=993.992    |
 | Etotal =712.759    grad(E)=53.575     E(BOND)=187.898    E(ANGL)=335.584    |
 | E(IMPR)=87.388     E(VDW )=24.635     E(CDIH)=43.771     E(NOE )=33.484     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1504.382        E(kin)=823.314       temperature=1026.792   |
 | Etotal =681.068    grad(E)=52.823     E(BOND)=172.993    E(ANGL)=328.395    |
 | E(IMPR)=78.748     E(VDW )=20.413     E(CDIH)=47.861     E(NOE )=32.657     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1542.450        E(kin)=773.168       temperature=964.252    |
 | Etotal =769.282    grad(E)=54.974     E(BOND)=213.689    E(ANGL)=357.256    |
 | E(IMPR)=89.305     E(VDW )=18.897     E(CDIH)=58.675     E(NOE )=31.459     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1566.732        E(kin)=785.058       temperature=979.081    |
 | Etotal =781.674    grad(E)=54.587     E(BOND)=204.439    E(ANGL)=362.136    |
 | E(IMPR)=96.103     E(VDW )=20.315     E(CDIH)=65.278     E(NOE )=33.403     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1587.669        E(kin)=754.520       temperature=940.995    |
 | Etotal =833.150    grad(E)=56.636     E(BOND)=222.153    E(ANGL)=355.575    |
 | E(IMPR)=64.177     E(VDW )=19.953     E(CDIH)=98.284     E(NOE )=73.006     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1632.325        E(kin)=835.418       temperature=1041.887   |
 | Etotal =796.907    grad(E)=55.579     E(BOND)=209.975    E(ANGL)=336.181    |
 | E(IMPR)=101.219    E(VDW )=20.837     E(CDIH)=83.709     E(NOE )=44.986     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1577.604        E(kin)=824.442       temperature=1028.198   |
 | Etotal =753.162    grad(E)=52.820     E(BOND)=174.022    E(ANGL)=364.146    |
 | E(IMPR)=96.221     E(VDW )=21.444     E(CDIH)=51.005     E(NOE )=46.322     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1540.203        E(kin)=813.401       temperature=1014.429   |
 | Etotal =726.802    grad(E)=53.882     E(BOND)=190.607    E(ANGL)=332.111    |
 | E(IMPR)=87.492     E(VDW )=21.806     E(CDIH)=49.622     E(NOE )=45.163     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1527.781        E(kin)=780.532       temperature=973.436    |
 | Etotal =747.249    grad(E)=54.739     E(BOND)=197.260    E(ANGL)=372.660    |
 | E(IMPR)=63.518     E(VDW )=26.080     E(CDIH)=51.354     E(NOE )=36.377     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1586.534        E(kin)=851.241       temperature=1061.621   |
 | Etotal =735.293    grad(E)=54.704     E(BOND)=193.152    E(ANGL)=383.135    |
 | E(IMPR)=55.731     E(VDW )=26.190     E(CDIH)=38.929     E(NOE )=38.155     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1556.610        E(kin)=778.129       temperature=970.439    |
 | Etotal =778.482    grad(E)=57.205     E(BOND)=196.414    E(ANGL)=373.390    |
 | E(IMPR)=105.425    E(VDW )=23.412     E(CDIH)=42.777     E(NOE )=37.063     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1512.040        E(kin)=795.099       temperature=991.603    |
 | Etotal =716.942    grad(E)=55.069     E(BOND)=207.597    E(ANGL)=325.101    |
 | E(IMPR)=83.055     E(VDW )=17.766     E(CDIH)=55.782     E(NOE )=27.641     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1541.247        E(kin)=785.981       temperature=980.233    |
 | Etotal =755.266    grad(E)=55.665     E(BOND)=197.223    E(ANGL)=365.749    |
 | E(IMPR)=87.917     E(VDW )=17.186     E(CDIH)=63.154     E(NOE )=24.036     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1527.284        E(kin)=732.506       temperature=913.541    |
 | Etotal =794.777    grad(E)=59.861     E(BOND)=236.729    E(ANGL)=359.051    |
 | E(IMPR)=98.716     E(VDW )=20.025     E(CDIH)=62.727     E(NOE )=17.529     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1564.485        E(kin)=771.294       temperature=961.915    |
 | Etotal =793.192    grad(E)=57.936     E(BOND)=209.833    E(ANGL)=389.526    |
 | E(IMPR)=103.813    E(VDW )=17.946     E(CDIH)=54.119     E(NOE )=17.954     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1510.940        E(kin)=806.839       temperature=1006.245   |
 | Etotal =704.101    grad(E)=54.025     E(BOND)=183.436    E(ANGL)=356.945    |
 | E(IMPR)=70.191     E(VDW )=16.336     E(CDIH)=59.642     E(NOE )=17.551     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1564.292        E(kin)=817.252       temperature=1019.232   |
 | Etotal =747.040    grad(E)=57.181     E(BOND)=220.164    E(ANGL)=341.913    |
 | E(IMPR)=80.417     E(VDW )=15.052     E(CDIH)=48.261     E(NOE )=41.232     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1560.348        E(kin)=829.791       temperature=1034.869   |
 | Etotal =730.557    grad(E)=55.461     E(BOND)=182.743    E(ANGL)=377.970    |
 | E(IMPR)=78.772     E(VDW )=15.107     E(CDIH)=38.146     E(NOE )=37.819     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1528.068        E(kin)=816.975       temperature=1018.886   |
 | Etotal =711.092    grad(E)=56.397     E(BOND)=204.076    E(ANGL)=332.288    |
 | E(IMPR)=66.864     E(VDW )=18.414     E(CDIH)=45.900     E(NOE )=43.551     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1525.733        E(kin)=821.027       temperature=1023.940   |
 | Etotal =704.706    grad(E)=55.548     E(BOND)=200.795    E(ANGL)=333.930    |
 | E(IMPR)=78.232     E(VDW )=23.305     E(CDIH)=51.187     E(NOE )=17.256     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1537.792        E(kin)=797.271       temperature=994.312    |
 | Etotal =740.522    grad(E)=54.457     E(BOND)=224.170    E(ANGL)=337.127    |
 | E(IMPR)=89.537     E(VDW )=23.001     E(CDIH)=40.490     E(NOE )=26.197     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1534.686        E(kin)=834.044       temperature=1040.174   |
 | Etotal =700.641    grad(E)=54.747     E(BOND)=202.880    E(ANGL)=316.993    |
 | E(IMPR)=87.643     E(VDW )=21.273     E(CDIH)=45.408     E(NOE )=26.444     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1539.937        E(kin)=791.812       temperature=987.504    |
 | Etotal =748.126    grad(E)=58.603     E(BOND)=203.526    E(ANGL)=387.276    |
 | E(IMPR)=69.052     E(VDW )=18.684     E(CDIH)=43.927     E(NOE )=25.661     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1527.860        E(kin)=811.534       temperature=1012.101   |
 | Etotal =716.326    grad(E)=57.020     E(BOND)=220.519    E(ANGL)=344.063    |
 | E(IMPR)=69.025     E(VDW )=16.200     E(CDIH)=28.480     E(NOE )=38.040     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1530.375        E(kin)=760.592       temperature=948.568    |
 | Etotal =769.784    grad(E)=58.872     E(BOND)=220.667    E(ANGL)=355.228    |
 | E(IMPR)=86.768     E(VDW )=17.264     E(CDIH)=43.415     E(NOE )=46.441     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1557.601        E(kin)=812.907       temperature=1013.812   |
 | Etotal =744.695    grad(E)=60.079     E(BOND)=208.908    E(ANGL)=367.264    |
 | E(IMPR)=82.135     E(VDW )=18.807     E(CDIH)=29.230     E(NOE )=38.350     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1537.789        E(kin)=817.180       temperature=1019.141   |
 | Etotal =720.609    grad(E)=56.426     E(BOND)=188.982    E(ANGL)=361.516    |
 | E(IMPR)=62.412     E(VDW )=18.335     E(CDIH)=45.258     E(NOE )=44.106     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1565.218        E(kin)=795.611       temperature=992.242    |
 | Etotal =769.607    grad(E)=59.659     E(BOND)=208.431    E(ANGL)=358.191    |
 | E(IMPR)=91.151     E(VDW )=19.356     E(CDIH)=44.875     E(NOE )=47.603     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1559.965        E(kin)=808.929       temperature=1008.851   |
 | Etotal =751.036    grad(E)=57.693     E(BOND)=200.266    E(ANGL)=374.083    |
 | E(IMPR)=95.207     E(VDW )=20.886     E(CDIH)=34.150     E(NOE )=26.446     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1531.683        E(kin)=826.522       temperature=1030.793   |
 | Etotal =705.161    grad(E)=55.930     E(BOND)=200.974    E(ANGL)=341.024    |
 | E(IMPR)=76.318     E(VDW )=24.502     E(CDIH)=38.177     E(NOE )=24.166     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1599.719        E(kin)=810.075       temperature=1010.280   |
 | Etotal =789.644    grad(E)=59.694     E(BOND)=223.568    E(ANGL)=408.557    |
 | E(IMPR)=67.384     E(VDW )=26.006     E(CDIH)=43.252     E(NOE )=20.878     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1619.457        E(kin)=812.857       temperature=1013.750   |
 | Etotal =806.600    grad(E)=59.644     E(BOND)=209.546    E(ANGL)=400.735    |
 | E(IMPR)=92.701     E(VDW )=24.067     E(CDIH)=43.260     E(NOE )=36.291     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1608.100        E(kin)=790.301       temperature=985.620    |
 | Etotal =817.799    grad(E)=60.652     E(BOND)=219.085    E(ANGL)=425.063    |
 | E(IMPR)=69.860     E(VDW )=24.531     E(CDIH)=49.542     E(NOE )=29.718     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1603.994        E(kin)=778.674       temperature=971.120    |
 | Etotal =825.320    grad(E)=61.539     E(BOND)=256.103    E(ANGL)=404.645    |
 | E(IMPR)=70.429     E(VDW )=23.941     E(CDIH)=44.188     E(NOE )=26.014     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1590.375        E(kin)=791.704       temperature=987.370    |
 | Etotal =798.671    grad(E)=59.320     E(BOND)=261.991    E(ANGL)=343.456    |
 | E(IMPR)=90.034     E(VDW )=23.797     E(CDIH)=45.981     E(NOE )=33.413     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1556.308        E(kin)=810.358       temperature=1010.634   |
 | Etotal =745.950    grad(E)=61.020     E(BOND)=234.476    E(ANGL)=356.222    |
 | E(IMPR)=81.273     E(VDW )=23.673     E(CDIH)=32.317     E(NOE )=17.989     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1529.529        E(kin)=772.014       temperature=962.813    |
 | Etotal =757.515    grad(E)=59.206     E(BOND)=251.176    E(ANGL)=357.343    |
 | E(IMPR)=74.476     E(VDW )=23.465     E(CDIH)=32.843     E(NOE )=18.212     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1534.251        E(kin)=780.877       temperature=973.867    |
 | Etotal =753.374    grad(E)=60.405     E(BOND)=214.802    E(ANGL)=391.183    |
 | E(IMPR)=66.321     E(VDW )=21.362     E(CDIH)=37.071     E(NOE )=22.635     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1578.557        E(kin)=821.788       temperature=1024.889   |
 | Etotal =756.769    grad(E)=57.100     E(BOND)=241.419    E(ANGL)=347.221    |
 | E(IMPR)=77.069     E(VDW )=20.050     E(CDIH)=40.228     E(NOE )=30.783     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1549.807        E(kin)=828.780       temperature=1033.609   |
 | Etotal =721.026    grad(E)=58.522     E(BOND)=213.052    E(ANGL)=341.362    |
 | E(IMPR)=77.924     E(VDW )=20.229     E(CDIH)=44.086     E(NOE )=24.373     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1526.076        E(kin)=759.385       temperature=947.063    |
 | Etotal =766.692    grad(E)=57.728     E(BOND)=210.509    E(ANGL)=399.243    |
 | E(IMPR)=69.114     E(VDW )=19.656     E(CDIH)=50.023     E(NOE )=18.148     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1566.330        E(kin)=817.945       temperature=1020.096   |
 | Etotal =748.384    grad(E)=57.975     E(BOND)=210.780    E(ANGL)=338.282    |
 | E(IMPR)=97.475     E(VDW )=21.870     E(CDIH)=50.076     E(NOE )=29.902     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1555.693        E(kin)=807.215       temperature=1006.714   |
 | Etotal =748.478    grad(E)=61.216     E(BOND)=212.041    E(ANGL)=357.981    |
 | E(IMPR)=84.158     E(VDW )=21.430     E(CDIH)=53.809     E(NOE )=19.058     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1539.931        E(kin)=818.727       temperature=1021.071   |
 | Etotal =721.204    grad(E)=57.299     E(BOND)=214.020    E(ANGL)=321.868    |
 | E(IMPR)=74.629     E(VDW )=19.965     E(CDIH)=60.782     E(NOE )=29.940     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1563.347        E(kin)=782.436       temperature=975.811    |
 | Etotal =780.910    grad(E)=60.849     E(BOND)=268.439    E(ANGL)=338.729    |
 | E(IMPR)=85.371     E(VDW )=21.631     E(CDIH)=40.873     E(NOE )=25.868     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1626.396        E(kin)=826.061       temperature=1030.217   |
 | Etotal =800.335    grad(E)=59.010     E(BOND)=222.138    E(ANGL)=374.970    |
 | E(IMPR)=106.783    E(VDW )=22.119     E(CDIH)=48.687     E(NOE )=25.638     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1616.048        E(kin)=766.071       temperature=955.401    |
 | Etotal =849.977    grad(E)=62.226     E(BOND)=253.440    E(ANGL)=373.629    |
 | E(IMPR)=93.555     E(VDW )=25.198     E(CDIH)=50.114     E(NOE )=54.041     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1634.148        E(kin)=793.538       temperature=989.657    |
 | Etotal =840.609    grad(E)=62.162     E(BOND)=265.962    E(ANGL)=384.374    |
 | E(IMPR)=68.544     E(VDW )=27.893     E(CDIH)=53.609     E(NOE )=40.227     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1597.376        E(kin)=766.951       temperature=956.498    |
 | Etotal =830.426    grad(E)=61.737     E(BOND)=245.924    E(ANGL)=413.863    |
 | E(IMPR)=74.271     E(VDW )=26.695     E(CDIH)=57.331     E(NOE )=12.343     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1575.985        E(kin)=791.783       temperature=987.467    |
 | Etotal =784.202    grad(E)=61.337     E(BOND)=233.179    E(ANGL)=380.294    |
 | E(IMPR)=88.071     E(VDW )=25.834     E(CDIH)=47.662     E(NOE )=9.163      |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1589.429        E(kin)=805.769       temperature=1004.910   |
 | Etotal =783.660    grad(E)=60.413     E(BOND)=241.414    E(ANGL)=370.869    |
 | E(IMPR)=86.798     E(VDW )=23.824     E(CDIH)=48.123     E(NOE )=12.633     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1581.629        E(kin)=814.066       temperature=1015.258   |
 | Etotal =767.563    grad(E)=60.212     E(BOND)=228.274    E(ANGL)=351.970    |
 | E(IMPR)=86.139     E(VDW )=22.373     E(CDIH)=66.956     E(NOE )=11.850     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1588.114        E(kin)=810.316       temperature=1010.582   |
 | Etotal =777.798    grad(E)=60.514     E(BOND)=224.648    E(ANGL)=367.580    |
 | E(IMPR)=70.063     E(VDW )=22.765     E(CDIH)=58.591     E(NOE )=34.152     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1613.125        E(kin)=785.483       temperature=979.611    |
 | Etotal =827.643    grad(E)=63.564     E(BOND)=267.865    E(ANGL)=369.557    |
 | E(IMPR)=93.274     E(VDW )=25.900     E(CDIH)=37.808     E(NOE )=33.240     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1584.966        E(kin)=854.807       temperature=1066.069   |
 | Etotal =730.159    grad(E)=59.704     E(BOND)=205.855    E(ANGL)=343.378    |
 | E(IMPR)=84.181     E(VDW )=29.314     E(CDIH)=41.340     E(NOE )=26.090     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1537.130        E(kin)=812.224       temperature=1012.960   |
 | Etotal =724.907    grad(E)=59.907     E(BOND)=230.226    E(ANGL)=329.283    |
 | E(IMPR)=89.989     E(VDW )=30.967     E(CDIH)=33.569     E(NOE )=10.873     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1545.586        E(kin)=800.832       temperature=998.753    |
 | Etotal =744.754    grad(E)=59.729     E(BOND)=217.163    E(ANGL)=357.345    |
 | E(IMPR)=84.574     E(VDW )=29.281     E(CDIH)=33.790     E(NOE )=22.600     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1533.953        E(kin)=799.521       temperature=997.118    |
 | Etotal =734.432    grad(E)=59.251     E(BOND)=243.631    E(ANGL)=338.371    |
 | E(IMPR)=67.867     E(VDW )=26.742     E(CDIH)=27.861     E(NOE )=29.960     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1549.742        E(kin)=766.036       temperature=955.358    |
 | Etotal =783.706    grad(E)=63.718     E(BOND)=247.011    E(ANGL)=380.544    |
 | E(IMPR)=73.939     E(VDW )=26.092     E(CDIH)=27.934     E(NOE )=28.186     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1567.415        E(kin)=844.380       temperature=1053.065   |
 | Etotal =723.034    grad(E)=59.769     E(BOND)=227.700    E(ANGL)=311.398    |
 | E(IMPR)=77.786     E(VDW )=23.383     E(CDIH)=42.648     E(NOE )=40.119     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1585.946        E(kin)=817.394       temperature=1019.408   |
 | Etotal =768.552    grad(E)=62.023     E(BOND)=227.446    E(ANGL)=373.527    |
 | E(IMPR)=78.798     E(VDW )=23.558     E(CDIH)=41.768     E(NOE )=23.456     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1574.717        E(kin)=827.689       temperature=1032.248   |
 | Etotal =747.027    grad(E)=62.894     E(BOND)=230.583    E(ANGL)=381.044    |
 | E(IMPR)=60.941     E(VDW )=23.479     E(CDIH)=36.998     E(NOE )=13.983     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1592.505        E(kin)=842.082       temperature=1050.198   |
 | Etotal =750.423    grad(E)=64.248     E(BOND)=234.327    E(ANGL)=363.422    |
 | E(IMPR)=63.615     E(VDW )=21.840     E(CDIH)=40.538     E(NOE )=26.681     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1613.476        E(kin)=808.180       temperature=1007.917   |
 | Etotal =805.296    grad(E)=64.925     E(BOND)=267.046    E(ANGL)=374.423    |
 | E(IMPR)=78.773     E(VDW )=20.911     E(CDIH)=35.604     E(NOE )=28.539     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1580.250        E(kin)=805.589       temperature=1004.686   |
 | Etotal =774.661    grad(E)=60.973     E(BOND)=265.094    E(ANGL)=350.483    |
 | E(IMPR)=87.670     E(VDW )=18.641     E(CDIH)=39.357     E(NOE )=13.415     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1566.269        E(kin)=841.716       temperature=1049.742   |
 | Etotal =724.552    grad(E)=61.020     E(BOND)=241.916    E(ANGL)=328.644    |
 | E(IMPR)=75.409     E(VDW )=16.311     E(CDIH)=39.824     E(NOE )=22.448     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1545.930        E(kin)=825.182       temperature=1029.121   |
 | Etotal =720.748    grad(E)=59.903     E(BOND)=247.054    E(ANGL)=350.193    |
 | E(IMPR)=63.966     E(VDW )=14.570     E(CDIH)=31.814     E(NOE )=13.150     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1565.172        E(kin)=787.978       temperature=982.722    |
 | Etotal =777.194    grad(E)=62.670     E(BOND)=230.464    E(ANGL)=415.935    |
 | E(IMPR)=79.278     E(VDW )=16.055     E(CDIH)=23.079     E(NOE )=12.383     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1576.763        E(kin)=814.796       temperature=1016.169   |
 | Etotal =761.966    grad(E)=61.678     E(BOND)=241.812    E(ANGL)=370.142    |
 | E(IMPR)=70.091     E(VDW )=15.559     E(CDIH)=29.309     E(NOE )=35.052     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1583.800        E(kin)=763.299       temperature=951.945    |
 | Etotal =820.501    grad(E)=63.655     E(BOND)=272.505    E(ANGL)=420.566    |
 | E(IMPR)=60.303     E(VDW )=17.147     E(CDIH)=36.202     E(NOE )=13.779     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1628.127        E(kin)=795.320       temperature=991.879    |
 | Etotal =832.808    grad(E)=65.432     E(BOND)=286.686    E(ANGL)=369.398    |
 | E(IMPR)=70.908     E(VDW )=16.655     E(CDIH)=43.375     E(NOE )=45.786     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1602.799        E(kin)=784.502       temperature=978.388    |
 | Etotal =818.297    grad(E)=67.382     E(BOND)=265.104    E(ANGL)=405.478    |
 | E(IMPR)=66.777     E(VDW )=18.356     E(CDIH)=32.202     E(NOE )=30.380     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1622.741        E(kin)=747.586       temperature=932.348    |
 | Etotal =875.155    grad(E)=66.124     E(BOND)=296.214    E(ANGL)=412.424    |
 | E(IMPR)=90.871     E(VDW )=18.178     E(CDIH)=30.764     E(NOE )=26.704     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1590.462        E(kin)=765.987       temperature=955.296    |
 | Etotal =824.475    grad(E)=65.921     E(BOND)=275.920    E(ANGL)=398.907    |
 | E(IMPR)=69.710     E(VDW )=17.575     E(CDIH)=46.126     E(NOE )=16.237     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1598.493        E(kin)=790.529       temperature=985.905    |
 | Etotal =807.963    grad(E)=66.727     E(BOND)=273.805    E(ANGL)=373.404    |
 | E(IMPR)=79.729     E(VDW )=17.632     E(CDIH)=36.641     E(NOE )=26.752     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1616.730        E(kin)=836.399       temperature=1043.110   |
 | Etotal =780.331    grad(E)=63.878     E(BOND)=261.708    E(ANGL)=362.378    |
 | E(IMPR)=76.852     E(VDW )=18.332     E(CDIH)=32.480     E(NOE )=28.581     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1622.986        E(kin)=760.570       temperature=948.541    |
 | Etotal =862.416    grad(E)=66.157     E(BOND)=280.095    E(ANGL)=419.708    |
 | E(IMPR)=80.899     E(VDW )=19.329     E(CDIH)=45.184     E(NOE )=17.202     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1624.868        E(kin)=815.567       temperature=1017.131   |
 | Etotal =809.300    grad(E)=63.693     E(BOND)=272.275    E(ANGL)=364.174    |
 | E(IMPR)=86.622     E(VDW )=18.089     E(CDIH)=56.104     E(NOE )=12.036     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1606.824        E(kin)=757.917       temperature=945.232    |
 | Etotal =848.907    grad(E)=67.205     E(BOND)=254.925    E(ANGL)=400.428    |
 | E(IMPR)=85.260     E(VDW )=19.408     E(CDIH)=56.573     E(NOE )=32.313     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1634.315        E(kin)=791.076       temperature=986.586    |
 | Etotal =843.239    grad(E)=67.537     E(BOND)=257.638    E(ANGL)=408.867    |
 | E(IMPR)=80.457     E(VDW )=19.859     E(CDIH)=49.324     E(NOE )=27.093     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1613.007        E(kin)=778.744       temperature=971.207    |
 | Etotal =834.262    grad(E)=66.642     E(BOND)=303.583    E(ANGL)=359.664    |
 | E(IMPR)=71.513     E(VDW )=21.493     E(CDIH)=46.801     E(NOE )=31.209     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1627.068        E(kin)=795.596       temperature=992.224    |
 | Etotal =831.472    grad(E)=64.933     E(BOND)=277.413    E(ANGL)=377.967    |
 | E(IMPR)=85.364     E(VDW )=20.749     E(CDIH)=32.781     E(NOE )=37.198     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1609.917        E(kin)=802.102       temperature=1000.337   |
 | Etotal =807.815    grad(E)=65.911     E(BOND)=267.940    E(ANGL)=366.679    |
 | E(IMPR)=79.635     E(VDW )=18.766     E(CDIH)=41.585     E(NOE )=33.211     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1646.865        E(kin)=790.143       temperature=985.423    |
 | Etotal =856.722    grad(E)=69.622     E(BOND)=275.237    E(ANGL)=395.201    |
 | E(IMPR)=78.266     E(VDW )=18.024     E(CDIH)=58.126     E(NOE )=31.867     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1618.156        E(kin)=770.253       temperature=960.616    |
 | Etotal =847.904    grad(E)=67.343     E(BOND)=316.953    E(ANGL)=366.562    |
 | E(IMPR)=74.091     E(VDW )=21.182     E(CDIH)=53.461     E(NOE )=15.655     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1626.930        E(kin)=737.764       temperature=920.099    |
 | Etotal =889.165    grad(E)=68.380     E(BOND)=276.477    E(ANGL)=425.753    |
 | E(IMPR)=73.476     E(VDW )=21.150     E(CDIH)=63.453     E(NOE )=28.855     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1652.474        E(kin)=802.323       temperature=1000.613   |
 | Etotal =850.151    grad(E)=68.435     E(BOND)=276.516    E(ANGL)=364.797    |
 | E(IMPR)=78.309     E(VDW )=21.889     E(CDIH)=59.363     E(NOE )=49.278     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1630.632        E(kin)=761.223       temperature=949.355    |
 | Etotal =869.410    grad(E)=68.166     E(BOND)=296.394    E(ANGL)=402.319    |
 | E(IMPR)=61.850     E(VDW )=22.192     E(CDIH)=52.197     E(NOE )=34.456     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1619.667        E(kin)=822.024       temperature=1025.183   |
 | Etotal =797.642    grad(E)=67.001     E(BOND)=222.009    E(ANGL)=409.281    |
 | E(IMPR)=72.833     E(VDW )=21.715     E(CDIH)=42.304     E(NOE )=29.501     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1654.408        E(kin)=812.169       temperature=1012.892   |
 | Etotal =842.239    grad(E)=66.509     E(BOND)=262.223    E(ANGL)=374.730    |
 | E(IMPR)=112.793    E(VDW )=21.830     E(CDIH)=42.430     E(NOE )=28.233     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1605.496        E(kin)=788.489       temperature=983.360    |
 | Etotal =817.007    grad(E)=65.301     E(BOND)=271.092    E(ANGL)=373.007    |
 | E(IMPR)=91.032     E(VDW )=21.594     E(CDIH)=42.991     E(NOE )=17.291     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1622.614        E(kin)=764.222       temperature=953.095    |
 | Etotal =858.392    grad(E)=66.720     E(BOND)=299.074    E(ANGL)=356.075    |
 | E(IMPR)=98.627     E(VDW )=23.027     E(CDIH)=58.829     E(NOE )=22.759     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1634.834        E(kin)=842.068       temperature=1050.180   |
 | Etotal =792.766    grad(E)=67.021     E(BOND)=268.176    E(ANGL)=342.625    |
 | E(IMPR)=83.385     E(VDW )=25.897     E(CDIH)=47.523     E(NOE )=25.160     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1633.457        E(kin)=778.602       temperature=971.030    |
 | Etotal =854.854    grad(E)=67.217     E(BOND)=300.267    E(ANGL)=380.910    |
 | E(IMPR)=78.258     E(VDW )=27.093     E(CDIH)=52.244     E(NOE )=16.082     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1644.404        E(kin)=775.349       temperature=966.972    |
 | Etotal =869.055    grad(E)=69.373     E(BOND)=288.225    E(ANGL)=412.954    |
 | E(IMPR)=87.790     E(VDW )=32.674     E(CDIH)=33.237     E(NOE )=14.174     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1607.468        E(kin)=808.428       temperature=1008.227   |
 | Etotal =799.040    grad(E)=65.184     E(BOND)=255.974    E(ANGL)=371.194    |
 | E(IMPR)=84.601     E(VDW )=33.717     E(CDIH)=26.441     E(NOE )=27.112     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1606.439        E(kin)=860.115       temperature=1072.688   |
 | Etotal =746.324    grad(E)=63.265     E(BOND)=239.576    E(ANGL)=352.587    |
 | E(IMPR)=68.675     E(VDW )=34.139     E(CDIH)=29.249     E(NOE )=22.098     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1589.680        E(kin)=820.808       temperature=1023.667   |
 | Etotal =768.871    grad(E)=63.664     E(BOND)=279.541    E(ANGL)=334.161    |
 | E(IMPR)=66.342     E(VDW )=31.805     E(CDIH)=29.882     E(NOE )=27.142     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1627.118        E(kin)=804.267       temperature=1003.037   |
 | Etotal =822.852    grad(E)=64.531     E(BOND)=267.147    E(ANGL)=380.054    |
 | E(IMPR)=93.208     E(VDW )=29.506     E(CDIH)=32.212     E(NOE )=20.724     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1642.218        E(kin)=815.389       temperature=1016.908   |
 | Etotal =826.829    grad(E)=69.213     E(BOND)=296.624    E(ANGL)=352.210    |
 | E(IMPR)=100.181    E(VDW )=27.909     E(CDIH)=26.213     E(NOE )=23.693     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1643.615        E(kin)=803.185       temperature=1001.688   |
 | Etotal =840.430    grad(E)=66.901     E(BOND)=264.282    E(ANGL)=392.779    |
 | E(IMPR)=95.566     E(VDW )=26.983     E(CDIH)=40.374     E(NOE )=20.446     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1641.158        E(kin)=788.477       temperature=983.345    |
 | Etotal =852.681    grad(E)=66.719     E(BOND)=278.679    E(ANGL)=387.896    |
 | E(IMPR)=98.046     E(VDW )=26.752     E(CDIH)=43.792     E(NOE )=17.515     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1606.348        E(kin)=791.174       temperature=986.708    |
 | Etotal =815.174    grad(E)=67.674     E(BOND)=273.709    E(ANGL)=378.777    |
 | E(IMPR)=82.487     E(VDW )=26.726     E(CDIH)=38.136     E(NOE )=15.340     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1612.630        E(kin)=821.520       temperature=1024.554   |
 | Etotal =791.110    grad(E)=65.966     E(BOND)=256.665    E(ANGL)=378.919    |
 | E(IMPR)=79.832     E(VDW )=27.346     E(CDIH)=38.296     E(NOE )=10.052     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1600.429        E(kin)=782.912       temperature=976.405    |
 | Etotal =817.516    grad(E)=66.319     E(BOND)=255.209    E(ANGL)=399.831    |
 | E(IMPR)=82.766     E(VDW )=27.838     E(CDIH)=27.372     E(NOE )=24.501     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1613.069        E(kin)=784.574       temperature=978.477    |
 | Etotal =828.495    grad(E)=68.698     E(BOND)=289.391    E(ANGL)=371.319    |
 | E(IMPR)=78.591     E(VDW )=26.450     E(CDIH)=28.803     E(NOE )=33.941     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1628.959        E(kin)=757.434       temperature=944.630    |
 | Etotal =871.525    grad(E)=71.811     E(BOND)=307.213    E(ANGL)=386.339    |
 | E(IMPR)=91.378     E(VDW )=23.568     E(CDIH)=39.499     E(NOE )=23.528     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1611.020        E(kin)=814.567       temperature=1015.882   |
 | Etotal =796.454    grad(E)=64.703     E(BOND)=256.296    E(ANGL)=373.772    |
 | E(IMPR)=82.717     E(VDW )=23.491     E(CDIH)=44.155     E(NOE )=16.023     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1617.225        E(kin)=813.209       temperature=1014.190   |
 | Etotal =804.016    grad(E)=67.838     E(BOND)=259.835    E(ANGL)=381.256    |
 | E(IMPR)=86.422     E(VDW )=22.701     E(CDIH)=41.582     E(NOE )=12.220     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1584.994        E(kin)=827.044       temperature=1031.443   |
 | Etotal =757.950    grad(E)=66.038     E(BOND)=248.072    E(ANGL)=365.526    |
 | E(IMPR)=77.629     E(VDW )=20.458     E(CDIH)=39.593     E(NOE )=6.671      |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1596.916        E(kin)=761.578       temperature=949.798    |
 | Etotal =835.339    grad(E)=69.441     E(BOND)=284.311    E(ANGL)=393.600    |
 | E(IMPR)=77.767     E(VDW )=16.455     E(CDIH)=39.850     E(NOE )=23.355     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1592.267        E(kin)=797.087       temperature=994.083    |
 | Etotal =795.180    grad(E)=65.021     E(BOND)=262.370    E(ANGL)=363.021    |
 | E(IMPR)=93.710     E(VDW )=16.055     E(CDIH)=35.487     E(NOE )=24.536     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1597.976        E(kin)=815.348       temperature=1016.857   |
 | Etotal =782.628    grad(E)=65.024     E(BOND)=275.921    E(ANGL)=362.491    |
 | E(IMPR)=81.457     E(VDW )=15.197     E(CDIH)=26.098     E(NOE )=21.464     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1596.840        E(kin)=785.354       temperature=979.450    |
 | Etotal =811.486    grad(E)=68.181     E(BOND)=269.845    E(ANGL)=387.800    |
 | E(IMPR)=85.857     E(VDW )=16.148     E(CDIH)=29.639     E(NOE )=22.197     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1573.138        E(kin)=793.365       temperature=989.441    |
 | Etotal =779.773    grad(E)=67.141     E(BOND)=279.572    E(ANGL)=339.480    |
 | E(IMPR)=89.363     E(VDW )=17.679     E(CDIH)=38.258     E(NOE )=15.421     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1594.123        E(kin)=775.430       temperature=967.074    |
 | Etotal =818.693    grad(E)=69.994     E(BOND)=264.351    E(ANGL)=387.603    |
 | E(IMPR)=76.765     E(VDW )=20.637     E(CDIH)=51.860     E(NOE )=17.478     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1580.803        E(kin)=827.050       temperature=1031.450   |
 | Etotal =753.754    grad(E)=66.408     E(BOND)=255.155    E(ANGL)=352.331    |
 | E(IMPR)=73.605     E(VDW )=22.881     E(CDIH)=37.479     E(NOE )=12.303     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1603.268        E(kin)=829.486       temperature=1034.489   |
 | Etotal =773.782    grad(E)=67.360     E(BOND)=249.927    E(ANGL)=361.337    |
 | E(IMPR)=90.514     E(VDW )=23.926     E(CDIH)=36.576     E(NOE )=11.501     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1608.608        E(kin)=807.458       temperature=1007.017   |
 | Etotal =801.150    grad(E)=66.670     E(BOND)=262.060    E(ANGL)=360.518    |
 | E(IMPR)=83.438     E(VDW )=23.220     E(CDIH)=39.464     E(NOE )=32.450     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1620.679        E(kin)=804.124       temperature=1002.859   |
 | Etotal =816.555    grad(E)=67.434     E(BOND)=262.572    E(ANGL)=392.015    |
 | E(IMPR)=77.725     E(VDW )=22.322     E(CDIH)=34.717     E(NOE )=27.204     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1627.598        E(kin)=826.008       temperature=1030.152   |
 | Etotal =801.590    grad(E)=68.333     E(BOND)=259.928    E(ANGL)=352.763    |
 | E(IMPR)=105.746    E(VDW )=21.637     E(CDIH)=32.092     E(NOE )=29.424     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1644.543        E(kin)=827.165       temperature=1031.594   |
 | Etotal =817.378    grad(E)=68.512     E(BOND)=289.863    E(ANGL)=370.645    |
 | E(IMPR)=74.100     E(VDW )=21.702     E(CDIH)=40.374     E(NOE )=20.693     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1638.614        E(kin)=833.268       temperature=1039.206   |
 | Etotal =805.346    grad(E)=68.961     E(BOND)=272.724    E(ANGL)=378.580    |
 | E(IMPR)=55.559     E(VDW )=21.373     E(CDIH)=57.501     E(NOE )=19.609     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1605.705        E(kin)=797.378       temperature=994.446    |
 | Etotal =808.326    grad(E)=66.298     E(BOND)=285.854    E(ANGL)=364.209    |
 | E(IMPR)=71.509     E(VDW )=20.350     E(CDIH)=55.699     E(NOE )=10.705     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1594.888        E(kin)=819.328       temperature=1021.821   |
 | Etotal =775.560    grad(E)=65.945     E(BOND)=276.351    E(ANGL)=368.609    |
 | E(IMPR)=57.643     E(VDW )=19.728     E(CDIH)=40.295     E(NOE )=12.934     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1596.675        E(kin)=795.812       temperature=992.493    |
 | Etotal =800.863    grad(E)=65.397     E(BOND)=245.362    E(ANGL)=386.524    |
 | E(IMPR)=71.327     E(VDW )=20.915     E(CDIH)=48.039     E(NOE )=28.696     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1586.953        E(kin)=834.292       temperature=1040.483   |
 | Etotal =752.661    grad(E)=61.825     E(BOND)=247.520    E(ANGL)=371.164    |
 | E(IMPR)=64.797     E(VDW )=21.506     E(CDIH)=38.393     E(NOE )=9.280      |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1608.809        E(kin)=758.887       temperature=946.442    |
 | Etotal =849.922    grad(E)=72.279     E(BOND)=293.789    E(ANGL)=396.795    |
 | E(IMPR)=90.639     E(VDW )=21.245     E(CDIH)=36.800     E(NOE )=10.655     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1617.073        E(kin)=768.053       temperature=957.874    |
 | Etotal =849.020    grad(E)=71.132     E(BOND)=323.865    E(ANGL)=359.909    |
 | E(IMPR)=75.262     E(VDW )=20.694     E(CDIH)=50.506     E(NOE )=18.784     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1623.319        E(kin)=799.940       temperature=997.641    |
 | Etotal =823.380    grad(E)=66.064     E(BOND)=238.787    E(ANGL)=411.520    |
 | E(IMPR)=79.597     E(VDW )=20.596     E(CDIH)=53.242     E(NOE )=19.639     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1637.902        E(kin)=831.600       temperature=1037.126   |
 | Etotal =806.302    grad(E)=65.302     E(BOND)=263.873    E(ANGL)=388.874    |
 | E(IMPR)=74.090     E(VDW )=19.704     E(CDIH)=37.746     E(NOE )=22.014     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1634.996        E(kin)=811.313       temperature=1011.825   |
 | Etotal =823.682    grad(E)=68.343     E(BOND)=278.728    E(ANGL)=389.617    |
 | E(IMPR)=85.370     E(VDW )=18.515     E(CDIH)=27.708     E(NOE )=23.745     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1599.762        E(kin)=766.588       temperature=956.047    |
 | Etotal =833.174    grad(E)=69.675     E(BOND)=312.858    E(ANGL)=370.605    |
 | E(IMPR)=73.787     E(VDW )=18.170     E(CDIH)=24.341     E(NOE )=33.413     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1622.428        E(kin)=805.877       temperature=1005.045   |
 | Etotal =816.551    grad(E)=67.493     E(BOND)=268.338    E(ANGL)=397.737    |
 | E(IMPR)=79.628     E(VDW )=17.143     E(CDIH)=29.905     E(NOE )=23.799     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1605.933        E(kin)=771.020       temperature=961.574    |
 | Etotal =834.913    grad(E)=67.900     E(BOND)=297.410    E(ANGL)=388.630    |
 | E(IMPR)=82.678     E(VDW )=16.242     E(CDIH)=29.939     E(NOE )=20.013     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1618.346        E(kin)=814.696       temperature=1016.044   |
 | Etotal =803.650    grad(E)=66.864     E(BOND)=273.815    E(ANGL)=376.346    |
 | E(IMPR)=89.586     E(VDW )=16.318     E(CDIH)=31.984     E(NOE )=15.601     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1617.867        E(kin)=827.013       temperature=1031.405   |
 | Etotal =790.854    grad(E)=65.013     E(BOND)=306.242    E(ANGL)=324.846    |
 | E(IMPR)=78.643     E(VDW )=15.080     E(CDIH)=34.456     E(NOE )=31.586     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1611.826        E(kin)=783.780       temperature=977.487    |
 | Etotal =828.046    grad(E)=71.276     E(BOND)=282.843    E(ANGL)=385.452    |
 | E(IMPR)=91.317     E(VDW )=16.200     E(CDIH)=36.581     E(NOE )=15.654     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1595.964        E(kin)=804.569       temperature=1003.414   |
 | Etotal =791.395    grad(E)=69.856     E(BOND)=303.761    E(ANGL)=362.308    |
 | E(IMPR)=59.530     E(VDW )=17.495     E(CDIH)=31.010     E(NOE )=17.291     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1588.165        E(kin)=804.765       temperature=1003.658   |
 | Etotal =783.400    grad(E)=66.483     E(BOND)=249.669    E(ANGL)=387.027    |
 | E(IMPR)=80.080     E(VDW )=17.433     E(CDIH)=34.921     E(NOE )=14.271     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1603.808        E(kin)=815.136       temperature=1016.592   |
 | Etotal =788.672    grad(E)=64.254     E(BOND)=269.571    E(ANGL)=369.266    |
 | E(IMPR)=94.008     E(VDW )=19.113     E(CDIH)=24.162     E(NOE )=12.552     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1586.808        E(kin)=807.849       temperature=1007.505   |
 | Etotal =778.959    grad(E)=66.798     E(BOND)=266.925    E(ANGL)=363.890    |
 | E(IMPR)=86.551     E(VDW )=18.318     E(CDIH)=23.255     E(NOE )=20.020     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1618.493        E(kin)=810.167       temperature=1010.396   |
 | Etotal =808.326    grad(E)=65.885     E(BOND)=262.644    E(ANGL)=401.570    |
 | E(IMPR)=83.244     E(VDW )=18.364     E(CDIH)=24.303     E(NOE )=18.201     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1600.293        E(kin)=766.833       temperature=956.352    |
 | Etotal =833.460    grad(E)=70.612     E(BOND)=283.530    E(ANGL)=394.682    |
 | E(IMPR)=91.881     E(VDW )=18.242     E(CDIH)=25.518     E(NOE )=19.608     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1596.003        E(kin)=784.027       temperature=977.795    |
 | Etotal =811.976    grad(E)=69.882     E(BOND)=264.818    E(ANGL)=388.714    |
 | E(IMPR)=96.488     E(VDW )=17.764     E(CDIH)=28.283     E(NOE )=15.909     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1585.657        E(kin)=767.154       temperature=956.752    |
 | Etotal =818.503    grad(E)=66.776     E(BOND)=266.179    E(ANGL)=381.259    |
 | E(IMPR)=101.172    E(VDW )=19.033     E(CDIH)=36.253     E(NOE )=14.607     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1621.154        E(kin)=824.604       temperature=1028.401   |
 | Etotal =796.550    grad(E)=68.459     E(BOND)=299.540    E(ANGL)=339.076    |
 | E(IMPR)=87.673     E(VDW )=19.005     E(CDIH)=39.902     E(NOE )=11.354     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1577.143        E(kin)=831.995       temperature=1037.618   |
 | Etotal =745.148    grad(E)=67.248     E(BOND)=269.559    E(ANGL)=338.408    |
 | E(IMPR)=56.547     E(VDW )=19.974     E(CDIH)=42.274     E(NOE )=18.387     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1605.133        E(kin)=806.119       temperature=1005.347   |
 | Etotal =799.014    grad(E)=66.615     E(BOND)=254.498    E(ANGL)=395.572    |
 | E(IMPR)=77.214     E(VDW )=21.237     E(CDIH)=33.729     E(NOE )=16.764     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1603.760        E(kin)=795.022       temperature=991.508    |
 | Etotal =808.738    grad(E)=67.521     E(BOND)=268.096    E(ANGL)=397.732    |
 | E(IMPR)=63.369     E(VDW )=22.028     E(CDIH)=32.568     E(NOE )=24.945     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1612.920        E(kin)=816.098       temperature=1017.792   |
 | Etotal =796.822    grad(E)=68.948     E(BOND)=287.999    E(ANGL)=372.329    |
 | E(IMPR)=60.475     E(VDW )=23.726     E(CDIH)=31.666     E(NOE )=20.627     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1617.317        E(kin)=807.058       temperature=1006.518   |
 | Etotal =810.259    grad(E)=66.321     E(BOND)=278.357    E(ANGL)=379.514    |
 | E(IMPR)=71.205     E(VDW )=25.632     E(CDIH)=33.057     E(NOE )=22.494     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1629.966        E(kin)=766.878       temperature=956.408    |
 | Etotal =863.088    grad(E)=71.732     E(BOND)=289.061    E(ANGL)=418.708    |
 | E(IMPR)=84.632     E(VDW )=24.906     E(CDIH)=31.952     E(NOE )=13.828     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1593.257        E(kin)=824.496       temperature=1028.266   |
 | Etotal =768.761    grad(E)=66.018     E(BOND)=252.234    E(ANGL)=359.793    |
 | E(IMPR)=91.779     E(VDW )=22.483     E(CDIH)=32.337     E(NOE )=10.136     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1596.512        E(kin)=796.591       temperature=993.464    |
 | Etotal =799.921    grad(E)=66.750     E(BOND)=290.445    E(ANGL)=343.275    |
 | E(IMPR)=80.016     E(VDW )=18.193     E(CDIH)=40.404     E(NOE )=27.587     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1576.381        E(kin)=790.828       temperature=986.277    |
 | Etotal =785.553    grad(E)=69.037     E(BOND)=284.312    E(ANGL)=358.255    |
 | E(IMPR)=88.959     E(VDW )=15.934     E(CDIH)=27.237     E(NOE )=10.856     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1588.409        E(kin)=800.828       temperature=998.748    |
 | Etotal =787.581    grad(E)=67.432     E(BOND)=308.653    E(ANGL)=348.021    |
 | E(IMPR)=74.685     E(VDW )=16.244     E(CDIH)=27.951     E(NOE )=12.027     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1573.670        E(kin)=799.772       temperature=997.431    |
 | Etotal =773.898    grad(E)=69.211     E(BOND)=288.437    E(ANGL)=355.246    |
 | E(IMPR)=66.854     E(VDW )=16.015     E(CDIH)=30.070     E(NOE )=17.276     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1591.972        E(kin)=807.771       temperature=1007.408   |
 | Etotal =784.201    grad(E)=65.768     E(BOND)=262.529    E(ANGL)=376.939    |
 | E(IMPR)=81.104     E(VDW )=15.779     E(CDIH)=29.823     E(NOE )=18.027     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1600.085        E(kin)=812.477       temperature=1013.277   |
 | Etotal =787.608    grad(E)=68.879     E(BOND)=296.625    E(ANGL)=345.734    |
 | E(IMPR)=76.699     E(VDW )=15.404     E(CDIH)=27.647     E(NOE )=25.499     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1612.004        E(kin)=837.399       temperature=1044.358   |
 | Etotal =774.605    grad(E)=66.030     E(BOND)=266.867    E(ANGL)=338.084    |
 | E(IMPR)=96.015     E(VDW )=14.405     E(CDIH)=36.300     E(NOE )=22.935     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1636.604        E(kin)=776.050       temperature=967.847    |
 | Etotal =860.554    grad(E)=69.272     E(BOND)=265.358    E(ANGL)=410.492    |
 | E(IMPR)=103.815    E(VDW )=14.482     E(CDIH)=41.631     E(NOE )=24.775     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1599.842        E(kin)=778.630       temperature=971.064    |
 | Etotal =821.212    grad(E)=67.271     E(BOND)=294.301    E(ANGL)=372.447    |
 | E(IMPR)=70.111     E(VDW )=14.774     E(CDIH)=45.543     E(NOE )=24.038     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1620.783        E(kin)=779.607       temperature=972.282    |
 | Etotal =841.176    grad(E)=67.798     E(BOND)=277.242    E(ANGL)=423.997    |
 | E(IMPR)=60.630     E(VDW )=16.663     E(CDIH)=46.796     E(NOE )=15.849     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1630.808        E(kin)=813.134       temperature=1014.095   |
 | Etotal =817.675    grad(E)=66.506     E(BOND)=282.686    E(ANGL)=372.854    |
 | E(IMPR)=68.300     E(VDW )=17.315     E(CDIH)=52.775     E(NOE )=23.744     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1605.617        E(kin)=803.615       temperature=1002.224   |
 | Etotal =802.001    grad(E)=69.374     E(BOND)=262.154    E(ANGL)=379.932    |
 | E(IMPR)=79.287     E(VDW )=15.698     E(CDIH)=43.200     E(NOE )=21.730     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1627.179        E(kin)=799.404       temperature=996.972    |
 | Etotal =827.775    grad(E)=69.872     E(BOND)=282.710    E(ANGL)=374.550    |
 | E(IMPR)=85.435     E(VDW )=15.264     E(CDIH)=35.978     E(NOE )=33.838     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1622.348        E(kin)=779.860       temperature=972.598    |
 | Etotal =842.489    grad(E)=69.710     E(BOND)=265.404    E(ANGL)=419.631    |
 | E(IMPR)=89.094     E(VDW )=16.685     E(CDIH)=33.108     E(NOE )=18.567     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1592.540        E(kin)=828.952       temperature=1033.823   |
 | Etotal =763.588    grad(E)=64.606     E(BOND)=277.589    E(ANGL)=336.919    |
 | E(IMPR)=80.745     E(VDW )=17.168     E(CDIH)=42.055     E(NOE )=9.112      |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1602.959        E(kin)=843.553       temperature=1052.033   |
 | Etotal =759.406    grad(E)=66.298     E(BOND)=301.584    E(ANGL)=322.620    |
 | E(IMPR)=71.508     E(VDW )=16.701     E(CDIH)=41.133     E(NOE )=5.860      |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1615.314        E(kin)=856.419       temperature=1068.079   |
 | Etotal =758.895    grad(E)=65.694     E(BOND)=243.817    E(ANGL)=368.781    |
 | E(IMPR)=84.559     E(VDW )=16.257     E(CDIH)=33.526     E(NOE )=11.954     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1612.991        E(kin)=755.545       temperature=942.274    |
 | Etotal =857.447    grad(E)=70.883     E(BOND)=327.417    E(ANGL)=379.020    |
 | E(IMPR)=85.391     E(VDW )=16.281     E(CDIH)=33.878     E(NOE )=15.459     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1604.526        E(kin)=827.837       temperature=1032.433   |
 | Etotal =776.689    grad(E)=65.149     E(BOND)=256.254    E(ANGL)=350.441    |
 | E(IMPR)=77.053     E(VDW )=16.087     E(CDIH)=48.187     E(NOE )=28.666     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1591.516        E(kin)=808.448       temperature=1008.252   |
 | Etotal =783.068    grad(E)=66.049     E(BOND)=270.861    E(ANGL)=356.594    |
 | E(IMPR)=73.672     E(VDW )=16.984     E(CDIH)=43.776     E(NOE )=21.180     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1607.800        E(kin)=814.032       temperature=1015.216   |
 | Etotal =793.768    grad(E)=67.974     E(BOND)=277.654    E(ANGL)=363.111    |
 | E(IMPR)=83.400     E(VDW )=17.629     E(CDIH)=41.456     E(NOE )=10.518     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1613.362        E(kin)=786.464       temperature=980.835    |
 | Etotal =826.897    grad(E)=67.247     E(BOND)=254.905    E(ANGL)=400.976    |
 | E(IMPR)=93.514     E(VDW )=17.976     E(CDIH)=47.317     E(NOE )=12.210     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1617.577        E(kin)=777.989       temperature=970.265    |
 | Etotal =839.588    grad(E)=69.875     E(BOND)=325.190    E(ANGL)=347.587    |
 | E(IMPR)=89.280     E(VDW )=18.340     E(CDIH)=47.890     E(NOE )=11.300     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1655.046        E(kin)=820.921       temperature=1023.807   |
 | Etotal =834.125    grad(E)=66.994     E(BOND)=308.011    E(ANGL)=371.525    |
 | E(IMPR)=79.044     E(VDW )=18.198     E(CDIH)=44.791     E(NOE )=12.556     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1646.116        E(kin)=777.419       temperature=969.554    |
 | Etotal =868.697    grad(E)=70.068     E(BOND)=286.075    E(ANGL)=383.867    |
 | E(IMPR)=117.557    E(VDW )=17.362     E(CDIH)=44.518     E(NOE )=19.318     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1610.631        E(kin)=837.003       temperature=1043.864   |
 | Etotal =773.628    grad(E)=65.243     E(BOND)=256.695    E(ANGL)=363.698    |
 | E(IMPR)=67.174     E(VDW )=16.993     E(CDIH)=38.064     E(NOE )=31.003     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1635.854        E(kin)=784.326       temperature=978.168    |
 | Etotal =851.528    grad(E)=70.338     E(BOND)=297.141    E(ANGL)=381.256    |
 | E(IMPR)=80.794     E(VDW )=16.708     E(CDIH)=39.444     E(NOE )=36.185     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1635.041        E(kin)=830.286       temperature=1035.487   |
 | Etotal =804.755    grad(E)=67.809     E(BOND)=279.875    E(ANGL)=357.524    |
 | E(IMPR)=76.880     E(VDW )=16.666     E(CDIH)=49.335     E(NOE )=24.475     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1622.800        E(kin)=764.543       temperature=953.495    |
 | Etotal =858.257    grad(E)=69.774     E(BOND)=299.606    E(ANGL)=400.897    |
 | E(IMPR)=71.238     E(VDW )=15.674     E(CDIH)=46.476     E(NOE )=24.365     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1645.392        E(kin)=808.672       temperature=1008.531   |
 | Etotal =836.719    grad(E)=66.872     E(BOND)=281.150    E(ANGL)=391.099    |
 | E(IMPR)=78.676     E(VDW )=15.909     E(CDIH)=48.655     E(NOE )=21.231     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1614.432        E(kin)=825.153       temperature=1029.086   |
 | Etotal =789.279    grad(E)=67.381     E(BOND)=277.818    E(ANGL)=356.936    |
 | E(IMPR)=79.014     E(VDW )=16.499     E(CDIH)=41.774     E(NOE )=17.237     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1587.345        E(kin)=822.314       temperature=1025.545   |
 | Etotal =765.030    grad(E)=67.592     E(BOND)=266.815    E(ANGL)=367.816    |
 | E(IMPR)=56.359     E(VDW )=16.471     E(CDIH)=39.105     E(NOE )=18.465     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1575.843        E(kin)=778.805       temperature=971.282    |
 | Etotal =797.039    grad(E)=70.534     E(BOND)=310.767    E(ANGL)=339.681    |
 | E(IMPR)=74.174     E(VDW )=16.812     E(CDIH)=35.976     E(NOE )=19.627     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1620.560        E(kin)=809.410       temperature=1009.451   |
 | Etotal =811.150    grad(E)=70.715     E(BOND)=312.991    E(ANGL)=348.127    |
 | E(IMPR)=87.588     E(VDW )=15.479     E(CDIH)=30.923     E(NOE )=16.043     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1644.900        E(kin)=798.794       temperature=996.212    |
 | Etotal =846.105    grad(E)=69.875     E(BOND)=300.846    E(ANGL)=382.111    |
 | E(IMPR)=86.420     E(VDW )=15.856     E(CDIH)=37.059     E(NOE )=23.814     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1617.154        E(kin)=798.201       temperature=995.472    |
 | Etotal =818.954    grad(E)=68.038     E(BOND)=287.371    E(ANGL)=358.894    |
 | E(IMPR)=99.294     E(VDW )=15.392     E(CDIH)=36.926     E(NOE )=21.077     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1634.482        E(kin)=791.349       temperature=986.927    |
 | Etotal =843.132    grad(E)=71.081     E(BOND)=295.626    E(ANGL)=385.987    |
 | E(IMPR)=80.982     E(VDW )=16.705     E(CDIH)=40.624     E(NOE )=23.208     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1621.897        E(kin)=809.574       temperature=1009.655   |
 | Etotal =812.323    grad(E)=67.418     E(BOND)=284.322    E(ANGL)=382.031    |
 | E(IMPR)=79.499     E(VDW )=19.080     E(CDIH)=36.110     E(NOE )=11.281     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1614.237        E(kin)=795.678       temperature=992.326    |
 | Etotal =818.559    grad(E)=67.668     E(BOND)=293.948    E(ANGL)=377.072    |
 | E(IMPR)=73.919     E(VDW )=19.709     E(CDIH)=39.565     E(NOE )=14.346     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1649.383        E(kin)=768.334       temperature=958.224    |
 | Etotal =881.049    grad(E)=67.882     E(BOND)=307.272    E(ANGL)=395.882    |
 | E(IMPR)=89.092     E(VDW )=22.953     E(CDIH)=44.996     E(NOE )=20.854     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1630.317        E(kin)=804.423       temperature=1003.232   |
 | Etotal =825.894    grad(E)=67.503     E(BOND)=269.730    E(ANGL)=402.975    |
 | E(IMPR)=74.063     E(VDW )=24.489     E(CDIH)=37.740     E(NOE )=16.897     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1626.043        E(kin)=869.582       temperature=1084.495   |
 | Etotal =756.461    grad(E)=65.465     E(BOND)=236.421    E(ANGL)=355.864    |
 | E(IMPR)=81.517     E(VDW )=23.111     E(CDIH)=36.806     E(NOE )=22.743     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1602.108        E(kin)=753.385       temperature=939.580    |
 | Etotal =848.722    grad(E)=68.567     E(BOND)=300.865    E(ANGL)=370.654    |
 | E(IMPR)=98.627     E(VDW )=22.310     E(CDIH)=43.626     E(NOE )=12.640     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1620.672        E(kin)=801.017       temperature=998.984    |
 | Etotal =819.655    grad(E)=66.569     E(BOND)=280.650    E(ANGL)=380.579    |
 | E(IMPR)=76.912     E(VDW )=20.106     E(CDIH)=44.218     E(NOE )=17.190     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1628.610        E(kin)=760.908       temperature=948.962    |
 | Etotal =867.702    grad(E)=69.707     E(BOND)=313.365    E(ANGL)=383.550    |
 | E(IMPR)=82.256     E(VDW )=18.948     E(CDIH)=41.375     E(NOE )=28.208     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1644.233        E(kin)=750.790       temperature=936.344    |
 | Etotal =893.443    grad(E)=67.557     E(BOND)=265.450    E(ANGL)=447.241    |
 | E(IMPR)=84.561     E(VDW )=20.308     E(CDIH)=47.745     E(NOE )=28.138     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1627.242        E(kin)=769.224       temperature=959.334    |
 | Etotal =858.018    grad(E)=68.163     E(BOND)=322.174    E(ANGL)=383.950    |
 | E(IMPR)=69.329     E(VDW )=22.917     E(CDIH)=36.680     E(NOE )=22.968     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1633.130        E(kin)=850.136       temperature=1060.243   |
 | Etotal =782.994    grad(E)=65.063     E(BOND)=256.903    E(ANGL)=371.963    |
 | E(IMPR)=74.820     E(VDW )=24.811     E(CDIH)=39.791     E(NOE )=14.706     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1643.231        E(kin)=729.585       temperature=909.898    |
 | Etotal =913.645    grad(E)=71.819     E(BOND)=333.582    E(ANGL)=406.892    |
 | E(IMPR)=84.786     E(VDW )=25.508     E(CDIH)=42.804     E(NOE )=20.073     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1593.985        E(kin)=788.627       temperature=983.532    |
 | Etotal =805.358    grad(E)=67.891     E(BOND)=276.462    E(ANGL)=375.323    |
 | E(IMPR)=73.909     E(VDW )=23.975     E(CDIH)=29.884     E(NOE )=25.804     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1615.219        E(kin)=773.077       temperature=964.139    |
 | Etotal =842.142    grad(E)=68.547     E(BOND)=300.374    E(ANGL)=390.351    |
 | E(IMPR)=71.965     E(VDW )=22.433     E(CDIH)=31.063     E(NOE )=25.956     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1616.164        E(kin)=767.962       temperature=957.760    |
 | Etotal =848.202    grad(E)=66.008     E(BOND)=286.776    E(ANGL)=386.485    |
 | E(IMPR)=88.776     E(VDW )=23.981     E(CDIH)=35.204     E(NOE )=26.979     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1622.268        E(kin)=825.017       temperature=1028.915   |
 | Etotal =797.251    grad(E)=67.748     E(BOND)=291.949    E(ANGL)=344.244    |
 | E(IMPR)=83.697     E(VDW )=21.699     E(CDIH)=42.618     E(NOE )=13.044     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1639.360        E(kin)=807.466       temperature=1007.026   |
 | Etotal =831.895    grad(E)=64.763     E(BOND)=301.294    E(ANGL)=377.988    |
 | E(IMPR)=75.971     E(VDW )=22.834     E(CDIH)=40.397     E(NOE )=13.412     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1610.879        E(kin)=801.748       temperature=999.895    |
 | Etotal =809.131    grad(E)=65.797     E(BOND)=270.075    E(ANGL)=372.670    |
 | E(IMPR)=76.732     E(VDW )=23.273     E(CDIH)=41.526     E(NOE )=24.855     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1661.984        E(kin)=757.545       temperature=944.768    |
 | Etotal =904.439    grad(E)=69.200     E(BOND)=262.612    E(ANGL)=434.647    |
 | E(IMPR)=112.428    E(VDW )=24.995     E(CDIH)=48.239     E(NOE )=21.518     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1638.241        E(kin)=802.569       temperature=1000.920   |
 | Etotal =835.672    grad(E)=67.456     E(BOND)=267.884    E(ANGL)=395.327    |
 | E(IMPR)=96.202     E(VDW )=25.498     E(CDIH)=38.030     E(NOE )=12.731     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1606.603        E(kin)=810.575       temperature=1010.905   |
 | Etotal =796.027    grad(E)=67.043     E(BOND)=272.137    E(ANGL)=349.998    |
 | E(IMPR)=91.621     E(VDW )=23.389     E(CDIH)=36.396     E(NOE )=22.487     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1638.118        E(kin)=829.581       temperature=1034.608   |
 | Etotal =808.536    grad(E)=66.473     E(BOND)=296.009    E(ANGL)=355.533    |
 | E(IMPR)=77.511     E(VDW )=23.327     E(CDIH)=38.655     E(NOE )=17.501     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1636.539        E(kin)=779.949       temperature=972.710    |
 | Etotal =856.590    grad(E)=67.256     E(BOND)=274.026    E(ANGL)=417.116    |
 | E(IMPR)=80.990     E(VDW )=22.327     E(CDIH)=44.720     E(NOE )=17.411     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1618.709        E(kin)=788.281       temperature=983.101    |
 | Etotal =830.428    grad(E)=67.798     E(BOND)=273.432    E(ANGL)=390.001    |
 | E(IMPR)=90.037     E(VDW )=20.674     E(CDIH)=40.226     E(NOE )=16.058     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1616.623        E(kin)=808.249       temperature=1008.004   |
 | Etotal =808.374    grad(E)=67.885     E(BOND)=262.183    E(ANGL)=385.581    |
 | E(IMPR)=88.006     E(VDW )=20.679     E(CDIH)=35.076     E(NOE )=16.848     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1655.215        E(kin)=818.906       temperature=1021.295   |
 | Etotal =836.308    grad(E)=65.197     E(BOND)=272.520    E(ANGL)=382.787    |
 | E(IMPR)=107.368    E(VDW )=21.984     E(CDIH)=35.027     E(NOE )=16.622     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1649.045        E(kin)=799.757       temperature=997.413    |
 | Etotal =849.288    grad(E)=64.274     E(BOND)=286.622    E(ANGL)=399.743    |
 | E(IMPR)=85.144     E(VDW )=21.122     E(CDIH)=46.334     E(NOE )=10.322     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1632.462        E(kin)=772.375       temperature=963.263    |
 | Etotal =860.087    grad(E)=67.105     E(BOND)=277.347    E(ANGL)=408.088    |
 | E(IMPR)=88.931     E(VDW )=22.321     E(CDIH)=35.473     E(NOE )=27.927     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1597.217        E(kin)=795.297       temperature=991.850    |
 | Etotal =801.920    grad(E)=64.236     E(BOND)=255.638    E(ANGL)=382.951    |
 | E(IMPR)=89.432     E(VDW )=22.839     E(CDIH)=35.820     E(NOE )=15.239     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1620.109        E(kin)=813.833       temperature=1014.967   |
 | Etotal =806.276    grad(E)=64.866     E(BOND)=260.823    E(ANGL)=413.772    |
 | E(IMPR)=63.936     E(VDW )=25.384     E(CDIH)=34.636     E(NOE )=7.725      |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1635.998        E(kin)=731.413       temperature=912.178    |
 | Etotal =904.585    grad(E)=70.114     E(BOND)=266.704    E(ANGL)=443.962    |
 | E(IMPR)=103.424    E(VDW )=25.235     E(CDIH)=45.806     E(NOE )=19.454     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1626.135        E(kin)=831.628       temperature=1037.161   |
 | Etotal =794.507    grad(E)=65.263     E(BOND)=268.887    E(ANGL)=348.078    |
 | E(IMPR)=89.859     E(VDW )=23.995     E(CDIH)=50.898     E(NOE )=12.790     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1649.783        E(kin)=772.619       temperature=963.567    |
 | Etotal =877.165    grad(E)=67.481     E(BOND)=278.438    E(ANGL)=405.391    |
 | E(IMPR)=101.278    E(VDW )=25.905     E(CDIH)=53.703     E(NOE )=12.450     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1656.021        E(kin)=809.275       temperature=1009.284   |
 | Etotal =846.746    grad(E)=67.973     E(BOND)=292.292    E(ANGL)=377.892    |
 | E(IMPR)=81.341     E(VDW )=24.604     E(CDIH)=51.841     E(NOE )=18.775     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1644.479        E(kin)=828.389       temperature=1033.121   |
 | Etotal =816.090    grad(E)=64.599     E(BOND)=252.627    E(ANGL)=388.184    |
 | E(IMPR)=86.107     E(VDW )=23.518     E(CDIH)=52.666     E(NOE )=12.986     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1638.331        E(kin)=771.565       temperature=962.253    |
 | Etotal =866.767    grad(E)=67.140     E(BOND)=283.303    E(ANGL)=392.700    |
 | E(IMPR)=105.898    E(VDW )=23.543     E(CDIH)=41.792     E(NOE )=19.530     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1637.910        E(kin)=833.115       temperature=1039.015   |
 | Etotal =804.795    grad(E)=65.595     E(BOND)=259.319    E(ANGL)=364.820    |
 | E(IMPR)=92.870     E(VDW )=21.777     E(CDIH)=46.158     E(NOE )=19.851     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1624.000        E(kin)=765.245       temperature=954.371    |
 | Etotal =858.755    grad(E)=66.219     E(BOND)=281.461    E(ANGL)=400.484    |
 | E(IMPR)=96.726     E(VDW )=19.179     E(CDIH)=49.318     E(NOE )=11.588     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1609.468        E(kin)=796.786       temperature=993.707    |
 | Etotal =812.682    grad(E)=64.288     E(BOND)=267.433    E(ANGL)=380.740    |
 | E(IMPR)=90.569     E(VDW )=19.443     E(CDIH)=39.855     E(NOE )=14.641     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1623.350        E(kin)=745.121       temperature=929.273    |
 | Etotal =878.229    grad(E)=67.928     E(BOND)=299.507    E(ANGL)=410.528    |
 | E(IMPR)=84.967     E(VDW )=19.292     E(CDIH)=43.978     E(NOE )=19.957     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1621.504        E(kin)=826.512       temperature=1030.780   |
 | Etotal =794.992    grad(E)=65.071     E(BOND)=264.102    E(ANGL)=365.719    |
 | E(IMPR)=73.167     E(VDW )=21.204     E(CDIH)=48.415     E(NOE )=22.386     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1649.587        E(kin)=793.450       temperature=989.547    |
 | Etotal =856.137    grad(E)=67.511     E(BOND)=275.351    E(ANGL)=432.387    |
 | E(IMPR)=78.967     E(VDW )=21.046     E(CDIH)=37.184     E(NOE )=11.202     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1630.506        E(kin)=782.440       temperature=975.816    |
 | Etotal =848.066    grad(E)=66.970     E(BOND)=244.983    E(ANGL)=444.988    |
 | E(IMPR)=88.545     E(VDW )=22.072     E(CDIH)=32.990     E(NOE )=14.489     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1632.581        E(kin)=782.291       temperature=975.630    |
 | Etotal =850.290    grad(E)=68.320     E(BOND)=296.705    E(ANGL)=404.689    |
 | E(IMPR)=76.659     E(VDW )=23.570     E(CDIH)=36.236     E(NOE )=12.432     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1624.562        E(kin)=790.080       temperature=985.344    |
 | Etotal =834.482    grad(E)=67.121     E(BOND)=254.808    E(ANGL)=398.044    |
 | E(IMPR)=99.099     E(VDW )=25.267     E(CDIH)=36.781     E(NOE )=20.482     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1614.793        E(kin)=819.858       temperature=1022.482   |
 | Etotal =794.935    grad(E)=63.992     E(BOND)=258.526    E(ANGL)=356.462    |
 | E(IMPR)=94.675     E(VDW )=26.227     E(CDIH)=40.939     E(NOE )=18.106     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1613.912        E(kin)=801.355       temperature=999.406    |
 | Etotal =812.557    grad(E)=66.853     E(BOND)=281.996    E(ANGL)=373.926    |
 | E(IMPR)=76.408     E(VDW )=25.868     E(CDIH)=38.410     E(NOE )=15.949     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1621.918        E(kin)=806.355       temperature=1005.641   |
 | Etotal =815.563    grad(E)=65.681     E(BOND)=264.992    E(ANGL)=398.884    |
 | E(IMPR)=64.496     E(VDW )=25.133     E(CDIH)=53.124     E(NOE )=8.934      |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1646.966        E(kin)=797.895       temperature=995.091    |
 | Etotal =849.071    grad(E)=65.677     E(BOND)=259.703    E(ANGL)=400.110    |
 | E(IMPR)=97.842     E(VDW )=23.287     E(CDIH)=53.215     E(NOE )=14.914     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1652.909        E(kin)=791.085       temperature=986.597    |
 | Etotal =861.824    grad(E)=68.305     E(BOND)=297.847    E(ANGL)=406.705    |
 | E(IMPR)=74.560     E(VDW )=23.330     E(CDIH)=48.404     E(NOE )=10.977     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1611.930        E(kin)=818.241       temperature=1020.465   |
 | Etotal =793.689    grad(E)=66.625     E(BOND)=265.593    E(ANGL)=370.648    |
 | E(IMPR)=72.754     E(VDW )=23.792     E(CDIH)=36.231     E(NOE )=24.671     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1632.368        E(kin)=756.776       temperature=943.810    |
 | Etotal =875.591    grad(E)=69.087     E(BOND)=294.282    E(ANGL)=391.552    |
 | E(IMPR)=107.575    E(VDW )=25.204     E(CDIH)=30.456     E(NOE )=26.522     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1628.571        E(kin)=786.461       temperature=980.830    |
 | Etotal =842.110    grad(E)=68.350     E(BOND)=300.747    E(ANGL)=373.748    |
 | E(IMPR)=72.928     E(VDW )=25.867     E(CDIH)=44.105     E(NOE )=24.715     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1614.057        E(kin)=811.953       temperature=1012.623   |
 | Etotal =802.104    grad(E)=64.819     E(BOND)=268.477    E(ANGL)=378.908    |
 | E(IMPR)=73.899     E(VDW )=26.481     E(CDIH)=37.631     E(NOE )=16.708     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3006.752        E(kin)=775.163       temperature=966.740    |
 | Etotal =2231.589   grad(E)=158.664    E(BOND)=245.535    E(ANGL)=1019.233   |
 | E(IMPR)=875.571    E(VDW )=25.724     E(CDIH)=39.837     E(NOE )=25.687     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1835.665        E(kin)=905.805       temperature=1129.670   |
 | Etotal =929.860    grad(E)=101.269    E(BOND)=287.635    E(ANGL)=397.860    |
 | E(IMPR)=150.345    E(VDW )=23.965     E(CDIH)=45.185     E(NOE )=24.869     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1765.773        E(kin)=860.214       temperature=1072.812   |
 | Etotal =905.559    grad(E)=96.597     E(BOND)=281.690    E(ANGL)=389.840    |
 | E(IMPR)=146.582    E(VDW )=23.740     E(CDIH)=41.884     E(NOE )=21.822     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1736.589        E(kin)=844.494       temperature=1053.206   |
 | Etotal =892.095    grad(E)=93.797     E(BOND)=282.851    E(ANGL)=371.756    |
 | E(IMPR)=159.990    E(VDW )=22.822     E(CDIH)=35.319     E(NOE )=19.357     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1738.482        E(kin)=809.077       temperature=1009.036   |
 | Etotal =929.405    grad(E)=96.607     E(BOND)=302.408    E(ANGL)=440.795    |
 | E(IMPR)=104.908    E(VDW )=22.309     E(CDIH)=37.899     E(NOE )=21.086     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1744.226        E(kin)=811.623       temperature=1012.212   |
 | Etotal =932.603    grad(E)=99.753     E(BOND)=275.827    E(ANGL)=433.157    |
 | E(IMPR)=142.441    E(VDW )=21.927     E(CDIH)=35.326     E(NOE )=23.925     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1727.000        E(kin)=779.790       temperature=972.511    |
 | Etotal =947.209    grad(E)=102.949    E(BOND)=332.038    E(ANGL)=429.633    |
 | E(IMPR)=114.885    E(VDW )=20.086     E(CDIH)=34.721     E(NOE )=15.846     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1719.703        E(kin)=816.393       temperature=1018.160   |
 | Etotal =903.310    grad(E)=98.064     E(BOND)=287.816    E(ANGL)=399.983    |
 | E(IMPR)=144.870    E(VDW )=19.392     E(CDIH)=34.807     E(NOE )=16.443     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1710.311        E(kin)=836.067       temperature=1042.697   |
 | Etotal =874.244    grad(E)=93.810     E(BOND)=271.556    E(ANGL)=404.681    |
 | E(IMPR)=122.864    E(VDW )=17.912     E(CDIH)=33.213     E(NOE )=24.019     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1737.641        E(kin)=779.843       temperature=972.577    |
 | Etotal =957.798    grad(E)=98.855     E(BOND)=316.107    E(ANGL)=438.870    |
 | E(IMPR)=136.364    E(VDW )=18.262     E(CDIH)=33.016     E(NOE )=15.180     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1719.026        E(kin)=770.638       temperature=961.097    |
 | Etotal =948.388    grad(E)=100.176    E(BOND)=292.994    E(ANGL)=451.008    |
 | E(IMPR)=124.498    E(VDW )=18.402     E(CDIH)=42.251     E(NOE )=19.235     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1738.137        E(kin)=866.874       temperature=1081.117   |
 | Etotal =871.263    grad(E)=98.749     E(BOND)=318.824    E(ANGL)=357.385    |
 | E(IMPR)=119.598    E(VDW )=17.947     E(CDIH)=37.771     E(NOE )=19.738     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1713.269        E(kin)=782.732       temperature=976.180    |
 | Etotal =930.537    grad(E)=96.745     E(BOND)=263.534    E(ANGL)=457.981    |
 | E(IMPR)=144.739    E(VDW )=17.860     E(CDIH)=32.213     E(NOE )=14.209     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1724.717        E(kin)=841.742       temperature=1049.774   |
 | Etotal =882.975    grad(E)=94.436     E(BOND)=263.557    E(ANGL)=415.048    |
 | E(IMPR)=126.322    E(VDW )=16.257     E(CDIH)=36.750     E(NOE )=25.041     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1720.509        E(kin)=850.835       temperature=1061.114   |
 | Etotal =869.674    grad(E)=93.544     E(BOND)=308.349    E(ANGL)=381.709    |
 | E(IMPR)=99.785     E(VDW )=16.234     E(CDIH)=39.691     E(NOE )=23.905     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1701.577        E(kin)=788.834       temperature=983.791    |
 | Etotal =912.742    grad(E)=95.781     E(BOND)=325.411    E(ANGL)=396.316    |
 | E(IMPR)=122.851    E(VDW )=15.914     E(CDIH)=28.924     E(NOE )=23.326     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1697.806        E(kin)=828.329       temperature=1033.046   |
 | Etotal =869.477    grad(E)=95.735     E(BOND)=287.891    E(ANGL)=397.473    |
 | E(IMPR)=117.637    E(VDW )=15.983     E(CDIH)=30.107     E(NOE )=20.386     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1682.472        E(kin)=804.810       temperature=1003.714   |
 | Etotal =877.662    grad(E)=94.774     E(BOND)=305.056    E(ANGL)=390.905    |
 | E(IMPR)=126.106    E(VDW )=15.487     E(CDIH)=25.843     E(NOE )=14.265     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1665.432        E(kin)=752.617       temperature=938.622    |
 | Etotal =912.815    grad(E)=96.442     E(BOND)=335.115    E(ANGL)=402.376    |
 | E(IMPR)=115.462    E(VDW )=15.118     E(CDIH)=30.315     E(NOE )=14.428     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1726.686        E(kin)=803.168       temperature=1001.667   |
 | Etotal =923.518    grad(E)=102.853    E(BOND)=289.659    E(ANGL)=447.730    |
 | E(IMPR)=115.061    E(VDW )=15.867     E(CDIH)=36.794     E(NOE )=18.407     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1713.345        E(kin)=785.272       temperature=979.348    |
 | Etotal =928.073    grad(E)=103.781    E(BOND)=307.614    E(ANGL)=416.547    |
 | E(IMPR)=134.047    E(VDW )=16.043     E(CDIH)=31.543     E(NOE )=22.280     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1706.736        E(kin)=783.214       temperature=976.781    |
 | Etotal =923.522    grad(E)=98.090     E(BOND)=291.447    E(ANGL)=456.902    |
 | E(IMPR)=109.533    E(VDW )=16.409     E(CDIH)=26.703     E(NOE )=22.528     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1704.254        E(kin)=832.878       temperature=1038.720   |
 | Etotal =871.376    grad(E)=93.289     E(BOND)=313.808    E(ANGL)=397.187    |
 | E(IMPR)=99.818     E(VDW )=15.149     E(CDIH)=26.252     E(NOE )=19.162     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1684.607        E(kin)=799.648       temperature=997.277    |
 | Etotal =884.959    grad(E)=94.057     E(BOND)=306.057    E(ANGL)=396.022    |
 | E(IMPR)=108.371    E(VDW )=14.986     E(CDIH)=30.388     E(NOE )=29.135     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1704.587        E(kin)=808.105       temperature=1007.824   |
 | Etotal =896.482    grad(E)=98.018     E(BOND)=321.471    E(ANGL)=398.797    |
 | E(IMPR)=107.899    E(VDW )=15.274     E(CDIH)=31.737     E(NOE )=21.304     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1698.120        E(kin)=722.238       temperature=900.735    |
 | Etotal =975.882    grad(E)=100.326    E(BOND)=322.530    E(ANGL)=460.966    |
 | E(IMPR)=128.105    E(VDW )=15.686     E(CDIH)=36.103     E(NOE )=12.493     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1715.850        E(kin)=768.725       temperature=958.711    |
 | Etotal =947.125    grad(E)=104.231    E(BOND)=326.758    E(ANGL)=437.167    |
 | E(IMPR)=117.936    E(VDW )=15.652     E(CDIH)=34.709     E(NOE )=14.904     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1692.550        E(kin)=766.874       temperature=956.403    |
 | Etotal =925.676    grad(E)=96.953     E(BOND)=325.606    E(ANGL)=433.214    |
 | E(IMPR)=95.854     E(VDW )=14.739     E(CDIH)=33.459     E(NOE )=22.804     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1703.666        E(kin)=816.786       temperature=1018.650   |
 | Etotal =886.880    grad(E)=96.733     E(BOND)=280.167    E(ANGL)=422.074    |
 | E(IMPR)=119.691    E(VDW )=14.715     E(CDIH)=28.307     E(NOE )=21.926     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1688.058        E(kin)=743.111       temperature=926.767    |
 | Etotal =944.947    grad(E)=99.944     E(BOND)=300.404    E(ANGL)=474.900    |
 | E(IMPR)=112.645    E(VDW )=14.730     E(CDIH)=25.338     E(NOE )=16.931     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1709.151        E(kin)=774.723       temperature=966.192    |
 | Etotal =934.428    grad(E)=102.755    E(BOND)=309.684    E(ANGL)=422.297    |
 | E(IMPR)=143.764    E(VDW )=14.097     E(CDIH)=21.664     E(NOE )=22.922     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1686.123        E(kin)=824.946       temperature=1028.827   |
 | Etotal =861.178    grad(E)=96.899     E(BOND)=294.665    E(ANGL)=374.128    |
 | E(IMPR)=127.583    E(VDW )=13.396     E(CDIH)=23.576     E(NOE )=27.829     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1694.201        E(kin)=846.835       temperature=1056.126   |
 | Etotal =847.367    grad(E)=97.126     E(BOND)=274.128    E(ANGL)=408.343    |
 | E(IMPR)=102.119    E(VDW )=13.762     E(CDIH)=25.544     E(NOE )=23.471     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1693.253        E(kin)=773.991       temperature=965.278    |
 | Etotal =919.262    grad(E)=98.331     E(BOND)=316.525    E(ANGL)=429.660    |
 | E(IMPR)=115.354    E(VDW )=13.996     E(CDIH)=27.645     E(NOE )=16.081     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1695.472        E(kin)=814.937       temperature=1016.345   |
 | Etotal =880.534    grad(E)=99.040     E(BOND)=302.193    E(ANGL)=426.822    |
 | E(IMPR)=87.304     E(VDW )=13.951     E(CDIH)=27.524     E(NOE )=22.740     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1688.286        E(kin)=815.131       temperature=1016.586   |
 | Etotal =873.155    grad(E)=96.195     E(BOND)=300.635    E(ANGL)=395.626    |
 | E(IMPR)=117.060    E(VDW )=13.972     E(CDIH)=30.596     E(NOE )=15.264     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1657.036        E(kin)=806.880       temperature=1006.296   |
 | Etotal =850.156    grad(E)=95.416     E(BOND)=333.258    E(ANGL)=370.624    |
 | E(IMPR)=94.134     E(VDW )=13.718     E(CDIH)=26.261     E(NOE )=12.161     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1705.294        E(kin)=734.173       temperature=915.620    |
 | Etotal =971.121    grad(E)=102.231    E(BOND)=313.077    E(ANGL)=434.097    |
 | E(IMPR)=160.324    E(VDW )=13.603     E(CDIH)=29.175     E(NOE )=20.847     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1708.324        E(kin)=793.280       temperature=989.335    |
 | Etotal =915.045    grad(E)=101.033    E(BOND)=342.124    E(ANGL)=384.721    |
 | E(IMPR)=125.695    E(VDW )=14.415     E(CDIH)=33.472     E(NOE )=14.617     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1688.276        E(kin)=770.062       temperature=960.379    |
 | Etotal =918.214    grad(E)=98.646     E(BOND)=304.978    E(ANGL)=412.305    |
 | E(IMPR)=135.100    E(VDW )=15.046     E(CDIH)=35.007     E(NOE )=15.778     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1693.663        E(kin)=824.202       temperature=1027.899   |
 | Etotal =869.461    grad(E)=95.699     E(BOND)=285.139    E(ANGL)=419.820    |
 | E(IMPR)=89.460     E(VDW )=14.640     E(CDIH)=37.338     E(NOE )=23.064     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1727.150        E(kin)=743.353       temperature=927.069    |
 | Etotal =983.797    grad(E)=105.572    E(BOND)=321.072    E(ANGL)=465.134    |
 | E(IMPR)=125.612    E(VDW )=14.053     E(CDIH)=39.321     E(NOE )=18.605     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1701.649        E(kin)=807.501       temperature=1007.070   |
 | Etotal =894.148    grad(E)=99.337     E(BOND)=325.544    E(ANGL)=383.490    |
 | E(IMPR)=110.657    E(VDW )=15.698     E(CDIH)=39.298     E(NOE )=19.462     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1699.213        E(kin)=797.090       temperature=994.086    |
 | Etotal =902.123    grad(E)=97.297     E(BOND)=301.096    E(ANGL)=417.628    |
 | E(IMPR)=114.365    E(VDW )=16.120     E(CDIH)=33.077     E(NOE )=19.837     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1695.787        E(kin)=833.971       temperature=1040.082   |
 | Etotal =861.816    grad(E)=98.579     E(BOND)=318.733    E(ANGL)=378.307    |
 | E(IMPR)=100.099    E(VDW )=15.437     E(CDIH)=31.146     E(NOE )=18.094     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1676.388        E(kin)=753.442       temperature=939.651    |
 | Etotal =922.945    grad(E)=99.777     E(BOND)=307.814    E(ANGL)=448.670    |
 | E(IMPR)=107.333    E(VDW )=13.274     E(CDIH)=23.610     E(NOE )=22.245     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1678.491        E(kin)=827.515       temperature=1032.031   |
 | Etotal =850.977    grad(E)=96.686     E(BOND)=257.129    E(ANGL)=410.458    |
 | E(IMPR)=127.099    E(VDW )=12.698     E(CDIH)=22.870     E(NOE )=20.723     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1700.308        E(kin)=815.972       temperature=1017.636   |
 | Etotal =884.335    grad(E)=97.357     E(BOND)=301.157    E(ANGL)=401.505    |
 | E(IMPR)=125.010    E(VDW )=13.790     E(CDIH)=25.819     E(NOE )=17.055     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1687.453        E(kin)=787.516       temperature=982.147    |
 | Etotal =899.937    grad(E)=101.193    E(BOND)=300.290    E(ANGL)=386.589    |
 | E(IMPR)=140.754    E(VDW )=15.104     E(CDIH)=30.517     E(NOE )=26.683     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1699.896        E(kin)=815.147       temperature=1016.606   |
 | Etotal =884.749    grad(E)=97.236     E(BOND)=325.953    E(ANGL)=379.308    |
 | E(IMPR)=101.121    E(VDW )=15.722     E(CDIH)=42.588     E(NOE )=20.057     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1702.101        E(kin)=831.472       temperature=1036.966   |
 | Etotal =870.630    grad(E)=100.204    E(BOND)=263.837    E(ANGL)=376.403    |
 | E(IMPR)=159.551    E(VDW )=14.706     E(CDIH)=34.130     E(NOE )=22.002     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1701.966        E(kin)=791.154       temperature=986.684    |
 | Etotal =910.812    grad(E)=100.695    E(BOND)=282.612    E(ANGL)=427.772    |
 | E(IMPR)=126.394    E(VDW )=15.596     E(CDIH)=34.549     E(NOE )=23.888     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1725.451        E(kin)=781.042       temperature=974.073    |
 | Etotal =944.409    grad(E)=102.330    E(BOND)=328.806    E(ANGL)=406.361    |
 | E(IMPR)=136.081    E(VDW )=16.034     E(CDIH)=34.328     E(NOE )=22.798     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1698.452        E(kin)=804.172       temperature=1002.919   |
 | Etotal =894.281    grad(E)=97.392     E(BOND)=297.023    E(ANGL)=383.638    |
 | E(IMPR)=134.091    E(VDW )=15.582     E(CDIH)=36.349     E(NOE )=27.598     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1718.112        E(kin)=785.940       temperature=980.180    |
 | Etotal =932.172    grad(E)=98.753     E(BOND)=345.871    E(ANGL)=404.439    |
 | E(IMPR)=103.635    E(VDW )=15.422     E(CDIH)=41.607     E(NOE )=21.197     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1705.883        E(kin)=777.116       temperature=969.176    |
 | Etotal =928.767    grad(E)=100.572    E(BOND)=320.429    E(ANGL)=429.341    |
 | E(IMPR)=109.277    E(VDW )=15.019     E(CDIH)=38.701     E(NOE )=16.001     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1712.093        E(kin)=793.076       temperature=989.081    |
 | Etotal =919.016    grad(E)=101.257    E(BOND)=309.734    E(ANGL)=419.072    |
 | E(IMPR)=123.351    E(VDW )=14.457     E(CDIH)=30.604     E(NOE )=21.798     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1690.086        E(kin)=845.389       temperature=1054.322   |
 | Etotal =844.698    grad(E)=94.004     E(BOND)=322.182    E(ANGL)=362.412    |
 | E(IMPR)=91.073     E(VDW )=14.427     E(CDIH)=29.994     E(NOE )=24.609     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1717.927        E(kin)=840.025       temperature=1047.633   |
 | Etotal =877.902    grad(E)=96.705     E(BOND)=266.169    E(ANGL)=422.460    |
 | E(IMPR)=123.950    E(VDW )=15.516     E(CDIH)=29.053     E(NOE )=20.754     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1693.496        E(kin)=754.893       temperature=941.460    |
 | Etotal =938.604    grad(E)=101.392    E(BOND)=309.357    E(ANGL)=442.322    |
 | E(IMPR)=130.768    E(VDW )=17.568     E(CDIH)=21.958     E(NOE )=16.631     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1704.792        E(kin)=799.867       temperature=997.550    |
 | Etotal =904.924    grad(E)=99.575     E(BOND)=292.983    E(ANGL)=432.743    |
 | E(IMPR)=117.061    E(VDW )=18.661     E(CDIH)=29.126     E(NOE )=14.350     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1720.518        E(kin)=842.663       temperature=1050.923   |
 | Etotal =877.855    grad(E)=101.811    E(BOND)=314.495    E(ANGL)=391.351    |
 | E(IMPR)=110.707    E(VDW )=17.814     E(CDIH)=33.347     E(NOE )=10.141     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1696.015        E(kin)=808.832       temperature=1008.731   |
 | Etotal =887.183    grad(E)=97.181     E(BOND)=316.303    E(ANGL)=376.847    |
 | E(IMPR)=128.604    E(VDW )=16.777     E(CDIH)=33.573     E(NOE )=15.079     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1732.054        E(kin)=811.993       temperature=1012.673   |
 | Etotal =920.061    grad(E)=98.048     E(BOND)=323.519    E(ANGL)=421.231    |
 | E(IMPR)=102.243    E(VDW )=16.625     E(CDIH)=35.732     E(NOE )=20.711     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1702.128        E(kin)=836.419       temperature=1043.136   |
 | Etotal =865.709    grad(E)=92.027     E(BOND)=314.045    E(ANGL)=380.133    |
 | E(IMPR)=105.769    E(VDW )=15.433     E(CDIH)=32.637     E(NOE )=17.692     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1716.325        E(kin)=783.455       temperature=977.081    |
 | Etotal =932.870    grad(E)=102.428    E(BOND)=294.600    E(ANGL)=453.884    |
 | E(IMPR)=113.487    E(VDW )=14.561     E(CDIH)=31.203     E(NOE )=25.137     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1710.397        E(kin)=749.062       temperature=934.189    |
 | Etotal =961.335    grad(E)=101.355    E(BOND)=321.800    E(ANGL)=455.564    |
 | E(IMPR)=119.417    E(VDW )=14.534     E(CDIH)=33.790     E(NOE )=16.231     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1716.658        E(kin)=830.434       temperature=1035.672   |
 | Etotal =886.224    grad(E)=93.865     E(BOND)=276.132    E(ANGL)=432.814    |
 | E(IMPR)=104.514    E(VDW )=14.262     E(CDIH)=39.264     E(NOE )=19.237     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1706.861        E(kin)=803.032       temperature=1001.498   |
 | Etotal =903.828    grad(E)=99.983     E(BOND)=306.489    E(ANGL)=415.434    |
 | E(IMPR)=117.489    E(VDW )=13.970     E(CDIH)=31.100     E(NOE )=19.347     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1724.650        E(kin)=788.151       temperature=982.939    |
 | Etotal =936.499    grad(E)=102.977    E(BOND)=325.928    E(ANGL)=450.243    |
 | E(IMPR)=100.948    E(VDW )=11.900     E(CDIH)=28.516     E(NOE )=18.964     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1700.722        E(kin)=842.664       temperature=1050.924   |
 | Etotal =858.058    grad(E)=95.650     E(BOND)=287.095    E(ANGL)=408.694    |
 | E(IMPR)=98.714     E(VDW )=12.199     E(CDIH)=28.535     E(NOE )=22.822     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1711.846        E(kin)=798.167       temperature=995.429    |
 | Etotal =913.679    grad(E)=95.209     E(BOND)=303.717    E(ANGL)=437.333    |
 | E(IMPR)=102.049    E(VDW )=12.816     E(CDIH)=30.087     E(NOE )=27.678     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1697.623        E(kin)=816.501       temperature=1018.295   |
 | Etotal =881.122    grad(E)=96.214     E(BOND)=278.070    E(ANGL)=438.015    |
 | E(IMPR)=111.981    E(VDW )=14.541     E(CDIH)=29.743     E(NOE )=8.773      |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1702.745        E(kin)=790.463       temperature=985.822    |
 | Etotal =912.282    grad(E)=99.211     E(BOND)=327.427    E(ANGL)=419.178    |
 | E(IMPR)=102.087    E(VDW )=13.980     E(CDIH)=33.276     E(NOE )=16.334     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1722.942        E(kin)=772.570       temperature=963.506    |
 | Etotal =950.373    grad(E)=105.436    E(BOND)=310.175    E(ANGL)=443.154    |
 | E(IMPR)=133.597    E(VDW )=13.113     E(CDIH)=36.425     E(NOE )=13.910     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1709.998        E(kin)=800.247       temperature=998.024    |
 | Etotal =909.751    grad(E)=101.976    E(BOND)=301.637    E(ANGL)=439.537    |
 | E(IMPR)=105.962    E(VDW )=13.210     E(CDIH)=32.990     E(NOE )=16.415     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1713.282        E(kin)=803.315       temperature=1001.851   |
 | Etotal =909.967    grad(E)=102.551    E(BOND)=343.800    E(ANGL)=406.150    |
 | E(IMPR)=97.852     E(VDW )=14.060     E(CDIH)=31.652     E(NOE )=16.452     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1685.421        E(kin)=825.840       temperature=1029.942   |
 | Etotal =859.581    grad(E)=93.578     E(BOND)=282.517    E(ANGL)=403.572    |
 | E(IMPR)=105.440    E(VDW )=14.535     E(CDIH)=31.844     E(NOE )=21.674     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1714.605        E(kin)=797.302       temperature=994.351    |
 | Etotal =917.303    grad(E)=99.552     E(BOND)=347.080    E(ANGL)=384.681    |
 | E(IMPR)=100.613    E(VDW )=14.269     E(CDIH)=37.623     E(NOE )=33.036     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1728.493        E(kin)=796.486       temperature=993.333    |
 | Etotal =932.008    grad(E)=103.492    E(BOND)=282.606    E(ANGL)=429.067    |
 | E(IMPR)=147.745    E(VDW )=14.494     E(CDIH)=32.095     E(NOE )=26.000     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1723.091        E(kin)=794.720       temperature=991.130    |
 | Etotal =928.371    grad(E)=101.865    E(BOND)=313.635    E(ANGL)=426.218    |
 | E(IMPR)=116.139    E(VDW )=15.217     E(CDIH)=35.043     E(NOE )=22.120     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1709.756        E(kin)=810.472       temperature=1010.776   |
 | Etotal =899.284    grad(E)=100.235    E(BOND)=324.406    E(ANGL)=398.865    |
 | E(IMPR)=107.995    E(VDW )=16.276     E(CDIH)=36.114     E(NOE )=15.628     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1708.782        E(kin)=782.931       temperature=976.428    |
 | Etotal =925.851    grad(E)=104.794    E(BOND)=333.929    E(ANGL)=417.022    |
 | E(IMPR)=103.364    E(VDW )=16.712     E(CDIH)=32.577     E(NOE )=22.247     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1725.247        E(kin)=824.214       temperature=1027.914   |
 | Etotal =901.034    grad(E)=101.250    E(BOND)=299.993    E(ANGL)=416.790    |
 | E(IMPR)=114.859    E(VDW )=17.217     E(CDIH)=40.737     E(NOE )=11.438     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1732.727        E(kin)=787.802       temperature=982.503    |
 | Etotal =944.925    grad(E)=103.697    E(BOND)=318.683    E(ANGL)=427.207    |
 | E(IMPR)=125.631    E(VDW )=19.667     E(CDIH)=33.816     E(NOE )=19.921     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1719.516        E(kin)=713.731       temperature=890.126    |
 | Etotal =1005.785   grad(E)=101.747    E(BOND)=325.821    E(ANGL)=474.853    |
 | E(IMPR)=125.333    E(VDW )=21.401     E(CDIH)=38.885     E(NOE )=19.492     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1736.449        E(kin)=817.626       temperature=1019.697   |
 | Etotal =918.823    grad(E)=98.732     E(BOND)=280.128    E(ANGL)=432.963    |
 | E(IMPR)=119.414    E(VDW )=21.263     E(CDIH)=39.905     E(NOE )=25.150     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1719.621        E(kin)=798.835       temperature=996.263    |
 | Etotal =920.785    grad(E)=100.934    E(BOND)=331.568    E(ANGL)=393.516    |
 | E(IMPR)=128.369    E(VDW )=19.071     E(CDIH)=29.779     E(NOE )=18.483     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1727.674        E(kin)=835.504       temperature=1041.994   |
 | Etotal =892.171    grad(E)=96.311     E(BOND)=282.175    E(ANGL)=432.252    |
 | E(IMPR)=100.409    E(VDW )=18.247     E(CDIH)=39.564     E(NOE )=19.523     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1728.905        E(kin)=784.913       temperature=978.899    |
 | Etotal =943.992    grad(E)=99.346     E(BOND)=355.796    E(ANGL)=422.340    |
 | E(IMPR)=94.043     E(VDW )=18.023     E(CDIH)=38.561     E(NOE )=15.228     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1724.228        E(kin)=806.844       temperature=1006.251   |
 | Etotal =917.384    grad(E)=97.351     E(BOND)=286.172    E(ANGL)=443.262    |
 | E(IMPR)=113.829    E(VDW )=19.076     E(CDIH)=40.419     E(NOE )=14.626     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1714.779        E(kin)=814.290       temperature=1015.537   |
 | Etotal =900.489    grad(E)=97.084     E(BOND)=327.680    E(ANGL)=399.812    |
 | E(IMPR)=105.202    E(VDW )=19.746     E(CDIH)=37.285     E(NOE )=10.763     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1725.737        E(kin)=822.104       temperature=1025.282   |
 | Etotal =903.633    grad(E)=100.207    E(BOND)=288.777    E(ANGL)=410.312    |
 | E(IMPR)=132.702    E(VDW )=19.429     E(CDIH)=36.630     E(NOE )=15.783     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1738.444        E(kin)=780.787       temperature=973.754    |
 | Etotal =957.657    grad(E)=104.252    E(BOND)=313.434    E(ANGL)=429.668    |
 | E(IMPR)=139.915    E(VDW )=19.808     E(CDIH)=35.882     E(NOE )=18.950     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1698.806        E(kin)=780.434       temperature=973.314    |
 | Etotal =918.372    grad(E)=98.845     E(BOND)=317.921    E(ANGL)=404.235    |
 | E(IMPR)=127.727    E(VDW )=18.888     E(CDIH)=33.942     E(NOE )=15.660     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1728.486        E(kin)=853.635       temperature=1064.607   |
 | Etotal =874.851    grad(E)=104.372    E(BOND)=331.712    E(ANGL)=364.758    |
 | E(IMPR)=108.271    E(VDW )=18.554     E(CDIH)=34.205     E(NOE )=17.352     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1740.351        E(kin)=814.596       temperature=1015.919   |
 | Etotal =925.755    grad(E)=105.439    E(BOND)=276.659    E(ANGL)=428.754    |
 | E(IMPR)=147.216    E(VDW )=19.016     E(CDIH)=30.141     E(NOE )=23.967     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1727.252        E(kin)=783.176       temperature=976.734    |
 | Etotal =944.076    grad(E)=109.084    E(BOND)=333.775    E(ANGL)=406.387    |
 | E(IMPR)=137.024    E(VDW )=17.727     E(CDIH)=29.902     E(NOE )=19.261     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1721.515        E(kin)=826.903       temperature=1031.267   |
 | Etotal =894.612    grad(E)=100.221    E(BOND)=326.087    E(ANGL)=374.786    |
 | E(IMPR)=119.958    E(VDW )=18.267     E(CDIH)=36.144     E(NOE )=19.370     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1731.428        E(kin)=824.459       temperature=1028.220   |
 | Etotal =906.968    grad(E)=99.956     E(BOND)=324.103    E(ANGL)=399.621    |
 | E(IMPR)=99.284     E(VDW )=18.213     E(CDIH)=38.409     E(NOE )=27.339     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1723.353        E(kin)=781.057       temperature=974.091    |
 | Etotal =942.296    grad(E)=100.188    E(BOND)=374.641    E(ANGL)=393.838    |
 | E(IMPR)=111.695    E(VDW )=16.981     E(CDIH)=35.620     E(NOE )=9.521      |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1731.148        E(kin)=751.476       temperature=937.199    |
 | Etotal =979.672    grad(E)=102.323    E(BOND)=348.388    E(ANGL)=448.073    |
 | E(IMPR)=109.431    E(VDW )=17.154     E(CDIH)=36.101     E(NOE )=20.526     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1710.636        E(kin)=791.236       temperature=986.785    |
 | Etotal =919.401    grad(E)=100.163    E(BOND)=348.405    E(ANGL)=393.962    |
 | E(IMPR)=105.774    E(VDW )=17.910     E(CDIH)=34.411     E(NOE )=18.939     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1739.064        E(kin)=833.334       temperature=1039.288   |
 | Etotal =905.729    grad(E)=100.281    E(BOND)=317.493    E(ANGL)=439.568    |
 | E(IMPR)=81.744     E(VDW )=18.285     E(CDIH)=39.724     E(NOE )=8.915      |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1720.927        E(kin)=810.038       temperature=1010.234   |
 | Etotal =910.890    grad(E)=100.392    E(BOND)=314.913    E(ANGL)=393.521    |
 | E(IMPR)=123.567    E(VDW )=17.876     E(CDIH)=36.863     E(NOE )=24.150     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1725.457        E(kin)=745.174       temperature=929.340    |
 | Etotal =980.283    grad(E)=99.928     E(BOND)=364.190    E(ANGL)=453.826    |
 | E(IMPR)=92.198     E(VDW )=18.263     E(CDIH)=36.428     E(NOE )=15.379     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1722.439        E(kin)=804.094       temperature=1002.821   |
 | Etotal =918.345    grad(E)=96.278     E(BOND)=311.532    E(ANGL)=430.588    |
 | E(IMPR)=103.156    E(VDW )=19.193     E(CDIH)=37.485     E(NOE )=16.390     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1726.359        E(kin)=843.967       temperature=1052.549   |
 | Etotal =882.392    grad(E)=96.870     E(BOND)=281.080    E(ANGL)=426.695    |
 | E(IMPR)=107.282    E(VDW )=18.315     E(CDIH)=35.196     E(NOE )=13.823     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1734.580        E(kin)=855.106       temperature=1066.441   |
 | Etotal =879.474    grad(E)=95.282     E(BOND)=326.556    E(ANGL)=392.943    |
 | E(IMPR)=89.495     E(VDW )=18.222     E(CDIH)=35.592     E(NOE )=16.665     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1730.641        E(kin)=849.983       temperature=1060.052   |
 | Etotal =880.658    grad(E)=96.233     E(BOND)=288.121    E(ANGL)=419.764    |
 | E(IMPR)=95.113     E(VDW )=16.831     E(CDIH)=34.881     E(NOE )=25.947     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1726.849        E(kin)=786.795       temperature=981.247    |
 | Etotal =940.054    grad(E)=99.028     E(BOND)=317.926    E(ANGL)=444.094    |
 | E(IMPR)=103.603    E(VDW )=17.713     E(CDIH)=40.027     E(NOE )=16.691     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1722.823        E(kin)=817.878       temperature=1020.012   |
 | Etotal =904.946    grad(E)=99.322     E(BOND)=332.859    E(ANGL)=414.989    |
 | E(IMPR)=87.264     E(VDW )=18.671     E(CDIH)=33.797     E(NOE )=17.364     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1742.975        E(kin)=769.982       temperature=960.279    |
 | Etotal =972.993    grad(E)=104.829    E(BOND)=370.206    E(ANGL)=426.992    |
 | E(IMPR)=108.312    E(VDW )=20.654     E(CDIH)=32.111     E(NOE )=14.719     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1738.894        E(kin)=799.314       temperature=996.860    |
 | Etotal =939.580    grad(E)=101.577    E(BOND)=313.529    E(ANGL)=430.447    |
 | E(IMPR)=109.189    E(VDW )=20.997     E(CDIH)=35.313     E(NOE )=30.104     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1736.257        E(kin)=849.385       temperature=1059.305   |
 | Etotal =886.872    grad(E)=97.348     E(BOND)=329.183    E(ANGL)=386.947    |
 | E(IMPR)=101.212    E(VDW )=17.868     E(CDIH)=31.333     E(NOE )=20.329     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1706.574        E(kin)=758.987       temperature=946.566    |
 | Etotal =947.587    grad(E)=99.749     E(BOND)=340.690    E(ANGL)=421.584    |
 | E(IMPR)=119.688    E(VDW )=16.089     E(CDIH)=30.563     E(NOE )=18.974     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1717.014        E(kin)=813.865       temperature=1015.008   |
 | Etotal =903.149    grad(E)=101.654    E(BOND)=310.640    E(ANGL)=401.606    |
 | E(IMPR)=120.553    E(VDW )=15.019     E(CDIH)=37.128     E(NOE )=18.202     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1718.400        E(kin)=829.843       temperature=1034.934   |
 | Etotal =888.557    grad(E)=96.508     E(BOND)=287.751    E(ANGL)=396.833    |
 | E(IMPR)=127.338    E(VDW )=14.925     E(CDIH)=39.448     E(NOE )=22.261     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1723.479        E(kin)=771.512       temperature=962.187    |
 | Etotal =951.967    grad(E)=101.028    E(BOND)=341.336    E(ANGL)=430.519    |
 | E(IMPR)=108.087    E(VDW )=12.878     E(CDIH)=37.753     E(NOE )=21.394     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1725.829        E(kin)=788.259       temperature=983.073    |
 | Etotal =937.570    grad(E)=100.187    E(BOND)=315.446    E(ANGL)=445.959    |
 | E(IMPR)=100.090    E(VDW )=13.269     E(CDIH)=38.567     E(NOE )=24.239     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1714.201        E(kin)=791.645       temperature=987.296    |
 | Etotal =922.555    grad(E)=98.006     E(BOND)=317.076    E(ANGL)=421.235    |
 | E(IMPR)=105.948    E(VDW )=13.177     E(CDIH)=36.033     E(NOE )=29.086     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1699.319        E(kin)=827.735       temperature=1032.305   |
 | Etotal =871.584    grad(E)=93.828     E(BOND)=279.771    E(ANGL)=408.327    |
 | E(IMPR)=110.506    E(VDW )=14.004     E(CDIH)=37.790     E(NOE )=21.186     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1709.126        E(kin)=781.895       temperature=975.137    |
 | Etotal =927.231    grad(E)=98.473     E(BOND)=266.982    E(ANGL)=450.109    |
 | E(IMPR)=136.536    E(VDW )=14.222     E(CDIH)=39.686     E(NOE )=19.696     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1721.563        E(kin)=772.290       temperature=963.158    |
 | Etotal =949.272    grad(E)=101.981    E(BOND)=322.265    E(ANGL)=435.012    |
 | E(IMPR)=122.892    E(VDW )=14.058     E(CDIH)=32.877     E(NOE )=22.168     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1721.172        E(kin)=786.822       temperature=981.280    |
 | Etotal =934.350    grad(E)=104.479    E(BOND)=359.798    E(ANGL)=383.549    |
 | E(IMPR)=121.893    E(VDW )=15.247     E(CDIH)=32.094     E(NOE )=21.770     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1721.938        E(kin)=786.181       temperature=980.481    |
 | Etotal =935.758    grad(E)=99.246     E(BOND)=369.967    E(ANGL)=388.488    |
 | E(IMPR)=103.402    E(VDW )=16.679     E(CDIH)=31.471     E(NOE )=25.752     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1717.920        E(kin)=814.380       temperature=1015.650   |
 | Etotal =903.540    grad(E)=99.496     E(BOND)=314.888    E(ANGL)=414.728    |
 | E(IMPR)=106.777    E(VDW )=16.827     E(CDIH)=28.334     E(NOE )=21.985     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1699.097        E(kin)=804.984       temperature=1003.932   |
 | Etotal =894.113    grad(E)=94.484     E(BOND)=300.677    E(ANGL)=410.391    |
 | E(IMPR)=112.270    E(VDW )=17.037     E(CDIH)=27.736     E(NOE )=26.002     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1722.759        E(kin)=863.565       temperature=1076.991   |
 | Etotal =859.194    grad(E)=90.631     E(BOND)=340.887    E(ANGL)=363.383    |
 | E(IMPR)=96.891     E(VDW )=16.796     E(CDIH)=27.073     E(NOE )=14.164     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1727.359        E(kin)=800.859       temperature=998.788    |
 | Etotal =926.500    grad(E)=101.238    E(BOND)=346.152    E(ANGL)=412.214    |
 | E(IMPR)=93.835     E(VDW )=15.574     E(CDIH)=30.045     E(NOE )=28.679     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1742.454        E(kin)=755.138       temperature=941.766    |
 | Etotal =987.316    grad(E)=105.034    E(BOND)=368.136    E(ANGL)=453.459    |
 | E(IMPR)=91.041     E(VDW )=15.169     E(CDIH)=30.629     E(NOE )=28.882     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1710.530        E(kin)=807.965       temperature=1007.650   |
 | Etotal =902.565    grad(E)=98.830     E(BOND)=333.365    E(ANGL)=397.995    |
 | E(IMPR)=115.319    E(VDW )=15.643     E(CDIH)=27.264     E(NOE )=12.979     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1697.487        E(kin)=773.060       temperature=964.118    |
 | Etotal =924.427    grad(E)=98.000     E(BOND)=348.546    E(ANGL)=412.272    |
 | E(IMPR)=96.222     E(VDW )=15.379     E(CDIH)=31.457     E(NOE )=20.551     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1706.559        E(kin)=820.509       temperature=1023.294   |
 | Etotal =886.049    grad(E)=95.166     E(BOND)=335.942    E(ANGL)=382.964    |
 | E(IMPR)=105.751    E(VDW )=15.202     E(CDIH)=28.160     E(NOE )=18.031     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2904.124        E(kin)=797.801       temperature=994.974    |
 | Etotal =2106.323   grad(E)=115.191    E(BOND)=291.953    E(ANGL)=416.987    |
 | E(IMPR)=114.232    E(VDW )=9.701      E(CDIH)=1246.490   E(NOE )=26.960     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1514.879        E(kin)=803.177       temperature=1001.678   |
 | Etotal =711.702    grad(E)=70.070     E(BOND)=173.924    E(ANGL)=335.028    |
 | E(IMPR)=65.175     E(VDW )=11.854     E(CDIH)=25.712     E(NOE )=100.011    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05440     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1518.879        E(kin)=803.177       temperature=1001.678   |
 | Etotal =715.702    grad(E)=70.071     E(BOND)=173.924    E(ANGL)=335.028    |
 | E(IMPR)=65.175     E(VDW )=15.854     E(CDIH)=25.712     E(NOE )=100.011    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1455.090        E(kin)=709.982       temperature=885.450    |
 | Etotal =745.108    grad(E)=72.831     E(BOND)=179.006    E(ANGL)=342.597    |
 | E(IMPR)=67.093     E(VDW )=15.538     E(CDIH)=35.261     E(NOE )=105.613    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983833     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1460.288        E(kin)=709.982       temperature=885.450    |
 | Etotal =750.306    grad(E)=72.831     E(BOND)=179.006    E(ANGL)=342.597    |
 | E(IMPR)=67.093     E(VDW )=20.736     E(CDIH)=35.261     E(NOE )=105.613    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1400.152        E(kin)=696.615       temperature=868.780    |
 | Etotal =703.537    grad(E)=67.595     E(BOND)=177.751    E(ANGL)=300.446    |
 | E(IMPR)=76.109     E(VDW )=18.444     E(CDIH)=57.372     E(NOE )=73.415     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02209     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1406.236        E(kin)=696.615       temperature=868.780    |
 | Etotal =709.621    grad(E)=67.597     E(BOND)=177.751    E(ANGL)=300.446    |
 | E(IMPR)=76.109     E(VDW )=24.529     E(CDIH)=57.372     E(NOE )=73.415     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1331.704        E(kin)=659.001       temperature=821.870    |
 | Etotal =672.702    grad(E)=74.447     E(BOND)=187.467    E(ANGL)=316.137    |
 | E(IMPR)=80.110     E(VDW )=20.357     E(CDIH)=28.493     E(NOE )=40.139     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02734     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1338.287        E(kin)=659.001       temperature=821.870    |
 | Etotal =679.286    grad(E)=74.446     E(BOND)=187.467    E(ANGL)=316.137    |
 | E(IMPR)=80.110     E(VDW )=26.940     E(CDIH)=28.493     E(NOE )=40.139     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1274.338        E(kin)=614.431       temperature=766.284    |
 | Etotal =659.907    grad(E)=75.519     E(BOND)=195.366    E(ANGL)=302.943    |
 | E(IMPR)=61.776     E(VDW )=31.226     E(CDIH)=19.507     E(NOE )=49.089     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02171     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1284.963        E(kin)=614.431       temperature=766.284    |
 | Etotal =670.532    grad(E)=75.520     E(BOND)=195.366    E(ANGL)=302.943    |
 | E(IMPR)=61.776     E(VDW )=41.851     E(CDIH)=19.507     E(NOE )=49.089     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1243.206        E(kin)=564.279       temperature=703.738    |
 | Etotal =678.927    grad(E)=74.840     E(BOND)=192.540    E(ANGL)=292.941    |
 | E(IMPR)=68.641     E(VDW )=41.347     E(CDIH)=45.900     E(NOE )=37.558     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00534     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1256.995        E(kin)=564.279       temperature=703.738    |
 | Etotal =692.716    grad(E)=74.843     E(BOND)=192.540    E(ANGL)=292.941    |
 | E(IMPR)=68.641     E(VDW )=55.136     E(CDIH)=45.900     E(NOE )=37.558     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1141.166        E(kin)=524.067       temperature=653.587    |
 | Etotal =617.100    grad(E)=69.875     E(BOND)=161.554    E(ANGL)=260.028    |
 | E(IMPR)=68.553     E(VDW )=25.336     E(CDIH)=9.156      E(NOE )=92.473     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00552     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1148.579        E(kin)=524.067       temperature=653.587    |
 | Etotal =624.512    grad(E)=69.881     E(BOND)=161.554    E(ANGL)=260.028    |
 | E(IMPR)=68.553     E(VDW )=32.749     E(CDIH)=9.156      E(NOE )=92.473     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1083.380        E(kin)=486.422       temperature=606.638    |
 | Etotal =596.959    grad(E)=71.118     E(BOND)=157.455    E(ANGL)=280.436    |
 | E(IMPR)=55.033     E(VDW )=37.372     E(CDIH)=15.680     E(NOE )=50.982     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01106     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1094.317        E(kin)=486.422       temperature=606.638    |
 | Etotal =607.895    grad(E)=71.120     E(BOND)=157.455    E(ANGL)=280.436    |
 | E(IMPR)=55.033     E(VDW )=48.309     E(CDIH)=15.680     E(NOE )=50.982     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=991.161         E(kin)=464.282       temperature=579.027    |
 | Etotal =526.879    grad(E)=65.218     E(BOND)=132.685    E(ANGL)=210.052    |
 | E(IMPR)=60.259     E(VDW )=37.567     E(CDIH)=25.006     E(NOE )=61.310     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05278     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1001.635        E(kin)=464.282       temperature=579.027    |
 | Etotal =537.352    grad(E)=65.228     E(BOND)=132.685    E(ANGL)=210.052    |
 | E(IMPR)=60.259     E(VDW )=48.041     E(CDIH)=25.006     E(NOE )=61.310     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=949.063         E(kin)=423.098       temperature=527.664    |
 | Etotal =525.965    grad(E)=63.099     E(BOND)=137.888    E(ANGL)=202.630    |
 | E(IMPR)=54.760     E(VDW )=36.454     E(CDIH)=23.005     E(NOE )=71.227     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05533     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=958.262         E(kin)=423.098       temperature=527.664    |
 | Etotal =535.164    grad(E)=63.117     E(BOND)=137.888    E(ANGL)=202.630    |
 | E(IMPR)=54.760     E(VDW )=45.653     E(CDIH)=23.005     E(NOE )=71.227     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=832.793         E(kin)=353.861       temperature=441.316    |
 | Etotal =478.932    grad(E)=61.298     E(BOND)=126.258    E(ANGL)=180.179    |
 | E(IMPR)=59.846     E(VDW )=37.880     E(CDIH)=18.057     E(NOE )=56.712     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.980702     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=842.243         E(kin)=353.861       temperature=441.316    |
 | Etotal =488.382    grad(E)=61.314     E(BOND)=126.258    E(ANGL)=180.179    |
 | E(IMPR)=59.846     E(VDW )=47.330     E(CDIH)=18.057     E(NOE )=56.712     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=774.947         E(kin)=312.830       temperature=390.144    |
 | Etotal =462.117    grad(E)=59.647     E(BOND)=110.329    E(ANGL)=188.183    |
 | E(IMPR)=45.738     E(VDW )=36.652     E(CDIH)=19.140     E(NOE )=62.075     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975360     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=782.006         E(kin)=312.830       temperature=390.144    |
 | Etotal =469.176    grad(E)=59.673     E(BOND)=110.329    E(ANGL)=188.183    |
 | E(IMPR)=45.738     E(VDW )=43.711     E(CDIH)=19.140     E(NOE )=62.075     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=676.117         E(kin)=275.684       temperature=343.817    |
 | Etotal =400.434    grad(E)=54.918     E(BOND)=110.812    E(ANGL)=154.840    |
 | E(IMPR)=33.674     E(VDW )=25.378     E(CDIH)=12.046     E(NOE )=63.684     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982336     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=680.169         E(kin)=275.684       temperature=343.817    |
 | Etotal =404.485    grad(E)=54.956     E(BOND)=110.812    E(ANGL)=154.840    |
 | E(IMPR)=33.674     E(VDW )=29.429     E(CDIH)=12.046     E(NOE )=63.684     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=591.135         E(kin)=240.969       temperature=300.523    |
 | Etotal =350.166    grad(E)=53.142     E(BOND)=88.859     E(ANGL)=128.320    |
 | E(IMPR)=32.186     E(VDW )=23.826     E(CDIH)=8.884      E(NOE )=68.091     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00174     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=593.226         E(kin)=240.969       temperature=300.523    |
 | Etotal =352.257    grad(E)=53.165     E(BOND)=88.859     E(ANGL)=128.320    |
 | E(IMPR)=32.186     E(VDW )=25.918     E(CDIH)=8.884      E(NOE )=68.091     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=513.716         E(kin)=191.934       temperature=239.369    |
 | Etotal =321.782    grad(E)=48.370     E(BOND)=76.365     E(ANGL)=128.698    |
 | E(IMPR)=28.319     E(VDW )=16.969     E(CDIH)=8.433      E(NOE )=62.998     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.957477     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=513.961         E(kin)=191.934       temperature=239.369    |
 | Etotal =322.027    grad(E)=48.390     E(BOND)=76.365     E(ANGL)=128.698    |
 | E(IMPR)=28.319     E(VDW )=17.214     E(CDIH)=8.433      E(NOE )=62.998     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=426.714         E(kin)=155.456       temperature=193.877    |
 | Etotal =271.257    grad(E)=43.975     E(BOND)=59.071     E(ANGL)=98.305     |
 | E(IMPR)=30.947     E(VDW )=8.329      E(CDIH)=16.627     E(NOE )=57.979     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969383     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=425.959         E(kin)=155.456       temperature=193.877    |
 | Etotal =270.502    grad(E)=43.977     E(BOND)=59.071     E(ANGL)=98.305     |
 | E(IMPR)=30.947     E(VDW )=7.574      E(CDIH)=16.627     E(NOE )=57.979     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=343.773         E(kin)=115.291       temperature=143.784    |
 | Etotal =228.482    grad(E)=38.340     E(BOND)=50.897     E(ANGL)=80.971     |
 | E(IMPR)=15.663     E(VDW )=8.493      E(CDIH)=10.588     E(NOE )=61.870     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.958561     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=343.014         E(kin)=115.291       temperature=143.784    |
 | Etotal =227.724    grad(E)=38.378     E(BOND)=50.897     E(ANGL)=80.971     |
 | E(IMPR)=15.663     E(VDW )=7.735      E(CDIH)=10.588     E(NOE )=61.870     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=259.709         E(kin)=81.940        temperature=102.191    |
 | Etotal =177.769    grad(E)=30.918     E(BOND)=33.334     E(ANGL)=56.493     |
 | E(IMPR)=12.117     E(VDW )=3.038      E(CDIH)=10.622     E(NOE )=62.165     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02191     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =125.962    grad(E)=3.166      E(BOND)=4.402      E(ANGL)=22.562     |
 | E(IMPR)=3.725      E(VDW )=23.184     E(CDIH)=10.008     E(NOE )=62.080     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.304    grad(E)=2.353      E(BOND)=3.884      E(ANGL)=21.052     |
 | E(IMPR)=3.847      E(VDW )=21.193     E(CDIH)=10.203     E(NOE )=61.125     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.189    grad(E)=1.266      E(BOND)=3.882      E(ANGL)=20.152     |
 | E(IMPR)=3.498      E(VDW )=20.580     E(CDIH)=10.072     E(NOE )=61.005     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.557    grad(E)=1.493      E(BOND)=4.159      E(ANGL)=19.484     |
 | E(IMPR)=3.260      E(VDW )=20.338     E(CDIH)=9.878      E(NOE )=60.439     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.075    grad(E)=1.486      E(BOND)=4.260      E(ANGL)=19.239     |
 | E(IMPR)=3.261      E(VDW )=18.943     E(CDIH)=10.114     E(NOE )=60.258     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.546    grad(E)=1.425      E(BOND)=4.109      E(ANGL)=19.503     |
 | E(IMPR)=3.469      E(VDW )=17.574     E(CDIH)=9.752      E(NOE )=60.138     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.565    grad(E)=1.044      E(BOND)=3.842      E(ANGL)=19.342     |
 | E(IMPR)=3.214      E(VDW )=16.868     E(CDIH)=9.855      E(NOE )=60.445     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.734    grad(E)=0.751      E(BOND)=3.583      E(ANGL)=19.592     |
 | E(IMPR)=3.258      E(VDW )=16.337     E(CDIH)=10.012     E(NOE )=59.952     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.976    grad(E)=0.854      E(BOND)=3.306      E(ANGL)=19.409     |
 | E(IMPR)=3.275      E(VDW )=16.453     E(CDIH)=10.176     E(NOE )=59.357     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.502    grad(E)=0.530      E(BOND)=3.474      E(ANGL)=19.240     |
 | E(IMPR)=3.210      E(VDW )=16.268     E(CDIH)=9.764      E(NOE )=59.546     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.163    grad(E)=0.560      E(BOND)=3.682      E(ANGL)=19.124     |
 | E(IMPR)=3.295      E(VDW )=16.159     E(CDIH)=9.637      E(NOE )=59.266     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.836    grad(E)=0.468      E(BOND)=3.592      E(ANGL)=19.026     |
 | E(IMPR)=3.456      E(VDW )=16.351     E(CDIH)=10.109     E(NOE )=58.301     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.528    grad(E)=0.687      E(BOND)=3.551      E(ANGL)=18.898     |
 | E(IMPR)=3.370      E(VDW )=16.161     E(CDIH)=10.782     E(NOE )=57.767     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.180    grad(E)=0.601      E(BOND)=3.471      E(ANGL)=18.832     |
 | E(IMPR)=3.434      E(VDW )=16.057     E(CDIH)=10.925     E(NOE )=57.460     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.934    grad(E)=0.521      E(BOND)=3.613      E(ANGL)=19.007     |
 | E(IMPR)=3.416      E(VDW )=15.822     E(CDIH)=11.015     E(NOE )=57.061     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.701    grad(E)=0.841      E(BOND)=3.740      E(ANGL)=19.141     |
 | E(IMPR)=3.641      E(VDW )=16.063     E(CDIH)=10.951     E(NOE )=56.165     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.422    grad(E)=0.660      E(BOND)=3.795      E(ANGL)=18.910     |
 | E(IMPR)=3.419      E(VDW )=15.913     E(CDIH)=11.048     E(NOE )=56.335     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.093    grad(E)=0.478      E(BOND)=3.623      E(ANGL)=18.603     |
 | E(IMPR)=3.393      E(VDW )=15.983     E(CDIH)=11.325     E(NOE )=56.166     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.836    grad(E)=0.536      E(BOND)=3.583      E(ANGL)=18.320     |
 | E(IMPR)=3.412      E(VDW )=15.845     E(CDIH)=11.689     E(NOE )=55.987     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.620    grad(E)=0.403      E(BOND)=3.567      E(ANGL)=18.171     |
 | E(IMPR)=3.367      E(VDW )=15.663     E(CDIH)=11.626     E(NOE )=56.226     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.462    grad(E)=0.471      E(BOND)=3.539      E(ANGL)=18.138     |
 | E(IMPR)=3.245      E(VDW )=15.661     E(CDIH)=11.378     E(NOE )=56.500     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.275    grad(E)=0.469      E(BOND)=3.589      E(ANGL)=18.037     |
 | E(IMPR)=3.149      E(VDW )=15.602     E(CDIH)=11.280     E(NOE )=56.617     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.102    grad(E)=0.488      E(BOND)=3.603      E(ANGL)=18.093     |
 | E(IMPR)=3.131      E(VDW )=15.684     E(CDIH)=11.102     E(NOE )=56.489     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =107.909    grad(E)=0.507      E(BOND)=3.573      E(ANGL)=18.131     |
 | E(IMPR)=3.153      E(VDW )=15.617     E(CDIH)=10.855     E(NOE )=56.580     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =107.740    grad(E)=0.462      E(BOND)=3.638      E(ANGL)=18.185     |
 | E(IMPR)=3.186      E(VDW )=15.480     E(CDIH)=10.922     E(NOE )=56.329     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =107.585    grad(E)=0.424      E(BOND)=3.564      E(ANGL)=18.212     |
 | E(IMPR)=3.226      E(VDW )=15.405     E(CDIH)=11.233     E(NOE )=55.945     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0001 -----------------------
 | Etotal =107.475    grad(E)=0.334      E(BOND)=3.493      E(ANGL)=18.173     |
 | E(IMPR)=3.268      E(VDW )=15.301     E(CDIH)=11.533     E(NOE )=55.706     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =107.385    grad(E)=0.336      E(BOND)=3.547      E(ANGL)=18.230     |
 | E(IMPR)=3.321      E(VDW )=15.294     E(CDIH)=11.549     E(NOE )=55.444     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =107.300    grad(E)=0.353      E(BOND)=3.508      E(ANGL)=18.116     |
 | E(IMPR)=3.292      E(VDW )=15.213     E(CDIH)=11.435     E(NOE )=55.737     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =107.210    grad(E)=0.290      E(BOND)=3.493      E(ANGL)=18.197     |
 | E(IMPR)=3.286      E(VDW )=15.178     E(CDIH)=11.289     E(NOE )=55.767     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =107.146    grad(E)=0.299      E(BOND)=3.475      E(ANGL)=18.213     |
 | E(IMPR)=3.257      E(VDW )=15.183     E(CDIH)=11.452     E(NOE )=55.565     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =107.067    grad(E)=0.344      E(BOND)=3.492      E(ANGL)=18.066     |
 | E(IMPR)=3.296      E(VDW )=15.176     E(CDIH)=11.695     E(NOE )=55.342     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =107.010    grad(E)=0.252      E(BOND)=3.546      E(ANGL)=17.963     |
 | E(IMPR)=3.288      E(VDW )=15.070     E(CDIH)=11.739     E(NOE )=55.404     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =106.975    grad(E)=0.234      E(BOND)=3.524      E(ANGL)=17.922     |
 | E(IMPR)=3.273      E(VDW )=14.999     E(CDIH)=11.718     E(NOE )=55.539     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =106.945    grad(E)=0.167      E(BOND)=3.541      E(ANGL)=17.951     |
 | E(IMPR)=3.249      E(VDW )=15.057     E(CDIH)=11.678     E(NOE )=55.468     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =106.910    grad(E)=0.172      E(BOND)=3.543      E(ANGL)=18.045     |
 | E(IMPR)=3.277      E(VDW )=14.946     E(CDIH)=11.660     E(NOE )=55.440     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =106.889    grad(E)=0.147      E(BOND)=3.500      E(ANGL)=18.089     |
 | E(IMPR)=3.256      E(VDW )=14.890     E(CDIH)=11.583     E(NOE )=55.570     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =106.864    grad(E)=0.218      E(BOND)=3.504      E(ANGL)=18.037     |
 | E(IMPR)=3.220      E(VDW )=14.859     E(CDIH)=11.492     E(NOE )=55.753     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =106.835    grad(E)=0.219      E(BOND)=3.508      E(ANGL)=17.971     |
 | E(IMPR)=3.222      E(VDW )=14.797     E(CDIH)=11.460     E(NOE )=55.877     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =106.805    grad(E)=0.202      E(BOND)=3.480      E(ANGL)=17.939     |
 | E(IMPR)=3.221      E(VDW )=14.775     E(CDIH)=11.435     E(NOE )=55.955     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.067 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.067  E(NOE)=  40.854

 NOEPRI: RMS diff. =   0.082,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.082,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.824357E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.327  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.738
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.076  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.686
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.797
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.79651     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.357667E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.487
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.487301     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.385
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.384572     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_41.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_41.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    42.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.206717987E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.22693      0.17471      0.12057
         ang. mom. [amu A/ps]  :  -8466.28379  24151.25819 -28200.36912
         kin. ener. [Kcal/mol] :      3.10405
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1551.730        E(kin)=772.202       temperature=963.048    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1950.164        E(kin)=804.666       temperature=1003.534   |
 | Etotal =1145.498   grad(E)=60.200     E(BOND)=228.778    E(ANGL)=362.756    |
 | E(IMPR)=94.472     E(VDW )=11.016     E(CDIH)=164.089    E(NOE )=284.387    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1886.539        E(kin)=836.210       temperature=1042.875   |
 | Etotal =1050.329   grad(E)=60.537     E(BOND)=224.521    E(ANGL)=308.423    |
 | E(IMPR)=98.028     E(VDW )=12.141     E(CDIH)=119.193    E(NOE )=288.024    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1842.330        E(kin)=845.251       temperature=1054.151   |
 | Etotal =997.079    grad(E)=58.685     E(BOND)=203.654    E(ANGL)=389.107    |
 | E(IMPR)=82.545     E(VDW )=18.026     E(CDIH)=91.764     E(NOE )=211.982    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1787.176        E(kin)=772.418       temperature=963.317    |
 | Etotal =1014.758   grad(E)=59.274     E(BOND)=243.781    E(ANGL)=377.334    |
 | E(IMPR)=70.227     E(VDW )=23.970     E(CDIH)=88.960     E(NOE )=210.485    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1795.946        E(kin)=836.035       temperature=1042.657   |
 | Etotal =959.911    grad(E)=57.350     E(BOND)=228.451    E(ANGL)=357.129    |
 | E(IMPR)=82.783     E(VDW )=25.749     E(CDIH)=79.315     E(NOE )=186.484    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1726.935        E(kin)=803.924       temperature=1002.610   |
 | Etotal =923.010    grad(E)=56.647     E(BOND)=195.591    E(ANGL)=343.643    |
 | E(IMPR)=98.965     E(VDW )=26.337     E(CDIH)=83.270     E(NOE )=175.204    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1720.849        E(kin)=791.776       temperature=987.459    |
 | Etotal =929.073    grad(E)=60.868     E(BOND)=223.631    E(ANGL)=338.295    |
 | E(IMPR)=76.538     E(VDW )=27.587     E(CDIH)=86.467     E(NOE )=176.555    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1719.874        E(kin)=830.538       temperature=1035.801   |
 | Etotal =889.335    grad(E)=55.365     E(BOND)=198.593    E(ANGL)=324.741    |
 | E(IMPR)=79.477     E(VDW )=27.844     E(CDIH)=78.995     E(NOE )=179.685    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1726.100        E(kin)=792.958       temperature=988.933    |
 | Etotal =933.143    grad(E)=58.350     E(BOND)=232.339    E(ANGL)=368.179    |
 | E(IMPR)=70.987     E(VDW )=26.276     E(CDIH)=71.972     E(NOE )=163.389    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1699.375        E(kin)=761.034       temperature=949.120    |
 | Etotal =938.341    grad(E)=58.638     E(BOND)=207.217    E(ANGL)=372.446    |
 | E(IMPR)=108.135    E(VDW )=22.789     E(CDIH)=84.873     E(NOE )=142.881    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1691.326        E(kin)=845.966       temperature=1055.042   |
 | Etotal =845.360    grad(E)=56.431     E(BOND)=197.861    E(ANGL)=326.291    |
 | E(IMPR)=77.981     E(VDW )=19.179     E(CDIH)=92.209     E(NOE )=131.839    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1649.454        E(kin)=790.041       temperature=985.295    |
 | Etotal =859.413    grad(E)=58.480     E(BOND)=220.393    E(ANGL)=329.977    |
 | E(IMPR)=71.283     E(VDW )=16.236     E(CDIH)=90.245     E(NOE )=131.280    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1636.014        E(kin)=785.660       temperature=979.832    |
 | Etotal =850.354    grad(E)=55.296     E(BOND)=206.425    E(ANGL)=338.288    |
 | E(IMPR)=73.800     E(VDW )=15.942     E(CDIH)=82.940     E(NOE )=132.959    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1695.885        E(kin)=766.891       temperature=956.424    |
 | Etotal =928.994    grad(E)=58.456     E(BOND)=241.441    E(ANGL)=358.668    |
 | E(IMPR)=73.469     E(VDW )=16.359     E(CDIH)=103.559    E(NOE )=135.499    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1689.170        E(kin)=831.415       temperature=1036.895   |
 | Etotal =857.755    grad(E)=56.064     E(BOND)=183.966    E(ANGL)=346.878    |
 | E(IMPR)=92.860     E(VDW )=18.007     E(CDIH)=75.987     E(NOE )=140.056    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1617.795        E(kin)=781.385       temperature=974.500    |
 | Etotal =836.410    grad(E)=57.215     E(BOND)=208.394    E(ANGL)=332.573    |
 | E(IMPR)=75.889     E(VDW )=19.001     E(CDIH)=64.816     E(NOE )=135.738    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1619.603        E(kin)=822.782       temperature=1026.128   |
 | Etotal =796.821    grad(E)=55.725     E(BOND)=208.276    E(ANGL)=302.484    |
 | E(IMPR)=76.337     E(VDW )=17.747     E(CDIH)=59.085     E(NOE )=132.892    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1622.805        E(kin)=811.659       temperature=1012.257   |
 | Etotal =811.146    grad(E)=54.762     E(BOND)=192.514    E(ANGL)=338.307    |
 | E(IMPR)=71.566     E(VDW )=18.762     E(CDIH)=75.110     E(NOE )=114.887    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1636.337        E(kin)=827.103       temperature=1031.517   |
 | Etotal =809.234    grad(E)=56.157     E(BOND)=196.304    E(ANGL)=287.549    |
 | E(IMPR)=98.244     E(VDW )=21.940     E(CDIH)=88.351     E(NOE )=116.847    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1597.265        E(kin)=803.510       temperature=1002.094   |
 | Etotal =793.755    grad(E)=58.247     E(BOND)=208.270    E(ANGL)=308.623    |
 | E(IMPR)=67.938     E(VDW )=19.733     E(CDIH)=79.326     E(NOE )=109.865    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1579.167        E(kin)=807.356       temperature=1006.890   |
 | Etotal =771.811    grad(E)=55.254     E(BOND)=210.690    E(ANGL)=296.229    |
 | E(IMPR)=83.867     E(VDW )=19.069     E(CDIH)=55.265     E(NOE )=106.691    |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1561.540        E(kin)=799.513       temperature=997.109    |
 | Etotal =762.027    grad(E)=56.487     E(BOND)=193.673    E(ANGL)=332.245    |
 | E(IMPR)=62.297     E(VDW )=18.446     E(CDIH)=57.366     E(NOE )=98.001     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1611.724        E(kin)=786.159       temperature=980.454    |
 | Etotal =825.565    grad(E)=56.960     E(BOND)=186.318    E(ANGL)=360.787    |
 | E(IMPR)=80.570     E(VDW )=20.157     E(CDIH)=78.285     E(NOE )=99.449     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1628.980        E(kin)=785.390       temperature=979.496    |
 | Etotal =843.589    grad(E)=58.278     E(BOND)=197.302    E(ANGL)=332.352    |
 | E(IMPR)=107.684    E(VDW )=20.746     E(CDIH)=79.499     E(NOE )=106.006    |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1582.856        E(kin)=833.880       temperature=1039.969   |
 | Etotal =748.976    grad(E)=54.419     E(BOND)=189.157    E(ANGL)=317.898    |
 | E(IMPR)=60.782     E(VDW )=22.152     E(CDIH)=68.616     E(NOE )=90.371     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1572.490        E(kin)=832.680       temperature=1038.472   |
 | Etotal =739.810    grad(E)=56.439     E(BOND)=191.664    E(ANGL)=350.867    |
 | E(IMPR)=62.913     E(VDW )=26.627     E(CDIH)=83.649     E(NOE )=24.091     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1548.047        E(kin)=827.880       temperature=1032.486   |
 | Etotal =720.167    grad(E)=54.803     E(BOND)=197.340    E(ANGL)=307.373    |
 | E(IMPR)=86.407     E(VDW )=35.524     E(CDIH)=66.758     E(NOE )=26.766     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1546.569        E(kin)=791.941       temperature=987.665    |
 | Etotal =754.628    grad(E)=55.085     E(BOND)=194.470    E(ANGL)=341.817    |
 | E(IMPR)=93.730     E(VDW )=38.065     E(CDIH)=69.148     E(NOE )=17.400     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1612.020        E(kin)=802.438       temperature=1000.757   |
 | Etotal =809.582    grad(E)=55.222     E(BOND)=200.972    E(ANGL)=351.774    |
 | E(IMPR)=119.200    E(VDW )=43.237     E(CDIH)=54.154     E(NOE )=40.244     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1581.193        E(kin)=845.452       temperature=1054.402   |
 | Etotal =735.741    grad(E)=53.920     E(BOND)=211.215    E(ANGL)=316.928    |
 | E(IMPR)=87.132     E(VDW )=44.614     E(CDIH)=59.979     E(NOE )=15.873     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1558.394        E(kin)=779.318       temperature=971.923    |
 | Etotal =779.075    grad(E)=55.017     E(BOND)=198.917    E(ANGL)=326.528    |
 | E(IMPR)=100.149    E(VDW )=46.121     E(CDIH)=63.344     E(NOE )=44.016     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1549.539        E(kin)=760.144       temperature=948.010    |
 | Etotal =789.395    grad(E)=57.360     E(BOND)=208.293    E(ANGL)=357.232    |
 | E(IMPR)=74.750     E(VDW )=52.860     E(CDIH)=64.437     E(NOE )=31.824     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1624.485        E(kin)=790.568       temperature=985.953    |
 | Etotal =833.917    grad(E)=57.850     E(BOND)=202.546    E(ANGL)=385.686    |
 | E(IMPR)=100.990    E(VDW )=58.764     E(CDIH)=46.506     E(NOE )=39.425     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1613.686        E(kin)=805.715       temperature=1004.843   |
 | Etotal =807.972    grad(E)=53.402     E(BOND)=178.498    E(ANGL)=370.711    |
 | E(IMPR)=109.807    E(VDW )=60.132     E(CDIH)=40.681     E(NOE )=48.142     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1597.849        E(kin)=796.456       temperature=993.296    |
 | Etotal =801.393    grad(E)=54.801     E(BOND)=216.740    E(ANGL)=347.704    |
 | E(IMPR)=79.629     E(VDW )=64.448     E(CDIH)=59.538     E(NOE )=33.335     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1631.890        E(kin)=780.483       temperature=973.375    |
 | Etotal =851.407    grad(E)=55.093     E(BOND)=211.628    E(ANGL)=389.532    |
 | E(IMPR)=107.621    E(VDW )=69.759     E(CDIH)=46.443     E(NOE )=26.424     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1674.536        E(kin)=802.831       temperature=1001.247   |
 | Etotal =871.705    grad(E)=57.875     E(BOND)=224.510    E(ANGL)=393.539    |
 | E(IMPR)=68.144     E(VDW )=72.540     E(CDIH)=68.875     E(NOE )=44.097     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1688.428        E(kin)=827.207       temperature=1031.647   |
 | Etotal =861.221    grad(E)=57.241     E(BOND)=202.951    E(ANGL)=407.048    |
 | E(IMPR)=74.690     E(VDW )=70.517     E(CDIH)=78.914     E(NOE )=27.102     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1608.305        E(kin)=799.840       temperature=997.516    |
 | Etotal =808.465    grad(E)=57.918     E(BOND)=212.067    E(ANGL)=352.240    |
 | E(IMPR)=62.614     E(VDW )=67.655     E(CDIH)=73.090     E(NOE )=40.800     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1673.430        E(kin)=808.007       temperature=1007.702   |
 | Etotal =865.423    grad(E)=56.234     E(BOND)=213.185    E(ANGL)=390.906    |
 | E(IMPR)=76.257     E(VDW )=68.636     E(CDIH)=87.452     E(NOE )=28.987     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1659.635        E(kin)=812.655       temperature=1013.499   |
 | Etotal =846.979    grad(E)=58.851     E(BOND)=205.830    E(ANGL)=366.298    |
 | E(IMPR)=78.893     E(VDW )=64.941     E(CDIH)=84.182     E(NOE )=46.835     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1657.913        E(kin)=772.361       temperature=963.246    |
 | Etotal =885.552    grad(E)=60.246     E(BOND)=255.182    E(ANGL)=349.250    |
 | E(IMPR)=80.012     E(VDW )=60.485     E(CDIH)=80.678     E(NOE )=59.947     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1641.045        E(kin)=813.770       temperature=1014.888   |
 | Etotal =827.276    grad(E)=57.109     E(BOND)=228.853    E(ANGL)=342.518    |
 | E(IMPR)=98.124     E(VDW )=54.609     E(CDIH)=64.862     E(NOE )=38.309     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1631.995        E(kin)=824.346       temperature=1028.078   |
 | Etotal =807.650    grad(E)=55.288     E(BOND)=225.146    E(ANGL)=359.074    |
 | E(IMPR)=84.358     E(VDW )=50.562     E(CDIH)=69.225     E(NOE )=19.285     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1604.894        E(kin)=791.339       temperature=986.914    |
 | Etotal =813.555    grad(E)=55.556     E(BOND)=225.626    E(ANGL)=361.488    |
 | E(IMPR)=88.187     E(VDW )=52.411     E(CDIH)=65.550     E(NOE )=20.294     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1627.305        E(kin)=809.028       temperature=1008.975   |
 | Etotal =818.277    grad(E)=55.726     E(BOND)=231.695    E(ANGL)=360.812    |
 | E(IMPR)=98.223     E(VDW )=56.082     E(CDIH)=55.539     E(NOE )=15.925     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1588.305        E(kin)=776.814       temperature=968.799    |
 | Etotal =811.492    grad(E)=58.208     E(BOND)=217.567    E(ANGL)=390.154    |
 | E(IMPR)=68.649     E(VDW )=49.853     E(CDIH)=60.628     E(NOE )=24.641     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1638.418        E(kin)=823.259       temperature=1026.724   |
 | Etotal =815.158    grad(E)=58.409     E(BOND)=231.685    E(ANGL)=360.006    |
 | E(IMPR)=87.090     E(VDW )=46.078     E(CDIH)=60.056     E(NOE )=30.243     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1608.119        E(kin)=782.982       temperature=976.492    |
 | Etotal =825.138    grad(E)=56.792     E(BOND)=208.874    E(ANGL)=381.598    |
 | E(IMPR)=91.783     E(VDW )=43.494     E(CDIH)=64.288     E(NOE )=35.100     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1632.877        E(kin)=762.242       temperature=950.626    |
 | Etotal =870.635    grad(E)=60.134     E(BOND)=224.076    E(ANGL)=448.933    |
 | E(IMPR)=82.179     E(VDW )=39.145     E(CDIH)=49.240     E(NOE )=27.063     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1636.305        E(kin)=788.855       temperature=983.816    |
 | Etotal =847.450    grad(E)=60.398     E(BOND)=228.277    E(ANGL)=446.175    |
 | E(IMPR)=77.603     E(VDW )=36.792     E(CDIH)=44.246     E(NOE )=14.355     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1589.121        E(kin)=786.502       temperature=980.882    |
 | Etotal =802.619    grad(E)=58.236     E(BOND)=228.273    E(ANGL)=411.478    |
 | E(IMPR)=72.452     E(VDW )=33.138     E(CDIH)=39.256     E(NOE )=18.023     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1569.726        E(kin)=825.916       temperature=1030.037   |
 | Etotal =743.810    grad(E)=53.813     E(BOND)=204.432    E(ANGL)=374.250    |
 | E(IMPR)=73.861     E(VDW )=30.738     E(CDIH)=33.557     E(NOE )=26.971     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1602.160        E(kin)=827.313       temperature=1031.779   |
 | Etotal =774.847    grad(E)=55.202     E(BOND)=187.588    E(ANGL)=406.794    |
 | E(IMPR)=77.920     E(VDW )=27.935     E(CDIH)=43.531     E(NOE )=31.080     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1591.188        E(kin)=814.804       temperature=1016.178   |
 | Etotal =776.385    grad(E)=56.918     E(BOND)=232.279    E(ANGL)=361.377    |
 | E(IMPR)=73.871     E(VDW )=24.590     E(CDIH)=45.891     E(NOE )=38.378     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1580.869        E(kin)=791.526       temperature=987.148    |
 | Etotal =789.343    grad(E)=55.475     E(BOND)=216.006    E(ANGL)=390.621    |
 | E(IMPR)=84.839     E(VDW )=20.752     E(CDIH)=43.837     E(NOE )=33.287     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1536.775        E(kin)=804.371       temperature=1003.167   |
 | Etotal =732.404    grad(E)=56.189     E(BOND)=205.508    E(ANGL)=380.782    |
 | E(IMPR)=86.082     E(VDW )=19.369     E(CDIH)=28.039     E(NOE )=12.623     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1550.878        E(kin)=835.206       temperature=1041.623   |
 | Etotal =715.672    grad(E)=54.735     E(BOND)=185.838    E(ANGL)=382.839    |
 | E(IMPR)=80.625     E(VDW )=18.889     E(CDIH)=38.743     E(NOE )=8.738      |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1530.620        E(kin)=758.858       temperature=946.406    |
 | Etotal =771.762    grad(E)=58.408     E(BOND)=244.636    E(ANGL)=380.695    |
 | E(IMPR)=68.456     E(VDW )=17.930     E(CDIH)=34.519     E(NOE )=25.525     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1532.753        E(kin)=788.197       temperature=982.995    |
 | Etotal =744.557    grad(E)=58.076     E(BOND)=210.199    E(ANGL)=355.822    |
 | E(IMPR)=73.305     E(VDW )=16.814     E(CDIH)=33.669     E(NOE )=54.748     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1534.636        E(kin)=812.180       temperature=1012.906   |
 | Etotal =722.456    grad(E)=57.105     E(BOND)=216.741    E(ANGL)=341.327    |
 | E(IMPR)=88.953     E(VDW )=18.494     E(CDIH)=39.203     E(NOE )=17.738     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1530.936        E(kin)=818.519       temperature=1020.812   |
 | Etotal =712.417    grad(E)=56.226     E(BOND)=203.999    E(ANGL)=345.516    |
 | E(IMPR)=81.011     E(VDW )=17.897     E(CDIH)=41.194     E(NOE )=22.800     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1526.493        E(kin)=800.533       temperature=998.380    |
 | Etotal =725.960    grad(E)=55.836     E(BOND)=205.167    E(ANGL)=357.563    |
 | E(IMPR)=79.215     E(VDW )=16.474     E(CDIH)=48.456     E(NOE )=19.085     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1540.495        E(kin)=786.402       temperature=980.758    |
 | Etotal =754.093    grad(E)=58.645     E(BOND)=231.230    E(ANGL)=351.130    |
 | E(IMPR)=85.648     E(VDW )=17.026     E(CDIH)=52.826     E(NOE )=16.232     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1554.224        E(kin)=845.261       temperature=1054.162   |
 | Etotal =708.963    grad(E)=55.685     E(BOND)=193.157    E(ANGL)=358.705    |
 | E(IMPR)=75.030     E(VDW )=18.208     E(CDIH)=47.201     E(NOE )=16.662     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1551.453        E(kin)=814.151       temperature=1015.364   |
 | Etotal =737.302    grad(E)=57.546     E(BOND)=204.315    E(ANGL)=353.146    |
 | E(IMPR)=78.119     E(VDW )=19.362     E(CDIH)=48.527     E(NOE )=33.834     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1571.136        E(kin)=823.364       temperature=1026.854   |
 | Etotal =747.772    grad(E)=60.000     E(BOND)=211.918    E(ANGL)=365.807    |
 | E(IMPR)=89.849     E(VDW )=19.944     E(CDIH)=42.093     E(NOE )=18.161     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1535.301        E(kin)=809.344       temperature=1009.369   |
 | Etotal =725.957    grad(E)=56.410     E(BOND)=223.046    E(ANGL)=352.438    |
 | E(IMPR)=71.284     E(VDW )=19.741     E(CDIH)=40.683     E(NOE )=18.766     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1557.851        E(kin)=825.177       temperature=1029.115   |
 | Etotal =732.674    grad(E)=59.228     E(BOND)=230.729    E(ANGL)=356.514    |
 | E(IMPR)=75.047     E(VDW )=17.367     E(CDIH)=35.575     E(NOE )=17.442     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1546.838        E(kin)=806.493       temperature=1005.814   |
 | Etotal =740.344    grad(E)=59.893     E(BOND)=241.123    E(ANGL)=360.708    |
 | E(IMPR)=62.612     E(VDW )=16.046     E(CDIH)=39.835     E(NOE )=20.021     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1533.187        E(kin)=773.218       temperature=964.314    |
 | Etotal =759.970    grad(E)=59.335     E(BOND)=243.262    E(ANGL)=343.803    |
 | E(IMPR)=80.486     E(VDW )=15.206     E(CDIH)=44.240     E(NOE )=32.972     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1539.496        E(kin)=785.596       temperature=979.752    |
 | Etotal =753.900    grad(E)=60.588     E(BOND)=260.013    E(ANGL)=359.961    |
 | E(IMPR)=72.935     E(VDW )=15.471     E(CDIH)=34.557     E(NOE )=10.963     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1543.818        E(kin)=776.279       temperature=968.132    |
 | Etotal =767.539    grad(E)=62.575     E(BOND)=248.052    E(ANGL)=377.724    |
 | E(IMPR)=81.851     E(VDW )=15.309     E(CDIH)=28.029     E(NOE )=16.574     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1568.569        E(kin)=812.158       temperature=1012.878   |
 | Etotal =756.411    grad(E)=59.830     E(BOND)=237.961    E(ANGL)=381.612    |
 | E(IMPR)=70.631     E(VDW )=15.631     E(CDIH)=33.801     E(NOE )=16.775     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1521.294        E(kin)=791.440       temperature=987.040    |
 | Etotal =729.855    grad(E)=59.566     E(BOND)=241.688    E(ANGL)=346.690    |
 | E(IMPR)=83.571     E(VDW )=16.089     E(CDIH)=29.473     E(NOE )=12.343     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1544.449        E(kin)=814.042       temperature=1015.228   |
 | Etotal =730.407    grad(E)=62.982     E(BOND)=256.284    E(ANGL)=332.082    |
 | E(IMPR)=68.809     E(VDW )=16.682     E(CDIH)=33.865     E(NOE )=22.684     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1541.729        E(kin)=803.708       temperature=1002.340   |
 | Etotal =738.021    grad(E)=59.312     E(BOND)=206.453    E(ANGL)=390.029    |
 | E(IMPR)=65.239     E(VDW )=18.493     E(CDIH)=36.993     E(NOE )=20.815     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1559.353        E(kin)=851.416       temperature=1061.839   |
 | Etotal =707.937    grad(E)=55.606     E(BOND)=223.706    E(ANGL)=316.894    |
 | E(IMPR)=90.635     E(VDW )=20.467     E(CDIH)=38.034     E(NOE )=18.201     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1575.007        E(kin)=790.896       temperature=986.361    |
 | Etotal =784.111    grad(E)=63.903     E(BOND)=241.506    E(ANGL)=401.310    |
 | E(IMPR)=53.339     E(VDW )=19.411     E(CDIH)=46.957     E(NOE )=21.587     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1569.970        E(kin)=814.035       temperature=1015.220   |
 | Etotal =755.935    grad(E)=60.990     E(BOND)=226.791    E(ANGL)=366.197    |
 | E(IMPR)=78.003     E(VDW )=18.714     E(CDIH)=43.404     E(NOE )=22.825     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1605.832        E(kin)=793.108       temperature=989.120    |
 | Etotal =812.725    grad(E)=63.098     E(BOND)=275.859    E(ANGL)=386.551    |
 | E(IMPR)=74.361     E(VDW )=19.084     E(CDIH)=41.487     E(NOE )=15.383     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1607.479        E(kin)=796.256       temperature=993.047    |
 | Etotal =811.222    grad(E)=62.440     E(BOND)=261.388    E(ANGL)=380.167    |
 | E(IMPR)=87.026     E(VDW )=19.726     E(CDIH)=49.157     E(NOE )=13.758     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1611.520        E(kin)=793.098       temperature=989.108    |
 | Etotal =818.421    grad(E)=64.076     E(BOND)=251.313    E(ANGL)=396.521    |
 | E(IMPR)=74.051     E(VDW )=18.160     E(CDIH)=54.824     E(NOE )=23.552     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1613.489        E(kin)=812.460       temperature=1013.256   |
 | Etotal =801.028    grad(E)=62.611     E(BOND)=273.149    E(ANGL)=368.918    |
 | E(IMPR)=64.678     E(VDW )=17.062     E(CDIH)=54.120     E(NOE )=23.101     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1598.938        E(kin)=787.768       temperature=982.461    |
 | Etotal =811.170    grad(E)=64.806     E(BOND)=277.277    E(ANGL)=343.285    |
 | E(IMPR)=98.168     E(VDW )=14.534     E(CDIH)=56.860     E(NOE )=21.046     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1593.910        E(kin)=822.625       temperature=1025.932   |
 | Etotal =771.285    grad(E)=61.119     E(BOND)=214.234    E(ANGL)=372.849    |
 | E(IMPR)=103.434    E(VDW )=14.547     E(CDIH)=49.172     E(NOE )=17.049     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1591.051        E(kin)=794.867       temperature=991.314    |
 | Etotal =796.184    grad(E)=63.146     E(BOND)=217.455    E(ANGL)=409.508    |
 | E(IMPR)=99.276     E(VDW )=14.661     E(CDIH)=41.029     E(NOE )=14.256     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1576.560        E(kin)=781.193       temperature=974.261    |
 | Etotal =795.367    grad(E)=63.652     E(BOND)=255.027    E(ANGL)=377.835    |
 | E(IMPR)=79.884     E(VDW )=16.819     E(CDIH)=41.116     E(NOE )=24.685     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1562.265        E(kin)=769.444       temperature=959.608    |
 | Etotal =792.821    grad(E)=63.319     E(BOND)=235.908    E(ANGL)=390.719    |
 | E(IMPR)=81.948     E(VDW )=20.327     E(CDIH)=46.467     E(NOE )=17.452     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1578.061        E(kin)=825.821       temperature=1029.918   |
 | Etotal =752.240    grad(E)=62.980     E(BOND)=255.515    E(ANGL)=350.548    |
 | E(IMPR)=69.634     E(VDW )=22.794     E(CDIH)=39.100     E(NOE )=14.648     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1589.960        E(kin)=813.577       temperature=1014.648   |
 | Etotal =776.383    grad(E)=64.665     E(BOND)=255.061    E(ANGL)=363.542    |
 | E(IMPR)=80.705     E(VDW )=23.943     E(CDIH)=37.908     E(NOE )=15.224     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1579.844        E(kin)=816.284       temperature=1018.024   |
 | Etotal =763.560    grad(E)=63.849     E(BOND)=243.698    E(ANGL)=367.173    |
 | E(IMPR)=70.634     E(VDW )=22.400     E(CDIH)=32.650     E(NOE )=27.006     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1589.369        E(kin)=794.177       temperature=990.454    |
 | Etotal =795.192    grad(E)=62.763     E(BOND)=241.201    E(ANGL)=382.311    |
 | E(IMPR)=83.546     E(VDW )=24.320     E(CDIH)=43.821     E(NOE )=19.992     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1588.651        E(kin)=783.114       temperature=976.656    |
 | Etotal =805.537    grad(E)=66.761     E(BOND)=263.944    E(ANGL)=387.894    |
 | E(IMPR)=74.855     E(VDW )=23.108     E(CDIH)=33.484     E(NOE )=22.252     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1588.242        E(kin)=856.080       temperature=1067.655   |
 | Etotal =732.163    grad(E)=62.060     E(BOND)=257.923    E(ANGL)=319.579    |
 | E(IMPR)=73.559     E(VDW )=21.823     E(CDIH)=40.214     E(NOE )=19.063     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1576.731        E(kin)=787.036       temperature=981.548    |
 | Etotal =789.695    grad(E)=62.164     E(BOND)=222.389    E(ANGL)=401.986    |
 | E(IMPR)=87.446     E(VDW )=21.279     E(CDIH)=35.502     E(NOE )=21.092     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1562.269        E(kin)=803.314       temperature=1001.848   |
 | Etotal =758.956    grad(E)=62.549     E(BOND)=254.740    E(ANGL)=346.433    |
 | E(IMPR)=84.636     E(VDW )=21.598     E(CDIH)=34.616     E(NOE )=16.932     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1557.293        E(kin)=811.998       temperature=1012.679   |
 | Etotal =745.296    grad(E)=61.701     E(BOND)=249.711    E(ANGL)=347.764    |
 | E(IMPR)=93.099     E(VDW )=20.886     E(CDIH)=26.581     E(NOE )=7.254      |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1554.381        E(kin)=803.395       temperature=1001.950   |
 | Etotal =750.986    grad(E)=60.207     E(BOND)=226.522    E(ANGL)=372.525    |
 | E(IMPR)=88.840     E(VDW )=20.994     E(CDIH)=33.556     E(NOE )=8.549      |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1557.004        E(kin)=783.332       temperature=976.928    |
 | Etotal =773.672    grad(E)=62.140     E(BOND)=227.292    E(ANGL)=379.952    |
 | E(IMPR)=94.248     E(VDW )=21.043     E(CDIH)=25.689     E(NOE )=25.448     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1581.124        E(kin)=805.650       temperature=1004.762   |
 | Etotal =775.474    grad(E)=62.887     E(BOND)=225.443    E(ANGL)=372.506    |
 | E(IMPR)=96.047     E(VDW )=19.701     E(CDIH)=37.572     E(NOE )=24.204     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1593.407        E(kin)=811.425       temperature=1011.965   |
 | Etotal =781.982    grad(E)=65.051     E(BOND)=256.541    E(ANGL)=365.098    |
 | E(IMPR)=80.163     E(VDW )=17.235     E(CDIH)=45.547     E(NOE )=17.398     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1557.744        E(kin)=790.669       temperature=986.079    |
 | Etotal =767.075    grad(E)=65.685     E(BOND)=265.451    E(ANGL)=350.229    |
 | E(IMPR)=76.358     E(VDW )=16.697     E(CDIH)=35.986     E(NOE )=22.353     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1559.606        E(kin)=816.207       temperature=1017.928   |
 | Etotal =743.399    grad(E)=61.238     E(BOND)=230.165    E(ANGL)=355.278    |
 | E(IMPR)=91.565     E(VDW )=17.505     E(CDIH)=33.761     E(NOE )=15.124     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1598.013        E(kin)=801.804       temperature=999.966    |
 | Etotal =796.209    grad(E)=63.542     E(BOND)=234.511    E(ANGL)=402.393    |
 | E(IMPR)=86.549     E(VDW )=17.851     E(CDIH)=31.339     E(NOE )=23.566     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1573.930        E(kin)=802.443       temperature=1000.762   |
 | Etotal =771.487    grad(E)=63.849     E(BOND)=241.051    E(ANGL)=377.028    |
 | E(IMPR)=77.341     E(VDW )=17.930     E(CDIH)=35.620     E(NOE )=22.518     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1579.982        E(kin)=810.233       temperature=1010.477   |
 | Etotal =769.749    grad(E)=62.068     E(BOND)=249.792    E(ANGL)=379.077    |
 | E(IMPR)=69.545     E(VDW )=16.966     E(CDIH)=38.897     E(NOE )=15.471     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1570.594        E(kin)=811.329       temperature=1011.844   |
 | Etotal =759.265    grad(E)=62.789     E(BOND)=258.640    E(ANGL)=368.635    |
 | E(IMPR)=60.884     E(VDW )=16.993     E(CDIH)=42.285     E(NOE )=11.828     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1595.834        E(kin)=788.622       temperature=983.526    |
 | Etotal =807.211    grad(E)=63.666     E(BOND)=279.096    E(ANGL)=383.906    |
 | E(IMPR)=67.220     E(VDW )=17.452     E(CDIH)=45.577     E(NOE )=13.959     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1614.629        E(kin)=811.366       temperature=1011.891   |
 | Etotal =803.263    grad(E)=66.759     E(BOND)=300.339    E(ANGL)=340.338    |
 | E(IMPR)=75.418     E(VDW )=17.935     E(CDIH)=51.618     E(NOE )=17.615     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1590.559        E(kin)=797.778       temperature=994.944    |
 | Etotal =792.781    grad(E)=63.131     E(BOND)=253.455    E(ANGL)=382.300    |
 | E(IMPR)=76.171     E(VDW )=17.986     E(CDIH)=38.245     E(NOE )=24.623     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1581.241        E(kin)=776.339       temperature=968.207    |
 | Etotal =804.902    grad(E)=65.825     E(BOND)=281.226    E(ANGL)=379.067    |
 | E(IMPR)=69.481     E(VDW )=18.425     E(CDIH)=31.693     E(NOE )=25.009     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1567.345        E(kin)=763.591       temperature=952.309    |
 | Etotal =803.754    grad(E)=63.489     E(BOND)=225.644    E(ANGL)=427.059    |
 | E(IMPR)=77.551     E(VDW )=18.346     E(CDIH)=29.893     E(NOE )=25.260     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1585.060        E(kin)=797.127       temperature=994.133    |
 | Etotal =787.933    grad(E)=61.571     E(BOND)=223.029    E(ANGL)=398.136    |
 | E(IMPR)=84.738     E(VDW )=16.664     E(CDIH)=39.712     E(NOE )=25.655     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1624.454        E(kin)=799.090       temperature=996.581    |
 | Etotal =825.364    grad(E)=64.226     E(BOND)=263.037    E(ANGL)=379.788    |
 | E(IMPR)=103.086    E(VDW )=17.079     E(CDIH)=39.848     E(NOE )=22.527     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1586.279        E(kin)=762.976       temperature=951.541    |
 | Etotal =823.303    grad(E)=63.155     E(BOND)=247.730    E(ANGL)=376.798    |
 | E(IMPR)=117.877    E(VDW )=15.609     E(CDIH)=44.983     E(NOE )=20.305     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1557.163        E(kin)=777.813       temperature=970.045    |
 | Etotal =779.350    grad(E)=65.082     E(BOND)=250.132    E(ANGL)=382.952    |
 | E(IMPR)=73.760     E(VDW )=16.311     E(CDIH)=38.713     E(NOE )=17.483     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1564.449        E(kin)=773.271       temperature=964.381    |
 | Etotal =791.178    grad(E)=67.053     E(BOND)=258.981    E(ANGL)=376.472    |
 | E(IMPR)=76.759     E(VDW )=17.272     E(CDIH)=47.891     E(NOE )=13.803     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1610.241        E(kin)=805.946       temperature=1005.132   |
 | Etotal =804.294    grad(E)=63.172     E(BOND)=247.119    E(ANGL)=380.546    |
 | E(IMPR)=98.251     E(VDW )=18.142     E(CDIH)=51.838     E(NOE )=8.399      |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1594.317        E(kin)=763.141       temperature=951.747    |
 | Etotal =831.175    grad(E)=67.529     E(BOND)=295.302    E(ANGL)=379.040    |
 | E(IMPR)=81.382     E(VDW )=17.687     E(CDIH)=44.972     E(NOE )=12.793     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1583.926        E(kin)=827.659       temperature=1032.210   |
 | Etotal =756.267    grad(E)=62.534     E(BOND)=217.254    E(ANGL)=387.090    |
 | E(IMPR)=90.612     E(VDW )=17.256     E(CDIH)=26.782     E(NOE )=17.273     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1570.787        E(kin)=818.325       temperature=1020.570   |
 | Etotal =752.461    grad(E)=62.314     E(BOND)=238.869    E(ANGL)=362.671    |
 | E(IMPR)=72.377     E(VDW )=17.858     E(CDIH)=40.470     E(NOE )=20.216     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1609.326        E(kin)=745.774       temperature=930.088    |
 | Etotal =863.552    grad(E)=67.193     E(BOND)=264.687    E(ANGL)=408.939    |
 | E(IMPR)=96.658     E(VDW )=20.009     E(CDIH)=38.617     E(NOE )=34.642     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1620.497        E(kin)=815.331       temperature=1016.836   |
 | Etotal =805.166    grad(E)=64.520     E(BOND)=271.099    E(ANGL)=362.799    |
 | E(IMPR)=88.544     E(VDW )=21.443     E(CDIH)=35.166     E(NOE )=26.114     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1607.264        E(kin)=807.493       temperature=1007.061   |
 | Etotal =799.770    grad(E)=65.465     E(BOND)=270.039    E(ANGL)=369.385    |
 | E(IMPR)=92.378     E(VDW )=21.575     E(CDIH)=29.947     E(NOE )=16.447     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1596.729        E(kin)=766.505       temperature=955.942    |
 | Etotal =830.225    grad(E)=67.168     E(BOND)=274.581    E(ANGL)=406.800    |
 | E(IMPR)=77.794     E(VDW )=18.409     E(CDIH)=31.270     E(NOE )=21.371     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1595.203        E(kin)=808.558       temperature=1008.389   |
 | Etotal =786.644    grad(E)=66.712     E(BOND)=240.514    E(ANGL)=368.654    |
 | E(IMPR)=95.015     E(VDW )=17.006     E(CDIH)=34.639     E(NOE )=30.817     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1606.300        E(kin)=796.049       temperature=992.788    |
 | Etotal =810.252    grad(E)=65.582     E(BOND)=272.209    E(ANGL)=369.448    |
 | E(IMPR)=77.680     E(VDW )=17.465     E(CDIH)=45.733     E(NOE )=27.717     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1620.014        E(kin)=805.763       temperature=1004.903   |
 | Etotal =814.251    grad(E)=65.823     E(BOND)=280.960    E(ANGL)=355.398    |
 | E(IMPR)=79.017     E(VDW )=17.084     E(CDIH)=60.281     E(NOE )=21.512     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1644.051        E(kin)=814.168       temperature=1015.386   |
 | Etotal =829.883    grad(E)=65.545     E(BOND)=277.833    E(ANGL)=386.416    |
 | E(IMPR)=71.328     E(VDW )=18.047     E(CDIH)=51.285     E(NOE )=24.974     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1625.593        E(kin)=825.457       temperature=1029.465   |
 | Etotal =800.135    grad(E)=66.056     E(BOND)=278.209    E(ANGL)=359.203    |
 | E(IMPR)=72.963     E(VDW )=16.533     E(CDIH)=42.493     E(NOE )=30.735     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1613.259        E(kin)=806.365       temperature=1005.653   |
 | Etotal =806.894    grad(E)=63.705     E(BOND)=300.947    E(ANGL)=364.762    |
 | E(IMPR)=61.299     E(VDW )=14.837     E(CDIH)=40.214     E(NOE )=24.835     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1641.314        E(kin)=822.043       temperature=1025.207   |
 | Etotal =819.271    grad(E)=64.121     E(BOND)=263.932    E(ANGL)=373.155    |
 | E(IMPR)=78.673     E(VDW )=14.646     E(CDIH)=51.549     E(NOE )=37.315     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1655.952        E(kin)=841.414       temperature=1049.365   |
 | Etotal =814.538    grad(E)=65.036     E(BOND)=270.954    E(ANGL)=374.935    |
 | E(IMPR)=66.959     E(VDW )=14.986     E(CDIH)=58.095     E(NOE )=28.609     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1637.002        E(kin)=811.604       temperature=1012.187   |
 | Etotal =825.399    grad(E)=67.027     E(BOND)=255.689    E(ANGL)=405.018    |
 | E(IMPR)=73.161     E(VDW )=17.749     E(CDIH)=59.219     E(NOE )=14.564     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1623.749        E(kin)=780.811       temperature=973.784    |
 | Etotal =842.938    grad(E)=66.937     E(BOND)=261.238    E(ANGL)=424.822    |
 | E(IMPR)=70.168     E(VDW )=18.569     E(CDIH)=48.797     E(NOE )=19.344     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1636.369        E(kin)=836.827       temperature=1043.645   |
 | Etotal =799.541    grad(E)=65.834     E(BOND)=249.920    E(ANGL)=397.184    |
 | E(IMPR)=73.682     E(VDW )=18.239     E(CDIH)=44.152     E(NOE )=16.364     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1608.796        E(kin)=802.135       temperature=1000.379   |
 | Etotal =806.660    grad(E)=63.485     E(BOND)=278.603    E(ANGL)=329.164    |
 | E(IMPR)=114.988    E(VDW )=18.186     E(CDIH)=49.184     E(NOE )=16.536     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1628.572        E(kin)=776.236       temperature=968.079    |
 | Etotal =852.335    grad(E)=66.736     E(BOND)=274.880    E(ANGL)=418.297    |
 | E(IMPR)=68.476     E(VDW )=17.714     E(CDIH)=47.410     E(NOE )=25.559     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1619.078        E(kin)=821.827       temperature=1024.937   |
 | Etotal =797.251    grad(E)=65.961     E(BOND)=260.581    E(ANGL)=362.900    |
 | E(IMPR)=91.540     E(VDW )=17.126     E(CDIH)=46.736     E(NOE )=18.369     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1607.148        E(kin)=774.895       temperature=966.407    |
 | Etotal =832.253    grad(E)=67.690     E(BOND)=263.611    E(ANGL)=378.065    |
 | E(IMPR)=108.344    E(VDW )=16.906     E(CDIH)=43.783     E(NOE )=21.543     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1580.059        E(kin)=786.877       temperature=981.350    |
 | Etotal =793.181    grad(E)=64.608     E(BOND)=226.209    E(ANGL)=409.008    |
 | E(IMPR)=80.504     E(VDW )=17.162     E(CDIH)=50.127     E(NOE )=10.170     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1605.022        E(kin)=804.645       temperature=1003.509   |
 | Etotal =800.377    grad(E)=65.800     E(BOND)=268.150    E(ANGL)=379.375    |
 | E(IMPR)=81.127     E(VDW )=17.710     E(CDIH)=40.835     E(NOE )=13.179     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1598.197        E(kin)=772.877       temperature=963.890    |
 | Etotal =825.319    grad(E)=67.365     E(BOND)=270.517    E(ANGL)=381.371    |
 | E(IMPR)=90.584     E(VDW )=17.325     E(CDIH)=31.847     E(NOE )=33.675     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1596.745        E(kin)=794.395       temperature=990.726    |
 | Etotal =802.349    grad(E)=64.900     E(BOND)=242.704    E(ANGL)=383.262    |
 | E(IMPR)=92.918     E(VDW )=17.395     E(CDIH)=43.350     E(NOE )=22.721     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1613.680        E(kin)=783.721       temperature=977.414    |
 | Etotal =829.959    grad(E)=65.113     E(BOND)=281.569    E(ANGL)=393.415    |
 | E(IMPR)=87.779     E(VDW )=19.875     E(CDIH)=37.754     E(NOE )=9.566      |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1619.056        E(kin)=800.238       temperature=998.013    |
 | Etotal =818.818    grad(E)=66.057     E(BOND)=292.029    E(ANGL)=385.052    |
 | E(IMPR)=72.130     E(VDW )=21.897     E(CDIH)=31.819     E(NOE )=15.891     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1624.367        E(kin)=832.039       temperature=1037.673   |
 | Etotal =792.328    grad(E)=64.354     E(BOND)=254.418    E(ANGL)=360.479    |
 | E(IMPR)=84.555     E(VDW )=23.007     E(CDIH)=38.436     E(NOE )=31.433     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1625.058        E(kin)=800.084       temperature=997.820    |
 | Etotal =824.974    grad(E)=66.000     E(BOND)=289.842    E(ANGL)=380.288    |
 | E(IMPR)=71.171     E(VDW )=23.751     E(CDIH)=40.959     E(NOE )=18.963     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1612.250        E(kin)=836.424       temperature=1043.142   |
 | Etotal =775.826    grad(E)=64.926     E(BOND)=270.733    E(ANGL)=352.362    |
 | E(IMPR)=75.702     E(VDW )=24.688     E(CDIH)=31.220     E(NOE )=21.121     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1632.012        E(kin)=815.894       temperature=1017.538   |
 | Etotal =816.118    grad(E)=67.401     E(BOND)=287.696    E(ANGL)=369.788    |
 | E(IMPR)=89.410     E(VDW )=24.741     E(CDIH)=27.097     E(NOE )=17.387     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1621.433        E(kin)=816.676       temperature=1018.513   |
 | Etotal =804.756    grad(E)=65.022     E(BOND)=271.778    E(ANGL)=379.445    |
 | E(IMPR)=64.299     E(VDW )=23.604     E(CDIH)=35.898     E(NOE )=29.733     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1619.211        E(kin)=781.148       temperature=974.204    |
 | Etotal =838.063    grad(E)=63.972     E(BOND)=252.302    E(ANGL)=420.297    |
 | E(IMPR)=75.667     E(VDW )=22.954     E(CDIH)=46.856     E(NOE )=19.987     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1620.481        E(kin)=783.024       temperature=976.544    |
 | Etotal =837.457    grad(E)=70.967     E(BOND)=309.953    E(ANGL)=369.269    |
 | E(IMPR)=69.369     E(VDW )=21.717     E(CDIH)=50.382     E(NOE )=16.766     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1615.883        E(kin)=796.930       temperature=993.887    |
 | Etotal =818.953    grad(E)=70.119     E(BOND)=283.654    E(ANGL)=396.189    |
 | E(IMPR)=57.280     E(VDW )=20.680     E(CDIH)=44.902     E(NOE )=16.247     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1649.590        E(kin)=829.367       temperature=1034.341   |
 | Etotal =820.223    grad(E)=67.397     E(BOND)=254.006    E(ANGL)=388.489    |
 | E(IMPR)=82.006     E(VDW )=21.569     E(CDIH)=51.430     E(NOE )=22.723     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1647.540        E(kin)=818.975       temperature=1021.381   |
 | Etotal =828.564    grad(E)=64.836     E(BOND)=278.470    E(ANGL)=363.447    |
 | E(IMPR)=78.693     E(VDW )=23.491     E(CDIH)=60.422     E(NOE )=24.041     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1652.341        E(kin)=818.896       temperature=1021.282   |
 | Etotal =833.445    grad(E)=66.237     E(BOND)=250.872    E(ANGL)=400.196    |
 | E(IMPR)=73.889     E(VDW )=25.094     E(CDIH)=61.092     E(NOE )=22.303     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1627.076        E(kin)=842.294       temperature=1050.462   |
 | Etotal =784.783    grad(E)=68.024     E(BOND)=251.537    E(ANGL)=369.168    |
 | E(IMPR)=62.339     E(VDW )=27.294     E(CDIH)=56.702     E(NOE )=17.743     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1627.959        E(kin)=781.228       temperature=974.304    |
 | Etotal =846.732    grad(E)=71.663     E(BOND)=304.044    E(ANGL)=372.128    |
 | E(IMPR)=68.726     E(VDW )=28.226     E(CDIH)=54.287     E(NOE )=19.321     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1647.529        E(kin)=849.433       temperature=1059.366   |
 | Etotal =798.096    grad(E)=65.212     E(BOND)=241.839    E(ANGL)=364.049    |
 | E(IMPR)=67.853     E(VDW )=31.212     E(CDIH)=49.608     E(NOE )=43.534     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1645.996        E(kin)=767.678       temperature=957.405    |
 | Etotal =878.318    grad(E)=70.338     E(BOND)=297.344    E(ANGL)=397.214    |
 | E(IMPR)=84.949     E(VDW )=35.595     E(CDIH)=39.380     E(NOE )=23.836     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1660.371        E(kin)=787.423       temperature=982.030    |
 | Etotal =872.948    grad(E)=70.987     E(BOND)=296.212    E(ANGL)=383.028    |
 | E(IMPR)=94.860     E(VDW )=35.926     E(CDIH)=41.113     E(NOE )=21.808     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1636.956        E(kin)=844.663       temperature=1053.417   |
 | Etotal =792.293    grad(E)=66.999     E(BOND)=280.767    E(ANGL)=349.374    |
 | E(IMPR)=79.568     E(VDW )=34.440     E(CDIH)=31.522     E(NOE )=16.621     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1648.843        E(kin)=777.893       temperature=970.145    |
 | Etotal =870.950    grad(E)=69.449     E(BOND)=297.723    E(ANGL)=388.120    |
 | E(IMPR)=105.313    E(VDW )=34.784     E(CDIH)=27.872     E(NOE )=17.138     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1646.006        E(kin)=783.627       temperature=977.297    |
 | Etotal =862.379    grad(E)=69.802     E(BOND)=287.325    E(ANGL)=390.222    |
 | E(IMPR)=95.343     E(VDW )=35.503     E(CDIH)=32.676     E(NOE )=21.310     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1619.513        E(kin)=807.122       temperature=1006.598   |
 | Etotal =812.391    grad(E)=68.699     E(BOND)=294.446    E(ANGL)=355.609    |
 | E(IMPR)=79.876     E(VDW )=36.457     E(CDIH)=34.813     E(NOE )=11.190     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1644.231        E(kin)=798.725       temperature=996.125    |
 | Etotal =845.506    grad(E)=66.949     E(BOND)=291.155    E(ANGL)=371.290    |
 | E(IMPR)=88.252     E(VDW )=35.452     E(CDIH)=40.043     E(NOE )=19.314     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1648.695        E(kin)=815.762       temperature=1017.374   |
 | Etotal =832.932    grad(E)=67.213     E(BOND)=280.616    E(ANGL)=364.823    |
 | E(IMPR)=81.066     E(VDW )=32.806     E(CDIH)=38.664     E(NOE )=34.957     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1675.141        E(kin)=851.265       temperature=1061.651   |
 | Etotal =823.876    grad(E)=67.950     E(BOND)=274.325    E(ANGL)=366.026    |
 | E(IMPR)=74.421     E(VDW )=30.580     E(CDIH)=48.336     E(NOE )=30.188     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1662.993        E(kin)=778.938       temperature=971.448    |
 | Etotal =884.055    grad(E)=68.324     E(BOND)=294.433    E(ANGL)=412.598    |
 | E(IMPR)=84.718     E(VDW )=28.274     E(CDIH)=42.290     E(NOE )=21.742     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1624.973        E(kin)=799.271       temperature=996.806    |
 | Etotal =825.702    grad(E)=65.645     E(BOND)=257.900    E(ANGL)=423.771    |
 | E(IMPR)=64.020     E(VDW )=24.973     E(CDIH)=32.578     E(NOE )=22.461     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1614.904        E(kin)=784.283       temperature=978.114    |
 | Etotal =830.621    grad(E)=67.011     E(BOND)=286.984    E(ANGL)=370.711    |
 | E(IMPR)=96.198     E(VDW )=23.014     E(CDIH)=35.868     E(NOE )=17.846     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1617.789        E(kin)=815.186       temperature=1016.655   |
 | Etotal =802.603    grad(E)=67.032     E(BOND)=287.015    E(ANGL)=359.700    |
 | E(IMPR)=78.796     E(VDW )=19.492     E(CDIH)=40.423     E(NOE )=17.179     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1633.823        E(kin)=748.512       temperature=933.503    |
 | Etotal =885.311    grad(E)=69.568     E(BOND)=291.176    E(ANGL)=417.829    |
 | E(IMPR)=97.002     E(VDW )=19.408     E(CDIH)=36.726     E(NOE )=23.169     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1655.527        E(kin)=821.335       temperature=1024.324   |
 | Etotal =834.191    grad(E)=64.442     E(BOND)=270.064    E(ANGL)=373.295    |
 | E(IMPR)=105.882    E(VDW )=19.448     E(CDIH)=43.901     E(NOE )=21.602     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1636.395        E(kin)=809.729       temperature=1009.850   |
 | Etotal =826.666    grad(E)=69.717     E(BOND)=288.528    E(ANGL)=374.458    |
 | E(IMPR)=76.551     E(VDW )=18.457     E(CDIH)=51.555     E(NOE )=17.117     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1654.090        E(kin)=781.594       temperature=974.760    |
 | Etotal =872.496    grad(E)=68.932     E(BOND)=316.693    E(ANGL)=388.684    |
 | E(IMPR)=84.830     E(VDW )=17.824     E(CDIH)=53.703     E(NOE )=10.762     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1619.422        E(kin)=809.063       temperature=1009.019   |
 | Etotal =810.359    grad(E)=68.029     E(BOND)=251.024    E(ANGL)=397.301    |
 | E(IMPR)=74.120     E(VDW )=19.053     E(CDIH)=41.236     E(NOE )=27.625     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1648.431        E(kin)=803.813       temperature=1002.471   |
 | Etotal =844.619    grad(E)=70.129     E(BOND)=278.905    E(ANGL)=398.486    |
 | E(IMPR)=88.760     E(VDW )=19.521     E(CDIH)=33.726     E(NOE )=25.221     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1627.537        E(kin)=847.072       temperature=1056.421   |
 | Etotal =780.466    grad(E)=65.598     E(BOND)=254.475    E(ANGL)=352.189    |
 | E(IMPR)=98.359     E(VDW )=20.633     E(CDIH)=37.237     E(NOE )=17.573     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1643.164        E(kin)=811.555       temperature=1012.127   |
 | Etotal =831.609    grad(E)=66.781     E(BOND)=298.218    E(ANGL)=357.667    |
 | E(IMPR)=94.190     E(VDW )=22.383     E(CDIH)=37.246     E(NOE )=21.906     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1630.659        E(kin)=810.978       temperature=1011.407   |
 | Etotal =819.681    grad(E)=69.320     E(BOND)=304.814    E(ANGL)=348.181    |
 | E(IMPR)=93.733     E(VDW )=23.030     E(CDIH)=38.476     E(NOE )=11.447     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1618.553        E(kin)=840.569       temperature=1048.312   |
 | Etotal =777.983    grad(E)=65.291     E(BOND)=266.586    E(ANGL)=364.067    |
 | E(IMPR)=63.115     E(VDW )=22.873     E(CDIH)=37.449     E(NOE )=23.893     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1629.200        E(kin)=764.633       temperature=953.608    |
 | Etotal =864.567    grad(E)=69.590     E(BOND)=292.515    E(ANGL)=398.743    |
 | E(IMPR)=84.644     E(VDW )=22.928     E(CDIH)=43.860     E(NOE )=21.879     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1638.873        E(kin)=825.414       temperature=1029.411   |
 | Etotal =813.459    grad(E)=66.797     E(BOND)=282.392    E(ANGL)=348.636    |
 | E(IMPR)=97.053     E(VDW )=21.483     E(CDIH)=51.209     E(NOE )=12.687     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1651.623        E(kin)=841.423       temperature=1049.376   |
 | Etotal =810.200    grad(E)=65.717     E(BOND)=226.648    E(ANGL)=417.589    |
 | E(IMPR)=83.380     E(VDW )=21.197     E(CDIH)=44.003     E(NOE )=17.383     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1621.234        E(kin)=777.430       temperature=969.568    |
 | Etotal =843.803    grad(E)=65.292     E(BOND)=275.091    E(ANGL)=399.562    |
 | E(IMPR)=79.829     E(VDW )=19.468     E(CDIH)=43.673     E(NOE )=26.181     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1635.182        E(kin)=813.185       temperature=1014.160   |
 | Etotal =821.997    grad(E)=66.558     E(BOND)=287.396    E(ANGL)=373.861    |
 | E(IMPR)=66.333     E(VDW )=16.473     E(CDIH)=53.455     E(NOE )=24.480     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1632.420        E(kin)=789.115       temperature=984.141    |
 | Etotal =843.305    grad(E)=68.604     E(BOND)=309.949    E(ANGL)=388.022    |
 | E(IMPR)=62.425     E(VDW )=16.506     E(CDIH)=48.324     E(NOE )=18.080     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1612.318        E(kin)=805.314       temperature=1004.344   |
 | Etotal =807.004    grad(E)=66.852     E(BOND)=255.656    E(ANGL)=391.909    |
 | E(IMPR)=74.404     E(VDW )=17.217     E(CDIH)=49.695     E(NOE )=18.122     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1646.522        E(kin)=776.521       temperature=968.434    |
 | Etotal =870.001    grad(E)=71.922     E(BOND)=328.390    E(ANGL)=369.552    |
 | E(IMPR)=77.198     E(VDW )=18.016     E(CDIH)=48.605     E(NOE )=28.239     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1626.815        E(kin)=832.523       temperature=1038.276   |
 | Etotal =794.293    grad(E)=68.502     E(BOND)=273.056    E(ANGL)=342.893    |
 | E(IMPR)=94.809     E(VDW )=17.305     E(CDIH)=39.794     E(NOE )=26.436     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1600.721        E(kin)=757.781       temperature=945.063    |
 | Etotal =842.939    grad(E)=71.179     E(BOND)=296.833    E(ANGL)=395.065    |
 | E(IMPR)=86.112     E(VDW )=16.800     E(CDIH)=37.659     E(NOE )=10.471     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1602.729        E(kin)=840.393       temperature=1048.092   |
 | Etotal =762.336    grad(E)=67.361     E(BOND)=279.245    E(ANGL)=350.608    |
 | E(IMPR)=65.473     E(VDW )=17.452     E(CDIH)=40.691     E(NOE )=8.867      |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1592.546        E(kin)=819.720       temperature=1022.309   |
 | Etotal =772.826    grad(E)=68.351     E(BOND)=284.680    E(ANGL)=343.314    |
 | E(IMPR)=80.317     E(VDW )=16.319     E(CDIH)=35.234     E(NOE )=12.962     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1594.086        E(kin)=843.730       temperature=1052.253   |
 | Etotal =750.356    grad(E)=65.035     E(BOND)=239.734    E(ANGL)=362.880    |
 | E(IMPR)=80.711     E(VDW )=15.286     E(CDIH)=26.796     E(NOE )=24.950     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1600.016        E(kin)=741.341       temperature=924.559    |
 | Etotal =858.676    grad(E)=69.101     E(BOND)=268.656    E(ANGL)=439.112    |
 | E(IMPR)=82.016     E(VDW )=17.403     E(CDIH)=27.662     E(NOE )=23.826     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1606.823        E(kin)=806.985       temperature=1006.427   |
 | Etotal =799.838    grad(E)=67.848     E(BOND)=275.033    E(ANGL)=376.530    |
 | E(IMPR)=73.429     E(VDW )=20.165     E(CDIH)=37.127     E(NOE )=17.554     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1645.826        E(kin)=766.710       temperature=956.198    |
 | Etotal =879.116    grad(E)=67.680     E(BOND)=280.566    E(ANGL)=424.091    |
 | E(IMPR)=90.712     E(VDW )=22.267     E(CDIH)=40.133     E(NOE )=21.348     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1635.947        E(kin)=863.702       temperature=1077.161   |
 | Etotal =772.246    grad(E)=61.700     E(BOND)=225.974    E(ANGL)=356.396    |
 | E(IMPR)=103.811    E(VDW )=21.695     E(CDIH)=42.515     E(NOE )=21.856     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1653.617        E(kin)=808.837       temperature=1008.737   |
 | Etotal =844.780    grad(E)=66.949     E(BOND)=271.386    E(ANGL)=417.878    |
 | E(IMPR)=77.406     E(VDW )=20.045     E(CDIH)=37.994     E(NOE )=20.070     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1657.767        E(kin)=857.682       temperature=1069.653   |
 | Etotal =800.086    grad(E)=66.286     E(BOND)=283.619    E(ANGL)=357.143    |
 | E(IMPR)=92.142     E(VDW )=19.555     E(CDIH)=29.706     E(NOE )=17.921     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1614.225        E(kin)=771.373       temperature=962.014    |
 | Etotal =842.852    grad(E)=68.351     E(BOND)=295.113    E(ANGL)=383.086    |
 | E(IMPR)=87.923     E(VDW )=19.919     E(CDIH)=27.875     E(NOE )=28.936     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1621.339        E(kin)=821.325       temperature=1024.311   |
 | Etotal =800.014    grad(E)=66.852     E(BOND)=265.278    E(ANGL)=367.090    |
 | E(IMPR)=81.489     E(VDW )=19.922     E(CDIH)=39.425     E(NOE )=26.810     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1652.364        E(kin)=782.325       temperature=975.672    |
 | Etotal =870.039    grad(E)=70.909     E(BOND)=297.538    E(ANGL)=399.976    |
 | E(IMPR)=86.325     E(VDW )=16.741     E(CDIH)=42.865     E(NOE )=26.595     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1653.117        E(kin)=797.729       temperature=994.884    |
 | Etotal =855.388    grad(E)=67.948     E(BOND)=312.195    E(ANGL)=372.695    |
 | E(IMPR)=94.019     E(VDW )=15.633     E(CDIH)=35.331     E(NOE )=25.515     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1620.401        E(kin)=814.156       temperature=1015.370   |
 | Etotal =806.245    grad(E)=63.774     E(BOND)=259.205    E(ANGL)=379.000    |
 | E(IMPR)=90.348     E(VDW )=14.548     E(CDIH)=39.190     E(NOE )=23.953     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1637.146        E(kin)=784.841       temperature=978.810    |
 | Etotal =852.305    grad(E)=67.023     E(BOND)=290.833    E(ANGL)=369.440    |
 | E(IMPR)=121.760    E(VDW )=13.839     E(CDIH)=40.385     E(NOE )=16.047     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1613.471        E(kin)=828.083       temperature=1032.739   |
 | Etotal =785.388    grad(E)=64.077     E(BOND)=266.774    E(ANGL)=350.174    |
 | E(IMPR)=84.521     E(VDW )=13.611     E(CDIH)=55.597     E(NOE )=14.713     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1652.161        E(kin)=846.949       temperature=1056.269   |
 | Etotal =805.211    grad(E)=66.125     E(BOND)=278.338    E(ANGL)=338.261    |
 | E(IMPR)=94.446     E(VDW )=14.230     E(CDIH)=53.594     E(NOE )=26.343     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1652.372        E(kin)=820.177       temperature=1022.880   |
 | Etotal =832.194    grad(E)=68.735     E(BOND)=293.539    E(ANGL)=375.867    |
 | E(IMPR)=75.538     E(VDW )=14.540     E(CDIH)=51.614     E(NOE )=21.096     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1648.026        E(kin)=748.110       temperature=933.001    |
 | Etotal =899.917    grad(E)=69.435     E(BOND)=302.873    E(ANGL)=431.108    |
 | E(IMPR)=75.896     E(VDW )=13.290     E(CDIH)=47.339     E(NOE )=29.410     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1626.526        E(kin)=793.555       temperature=989.677    |
 | Etotal =832.971    grad(E)=69.168     E(BOND)=306.222    E(ANGL)=352.680    |
 | E(IMPR)=84.401     E(VDW )=13.990     E(CDIH)=38.188     E(NOE )=37.490     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1613.833        E(kin)=802.511       temperature=1000.847   |
 | Etotal =811.322    grad(E)=66.618     E(BOND)=299.379    E(ANGL)=363.030    |
 | E(IMPR)=83.211     E(VDW )=14.995     E(CDIH)=36.639     E(NOE )=14.069     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1622.217        E(kin)=837.495       temperature=1044.478   |
 | Etotal =784.722    grad(E)=66.073     E(BOND)=274.413    E(ANGL)=334.246    |
 | E(IMPR)=96.301     E(VDW )=16.223     E(CDIH)=56.680     E(NOE )=6.858      |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1626.096        E(kin)=794.025       temperature=990.264    |
 | Etotal =832.071    grad(E)=66.368     E(BOND)=279.267    E(ANGL)=400.458    |
 | E(IMPR)=70.737     E(VDW )=16.062     E(CDIH)=54.092     E(NOE )=11.455     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1623.540        E(kin)=828.645       temperature=1033.441   |
 | Etotal =794.895    grad(E)=67.536     E(BOND)=281.482    E(ANGL)=367.316    |
 | E(IMPR)=78.137     E(VDW )=15.738     E(CDIH)=33.954     E(NOE )=18.268     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1596.205        E(kin)=778.029       temperature=970.315    |
 | Etotal =818.175    grad(E)=66.536     E(BOND)=256.252    E(ANGL)=410.169    |
 | E(IMPR)=77.707     E(VDW )=13.513     E(CDIH)=30.262     E(NOE )=30.272     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1593.363        E(kin)=820.393       temperature=1023.149   |
 | Etotal =772.970    grad(E)=66.105     E(BOND)=281.717    E(ANGL)=357.773    |
 | E(IMPR)=67.445     E(VDW )=12.608     E(CDIH)=24.579     E(NOE )=28.848     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1592.660        E(kin)=758.889       temperature=946.444    |
 | Etotal =833.772    grad(E)=69.638     E(BOND)=311.069    E(ANGL)=378.389    |
 | E(IMPR)=83.841     E(VDW )=13.063     E(CDIH)=27.845     E(NOE )=19.565     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1608.467        E(kin)=835.571       temperature=1042.079   |
 | Etotal =772.895    grad(E)=66.680     E(BOND)=263.140    E(ANGL)=379.709    |
 | E(IMPR)=76.494     E(VDW )=13.893     E(CDIH)=26.995     E(NOE )=12.664     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1588.830        E(kin)=837.263       temperature=1044.189   |
 | Etotal =751.566    grad(E)=65.429     E(BOND)=274.470    E(ANGL)=341.387    |
 | E(IMPR)=74.307     E(VDW )=13.375     E(CDIH)=27.729     E(NOE )=20.299     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1595.116        E(kin)=833.872       temperature=1039.959   |
 | Etotal =761.244    grad(E)=61.772     E(BOND)=228.731    E(ANGL)=391.360    |
 | E(IMPR)=84.553     E(VDW )=13.147     E(CDIH)=29.582     E(NOE )=13.870     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1585.347        E(kin)=826.439       temperature=1030.689   |
 | Etotal =758.908    grad(E)=67.241     E(BOND)=252.126    E(ANGL)=374.966    |
 | E(IMPR)=82.739     E(VDW )=13.006     E(CDIH)=24.792     E(NOE )=11.278     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1616.591        E(kin)=819.442       temperature=1021.963   |
 | Etotal =797.148    grad(E)=66.104     E(BOND)=264.954    E(ANGL)=396.595    |
 | E(IMPR)=76.323     E(VDW )=13.579     E(CDIH)=36.458     E(NOE )=9.240      |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1616.890        E(kin)=766.795       temperature=956.304    |
 | Etotal =850.095    grad(E)=68.801     E(BOND)=291.436    E(ANGL)=393.145    |
 | E(IMPR)=97.512     E(VDW )=13.052     E(CDIH)=30.891     E(NOE )=24.060     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1600.110        E(kin)=796.418       temperature=993.248    |
 | Etotal =803.692    grad(E)=69.957     E(BOND)=321.172    E(ANGL)=353.637    |
 | E(IMPR)=76.611     E(VDW )=12.738     E(CDIH)=28.599     E(NOE )=10.936     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1587.092        E(kin)=792.805       temperature=988.742    |
 | Etotal =794.288    grad(E)=67.209     E(BOND)=268.822    E(ANGL)=389.725    |
 | E(IMPR)=81.180     E(VDW )=12.719     E(CDIH)=28.128     E(NOE )=13.714     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1612.061        E(kin)=793.551       temperature=989.673    |
 | Etotal =818.510    grad(E)=67.524     E(BOND)=274.505    E(ANGL)=371.513    |
 | E(IMPR)=96.642     E(VDW )=12.672     E(CDIH)=37.771     E(NOE )=25.407     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1586.269        E(kin)=832.349       temperature=1038.059   |
 | Etotal =753.920    grad(E)=63.691     E(BOND)=220.277    E(ANGL)=385.608    |
 | E(IMPR)=90.909     E(VDW )=13.295     E(CDIH)=29.253     E(NOE )=14.577     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1586.209        E(kin)=775.778       temperature=967.508    |
 | Etotal =810.431    grad(E)=69.540     E(BOND)=328.329    E(ANGL)=355.261    |
 | E(IMPR)=72.526     E(VDW )=13.271     E(CDIH)=29.608     E(NOE )=11.435     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1580.957        E(kin)=798.731       temperature=996.133    |
 | Etotal =782.226    grad(E)=65.427     E(BOND)=273.330    E(ANGL)=356.253    |
 | E(IMPR)=88.749     E(VDW )=13.534     E(CDIH)=34.414     E(NOE )=15.946     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1591.840        E(kin)=800.085       temperature=997.821    |
 | Etotal =791.755    grad(E)=67.595     E(BOND)=275.854    E(ANGL)=367.766    |
 | E(IMPR)=87.727     E(VDW )=13.890     E(CDIH)=34.539     E(NOE )=11.980     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1612.755        E(kin)=853.072       temperature=1063.904   |
 | Etotal =759.683    grad(E)=65.284     E(BOND)=262.828    E(ANGL)=350.189    |
 | E(IMPR)=72.794     E(VDW )=15.651     E(CDIH)=37.047     E(NOE )=21.173     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1603.432        E(kin)=795.686       temperature=992.335    |
 | Etotal =807.747    grad(E)=64.873     E(BOND)=241.646    E(ANGL)=409.012    |
 | E(IMPR)=91.635     E(VDW )=16.182     E(CDIH)=31.194     E(NOE )=18.079     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1611.609        E(kin)=825.624       temperature=1029.672   |
 | Etotal =785.986    grad(E)=63.164     E(BOND)=223.945    E(ANGL)=425.163    |
 | E(IMPR)=65.761     E(VDW )=17.435     E(CDIH)=34.821     E(NOE )=18.861     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1607.974        E(kin)=770.907       temperature=961.433    |
 | Etotal =837.067    grad(E)=70.792     E(BOND)=307.617    E(ANGL)=394.378    |
 | E(IMPR)=69.260     E(VDW )=17.149     E(CDIH)=38.176     E(NOE )=10.488     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1630.901        E(kin)=784.185       temperature=977.993    |
 | Etotal =846.716    grad(E)=68.676     E(BOND)=273.012    E(ANGL)=433.203    |
 | E(IMPR)=65.799     E(VDW )=17.062     E(CDIH)=41.361     E(NOE )=16.280     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1589.613        E(kin)=804.668       temperature=1003.538   |
 | Etotal =784.944    grad(E)=63.855     E(BOND)=250.981    E(ANGL)=392.324    |
 | E(IMPR)=72.156     E(VDW )=16.463     E(CDIH)=40.628     E(NOE )=12.393     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1608.879        E(kin)=805.278       temperature=1004.298   |
 | Etotal =803.601    grad(E)=66.345     E(BOND)=247.618    E(ANGL)=421.488    |
 | E(IMPR)=64.462     E(VDW )=15.757     E(CDIH)=39.792     E(NOE )=14.483     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1613.431        E(kin)=817.502       temperature=1019.544   |
 | Etotal =795.929    grad(E)=68.217     E(BOND)=275.632    E(ANGL)=373.549    |
 | E(IMPR)=86.432     E(VDW )=15.123     E(CDIH)=37.569     E(NOE )=7.624      |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1620.843        E(kin)=852.588       temperature=1063.300   |
 | Etotal =768.256    grad(E)=65.759     E(BOND)=244.112    E(ANGL)=388.370    |
 | E(IMPR)=77.476     E(VDW )=16.762     E(CDIH)=32.877     E(NOE )=8.659      |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1602.655        E(kin)=784.599       temperature=978.509    |
 | Etotal =818.056    grad(E)=66.559     E(BOND)=282.108    E(ANGL)=387.290    |
 | E(IMPR)=84.689     E(VDW )=16.981     E(CDIH)=33.457     E(NOE )=13.532     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1610.723        E(kin)=759.941       temperature=947.757    |
 | Etotal =850.782    grad(E)=70.812     E(BOND)=293.940    E(ANGL)=407.979    |
 | E(IMPR)=84.442     E(VDW )=16.743     E(CDIH)=31.486     E(NOE )=16.192     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1594.502        E(kin)=816.750       temperature=1018.606   |
 | Etotal =777.751    grad(E)=65.568     E(BOND)=274.961    E(ANGL)=354.157    |
 | E(IMPR)=81.325     E(VDW )=16.790     E(CDIH)=34.950     E(NOE )=15.568     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1583.500        E(kin)=859.171       temperature=1071.511   |
 | Etotal =724.328    grad(E)=64.541     E(BOND)=251.359    E(ANGL)=349.313    |
 | E(IMPR)=71.524     E(VDW )=15.768     E(CDIH)=24.251     E(NOE )=12.114     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1600.226        E(kin)=798.240       temperature=995.521    |
 | Etotal =801.986    grad(E)=67.946     E(BOND)=266.371    E(ANGL)=387.731    |
 | E(IMPR)=94.307     E(VDW )=17.266     E(CDIH)=21.373     E(NOE )=14.937     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1575.021        E(kin)=792.469       temperature=988.324    |
 | Etotal =782.552    grad(E)=66.906     E(BOND)=274.799    E(ANGL)=363.244    |
 | E(IMPR)=86.191     E(VDW )=19.287     E(CDIH)=22.805     E(NOE )=16.226     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1612.187        E(kin)=791.690       temperature=987.352    |
 | Etotal =820.497    grad(E)=69.877     E(BOND)=261.473    E(ANGL)=399.126    |
 | E(IMPR)=105.503    E(VDW )=21.119     E(CDIH)=28.032     E(NOE )=5.243      |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1632.425        E(kin)=783.801       temperature=977.513    |
 | Etotal =848.624    grad(E)=68.384     E(BOND)=277.989    E(ANGL)=396.588    |
 | E(IMPR)=107.238    E(VDW )=21.875     E(CDIH)=25.952     E(NOE )=18.983     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1618.366        E(kin)=781.475       temperature=974.613    |
 | Etotal =836.891    grad(E)=68.055     E(BOND)=278.060    E(ANGL)=371.370    |
 | E(IMPR)=105.063    E(VDW )=22.603     E(CDIH)=36.279     E(NOE )=23.517     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1611.534        E(kin)=846.596       temperature=1055.827   |
 | Etotal =764.938    grad(E)=64.526     E(BOND)=288.317    E(ANGL)=312.121    |
 | E(IMPR)=81.464     E(VDW )=21.892     E(CDIH)=46.089     E(NOE )=15.055     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1615.727        E(kin)=830.166       temperature=1035.337   |
 | Etotal =785.561    grad(E)=65.759     E(BOND)=265.066    E(ANGL)=386.451    |
 | E(IMPR)=76.359     E(VDW )=20.854     E(CDIH)=29.751     E(NOE )=7.081      |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1612.630        E(kin)=824.266       temperature=1027.979   |
 | Etotal =788.365    grad(E)=69.223     E(BOND)=302.995    E(ANGL)=326.672    |
 | E(IMPR)=96.539     E(VDW )=18.733     E(CDIH)=29.870     E(NOE )=13.555     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1649.683        E(kin)=831.486       temperature=1036.983   |
 | Etotal =818.197    grad(E)=69.188     E(BOND)=280.231    E(ANGL)=369.731    |
 | E(IMPR)=84.614     E(VDW )=16.777     E(CDIH)=47.295     E(NOE )=19.549     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1605.785        E(kin)=805.357       temperature=1004.397   |
 | Etotal =800.428    grad(E)=69.884     E(BOND)=270.199    E(ANGL)=360.925    |
 | E(IMPR)=96.422     E(VDW )=15.735     E(CDIH)=42.888     E(NOE )=14.259     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1615.014        E(kin)=851.863       temperature=1062.397   |
 | Etotal =763.151    grad(E)=66.386     E(BOND)=254.322    E(ANGL)=373.642    |
 | E(IMPR)=74.337     E(VDW )=15.423     E(CDIH)=34.985     E(NOE )=10.442     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1614.767        E(kin)=834.399       temperature=1040.617   |
 | Etotal =780.368    grad(E)=66.301     E(BOND)=259.308    E(ANGL)=363.924    |
 | E(IMPR)=86.056     E(VDW )=17.764     E(CDIH)=44.421     E(NOE )=8.894      |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1613.937        E(kin)=793.288       temperature=989.345    |
 | Etotal =820.649    grad(E)=68.578     E(BOND)=287.655    E(ANGL)=384.716    |
 | E(IMPR)=79.197     E(VDW )=19.592     E(CDIH)=36.011     E(NOE )=13.478     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1609.854        E(kin)=831.335       temperature=1036.795   |
 | Etotal =778.519    grad(E)=69.614     E(BOND)=291.345    E(ANGL)=346.894    |
 | E(IMPR)=63.013     E(VDW )=18.741     E(CDIH)=45.085     E(NOE )=13.441     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1624.124        E(kin)=774.044       temperature=965.345    |
 | Etotal =850.080    grad(E)=71.533     E(BOND)=271.952    E(ANGL)=421.453    |
 | E(IMPR)=87.231     E(VDW )=18.000     E(CDIH)=36.298     E(NOE )=15.146     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1624.641        E(kin)=811.656       temperature=1012.253   |
 | Etotal =812.985    grad(E)=70.607     E(BOND)=297.726    E(ANGL)=360.174    |
 | E(IMPR)=78.485     E(VDW )=18.089     E(CDIH)=42.092     E(NOE )=16.419     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1632.767        E(kin)=806.459       temperature=1005.771   |
 | Etotal =826.308    grad(E)=71.714     E(BOND)=302.291    E(ANGL)=357.578    |
 | E(IMPR)=87.300     E(VDW )=17.334     E(CDIH)=36.298     E(NOE )=25.507     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1649.503        E(kin)=785.009       temperature=979.019    |
 | Etotal =864.494    grad(E)=71.973     E(BOND)=321.751    E(ANGL)=395.810    |
 | E(IMPR)=64.596     E(VDW )=17.348     E(CDIH)=32.408     E(NOE )=32.581     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1650.490        E(kin)=810.445       temperature=1010.743   |
 | Etotal =840.045    grad(E)=71.239     E(BOND)=297.053    E(ANGL)=384.963    |
 | E(IMPR)=90.529     E(VDW )=18.289     E(CDIH)=30.512     E(NOE )=18.699     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2786.071        E(kin)=796.525       temperature=993.382    |
 | Etotal =1989.546   grad(E)=152.199    E(BOND)=284.551    E(ANGL)=932.896    |
 | E(IMPR)=707.041    E(VDW )=17.399     E(CDIH)=29.893     E(NOE )=17.765     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1832.571        E(kin)=823.735       temperature=1027.317   |
 | Etotal =1008.835   grad(E)=108.197    E(BOND)=312.077    E(ANGL)=461.995    |
 | E(IMPR)=162.309    E(VDW )=17.842     E(CDIH)=36.410     E(NOE )=18.202     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1729.542        E(kin)=856.277       temperature=1067.901   |
 | Etotal =873.265    grad(E)=95.295     E(BOND)=221.872    E(ANGL)=425.991    |
 | E(IMPR)=153.768    E(VDW )=18.284     E(CDIH)=35.067     E(NOE )=18.284     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1715.020        E(kin)=803.838       temperature=1002.503   |
 | Etotal =911.182    grad(E)=101.333    E(BOND)=276.943    E(ANGL)=432.659    |
 | E(IMPR)=134.304    E(VDW )=18.170     E(CDIH)=35.796     E(NOE )=13.310     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1700.991        E(kin)=800.948       temperature=998.897    |
 | Etotal =900.044    grad(E)=97.894     E(BOND)=238.017    E(ANGL)=439.702    |
 | E(IMPR)=141.221    E(VDW )=19.394     E(CDIH)=35.678     E(NOE )=26.032     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1757.934        E(kin)=789.753       temperature=984.937    |
 | Etotal =968.181    grad(E)=103.977    E(BOND)=289.159    E(ANGL)=474.381    |
 | E(IMPR)=119.171    E(VDW )=22.204     E(CDIH)=38.463     E(NOE )=24.804     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1745.239        E(kin)=821.992       temperature=1025.143   |
 | Etotal =923.247    grad(E)=104.057    E(BOND)=298.465    E(ANGL)=409.877    |
 | E(IMPR)=146.751    E(VDW )=22.739     E(CDIH)=29.254     E(NOE )=16.162     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1712.582        E(kin)=804.564       temperature=1003.408   |
 | Etotal =908.018    grad(E)=101.092    E(BOND)=315.949    E(ANGL)=393.068    |
 | E(IMPR)=135.804    E(VDW )=23.997     E(CDIH)=29.232     E(NOE )=9.967      |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1726.654        E(kin)=799.259       temperature=996.792    |
 | Etotal =927.395    grad(E)=101.344    E(BOND)=312.568    E(ANGL)=408.083    |
 | E(IMPR)=128.935    E(VDW )=23.845     E(CDIH)=35.047     E(NOE )=18.917     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1729.317        E(kin)=778.848       temperature=971.336    |
 | Etotal =950.469    grad(E)=109.863    E(BOND)=287.640    E(ANGL)=448.796    |
 | E(IMPR)=149.171    E(VDW )=22.305     E(CDIH)=32.729     E(NOE )=9.828      |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1713.827        E(kin)=830.188       temperature=1035.364   |
 | Etotal =883.640    grad(E)=100.254    E(BOND)=299.606    E(ANGL)=399.645    |
 | E(IMPR)=111.167    E(VDW )=21.796     E(CDIH)=36.794     E(NOE )=14.632     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1716.282        E(kin)=801.592       temperature=999.701    |
 | Etotal =914.691    grad(E)=108.249    E(BOND)=276.280    E(ANGL)=413.545    |
 | E(IMPR)=157.891    E(VDW )=20.889     E(CDIH)=30.598     E(NOE )=15.489     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1717.418        E(kin)=845.854       temperature=1054.902   |
 | Etotal =871.565    grad(E)=107.741    E(BOND)=284.492    E(ANGL)=374.188    |
 | E(IMPR)=142.352    E(VDW )=20.349     E(CDIH)=31.384     E(NOE )=18.800     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1744.774        E(kin)=754.610       temperature=941.107    |
 | Etotal =990.165    grad(E)=111.616    E(BOND)=311.231    E(ANGL)=457.087    |
 | E(IMPR)=139.323    E(VDW )=19.644     E(CDIH)=41.737     E(NOE )=21.143     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1733.725        E(kin)=793.568       temperature=989.695    |
 | Etotal =940.157    grad(E)=111.602    E(BOND)=314.831    E(ANGL)=417.044    |
 | E(IMPR)=134.372    E(VDW )=17.734     E(CDIH)=30.496     E(NOE )=25.680     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1745.764        E(kin)=775.090       temperature=966.649    |
 | Etotal =970.674    grad(E)=110.094    E(BOND)=309.024    E(ANGL)=443.722    |
 | E(IMPR)=144.516    E(VDW )=17.686     E(CDIH)=31.275     E(NOE )=24.451     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1730.187        E(kin)=836.562       temperature=1043.314   |
 | Etotal =893.624    grad(E)=103.738    E(BOND)=287.049    E(ANGL)=399.562    |
 | E(IMPR)=139.251    E(VDW )=17.145     E(CDIH)=31.884     E(NOE )=18.734     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1748.053        E(kin)=801.371       temperature=999.425    |
 | Etotal =946.683    grad(E)=107.088    E(BOND)=287.684    E(ANGL)=429.802    |
 | E(IMPR)=156.157    E(VDW )=15.995     E(CDIH)=39.329     E(NOE )=17.716     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1712.932        E(kin)=799.713       temperature=997.358    |
 | Etotal =913.219    grad(E)=103.574    E(BOND)=282.078    E(ANGL)=424.853    |
 | E(IMPR)=124.177    E(VDW )=15.741     E(CDIH)=35.333     E(NOE )=31.036     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1712.075        E(kin)=758.160       temperature=945.535    |
 | Etotal =953.916    grad(E)=107.675    E(BOND)=286.212    E(ANGL)=487.655    |
 | E(IMPR)=122.277    E(VDW )=15.425     E(CDIH)=24.545     E(NOE )=17.801     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1705.422        E(kin)=766.342       temperature=955.739    |
 | Etotal =939.080    grad(E)=105.187    E(BOND)=298.013    E(ANGL)=470.519    |
 | E(IMPR)=113.298    E(VDW )=13.033     E(CDIH)=26.732     E(NOE )=17.485     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1711.904        E(kin)=777.752       temperature=969.969    |
 | Etotal =934.152    grad(E)=104.791    E(BOND)=303.293    E(ANGL)=448.413    |
 | E(IMPR)=117.140    E(VDW )=13.839     E(CDIH)=34.265     E(NOE )=17.201     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1713.637        E(kin)=858.444       temperature=1070.603   |
 | Etotal =855.193    grad(E)=97.801     E(BOND)=254.962    E(ANGL)=400.679    |
 | E(IMPR)=124.478    E(VDW )=14.144     E(CDIH)=35.754     E(NOE )=25.176     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1716.140        E(kin)=817.502       temperature=1019.543   |
 | Etotal =898.638    grad(E)=100.680    E(BOND)=294.037    E(ANGL)=414.301    |
 | E(IMPR)=115.091    E(VDW )=14.029     E(CDIH)=36.614     E(NOE )=24.565     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1705.710        E(kin)=800.488       temperature=998.325    |
 | Etotal =905.221    grad(E)=105.087    E(BOND)=266.078    E(ANGL)=438.137    |
 | E(IMPR)=126.451    E(VDW )=13.819     E(CDIH)=34.604     E(NOE )=26.133     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1677.353        E(kin)=775.697       temperature=967.407    |
 | Etotal =901.656    grad(E)=103.890    E(BOND)=289.471    E(ANGL)=437.954    |
 | E(IMPR)=118.653    E(VDW )=14.786     E(CDIH)=23.604     E(NOE )=17.187     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1684.474        E(kin)=770.129       temperature=960.462    |
 | Etotal =914.345    grad(E)=103.107    E(BOND)=291.561    E(ANGL)=446.807    |
 | E(IMPR)=117.789    E(VDW )=15.990     E(CDIH)=22.408     E(NOE )=19.789     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1713.158        E(kin)=822.998       temperature=1026.398   |
 | Etotal =890.159    grad(E)=99.930     E(BOND)=304.115    E(ANGL)=410.683    |
 | E(IMPR)=104.910    E(VDW )=17.192     E(CDIH)=27.506     E(NOE )=25.753     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1706.895        E(kin)=823.160       temperature=1026.599   |
 | Etotal =883.735    grad(E)=101.645    E(BOND)=270.951    E(ANGL)=421.998    |
 | E(IMPR)=121.728    E(VDW )=17.054     E(CDIH)=26.542     E(NOE )=25.462     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1708.588        E(kin)=777.509       temperature=969.666    |
 | Etotal =931.080    grad(E)=105.649    E(BOND)=320.725    E(ANGL)=421.944    |
 | E(IMPR)=130.925    E(VDW )=15.888     E(CDIH)=23.187     E(NOE )=18.410     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1699.439        E(kin)=810.479       temperature=1010.785   |
 | Etotal =888.960    grad(E)=97.900     E(BOND)=285.636    E(ANGL)=433.890    |
 | E(IMPR)=110.895    E(VDW )=14.355     E(CDIH)=20.434     E(NOE )=23.749     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1704.390        E(kin)=809.443       temperature=1009.492   |
 | Etotal =894.947    grad(E)=102.800    E(BOND)=340.144    E(ANGL)=380.747    |
 | E(IMPR)=97.600     E(VDW )=16.174     E(CDIH)=34.651     E(NOE )=25.631     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1704.675        E(kin)=786.440       temperature=980.805    |
 | Etotal =918.235    grad(E)=106.267    E(BOND)=318.724    E(ANGL)=419.216    |
 | E(IMPR)=113.703    E(VDW )=17.050     E(CDIH)=29.658     E(NOE )=19.883     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1712.916        E(kin)=809.716       temperature=1009.833   |
 | Etotal =903.200    grad(E)=103.666    E(BOND)=270.830    E(ANGL)=445.986    |
 | E(IMPR)=113.647    E(VDW )=16.153     E(CDIH)=29.031     E(NOE )=27.552     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1699.414        E(kin)=814.580       temperature=1015.899   |
 | Etotal =884.834    grad(E)=103.612    E(BOND)=293.832    E(ANGL)=378.176    |
 | E(IMPR)=125.748    E(VDW )=16.895     E(CDIH)=44.185     E(NOE )=25.999     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1702.391        E(kin)=806.449       temperature=1005.759   |
 | Etotal =895.942    grad(E)=99.858     E(BOND)=327.875    E(ANGL)=387.778    |
 | E(IMPR)=108.667    E(VDW )=16.092     E(CDIH)=33.604     E(NOE )=21.926     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1717.637        E(kin)=804.868       temperature=1003.787   |
 | Etotal =912.769    grad(E)=105.865    E(BOND)=284.161    E(ANGL)=410.901    |
 | E(IMPR)=145.882    E(VDW )=16.433     E(CDIH)=36.206     E(NOE )=19.187     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1722.722        E(kin)=834.537       temperature=1040.789   |
 | Etotal =888.185    grad(E)=103.820    E(BOND)=302.651    E(ANGL)=396.980    |
 | E(IMPR)=106.279    E(VDW )=17.321     E(CDIH)=42.595     E(NOE )=22.358     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1758.733        E(kin)=762.820       temperature=951.347    |
 | Etotal =995.913    grad(E)=114.836    E(BOND)=322.666    E(ANGL)=414.822    |
 | E(IMPR)=175.342    E(VDW )=18.595     E(CDIH)=41.476     E(NOE )=23.013     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1753.392        E(kin)=809.797       temperature=1009.933   |
 | Etotal =943.596    grad(E)=109.659    E(BOND)=307.555    E(ANGL)=420.499    |
 | E(IMPR)=132.113    E(VDW )=20.148     E(CDIH)=41.018     E(NOE )=22.263     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1724.115        E(kin)=794.529       temperature=990.892    |
 | Etotal =929.586    grad(E)=104.694    E(BOND)=319.904    E(ANGL)=411.138    |
 | E(IMPR)=121.327    E(VDW )=18.670     E(CDIH)=40.609     E(NOE )=17.938     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1718.333        E(kin)=833.738       temperature=1039.792   |
 | Etotal =884.595    grad(E)=100.790    E(BOND)=268.945    E(ANGL)=418.644    |
 | E(IMPR)=120.469    E(VDW )=19.561     E(CDIH)=39.995     E(NOE )=16.982     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1708.766        E(kin)=848.128       temperature=1057.739   |
 | Etotal =860.638    grad(E)=95.649     E(BOND)=294.298    E(ANGL)=402.827    |
 | E(IMPR)=93.421     E(VDW )=20.707     E(CDIH)=37.518     E(NOE )=11.867     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1712.318        E(kin)=774.490       temperature=965.901    |
 | Etotal =937.829    grad(E)=100.845    E(BOND)=319.331    E(ANGL)=420.721    |
 | E(IMPR)=116.109    E(VDW )=22.800     E(CDIH)=39.204     E(NOE )=19.664     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1735.993        E(kin)=800.114       temperature=997.858    |
 | Etotal =935.879    grad(E)=104.100    E(BOND)=324.111    E(ANGL)=407.753    |
 | E(IMPR)=108.264    E(VDW )=23.584     E(CDIH)=36.037     E(NOE )=36.129     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1750.160        E(kin)=814.136       temperature=1015.346   |
 | Etotal =936.024    grad(E)=103.849    E(BOND)=288.994    E(ANGL)=437.567    |
 | E(IMPR)=123.976    E(VDW )=25.137     E(CDIH)=33.905     E(NOE )=26.445     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1733.834        E(kin)=777.001       temperature=969.032    |
 | Etotal =956.833    grad(E)=106.241    E(BOND)=292.937    E(ANGL)=471.512    |
 | E(IMPR)=112.844    E(VDW )=25.320     E(CDIH)=34.948     E(NOE )=19.273     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1729.736        E(kin)=787.935       temperature=982.669    |
 | Etotal =941.801    grad(E)=100.224    E(BOND)=287.001    E(ANGL)=472.304    |
 | E(IMPR)=102.292    E(VDW )=26.117     E(CDIH)=36.124     E(NOE )=17.963     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1728.825        E(kin)=851.411       temperature=1061.833   |
 | Etotal =877.414    grad(E)=100.577    E(BOND)=310.296    E(ANGL)=377.915    |
 | E(IMPR)=108.739    E(VDW )=26.563     E(CDIH)=42.017     E(NOE )=11.885     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1751.032        E(kin)=794.998       temperature=991.478    |
 | Etotal =956.034    grad(E)=102.748    E(BOND)=324.011    E(ANGL)=433.047    |
 | E(IMPR)=111.666    E(VDW )=27.825     E(CDIH)=42.438     E(NOE )=17.048     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1763.987        E(kin)=805.061       temperature=1004.028   |
 | Etotal =958.926    grad(E)=105.834    E(BOND)=322.511    E(ANGL)=437.461    |
 | E(IMPR)=120.150    E(VDW )=27.296     E(CDIH)=33.756     E(NOE )=17.751     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1773.653        E(kin)=777.543       temperature=969.708    |
 | Etotal =996.110    grad(E)=109.810    E(BOND)=339.400    E(ANGL)=450.532    |
 | E(IMPR)=108.406    E(VDW )=27.961     E(CDIH)=41.806     E(NOE )=28.005     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1734.142        E(kin)=779.122       temperature=971.678    |
 | Etotal =955.020    grad(E)=105.515    E(BOND)=325.073    E(ANGL)=449.365    |
 | E(IMPR)=95.296     E(VDW )=28.907     E(CDIH)=40.284     E(NOE )=16.095     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1754.212        E(kin)=793.512       temperature=989.624    |
 | Etotal =960.700    grad(E)=108.846    E(BOND)=299.545    E(ANGL)=445.288    |
 | E(IMPR)=121.837    E(VDW )=26.851     E(CDIH)=28.420     E(NOE )=38.758     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1763.002        E(kin)=782.328       temperature=975.676    |
 | Etotal =980.674    grad(E)=108.891    E(BOND)=297.133    E(ANGL)=457.766    |
 | E(IMPR)=143.695    E(VDW )=25.103     E(CDIH)=28.385     E(NOE )=28.592     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1736.849        E(kin)=809.773       temperature=1009.904   |
 | Etotal =927.076    grad(E)=104.967    E(BOND)=292.964    E(ANGL)=439.051    |
 | E(IMPR)=102.283    E(VDW )=24.414     E(CDIH)=40.717     E(NOE )=27.647     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1739.545        E(kin)=784.228       temperature=978.046    |
 | Etotal =955.318    grad(E)=106.989    E(BOND)=324.778    E(ANGL)=445.250    |
 | E(IMPR)=109.249    E(VDW )=24.114     E(CDIH)=35.163     E(NOE )=16.763     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1753.925        E(kin)=799.410       temperature=996.980    |
 | Etotal =954.516    grad(E)=103.409    E(BOND)=283.418    E(ANGL)=471.302    |
 | E(IMPR)=114.077    E(VDW )=22.556     E(CDIH)=36.248     E(NOE )=26.915     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1760.685        E(kin)=791.309       temperature=986.877    |
 | Etotal =969.376    grad(E)=110.367    E(BOND)=299.589    E(ANGL)=485.566    |
 | E(IMPR)=104.539    E(VDW )=23.995     E(CDIH)=42.921     E(NOE )=12.766     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1755.412        E(kin)=839.740       temperature=1047.277   |
 | Etotal =915.672    grad(E)=103.982    E(BOND)=287.707    E(ANGL)=435.276    |
 | E(IMPR)=116.615    E(VDW )=22.994     E(CDIH)=40.324     E(NOE )=12.755     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1730.562        E(kin)=807.090       temperature=1006.559   |
 | Etotal =923.472    grad(E)=103.766    E(BOND)=312.603    E(ANGL)=443.634    |
 | E(IMPR)=90.958     E(VDW )=21.360     E(CDIH)=36.672     E(NOE )=18.245     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1741.253        E(kin)=817.619       temperature=1019.689   |
 | Etotal =923.634    grad(E)=104.690    E(BOND)=333.881    E(ANGL)=415.632    |
 | E(IMPR)=104.424    E(VDW )=19.508     E(CDIH)=33.590     E(NOE )=16.599     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1711.183        E(kin)=836.920       temperature=1043.761   |
 | Etotal =874.263    grad(E)=101.451    E(BOND)=270.062    E(ANGL)=415.124    |
 | E(IMPR)=120.882    E(VDW )=19.530     E(CDIH)=34.998     E(NOE )=13.666     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1728.390        E(kin)=859.294       temperature=1071.664   |
 | Etotal =869.096    grad(E)=102.388    E(BOND)=304.865    E(ANGL)=367.724    |
 | E(IMPR)=117.029    E(VDW )=18.290     E(CDIH)=38.845     E(NOE )=22.342     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1711.345        E(kin)=827.055       temperature=1031.458   |
 | Etotal =884.290    grad(E)=101.377    E(BOND)=338.135    E(ANGL)=364.607    |
 | E(IMPR)=112.050    E(VDW )=16.934     E(CDIH)=28.535     E(NOE )=24.030     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1739.154        E(kin)=750.582       temperature=936.084    |
 | Etotal =988.573    grad(E)=112.817    E(BOND)=322.914    E(ANGL)=458.271    |
 | E(IMPR)=139.355    E(VDW )=17.323     E(CDIH)=31.612     E(NOE )=19.098     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1724.663        E(kin)=837.405       temperature=1044.366   |
 | Etotal =887.258    grad(E)=103.264    E(BOND)=290.405    E(ANGL)=430.407    |
 | E(IMPR)=98.184     E(VDW )=16.800     E(CDIH)=34.582     E(NOE )=16.879     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1726.571        E(kin)=810.441       temperature=1010.738   |
 | Etotal =916.129    grad(E)=104.054    E(BOND)=317.564    E(ANGL)=388.183    |
 | E(IMPR)=145.501    E(VDW )=15.820     E(CDIH)=27.510     E(NOE )=21.552     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1717.604        E(kin)=806.986       temperature=1006.428   |
 | Etotal =910.618    grad(E)=103.804    E(BOND)=298.965    E(ANGL)=411.433    |
 | E(IMPR)=132.098    E(VDW )=15.479     E(CDIH)=32.419     E(NOE )=20.225     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1703.211        E(kin)=825.663       temperature=1029.721   |
 | Etotal =877.548    grad(E)=101.711    E(BOND)=267.855    E(ANGL)=404.121    |
 | E(IMPR)=142.074    E(VDW )=15.272     E(CDIH)=30.224     E(NOE )=18.002     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1711.017        E(kin)=819.260       temperature=1021.736   |
 | Etotal =891.757    grad(E)=105.650    E(BOND)=301.025    E(ANGL)=405.153    |
 | E(IMPR)=128.079    E(VDW )=15.733     E(CDIH)=25.480     E(NOE )=16.287     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1692.442        E(kin)=803.303       temperature=1001.835   |
 | Etotal =889.139    grad(E)=97.095     E(BOND)=277.330    E(ANGL)=417.809    |
 | E(IMPR)=126.024    E(VDW )=16.041     E(CDIH)=27.738     E(NOE )=24.196     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1707.270        E(kin)=811.747       temperature=1012.366   |
 | Etotal =895.523    grad(E)=99.967     E(BOND)=297.162    E(ANGL)=393.098    |
 | E(IMPR)=147.622    E(VDW )=16.695     E(CDIH)=30.849     E(NOE )=10.097     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1699.354        E(kin)=811.151       temperature=1011.623   |
 | Etotal =888.202    grad(E)=101.626    E(BOND)=289.653    E(ANGL)=434.300    |
 | E(IMPR)=97.984     E(VDW )=17.990     E(CDIH)=27.097     E(NOE )=21.178     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1715.280        E(kin)=752.055       temperature=937.922    |
 | Etotal =963.225    grad(E)=104.861    E(BOND)=344.397    E(ANGL)=417.861    |
 | E(IMPR)=130.485    E(VDW )=15.831     E(CDIH)=26.503     E(NOE )=28.148     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1703.868        E(kin)=804.603       temperature=1003.457   |
 | Etotal =899.265    grad(E)=98.324     E(BOND)=295.305    E(ANGL)=416.478    |
 | E(IMPR)=114.239    E(VDW )=16.850     E(CDIH)=31.685     E(NOE )=24.707     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1717.777        E(kin)=791.402       temperature=986.993    |
 | Etotal =926.375    grad(E)=100.559    E(BOND)=323.890    E(ANGL)=404.894    |
 | E(IMPR)=126.637    E(VDW )=15.955     E(CDIH)=32.605     E(NOE )=22.395     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1731.239        E(kin)=822.392       temperature=1025.642   |
 | Etotal =908.847    grad(E)=100.017    E(BOND)=302.118    E(ANGL)=406.227    |
 | E(IMPR)=131.329    E(VDW )=15.675     E(CDIH)=30.657     E(NOE )=22.840     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1719.336        E(kin)=796.091       temperature=992.840    |
 | Etotal =923.245    grad(E)=100.308    E(BOND)=305.635    E(ANGL)=413.616    |
 | E(IMPR)=134.386    E(VDW )=15.632     E(CDIH)=29.192     E(NOE )=24.784     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1709.138        E(kin)=852.906       temperature=1063.698   |
 | Etotal =856.231    grad(E)=99.174     E(BOND)=265.131    E(ANGL)=407.931    |
 | E(IMPR)=126.273    E(VDW )=16.525     E(CDIH)=27.054     E(NOE )=13.317     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1711.709        E(kin)=766.955       temperature=956.504    |
 | Etotal =944.754    grad(E)=103.526    E(BOND)=353.716    E(ANGL)=426.473    |
 | E(IMPR)=97.628     E(VDW )=16.798     E(CDIH)=28.937     E(NOE )=21.201     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1714.415        E(kin)=829.064       temperature=1033.962   |
 | Etotal =885.351    grad(E)=101.209    E(BOND)=279.001    E(ANGL)=421.091    |
 | E(IMPR)=116.777    E(VDW )=16.803     E(CDIH)=32.301     E(NOE )=19.378     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1708.255        E(kin)=829.627       temperature=1034.665   |
 | Etotal =878.628    grad(E)=98.760     E(BOND)=351.208    E(ANGL)=366.505    |
 | E(IMPR)=100.043    E(VDW )=16.179     E(CDIH)=32.290     E(NOE )=12.403     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1707.448        E(kin)=782.241       temperature=975.568    |
 | Etotal =925.207    grad(E)=100.477    E(BOND)=272.564    E(ANGL)=449.199    |
 | E(IMPR)=130.311    E(VDW )=15.922     E(CDIH)=32.922     E(NOE )=24.288     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1702.579        E(kin)=832.506       temperature=1038.255   |
 | Etotal =870.073    grad(E)=96.178     E(BOND)=267.018    E(ANGL)=403.614    |
 | E(IMPR)=117.248    E(VDW )=16.960     E(CDIH)=39.840     E(NOE )=25.392     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1721.917        E(kin)=809.329       temperature=1009.351   |
 | Etotal =912.587    grad(E)=98.181     E(BOND)=302.451    E(ANGL)=430.890    |
 | E(IMPR)=104.177    E(VDW )=18.035     E(CDIH)=34.803     E(NOE )=22.230     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1722.004        E(kin)=837.556       temperature=1044.553   |
 | Etotal =884.448    grad(E)=97.378     E(BOND)=306.852    E(ANGL)=405.290    |
 | E(IMPR)=100.782    E(VDW )=18.957     E(CDIH)=31.651     E(NOE )=20.916     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1729.640        E(kin)=795.861       temperature=992.553    |
 | Etotal =933.780    grad(E)=101.718    E(BOND)=323.173    E(ANGL)=429.407    |
 | E(IMPR)=102.899    E(VDW )=18.528     E(CDIH)=39.225     E(NOE )=20.548     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1708.278        E(kin)=792.468       temperature=988.322    |
 | Etotal =915.810    grad(E)=99.230     E(BOND)=291.515    E(ANGL)=410.950    |
 | E(IMPR)=140.750    E(VDW )=16.736     E(CDIH)=43.655     E(NOE )=12.204     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1720.341        E(kin)=849.473       temperature=1059.416   |
 | Etotal =870.867    grad(E)=98.010     E(BOND)=272.144    E(ANGL)=408.014    |
 | E(IMPR)=115.580    E(VDW )=16.703     E(CDIH)=39.163     E(NOE )=19.263     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1725.584        E(kin)=783.340       temperature=976.939    |
 | Etotal =942.244    grad(E)=101.745    E(BOND)=283.956    E(ANGL)=442.903    |
 | E(IMPR)=130.611    E(VDW )=17.237     E(CDIH)=44.359     E(NOE )=23.178     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1721.114        E(kin)=764.377       temperature=953.289    |
 | Etotal =956.737    grad(E)=98.568     E(BOND)=289.528    E(ANGL)=444.908    |
 | E(IMPR)=135.281    E(VDW )=17.861     E(CDIH)=44.485     E(NOE )=24.674     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1725.260        E(kin)=772.320       temperature=963.195    |
 | Etotal =952.940    grad(E)=99.819     E(BOND)=332.006    E(ANGL)=413.874    |
 | E(IMPR)=118.424    E(VDW )=18.688     E(CDIH)=40.723     E(NOE )=29.225     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1732.423        E(kin)=811.729       temperature=1012.343   |
 | Etotal =920.694    grad(E)=103.700    E(BOND)=305.479    E(ANGL)=388.899    |
 | E(IMPR)=148.830    E(VDW )=17.980     E(CDIH)=34.978     E(NOE )=24.528     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1739.335        E(kin)=786.947       temperature=981.437    |
 | Etotal =952.388    grad(E)=104.843    E(BOND)=318.596    E(ANGL)=426.540    |
 | E(IMPR)=133.727    E(VDW )=18.275     E(CDIH)=34.727     E(NOE )=20.523     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1716.438        E(kin)=805.292       temperature=1004.316   |
 | Etotal =911.146    grad(E)=97.940     E(BOND)=303.336    E(ANGL)=414.294    |
 | E(IMPR)=123.503    E(VDW )=17.927     E(CDIH)=34.619     E(NOE )=17.466     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1730.929        E(kin)=806.586       temperature=1005.929   |
 | Etotal =924.344    grad(E)=101.806    E(BOND)=308.709    E(ANGL)=431.394    |
 | E(IMPR)=110.640    E(VDW )=17.928     E(CDIH)=37.781     E(NOE )=17.892     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1697.576        E(kin)=800.142       temperature=997.893    |
 | Etotal =897.435    grad(E)=96.705     E(BOND)=335.894    E(ANGL)=395.701    |
 | E(IMPR)=109.651    E(VDW )=16.965     E(CDIH)=25.450     E(NOE )=13.773     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1706.067        E(kin)=801.163       temperature=999.166    |
 | Etotal =904.904    grad(E)=97.673     E(BOND)=319.000    E(ANGL)=411.946    |
 | E(IMPR)=111.364    E(VDW )=18.261     E(CDIH)=25.349     E(NOE )=18.984     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1711.999        E(kin)=776.011       temperature=967.797    |
 | Etotal =935.989    grad(E)=100.128    E(BOND)=318.665    E(ANGL)=447.970    |
 | E(IMPR)=108.296    E(VDW )=19.012     E(CDIH)=22.197     E(NOE )=19.849     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1711.000        E(kin)=800.473       temperature=998.305    |
 | Etotal =910.527    grad(E)=98.038     E(BOND)=275.736    E(ANGL)=439.564    |
 | E(IMPR)=119.910    E(VDW )=18.848     E(CDIH)=24.549     E(NOE )=31.920     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1721.826        E(kin)=833.785       temperature=1039.850   |
 | Etotal =888.041    grad(E)=97.834     E(BOND)=281.216    E(ANGL)=432.965    |
 | E(IMPR)=101.533    E(VDW )=18.283     E(CDIH)=28.728     E(NOE )=25.316     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1710.429        E(kin)=831.554       temperature=1037.068   |
 | Etotal =878.875    grad(E)=97.215     E(BOND)=294.308    E(ANGL)=432.924    |
 | E(IMPR)=89.003     E(VDW )=18.675     E(CDIH)=28.141     E(NOE )=15.824     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1733.965        E(kin)=790.626       temperature=986.026    |
 | Etotal =943.338    grad(E)=103.542    E(BOND)=311.414    E(ANGL)=426.796    |
 | E(IMPR)=139.686    E(VDW )=19.046     E(CDIH)=29.032     E(NOE )=17.363     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1721.927        E(kin)=809.902       temperature=1010.065   |
 | Etotal =912.025    grad(E)=97.143     E(BOND)=327.882    E(ANGL)=413.821    |
 | E(IMPR)=97.375     E(VDW )=18.857     E(CDIH)=35.729     E(NOE )=18.360     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1711.134        E(kin)=831.046       temperature=1036.434   |
 | Etotal =880.088    grad(E)=98.404     E(BOND)=271.155    E(ANGL)=430.669    |
 | E(IMPR)=118.204    E(VDW )=16.209     E(CDIH)=26.376     E(NOE )=17.475     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1730.111        E(kin)=840.717       temperature=1048.495   |
 | Etotal =889.395    grad(E)=97.381     E(BOND)=320.898    E(ANGL)=409.111    |
 | E(IMPR)=94.720     E(VDW )=14.621     E(CDIH)=31.028     E(NOE )=19.016     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1711.534        E(kin)=828.692       temperature=1033.499   |
 | Etotal =882.842    grad(E)=97.110     E(BOND)=313.512    E(ANGL)=397.484    |
 | E(IMPR)=104.392    E(VDW )=14.980     E(CDIH)=29.275     E(NOE )=23.199     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1729.882        E(kin)=804.004       temperature=1002.710   |
 | Etotal =925.878    grad(E)=103.186    E(BOND)=350.671    E(ANGL)=392.518    |
 | E(IMPR)=118.011    E(VDW )=15.406     E(CDIH)=31.380     E(NOE )=17.891     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1721.908        E(kin)=826.899       temperature=1031.263   |
 | Etotal =895.009    grad(E)=96.264     E(BOND)=327.713    E(ANGL)=418.313    |
 | E(IMPR)=94.649     E(VDW )=15.563     E(CDIH)=23.933     E(NOE )=14.838     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1705.434        E(kin)=848.286       temperature=1057.935   |
 | Etotal =857.148    grad(E)=95.290     E(BOND)=285.208    E(ANGL)=415.552    |
 | E(IMPR)=99.108     E(VDW )=15.704     E(CDIH)=25.817     E(NOE )=15.759     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1707.370        E(kin)=796.319       temperature=993.125    |
 | Etotal =911.051    grad(E)=97.097     E(BOND)=311.570    E(ANGL)=414.482    |
 | E(IMPR)=121.805    E(VDW )=15.244     E(CDIH)=27.618     E(NOE )=20.333     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1705.403        E(kin)=843.642       temperature=1052.144   |
 | Etotal =861.761    grad(E)=92.323     E(BOND)=303.871    E(ANGL)=396.138    |
 | E(IMPR)=97.786     E(VDW )=15.581     E(CDIH)=30.173     E(NOE )=18.213     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1697.947        E(kin)=804.149       temperature=1002.890   |
 | Etotal =893.797    grad(E)=97.066     E(BOND)=323.603    E(ANGL)=400.229    |
 | E(IMPR)=109.067    E(VDW )=15.203     E(CDIH)=31.488     E(NOE )=14.208     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1706.443        E(kin)=799.195       temperature=996.711    |
 | Etotal =907.248    grad(E)=97.200     E(BOND)=320.909    E(ANGL)=410.371    |
 | E(IMPR)=105.176    E(VDW )=14.652     E(CDIH)=31.468     E(NOE )=24.672     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1708.512        E(kin)=808.758       temperature=1008.639   |
 | Etotal =899.753    grad(E)=97.474     E(BOND)=303.167    E(ANGL)=414.948    |
 | E(IMPR)=113.217    E(VDW )=14.568     E(CDIH)=38.166     E(NOE )=15.687     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1720.714        E(kin)=784.130       temperature=977.924    |
 | Etotal =936.584    grad(E)=99.922     E(BOND)=296.386    E(ANGL)=472.323    |
 | E(IMPR)=110.398    E(VDW )=14.494     E(CDIH)=30.407     E(NOE )=12.576     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1717.987        E(kin)=758.426       temperature=945.867    |
 | Etotal =959.561    grad(E)=99.942     E(BOND)=353.414    E(ANGL)=438.473    |
 | E(IMPR)=96.224     E(VDW )=14.875     E(CDIH)=33.019     E(NOE )=23.556     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1718.152        E(kin)=793.544       temperature=989.665    |
 | Etotal =924.608    grad(E)=100.260    E(BOND)=353.433    E(ANGL)=396.037    |
 | E(IMPR)=119.501    E(VDW )=16.935     E(CDIH)=28.122     E(NOE )=10.580     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1713.499        E(kin)=828.723       temperature=1033.538   |
 | Etotal =884.776    grad(E)=99.458     E(BOND)=303.891    E(ANGL)=413.375    |
 | E(IMPR)=100.610    E(VDW )=16.973     E(CDIH)=29.753     E(NOE )=20.173     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1730.691        E(kin)=760.405       temperature=948.335    |
 | Etotal =970.286    grad(E)=104.522    E(BOND)=326.783    E(ANGL)=479.761    |
 | E(IMPR)=94.680     E(VDW )=18.269     E(CDIH)=35.307     E(NOE )=15.486     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1730.508        E(kin)=796.669       temperature=993.562    |
 | Etotal =933.839    grad(E)=101.258    E(BOND)=315.932    E(ANGL)=414.248    |
 | E(IMPR)=130.230    E(VDW )=18.094     E(CDIH)=40.077     E(NOE )=15.256     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1741.684        E(kin)=803.577       temperature=1002.177   |
 | Etotal =938.107    grad(E)=101.825    E(BOND)=342.642    E(ANGL)=407.842    |
 | E(IMPR)=117.185    E(VDW )=18.884     E(CDIH)=37.049     E(NOE )=14.506     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1709.365        E(kin)=800.154       temperature=997.907    |
 | Etotal =909.212    grad(E)=100.429    E(BOND)=300.019    E(ANGL)=421.363    |
 | E(IMPR)=123.298    E(VDW )=17.832     E(CDIH)=33.141     E(NOE )=13.558     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1708.719        E(kin)=794.418       temperature=990.754    |
 | Etotal =914.301    grad(E)=97.662     E(BOND)=309.996    E(ANGL)=409.895    |
 | E(IMPR)=140.452    E(VDW )=16.668     E(CDIH)=26.737     E(NOE )=10.555     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1722.879        E(kin)=784.671       temperature=978.598    |
 | Etotal =938.208    grad(E)=99.672     E(BOND)=300.981    E(ANGL)=459.997    |
 | E(IMPR)=116.300    E(VDW )=16.776     E(CDIH)=31.266     E(NOE )=12.889     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1705.806        E(kin)=810.962       temperature=1011.387   |
 | Etotal =894.844    grad(E)=95.941     E(BOND)=317.718    E(ANGL)=394.764    |
 | E(IMPR)=111.636    E(VDW )=15.113     E(CDIH)=32.877     E(NOE )=22.736     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1716.109        E(kin)=805.263       temperature=1004.279   |
 | Etotal =910.846    grad(E)=98.271     E(BOND)=301.718    E(ANGL)=430.527    |
 | E(IMPR)=114.694    E(VDW )=15.144     E(CDIH)=31.537     E(NOE )=17.227     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1730.504        E(kin)=818.475       temperature=1020.757   |
 | Etotal =912.029    grad(E)=101.370    E(BOND)=312.222    E(ANGL)=393.750    |
 | E(IMPR)=144.349    E(VDW )=15.720     E(CDIH)=28.036     E(NOE )=17.951     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1711.797        E(kin)=807.314       temperature=1006.838   |
 | Etotal =904.483    grad(E)=100.182    E(BOND)=322.407    E(ANGL)=397.470    |
 | E(IMPR)=121.569    E(VDW )=14.299     E(CDIH)=25.889     E(NOE )=22.849     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1719.802        E(kin)=774.706       temperature=966.171    |
 | Etotal =945.095    grad(E)=98.324     E(BOND)=351.987    E(ANGL)=423.986    |
 | E(IMPR)=110.020    E(VDW )=14.744     E(CDIH)=24.853     E(NOE )=19.506     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1714.378        E(kin)=764.321       temperature=953.219    |
 | Etotal =950.057    grad(E)=99.213     E(BOND)=295.057    E(ANGL)=478.219    |
 | E(IMPR)=113.008    E(VDW )=15.443     E(CDIH)=31.158     E(NOE )=17.172     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1706.315        E(kin)=798.533       temperature=995.886    |
 | Etotal =907.782    grad(E)=97.141     E(BOND)=314.485    E(ANGL)=392.170    |
 | E(IMPR)=143.844    E(VDW )=14.954     E(CDIH)=28.878     E(NOE )=13.451     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1710.733        E(kin)=797.784       temperature=994.952    |
 | Etotal =912.949    grad(E)=99.846     E(BOND)=297.036    E(ANGL)=449.541    |
 | E(IMPR)=104.149    E(VDW )=14.191     E(CDIH)=31.482     E(NOE )=16.550     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2970.252        E(kin)=753.972       temperature=940.312    |
 | Etotal =2216.281   grad(E)=113.153    E(BOND)=332.347    E(ANGL)=435.159    |
 | E(IMPR)=114.199    E(VDW )=8.721      E(CDIH)=1299.081   E(NOE )=26.774     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1579.997        E(kin)=736.925       temperature=919.052    |
 | Etotal =843.072    grad(E)=77.352     E(BOND)=215.840    E(ANGL)=339.056    |
 | E(IMPR)=110.874    E(VDW )=10.860     E(CDIH)=67.103     E(NOE )=99.339     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967423     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1583.597        E(kin)=736.925       temperature=919.052    |
 | Etotal =846.672    grad(E)=77.353     E(BOND)=215.840    E(ANGL)=339.056    |
 | E(IMPR)=110.874    E(VDW )=14.460     E(CDIH)=67.103     E(NOE )=99.339     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1454.121        E(kin)=760.450       temperature=948.391    |
 | Etotal =693.672    grad(E)=75.298     E(BOND)=211.607    E(ANGL)=299.263    |
 | E(IMPR)=74.566     E(VDW )=9.248      E(CDIH)=33.389     E(NOE )=65.600     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05377     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1456.959        E(kin)=760.450       temperature=948.391    |
 | Etotal =696.510    grad(E)=75.301     E(BOND)=211.607    E(ANGL)=299.263    |
 | E(IMPR)=74.566     E(VDW )=12.086     E(CDIH)=33.389     E(NOE )=65.600     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1377.334        E(kin)=658.881       temperature=821.720    |
 | Etotal =718.453    grad(E)=73.875     E(BOND)=190.412    E(ANGL)=359.532    |
 | E(IMPR)=85.584     E(VDW )=18.237     E(CDIH)=19.013     E(NOE )=45.675     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.966729     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1383.431        E(kin)=658.881       temperature=821.720    |
 | Etotal =724.550    grad(E)=73.877     E(BOND)=190.412    E(ANGL)=359.532    |
 | E(IMPR)=85.584     E(VDW )=24.334     E(CDIH)=19.013     E(NOE )=45.675     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1384.168        E(kin)=591.252       temperature=737.377    |
 | Etotal =792.916    grad(E)=75.668     E(BOND)=167.477    E(ANGL)=429.227    |
 | E(IMPR)=76.697     E(VDW )=28.395     E(CDIH)=58.551     E(NOE )=32.569     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.921721     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1394.016        E(kin)=591.252       temperature=737.377    |
 | Etotal =802.764    grad(E)=75.674     E(BOND)=167.477    E(ANGL)=429.227    |
 | E(IMPR)=76.697     E(VDW )=38.243     E(CDIH)=58.551     E(NOE )=32.569     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1269.460        E(kin)=571.357       temperature=712.565    |
 | Etotal =698.103    grad(E)=75.160     E(BOND)=222.220    E(ANGL)=283.980    |
 | E(IMPR)=84.264     E(VDW )=22.215     E(CDIH)=39.321     E(NOE )=46.103     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.950087     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1276.207        E(kin)=571.357       temperature=712.565    |
 | Etotal =704.850    grad(E)=75.162     E(BOND)=222.220    E(ANGL)=283.980    |
 | E(IMPR)=84.264     E(VDW )=28.962     E(CDIH)=39.321     E(NOE )=46.103     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1206.763        E(kin)=565.017       temperature=704.658    |
 | Etotal =641.747    grad(E)=74.461     E(BOND)=186.482    E(ANGL)=289.216    |
 | E(IMPR)=60.085     E(VDW )=17.371     E(CDIH)=21.361     E(NOE )=67.232     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00665     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1211.506        E(kin)=565.017       temperature=704.658    |
 | Etotal =646.489    grad(E)=74.467     E(BOND)=186.482    E(ANGL)=289.216    |
 | E(IMPR)=60.085     E(VDW )=22.114     E(CDIH)=21.361     E(NOE )=67.232     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1123.326        E(kin)=526.199       temperature=656.246    |
 | Etotal =597.127    grad(E)=71.084     E(BOND)=181.416    E(ANGL)=254.872    |
 | E(IMPR)=60.865     E(VDW )=21.712     E(CDIH)=22.988     E(NOE )=55.274     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00961     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1129.047        E(kin)=526.199       temperature=656.246    |
 | Etotal =602.848    grad(E)=71.091     E(BOND)=181.416    E(ANGL)=254.872    |
 | E(IMPR)=60.865     E(VDW )=27.433     E(CDIH)=22.988     E(NOE )=55.274     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1090.099        E(kin)=457.712       temperature=570.833    |
 | Etotal =632.387    grad(E)=76.373     E(BOND)=164.592    E(ANGL)=277.518    |
 | E(IMPR)=75.631     E(VDW )=39.304     E(CDIH)=27.791     E(NOE )=47.552     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.951388     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1101.588        E(kin)=457.712       temperature=570.833    |
 | Etotal =643.876    grad(E)=76.378     E(BOND)=164.592    E(ANGL)=277.518    |
 | E(IMPR)=75.631     E(VDW )=50.793     E(CDIH)=27.791     E(NOE )=47.552     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=994.022         E(kin)=430.109       temperature=536.408    |
 | Etotal =563.913    grad(E)=65.966     E(BOND)=146.115    E(ANGL)=251.568    |
 | E(IMPR)=58.574     E(VDW )=36.572     E(CDIH)=17.696     E(NOE )=53.390     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975287     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1004.301        E(kin)=430.109       temperature=536.408    |
 | Etotal =574.192    grad(E)=65.987     E(BOND)=146.115    E(ANGL)=251.568    |
 | E(IMPR)=58.574     E(VDW )=46.851     E(CDIH)=17.696     E(NOE )=53.390     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=935.825         E(kin)=412.825       temperature=514.853    |
 | Etotal =523.000    grad(E)=68.405     E(BOND)=133.911    E(ANGL)=226.533    |
 | E(IMPR)=59.138     E(VDW )=33.839     E(CDIH)=9.247      E(NOE )=60.332     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02971     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=944.429         E(kin)=412.825       temperature=514.853    |
 | Etotal =531.604    grad(E)=68.440     E(BOND)=133.911    E(ANGL)=226.533    |
 | E(IMPR)=59.138     E(VDW )=42.443     E(CDIH)=9.247      E(NOE )=60.332     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=849.946         E(kin)=349.685       temperature=436.108    |
 | Etotal =500.261    grad(E)=66.680     E(BOND)=146.172    E(ANGL)=179.712    |
 | E(IMPR)=64.063     E(VDW )=32.924     E(CDIH)=8.212      E(NOE )=69.177     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969128     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=856.512         E(kin)=349.685       temperature=436.108    |
 | Etotal =506.827    grad(E)=66.704     E(BOND)=146.172    E(ANGL)=179.712    |
 | E(IMPR)=64.063     E(VDW )=39.491     E(CDIH)=8.212      E(NOE )=69.177     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=765.905         E(kin)=336.977       temperature=420.259    |
 | Etotal =428.928    grad(E)=61.152     E(BOND)=102.049    E(ANGL)=168.814    |
 | E(IMPR)=64.619     E(VDW )=29.705     E(CDIH)=17.309     E(NOE )=46.433     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05065     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=771.288         E(kin)=336.977       temperature=420.259    |
 | Etotal =434.311    grad(E)=61.157     E(BOND)=102.049    E(ANGL)=168.814    |
 | E(IMPR)=64.619     E(VDW )=35.088     E(CDIH)=17.309     E(NOE )=46.433     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=685.957         E(kin)=278.305       temperature=347.087    |
 | Etotal =407.652    grad(E)=59.337     E(BOND)=99.884     E(ANGL)=166.579    |
 | E(IMPR)=48.511     E(VDW )=25.569     E(CDIH)=12.829     E(NOE )=54.279     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991677     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=688.936         E(kin)=278.305       temperature=347.087    |
 | Etotal =410.630    grad(E)=59.365     E(BOND)=99.884     E(ANGL)=166.579    |
 | E(IMPR)=48.511     E(VDW )=28.548     E(CDIH)=12.829     E(NOE )=54.279     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=600.399         E(kin)=230.173       temperature=287.058    |
 | Etotal =370.227    grad(E)=56.786     E(BOND)=102.029    E(ANGL)=144.398    |
 | E(IMPR)=33.531     E(VDW )=22.261     E(CDIH)=15.354     E(NOE )=52.653     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.956862     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=602.670         E(kin)=230.173       temperature=287.058    |
 | Etotal =372.497    grad(E)=56.786     E(BOND)=102.029    E(ANGL)=144.398    |
 | E(IMPR)=33.531     E(VDW )=24.531     E(CDIH)=15.354     E(NOE )=52.653     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=515.097         E(kin)=196.959       temperature=245.637    |
 | Etotal =318.137    grad(E)=50.242     E(BOND)=71.120     E(ANGL)=126.293    |
 | E(IMPR)=30.703     E(VDW )=19.239     E(CDIH)=10.967     E(NOE )=59.815     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982547     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=516.259         E(kin)=196.959       temperature=245.637    |
 | Etotal =319.300    grad(E)=50.245     E(BOND)=71.120     E(ANGL)=126.293    |
 | E(IMPR)=30.703     E(VDW )=20.401     E(CDIH)=10.967     E(NOE )=59.815     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=432.640         E(kin)=165.336       temperature=206.198    |
 | Etotal =267.303    grad(E)=46.655     E(BOND)=64.105     E(ANGL)=85.774     |
 | E(IMPR)=26.190     E(VDW )=8.891      E(CDIH)=11.982     E(NOE )=70.361     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03099     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=430.703         E(kin)=165.336       temperature=206.198    |
 | Etotal =265.367    grad(E)=46.625     E(BOND)=64.105     E(ANGL)=85.774     |
 | E(IMPR)=26.190     E(VDW )=6.954      E(CDIH)=11.982     E(NOE )=70.361     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=346.884         E(kin)=117.803       temperature=146.918    |
 | Etotal =229.080    grad(E)=42.091     E(BOND)=43.005     E(ANGL)=84.127     |
 | E(IMPR)=23.280     E(VDW )=8.419      E(CDIH)=18.068     E(NOE )=52.181     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.979452     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=345.471         E(kin)=117.803       temperature=146.918    |
 | Etotal =227.668    grad(E)=42.095     E(BOND)=43.005     E(ANGL)=84.127     |
 | E(IMPR)=23.280     E(VDW )=7.006      E(CDIH)=18.068     E(NOE )=52.181     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=260.077         E(kin)=80.490        temperature=100.383    |
 | Etotal =179.587    grad(E)=34.212     E(BOND)=29.187     E(ANGL)=59.971     |
 | E(IMPR)=15.535     E(VDW )=3.679      E(CDIH)=13.188     E(NOE )=58.026     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00383     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =134.863    grad(E)=3.131      E(BOND)=5.508      E(ANGL)=23.329     |
 | E(IMPR)=3.941      E(VDW )=31.224     E(CDIH)=13.553     E(NOE )=57.308     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =128.445    grad(E)=4.134      E(BOND)=4.768      E(ANGL)=22.525     |
 | E(IMPR)=3.592      E(VDW )=25.757     E(CDIH)=13.190     E(NOE )=58.613     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =124.874    grad(E)=1.701      E(BOND)=5.377      E(ANGL)=22.564     |
 | E(IMPR)=3.366      E(VDW )=23.008     E(CDIH)=12.230     E(NOE )=58.329     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.751    grad(E)=1.624      E(BOND)=4.855      E(ANGL)=22.430     |
 | E(IMPR)=3.055      E(VDW )=21.380     E(CDIH)=12.239     E(NOE )=58.792     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.570    grad(E)=1.166      E(BOND)=4.657      E(ANGL)=22.231     |
 | E(IMPR)=3.281      E(VDW )=20.597     E(CDIH)=12.593     E(NOE )=58.212     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.309    grad(E)=0.913      E(BOND)=4.091      E(ANGL)=21.612     |
 | E(IMPR)=3.220      E(VDW )=20.099     E(CDIH)=11.915     E(NOE )=59.372     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.155    grad(E)=0.962      E(BOND)=3.951      E(ANGL)=21.387     |
 | E(IMPR)=3.234      E(VDW )=19.648     E(CDIH)=10.789     E(NOE )=60.146     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.399    grad(E)=0.603      E(BOND)=3.799      E(ANGL)=21.245     |
 | E(IMPR)=3.127      E(VDW )=18.930     E(CDIH)=11.010     E(NOE )=60.288     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.787    grad(E)=0.866      E(BOND)=3.744      E(ANGL)=21.076     |
 | E(IMPR)=3.048      E(VDW )=18.695     E(CDIH)=11.009     E(NOE )=60.215     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.103    grad(E)=0.917      E(BOND)=3.924      E(ANGL)=20.789     |
 | E(IMPR)=3.069      E(VDW )=18.485     E(CDIH)=10.975     E(NOE )=59.860     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.409    grad(E)=0.950      E(BOND)=4.095      E(ANGL)=21.194     |
 | E(IMPR)=3.138      E(VDW )=17.749     E(CDIH)=10.986     E(NOE )=59.248     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.768    grad(E)=0.848      E(BOND)=3.908      E(ANGL)=21.248     |
 | E(IMPR)=3.122      E(VDW )=17.584     E(CDIH)=10.953     E(NOE )=58.952     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0001 -----------------------
 | Etotal =115.294    grad(E)=0.842      E(BOND)=3.868      E(ANGL)=20.851     |
 | E(IMPR)=3.120      E(VDW )=17.710     E(CDIH)=10.842     E(NOE )=58.903     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.896    grad(E)=0.700      E(BOND)=3.745      E(ANGL)=20.184     |
 | E(IMPR)=3.110      E(VDW )=17.596     E(CDIH)=11.211     E(NOE )=59.050     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.624    grad(E)=0.575      E(BOND)=3.846      E(ANGL)=20.154     |
 | E(IMPR)=3.087      E(VDW )=17.402     E(CDIH)=11.617     E(NOE )=58.518     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.367    grad(E)=0.578      E(BOND)=3.964      E(ANGL)=20.452     |
 | E(IMPR)=3.025      E(VDW )=17.021     E(CDIH)=11.575     E(NOE )=58.330     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.093    grad(E)=0.525      E(BOND)=4.023      E(ANGL)=20.361     |
 | E(IMPR)=3.076      E(VDW )=17.004     E(CDIH)=11.565     E(NOE )=58.064     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.812    grad(E)=0.487      E(BOND)=4.032      E(ANGL)=20.296     |
 | E(IMPR)=3.081      E(VDW )=17.115     E(CDIH)=11.746     E(NOE )=57.543     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.513    grad(E)=0.660      E(BOND)=3.981      E(ANGL)=20.140     |
 | E(IMPR)=3.116      E(VDW )=17.350     E(CDIH)=11.742     E(NOE )=57.184     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.115    grad(E)=0.712      E(BOND)=3.911      E(ANGL)=20.051     |
 | E(IMPR)=3.090      E(VDW )=17.005     E(CDIH)=11.735     E(NOE )=57.324     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.816    grad(E)=0.602      E(BOND)=3.881      E(ANGL)=20.099     |
 | E(IMPR)=3.107      E(VDW )=16.626     E(CDIH)=12.199     E(NOE )=56.903     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.468    grad(E)=0.516      E(BOND)=4.021      E(ANGL)=20.028     |
 | E(IMPR)=3.133      E(VDW )=16.328     E(CDIH)=12.706     E(NOE )=56.253     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.060    grad(E)=0.710      E(BOND)=3.940      E(ANGL)=19.865     |
 | E(IMPR)=3.181      E(VDW )=16.103     E(CDIH)=12.645     E(NOE )=56.326     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.736    grad(E)=0.488      E(BOND)=3.787      E(ANGL)=20.002     |
 | E(IMPR)=3.061      E(VDW )=15.754     E(CDIH)=12.404     E(NOE )=56.728     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.527    grad(E)=0.544      E(BOND)=3.702      E(ANGL)=20.160     |
 | E(IMPR)=3.146      E(VDW )=15.698     E(CDIH)=12.075     E(NOE )=56.747     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.276    grad(E)=0.572      E(BOND)=3.766      E(ANGL)=20.337     |
 | E(IMPR)=3.110      E(VDW )=15.631     E(CDIH)=11.557     E(NOE )=56.876     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.057    grad(E)=0.488      E(BOND)=3.776      E(ANGL)=20.456     |
 | E(IMPR)=3.205      E(VDW )=15.502     E(CDIH)=11.584     E(NOE )=56.534     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.827    grad(E)=0.460      E(BOND)=3.803      E(ANGL)=20.133     |
 | E(IMPR)=3.147      E(VDW )=15.428     E(CDIH)=11.848     E(NOE )=56.468     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.665    grad(E)=0.439      E(BOND)=3.855      E(ANGL)=19.897     |
 | E(IMPR)=3.115      E(VDW )=15.523     E(CDIH)=11.690     E(NOE )=56.585     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.479    grad(E)=0.466      E(BOND)=3.710      E(ANGL)=19.688     |
 | E(IMPR)=3.072      E(VDW )=15.423     E(CDIH)=11.361     E(NOE )=57.225     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.383    grad(E)=0.248      E(BOND)=3.678      E(ANGL)=19.510     |
 | E(IMPR)=3.079      E(VDW )=15.519     E(CDIH)=11.311     E(NOE )=57.286     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.322    grad(E)=0.375      E(BOND)=3.660      E(ANGL)=19.545     |
 | E(IMPR)=3.047      E(VDW )=15.527     E(CDIH)=11.309     E(NOE )=57.233     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.251    grad(E)=0.333      E(BOND)=3.591      E(ANGL)=19.668     |
 | E(IMPR)=3.007      E(VDW )=15.535     E(CDIH)=11.119     E(NOE )=57.330     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.112    grad(E)=0.446      E(BOND)=3.627      E(ANGL)=19.782     |
 | E(IMPR)=2.965      E(VDW )=15.240     E(CDIH)=10.808     E(NOE )=57.688     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.955    grad(E)=0.386      E(BOND)=3.712      E(ANGL)=19.868     |
 | E(IMPR)=3.034      E(VDW )=15.103     E(CDIH)=10.865     E(NOE )=57.374     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.833    grad(E)=0.364      E(BOND)=3.660      E(ANGL)=19.666     |
 | E(IMPR)=3.081      E(VDW )=15.141     E(CDIH)=11.298     E(NOE )=56.988     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.734    grad(E)=0.363      E(BOND)=3.563      E(ANGL)=19.621     |
 | E(IMPR)=3.048      E(VDW )=15.266     E(CDIH)=11.354     E(NOE )=56.883     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.638    grad(E)=0.375      E(BOND)=3.501      E(ANGL)=19.566     |
 | E(IMPR)=3.013      E(VDW )=15.295     E(CDIH)=11.194     E(NOE )=57.069     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.564    grad(E)=0.279      E(BOND)=3.560      E(ANGL)=19.656     |
 | E(IMPR)=3.037      E(VDW )=15.219     E(CDIH)=11.110     E(NOE )=56.982     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.509    grad(E)=0.231      E(BOND)=3.589      E(ANGL)=19.779     |
 | E(IMPR)=3.037      E(VDW )=14.978     E(CDIH)=11.201     E(NOE )=56.924     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.098 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.098  E(NOE)=  42.392

 NOEPRI: RMS diff. =   0.084,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.084,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.840009E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.816  Energy=    0.012 C=    1.000 Equil=  -70.065 Delta=   -6.249
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.125  Energy=    0.034 C=    1.000 Equil=  -31.762 Delta=  -10.637
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.768
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.76776     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.363271E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.512
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.511683     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.373
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.373411     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_42.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_42.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    43.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.206268547E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.19212      0.00008      0.06109
         ang. mom. [amu A/ps]  : -17314.20156  -6847.32819  57957.83736
         kin. ener. [Kcal/mol] :      1.30655
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1552.527        E(kin)=772.999       temperature=964.041    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1931.452        E(kin)=811.379       temperature=1011.907   |
 | Etotal =1120.073   grad(E)=59.951     E(BOND)=232.800    E(ANGL)=376.897    |
 | E(IMPR)=80.310     E(VDW )=11.640     E(CDIH)=124.827    E(NOE )=293.599    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1827.075        E(kin)=856.732       temperature=1068.469   |
 | Etotal =970.343    grad(E)=55.420     E(BOND)=218.458    E(ANGL)=356.828    |
 | E(IMPR)=98.950     E(VDW )=15.323     E(CDIH)=91.227     E(NOE )=189.558    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1740.109        E(kin)=812.079       temperature=1012.780   |
 | Etotal =928.030    grad(E)=57.317     E(BOND)=223.415    E(ANGL)=364.417    |
 | E(IMPR)=71.236     E(VDW )=17.054     E(CDIH)=89.769     E(NOE )=162.139    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1667.543        E(kin)=809.568       temperature=1009.649   |
 | Etotal =857.975    grad(E)=54.509     E(BOND)=183.885    E(ANGL)=324.363    |
 | E(IMPR)=62.655     E(VDW )=19.021     E(CDIH)=106.794    E(NOE )=161.256    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1698.759        E(kin)=792.611       temperature=988.501    |
 | Etotal =906.147    grad(E)=57.363     E(BOND)=227.721    E(ANGL)=348.534    |
 | E(IMPR)=61.882     E(VDW )=20.528     E(CDIH)=105.053    E(NOE )=142.429    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1677.790        E(kin)=780.121       temperature=972.923    |
 | Etotal =897.669    grad(E)=56.433     E(BOND)=207.711    E(ANGL)=339.836    |
 | E(IMPR)=81.555     E(VDW )=23.328     E(CDIH)=89.336     E(NOE )=155.903    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1722.216        E(kin)=773.434       temperature=964.584    |
 | Etotal =948.782    grad(E)=58.791     E(BOND)=231.716    E(ANGL)=353.240    |
 | E(IMPR)=80.037     E(VDW )=24.210     E(CDIH)=101.903    E(NOE )=157.675    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1754.429        E(kin)=774.250       temperature=965.601    |
 | Etotal =980.179    grad(E)=58.808     E(BOND)=211.381    E(ANGL)=396.291    |
 | E(IMPR)=92.523     E(VDW )=25.569     E(CDIH)=95.946     E(NOE )=158.470    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1732.523        E(kin)=810.710       temperature=1011.072   |
 | Etotal =921.814    grad(E)=59.511     E(BOND)=216.242    E(ANGL)=337.996    |
 | E(IMPR)=95.799     E(VDW )=21.122     E(CDIH)=76.404     E(NOE )=174.251    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1669.360        E(kin)=820.483       temperature=1023.261   |
 | Etotal =848.877    grad(E)=56.835     E(BOND)=190.581    E(ANGL)=410.653    |
 | E(IMPR)=70.480     E(VDW )=19.594     E(CDIH)=90.638     E(NOE )=66.930     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1556.852        E(kin)=783.946       temperature=977.694    |
 | Etotal =772.906    grad(E)=55.863     E(BOND)=192.638    E(ANGL)=387.773    |
 | E(IMPR)=78.342     E(VDW )=18.497     E(CDIH)=50.441     E(NOE )=45.215     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1578.371        E(kin)=783.260       temperature=976.838    |
 | Etotal =795.111    grad(E)=55.606     E(BOND)=183.776    E(ANGL)=362.402    |
 | E(IMPR)=69.725     E(VDW )=23.283     E(CDIH)=83.712     E(NOE )=72.214     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1643.639        E(kin)=810.205       temperature=1010.443   |
 | Etotal =833.434    grad(E)=57.056     E(BOND)=216.859    E(ANGL)=358.034    |
 | E(IMPR)=70.562     E(VDW )=28.645     E(CDIH)=93.732     E(NOE )=65.603     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1615.316        E(kin)=848.743       temperature=1058.505   |
 | Etotal =766.573    grad(E)=55.759     E(BOND)=195.359    E(ANGL)=327.334    |
 | E(IMPR)=76.568     E(VDW )=30.581     E(CDIH)=78.975     E(NOE )=57.757     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1599.949        E(kin)=793.741       temperature=989.910    |
 | Etotal =806.208    grad(E)=56.972     E(BOND)=220.291    E(ANGL)=347.709    |
 | E(IMPR)=85.980     E(VDW )=28.917     E(CDIH)=70.539     E(NOE )=52.772     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1580.456        E(kin)=808.100       temperature=1007.818   |
 | Etotal =772.355    grad(E)=57.064     E(BOND)=199.422    E(ANGL)=337.386    |
 | E(IMPR)=82.412     E(VDW )=25.756     E(CDIH)=62.447     E(NOE )=64.932     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1549.803        E(kin)=794.417       temperature=990.753    |
 | Etotal =755.386    grad(E)=57.227     E(BOND)=222.028    E(ANGL)=348.042    |
 | E(IMPR)=70.973     E(VDW )=27.273     E(CDIH)=52.043     E(NOE )=35.027     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1570.678        E(kin)=789.066       temperature=984.079    |
 | Etotal =781.612    grad(E)=57.059     E(BOND)=208.858    E(ANGL)=361.878    |
 | E(IMPR)=92.697     E(VDW )=31.658     E(CDIH)=74.539     E(NOE )=11.982     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1536.069        E(kin)=764.112       temperature=952.958    |
 | Etotal =771.958    grad(E)=55.486     E(BOND)=181.406    E(ANGL)=350.752    |
 | E(IMPR)=114.024    E(VDW )=34.764     E(CDIH)=64.577     E(NOE )=26.434     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1609.043        E(kin)=811.055       temperature=1011.503   |
 | Etotal =797.988    grad(E)=57.044     E(BOND)=178.821    E(ANGL)=376.215    |
 | E(IMPR)=103.526    E(VDW )=37.511     E(CDIH)=62.003     E(NOE )=39.912     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1597.140        E(kin)=820.820       temperature=1023.681   |
 | Etotal =776.320    grad(E)=55.686     E(BOND)=207.965    E(ANGL)=361.418    |
 | E(IMPR)=87.523     E(VDW )=37.172     E(CDIH)=55.552     E(NOE )=26.690     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1584.897        E(kin)=845.786       temperature=1054.818   |
 | Etotal =739.111    grad(E)=54.158     E(BOND)=187.173    E(ANGL)=342.363    |
 | E(IMPR)=103.189    E(VDW )=31.926     E(CDIH)=58.835     E(NOE )=15.625     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1526.012        E(kin)=797.332       temperature=994.389    |
 | Etotal =728.679    grad(E)=56.564     E(BOND)=189.365    E(ANGL)=339.524    |
 | E(IMPR)=75.426     E(VDW )=36.147     E(CDIH)=55.348     E(NOE )=32.868     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1512.394        E(kin)=776.686       temperature=968.639    |
 | Etotal =735.708    grad(E)=56.912     E(BOND)=205.636    E(ANGL)=350.294    |
 | E(IMPR)=70.019     E(VDW )=38.683     E(CDIH)=59.035     E(NOE )=12.041     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1521.787        E(kin)=784.817       temperature=978.780    |
 | Etotal =736.970    grad(E)=57.216     E(BOND)=202.320    E(ANGL)=345.357    |
 | E(IMPR)=81.092     E(VDW )=37.640     E(CDIH)=55.607     E(NOE )=14.954     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1489.570        E(kin)=799.843       temperature=997.520    |
 | Etotal =689.727    grad(E)=54.887     E(BOND)=210.002    E(ANGL)=328.510    |
 | E(IMPR)=65.851     E(VDW )=30.407     E(CDIH)=45.036     E(NOE )=9.921      |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1508.186        E(kin)=809.775       temperature=1009.907   |
 | Etotal =698.411    grad(E)=54.484     E(BOND)=212.752    E(ANGL)=303.753    |
 | E(IMPR)=79.260     E(VDW )=25.799     E(CDIH)=53.042     E(NOE )=23.805     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1567.694        E(kin)=782.276       temperature=975.611    |
 | Etotal =785.418    grad(E)=58.977     E(BOND)=220.744    E(ANGL)=371.306    |
 | E(IMPR)=91.519     E(VDW )=24.862     E(CDIH)=60.108     E(NOE )=16.879     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1600.015        E(kin)=760.735       temperature=948.747    |
 | Etotal =839.279    grad(E)=61.703     E(BOND)=221.121    E(ANGL)=397.098    |
 | E(IMPR)=91.710     E(VDW )=24.581     E(CDIH)=64.965     E(NOE )=39.805     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1546.189        E(kin)=832.945       temperature=1038.802   |
 | Etotal =713.244    grad(E)=52.735     E(BOND)=171.796    E(ANGL)=350.508    |
 | E(IMPR)=79.585     E(VDW )=29.458     E(CDIH)=54.256     E(NOE )=27.642     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1566.085        E(kin)=791.527       temperature=987.148    |
 | Etotal =774.559    grad(E)=57.901     E(BOND)=198.407    E(ANGL)=368.613    |
 | E(IMPR)=99.899     E(VDW )=31.790     E(CDIH)=54.868     E(NOE )=20.981     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1612.330        E(kin)=778.382       temperature=970.755    |
 | Etotal =833.948    grad(E)=58.676     E(BOND)=207.812    E(ANGL)=370.002    |
 | E(IMPR)=99.271     E(VDW )=29.537     E(CDIH)=57.750     E(NOE )=69.576     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1630.755        E(kin)=782.583       temperature=975.994    |
 | Etotal =848.172    grad(E)=58.917     E(BOND)=200.705    E(ANGL)=404.642    |
 | E(IMPR)=110.445    E(VDW )=25.940     E(CDIH)=57.487     E(NOE )=48.953     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1594.688        E(kin)=840.565       temperature=1048.306   |
 | Etotal =754.123    grad(E)=55.265     E(BOND)=205.987    E(ANGL)=325.966    |
 | E(IMPR)=91.975     E(VDW )=25.261     E(CDIH)=70.954     E(NOE )=33.980     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1603.414        E(kin)=796.351       temperature=993.165    |
 | Etotal =807.063    grad(E)=59.091     E(BOND)=202.804    E(ANGL)=373.895    |
 | E(IMPR)=102.427    E(VDW )=22.781     E(CDIH)=77.269     E(NOE )=27.887     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1609.178        E(kin)=814.232       temperature=1015.465   |
 | Etotal =794.946    grad(E)=55.769     E(BOND)=216.261    E(ANGL)=343.781    |
 | E(IMPR)=93.445     E(VDW )=18.559     E(CDIH)=83.062     E(NOE )=39.838     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1609.396        E(kin)=830.288       temperature=1035.489   |
 | Etotal =779.108    grad(E)=58.541     E(BOND)=185.629    E(ANGL)=361.098    |
 | E(IMPR)=89.944     E(VDW )=16.904     E(CDIH)=92.528     E(NOE )=33.005     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1643.702        E(kin)=803.569       temperature=1002.167   |
 | Etotal =840.133    grad(E)=57.279     E(BOND)=203.934    E(ANGL)=391.178    |
 | E(IMPR)=92.944     E(VDW )=18.755     E(CDIH)=88.461     E(NOE )=44.861     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1625.888        E(kin)=780.102       temperature=972.900    |
 | Etotal =845.786    grad(E)=59.814     E(BOND)=214.630    E(ANGL)=409.852    |
 | E(IMPR)=82.693     E(VDW )=21.176     E(CDIH)=72.674     E(NOE )=44.762     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1633.991        E(kin)=817.249       temperature=1019.228   |
 | Etotal =816.742    grad(E)=56.598     E(BOND)=214.179    E(ANGL)=383.464    |
 | E(IMPR)=78.859     E(VDW )=20.985     E(CDIH)=78.779     E(NOE )=40.477     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1595.419        E(kin)=833.082       temperature=1038.974   |
 | Etotal =762.337    grad(E)=58.826     E(BOND)=230.870    E(ANGL)=350.279    |
 | E(IMPR)=62.895     E(VDW )=19.089     E(CDIH)=63.390     E(NOE )=35.813     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1579.350        E(kin)=814.851       temperature=1016.237   |
 | Etotal =764.499    grad(E)=59.378     E(BOND)=231.993    E(ANGL)=350.326    |
 | E(IMPR)=76.823     E(VDW )=20.377     E(CDIH)=62.862     E(NOE )=22.117     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1577.311        E(kin)=783.017       temperature=976.535    |
 | Etotal =794.294    grad(E)=57.886     E(BOND)=235.474    E(ANGL)=387.581    |
 | E(IMPR)=76.434     E(VDW )=18.714     E(CDIH)=61.668     E(NOE )=14.424     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1529.961        E(kin)=767.455       temperature=957.127    |
 | Etotal =762.506    grad(E)=58.437     E(BOND)=207.172    E(ANGL)=382.431    |
 | E(IMPR)=74.069     E(VDW )=20.299     E(CDIH)=63.973     E(NOE )=14.562     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1554.893        E(kin)=827.976       temperature=1032.606   |
 | Etotal =726.917    grad(E)=58.403     E(BOND)=210.211    E(ANGL)=356.942    |
 | E(IMPR)=81.815     E(VDW )=21.048     E(CDIH)=48.217     E(NOE )=8.683      |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1530.096        E(kin)=810.426       temperature=1010.718   |
 | Etotal =719.670    grad(E)=57.203     E(BOND)=200.600    E(ANGL)=360.611    |
 | E(IMPR)=82.327     E(VDW )=21.355     E(CDIH)=41.084     E(NOE )=13.694     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1528.406        E(kin)=806.905       temperature=1006.327   |
 | Etotal =721.501    grad(E)=56.658     E(BOND)=247.942    E(ANGL)=324.755    |
 | E(IMPR)=85.468     E(VDW )=25.667     E(CDIH)=33.693     E(NOE )=3.976      |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1596.043        E(kin)=806.756       temperature=1006.141   |
 | Etotal =789.287    grad(E)=57.613     E(BOND)=236.254    E(ANGL)=390.576    |
 | E(IMPR)=82.092     E(VDW )=28.195     E(CDIH)=36.371     E(NOE )=15.800     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1567.489        E(kin)=788.977       temperature=983.968    |
 | Etotal =778.513    grad(E)=57.089     E(BOND)=238.811    E(ANGL)=358.465    |
 | E(IMPR)=88.817     E(VDW )=27.320     E(CDIH)=49.591     E(NOE )=15.508     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1518.075        E(kin)=795.317       temperature=991.875    |
 | Etotal =722.758    grad(E)=56.786     E(BOND)=184.250    E(ANGL)=365.607    |
 | E(IMPR)=77.045     E(VDW )=23.470     E(CDIH)=42.107     E(NOE )=30.277     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1548.951        E(kin)=780.072       temperature=972.863    |
 | Etotal =768.879    grad(E)=57.624     E(BOND)=220.160    E(ANGL)=360.114    |
 | E(IMPR)=89.568     E(VDW )=24.803     E(CDIH)=43.525     E(NOE )=30.709     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1565.305        E(kin)=800.367       temperature=998.173    |
 | Etotal =764.938    grad(E)=58.273     E(BOND)=232.680    E(ANGL)=360.966    |
 | E(IMPR)=75.042     E(VDW )=23.252     E(CDIH)=40.094     E(NOE )=32.905     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1505.349        E(kin)=800.592       temperature=998.454    |
 | Etotal =704.758    grad(E)=57.363     E(BOND)=202.891    E(ANGL)=332.954    |
 | E(IMPR)=87.708     E(VDW )=26.621     E(CDIH)=36.715     E(NOE )=17.869     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1521.939        E(kin)=809.473       temperature=1009.530   |
 | Etotal =712.466    grad(E)=54.246     E(BOND)=207.187    E(ANGL)=333.791    |
 | E(IMPR)=82.479     E(VDW )=31.033     E(CDIH)=41.642     E(NOE )=16.334     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1540.436        E(kin)=803.097       temperature=1001.578   |
 | Etotal =737.339    grad(E)=52.690     E(BOND)=182.419    E(ANGL)=383.306    |
 | E(IMPR)=67.235     E(VDW )=31.619     E(CDIH)=47.776     E(NOE )=24.984     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1565.152        E(kin)=774.311       temperature=965.678    |
 | Etotal =790.841    grad(E)=57.094     E(BOND)=237.325    E(ANGL)=350.399    |
 | E(IMPR)=84.409     E(VDW )=34.669     E(CDIH)=67.393     E(NOE )=16.645     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1575.114        E(kin)=795.308       temperature=991.864    |
 | Etotal =779.806    grad(E)=58.387     E(BOND)=221.957    E(ANGL)=362.828    |
 | E(IMPR)=78.558     E(VDW )=33.558     E(CDIH)=63.051     E(NOE )=19.853     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1607.687        E(kin)=801.110       temperature=999.100    |
 | Etotal =806.577    grad(E)=58.965     E(BOND)=222.171    E(ANGL)=386.925    |
 | E(IMPR)=95.343     E(VDW )=33.874     E(CDIH)=44.462     E(NOE )=23.802     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1625.518        E(kin)=787.936       temperature=982.670    |
 | Etotal =837.583    grad(E)=58.281     E(BOND)=230.771    E(ANGL)=381.406    |
 | E(IMPR)=106.965    E(VDW )=33.073     E(CDIH)=48.073     E(NOE )=37.294     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1609.768        E(kin)=847.387       temperature=1056.814   |
 | Etotal =762.381    grad(E)=55.884     E(BOND)=210.691    E(ANGL)=345.508    |
 | E(IMPR)=79.928     E(VDW )=34.545     E(CDIH)=47.038     E(NOE )=44.671     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1565.027        E(kin)=777.141       temperature=969.208    |
 | Etotal =787.886    grad(E)=58.930     E(BOND)=198.126    E(ANGL)=386.786    |
 | E(IMPR)=106.436    E(VDW )=30.710     E(CDIH)=35.751     E(NOE )=30.077     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1555.189        E(kin)=768.078       temperature=957.904    |
 | Etotal =787.111    grad(E)=58.167     E(BOND)=225.528    E(ANGL)=379.830    |
 | E(IMPR)=90.020     E(VDW )=30.660     E(CDIH)=37.567     E(NOE )=23.507     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1548.295        E(kin)=782.003       temperature=975.271    |
 | Etotal =766.292    grad(E)=58.930     E(BOND)=226.275    E(ANGL)=362.933    |
 | E(IMPR)=71.684     E(VDW )=31.154     E(CDIH)=43.352     E(NOE )=30.893     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1575.612        E(kin)=801.236       temperature=999.258    |
 | Etotal =774.376    grad(E)=57.530     E(BOND)=195.432    E(ANGL)=389.727    |
 | E(IMPR)=91.821     E(VDW )=31.323     E(CDIH)=49.093     E(NOE )=16.980     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1569.596        E(kin)=838.704       temperature=1045.985   |
 | Etotal =730.893    grad(E)=55.598     E(BOND)=206.574    E(ANGL)=331.494    |
 | E(IMPR)=96.478     E(VDW )=29.941     E(CDIH)=34.290     E(NOE )=32.116     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1553.656        E(kin)=833.222       temperature=1039.149   |
 | Etotal =720.434    grad(E)=57.016     E(BOND)=215.547    E(ANGL)=340.902    |
 | E(IMPR)=72.385     E(VDW )=27.248     E(CDIH)=32.178     E(NOE )=32.175     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1580.439        E(kin)=770.230       temperature=960.588    |
 | Etotal =810.209    grad(E)=62.722     E(BOND)=262.995    E(ANGL)=363.289    |
 | E(IMPR)=84.265     E(VDW )=27.571     E(CDIH)=34.364     E(NOE )=37.725     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1583.187        E(kin)=773.974       temperature=965.258    |
 | Etotal =809.212    grad(E)=62.366     E(BOND)=263.815    E(ANGL)=366.097    |
 | E(IMPR)=94.384     E(VDW )=26.121     E(CDIH)=41.915     E(NOE )=16.880     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1604.967        E(kin)=792.439       temperature=988.286    |
 | Etotal =812.529    grad(E)=63.658     E(BOND)=233.895    E(ANGL)=397.661    |
 | E(IMPR)=99.441     E(VDW )=26.698     E(CDIH)=35.645     E(NOE )=19.189     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1587.805        E(kin)=772.335       temperature=963.213    |
 | Etotal =815.470    grad(E)=59.297     E(BOND)=238.653    E(ANGL)=393.312    |
 | E(IMPR)=105.083    E(VDW )=24.460     E(CDIH)=33.504     E(NOE )=20.457     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1565.062        E(kin)=812.764       temperature=1013.634   |
 | Etotal =752.298    grad(E)=61.602     E(BOND)=236.163    E(ANGL)=322.503    |
 | E(IMPR)=91.868     E(VDW )=26.274     E(CDIH)=40.103     E(NOE )=35.387     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1583.042        E(kin)=784.495       temperature=978.379    |
 | Etotal =798.547    grad(E)=58.875     E(BOND)=201.182    E(ANGL)=412.433    |
 | E(IMPR)=85.087     E(VDW )=28.621     E(CDIH)=45.871     E(NOE )=25.352     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1581.052        E(kin)=786.947       temperature=981.437    |
 | Etotal =794.104    grad(E)=58.376     E(BOND)=233.113    E(ANGL)=391.310    |
 | E(IMPR)=85.393     E(VDW )=27.856     E(CDIH)=45.279     E(NOE )=11.153     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1599.274        E(kin)=776.895       temperature=968.901    |
 | Etotal =822.379    grad(E)=58.662     E(BOND)=211.543    E(ANGL)=405.768    |
 | E(IMPR)=99.409     E(VDW )=25.598     E(CDIH)=54.147     E(NOE )=25.913     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1598.530        E(kin)=800.265       temperature=998.046    |
 | Etotal =798.266    grad(E)=60.422     E(BOND)=231.815    E(ANGL)=340.965    |
 | E(IMPR)=128.205    E(VDW )=23.829     E(CDIH)=54.659     E(NOE )=18.792     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1581.128        E(kin)=822.389       temperature=1025.638   |
 | Etotal =758.739    grad(E)=55.502     E(BOND)=213.199    E(ANGL)=363.029    |
 | E(IMPR)=104.274    E(VDW )=23.276     E(CDIH)=41.373     E(NOE )=13.588     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1542.622        E(kin)=777.630       temperature=969.817    |
 | Etotal =764.993    grad(E)=55.922     E(BOND)=211.022    E(ANGL)=384.631    |
 | E(IMPR)=89.463     E(VDW )=22.356     E(CDIH)=42.197     E(NOE )=15.324     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1586.869        E(kin)=787.698       temperature=982.374    |
 | Etotal =799.170    grad(E)=60.917     E(BOND)=268.128    E(ANGL)=358.476    |
 | E(IMPR)=84.417     E(VDW )=23.302     E(CDIH)=39.716     E(NOE )=25.130     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1586.224        E(kin)=802.564       temperature=1000.914   |
 | Etotal =783.660    grad(E)=57.533     E(BOND)=235.001    E(ANGL)=385.239    |
 | E(IMPR)=85.495     E(VDW )=21.862     E(CDIH)=25.090     E(NOE )=30.972     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1625.366        E(kin)=812.466       temperature=1013.262   |
 | Etotal =812.900    grad(E)=59.668     E(BOND)=224.827    E(ANGL)=421.967    |
 | E(IMPR)=91.836     E(VDW )=19.146     E(CDIH)=33.224     E(NOE )=21.900     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1588.647        E(kin)=831.158       temperature=1036.574   |
 | Etotal =757.489    grad(E)=58.267     E(BOND)=246.460    E(ANGL)=351.001    |
 | E(IMPR)=87.136     E(VDW )=16.468     E(CDIH)=34.890     E(NOE )=21.534     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1562.167        E(kin)=801.268       temperature=999.297    |
 | Etotal =760.900    grad(E)=58.741     E(BOND)=262.008    E(ANGL)=357.688    |
 | E(IMPR)=60.081     E(VDW )=17.196     E(CDIH)=31.942     E(NOE )=31.983     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1568.914        E(kin)=802.500       temperature=1000.834   |
 | Etotal =766.414    grad(E)=59.376     E(BOND)=236.599    E(ANGL)=395.068    |
 | E(IMPR)=64.612     E(VDW )=17.269     E(CDIH)=31.509     E(NOE )=21.357     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1546.427        E(kin)=790.412       temperature=985.758    |
 | Etotal =756.016    grad(E)=58.436     E(BOND)=204.657    E(ANGL)=402.706    |
 | E(IMPR)=76.669     E(VDW )=18.273     E(CDIH)=38.231     E(NOE )=15.480     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1557.059        E(kin)=764.793       temperature=953.808    |
 | Etotal =792.266    grad(E)=60.706     E(BOND)=225.987    E(ANGL)=400.892    |
 | E(IMPR)=92.164     E(VDW )=19.492     E(CDIH)=28.700     E(NOE )=25.032     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1564.513        E(kin)=795.007       temperature=991.489    |
 | Etotal =769.506    grad(E)=61.161     E(BOND)=241.605    E(ANGL)=351.487    |
 | E(IMPR)=111.204    E(VDW )=18.995     E(CDIH)=22.735     E(NOE )=23.479     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1576.770        E(kin)=798.528       temperature=995.880    |
 | Etotal =778.241    grad(E)=58.396     E(BOND)=224.544    E(ANGL)=371.113    |
 | E(IMPR)=103.113    E(VDW )=20.048     E(CDIH)=32.379     E(NOE )=27.044     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1574.746        E(kin)=814.733       temperature=1016.089   |
 | Etotal =760.013    grad(E)=58.190     E(BOND)=221.240    E(ANGL)=384.529    |
 | E(IMPR)=83.426     E(VDW )=20.962     E(CDIH)=30.165     E(NOE )=19.692     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1584.664        E(kin)=821.074       temperature=1023.998   |
 | Etotal =763.590    grad(E)=59.069     E(BOND)=223.161    E(ANGL)=354.333    |
 | E(IMPR)=88.736     E(VDW )=23.791     E(CDIH)=34.248     E(NOE )=39.321     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1614.879        E(kin)=808.897       temperature=1008.811   |
 | Etotal =805.982    grad(E)=59.710     E(BOND)=225.101    E(ANGL)=399.957    |
 | E(IMPR)=90.809     E(VDW )=22.873     E(CDIH)=38.854     E(NOE )=28.388     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1600.000        E(kin)=791.521       temperature=987.142    |
 | Etotal =808.479    grad(E)=61.829     E(BOND)=266.233    E(ANGL)=371.843    |
 | E(IMPR)=84.927     E(VDW )=18.710     E(CDIH)=48.274     E(NOE )=18.491     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1631.146        E(kin)=786.872       temperature=981.343    |
 | Etotal =844.275    grad(E)=61.036     E(BOND)=241.792    E(ANGL)=425.416    |
 | E(IMPR)=73.592     E(VDW )=17.493     E(CDIH)=62.187     E(NOE )=23.794     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1616.059        E(kin)=850.152       temperature=1060.262   |
 | Etotal =765.908    grad(E)=58.288     E(BOND)=233.734    E(ANGL)=364.748    |
 | E(IMPR)=73.712     E(VDW )=19.857     E(CDIH)=56.266     E(NOE )=17.590     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1582.544        E(kin)=753.648       temperature=939.908    |
 | Etotal =828.897    grad(E)=59.368     E(BOND)=218.998    E(ANGL)=416.130    |
 | E(IMPR)=105.527    E(VDW )=22.031     E(CDIH)=43.758     E(NOE )=22.453     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1614.417        E(kin)=840.324       temperature=1048.006   |
 | Etotal =774.092    grad(E)=59.490     E(BOND)=222.410    E(ANGL)=398.554    |
 | E(IMPR)=72.738     E(VDW )=24.046     E(CDIH)=46.394     E(NOE )=9.950      |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1597.996        E(kin)=778.537       temperature=970.949    |
 | Etotal =819.459    grad(E)=63.164     E(BOND)=271.804    E(ANGL)=360.935    |
 | E(IMPR)=96.691     E(VDW )=25.683     E(CDIH)=45.433     E(NOE )=18.912     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1632.135        E(kin)=780.159       temperature=972.971    |
 | Etotal =851.976    grad(E)=62.925     E(BOND)=258.547    E(ANGL)=404.879    |
 | E(IMPR)=88.766     E(VDW )=24.120     E(CDIH)=42.819     E(NOE )=32.846     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1613.103        E(kin)=808.179       temperature=1007.916   |
 | Etotal =804.925    grad(E)=61.108     E(BOND)=212.226    E(ANGL)=424.022    |
 | E(IMPR)=95.237     E(VDW )=22.976     E(CDIH)=38.573     E(NOE )=11.891     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1594.028        E(kin)=819.640       temperature=1022.210   |
 | Etotal =774.387    grad(E)=61.617     E(BOND)=232.104    E(ANGL)=382.788    |
 | E(IMPR)=84.803     E(VDW )=21.645     E(CDIH)=35.942     E(NOE )=17.106     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1598.185        E(kin)=761.141       temperature=949.253    |
 | Etotal =837.043    grad(E)=61.243     E(BOND)=280.593    E(ANGL)=382.233    |
 | E(IMPR)=80.431     E(VDW )=19.142     E(CDIH)=55.687     E(NOE )=18.958     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1591.629        E(kin)=846.471       temperature=1055.672   |
 | Etotal =745.158    grad(E)=56.890     E(BOND)=212.073    E(ANGL)=355.263    |
 | E(IMPR)=88.164     E(VDW )=20.606     E(CDIH)=41.308     E(NOE )=27.745     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1600.577        E(kin)=852.494       temperature=1063.184   |
 | Etotal =748.082    grad(E)=58.170     E(BOND)=211.229    E(ANGL)=377.288    |
 | E(IMPR)=84.503     E(VDW )=19.653     E(CDIH)=39.788     E(NOE )=15.622     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1599.644        E(kin)=773.982       temperature=965.268    |
 | Etotal =825.662    grad(E)=62.025     E(BOND)=257.735    E(ANGL)=370.856    |
 | E(IMPR)=103.688    E(VDW )=19.041     E(CDIH)=41.096     E(NOE )=33.246     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1600.048        E(kin)=810.808       temperature=1011.195   |
 | Etotal =789.240    grad(E)=62.320     E(BOND)=272.884    E(ANGL)=323.726    |
 | E(IMPR)=95.831     E(VDW )=18.712     E(CDIH)=57.128     E(NOE )=20.960     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1559.500        E(kin)=813.524       temperature=1014.582   |
 | Etotal =745.976    grad(E)=58.213     E(BOND)=229.161    E(ANGL)=359.490    |
 | E(IMPR)=84.518     E(VDW )=18.447     E(CDIH)=42.426     E(NOE )=11.933     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1563.540        E(kin)=788.611       temperature=983.512    |
 | Etotal =774.929    grad(E)=62.219     E(BOND)=245.771    E(ANGL)=374.695    |
 | E(IMPR)=81.780     E(VDW )=18.556     E(CDIH)=29.157     E(NOE )=24.969     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1574.253        E(kin)=783.195       temperature=976.757    |
 | Etotal =791.059    grad(E)=60.864     E(BOND)=232.082    E(ANGL)=391.795    |
 | E(IMPR)=85.056     E(VDW )=17.064     E(CDIH)=40.080     E(NOE )=24.981     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1572.861        E(kin)=817.752       temperature=1019.855   |
 | Etotal =755.109    grad(E)=60.392     E(BOND)=247.435    E(ANGL)=343.377    |
 | E(IMPR)=73.208     E(VDW )=15.846     E(CDIH)=40.577     E(NOE )=34.667     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1572.185        E(kin)=828.941       temperature=1033.809   |
 | Etotal =743.244    grad(E)=59.082     E(BOND)=210.743    E(ANGL)=408.880    |
 | E(IMPR)=53.188     E(VDW )=15.292     E(CDIH)=31.064     E(NOE )=24.077     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1592.331        E(kin)=810.766       temperature=1011.142   |
 | Etotal =781.565    grad(E)=60.528     E(BOND)=271.185    E(ANGL)=358.004    |
 | E(IMPR)=84.748     E(VDW )=15.211     E(CDIH)=23.360     E(NOE )=29.059     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1561.424        E(kin)=811.599       temperature=1012.182   |
 | Etotal =749.825    grad(E)=62.470     E(BOND)=253.184    E(ANGL)=353.706    |
 | E(IMPR)=84.843     E(VDW )=16.090     E(CDIH)=23.932     E(NOE )=18.070     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1571.472        E(kin)=784.410       temperature=978.273    |
 | Etotal =787.063    grad(E)=64.018     E(BOND)=238.061    E(ANGL)=396.641    |
 | E(IMPR)=81.960     E(VDW )=16.373     E(CDIH)=32.524     E(NOE )=21.504     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1565.571        E(kin)=825.952       temperature=1030.081   |
 | Etotal =739.620    grad(E)=59.236     E(BOND)=238.020    E(ANGL)=338.224    |
 | E(IMPR)=84.111     E(VDW )=16.067     E(CDIH)=37.170     E(NOE )=26.028     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1606.877        E(kin)=788.700       temperature=983.623    |
 | Etotal =818.177    grad(E)=63.403     E(BOND)=273.143    E(ANGL)=366.637    |
 | E(IMPR)=102.505    E(VDW )=17.902     E(CDIH)=43.292     E(NOE )=14.698     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1606.781        E(kin)=791.304       temperature=986.870    |
 | Etotal =815.477    grad(E)=64.391     E(BOND)=253.199    E(ANGL)=383.567    |
 | E(IMPR)=107.024    E(VDW )=17.683     E(CDIH)=42.790     E(NOE )=11.214     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1575.487        E(kin)=805.612       temperature=1004.714   |
 | Etotal =769.875    grad(E)=64.133     E(BOND)=268.143    E(ANGL)=343.271    |
 | E(IMPR)=77.715     E(VDW )=17.493     E(CDIH)=36.496     E(NOE )=26.757     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1582.913        E(kin)=763.285       temperature=951.926    |
 | Etotal =819.629    grad(E)=65.696     E(BOND)=272.507    E(ANGL)=381.844    |
 | E(IMPR)=97.969     E(VDW )=17.282     E(CDIH)=27.469     E(NOE )=22.559     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1586.348        E(kin)=815.899       temperature=1017.544   |
 | Etotal =770.449    grad(E)=62.484     E(BOND)=252.530    E(ANGL)=346.718    |
 | E(IMPR)=97.875     E(VDW )=18.018     E(CDIH)=29.871     E(NOE )=25.436     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1623.023        E(kin)=800.811       temperature=998.727    |
 | Etotal =822.212    grad(E)=64.920     E(BOND)=251.288    E(ANGL)=387.923    |
 | E(IMPR)=104.166    E(VDW )=18.941     E(CDIH)=31.234     E(NOE )=28.660     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1600.329        E(kin)=764.108       temperature=952.954    |
 | Etotal =836.221    grad(E)=65.947     E(BOND)=276.793    E(ANGL)=369.738    |
 | E(IMPR)=97.802     E(VDW )=19.688     E(CDIH)=26.662     E(NOE )=45.538     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1585.073        E(kin)=804.828       temperature=1003.737   |
 | Etotal =780.245    grad(E)=63.475     E(BOND)=257.525    E(ANGL)=362.083    |
 | E(IMPR)=90.722     E(VDW )=20.824     E(CDIH)=30.325     E(NOE )=18.767     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1556.338        E(kin)=844.897       temperature=1053.708   |
 | Etotal =711.442    grad(E)=61.158     E(BOND)=203.899    E(ANGL)=362.790    |
 | E(IMPR)=84.324     E(VDW )=19.693     E(CDIH)=26.558     E(NOE )=14.177     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1547.062        E(kin)=782.724       temperature=976.170    |
 | Etotal =764.337    grad(E)=62.673     E(BOND)=248.867    E(ANGL)=349.179    |
 | E(IMPR)=85.742     E(VDW )=18.423     E(CDIH)=38.959     E(NOE )=23.167     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1560.363        E(kin)=763.305       temperature=951.952    |
 | Etotal =797.058    grad(E)=66.674     E(BOND)=273.877    E(ANGL)=362.663    |
 | E(IMPR)=83.518     E(VDW )=18.368     E(CDIH)=33.158     E(NOE )=25.474     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1582.878        E(kin)=778.768       temperature=971.237    |
 | Etotal =804.110    grad(E)=65.103     E(BOND)=264.394    E(ANGL)=360.049    |
 | E(IMPR)=102.056    E(VDW )=19.101     E(CDIH)=28.994     E(NOE )=29.518     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1574.933        E(kin)=800.426       temperature=998.247    |
 | Etotal =774.507    grad(E)=61.761     E(BOND)=244.177    E(ANGL)=374.720    |
 | E(IMPR)=82.826     E(VDW )=18.809     E(CDIH)=38.403     E(NOE )=15.572     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1583.008        E(kin)=808.381       temperature=1008.168   |
 | Etotal =774.627    grad(E)=64.848     E(BOND)=242.527    E(ANGL)=354.135    |
 | E(IMPR)=89.776     E(VDW )=19.378     E(CDIH)=43.353     E(NOE )=25.458     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1555.337        E(kin)=777.997       temperature=970.274    |
 | Etotal =777.340    grad(E)=62.449     E(BOND)=272.202    E(ANGL)=357.201    |
 | E(IMPR)=74.753     E(VDW )=19.658     E(CDIH)=30.536     E(NOE )=22.989     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1583.976        E(kin)=810.679       temperature=1011.034   |
 | Etotal =773.297    grad(E)=64.382     E(BOND)=262.473    E(ANGL)=345.875    |
 | E(IMPR)=88.961     E(VDW )=22.508     E(CDIH)=32.912     E(NOE )=20.567     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1589.234        E(kin)=792.619       temperature=988.510    |
 | Etotal =796.615    grad(E)=66.669     E(BOND)=264.833    E(ANGL)=370.233    |
 | E(IMPR)=80.310     E(VDW )=22.927     E(CDIH)=39.179     E(NOE )=19.133     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1589.087        E(kin)=828.461       temperature=1033.210   |
 | Etotal =760.627    grad(E)=64.068     E(BOND)=247.498    E(ANGL)=353.881    |
 | E(IMPR)=73.555     E(VDW )=22.697     E(CDIH)=37.869     E(NOE )=25.127     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1588.576        E(kin)=815.414       temperature=1016.939   |
 | Etotal =773.162    grad(E)=66.273     E(BOND)=265.853    E(ANGL)=340.919    |
 | E(IMPR)=87.334     E(VDW )=22.957     E(CDIH)=34.765     E(NOE )=21.334     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1589.653        E(kin)=800.024       temperature=997.745    |
 | Etotal =789.629    grad(E)=66.300     E(BOND)=259.224    E(ANGL)=364.247    |
 | E(IMPR)=93.954     E(VDW )=22.633     E(CDIH)=37.307     E(NOE )=12.264     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1589.381        E(kin)=854.717       temperature=1065.955   |
 | Etotal =734.665    grad(E)=64.449     E(BOND)=225.161    E(ANGL)=353.212    |
 | E(IMPR)=80.133     E(VDW )=22.845     E(CDIH)=26.178     E(NOE )=27.135     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1609.136        E(kin)=842.945       temperature=1051.275   |
 | Etotal =766.190    grad(E)=64.842     E(BOND)=238.150    E(ANGL)=336.267    |
 | E(IMPR)=116.621    E(VDW )=22.578     E(CDIH)=31.436     E(NOE )=21.138     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1599.860        E(kin)=832.718       temperature=1038.520   |
 | Etotal =767.142    grad(E)=65.824     E(BOND)=232.241    E(ANGL)=364.412    |
 | E(IMPR)=93.977     E(VDW )=22.973     E(CDIH)=33.507     E(NOE )=20.032     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1589.511        E(kin)=804.609       temperature=1003.464   |
 | Etotal =784.902    grad(E)=64.299     E(BOND)=278.704    E(ANGL)=336.816    |
 | E(IMPR)=74.995     E(VDW )=24.491     E(CDIH)=42.933     E(NOE )=26.964     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1586.502        E(kin)=786.458       temperature=980.827    |
 | Etotal =800.043    grad(E)=63.480     E(BOND)=242.206    E(ANGL)=387.811    |
 | E(IMPR)=78.348     E(VDW )=27.244     E(CDIH)=39.076     E(NOE )=25.357     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1585.523        E(kin)=847.632       temperature=1057.120   |
 | Etotal =737.891    grad(E)=62.443     E(BOND)=247.854    E(ANGL)=346.625    |
 | E(IMPR)=63.419     E(VDW )=26.216     E(CDIH)=36.771     E(NOE )=17.004     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1593.128        E(kin)=807.186       temperature=1006.678   |
 | Etotal =785.942    grad(E)=63.823     E(BOND)=254.721    E(ANGL)=341.836    |
 | E(IMPR)=105.638    E(VDW )=25.313     E(CDIH)=39.487     E(NOE )=18.946     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1576.523        E(kin)=785.767       temperature=979.965    |
 | Etotal =790.756    grad(E)=64.008     E(BOND)=269.360    E(ANGL)=360.111    |
 | E(IMPR)=80.768     E(VDW )=24.994     E(CDIH)=38.019     E(NOE )=17.504     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1602.648        E(kin)=777.791       temperature=970.017    |
 | Etotal =824.857    grad(E)=65.183     E(BOND)=250.540    E(ANGL)=374.208    |
 | E(IMPR)=109.108    E(VDW )=26.011     E(CDIH)=46.069     E(NOE )=18.923     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1614.031        E(kin)=802.489       temperature=1000.820   |
 | Etotal =811.542    grad(E)=65.296     E(BOND)=251.250    E(ANGL)=370.525    |
 | E(IMPR)=100.363    E(VDW )=26.640     E(CDIH)=40.461     E(NOE )=22.304     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1626.399        E(kin)=812.016       temperature=1012.702   |
 | Etotal =814.383    grad(E)=66.522     E(BOND)=295.363    E(ANGL)=345.884    |
 | E(IMPR)=82.374     E(VDW )=26.499     E(CDIH)=44.575     E(NOE )=19.689     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1650.103        E(kin)=803.466       temperature=1002.038   |
 | Etotal =846.637    grad(E)=68.423     E(BOND)=289.561    E(ANGL)=369.166    |
 | E(IMPR)=102.381    E(VDW )=27.075     E(CDIH)=46.030     E(NOE )=12.425     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1605.429        E(kin)=820.463       temperature=1023.236   |
 | Etotal =784.967    grad(E)=63.181     E(BOND)=298.278    E(ANGL)=329.789    |
 | E(IMPR)=81.683     E(VDW )=25.601     E(CDIH)=33.966     E(NOE )=15.649     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1609.803        E(kin)=805.029       temperature=1003.987   |
 | Etotal =804.774    grad(E)=61.254     E(BOND)=273.908    E(ANGL)=358.227    |
 | E(IMPR)=95.591     E(VDW )=23.138     E(CDIH)=37.302     E(NOE )=16.609     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1582.379        E(kin)=812.060       temperature=1012.757   |
 | Etotal =770.318    grad(E)=62.072     E(BOND)=254.212    E(ANGL)=360.938    |
 | E(IMPR)=80.575     E(VDW )=24.085     E(CDIH)=41.241     E(NOE )=9.267      |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1593.600        E(kin)=889.614       temperature=1109.478   |
 | Etotal =703.986    grad(E)=58.483     E(BOND)=206.833    E(ANGL)=352.064    |
 | E(IMPR)=74.548     E(VDW )=22.116     E(CDIH)=41.358     E(NOE )=7.066      |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1546.926        E(kin)=821.114       temperature=1024.048   |
 | Etotal =725.812    grad(E)=62.765     E(BOND)=233.714    E(ANGL)=330.914    |
 | E(IMPR)=94.678     E(VDW )=22.935     E(CDIH)=26.413     E(NOE )=17.158     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1581.581        E(kin)=786.669       temperature=981.090    |
 | Etotal =794.912    grad(E)=65.193     E(BOND)=263.052    E(ANGL)=370.963    |
 | E(IMPR)=96.683     E(VDW )=24.003     E(CDIH)=20.507     E(NOE )=19.705     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1562.884        E(kin)=799.797       temperature=997.463    |
 | Etotal =763.087    grad(E)=64.542     E(BOND)=269.708    E(ANGL)=345.507    |
 | E(IMPR)=73.231     E(VDW )=24.700     E(CDIH)=25.344     E(NOE )=24.598     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1622.311        E(kin)=779.487       temperature=972.133    |
 | Etotal =842.825    grad(E)=66.604     E(BOND)=282.562    E(ANGL)=385.129    |
 | E(IMPR)=106.563    E(VDW )=26.703     E(CDIH)=25.604     E(NOE )=16.262     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1605.547        E(kin)=820.835       temperature=1023.700   |
 | Etotal =784.712    grad(E)=63.822     E(BOND)=248.695    E(ANGL)=365.189    |
 | E(IMPR)=102.244    E(VDW )=27.257     E(CDIH)=22.421     E(NOE )=18.907     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1600.177        E(kin)=870.459       temperature=1085.588   |
 | Etotal =729.718    grad(E)=63.529     E(BOND)=221.372    E(ANGL)=339.665    |
 | E(IMPR)=89.097     E(VDW )=29.369     E(CDIH)=29.808     E(NOE )=20.407     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1636.855        E(kin)=787.410       temperature=982.014    |
 | Etotal =849.445    grad(E)=69.149     E(BOND)=279.367    E(ANGL)=402.380    |
 | E(IMPR)=96.547     E(VDW )=29.140     E(CDIH)=29.068     E(NOE )=12.943     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1586.923        E(kin)=790.484       temperature=985.848    |
 | Etotal =796.439    grad(E)=65.852     E(BOND)=256.796    E(ANGL)=378.275    |
 | E(IMPR)=83.563     E(VDW )=27.300     E(CDIH)=38.836     E(NOE )=11.671     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1604.372        E(kin)=815.464       temperature=1017.002   |
 | Etotal =788.908    grad(E)=64.881     E(BOND)=263.988    E(ANGL)=344.285    |
 | E(IMPR)=99.100     E(VDW )=27.666     E(CDIH)=36.077     E(NOE )=17.792     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1584.137        E(kin)=811.340       temperature=1011.859   |
 | Etotal =772.797    grad(E)=64.931     E(BOND)=247.407    E(ANGL)=384.289    |
 | E(IMPR)=60.985     E(VDW )=26.156     E(CDIH)=39.321     E(NOE )=14.640     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1607.153        E(kin)=833.856       temperature=1039.940   |
 | Etotal =773.297    grad(E)=62.765     E(BOND)=255.132    E(ANGL)=362.384    |
 | E(IMPR)=77.468     E(VDW )=23.867     E(CDIH)=36.136     E(NOE )=18.310     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1626.652        E(kin)=785.335       temperature=979.427    |
 | Etotal =841.317    grad(E)=65.316     E(BOND)=274.267    E(ANGL)=390.888    |
 | E(IMPR)=94.658     E(VDW )=22.405     E(CDIH)=35.043     E(NOE )=24.056     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1583.034        E(kin)=797.204       temperature=994.229    |
 | Etotal =785.830    grad(E)=62.795     E(BOND)=221.733    E(ANGL)=393.969    |
 | E(IMPR)=84.713     E(VDW )=20.787     E(CDIH)=43.752     E(NOE )=20.876     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1579.118        E(kin)=819.753       temperature=1022.351   |
 | Etotal =759.365    grad(E)=64.038     E(BOND)=261.109    E(ANGL)=357.350    |
 | E(IMPR)=68.117     E(VDW )=17.831     E(CDIH)=40.312     E(NOE )=14.647     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1572.297        E(kin)=819.167       temperature=1021.619   |
 | Etotal =753.130    grad(E)=62.814     E(BOND)=237.203    E(ANGL)=345.872    |
 | E(IMPR)=88.349     E(VDW )=17.020     E(CDIH)=43.057     E(NOE )=21.630     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1587.258        E(kin)=795.567       temperature=992.187    |
 | Etotal =791.691    grad(E)=64.001     E(BOND)=283.046    E(ANGL)=357.812    |
 | E(IMPR)=68.236     E(VDW )=17.414     E(CDIH)=49.408     E(NOE )=15.776     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1597.874        E(kin)=769.815       temperature=960.071    |
 | Etotal =828.058    grad(E)=67.444     E(BOND)=278.825    E(ANGL)=395.072    |
 | E(IMPR)=83.185     E(VDW )=17.100     E(CDIH)=42.620     E(NOE )=11.255     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1599.301        E(kin)=803.293       temperature=1001.822   |
 | Etotal =796.009    grad(E)=67.490     E(BOND)=262.697    E(ANGL)=385.566    |
 | E(IMPR)=84.386     E(VDW )=18.021     E(CDIH)=36.498     E(NOE )=8.840      |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1605.081        E(kin)=788.013       temperature=982.767    |
 | Etotal =817.068    grad(E)=64.531     E(BOND)=250.075    E(ANGL)=404.411    |
 | E(IMPR)=89.143     E(VDW )=18.658     E(CDIH)=41.415     E(NOE )=13.366     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1612.686        E(kin)=779.499       temperature=972.148    |
 | Etotal =833.187    grad(E)=67.807     E(BOND)=250.136    E(ANGL)=421.493    |
 | E(IMPR)=87.084     E(VDW )=19.740     E(CDIH)=42.633     E(NOE )=12.100     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1592.672        E(kin)=823.284       temperature=1026.755   |
 | Etotal =769.388    grad(E)=67.641     E(BOND)=268.030    E(ANGL)=358.318    |
 | E(IMPR)=75.194     E(VDW )=21.676     E(CDIH)=31.234     E(NOE )=14.935     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1603.083        E(kin)=802.108       temperature=1000.345   |
 | Etotal =800.975    grad(E)=68.187     E(BOND)=283.263    E(ANGL)=359.936    |
 | E(IMPR)=65.664     E(VDW )=22.136     E(CDIH)=51.673     E(NOE )=18.304     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1581.390        E(kin)=780.749       temperature=973.707    |
 | Etotal =800.641    grad(E)=67.136     E(BOND)=278.920    E(ANGL)=365.421    |
 | E(IMPR)=88.889     E(VDW )=20.156     E(CDIH)=35.928     E(NOE )=11.328     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1572.767        E(kin)=791.532       temperature=987.155    |
 | Etotal =781.235    grad(E)=65.983     E(BOND)=324.864    E(ANGL)=310.697    |
 | E(IMPR)=67.784     E(VDW )=19.241     E(CDIH)=38.230     E(NOE )=20.419     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1602.155        E(kin)=796.008       temperature=992.737    |
 | Etotal =806.147    grad(E)=66.960     E(BOND)=272.686    E(ANGL)=362.746    |
 | E(IMPR)=94.444     E(VDW )=18.179     E(CDIH)=41.442     E(NOE )=16.651     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1610.397        E(kin)=854.341       temperature=1065.487   |
 | Etotal =756.056    grad(E)=64.855     E(BOND)=250.663    E(ANGL)=355.190    |
 | E(IMPR)=68.859     E(VDW )=18.556     E(CDIH)=50.573     E(NOE )=12.217     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1617.674        E(kin)=796.497       temperature=993.346    |
 | Etotal =821.177    grad(E)=68.111     E(BOND)=274.155    E(ANGL)=360.339    |
 | E(IMPR)=91.841     E(VDW )=20.048     E(CDIH)=49.108     E(NOE )=25.686     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1592.313        E(kin)=777.754       temperature=969.971    |
 | Etotal =814.559    grad(E)=70.084     E(BOND)=268.207    E(ANGL)=392.907    |
 | E(IMPR)=77.562     E(VDW )=20.452     E(CDIH)=36.082     E(NOE )=19.349     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1584.779        E(kin)=786.057       temperature=980.327    |
 | Etotal =798.723    grad(E)=67.359     E(BOND)=274.392    E(ANGL)=367.539    |
 | E(IMPR)=76.995     E(VDW )=17.813     E(CDIH)=31.327     E(NOE )=30.658     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1603.537        E(kin)=777.088       temperature=969.142    |
 | Etotal =826.449    grad(E)=70.710     E(BOND)=308.164    E(ANGL)=352.464    |
 | E(IMPR)=84.142     E(VDW )=19.350     E(CDIH)=35.832     E(NOE )=26.496     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1630.276        E(kin)=810.469       temperature=1010.772   |
 | Etotal =819.807    grad(E)=66.058     E(BOND)=274.664    E(ANGL)=389.077    |
 | E(IMPR)=69.688     E(VDW )=20.463     E(CDIH)=40.072     E(NOE )=25.843     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1630.485        E(kin)=800.223       temperature=997.994    |
 | Etotal =830.262    grad(E)=69.249     E(BOND)=277.679    E(ANGL)=402.050    |
 | E(IMPR)=82.651     E(VDW )=19.738     E(CDIH)=25.044     E(NOE )=23.100     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1613.323        E(kin)=814.181       temperature=1015.401   |
 | Etotal =799.142    grad(E)=67.225     E(BOND)=271.706    E(ANGL)=365.760    |
 | E(IMPR)=86.031     E(VDW )=20.104     E(CDIH)=38.608     E(NOE )=16.933     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1626.109        E(kin)=796.898       temperature=993.847    |
 | Etotal =829.211    grad(E)=69.208     E(BOND)=272.477    E(ANGL)=382.267    |
 | E(IMPR)=94.685     E(VDW )=18.838     E(CDIH)=45.222     E(NOE )=15.722     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1630.369        E(kin)=798.318       temperature=995.618    |
 | Etotal =832.051    grad(E)=67.927     E(BOND)=298.393    E(ANGL)=366.976    |
 | E(IMPR)=90.466     E(VDW )=19.192     E(CDIH)=43.638     E(NOE )=13.385     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1636.902        E(kin)=807.424       temperature=1006.974   |
 | Etotal =829.478    grad(E)=69.115     E(BOND)=286.472    E(ANGL)=384.368    |
 | E(IMPR)=85.140     E(VDW )=18.628     E(CDIH)=37.186     E(NOE )=17.684     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1608.340        E(kin)=820.170       temperature=1022.871   |
 | Etotal =788.169    grad(E)=67.303     E(BOND)=267.306    E(ANGL)=371.985    |
 | E(IMPR)=79.297     E(VDW )=18.199     E(CDIH)=33.929     E(NOE )=17.453     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1607.891        E(kin)=751.109       temperature=936.742    |
 | Etotal =856.782    grad(E)=71.904     E(BOND)=296.328    E(ANGL)=389.996    |
 | E(IMPR)=85.041     E(VDW )=17.443     E(CDIH)=34.885     E(NOE )=33.090     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1643.551        E(kin)=817.147       temperature=1019.100   |
 | Etotal =826.404    grad(E)=70.563     E(BOND)=294.561    E(ANGL)=381.315    |
 | E(IMPR)=74.545     E(VDW )=18.300     E(CDIH)=33.998     E(NOE )=23.685     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1636.130        E(kin)=781.869       temperature=975.104    |
 | Etotal =854.261    grad(E)=70.036     E(BOND)=311.323    E(ANGL)=375.560    |
 | E(IMPR)=88.415     E(VDW )=18.477     E(CDIH)=38.747     E(NOE )=21.740     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1612.600        E(kin)=797.383       temperature=994.451    |
 | Etotal =815.218    grad(E)=67.372     E(BOND)=250.438    E(ANGL)=418.006    |
 | E(IMPR)=72.551     E(VDW )=17.081     E(CDIH)=37.190     E(NOE )=19.951     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1629.070        E(kin)=839.693       temperature=1047.218   |
 | Etotal =789.378    grad(E)=64.787     E(BOND)=242.330    E(ANGL)=386.974    |
 | E(IMPR)=95.088     E(VDW )=16.905     E(CDIH)=36.124     E(NOE )=11.956     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1636.138        E(kin)=787.426       temperature=982.034    |
 | Etotal =848.712    grad(E)=68.492     E(BOND)=292.014    E(ANGL)=394.089    |
 | E(IMPR)=88.335     E(VDW )=17.825     E(CDIH)=42.575     E(NOE )=13.875     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1637.933        E(kin)=813.549       temperature=1014.613   |
 | Etotal =824.384    grad(E)=65.458     E(BOND)=249.696    E(ANGL)=400.961    |
 | E(IMPR)=89.320     E(VDW )=17.213     E(CDIH)=44.712     E(NOE )=22.482     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1659.393        E(kin)=806.293       temperature=1005.564   |
 | Etotal =853.100    grad(E)=68.965     E(BOND)=272.175    E(ANGL)=408.461    |
 | E(IMPR)=80.381     E(VDW )=16.934     E(CDIH)=54.753     E(NOE )=20.397     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1660.259        E(kin)=762.937       temperature=951.493    |
 | Etotal =897.322    grad(E)=69.752     E(BOND)=292.289    E(ANGL)=434.065    |
 | E(IMPR)=81.644     E(VDW )=19.209     E(CDIH)=53.825     E(NOE )=16.291     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1673.974        E(kin)=769.387       temperature=959.537    |
 | Etotal =904.587    grad(E)=70.465     E(BOND)=294.166    E(ANGL)=431.391    |
 | E(IMPR)=81.396     E(VDW )=19.332     E(CDIH)=57.706     E(NOE )=20.597     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1636.408        E(kin)=818.163       temperature=1020.368   |
 | Etotal =818.245    grad(E)=66.734     E(BOND)=278.042    E(ANGL)=355.819    |
 | E(IMPR)=89.747     E(VDW )=20.577     E(CDIH)=51.468     E(NOE )=22.593     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1673.682        E(kin)=749.467       temperature=934.694    |
 | Etotal =924.215    grad(E)=69.648     E(BOND)=298.186    E(ANGL)=451.986    |
 | E(IMPR)=78.566     E(VDW )=20.093     E(CDIH)=53.000     E(NOE )=22.384     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1654.810        E(kin)=821.442       temperature=1024.457   |
 | Etotal =833.368    grad(E)=65.968     E(BOND)=264.320    E(ANGL)=401.606    |
 | E(IMPR)=82.912     E(VDW )=20.699     E(CDIH)=44.584     E(NOE )=19.246     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1639.701        E(kin)=841.885       temperature=1049.952   |
 | Etotal =797.816    grad(E)=65.458     E(BOND)=268.808    E(ANGL)=360.556    |
 | E(IMPR)=92.470     E(VDW )=22.183     E(CDIH)=32.564     E(NOE )=21.235     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1646.046        E(kin)=793.578       temperature=989.707    |
 | Etotal =852.468    grad(E)=70.950     E(BOND)=307.846    E(ANGL)=388.363    |
 | E(IMPR)=66.358     E(VDW )=22.139     E(CDIH)=33.484     E(NOE )=34.277     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1653.621        E(kin)=812.796       temperature=1013.674   |
 | Etotal =840.825    grad(E)=66.987     E(BOND)=295.631    E(ANGL)=370.231    |
 | E(IMPR)=84.923     E(VDW )=24.681     E(CDIH)=35.845     E(NOE )=29.514     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1639.128        E(kin)=766.024       temperature=955.342    |
 | Etotal =873.104    grad(E)=71.718     E(BOND)=325.617    E(ANGL)=407.672    |
 | E(IMPR)=64.538     E(VDW )=24.087     E(CDIH)=34.702     E(NOE )=16.488     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1621.056        E(kin)=787.039       temperature=981.551    |
 | Etotal =834.017    grad(E)=68.650     E(BOND)=299.065    E(ANGL)=390.451    |
 | E(IMPR)=69.672     E(VDW )=20.277     E(CDIH)=38.554     E(NOE )=15.997     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1626.973        E(kin)=836.523       temperature=1043.265   |
 | Etotal =790.451    grad(E)=64.504     E(BOND)=293.612    E(ANGL)=341.800    |
 | E(IMPR)=75.479     E(VDW )=18.978     E(CDIH)=37.156     E(NOE )=23.426     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1625.375        E(kin)=811.844       temperature=1012.487   |
 | Etotal =813.532    grad(E)=69.169     E(BOND)=296.336    E(ANGL)=375.579    |
 | E(IMPR)=68.301     E(VDW )=19.459     E(CDIH)=37.982     E(NOE )=15.875     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1605.121        E(kin)=787.886       temperature=982.607    |
 | Etotal =817.236    grad(E)=68.379     E(BOND)=317.111    E(ANGL)=367.746    |
 | E(IMPR)=61.687     E(VDW )=19.365     E(CDIH)=33.128     E(NOE )=18.200     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1611.933        E(kin)=794.795       temperature=991.225    |
 | Etotal =817.138    grad(E)=70.015     E(BOND)=295.076    E(ANGL)=394.191    |
 | E(IMPR)=43.723     E(VDW )=20.410     E(CDIH)=33.898     E(NOE )=29.841     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1636.984        E(kin)=823.179       temperature=1026.624   |
 | Etotal =813.804    grad(E)=65.742     E(BOND)=290.753    E(ANGL)=368.748    |
 | E(IMPR)=70.506     E(VDW )=22.301     E(CDIH)=36.974     E(NOE )=24.522     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1641.707        E(kin)=837.715       temperature=1044.751   |
 | Etotal =803.993    grad(E)=65.763     E(BOND)=289.325    E(ANGL)=361.664    |
 | E(IMPR)=72.015     E(VDW )=22.312     E(CDIH)=37.149     E(NOE )=21.527     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1657.194        E(kin)=794.698       temperature=991.103    |
 | Etotal =862.496    grad(E)=68.619     E(BOND)=317.934    E(ANGL)=395.648    |
 | E(IMPR)=71.888     E(VDW )=21.639     E(CDIH)=37.204     E(NOE )=18.183     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1642.442        E(kin)=828.126       temperature=1032.793   |
 | Etotal =814.316    grad(E)=68.187     E(BOND)=276.848    E(ANGL)=370.425    |
 | E(IMPR)=87.861     E(VDW )=21.792     E(CDIH)=31.493     E(NOE )=25.896     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1649.099        E(kin)=799.713       temperature=997.358    |
 | Etotal =849.386    grad(E)=68.164     E(BOND)=291.278    E(ANGL)=414.691    |
 | E(IMPR)=67.646     E(VDW )=21.486     E(CDIH)=31.809     E(NOE )=22.477     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1615.558        E(kin)=778.344       temperature=970.708    |
 | Etotal =837.214    grad(E)=68.693     E(BOND)=289.947    E(ANGL)=391.385    |
 | E(IMPR)=83.326     E(VDW )=21.415     E(CDIH)=27.748     E(NOE )=23.393     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1633.063        E(kin)=826.880       temperature=1031.239   |
 | Etotal =806.183    grad(E)=67.082     E(BOND)=299.301    E(ANGL)=367.099    |
 | E(IMPR)=69.654     E(VDW )=22.261     E(CDIH)=27.252     E(NOE )=20.615     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1630.568        E(kin)=828.629       temperature=1033.421   |
 | Etotal =801.938    grad(E)=64.860     E(BOND)=284.109    E(ANGL)=370.880    |
 | E(IMPR)=84.840     E(VDW )=21.646     E(CDIH)=22.879     E(NOE )=17.585     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1627.824        E(kin)=809.646       temperature=1009.745   |
 | Etotal =818.178    grad(E)=67.883     E(BOND)=274.814    E(ANGL)=381.497    |
 | E(IMPR)=97.993     E(VDW )=19.931     E(CDIH)=28.916     E(NOE )=15.029     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1660.200        E(kin)=808.380       temperature=1008.167   |
 | Etotal =851.820    grad(E)=68.290     E(BOND)=266.343    E(ANGL)=432.118    |
 | E(IMPR)=84.247     E(VDW )=19.975     E(CDIH)=31.990     E(NOE )=17.146     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1612.459        E(kin)=822.869       temperature=1026.236   |
 | Etotal =789.590    grad(E)=66.435     E(BOND)=269.159    E(ANGL)=363.405    |
 | E(IMPR)=92.806     E(VDW )=19.441     E(CDIH)=30.296     E(NOE )=14.483     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1603.496        E(kin)=795.966       temperature=992.685    |
 | Etotal =807.530    grad(E)=66.778     E(BOND)=282.185    E(ANGL)=372.499    |
 | E(IMPR)=94.186     E(VDW )=18.225     E(CDIH)=24.833     E(NOE )=15.603     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1609.720        E(kin)=804.174       temperature=1002.921   |
 | Etotal =805.546    grad(E)=65.908     E(BOND)=270.743    E(ANGL)=403.077    |
 | E(IMPR)=69.905     E(VDW )=19.028     E(CDIH)=24.710     E(NOE )=18.083     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1588.224        E(kin)=809.407       temperature=1009.448   |
 | Etotal =778.817    grad(E)=64.349     E(BOND)=241.470    E(ANGL)=391.134    |
 | E(IMPR)=78.925     E(VDW )=17.475     E(CDIH)=25.869     E(NOE )=23.944     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1609.543        E(kin)=811.146       temperature=1011.617   |
 | Etotal =798.397    grad(E)=67.861     E(BOND)=277.270    E(ANGL)=371.099    |
 | E(IMPR)=75.910     E(VDW )=16.211     E(CDIH)=27.083     E(NOE )=30.824     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1611.737        E(kin)=810.726       temperature=1011.092   |
 | Etotal =801.011    grad(E)=67.955     E(BOND)=296.312    E(ANGL)=347.439    |
 | E(IMPR)=85.144     E(VDW )=16.605     E(CDIH)=27.649     E(NOE )=27.862     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1601.306        E(kin)=774.809       temperature=966.299    |
 | Etotal =826.497    grad(E)=69.116     E(BOND)=312.366    E(ANGL)=379.920    |
 | E(IMPR)=68.805     E(VDW )=16.856     E(CDIH)=25.714     E(NOE )=22.836     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1603.268        E(kin)=806.498       temperature=1005.820   |
 | Etotal =796.770    grad(E)=66.611     E(BOND)=266.321    E(ANGL)=381.741    |
 | E(IMPR)=78.144     E(VDW )=18.698     E(CDIH)=30.341     E(NOE )=21.525     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1590.652        E(kin)=842.023       temperature=1050.124   |
 | Etotal =748.629    grad(E)=65.371     E(BOND)=264.727    E(ANGL)=357.033    |
 | E(IMPR)=60.848     E(VDW )=20.000     E(CDIH)=36.876     E(NOE )=9.145      |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1622.394        E(kin)=823.065       temperature=1026.481   |
 | Etotal =799.329    grad(E)=68.012     E(BOND)=310.620    E(ANGL)=337.283    |
 | E(IMPR)=89.692     E(VDW )=18.820     E(CDIH)=27.333     E(NOE )=15.580     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1624.965        E(kin)=792.709       temperature=988.622    |
 | Etotal =832.257    grad(E)=70.862     E(BOND)=306.241    E(ANGL)=371.204    |
 | E(IMPR)=86.052     E(VDW )=19.360     E(CDIH)=24.938     E(NOE )=24.462     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1612.250        E(kin)=789.230       temperature=984.284    |
 | Etotal =823.020    grad(E)=70.883     E(BOND)=278.768    E(ANGL)=385.923    |
 | E(IMPR)=83.246     E(VDW )=19.342     E(CDIH)=32.463     E(NOE )=23.278     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1635.241        E(kin)=816.306       temperature=1018.052   |
 | Etotal =818.935    grad(E)=70.209     E(BOND)=306.463    E(ANGL)=365.798    |
 | E(IMPR)=67.093     E(VDW )=19.118     E(CDIH)=34.708     E(NOE )=25.756     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1608.903        E(kin)=840.069       temperature=1047.688   |
 | Etotal =768.834    grad(E)=65.497     E(BOND)=251.076    E(ANGL)=378.911    |
 | E(IMPR)=75.839     E(VDW )=18.864     E(CDIH)=24.756     E(NOE )=19.388     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1587.143        E(kin)=827.441       temperature=1031.939   |
 | Etotal =759.701    grad(E)=67.924     E(BOND)=244.695    E(ANGL)=384.193    |
 | E(IMPR)=77.859     E(VDW )=16.630     E(CDIH)=17.741     E(NOE )=18.584     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1595.118        E(kin)=795.759       temperature=992.426    |
 | Etotal =799.359    grad(E)=69.315     E(BOND)=284.055    E(ANGL)=360.826    |
 | E(IMPR)=92.803     E(VDW )=16.221     E(CDIH)=26.824     E(NOE )=18.631     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1597.045        E(kin)=805.958       temperature=1005.147   |
 | Etotal =791.087    grad(E)=65.605     E(BOND)=265.773    E(ANGL)=377.553    |
 | E(IMPR)=90.294     E(VDW )=15.473     E(CDIH)=24.156     E(NOE )=17.838     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1617.336        E(kin)=798.756       temperature=996.164    |
 | Etotal =818.580    grad(E)=68.211     E(BOND)=298.617    E(ANGL)=366.714    |
 | E(IMPR)=78.728     E(VDW )=16.507     E(CDIH)=41.076     E(NOE )=16.938     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1609.624        E(kin)=815.939       temperature=1017.594   |
 | Etotal =793.685    grad(E)=68.131     E(BOND)=288.818    E(ANGL)=365.374    |
 | E(IMPR)=69.237     E(VDW )=17.268     E(CDIH)=37.669     E(NOE )=15.319     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1600.231        E(kin)=845.316       temperature=1054.231   |
 | Etotal =754.916    grad(E)=67.179     E(BOND)=270.461    E(ANGL)=346.270    |
 | E(IMPR)=78.979     E(VDW )=16.846     E(CDIH)=28.962     E(NOE )=13.398     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1616.187        E(kin)=803.627       temperature=1002.239   |
 | Etotal =812.560    grad(E)=65.448     E(BOND)=256.473    E(ANGL)=405.345    |
 | E(IMPR)=81.804     E(VDW )=15.610     E(CDIH)=27.697     E(NOE )=25.631     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1637.489        E(kin)=765.317       temperature=954.461    |
 | Etotal =872.171    grad(E)=73.877     E(BOND)=327.526    E(ANGL)=399.743    |
 | E(IMPR)=95.460     E(VDW )=14.165     E(CDIH)=19.511     E(NOE )=15.767     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1610.335        E(kin)=797.876       temperature=995.067    |
 | Etotal =812.459    grad(E)=68.084     E(BOND)=274.981    E(ANGL)=395.648    |
 | E(IMPR)=82.707     E(VDW )=13.383     E(CDIH)=27.420     E(NOE )=18.320     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1617.542        E(kin)=773.880       temperature=965.140    |
 | Etotal =843.662    grad(E)=69.423     E(BOND)=300.429    E(ANGL)=402.968    |
 | E(IMPR)=70.317     E(VDW )=14.403     E(CDIH)=27.375     E(NOE )=28.169     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1603.317        E(kin)=814.673       temperature=1016.016   |
 | Etotal =788.643    grad(E)=67.810     E(BOND)=292.322    E(ANGL)=350.171    |
 | E(IMPR)=78.997     E(VDW )=15.689     E(CDIH)=26.788     E(NOE )=24.677     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1596.174        E(kin)=754.118       temperature=940.494    |
 | Etotal =842.056    grad(E)=71.407     E(BOND)=312.309    E(ANGL)=367.532    |
 | E(IMPR)=75.820     E(VDW )=18.593     E(CDIH)=34.376     E(NOE )=33.426     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1601.315        E(kin)=814.875       temperature=1016.267   |
 | Etotal =786.441    grad(E)=69.972     E(BOND)=307.991    E(ANGL)=328.208    |
 | E(IMPR)=85.555     E(VDW )=20.540     E(CDIH)=24.498     E(NOE )=19.648     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1578.242        E(kin)=803.082       temperature=1001.559   |
 | Etotal =775.160    grad(E)=66.852     E(BOND)=284.806    E(ANGL)=353.213    |
 | E(IMPR)=78.966     E(VDW )=20.569     E(CDIH)=22.342     E(NOE )=15.265     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1605.227        E(kin)=781.899       temperature=975.141    |
 | Etotal =823.328    grad(E)=68.936     E(BOND)=279.743    E(ANGL)=386.662    |
 | E(IMPR)=103.463    E(VDW )=21.505     E(CDIH)=22.233     E(NOE )=9.722      |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1624.813        E(kin)=802.833       temperature=1001.250   |
 | Etotal =821.980    grad(E)=71.560     E(BOND)=288.898    E(ANGL)=360.344    |
 | E(IMPR)=102.695    E(VDW )=22.428     E(CDIH)=27.034     E(NOE )=20.580     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1615.868        E(kin)=834.705       temperature=1040.999   |
 | Etotal =781.163    grad(E)=67.701     E(BOND)=253.622    E(ANGL)=372.686    |
 | E(IMPR)=83.079     E(VDW )=21.463     E(CDIH)=24.719     E(NOE )=25.593     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1616.624        E(kin)=827.938       temperature=1032.559   |
 | Etotal =788.686    grad(E)=68.074     E(BOND)=289.499    E(ANGL)=361.500    |
 | E(IMPR)=69.123     E(VDW )=20.268     E(CDIH)=32.838     E(NOE )=15.458     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1600.524        E(kin)=835.481       temperature=1041.965   |
 | Etotal =765.043    grad(E)=67.226     E(BOND)=260.287    E(ANGL)=367.838    |
 | E(IMPR)=78.251     E(VDW )=18.658     E(CDIH)=29.183     E(NOE )=10.826     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1573.757        E(kin)=787.114       temperature=981.645    |
 | Etotal =786.643    grad(E)=67.688     E(BOND)=284.008    E(ANGL)=373.854    |
 | E(IMPR)=66.817     E(VDW )=17.698     E(CDIH)=22.297     E(NOE )=21.969     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1577.648        E(kin)=792.098       temperature=987.860    |
 | Etotal =785.550    grad(E)=65.094     E(BOND)=258.091    E(ANGL)=390.476    |
 | E(IMPR)=83.652     E(VDW )=17.822     E(CDIH)=20.112     E(NOE )=15.396     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1580.022        E(kin)=801.896       temperature=1000.080   |
 | Etotal =778.127    grad(E)=66.385     E(BOND)=276.189    E(ANGL)=361.891    |
 | E(IMPR)=78.484     E(VDW )=16.775     E(CDIH)=24.572     E(NOE )=20.216     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1592.290        E(kin)=789.198       temperature=984.245    |
 | Etotal =803.092    grad(E)=68.398     E(BOND)=284.309    E(ANGL)=375.515    |
 | E(IMPR)=71.690     E(VDW )=17.186     E(CDIH)=36.648     E(NOE )=17.744     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1606.191        E(kin)=767.174       temperature=956.777    |
 | Etotal =839.018    grad(E)=67.488     E(BOND)=266.012    E(ANGL)=411.678    |
 | E(IMPR)=72.702     E(VDW )=19.050     E(CDIH)=49.980     E(NOE )=19.596     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1654.209        E(kin)=796.964       temperature=993.929    |
 | Etotal =857.246    grad(E)=70.078     E(BOND)=297.029    E(ANGL)=382.286    |
 | E(IMPR)=92.746     E(VDW )=18.461     E(CDIH)=48.658     E(NOE )=18.065     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1646.022        E(kin)=805.886       temperature=1005.057   |
 | Etotal =840.136    grad(E)=68.313     E(BOND)=284.964    E(ANGL)=412.433    |
 | E(IMPR)=65.529     E(VDW )=17.803     E(CDIH)=30.109     E(NOE )=29.298     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1589.721        E(kin)=780.638       temperature=973.569    |
 | Etotal =809.083    grad(E)=67.811     E(BOND)=262.438    E(ANGL)=402.626    |
 | E(IMPR)=83.118     E(VDW )=16.183     E(CDIH)=21.934     E(NOE )=22.785     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1627.053        E(kin)=799.413       temperature=996.983    |
 | Etotal =827.640    grad(E)=66.681     E(BOND)=274.824    E(ANGL)=413.619    |
 | E(IMPR)=75.658     E(VDW )=15.901     E(CDIH)=21.648     E(NOE )=25.989     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1644.890        E(kin)=808.480       temperature=1008.291   |
 | Etotal =836.411    grad(E)=67.403     E(BOND)=286.448    E(ANGL)=406.034    |
 | E(IMPR)=81.814     E(VDW )=16.189     E(CDIH)=26.153     E(NOE )=19.773     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1593.554        E(kin)=812.100       temperature=1012.806   |
 | Etotal =781.454    grad(E)=63.957     E(BOND)=233.547    E(ANGL)=413.091    |
 | E(IMPR)=84.051     E(VDW )=14.644     E(CDIH)=22.883     E(NOE )=13.240     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1599.634        E(kin)=818.644       temperature=1020.968   |
 | Etotal =780.990    grad(E)=61.443     E(BOND)=258.214    E(ANGL)=377.205    |
 | E(IMPR)=75.726     E(VDW )=16.270     E(CDIH)=29.184     E(NOE )=24.389     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1597.594        E(kin)=799.211       temperature=996.732    |
 | Etotal =798.383    grad(E)=64.727     E(BOND)=271.552    E(ANGL)=374.269    |
 | E(IMPR)=84.770     E(VDW )=17.032     E(CDIH)=35.682     E(NOE )=15.079     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1616.103        E(kin)=797.513       temperature=994.614    |
 | Etotal =818.589    grad(E)=69.567     E(BOND)=312.807    E(ANGL)=368.603    |
 | E(IMPR)=65.335     E(VDW )=18.061     E(CDIH)=35.914     E(NOE )=17.869     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1639.437        E(kin)=766.584       temperature=956.041    |
 | Etotal =872.853    grad(E)=69.328     E(BOND)=271.157    E(ANGL)=457.167    |
 | E(IMPR)=70.892     E(VDW )=23.083     E(CDIH)=25.121     E(NOE )=25.433     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3075.204        E(kin)=797.084       temperature=994.080    |
 | Etotal =2278.120   grad(E)=167.313    E(BOND)=297.314    E(ANGL)=920.141    |
 | E(IMPR)=988.099    E(VDW )=25.336     E(CDIH)=29.372     E(NOE )=17.858     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1888.921        E(kin)=898.298       temperature=1120.308   |
 | Etotal =990.623    grad(E)=108.614    E(BOND)=296.460    E(ANGL)=428.340    |
 | E(IMPR)=174.830    E(VDW )=26.829     E(CDIH)=38.852     E(NOE )=25.313     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1763.476        E(kin)=841.128       temperature=1049.008   |
 | Etotal =922.348    grad(E)=100.883    E(BOND)=327.909    E(ANGL)=343.173    |
 | E(IMPR)=161.905    E(VDW )=25.575     E(CDIH)=41.349     E(NOE )=22.438     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1741.807        E(kin)=782.659       temperature=976.089    |
 | Etotal =959.147    grad(E)=101.718    E(BOND)=269.442    E(ANGL)=446.550    |
 | E(IMPR)=169.042    E(VDW )=22.472     E(CDIH)=32.392     E(NOE )=19.249     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1723.984        E(kin)=834.415       temperature=1040.636   |
 | Etotal =889.569    grad(E)=99.206     E(BOND)=235.287    E(ANGL)=417.700    |
 | E(IMPR)=166.131    E(VDW )=21.452     E(CDIH)=34.914     E(NOE )=14.085     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1722.787        E(kin)=813.215       temperature=1014.197   |
 | Etotal =909.572    grad(E)=96.147     E(BOND)=269.175    E(ANGL)=430.775    |
 | E(IMPR)=128.891    E(VDW )=20.735     E(CDIH)=36.520     E(NOE )=23.475     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1705.740        E(kin)=762.643       temperature=951.126    |
 | Etotal =943.098    grad(E)=100.351    E(BOND)=280.378    E(ANGL)=473.172    |
 | E(IMPR)=117.786    E(VDW )=19.709     E(CDIH)=34.291     E(NOE )=17.762     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1719.721        E(kin)=827.971       temperature=1032.600   |
 | Etotal =891.750    grad(E)=98.479     E(BOND)=303.186    E(ANGL)=380.188    |
 | E(IMPR)=130.022    E(VDW )=19.021     E(CDIH)=39.762     E(NOE )=19.571     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1708.867        E(kin)=845.946       temperature=1055.017   |
 | Etotal =862.921    grad(E)=97.308     E(BOND)=261.802    E(ANGL)=407.107    |
 | E(IMPR)=113.202    E(VDW )=17.669     E(CDIH)=36.987     E(NOE )=26.155     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1717.411        E(kin)=831.040       temperature=1036.427   |
 | Etotal =886.371    grad(E)=97.185     E(BOND)=304.392    E(ANGL)=360.823    |
 | E(IMPR)=146.624    E(VDW )=16.588     E(CDIH)=39.473     E(NOE )=18.471     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1699.183        E(kin)=773.531       temperature=964.705    |
 | Etotal =925.652    grad(E)=101.895    E(BOND)=316.131    E(ANGL)=390.729    |
 | E(IMPR)=150.476    E(VDW )=16.648     E(CDIH)=32.594     E(NOE )=19.075     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1726.451        E(kin)=814.042       temperature=1015.228   |
 | Etotal =912.409    grad(E)=96.433     E(BOND)=286.706    E(ANGL)=442.687    |
 | E(IMPR)=114.735    E(VDW )=17.674     E(CDIH)=31.197     E(NOE )=19.409     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1698.366        E(kin)=772.468       temperature=963.379    |
 | Etotal =925.899    grad(E)=98.226     E(BOND)=286.785    E(ANGL)=413.669    |
 | E(IMPR)=150.493    E(VDW )=17.940     E(CDIH)=31.694     E(NOE )=25.319     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1730.358        E(kin)=797.929       temperature=995.133    |
 | Etotal =932.429    grad(E)=97.417     E(BOND)=298.022    E(ANGL)=394.136    |
 | E(IMPR)=146.744    E(VDW )=16.489     E(CDIH)=44.938     E(NOE )=32.099     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1716.690        E(kin)=867.204       temperature=1081.529   |
 | Etotal =849.486    grad(E)=97.002     E(BOND)=283.812    E(ANGL)=382.633    |
 | E(IMPR)=102.505    E(VDW )=15.773     E(CDIH)=36.753     E(NOE )=28.011     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1726.583        E(kin)=796.861       temperature=993.801    |
 | Etotal =929.722    grad(E)=100.765    E(BOND)=306.962    E(ANGL)=410.727    |
 | E(IMPR)=139.169    E(VDW )=17.149     E(CDIH)=39.122     E(NOE )=16.594     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1740.382        E(kin)=801.661       temperature=999.787    |
 | Etotal =938.721    grad(E)=101.263    E(BOND)=309.275    E(ANGL)=423.204    |
 | E(IMPR)=134.379    E(VDW )=17.239     E(CDIH)=37.887     E(NOE )=16.738     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1730.321        E(kin)=784.606       temperature=978.517    |
 | Etotal =945.715    grad(E)=102.064    E(BOND)=286.293    E(ANGL)=446.073    |
 | E(IMPR)=143.967    E(VDW )=17.900     E(CDIH)=41.028     E(NOE )=10.454     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1696.588        E(kin)=791.935       temperature=987.658    |
 | Etotal =904.653    grad(E)=97.606     E(BOND)=285.698    E(ANGL)=414.695    |
 | E(IMPR)=126.911    E(VDW )=18.881     E(CDIH)=32.060     E(NOE )=26.408     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1704.525        E(kin)=757.810       temperature=945.099    |
 | Etotal =946.715    grad(E)=100.946    E(BOND)=312.660    E(ANGL)=430.499    |
 | E(IMPR)=129.562    E(VDW )=18.224     E(CDIH)=33.159     E(NOE )=22.611     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1746.154        E(kin)=832.354       temperature=1038.066   |
 | Etotal =913.800    grad(E)=98.807     E(BOND)=307.537    E(ANGL)=425.854    |
 | E(IMPR)=83.944     E(VDW )=19.593     E(CDIH)=35.371     E(NOE )=41.501     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1715.194        E(kin)=805.398       temperature=1004.448   |
 | Etotal =909.795    grad(E)=99.040     E(BOND)=307.041    E(ANGL)=410.460    |
 | E(IMPR)=119.664    E(VDW )=19.760     E(CDIH)=30.982     E(NOE )=21.888     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1717.596        E(kin)=738.286       temperature=920.750    |
 | Etotal =979.310    grad(E)=106.216    E(BOND)=302.602    E(ANGL)=454.185    |
 | E(IMPR)=154.243    E(VDW )=20.709     E(CDIH)=29.880     E(NOE )=17.690     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1711.715        E(kin)=814.013       temperature=1015.192   |
 | Etotal =897.702    grad(E)=100.419    E(BOND)=276.839    E(ANGL)=436.001    |
 | E(IMPR)=116.729    E(VDW )=20.247     E(CDIH)=31.107     E(NOE )=16.778     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1688.497        E(kin)=861.770       temperature=1074.751   |
 | Etotal =826.727    grad(E)=92.218     E(BOND)=292.761    E(ANGL)=368.041    |
 | E(IMPR)=97.320     E(VDW )=20.237     E(CDIH)=29.880     E(NOE )=18.489     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1694.593        E(kin)=809.187       temperature=1009.173   |
 | Etotal =885.406    grad(E)=98.866     E(BOND)=277.891    E(ANGL)=420.400    |
 | E(IMPR)=124.994    E(VDW )=19.162     E(CDIH)=25.719     E(NOE )=17.239     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1706.689        E(kin)=772.550       temperature=963.481    |
 | Etotal =934.139    grad(E)=101.575    E(BOND)=301.508    E(ANGL)=436.887    |
 | E(IMPR)=119.475    E(VDW )=19.584     E(CDIH)=37.808     E(NOE )=18.877     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1703.716        E(kin)=804.546       temperature=1003.385   |
 | Etotal =899.170    grad(E)=99.376     E(BOND)=323.941    E(ANGL)=382.881    |
 | E(IMPR)=127.970    E(VDW )=19.366     E(CDIH)=31.924     E(NOE )=13.089     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1708.063        E(kin)=799.783       temperature=997.445    |
 | Etotal =908.280    grad(E)=97.539     E(BOND)=276.343    E(ANGL)=446.404    |
 | E(IMPR)=105.766    E(VDW )=19.341     E(CDIH)=38.821     E(NOE )=21.605     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1715.253        E(kin)=766.379       temperature=955.786    |
 | Etotal =948.874    grad(E)=102.245    E(BOND)=305.743    E(ANGL)=435.857    |
 | E(IMPR)=135.120    E(VDW )=17.989     E(CDIH)=43.247     E(NOE )=10.917     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1716.051        E(kin)=792.213       temperature=988.004    |
 | Etotal =923.838    grad(E)=98.666     E(BOND)=309.135    E(ANGL)=430.215    |
 | E(IMPR)=113.678    E(VDW )=16.583     E(CDIH)=41.812     E(NOE )=12.415     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1730.580        E(kin)=796.358       temperature=993.174    |
 | Etotal =934.222    grad(E)=102.608    E(BOND)=305.706    E(ANGL)=421.509    |
 | E(IMPR)=136.767    E(VDW )=16.564     E(CDIH)=35.134     E(NOE )=18.542     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1710.003        E(kin)=777.359       temperature=969.479    |
 | Etotal =932.644    grad(E)=102.770    E(BOND)=306.772    E(ANGL)=444.878    |
 | E(IMPR)=117.585    E(VDW )=16.462     E(CDIH)=24.936     E(NOE )=22.012     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1705.674        E(kin)=792.576       temperature=988.457    |
 | Etotal =913.097    grad(E)=99.545     E(BOND)=307.062    E(ANGL)=404.879    |
 | E(IMPR)=120.762    E(VDW )=16.319     E(CDIH)=25.287     E(NOE )=38.788     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1725.090        E(kin)=797.032       temperature=994.015    |
 | Etotal =928.058    grad(E)=100.111    E(BOND)=319.102    E(ANGL)=430.385    |
 | E(IMPR)=102.599    E(VDW )=17.356     E(CDIH)=33.936     E(NOE )=24.680     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1742.824        E(kin)=782.360       temperature=975.717    |
 | Etotal =960.464    grad(E)=104.924    E(BOND)=302.990    E(ANGL)=466.054    |
 | E(IMPR)=115.634    E(VDW )=15.638     E(CDIH)=35.323     E(NOE )=24.825     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1744.372        E(kin)=784.677       temperature=978.606    |
 | Etotal =959.695    grad(E)=100.810    E(BOND)=301.444    E(ANGL)=450.982    |
 | E(IMPR)=119.983    E(VDW )=16.587     E(CDIH)=43.759     E(NOE )=26.940     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1714.655        E(kin)=812.138       temperature=1012.854   |
 | Etotal =902.516    grad(E)=95.910     E(BOND)=344.764    E(ANGL)=379.721    |
 | E(IMPR)=98.755     E(VDW )=17.343     E(CDIH)=36.410     E(NOE )=25.523     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1732.000        E(kin)=812.282       temperature=1013.033   |
 | Etotal =919.718    grad(E)=100.276    E(BOND)=286.915    E(ANGL)=412.670    |
 | E(IMPR)=131.246    E(VDW )=18.737     E(CDIH)=40.212     E(NOE )=29.938     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1743.866        E(kin)=823.657       temperature=1027.219   |
 | Etotal =920.210    grad(E)=99.099     E(BOND)=305.714    E(ANGL)=405.183    |
 | E(IMPR)=117.625    E(VDW )=19.787     E(CDIH)=37.171     E(NOE )=34.729     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1756.612        E(kin)=815.941       temperature=1017.597   |
 | Etotal =940.671    grad(E)=100.135    E(BOND)=323.282    E(ANGL)=446.012    |
 | E(IMPR)=92.921     E(VDW )=20.089     E(CDIH)=34.652     E(NOE )=23.715     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1733.891        E(kin)=821.780       temperature=1024.879   |
 | Etotal =912.111    grad(E)=102.798    E(BOND)=328.826    E(ANGL)=358.150    |
 | E(IMPR)=133.128    E(VDW )=20.057     E(CDIH)=36.169     E(NOE )=35.780     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1728.120        E(kin)=774.433       temperature=965.830    |
 | Etotal =953.687    grad(E)=99.929     E(BOND)=306.318    E(ANGL)=482.330    |
 | E(IMPR)=92.771     E(VDW )=19.838     E(CDIH)=29.039     E(NOE )=23.392     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1740.393        E(kin)=825.033       temperature=1028.935   |
 | Etotal =915.360    grad(E)=102.004    E(BOND)=281.709    E(ANGL)=429.871    |
 | E(IMPR)=131.730    E(VDW )=19.605     E(CDIH)=35.014     E(NOE )=17.431     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1741.727        E(kin)=770.560       temperature=960.999    |
 | Etotal =971.167    grad(E)=105.534    E(BOND)=301.554    E(ANGL)=461.890    |
 | E(IMPR)=129.275    E(VDW )=18.668     E(CDIH)=34.189     E(NOE )=25.592     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1721.961        E(kin)=784.815       temperature=978.778    |
 | Etotal =937.146    grad(E)=102.252    E(BOND)=276.981    E(ANGL)=477.660    |
 | E(IMPR)=119.913    E(VDW )=22.010     E(CDIH)=28.763     E(NOE )=11.818     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1714.480        E(kin)=809.305       temperature=1009.320   |
 | Etotal =905.176    grad(E)=98.078     E(BOND)=326.569    E(ANGL)=390.302    |
 | E(IMPR)=111.819    E(VDW )=22.147     E(CDIH)=33.471     E(NOE )=20.868     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1716.194        E(kin)=792.751       temperature=988.676    |
 | Etotal =923.443    grad(E)=103.123    E(BOND)=294.640    E(ANGL)=420.726    |
 | E(IMPR)=130.854    E(VDW )=22.411     E(CDIH)=28.602     E(NOE )=26.209     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1725.927        E(kin)=758.320       temperature=945.735    |
 | Etotal =967.608    grad(E)=104.472    E(BOND)=302.734    E(ANGL)=469.870    |
 | E(IMPR)=129.565    E(VDW )=23.180     E(CDIH)=24.363     E(NOE )=17.897     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1733.615        E(kin)=810.214       temperature=1010.455   |
 | Etotal =923.400    grad(E)=101.268    E(BOND)=261.620    E(ANGL)=458.882    |
 | E(IMPR)=123.832    E(VDW )=24.642     E(CDIH)=26.876     E(NOE )=27.548     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1743.432        E(kin)=816.025       temperature=1017.701   |
 | Etotal =927.407    grad(E)=101.645    E(BOND)=291.668    E(ANGL)=449.546    |
 | E(IMPR)=111.350    E(VDW )=24.793     E(CDIH)=34.149     E(NOE )=15.902     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1712.402        E(kin)=795.444       temperature=992.034    |
 | Etotal =916.958    grad(E)=102.511    E(BOND)=297.056    E(ANGL)=426.755    |
 | E(IMPR)=120.881    E(VDW )=22.714     E(CDIH)=25.938     E(NOE )=23.614     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1714.129        E(kin)=834.882       temperature=1041.219   |
 | Etotal =879.246    grad(E)=99.881     E(BOND)=270.215    E(ANGL)=438.077    |
 | E(IMPR)=105.688    E(VDW )=21.415     E(CDIH)=27.694     E(NOE )=16.157     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1722.229        E(kin)=789.662       temperature=984.822    |
 | Etotal =932.567    grad(E)=98.847     E(BOND)=315.887    E(ANGL)=427.683    |
 | E(IMPR)=124.069    E(VDW )=19.684     E(CDIH)=27.481     E(NOE )=17.763     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1730.735        E(kin)=776.758       temperature=968.730    |
 | Etotal =953.977    grad(E)=103.197    E(BOND)=319.852    E(ANGL)=466.699    |
 | E(IMPR)=100.490    E(VDW )=20.577     E(CDIH)=27.503     E(NOE )=18.856     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1727.143        E(kin)=798.539       temperature=995.894    |
 | Etotal =928.603    grad(E)=102.393    E(BOND)=303.449    E(ANGL)=431.371    |
 | E(IMPR)=124.355    E(VDW )=20.851     E(CDIH)=29.072     E(NOE )=19.505     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1727.967        E(kin)=817.687       temperature=1019.774   |
 | Etotal =910.279    grad(E)=102.293    E(BOND)=313.217    E(ANGL)=426.792    |
 | E(IMPR)=105.047    E(VDW )=21.560     E(CDIH)=31.652     E(NOE )=12.011     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1699.811        E(kin)=855.093       temperature=1066.424   |
 | Etotal =844.718    grad(E)=92.283     E(BOND)=283.991    E(ANGL)=401.430    |
 | E(IMPR)=81.963     E(VDW )=20.783     E(CDIH)=38.094     E(NOE )=18.458     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1723.486        E(kin)=837.018       temperature=1043.883   |
 | Etotal =886.467    grad(E)=94.965     E(BOND)=279.266    E(ANGL)=383.469    |
 | E(IMPR)=135.742    E(VDW )=21.104     E(CDIH)=43.073     E(NOE )=23.813     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1728.788        E(kin)=799.764       temperature=997.421    |
 | Etotal =929.024    grad(E)=102.131    E(BOND)=293.068    E(ANGL)=443.132    |
 | E(IMPR)=119.779    E(VDW )=20.690     E(CDIH)=42.879     E(NOE )=9.476      |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1719.694        E(kin)=804.275       temperature=1003.048   |
 | Etotal =915.419    grad(E)=98.818     E(BOND)=268.343    E(ANGL)=438.365    |
 | E(IMPR)=130.699    E(VDW )=20.056     E(CDIH)=37.931     E(NOE )=20.024     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1741.560        E(kin)=798.764       temperature=996.174    |
 | Etotal =942.796    grad(E)=102.964    E(BOND)=311.788    E(ANGL)=444.420    |
 | E(IMPR)=110.715    E(VDW )=19.400     E(CDIH)=36.908     E(NOE )=19.564     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1700.458        E(kin)=794.251       temperature=990.546    |
 | Etotal =906.207    grad(E)=98.661     E(BOND)=274.994    E(ANGL)=438.586    |
 | E(IMPR)=117.058    E(VDW )=18.496     E(CDIH)=37.923     E(NOE )=19.150     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1721.366        E(kin)=811.629       temperature=1012.219   |
 | Etotal =909.737    grad(E)=99.049     E(BOND)=299.239    E(ANGL)=428.714    |
 | E(IMPR)=106.339    E(VDW )=18.698     E(CDIH)=37.327     E(NOE )=19.420     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1712.873        E(kin)=786.878       temperature=981.351    |
 | Etotal =925.994    grad(E)=98.536     E(BOND)=327.889    E(ANGL)=402.445    |
 | E(IMPR)=127.820    E(VDW )=18.716     E(CDIH)=33.312     E(NOE )=15.813     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1721.990        E(kin)=780.187       temperature=973.006    |
 | Etotal =941.803    grad(E)=104.122    E(BOND)=323.379    E(ANGL)=429.780    |
 | E(IMPR)=120.081    E(VDW )=21.688     E(CDIH)=29.758     E(NOE )=17.116     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1719.699        E(kin)=808.612       temperature=1008.457   |
 | Etotal =911.086    grad(E)=102.274    E(BOND)=313.774    E(ANGL)=425.971    |
 | E(IMPR)=95.834     E(VDW )=24.953     E(CDIH)=28.724     E(NOE )=21.832     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1737.262        E(kin)=800.647       temperature=998.522    |
 | Etotal =936.615    grad(E)=103.447    E(BOND)=325.223    E(ANGL)=410.090    |
 | E(IMPR)=127.763    E(VDW )=26.352     E(CDIH)=28.396     E(NOE )=18.791     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1722.048        E(kin)=814.869       temperature=1016.259   |
 | Etotal =907.180    grad(E)=101.566    E(BOND)=322.614    E(ANGL)=378.831    |
 | E(IMPR)=127.546    E(VDW )=25.386     E(CDIH)=29.719     E(NOE )=23.083     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1717.476        E(kin)=797.364       temperature=994.429    |
 | Etotal =920.111    grad(E)=100.716    E(BOND)=315.366    E(ANGL)=401.360    |
 | E(IMPR)=119.789    E(VDW )=24.191     E(CDIH)=26.498     E(NOE )=32.907     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1707.526        E(kin)=803.924       temperature=1002.610   |
 | Etotal =903.602    grad(E)=98.851     E(BOND)=279.567    E(ANGL)=439.610    |
 | E(IMPR)=112.471    E(VDW )=22.806     E(CDIH)=21.468     E(NOE )=27.680     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1699.941        E(kin)=795.373       temperature=991.946    |
 | Etotal =904.568    grad(E)=101.656    E(BOND)=317.342    E(ANGL)=381.521    |
 | E(IMPR)=137.790    E(VDW )=20.544     E(CDIH)=31.218     E(NOE )=16.153     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1710.842        E(kin)=765.876       temperature=955.159    |
 | Etotal =944.965    grad(E)=105.506    E(BOND)=289.817    E(ANGL)=432.840    |
 | E(IMPR)=154.998    E(VDW )=19.478     E(CDIH)=32.403     E(NOE )=15.429     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1727.915        E(kin)=793.408       temperature=989.494    |
 | Etotal =934.508    grad(E)=103.223    E(BOND)=315.594    E(ANGL)=421.884    |
 | E(IMPR)=122.209    E(VDW )=18.788     E(CDIH)=34.469     E(NOE )=21.565     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1714.616        E(kin)=788.541       temperature=983.425    |
 | Etotal =926.075    grad(E)=101.655    E(BOND)=301.789    E(ANGL)=436.445    |
 | E(IMPR)=125.422    E(VDW )=18.398     E(CDIH)=23.080     E(NOE )=20.941     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1709.079        E(kin)=814.290       temperature=1015.537   |
 | Etotal =894.789    grad(E)=102.466    E(BOND)=294.772    E(ANGL)=421.120    |
 | E(IMPR)=117.230    E(VDW )=18.971     E(CDIH)=19.850     E(NOE )=22.848     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1729.234        E(kin)=786.234       temperature=980.547    |
 | Etotal =943.000    grad(E)=106.389    E(BOND)=298.430    E(ANGL)=452.484    |
 | E(IMPR)=122.927    E(VDW )=20.993     E(CDIH)=22.606     E(NOE )=25.560     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1713.414        E(kin)=816.033       temperature=1017.711   |
 | Etotal =897.382    grad(E)=100.970    E(BOND)=286.999    E(ANGL)=429.494    |
 | E(IMPR)=110.034    E(VDW )=22.353     E(CDIH)=30.081     E(NOE )=18.421     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1713.090        E(kin)=834.757       temperature=1041.062   |
 | Etotal =878.333    grad(E)=97.605     E(BOND)=345.253    E(ANGL)=345.889    |
 | E(IMPR)=102.509    E(VDW )=25.652     E(CDIH)=39.921     E(NOE )=19.109     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1744.663        E(kin)=807.653       temperature=1007.260   |
 | Etotal =937.010    grad(E)=100.165    E(BOND)=300.634    E(ANGL)=402.488    |
 | E(IMPR)=134.997    E(VDW )=26.689     E(CDIH)=44.123     E(NOE )=28.079     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1726.482        E(kin)=824.892       temperature=1028.759   |
 | Etotal =901.590    grad(E)=99.851     E(BOND)=315.282    E(ANGL)=401.186    |
 | E(IMPR)=106.517    E(VDW )=23.386     E(CDIH)=35.848     E(NOE )=19.371     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1705.116        E(kin)=820.970       temperature=1023.868   |
 | Etotal =884.146    grad(E)=100.397    E(BOND)=278.865    E(ANGL)=383.106    |
 | E(IMPR)=154.561    E(VDW )=21.617     E(CDIH)=31.714     E(NOE )=14.283     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1699.984        E(kin)=834.345       temperature=1040.549   |
 | Etotal =865.639    grad(E)=95.152     E(BOND)=283.535    E(ANGL)=425.655    |
 | E(IMPR)=92.785     E(VDW )=20.184     E(CDIH)=27.988     E(NOE )=15.492     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1732.246        E(kin)=778.245       temperature=970.584    |
 | Etotal =954.001    grad(E)=104.352    E(BOND)=256.592    E(ANGL)=486.816    |
 | E(IMPR)=141.270    E(VDW )=19.697     E(CDIH)=30.449     E(NOE )=19.178     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1709.097        E(kin)=816.894       temperature=1018.785   |
 | Etotal =892.203    grad(E)=102.458    E(BOND)=279.315    E(ANGL)=435.929    |
 | E(IMPR)=113.187    E(VDW )=19.511     E(CDIH)=27.795     E(NOE )=16.465     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1712.290        E(kin)=830.177       temperature=1035.351   |
 | Etotal =882.112    grad(E)=102.520    E(BOND)=234.866    E(ANGL)=469.760    |
 | E(IMPR)=105.897    E(VDW )=18.231     E(CDIH)=31.963     E(NOE )=21.395     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1722.350        E(kin)=813.472       temperature=1014.518   |
 | Etotal =908.878    grad(E)=103.603    E(BOND)=297.402    E(ANGL)=436.993    |
 | E(IMPR)=97.648     E(VDW )=18.032     E(CDIH)=32.850     E(NOE )=25.952     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1718.787        E(kin)=849.204       temperature=1059.081   |
 | Etotal =869.583    grad(E)=100.852    E(BOND)=317.495    E(ANGL)=366.311    |
 | E(IMPR)=119.047    E(VDW )=16.955     E(CDIH)=27.564     E(NOE )=22.210     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1701.655        E(kin)=758.434       temperature=945.877    |
 | Etotal =943.221    grad(E)=105.008    E(BOND)=319.793    E(ANGL)=428.321    |
 | E(IMPR)=134.000    E(VDW )=16.500     E(CDIH)=24.891     E(NOE )=19.717     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1707.364        E(kin)=837.598       temperature=1044.607   |
 | Etotal =869.765    grad(E)=101.947    E(BOND)=277.660    E(ANGL)=394.482    |
 | E(IMPR)=132.094    E(VDW )=16.734     E(CDIH)=30.707     E(NOE )=18.088     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1752.124        E(kin)=762.900       temperature=951.446    |
 | Etotal =989.224    grad(E)=106.729    E(BOND)=340.505    E(ANGL)=434.975    |
 | E(IMPR)=142.760    E(VDW )=15.111     E(CDIH)=35.681     E(NOE )=20.193     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1729.149        E(kin)=775.358       temperature=966.984    |
 | Etotal =953.791    grad(E)=105.386    E(BOND)=322.508    E(ANGL)=414.205    |
 | E(IMPR)=159.619    E(VDW )=16.369     E(CDIH)=27.438     E(NOE )=13.652     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1719.609        E(kin)=788.845       temperature=983.804    |
 | Etotal =930.764    grad(E)=105.054    E(BOND)=302.021    E(ANGL)=426.229    |
 | E(IMPR)=140.756    E(VDW )=15.208     E(CDIH)=28.540     E(NOE )=18.012     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1717.255        E(kin)=810.937       temperature=1011.356   |
 | Etotal =906.318    grad(E)=100.143    E(BOND)=288.573    E(ANGL)=429.107    |
 | E(IMPR)=112.205    E(VDW )=16.564     E(CDIH)=30.155     E(NOE )=29.714     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1733.183        E(kin)=755.756       temperature=942.537    |
 | Etotal =977.427    grad(E)=105.070    E(BOND)=309.144    E(ANGL)=460.304    |
 | E(IMPR)=126.102    E(VDW )=17.110     E(CDIH)=25.174     E(NOE )=39.592     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1707.707        E(kin)=851.447       temperature=1061.877   |
 | Etotal =856.260    grad(E)=98.493     E(BOND)=248.875    E(ANGL)=435.205    |
 | E(IMPR)=104.052    E(VDW )=16.497     E(CDIH)=25.143     E(NOE )=26.488     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1740.296        E(kin)=810.641       temperature=1010.987   |
 | Etotal =929.654    grad(E)=106.156    E(BOND)=282.845    E(ANGL)=481.090    |
 | E(IMPR)=105.269    E(VDW )=15.931     E(CDIH)=31.327     E(NOE )=13.192     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1690.555        E(kin)=807.970       temperature=1007.655   |
 | Etotal =882.585    grad(E)=100.141    E(BOND)=321.369    E(ANGL)=385.432    |
 | E(IMPR)=103.494    E(VDW )=15.798     E(CDIH)=34.912     E(NOE )=21.580     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1720.897        E(kin)=759.502       temperature=947.209    |
 | Etotal =961.395    grad(E)=104.131    E(BOND)=321.206    E(ANGL)=465.276    |
 | E(IMPR)=97.136     E(VDW )=16.881     E(CDIH)=40.919     E(NOE )=19.978     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1737.242        E(kin)=807.706       temperature=1007.327   |
 | Etotal =929.536    grad(E)=102.291    E(BOND)=301.658    E(ANGL)=428.496    |
 | E(IMPR)=124.518    E(VDW )=17.881     E(CDIH)=37.466     E(NOE )=19.517     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1721.767        E(kin)=825.725       temperature=1029.798   |
 | Etotal =896.042    grad(E)=101.110    E(BOND)=289.541    E(ANGL)=410.742    |
 | E(IMPR)=124.773    E(VDW )=18.530     E(CDIH)=39.095     E(NOE )=13.360     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1716.537        E(kin)=853.071       temperature=1063.903   |
 | Etotal =863.466    grad(E)=103.633    E(BOND)=303.285    E(ANGL)=390.665    |
 | E(IMPR)=102.796    E(VDW )=18.823     E(CDIH)=33.831     E(NOE )=14.066     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1714.602        E(kin)=827.894       temperature=1032.504   |
 | Etotal =886.708    grad(E)=104.343    E(BOND)=303.203    E(ANGL)=391.030    |
 | E(IMPR)=121.082    E(VDW )=17.877     E(CDIH)=28.756     E(NOE )=24.760     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1713.298        E(kin)=804.239       temperature=1003.003   |
 | Etotal =909.058    grad(E)=104.514    E(BOND)=247.837    E(ANGL)=448.244    |
 | E(IMPR)=144.012    E(VDW )=17.907     E(CDIH)=30.856     E(NOE )=20.203     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1731.138        E(kin)=782.747       temperature=976.198    |
 | Etotal =948.392    grad(E)=106.441    E(BOND)=330.226    E(ANGL)=404.758    |
 | E(IMPR)=135.161    E(VDW )=19.784     E(CDIH)=36.510     E(NOE )=21.953     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1727.452        E(kin)=740.088       temperature=922.997    |
 | Etotal =987.364    grad(E)=109.652    E(BOND)=347.336    E(ANGL)=444.617    |
 | E(IMPR)=121.931    E(VDW )=21.059     E(CDIH)=34.284     E(NOE )=18.137     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1730.763        E(kin)=828.432       temperature=1033.175   |
 | Etotal =902.331    grad(E)=103.055    E(BOND)=295.285    E(ANGL)=416.837    |
 | E(IMPR)=114.376    E(VDW )=18.962     E(CDIH)=26.623     E(NOE )=30.249     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1725.887        E(kin)=793.034       temperature=989.029    |
 | Etotal =932.852    grad(E)=105.427    E(BOND)=318.074    E(ANGL)=430.934    |
 | E(IMPR)=117.440    E(VDW )=18.535     E(CDIH)=30.812     E(NOE )=17.057     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1733.803        E(kin)=793.664       temperature=989.814    |
 | Etotal =940.138    grad(E)=103.734    E(BOND)=320.967    E(ANGL)=444.741    |
 | E(IMPR)=106.226    E(VDW )=18.996     E(CDIH)=31.089     E(NOE )=18.119     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1709.858        E(kin)=830.251       temperature=1035.443   |
 | Etotal =879.607    grad(E)=97.989     E(BOND)=299.056    E(ANGL)=414.847    |
 | E(IMPR)=99.596     E(VDW )=19.784     E(CDIH)=28.588     E(NOE )=17.736     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1718.303        E(kin)=818.759       temperature=1021.111   |
 | Etotal =899.544    grad(E)=103.588    E(BOND)=291.336    E(ANGL)=422.647    |
 | E(IMPR)=106.070    E(VDW )=19.896     E(CDIH)=35.725     E(NOE )=23.870     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1701.865        E(kin)=833.923       temperature=1040.023   |
 | Etotal =867.941    grad(E)=99.835     E(BOND)=296.476    E(ANGL)=373.238    |
 | E(IMPR)=134.087    E(VDW )=20.798     E(CDIH)=29.636     E(NOE )=13.706     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1676.244        E(kin)=791.150       temperature=986.678    |
 | Etotal =885.094    grad(E)=95.211     E(BOND)=306.236    E(ANGL)=410.111    |
 | E(IMPR)=103.016    E(VDW )=21.102     E(CDIH)=30.621     E(NOE )=14.008     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1721.872        E(kin)=789.980       temperature=985.219    |
 | Etotal =931.892    grad(E)=104.647    E(BOND)=296.025    E(ANGL)=455.935    |
 | E(IMPR)=112.406    E(VDW )=21.497     E(CDIH)=32.751     E(NOE )=13.278     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1700.110        E(kin)=794.309       temperature=990.618    |
 | Etotal =905.802    grad(E)=98.994     E(BOND)=316.296    E(ANGL)=421.119    |
 | E(IMPR)=98.015     E(VDW )=20.335     E(CDIH)=28.895     E(NOE )=21.142     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1738.032        E(kin)=754.830       temperature=941.383    |
 | Etotal =983.201    grad(E)=106.484    E(BOND)=339.603    E(ANGL)=479.350    |
 | E(IMPR)=82.619     E(VDW )=21.269     E(CDIH)=37.398     E(NOE )=22.962     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1749.452        E(kin)=798.268       temperature=995.555    |
 | Etotal =951.184    grad(E)=103.062    E(BOND)=316.254    E(ANGL)=450.226    |
 | E(IMPR)=106.997    E(VDW )=20.564     E(CDIH)=38.034     E(NOE )=19.108     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1728.193        E(kin)=844.607       temperature=1053.347   |
 | Etotal =883.586    grad(E)=98.815     E(BOND)=284.936    E(ANGL)=424.324    |
 | E(IMPR)=91.767     E(VDW )=20.204     E(CDIH)=37.787     E(NOE )=24.568     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1727.985        E(kin)=799.336       temperature=996.888    |
 | Etotal =928.649    grad(E)=105.905    E(BOND)=331.320    E(ANGL)=415.445    |
 | E(IMPR)=118.717    E(VDW )=20.571     E(CDIH)=31.487     E(NOE )=11.109     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1708.040        E(kin)=795.013       temperature=991.497    |
 | Etotal =913.026    grad(E)=103.615    E(BOND)=291.663    E(ANGL)=410.582    |
 | E(IMPR)=140.178    E(VDW )=21.578     E(CDIH)=31.292     E(NOE )=17.733     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1708.303        E(kin)=810.141       temperature=1010.363   |
 | Etotal =898.162    grad(E)=102.476    E(BOND)=312.220    E(ANGL)=412.323    |
 | E(IMPR)=99.733     E(VDW )=21.887     E(CDIH)=32.281     E(NOE )=19.717     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1715.898        E(kin)=787.489       temperature=982.113    |
 | Etotal =928.409    grad(E)=102.029    E(BOND)=332.511    E(ANGL)=444.647    |
 | E(IMPR)=84.925     E(VDW )=21.660     E(CDIH)=29.972     E(NOE )=14.694     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1688.197        E(kin)=792.892       temperature=988.851    |
 | Etotal =895.305    grad(E)=98.271     E(BOND)=324.098    E(ANGL)=412.763    |
 | E(IMPR)=90.202     E(VDW )=18.969     E(CDIH)=28.413     E(NOE )=20.860     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1703.757        E(kin)=816.503       temperature=1018.297   |
 | Etotal =887.254    grad(E)=97.818     E(BOND)=319.547    E(ANGL)=399.365    |
 | E(IMPR)=96.097     E(VDW )=18.465     E(CDIH)=33.616     E(NOE )=20.164     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1713.699        E(kin)=796.703       temperature=993.603    |
 | Etotal =916.996    grad(E)=104.831    E(BOND)=311.806    E(ANGL)=446.427    |
 | E(IMPR)=97.046     E(VDW )=18.375     E(CDIH)=29.628     E(NOE )=13.714     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1717.900        E(kin)=791.514       temperature=987.133    |
 | Etotal =926.386    grad(E)=101.253    E(BOND)=332.718    E(ANGL)=443.536    |
 | E(IMPR)=76.622     E(VDW )=20.088     E(CDIH)=30.080     E(NOE )=23.342     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1712.649        E(kin)=808.929       temperature=1008.851   |
 | Etotal =903.720    grad(E)=102.463    E(BOND)=281.493    E(ANGL)=430.837    |
 | E(IMPR)=125.545    E(VDW )=19.244     E(CDIH)=31.337     E(NOE )=15.265     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1728.325        E(kin)=803.049       temperature=1001.519   |
 | Etotal =925.276    grad(E)=105.741    E(BOND)=303.513    E(ANGL)=447.474    |
 | E(IMPR)=105.635    E(VDW )=19.692     E(CDIH)=32.776     E(NOE )=16.186     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1716.440        E(kin)=740.723       temperature=923.788    |
 | Etotal =975.718    grad(E)=108.716    E(BOND)=369.564    E(ANGL)=408.161    |
 | E(IMPR)=128.540    E(VDW )=20.123     E(CDIH)=25.448     E(NOE )=23.882     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1705.594        E(kin)=779.002       temperature=971.529    |
 | Etotal =926.591    grad(E)=101.936    E(BOND)=345.438    E(ANGL)=434.542    |
 | E(IMPR)=77.159     E(VDW )=20.938     E(CDIH)=27.381     E(NOE )=21.134     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1718.179        E(kin)=835.229       temperature=1041.651   |
 | Etotal =882.950    grad(E)=101.714    E(BOND)=310.568    E(ANGL)=389.736    |
 | E(IMPR)=112.922    E(VDW )=20.892     E(CDIH)=26.476     E(NOE )=22.356     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1725.170        E(kin)=859.758       temperature=1072.242   |
 | Etotal =865.412    grad(E)=99.487     E(BOND)=265.363    E(ANGL)=425.647    |
 | E(IMPR)=100.601    E(VDW )=19.044     E(CDIH)=24.624     E(NOE )=30.134     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1739.355        E(kin)=778.484       temperature=970.882    |
 | Etotal =960.871    grad(E)=105.325    E(BOND)=354.479    E(ANGL)=442.260    |
 | E(IMPR)=98.449     E(VDW )=18.346     E(CDIH)=27.963     E(NOE )=19.374     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1721.449        E(kin)=814.512       temperature=1015.815   |
 | Etotal =906.936    grad(E)=103.730    E(BOND)=300.772    E(ANGL)=407.855    |
 | E(IMPR)=128.021    E(VDW )=17.677     E(CDIH)=29.821     E(NOE )=22.790     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2800.608        E(kin)=774.942       temperature=966.465    |
 | Etotal =2025.666   grad(E)=110.251    E(BOND)=312.396    E(ANGL)=418.543    |
 | E(IMPR)=123.114    E(VDW )=12.185     E(CDIH)=1138.607   E(NOE )=20.820     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1560.025        E(kin)=771.009       temperature=961.559    |
 | Etotal =789.016    grad(E)=77.280     E(BOND)=188.786    E(ANGL)=373.078    |
 | E(IMPR)=66.894     E(VDW )=16.260     E(CDIH)=30.971     E(NOE )=113.028    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01217     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1565.784        E(kin)=771.009       temperature=961.559    |
 | Etotal =794.775    grad(E)=77.281     E(BOND)=188.786    E(ANGL)=373.078    |
 | E(IMPR)=66.894     E(VDW )=22.018     E(CDIH)=30.971     E(NOE )=113.028    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1496.880        E(kin)=725.945       temperature=905.359    |
 | Etotal =770.935    grad(E)=80.358     E(BOND)=204.693    E(ANGL)=336.364    |
 | E(IMPR)=85.752     E(VDW )=20.421     E(CDIH)=46.626     E(NOE )=77.080     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00595     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1504.060        E(kin)=725.945       temperature=905.359    |
 | Etotal =778.114    grad(E)=80.358     E(BOND)=204.693    E(ANGL)=336.364    |
 | E(IMPR)=85.752     E(VDW )=27.600     E(CDIH)=46.626     E(NOE )=77.080     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1357.884        E(kin)=688.399       temperature=858.534    |
 | Etotal =669.484    grad(E)=71.634     E(BOND)=217.308    E(ANGL)=277.320    |
 | E(IMPR)=72.163     E(VDW )=18.360     E(CDIH)=24.783     E(NOE )=59.551     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01004     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1363.920        E(kin)=688.399       temperature=858.534    |
 | Etotal =675.521    grad(E)=71.636     E(BOND)=217.308    E(ANGL)=277.320    |
 | E(IMPR)=72.163     E(VDW )=24.397     E(CDIH)=24.783     E(NOE )=59.551     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1359.638        E(kin)=637.308       temperature=794.816    |
 | Etotal =722.329    grad(E)=75.422     E(BOND)=201.877    E(ANGL)=310.435    |
 | E(IMPR)=101.096    E(VDW )=20.699     E(CDIH)=34.142     E(NOE )=54.079     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993520     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1366.286        E(kin)=637.308       temperature=794.816    |
 | Etotal =728.978    grad(E)=75.426     E(BOND)=201.877    E(ANGL)=310.435    |
 | E(IMPR)=101.096    E(VDW )=27.348     E(CDIH)=34.142     E(NOE )=54.079     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1335.178        E(kin)=600.556       temperature=748.980    |
 | Etotal =734.622    grad(E)=78.901     E(BOND)=207.359    E(ANGL)=323.591    |
 | E(IMPR)=71.175     E(VDW )=33.805     E(CDIH)=16.953     E(NOE )=81.739     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.998641     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1346.866        E(kin)=600.556       temperature=748.980    |
 | Etotal =746.310    grad(E)=78.905     E(BOND)=207.359    E(ANGL)=323.591    |
 | E(IMPR)=71.175     E(VDW )=45.493     E(CDIH)=16.953     E(NOE )=81.739     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1236.222        E(kin)=537.457       temperature=670.287    |
 | Etotal =698.765    grad(E)=78.708     E(BOND)=174.563    E(ANGL)=311.900    |
 | E(IMPR)=82.153     E(VDW )=23.001     E(CDIH)=17.757     E(NOE )=89.391     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.957553     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1243.013        E(kin)=537.457       temperature=670.287    |
 | Etotal =705.556    grad(E)=78.711     E(BOND)=174.563    E(ANGL)=311.900    |
 | E(IMPR)=82.153     E(VDW )=29.792     E(CDIH)=17.757     E(NOE )=89.391     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1142.308        E(kin)=519.846       temperature=648.323    |
 | Etotal =622.462    grad(E)=70.917     E(BOND)=193.058    E(ANGL)=232.359    |
 | E(IMPR)=69.295     E(VDW )=27.683     E(CDIH)=19.425     E(NOE )=80.643     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997420     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1150.336        E(kin)=519.846       temperature=648.323    |
 | Etotal =630.491    grad(E)=70.928     E(BOND)=193.058    E(ANGL)=232.359    |
 | E(IMPR)=69.295     E(VDW )=35.711     E(CDIH)=19.425     E(NOE )=80.643     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1074.310        E(kin)=487.892       temperature=608.471    |
 | Etotal =586.419    grad(E)=72.536     E(BOND)=152.357    E(ANGL)=285.003    |
 | E(IMPR)=57.869     E(VDW )=29.887     E(CDIH)=24.001     E(NOE )=37.302     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01412     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1082.817        E(kin)=487.892       temperature=608.471    |
 | Etotal =594.926    grad(E)=72.544     E(BOND)=152.357    E(ANGL)=285.003    |
 | E(IMPR)=57.869     E(VDW )=38.394     E(CDIH)=24.001     E(NOE )=37.302     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1007.939        E(kin)=439.851       temperature=548.558    |
 | Etotal =568.088    grad(E)=71.385     E(BOND)=141.901    E(ANGL)=234.369    |
 | E(IMPR)=63.491     E(VDW )=34.768     E(CDIH)=20.223     E(NOE )=73.335     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997378     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1017.393        E(kin)=439.851       temperature=548.558    |
 | Etotal =577.542    grad(E)=71.407     E(BOND)=141.901    E(ANGL)=234.369    |
 | E(IMPR)=63.491     E(VDW )=44.222     E(CDIH)=20.223     E(NOE )=73.335     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=915.780         E(kin)=405.660       temperature=505.916    |
 | Etotal =510.120    grad(E)=65.308     E(BOND)=141.823    E(ANGL)=194.475    |
 | E(IMPR)=57.231     E(VDW )=45.296     E(CDIH)=36.166     E(NOE )=35.128     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01183     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=927.614         E(kin)=405.660       temperature=505.916    |
 | Etotal =521.955    grad(E)=65.328     E(BOND)=141.823    E(ANGL)=194.475    |
 | E(IMPR)=57.231     E(VDW )=57.131     E(CDIH)=36.166     E(NOE )=35.128     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=840.247         E(kin)=381.049       temperature=475.224    |
 | Etotal =459.198    grad(E)=59.112     E(BOND)=126.140    E(ANGL)=179.996    |
 | E(IMPR)=44.185     E(VDW )=36.934     E(CDIH)=25.922     E(NOE )=46.020     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05605     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=848.989         E(kin)=381.049       temperature=475.224    |
 | Etotal =467.940    grad(E)=59.135     E(BOND)=126.140    E(ANGL)=179.996    |
 | E(IMPR)=44.185     E(VDW )=45.676     E(CDIH)=25.922     E(NOE )=46.020     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=750.247         E(kin)=318.197       temperature=396.838    |
 | Etotal =432.050    grad(E)=53.935     E(BOND)=109.653    E(ANGL)=186.595    |
 | E(IMPR)=39.502     E(VDW )=19.996     E(CDIH)=31.661     E(NOE )=44.642     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992095     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=752.903         E(kin)=318.197       temperature=396.838    |
 | Etotal =434.705    grad(E)=53.957     E(BOND)=109.653    E(ANGL)=186.595    |
 | E(IMPR)=39.502     E(VDW )=22.652     E(CDIH)=31.661     E(NOE )=44.642     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=673.004         E(kin)=290.214       temperature=361.938    |
 | Etotal =382.791    grad(E)=51.516     E(BOND)=91.352     E(ANGL)=163.035    |
 | E(IMPR)=30.651     E(VDW )=25.779     E(CDIH)=21.354     E(NOE )=50.619     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03411     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=675.763         E(kin)=290.214       temperature=361.938    |
 | Etotal =385.550    grad(E)=51.545     E(BOND)=91.352     E(ANGL)=163.035    |
 | E(IMPR)=30.651     E(VDW )=28.538     E(CDIH)=21.354     E(NOE )=50.619     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=604.537         E(kin)=235.330       temperature=293.491    |
 | Etotal =369.207    grad(E)=54.019     E(BOND)=89.408     E(ANGL)=144.962    |
 | E(IMPR)=36.879     E(VDW )=26.032     E(CDIH)=18.395     E(NOE )=53.531     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.978303     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=608.217         E(kin)=235.330       temperature=293.491    |
 | Etotal =372.886    grad(E)=54.037     E(BOND)=89.408     E(ANGL)=144.962    |
 | E(IMPR)=36.879     E(VDW )=29.711     E(CDIH)=18.395     E(NOE )=53.531     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=502.133         E(kin)=197.867       temperature=246.769    |
 | Etotal =304.266    grad(E)=46.518     E(BOND)=73.167     E(ANGL)=120.687    |
 | E(IMPR)=27.521     E(VDW )=16.594     E(CDIH)=11.823     E(NOE )=54.473     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987076     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=502.861         E(kin)=197.867       temperature=246.769    |
 | Etotal =304.994    grad(E)=46.487     E(BOND)=73.167     E(ANGL)=120.687    |
 | E(IMPR)=27.521     E(VDW )=17.322     E(CDIH)=11.823     E(NOE )=54.473     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=427.544         E(kin)=162.699       temperature=202.909    |
 | Etotal =264.845    grad(E)=41.261     E(BOND)=72.661     E(ANGL)=93.263     |
 | E(IMPR)=19.849     E(VDW )=11.016     E(CDIH)=17.015     E(NOE )=51.041     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01455     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=426.297         E(kin)=162.699       temperature=202.909    |
 | Etotal =263.598    grad(E)=41.258     E(BOND)=72.661     E(ANGL)=93.263     |
 | E(IMPR)=19.849     E(VDW )=9.769      E(CDIH)=17.015     E(NOE )=51.041     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=341.851         E(kin)=120.097       temperature=149.778    |
 | Etotal =221.754    grad(E)=37.926     E(BOND)=49.004     E(ANGL)=75.366     |
 | E(IMPR)=17.755     E(VDW )=6.580      E(CDIH)=9.943      E(NOE )=63.107     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.998523     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=340.073         E(kin)=120.097       temperature=149.778    |
 | Etotal =219.975    grad(E)=37.896     E(BOND)=49.004     E(ANGL)=75.366     |
 | E(IMPR)=17.755     E(VDW )=4.801      E(CDIH)=9.943      E(NOE )=63.107     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=262.678         E(kin)=80.289        temperature=100.131    |
 | Etotal =182.389    grad(E)=32.190     E(BOND)=32.271     E(ANGL)=55.113     |
 | E(IMPR)=12.323     E(VDW )=4.341      E(CDIH)=9.509      E(NOE )=68.833     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00131     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =133.805    grad(E)=3.531      E(BOND)=5.056      E(ANGL)=21.919     |
 | E(IMPR)=3.486      E(VDW )=29.146     E(CDIH)=9.422      E(NOE )=64.777     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.147    grad(E)=2.081      E(BOND)=4.371      E(ANGL)=21.561     |
 | E(IMPR)=3.318      E(VDW )=24.336     E(CDIH)=10.437     E(NOE )=63.124     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =125.330    grad(E)=1.410      E(BOND)=4.482      E(ANGL)=21.715     |
 | E(IMPR)=3.212      E(VDW )=24.005     E(CDIH)=10.494     E(NOE )=61.423     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =123.734    grad(E)=1.370      E(BOND)=4.877      E(ANGL)=21.536     |
 | E(IMPR)=3.235      E(VDW )=22.913     E(CDIH)=10.951     E(NOE )=60.222     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =122.550    grad(E)=1.115      E(BOND)=4.509      E(ANGL)=21.234     |
 | E(IMPR)=3.244      E(VDW )=22.344     E(CDIH)=11.534     E(NOE )=59.685     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.246    grad(E)=1.341      E(BOND)=4.604      E(ANGL)=21.180     |
 | E(IMPR)=3.544      E(VDW )=20.954     E(CDIH)=11.637     E(NOE )=59.327     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.874    grad(E)=1.303      E(BOND)=4.393      E(ANGL)=21.598     |
 | E(IMPR)=3.443      E(VDW )=20.247     E(CDIH)=11.383     E(NOE )=58.810     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.696    grad(E)=0.836      E(BOND)=4.207      E(ANGL)=21.576     |
 | E(IMPR)=3.315      E(VDW )=19.525     E(CDIH)=11.775     E(NOE )=58.298     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.770    grad(E)=1.140      E(BOND)=3.920      E(ANGL)=20.956     |
 | E(IMPR)=3.233      E(VDW )=19.566     E(CDIH)=11.630     E(NOE )=58.465     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.824    grad(E)=0.880      E(BOND)=4.068      E(ANGL)=20.314     |
 | E(IMPR)=2.979      E(VDW )=19.916     E(CDIH)=11.413     E(NOE )=58.133     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.097    grad(E)=0.797      E(BOND)=3.966      E(ANGL)=19.988     |
 | E(IMPR)=2.883      E(VDW )=19.770     E(CDIH)=11.328     E(NOE )=58.161     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.471    grad(E)=0.760      E(BOND)=3.945      E(ANGL)=19.761     |
 | E(IMPR)=2.933      E(VDW )=19.027     E(CDIH)=11.359     E(NOE )=58.445     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.726    grad(E)=0.776      E(BOND)=3.897      E(ANGL)=19.734     |
 | E(IMPR)=2.972      E(VDW )=18.946     E(CDIH)=11.179     E(NOE )=57.998     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.094    grad(E)=0.820      E(BOND)=3.755      E(ANGL)=19.743     |
 | E(IMPR)=2.852      E(VDW )=18.588     E(CDIH)=11.047     E(NOE )=58.110     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.602    grad(E)=0.613      E(BOND)=3.579      E(ANGL)=19.731     |
 | E(IMPR)=2.852      E(VDW )=18.273     E(CDIH)=11.118     E(NOE )=58.049     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.322    grad(E)=0.439      E(BOND)=3.702      E(ANGL)=19.702     |
 | E(IMPR)=2.910      E(VDW )=18.120     E(CDIH)=11.323     E(NOE )=57.566     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.063    grad(E)=0.591      E(BOND)=3.719      E(ANGL)=19.884     |
 | E(IMPR)=2.903      E(VDW )=18.002     E(CDIH)=11.507     E(NOE )=57.048     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.843    grad(E)=0.495      E(BOND)=3.716      E(ANGL)=19.752     |
 | E(IMPR)=2.869      E(VDW )=18.120     E(CDIH)=11.647     E(NOE )=56.739     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.698    grad(E)=0.435      E(BOND)=3.680      E(ANGL)=19.697     |
 | E(IMPR)=2.894      E(VDW )=17.885     E(CDIH)=11.831     E(NOE )=56.710     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.534    grad(E)=0.457      E(BOND)=3.583      E(ANGL)=19.906     |
 | E(IMPR)=2.949      E(VDW )=17.612     E(CDIH)=11.839     E(NOE )=56.646     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.366    grad(E)=0.444      E(BOND)=3.644      E(ANGL)=19.913     |
 | E(IMPR)=2.939      E(VDW )=17.453     E(CDIH)=11.933     E(NOE )=56.484     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.257    grad(E)=0.276      E(BOND)=3.721      E(ANGL)=19.868     |
 | E(IMPR)=2.934      E(VDW )=17.488     E(CDIH)=12.308     E(NOE )=55.938     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.186    grad(E)=0.264      E(BOND)=3.724      E(ANGL)=19.774     |
 | E(IMPR)=2.925      E(VDW )=17.553     E(CDIH)=12.508     E(NOE )=55.703     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.062    grad(E)=0.392      E(BOND)=3.747      E(ANGL)=19.899     |
 | E(IMPR)=2.931      E(VDW )=17.504     E(CDIH)=12.515     E(NOE )=55.466     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.894    grad(E)=0.478      E(BOND)=3.737      E(ANGL)=20.107     |
 | E(IMPR)=2.947      E(VDW )=17.122     E(CDIH)=12.754     E(NOE )=55.228     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.692    grad(E)=0.509      E(BOND)=3.689      E(ANGL)=20.158     |
 | E(IMPR)=2.936      E(VDW )=16.999     E(CDIH)=12.649     E(NOE )=55.261     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.481    grad(E)=0.444      E(BOND)=3.739      E(ANGL)=20.135     |
 | E(IMPR)=2.867      E(VDW )=17.034     E(CDIH)=12.553     E(NOE )=55.153     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.252    grad(E)=0.453      E(BOND)=3.689      E(ANGL)=20.048     |
 | E(IMPR)=2.953      E(VDW )=17.015     E(CDIH)=12.523     E(NOE )=55.024     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.106    grad(E)=0.428      E(BOND)=3.647      E(ANGL)=20.061     |
 | E(IMPR)=2.887      E(VDW )=16.784     E(CDIH)=12.349     E(NOE )=55.378     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.850    grad(E)=0.628      E(BOND)=3.536      E(ANGL)=19.970     |
 | E(IMPR)=2.858      E(VDW )=16.575     E(CDIH)=12.277     E(NOE )=55.633     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.674    grad(E)=0.413      E(BOND)=3.586      E(ANGL)=20.002     |
 | E(IMPR)=2.840      E(VDW )=16.445     E(CDIH)=12.286     E(NOE )=55.515     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.541    grad(E)=0.390      E(BOND)=3.555      E(ANGL)=19.980     |
 | E(IMPR)=2.824      E(VDW )=16.414     E(CDIH)=12.194     E(NOE )=55.574     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.314    grad(E)=0.540      E(BOND)=3.530      E(ANGL)=19.966     |
 | E(IMPR)=2.863      E(VDW )=16.217     E(CDIH)=12.108     E(NOE )=55.629     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.008    grad(E)=0.402      E(BOND)=3.457      E(ANGL)=19.778     |
 | E(IMPR)=2.910      E(VDW )=15.913     E(CDIH)=12.218     E(NOE )=55.733     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.743    grad(E)=0.530      E(BOND)=3.436      E(ANGL)=19.834     |
 | E(IMPR)=2.869      E(VDW )=15.614     E(CDIH)=12.428     E(NOE )=55.561     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.582    grad(E)=0.312      E(BOND)=3.461      E(ANGL)=19.858     |
 | E(IMPR)=2.911      E(VDW )=15.453     E(CDIH)=12.474     E(NOE )=55.425     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.477    grad(E)=0.347      E(BOND)=3.533      E(ANGL)=19.856     |
 | E(IMPR)=2.929      E(VDW )=15.317     E(CDIH)=12.513     E(NOE )=55.329     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.387    grad(E)=0.274      E(BOND)=3.519      E(ANGL)=19.917     |
 | E(IMPR)=2.925      E(VDW )=15.189     E(CDIH)=12.566     E(NOE )=55.270     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.309    grad(E)=0.340      E(BOND)=3.524      E(ANGL)=19.855     |
 | E(IMPR)=2.932      E(VDW )=15.189     E(CDIH)=12.433     E(NOE )=55.375     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.232    grad(E)=0.216      E(BOND)=3.451      E(ANGL)=19.745     |
 | E(IMPR)=2.940      E(VDW )=15.183     E(CDIH)=12.340     E(NOE )=55.572     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.065 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.065  E(NOE)=  40.727

 NOEPRI: RMS diff. =   0.082,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.082,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.821342E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.086  Energy=    0.015 C=    1.000 Equil=  -70.065 Delta=   -6.979
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.154  Energy=    0.034 C=    1.000 Equil=  -31.762 Delta=  -10.608
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.905
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.90504     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.356206E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.511
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.511242     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.367
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.367399     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_43.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_43.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    44.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.214506363E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.07094     -0.23107     -0.23356
         ang. mom. [amu A/ps]  : -47205.58307-125145.96120 -37602.67765
         kin. ener. [Kcal/mol] :      3.63186
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1538.443        E(kin)=758.914       temperature=946.476    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1981.929        E(kin)=800.882       temperature=998.815    |
 | Etotal =1181.047   grad(E)=58.714     E(BOND)=220.765    E(ANGL)=388.193    |
 | E(IMPR)=74.437     E(VDW )=12.511     E(CDIH)=177.913    E(NOE )=307.228    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1931.854        E(kin)=840.483       temperature=1048.204   |
 | Etotal =1091.371   grad(E)=56.315     E(BOND)=200.330    E(ANGL)=368.301    |
 | E(IMPR)=81.110     E(VDW )=15.551     E(CDIH)=130.235    E(NOE )=295.843    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1772.295        E(kin)=820.107       temperature=1022.792   |
 | Etotal =952.188    grad(E)=56.671     E(BOND)=209.964    E(ANGL)=336.364    |
 | E(IMPR)=71.242     E(VDW )=18.826     E(CDIH)=99.270     E(NOE )=216.521    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1745.994        E(kin)=846.199       temperature=1055.333   |
 | Etotal =899.795    grad(E)=52.450     E(BOND)=166.891    E(ANGL)=339.382    |
 | E(IMPR)=85.449     E(VDW )=21.694     E(CDIH)=96.782     E(NOE )=189.597    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1724.436        E(kin)=836.851       temperature=1043.674   |
 | Etotal =887.585    grad(E)=53.761     E(BOND)=175.290    E(ANGL)=344.622    |
 | E(IMPR)=80.992     E(VDW )=20.416     E(CDIH)=91.614     E(NOE )=174.652    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1625.079        E(kin)=783.593       temperature=977.254    |
 | Etotal =841.486    grad(E)=53.433     E(BOND)=162.625    E(ANGL)=343.427    |
 | E(IMPR)=70.526     E(VDW )=19.401     E(CDIH)=82.950     E(NOE )=162.558    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1629.114        E(kin)=795.568       temperature=992.188    |
 | Etotal =833.546    grad(E)=53.403     E(BOND)=188.967    E(ANGL)=323.238    |
 | E(IMPR)=89.854     E(VDW )=18.170     E(CDIH)=82.831     E(NOE )=130.484    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1685.214        E(kin)=791.404       temperature=986.995    |
 | Etotal =893.810    grad(E)=57.022     E(BOND)=189.606    E(ANGL)=400.163    |
 | E(IMPR)=72.107     E(VDW )=18.493     E(CDIH)=82.238     E(NOE )=131.205    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1701.392        E(kin)=819.915       temperature=1022.552   |
 | Etotal =881.477    grad(E)=52.472     E(BOND)=165.718    E(ANGL)=415.260    |
 | E(IMPR)=99.301     E(VDW )=19.610     E(CDIH)=62.182     E(NOE )=119.406    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1723.169        E(kin)=787.393       temperature=981.993    |
 | Etotal =935.776    grad(E)=57.855     E(BOND)=228.278    E(ANGL)=360.174    |
 | E(IMPR)=119.187    E(VDW )=21.382     E(CDIH)=77.455     E(NOE )=129.299    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1681.410        E(kin)=770.773       temperature=961.265    |
 | Etotal =910.638    grad(E)=54.409     E(BOND)=182.688    E(ANGL)=386.724    |
 | E(IMPR)=107.628    E(VDW )=20.631     E(CDIH)=94.855     E(NOE )=118.110    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1751.906        E(kin)=865.093       temperature=1078.896   |
 | Etotal =886.812    grad(E)=54.470     E(BOND)=203.631    E(ANGL)=338.593    |
 | E(IMPR)=81.257     E(VDW )=20.334     E(CDIH)=103.067    E(NOE )=139.930    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1764.390        E(kin)=843.215       temperature=1051.611   |
 | Etotal =921.175    grad(E)=56.999     E(BOND)=202.070    E(ANGL)=358.606    |
 | E(IMPR)=90.017     E(VDW )=18.586     E(CDIH)=116.669    E(NOE )=135.228    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1746.544        E(kin)=808.740       temperature=1008.615   |
 | Etotal =937.804    grad(E)=56.160     E(BOND)=232.702    E(ANGL)=353.240    |
 | E(IMPR)=114.301    E(VDW )=17.677     E(CDIH)=106.341    E(NOE )=113.543    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1695.873        E(kin)=825.062       temperature=1028.971   |
 | Etotal =870.811    grad(E)=57.339     E(BOND)=217.567    E(ANGL)=353.173    |
 | E(IMPR)=88.382     E(VDW )=17.001     E(CDIH)=89.220     E(NOE )=105.468    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1622.709        E(kin)=870.104       temperature=1085.145   |
 | Etotal =752.605    grad(E)=51.993     E(BOND)=167.979    E(ANGL)=334.028    |
 | E(IMPR)=72.451     E(VDW )=16.021     E(CDIH)=68.813     E(NOE )=93.312     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1544.371        E(kin)=825.528       temperature=1029.553   |
 | Etotal =718.842    grad(E)=54.589     E(BOND)=193.423    E(ANGL)=345.140    |
 | E(IMPR)=92.279     E(VDW )=16.320     E(CDIH)=51.448     E(NOE )=20.233     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1499.525        E(kin)=804.515       temperature=1003.346   |
 | Etotal =695.010    grad(E)=53.423     E(BOND)=185.409    E(ANGL)=343.358    |
 | E(IMPR)=96.981     E(VDW )=17.239     E(CDIH)=43.550     E(NOE )=8.474      |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1467.084        E(kin)=792.216       temperature=988.007    |
 | Etotal =674.868    grad(E)=52.916     E(BOND)=171.758    E(ANGL)=322.394    |
 | E(IMPR)=85.547     E(VDW )=19.691     E(CDIH)=56.033     E(NOE )=19.446     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1483.336        E(kin)=757.253       temperature=944.404    |
 | Etotal =726.083    grad(E)=54.808     E(BOND)=183.337    E(ANGL)=352.874    |
 | E(IMPR)=84.494     E(VDW )=23.930     E(CDIH)=54.301     E(NOE )=27.147     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1476.047        E(kin)=811.817       temperature=1012.453   |
 | Etotal =664.230    grad(E)=51.136     E(BOND)=203.423    E(ANGL)=275.118    |
 | E(IMPR)=88.624     E(VDW )=28.803     E(CDIH)=44.596     E(NOE )=23.666     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1469.468        E(kin)=783.838       temperature=977.559    |
 | Etotal =685.631    grad(E)=54.589     E(BOND)=193.903    E(ANGL)=307.909    |
 | E(IMPR)=103.621    E(VDW )=32.214     E(CDIH)=36.453     E(NOE )=11.530     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1493.345        E(kin)=767.227       temperature=956.843    |
 | Etotal =726.118    grad(E)=54.804     E(BOND)=199.247    E(ANGL)=333.068    |
 | E(IMPR)=93.339     E(VDW )=34.695     E(CDIH)=45.042     E(NOE )=20.726     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1514.583        E(kin)=804.436       temperature=1003.248   |
 | Etotal =710.147    grad(E)=52.908     E(BOND)=177.704    E(ANGL)=349.543    |
 | E(IMPR)=90.934     E(VDW )=37.074     E(CDIH)=39.499     E(NOE )=15.392     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1550.370        E(kin)=810.960       temperature=1011.385   |
 | Etotal =739.410    grad(E)=54.164     E(BOND)=170.118    E(ANGL)=366.914    |
 | E(IMPR)=100.847    E(VDW )=40.174     E(CDIH)=38.136     E(NOE )=23.220     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1532.944        E(kin)=804.503       temperature=1003.332   |
 | Etotal =728.441    grad(E)=54.300     E(BOND)=185.889    E(ANGL)=340.582    |
 | E(IMPR)=106.772    E(VDW )=45.053     E(CDIH)=30.566     E(NOE )=19.578     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1573.401        E(kin)=777.191       temperature=969.270    |
 | Etotal =796.209    grad(E)=53.588     E(BOND)=184.745    E(ANGL)=384.750    |
 | E(IMPR)=129.900    E(VDW )=52.275     E(CDIH)=35.212     E(NOE )=9.328      |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1574.908        E(kin)=810.145       temperature=1010.368   |
 | Etotal =764.763    grad(E)=55.168     E(BOND)=205.376    E(ANGL)=362.680    |
 | E(IMPR)=106.562    E(VDW )=49.488     E(CDIH)=26.482     E(NOE )=14.175     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1576.816        E(kin)=787.564       temperature=982.206    |
 | Etotal =789.252    grad(E)=56.943     E(BOND)=183.545    E(ANGL)=381.926    |
 | E(IMPR)=115.101    E(VDW )=48.074     E(CDIH)=39.629     E(NOE )=20.977     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1583.315        E(kin)=830.394       temperature=1035.621   |
 | Etotal =752.921    grad(E)=57.505     E(BOND)=211.781    E(ANGL)=328.078    |
 | E(IMPR)=98.623     E(VDW )=48.202     E(CDIH)=50.040     E(NOE )=16.198     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1591.297        E(kin)=801.184       temperature=999.193    |
 | Etotal =790.113    grad(E)=55.929     E(BOND)=181.171    E(ANGL)=372.722    |
 | E(IMPR)=129.979    E(VDW )=47.404     E(CDIH)=40.308     E(NOE )=18.529     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1578.382        E(kin)=788.799       temperature=983.746    |
 | Etotal =789.583    grad(E)=55.518     E(BOND)=186.826    E(ANGL)=403.348    |
 | E(IMPR)=92.984     E(VDW )=47.280     E(CDIH)=38.065     E(NOE )=21.081     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1495.422        E(kin)=785.564       temperature=979.711    |
 | Etotal =709.858    grad(E)=52.856     E(BOND)=179.420    E(ANGL)=341.371    |
 | E(IMPR)=83.846     E(VDW )=40.985     E(CDIH)=26.080     E(NOE )=38.156     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1528.142        E(kin)=826.559       temperature=1030.839   |
 | Etotal =701.583    grad(E)=53.570     E(BOND)=181.144    E(ANGL)=320.701    |
 | E(IMPR)=91.794     E(VDW )=37.063     E(CDIH)=33.496     E(NOE )=37.385     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1526.948        E(kin)=770.834       temperature=961.342    |
 | Etotal =756.114    grad(E)=56.573     E(BOND)=211.246    E(ANGL)=321.666    |
 | E(IMPR)=109.144    E(VDW )=35.258     E(CDIH)=42.152     E(NOE )=36.647     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1519.564        E(kin)=840.264       temperature=1047.930   |
 | Etotal =679.300    grad(E)=54.329     E(BOND)=193.136    E(ANGL)=303.333    |
 | E(IMPR)=84.450     E(VDW )=35.854     E(CDIH)=40.339     E(NOE )=22.188     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1479.619        E(kin)=798.721       temperature=996.121    |
 | Etotal =680.898    grad(E)=54.020     E(BOND)=189.791    E(ANGL)=309.416    |
 | E(IMPR)=92.781     E(VDW )=34.715     E(CDIH)=37.106     E(NOE )=17.090     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1479.597        E(kin)=796.503       temperature=993.354    |
 | Etotal =683.094    grad(E)=55.501     E(BOND)=180.591    E(ANGL)=323.669    |
 | E(IMPR)=82.502     E(VDW )=35.837     E(CDIH)=30.341     E(NOE )=30.154     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1531.143        E(kin)=801.405       temperature=999.467    |
 | Etotal =729.738    grad(E)=55.235     E(BOND)=191.167    E(ANGL)=352.562    |
 | E(IMPR)=83.284     E(VDW )=37.830     E(CDIH)=36.715     E(NOE )=28.181     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1540.142        E(kin)=800.861       temperature=998.789    |
 | Etotal =739.281    grad(E)=54.760     E(BOND)=206.816    E(ANGL)=354.744    |
 | E(IMPR)=79.704     E(VDW )=41.034     E(CDIH)=40.972     E(NOE )=16.012     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1591.680        E(kin)=766.500       temperature=955.937    |
 | Etotal =825.179    grad(E)=56.241     E(BOND)=217.677    E(ANGL)=391.112    |
 | E(IMPR)=104.663    E(VDW )=38.815     E(CDIH)=52.310     E(NOE )=20.603     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1559.738        E(kin)=767.302       temperature=956.936    |
 | Etotal =792.437    grad(E)=57.080     E(BOND)=191.936    E(ANGL)=418.606    |
 | E(IMPR)=69.815     E(VDW )=37.751     E(CDIH)=52.982     E(NOE )=21.347     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1517.412        E(kin)=793.732       temperature=989.898    |
 | Etotal =723.680    grad(E)=56.388     E(BOND)=205.864    E(ANGL)=342.756    |
 | E(IMPR)=66.141     E(VDW )=33.570     E(CDIH)=42.121     E(NOE )=33.228     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1560.983        E(kin)=777.696       temperature=969.899    |
 | Etotal =783.288    grad(E)=58.154     E(BOND)=224.022    E(ANGL)=374.351    |
 | E(IMPR)=74.346     E(VDW )=31.661     E(CDIH)=47.108     E(NOE )=31.800     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1542.481        E(kin)=813.315       temperature=1014.322   |
 | Etotal =729.166    grad(E)=53.949     E(BOND)=196.024    E(ANGL)=300.743    |
 | E(IMPR)=105.502    E(VDW )=30.560     E(CDIH)=45.963     E(NOE )=50.374     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1549.697        E(kin)=847.271       temperature=1056.669   |
 | Etotal =702.427    grad(E)=54.582     E(BOND)=187.085    E(ANGL)=337.718    |
 | E(IMPR)=68.245     E(VDW )=28.783     E(CDIH)=42.658     E(NOE )=37.939     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1512.880        E(kin)=850.735       temperature=1060.989   |
 | Etotal =662.145    grad(E)=54.261     E(BOND)=183.971    E(ANGL)=315.483    |
 | E(IMPR)=71.040     E(VDW )=27.543     E(CDIH)=46.589     E(NOE )=17.519     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1522.884        E(kin)=792.560       temperature=988.438    |
 | Etotal =730.324    grad(E)=56.737     E(BOND)=206.959    E(ANGL)=326.382    |
 | E(IMPR)=95.580     E(VDW )=24.530     E(CDIH)=52.437     E(NOE )=24.435     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1529.223        E(kin)=809.712       temperature=1009.827   |
 | Etotal =719.512    grad(E)=53.635     E(BOND)=183.161    E(ANGL)=344.070    |
 | E(IMPR)=89.549     E(VDW )=25.155     E(CDIH)=51.964     E(NOE )=25.613     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1566.042        E(kin)=784.936       temperature=978.929    |
 | Etotal =781.106    grad(E)=56.425     E(BOND)=197.220    E(ANGL)=391.262    |
 | E(IMPR)=100.048    E(VDW )=25.147     E(CDIH)=49.935     E(NOE )=17.495     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1590.778        E(kin)=780.765       temperature=973.727    |
 | Etotal =810.013    grad(E)=58.305     E(BOND)=226.487    E(ANGL)=377.676    |
 | E(IMPR)=70.720     E(VDW )=26.429     E(CDIH)=65.412     E(NOE )=43.289     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1635.186        E(kin)=787.747       temperature=982.434    |
 | Etotal =847.439    grad(E)=56.510     E(BOND)=218.963    E(ANGL)=386.756    |
 | E(IMPR)=83.195     E(VDW )=27.529     E(CDIH)=77.889     E(NOE )=53.107     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1596.772        E(kin)=840.686       temperature=1048.457   |
 | Etotal =756.086    grad(E)=55.877     E(BOND)=203.161    E(ANGL)=339.501    |
 | E(IMPR)=74.983     E(VDW )=30.166     E(CDIH)=68.117     E(NOE )=40.158     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1563.337        E(kin)=779.452       temperature=972.089    |
 | Etotal =783.885    grad(E)=56.722     E(BOND)=217.507    E(ANGL)=366.520    |
 | E(IMPR)=64.371     E(VDW )=29.616     E(CDIH)=54.433     E(NOE )=51.438     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1582.030        E(kin)=740.490       temperature=923.498    |
 | Etotal =841.540    grad(E)=58.645     E(BOND)=226.640    E(ANGL)=375.157    |
 | E(IMPR)=100.712    E(VDW )=28.049     E(CDIH)=60.279     E(NOE )=50.703     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1570.522        E(kin)=802.341       temperature=1000.636   |
 | Etotal =768.181    grad(E)=56.383     E(BOND)=215.866    E(ANGL)=349.009    |
 | E(IMPR)=89.053     E(VDW )=25.776     E(CDIH)=53.152     E(NOE )=35.325     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1564.170        E(kin)=794.070       temperature=990.321    |
 | Etotal =770.100    grad(E)=55.805     E(BOND)=238.970    E(ANGL)=330.378    |
 | E(IMPR)=104.734    E(VDW )=24.663     E(CDIH)=36.182     E(NOE )=35.171     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1554.184        E(kin)=768.140       temperature=957.982    |
 | Etotal =786.044    grad(E)=57.704     E(BOND)=214.596    E(ANGL)=374.380    |
 | E(IMPR)=102.694    E(VDW )=22.267     E(CDIH)=36.982     E(NOE )=35.126     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1535.029        E(kin)=815.126       temperature=1016.580   |
 | Etotal =719.903    grad(E)=56.471     E(BOND)=213.757    E(ANGL)=330.220    |
 | E(IMPR)=78.267     E(VDW )=22.811     E(CDIH)=59.145     E(NOE )=15.703     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1560.332        E(kin)=766.194       temperature=955.555    |
 | Etotal =794.138    grad(E)=56.484     E(BOND)=229.370    E(ANGL)=361.445    |
 | E(IMPR)=91.112     E(VDW )=20.590     E(CDIH)=60.647     E(NOE )=30.973     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1576.679        E(kin)=742.889       temperature=926.490    |
 | Etotal =833.790    grad(E)=59.543     E(BOND)=231.663    E(ANGL)=406.328    |
 | E(IMPR)=96.773     E(VDW )=20.582     E(CDIH)=52.050     E(NOE )=26.394     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1549.089        E(kin)=815.777       temperature=1017.392   |
 | Etotal =733.312    grad(E)=57.781     E(BOND)=203.743    E(ANGL)=315.954    |
 | E(IMPR)=112.679    E(VDW )=20.583     E(CDIH)=46.300     E(NOE )=34.052     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1535.940        E(kin)=807.066       temperature=1006.529   |
 | Etotal =728.874    grad(E)=56.788     E(BOND)=216.817    E(ANGL)=324.783    |
 | E(IMPR)=103.619    E(VDW )=21.422     E(CDIH)=38.494     E(NOE )=23.738     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1612.049        E(kin)=796.140       temperature=992.902    |
 | Etotal =815.908    grad(E)=58.557     E(BOND)=203.905    E(ANGL)=397.207    |
 | E(IMPR)=101.178    E(VDW )=21.123     E(CDIH)=57.505     E(NOE )=34.990     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1570.017        E(kin)=802.102       temperature=1000.338   |
 | Etotal =767.914    grad(E)=57.640     E(BOND)=217.696    E(ANGL)=354.997    |
 | E(IMPR)=74.332     E(VDW )=22.276     E(CDIH)=63.537     E(NOE )=35.077     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1553.835        E(kin)=833.037       temperature=1038.918   |
 | Etotal =720.798    grad(E)=56.713     E(BOND)=202.407    E(ANGL)=319.761    |
 | E(IMPR)=96.818     E(VDW )=21.323     E(CDIH)=50.644     E(NOE )=29.845     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1577.781        E(kin)=787.265       temperature=981.833    |
 | Etotal =790.516    grad(E)=59.004     E(BOND)=235.921    E(ANGL)=362.757    |
 | E(IMPR)=84.952     E(VDW )=20.154     E(CDIH)=52.986     E(NOE )=33.746     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1567.150        E(kin)=832.396       temperature=1038.119   |
 | Etotal =734.753    grad(E)=56.810     E(BOND)=231.922    E(ANGL)=324.150    |
 | E(IMPR)=67.270     E(VDW )=20.638     E(CDIH)=62.008     E(NOE )=28.765     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1573.324        E(kin)=820.042       temperature=1022.710   |
 | Etotal =753.282    grad(E)=59.157     E(BOND)=231.291    E(ANGL)=326.059    |
 | E(IMPR)=79.730     E(VDW )=20.113     E(CDIH)=62.123     E(NOE )=33.967     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1561.215        E(kin)=819.094       temperature=1021.529   |
 | Etotal =742.121    grad(E)=59.260     E(BOND)=232.813    E(ANGL)=331.424    |
 | E(IMPR)=82.082     E(VDW )=23.003     E(CDIH)=63.682     E(NOE )=9.116      |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1617.315        E(kin)=810.506       temperature=1010.818   |
 | Etotal =806.809    grad(E)=60.632     E(BOND)=254.774    E(ANGL)=331.052    |
 | E(IMPR)=90.552     E(VDW )=24.623     E(CDIH)=73.992     E(NOE )=31.816     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1639.281        E(kin)=784.598       temperature=978.507    |
 | Etotal =854.683    grad(E)=62.902     E(BOND)=234.112    E(ANGL)=394.510    |
 | E(IMPR)=81.982     E(VDW )=26.042     E(CDIH)=85.970     E(NOE )=32.067     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1616.947        E(kin)=812.052       temperature=1012.746   |
 | Etotal =804.895    grad(E)=60.528     E(BOND)=229.828    E(ANGL)=360.046    |
 | E(IMPR)=87.068     E(VDW )=25.601     E(CDIH)=59.211     E(NOE )=43.140     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1617.796        E(kin)=807.348       temperature=1006.880   |
 | Etotal =810.448    grad(E)=59.688     E(BOND)=233.220    E(ANGL)=361.826    |
 | E(IMPR)=76.227     E(VDW )=25.434     E(CDIH)=53.518     E(NOE )=60.222     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1610.108        E(kin)=825.407       temperature=1029.402   |
 | Etotal =784.700    grad(E)=61.638     E(BOND)=219.372    E(ANGL)=358.216    |
 | E(IMPR)=85.292     E(VDW )=26.333     E(CDIH)=59.647     E(NOE )=35.840     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1606.529        E(kin)=820.076       temperature=1022.753   |
 | Etotal =786.453    grad(E)=61.784     E(BOND)=272.714    E(ANGL)=297.219    |
 | E(IMPR)=96.109     E(VDW )=28.891     E(CDIH)=49.387     E(NOE )=42.132     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1614.491        E(kin)=796.112       temperature=992.867    |
 | Etotal =818.379    grad(E)=60.723     E(BOND)=231.685    E(ANGL)=359.119    |
 | E(IMPR)=107.062    E(VDW )=31.810     E(CDIH)=49.970     E(NOE )=38.733     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1623.149        E(kin)=805.669       temperature=1004.786   |
 | Etotal =817.480    grad(E)=62.403     E(BOND)=237.420    E(ANGL)=370.535    |
 | E(IMPR)=82.413     E(VDW )=32.453     E(CDIH)=68.367     E(NOE )=26.293     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1631.964        E(kin)=779.393       temperature=972.016    |
 | Etotal =852.571    grad(E)=63.809     E(BOND)=278.041    E(ANGL)=365.171    |
 | E(IMPR)=100.823    E(VDW )=36.525     E(CDIH)=60.556     E(NOE )=11.455     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1646.409        E(kin)=844.368       temperature=1053.049   |
 | Etotal =802.041    grad(E)=61.351     E(BOND)=246.712    E(ANGL)=336.871    |
 | E(IMPR)=88.147     E(VDW )=41.148     E(CDIH)=61.873     E(NOE )=27.290     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1633.875        E(kin)=813.525       temperature=1014.583   |
 | Etotal =820.350    grad(E)=62.398     E(BOND)=251.981    E(ANGL)=347.443    |
 | E(IMPR)=74.705     E(VDW )=41.579     E(CDIH)=73.735     E(NOE )=30.906     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1581.690        E(kin)=835.067       temperature=1041.450   |
 | Etotal =746.622    grad(E)=58.757     E(BOND)=219.482    E(ANGL)=332.132    |
 | E(IMPR)=71.026     E(VDW )=39.812     E(CDIH)=67.940     E(NOE )=16.231     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1617.738        E(kin)=816.060       temperature=1017.744   |
 | Etotal =801.678    grad(E)=60.789     E(BOND)=251.609    E(ANGL)=344.736    |
 | E(IMPR)=78.673     E(VDW )=38.171     E(CDIH)=61.102     E(NOE )=27.387     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1639.454        E(kin)=750.192       temperature=935.598    |
 | Etotal =889.262    grad(E)=64.489     E(BOND)=281.877    E(ANGL)=390.796    |
 | E(IMPR)=87.179     E(VDW )=41.102     E(CDIH)=54.598     E(NOE )=33.710     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1623.158        E(kin)=843.544       temperature=1052.022   |
 | Etotal =779.614    grad(E)=61.559     E(BOND)=259.577    E(ANGL)=319.051    |
 | E(IMPR)=72.094     E(VDW )=42.413     E(CDIH)=54.179     E(NOE )=32.299     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1625.877        E(kin)=834.154       temperature=1040.310   |
 | Etotal =791.723    grad(E)=61.194     E(BOND)=227.146    E(ANGL)=364.336    |
 | E(IMPR)=76.633     E(VDW )=46.238     E(CDIH)=47.565     E(NOE )=29.804     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1629.644        E(kin)=846.684       temperature=1055.938   |
 | Etotal =782.960    grad(E)=59.526     E(BOND)=214.774    E(ANGL)=348.476    |
 | E(IMPR)=93.052     E(VDW )=47.318     E(CDIH)=48.671     E(NOE )=30.667     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1639.446        E(kin)=777.397       temperature=969.526    |
 | Etotal =862.050    grad(E)=62.040     E(BOND)=272.611    E(ANGL)=372.877    |
 | E(IMPR)=86.230     E(VDW )=46.097     E(CDIH)=53.042     E(NOE )=31.193     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1652.849        E(kin)=743.074       temperature=926.721    |
 | Etotal =909.775    grad(E)=66.592     E(BOND)=269.471    E(ANGL)=420.646    |
 | E(IMPR)=79.816     E(VDW )=44.910     E(CDIH)=65.288     E(NOE )=29.644     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1640.015        E(kin)=768.228       temperature=958.092    |
 | Etotal =871.787    grad(E)=63.727     E(BOND)=253.435    E(ANGL)=383.029    |
 | E(IMPR)=90.242     E(VDW )=42.848     E(CDIH)=68.726     E(NOE )=33.508     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1635.059        E(kin)=805.741       temperature=1004.876   |
 | Etotal =829.318    grad(E)=61.825     E(BOND)=264.260    E(ANGL)=347.644    |
 | E(IMPR)=83.445     E(VDW )=40.125     E(CDIH)=61.866     E(NOE )=31.977     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1617.155        E(kin)=784.773       temperature=978.725    |
 | Etotal =832.382    grad(E)=60.923     E(BOND)=230.589    E(ANGL)=374.602    |
 | E(IMPR)=109.699    E(VDW )=37.837     E(CDIH)=64.893     E(NOE )=14.761     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1576.566        E(kin)=807.769       temperature=1007.405   |
 | Etotal =768.797    grad(E)=60.291     E(BOND)=231.553    E(ANGL)=347.150    |
 | E(IMPR)=79.945     E(VDW )=32.120     E(CDIH)=57.334     E(NOE )=20.696     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1577.435        E(kin)=763.788       temperature=952.554    |
 | Etotal =813.647    grad(E)=63.158     E(BOND)=275.071    E(ANGL)=349.043    |
 | E(IMPR)=76.895     E(VDW )=31.385     E(CDIH)=49.416     E(NOE )=31.838     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1610.053        E(kin)=794.185       temperature=990.463    |
 | Etotal =815.869    grad(E)=64.172     E(BOND)=249.654    E(ANGL)=365.779    |
 | E(IMPR)=91.210     E(VDW )=29.269     E(CDIH)=49.347     E(NOE )=30.611     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1592.376        E(kin)=814.197       temperature=1015.422   |
 | Etotal =778.179    grad(E)=59.791     E(BOND)=248.741    E(ANGL)=329.686    |
 | E(IMPR)=85.847     E(VDW )=28.731     E(CDIH)=51.649     E(NOE )=33.524     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1598.241        E(kin)=790.319       temperature=985.642    |
 | Etotal =807.922    grad(E)=62.956     E(BOND)=262.732    E(ANGL)=362.955    |
 | E(IMPR)=84.727     E(VDW )=27.083     E(CDIH)=52.010     E(NOE )=18.414     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1592.961        E(kin)=805.545       temperature=1004.631   |
 | Etotal =787.417    grad(E)=63.812     E(BOND)=263.961    E(ANGL)=334.868    |
 | E(IMPR)=83.455     E(VDW )=26.797     E(CDIH)=51.499     E(NOE )=26.835     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1597.392        E(kin)=803.955       temperature=1002.649   |
 | Etotal =793.436    grad(E)=61.349     E(BOND)=260.743    E(ANGL)=338.867    |
 | E(IMPR)=106.259    E(VDW )=25.402     E(CDIH)=50.316     E(NOE )=11.849     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1610.878        E(kin)=777.571       temperature=969.743    |
 | Etotal =833.307    grad(E)=60.533     E(BOND)=227.838    E(ANGL)=403.324    |
 | E(IMPR)=104.687    E(VDW )=23.467     E(CDIH)=61.404     E(NOE )=12.587     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1607.540        E(kin)=820.484       temperature=1023.262   |
 | Etotal =787.056    grad(E)=60.958     E(BOND)=267.258    E(ANGL)=342.105    |
 | E(IMPR)=92.078     E(VDW )=20.955     E(CDIH)=54.235     E(NOE )=10.425     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1598.213        E(kin)=791.342       temperature=986.918    |
 | Etotal =806.871    grad(E)=63.001     E(BOND)=242.589    E(ANGL)=410.573    |
 | E(IMPR)=82.793     E(VDW )=19.747     E(CDIH)=39.815     E(NOE )=11.354     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1563.949        E(kin)=814.759       temperature=1016.122   |
 | Etotal =749.191    grad(E)=62.842     E(BOND)=253.320    E(ANGL)=332.859    |
 | E(IMPR)=80.482     E(VDW )=18.977     E(CDIH)=37.566     E(NOE )=25.986     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1552.172        E(kin)=788.452       temperature=983.314    |
 | Etotal =763.720    grad(E)=60.849     E(BOND)=261.394    E(ANGL)=354.557    |
 | E(IMPR)=64.240     E(VDW )=16.565     E(CDIH)=40.017     E(NOE )=26.946     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1544.100        E(kin)=821.372       temperature=1024.370   |
 | Etotal =722.728    grad(E)=61.230     E(BOND)=238.296    E(ANGL)=335.305    |
 | E(IMPR)=84.035     E(VDW )=16.197     E(CDIH)=40.211     E(NOE )=8.684      |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1533.415        E(kin)=800.537       temperature=998.386    |
 | Etotal =732.878    grad(E)=60.348     E(BOND)=256.942    E(ANGL)=337.705    |
 | E(IMPR)=65.013     E(VDW )=17.442     E(CDIH)=35.179     E(NOE )=20.597     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1549.071        E(kin)=807.195       temperature=1006.689   |
 | Etotal =741.876    grad(E)=61.914     E(BOND)=240.850    E(ANGL)=352.111    |
 | E(IMPR)=71.439     E(VDW )=17.798     E(CDIH)=33.861     E(NOE )=25.817     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1577.236        E(kin)=764.848       temperature=953.876    |
 | Etotal =812.388    grad(E)=64.666     E(BOND)=285.269    E(ANGL)=358.211    |
 | E(IMPR)=75.819     E(VDW )=20.614     E(CDIH)=39.469     E(NOE )=33.006     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1559.216        E(kin)=784.375       temperature=978.229    |
 | Etotal =774.841    grad(E)=62.837     E(BOND)=244.490    E(ANGL)=363.379    |
 | E(IMPR)=80.587     E(VDW )=20.420     E(CDIH)=37.351     E(NOE )=28.615     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1566.912        E(kin)=778.614       temperature=971.044    |
 | Etotal =788.298    grad(E)=64.271     E(BOND)=271.381    E(ANGL)=353.076    |
 | E(IMPR)=73.580     E(VDW )=20.311     E(CDIH)=42.346     E(NOE )=27.605     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1580.825        E(kin)=834.941       temperature=1041.292   |
 | Etotal =745.884    grad(E)=61.624     E(BOND)=224.704    E(ANGL)=355.714    |
 | E(IMPR)=77.813     E(VDW )=19.892     E(CDIH)=47.135     E(NOE )=20.627     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1576.287        E(kin)=837.150       temperature=1044.047   |
 | Etotal =739.138    grad(E)=61.362     E(BOND)=227.721    E(ANGL)=336.642    |
 | E(IMPR)=87.252     E(VDW )=18.564     E(CDIH)=48.870     E(NOE )=20.088     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1555.387        E(kin)=803.731       temperature=1002.369   |
 | Etotal =751.656    grad(E)=62.507     E(BOND)=243.830    E(ANGL)=374.144    |
 | E(IMPR)=68.532     E(VDW )=17.208     E(CDIH)=30.732     E(NOE )=17.210     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1563.949        E(kin)=794.441       temperature=990.783    |
 | Etotal =769.508    grad(E)=62.748     E(BOND)=236.994    E(ANGL)=384.151    |
 | E(IMPR)=71.196     E(VDW )=15.188     E(CDIH)=29.937     E(NOE )=32.043     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1589.048        E(kin)=800.354       temperature=998.158    |
 | Etotal =788.693    grad(E)=65.531     E(BOND)=254.357    E(ANGL)=369.001    |
 | E(IMPR)=75.593     E(VDW )=16.473     E(CDIH)=26.959     E(NOE )=46.310     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1586.036        E(kin)=824.247       temperature=1027.955   |
 | Etotal =761.790    grad(E)=62.717     E(BOND)=241.650    E(ANGL)=357.991    |
 | E(IMPR)=87.150     E(VDW )=18.639     E(CDIH)=34.781     E(NOE )=21.579     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1555.568        E(kin)=829.903       temperature=1035.010   |
 | Etotal =725.665    grad(E)=64.428     E(BOND)=238.015    E(ANGL)=321.201    |
 | E(IMPR)=90.417     E(VDW )=21.286     E(CDIH)=29.827     E(NOE )=24.918     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1552.476        E(kin)=832.673       temperature=1038.463   |
 | Etotal =719.804    grad(E)=61.294     E(BOND)=257.784    E(ANGL)=318.702    |
 | E(IMPR)=67.011     E(VDW )=25.087     E(CDIH)=35.567     E(NOE )=15.654     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1554.871        E(kin)=813.539       temperature=1014.600   |
 | Etotal =741.333    grad(E)=58.937     E(BOND)=218.667    E(ANGL)=367.305    |
 | E(IMPR)=75.265     E(VDW )=27.591     E(CDIH)=37.209     E(NOE )=15.296     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1593.110        E(kin)=807.042       temperature=1006.498   |
 | Etotal =786.068    grad(E)=64.301     E(BOND)=273.571    E(ANGL)=344.052    |
 | E(IMPR)=82.462     E(VDW )=27.988     E(CDIH)=40.565     E(NOE )=17.429     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1592.187        E(kin)=777.020       temperature=969.056    |
 | Etotal =815.168    grad(E)=65.172     E(BOND)=235.544    E(ANGL)=399.192    |
 | E(IMPR)=88.220     E(VDW )=30.198     E(CDIH)=34.856     E(NOE )=27.158     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1578.378        E(kin)=766.679       temperature=956.160    |
 | Etotal =811.699    grad(E)=64.711     E(BOND)=268.720    E(ANGL)=363.654    |
 | E(IMPR)=79.701     E(VDW )=31.296     E(CDIH)=39.571     E(NOE )=28.757     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1609.509        E(kin)=817.071       temperature=1019.006   |
 | Etotal =792.438    grad(E)=63.063     E(BOND)=237.981    E(ANGL)=375.097    |
 | E(IMPR)=100.334    E(VDW )=29.768     E(CDIH)=33.420     E(NOE )=15.838     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1594.979        E(kin)=789.739       temperature=984.919    |
 | Etotal =805.240    grad(E)=63.316     E(BOND)=268.622    E(ANGL)=370.407    |
 | E(IMPR)=88.023     E(VDW )=30.198     E(CDIH)=32.888     E(NOE )=15.103     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1567.182        E(kin)=827.633       temperature=1032.178   |
 | Etotal =739.549    grad(E)=62.374     E(BOND)=248.750    E(ANGL)=349.911    |
 | E(IMPR)=75.520     E(VDW )=27.177     E(CDIH)=22.423     E(NOE )=15.768     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1554.677        E(kin)=805.630       temperature=1004.738   |
 | Etotal =749.047    grad(E)=62.146     E(BOND)=225.256    E(ANGL)=388.701    |
 | E(IMPR)=71.797     E(VDW )=24.362     E(CDIH)=28.789     E(NOE )=10.143     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1583.408        E(kin)=826.367       temperature=1030.599   |
 | Etotal =757.041    grad(E)=65.437     E(BOND)=244.983    E(ANGL)=353.612    |
 | E(IMPR)=93.124     E(VDW )=20.947     E(CDIH)=24.930     E(NOE )=19.445     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1576.355        E(kin)=770.873       temperature=961.390    |
 | Etotal =805.482    grad(E)=64.758     E(BOND)=280.413    E(ANGL)=413.094    |
 | E(IMPR)=60.176     E(VDW )=15.731     E(CDIH)=21.405     E(NOE )=14.664     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1565.330        E(kin)=782.383       temperature=975.744    |
 | Etotal =782.947    grad(E)=63.431     E(BOND)=239.196    E(ANGL)=403.277    |
 | E(IMPR)=82.702     E(VDW )=14.019     E(CDIH)=23.295     E(NOE )=20.459     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1557.304        E(kin)=819.478       temperature=1022.007   |
 | Etotal =737.826    grad(E)=61.048     E(BOND)=231.245    E(ANGL)=341.819    |
 | E(IMPR)=99.789     E(VDW )=13.381     E(CDIH)=28.006     E(NOE )=23.586     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1570.765        E(kin)=809.140       temperature=1009.115   |
 | Etotal =761.625    grad(E)=62.342     E(BOND)=258.225    E(ANGL)=359.875    |
 | E(IMPR)=77.702     E(VDW )=13.152     E(CDIH)=36.979     E(NOE )=15.692     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1572.637        E(kin)=809.877       temperature=1010.033   |
 | Etotal =762.760    grad(E)=62.008     E(BOND)=253.823    E(ANGL)=353.292    |
 | E(IMPR)=83.529     E(VDW )=14.312     E(CDIH)=33.957     E(NOE )=23.848     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1563.763        E(kin)=805.832       temperature=1004.989   |
 | Etotal =757.931    grad(E)=61.300     E(BOND)=243.837    E(ANGL)=341.018    |
 | E(IMPR)=98.089     E(VDW )=14.932     E(CDIH)=34.486     E(NOE )=25.569     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1587.225        E(kin)=794.965       temperature=991.436    |
 | Etotal =792.260    grad(E)=62.947     E(BOND)=251.004    E(ANGL)=380.624    |
 | E(IMPR)=85.886     E(VDW )=15.188     E(CDIH)=46.454     E(NOE )=13.104     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1590.756        E(kin)=832.895       temperature=1038.740   |
 | Etotal =757.861    grad(E)=63.331     E(BOND)=242.695    E(ANGL)=345.376    |
 | E(IMPR)=69.428     E(VDW )=17.475     E(CDIH)=51.583     E(NOE )=31.304     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1601.227        E(kin)=827.244       temperature=1031.693   |
 | Etotal =773.982    grad(E)=62.917     E(BOND)=250.414    E(ANGL)=381.595    |
 | E(IMPR)=62.244     E(VDW )=19.160     E(CDIH)=34.533     E(NOE )=26.037     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1564.794        E(kin)=750.519       temperature=936.005    |
 | Etotal =814.275    grad(E)=64.955     E(BOND)=272.890    E(ANGL)=390.252    |
 | E(IMPR)=84.924     E(VDW )=19.107     E(CDIH)=33.620     E(NOE )=13.483     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1575.647        E(kin)=788.178       temperature=982.972    |
 | Etotal =787.469    grad(E)=63.964     E(BOND)=227.941    E(ANGL)=404.511    |
 | E(IMPR)=80.856     E(VDW )=20.319     E(CDIH)=35.155     E(NOE )=18.688     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1567.550        E(kin)=756.848       temperature=943.899    |
 | Etotal =810.702    grad(E)=66.304     E(BOND)=277.239    E(ANGL)=394.575    |
 | E(IMPR)=70.999     E(VDW )=21.992     E(CDIH)=32.263     E(NOE )=13.633     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1560.554        E(kin)=824.343       temperature=1028.074   |
 | Etotal =736.211    grad(E)=59.497     E(BOND)=233.699    E(ANGL)=354.799    |
 | E(IMPR)=68.029     E(VDW )=24.344     E(CDIH)=40.083     E(NOE )=15.258     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1564.457        E(kin)=776.588       temperature=968.518    |
 | Etotal =787.869    grad(E)=65.425     E(BOND)=267.814    E(ANGL)=366.531    |
 | E(IMPR)=72.785     E(VDW )=27.703     E(CDIH)=35.844     E(NOE )=17.191     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1598.112        E(kin)=832.979       temperature=1038.845   |
 | Etotal =765.134    grad(E)=63.460     E(BOND)=251.822    E(ANGL)=354.316    |
 | E(IMPR)=86.691     E(VDW )=32.951     E(CDIH)=29.286     E(NOE )=10.067     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1612.147        E(kin)=773.077       temperature=964.139    |
 | Etotal =839.069    grad(E)=64.666     E(BOND)=249.085    E(ANGL)=401.750    |
 | E(IMPR)=89.042     E(VDW )=35.576     E(CDIH)=38.164     E(NOE )=25.452     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1598.428        E(kin)=801.716       temperature=999.856    |
 | Etotal =796.712    grad(E)=64.769     E(BOND)=245.305    E(ANGL)=371.125    |
 | E(IMPR)=79.208     E(VDW )=34.314     E(CDIH)=34.753     E(NOE )=32.008     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1600.602        E(kin)=787.467       temperature=982.086    |
 | Etotal =813.134    grad(E)=62.776     E(BOND)=261.809    E(ANGL)=372.733    |
 | E(IMPR)=89.215     E(VDW )=31.791     E(CDIH)=31.559     E(NOE )=26.027     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1599.349        E(kin)=788.406       temperature=983.257    |
 | Etotal =810.943    grad(E)=64.112     E(BOND)=252.472    E(ANGL)=412.065    |
 | E(IMPR)=75.526     E(VDW )=29.050     E(CDIH)=23.437     E(NOE )=18.393     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1577.877        E(kin)=803.133       temperature=1001.624   |
 | Etotal =774.743    grad(E)=62.784     E(BOND)=247.789    E(ANGL)=357.229    |
 | E(IMPR)=91.546     E(VDW )=27.170     E(CDIH)=27.475     E(NOE )=23.534     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1563.257        E(kin)=763.204       temperature=951.826    |
 | Etotal =800.052    grad(E)=64.103     E(BOND)=271.601    E(ANGL)=389.827    |
 | E(IMPR)=65.099     E(VDW )=26.595     E(CDIH)=25.847     E(NOE )=21.083     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1557.754        E(kin)=825.186       temperature=1029.127   |
 | Etotal =732.568    grad(E)=61.760     E(BOND)=235.607    E(ANGL)=349.613    |
 | E(IMPR)=75.895     E(VDW )=25.466     E(CDIH)=23.679     E(NOE )=22.308     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1547.745        E(kin)=778.856       temperature=971.346    |
 | Etotal =768.889    grad(E)=63.196     E(BOND)=220.674    E(ANGL)=416.695    |
 | E(IMPR)=58.883     E(VDW )=25.344     E(CDIH)=27.924     E(NOE )=19.369     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1564.268        E(kin)=812.196       temperature=1012.926   |
 | Etotal =752.071    grad(E)=61.805     E(BOND)=250.181    E(ANGL)=361.033    |
 | E(IMPR)=82.778     E(VDW )=24.464     E(CDIH)=26.285     E(NOE )=7.330      |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1568.852        E(kin)=821.014       temperature=1023.924   |
 | Etotal =747.837    grad(E)=61.748     E(BOND)=237.827    E(ANGL)=341.859    |
 | E(IMPR)=97.616     E(VDW )=24.121     E(CDIH)=30.223     E(NOE )=16.192     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1568.716        E(kin)=829.299       temperature=1034.256   |
 | Etotal =739.417    grad(E)=61.076     E(BOND)=259.361    E(ANGL)=344.741    |
 | E(IMPR)=72.023     E(VDW )=21.510     E(CDIH)=21.701     E(NOE )=20.081     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1551.401        E(kin)=799.331       temperature=996.881    |
 | Etotal =752.071    grad(E)=59.952     E(BOND)=215.225    E(ANGL)=398.150    |
 | E(IMPR)=80.171     E(VDW )=19.948     E(CDIH)=19.654     E(NOE )=18.923     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1516.074        E(kin)=787.613       temperature=982.267    |
 | Etotal =728.461    grad(E)=61.892     E(BOND)=218.306    E(ANGL)=364.016    |
 | E(IMPR)=86.803     E(VDW )=17.603     E(CDIH)=21.608     E(NOE )=20.125     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1527.632        E(kin)=744.507       temperature=928.508    |
 | Etotal =783.125    grad(E)=64.012     E(BOND)=260.074    E(ANGL)=372.246    |
 | E(IMPR)=86.557     E(VDW )=17.902     E(CDIH)=30.787     E(NOE )=15.560     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1549.384        E(kin)=808.454       temperature=1008.259   |
 | Etotal =740.931    grad(E)=60.708     E(BOND)=210.666    E(ANGL)=369.120    |
 | E(IMPR)=97.128     E(VDW )=17.110     E(CDIH)=20.747     E(NOE )=26.159     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1536.817        E(kin)=800.291       temperature=998.079    |
 | Etotal =736.526    grad(E)=59.497     E(BOND)=217.892    E(ANGL)=377.216    |
 | E(IMPR)=83.876     E(VDW )=16.447     E(CDIH)=24.150     E(NOE )=16.945     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1558.009        E(kin)=789.964       temperature=985.199    |
 | Etotal =768.045    grad(E)=62.525     E(BOND)=249.312    E(ANGL)=376.826    |
 | E(IMPR)=78.442     E(VDW )=15.423     E(CDIH)=27.918     E(NOE )=20.125     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1528.574        E(kin)=792.130       temperature=987.900    |
 | Etotal =736.444    grad(E)=58.753     E(BOND)=228.531    E(ANGL)=356.329    |
 | E(IMPR)=96.917     E(VDW )=13.594     E(CDIH)=30.815     E(NOE )=10.258     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1543.998        E(kin)=810.793       temperature=1011.177   |
 | Etotal =733.205    grad(E)=61.719     E(BOND)=257.605    E(ANGL)=338.105    |
 | E(IMPR)=75.475     E(VDW )=13.041     E(CDIH)=36.136     E(NOE )=12.843     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1581.611        E(kin)=830.815       temperature=1036.146   |
 | Etotal =750.797    grad(E)=61.122     E(BOND)=235.002    E(ANGL)=361.048    |
 | E(IMPR)=80.855     E(VDW )=13.432     E(CDIH)=49.129     E(NOE )=11.331     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1550.655        E(kin)=804.368       temperature=1003.164   |
 | Etotal =746.287    grad(E)=61.015     E(BOND)=273.428    E(ANGL)=328.287    |
 | E(IMPR)=69.819     E(VDW )=14.267     E(CDIH)=43.093     E(NOE )=17.393     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1546.219        E(kin)=794.347       temperature=990.666    |
 | Etotal =751.872    grad(E)=59.734     E(BOND)=238.195    E(ANGL)=371.404    |
 | E(IMPR)=80.068     E(VDW )=14.845     E(CDIH)=34.504     E(NOE )=12.856     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1561.333        E(kin)=814.695       temperature=1016.042   |
 | Etotal =746.638    grad(E)=60.368     E(BOND)=229.792    E(ANGL)=385.528    |
 | E(IMPR)=64.433     E(VDW )=16.682     E(CDIH)=33.818     E(NOE )=16.386     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1580.608        E(kin)=821.053       temperature=1023.972   |
 | Etotal =759.555    grad(E)=61.071     E(BOND)=239.259    E(ANGL)=342.200    |
 | E(IMPR)=90.313     E(VDW )=17.654     E(CDIH)=41.583     E(NOE )=28.546     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1601.720        E(kin)=805.694       temperature=1004.817   |
 | Etotal =796.026    grad(E)=61.979     E(BOND)=237.316    E(ANGL)=393.510    |
 | E(IMPR)=74.328     E(VDW )=18.700     E(CDIH)=45.375     E(NOE )=26.797     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1583.491        E(kin)=834.395       temperature=1040.612   |
 | Etotal =749.095    grad(E)=61.328     E(BOND)=263.340    E(ANGL)=348.836    |
 | E(IMPR)=56.151     E(VDW )=19.314     E(CDIH)=35.633     E(NOE )=25.822     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1579.405        E(kin)=825.791       temperature=1029.881   |
 | Etotal =753.614    grad(E)=62.776     E(BOND)=235.075    E(ANGL)=357.254    |
 | E(IMPR)=92.837     E(VDW )=21.610     E(CDIH)=32.416     E(NOE )=14.421     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1600.810        E(kin)=789.991       temperature=985.233    |
 | Etotal =810.819    grad(E)=63.591     E(BOND)=260.265    E(ANGL)=371.522    |
 | E(IMPR)=99.504     E(VDW )=24.666     E(CDIH)=35.322     E(NOE )=19.541     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1623.534        E(kin)=831.490       temperature=1036.988   |
 | Etotal =792.044    grad(E)=62.213     E(BOND)=274.383    E(ANGL)=344.234    |
 | E(IMPR)=88.610     E(VDW )=26.129     E(CDIH)=44.950     E(NOE )=13.739     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1605.141        E(kin)=816.089       temperature=1017.781   |
 | Etotal =789.053    grad(E)=62.815     E(BOND)=251.373    E(ANGL)=365.457    |
 | E(IMPR)=73.299     E(VDW )=24.934     E(CDIH)=54.521     E(NOE )=19.469     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1623.302        E(kin)=790.367       temperature=985.702    |
 | Etotal =832.935    grad(E)=62.665     E(BOND)=254.975    E(ANGL)=387.288    |
 | E(IMPR)=91.657     E(VDW )=22.444     E(CDIH)=60.912     E(NOE )=15.659     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1634.086        E(kin)=815.271       temperature=1016.761   |
 | Etotal =818.815    grad(E)=62.997     E(BOND)=247.736    E(ANGL)=372.578    |
 | E(IMPR)=77.630     E(VDW )=19.368     E(CDIH)=67.378     E(NOE )=34.124     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1603.775        E(kin)=805.444       temperature=1004.505   |
 | Etotal =798.330    grad(E)=63.632     E(BOND)=252.257    E(ANGL)=385.944    |
 | E(IMPR)=77.519     E(VDW )=18.169     E(CDIH)=46.610     E(NOE )=17.831     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1585.644        E(kin)=817.668       temperature=1019.751   |
 | Etotal =767.976    grad(E)=63.378     E(BOND)=238.013    E(ANGL)=368.705    |
 | E(IMPR)=80.588     E(VDW )=16.583     E(CDIH)=40.702     E(NOE )=23.385     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1592.640        E(kin)=826.960       temperature=1031.338   |
 | Etotal =765.680    grad(E)=62.006     E(BOND)=229.409    E(ANGL)=369.738    |
 | E(IMPR)=87.504     E(VDW )=15.355     E(CDIH)=37.365     E(NOE )=26.310     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1553.929        E(kin)=779.345       temperature=971.957    |
 | Etotal =774.583    grad(E)=65.637     E(BOND)=297.120    E(ANGL)=335.745    |
 | E(IMPR)=79.601     E(VDW )=14.933     E(CDIH)=34.344     E(NOE )=12.840     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1569.061        E(kin)=823.609       temperature=1027.159   |
 | Etotal =745.452    grad(E)=61.229     E(BOND)=242.933    E(ANGL)=357.249    |
 | E(IMPR)=72.050     E(VDW )=14.769     E(CDIH)=34.625     E(NOE )=23.826     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1548.451        E(kin)=818.749       temperature=1021.098   |
 | Etotal =729.702    grad(E)=62.854     E(BOND)=236.195    E(ANGL)=357.858    |
 | E(IMPR)=75.377     E(VDW )=13.497     E(CDIH)=33.373     E(NOE )=13.403     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1563.676        E(kin)=846.519       temperature=1055.732   |
 | Etotal =717.157    grad(E)=61.387     E(BOND)=226.201    E(ANGL)=358.916    |
 | E(IMPR)=71.488     E(VDW )=14.352     E(CDIH)=27.393     E(NOE )=18.808     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1540.829        E(kin)=808.288       temperature=1008.052   |
 | Etotal =732.541    grad(E)=61.387     E(BOND)=252.469    E(ANGL)=350.488    |
 | E(IMPR)=64.237     E(VDW )=15.656     E(CDIH)=25.701     E(NOE )=23.990     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1543.439        E(kin)=819.288       temperature=1021.770   |
 | Etotal =724.152    grad(E)=61.653     E(BOND)=257.289    E(ANGL)=338.833    |
 | E(IMPR)=65.582     E(VDW )=15.389     E(CDIH)=36.067     E(NOE )=10.991     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1550.656        E(kin)=800.036       temperature=997.761    |
 | Etotal =750.620    grad(E)=62.985     E(BOND)=256.675    E(ANGL)=382.385    |
 | E(IMPR)=59.449     E(VDW )=16.378     E(CDIH)=29.150     E(NOE )=6.583      |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1539.260        E(kin)=848.720       temperature=1058.477   |
 | Etotal =690.540    grad(E)=60.105     E(BOND)=227.476    E(ANGL)=341.556    |
 | E(IMPR)=65.597     E(VDW )=17.296     E(CDIH)=26.876     E(NOE )=11.740     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1557.246        E(kin)=808.128       temperature=1007.853   |
 | Etotal =749.118    grad(E)=63.663     E(BOND)=263.571    E(ANGL)=343.576    |
 | E(IMPR)=78.672     E(VDW )=16.867     E(CDIH)=21.965     E(NOE )=24.467     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1545.318        E(kin)=820.642       temperature=1023.459   |
 | Etotal =724.676    grad(E)=59.879     E(BOND)=261.600    E(ANGL)=330.084    |
 | E(IMPR)=74.918     E(VDW )=17.223     E(CDIH)=23.048     E(NOE )=17.802     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1567.082        E(kin)=829.813       temperature=1034.897   |
 | Etotal =737.269    grad(E)=64.208     E(BOND)=233.346    E(ANGL)=372.710    |
 | E(IMPR)=68.688     E(VDW )=16.977     E(CDIH)=32.173     E(NOE )=13.375     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1576.044        E(kin)=803.455       temperature=1002.025   |
 | Etotal =772.589    grad(E)=65.241     E(BOND)=247.474    E(ANGL)=393.196    |
 | E(IMPR)=61.722     E(VDW )=16.529     E(CDIH)=34.073     E(NOE )=19.595     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1570.758        E(kin)=803.168       temperature=1001.667   |
 | Etotal =767.589    grad(E)=64.065     E(BOND)=241.163    E(ANGL)=363.483    |
 | E(IMPR)=106.320    E(VDW )=16.923     E(CDIH)=21.263     E(NOE )=18.437     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1574.028        E(kin)=817.990       temperature=1020.152   |
 | Etotal =756.038    grad(E)=65.129     E(BOND)=260.920    E(ANGL)=366.510    |
 | E(IMPR)=67.219     E(VDW )=18.013     E(CDIH)=22.858     E(NOE )=20.519     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1559.087        E(kin)=782.094       temperature=975.384    |
 | Etotal =776.993    grad(E)=64.227     E(BOND)=282.127    E(ANGL)=358.680    |
 | E(IMPR)=70.019     E(VDW )=20.102     E(CDIH)=30.822     E(NOE )=15.244     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1601.989        E(kin)=774.131       temperature=965.454    |
 | Etotal =827.858    grad(E)=67.455     E(BOND)=293.537    E(ANGL)=377.286    |
 | E(IMPR)=80.990     E(VDW )=20.815     E(CDIH)=41.051     E(NOE )=14.178     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1597.584        E(kin)=817.334       temperature=1019.334   |
 | Etotal =780.250    grad(E)=65.501     E(BOND)=265.200    E(ANGL)=362.328    |
 | E(IMPR)=89.547     E(VDW )=20.947     E(CDIH)=33.657     E(NOE )=8.571      |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1563.950        E(kin)=821.116       temperature=1024.050   |
 | Etotal =742.834    grad(E)=64.759     E(BOND)=267.829    E(ANGL)=333.878    |
 | E(IMPR)=73.438     E(VDW )=20.817     E(CDIH)=37.673     E(NOE )=9.200      |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1557.231        E(kin)=814.482       temperature=1015.777   |
 | Etotal =742.749    grad(E)=62.425     E(BOND)=242.053    E(ANGL)=336.086    |
 | E(IMPR)=85.294     E(VDW )=22.152     E(CDIH)=27.447     E(NOE )=29.716     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1590.729        E(kin)=866.788       temperature=1081.010   |
 | Etotal =723.941    grad(E)=60.537     E(BOND)=220.580    E(ANGL)=376.290    |
 | E(IMPR)=53.747     E(VDW )=23.359     E(CDIH)=33.345     E(NOE )=16.620     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1591.624        E(kin)=791.440       temperature=987.040    |
 | Etotal =800.184    grad(E)=66.648     E(BOND)=275.092    E(ANGL)=385.930    |
 | E(IMPR)=62.728     E(VDW )=24.579     E(CDIH)=40.507     E(NOE )=11.348     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1603.601        E(kin)=790.894       temperature=986.359    |
 | Etotal =812.707    grad(E)=65.120     E(BOND)=267.547    E(ANGL)=395.356    |
 | E(IMPR)=72.758     E(VDW )=23.819     E(CDIH)=43.081     E(NOE )=10.146     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1590.782        E(kin)=814.959       temperature=1016.372   |
 | Etotal =775.823    grad(E)=65.865     E(BOND)=251.081    E(ANGL)=382.739    |
 | E(IMPR)=64.030     E(VDW )=24.364     E(CDIH)=44.333     E(NOE )=9.275      |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1608.903        E(kin)=790.077       temperature=985.340    |
 | Etotal =818.826    grad(E)=65.372     E(BOND)=280.239    E(ANGL)=389.147    |
 | E(IMPR)=74.267     E(VDW )=24.936     E(CDIH)=39.172     E(NOE )=11.065     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1627.814        E(kin)=841.046       temperature=1048.906   |
 | Etotal =786.768    grad(E)=63.685     E(BOND)=307.171    E(ANGL)=305.549    |
 | E(IMPR)=77.791     E(VDW )=25.042     E(CDIH)=42.964     E(NOE )=28.251     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1649.494        E(kin)=759.199       temperature=946.830    |
 | Etotal =890.295    grad(E)=69.476     E(BOND)=275.909    E(ANGL)=413.606    |
 | E(IMPR)=96.608     E(VDW )=26.612     E(CDIH)=50.735     E(NOE )=26.825     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1628.749        E(kin)=811.246       temperature=1011.742   |
 | Etotal =817.503    grad(E)=67.080     E(BOND)=261.081    E(ANGL)=395.179    |
 | E(IMPR)=82.399     E(VDW )=23.959     E(CDIH)=42.988     E(NOE )=11.897     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1600.833        E(kin)=776.889       temperature=968.893    |
 | Etotal =823.945    grad(E)=66.485     E(BOND)=286.942    E(ANGL)=357.359    |
 | E(IMPR)=100.829    E(VDW )=20.712     E(CDIH)=39.862     E(NOE )=18.239     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1592.650        E(kin)=808.535       temperature=1008.361   |
 | Etotal =784.114    grad(E)=63.312     E(BOND)=252.500    E(ANGL)=347.681    |
 | E(IMPR)=100.550    E(VDW )=19.807     E(CDIH)=38.396     E(NOE )=25.181     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1611.835        E(kin)=827.618       temperature=1032.159   |
 | Etotal =784.217    grad(E)=64.469     E(BOND)=255.684    E(ANGL)=364.632    |
 | E(IMPR)=88.408     E(VDW )=19.450     E(CDIH)=36.344     E(NOE )=19.699     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1609.095        E(kin)=812.646       temperature=1013.487   |
 | Etotal =796.449    grad(E)=65.028     E(BOND)=261.940    E(ANGL)=392.993    |
 | E(IMPR)=67.694     E(VDW )=18.080     E(CDIH)=36.474     E(NOE )=19.266     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1588.788        E(kin)=782.956       temperature=976.460    |
 | Etotal =805.832    grad(E)=67.344     E(BOND)=296.304    E(ANGL)=360.550    |
 | E(IMPR)=80.580     E(VDW )=16.980     E(CDIH)=38.066     E(NOE )=13.351     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1613.916        E(kin)=794.702       temperature=991.109    |
 | Etotal =819.214    grad(E)=66.570     E(BOND)=284.685    E(ANGL)=385.584    |
 | E(IMPR)=79.457     E(VDW )=17.074     E(CDIH)=47.006     E(NOE )=5.408      |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1613.664        E(kin)=808.214       temperature=1007.960   |
 | Etotal =805.450    grad(E)=65.963     E(BOND)=283.700    E(ANGL)=366.898    |
 | E(IMPR)=76.779     E(VDW )=18.387     E(CDIH)=41.867     E(NOE )=17.819     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1601.351        E(kin)=802.412       temperature=1000.724   |
 | Etotal =798.939    grad(E)=64.650     E(BOND)=269.375    E(ANGL)=387.583    |
 | E(IMPR)=67.626     E(VDW )=19.467     E(CDIH)=39.099     E(NOE )=15.790     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1611.157        E(kin)=794.577       temperature=990.953    |
 | Etotal =816.580    grad(E)=66.681     E(BOND)=238.161    E(ANGL)=423.147    |
 | E(IMPR)=88.333     E(VDW )=20.180     E(CDIH)=29.210     E(NOE )=17.549     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1581.272        E(kin)=779.470       temperature=972.112    |
 | Etotal =801.802    grad(E)=67.468     E(BOND)=297.258    E(ANGL)=353.705    |
 | E(IMPR)=76.796     E(VDW )=23.033     E(CDIH)=26.368     E(NOE )=24.642     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1611.280        E(kin)=837.241       temperature=1044.161   |
 | Etotal =774.038    grad(E)=65.916     E(BOND)=273.457    E(ANGL)=350.638    |
 | E(IMPR)=74.245     E(VDW )=24.376     E(CDIH)=30.706     E(NOE )=20.615     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1616.066        E(kin)=812.657       temperature=1013.501   |
 | Etotal =803.408    grad(E)=65.175     E(BOND)=238.861    E(ANGL)=397.486    |
 | E(IMPR)=81.453     E(VDW )=21.701     E(CDIH)=42.855     E(NOE )=21.052     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1608.407        E(kin)=809.273       temperature=1009.280   |
 | Etotal =799.134    grad(E)=63.914     E(BOND)=266.052    E(ANGL)=373.426    |
 | E(IMPR)=83.894     E(VDW )=19.724     E(CDIH)=45.144     E(NOE )=10.895     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1611.395        E(kin)=787.423       temperature=982.031    |
 | Etotal =823.972    grad(E)=66.516     E(BOND)=282.790    E(ANGL)=353.943    |
 | E(IMPR)=103.947    E(VDW )=17.821     E(CDIH)=37.416     E(NOE )=28.055     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1571.240        E(kin)=842.279       temperature=1050.443   |
 | Etotal =728.961    grad(E)=63.423     E(BOND)=244.637    E(ANGL)=342.062    |
 | E(IMPR)=77.361     E(VDW )=17.211     E(CDIH)=28.704     E(NOE )=18.985     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1618.842        E(kin)=803.715       temperature=1002.349   |
 | Etotal =815.126    grad(E)=68.383     E(BOND)=333.122    E(ANGL)=350.743    |
 | E(IMPR)=57.820     E(VDW )=17.047     E(CDIH)=35.128     E(NOE )=21.267     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1592.682        E(kin)=833.513       temperature=1039.511   |
 | Etotal =759.169    grad(E)=66.692     E(BOND)=259.794    E(ANGL)=357.735    |
 | E(IMPR)=72.494     E(VDW )=17.384     E(CDIH)=37.136     E(NOE )=14.625     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1603.658        E(kin)=830.376       temperature=1035.599   |
 | Etotal =773.282    grad(E)=64.279     E(BOND)=264.088    E(ANGL)=357.408    |
 | E(IMPR)=87.197     E(VDW )=16.214     E(CDIH)=38.679     E(NOE )=9.694      |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1601.220        E(kin)=806.378       temperature=1005.670   |
 | Etotal =794.843    grad(E)=65.902     E(BOND)=274.670    E(ANGL)=372.793    |
 | E(IMPR)=74.210     E(VDW )=15.992     E(CDIH)=38.632     E(NOE )=18.545     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1618.656        E(kin)=827.468       temperature=1031.972   |
 | Etotal =791.188    grad(E)=66.391     E(BOND)=287.663    E(ANGL)=346.113    |
 | E(IMPR)=77.870     E(VDW )=14.888     E(CDIH)=42.761     E(NOE )=21.892     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1577.988        E(kin)=780.698       temperature=973.644    |
 | Etotal =797.289    grad(E)=65.675     E(BOND)=284.233    E(ANGL)=366.130    |
 | E(IMPR)=84.669     E(VDW )=13.948     E(CDIH)=35.770     E(NOE )=12.539     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1606.804        E(kin)=773.529       temperature=964.703    |
 | Etotal =833.275    grad(E)=68.611     E(BOND)=289.398    E(ANGL)=396.213    |
 | E(IMPR)=74.466     E(VDW )=14.733     E(CDIH)=39.724     E(NOE )=18.741     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1603.086        E(kin)=819.330       temperature=1021.823   |
 | Etotal =783.756    grad(E)=65.901     E(BOND)=265.724    E(ANGL)=385.067    |
 | E(IMPR)=68.234     E(VDW )=15.180     E(CDIH)=35.248     E(NOE )=14.304     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1587.383        E(kin)=795.593       temperature=992.219    |
 | Etotal =791.790    grad(E)=64.833     E(BOND)=261.653    E(ANGL)=381.708    |
 | E(IMPR)=73.788     E(VDW )=15.157     E(CDIH)=33.105     E(NOE )=26.380     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1596.878        E(kin)=863.709       temperature=1077.170   |
 | Etotal =733.169    grad(E)=63.096     E(BOND)=236.994    E(ANGL)=369.982    |
 | E(IMPR)=62.518     E(VDW )=14.793     E(CDIH)=37.955     E(NOE )=10.927     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1596.567        E(kin)=787.476       temperature=982.097    |
 | Etotal =809.090    grad(E)=64.335     E(BOND)=266.943    E(ANGL)=390.222    |
 | E(IMPR)=73.530     E(VDW )=15.085     E(CDIH)=46.139     E(NOE )=17.171     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1592.380        E(kin)=779.194       temperature=971.767    |
 | Etotal =813.186    grad(E)=63.522     E(BOND)=237.407    E(ANGL)=420.772    |
 | E(IMPR)=70.098     E(VDW )=14.307     E(CDIH)=49.610     E(NOE )=20.993     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1626.693        E(kin)=804.708       temperature=1003.587   |
 | Etotal =821.985    grad(E)=66.946     E(BOND)=264.936    E(ANGL)=361.532    |
 | E(IMPR)=104.407    E(VDW )=14.265     E(CDIH)=40.836     E(NOE )=36.009     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1620.357        E(kin)=778.231       temperature=970.567    |
 | Etotal =842.125    grad(E)=65.502     E(BOND)=260.819    E(ANGL)=438.920    |
 | E(IMPR)=71.922     E(VDW )=14.914     E(CDIH)=42.878     E(NOE )=12.672     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1612.134        E(kin)=824.828       temperature=1028.680   |
 | Etotal =787.306    grad(E)=65.538     E(BOND)=261.797    E(ANGL)=378.448    |
 | E(IMPR)=73.863     E(VDW )=14.981     E(CDIH)=40.479     E(NOE )=17.738     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1596.146        E(kin)=778.600       temperature=971.027    |
 | Etotal =817.546    grad(E)=66.706     E(BOND)=267.240    E(ANGL)=410.577    |
 | E(IMPR)=75.461     E(VDW )=17.297     E(CDIH)=35.519     E(NOE )=11.452     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1599.732        E(kin)=818.739       temperature=1021.087   |
 | Etotal =780.993    grad(E)=64.315     E(BOND)=272.611    E(ANGL)=362.199    |
 | E(IMPR)=77.427     E(VDW )=19.190     E(CDIH)=34.292     E(NOE )=15.274     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1593.028        E(kin)=775.796       temperature=967.530    |
 | Etotal =817.232    grad(E)=63.998     E(BOND)=274.547    E(ANGL)=397.247    |
 | E(IMPR)=78.817     E(VDW )=18.653     E(CDIH)=37.221     E(NOE )=10.747     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1606.318        E(kin)=827.023       temperature=1031.417   |
 | Etotal =779.295    grad(E)=64.965     E(BOND)=263.583    E(ANGL)=388.208    |
 | E(IMPR)=63.146     E(VDW )=18.440     E(CDIH)=35.381     E(NOE )=10.537     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1601.390        E(kin)=830.163       temperature=1035.334   |
 | Etotal =771.227    grad(E)=66.392     E(BOND)=263.979    E(ANGL)=370.833    |
 | E(IMPR)=73.873     E(VDW )=19.402     E(CDIH)=34.620     E(NOE )=8.519      |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1620.358        E(kin)=830.041       temperature=1035.181   |
 | Etotal =790.317    grad(E)=62.768     E(BOND)=253.766    E(ANGL)=364.848    |
 | E(IMPR)=95.424     E(VDW )=20.096     E(CDIH)=32.885     E(NOE )=23.298     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1596.878        E(kin)=787.057       temperature=981.574    |
 | Etotal =809.822    grad(E)=66.496     E(BOND)=272.505    E(ANGL)=390.420    |
 | E(IMPR)=75.805     E(VDW )=19.997     E(CDIH)=43.114     E(NOE )=7.982      |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1595.670        E(kin)=810.786       temperature=1011.167   |
 | Etotal =784.884    grad(E)=64.980     E(BOND)=245.932    E(ANGL)=373.994    |
 | E(IMPR)=88.816     E(VDW )=18.876     E(CDIH)=44.522     E(NOE )=12.745     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1601.370        E(kin)=819.580       temperature=1022.135   |
 | Etotal =781.789    grad(E)=61.654     E(BOND)=213.670    E(ANGL)=408.706    |
 | E(IMPR)=93.480     E(VDW )=17.045     E(CDIH)=38.621     E(NOE )=10.267     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1593.409        E(kin)=826.647       temperature=1030.949   |
 | Etotal =766.761    grad(E)=63.119     E(BOND)=245.349    E(ANGL)=365.061    |
 | E(IMPR)=90.452     E(VDW )=15.974     E(CDIH)=32.854     E(NOE )=17.071     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1629.590        E(kin)=817.864       temperature=1019.994   |
 | Etotal =811.727    grad(E)=67.058     E(BOND)=287.117    E(ANGL)=367.790    |
 | E(IMPR)=85.958     E(VDW )=14.974     E(CDIH)=33.388     E(NOE )=22.501     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1621.111        E(kin)=836.459       temperature=1043.186   |
 | Etotal =784.652    grad(E)=64.456     E(BOND)=259.953    E(ANGL)=361.435    |
 | E(IMPR)=95.161     E(VDW )=15.641     E(CDIH)=36.435     E(NOE )=16.026     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1633.851        E(kin)=753.421       temperature=939.624    |
 | Etotal =880.431    grad(E)=70.442     E(BOND)=300.979    E(ANGL)=410.058    |
 | E(IMPR)=88.677     E(VDW )=18.862     E(CDIH)=36.270     E(NOE )=25.584     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1627.159        E(kin)=835.591       temperature=1042.103   |
 | Etotal =791.568    grad(E)=65.100     E(BOND)=265.769    E(ANGL)=356.393    |
 | E(IMPR)=98.330     E(VDW )=18.076     E(CDIH)=36.765     E(NOE )=16.235     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1609.828        E(kin)=788.073       temperature=982.841    |
 | Etotal =821.755    grad(E)=69.116     E(BOND)=318.374    E(ANGL)=358.710    |
 | E(IMPR)=72.698     E(VDW )=17.996     E(CDIH)=30.628     E(NOE )=23.349     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1636.004        E(kin)=800.510       temperature=998.352    |
 | Etotal =835.494    grad(E)=70.325     E(BOND)=271.245    E(ANGL)=397.919    |
 | E(IMPR)=94.675     E(VDW )=19.022     E(CDIH)=33.489     E(NOE )=19.144     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1625.591        E(kin)=836.301       temperature=1042.989   |
 | Etotal =789.290    grad(E)=66.313     E(BOND)=262.842    E(ANGL)=376.754    |
 | E(IMPR)=81.669     E(VDW )=20.238     E(CDIH)=32.276     E(NOE )=15.511     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1633.031        E(kin)=804.336       temperature=1003.124   |
 | Etotal =828.695    grad(E)=68.070     E(BOND)=295.256    E(ANGL)=395.466    |
 | E(IMPR)=80.725     E(VDW )=20.563     E(CDIH)=27.482     E(NOE )=9.203      |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1613.096        E(kin)=777.077       temperature=969.128    |
 | Etotal =836.019    grad(E)=72.360     E(BOND)=270.796    E(ANGL)=429.064    |
 | E(IMPR)=64.338     E(VDW )=20.063     E(CDIH)=35.150     E(NOE )=16.608     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1613.734        E(kin)=769.776       temperature=960.022    |
 | Etotal =843.958    grad(E)=71.184     E(BOND)=310.247    E(ANGL)=377.403    |
 | E(IMPR)=84.484     E(VDW )=19.789     E(CDIH)=40.593     E(NOE )=11.443     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1609.182        E(kin)=810.452       temperature=1010.751   |
 | Etotal =798.731    grad(E)=67.822     E(BOND)=304.570    E(ANGL)=348.808    |
 | E(IMPR)=70.531     E(VDW )=18.885     E(CDIH)=29.668     E(NOE )=26.269     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1614.159        E(kin)=767.605       temperature=957.315    |
 | Etotal =846.553    grad(E)=71.661     E(BOND)=303.043    E(ANGL)=389.172    |
 | E(IMPR)=83.704     E(VDW )=18.229     E(CDIH)=29.554     E(NOE )=22.851     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1635.624        E(kin)=793.221       temperature=989.261    |
 | Etotal =842.403    grad(E)=71.281     E(BOND)=324.501    E(ANGL)=368.502    |
 | E(IMPR)=73.388     E(VDW )=17.948     E(CDIH)=30.273     E(NOE )=27.790     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1589.574        E(kin)=801.108       temperature=999.097    |
 | Etotal =788.467    grad(E)=68.231     E(BOND)=256.279    E(ANGL)=399.435    |
 | E(IMPR)=62.102     E(VDW )=18.104     E(CDIH)=28.038     E(NOE )=24.509     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1594.007        E(kin)=779.824       temperature=972.553    |
 | Etotal =814.184    grad(E)=68.393     E(BOND)=278.015    E(ANGL)=388.903    |
 | E(IMPR)=78.966     E(VDW )=19.893     E(CDIH)=37.590     E(NOE )=10.817     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1594.183        E(kin)=808.497       temperature=1008.313   |
 | Etotal =785.686    grad(E)=67.747     E(BOND)=273.561    E(ANGL)=370.436    |
 | E(IMPR)=67.219     E(VDW )=19.912     E(CDIH)=39.543     E(NOE )=15.013     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1590.930        E(kin)=750.530       temperature=936.020    |
 | Etotal =840.400    grad(E)=69.275     E(BOND)=293.597    E(ANGL)=389.714    |
 | E(IMPR)=92.134     E(VDW )=16.687     E(CDIH)=35.992     E(NOE )=12.276     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1611.536        E(kin)=775.450       temperature=967.099    |
 | Etotal =836.085    grad(E)=70.550     E(BOND)=287.044    E(ANGL)=399.598    |
 | E(IMPR)=71.899     E(VDW )=15.145     E(CDIH)=45.056     E(NOE )=17.343     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1605.726        E(kin)=802.880       temperature=1001.308   |
 | Etotal =802.845    grad(E)=67.752     E(BOND)=292.841    E(ANGL)=352.306    |
 | E(IMPR)=88.217     E(VDW )=14.582     E(CDIH)=41.822     E(NOE )=13.078     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1599.313        E(kin)=806.348       temperature=1005.633   |
 | Etotal =792.965    grad(E)=65.366     E(BOND)=244.925    E(ANGL)=410.357    |
 | E(IMPR)=73.815     E(VDW )=15.369     E(CDIH)=36.026     E(NOE )=12.474     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1591.199        E(kin)=791.664       temperature=987.320    |
 | Etotal =799.535    grad(E)=66.957     E(BOND)=278.041    E(ANGL)=398.140    |
 | E(IMPR)=55.152     E(VDW )=16.748     E(CDIH)=35.310     E(NOE )=16.144     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1586.012        E(kin)=790.490       temperature=985.855    |
 | Etotal =795.522    grad(E)=68.729     E(BOND)=279.537    E(ANGL)=376.047    |
 | E(IMPR)=71.425     E(VDW )=17.288     E(CDIH)=34.758     E(NOE )=16.467     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2860.684        E(kin)=796.342       temperature=993.153    |
 | Etotal =2064.342   grad(E)=145.815    E(BOND)=299.075    E(ANGL)=876.331    |
 | E(IMPR)=821.909    E(VDW )=17.591     E(CDIH)=29.534     E(NOE )=19.902     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1843.079        E(kin)=866.401       temperature=1080.528   |
 | Etotal =976.678    grad(E)=96.116     E(BOND)=309.644    E(ANGL)=425.459    |
 | E(IMPR)=155.712    E(VDW )=15.513     E(CDIH)=36.251     E(NOE )=34.099     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1708.618        E(kin)=840.927       temperature=1048.758   |
 | Etotal =867.690    grad(E)=93.207     E(BOND)=250.878    E(ANGL)=393.988    |
 | E(IMPR)=151.230    E(VDW )=15.277     E(CDIH)=37.895     E(NOE )=18.422     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1697.137        E(kin)=785.041       temperature=979.060    |
 | Etotal =912.095    grad(E)=98.295     E(BOND)=254.727    E(ANGL)=399.095    |
 | E(IMPR)=191.807    E(VDW )=15.185     E(CDIH)=33.856     E(NOE )=17.426     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1717.967        E(kin)=832.474       temperature=1038.215   |
 | Etotal =885.494    grad(E)=95.335     E(BOND)=243.638    E(ANGL)=438.081    |
 | E(IMPR)=120.801    E(VDW )=15.410     E(CDIH)=46.666     E(NOE )=20.899     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1726.895        E(kin)=768.205       temperature=958.063    |
 | Etotal =958.690    grad(E)=101.852    E(BOND)=288.781    E(ANGL)=411.224    |
 | E(IMPR)=180.368    E(VDW )=15.343     E(CDIH)=44.666     E(NOE )=18.308     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1714.154        E(kin)=807.814       temperature=1007.461   |
 | Etotal =906.341    grad(E)=102.120    E(BOND)=283.948    E(ANGL)=417.545    |
 | E(IMPR)=148.819    E(VDW )=14.073     E(CDIH)=30.361     E(NOE )=11.594     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1679.324        E(kin)=808.159       temperature=1007.891   |
 | Etotal =871.165    grad(E)=96.660     E(BOND)=296.362    E(ANGL)=368.091    |
 | E(IMPR)=143.759    E(VDW )=15.552     E(CDIH)=32.812     E(NOE )=14.589     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1684.663        E(kin)=806.664       temperature=1006.026   |
 | Etotal =878.000    grad(E)=94.945     E(BOND)=289.734    E(ANGL)=365.831    |
 | E(IMPR)=147.217    E(VDW )=14.969     E(CDIH)=38.284     E(NOE )=21.964     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1711.592        E(kin)=847.146       temperature=1056.514   |
 | Etotal =864.446    grad(E)=93.719     E(BOND)=290.541    E(ANGL)=387.959    |
 | E(IMPR)=106.175    E(VDW )=15.745     E(CDIH)=39.889     E(NOE )=24.137     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1703.402        E(kin)=817.098       temperature=1019.040   |
 | Etotal =886.304    grad(E)=96.214     E(BOND)=279.150    E(ANGL)=418.821    |
 | E(IMPR)=131.921    E(VDW )=15.820     E(CDIH)=30.219     E(NOE )=10.374     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1674.650        E(kin)=801.117       temperature=999.109    |
 | Etotal =873.533    grad(E)=98.278     E(BOND)=286.703    E(ANGL)=417.621    |
 | E(IMPR)=103.436    E(VDW )=15.520     E(CDIH)=34.934     E(NOE )=15.319     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1706.829        E(kin)=829.045       temperature=1033.939   |
 | Etotal =877.783    grad(E)=95.591     E(BOND)=281.363    E(ANGL)=380.408    |
 | E(IMPR)=136.665    E(VDW )=15.510     E(CDIH)=47.211     E(NOE )=16.628     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1706.032        E(kin)=807.689       temperature=1007.305   |
 | Etotal =898.343    grad(E)=94.206     E(BOND)=254.205    E(ANGL)=445.950    |
 | E(IMPR)=127.005    E(VDW )=16.545     E(CDIH)=43.629     E(NOE )=11.010     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1706.532        E(kin)=776.700       temperature=968.657    |
 | Etotal =929.832    grad(E)=98.763     E(BOND)=322.413    E(ANGL)=415.424    |
 | E(IMPR)=127.838    E(VDW )=16.609     E(CDIH)=38.379     E(NOE )=9.169      |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1709.825        E(kin)=832.123       temperature=1037.778   |
 | Etotal =877.702    grad(E)=96.803     E(BOND)=261.317    E(ANGL)=416.917    |
 | E(IMPR)=128.603    E(VDW )=15.823     E(CDIH)=39.744     E(NOE )=15.298     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1687.164        E(kin)=787.210       temperature=981.764    |
 | Etotal =899.954    grad(E)=99.103     E(BOND)=291.672    E(ANGL)=436.014    |
 | E(IMPR)=113.662    E(VDW )=15.011     E(CDIH)=33.827     E(NOE )=9.767      |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1693.586        E(kin)=814.056       temperature=1015.246   |
 | Etotal =879.530    grad(E)=94.939     E(BOND)=278.085    E(ANGL)=397.705    |
 | E(IMPR)=128.520    E(VDW )=14.944     E(CDIH)=41.047     E(NOE )=19.229     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1681.357        E(kin)=833.962       temperature=1040.071   |
 | Etotal =847.396    grad(E)=92.614     E(BOND)=292.749    E(ANGL)=357.151    |
 | E(IMPR)=123.875    E(VDW )=13.902     E(CDIH)=38.347     E(NOE )=21.372     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1706.462        E(kin)=777.908       temperature=970.164    |
 | Etotal =928.553    grad(E)=95.966     E(BOND)=330.202    E(ANGL)=410.461    |
 | E(IMPR)=119.312    E(VDW )=12.891     E(CDIH)=39.506     E(NOE )=16.182     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1707.578        E(kin)=804.091       temperature=1002.818   |
 | Etotal =903.487    grad(E)=98.618     E(BOND)=287.103    E(ANGL)=417.342    |
 | E(IMPR)=123.790    E(VDW )=13.337     E(CDIH)=42.476     E(NOE )=19.440     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1697.939        E(kin)=780.957       temperature=973.966    |
 | Etotal =916.982    grad(E)=97.610     E(BOND)=318.670    E(ANGL)=412.397    |
 | E(IMPR)=117.047    E(VDW )=14.610     E(CDIH)=44.443     E(NOE )=9.814      |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1713.356        E(kin)=816.456       temperature=1018.239   |
 | Etotal =896.900    grad(E)=96.090     E(BOND)=286.927    E(ANGL)=418.049    |
 | E(IMPR)=111.997    E(VDW )=13.719     E(CDIH)=47.379     E(NOE )=18.829     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1726.237        E(kin)=824.773       temperature=1028.611   |
 | Etotal =901.464    grad(E)=97.700     E(BOND)=309.297    E(ANGL)=394.712    |
 | E(IMPR)=113.663    E(VDW )=14.678     E(CDIH)=43.131     E(NOE )=25.983     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1705.131        E(kin)=788.619       temperature=983.522    |
 | Etotal =916.512    grad(E)=95.183     E(BOND)=287.499    E(ANGL)=423.205    |
 | E(IMPR)=131.431    E(VDW )=14.545     E(CDIH)=43.271     E(NOE )=16.561     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1706.878        E(kin)=798.926       temperature=996.377    |
 | Etotal =907.952    grad(E)=96.909     E(BOND)=325.582    E(ANGL)=392.456    |
 | E(IMPR)=114.791    E(VDW )=13.864     E(CDIH)=44.528     E(NOE )=16.731     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1696.909        E(kin)=831.523       temperature=1037.029   |
 | Etotal =865.387    grad(E)=96.766     E(BOND)=278.038    E(ANGL)=380.791    |
 | E(IMPR)=128.980    E(VDW )=13.337     E(CDIH)=39.970     E(NOE )=24.270     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1698.620        E(kin)=774.399       temperature=965.788    |
 | Etotal =924.220    grad(E)=101.805    E(BOND)=325.266    E(ANGL)=389.589    |
 | E(IMPR)=128.221    E(VDW )=14.878     E(CDIH)=43.385     E(NOE )=22.882     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1711.313        E(kin)=786.705       temperature=981.135    |
 | Etotal =924.608    grad(E)=100.278    E(BOND)=276.353    E(ANGL)=417.629    |
 | E(IMPR)=152.467    E(VDW )=15.172     E(CDIH)=39.023     E(NOE )=23.963     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1704.782        E(kin)=788.004       temperature=982.754    |
 | Etotal =916.779    grad(E)=101.549    E(BOND)=308.806    E(ANGL)=366.955    |
 | E(IMPR)=168.035    E(VDW )=14.314     E(CDIH)=38.092     E(NOE )=20.577     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1711.931        E(kin)=791.462       temperature=987.067    |
 | Etotal =920.470    grad(E)=101.695    E(BOND)=271.293    E(ANGL)=427.810    |
 | E(IMPR)=144.021    E(VDW )=14.127     E(CDIH)=35.193     E(NOE )=28.025     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1706.274        E(kin)=745.256       temperature=929.442    |
 | Etotal =961.018    grad(E)=102.924    E(BOND)=324.227    E(ANGL)=412.340    |
 | E(IMPR)=154.464    E(VDW )=16.008     E(CDIH)=33.586     E(NOE )=20.393     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1689.137        E(kin)=819.785       temperature=1022.390   |
 | Etotal =869.352    grad(E)=99.020     E(BOND)=286.889    E(ANGL)=399.487    |
 | E(IMPR)=122.458    E(VDW )=15.673     E(CDIH)=29.000     E(NOE )=15.845     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1680.626        E(kin)=788.550       temperature=983.436    |
 | Etotal =892.076    grad(E)=94.397     E(BOND)=289.209    E(ANGL)=414.944    |
 | E(IMPR)=116.731    E(VDW )=13.506     E(CDIH)=33.854     E(NOE )=23.831     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1698.683        E(kin)=793.096       temperature=989.105    |
 | Etotal =905.587    grad(E)=99.886     E(BOND)=311.909    E(ANGL)=419.711    |
 | E(IMPR)=112.336    E(VDW )=14.109     E(CDIH)=32.333     E(NOE )=15.189     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1725.862        E(kin)=756.701       temperature=943.716    |
 | Etotal =969.161    grad(E)=105.313    E(BOND)=315.434    E(ANGL)=420.906    |
 | E(IMPR)=158.279    E(VDW )=14.062     E(CDIH)=39.851     E(NOE )=20.628     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1684.607        E(kin)=763.812       temperature=952.584    |
 | Etotal =920.795    grad(E)=99.860     E(BOND)=291.404    E(ANGL)=441.940    |
 | E(IMPR)=123.452    E(VDW )=13.719     E(CDIH)=35.079     E(NOE )=15.202     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1691.954        E(kin)=827.966       temperature=1032.593   |
 | Etotal =863.988    grad(E)=97.286     E(BOND)=287.829    E(ANGL)=409.959    |
 | E(IMPR)=105.585    E(VDW )=13.588     E(CDIH)=31.491     E(NOE )=15.537     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1699.653        E(kin)=786.967       temperature=981.462    |
 | Etotal =912.686    grad(E)=100.338    E(BOND)=308.441    E(ANGL)=420.856    |
 | E(IMPR)=113.670    E(VDW )=14.658     E(CDIH)=29.862     E(NOE )=25.198     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1693.148        E(kin)=792.830       temperature=988.773    |
 | Etotal =900.319    grad(E)=99.783     E(BOND)=301.996    E(ANGL)=427.330    |
 | E(IMPR)=103.619    E(VDW )=15.285     E(CDIH)=37.966     E(NOE )=14.123     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1683.817        E(kin)=822.549       temperature=1025.838   |
 | Etotal =861.267    grad(E)=100.269    E(BOND)=257.591    E(ANGL)=443.558    |
 | E(IMPR)=90.682     E(VDW )=15.954     E(CDIH)=30.858     E(NOE )=22.624     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1705.180        E(kin)=799.205       temperature=996.725    |
 | Etotal =905.975    grad(E)=99.836     E(BOND)=310.637    E(ANGL)=422.008    |
 | E(IMPR)=112.150    E(VDW )=16.600     E(CDIH)=25.915     E(NOE )=18.666     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1674.545        E(kin)=813.647       temperature=1014.736   |
 | Etotal =860.898    grad(E)=95.193     E(BOND)=287.792    E(ANGL)=383.879    |
 | E(IMPR)=120.653    E(VDW )=17.619     E(CDIH)=30.633     E(NOE )=20.322     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1697.657        E(kin)=797.602       temperature=994.725    |
 | Etotal =900.055    grad(E)=102.493    E(BOND)=297.304    E(ANGL)=416.682    |
 | E(IMPR)=121.667    E(VDW )=18.295     E(CDIH)=23.856     E(NOE )=22.251     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1695.176        E(kin)=775.429       temperature=967.072    |
 | Etotal =919.748    grad(E)=104.662    E(BOND)=293.569    E(ANGL)=418.662    |
 | E(IMPR)=134.936    E(VDW )=19.491     E(CDIH)=30.917     E(NOE )=22.173     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1727.573        E(kin)=784.822       temperature=978.787    |
 | Etotal =942.751    grad(E)=102.776    E(BOND)=311.550    E(ANGL)=416.093    |
 | E(IMPR)=138.590    E(VDW )=20.955     E(CDIH)=31.807     E(NOE )=23.756     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1699.446        E(kin)=826.709       temperature=1031.025   |
 | Etotal =872.737    grad(E)=98.666     E(BOND)=280.771    E(ANGL)=400.043    |
 | E(IMPR)=130.280    E(VDW )=21.421     E(CDIH)=24.120     E(NOE )=16.102     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1691.163        E(kin)=821.495       temperature=1024.523   |
 | Etotal =869.668    grad(E)=95.010     E(BOND)=276.495    E(ANGL)=418.067    |
 | E(IMPR)=99.215     E(VDW )=22.380     E(CDIH)=34.400     E(NOE )=19.111     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1690.682        E(kin)=797.779       temperature=994.946    |
 | Etotal =892.903    grad(E)=96.226     E(BOND)=337.177    E(ANGL)=391.338    |
 | E(IMPR)=93.796     E(VDW )=22.626     E(CDIH)=27.487     E(NOE )=20.479     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1682.048        E(kin)=789.560       temperature=984.695    |
 | Etotal =892.488    grad(E)=96.312     E(BOND)=291.507    E(ANGL)=441.306    |
 | E(IMPR)=100.630    E(VDW )=21.685     E(CDIH)=25.249     E(NOE )=12.111     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1687.894        E(kin)=831.085       temperature=1036.483   |
 | Etotal =856.809    grad(E)=94.073     E(BOND)=300.048    E(ANGL)=387.570    |
 | E(IMPR)=102.665    E(VDW )=19.876     E(CDIH)=26.423     E(NOE )=20.227     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1683.606        E(kin)=855.042       temperature=1066.361   |
 | Etotal =828.564    grad(E)=93.035     E(BOND)=311.889    E(ANGL)=359.367    |
 | E(IMPR)=90.809     E(VDW )=18.838     E(CDIH)=26.423     E(NOE )=21.238     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1689.723        E(kin)=807.953       temperature=1007.635   |
 | Etotal =881.770    grad(E)=98.160     E(BOND)=307.499    E(ANGL)=399.769    |
 | E(IMPR)=95.662     E(VDW )=17.019     E(CDIH)=25.486     E(NOE )=36.335     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1692.090        E(kin)=785.937       temperature=980.177    |
 | Etotal =906.153    grad(E)=97.982     E(BOND)=288.083    E(ANGL)=435.888    |
 | E(IMPR)=126.021    E(VDW )=15.853     E(CDIH)=21.001     E(NOE )=19.307     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1691.091        E(kin)=819.410       temperature=1021.923   |
 | Etotal =871.681    grad(E)=96.873     E(BOND)=278.810    E(ANGL)=397.867    |
 | E(IMPR)=128.995    E(VDW )=14.320     E(CDIH)=18.627     E(NOE )=33.063     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1701.931        E(kin)=804.469       temperature=1003.289   |
 | Etotal =897.462    grad(E)=96.893     E(BOND)=334.492    E(ANGL)=355.141    |
 | E(IMPR)=144.777    E(VDW )=15.702     E(CDIH)=24.372     E(NOE )=22.977     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1710.597        E(kin)=823.208       temperature=1026.659   |
 | Etotal =887.389    grad(E)=99.554     E(BOND)=272.675    E(ANGL)=417.933    |
 | E(IMPR)=134.768    E(VDW )=14.600     E(CDIH)=22.956     E(NOE )=24.457     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1693.183        E(kin)=791.591       temperature=987.229    |
 | Etotal =901.591    grad(E)=98.815     E(BOND)=312.120    E(ANGL)=414.382    |
 | E(IMPR)=111.467    E(VDW )=15.178     E(CDIH)=26.495     E(NOE )=21.950     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1703.694        E(kin)=809.470       temperature=1009.527   |
 | Etotal =894.224    grad(E)=99.969     E(BOND)=281.659    E(ANGL)=417.803    |
 | E(IMPR)=134.406    E(VDW )=15.477     E(CDIH)=28.084     E(NOE )=16.795     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1687.092        E(kin)=777.627       temperature=969.813    |
 | Etotal =909.465    grad(E)=98.830     E(BOND)=303.788    E(ANGL)=429.898    |
 | E(IMPR)=107.788    E(VDW )=16.581     E(CDIH)=25.901     E(NOE )=25.509     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1692.725        E(kin)=786.833       temperature=981.295    |
 | Etotal =905.892    grad(E)=95.619     E(BOND)=331.935    E(ANGL)=391.884    |
 | E(IMPR)=114.118    E(VDW )=18.448     E(CDIH)=25.043     E(NOE )=24.464     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1676.007        E(kin)=794.931       temperature=991.394    |
 | Etotal =881.075    grad(E)=95.207     E(BOND)=331.300    E(ANGL)=408.544    |
 | E(IMPR)=75.472     E(VDW )=17.607     E(CDIH)=27.951     E(NOE )=20.201     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1699.439        E(kin)=800.985       temperature=998.945    |
 | Etotal =898.453    grad(E)=99.016     E(BOND)=291.793    E(ANGL)=430.019    |
 | E(IMPR)=114.252    E(VDW )=17.347     E(CDIH)=28.682     E(NOE )=16.361     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1695.538        E(kin)=822.380       temperature=1025.627   |
 | Etotal =873.158    grad(E)=97.410     E(BOND)=273.504    E(ANGL)=423.277    |
 | E(IMPR)=108.924    E(VDW )=15.283     E(CDIH)=32.939     E(NOE )=19.231     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1693.891        E(kin)=839.098       temperature=1046.477   |
 | Etotal =854.793    grad(E)=92.642     E(BOND)=277.693    E(ANGL)=420.054    |
 | E(IMPR)=86.282     E(VDW )=15.259     E(CDIH)=32.019     E(NOE )=23.487     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1718.843        E(kin)=763.978       temperature=952.791    |
 | Etotal =954.864    grad(E)=102.205    E(BOND)=340.483    E(ANGL)=447.622    |
 | E(IMPR)=92.202     E(VDW )=13.870     E(CDIH)=30.757     E(NOE )=29.931     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1716.452        E(kin)=777.753       temperature=969.971    |
 | Etotal =938.699    grad(E)=100.822    E(BOND)=289.669    E(ANGL)=487.632    |
 | E(IMPR)=102.539    E(VDW )=14.531     E(CDIH)=33.468     E(NOE )=10.859     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1723.343        E(kin)=786.358       temperature=980.702    |
 | Etotal =936.985    grad(E)=102.852    E(BOND)=299.610    E(ANGL)=443.391    |
 | E(IMPR)=119.949    E(VDW )=15.158     E(CDIH)=33.365     E(NOE )=25.513     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1690.797        E(kin)=789.846       temperature=985.052    |
 | Etotal =900.951    grad(E)=97.220     E(BOND)=308.322    E(ANGL)=420.883    |
 | E(IMPR)=99.029     E(VDW )=15.189     E(CDIH)=34.750     E(NOE )=22.777     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1724.472        E(kin)=762.822       temperature=951.349    |
 | Etotal =961.650    grad(E)=103.976    E(BOND)=360.297    E(ANGL)=434.403    |
 | E(IMPR)=101.029    E(VDW )=16.323     E(CDIH)=34.496     E(NOE )=15.102     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1696.459        E(kin)=785.579       temperature=979.731    |
 | Etotal =910.879    grad(E)=101.028    E(BOND)=281.356    E(ANGL)=469.958    |
 | E(IMPR)=92.082     E(VDW )=15.670     E(CDIH)=32.967     E(NOE )=18.845     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1696.504        E(kin)=833.598       temperature=1039.617   |
 | Etotal =862.906    grad(E)=96.101     E(BOND)=305.912    E(ANGL)=393.133    |
 | E(IMPR)=93.578     E(VDW )=15.959     E(CDIH)=37.710     E(NOE )=16.614     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1708.670        E(kin)=825.159       temperature=1029.093   |
 | Etotal =883.511    grad(E)=96.590     E(BOND)=272.341    E(ANGL)=443.060    |
 | E(IMPR)=100.383    E(VDW )=16.322     E(CDIH)=38.305     E(NOE )=13.101     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1707.748        E(kin)=770.237       temperature=960.597    |
 | Etotal =937.511    grad(E)=97.091     E(BOND)=309.074    E(ANGL)=435.813    |
 | E(IMPR)=110.170    E(VDW )=16.377     E(CDIH)=44.249     E(NOE )=21.828     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1715.536        E(kin)=768.246       temperature=958.113    |
 | Etotal =947.291    grad(E)=98.927     E(BOND)=303.796    E(ANGL)=472.686    |
 | E(IMPR)=97.954     E(VDW )=17.724     E(CDIH)=34.372     E(NOE )=20.759     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1703.386        E(kin)=794.018       temperature=990.256    |
 | Etotal =909.367    grad(E)=98.126     E(BOND)=312.110    E(ANGL)=422.613    |
 | E(IMPR)=97.766     E(VDW )=18.854     E(CDIH)=29.944     E(NOE )=28.081     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1697.729        E(kin)=775.310       temperature=966.923    |
 | Etotal =922.419    grad(E)=99.303     E(BOND)=317.223    E(ANGL)=437.259    |
 | E(IMPR)=103.261    E(VDW )=19.415     E(CDIH)=28.162     E(NOE )=17.099     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1703.100        E(kin)=812.254       temperature=1012.999   |
 | Etotal =890.846    grad(E)=97.049     E(BOND)=317.123    E(ANGL)=413.739    |
 | E(IMPR)=92.086     E(VDW )=19.900     E(CDIH)=30.775     E(NOE )=17.223     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1699.109        E(kin)=779.943       temperature=972.702    |
 | Etotal =919.166    grad(E)=97.422     E(BOND)=307.155    E(ANGL)=450.263    |
 | E(IMPR)=91.279     E(VDW )=19.974     E(CDIH)=36.083     E(NOE )=14.412     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1716.322        E(kin)=794.141       temperature=990.409    |
 | Etotal =922.181    grad(E)=97.321     E(BOND)=340.678    E(ANGL)=388.414    |
 | E(IMPR)=106.024    E(VDW )=19.814     E(CDIH)=41.021     E(NOE )=26.231     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1718.271        E(kin)=756.818       temperature=943.861    |
 | Etotal =961.454    grad(E)=98.621     E(BOND)=362.934    E(ANGL)=436.951    |
 | E(IMPR)=96.725     E(VDW )=20.016     E(CDIH)=32.278     E(NOE )=12.549     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1707.223        E(kin)=800.059       temperature=997.789    |
 | Etotal =907.164    grad(E)=97.792     E(BOND)=279.391    E(ANGL)=444.879    |
 | E(IMPR)=117.352    E(VDW )=18.494     E(CDIH)=31.393     E(NOE )=15.656     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1704.241        E(kin)=789.047       temperature=984.056    |
 | Etotal =915.195    grad(E)=96.034     E(BOND)=321.612    E(ANGL)=411.772    |
 | E(IMPR)=111.997    E(VDW )=18.814     E(CDIH)=34.477     E(NOE )=16.522     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1708.883        E(kin)=740.563       temperature=923.589    |
 | Etotal =968.321    grad(E)=98.215     E(BOND)=350.133    E(ANGL)=435.523    |
 | E(IMPR)=106.001    E(VDW )=18.457     E(CDIH)=35.383     E(NOE )=22.824     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1712.188        E(kin)=789.895       temperature=985.113    |
 | Etotal =922.294    grad(E)=99.269     E(BOND)=337.717    E(ANGL)=427.061    |
 | E(IMPR)=82.302     E(VDW )=18.135     E(CDIH)=33.800     E(NOE )=23.279     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1698.576        E(kin)=774.942       temperature=966.464    |
 | Etotal =923.635    grad(E)=98.302     E(BOND)=321.939    E(ANGL)=434.803    |
 | E(IMPR)=96.182     E(VDW )=19.682     E(CDIH)=32.613     E(NOE )=18.415     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1714.212        E(kin)=802.581       temperature=1000.934   |
 | Etotal =911.631    grad(E)=100.917    E(BOND)=305.850    E(ANGL)=449.282    |
 | E(IMPR)=84.686     E(VDW )=18.941     E(CDIH)=34.563     E(NOE )=18.309     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1714.128        E(kin)=764.863       temperature=953.895    |
 | Etotal =949.265    grad(E)=101.147    E(BOND)=357.599    E(ANGL)=423.565    |
 | E(IMPR)=98.505     E(VDW )=18.194     E(CDIH)=30.892     E(NOE )=20.511     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1725.030        E(kin)=775.169       temperature=966.748    |
 | Etotal =949.861    grad(E)=99.432     E(BOND)=298.535    E(ANGL)=480.111    |
 | E(IMPR)=96.315     E(VDW )=17.785     E(CDIH)=38.232     E(NOE )=18.883     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1728.646        E(kin)=854.143       temperature=1065.240   |
 | Etotal =874.504    grad(E)=95.739     E(BOND)=307.757    E(ANGL)=392.109    |
 | E(IMPR)=95.083     E(VDW )=17.007     E(CDIH)=35.541     E(NOE )=27.007     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1732.142        E(kin)=807.888       temperature=1007.553   |
 | Etotal =924.254    grad(E)=101.454    E(BOND)=308.315    E(ANGL)=410.973    |
 | E(IMPR)=132.688    E(VDW )=17.103     E(CDIH)=33.729     E(NOE )=21.446     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1721.725        E(kin)=852.127       temperature=1062.726   |
 | Etotal =869.598    grad(E)=98.397     E(BOND)=329.756    E(ANGL)=383.899    |
 | E(IMPR)=90.892     E(VDW )=16.910     E(CDIH)=36.019     E(NOE )=12.123     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1692.218        E(kin)=786.701       temperature=981.131    |
 | Etotal =905.517    grad(E)=95.855     E(BOND)=292.799    E(ANGL)=441.880    |
 | E(IMPR)=99.968     E(VDW )=15.710     E(CDIH)=39.715     E(NOE )=15.444     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1688.135        E(kin)=836.490       temperature=1043.225   |
 | Etotal =851.644    grad(E)=93.028     E(BOND)=281.817    E(ANGL)=396.980    |
 | E(IMPR)=103.067    E(VDW )=14.969     E(CDIH)=36.309     E(NOE )=18.503     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1723.031        E(kin)=754.987       temperature=941.578    |
 | Etotal =968.044    grad(E)=99.730     E(BOND)=300.406    E(ANGL)=484.235    |
 | E(IMPR)=106.059    E(VDW )=16.474     E(CDIH)=35.261     E(NOE )=25.609     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1701.674        E(kin)=765.107       temperature=954.199    |
 | Etotal =936.566    grad(E)=97.116     E(BOND)=282.771    E(ANGL)=468.519    |
 | E(IMPR)=107.025    E(VDW )=17.094     E(CDIH)=38.320     E(NOE )=22.837     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1711.048        E(kin)=796.654       temperature=993.543    |
 | Etotal =914.394    grad(E)=99.978     E(BOND)=316.760    E(ANGL)=422.857    |
 | E(IMPR)=98.382     E(VDW )=17.556     E(CDIH)=39.042     E(NOE )=19.797     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1724.751        E(kin)=795.789       temperature=992.464    |
 | Etotal =928.963    grad(E)=101.030    E(BOND)=334.110    E(ANGL)=371.608    |
 | E(IMPR)=150.636    E(VDW )=17.166     E(CDIH)=33.666     E(NOE )=21.776     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1731.620        E(kin)=807.334       temperature=1006.862   |
 | Etotal =924.286    grad(E)=101.412    E(BOND)=324.262    E(ANGL)=384.477    |
 | E(IMPR)=135.880    E(VDW )=18.203     E(CDIH)=34.832     E(NOE )=26.631     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1710.254        E(kin)=832.359       temperature=1038.072   |
 | Etotal =877.895    grad(E)=97.716     E(BOND)=302.586    E(ANGL)=400.597    |
 | E(IMPR)=107.789    E(VDW )=18.124     E(CDIH)=31.608     E(NOE )=17.191     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1685.080        E(kin)=814.581       temperature=1015.900   |
 | Etotal =870.499    grad(E)=95.400     E(BOND)=294.800    E(ANGL)=405.733    |
 | E(IMPR)=109.892    E(VDW )=16.353     E(CDIH)=25.786     E(NOE )=17.935     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1698.582        E(kin)=798.795       temperature=996.212    |
 | Etotal =899.788    grad(E)=101.522    E(BOND)=285.931    E(ANGL)=417.931    |
 | E(IMPR)=134.275    E(VDW )=16.217     E(CDIH)=23.301     E(NOE )=22.133     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1704.061        E(kin)=802.655       temperature=1001.027   |
 | Etotal =901.406    grad(E)=99.886     E(BOND)=290.310    E(ANGL)=422.309    |
 | E(IMPR)=119.772    E(VDW )=17.660     E(CDIH)=29.982     E(NOE )=21.374     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1715.005        E(kin)=813.803       temperature=1014.931   |
 | Etotal =901.202    grad(E)=99.200     E(BOND)=282.614    E(ANGL)=421.233    |
 | E(IMPR)=124.718    E(VDW )=18.428     E(CDIH)=29.179     E(NOE )=25.031     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1724.226        E(kin)=752.994       temperature=939.093    |
 | Etotal =971.232    grad(E)=106.561    E(BOND)=336.126    E(ANGL)=449.524    |
 | E(IMPR)=113.456    E(VDW )=17.939     E(CDIH)=28.376     E(NOE )=25.811     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1706.045        E(kin)=791.304       temperature=986.870    |
 | Etotal =914.742    grad(E)=97.374     E(BOND)=301.141    E(ANGL)=466.679    |
 | E(IMPR)=79.588     E(VDW )=18.307     E(CDIH)=31.140     E(NOE )=17.888     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1724.147        E(kin)=784.826       temperature=978.792    |
 | Etotal =939.321    grad(E)=102.766    E(BOND)=346.743    E(ANGL)=427.094    |
 | E(IMPR)=92.474     E(VDW )=17.103     E(CDIH)=34.144     E(NOE )=21.763     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1718.131        E(kin)=807.972       temperature=1007.659   |
 | Etotal =910.158    grad(E)=103.027    E(BOND)=315.475    E(ANGL)=389.115    |
 | E(IMPR)=136.189    E(VDW )=16.067     E(CDIH)=29.460     E(NOE )=23.854     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1706.280        E(kin)=796.127       temperature=992.885    |
 | Etotal =910.154    grad(E)=103.229    E(BOND)=299.441    E(ANGL)=437.411    |
 | E(IMPR)=112.220    E(VDW )=14.194     E(CDIH)=31.474     E(NOE )=15.414     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1702.024        E(kin)=827.269       temperature=1031.724   |
 | Etotal =874.755    grad(E)=99.986     E(BOND)=262.471    E(ANGL)=448.193    |
 | E(IMPR)=101.341    E(VDW )=13.899     E(CDIH)=31.633     E(NOE )=17.218     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1699.352        E(kin)=751.548       temperature=937.290    |
 | Etotal =947.803    grad(E)=104.213    E(BOND)=342.410    E(ANGL)=409.183    |
 | E(IMPR)=122.431    E(VDW )=13.438     E(CDIH)=31.689     E(NOE )=28.651     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1705.392        E(kin)=793.446       temperature=989.542    |
 | Etotal =911.946    grad(E)=98.196     E(BOND)=306.117    E(ANGL)=441.046    |
 | E(IMPR)=96.423     E(VDW )=13.850     E(CDIH)=29.600     E(NOE )=24.910     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1702.832        E(kin)=775.874       temperature=967.627    |
 | Etotal =926.958    grad(E)=101.048    E(BOND)=365.140    E(ANGL)=405.234    |
 | E(IMPR)=89.612     E(VDW )=14.136     E(CDIH)=34.460     E(NOE )=18.376     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1717.457        E(kin)=800.726       temperature=998.621    |
 | Etotal =916.731    grad(E)=105.798    E(BOND)=274.151    E(ANGL)=435.410    |
 | E(IMPR)=136.995    E(VDW )=13.583     E(CDIH)=30.467     E(NOE )=26.126     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1706.388        E(kin)=788.307       temperature=983.133    |
 | Etotal =918.080    grad(E)=103.203    E(BOND)=316.430    E(ANGL)=420.344    |
 | E(IMPR)=121.507    E(VDW )=14.183     E(CDIH)=26.182     E(NOE )=19.435     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1703.370        E(kin)=810.798       temperature=1011.182   |
 | Etotal =892.573    grad(E)=102.555    E(BOND)=307.723    E(ANGL)=423.832    |
 | E(IMPR)=106.659    E(VDW )=13.694     E(CDIH)=24.240     E(NOE )=16.424     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1717.468        E(kin)=806.523       temperature=1005.851   |
 | Etotal =910.945    grad(E)=100.410    E(BOND)=319.641    E(ANGL)=428.464    |
 | E(IMPR)=98.934     E(VDW )=14.658     E(CDIH)=26.090     E(NOE )=23.159     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1720.033        E(kin)=738.478       temperature=920.989    |
 | Etotal =981.555    grad(E)=106.735    E(BOND)=298.066    E(ANGL)=486.302    |
 | E(IMPR)=135.617    E(VDW )=14.319     E(CDIH)=30.684     E(NOE )=16.567     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1723.999        E(kin)=780.302       temperature=973.149    |
 | Etotal =943.697    grad(E)=107.525    E(BOND)=302.375    E(ANGL)=430.223    |
 | E(IMPR)=144.167    E(VDW )=15.030     E(CDIH)=27.676     E(NOE )=24.225     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1716.647        E(kin)=842.067       temperature=1050.179   |
 | Etotal =874.580    grad(E)=100.462    E(BOND)=292.009    E(ANGL)=402.537    |
 | E(IMPR)=105.084    E(VDW )=14.633     E(CDIH)=36.852     E(NOE )=23.465     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1721.858        E(kin)=807.528       temperature=1007.105   |
 | Etotal =914.329    grad(E)=102.740    E(BOND)=307.173    E(ANGL)=416.433    |
 | E(IMPR)=117.670    E(VDW )=14.987     E(CDIH)=46.460     E(NOE )=11.606     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1742.255        E(kin)=802.558       temperature=1000.906   |
 | Etotal =939.697    grad(E)=104.701    E(BOND)=289.078    E(ANGL)=455.486    |
 | E(IMPR)=115.824    E(VDW )=15.438     E(CDIH)=36.919     E(NOE )=26.952     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1715.791        E(kin)=836.941       temperature=1043.786   |
 | Etotal =878.850    grad(E)=104.292    E(BOND)=297.331    E(ANGL)=408.721    |
 | E(IMPR)=108.230    E(VDW )=16.206     E(CDIH)=32.349     E(NOE )=16.012     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1718.689        E(kin)=806.548       temperature=1005.882   |
 | Etotal =912.141    grad(E)=101.318    E(BOND)=306.459    E(ANGL)=432.929    |
 | E(IMPR)=111.519    E(VDW )=16.961     E(CDIH)=31.546     E(NOE )=12.727     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1707.616        E(kin)=800.021       temperature=997.742    |
 | Etotal =907.595    grad(E)=103.298    E(BOND)=290.928    E(ANGL)=418.674    |
 | E(IMPR)=128.446    E(VDW )=17.137     E(CDIH)=35.024     E(NOE )=17.386     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1694.922        E(kin)=853.350       temperature=1064.251   |
 | Etotal =841.572    grad(E)=95.320     E(BOND)=245.705    E(ANGL)=424.509    |
 | E(IMPR)=106.586    E(VDW )=16.511     E(CDIH)=39.853     E(NOE )=8.410      |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1728.605        E(kin)=798.581       temperature=995.947    |
 | Etotal =930.023    grad(E)=103.683    E(BOND)=321.613    E(ANGL)=398.207    |
 | E(IMPR)=128.910    E(VDW )=18.021     E(CDIH)=48.466     E(NOE )=14.805     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1719.086        E(kin)=787.219       temperature=981.776    |
 | Etotal =931.867    grad(E)=104.200    E(BOND)=301.989    E(ANGL)=433.214    |
 | E(IMPR)=131.735    E(VDW )=18.059     E(CDIH)=32.822     E(NOE )=14.048     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1740.527        E(kin)=776.510       temperature=968.420    |
 | Etotal =964.018    grad(E)=108.707    E(BOND)=296.739    E(ANGL)=454.365    |
 | E(IMPR)=137.470    E(VDW )=17.705     E(CDIH)=26.607     E(NOE )=31.131     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1737.300        E(kin)=780.474       temperature=973.364    |
 | Etotal =956.826    grad(E)=107.605    E(BOND)=310.672    E(ANGL)=444.959    |
 | E(IMPR)=130.329    E(VDW )=18.795     E(CDIH)=31.651     E(NOE )=20.421     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1725.484        E(kin)=802.772       temperature=1001.172   |
 | Etotal =922.712    grad(E)=102.441    E(BOND)=317.565    E(ANGL)=424.730    |
 | E(IMPR)=107.091    E(VDW )=18.729     E(CDIH)=30.644     E(NOE )=23.954     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1715.758        E(kin)=808.018       temperature=1007.715   |
 | Etotal =907.740    grad(E)=103.850    E(BOND)=303.829    E(ANGL)=423.100    |
 | E(IMPR)=115.601    E(VDW )=18.403     E(CDIH)=30.498     E(NOE )=16.308     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1716.166        E(kin)=777.241       temperature=969.332    |
 | Etotal =938.925    grad(E)=104.231    E(BOND)=317.742    E(ANGL)=435.504    |
 | E(IMPR)=113.380    E(VDW )=18.665     E(CDIH)=32.071     E(NOE )=21.563     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1722.833        E(kin)=824.021       temperature=1027.673   |
 | Etotal =898.812    grad(E)=103.207    E(BOND)=299.306    E(ANGL)=409.587    |
 | E(IMPR)=127.587    E(VDW )=18.738     E(CDIH)=33.989     E(NOE )=9.605      |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3132.726        E(kin)=835.649       temperature=1042.176   |
 | Etotal =2297.077   grad(E)=115.166    E(BOND)=263.339    E(ANGL)=431.879    |
 | E(IMPR)=113.435    E(VDW )=12.797     E(CDIH)=1463.187   E(NOE )=12.440     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1539.845        E(kin)=800.508       temperature=998.349    |
 | Etotal =739.338    grad(E)=69.520     E(BOND)=156.859    E(ANGL)=331.060    |
 | E(IMPR)=92.014     E(VDW )=15.725     E(CDIH)=68.164     E(NOE )=75.515     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05089     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1545.423        E(kin)=800.508       temperature=998.349    |
 | Etotal =744.915    grad(E)=69.522     E(BOND)=156.859    E(ANGL)=331.060    |
 | E(IMPR)=92.014     E(VDW )=21.302     E(CDIH)=68.164     E(NOE )=75.515     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1483.458        E(kin)=712.634       temperature=888.758    |
 | Etotal =770.824    grad(E)=74.550     E(BOND)=176.174    E(ANGL)=379.803    |
 | E(IMPR)=63.774     E(VDW )=18.690     E(CDIH)=58.735     E(NOE )=73.648     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987509     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1489.989        E(kin)=712.634       temperature=888.758    |
 | Etotal =777.354    grad(E)=74.554     E(BOND)=176.174    E(ANGL)=379.803    |
 | E(IMPR)=63.774     E(VDW )=25.220     E(CDIH)=58.735     E(NOE )=73.648     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1396.825        E(kin)=675.086       temperature=841.930    |
 | Etotal =721.739    grad(E)=75.546     E(BOND)=194.884    E(ANGL)=308.273    |
 | E(IMPR)=87.039     E(VDW )=31.969     E(CDIH)=54.664     E(NOE )=44.910     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990506     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1408.219        E(kin)=675.086       temperature=841.930    |
 | Etotal =733.133    grad(E)=75.551     E(BOND)=194.884    E(ANGL)=308.273    |
 | E(IMPR)=87.039     E(VDW )=43.362     E(CDIH)=54.664     E(NOE )=44.910     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1327.067        E(kin)=634.697       temperature=791.559    |
 | Etotal =692.370    grad(E)=72.166     E(BOND)=174.848    E(ANGL)=323.073    |
 | E(IMPR)=76.184     E(VDW )=32.659     E(CDIH)=46.785     E(NOE )=38.822     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989449     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1338.332        E(kin)=634.697       temperature=791.559    |
 | Etotal =703.635    grad(E)=72.170     E(BOND)=174.848    E(ANGL)=323.073    |
 | E(IMPR)=76.184     E(VDW )=43.924     E(CDIH)=46.785     E(NOE )=38.822     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1258.201        E(kin)=605.658       temperature=755.343    |
 | Etotal =652.543    grad(E)=72.108     E(BOND)=174.260    E(ANGL)=286.688    |
 | E(IMPR)=89.956     E(VDW )=17.466     E(CDIH)=45.047     E(NOE )=39.126     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00712     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1263.286        E(kin)=605.658       temperature=755.343    |
 | Etotal =657.628    grad(E)=72.110     E(BOND)=174.260    E(ANGL)=286.688    |
 | E(IMPR)=89.956     E(VDW )=22.552     E(CDIH)=45.047     E(NOE )=39.126     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1158.454        E(kin)=554.630       temperature=691.703    |
 | Etotal =603.825    grad(E)=70.509     E(BOND)=181.028    E(ANGL)=244.307    |
 | E(IMPR)=54.216     E(VDW )=25.724     E(CDIH)=23.617     E(NOE )=74.933     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988148     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1166.334        E(kin)=554.630       temperature=691.703    |
 | Etotal =611.704    grad(E)=70.512     E(BOND)=181.028    E(ANGL)=244.307    |
 | E(IMPR)=54.216     E(VDW )=33.603     E(CDIH)=23.617     E(NOE )=74.933     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1128.962        E(kin)=535.692       temperature=668.085    |
 | Etotal =593.271    grad(E)=69.778     E(BOND)=185.746    E(ANGL)=252.219    |
 | E(IMPR)=59.930     E(VDW )=30.257     E(CDIH)=44.855     E(NOE )=20.263     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02782     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1137.817        E(kin)=535.692       temperature=668.085    |
 | Etotal =602.126    grad(E)=69.795     E(BOND)=185.746    E(ANGL)=252.219    |
 | E(IMPR)=59.930     E(VDW )=39.112     E(CDIH)=44.855     E(NOE )=20.263     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1015.339        E(kin)=475.331       temperature=592.807    |
 | Etotal =540.008    grad(E)=67.664     E(BOND)=134.035    E(ANGL)=244.910    |
 | E(IMPR)=51.037     E(VDW )=23.615     E(CDIH)=21.458     E(NOE )=64.954     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988012     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1021.421        E(kin)=475.331       temperature=592.807    |
 | Etotal =546.090    grad(E)=67.684     E(BOND)=134.035    E(ANGL)=244.910    |
 | E(IMPR)=51.037     E(VDW )=29.697     E(CDIH)=21.458     E(NOE )=64.954     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=993.320         E(kin)=429.927       temperature=536.181    |
 | Etotal =563.393    grad(E)=67.164     E(BOND)=151.817    E(ANGL)=226.848    |
 | E(IMPR)=54.875     E(VDW )=34.049     E(CDIH)=25.900     E(NOE )=69.904     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.974875     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1002.243        E(kin)=429.927       temperature=536.181    |
 | Etotal =572.316    grad(E)=67.187     E(BOND)=151.817    E(ANGL)=226.848    |
 | E(IMPR)=54.875     E(VDW )=42.972     E(CDIH)=25.900     E(NOE )=69.904     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=913.360         E(kin)=401.855       temperature=501.172    |
 | Etotal =511.505    grad(E)=64.859     E(BOND)=129.677    E(ANGL)=215.531    |
 | E(IMPR)=46.306     E(VDW )=42.110     E(CDIH)=17.893     E(NOE )=59.989     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00234     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=924.101         E(kin)=401.855       temperature=501.172    |
 | Etotal =522.246    grad(E)=64.885     E(BOND)=129.677    E(ANGL)=215.531    |
 | E(IMPR)=46.306     E(VDW )=52.851     E(CDIH)=17.893     E(NOE )=59.989     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=815.025         E(kin)=372.856       temperature=465.006    |
 | Etotal =442.168    grad(E)=56.700     E(BOND)=118.724    E(ANGL)=173.321    |
 | E(IMPR)=50.988     E(VDW )=26.934     E(CDIH)=8.149      E(NOE )=64.052     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03335     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=820.184         E(kin)=372.856       temperature=465.006    |
 | Etotal =447.328    grad(E)=56.712     E(BOND)=118.724    E(ANGL)=173.321    |
 | E(IMPR)=50.988     E(VDW )=32.094     E(CDIH)=8.149      E(NOE )=64.052     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=748.434         E(kin)=323.538       temperature=403.499    |
 | Etotal =424.895    grad(E)=57.639     E(BOND)=92.066     E(ANGL)=167.055    |
 | E(IMPR)=44.375     E(VDW )=25.440     E(CDIH)=30.850     E(NOE )=65.111     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00875     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=752.396         E(kin)=323.538       temperature=403.499    |
 | Etotal =428.858    grad(E)=57.650     E(BOND)=92.066     E(ANGL)=167.055    |
 | E(IMPR)=44.375     E(VDW )=29.402     E(CDIH)=30.850     E(NOE )=65.111     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=667.542         E(kin)=284.976       temperature=355.407    |
 | Etotal =382.566    grad(E)=54.881     E(BOND)=87.663     E(ANGL)=160.284    |
 | E(IMPR)=33.746     E(VDW )=26.729     E(CDIH)=15.750     E(NOE )=58.393     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01545     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=671.029         E(kin)=284.976       temperature=355.407    |
 | Etotal =386.053    grad(E)=54.910     E(BOND)=87.663     E(ANGL)=160.284    |
 | E(IMPR)=33.746     E(VDW )=30.216     E(CDIH)=15.750     E(NOE )=58.393     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=590.965         E(kin)=238.423       temperature=297.349    |
 | Etotal =352.542    grad(E)=52.479     E(BOND)=83.864     E(ANGL)=139.683    |
 | E(IMPR)=32.673     E(VDW )=17.760     E(CDIH)=9.182      E(NOE )=69.379     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991162     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=592.246         E(kin)=238.423       temperature=297.349    |
 | Etotal =353.822    grad(E)=52.479     E(BOND)=83.864     E(ANGL)=139.683    |
 | E(IMPR)=32.673     E(VDW )=19.041     E(CDIH)=9.182      E(NOE )=69.379     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=510.370         E(kin)=191.409       temperature=238.715    |
 | Etotal =318.961    grad(E)=48.592     E(BOND)=75.676     E(ANGL)=115.468    |
 | E(IMPR)=26.559     E(VDW )=18.764     E(CDIH)=9.398      E(NOE )=73.096     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.954859     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=511.364         E(kin)=191.409       temperature=238.715    |
 | Etotal =319.955    grad(E)=48.597     E(BOND)=75.676     E(ANGL)=115.468    |
 | E(IMPR)=26.559     E(VDW )=19.758     E(CDIH)=9.398      E(NOE )=73.096     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=425.639         E(kin)=155.815       temperature=194.324    |
 | Etotal =269.823    grad(E)=42.907     E(BOND)=57.768     E(ANGL)=102.438    |
 | E(IMPR)=24.394     E(VDW )=9.915      E(CDIH)=11.621     E(NOE )=63.686     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.971620     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=423.716         E(kin)=155.815       temperature=194.324    |
 | Etotal =267.901    grad(E)=42.916     E(BOND)=57.768     E(ANGL)=102.438    |
 | E(IMPR)=24.394     E(VDW )=7.992      E(CDIH)=11.621     E(NOE )=63.686     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=344.844         E(kin)=118.820       temperature=148.186    |
 | Etotal =226.024    grad(E)=38.638     E(BOND)=44.638     E(ANGL)=77.015     |
 | E(IMPR)=23.809     E(VDW )=9.256      E(CDIH)=10.814     E(NOE )=60.492     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987906     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=344.404         E(kin)=118.820       temperature=148.186    |
 | Etotal =225.584    grad(E)=38.687     E(BOND)=44.638     E(ANGL)=77.015     |
 | E(IMPR)=23.809     E(VDW )=8.816      E(CDIH)=10.814     E(NOE )=60.492     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=260.317         E(kin)=79.790        temperature=99.510     |
 | Etotal =180.527    grad(E)=32.148     E(BOND)=36.308     E(ANGL)=56.329     |
 | E(IMPR)=14.204     E(VDW )=1.692      E(CDIH)=10.613     E(NOE )=61.380     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995099     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =133.633    grad(E)=3.713      E(BOND)=5.434      E(ANGL)=24.914     |
 | E(IMPR)=4.192      E(VDW )=28.247     E(CDIH)=10.553     E(NOE )=60.294     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.768    grad(E)=2.449      E(BOND)=4.631      E(ANGL)=23.143     |
 | E(IMPR)=3.334      E(VDW )=24.186     E(CDIH)=9.526      E(NOE )=62.949     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =125.058    grad(E)=1.502      E(BOND)=4.657      E(ANGL)=22.662     |
 | E(IMPR)=3.107      E(VDW )=22.376     E(CDIH)=9.734      E(NOE )=62.521     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.009    grad(E)=1.363      E(BOND)=3.940      E(ANGL)=21.597     |
 | E(IMPR)=2.859      E(VDW )=21.609     E(CDIH)=10.021     E(NOE )=62.984     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.232    grad(E)=1.517      E(BOND)=3.821      E(ANGL)=20.650     |
 | E(IMPR)=2.845      E(VDW )=20.578     E(CDIH)=10.154     E(NOE )=63.184     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.552    grad(E)=1.130      E(BOND)=3.845      E(ANGL)=20.145     |
 | E(IMPR)=2.920      E(VDW )=20.129     E(CDIH)=10.207     E(NOE )=62.307     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.605    grad(E)=1.204      E(BOND)=3.658      E(ANGL)=20.234     |
 | E(IMPR)=2.909      E(VDW )=19.227     E(CDIH)=10.077     E(NOE )=62.500     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.911    grad(E)=1.243      E(BOND)=3.515      E(ANGL)=20.481     |
 | E(IMPR)=2.921      E(VDW )=18.587     E(CDIH)=9.890      E(NOE )=62.518     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.255    grad(E)=0.986      E(BOND)=3.453      E(ANGL)=19.897     |
 | E(IMPR)=2.879      E(VDW )=18.102     E(CDIH)=10.252     E(NOE )=62.673     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.369    grad(E)=0.931      E(BOND)=3.544      E(ANGL)=20.094     |
 | E(IMPR)=2.867      E(VDW )=17.541     E(CDIH)=10.183     E(NOE )=62.141     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.547    grad(E)=0.831      E(BOND)=3.604      E(ANGL)=19.763     |
 | E(IMPR)=2.944      E(VDW )=16.883     E(CDIH)=9.824      E(NOE )=62.530     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.863    grad(E)=0.960      E(BOND)=3.543      E(ANGL)=19.765     |
 | E(IMPR)=3.020      E(VDW )=16.329     E(CDIH)=9.716      E(NOE )=62.490     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.239    grad(E)=0.841      E(BOND)=3.433      E(ANGL)=19.519     |
 | E(IMPR)=2.824      E(VDW )=16.254     E(CDIH)=9.551      E(NOE )=62.657     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.759    grad(E)=0.779      E(BOND)=3.296      E(ANGL)=19.556     |
 | E(IMPR)=2.733      E(VDW )=15.959     E(CDIH)=9.518      E(NOE )=62.697     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.281    grad(E)=0.799      E(BOND)=3.418      E(ANGL)=19.568     |
 | E(IMPR)=2.767      E(VDW )=15.657     E(CDIH)=9.554      E(NOE )=62.318     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.776    grad(E)=0.800      E(BOND)=3.390      E(ANGL)=19.228     |
 | E(IMPR)=2.781      E(VDW )=15.473     E(CDIH)=9.381      E(NOE )=62.523     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.497    grad(E)=0.506      E(BOND)=3.356      E(ANGL)=19.189     |
 | E(IMPR)=2.831      E(VDW )=15.594     E(CDIH)=9.426      E(NOE )=62.100     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.320    grad(E)=0.515      E(BOND)=3.406      E(ANGL)=19.135     |
 | E(IMPR)=2.782      E(VDW )=15.722     E(CDIH)=9.465      E(NOE )=61.808     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.071    grad(E)=0.582      E(BOND)=3.384      E(ANGL)=19.358     |
 | E(IMPR)=2.788      E(VDW )=15.399     E(CDIH)=9.552      E(NOE )=61.589     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.801    grad(E)=0.620      E(BOND)=3.388      E(ANGL)=19.505     |
 | E(IMPR)=2.860      E(VDW )=15.078     E(CDIH)=9.580      E(NOE )=61.390     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.607    grad(E)=0.522      E(BOND)=3.391      E(ANGL)=19.511     |
 | E(IMPR)=2.871      E(VDW )=14.975     E(CDIH)=9.485      E(NOE )=61.374     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.444    grad(E)=0.522      E(BOND)=3.339      E(ANGL)=19.338     |
 | E(IMPR)=2.874      E(VDW )=14.871     E(CDIH)=9.535      E(NOE )=61.487     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.335    grad(E)=0.288      E(BOND)=3.325      E(ANGL)=19.129     |
 | E(IMPR)=2.848      E(VDW )=14.898     E(CDIH)=9.583      E(NOE )=61.552     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.243    grad(E)=0.275      E(BOND)=3.267      E(ANGL)=18.987     |
 | E(IMPR)=2.811      E(VDW )=14.939     E(CDIH)=9.517      E(NOE )=61.722     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.186    grad(E)=0.239      E(BOND)=3.266      E(ANGL)=18.943     |
 | E(IMPR)=2.822      E(VDW )=14.881     E(CDIH)=9.546      E(NOE )=61.728     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.136    grad(E)=0.228      E(BOND)=3.267      E(ANGL)=18.995     |
 | E(IMPR)=2.837      E(VDW )=14.940     E(CDIH)=9.509      E(NOE )=61.588     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.091    grad(E)=0.258      E(BOND)=3.328      E(ANGL)=19.086     |
 | E(IMPR)=2.797      E(VDW )=14.914     E(CDIH)=9.400      E(NOE )=61.566     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.028    grad(E)=0.331      E(BOND)=3.302      E(ANGL)=19.021     |
 | E(IMPR)=2.834      E(VDW )=15.010     E(CDIH)=9.457      E(NOE )=61.404     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.961    grad(E)=0.312      E(BOND)=3.315      E(ANGL)=19.149     |
 | E(IMPR)=2.879      E(VDW )=14.842     E(CDIH)=9.544      E(NOE )=61.232     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.880    grad(E)=0.251      E(BOND)=3.294      E(ANGL)=19.179     |
 | E(IMPR)=2.892      E(VDW )=14.810     E(CDIH)=9.628      E(NOE )=61.078     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.803    grad(E)=0.305      E(BOND)=3.386      E(ANGL)=19.218     |
 | E(IMPR)=2.869      E(VDW )=14.698     E(CDIH)=9.624      E(NOE )=61.008     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.734    grad(E)=0.239      E(BOND)=3.389      E(ANGL)=19.108     |
 | E(IMPR)=2.875      E(VDW )=14.652     E(CDIH)=9.576      E(NOE )=61.134     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.678    grad(E)=0.265      E(BOND)=3.351      E(ANGL)=19.063     |
 | E(IMPR)=2.855      E(VDW )=14.674     E(CDIH)=9.688      E(NOE )=61.047     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.625    grad(E)=0.197      E(BOND)=3.332      E(ANGL)=19.103     |
 | E(IMPR)=2.861      E(VDW )=14.734     E(CDIH)=9.762      E(NOE )=60.832     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.572    grad(E)=0.272      E(BOND)=3.339      E(ANGL)=19.095     |
 | E(IMPR)=2.879      E(VDW )=14.748     E(CDIH)=9.755      E(NOE )=60.755     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.493    grad(E)=0.268      E(BOND)=3.306      E(ANGL)=19.031     |
 | E(IMPR)=2.876      E(VDW )=14.827     E(CDIH)=9.586      E(NOE )=60.867     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.427    grad(E)=0.205      E(BOND)=3.318      E(ANGL)=18.926     |
 | E(IMPR)=2.818      E(VDW )=14.847     E(CDIH)=9.477      E(NOE )=61.041     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.388    grad(E)=0.133      E(BOND)=3.271      E(ANGL)=18.907     |
 | E(IMPR)=2.857      E(VDW )=14.811     E(CDIH)=9.555      E(NOE )=60.987     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.355    grad(E)=0.215      E(BOND)=3.240      E(ANGL)=18.919     |
 | E(IMPR)=2.833      E(VDW )=14.753     E(CDIH)=9.573      E(NOE )=61.037     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.309    grad(E)=0.211      E(BOND)=3.289      E(ANGL)=19.017     |
 | E(IMPR)=2.851      E(VDW )=14.658     E(CDIH)=9.465      E(NOE )=61.030     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.176 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.176  E(NOE)=  46.324

 NOEPRI: RMS diff. =   0.089,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.089,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.889729E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.540  Energy=    0.009 C=    1.000 Equil=  -70.065 Delta=   -5.525
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.475  Energy=    0.032 C=    1.000 Equil=  -31.762 Delta=  -10.287
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.544
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.54421     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.003
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.347713E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.502
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.501734     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.362
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.361771     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_44.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_44.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    45.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.163607650E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.19070     -0.30466     -0.04124
         ang. mom. [amu A/ps]  :  -9780.83471 -28240.67468  40081.85904
         kin. ener. [Kcal/mol] :      4.20755
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1586.225        E(kin)=806.697       temperature=1006.068   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1981.168        E(kin)=811.961       temperature=1012.632   |
 | Etotal =1169.208   grad(E)=60.893     E(BOND)=243.355    E(ANGL)=364.082    |
 | E(IMPR)=90.494     E(VDW )=10.688     E(CDIH)=142.887    E(NOE )=317.700    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1879.941        E(kin)=827.392       temperature=1031.878   |
 | Etotal =1052.548   grad(E)=57.415     E(BOND)=218.745    E(ANGL)=362.300    |
 | E(IMPR)=74.577     E(VDW )=13.143     E(CDIH)=119.549    E(NOE )=264.233    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1868.888        E(kin)=807.752       temperature=1007.384   |
 | Etotal =1061.136   grad(E)=59.639     E(BOND)=233.877    E(ANGL)=429.391    |
 | E(IMPR)=84.882     E(VDW )=16.607     E(CDIH)=110.440    E(NOE )=185.938    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1790.508        E(kin)=821.487       temperature=1024.513   |
 | Etotal =969.021    grad(E)=56.634     E(BOND)=200.825    E(ANGL)=377.548    |
 | E(IMPR)=85.051     E(VDW )=17.249     E(CDIH)=95.276     E(NOE )=193.072    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1796.317        E(kin)=825.061       temperature=1028.971   |
 | Etotal =971.255    grad(E)=54.823     E(BOND)=219.728    E(ANGL)=367.382    |
 | E(IMPR)=82.149     E(VDW )=19.784     E(CDIH)=87.400     E(NOE )=194.813    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1810.217        E(kin)=814.796       temperature=1016.168   |
 | Etotal =995.421    grad(E)=58.002     E(BOND)=215.631    E(ANGL)=380.260    |
 | E(IMPR)=92.410     E(VDW )=23.739     E(CDIH)=100.868    E(NOE )=182.514    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1801.775        E(kin)=793.301       temperature=989.361    |
 | Etotal =1008.474   grad(E)=55.518     E(BOND)=217.831    E(ANGL)=425.591    |
 | E(IMPR)=97.940     E(VDW )=26.176     E(CDIH)=91.405     E(NOE )=149.532    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1755.015        E(kin)=803.448       temperature=1002.016   |
 | Etotal =951.567    grad(E)=58.769     E(BOND)=226.931    E(ANGL)=338.792    |
 | E(IMPR)=84.442     E(VDW )=20.346     E(CDIH)=91.052     E(NOE )=190.003    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1738.230        E(kin)=812.503       temperature=1013.309   |
 | Etotal =925.727    grad(E)=56.333     E(BOND)=193.639    E(ANGL)=393.632    |
 | E(IMPR)=85.575     E(VDW )=19.202     E(CDIH)=101.149    E(NOE )=132.530    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1767.978        E(kin)=794.223       temperature=990.511    |
 | Etotal =973.756    grad(E)=56.618     E(BOND)=222.957    E(ANGL)=391.891    |
 | E(IMPR)=87.200     E(VDW )=20.850     E(CDIH)=106.932    E(NOE )=143.927    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1661.793        E(kin)=813.642       temperature=1014.730   |
 | Etotal =848.150    grad(E)=57.007     E(BOND)=223.332    E(ANGL)=298.693    |
 | E(IMPR)=83.789     E(VDW )=17.971     E(CDIH)=88.586     E(NOE )=135.779    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1672.823        E(kin)=779.992       temperature=972.763    |
 | Etotal =892.831    grad(E)=55.854     E(BOND)=217.653    E(ANGL)=360.581    |
 | E(IMPR)=84.441     E(VDW )=16.849     E(CDIH)=97.376     E(NOE )=115.932    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1607.992        E(kin)=804.855       temperature=1003.770   |
 | Etotal =803.137    grad(E)=55.825     E(BOND)=201.364    E(ANGL)=359.338    |
 | E(IMPR)=92.051     E(VDW )=18.284     E(CDIH)=86.185     E(NOE )=45.915     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1504.304        E(kin)=803.521       temperature=1002.107   |
 | Etotal =700.782    grad(E)=56.740     E(BOND)=205.246    E(ANGL)=283.306    |
 | E(IMPR)=87.449     E(VDW )=16.779     E(CDIH)=63.321     E(NOE )=44.681     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1553.343        E(kin)=809.195       temperature=1009.183   |
 | Etotal =744.148    grad(E)=51.278     E(BOND)=170.374    E(ANGL)=356.877    |
 | E(IMPR)=80.424     E(VDW )=16.246     E(CDIH)=73.731     E(NOE )=46.496     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1534.581        E(kin)=835.600       temperature=1042.115   |
 | Etotal =698.980    grad(E)=55.730     E(BOND)=212.263    E(ANGL)=305.475    |
 | E(IMPR)=83.901     E(VDW )=18.458     E(CDIH)=45.068     E(NOE )=33.814     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1506.704        E(kin)=791.045       temperature=986.548    |
 | Etotal =715.659    grad(E)=52.750     E(BOND)=179.212    E(ANGL)=357.209    |
 | E(IMPR)=97.560     E(VDW )=18.701     E(CDIH)=39.802     E(NOE )=23.175     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1518.398        E(kin)=797.311       temperature=994.363    |
 | Etotal =721.087    grad(E)=54.040     E(BOND)=195.661    E(ANGL)=326.256    |
 | E(IMPR)=86.718     E(VDW )=22.747     E(CDIH)=56.452     E(NOE )=33.253     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1495.529        E(kin)=750.448       temperature=935.918    |
 | Etotal =745.081    grad(E)=54.079     E(BOND)=212.320    E(ANGL)=335.268    |
 | E(IMPR)=75.512     E(VDW )=27.054     E(CDIH)=63.993     E(NOE )=30.933     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1531.871        E(kin)=800.610       temperature=998.477    |
 | Etotal =731.261    grad(E)=54.890     E(BOND)=195.004    E(ANGL)=309.505    |
 | E(IMPR)=82.222     E(VDW )=24.928     E(CDIH)=67.295     E(NOE )=52.307     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1534.889        E(kin)=791.855       temperature=987.558    |
 | Etotal =743.034    grad(E)=53.439     E(BOND)=187.670    E(ANGL)=340.655    |
 | E(IMPR)=84.086     E(VDW )=24.362     E(CDIH)=95.438     E(NOE )=10.823     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1527.574        E(kin)=794.823       temperature=991.259    |
 | Etotal =732.751    grad(E)=52.719     E(BOND)=198.387    E(ANGL)=301.809    |
 | E(IMPR)=97.655     E(VDW )=23.341     E(CDIH)=96.781     E(NOE )=14.779     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1545.102        E(kin)=802.731       temperature=1001.121   |
 | Etotal =742.371    grad(E)=55.366     E(BOND)=206.343    E(ANGL)=337.961    |
 | E(IMPR)=80.168     E(VDW )=24.188     E(CDIH)=63.843     E(NOE )=29.869     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1498.840        E(kin)=790.880       temperature=986.342    |
 | Etotal =707.960    grad(E)=53.533     E(BOND)=169.346    E(ANGL)=335.728    |
 | E(IMPR)=89.901     E(VDW )=24.626     E(CDIH)=59.135     E(NOE )=29.223     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1518.427        E(kin)=794.826       temperature=991.263    |
 | Etotal =723.601    grad(E)=55.266     E(BOND)=202.267    E(ANGL)=344.076    |
 | E(IMPR)=69.735     E(VDW )=23.890     E(CDIH)=48.500     E(NOE )=35.134     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1497.484        E(kin)=797.430       temperature=994.511    |
 | Etotal =700.053    grad(E)=53.578     E(BOND)=191.507    E(ANGL)=335.877    |
 | E(IMPR)=91.155     E(VDW )=22.633     E(CDIH)=41.737     E(NOE )=17.145     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1482.172        E(kin)=810.719       temperature=1011.084   |
 | Etotal =671.453    grad(E)=53.152     E(BOND)=166.295    E(ANGL)=335.794    |
 | E(IMPR)=87.061     E(VDW )=21.758     E(CDIH)=36.823     E(NOE )=23.722     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1464.303        E(kin)=774.915       temperature=966.431    |
 | Etotal =689.388    grad(E)=55.227     E(BOND)=222.600    E(ANGL)=305.241    |
 | E(IMPR)=66.928     E(VDW )=28.146     E(CDIH)=51.286     E(NOE )=15.188     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1521.754        E(kin)=810.449       temperature=1010.747   |
 | Etotal =711.305    grad(E)=52.439     E(BOND)=163.833    E(ANGL)=345.672    |
 | E(IMPR)=77.530     E(VDW )=32.678     E(CDIH)=61.340     E(NOE )=30.253     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1523.033        E(kin)=768.956       temperature=959.000    |
 | Etotal =754.076    grad(E)=57.286     E(BOND)=209.586    E(ANGL)=359.596    |
 | E(IMPR)=66.181     E(VDW )=38.472     E(CDIH)=62.283     E(NOE )=17.960     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1589.289        E(kin)=804.745       temperature=1003.634   |
 | Etotal =784.544    grad(E)=54.174     E(BOND)=226.546    E(ANGL)=348.526    |
 | E(IMPR)=89.066     E(VDW )=41.957     E(CDIH)=57.119     E(NOE )=21.330     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1547.363        E(kin)=799.509       temperature=997.103    |
 | Etotal =747.855    grad(E)=55.474     E(BOND)=219.539    E(ANGL)=321.609    |
 | E(IMPR)=87.128     E(VDW )=37.209     E(CDIH)=61.850     E(NOE )=20.520     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1539.019        E(kin)=817.837       temperature=1019.961   |
 | Etotal =721.182    grad(E)=55.278     E(BOND)=206.919    E(ANGL)=302.030    |
 | E(IMPR)=75.956     E(VDW )=37.329     E(CDIH)=63.503     E(NOE )=35.445     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1563.208        E(kin)=780.139       temperature=972.946    |
 | Etotal =783.069    grad(E)=55.037     E(BOND)=188.460    E(ANGL)=388.559    |
 | E(IMPR)=79.612     E(VDW )=35.432     E(CDIH)=68.051     E(NOE )=22.956     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1569.534        E(kin)=772.587       temperature=963.528    |
 | Etotal =796.947    grad(E)=55.635     E(BOND)=201.075    E(ANGL)=381.955    |
 | E(IMPR)=81.182     E(VDW )=34.665     E(CDIH)=66.302     E(NOE )=31.768     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1578.515        E(kin)=817.859       temperature=1019.989   |
 | Etotal =760.656    grad(E)=53.202     E(BOND)=221.003    E(ANGL)=340.470    |
 | E(IMPR)=79.265     E(VDW )=36.517     E(CDIH)=58.249     E(NOE )=25.152     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1538.736        E(kin)=775.805       temperature=967.541    |
 | Etotal =762.931    grad(E)=54.510     E(BOND)=226.817    E(ANGL)=326.488    |
 | E(IMPR)=88.410     E(VDW )=37.464     E(CDIH)=61.321     E(NOE )=22.430     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1561.638        E(kin)=811.979       temperature=1012.655   |
 | Etotal =749.658    grad(E)=55.111     E(BOND)=203.353    E(ANGL)=341.196    |
 | E(IMPR)=73.783     E(VDW )=36.957     E(CDIH)=61.117     E(NOE )=33.252     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1596.509        E(kin)=779.558       temperature=972.222    |
 | Etotal =816.951    grad(E)=55.574     E(BOND)=199.729    E(ANGL)=394.650    |
 | E(IMPR)=101.039    E(VDW )=36.200     E(CDIH)=67.412     E(NOE )=17.921     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1605.757        E(kin)=819.999       temperature=1022.657   |
 | Etotal =785.759    grad(E)=56.274     E(BOND)=190.562    E(ANGL)=378.769    |
 | E(IMPR)=82.537     E(VDW )=32.514     E(CDIH)=72.389     E(NOE )=28.988     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1574.049        E(kin)=778.437       temperature=970.823    |
 | Etotal =795.612    grad(E)=56.966     E(BOND)=225.100    E(ANGL)=344.543    |
 | E(IMPR)=103.412    E(VDW )=29.538     E(CDIH)=65.323     E(NOE )=27.696     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1633.240        E(kin)=804.254       temperature=1003.021   |
 | Etotal =828.986    grad(E)=56.612     E(BOND)=211.340    E(ANGL)=410.315    |
 | E(IMPR)=85.379     E(VDW )=28.500     E(CDIH)=70.490     E(NOE )=22.962     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1605.183        E(kin)=813.082       temperature=1014.031   |
 | Etotal =792.101    grad(E)=56.716     E(BOND)=229.261    E(ANGL)=353.391    |
 | E(IMPR)=88.919     E(VDW )=31.295     E(CDIH)=60.867     E(NOE )=28.369     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1601.377        E(kin)=815.172       temperature=1016.637   |
 | Etotal =786.206    grad(E)=56.781     E(BOND)=202.158    E(ANGL)=390.399    |
 | E(IMPR)=82.929     E(VDW )=33.072     E(CDIH)=52.561     E(NOE )=25.087     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1559.551        E(kin)=787.955       temperature=982.694    |
 | Etotal =771.596    grad(E)=58.517     E(BOND)=256.171    E(ANGL)=332.024    |
 | E(IMPR)=71.237     E(VDW )=33.087     E(CDIH)=51.558     E(NOE )=27.518     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1568.483        E(kin)=805.529       temperature=1004.611   |
 | Etotal =762.954    grad(E)=55.083     E(BOND)=199.910    E(ANGL)=366.386    |
 | E(IMPR)=91.652     E(VDW )=28.787     E(CDIH)=59.826     E(NOE )=16.394     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1585.538        E(kin)=805.497       temperature=1004.571   |
 | Etotal =780.041    grad(E)=55.778     E(BOND)=198.296    E(ANGL)=371.533    |
 | E(IMPR)=111.904    E(VDW )=27.737     E(CDIH)=50.486     E(NOE )=20.085     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1620.363        E(kin)=814.339       temperature=1015.599   |
 | Etotal =806.024    grad(E)=56.244     E(BOND)=210.917    E(ANGL)=393.474    |
 | E(IMPR)=100.240    E(VDW )=26.045     E(CDIH)=47.678     E(NOE )=27.670     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1578.470        E(kin)=784.593       temperature=978.501    |
 | Etotal =793.877    grad(E)=57.923     E(BOND)=251.747    E(ANGL)=340.335    |
 | E(IMPR)=87.583     E(VDW )=22.361     E(CDIH)=57.305     E(NOE )=34.546     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1617.526        E(kin)=756.651       temperature=943.653    |
 | Etotal =860.875    grad(E)=58.813     E(BOND)=229.233    E(ANGL)=423.097    |
 | E(IMPR)=81.690     E(VDW )=24.544     E(CDIH)=79.524     E(NOE )=22.788     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1592.146        E(kin)=796.326       temperature=993.134    |
 | Etotal =795.820    grad(E)=56.549     E(BOND)=228.837    E(ANGL)=356.617    |
 | E(IMPR)=96.301     E(VDW )=23.730     E(CDIH)=74.338     E(NOE )=15.997     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1538.123        E(kin)=806.294       temperature=1005.565   |
 | Etotal =731.829    grad(E)=56.347     E(BOND)=217.502    E(ANGL)=342.669    |
 | E(IMPR)=58.387     E(VDW )=21.669     E(CDIH)=63.200     E(NOE )=28.402     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1545.341        E(kin)=787.535       temperature=982.170    |
 | Etotal =757.806    grad(E)=54.941     E(BOND)=215.513    E(ANGL)=374.606    |
 | E(IMPR)=76.238     E(VDW )=18.994     E(CDIH)=58.640     E(NOE )=13.815     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1580.469        E(kin)=765.915       temperature=955.207    |
 | Etotal =814.554    grad(E)=58.599     E(BOND)=212.780    E(ANGL)=426.314    |
 | E(IMPR)=78.247     E(VDW )=16.535     E(CDIH)=61.974     E(NOE )=18.704     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1587.431        E(kin)=801.624       temperature=999.741    |
 | Etotal =785.807    grad(E)=56.216     E(BOND)=213.129    E(ANGL)=391.935    |
 | E(IMPR)=80.297     E(VDW )=16.714     E(CDIH)=57.544     E(NOE )=26.188     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1605.632        E(kin)=790.496       temperature=985.862    |
 | Etotal =815.137    grad(E)=58.327     E(BOND)=232.154    E(ANGL)=395.348    |
 | E(IMPR)=84.019     E(VDW )=18.008     E(CDIH)=59.927     E(NOE )=25.680     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1644.477        E(kin)=820.061       temperature=1022.735   |
 | Etotal =824.415    grad(E)=55.985     E(BOND)=217.177    E(ANGL)=404.018    |
 | E(IMPR)=90.455     E(VDW )=18.423     E(CDIH)=62.838     E(NOE )=31.504     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1586.494        E(kin)=832.189       temperature=1037.860   |
 | Etotal =754.305    grad(E)=54.735     E(BOND)=203.022    E(ANGL)=360.822    |
 | E(IMPR)=88.237     E(VDW )=19.116     E(CDIH)=46.121     E(NOE )=36.986     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1616.786        E(kin)=771.658       temperature=962.369    |
 | Etotal =845.128    grad(E)=60.511     E(BOND)=237.930    E(ANGL)=406.333    |
 | E(IMPR)=98.528     E(VDW )=21.099     E(CDIH)=43.006     E(NOE )=38.232     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1608.603        E(kin)=788.100       temperature=982.875    |
 | Etotal =820.502    grad(E)=56.985     E(BOND)=249.084    E(ANGL)=374.295    |
 | E(IMPR)=108.992    E(VDW )=21.654     E(CDIH)=45.203     E(NOE )=21.274     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1607.997        E(kin)=786.968       temperature=981.463    |
 | Etotal =821.029    grad(E)=55.194     E(BOND)=219.166    E(ANGL)=390.371    |
 | E(IMPR)=105.149    E(VDW )=23.227     E(CDIH)=59.259     E(NOE )=23.858     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1570.025        E(kin)=812.010       temperature=1012.694   |
 | Etotal =758.016    grad(E)=56.194     E(BOND)=196.121    E(ANGL)=390.650    |
 | E(IMPR)=80.572     E(VDW )=22.083     E(CDIH)=40.703     E(NOE )=27.886     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1578.779        E(kin)=797.385       temperature=994.455    |
 | Etotal =781.393    grad(E)=61.163     E(BOND)=237.693    E(ANGL)=369.210    |
 | E(IMPR)=90.978     E(VDW )=20.563     E(CDIH)=41.035     E(NOE )=21.914     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1547.837        E(kin)=780.532       temperature=973.437    |
 | Etotal =767.305    grad(E)=58.270     E(BOND)=209.487    E(ANGL)=411.022    |
 | E(IMPR)=67.428     E(VDW )=21.909     E(CDIH)=39.365     E(NOE )=18.094     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1547.769        E(kin)=765.911       temperature=955.201    |
 | Etotal =781.858    grad(E)=60.295     E(BOND)=221.926    E(ANGL)=392.325    |
 | E(IMPR)=90.811     E(VDW )=20.907     E(CDIH)=42.915     E(NOE )=12.973     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1567.522        E(kin)=773.375       temperature=964.510    |
 | Etotal =794.147    grad(E)=58.607     E(BOND)=228.806    E(ANGL)=379.320    |
 | E(IMPR)=100.605    E(VDW )=21.874     E(CDIH)=49.371     E(NOE )=14.170     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1582.118        E(kin)=824.185       temperature=1027.877   |
 | Etotal =757.934    grad(E)=55.646     E(BOND)=193.473    E(ANGL)=407.136    |
 | E(IMPR)=63.612     E(VDW )=20.104     E(CDIH)=48.009     E(NOE )=25.600     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1617.112        E(kin)=801.017       temperature=998.985    |
 | Etotal =816.095    grad(E)=59.579     E(BOND)=235.263    E(ANGL)=394.864    |
 | E(IMPR)=103.786    E(VDW )=18.559     E(CDIH)=40.409     E(NOE )=23.215     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1593.822        E(kin)=823.006       temperature=1026.408   |
 | Etotal =770.816    grad(E)=56.727     E(BOND)=225.162    E(ANGL)=367.488    |
 | E(IMPR)=92.404     E(VDW )=17.587     E(CDIH)=45.288     E(NOE )=22.887     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1579.294        E(kin)=807.051       temperature=1006.509   |
 | Etotal =772.243    grad(E)=58.717     E(BOND)=265.003    E(ANGL)=340.464    |
 | E(IMPR)=79.299     E(VDW )=16.511     E(CDIH)=54.995     E(NOE )=15.972     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1586.939        E(kin)=801.786       temperature=999.944    |
 | Etotal =785.153    grad(E)=58.303     E(BOND)=235.299    E(ANGL)=372.921    |
 | E(IMPR)=90.269     E(VDW )=16.806     E(CDIH)=55.239     E(NOE )=14.619     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1570.806        E(kin)=772.748       temperature=963.729    |
 | Etotal =798.057    grad(E)=59.093     E(BOND)=207.052    E(ANGL)=431.094    |
 | E(IMPR)=81.592     E(VDW )=19.142     E(CDIH)=42.255     E(NOE )=16.922     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1579.281        E(kin)=831.301       temperature=1036.752   |
 | Etotal =747.981    grad(E)=58.570     E(BOND)=214.536    E(ANGL)=374.103    |
 | E(IMPR)=83.479     E(VDW )=19.065     E(CDIH)=45.126     E(NOE )=11.673     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1560.932        E(kin)=830.601       temperature=1035.879   |
 | Etotal =730.331    grad(E)=58.892     E(BOND)=203.343    E(ANGL)=369.153    |
 | E(IMPR)=72.273     E(VDW )=18.320     E(CDIH)=49.419     E(NOE )=17.823     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1579.562        E(kin)=804.457       temperature=1003.275   |
 | Etotal =775.105    grad(E)=60.025     E(BOND)=233.827    E(ANGL)=378.194    |
 | E(IMPR)=88.287     E(VDW )=18.910     E(CDIH)=43.540     E(NOE )=12.346     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1604.709        E(kin)=806.287       temperature=1005.556   |
 | Etotal =798.422    grad(E)=62.126     E(BOND)=234.315    E(ANGL)=380.799    |
 | E(IMPR)=101.418    E(VDW )=19.900     E(CDIH)=39.363     E(NOE )=22.627     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1592.389        E(kin)=803.161       temperature=1001.658   |
 | Etotal =789.228    grad(E)=60.569     E(BOND)=204.600    E(ANGL)=411.165    |
 | E(IMPR)=89.332     E(VDW )=19.024     E(CDIH)=37.915     E(NOE )=27.192     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1574.334        E(kin)=820.199       temperature=1022.907   |
 | Etotal =754.135    grad(E)=58.675     E(BOND)=216.101    E(ANGL)=380.411    |
 | E(IMPR)=81.835     E(VDW )=18.395     E(CDIH)=37.728     E(NOE )=19.664     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1576.973        E(kin)=805.849       temperature=1005.010   |
 | Etotal =771.124    grad(E)=60.139     E(BOND)=260.317    E(ANGL)=343.058    |
 | E(IMPR)=95.391     E(VDW )=18.687     E(CDIH)=35.030     E(NOE )=18.641     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1560.669        E(kin)=792.626       temperature=988.519    |
 | Etotal =768.044    grad(E)=61.407     E(BOND)=235.115    E(ANGL)=378.892    |
 | E(IMPR)=78.242     E(VDW )=20.304     E(CDIH)=40.254     E(NOE )=15.236     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1558.154        E(kin)=838.517       temperature=1045.752   |
 | Etotal =719.637    grad(E)=58.029     E(BOND)=219.152    E(ANGL)=353.625    |
 | E(IMPR)=71.666     E(VDW )=18.413     E(CDIH)=40.726     E(NOE )=16.054     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1580.052        E(kin)=848.398       temperature=1058.075   |
 | Etotal =731.655    grad(E)=59.590     E(BOND)=214.657    E(ANGL)=373.237    |
 | E(IMPR)=69.127     E(VDW )=17.989     E(CDIH)=37.248     E(NOE )=19.396     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1585.694        E(kin)=810.390       temperature=1010.674   |
 | Etotal =775.304    grad(E)=59.686     E(BOND)=249.077    E(ANGL)=381.041    |
 | E(IMPR)=73.594     E(VDW )=17.889     E(CDIH)=39.873     E(NOE )=13.830     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1588.199        E(kin)=805.266       temperature=1004.283   |
 | Etotal =782.933    grad(E)=60.185     E(BOND)=246.207    E(ANGL)=338.728    |
 | E(IMPR)=107.090    E(VDW )=17.583     E(CDIH)=40.374     E(NOE )=32.951     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1602.212        E(kin)=800.890       temperature=998.826    |
 | Etotal =801.322    grad(E)=63.169     E(BOND)=253.172    E(ANGL)=371.887    |
 | E(IMPR)=90.026     E(VDW )=19.195     E(CDIH)=44.656     E(NOE )=22.386     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1625.732        E(kin)=837.473       temperature=1044.451   |
 | Etotal =788.258    grad(E)=62.026     E(BOND)=234.470    E(ANGL)=389.017    |
 | E(IMPR)=88.495     E(VDW )=17.639     E(CDIH)=43.337     E(NOE )=15.300     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1592.004        E(kin)=781.492       temperature=974.633    |
 | Etotal =810.512    grad(E)=63.125     E(BOND)=248.277    E(ANGL)=403.658    |
 | E(IMPR)=85.527     E(VDW )=17.507     E(CDIH)=35.603     E(NOE )=19.940     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1620.855        E(kin)=824.422       temperature=1028.173   |
 | Etotal =796.433    grad(E)=60.309     E(BOND)=257.470    E(ANGL)=372.612    |
 | E(IMPR)=94.916     E(VDW )=17.941     E(CDIH)=34.635     E(NOE )=18.858     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1605.940        E(kin)=786.198       temperature=980.503    |
 | Etotal =819.742    grad(E)=60.208     E(BOND)=232.115    E(ANGL)=408.255    |
 | E(IMPR)=88.067     E(VDW )=20.265     E(CDIH)=37.218     E(NOE )=33.823     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1617.491        E(kin)=848.934       temperature=1058.744   |
 | Etotal =768.557    grad(E)=60.446     E(BOND)=233.221    E(ANGL)=369.567    |
 | E(IMPR)=87.764     E(VDW )=21.309     E(CDIH)=39.073     E(NOE )=17.623     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1590.346        E(kin)=779.096       temperature=971.646    |
 | Etotal =811.249    grad(E)=61.565     E(BOND)=244.780    E(ANGL)=386.912    |
 | E(IMPR)=103.161    E(VDW )=20.557     E(CDIH)=30.874     E(NOE )=24.965     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1580.185        E(kin)=824.853       temperature=1028.712   |
 | Etotal =755.332    grad(E)=60.769     E(BOND)=239.119    E(ANGL)=365.547    |
 | E(IMPR)=86.251     E(VDW )=19.736     E(CDIH)=26.281     E(NOE )=18.397     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1598.163        E(kin)=822.705       temperature=1026.032   |
 | Etotal =775.458    grad(E)=60.970     E(BOND)=250.896    E(ANGL)=351.844    |
 | E(IMPR)=85.697     E(VDW )=19.140     E(CDIH)=38.475     E(NOE )=29.404     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1614.191        E(kin)=804.755       temperature=1003.646   |
 | Etotal =809.436    grad(E)=63.435     E(BOND)=235.045    E(ANGL)=388.114    |
 | E(IMPR)=90.095     E(VDW )=20.696     E(CDIH)=54.317     E(NOE )=21.169     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1595.125        E(kin)=785.054       temperature=979.076    |
 | Etotal =810.071    grad(E)=65.197     E(BOND)=260.739    E(ANGL)=371.852    |
 | E(IMPR)=86.993     E(VDW )=21.025     E(CDIH)=45.574     E(NOE )=23.889     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1590.273        E(kin)=766.446       temperature=955.869    |
 | Etotal =823.827    grad(E)=64.619     E(BOND)=262.522    E(ANGL)=387.927    |
 | E(IMPR)=89.773     E(VDW )=19.682     E(CDIH)=42.536     E(NOE )=21.387     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1560.318        E(kin)=771.272       temperature=961.888    |
 | Etotal =789.046    grad(E)=63.737     E(BOND)=241.573    E(ANGL)=391.390    |
 | E(IMPR)=81.894     E(VDW )=21.599     E(CDIH)=29.436     E(NOE )=23.154     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1577.510        E(kin)=801.682       temperature=999.813    |
 | Etotal =775.828    grad(E)=63.398     E(BOND)=233.116    E(ANGL)=371.775    |
 | E(IMPR)=83.519     E(VDW )=21.802     E(CDIH)=33.311     E(NOE )=32.305     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1602.494        E(kin)=777.645       temperature=969.836    |
 | Etotal =824.848    grad(E)=62.357     E(BOND)=244.857    E(ANGL)=387.560    |
 | E(IMPR)=105.001    E(VDW )=21.667     E(CDIH)=29.906     E(NOE )=35.858     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1593.253        E(kin)=787.250       temperature=981.815    |
 | Etotal =806.004    grad(E)=64.168     E(BOND)=233.825    E(ANGL)=377.607    |
 | E(IMPR)=101.615    E(VDW )=24.830     E(CDIH)=42.284     E(NOE )=25.842     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1584.629        E(kin)=827.739       temperature=1032.310   |
 | Etotal =756.891    grad(E)=61.893     E(BOND)=238.160    E(ANGL)=347.929    |
 | E(IMPR)=73.593     E(VDW )=24.491     E(CDIH)=49.221     E(NOE )=23.497     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1593.354        E(kin)=782.672       temperature=976.105    |
 | Etotal =810.682    grad(E)=63.134     E(BOND)=259.454    E(ANGL)=360.943    |
 | E(IMPR)=96.611     E(VDW )=25.632     E(CDIH)=48.330     E(NOE )=19.713     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1592.418        E(kin)=845.129       temperature=1053.998   |
 | Etotal =747.290    grad(E)=59.495     E(BOND)=213.173    E(ANGL)=362.336    |
 | E(IMPR)=82.025     E(VDW )=24.388     E(CDIH)=48.484     E(NOE )=16.883     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1623.534        E(kin)=800.108       temperature=997.850    |
 | Etotal =823.427    grad(E)=64.708     E(BOND)=283.323    E(ANGL)=379.962    |
 | E(IMPR)=65.556     E(VDW )=23.864     E(CDIH)=51.220     E(NOE )=19.502     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1620.960        E(kin)=804.799       temperature=1003.701   |
 | Etotal =816.161    grad(E)=64.416     E(BOND)=228.527    E(ANGL)=410.083    |
 | E(IMPR)=80.491     E(VDW )=24.255     E(CDIH)=46.589     E(NOE )=26.217     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1620.047        E(kin)=828.728       temperature=1033.544   |
 | Etotal =791.319    grad(E)=64.122     E(BOND)=275.659    E(ANGL)=338.832    |
 | E(IMPR)=71.804     E(VDW )=23.229     E(CDIH)=53.717     E(NOE )=28.077     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1597.399        E(kin)=770.258       temperature=960.623    |
 | Etotal =827.142    grad(E)=62.694     E(BOND)=243.316    E(ANGL)=391.606    |
 | E(IMPR)=85.168     E(VDW )=25.470     E(CDIH)=48.111     E(NOE )=33.470     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1649.939        E(kin)=799.629       temperature=997.253    |
 | Etotal =850.310    grad(E)=67.525     E(BOND)=250.676    E(ANGL)=414.846    |
 | E(IMPR)=87.563     E(VDW )=25.393     E(CDIH)=47.240     E(NOE )=24.592     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1617.632        E(kin)=761.217       temperature=949.348    |
 | Etotal =856.415    grad(E)=65.278     E(BOND)=256.143    E(ANGL)=431.515    |
 | E(IMPR)=73.655     E(VDW )=26.574     E(CDIH)=54.647     E(NOE )=13.880     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1617.555        E(kin)=810.247       temperature=1010.495   |
 | Etotal =807.308    grad(E)=64.329     E(BOND)=246.813    E(ANGL)=387.495    |
 | E(IMPR)=72.870     E(VDW )=24.265     E(CDIH)=45.506     E(NOE )=30.359     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1594.466        E(kin)=815.825       temperature=1017.452   |
 | Etotal =778.640    grad(E)=63.563     E(BOND)=248.946    E(ANGL)=350.995    |
 | E(IMPR)=78.210     E(VDW )=23.271     E(CDIH)=46.580     E(NOE )=30.639     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1616.160        E(kin)=783.387       temperature=976.996    |
 | Etotal =832.774    grad(E)=65.077     E(BOND)=281.683    E(ANGL)=361.904    |
 | E(IMPR)=71.316     E(VDW )=23.714     E(CDIH)=62.965     E(NOE )=31.192     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1593.495        E(kin)=794.000       temperature=990.232    |
 | Etotal =799.495    grad(E)=62.913     E(BOND)=241.987    E(ANGL)=389.137    |
 | E(IMPR)=77.177     E(VDW )=22.875     E(CDIH)=45.945     E(NOE )=22.375     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1587.457        E(kin)=757.504       temperature=944.718    |
 | Etotal =829.953    grad(E)=64.847     E(BOND)=253.832    E(ANGL)=389.427    |
 | E(IMPR)=89.216     E(VDW )=22.033     E(CDIH)=41.776     E(NOE )=33.668     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1578.380        E(kin)=806.656       temperature=1006.017   |
 | Etotal =771.724    grad(E)=66.000     E(BOND)=268.125    E(ANGL)=377.645    |
 | E(IMPR)=55.732     E(VDW )=22.581     E(CDIH)=32.237     E(NOE )=15.404     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1584.136        E(kin)=822.422       temperature=1025.680   |
 | Etotal =761.714    grad(E)=61.609     E(BOND)=255.160    E(ANGL)=360.029    |
 | E(IMPR)=69.906     E(VDW )=22.245     E(CDIH)=27.828     E(NOE )=26.547     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1576.183        E(kin)=770.100       temperature=960.426    |
 | Etotal =806.083    grad(E)=65.272     E(BOND)=261.583    E(ANGL)=384.527    |
 | E(IMPR)=88.728     E(VDW )=22.074     E(CDIH)=24.777     E(NOE )=24.394     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1579.864        E(kin)=804.694       temperature=1003.570   |
 | Etotal =775.170    grad(E)=62.495     E(BOND)=261.450    E(ANGL)=346.085    |
 | E(IMPR)=85.169     E(VDW )=21.409     E(CDIH)=29.570     E(NOE )=31.486     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1565.331        E(kin)=836.414       temperature=1043.129   |
 | Etotal =728.917    grad(E)=58.484     E(BOND)=210.379    E(ANGL)=362.322    |
 | E(IMPR)=62.489     E(VDW )=23.062     E(CDIH)=34.401     E(NOE )=36.264     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1620.757        E(kin)=831.381       temperature=1036.852   |
 | Etotal =789.376    grad(E)=62.261     E(BOND)=229.739    E(ANGL)=407.049    |
 | E(IMPR)=65.580     E(VDW )=24.694     E(CDIH)=33.738     E(NOE )=28.575     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1613.112        E(kin)=768.340       temperature=958.231    |
 | Etotal =844.772    grad(E)=65.431     E(BOND)=276.489    E(ANGL)=401.215    |
 | E(IMPR)=81.276     E(VDW )=25.614     E(CDIH)=31.603     E(NOE )=28.574     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1572.015        E(kin)=792.778       temperature=988.709    |
 | Etotal =779.237    grad(E)=62.327     E(BOND)=249.881    E(ANGL)=366.657    |
 | E(IMPR)=81.956     E(VDW )=24.863     E(CDIH)=28.967     E(NOE )=26.912     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1558.500        E(kin)=790.341       temperature=985.669    |
 | Etotal =768.159    grad(E)=62.671     E(BOND)=243.859    E(ANGL)=376.768    |
 | E(IMPR)=74.762     E(VDW )=25.207     E(CDIH)=31.725     E(NOE )=15.837     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1565.833        E(kin)=800.649       temperature=998.525    |
 | Etotal =765.184    grad(E)=64.099     E(BOND)=267.309    E(ANGL)=324.147    |
 | E(IMPR)=93.919     E(VDW )=27.601     E(CDIH)=31.204     E(NOE )=21.004     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1566.179        E(kin)=797.689       temperature=994.834    |
 | Etotal =768.490    grad(E)=63.678     E(BOND)=226.235    E(ANGL)=359.840    |
 | E(IMPR)=111.416    E(VDW )=28.843     E(CDIH)=24.757     E(NOE )=17.398     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1582.874        E(kin)=758.238       temperature=945.633    |
 | Etotal =824.636    grad(E)=64.087     E(BOND)=287.241    E(ANGL)=366.486    |
 | E(IMPR)=82.933     E(VDW )=27.762     E(CDIH)=31.107     E(NOE )=29.107     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1588.717        E(kin)=781.827       temperature=975.052    |
 | Etotal =806.890    grad(E)=63.632     E(BOND)=263.458    E(ANGL)=375.455    |
 | E(IMPR)=83.038     E(VDW )=27.673     E(CDIH)=31.005     E(NOE )=26.262     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1603.636        E(kin)=838.881       temperature=1046.206   |
 | Etotal =764.754    grad(E)=62.456     E(BOND)=239.796    E(ANGL)=341.463    |
 | E(IMPR)=86.082     E(VDW )=26.962     E(CDIH)=46.610     E(NOE )=23.842     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1598.431        E(kin)=795.679       temperature=992.327    |
 | Etotal =802.752    grad(E)=62.434     E(BOND)=269.073    E(ANGL)=340.702    |
 | E(IMPR)=99.854     E(VDW )=26.004     E(CDIH)=38.614     E(NOE )=28.506     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1582.354        E(kin)=813.603       temperature=1014.680   |
 | Etotal =768.752    grad(E)=63.225     E(BOND)=258.967    E(ANGL)=354.966    |
 | E(IMPR)=68.432     E(VDW )=24.180     E(CDIH)=36.492     E(NOE )=25.715     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1615.135        E(kin)=817.729       temperature=1019.827   |
 | Etotal =797.406    grad(E)=64.629     E(BOND)=254.508    E(ANGL)=374.753    |
 | E(IMPR)=98.958     E(VDW )=22.449     E(CDIH)=34.014     E(NOE )=12.724     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1615.196        E(kin)=768.774       temperature=958.773    |
 | Etotal =846.422    grad(E)=66.525     E(BOND)=304.055    E(ANGL)=370.007    |
 | E(IMPR)=88.674     E(VDW )=22.993     E(CDIH)=44.010     E(NOE )=16.681     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1591.575        E(kin)=831.036       temperature=1036.422   |
 | Etotal =760.539    grad(E)=60.081     E(BOND)=246.309    E(ANGL)=346.308    |
 | E(IMPR)=74.769     E(VDW )=22.426     E(CDIH)=56.124     E(NOE )=14.603     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1604.898        E(kin)=785.281       temperature=979.358    |
 | Etotal =819.618    grad(E)=64.069     E(BOND)=271.643    E(ANGL)=386.222    |
 | E(IMPR)=74.984     E(VDW )=20.389     E(CDIH)=55.288     E(NOE )=11.091     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1620.017        E(kin)=772.000       temperature=962.795    |
 | Etotal =848.018    grad(E)=66.907     E(BOND)=260.539    E(ANGL)=403.588    |
 | E(IMPR)=94.076     E(VDW )=18.561     E(CDIH)=53.631     E(NOE )=17.622     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1619.237        E(kin)=850.434       temperature=1060.614   |
 | Etotal =768.803    grad(E)=64.132     E(BOND)=257.056    E(ANGL)=334.714    |
 | E(IMPR)=87.867     E(VDW )=17.585     E(CDIH)=51.154     E(NOE )=20.427     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1678.097        E(kin)=798.284       temperature=995.575    |
 | Etotal =879.814    grad(E)=66.977     E(BOND)=256.455    E(ANGL)=415.985    |
 | E(IMPR)=100.789    E(VDW )=18.280     E(CDIH)=68.142     E(NOE )=20.162     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1681.384        E(kin)=828.991       temperature=1033.872   |
 | Etotal =852.392    grad(E)=68.116     E(BOND)=267.393    E(ANGL)=377.711    |
 | E(IMPR)=96.434     E(VDW )=18.679     E(CDIH)=63.673     E(NOE )=28.502     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1622.487        E(kin)=833.156       temperature=1039.066   |
 | Etotal =789.331    grad(E)=62.796     E(BOND)=234.749    E(ANGL)=373.740    |
 | E(IMPR)=88.000     E(VDW )=18.160     E(CDIH)=56.633     E(NOE )=18.048     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1630.451        E(kin)=814.078       temperature=1015.273   |
 | Etotal =816.373    grad(E)=62.665     E(BOND)=259.586    E(ANGL)=356.170    |
 | E(IMPR)=83.522     E(VDW )=16.673     E(CDIH)=62.011     E(NOE )=38.411     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1607.015        E(kin)=785.503       temperature=979.636    |
 | Etotal =821.512    grad(E)=66.245     E(BOND)=255.251    E(ANGL)=399.948    |
 | E(IMPR)=86.809     E(VDW )=16.339     E(CDIH)=46.586     E(NOE )=16.579     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1598.075        E(kin)=822.423       temperature=1025.680   |
 | Etotal =775.652    grad(E)=65.727     E(BOND)=265.543    E(ANGL)=342.867    |
 | E(IMPR)=87.381     E(VDW )=17.811     E(CDIH)=45.299     E(NOE )=16.752     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1601.245        E(kin)=769.699       temperature=959.926    |
 | Etotal =831.546    grad(E)=68.957     E(BOND)=298.461    E(ANGL)=354.818    |
 | E(IMPR)=87.476     E(VDW )=19.539     E(CDIH)=52.953     E(NOE )=18.298     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1629.226        E(kin)=768.335       temperature=958.225    |
 | Etotal =860.891    grad(E)=69.390     E(BOND)=265.362    E(ANGL)=404.542    |
 | E(IMPR)=101.371    E(VDW )=20.245     E(CDIH)=49.811     E(NOE )=19.558     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1612.543        E(kin)=795.012       temperature=991.494    |
 | Etotal =817.531    grad(E)=64.544     E(BOND)=263.602    E(ANGL)=388.491    |
 | E(IMPR)=74.289     E(VDW )=22.167     E(CDIH)=42.703     E(NOE )=26.280     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1596.561        E(kin)=782.694       temperature=976.133    |
 | Etotal =813.866    grad(E)=68.740     E(BOND)=293.589    E(ANGL)=361.433    |
 | E(IMPR)=83.743     E(VDW )=21.807     E(CDIH)=32.384     E(NOE )=20.910     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1609.062        E(kin)=785.891       temperature=980.119    |
 | Etotal =823.172    grad(E)=67.707     E(BOND)=258.425    E(ANGL)=404.263    |
 | E(IMPR)=83.245     E(VDW )=23.713     E(CDIH)=32.649     E(NOE )=20.877     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1652.771        E(kin)=822.650       temperature=1025.964   |
 | Etotal =830.121    grad(E)=64.635     E(BOND)=248.769    E(ANGL)=431.725    |
 | E(IMPR)=63.550     E(VDW )=26.153     E(CDIH)=43.433     E(NOE )=16.491     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1637.957        E(kin)=820.423       temperature=1023.186   |
 | Etotal =817.534    grad(E)=63.270     E(BOND)=243.131    E(ANGL)=389.560    |
 | E(IMPR)=80.968     E(VDW )=26.106     E(CDIH)=42.558     E(NOE )=35.212     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1642.659        E(kin)=824.812       temperature=1028.660   |
 | Etotal =817.847    grad(E)=66.852     E(BOND)=274.439    E(ANGL)=377.915    |
 | E(IMPR)=81.923     E(VDW )=24.686     E(CDIH)=38.195     E(NOE )=20.689     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1616.880        E(kin)=787.666       temperature=982.333    |
 | Etotal =829.215    grad(E)=66.493     E(BOND)=228.623    E(ANGL)=425.374    |
 | E(IMPR)=96.702     E(VDW )=26.009     E(CDIH)=37.368     E(NOE )=15.139     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1631.507        E(kin)=811.655       temperature=1012.251   |
 | Etotal =819.852    grad(E)=65.844     E(BOND)=237.598    E(ANGL)=408.918    |
 | E(IMPR)=97.436     E(VDW )=23.874     E(CDIH)=35.512     E(NOE )=16.513     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1622.743        E(kin)=779.306       temperature=971.907    |
 | Etotal =843.437    grad(E)=68.832     E(BOND)=302.935    E(ANGL)=385.702    |
 | E(IMPR)=79.303     E(VDW )=25.131     E(CDIH)=35.285     E(NOE )=15.082     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1579.184        E(kin)=812.626       temperature=1013.463   |
 | Etotal =766.558    grad(E)=64.784     E(BOND)=223.593    E(ANGL)=398.107    |
 | E(IMPR)=56.304     E(VDW )=21.935     E(CDIH)=38.262     E(NOE )=28.357     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1581.525        E(kin)=810.163       temperature=1010.390   |
 | Etotal =771.363    grad(E)=63.955     E(BOND)=253.356    E(ANGL)=345.179    |
 | E(IMPR)=97.238     E(VDW )=19.477     E(CDIH)=43.712     E(NOE )=12.401     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1580.061        E(kin)=767.084       temperature=956.665    |
 | Etotal =812.977    grad(E)=65.542     E(BOND)=289.186    E(ANGL)=350.393    |
 | E(IMPR)=90.022     E(VDW )=18.353     E(CDIH)=40.519     E(NOE )=24.503     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1663.274        E(kin)=837.029       temperature=1043.897   |
 | Etotal =826.245    grad(E)=63.957     E(BOND)=253.851    E(ANGL)=384.084    |
 | E(IMPR)=98.665     E(VDW )=18.948     E(CDIH)=37.868     E(NOE )=32.827     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1613.673        E(kin)=793.097       temperature=989.107    |
 | Etotal =820.576    grad(E)=63.295     E(BOND)=266.575    E(ANGL)=382.638    |
 | E(IMPR)=98.249     E(VDW )=17.646     E(CDIH)=40.087     E(NOE )=15.381     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1628.139        E(kin)=841.858       temperature=1049.919   |
 | Etotal =786.281    grad(E)=63.760     E(BOND)=249.616    E(ANGL)=400.904    |
 | E(IMPR)=65.057     E(VDW )=17.502     E(CDIH)=44.953     E(NOE )=8.250      |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1574.130        E(kin)=764.899       temperature=953.939    |
 | Etotal =809.231    grad(E)=68.588     E(BOND)=246.038    E(ANGL)=405.357    |
 | E(IMPR)=81.760     E(VDW )=16.331     E(CDIH)=45.649     E(NOE )=14.095     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1599.655        E(kin)=793.177       temperature=989.206    |
 | Etotal =806.478    grad(E)=63.699     E(BOND)=254.503    E(ANGL)=397.525    |
 | E(IMPR)=72.568     E(VDW )=16.650     E(CDIH)=54.489     E(NOE )=10.743     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1636.478        E(kin)=776.838       temperature=968.830    |
 | Etotal =859.640    grad(E)=67.777     E(BOND)=289.870    E(ANGL)=389.296    |
 | E(IMPR)=88.336     E(VDW )=18.208     E(CDIH)=52.603     E(NOE )=21.326     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1648.782        E(kin)=817.434       temperature=1019.459   |
 | Etotal =831.347    grad(E)=64.444     E(BOND)=286.835    E(ANGL)=361.339    |
 | E(IMPR)=102.214    E(VDW )=18.318     E(CDIH)=50.135     E(NOE )=12.507     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1650.124        E(kin)=802.299       temperature=1000.583   |
 | Etotal =847.825    grad(E)=67.498     E(BOND)=295.152    E(ANGL)=397.205    |
 | E(IMPR)=70.390     E(VDW )=18.317     E(CDIH)=53.311     E(NOE )=13.450     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1633.162        E(kin)=794.975       temperature=991.448    |
 | Etotal =838.187    grad(E)=68.078     E(BOND)=265.414    E(ANGL)=408.110    |
 | E(IMPR)=61.330     E(VDW )=20.884     E(CDIH)=66.160     E(NOE )=16.290     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1641.052        E(kin)=794.073       temperature=990.324    |
 | Etotal =846.979    grad(E)=67.542     E(BOND)=303.536    E(ANGL)=361.430    |
 | E(IMPR)=82.311     E(VDW )=22.920     E(CDIH)=59.293     E(NOE )=17.490     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1636.109        E(kin)=765.598       temperature=954.811    |
 | Etotal =870.511    grad(E)=67.853     E(BOND)=274.857    E(ANGL)=429.905    |
 | E(IMPR)=77.389     E(VDW )=22.092     E(CDIH)=49.465     E(NOE )=16.803     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1631.430        E(kin)=811.079       temperature=1011.532   |
 | Etotal =820.352    grad(E)=63.372     E(BOND)=278.035    E(ANGL)=387.990    |
 | E(IMPR)=70.071     E(VDW )=19.947     E(CDIH)=42.285     E(NOE )=22.023     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1613.325        E(kin)=813.299       temperature=1014.302   |
 | Etotal =800.026    grad(E)=66.552     E(BOND)=271.741    E(ANGL)=366.241    |
 | E(IMPR)=80.678     E(VDW )=18.312     E(CDIH)=43.092     E(NOE )=19.962     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1634.765        E(kin)=822.031       temperature=1025.192   |
 | Etotal =812.734    grad(E)=65.533     E(BOND)=269.355    E(ANGL)=364.221    |
 | E(IMPR)=93.943     E(VDW )=18.453     E(CDIH)=39.297     E(NOE )=27.466     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1624.879        E(kin)=788.815       temperature=983.766    |
 | Etotal =836.064    grad(E)=64.333     E(BOND)=272.635    E(ANGL)=394.146    |
 | E(IMPR)=97.537     E(VDW )=19.107     E(CDIH)=34.836     E(NOE )=17.803     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1617.644        E(kin)=840.162       temperature=1047.803   |
 | Etotal =777.483    grad(E)=62.665     E(BOND)=256.667    E(ANGL)=359.540    |
 | E(IMPR)=81.981     E(VDW )=18.261     E(CDIH)=49.466     E(NOE )=11.567     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1646.156        E(kin)=788.346       temperature=983.182    |
 | Etotal =857.810    grad(E)=66.609     E(BOND)=287.990    E(ANGL)=376.955    |
 | E(IMPR)=96.350     E(VDW )=18.199     E(CDIH)=52.001     E(NOE )=26.315     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1605.479        E(kin)=817.258       temperature=1019.239   |
 | Etotal =788.221    grad(E)=65.498     E(BOND)=278.905    E(ANGL)=355.855    |
 | E(IMPR)=76.483     E(VDW )=17.092     E(CDIH)=35.558     E(NOE )=24.329     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1565.288        E(kin)=798.020       temperature=995.247    |
 | Etotal =767.267    grad(E)=65.316     E(BOND)=287.564    E(ANGL)=340.279    |
 | E(IMPR)=75.064     E(VDW )=17.072     E(CDIH)=35.956     E(NOE )=11.332     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1612.550        E(kin)=807.127       temperature=1006.604   |
 | Etotal =805.424    grad(E)=64.521     E(BOND)=276.541    E(ANGL)=381.704    |
 | E(IMPR)=83.276     E(VDW )=17.888     E(CDIH)=30.753     E(NOE )=15.261     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1617.145        E(kin)=803.207       temperature=1001.715   |
 | Etotal =813.938    grad(E)=67.152     E(BOND)=256.511    E(ANGL)=390.192    |
 | E(IMPR)=95.605     E(VDW )=17.723     E(CDIH)=35.320     E(NOE )=18.588     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1626.802        E(kin)=765.800       temperature=955.063    |
 | Etotal =861.002    grad(E)=68.287     E(BOND)=282.171    E(ANGL)=410.272    |
 | E(IMPR)=95.642     E(VDW )=18.082     E(CDIH)=32.012     E(NOE )=22.822     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1604.607        E(kin)=807.538       temperature=1007.117   |
 | Etotal =797.069    grad(E)=66.640     E(BOND)=270.585    E(ANGL)=372.899    |
 | E(IMPR)=73.657     E(VDW )=18.829     E(CDIH)=37.261     E(NOE )=23.839     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1611.020        E(kin)=833.598       temperature=1039.618   |
 | Etotal =777.422    grad(E)=66.598     E(BOND)=278.799    E(ANGL)=343.654    |
 | E(IMPR)=78.293     E(VDW )=17.852     E(CDIH)=36.079     E(NOE )=22.746     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1588.522        E(kin)=813.499       temperature=1014.551   |
 | Etotal =775.022    grad(E)=64.624     E(BOND)=252.317    E(ANGL)=370.785    |
 | E(IMPR)=85.222     E(VDW )=17.518     E(CDIH)=30.161     E(NOE )=19.019     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1574.932        E(kin)=810.878       temperature=1011.282   |
 | Etotal =764.054    grad(E)=65.739     E(BOND)=242.054    E(ANGL)=371.927    |
 | E(IMPR)=71.213     E(VDW )=16.913     E(CDIH)=28.798     E(NOE )=33.149     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1577.824        E(kin)=841.554       temperature=1049.540   |
 | Etotal =736.270    grad(E)=63.964     E(BOND)=256.443    E(ANGL)=352.759    |
 | E(IMPR)=59.362     E(VDW )=16.089     E(CDIH)=33.631     E(NOE )=17.986     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1605.439        E(kin)=763.411       temperature=952.084    |
 | Etotal =842.028    grad(E)=68.056     E(BOND)=256.628    E(ANGL)=414.630    |
 | E(IMPR)=93.962     E(VDW )=16.072     E(CDIH)=32.489     E(NOE )=28.247     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1587.563        E(kin)=812.259       temperature=1013.005   |
 | Etotal =775.303    grad(E)=67.210     E(BOND)=294.386    E(ANGL)=343.440    |
 | E(IMPR)=78.861     E(VDW )=13.982     E(CDIH)=26.776     E(NOE )=17.858     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1618.590        E(kin)=794.446       temperature=990.790    |
 | Etotal =824.144    grad(E)=68.659     E(BOND)=276.314    E(ANGL)=391.933    |
 | E(IMPR)=87.214     E(VDW )=14.693     E(CDIH)=36.245     E(NOE )=17.746     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1582.360        E(kin)=777.888       temperature=970.139    |
 | Etotal =804.472    grad(E)=66.731     E(BOND)=271.588    E(ANGL)=384.641    |
 | E(IMPR)=85.933     E(VDW )=14.109     E(CDIH)=29.901     E(NOE )=18.301     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1583.591        E(kin)=767.060       temperature=956.635    |
 | Etotal =816.531    grad(E)=67.226     E(BOND)=292.760    E(ANGL)=379.292    |
 | E(IMPR)=86.908     E(VDW )=15.528     E(CDIH)=26.597     E(NOE )=15.446     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1615.721        E(kin)=800.684       temperature=998.569    |
 | Etotal =815.037    grad(E)=68.025     E(BOND)=259.906    E(ANGL)=395.022    |
 | E(IMPR)=77.921     E(VDW )=17.467     E(CDIH)=39.326     E(NOE )=25.394     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1648.141        E(kin)=774.937       temperature=966.458    |
 | Etotal =873.204    grad(E)=66.727     E(BOND)=270.516    E(ANGL)=441.081    |
 | E(IMPR)=89.641     E(VDW )=17.398     E(CDIH)=35.824     E(NOE )=18.743     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1614.972        E(kin)=801.439       temperature=999.511    |
 | Etotal =813.533    grad(E)=67.362     E(BOND)=280.844    E(ANGL)=380.402    |
 | E(IMPR)=77.473     E(VDW )=15.260     E(CDIH)=28.649     E(NOE )=30.905     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1635.826        E(kin)=794.942       temperature=991.408    |
 | Etotal =840.884    grad(E)=69.304     E(BOND)=293.145    E(ANGL)=398.591    |
 | E(IMPR)=80.951     E(VDW )=14.309     E(CDIH)=23.408     E(NOE )=30.479     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1608.191        E(kin)=794.623       temperature=991.010    |
 | Etotal =813.568    grad(E)=68.986     E(BOND)=307.539    E(ANGL)=357.279    |
 | E(IMPR)=72.547     E(VDW )=14.739     E(CDIH)=36.948     E(NOE )=24.517     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1610.401        E(kin)=797.635       temperature=994.766    |
 | Etotal =812.766    grad(E)=66.931     E(BOND)=269.891    E(ANGL)=400.921    |
 | E(IMPR)=72.960     E(VDW )=13.918     E(CDIH)=37.228     E(NOE )=17.847     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1616.863        E(kin)=843.795       temperature=1052.334   |
 | Etotal =773.069    grad(E)=65.678     E(BOND)=265.161    E(ANGL)=368.628    |
 | E(IMPR)=64.263     E(VDW )=14.145     E(CDIH)=42.074     E(NOE )=18.797     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1618.954        E(kin)=820.230       temperature=1022.945   |
 | Etotal =798.724    grad(E)=66.137     E(BOND)=271.414    E(ANGL)=385.484    |
 | E(IMPR)=61.046     E(VDW )=14.362     E(CDIH)=44.907     E(NOE )=21.511     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1617.484        E(kin)=838.030       temperature=1045.144   |
 | Etotal =779.454    grad(E)=66.869     E(BOND)=275.903    E(ANGL)=336.324    |
 | E(IMPR)=87.886     E(VDW )=14.559     E(CDIH)=44.132     E(NOE )=20.650     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1622.871        E(kin)=824.284       temperature=1028.001   |
 | Etotal =798.587    grad(E)=65.598     E(BOND)=290.372    E(ANGL)=347.992    |
 | E(IMPR)=73.375     E(VDW )=16.006     E(CDIH)=35.911     E(NOE )=34.931     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1633.786        E(kin)=820.633       temperature=1023.448   |
 | Etotal =813.153    grad(E)=68.987     E(BOND)=287.622    E(ANGL)=356.632    |
 | E(IMPR)=89.653     E(VDW )=16.094     E(CDIH)=30.493     E(NOE )=32.658     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1628.440        E(kin)=808.802       temperature=1008.693   |
 | Etotal =819.638    grad(E)=69.448     E(BOND)=262.142    E(ANGL)=406.285    |
 | E(IMPR)=79.983     E(VDW )=15.868     E(CDIH)=40.703     E(NOE )=14.657     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1601.065        E(kin)=825.141       temperature=1029.070   |
 | Etotal =775.924    grad(E)=67.094     E(BOND)=251.688    E(ANGL)=381.886    |
 | E(IMPR)=64.332     E(VDW )=16.820     E(CDIH)=48.516     E(NOE )=12.682     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1647.609        E(kin)=816.071       temperature=1017.759   |
 | Etotal =831.538    grad(E)=70.857     E(BOND)=314.173    E(ANGL)=352.634    |
 | E(IMPR)=75.910     E(VDW )=17.927     E(CDIH)=55.919     E(NOE )=14.974     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1634.033        E(kin)=795.086       temperature=991.587    |
 | Etotal =838.947    grad(E)=67.596     E(BOND)=298.137    E(ANGL)=379.632    |
 | E(IMPR)=64.915     E(VDW )=17.659     E(CDIH)=55.692     E(NOE )=22.912     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1624.117        E(kin)=810.639       temperature=1010.985   |
 | Etotal =813.478    grad(E)=70.659     E(BOND)=281.972    E(ANGL)=386.637    |
 | E(IMPR)=70.497     E(VDW )=18.968     E(CDIH)=43.095     E(NOE )=12.308     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1585.109        E(kin)=786.664       temperature=981.083    |
 | Etotal =798.445    grad(E)=66.272     E(BOND)=256.188    E(ANGL)=405.080    |
 | E(IMPR)=71.238     E(VDW )=19.749     E(CDIH)=34.922     E(NOE )=11.270     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1594.661        E(kin)=796.897       temperature=993.846    |
 | Etotal =797.764    grad(E)=66.874     E(BOND)=273.818    E(ANGL)=371.940    |
 | E(IMPR)=71.721     E(VDW )=20.219     E(CDIH)=42.615     E(NOE )=17.452     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1612.897        E(kin)=771.863       temperature=962.625    |
 | Etotal =841.035    grad(E)=67.167     E(BOND)=297.883    E(ANGL)=384.339    |
 | E(IMPR)=80.342     E(VDW )=23.334     E(CDIH)=33.275     E(NOE )=21.862     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1633.203        E(kin)=796.953       temperature=993.915    |
 | Etotal =836.250    grad(E)=66.443     E(BOND)=251.032    E(ANGL)=404.761    |
 | E(IMPR)=89.155     E(VDW )=26.448     E(CDIH)=31.927     E(NOE )=32.927     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1662.750        E(kin)=808.106       temperature=1007.826   |
 | Etotal =854.644    grad(E)=68.545     E(BOND)=252.023    E(ANGL)=421.426    |
 | E(IMPR)=89.674     E(VDW )=27.899     E(CDIH)=38.028     E(NOE )=25.593     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1637.290        E(kin)=793.650       temperature=989.796    |
 | Etotal =843.640    grad(E)=67.742     E(BOND)=292.384    E(ANGL)=377.619    |
 | E(IMPR)=85.739     E(VDW )=25.416     E(CDIH)=40.693     E(NOE )=21.790     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1623.230        E(kin)=779.691       temperature=972.388    |
 | Etotal =843.538    grad(E)=68.330     E(BOND)=290.350    E(ANGL)=371.970    |
 | E(IMPR)=87.842     E(VDW )=25.034     E(CDIH)=39.277     E(NOE )=29.066     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1631.511        E(kin)=806.791       temperature=1006.186   |
 | Etotal =824.719    grad(E)=67.705     E(BOND)=289.334    E(ANGL)=380.653    |
 | E(IMPR)=77.515     E(VDW )=25.300     E(CDIH)=37.068     E(NOE )=14.850     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1615.183        E(kin)=788.941       temperature=983.924    |
 | Etotal =826.242    grad(E)=70.435     E(BOND)=306.929    E(ANGL)=364.840    |
 | E(IMPR)=95.044     E(VDW )=22.767     E(CDIH)=26.953     E(NOE )=9.708      |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1591.691        E(kin)=795.092       temperature=991.595    |
 | Etotal =796.599    grad(E)=66.775     E(BOND)=259.620    E(ANGL)=371.546    |
 | E(IMPR)=94.433     E(VDW )=22.470     E(CDIH)=27.947     E(NOE )=20.582     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1608.823        E(kin)=822.648       temperature=1025.961   |
 | Etotal =786.175    grad(E)=68.556     E(BOND)=274.394    E(ANGL)=379.685    |
 | E(IMPR)=63.444     E(VDW )=22.130     E(CDIH)=34.525     E(NOE )=11.997     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1608.955        E(kin)=820.890       temperature=1023.768   |
 | Etotal =788.065    grad(E)=68.010     E(BOND)=276.051    E(ANGL)=346.224    |
 | E(IMPR)=85.043     E(VDW )=21.834     E(CDIH)=37.555     E(NOE )=21.358     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1609.256        E(kin)=817.334       temperature=1019.334   |
 | Etotal =791.922    grad(E)=66.066     E(BOND)=264.882    E(ANGL)=376.190    |
 | E(IMPR)=82.761     E(VDW )=22.073     E(CDIH)=33.134     E(NOE )=12.882     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1608.785        E(kin)=808.492       temperature=1008.307   |
 | Etotal =800.292    grad(E)=66.851     E(BOND)=254.390    E(ANGL)=412.948    |
 | E(IMPR)=73.020     E(VDW )=22.414     E(CDIH)=28.268     E(NOE )=9.252      |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1620.993        E(kin)=857.333       temperature=1069.219   |
 | Etotal =763.659    grad(E)=67.704     E(BOND)=260.412    E(ANGL)=354.639    |
 | E(IMPR)=81.875     E(VDW )=21.425     E(CDIH)=32.272     E(NOE )=13.037     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1618.802        E(kin)=791.656       temperature=987.309    |
 | Etotal =827.147    grad(E)=71.026     E(BOND)=308.918    E(ANGL)=362.656    |
 | E(IMPR)=76.337     E(VDW )=20.331     E(CDIH)=39.274     E(NOE )=19.631     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1582.474        E(kin)=818.976       temperature=1021.382   |
 | Etotal =763.497    grad(E)=68.499     E(BOND)=269.345    E(ANGL)=355.375    |
 | E(IMPR)=78.172     E(VDW )=20.791     E(CDIH)=29.991     E(NOE )=9.823      |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1579.388        E(kin)=812.500       temperature=1013.305   |
 | Etotal =766.888    grad(E)=65.135     E(BOND)=254.172    E(ANGL)=367.120    |
 | E(IMPR)=75.176     E(VDW )=21.039     E(CDIH)=31.266     E(NOE )=18.115     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1580.310        E(kin)=750.458       temperature=935.930    |
 | Etotal =829.852    grad(E)=70.429     E(BOND)=307.457    E(ANGL)=382.235    |
 | E(IMPR)=65.890     E(VDW )=24.424     E(CDIH)=37.325     E(NOE )=12.522     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1601.675        E(kin)=788.201       temperature=983.001    |
 | Etotal =813.475    grad(E)=67.508     E(BOND)=268.156    E(ANGL)=398.457    |
 | E(IMPR)=74.796     E(VDW )=27.182     E(CDIH)=34.729     E(NOE )=10.154     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1620.042        E(kin)=815.372       temperature=1016.886   |
 | Etotal =804.670    grad(E)=64.937     E(BOND)=285.786    E(ANGL)=355.991    |
 | E(IMPR)=81.107     E(VDW )=26.738     E(CDIH)=37.302     E(NOE )=17.745     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1616.429        E(kin)=789.227       temperature=984.281    |
 | Etotal =827.201    grad(E)=67.688     E(BOND)=275.959    E(ANGL)=378.249    |
 | E(IMPR)=82.235     E(VDW )=23.066     E(CDIH)=41.605     E(NOE )=26.088     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1614.756        E(kin)=749.428       temperature=934.645    |
 | Etotal =865.329    grad(E)=70.339     E(BOND)=306.304    E(ANGL)=413.844    |
 | E(IMPR)=63.607     E(VDW )=23.866     E(CDIH)=44.923     E(NOE )=12.785     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1623.741        E(kin)=835.158       temperature=1041.563   |
 | Etotal =788.583    grad(E)=68.217     E(BOND)=286.567    E(ANGL)=355.492    |
 | E(IMPR)=60.389     E(VDW )=23.942     E(CDIH)=43.316     E(NOE )=18.877     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1641.339        E(kin)=787.733       temperature=982.417    |
 | Etotal =853.606    grad(E)=67.475     E(BOND)=264.414    E(ANGL)=430.386    |
 | E(IMPR)=72.375     E(VDW )=27.305     E(CDIH)=35.911     E(NOE )=23.215     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1628.110        E(kin)=787.516       temperature=982.147    |
 | Etotal =840.594    grad(E)=68.815     E(BOND)=283.463    E(ANGL)=377.552    |
 | E(IMPR)=105.383    E(VDW )=25.178     E(CDIH)=35.454     E(NOE )=13.563     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1636.164        E(kin)=762.040       temperature=950.374    |
 | Etotal =874.124    grad(E)=70.643     E(BOND)=289.007    E(ANGL)=416.988    |
 | E(IMPR)=82.764     E(VDW )=24.019     E(CDIH)=39.632     E(NOE )=21.715     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1606.574        E(kin)=812.378       temperature=1013.153   |
 | Etotal =794.196    grad(E)=65.121     E(BOND)=250.703    E(ANGL)=377.643    |
 | E(IMPR)=91.699     E(VDW )=22.240     E(CDIH)=32.335     E(NOE )=19.576     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1595.003        E(kin)=762.139       temperature=950.498    |
 | Etotal =832.864    grad(E)=67.645     E(BOND)=268.475    E(ANGL)=396.613    |
 | E(IMPR)=96.105     E(VDW )=19.346     E(CDIH)=24.491     E(NOE )=27.834     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1602.200        E(kin)=764.298       temperature=953.190    |
 | Etotal =837.902    grad(E)=69.952     E(BOND)=289.090    E(ANGL)=404.144    |
 | E(IMPR)=78.994     E(VDW )=18.940     E(CDIH)=30.336     E(NOE )=16.399     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1590.987        E(kin)=794.307       temperature=990.616    |
 | Etotal =796.680    grad(E)=68.606     E(BOND)=258.807    E(ANGL)=403.516    |
 | E(IMPR)=70.989     E(VDW )=17.788     E(CDIH)=24.686     E(NOE )=20.894     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1573.762        E(kin)=761.831       temperature=950.114    |
 | Etotal =811.931    grad(E)=69.550     E(BOND)=281.364    E(ANGL)=391.608    |
 | E(IMPR)=76.452     E(VDW )=16.137     E(CDIH)=28.569     E(NOE )=17.801     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1595.397        E(kin)=846.707       temperature=1055.966   |
 | Etotal =748.690    grad(E)=64.677     E(BOND)=276.150    E(ANGL)=335.556    |
 | E(IMPR)=77.809     E(VDW )=15.194     E(CDIH)=23.168     E(NOE )=20.813     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1580.417        E(kin)=817.035       temperature=1018.961   |
 | Etotal =763.382    grad(E)=62.207     E(BOND)=273.193    E(ANGL)=364.056    |
 | E(IMPR)=68.965     E(VDW )=15.361     E(CDIH)=30.407     E(NOE )=11.400     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1591.213        E(kin)=821.387       temperature=1024.389   |
 | Etotal =769.826    grad(E)=64.569     E(BOND)=260.066    E(ANGL)=367.721    |
 | E(IMPR)=81.405     E(VDW )=16.406     E(CDIH)=23.932     E(NOE )=20.296     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1598.726        E(kin)=804.820       temperature=1003.728   |
 | Etotal =793.906    grad(E)=66.125     E(BOND)=287.215    E(ANGL)=364.564    |
 | E(IMPR)=73.658     E(VDW )=14.391     E(CDIH)=23.524     E(NOE )=30.555     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1591.188        E(kin)=774.450       temperature=965.851    |
 | Etotal =816.738    grad(E)=65.704     E(BOND)=285.974    E(ANGL)=397.413    |
 | E(IMPR)=75.640     E(VDW )=15.187     E(CDIH)=20.714     E(NOE )=21.811     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1583.300        E(kin)=784.776       temperature=978.730    |
 | Etotal =798.524    grad(E)=67.444     E(BOND)=270.031    E(ANGL)=370.828    |
 | E(IMPR)=86.056     E(VDW )=15.820     E(CDIH)=21.131     E(NOE )=34.657     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1587.365        E(kin)=804.072       temperature=1002.794   |
 | Etotal =783.293    grad(E)=66.799     E(BOND)=298.752    E(ANGL)=347.654    |
 | E(IMPR)=71.123     E(VDW )=17.029     E(CDIH)=33.112     E(NOE )=15.623     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1595.138        E(kin)=770.680       temperature=961.150    |
 | Etotal =824.458    grad(E)=68.061     E(BOND)=295.322    E(ANGL)=377.320    |
 | E(IMPR)=77.019     E(VDW )=15.618     E(CDIH)=35.891     E(NOE )=23.287     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1570.352        E(kin)=772.008       temperature=962.805    |
 | Etotal =798.344    grad(E)=68.691     E(BOND)=277.760    E(ANGL)=379.569    |
 | E(IMPR)=91.215     E(VDW )=14.815     E(CDIH)=23.441     E(NOE )=11.544     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1570.348        E(kin)=847.124       temperature=1056.486   |
 | Etotal =723.224    grad(E)=66.996     E(BOND)=244.232    E(ANGL)=365.309    |
 | E(IMPR)=68.463     E(VDW )=13.603     E(CDIH)=26.743     E(NOE )=4.875      |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1580.916        E(kin)=806.138       temperature=1005.370   |
 | Etotal =774.778    grad(E)=65.595     E(BOND)=255.363    E(ANGL)=362.493    |
 | E(IMPR)=85.051     E(VDW )=14.343     E(CDIH)=39.174     E(NOE )=18.354     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1581.122        E(kin)=818.834       temperature=1021.204   |
 | Etotal =762.288    grad(E)=66.272     E(BOND)=257.636    E(ANGL)=373.737    |
 | E(IMPR)=69.657     E(VDW )=15.053     E(CDIH)=31.351     E(NOE )=14.855     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1585.492        E(kin)=766.453       temperature=955.878    |
 | Etotal =819.039    grad(E)=67.021     E(BOND)=250.205    E(ANGL)=417.195    |
 | E(IMPR)=91.777     E(VDW )=15.432     E(CDIH)=27.536     E(NOE )=16.895     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1593.546        E(kin)=803.174       temperature=1001.675   |
 | Etotal =790.372    grad(E)=65.728     E(BOND)=253.675    E(ANGL)=382.768    |
 | E(IMPR)=80.355     E(VDW )=16.410     E(CDIH)=34.050     E(NOE )=23.113     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1604.181        E(kin)=806.795       temperature=1006.190   |
 | Etotal =797.386    grad(E)=69.184     E(BOND)=282.642    E(ANGL)=363.230    |
 | E(IMPR)=85.730     E(VDW )=17.318     E(CDIH)=28.219     E(NOE )=20.247     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1596.847        E(kin)=829.375       temperature=1034.351   |
 | Etotal =767.472    grad(E)=64.693     E(BOND)=262.297    E(ANGL)=348.041    |
 | E(IMPR)=82.245     E(VDW )=16.724     E(CDIH)=36.497     E(NOE )=21.668     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1617.414        E(kin)=806.036       temperature=1005.243   |
 | Etotal =811.379    grad(E)=65.879     E(BOND)=289.293    E(ANGL)=375.562    |
 | E(IMPR)=68.088     E(VDW )=16.125     E(CDIH)=40.344     E(NOE )=21.967     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1612.303        E(kin)=801.831       temperature=999.999    |
 | Etotal =810.472    grad(E)=65.866     E(BOND)=270.414    E(ANGL)=366.700    |
 | E(IMPR)=97.574     E(VDW )=17.761     E(CDIH)=38.057     E(NOE )=19.966     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1595.177        E(kin)=786.692       temperature=981.119    |
 | Etotal =808.485    grad(E)=66.585     E(BOND)=276.409    E(ANGL)=379.580    |
 | E(IMPR)=89.031     E(VDW )=16.817     E(CDIH)=37.322     E(NOE )=9.325      |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1605.184        E(kin)=806.831       temperature=1006.235   |
 | Etotal =798.352    grad(E)=67.226     E(BOND)=279.552    E(ANGL)=343.884    |
 | E(IMPR)=87.771     E(VDW )=16.826     E(CDIH)=40.813     E(NOE )=29.506     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1619.979        E(kin)=812.916       temperature=1013.824   |
 | Etotal =807.064    grad(E)=66.498     E(BOND)=287.165    E(ANGL)=361.862    |
 | E(IMPR)=64.131     E(VDW )=16.905     E(CDIH)=43.789     E(NOE )=33.212     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1645.019        E(kin)=823.597       temperature=1027.145   |
 | Etotal =821.422    grad(E)=67.846     E(BOND)=273.757    E(ANGL)=388.956    |
 | E(IMPR)=70.376     E(VDW )=15.936     E(CDIH)=39.170     E(NOE )=33.226     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1625.826        E(kin)=805.339       temperature=1004.374   |
 | Etotal =820.488    grad(E)=68.370     E(BOND)=262.052    E(ANGL)=398.241    |
 | E(IMPR)=74.142     E(VDW )=14.755     E(CDIH)=46.843     E(NOE )=24.455     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1599.285        E(kin)=807.365       temperature=1006.901   |
 | Etotal =791.920    grad(E)=65.939     E(BOND)=270.376    E(ANGL)=375.921    |
 | E(IMPR)=69.546     E(VDW )=13.296     E(CDIH)=46.846     E(NOE )=15.935     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1575.710        E(kin)=749.932       temperature=935.274    |
 | Etotal =825.778    grad(E)=67.568     E(BOND)=277.384    E(ANGL)=404.319    |
 | E(IMPR)=87.216     E(VDW )=13.698     E(CDIH)=31.660     E(NOE )=11.500     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1558.836        E(kin)=806.721       temperature=1006.098   |
 | Etotal =752.115    grad(E)=64.731     E(BOND)=233.571    E(ANGL)=392.789    |
 | E(IMPR)=69.247     E(VDW )=15.375     E(CDIH)=26.291     E(NOE )=14.841     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1571.442        E(kin)=804.266       temperature=1003.037   |
 | Etotal =767.175    grad(E)=67.735     E(BOND)=308.861    E(ANGL)=321.708    |
 | E(IMPR)=73.069     E(VDW )=16.931     E(CDIH)=25.586     E(NOE )=21.021     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1562.453        E(kin)=810.843       temperature=1011.239   |
 | Etotal =751.609    grad(E)=63.893     E(BOND)=256.102    E(ANGL)=367.376    |
 | E(IMPR)=69.455     E(VDW )=19.116     E(CDIH)=26.165     E(NOE )=13.395     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1581.860        E(kin)=823.893       temperature=1027.514   |
 | Etotal =757.967    grad(E)=65.943     E(BOND)=263.882    E(ANGL)=360.804    |
 | E(IMPR)=69.348     E(VDW )=19.305     E(CDIH)=28.761     E(NOE )=15.868     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1556.024        E(kin)=809.140       temperature=1009.115   |
 | Etotal =746.884    grad(E)=64.081     E(BOND)=248.507    E(ANGL)=363.529    |
 | E(IMPR)=81.245     E(VDW )=17.992     E(CDIH)=23.105     E(NOE )=12.506     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2781.940        E(kin)=833.518       temperature=1039.517   |
 | Etotal =1948.423   grad(E)=156.122    E(BOND)=273.908    E(ANGL)=855.621    |
 | E(IMPR)=774.437    E(VDW )=16.963     E(CDIH)=17.510     E(NOE )=9.985      |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1792.718        E(kin)=909.372       temperature=1134.119   |
 | Etotal =883.346    grad(E)=95.008     E(BOND)=284.027    E(ANGL)=394.715    |
 | E(IMPR)=139.580    E(VDW )=18.133     E(CDIH)=21.349     E(NOE )=25.541     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1708.673        E(kin)=795.350       temperature=991.917    |
 | Etotal =913.323    grad(E)=99.501     E(BOND)=297.877    E(ANGL)=405.166    |
 | E(IMPR)=153.995    E(VDW )=18.111     E(CDIH)=24.814     E(NOE )=13.360     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1679.555        E(kin)=802.462       temperature=1000.787   |
 | Etotal =877.093    grad(E)=100.445    E(BOND)=251.422    E(ANGL)=392.906    |
 | E(IMPR)=172.454    E(VDW )=17.325     E(CDIH)=21.030     E(NOE )=21.956     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1685.003        E(kin)=795.568       temperature=992.188    |
 | Etotal =889.435    grad(E)=98.697     E(BOND)=293.184    E(ANGL)=437.228    |
 | E(IMPR)=96.031     E(VDW )=17.222     E(CDIH)=27.867     E(NOE )=17.902     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1721.547        E(kin)=788.332       temperature=983.165    |
 | Etotal =933.215    grad(E)=103.724    E(BOND)=282.020    E(ANGL)=420.700    |
 | E(IMPR)=160.133    E(VDW )=17.780     E(CDIH)=38.249     E(NOE )=14.333     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1714.559        E(kin)=777.227       temperature=969.314    |
 | Etotal =937.332    grad(E)=101.497    E(BOND)=305.809    E(ANGL)=422.260    |
 | E(IMPR)=124.505    E(VDW )=20.086     E(CDIH)=44.428     E(NOE )=20.243     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1730.587        E(kin)=774.341       temperature=965.716    |
 | Etotal =956.246    grad(E)=101.278    E(BOND)=322.678    E(ANGL)=402.243    |
 | E(IMPR)=142.908    E(VDW )=18.841     E(CDIH)=51.201     E(NOE )=18.375     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1706.755        E(kin)=823.311       temperature=1026.788   |
 | Etotal =883.444    grad(E)=100.537    E(BOND)=277.542    E(ANGL)=397.843    |
 | E(IMPR)=122.725    E(VDW )=18.182     E(CDIH)=44.294     E(NOE )=22.858     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1713.834        E(kin)=827.507       temperature=1032.021   |
 | Etotal =886.327    grad(E)=99.835     E(BOND)=283.788    E(ANGL)=415.306    |
 | E(IMPR)=113.920    E(VDW )=16.915     E(CDIH)=40.214     E(NOE )=16.184     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1716.275        E(kin)=799.915       temperature=997.610    |
 | Etotal =916.359    grad(E)=101.678    E(BOND)=298.180    E(ANGL)=419.469    |
 | E(IMPR)=128.963    E(VDW )=14.544     E(CDIH)=41.618     E(NOE )=13.586     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1707.849        E(kin)=801.643       temperature=999.765    |
 | Etotal =906.205    grad(E)=98.909     E(BOND)=287.687    E(ANGL)=441.011    |
 | E(IMPR)=102.973    E(VDW )=13.889     E(CDIH)=37.675     E(NOE )=22.969     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1698.583        E(kin)=751.850       temperature=937.666    |
 | Etotal =946.733    grad(E)=104.692    E(BOND)=330.777    E(ANGL)=413.786    |
 | E(IMPR)=121.605    E(VDW )=14.759     E(CDIH)=36.982     E(NOE )=28.823     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1683.834        E(kin)=825.440       temperature=1029.443   |
 | Etotal =858.393    grad(E)=96.373     E(BOND)=291.967    E(ANGL)=381.950    |
 | E(IMPR)=108.546    E(VDW )=15.114     E(CDIH)=38.940     E(NOE )=21.877     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1742.111        E(kin)=776.465       temperature=968.364    |
 | Etotal =965.646    grad(E)=101.292    E(BOND)=288.501    E(ANGL)=467.994    |
 | E(IMPR)=118.321    E(VDW )=14.125     E(CDIH)=42.991     E(NOE )=33.714     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1724.937        E(kin)=778.509       temperature=970.913    |
 | Etotal =946.429    grad(E)=101.267    E(BOND)=286.094    E(ANGL)=455.138    |
 | E(IMPR)=132.417    E(VDW )=14.453     E(CDIH)=30.737     E(NOE )=27.590     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1729.569        E(kin)=816.219       temperature=1017.943   |
 | Etotal =913.350    grad(E)=100.791    E(BOND)=291.545    E(ANGL)=435.484    |
 | E(IMPR)=104.374    E(VDW )=14.458     E(CDIH)=27.938     E(NOE )=39.551     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1726.207        E(kin)=801.988       temperature=1000.195   |
 | Etotal =924.219    grad(E)=98.462     E(BOND)=302.305    E(ANGL)=424.102    |
 | E(IMPR)=124.944    E(VDW )=15.481     E(CDIH)=31.589     E(NOE )=25.798     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1734.293        E(kin)=811.859       temperature=1012.506   |
 | Etotal =922.434    grad(E)=99.467     E(BOND)=306.081    E(ANGL)=395.514    |
 | E(IMPR)=146.760    E(VDW )=15.249     E(CDIH)=39.139     E(NOE )=19.692     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1725.887        E(kin)=790.528       temperature=985.903    |
 | Etotal =935.358    grad(E)=102.562    E(BOND)=307.655    E(ANGL)=400.742    |
 | E(IMPR)=143.152    E(VDW )=16.159     E(CDIH)=39.848     E(NOE )=27.803     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1730.292        E(kin)=772.933       temperature=963.959    |
 | Etotal =957.359    grad(E)=102.913    E(BOND)=309.083    E(ANGL)=443.503    |
 | E(IMPR)=127.421    E(VDW )=15.133     E(CDIH)=38.942     E(NOE )=23.276     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1763.098        E(kin)=796.414       temperature=993.244    |
 | Etotal =966.684    grad(E)=107.705    E(BOND)=309.211    E(ANGL)=425.009    |
 | E(IMPR)=150.266    E(VDW )=16.056     E(CDIH)=41.817     E(NOE )=24.325     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1741.990        E(kin)=813.360       temperature=1014.378   |
 | Etotal =928.630    grad(E)=98.302     E(BOND)=270.613    E(ANGL)=457.458    |
 | E(IMPR)=118.132    E(VDW )=16.432     E(CDIH)=42.629     E(NOE )=23.366     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1722.586        E(kin)=806.793       temperature=1006.187   |
 | Etotal =915.794    grad(E)=102.311    E(BOND)=307.404    E(ANGL)=402.877    |
 | E(IMPR)=124.444    E(VDW )=15.693     E(CDIH)=40.203     E(NOE )=25.172     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1742.865        E(kin)=783.574       temperature=977.230    |
 | Etotal =959.291    grad(E)=101.731    E(BOND)=325.474    E(ANGL)=429.627    |
 | E(IMPR)=126.572    E(VDW )=13.865     E(CDIH)=38.002     E(NOE )=25.751     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1749.785        E(kin)=762.954       temperature=951.514    |
 | Etotal =986.831    grad(E)=103.836    E(BOND)=347.743    E(ANGL)=433.139    |
 | E(IMPR)=131.517    E(VDW )=16.342     E(CDIH)=36.498     E(NOE )=21.593     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1752.260        E(kin)=806.575       temperature=1005.916   |
 | Etotal =945.685    grad(E)=103.048    E(BOND)=314.100    E(ANGL)=393.242    |
 | E(IMPR)=161.525    E(VDW )=15.886     E(CDIH)=38.009     E(NOE )=22.922     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1745.435        E(kin)=817.883       temperature=1020.019   |
 | Etotal =927.552    grad(E)=107.844    E(BOND)=306.732    E(ANGL)=396.361    |
 | E(IMPR)=145.863    E(VDW )=16.070     E(CDIH)=41.133     E(NOE )=21.392     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1724.034        E(kin)=843.473       temperature=1051.933   |
 | Etotal =880.561    grad(E)=98.912     E(BOND)=293.232    E(ANGL)=402.474    |
 | E(IMPR)=110.395    E(VDW )=15.937     E(CDIH)=39.473     E(NOE )=19.051     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1736.210        E(kin)=763.724       temperature=952.474    |
 | Etotal =972.487    grad(E)=103.330    E(BOND)=322.500    E(ANGL)=443.608    |
 | E(IMPR)=126.570    E(VDW )=16.037     E(CDIH)=39.938     E(NOE )=23.836     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1709.028        E(kin)=835.125       temperature=1041.522   |
 | Etotal =873.903    grad(E)=100.610    E(BOND)=277.446    E(ANGL)=412.166    |
 | E(IMPR)=117.676    E(VDW )=14.549     E(CDIH)=30.925     E(NOE )=21.141     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1697.428        E(kin)=806.808       temperature=1006.206   |
 | Etotal =890.620    grad(E)=103.802    E(BOND)=273.955    E(ANGL)=397.171    |
 | E(IMPR)=161.178    E(VDW )=15.996     E(CDIH)=28.094     E(NOE )=14.226     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1722.787        E(kin)=775.987       temperature=967.768    |
 | Etotal =946.800    grad(E)=110.783    E(BOND)=300.383    E(ANGL)=414.258    |
 | E(IMPR)=162.975    E(VDW )=16.791     E(CDIH)=32.117     E(NOE )=20.276     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1729.470        E(kin)=815.912       temperature=1017.560   |
 | Etotal =913.559    grad(E)=104.782    E(BOND)=273.950    E(ANGL)=414.521    |
 | E(IMPR)=149.824    E(VDW )=17.981     E(CDIH)=35.521     E(NOE )=21.762     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1744.009        E(kin)=781.007       temperature=974.029    |
 | Etotal =963.002    grad(E)=107.199    E(BOND)=320.567    E(ANGL)=407.072    |
 | E(IMPR)=164.174    E(VDW )=16.372     E(CDIH)=33.718     E(NOE )=21.098     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1718.285        E(kin)=825.493       temperature=1029.509   |
 | Etotal =892.792    grad(E)=102.728    E(BOND)=280.332    E(ANGL)=441.106    |
 | E(IMPR)=106.717    E(VDW )=16.530     E(CDIH)=25.331     E(NOE )=22.775     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1708.094        E(kin)=838.511       temperature=1045.745   |
 | Etotal =869.583    grad(E)=100.216    E(BOND)=289.462    E(ANGL)=410.375    |
 | E(IMPR)=115.073    E(VDW )=15.061     E(CDIH)=22.597     E(NOE )=17.015     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1717.440        E(kin)=756.465       temperature=943.421    |
 | Etotal =960.975    grad(E)=104.820    E(BOND)=318.508    E(ANGL)=448.799    |
 | E(IMPR)=130.903    E(VDW )=14.339     E(CDIH)=22.183     E(NOE )=26.243     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1713.490        E(kin)=820.773       temperature=1023.623   |
 | Etotal =892.716    grad(E)=102.551    E(BOND)=257.094    E(ANGL)=443.147    |
 | E(IMPR)=137.659    E(VDW )=13.354     E(CDIH)=25.397     E(NOE )=16.066     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1719.870        E(kin)=765.036       temperature=954.111    |
 | Etotal =954.834    grad(E)=107.938    E(BOND)=305.699    E(ANGL)=419.680    |
 | E(IMPR)=149.343    E(VDW )=13.010     E(CDIH)=39.255     E(NOE )=27.848     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1720.573        E(kin)=835.181       temperature=1041.591   |
 | Etotal =885.392    grad(E)=103.266    E(BOND)=254.511    E(ANGL)=453.781    |
 | E(IMPR)=112.908    E(VDW )=13.099     E(CDIH)=34.466     E(NOE )=16.629     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1673.433        E(kin)=826.764       temperature=1031.095   |
 | Etotal =846.669    grad(E)=96.176     E(BOND)=302.512    E(ANGL)=349.365    |
 | E(IMPR)=134.654    E(VDW )=12.712     E(CDIH)=30.248     E(NOE )=17.176     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1708.576        E(kin)=798.718       temperature=996.117    |
 | Etotal =909.858    grad(E)=103.466    E(BOND)=301.167    E(ANGL)=430.108    |
 | E(IMPR)=116.420    E(VDW )=13.812     E(CDIH)=30.250     E(NOE )=18.101     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1690.769        E(kin)=856.972       temperature=1068.768   |
 | Etotal =833.797    grad(E)=97.915     E(BOND)=249.137    E(ANGL)=391.583    |
 | E(IMPR)=130.036    E(VDW )=14.012     E(CDIH)=26.861     E(NOE )=22.168     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1679.900        E(kin)=783.281       temperature=976.865    |
 | Etotal =896.619    grad(E)=97.456     E(BOND)=287.338    E(ANGL)=437.422    |
 | E(IMPR)=107.346    E(VDW )=14.075     E(CDIH)=27.167     E(NOE )=23.273     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1673.600        E(kin)=779.607       temperature=972.283    |
 | Etotal =893.992    grad(E)=98.525     E(BOND)=295.390    E(ANGL)=421.004    |
 | E(IMPR)=115.087    E(VDW )=15.774     E(CDIH)=33.949     E(NOE )=12.789     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1679.996        E(kin)=843.543       temperature=1052.020   |
 | Etotal =836.454    grad(E)=96.223     E(BOND)=282.185    E(ANGL)=372.669    |
 | E(IMPR)=109.535    E(VDW )=16.362     E(CDIH)=31.749     E(NOE )=23.953     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1682.112        E(kin)=797.658       temperature=994.795    |
 | Etotal =884.454    grad(E)=97.852     E(BOND)=313.129    E(ANGL)=402.223    |
 | E(IMPR)=102.624    E(VDW )=16.840     E(CDIH)=33.112     E(NOE )=16.524     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1677.464        E(kin)=778.490       temperature=970.889    |
 | Etotal =898.975    grad(E)=97.428     E(BOND)=328.252    E(ANGL)=393.415    |
 | E(IMPR)=115.295    E(VDW )=15.588     E(CDIH)=35.786     E(NOE )=10.639     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1680.954        E(kin)=791.728       temperature=987.400    |
 | Etotal =889.226    grad(E)=97.264     E(BOND)=271.770    E(ANGL)=409.193    |
 | E(IMPR)=142.890    E(VDW )=15.898     E(CDIH)=35.350     E(NOE )=14.125     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1710.817        E(kin)=795.932       temperature=992.642    |
 | Etotal =914.885    grad(E)=100.036    E(BOND)=328.067    E(ANGL)=381.300    |
 | E(IMPR)=128.745    E(VDW )=16.572     E(CDIH)=40.251     E(NOE )=19.950     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1716.331        E(kin)=765.980       temperature=955.288    |
 | Etotal =950.351    grad(E)=101.091    E(BOND)=272.481    E(ANGL)=464.894    |
 | E(IMPR)=134.277    E(VDW )=17.784     E(CDIH)=36.573     E(NOE )=24.342     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1710.048        E(kin)=831.853       temperature=1037.442   |
 | Etotal =878.194    grad(E)=100.606    E(BOND)=278.599    E(ANGL)=418.087    |
 | E(IMPR)=111.623    E(VDW )=16.048     E(CDIH)=31.220     E(NOE )=22.616     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1724.569        E(kin)=797.848       temperature=995.031    |
 | Etotal =926.722    grad(E)=99.730     E(BOND)=323.527    E(ANGL)=388.597    |
 | E(IMPR)=135.240    E(VDW )=16.975     E(CDIH)=35.748     E(NOE )=26.635     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1714.989        E(kin)=771.391       temperature=962.037    |
 | Etotal =943.598    grad(E)=104.049    E(BOND)=339.876    E(ANGL)=417.910    |
 | E(IMPR)=122.256    E(VDW )=17.327     E(CDIH)=34.108     E(NOE )=12.122     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1702.929        E(kin)=813.067       temperature=1014.013   |
 | Etotal =889.862    grad(E)=98.777     E(BOND)=290.338    E(ANGL)=417.828    |
 | E(IMPR)=118.514    E(VDW )=15.468     E(CDIH)=28.672     E(NOE )=19.040     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1696.071        E(kin)=768.461       temperature=958.382    |
 | Etotal =927.610    grad(E)=100.104    E(BOND)=294.856    E(ANGL)=455.163    |
 | E(IMPR)=117.810    E(VDW )=14.706     E(CDIH)=31.871     E(NOE )=13.204     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1709.214        E(kin)=758.438       temperature=945.882    |
 | Etotal =950.776    grad(E)=101.875    E(BOND)=298.533    E(ANGL)=467.443    |
 | E(IMPR)=116.818    E(VDW )=15.054     E(CDIH)=43.105     E(NOE )=9.823      |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1698.840        E(kin)=813.326       temperature=1014.335   |
 | Etotal =885.514    grad(E)=96.202     E(BOND)=326.334    E(ANGL)=355.442    |
 | E(IMPR)=133.893    E(VDW )=16.232     E(CDIH)=41.328     E(NOE )=12.285     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1736.090        E(kin)=848.830       temperature=1058.614   |
 | Etotal =887.260    grad(E)=103.081    E(BOND)=328.959    E(ANGL)=375.322    |
 | E(IMPR)=105.324    E(VDW )=15.625     E(CDIH)=46.015     E(NOE )=16.014     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1701.132        E(kin)=824.105       temperature=1027.778   |
 | Etotal =877.028    grad(E)=97.420     E(BOND)=304.832    E(ANGL)=390.675    |
 | E(IMPR)=108.393    E(VDW )=16.458     E(CDIH)=42.111     E(NOE )=14.559     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1706.868        E(kin)=782.073       temperature=975.359    |
 | Etotal =924.795    grad(E)=100.144    E(BOND)=295.367    E(ANGL)=440.034    |
 | E(IMPR)=113.111    E(VDW )=16.153     E(CDIH)=42.811     E(NOE )=17.319     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1712.546        E(kin)=764.844       temperature=953.871    |
 | Etotal =947.702    grad(E)=100.760    E(BOND)=284.707    E(ANGL)=472.091    |
 | E(IMPR)=119.749    E(VDW )=15.621     E(CDIH)=38.930     E(NOE )=16.604     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1718.901        E(kin)=795.178       temperature=991.702    |
 | Etotal =923.723    grad(E)=99.232     E(BOND)=300.203    E(ANGL)=438.848    |
 | E(IMPR)=110.505    E(VDW )=16.313     E(CDIH)=37.386     E(NOE )=20.468     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1718.395        E(kin)=813.410       temperature=1014.439   |
 | Etotal =904.985    grad(E)=100.464    E(BOND)=289.833    E(ANGL)=412.937    |
 | E(IMPR)=126.304    E(VDW )=15.939     E(CDIH)=37.779     E(NOE )=22.194     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1708.723        E(kin)=833.722       temperature=1039.772   |
 | Etotal =875.002    grad(E)=98.868     E(BOND)=259.277    E(ANGL)=413.742    |
 | E(IMPR)=134.611    E(VDW )=16.065     E(CDIH)=39.998     E(NOE )=11.309     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1728.718        E(kin)=854.525       temperature=1065.716   |
 | Etotal =874.193    grad(E)=98.760     E(BOND)=253.249    E(ANGL)=421.455    |
 | E(IMPR)=120.200    E(VDW )=15.496     E(CDIH)=45.130     E(NOE )=18.663     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1710.959        E(kin)=750.744       temperature=936.286    |
 | Etotal =960.215    grad(E)=106.393    E(BOND)=333.097    E(ANGL)=422.480    |
 | E(IMPR)=129.040    E(VDW )=16.010     E(CDIH)=43.950     E(NOE )=15.638     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1713.272        E(kin)=825.915       temperature=1030.036   |
 | Etotal =887.357    grad(E)=100.669    E(BOND)=265.450    E(ANGL)=420.824    |
 | E(IMPR)=133.125    E(VDW )=16.413     E(CDIH)=34.370     E(NOE )=17.176     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1714.588        E(kin)=799.827       temperature=997.500    |
 | Etotal =914.761    grad(E)=101.283    E(BOND)=302.428    E(ANGL)=407.737    |
 | E(IMPR)=125.952    E(VDW )=16.757     E(CDIH)=37.187     E(NOE )=24.699     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1706.023        E(kin)=823.248       temperature=1026.710   |
 | Etotal =882.774    grad(E)=95.980     E(BOND)=256.572    E(ANGL)=437.027    |
 | E(IMPR)=114.512    E(VDW )=17.052     E(CDIH)=37.302     E(NOE )=20.309     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1709.665        E(kin)=827.008       temperature=1031.399   |
 | Etotal =882.657    grad(E)=95.460     E(BOND)=286.644    E(ANGL)=412.474    |
 | E(IMPR)=104.235    E(VDW )=16.701     E(CDIH)=30.843     E(NOE )=31.760     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1729.383        E(kin)=798.267       temperature=995.554    |
 | Etotal =931.116    grad(E)=103.107    E(BOND)=311.185    E(ANGL)=425.181    |
 | E(IMPR)=122.273    E(VDW )=15.589     E(CDIH)=25.075     E(NOE )=31.813     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1713.370        E(kin)=797.998       temperature=995.219    |
 | Etotal =915.372    grad(E)=102.137    E(BOND)=320.942    E(ANGL)=414.299    |
 | E(IMPR)=120.121    E(VDW )=15.374     E(CDIH)=25.206     E(NOE )=19.430     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1694.492        E(kin)=835.060       temperature=1041.441   |
 | Etotal =859.432    grad(E)=98.537     E(BOND)=287.853    E(ANGL)=365.680    |
 | E(IMPR)=142.817    E(VDW )=14.480     E(CDIH)=25.470     E(NOE )=23.131     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1702.355        E(kin)=846.562       temperature=1055.786   |
 | Etotal =855.792    grad(E)=100.036    E(BOND)=259.636    E(ANGL)=423.201    |
 | E(IMPR)=108.051    E(VDW )=13.472     E(CDIH)=26.413     E(NOE )=25.019     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1683.385        E(kin)=808.432       temperature=1008.232   |
 | Etotal =874.953    grad(E)=96.749     E(BOND)=311.442    E(ANGL)=410.454    |
 | E(IMPR)=101.316    E(VDW )=13.025     E(CDIH)=24.758     E(NOE )=13.957     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1678.010        E(kin)=825.877       temperature=1029.988   |
 | Etotal =852.133    grad(E)=96.470     E(BOND)=281.563    E(ANGL)=410.526    |
 | E(IMPR)=105.757    E(VDW )=13.739     E(CDIH)=25.115     E(NOE )=15.433     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1703.030        E(kin)=794.199       temperature=990.482    |
 | Etotal =908.830    grad(E)=100.164    E(BOND)=267.450    E(ANGL)=445.004    |
 | E(IMPR)=134.529    E(VDW )=14.838     E(CDIH)=28.971     E(NOE )=18.037     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1713.520        E(kin)=770.091       temperature=960.415    |
 | Etotal =943.429    grad(E)=102.597    E(BOND)=312.628    E(ANGL)=440.359    |
 | E(IMPR)=127.154    E(VDW )=14.605     E(CDIH)=25.542     E(NOE )=23.140     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1716.215        E(kin)=802.385       temperature=1000.690   |
 | Etotal =913.831    grad(E)=98.315     E(BOND)=280.683    E(ANGL)=438.114    |
 | E(IMPR)=123.710    E(VDW )=13.906     E(CDIH)=28.818     E(NOE )=28.600     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1696.667        E(kin)=833.590       temperature=1039.607   |
 | Etotal =863.077    grad(E)=94.988     E(BOND)=296.266    E(ANGL)=387.332    |
 | E(IMPR)=127.005    E(VDW )=14.695     E(CDIH)=24.987     E(NOE )=12.792     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1695.050        E(kin)=869.108       temperature=1083.904   |
 | Etotal =825.942    grad(E)=94.526     E(BOND)=281.149    E(ANGL)=374.011    |
 | E(IMPR)=104.466    E(VDW )=14.424     E(CDIH)=32.481     E(NOE )=19.412     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1700.682        E(kin)=782.534       temperature=975.933    |
 | Etotal =918.147    grad(E)=98.736     E(BOND)=297.803    E(ANGL)=447.501    |
 | E(IMPR)=109.890    E(VDW )=14.152     E(CDIH)=32.125     E(NOE )=16.677     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1717.907        E(kin)=769.548       temperature=959.737    |
 | Etotal =948.359    grad(E)=105.115    E(BOND)=311.458    E(ANGL)=437.872    |
 | E(IMPR)=123.936    E(VDW )=14.758     E(CDIH)=33.538     E(NOE )=26.797     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1715.335        E(kin)=773.424       temperature=964.572    |
 | Etotal =941.911    grad(E)=102.680    E(BOND)=289.803    E(ANGL)=446.820    |
 | E(IMPR)=131.229    E(VDW )=15.761     E(CDIH)=34.341     E(NOE )=23.958     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1707.620        E(kin)=795.317       temperature=991.875    |
 | Etotal =912.303    grad(E)=98.892     E(BOND)=299.146    E(ANGL)=433.549    |
 | E(IMPR)=106.969    E(VDW )=17.074     E(CDIH)=32.482     E(NOE )=23.083     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1724.710        E(kin)=815.347       temperature=1016.856   |
 | Etotal =909.363    grad(E)=99.308     E(BOND)=318.020    E(ANGL)=427.800    |
 | E(IMPR)=95.802     E(VDW )=20.147     E(CDIH)=29.981     E(NOE )=17.612     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1713.092        E(kin)=795.051       temperature=991.544    |
 | Etotal =918.040    grad(E)=97.353     E(BOND)=315.645    E(ANGL)=420.082    |
 | E(IMPR)=107.900    E(VDW )=22.791     E(CDIH)=28.747     E(NOE )=22.876     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1723.892        E(kin)=804.776       temperature=1003.672   |
 | Etotal =919.116    grad(E)=98.740     E(BOND)=318.743    E(ANGL)=426.999    |
 | E(IMPR)=93.126     E(VDW )=24.745     E(CDIH)=33.047     E(NOE )=22.456     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1730.880        E(kin)=813.683       temperature=1014.780   |
 | Etotal =917.197    grad(E)=102.233    E(BOND)=285.928    E(ANGL)=439.705    |
 | E(IMPR)=116.622    E(VDW )=25.830     E(CDIH)=29.958     E(NOE )=19.153     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1714.534        E(kin)=828.418       temperature=1033.157   |
 | Etotal =886.116    grad(E)=102.234    E(BOND)=283.361    E(ANGL)=434.132    |
 | E(IMPR)=93.536     E(VDW )=23.574     E(CDIH)=25.898     E(NOE )=25.616     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1711.987        E(kin)=805.167       temperature=1004.160   |
 | Etotal =906.820    grad(E)=101.915    E(BOND)=269.321    E(ANGL)=417.137    |
 | E(IMPR)=148.344    E(VDW )=23.377     E(CDIH)=31.987     E(NOE )=16.654     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1703.577        E(kin)=838.617       temperature=1045.877   |
 | Etotal =864.960    grad(E)=99.239     E(BOND)=266.202    E(ANGL)=404.109    |
 | E(IMPR)=129.855    E(VDW )=23.792     E(CDIH)=27.063     E(NOE )=13.939     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1747.539        E(kin)=734.832       temperature=916.442    |
 | Etotal =1012.707   grad(E)=108.881    E(BOND)=331.960    E(ANGL)=479.921    |
 | E(IMPR)=125.415    E(VDW )=24.636     E(CDIH)=22.932     E(NOE )=27.842     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1734.320        E(kin)=786.164       temperature=980.461    |
 | Etotal =948.156    grad(E)=105.463    E(BOND)=304.765    E(ANGL)=448.112    |
 | E(IMPR)=122.683    E(VDW )=23.201     E(CDIH)=21.902     E(NOE )=27.492     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1731.037        E(kin)=793.883       temperature=990.087    |
 | Etotal =937.153    grad(E)=101.006    E(BOND)=277.127    E(ANGL)=504.520    |
 | E(IMPR)=87.144     E(VDW )=23.014     E(CDIH)=25.096     E(NOE )=20.252     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1738.395        E(kin)=765.406       temperature=954.572    |
 | Etotal =972.989    grad(E)=103.774    E(BOND)=303.670    E(ANGL)=466.035    |
 | E(IMPR)=127.833    E(VDW )=21.578     E(CDIH)=24.402     E(NOE )=29.470     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1706.220        E(kin)=829.731       temperature=1034.795   |
 | Etotal =876.488    grad(E)=100.497    E(BOND)=302.274    E(ANGL)=416.164    |
 | E(IMPR)=93.045     E(VDW )=21.175     E(CDIH)=29.126     E(NOE )=14.705     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1727.787        E(kin)=799.831       temperature=997.506    |
 | Etotal =927.956    grad(E)=102.689    E(BOND)=320.804    E(ANGL)=422.727    |
 | E(IMPR)=114.163    E(VDW )=20.237     E(CDIH)=27.152     E(NOE )=22.873     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1725.280        E(kin)=786.448       temperature=980.815    |
 | Etotal =938.832    grad(E)=105.261    E(BOND)=300.824    E(ANGL)=415.588    |
 | E(IMPR)=153.121    E(VDW )=17.267     E(CDIH)=32.315     E(NOE )=19.718     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1733.148        E(kin)=786.452       temperature=980.820    |
 | Etotal =946.695    grad(E)=105.544    E(BOND)=316.636    E(ANGL)=459.882    |
 | E(IMPR)=99.256     E(VDW )=15.281     E(CDIH)=33.510     E(NOE )=22.131     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1708.408        E(kin)=784.627       temperature=978.544    |
 | Etotal =923.781    grad(E)=101.868    E(BOND)=315.103    E(ANGL)=413.033    |
 | E(IMPR)=135.545    E(VDW )=15.889     E(CDIH)=25.919     E(NOE )=18.293     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1726.237        E(kin)=785.530       temperature=979.669    |
 | Etotal =940.707    grad(E)=104.397    E(BOND)=310.641    E(ANGL)=455.251    |
 | E(IMPR)=115.635    E(VDW )=14.661     E(CDIH)=24.710     E(NOE )=19.808     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1720.938        E(kin)=781.903       temperature=975.146    |
 | Etotal =939.036    grad(E)=106.593    E(BOND)=294.310    E(ANGL)=449.903    |
 | E(IMPR)=126.620    E(VDW )=14.681     E(CDIH)=29.559     E(NOE )=23.962     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1713.490        E(kin)=811.934       temperature=1012.599   |
 | Etotal =901.556    grad(E)=99.665     E(BOND)=333.107    E(ANGL)=411.695    |
 | E(IMPR)=98.648     E(VDW )=13.320     E(CDIH)=26.994     E(NOE )=17.792     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1697.932        E(kin)=863.457       temperature=1076.855   |
 | Etotal =834.476    grad(E)=98.924     E(BOND)=262.963    E(ANGL)=395.864    |
 | E(IMPR)=121.854    E(VDW )=13.781     E(CDIH)=26.626     E(NOE )=13.387     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1706.107        E(kin)=824.144       temperature=1027.827   |
 | Etotal =881.963    grad(E)=102.639    E(BOND)=280.763    E(ANGL)=422.421    |
 | E(IMPR)=120.949    E(VDW )=13.873     E(CDIH)=27.609     E(NOE )=16.347     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1703.536        E(kin)=757.481       temperature=944.689    |
 | Etotal =946.054    grad(E)=106.422    E(BOND)=342.611    E(ANGL)=428.686    |
 | E(IMPR)=122.782    E(VDW )=13.328     E(CDIH)=23.218     E(NOE )=15.429     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1706.541        E(kin)=831.146       temperature=1036.560   |
 | Etotal =875.394    grad(E)=106.161    E(BOND)=275.971    E(ANGL)=447.989    |
 | E(IMPR)=94.443     E(VDW )=13.353     E(CDIH)=26.121     E(NOE )=17.517     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1697.944        E(kin)=793.599       temperature=989.733    |
 | Etotal =904.344    grad(E)=100.507    E(BOND)=300.214    E(ANGL)=430.864    |
 | E(IMPR)=113.259    E(VDW )=13.129     E(CDIH)=27.366     E(NOE )=19.512     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1722.869        E(kin)=762.614       temperature=951.090    |
 | Etotal =960.255    grad(E)=107.991    E(BOND)=357.400    E(ANGL)=437.652    |
 | E(IMPR)=103.650    E(VDW )=13.836     E(CDIH)=27.931     E(NOE )=19.787     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1718.845        E(kin)=756.361       temperature=943.292    |
 | Etotal =962.484    grad(E)=103.209    E(BOND)=262.085    E(ANGL)=511.913    |
 | E(IMPR)=130.163    E(VDW )=14.419     E(CDIH)=30.108     E(NOE )=13.796     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1727.858        E(kin)=842.745       temperature=1051.025   |
 | Etotal =885.113    grad(E)=102.140    E(BOND)=302.563    E(ANGL)=415.161    |
 | E(IMPR)=100.195    E(VDW )=14.175     E(CDIH)=31.783     E(NOE )=21.235     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1722.361        E(kin)=783.868       temperature=977.596    |
 | Etotal =938.494    grad(E)=104.263    E(BOND)=279.034    E(ANGL)=486.284    |
 | E(IMPR)=111.192    E(VDW )=13.847     E(CDIH)=30.384     E(NOE )=17.753     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1741.241        E(kin)=767.159       temperature=956.758    |
 | Etotal =974.082    grad(E)=109.186    E(BOND)=347.729    E(ANGL)=435.165    |
 | E(IMPR)=124.161    E(VDW )=14.077     E(CDIH)=33.611     E(NOE )=19.339     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1748.641        E(kin)=808.543       temperature=1008.370   |
 | Etotal =940.098    grad(E)=105.406    E(BOND)=310.529    E(ANGL)=456.530    |
 | E(IMPR)=102.740    E(VDW )=15.653     E(CDIH)=35.856     E(NOE )=18.790     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1745.319        E(kin)=760.009       temperature=947.841    |
 | Etotal =985.310    grad(E)=112.347    E(BOND)=336.592    E(ANGL)=438.849    |
 | E(IMPR)=152.667    E(VDW )=14.489     E(CDIH)=29.555     E(NOE )=13.158     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1727.021        E(kin)=820.587       temperature=1023.391   |
 | Etotal =906.435    grad(E)=106.669    E(BOND)=316.507    E(ANGL)=404.523    |
 | E(IMPR)=130.234    E(VDW )=13.614     E(CDIH)=26.241     E(NOE )=15.315     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1727.022        E(kin)=752.774       temperature=938.819    |
 | Etotal =974.247    grad(E)=109.144    E(BOND)=288.338    E(ANGL)=487.246    |
 | E(IMPR)=136.950    E(VDW )=15.580     E(CDIH)=30.932     E(NOE )=15.201     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1719.014        E(kin)=798.473       temperature=995.811    |
 | Etotal =920.541    grad(E)=104.484    E(BOND)=295.842    E(ANGL)=458.311    |
 | E(IMPR)=106.459    E(VDW )=17.074     E(CDIH)=26.898     E(NOE )=15.957     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1728.469        E(kin)=772.618       temperature=963.566    |
 | Etotal =955.852    grad(E)=107.497    E(BOND)=329.249    E(ANGL)=427.434    |
 | E(IMPR)=144.110    E(VDW )=18.108     E(CDIH)=25.545     E(NOE )=11.406     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1735.419        E(kin)=817.217       temperature=1019.188   |
 | Etotal =918.202    grad(E)=106.859    E(BOND)=325.003    E(ANGL)=411.914    |
 | E(IMPR)=117.058    E(VDW )=18.628     E(CDIH)=30.432     E(NOE )=15.168     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1726.567        E(kin)=798.154       temperature=995.413    |
 | Etotal =928.413    grad(E)=102.789    E(BOND)=322.493    E(ANGL)=432.299    |
 | E(IMPR)=107.432    E(VDW )=17.299     E(CDIH)=28.352     E(NOE )=20.538     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1716.376        E(kin)=766.372       temperature=955.777    |
 | Etotal =950.004    grad(E)=104.099    E(BOND)=306.523    E(ANGL)=459.671    |
 | E(IMPR)=116.742    E(VDW )=17.178     E(CDIH)=30.468     E(NOE )=19.422     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1727.574        E(kin)=854.945       temperature=1066.240   |
 | Etotal =872.630    grad(E)=104.116    E(BOND)=283.992    E(ANGL)=416.336    |
 | E(IMPR)=111.232    E(VDW )=16.650     E(CDIH)=30.774     E(NOE )=13.646     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1721.268        E(kin)=813.719       temperature=1014.826   |
 | Etotal =907.549    grad(E)=101.375    E(BOND)=294.984    E(ANGL)=408.532    |
 | E(IMPR)=132.798    E(VDW )=16.015     E(CDIH)=27.283     E(NOE )=27.937     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1712.127        E(kin)=790.149       temperature=985.430    |
 | Etotal =921.978    grad(E)=103.613    E(BOND)=325.304    E(ANGL)=381.358    |
 | E(IMPR)=147.929    E(VDW )=14.210     E(CDIH)=33.607     E(NOE )=19.571     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1737.314        E(kin)=769.511       temperature=959.692    |
 | Etotal =967.803    grad(E)=108.835    E(BOND)=311.758    E(ANGL)=463.960    |
 | E(IMPR)=131.290    E(VDW )=14.973     E(CDIH)=26.222     E(NOE )=19.600     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1720.638        E(kin)=779.516       temperature=972.170    |
 | Etotal =941.121    grad(E)=106.041    E(BOND)=281.086    E(ANGL)=442.250    |
 | E(IMPR)=152.003    E(VDW )=16.262     E(CDIH)=26.821     E(NOE )=22.699     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1734.719        E(kin)=847.723       temperature=1057.233   |
 | Etotal =886.996    grad(E)=104.702    E(BOND)=285.726    E(ANGL)=399.985    |
 | E(IMPR)=133.174    E(VDW )=15.524     E(CDIH)=27.739     E(NOE )=24.847     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1720.234        E(kin)=765.097       temperature=954.187    |
 | Etotal =955.137    grad(E)=104.485    E(BOND)=288.461    E(ANGL)=467.261    |
 | E(IMPR)=139.143    E(VDW )=16.364     E(CDIH)=26.690     E(NOE )=17.219     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1722.034        E(kin)=794.661       temperature=991.057    |
 | Etotal =927.373    grad(E)=106.083    E(BOND)=288.207    E(ANGL)=453.409    |
 | E(IMPR)=130.389    E(VDW )=16.473     E(CDIH)=21.242     E(NOE )=17.654     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1735.603        E(kin)=783.412       temperature=977.028    |
 | Etotal =952.190    grad(E)=110.233    E(BOND)=316.005    E(ANGL)=443.757    |
 | E(IMPR)=132.046    E(VDW )=17.257     E(CDIH)=24.377     E(NOE )=18.749     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2655.044        E(kin)=763.021       temperature=951.598    |
 | Etotal =1892.023   grad(E)=120.853    E(BOND)=368.493    E(ANGL)=428.281    |
 | E(IMPR)=115.009    E(VDW )=11.631     E(CDIH)=946.174    E(NOE )=22.435     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1602.791        E(kin)=776.842       temperature=968.835    |
 | Etotal =825.948    grad(E)=80.235     E(BOND)=199.983    E(ANGL)=356.146    |
 | E(IMPR)=93.192     E(VDW )=22.905     E(CDIH)=45.397     E(NOE )=108.325    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01983     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1611.129        E(kin)=776.842       temperature=968.835    |
 | Etotal =834.287    grad(E)=80.240     E(BOND)=199.983    E(ANGL)=356.146    |
 | E(IMPR)=93.192     E(VDW )=31.243     E(CDIH)=45.397     E(NOE )=108.325    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1420.934        E(kin)=734.961       temperature=916.602    |
 | Etotal =685.974    grad(E)=78.928     E(BOND)=181.684    E(ANGL)=296.326    |
 | E(IMPR)=79.149     E(VDW )=28.237     E(CDIH)=23.589     E(NOE )=76.989     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01845     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1431.170        E(kin)=734.961       temperature=916.602    |
 | Etotal =696.210    grad(E)=78.929     E(BOND)=181.684    E(ANGL)=296.326    |
 | E(IMPR)=79.149     E(VDW )=38.473     E(CDIH)=23.589     E(NOE )=76.989     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1432.224        E(kin)=660.549       temperature=823.800    |
 | Etotal =771.676    grad(E)=82.201     E(BOND)=205.374    E(ANGL)=334.537    |
 | E(IMPR)=87.621     E(VDW )=36.217     E(CDIH)=28.691     E(NOE )=79.235     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969176     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1445.178        E(kin)=660.549       temperature=823.800    |
 | Etotal =784.629    grad(E)=82.197     E(BOND)=205.374    E(ANGL)=334.537    |
 | E(IMPR)=87.621     E(VDW )=49.171     E(CDIH)=28.691     E(NOE )=79.235     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1306.338        E(kin)=642.821       temperature=801.691    |
 | Etotal =663.517    grad(E)=79.726     E(BOND)=184.435    E(ANGL)=291.653    |
 | E(IMPR)=75.111     E(VDW )=15.158     E(CDIH)=48.660     E(NOE )=48.500     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00211     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1310.937        E(kin)=642.821       temperature=801.691    |
 | Etotal =668.116    grad(E)=79.730     E(BOND)=184.435    E(ANGL)=291.653    |
 | E(IMPR)=75.111     E(VDW )=19.757     E(CDIH)=48.660     E(NOE )=48.500     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1271.035        E(kin)=580.469       temperature=723.929    |
 | Etotal =690.566    grad(E)=77.326     E(BOND)=181.628    E(ANGL)=319.637    |
 | E(IMPR)=62.077     E(VDW )=20.433     E(CDIH)=20.926     E(NOE )=85.865     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.965238     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1277.273        E(kin)=580.469       temperature=723.929    |
 | Etotal =696.804    grad(E)=77.320     E(BOND)=181.628    E(ANGL)=319.637    |
 | E(IMPR)=62.077     E(VDW )=26.670     E(CDIH)=20.926     E(NOE )=85.865     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1205.829        E(kin)=563.395       temperature=702.636    |
 | Etotal =642.434    grad(E)=73.977     E(BOND)=192.292    E(ANGL)=280.577    |
 | E(IMPR)=80.078     E(VDW )=26.169     E(CDIH)=37.237     E(NOE )=26.081     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00377     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1213.625        E(kin)=563.395       temperature=702.636    |
 | Etotal =650.230    grad(E)=73.981     E(BOND)=192.292    E(ANGL)=280.577    |
 | E(IMPR)=80.078     E(VDW )=33.965     E(CDIH)=37.237     E(NOE )=26.081     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1154.397        E(kin)=521.752       temperature=650.700    |
 | Etotal =632.645    grad(E)=75.489     E(BOND)=177.394    E(ANGL)=245.601    |
 | E(IMPR)=79.344     E(VDW )=26.894     E(CDIH)=25.447     E(NOE )=77.964     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00108     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1161.965        E(kin)=521.752       temperature=650.700    |
 | Etotal =640.213    grad(E)=75.497     E(BOND)=177.394    E(ANGL)=245.601    |
 | E(IMPR)=79.344     E(VDW )=34.462     E(CDIH)=25.447     E(NOE )=77.964     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1090.748        E(kin)=450.810       temperature=562.225    |
 | Etotal =639.939    grad(E)=74.029     E(BOND)=184.842    E(ANGL)=283.421    |
 | E(IMPR)=70.421     E(VDW )=25.194     E(CDIH)=18.130     E(NOE )=57.930     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.937041     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1097.284        E(kin)=450.810       temperature=562.225    |
 | Etotal =646.474    grad(E)=74.043     E(BOND)=184.842    E(ANGL)=283.421    |
 | E(IMPR)=70.421     E(VDW )=31.730     E(CDIH)=18.130     E(NOE )=57.930     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1010.666        E(kin)=432.028       temperature=538.802    |
 | Etotal =578.638    grad(E)=75.558     E(BOND)=163.706    E(ANGL)=244.083    |
 | E(IMPR)=59.983     E(VDW )=32.866     E(CDIH)=30.077     E(NOE )=47.922     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.979640     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1019.293        E(kin)=432.028       temperature=538.802    |
 | Etotal =587.264    grad(E)=75.566     E(BOND)=163.706    E(ANGL)=244.083    |
 | E(IMPR)=59.983     E(VDW )=41.493     E(CDIH)=30.077     E(NOE )=47.922     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=906.930         E(kin)=402.731       temperature=502.264    |
 | Etotal =504.199    grad(E)=69.084     E(BOND)=123.984    E(ANGL)=226.144    |
 | E(IMPR)=59.261     E(VDW )=31.143     E(CDIH)=19.823     E(NOE )=43.844     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00453     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=914.680         E(kin)=402.731       temperature=502.264    |
 | Etotal =511.948    grad(E)=69.105     E(BOND)=123.984    E(ANGL)=226.144    |
 | E(IMPR)=59.261     E(VDW )=38.893     E(CDIH)=19.823     E(NOE )=43.844     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=830.326         E(kin)=364.783       temperature=454.938    |
 | Etotal =465.543    grad(E)=65.339     E(BOND)=126.808    E(ANGL)=203.036    |
 | E(IMPR)=54.562     E(VDW )=22.025     E(CDIH)=16.612     E(NOE )=42.500     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01097     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=834.600         E(kin)=364.783       temperature=454.938    |
 | Etotal =469.817    grad(E)=65.332     E(BOND)=126.808    E(ANGL)=203.036    |
 | E(IMPR)=54.562     E(VDW )=26.298     E(CDIH)=16.612     E(NOE )=42.500     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=751.531         E(kin)=320.514       temperature=399.727    |
 | Etotal =431.017    grad(E)=63.437     E(BOND)=117.853    E(ANGL)=174.816    |
 | E(IMPR)=50.139     E(VDW )=22.819     E(CDIH)=17.161     E(NOE )=48.229     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999318     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=754.939         E(kin)=320.514       temperature=399.727    |
 | Etotal =434.425    grad(E)=63.431     E(BOND)=117.853    E(ANGL)=174.816    |
 | E(IMPR)=50.139     E(VDW )=26.227     E(CDIH)=17.161     E(NOE )=48.229     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=703.037         E(kin)=289.420       temperature=360.949    |
 | Etotal =413.616    grad(E)=64.673     E(BOND)=93.973     E(ANGL)=158.929    |
 | E(IMPR)=53.805     E(VDW )=30.580     E(CDIH)=22.920     E(NOE )=53.409     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03128     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=708.199         E(kin)=289.420       temperature=360.949    |
 | Etotal =418.779    grad(E)=64.703     E(BOND)=93.973     E(ANGL)=158.929    |
 | E(IMPR)=53.805     E(VDW )=35.743     E(CDIH)=22.920     E(NOE )=53.409     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=592.758         E(kin)=245.061       temperature=305.626    |
 | Etotal =347.697    grad(E)=55.684     E(BOND)=85.802     E(ANGL)=126.200    |
 | E(IMPR)=44.115     E(VDW )=23.274     E(CDIH)=17.121     E(NOE )=51.185     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01875     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=595.874         E(kin)=245.061       temperature=305.626    |
 | Etotal =350.813    grad(E)=55.708     E(BOND)=85.802     E(ANGL)=126.200    |
 | E(IMPR)=44.115     E(VDW )=26.391     E(CDIH)=17.121     E(NOE )=51.185     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=517.038         E(kin)=194.112       temperature=242.086    |
 | Etotal =322.926    grad(E)=50.599     E(BOND)=79.932     E(ANGL)=129.236    |
 | E(IMPR)=32.000     E(VDW )=16.339     E(CDIH)=13.306     E(NOE )=52.113     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968343     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=517.548         E(kin)=194.112       temperature=242.086    |
 | Etotal =323.436    grad(E)=50.617     E(BOND)=79.932     E(ANGL)=129.236    |
 | E(IMPR)=32.000     E(VDW )=16.849     E(CDIH)=13.306     E(NOE )=52.113     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=428.442         E(kin)=160.337       temperature=199.963    |
 | Etotal =268.106    grad(E)=47.138     E(BOND)=63.606     E(ANGL)=96.329     |
 | E(IMPR)=23.925     E(VDW )=9.928      E(CDIH)=14.342     E(NOE )=59.977     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999815     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=428.196         E(kin)=160.337       temperature=199.963    |
 | Etotal =267.860    grad(E)=47.144     E(BOND)=63.606     E(ANGL)=96.329     |
 | E(IMPR)=23.925     E(VDW )=9.682      E(CDIH)=14.342     E(NOE )=59.977     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=349.823         E(kin)=127.233       temperature=158.678    |
 | Etotal =222.590    grad(E)=39.459     E(BOND)=37.192     E(ANGL)=84.419     |
 | E(IMPR)=18.201     E(VDW )=8.903      E(CDIH)=15.278     E(NOE )=58.597     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05785     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=348.573         E(kin)=127.233       temperature=158.678    |
 | Etotal =221.341    grad(E)=39.445     E(BOND)=37.192     E(ANGL)=84.419     |
 | E(IMPR)=18.201     E(VDW )=7.653      E(CDIH)=15.278     E(NOE )=58.597     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=262.599         E(kin)=80.236        temperature=100.066    |
 | Etotal =182.363    grad(E)=33.270     E(BOND)=34.400     E(ANGL)=55.867     |
 | E(IMPR)=16.725     E(VDW )=4.694      E(CDIH)=12.625     E(NOE )=58.052     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00066     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =129.024    grad(E)=3.238      E(BOND)=4.572      E(ANGL)=23.323     |
 | E(IMPR)=3.768      E(VDW )=27.189     E(CDIH)=12.668     E(NOE )=57.504     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.715    grad(E)=3.074      E(BOND)=4.198      E(ANGL)=22.079     |
 | E(IMPR)=3.856      E(VDW )=25.787     E(CDIH)=11.427     E(NOE )=56.368     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0001 -----------------------
 | Etotal =121.315    grad(E)=1.418      E(BOND)=4.495      E(ANGL)=20.823     |
 | E(IMPR)=3.256      E(VDW )=24.929     E(CDIH)=10.875     E(NOE )=56.936     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.116    grad(E)=1.161      E(BOND)=4.241      E(ANGL)=19.955     |
 | E(IMPR)=3.308      E(VDW )=24.115     E(CDIH)=10.607     E(NOE )=57.890     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.227    grad(E)=1.189      E(BOND)=4.269      E(ANGL)=19.651     |
 | E(IMPR)=3.280      E(VDW )=22.982     E(CDIH)=10.988     E(NOE )=58.057     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.174    grad(E)=1.056      E(BOND)=4.421      E(ANGL)=19.953     |
 | E(IMPR)=3.268      E(VDW )=21.978     E(CDIH)=11.084     E(NOE )=57.469     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.321    grad(E)=1.030      E(BOND)=4.284      E(ANGL)=19.713     |
 | E(IMPR)=3.282      E(VDW )=21.284     E(CDIH)=11.562     E(NOE )=57.197     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.622    grad(E)=1.350      E(BOND)=4.274      E(ANGL)=19.446     |
 | E(IMPR)=3.398      E(VDW )=20.550     E(CDIH)=12.044     E(NOE )=56.910     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.953    grad(E)=0.898      E(BOND)=4.293      E(ANGL)=19.137     |
 | E(IMPR)=3.276      E(VDW )=20.430     E(CDIH)=11.666     E(NOE )=57.150     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.460    grad(E)=0.747      E(BOND)=4.183      E(ANGL)=18.894     |
 | E(IMPR)=3.129      E(VDW )=20.551     E(CDIH)=11.365     E(NOE )=57.339     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.188    grad(E)=0.563      E(BOND)=4.043      E(ANGL)=18.769     |
 | E(IMPR)=3.155      E(VDW )=20.415     E(CDIH)=11.466     E(NOE )=57.341     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.994    grad(E)=0.340      E(BOND)=3.963      E(ANGL)=18.791     |
 | E(IMPR)=3.110      E(VDW )=20.089     E(CDIH)=11.268     E(NOE )=57.773     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.863    grad(E)=0.306      E(BOND)=3.817      E(ANGL)=18.701     |
 | E(IMPR)=3.106      E(VDW )=19.948     E(CDIH)=11.282     E(NOE )=58.009     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.731    grad(E)=0.351      E(BOND)=3.891      E(ANGL)=18.745     |
 | E(IMPR)=3.144      E(VDW )=19.998     E(CDIH)=11.350     E(NOE )=57.602     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.594    grad(E)=0.373      E(BOND)=3.906      E(ANGL)=18.642     |
 | E(IMPR)=3.208      E(VDW )=20.088     E(CDIH)=11.319     E(NOE )=57.432     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.451    grad(E)=0.331      E(BOND)=3.869      E(ANGL)=18.612     |
 | E(IMPR)=3.166      E(VDW )=20.106     E(CDIH)=10.982     E(NOE )=57.716     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0001 -----------------------
 | Etotal =114.319    grad(E)=0.425      E(BOND)=3.906      E(ANGL)=18.838     |
 | E(IMPR)=3.197      E(VDW )=19.986     E(CDIH)=10.988     E(NOE )=57.404     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.168    grad(E)=0.603      E(BOND)=3.881      E(ANGL)=18.958     |
 | E(IMPR)=3.234      E(VDW )=19.976     E(CDIH)=11.190     E(NOE )=56.928     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.939    grad(E)=0.570      E(BOND)=3.915      E(ANGL)=18.829     |
 | E(IMPR)=3.223      E(VDW )=19.799     E(CDIH)=11.248     E(NOE )=56.924     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.736    grad(E)=0.396      E(BOND)=3.870      E(ANGL)=18.652     |
 | E(IMPR)=3.288      E(VDW )=19.500     E(CDIH)=11.516     E(NOE )=56.909     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.634    grad(E)=0.364      E(BOND)=3.855      E(ANGL)=18.544     |
 | E(IMPR)=3.341      E(VDW )=19.376     E(CDIH)=11.615     E(NOE )=56.904     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.484    grad(E)=0.294      E(BOND)=3.925      E(ANGL)=18.450     |
 | E(IMPR)=3.294      E(VDW )=19.491     E(CDIH)=11.306     E(NOE )=57.019     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.405    grad(E)=0.246      E(BOND)=3.864      E(ANGL)=18.450     |
 | E(IMPR)=3.249      E(VDW )=19.497     E(CDIH)=11.301     E(NOE )=57.043     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.326    grad(E)=0.308      E(BOND)=3.842      E(ANGL)=18.488     |
 | E(IMPR)=3.294      E(VDW )=19.480     E(CDIH)=11.235     E(NOE )=56.987     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.252    grad(E)=0.246      E(BOND)=3.834      E(ANGL)=18.504     |
 | E(IMPR)=3.280      E(VDW )=19.390     E(CDIH)=11.162     E(NOE )=57.083     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.166    grad(E)=0.325      E(BOND)=3.755      E(ANGL)=18.478     |
 | E(IMPR)=3.281      E(VDW )=19.204     E(CDIH)=11.265     E(NOE )=57.183     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.095    grad(E)=0.361      E(BOND)=3.786      E(ANGL)=18.471     |
 | E(IMPR)=3.283      E(VDW )=19.065     E(CDIH)=11.228     E(NOE )=57.262     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.932    grad(E)=0.474      E(BOND)=3.763      E(ANGL)=18.278     |
 | E(IMPR)=3.275      E(VDW )=18.858     E(CDIH)=11.139     E(NOE )=57.618     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.824    grad(E)=0.380      E(BOND)=3.721      E(ANGL)=18.225     |
 | E(IMPR)=3.272      E(VDW )=18.745     E(CDIH)=11.020     E(NOE )=57.839     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.665    grad(E)=0.394      E(BOND)=3.682      E(ANGL)=18.262     |
 | E(IMPR)=3.264      E(VDW )=18.535     E(CDIH)=10.788     E(NOE )=58.135     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.508    grad(E)=0.367      E(BOND)=3.643      E(ANGL)=18.452     |
 | E(IMPR)=3.235      E(VDW )=18.347     E(CDIH)=10.526     E(NOE )=58.306     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.284    grad(E)=0.549      E(BOND)=3.694      E(ANGL)=18.159     |
 | E(IMPR)=3.326      E(VDW )=17.962     E(CDIH)=10.801     E(NOE )=58.343     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.035    grad(E)=0.615      E(BOND)=3.754      E(ANGL)=18.215     |
 | E(IMPR)=3.397      E(VDW )=17.548     E(CDIH)=10.682     E(NOE )=58.439     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.791    grad(E)=0.299      E(BOND)=3.762      E(ANGL)=18.253     |
 | E(IMPR)=3.402      E(VDW )=17.318     E(CDIH)=10.551     E(NOE )=58.505     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.654    grad(E)=0.497      E(BOND)=3.747      E(ANGL)=18.486     |
 | E(IMPR)=3.440      E(VDW )=17.218     E(CDIH)=10.530     E(NOE )=58.233     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.424    grad(E)=0.565      E(BOND)=3.650      E(ANGL)=18.566     |
 | E(IMPR)=3.480      E(VDW )=17.011     E(CDIH)=10.494     E(NOE )=58.223     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.297    grad(E)=0.350      E(BOND)=3.635      E(ANGL)=18.633     |
 | E(IMPR)=3.461      E(VDW )=16.930     E(CDIH)=10.356     E(NOE )=58.282     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.152    grad(E)=0.344      E(BOND)=3.641      E(ANGL)=18.476     |
 | E(IMPR)=3.409      E(VDW )=16.931     E(CDIH)=10.453     E(NOE )=58.241     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.993    grad(E)=0.437      E(BOND)=3.664      E(ANGL)=18.168     |
 | E(IMPR)=3.423      E(VDW )=16.904     E(CDIH)=10.595     E(NOE )=58.238     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.789    grad(E)=0.357      E(BOND)=3.657      E(ANGL)=18.036     |
 | E(IMPR)=3.418      E(VDW )=16.767     E(CDIH)=10.642     E(NOE )=58.269     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.103 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.103  E(NOE)=  42.636

 NOEPRI: RMS diff. =   0.085,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.085,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.849154E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.661  Energy=    0.009 C=    1.000 Equil=  -70.065 Delta=   -5.404
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.315  Energy=    0.033 C=    1.000 Equil=  -31.762 Delta=  -10.447
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.698
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.69787     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.366679E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.489
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.488609     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.396
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.396155     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_45.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_45.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    46.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.123128256E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.21341     -0.33852     -0.50295
         ang. mom. [amu A/ps]  :  13050.84195 -25359.48067  -1566.44970
         kin. ener. [Kcal/mol] :     13.27963
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1558.921        E(kin)=779.392       temperature=972.015    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1968.954        E(kin)=808.464       temperature=1008.271   |
 | Etotal =1160.490   grad(E)=59.486     E(BOND)=248.196    E(ANGL)=350.245    |
 | E(IMPR)=78.263     E(VDW )=11.676     E(CDIH)=152.829    E(NOE )=319.282    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1878.607        E(kin)=821.917       temperature=1025.050   |
 | Etotal =1056.690   grad(E)=58.404     E(BOND)=202.187    E(ANGL)=344.878    |
 | E(IMPR)=67.909     E(VDW )=14.913     E(CDIH)=127.675    E(NOE )=299.127    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1820.839        E(kin)=843.783       temperature=1052.319   |
 | Etotal =977.057    grad(E)=57.122     E(BOND)=174.871    E(ANGL)=408.782    |
 | E(IMPR)=80.393     E(VDW )=21.032     E(CDIH)=99.873     E(NOE )=192.105    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1760.224        E(kin)=826.942       temperature=1031.317   |
 | Etotal =933.282    grad(E)=57.747     E(BOND)=212.582    E(ANGL)=318.821    |
 | E(IMPR)=84.100     E(VDW )=22.949     E(CDIH)=112.121    E(NOE )=182.710    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1751.747        E(kin)=811.336       temperature=1011.853   |
 | Etotal =940.411    grad(E)=57.801     E(BOND)=226.617    E(ANGL)=299.382    |
 | E(IMPR)=78.918     E(VDW )=20.301     E(CDIH)=103.691    E(NOE )=211.502    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1693.295        E(kin)=827.905       temperature=1032.517   |
 | Etotal =865.390    grad(E)=52.822     E(BOND)=189.115    E(ANGL)=336.905    |
 | E(IMPR)=75.378     E(VDW )=22.255     E(CDIH)=71.646     E(NOE )=170.091    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1712.719        E(kin)=809.593       temperature=1009.679   |
 | Etotal =903.126    grad(E)=55.500     E(BOND)=194.648    E(ANGL)=330.760    |
 | E(IMPR)=93.817     E(VDW )=23.727     E(CDIH)=94.418     E(NOE )=165.756    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1720.561        E(kin)=811.198       temperature=1011.682   |
 | Etotal =909.363    grad(E)=55.789     E(BOND)=184.560    E(ANGL)=345.778    |
 | E(IMPR)=103.954    E(VDW )=21.792     E(CDIH)=90.786     E(NOE )=162.493    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1726.923        E(kin)=802.871       temperature=1001.297   |
 | Etotal =924.052    grad(E)=54.163     E(BOND)=203.725    E(ANGL)=386.528    |
 | E(IMPR)=68.978     E(VDW )=24.110     E(CDIH)=80.715     E(NOE )=159.996    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1724.117        E(kin)=827.174       temperature=1031.606   |
 | Etotal =896.943    grad(E)=56.982     E(BOND)=216.978    E(ANGL)=334.004    |
 | E(IMPR)=113.455    E(VDW )=24.226     E(CDIH)=76.969     E(NOE )=131.311    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1728.423        E(kin)=847.169       temperature=1056.543   |
 | Etotal =881.254    grad(E)=56.272     E(BOND)=194.431    E(ANGL)=353.675    |
 | E(IMPR)=95.079     E(VDW )=23.024     E(CDIH)=86.423     E(NOE )=128.623    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1693.762        E(kin)=782.914       temperature=976.407    |
 | Etotal =910.848    grad(E)=56.581     E(BOND)=198.658    E(ANGL)=380.887    |
 | E(IMPR)=70.959     E(VDW )=21.472     E(CDIH)=98.431     E(NOE )=140.440    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1702.310        E(kin)=801.873       temperature=1000.052   |
 | Etotal =900.437    grad(E)=55.299     E(BOND)=207.459    E(ANGL)=364.344    |
 | E(IMPR)=87.000     E(VDW )=22.013     E(CDIH)=82.723     E(NOE )=136.897    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1705.823        E(kin)=806.614       temperature=1005.965   |
 | Etotal =899.209    grad(E)=55.457     E(BOND)=194.281    E(ANGL)=385.251    |
 | E(IMPR)=80.518     E(VDW )=20.688     E(CDIH)=81.560     E(NOE )=136.910    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1693.025        E(kin)=801.018       temperature=998.986    |
 | Etotal =892.007    grad(E)=57.721     E(BOND)=221.197    E(ANGL)=379.244    |
 | E(IMPR)=81.340     E(VDW )=20.594     E(CDIH)=71.369     E(NOE )=118.264    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1700.044        E(kin)=773.155       temperature=964.237    |
 | Etotal =926.888    grad(E)=58.407     E(BOND)=215.169    E(ANGL)=394.978    |
 | E(IMPR)=105.271    E(VDW )=20.212     E(CDIH)=81.535     E(NOE )=109.724    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1747.270        E(kin)=832.238       temperature=1037.921   |
 | Etotal =915.033    grad(E)=54.669     E(BOND)=194.942    E(ANGL)=360.614    |
 | E(IMPR)=95.303     E(VDW )=20.711     E(CDIH)=105.536    E(NOE )=137.927    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1735.234        E(kin)=771.495       temperature=962.167    |
 | Etotal =963.738    grad(E)=61.814     E(BOND)=253.941    E(ANGL)=374.979    |
 | E(IMPR)=77.335     E(VDW )=24.657     E(CDIH)=102.977    E(NOE )=129.850    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1711.807        E(kin)=796.081       temperature=992.828    |
 | Etotal =915.726    grad(E)=60.850     E(BOND)=239.155    E(ANGL)=323.269    |
 | E(IMPR)=92.448     E(VDW )=23.282     E(CDIH)=97.387     E(NOE )=140.186    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1728.146        E(kin)=804.590       temperature=1003.440   |
 | Etotal =923.556    grad(E)=56.467     E(BOND)=209.076    E(ANGL)=413.983    |
 | E(IMPR)=75.352     E(VDW )=24.808     E(CDIH)=82.921     E(NOE )=117.416    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1678.669        E(kin)=807.152       temperature=1006.636   |
 | Etotal =871.517    grad(E)=55.568     E(BOND)=184.032    E(ANGL)=395.125    |
 | E(IMPR)=87.990     E(VDW )=24.862     E(CDIH)=60.874     E(NOE )=118.635    |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1681.424        E(kin)=782.665       temperature=976.097    |
 | Etotal =898.759    grad(E)=58.037     E(BOND)=226.174    E(ANGL)=334.310    |
 | E(IMPR)=110.221    E(VDW )=27.557     E(CDIH)=70.351     E(NOE )=130.145    |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1680.388        E(kin)=809.174       temperature=1009.157   |
 | Etotal =871.213    grad(E)=57.448     E(BOND)=244.129    E(ANGL)=329.391    |
 | E(IMPR)=83.335     E(VDW )=25.986     E(CDIH)=71.624     E(NOE )=116.749    |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1629.927        E(kin)=798.040       temperature=995.271    |
 | Etotal =831.887    grad(E)=56.067     E(BOND)=206.735    E(ANGL)=346.493    |
 | E(IMPR)=87.195     E(VDW )=24.273     E(CDIH)=63.547     E(NOE )=103.644    |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1674.748        E(kin)=775.259       temperature=966.860    |
 | Etotal =899.489    grad(E)=56.142     E(BOND)=241.747    E(ANGL)=350.212    |
 | E(IMPR)=99.318     E(VDW )=25.451     E(CDIH)=75.412     E(NOE )=107.348    |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1673.648        E(kin)=771.461       temperature=962.124    |
 | Etotal =902.186    grad(E)=58.987     E(BOND)=212.209    E(ANGL)=365.072    |
 | E(IMPR)=97.915     E(VDW )=30.283     E(CDIH)=78.574     E(NOE )=118.133    |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1697.192        E(kin)=791.790       temperature=987.476    |
 | Etotal =905.402    grad(E)=58.881     E(BOND)=243.646    E(ANGL)=353.766    |
 | E(IMPR)=115.515    E(VDW )=32.788     E(CDIH)=54.777     E(NOE )=104.909    |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1629.634        E(kin)=782.146       temperature=975.449    |
 | Etotal =847.488    grad(E)=58.301     E(BOND)=218.630    E(ANGL)=347.155    |
 | E(IMPR)=107.431    E(VDW )=36.516     E(CDIH)=37.898     E(NOE )=99.857     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1641.748        E(kin)=773.781       temperature=965.017    |
 | Etotal =867.967    grad(E)=58.700     E(BOND)=205.263    E(ANGL)=406.772    |
 | E(IMPR)=80.867     E(VDW )=38.731     E(CDIH)=44.295     E(NOE )=92.040     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1613.566        E(kin)=806.732       temperature=1006.112   |
 | Etotal =806.834    grad(E)=58.302     E(BOND)=215.658    E(ANGL)=328.893    |
 | E(IMPR)=86.969     E(VDW )=40.332     E(CDIH)=54.023     E(NOE )=80.958     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1592.011        E(kin)=798.341       temperature=995.647    |
 | Etotal =793.670    grad(E)=56.785     E(BOND)=206.986    E(ANGL)=343.918    |
 | E(IMPR)=86.398     E(VDW )=39.112     E(CDIH)=86.596     E(NOE )=30.660     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1619.518        E(kin)=796.548       temperature=993.410    |
 | Etotal =822.970    grad(E)=56.069     E(BOND)=222.460    E(ANGL)=349.019    |
 | E(IMPR)=77.420     E(VDW )=38.906     E(CDIH)=101.906    E(NOE )=33.258     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1633.266        E(kin)=777.259       temperature=969.354    |
 | Etotal =856.008    grad(E)=59.225     E(BOND)=206.940    E(ANGL)=382.540    |
 | E(IMPR)=112.136    E(VDW )=38.288     E(CDIH)=72.917     E(NOE )=43.186     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1570.465        E(kin)=804.607       temperature=1003.461   |
 | Etotal =765.858    grad(E)=57.863     E(BOND)=226.403    E(ANGL)=315.700    |
 | E(IMPR)=83.173     E(VDW )=38.498     E(CDIH)=72.066     E(NOE )=30.018     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1563.544        E(kin)=803.723       temperature=1002.359   |
 | Etotal =759.822    grad(E)=56.477     E(BOND)=199.891    E(ANGL)=355.406    |
 | E(IMPR)=78.029     E(VDW )=37.689     E(CDIH)=60.515     E(NOE )=28.292     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1532.353        E(kin)=757.936       temperature=945.256    |
 | Etotal =774.417    grad(E)=58.208     E(BOND)=204.461    E(ANGL)=364.358    |
 | E(IMPR)=83.422     E(VDW )=37.608     E(CDIH)=57.661     E(NOE )=26.907     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1613.941        E(kin)=819.736       temperature=1022.330   |
 | Etotal =794.205    grad(E)=56.266     E(BOND)=194.838    E(ANGL)=367.019    |
 | E(IMPR)=95.151     E(VDW )=38.508     E(CDIH)=77.706     E(NOE )=20.983     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1624.605        E(kin)=791.560       temperature=987.190    |
 | Etotal =833.044    grad(E)=60.372     E(BOND)=233.103    E(ANGL)=361.797    |
 | E(IMPR)=90.297     E(VDW )=42.671     E(CDIH)=78.400     E(NOE )=26.776     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1637.274        E(kin)=805.573       temperature=1004.667   |
 | Etotal =831.701    grad(E)=56.781     E(BOND)=189.365    E(ANGL)=398.055    |
 | E(IMPR)=88.797     E(VDW )=46.063     E(CDIH)=71.324     E(NOE )=38.098     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1655.143        E(kin)=833.145       temperature=1039.053   |
 | Etotal =821.998    grad(E)=55.593     E(BOND)=196.552    E(ANGL)=392.948    |
 | E(IMPR)=73.519     E(VDW )=49.528     E(CDIH)=82.897     E(NOE )=26.554     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1625.362        E(kin)=821.283       temperature=1024.258   |
 | Etotal =804.080    grad(E)=58.350     E(BOND)=228.420    E(ANGL)=341.249    |
 | E(IMPR)=73.809     E(VDW )=50.457     E(CDIH)=78.683     E(NOE )=31.462     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1624.368        E(kin)=812.625       temperature=1013.461   |
 | Etotal =811.742    grad(E)=57.440     E(BOND)=236.136    E(ANGL)=333.180    |
 | E(IMPR)=79.093     E(VDW )=53.164     E(CDIH)=75.814     E(NOE )=34.356     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1620.481        E(kin)=813.937       temperature=1015.097   |
 | Etotal =806.544    grad(E)=56.903     E(BOND)=223.620    E(ANGL)=328.530    |
 | E(IMPR)=101.155    E(VDW )=56.583     E(CDIH)=62.738     E(NOE )=33.918     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1634.549        E(kin)=809.397       temperature=1009.435   |
 | Etotal =825.152    grad(E)=56.975     E(BOND)=212.204    E(ANGL)=371.456    |
 | E(IMPR)=102.244    E(VDW )=58.820     E(CDIH)=59.068     E(NOE )=21.360     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1671.011        E(kin)=769.092       temperature=959.169    |
 | Etotal =901.919    grad(E)=62.147     E(BOND)=235.412    E(ANGL)=432.667    |
 | E(IMPR)=83.952     E(VDW )=60.206     E(CDIH)=64.602     E(NOE )=25.080     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1684.693        E(kin)=772.969       temperature=964.005    |
 | Etotal =911.723    grad(E)=60.142     E(BOND)=215.622    E(ANGL)=427.369    |
 | E(IMPR)=100.404    E(VDW )=61.833     E(CDIH)=79.223     E(NOE )=27.272     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1707.998        E(kin)=798.610       temperature=995.982    |
 | Etotal =909.388    grad(E)=59.359     E(BOND)=239.110    E(ANGL)=397.425    |
 | E(IMPR)=95.184     E(VDW )=60.393     E(CDIH)=79.499     E(NOE )=37.776     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1692.733        E(kin)=799.284       temperature=996.823    |
 | Etotal =893.449    grad(E)=58.649     E(BOND)=216.092    E(ANGL)=412.067    |
 | E(IMPR)=91.499     E(VDW )=61.279     E(CDIH)=87.786     E(NOE )=24.727     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1714.313        E(kin)=787.739       temperature=982.425    |
 | Etotal =926.574    grad(E)=60.299     E(BOND)=230.581    E(ANGL)=442.444    |
 | E(IMPR)=81.111     E(VDW )=59.612     E(CDIH)=75.258     E(NOE )=37.568     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1675.446        E(kin)=782.199       temperature=975.515    |
 | Etotal =893.248    grad(E)=61.058     E(BOND)=254.475    E(ANGL)=365.776    |
 | E(IMPR)=98.823     E(VDW )=54.209     E(CDIH)=81.643     E(NOE )=38.322     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1657.944        E(kin)=793.932       temperature=990.148    |
 | Etotal =864.012    grad(E)=58.463     E(BOND)=210.153    E(ANGL)=382.560    |
 | E(IMPR)=101.120    E(VDW )=45.087     E(CDIH)=89.177     E(NOE )=35.915     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1616.376        E(kin)=781.509       temperature=974.655    |
 | Etotal =834.867    grad(E)=61.142     E(BOND)=227.127    E(ANGL)=373.135    |
 | E(IMPR)=90.898     E(VDW )=37.622     E(CDIH)=93.801     E(NOE )=12.284     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1606.064        E(kin)=771.147       temperature=961.732    |
 | Etotal =834.917    grad(E)=57.776     E(BOND)=214.571    E(ANGL)=386.908    |
 | E(IMPR)=82.877     E(VDW )=33.533     E(CDIH)=89.014     E(NOE )=28.014     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1607.361        E(kin)=834.855       temperature=1041.185   |
 | Etotal =772.506    grad(E)=56.451     E(BOND)=204.321    E(ANGL)=355.141    |
 | E(IMPR)=75.031     E(VDW )=32.008     E(CDIH)=84.503     E(NOE )=21.501     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1648.602        E(kin)=786.678       temperature=981.101    |
 | Etotal =861.924    grad(E)=58.102     E(BOND)=237.867    E(ANGL)=391.140    |
 | E(IMPR)=73.779     E(VDW )=32.477     E(CDIH)=100.893    E(NOE )=25.768     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1687.999        E(kin)=809.670       temperature=1009.775   |
 | Etotal =878.329    grad(E)=57.584     E(BOND)=213.075    E(ANGL)=413.301    |
 | E(IMPR)=98.776     E(VDW )=30.904     E(CDIH)=95.649     E(NOE )=26.624     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1649.974        E(kin)=826.277       temperature=1030.487   |
 | Etotal =823.697    grad(E)=56.828     E(BOND)=231.763    E(ANGL)=344.498    |
 | E(IMPR)=100.850    E(VDW )=32.350     E(CDIH)=92.855     E(NOE )=21.381     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1703.048        E(kin)=799.794       temperature=997.459    |
 | Etotal =903.254    grad(E)=58.262     E(BOND)=207.575    E(ANGL)=424.756    |
 | E(IMPR)=88.292     E(VDW )=34.916     E(CDIH)=102.288    E(NOE )=45.427     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1682.536        E(kin)=792.674       temperature=988.579    |
 | Etotal =889.862    grad(E)=56.881     E(BOND)=202.811    E(ANGL)=430.445    |
 | E(IMPR)=76.979     E(VDW )=37.315     E(CDIH)=102.245    E(NOE )=40.067     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1665.449        E(kin)=802.086       temperature=1000.318   |
 | Etotal =863.363    grad(E)=57.961     E(BOND)=238.023    E(ANGL)=362.770    |
 | E(IMPR)=97.844     E(VDW )=38.605     E(CDIH)=87.475     E(NOE )=38.645     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1655.440        E(kin)=800.514       temperature=998.357    |
 | Etotal =854.926    grad(E)=58.895     E(BOND)=232.790    E(ANGL)=383.596    |
 | E(IMPR)=95.227     E(VDW )=37.622     E(CDIH)=75.934     E(NOE )=29.757     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1677.501        E(kin)=794.237       temperature=990.528    |
 | Etotal =883.265    grad(E)=60.612     E(BOND)=233.402    E(ANGL)=396.798    |
 | E(IMPR)=102.700    E(VDW )=34.533     E(CDIH)=103.724    E(NOE )=12.106     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1649.146        E(kin)=804.055       temperature=1002.773   |
 | Etotal =845.091    grad(E)=59.005     E(BOND)=204.528    E(ANGL)=408.532    |
 | E(IMPR)=93.511     E(VDW )=32.697     E(CDIH)=85.423     E(NOE )=20.399     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1624.091        E(kin)=798.386       temperature=995.703    |
 | Etotal =825.705    grad(E)=58.656     E(BOND)=200.937    E(ANGL)=389.286    |
 | E(IMPR)=96.886     E(VDW )=30.594     E(CDIH)=79.593     E(NOE )=28.408     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1641.761        E(kin)=802.188       temperature=1000.444   |
 | Etotal =839.573    grad(E)=58.294     E(BOND)=232.400    E(ANGL)=383.947    |
 | E(IMPR)=95.964     E(VDW )=26.347     E(CDIH)=75.122     E(NOE )=25.792     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1613.399        E(kin)=774.935       temperature=966.457    |
 | Etotal =838.463    grad(E)=59.141     E(BOND)=253.740    E(ANGL)=358.933    |
 | E(IMPR)=100.961    E(VDW )=24.199     E(CDIH)=79.811     E(NOE )=20.820     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1603.492        E(kin)=808.287       temperature=1008.050   |
 | Etotal =795.205    grad(E)=58.901     E(BOND)=231.334    E(ANGL)=334.009    |
 | E(IMPR)=75.653     E(VDW )=23.225     E(CDIH)=89.870     E(NOE )=41.115     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1644.665        E(kin)=804.494       temperature=1003.321   |
 | Etotal =840.171    grad(E)=57.905     E(BOND)=219.041    E(ANGL)=372.010    |
 | E(IMPR)=121.633    E(VDW )=24.466     E(CDIH)=82.582     E(NOE )=20.439     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1599.329        E(kin)=861.122       temperature=1073.944   |
 | Etotal =738.206    grad(E)=56.038     E(BOND)=227.194    E(ANGL)=313.157    |
 | E(IMPR)=64.492     E(VDW )=24.167     E(CDIH)=78.858     E(NOE )=30.338     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1565.751        E(kin)=796.341       temperature=993.153    |
 | Etotal =769.410    grad(E)=57.934     E(BOND)=197.517    E(ANGL)=364.786    |
 | E(IMPR)=93.498     E(VDW )=26.077     E(CDIH)=69.425     E(NOE )=18.107     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1599.645        E(kin)=827.357       temperature=1031.834   |
 | Etotal =772.288    grad(E)=56.617     E(BOND)=218.384    E(ANGL)=363.893    |
 | E(IMPR)=84.565     E(VDW )=28.281     E(CDIH)=58.841     E(NOE )=18.324     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1628.337        E(kin)=794.323       temperature=990.636    |
 | Etotal =834.013    grad(E)=58.477     E(BOND)=225.877    E(ANGL)=380.243    |
 | E(IMPR)=99.578     E(VDW )=33.079     E(CDIH)=58.896     E(NOE )=36.339     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1693.149        E(kin)=816.917       temperature=1018.813   |
 | Etotal =876.232    grad(E)=60.689     E(BOND)=224.478    E(ANGL)=409.242    |
 | E(IMPR)=109.376    E(VDW )=33.969     E(CDIH)=68.083     E(NOE )=31.085     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1634.063        E(kin)=814.066       temperature=1015.258   |
 | Etotal =819.998    grad(E)=58.504     E(BOND)=203.573    E(ANGL)=415.798    |
 | E(IMPR)=84.981     E(VDW )=37.262     E(CDIH)=49.756     E(NOE )=28.628     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1675.105        E(kin)=803.759       temperature=1002.404   |
 | Etotal =871.345    grad(E)=61.450     E(BOND)=233.846    E(ANGL)=412.656    |
 | E(IMPR)=87.093     E(VDW )=36.560     E(CDIH)=62.433     E(NOE )=38.757     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1699.315        E(kin)=832.830       temperature=1038.660   |
 | Etotal =866.485    grad(E)=59.662     E(BOND)=190.607    E(ANGL)=427.377    |
 | E(IMPR)=89.263     E(VDW )=37.490     E(CDIH)=68.455     E(NOE )=53.293     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1758.871        E(kin)=851.854       temperature=1062.385   |
 | Etotal =907.017    grad(E)=60.766     E(BOND)=233.158    E(ANGL)=405.089    |
 | E(IMPR)=86.762     E(VDW )=40.258     E(CDIH)=85.691     E(NOE )=56.059     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1701.366        E(kin)=852.230       temperature=1062.855   |
 | Etotal =849.135    grad(E)=60.189     E(BOND)=242.908    E(ANGL)=369.349    |
 | E(IMPR)=72.024     E(VDW )=39.658     E(CDIH)=84.767     E(NOE )=40.430     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1718.681        E(kin)=776.308       temperature=968.168    |
 | Etotal =942.373    grad(E)=63.693     E(BOND)=273.675    E(ANGL)=427.616    |
 | E(IMPR)=95.981     E(VDW )=41.009     E(CDIH)=77.718     E(NOE )=26.374     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1670.129        E(kin)=751.267       temperature=936.939    |
 | Etotal =918.862    grad(E)=64.336     E(BOND)=272.280    E(ANGL)=398.442    |
 | E(IMPR)=87.337     E(VDW )=38.701     E(CDIH)=56.435     E(NOE )=65.666     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1686.602        E(kin)=754.748       temperature=941.280    |
 | Etotal =931.854    grad(E)=65.170     E(BOND)=290.063    E(ANGL)=392.305    |
 | E(IMPR)=99.599     E(VDW )=35.557     E(CDIH)=57.777     E(NOE )=56.553     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1688.025        E(kin)=763.711       temperature=952.458    |
 | Etotal =924.314    grad(E)=61.798     E(BOND)=240.764    E(ANGL)=461.379    |
 | E(IMPR)=85.092     E(VDW )=30.817     E(CDIH)=62.017     E(NOE )=44.245     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1710.930        E(kin)=792.925       temperature=988.893    |
 | Etotal =918.005    grad(E)=63.087     E(BOND)=266.011    E(ANGL)=402.696    |
 | E(IMPR)=97.689     E(VDW )=27.046     E(CDIH)=76.168     E(NOE )=48.395     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1723.065        E(kin)=823.514       temperature=1027.041   |
 | Etotal =899.552    grad(E)=59.116     E(BOND)=231.131    E(ANGL)=421.093    |
 | E(IMPR)=119.898    E(VDW )=28.010     E(CDIH)=66.251     E(NOE )=33.169     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1656.319        E(kin)=835.380       temperature=1041.840   |
 | Etotal =820.939    grad(E)=58.431     E(BOND)=241.932    E(ANGL)=372.398    |
 | E(IMPR)=98.631     E(VDW )=23.840     E(CDIH)=65.200     E(NOE )=18.938     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1662.769        E(kin)=811.008       temperature=1011.445   |
 | Etotal =851.760    grad(E)=62.703     E(BOND)=266.284    E(ANGL)=407.195    |
 | E(IMPR)=68.464     E(VDW )=24.497     E(CDIH)=59.382     E(NOE )=25.939     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1666.673        E(kin)=790.070       temperature=985.331    |
 | Etotal =876.603    grad(E)=59.846     E(BOND)=249.840    E(ANGL)=412.453    |
 | E(IMPR)=96.423     E(VDW )=27.381     E(CDIH)=65.595     E(NOE )=24.912     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1688.344        E(kin)=769.159       temperature=959.253    |
 | Etotal =919.185    grad(E)=62.446     E(BOND)=233.987    E(ANGL)=447.183    |
 | E(IMPR)=107.830    E(VDW )=30.648     E(CDIH)=71.271     E(NOE )=28.265     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1693.612        E(kin)=788.722       temperature=983.650    |
 | Etotal =904.890    grad(E)=60.160     E(BOND)=246.418    E(ANGL)=441.186    |
 | E(IMPR)=91.741     E(VDW )=31.851     E(CDIH)=69.038     E(NOE )=24.655     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1688.896        E(kin)=780.460       temperature=973.347    |
 | Etotal =908.436    grad(E)=61.986     E(BOND)=245.381    E(ANGL)=416.055    |
 | E(IMPR)=112.004    E(VDW )=31.441     E(CDIH)=81.594     E(NOE )=21.961     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1666.432        E(kin)=756.086       temperature=942.948    |
 | Etotal =910.346    grad(E)=62.939     E(BOND)=224.582    E(ANGL)=447.523    |
 | E(IMPR)=111.119    E(VDW )=28.463     E(CDIH)=73.341     E(NOE )=25.318     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1654.146        E(kin)=812.951       temperature=1013.868   |
 | Etotal =841.195    grad(E)=60.360     E(BOND)=229.540    E(ANGL)=409.101    |
 | E(IMPR)=75.195     E(VDW )=28.032     E(CDIH)=73.141     E(NOE )=26.186     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1627.804        E(kin)=800.149       temperature=997.902    |
 | Etotal =827.655    grad(E)=61.406     E(BOND)=251.559    E(ANGL)=366.881    |
 | E(IMPR)=101.583    E(VDW )=29.511     E(CDIH)=57.589     E(NOE )=20.531     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1642.545        E(kin)=800.884       temperature=998.818    |
 | Etotal =841.661    grad(E)=61.489     E(BOND)=243.265    E(ANGL)=402.734    |
 | E(IMPR)=83.127     E(VDW )=30.138     E(CDIH)=63.241     E(NOE )=19.157     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1690.494        E(kin)=806.134       temperature=1005.366   |
 | Etotal =884.360    grad(E)=65.143     E(BOND)=276.406    E(ANGL)=387.747    |
 | E(IMPR)=94.850     E(VDW )=32.079     E(CDIH)=70.546     E(NOE )=22.732     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1658.551        E(kin)=754.331       temperature=940.760    |
 | Etotal =904.220    grad(E)=61.242     E(BOND)=251.600    E(ANGL)=402.153    |
 | E(IMPR)=126.575    E(VDW )=31.318     E(CDIH)=74.660     E(NOE )=17.914     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1653.090        E(kin)=786.748       temperature=981.189    |
 | Etotal =866.342    grad(E)=60.597     E(BOND)=234.058    E(ANGL)=405.064    |
 | E(IMPR)=91.406     E(VDW )=33.715     E(CDIH)=92.115     E(NOE )=9.984      |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1681.202        E(kin)=830.479       temperature=1035.727   |
 | Etotal =850.723    grad(E)=61.779     E(BOND)=245.979    E(ANGL)=392.247    |
 | E(IMPR)=88.764     E(VDW )=35.876     E(CDIH)=72.018     E(NOE )=15.839     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1652.198        E(kin)=829.099       temperature=1034.007   |
 | Etotal =823.099    grad(E)=62.586     E(BOND)=240.740    E(ANGL)=373.029    |
 | E(IMPR)=91.484     E(VDW )=38.495     E(CDIH)=55.615     E(NOE )=23.735     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1650.008        E(kin)=857.792       temperature=1069.790   |
 | Etotal =792.217    grad(E)=59.226     E(BOND)=243.783    E(ANGL)=332.549    |
 | E(IMPR)=95.450     E(VDW )=40.253     E(CDIH)=59.603     E(NOE )=20.578     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1645.606        E(kin)=798.830       temperature=996.256    |
 | Etotal =846.776    grad(E)=63.240     E(BOND)=222.878    E(ANGL)=413.840    |
 | E(IMPR)=88.610     E(VDW )=39.488     E(CDIH)=69.067     E(NOE )=12.893     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1646.808        E(kin)=847.528       temperature=1056.990   |
 | Etotal =799.280    grad(E)=60.518     E(BOND)=244.591    E(ANGL)=360.374    |
 | E(IMPR)=81.124     E(VDW )=36.401     E(CDIH)=54.448     E(NOE )=22.342     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1660.586        E(kin)=779.907       temperature=972.656    |
 | Etotal =880.680    grad(E)=62.773     E(BOND)=256.461    E(ANGL)=415.946    |
 | E(IMPR)=82.934     E(VDW )=36.801     E(CDIH)=62.621     E(NOE )=25.916     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1626.341        E(kin)=833.218       temperature=1039.143   |
 | Etotal =793.123    grad(E)=59.260     E(BOND)=242.421    E(ANGL)=361.812    |
 | E(IMPR)=70.739     E(VDW )=40.124     E(CDIH)=60.513     E(NOE )=17.515     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1605.996        E(kin)=781.054       temperature=974.087    |
 | Etotal =824.943    grad(E)=63.190     E(BOND)=275.400    E(ANGL)=358.721    |
 | E(IMPR)=82.355     E(VDW )=42.168     E(CDIH)=53.753     E(NOE )=12.546     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1619.489        E(kin)=817.819       temperature=1019.939   |
 | Etotal =801.670    grad(E)=61.858     E(BOND)=235.769    E(ANGL)=348.642    |
 | E(IMPR)=91.256     E(VDW )=43.549     E(CDIH)=61.618     E(NOE )=20.836     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1642.836        E(kin)=786.717       temperature=981.150    |
 | Etotal =856.119    grad(E)=62.889     E(BOND)=263.641    E(ANGL)=341.382    |
 | E(IMPR)=112.053    E(VDW )=44.504     E(CDIH)=59.983     E(NOE )=34.556     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1665.315        E(kin)=808.777       temperature=1008.662   |
 | Etotal =856.538    grad(E)=61.843     E(BOND)=252.209    E(ANGL)=402.271    |
 | E(IMPR)=72.219     E(VDW )=43.530     E(CDIH)=60.059     E(NOE )=26.250     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1655.744        E(kin)=797.601       temperature=994.724    |
 | Etotal =858.143    grad(E)=63.113     E(BOND)=244.296    E(ANGL)=370.091    |
 | E(IMPR)=90.662     E(VDW )=43.079     E(CDIH)=78.730     E(NOE )=31.286     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1686.754        E(kin)=807.703       temperature=1007.322   |
 | Etotal =879.052    grad(E)=60.995     E(BOND)=249.965    E(ANGL)=394.000    |
 | E(IMPR)=108.622    E(VDW )=41.625     E(CDIH)=71.787     E(NOE )=13.052     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1693.215        E(kin)=817.852       temperature=1019.980   |
 | Etotal =875.363    grad(E)=60.583     E(BOND)=239.853    E(ANGL)=393.305    |
 | E(IMPR)=107.713    E(VDW )=43.001     E(CDIH)=68.964     E(NOE )=22.528     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1725.285        E(kin)=817.995       temperature=1020.158   |
 | Etotal =907.290    grad(E)=65.290     E(BOND)=263.698    E(ANGL)=393.604    |
 | E(IMPR)=111.062    E(VDW )=42.793     E(CDIH)=67.231     E(NOE )=28.902     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1687.417        E(kin)=820.277       temperature=1023.005   |
 | Etotal =867.140    grad(E)=63.188     E(BOND)=248.869    E(ANGL)=384.531    |
 | E(IMPR)=97.815     E(VDW )=43.719     E(CDIH)=68.585     E(NOE )=23.621     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1665.352        E(kin)=822.079       temperature=1025.252   |
 | Etotal =843.273    grad(E)=61.974     E(BOND)=254.990    E(ANGL)=365.627    |
 | E(IMPR)=90.632     E(VDW )=45.171     E(CDIH)=67.755     E(NOE )=19.099     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1668.724        E(kin)=806.570       temperature=1005.909   |
 | Etotal =862.154    grad(E)=60.648     E(BOND)=234.745    E(ANGL)=365.739    |
 | E(IMPR)=103.463    E(VDW )=45.707     E(CDIH)=85.964     E(NOE )=26.536     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1698.387        E(kin)=794.997       temperature=991.476    |
 | Etotal =903.390    grad(E)=65.400     E(BOND)=296.361    E(ANGL)=382.815    |
 | E(IMPR)=80.285     E(VDW )=45.410     E(CDIH)=82.437     E(NOE )=16.082     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1671.263        E(kin)=825.519       temperature=1029.542   |
 | Etotal =845.743    grad(E)=63.250     E(BOND)=258.598    E(ANGL)=377.068    |
 | E(IMPR)=81.736     E(VDW )=43.626     E(CDIH)=56.976     E(NOE )=27.738     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1661.586        E(kin)=835.170       temperature=1041.578   |
 | Etotal =826.416    grad(E)=60.714     E(BOND)=229.276    E(ANGL)=390.308    |
 | E(IMPR)=83.989     E(VDW )=43.471     E(CDIH)=54.587     E(NOE )=24.785     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1681.905        E(kin)=847.068       temperature=1056.416   |
 | Etotal =834.837    grad(E)=63.350     E(BOND)=247.158    E(ANGL)=359.697    |
 | E(IMPR)=86.092     E(VDW )=41.792     E(CDIH)=78.705     E(NOE )=21.393     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1676.027        E(kin)=733.247       temperature=914.465    |
 | Etotal =942.780    grad(E)=67.796     E(BOND)=286.736    E(ANGL)=419.781    |
 | E(IMPR)=90.967     E(VDW )=42.931     E(CDIH)=78.138     E(NOE )=24.226     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1677.231        E(kin)=770.478       temperature=960.897    |
 | Etotal =906.753    grad(E)=67.538     E(BOND)=284.572    E(ANGL)=374.236    |
 | E(IMPR)=114.196    E(VDW )=46.925     E(CDIH)=60.254     E(NOE )=26.570     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1647.508        E(kin)=775.459       temperature=967.110    |
 | Etotal =872.050    grad(E)=66.778     E(BOND)=263.460    E(ANGL)=399.365    |
 | E(IMPR)=81.535     E(VDW )=51.942     E(CDIH)=58.226     E(NOE )=17.521     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1649.778        E(kin)=784.579       temperature=978.483    |
 | Etotal =865.199    grad(E)=63.269     E(BOND)=224.604    E(ANGL)=417.482    |
 | E(IMPR)=91.079     E(VDW )=54.764     E(CDIH)=52.115     E(NOE )=25.155     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1659.709        E(kin)=798.518       temperature=995.868    |
 | Etotal =861.190    grad(E)=64.668     E(BOND)=255.354    E(ANGL)=364.181    |
 | E(IMPR)=87.070     E(VDW )=57.128     E(CDIH)=65.132     E(NOE )=32.326     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1669.115        E(kin)=782.790       temperature=976.252    |
 | Etotal =886.325    grad(E)=65.803     E(BOND)=301.504    E(ANGL)=370.100    |
 | E(IMPR)=84.391     E(VDW )=52.238     E(CDIH)=58.531     E(NOE )=19.562     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1647.849        E(kin)=783.654       temperature=977.330    |
 | Etotal =864.195    grad(E)=64.079     E(BOND)=260.069    E(ANGL)=378.741    |
 | E(IMPR)=92.942     E(VDW )=50.847     E(CDIH)=56.176     E(NOE )=25.419     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1668.641        E(kin)=796.075       temperature=992.821    |
 | Etotal =872.566    grad(E)=67.785     E(BOND)=293.346    E(ANGL)=377.274    |
 | E(IMPR)=57.637     E(VDW )=46.769     E(CDIH)=74.968     E(NOE )=22.572     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1654.801        E(kin)=836.160       temperature=1042.813   |
 | Etotal =818.641    grad(E)=63.231     E(BOND)=223.502    E(ANGL)=361.251    |
 | E(IMPR)=88.642     E(VDW )=42.038     E(CDIH)=68.673     E(NOE )=34.534     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1626.190        E(kin)=802.943       temperature=1001.386   |
 | Etotal =823.247    grad(E)=66.187     E(BOND)=281.936    E(ANGL)=358.342    |
 | E(IMPR)=68.831     E(VDW )=37.363     E(CDIH)=56.851     E(NOE )=19.924     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1607.579        E(kin)=811.289       temperature=1011.794   |
 | Etotal =796.291    grad(E)=63.285     E(BOND)=265.375    E(ANGL)=358.505    |
 | E(IMPR)=62.935     E(VDW )=32.702     E(CDIH)=54.476     E(NOE )=22.296     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1620.259        E(kin)=838.237       temperature=1045.403   |
 | Etotal =782.022    grad(E)=65.996     E(BOND)=267.986    E(ANGL)=333.918    |
 | E(IMPR)=65.308     E(VDW )=27.726     E(CDIH)=67.609     E(NOE )=19.475     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1616.947        E(kin)=776.091       temperature=967.898    |
 | Etotal =840.856    grad(E)=65.039     E(BOND)=273.602    E(ANGL)=382.783    |
 | E(IMPR)=78.683     E(VDW )=25.214     E(CDIH)=63.468     E(NOE )=17.105     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1611.932        E(kin)=790.665       temperature=986.074    |
 | Etotal =821.267    grad(E)=64.868     E(BOND)=271.874    E(ANGL)=375.385    |
 | E(IMPR)=65.653     E(VDW )=28.120     E(CDIH)=54.751     E(NOE )=25.484     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1608.374        E(kin)=824.511       temperature=1028.284   |
 | Etotal =783.864    grad(E)=62.527     E(BOND)=228.103    E(ANGL)=374.605    |
 | E(IMPR)=73.981     E(VDW )=28.718     E(CDIH)=48.502     E(NOE )=29.954     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1608.709        E(kin)=797.932       temperature=995.137    |
 | Etotal =810.777    grad(E)=63.266     E(BOND)=248.235    E(ANGL)=385.458    |
 | E(IMPR)=93.057     E(VDW )=27.705     E(CDIH)=43.897     E(NOE )=12.425     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1591.346        E(kin)=788.079       temperature=982.849    |
 | Etotal =803.267    grad(E)=64.728     E(BOND)=283.336    E(ANGL)=357.013    |
 | E(IMPR)=70.518     E(VDW )=30.342     E(CDIH)=38.094     E(NOE )=23.964     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1579.105        E(kin)=796.911       temperature=993.863    |
 | Etotal =782.194    grad(E)=61.809     E(BOND)=245.463    E(ANGL)=378.400    |
 | E(IMPR)=68.401     E(VDW )=32.533     E(CDIH)=38.026     E(NOE )=19.372     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1625.366        E(kin)=807.594       temperature=1007.187   |
 | Etotal =817.772    grad(E)=65.110     E(BOND)=270.944    E(ANGL)=360.385    |
 | E(IMPR)=64.375     E(VDW )=35.390     E(CDIH)=59.089     E(NOE )=27.589     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1640.421        E(kin)=786.252       temperature=980.570    |
 | Etotal =854.169    grad(E)=63.512     E(BOND)=269.786    E(ANGL)=388.057    |
 | E(IMPR)=82.423     E(VDW )=37.365     E(CDIH)=59.570     E(NOE )=16.969     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1652.861        E(kin)=786.539       temperature=980.927    |
 | Etotal =866.322    grad(E)=65.043     E(BOND)=252.450    E(ANGL)=412.175    |
 | E(IMPR)=86.090     E(VDW )=34.692     E(CDIH)=51.386     E(NOE )=29.530     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1638.708        E(kin)=834.743       temperature=1041.046   |
 | Etotal =803.965    grad(E)=63.740     E(BOND)=242.673    E(ANGL)=359.118    |
 | E(IMPR)=82.312     E(VDW )=35.377     E(CDIH)=45.336     E(NOE )=39.150     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1590.644        E(kin)=861.598       temperature=1074.537   |
 | Etotal =729.046    grad(E)=63.189     E(BOND)=242.371    E(ANGL)=327.265    |
 | E(IMPR)=64.819     E(VDW )=33.370     E(CDIH)=34.308     E(NOE )=26.913     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1602.123        E(kin)=832.161       temperature=1037.826   |
 | Etotal =769.961    grad(E)=62.278     E(BOND)=254.229    E(ANGL)=355.384    |
 | E(IMPR)=68.636     E(VDW )=25.210     E(CDIH)=45.822     E(NOE )=20.680     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1600.222        E(kin)=818.972       temperature=1021.377   |
 | Etotal =781.250    grad(E)=62.680     E(BOND)=239.681    E(ANGL)=379.733    |
 | E(IMPR)=62.211     E(VDW )=20.547     E(CDIH)=49.023     E(NOE )=30.055     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1593.677        E(kin)=790.434       temperature=985.786    |
 | Etotal =803.243    grad(E)=66.252     E(BOND)=283.529    E(ANGL)=359.139    |
 | E(IMPR)=74.695     E(VDW )=19.275     E(CDIH)=49.629     E(NOE )=16.976     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1564.803        E(kin)=804.700       temperature=1003.577   |
 | Etotal =760.103    grad(E)=62.013     E(BOND)=256.720    E(ANGL)=364.537    |
 | E(IMPR)=66.110     E(VDW )=17.452     E(CDIH)=39.447     E(NOE )=15.837     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1542.443        E(kin)=763.345       temperature=952.002    |
 | Etotal =779.098    grad(E)=65.514     E(BOND)=282.200    E(ANGL)=334.129    |
 | E(IMPR)=89.423     E(VDW )=17.791     E(CDIH)=35.381     E(NOE )=20.174     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1575.456        E(kin)=789.013       temperature=984.013    |
 | Etotal =786.443    grad(E)=60.687     E(BOND)=233.616    E(ANGL)=398.559    |
 | E(IMPR)=71.855     E(VDW )=18.315     E(CDIH)=46.971     E(NOE )=17.127     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1609.113        E(kin)=779.655       temperature=972.342    |
 | Etotal =829.458    grad(E)=63.968     E(BOND)=235.980    E(ANGL)=403.536    |
 | E(IMPR)=107.334    E(VDW )=18.202     E(CDIH)=46.118     E(NOE )=18.289     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1565.168        E(kin)=820.456       temperature=1023.228   |
 | Etotal =744.712    grad(E)=59.107     E(BOND)=218.958    E(ANGL)=351.232    |
 | E(IMPR)=95.277     E(VDW )=17.854     E(CDIH)=44.833     E(NOE )=16.556     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1567.894        E(kin)=770.004       temperature=960.306    |
 | Etotal =797.891    grad(E)=64.165     E(BOND)=249.456    E(ANGL)=379.824    |
 | E(IMPR)=74.750     E(VDW )=16.209     E(CDIH)=59.319     E(NOE )=18.332     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1576.777        E(kin)=823.146       temperature=1026.582   |
 | Etotal =753.631    grad(E)=61.187     E(BOND)=237.323    E(ANGL)=348.445    |
 | E(IMPR)=75.403     E(VDW )=18.142     E(CDIH)=60.826     E(NOE )=13.493     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1612.524        E(kin)=814.899       temperature=1016.297   |
 | Etotal =797.625    grad(E)=62.239     E(BOND)=253.040    E(ANGL)=356.658    |
 | E(IMPR)=92.686     E(VDW )=21.685     E(CDIH)=56.592     E(NOE )=16.965     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1579.628        E(kin)=833.284       temperature=1039.226   |
 | Etotal =746.344    grad(E)=60.823     E(BOND)=275.042    E(ANGL)=318.157    |
 | E(IMPR)=64.263     E(VDW )=23.806     E(CDIH)=57.137     E(NOE )=7.939      |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1584.706        E(kin)=809.328       temperature=1009.349   |
 | Etotal =775.378    grad(E)=61.074     E(BOND)=224.230    E(ANGL)=376.327    |
 | E(IMPR)=73.811     E(VDW )=25.053     E(CDIH)=46.954     E(NOE )=29.004     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1557.696        E(kin)=820.224       temperature=1022.938   |
 | Etotal =737.472    grad(E)=58.795     E(BOND)=232.419    E(ANGL)=354.954    |
 | E(IMPR)=64.823     E(VDW )=22.865     E(CDIH)=47.449     E(NOE )=14.962     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1601.273        E(kin)=811.547       temperature=1012.117   |
 | Etotal =789.726    grad(E)=61.487     E(BOND)=240.797    E(ANGL)=364.131    |
 | E(IMPR)=72.000     E(VDW )=21.853     E(CDIH)=68.901     E(NOE )=22.044     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1608.538        E(kin)=772.183       temperature=963.024    |
 | Etotal =836.355    grad(E)=64.492     E(BOND)=254.255    E(ANGL)=392.298    |
 | E(IMPR)=85.616     E(VDW )=20.928     E(CDIH)=57.809     E(NOE )=25.450     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1596.104        E(kin)=810.921       temperature=1011.335   |
 | Etotal =785.184    grad(E)=61.330     E(BOND)=243.937    E(ANGL)=362.767    |
 | E(IMPR)=91.792     E(VDW )=17.982     E(CDIH)=44.455     E(NOE )=24.251     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1573.650        E(kin)=773.687       temperature=964.900    |
 | Etotal =799.963    grad(E)=65.980     E(BOND)=269.919    E(ANGL)=356.184    |
 | E(IMPR)=91.296     E(VDW )=15.908     E(CDIH)=41.299     E(NOE )=25.357     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1574.123        E(kin)=794.740       temperature=991.156    |
 | Etotal =779.383    grad(E)=60.452     E(BOND)=223.684    E(ANGL)=383.915    |
 | E(IMPR)=80.503     E(VDW )=15.042     E(CDIH)=48.194     E(NOE )=28.045     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1594.064        E(kin)=857.760       temperature=1069.751   |
 | Etotal =736.304    grad(E)=64.306     E(BOND)=241.435    E(ANGL)=342.121    |
 | E(IMPR)=77.454     E(VDW )=14.375     E(CDIH)=46.443     E(NOE )=14.476     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1571.163        E(kin)=778.250       temperature=970.590    |
 | Etotal =792.913    grad(E)=62.737     E(BOND)=245.636    E(ANGL)=358.853    |
 | E(IMPR)=109.412    E(VDW )=15.654     E(CDIH)=42.153     E(NOE )=21.205     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1552.650        E(kin)=779.440       temperature=972.074    |
 | Etotal =773.211    grad(E)=61.291     E(BOND)=234.464    E(ANGL)=389.375    |
 | E(IMPR)=74.768     E(VDW )=16.207     E(CDIH)=33.870     E(NOE )=24.527     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1620.683        E(kin)=808.461       temperature=1008.268   |
 | Etotal =812.222    grad(E)=63.616     E(BOND)=254.099    E(ANGL)=395.540    |
 | E(IMPR)=88.507     E(VDW )=19.094     E(CDIH)=39.331     E(NOE )=15.651     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1607.284        E(kin)=819.430       temperature=1021.947   |
 | Etotal =787.854    grad(E)=61.994     E(BOND)=269.091    E(ANGL)=368.691    |
 | E(IMPR)=72.603     E(VDW )=19.763     E(CDIH)=28.858     E(NOE )=28.849     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1644.205        E(kin)=777.484       temperature=969.635    |
 | Etotal =866.721    grad(E)=63.184     E(BOND)=268.165    E(ANGL)=397.485    |
 | E(IMPR)=122.460    E(VDW )=18.704     E(CDIH)=28.766     E(NOE )=31.140     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1583.997        E(kin)=841.863       temperature=1049.924   |
 | Etotal =742.134    grad(E)=60.865     E(BOND)=238.881    E(ANGL)=357.783    |
 | E(IMPR)=73.888     E(VDW )=19.339     E(CDIH)=33.236     E(NOE )=19.007     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1553.807        E(kin)=798.060       temperature=995.296    |
 | Etotal =755.747    grad(E)=62.652     E(BOND)=227.780    E(ANGL)=390.440    |
 | E(IMPR)=65.415     E(VDW )=22.360     E(CDIH)=29.068     E(NOE )=20.685     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1561.435        E(kin)=796.744       temperature=993.655    |
 | Etotal =764.691    grad(E)=58.462     E(BOND)=216.991    E(ANGL)=389.342    |
 | E(IMPR)=74.772     E(VDW )=21.822     E(CDIH)=31.956     E(NOE )=29.808     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1584.657        E(kin)=844.303       temperature=1052.969   |
 | Etotal =740.353    grad(E)=62.257     E(BOND)=228.794    E(ANGL)=339.470    |
 | E(IMPR)=81.397     E(VDW )=23.708     E(CDIH)=44.556     E(NOE )=22.428     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1559.605        E(kin)=797.577       temperature=994.693    |
 | Etotal =762.029    grad(E)=60.646     E(BOND)=245.913    E(ANGL)=364.694    |
 | E(IMPR)=75.567     E(VDW )=22.346     E(CDIH)=39.605     E(NOE )=13.904     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1574.076        E(kin)=769.824       temperature=960.082    |
 | Etotal =804.252    grad(E)=63.440     E(BOND)=269.934    E(ANGL)=388.751    |
 | E(IMPR)=75.322     E(VDW )=23.901     E(CDIH)=25.571     E(NOE )=20.773     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1560.925        E(kin)=799.103       temperature=996.598    |
 | Etotal =761.822    grad(E)=63.255     E(BOND)=223.163    E(ANGL)=400.667    |
 | E(IMPR)=72.978     E(VDW )=26.834     E(CDIH)=24.272     E(NOE )=13.908     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1585.154        E(kin)=775.552       temperature=967.225    |
 | Etotal =809.603    grad(E)=61.783     E(BOND)=251.178    E(ANGL)=391.002    |
 | E(IMPR)=92.392     E(VDW )=25.390     E(CDIH)=31.345     E(NOE )=18.295     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1621.614        E(kin)=791.789       temperature=987.475    |
 | Etotal =829.825    grad(E)=63.522     E(BOND)=266.025    E(ANGL)=398.357    |
 | E(IMPR)=90.532     E(VDW )=24.464     E(CDIH)=31.261     E(NOE )=19.185     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1610.871        E(kin)=833.009       temperature=1038.883   |
 | Etotal =777.862    grad(E)=64.497     E(BOND)=259.731    E(ANGL)=365.689    |
 | E(IMPR)=73.760     E(VDW )=24.287     E(CDIH)=34.008     E(NOE )=20.387     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1593.871        E(kin)=796.413       temperature=993.243    |
 | Etotal =797.457    grad(E)=61.250     E(BOND)=249.444    E(ANGL)=393.096    |
 | E(IMPR)=77.472     E(VDW )=21.701     E(CDIH)=37.323     E(NOE )=18.421     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1604.519        E(kin)=818.085       temperature=1020.271   |
 | Etotal =786.434    grad(E)=62.635     E(BOND)=269.514    E(ANGL)=347.574    |
 | E(IMPR)=98.165     E(VDW )=21.801     E(CDIH)=34.501     E(NOE )=14.879     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1598.140        E(kin)=810.602       temperature=1010.938   |
 | Etotal =787.538    grad(E)=63.574     E(BOND)=261.544    E(ANGL)=361.239    |
 | E(IMPR)=95.960     E(VDW )=22.046     E(CDIH)=32.771     E(NOE )=13.978     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1611.660        E(kin)=821.679       temperature=1024.753   |
 | Etotal =789.981    grad(E)=61.837     E(BOND)=273.803    E(ANGL)=362.071    |
 | E(IMPR)=73.972     E(VDW )=22.277     E(CDIH)=39.560     E(NOE )=18.298     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1594.630        E(kin)=781.841       temperature=975.068    |
 | Etotal =812.789    grad(E)=64.472     E(BOND)=263.930    E(ANGL)=399.258    |
 | E(IMPR)=76.565     E(VDW )=20.205     E(CDIH)=38.249     E(NOE )=14.583     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1584.388        E(kin)=794.543       temperature=990.910    |
 | Etotal =789.845    grad(E)=62.727     E(BOND)=241.154    E(ANGL)=401.391    |
 | E(IMPR)=82.072     E(VDW )=18.899     E(CDIH)=32.641     E(NOE )=13.689     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1570.522        E(kin)=807.433       temperature=1006.986   |
 | Etotal =763.089    grad(E)=61.985     E(BOND)=237.679    E(ANGL)=359.305    |
 | E(IMPR)=78.427     E(VDW )=21.097     E(CDIH)=35.468     E(NOE )=31.114     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1603.990        E(kin)=806.291       temperature=1005.561   |
 | Etotal =797.699    grad(E)=66.622     E(BOND)=300.931    E(ANGL)=342.833    |
 | E(IMPR)=71.142     E(VDW )=20.462     E(CDIH)=46.556     E(NOE )=15.775     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1606.682        E(kin)=802.121       temperature=1000.360   |
 | Etotal =804.561    grad(E)=63.817     E(BOND)=276.916    E(ANGL)=359.369    |
 | E(IMPR)=85.221     E(VDW )=16.237     E(CDIH)=50.581     E(NOE )=16.238     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1573.216        E(kin)=803.855       temperature=1002.524   |
 | Etotal =769.361    grad(E)=64.172     E(BOND)=250.428    E(ANGL)=352.674    |
 | E(IMPR)=79.667     E(VDW )=15.678     E(CDIH)=54.519     E(NOE )=16.396     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1580.287        E(kin)=827.969       temperature=1032.598   |
 | Etotal =752.318    grad(E)=62.675     E(BOND)=230.490    E(ANGL)=361.440    |
 | E(IMPR)=77.007     E(VDW )=15.192     E(CDIH)=50.442     E(NOE )=17.746     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1584.320        E(kin)=776.262       temperature=968.111    |
 | Etotal =808.059    grad(E)=66.591     E(BOND)=258.534    E(ANGL)=410.558    |
 | E(IMPR)=62.718     E(VDW )=13.793     E(CDIH)=44.025     E(NOE )=18.430     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1571.563        E(kin)=793.309       temperature=989.372    |
 | Etotal =778.253    grad(E)=65.009     E(BOND)=263.082    E(ANGL)=366.891    |
 | E(IMPR)=66.212     E(VDW )=13.809     E(CDIH)=44.536     E(NOE )=23.723     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1592.867        E(kin)=760.485       temperature=948.435    |
 | Etotal =832.383    grad(E)=66.648     E(BOND)=270.920    E(ANGL)=413.614    |
 | E(IMPR)=77.954     E(VDW )=14.004     E(CDIH)=42.332     E(NOE )=13.559     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1601.104        E(kin)=797.829       temperature=995.008    |
 | Etotal =803.275    grad(E)=66.254     E(BOND)=292.163    E(ANGL)=356.139    |
 | E(IMPR)=84.845     E(VDW )=15.814     E(CDIH)=41.851     E(NOE )=12.463     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1581.436        E(kin)=763.314       temperature=951.962    |
 | Etotal =818.122    grad(E)=67.342     E(BOND)=311.740    E(ANGL)=347.886    |
 | E(IMPR)=67.498     E(VDW )=16.632     E(CDIH)=51.648     E(NOE )=22.719     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1615.752        E(kin)=786.904       temperature=981.384    |
 | Etotal =828.848    grad(E)=67.822     E(BOND)=261.555    E(ANGL)=402.337    |
 | E(IMPR)=77.017     E(VDW )=18.137     E(CDIH)=50.916     E(NOE )=18.886     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1601.926        E(kin)=776.814       temperature=968.800    |
 | Etotal =825.112    grad(E)=67.930     E(BOND)=309.738    E(ANGL)=377.135    |
 | E(IMPR)=58.364     E(VDW )=17.853     E(CDIH)=45.050     E(NOE )=16.973     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1616.135        E(kin)=786.625       temperature=981.035    |
 | Etotal =829.510    grad(E)=69.993     E(BOND)=304.304    E(ANGL)=378.535    |
 | E(IMPR)=74.410     E(VDW )=17.922     E(CDIH)=42.020     E(NOE )=12.318     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1604.426        E(kin)=796.927       temperature=993.883    |
 | Etotal =807.499    grad(E)=66.783     E(BOND)=276.127    E(ANGL)=354.204    |
 | E(IMPR)=80.568     E(VDW )=19.420     E(CDIH)=46.398     E(NOE )=30.783     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1612.671        E(kin)=817.995       temperature=1020.158   |
 | Etotal =794.676    grad(E)=65.319     E(BOND)=279.109    E(ANGL)=355.816    |
 | E(IMPR)=84.680     E(VDW )=19.909     E(CDIH)=38.533     E(NOE )=16.629     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1584.861        E(kin)=772.865       temperature=963.875    |
 | Etotal =811.996    grad(E)=65.323     E(BOND)=254.412    E(ANGL)=405.039    |
 | E(IMPR)=77.819     E(VDW )=21.434     E(CDIH)=36.474     E(NOE )=16.818     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1604.131        E(kin)=761.350       temperature=949.514    |
 | Etotal =842.780    grad(E)=69.511     E(BOND)=284.989    E(ANGL)=416.237    |
 | E(IMPR)=67.460     E(VDW )=22.172     E(CDIH)=38.357     E(NOE )=13.566     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1603.722        E(kin)=830.993       temperature=1036.368   |
 | Etotal =772.729    grad(E)=67.014     E(BOND)=268.453    E(ANGL)=344.023    |
 | E(IMPR)=66.142     E(VDW )=22.847     E(CDIH)=41.328     E(NOE )=29.937     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1610.793        E(kin)=821.693       temperature=1024.771   |
 | Etotal =789.100    grad(E)=65.888     E(BOND)=230.051    E(ANGL)=410.066    |
 | E(IMPR)=59.019     E(VDW )=22.707     E(CDIH)=44.540     E(NOE )=22.716     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1597.719        E(kin)=799.301       temperature=996.844    |
 | Etotal =798.418    grad(E)=66.659     E(BOND)=250.118    E(ANGL)=383.640    |
 | E(IMPR)=83.987     E(VDW )=21.886     E(CDIH)=42.675     E(NOE )=16.113     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1590.314        E(kin)=840.231       temperature=1047.889   |
 | Etotal =750.083    grad(E)=63.647     E(BOND)=236.691    E(ANGL)=366.099    |
 | E(IMPR)=62.777     E(VDW )=21.836     E(CDIH)=45.651     E(NOE )=17.029     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1617.667        E(kin)=847.460       temperature=1056.905   |
 | Etotal =770.207    grad(E)=65.017     E(BOND)=258.201    E(ANGL)=349.426    |
 | E(IMPR)=78.144     E(VDW )=20.631     E(CDIH)=50.219     E(NOE )=13.585     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1601.540        E(kin)=804.612       temperature=1003.468   |
 | Etotal =796.928    grad(E)=65.697     E(BOND)=282.594    E(ANGL)=345.673    |
 | E(IMPR)=85.986     E(VDW )=19.535     E(CDIH)=45.736     E(NOE )=17.403     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1616.612        E(kin)=796.742       temperature=993.652    |
 | Etotal =819.870    grad(E)=67.480     E(BOND)=278.094    E(ANGL)=360.105    |
 | E(IMPR)=90.437     E(VDW )=20.542     E(CDIH)=38.906     E(NOE )=31.787     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1608.362        E(kin)=791.494       temperature=987.107    |
 | Etotal =816.868    grad(E)=68.280     E(BOND)=285.862    E(ANGL)=384.899    |
 | E(IMPR)=69.031     E(VDW )=22.350     E(CDIH)=42.123     E(NOE )=12.604     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1587.896        E(kin)=820.689       temperature=1023.518   |
 | Etotal =767.207    grad(E)=66.315     E(BOND)=256.475    E(ANGL)=356.856    |
 | E(IMPR)=75.657     E(VDW )=23.837     E(CDIH)=40.437     E(NOE )=13.944     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1597.744        E(kin)=799.793       temperature=997.458    |
 | Etotal =797.950    grad(E)=67.206     E(BOND)=281.596    E(ANGL)=371.634    |
 | E(IMPR)=64.761     E(VDW )=24.200     E(CDIH)=37.884     E(NOE )=17.875     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1592.660        E(kin)=808.741       temperature=1008.617   |
 | Etotal =783.919    grad(E)=64.422     E(BOND)=255.560    E(ANGL)=358.012    |
 | E(IMPR)=80.030     E(VDW )=26.034     E(CDIH)=41.656     E(NOE )=22.626     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1612.607        E(kin)=793.293       temperature=989.351    |
 | Etotal =819.314    grad(E)=64.129     E(BOND)=260.674    E(ANGL)=374.530    |
 | E(IMPR)=82.989     E(VDW )=24.549     E(CDIH)=51.018     E(NOE )=25.553     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1630.567        E(kin)=777.469       temperature=969.616    |
 | Etotal =853.098    grad(E)=66.550     E(BOND)=274.011    E(ANGL)=407.587    |
 | E(IMPR)=84.397     E(VDW )=21.815     E(CDIH)=46.170     E(NOE )=19.119     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1667.224        E(kin)=807.823       temperature=1007.472   |
 | Etotal =859.401    grad(E)=67.393     E(BOND)=299.117    E(ANGL)=371.754    |
 | E(IMPR)=97.874     E(VDW )=19.782     E(CDIH)=50.123     E(NOE )=20.751     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1627.411        E(kin)=786.396       temperature=980.749    |
 | Etotal =841.016    grad(E)=63.605     E(BOND)=254.375    E(ANGL)=422.175    |
 | E(IMPR)=75.289     E(VDW )=18.882     E(CDIH)=48.609     E(NOE )=21.686     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1615.516        E(kin)=822.377       temperature=1025.623   |
 | Etotal =793.140    grad(E)=64.095     E(BOND)=275.571    E(ANGL)=348.808    |
 | E(IMPR)=78.099     E(VDW )=17.644     E(CDIH)=52.691     E(NOE )=20.326     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1612.635        E(kin)=768.802       temperature=958.808    |
 | Etotal =843.833    grad(E)=66.610     E(BOND)=295.103    E(ANGL)=370.008    |
 | E(IMPR)=85.360     E(VDW )=19.012     E(CDIH)=64.595     E(NOE )=9.755      |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1612.792        E(kin)=853.906       temperature=1064.944   |
 | Etotal =758.886    grad(E)=62.677     E(BOND)=266.037    E(ANGL)=345.636    |
 | E(IMPR)=66.468     E(VDW )=16.717     E(CDIH)=49.682     E(NOE )=14.346     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1588.524        E(kin)=814.627       temperature=1015.958   |
 | Etotal =773.897    grad(E)=66.766     E(BOND)=260.672    E(ANGL)=370.912    |
 | E(IMPR)=70.989     E(VDW )=17.082     E(CDIH)=35.869     E(NOE )=18.373     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1592.323        E(kin)=809.919       temperature=1010.087   |
 | Etotal =782.403    grad(E)=64.521     E(BOND)=234.681    E(ANGL)=390.731    |
 | E(IMPR)=79.675     E(VDW )=19.398     E(CDIH)=40.495     E(NOE )=17.424     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1620.872        E(kin)=801.075       temperature=999.057    |
 | Etotal =819.797    grad(E)=67.633     E(BOND)=272.468    E(ANGL)=389.641    |
 | E(IMPR)=71.455     E(VDW )=21.849     E(CDIH)=43.424     E(NOE )=20.961     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1590.689        E(kin)=809.950       temperature=1010.125   |
 | Etotal =780.738    grad(E)=65.515     E(BOND)=235.526    E(ANGL)=364.099    |
 | E(IMPR)=105.372    E(VDW )=21.445     E(CDIH)=37.496     E(NOE )=16.801     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1621.123        E(kin)=816.383       temperature=1018.147   |
 | Etotal =804.740    grad(E)=66.570     E(BOND)=294.611    E(ANGL)=354.273    |
 | E(IMPR)=74.671     E(VDW )=20.000     E(CDIH)=32.576     E(NOE )=28.608     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1598.062        E(kin)=813.123       temperature=1014.082   |
 | Etotal =784.939    grad(E)=64.412     E(BOND)=248.736    E(ANGL)=377.568    |
 | E(IMPR)=82.775     E(VDW )=19.537     E(CDIH)=30.911     E(NOE )=25.412     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1601.678        E(kin)=812.212       temperature=1012.946   |
 | Etotal =789.466    grad(E)=65.847     E(BOND)=265.314    E(ANGL)=377.901    |
 | E(IMPR)=76.326     E(VDW )=19.789     E(CDIH)=38.403     E(NOE )=11.734     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1603.675        E(kin)=794.724       temperature=991.136    |
 | Etotal =808.951    grad(E)=64.788     E(BOND)=275.964    E(ANGL)=377.343    |
 | E(IMPR)=81.862     E(VDW )=19.709     E(CDIH)=44.273     E(NOE )=9.799      |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1594.549        E(kin)=848.178       temperature=1057.801   |
 | Etotal =746.371    grad(E)=61.948     E(BOND)=257.135    E(ANGL)=344.910    |
 | E(IMPR)=59.049     E(VDW )=18.708     E(CDIH)=47.896     E(NOE )=18.674     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1613.942        E(kin)=756.717       temperature=943.736    |
 | Etotal =857.225    grad(E)=67.706     E(BOND)=273.519    E(ANGL)=407.313    |
 | E(IMPR)=89.625     E(VDW )=18.214     E(CDIH)=43.803     E(NOE )=24.753     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1636.485        E(kin)=875.453       temperature=1091.816   |
 | Etotal =761.032    grad(E)=64.448     E(BOND)=242.312    E(ANGL)=364.325    |
 | E(IMPR)=86.612     E(VDW )=16.593     E(CDIH)=37.270     E(NOE )=13.920     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1620.620        E(kin)=792.466       temperature=988.320    |
 | Etotal =828.153    grad(E)=68.078     E(BOND)=293.000    E(ANGL)=380.386    |
 | E(IMPR)=78.513     E(VDW )=16.749     E(CDIH)=40.265     E(NOE )=19.240     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1604.519        E(kin)=797.543       temperature=994.651    |
 | Etotal =806.976    grad(E)=66.846     E(BOND)=269.179    E(ANGL)=378.837    |
 | E(IMPR)=84.244     E(VDW )=17.308     E(CDIH)=42.028     E(NOE )=15.380     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1603.189        E(kin)=795.922       temperature=992.630    |
 | Etotal =807.267    grad(E)=69.105     E(BOND)=301.234    E(ANGL)=356.380    |
 | E(IMPR)=77.299     E(VDW )=18.801     E(CDIH)=40.763     E(NOE )=12.790     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1625.922        E(kin)=840.297       temperature=1047.972   |
 | Etotal =785.625    grad(E)=67.239     E(BOND)=285.185    E(ANGL)=340.070    |
 | E(IMPR)=74.798     E(VDW )=21.014     E(CDIH)=44.782     E(NOE )=19.777     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1600.871        E(kin)=780.427       temperature=973.305    |
 | Etotal =820.444    grad(E)=67.790     E(BOND)=257.979    E(ANGL)=399.546    |
 | E(IMPR)=72.873     E(VDW )=20.132     E(CDIH)=51.126     E(NOE )=18.789     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1623.713        E(kin)=805.303       temperature=1004.329   |
 | Etotal =818.410    grad(E)=66.872     E(BOND)=272.000    E(ANGL)=371.244    |
 | E(IMPR)=83.015     E(VDW )=20.494     E(CDIH)=54.701     E(NOE )=16.957     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1642.290        E(kin)=786.074       temperature=980.348    |
 | Etotal =856.216    grad(E)=69.097     E(BOND)=337.600    E(ANGL)=342.507    |
 | E(IMPR)=77.690     E(VDW )=21.671     E(CDIH)=53.505     E(NOE )=23.243     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1643.749        E(kin)=827.980       temperature=1032.610   |
 | Etotal =815.770    grad(E)=63.789     E(BOND)=240.267    E(ANGL)=398.081    |
 | E(IMPR)=78.564     E(VDW )=23.518     E(CDIH)=48.071     E(NOE )=27.269     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1648.308        E(kin)=801.427       temperature=999.495    |
 | Etotal =846.881    grad(E)=70.675     E(BOND)=301.133    E(ANGL)=376.861    |
 | E(IMPR)=73.547     E(VDW )=23.092     E(CDIH)=46.460     E(NOE )=25.787     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1630.008        E(kin)=790.054       temperature=985.312    |
 | Etotal =839.953    grad(E)=69.294     E(BOND)=339.996    E(ANGL)=346.022    |
 | E(IMPR)=70.405     E(VDW )=20.440     E(CDIH)=44.442     E(NOE )=18.648     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1626.143        E(kin)=790.886       temperature=986.349    |
 | Etotal =835.257    grad(E)=69.314     E(BOND)=314.467    E(ANGL)=366.320    |
 | E(IMPR)=65.799     E(VDW )=19.096     E(CDIH)=47.919     E(NOE )=21.657     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1612.935        E(kin)=808.150       temperature=1007.880   |
 | Etotal =804.785    grad(E)=65.585     E(BOND)=264.393    E(ANGL)=391.874    |
 | E(IMPR)=50.724     E(VDW )=20.559     E(CDIH)=54.538     E(NOE )=22.697     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1595.440        E(kin)=811.937       temperature=1012.603   |
 | Etotal =783.503    grad(E)=66.616     E(BOND)=253.539    E(ANGL)=372.544    |
 | E(IMPR)=73.988     E(VDW )=20.221     E(CDIH)=45.643     E(NOE )=17.568     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1624.486        E(kin)=790.268       temperature=985.579    |
 | Etotal =834.218    grad(E)=66.866     E(BOND)=257.983    E(ANGL)=412.751    |
 | E(IMPR)=64.806     E(VDW )=19.779     E(CDIH)=48.397     E(NOE )=30.502     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1636.477        E(kin)=829.036       temperature=1033.928   |
 | Etotal =807.441    grad(E)=66.013     E(BOND)=268.104    E(ANGL)=363.215    |
 | E(IMPR)=75.878     E(VDW )=18.624     E(CDIH)=56.746     E(NOE )=24.873     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1646.989        E(kin)=774.758       temperature=966.235    |
 | Etotal =872.232    grad(E)=71.037     E(BOND)=296.922    E(ANGL)=388.428    |
 | E(IMPR)=87.178     E(VDW )=18.860     E(CDIH)=62.500     E(NOE )=18.343     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1642.164        E(kin)=827.883       temperature=1032.490   |
 | Etotal =814.282    grad(E)=66.770     E(BOND)=275.525    E(ANGL)=367.663    |
 | E(IMPR)=70.256     E(VDW )=21.149     E(CDIH)=55.333     E(NOE )=24.355     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1650.759        E(kin)=815.547       temperature=1017.105   |
 | Etotal =835.213    grad(E)=69.020     E(BOND)=285.040    E(ANGL)=385.943    |
 | E(IMPR)=64.621     E(VDW )=22.914     E(CDIH)=47.576     E(NOE )=29.119     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1621.492        E(kin)=805.316       temperature=1004.345   |
 | Etotal =816.176    grad(E)=68.020     E(BOND)=279.933    E(ANGL)=385.144    |
 | E(IMPR)=66.556     E(VDW )=23.857     E(CDIH)=44.085     E(NOE )=16.601     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1650.770        E(kin)=779.325       temperature=971.931    |
 | Etotal =871.445    grad(E)=71.566     E(BOND)=301.497    E(ANGL)=396.766    |
 | E(IMPR)=73.780     E(VDW )=22.679     E(CDIH)=51.726     E(NOE )=24.997     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1646.891        E(kin)=802.327       temperature=1000.618   |
 | Etotal =844.563    grad(E)=68.308     E(BOND)=293.038    E(ANGL)=401.146    |
 | E(IMPR)=62.429     E(VDW )=21.671     E(CDIH)=45.495     E(NOE )=20.786     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1644.274        E(kin)=799.019       temperature=996.493    |
 | Etotal =845.255    grad(E)=70.593     E(BOND)=282.616    E(ANGL)=398.292    |
 | E(IMPR)=85.739     E(VDW )=21.947     E(CDIH)=44.531     E(NOE )=12.130     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1628.926        E(kin)=809.448       temperature=1009.499   |
 | Etotal =819.478    grad(E)=66.345     E(BOND)=267.871    E(ANGL)=393.815    |
 | E(IMPR)=67.449     E(VDW )=22.246     E(CDIH)=43.731     E(NOE )=24.366     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1647.204        E(kin)=769.150       temperature=959.241    |
 | Etotal =878.054    grad(E)=72.091     E(BOND)=296.127    E(ANGL)=402.845    |
 | E(IMPR)=84.659     E(VDW )=22.196     E(CDIH)=45.645     E(NOE )=26.583     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1660.497        E(kin)=793.108       temperature=989.120    |
 | Etotal =867.389    grad(E)=69.305     E(BOND)=320.556    E(ANGL)=396.484    |
 | E(IMPR)=46.398     E(VDW )=23.617     E(CDIH)=53.055     E(NOE )=27.280     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1646.444        E(kin)=805.099       temperature=1004.076   |
 | Etotal =841.345    grad(E)=69.979     E(BOND)=300.963    E(ANGL)=386.151    |
 | E(IMPR)=64.012     E(VDW )=24.268     E(CDIH)=47.399     E(NOE )=18.552     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1650.823        E(kin)=842.542       temperature=1050.771   |
 | Etotal =808.282    grad(E)=68.553     E(BOND)=264.297    E(ANGL)=374.366    |
 | E(IMPR)=86.724     E(VDW )=24.167     E(CDIH)=42.533     E(NOE )=16.195     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1656.765        E(kin)=824.506       temperature=1028.278   |
 | Etotal =832.259    grad(E)=67.404     E(BOND)=280.847    E(ANGL)=395.157    |
 | E(IMPR)=69.880     E(VDW )=24.590     E(CDIH)=41.406     E(NOE )=20.379     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1643.197        E(kin)=788.149       temperature=982.935    |
 | Etotal =855.048    grad(E)=70.994     E(BOND)=308.040    E(ANGL)=378.431    |
 | E(IMPR)=81.458     E(VDW )=24.963     E(CDIH)=38.601     E(NOE )=23.556     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1636.151        E(kin)=847.174       temperature=1056.548   |
 | Etotal =788.977    grad(E)=66.020     E(BOND)=285.945    E(ANGL)=353.974    |
 | E(IMPR)=76.403     E(VDW )=23.508     E(CDIH)=31.020     E(NOE )=18.127     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1633.224        E(kin)=757.854       temperature=945.154    |
 | Etotal =875.369    grad(E)=73.214     E(BOND)=326.483    E(ANGL)=417.734    |
 | E(IMPR)=60.834     E(VDW )=22.948     E(CDIH)=30.530     E(NOE )=16.840     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1644.680        E(kin)=832.460       temperature=1038.199   |
 | Etotal =812.219    grad(E)=66.340     E(BOND)=276.429    E(ANGL)=379.713    |
 | E(IMPR)=85.682     E(VDW )=21.310     E(CDIH)=30.921     E(NOE )=18.164     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1606.474        E(kin)=775.200       temperature=966.786    |
 | Etotal =831.274    grad(E)=69.761     E(BOND)=304.549    E(ANGL)=372.403    |
 | E(IMPR)=77.814     E(VDW )=21.581     E(CDIH)=33.875     E(NOE )=21.052     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1643.533        E(kin)=794.674       temperature=991.073    |
 | Etotal =848.859    grad(E)=71.407     E(BOND)=313.644    E(ANGL)=386.789    |
 | E(IMPR)=75.093     E(VDW )=20.575     E(CDIH)=38.292     E(NOE )=14.465     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1637.440        E(kin)=794.931       temperature=991.394    |
 | Etotal =842.509    grad(E)=70.832     E(BOND)=305.641    E(ANGL)=383.913    |
 | E(IMPR)=76.916     E(VDW )=21.886     E(CDIH)=37.211     E(NOE )=16.942     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1615.165        E(kin)=792.257       temperature=988.060    |
 | Etotal =822.908    grad(E)=70.799     E(BOND)=303.823    E(ANGL)=357.241    |
 | E(IMPR)=80.133     E(VDW )=24.990     E(CDIH)=34.853     E(NOE )=21.868     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1649.925        E(kin)=777.918       temperature=970.177    |
 | Etotal =872.007    grad(E)=72.831     E(BOND)=326.798    E(ANGL)=360.133    |
 | E(IMPR)=84.651     E(VDW )=26.390     E(CDIH)=33.036     E(NOE )=40.999     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2781.816        E(kin)=828.135       temperature=1032.805   |
 | Etotal =1953.680   grad(E)=143.727    E(BOND)=288.291    E(ANGL)=952.239    |
 | E(IMPR)=618.573    E(VDW )=27.119     E(CDIH)=34.860     E(NOE )=32.598     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1834.853        E(kin)=816.736       temperature=1018.588   |
 | Etotal =1018.116   grad(E)=104.843    E(BOND)=295.325    E(ANGL)=422.442    |
 | E(IMPR)=200.935    E(VDW )=24.887     E(CDIH)=48.058     E(NOE )=26.469     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1765.838        E(kin)=731.735       temperature=912.579    |
 | Etotal =1034.103   grad(E)=103.867    E(BOND)=339.913    E(ANGL)=456.497    |
 | E(IMPR)=158.945    E(VDW )=24.859     E(CDIH)=32.201     E(NOE )=21.688     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1739.452        E(kin)=766.724       temperature=956.215    |
 | Etotal =972.728    grad(E)=106.763    E(BOND)=312.741    E(ANGL)=437.741    |
 | E(IMPR)=152.221    E(VDW )=27.358     E(CDIH)=32.344     E(NOE )=10.323     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1745.863        E(kin)=794.558       temperature=990.929    |
 | Etotal =951.305    grad(E)=102.305    E(BOND)=295.794    E(ANGL)=410.056    |
 | E(IMPR)=156.856    E(VDW )=27.588     E(CDIH)=34.581     E(NOE )=26.431     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1750.326        E(kin)=789.984       temperature=985.225    |
 | Etotal =960.342    grad(E)=99.360     E(BOND)=350.846    E(ANGL)=393.996    |
 | E(IMPR)=129.528    E(VDW )=28.658     E(CDIH)=41.052     E(NOE )=16.262     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1743.582        E(kin)=826.349       temperature=1030.577   |
 | Etotal =917.233    grad(E)=99.202     E(BOND)=312.919    E(ANGL)=406.930    |
 | E(IMPR)=114.070    E(VDW )=27.225     E(CDIH)=33.830     E(NOE )=22.259     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1713.573        E(kin)=761.835       temperature=950.119    |
 | Etotal =951.738    grad(E)=100.609    E(BOND)=297.741    E(ANGL)=427.766    |
 | E(IMPR)=151.860    E(VDW )=28.168     E(CDIH)=31.340     E(NOE )=14.862     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1735.865        E(kin)=785.463       temperature=979.586    |
 | Etotal =950.402    grad(E)=104.839    E(BOND)=303.319    E(ANGL)=417.461    |
 | E(IMPR)=142.321    E(VDW )=28.141     E(CDIH)=34.994     E(NOE )=24.165     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1752.792        E(kin)=817.780       temperature=1019.890   |
 | Etotal =935.011    grad(E)=101.169    E(BOND)=274.871    E(ANGL)=449.336    |
 | E(IMPR)=121.680    E(VDW )=27.433     E(CDIH)=40.804     E(NOE )=20.887     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1720.715        E(kin)=771.727       temperature=962.455    |
 | Etotal =948.988    grad(E)=102.507    E(BOND)=315.895    E(ANGL)=421.480    |
 | E(IMPR)=138.395    E(VDW )=29.031     E(CDIH)=30.538     E(NOE )=13.649     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1738.731        E(kin)=779.965       temperature=972.729    |
 | Etotal =958.766    grad(E)=103.593    E(BOND)=294.185    E(ANGL)=436.636    |
 | E(IMPR)=148.337    E(VDW )=29.683     E(CDIH)=35.695     E(NOE )=14.230     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1740.173        E(kin)=830.028       temperature=1035.164   |
 | Etotal =910.146    grad(E)=95.505     E(BOND)=253.549    E(ANGL)=435.151    |
 | E(IMPR)=139.443    E(VDW )=28.610     E(CDIH)=31.772     E(NOE )=21.621     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1725.379        E(kin)=832.786       temperature=1038.605   |
 | Etotal =892.593    grad(E)=95.218     E(BOND)=306.861    E(ANGL)=402.410    |
 | E(IMPR)=104.660    E(VDW )=28.857     E(CDIH)=33.809     E(NOE )=15.995     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1726.477        E(kin)=804.818       temperature=1003.724   |
 | Etotal =921.659    grad(E)=92.913     E(BOND)=307.390    E(ANGL)=416.142    |
 | E(IMPR)=117.442    E(VDW )=28.151     E(CDIH)=36.856     E(NOE )=15.678     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1721.382        E(kin)=855.289       temperature=1066.669   |
 | Etotal =866.093    grad(E)=94.299     E(BOND)=261.085    E(ANGL)=409.289    |
 | E(IMPR)=106.868    E(VDW )=28.755     E(CDIH)=40.694     E(NOE )=19.403     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1730.516        E(kin)=799.634       temperature=997.259    |
 | Etotal =930.882    grad(E)=97.282     E(BOND)=289.940    E(ANGL)=453.950    |
 | E(IMPR)=112.709    E(VDW )=29.270     E(CDIH)=33.200     E(NOE )=11.814     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1717.972        E(kin)=746.208       temperature=930.629    |
 | Etotal =971.764    grad(E)=101.803    E(BOND)=328.505    E(ANGL)=430.084    |
 | E(IMPR)=133.092    E(VDW )=29.024     E(CDIH)=35.087     E(NOE )=15.974     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1739.987        E(kin)=777.128       temperature=969.191    |
 | Etotal =962.859    grad(E)=101.837    E(BOND)=285.578    E(ANGL)=462.177    |
 | E(IMPR)=129.749    E(VDW )=26.485     E(CDIH)=37.591     E(NOE )=21.279     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1734.782        E(kin)=806.417       temperature=1005.719   |
 | Etotal =928.365    grad(E)=96.195     E(BOND)=289.510    E(ANGL)=414.106    |
 | E(IMPR)=136.387    E(VDW )=25.272     E(CDIH)=42.384     E(NOE )=20.706     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1729.308        E(kin)=842.307       temperature=1050.479   |
 | Etotal =887.001    grad(E)=93.034     E(BOND)=294.967    E(ANGL)=380.559    |
 | E(IMPR)=115.317    E(VDW )=24.454     E(CDIH)=46.922     E(NOE )=24.782     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1732.416        E(kin)=774.293       temperature=965.656    |
 | Etotal =958.123    grad(E)=99.156     E(BOND)=308.183    E(ANGL)=454.058    |
 | E(IMPR)=105.694    E(VDW )=22.768     E(CDIH)=36.455     E(NOE )=30.965     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1752.946        E(kin)=774.088       temperature=965.399    |
 | Etotal =978.858    grad(E)=98.775     E(BOND)=300.207    E(ANGL)=472.869    |
 | E(IMPR)=135.054    E(VDW )=21.069     E(CDIH)=32.802     E(NOE )=16.857     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1687.070        E(kin)=793.618       temperature=989.756    |
 | Etotal =893.452    grad(E)=100.287    E(BOND)=287.993    E(ANGL)=420.540    |
 | E(IMPR)=118.936    E(VDW )=19.705     E(CDIH)=27.868     E(NOE )=18.409     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1686.907        E(kin)=824.293       temperature=1028.013   |
 | Etotal =862.614    grad(E)=96.517     E(BOND)=290.259    E(ANGL)=400.640    |
 | E(IMPR)=112.912    E(VDW )=20.241     E(CDIH)=24.226     E(NOE )=14.335     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1703.737        E(kin)=757.904       temperature=945.216    |
 | Etotal =945.832    grad(E)=98.787     E(BOND)=308.016    E(ANGL)=440.371    |
 | E(IMPR)=124.687    E(VDW )=22.169     E(CDIH)=27.121     E(NOE )=23.469     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1729.487        E(kin)=798.210       temperature=995.484    |
 | Etotal =931.276    grad(E)=100.985    E(BOND)=302.918    E(ANGL)=430.187    |
 | E(IMPR)=132.422    E(VDW )=24.760     E(CDIH)=25.591     E(NOE )=15.398     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1675.950        E(kin)=843.157       temperature=1051.539   |
 | Etotal =832.793    grad(E)=89.596     E(BOND)=277.180    E(ANGL)=379.745    |
 | E(IMPR)=108.785    E(VDW )=24.898     E(CDIH)=21.861     E(NOE )=20.324     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1705.486        E(kin)=810.027       temperature=1010.221   |
 | Etotal =895.459    grad(E)=98.348     E(BOND)=279.475    E(ANGL)=439.792    |
 | E(IMPR)=113.862    E(VDW )=23.408     E(CDIH)=23.737     E(NOE )=15.185     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1699.098        E(kin)=831.621       temperature=1037.152   |
 | Etotal =867.477    grad(E)=95.126     E(BOND)=257.373    E(ANGL)=429.097    |
 | E(IMPR)=104.301    E(VDW )=25.139     E(CDIH)=29.438     E(NOE )=22.129     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1715.078        E(kin)=820.721       temperature=1023.558   |
 | Etotal =894.357    grad(E)=97.832     E(BOND)=306.765    E(ANGL)=409.147    |
 | E(IMPR)=108.713    E(VDW )=27.055     E(CDIH)=23.844     E(NOE )=18.834     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1702.464        E(kin)=783.795       temperature=977.506    |
 | Etotal =918.669    grad(E)=98.840     E(BOND)=285.157    E(ANGL)=456.256    |
 | E(IMPR)=112.639    E(VDW )=27.976     E(CDIH)=24.926     E(NOE )=11.715     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1732.368        E(kin)=752.394       temperature=938.345    |
 | Etotal =979.973    grad(E)=100.037    E(BOND)=331.739    E(ANGL)=448.309    |
 | E(IMPR)=115.993    E(VDW )=29.753     E(CDIH)=32.663     E(NOE )=21.516     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1745.037        E(kin)=789.659       temperature=984.819    |
 | Etotal =955.378    grad(E)=99.208     E(BOND)=300.839    E(ANGL)=466.722    |
 | E(IMPR)=106.422    E(VDW )=31.253     E(CDIH)=35.128     E(NOE )=15.013     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1710.409        E(kin)=780.544       temperature=973.452    |
 | Etotal =929.865    grad(E)=94.997     E(BOND)=288.490    E(ANGL)=417.983    |
 | E(IMPR)=134.761    E(VDW )=32.569     E(CDIH)=39.150     E(NOE )=16.911     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1724.717        E(kin)=843.351       temperature=1051.781   |
 | Etotal =881.366    grad(E)=96.131     E(BOND)=301.956    E(ANGL)=411.101    |
 | E(IMPR)=86.012     E(VDW )=33.056     E(CDIH)=32.427     E(NOE )=16.814     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1699.317        E(kin)=837.679       temperature=1044.707   |
 | Etotal =861.638    grad(E)=93.007     E(BOND)=286.162    E(ANGL)=412.173    |
 | E(IMPR)=84.026     E(VDW )=33.853     E(CDIH)=32.090     E(NOE )=13.333     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1712.743        E(kin)=823.175       temperature=1026.618   |
 | Etotal =889.569    grad(E)=98.135     E(BOND)=266.295    E(ANGL)=432.659    |
 | E(IMPR)=106.886    E(VDW )=33.526     E(CDIH)=32.209     E(NOE )=17.995     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1722.732        E(kin)=830.270       temperature=1035.467   |
 | Etotal =892.462    grad(E)=95.314     E(BOND)=294.247    E(ANGL)=390.849    |
 | E(IMPR)=128.796    E(VDW )=31.679     E(CDIH)=35.889     E(NOE )=11.001     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1719.823        E(kin)=847.179       temperature=1056.555   |
 | Etotal =872.643    grad(E)=92.972     E(BOND)=291.829    E(ANGL)=415.289    |
 | E(IMPR)=88.468     E(VDW )=29.767     E(CDIH)=29.523     E(NOE )=17.767     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1707.477        E(kin)=828.439       temperature=1033.183   |
 | Etotal =879.039    grad(E)=95.066     E(BOND)=309.507    E(ANGL)=374.207    |
 | E(IMPR)=117.235    E(VDW )=27.924     E(CDIH)=22.207     E(NOE )=27.959     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1719.392        E(kin)=785.879       temperature=980.105    |
 | Etotal =933.513    grad(E)=103.073    E(BOND)=303.054    E(ANGL)=454.939    |
 | E(IMPR)=106.664    E(VDW )=24.699     E(CDIH)=22.151     E(NOE )=22.005     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1711.641        E(kin)=745.204       temperature=929.377    |
 | Etotal =966.437    grad(E)=100.831    E(BOND)=336.907    E(ANGL)=423.935    |
 | E(IMPR)=131.615    E(VDW )=24.871     E(CDIH)=26.273     E(NOE )=22.836     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1733.186        E(kin)=826.360       temperature=1030.590   |
 | Etotal =906.827    grad(E)=104.289    E(BOND)=296.390    E(ANGL)=421.501    |
 | E(IMPR)=132.509    E(VDW )=24.966     E(CDIH)=20.411     E(NOE )=11.049     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1723.633        E(kin)=797.658       temperature=994.795    |
 | Etotal =925.975    grad(E)=102.762    E(BOND)=308.513    E(ANGL)=417.203    |
 | E(IMPR)=118.697    E(VDW )=24.246     E(CDIH)=29.381     E(NOE )=27.935     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1715.852        E(kin)=823.119       temperature=1026.549   |
 | Etotal =892.732    grad(E)=99.827     E(BOND)=291.479    E(ANGL)=410.439    |
 | E(IMPR)=118.269    E(VDW )=24.001     E(CDIH)=24.897     E(NOE )=23.647     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1718.671        E(kin)=800.474       temperature=998.306    |
 | Etotal =918.198    grad(E)=102.029    E(BOND)=291.880    E(ANGL)=420.834    |
 | E(IMPR)=125.353    E(VDW )=23.880     E(CDIH)=31.277     E(NOE )=24.974     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1722.604        E(kin)=726.868       temperature=906.510    |
 | Etotal =995.736    grad(E)=102.315    E(BOND)=351.024    E(ANGL)=449.752    |
 | E(IMPR)=124.184    E(VDW )=23.292     E(CDIH)=30.623     E(NOE )=16.860     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1699.112        E(kin)=820.451       temperature=1023.221   |
 | Etotal =878.660    grad(E)=100.012    E(BOND)=298.065    E(ANGL)=384.783    |
 | E(IMPR)=126.512    E(VDW )=23.975     E(CDIH)=23.157     E(NOE )=22.168     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1689.436        E(kin)=822.405       temperature=1025.658   |
 | Etotal =867.031    grad(E)=99.459     E(BOND)=284.146    E(ANGL)=390.800    |
 | E(IMPR)=124.044    E(VDW )=25.679     E(CDIH)=25.898     E(NOE )=16.463     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1723.664        E(kin)=809.088       temperature=1009.050   |
 | Etotal =914.576    grad(E)=101.560    E(BOND)=270.527    E(ANGL)=465.742    |
 | E(IMPR)=110.547    E(VDW )=26.416     E(CDIH)=25.460     E(NOE )=15.884     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1696.728        E(kin)=815.359       temperature=1016.870   |
 | Etotal =881.369    grad(E)=93.249     E(BOND)=294.097    E(ANGL)=419.504    |
 | E(IMPR)=103.744    E(VDW )=26.487     E(CDIH)=20.510     E(NOE )=17.027     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1697.870        E(kin)=840.382       temperature=1048.078   |
 | Etotal =857.489    grad(E)=98.379     E(BOND)=276.792    E(ANGL)=409.328    |
 | E(IMPR)=103.026    E(VDW )=24.112     E(CDIH)=30.626     E(NOE )=13.605     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1727.349        E(kin)=821.014       temperature=1023.924   |
 | Etotal =906.335    grad(E)=103.359    E(BOND)=275.524    E(ANGL)=446.024    |
 | E(IMPR)=105.472    E(VDW )=22.634     E(CDIH)=24.448     E(NOE )=32.234     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1723.497        E(kin)=801.897       temperature=1000.082   |
 | Etotal =921.600    grad(E)=101.413    E(BOND)=303.257    E(ANGL)=420.996    |
 | E(IMPR)=125.543    E(VDW )=25.379     E(CDIH)=25.167     E(NOE )=21.258     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1744.733        E(kin)=818.916       temperature=1021.307   |
 | Etotal =925.817    grad(E)=102.309    E(BOND)=289.439    E(ANGL)=440.843    |
 | E(IMPR)=122.511    E(VDW )=24.626     E(CDIH)=28.774     E(NOE )=19.624     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1719.692        E(kin)=800.960       temperature=998.914    |
 | Etotal =918.732    grad(E)=101.111    E(BOND)=305.241    E(ANGL)=432.589    |
 | E(IMPR)=103.791    E(VDW )=25.462     E(CDIH)=27.260     E(NOE )=24.388     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1708.965        E(kin)=821.294       temperature=1024.273   |
 | Etotal =887.671    grad(E)=97.153     E(BOND)=281.258    E(ANGL)=433.507    |
 | E(IMPR)=102.189    E(VDW )=24.716     E(CDIH)=21.172     E(NOE )=24.829     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1712.332        E(kin)=810.709       temperature=1011.071   |
 | Etotal =901.624    grad(E)=102.477    E(BOND)=264.315    E(ANGL)=433.645    |
 | E(IMPR)=134.332    E(VDW )=23.025     E(CDIH)=30.475     E(NOE )=15.832     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1712.299        E(kin)=776.673       temperature=968.624    |
 | Etotal =935.626    grad(E)=104.106    E(BOND)=285.383    E(ANGL)=452.645    |
 | E(IMPR)=122.860    E(VDW )=21.194     E(CDIH)=30.596     E(NOE )=22.949     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1711.209        E(kin)=747.311       temperature=932.004    |
 | Etotal =963.899    grad(E)=107.398    E(BOND)=310.507    E(ANGL)=451.193    |
 | E(IMPR)=126.895    E(VDW )=20.550     E(CDIH)=29.778     E(NOE )=24.975     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1731.838        E(kin)=837.558       temperature=1044.556   |
 | Etotal =894.280    grad(E)=108.518    E(BOND)=293.393    E(ANGL)=415.049    |
 | E(IMPR)=119.497    E(VDW )=20.667     E(CDIH)=23.341     E(NOE )=22.333     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1706.340        E(kin)=768.082       temperature=957.909    |
 | Etotal =938.258    grad(E)=104.052    E(BOND)=271.303    E(ANGL)=467.890    |
 | E(IMPR)=128.663    E(VDW )=21.366     E(CDIH)=27.073     E(NOE )=21.962     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1728.949        E(kin)=807.485       temperature=1007.051   |
 | Etotal =921.464    grad(E)=104.478    E(BOND)=308.310    E(ANGL)=413.216    |
 | E(IMPR)=131.098    E(VDW )=21.655     E(CDIH)=25.038     E(NOE )=22.146     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1716.831        E(kin)=845.384       temperature=1054.317   |
 | Etotal =871.447    grad(E)=102.394    E(BOND)=271.846    E(ANGL)=428.047    |
 | E(IMPR)=100.546    E(VDW )=20.290     E(CDIH)=25.956     E(NOE )=24.763     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1706.374        E(kin)=820.399       temperature=1023.156   |
 | Etotal =885.975    grad(E)=100.917    E(BOND)=257.356    E(ANGL)=413.132    |
 | E(IMPR)=161.611    E(VDW )=19.221     E(CDIH)=19.900     E(NOE )=14.755     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1702.242        E(kin)=820.067       temperature=1022.742   |
 | Etotal =882.174    grad(E)=100.941    E(BOND)=260.689    E(ANGL)=423.256    |
 | E(IMPR)=128.029    E(VDW )=18.846     E(CDIH)=30.274     E(NOE )=21.080     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1704.299        E(kin)=808.311       temperature=1008.081   |
 | Etotal =895.988    grad(E)=98.328     E(BOND)=317.427    E(ANGL)=386.970    |
 | E(IMPR)=118.147    E(VDW )=19.375     E(CDIH)=32.850     E(NOE )=21.220     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1698.390        E(kin)=806.490       temperature=1005.810   |
 | Etotal =891.900    grad(E)=103.268    E(BOND)=305.947    E(ANGL)=388.963    |
 | E(IMPR)=129.989    E(VDW )=19.821     E(CDIH)=20.869     E(NOE )=26.311     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1710.896        E(kin)=794.718       temperature=991.128    |
 | Etotal =916.178    grad(E)=104.585    E(BOND)=321.553    E(ANGL)=402.170    |
 | E(IMPR)=129.718    E(VDW )=20.441     E(CDIH)=21.670     E(NOE )=20.627     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1709.105        E(kin)=792.811       temperature=988.750    |
 | Etotal =916.294    grad(E)=100.691    E(BOND)=303.130    E(ANGL)=421.177    |
 | E(IMPR)=130.155    E(VDW )=20.401     E(CDIH)=23.290     E(NOE )=18.141     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1699.199        E(kin)=852.871       temperature=1063.654   |
 | Etotal =846.328    grad(E)=105.841    E(BOND)=279.200    E(ANGL)=350.803    |
 | E(IMPR)=153.103    E(VDW )=19.348     E(CDIH)=16.799     E(NOE )=27.074     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1725.878        E(kin)=818.113       temperature=1020.305   |
 | Etotal =907.765    grad(E)=112.012    E(BOND)=275.455    E(ANGL)=401.861    |
 | E(IMPR)=155.075    E(VDW )=19.592     E(CDIH)=18.342     E(NOE )=37.440     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1738.251        E(kin)=794.186       temperature=990.465    |
 | Etotal =944.065    grad(E)=113.021    E(BOND)=281.028    E(ANGL)=434.094    |
 | E(IMPR)=155.547    E(VDW )=20.514     E(CDIH)=18.551     E(NOE )=34.332     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1719.287        E(kin)=801.125       temperature=999.119    |
 | Etotal =918.162    grad(E)=106.504    E(BOND)=276.402    E(ANGL)=391.648    |
 | E(IMPR)=172.083    E(VDW )=20.778     E(CDIH)=16.308     E(NOE )=40.944     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1736.968        E(kin)=763.176       temperature=951.791    |
 | Etotal =973.793    grad(E)=107.813    E(BOND)=307.957    E(ANGL)=470.845    |
 | E(IMPR)=134.845    E(VDW )=22.090     E(CDIH)=14.995     E(NOE )=23.060     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1701.102        E(kin)=816.277       temperature=1018.016   |
 | Etotal =884.825    grad(E)=102.721    E(BOND)=301.574    E(ANGL)=401.887    |
 | E(IMPR)=114.421    E(VDW )=22.972     E(CDIH)=12.361     E(NOE )=31.609     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1693.882        E(kin)=894.952       temperature=1116.135   |
 | Etotal =798.930    grad(E)=95.453     E(BOND)=259.609    E(ANGL)=379.550    |
 | E(IMPR)=94.867     E(VDW )=21.797     E(CDIH)=14.102     E(NOE )=29.004     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1687.524        E(kin)=794.050       temperature=990.295    |
 | Etotal =893.475    grad(E)=100.424    E(BOND)=301.871    E(ANGL)=414.756    |
 | E(IMPR)=124.531    E(VDW )=20.790     E(CDIH)=15.941     E(NOE )=15.587     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1690.181        E(kin)=835.253       temperature=1041.682   |
 | Etotal =854.928    grad(E)=98.405     E(BOND)=279.788    E(ANGL)=416.940    |
 | E(IMPR)=102.128    E(VDW )=19.729     E(CDIH)=16.371     E(NOE )=19.971     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1681.021        E(kin)=773.705       temperature=964.922    |
 | Etotal =907.316    grad(E)=100.417    E(BOND)=280.030    E(ANGL)=455.800    |
 | E(IMPR)=114.602    E(VDW )=17.461     E(CDIH)=10.399     E(NOE )=29.024     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1688.083        E(kin)=827.238       temperature=1031.686   |
 | Etotal =860.845    grad(E)=99.942     E(BOND)=296.362    E(ANGL)=374.524    |
 | E(IMPR)=126.032    E(VDW )=16.473     E(CDIH)=16.099     E(NOE )=31.355     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1665.550        E(kin)=768.211       temperature=958.070    |
 | Etotal =897.339    grad(E)=101.110    E(BOND)=281.198    E(ANGL)=443.614    |
 | E(IMPR)=115.318    E(VDW )=18.325     E(CDIH)=13.966     E(NOE )=24.917     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1692.706        E(kin)=777.336       temperature=969.451    |
 | Etotal =915.369    grad(E)=100.970    E(BOND)=318.566    E(ANGL)=443.861    |
 | E(IMPR)=97.519     E(VDW )=22.342     E(CDIH)=10.345     E(NOE )=22.737     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1702.116        E(kin)=832.476       temperature=1038.218   |
 | Etotal =869.640    grad(E)=105.476    E(BOND)=270.491    E(ANGL)=426.721    |
 | E(IMPR)=111.767    E(VDW )=22.816     E(CDIH)=12.498     E(NOE )=25.348     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1694.851        E(kin)=810.975       temperature=1011.404   |
 | Etotal =883.876    grad(E)=105.720    E(BOND)=274.441    E(ANGL)=423.812    |
 | E(IMPR)=111.479    E(VDW )=21.126     E(CDIH)=16.725     E(NOE )=36.292     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1688.146        E(kin)=792.541       temperature=988.414    |
 | Etotal =895.605    grad(E)=103.753    E(BOND)=277.255    E(ANGL)=442.524    |
 | E(IMPR)=120.895    E(VDW )=22.002     E(CDIH)=16.454     E(NOE )=16.474     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1713.945        E(kin)=774.526       temperature=965.947    |
 | Etotal =939.419    grad(E)=106.748    E(BOND)=305.572    E(ANGL)=421.080    |
 | E(IMPR)=142.263    E(VDW )=24.097     E(CDIH)=16.406     E(NOE )=30.001     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1676.657        E(kin)=811.864       temperature=1012.512   |
 | Etotal =864.792    grad(E)=98.451     E(BOND)=295.084    E(ANGL)=405.849    |
 | E(IMPR)=102.481    E(VDW )=24.523     E(CDIH)=18.197     E(NOE )=18.657     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1717.124        E(kin)=812.847       temperature=1013.738   |
 | Etotal =904.276    grad(E)=100.901    E(BOND)=266.587    E(ANGL)=453.975    |
 | E(IMPR)=116.808    E(VDW )=24.922     E(CDIH)=18.046     E(NOE )=23.938     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1695.349        E(kin)=821.204       temperature=1024.160   |
 | Etotal =874.145    grad(E)=101.344    E(BOND)=281.129    E(ANGL)=404.349    |
 | E(IMPR)=114.072    E(VDW )=23.871     E(CDIH)=15.942     E(NOE )=34.781     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1691.627        E(kin)=810.985       temperature=1011.415   |
 | Etotal =880.642    grad(E)=94.291     E(BOND)=273.920    E(ANGL)=433.351    |
 | E(IMPR)=106.733    E(VDW )=22.202     E(CDIH)=23.292     E(NOE )=21.144     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1713.400        E(kin)=827.750       temperature=1032.324   |
 | Etotal =885.650    grad(E)=98.669     E(BOND)=284.145    E(ANGL)=408.765    |
 | E(IMPR)=110.374    E(VDW )=22.154     E(CDIH)=32.578     E(NOE )=27.634     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1708.953        E(kin)=794.199       temperature=990.481    |
 | Etotal =914.754    grad(E)=105.971    E(BOND)=302.441    E(ANGL)=412.827    |
 | E(IMPR)=125.199    E(VDW )=21.659     E(CDIH)=19.052     E(NOE )=33.577     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1681.357        E(kin)=778.817       temperature=971.298    |
 | Etotal =902.540    grad(E)=103.265    E(BOND)=330.474    E(ANGL)=421.377    |
 | E(IMPR)=95.825     E(VDW )=20.179     E(CDIH)=14.150     E(NOE )=20.534     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1674.576        E(kin)=812.094       temperature=1012.799   |
 | Etotal =862.482    grad(E)=102.910    E(BOND)=329.904    E(ANGL)=370.533    |
 | E(IMPR)=117.297    E(VDW )=18.820     E(CDIH)=13.567     E(NOE )=12.361     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1674.894        E(kin)=785.139       temperature=979.181    |
 | Etotal =889.756    grad(E)=101.062    E(BOND)=318.121    E(ANGL)=381.392    |
 | E(IMPR)=130.785    E(VDW )=20.203     E(CDIH)=20.790     E(NOE )=18.465     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1686.303        E(kin)=825.713       temperature=1029.784   |
 | Etotal =860.589    grad(E)=97.019     E(BOND)=280.869    E(ANGL)=427.530    |
 | E(IMPR)=96.227     E(VDW )=18.644     E(CDIH)=21.577     E(NOE )=15.743     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1705.674        E(kin)=830.380       temperature=1035.604   |
 | Etotal =875.294    grad(E)=104.622    E(BOND)=290.612    E(ANGL)=390.245    |
 | E(IMPR)=132.286    E(VDW )=17.880     E(CDIH)=23.397     E(NOE )=20.873     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1660.719        E(kin)=858.894       temperature=1071.165   |
 | Etotal =801.825    grad(E)=96.678     E(BOND)=263.912    E(ANGL)=371.949    |
 | E(IMPR)=108.401    E(VDW )=17.655     E(CDIH)=14.136     E(NOE )=25.771     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1669.036        E(kin)=797.469       temperature=994.559    |
 | Etotal =871.568    grad(E)=102.727    E(BOND)=274.362    E(ANGL)=421.929    |
 | E(IMPR)=109.945    E(VDW )=19.663     E(CDIH)=16.220     E(NOE )=29.448     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1666.666        E(kin)=803.420       temperature=1001.981   |
 | Etotal =863.246    grad(E)=102.387    E(BOND)=284.236    E(ANGL)=414.719    |
 | E(IMPR)=103.982    E(VDW )=20.021     E(CDIH)=18.218     E(NOE )=22.069     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1695.895        E(kin)=811.263       temperature=1011.763   |
 | Etotal =884.632    grad(E)=102.693    E(BOND)=277.173    E(ANGL)=424.332    |
 | E(IMPR)=115.564    E(VDW )=22.166     E(CDIH)=26.700     E(NOE )=18.696     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1714.270        E(kin)=801.409       temperature=999.473    |
 | Etotal =912.861    grad(E)=104.223    E(BOND)=300.306    E(ANGL)=431.269    |
 | E(IMPR)=119.075    E(VDW )=23.024     E(CDIH)=24.848     E(NOE )=14.340     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1677.186        E(kin)=815.514       temperature=1017.064   |
 | Etotal =861.672    grad(E)=99.589     E(BOND)=289.138    E(ANGL)=415.319    |
 | E(IMPR)=99.760     E(VDW )=21.463     E(CDIH)=16.419     E(NOE )=19.573     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1665.377        E(kin)=822.988       temperature=1026.385   |
 | Etotal =842.389    grad(E)=96.275     E(BOND)=274.475    E(ANGL)=392.816    |
 | E(IMPR)=108.771    E(VDW )=19.688     E(CDIH)=12.833     E(NOE )=33.805     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1669.234        E(kin)=768.542       temperature=958.483    |
 | Etotal =900.691    grad(E)=102.632    E(BOND)=277.994    E(ANGL)=440.218    |
 | E(IMPR)=120.485    E(VDW )=17.125     E(CDIH)=22.313     E(NOE )=22.557     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1693.220        E(kin)=778.590       temperature=971.014    |
 | Etotal =914.630    grad(E)=105.862    E(BOND)=307.903    E(ANGL)=398.112    |
 | E(IMPR)=140.684    E(VDW )=18.565     E(CDIH)=25.017     E(NOE )=24.350     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1719.640        E(kin)=789.372       temperature=984.461    |
 | Etotal =930.268    grad(E)=107.620    E(BOND)=286.194    E(ANGL)=443.679    |
 | E(IMPR)=127.477    E(VDW )=20.939     E(CDIH)=28.500     E(NOE )=23.479     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1726.986        E(kin)=762.910       temperature=951.459    |
 | Etotal =964.075    grad(E)=106.859    E(BOND)=336.423    E(ANGL)=419.471    |
 | E(IMPR)=129.521    E(VDW )=22.930     E(CDIH)=26.633     E(NOE )=29.098     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1715.328        E(kin)=846.420       temperature=1055.608   |
 | Etotal =868.908    grad(E)=100.438    E(BOND)=283.229    E(ANGL)=404.142    |
 | E(IMPR)=103.777    E(VDW )=23.950     E(CDIH)=30.966     E(NOE )=22.845     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1713.342        E(kin)=787.383       temperature=981.980    |
 | Etotal =925.960    grad(E)=102.679    E(BOND)=310.819    E(ANGL)=427.696    |
 | E(IMPR)=101.973    E(VDW )=23.926     E(CDIH)=28.494     E(NOE )=33.052     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1731.727        E(kin)=753.521       temperature=939.750    |
 | Etotal =978.206    grad(E)=111.396    E(BOND)=358.193    E(ANGL)=431.130    |
 | E(IMPR)=104.799    E(VDW )=24.021     E(CDIH)=19.061     E(NOE )=41.002     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1724.297        E(kin)=752.905       temperature=938.981    |
 | Etotal =971.392    grad(E)=108.944    E(BOND)=337.123    E(ANGL)=449.307    |
 | E(IMPR)=114.990    E(VDW )=25.092     E(CDIH)=17.559     E(NOE )=27.321     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1711.436        E(kin)=829.743       temperature=1034.809   |
 | Etotal =881.694    grad(E)=103.822    E(BOND)=292.956    E(ANGL)=423.462    |
 | E(IMPR)=94.359     E(VDW )=25.616     E(CDIH)=20.479     E(NOE )=24.823     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1713.297        E(kin)=784.622       temperature=978.537    |
 | Etotal =928.676    grad(E)=111.011    E(BOND)=298.324    E(ANGL)=454.682    |
 | E(IMPR)=116.141    E(VDW )=24.996     E(CDIH)=19.902     E(NOE )=14.630     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1711.294        E(kin)=778.114       temperature=970.421    |
 | Etotal =933.180    grad(E)=108.630    E(BOND)=267.712    E(ANGL)=486.527    |
 | E(IMPR)=107.316    E(VDW )=22.377     E(CDIH)=21.618     E(NOE )=27.630     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1718.792        E(kin)=817.677       temperature=1019.761   |
 | Etotal =901.115    grad(E)=107.008    E(BOND)=305.211    E(ANGL)=394.459    |
 | E(IMPR)=121.779    E(VDW )=20.770     E(CDIH)=27.303     E(NOE )=31.593     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1738.325        E(kin)=830.023       temperature=1035.158   |
 | Etotal =908.303    grad(E)=108.457    E(BOND)=294.428    E(ANGL)=438.723    |
 | E(IMPR)=107.803    E(VDW )=19.281     E(CDIH)=27.145     E(NOE )=20.923     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1686.700        E(kin)=797.304       temperature=994.354    |
 | Etotal =889.396    grad(E)=103.214    E(BOND)=307.143    E(ANGL)=401.196    |
 | E(IMPR)=110.976    E(VDW )=18.384     E(CDIH)=25.271     E(NOE )=26.425     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1710.457        E(kin)=808.458       temperature=1008.264   |
 | Etotal =901.999    grad(E)=104.423    E(BOND)=324.420    E(ANGL)=430.564    |
 | E(IMPR)=88.996     E(VDW )=18.148     E(CDIH)=25.298     E(NOE )=14.573     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1673.733        E(kin)=798.474       temperature=995.813    |
 | Etotal =875.259    grad(E)=100.180    E(BOND)=312.099    E(ANGL)=390.324    |
 | E(IMPR)=111.063    E(VDW )=18.035     E(CDIH)=24.925     E(NOE )=18.814     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1698.384        E(kin)=795.074       temperature=991.572    |
 | Etotal =903.309    grad(E)=103.113    E(BOND)=319.342    E(ANGL)=424.063    |
 | E(IMPR)=89.304     E(VDW )=17.390     E(CDIH)=25.928     E(NOE )=27.282     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1691.758        E(kin)=787.640       temperature=982.302    |
 | Etotal =904.117    grad(E)=102.609    E(BOND)=336.952    E(ANGL)=415.312    |
 | E(IMPR)=94.052     E(VDW )=18.604     E(CDIH)=22.344     E(NOE )=16.853     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1707.950        E(kin)=875.603       temperature=1092.004   |
 | Etotal =832.347    grad(E)=99.766     E(BOND)=282.000    E(ANGL)=389.097    |
 | E(IMPR)=98.702     E(VDW )=17.970     E(CDIH)=28.373     E(NOE )=16.204     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1700.104        E(kin)=816.552       temperature=1018.359   |
 | Etotal =883.551    grad(E)=98.099     E(BOND)=329.431    E(ANGL)=364.146    |
 | E(IMPR)=101.681    E(VDW )=18.407     E(CDIH)=35.730     E(NOE )=34.156     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1721.182        E(kin)=762.760       temperature=951.272    |
 | Etotal =958.422    grad(E)=104.881    E(BOND)=286.027    E(ANGL)=481.036    |
 | E(IMPR)=120.260    E(VDW )=18.640     E(CDIH)=29.639     E(NOE )=22.820     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1706.637        E(kin)=795.194       temperature=991.722    |
 | Etotal =911.443    grad(E)=103.815    E(BOND)=322.794    E(ANGL)=415.473    |
 | E(IMPR)=111.462    E(VDW )=18.351     E(CDIH)=26.669     E(NOE )=16.693     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1713.718        E(kin)=814.838       temperature=1016.221   |
 | Etotal =898.879    grad(E)=105.189    E(BOND)=306.039    E(ANGL)=443.833    |
 | E(IMPR)=95.431     E(VDW )=17.340     E(CDIH)=20.896     E(NOE )=15.339     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1692.591        E(kin)=799.024       temperature=996.498    |
 | Etotal =893.567    grad(E)=101.097    E(BOND)=303.441    E(ANGL)=421.729    |
 | E(IMPR)=107.907    E(VDW )=17.836     E(CDIH)=20.588     E(NOE )=22.067     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1691.359        E(kin)=802.594       temperature=1000.951   |
 | Etotal =888.765    grad(E)=100.952    E(BOND)=339.570    E(ANGL)=378.911    |
 | E(IMPR)=109.698    E(VDW )=17.827     E(CDIH)=22.501     E(NOE )=20.258     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1712.980        E(kin)=800.593       temperature=998.456    |
 | Etotal =912.387    grad(E)=103.469    E(BOND)=310.926    E(ANGL)=427.477    |
 | E(IMPR)=118.603    E(VDW )=18.351     E(CDIH)=23.365     E(NOE )=13.665     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1705.327        E(kin)=806.835       temperature=1006.239   |
 | Etotal =898.493    grad(E)=102.963    E(BOND)=280.106    E(ANGL)=428.353    |
 | E(IMPR)=123.625    E(VDW )=17.380     E(CDIH)=17.138     E(NOE )=31.890     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1696.913        E(kin)=782.476       temperature=975.861    |
 | Etotal =914.437    grad(E)=106.443    E(BOND)=288.418    E(ANGL)=456.069    |
 | E(IMPR)=107.829    E(VDW )=17.200     E(CDIH)=21.029     E(NOE )=23.892     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2593.697        E(kin)=830.975       temperature=1036.346   |
 | Etotal =1762.722   grad(E)=119.012    E(BOND)=327.878    E(ANGL)=367.167    |
 | E(IMPR)=104.462    E(VDW )=12.081     E(CDIH)=926.047    E(NOE )=25.087     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1616.189        E(kin)=765.599       temperature=954.813    |
 | Etotal =850.590    grad(E)=92.973     E(BOND)=232.148    E(ANGL)=388.061    |
 | E(IMPR)=114.507    E(VDW )=17.409     E(CDIH)=30.491     E(NOE )=67.974     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00507     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1622.398        E(kin)=765.599       temperature=954.813    |
 | Etotal =856.799    grad(E)=92.974     E(BOND)=232.148    E(ANGL)=388.061    |
 | E(IMPR)=114.507    E(VDW )=23.618     E(CDIH)=30.491     E(NOE )=67.974     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1540.688        E(kin)=686.576       temperature=856.260    |
 | Etotal =854.112    grad(E)=93.526     E(BOND)=273.396    E(ANGL)=373.003    |
 | E(IMPR)=97.921     E(VDW )=27.646     E(CDIH)=8.337      E(NOE )=73.808     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.951400     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1550.607        E(kin)=686.576       temperature=856.260    |
 | Etotal =864.031    grad(E)=93.529     E(BOND)=273.396    E(ANGL)=373.003    |
 | E(IMPR)=97.921     E(VDW )=37.565     E(CDIH)=8.337      E(NOE )=73.808     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1451.366        E(kin)=654.014       temperature=815.650    |
 | Etotal =797.353    grad(E)=82.306     E(BOND)=233.636    E(ANGL)=378.680    |
 | E(IMPR)=78.777     E(VDW )=18.918     E(CDIH)=29.968     E(NOE )=57.374     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.959588     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1457.581        E(kin)=654.014       temperature=815.650    |
 | Etotal =803.567    grad(E)=82.306     E(BOND)=233.636    E(ANGL)=378.680    |
 | E(IMPR)=78.777     E(VDW )=25.133     E(CDIH)=29.968     E(NOE )=57.374     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1398.971        E(kin)=639.715       temperature=797.818    |
 | Etotal =759.256    grad(E)=83.339     E(BOND)=247.541    E(ANGL)=306.048    |
 | E(IMPR)=89.580     E(VDW )=34.476     E(CDIH)=51.406     E(NOE )=30.206     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997272     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1411.092        E(kin)=639.715       temperature=797.818    |
 | Etotal =771.377    grad(E)=83.344     E(BOND)=247.541    E(ANGL)=306.048    |
 | E(IMPR)=89.580     E(VDW )=46.596     E(CDIH)=51.406     E(NOE )=30.206     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1328.182        E(kin)=602.545       temperature=751.461    |
 | Etotal =725.637    grad(E)=77.577     E(BOND)=254.949    E(ANGL)=270.574    |
 | E(IMPR)=77.319     E(VDW )=23.836     E(CDIH)=28.595     E(NOE )=70.363     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00195     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1335.968        E(kin)=602.545       temperature=751.461    |
 | Etotal =733.422    grad(E)=77.578     E(BOND)=254.949    E(ANGL)=270.574    |
 | E(IMPR)=77.319     E(VDW )=31.622     E(CDIH)=28.595     E(NOE )=70.363     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1237.656        E(kin)=544.934       temperature=679.612    |
 | Etotal =692.722    grad(E)=78.458     E(BOND)=197.136    E(ANGL)=322.867    |
 | E(IMPR)=73.709     E(VDW )=20.416     E(CDIH)=8.567      E(NOE )=70.026     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.970874     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1243.543        E(kin)=544.934       temperature=679.612    |
 | Etotal =698.608    grad(E)=78.464     E(BOND)=197.136    E(ANGL)=322.867    |
 | E(IMPR)=73.709     E(VDW )=26.303     E(CDIH)=8.567      E(NOE )=70.026     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1156.932        E(kin)=554.431       temperature=691.456    |
 | Etotal =602.501    grad(E)=73.704     E(BOND)=193.375    E(ANGL)=243.136    |
 | E(IMPR)=54.903     E(VDW )=27.896     E(CDIH)=23.464     E(NOE )=59.727     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06378     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1165.152        E(kin)=554.431       temperature=691.456    |
 | Etotal =610.721    grad(E)=73.702     E(BOND)=193.375    E(ANGL)=243.136    |
 | E(IMPR)=54.903     E(VDW )=36.115     E(CDIH)=23.464     E(NOE )=59.727     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1090.902        E(kin)=486.397       temperature=606.608    |
 | Etotal =604.505    grad(E)=74.229     E(BOND)=187.701    E(ANGL)=259.478    |
 | E(IMPR)=69.404     E(VDW )=23.555     E(CDIH)=14.768     E(NOE )=49.598     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01101     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1097.119        E(kin)=486.397       temperature=606.608    |
 | Etotal =610.721    grad(E)=74.236     E(BOND)=187.701    E(ANGL)=259.478    |
 | E(IMPR)=69.404     E(VDW )=29.772     E(CDIH)=14.768     E(NOE )=49.598     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=997.613         E(kin)=456.026       temperature=568.730    |
 | Etotal =541.587    grad(E)=71.235     E(BOND)=155.642    E(ANGL)=229.271    |
 | E(IMPR)=57.747     E(VDW )=29.041     E(CDIH)=19.730     E(NOE )=50.157     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03405     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1004.634        E(kin)=456.026       temperature=568.730    |
 | Etotal =548.609    grad(E)=71.261     E(BOND)=155.642    E(ANGL)=229.271    |
 | E(IMPR)=57.747     E(VDW )=36.063     E(CDIH)=19.730     E(NOE )=50.157     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=945.479         E(kin)=369.937       temperature=461.365    |
 | Etotal =575.542    grad(E)=72.468     E(BOND)=159.464    E(ANGL)=245.267    |
 | E(IMPR)=63.200     E(VDW )=42.571     E(CDIH)=16.838     E(NOE )=48.202     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.922729     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=956.693         E(kin)=369.937       temperature=461.365    |
 | Etotal =586.756    grad(E)=72.495     E(BOND)=159.464    E(ANGL)=245.267    |
 | E(IMPR)=63.200     E(VDW )=53.785     E(CDIH)=16.838     E(NOE )=48.202     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=835.702         E(kin)=366.380       temperature=456.929    |
 | Etotal =469.322    grad(E)=65.995     E(BOND)=125.465    E(ANGL)=197.518    |
 | E(IMPR)=45.054     E(VDW )=22.001     E(CDIH)=17.409     E(NOE )=61.875     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01540     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=839.212         E(kin)=366.380       temperature=456.929    |
 | Etotal =472.831    grad(E)=66.009     E(BOND)=125.465    E(ANGL)=197.518    |
 | E(IMPR)=45.054     E(VDW )=25.510     E(CDIH)=17.409     E(NOE )=61.875     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=772.003         E(kin)=316.951       temperature=395.284    |
 | Etotal =455.052    grad(E)=64.388     E(BOND)=120.477    E(ANGL)=181.029    |
 | E(IMPR)=47.971     E(VDW )=22.603     E(CDIH)=18.244     E(NOE )=64.728     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988210     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=775.316         E(kin)=316.951       temperature=395.284    |
 | Etotal =458.365    grad(E)=64.394     E(BOND)=120.477    E(ANGL)=181.029    |
 | E(IMPR)=47.971     E(VDW )=25.916     E(CDIH)=18.244     E(NOE )=64.728     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=677.503         E(kin)=300.730       temperature=375.054    |
 | Etotal =376.773    grad(E)=57.137     E(BOND)=95.425     E(ANGL)=151.840    |
 | E(IMPR)=41.172     E(VDW )=20.925     E(CDIH)=17.664     E(NOE )=49.746     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.07158     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=679.409         E(kin)=300.730       temperature=375.054    |
 | Etotal =378.679    grad(E)=57.179     E(BOND)=95.425     E(ANGL)=151.840    |
 | E(IMPR)=41.172     E(VDW )=22.831     E(CDIH)=17.664     E(NOE )=49.746     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=598.186         E(kin)=247.126       temperature=308.202    |
 | Etotal =351.060    grad(E)=53.185     E(BOND)=87.648     E(ANGL)=129.580    |
 | E(IMPR)=36.621     E(VDW )=21.331     E(CDIH)=12.543     E(NOE )=63.337     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02734     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=600.044         E(kin)=247.126       temperature=308.202    |
 | Etotal =352.918    grad(E)=53.221     E(BOND)=87.648     E(ANGL)=129.580    |
 | E(IMPR)=36.621     E(VDW )=23.188     E(CDIH)=12.543     E(NOE )=63.337     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=519.083         E(kin)=220.276       temperature=274.716    |
 | Etotal =298.807    grad(E)=49.154     E(BOND)=74.666     E(ANGL)=110.824    |
 | E(IMPR)=25.379     E(VDW )=18.884     E(CDIH)=13.243     E(NOE )=55.812     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.09886     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=520.164         E(kin)=220.276       temperature=274.716    |
 | Etotal =299.889    grad(E)=49.152     E(BOND)=74.666     E(ANGL)=110.824    |
 | E(IMPR)=25.379     E(VDW )=19.965     E(CDIH)=13.243     E(NOE )=55.812     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=432.195         E(kin)=154.674       temperature=192.901    |
 | Etotal =277.521    grad(E)=46.749     E(BOND)=57.295     E(ANGL)=101.022    |
 | E(IMPR)=32.717     E(VDW )=9.382      E(CDIH)=14.310     E(NOE )=62.796     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.964504     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=431.581         E(kin)=154.674       temperature=192.901    |
 | Etotal =276.907    grad(E)=46.746     E(BOND)=57.295     E(ANGL)=101.022    |
 | E(IMPR)=32.717     E(VDW )=8.767      E(CDIH)=14.310     E(NOE )=62.796     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=355.116         E(kin)=118.638       temperature=147.959    |
 | Etotal =236.478    grad(E)=43.548     E(BOND)=51.173     E(ANGL)=80.643     |
 | E(IMPR)=22.910     E(VDW )=5.796      E(CDIH)=10.467     E(NOE )=65.488     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986392     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=354.141         E(kin)=118.638       temperature=147.959    |
 | Etotal =235.503    grad(E)=43.529     E(BOND)=51.173     E(ANGL)=80.643     |
 | E(IMPR)=22.910     E(VDW )=4.821      E(CDIH)=10.467     E(NOE )=65.488     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=264.651         E(kin)=78.276        temperature=97.622     |
 | Etotal =186.375    grad(E)=32.901     E(BOND)=35.376     E(ANGL)=61.782     |
 | E(IMPR)=13.655     E(VDW )=6.558      E(CDIH)=10.772     E(NOE )=58.231     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.976216     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =131.097    grad(E)=3.102      E(BOND)=5.640      E(ANGL)=23.438     |
 | E(IMPR)=4.125      E(VDW )=30.153     E(CDIH)=11.284     E(NOE )=56.457     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =126.421    grad(E)=1.342      E(BOND)=4.822      E(ANGL)=22.830     |
 | E(IMPR)=3.858      E(VDW )=27.509     E(CDIH)=11.091     E(NOE )=56.312     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0001 -----------------------
 | Etotal =123.962    grad(E)=1.443      E(BOND)=4.550      E(ANGL)=21.828     |
 | E(IMPR)=3.505      E(VDW )=25.172     E(CDIH)=9.667      E(NOE )=59.239     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.579    grad(E)=2.091      E(BOND)=4.338      E(ANGL)=21.210     |
 | E(IMPR)=3.082      E(VDW )=22.914     E(CDIH)=9.316      E(NOE )=60.718     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.587    grad(E)=1.540      E(BOND)=4.350      E(ANGL)=20.524     |
 | E(IMPR)=3.448      E(VDW )=21.745     E(CDIH)=10.053     E(NOE )=59.467     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.096    grad(E)=1.002      E(BOND)=4.163      E(ANGL)=20.022     |
 | E(IMPR)=3.568      E(VDW )=20.647     E(CDIH)=10.600     E(NOE )=59.095     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.276    grad(E)=1.008      E(BOND)=3.897      E(ANGL)=19.799     |
 | E(IMPR)=3.394      E(VDW )=20.343     E(CDIH)=10.143     E(NOE )=59.699     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.659    grad(E)=0.957      E(BOND)=3.819      E(ANGL)=19.584     |
 | E(IMPR)=3.424      E(VDW )=19.960     E(CDIH)=9.870      E(NOE )=60.002     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.119    grad(E)=0.788      E(BOND)=3.992      E(ANGL)=19.602     |
 | E(IMPR)=3.394      E(VDW )=19.833     E(CDIH)=9.911      E(NOE )=59.387     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.626    grad(E)=0.511      E(BOND)=4.046      E(ANGL)=19.305     |
 | E(IMPR)=3.293      E(VDW )=19.861     E(CDIH)=10.062     E(NOE )=59.059     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.376    grad(E)=0.563      E(BOND)=4.017      E(ANGL)=19.227     |
 | E(IMPR)=3.328      E(VDW )=19.914     E(CDIH)=10.178     E(NOE )=58.712     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.075    grad(E)=0.591      E(BOND)=4.054      E(ANGL)=19.019     |
 | E(IMPR)=3.328      E(VDW )=19.691     E(CDIH)=10.343     E(NOE )=58.639     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.829    grad(E)=0.467      E(BOND)=3.992      E(ANGL)=18.967     |
 | E(IMPR)=3.422      E(VDW )=19.372     E(CDIH)=10.281     E(NOE )=58.796     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.567    grad(E)=0.608      E(BOND)=3.901      E(ANGL)=19.184     |
 | E(IMPR)=3.401      E(VDW )=19.131     E(CDIH)=10.186     E(NOE )=58.763     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.325    grad(E)=0.520      E(BOND)=3.825      E(ANGL)=19.277     |
 | E(IMPR)=3.523      E(VDW )=19.298     E(CDIH)=10.100     E(NOE )=58.302     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.140    grad(E)=0.442      E(BOND)=3.805      E(ANGL)=19.234     |
 | E(IMPR)=3.583      E(VDW )=19.115     E(CDIH)=10.263     E(NOE )=58.141     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.936    grad(E)=0.550      E(BOND)=3.796      E(ANGL)=19.202     |
 | E(IMPR)=3.597      E(VDW )=19.010     E(CDIH)=10.173     E(NOE )=58.158     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.692    grad(E)=0.317      E(BOND)=3.779      E(ANGL)=19.118     |
 | E(IMPR)=3.509      E(VDW )=18.952     E(CDIH)=10.060     E(NOE )=58.273     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.515    grad(E)=0.522      E(BOND)=3.728      E(ANGL)=19.181     |
 | E(IMPR)=3.572      E(VDW )=18.745     E(CDIH)=10.131     E(NOE )=58.158     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.289    grad(E)=0.587      E(BOND)=3.719      E(ANGL)=19.210     |
 | E(IMPR)=3.527      E(VDW )=18.670     E(CDIH)=10.018     E(NOE )=58.146     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0001 -----------------------
 | Etotal =113.138    grad(E)=0.441      E(BOND)=3.706      E(ANGL)=19.101     |
 | E(IMPR)=3.513      E(VDW )=18.744     E(CDIH)=10.036     E(NOE )=58.038     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.966    grad(E)=0.426      E(BOND)=3.869      E(ANGL)=18.987     |
 | E(IMPR)=3.477      E(VDW )=18.603     E(CDIH)=10.305     E(NOE )=57.725     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.681    grad(E)=0.593      E(BOND)=3.895      E(ANGL)=18.653     |
 | E(IMPR)=3.544      E(VDW )=18.390     E(CDIH)=10.700     E(NOE )=57.499     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.419    grad(E)=0.551      E(BOND)=4.022      E(ANGL)=18.751     |
 | E(IMPR)=3.395      E(VDW )=18.206     E(CDIH)=10.806     E(NOE )=57.239     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.175    grad(E)=0.508      E(BOND)=3.948      E(ANGL)=18.926     |
 | E(IMPR)=3.489      E(VDW )=18.004     E(CDIH)=10.758     E(NOE )=57.048     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.984    grad(E)=0.381      E(BOND)=3.808      E(ANGL)=19.125     |
 | E(IMPR)=3.439      E(VDW )=17.685     E(CDIH)=10.852     E(NOE )=57.074     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.863    grad(E)=0.408      E(BOND)=3.827      E(ANGL)=18.844     |
 | E(IMPR)=3.476      E(VDW )=17.670     E(CDIH)=10.927     E(NOE )=57.120     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.758    grad(E)=0.313      E(BOND)=3.924      E(ANGL)=18.556     |
 | E(IMPR)=3.412      E(VDW )=17.855     E(CDIH)=11.036     E(NOE )=56.975     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.642    grad(E)=0.429      E(BOND)=3.993      E(ANGL)=18.484     |
 | E(IMPR)=3.405      E(VDW )=17.697     E(CDIH)=11.039     E(NOE )=57.024     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.494    grad(E)=0.467      E(BOND)=3.952      E(ANGL)=18.479     |
 | E(IMPR)=3.424      E(VDW )=17.475     E(CDIH)=10.815     E(NOE )=57.350     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.370    grad(E)=0.368      E(BOND)=3.805      E(ANGL)=18.647     |
 | E(IMPR)=3.372      E(VDW )=17.223     E(CDIH)=10.666     E(NOE )=57.656     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.285    grad(E)=0.291      E(BOND)=3.721      E(ANGL)=18.583     |
 | E(IMPR)=3.350      E(VDW )=17.302     E(CDIH)=10.597     E(NOE )=57.733     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.142    grad(E)=0.335      E(BOND)=3.757      E(ANGL)=18.612     |
 | E(IMPR)=3.347      E(VDW )=17.285     E(CDIH)=10.504     E(NOE )=57.637     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.049    grad(E)=0.376      E(BOND)=3.749      E(ANGL)=18.668     |
 | E(IMPR)=3.353      E(VDW )=17.189     E(CDIH)=10.500     E(NOE )=57.591     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.976    grad(E)=0.365      E(BOND)=3.726      E(ANGL)=18.694     |
 | E(IMPR)=3.393      E(VDW )=17.104     E(CDIH)=10.547     E(NOE )=57.511     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.877    grad(E)=0.396      E(BOND)=3.613      E(ANGL)=18.702     |
 | E(IMPR)=3.412      E(VDW )=17.098     E(CDIH)=10.555     E(NOE )=57.496     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.760    grad(E)=0.418      E(BOND)=3.563      E(ANGL)=18.755     |
 | E(IMPR)=3.399      E(VDW )=16.974     E(CDIH)=10.374     E(NOE )=57.695     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.567    grad(E)=0.505      E(BOND)=3.632      E(ANGL)=18.560     |
 | E(IMPR)=3.438      E(VDW )=16.884     E(CDIH)=10.182     E(NOE )=57.872     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.308    grad(E)=0.660      E(BOND)=3.641      E(ANGL)=18.748     |
 | E(IMPR)=3.367      E(VDW )=16.556     E(CDIH)=10.427     E(NOE )=57.568     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.950    grad(E)=0.610      E(BOND)=3.661      E(ANGL)=18.785     |
 | E(IMPR)=3.303      E(VDW )=16.273     E(CDIH)=10.722     E(NOE )=57.207     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.099 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.099  E(NOE)=  42.473

 NOEPRI: RMS diff. =   0.084,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.084,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.842137E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.672  Energy=    0.009 C=    1.000 Equil=  -70.065 Delta=   -5.393
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.066  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.696
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.708
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.70791     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.366859E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.499
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.498656     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.389
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.389402     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_46.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_46.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    47.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.122792755E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.29325     -0.01581     -0.16742
         ang. mom. [amu A/ps]  : -29962.96823 -57926.27645 -13686.78330
         kin. ener. [Kcal/mol] :      3.67358
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1557.067        E(kin)=777.538       temperature=969.703    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1959.964        E(kin)=801.297       temperature=999.334    |
 | Etotal =1158.666   grad(E)=54.659     E(BOND)=202.541    E(ANGL)=383.445    |
 | E(IMPR)=114.566    E(VDW )=11.140     E(CDIH)=158.016    E(NOE )=288.959    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1889.087        E(kin)=812.149       temperature=1012.867   |
 | Etotal =1076.938   grad(E)=56.652     E(BOND)=200.840    E(ANGL)=381.113    |
 | E(IMPR)=118.951    E(VDW )=13.075     E(CDIH)=125.042    E(NOE )=237.918    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1798.274        E(kin)=830.152       temperature=1035.319   |
 | Etotal =968.122    grad(E)=53.737     E(BOND)=181.793    E(ANGL)=353.562    |
 | E(IMPR)=101.326    E(VDW )=14.805     E(CDIH)=109.151    E(NOE )=207.486    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1751.024        E(kin)=800.924       temperature=998.868    |
 | Etotal =950.101    grad(E)=54.983     E(BOND)=201.470    E(ANGL)=340.280    |
 | E(IMPR)=94.404     E(VDW )=20.723     E(CDIH)=85.678     E(NOE )=207.546    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1721.692        E(kin)=774.876       temperature=966.382    |
 | Etotal =946.816    grad(E)=53.610     E(BOND)=197.243    E(ANGL)=357.790    |
 | E(IMPR)=118.322    E(VDW )=22.728     E(CDIH)=86.262     E(NOE )=164.470    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1707.396        E(kin)=805.954       temperature=1005.142   |
 | Etotal =901.442    grad(E)=54.579     E(BOND)=184.077    E(ANGL)=367.359    |
 | E(IMPR)=88.563     E(VDW )=26.071     E(CDIH)=84.107     E(NOE )=151.264    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1692.837        E(kin)=757.134       temperature=944.255    |
 | Etotal =935.703    grad(E)=52.983     E(BOND)=184.612    E(ANGL)=396.772    |
 | E(IMPR)=96.201     E(VDW )=30.296     E(CDIH)=103.668    E(NOE )=124.153    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1742.298        E(kin)=804.326       temperature=1003.111   |
 | Etotal =937.972    grad(E)=53.803     E(BOND)=175.815    E(ANGL)=391.483    |
 | E(IMPR)=108.561    E(VDW )=27.398     E(CDIH)=99.534     E(NOE )=135.180    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1767.714        E(kin)=832.614       temperature=1038.390   |
 | Etotal =935.100    grad(E)=52.293     E(BOND)=192.362    E(ANGL)=343.311    |
 | E(IMPR)=120.264    E(VDW )=30.853     E(CDIH)=79.099     E(NOE )=169.211    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1760.892        E(kin)=783.147       temperature=976.697    |
 | Etotal =977.745    grad(E)=52.836     E(BOND)=197.161    E(ANGL)=415.013    |
 | E(IMPR)=92.696     E(VDW )=31.422     E(CDIH)=65.250     E(NOE )=176.203    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1774.026        E(kin)=797.042       temperature=994.027    |
 | Etotal =976.984    grad(E)=55.647     E(BOND)=211.360    E(ANGL)=379.369    |
 | E(IMPR)=107.972    E(VDW )=29.284     E(CDIH)=78.057     E(NOE )=170.942    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1713.354        E(kin)=808.589       temperature=1008.428   |
 | Etotal =904.765    grad(E)=54.564     E(BOND)=218.163    E(ANGL)=326.040    |
 | E(IMPR)=111.980    E(VDW )=26.616     E(CDIH)=82.595     E(NOE )=139.371    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1655.573        E(kin)=836.868       temperature=1043.696   |
 | Etotal =818.705    grad(E)=52.379     E(BOND)=180.673    E(ANGL)=337.188    |
 | E(IMPR)=85.233     E(VDW )=23.360     E(CDIH)=66.801     E(NOE )=125.450    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1613.960        E(kin)=836.066       temperature=1042.695   |
 | Etotal =777.894    grad(E)=52.671     E(BOND)=160.689    E(ANGL)=311.062    |
 | E(IMPR)=78.322     E(VDW )=20.839     E(CDIH)=80.744     E(NOE )=126.238    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1614.164        E(kin)=810.829       temperature=1011.221   |
 | Etotal =803.335    grad(E)=53.710     E(BOND)=179.805    E(ANGL)=320.436    |
 | E(IMPR)=69.288     E(VDW )=17.678     E(CDIH)=90.948     E(NOE )=125.180    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1606.489        E(kin)=802.000       temperature=1000.210   |
 | Etotal =804.489    grad(E)=53.068     E(BOND)=169.936    E(ANGL)=335.581    |
 | E(IMPR)=84.409     E(VDW )=16.663     E(CDIH)=88.054     E(NOE )=109.846    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1556.122        E(kin)=811.313       temperature=1011.824   |
 | Etotal =744.809    grad(E)=52.465     E(BOND)=168.923    E(ANGL)=337.966    |
 | E(IMPR)=64.557     E(VDW )=18.703     E(CDIH)=78.012     E(NOE )=76.648     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1538.189        E(kin)=789.022       temperature=984.025    |
 | Etotal =749.167    grad(E)=50.722     E(BOND)=175.606    E(ANGL)=348.233    |
 | E(IMPR)=84.193     E(VDW )=21.667     E(CDIH)=93.527     E(NOE )=25.941     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1565.142        E(kin)=820.610       temperature=1023.419   |
 | Etotal =744.532    grad(E)=49.936     E(BOND)=157.262    E(ANGL)=344.878    |
 | E(IMPR)=91.547     E(VDW )=24.631     E(CDIH)=90.984     E(NOE )=35.230     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1565.505        E(kin)=802.083       temperature=1000.313   |
 | Etotal =763.422    grad(E)=50.669     E(BOND)=178.866    E(ANGL)=340.808    |
 | E(IMPR)=91.252     E(VDW )=30.947     E(CDIH)=75.663     E(NOE )=45.886     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1636.327        E(kin)=810.039       temperature=1010.236   |
 | Etotal =826.288    grad(E)=52.979     E(BOND)=187.906    E(ANGL)=382.309    |
 | E(IMPR)=90.866     E(VDW )=37.009     E(CDIH)=90.067     E(NOE )=38.131     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1592.731        E(kin)=808.876       temperature=1008.786   |
 | Etotal =783.855    grad(E)=52.278     E(BOND)=178.142    E(ANGL)=367.263    |
 | E(IMPR)=84.889     E(VDW )=42.755     E(CDIH)=85.125     E(NOE )=25.681     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1546.755        E(kin)=813.052       temperature=1013.993   |
 | Etotal =733.703    grad(E)=51.765     E(BOND)=185.779    E(ANGL)=332.579    |
 | E(IMPR)=77.924     E(VDW )=41.007     E(CDIH)=76.568     E(NOE )=19.846     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1494.255        E(kin)=776.755       temperature=968.726    |
 | Etotal =717.500    grad(E)=52.696     E(BOND)=200.531    E(ANGL)=331.178    |
 | E(IMPR)=74.214     E(VDW )=34.402     E(CDIH)=61.898     E(NOE )=15.277     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1554.039        E(kin)=783.909       temperature=977.648    |
 | Etotal =770.129    grad(E)=49.222     E(BOND)=145.050    E(ANGL)=401.500    |
 | E(IMPR)=92.838     E(VDW )=33.513     E(CDIH)=74.763     E(NOE )=22.466     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1614.019        E(kin)=775.523       temperature=967.189    |
 | Etotal =838.496    grad(E)=54.022     E(BOND)=172.367    E(ANGL)=402.015    |
 | E(IMPR)=144.081    E(VDW )=30.531     E(CDIH)=73.193     E(NOE )=16.310     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1507.407        E(kin)=804.420       temperature=1003.228   |
 | Etotal =702.987    grad(E)=52.226     E(BOND)=159.442    E(ANGL)=344.872    |
 | E(IMPR)=102.539    E(VDW )=26.895     E(CDIH)=55.651     E(NOE )=13.589     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1520.061        E(kin)=808.002       temperature=1007.695   |
 | Etotal =712.059    grad(E)=51.047     E(BOND)=183.121    E(ANGL)=348.317    |
 | E(IMPR)=88.294     E(VDW )=25.139     E(CDIH)=54.173     E(NOE )=13.015     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1537.819        E(kin)=798.721       temperature=996.121    |
 | Etotal =739.098    grad(E)=51.952     E(BOND)=174.609    E(ANGL)=380.139    |
 | E(IMPR)=78.973     E(VDW )=21.002     E(CDIH)=61.103     E(NOE )=23.272     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1528.111        E(kin)=795.623       temperature=992.257    |
 | Etotal =732.488    grad(E)=52.647     E(BOND)=197.063    E(ANGL)=351.203    |
 | E(IMPR)=81.898     E(VDW )=21.052     E(CDIH)=62.119     E(NOE )=19.153     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1547.392        E(kin)=792.102       temperature=987.865    |
 | Etotal =755.290    grad(E)=52.109     E(BOND)=173.761    E(ANGL)=390.561    |
 | E(IMPR)=84.087     E(VDW )=21.344     E(CDIH)=63.512     E(NOE )=22.027     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1565.228        E(kin)=783.619       temperature=977.287    |
 | Etotal =781.608    grad(E)=54.950     E(BOND)=202.000    E(ANGL)=369.242    |
 | E(IMPR)=101.017    E(VDW )=22.467     E(CDIH)=56.102     E(NOE )=30.780     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1485.655        E(kin)=749.534       temperature=934.778    |
 | Etotal =736.120    grad(E)=53.660     E(BOND)=184.200    E(ANGL)=370.016    |
 | E(IMPR)=92.714     E(VDW )=24.842     E(CDIH)=40.992     E(NOE )=23.356     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1541.536        E(kin)=801.342       temperature=999.389    |
 | Etotal =740.194    grad(E)=53.405     E(BOND)=186.409    E(ANGL)=353.914    |
 | E(IMPR)=98.959     E(VDW )=27.052     E(CDIH)=41.257     E(NOE )=32.603     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1564.656        E(kin)=813.633       temperature=1014.718   |
 | Etotal =751.023    grad(E)=54.592     E(BOND)=197.639    E(ANGL)=339.966    |
 | E(IMPR)=95.967     E(VDW )=27.383     E(CDIH)=44.045     E(NOE )=46.024     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1529.103        E(kin)=821.695       temperature=1024.773   |
 | Etotal =707.408    grad(E)=54.089     E(BOND)=194.426    E(ANGL)=330.422    |
 | E(IMPR)=90.486     E(VDW )=25.865     E(CDIH)=45.375     E(NOE )=20.833     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1560.224        E(kin)=796.127       temperature=992.886    |
 | Etotal =764.097    grad(E)=53.556     E(BOND)=219.658    E(ANGL)=346.054    |
 | E(IMPR)=80.282     E(VDW )=24.590     E(CDIH)=58.059     E(NOE )=35.452     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1604.291        E(kin)=809.425       temperature=1009.470   |
 | Etotal =794.866    grad(E)=54.502     E(BOND)=190.602    E(ANGL)=394.371    |
 | E(IMPR)=89.547     E(VDW )=23.914     E(CDIH)=58.267     E(NOE )=38.165     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1533.505        E(kin)=781.134       temperature=974.188    |
 | Etotal =752.370    grad(E)=54.070     E(BOND)=191.303    E(ANGL)=394.180    |
 | E(IMPR)=82.583     E(VDW )=23.554     E(CDIH)=34.483     E(NOE )=26.267     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1572.334        E(kin)=806.672       temperature=1006.037   |
 | Etotal =765.661    grad(E)=55.371     E(BOND)=173.154    E(ANGL)=358.881    |
 | E(IMPR)=128.441    E(VDW )=24.122     E(CDIH)=48.153     E(NOE )=32.910     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1585.498        E(kin)=770.165       temperature=960.507    |
 | Etotal =815.333    grad(E)=58.567     E(BOND)=187.646    E(ANGL)=435.901    |
 | E(IMPR)=96.993     E(VDW )=23.545     E(CDIH)=57.126     E(NOE )=14.121     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1563.989        E(kin)=818.131       temperature=1020.328   |
 | Etotal =745.858    grad(E)=53.544     E(BOND)=204.250    E(ANGL)=362.453    |
 | E(IMPR)=81.368     E(VDW )=22.427     E(CDIH)=52.189     E(NOE )=23.170     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1617.131        E(kin)=823.122       temperature=1026.552   |
 | Etotal =794.009    grad(E)=55.980     E(BOND)=188.934    E(ANGL)=399.865    |
 | E(IMPR)=89.435     E(VDW )=22.390     E(CDIH)=61.785     E(NOE )=31.600     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1589.484        E(kin)=783.149       temperature=976.701    |
 | Etotal =806.335    grad(E)=54.125     E(BOND)=182.346    E(ANGL)=424.316    |
 | E(IMPR)=77.820     E(VDW )=23.275     E(CDIH)=73.812     E(NOE )=24.766     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1615.960        E(kin)=758.480       temperature=945.935    |
 | Etotal =857.479    grad(E)=57.403     E(BOND)=227.839    E(ANGL)=412.412    |
 | E(IMPR)=88.821     E(VDW )=25.644     E(CDIH)=76.227     E(NOE )=26.536     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1631.272        E(kin)=805.529       temperature=1004.611   |
 | Etotal =825.743    grad(E)=55.191     E(BOND)=226.043    E(ANGL)=380.948    |
 | E(IMPR)=79.895     E(VDW )=28.050     E(CDIH)=82.743     E(NOE )=28.063     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1574.653        E(kin)=840.569       temperature=1048.312   |
 | Etotal =734.084    grad(E)=55.703     E(BOND)=200.318    E(ANGL)=326.163    |
 | E(IMPR)=82.270     E(VDW )=30.389     E(CDIH)=63.496     E(NOE )=31.447     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1578.563        E(kin)=786.763       temperature=981.208    |
 | Etotal =791.799    grad(E)=57.041     E(BOND)=222.764    E(ANGL)=343.713    |
 | E(IMPR)=90.825     E(VDW )=32.253     E(CDIH)=65.665     E(NOE )=36.581     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1643.773        E(kin)=794.693       temperature=991.098    |
 | Etotal =849.080    grad(E)=59.401     E(BOND)=210.562    E(ANGL)=387.970    |
 | E(IMPR)=104.018    E(VDW )=36.909     E(CDIH)=57.085     E(NOE )=52.535     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1598.524        E(kin)=766.645       temperature=956.118    |
 | Etotal =831.878    grad(E)=61.330     E(BOND)=216.227    E(ANGL)=407.962    |
 | E(IMPR)=81.681     E(VDW )=42.086     E(CDIH)=44.648     E(NOE )=39.273     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1571.193        E(kin)=787.760       temperature=982.451    |
 | Etotal =783.433    grad(E)=56.570     E(BOND)=250.536    E(ANGL)=353.531    |
 | E(IMPR)=85.102     E(VDW )=41.043     E(CDIH)=33.236     E(NOE )=19.986     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1597.648        E(kin)=800.116       temperature=997.860    |
 | Etotal =797.533    grad(E)=57.232     E(BOND)=231.264    E(ANGL)=351.920    |
 | E(IMPR)=120.343    E(VDW )=39.955     E(CDIH)=28.940     E(NOE )=25.111     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1582.751        E(kin)=789.132       temperature=984.162    |
 | Etotal =793.620    grad(E)=57.801     E(BOND)=209.162    E(ANGL)=382.092    |
 | E(IMPR)=108.951    E(VDW )=41.531     E(CDIH)=31.647     E(NOE )=20.238     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1568.734        E(kin)=826.512       temperature=1030.780   |
 | Etotal =742.222    grad(E)=57.967     E(BOND)=208.582    E(ANGL)=355.463    |
 | E(IMPR)=87.108     E(VDW )=42.167     E(CDIH)=25.257     E(NOE )=23.644     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1602.047        E(kin)=785.806       temperature=980.014    |
 | Etotal =816.241    grad(E)=58.177     E(BOND)=230.584    E(ANGL)=396.854    |
 | E(IMPR)=88.749     E(VDW )=42.306     E(CDIH)=37.574     E(NOE )=20.175     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1606.523        E(kin)=815.683       temperature=1017.275   |
 | Etotal =790.839    grad(E)=59.520     E(BOND)=206.448    E(ANGL)=381.115    |
 | E(IMPR)=91.859     E(VDW )=41.409     E(CDIH)=39.211     E(NOE )=30.797     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1575.486        E(kin)=826.415       temperature=1030.660   |
 | Etotal =749.071    grad(E)=57.155     E(BOND)=206.676    E(ANGL)=351.174    |
 | E(IMPR)=74.471     E(VDW )=38.748     E(CDIH)=45.274     E(NOE )=32.728     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1577.244        E(kin)=815.627       temperature=1017.205   |
 | Etotal =761.617    grad(E)=58.969     E(BOND)=222.596    E(ANGL)=339.664    |
 | E(IMPR)=84.845     E(VDW )=34.632     E(CDIH)=54.793     E(NOE )=25.087     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1570.795        E(kin)=811.192       temperature=1011.674   |
 | Etotal =759.603    grad(E)=56.337     E(BOND)=207.749    E(ANGL)=352.722    |
 | E(IMPR)=90.776     E(VDW )=30.411     E(CDIH)=59.912     E(NOE )=18.033     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1562.780        E(kin)=824.521       temperature=1028.297   |
 | Etotal =738.259    grad(E)=57.153     E(BOND)=200.063    E(ANGL)=341.170    |
 | E(IMPR)=104.519    E(VDW )=25.653     E(CDIH)=51.096     E(NOE )=15.758     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1518.495        E(kin)=808.728       temperature=1008.600   |
 | Etotal =709.768    grad(E)=54.804     E(BOND)=201.964    E(ANGL)=323.749    |
 | E(IMPR)=97.610     E(VDW )=22.989     E(CDIH)=47.989     E(NOE )=15.467     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1532.720        E(kin)=788.561       temperature=983.450    |
 | Etotal =744.159    grad(E)=58.756     E(BOND)=183.139    E(ANGL)=357.303    |
 | E(IMPR)=102.749    E(VDW )=22.338     E(CDIH)=61.024     E(NOE )=17.607     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1565.690        E(kin)=809.449       temperature=1009.501   |
 | Etotal =756.241    grad(E)=56.584     E(BOND)=202.965    E(ANGL)=373.556    |
 | E(IMPR)=65.794     E(VDW )=24.544     E(CDIH)=73.081     E(NOE )=16.300     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1577.504        E(kin)=770.417       temperature=960.822    |
 | Etotal =807.087    grad(E)=57.522     E(BOND)=217.073    E(ANGL)=382.793    |
 | E(IMPR)=84.181     E(VDW )=26.678     E(CDIH)=76.426     E(NOE )=19.935     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1592.958        E(kin)=817.893       temperature=1020.031   |
 | Etotal =775.065    grad(E)=54.842     E(BOND)=202.127    E(ANGL)=354.531    |
 | E(IMPR)=99.952     E(VDW )=27.263     E(CDIH)=74.681     E(NOE )=16.511     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1587.220        E(kin)=795.241       temperature=991.781    |
 | Etotal =791.978    grad(E)=59.115     E(BOND)=221.573    E(ANGL)=377.085    |
 | E(IMPR)=90.176     E(VDW )=23.926     E(CDIH)=60.570     E(NOE )=18.649     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1609.024        E(kin)=834.556       temperature=1040.812   |
 | Etotal =774.468    grad(E)=61.225     E(BOND)=230.839    E(ANGL)=358.549    |
 | E(IMPR)=86.007     E(VDW )=22.370     E(CDIH)=44.472     E(NOE )=32.232     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1582.111        E(kin)=854.186       temperature=1065.293   |
 | Etotal =727.925    grad(E)=56.249     E(BOND)=201.783    E(ANGL)=348.090    |
 | E(IMPR)=78.753     E(VDW )=20.031     E(CDIH)=54.274     E(NOE )=24.994     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1563.135        E(kin)=792.543       temperature=988.416    |
 | Etotal =770.592    grad(E)=57.251     E(BOND)=218.703    E(ANGL)=376.886    |
 | E(IMPR)=87.346     E(VDW )=18.327     E(CDIH)=46.121     E(NOE )=23.210     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1525.519        E(kin)=820.437       temperature=1023.203   |
 | Etotal =705.082    grad(E)=55.844     E(BOND)=210.016    E(ANGL)=352.725    |
 | E(IMPR)=60.078     E(VDW )=17.420     E(CDIH)=45.484     E(NOE )=19.360     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1578.390        E(kin)=812.549       temperature=1013.366   |
 | Etotal =765.841    grad(E)=57.333     E(BOND)=218.029    E(ANGL)=371.765    |
 | E(IMPR)=91.265     E(VDW )=18.905     E(CDIH)=41.494     E(NOE )=24.383     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1554.734        E(kin)=824.819       temperature=1028.668   |
 | Etotal =729.915    grad(E)=60.158     E(BOND)=221.868    E(ANGL)=358.172    |
 | E(IMPR)=77.791     E(VDW )=18.179     E(CDIH)=33.192     E(NOE )=20.714     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1591.371        E(kin)=813.829       temperature=1014.963   |
 | Etotal =777.542    grad(E)=61.602     E(BOND)=233.455    E(ANGL)=374.992    |
 | E(IMPR)=79.049     E(VDW )=19.824     E(CDIH)=47.786     E(NOE )=22.436     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1591.318        E(kin)=805.566       temperature=1004.657   |
 | Etotal =785.752    grad(E)=58.640     E(BOND)=242.202    E(ANGL)=374.945    |
 | E(IMPR)=80.154     E(VDW )=21.443     E(CDIH)=42.624     E(NOE )=24.384     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1577.106        E(kin)=816.276       temperature=1018.014   |
 | Etotal =760.830    grad(E)=57.361     E(BOND)=234.996    E(ANGL)=351.961    |
 | E(IMPR)=83.991     E(VDW )=20.870     E(CDIH)=39.784     E(NOE )=29.229     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1581.175        E(kin)=786.293       temperature=980.621    |
 | Etotal =794.882    grad(E)=58.939     E(BOND)=214.301    E(ANGL)=423.458    |
 | E(IMPR)=69.969     E(VDW )=21.828     E(CDIH)=47.331     E(NOE )=17.996     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1561.602        E(kin)=824.501       temperature=1028.272   |
 | Etotal =737.101    grad(E)=58.107     E(BOND)=228.037    E(ANGL)=359.093    |
 | E(IMPR)=58.520     E(VDW )=21.656     E(CDIH)=49.225     E(NOE )=20.570     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1567.596        E(kin)=825.205       temperature=1029.150   |
 | Etotal =742.391    grad(E)=56.688     E(BOND)=206.254    E(ANGL)=365.245    |
 | E(IMPR)=75.717     E(VDW )=17.751     E(CDIH)=42.239     E(NOE )=35.185     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1557.834        E(kin)=800.962       temperature=998.916    |
 | Etotal =756.872    grad(E)=58.087     E(BOND)=239.542    E(ANGL)=354.507    |
 | E(IMPR)=81.040     E(VDW )=19.429     E(CDIH)=36.428     E(NOE )=25.926     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1604.888        E(kin)=767.835       temperature=957.601    |
 | Etotal =837.053    grad(E)=60.588     E(BOND)=242.131    E(ANGL)=420.835    |
 | E(IMPR)=93.568     E(VDW )=18.135     E(CDIH)=40.586     E(NOE )=21.798     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1575.353        E(kin)=842.497       temperature=1050.716   |
 | Etotal =732.855    grad(E)=58.624     E(BOND)=209.766    E(ANGL)=372.472    |
 | E(IMPR)=81.803     E(VDW )=16.936     E(CDIH)=32.667     E(NOE )=19.212     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1567.172        E(kin)=786.269       temperature=980.592    |
 | Etotal =780.902    grad(E)=59.900     E(BOND)=228.875    E(ANGL)=411.408    |
 | E(IMPR)=74.029     E(VDW )=17.965     E(CDIH)=29.462     E(NOE )=19.163     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1574.913        E(kin)=817.429       temperature=1019.453   |
 | Etotal =757.484    grad(E)=57.385     E(BOND)=257.424    E(ANGL)=351.484    |
 | E(IMPR)=66.244     E(VDW )=18.978     E(CDIH)=43.950     E(NOE )=19.404     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1553.567        E(kin)=811.082       temperature=1011.537   |
 | Etotal =742.485    grad(E)=55.800     E(BOND)=214.069    E(ANGL)=389.689    |
 | E(IMPR)=66.355     E(VDW )=16.977     E(CDIH)=40.893     E(NOE )=14.503     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1603.710        E(kin)=813.531       temperature=1014.591   |
 | Etotal =790.178    grad(E)=59.046     E(BOND)=237.905    E(ANGL)=388.188    |
 | E(IMPR)=90.126     E(VDW )=16.498     E(CDIH)=41.948     E(NOE )=15.514     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1584.726        E(kin)=806.285       temperature=1005.554   |
 | Etotal =778.442    grad(E)=61.634     E(BOND)=213.985    E(ANGL)=374.157    |
 | E(IMPR)=99.687     E(VDW )=17.205     E(CDIH)=46.129     E(NOE )=27.278     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1574.020        E(kin)=821.745       temperature=1024.835   |
 | Etotal =752.275    grad(E)=60.344     E(BOND)=227.067    E(ANGL)=373.172    |
 | E(IMPR)=69.780     E(VDW )=16.370     E(CDIH)=40.176     E(NOE )=25.711     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1571.463        E(kin)=785.232       temperature=979.298    |
 | Etotal =786.231    grad(E)=63.149     E(BOND)=212.476    E(ANGL)=410.950    |
 | E(IMPR)=87.895     E(VDW )=17.287     E(CDIH)=34.484     E(NOE )=23.140     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1568.822        E(kin)=764.172       temperature=953.032    |
 | Etotal =804.650    grad(E)=62.453     E(BOND)=247.010    E(ANGL)=390.654    |
 | E(IMPR)=92.242     E(VDW )=18.573     E(CDIH)=36.641     E(NOE )=19.529     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1602.046        E(kin)=792.876       temperature=988.831    |
 | Etotal =809.171    grad(E)=61.749     E(BOND)=234.481    E(ANGL)=384.520    |
 | E(IMPR)=112.112    E(VDW )=21.398     E(CDIH)=36.458     E(NOE )=20.202     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1649.756        E(kin)=826.689       temperature=1031.001   |
 | Etotal =823.067    grad(E)=60.725     E(BOND)=265.704    E(ANGL)=375.405    |
 | E(IMPR)=98.551     E(VDW )=21.358     E(CDIH)=41.529     E(NOE )=20.519     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1634.486        E(kin)=782.127       temperature=975.425    |
 | Etotal =852.359    grad(E)=61.948     E(BOND)=249.086    E(ANGL)=411.835    |
 | E(IMPR)=109.875    E(VDW )=22.545     E(CDIH)=42.718     E(NOE )=16.299     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1625.596        E(kin)=893.252       temperature=1114.015   |
 | Etotal =732.344    grad(E)=58.024     E(BOND)=219.310    E(ANGL)=356.127    |
 | E(IMPR)=72.691     E(VDW )=21.628     E(CDIH)=46.300     E(NOE )=16.288     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1604.019        E(kin)=740.582       temperature=923.612    |
 | Etotal =863.437    grad(E)=63.365     E(BOND)=248.510    E(ANGL)=423.843    |
 | E(IMPR)=98.835     E(VDW )=18.854     E(CDIH)=49.027     E(NOE )=24.369     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1599.132        E(kin)=822.567       temperature=1025.860   |
 | Etotal =776.565    grad(E)=60.370     E(BOND)=203.982    E(ANGL)=411.607    |
 | E(IMPR)=75.615     E(VDW )=15.668     E(CDIH)=47.532     E(NOE )=22.160     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1609.394        E(kin)=785.077       temperature=979.105    |
 | Etotal =824.316    grad(E)=61.595     E(BOND)=268.022    E(ANGL)=357.650    |
 | E(IMPR)=103.037    E(VDW )=14.875     E(CDIH)=47.675     E(NOE )=33.057     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1629.197        E(kin)=823.625       temperature=1027.179   |
 | Etotal =805.572    grad(E)=60.584     E(BOND)=230.287    E(ANGL)=395.335    |
 | E(IMPR)=96.533     E(VDW )=15.182     E(CDIH)=50.021     E(NOE )=18.213     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1613.906        E(kin)=799.206       temperature=996.726    |
 | Etotal =814.700    grad(E)=61.504     E(BOND)=230.997    E(ANGL)=413.917    |
 | E(IMPR)=81.466     E(VDW )=16.630     E(CDIH)=48.157     E(NOE )=23.533     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1601.249        E(kin)=805.849       temperature=1005.011   |
 | Etotal =795.400    grad(E)=60.800     E(BOND)=251.146    E(ANGL)=382.369    |
 | E(IMPR)=79.797     E(VDW )=19.517     E(CDIH)=45.101     E(NOE )=17.470     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1611.316        E(kin)=813.454       temperature=1014.495   |
 | Etotal =797.862    grad(E)=59.486     E(BOND)=244.242    E(ANGL)=367.166    |
 | E(IMPR)=79.148     E(VDW )=20.752     E(CDIH)=55.422     E(NOE )=31.132     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1593.574        E(kin)=798.858       temperature=996.292    |
 | Etotal =794.716    grad(E)=62.167     E(BOND)=225.935    E(ANGL)=390.697    |
 | E(IMPR)=78.185     E(VDW )=24.361     E(CDIH)=49.714     E(NOE )=25.824     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1582.960        E(kin)=790.003       temperature=985.248    |
 | Etotal =792.957    grad(E)=59.951     E(BOND)=244.367    E(ANGL)=407.825    |
 | E(IMPR)=65.776     E(VDW )=22.552     E(CDIH)=29.417     E(NOE )=23.020     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1577.163        E(kin)=771.562       temperature=962.249    |
 | Etotal =805.601    grad(E)=62.663     E(BOND)=259.859    E(ANGL)=369.290    |
 | E(IMPR)=100.573    E(VDW )=20.492     E(CDIH)=34.573     E(NOE )=20.813     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1564.094        E(kin)=767.451       temperature=957.122    |
 | Etotal =796.643    grad(E)=60.527     E(BOND)=242.842    E(ANGL)=378.946    |
 | E(IMPR)=96.175     E(VDW )=22.060     E(CDIH)=35.953     E(NOE )=20.667     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1591.732        E(kin)=801.915       temperature=1000.104   |
 | Etotal =789.816    grad(E)=60.358     E(BOND)=215.235    E(ANGL)=383.347    |
 | E(IMPR)=95.058     E(VDW )=22.275     E(CDIH)=44.111     E(NOE )=29.790     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1609.778        E(kin)=800.319       temperature=998.113    |
 | Etotal =809.460    grad(E)=64.300     E(BOND)=264.360    E(ANGL)=353.143    |
 | E(IMPR)=100.490    E(VDW )=21.723     E(CDIH)=35.462     E(NOE )=34.281     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1624.076        E(kin)=819.997       temperature=1022.654   |
 | Etotal =804.079    grad(E)=62.441     E(BOND)=249.078    E(ANGL)=373.271    |
 | E(IMPR)=77.643     E(VDW )=22.425     E(CDIH)=29.875     E(NOE )=51.787     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1618.204        E(kin)=751.702       temperature=937.482    |
 | Etotal =866.501    grad(E)=65.583     E(BOND)=264.197    E(ANGL)=423.966    |
 | E(IMPR)=85.960     E(VDW )=24.599     E(CDIH)=42.153     E(NOE )=25.626     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1601.232        E(kin)=848.072       temperature=1057.669   |
 | Etotal =753.160    grad(E)=60.749     E(BOND)=228.649    E(ANGL)=355.411    |
 | E(IMPR)=79.815     E(VDW )=25.575     E(CDIH)=45.272     E(NOE )=18.437     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1605.260        E(kin)=788.608       temperature=983.508    |
 | Etotal =816.652    grad(E)=61.999     E(BOND)=237.418    E(ANGL)=395.245    |
 | E(IMPR)=78.814     E(VDW )=25.246     E(CDIH)=44.774     E(NOE )=35.155     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1623.179        E(kin)=822.331       temperature=1025.566   |
 | Etotal =800.848    grad(E)=63.622     E(BOND)=253.887    E(ANGL)=373.634    |
 | E(IMPR)=77.327     E(VDW )=22.681     E(CDIH)=40.808     E(NOE )=32.511     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1620.384        E(kin)=765.319       temperature=954.464    |
 | Etotal =855.065    grad(E)=63.603     E(BOND)=235.335    E(ANGL)=434.549    |
 | E(IMPR)=79.710     E(VDW )=21.733     E(CDIH)=51.716     E(NOE )=32.023     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1614.055        E(kin)=779.879       temperature=972.622    |
 | Etotal =834.176    grad(E)=63.374     E(BOND)=255.962    E(ANGL)=394.593    |
 | E(IMPR)=89.213     E(VDW )=21.578     E(CDIH)=49.590     E(NOE )=23.240     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1639.935        E(kin)=800.441       temperature=998.266    |
 | Etotal =839.494    grad(E)=62.793     E(BOND)=290.623    E(ANGL)=360.627    |
 | E(IMPR)=97.168     E(VDW )=22.218     E(CDIH)=44.897     E(NOE )=23.961     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1623.340        E(kin)=814.300       temperature=1015.550   |
 | Etotal =809.040    grad(E)=60.211     E(BOND)=225.065    E(ANGL)=380.303    |
 | E(IMPR)=113.968    E(VDW )=24.451     E(CDIH)=32.251     E(NOE )=33.002     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1593.166        E(kin)=837.156       temperature=1044.055   |
 | Etotal =756.010    grad(E)=59.522     E(BOND)=219.397    E(ANGL)=369.459    |
 | E(IMPR)=88.473     E(VDW )=27.899     E(CDIH)=31.581     E(NOE )=19.201     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1606.584        E(kin)=806.663       temperature=1006.026   |
 | Etotal =799.921    grad(E)=62.952     E(BOND)=263.093    E(ANGL)=346.715    |
 | E(IMPR)=93.977     E(VDW )=30.243     E(CDIH)=43.262     E(NOE )=22.631     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1589.902        E(kin)=807.232       temperature=1006.735   |
 | Etotal =782.670    grad(E)=61.969     E(BOND)=222.356    E(ANGL)=389.741    |
 | E(IMPR)=73.982     E(VDW )=31.734     E(CDIH)=42.297     E(NOE )=22.561     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1579.066        E(kin)=802.906       temperature=1001.340   |
 | Etotal =776.161    grad(E)=61.961     E(BOND)=228.684    E(ANGL)=375.527    |
 | E(IMPR)=86.085     E(VDW )=30.944     E(CDIH)=33.469     E(NOE )=21.451     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1570.321        E(kin)=779.875       temperature=972.617    |
 | Etotal =790.446    grad(E)=63.535     E(BOND)=252.242    E(ANGL)=385.994    |
 | E(IMPR)=72.292     E(VDW )=28.556     E(CDIH)=31.690     E(NOE )=19.673     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1600.170        E(kin)=800.974       temperature=998.931    |
 | Etotal =799.196    grad(E)=62.652     E(BOND)=261.599    E(ANGL)=378.388    |
 | E(IMPR)=79.719     E(VDW )=25.776     E(CDIH)=42.074     E(NOE )=11.640     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1593.789        E(kin)=840.035       temperature=1047.646   |
 | Etotal =753.754    grad(E)=62.472     E(BOND)=250.025    E(ANGL)=339.764    |
 | E(IMPR)=75.942     E(VDW )=21.867     E(CDIH)=32.864     E(NOE )=33.292     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1595.019        E(kin)=835.149       temperature=1041.552   |
 | Etotal =759.870    grad(E)=63.974     E(BOND)=251.576    E(ANGL)=341.785    |
 | E(IMPR)=98.810     E(VDW )=19.384     E(CDIH)=30.312     E(NOE )=18.003     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1575.643        E(kin)=832.998       temperature=1038.869   |
 | Etotal =742.645    grad(E)=63.146     E(BOND)=261.218    E(ANGL)=337.536    |
 | E(IMPR)=68.771     E(VDW )=20.532     E(CDIH)=38.495     E(NOE )=16.093     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1625.311        E(kin)=809.357       temperature=1009.385   |
 | Etotal =815.955    grad(E)=62.351     E(BOND)=269.915    E(ANGL)=381.072    |
 | E(IMPR)=82.704     E(VDW )=22.089     E(CDIH)=44.211     E(NOE )=15.964     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1630.551        E(kin)=828.894       temperature=1033.751   |
 | Etotal =801.656    grad(E)=62.588     E(BOND)=253.170    E(ANGL)=391.103    |
 | E(IMPR)=82.769     E(VDW )=22.426     E(CDIH)=37.867     E(NOE )=14.322     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1600.831        E(kin)=799.836       temperature=997.511    |
 | Etotal =800.995    grad(E)=65.980     E(BOND)=306.441    E(ANGL)=317.090    |
 | E(IMPR)=106.612    E(VDW )=22.050     E(CDIH)=34.430     E(NOE )=14.371     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1582.689        E(kin)=807.419       temperature=1006.969   |
 | Etotal =775.269    grad(E)=62.568     E(BOND)=258.932    E(ANGL)=369.524    |
 | E(IMPR)=72.829     E(VDW )=20.826     E(CDIH)=37.178     E(NOE )=15.979     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1595.666        E(kin)=812.464       temperature=1013.261   |
 | Etotal =783.201    grad(E)=65.378     E(BOND)=239.529    E(ANGL)=371.956    |
 | E(IMPR)=88.595     E(VDW )=17.832     E(CDIH)=52.194     E(NOE )=13.095     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1612.790        E(kin)=813.164       temperature=1014.133   |
 | Etotal =799.626    grad(E)=64.528     E(BOND)=240.055    E(ANGL)=385.991    |
 | E(IMPR)=90.353     E(VDW )=16.661     E(CDIH)=54.328     E(NOE )=12.238     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1575.565        E(kin)=789.031       temperature=984.036    |
 | Etotal =786.534    grad(E)=63.788     E(BOND)=253.280    E(ANGL)=382.643    |
 | E(IMPR)=75.908     E(VDW )=15.838     E(CDIH)=45.043     E(NOE )=13.822     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1585.009        E(kin)=809.135       temperature=1009.109   |
 | Etotal =775.874    grad(E)=62.867     E(BOND)=250.954    E(ANGL)=369.258    |
 | E(IMPR)=77.420     E(VDW )=15.056     E(CDIH)=52.034     E(NOE )=11.151     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1605.362        E(kin)=794.429       temperature=990.768    |
 | Etotal =810.933    grad(E)=67.528     E(BOND)=286.757    E(ANGL)=362.658    |
 | E(IMPR)=77.026     E(VDW )=16.043     E(CDIH)=53.187     E(NOE )=15.261     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1582.413        E(kin)=844.067       temperature=1052.673   |
 | Etotal =738.346    grad(E)=61.523     E(BOND)=227.145    E(ANGL)=365.574    |
 | E(IMPR)=79.705     E(VDW )=16.132     E(CDIH)=35.931     E(NOE )=13.860     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1559.277        E(kin)=796.913       temperature=993.866    |
 | Etotal =762.364    grad(E)=63.256     E(BOND)=274.093    E(ANGL)=366.252    |
 | E(IMPR)=62.920     E(VDW )=15.985     E(CDIH)=28.269     E(NOE )=14.845     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1577.907        E(kin)=809.327       temperature=1009.347   |
 | Etotal =768.580    grad(E)=65.023     E(BOND)=224.528    E(ANGL)=388.126    |
 | E(IMPR)=86.130     E(VDW )=15.952     E(CDIH)=26.975     E(NOE )=26.869     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1576.128        E(kin)=847.719       temperature=1057.229   |
 | Etotal =728.408    grad(E)=64.455     E(BOND)=262.724    E(ANGL)=333.067    |
 | E(IMPR)=67.582     E(VDW )=15.760     E(CDIH)=33.957     E(NOE )=15.317     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1596.167        E(kin)=800.682       temperature=998.567    |
 | Etotal =795.485    grad(E)=66.219     E(BOND)=254.970    E(ANGL)=384.802    |
 | E(IMPR)=89.093     E(VDW )=15.341     E(CDIH)=32.608     E(NOE )=18.671     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1572.233        E(kin)=800.250       temperature=998.027    |
 | Etotal =771.983    grad(E)=66.065     E(BOND)=285.633    E(ANGL)=342.282    |
 | E(IMPR)=82.318     E(VDW )=16.683     E(CDIH)=21.566     E(NOE )=23.501     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1588.057        E(kin)=794.362       temperature=990.684    |
 | Etotal =793.695    grad(E)=68.067     E(BOND)=301.374    E(ANGL)=340.871    |
 | E(IMPR)=72.530     E(VDW )=17.728     E(CDIH)=29.505     E(NOE )=31.688     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1569.481        E(kin)=768.652       temperature=958.621    |
 | Etotal =800.829    grad(E)=64.754     E(BOND)=249.691    E(ANGL)=389.727    |
 | E(IMPR)=85.029     E(VDW )=16.858     E(CDIH)=26.049     E(NOE )=33.475     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1568.257        E(kin)=814.478       temperature=1015.772   |
 | Etotal =753.779    grad(E)=62.896     E(BOND)=230.206    E(ANGL)=359.001    |
 | E(IMPR)=88.032     E(VDW )=15.369     E(CDIH)=40.629     E(NOE )=20.542     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1595.634        E(kin)=780.470       temperature=973.359    |
 | Etotal =815.164    grad(E)=68.508     E(BOND)=299.310    E(ANGL)=358.656    |
 | E(IMPR)=93.243     E(VDW )=14.210     E(CDIH)=33.759     E(NOE )=15.986     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1603.712        E(kin)=799.916       temperature=997.610    |
 | Etotal =803.796    grad(E)=68.098     E(BOND)=255.379    E(ANGL)=402.957    |
 | E(IMPR)=74.614     E(VDW )=13.184     E(CDIH)=33.952     E(NOE )=23.710     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1594.765        E(kin)=811.994       temperature=1012.674   |
 | Etotal =782.771    grad(E)=67.031     E(BOND)=278.291    E(ANGL)=355.586    |
 | E(IMPR)=83.438     E(VDW )=14.193     E(CDIH)=32.406     E(NOE )=18.857     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1584.733        E(kin)=818.208       temperature=1020.424   |
 | Etotal =766.524    grad(E)=65.762     E(BOND)=253.587    E(ANGL)=358.606    |
 | E(IMPR)=78.613     E(VDW )=15.068     E(CDIH)=40.808     E(NOE )=19.841     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1622.366        E(kin)=790.003       temperature=985.248    |
 | Etotal =832.363    grad(E)=65.936     E(BOND)=255.503    E(ANGL)=398.760    |
 | E(IMPR)=76.285     E(VDW )=16.760     E(CDIH)=46.341     E(NOE )=38.714     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1663.744        E(kin)=793.527       temperature=989.644    |
 | Etotal =870.216    grad(E)=69.044     E(BOND)=290.700    E(ANGL)=403.280    |
 | E(IMPR)=82.673     E(VDW )=17.778     E(CDIH)=45.453     E(NOE )=30.331     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1623.891        E(kin)=841.291       temperature=1049.211   |
 | Etotal =782.600    grad(E)=67.296     E(BOND)=268.857    E(ANGL)=342.744    |
 | E(IMPR)=96.411     E(VDW )=16.294     E(CDIH)=31.987     E(NOE )=26.308     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1606.299        E(kin)=815.591       temperature=1017.159   |
 | Etotal =790.708    grad(E)=63.162     E(BOND)=255.505    E(ANGL)=391.135    |
 | E(IMPR)=69.789     E(VDW )=16.932     E(CDIH)=34.426     E(NOE )=22.922     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1611.964        E(kin)=815.474       temperature=1017.014   |
 | Etotal =796.490    grad(E)=67.063     E(BOND)=240.627    E(ANGL)=405.464    |
 | E(IMPR)=68.974     E(VDW )=17.779     E(CDIH)=38.224     E(NOE )=25.423     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1598.565        E(kin)=809.137       temperature=1009.111   |
 | Etotal =789.428    grad(E)=64.933     E(BOND)=279.022    E(ANGL)=376.651    |
 | E(IMPR)=57.954     E(VDW )=15.826     E(CDIH)=35.429     E(NOE )=24.546     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1589.416        E(kin)=834.231       temperature=1040.406   |
 | Etotal =755.185    grad(E)=66.408     E(BOND)=261.406    E(ANGL)=354.464    |
 | E(IMPR)=73.280     E(VDW )=16.814     E(CDIH)=31.943     E(NOE )=17.278     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1604.590        E(kin)=784.653       temperature=978.576    |
 | Etotal =819.937    grad(E)=69.726     E(BOND)=283.049    E(ANGL)=381.344    |
 | E(IMPR)=78.860     E(VDW )=19.244     E(CDIH)=32.764     E(NOE )=24.676     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1619.523        E(kin)=761.092       temperature=949.192    |
 | Etotal =858.431    grad(E)=68.012     E(BOND)=287.916    E(ANGL)=399.856    |
 | E(IMPR)=78.629     E(VDW )=20.967     E(CDIH)=45.197     E(NOE )=25.866     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1597.342        E(kin)=834.345       temperature=1040.549   |
 | Etotal =762.997    grad(E)=63.690     E(BOND)=223.498    E(ANGL)=373.137    |
 | E(IMPR)=84.763     E(VDW )=21.997     E(CDIH)=42.124     E(NOE )=17.479     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1620.730        E(kin)=793.825       temperature=990.015    |
 | Etotal =826.905    grad(E)=70.756     E(BOND)=303.146    E(ANGL)=347.553    |
 | E(IMPR)=93.208     E(VDW )=20.329     E(CDIH)=42.682     E(NOE )=19.986     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1619.801        E(kin)=786.191       temperature=980.494    |
 | Etotal =833.610    grad(E)=68.475     E(BOND)=315.057    E(ANGL)=357.527    |
 | E(IMPR)=77.807     E(VDW )=20.641     E(CDIH)=34.986     E(NOE )=27.593     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1635.852        E(kin)=787.197       temperature=981.749    |
 | Etotal =848.655    grad(E)=68.725     E(BOND)=304.264    E(ANGL)=367.366    |
 | E(IMPR)=83.644     E(VDW )=18.960     E(CDIH)=46.820     E(NOE )=27.601     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1605.351        E(kin)=820.000       temperature=1022.658   |
 | Etotal =785.351    grad(E)=65.028     E(BOND)=254.489    E(ANGL)=359.381    |
 | E(IMPR)=89.720     E(VDW )=20.184     E(CDIH)=41.612     E(NOE )=19.966     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1622.286        E(kin)=773.907       temperature=965.174    |
 | Etotal =848.379    grad(E)=70.455     E(BOND)=295.011    E(ANGL)=399.086    |
 | E(IMPR)=76.051     E(VDW )=20.518     E(CDIH)=41.396     E(NOE )=16.318     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1630.152        E(kin)=811.757       temperature=1012.379   |
 | Etotal =818.395    grad(E)=65.840     E(BOND)=277.552    E(ANGL)=377.701    |
 | E(IMPR)=86.431     E(VDW )=20.727     E(CDIH)=38.279     E(NOE )=17.706     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1606.518        E(kin)=790.975       temperature=986.460    |
 | Etotal =815.543    grad(E)=67.843     E(BOND)=291.072    E(ANGL)=359.174    |
 | E(IMPR)=89.980     E(VDW )=21.567     E(CDIH)=36.985     E(NOE )=16.764     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1633.484        E(kin)=820.550       temperature=1023.344   |
 | Etotal =812.935    grad(E)=67.751     E(BOND)=266.938    E(ANGL)=383.404    |
 | E(IMPR)=73.119     E(VDW )=23.047     E(CDIH)=51.103     E(NOE )=15.324     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1616.217        E(kin)=783.793       temperature=977.504    |
 | Etotal =832.424    grad(E)=70.236     E(BOND)=313.969    E(ANGL)=361.486    |
 | E(IMPR)=68.557     E(VDW )=24.128     E(CDIH)=37.929     E(NOE )=26.355     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1621.385        E(kin)=776.897       temperature=968.902    |
 | Etotal =844.488    grad(E)=68.723     E(BOND)=269.039    E(ANGL)=380.793    |
 | E(IMPR)=98.003     E(VDW )=25.085     E(CDIH)=44.221     E(NOE )=27.347     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1641.148        E(kin)=812.758       temperature=1013.626   |
 | Etotal =828.390    grad(E)=66.092     E(BOND)=302.726    E(ANGL)=375.271    |
 | E(IMPR)=69.921     E(VDW )=27.166     E(CDIH)=34.117     E(NOE )=19.189     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1618.784        E(kin)=810.078       temperature=1010.285   |
 | Etotal =808.706    grad(E)=69.313     E(BOND)=313.223    E(ANGL)=335.584    |
 | E(IMPR)=81.611     E(VDW )=26.776     E(CDIH)=29.979     E(NOE )=21.532     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1582.145        E(kin)=824.011       temperature=1027.661   |
 | Etotal =758.134    grad(E)=65.398     E(BOND)=241.124    E(ANGL)=376.772    |
 | E(IMPR)=67.497     E(VDW )=25.645     E(CDIH)=29.027     E(NOE )=18.068     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1636.436        E(kin)=810.478       temperature=1010.783   |
 | Etotal =825.958    grad(E)=66.605     E(BOND)=267.091    E(ANGL)=397.352    |
 | E(IMPR)=82.396     E(VDW )=25.059     E(CDIH)=32.766     E(NOE )=21.293     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1633.426        E(kin)=787.585       temperature=982.233    |
 | Etotal =845.841    grad(E)=68.584     E(BOND)=291.405    E(ANGL)=384.120    |
 | E(IMPR)=95.572     E(VDW )=24.245     E(CDIH)=30.406     E(NOE )=20.092     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1657.014        E(kin)=858.974       temperature=1071.265   |
 | Etotal =798.040    grad(E)=66.967     E(BOND)=292.094    E(ANGL)=349.102    |
 | E(IMPR)=69.786     E(VDW )=24.797     E(CDIH)=39.555     E(NOE )=22.706     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1645.938        E(kin)=778.710       temperature=971.164    |
 | Etotal =867.228    grad(E)=72.511     E(BOND)=312.733    E(ANGL)=391.746    |
 | E(IMPR)=79.498     E(VDW )=25.801     E(CDIH)=40.121     E(NOE )=17.330     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1648.121        E(kin)=830.530       temperature=1035.792   |
 | Etotal =817.591    grad(E)=68.549     E(BOND)=245.347    E(ANGL)=388.301    |
 | E(IMPR)=94.625     E(VDW )=23.622     E(CDIH)=46.399     E(NOE )=19.298     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1625.515        E(kin)=793.180       temperature=989.210    |
 | Etotal =832.335    grad(E)=71.813     E(BOND)=299.235    E(ANGL)=399.540    |
 | E(IMPR)=63.061     E(VDW )=23.922     E(CDIH)=33.431     E(NOE )=13.145     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1609.012        E(kin)=782.752       temperature=976.205    |
 | Etotal =826.260    grad(E)=70.667     E(BOND)=291.128    E(ANGL)=389.144    |
 | E(IMPR)=76.510     E(VDW )=23.987     E(CDIH)=31.232     E(NOE )=14.259     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1613.329        E(kin)=848.829       temperature=1058.612   |
 | Etotal =764.500    grad(E)=66.003     E(BOND)=263.904    E(ANGL)=351.763    |
 | E(IMPR)=73.522     E(VDW )=24.587     E(CDIH)=29.276     E(NOE )=21.447     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1617.333        E(kin)=804.969       temperature=1003.913   |
 | Etotal =812.364    grad(E)=66.565     E(BOND)=280.845    E(ANGL)=365.983    |
 | E(IMPR)=85.818     E(VDW )=26.791     E(CDIH)=31.537     E(NOE )=21.389     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1620.043        E(kin)=795.879       temperature=992.577    |
 | Etotal =824.164    grad(E)=69.408     E(BOND)=304.628    E(ANGL)=356.993    |
 | E(IMPR)=86.549     E(VDW )=25.725     E(CDIH)=40.143     E(NOE )=10.126     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1623.945        E(kin)=798.598       temperature=995.967    |
 | Etotal =825.348    grad(E)=67.529     E(BOND)=286.632    E(ANGL)=377.571    |
 | E(IMPR)=72.624     E(VDW )=24.975     E(CDIH)=47.682     E(NOE )=15.864     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1641.579        E(kin)=786.248       temperature=980.565    |
 | Etotal =855.331    grad(E)=70.530     E(BOND)=309.554    E(ANGL)=385.684    |
 | E(IMPR)=79.904     E(VDW )=25.147     E(CDIH)=31.632     E(NOE )=23.411     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1637.799        E(kin)=836.147       temperature=1042.796   |
 | Etotal =801.652    grad(E)=67.496     E(BOND)=276.211    E(ANGL)=382.308    |
 | E(IMPR)=67.945     E(VDW )=24.622     E(CDIH)=32.505     E(NOE )=18.061     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1648.184        E(kin)=824.324       temperature=1028.051   |
 | Etotal =823.860    grad(E)=66.921     E(BOND)=279.000    E(ANGL)=367.302    |
 | E(IMPR)=94.335     E(VDW )=22.319     E(CDIH)=38.218     E(NOE )=22.686     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1633.735        E(kin)=845.919       temperature=1054.984   |
 | Etotal =787.816    grad(E)=65.926     E(BOND)=266.585    E(ANGL)=361.665    |
 | E(IMPR)=70.535     E(VDW )=19.828     E(CDIH)=43.119     E(NOE )=26.084     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1625.893        E(kin)=807.100       temperature=1006.571   |
 | Etotal =818.793    grad(E)=68.329     E(BOND)=272.880    E(ANGL)=380.615    |
 | E(IMPR)=85.431     E(VDW )=20.786     E(CDIH)=35.506     E(NOE )=23.575     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1639.241        E(kin)=800.076       temperature=997.811    |
 | Etotal =839.165    grad(E)=67.130     E(BOND)=264.415    E(ANGL)=386.552    |
 | E(IMPR)=88.270     E(VDW )=19.530     E(CDIH)=51.484     E(NOE )=28.914     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1649.114        E(kin)=802.585       temperature=1000.940   |
 | Etotal =846.529    grad(E)=65.950     E(BOND)=266.753    E(ANGL)=409.949    |
 | E(IMPR)=91.515     E(VDW )=17.575     E(CDIH)=45.773     E(NOE )=14.964     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1642.891        E(kin)=824.809       temperature=1028.656   |
 | Etotal =818.082    grad(E)=64.507     E(BOND)=229.880    E(ANGL)=415.779    |
 | E(IMPR)=87.498     E(VDW )=17.148     E(CDIH)=49.505     E(NOE )=18.272     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1643.264        E(kin)=782.353       temperature=975.707    |
 | Etotal =860.911    grad(E)=68.899     E(BOND)=296.243    E(ANGL)=391.062    |
 | E(IMPR)=85.453     E(VDW )=18.108     E(CDIH)=46.535     E(NOE )=23.510     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1613.384        E(kin)=800.773       temperature=998.680    |
 | Etotal =812.610    grad(E)=68.381     E(BOND)=288.323    E(ANGL)=365.492    |
 | E(IMPR)=78.319     E(VDW )=19.161     E(CDIH)=33.729     E(NOE )=27.587     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1636.182        E(kin)=794.376       temperature=990.702    |
 | Etotal =841.806    grad(E)=68.049     E(BOND)=267.750    E(ANGL)=423.016    |
 | E(IMPR)=80.920     E(VDW )=21.983     E(CDIH)=34.318     E(NOE )=13.820     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1651.788        E(kin)=817.182       temperature=1019.144   |
 | Etotal =834.606    grad(E)=65.914     E(BOND)=257.159    E(ANGL)=407.023    |
 | E(IMPR)=88.135     E(VDW )=20.683     E(CDIH)=28.941     E(NOE )=32.665     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1630.739        E(kin)=791.024       temperature=986.521    |
 | Etotal =839.715    grad(E)=67.679     E(BOND)=302.034    E(ANGL)=390.422    |
 | E(IMPR)=79.501     E(VDW )=19.997     E(CDIH)=34.764     E(NOE )=12.997     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1610.404        E(kin)=797.835       temperature=995.016    |
 | Etotal =812.569    grad(E)=68.382     E(BOND)=292.857    E(ANGL)=344.921    |
 | E(IMPR)=89.201     E(VDW )=20.540     E(CDIH)=49.404     E(NOE )=15.646     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1629.763        E(kin)=776.926       temperature=968.940    |
 | Etotal =852.837    grad(E)=69.465     E(BOND)=284.920    E(ANGL)=399.707    |
 | E(IMPR)=80.094     E(VDW )=19.607     E(CDIH)=36.654     E(NOE )=31.854     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1636.700        E(kin)=799.134       temperature=996.636    |
 | Etotal =837.566    grad(E)=67.018     E(BOND)=250.185    E(ANGL)=412.990    |
 | E(IMPR)=99.416     E(VDW )=18.355     E(CDIH)=32.009     E(NOE )=24.611     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1639.697        E(kin)=776.389       temperature=968.269    |
 | Etotal =863.309    grad(E)=69.738     E(BOND)=319.504    E(ANGL)=390.093    |
 | E(IMPR)=72.417     E(VDW )=17.566     E(CDIH)=36.271     E(NOE )=27.457     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1629.050        E(kin)=825.137       temperature=1029.065   |
 | Etotal =803.913    grad(E)=64.482     E(BOND)=281.965    E(ANGL)=364.384    |
 | E(IMPR)=87.617     E(VDW )=16.372     E(CDIH)=32.904     E(NOE )=20.671     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1624.721        E(kin)=816.571       temperature=1018.383   |
 | Etotal =808.149    grad(E)=65.579     E(BOND)=259.317    E(ANGL)=380.279    |
 | E(IMPR)=86.036     E(VDW )=16.182     E(CDIH)=52.097     E(NOE )=14.237     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1623.125        E(kin)=787.723       temperature=982.404    |
 | Etotal =835.402    grad(E)=67.260     E(BOND)=288.803    E(ANGL)=385.674    |
 | E(IMPR)=76.671     E(VDW )=17.269     E(CDIH)=43.405     E(NOE )=23.581     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1596.474        E(kin)=782.788       temperature=976.250    |
 | Etotal =813.686    grad(E)=69.542     E(BOND)=297.317    E(ANGL)=361.781    |
 | E(IMPR)=80.190     E(VDW )=16.396     E(CDIH)=37.062     E(NOE )=20.940     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1608.504        E(kin)=794.274       temperature=990.575    |
 | Etotal =814.230    grad(E)=67.283     E(BOND)=285.240    E(ANGL)=381.764    |
 | E(IMPR)=77.300     E(VDW )=18.191     E(CDIH)=41.675     E(NOE )=10.060     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1633.499        E(kin)=774.219       temperature=965.563    |
 | Etotal =859.281    grad(E)=71.563     E(BOND)=325.076    E(ANGL)=379.179    |
 | E(IMPR)=69.902     E(VDW )=18.750     E(CDIH)=48.554     E(NOE )=17.819     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1626.677        E(kin)=809.151       temperature=1009.128   |
 | Etotal =817.526    grad(E)=66.045     E(BOND)=278.083    E(ANGL)=381.794    |
 | E(IMPR)=75.684     E(VDW )=21.499     E(CDIH)=48.089     E(NOE )=12.377     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1641.739        E(kin)=795.749       temperature=992.414    |
 | Etotal =845.990    grad(E)=67.266     E(BOND)=288.344    E(ANGL)=393.105    |
 | E(IMPR)=74.357     E(VDW )=23.101     E(CDIH)=42.765     E(NOE )=24.318     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1623.723        E(kin)=811.278       temperature=1011.781   |
 | Etotal =812.445    grad(E)=70.272     E(BOND)=267.642    E(ANGL)=369.552    |
 | E(IMPR)=91.307     E(VDW )=23.532     E(CDIH)=45.684     E(NOE )=14.727     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1607.851        E(kin)=796.895       temperature=993.844    |
 | Etotal =810.956    grad(E)=66.879     E(BOND)=301.284    E(ANGL)=363.953    |
 | E(IMPR)=62.363     E(VDW )=24.728     E(CDIH)=45.366     E(NOE )=13.261     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1625.974        E(kin)=759.656       temperature=947.401    |
 | Etotal =866.318    grad(E)=69.706     E(BOND)=273.794    E(ANGL)=419.370    |
 | E(IMPR)=102.862    E(VDW )=23.547     E(CDIH)=33.437     E(NOE )=13.308     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1608.191        E(kin)=797.960       temperature=995.172    |
 | Etotal =810.231    grad(E)=66.363     E(BOND)=278.471    E(ANGL)=385.420    |
 | E(IMPR)=75.798     E(VDW )=22.947     E(CDIH)=35.420     E(NOE )=12.176     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1622.100        E(kin)=799.222       temperature=996.745    |
 | Etotal =822.878    grad(E)=69.316     E(BOND)=301.375    E(ANGL)=369.221    |
 | E(IMPR)=77.952     E(VDW )=20.066     E(CDIH)=38.692     E(NOE )=15.573     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1588.449        E(kin)=819.250       temperature=1021.723   |
 | Etotal =769.199    grad(E)=67.810     E(BOND)=259.628    E(ANGL)=352.021    |
 | E(IMPR)=92.658     E(VDW )=19.113     E(CDIH)=36.753     E(NOE )=9.026      |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1645.382        E(kin)=823.460       temperature=1026.974   |
 | Etotal =821.922    grad(E)=68.285     E(BOND)=284.012    E(ANGL)=376.218    |
 | E(IMPR)=85.675     E(VDW )=20.076     E(CDIH)=36.904     E(NOE )=19.037     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1626.122        E(kin)=846.144       temperature=1055.263   |
 | Etotal =779.979    grad(E)=66.353     E(BOND)=265.148    E(ANGL)=371.298    |
 | E(IMPR)=78.847     E(VDW )=18.350     E(CDIH)=25.172     E(NOE )=21.164     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1611.317        E(kin)=794.110       temperature=990.370    |
 | Etotal =817.208    grad(E)=67.347     E(BOND)=267.805    E(ANGL)=397.525    |
 | E(IMPR)=89.534     E(VDW )=18.086     E(CDIH)=32.323     E(NOE )=11.935     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1608.061        E(kin)=775.703       temperature=967.414    |
 | Etotal =832.358    grad(E)=71.180     E(BOND)=293.684    E(ANGL)=393.638    |
 | E(IMPR)=75.656     E(VDW )=18.678     E(CDIH)=34.685     E(NOE )=16.016     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1608.945        E(kin)=798.998       temperature=996.466    |
 | Etotal =809.947    grad(E)=69.657     E(BOND)=272.473    E(ANGL)=376.293    |
 | E(IMPR)=71.458     E(VDW )=19.013     E(CDIH)=45.375     E(NOE )=25.336     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1642.381        E(kin)=810.229       temperature=1010.473   |
 | Etotal =832.152    grad(E)=69.247     E(BOND)=308.753    E(ANGL)=369.520    |
 | E(IMPR)=58.210     E(VDW )=18.222     E(CDIH)=52.498     E(NOE )=24.948     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1649.219        E(kin)=823.425       temperature=1026.930   |
 | Etotal =825.795    grad(E)=69.532     E(BOND)=291.586    E(ANGL)=372.692    |
 | E(IMPR)=66.577     E(VDW )=18.878     E(CDIH)=60.636     E(NOE )=15.427     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1640.588        E(kin)=820.042       temperature=1022.711   |
 | Etotal =820.546    grad(E)=69.583     E(BOND)=301.889    E(ANGL)=344.367    |
 | E(IMPR)=93.048     E(VDW )=18.904     E(CDIH)=50.338     E(NOE )=11.999     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1644.522        E(kin)=772.544       temperature=963.475    |
 | Etotal =871.978    grad(E)=71.236     E(BOND)=302.059    E(ANGL)=405.124    |
 | E(IMPR)=79.957     E(VDW )=19.807     E(CDIH)=47.116     E(NOE )=17.915     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1636.512        E(kin)=795.957       temperature=992.674    |
 | Etotal =840.555    grad(E)=67.649     E(BOND)=258.664    E(ANGL)=410.520    |
 | E(IMPR)=87.875     E(VDW )=19.870     E(CDIH)=43.956     E(NOE )=19.671     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1638.275        E(kin)=828.266       temperature=1032.967   |
 | Etotal =810.009    grad(E)=66.947     E(BOND)=270.026    E(ANGL)=367.178    |
 | E(IMPR)=89.335     E(VDW )=18.384     E(CDIH)=38.049     E(NOE )=27.037     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1614.625        E(kin)=794.114       temperature=990.376    |
 | Etotal =820.511    grad(E)=69.224     E(BOND)=298.700    E(ANGL)=371.220    |
 | E(IMPR)=77.655     E(VDW )=18.798     E(CDIH)=37.554     E(NOE )=16.584     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1609.302        E(kin)=846.766       temperature=1056.040   |
 | Etotal =762.535    grad(E)=65.207     E(BOND)=236.923    E(ANGL)=388.476    |
 | E(IMPR)=73.559     E(VDW )=18.065     E(CDIH)=29.810     E(NOE )=15.704     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1600.446        E(kin)=741.481       temperature=924.734    |
 | Etotal =858.965    grad(E)=69.996     E(BOND)=294.050    E(ANGL)=416.162    |
 | E(IMPR)=84.347     E(VDW )=17.357     E(CDIH)=33.791     E(NOE )=13.258     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1642.959        E(kin)=777.556       temperature=969.724    |
 | Etotal =865.404    grad(E)=71.528     E(BOND)=277.802    E(ANGL)=414.345    |
 | E(IMPR)=107.844    E(VDW )=17.025     E(CDIH)=29.658     E(NOE )=18.731     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1626.087        E(kin)=791.176       temperature=986.711    |
 | Etotal =834.911    grad(E)=70.303     E(BOND)=309.293    E(ANGL)=391.308    |
 | E(IMPR)=74.965     E(VDW )=15.138     E(CDIH)=25.687     E(NOE )=18.520     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1598.461        E(kin)=786.434       temperature=980.797    |
 | Etotal =812.027    grad(E)=68.166     E(BOND)=305.184    E(ANGL)=373.569    |
 | E(IMPR)=79.289     E(VDW )=14.506     E(CDIH)=28.127     E(NOE )=11.353     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1630.321        E(kin)=777.415       temperature=969.549    |
 | Etotal =852.906    grad(E)=72.531     E(BOND)=322.351    E(ANGL)=388.653    |
 | E(IMPR)=74.218     E(VDW )=14.091     E(CDIH)=37.696     E(NOE )=15.896     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1636.628        E(kin)=777.493       temperature=969.647    |
 | Etotal =859.135    grad(E)=70.044     E(BOND)=282.669    E(ANGL)=416.148    |
 | E(IMPR)=95.288     E(VDW )=14.136     E(CDIH)=37.162     E(NOE )=13.731     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1605.305        E(kin)=806.880       temperature=1006.296   |
 | Etotal =798.425    grad(E)=67.891     E(BOND)=288.931    E(ANGL)=360.690    |
 | E(IMPR)=82.073     E(VDW )=14.946     E(CDIH)=35.956     E(NOE )=15.828     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1602.981        E(kin)=832.813       temperature=1038.638   |
 | Etotal =770.168    grad(E)=66.977     E(BOND)=288.326    E(ANGL)=345.620    |
 | E(IMPR)=77.120     E(VDW )=14.602     E(CDIH)=30.338     E(NOE )=14.161     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1618.491        E(kin)=803.627       temperature=1002.240   |
 | Etotal =814.864    grad(E)=67.931     E(BOND)=291.156    E(ANGL)=365.771    |
 | E(IMPR)=91.403     E(VDW )=13.206     E(CDIH)=39.049     E(NOE )=14.279     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1617.607        E(kin)=812.955       temperature=1013.872   |
 | Etotal =804.652    grad(E)=66.163     E(BOND)=255.379    E(ANGL)=405.099    |
 | E(IMPR)=89.218     E(VDW )=13.283     E(CDIH)=26.071     E(NOE )=15.602     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1605.147        E(kin)=776.058       temperature=967.857    |
 | Etotal =829.089    grad(E)=70.004     E(BOND)=285.841    E(ANGL)=390.916    |
 | E(IMPR)=84.469     E(VDW )=11.660     E(CDIH)=35.021     E(NOE )=21.181     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1597.062        E(kin)=830.563       temperature=1035.832   |
 | Etotal =766.499    grad(E)=65.859     E(BOND)=257.743    E(ANGL)=379.412    |
 | E(IMPR)=69.169     E(VDW )=13.141     E(CDIH)=33.087     E(NOE )=13.946     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1611.565        E(kin)=793.716       temperature=989.879    |
 | Etotal =817.849    grad(E)=70.583     E(BOND)=322.968    E(ANGL)=352.139    |
 | E(IMPR)=75.036     E(VDW )=13.704     E(CDIH)=40.330     E(NOE )=13.671     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1615.494        E(kin)=822.044       temperature=1025.208   |
 | Etotal =793.449    grad(E)=67.661     E(BOND)=270.649    E(ANGL)=367.728    |
 | E(IMPR)=93.483     E(VDW )=14.691     E(CDIH)=31.705     E(NOE )=15.193     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1612.975        E(kin)=798.354       temperature=995.663    |
 | Etotal =814.621    grad(E)=70.145     E(BOND)=292.415    E(ANGL)=372.493    |
 | E(IMPR)=80.244     E(VDW )=16.082     E(CDIH)=39.133     E(NOE )=14.255     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1603.761        E(kin)=828.313       temperature=1033.026   |
 | Etotal =775.448    grad(E)=67.458     E(BOND)=281.987    E(ANGL)=344.532    |
 | E(IMPR)=85.573     E(VDW )=16.995     E(CDIH)=28.916     E(NOE )=17.445     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1615.806        E(kin)=800.931       temperature=998.877    |
 | Etotal =814.876    grad(E)=68.543     E(BOND)=282.601    E(ANGL)=383.230    |
 | E(IMPR)=81.688     E(VDW )=17.643     E(CDIH)=25.225     E(NOE )=24.489     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1605.288        E(kin)=777.827       temperature=970.063    |
 | Etotal =827.460    grad(E)=68.457     E(BOND)=276.846    E(ANGL)=405.637    |
 | E(IMPR)=81.935     E(VDW )=15.782     E(CDIH)=25.223     E(NOE )=22.037     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1602.544        E(kin)=838.679       temperature=1045.954   |
 | Etotal =763.864    grad(E)=67.231     E(BOND)=264.116    E(ANGL)=356.430    |
 | E(IMPR)=68.278     E(VDW )=15.800     E(CDIH)=26.979     E(NOE )=32.262     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1604.850        E(kin)=811.451       temperature=1011.997   |
 | Etotal =793.399    grad(E)=68.654     E(BOND)=292.017    E(ANGL)=370.777    |
 | E(IMPR)=75.296     E(VDW )=15.784     E(CDIH)=23.278     E(NOE )=16.247     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1600.777        E(kin)=766.215       temperature=955.581    |
 | Etotal =834.561    grad(E)=68.438     E(BOND)=302.849    E(ANGL)=380.619    |
 | E(IMPR)=70.828     E(VDW )=14.595     E(CDIH)=34.052     E(NOE )=31.619     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1626.744        E(kin)=818.079       temperature=1020.262   |
 | Etotal =808.666    grad(E)=68.303     E(BOND)=273.258    E(ANGL)=377.791    |
 | E(IMPR)=92.451     E(VDW )=14.832     E(CDIH)=26.236     E(NOE )=24.099     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1634.104        E(kin)=796.153       temperature=992.918    |
 | Etotal =837.951    grad(E)=70.053     E(BOND)=284.861    E(ANGL)=382.200    |
 | E(IMPR)=97.389     E(VDW )=15.303     E(CDIH)=31.102     E(NOE )=27.096     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1620.559        E(kin)=794.305       temperature=990.614    |
 | Etotal =826.253    grad(E)=68.894     E(BOND)=307.617    E(ANGL)=362.515    |
 | E(IMPR)=83.042     E(VDW )=15.767     E(CDIH)=31.779     E(NOE )=25.534     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1616.789        E(kin)=764.339       temperature=953.241    |
 | Etotal =852.450    grad(E)=69.832     E(BOND)=327.350    E(ANGL)=386.862    |
 | E(IMPR)=77.248     E(VDW )=16.639     E(CDIH)=32.005     E(NOE )=12.348     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1631.725        E(kin)=821.282       temperature=1024.257   |
 | Etotal =810.443    grad(E)=69.215     E(BOND)=298.559    E(ANGL)=356.932    |
 | E(IMPR)=78.647     E(VDW )=17.486     E(CDIH)=30.312     E(NOE )=28.508     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1607.113        E(kin)=777.353       temperature=969.471    |
 | Etotal =829.760    grad(E)=68.255     E(BOND)=300.428    E(ANGL)=371.286    |
 | E(IMPR)=74.928     E(VDW )=20.455     E(CDIH)=35.236     E(NOE )=27.427     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1603.505        E(kin)=788.274       temperature=983.092    |
 | Etotal =815.231    grad(E)=66.052     E(BOND)=277.516    E(ANGL)=402.869    |
 | E(IMPR)=59.890     E(VDW )=21.784     E(CDIH)=34.519     E(NOE )=18.651     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1629.940        E(kin)=864.332       temperature=1077.947   |
 | Etotal =765.609    grad(E)=65.196     E(BOND)=277.620    E(ANGL)=347.015    |
 | E(IMPR)=75.094     E(VDW )=23.135     E(CDIH)=31.197     E(NOE )=11.547     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1604.422        E(kin)=760.393       temperature=948.320    |
 | Etotal =844.029    grad(E)=69.182     E(BOND)=285.823    E(ANGL)=386.527    |
 | E(IMPR)=92.852     E(VDW )=20.166     E(CDIH)=25.369     E(NOE )=33.293     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1607.268        E(kin)=827.839       temperature=1032.435   |
 | Etotal =779.429    grad(E)=67.065     E(BOND)=271.689    E(ANGL)=375.902    |
 | E(IMPR)=61.736     E(VDW )=18.852     E(CDIH)=23.273     E(NOE )=27.977     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1607.486        E(kin)=773.510       temperature=964.679    |
 | Etotal =833.975    grad(E)=69.235     E(BOND)=292.253    E(ANGL)=411.123    |
 | E(IMPR)=66.550     E(VDW )=19.330     E(CDIH)=26.844     E(NOE )=17.875     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1602.854        E(kin)=761.284       temperature=949.431    |
 | Etotal =841.570    grad(E)=69.269     E(BOND)=299.663    E(ANGL)=370.990    |
 | E(IMPR)=91.031     E(VDW )=21.291     E(CDIH)=38.001     E(NOE )=20.594     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1624.501        E(kin)=799.188       temperature=996.703    |
 | Etotal =825.313    grad(E)=66.819     E(BOND)=288.701    E(ANGL)=373.062    |
 | E(IMPR)=67.940     E(VDW )=23.126     E(CDIH)=41.604     E(NOE )=30.880     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1629.128        E(kin)=807.938       temperature=1007.615   |
 | Etotal =821.190    grad(E)=69.100     E(BOND)=288.317    E(ANGL)=382.833    |
 | E(IMPR)=64.303     E(VDW )=24.356     E(CDIH)=33.050     E(NOE )=28.331     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1639.614        E(kin)=816.491       temperature=1018.282   |
 | Etotal =823.124    grad(E)=67.650     E(BOND)=279.270    E(ANGL)=400.162    |
 | E(IMPR)=65.341     E(VDW )=23.338     E(CDIH)=30.470     E(NOE )=24.542     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1642.533        E(kin)=816.575       temperature=1018.388   |
 | Etotal =825.958    grad(E)=66.548     E(BOND)=279.385    E(ANGL)=389.516    |
 | E(IMPR)=74.808     E(VDW )=24.668     E(CDIH)=30.182     E(NOE )=27.399     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1630.996        E(kin)=808.811       temperature=1008.704   |
 | Etotal =822.185    grad(E)=69.372     E(BOND)=297.821    E(ANGL)=358.303    |
 | E(IMPR)=88.708     E(VDW )=24.412     E(CDIH)=27.021     E(NOE )=25.920     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1625.399        E(kin)=830.973       temperature=1036.343   |
 | Etotal =794.426    grad(E)=67.118     E(BOND)=259.620    E(ANGL)=393.881    |
 | E(IMPR)=65.864     E(VDW )=25.233     E(CDIH)=27.426     E(NOE )=22.402     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1627.738        E(kin)=832.823       temperature=1038.651   |
 | Etotal =794.915    grad(E)=67.409     E(BOND)=303.606    E(ANGL)=357.592    |
 | E(IMPR)=61.032     E(VDW )=24.193     E(CDIH)=24.890     E(NOE )=23.601     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1621.587        E(kin)=839.703       temperature=1047.231   |
 | Etotal =781.884    grad(E)=65.745     E(BOND)=256.275    E(ANGL)=381.710    |
 | E(IMPR)=72.112     E(VDW )=26.034     E(CDIH)=32.578     E(NOE )=13.176     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1654.024        E(kin)=867.060       temperature=1081.349   |
 | Etotal =786.964    grad(E)=67.053     E(BOND)=245.909    E(ANGL)=377.895    |
 | E(IMPR)=78.373     E(VDW )=27.335     E(CDIH)=39.557     E(NOE )=17.895     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2847.823        E(kin)=844.413       temperature=1053.106   |
 | Etotal =2003.409   grad(E)=162.486    E(BOND)=294.978    E(ANGL)=859.016    |
 | E(IMPR)=775.182    E(VDW )=27.768     E(CDIH)=37.095     E(NOE )=9.372      |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1867.137        E(kin)=855.982       temperature=1067.534   |
 | Etotal =1011.154   grad(E)=110.847    E(BOND)=308.981    E(ANGL)=459.265    |
 | E(IMPR)=163.085    E(VDW )=25.603     E(CDIH)=32.902     E(NOE )=21.318     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1767.888        E(kin)=849.078       temperature=1058.924   |
 | Etotal =918.810    grad(E)=103.045    E(BOND)=259.595    E(ANGL)=406.548    |
 | E(IMPR)=179.498    E(VDW )=22.976     E(CDIH)=28.192     E(NOE )=22.002     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1723.126        E(kin)=833.133       temperature=1039.038   |
 | Etotal =889.992    grad(E)=101.809    E(BOND)=256.369    E(ANGL)=393.758    |
 | E(IMPR)=169.676    E(VDW )=20.695     E(CDIH)=28.523     E(NOE )=20.971     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1723.745        E(kin)=860.379       temperature=1073.017   |
 | Etotal =863.367    grad(E)=96.891     E(BOND)=318.807    E(ANGL)=362.288    |
 | E(IMPR)=112.301    E(VDW )=17.313     E(CDIH)=30.682     E(NOE )=21.976     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1724.687        E(kin)=752.958       temperature=939.048    |
 | Etotal =971.729    grad(E)=109.692    E(BOND)=299.537    E(ANGL)=429.637    |
 | E(IMPR)=172.271    E(VDW )=15.962     E(CDIH)=30.142     E(NOE )=24.180     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1712.562        E(kin)=843.426       temperature=1051.875   |
 | Etotal =869.135    grad(E)=98.002     E(BOND)=265.029    E(ANGL)=414.616    |
 | E(IMPR)=128.692    E(VDW )=14.704     E(CDIH)=27.254     E(NOE )=18.840     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1750.172        E(kin)=825.852       temperature=1029.957   |
 | Etotal =924.320    grad(E)=102.546    E(BOND)=277.105    E(ANGL)=443.417    |
 | E(IMPR)=146.947    E(VDW )=13.973     E(CDIH)=27.224     E(NOE )=15.654     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1741.483        E(kin)=762.993       temperature=951.563    |
 | Etotal =978.489    grad(E)=109.965    E(BOND)=298.127    E(ANGL)=468.412    |
 | E(IMPR)=143.931    E(VDW )=14.003     E(CDIH)=32.111     E(NOE )=21.906     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1738.770        E(kin)=768.744       temperature=958.735    |
 | Etotal =970.026    grad(E)=106.844    E(BOND)=315.320    E(ANGL)=459.296    |
 | E(IMPR)=130.773    E(VDW )=15.521     E(CDIH)=29.758     E(NOE )=19.358     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1734.450        E(kin)=785.860       temperature=980.082    |
 | Etotal =948.590    grad(E)=103.303    E(BOND)=315.650    E(ANGL)=406.930    |
 | E(IMPR)=159.103    E(VDW )=14.429     E(CDIH)=34.737     E(NOE )=17.740     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1741.253        E(kin)=777.740       temperature=969.954    |
 | Etotal =963.513    grad(E)=110.039    E(BOND)=272.944    E(ANGL)=481.638    |
 | E(IMPR)=142.443    E(VDW )=14.805     E(CDIH)=32.152     E(NOE )=19.531     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1733.893        E(kin)=739.520       temperature=922.288    |
 | Etotal =994.373    grad(E)=108.815    E(BOND)=310.742    E(ANGL)=459.746    |
 | E(IMPR)=156.068    E(VDW )=16.247     E(CDIH)=34.406     E(NOE )=17.165     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1737.968        E(kin)=821.374       temperature=1024.372   |
 | Etotal =916.594    grad(E)=104.614    E(BOND)=313.202    E(ANGL)=387.351    |
 | E(IMPR)=144.262    E(VDW )=17.319     E(CDIH)=36.781     E(NOE )=17.679     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1734.296        E(kin)=808.077       temperature=1007.789   |
 | Etotal =926.219    grad(E)=103.394    E(BOND)=291.410    E(ANGL)=447.831    |
 | E(IMPR)=122.216    E(VDW )=17.457     E(CDIH)=29.686     E(NOE )=17.620     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1720.583        E(kin)=807.941       temperature=1007.619   |
 | Etotal =912.642    grad(E)=99.042     E(BOND)=302.585    E(ANGL)=413.701    |
 | E(IMPR)=125.676    E(VDW )=18.855     E(CDIH)=32.372     E(NOE )=19.454     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1744.286        E(kin)=833.021       temperature=1038.898   |
 | Etotal =911.265    grad(E)=103.453    E(BOND)=317.111    E(ANGL)=383.507    |
 | E(IMPR)=142.174    E(VDW )=18.939     E(CDIH)=32.919     E(NOE )=16.614     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1722.731        E(kin)=807.489       temperature=1007.056   |
 | Etotal =915.242    grad(E)=104.147    E(BOND)=295.747    E(ANGL)=411.121    |
 | E(IMPR)=143.154    E(VDW )=17.954     E(CDIH)=27.258     E(NOE )=20.008     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1735.608        E(kin)=794.428       temperature=990.767    |
 | Etotal =941.179    grad(E)=107.994    E(BOND)=291.629    E(ANGL)=458.150    |
 | E(IMPR)=136.087    E(VDW )=17.369     E(CDIH)=24.561     E(NOE )=13.383     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1703.842        E(kin)=789.460       temperature=984.570    |
 | Etotal =914.383    grad(E)=100.273    E(BOND)=335.410    E(ANGL)=399.335    |
 | E(IMPR)=123.541    E(VDW )=16.840     E(CDIH)=22.477     E(NOE )=16.779     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1733.784        E(kin)=774.440       temperature=965.838    |
 | Etotal =959.344    grad(E)=105.370    E(BOND)=336.410    E(ANGL)=443.779    |
 | E(IMPR)=120.148    E(VDW )=16.864     E(CDIH)=23.218     E(NOE )=18.925     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1724.052        E(kin)=776.900       temperature=968.906    |
 | Etotal =947.152    grad(E)=103.844    E(BOND)=295.320    E(ANGL)=463.955    |
 | E(IMPR)=122.445    E(VDW )=16.039     E(CDIH)=31.663     E(NOE )=17.730     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1705.408        E(kin)=808.691       temperature=1008.554   |
 | Etotal =896.718    grad(E)=99.809     E(BOND)=319.394    E(ANGL)=406.414    |
 | E(IMPR)=115.918    E(VDW )=15.938     E(CDIH)=30.353     E(NOE )=8.701      |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1705.367        E(kin)=798.804       temperature=996.224    |
 | Etotal =906.563    grad(E)=101.142    E(BOND)=260.220    E(ANGL)=433.128    |
 | E(IMPR)=145.322    E(VDW )=15.454     E(CDIH)=37.575     E(NOE )=14.865     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1726.800        E(kin)=838.472       temperature=1045.696   |
 | Etotal =888.328    grad(E)=100.711    E(BOND)=281.032    E(ANGL)=423.709    |
 | E(IMPR)=117.143    E(VDW )=17.049     E(CDIH)=37.192     E(NOE )=12.203     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1734.121        E(kin)=856.526       temperature=1068.212   |
 | Etotal =877.595    grad(E)=100.690    E(BOND)=287.820    E(ANGL)=396.228    |
 | E(IMPR)=122.773    E(VDW )=17.294     E(CDIH)=35.873     E(NOE )=17.608     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1734.831        E(kin)=798.566       temperature=995.927    |
 | Etotal =936.265    grad(E)=100.748    E(BOND)=272.356    E(ANGL)=423.110    |
 | E(IMPR)=149.730    E(VDW )=18.204     E(CDIH)=40.560     E(NOE )=32.305     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1764.059        E(kin)=835.335       temperature=1041.783   |
 | Etotal =928.725    grad(E)=101.678    E(BOND)=277.442    E(ANGL)=444.420    |
 | E(IMPR)=126.017    E(VDW )=17.532     E(CDIH)=43.854     E(NOE )=19.459     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1739.915        E(kin)=786.698       temperature=981.126    |
 | Etotal =953.217    grad(E)=99.093     E(BOND)=304.067    E(ANGL)=448.652    |
 | E(IMPR)=124.880    E(VDW )=16.155     E(CDIH)=34.154     E(NOE )=25.308     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1708.980        E(kin)=789.849       temperature=985.055    |
 | Etotal =919.132    grad(E)=98.401     E(BOND)=308.613    E(ANGL)=414.365    |
 | E(IMPR)=129.650    E(VDW )=15.713     E(CDIH)=30.501     E(NOE )=20.290     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1716.819        E(kin)=798.402       temperature=995.723    |
 | Etotal =918.417    grad(E)=99.197     E(BOND)=286.183    E(ANGL)=432.231    |
 | E(IMPR)=130.205    E(VDW )=15.833     E(CDIH)=30.256     E(NOE )=23.707     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1720.494        E(kin)=829.442       temperature=1034.435   |
 | Etotal =891.052    grad(E)=96.239     E(BOND)=297.738    E(ANGL)=438.538    |
 | E(IMPR)=86.776     E(VDW )=15.504     E(CDIH)=34.706     E(NOE )=17.790     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1717.518        E(kin)=774.901       temperature=966.414    |
 | Etotal =942.617    grad(E)=100.349    E(BOND)=313.942    E(ANGL)=437.423    |
 | E(IMPR)=122.348    E(VDW )=15.794     E(CDIH)=34.610     E(NOE )=18.501     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1716.571        E(kin)=796.183       temperature=992.956    |
 | Etotal =920.388    grad(E)=102.707    E(BOND)=279.002    E(ANGL)=470.578    |
 | E(IMPR)=107.587    E(VDW )=16.116     E(CDIH)=33.191     E(NOE )=13.914     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1716.538        E(kin)=811.560       temperature=1012.133   |
 | Etotal =904.978    grad(E)=101.767    E(BOND)=277.231    E(ANGL)=454.637    |
 | E(IMPR)=106.259    E(VDW )=16.165     E(CDIH)=40.963     E(NOE )=9.723      |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1706.544        E(kin)=793.502       temperature=989.612    |
 | Etotal =913.042    grad(E)=102.625    E(BOND)=281.479    E(ANGL)=446.982    |
 | E(IMPR)=125.738    E(VDW )=15.727     E(CDIH)=32.844     E(NOE )=10.274     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1716.074        E(kin)=800.947       temperature=998.897    |
 | Etotal =915.127    grad(E)=101.009    E(BOND)=307.883    E(ANGL)=436.007    |
 | E(IMPR)=105.823    E(VDW )=16.278     E(CDIH)=32.942     E(NOE )=16.193     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1693.132        E(kin)=801.984       temperature=1000.190   |
 | Etotal =891.148    grad(E)=96.203     E(BOND)=269.299    E(ANGL)=416.279    |
 | E(IMPR)=130.721    E(VDW )=16.514     E(CDIH)=34.041     E(NOE )=24.294     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1707.461        E(kin)=805.432       temperature=1004.491   |
 | Etotal =902.028    grad(E)=97.755     E(BOND)=244.236    E(ANGL)=453.481    |
 | E(IMPR)=133.327    E(VDW )=18.324     E(CDIH)=37.356     E(NOE )=15.304     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1724.070        E(kin)=798.378       temperature=995.692    |
 | Etotal =925.693    grad(E)=98.194     E(BOND)=299.014    E(ANGL)=424.522    |
 | E(IMPR)=123.696    E(VDW )=18.788     E(CDIH)=41.312     E(NOE )=18.361     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1709.164        E(kin)=817.780       temperature=1019.890   |
 | Etotal =891.384    grad(E)=99.418     E(BOND)=291.345    E(ANGL)=394.840    |
 | E(IMPR)=131.139    E(VDW )=18.320     E(CDIH)=38.288     E(NOE )=17.452     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1732.420        E(kin)=800.155       temperature=997.909    |
 | Etotal =932.265    grad(E)=101.507    E(BOND)=293.775    E(ANGL)=449.915    |
 | E(IMPR)=112.665    E(VDW )=19.532     E(CDIH)=35.587     E(NOE )=20.791     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1740.873        E(kin)=824.067       temperature=1027.730   |
 | Etotal =916.806    grad(E)=99.305     E(BOND)=291.636    E(ANGL)=432.639    |
 | E(IMPR)=109.573    E(VDW )=20.686     E(CDIH)=32.284     E(NOE )=29.988     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1716.738        E(kin)=835.766       temperature=1042.321   |
 | Etotal =880.972    grad(E)=100.089    E(BOND)=298.330    E(ANGL)=395.990    |
 | E(IMPR)=118.832    E(VDW )=18.279     E(CDIH)=28.985     E(NOE )=20.556     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1719.945        E(kin)=815.571       temperature=1017.135   |
 | Etotal =904.374    grad(E)=98.591     E(BOND)=285.025    E(ANGL)=446.049    |
 | E(IMPR)=101.444    E(VDW )=18.283     E(CDIH)=34.175     E(NOE )=19.397     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1729.649        E(kin)=740.934       temperature=924.052    |
 | Etotal =988.715    grad(E)=102.995    E(BOND)=315.720    E(ANGL)=464.351    |
 | E(IMPR)=130.879    E(VDW )=17.456     E(CDIH)=31.855     E(NOE )=28.454     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1738.572        E(kin)=778.022       temperature=970.306    |
 | Etotal =960.549    grad(E)=107.433    E(BOND)=282.420    E(ANGL)=482.652    |
 | E(IMPR)=126.178    E(VDW )=16.720     E(CDIH)=31.590     E(NOE )=20.989     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1718.694        E(kin)=803.808       temperature=1002.465   |
 | Etotal =914.886    grad(E)=102.673    E(BOND)=284.652    E(ANGL)=449.014    |
 | E(IMPR)=118.071    E(VDW )=15.604     E(CDIH)=26.611     E(NOE )=20.934     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1719.378        E(kin)=822.115       temperature=1025.296   |
 | Etotal =897.263    grad(E)=96.660     E(BOND)=280.130    E(ANGL)=448.557    |
 | E(IMPR)=99.383     E(VDW )=15.696     E(CDIH)=26.578     E(NOE )=26.920     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1716.627        E(kin)=774.905       temperature=966.419    |
 | Etotal =941.721    grad(E)=100.027    E(BOND)=322.162    E(ANGL)=440.978    |
 | E(IMPR)=108.877    E(VDW )=16.554     E(CDIH)=30.375     E(NOE )=22.775     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1728.981        E(kin)=790.034       temperature=985.286    |
 | Etotal =938.947    grad(E)=99.959     E(BOND)=318.923    E(ANGL)=437.666    |
 | E(IMPR)=114.818    E(VDW )=17.014     E(CDIH)=31.289     E(NOE )=19.237     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1710.354        E(kin)=810.489       temperature=1010.796   |
 | Etotal =899.865    grad(E)=97.214     E(BOND)=285.658    E(ANGL)=437.510    |
 | E(IMPR)=106.197    E(VDW )=16.528     E(CDIH)=23.593     E(NOE )=30.379     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1725.667        E(kin)=839.887       temperature=1047.461   |
 | Etotal =885.780    grad(E)=98.313     E(BOND)=285.174    E(ANGL)=393.616    |
 | E(IMPR)=132.644    E(VDW )=18.356     E(CDIH)=26.003     E(NOE )=29.987     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1732.832        E(kin)=787.744       temperature=982.431    |
 | Etotal =945.088    grad(E)=102.629    E(BOND)=321.163    E(ANGL)=441.547    |
 | E(IMPR)=102.720    E(VDW )=19.278     E(CDIH)=39.576     E(NOE )=20.802     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1715.392        E(kin)=815.109       temperature=1016.558   |
 | Etotal =900.283    grad(E)=98.362     E(BOND)=289.398    E(ANGL)=422.883    |
 | E(IMPR)=115.202    E(VDW )=20.436     E(CDIH)=33.572     E(NOE )=18.792     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1745.975        E(kin)=811.806       temperature=1012.439   |
 | Etotal =934.169    grad(E)=101.843    E(BOND)=314.063    E(ANGL)=439.768    |
 | E(IMPR)=111.753    E(VDW )=20.655     E(CDIH)=28.754     E(NOE )=19.176     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1736.148        E(kin)=819.056       temperature=1021.481   |
 | Etotal =917.092    grad(E)=102.261    E(BOND)=298.987    E(ANGL)=417.135    |
 | E(IMPR)=115.872    E(VDW )=19.738     E(CDIH)=38.130     E(NOE )=27.230     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1743.013        E(kin)=792.077       temperature=987.835    |
 | Etotal =950.936    grad(E)=101.314    E(BOND)=315.157    E(ANGL)=429.009    |
 | E(IMPR)=131.532    E(VDW )=18.675     E(CDIH)=33.867     E(NOE )=22.695     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1721.856        E(kin)=865.641       temperature=1079.580   |
 | Etotal =856.215    grad(E)=96.083     E(BOND)=271.453    E(ANGL)=421.985    |
 | E(IMPR)=94.459     E(VDW )=18.313     E(CDIH)=26.021     E(NOE )=23.983     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1732.558        E(kin)=841.305       temperature=1049.228   |
 | Etotal =891.254    grad(E)=101.004    E(BOND)=294.002    E(ANGL)=429.199    |
 | E(IMPR)=107.090    E(VDW )=17.606     E(CDIH)=31.043     E(NOE )=12.314     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1724.892        E(kin)=804.018       temperature=1002.726   |
 | Etotal =920.874    grad(E)=103.478    E(BOND)=265.109    E(ANGL)=435.774    |
 | E(IMPR)=152.212    E(VDW )=17.557     E(CDIH)=32.808     E(NOE )=17.415     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1719.605        E(kin)=757.806       temperature=945.094    |
 | Etotal =961.799    grad(E)=101.244    E(BOND)=317.152    E(ANGL)=425.252    |
 | E(IMPR)=136.410    E(VDW )=17.985     E(CDIH)=36.294     E(NOE )=28.706     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1731.628        E(kin)=803.246       temperature=1001.765   |
 | Etotal =928.381    grad(E)=100.905    E(BOND)=285.351    E(ANGL)=446.518    |
 | E(IMPR)=135.409    E(VDW )=18.291     E(CDIH)=33.261     E(NOE )=9.550      |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1704.534        E(kin)=872.535       temperature=1088.178   |
 | Etotal =831.998    grad(E)=95.728     E(BOND)=289.581    E(ANGL)=363.257    |
 | E(IMPR)=114.357    E(VDW )=17.532     E(CDIH)=31.663     E(NOE )=15.607     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1709.529        E(kin)=771.214       temperature=961.816    |
 | Etotal =938.315    grad(E)=99.787     E(BOND)=314.816    E(ANGL)=431.746    |
 | E(IMPR)=118.782    E(VDW )=17.749     E(CDIH)=35.064     E(NOE )=20.159     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1737.395        E(kin)=811.716       temperature=1012.327   |
 | Etotal =925.679    grad(E)=101.070    E(BOND)=294.349    E(ANGL)=443.372    |
 | E(IMPR)=110.224    E(VDW )=17.215     E(CDIH)=40.901     E(NOE )=19.617     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1760.041        E(kin)=796.279       temperature=993.075    |
 | Etotal =963.762    grad(E)=105.100    E(BOND)=308.157    E(ANGL)=445.450    |
 | E(IMPR)=130.380    E(VDW )=15.883     E(CDIH)=43.439     E(NOE )=20.453     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1723.047        E(kin)=752.687       temperature=938.710    |
 | Etotal =970.360    grad(E)=106.376    E(BOND)=304.542    E(ANGL)=465.966    |
 | E(IMPR)=122.693    E(VDW )=15.975     E(CDIH)=39.366     E(NOE )=21.819     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1737.171        E(kin)=834.423       temperature=1040.647   |
 | Etotal =902.748    grad(E)=103.982    E(BOND)=300.234    E(ANGL)=434.165    |
 | E(IMPR)=96.024     E(VDW )=16.466     E(CDIH)=38.628     E(NOE )=17.232     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1726.902        E(kin)=832.035       temperature=1037.669   |
 | Etotal =894.866    grad(E)=103.619    E(BOND)=320.057    E(ANGL)=379.573    |
 | E(IMPR)=112.792    E(VDW )=15.647     E(CDIH)=41.241     E(NOE )=25.556     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1722.880        E(kin)=789.204       temperature=984.252    |
 | Etotal =933.676    grad(E)=105.175    E(BOND)=304.431    E(ANGL)=420.476    |
 | E(IMPR)=133.737    E(VDW )=14.858     E(CDIH)=44.569     E(NOE )=15.604     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1735.263        E(kin)=779.327       temperature=971.934    |
 | Etotal =955.936    grad(E)=104.803    E(BOND)=335.330    E(ANGL)=411.447    |
 | E(IMPR)=136.674    E(VDW )=15.128     E(CDIH)=40.568     E(NOE )=16.789     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1719.205        E(kin)=768.635       temperature=958.599    |
 | Etotal =950.570    grad(E)=106.996    E(BOND)=266.457    E(ANGL)=454.190    |
 | E(IMPR)=154.172    E(VDW )=15.158     E(CDIH)=40.549     E(NOE )=20.044     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1722.049        E(kin)=788.080       temperature=982.850    |
 | Etotal =933.969    grad(E)=108.420    E(BOND)=309.390    E(ANGL)=406.861    |
 | E(IMPR)=145.772    E(VDW )=15.665     E(CDIH)=31.223     E(NOE )=25.059     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1723.098        E(kin)=775.945       temperature=967.715    |
 | Etotal =947.154    grad(E)=109.054    E(BOND)=288.284    E(ANGL)=463.329    |
 | E(IMPR)=125.933    E(VDW )=14.513     E(CDIH)=29.703     E(NOE )=25.392     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1714.162        E(kin)=814.367       temperature=1015.633   |
 | Etotal =899.795    grad(E)=101.258    E(BOND)=276.354    E(ANGL)=430.572    |
 | E(IMPR)=123.170    E(VDW )=15.067     E(CDIH)=33.887     E(NOE )=20.745     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1707.253        E(kin)=785.883       temperature=980.109    |
 | Etotal =921.370    grad(E)=104.147    E(BOND)=343.229    E(ANGL)=397.387    |
 | E(IMPR)=112.509    E(VDW )=14.517     E(CDIH)=35.483     E(NOE )=18.245     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1749.225        E(kin)=785.219       temperature=979.282    |
 | Etotal =964.006    grad(E)=104.717    E(BOND)=274.253    E(ANGL)=495.969    |
 | E(IMPR)=121.189    E(VDW )=14.883     E(CDIH)=36.278     E(NOE )=21.434     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1732.001        E(kin)=767.319       temperature=956.958    |
 | Etotal =964.682    grad(E)=110.418    E(BOND)=306.812    E(ANGL)=440.720    |
 | E(IMPR)=144.962    E(VDW )=13.594     E(CDIH)=33.011     E(NOE )=25.584     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1710.664        E(kin)=855.567       temperature=1067.016   |
 | Etotal =855.096    grad(E)=100.916    E(BOND)=253.598    E(ANGL)=422.983    |
 | E(IMPR)=118.610    E(VDW )=13.841     E(CDIH)=33.487     E(NOE )=12.578     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1693.433        E(kin)=844.272       temperature=1052.929   |
 | Etotal =849.161    grad(E)=100.985    E(BOND)=258.120    E(ANGL)=398.740    |
 | E(IMPR)=134.744    E(VDW )=13.826     E(CDIH)=27.239     E(NOE )=16.491     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1731.744        E(kin)=789.794       temperature=984.987    |
 | Etotal =941.950    grad(E)=106.455    E(BOND)=365.853    E(ANGL)=384.773    |
 | E(IMPR)=117.147    E(VDW )=14.117     E(CDIH)=36.381     E(NOE )=23.678     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1729.366        E(kin)=791.716       temperature=987.384    |
 | Etotal =937.650    grad(E)=106.583    E(BOND)=269.369    E(ANGL)=444.385    |
 | E(IMPR)=144.079    E(VDW )=15.318     E(CDIH)=33.532     E(NOE )=30.966     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1715.369        E(kin)=827.818       temperature=1032.408   |
 | Etotal =887.551    grad(E)=104.038    E(BOND)=277.482    E(ANGL)=410.268    |
 | E(IMPR)=132.658    E(VDW )=14.768     E(CDIH)=31.688     E(NOE )=20.687     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1732.265        E(kin)=795.980       temperature=992.702    |
 | Etotal =936.286    grad(E)=102.244    E(BOND)=255.286    E(ANGL)=470.351    |
 | E(IMPR)=142.119    E(VDW )=15.515     E(CDIH)=36.899     E(NOE )=16.116     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1711.450        E(kin)=790.031       temperature=985.283    |
 | Etotal =921.419    grad(E)=98.954     E(BOND)=291.536    E(ANGL)=432.512    |
 | E(IMPR)=128.076    E(VDW )=14.731     E(CDIH)=35.466     E(NOE )=19.098     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1710.246        E(kin)=793.390       temperature=989.473    |
 | Etotal =916.855    grad(E)=102.267    E(BOND)=295.345    E(ANGL)=427.958    |
 | E(IMPR)=126.526    E(VDW )=15.726     E(CDIH)=33.874     E(NOE )=17.427     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1740.920        E(kin)=765.030       temperature=954.103    |
 | Etotal =975.890    grad(E)=103.583    E(BOND)=312.211    E(ANGL)=455.182    |
 | E(IMPR)=128.492    E(VDW )=16.868     E(CDIH)=36.897     E(NOE )=26.240     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1736.784        E(kin)=777.800       temperature=970.030    |
 | Etotal =958.984    grad(E)=106.409    E(BOND)=315.355    E(ANGL)=453.482    |
 | E(IMPR)=122.095    E(VDW )=18.054     E(CDIH)=33.796     E(NOE )=16.200     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1701.316        E(kin)=838.610       temperature=1045.868   |
 | Etotal =862.706    grad(E)=99.108     E(BOND)=261.915    E(ANGL)=396.489    |
 | E(IMPR)=124.324    E(VDW )=18.042     E(CDIH)=33.250     E(NOE )=28.686     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1731.604        E(kin)=783.988       temperature=977.747    |
 | Etotal =947.616    grad(E)=106.867    E(BOND)=298.963    E(ANGL)=450.449    |
 | E(IMPR)=131.107    E(VDW )=18.004     E(CDIH)=33.443     E(NOE )=15.650     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1730.464        E(kin)=802.439       temperature=1000.758   |
 | Etotal =928.024    grad(E)=101.487    E(BOND)=319.081    E(ANGL)=434.736    |
 | E(IMPR)=105.949    E(VDW )=17.734     E(CDIH)=30.375     E(NOE )=20.149     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1729.457        E(kin)=855.505       temperature=1066.939   |
 | Etotal =873.952    grad(E)=102.200    E(BOND)=314.752    E(ANGL)=380.229    |
 | E(IMPR)=103.787    E(VDW )=17.941     E(CDIH)=31.938     E(NOE )=25.306     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1719.213        E(kin)=798.293       temperature=995.587    |
 | Etotal =920.920    grad(E)=102.567    E(BOND)=295.665    E(ANGL)=444.874    |
 | E(IMPR)=112.630    E(VDW )=17.532     E(CDIH)=32.642     E(NOE )=17.577     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1741.508        E(kin)=747.633       temperature=932.406    |
 | Etotal =993.875    grad(E)=108.283    E(BOND)=310.378    E(ANGL)=502.895    |
 | E(IMPR)=101.687    E(VDW )=16.078     E(CDIH)=34.697     E(NOE )=28.140     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1743.061        E(kin)=854.628       temperature=1065.845   |
 | Etotal =888.433    grad(E)=102.503    E(BOND)=287.139    E(ANGL)=409.737    |
 | E(IMPR)=116.350    E(VDW )=16.107     E(CDIH)=39.876     E(NOE )=19.224     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1746.794        E(kin)=838.157       temperature=1045.303   |
 | Etotal =908.637    grad(E)=102.340    E(BOND)=289.104    E(ANGL)=429.328    |
 | E(IMPR)=111.653    E(VDW )=17.207     E(CDIH)=43.418     E(NOE )=17.926     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1755.884        E(kin)=754.777       temperature=941.316    |
 | Etotal =1001.107   grad(E)=108.344    E(BOND)=335.655    E(ANGL)=438.043    |
 | E(IMPR)=136.622    E(VDW )=17.187     E(CDIH)=49.469     E(NOE )=24.131     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1732.496        E(kin)=823.911       temperature=1027.536   |
 | Etotal =908.586    grad(E)=103.620    E(BOND)=314.672    E(ANGL)=396.764    |
 | E(IMPR)=120.559    E(VDW )=15.750     E(CDIH)=38.362     E(NOE )=22.479     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1737.490        E(kin)=818.761       temperature=1021.114   |
 | Etotal =918.729    grad(E)=104.265    E(BOND)=297.973    E(ANGL)=431.390    |
 | E(IMPR)=116.059    E(VDW )=16.702     E(CDIH)=41.774     E(NOE )=14.832     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1728.930        E(kin)=789.971       temperature=985.208    |
 | Etotal =938.959    grad(E)=105.923    E(BOND)=331.681    E(ANGL)=413.845    |
 | E(IMPR)=121.911    E(VDW )=17.046     E(CDIH)=31.268     E(NOE )=23.208     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1719.068        E(kin)=841.264       temperature=1049.178   |
 | Etotal =877.804    grad(E)=100.087    E(BOND)=331.524    E(ANGL)=379.694    |
 | E(IMPR)=94.778     E(VDW )=16.595     E(CDIH)=25.051     E(NOE )=30.163     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1697.861        E(kin)=826.378       temperature=1030.613   |
 | Etotal =871.483    grad(E)=102.057    E(BOND)=267.578    E(ANGL)=436.317    |
 | E(IMPR)=110.327    E(VDW )=18.980     E(CDIH)=22.665     E(NOE )=15.617     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1703.430        E(kin)=793.066       temperature=989.067    |
 | Etotal =910.364    grad(E)=100.643    E(BOND)=314.591    E(ANGL)=414.179    |
 | E(IMPR)=116.829    E(VDW )=20.227     E(CDIH)=23.643     E(NOE )=20.896     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1734.712        E(kin)=818.404       temperature=1020.668   |
 | Etotal =916.308    grad(E)=97.827     E(BOND)=337.205    E(ANGL)=381.228    |
 | E(IMPR)=121.107    E(VDW )=20.925     E(CDIH)=34.805     E(NOE )=21.037     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1722.609        E(kin)=824.608       temperature=1028.406   |
 | Etotal =898.001    grad(E)=99.282     E(BOND)=289.553    E(ANGL)=428.152    |
 | E(IMPR)=115.469    E(VDW )=22.449     E(CDIH)=26.858     E(NOE )=15.520     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1734.343        E(kin)=790.882       temperature=986.344    |
 | Etotal =943.462    grad(E)=103.001    E(BOND)=292.627    E(ANGL)=473.418    |
 | E(IMPR)=111.842    E(VDW )=22.834     E(CDIH)=21.954     E(NOE )=20.788     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1723.644        E(kin)=791.168       temperature=986.701    |
 | Etotal =932.476    grad(E)=105.979    E(BOND)=297.684    E(ANGL)=450.939    |
 | E(IMPR)=121.632    E(VDW )=21.344     E(CDIH)=21.018     E(NOE )=19.857     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1737.322        E(kin)=781.337       temperature=974.440    |
 | Etotal =955.985    grad(E)=104.388    E(BOND)=323.881    E(ANGL)=450.545    |
 | E(IMPR)=111.545    E(VDW )=20.826     E(CDIH)=27.551     E(NOE )=21.637     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1740.682        E(kin)=814.176       temperature=1015.395   |
 | Etotal =926.506    grad(E)=105.363    E(BOND)=292.766    E(ANGL)=404.536    |
 | E(IMPR)=137.132    E(VDW )=21.526     E(CDIH)=49.357     E(NOE )=21.189     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1723.973        E(kin)=825.675       temperature=1029.737   |
 | Etotal =898.297    grad(E)=99.318     E(BOND)=281.126    E(ANGL)=431.460    |
 | E(IMPR)=108.276    E(VDW )=21.434     E(CDIH)=29.966     E(NOE )=26.035     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1740.902        E(kin)=834.418       temperature=1040.640   |
 | Etotal =906.484    grad(E)=102.242    E(BOND)=332.778    E(ANGL)=403.803    |
 | E(IMPR)=89.405     E(VDW )=20.839     E(CDIH)=30.548     E(NOE )=29.111     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1727.828        E(kin)=805.574       temperature=1004.668   |
 | Etotal =922.253    grad(E)=100.905    E(BOND)=309.913    E(ANGL)=414.886    |
 | E(IMPR)=109.085    E(VDW )=20.022     E(CDIH)=34.443     E(NOE )=33.904     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1750.268        E(kin)=827.347       temperature=1031.822   |
 | Etotal =922.921    grad(E)=104.332    E(BOND)=284.411    E(ANGL)=431.613    |
 | E(IMPR)=138.268    E(VDW )=19.459     E(CDIH)=26.308     E(NOE )=22.862     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1735.773        E(kin)=777.340       temperature=969.456    |
 | Etotal =958.433    grad(E)=101.817    E(BOND)=322.461    E(ANGL)=412.225    |
 | E(IMPR)=162.341    E(VDW )=18.022     E(CDIH)=24.736     E(NOE )=18.648     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1743.067        E(kin)=837.173       temperature=1044.076   |
 | Etotal =905.893    grad(E)=103.036    E(BOND)=306.633    E(ANGL)=372.228    |
 | E(IMPR)=150.608    E(VDW )=17.855     E(CDIH)=26.254     E(NOE )=32.315     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1726.490        E(kin)=793.708       temperature=989.869    |
 | Etotal =932.782    grad(E)=104.618    E(BOND)=284.013    E(ANGL)=467.462    |
 | E(IMPR)=110.627    E(VDW )=18.393     E(CDIH)=32.002     E(NOE )=20.285     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1715.702        E(kin)=784.058       temperature=977.834    |
 | Etotal =931.644    grad(E)=105.431    E(BOND)=314.623    E(ANGL)=433.487    |
 | E(IMPR)=122.521    E(VDW )=18.024     E(CDIH)=22.732     E(NOE )=20.257     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1705.936        E(kin)=814.159       temperature=1015.374   |
 | Etotal =891.777    grad(E)=101.339    E(BOND)=280.751    E(ANGL)=446.178    |
 | E(IMPR)=99.923     E(VDW )=19.123     E(CDIH)=23.813     E(NOE )=21.991     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1729.593        E(kin)=811.925       temperature=1012.587   |
 | Etotal =917.668    grad(E)=104.999    E(BOND)=326.828    E(ANGL)=426.665    |
 | E(IMPR)=95.486     E(VDW )=18.972     E(CDIH)=31.215     E(NOE )=18.502     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1736.505        E(kin)=768.822       temperature=958.833    |
 | Etotal =967.682    grad(E)=107.402    E(BOND)=333.845    E(ANGL)=456.611    |
 | E(IMPR)=106.069    E(VDW )=18.030     E(CDIH)=25.294     E(NOE )=27.832     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1741.766        E(kin)=767.968       temperature=957.767    |
 | Etotal =973.798    grad(E)=105.604    E(BOND)=342.010    E(ANGL)=440.249    |
 | E(IMPR)=109.094    E(VDW )=16.699     E(CDIH)=24.083     E(NOE )=41.664     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1744.140        E(kin)=809.726       temperature=1009.845   |
 | Etotal =934.414    grad(E)=102.445    E(BOND)=307.211    E(ANGL)=434.852    |
 | E(IMPR)=122.773    E(VDW )=15.946     E(CDIH)=23.670     E(NOE )=29.962     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1738.974        E(kin)=796.092       temperature=992.842    |
 | Etotal =942.881    grad(E)=103.776    E(BOND)=287.356    E(ANGL)=462.951    |
 | E(IMPR)=118.507    E(VDW )=16.612     E(CDIH)=26.627     E(NOE )=30.829     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1730.931        E(kin)=797.023       temperature=994.003    |
 | Etotal =933.908    grad(E)=106.869    E(BOND)=295.125    E(ANGL)=431.913    |
 | E(IMPR)=131.854    E(VDW )=16.741     E(CDIH)=34.384     E(NOE )=23.891     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1733.566        E(kin)=824.880       temperature=1028.745   |
 | Etotal =908.686    grad(E)=103.373    E(BOND)=313.654    E(ANGL)=405.463    |
 | E(IMPR)=112.324    E(VDW )=15.806     E(CDIH)=30.457     E(NOE )=30.981     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1736.780        E(kin)=784.521       temperature=978.411    |
 | Etotal =952.259    grad(E)=104.512    E(BOND)=312.683    E(ANGL)=449.197    |
 | E(IMPR)=122.515    E(VDW )=15.555     E(CDIH)=26.913     E(NOE )=25.396     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1741.794        E(kin)=794.258       temperature=990.555    |
 | Etotal =947.536    grad(E)=108.795    E(BOND)=283.111    E(ANGL)=469.898    |
 | E(IMPR)=123.641    E(VDW )=15.603     E(CDIH)=35.537     E(NOE )=19.747     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1742.511        E(kin)=795.178       temperature=991.702    |
 | Etotal =947.333    grad(E)=105.857    E(BOND)=307.796    E(ANGL)=474.826    |
 | E(IMPR)=90.990     E(VDW )=15.494     E(CDIH)=37.757     E(NOE )=20.470     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1732.775        E(kin)=833.101       temperature=1038.998   |
 | Etotal =899.673    grad(E)=104.250    E(BOND)=305.117    E(ANGL)=412.474    |
 | E(IMPR)=111.632    E(VDW )=14.807     E(CDIH)=32.153     E(NOE )=23.490     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1731.181        E(kin)=859.260       temperature=1071.621   |
 | Etotal =871.921    grad(E)=100.377    E(BOND)=261.391    E(ANGL)=399.911    |
 | E(IMPR)=141.420    E(VDW )=14.548     E(CDIH)=33.657     E(NOE )=20.995     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1742.540        E(kin)=771.779       temperature=962.520    |
 | Etotal =970.760    grad(E)=109.489    E(BOND)=302.620    E(ANGL)=489.725    |
 | E(IMPR)=104.112    E(VDW )=14.642     E(CDIH)=31.568     E(NOE )=28.094     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1732.776        E(kin)=800.389       temperature=998.201    |
 | Etotal =932.387    grad(E)=106.807    E(BOND)=295.596    E(ANGL)=431.660    |
 | E(IMPR)=137.488    E(VDW )=14.237     E(CDIH)=32.407     E(NOE )=20.999     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1742.448        E(kin)=834.646       temperature=1040.924   |
 | Etotal =907.802    grad(E)=106.336    E(BOND)=313.565    E(ANGL)=409.928    |
 | E(IMPR)=123.435    E(VDW )=14.261     E(CDIH)=31.333     E(NOE )=15.281     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3010.290        E(kin)=783.962       temperature=977.714    |
 | Etotal =2226.328   grad(E)=130.333    E(BOND)=319.000    E(ANGL)=442.036    |
 | E(IMPR)=136.274    E(VDW )=8.982      E(CDIH)=1303.287   E(NOE )=16.749     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1592.430        E(kin)=763.774       temperature=952.537    |
 | Etotal =828.656    grad(E)=77.485     E(BOND)=161.280    E(ANGL)=417.256    |
 | E(IMPR)=89.345     E(VDW )=14.112     E(CDIH)=63.449     E(NOE )=83.213     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00267     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1597.283        E(kin)=763.774       temperature=952.537    |
 | Etotal =833.509    grad(E)=77.487     E(BOND)=161.280    E(ANGL)=417.256    |
 | E(IMPR)=89.345     E(VDW )=18.966     E(CDIH)=63.449     E(NOE )=83.213     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1577.653        E(kin)=699.734       temperature=872.670    |
 | Etotal =877.919    grad(E)=80.196     E(BOND)=199.139    E(ANGL)=406.058    |
 | E(IMPR)=71.801     E(VDW )=14.874     E(CDIH)=92.238     E(NOE )=93.809     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969633     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1582.679        E(kin)=699.734       temperature=872.670    |
 | Etotal =882.945    grad(E)=80.197     E(BOND)=199.139    E(ANGL)=406.058    |
 | E(IMPR)=71.801     E(VDW )=19.900     E(CDIH)=92.238     E(NOE )=93.809     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1377.903        E(kin)=687.939       temperature=857.960    |
 | Etotal =689.964    grad(E)=75.351     E(BOND)=187.630    E(ANGL)=315.157    |
 | E(IMPR)=91.756     E(VDW )=13.322     E(CDIH)=28.157     E(NOE )=53.942     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00936     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1382.176        E(kin)=687.939       temperature=857.960    |
 | Etotal =694.237    grad(E)=75.350     E(BOND)=187.630    E(ANGL)=315.157    |
 | E(IMPR)=91.756     E(VDW )=17.596     E(CDIH)=28.157     E(NOE )=53.942     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1359.869        E(kin)=642.681       temperature=801.517    |
 | Etotal =717.188    grad(E)=75.435     E(BOND)=199.884    E(ANGL)=307.079    |
 | E(IMPR)=93.554     E(VDW )=26.842     E(CDIH)=20.997     E(NOE )=68.832     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00190     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1369.006        E(kin)=642.681       temperature=801.517    |
 | Etotal =726.325    grad(E)=75.443     E(BOND)=199.884    E(ANGL)=307.079    |
 | E(IMPR)=93.554     E(VDW )=35.980     E(CDIH)=20.997     E(NOE )=68.832     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1302.008        E(kin)=567.280       temperature=707.480    |
 | Etotal =734.728    grad(E)=81.067     E(BOND)=221.139    E(ANGL)=278.010    |
 | E(IMPR)=97.350     E(VDW )=40.188     E(CDIH)=18.476     E(NOE )=79.565     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.943307     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1315.624        E(kin)=567.280       temperature=707.480    |
 | Etotal =748.344    grad(E)=81.071     E(BOND)=221.139    E(ANGL)=278.010    |
 | E(IMPR)=97.350     E(VDW )=53.804     E(CDIH)=18.476     E(NOE )=79.565     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1223.704        E(kin)=540.557       temperature=674.153    |
 | Etotal =683.147    grad(E)=74.851     E(BOND)=193.271    E(ANGL)=289.975    |
 | E(IMPR)=82.989     E(VDW )=20.646     E(CDIH)=17.511     E(NOE )=78.755     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.963075     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1229.681        E(kin)=540.557       temperature=674.153    |
 | Etotal =689.124    grad(E)=74.848     E(BOND)=193.271    E(ANGL)=289.975    |
 | E(IMPR)=82.989     E(VDW )=26.623     E(CDIH)=17.511     E(NOE )=78.755     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1157.116        E(kin)=533.975       temperature=665.945    |
 | Etotal =623.141    grad(E)=74.104     E(BOND)=173.081    E(ANGL)=262.695    |
 | E(IMPR)=69.753     E(VDW )=30.265     E(CDIH)=33.296     E(NOE )=54.051     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02453     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1165.995        E(kin)=533.975       temperature=665.945    |
 | Etotal =632.020    grad(E)=74.106     E(BOND)=173.081    E(ANGL)=262.695    |
 | E(IMPR)=69.753     E(VDW )=39.144     E(CDIH)=33.296     E(NOE )=54.051     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1094.668        E(kin)=492.623       temperature=614.372    |
 | Etotal =602.045    grad(E)=72.445     E(BOND)=169.966    E(ANGL)=254.730    |
 | E(IMPR)=76.789     E(VDW )=23.142     E(CDIH)=17.414     E(NOE )=60.004     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02395     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1100.466        E(kin)=492.623       temperature=614.372    |
 | Etotal =607.843    grad(E)=72.458     E(BOND)=169.966    E(ANGL)=254.730    |
 | E(IMPR)=76.789     E(VDW )=28.940     E(CDIH)=17.414     E(NOE )=60.004     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=993.707         E(kin)=414.082       temperature=516.420    |
 | Etotal =579.625    grad(E)=69.043     E(BOND)=173.808    E(ANGL)=229.273    |
 | E(IMPR)=59.670     E(VDW )=26.166     E(CDIH)=40.688     E(NOE )=50.019     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.938945     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=999.643         E(kin)=414.082       temperature=516.420    |
 | Etotal =585.561    grad(E)=69.061     E(BOND)=173.808    E(ANGL)=229.273    |
 | E(IMPR)=59.670     E(VDW )=32.102     E(CDIH)=40.688     E(NOE )=50.019     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=914.302         E(kin)=404.445       temperature=504.401    |
 | Etotal =509.857    grad(E)=64.979     E(BOND)=129.026    E(ANGL)=218.801    |
 | E(IMPR)=51.957     E(VDW )=24.045     E(CDIH)=32.294     E(NOE )=53.734     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00880     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=919.708         E(kin)=404.445       temperature=504.401    |
 | Etotal =515.263    grad(E)=64.992     E(BOND)=129.026    E(ANGL)=218.801    |
 | E(IMPR)=51.957     E(VDW )=29.451     E(CDIH)=32.294     E(NOE )=53.734     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=827.633         E(kin)=364.779       temperature=454.932    |
 | Etotal =462.854    grad(E)=59.948     E(BOND)=124.049    E(ANGL)=190.002    |
 | E(IMPR)=55.009     E(VDW )=23.912     E(CDIH)=19.618     E(NOE )=50.263     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01096     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=832.072         E(kin)=364.779       temperature=454.932    |
 | Etotal =467.293    grad(E)=59.966     E(BOND)=124.049    E(ANGL)=190.002    |
 | E(IMPR)=55.009     E(VDW )=28.351     E(CDIH)=19.618     E(NOE )=50.263     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=755.048         E(kin)=320.494       temperature=399.702    |
 | Etotal =434.554    grad(E)=60.069     E(BOND)=121.116    E(ANGL)=168.669    |
 | E(IMPR)=44.547     E(VDW )=21.190     E(CDIH)=25.951     E(NOE )=53.081     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999256     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=758.633         E(kin)=320.494       temperature=399.702    |
 | Etotal =438.140    grad(E)=60.070     E(BOND)=121.116    E(ANGL)=168.669    |
 | E(IMPR)=44.547     E(VDW )=24.776     E(CDIH)=25.951     E(NOE )=53.081     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=669.218         E(kin)=272.480       temperature=339.822    |
 | Etotal =396.738    grad(E)=57.745     E(BOND)=97.449     E(ANGL)=164.193    |
 | E(IMPR)=47.660     E(VDW )=21.683     E(CDIH)=9.622      E(NOE )=56.131     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.970919     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=671.446         E(kin)=272.480       temperature=339.822    |
 | Etotal =398.967    grad(E)=57.764     E(BOND)=97.449     E(ANGL)=164.193    |
 | E(IMPR)=47.660     E(VDW )=23.911     E(CDIH)=9.622      E(NOE )=56.131     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=599.358         E(kin)=231.483       temperature=288.693    |
 | Etotal =367.875    grad(E)=55.048     E(BOND)=96.607     E(ANGL)=142.325    |
 | E(IMPR)=34.465     E(VDW )=20.344     E(CDIH)=13.898     E(NOE )=60.235     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.962311     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=601.628         E(kin)=231.483       temperature=288.693    |
 | Etotal =370.144    grad(E)=55.067     E(BOND)=96.607     E(ANGL)=142.325    |
 | E(IMPR)=34.465     E(VDW )=22.614     E(CDIH)=13.898     E(NOE )=60.235     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=521.104         E(kin)=187.593       temperature=233.955    |
 | Etotal =333.511    grad(E)=51.828     E(BOND)=84.638     E(ANGL)=128.763    |
 | E(IMPR)=29.705     E(VDW )=16.089     E(CDIH)=17.684     E(NOE )=56.632     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.935821     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=522.398         E(kin)=187.593       temperature=233.955    |
 | Etotal =334.805    grad(E)=51.823     E(BOND)=84.638     E(ANGL)=128.763    |
 | E(IMPR)=29.705     E(VDW )=17.383     E(CDIH)=17.684     E(NOE )=56.632     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=426.121         E(kin)=158.381       temperature=197.524    |
 | Etotal =267.740    grad(E)=45.274     E(BOND)=61.322     E(ANGL)=97.909     |
 | E(IMPR)=26.000     E(VDW )=11.406     E(CDIH)=14.363     E(NOE )=56.740     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987622     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=425.257         E(kin)=158.381       temperature=197.524    |
 | Etotal =266.876    grad(E)=45.283     E(BOND)=61.322     E(ANGL)=97.909     |
 | E(IMPR)=26.000     E(VDW )=10.542     E(CDIH)=14.363     E(NOE )=56.740     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=346.926         E(kin)=121.617       temperature=151.674    |
 | Etotal =225.309    grad(E)=39.453     E(BOND)=47.031     E(ANGL)=80.954     |
 | E(IMPR)=17.606     E(VDW )=5.872      E(CDIH)=10.902     E(NOE )=62.944     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01116     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=345.315         E(kin)=121.617       temperature=151.674    |
 | Etotal =223.698    grad(E)=39.435     E(BOND)=47.031     E(ANGL)=80.954     |
 | E(IMPR)=17.606     E(VDW )=4.260      E(CDIH)=10.902     E(NOE )=62.944     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=261.405         E(kin)=83.624        temperature=104.292    |
 | Etotal =177.781    grad(E)=31.289     E(BOND)=33.308     E(ANGL)=57.005     |
 | E(IMPR)=14.909     E(VDW )=4.558      E(CDIH)=12.910     E(NOE )=55.091     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04292     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =132.224    grad(E)=3.148      E(BOND)=5.364      E(ANGL)=24.209     |
 | E(IMPR)=4.982      E(VDW )=30.232     E(CDIH)=12.619     E(NOE )=54.818     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =126.399    grad(E)=1.883      E(BOND)=4.953      E(ANGL)=22.888     |
 | E(IMPR)=3.881      E(VDW )=25.731     E(CDIH)=12.032     E(NOE )=56.914     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =123.855    grad(E)=1.567      E(BOND)=4.891      E(ANGL)=22.447     |
 | E(IMPR)=3.643      E(VDW )=24.056     E(CDIH)=11.195     E(NOE )=57.622     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.415    grad(E)=1.534      E(BOND)=4.669      E(ANGL)=21.345     |
 | E(IMPR)=3.570      E(VDW )=22.476     E(CDIH)=11.657     E(NOE )=57.699     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.339    grad(E)=1.676      E(BOND)=4.351      E(ANGL)=20.951     |
 | E(IMPR)=3.424      E(VDW )=20.184     E(CDIH)=11.845     E(NOE )=58.583     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.520    grad(E)=1.442      E(BOND)=4.261      E(ANGL)=19.878     |
 | E(IMPR)=3.092      E(VDW )=19.109     E(CDIH)=11.270     E(NOE )=59.909     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.436    grad(E)=1.047      E(BOND)=4.163      E(ANGL)=19.137     |
 | E(IMPR)=2.958      E(VDW )=18.911     E(CDIH)=11.283     E(NOE )=59.985     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.736    grad(E)=1.127      E(BOND)=4.352      E(ANGL)=19.079     |
 | E(IMPR)=2.973      E(VDW )=18.646     E(CDIH)=11.321     E(NOE )=59.365     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.928    grad(E)=1.035      E(BOND)=4.048      E(ANGL)=19.374     |
 | E(IMPR)=3.197      E(VDW )=17.942     E(CDIH)=11.517     E(NOE )=58.851     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.020    grad(E)=1.200      E(BOND)=4.050      E(ANGL)=19.555     |
 | E(IMPR)=3.152      E(VDW )=17.344     E(CDIH)=11.612     E(NOE )=58.307     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.310    grad(E)=0.701      E(BOND)=3.757      E(ANGL)=19.246     |
 | E(IMPR)=3.223      E(VDW )=17.127     E(CDIH)=11.535     E(NOE )=58.422     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.903    grad(E)=0.804      E(BOND)=3.763      E(ANGL)=19.326     |
 | E(IMPR)=3.263      E(VDW )=16.568     E(CDIH)=11.888     E(NOE )=58.095     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.678    grad(E)=0.398      E(BOND)=3.801      E(ANGL)=19.242     |
 | E(IMPR)=3.355      E(VDW )=16.602     E(CDIH)=11.839     E(NOE )=57.840     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.485    grad(E)=0.470      E(BOND)=3.892      E(ANGL)=19.268     |
 | E(IMPR)=3.318      E(VDW )=16.420     E(CDIH)=11.759     E(NOE )=57.827     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.229    grad(E)=0.503      E(BOND)=3.882      E(ANGL)=19.331     |
 | E(IMPR)=3.376      E(VDW )=16.274     E(CDIH)=11.587     E(NOE )=57.778     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.983    grad(E)=0.500      E(BOND)=3.972      E(ANGL)=19.275     |
 | E(IMPR)=3.277      E(VDW )=16.127     E(CDIH)=11.496     E(NOE )=57.836     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.763    grad(E)=0.403      E(BOND)=3.879      E(ANGL)=19.102     |
 | E(IMPR)=3.303      E(VDW )=16.059     E(CDIH)=11.341     E(NOE )=58.079     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.640    grad(E)=0.530      E(BOND)=3.861      E(ANGL)=18.914     |
 | E(IMPR)=3.244      E(VDW )=16.127     E(CDIH)=11.351     E(NOE )=58.142     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.413    grad(E)=0.485      E(BOND)=3.814      E(ANGL)=18.969     |
 | E(IMPR)=3.242      E(VDW )=16.031     E(CDIH)=11.419     E(NOE )=57.937     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.211    grad(E)=0.424      E(BOND)=3.776      E(ANGL)=18.865     |
 | E(IMPR)=3.269      E(VDW )=15.945     E(CDIH)=11.566     E(NOE )=57.790     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.080    grad(E)=0.438      E(BOND)=3.736      E(ANGL)=18.864     |
 | E(IMPR)=3.291      E(VDW )=15.924     E(CDIH)=11.669     E(NOE )=57.596     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.903    grad(E)=0.520      E(BOND)=3.663      E(ANGL)=18.862     |
 | E(IMPR)=3.293      E(VDW )=15.993     E(CDIH)=11.632     E(NOE )=57.461     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.712    grad(E)=0.500      E(BOND)=3.707      E(ANGL)=18.748     |
 | E(IMPR)=3.254      E(VDW )=16.115     E(CDIH)=11.638     E(NOE )=57.252     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.526    grad(E)=0.404      E(BOND)=3.735      E(ANGL)=18.759     |
 | E(IMPR)=3.269      E(VDW )=16.084     E(CDIH)=11.721     E(NOE )=56.958     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.387    grad(E)=0.384      E(BOND)=3.793      E(ANGL)=18.566     |
 | E(IMPR)=3.293      E(VDW )=16.190     E(CDIH)=11.613     E(NOE )=56.932     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.255    grad(E)=0.320      E(BOND)=3.803      E(ANGL)=18.605     |
 | E(IMPR)=3.269      E(VDW )=16.159     E(CDIH)=11.534     E(NOE )=56.886     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.098    grad(E)=0.441      E(BOND)=3.649      E(ANGL)=18.753     |
 | E(IMPR)=3.292      E(VDW )=15.964     E(CDIH)=11.628     E(NOE )=56.812     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.909    grad(E)=0.458      E(BOND)=3.678      E(ANGL)=18.752     |
 | E(IMPR)=3.326      E(VDW )=15.972     E(CDIH)=11.518     E(NOE )=56.664     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.743    grad(E)=0.489      E(BOND)=3.631      E(ANGL)=18.818     |
 | E(IMPR)=3.398      E(VDW )=15.740     E(CDIH)=11.386     E(NOE )=56.770     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.584    grad(E)=0.392      E(BOND)=3.577      E(ANGL)=18.782     |
 | E(IMPR)=3.422      E(VDW )=15.710     E(CDIH)=11.289     E(NOE )=56.803     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.513    grad(E)=0.275      E(BOND)=3.584      E(ANGL)=18.662     |
 | E(IMPR)=3.425      E(VDW )=15.774     E(CDIH)=11.343     E(NOE )=56.725     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.375    grad(E)=0.384      E(BOND)=3.493      E(ANGL)=18.650     |
 | E(IMPR)=3.429      E(VDW )=15.682     E(CDIH)=11.538     E(NOE )=56.583     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.140    grad(E)=0.548      E(BOND)=3.549      E(ANGL)=18.747     |
 | E(IMPR)=3.463      E(VDW )=15.344     E(CDIH)=11.385     E(NOE )=56.654     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.928    grad(E)=0.485      E(BOND)=3.562      E(ANGL)=18.795     |
 | E(IMPR)=3.427      E(VDW )=15.390     E(CDIH)=11.059     E(NOE )=56.695     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.777    grad(E)=0.388      E(BOND)=3.523      E(ANGL)=18.756     |
 | E(IMPR)=3.427      E(VDW )=15.355     E(CDIH)=11.215     E(NOE )=56.500     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.679    grad(E)=0.266      E(BOND)=3.538      E(ANGL)=18.582     |
 | E(IMPR)=3.458      E(VDW )=15.333     E(CDIH)=11.299     E(NOE )=56.468     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.599    grad(E)=0.348      E(BOND)=3.504      E(ANGL)=18.299     |
 | E(IMPR)=3.419      E(VDW )=15.291     E(CDIH)=11.276     E(NOE )=56.809     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.505    grad(E)=0.331      E(BOND)=3.492      E(ANGL)=18.135     |
 | E(IMPR)=3.397      E(VDW )=15.186     E(CDIH)=11.172     E(NOE )=57.124     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.423    grad(E)=0.284      E(BOND)=3.545      E(ANGL)=18.107     |
 | E(IMPR)=3.387      E(VDW )=15.125     E(CDIH)=11.033     E(NOE )=57.227     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.361    grad(E)=0.282      E(BOND)=3.577      E(ANGL)=18.176     |
 | E(IMPR)=3.395      E(VDW )=15.094     E(CDIH)=11.029     E(NOE )=57.091     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.089 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.089  E(NOE)=  41.925

 NOEPRI: RMS diff. =   0.084,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.084,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.837830E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.691  Energy=    0.009 C=    1.000 Equil=  -70.065 Delta=   -5.374
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.963  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.799
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.746
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.74646     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.362640E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.491
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.490506     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.395
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.394792     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_47.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_47.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    48.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  277254091.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.22517      0.11697     -0.11400
         ang. mom. [amu A/ps]  :  12342.36301-106054.29161 -30224.68720
         kin. ener. [Kcal/mol] :      2.48739
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1608.068        E(kin)=828.540       temperature=1033.309   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1977.365        E(kin)=862.084       temperature=1075.143   |
 | Etotal =1115.281   grad(E)=61.871     E(BOND)=239.254    E(ANGL)=366.045    |
 | E(IMPR)=54.084     E(VDW )=11.992     E(CDIH)=148.579    E(NOE )=295.326    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1814.889        E(kin)=843.639       temperature=1052.140   |
 | Etotal =971.250    grad(E)=56.710     E(BOND)=194.006    E(ANGL)=334.612    |
 | E(IMPR)=87.945     E(VDW )=15.760     E(CDIH)=98.149     E(NOE )=240.778    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1858.807        E(kin)=795.000       temperature=991.480    |
 | Etotal =1063.807   grad(E)=58.356     E(BOND)=214.316    E(ANGL)=448.514    |
 | E(IMPR)=89.386     E(VDW )=18.768     E(CDIH)=96.847     E(NOE )=195.976    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1764.628        E(kin)=828.270       temperature=1032.973   |
 | Etotal =936.358    grad(E)=58.666     E(BOND)=216.507    E(ANGL)=340.318    |
 | E(IMPR)=85.001     E(VDW )=18.692     E(CDIH)=79.335     E(NOE )=196.506    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1746.156        E(kin)=789.023       temperature=984.026    |
 | Etotal =957.132    grad(E)=57.489     E(BOND)=197.306    E(ANGL)=384.228    |
 | E(IMPR)=81.187     E(VDW )=18.766     E(CDIH)=93.397     E(NOE )=182.248    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1693.681        E(kin)=817.036       temperature=1018.962   |
 | Etotal =876.645    grad(E)=52.100     E(BOND)=199.201    E(ANGL)=339.320    |
 | E(IMPR)=91.909     E(VDW )=19.236     E(CDIH)=97.204     E(NOE )=129.776    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1680.117        E(kin)=814.027       temperature=1015.210   |
 | Etotal =866.090    grad(E)=55.071     E(BOND)=196.869    E(ANGL)=336.030    |
 | E(IMPR)=96.708     E(VDW )=19.324     E(CDIH)=111.960    E(NOE )=105.198    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1686.411        E(kin)=800.346       temperature=998.147    |
 | Etotal =886.066    grad(E)=55.879     E(BOND)=197.868    E(ANGL)=344.811    |
 | E(IMPR)=100.242    E(VDW )=20.877     E(CDIH)=110.150    E(NOE )=112.117    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1583.638        E(kin)=810.071       temperature=1010.276   |
 | Etotal =773.567    grad(E)=54.838     E(BOND)=197.627    E(ANGL)=293.220    |
 | E(IMPR)=108.375    E(VDW )=22.353     E(CDIH)=46.745     E(NOE )=105.247    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1541.191        E(kin)=786.245       temperature=980.562    |
 | Etotal =754.946    grad(E)=52.846     E(BOND)=199.569    E(ANGL)=315.557    |
 | E(IMPR)=76.885     E(VDW )=21.287     E(CDIH)=72.669     E(NOE )=68.980     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1610.369        E(kin)=769.749       temperature=959.988    |
 | Etotal =840.620    grad(E)=56.804     E(BOND)=185.982    E(ANGL)=372.697    |
 | E(IMPR)=92.130     E(VDW )=19.343     E(CDIH)=77.619     E(NOE )=92.849     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1559.080        E(kin)=866.912       temperature=1081.165   |
 | Etotal =692.168    grad(E)=55.190     E(BOND)=192.064    E(ANGL)=319.886    |
 | E(IMPR)=76.609     E(VDW )=19.814     E(CDIH)=44.157     E(NOE )=39.638     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1514.115        E(kin)=782.811       temperature=976.278    |
 | Etotal =731.304    grad(E)=54.449     E(BOND)=182.300    E(ANGL)=363.141    |
 | E(IMPR)=92.613     E(VDW )=19.641     E(CDIH)=43.217     E(NOE )=30.392     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1522.167        E(kin)=803.351       temperature=1001.895   |
 | Etotal =718.816    grad(E)=50.975     E(BOND)=165.476    E(ANGL)=378.982    |
 | E(IMPR)=69.137     E(VDW )=22.973     E(CDIH)=61.217     E(NOE )=21.030     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1549.270        E(kin)=784.134       temperature=977.928    |
 | Etotal =765.136    grad(E)=55.679     E(BOND)=199.120    E(ANGL)=365.073    |
 | E(IMPR)=63.058     E(VDW )=25.117     E(CDIH)=76.919     E(NOE )=35.849     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1574.539        E(kin)=824.355       temperature=1028.090   |
 | Etotal =750.184    grad(E)=56.197     E(BOND)=186.118    E(ANGL)=351.176    |
 | E(IMPR)=84.335     E(VDW )=24.129     E(CDIH)=59.481     E(NOE )=44.945     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1570.482        E(kin)=837.000       temperature=1043.861   |
 | Etotal =733.482    grad(E)=55.445     E(BOND)=195.222    E(ANGL)=374.233    |
 | E(IMPR)=71.683     E(VDW )=20.588     E(CDIH)=47.887     E(NOE )=23.870     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1568.355        E(kin)=789.157       temperature=984.193    |
 | Etotal =779.198    grad(E)=54.519     E(BOND)=184.277    E(ANGL)=377.058    |
 | E(IMPR)=83.891     E(VDW )=24.546     E(CDIH)=51.280     E(NOE )=58.146     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1613.148        E(kin)=838.576       temperature=1045.826   |
 | Etotal =774.572    grad(E)=54.400     E(BOND)=195.825    E(ANGL)=347.683    |
 | E(IMPR)=79.532     E(VDW )=27.495     E(CDIH)=84.038     E(NOE )=39.998     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1582.948        E(kin)=796.768       temperature=993.685    |
 | Etotal =786.181    grad(E)=57.038     E(BOND)=215.499    E(ANGL)=367.309    |
 | E(IMPR)=76.239     E(VDW )=29.530     E(CDIH)=59.078     E(NOE )=38.525     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1595.585        E(kin)=795.410       temperature=991.991    |
 | Etotal =800.175    grad(E)=55.702     E(BOND)=178.956    E(ANGL)=442.148    |
 | E(IMPR)=59.151     E(VDW )=26.701     E(CDIH)=45.796     E(NOE )=47.423     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1525.345        E(kin)=785.021       temperature=979.035    |
 | Etotal =740.324    grad(E)=54.436     E(BOND)=188.800    E(ANGL)=365.024    |
 | E(IMPR)=93.435     E(VDW )=25.037     E(CDIH)=44.595     E(NOE )=23.434     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1572.746        E(kin)=783.458       temperature=977.086    |
 | Etotal =789.288    grad(E)=55.085     E(BOND)=218.772    E(ANGL)=367.775    |
 | E(IMPR)=97.327     E(VDW )=24.535     E(CDIH)=55.131     E(NOE )=25.747     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1558.115        E(kin)=809.061       temperature=1009.016   |
 | Etotal =749.054    grad(E)=54.158     E(BOND)=203.625    E(ANGL)=362.735    |
 | E(IMPR)=104.417    E(VDW )=22.631     E(CDIH)=35.113     E(NOE )=20.533     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1538.934        E(kin)=862.615       temperature=1075.805   |
 | Etotal =676.319    grad(E)=53.765     E(BOND)=188.994    E(ANGL)=327.567    |
 | E(IMPR)=77.475     E(VDW )=24.582     E(CDIH)=35.975     E(NOE )=21.726     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1542.720        E(kin)=813.841       temperature=1014.978   |
 | Etotal =728.879    grad(E)=58.033     E(BOND)=214.121    E(ANGL)=352.209    |
 | E(IMPR)=72.033     E(VDW )=24.484     E(CDIH)=39.981     E(NOE )=26.051     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1557.644        E(kin)=803.463       temperature=1002.035   |
 | Etotal =754.181    grad(E)=58.986     E(BOND)=214.806    E(ANGL)=338.157    |
 | E(IMPR)=109.548    E(VDW )=20.644     E(CDIH)=42.077     E(NOE )=28.949     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1557.163        E(kin)=787.025       temperature=981.534    |
 | Etotal =770.138    grad(E)=58.428     E(BOND)=203.985    E(ANGL)=390.069    |
 | E(IMPR)=76.191     E(VDW )=21.222     E(CDIH)=43.523     E(NOE )=35.147     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1616.841        E(kin)=806.007       temperature=1005.207   |
 | Etotal =810.835    grad(E)=57.937     E(BOND)=213.630    E(ANGL)=406.388    |
 | E(IMPR)=87.221     E(VDW )=24.842     E(CDIH)=52.206     E(NOE )=26.546     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1563.847        E(kin)=783.578       temperature=977.236    |
 | Etotal =780.268    grad(E)=57.206     E(BOND)=224.277    E(ANGL)=368.871    |
 | E(IMPR)=79.679     E(VDW )=27.764     E(CDIH)=40.319     E(NOE )=39.358     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1679.942        E(kin)=840.099       temperature=1047.725   |
 | Etotal =839.843    grad(E)=56.431     E(BOND)=201.672    E(ANGL)=407.914    |
 | E(IMPR)=104.057    E(VDW )=31.771     E(CDIH)=43.625     E(NOE )=50.804     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1622.933        E(kin)=800.495       temperature=998.333    |
 | Etotal =822.439    grad(E)=59.546     E(BOND)=230.745    E(ANGL)=398.222    |
 | E(IMPR)=72.884     E(VDW )=32.215     E(CDIH)=48.332     E(NOE )=40.040     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1619.602        E(kin)=802.226       temperature=1000.492   |
 | Etotal =817.376    grad(E)=57.619     E(BOND)=221.634    E(ANGL)=389.580    |
 | E(IMPR)=88.757     E(VDW )=30.824     E(CDIH)=65.417     E(NOE )=21.165     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1570.485        E(kin)=804.950       temperature=1003.889   |
 | Etotal =765.535    grad(E)=58.015     E(BOND)=224.848    E(ANGL)=362.738    |
 | E(IMPR)=72.983     E(VDW )=30.547     E(CDIH)=46.516     E(NOE )=27.903     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1633.821        E(kin)=834.691       temperature=1040.980   |
 | Etotal =799.131    grad(E)=56.002     E(BOND)=206.012    E(ANGL)=392.850    |
 | E(IMPR)=101.200    E(VDW )=30.366     E(CDIH)=25.265     E(NOE )=43.437     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1584.175        E(kin)=768.639       temperature=958.604    |
 | Etotal =815.536    grad(E)=59.716     E(BOND)=235.213    E(ANGL)=385.376    |
 | E(IMPR)=95.688     E(VDW )=32.668     E(CDIH)=21.102     E(NOE )=45.488     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1646.057        E(kin)=821.368       temperature=1024.365   |
 | Etotal =824.689    grad(E)=60.050     E(BOND)=237.277    E(ANGL)=385.905    |
 | E(IMPR)=80.195     E(VDW )=37.633     E(CDIH)=33.566     E(NOE )=50.113     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1611.379        E(kin)=825.374       temperature=1029.361   |
 | Etotal =786.005    grad(E)=59.067     E(BOND)=227.412    E(ANGL)=380.579    |
 | E(IMPR)=69.700     E(VDW )=41.016     E(CDIH)=36.236     E(NOE )=31.064     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1632.725        E(kin)=806.733       temperature=1006.113   |
 | Etotal =825.992    grad(E)=56.986     E(BOND)=197.211    E(ANGL)=439.447    |
 | E(IMPR)=95.677     E(VDW )=44.070     E(CDIH)=27.502     E(NOE )=22.085     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1627.359        E(kin)=779.367       temperature=971.983    |
 | Etotal =847.993    grad(E)=59.781     E(BOND)=223.853    E(ANGL)=436.727    |
 | E(IMPR)=85.327     E(VDW )=43.707     E(CDIH)=30.607     E(NOE )=27.771     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1594.973        E(kin)=772.598       temperature=963.541    |
 | Etotal =822.375    grad(E)=60.751     E(BOND)=228.747    E(ANGL)=424.042    |
 | E(IMPR)=73.836     E(VDW )=42.598     E(CDIH)=31.027     E(NOE )=22.125     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1595.795        E(kin)=801.547       temperature=999.645    |
 | Etotal =794.248    grad(E)=58.563     E(BOND)=218.079    E(ANGL)=403.060    |
 | E(IMPR)=75.452     E(VDW )=45.935     E(CDIH)=27.361     E(NOE )=24.361     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1601.198        E(kin)=805.083       temperature=1004.055   |
 | Etotal =796.115    grad(E)=58.691     E(BOND)=221.263    E(ANGL)=406.881    |
 | E(IMPR)=75.796     E(VDW )=42.697     E(CDIH)=23.894     E(NOE )=25.584     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1610.628        E(kin)=776.139       temperature=967.958    |
 | Etotal =834.488    grad(E)=61.940     E(BOND)=243.355    E(ANGL)=400.557    |
 | E(IMPR)=90.575     E(VDW )=44.620     E(CDIH)=27.258     E(NOE )=28.123     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1643.486        E(kin)=808.034       temperature=1007.735   |
 | Etotal =835.453    grad(E)=59.344     E(BOND)=246.102    E(ANGL)=386.367    |
 | E(IMPR)=92.641     E(VDW )=43.494     E(CDIH)=28.569     E(NOE )=38.280     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1623.719        E(kin)=794.713       temperature=991.122    |
 | Etotal =829.006    grad(E)=59.978     E(BOND)=228.626    E(ANGL)=433.614    |
 | E(IMPR)=64.483     E(VDW )=40.940     E(CDIH)=25.464     E(NOE )=35.881     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1589.583        E(kin)=824.517       temperature=1028.291   |
 | Etotal =765.066    grad(E)=59.928     E(BOND)=252.539    E(ANGL)=344.877    |
 | E(IMPR)=72.934     E(VDW )=43.054     E(CDIH)=25.610     E(NOE )=26.053     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1604.393        E(kin)=828.779       temperature=1033.607   |
 | Etotal =775.615    grad(E)=59.324     E(BOND)=226.005    E(ANGL)=370.347    |
 | E(IMPR)=65.329     E(VDW )=45.007     E(CDIH)=43.731     E(NOE )=25.197     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1641.884        E(kin)=784.969       temperature=978.970    |
 | Etotal =856.915    grad(E)=64.264     E(BOND)=273.344    E(ANGL)=381.827    |
 | E(IMPR)=94.068     E(VDW )=39.112     E(CDIH)=42.632     E(NOE )=25.931     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1634.820        E(kin)=826.619       temperature=1030.913   |
 | Etotal =808.201    grad(E)=62.319     E(BOND)=238.641    E(ANGL)=374.212    |
 | E(IMPR)=103.719    E(VDW )=37.097     E(CDIH)=41.635     E(NOE )=12.898     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1618.888        E(kin)=833.503       temperature=1039.499   |
 | Etotal =785.384    grad(E)=61.878     E(BOND)=206.011    E(ANGL)=433.251    |
 | E(IMPR)=70.830     E(VDW )=30.422     E(CDIH)=34.920     E(NOE )=9.950      |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1600.997        E(kin)=787.800       temperature=982.501    |
 | Etotal =813.197    grad(E)=62.906     E(BOND)=229.799    E(ANGL)=416.740    |
 | E(IMPR)=79.757     E(VDW )=25.690     E(CDIH)=30.382     E(NOE )=30.830     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1595.617        E(kin)=824.182       temperature=1027.875   |
 | Etotal =771.435    grad(E)=58.545     E(BOND)=223.335    E(ANGL)=408.062    |
 | E(IMPR)=69.875     E(VDW )=23.583     E(CDIH)=28.875     E(NOE )=17.704     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1564.570        E(kin)=772.417       temperature=963.316    |
 | Etotal =792.153    grad(E)=63.243     E(BOND)=235.335    E(ANGL)=419.642    |
 | E(IMPR)=65.944     E(VDW )=17.662     E(CDIH)=27.783     E(NOE )=25.787     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1552.459        E(kin)=778.581       temperature=971.003    |
 | Etotal =773.878    grad(E)=62.180     E(BOND)=251.824    E(ANGL)=385.947    |
 | E(IMPR)=72.010     E(VDW )=17.802     E(CDIH)=25.567     E(NOE )=20.728     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1555.669        E(kin)=781.457       temperature=974.590    |
 | Etotal =774.212    grad(E)=62.112     E(BOND)=256.090    E(ANGL)=383.343    |
 | E(IMPR)=82.832     E(VDW )=17.025     E(CDIH)=22.824     E(NOE )=12.098     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1603.839        E(kin)=808.692       temperature=1008.556   |
 | Etotal =795.147    grad(E)=61.586     E(BOND)=233.575    E(ANGL)=415.026    |
 | E(IMPR)=85.967     E(VDW )=17.342     E(CDIH)=27.733     E(NOE )=15.504     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1585.694        E(kin)=795.029       temperature=991.516    |
 | Etotal =790.665    grad(E)=62.925     E(BOND)=226.494    E(ANGL)=411.460    |
 | E(IMPR)=82.588     E(VDW )=19.414     E(CDIH)=29.795     E(NOE )=20.914     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1624.923        E(kin)=771.535       temperature=962.216    |
 | Etotal =853.388    grad(E)=65.102     E(BOND)=252.222    E(ANGL)=433.618    |
 | E(IMPR)=87.661     E(VDW )=24.391     E(CDIH)=34.017     E(NOE )=21.478     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1602.602        E(kin)=814.829       temperature=1016.210   |
 | Etotal =787.773    grad(E)=60.935     E(BOND)=242.598    E(ANGL)=379.557    |
 | E(IMPR)=86.143     E(VDW )=25.883     E(CDIH)=32.152     E(NOE )=21.441     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1592.863        E(kin)=814.079       temperature=1015.274   |
 | Etotal =778.784    grad(E)=62.739     E(BOND)=252.981    E(ANGL)=375.197    |
 | E(IMPR)=70.743     E(VDW )=30.823     E(CDIH)=25.924     E(NOE )=23.116     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1579.966        E(kin)=793.024       temperature=989.016    |
 | Etotal =786.941    grad(E)=63.388     E(BOND)=249.714    E(ANGL)=351.850    |
 | E(IMPR)=96.779     E(VDW )=37.138     E(CDIH)=24.667     E(NOE )=26.793     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1602.968        E(kin)=797.124       temperature=994.129    |
 | Etotal =805.844    grad(E)=64.309     E(BOND)=253.548    E(ANGL)=383.225    |
 | E(IMPR)=77.183     E(VDW )=38.927     E(CDIH)=32.482     E(NOE )=20.479     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1616.288        E(kin)=783.597       temperature=977.258    |
 | Etotal =832.691    grad(E)=64.499     E(BOND)=239.982    E(ANGL)=399.902    |
 | E(IMPR)=100.656    E(VDW )=38.421     E(CDIH)=33.044     E(NOE )=20.687     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1620.157        E(kin)=807.869       temperature=1007.530   |
 | Etotal =812.287    grad(E)=65.316     E(BOND)=240.713    E(ANGL)=404.517    |
 | E(IMPR)=79.628     E(VDW )=33.410     E(CDIH)=29.790     E(NOE )=24.229     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1637.477        E(kin)=799.878       temperature=997.563    |
 | Etotal =837.599    grad(E)=65.857     E(BOND)=266.502    E(ANGL)=401.745    |
 | E(IMPR)=79.859     E(VDW )=30.693     E(CDIH)=28.303     E(NOE )=30.497     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1615.492        E(kin)=823.405       temperature=1026.905   |
 | Etotal =792.088    grad(E)=62.390     E(BOND)=243.793    E(ANGL)=370.542    |
 | E(IMPR)=88.131     E(VDW )=30.827     E(CDIH)=40.282     E(NOE )=18.512     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1627.401        E(kin)=766.448       temperature=955.871    |
 | Etotal =860.953    grad(E)=65.035     E(BOND)=294.400    E(ANGL)=389.577    |
 | E(IMPR)=73.772     E(VDW )=29.824     E(CDIH)=37.702     E(NOE )=35.679     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1640.856        E(kin)=805.037       temperature=1003.998   |
 | Etotal =835.819    grad(E)=61.870     E(BOND)=248.396    E(ANGL)=425.237    |
 | E(IMPR)=76.453     E(VDW )=24.948     E(CDIH)=36.421     E(NOE )=24.364     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1623.397        E(kin)=865.756       temperature=1079.723   |
 | Etotal =757.642    grad(E)=60.306     E(BOND)=216.250    E(ANGL)=377.640    |
 | E(IMPR)=74.708     E(VDW )=24.448     E(CDIH)=38.113     E(NOE )=26.482     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1631.698        E(kin)=810.671       temperature=1011.024   |
 | Etotal =821.028    grad(E)=62.222     E(BOND)=240.742    E(ANGL)=401.443    |
 | E(IMPR)=100.125    E(VDW )=25.010     E(CDIH)=28.115     E(NOE )=25.592     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1573.838        E(kin)=788.919       temperature=983.896    |
 | Etotal =784.919    grad(E)=62.533     E(BOND)=222.122    E(ANGL)=415.582    |
 | E(IMPR)=81.484     E(VDW )=24.343     E(CDIH)=26.811     E(NOE )=14.577     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1624.484        E(kin)=829.810       temperature=1034.894   |
 | Etotal =794.673    grad(E)=63.489     E(BOND)=250.925    E(ANGL)=404.480    |
 | E(IMPR)=73.680     E(VDW )=21.792     E(CDIH)=28.351     E(NOE )=15.447     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1610.699        E(kin)=767.347       temperature=956.993    |
 | Etotal =843.352    grad(E)=66.055     E(BOND)=258.680    E(ANGL)=430.619    |
 | E(IMPR)=86.830     E(VDW )=21.321     E(CDIH)=24.482     E(NOE )=21.419     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1602.732        E(kin)=816.410       temperature=1018.182   |
 | Etotal =786.321    grad(E)=63.693     E(BOND)=251.559    E(ANGL)=402.713    |
 | E(IMPR)=71.276     E(VDW )=16.005     E(CDIH)=29.297     E(NOE )=15.471     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1608.128        E(kin)=759.256       temperature=946.902    |
 | Etotal =848.872    grad(E)=67.687     E(BOND)=265.321    E(ANGL)=422.999    |
 | E(IMPR)=79.149     E(VDW )=14.809     E(CDIH)=37.681     E(NOE )=28.913     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1626.791        E(kin)=782.871       temperature=976.353    |
 | Etotal =843.920    grad(E)=63.515     E(BOND)=246.965    E(ANGL)=429.746    |
 | E(IMPR)=73.719     E(VDW )=16.218     E(CDIH)=41.363     E(NOE )=35.908     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1616.480        E(kin)=829.112       temperature=1034.022   |
 | Etotal =787.368    grad(E)=62.432     E(BOND)=234.364    E(ANGL)=396.514    |
 | E(IMPR)=84.981     E(VDW )=17.999     E(CDIH)=34.853     E(NOE )=18.657     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1614.285        E(kin)=782.306       temperature=975.648    |
 | Etotal =831.980    grad(E)=66.108     E(BOND)=258.538    E(ANGL)=405.340    |
 | E(IMPR)=96.682     E(VDW )=18.762     E(CDIH)=30.289     E(NOE )=22.368     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1580.827        E(kin)=806.437       temperature=1005.744   |
 | Etotal =774.390    grad(E)=62.994     E(BOND)=254.498    E(ANGL)=358.117    |
 | E(IMPR)=73.762     E(VDW )=18.615     E(CDIH)=38.166     E(NOE )=31.233     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1624.193        E(kin)=777.950       temperature=970.216    |
 | Etotal =846.243    grad(E)=65.643     E(BOND)=261.505    E(ANGL)=420.007    |
 | E(IMPR)=74.428     E(VDW )=17.878     E(CDIH)=41.532     E(NOE )=30.893     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1626.036        E(kin)=833.765       temperature=1039.826   |
 | Etotal =792.271    grad(E)=65.475     E(BOND)=274.511    E(ANGL)=367.938    |
 | E(IMPR)=80.282     E(VDW )=16.370     E(CDIH)=26.986     E(NOE )=26.183     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1607.431        E(kin)=777.261       temperature=969.357    |
 | Etotal =830.171    grad(E)=70.171     E(BOND)=295.930    E(ANGL)=389.720    |
 | E(IMPR)=60.139     E(VDW )=14.916     E(CDIH)=28.469     E(NOE )=40.997     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1618.739        E(kin)=815.902       temperature=1017.548   |
 | Etotal =802.837    grad(E)=62.861     E(BOND)=233.474    E(ANGL)=412.902    |
 | E(IMPR)=79.865     E(VDW )=15.623     E(CDIH)=38.025     E(NOE )=22.948     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1626.138        E(kin)=822.890       temperature=1026.263   |
 | Etotal =803.248    grad(E)=67.112     E(BOND)=303.174    E(ANGL)=364.822    |
 | E(IMPR)=63.380     E(VDW )=15.271     E(CDIH)=35.659     E(NOE )=20.943     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1638.615        E(kin)=805.328       temperature=1004.361   |
 | Etotal =833.287    grad(E)=67.355     E(BOND)=263.905    E(ANGL)=421.332    |
 | E(IMPR)=72.831     E(VDW )=15.204     E(CDIH)=43.342     E(NOE )=16.673     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1634.340        E(kin)=816.443       temperature=1018.223   |
 | Etotal =817.897    grad(E)=66.439     E(BOND)=267.574    E(ANGL)=345.658    |
 | E(IMPR)=91.986     E(VDW )=17.755     E(CDIH)=57.300     E(NOE )=37.624     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1647.583        E(kin)=843.364       temperature=1051.797   |
 | Etotal =804.219    grad(E)=66.810     E(BOND)=268.261    E(ANGL)=351.036    |
 | E(IMPR)=86.842     E(VDW )=21.813     E(CDIH)=39.891     E(NOE )=36.376     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1640.811        E(kin)=790.277       temperature=985.590    |
 | Etotal =850.534    grad(E)=68.442     E(BOND)=285.939    E(ANGL)=406.149    |
 | E(IMPR)=76.391     E(VDW )=25.429     E(CDIH)=32.171     E(NOE )=24.455     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1619.732        E(kin)=761.173       temperature=949.292    |
 | Etotal =858.559    grad(E)=67.145     E(BOND)=268.474    E(ANGL)=401.032    |
 | E(IMPR)=99.235     E(VDW )=26.936     E(CDIH)=22.530     E(NOE )=40.353     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1621.656        E(kin)=795.533       temperature=992.145    |
 | Etotal =826.122    grad(E)=66.104     E(BOND)=271.553    E(ANGL)=383.802    |
 | E(IMPR)=89.735     E(VDW )=28.412     E(CDIH)=22.272     E(NOE )=30.348     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1626.729        E(kin)=812.833       temperature=1013.721   |
 | Etotal =813.896    grad(E)=63.401     E(BOND)=262.411    E(ANGL)=386.759    |
 | E(IMPR)=79.251     E(VDW )=28.583     E(CDIH)=26.075     E(NOE )=30.816     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1652.888        E(kin)=824.994       temperature=1028.887   |
 | Etotal =827.894    grad(E)=64.341     E(BOND)=232.667    E(ANGL)=402.744    |
 | E(IMPR)=92.463     E(VDW )=28.397     E(CDIH)=31.364     E(NOE )=40.260     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1637.258        E(kin)=798.304       temperature=995.601    |
 | Etotal =838.954    grad(E)=69.570     E(BOND)=298.830    E(ANGL)=386.113    |
 | E(IMPR)=70.487     E(VDW )=28.490     E(CDIH)=25.244     E(NOE )=29.790     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1627.464        E(kin)=788.339       temperature=983.172    |
 | Etotal =839.126    grad(E)=67.183     E(BOND)=286.379    E(ANGL)=403.287    |
 | E(IMPR)=70.654     E(VDW )=26.701     E(CDIH)=25.368     E(NOE )=26.737     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1617.886        E(kin)=779.608       temperature=972.284    |
 | Etotal =838.278    grad(E)=64.168     E(BOND)=249.946    E(ANGL)=418.386    |
 | E(IMPR)=82.484     E(VDW )=26.202     E(CDIH)=32.031     E(NOE )=29.229     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1642.505        E(kin)=839.771       temperature=1047.315   |
 | Etotal =802.734    grad(E)=63.075     E(BOND)=246.227    E(ANGL)=367.962    |
 | E(IMPR)=88.877     E(VDW )=25.868     E(CDIH)=37.001     E(NOE )=36.798     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1632.833        E(kin)=809.830       temperature=1009.975   |
 | Etotal =823.004    grad(E)=67.350     E(BOND)=291.782    E(ANGL)=355.766    |
 | E(IMPR)=79.411     E(VDW )=25.554     E(CDIH)=27.003     E(NOE )=43.488     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1647.037        E(kin)=761.964       temperature=950.279    |
 | Etotal =885.073    grad(E)=66.455     E(BOND)=261.799    E(ANGL)=453.579    |
 | E(IMPR)=69.055     E(VDW )=27.006     E(CDIH)=30.880     E(NOE )=42.754     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1626.094        E(kin)=823.064       temperature=1026.479   |
 | Etotal =803.031    grad(E)=65.641     E(BOND)=246.879    E(ANGL)=398.834    |
 | E(IMPR)=82.258     E(VDW )=25.831     E(CDIH)=19.311     E(NOE )=29.919     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1622.454        E(kin)=790.033       temperature=985.285    |
 | Etotal =832.421    grad(E)=67.847     E(BOND)=294.803    E(ANGL)=415.276    |
 | E(IMPR)=62.049     E(VDW )=22.674     E(CDIH)=25.950     E(NOE )=11.668     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1594.926        E(kin)=768.397       temperature=958.302    |
 | Etotal =826.529    grad(E)=68.932     E(BOND)=296.694    E(ANGL)=404.325    |
 | E(IMPR)=65.608     E(VDW )=22.376     E(CDIH)=22.664     E(NOE )=14.861     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1613.299        E(kin)=839.969       temperature=1047.563   |
 | Etotal =773.330    grad(E)=64.551     E(BOND)=270.121    E(ANGL)=358.263    |
 | E(IMPR)=70.382     E(VDW )=22.318     E(CDIH)=23.089     E(NOE )=29.156     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1610.527        E(kin)=791.445       temperature=987.046    |
 | Etotal =819.082    grad(E)=65.619     E(BOND)=282.745    E(ANGL)=401.239    |
 | E(IMPR)=69.889     E(VDW )=20.892     E(CDIH)=20.455     E(NOE )=23.861     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1588.182        E(kin)=813.195       temperature=1014.172   |
 | Etotal =774.987    grad(E)=64.306     E(BOND)=247.620    E(ANGL)=403.214    |
 | E(IMPR)=58.263     E(VDW )=21.627     E(CDIH)=20.712     E(NOE )=23.552     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1576.245        E(kin)=749.991       temperature=935.347    |
 | Etotal =826.255    grad(E)=67.076     E(BOND)=275.103    E(ANGL)=403.714    |
 | E(IMPR)=93.081     E(VDW )=21.327     E(CDIH)=18.807     E(NOE )=14.223     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1595.592        E(kin)=809.594       temperature=1009.681   |
 | Etotal =785.998    grad(E)=63.659     E(BOND)=255.858    E(ANGL)=396.721    |
 | E(IMPR)=74.509     E(VDW )=20.869     E(CDIH)=20.475     E(NOE )=17.566     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1583.248        E(kin)=793.627       temperature=989.767    |
 | Etotal =789.621    grad(E)=66.697     E(BOND)=269.893    E(ANGL)=383.386    |
 | E(IMPR)=70.869     E(VDW )=18.700     E(CDIH)=17.189     E(NOE )=29.584     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1561.312        E(kin)=811.377       temperature=1011.905   |
 | Etotal =749.935    grad(E)=63.412     E(BOND)=246.646    E(ANGL)=371.749    |
 | E(IMPR)=74.528     E(VDW )=16.175     E(CDIH)=16.386     E(NOE )=24.451     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1555.737        E(kin)=860.667       temperature=1073.376   |
 | Etotal =695.070    grad(E)=60.967     E(BOND)=244.758    E(ANGL)=348.694    |
 | E(IMPR)=56.425     E(VDW )=13.179     E(CDIH)=15.377     E(NOE )=16.638     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1583.230        E(kin)=807.895       temperature=1007.563   |
 | Etotal =775.335    grad(E)=64.038     E(BOND)=280.401    E(ANGL)=364.683    |
 | E(IMPR)=72.932     E(VDW )=12.735     E(CDIH)=24.079     E(NOE )=20.505     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1590.231        E(kin)=839.261       temperature=1046.680   |
 | Etotal =750.970    grad(E)=65.546     E(BOND)=272.375    E(ANGL)=357.183    |
 | E(IMPR)=69.494     E(VDW )=11.798     E(CDIH)=17.482     E(NOE )=22.639     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1580.360        E(kin)=755.074       temperature=941.686    |
 | Etotal =825.286    grad(E)=69.915     E(BOND)=306.689    E(ANGL)=384.152    |
 | E(IMPR)=78.873     E(VDW )=13.467     E(CDIH)=20.817     E(NOE )=21.288     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1596.465        E(kin)=824.842       temperature=1028.697   |
 | Etotal =771.623    grad(E)=63.322     E(BOND)=250.469    E(ANGL)=376.902    |
 | E(IMPR)=85.840     E(VDW )=16.798     E(CDIH)=24.640     E(NOE )=16.973     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1597.248        E(kin)=790.752       temperature=986.182    |
 | Etotal =806.497    grad(E)=66.869     E(BOND)=275.048    E(ANGL)=402.240    |
 | E(IMPR)=81.168     E(VDW )=16.979     E(CDIH)=20.339     E(NOE )=10.723     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1601.350        E(kin)=767.404       temperature=957.064    |
 | Etotal =833.945    grad(E)=69.442     E(BOND)=284.691    E(ANGL)=387.315    |
 | E(IMPR)=100.118    E(VDW )=17.436     E(CDIH)=22.084     E(NOE )=22.301     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1602.644        E(kin)=772.706       temperature=963.676    |
 | Etotal =829.939    grad(E)=67.071     E(BOND)=257.369    E(ANGL)=425.570    |
 | E(IMPR)=79.256     E(VDW )=18.583     E(CDIH)=23.670     E(NOE )=25.491     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1594.548        E(kin)=748.474       temperature=933.455    |
 | Etotal =846.074    grad(E)=66.228     E(BOND)=278.254    E(ANGL)=404.096    |
 | E(IMPR)=95.578     E(VDW )=18.110     E(CDIH)=25.039     E(NOE )=24.998     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1629.686        E(kin)=740.676       temperature=923.730    |
 | Etotal =889.011    grad(E)=68.682     E(BOND)=270.480    E(ANGL)=445.836    |
 | E(IMPR)=112.785    E(VDW )=19.770     E(CDIH)=20.901     E(NOE )=19.239     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1631.702        E(kin)=819.284       temperature=1021.765   |
 | Etotal =812.418    grad(E)=66.841     E(BOND)=260.215    E(ANGL)=386.590    |
 | E(IMPR)=104.245    E(VDW )=19.202     E(CDIH)=25.173     E(NOE )=16.993     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1618.983        E(kin)=797.432       temperature=994.513    |
 | Etotal =821.552    grad(E)=63.924     E(BOND)=277.331    E(ANGL)=403.425    |
 | E(IMPR)=75.259     E(VDW )=17.814     E(CDIH)=21.521     E(NOE )=26.202     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1624.632        E(kin)=798.268       temperature=995.555    |
 | Etotal =826.364    grad(E)=64.444     E(BOND)=258.847    E(ANGL)=422.588    |
 | E(IMPR)=74.353     E(VDW )=18.566     E(CDIH)=25.168     E(NOE )=26.842     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1640.905        E(kin)=809.346       temperature=1009.371   |
 | Etotal =831.559    grad(E)=64.698     E(BOND)=265.984    E(ANGL)=414.607    |
 | E(IMPR)=91.813     E(VDW )=21.690     E(CDIH)=21.402     E(NOE )=16.064     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1598.487        E(kin)=839.230       temperature=1046.641   |
 | Etotal =759.257    grad(E)=65.267     E(BOND)=249.046    E(ANGL)=375.317    |
 | E(IMPR)=83.268     E(VDW )=20.062     E(CDIH)=13.082     E(NOE )=18.483     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1577.108        E(kin)=800.387       temperature=998.198    |
 | Etotal =776.722    grad(E)=66.360     E(BOND)=277.970    E(ANGL)=381.425    |
 | E(IMPR)=60.038     E(VDW )=18.422     E(CDIH)=12.225     E(NOE )=26.642     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1617.393        E(kin)=804.309       temperature=1003.090   |
 | Etotal =813.084    grad(E)=67.271     E(BOND)=246.017    E(ANGL)=432.153    |
 | E(IMPR)=80.994     E(VDW )=16.995     E(CDIH)=14.059     E(NOE )=22.865     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1616.602        E(kin)=778.028       temperature=970.313    |
 | Etotal =838.574    grad(E)=68.139     E(BOND)=251.235    E(ANGL)=426.408    |
 | E(IMPR)=93.509     E(VDW )=16.445     E(CDIH)=27.368     E(NOE )=23.608     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1653.632        E(kin)=834.460       temperature=1040.693   |
 | Etotal =819.172    grad(E)=65.259     E(BOND)=258.105    E(ANGL)=377.896    |
 | E(IMPR)=102.068    E(VDW )=16.427     E(CDIH)=36.427     E(NOE )=28.249     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1631.336        E(kin)=836.242       temperature=1042.914   |
 | Etotal =795.095    grad(E)=65.383     E(BOND)=295.893    E(ANGL)=353.784    |
 | E(IMPR)=79.798     E(VDW )=16.258     E(CDIH)=27.870     E(NOE )=21.492     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1656.185        E(kin)=821.601       temperature=1024.655   |
 | Etotal =834.584    grad(E)=66.768     E(BOND)=296.390    E(ANGL)=390.993    |
 | E(IMPR)=88.666     E(VDW )=14.081     E(CDIH)=30.314     E(NOE )=14.140     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1633.548        E(kin)=784.759       temperature=978.708    |
 | Etotal =848.789    grad(E)=67.809     E(BOND)=276.764    E(ANGL)=423.338    |
 | E(IMPR)=92.831     E(VDW )=14.779     E(CDIH)=28.889     E(NOE )=12.188     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1619.060        E(kin)=828.301       temperature=1033.011   |
 | Etotal =790.759    grad(E)=67.541     E(BOND)=305.508    E(ANGL)=332.770    |
 | E(IMPR)=91.788     E(VDW )=13.727     E(CDIH)=29.475     E(NOE )=17.491     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1605.823        E(kin)=819.036       temperature=1021.456   |
 | Etotal =786.787    grad(E)=68.721     E(BOND)=307.239    E(ANGL)=360.911    |
 | E(IMPR)=72.808     E(VDW )=14.108     E(CDIH)=18.244     E(NOE )=13.477     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1601.758        E(kin)=774.293       temperature=965.655    |
 | Etotal =827.466    grad(E)=71.582     E(BOND)=312.247    E(ANGL)=402.754    |
 | E(IMPR)=70.806     E(VDW )=15.120     E(CDIH)=12.515     E(NOE )=14.024     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1614.486        E(kin)=834.903       temperature=1041.245   |
 | Etotal =779.583    grad(E)=65.388     E(BOND)=272.135    E(ANGL)=368.080    |
 | E(IMPR)=80.833     E(VDW )=15.796     E(CDIH)=19.012     E(NOE )=23.728     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1620.957        E(kin)=794.337       temperature=990.654    |
 | Etotal =826.620    grad(E)=66.081     E(BOND)=302.133    E(ANGL)=385.951    |
 | E(IMPR)=85.055     E(VDW )=16.093     E(CDIH)=20.145     E(NOE )=17.242     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1643.907        E(kin)=811.057       temperature=1011.505   |
 | Etotal =832.850    grad(E)=66.516     E(BOND)=292.150    E(ANGL)=386.983    |
 | E(IMPR)=96.986     E(VDW )=17.000     E(CDIH)=22.483     E(NOE )=17.248     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1655.766        E(kin)=793.894       temperature=990.100    |
 | Etotal =861.873    grad(E)=68.815     E(BOND)=292.770    E(ANGL)=422.901    |
 | E(IMPR)=85.357     E(VDW )=18.508     E(CDIH)=22.106     E(NOE )=20.232     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1627.601        E(kin)=855.010       temperature=1066.321   |
 | Etotal =772.592    grad(E)=65.533     E(BOND)=273.366    E(ANGL)=376.130    |
 | E(IMPR)=73.138     E(VDW )=17.095     E(CDIH)=18.214     E(NOE )=14.650     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1615.459        E(kin)=793.106       temperature=989.118    |
 | Etotal =822.353    grad(E)=64.951     E(BOND)=266.536    E(ANGL)=423.463    |
 | E(IMPR)=79.720     E(VDW )=16.461     E(CDIH)=16.841     E(NOE )=19.332     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1597.995        E(kin)=827.323       temperature=1031.791   |
 | Etotal =770.672    grad(E)=65.241     E(BOND)=290.255    E(ANGL)=355.357    |
 | E(IMPR)=70.157     E(VDW )=14.310     E(CDIH)=15.285     E(NOE )=25.308     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1609.604        E(kin)=763.073       temperature=951.663    |
 | Etotal =846.530    grad(E)=66.137     E(BOND)=263.913    E(ANGL)=452.648    |
 | E(IMPR)=72.895     E(VDW )=15.406     E(CDIH)=23.636     E(NOE )=18.032     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1605.445        E(kin)=819.518       temperature=1022.057   |
 | Etotal =785.927    grad(E)=64.068     E(BOND)=256.764    E(ANGL)=363.833    |
 | E(IMPR)=95.715     E(VDW )=16.288     E(CDIH)=25.797     E(NOE )=27.529     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1594.531        E(kin)=791.339       temperature=986.914    |
 | Etotal =803.193    grad(E)=67.548     E(BOND)=293.150    E(ANGL)=371.415    |
 | E(IMPR)=85.673     E(VDW )=16.323     E(CDIH)=18.840     E(NOE )=17.791     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1616.228        E(kin)=790.891       temperature=986.355    |
 | Etotal =825.337    grad(E)=65.343     E(BOND)=278.438    E(ANGL)=405.280    |
 | E(IMPR)=84.230     E(VDW )=18.426     E(CDIH)=21.880     E(NOE )=17.083     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1590.184        E(kin)=814.074       temperature=1015.267   |
 | Etotal =776.111    grad(E)=65.497     E(BOND)=284.546    E(ANGL)=349.071    |
 | E(IMPR)=88.475     E(VDW )=19.001     E(CDIH)=13.286     E(NOE )=21.732     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1592.661        E(kin)=802.965       temperature=1001.413   |
 | Etotal =789.696    grad(E)=67.200     E(BOND)=285.855    E(ANGL)=376.434    |
 | E(IMPR)=75.408     E(VDW )=18.791     E(CDIH)=14.257     E(NOE )=18.950     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1616.968        E(kin)=811.136       temperature=1011.605   |
 | Etotal =805.832    grad(E)=67.120     E(BOND)=270.980    E(ANGL)=399.718    |
 | E(IMPR)=72.424     E(VDW )=18.557     E(CDIH)=20.502     E(NOE )=23.650     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1639.695        E(kin)=807.653       temperature=1007.260   |
 | Etotal =832.043    grad(E)=65.831     E(BOND)=255.566    E(ANGL)=456.648    |
 | E(IMPR)=69.448     E(VDW )=19.133     E(CDIH)=18.810     E(NOE )=12.437     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1619.440        E(kin)=774.699       temperature=966.162    |
 | Etotal =844.741    grad(E)=68.393     E(BOND)=276.795    E(ANGL)=429.489    |
 | E(IMPR)=70.008     E(VDW )=18.151     E(CDIH)=25.954     E(NOE )=24.344     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1617.743        E(kin)=807.919       temperature=1007.592   |
 | Etotal =809.823    grad(E)=67.170     E(BOND)=279.352    E(ANGL)=371.160    |
 | E(IMPR)=84.756     E(VDW )=18.483     E(CDIH)=29.232     E(NOE )=26.841     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1616.920        E(kin)=828.316       temperature=1033.030   |
 | Etotal =788.604    grad(E)=65.147     E(BOND)=241.042    E(ANGL)=407.139    |
 | E(IMPR)=84.579     E(VDW )=17.801     E(CDIH)=22.410     E(NOE )=15.633     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1614.257        E(kin)=786.130       temperature=980.417    |
 | Etotal =828.128    grad(E)=70.330     E(BOND)=301.724    E(ANGL)=406.367    |
 | E(IMPR)=78.892     E(VDW )=18.847     E(CDIH)=14.688     E(NOE )=7.610      |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1602.532        E(kin)=808.475       temperature=1008.285   |
 | Etotal =794.057    grad(E)=66.119     E(BOND)=284.361    E(ANGL)=362.621    |
 | E(IMPR)=87.628     E(VDW )=17.712     E(CDIH)=18.254     E(NOE )=23.480     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1601.350        E(kin)=827.067       temperature=1031.473   |
 | Etotal =774.283    grad(E)=63.970     E(BOND)=267.699    E(ANGL)=383.824    |
 | E(IMPR)=80.521     E(VDW )=17.084     E(CDIH)=14.831     E(NOE )=10.323     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1599.602        E(kin)=830.510       temperature=1035.766   |
 | Etotal =769.092    grad(E)=65.855     E(BOND)=264.876    E(ANGL)=357.900    |
 | E(IMPR)=81.006     E(VDW )=16.319     E(CDIH)=13.892     E(NOE )=35.098     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1592.546        E(kin)=805.839       temperature=1004.998   |
 | Etotal =786.707    grad(E)=64.494     E(BOND)=253.828    E(ANGL)=384.300    |
 | E(IMPR)=89.159     E(VDW )=16.733     E(CDIH)=19.858     E(NOE )=22.829     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1602.611        E(kin)=817.427       temperature=1019.450   |
 | Etotal =785.184    grad(E)=64.742     E(BOND)=244.902    E(ANGL)=402.868    |
 | E(IMPR)=70.950     E(VDW )=18.438     E(CDIH)=28.634     E(NOE )=19.392     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1627.631        E(kin)=774.146       temperature=965.473    |
 | Etotal =853.485    grad(E)=67.382     E(BOND)=300.830    E(ANGL)=409.124    |
 | E(IMPR)=75.913     E(VDW )=19.065     E(CDIH)=25.956     E(NOE )=22.597     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1617.639        E(kin)=817.083       temperature=1019.021   |
 | Etotal =800.556    grad(E)=66.660     E(BOND)=305.861    E(ANGL)=357.992    |
 | E(IMPR)=85.245     E(VDW )=17.161     E(CDIH)=18.573     E(NOE )=15.724     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1602.022        E(kin)=790.276       temperature=985.589    |
 | Etotal =811.746    grad(E)=65.670     E(BOND)=265.150    E(ANGL)=401.733    |
 | E(IMPR)=81.879     E(VDW )=16.190     E(CDIH)=20.538     E(NOE )=26.256     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1575.891        E(kin)=840.502       temperature=1048.227   |
 | Etotal =735.390    grad(E)=65.504     E(BOND)=255.122    E(ANGL)=379.687    |
 | E(IMPR)=66.911     E(VDW )=15.537     E(CDIH)=9.254      E(NOE )=8.879      |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1581.211        E(kin)=821.803       temperature=1024.907   |
 | Etotal =759.408    grad(E)=63.492     E(BOND)=266.349    E(ANGL)=365.373    |
 | E(IMPR)=71.485     E(VDW )=17.467     E(CDIH)=20.130     E(NOE )=18.605     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1613.948        E(kin)=793.521       temperature=989.635    |
 | Etotal =820.428    grad(E)=67.571     E(BOND)=272.206    E(ANGL)=400.541    |
 | E(IMPR)=75.183     E(VDW )=19.190     E(CDIH)=30.047     E(NOE )=23.261     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1630.236        E(kin)=803.578       temperature=1002.178   |
 | Etotal =826.658    grad(E)=66.193     E(BOND)=277.527    E(ANGL)=393.480    |
 | E(IMPR)=84.705     E(VDW )=21.179     E(CDIH)=31.707     E(NOE )=18.060     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1625.116        E(kin)=756.953       temperature=944.030    |
 | Etotal =868.163    grad(E)=69.755     E(BOND)=282.923    E(ANGL)=443.310    |
 | E(IMPR)=82.814     E(VDW )=20.227     E(CDIH)=21.109     E(NOE )=17.779     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1598.311        E(kin)=819.316       temperature=1021.806   |
 | Etotal =778.994    grad(E)=65.204     E(BOND)=288.179    E(ANGL)=344.229    |
 | E(IMPR)=84.202     E(VDW )=21.243     E(CDIH)=22.560     E(NOE )=18.581     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1622.788        E(kin)=836.805       temperature=1043.617   |
 | Etotal =785.983    grad(E)=66.395     E(BOND)=268.331    E(ANGL)=356.953    |
 | E(IMPR)=84.435     E(VDW )=21.946     E(CDIH)=26.563     E(NOE )=27.755     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1622.758        E(kin)=790.552       temperature=985.933    |
 | Etotal =832.206    grad(E)=66.731     E(BOND)=284.032    E(ANGL)=396.562    |
 | E(IMPR)=76.017     E(VDW )=22.957     E(CDIH)=28.457     E(NOE )=24.181     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1588.949        E(kin)=780.033       temperature=972.814    |
 | Etotal =808.915    grad(E)=68.582     E(BOND)=304.615    E(ANGL)=366.190    |
 | E(IMPR)=84.776     E(VDW )=21.984     E(CDIH)=23.653     E(NOE )=7.696      |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1598.671        E(kin)=763.209       temperature=951.831    |
 | Etotal =835.462    grad(E)=69.260     E(BOND)=302.946    E(ANGL)=390.760    |
 | E(IMPR)=76.251     E(VDW )=20.739     E(CDIH)=22.595     E(NOE )=22.171     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1603.616        E(kin)=789.095       temperature=984.116    |
 | Etotal =814.521    grad(E)=69.074     E(BOND)=269.950    E(ANGL)=400.465    |
 | E(IMPR)=82.828     E(VDW )=19.872     E(CDIH)=30.127     E(NOE )=11.278     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1623.393        E(kin)=851.087       temperature=1061.429   |
 | Etotal =772.306    grad(E)=64.190     E(BOND)=261.825    E(ANGL)=361.282    |
 | E(IMPR)=76.670     E(VDW )=18.880     E(CDIH)=36.398     E(NOE )=17.251     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1641.281        E(kin)=810.505       temperature=1010.817   |
 | Etotal =830.776    grad(E)=68.039     E(BOND)=300.286    E(ANGL)=354.757    |
 | E(IMPR)=103.809    E(VDW )=19.052     E(CDIH)=33.885     E(NOE )=18.990     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1621.150        E(kin)=808.830       temperature=1008.727   |
 | Etotal =812.320    grad(E)=64.839     E(BOND)=270.193    E(ANGL)=411.289    |
 | E(IMPR)=68.262     E(VDW )=19.304     E(CDIH)=31.407     E(NOE )=11.864     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1585.629        E(kin)=752.439       temperature=938.400    |
 | Etotal =833.190    grad(E)=65.574     E(BOND)=282.279    E(ANGL)=409.242    |
 | E(IMPR)=76.985     E(VDW )=19.488     E(CDIH)=28.829     E(NOE )=16.367     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1636.569        E(kin)=797.510       temperature=994.610    |
 | Etotal =839.059    grad(E)=63.005     E(BOND)=294.764    E(ANGL)=407.266    |
 | E(IMPR)=64.280     E(VDW )=19.515     E(CDIH)=28.201     E(NOE )=25.035     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1626.160        E(kin)=799.992       temperature=997.705    |
 | Etotal =826.169    grad(E)=66.120     E(BOND)=270.702    E(ANGL)=414.349    |
 | E(IMPR)=77.577     E(VDW )=20.659     E(CDIH)=22.654     E(NOE )=20.227     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1647.909        E(kin)=796.977       temperature=993.946    |
 | Etotal =850.932    grad(E)=68.695     E(BOND)=308.081    E(ANGL)=397.008    |
 | E(IMPR)=92.699     E(VDW )=23.280     E(CDIH)=16.152     E(NOE )=13.712     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1610.773        E(kin)=805.849       temperature=1005.010   |
 | Etotal =804.924    grad(E)=64.928     E(BOND)=278.687    E(ANGL)=408.216    |
 | E(IMPR)=61.186     E(VDW )=24.225     E(CDIH)=19.602     E(NOE )=13.008     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1604.649        E(kin)=798.211       temperature=995.485    |
 | Etotal =806.437    grad(E)=66.235     E(BOND)=346.330    E(ANGL)=318.701    |
 | E(IMPR)=89.239     E(VDW )=24.667     E(CDIH)=15.995     E(NOE )=11.506     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1630.493        E(kin)=800.515       temperature=998.358    |
 | Etotal =829.978    grad(E)=68.895     E(BOND)=323.583    E(ANGL)=354.587    |
 | E(IMPR)=82.844     E(VDW )=25.471     E(CDIH)=22.115     E(NOE )=21.379     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1609.082        E(kin)=790.459       temperature=985.817    |
 | Etotal =818.623    grad(E)=66.283     E(BOND)=258.756    E(ANGL)=415.911    |
 | E(IMPR)=75.821     E(VDW )=26.131     E(CDIH)=20.711     E(NOE )=21.293     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1637.294        E(kin)=801.890       temperature=1000.073   |
 | Etotal =835.404    grad(E)=66.953     E(BOND)=306.456    E(ANGL)=394.001    |
 | E(IMPR)=70.751     E(VDW )=28.415     E(CDIH)=20.551     E(NOE )=15.230     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1635.973        E(kin)=773.674       temperature=964.884    |
 | Etotal =862.298    grad(E)=70.176     E(BOND)=337.792    E(ANGL)=349.834    |
 | E(IMPR)=94.686     E(VDW )=28.820     E(CDIH)=26.277     E(NOE )=24.889     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1642.967        E(kin)=840.832       temperature=1048.640   |
 | Etotal =802.135    grad(E)=66.118     E(BOND)=256.009    E(ANGL)=382.487    |
 | E(IMPR)=90.610     E(VDW )=29.082     E(CDIH)=28.139     E(NOE )=15.807     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1630.228        E(kin)=796.390       temperature=993.213    |
 | Etotal =833.839    grad(E)=67.727     E(BOND)=306.341    E(ANGL)=371.944    |
 | E(IMPR)=91.479     E(VDW )=27.361     E(CDIH)=22.584     E(NOE )=14.132     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1632.749        E(kin)=788.840       temperature=983.798    |
 | Etotal =843.909    grad(E)=67.069     E(BOND)=306.929    E(ANGL)=392.393    |
 | E(IMPR)=82.385     E(VDW )=26.321     E(CDIH)=21.259     E(NOE )=14.623     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1620.430        E(kin)=797.848       temperature=995.031    |
 | Etotal =822.583    grad(E)=64.901     E(BOND)=261.862    E(ANGL)=425.171    |
 | E(IMPR)=79.338     E(VDW )=24.008     E(CDIH)=17.865     E(NOE )=14.338     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1609.892        E(kin)=844.173       temperature=1052.806   |
 | Etotal =765.718    grad(E)=65.367     E(BOND)=287.699    E(ANGL)=350.957    |
 | E(IMPR)=62.132     E(VDW )=22.623     E(CDIH)=22.480     E(NOE )=19.827     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1595.761        E(kin)=799.573       temperature=997.183    |
 | Etotal =796.188    grad(E)=68.473     E(BOND)=288.847    E(ANGL)=377.266    |
 | E(IMPR)=74.183     E(VDW )=20.906     E(CDIH)=21.610     E(NOE )=13.376     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1607.885        E(kin)=839.957       temperature=1047.548   |
 | Etotal =767.928    grad(E)=67.852     E(BOND)=277.959    E(ANGL)=371.165    |
 | E(IMPR)=59.140     E(VDW )=21.189     E(CDIH)=26.579     E(NOE )=11.896     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1615.767        E(kin)=792.569       temperature=988.449    |
 | Etotal =823.197    grad(E)=70.082     E(BOND)=276.163    E(ANGL)=390.256    |
 | E(IMPR)=92.246     E(VDW )=22.231     E(CDIH)=27.019     E(NOE )=15.282     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1632.818        E(kin)=756.763       temperature=943.793    |
 | Etotal =876.055    grad(E)=73.258     E(BOND)=282.978    E(ANGL)=443.026    |
 | E(IMPR)=90.682     E(VDW )=20.434     E(CDIH)=25.934     E(NOE )=13.000     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1604.014        E(kin)=814.036       temperature=1015.221   |
 | Etotal =789.978    grad(E)=69.969     E(BOND)=292.951    E(ANGL)=365.253    |
 | E(IMPR)=76.798     E(VDW )=19.558     E(CDIH)=21.515     E(NOE )=13.902     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1641.048        E(kin)=777.316       temperature=969.426    |
 | Etotal =863.732    grad(E)=73.337     E(BOND)=327.191    E(ANGL)=380.536    |
 | E(IMPR)=97.438     E(VDW )=17.055     E(CDIH)=18.588     E(NOE )=22.923     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1642.451        E(kin)=816.695       temperature=1018.537   |
 | Etotal =825.756    grad(E)=71.823     E(BOND)=356.014    E(ANGL)=336.813    |
 | E(IMPR)=76.702     E(VDW )=18.269     E(CDIH)=26.701     E(NOE )=11.257     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1652.054        E(kin)=780.033       temperature=972.814    |
 | Etotal =872.021    grad(E)=73.804     E(BOND)=308.209    E(ANGL)=423.413    |
 | E(IMPR)=79.958     E(VDW )=17.376     E(CDIH)=24.488     E(NOE )=18.577     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1644.742        E(kin)=804.151       temperature=1002.893   |
 | Etotal =840.591    grad(E)=71.802     E(BOND)=314.055    E(ANGL)=383.787    |
 | E(IMPR)=80.433     E(VDW )=17.532     E(CDIH)=26.339     E(NOE )=18.445     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1627.948        E(kin)=746.465       temperature=930.950    |
 | Etotal =881.483    grad(E)=73.418     E(BOND)=310.512    E(ANGL)=424.258    |
 | E(IMPR)=88.040     E(VDW )=20.171     E(CDIH)=22.751     E(NOE )=15.750     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1645.405        E(kin)=819.615       temperature=1022.178   |
 | Etotal =825.790    grad(E)=70.784     E(BOND)=290.383    E(ANGL)=390.191    |
 | E(IMPR)=83.177     E(VDW )=22.310     E(CDIH)=20.183     E(NOE )=19.546     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1630.044        E(kin)=811.908       temperature=1012.567   |
 | Etotal =818.136    grad(E)=72.478     E(BOND)=292.507    E(ANGL)=369.297    |
 | E(IMPR)=88.438     E(VDW )=23.101     E(CDIH)=26.587     E(NOE )=18.205     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1640.328        E(kin)=788.184       temperature=982.980    |
 | Etotal =852.144    grad(E)=71.373     E(BOND)=293.680    E(ANGL)=394.796    |
 | E(IMPR)=105.003    E(VDW )=23.222     E(CDIH)=20.598     E(NOE )=14.847     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1598.012        E(kin)=820.507       temperature=1023.291   |
 | Etotal =777.505    grad(E)=67.859     E(BOND)=283.002    E(ANGL)=359.856    |
 | E(IMPR)=79.254     E(VDW )=24.728     E(CDIH)=16.424     E(NOE )=14.240     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1608.447        E(kin)=826.000       temperature=1030.142   |
 | Etotal =782.447    grad(E)=72.337     E(BOND)=294.350    E(ANGL)=351.363    |
 | E(IMPR)=72.097     E(VDW )=25.657     E(CDIH)=23.217     E(NOE )=15.765     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1625.875        E(kin)=811.178       temperature=1011.656   |
 | Etotal =814.697    grad(E)=68.543     E(BOND)=280.780    E(ANGL)=375.873    |
 | E(IMPR)=87.709     E(VDW )=29.511     E(CDIH)=22.458     E(NOE )=18.367     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1633.906        E(kin)=803.897       temperature=1002.576   |
 | Etotal =830.009    grad(E)=72.825     E(BOND)=324.375    E(ANGL)=363.777    |
 | E(IMPR)=75.105     E(VDW )=28.935     E(CDIH)=20.118     E(NOE )=17.700     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1642.474        E(kin)=826.137       temperature=1030.312   |
 | Etotal =816.337    grad(E)=70.496     E(BOND)=289.381    E(ANGL)=373.681    |
 | E(IMPR)=85.142     E(VDW )=27.231     E(CDIH)=23.758     E(NOE )=17.144     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1629.407        E(kin)=806.238       temperature=1005.495   |
 | Etotal =823.170    grad(E)=70.379     E(BOND)=305.770    E(ANGL)=357.951    |
 | E(IMPR)=95.983     E(VDW )=25.598     E(CDIH)=22.687     E(NOE )=15.180     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1617.510        E(kin)=782.892       temperature=976.380    |
 | Etotal =834.618    grad(E)=72.135     E(BOND)=315.831    E(ANGL)=381.511    |
 | E(IMPR)=76.941     E(VDW )=22.143     E(CDIH)=19.291     E(NOE )=18.901     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1624.584        E(kin)=826.980       temperature=1031.364   |
 | Etotal =797.604    grad(E)=71.289     E(BOND)=298.080    E(ANGL)=362.446    |
 | E(IMPR)=76.989     E(VDW )=19.565     E(CDIH)=22.755     E(NOE )=17.769     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1640.951        E(kin)=820.711       temperature=1023.545   |
 | Etotal =820.240    grad(E)=71.538     E(BOND)=313.851    E(ANGL)=355.938    |
 | E(IMPR)=84.727     E(VDW )=17.619     E(CDIH)=27.457     E(NOE )=20.647     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1631.154        E(kin)=821.698       temperature=1024.776   |
 | Etotal =809.456    grad(E)=68.793     E(BOND)=284.177    E(ANGL)=378.472    |
 | E(IMPR)=80.041     E(VDW )=17.486     E(CDIH)=33.815     E(NOE )=15.465     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1632.043        E(kin)=801.327       temperature=999.371    |
 | Etotal =830.716    grad(E)=69.228     E(BOND)=310.471    E(ANGL)=369.499    |
 | E(IMPR)=85.795     E(VDW )=18.268     E(CDIH)=30.091     E(NOE )=16.592     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1626.159        E(kin)=837.130       temperature=1044.022   |
 | Etotal =789.029    grad(E)=68.682     E(BOND)=275.655    E(ANGL)=382.385    |
 | E(IMPR)=66.196     E(VDW )=17.770     E(CDIH)=31.833     E(NOE )=15.191     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1631.560        E(kin)=773.004       temperature=964.048    |
 | Etotal =858.556    grad(E)=71.363     E(BOND)=315.475    E(ANGL)=406.656    |
 | E(IMPR)=72.510     E(VDW )=17.580     E(CDIH)=28.125     E(NOE )=18.211     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1608.191        E(kin)=826.703       temperature=1031.019   |
 | Etotal =781.488    grad(E)=68.661     E(BOND)=268.639    E(ANGL)=367.185    |
 | E(IMPR)=86.661     E(VDW )=15.655     E(CDIH)=28.642     E(NOE )=14.705     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1617.292        E(kin)=766.076       temperature=955.408    |
 | Etotal =851.216    grad(E)=71.014     E(BOND)=297.629    E(ANGL)=395.988    |
 | E(IMPR)=88.072     E(VDW )=16.289     E(CDIH)=35.215     E(NOE )=18.023     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1635.629        E(kin)=805.695       temperature=1004.819   |
 | Etotal =829.933    grad(E)=70.527     E(BOND)=320.136    E(ANGL)=352.154    |
 | E(IMPR)=91.413     E(VDW )=15.697     E(CDIH)=30.355     E(NOE )=20.178     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1618.324        E(kin)=807.271       temperature=1006.783   |
 | Etotal =811.054    grad(E)=69.352     E(BOND)=259.437    E(ANGL)=407.097    |
 | E(IMPR)=86.787     E(VDW )=15.766     E(CDIH)=29.152     E(NOE )=12.815     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1626.781        E(kin)=807.438       temperature=1006.992   |
 | Etotal =819.344    grad(E)=70.044     E(BOND)=295.518    E(ANGL)=384.741    |
 | E(IMPR)=85.750     E(VDW )=15.572     E(CDIH)=23.358     E(NOE )=14.404     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1625.088        E(kin)=781.029       temperature=974.057    |
 | Etotal =844.058    grad(E)=71.652     E(BOND)=320.622    E(ANGL)=384.964    |
 | E(IMPR)=81.673     E(VDW )=15.949     E(CDIH)=21.932     E(NOE )=18.920     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1630.131        E(kin)=816.863       temperature=1018.746   |
 | Etotal =813.268    grad(E)=70.141     E(BOND)=325.683    E(ANGL)=344.061    |
 | E(IMPR)=82.260     E(VDW )=16.695     E(CDIH)=25.686     E(NOE )=18.882     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1641.103        E(kin)=817.354       temperature=1019.359   |
 | Etotal =823.749    grad(E)=70.400     E(BOND)=289.703    E(ANGL)=384.108    |
 | E(IMPR)=93.009     E(VDW )=16.910     E(CDIH)=20.216     E(NOE )=19.803     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1625.303        E(kin)=799.058       temperature=996.542    |
 | Etotal =826.245    grad(E)=69.969     E(BOND)=276.008    E(ANGL)=396.596    |
 | E(IMPR)=84.723     E(VDW )=18.158     E(CDIH)=22.116     E(NOE )=28.644     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1617.540        E(kin)=846.666       temperature=1055.915   |
 | Etotal =770.874    grad(E)=65.735     E(BOND)=254.291    E(ANGL)=368.024    |
 | E(IMPR)=86.318     E(VDW )=20.695     E(CDIH)=25.370     E(NOE )=16.176     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1619.129        E(kin)=808.717       temperature=1008.587   |
 | Etotal =810.412    grad(E)=68.664     E(BOND)=256.337    E(ANGL)=400.223    |
 | E(IMPR)=91.679     E(VDW )=20.692     E(CDIH)=26.878     E(NOE )=14.603     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1608.820        E(kin)=846.550       temperature=1055.771   |
 | Etotal =762.270    grad(E)=65.729     E(BOND)=273.864    E(ANGL)=354.030    |
 | E(IMPR)=70.085     E(VDW )=22.409     E(CDIH)=20.695     E(NOE )=21.187     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1624.899        E(kin)=787.225       temperature=981.784    |
 | Etotal =837.674    grad(E)=68.959     E(BOND)=286.953    E(ANGL)=398.915    |
 | E(IMPR)=81.982     E(VDW )=24.070     E(CDIH)=23.718     E(NOE )=22.036     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1661.791        E(kin)=774.206       temperature=965.547    |
 | Etotal =887.584    grad(E)=73.048     E(BOND)=321.823    E(ANGL)=390.712    |
 | E(IMPR)=102.854    E(VDW )=26.897     E(CDIH)=25.547     E(NOE )=19.752     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1630.889        E(kin)=828.224       temperature=1032.915   |
 | Etotal =802.665    grad(E)=69.884     E(BOND)=306.187    E(ANGL)=349.576    |
 | E(IMPR)=81.508     E(VDW )=26.692     E(CDIH)=17.195     E(NOE )=21.507     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1614.133        E(kin)=837.899       temperature=1044.981   |
 | Etotal =776.234    grad(E)=69.107     E(BOND)=284.761    E(ANGL)=359.782    |
 | E(IMPR)=72.684     E(VDW )=26.973     E(CDIH)=17.867     E(NOE )=14.167     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1636.221        E(kin)=783.219       temperature=976.787    |
 | Etotal =853.002    grad(E)=70.714     E(BOND)=270.599    E(ANGL)=428.062    |
 | E(IMPR)=85.827     E(VDW )=28.094     E(CDIH)=24.156     E(NOE )=16.263     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1678.424        E(kin)=800.079       temperature=997.814    |
 | Etotal =878.345    grad(E)=73.660     E(BOND)=314.258    E(ANGL)=416.745    |
 | E(IMPR)=85.742     E(VDW )=28.542     E(CDIH)=23.136     E(NOE )=9.922      |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1638.558        E(kin)=840.923       temperature=1048.752   |
 | Etotal =797.635    grad(E)=70.207     E(BOND)=291.287    E(ANGL)=349.303    |
 | E(IMPR)=90.660     E(VDW )=27.885     E(CDIH)=22.371     E(NOE )=16.130     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1613.022        E(kin)=799.572       temperature=997.182    |
 | Etotal =813.450    grad(E)=70.902     E(BOND)=310.314    E(ANGL)=335.952    |
 | E(IMPR)=92.624     E(VDW )=25.468     E(CDIH)=27.983     E(NOE )=21.110     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1636.211        E(kin)=811.818       temperature=1012.454   |
 | Etotal =824.393    grad(E)=70.685     E(BOND)=288.623    E(ANGL)=382.376    |
 | E(IMPR)=88.364     E(VDW )=23.390     E(CDIH)=23.982     E(NOE )=17.657     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1611.712        E(kin)=762.529       temperature=950.983    |
 | Etotal =849.183    grad(E)=74.431     E(BOND)=309.992    E(ANGL)=396.897    |
 | E(IMPR)=80.245     E(VDW )=21.475     E(CDIH)=25.286     E(NOE )=15.289     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1621.220        E(kin)=802.085       temperature=1000.316   |
 | Etotal =819.135    grad(E)=70.076     E(BOND)=309.570    E(ANGL)=355.495    |
 | E(IMPR)=86.085     E(VDW )=20.500     E(CDIH)=25.268     E(NOE )=22.216     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1653.569        E(kin)=831.332       temperature=1036.791   |
 | Etotal =822.237    grad(E)=70.867     E(BOND)=297.498    E(ANGL)=381.845    |
 | E(IMPR)=77.038     E(VDW )=22.105     E(CDIH)=20.300     E(NOE )=23.451     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1600.807        E(kin)=812.271       temperature=1013.020   |
 | Etotal =788.536    grad(E)=71.161     E(BOND)=274.032    E(ANGL)=389.130    |
 | E(IMPR)=74.286     E(VDW )=22.333     E(CDIH)=17.459     E(NOE )=11.297     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1613.596        E(kin)=810.052       temperature=1010.252   |
 | Etotal =803.544    grad(E)=69.855     E(BOND)=273.246    E(ANGL)=376.409    |
 | E(IMPR)=75.751     E(VDW )=24.243     E(CDIH)=28.581     E(NOE )=25.313     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1669.487        E(kin)=759.350       temperature=947.020    |
 | Etotal =910.137    grad(E)=75.558     E(BOND)=337.389    E(ANGL)=420.317    |
 | E(IMPR)=71.964     E(VDW )=24.190     E(CDIH)=36.766     E(NOE )=19.510     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1654.606        E(kin)=828.833       temperature=1033.675   |
 | Etotal =825.772    grad(E)=70.331     E(BOND)=283.645    E(ANGL)=375.975    |
 | E(IMPR)=82.936     E(VDW )=22.693     E(CDIH)=36.670     E(NOE )=23.853     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1647.975        E(kin)=819.562       temperature=1022.112   |
 | Etotal =828.414    grad(E)=71.329     E(BOND)=290.318    E(ANGL)=370.667    |
 | E(IMPR)=94.761     E(VDW )=18.866     E(CDIH)=32.529     E(NOE )=21.272     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1669.750        E(kin)=792.280       temperature=988.088    |
 | Etotal =877.470    grad(E)=72.465     E(BOND)=321.403    E(ANGL)=370.925    |
 | E(IMPR)=92.151     E(VDW )=18.407     E(CDIH)=49.744     E(NOE )=24.840     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1688.278        E(kin)=820.731       temperature=1023.570   |
 | Etotal =867.547    grad(E)=73.513     E(BOND)=275.901    E(ANGL)=399.796    |
 | E(IMPR)=102.626    E(VDW )=16.957     E(CDIH)=51.026     E(NOE )=21.242     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1673.939        E(kin)=886.447       temperature=1105.527   |
 | Etotal =787.492    grad(E)=67.855     E(BOND)=245.657    E(ANGL)=375.818    |
 | E(IMPR)=91.780     E(VDW )=16.748     E(CDIH)=33.954     E(NOE )=23.536     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1624.383        E(kin)=771.548       temperature=962.232    |
 | Etotal =852.835    grad(E)=71.483     E(BOND)=308.826    E(ANGL)=400.693    |
 | E(IMPR)=76.417     E(VDW )=16.882     E(CDIH)=33.359     E(NOE )=16.658     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1614.352        E(kin)=844.966       temperature=1053.795   |
 | Etotal =769.386    grad(E)=68.955     E(BOND)=284.940    E(ANGL)=339.970    |
 | E(IMPR)=81.093     E(VDW )=20.563     E(CDIH)=21.842     E(NOE )=20.979     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1627.556        E(kin)=759.668       temperature=947.416    |
 | Etotal =867.888    grad(E)=72.273     E(BOND)=288.252    E(ANGL)=425.581    |
 | E(IMPR)=70.848     E(VDW )=23.304     E(CDIH)=30.742     E(NOE )=29.161     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1624.375        E(kin)=790.856       temperature=986.312    |
 | Etotal =833.519    grad(E)=68.541     E(BOND)=287.184    E(ANGL)=387.662    |
 | E(IMPR)=91.355     E(VDW )=24.187     E(CDIH)=22.222     E(NOE )=20.909     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1636.738        E(kin)=821.981       temperature=1025.130   |
 | Etotal =814.757    grad(E)=68.446     E(BOND)=291.460    E(ANGL)=386.815    |
 | E(IMPR)=75.047     E(VDW )=21.952     E(CDIH)=27.352     E(NOE )=12.131     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1610.408        E(kin)=798.923       temperature=996.373    |
 | Etotal =811.485    grad(E)=68.962     E(BOND)=296.029    E(ANGL)=387.474    |
 | E(IMPR)=68.428     E(VDW )=19.478     E(CDIH)=22.006     E(NOE )=18.071     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1612.903        E(kin)=839.433       temperature=1046.895   |
 | Etotal =773.469    grad(E)=67.180     E(BOND)=284.574    E(ANGL)=362.804    |
 | E(IMPR)=75.951     E(VDW )=18.309     E(CDIH)=12.369     E(NOE )=19.462     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1615.138        E(kin)=755.854       temperature=942.659    |
 | Etotal =859.284    grad(E)=69.357     E(BOND)=335.892    E(ANGL)=368.084    |
 | E(IMPR)=77.914     E(VDW )=19.734     E(CDIH)=26.401     E(NOE )=31.260     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1659.296        E(kin)=858.972       temperature=1071.263   |
 | Etotal =800.323    grad(E)=68.396     E(BOND)=295.309    E(ANGL)=355.194    |
 | E(IMPR)=71.020     E(VDW )=20.035     E(CDIH)=34.712     E(NOE )=24.053     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1637.829        E(kin)=769.571       temperature=959.766    |
 | Etotal =868.259    grad(E)=70.608     E(BOND)=267.639    E(ANGL)=441.184    |
 | E(IMPR)=81.407     E(VDW )=21.252     E(CDIH)=36.221     E(NOE )=20.556     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1620.283        E(kin)=770.084       temperature=960.406    |
 | Etotal =850.199    grad(E)=70.171     E(BOND)=317.167    E(ANGL)=381.942    |
 | E(IMPR)=77.423     E(VDW )=19.924     E(CDIH)=37.725     E(NOE )=16.018     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1617.596        E(kin)=834.462       temperature=1040.695   |
 | Etotal =783.134    grad(E)=65.467     E(BOND)=275.498    E(ANGL)=364.939    |
 | E(IMPR)=76.102     E(VDW )=18.193     E(CDIH)=36.334     E(NOE )=12.068     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1632.922        E(kin)=787.331       temperature=981.916    |
 | Etotal =845.591    grad(E)=69.238     E(BOND)=293.629    E(ANGL)=399.117    |
 | E(IMPR)=85.639     E(VDW )=14.771     E(CDIH)=29.253     E(NOE )=23.182     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1651.363        E(kin)=751.022       temperature=936.633    |
 | Etotal =900.341    grad(E)=70.564     E(BOND)=305.389    E(ANGL)=449.934    |
 | E(IMPR)=82.033     E(VDW )=13.446     E(CDIH)=27.445     E(NOE )=22.094     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1627.979        E(kin)=793.106       temperature=989.118    |
 | Etotal =834.873    grad(E)=68.793     E(BOND)=285.432    E(ANGL)=390.508    |
 | E(IMPR)=81.136     E(VDW )=14.824     E(CDIH)=32.329     E(NOE )=30.645     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1627.851        E(kin)=802.413       temperature=1000.725   |
 | Etotal =825.438    grad(E)=69.819     E(BOND)=267.302    E(ANGL)=430.400    |
 | E(IMPR)=75.237     E(VDW )=15.131     E(CDIH)=31.894     E(NOE )=5.473      |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1631.376        E(kin)=828.217       temperature=1032.907   |
 | Etotal =803.158    grad(E)=68.844     E(BOND)=282.487    E(ANGL)=378.271    |
 | E(IMPR)=77.955     E(VDW )=14.508     E(CDIH)=33.169     E(NOE )=16.767     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1601.747        E(kin)=781.669       temperature=974.855    |
 | Etotal =820.078    grad(E)=68.265     E(BOND)=279.756    E(ANGL)=393.808    |
 | E(IMPR)=79.309     E(VDW )=13.660     E(CDIH)=36.361     E(NOE )=17.184     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3016.165        E(kin)=765.390       temperature=954.552    |
 | Etotal =2250.776   grad(E)=160.712    E(BOND)=296.733    E(ANGL)=993.037    |
 | E(IMPR)=886.556    E(VDW )=12.454     E(CDIH)=41.640     E(NOE )=20.356     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1838.581        E(kin)=839.699       temperature=1047.227   |
 | Etotal =998.882    grad(E)=101.805    E(BOND)=291.646    E(ANGL)=461.242    |
 | E(IMPR)=155.581    E(VDW )=14.561     E(CDIH)=42.709     E(NOE )=33.142     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1724.403        E(kin)=821.375       temperature=1024.373   |
 | Etotal =903.028    grad(E)=95.669     E(BOND)=280.170    E(ANGL)=394.943    |
 | E(IMPR)=169.064    E(VDW )=15.354     E(CDIH)=26.408     E(NOE )=17.089     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1705.551        E(kin)=762.199       temperature=950.573    |
 | Etotal =943.352    grad(E)=98.623     E(BOND)=318.118    E(ANGL)=438.061    |
 | E(IMPR)=132.528    E(VDW )=15.254     E(CDIH)=27.516     E(NOE )=11.874     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1698.165        E(kin)=847.098       temperature=1056.454   |
 | Etotal =851.066    grad(E)=96.100     E(BOND)=269.341    E(ANGL)=386.615    |
 | E(IMPR)=133.403    E(VDW )=18.154     E(CDIH)=23.237     E(NOE )=20.316     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1720.630        E(kin)=852.133       temperature=1062.733   |
 | Etotal =868.497    grad(E)=91.571     E(BOND)=287.495    E(ANGL)=377.460    |
 | E(IMPR)=139.388    E(VDW )=19.207     E(CDIH)=26.226     E(NOE )=18.722     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1714.356        E(kin)=747.478       temperature=932.213    |
 | Etotal =966.878    grad(E)=98.629     E(BOND)=337.579    E(ANGL)=450.446    |
 | E(IMPR)=113.881    E(VDW )=18.836     E(CDIH)=21.600     E(NOE )=24.536     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1692.866        E(kin)=734.324       temperature=915.809    |
 | Etotal =958.541    grad(E)=101.168    E(BOND)=272.080    E(ANGL)=467.225    |
 | E(IMPR)=144.725    E(VDW )=18.567     E(CDIH)=23.612     E(NOE )=32.332     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1690.044        E(kin)=800.491       temperature=998.328    |
 | Etotal =889.553    grad(E)=95.340     E(BOND)=246.301    E(ANGL)=461.486    |
 | E(IMPR)=122.252    E(VDW )=19.047     E(CDIH)=18.083     E(NOE )=22.383     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1703.714        E(kin)=847.068       temperature=1056.416   |
 | Etotal =856.647    grad(E)=95.098     E(BOND)=274.128    E(ANGL)=412.517    |
 | E(IMPR)=115.978    E(VDW )=20.368     E(CDIH)=26.317     E(NOE )=7.339      |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1691.056        E(kin)=775.759       temperature=967.484    |
 | Etotal =915.297    grad(E)=99.630     E(BOND)=302.619    E(ANGL)=419.793    |
 | E(IMPR)=127.780    E(VDW )=21.443     E(CDIH)=22.937     E(NOE )=20.725     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1709.316        E(kin)=847.890       temperature=1057.442   |
 | Etotal =861.426    grad(E)=93.845     E(BOND)=285.632    E(ANGL)=402.035    |
 | E(IMPR)=108.316    E(VDW )=22.964     E(CDIH)=21.087     E(NOE )=21.391     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1689.619        E(kin)=807.406       temperature=1006.952   |
 | Etotal =882.213    grad(E)=96.847     E(BOND)=283.176    E(ANGL)=408.709    |
 | E(IMPR)=136.818    E(VDW )=20.698     E(CDIH)=19.759     E(NOE )=13.053     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1683.615        E(kin)=778.265       temperature=970.609    |
 | Etotal =905.350    grad(E)=100.105    E(BOND)=252.487    E(ANGL)=457.619    |
 | E(IMPR)=132.134    E(VDW )=19.597     E(CDIH)=21.333     E(NOE )=22.181     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1691.377        E(kin)=843.023       temperature=1051.371   |
 | Etotal =848.354    grad(E)=94.106     E(BOND)=257.431    E(ANGL)=395.561    |
 | E(IMPR)=124.309    E(VDW )=17.087     E(CDIH)=28.167     E(NOE )=25.798     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1739.407        E(kin)=790.232       temperature=985.534    |
 | Etotal =949.175    grad(E)=104.245    E(BOND)=311.992    E(ANGL)=398.948    |
 | E(IMPR)=138.174    E(VDW )=14.922     E(CDIH)=31.772     E(NOE )=53.367     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1758.930        E(kin)=801.967       temperature=1000.168   |
 | Etotal =956.963    grad(E)=105.107    E(BOND)=271.030    E(ANGL)=468.513    |
 | E(IMPR)=136.016    E(VDW )=14.402     E(CDIH)=30.518     E(NOE )=36.486     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1718.149        E(kin)=807.861       temperature=1007.519   |
 | Etotal =910.288    grad(E)=98.443     E(BOND)=302.282    E(ANGL)=425.628    |
 | E(IMPR)=130.524    E(VDW )=13.832     E(CDIH)=23.974     E(NOE )=14.048     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1730.489        E(kin)=765.700       temperature=954.938    |
 | Etotal =964.789    grad(E)=106.704    E(BOND)=291.761    E(ANGL)=478.463    |
 | E(IMPR)=132.689    E(VDW )=15.938     E(CDIH)=28.330     E(NOE )=17.609     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1697.918        E(kin)=826.043       temperature=1030.195   |
 | Etotal =871.876    grad(E)=98.404     E(BOND)=275.242    E(ANGL)=392.807    |
 | E(IMPR)=125.222    E(VDW )=17.544     E(CDIH)=34.271     E(NOE )=26.789     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1702.330        E(kin)=748.558       temperature=933.560    |
 | Etotal =953.772    grad(E)=100.578    E(BOND)=304.783    E(ANGL)=448.498    |
 | E(IMPR)=130.138    E(VDW )=19.071     E(CDIH)=27.601     E(NOE )=23.680     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1696.693        E(kin)=814.352       temperature=1015.615   |
 | Etotal =882.341    grad(E)=96.123     E(BOND)=280.663    E(ANGL)=441.482    |
 | E(IMPR)=94.969     E(VDW )=20.030     E(CDIH)=29.407     E(NOE )=15.790     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1682.216        E(kin)=799.769       temperature=997.428    |
 | Etotal =882.446    grad(E)=94.673     E(BOND)=288.460    E(ANGL)=414.490    |
 | E(IMPR)=119.746    E(VDW )=20.263     E(CDIH)=21.951     E(NOE )=17.536     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1688.020        E(kin)=844.813       temperature=1053.604   |
 | Etotal =843.207    grad(E)=95.305     E(BOND)=269.872    E(ANGL)=390.719    |
 | E(IMPR)=121.169    E(VDW )=18.783     E(CDIH)=19.304     E(NOE )=23.361     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1707.235        E(kin)=820.215       temperature=1022.927   |
 | Etotal =887.019    grad(E)=98.110     E(BOND)=276.177    E(ANGL)=427.825    |
 | E(IMPR)=113.284    E(VDW )=17.792     E(CDIH)=23.622     E(NOE )=28.320     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1717.728        E(kin)=800.074       temperature=997.808    |
 | Etotal =917.655    grad(E)=98.133     E(BOND)=282.545    E(ANGL)=447.100    |
 | E(IMPR)=118.552    E(VDW )=18.870     E(CDIH)=22.740     E(NOE )=27.848     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1722.561        E(kin)=779.039       temperature=971.575    |
 | Etotal =943.522    grad(E)=99.366     E(BOND)=269.120    E(ANGL)=460.711    |
 | E(IMPR)=149.414    E(VDW )=21.092     E(CDIH)=17.909     E(NOE )=25.276     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1703.807        E(kin)=838.088       temperature=1045.217   |
 | Etotal =865.719    grad(E)=100.285    E(BOND)=281.234    E(ANGL)=390.277    |
 | E(IMPR)=136.339    E(VDW )=21.805     E(CDIH)=17.385     E(NOE )=18.680     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1684.978        E(kin)=844.842       temperature=1053.640   |
 | Etotal =840.136    grad(E)=92.403     E(BOND)=274.982    E(ANGL)=396.246    |
 | E(IMPR)=112.577    E(VDW )=21.052     E(CDIH)=19.163     E(NOE )=16.117     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1706.858        E(kin)=721.239       temperature=899.489    |
 | Etotal =985.620    grad(E)=102.571    E(BOND)=330.436    E(ANGL)=448.642    |
 | E(IMPR)=141.469    E(VDW )=20.373     E(CDIH)=22.615     E(NOE )=22.085     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1696.922        E(kin)=786.435       temperature=980.799    |
 | Etotal =910.487    grad(E)=94.643     E(BOND)=298.021    E(ANGL)=426.108    |
 | E(IMPR)=109.236    E(VDW )=20.322     E(CDIH)=24.442     E(NOE )=32.357     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1701.321        E(kin)=777.841       temperature=970.080    |
 | Etotal =923.480    grad(E)=96.359     E(BOND)=318.480    E(ANGL)=420.687    |
 | E(IMPR)=111.294    E(VDW )=20.783     E(CDIH)=25.888     E(NOE )=26.348     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1708.272        E(kin)=809.529       temperature=1009.600   |
 | Etotal =898.743    grad(E)=93.448     E(BOND)=248.395    E(ANGL)=455.482    |
 | E(IMPR)=112.593    E(VDW )=22.277     E(CDIH)=24.257     E(NOE )=35.741     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1725.496        E(kin)=790.631       temperature=986.031    |
 | Etotal =934.865    grad(E)=98.473     E(BOND)=250.646    E(ANGL)=501.427    |
 | E(IMPR)=111.491    E(VDW )=23.663     E(CDIH)=34.758     E(NOE )=12.880     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1722.546        E(kin)=823.255       temperature=1026.718   |
 | Etotal =899.291    grad(E)=93.239     E(BOND)=276.029    E(ANGL)=449.209    |
 | E(IMPR)=94.270     E(VDW )=24.402     E(CDIH)=40.623     E(NOE )=14.758     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1731.794        E(kin)=830.740       temperature=1036.053   |
 | Etotal =901.054    grad(E)=97.493     E(BOND)=272.707    E(ANGL)=414.335    |
 | E(IMPR)=131.674    E(VDW )=24.137     E(CDIH)=32.454     E(NOE )=25.747     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1730.378        E(kin)=791.864       temperature=987.569    |
 | Etotal =938.513    grad(E)=97.406     E(BOND)=303.997    E(ANGL)=441.895    |
 | E(IMPR)=120.987    E(VDW )=23.428     E(CDIH)=23.085     E(NOE )=25.122     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1708.281        E(kin)=783.966       temperature=977.719    |
 | Etotal =924.315    grad(E)=92.160     E(BOND)=292.967    E(ANGL)=453.618    |
 | E(IMPR)=106.219    E(VDW )=22.243     E(CDIH)=19.138     E(NOE )=30.130     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1733.878        E(kin)=816.079       temperature=1017.768   |
 | Etotal =917.799    grad(E)=100.035    E(BOND)=263.989    E(ANGL)=464.763    |
 | E(IMPR)=119.534    E(VDW )=23.521     E(CDIH)=19.571     E(NOE )=26.422     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1720.531        E(kin)=816.789       temperature=1018.654   |
 | Etotal =903.741    grad(E)=101.667    E(BOND)=308.922    E(ANGL)=420.889    |
 | E(IMPR)=105.076    E(VDW )=24.449     E(CDIH)=24.325     E(NOE )=20.081     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1724.911        E(kin)=783.106       temperature=976.647    |
 | Etotal =941.804    grad(E)=102.857    E(BOND)=321.115    E(ANGL)=424.952    |
 | E(IMPR)=126.975    E(VDW )=23.785     E(CDIH)=29.907     E(NOE )=15.070     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1725.345        E(kin)=833.456       temperature=1039.441   |
 | Etotal =891.889    grad(E)=96.422     E(BOND)=314.221    E(ANGL)=393.454    |
 | E(IMPR)=112.078    E(VDW )=24.024     E(CDIH)=32.484     E(NOE )=15.627     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1711.035        E(kin)=822.293       temperature=1025.518   |
 | Etotal =888.742    grad(E)=97.906     E(BOND)=269.786    E(ANGL)=381.112    |
 | E(IMPR)=157.028    E(VDW )=23.662     E(CDIH)=31.979     E(NOE )=25.175     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1697.639        E(kin)=832.401       temperature=1038.124   |
 | Etotal =865.238    grad(E)=97.325     E(BOND)=287.893    E(ANGL)=377.688    |
 | E(IMPR)=121.391    E(VDW )=22.502     E(CDIH)=24.985     E(NOE )=30.780     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1732.389        E(kin)=847.255       temperature=1056.650   |
 | Etotal =885.134    grad(E)=98.647     E(BOND)=323.895    E(ANGL)=386.248    |
 | E(IMPR)=108.794    E(VDW )=19.593     E(CDIH)=21.496     E(NOE )=25.107     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1690.768        E(kin)=789.074       temperature=984.090    |
 | Etotal =901.693    grad(E)=95.445     E(BOND)=266.806    E(ANGL)=434.179    |
 | E(IMPR)=134.104    E(VDW )=19.538     E(CDIH)=22.778     E(NOE )=24.289     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1715.338        E(kin)=773.329       temperature=964.453    |
 | Etotal =942.009    grad(E)=100.953    E(BOND)=301.164    E(ANGL)=435.204    |
 | E(IMPR)=145.333    E(VDW )=18.933     E(CDIH)=20.424     E(NOE )=20.953     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1706.671        E(kin)=856.809       temperature=1068.565   |
 | Etotal =849.862    grad(E)=96.793     E(BOND)=289.036    E(ANGL)=403.493    |
 | E(IMPR)=102.867    E(VDW )=18.300     E(CDIH)=24.250     E(NOE )=11.917     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1695.998        E(kin)=804.175       temperature=1002.922   |
 | Etotal =891.823    grad(E)=98.460     E(BOND)=255.977    E(ANGL)=447.270    |
 | E(IMPR)=129.948    E(VDW )=17.857     E(CDIH)=14.712     E(NOE )=26.059     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1698.301        E(kin)=792.633       temperature=988.529    |
 | Etotal =905.667    grad(E)=99.449     E(BOND)=279.478    E(ANGL)=431.987    |
 | E(IMPR)=136.274    E(VDW )=19.534     E(CDIH)=19.036     E(NOE )=19.357     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1700.652        E(kin)=783.266       temperature=976.846    |
 | Etotal =917.386    grad(E)=97.311     E(BOND)=315.668    E(ANGL)=420.568    |
 | E(IMPR)=121.720    E(VDW )=18.815     E(CDIH)=23.294     E(NOE )=17.321     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1678.550        E(kin)=792.464       temperature=988.318    |
 | Etotal =886.085    grad(E)=94.756     E(BOND)=297.958    E(ANGL)=417.623    |
 | E(IMPR)=116.131    E(VDW )=20.649     E(CDIH)=18.578     E(NOE )=15.146     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1664.334        E(kin)=802.043       temperature=1000.264   |
 | Etotal =862.290    grad(E)=94.149     E(BOND)=319.863    E(ANGL)=397.075    |
 | E(IMPR)=98.569     E(VDW )=21.268     E(CDIH)=16.483     E(NOE )=9.033      |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1685.880        E(kin)=816.103       temperature=1017.799   |
 | Etotal =869.777    grad(E)=92.030     E(BOND)=256.053    E(ANGL)=426.392    |
 | E(IMPR)=119.780    E(VDW )=20.875     E(CDIH)=16.251     E(NOE )=30.425     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1673.733        E(kin)=812.023       temperature=1012.711   |
 | Etotal =861.709    grad(E)=92.122     E(BOND)=312.285    E(ANGL)=388.609    |
 | E(IMPR)=103.490    E(VDW )=20.853     E(CDIH)=11.079     E(NOE )=25.394     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1678.601        E(kin)=768.032       temperature=957.847    |
 | Etotal =910.569    grad(E)=95.244     E(BOND)=322.432    E(ANGL)=431.282    |
 | E(IMPR)=100.654    E(VDW )=21.476     E(CDIH)=20.532     E(NOE )=14.193     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1684.508        E(kin)=801.189       temperature=999.199    |
 | Etotal =883.319    grad(E)=94.571     E(BOND)=253.012    E(ANGL)=469.980    |
 | E(IMPR)=98.796     E(VDW )=20.235     E(CDIH)=32.276     E(NOE )=9.019      |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1700.996        E(kin)=801.504       temperature=999.591    |
 | Etotal =899.492    grad(E)=95.673     E(BOND)=286.395    E(ANGL)=457.100    |
 | E(IMPR)=92.590     E(VDW )=18.935     E(CDIH)=21.392     E(NOE )=23.080     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1670.627        E(kin)=794.767       temperature=991.190    |
 | Etotal =875.860    grad(E)=95.773     E(BOND)=334.976    E(ANGL)=372.761    |
 | E(IMPR)=113.647    E(VDW )=18.115     E(CDIH)=15.083     E(NOE )=21.277     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1682.488        E(kin)=827.474       temperature=1031.979   |
 | Etotal =855.015    grad(E)=95.184     E(BOND)=274.863    E(ANGL)=415.636    |
 | E(IMPR)=114.498    E(VDW )=17.015     E(CDIH)=12.850     E(NOE )=20.153     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1681.192        E(kin)=746.917       temperature=931.514    |
 | Etotal =934.274    grad(E)=101.588    E(BOND)=319.890    E(ANGL)=442.772    |
 | E(IMPR)=116.508    E(VDW )=18.299     E(CDIH)=16.947     E(NOE )=19.858     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1674.696        E(kin)=773.372       temperature=964.507    |
 | Etotal =901.324    grad(E)=99.229     E(BOND)=337.630    E(ANGL)=414.369    |
 | E(IMPR)=94.115     E(VDW )=17.455     E(CDIH)=22.958     E(NOE )=14.798     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1670.342        E(kin)=822.162       temperature=1025.354   |
 | Etotal =848.181    grad(E)=94.340     E(BOND)=276.401    E(ANGL)=431.683    |
 | E(IMPR)=86.971     E(VDW )=17.736     E(CDIH)=18.892     E(NOE )=16.497     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1703.607        E(kin)=804.927       temperature=1003.860   |
 | Etotal =898.681    grad(E)=95.353     E(BOND)=316.084    E(ANGL)=415.631    |
 | E(IMPR)=96.692     E(VDW )=17.279     E(CDIH)=24.829     E(NOE )=28.165     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1709.678        E(kin)=828.967       temperature=1033.842   |
 | Etotal =880.710    grad(E)=91.210     E(BOND)=242.425    E(ANGL)=468.733    |
 | E(IMPR)=103.198    E(VDW )=17.562     E(CDIH)=34.549     E(NOE )=14.245     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1709.310        E(kin)=808.146       temperature=1007.875   |
 | Etotal =901.164    grad(E)=93.425     E(BOND)=318.526    E(ANGL)=389.998    |
 | E(IMPR)=108.560    E(VDW )=17.440     E(CDIH)=40.562     E(NOE )=26.077     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1739.800        E(kin)=796.736       temperature=993.645    |
 | Etotal =943.064    grad(E)=98.451     E(BOND)=346.136    E(ANGL)=428.843    |
 | E(IMPR)=87.944     E(VDW )=18.278     E(CDIH)=36.567     E(NOE )=25.295     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1709.677        E(kin)=813.552       temperature=1014.617   |
 | Etotal =896.125    grad(E)=93.511     E(BOND)=309.323    E(ANGL)=429.253    |
 | E(IMPR)=89.865     E(VDW )=18.692     E(CDIH)=22.282     E(NOE )=26.710     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1714.443        E(kin)=850.585       temperature=1060.803   |
 | Etotal =863.857    grad(E)=97.831     E(BOND)=275.640    E(ANGL)=419.333    |
 | E(IMPR)=104.548    E(VDW )=17.154     E(CDIH)=21.804     E(NOE )=25.378     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1691.718        E(kin)=778.305       temperature=970.659    |
 | Etotal =913.414    grad(E)=97.196     E(BOND)=303.203    E(ANGL)=450.366    |
 | E(IMPR)=100.372    E(VDW )=17.176     E(CDIH)=18.541     E(NOE )=23.756     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1718.213        E(kin)=799.243       temperature=996.771    |
 | Etotal =918.970    grad(E)=97.437     E(BOND)=280.221    E(ANGL)=433.987    |
 | E(IMPR)=133.626    E(VDW )=16.127     E(CDIH)=22.901     E(NOE )=32.109     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1695.278        E(kin)=836.490       temperature=1043.224   |
 | Etotal =858.788    grad(E)=96.088     E(BOND)=272.032    E(ANGL)=387.924    |
 | E(IMPR)=127.972    E(VDW )=14.830     E(CDIH)=23.596     E(NOE )=32.434     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1676.712        E(kin)=801.567       temperature=999.670    |
 | Etotal =875.145    grad(E)=98.083     E(BOND)=272.114    E(ANGL)=440.666    |
 | E(IMPR)=96.439     E(VDW )=13.779     E(CDIH)=19.184     E(NOE )=32.963     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1694.055        E(kin)=786.767       temperature=981.212    |
 | Etotal =907.288    grad(E)=100.192    E(BOND)=302.021    E(ANGL)=424.123    |
 | E(IMPR)=118.783    E(VDW )=13.554     E(CDIH)=24.569     E(NOE )=24.238     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1714.359        E(kin)=745.919       temperature=930.270    |
 | Etotal =968.439    grad(E)=98.580     E(BOND)=327.186    E(ANGL)=458.885    |
 | E(IMPR)=108.244    E(VDW )=13.288     E(CDIH)=29.776     E(NOE )=31.060     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1691.742        E(kin)=823.248       temperature=1026.709   |
 | Etotal =868.494    grad(E)=95.494     E(BOND)=296.896    E(ANGL)=418.167    |
 | E(IMPR)=104.703    E(VDW )=12.918     E(CDIH)=16.584     E(NOE )=19.226     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1681.285        E(kin)=803.253       temperature=1001.773   |
 | Etotal =878.032    grad(E)=96.621     E(BOND)=321.795    E(ANGL)=389.568    |
 | E(IMPR)=109.679    E(VDW )=12.783     E(CDIH)=14.854     E(NOE )=29.353     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1684.999        E(kin)=844.552       temperature=1053.279   |
 | Etotal =840.447    grad(E)=95.888     E(BOND)=285.778    E(ANGL)=402.680    |
 | E(IMPR)=103.600    E(VDW )=14.339     E(CDIH)=11.366     E(NOE )=22.684     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1693.847        E(kin)=809.009       temperature=1008.952   |
 | Etotal =884.838    grad(E)=97.611     E(BOND)=291.604    E(ANGL)=415.672    |
 | E(IMPR)=117.980    E(VDW )=15.516     E(CDIH)=7.614      E(NOE )=36.451     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1680.377        E(kin)=821.446       temperature=1024.462   |
 | Etotal =858.931    grad(E)=95.134     E(BOND)=277.539    E(ANGL)=432.093    |
 | E(IMPR)=95.576     E(VDW )=18.178     E(CDIH)=11.850     E(NOE )=23.696     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1699.599        E(kin)=791.120       temperature=986.642    |
 | Etotal =908.478    grad(E)=99.994     E(BOND)=292.515    E(ANGL)=415.366    |
 | E(IMPR)=132.054    E(VDW )=18.354     E(CDIH)=26.344     E(NOE )=23.845     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1698.590        E(kin)=856.812       temperature=1068.569   |
 | Etotal =841.778    grad(E)=95.440     E(BOND)=261.916    E(ANGL)=421.472    |
 | E(IMPR)=94.220     E(VDW )=17.275     E(CDIH)=26.010     E(NOE )=20.884     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1713.706        E(kin)=794.729       temperature=991.142    |
 | Etotal =918.977    grad(E)=100.109    E(BOND)=326.238    E(ANGL)=420.240    |
 | E(IMPR)=107.852    E(VDW )=16.314     E(CDIH)=21.393     E(NOE )=26.939     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1708.336        E(kin)=773.147       temperature=964.227    |
 | Etotal =935.189    grad(E)=102.582    E(BOND)=295.930    E(ANGL)=443.775    |
 | E(IMPR)=133.948    E(VDW )=17.768     E(CDIH)=18.884     E(NOE )=24.884     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1686.995        E(kin)=823.823       temperature=1027.427   |
 | Etotal =863.172    grad(E)=98.765     E(BOND)=287.593    E(ANGL)=402.205    |
 | E(IMPR)=105.969    E(VDW )=18.855     E(CDIH)=14.902     E(NOE )=33.648     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1685.063        E(kin)=844.502       temperature=1053.216   |
 | Etotal =840.561    grad(E)=96.236     E(BOND)=264.533    E(ANGL)=394.360    |
 | E(IMPR)=119.151    E(VDW )=20.981     E(CDIH)=14.353     E(NOE )=27.182     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1690.000        E(kin)=795.433       temperature=992.021    |
 | Etotal =894.566    grad(E)=102.173    E(BOND)=293.071    E(ANGL)=444.295    |
 | E(IMPR)=101.664    E(VDW )=22.611     E(CDIH)=15.867     E(NOE )=17.057     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1706.826        E(kin)=781.453       temperature=974.585    |
 | Etotal =925.373    grad(E)=102.155    E(BOND)=313.176    E(ANGL)=438.486    |
 | E(IMPR)=111.993    E(VDW )=21.105     E(CDIH)=17.881     E(NOE )=22.733     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1705.044        E(kin)=855.265       temperature=1066.640   |
 | Etotal =849.778    grad(E)=98.289     E(BOND)=278.860    E(ANGL)=403.963    |
 | E(IMPR)=108.606    E(VDW )=19.573     E(CDIH)=25.372     E(NOE )=13.404     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1727.564        E(kin)=797.941       temperature=995.148    |
 | Etotal =929.622    grad(E)=102.218    E(BOND)=314.987    E(ANGL)=432.778    |
 | E(IMPR)=115.574    E(VDW )=20.288     E(CDIH)=23.131     E(NOE )=22.864     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1715.092        E(kin)=807.337       temperature=1006.866   |
 | Etotal =907.755    grad(E)=104.305    E(BOND)=305.424    E(ANGL)=419.397    |
 | E(IMPR)=132.726    E(VDW )=20.817     E(CDIH)=17.147     E(NOE )=12.244     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1718.083        E(kin)=825.825       temperature=1029.924   |
 | Etotal =892.257    grad(E)=98.249     E(BOND)=304.863    E(ANGL)=415.110    |
 | E(IMPR)=101.588    E(VDW )=21.022     E(CDIH)=19.259     E(NOE )=30.415     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1702.561        E(kin)=796.192       temperature=992.966    |
 | Etotal =906.369    grad(E)=100.959    E(BOND)=362.576    E(ANGL)=389.820    |
 | E(IMPR)=99.213     E(VDW )=20.168     E(CDIH)=16.954     E(NOE )=17.639     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1736.532        E(kin)=797.166       temperature=994.181    |
 | Etotal =939.366    grad(E)=104.767    E(BOND)=306.274    E(ANGL)=442.337    |
 | E(IMPR)=128.029    E(VDW )=21.144     E(CDIH)=14.957     E(NOE )=26.626     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1721.055        E(kin)=819.196       temperature=1021.656   |
 | Etotal =901.859    grad(E)=101.723    E(BOND)=240.974    E(ANGL)=461.406    |
 | E(IMPR)=133.106    E(VDW )=23.048     E(CDIH)=22.418     E(NOE )=20.906     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1691.855        E(kin)=783.073       temperature=976.606    |
 | Etotal =908.781    grad(E)=99.873     E(BOND)=293.276    E(ANGL)=444.591    |
 | E(IMPR)=113.505    E(VDW )=23.351     E(CDIH)=19.288     E(NOE )=14.770     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1713.028        E(kin)=771.670       temperature=962.384    |
 | Etotal =941.358    grad(E)=100.020    E(BOND)=295.101    E(ANGL)=460.544    |
 | E(IMPR)=121.764    E(VDW )=22.985     E(CDIH)=20.392     E(NOE )=20.572     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1726.684        E(kin)=769.840       temperature=960.102    |
 | Etotal =956.844    grad(E)=106.954    E(BOND)=312.880    E(ANGL)=448.048    |
 | E(IMPR)=137.363    E(VDW )=23.224     E(CDIH)=18.279     E(NOE )=17.050     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1694.833        E(kin)=832.660       temperature=1038.447   |
 | Etotal =862.173    grad(E)=98.192     E(BOND)=330.891    E(ANGL)=378.464    |
 | E(IMPR)=95.795     E(VDW )=23.175     E(CDIH)=17.542     E(NOE )=16.306     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1696.988        E(kin)=794.750       temperature=991.168    |
 | Etotal =902.239    grad(E)=103.551    E(BOND)=314.562    E(ANGL)=415.284    |
 | E(IMPR)=121.657    E(VDW )=23.631     E(CDIH)=12.425     E(NOE )=14.679     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1689.606        E(kin)=792.886       temperature=988.844    |
 | Etotal =896.719    grad(E)=99.042     E(BOND)=321.270    E(ANGL)=436.927    |
 | E(IMPR)=86.463     E(VDW )=25.357     E(CDIH)=13.416     E(NOE )=13.287     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1700.652        E(kin)=749.092       temperature=934.226    |
 | Etotal =951.560    grad(E)=101.037    E(BOND)=353.984    E(ANGL)=436.867    |
 | E(IMPR)=103.858    E(VDW )=27.464     E(CDIH)=12.517     E(NOE )=16.870     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1721.092        E(kin)=786.027       temperature=980.289    |
 | Etotal =935.065    grad(E)=106.109    E(BOND)=321.918    E(ANGL)=430.783    |
 | E(IMPR)=126.667    E(VDW )=29.106     E(CDIH)=13.615     E(NOE )=12.976     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1699.294        E(kin)=777.386       temperature=969.513    |
 | Etotal =921.907    grad(E)=101.072    E(BOND)=328.375    E(ANGL)=431.976    |
 | E(IMPR)=109.055    E(VDW )=29.969     E(CDIH)=15.067     E(NOE )=7.464      |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1713.685        E(kin)=766.807       temperature=956.319    |
 | Etotal =946.879    grad(E)=105.483    E(BOND)=332.472    E(ANGL)=442.925    |
 | E(IMPR)=103.625    E(VDW )=29.064     E(CDIH)=15.570     E(NOE )=23.223     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1723.677        E(kin)=840.003       temperature=1047.605   |
 | Etotal =883.675    grad(E)=103.215    E(BOND)=271.322    E(ANGL)=420.141    |
 | E(IMPR)=125.651    E(VDW )=30.256     E(CDIH)=10.511     E(NOE )=25.793     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1702.259        E(kin)=879.047       temperature=1096.299   |
 | Etotal =823.212    grad(E)=96.092     E(BOND)=297.376    E(ANGL)=370.204    |
 | E(IMPR)=96.000     E(VDW )=29.809     E(CDIH)=10.528     E(NOE )=19.296     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1706.333        E(kin)=742.936       temperature=926.549    |
 | Etotal =963.397    grad(E)=107.295    E(BOND)=321.129    E(ANGL)=450.091    |
 | E(IMPR)=128.147    E(VDW )=26.788     E(CDIH)=15.089     E(NOE )=22.153     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1720.523        E(kin)=804.460       temperature=1003.278   |
 | Etotal =916.063    grad(E)=105.580    E(BOND)=299.985    E(ANGL)=432.011    |
 | E(IMPR)=127.005    E(VDW )=26.238     E(CDIH)=13.524     E(NOE )=17.301     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1706.375        E(kin)=836.248       temperature=1042.922   |
 | Etotal =870.127    grad(E)=97.569     E(BOND)=297.371    E(ANGL)=388.168    |
 | E(IMPR)=126.641    E(VDW )=23.039     E(CDIH)=9.223      E(NOE )=25.686     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1732.251        E(kin)=807.494       temperature=1007.061   |
 | Etotal =924.757    grad(E)=108.805    E(BOND)=299.405    E(ANGL)=435.062    |
 | E(IMPR)=131.108    E(VDW )=21.569     E(CDIH)=14.229     E(NOE )=23.384     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1730.498        E(kin)=789.679       temperature=984.844    |
 | Etotal =940.819    grad(E)=109.288    E(BOND)=336.924    E(ANGL)=414.109    |
 | E(IMPR)=133.119    E(VDW )=17.178     E(CDIH)=17.507     E(NOE )=21.983     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1720.939        E(kin)=780.341       temperature=973.198    |
 | Etotal =940.598    grad(E)=108.210    E(BOND)=288.776    E(ANGL)=459.076    |
 | E(IMPR)=136.736    E(VDW )=15.630     E(CDIH)=17.886     E(NOE )=22.493     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1702.920        E(kin)=786.964       temperature=981.458    |
 | Etotal =915.956    grad(E)=106.790    E(BOND)=326.357    E(ANGL)=406.458    |
 | E(IMPR)=125.944    E(VDW )=14.128     E(CDIH)=18.552     E(NOE )=24.517     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1705.706        E(kin)=807.694       temperature=1007.311   |
 | Etotal =898.012    grad(E)=104.466    E(BOND)=324.216    E(ANGL)=400.343    |
 | E(IMPR)=121.027    E(VDW )=14.351     E(CDIH)=16.889     E(NOE )=21.186     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1696.509        E(kin)=830.231       temperature=1035.419   |
 | Etotal =866.278    grad(E)=98.108     E(BOND)=348.691    E(ANGL)=368.160    |
 | E(IMPR)=99.470     E(VDW )=13.925     E(CDIH)=20.653     E(NOE )=15.379     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1691.709        E(kin)=814.053       temperature=1015.242   |
 | Etotal =877.656    grad(E)=104.037    E(BOND)=299.663    E(ANGL)=404.596    |
 | E(IMPR)=116.335    E(VDW )=15.862     E(CDIH)=16.734     E(NOE )=24.467     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1705.895        E(kin)=835.678       temperature=1042.212   |
 | Etotal =870.217    grad(E)=100.838    E(BOND)=331.133    E(ANGL)=370.926    |
 | E(IMPR)=119.195    E(VDW )=17.430     E(CDIH)=10.870     E(NOE )=20.663     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1693.321        E(kin)=788.810       temperature=983.760    |
 | Etotal =904.511    grad(E)=100.639    E(BOND)=321.267    E(ANGL)=404.135    |
 | E(IMPR)=126.246    E(VDW )=20.419     E(CDIH)=9.445      E(NOE )=23.000     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1719.101        E(kin)=824.830       temperature=1028.682   |
 | Etotal =894.271    grad(E)=99.266     E(BOND)=294.150    E(ANGL)=448.346    |
 | E(IMPR)=86.646     E(VDW )=23.135     E(CDIH)=19.631     E(NOE )=22.364     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1706.182        E(kin)=774.702       temperature=966.166    |
 | Etotal =931.480    grad(E)=101.577    E(BOND)=322.245    E(ANGL)=456.288    |
 | E(IMPR)=98.745     E(VDW )=23.819     E(CDIH)=12.608     E(NOE )=17.774     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1688.986        E(kin)=847.608       temperature=1057.090   |
 | Etotal =841.378    grad(E)=93.045     E(BOND)=270.301    E(ANGL)=428.654    |
 | E(IMPR)=72.769     E(VDW )=24.529     E(CDIH)=14.631     E(NOE )=30.494     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1726.432        E(kin)=777.210       temperature=969.293    |
 | Etotal =949.222    grad(E)=105.785    E(BOND)=324.856    E(ANGL)=468.367    |
 | E(IMPR)=82.960     E(VDW )=25.612     E(CDIH)=19.138     E(NOE )=28.289     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1714.071        E(kin)=812.783       temperature=1013.658   |
 | Etotal =901.288    grad(E)=99.247     E(BOND)=296.300    E(ANGL)=465.849    |
 | E(IMPR)=81.788     E(VDW )=27.188     E(CDIH)=16.032     E(NOE )=14.131     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1717.489        E(kin)=804.538       temperature=1003.375   |
 | Etotal =912.952    grad(E)=99.959     E(BOND)=349.239    E(ANGL)=424.120    |
 | E(IMPR)=72.051     E(VDW )=27.045     E(CDIH)=13.902     E(NOE )=26.595     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1717.129        E(kin)=792.897       temperature=988.858    |
 | Etotal =924.231    grad(E)=103.122    E(BOND)=313.893    E(ANGL)=421.981    |
 | E(IMPR)=129.102    E(VDW )=26.357     E(CDIH)=9.801      E(NOE )=23.097     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1724.276        E(kin)=786.074       temperature=980.347    |
 | Etotal =938.203    grad(E)=102.267    E(BOND)=315.640    E(ANGL)=461.878    |
 | E(IMPR)=94.912     E(VDW )=25.709     E(CDIH)=12.744     E(NOE )=27.320     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1724.612        E(kin)=798.418       temperature=995.743    |
 | Etotal =926.193    grad(E)=101.698    E(BOND)=299.053    E(ANGL)=463.820    |
 | E(IMPR)=101.428    E(VDW )=23.685     E(CDIH)=13.846     E(NOE )=24.361     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1708.182        E(kin)=802.280       temperature=1000.559   |
 | Etotal =905.902    grad(E)=97.446     E(BOND)=348.793    E(ANGL)=403.952    |
 | E(IMPR)=91.279     E(VDW )=22.314     E(CDIH)=14.282     E(NOE )=25.283     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1709.780        E(kin)=817.773       temperature=1019.881   |
 | Etotal =892.007    grad(E)=97.696     E(BOND)=315.962    E(ANGL)=422.771    |
 | E(IMPR)=88.773     E(VDW )=21.999     E(CDIH)=16.785     E(NOE )=25.716     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1692.563        E(kin)=806.219       temperature=1005.472   |
 | Etotal =886.344    grad(E)=97.584     E(BOND)=284.591    E(ANGL)=449.918    |
 | E(IMPR)=100.425    E(VDW )=21.717     E(CDIH)=17.912     E(NOE )=11.781     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1717.957        E(kin)=803.556       temperature=1002.150   |
 | Etotal =914.401    grad(E)=101.177    E(BOND)=336.308    E(ANGL)=407.596    |
 | E(IMPR)=99.450     E(VDW )=20.897     E(CDIH)=21.108     E(NOE )=29.042     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1716.631        E(kin)=827.352       temperature=1031.828   |
 | Etotal =889.279    grad(E)=99.896     E(BOND)=322.326    E(ANGL)=429.016    |
 | E(IMPR)=77.196     E(VDW )=18.841     E(CDIH)=18.376     E(NOE )=23.523     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1721.450        E(kin)=835.120       temperature=1041.515   |
 | Etotal =886.330    grad(E)=99.103     E(BOND)=325.496    E(ANGL)=405.455    |
 | E(IMPR)=96.150     E(VDW )=17.847     E(CDIH)=18.874     E(NOE )=22.508     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2412.716        E(kin)=804.076       temperature=1002.799   |
 | Etotal =1608.640   grad(E)=113.201    E(BOND)=323.575    E(ANGL)=448.085    |
 | E(IMPR)=104.266    E(VDW )=11.055     E(CDIH)=705.143    E(NOE )=16.516     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1591.023        E(kin)=765.963       temperature=955.267    |
 | Etotal =825.060    grad(E)=81.713     E(BOND)=218.278    E(ANGL)=368.134    |
 | E(IMPR)=77.932     E(VDW )=9.894      E(CDIH)=41.704     E(NOE )=109.119    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00554     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1594.248        E(kin)=765.963       temperature=955.267    |
 | Etotal =828.285    grad(E)=81.714     E(BOND)=218.278    E(ANGL)=368.134    |
 | E(IMPR)=77.932     E(VDW )=13.119     E(CDIH)=41.704     E(NOE )=109.119    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1554.241        E(kin)=712.581       temperature=888.692    |
 | Etotal =841.659    grad(E)=88.679     E(BOND)=262.416    E(ANGL)=325.001    |
 | E(IMPR)=80.656     E(VDW )=12.363     E(CDIH)=90.355     E(NOE )=70.868     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987435     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1558.160        E(kin)=712.581       temperature=888.692    |
 | Etotal =845.579    grad(E)=88.682     E(BOND)=262.416    E(ANGL)=325.001    |
 | E(IMPR)=80.656     E(VDW )=16.283     E(CDIH)=90.355     E(NOE )=70.868     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1458.372        E(kin)=678.799       temperature=846.561    |
 | Etotal =779.573    grad(E)=86.728     E(BOND)=222.894    E(ANGL)=343.991    |
 | E(IMPR)=82.955     E(VDW )=21.284     E(CDIH)=35.354     E(NOE )=73.094     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995954     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1465.686        E(kin)=678.799       temperature=846.561    |
 | Etotal =786.887    grad(E)=86.726     E(BOND)=222.894    E(ANGL)=343.991    |
 | E(IMPR)=82.955     E(VDW )=28.598     E(CDIH)=35.354     E(NOE )=73.094     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1379.697        E(kin)=655.403       temperature=817.382    |
 | Etotal =724.294    grad(E)=83.907     E(BOND)=180.540    E(ANGL)=315.790    |
 | E(IMPR)=101.324    E(VDW )=25.749     E(CDIH)=53.651     E(NOE )=47.240     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02173     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1388.167        E(kin)=655.403       temperature=817.382    |
 | Etotal =732.764    grad(E)=83.912     E(BOND)=180.540    E(ANGL)=315.790    |
 | E(IMPR)=101.324    E(VDW )=34.219     E(CDIH)=53.651     E(NOE )=47.240     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1300.290        E(kin)=604.679       temperature=754.122    |
 | Etotal =695.611    grad(E)=77.775     E(BOND)=192.702    E(ANGL)=326.263    |
 | E(IMPR)=64.907     E(VDW )=22.615     E(CDIH)=16.909     E(NOE )=72.215     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00550     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1307.340        E(kin)=604.679       temperature=754.122    |
 | Etotal =702.661    grad(E)=77.776     E(BOND)=192.702    E(ANGL)=326.263    |
 | E(IMPR)=64.907     E(VDW )=29.665     E(CDIH)=16.909     E(NOE )=72.215     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1219.002        E(kin)=576.773       temperature=719.319    |
 | Etotal =642.229    grad(E)=73.551     E(BOND)=188.428    E(ANGL)=259.766    |
 | E(IMPR)=84.231     E(VDW )=30.503     E(CDIH)=19.936     E(NOE )=59.365     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02760     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1228.747        E(kin)=576.773       temperature=719.319    |
 | Etotal =651.974    grad(E)=73.553     E(BOND)=188.428    E(ANGL)=259.766    |
 | E(IMPR)=84.231     E(VDW )=40.248     E(CDIH)=19.936     E(NOE )=59.365     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1180.879        E(kin)=507.549       temperature=632.987    |
 | Etotal =673.330    grad(E)=77.797     E(BOND)=175.233    E(ANGL)=292.926    |
 | E(IMPR)=85.797     E(VDW )=27.009     E(CDIH)=41.214     E(NOE )=51.150     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973826     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1188.331        E(kin)=507.549       temperature=632.987    |
 | Etotal =680.782    grad(E)=77.801     E(BOND)=175.233    E(ANGL)=292.926    |
 | E(IMPR)=85.797     E(VDW )=34.462     E(CDIH)=41.214     E(NOE )=51.150     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1066.932        E(kin)=471.136       temperature=587.574    |
 | Etotal =595.797    grad(E)=74.754     E(BOND)=178.543    E(ANGL)=240.237    |
 | E(IMPR)=67.160     E(VDW )=21.338     E(CDIH)=34.393     E(NOE )=54.126     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.979291     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1072.241        E(kin)=471.136       temperature=587.574    |
 | Etotal =601.106    grad(E)=74.757     E(BOND)=178.543    E(ANGL)=240.237    |
 | E(IMPR)=67.160     E(VDW )=26.647     E(CDIH)=34.393     E(NOE )=54.126     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1031.801        E(kin)=467.841       temperature=583.465    |
 | Etotal =563.960    grad(E)=67.960     E(BOND)=149.631    E(ANGL)=228.314    |
 | E(IMPR)=57.145     E(VDW )=29.717     E(CDIH)=48.571     E(NOE )=50.583     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06085     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1039.661        E(kin)=467.841       temperature=583.465    |
 | Etotal =571.821    grad(E)=67.968     E(BOND)=149.631    E(ANGL)=228.314    |
 | E(IMPR)=57.145     E(VDW )=37.577     E(CDIH)=48.571     E(NOE )=50.583     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=924.390         E(kin)=387.637       temperature=483.440    |
 | Etotal =536.752    grad(E)=65.414     E(BOND)=141.394    E(ANGL)=239.078    |
 | E(IMPR)=47.944     E(VDW )=25.458     E(CDIH)=28.983     E(NOE )=53.897     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.966879     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=930.014         E(kin)=387.637       temperature=483.440    |
 | Etotal =542.377    grad(E)=65.430     E(BOND)=141.394    E(ANGL)=239.078    |
 | E(IMPR)=47.944     E(VDW )=31.082     E(CDIH)=28.983     E(NOE )=53.897     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=846.945         E(kin)=367.271       temperature=458.041    |
 | Etotal =479.674    grad(E)=63.241     E(BOND)=131.028    E(ANGL)=196.916    |
 | E(IMPR)=47.371     E(VDW )=25.083     E(CDIH)=21.170     E(NOE )=58.106     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01787     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=852.072         E(kin)=367.271       temperature=458.041    |
 | Etotal =484.801    grad(E)=63.244     E(BOND)=131.028    E(ANGL)=196.916    |
 | E(IMPR)=47.371     E(VDW )=30.210     E(CDIH)=21.170     E(NOE )=58.106     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=776.576         E(kin)=333.908       temperature=416.431    |
 | Etotal =442.668    grad(E)=61.356     E(BOND)=118.254    E(ANGL)=176.454    |
 | E(IMPR)=45.578     E(VDW )=23.858     E(CDIH)=11.931     E(NOE )=66.594     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04108     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=780.829         E(kin)=333.908       temperature=416.431    |
 | Etotal =446.922    grad(E)=61.357     E(BOND)=118.254    E(ANGL)=176.454    |
 | E(IMPR)=45.578     E(VDW )=28.112     E(CDIH)=11.931     E(NOE )=66.594     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=682.049         E(kin)=289.696       temperature=361.292    |
 | Etotal =392.354    grad(E)=56.383     E(BOND)=94.574     E(ANGL)=167.212    |
 | E(IMPR)=35.863     E(VDW )=24.770     E(CDIH)=12.877     E(NOE )=57.058     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03226     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=685.433         E(kin)=289.696       temperature=361.292    |
 | Etotal =395.738    grad(E)=56.393     E(BOND)=94.574     E(ANGL)=167.212    |
 | E(IMPR)=35.863     E(VDW )=28.155     E(CDIH)=12.877     E(NOE )=57.058     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=609.828         E(kin)=223.380       temperature=278.588    |
 | Etotal =386.448    grad(E)=56.129     E(BOND)=100.221    E(ANGL)=142.261    |
 | E(IMPR)=42.182     E(VDW )=18.415     E(CDIH)=28.847     E(NOE )=54.522     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.928625     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=610.789         E(kin)=223.380       temperature=278.588    |
 | Etotal =387.409    grad(E)=56.179     E(BOND)=100.221    E(ANGL)=142.261    |
 | E(IMPR)=42.182     E(VDW )=19.376     E(CDIH)=28.847     E(NOE )=54.522     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=509.740         E(kin)=198.303       temperature=247.312    |
 | Etotal =311.437    grad(E)=49.209     E(BOND)=65.462     E(ANGL)=121.487    |
 | E(IMPR)=33.000     E(VDW )=20.224     E(CDIH)=24.824     E(NOE )=46.441     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989248     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=513.150         E(kin)=198.303       temperature=247.312    |
 | Etotal =314.848    grad(E)=49.231     E(BOND)=65.462     E(ANGL)=121.487    |
 | E(IMPR)=33.000     E(VDW )=23.634     E(CDIH)=24.824     E(NOE )=46.441     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=440.699         E(kin)=164.550       temperature=205.218    |
 | Etotal =276.149    grad(E)=45.985     E(BOND)=66.407     E(ANGL)=88.782     |
 | E(IMPR)=31.576     E(VDW )=15.759     E(CDIH)=24.799     E(NOE )=48.826     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02609     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=442.611         E(kin)=164.550       temperature=205.218    |
 | Etotal =278.060    grad(E)=46.044     E(BOND)=66.407     E(ANGL)=88.782     |
 | E(IMPR)=31.576     E(VDW )=17.671     E(CDIH)=24.799     E(NOE )=48.826     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=355.803         E(kin)=121.943       temperature=152.081    |
 | Etotal =233.860    grad(E)=38.496     E(BOND)=52.292     E(ANGL)=74.551     |
 | E(IMPR)=21.380     E(VDW )=10.208     E(CDIH)=28.526     E(NOE )=46.903     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01387     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=355.203         E(kin)=121.943       temperature=152.081    |
 | Etotal =233.260    grad(E)=38.490     E(BOND)=52.292     E(ANGL)=74.551     |
 | E(IMPR)=21.380     E(VDW )=9.608      E(CDIH)=28.526     E(NOE )=46.903     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=269.440         E(kin)=80.937        temperature=100.940    |
 | Etotal =188.503    grad(E)=31.701     E(BOND)=35.761     E(ANGL)=52.046     |
 | E(IMPR)=13.210     E(VDW )=7.878      E(CDIH)=24.281     E(NOE )=55.327     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00940     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =132.568    grad(E)=3.406      E(BOND)=4.900      E(ANGL)=18.909     |
 | E(IMPR)=3.500      E(VDW )=28.742     E(CDIH)=23.371     E(NOE )=53.146     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =126.844    grad(E)=1.706      E(BOND)=4.243      E(ANGL)=19.142     |
 | E(IMPR)=2.896      E(VDW )=23.468     E(CDIH)=24.004     E(NOE )=53.091     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =124.448    grad(E)=1.485      E(BOND)=4.634      E(ANGL)=19.074     |
 | E(IMPR)=2.738      E(VDW )=21.717     E(CDIH)=24.335     E(NOE )=51.951     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.619    grad(E)=1.491      E(BOND)=4.609      E(ANGL)=18.362     |
 | E(IMPR)=2.527      E(VDW )=21.329     E(CDIH)=24.248     E(NOE )=51.545     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.381    grad(E)=1.078      E(BOND)=4.282      E(ANGL)=17.387     |
 | E(IMPR)=2.512      E(VDW )=21.177     E(CDIH)=24.370     E(NOE )=51.652     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.609    grad(E)=1.098      E(BOND)=4.204      E(ANGL)=17.285     |
 | E(IMPR)=2.452      E(VDW )=20.986     E(CDIH)=23.570     E(NOE )=52.113     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.092    grad(E)=0.810      E(BOND)=4.062      E(ANGL)=17.324     |
 | E(IMPR)=2.402      E(VDW )=20.947     E(CDIH)=23.235     E(NOE )=52.123     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.578    grad(E)=0.743      E(BOND)=4.041      E(ANGL)=17.442     |
 | E(IMPR)=2.487      E(VDW )=20.452     E(CDIH)=23.211     E(NOE )=51.946     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.105    grad(E)=0.726      E(BOND)=3.886      E(ANGL)=17.579     |
 | E(IMPR)=2.310      E(VDW )=20.381     E(CDIH)=22.990     E(NOE )=51.959     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.651    grad(E)=0.720      E(BOND)=3.982      E(ANGL)=17.878     |
 | E(IMPR)=2.375      E(VDW )=20.133     E(CDIH)=22.902     E(NOE )=51.380     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.263    grad(E)=0.764      E(BOND)=4.023      E(ANGL)=17.755     |
 | E(IMPR)=2.332      E(VDW )=19.961     E(CDIH)=22.777     E(NOE )=51.415     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.705    grad(E)=0.978      E(BOND)=3.862      E(ANGL)=17.446     |
 | E(IMPR)=2.333      E(VDW )=19.596     E(CDIH)=22.496     E(NOE )=51.971     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.315    grad(E)=0.658      E(BOND)=3.898      E(ANGL)=17.330     |
 | E(IMPR)=2.262      E(VDW )=19.498     E(CDIH)=22.218     E(NOE )=52.109     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.783    grad(E)=0.976      E(BOND)=3.989      E(ANGL)=17.214     |
 | E(IMPR)=2.210      E(VDW )=19.545     E(CDIH)=21.934     E(NOE )=51.890     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.255    grad(E)=0.779      E(BOND)=4.023      E(ANGL)=17.431     |
 | E(IMPR)=2.256      E(VDW )=19.028     E(CDIH)=21.900     E(NOE )=51.618     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.953    grad(E)=0.444      E(BOND)=3.805      E(ANGL)=17.483     |
 | E(IMPR)=2.316      E(VDW )=18.755     E(CDIH)=22.073     E(NOE )=51.521     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.681    grad(E)=0.507      E(BOND)=3.786      E(ANGL)=17.505     |
 | E(IMPR)=2.403      E(VDW )=18.685     E(CDIH)=22.107     E(NOE )=51.194     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.442    grad(E)=0.407      E(BOND)=3.720      E(ANGL)=17.328     |
 | E(IMPR)=2.347      E(VDW )=18.423     E(CDIH)=22.059     E(NOE )=51.565     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.181    grad(E)=0.667      E(BOND)=3.865      E(ANGL)=17.072     |
 | E(IMPR)=2.326      E(VDW )=17.902     E(CDIH)=22.167     E(NOE )=51.848     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.937    grad(E)=0.431      E(BOND)=3.922      E(ANGL)=17.033     |
 | E(IMPR)=2.311      E(VDW )=17.820     E(CDIH)=22.526     E(NOE )=51.325     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.822    grad(E)=0.366      E(BOND)=3.887      E(ANGL)=17.064     |
 | E(IMPR)=2.321      E(VDW )=17.885     E(CDIH)=22.778     E(NOE )=50.887     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.744    grad(E)=0.306      E(BOND)=3.792      E(ANGL)=17.164     |
 | E(IMPR)=2.348      E(VDW )=17.784     E(CDIH)=22.832     E(NOE )=50.824     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.661    grad(E)=0.344      E(BOND)=3.728      E(ANGL)=17.247     |
 | E(IMPR)=2.316      E(VDW )=17.571     E(CDIH)=22.829     E(NOE )=50.970     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.556    grad(E)=0.263      E(BOND)=3.720      E(ANGL)=17.339     |
 | E(IMPR)=2.316      E(VDW )=17.423     E(CDIH)=22.792     E(NOE )=50.966     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.448    grad(E)=0.396      E(BOND)=3.810      E(ANGL)=17.406     |
 | E(IMPR)=2.347      E(VDW )=17.183     E(CDIH)=22.835     E(NOE )=50.868     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.326    grad(E)=0.285      E(BOND)=3.737      E(ANGL)=17.303     |
 | E(IMPR)=2.331      E(VDW )=16.852     E(CDIH)=22.980     E(NOE )=51.125     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.249    grad(E)=0.343      E(BOND)=3.771      E(ANGL)=17.097     |
 | E(IMPR)=2.340      E(VDW )=16.775     E(CDIH)=22.963     E(NOE )=51.303     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.173    grad(E)=0.335      E(BOND)=3.735      E(ANGL)=16.936     |
 | E(IMPR)=2.308      E(VDW )=16.755     E(CDIH)=23.073     E(NOE )=51.366     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.118    grad(E)=0.287      E(BOND)=3.679      E(ANGL)=16.890     |
 | E(IMPR)=2.306      E(VDW )=16.634     E(CDIH)=23.146     E(NOE )=51.464     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.054    grad(E)=0.214      E(BOND)=3.726      E(ANGL)=16.938     |
 | E(IMPR)=2.299      E(VDW )=16.482     E(CDIH)=23.155     E(NOE )=51.455     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.016    grad(E)=0.248      E(BOND)=3.743      E(ANGL)=16.962     |
 | E(IMPR)=2.327      E(VDW )=16.456     E(CDIH)=23.153     E(NOE )=51.375     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.971    grad(E)=0.206      E(BOND)=3.776      E(ANGL)=17.030     |
 | E(IMPR)=2.319      E(VDW )=16.463     E(CDIH)=23.059     E(NOE )=51.324     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.924    grad(E)=0.281      E(BOND)=3.741      E(ANGL)=16.927     |
 | E(IMPR)=2.355      E(VDW )=16.560     E(CDIH)=23.066     E(NOE )=51.275     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.856    grad(E)=0.264      E(BOND)=3.746      E(ANGL)=16.843     |
 | E(IMPR)=2.359      E(VDW )=16.610     E(CDIH)=23.110     E(NOE )=51.188     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.791    grad(E)=0.283      E(BOND)=3.737      E(ANGL)=16.859     |
 | E(IMPR)=2.332      E(VDW )=16.638     E(CDIH)=23.075     E(NOE )=51.150     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.729    grad(E)=0.296      E(BOND)=3.739      E(ANGL)=16.933     |
 | E(IMPR)=2.340      E(VDW )=16.575     E(CDIH)=23.169     E(NOE )=50.973     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.672    grad(E)=0.277      E(BOND)=3.775      E(ANGL)=17.086     |
 | E(IMPR)=2.366      E(VDW )=16.605     E(CDIH)=23.192     E(NOE )=50.649     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.626    grad(E)=0.174      E(BOND)=3.786      E(ANGL)=17.140     |
 | E(IMPR)=2.356      E(VDW )=16.657     E(CDIH)=23.077     E(NOE )=50.610     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.585    grad(E)=0.241      E(BOND)=3.718      E(ANGL)=17.120     |
 | E(IMPR)=2.354      E(VDW )=16.715     E(CDIH)=22.871     E(NOE )=50.806     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.545    grad(E)=0.174      E(BOND)=3.729      E(ANGL)=17.211     |
 | E(IMPR)=2.353      E(VDW )=16.801     E(CDIH)=22.759     E(NOE )=50.691     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   5.911 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -0.911  E(NOE)=  33.049

 NOEPRI: RMS diff. =   0.075,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.075,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.746924E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -50.425  Energy=    0.028 C=    1.000 Equil=  -70.065 Delta=   -9.640
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
      7    SER  N   
 Dihedral=  165.279  Energy=    0.019 C=    1.000 Equil=  147.356 Delta=   -7.923
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=   -7.780  Energy=    0.060 C=    1.000 Equil=  -31.762 Delta=  -13.982
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   3.945
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    3.94533     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.370271E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.477
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.477309     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.329
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.328675     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_48.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_48.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    49.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  503448491.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.12915      0.00007     -0.16822
         ang. mom. [amu A/ps]  : -15681.92129  -3833.63329  63970.67603
         kin. ener. [Kcal/mol] :      1.44586
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1564.761        E(kin)=785.233       temperature=979.299    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1974.697        E(kin)=796.007       temperature=992.736    |
 | Etotal =1178.690   grad(E)=59.948     E(BOND)=227.365    E(ANGL)=420.526    |
 | E(IMPR)=100.368    E(VDW )=11.690     E(CDIH)=138.440    E(NOE )=280.301    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1799.037        E(kin)=862.695       temperature=1075.905   |
 | Etotal =936.342    grad(E)=55.201     E(BOND)=188.523    E(ANGL)=339.591    |
 | E(IMPR)=74.441     E(VDW )=14.508     E(CDIH)=93.787     E(NOE )=225.492    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1745.528        E(kin)=818.471       temperature=1020.752   |
 | Etotal =927.057    grad(E)=56.099     E(BOND)=179.104    E(ANGL)=335.942    |
 | E(IMPR)=87.988     E(VDW )=15.876     E(CDIH)=91.751     E(NOE )=216.397    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1687.847        E(kin)=808.861       temperature=1008.767   |
 | Etotal =878.985    grad(E)=55.363     E(BOND)=191.067    E(ANGL)=301.575    |
 | E(IMPR)=93.733     E(VDW )=16.094     E(CDIH)=88.663     E(NOE )=187.853    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1728.066        E(kin)=811.932       temperature=1012.596   |
 | Etotal =916.134    grad(E)=55.509     E(BOND)=186.550    E(ANGL)=339.260    |
 | E(IMPR)=98.298     E(VDW )=17.388     E(CDIH)=81.130     E(NOE )=193.508    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1683.589        E(kin)=806.142       temperature=1005.375   |
 | Etotal =877.447    grad(E)=57.676     E(BOND)=204.307    E(ANGL)=347.559    |
 | E(IMPR)=90.939     E(VDW )=16.661     E(CDIH)=77.622     E(NOE )=140.360    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1647.277        E(kin)=784.358       temperature=978.207    |
 | Etotal =862.919    grad(E)=56.811     E(BOND)=221.864    E(ANGL)=343.794    |
 | E(IMPR)=77.518     E(VDW )=15.660     E(CDIH)=72.627     E(NOE )=131.458    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1660.249        E(kin)=786.791       temperature=981.243    |
 | Etotal =873.457    grad(E)=56.999     E(BOND)=210.951    E(ANGL)=326.494    |
 | E(IMPR)=88.833     E(VDW )=15.087     E(CDIH)=87.630     E(NOE )=144.462    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1576.297        E(kin)=814.947       temperature=1016.357   |
 | Etotal =761.350    grad(E)=53.118     E(BOND)=171.121    E(ANGL)=330.640    |
 | E(IMPR)=76.212     E(VDW )=15.361     E(CDIH)=76.728     E(NOE )=91.288     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1565.994        E(kin)=750.140       temperature=935.533    |
 | Etotal =815.854    grad(E)=57.300     E(BOND)=204.099    E(ANGL)=372.604    |
 | E(IMPR)=96.010     E(VDW )=19.168     E(CDIH)=81.821     E(NOE )=42.151     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1527.044        E(kin)=809.952       temperature=1010.128   |
 | Etotal =717.091    grad(E)=51.882     E(BOND)=181.755    E(ANGL)=330.746    |
 | E(IMPR)=91.380     E(VDW )=17.452     E(CDIH)=72.724     E(NOE )=23.035     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1527.341        E(kin)=760.249       temperature=948.141    |
 | Etotal =767.092    grad(E)=55.642     E(BOND)=201.941    E(ANGL)=336.948    |
 | E(IMPR)=83.511     E(VDW )=20.454     E(CDIH)=84.145     E(NOE )=40.093     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1504.627        E(kin)=770.391       temperature=960.789    |
 | Etotal =734.236    grad(E)=52.707     E(BOND)=172.956    E(ANGL)=344.261    |
 | E(IMPR)=101.385    E(VDW )=21.888     E(CDIH)=66.719     E(NOE )=27.027     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1556.266        E(kin)=803.753       temperature=1002.397   |
 | Etotal =752.512    grad(E)=50.370     E(BOND)=156.969    E(ANGL)=374.485    |
 | E(IMPR)=91.261     E(VDW )=19.547     E(CDIH)=76.907     E(NOE )=33.344     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1521.692        E(kin)=800.869       temperature=998.799    |
 | Etotal =720.823    grad(E)=54.075     E(BOND)=176.768    E(ANGL)=320.968    |
 | E(IMPR)=94.663     E(VDW )=17.457     E(CDIH)=73.111     E(NOE )=37.855     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1527.824        E(kin)=839.838       temperature=1047.400   |
 | Etotal =687.986    grad(E)=52.323     E(BOND)=173.459    E(ANGL)=315.043    |
 | E(IMPR)=89.620     E(VDW )=16.462     E(CDIH)=68.762     E(NOE )=24.640     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1540.501        E(kin)=823.949       temperature=1027.584   |
 | Etotal =716.552    grad(E)=52.953     E(BOND)=190.106    E(ANGL)=314.448    |
 | E(IMPR)=90.962     E(VDW )=17.959     E(CDIH)=81.089     E(NOE )=21.988     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1530.260        E(kin)=757.287       temperature=944.446    |
 | Etotal =772.973    grad(E)=52.960     E(BOND)=186.279    E(ANGL)=359.529    |
 | E(IMPR)=84.578     E(VDW )=19.904     E(CDIH)=100.554    E(NOE )=22.129     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1593.878        E(kin)=775.277       temperature=966.883    |
 | Etotal =818.600    grad(E)=53.643     E(BOND)=217.665    E(ANGL)=363.022    |
 | E(IMPR)=92.603     E(VDW )=25.970     E(CDIH)=83.405     E(NOE )=35.935     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1552.818        E(kin)=804.569       temperature=1003.414   |
 | Etotal =748.249    grad(E)=53.197     E(BOND)=203.352    E(ANGL)=353.391    |
 | E(IMPR)=64.149     E(VDW )=26.486     E(CDIH)=80.774     E(NOE )=20.097     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1607.565        E(kin)=804.229       temperature=1002.990   |
 | Etotal =803.336    grad(E)=54.612     E(BOND)=249.683    E(ANGL)=322.825    |
 | E(IMPR)=97.597     E(VDW )=24.381     E(CDIH)=91.088     E(NOE )=17.762     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1540.453        E(kin)=824.799       temperature=1028.644   |
 | Etotal =715.654    grad(E)=54.524     E(BOND)=185.388    E(ANGL)=304.804    |
 | E(IMPR)=82.345     E(VDW )=24.254     E(CDIH)=106.565    E(NOE )=12.299     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1525.052        E(kin)=802.486       temperature=1000.816   |
 | Etotal =722.566    grad(E)=52.617     E(BOND)=169.459    E(ANGL)=365.101    |
 | E(IMPR)=75.766     E(VDW )=29.768     E(CDIH)=64.491     E(NOE )=17.980     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1611.498        E(kin)=817.807       temperature=1019.923   |
 | Etotal =793.691    grad(E)=55.009     E(BOND)=188.490    E(ANGL)=349.318    |
 | E(IMPR)=98.108     E(VDW )=38.418     E(CDIH)=90.151     E(NOE )=29.206     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1648.799        E(kin)=770.000       temperature=960.301    |
 | Etotal =878.799    grad(E)=57.674     E(BOND)=198.002    E(ANGL)=423.008    |
 | E(IMPR)=100.700    E(VDW )=42.215     E(CDIH)=78.190     E(NOE )=36.683     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1630.769        E(kin)=828.473       temperature=1033.226   |
 | Etotal =802.296    grad(E)=52.048     E(BOND)=162.967    E(ANGL)=394.058    |
 | E(IMPR)=89.503     E(VDW )=41.767     E(CDIH)=75.909     E(NOE )=38.094     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1622.406        E(kin)=800.498       temperature=998.337    |
 | Etotal =821.908    grad(E)=56.540     E(BOND)=227.615    E(ANGL)=382.528    |
 | E(IMPR)=82.865     E(VDW )=34.625     E(CDIH)=71.714     E(NOE )=22.561     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1571.253        E(kin)=804.876       temperature=1003.797   |
 | Etotal =766.377    grad(E)=55.076     E(BOND)=206.317    E(ANGL)=347.770    |
 | E(IMPR)=76.576     E(VDW )=33.371     E(CDIH)=78.018     E(NOE )=24.325     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1539.637        E(kin)=800.194       temperature=997.958    |
 | Etotal =739.443    grad(E)=52.605     E(BOND)=199.699    E(ANGL)=327.338    |
 | E(IMPR)=92.811     E(VDW )=30.349     E(CDIH)=57.569     E(NOE )=31.677     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1530.005        E(kin)=807.576       temperature=1007.164   |
 | Etotal =722.429    grad(E)=55.669     E(BOND)=180.032    E(ANGL)=336.788    |
 | E(IMPR)=83.146     E(VDW )=29.654     E(CDIH)=63.903     E(NOE )=28.905     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1546.324        E(kin)=788.585       temperature=983.480    |
 | Etotal =757.738    grad(E)=54.937     E(BOND)=188.340    E(ANGL)=352.655    |
 | E(IMPR)=71.830     E(VDW )=28.846     E(CDIH)=60.110     E(NOE )=55.958     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1555.554        E(kin)=847.017       temperature=1056.353   |
 | Etotal =708.538    grad(E)=54.083     E(BOND)=201.896    E(ANGL)=310.106    |
 | E(IMPR)=74.312     E(VDW )=30.558     E(CDIH)=54.329     E(NOE )=37.337     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1545.958        E(kin)=802.006       temperature=1000.218   |
 | Etotal =743.952    grad(E)=56.961     E(BOND)=223.815    E(ANGL)=349.909    |
 | E(IMPR)=68.314     E(VDW )=28.852     E(CDIH)=56.677     E(NOE )=16.384     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1539.227        E(kin)=776.145       temperature=967.966    |
 | Etotal =763.081    grad(E)=56.100     E(BOND)=215.940    E(ANGL)=347.360    |
 | E(IMPR)=75.481     E(VDW )=25.881     E(CDIH)=69.203     E(NOE )=29.217     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1565.912        E(kin)=829.437       temperature=1034.427   |
 | Etotal =736.476    grad(E)=56.020     E(BOND)=225.659    E(ANGL)=305.981    |
 | E(IMPR)=98.384     E(VDW )=22.449     E(CDIH)=58.724     E(NOE )=25.277     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1567.999        E(kin)=780.601       temperature=973.522    |
 | Etotal =787.398    grad(E)=57.321     E(BOND)=201.283    E(ANGL)=374.355    |
 | E(IMPR)=94.797     E(VDW )=20.862     E(CDIH)=59.483     E(NOE )=36.617     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1599.620        E(kin)=820.876       temperature=1023.752   |
 | Etotal =778.743    grad(E)=57.419     E(BOND)=210.299    E(ANGL)=349.589    |
 | E(IMPR)=111.309    E(VDW )=20.802     E(CDIH)=67.096     E(NOE )=19.648     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1583.106        E(kin)=803.116       temperature=1001.602   |
 | Etotal =779.990    grad(E)=57.271     E(BOND)=201.354    E(ANGL)=342.852    |
 | E(IMPR)=93.605     E(VDW )=22.342     E(CDIH)=81.231     E(NOE )=38.605     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1591.226        E(kin)=795.503       temperature=992.108    |
 | Etotal =795.723    grad(E)=53.959     E(BOND)=196.395    E(ANGL)=371.609    |
 | E(IMPR)=88.702     E(VDW )=22.788     E(CDIH)=90.899     E(NOE )=25.330     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1629.559        E(kin)=819.707       temperature=1022.293   |
 | Etotal =809.853    grad(E)=54.888     E(BOND)=183.737    E(ANGL)=409.807    |
 | E(IMPR)=78.218     E(VDW )=21.849     E(CDIH)=79.693     E(NOE )=36.548     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1599.050        E(kin)=799.968       temperature=997.676    |
 | Etotal =799.081    grad(E)=56.208     E(BOND)=209.844    E(ANGL)=366.650    |
 | E(IMPR)=105.446    E(VDW )=19.616     E(CDIH)=59.644     E(NOE )=37.881     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1570.342        E(kin)=794.070       temperature=990.321    |
 | Etotal =776.272    grad(E)=55.592     E(BOND)=188.119    E(ANGL)=366.361    |
 | E(IMPR)=102.219    E(VDW )=18.911     E(CDIH)=53.995     E(NOE )=46.668     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1559.139        E(kin)=772.830       temperature=963.831    |
 | Etotal =786.308    grad(E)=57.200     E(BOND)=216.168    E(ANGL)=360.730    |
 | E(IMPR)=87.380     E(VDW )=20.286     E(CDIH)=64.293     E(NOE )=37.451     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1568.661        E(kin)=864.718       temperature=1078.428   |
 | Etotal =703.943    grad(E)=53.915     E(BOND)=199.441    E(ANGL)=304.917    |
 | E(IMPR)=79.207     E(VDW )=22.258     E(CDIH)=62.792     E(NOE )=35.329     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1573.258        E(kin)=780.838       temperature=973.818    |
 | Etotal =792.420    grad(E)=57.852     E(BOND)=208.425    E(ANGL)=401.806    |
 | E(IMPR)=81.777     E(VDW )=25.522     E(CDIH)=61.766     E(NOE )=13.124     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1550.818        E(kin)=805.991       temperature=1005.187   |
 | Etotal =744.827    grad(E)=53.742     E(BOND)=209.123    E(ANGL)=341.905    |
 | E(IMPR)=71.411     E(VDW )=23.713     E(CDIH)=70.870     E(NOE )=27.806     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1583.578        E(kin)=851.550       temperature=1062.006   |
 | Etotal =732.028    grad(E)=55.392     E(BOND)=182.974    E(ANGL)=362.745    |
 | E(IMPR)=86.871     E(VDW )=22.235     E(CDIH)=54.135     E(NOE )=23.067     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1557.386        E(kin)=758.930       temperature=946.496    |
 | Etotal =798.456    grad(E)=58.579     E(BOND)=189.206    E(ANGL)=423.013    |
 | E(IMPR)=98.929     E(VDW )=21.039     E(CDIH)=43.239     E(NOE )=23.029     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1576.195        E(kin)=773.791       temperature=965.029    |
 | Etotal =802.405    grad(E)=57.406     E(BOND)=227.601    E(ANGL)=389.473    |
 | E(IMPR)=81.503     E(VDW )=21.103     E(CDIH)=55.135     E(NOE )=27.590     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1567.092        E(kin)=836.681       temperature=1043.462   |
 | Etotal =730.411    grad(E)=55.752     E(BOND)=200.150    E(ANGL)=330.798    |
 | E(IMPR)=72.621     E(VDW )=24.195     E(CDIH)=77.118     E(NOE )=25.530     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1573.063        E(kin)=765.814       temperature=955.081    |
 | Etotal =807.249    grad(E)=57.406     E(BOND)=208.069    E(ANGL)=380.781    |
 | E(IMPR)=77.715     E(VDW )=28.036     E(CDIH)=81.451     E(NOE )=31.198     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1588.478        E(kin)=784.510       temperature=978.398    |
 | Etotal =803.968    grad(E)=58.696     E(BOND)=207.752    E(ANGL)=380.280    |
 | E(IMPR)=70.175     E(VDW )=33.149     E(CDIH)=89.644     E(NOE )=22.969     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1596.821        E(kin)=827.600       temperature=1032.137   |
 | Etotal =769.221    grad(E)=58.566     E(BOND)=235.329    E(ANGL)=300.883    |
 | E(IMPR)=90.001     E(VDW )=37.933     E(CDIH)=86.895     E(NOE )=18.181     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1602.924        E(kin)=798.972       temperature=996.434    |
 | Etotal =803.952    grad(E)=57.399     E(BOND)=211.667    E(ANGL)=376.370    |
 | E(IMPR)=84.157     E(VDW )=40.090     E(CDIH)=76.927     E(NOE )=14.742     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1609.678        E(kin)=830.461       temperature=1035.705   |
 | Etotal =779.217    grad(E)=56.668     E(BOND)=207.774    E(ANGL)=361.005    |
 | E(IMPR)=62.116     E(VDW )=42.947     E(CDIH)=73.972     E(NOE )=31.403     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1593.962        E(kin)=780.980       temperature=973.996    |
 | Etotal =812.981    grad(E)=58.329     E(BOND)=210.946    E(ANGL)=361.666    |
 | E(IMPR)=96.664     E(VDW )=44.206     E(CDIH)=67.605     E(NOE )=31.893     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1597.657        E(kin)=803.850       temperature=1002.517   |
 | Etotal =793.807    grad(E)=57.254     E(BOND)=216.820    E(ANGL)=360.835    |
 | E(IMPR)=92.097     E(VDW )=41.755     E(CDIH)=55.560     E(NOE )=26.739     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1620.386        E(kin)=848.067       temperature=1057.662   |
 | Etotal =772.319    grad(E)=56.524     E(BOND)=234.535    E(ANGL)=333.901    |
 | E(IMPR)=89.180     E(VDW )=40.597     E(CDIH)=60.160     E(NOE )=13.946     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1597.797        E(kin)=822.989       temperature=1026.386   |
 | Etotal =774.808    grad(E)=57.347     E(BOND)=224.930    E(ANGL)=348.216    |
 | E(IMPR)=85.026     E(VDW )=40.115     E(CDIH)=59.841     E(NOE )=16.680     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1556.702        E(kin)=829.385       temperature=1034.363   |
 | Etotal =727.317    grad(E)=55.051     E(BOND)=202.049    E(ANGL)=339.166    |
 | E(IMPR)=83.560     E(VDW )=39.568     E(CDIH)=50.062     E(NOE )=12.912     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1585.359        E(kin)=801.468       temperature=999.547    |
 | Etotal =783.890    grad(E)=56.553     E(BOND)=224.961    E(ANGL)=364.304    |
 | E(IMPR)=86.077     E(VDW )=36.702     E(CDIH)=42.793     E(NOE )=29.053     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1576.375        E(kin)=789.928       temperature=985.154    |
 | Etotal =786.448    grad(E)=57.987     E(BOND)=198.386    E(ANGL)=374.929    |
 | E(IMPR)=115.495    E(VDW )=36.069     E(CDIH)=36.012     E(NOE )=25.557     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1599.078        E(kin)=803.320       temperature=1001.856   |
 | Etotal =795.759    grad(E)=58.108     E(BOND)=225.828    E(ANGL)=377.249    |
 | E(IMPR)=103.782    E(VDW )=32.890     E(CDIH)=38.148     E(NOE )=17.861     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1552.928        E(kin)=796.258       temperature=993.048    |
 | Etotal =756.671    grad(E)=58.000     E(BOND)=237.247    E(ANGL)=346.648    |
 | E(IMPR)=78.313     E(VDW )=30.331     E(CDIH)=39.235     E(NOE )=24.896     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1529.049        E(kin)=792.889       temperature=988.848    |
 | Etotal =736.159    grad(E)=58.385     E(BOND)=218.256    E(ANGL)=353.841    |
 | E(IMPR)=86.425     E(VDW )=28.359     E(CDIH)=34.419     E(NOE )=14.859     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1511.671        E(kin)=802.090       temperature=1000.322   |
 | Etotal =709.581    grad(E)=57.497     E(BOND)=226.412    E(ANGL)=326.499    |
 | E(IMPR)=73.015     E(VDW )=30.484     E(CDIH)=40.720     E(NOE )=12.452     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1524.584        E(kin)=806.731       temperature=1006.111   |
 | Etotal =717.853    grad(E)=58.678     E(BOND)=199.742    E(ANGL)=359.868    |
 | E(IMPR)=71.826     E(VDW )=30.681     E(CDIH)=33.488     E(NOE )=22.248     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1560.133        E(kin)=817.459       temperature=1019.489   |
 | Etotal =742.675    grad(E)=58.209     E(BOND)=219.398    E(ANGL)=336.292    |
 | E(IMPR)=98.499     E(VDW )=31.717     E(CDIH)=34.527     E(NOE )=22.241     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1549.607        E(kin)=837.481       temperature=1044.460   |
 | Etotal =712.125    grad(E)=57.596     E(BOND)=230.987    E(ANGL)=320.071    |
 | E(IMPR)=80.473     E(VDW )=32.513     E(CDIH)=33.926     E(NOE )=14.155     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1545.051        E(kin)=830.840       temperature=1036.178   |
 | Etotal =714.211    grad(E)=58.259     E(BOND)=230.954    E(ANGL)=313.322    |
 | E(IMPR)=76.760     E(VDW )=32.730     E(CDIH)=35.206     E(NOE )=25.238     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1560.547        E(kin)=775.258       temperature=966.858    |
 | Etotal =785.289    grad(E)=60.010     E(BOND)=202.707    E(ANGL)=402.975    |
 | E(IMPR)=71.918     E(VDW )=32.894     E(CDIH)=50.703     E(NOE )=24.092     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1611.536        E(kin)=801.470       temperature=999.549    |
 | Etotal =810.066    grad(E)=62.099     E(BOND)=250.710    E(ANGL)=371.110    |
 | E(IMPR)=89.558     E(VDW )=32.931     E(CDIH)=51.777     E(NOE )=13.980     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1561.289        E(kin)=819.869       temperature=1022.496   |
 | Etotal =741.420    grad(E)=59.127     E(BOND)=220.250    E(ANGL)=346.402    |
 | E(IMPR)=78.100     E(VDW )=30.234     E(CDIH)=36.741     E(NOE )=29.692     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1525.625        E(kin)=824.418       temperature=1028.169   |
 | Etotal =701.207    grad(E)=57.582     E(BOND)=201.798    E(ANGL)=327.389    |
 | E(IMPR)=87.050     E(VDW )=28.985     E(CDIH)=31.136     E(NOE )=24.849     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1512.939        E(kin)=762.775       temperature=951.291    |
 | Etotal =750.164    grad(E)=59.715     E(BOND)=207.228    E(ANGL)=373.412    |
 | E(IMPR)=72.681     E(VDW )=31.120     E(CDIH)=42.930     E(NOE )=22.792     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1556.066        E(kin)=797.332       temperature=994.389    |
 | Etotal =758.734    grad(E)=58.342     E(BOND)=208.558    E(ANGL)=360.514    |
 | E(IMPR)=96.546     E(VDW )=30.241     E(CDIH)=39.676     E(NOE )=23.199     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1569.853        E(kin)=758.884       temperature=946.439    |
 | Etotal =810.969    grad(E)=61.305     E(BOND)=232.357    E(ANGL)=389.957    |
 | E(IMPR)=94.403     E(VDW )=29.249     E(CDIH)=49.419     E(NOE )=15.584     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1552.410        E(kin)=782.409       temperature=975.777    |
 | Etotal =770.001    grad(E)=60.636     E(BOND)=227.752    E(ANGL)=366.040    |
 | E(IMPR)=75.743     E(VDW )=26.010     E(CDIH)=53.365     E(NOE )=21.091     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1527.527        E(kin)=793.019       temperature=989.009    |
 | Etotal =734.508    grad(E)=58.465     E(BOND)=221.446    E(ANGL)=317.224    |
 | E(IMPR)=95.641     E(VDW )=26.139     E(CDIH)=51.756     E(NOE )=22.302     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1525.725        E(kin)=790.731       temperature=986.155    |
 | Etotal =734.994    grad(E)=58.738     E(BOND)=225.428    E(ANGL)=317.971    |
 | E(IMPR)=103.236    E(VDW )=29.331     E(CDIH)=45.348     E(NOE )=13.681     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1542.438        E(kin)=811.831       temperature=1012.471   |
 | Etotal =730.607    grad(E)=59.087     E(BOND)=228.771    E(ANGL)=322.775    |
 | E(IMPR)=85.812     E(VDW )=32.685     E(CDIH)=46.833     E(NOE )=13.731     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1521.485        E(kin)=809.460       temperature=1009.514   |
 | Etotal =712.025    grad(E)=58.077     E(BOND)=207.209    E(ANGL)=336.476    |
 | E(IMPR)=79.808     E(VDW )=32.231     E(CDIH)=39.157     E(NOE )=17.143     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1553.097        E(kin)=802.363       temperature=1000.663   |
 | Etotal =750.733    grad(E)=61.683     E(BOND)=239.987    E(ANGL)=344.525    |
 | E(IMPR)=61.731     E(VDW )=34.256     E(CDIH)=32.301     E(NOE )=37.932     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1569.912        E(kin)=827.039       temperature=1031.437   |
 | Etotal =742.873    grad(E)=57.934     E(BOND)=192.620    E(ANGL)=363.343    |
 | E(IMPR)=83.007     E(VDW )=36.322     E(CDIH)=32.354     E(NOE )=35.227     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1576.673        E(kin)=808.813       temperature=1008.707   |
 | Etotal =767.860    grad(E)=60.279     E(BOND)=204.238    E(ANGL)=352.433    |
 | E(IMPR)=92.999     E(VDW )=39.020     E(CDIH)=34.123     E(NOE )=45.047     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1580.477        E(kin)=781.167       temperature=974.228    |
 | Etotal =799.310    grad(E)=62.561     E(BOND)=265.641    E(ANGL)=334.456    |
 | E(IMPR)=96.917     E(VDW )=40.264     E(CDIH)=32.442     E(NOE )=29.589     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1585.720        E(kin)=788.844       temperature=983.803    |
 | Etotal =796.875    grad(E)=61.616     E(BOND)=249.213    E(ANGL)=365.020    |
 | E(IMPR)=88.002     E(VDW )=42.704     E(CDIH)=35.404     E(NOE )=16.532     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1590.036        E(kin)=853.321       temperature=1064.214   |
 | Etotal =736.715    grad(E)=57.040     E(BOND)=219.784    E(ANGL)=355.736    |
 | E(IMPR)=70.330     E(VDW )=41.611     E(CDIH)=32.286     E(NOE )=16.968     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1587.495        E(kin)=752.559       temperature=938.550    |
 | Etotal =834.935    grad(E)=59.929     E(BOND)=233.165    E(ANGL)=385.451    |
 | E(IMPR)=99.732     E(VDW )=35.933     E(CDIH)=42.969     E(NOE )=37.686     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1640.329        E(kin)=788.117       temperature=982.895    |
 | Etotal =852.212    grad(E)=60.508     E(BOND)=234.587    E(ANGL)=382.407    |
 | E(IMPR)=94.343     E(VDW )=34.282     E(CDIH)=50.190     E(NOE )=56.403     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1617.919        E(kin)=863.069       temperature=1076.372   |
 | Etotal =754.849    grad(E)=59.338     E(BOND)=202.123    E(ANGL)=348.088    |
 | E(IMPR)=90.434     E(VDW )=31.792     E(CDIH)=35.362     E(NOE )=47.050     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1594.716        E(kin)=798.048       temperature=995.281    |
 | Etotal =796.668    grad(E)=62.316     E(BOND)=216.997    E(ANGL)=392.419    |
 | E(IMPR)=92.057     E(VDW )=29.608     E(CDIH)=33.738     E(NOE )=31.849     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1573.443        E(kin)=794.282       temperature=990.585    |
 | Etotal =779.160    grad(E)=61.145     E(BOND)=231.151    E(ANGL)=354.686    |
 | E(IMPR)=108.251    E(VDW )=29.191     E(CDIH)=24.040     E(NOE )=31.842     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1558.125        E(kin)=818.268       temperature=1020.499   |
 | Etotal =739.857    grad(E)=61.225     E(BOND)=210.000    E(ANGL)=369.064    |
 | E(IMPR)=69.331     E(VDW )=26.605     E(CDIH)=25.155     E(NOE )=39.702     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1546.018        E(kin)=798.256       temperature=995.541    |
 | Etotal =747.762    grad(E)=61.057     E(BOND)=243.935    E(ANGL)=351.202    |
 | E(IMPR)=75.665     E(VDW )=23.591     E(CDIH)=35.805     E(NOE )=17.564     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1542.777        E(kin)=791.335       temperature=986.910    |
 | Etotal =751.442    grad(E)=61.135     E(BOND)=241.203    E(ANGL)=358.162    |
 | E(IMPR)=68.882     E(VDW )=23.864     E(CDIH)=35.455     E(NOE )=23.876     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1570.254        E(kin)=776.219       temperature=968.057    |
 | Etotal =794.035    grad(E)=64.156     E(BOND)=261.899    E(ANGL)=351.351    |
 | E(IMPR)=78.839     E(VDW )=24.854     E(CDIH)=45.092     E(NOE )=32.001     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1607.434        E(kin)=821.744       temperature=1024.834   |
 | Etotal =785.690    grad(E)=62.844     E(BOND)=225.192    E(ANGL)=387.717    |
 | E(IMPR)=61.146     E(VDW )=25.323     E(CDIH)=56.157     E(NOE )=30.154     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1584.474        E(kin)=773.822       temperature=965.069    |
 | Etotal =810.652    grad(E)=61.255     E(BOND)=250.281    E(ANGL)=397.105    |
 | E(IMPR)=66.696     E(VDW )=24.889     E(CDIH)=46.394     E(NOE )=25.287     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1536.527        E(kin)=831.805       temperature=1037.382   |
 | Etotal =704.721    grad(E)=59.171     E(BOND)=207.441    E(ANGL)=338.594    |
 | E(IMPR)=93.537     E(VDW )=24.927     E(CDIH)=28.636     E(NOE )=11.587     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1551.463        E(kin)=826.395       temperature=1030.635   |
 | Etotal =725.068    grad(E)=61.792     E(BOND)=246.569    E(ANGL)=311.268    |
 | E(IMPR)=99.898     E(VDW )=24.862     E(CDIH)=23.148     E(NOE )=19.322     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1565.290        E(kin)=808.108       temperature=1007.827   |
 | Etotal =757.182    grad(E)=59.085     E(BOND)=204.759    E(ANGL)=391.437    |
 | E(IMPR)=92.415     E(VDW )=25.594     E(CDIH)=29.431     E(NOE )=13.547     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1554.011        E(kin)=784.402       temperature=978.263    |
 | Etotal =769.609    grad(E)=63.349     E(BOND)=255.690    E(ANGL)=364.990    |
 | E(IMPR)=67.017     E(VDW )=26.085     E(CDIH)=28.962     E(NOE )=26.864     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1561.434        E(kin)=759.005       temperature=946.590    |
 | Etotal =802.429    grad(E)=63.577     E(BOND)=261.846    E(ANGL)=350.649    |
 | E(IMPR)=92.824     E(VDW )=25.294     E(CDIH)=44.709     E(NOE )=27.108     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1582.113        E(kin)=792.484       temperature=988.342    |
 | Etotal =789.629    grad(E)=61.527     E(BOND)=215.771    E(ANGL)=377.104    |
 | E(IMPR)=95.481     E(VDW )=24.524     E(CDIH)=53.692     E(NOE )=23.058     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1582.943        E(kin)=777.259       temperature=969.354    |
 | Etotal =805.684    grad(E)=64.286     E(BOND)=253.699    E(ANGL)=370.039    |
 | E(IMPR)=85.607     E(VDW )=22.668     E(CDIH)=55.158     E(NOE )=18.513     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1569.731        E(kin)=778.733       temperature=971.192    |
 | Etotal =790.999    grad(E)=63.205     E(BOND)=244.094    E(ANGL)=359.187    |
 | E(IMPR)=111.874    E(VDW )=16.993     E(CDIH)=41.914     E(NOE )=16.937     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1567.863        E(kin)=808.136       temperature=1007.863   |
 | Etotal =759.727    grad(E)=62.949     E(BOND)=233.636    E(ANGL)=365.615    |
 | E(IMPR)=91.287     E(VDW )=14.947     E(CDIH)=42.079     E(NOE )=12.162     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1563.498        E(kin)=807.212       temperature=1006.710   |
 | Etotal =756.286    grad(E)=58.229     E(BOND)=216.554    E(ANGL)=378.537    |
 | E(IMPR)=74.069     E(VDW )=15.960     E(CDIH)=48.422     E(NOE )=22.745     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1583.271        E(kin)=806.792       temperature=1006.186   |
 | Etotal =776.479    grad(E)=62.723     E(BOND)=231.110    E(ANGL)=387.831    |
 | E(IMPR)=80.886     E(VDW )=17.263     E(CDIH)=43.601     E(NOE )=15.787     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1593.764        E(kin)=823.567       temperature=1027.107   |
 | Etotal =770.197    grad(E)=58.330     E(BOND)=231.450    E(ANGL)=369.450    |
 | E(IMPR)=84.698     E(VDW )=17.312     E(CDIH)=41.615     E(NOE )=25.672     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1620.219        E(kin)=782.147       temperature=975.450    |
 | Etotal =838.072    grad(E)=64.455     E(BOND)=249.229    E(ANGL)=401.309    |
 | E(IMPR)=101.272    E(VDW )=19.664     E(CDIH)=36.362     E(NOE )=30.237     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1562.960        E(kin)=773.604       temperature=964.796    |
 | Etotal =789.356    grad(E)=63.276     E(BOND)=257.111    E(ANGL)=387.129    |
 | E(IMPR)=68.633     E(VDW )=20.693     E(CDIH)=30.213     E(NOE )=25.577     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1552.230        E(kin)=790.736       temperature=986.162    |
 | Etotal =761.494    grad(E)=64.852     E(BOND)=261.626    E(ANGL)=372.940    |
 | E(IMPR)=68.603     E(VDW )=20.891     E(CDIH)=23.464     E(NOE )=13.969     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1540.081        E(kin)=800.970       temperature=998.926    |
 | Etotal =739.111    grad(E)=61.247     E(BOND)=253.240    E(ANGL)=327.640    |
 | E(IMPR)=86.687     E(VDW )=20.984     E(CDIH)=29.316     E(NOE )=21.245     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1566.069        E(kin)=792.620       temperature=988.512    |
 | Etotal =773.449    grad(E)=65.041     E(BOND)=264.854    E(ANGL)=368.819    |
 | E(IMPR)=61.796     E(VDW )=20.400     E(CDIH)=32.508     E(NOE )=25.071     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1593.955        E(kin)=783.940       temperature=977.686    |
 | Etotal =810.016    grad(E)=64.137     E(BOND)=260.027    E(ANGL)=388.849    |
 | E(IMPR)=78.780     E(VDW )=20.386     E(CDIH)=43.519     E(NOE )=18.455     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1579.130        E(kin)=783.153       temperature=976.705    |
 | Etotal =795.977    grad(E)=66.383     E(BOND)=267.940    E(ANGL)=363.606    |
 | E(IMPR)=99.197     E(VDW )=20.661     E(CDIH)=29.045     E(NOE )=15.529     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1579.090        E(kin)=810.591       temperature=1010.924   |
 | Etotal =768.499    grad(E)=63.818     E(BOND)=261.599    E(ANGL)=350.440    |
 | E(IMPR)=98.718     E(VDW )=21.183     E(CDIH)=28.110     E(NOE )=8.450      |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1552.626        E(kin)=808.755       temperature=1008.634   |
 | Etotal =743.872    grad(E)=62.819     E(BOND)=260.476    E(ANGL)=349.870    |
 | E(IMPR)=75.866     E(VDW )=23.620     E(CDIH)=24.026     E(NOE )=10.015     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1557.413        E(kin)=772.693       temperature=963.661    |
 | Etotal =784.719    grad(E)=62.780     E(BOND)=233.645    E(ANGL)=404.727    |
 | E(IMPR)=81.919     E(VDW )=23.629     E(CDIH)=19.611     E(NOE )=21.188     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1558.593        E(kin)=854.371       temperature=1065.524   |
 | Etotal =704.222    grad(E)=58.431     E(BOND)=233.007    E(ANGL)=308.523    |
 | E(IMPR)=78.474     E(VDW )=22.218     E(CDIH)=27.677     E(NOE )=34.324     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1553.757        E(kin)=796.573       temperature=993.441    |
 | Etotal =757.184    grad(E)=62.579     E(BOND)=249.647    E(ANGL)=338.232    |
 | E(IMPR)=82.154     E(VDW )=20.523     E(CDIH)=35.384     E(NOE )=31.245     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1564.812        E(kin)=794.779       temperature=991.205    |
 | Etotal =770.033    grad(E)=62.960     E(BOND)=248.305    E(ANGL)=360.049    |
 | E(IMPR)=81.705     E(VDW )=20.136     E(CDIH)=27.895     E(NOE )=31.942     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1508.007        E(kin)=779.305       temperature=971.906    |
 | Etotal =728.703    grad(E)=60.665     E(BOND)=234.758    E(ANGL)=361.172    |
 | E(IMPR)=76.588     E(VDW )=18.909     E(CDIH)=23.635     E(NOE )=13.640     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1561.602        E(kin)=775.922       temperature=967.686    |
 | Etotal =785.680    grad(E)=63.638     E(BOND)=246.734    E(ANGL)=380.299    |
 | E(IMPR)=79.672     E(VDW )=17.967     E(CDIH)=42.510     E(NOE )=18.498     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1584.797        E(kin)=813.026       temperature=1013.961   |
 | Etotal =771.771    grad(E)=63.354     E(BOND)=269.297    E(ANGL)=354.305    |
 | E(IMPR)=80.940     E(VDW )=19.199     E(CDIH)=35.917     E(NOE )=12.113     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1560.720        E(kin)=860.321       temperature=1072.945   |
 | Etotal =700.399    grad(E)=61.249     E(BOND)=206.715    E(ANGL)=358.711    |
 | E(IMPR)=70.843     E(VDW )=18.199     E(CDIH)=34.206     E(NOE )=11.726     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1559.631        E(kin)=772.470       temperature=963.382    |
 | Etotal =787.161    grad(E)=65.363     E(BOND)=243.342    E(ANGL)=385.670    |
 | E(IMPR)=80.663     E(VDW )=17.609     E(CDIH)=36.176     E(NOE )=23.701     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1557.691        E(kin)=808.874       temperature=1008.783   |
 | Etotal =748.816    grad(E)=62.278     E(BOND)=253.361    E(ANGL)=324.409    |
 | E(IMPR)=97.891     E(VDW )=15.940     E(CDIH)=38.428     E(NOE )=18.786     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1565.968        E(kin)=770.164       temperature=960.506    |
 | Etotal =795.804    grad(E)=64.510     E(BOND)=258.561    E(ANGL)=380.208    |
 | E(IMPR)=75.344     E(VDW )=16.050     E(CDIH)=45.506     E(NOE )=20.135     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1631.513        E(kin)=836.694       temperature=1043.479   |
 | Etotal =794.819    grad(E)=64.579     E(BOND)=271.174    E(ANGL)=380.325    |
 | E(IMPR)=73.398     E(VDW )=15.881     E(CDIH)=38.937     E(NOE )=15.105     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1607.637        E(kin)=792.535       temperature=988.405    |
 | Etotal =815.102    grad(E)=64.834     E(BOND)=283.186    E(ANGL)=337.276    |
 | E(IMPR)=117.119    E(VDW )=15.653     E(CDIH)=37.215     E(NOE )=24.653     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1608.693        E(kin)=774.178       temperature=965.512    |
 | Etotal =834.515    grad(E)=64.552     E(BOND)=252.328    E(ANGL)=382.361    |
 | E(IMPR)=118.114    E(VDW )=16.283     E(CDIH)=44.244     E(NOE )=21.185     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1607.010        E(kin)=794.913       temperature=991.372    |
 | Etotal =812.097    grad(E)=66.341     E(BOND)=282.090    E(ANGL)=384.685    |
 | E(IMPR)=78.275     E(VDW )=18.868     E(CDIH)=30.803     E(NOE )=17.376     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1570.245        E(kin)=788.997       temperature=983.993    |
 | Etotal =781.249    grad(E)=65.205     E(BOND)=245.457    E(ANGL)=378.234    |
 | E(IMPR)=79.850     E(VDW )=18.843     E(CDIH)=37.968     E(NOE )=20.896     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1600.947        E(kin)=788.188       temperature=982.984    |
 | Etotal =812.759    grad(E)=66.418     E(BOND)=273.586    E(ANGL)=378.792    |
 | E(IMPR)=74.082     E(VDW )=21.778     E(CDIH)=38.732     E(NOE )=25.790     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1613.344        E(kin)=800.527       temperature=998.373    |
 | Etotal =812.816    grad(E)=64.718     E(BOND)=258.251    E(ANGL)=397.376    |
 | E(IMPR)=83.071     E(VDW )=24.977     E(CDIH)=35.060     E(NOE )=14.082     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1627.208        E(kin)=756.545       temperature=943.521    |
 | Etotal =870.663    grad(E)=64.804     E(BOND)=287.588    E(ANGL)=422.996    |
 | E(IMPR)=81.539     E(VDW )=25.361     E(CDIH)=33.919     E(NOE )=19.261     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1614.272        E(kin)=793.113       temperature=989.127    |
 | Etotal =821.159    grad(E)=65.917     E(BOND)=268.335    E(ANGL)=393.914    |
 | E(IMPR)=82.694     E(VDW )=24.842     E(CDIH)=29.473     E(NOE )=21.901     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1577.337        E(kin)=801.103       temperature=999.092    |
 | Etotal =776.234    grad(E)=62.741     E(BOND)=254.438    E(ANGL)=360.097    |
 | E(IMPR)=77.119     E(VDW )=23.359     E(CDIH)=30.385     E(NOE )=30.835     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1621.891        E(kin)=811.477       temperature=1012.029   |
 | Etotal =810.415    grad(E)=63.802     E(BOND)=228.358    E(ANGL)=416.461    |
 | E(IMPR)=66.415     E(VDW )=22.316     E(CDIH)=37.857     E(NOE )=39.008     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1604.580        E(kin)=816.442       temperature=1018.221   |
 | Etotal =788.138    grad(E)=64.873     E(BOND)=250.550    E(ANGL)=391.469    |
 | E(IMPR)=78.696     E(VDW )=21.603     E(CDIH)=28.103     E(NOE )=17.717     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1604.144        E(kin)=840.601       temperature=1048.351   |
 | Etotal =763.543    grad(E)=60.969     E(BOND)=233.303    E(ANGL)=386.022    |
 | E(IMPR)=76.704     E(VDW )=20.412     E(CDIH)=27.713     E(NOE )=19.388     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1618.944        E(kin)=833.069       temperature=1038.957   |
 | Etotal =785.876    grad(E)=63.303     E(BOND)=263.279    E(ANGL)=350.624    |
 | E(IMPR)=88.853     E(VDW )=17.516     E(CDIH)=34.500     E(NOE )=31.103     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1609.695        E(kin)=767.985       temperature=957.788    |
 | Etotal =841.711    grad(E)=67.506     E(BOND)=306.356    E(ANGL)=367.421    |
 | E(IMPR)=98.200     E(VDW )=16.771     E(CDIH)=28.477     E(NOE )=24.487     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1626.264        E(kin)=786.536       temperature=980.924    |
 | Etotal =839.728    grad(E)=66.508     E(BOND)=258.111    E(ANGL)=416.525    |
 | E(IMPR)=101.025    E(VDW )=16.267     E(CDIH)=33.793     E(NOE )=14.008     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1636.801        E(kin)=815.394       temperature=1016.915   |
 | Etotal =821.407    grad(E)=63.122     E(BOND)=271.371    E(ANGL)=387.470    |
 | E(IMPR)=78.013     E(VDW )=15.079     E(CDIH)=52.191     E(NOE )=17.283     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1604.205        E(kin)=806.409       temperature=1005.709   |
 | Etotal =797.795    grad(E)=67.483     E(BOND)=286.232    E(ANGL)=371.800    |
 | E(IMPR)=68.418     E(VDW )=15.039     E(CDIH)=38.630     E(NOE )=17.676     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1609.637        E(kin)=823.702       temperature=1027.276   |
 | Etotal =785.935    grad(E)=63.530     E(BOND)=246.319    E(ANGL)=391.619    |
 | E(IMPR)=65.614     E(VDW )=12.233     E(CDIH)=48.120     E(NOE )=22.030     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1597.541        E(kin)=805.898       temperature=1005.072   |
 | Etotal =791.643    grad(E)=63.377     E(BOND)=267.884    E(ANGL)=375.021    |
 | E(IMPR)=71.808     E(VDW )=13.540     E(CDIH)=47.067     E(NOE )=16.322     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1589.043        E(kin)=811.118       temperature=1011.582   |
 | Etotal =777.925    grad(E)=65.677     E(BOND)=277.338    E(ANGL)=367.688    |
 | E(IMPR)=70.373     E(VDW )=14.637     E(CDIH)=32.788     E(NOE )=15.101     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1584.306        E(kin)=746.818       temperature=931.390    |
 | Etotal =837.488    grad(E)=66.318     E(BOND)=270.793    E(ANGL)=372.561    |
 | E(IMPR)=99.457     E(VDW )=14.069     E(CDIH)=37.590     E(NOE )=43.018     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1582.140        E(kin)=784.130       temperature=977.923    |
 | Etotal =798.010    grad(E)=67.167     E(BOND)=296.861    E(ANGL)=330.236    |
 | E(IMPR)=83.308     E(VDW )=15.658     E(CDIH)=32.625     E(NOE )=39.321     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1563.099        E(kin)=772.741       temperature=963.720    |
 | Etotal =790.358    grad(E)=66.115     E(BOND)=275.304    E(ANGL)=377.991    |
 | E(IMPR)=71.968     E(VDW )=15.794     E(CDIH)=28.701     E(NOE )=20.600     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1597.623        E(kin)=768.868       temperature=958.890    |
 | Etotal =828.755    grad(E)=68.537     E(BOND)=277.532    E(ANGL)=405.893    |
 | E(IMPR)=80.204     E(VDW )=15.959     E(CDIH)=31.260     E(NOE )=17.908     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1618.633        E(kin)=814.831       temperature=1016.212   |
 | Etotal =803.802    grad(E)=67.464     E(BOND)=255.043    E(ANGL)=409.628    |
 | E(IMPR)=67.160     E(VDW )=19.778     E(CDIH)=39.586     E(NOE )=12.607     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1605.383        E(kin)=769.649       temperature=959.863    |
 | Etotal =835.734    grad(E)=66.380     E(BOND)=284.472    E(ANGL)=393.098    |
 | E(IMPR)=87.293     E(VDW )=19.007     E(CDIH)=33.559     E(NOE )=18.305     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1593.088        E(kin)=775.143       temperature=966.715    |
 | Etotal =817.945    grad(E)=68.184     E(BOND)=294.800    E(ANGL)=388.600    |
 | E(IMPR)=62.560     E(VDW )=17.528     E(CDIH)=27.471     E(NOE )=26.987     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1620.505        E(kin)=822.793       temperature=1026.142   |
 | Etotal =797.712    grad(E)=62.595     E(BOND)=254.054    E(ANGL)=389.171    |
 | E(IMPR)=79.737     E(VDW )=18.769     E(CDIH)=31.771     E(NOE )=24.210     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1638.352        E(kin)=846.079       temperature=1055.183   |
 | Etotal =792.272    grad(E)=66.087     E(BOND)=280.518    E(ANGL)=353.650    |
 | E(IMPR)=88.551     E(VDW )=16.689     E(CDIH)=27.781     E(NOE )=25.084     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1602.323        E(kin)=772.294       temperature=963.163    |
 | Etotal =830.028    grad(E)=67.797     E(BOND)=306.244    E(ANGL)=350.800    |
 | E(IMPR)=92.270     E(VDW )=15.147     E(CDIH)=36.491     E(NOE )=29.076     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1590.798        E(kin)=809.202       temperature=1009.191   |
 | Etotal =781.597    grad(E)=64.302     E(BOND)=266.429    E(ANGL)=354.555    |
 | E(IMPR)=83.040     E(VDW )=14.273     E(CDIH)=39.484     E(NOE )=23.816     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1612.002        E(kin)=791.678       temperature=987.337    |
 | Etotal =820.324    grad(E)=68.303     E(BOND)=302.353    E(ANGL)=339.403    |
 | E(IMPR)=89.408     E(VDW )=15.300     E(CDIH)=41.276     E(NOE )=32.585     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1591.716        E(kin)=802.858       temperature=1001.280   |
 | Etotal =788.858    grad(E)=65.650     E(BOND)=305.256    E(ANGL)=311.912    |
 | E(IMPR)=89.108     E(VDW )=15.831     E(CDIH)=36.309     E(NOE )=30.443     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1595.157        E(kin)=774.196       temperature=965.535    |
 | Etotal =820.961    grad(E)=67.339     E(BOND)=282.397    E(ANGL)=359.387    |
 | E(IMPR)=90.587     E(VDW )=15.690     E(CDIH)=35.132     E(NOE )=37.768     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1610.873        E(kin)=785.368       temperature=979.468    |
 | Etotal =825.505    grad(E)=69.671     E(BOND)=268.345    E(ANGL)=379.795    |
 | E(IMPR)=99.966     E(VDW )=15.096     E(CDIH)=49.286     E(NOE )=13.017     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1600.296        E(kin)=851.462       temperature=1061.896   |
 | Etotal =748.834    grad(E)=63.097     E(BOND)=255.681    E(ANGL)=339.326    |
 | E(IMPR)=67.032     E(VDW )=13.394     E(CDIH)=51.110     E(NOE )=22.292     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1571.117        E(kin)=816.156       temperature=1017.864   |
 | Etotal =754.961    grad(E)=65.946     E(BOND)=266.451    E(ANGL)=317.858    |
 | E(IMPR)=92.787     E(VDW )=13.991     E(CDIH)=46.329     E(NOE )=17.545     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1559.967        E(kin)=805.611       temperature=1004.713   |
 | Etotal =754.356    grad(E)=64.707     E(BOND)=257.718    E(ANGL)=348.599    |
 | E(IMPR)=60.117     E(VDW )=14.520     E(CDIH)=40.321     E(NOE )=33.081     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1574.921        E(kin)=777.508       temperature=969.665    |
 | Etotal =797.413    grad(E)=66.733     E(BOND)=295.634    E(ANGL)=353.776    |
 | E(IMPR)=78.113     E(VDW )=15.332     E(CDIH)=38.171     E(NOE )=16.387     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1597.960        E(kin)=804.831       temperature=1003.741   |
 | Etotal =793.129    grad(E)=65.979     E(BOND)=255.982    E(ANGL)=366.639    |
 | E(IMPR)=92.473     E(VDW )=15.891     E(CDIH)=43.343     E(NOE )=18.800     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1616.501        E(kin)=772.470       temperature=963.382    |
 | Etotal =844.031    grad(E)=68.112     E(BOND)=275.133    E(ANGL)=397.364    |
 | E(IMPR)=92.375     E(VDW )=16.908     E(CDIH)=46.400     E(NOE )=15.851     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1589.965        E(kin)=762.456       temperature=950.893    |
 | Etotal =827.509    grad(E)=69.186     E(BOND)=277.780    E(ANGL)=384.100    |
 | E(IMPR)=89.096     E(VDW )=17.925     E(CDIH)=34.668     E(NOE )=23.940     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1590.732        E(kin)=775.895       temperature=967.653    |
 | Etotal =814.837    grad(E)=69.868     E(BOND)=315.484    E(ANGL)=342.322    |
 | E(IMPR)=84.165     E(VDW )=17.244     E(CDIH)=32.806     E(NOE )=22.817     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1601.657        E(kin)=787.239       temperature=981.801    |
 | Etotal =814.418    grad(E)=65.568     E(BOND)=315.272    E(ANGL)=337.977    |
 | E(IMPR)=84.317     E(VDW )=17.504     E(CDIH)=36.723     E(NOE )=22.625     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1602.335        E(kin)=799.167       temperature=996.677    |
 | Etotal =803.168    grad(E)=65.538     E(BOND)=244.077    E(ANGL)=396.905    |
 | E(IMPR)=99.853     E(VDW )=18.448     E(CDIH)=25.362     E(NOE )=18.523     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1614.573        E(kin)=821.037       temperature=1023.952   |
 | Etotal =793.536    grad(E)=67.037     E(BOND)=270.366    E(ANGL)=352.947    |
 | E(IMPR)=86.050     E(VDW )=20.400     E(CDIH)=28.731     E(NOE )=35.041     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1600.211        E(kin)=822.821       temperature=1026.176   |
 | Etotal =777.391    grad(E)=64.988     E(BOND)=285.677    E(ANGL)=365.758    |
 | E(IMPR)=66.879     E(VDW )=22.776     E(CDIH)=27.563     E(NOE )=8.738      |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1598.976        E(kin)=844.102       temperature=1052.717   |
 | Etotal =754.875    grad(E)=64.982     E(BOND)=230.004    E(ANGL)=370.256    |
 | E(IMPR)=87.812     E(VDW )=21.259     E(CDIH)=30.521     E(NOE )=15.023     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1582.482        E(kin)=808.963       temperature=1008.894   |
 | Etotal =773.518    grad(E)=65.525     E(BOND)=256.384    E(ANGL)=345.611    |
 | E(IMPR)=87.174     E(VDW )=21.500     E(CDIH)=38.040     E(NOE )=24.809     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1620.158        E(kin)=785.921       temperature=980.158    |
 | Etotal =834.236    grad(E)=67.648     E(BOND)=281.568    E(ANGL)=382.775    |
 | E(IMPR)=87.990     E(VDW )=21.844     E(CDIH)=33.264     E(NOE )=26.796     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1594.228        E(kin)=795.901       temperature=992.604    |
 | Etotal =798.327    grad(E)=66.287     E(BOND)=282.133    E(ANGL)=375.641    |
 | E(IMPR)=88.731     E(VDW )=19.396     E(CDIH)=25.301     E(NOE )=7.125      |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1600.314        E(kin)=846.242       temperature=1055.386   |
 | Etotal =754.073    grad(E)=66.938     E(BOND)=246.691    E(ANGL)=375.531    |
 | E(IMPR)=64.098     E(VDW )=18.568     E(CDIH)=34.428     E(NOE )=14.756     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1603.618        E(kin)=818.668       temperature=1020.997   |
 | Etotal =784.950    grad(E)=69.034     E(BOND)=287.575    E(ANGL)=357.315    |
 | E(IMPR)=81.471     E(VDW )=19.166     E(CDIH)=25.111     E(NOE )=14.311     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1609.856        E(kin)=807.137       temperature=1006.617   |
 | Etotal =802.718    grad(E)=68.311     E(BOND)=267.579    E(ANGL)=373.728    |
 | E(IMPR)=91.906     E(VDW )=19.217     E(CDIH)=26.023     E(NOE )=24.264     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1615.273        E(kin)=804.977       temperature=1003.923   |
 | Etotal =810.296    grad(E)=70.300     E(BOND)=315.287    E(ANGL)=334.278    |
 | E(IMPR)=83.515     E(VDW )=18.067     E(CDIH)=37.087     E(NOE )=22.063     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1597.657        E(kin)=784.984       temperature=978.989    |
 | Etotal =812.672    grad(E)=70.503     E(BOND)=275.570    E(ANGL)=374.422    |
 | E(IMPR)=85.538     E(VDW )=18.255     E(CDIH)=29.168     E(NOE )=29.719     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1611.212        E(kin)=830.393       temperature=1035.620   |
 | Etotal =780.819    grad(E)=65.808     E(BOND)=279.039    E(ANGL)=363.778    |
 | E(IMPR)=65.652     E(VDW )=20.763     E(CDIH)=31.804     E(NOE )=19.783     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1595.961        E(kin)=791.810       temperature=987.502    |
 | Etotal =804.151    grad(E)=68.165     E(BOND)=281.802    E(ANGL)=392.545    |
 | E(IMPR)=52.447     E(VDW )=24.610     E(CDIH)=32.831     E(NOE )=19.917     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1612.802        E(kin)=818.135       temperature=1020.333   |
 | Etotal =794.667    grad(E)=67.962     E(BOND)=280.064    E(ANGL)=353.198    |
 | E(IMPR)=85.032     E(VDW )=26.695     E(CDIH)=31.586     E(NOE )=18.092     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1619.196        E(kin)=825.382       temperature=1029.371   |
 | Etotal =793.814    grad(E)=66.728     E(BOND)=276.906    E(ANGL)=367.362    |
 | E(IMPR)=60.683     E(VDW )=26.855     E(CDIH)=37.190     E(NOE )=24.818     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1642.149        E(kin)=759.249       temperature=946.893    |
 | Etotal =882.900    grad(E)=72.283     E(BOND)=323.551    E(ANGL)=372.135    |
 | E(IMPR)=93.695     E(VDW )=25.852     E(CDIH)=41.631     E(NOE )=26.036     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1603.982        E(kin)=793.657       temperature=989.805    |
 | Etotal =810.325    grad(E)=67.511     E(BOND)=249.943    E(ANGL)=389.614    |
 | E(IMPR)=95.499     E(VDW )=25.389     E(CDIH)=30.583     E(NOE )=19.297     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1609.376        E(kin)=837.218       temperature=1044.132   |
 | Etotal =772.158    grad(E)=64.975     E(BOND)=258.758    E(ANGL)=354.312    |
 | E(IMPR)=85.795     E(VDW )=26.065     E(CDIH)=36.011     E(NOE )=11.216     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1602.918        E(kin)=772.864       temperature=963.873    |
 | Etotal =830.055    grad(E)=68.491     E(BOND)=287.254    E(ANGL)=379.950    |
 | E(IMPR)=76.269     E(VDW )=27.753     E(CDIH)=36.626     E(NOE )=22.203     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1610.462        E(kin)=810.478       temperature=1010.783   |
 | Etotal =799.985    grad(E)=69.703     E(BOND)=291.261    E(ANGL)=363.129    |
 | E(IMPR)=68.558     E(VDW )=27.741     E(CDIH)=31.446     E(NOE )=17.848     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1611.870        E(kin)=796.600       temperature=993.475    |
 | Etotal =815.271    grad(E)=69.497     E(BOND)=301.585    E(ANGL)=381.439    |
 | E(IMPR)=59.066     E(VDW )=26.734     E(CDIH)=32.636     E(NOE )=13.810     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1599.437        E(kin)=785.561       temperature=979.708    |
 | Etotal =813.876    grad(E)=71.989     E(BOND)=311.438    E(ANGL)=364.012    |
 | E(IMPR)=66.341     E(VDW )=24.458     E(CDIH)=32.423     E(NOE )=15.205     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1618.786        E(kin)=781.183       temperature=974.249    |
 | Etotal =837.602    grad(E)=69.017     E(BOND)=280.841    E(ANGL)=408.372    |
 | E(IMPR)=74.744     E(VDW )=21.921     E(CDIH)=36.822     E(NOE )=14.902     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1613.605        E(kin)=789.600       temperature=984.746    |
 | Etotal =824.004    grad(E)=70.341     E(BOND)=317.519    E(ANGL)=371.489    |
 | E(IMPR)=71.517     E(VDW )=20.849     E(CDIH)=29.156     E(NOE )=13.474     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1593.892        E(kin)=844.128       temperature=1052.750   |
 | Etotal =749.764    grad(E)=64.401     E(BOND)=290.669    E(ANGL)=314.999    |
 | E(IMPR)=81.996     E(VDW )=19.380     E(CDIH)=22.478     E(NOE )=20.241     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1582.830        E(kin)=777.787       temperature=970.013    |
 | Etotal =805.043    grad(E)=67.779     E(BOND)=289.897    E(ANGL)=378.452    |
 | E(IMPR)=81.492     E(VDW )=18.330     E(CDIH)=26.238     E(NOE )=10.633     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1593.119        E(kin)=762.705       temperature=951.204    |
 | Etotal =830.414    grad(E)=66.243     E(BOND)=290.850    E(ANGL)=398.896    |
 | E(IMPR)=72.784     E(VDW )=17.011     E(CDIH)=29.120     E(NOE )=21.752     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1587.717        E(kin)=799.115       temperature=996.612    |
 | Etotal =788.602    grad(E)=67.124     E(BOND)=289.330    E(ANGL)=371.179    |
 | E(IMPR)=75.654     E(VDW )=17.488     E(CDIH)=23.035     E(NOE )=11.916     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1567.683        E(kin)=763.017       temperature=951.592    |
 | Etotal =804.666    grad(E)=65.815     E(BOND)=253.483    E(ANGL)=420.826    |
 | E(IMPR)=67.713     E(VDW )=18.119     E(CDIH)=31.380     E(NOE )=13.146     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1577.120        E(kin)=796.968       temperature=993.934    |
 | Etotal =780.153    grad(E)=66.460     E(BOND)=280.359    E(ANGL)=364.361    |
 | E(IMPR)=75.451     E(VDW )=19.244     E(CDIH)=30.723     E(NOE )=10.015     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1583.039        E(kin)=835.782       temperature=1042.341   |
 | Etotal =747.257    grad(E)=63.506     E(BOND)=279.979    E(ANGL)=342.188    |
 | E(IMPR)=65.110     E(VDW )=19.835     E(CDIH)=33.046     E(NOE )=7.099      |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1596.595        E(kin)=792.078       temperature=987.836    |
 | Etotal =804.517    grad(E)=66.691     E(BOND)=266.214    E(ANGL)=377.110    |
 | E(IMPR)=94.873     E(VDW )=19.585     E(CDIH)=27.263     E(NOE )=19.471     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1596.161        E(kin)=811.205       temperature=1011.690   |
 | Etotal =784.956    grad(E)=64.070     E(BOND)=281.021    E(ANGL)=353.817    |
 | E(IMPR)=85.548     E(VDW )=20.716     E(CDIH)=24.617     E(NOE )=19.237     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1636.412        E(kin)=860.250       temperature=1072.856   |
 | Etotal =776.162    grad(E)=66.524     E(BOND)=258.062    E(ANGL)=365.565    |
 | E(IMPR)=81.541     E(VDW )=21.400     E(CDIH)=31.268     E(NOE )=18.326     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1621.597        E(kin)=821.087       temperature=1024.014   |
 | Etotal =800.510    grad(E)=67.085     E(BOND)=286.779    E(ANGL)=359.278    |
 | E(IMPR)=92.309     E(VDW )=22.010     E(CDIH)=19.815     E(NOE )=20.319     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1636.099        E(kin)=788.995       temperature=983.991    |
 | Etotal =847.104    grad(E)=67.768     E(BOND)=258.113    E(ANGL)=448.065    |
 | E(IMPR)=60.779     E(VDW )=24.176     E(CDIH)=24.873     E(NOE )=31.098     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1617.712        E(kin)=768.550       temperature=958.493    |
 | Etotal =849.162    grad(E)=69.119     E(BOND)=283.940    E(ANGL)=401.248    |
 | E(IMPR)=98.522     E(VDW )=23.508     E(CDIH)=27.130     E(NOE )=14.814     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1596.500        E(kin)=834.561       temperature=1040.818   |
 | Etotal =761.940    grad(E)=63.189     E(BOND)=241.348    E(ANGL)=367.044    |
 | E(IMPR)=68.779     E(VDW )=21.090     E(CDIH)=38.063     E(NOE )=25.615     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1595.891        E(kin)=793.572       temperature=989.699    |
 | Etotal =802.320    grad(E)=68.727     E(BOND)=300.355    E(ANGL)=363.406    |
 | E(IMPR)=73.032     E(VDW )=19.592     E(CDIH)=30.325     E(NOE )=15.609     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1600.241        E(kin)=766.817       temperature=956.332    |
 | Etotal =833.424    grad(E)=69.435     E(BOND)=301.797    E(ANGL)=384.673    |
 | E(IMPR)=72.884     E(VDW )=20.140     E(CDIH)=25.857     E(NOE )=28.075     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1620.370        E(kin)=801.754       temperature=999.904    |
 | Etotal =818.616    grad(E)=68.681     E(BOND)=287.753    E(ANGL)=400.627    |
 | E(IMPR)=60.089     E(VDW )=20.384     E(CDIH)=27.323     E(NOE )=22.439     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1608.922        E(kin)=821.454       temperature=1024.472   |
 | Etotal =787.468    grad(E)=68.570     E(BOND)=277.806    E(ANGL)=374.706    |
 | E(IMPR)=71.795     E(VDW )=21.649     E(CDIH)=25.552     E(NOE )=15.960     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1633.736        E(kin)=747.332       temperature=932.031    |
 | Etotal =886.405    grad(E)=72.976     E(BOND)=338.400    E(ANGL)=407.081    |
 | E(IMPR)=76.494     E(VDW )=23.379     E(CDIH)=24.465     E(NOE )=16.586     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1626.595        E(kin)=807.199       temperature=1006.693   |
 | Etotal =819.396    grad(E)=67.437     E(BOND)=284.082    E(ANGL)=399.475    |
 | E(IMPR)=71.108     E(VDW )=24.184     E(CDIH)=27.674     E(NOE )=12.874     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1608.310        E(kin)=799.317       temperature=996.865    |
 | Etotal =808.992    grad(E)=67.239     E(BOND)=269.978    E(ANGL)=394.144    |
 | E(IMPR)=62.438     E(VDW )=23.274     E(CDIH)=26.459     E(NOE )=32.698     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1615.042        E(kin)=829.846       temperature=1034.937   |
 | Etotal =785.197    grad(E)=67.391     E(BOND)=279.871    E(ANGL)=375.448    |
 | E(IMPR)=53.058     E(VDW )=23.936     E(CDIH)=28.445     E(NOE )=24.439     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1604.110        E(kin)=779.574       temperature=972.242    |
 | Etotal =824.536    grad(E)=69.413     E(BOND)=301.037    E(ANGL)=389.305    |
 | E(IMPR)=69.699     E(VDW )=22.583     E(CDIH)=25.305     E(NOE )=16.607     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1595.625        E(kin)=831.881       temperature=1037.476   |
 | Etotal =763.744    grad(E)=66.281     E(BOND)=284.757    E(ANGL)=338.557    |
 | E(IMPR)=71.169     E(VDW )=21.030     E(CDIH)=31.472     E(NOE )=16.758     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1588.984        E(kin)=825.384       temperature=1029.374   |
 | Etotal =763.600    grad(E)=65.503     E(BOND)=264.961    E(ANGL)=369.933    |
 | E(IMPR)=67.065     E(VDW )=19.186     E(CDIH)=27.342     E(NOE )=15.113     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1590.974        E(kin)=763.871       temperature=952.658    |
 | Etotal =827.103    grad(E)=70.145     E(BOND)=296.356    E(ANGL)=409.478    |
 | E(IMPR)=66.067     E(VDW )=17.799     E(CDIH)=27.393     E(NOE )=10.009     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1603.468        E(kin)=868.527       temperature=1083.179   |
 | Etotal =734.941    grad(E)=63.147     E(BOND)=245.000    E(ANGL)=360.593    |
 | E(IMPR)=57.128     E(VDW )=17.835     E(CDIH)=37.761     E(NOE )=16.625     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1620.934        E(kin)=839.995       temperature=1047.596   |
 | Etotal =780.939    grad(E)=66.826     E(BOND)=267.890    E(ANGL)=385.203    |
 | E(IMPR)=64.387     E(VDW )=18.663     E(CDIH)=36.239     E(NOE )=8.556      |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1606.040        E(kin)=809.634       temperature=1009.731   |
 | Etotal =796.406    grad(E)=68.594     E(BOND)=278.641    E(ANGL)=389.882    |
 | E(IMPR)=65.060     E(VDW )=17.647     E(CDIH)=33.902     E(NOE )=11.274     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1597.588        E(kin)=826.903       temperature=1031.268   |
 | Etotal =770.684    grad(E)=66.588     E(BOND)=295.934    E(ANGL)=332.429    |
 | E(IMPR)=80.321     E(VDW )=17.758     E(CDIH)=31.817     E(NOE )=12.425     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1595.654        E(kin)=789.284       temperature=984.351    |
 | Etotal =806.371    grad(E)=66.415     E(BOND)=275.726    E(ANGL)=406.087    |
 | E(IMPR)=51.464     E(VDW )=18.620     E(CDIH)=36.190     E(NOE )=18.284     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1596.082        E(kin)=843.575       temperature=1052.060   |
 | Etotal =752.507    grad(E)=66.855     E(BOND)=264.281    E(ANGL)=363.543    |
 | E(IMPR)=67.258     E(VDW )=19.709     E(CDIH)=29.803     E(NOE )=7.914      |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1593.456        E(kin)=778.448       temperature=970.837    |
 | Etotal =815.009    grad(E)=68.589     E(BOND)=304.082    E(ANGL)=385.167    |
 | E(IMPR)=61.408     E(VDW )=18.158     E(CDIH)=31.964     E(NOE )=14.230     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1608.857        E(kin)=755.199       temperature=941.843    |
 | Etotal =853.658    grad(E)=71.836     E(BOND)=318.428    E(ANGL)=369.284    |
 | E(IMPR)=76.444     E(VDW )=18.100     E(CDIH)=36.242     E(NOE )=35.160     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1620.315        E(kin)=786.269       temperature=980.591    |
 | Etotal =834.045    grad(E)=71.001     E(BOND)=312.255    E(ANGL)=371.302    |
 | E(IMPR)=88.562     E(VDW )=17.946     E(CDIH)=29.952     E(NOE )=14.029     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1631.735        E(kin)=797.645       temperature=994.779    |
 | Etotal =834.090    grad(E)=70.122     E(BOND)=301.827    E(ANGL)=404.907    |
 | E(IMPR)=55.644     E(VDW )=17.799     E(CDIH)=36.223     E(NOE )=17.691     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1605.913        E(kin)=788.522       temperature=983.401    |
 | Etotal =817.391    grad(E)=66.482     E(BOND)=265.012    E(ANGL)=414.385    |
 | E(IMPR)=66.512     E(VDW )=17.068     E(CDIH)=35.147     E(NOE )=19.267     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1614.826        E(kin)=795.749       temperature=992.414    |
 | Etotal =819.077    grad(E)=67.174     E(BOND)=283.225    E(ANGL)=390.971    |
 | E(IMPR)=68.276     E(VDW )=16.871     E(CDIH)=31.739     E(NOE )=27.995     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1604.980        E(kin)=850.170       temperature=1060.285   |
 | Etotal =754.810    grad(E)=64.924     E(BOND)=251.921    E(ANGL)=373.681    |
 | E(IMPR)=63.354     E(VDW )=16.942     E(CDIH)=31.831     E(NOE )=17.081     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1609.914        E(kin)=793.818       temperature=990.006    |
 | Etotal =816.096    grad(E)=69.329     E(BOND)=284.014    E(ANGL)=394.648    |
 | E(IMPR)=73.330     E(VDW )=19.315     E(CDIH)=30.038     E(NOE )=14.752     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1613.412        E(kin)=799.893       temperature=997.582    |
 | Etotal =813.519    grad(E)=67.965     E(BOND)=286.080    E(ANGL)=396.900    |
 | E(IMPR)=57.003     E(VDW )=20.076     E(CDIH)=30.904     E(NOE )=22.557     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1612.568        E(kin)=783.055       temperature=976.583    |
 | Etotal =829.512    grad(E)=70.904     E(BOND)=304.502    E(ANGL)=399.401    |
 | E(IMPR)=56.755     E(VDW )=20.821     E(CDIH)=35.073     E(NOE )=12.961     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1610.446        E(kin)=783.948       temperature=977.696    |
 | Etotal =826.498    grad(E)=70.474     E(BOND)=265.296    E(ANGL)=406.285    |
 | E(IMPR)=65.946     E(VDW )=20.097     E(CDIH)=39.907     E(NOE )=28.967     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1627.956        E(kin)=837.487       temperature=1044.467   |
 | Etotal =790.469    grad(E)=66.305     E(BOND)=276.158    E(ANGL)=347.461    |
 | E(IMPR)=79.892     E(VDW )=19.795     E(CDIH)=37.561     E(NOE )=29.602     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1639.211        E(kin)=807.293       temperature=1006.811   |
 | Etotal =831.918    grad(E)=70.331     E(BOND)=310.327    E(ANGL)=372.247    |
 | E(IMPR)=74.557     E(VDW )=17.438     E(CDIH)=37.742     E(NOE )=19.608     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1618.684        E(kin)=798.212       temperature=995.486    |
 | Etotal =820.472    grad(E)=69.292     E(BOND)=285.897    E(ANGL)=387.244    |
 | E(IMPR)=83.424     E(VDW )=17.924     E(CDIH)=30.824     E(NOE )=15.159     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1609.300        E(kin)=788.001       temperature=982.752    |
 | Etotal =821.298    grad(E)=68.062     E(BOND)=283.190    E(ANGL)=384.353    |
 | E(IMPR)=72.995     E(VDW )=17.171     E(CDIH)=37.018     E(NOE )=26.571     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1620.493        E(kin)=806.936       temperature=1006.366   |
 | Etotal =813.557    grad(E)=66.467     E(BOND)=291.433    E(ANGL)=370.963    |
 | E(IMPR)=69.220     E(VDW )=19.804     E(CDIH)=37.464     E(NOE )=24.672     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1649.347        E(kin)=851.333       temperature=1061.736   |
 | Etotal =798.013    grad(E)=65.024     E(BOND)=265.829    E(ANGL)=392.378    |
 | E(IMPR)=57.358     E(VDW )=19.031     E(CDIH)=39.535     E(NOE )=23.881     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1640.407        E(kin)=828.284       temperature=1032.990   |
 | Etotal =812.123    grad(E)=69.280     E(BOND)=263.084    E(ANGL)=385.983    |
 | E(IMPR)=91.830     E(VDW )=16.963     E(CDIH)=34.863     E(NOE )=19.401     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1640.117        E(kin)=824.780       temperature=1028.620   |
 | Etotal =815.337    grad(E)=69.616     E(BOND)=324.385    E(ANGL)=341.868    |
 | E(IMPR)=76.577     E(VDW )=16.708     E(CDIH)=36.935     E(NOE )=18.864     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1624.439        E(kin)=808.721       temperature=1008.592   |
 | Etotal =815.718    grad(E)=71.815     E(BOND)=299.212    E(ANGL)=389.127    |
 | E(IMPR)=70.576     E(VDW )=15.366     E(CDIH)=31.777     E(NOE )=9.661      |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1605.350        E(kin)=844.351       temperature=1053.027   |
 | Etotal =760.999    grad(E)=65.285     E(BOND)=261.145    E(ANGL)=353.087    |
 | E(IMPR)=63.417     E(VDW )=15.049     E(CDIH)=34.574     E(NOE )=33.726     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1615.986        E(kin)=792.149       temperature=987.925    |
 | Etotal =823.837    grad(E)=72.656     E(BOND)=342.211    E(ANGL)=359.196    |
 | E(IMPR)=59.305     E(VDW )=14.648     E(CDIH)=27.888     E(NOE )=20.589     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1648.214        E(kin)=799.970       temperature=997.679    |
 | Etotal =848.244    grad(E)=70.543     E(BOND)=291.367    E(ANGL)=412.312    |
 | E(IMPR)=83.383     E(VDW )=15.989     E(CDIH)=28.175     E(NOE )=17.016     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1641.259        E(kin)=819.954       temperature=1022.601   |
 | Etotal =821.305    grad(E)=68.637     E(BOND)=324.122    E(ANGL)=344.332    |
 | E(IMPR)=80.875     E(VDW )=17.311     E(CDIH)=31.970     E(NOE )=22.697     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1617.526        E(kin)=777.685       temperature=969.886    |
 | Etotal =839.841    grad(E)=70.454     E(BOND)=280.658    E(ANGL)=397.531    |
 | E(IMPR)=91.310     E(VDW )=17.556     E(CDIH)=37.643     E(NOE )=15.142     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1626.505        E(kin)=796.636       temperature=993.520    |
 | Etotal =829.869    grad(E)=70.323     E(BOND)=312.830    E(ANGL)=386.471    |
 | E(IMPR)=64.113     E(VDW )=18.851     E(CDIH)=27.709     E(NOE )=19.895     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1622.910        E(kin)=796.745       temperature=993.657    |
 | Etotal =826.165    grad(E)=71.088     E(BOND)=311.534    E(ANGL)=367.209    |
 | E(IMPR)=91.371     E(VDW )=21.615     E(CDIH)=21.656     E(NOE )=12.781     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1628.542        E(kin)=802.917       temperature=1001.353   |
 | Etotal =825.625    grad(E)=68.779     E(BOND)=281.340    E(ANGL)=388.307    |
 | E(IMPR)=78.379     E(VDW )=21.444     E(CDIH)=32.737     E(NOE )=23.419     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1617.554        E(kin)=842.915       temperature=1051.237   |
 | Etotal =774.639    grad(E)=65.123     E(BOND)=299.666    E(ANGL)=330.307    |
 | E(IMPR)=69.604     E(VDW )=22.819     E(CDIH)=29.494     E(NOE )=22.748     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1619.379        E(kin)=801.258       temperature=999.284    |
 | Etotal =818.121    grad(E)=70.167     E(BOND)=265.012    E(ANGL)=416.330    |
 | E(IMPR)=68.552     E(VDW )=22.511     E(CDIH)=29.324     E(NOE )=16.393     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1634.494        E(kin)=815.063       temperature=1016.501   |
 | Etotal =819.431    grad(E)=71.972     E(BOND)=283.680    E(ANGL)=372.060    |
 | E(IMPR)=87.818     E(VDW )=20.583     E(CDIH)=26.304     E(NOE )=28.986     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1656.171        E(kin)=811.883       temperature=1012.536   |
 | Etotal =844.288    grad(E)=71.724     E(BOND)=295.862    E(ANGL)=380.517    |
 | E(IMPR)=100.286    E(VDW )=20.668     E(CDIH)=26.300     E(NOE )=20.655     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1620.415        E(kin)=800.698       temperature=998.586    |
 | Etotal =819.718    grad(E)=70.168     E(BOND)=277.927    E(ANGL)=392.905    |
 | E(IMPR)=71.613     E(VDW )=20.502     E(CDIH)=22.627     E(NOE )=34.143     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2867.367        E(kin)=823.043       temperature=1026.453   |
 | Etotal =2044.324   grad(E)=167.927    E(BOND)=272.893    E(ANGL)=923.994    |
 | E(IMPR)=776.461    E(VDW )=20.175     E(CDIH)=31.478     E(NOE )=19.323     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1862.178        E(kin)=841.773       temperature=1049.812   |
 | Etotal =1020.405   grad(E)=108.578    E(BOND)=334.447    E(ANGL)=435.819    |
 | E(IMPR)=167.374    E(VDW )=20.500     E(CDIH)=37.896     E(NOE )=24.370     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1787.603        E(kin)=840.159       temperature=1047.800   |
 | Etotal =947.444    grad(E)=111.922    E(BOND)=278.526    E(ANGL)=415.405    |
 | E(IMPR)=174.487    E(VDW )=20.005     E(CDIH)=37.484     E(NOE )=21.538     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1785.956        E(kin)=774.330       temperature=965.702    |
 | Etotal =1011.626   grad(E)=120.111    E(BOND)=273.051    E(ANGL)=438.541    |
 | E(IMPR)=221.062    E(VDW )=21.391     E(CDIH)=35.892     E(NOE )=21.689     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1758.302        E(kin)=775.719       temperature=967.434    |
 | Etotal =982.583    grad(E)=119.811    E(BOND)=267.471    E(ANGL)=446.995    |
 | E(IMPR)=192.588    E(VDW )=23.649     E(CDIH)=25.104     E(NOE )=26.775     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1766.123        E(kin)=734.376       temperature=915.873    |
 | Etotal =1031.747   grad(E)=117.262    E(BOND)=317.911    E(ANGL)=435.599    |
 | E(IMPR)=204.879    E(VDW )=25.728     E(CDIH)=26.856     E(NOE )=20.773     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1770.021        E(kin)=821.166       temperature=1024.113   |
 | Etotal =948.855    grad(E)=109.489    E(BOND)=313.245    E(ANGL)=395.414    |
 | E(IMPR)=167.176    E(VDW )=26.105     E(CDIH)=29.070     E(NOE )=17.845     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1774.590        E(kin)=768.718       temperature=958.703    |
 | Etotal =1005.872   grad(E)=113.396    E(BOND)=313.227    E(ANGL)=446.576    |
 | E(IMPR)=160.403    E(VDW )=25.815     E(CDIH)=30.961     E(NOE )=28.890     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1785.291        E(kin)=813.657       temperature=1014.748   |
 | Etotal =971.634    grad(E)=110.227    E(BOND)=270.763    E(ANGL)=426.595    |
 | E(IMPR)=197.178    E(VDW )=25.296     E(CDIH)=29.460     E(NOE )=22.343     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1743.706        E(kin)=764.094       temperature=952.936    |
 | Etotal =979.612    grad(E)=110.697    E(BOND)=302.872    E(ANGL)=443.489    |
 | E(IMPR)=155.297    E(VDW )=23.924     E(CDIH)=26.730     E(NOE )=27.299     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1727.459        E(kin)=837.664       temperature=1044.688   |
 | Etotal =889.796    grad(E)=102.544    E(BOND)=280.991    E(ANGL)=412.234    |
 | E(IMPR)=124.670    E(VDW )=23.321     E(CDIH)=27.954     E(NOE )=20.625     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1731.106        E(kin)=811.481       temperature=1012.034   |
 | Etotal =919.625    grad(E)=101.141    E(BOND)=303.588    E(ANGL)=422.908    |
 | E(IMPR)=118.850    E(VDW )=21.333     E(CDIH)=39.131     E(NOE )=13.814     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1740.412        E(kin)=800.776       temperature=998.684    |
 | Etotal =939.636    grad(E)=106.176    E(BOND)=286.499    E(ANGL)=429.824    |
 | E(IMPR)=153.734    E(VDW )=21.332     E(CDIH)=40.077     E(NOE )=8.170      |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1749.603        E(kin)=763.530       temperature=952.233    |
 | Etotal =986.073    grad(E)=114.426    E(BOND)=297.275    E(ANGL)=436.223    |
 | E(IMPR)=182.602    E(VDW )=21.353     E(CDIH)=36.282     E(NOE )=12.337     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1732.338        E(kin)=820.101       temperature=1022.785   |
 | Etotal =912.237    grad(E)=110.188    E(BOND)=295.803    E(ANGL)=412.994    |
 | E(IMPR)=134.817    E(VDW )=18.105     E(CDIH)=26.824     E(NOE )=23.693     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1727.021        E(kin)=788.494       temperature=983.366    |
 | Etotal =938.528    grad(E)=107.702    E(BOND)=286.304    E(ANGL)=425.940    |
 | E(IMPR)=165.326    E(VDW )=16.786     E(CDIH)=26.589     E(NOE )=17.583     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1744.154        E(kin)=775.312       temperature=966.927    |
 | Etotal =968.842    grad(E)=109.536    E(BOND)=292.622    E(ANGL)=479.214    |
 | E(IMPR)=123.592    E(VDW )=16.243     E(CDIH)=28.236     E(NOE )=28.934     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1718.700        E(kin)=814.863       temperature=1016.252   |
 | Etotal =903.838    grad(E)=106.486    E(BOND)=276.777    E(ANGL)=436.679    |
 | E(IMPR)=123.161    E(VDW )=17.099     E(CDIH)=31.721     E(NOE )=18.401     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1708.774        E(kin)=822.673       temperature=1025.993   |
 | Etotal =886.100    grad(E)=104.335    E(BOND)=300.471    E(ANGL)=412.621    |
 | E(IMPR)=114.873    E(VDW )=16.820     E(CDIH)=23.265     E(NOE )=18.049     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1732.626        E(kin)=810.217       temperature=1010.457   |
 | Etotal =922.409    grad(E)=107.593    E(BOND)=258.043    E(ANGL)=468.042    |
 | E(IMPR)=128.960    E(VDW )=18.084     E(CDIH)=24.211     E(NOE )=25.070     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1731.601        E(kin)=785.024       temperature=979.039    |
 | Etotal =946.577    grad(E)=109.453    E(BOND)=293.681    E(ANGL)=472.515    |
 | E(IMPR)=115.903    E(VDW )=18.066     E(CDIH)=30.744     E(NOE )=15.668     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1734.448        E(kin)=793.847       temperature=990.042    |
 | Etotal =940.601    grad(E)=107.899    E(BOND)=262.538    E(ANGL)=481.482    |
 | E(IMPR)=129.937    E(VDW )=16.512     E(CDIH)=34.279     E(NOE )=15.854     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1725.619        E(kin)=788.108       temperature=982.884    |
 | Etotal =937.511    grad(E)=106.129    E(BOND)=321.916    E(ANGL)=393.333    |
 | E(IMPR)=144.262    E(VDW )=13.961     E(CDIH)=32.030     E(NOE )=32.008     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1716.157        E(kin)=818.862       temperature=1021.239   |
 | Etotal =897.295    grad(E)=102.160    E(BOND)=309.620    E(ANGL)=411.506    |
 | E(IMPR)=111.473    E(VDW )=13.651     E(CDIH)=28.108     E(NOE )=22.937     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1740.293        E(kin)=768.384       temperature=958.286    |
 | Etotal =971.909    grad(E)=104.545    E(BOND)=339.547    E(ANGL)=457.594    |
 | E(IMPR)=97.929     E(VDW )=14.339     E(CDIH)=33.401     E(NOE )=29.098     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1746.475        E(kin)=832.149       temperature=1037.810   |
 | Etotal =914.326    grad(E)=99.798     E(BOND)=320.658    E(ANGL)=399.849    |
 | E(IMPR)=122.718    E(VDW )=14.914     E(CDIH)=33.213     E(NOE )=22.974     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1718.622        E(kin)=807.448       temperature=1007.005   |
 | Etotal =911.174    grad(E)=99.478     E(BOND)=278.944    E(ANGL)=418.402    |
 | E(IMPR)=149.566    E(VDW )=14.597     E(CDIH)=27.831     E(NOE )=21.835     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1711.640        E(kin)=849.161       temperature=1059.026   |
 | Etotal =862.479    grad(E)=98.786     E(BOND)=245.328    E(ANGL)=422.509    |
 | E(IMPR)=126.788    E(VDW )=15.047     E(CDIH)=29.600     E(NOE )=23.207     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1728.335        E(kin)=799.078       temperature=996.566    |
 | Etotal =929.257    grad(E)=102.808    E(BOND)=284.570    E(ANGL)=439.920    |
 | E(IMPR)=145.606    E(VDW )=14.685     E(CDIH)=29.398     E(NOE )=15.078     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1694.763        E(kin)=811.826       temperature=1012.465   |
 | Etotal =882.937    grad(E)=99.226     E(BOND)=279.318    E(ANGL)=430.949    |
 | E(IMPR)=117.269    E(VDW )=14.533     E(CDIH)=26.380     E(NOE )=14.488     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1721.926        E(kin)=782.509       temperature=975.902    |
 | Etotal =939.418    grad(E)=105.618    E(BOND)=263.510    E(ANGL)=459.339    |
 | E(IMPR)=146.290    E(VDW )=15.202     E(CDIH)=36.833     E(NOE )=18.243     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1734.752        E(kin)=833.957       temperature=1040.065   |
 | Etotal =900.794    grad(E)=108.964    E(BOND)=327.205    E(ANGL)=363.156    |
 | E(IMPR)=145.171    E(VDW )=15.140     E(CDIH)=31.319     E(NOE )=18.803     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1713.001        E(kin)=839.266       temperature=1046.686   |
 | Etotal =873.734    grad(E)=98.471     E(BOND)=267.305    E(ANGL)=418.485    |
 | E(IMPR)=132.178    E(VDW )=15.016     E(CDIH)=22.581     E(NOE )=18.169     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1700.003        E(kin)=769.944       temperature=960.231    |
 | Etotal =930.059    grad(E)=101.505    E(BOND)=323.868    E(ANGL)=439.471    |
 | E(IMPR)=108.572    E(VDW )=15.321     E(CDIH)=27.384     E(NOE )=15.443     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1704.286        E(kin)=815.924       temperature=1017.576   |
 | Etotal =888.361    grad(E)=99.714     E(BOND)=271.845    E(ANGL)=407.582    |
 | E(IMPR)=141.223    E(VDW )=15.949     E(CDIH)=35.468     E(NOE )=16.294     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1719.479        E(kin)=770.358       temperature=960.748    |
 | Etotal =949.121    grad(E)=102.463    E(BOND)=310.570    E(ANGL)=449.189    |
 | E(IMPR)=119.340    E(VDW )=16.086     E(CDIH)=37.376     E(NOE )=16.561     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1705.658        E(kin)=856.348       temperature=1067.990   |
 | Etotal =849.310    grad(E)=96.424     E(BOND)=284.066    E(ANGL)=418.825    |
 | E(IMPR)=84.664     E(VDW )=17.077     E(CDIH)=32.734     E(NOE )=11.944     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1694.242        E(kin)=798.742       temperature=996.147    |
 | Etotal =895.499    grad(E)=98.133     E(BOND)=309.524    E(ANGL)=420.137    |
 | E(IMPR)=95.627     E(VDW )=16.758     E(CDIH)=33.792     E(NOE )=19.660     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1700.450        E(kin)=841.095       temperature=1048.967   |
 | Etotal =859.356    grad(E)=95.719     E(BOND)=312.986    E(ANGL)=399.708    |
 | E(IMPR)=83.894     E(VDW )=17.854     E(CDIH)=28.779     E(NOE )=16.134     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1708.386        E(kin)=809.231       temperature=1009.228   |
 | Etotal =899.155    grad(E)=97.668     E(BOND)=290.084    E(ANGL)=439.920    |
 | E(IMPR)=105.638    E(VDW )=18.952     E(CDIH)=28.096     E(NOE )=16.464     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1710.434        E(kin)=778.489       temperature=970.888    |
 | Etotal =931.945    grad(E)=101.440    E(BOND)=320.605    E(ANGL)=438.215    |
 | E(IMPR)=110.719    E(VDW )=18.835     E(CDIH)=29.952     E(NOE )=13.618     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1702.094        E(kin)=737.333       temperature=919.561    |
 | Etotal =964.761    grad(E)=105.048    E(BOND)=357.827    E(ANGL)=424.896    |
 | E(IMPR)=109.433    E(VDW )=19.265     E(CDIH)=28.487     E(NOE )=24.854     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1719.463        E(kin)=762.876       temperature=951.417    |
 | Etotal =956.586    grad(E)=103.998    E(BOND)=327.044    E(ANGL)=441.336    |
 | E(IMPR)=110.825    E(VDW )=18.194     E(CDIH)=30.444     E(NOE )=28.744     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1722.829        E(kin)=802.386       temperature=1000.691   |
 | Etotal =920.443    grad(E)=101.537    E(BOND)=281.538    E(ANGL)=449.288    |
 | E(IMPR)=126.764    E(VDW )=17.443     E(CDIH)=31.077     E(NOE )=14.332     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1719.738        E(kin)=777.300       temperature=969.406    |
 | Etotal =942.438    grad(E)=99.918     E(BOND)=324.373    E(ANGL)=446.093    |
 | E(IMPR)=104.231    E(VDW )=15.457     E(CDIH)=39.397     E(NOE )=12.888     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1705.843        E(kin)=846.199       temperature=1055.332   |
 | Etotal =859.645    grad(E)=93.708     E(BOND)=309.752    E(ANGL)=379.014    |
 | E(IMPR)=105.497    E(VDW )=15.845     E(CDIH)=34.609     E(NOE )=14.927     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1719.634        E(kin)=850.422       temperature=1060.599   |
 | Etotal =869.213    grad(E)=97.575     E(BOND)=272.763    E(ANGL)=419.218    |
 | E(IMPR)=107.189    E(VDW )=15.218     E(CDIH)=27.837     E(NOE )=26.987     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1715.938        E(kin)=786.527       temperature=980.914    |
 | Etotal =929.411    grad(E)=103.964    E(BOND)=294.443    E(ANGL)=472.295    |
 | E(IMPR)=97.708     E(VDW )=16.820     E(CDIH)=31.374     E(NOE )=16.770     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1723.515        E(kin)=788.787       temperature=983.732    |
 | Etotal =934.728    grad(E)=99.109     E(BOND)=331.673    E(ANGL)=417.854    |
 | E(IMPR)=117.438    E(VDW )=17.013     E(CDIH)=32.152     E(NOE )=18.599     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1727.983        E(kin)=792.806       temperature=988.743    |
 | Etotal =935.177    grad(E)=103.610    E(BOND)=322.350    E(ANGL)=424.968    |
 | E(IMPR)=111.339    E(VDW )=17.396     E(CDIH)=33.678     E(NOE )=25.445     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1723.582        E(kin)=823.082       temperature=1026.502   |
 | Etotal =900.500    grad(E)=99.050     E(BOND)=331.295    E(ANGL)=389.215    |
 | E(IMPR)=116.305    E(VDW )=16.751     E(CDIH)=31.059     E(NOE )=15.876     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1699.299        E(kin)=802.445       temperature=1000.765   |
 | Etotal =896.854    grad(E)=94.632     E(BOND)=282.091    E(ANGL)=426.064    |
 | E(IMPR)=121.943    E(VDW )=15.802     E(CDIH)=29.398     E(NOE )=21.555     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1702.982        E(kin)=774.467       temperature=965.872    |
 | Etotal =928.515    grad(E)=99.635     E(BOND)=287.964    E(ANGL)=456.991    |
 | E(IMPR)=127.314    E(VDW )=16.342     E(CDIH)=27.838     E(NOE )=12.067     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1723.049        E(kin)=797.459       temperature=994.547    |
 | Etotal =925.590    grad(E)=100.822    E(BOND)=307.582    E(ANGL)=437.532    |
 | E(IMPR)=103.911    E(VDW )=16.846     E(CDIH)=31.743     E(NOE )=27.976     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1743.894        E(kin)=805.967       temperature=1005.157   |
 | Etotal =937.927    grad(E)=101.775    E(BOND)=362.929    E(ANGL)=404.955    |
 | E(IMPR)=89.676     E(VDW )=18.268     E(CDIH)=39.068     E(NOE )=23.031     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1722.939        E(kin)=777.064       temperature=969.111    |
 | Etotal =945.875    grad(E)=99.384     E(BOND)=293.717    E(ANGL)=473.343    |
 | E(IMPR)=120.822    E(VDW )=18.552     E(CDIH)=27.248     E(NOE )=12.194     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1716.257        E(kin)=824.158       temperature=1027.844   |
 | Etotal =892.099    grad(E)=96.792     E(BOND)=288.580    E(ANGL)=420.759    |
 | E(IMPR)=116.745    E(VDW )=20.404     E(CDIH)=30.549     E(NOE )=15.062     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1735.194        E(kin)=755.779       temperature=942.565    |
 | Etotal =979.415    grad(E)=103.806    E(BOND)=366.594    E(ANGL)=394.543    |
 | E(IMPR)=152.851    E(VDW )=19.847     E(CDIH)=37.255     E(NOE )=8.325      |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1725.558        E(kin)=771.506       temperature=962.180    |
 | Etotal =954.052    grad(E)=101.774    E(BOND)=286.396    E(ANGL)=463.172    |
 | E(IMPR)=133.887    E(VDW )=19.319     E(CDIH)=44.831     E(NOE )=6.446      |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1717.518        E(kin)=843.980       temperature=1052.565   |
 | Etotal =873.538    grad(E)=99.054     E(BOND)=293.523    E(ANGL)=389.220    |
 | E(IMPR)=120.411    E(VDW )=17.833     E(CDIH)=36.222     E(NOE )=16.329     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1727.856        E(kin)=811.770       temperature=1012.394   |
 | Etotal =916.086    grad(E)=101.899    E(BOND)=304.026    E(ANGL)=431.367    |
 | E(IMPR)=119.032    E(VDW )=16.379     E(CDIH)=32.919     E(NOE )=12.363     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1713.062        E(kin)=790.368       temperature=985.703    |
 | Etotal =922.694    grad(E)=100.669    E(BOND)=312.403    E(ANGL)=434.034    |
 | E(IMPR)=116.635    E(VDW )=15.070     E(CDIH)=24.083     E(NOE )=20.469     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1719.367        E(kin)=839.364       temperature=1046.809   |
 | Etotal =880.003    grad(E)=101.125    E(BOND)=310.832    E(ANGL)=401.933    |
 | E(IMPR)=96.574     E(VDW )=14.869     E(CDIH)=33.101     E(NOE )=22.693     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1723.417        E(kin)=821.410       temperature=1024.417   |
 | Etotal =902.007    grad(E)=98.798     E(BOND)=287.607    E(ANGL)=443.918    |
 | E(IMPR)=93.594     E(VDW )=14.421     E(CDIH)=41.977     E(NOE )=20.491     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1761.232        E(kin)=768.960       temperature=959.004    |
 | Etotal =992.272    grad(E)=110.424    E(BOND)=317.560    E(ANGL)=450.269    |
 | E(IMPR)=158.233    E(VDW )=14.500     E(CDIH)=31.833     E(NOE )=19.877     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1747.829        E(kin)=790.597       temperature=985.989    |
 | Etotal =957.231    grad(E)=110.158    E(BOND)=321.270    E(ANGL)=383.596    |
 | E(IMPR)=167.641    E(VDW )=14.047     E(CDIH)=34.819     E(NOE )=35.859     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1723.010        E(kin)=850.210       temperature=1060.335   |
 | Etotal =872.800    grad(E)=104.417    E(BOND)=262.940    E(ANGL)=421.396    |
 | E(IMPR)=128.683    E(VDW )=13.970     E(CDIH)=28.602     E(NOE )=17.208     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1696.163        E(kin)=804.226       temperature=1002.986   |
 | Etotal =891.938    grad(E)=99.422     E(BOND)=292.409    E(ANGL)=406.086    |
 | E(IMPR)=132.254    E(VDW )=13.256     E(CDIH)=36.301     E(NOE )=11.632     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1731.743        E(kin)=802.275       temperature=1000.553   |
 | Etotal =929.468    grad(E)=103.805    E(BOND)=319.848    E(ANGL)=426.537    |
 | E(IMPR)=119.939    E(VDW )=13.912     E(CDIH)=32.402     E(NOE )=16.830     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1737.515        E(kin)=834.610       temperature=1040.879   |
 | Etotal =902.905    grad(E)=101.501    E(BOND)=302.159    E(ANGL)=422.969    |
 | E(IMPR)=103.287    E(VDW )=12.975     E(CDIH)=28.868     E(NOE )=32.646     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1738.037        E(kin)=790.472       temperature=985.832    |
 | Etotal =947.566    grad(E)=102.476    E(BOND)=313.449    E(ANGL)=463.166    |
 | E(IMPR)=93.748     E(VDW )=14.504     E(CDIH)=31.662     E(NOE )=31.037     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1747.730        E(kin)=801.099       temperature=999.086    |
 | Etotal =946.632    grad(E)=106.553    E(BOND)=271.008    E(ANGL)=459.435    |
 | E(IMPR)=144.053    E(VDW )=14.878     E(CDIH)=35.017     E(NOE )=22.240     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1752.207        E(kin)=783.245       temperature=976.820    |
 | Etotal =968.962    grad(E)=111.612    E(BOND)=304.205    E(ANGL)=449.669    |
 | E(IMPR)=133.939    E(VDW )=14.805     E(CDIH)=41.983     E(NOE )=24.361     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1746.080        E(kin)=794.406       temperature=990.740    |
 | Etotal =951.674    grad(E)=106.618    E(BOND)=317.613    E(ANGL)=435.727    |
 | E(IMPR)=122.298    E(VDW )=14.552     E(CDIH)=41.688     E(NOE )=19.796     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1712.323        E(kin)=810.702       temperature=1011.063   |
 | Etotal =901.621    grad(E)=101.848    E(BOND)=297.385    E(ANGL)=446.540    |
 | E(IMPR)=92.497     E(VDW )=14.375     E(CDIH)=37.634     E(NOE )=13.190     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1709.968        E(kin)=821.955       temperature=1025.096   |
 | Etotal =888.014    grad(E)=100.890    E(BOND)=298.003    E(ANGL)=435.689    |
 | E(IMPR)=88.689     E(VDW )=14.377     E(CDIH)=35.875     E(NOE )=15.381     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1717.774        E(kin)=802.612       temperature=1000.973   |
 | Etotal =915.162    grad(E)=101.634    E(BOND)=324.443    E(ANGL)=427.540    |
 | E(IMPR)=87.309     E(VDW )=14.357     E(CDIH)=36.613     E(NOE )=24.901     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1724.949        E(kin)=836.672       temperature=1043.451   |
 | Etotal =888.277    grad(E)=99.981     E(BOND)=276.419    E(ANGL)=454.809    |
 | E(IMPR)=92.397     E(VDW )=15.340     E(CDIH)=34.321     E(NOE )=14.991     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1740.361        E(kin)=773.754       temperature=964.984    |
 | Etotal =966.606    grad(E)=105.060    E(BOND)=304.347    E(ANGL)=471.913    |
 | E(IMPR)=114.565    E(VDW )=13.853     E(CDIH)=34.930     E(NOE )=26.998     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1740.720        E(kin)=865.535       temperature=1079.448   |
 | Etotal =875.185    grad(E)=102.653    E(BOND)=294.649    E(ANGL)=414.744    |
 | E(IMPR)=94.992     E(VDW )=13.973     E(CDIH)=31.709     E(NOE )=25.118     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1723.587        E(kin)=801.613       temperature=999.728    |
 | Etotal =921.974    grad(E)=101.558    E(BOND)=336.873    E(ANGL)=437.710    |
 | E(IMPR)=79.268     E(VDW )=13.575     E(CDIH)=34.909     E(NOE )=19.639     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1709.030        E(kin)=830.384       temperature=1035.609   |
 | Etotal =878.646    grad(E)=99.107     E(BOND)=295.333    E(ANGL)=416.972    |
 | E(IMPR)=93.641     E(VDW )=14.510     E(CDIH)=30.952     E(NOE )=27.238     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1734.563        E(kin)=838.643       temperature=1045.910   |
 | Etotal =895.920    grad(E)=104.407    E(BOND)=269.208    E(ANGL)=440.939    |
 | E(IMPR)=112.185    E(VDW )=13.536     E(CDIH)=34.556     E(NOE )=25.496     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1704.664        E(kin)=868.189       temperature=1082.757   |
 | Etotal =836.476    grad(E)=95.936     E(BOND)=258.549    E(ANGL)=400.605    |
 | E(IMPR)=114.999    E(VDW )=13.833     E(CDIH)=32.972     E(NOE )=15.517     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1720.067        E(kin)=772.845       temperature=963.849    |
 | Etotal =947.222    grad(E)=105.053    E(BOND)=318.964    E(ANGL)=458.590    |
 | E(IMPR)=109.521    E(VDW )=14.244     E(CDIH)=27.226     E(NOE )=18.676     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1728.845        E(kin)=823.790       temperature=1027.385   |
 | Etotal =905.055    grad(E)=102.727    E(BOND)=300.182    E(ANGL)=422.976    |
 | E(IMPR)=122.671    E(VDW )=13.984     E(CDIH)=25.918     E(NOE )=19.323     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1718.044        E(kin)=836.862       temperature=1043.689   |
 | Etotal =881.181    grad(E)=104.634    E(BOND)=300.666    E(ANGL)=428.719    |
 | E(IMPR)=95.457     E(VDW )=14.031     E(CDIH)=27.528     E(NOE )=14.781     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1704.702        E(kin)=804.600       temperature=1003.453   |
 | Etotal =900.102    grad(E)=104.859    E(BOND)=306.165    E(ANGL)=424.220    |
 | E(IMPR)=114.976    E(VDW )=13.282     E(CDIH)=28.247     E(NOE )=13.212     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1698.651        E(kin)=816.254       temperature=1017.986   |
 | Etotal =882.398    grad(E)=100.831    E(BOND)=290.087    E(ANGL)=428.498    |
 | E(IMPR)=108.977    E(VDW )=15.487     E(CDIH)=26.477     E(NOE )=12.872     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1703.303        E(kin)=819.010       temperature=1021.424   |
 | Etotal =884.293    grad(E)=103.833    E(BOND)=302.905    E(ANGL)=422.952    |
 | E(IMPR)=92.881     E(VDW )=15.144     E(CDIH)=27.011     E(NOE )=23.400     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1689.125        E(kin)=849.904       temperature=1059.954   |
 | Etotal =839.220    grad(E)=99.331     E(BOND)=304.568    E(ANGL)=377.550    |
 | E(IMPR)=97.459     E(VDW )=15.362     E(CDIH)=25.599     E(NOE )=18.684     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1708.407        E(kin)=779.737       temperature=972.445    |
 | Etotal =928.670    grad(E)=107.658    E(BOND)=293.459    E(ANGL)=448.246    |
 | E(IMPR)=125.322    E(VDW )=15.968     E(CDIH)=28.006     E(NOE )=17.668     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1719.714        E(kin)=772.451       temperature=963.358    |
 | Etotal =947.264    grad(E)=103.834    E(BOND)=303.020    E(ANGL)=458.294    |
 | E(IMPR)=117.206    E(VDW )=16.022     E(CDIH)=29.948     E(NOE )=22.773     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1712.024        E(kin)=836.068       temperature=1042.698   |
 | Etotal =875.956    grad(E)=103.676    E(BOND)=270.591    E(ANGL)=421.407    |
 | E(IMPR)=125.329    E(VDW )=15.961     E(CDIH)=27.984     E(NOE )=14.683     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1712.487        E(kin)=781.115       temperature=974.164    |
 | Etotal =931.371    grad(E)=103.744    E(BOND)=309.877    E(ANGL)=420.334    |
 | E(IMPR)=132.139    E(VDW )=16.399     E(CDIH)=29.061     E(NOE )=23.562     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1708.190        E(kin)=811.289       temperature=1011.794   |
 | Etotal =896.901    grad(E)=100.654    E(BOND)=350.707    E(ANGL)=398.292    |
 | E(IMPR)=83.576     E(VDW )=17.210     E(CDIH)=29.138     E(NOE )=17.979     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1716.207        E(kin)=797.323       temperature=994.377    |
 | Etotal =918.884    grad(E)=101.831    E(BOND)=313.936    E(ANGL)=435.070    |
 | E(IMPR)=99.969     E(VDW )=18.214     E(CDIH)=27.264     E(NOE )=24.432     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1721.815        E(kin)=752.746       temperature=938.784    |
 | Etotal =969.068    grad(E)=104.608    E(BOND)=349.444    E(ANGL)=426.385    |
 | E(IMPR)=126.785    E(VDW )=18.934     E(CDIH)=29.560     E(NOE )=17.960     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1727.221        E(kin)=778.105       temperature=970.409    |
 | Etotal =949.116    grad(E)=108.909    E(BOND)=311.322    E(ANGL)=479.220    |
 | E(IMPR)=104.151    E(VDW )=18.700     E(CDIH)=28.019     E(NOE )=7.705      |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1722.966        E(kin)=763.204       temperature=951.826    |
 | Etotal =959.762    grad(E)=107.528    E(BOND)=334.127    E(ANGL)=439.666    |
 | E(IMPR)=114.847    E(VDW )=16.881     E(CDIH)=30.788     E(NOE )=23.452     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1709.137        E(kin)=814.336       temperature=1015.595   |
 | Etotal =894.800    grad(E)=101.633    E(BOND)=303.242    E(ANGL)=423.869    |
 | E(IMPR)=112.416    E(VDW )=14.946     E(CDIH)=31.473     E(NOE )=8.855      |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1698.361        E(kin)=824.599       temperature=1028.394   |
 | Etotal =873.762    grad(E)=99.386     E(BOND)=327.811    E(ANGL)=396.848    |
 | E(IMPR)=90.180     E(VDW )=15.211     E(CDIH)=27.228     E(NOE )=16.482     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1704.269        E(kin)=799.343       temperature=996.897    |
 | Etotal =904.925    grad(E)=103.775    E(BOND)=294.582    E(ANGL)=405.106    |
 | E(IMPR)=146.815    E(VDW )=15.284     E(CDIH)=26.044     E(NOE )=17.094     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1735.620        E(kin)=766.600       temperature=956.061    |
 | Etotal =969.019    grad(E)=106.868    E(BOND)=320.068    E(ANGL)=463.751    |
 | E(IMPR)=121.730    E(VDW )=16.836     E(CDIH)=29.365     E(NOE )=17.270     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1741.761        E(kin)=791.731       temperature=987.404    |
 | Etotal =950.030    grad(E)=107.340    E(BOND)=304.011    E(ANGL)=418.048    |
 | E(IMPR)=150.624    E(VDW )=17.154     E(CDIH)=34.441     E(NOE )=25.752     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1710.742        E(kin)=793.292       temperature=989.350    |
 | Etotal =917.450    grad(E)=103.207    E(BOND)=298.500    E(ANGL)=432.846    |
 | E(IMPR)=118.467    E(VDW )=16.255     E(CDIH)=28.343     E(NOE )=23.039     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1718.510        E(kin)=841.181       temperature=1049.075   |
 | Etotal =877.329    grad(E)=101.962    E(BOND)=334.979    E(ANGL)=388.510    |
 | E(IMPR)=101.730    E(VDW )=14.501     E(CDIH)=25.720     E(NOE )=11.890     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1706.007        E(kin)=811.553       temperature=1012.124   |
 | Etotal =894.454    grad(E)=98.459     E(BOND)=300.564    E(ANGL)=419.528    |
 | E(IMPR)=113.334    E(VDW )=14.034     E(CDIH)=29.827     E(NOE )=17.168     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1701.062        E(kin)=772.563       temperature=963.497    |
 | Etotal =928.499    grad(E)=102.942    E(BOND)=317.861    E(ANGL)=437.122    |
 | E(IMPR)=119.815    E(VDW )=12.621     E(CDIH)=30.425     E(NOE )=10.654     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1708.282        E(kin)=831.388       temperature=1036.861   |
 | Etotal =876.894    grad(E)=102.094    E(BOND)=297.213    E(ANGL)=396.819    |
 | E(IMPR)=125.331    E(VDW )=12.704     E(CDIH)=32.986     E(NOE )=11.842     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1728.668        E(kin)=794.137       temperature=990.404    |
 | Etotal =934.531    grad(E)=105.255    E(BOND)=302.796    E(ANGL)=461.688    |
 | E(IMPR)=103.970    E(VDW )=12.697     E(CDIH)=36.965     E(NOE )=16.415     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1728.946        E(kin)=808.883       temperature=1008.794   |
 | Etotal =920.063    grad(E)=108.982    E(BOND)=305.851    E(ANGL)=444.018    |
 | E(IMPR)=107.910    E(VDW )=12.082     E(CDIH)=35.745     E(NOE )=14.458     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1712.011        E(kin)=805.860       temperature=1005.024   |
 | Etotal =906.151    grad(E)=103.799    E(BOND)=323.660    E(ANGL)=402.639    |
 | E(IMPR)=116.486    E(VDW )=11.758     E(CDIH)=29.992     E(NOE )=21.615     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1695.516        E(kin)=785.448       temperature=979.568    |
 | Etotal =910.068    grad(E)=98.630     E(BOND)=321.517    E(ANGL)=438.932    |
 | E(IMPR)=90.693     E(VDW )=12.433     E(CDIH)=24.015     E(NOE )=22.478     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1696.341        E(kin)=815.185       temperature=1016.654   |
 | Etotal =881.156    grad(E)=100.994    E(BOND)=319.691    E(ANGL)=396.760    |
 | E(IMPR)=102.328    E(VDW )=12.963     E(CDIH)=30.486     E(NOE )=18.927     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1714.444        E(kin)=831.744       temperature=1037.306   |
 | Etotal =882.700    grad(E)=104.826    E(BOND)=284.286    E(ANGL)=427.359    |
 | E(IMPR)=116.794    E(VDW )=13.489     E(CDIH)=31.595     E(NOE )=9.177      |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1743.027        E(kin)=798.415       temperature=995.740    |
 | Etotal =944.612    grad(E)=109.923    E(BOND)=303.063    E(ANGL)=446.995    |
 | E(IMPR)=128.651    E(VDW )=14.353     E(CDIH)=31.701     E(NOE )=19.849     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1727.123        E(kin)=786.469       temperature=980.840    |
 | Etotal =940.654    grad(E)=107.009    E(BOND)=299.937    E(ANGL)=459.535    |
 | E(IMPR)=111.813    E(VDW )=15.204     E(CDIH)=28.484     E(NOE )=25.681     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1721.678        E(kin)=776.529       temperature=968.444    |
 | Etotal =945.149    grad(E)=105.926    E(BOND)=291.399    E(ANGL)=447.074    |
 | E(IMPR)=135.746    E(VDW )=15.523     E(CDIH)=27.577     E(NOE )=27.831     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1747.799        E(kin)=785.479       temperature=979.606    |
 | Etotal =962.320    grad(E)=107.900    E(BOND)=341.374    E(ANGL)=435.587    |
 | E(IMPR)=114.259    E(VDW )=16.396     E(CDIH)=27.456     E(NOE )=27.247     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1692.048        E(kin)=818.759       temperature=1021.110   |
 | Etotal =873.290    grad(E)=101.151    E(BOND)=328.929    E(ANGL)=378.495    |
 | E(IMPR)=100.002    E(VDW )=15.060     E(CDIH)=30.685     E(NOE )=20.119     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1719.741        E(kin)=855.303       temperature=1066.686   |
 | Etotal =864.438    grad(E)=100.265    E(BOND)=307.506    E(ANGL)=382.454    |
 | E(IMPR)=106.878    E(VDW )=16.027     E(CDIH)=34.630     E(NOE )=16.943     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1705.024        E(kin)=810.521       temperature=1010.837   |
 | Etotal =894.502    grad(E)=97.890     E(BOND)=275.905    E(ANGL)=444.841    |
 | E(IMPR)=93.428     E(VDW )=15.446     E(CDIH)=28.728     E(NOE )=36.155     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1711.362        E(kin)=756.785       temperature=943.821    |
 | Etotal =954.577    grad(E)=106.767    E(BOND)=320.926    E(ANGL)=435.025    |
 | E(IMPR)=127.356    E(VDW )=16.964     E(CDIH)=34.743     E(NOE )=19.563     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1706.013        E(kin)=787.139       temperature=981.676    |
 | Etotal =918.874    grad(E)=100.244    E(BOND)=290.304    E(ANGL)=440.314    |
 | E(IMPR)=129.114    E(VDW )=15.361     E(CDIH)=28.035     E(NOE )=15.746     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1701.425        E(kin)=811.059       temperature=1011.508   |
 | Etotal =890.366    grad(E)=98.896     E(BOND)=301.214    E(ANGL)=423.641    |
 | E(IMPR)=108.744    E(VDW )=13.958     E(CDIH)=20.918     E(NOE )=21.891     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1689.605        E(kin)=802.149       temperature=1000.396   |
 | Etotal =887.456    grad(E)=101.459    E(BOND)=282.401    E(ANGL)=433.069    |
 | E(IMPR)=113.131    E(VDW )=12.233     E(CDIH)=27.880     E(NOE )=18.742     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1701.675        E(kin)=794.116       temperature=990.377    |
 | Etotal =907.559    grad(E)=103.196    E(BOND)=292.578    E(ANGL)=427.176    |
 | E(IMPR)=133.603    E(VDW )=12.138     E(CDIH)=28.807     E(NOE )=13.258     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1703.289        E(kin)=761.197       temperature=949.323    |
 | Etotal =942.092    grad(E)=106.961    E(BOND)=344.140    E(ANGL)=415.301    |
 | E(IMPR)=120.781    E(VDW )=14.117     E(CDIH)=29.926     E(NOE )=17.827     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1719.568        E(kin)=797.464       temperature=994.552    |
 | Etotal =922.105    grad(E)=103.117    E(BOND)=344.999    E(ANGL)=406.418    |
 | E(IMPR)=113.676    E(VDW )=14.734     E(CDIH)=31.205     E(NOE )=11.073     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1686.278        E(kin)=799.704       temperature=997.347    |
 | Etotal =886.574    grad(E)=102.125    E(BOND)=315.003    E(ANGL)=392.909    |
 | E(IMPR)=120.071    E(VDW )=14.676     E(CDIH)=27.004     E(NOE )=16.913     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1710.898        E(kin)=772.997       temperature=964.039    |
 | Etotal =937.902    grad(E)=105.691    E(BOND)=329.502    E(ANGL)=444.684    |
 | E(IMPR)=100.675    E(VDW )=14.686     E(CDIH)=32.888     E(NOE )=15.468     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1718.599        E(kin)=801.600       temperature=999.712    |
 | Etotal =916.999    grad(E)=107.805    E(BOND)=332.501    E(ANGL)=399.642    |
 | E(IMPR)=117.905    E(VDW )=16.592     E(CDIH)=33.123     E(NOE )=17.236     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1719.277        E(kin)=830.712       temperature=1036.018   |
 | Etotal =888.566    grad(E)=105.161    E(BOND)=309.334    E(ANGL)=385.644    |
 | E(IMPR)=124.874    E(VDW )=15.887     E(CDIH)=35.195     E(NOE )=17.631     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3176.168        E(kin)=816.516       temperature=1018.314   |
 | Etotal =2359.651   grad(E)=130.602    E(BOND)=343.646    E(ANGL)=374.058    |
 | E(IMPR)=116.692    E(VDW )=9.881      E(CDIH)=1496.114   E(NOE )=19.261     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1523.412        E(kin)=755.367       temperature=942.052    |
 | Etotal =768.045    grad(E)=78.104     E(BOND)=197.297    E(ANGL)=345.359    |
 | E(IMPR)=80.293     E(VDW )=13.295     E(CDIH)=45.185     E(NOE )=86.616     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991634     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1527.933        E(kin)=755.367       temperature=942.052    |
 | Etotal =772.566    grad(E)=78.107     E(BOND)=197.297    E(ANGL)=345.359    |
 | E(IMPR)=80.293     E(VDW )=17.816     E(CDIH)=45.185     E(NOE )=86.616     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1456.673        E(kin)=683.984       temperature=853.027    |
 | Etotal =772.690    grad(E)=76.471     E(BOND)=176.633    E(ANGL)=352.879    |
 | E(IMPR)=91.224     E(VDW )=35.434     E(CDIH)=36.273     E(NOE )=80.247     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.947808     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1469.705        E(kin)=683.984       temperature=853.027    |
 | Etotal =785.721    grad(E)=76.470     E(BOND)=176.633    E(ANGL)=352.879    |
 | E(IMPR)=91.224     E(VDW )=48.465     E(CDIH)=36.273     E(NOE )=80.247     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1406.384        E(kin)=672.101       temperature=838.207    |
 | Etotal =734.283    grad(E)=76.519     E(BOND)=188.572    E(ANGL)=314.110    |
 | E(IMPR)=78.996     E(VDW )=16.524     E(CDIH)=52.689     E(NOE )=83.394     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986125     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1411.744        E(kin)=672.101       temperature=838.207    |
 | Etotal =739.644    grad(E)=76.523     E(BOND)=188.572    E(ANGL)=314.110    |
 | E(IMPR)=78.996     E(VDW )=21.884     E(CDIH)=52.689     E(NOE )=83.394     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1348.321        E(kin)=655.043       temperature=816.934    |
 | Etotal =693.278    grad(E)=76.708     E(BOND)=184.022    E(ANGL)=296.771    |
 | E(IMPR)=82.635     E(VDW )=21.876     E(CDIH)=33.958     E(NOE )=74.016     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02117     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1355.504        E(kin)=655.043       temperature=816.934    |
 | Etotal =700.461    grad(E)=76.712     E(BOND)=184.022    E(ANGL)=296.771    |
 | E(IMPR)=82.635     E(VDW )=29.059     E(CDIH)=33.958     E(NOE )=74.016     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1282.032        E(kin)=601.334       temperature=749.950    |
 | Etotal =680.698    grad(E)=74.644     E(BOND)=168.068    E(ANGL)=312.252    |
 | E(IMPR)=66.669     E(VDW )=22.190     E(CDIH)=16.450     E(NOE )=95.068     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999933     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1288.897        E(kin)=601.334       temperature=749.950    |
 | Etotal =687.564    grad(E)=74.649     E(BOND)=168.068    E(ANGL)=312.252    |
 | E(IMPR)=66.669     E(VDW )=29.056     E(CDIH)=16.450     E(NOE )=95.068     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1215.873        E(kin)=555.652       temperature=692.978    |
 | Etotal =660.221    grad(E)=70.816     E(BOND)=179.675    E(ANGL)=269.794    |
 | E(IMPR)=72.964     E(VDW )=27.428     E(CDIH)=41.721     E(NOE )=68.640     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989969     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1224.293        E(kin)=555.652       temperature=692.978    |
 | Etotal =668.641    grad(E)=70.825     E(BOND)=179.675    E(ANGL)=269.794    |
 | E(IMPR)=72.964     E(VDW )=35.847     E(CDIH)=41.721     E(NOE )=68.640     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1151.048        E(kin)=535.262       temperature=667.549    |
 | Etotal =615.786    grad(E)=72.906     E(BOND)=161.589    E(ANGL)=263.945    |
 | E(IMPR)=73.653     E(VDW )=25.837     E(CDIH)=14.014     E(NOE )=76.749     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02700     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1158.760        E(kin)=535.262       temperature=667.549    |
 | Etotal =623.498    grad(E)=72.917     E(BOND)=161.589    E(ANGL)=263.945    |
 | E(IMPR)=73.653     E(VDW )=33.549     E(CDIH)=14.014     E(NOE )=76.749     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1031.694        E(kin)=453.293       temperature=565.322    |
 | Etotal =578.401    grad(E)=67.134     E(BOND)=165.782    E(ANGL)=249.705    |
 | E(IMPR)=63.436     E(VDW )=18.073     E(CDIH)=16.955     E(NOE )=64.450     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.942204     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1035.866        E(kin)=453.293       temperature=565.322    |
 | Etotal =582.572    grad(E)=67.137     E(BOND)=165.782    E(ANGL)=249.705    |
 | E(IMPR)=63.436     E(VDW )=22.244     E(CDIH)=16.955     E(NOE )=64.450     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=997.804         E(kin)=429.382       temperature=535.502    |
 | Etotal =568.422    grad(E)=67.365     E(BOND)=153.566    E(ANGL)=231.079    |
 | E(IMPR)=72.371     E(VDW )=33.518     E(CDIH)=29.456     E(NOE )=48.432     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973640     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1006.537        E(kin)=429.382       temperature=535.502    |
 | Etotal =577.155    grad(E)=67.396     E(BOND)=153.566    E(ANGL)=231.079    |
 | E(IMPR)=72.371     E(VDW )=42.250     E(CDIH)=29.456     E(NOE )=48.432     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=920.815         E(kin)=423.691       temperature=528.404    |
 | Etotal =497.124    grad(E)=63.205     E(BOND)=142.255    E(ANGL)=196.665    |
 | E(IMPR)=52.192     E(VDW )=45.374     E(CDIH)=22.144     E(NOE )=38.496     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05681     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=932.818         E(kin)=423.691       temperature=528.404    |
 | Etotal =509.127    grad(E)=63.249     E(BOND)=142.255    E(ANGL)=196.665    |
 | E(IMPR)=52.192     E(VDW )=57.377     E(CDIH)=22.144     E(NOE )=38.496     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=822.233         E(kin)=358.735       temperature=447.395    |
 | Etotal =463.498    grad(E)=61.641     E(BOND)=128.094    E(ANGL)=175.391    |
 | E(IMPR)=55.504     E(VDW )=27.801     E(CDIH)=10.127     E(NOE )=66.581     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994210     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=827.698         E(kin)=358.735       temperature=447.395    |
 | Etotal =468.963    grad(E)=61.699     E(BOND)=128.094    E(ANGL)=175.391    |
 | E(IMPR)=55.504     E(VDW )=33.266     E(CDIH)=10.127     E(NOE )=66.581     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=751.248         E(kin)=317.136       temperature=395.515    |
 | Etotal =434.112    grad(E)=58.714     E(BOND)=104.274    E(ANGL)=185.804    |
 | E(IMPR)=42.330     E(VDW )=20.912     E(CDIH)=19.396     E(NOE )=61.396     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988787     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=754.089         E(kin)=317.136       temperature=395.515    |
 | Etotal =436.953    grad(E)=58.719     E(BOND)=104.274    E(ANGL)=185.804    |
 | E(IMPR)=42.330     E(VDW )=23.753     E(CDIH)=19.396     E(NOE )=61.396     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=664.677         E(kin)=260.959       temperature=325.453    |
 | Etotal =403.719    grad(E)=59.666     E(BOND)=96.350     E(ANGL)=176.804    |
 | E(IMPR)=40.809     E(VDW )=21.480     E(CDIH)=23.833     E(NOE )=44.442     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.929867     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=667.572         E(kin)=260.959       temperature=325.453    |
 | Etotal =406.614    grad(E)=59.673     E(BOND)=96.350     E(ANGL)=176.804    |
 | E(IMPR)=40.809     E(VDW )=24.375     E(CDIH)=23.833     E(NOE )=44.442     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=596.670         E(kin)=241.729       temperature=301.471    |
 | Etotal =354.941    grad(E)=53.012     E(BOND)=91.040     E(ANGL)=134.718    |
 | E(IMPR)=31.942     E(VDW )=23.197     E(CDIH)=21.093     E(NOE )=52.952     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00490     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=599.006         E(kin)=241.729       temperature=301.471    |
 | Etotal =357.277    grad(E)=53.024     E(BOND)=91.040     E(ANGL)=134.718    |
 | E(IMPR)=31.942     E(VDW )=25.533     E(CDIH)=21.093     E(NOE )=52.952     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=509.060         E(kin)=199.678       temperature=249.028    |
 | Etotal =309.382    grad(E)=50.237     E(BOND)=83.205     E(ANGL)=106.838    |
 | E(IMPR)=31.962     E(VDW )=18.178     E(CDIH)=17.578     E(NOE )=51.623     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996111     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=509.949         E(kin)=199.678       temperature=249.028    |
 | Etotal =310.271    grad(E)=50.239     E(BOND)=83.205     E(ANGL)=106.838    |
 | E(IMPR)=31.962     E(VDW )=19.067     E(CDIH)=17.578     E(NOE )=51.623     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=425.220         E(kin)=169.833       temperature=211.806    |
 | Etotal =255.387    grad(E)=43.990     E(BOND)=60.576     E(ANGL)=83.758     |
 | E(IMPR)=26.972     E(VDW )=13.779     E(CDIH)=10.652     E(NOE )=59.650     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05903     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=424.653         E(kin)=169.833       temperature=211.806    |
 | Etotal =254.819    grad(E)=43.968     E(BOND)=60.576     E(ANGL)=83.758     |
 | E(IMPR)=26.972     E(VDW )=13.211     E(CDIH)=10.652     E(NOE )=59.650     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=348.988         E(kin)=115.135       temperature=143.590    |
 | Etotal =233.853    grad(E)=41.878     E(BOND)=53.143     E(ANGL)=78.462     |
 | E(IMPR)=17.105     E(VDW )=9.060      E(CDIH)=16.135     E(NOE )=59.947     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.957266     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=347.908         E(kin)=115.135       temperature=143.590    |
 | Etotal =232.773    grad(E)=41.912     E(BOND)=53.143     E(ANGL)=78.462     |
 | E(IMPR)=17.105     E(VDW )=7.980      E(CDIH)=16.135     E(NOE )=59.947     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=260.763         E(kin)=77.861        temperature=97.104     |
 | Etotal =182.902    grad(E)=33.765     E(BOND)=36.439     E(ANGL)=58.278     |
 | E(IMPR)=16.789     E(VDW )=4.069      E(CDIH)=12.967     E(NOE )=54.359     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.971045     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =129.127    grad(E)=3.175      E(BOND)=5.117      E(ANGL)=23.453     |
 | E(IMPR)=5.064      E(VDW )=25.605     E(CDIH)=13.934     E(NOE )=55.955     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.375    grad(E)=1.717      E(BOND)=4.448      E(ANGL)=22.447     |
 | E(IMPR)=4.289      E(VDW )=22.503     E(CDIH)=13.221     E(NOE )=56.466     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.410    grad(E)=1.298      E(BOND)=4.862      E(ANGL)=22.067     |
 | E(IMPR)=3.986      E(VDW )=21.484     E(CDIH)=12.720     E(NOE )=56.291     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.872    grad(E)=1.086      E(BOND)=4.594      E(ANGL)=21.366     |
 | E(IMPR)=3.603      E(VDW )=20.372     E(CDIH)=12.554     E(NOE )=57.383     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.039    grad(E)=1.020      E(BOND)=4.121      E(ANGL)=21.397     |
 | E(IMPR)=3.498      E(VDW )=19.738     E(CDIH)=12.598     E(NOE )=57.688     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.218    grad(E)=0.835      E(BOND)=4.061      E(ANGL)=20.660     |
 | E(IMPR)=3.542      E(VDW )=19.229     E(CDIH)=11.465     E(NOE )=59.262     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.434    grad(E)=1.048      E(BOND)=3.890      E(ANGL)=20.474     |
 | E(IMPR)=3.357      E(VDW )=18.526     E(CDIH)=10.711     E(NOE )=60.476     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.520    grad(E)=1.205      E(BOND)=3.722      E(ANGL)=19.921     |
 | E(IMPR)=3.209      E(VDW )=18.172     E(CDIH)=10.779     E(NOE )=60.716     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.605    grad(E)=0.944      E(BOND)=3.771      E(ANGL)=19.943     |
 | E(IMPR)=3.197      E(VDW )=17.529     E(CDIH)=10.652     E(NOE )=60.513     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.005    grad(E)=0.569      E(BOND)=3.747      E(ANGL)=19.954     |
 | E(IMPR)=3.189      E(VDW )=17.370     E(CDIH)=10.229     E(NOE )=60.515     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.555    grad(E)=0.688      E(BOND)=3.593      E(ANGL)=19.971     |
 | E(IMPR)=3.312      E(VDW )=17.241     E(CDIH)=9.768      E(NOE )=60.670     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.208    grad(E)=0.528      E(BOND)=3.669      E(ANGL)=20.086     |
 | E(IMPR)=3.385      E(VDW )=17.150     E(CDIH)=9.351      E(NOE )=60.567     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.970    grad(E)=0.429      E(BOND)=3.642      E(ANGL)=20.057     |
 | E(IMPR)=3.306      E(VDW )=17.060     E(CDIH)=9.402      E(NOE )=60.502     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.644    grad(E)=0.650      E(BOND)=3.750      E(ANGL)=19.790     |
 | E(IMPR)=3.267      E(VDW )=17.026     E(CDIH)=9.757      E(NOE )=60.055     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.162    grad(E)=0.672      E(BOND)=3.826      E(ANGL)=19.396     |
 | E(IMPR)=3.130      E(VDW )=16.715     E(CDIH)=10.040     E(NOE )=60.055     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.819    grad(E)=0.614      E(BOND)=3.815      E(ANGL)=19.253     |
 | E(IMPR)=3.114      E(VDW )=16.393     E(CDIH)=10.194     E(NOE )=60.050     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.496    grad(E)=0.635      E(BOND)=3.822      E(ANGL)=19.503     |
 | E(IMPR)=3.149      E(VDW )=15.914     E(CDIH)=10.399     E(NOE )=59.709     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.207    grad(E)=0.660      E(BOND)=3.746      E(ANGL)=19.301     |
 | E(IMPR)=3.179      E(VDW )=15.903     E(CDIH)=10.530     E(NOE )=59.549     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.920    grad(E)=0.543      E(BOND)=3.835      E(ANGL)=19.270     |
 | E(IMPR)=3.232      E(VDW )=15.694     E(CDIH)=10.676     E(NOE )=59.212     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.671    grad(E)=0.438      E(BOND)=3.894      E(ANGL)=19.420     |
 | E(IMPR)=3.198      E(VDW )=15.220     E(CDIH)=10.990     E(NOE )=58.950     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.476    grad(E)=0.528      E(BOND)=3.794      E(ANGL)=19.483     |
 | E(IMPR)=3.165      E(VDW )=15.245     E(CDIH)=10.920     E(NOE )=58.868     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.283    grad(E)=0.259      E(BOND)=3.783      E(ANGL)=19.429     |
 | E(IMPR)=3.134      E(VDW )=15.046     E(CDIH)=10.791     E(NOE )=59.099     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.191    grad(E)=0.327      E(BOND)=3.743      E(ANGL)=19.426     |
 | E(IMPR)=3.152      E(VDW )=15.105     E(CDIH)=10.658     E(NOE )=59.107     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.120    grad(E)=0.296      E(BOND)=3.687      E(ANGL)=19.397     |
 | E(IMPR)=3.159      E(VDW )=14.998     E(CDIH)=10.560     E(NOE )=59.318     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.073    grad(E)=0.254      E(BOND)=3.712      E(ANGL)=19.469     |
 | E(IMPR)=3.160      E(VDW )=15.073     E(CDIH)=10.522     E(NOE )=59.138     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.023    grad(E)=0.229      E(BOND)=3.742      E(ANGL)=19.552     |
 | E(IMPR)=3.151      E(VDW )=15.095     E(CDIH)=10.536     E(NOE )=58.947     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.968    grad(E)=0.267      E(BOND)=3.628      E(ANGL)=19.500     |
 | E(IMPR)=3.133      E(VDW )=15.159     E(CDIH)=10.397     E(NOE )=59.150     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.905    grad(E)=0.375      E(BOND)=3.664      E(ANGL)=19.331     |
 | E(IMPR)=3.118      E(VDW )=15.227     E(CDIH)=10.499     E(NOE )=59.065     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.861    grad(E)=0.162      E(BOND)=3.659      E(ANGL)=19.306     |
 | E(IMPR)=3.145      E(VDW )=15.165     E(CDIH)=10.729     E(NOE )=58.856     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.833    grad(E)=0.226      E(BOND)=3.637      E(ANGL)=19.392     |
 | E(IMPR)=3.165      E(VDW )=15.073     E(CDIH)=10.839     E(NOE )=58.727     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.805    grad(E)=0.201      E(BOND)=3.667      E(ANGL)=19.412     |
 | E(IMPR)=3.146      E(VDW )=15.045     E(CDIH)=10.886     E(NOE )=58.648     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.780    grad(E)=0.129      E(BOND)=3.714      E(ANGL)=19.500     |
 | E(IMPR)=3.147      E(VDW )=14.982     E(CDIH)=11.040     E(NOE )=58.395     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.764    grad(E)=0.164      E(BOND)=3.720      E(ANGL)=19.500     |
 | E(IMPR)=3.169      E(VDW )=15.034     E(CDIH)=11.114     E(NOE )=58.228     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.746    grad(E)=0.104      E(BOND)=3.723      E(ANGL)=19.516     |
 | E(IMPR)=3.174      E(VDW )=15.089     E(CDIH)=11.094     E(NOE )=58.150     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.713    grad(E)=0.180      E(BOND)=3.720      E(ANGL)=19.485     |
 | E(IMPR)=3.125      E(VDW )=15.153     E(CDIH)=11.015     E(NOE )=58.214     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.680    grad(E)=0.207      E(BOND)=3.685      E(ANGL)=19.421     |
 | E(IMPR)=3.114      E(VDW )=15.214     E(CDIH)=11.003     E(NOE )=58.242     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.633    grad(E)=0.246      E(BOND)=3.706      E(ANGL)=19.412     |
 | E(IMPR)=3.100      E(VDW )=15.194     E(CDIH)=10.998     E(NOE )=58.224     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.564    grad(E)=0.234      E(BOND)=3.732      E(ANGL)=19.413     |
 | E(IMPR)=3.047      E(VDW )=15.126     E(CDIH)=11.044     E(NOE )=58.201     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.479    grad(E)=0.345      E(BOND)=3.673      E(ANGL)=19.483     |
 | E(IMPR)=3.048      E(VDW )=15.147     E(CDIH)=11.011     E(NOE )=58.117     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.344    grad(E)=0.356      E(BOND)=3.696      E(ANGL)=19.881     |
 | E(IMPR)=3.032      E(VDW )=15.141     E(CDIH)=10.906     E(NOE )=57.687     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.119 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.119  E(NOE)=  43.450

 NOEPRI: RMS diff. =   0.085,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.085,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.851443E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.898  Energy=    0.012 C=    1.000 Equil=  -70.065 Delta=   -6.167
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.147  Energy=    0.034 C=    1.000 Equil=  -31.762 Delta=  -10.615
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.731
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.73112     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.368611E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.513
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.513001     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.373
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.373138     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_49.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_49.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.154110709E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.16615     -0.17747     -0.10969
         ang. mom. [amu A/ps]  :  -6091.58603 -54803.13725-212077.44714
         kin. ener. [Kcal/mol] :      2.28670
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1613.523        E(kin)=833.994       temperature=1040.112   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2015.420        E(kin)=801.732       temperature=999.875    |
 | Etotal =1213.689   grad(E)=62.600     E(BOND)=259.914    E(ANGL)=392.549    |
 | E(IMPR)=80.092     E(VDW )=10.908     E(CDIH)=148.229    E(NOE )=321.998    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1912.379        E(kin)=809.178       temperature=1009.162   |
 | Etotal =1103.201   grad(E)=58.194     E(BOND)=222.200    E(ANGL)=369.777    |
 | E(IMPR)=76.803     E(VDW )=13.622     E(CDIH)=110.050    E(NOE )=310.749    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1802.626        E(kin)=836.557       temperature=1043.308   |
 | Etotal =966.068    grad(E)=55.852     E(BOND)=202.702    E(ANGL)=367.738    |
 | E(IMPR)=64.028     E(VDW )=14.158     E(CDIH)=83.316     E(NOE )=234.127    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1768.840        E(kin)=757.947       temperature=945.270    |
 | Etotal =1010.893   grad(E)=57.136     E(BOND)=205.861    E(ANGL)=403.040    |
 | E(IMPR)=97.946     E(VDW )=15.774     E(CDIH)=73.539     E(NOE )=214.733    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1768.048        E(kin)=812.073       temperature=1012.773   |
 | Etotal =955.975    grad(E)=54.519     E(BOND)=215.419    E(ANGL)=370.449    |
 | E(IMPR)=70.093     E(VDW )=15.961     E(CDIH)=69.505     E(NOE )=214.548    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1721.501        E(kin)=825.298       temperature=1029.266   |
 | Etotal =896.203    grad(E)=54.289     E(BOND)=189.930    E(ANGL)=336.633    |
 | E(IMPR)=77.685     E(VDW )=20.678     E(CDIH)=78.174     E(NOE )=193.103    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1742.459        E(kin)=800.636       temperature=998.509    |
 | Etotal =941.823    grad(E)=55.375     E(BOND)=203.716    E(ANGL)=391.323    |
 | E(IMPR)=81.797     E(VDW )=24.029     E(CDIH)=83.338     E(NOE )=157.620    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1752.388        E(kin)=835.621       temperature=1042.140   |
 | Etotal =916.767    grad(E)=54.776     E(BOND)=203.775    E(ANGL)=393.059    |
 | E(IMPR)=73.995     E(VDW )=21.526     E(CDIH)=70.221     E(NOE )=154.191    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1679.804        E(kin)=814.771       temperature=1016.138   |
 | Etotal =865.032    grad(E)=52.933     E(BOND)=190.066    E(ANGL)=352.648    |
 | E(IMPR)=107.717    E(VDW )=20.474     E(CDIH)=61.590     E(NOE )=132.537    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1703.760        E(kin)=808.653       temperature=1008.507   |
 | Etotal =895.107    grad(E)=56.792     E(BOND)=214.575    E(ANGL)=346.026    |
 | E(IMPR)=90.166     E(VDW )=20.946     E(CDIH)=83.729     E(NOE )=139.665    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1714.411        E(kin)=868.430       temperature=1083.058   |
 | Etotal =845.980    grad(E)=52.382     E(BOND)=171.515    E(ANGL)=333.214    |
 | E(IMPR)=93.731     E(VDW )=18.656     E(CDIH)=84.073     E(NOE )=144.791    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1686.019        E(kin)=812.163       temperature=1012.884   |
 | Etotal =873.856    grad(E)=55.341     E(BOND)=178.852    E(ANGL)=365.360    |
 | E(IMPR)=93.848     E(VDW )=17.367     E(CDIH)=88.213     E(NOE )=130.215    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1683.765        E(kin)=799.683       temperature=997.320    |
 | Etotal =884.083    grad(E)=55.118     E(BOND)=195.348    E(ANGL)=352.543    |
 | E(IMPR)=62.722     E(VDW )=17.642     E(CDIH)=126.365    E(NOE )=129.463    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1735.454        E(kin)=790.935       temperature=986.411    |
 | Etotal =944.518    grad(E)=56.984     E(BOND)=212.206    E(ANGL)=362.332    |
 | E(IMPR)=104.582    E(VDW )=19.773     E(CDIH)=112.024    E(NOE )=133.601    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1750.868        E(kin)=774.101       temperature=965.416    |
 | Etotal =976.767    grad(E)=52.809     E(BOND)=179.091    E(ANGL)=446.608    |
 | E(IMPR)=72.137     E(VDW )=17.543     E(CDIH)=118.284    E(NOE )=143.103    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1802.251        E(kin)=778.860       temperature=971.351    |
 | Etotal =1023.391   grad(E)=57.775     E(BOND)=224.905    E(ANGL)=448.841    |
 | E(IMPR)=90.504     E(VDW )=16.705     E(CDIH)=112.920    E(NOE )=129.517    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1740.931        E(kin)=823.157       temperature=1026.595   |
 | Etotal =917.774    grad(E)=55.719     E(BOND)=210.557    E(ANGL)=369.940    |
 | E(IMPR)=82.628     E(VDW )=15.569     E(CDIH)=123.985    E(NOE )=115.096    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1747.622        E(kin)=817.896       temperature=1020.035   |
 | Etotal =929.726    grad(E)=54.725     E(BOND)=203.791    E(ANGL)=388.183    |
 | E(IMPR)=85.256     E(VDW )=14.472     E(CDIH)=127.190    E(NOE )=110.834    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1757.548        E(kin)=809.991       temperature=1010.176   |
 | Etotal =947.557    grad(E)=57.250     E(BOND)=209.873    E(ANGL)=387.936    |
 | E(IMPR)=86.991     E(VDW )=17.041     E(CDIH)=138.497    E(NOE )=107.220    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1728.704        E(kin)=796.072       temperature=992.817    |
 | Etotal =932.632    grad(E)=56.578     E(BOND)=216.313    E(ANGL)=367.746    |
 | E(IMPR)=95.996     E(VDW )=17.244     E(CDIH)=124.583    E(NOE )=110.750    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1701.790        E(kin)=789.840       temperature=985.045    |
 | Etotal =911.950    grad(E)=58.907     E(BOND)=237.162    E(ANGL)=339.507    |
 | E(IMPR)=86.572     E(VDW )=17.267     E(CDIH)=108.297    E(NOE )=123.145    |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1676.879        E(kin)=781.076       temperature=974.114    |
 | Etotal =895.803    grad(E)=55.982     E(BOND)=215.239    E(ANGL)=369.110    |
 | E(IMPR)=78.392     E(VDW )=19.139     E(CDIH)=84.728     E(NOE )=129.195    |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1675.168        E(kin)=801.100       temperature=999.087    |
 | Etotal =874.068    grad(E)=54.048     E(BOND)=211.701    E(ANGL)=347.087    |
 | E(IMPR)=86.438     E(VDW )=19.482     E(CDIH)=88.511     E(NOE )=120.850    |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1711.214        E(kin)=823.865       temperature=1027.479   |
 | Etotal =887.349    grad(E)=56.274     E(BOND)=211.023    E(ANGL)=401.209    |
 | E(IMPR)=68.815     E(VDW )=21.105     E(CDIH)=78.257     E(NOE )=106.941    |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1732.911        E(kin)=796.044       temperature=992.782    |
 | Etotal =936.867    grad(E)=55.591     E(BOND)=213.029    E(ANGL)=415.510    |
 | E(IMPR)=80.819     E(VDW )=21.888     E(CDIH)=73.552     E(NOE )=132.069    |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1757.232        E(kin)=772.666       temperature=963.626    |
 | Etotal =984.567    grad(E)=57.197     E(BOND)=207.022    E(ANGL)=447.096    |
 | E(IMPR)=83.407     E(VDW )=24.620     E(CDIH)=74.052     E(NOE )=148.369    |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1786.862        E(kin)=793.139       temperature=989.159    |
 | Etotal =993.723    grad(E)=58.793     E(BOND)=235.627    E(ANGL)=394.337    |
 | E(IMPR)=78.082     E(VDW )=26.017     E(CDIH)=78.741     E(NOE )=180.919    |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1708.504        E(kin)=778.069       temperature=970.364    |
 | Etotal =930.436    grad(E)=58.554     E(BOND)=225.155    E(ANGL)=376.150    |
 | E(IMPR)=96.079     E(VDW )=26.342     E(CDIH)=61.225     E(NOE )=145.486    |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1707.988        E(kin)=821.206       temperature=1024.163   |
 | Etotal =886.782    grad(E)=59.602     E(BOND)=214.980    E(ANGL)=364.031    |
 | E(IMPR)=87.495     E(VDW )=23.306     E(CDIH)=62.205     E(NOE )=134.765    |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1632.745        E(kin)=818.085       temperature=1020.270   |
 | Etotal =814.661    grad(E)=57.676     E(BOND)=206.355    E(ANGL)=375.644    |
 | E(IMPR)=94.261     E(VDW )=26.424     E(CDIH)=44.220     E(NOE )=67.757     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1626.039        E(kin)=833.919       temperature=1040.017   |
 | Etotal =792.120    grad(E)=54.724     E(BOND)=189.682    E(ANGL)=380.950    |
 | E(IMPR)=81.985     E(VDW )=27.827     E(CDIH)=45.115     E(NOE )=66.560     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1584.059        E(kin)=831.351       temperature=1036.815   |
 | Etotal =752.708    grad(E)=55.518     E(BOND)=200.517    E(ANGL)=342.374    |
 | E(IMPR)=87.235     E(VDW )=27.705     E(CDIH)=34.137     E(NOE )=60.740     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1597.161        E(kin)=834.862       temperature=1041.194   |
 | Etotal =762.298    grad(E)=54.703     E(BOND)=205.347    E(ANGL)=363.763    |
 | E(IMPR)=70.718     E(VDW )=23.106     E(CDIH)=44.400     E(NOE )=54.965     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1572.973        E(kin)=812.350       temperature=1013.118   |
 | Etotal =760.623    grad(E)=55.347     E(BOND)=196.955    E(ANGL)=353.555    |
 | E(IMPR)=72.701     E(VDW )=24.371     E(CDIH)=47.705     E(NOE )=65.337     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1570.445        E(kin)=808.843       temperature=1008.745   |
 | Etotal =761.602    grad(E)=56.139     E(BOND)=210.712    E(ANGL)=347.500    |
 | E(IMPR)=62.660     E(VDW )=24.998     E(CDIH)=58.235     E(NOE )=57.497     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1596.573        E(kin)=820.632       temperature=1023.447   |
 | Etotal =775.941    grad(E)=56.415     E(BOND)=209.705    E(ANGL)=340.813    |
 | E(IMPR)=80.003     E(VDW )=27.650     E(CDIH)=56.204     E(NOE )=61.565     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1575.123        E(kin)=797.510       temperature=994.610    |
 | Etotal =777.613    grad(E)=57.024     E(BOND)=230.119    E(ANGL)=315.925    |
 | E(IMPR)=82.470     E(VDW )=32.234     E(CDIH)=59.987     E(NOE )=56.878     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1568.665        E(kin)=803.834       temperature=1002.498   |
 | Etotal =764.831    grad(E)=55.756     E(BOND)=219.559    E(ANGL)=312.541    |
 | E(IMPR)=80.909     E(VDW )=41.961     E(CDIH)=66.229     E(NOE )=43.631     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1657.110        E(kin)=754.374       temperature=940.813    |
 | Etotal =902.737    grad(E)=60.738     E(BOND)=228.194    E(ANGL)=415.529    |
 | E(IMPR)=85.447     E(VDW )=47.897     E(CDIH)=79.987     E(NOE )=45.681     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1633.415        E(kin)=809.616       temperature=1009.708   |
 | Etotal =823.799    grad(E)=55.193     E(BOND)=219.978    E(ANGL)=378.212    |
 | E(IMPR)=96.970     E(VDW )=49.931     E(CDIH)=45.359     E(NOE )=33.350     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1573.005        E(kin)=816.459       temperature=1018.242   |
 | Etotal =756.546    grad(E)=58.019     E(BOND)=187.247    E(ANGL)=394.747    |
 | E(IMPR)=59.894     E(VDW )=47.553     E(CDIH)=37.330     E(NOE )=29.774     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1544.534        E(kin)=781.595       temperature=974.762    |
 | Etotal =762.939    grad(E)=57.655     E(BOND)=223.211    E(ANGL)=374.277    |
 | E(IMPR)=56.901     E(VDW )=45.338     E(CDIH)=37.472     E(NOE )=25.740     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1600.004        E(kin)=803.345       temperature=1001.888   |
 | Etotal =796.659    grad(E)=59.941     E(BOND)=239.627    E(ANGL)=366.719    |
 | E(IMPR)=72.864     E(VDW )=51.869     E(CDIH)=41.259     E(NOE )=24.321     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1582.809        E(kin)=793.843       temperature=990.037    |
 | Etotal =788.965    grad(E)=59.303     E(BOND)=217.878    E(ANGL)=369.820    |
 | E(IMPR)=75.123     E(VDW )=55.681     E(CDIH)=44.840     E(NOE )=25.623     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1571.402        E(kin)=803.068       temperature=1001.543   |
 | Etotal =768.333    grad(E)=56.834     E(BOND)=201.895    E(ANGL)=345.992    |
 | E(IMPR)=79.970     E(VDW )=54.724     E(CDIH)=46.408     E(NOE )=39.345     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1581.978        E(kin)=820.883       temperature=1023.760   |
 | Etotal =761.095    grad(E)=57.250     E(BOND)=201.811    E(ANGL)=347.766    |
 | E(IMPR)=73.181     E(VDW )=49.009     E(CDIH)=43.783     E(NOE )=45.544     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1556.800        E(kin)=814.734       temperature=1016.091   |
 | Etotal =742.066    grad(E)=57.646     E(BOND)=230.623    E(ANGL)=321.268    |
 | E(IMPR)=65.507     E(VDW )=46.314     E(CDIH)=44.386     E(NOE )=33.968     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1555.710        E(kin)=798.469       temperature=995.806    |
 | Etotal =757.241    grad(E)=58.291     E(BOND)=231.679    E(ANGL)=339.553    |
 | E(IMPR)=77.140     E(VDW )=45.495     E(CDIH)=37.447     E(NOE )=25.928     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1582.710        E(kin)=816.437       temperature=1018.215   |
 | Etotal =766.272    grad(E)=58.572     E(BOND)=224.478    E(ANGL)=348.561    |
 | E(IMPR)=80.307     E(VDW )=43.708     E(CDIH)=33.818     E(NOE )=35.401     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1547.000        E(kin)=801.833       temperature=1000.002   |
 | Etotal =745.168    grad(E)=58.556     E(BOND)=221.705    E(ANGL)=354.169    |
 | E(IMPR)=68.169     E(VDW )=38.244     E(CDIH)=37.119     E(NOE )=25.762     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1538.060        E(kin)=787.665       temperature=982.333    |
 | Etotal =750.395    grad(E)=59.822     E(BOND)=225.546    E(ANGL)=355.382    |
 | E(IMPR)=76.460     E(VDW )=33.606     E(CDIH)=38.457     E(NOE )=20.943     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1550.399        E(kin)=828.353       temperature=1033.076   |
 | Etotal =722.046    grad(E)=55.201     E(BOND)=207.661    E(ANGL)=334.281    |
 | E(IMPR)=85.222     E(VDW )=32.909     E(CDIH)=29.450     E(NOE )=32.523     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1562.096        E(kin)=781.191       temperature=974.258    |
 | Etotal =780.905    grad(E)=59.804     E(BOND)=240.519    E(ANGL)=355.387    |
 | E(IMPR)=83.370     E(VDW )=31.530     E(CDIH)=46.992     E(NOE )=23.107     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1587.436        E(kin)=751.535       temperature=937.273    |
 | Etotal =835.901    grad(E)=62.607     E(BOND)=263.461    E(ANGL)=363.742    |
 | E(IMPR)=83.764     E(VDW )=30.743     E(CDIH)=63.262     E(NOE )=30.930     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1584.790        E(kin)=771.436       temperature=962.093    |
 | Etotal =813.353    grad(E)=63.697     E(BOND)=251.641    E(ANGL)=362.952    |
 | E(IMPR)=98.350     E(VDW )=28.691     E(CDIH)=51.068     E(NOE )=20.652     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1567.088        E(kin)=777.950       temperature=970.216    |
 | Etotal =789.139    grad(E)=61.332     E(BOND)=231.719    E(ANGL)=368.097    |
 | E(IMPR)=86.279     E(VDW )=27.130     E(CDIH)=39.519     E(NOE )=36.394     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1571.668        E(kin)=823.595       temperature=1027.142   |
 | Etotal =748.073    grad(E)=58.321     E(BOND)=235.713    E(ANGL)=308.798    |
 | E(IMPR)=97.304     E(VDW )=24.983     E(CDIH)=38.249     E(NOE )=43.026     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1563.135        E(kin)=774.017       temperature=965.311    |
 | Etotal =789.118    grad(E)=59.460     E(BOND)=243.657    E(ANGL)=344.515    |
 | E(IMPR)=97.612     E(VDW )=24.026     E(CDIH)=58.571     E(NOE )=20.737     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1569.505        E(kin)=817.732       temperature=1019.830   |
 | Etotal =751.773    grad(E)=57.434     E(BOND)=228.699    E(ANGL)=343.611    |
 | E(IMPR)=81.440     E(VDW )=22.045     E(CDIH)=58.981     E(NOE )=16.998     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1611.212        E(kin)=818.949       temperature=1021.348   |
 | Etotal =792.264    grad(E)=61.263     E(BOND)=244.637    E(ANGL)=342.955    |
 | E(IMPR)=84.701     E(VDW )=23.915     E(CDIH)=67.369     E(NOE )=28.686     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1598.283        E(kin)=793.077       temperature=989.082    |
 | Etotal =805.205    grad(E)=63.134     E(BOND)=267.042    E(ANGL)=333.305    |
 | E(IMPR)=82.282     E(VDW )=26.793     E(CDIH)=62.447     E(NOE )=33.337     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1631.666        E(kin)=836.958       temperature=1043.808   |
 | Etotal =794.708    grad(E)=59.698     E(BOND)=202.917    E(ANGL)=370.894    |
 | E(IMPR)=87.486     E(VDW )=33.296     E(CDIH)=64.077     E(NOE )=36.039     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1615.687        E(kin)=808.329       temperature=1008.103   |
 | Etotal =807.358    grad(E)=62.049     E(BOND)=275.039    E(ANGL)=329.177    |
 | E(IMPR)=77.167     E(VDW )=38.212     E(CDIH)=52.509     E(NOE )=35.254     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1604.724        E(kin)=801.945       temperature=1000.141   |
 | Etotal =802.779    grad(E)=59.397     E(BOND)=205.669    E(ANGL)=365.877    |
 | E(IMPR)=99.241     E(VDW )=37.169     E(CDIH)=40.021     E(NOE )=54.803     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1607.935        E(kin)=850.490       temperature=1060.684   |
 | Etotal =757.445    grad(E)=58.111     E(BOND)=212.147    E(ANGL)=348.021    |
 | E(IMPR)=64.147     E(VDW )=36.943     E(CDIH)=40.926     E(NOE )=55.260     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1593.712        E(kin)=757.475       temperature=944.681    |
 | Etotal =836.237    grad(E)=59.877     E(BOND)=225.021    E(ANGL)=386.717    |
 | E(IMPR)=57.579     E(VDW )=34.324     E(CDIH)=51.336     E(NOE )=81.260     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1638.874        E(kin)=852.094       temperature=1062.684   |
 | Etotal =786.780    grad(E)=61.655     E(BOND)=241.091    E(ANGL)=330.930    |
 | E(IMPR)=67.487     E(VDW )=31.722     E(CDIH)=58.129     E(NOE )=57.421     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1615.970        E(kin)=823.494       temperature=1027.017   |
 | Etotal =792.476    grad(E)=59.264     E(BOND)=206.037    E(ANGL)=380.626    |
 | E(IMPR)=83.180     E(VDW )=28.672     E(CDIH)=49.369     E(NOE )=44.592     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1610.927        E(kin)=853.303       temperature=1064.193   |
 | Etotal =757.623    grad(E)=58.154     E(BOND)=221.322    E(ANGL)=345.099    |
 | E(IMPR)=67.416     E(VDW )=27.361     E(CDIH)=39.267     E(NOE )=57.158     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1584.196        E(kin)=818.640       temperature=1020.962   |
 | Etotal =765.557    grad(E)=59.482     E(BOND)=208.684    E(ANGL)=378.951    |
 | E(IMPR)=78.807     E(VDW )=25.730     E(CDIH)=28.107     E(NOE )=45.277     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1576.117        E(kin)=814.173       temperature=1015.392   |
 | Etotal =761.943    grad(E)=61.428     E(BOND)=242.629    E(ANGL)=368.987    |
 | E(IMPR)=70.715     E(VDW )=24.513     E(CDIH)=33.172     E(NOE )=21.927     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1543.632        E(kin)=803.719       temperature=1002.354   |
 | Etotal =739.913    grad(E)=62.812     E(BOND)=253.419    E(ANGL)=324.994    |
 | E(IMPR)=81.586     E(VDW )=20.977     E(CDIH)=36.193     E(NOE )=22.745     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1524.141        E(kin)=784.824       temperature=978.789    |
 | Etotal =739.317    grad(E)=59.086     E(BOND)=243.735    E(ANGL)=337.258    |
 | E(IMPR)=76.189     E(VDW )=18.559     E(CDIH)=31.014     E(NOE )=32.562     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1522.347        E(kin)=830.041       temperature=1035.181   |
 | Etotal =692.306    grad(E)=58.294     E(BOND)=234.891    E(ANGL)=317.771    |
 | E(IMPR)=57.222     E(VDW )=19.541     E(CDIH)=19.267     E(NOE )=43.614     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1562.550        E(kin)=787.065       temperature=981.583    |
 | Etotal =775.486    grad(E)=61.403     E(BOND)=258.544    E(ANGL)=359.175    |
 | E(IMPR)=72.707     E(VDW )=21.956     E(CDIH)=30.029     E(NOE )=33.074     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1559.756        E(kin)=801.050       temperature=999.025    |
 | Etotal =758.706    grad(E)=61.801     E(BOND)=256.093    E(ANGL)=349.546    |
 | E(IMPR)=73.991     E(VDW )=23.931     E(CDIH)=27.347     E(NOE )=27.798     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1553.093        E(kin)=818.068       temperature=1020.249   |
 | Etotal =735.025    grad(E)=57.621     E(BOND)=219.851    E(ANGL)=380.778    |
 | E(IMPR)=62.542     E(VDW )=24.186     E(CDIH)=25.847     E(NOE )=21.821     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1540.290        E(kin)=773.535       temperature=964.710    |
 | Etotal =766.755    grad(E)=60.271     E(BOND)=216.949    E(ANGL)=388.255    |
 | E(IMPR)=84.996     E(VDW )=26.655     E(CDIH)=24.230     E(NOE )=25.669     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1540.852        E(kin)=807.154       temperature=1006.638   |
 | Etotal =733.698    grad(E)=60.348     E(BOND)=228.992    E(ANGL)=341.360    |
 | E(IMPR)=93.698     E(VDW )=28.612     E(CDIH)=22.702     E(NOE )=18.333     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1561.267        E(kin)=786.230       temperature=980.542    |
 | Etotal =775.037    grad(E)=62.608     E(BOND)=262.211    E(ANGL)=369.826    |
 | E(IMPR)=70.531     E(VDW )=29.750     E(CDIH)=20.653     E(NOE )=22.066     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1546.077        E(kin)=788.383       temperature=983.228    |
 | Etotal =757.694    grad(E)=60.076     E(BOND)=215.861    E(ANGL)=388.336    |
 | E(IMPR)=85.707     E(VDW )=28.313     E(CDIH)=13.004     E(NOE )=26.472     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1562.847        E(kin)=782.350       temperature=975.704    |
 | Etotal =780.497    grad(E)=63.310     E(BOND)=269.308    E(ANGL)=358.217    |
 | E(IMPR)=81.554     E(VDW )=24.221     E(CDIH)=19.301     E(NOE )=27.895     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1599.172        E(kin)=773.569       temperature=964.753    |
 | Etotal =825.603    grad(E)=67.084     E(BOND)=286.234    E(ANGL)=384.286    |
 | E(IMPR)=66.125     E(VDW )=23.563     E(CDIH)=25.880     E(NOE )=39.515     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1588.016        E(kin)=808.086       temperature=1007.800   |
 | Etotal =779.930    grad(E)=61.653     E(BOND)=226.141    E(ANGL)=387.515    |
 | E(IMPR)=87.086     E(VDW )=20.999     E(CDIH)=28.534     E(NOE )=29.655     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1563.254        E(kin)=804.743       temperature=1003.631   |
 | Etotal =758.511    grad(E)=61.117     E(BOND)=254.355    E(ANGL)=333.148    |
 | E(IMPR)=79.337     E(VDW )=17.249     E(CDIH)=20.019     E(NOE )=54.403     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1575.273        E(kin)=809.193       temperature=1009.181   |
 | Etotal =766.080    grad(E)=60.917     E(BOND)=214.888    E(ANGL)=374.683    |
 | E(IMPR)=83.512     E(VDW )=15.614     E(CDIH)=32.245     E(NOE )=45.139     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1587.449        E(kin)=797.785       temperature=994.954    |
 | Etotal =789.664    grad(E)=59.315     E(BOND)=205.351    E(ANGL)=412.765    |
 | E(IMPR)=74.068     E(VDW )=13.368     E(CDIH)=48.816     E(NOE )=35.294     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1605.780        E(kin)=817.167       temperature=1019.126   |
 | Etotal =788.612    grad(E)=61.130     E(BOND)=247.695    E(ANGL)=363.042    |
 | E(IMPR)=86.393     E(VDW )=11.856     E(CDIH)=46.894     E(NOE )=32.732     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1589.941        E(kin)=796.131       temperature=992.890    |
 | Etotal =793.811    grad(E)=62.438     E(BOND)=242.523    E(ANGL)=369.720    |
 | E(IMPR)=93.995     E(VDW )=12.099     E(CDIH)=45.239     E(NOE )=30.236     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1621.760        E(kin)=807.161       temperature=1006.647   |
 | Etotal =814.598    grad(E)=62.032     E(BOND)=234.499    E(ANGL)=353.178    |
 | E(IMPR)=104.021    E(VDW )=13.971     E(CDIH)=68.936     E(NOE )=39.993     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1630.315        E(kin)=801.211       temperature=999.226    |
 | Etotal =829.104    grad(E)=61.426     E(BOND)=220.805    E(ANGL)=385.904    |
 | E(IMPR)=84.841     E(VDW )=12.861     E(CDIH)=87.990     E(NOE )=36.703     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1670.177        E(kin)=793.761       temperature=989.935    |
 | Etotal =876.416    grad(E)=64.430     E(BOND)=246.793    E(ANGL)=418.167    |
 | E(IMPR)=103.605    E(VDW )=13.251     E(CDIH)=65.916     E(NOE )=28.685     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1641.209        E(kin)=812.793       temperature=1013.670   |
 | Etotal =828.417    grad(E)=63.176     E(BOND)=224.735    E(ANGL)=395.722    |
 | E(IMPR)=106.106    E(VDW )=15.133     E(CDIH)=62.431     E(NOE )=24.289     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1621.773        E(kin)=795.698       temperature=992.351    |
 | Etotal =826.075    grad(E)=60.927     E(BOND)=231.483    E(ANGL)=411.568    |
 | E(IMPR)=77.401     E(VDW )=16.254     E(CDIH)=55.072     E(NOE )=34.296     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1618.901        E(kin)=786.727       temperature=981.162    |
 | Etotal =832.174    grad(E)=62.762     E(BOND)=245.620    E(ANGL)=392.898    |
 | E(IMPR)=91.249     E(VDW )=18.608     E(CDIH)=47.779     E(NOE )=36.020     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1562.144        E(kin)=860.708       temperature=1073.428   |
 | Etotal =701.436    grad(E)=58.859     E(BOND)=220.532    E(ANGL)=334.515    |
 | E(IMPR)=72.790     E(VDW )=22.120     E(CDIH)=38.414     E(NOE )=13.065     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1573.873        E(kin)=794.222       temperature=990.509    |
 | Etotal =779.651    grad(E)=60.818     E(BOND)=278.330    E(ANGL)=347.850    |
 | E(IMPR)=81.398     E(VDW )=21.867     E(CDIH)=31.655     E(NOE )=18.552     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1582.642        E(kin)=785.191       temperature=979.247    |
 | Etotal =797.451    grad(E)=64.602     E(BOND)=266.427    E(ANGL)=354.420    |
 | E(IMPR)=103.926    E(VDW )=18.271     E(CDIH)=35.913     E(NOE )=18.494     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1541.263        E(kin)=819.316       temperature=1021.806   |
 | Etotal =721.947    grad(E)=60.155     E(BOND)=244.117    E(ANGL)=341.483    |
 | E(IMPR)=70.411     E(VDW )=16.013     E(CDIH)=29.722     E(NOE )=20.201     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1541.339        E(kin)=818.745       temperature=1021.093   |
 | Etotal =722.594    grad(E)=60.963     E(BOND)=212.229    E(ANGL)=381.971    |
 | E(IMPR)=70.330     E(VDW )=15.408     E(CDIH)=19.718     E(NOE )=22.938     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1518.779        E(kin)=806.963       temperature=1006.399   |
 | Etotal =711.816    grad(E)=60.909     E(BOND)=235.239    E(ANGL)=338.876    |
 | E(IMPR)=81.946     E(VDW )=16.894     E(CDIH)=19.795     E(NOE )=19.066     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1575.575        E(kin)=778.535       temperature=970.946    |
 | Etotal =797.040    grad(E)=65.280     E(BOND)=263.836    E(ANGL)=371.452    |
 | E(IMPR)=89.120     E(VDW )=16.024     E(CDIH)=35.459     E(NOE )=21.149     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1544.538        E(kin)=839.738       temperature=1047.275   |
 | Etotal =704.799    grad(E)=59.670     E(BOND)=250.893    E(ANGL)=307.614    |
 | E(IMPR)=75.410     E(VDW )=17.753     E(CDIH)=38.473     E(NOE )=14.657     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1552.825        E(kin)=801.539       temperature=999.635    |
 | Etotal =751.286    grad(E)=61.808     E(BOND)=253.462    E(ANGL)=337.160    |
 | E(IMPR)=74.214     E(VDW )=23.747     E(CDIH)=38.619     E(NOE )=24.083     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1615.098        E(kin)=763.819       temperature=952.593    |
 | Etotal =851.278    grad(E)=64.310     E(BOND)=290.277    E(ANGL)=390.046    |
 | E(IMPR)=81.462     E(VDW )=26.586     E(CDIH)=42.102     E(NOE )=20.805     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1622.895        E(kin)=801.551       temperature=999.650    |
 | Etotal =821.344    grad(E)=62.762     E(BOND)=247.736    E(ANGL)=405.412    |
 | E(IMPR)=69.578     E(VDW )=29.901     E(CDIH)=44.115     E(NOE )=24.601     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1606.599        E(kin)=783.852       temperature=977.577    |
 | Etotal =822.747    grad(E)=64.796     E(BOND)=255.444    E(ANGL)=373.063    |
 | E(IMPR)=104.337    E(VDW )=29.128     E(CDIH)=31.525     E(NOE )=29.251     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1611.373        E(kin)=844.038       temperature=1052.637   |
 | Etotal =767.336    grad(E)=62.927     E(BOND)=280.138    E(ANGL)=331.058    |
 | E(IMPR)=62.497     E(VDW )=32.022     E(CDIH)=28.808     E(NOE )=32.812     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1619.924        E(kin)=790.640       temperature=986.042    |
 | Etotal =829.284    grad(E)=65.547     E(BOND)=268.500    E(ANGL)=400.081    |
 | E(IMPR)=70.284     E(VDW )=32.522     E(CDIH)=35.087     E(NOE )=22.811     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1635.415        E(kin)=798.966       temperature=996.426    |
 | Etotal =836.449    grad(E)=64.308     E(BOND)=270.047    E(ANGL)=386.212    |
 | E(IMPR)=89.702     E(VDW )=35.645     E(CDIH)=36.850     E(NOE )=17.993     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1612.660        E(kin)=831.433       temperature=1036.918   |
 | Etotal =781.227    grad(E)=61.847     E(BOND)=240.205    E(ANGL)=368.874    |
 | E(IMPR)=85.021     E(VDW )=36.893     E(CDIH)=24.650     E(NOE )=25.582     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1581.574        E(kin)=779.740       temperature=972.449    |
 | Etotal =801.834    grad(E)=63.636     E(BOND)=260.873    E(ANGL)=351.973    |
 | E(IMPR)=98.645     E(VDW )=35.783     E(CDIH)=30.005     E(NOE )=24.555     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1597.972        E(kin)=786.358       temperature=980.702    |
 | Etotal =811.615    grad(E)=61.610     E(BOND)=223.194    E(ANGL)=406.122    |
 | E(IMPR)=88.435     E(VDW )=35.824     E(CDIH)=36.784     E(NOE )=21.256     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1609.096        E(kin)=810.854       temperature=1011.252   |
 | Etotal =798.242    grad(E)=62.706     E(BOND)=251.008    E(ANGL)=395.550    |
 | E(IMPR)=60.474     E(VDW )=33.697     E(CDIH)=30.303     E(NOE )=27.211     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1543.372        E(kin)=823.387       temperature=1026.882   |
 | Etotal =719.985    grad(E)=57.798     E(BOND)=208.956    E(ANGL)=353.472    |
 | E(IMPR)=78.891     E(VDW )=31.490     E(CDIH)=26.789     E(NOE )=20.386     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1580.732        E(kin)=807.489       temperature=1007.056   |
 | Etotal =773.243    grad(E)=59.644     E(BOND)=209.876    E(ANGL)=386.644    |
 | E(IMPR)=79.693     E(VDW )=31.955     E(CDIH)=31.903     E(NOE )=33.172     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1596.644        E(kin)=826.453       temperature=1030.707   |
 | Etotal =770.191    grad(E)=59.910     E(BOND)=250.964    E(ANGL)=360.316    |
 | E(IMPR)=80.864     E(VDW )=30.590     E(CDIH)=32.945     E(NOE )=14.512     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1594.326        E(kin)=811.248       temperature=1011.743   |
 | Etotal =783.078    grad(E)=61.267     E(BOND)=245.123    E(ANGL)=369.513    |
 | E(IMPR)=77.890     E(VDW )=30.472     E(CDIH)=34.848     E(NOE )=25.232     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1613.536        E(kin)=798.460       temperature=995.795    |
 | Etotal =815.076    grad(E)=62.916     E(BOND)=260.518    E(ANGL)=391.589    |
 | E(IMPR)=73.037     E(VDW )=32.245     E(CDIH)=36.629     E(NOE )=21.058     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1608.397        E(kin)=810.464       temperature=1010.765   |
 | Etotal =797.934    grad(E)=60.459     E(BOND)=246.351    E(ANGL)=393.544    |
 | E(IMPR)=83.693     E(VDW )=30.948     E(CDIH)=20.684     E(NOE )=22.714     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1594.692        E(kin)=806.171       temperature=1005.412   |
 | Etotal =788.521    grad(E)=60.391     E(BOND)=244.498    E(ANGL)=370.747    |
 | E(IMPR)=82.483     E(VDW )=27.701     E(CDIH)=33.786     E(NOE )=29.306     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1632.538        E(kin)=828.669       temperature=1033.470   |
 | Etotal =803.869    grad(E)=61.852     E(BOND)=239.613    E(ANGL)=393.609    |
 | E(IMPR)=74.121     E(VDW )=25.778     E(CDIH)=38.929     E(NOE )=31.819     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1611.544        E(kin)=778.443       temperature=970.831    |
 | Etotal =833.101    grad(E)=65.058     E(BOND)=270.718    E(ANGL)=392.957    |
 | E(IMPR)=89.347     E(VDW )=20.233     E(CDIH)=32.393     E(NOE )=27.453     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1621.258        E(kin)=783.426       temperature=977.046    |
 | Etotal =837.831    grad(E)=64.654     E(BOND)=284.118    E(ANGL)=383.882    |
 | E(IMPR)=77.477     E(VDW )=17.761     E(CDIH)=39.326     E(NOE )=35.267     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1598.353        E(kin)=759.100       temperature=946.708    |
 | Etotal =839.253    grad(E)=65.864     E(BOND)=237.251    E(ANGL)=452.672    |
 | E(IMPR)=70.710     E(VDW )=18.814     E(CDIH)=30.387     E(NOE )=29.418     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1594.387        E(kin)=817.104       temperature=1019.047   |
 | Etotal =777.283    grad(E)=62.744     E(BOND)=244.553    E(ANGL)=376.494    |
 | E(IMPR)=89.260     E(VDW )=19.250     E(CDIH)=25.928     E(NOE )=21.797     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1608.281        E(kin)=808.796       temperature=1008.685   |
 | Etotal =799.486    grad(E)=64.849     E(BOND)=270.637    E(ANGL)=378.247    |
 | E(IMPR)=87.595     E(VDW )=19.328     E(CDIH)=30.020     E(NOE )=13.659     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1582.636        E(kin)=800.926       temperature=998.871    |
 | Etotal =781.710    grad(E)=62.884     E(BOND)=227.726    E(ANGL)=390.467    |
 | E(IMPR)=87.360     E(VDW )=19.996     E(CDIH)=29.538     E(NOE )=26.624     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1565.325        E(kin)=799.470       temperature=997.054    |
 | Etotal =765.855    grad(E)=61.864     E(BOND)=252.894    E(ANGL)=352.651    |
 | E(IMPR)=90.649     E(VDW )=19.728     E(CDIH)=20.686     E(NOE )=29.247     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1550.654        E(kin)=786.982       temperature=981.480    |
 | Etotal =763.672    grad(E)=62.799     E(BOND)=254.946    E(ANGL)=349.398    |
 | E(IMPR)=90.594     E(VDW )=16.733     E(CDIH)=21.391     E(NOE )=30.609     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1570.480        E(kin)=813.661       temperature=1014.753   |
 | Etotal =756.820    grad(E)=60.668     E(BOND)=245.263    E(ANGL)=358.058    |
 | E(IMPR)=83.077     E(VDW )=16.729     E(CDIH)=29.776     E(NOE )=23.916     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1569.897        E(kin)=791.788       temperature=987.475    |
 | Etotal =778.109    grad(E)=65.114     E(BOND)=244.996    E(ANGL)=377.095    |
 | E(IMPR)=92.278     E(VDW )=17.068     E(CDIH)=27.018     E(NOE )=19.654     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1584.937        E(kin)=842.760       temperature=1051.043   |
 | Etotal =742.177    grad(E)=59.256     E(BOND)=212.139    E(ANGL)=358.559    |
 | E(IMPR)=98.429     E(VDW )=15.796     E(CDIH)=14.693     E(NOE )=42.561     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1605.765        E(kin)=808.875       temperature=1008.784   |
 | Etotal =796.890    grad(E)=63.018     E(BOND)=235.232    E(ANGL)=417.408    |
 | E(IMPR)=80.172     E(VDW )=14.782     E(CDIH)=23.576     E(NOE )=25.720     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1634.129        E(kin)=781.492       temperature=974.634    |
 | Etotal =852.637    grad(E)=64.815     E(BOND)=254.617    E(ANGL)=416.622    |
 | E(IMPR)=114.865    E(VDW )=16.033     E(CDIH)=22.697     E(NOE )=27.804     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1585.504        E(kin)=808.625       temperature=1008.473   |
 | Etotal =776.878    grad(E)=60.529     E(BOND)=239.005    E(ANGL)=373.631    |
 | E(IMPR)=82.145     E(VDW )=14.818     E(CDIH)=17.240     E(NOE )=50.040     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1605.617        E(kin)=793.641       temperature=989.785    |
 | Etotal =811.976    grad(E)=62.924     E(BOND)=240.618    E(ANGL)=420.231    |
 | E(IMPR)=92.956     E(VDW )=17.015     E(CDIH)=16.672     E(NOE )=24.484     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1621.792        E(kin)=782.122       temperature=975.419    |
 | Etotal =839.670    grad(E)=63.960     E(BOND)=236.896    E(ANGL)=453.649    |
 | E(IMPR)=72.108     E(VDW )=18.631     E(CDIH)=19.458     E(NOE )=38.929     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1578.462        E(kin)=812.828       temperature=1013.714   |
 | Etotal =765.634    grad(E)=61.186     E(BOND)=248.898    E(ANGL)=356.352    |
 | E(IMPR)=86.076     E(VDW )=20.025     E(CDIH)=29.933     E(NOE )=24.350     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1598.778        E(kin)=817.566       temperature=1019.623   |
 | Etotal =781.211    grad(E)=64.856     E(BOND)=267.531    E(ANGL)=372.329    |
 | E(IMPR)=68.686     E(VDW )=18.314     E(CDIH)=32.826     E(NOE )=21.525     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1595.578        E(kin)=820.276       temperature=1023.003   |
 | Etotal =775.303    grad(E)=63.007     E(BOND)=247.445    E(ANGL)=371.325    |
 | E(IMPR)=90.601     E(VDW )=20.652     E(CDIH)=32.486     E(NOE )=12.793     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1628.445        E(kin)=801.432       temperature=999.502    |
 | Etotal =827.013    grad(E)=66.239     E(BOND)=281.220    E(ANGL)=372.245    |
 | E(IMPR)=89.059     E(VDW )=20.569     E(CDIH)=41.325     E(NOE )=22.596     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1620.470        E(kin)=823.663       temperature=1027.227   |
 | Etotal =796.807    grad(E)=65.927     E(BOND)=271.277    E(ANGL)=387.576    |
 | E(IMPR)=71.626     E(VDW )=20.280     E(CDIH)=32.637     E(NOE )=13.410     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1592.106        E(kin)=800.683       temperature=998.568    |
 | Etotal =791.423    grad(E)=66.823     E(BOND)=273.277    E(ANGL)=376.682    |
 | E(IMPR)=79.997     E(VDW )=20.397     E(CDIH)=14.538     E(NOE )=26.531     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1559.612        E(kin)=796.226       temperature=993.009    |
 | Etotal =763.386    grad(E)=62.354     E(BOND)=250.501    E(ANGL)=367.656    |
 | E(IMPR)=91.826     E(VDW )=20.973     E(CDIH)=17.534     E(NOE )=14.897     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1586.171        E(kin)=800.900       temperature=998.839    |
 | Etotal =785.270    grad(E)=63.396     E(BOND)=262.477    E(ANGL)=354.420    |
 | E(IMPR)=87.005     E(VDW )=21.124     E(CDIH)=33.968     E(NOE )=26.276     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1606.888        E(kin)=792.641       temperature=988.538    |
 | Etotal =814.247    grad(E)=65.524     E(BOND)=223.712    E(ANGL)=426.879    |
 | E(IMPR)=100.241    E(VDW )=21.782     E(CDIH)=21.063     E(NOE )=20.571     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1601.249        E(kin)=804.282       temperature=1003.057   |
 | Etotal =796.967    grad(E)=62.125     E(BOND)=252.574    E(ANGL)=404.789    |
 | E(IMPR)=83.882     E(VDW )=20.752     E(CDIH)=15.986     E(NOE )=18.983     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1619.325        E(kin)=767.577       temperature=957.279    |
 | Etotal =851.748    grad(E)=68.311     E(BOND)=305.118    E(ANGL)=363.089    |
 | E(IMPR)=104.816    E(VDW )=19.585     E(CDIH)=24.697     E(NOE )=34.443     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1585.348        E(kin)=735.685       temperature=917.505    |
 | Etotal =849.663    grad(E)=65.190     E(BOND)=254.249    E(ANGL)=418.593    |
 | E(IMPR)=88.550     E(VDW )=19.294     E(CDIH)=20.052     E(NOE )=48.926     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1567.581        E(kin)=765.699       temperature=954.937    |
 | Etotal =801.883    grad(E)=63.358     E(BOND)=263.320    E(ANGL)=417.824    |
 | E(IMPR)=70.440     E(VDW )=18.739     E(CDIH)=13.347     E(NOE )=18.215     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1570.087        E(kin)=805.721       temperature=1004.851   |
 | Etotal =764.366    grad(E)=64.128     E(BOND)=249.684    E(ANGL)=332.997    |
 | E(IMPR)=115.888    E(VDW )=18.977     E(CDIH)=14.591     E(NOE )=32.228     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1592.030        E(kin)=825.402       temperature=1029.396   |
 | Etotal =766.627    grad(E)=61.962     E(BOND)=232.353    E(ANGL)=386.186    |
 | E(IMPR)=89.967     E(VDW )=20.104     E(CDIH)=21.484     E(NOE )=16.533     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1570.032        E(kin)=848.664       temperature=1058.407   |
 | Etotal =721.368    grad(E)=60.828     E(BOND)=245.122    E(ANGL)=351.101    |
 | E(IMPR)=62.898     E(VDW )=19.370     E(CDIH)=24.722     E(NOE )=18.155     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1555.723        E(kin)=825.270       temperature=1029.231   |
 | Etotal =730.453    grad(E)=61.127     E(BOND)=264.298    E(ANGL)=323.588    |
 | E(IMPR)=82.536     E(VDW )=20.358     E(CDIH)=22.358     E(NOE )=17.316     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1573.481        E(kin)=811.627       temperature=1012.216   |
 | Etotal =761.854    grad(E)=61.948     E(BOND)=257.465    E(ANGL)=369.373    |
 | E(IMPR)=77.102     E(VDW )=20.002     E(CDIH)=22.811     E(NOE )=15.102     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1596.523        E(kin)=795.104       temperature=991.610    |
 | Etotal =801.419    grad(E)=63.263     E(BOND)=259.039    E(ANGL)=370.598    |
 | E(IMPR)=110.621    E(VDW )=21.003     E(CDIH)=23.952     E(NOE )=16.207     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1597.328        E(kin)=800.794       temperature=998.706    |
 | Etotal =796.534    grad(E)=64.228     E(BOND)=279.952    E(ANGL)=377.385    |
 | E(IMPR)=90.382     E(VDW )=18.015     E(CDIH)=20.255     E(NOE )=10.545     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1583.106        E(kin)=757.306       temperature=944.470    |
 | Etotal =825.800    grad(E)=66.708     E(BOND)=282.158    E(ANGL)=396.204    |
 | E(IMPR)=89.665     E(VDW )=15.513     E(CDIH)=25.526     E(NOE )=16.734     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1590.048        E(kin)=782.872       temperature=976.355    |
 | Etotal =807.175    grad(E)=65.273     E(BOND)=276.571    E(ANGL)=376.938    |
 | E(IMPR)=91.696     E(VDW )=14.626     E(CDIH)=23.816     E(NOE )=23.528     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1581.417        E(kin)=804.072       temperature=1002.794   |
 | Etotal =777.345    grad(E)=62.481     E(BOND)=276.001    E(ANGL)=361.232    |
 | E(IMPR)=82.315     E(VDW )=15.316     E(CDIH)=21.032     E(NOE )=21.449     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1584.864        E(kin)=781.719       temperature=974.917    |
 | Etotal =803.144    grad(E)=63.971     E(BOND)=239.298    E(ANGL)=406.209    |
 | E(IMPR)=82.332     E(VDW )=16.387     E(CDIH)=32.716     E(NOE )=26.203     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1597.791        E(kin)=791.421       temperature=987.017    |
 | Etotal =806.370    grad(E)=65.476     E(BOND)=272.371    E(ANGL)=389.276    |
 | E(IMPR)=70.227     E(VDW )=17.892     E(CDIH)=45.002     E(NOE )=11.602     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1617.820        E(kin)=809.605       temperature=1009.695   |
 | Etotal =808.215    grad(E)=64.652     E(BOND)=257.850    E(ANGL)=381.301    |
 | E(IMPR)=83.527     E(VDW )=18.523     E(CDIH)=51.055     E(NOE )=15.958     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1609.425        E(kin)=817.027       temperature=1018.951   |
 | Etotal =792.398    grad(E)=62.991     E(BOND)=277.765    E(ANGL)=347.691    |
 | E(IMPR)=82.769     E(VDW )=20.014     E(CDIH)=47.725     E(NOE )=16.434     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1624.483        E(kin)=818.154       temperature=1020.356   |
 | Etotal =806.329    grad(E)=62.050     E(BOND)=245.640    E(ANGL)=395.218    |
 | E(IMPR)=93.674     E(VDW )=19.053     E(CDIH)=38.346     E(NOE )=14.398     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1611.365        E(kin)=809.954       temperature=1010.130   |
 | Etotal =801.411    grad(E)=67.088     E(BOND)=297.480    E(ANGL)=333.892    |
 | E(IMPR)=92.965     E(VDW )=21.799     E(CDIH)=39.344     E(NOE )=15.932     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1595.311        E(kin)=801.539       temperature=999.635    |
 | Etotal =793.772    grad(E)=61.916     E(BOND)=242.846    E(ANGL)=397.751    |
 | E(IMPR)=80.860     E(VDW )=23.410     E(CDIH)=22.633     E(NOE )=26.272     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1617.974        E(kin)=802.194       temperature=1000.452   |
 | Etotal =815.779    grad(E)=63.292     E(BOND)=291.762    E(ANGL)=373.500    |
 | E(IMPR)=71.106     E(VDW )=26.983     E(CDIH)=22.218     E(NOE )=30.210     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1621.742        E(kin)=791.132       temperature=986.656    |
 | Etotal =830.610    grad(E)=63.828     E(BOND)=257.623    E(ANGL)=429.840    |
 | E(IMPR)=73.057     E(VDW )=28.060     E(CDIH)=31.071     E(NOE )=10.960     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1637.800        E(kin)=829.083       temperature=1033.987   |
 | Etotal =808.717    grad(E)=62.772     E(BOND)=263.475    E(ANGL)=384.422    |
 | E(IMPR)=85.753     E(VDW )=28.982     E(CDIH)=30.988     E(NOE )=15.097     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1642.992        E(kin)=789.323       temperature=984.400    |
 | Etotal =853.670    grad(E)=65.019     E(BOND)=274.409    E(ANGL)=402.490    |
 | E(IMPR)=95.933     E(VDW )=27.324     E(CDIH)=30.194     E(NOE )=23.319     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1600.913        E(kin)=827.045       temperature=1031.444   |
 | Etotal =773.868    grad(E)=62.493     E(BOND)=259.258    E(ANGL)=349.859    |
 | E(IMPR)=85.988     E(VDW )=27.216     E(CDIH)=28.741     E(NOE )=22.807     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1645.390        E(kin)=812.804       temperature=1013.685   |
 | Etotal =832.586    grad(E)=66.644     E(BOND)=296.302    E(ANGL)=338.568    |
 | E(IMPR)=93.854     E(VDW )=24.870     E(CDIH)=50.017     E(NOE )=28.974     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1617.791        E(kin)=830.916       temperature=1036.273   |
 | Etotal =786.874    grad(E)=60.353     E(BOND)=231.834    E(ANGL)=371.475    |
 | E(IMPR)=103.230    E(VDW )=23.529     E(CDIH)=40.402     E(NOE )=16.405     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1610.705        E(kin)=779.210       temperature=971.788    |
 | Etotal =831.494    grad(E)=65.219     E(BOND)=268.617    E(ANGL)=370.765    |
 | E(IMPR)=104.395    E(VDW )=20.805     E(CDIH)=42.077     E(NOE )=24.835     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1612.499        E(kin)=836.323       temperature=1043.016   |
 | Etotal =776.176    grad(E)=62.468     E(BOND)=239.990    E(ANGL)=361.567    |
 | E(IMPR)=79.551     E(VDW )=20.418     E(CDIH)=39.618     E(NOE )=35.032     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1632.373        E(kin)=882.361       temperature=1100.432   |
 | Etotal =750.012    grad(E)=62.472     E(BOND)=251.775    E(ANGL)=326.098    |
 | E(IMPR)=87.793     E(VDW )=19.916     E(CDIH)=35.304     E(NOE )=29.127     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1609.512        E(kin)=827.568       temperature=1032.097   |
 | Etotal =781.944    grad(E)=63.382     E(BOND)=271.206    E(ANGL)=345.870    |
 | E(IMPR)=87.480     E(VDW )=20.114     E(CDIH)=35.140     E(NOE )=22.134     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1622.708        E(kin)=796.082       temperature=992.829    |
 | Etotal =826.627    grad(E)=64.071     E(BOND)=270.929    E(ANGL)=393.530    |
 | E(IMPR)=93.983     E(VDW )=20.471     E(CDIH)=28.380     E(NOE )=19.334     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1586.080        E(kin)=815.895       temperature=1017.539   |
 | Etotal =770.185    grad(E)=63.134     E(BOND)=210.501    E(ANGL)=409.376    |
 | E(IMPR)=75.540     E(VDW )=20.783     E(CDIH)=24.346     E(NOE )=29.639     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1621.870        E(kin)=741.106       temperature=924.267    |
 | Etotal =880.764    grad(E)=65.530     E(BOND)=252.022    E(ANGL)=439.915    |
 | E(IMPR)=123.250    E(VDW )=21.655     E(CDIH)=28.639     E(NOE )=15.284     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1625.157        E(kin)=850.717       temperature=1060.968   |
 | Etotal =774.439    grad(E)=62.569     E(BOND)=261.615    E(ANGL)=354.964    |
 | E(IMPR)=72.761     E(VDW )=23.464     E(CDIH)=43.287     E(NOE )=18.348     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1622.004        E(kin)=774.452       temperature=965.854    |
 | Etotal =847.552    grad(E)=65.308     E(BOND)=279.287    E(ANGL)=391.436    |
 | E(IMPR)=98.803     E(VDW )=24.964     E(CDIH)=35.342     E(NOE )=17.720     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1622.240        E(kin)=803.946       temperature=1002.638   |
 | Etotal =818.294    grad(E)=64.835     E(BOND)=242.222    E(ANGL)=401.052    |
 | E(IMPR)=95.571     E(VDW )=26.113     E(CDIH)=35.797     E(NOE )=17.539     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1627.492        E(kin)=803.262       temperature=1001.783   |
 | Etotal =824.230    grad(E)=65.381     E(BOND)=290.331    E(ANGL)=372.440    |
 | E(IMPR)=85.246     E(VDW )=26.559     E(CDIH)=32.920     E(NOE )=16.733     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1609.650        E(kin)=784.817       temperature=978.780    |
 | Etotal =824.833    grad(E)=67.627     E(BOND)=292.667    E(ANGL)=364.027    |
 | E(IMPR)=86.127     E(VDW )=23.301     E(CDIH)=36.656     E(NOE )=22.054     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1590.077        E(kin)=844.490       temperature=1053.202   |
 | Etotal =745.586    grad(E)=61.919     E(BOND)=233.623    E(ANGL)=353.257    |
 | E(IMPR)=100.839    E(VDW )=19.039     E(CDIH)=25.784     E(NOE )=13.045     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1589.557        E(kin)=780.602       temperature=973.524    |
 | Etotal =808.955    grad(E)=65.580     E(BOND)=257.449    E(ANGL)=400.913    |
 | E(IMPR)=84.625     E(VDW )=17.536     E(CDIH)=19.287     E(NOE )=29.146     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1593.924        E(kin)=794.119       temperature=990.382    |
 | Etotal =799.804    grad(E)=64.796     E(BOND)=270.980    E(ANGL)=383.518    |
 | E(IMPR)=82.406     E(VDW )=16.809     E(CDIH)=19.961     E(NOE )=26.131     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1589.985        E(kin)=833.084       temperature=1038.976   |
 | Etotal =756.901    grad(E)=63.450     E(BOND)=250.077    E(ANGL)=365.320    |
 | E(IMPR)=69.000     E(VDW )=17.367     E(CDIH)=34.581     E(NOE )=20.555     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1601.327        E(kin)=833.495       temperature=1039.489   |
 | Etotal =767.832    grad(E)=62.133     E(BOND)=245.291    E(ANGL)=366.559    |
 | E(IMPR)=81.958     E(VDW )=18.629     E(CDIH)=39.515     E(NOE )=15.879     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1609.362        E(kin)=781.516       temperature=974.664    |
 | Etotal =827.846    grad(E)=67.592     E(BOND)=292.311    E(ANGL)=395.489    |
 | E(IMPR)=69.721     E(VDW )=19.932     E(CDIH)=26.802     E(NOE )=23.591     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1641.160        E(kin)=825.745       temperature=1029.823   |
 | Etotal =815.416    grad(E)=66.472     E(BOND)=264.476    E(ANGL)=390.584    |
 | E(IMPR)=94.064     E(VDW )=21.729     E(CDIH)=29.225     E(NOE )=15.337     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1610.244        E(kin)=795.577       temperature=992.200    |
 | Etotal =814.666    grad(E)=66.570     E(BOND)=253.946    E(ANGL)=402.857    |
 | E(IMPR)=80.666     E(VDW )=25.543     E(CDIH)=27.691     E(NOE )=23.963     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1653.173        E(kin)=809.028       temperature=1008.975   |
 | Etotal =844.145    grad(E)=65.113     E(BOND)=281.841    E(ANGL)=407.952    |
 | E(IMPR)=81.436     E(VDW )=28.649     E(CDIH)=27.202     E(NOE )=17.065     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1640.565        E(kin)=792.708       temperature=988.622    |
 | Etotal =847.857    grad(E)=66.113     E(BOND)=262.451    E(ANGL)=413.682    |
 | E(IMPR)=87.571     E(VDW )=31.083     E(CDIH)=28.079     E(NOE )=24.991     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1641.689        E(kin)=779.238       temperature=971.822    |
 | Etotal =862.451    grad(E)=68.850     E(BOND)=282.305    E(ANGL)=411.496    |
 | E(IMPR)=88.992     E(VDW )=33.846     E(CDIH)=32.656     E(NOE )=13.155     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1627.612        E(kin)=795.839       temperature=992.526    |
 | Etotal =831.774    grad(E)=68.766     E(BOND)=270.594    E(ANGL)=408.043    |
 | E(IMPR)=73.861     E(VDW )=32.946     E(CDIH)=28.905     E(NOE )=17.425     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1631.131        E(kin)=793.276       temperature=989.330    |
 | Etotal =837.855    grad(E)=66.693     E(BOND)=303.590    E(ANGL)=383.693    |
 | E(IMPR)=66.989     E(VDW )=30.749     E(CDIH)=27.670     E(NOE )=25.164     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1600.216        E(kin)=794.611       temperature=990.995    |
 | Etotal =805.605    grad(E)=65.444     E(BOND)=266.562    E(ANGL)=410.632    |
 | E(IMPR)=49.684     E(VDW )=29.115     E(CDIH)=27.970     E(NOE )=21.642     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1604.748        E(kin)=827.938       temperature=1032.558   |
 | Etotal =776.810    grad(E)=64.288     E(BOND)=254.993    E(ANGL)=371.211    |
 | E(IMPR)=78.458     E(VDW )=28.617     E(CDIH)=22.227     E(NOE )=21.304     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1602.789        E(kin)=792.455       temperature=988.306    |
 | Etotal =810.333    grad(E)=66.186     E(BOND)=249.936    E(ANGL)=403.857    |
 | E(IMPR)=77.279     E(VDW )=27.491     E(CDIH)=23.328     E(NOE )=28.443     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1632.382        E(kin)=807.463       temperature=1007.024   |
 | Etotal =824.919    grad(E)=66.874     E(BOND)=283.768    E(ANGL)=392.217    |
 | E(IMPR)=78.589     E(VDW )=27.932     E(CDIH)=25.027     E(NOE )=17.385     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1620.171        E(kin)=829.652       temperature=1034.696   |
 | Etotal =790.520    grad(E)=65.965     E(BOND)=228.552    E(ANGL)=407.053    |
 | E(IMPR)=78.869     E(VDW )=26.158     E(CDIH)=31.618     E(NOE )=18.270     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1601.175        E(kin)=796.011       temperature=992.741    |
 | Etotal =805.164    grad(E)=66.184     E(BOND)=270.808    E(ANGL)=375.120    |
 | E(IMPR)=75.885     E(VDW )=25.767     E(CDIH)=32.410     E(NOE )=25.175     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1621.091        E(kin)=821.609       temperature=1024.666   |
 | Etotal =799.482    grad(E)=67.465     E(BOND)=246.776    E(ANGL)=393.472    |
 | E(IMPR)=79.918     E(VDW )=23.571     E(CDIH)=32.220     E(NOE )=23.524     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1614.237        E(kin)=799.528       temperature=997.128    |
 | Etotal =814.708    grad(E)=66.027     E(BOND)=275.547    E(ANGL)=382.917    |
 | E(IMPR)=87.287     E(VDW )=23.891     E(CDIH)=31.696     E(NOE )=13.370     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1633.777        E(kin)=830.990       temperature=1036.365   |
 | Etotal =802.786    grad(E)=67.681     E(BOND)=300.302    E(ANGL)=352.515    |
 | E(IMPR)=70.045     E(VDW )=25.789     E(CDIH)=26.758     E(NOE )=27.378     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1621.555        E(kin)=736.679       temperature=918.746    |
 | Etotal =884.875    grad(E)=70.290     E(BOND)=306.034    E(ANGL)=421.817    |
 | E(IMPR)=73.921     E(VDW )=26.053     E(CDIH)=25.672     E(NOE )=31.378     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1631.286        E(kin)=846.420       temperature=1055.609   |
 | Etotal =784.865    grad(E)=66.239     E(BOND)=264.346    E(ANGL)=354.409    |
 | E(IMPR)=75.507     E(VDW )=25.002     E(CDIH)=32.136     E(NOE )=33.465     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1623.569        E(kin)=800.350       temperature=998.152    |
 | Etotal =823.219    grad(E)=63.686     E(BOND)=282.007    E(ANGL)=360.411    |
 | E(IMPR)=95.582     E(VDW )=24.407     E(CDIH)=29.556     E(NOE )=31.255     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1595.229        E(kin)=761.396       temperature=949.571    |
 | Etotal =833.833    grad(E)=69.195     E(BOND)=292.526    E(ANGL)=372.241    |
 | E(IMPR)=89.967     E(VDW )=24.563     E(CDIH)=27.523     E(NOE )=27.013     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1625.604        E(kin)=761.825       temperature=950.106    |
 | Etotal =863.779    grad(E)=69.769     E(BOND)=313.688    E(ANGL)=382.362    |
 | E(IMPR)=85.877     E(VDW )=26.583     E(CDIH)=38.919     E(NOE )=16.350     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1627.869        E(kin)=788.176       temperature=982.970    |
 | Etotal =839.693    grad(E)=69.466     E(BOND)=311.847    E(ANGL)=358.346    |
 | E(IMPR)=91.471     E(VDW )=31.865     E(CDIH)=33.170     E(NOE )=12.994     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1628.405        E(kin)=815.360       temperature=1016.872   |
 | Etotal =813.045    grad(E)=65.730     E(BOND)=263.218    E(ANGL)=396.385    |
 | E(IMPR)=65.548     E(VDW )=34.435     E(CDIH)=28.641     E(NOE )=24.817     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1622.023        E(kin)=802.997       temperature=1001.453   |
 | Etotal =819.026    grad(E)=64.926     E(BOND)=280.653    E(ANGL)=377.138    |
 | E(IMPR)=76.878     E(VDW )=37.878     E(CDIH)=26.768     E(NOE )=19.711     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1614.990        E(kin)=747.669       temperature=932.452    |
 | Etotal =867.320    grad(E)=68.376     E(BOND)=299.786    E(ANGL)=386.581    |
 | E(IMPR)=97.690     E(VDW )=37.290     E(CDIH)=23.965     E(NOE )=22.008     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1616.522        E(kin)=808.599       temperature=1008.439   |
 | Etotal =807.923    grad(E)=67.677     E(BOND)=284.455    E(ANGL)=353.474    |
 | E(IMPR)=87.948     E(VDW )=38.428     E(CDIH)=29.365     E(NOE )=14.254     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1633.939        E(kin)=774.846       temperature=966.345    |
 | Etotal =859.093    grad(E)=69.465     E(BOND)=293.723    E(ANGL)=372.641    |
 | E(IMPR)=101.783    E(VDW )=41.169     E(CDIH)=34.014     E(NOE )=15.762     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1635.621        E(kin)=812.454       temperature=1013.248   |
 | Etotal =823.167    grad(E)=64.258     E(BOND)=242.748    E(ANGL)=409.732    |
 | E(IMPR)=85.636     E(VDW )=43.439     E(CDIH)=28.983     E(NOE )=12.629     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1626.377        E(kin)=780.135       temperature=972.941    |
 | Etotal =846.242    grad(E)=68.229     E(BOND)=286.714    E(ANGL)=362.328    |
 | E(IMPR)=96.682     E(VDW )=44.819     E(CDIH)=30.701     E(NOE )=24.999     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1613.955        E(kin)=794.452       temperature=990.796    |
 | Etotal =819.503    grad(E)=64.991     E(BOND)=245.416    E(ANGL)=394.153    |
 | E(IMPR)=91.555     E(VDW )=45.239     E(CDIH)=18.179     E(NOE )=24.962     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1648.918        E(kin)=829.536       temperature=1034.552   |
 | Etotal =819.382    grad(E)=67.851     E(BOND)=281.971    E(ANGL)=374.443    |
 | E(IMPR)=80.203     E(VDW )=39.860     E(CDIH)=18.397     E(NOE )=24.509     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1626.583        E(kin)=831.795       temperature=1037.369   |
 | Etotal =794.788    grad(E)=66.615     E(BOND)=304.809    E(ANGL)=334.162    |
 | E(IMPR)=82.752     E(VDW )=35.763     E(CDIH)=22.471     E(NOE )=14.831     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1629.540        E(kin)=831.683       temperature=1037.228   |
 | Etotal =797.858    grad(E)=67.484     E(BOND)=268.621    E(ANGL)=391.428    |
 | E(IMPR)=69.006     E(VDW )=33.460     E(CDIH)=23.850     E(NOE )=11.492     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1615.647        E(kin)=831.952       temperature=1037.565   |
 | Etotal =783.695    grad(E)=64.826     E(BOND)=288.798    E(ANGL)=354.638    |
 | E(IMPR)=57.447     E(VDW )=30.636     E(CDIH)=20.496     E(NOE )=31.680     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1604.117        E(kin)=804.815       temperature=1003.720   |
 | Etotal =799.302    grad(E)=68.380     E(BOND)=291.297    E(ANGL)=376.509    |
 | E(IMPR)=70.387     E(VDW )=27.123     E(CDIH)=19.093     E(NOE )=14.893     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1608.834        E(kin)=797.951       temperature=995.160    |
 | Etotal =810.883    grad(E)=68.998     E(BOND)=301.473    E(ANGL)=368.468    |
 | E(IMPR)=61.023     E(VDW )=24.210     E(CDIH)=27.782     E(NOE )=27.927     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1572.707        E(kin)=812.786       temperature=1013.661   |
 | Etotal =759.921    grad(E)=65.673     E(BOND)=277.447    E(ANGL)=346.323    |
 | E(IMPR)=74.808     E(VDW )=23.761     E(CDIH)=27.940     E(NOE )=9.643      |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1584.161        E(kin)=803.542       temperature=1002.134   |
 | Etotal =780.619    grad(E)=67.033     E(BOND)=262.579    E(ANGL)=366.668    |
 | E(IMPR)=73.778     E(VDW )=23.469     E(CDIH)=29.339     E(NOE )=24.785     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1603.130        E(kin)=825.190       temperature=1029.131   |
 | Etotal =777.940    grad(E)=67.787     E(BOND)=288.812    E(ANGL)=368.613    |
 | E(IMPR)=63.779     E(VDW )=23.668     E(CDIH)=27.336     E(NOE )=5.732      |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1575.166        E(kin)=808.067       temperature=1007.777   |
 | Etotal =767.099    grad(E)=67.540     E(BOND)=266.461    E(ANGL)=372.148    |
 | E(IMPR)=69.296     E(VDW )=22.741     E(CDIH)=24.733     E(NOE )=11.721     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1573.987        E(kin)=811.788       temperature=1012.417   |
 | Etotal =762.199    grad(E)=66.042     E(BOND)=257.793    E(ANGL)=366.914    |
 | E(IMPR)=69.468     E(VDW )=23.714     E(CDIH)=25.903     E(NOE )=18.408     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1600.752        E(kin)=806.398       temperature=1005.695   |
 | Etotal =794.354    grad(E)=68.356     E(BOND)=280.082    E(ANGL)=372.201    |
 | E(IMPR)=71.513     E(VDW )=23.963     E(CDIH)=24.006     E(NOE )=22.590     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1585.605        E(kin)=809.769       temperature=1009.899   |
 | Etotal =775.835    grad(E)=67.925     E(BOND)=271.533    E(ANGL)=358.247    |
 | E(IMPR)=83.125     E(VDW )=23.481     E(CDIH)=19.362     E(NOE )=20.089     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1581.278        E(kin)=752.083       temperature=937.956    |
 | Etotal =829.195    grad(E)=67.801     E(BOND)=267.298    E(ANGL)=414.641    |
 | E(IMPR)=78.859     E(VDW )=23.711     E(CDIH)=27.236     E(NOE )=17.449     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1600.963        E(kin)=828.830       temperature=1033.671   |
 | Etotal =772.133    grad(E)=67.484     E(BOND)=260.095    E(ANGL)=369.051    |
 | E(IMPR)=74.237     E(VDW )=24.672     E(CDIH)=29.245     E(NOE )=14.833     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1592.894        E(kin)=845.038       temperature=1053.884   |
 | Etotal =747.857    grad(E)=65.675     E(BOND)=259.706    E(ANGL)=341.542    |
 | E(IMPR)=66.646     E(VDW )=26.562     E(CDIH)=25.914     E(NOE )=27.487     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1591.545        E(kin)=785.904       temperature=980.136    |
 | Etotal =805.641    grad(E)=67.841     E(BOND)=270.606    E(ANGL)=386.754    |
 | E(IMPR)=79.172     E(VDW )=29.797     E(CDIH)=25.726     E(NOE )=13.587     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1621.495        E(kin)=851.282       temperature=1061.672   |
 | Etotal =770.213    grad(E)=61.454     E(BOND)=231.309    E(ANGL)=367.983    |
 | E(IMPR)=95.743     E(VDW )=30.047     E(CDIH)=31.361     E(NOE )=13.770     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1628.855        E(kin)=783.023       temperature=976.543    |
 | Etotal =845.832    grad(E)=70.565     E(BOND)=266.304    E(ANGL)=397.084    |
 | E(IMPR)=95.274     E(VDW )=29.357     E(CDIH)=38.576     E(NOE )=19.237     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1610.670        E(kin)=819.297       temperature=1021.782   |
 | Etotal =791.373    grad(E)=67.086     E(BOND)=273.340    E(ANGL)=366.967    |
 | E(IMPR)=81.131     E(VDW )=27.880     E(CDIH)=34.139     E(NOE )=7.916      |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1607.455        E(kin)=837.549       temperature=1044.544   |
 | Etotal =769.906    grad(E)=66.180     E(BOND)=310.459    E(ANGL)=307.171    |
 | E(IMPR)=75.814     E(VDW )=26.637     E(CDIH)=29.804     E(NOE )=20.021     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1611.510        E(kin)=835.645       temperature=1042.171   |
 | Etotal =775.865    grad(E)=65.867     E(BOND)=277.045    E(ANGL)=345.241    |
 | E(IMPR)=81.277     E(VDW )=24.481     E(CDIH)=23.054     E(NOE )=24.767     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1633.241        E(kin)=821.895       temperature=1025.022   |
 | Etotal =811.346    grad(E)=69.127     E(BOND)=321.527    E(ANGL)=344.086    |
 | E(IMPR)=71.079     E(VDW )=21.866     E(CDIH)=30.987     E(NOE )=21.801     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1595.612        E(kin)=813.217       temperature=1014.199   |
 | Etotal =782.395    grad(E)=68.010     E(BOND)=280.431    E(ANGL)=364.258    |
 | E(IMPR)=78.948     E(VDW )=19.756     E(CDIH)=27.556     E(NOE )=11.447     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1589.819        E(kin)=788.492       temperature=983.363    |
 | Etotal =801.327    grad(E)=70.396     E(BOND)=314.021    E(ANGL)=346.669    |
 | E(IMPR)=85.413     E(VDW )=18.546     E(CDIH)=27.244     E(NOE )=9.434      |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1588.345        E(kin)=795.248       temperature=991.789    |
 | Etotal =793.097    grad(E)=69.260     E(BOND)=285.039    E(ANGL)=382.703    |
 | E(IMPR)=63.026     E(VDW )=18.950     E(CDIH)=29.900     E(NOE )=13.479     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1600.822        E(kin)=777.113       temperature=969.172    |
 | Etotal =823.709    grad(E)=69.079     E(BOND)=299.122    E(ANGL)=396.608    |
 | E(IMPR)=56.260     E(VDW )=18.357     E(CDIH)=34.782     E(NOE )=18.581     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1621.541        E(kin)=830.927       temperature=1036.287   |
 | Etotal =790.613    grad(E)=66.844     E(BOND)=270.172    E(ANGL)=379.215    |
 | E(IMPR)=65.491     E(VDW )=17.725     E(CDIH)=38.656     E(NOE )=19.354     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1632.526        E(kin)=805.952       temperature=1005.139   |
 | Etotal =826.573    grad(E)=70.809     E(BOND)=315.208    E(ANGL)=360.458    |
 | E(IMPR)=74.216     E(VDW )=16.116     E(CDIH)=40.142     E(NOE )=20.433     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1613.471        E(kin)=811.114       temperature=1011.576   |
 | Etotal =802.357    grad(E)=66.913     E(BOND)=313.326    E(ANGL)=353.532    |
 | E(IMPR)=71.435     E(VDW )=15.578     E(CDIH)=27.187     E(NOE )=21.299     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1592.602        E(kin)=801.816       temperature=999.981    |
 | Etotal =790.786    grad(E)=69.411     E(BOND)=305.992    E(ANGL)=343.044    |
 | E(IMPR)=93.834     E(VDW )=16.256     E(CDIH)=18.883     E(NOE )=12.777     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1583.393        E(kin)=779.906       temperature=972.655    |
 | Etotal =803.487    grad(E)=69.524     E(BOND)=298.524    E(ANGL)=375.190    |
 | E(IMPR)=84.143     E(VDW )=15.030     E(CDIH)=17.034     E(NOE )=13.567     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1577.096        E(kin)=781.462       temperature=974.596    |
 | Etotal =795.634    grad(E)=69.355     E(BOND)=279.840    E(ANGL)=402.062    |
 | E(IMPR)=65.416     E(VDW )=15.819     E(CDIH)=19.667     E(NOE )=12.830     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1574.330        E(kin)=766.264       temperature=955.643    |
 | Etotal =808.065    grad(E)=67.796     E(BOND)=271.398    E(ANGL)=386.412    |
 | E(IMPR)=95.495     E(VDW )=16.616     E(CDIH)=25.279     E(NOE )=12.864     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1571.760        E(kin)=810.237       temperature=1010.483   |
 | Etotal =761.523    grad(E)=66.364     E(BOND)=239.606    E(ANGL)=375.175    |
 | E(IMPR)=88.452     E(VDW )=15.973     E(CDIH)=23.195     E(NOE )=19.123     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1590.361        E(kin)=814.048       temperature=1015.236   |
 | Etotal =776.313    grad(E)=64.998     E(BOND)=280.207    E(ANGL)=348.187    |
 | E(IMPR)=75.285     E(VDW )=17.156     E(CDIH)=28.035     E(NOE )=27.444     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1619.277        E(kin)=777.870       temperature=970.117    |
 | Etotal =841.407    grad(E)=70.479     E(BOND)=289.723    E(ANGL)=392.858    |
 | E(IMPR)=97.806     E(VDW )=18.307     E(CDIH)=25.546     E(NOE )=17.166     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1596.173        E(kin)=812.639       temperature=1013.478   |
 | Etotal =783.534    grad(E)=66.773     E(BOND)=267.849    E(ANGL)=374.883    |
 | E(IMPR)=81.050     E(VDW )=17.731     E(CDIH)=22.157     E(NOE )=19.864     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1584.076        E(kin)=791.222       temperature=986.768    |
 | Etotal =792.854    grad(E)=65.383     E(BOND)=239.743    E(ANGL)=395.945    |
 | E(IMPR)=87.807     E(VDW )=18.571     E(CDIH)=24.587     E(NOE )=26.201     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1632.932        E(kin)=791.955       temperature=987.683    |
 | Etotal =840.977    grad(E)=71.063     E(BOND)=325.639    E(ANGL)=379.609    |
 | E(IMPR)=78.636     E(VDW )=17.812     E(CDIH)=25.760     E(NOE )=13.522     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1626.913        E(kin)=847.231       temperature=1056.620   |
 | Etotal =779.682    grad(E)=68.618     E(BOND)=269.233    E(ANGL)=378.489    |
 | E(IMPR)=65.563     E(VDW )=18.175     E(CDIH)=25.725     E(NOE )=22.497     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1617.247        E(kin)=777.238       temperature=969.328    |
 | Etotal =840.009    grad(E)=69.281     E(BOND)=315.480    E(ANGL)=371.449    |
 | E(IMPR)=81.867     E(VDW )=18.781     E(CDIH)=27.660     E(NOE )=24.772     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1596.983        E(kin)=799.779       temperature=997.440    |
 | Etotal =797.204    grad(E)=66.765     E(BOND)=253.976    E(ANGL)=410.481    |
 | E(IMPR)=61.059     E(VDW )=19.468     E(CDIH)=29.191     E(NOE )=23.029     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2886.117        E(kin)=788.247       temperature=983.058    |
 | Etotal =2097.870   grad(E)=155.003    E(BOND)=300.396    E(ANGL)=928.600    |
 | E(IMPR)=785.992    E(VDW )=19.336     E(CDIH)=30.037     E(NOE )=33.507     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1844.272        E(kin)=845.531       temperature=1054.500   |
 | Etotal =998.741    grad(E)=104.900    E(BOND)=272.585    E(ANGL)=457.131    |
 | E(IMPR)=184.424    E(VDW )=19.104     E(CDIH)=30.080     E(NOE )=35.417     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1709.638        E(kin)=871.806       temperature=1087.268   |
 | Etotal =837.832    grad(E)=91.062     E(BOND)=268.624    E(ANGL)=366.305    |
 | E(IMPR)=129.113    E(VDW )=19.564     E(CDIH)=26.936     E(NOE )=27.289     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1723.093        E(kin)=759.495       temperature=947.201    |
 | Etotal =963.598    grad(E)=105.591    E(BOND)=251.279    E(ANGL)=450.039    |
 | E(IMPR)=193.486    E(VDW )=18.258     E(CDIH)=25.404     E(NOE )=25.133     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1706.362        E(kin)=834.236       temperature=1040.413   |
 | Etotal =872.125    grad(E)=96.966     E(BOND)=277.756    E(ANGL)=397.550    |
 | E(IMPR)=139.930    E(VDW )=17.903     E(CDIH)=19.039     E(NOE )=19.948     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1694.167        E(kin)=816.003       temperature=1017.674   |
 | Etotal =878.164    grad(E)=98.594     E(BOND)=277.185    E(ANGL)=413.699    |
 | E(IMPR)=124.794    E(VDW )=17.635     E(CDIH)=19.566     E(NOE )=25.284     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1754.030        E(kin)=789.006       temperature=984.005    |
 | Etotal =965.023    grad(E)=100.440    E(BOND)=305.486    E(ANGL)=437.256    |
 | E(IMPR)=148.876    E(VDW )=16.805     E(CDIH)=26.562     E(NOE )=30.038     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1751.519        E(kin)=837.775       temperature=1044.827   |
 | Etotal =913.744    grad(E)=101.251    E(BOND)=286.759    E(ANGL)=402.173    |
 | E(IMPR)=149.918    E(VDW )=18.089     E(CDIH)=31.563     E(NOE )=25.242     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1746.181        E(kin)=786.377       temperature=980.725    |
 | Etotal =959.805    grad(E)=103.180    E(BOND)=298.134    E(ANGL)=456.468    |
 | E(IMPR)=134.242    E(VDW )=16.808     E(CDIH)=22.074     E(NOE )=32.078     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1732.361        E(kin)=790.791       temperature=986.231    |
 | Etotal =941.570    grad(E)=100.305    E(BOND)=280.096    E(ANGL)=458.928    |
 | E(IMPR)=134.414    E(VDW )=15.142     E(CDIH)=23.850     E(NOE )=29.140     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1719.810        E(kin)=851.721       temperature=1062.220   |
 | Etotal =868.089    grad(E)=97.518     E(BOND)=294.097    E(ANGL)=404.899    |
 | E(IMPR)=104.275    E(VDW )=14.245     E(CDIH)=26.845     E(NOE )=23.727     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1706.270        E(kin)=836.116       temperature=1042.757   |
 | Etotal =870.154    grad(E)=96.317     E(BOND)=298.049    E(ANGL)=398.123    |
 | E(IMPR)=105.787    E(VDW )=15.130     E(CDIH)=25.555     E(NOE )=27.510     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1715.846        E(kin)=782.101       temperature=975.394    |
 | Etotal =933.745    grad(E)=101.351    E(BOND)=310.365    E(ANGL)=427.282    |
 | E(IMPR)=137.481    E(VDW )=15.648     E(CDIH)=28.642     E(NOE )=14.327     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1727.526        E(kin)=781.133       temperature=974.186    |
 | Etotal =946.393    grad(E)=103.815    E(BOND)=325.837    E(ANGL)=395.962    |
 | E(IMPR)=170.236    E(VDW )=15.832     E(CDIH)=24.344     E(NOE )=14.183     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1718.285        E(kin)=815.256       temperature=1016.742   |
 | Etotal =903.030    grad(E)=103.159    E(BOND)=283.479    E(ANGL)=434.714    |
 | E(IMPR)=121.835    E(VDW )=16.390     E(CDIH)=19.119     E(NOE )=27.492     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1727.099        E(kin)=811.368       temperature=1011.893   |
 | Etotal =915.731    grad(E)=104.578    E(BOND)=298.954    E(ANGL)=420.197    |
 | E(IMPR)=134.076    E(VDW )=17.304     E(CDIH)=20.143     E(NOE )=25.058     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1736.020        E(kin)=758.311       temperature=945.723    |
 | Etotal =977.709    grad(E)=106.146    E(BOND)=348.655    E(ANGL)=436.275    |
 | E(IMPR)=131.762    E(VDW )=15.962     E(CDIH)=25.872     E(NOE )=19.181     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1738.421        E(kin)=797.911       temperature=995.111    |
 | Etotal =940.510    grad(E)=106.273    E(BOND)=274.047    E(ANGL)=478.284    |
 | E(IMPR)=112.591    E(VDW )=15.695     E(CDIH)=35.479     E(NOE )=24.413     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1744.781        E(kin)=824.377       temperature=1028.118   |
 | Etotal =920.404    grad(E)=100.462    E(BOND)=300.562    E(ANGL)=419.872    |
 | E(IMPR)=124.906    E(VDW )=15.286     E(CDIH)=37.473     E(NOE )=22.305     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1713.277        E(kin)=836.863       temperature=1043.689   |
 | Etotal =876.414    grad(E)=96.211     E(BOND)=244.085    E(ANGL)=454.001    |
 | E(IMPR)=112.020    E(VDW )=15.763     E(CDIH)=34.950     E(NOE )=15.595     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1714.094        E(kin)=821.496       temperature=1024.525   |
 | Etotal =892.598    grad(E)=100.977    E(BOND)=250.221    E(ANGL)=439.073    |
 | E(IMPR)=142.702    E(VDW )=16.700     E(CDIH)=26.643     E(NOE )=17.259     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1712.017        E(kin)=773.210       temperature=964.305    |
 | Etotal =938.807    grad(E)=101.624    E(BOND)=276.541    E(ANGL)=488.085    |
 | E(IMPR)=114.787    E(VDW )=16.552     E(CDIH)=24.429     E(NOE )=18.412     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1703.356        E(kin)=828.652       temperature=1033.450   |
 | Etotal =874.704    grad(E)=98.127     E(BOND)=264.332    E(ANGL)=443.057    |
 | E(IMPR)=104.898    E(VDW )=18.485     E(CDIH)=30.344     E(NOE )=13.588     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1716.276        E(kin)=816.030       temperature=1017.707   |
 | Etotal =900.246    grad(E)=99.730     E(BOND)=277.624    E(ANGL)=444.528    |
 | E(IMPR)=112.829    E(VDW )=17.961     E(CDIH)=29.745     E(NOE )=17.559     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1715.636        E(kin)=788.519       temperature=983.397    |
 | Etotal =927.117    grad(E)=100.190    E(BOND)=300.369    E(ANGL)=426.364    |
 | E(IMPR)=133.660    E(VDW )=17.306     E(CDIH)=27.136     E(NOE )=22.281     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1708.972        E(kin)=824.119       temperature=1027.796   |
 | Etotal =884.853    grad(E)=92.184     E(BOND)=261.608    E(ANGL)=473.642    |
 | E(IMPR)=89.042     E(VDW )=18.466     E(CDIH)=24.734     E(NOE )=17.362     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1684.613        E(kin)=801.302       temperature=999.339    |
 | Etotal =883.311    grad(E)=94.504     E(BOND)=275.528    E(ANGL)=408.828    |
 | E(IMPR)=144.020    E(VDW )=18.288     E(CDIH)=22.693     E(NOE )=13.954     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1694.839        E(kin)=798.376       temperature=995.690    |
 | Etotal =896.463    grad(E)=99.468     E(BOND)=304.681    E(ANGL)=407.515    |
 | E(IMPR)=119.151    E(VDW )=18.799     E(CDIH)=23.578     E(NOE )=22.739     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1680.976        E(kin)=819.938       temperature=1022.582   |
 | Etotal =861.038    grad(E)=98.440     E(BOND)=276.479    E(ANGL)=391.988    |
 | E(IMPR)=132.378    E(VDW )=18.498     E(CDIH)=21.402     E(NOE )=20.293     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1685.015        E(kin)=822.478       temperature=1025.750   |
 | Etotal =862.537    grad(E)=96.667     E(BOND)=328.735    E(ANGL)=399.628    |
 | E(IMPR)=82.563     E(VDW )=19.231     E(CDIH)=14.278     E(NOE )=18.102     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1668.379        E(kin)=764.734       temperature=953.734    |
 | Etotal =903.645    grad(E)=98.004     E(BOND)=258.742    E(ANGL)=482.666    |
 | E(IMPR)=114.135    E(VDW )=19.346     E(CDIH)=12.591     E(NOE )=16.166     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1691.187        E(kin)=800.624       temperature=998.494    |
 | Etotal =890.563    grad(E)=103.425    E(BOND)=288.696    E(ANGL)=414.106    |
 | E(IMPR)=137.535    E(VDW )=18.946     E(CDIH)=10.443     E(NOE )=20.836     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1680.981        E(kin)=800.257       temperature=998.036    |
 | Etotal =880.724    grad(E)=97.636     E(BOND)=292.112    E(ANGL)=424.586    |
 | E(IMPR)=109.781    E(VDW )=18.775     E(CDIH)=13.398     E(NOE )=22.073     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1685.926        E(kin)=812.467       temperature=1013.264   |
 | Etotal =873.459    grad(E)=101.242    E(BOND)=286.871    E(ANGL)=418.571    |
 | E(IMPR)=108.769    E(VDW )=20.381     E(CDIH)=13.848     E(NOE )=25.020     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1700.526        E(kin)=813.176       temperature=1014.149   |
 | Etotal =887.350    grad(E)=99.550     E(BOND)=299.625    E(ANGL)=410.311    |
 | E(IMPR)=117.524    E(VDW )=22.111     E(CDIH)=16.579     E(NOE )=21.199     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1686.960        E(kin)=835.583       temperature=1042.093   |
 | Etotal =851.377    grad(E)=93.706     E(BOND)=310.745    E(ANGL)=381.016    |
 | E(IMPR)=103.538    E(VDW )=23.223     E(CDIH)=17.372     E(NOE )=15.483     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1728.071        E(kin)=793.368       temperature=989.445    |
 | Etotal =934.703    grad(E)=100.723    E(BOND)=307.897    E(ANGL)=429.437    |
 | E(IMPR)=127.025    E(VDW )=21.673     E(CDIH)=19.612     E(NOE )=29.059     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1722.581        E(kin)=828.901       temperature=1033.759   |
 | Etotal =893.681    grad(E)=94.311     E(BOND)=286.086    E(ANGL)=395.231    |
 | E(IMPR)=133.010    E(VDW )=20.686     E(CDIH)=24.565     E(NOE )=34.104     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1702.711        E(kin)=792.559       temperature=988.435    |
 | Etotal =910.152    grad(E)=97.521     E(BOND)=305.788    E(ANGL)=423.945    |
 | E(IMPR)=108.879    E(VDW )=19.229     E(CDIH)=20.248     E(NOE )=32.062     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1694.003        E(kin)=812.375       temperature=1013.149   |
 | Etotal =881.628    grad(E)=99.965     E(BOND)=277.774    E(ANGL)=427.788    |
 | E(IMPR)=108.675    E(VDW )=17.980     E(CDIH)=19.594     E(NOE )=29.817     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1683.951        E(kin)=820.248       temperature=1022.968   |
 | Etotal =863.703    grad(E)=94.206     E(BOND)=288.068    E(ANGL)=407.456    |
 | E(IMPR)=111.630    E(VDW )=17.981     E(CDIH)=16.965     E(NOE )=21.603     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1705.245        E(kin)=769.002       temperature=959.057    |
 | Etotal =936.243    grad(E)=103.169    E(BOND)=310.649    E(ANGL)=438.403    |
 | E(IMPR)=122.423    E(VDW )=19.756     E(CDIH)=17.995     E(NOE )=27.018     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1677.381        E(kin)=798.312       temperature=995.611    |
 | Etotal =879.069    grad(E)=94.907     E(BOND)=305.812    E(ANGL)=397.232    |
 | E(IMPR)=118.744    E(VDW )=18.949     E(CDIH)=18.662     E(NOE )=19.669     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1688.759        E(kin)=769.977       temperature=960.273    |
 | Etotal =918.781    grad(E)=98.189     E(BOND)=291.472    E(ANGL)=449.093    |
 | E(IMPR)=121.417    E(VDW )=18.263     E(CDIH)=14.928     E(NOE )=23.607     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1710.725        E(kin)=786.382       temperature=980.732    |
 | Etotal =924.343    grad(E)=99.701     E(BOND)=294.820    E(ANGL)=451.341    |
 | E(IMPR)=124.640    E(VDW )=16.567     E(CDIH)=16.978     E(NOE )=19.998     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1708.269        E(kin)=822.767       temperature=1026.109   |
 | Etotal =885.502    grad(E)=97.950     E(BOND)=317.228    E(ANGL)=402.285    |
 | E(IMPR)=109.972    E(VDW )=16.732     E(CDIH)=15.031     E(NOE )=24.253     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1671.423        E(kin)=813.156       temperature=1014.123   |
 | Etotal =858.267    grad(E)=96.344     E(BOND)=334.156    E(ANGL)=352.490    |
 | E(IMPR)=113.027    E(VDW )=16.671     E(CDIH)=12.981     E(NOE )=28.941     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1674.784        E(kin)=796.387       temperature=993.209    |
 | Etotal =878.397    grad(E)=96.269     E(BOND)=299.751    E(ANGL)=416.777    |
 | E(IMPR)=113.629    E(VDW )=17.744     E(CDIH)=12.031     E(NOE )=18.464     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1679.361        E(kin)=790.959       temperature=986.441    |
 | Etotal =888.402    grad(E)=94.205     E(BOND)=310.433    E(ANGL)=418.826    |
 | E(IMPR)=105.552    E(VDW )=19.962     E(CDIH)=11.943     E(NOE )=21.686     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1687.924        E(kin)=751.708       temperature=937.488    |
 | Etotal =936.217    grad(E)=97.520     E(BOND)=315.457    E(ANGL)=442.177    |
 | E(IMPR)=119.138    E(VDW )=19.540     E(CDIH)=11.079     E(NOE )=28.826     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1702.067        E(kin)=752.656       temperature=938.671    |
 | Etotal =949.411    grad(E)=97.440     E(BOND)=309.173    E(ANGL)=459.539    |
 | E(IMPR)=123.721    E(VDW )=20.912     E(CDIH)=11.429     E(NOE )=24.637     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1718.201        E(kin)=826.126       temperature=1030.299   |
 | Etotal =892.075    grad(E)=99.320     E(BOND)=286.896    E(ANGL)=396.575    |
 | E(IMPR)=140.414    E(VDW )=21.747     E(CDIH)=21.108     E(NOE )=25.335     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1724.219        E(kin)=829.450       temperature=1034.444   |
 | Etotal =894.769    grad(E)=96.701     E(BOND)=303.032    E(ANGL)=401.885    |
 | E(IMPR)=129.816    E(VDW )=22.524     E(CDIH)=15.524     E(NOE )=21.988     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1702.751        E(kin)=802.039       temperature=1000.259   |
 | Etotal =900.712    grad(E)=95.674     E(BOND)=312.636    E(ANGL)=403.922    |
 | E(IMPR)=118.691    E(VDW )=24.376     E(CDIH)=24.167     E(NOE )=16.920     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1697.931        E(kin)=772.384       temperature=963.274    |
 | Etotal =925.547    grad(E)=99.824     E(BOND)=319.787    E(ANGL)=416.472    |
 | E(IMPR)=121.890    E(VDW )=24.635     E(CDIH)=18.398     E(NOE )=24.364     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1706.265        E(kin)=836.556       temperature=1043.306   |
 | Etotal =869.710    grad(E)=92.467     E(BOND)=298.157    E(ANGL)=412.770    |
 | E(IMPR)=94.183     E(VDW )=25.438     E(CDIH)=14.713     E(NOE )=24.449     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1723.618        E(kin)=767.903       temperature=957.686    |
 | Etotal =955.715    grad(E)=97.729     E(BOND)=305.221    E(ANGL)=408.984    |
 | E(IMPR)=146.986    E(VDW )=26.508     E(CDIH)=26.449     E(NOE )=41.569     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1724.641        E(kin)=808.568       temperature=1008.401   |
 | Etotal =916.074    grad(E)=99.215     E(BOND)=316.848    E(ANGL)=417.660    |
 | E(IMPR)=108.412    E(VDW )=24.769     E(CDIH)=22.373     E(NOE )=26.013     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1711.873        E(kin)=798.896       temperature=996.339    |
 | Etotal =912.977    grad(E)=96.214     E(BOND)=338.212    E(ANGL)=373.321    |
 | E(IMPR)=130.808    E(VDW )=24.107     E(CDIH)=24.406     E(NOE )=22.124     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1713.942        E(kin)=778.432       temperature=970.817    |
 | Etotal =935.511    grad(E)=96.026     E(BOND)=301.647    E(ANGL)=453.982    |
 | E(IMPR)=107.522    E(VDW )=23.393     E(CDIH)=32.697     E(NOE )=16.270     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1707.910        E(kin)=789.580       temperature=984.720    |
 | Etotal =918.330    grad(E)=97.174     E(BOND)=331.631    E(ANGL)=413.060    |
 | E(IMPR)=106.720    E(VDW )=20.535     E(CDIH)=27.867     E(NOE )=18.517     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1685.014        E(kin)=759.635       temperature=947.374    |
 | Etotal =925.379    grad(E)=100.345    E(BOND)=305.601    E(ANGL)=462.163    |
 | E(IMPR)=111.818    E(VDW )=18.551     E(CDIH)=14.820     E(NOE )=12.427     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1672.812        E(kin)=796.207       temperature=992.985    |
 | Etotal =876.605    grad(E)=94.219     E(BOND)=277.742    E(ANGL)=435.086    |
 | E(IMPR)=112.971    E(VDW )=19.257     E(CDIH)=14.806     E(NOE )=16.743     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1686.464        E(kin)=788.284       temperature=983.105    |
 | Etotal =898.180    grad(E)=95.949     E(BOND)=294.113    E(ANGL)=441.013    |
 | E(IMPR)=102.767    E(VDW )=18.842     E(CDIH)=13.815     E(NOE )=27.630     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1688.941        E(kin)=769.061       temperature=959.130    |
 | Etotal =919.881    grad(E)=99.716     E(BOND)=351.600    E(ANGL)=398.966    |
 | E(IMPR)=108.950    E(VDW )=20.204     E(CDIH)=17.118     E(NOE )=23.043     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1677.087        E(kin)=793.634       temperature=989.777    |
 | Etotal =883.453    grad(E)=94.206     E(BOND)=291.805    E(ANGL)=440.367    |
 | E(IMPR)=95.534     E(VDW )=22.551     E(CDIH)=25.836     E(NOE )=7.360      |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1685.721        E(kin)=821.258       temperature=1024.227   |
 | Etotal =864.464    grad(E)=96.137     E(BOND)=279.460    E(ANGL)=426.274    |
 | E(IMPR)=91.373     E(VDW )=23.490     E(CDIH)=24.515     E(NOE )=19.351     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1693.145        E(kin)=756.876       temperature=943.934    |
 | Etotal =936.269    grad(E)=94.926     E(BOND)=325.870    E(ANGL)=431.489    |
 | E(IMPR)=119.906    E(VDW )=23.589     E(CDIH)=23.023     E(NOE )=12.392     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1678.756        E(kin)=838.191       temperature=1045.346   |
 | Etotal =840.565    grad(E)=91.952     E(BOND)=319.705    E(ANGL)=374.354    |
 | E(IMPR)=86.341     E(VDW )=24.679     E(CDIH)=23.597     E(NOE )=11.888     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1701.080        E(kin)=801.912       temperature=1000.100   |
 | Etotal =899.168    grad(E)=98.425     E(BOND)=327.452    E(ANGL)=401.084    |
 | E(IMPR)=105.074    E(VDW )=25.239     E(CDIH)=17.283     E(NOE )=23.037     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1695.811        E(kin)=809.978       temperature=1010.160   |
 | Etotal =885.833    grad(E)=96.050     E(BOND)=303.103    E(ANGL)=406.527    |
 | E(IMPR)=116.035    E(VDW )=25.321     E(CDIH)=14.465     E(NOE )=20.383     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1688.792        E(kin)=806.465       temperature=1005.779   |
 | Etotal =882.327    grad(E)=92.811     E(BOND)=297.367    E(ANGL)=422.435    |
 | E(IMPR)=108.408    E(VDW )=25.316     E(CDIH)=14.775     E(NOE )=14.025     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1704.982        E(kin)=794.033       temperature=990.274    |
 | Etotal =910.949    grad(E)=98.401     E(BOND)=361.052    E(ANGL)=390.797    |
 | E(IMPR)=99.151     E(VDW )=23.915     E(CDIH)=15.801     E(NOE )=20.233     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1701.961        E(kin)=840.752       temperature=1048.540   |
 | Etotal =861.208    grad(E)=96.181     E(BOND)=249.437    E(ANGL)=436.475    |
 | E(IMPR)=125.824    E(VDW )=24.460     E(CDIH)=14.363     E(NOE )=10.649     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1707.439        E(kin)=821.054       temperature=1023.973   |
 | Etotal =886.385    grad(E)=100.188    E(BOND)=334.034    E(ANGL)=402.025    |
 | E(IMPR)=101.153    E(VDW )=22.713     E(CDIH)=16.311     E(NOE )=10.148     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1683.203        E(kin)=800.230       temperature=998.003    |
 | Etotal =882.973    grad(E)=100.322    E(BOND)=290.048    E(ANGL)=408.017    |
 | E(IMPR)=126.551    E(VDW )=22.046     E(CDIH)=16.467     E(NOE )=19.843     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1682.995        E(kin)=845.057       temperature=1053.908   |
 | Etotal =837.938    grad(E)=92.517     E(BOND)=272.906    E(ANGL)=396.988    |
 | E(IMPR)=109.015    E(VDW )=20.720     E(CDIH)=18.840     E(NOE )=19.469     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1710.963        E(kin)=815.884       temperature=1017.525   |
 | Etotal =895.079    grad(E)=100.012    E(BOND)=307.005    E(ANGL)=394.693    |
 | E(IMPR)=129.692    E(VDW )=21.746     E(CDIH)=24.964     E(NOE )=16.979     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1692.179        E(kin)=824.570       temperature=1028.358   |
 | Etotal =867.609    grad(E)=94.118     E(BOND)=294.641    E(ANGL)=425.085    |
 | E(IMPR)=98.540     E(VDW )=19.699     E(CDIH)=15.799     E(NOE )=13.846     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1684.099        E(kin)=783.805       temperature=977.518    |
 | Etotal =900.294    grad(E)=96.534     E(BOND)=311.575    E(ANGL)=413.543    |
 | E(IMPR)=120.471    E(VDW )=18.530     E(CDIH)=14.569     E(NOE )=21.608     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1719.191        E(kin)=781.269       temperature=974.355    |
 | Etotal =937.922    grad(E)=103.352    E(BOND)=307.197    E(ANGL)=460.196    |
 | E(IMPR)=119.710    E(VDW )=17.804     E(CDIH)=14.162     E(NOE )=18.855     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1726.960        E(kin)=792.221       temperature=988.014    |
 | Etotal =934.740    grad(E)=104.276    E(BOND)=322.826    E(ANGL)=422.664    |
 | E(IMPR)=118.731    E(VDW )=18.744     E(CDIH)=19.087     E(NOE )=32.686     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1708.705        E(kin)=767.783       temperature=957.536    |
 | Etotal =940.922    grad(E)=102.348    E(BOND)=291.342    E(ANGL)=468.064    |
 | E(IMPR)=116.001    E(VDW )=18.601     E(CDIH)=19.624     E(NOE )=27.290     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1706.739        E(kin)=826.806       temperature=1031.147   |
 | Etotal =879.933    grad(E)=101.767    E(BOND)=311.677    E(ANGL)=394.724    |
 | E(IMPR)=112.091    E(VDW )=20.991     E(CDIH)=19.402     E(NOE )=21.049     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1717.688        E(kin)=785.404       temperature=979.513    |
 | Etotal =932.284    grad(E)=101.551    E(BOND)=308.833    E(ANGL)=438.422    |
 | E(IMPR)=123.085    E(VDW )=20.744     E(CDIH)=15.774     E(NOE )=25.425     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1709.063        E(kin)=842.695       temperature=1050.962   |
 | Etotal =866.369    grad(E)=98.781     E(BOND)=246.455    E(ANGL)=446.255    |
 | E(IMPR)=117.158    E(VDW )=21.686     E(CDIH)=15.954     E(NOE )=18.860     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1717.755        E(kin)=801.493       temperature=999.577    |
 | Etotal =916.263    grad(E)=102.592    E(BOND)=252.060    E(ANGL)=436.474    |
 | E(IMPR)=157.743    E(VDW )=19.971     E(CDIH)=16.753     E(NOE )=33.262     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1713.242        E(kin)=815.576       temperature=1017.142   |
 | Etotal =897.666    grad(E)=103.595    E(BOND)=263.522    E(ANGL)=455.394    |
 | E(IMPR)=125.444    E(VDW )=20.272     E(CDIH)=17.389     E(NOE )=15.645     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1710.525        E(kin)=741.172       temperature=924.349    |
 | Etotal =969.352    grad(E)=104.501    E(BOND)=347.837    E(ANGL)=433.632    |
 | E(IMPR)=130.864    E(VDW )=18.864     E(CDIH)=13.742     E(NOE )=24.415     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1709.182        E(kin)=818.355       temperature=1020.608   |
 | Etotal =890.826    grad(E)=102.796    E(BOND)=305.591    E(ANGL)=423.321    |
 | E(IMPR)=106.214    E(VDW )=18.598     E(CDIH)=18.605     E(NOE )=18.497     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1713.453        E(kin)=795.959       temperature=992.676    |
 | Etotal =917.494    grad(E)=102.723    E(BOND)=293.863    E(ANGL)=469.116    |
 | E(IMPR)=97.782     E(VDW )=16.568     E(CDIH)=25.553     E(NOE )=14.612     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1724.647        E(kin)=803.142       temperature=1001.634   |
 | Etotal =921.505    grad(E)=99.454     E(BOND)=296.637    E(ANGL)=440.048    |
 | E(IMPR)=115.694    E(VDW )=16.673     E(CDIH)=32.529     E(NOE )=19.923     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1738.418        E(kin)=797.335       temperature=994.392    |
 | Etotal =941.083    grad(E)=104.537    E(BOND)=342.690    E(ANGL)=397.405    |
 | E(IMPR)=123.785    E(VDW )=17.762     E(CDIH)=41.174     E(NOE )=18.268     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1735.249        E(kin)=823.992       temperature=1027.637   |
 | Etotal =911.257    grad(E)=97.651     E(BOND)=294.682    E(ANGL)=408.220    |
 | E(IMPR)=133.281    E(VDW )=17.172     E(CDIH)=35.491     E(NOE )=22.411     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1745.937        E(kin)=777.443       temperature=969.583    |
 | Etotal =968.494    grad(E)=103.090    E(BOND)=307.217    E(ANGL)=490.133    |
 | E(IMPR)=106.899    E(VDW )=17.791     E(CDIH)=23.948     E(NOE )=22.507     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1739.639        E(kin)=754.213       temperature=940.613    |
 | Etotal =985.426    grad(E)=104.604    E(BOND)=272.137    E(ANGL)=499.830    |
 | E(IMPR)=147.640    E(VDW )=19.028     E(CDIH)=24.235     E(NOE )=22.556     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1727.359        E(kin)=839.019       temperature=1046.378   |
 | Etotal =888.340    grad(E)=100.058    E(BOND)=269.678    E(ANGL)=442.514    |
 | E(IMPR)=111.780    E(VDW )=20.378     E(CDIH)=25.897     E(NOE )=18.092     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1746.915        E(kin)=783.732       temperature=977.427    |
 | Etotal =963.183    grad(E)=108.946    E(BOND)=307.975    E(ANGL)=479.849    |
 | E(IMPR)=114.003    E(VDW )=22.115     E(CDIH)=26.583     E(NOE )=12.659     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1722.515        E(kin)=827.026       temperature=1031.421   |
 | Etotal =895.489    grad(E)=98.145     E(BOND)=318.767    E(ANGL)=408.559    |
 | E(IMPR)=103.310    E(VDW )=23.553     E(CDIH)=19.294     E(NOE )=22.006     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1739.706        E(kin)=758.150       temperature=945.523    |
 | Etotal =981.555    grad(E)=108.263    E(BOND)=350.184    E(ANGL)=437.708    |
 | E(IMPR)=128.769    E(VDW )=21.269     E(CDIH)=19.612     E(NOE )=24.013     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1725.312        E(kin)=829.859       temperature=1034.954   |
 | Etotal =895.453    grad(E)=103.123    E(BOND)=315.842    E(ANGL)=391.491    |
 | E(IMPR)=125.805    E(VDW )=20.679     E(CDIH)=23.802     E(NOE )=17.834     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1717.907        E(kin)=802.224       temperature=1000.489   |
 | Etotal =915.683    grad(E)=100.432    E(BOND)=316.683    E(ANGL)=427.628    |
 | E(IMPR)=110.688    E(VDW )=19.040     E(CDIH)=20.426     E(NOE )=21.218     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1723.893        E(kin)=783.990       temperature=977.749    |
 | Etotal =939.902    grad(E)=103.070    E(BOND)=318.365    E(ANGL)=436.500    |
 | E(IMPR)=121.379    E(VDW )=17.995     E(CDIH)=25.445     E(NOE )=20.219     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1734.844        E(kin)=776.215       temperature=968.052    |
 | Etotal =958.630    grad(E)=106.441    E(BOND)=287.898    E(ANGL)=469.002    |
 | E(IMPR)=140.839    E(VDW )=19.059     E(CDIH)=21.769     E(NOE )=20.064     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1728.792        E(kin)=849.136       temperature=1058.996   |
 | Etotal =879.655    grad(E)=104.137    E(BOND)=287.842    E(ANGL)=396.136    |
 | E(IMPR)=136.999    E(VDW )=19.470     E(CDIH)=19.263     E(NOE )=19.945     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1727.442        E(kin)=808.593       temperature=1008.433   |
 | Etotal =918.849    grad(E)=103.793    E(BOND)=283.800    E(ANGL)=430.395    |
 | E(IMPR)=134.844    E(VDW )=20.569     E(CDIH)=18.739     E(NOE )=30.502     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1724.724        E(kin)=781.282       temperature=974.371    |
 | Etotal =943.442    grad(E)=105.883    E(BOND)=300.632    E(ANGL)=458.587    |
 | E(IMPR)=125.886    E(VDW )=21.464     E(CDIH)=18.562     E(NOE )=18.310     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1731.578        E(kin)=854.262       temperature=1065.388   |
 | Etotal =877.316    grad(E)=105.547    E(BOND)=283.360    E(ANGL)=427.060    |
 | E(IMPR)=109.112    E(VDW )=21.483     E(CDIH)=20.344     E(NOE )=15.958     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1749.903        E(kin)=808.520       temperature=1008.341   |
 | Etotal =941.383    grad(E)=106.286    E(BOND)=317.111    E(ANGL)=425.597    |
 | E(IMPR)=137.233    E(VDW )=21.115     E(CDIH)=22.650     E(NOE )=17.677     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1714.098        E(kin)=820.099       temperature=1022.782   |
 | Etotal =894.000    grad(E)=105.884    E(BOND)=302.273    E(ANGL)=418.431    |
 | E(IMPR)=112.064    E(VDW )=21.616     E(CDIH)=14.432     E(NOE )=25.184     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1723.052        E(kin)=789.230       temperature=984.284    |
 | Etotal =933.822    grad(E)=109.513    E(BOND)=344.872    E(ANGL)=420.030    |
 | E(IMPR)=110.043    E(VDW )=22.280     E(CDIH)=13.640     E(NOE )=22.957     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1716.442        E(kin)=815.011       temperature=1016.437   |
 | Etotal =901.430    grad(E)=109.506    E(BOND)=291.526    E(ANGL)=443.703    |
 | E(IMPR)=115.715    E(VDW )=21.385     E(CDIH)=15.216     E(NOE )=13.886     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1723.338        E(kin)=788.661       temperature=983.575    |
 | Etotal =934.677    grad(E)=106.935    E(BOND)=320.433    E(ANGL)=441.893    |
 | E(IMPR)=113.958    E(VDW )=20.785     E(CDIH)=15.906     E(NOE )=21.702     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1736.780        E(kin)=791.340       temperature=986.915    |
 | Etotal =945.440    grad(E)=107.947    E(BOND)=303.797    E(ANGL)=468.553    |
 | E(IMPR)=114.100    E(VDW )=19.432     E(CDIH)=15.514     E(NOE )=24.044     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1734.353        E(kin)=761.608       temperature=949.836    |
 | Etotal =972.744    grad(E)=108.695    E(BOND)=311.807    E(ANGL)=470.079    |
 | E(IMPR)=147.806    E(VDW )=19.167     E(CDIH)=11.366     E(NOE )=12.519     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1718.685        E(kin)=838.320       temperature=1045.506   |
 | Etotal =880.365    grad(E)=105.764    E(BOND)=258.312    E(ANGL)=437.003    |
 | E(IMPR)=128.767    E(VDW )=18.343     E(CDIH)=16.454     E(NOE )=21.485     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1732.746        E(kin)=801.580       temperature=999.686    |
 | Etotal =931.165    grad(E)=110.222    E(BOND)=312.366    E(ANGL)=413.892    |
 | E(IMPR)=152.732    E(VDW )=17.351     E(CDIH)=18.466     E(NOE )=16.358     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1719.338        E(kin)=803.322       temperature=1001.859   |
 | Etotal =916.015    grad(E)=107.194    E(BOND)=301.776    E(ANGL)=420.574    |
 | E(IMPR)=144.033    E(VDW )=18.217     E(CDIH)=21.866     E(NOE )=9.549      |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1707.549        E(kin)=809.299       temperature=1009.312   |
 | Etotal =898.250    grad(E)=103.711    E(BOND)=276.274    E(ANGL)=424.483    |
 | E(IMPR)=142.922    E(VDW )=18.775     E(CDIH)=19.983     E(NOE )=15.814     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1741.514        E(kin)=760.346       temperature=948.261    |
 | Etotal =981.168    grad(E)=112.134    E(BOND)=282.962    E(ANGL)=485.980    |
 | E(IMPR)=155.984    E(VDW )=18.920     E(CDIH)=23.565     E(NOE )=13.756     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1737.161        E(kin)=829.930       temperature=1035.043   |
 | Etotal =907.230    grad(E)=109.683    E(BOND)=289.277    E(ANGL)=423.589    |
 | E(IMPR)=145.796    E(VDW )=18.720     E(CDIH)=18.629     E(NOE )=11.219     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1728.039        E(kin)=807.111       temperature=1006.584   |
 | Etotal =920.928    grad(E)=108.492    E(BOND)=303.348    E(ANGL)=428.820    |
 | E(IMPR)=138.404    E(VDW )=18.323     E(CDIH)=19.260     E(NOE )=12.774     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1713.122        E(kin)=823.110       temperature=1026.538   |
 | Etotal =890.012    grad(E)=101.648    E(BOND)=302.994    E(ANGL)=410.647    |
 | E(IMPR)=122.317    E(VDW )=17.244     E(CDIH)=21.401     E(NOE )=15.409     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1710.893        E(kin)=773.784       temperature=965.021    |
 | Etotal =937.109    grad(E)=108.657    E(BOND)=330.112    E(ANGL)=424.853    |
 | E(IMPR)=130.629    E(VDW )=16.626     E(CDIH)=18.633     E(NOE )=16.257     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1721.681        E(kin)=798.199       temperature=995.470    |
 | Etotal =923.482    grad(E)=106.907    E(BOND)=300.448    E(ANGL)=422.659    |
 | E(IMPR)=144.112    E(VDW )=16.711     E(CDIH)=18.793     E(NOE )=20.758     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1723.184        E(kin)=786.433       temperature=980.796    |
 | Etotal =936.751    grad(E)=109.918    E(BOND)=279.610    E(ANGL)=461.527    |
 | E(IMPR)=149.575    E(VDW )=18.539     E(CDIH)=14.121     E(NOE )=13.378     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1726.040        E(kin)=805.283       temperature=1004.305   |
 | Etotal =920.757    grad(E)=106.870    E(BOND)=256.664    E(ANGL)=470.257    |
 | E(IMPR)=136.347    E(VDW )=18.488     E(CDIH)=15.637     E(NOE )=23.363     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1725.181        E(kin)=798.790       temperature=996.207    |
 | Etotal =926.391    grad(E)=108.438    E(BOND)=298.825    E(ANGL)=429.860    |
 | E(IMPR)=138.104    E(VDW )=19.104     E(CDIH)=12.942     E(NOE )=27.555     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1718.821        E(kin)=802.266       temperature=1000.541   |
 | Etotal =916.556    grad(E)=107.151    E(BOND)=250.566    E(ANGL)=462.849    |
 | E(IMPR)=151.910    E(VDW )=20.110     E(CDIH)=13.041     E(NOE )=18.079     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1725.427        E(kin)=806.260       temperature=1005.523   |
 | Etotal =919.167    grad(E)=106.497    E(BOND)=307.016    E(ANGL)=411.930    |
 | E(IMPR)=140.379    E(VDW )=20.266     E(CDIH)=16.142     E(NOE )=23.434     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1733.190        E(kin)=789.112       temperature=984.137    |
 | Etotal =944.078    grad(E)=106.952    E(BOND)=301.321    E(ANGL)=455.143    |
 | E(IMPR)=126.504    E(VDW )=20.114     E(CDIH)=13.013     E(NOE )=27.982     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1752.014        E(kin)=805.668       temperature=1004.785   |
 | Etotal =946.346    grad(E)=108.917    E(BOND)=333.808    E(ANGL)=411.969    |
 | E(IMPR)=140.935    E(VDW )=18.450     E(CDIH)=22.417     E(NOE )=18.768     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1732.458        E(kin)=828.008       temperature=1032.646   |
 | Etotal =904.450    grad(E)=99.110     E(BOND)=317.940    E(ANGL)=409.465    |
 | E(IMPR)=113.651    E(VDW )=17.948     E(CDIH)=25.735     E(NOE )=19.711     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1725.395        E(kin)=732.472       temperature=913.498    |
 | Etotal =992.924    grad(E)=109.816    E(BOND)=324.630    E(ANGL)=478.588    |
 | E(IMPR)=134.981    E(VDW )=16.672     E(CDIH)=12.874     E(NOE )=25.179     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2252.497        E(kin)=822.573       temperature=1025.867   |
 | Etotal =1429.924   grad(E)=119.281    E(BOND)=298.176    E(ANGL)=396.911    |
 | E(IMPR)=151.026    E(VDW )=10.322     E(CDIH)=549.101    E(NOE )=24.388     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1610.952        E(kin)=746.557       temperature=931.064    |
 | Etotal =864.396    grad(E)=97.215     E(BOND)=224.187    E(ANGL)=428.195    |
 | E(IMPR)=106.744    E(VDW )=10.890     E(CDIH)=46.841     E(NOE )=47.539     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.980067     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1614.497        E(kin)=746.557       temperature=931.064    |
 | Etotal =867.941    grad(E)=97.215     E(BOND)=224.187    E(ANGL)=428.195    |
 | E(IMPR)=106.744    E(VDW )=14.435     E(CDIH)=46.841     E(NOE )=47.539     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1547.707        E(kin)=714.274       temperature=890.804    |
 | Etotal =833.433    grad(E)=89.519     E(BOND)=259.518    E(ANGL)=360.381    |
 | E(IMPR)=102.589    E(VDW )=14.873     E(CDIH)=41.295     E(NOE )=54.776     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989782     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1552.719        E(kin)=714.274       temperature=890.804    |
 | Etotal =838.444    grad(E)=89.522     E(BOND)=259.518    E(ANGL)=360.381    |
 | E(IMPR)=102.589    E(VDW )=19.885     E(CDIH)=41.295     E(NOE )=54.776     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1462.078        E(kin)=672.240       temperature=838.381    |
 | Etotal =789.837    grad(E)=92.167     E(BOND)=221.287    E(ANGL)=384.179    |
 | E(IMPR)=84.911     E(VDW )=12.551     E(CDIH)=28.673     E(NOE )=58.236     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986331     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1465.944        E(kin)=672.240       temperature=838.381    |
 | Etotal =793.704    grad(E)=92.171     E(BOND)=221.287    E(ANGL)=384.179    |
 | E(IMPR)=84.911     E(VDW )=16.418     E(CDIH)=28.673     E(NOE )=58.236     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1412.632        E(kin)=635.282       temperature=792.289    |
 | Etotal =777.350    grad(E)=88.630     E(BOND)=225.579    E(ANGL)=368.348    |
 | E(IMPR)=89.012     E(VDW )=22.938     E(CDIH)=19.323     E(NOE )=52.151     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990361     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1420.125        E(kin)=635.282       temperature=792.289    |
 | Etotal =784.842    grad(E)=88.631     E(BOND)=225.579    E(ANGL)=368.348    |
 | E(IMPR)=89.012     E(VDW )=30.431     E(CDIH)=19.323     E(NOE )=52.151     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1334.504        E(kin)=621.852       temperature=775.540    |
 | Etotal =712.651    grad(E)=86.266     E(BOND)=225.402    E(ANGL)=321.655    |
 | E(IMPR)=69.398     E(VDW )=42.665     E(CDIH)=14.476     E(NOE )=39.056     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03405     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1349.670        E(kin)=621.852       temperature=775.540    |
 | Etotal =727.818    grad(E)=86.275     E(BOND)=225.402    E(ANGL)=321.655    |
 | E(IMPR)=69.398     E(VDW )=57.831     E(CDIH)=14.476     E(NOE )=39.056     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1225.819        E(kin)=576.649       temperature=719.164    |
 | Etotal =649.170    grad(E)=81.925     E(BOND)=191.413    E(ANGL)=283.277    |
 | E(IMPR)=69.967     E(VDW )=28.707     E(CDIH)=35.898     E(NOE )=39.907     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02738     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1234.970        E(kin)=576.649       temperature=719.164    |
 | Etotal =658.321    grad(E)=81.930     E(BOND)=191.413    E(ANGL)=283.277    |
 | E(IMPR)=69.967     E(VDW )=37.858     E(CDIH)=35.898     E(NOE )=39.907     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1176.655        E(kin)=504.016       temperature=628.581    |
 | Etotal =672.639    grad(E)=80.524     E(BOND)=195.013    E(ANGL)=297.916    |
 | E(IMPR)=73.786     E(VDW )=27.576     E(CDIH)=30.662     E(NOE )=47.687     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967048     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1184.587        E(kin)=504.016       temperature=628.581    |
 | Etotal =680.571    grad(E)=80.525     E(BOND)=195.013    E(ANGL)=297.916    |
 | E(IMPR)=73.786     E(VDW )=35.507     E(CDIH)=30.662     E(NOE )=47.687     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1084.695        E(kin)=499.663       temperature=623.152    |
 | Etotal =585.032    grad(E)=76.790     E(BOND)=162.519    E(ANGL)=240.918    |
 | E(IMPR)=69.460     E(VDW )=25.825     E(CDIH)=24.243     E(NOE )=62.067     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03859     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1091.455        E(kin)=499.663       temperature=623.152    |
 | Etotal =591.793    grad(E)=76.795     E(BOND)=162.519    E(ANGL)=240.918    |
 | E(IMPR)=69.460     E(VDW )=32.585     E(CDIH)=24.243     E(NOE )=62.067     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1012.822        E(kin)=455.437       temperature=567.996    |
 | Etotal =557.385    grad(E)=76.345     E(BOND)=165.042    E(ANGL)=238.598    |
 | E(IMPR)=55.607     E(VDW )=29.085     E(CDIH)=35.739     E(NOE )=33.314     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03272     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1020.265        E(kin)=455.437       temperature=567.996    |
 | Etotal =564.828    grad(E)=76.335     E(BOND)=165.042    E(ANGL)=238.598    |
 | E(IMPR)=55.607     E(VDW )=36.528     E(CDIH)=35.739     E(NOE )=33.314     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=943.323         E(kin)=406.471       temperature=506.929    |
 | Etotal =536.852    grad(E)=72.342     E(BOND)=142.124    E(ANGL)=226.755    |
 | E(IMPR)=56.022     E(VDW )=44.048     E(CDIH)=16.090     E(NOE )=51.812     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01386     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=954.628         E(kin)=406.471       temperature=506.929    |
 | Etotal =548.156    grad(E)=72.357     E(BOND)=142.124    E(ANGL)=226.755    |
 | E(IMPR)=56.022     E(VDW )=55.352     E(CDIH)=16.090     E(NOE )=51.812     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=852.316         E(kin)=366.768       temperature=457.413    |
 | Etotal =485.548    grad(E)=67.245     E(BOND)=124.511    E(ANGL)=197.889    |
 | E(IMPR)=51.692     E(VDW )=29.629     E(CDIH)=10.217     E(NOE )=71.610     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01647     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=858.774         E(kin)=366.768       temperature=457.413    |
 | Etotal =492.006    grad(E)=67.254     E(BOND)=124.511    E(ANGL)=197.889    |
 | E(IMPR)=51.692     E(VDW )=36.087     E(CDIH)=10.217     E(NOE )=71.610     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=761.652         E(kin)=325.338       temperature=405.744    |
 | Etotal =436.314    grad(E)=61.407     E(BOND)=109.679    E(ANGL)=175.893    |
 | E(IMPR)=58.877     E(VDW )=22.204     E(CDIH)=16.732     E(NOE )=52.929     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01436     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=764.523         E(kin)=325.338       temperature=405.744    |
 | Etotal =439.185    grad(E)=61.399     E(BOND)=109.679    E(ANGL)=175.893    |
 | E(IMPR)=58.877     E(VDW )=25.076     E(CDIH)=16.732     E(NOE )=52.929     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=680.830         E(kin)=291.029       temperature=362.956    |
 | Etotal =389.801    grad(E)=57.716     E(BOND)=90.158     E(ANGL)=168.322    |
 | E(IMPR)=44.348     E(VDW )=19.451     E(CDIH)=6.952      E(NOE )=60.569     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03702     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=682.602         E(kin)=291.029       temperature=362.956    |
 | Etotal =391.573    grad(E)=57.732     E(BOND)=90.158     E(ANGL)=168.322    |
 | E(IMPR)=44.348     E(VDW )=21.223     E(CDIH)=6.952      E(NOE )=60.569     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=601.666         E(kin)=230.693       temperature=287.708    |
 | Etotal =370.973    grad(E)=57.935     E(BOND)=97.862     E(ANGL)=148.956    |
 | E(IMPR)=30.609     E(VDW )=15.671     E(CDIH)=15.039     E(NOE )=62.836     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.959027     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=602.178         E(kin)=230.693       temperature=287.708    |
 | Etotal =371.485    grad(E)=57.953     E(BOND)=97.862     E(ANGL)=148.956    |
 | E(IMPR)=30.609     E(VDW )=16.183     E(CDIH)=15.039     E(NOE )=62.836     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=515.922         E(kin)=194.565       temperature=242.650    |
 | Etotal =321.357    grad(E)=53.540     E(BOND)=85.726     E(ANGL)=122.018    |
 | E(IMPR)=25.944     E(VDW )=14.048     E(CDIH)=15.126     E(NOE )=58.495     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.970602     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=516.826         E(kin)=194.565       temperature=242.650    |
 | Etotal =322.261    grad(E)=53.541     E(BOND)=85.726     E(ANGL)=122.018    |
 | E(IMPR)=25.944     E(VDW )=14.952     E(CDIH)=15.126     E(NOE )=58.495     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=431.045         E(kin)=161.370       temperature=201.252    |
 | Etotal =269.675    grad(E)=47.729     E(BOND)=71.599     E(ANGL)=86.654     |
 | E(IMPR)=31.610     E(VDW )=11.213     E(CDIH)=11.841     E(NOE )=56.758     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00626     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=431.231         E(kin)=161.370       temperature=201.252    |
 | Etotal =269.861    grad(E)=47.740     E(BOND)=71.599     E(ANGL)=86.654     |
 | E(IMPR)=31.610     E(VDW )=11.398     E(CDIH)=11.841     E(NOE )=56.758     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=347.520         E(kin)=124.583       temperature=155.373    |
 | Etotal =222.937    grad(E)=40.932     E(BOND)=49.486     E(ANGL)=77.438     |
 | E(IMPR)=17.509     E(VDW )=5.409      E(CDIH)=15.076     E(NOE )=58.019     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03582     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=346.889         E(kin)=124.583       temperature=155.373    |
 | Etotal =222.306    grad(E)=40.943     E(BOND)=49.486     E(ANGL)=77.438     |
 | E(IMPR)=17.509     E(VDW )=4.778      E(CDIH)=15.076     E(NOE )=58.019     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=264.802         E(kin)=74.933        temperature=93.452     |
 | Etotal =189.870    grad(E)=34.786     E(BOND)=34.733     E(ANGL)=60.899     |
 | E(IMPR)=16.325     E(VDW )=5.826      E(CDIH)=10.313     E(NOE )=61.773     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.934518     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =129.702    grad(E)=3.398      E(BOND)=4.043      E(ANGL)=20.340     |
 | E(IMPR)=4.427      E(VDW )=30.352     E(CDIH)=10.463     E(NOE )=60.076     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.649    grad(E)=3.070      E(BOND)=4.111      E(ANGL)=20.589     |
 | E(IMPR)=3.873      E(VDW )=25.175     E(CDIH)=10.409     E(NOE )=59.492     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.929    grad(E)=1.511      E(BOND)=4.414      E(ANGL)=20.440     |
 | E(IMPR)=3.734      E(VDW )=22.723     E(CDIH)=10.436     E(NOE )=59.182     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.757    grad(E)=1.248      E(BOND)=4.482      E(ANGL)=20.068     |
 | E(IMPR)=3.823      E(VDW )=20.833     E(CDIH)=10.694     E(NOE )=58.859     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.437    grad(E)=1.247      E(BOND)=4.044      E(ANGL)=19.722     |
 | E(IMPR)=3.817      E(VDW )=19.771     E(CDIH)=10.771     E(NOE )=59.312     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.986    grad(E)=1.219      E(BOND)=3.970      E(ANGL)=19.536     |
 | E(IMPR)=3.886      E(VDW )=18.520     E(CDIH)=10.355     E(NOE )=59.719     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.847    grad(E)=1.158      E(BOND)=3.677      E(ANGL)=19.644     |
 | E(IMPR)=3.935      E(VDW )=17.602     E(CDIH)=10.441     E(NOE )=59.549     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.793    grad(E)=1.347      E(BOND)=3.629      E(ANGL)=19.593     |
 | E(IMPR)=3.879      E(VDW )=16.931     E(CDIH)=10.847     E(NOE )=58.914     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.098    grad(E)=0.776      E(BOND)=3.838      E(ANGL)=19.129     |
 | E(IMPR)=3.844      E(VDW )=17.029     E(CDIH)=10.705     E(NOE )=58.554     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.662    grad(E)=0.868      E(BOND)=3.700      E(ANGL)=18.690     |
 | E(IMPR)=3.709      E(VDW )=16.926     E(CDIH)=10.426     E(NOE )=59.211     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.400    grad(E)=0.543      E(BOND)=3.528      E(ANGL)=18.424     |
 | E(IMPR)=3.686      E(VDW )=17.129     E(CDIH)=10.684     E(NOE )=58.948     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.081    grad(E)=0.644      E(BOND)=3.638      E(ANGL)=18.491     |
 | E(IMPR)=3.586      E(VDW )=17.343     E(CDIH)=10.842     E(NOE )=58.182     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.834    grad(E)=0.612      E(BOND)=3.609      E(ANGL)=18.493     |
 | E(IMPR)=3.493      E(VDW )=17.254     E(CDIH)=10.704     E(NOE )=58.282     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.548    grad(E)=0.711      E(BOND)=3.695      E(ANGL)=18.445     |
 | E(IMPR)=3.384      E(VDW )=17.004     E(CDIH)=10.531     E(NOE )=58.489     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.277    grad(E)=0.550      E(BOND)=3.813      E(ANGL)=18.291     |
 | E(IMPR)=3.330      E(VDW )=17.186     E(CDIH)=10.762     E(NOE )=57.896     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.050    grad(E)=0.567      E(BOND)=3.620      E(ANGL)=18.149     |
 | E(IMPR)=3.379      E(VDW )=17.403     E(CDIH)=11.161     E(NOE )=57.338     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.905    grad(E)=0.401      E(BOND)=3.666      E(ANGL)=18.084     |
 | E(IMPR)=3.307      E(VDW )=17.345     E(CDIH)=11.180     E(NOE )=57.323     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.800    grad(E)=0.279      E(BOND)=3.635      E(ANGL)=18.135     |
 | E(IMPR)=3.305      E(VDW )=17.284     E(CDIH)=10.976     E(NOE )=57.464     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.690    grad(E)=0.442      E(BOND)=3.751      E(ANGL)=18.445     |
 | E(IMPR)=3.297      E(VDW )=17.069     E(CDIH)=10.851     E(NOE )=57.278     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.516    grad(E)=0.420      E(BOND)=3.694      E(ANGL)=18.452     |
 | E(IMPR)=3.331      E(VDW )=16.889     E(CDIH)=10.728     E(NOE )=57.422     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.370    grad(E)=0.425      E(BOND)=3.561      E(ANGL)=18.462     |
 | E(IMPR)=3.234      E(VDW )=16.702     E(CDIH)=10.872     E(NOE )=57.539     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.234    grad(E)=0.418      E(BOND)=3.520      E(ANGL)=18.180     |
 | E(IMPR)=3.250      E(VDW )=16.739     E(CDIH)=11.015     E(NOE )=57.529     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.073    grad(E)=0.406      E(BOND)=3.548      E(ANGL)=18.227     |
 | E(IMPR)=3.224      E(VDW )=16.677     E(CDIH)=10.991     E(NOE )=57.407     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.926    grad(E)=0.420      E(BOND)=3.534      E(ANGL)=18.119     |
 | E(IMPR)=3.230      E(VDW )=16.569     E(CDIH)=11.018     E(NOE )=57.455     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.799    grad(E)=0.424      E(BOND)=3.544      E(ANGL)=18.219     |
 | E(IMPR)=3.228      E(VDW )=16.437     E(CDIH)=11.049     E(NOE )=57.321     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.723    grad(E)=0.254      E(BOND)=3.550      E(ANGL)=18.349     |
 | E(IMPR)=3.223      E(VDW )=16.491     E(CDIH)=11.101     E(NOE )=57.009     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.676    grad(E)=0.261      E(BOND)=3.548      E(ANGL)=18.341     |
 | E(IMPR)=3.236      E(VDW )=16.466     E(CDIH)=11.159     E(NOE )=56.925     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.620    grad(E)=0.418      E(BOND)=3.505      E(ANGL)=18.413     |
 | E(IMPR)=3.234      E(VDW )=16.371     E(CDIH)=11.219     E(NOE )=56.879     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.534    grad(E)=0.371      E(BOND)=3.613      E(ANGL)=18.435     |
 | E(IMPR)=3.276      E(VDW )=16.330     E(CDIH)=11.283     E(NOE )=56.596     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.420    grad(E)=0.420      E(BOND)=3.607      E(ANGL)=18.570     |
 | E(IMPR)=3.261      E(VDW )=16.276     E(CDIH)=11.422     E(NOE )=56.283     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.339    grad(E)=0.286      E(BOND)=3.567      E(ANGL)=18.540     |
 | E(IMPR)=3.260      E(VDW )=16.263     E(CDIH)=11.503     E(NOE )=56.206     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.226    grad(E)=0.313      E(BOND)=3.526      E(ANGL)=18.440     |
 | E(IMPR)=3.289      E(VDW )=16.301     E(CDIH)=11.724     E(NOE )=55.946     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.065    grad(E)=0.422      E(BOND)=3.436      E(ANGL)=18.294     |
 | E(IMPR)=3.245      E(VDW )=16.390     E(CDIH)=12.031     E(NOE )=55.669     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.919    grad(E)=0.452      E(BOND)=3.565      E(ANGL)=18.226     |
 | E(IMPR)=3.254      E(VDW )=16.426     E(CDIH)=12.027     E(NOE )=55.420     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.791    grad(E)=0.371      E(BOND)=3.491      E(ANGL)=18.172     |
 | E(IMPR)=3.247      E(VDW )=16.330     E(CDIH)=12.063     E(NOE )=55.488     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.636    grad(E)=0.468      E(BOND)=3.521      E(ANGL)=18.026     |
 | E(IMPR)=3.233      E(VDW )=16.249     E(CDIH)=12.180     E(NOE )=55.426     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.488    grad(E)=0.374      E(BOND)=3.503      E(ANGL)=17.930     |
 | E(IMPR)=3.233      E(VDW )=16.372     E(CDIH)=12.287     E(NOE )=55.163     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.333    grad(E)=0.388      E(BOND)=3.514      E(ANGL)=18.019     |
 | E(IMPR)=3.238      E(VDW )=16.212     E(CDIH)=12.193     E(NOE )=55.157     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.158    grad(E)=0.444      E(BOND)=3.503      E(ANGL)=17.937     |
 | E(IMPR)=3.240      E(VDW )=16.169     E(CDIH)=12.033     E(NOE )=55.277     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.036    grad(E)=0.341      E(BOND)=3.485      E(ANGL)=17.986     |
 | E(IMPR)=3.242      E(VDW )=16.024     E(CDIH)=11.987     E(NOE )=55.312     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.052 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.052  E(NOE)=  40.113

 NOEPRI: RMS diff. =   0.082,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.082,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.815885E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.118  Energy=    0.011 C=    1.000 Equil=  -70.065 Delta=   -5.947
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.884  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.878
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.863
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.86325     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.357952E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.488
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.487944     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.386
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.385814     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_50.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_50.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    51.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.186015102E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.15183     -0.05851     -0.15764
         ang. mom. [amu A/ps]  :   6567.65465 -20887.31823  13571.25094
         kin. ener. [Kcal/mol] :      1.64996
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1616.054        E(kin)=836.526       temperature=1043.268   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1960.059        E(kin)=802.959       temperature=1001.406   |
 | Etotal =1157.100   grad(E)=63.930     E(BOND)=213.194    E(ANGL)=396.594    |
 | E(IMPR)=73.410     E(VDW )=10.726     E(CDIH)=162.626    E(NOE )=300.550    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1855.992        E(kin)=820.427       temperature=1023.191   |
 | Etotal =1035.565   grad(E)=61.328     E(BOND)=227.691    E(ANGL)=303.895    |
 | E(IMPR)=74.883     E(VDW )=14.554     E(CDIH)=120.922    E(NOE )=293.619    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1743.727        E(kin)=861.776       temperature=1074.759   |
 | Etotal =881.951    grad(E)=54.859     E(BOND)=188.872    E(ANGL)=325.825    |
 | E(IMPR)=85.815     E(VDW )=17.259     E(CDIH)=96.322     E(NOE )=167.859    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1730.133        E(kin)=794.806       temperature=991.238    |
 | Etotal =935.327    grad(E)=59.410     E(BOND)=220.870    E(ANGL)=351.976    |
 | E(IMPR)=95.083     E(VDW )=21.505     E(CDIH)=76.469     E(NOE )=169.425    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1650.064        E(kin)=803.621       temperature=1002.232   |
 | Etotal =846.443    grad(E)=55.211     E(BOND)=184.225    E(ANGL)=326.144    |
 | E(IMPR)=81.453     E(VDW )=19.475     E(CDIH)=83.656     E(NOE )=151.490    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1656.635        E(kin)=819.311       temperature=1021.799   |
 | Etotal =837.324    grad(E)=53.363     E(BOND)=172.457    E(ANGL)=342.995    |
 | E(IMPR)=89.469     E(VDW )=19.764     E(CDIH)=87.219     E(NOE )=125.420    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1676.933        E(kin)=794.697       temperature=991.102    |
 | Etotal =882.235    grad(E)=58.502     E(BOND)=207.710    E(ANGL)=341.580    |
 | E(IMPR)=82.653     E(VDW )=21.825     E(CDIH)=110.577    E(NOE )=117.890    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1647.238        E(kin)=829.765       temperature=1034.836   |
 | Etotal =817.474    grad(E)=54.107     E(BOND)=173.598    E(ANGL)=308.423    |
 | E(IMPR)=98.748     E(VDW )=20.604     E(CDIH)=89.427     E(NOE )=126.674    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1672.058        E(kin)=787.755       temperature=982.445    |
 | Etotal =884.303    grad(E)=57.337     E(BOND)=213.010    E(ANGL)=352.209    |
 | E(IMPR)=89.603     E(VDW )=21.841     E(CDIH)=73.455     E(NOE )=134.185    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1660.171        E(kin)=789.314       temperature=984.389    |
 | Etotal =870.858    grad(E)=57.990     E(BOND)=193.796    E(ANGL)=339.385    |
 | E(IMPR)=87.284     E(VDW )=19.963     E(CDIH)=84.084     E(NOE )=146.345    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1698.549        E(kin)=798.259       temperature=995.545    |
 | Etotal =900.290    grad(E)=57.544     E(BOND)=219.465    E(ANGL)=325.386    |
 | E(IMPR)=71.554     E(VDW )=14.958     E(CDIH)=118.696    E(NOE )=150.230    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1681.650        E(kin)=804.050       temperature=1002.767   |
 | Etotal =877.600    grad(E)=55.906     E(BOND)=199.875    E(ANGL)=312.201    |
 | E(IMPR)=70.466     E(VDW )=14.574     E(CDIH)=98.381     E(NOE )=182.103    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1699.217        E(kin)=788.756       temperature=983.693    |
 | Etotal =910.461    grad(E)=58.138     E(BOND)=223.952    E(ANGL)=372.955    |
 | E(IMPR)=60.386     E(VDW )=12.901     E(CDIH)=81.009     E(NOE )=159.259    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1714.095        E(kin)=836.014       temperature=1042.631   |
 | Etotal =878.081    grad(E)=56.446     E(BOND)=188.304    E(ANGL)=352.804    |
 | E(IMPR)=64.266     E(VDW )=12.077     E(CDIH)=88.657     E(NOE )=171.973    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1653.076        E(kin)=789.719       temperature=984.893    |
 | Etotal =863.357    grad(E)=57.767     E(BOND)=214.986    E(ANGL)=339.744    |
 | E(IMPR)=82.575     E(VDW )=14.360     E(CDIH)=87.709     E(NOE )=123.983    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1662.449        E(kin)=786.669       temperature=981.090    |
 | Etotal =875.780    grad(E)=58.647     E(BOND)=229.270    E(ANGL)=320.750    |
 | E(IMPR)=77.999     E(VDW )=15.664     E(CDIH)=94.022     E(NOE )=138.075    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1652.226        E(kin)=790.593       temperature=985.984    |
 | Etotal =861.633    grad(E)=55.169     E(BOND)=217.434    E(ANGL)=317.961    |
 | E(IMPR)=73.073     E(VDW )=16.470     E(CDIH)=87.173     E(NOE )=149.521    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1674.237        E(kin)=798.874       temperature=996.312    |
 | Etotal =875.363    grad(E)=56.464     E(BOND)=204.911    E(ANGL)=346.266    |
 | E(IMPR)=93.654     E(VDW )=15.997     E(CDIH)=92.688     E(NOE )=121.848    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1643.065        E(kin)=801.038       temperature=999.010    |
 | Etotal =842.027    grad(E)=56.750     E(BOND)=216.121    E(ANGL)=347.445    |
 | E(IMPR)=70.371     E(VDW )=16.355     E(CDIH)=83.815     E(NOE )=107.920    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1665.506        E(kin)=822.683       temperature=1026.005   |
 | Etotal =842.822    grad(E)=56.310     E(BOND)=208.493    E(ANGL)=334.059    |
 | E(IMPR)=84.141     E(VDW )=16.989     E(CDIH)=90.748     E(NOE )=108.392    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1637.458        E(kin)=827.172       temperature=1031.603   |
 | Etotal =810.286    grad(E)=56.422     E(BOND)=207.456    E(ANGL)=325.577    |
 | E(IMPR)=82.170     E(VDW )=19.186     E(CDIH)=78.857     E(NOE )=97.039     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1636.919        E(kin)=780.700       temperature=973.646    |
 | Etotal =856.219    grad(E)=58.858     E(BOND)=212.002    E(ANGL)=362.542    |
 | E(IMPR)=95.011     E(VDW )=21.692     E(CDIH)=68.645     E(NOE )=96.327     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1619.017        E(kin)=820.369       temperature=1023.118   |
 | Etotal =798.649    grad(E)=56.386     E(BOND)=205.791    E(ANGL)=361.910    |
 | E(IMPR)=73.011     E(VDW )=23.229     E(CDIH)=71.093     E(NOE )=63.616     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1517.288        E(kin)=798.337       temperature=995.641    |
 | Etotal =718.952    grad(E)=58.240     E(BOND)=194.936    E(ANGL)=325.068    |
 | E(IMPR)=91.114     E(VDW )=21.325     E(CDIH)=60.456     E(NOE )=26.053     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1480.295        E(kin)=762.909       temperature=951.457    |
 | Etotal =717.386    grad(E)=55.140     E(BOND)=185.529    E(ANGL)=361.552    |
 | E(IMPR)=67.674     E(VDW )=24.056     E(CDIH)=58.059     E(NOE )=20.514     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1542.856        E(kin)=800.138       temperature=997.888    |
 | Etotal =742.718    grad(E)=55.237     E(BOND)=181.929    E(ANGL)=341.335    |
 | E(IMPR)=103.891    E(VDW )=28.316     E(CDIH)=65.550     E(NOE )=21.697     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1574.069        E(kin)=784.510       temperature=978.398    |
 | Etotal =789.559    grad(E)=57.620     E(BOND)=189.110    E(ANGL)=373.285    |
 | E(IMPR)=94.002     E(VDW )=31.546     E(CDIH)=69.912     E(NOE )=31.705     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1506.787        E(kin)=821.693       temperature=1024.770   |
 | Etotal =685.094    grad(E)=56.752     E(BOND)=201.518    E(ANGL)=289.118    |
 | E(IMPR)=55.363     E(VDW )=33.426     E(CDIH)=70.165     E(NOE )=35.504     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1512.528        E(kin)=792.228       temperature=988.024    |
 | Etotal =720.300    grad(E)=57.350     E(BOND)=191.352    E(ANGL)=322.304    |
 | E(IMPR)=75.634     E(VDW )=33.762     E(CDIH)=70.939     E(NOE )=26.308     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1539.209        E(kin)=815.581       temperature=1017.148   |
 | Etotal =723.628    grad(E)=55.174     E(BOND)=195.011    E(ANGL)=293.704    |
 | E(IMPR)=76.615     E(VDW )=33.068     E(CDIH)=88.671     E(NOE )=36.558     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1511.032        E(kin)=806.159       temperature=1005.397   |
 | Etotal =704.872    grad(E)=56.346     E(BOND)=220.255    E(ANGL)=294.592    |
 | E(IMPR)=70.181     E(VDW )=33.392     E(CDIH)=71.698     E(NOE )=14.754     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1550.491        E(kin)=785.410       temperature=979.520    |
 | Etotal =765.080    grad(E)=53.728     E(BOND)=171.052    E(ANGL)=366.231    |
 | E(IMPR)=92.806     E(VDW )=35.742     E(CDIH)=70.825     E(NOE )=28.423     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1542.577        E(kin)=764.997       temperature=954.062    |
 | Etotal =777.580    grad(E)=56.683     E(BOND)=194.855    E(ANGL)=367.598    |
 | E(IMPR)=70.116     E(VDW )=38.072     E(CDIH)=64.233     E(NOE )=42.706     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1529.671        E(kin)=804.398       temperature=1003.200   |
 | Etotal =725.274    grad(E)=56.108     E(BOND)=207.751    E(ANGL)=313.238    |
 | E(IMPR)=73.162     E(VDW )=40.157     E(CDIH)=65.810     E(NOE )=25.155     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1532.029        E(kin)=807.373       temperature=1006.912   |
 | Etotal =724.656    grad(E)=56.872     E(BOND)=205.699    E(ANGL)=307.567    |
 | E(IMPR)=85.584     E(VDW )=42.070     E(CDIH)=57.935     E(NOE )=25.800     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1516.540        E(kin)=752.548       temperature=938.536    |
 | Etotal =763.992    grad(E)=60.108     E(BOND)=226.920    E(ANGL)=345.941    |
 | E(IMPR)=78.770     E(VDW )=42.994     E(CDIH)=42.613     E(NOE )=26.753     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1547.612        E(kin)=794.618       temperature=991.004    |
 | Etotal =752.994    grad(E)=56.540     E(BOND)=217.208    E(ANGL)=338.350    |
 | E(IMPR)=65.801     E(VDW )=44.716     E(CDIH)=50.442     E(NOE )=36.476     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1577.619        E(kin)=803.996       temperature=1002.700   |
 | Etotal =773.623    grad(E)=55.157     E(BOND)=204.098    E(ANGL)=357.057    |
 | E(IMPR)=75.144     E(VDW )=44.078     E(CDIH)=53.082     E(NOE )=40.164     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1627.712        E(kin)=791.802       temperature=987.492    |
 | Etotal =835.910    grad(E)=57.214     E(BOND)=221.074    E(ANGL)=402.068    |
 | E(IMPR)=68.236     E(VDW )=42.332     E(CDIH)=60.425     E(NOE )=41.775     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1622.743        E(kin)=840.154       temperature=1047.793   |
 | Etotal =782.589    grad(E)=57.098     E(BOND)=217.078    E(ANGL)=338.262    |
 | E(IMPR)=85.049     E(VDW )=42.266     E(CDIH)=64.132     E(NOE )=35.802     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1570.663        E(kin)=801.840       temperature=1000.011   |
 | Etotal =768.823    grad(E)=58.367     E(BOND)=191.204    E(ANGL)=365.377    |
 | E(IMPR)=76.017     E(VDW )=42.532     E(CDIH)=71.324     E(NOE )=22.369     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1577.539        E(kin)=819.257       temperature=1021.733   |
 | Etotal =758.281    grad(E)=57.420     E(BOND)=230.835    E(ANGL)=305.630    |
 | E(IMPR)=97.983     E(VDW )=44.975     E(CDIH)=60.239     E(NOE )=18.619     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1562.788        E(kin)=806.319       temperature=1005.596   |
 | Etotal =756.469    grad(E)=57.758     E(BOND)=211.732    E(ANGL)=319.423    |
 | E(IMPR)=92.284     E(VDW )=47.551     E(CDIH)=62.512     E(NOE )=22.967     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1566.589        E(kin)=770.950       temperature=961.486    |
 | Etotal =795.639    grad(E)=57.703     E(BOND)=201.266    E(ANGL)=358.515    |
 | E(IMPR)=95.326     E(VDW )=53.084     E(CDIH)=61.688     E(NOE )=25.759     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1634.663        E(kin)=781.489       temperature=974.630    |
 | Etotal =853.174    grad(E)=57.844     E(BOND)=224.808    E(ANGL)=365.232    |
 | E(IMPR)=85.575     E(VDW )=54.334     E(CDIH)=96.428     E(NOE )=26.797     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1621.089        E(kin)=820.558       temperature=1023.355   |
 | Etotal =800.530    grad(E)=60.298     E(BOND)=217.421    E(ANGL)=338.984    |
 | E(IMPR)=97.782     E(VDW )=51.531     E(CDIH)=73.038     E(NOE )=21.775     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1628.746        E(kin)=820.421       temperature=1023.184   |
 | Etotal =808.324    grad(E)=56.671     E(BOND)=205.278    E(ANGL)=372.078    |
 | E(IMPR)=95.448     E(VDW )=49.597     E(CDIH)=61.639     E(NOE )=24.284     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1638.688        E(kin)=821.641       temperature=1024.706   |
 | Etotal =817.046    grad(E)=58.362     E(BOND)=221.843    E(ANGL)=367.449    |
 | E(IMPR)=104.367    E(VDW )=49.448     E(CDIH)=50.605     E(NOE )=23.335     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1649.142        E(kin)=820.088       temperature=1022.769   |
 | Etotal =829.054    grad(E)=58.468     E(BOND)=235.040    E(ANGL)=376.531    |
 | E(IMPR)=74.562     E(VDW )=46.923     E(CDIH)=52.078     E(NOE )=43.920     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1647.876        E(kin)=770.093       temperature=960.417    |
 | Etotal =877.783    grad(E)=61.550     E(BOND)=222.719    E(ANGL)=421.250    |
 | E(IMPR)=99.364     E(VDW )=45.119     E(CDIH)=57.314     E(NOE )=32.017     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1637.359        E(kin)=815.125       temperature=1016.579   |
 | Etotal =822.234    grad(E)=59.772     E(BOND)=243.504    E(ANGL)=378.830    |
 | E(IMPR)=64.781     E(VDW )=44.753     E(CDIH)=54.766     E(NOE )=35.600     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1578.583        E(kin)=770.331       temperature=960.714    |
 | Etotal =808.252    grad(E)=59.594     E(BOND)=223.431    E(ANGL)=386.960    |
 | E(IMPR)=74.000     E(VDW )=46.338     E(CDIH)=56.803     E(NOE )=20.720     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1588.762        E(kin)=816.064       temperature=1017.750   |
 | Etotal =772.698    grad(E)=56.951     E(BOND)=205.308    E(ANGL)=352.608    |
 | E(IMPR)=81.870     E(VDW )=48.828     E(CDIH)=64.759     E(NOE )=19.326     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1579.951        E(kin)=809.663       temperature=1009.767   |
 | Etotal =770.288    grad(E)=58.680     E(BOND)=203.932    E(ANGL)=347.594    |
 | E(IMPR)=75.503     E(VDW )=49.137     E(CDIH)=68.775     E(NOE )=25.347     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1606.436        E(kin)=798.860       temperature=996.294    |
 | Etotal =807.576    grad(E)=60.855     E(BOND)=231.923    E(ANGL)=378.453    |
 | E(IMPR)=71.621     E(VDW )=47.612     E(CDIH)=68.600     E(NOE )=9.367      |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1590.013        E(kin)=790.546       temperature=985.925    |
 | Etotal =799.467    grad(E)=58.616     E(BOND)=223.979    E(ANGL)=360.557    |
 | E(IMPR)=87.384     E(VDW )=44.284     E(CDIH)=65.035     E(NOE )=18.228     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1579.179        E(kin)=780.815       temperature=973.790    |
 | Etotal =798.363    grad(E)=61.406     E(BOND)=231.432    E(ANGL)=361.106    |
 | E(IMPR)=92.942     E(VDW )=40.228     E(CDIH)=54.373     E(NOE )=18.283     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1578.367        E(kin)=797.447       temperature=994.532    |
 | Etotal =780.920    grad(E)=58.636     E(BOND)=220.878    E(ANGL)=367.253    |
 | E(IMPR)=87.546     E(VDW )=36.930     E(CDIH)=56.025     E(NOE )=12.288     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1557.202        E(kin)=784.942       temperature=978.937    |
 | Etotal =772.260    grad(E)=58.486     E(BOND)=206.902    E(ANGL)=354.720    |
 | E(IMPR)=110.435    E(VDW )=29.486     E(CDIH)=48.686     E(NOE )=22.031     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1534.512        E(kin)=825.298       temperature=1029.266   |
 | Etotal =709.214    grad(E)=57.860     E(BOND)=189.984    E(ANGL)=335.078    |
 | E(IMPR)=91.073     E(VDW )=26.883     E(CDIH)=50.520     E(NOE )=15.676     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1543.953        E(kin)=795.028       temperature=991.516    |
 | Etotal =748.924    grad(E)=58.639     E(BOND)=204.902    E(ANGL)=380.643    |
 | E(IMPR)=73.332     E(VDW )=25.333     E(CDIH)=49.174     E(NOE )=15.540     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1586.002        E(kin)=823.207       temperature=1026.658   |
 | Etotal =762.794    grad(E)=60.448     E(BOND)=227.791    E(ANGL)=366.179    |
 | E(IMPR)=80.049     E(VDW )=24.279     E(CDIH)=48.134     E(NOE )=16.363     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1560.858        E(kin)=816.606       temperature=1018.426   |
 | Etotal =744.252    grad(E)=59.191     E(BOND)=227.468    E(ANGL)=343.290    |
 | E(IMPR)=81.512     E(VDW )=21.366     E(CDIH)=42.877     E(NOE )=27.740     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1543.125        E(kin)=811.859       temperature=1012.505   |
 | Etotal =731.266    grad(E)=61.995     E(BOND)=244.737    E(ANGL)=336.890    |
 | E(IMPR)=62.777     E(VDW )=21.654     E(CDIH)=44.986     E(NOE )=20.221     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1569.299        E(kin)=832.028       temperature=1037.660   |
 | Etotal =737.271    grad(E)=60.689     E(BOND)=237.982    E(ANGL)=333.828    |
 | E(IMPR)=59.426     E(VDW )=20.559     E(CDIH)=45.425     E(NOE )=40.052     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1569.451        E(kin)=787.360       temperature=981.951    |
 | Etotal =782.091    grad(E)=62.537     E(BOND)=255.780    E(ANGL)=347.188    |
 | E(IMPR)=92.789     E(VDW )=18.651     E(CDIH)=42.329     E(NOE )=25.354     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1531.535        E(kin)=788.732       temperature=983.663    |
 | Etotal =742.803    grad(E)=61.904     E(BOND)=212.857    E(ANGL)=359.906    |
 | E(IMPR)=77.749     E(VDW )=18.402     E(CDIH)=47.825     E(NOE )=26.065     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1486.189        E(kin)=820.793       temperature=1023.647   |
 | Etotal =665.396    grad(E)=56.905     E(BOND)=207.999    E(ANGL)=324.073    |
 | E(IMPR)=57.550     E(VDW )=16.702     E(CDIH)=37.717     E(NOE )=21.356     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1544.374        E(kin)=817.969       temperature=1020.126   |
 | Etotal =726.405    grad(E)=59.696     E(BOND)=248.730    E(ANGL)=331.343    |
 | E(IMPR)=64.932     E(VDW )=16.423     E(CDIH)=44.451     E(NOE )=20.527     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1522.778        E(kin)=783.723       temperature=977.416    |
 | Etotal =739.055    grad(E)=62.144     E(BOND)=241.041    E(ANGL)=354.244    |
 | E(IMPR)=72.653     E(VDW )=17.104     E(CDIH)=37.060     E(NOE )=16.954     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1508.928        E(kin)=799.815       temperature=997.485    |
 | Etotal =709.112    grad(E)=58.125     E(BOND)=193.889    E(ANGL)=369.671    |
 | E(IMPR)=74.805     E(VDW )=19.677     E(CDIH)=33.477     E(NOE )=17.593     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1499.478        E(kin)=808.959       temperature=1008.889   |
 | Etotal =690.519    grad(E)=59.110     E(BOND)=226.744    E(ANGL)=324.576    |
 | E(IMPR)=75.495     E(VDW )=20.757     E(CDIH)=29.645     E(NOE )=13.302     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1532.672        E(kin)=766.193       temperature=955.554    |
 | Etotal =766.479    grad(E)=61.047     E(BOND)=249.472    E(ANGL)=366.768    |
 | E(IMPR)=75.657     E(VDW )=20.178     E(CDIH)=33.386     E(NOE )=21.018     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1500.210        E(kin)=766.802       temperature=956.313    |
 | Etotal =733.408    grad(E)=61.486     E(BOND)=236.604    E(ANGL)=350.277    |
 | E(IMPR)=77.288     E(VDW )=18.687     E(CDIH)=36.210     E(NOE )=14.341     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1486.271        E(kin)=848.154       temperature=1057.771   |
 | Etotal =638.117    grad(E)=57.262     E(BOND)=196.705    E(ANGL)=283.357    |
 | E(IMPR)=90.416     E(VDW )=17.768     E(CDIH)=40.549     E(NOE )=9.322      |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1536.396        E(kin)=767.640       temperature=957.359    |
 | Etotal =768.756    grad(E)=61.282     E(BOND)=215.260    E(ANGL)=369.952    |
 | E(IMPR)=103.533    E(VDW )=17.478     E(CDIH)=43.617     E(NOE )=18.916     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1541.426        E(kin)=802.677       temperature=1001.054   |
 | Etotal =738.749    grad(E)=60.489     E(BOND)=245.808    E(ANGL)=339.069    |
 | E(IMPR)=74.483     E(VDW )=16.688     E(CDIH)=47.829     E(NOE )=14.872     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1510.741        E(kin)=828.996       temperature=1033.878   |
 | Etotal =681.744    grad(E)=58.650     E(BOND)=224.592    E(ANGL)=312.724    |
 | E(IMPR)=78.760     E(VDW )=16.131     E(CDIH)=32.987     E(NOE )=16.550     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1485.715        E(kin)=794.352       temperature=990.672    |
 | Etotal =691.363    grad(E)=59.381     E(BOND)=206.362    E(ANGL)=330.230    |
 | E(IMPR)=79.030     E(VDW )=15.791     E(CDIH)=30.769     E(NOE )=29.181     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1541.536        E(kin)=815.032       temperature=1016.463   |
 | Etotal =726.503    grad(E)=59.405     E(BOND)=229.662    E(ANGL)=333.318    |
 | E(IMPR)=63.498     E(VDW )=16.140     E(CDIH)=34.328     E(NOE )=49.557     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1483.913        E(kin)=802.717       temperature=1001.104   |
 | Etotal =681.196    grad(E)=59.115     E(BOND)=220.877    E(ANGL)=309.196    |
 | E(IMPR)=73.646     E(VDW )=16.003     E(CDIH)=40.236     E(NOE )=21.238     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1530.986        E(kin)=802.608       temperature=1000.968   |
 | Etotal =728.379    grad(E)=59.321     E(BOND)=213.196    E(ANGL)=329.145    |
 | E(IMPR)=77.455     E(VDW )=15.334     E(CDIH)=58.831     E(NOE )=34.417     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1565.529        E(kin)=831.606       temperature=1037.134   |
 | Etotal =733.922    grad(E)=59.815     E(BOND)=207.048    E(ANGL)=355.820    |
 | E(IMPR)=95.251     E(VDW )=15.582     E(CDIH)=44.510     E(NOE )=15.712     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1535.209        E(kin)=795.990       temperature=992.715    |
 | Etotal =739.219    grad(E)=61.235     E(BOND)=235.926    E(ANGL)=348.854    |
 | E(IMPR)=73.133     E(VDW )=15.342     E(CDIH)=29.263     E(NOE )=36.701     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1551.186        E(kin)=845.025       temperature=1053.869   |
 | Etotal =706.160    grad(E)=56.827     E(BOND)=207.467    E(ANGL)=310.889    |
 | E(IMPR)=98.052     E(VDW )=17.943     E(CDIH)=42.101     E(NOE )=29.709     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1556.250        E(kin)=825.448       temperature=1029.453   |
 | Etotal =730.802    grad(E)=58.520     E(BOND)=209.696    E(ANGL)=341.964    |
 | E(IMPR)=84.449     E(VDW )=19.297     E(CDIH)=49.712     E(NOE )=25.683     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1580.213        E(kin)=775.458       temperature=967.109    |
 | Etotal =804.755    grad(E)=61.649     E(BOND)=223.918    E(ANGL)=389.096    |
 | E(IMPR)=103.617    E(VDW )=20.153     E(CDIH)=50.187     E(NOE )=17.784     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1593.554        E(kin)=773.089       temperature=964.153    |
 | Etotal =820.465    grad(E)=63.682     E(BOND)=257.834    E(ANGL)=355.703    |
 | E(IMPR)=119.875    E(VDW )=20.717     E(CDIH)=39.277     E(NOE )=27.058     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1588.548        E(kin)=788.542       temperature=983.426    |
 | Etotal =800.006    grad(E)=61.438     E(BOND)=238.022    E(ANGL)=393.583    |
 | E(IMPR)=70.666     E(VDW )=21.072     E(CDIH)=54.316     E(NOE )=22.347     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1595.708        E(kin)=788.842       temperature=983.800    |
 | Etotal =806.866    grad(E)=60.599     E(BOND)=238.132    E(ANGL)=375.462    |
 | E(IMPR)=72.073     E(VDW )=19.955     E(CDIH)=74.051     E(NOE )=27.194     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1608.276        E(kin)=818.693       temperature=1021.029   |
 | Etotal =789.583    grad(E)=62.823     E(BOND)=263.849    E(ANGL)=359.720    |
 | E(IMPR)=70.373     E(VDW )=17.546     E(CDIH)=51.107     E(NOE )=26.988     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1563.977        E(kin)=736.266       temperature=918.231    |
 | Etotal =827.711    grad(E)=62.150     E(BOND)=259.443    E(ANGL)=395.501    |
 | E(IMPR)=99.646     E(VDW )=19.774     E(CDIH)=33.185     E(NOE )=20.163     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1524.727        E(kin)=793.053       temperature=989.052    |
 | Etotal =731.675    grad(E)=62.105     E(BOND)=266.139    E(ANGL)=323.240    |
 | E(IMPR)=58.326     E(VDW )=20.670     E(CDIH)=28.149     E(NOE )=35.151     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1522.148        E(kin)=836.813       temperature=1043.627   |
 | Etotal =685.335    grad(E)=58.617     E(BOND)=208.995    E(ANGL)=323.071    |
 | E(IMPR)=91.132     E(VDW )=20.906     E(CDIH)=29.257     E(NOE )=11.975     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1594.488        E(kin)=807.089       temperature=1006.557   |
 | Etotal =787.399    grad(E)=62.249     E(BOND)=227.014    E(ANGL)=375.921    |
 | E(IMPR)=94.724     E(VDW )=21.229     E(CDIH)=43.276     E(NOE )=25.235     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1565.518        E(kin)=800.363       temperature=998.169    |
 | Etotal =765.155    grad(E)=60.434     E(BOND)=237.736    E(ANGL)=349.691    |
 | E(IMPR)=75.754     E(VDW )=21.089     E(CDIH)=48.232     E(NOE )=32.652     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1568.081        E(kin)=801.084       temperature=999.068    |
 | Etotal =766.997    grad(E)=60.521     E(BOND)=251.454    E(ANGL)=348.024    |
 | E(IMPR)=80.447     E(VDW )=22.721     E(CDIH)=33.843     E(NOE )=30.508     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1520.364        E(kin)=790.783       temperature=986.221    |
 | Etotal =729.581    grad(E)=61.158     E(BOND)=233.737    E(ANGL)=349.586    |
 | E(IMPR)=77.234     E(VDW )=21.447     E(CDIH)=26.557     E(NOE )=21.020     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1559.146        E(kin)=812.204       temperature=1012.936   |
 | Etotal =746.942    grad(E)=61.950     E(BOND)=257.538    E(ANGL)=368.620    |
 | E(IMPR)=64.458     E(VDW )=18.804     E(CDIH)=26.499     E(NOE )=11.024     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1539.154        E(kin)=812.036       temperature=1012.727   |
 | Etotal =727.118    grad(E)=60.240     E(BOND)=235.416    E(ANGL)=334.724    |
 | E(IMPR)=85.904     E(VDW )=17.274     E(CDIH)=37.627     E(NOE )=16.172     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1525.393        E(kin)=823.483       temperature=1027.003   |
 | Etotal =701.909    grad(E)=58.702     E(BOND)=247.644    E(ANGL)=307.453    |
 | E(IMPR)=80.186     E(VDW )=16.307     E(CDIH)=38.133     E(NOE )=12.188     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1535.727        E(kin)=789.989       temperature=985.231    |
 | Etotal =745.737    grad(E)=61.507     E(BOND)=243.144    E(ANGL)=343.615    |
 | E(IMPR)=82.365     E(VDW )=16.015     E(CDIH)=36.238     E(NOE )=24.360     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1568.492        E(kin)=741.928       temperature=925.292    |
 | Etotal =826.564    grad(E)=66.068     E(BOND)=246.197    E(ANGL)=400.309    |
 | E(IMPR)=101.440    E(VDW )=15.533     E(CDIH)=41.673     E(NOE )=21.413     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1560.846        E(kin)=788.195       temperature=982.993    |
 | Etotal =772.651    grad(E)=61.236     E(BOND)=236.435    E(ANGL)=361.250    |
 | E(IMPR)=92.681     E(VDW )=16.075     E(CDIH)=33.291     E(NOE )=32.919     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1575.066        E(kin)=793.461       temperature=989.561    |
 | Etotal =781.604    grad(E)=62.802     E(BOND)=232.212    E(ANGL)=405.852    |
 | E(IMPR)=71.906     E(VDW )=17.086     E(CDIH)=30.429     E(NOE )=24.119     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1587.037        E(kin)=767.510       temperature=957.196    |
 | Etotal =819.527    grad(E)=65.041     E(BOND)=263.556    E(ANGL)=376.262    |
 | E(IMPR)=98.763     E(VDW )=16.566     E(CDIH)=40.699     E(NOE )=23.682     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1574.856        E(kin)=758.696       temperature=946.204    |
 | Etotal =816.159    grad(E)=65.551     E(BOND)=292.185    E(ANGL)=358.977    |
 | E(IMPR)=94.996     E(VDW )=17.118     E(CDIH)=42.135     E(NOE )=10.748     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1566.963        E(kin)=829.583       temperature=1034.610   |
 | Etotal =737.380    grad(E)=60.545     E(BOND)=231.876    E(ANGL)=353.009    |
 | E(IMPR)=86.825     E(VDW )=15.039     E(CDIH)=39.743     E(NOE )=10.886     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1541.345        E(kin)=778.126       temperature=970.436    |
 | Etotal =763.220    grad(E)=62.115     E(BOND)=236.233    E(ANGL)=360.600    |
 | E(IMPR)=84.243     E(VDW )=14.880     E(CDIH)=41.287     E(NOE )=25.976     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1552.972        E(kin)=819.563       temperature=1022.113   |
 | Etotal =733.409    grad(E)=61.662     E(BOND)=258.643    E(ANGL)=323.820    |
 | E(IMPR)=74.777     E(VDW )=13.630     E(CDIH)=47.538     E(NOE )=15.002     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1559.659        E(kin)=811.786       temperature=1012.414   |
 | Etotal =747.873    grad(E)=61.743     E(BOND)=268.293    E(ANGL)=336.636    |
 | E(IMPR)=72.580     E(VDW )=14.564     E(CDIH)=43.501     E(NOE )=12.298     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1533.400        E(kin)=757.569       temperature=944.798    |
 | Etotal =775.832    grad(E)=63.874     E(BOND)=248.031    E(ANGL)=363.918    |
 | E(IMPR)=96.529     E(VDW )=14.235     E(CDIH)=44.106     E(NOE )=9.012      |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1566.246        E(kin)=805.236       temperature=1004.246   |
 | Etotal =761.010    grad(E)=61.895     E(BOND)=238.825    E(ANGL)=370.059    |
 | E(IMPR)=87.084     E(VDW )=14.612     E(CDIH)=41.308     E(NOE )=9.123      |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1593.963        E(kin)=771.472       temperature=962.137    |
 | Etotal =822.491    grad(E)=63.414     E(BOND)=260.861    E(ANGL)=378.212    |
 | E(IMPR)=95.847     E(VDW )=14.422     E(CDIH)=49.758     E(NOE )=23.391     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1583.219        E(kin)=839.447       temperature=1046.912   |
 | Etotal =743.771    grad(E)=60.634     E(BOND)=217.378    E(ANGL)=374.293    |
 | E(IMPR)=83.841     E(VDW )=12.197     E(CDIH)=39.832     E(NOE )=16.231     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1558.797        E(kin)=800.564       temperature=998.419    |
 | Etotal =758.233    grad(E)=62.287     E(BOND)=267.918    E(ANGL)=357.473    |
 | E(IMPR)=65.060     E(VDW )=11.842     E(CDIH)=45.114     E(NOE )=10.825     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1559.807        E(kin)=795.410       temperature=991.992    |
 | Etotal =764.397    grad(E)=64.395     E(BOND)=245.076    E(ANGL)=370.553    |
 | E(IMPR)=72.694     E(VDW )=13.563     E(CDIH)=45.866     E(NOE )=16.645     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1614.543        E(kin)=839.704       temperature=1047.233   |
 | Etotal =774.839    grad(E)=64.831     E(BOND)=244.671    E(ANGL)=374.910    |
 | E(IMPR)=68.324     E(VDW )=15.355     E(CDIH)=52.395     E(NOE )=19.184     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1572.219        E(kin)=824.657       temperature=1028.467   |
 | Etotal =747.562    grad(E)=63.818     E(BOND)=254.921    E(ANGL)=341.443    |
 | E(IMPR)=72.752     E(VDW )=15.427     E(CDIH)=50.552     E(NOE )=12.468     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1577.047        E(kin)=826.555       temperature=1030.834   |
 | Etotal =750.492    grad(E)=61.566     E(BOND)=245.298    E(ANGL)=324.442    |
 | E(IMPR)=74.339     E(VDW )=15.534     E(CDIH)=54.168     E(NOE )=36.711     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1601.388        E(kin)=803.839       temperature=1002.504   |
 | Etotal =797.549    grad(E)=63.687     E(BOND)=257.143    E(ANGL)=361.051    |
 | E(IMPR)=94.890     E(VDW )=16.360     E(CDIH)=52.005     E(NOE )=16.099     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1596.584        E(kin)=812.069       temperature=1012.768   |
 | Etotal =784.515    grad(E)=64.346     E(BOND)=234.978    E(ANGL)=389.998    |
 | E(IMPR)=75.528     E(VDW )=15.801     E(CDIH)=51.854     E(NOE )=16.355     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1579.395        E(kin)=763.681       temperature=952.421    |
 | Etotal =815.714    grad(E)=67.067     E(BOND)=274.555    E(ANGL)=367.840    |
 | E(IMPR)=94.784     E(VDW )=15.923     E(CDIH)=47.939     E(NOE )=14.673     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1564.645        E(kin)=840.554       temperature=1048.293   |
 | Etotal =724.091    grad(E)=60.388     E(BOND)=208.854    E(ANGL)=346.746    |
 | E(IMPR)=91.906     E(VDW )=14.908     E(CDIH)=41.938     E(NOE )=19.739     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1554.207        E(kin)=816.692       temperature=1018.534   |
 | Etotal =737.515    grad(E)=61.597     E(BOND)=240.489    E(ANGL)=347.969    |
 | E(IMPR)=79.375     E(VDW )=13.967     E(CDIH)=39.709     E(NOE )=16.007     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1558.718        E(kin)=817.543       temperature=1019.595   |
 | Etotal =741.175    grad(E)=61.745     E(BOND)=261.500    E(ANGL)=325.546    |
 | E(IMPR)=70.705     E(VDW )=14.271     E(CDIH)=48.471     E(NOE )=20.683     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1550.725        E(kin)=753.451       temperature=939.663    |
 | Etotal =797.274    grad(E)=67.771     E(BOND)=270.724    E(ANGL)=365.028    |
 | E(IMPR)=78.702     E(VDW )=18.059     E(CDIH)=44.457     E(NOE )=20.304     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1568.155        E(kin)=782.762       temperature=976.218    |
 | Etotal =785.392    grad(E)=67.903     E(BOND)=264.004    E(ANGL)=376.693    |
 | E(IMPR)=79.939     E(VDW )=19.322     E(CDIH)=33.286     E(NOE )=12.149     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1568.337        E(kin)=786.503       temperature=980.883    |
 | Etotal =781.835    grad(E)=64.293     E(BOND)=276.419    E(ANGL)=358.623    |
 | E(IMPR)=66.233     E(VDW )=19.882     E(CDIH)=46.814     E(NOE )=13.864     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1576.285        E(kin)=777.450       temperature=969.593    |
 | Etotal =798.835    grad(E)=64.927     E(BOND)=253.438    E(ANGL)=389.252    |
 | E(IMPR)=67.329     E(VDW )=20.098     E(CDIH)=44.910     E(NOE )=23.807     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1555.586        E(kin)=829.144       temperature=1034.063   |
 | Etotal =726.442    grad(E)=63.419     E(BOND)=251.835    E(ANGL)=334.576    |
 | E(IMPR)=65.977     E(VDW )=19.513     E(CDIH)=33.892     E(NOE )=20.648     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1544.886        E(kin)=792.398       temperature=988.234    |
 | Etotal =752.488    grad(E)=63.388     E(BOND)=221.375    E(ANGL)=385.071    |
 | E(IMPR)=77.257     E(VDW )=18.873     E(CDIH)=29.526     E(NOE )=20.385     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1591.514        E(kin)=753.489       temperature=939.710    |
 | Etotal =838.025    grad(E)=67.033     E(BOND)=297.345    E(ANGL)=375.095    |
 | E(IMPR)=80.090     E(VDW )=20.693     E(CDIH)=27.235     E(NOE )=37.568     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1583.357        E(kin)=809.787       temperature=1009.922   |
 | Etotal =773.570    grad(E)=65.929     E(BOND)=278.880    E(ANGL)=347.955    |
 | E(IMPR)=72.897     E(VDW )=19.594     E(CDIH)=31.926     E(NOE )=22.318     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1588.216        E(kin)=784.352       temperature=978.200    |
 | Etotal =803.864    grad(E)=63.983     E(BOND)=248.318    E(ANGL)=387.350    |
 | E(IMPR)=77.342     E(VDW )=20.112     E(CDIH)=44.755     E(NOE )=25.987     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1581.029        E(kin)=791.995       temperature=987.732    |
 | Etotal =789.034    grad(E)=62.456     E(BOND)=261.125    E(ANGL)=378.097    |
 | E(IMPR)=83.931     E(VDW )=20.031     E(CDIH)=35.445     E(NOE )=10.405     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1566.874        E(kin)=805.613       temperature=1004.715   |
 | Etotal =761.262    grad(E)=63.404     E(BOND)=248.169    E(ANGL)=354.676    |
 | E(IMPR)=78.190     E(VDW )=18.852     E(CDIH)=36.303     E(NOE )=25.072     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1562.395        E(kin)=784.049       temperature=977.823    |
 | Etotal =778.345    grad(E)=64.819     E(BOND)=272.479    E(ANGL)=373.857    |
 | E(IMPR)=72.659     E(VDW )=16.289     E(CDIH)=26.187     E(NOE )=16.873     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1567.858        E(kin)=808.476       temperature=1008.286   |
 | Etotal =759.382    grad(E)=65.191     E(BOND)=294.270    E(ANGL)=338.514    |
 | E(IMPR)=73.928     E(VDW )=15.855     E(CDIH)=25.430     E(NOE )=11.385     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1557.279        E(kin)=794.150       temperature=990.420    |
 | Etotal =763.129    grad(E)=64.686     E(BOND)=242.881    E(ANGL)=370.127    |
 | E(IMPR)=77.806     E(VDW )=16.000     E(CDIH)=25.277     E(NOE )=31.038     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1551.748        E(kin)=793.872       temperature=990.073    |
 | Etotal =757.876    grad(E)=61.135     E(BOND)=249.380    E(ANGL)=353.611    |
 | E(IMPR)=90.591     E(VDW )=15.215     E(CDIH)=28.634     E(NOE )=20.445     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1590.471        E(kin)=784.820       temperature=978.784    |
 | Etotal =805.650    grad(E)=68.029     E(BOND)=292.344    E(ANGL)=374.395    |
 | E(IMPR)=74.876     E(VDW )=16.046     E(CDIH)=20.757     E(NOE )=27.234     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1568.073        E(kin)=817.512       temperature=1019.556   |
 | Etotal =750.561    grad(E)=64.056     E(BOND)=268.077    E(ANGL)=343.625    |
 | E(IMPR)=73.295     E(VDW )=18.458     E(CDIH)=26.868     E(NOE )=20.238     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1593.573        E(kin)=799.994       temperature=997.709    |
 | Etotal =793.578    grad(E)=64.261     E(BOND)=248.682    E(ANGL)=384.865    |
 | E(IMPR)=86.933     E(VDW )=21.634     E(CDIH)=35.078     E(NOE )=16.387     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1610.647        E(kin)=813.981       temperature=1015.153   |
 | Etotal =796.665    grad(E)=66.024     E(BOND)=279.458    E(ANGL)=373.920    |
 | E(IMPR)=68.622     E(VDW )=23.384     E(CDIH)=32.910     E(NOE )=18.372     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1605.822        E(kin)=774.188       temperature=965.524    |
 | Etotal =831.634    grad(E)=63.755     E(BOND)=263.477    E(ANGL)=420.013    |
 | E(IMPR)=73.716     E(VDW )=23.173     E(CDIH)=32.659     E(NOE )=18.595     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1613.591        E(kin)=812.178       temperature=1012.904   |
 | Etotal =801.413    grad(E)=62.329     E(BOND)=264.646    E(ANGL)=368.555    |
 | E(IMPR)=94.061     E(VDW )=23.003     E(CDIH)=29.344     E(NOE )=21.804     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1608.725        E(kin)=797.276       temperature=994.319    |
 | Etotal =811.449    grad(E)=64.985     E(BOND)=278.809    E(ANGL)=383.807    |
 | E(IMPR)=80.997     E(VDW )=23.380     E(CDIH)=24.131     E(NOE )=20.325     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1593.160        E(kin)=802.891       temperature=1001.321   |
 | Etotal =790.269    grad(E)=62.778     E(BOND)=249.918    E(ANGL)=375.330    |
 | E(IMPR)=103.381    E(VDW )=26.309     E(CDIH)=20.668     E(NOE )=14.663     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1590.235        E(kin)=813.773       temperature=1014.892   |
 | Etotal =776.462    grad(E)=64.836     E(BOND)=270.791    E(ANGL)=371.876    |
 | E(IMPR)=66.297     E(VDW )=26.188     E(CDIH)=30.871     E(NOE )=10.439     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1594.885        E(kin)=801.230       temperature=999.249    |
 | Etotal =793.655    grad(E)=65.467     E(BOND)=258.188    E(ANGL)=375.467    |
 | E(IMPR)=75.494     E(VDW )=25.179     E(CDIH)=34.995     E(NOE )=24.332     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1593.828        E(kin)=798.335       temperature=995.640    |
 | Etotal =795.493    grad(E)=66.585     E(BOND)=247.355    E(ANGL)=404.618    |
 | E(IMPR)=61.131     E(VDW )=24.897     E(CDIH)=28.551     E(NOE )=28.941     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1568.097        E(kin)=806.626       temperature=1005.980   |
 | Etotal =761.471    grad(E)=65.533     E(BOND)=253.498    E(ANGL)=365.487    |
 | E(IMPR)=66.975     E(VDW )=23.794     E(CDIH)=28.606     E(NOE )=23.109     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1587.982        E(kin)=805.411       temperature=1004.464   |
 | Etotal =782.572    grad(E)=65.569     E(BOND)=254.854    E(ANGL)=372.576    |
 | E(IMPR)=73.944     E(VDW )=22.790     E(CDIH)=35.878     E(NOE )=22.530     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1588.591        E(kin)=779.350       temperature=971.962    |
 | Etotal =809.242    grad(E)=65.662     E(BOND)=287.740    E(ANGL)=378.698    |
 | E(IMPR)=79.134     E(VDW )=21.500     E(CDIH)=29.518     E(NOE )=12.652     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1556.339        E(kin)=815.956       temperature=1017.616   |
 | Etotal =740.383    grad(E)=65.721     E(BOND)=253.957    E(ANGL)=354.163    |
 | E(IMPR)=59.717     E(VDW )=19.275     E(CDIH)=27.911     E(NOE )=25.360     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1571.250        E(kin)=828.572       temperature=1033.349   |
 | Etotal =742.678    grad(E)=63.618     E(BOND)=271.396    E(ANGL)=331.113    |
 | E(IMPR)=66.861     E(VDW )=17.163     E(CDIH)=38.165     E(NOE )=17.980     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1565.642        E(kin)=749.060       temperature=934.186    |
 | Etotal =816.582    grad(E)=68.790     E(BOND)=293.749    E(ANGL)=380.761    |
 | E(IMPR)=75.568     E(VDW )=16.059     E(CDIH)=32.158     E(NOE )=18.287     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1586.267        E(kin)=792.877       temperature=988.832    |
 | Etotal =793.390    grad(E)=66.662     E(BOND)=285.978    E(ANGL)=364.832    |
 | E(IMPR)=67.229     E(VDW )=15.390     E(CDIH)=35.401     E(NOE )=24.560     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1594.147        E(kin)=811.985       temperature=1012.663   |
 | Etotal =782.162    grad(E)=64.263     E(BOND)=277.541    E(ANGL)=347.291    |
 | E(IMPR)=65.324     E(VDW )=16.022     E(CDIH)=41.486     E(NOE )=34.498     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1605.635        E(kin)=794.966       temperature=991.437    |
 | Etotal =810.669    grad(E)=67.016     E(BOND)=262.942    E(ANGL)=371.542    |
 | E(IMPR)=75.991     E(VDW )=16.346     E(CDIH)=46.803     E(NOE )=37.045     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1586.693        E(kin)=799.830       temperature=997.504    |
 | Etotal =786.862    grad(E)=64.311     E(BOND)=268.269    E(ANGL)=343.977    |
 | E(IMPR)=87.060     E(VDW )=18.966     E(CDIH)=45.647     E(NOE )=22.944     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1611.532        E(kin)=782.296       temperature=975.636    |
 | Etotal =829.237    grad(E)=68.523     E(BOND)=272.074    E(ANGL)=388.019    |
 | E(IMPR)=81.869     E(VDW )=19.198     E(CDIH)=48.791     E(NOE )=19.286     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1584.373        E(kin)=810.361       temperature=1010.637   |
 | Etotal =774.012    grad(E)=63.583     E(BOND)=245.032    E(ANGL)=350.173    |
 | E(IMPR)=90.460     E(VDW )=18.970     E(CDIH)=45.586     E(NOE )=23.791     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1622.004        E(kin)=829.279       temperature=1034.231   |
 | Etotal =792.725    grad(E)=65.575     E(BOND)=274.020    E(ANGL)=340.291    |
 | E(IMPR)=83.742     E(VDW )=18.111     E(CDIH)=61.323     E(NOE )=15.238     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1620.896        E(kin)=840.926       temperature=1048.756   |
 | Etotal =779.970    grad(E)=65.057     E(BOND)=256.988    E(ANGL)=338.433    |
 | E(IMPR)=93.010     E(VDW )=19.535     E(CDIH)=53.833     E(NOE )=18.170     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1607.526        E(kin)=732.706       temperature=913.790    |
 | Etotal =874.820    grad(E)=70.007     E(BOND)=296.794    E(ANGL)=400.273    |
 | E(IMPR)=74.495     E(VDW )=20.665     E(CDIH)=54.601     E(NOE )=27.991     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1601.248        E(kin)=819.288       temperature=1021.771   |
 | Etotal =781.960    grad(E)=62.269     E(BOND)=263.504    E(ANGL)=330.171    |
 | E(IMPR)=78.804     E(VDW )=21.255     E(CDIH)=59.228     E(NOE )=28.997     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1628.720        E(kin)=773.299       temperature=964.416    |
 | Etotal =855.421    grad(E)=67.496     E(BOND)=279.888    E(ANGL)=365.558    |
 | E(IMPR)=115.452    E(VDW )=19.042     E(CDIH)=54.983     E(NOE )=20.499     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1602.578        E(kin)=806.125       temperature=1005.355   |
 | Etotal =796.452    grad(E)=67.467     E(BOND)=260.633    E(ANGL)=372.600    |
 | E(IMPR)=73.912     E(VDW )=19.804     E(CDIH)=49.242     E(NOE )=20.261     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1596.335        E(kin)=852.441       temperature=1063.117   |
 | Etotal =743.894    grad(E)=65.441     E(BOND)=276.329    E(ANGL)=330.660    |
 | E(IMPR)=66.479     E(VDW )=20.424     E(CDIH)=39.969     E(NOE )=10.034     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1584.983        E(kin)=780.475       temperature=973.365    |
 | Etotal =804.508    grad(E)=67.371     E(BOND)=306.932    E(ANGL)=361.604    |
 | E(IMPR)=61.762     E(VDW )=20.654     E(CDIH)=45.819     E(NOE )=7.736      |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1594.927        E(kin)=804.723       temperature=1003.606   |
 | Etotal =790.204    grad(E)=65.509     E(BOND)=270.667    E(ANGL)=372.515    |
 | E(IMPR)=69.268     E(VDW )=21.474     E(CDIH)=36.060     E(NOE )=20.219     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1573.701        E(kin)=796.627       temperature=993.509    |
 | Etotal =777.074    grad(E)=67.397     E(BOND)=288.431    E(ANGL)=350.662    |
 | E(IMPR)=71.025     E(VDW )=21.929     E(CDIH)=25.905     E(NOE )=19.121     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1579.660        E(kin)=790.543       temperature=985.921    |
 | Etotal =789.117    grad(E)=67.927     E(BOND)=255.920    E(ANGL)=382.359    |
 | E(IMPR)=92.456     E(VDW )=21.435     E(CDIH)=20.177     E(NOE )=16.771     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1584.218        E(kin)=799.896       temperature=997.586    |
 | Etotal =784.322    grad(E)=64.771     E(BOND)=254.567    E(ANGL)=364.672    |
 | E(IMPR)=106.554    E(VDW )=20.618     E(CDIH)=26.401     E(NOE )=11.509     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1546.037        E(kin)=791.000       temperature=986.492    |
 | Etotal =755.037    grad(E)=64.920     E(BOND)=274.423    E(ANGL)=321.953    |
 | E(IMPR)=86.842     E(VDW )=23.019     E(CDIH)=30.245     E(NOE )=18.555     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1579.751        E(kin)=830.963       temperature=1036.331   |
 | Etotal =748.788    grad(E)=65.700     E(BOND)=249.035    E(ANGL)=349.413    |
 | E(IMPR)=75.746     E(VDW )=24.145     E(CDIH)=27.526     E(NOE )=22.923     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1588.133        E(kin)=797.781       temperature=994.948    |
 | Etotal =790.352    grad(E)=64.638     E(BOND)=267.913    E(ANGL)=353.561    |
 | E(IMPR)=90.224     E(VDW )=23.708     E(CDIH)=30.261     E(NOE )=24.686     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1580.176        E(kin)=831.794       temperature=1037.367   |
 | Etotal =748.382    grad(E)=66.138     E(BOND)=246.971    E(ANGL)=347.721    |
 | E(IMPR)=77.631     E(VDW )=22.402     E(CDIH)=30.080     E(NOE )=23.577     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1591.022        E(kin)=772.872       temperature=963.883    |
 | Etotal =818.150    grad(E)=65.842     E(BOND)=282.798    E(ANGL)=383.560    |
 | E(IMPR)=74.204     E(VDW )=23.655     E(CDIH)=26.349     E(NOE )=27.584     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1587.458        E(kin)=806.459       temperature=1005.771   |
 | Etotal =780.999    grad(E)=64.633     E(BOND)=252.456    E(ANGL)=393.206    |
 | E(IMPR)=77.223     E(VDW )=23.970     E(CDIH)=21.039     E(NOE )=13.106     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1562.417        E(kin)=769.056       temperature=959.124    |
 | Etotal =793.362    grad(E)=65.626     E(BOND)=245.370    E(ANGL)=396.263    |
 | E(IMPR)=87.630     E(VDW )=23.477     E(CDIH)=20.151     E(NOE )=20.470     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1574.673        E(kin)=778.616       temperature=971.047    |
 | Etotal =796.057    grad(E)=66.179     E(BOND)=279.076    E(ANGL)=384.314    |
 | E(IMPR)=76.705     E(VDW )=22.059     E(CDIH)=25.355     E(NOE )=8.548      |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1593.500        E(kin)=812.166       temperature=1012.889   |
 | Etotal =781.334    grad(E)=65.926     E(BOND)=261.938    E(ANGL)=381.998    |
 | E(IMPR)=74.207     E(VDW )=20.100     E(CDIH)=29.779     E(NOE )=13.313     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1574.328        E(kin)=805.229       temperature=1004.237   |
 | Etotal =769.099    grad(E)=63.611     E(BOND)=268.594    E(ANGL)=344.435    |
 | E(IMPR)=80.906     E(VDW )=18.439     E(CDIH)=35.979     E(NOE )=20.746     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1604.299        E(kin)=780.718       temperature=973.668    |
 | Etotal =823.581    grad(E)=67.392     E(BOND)=305.137    E(ANGL)=354.338    |
 | E(IMPR)=87.880     E(VDW )=17.826     E(CDIH)=34.709     E(NOE )=23.691     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1577.120        E(kin)=811.873       temperature=1012.523   |
 | Etotal =765.248    grad(E)=64.902     E(BOND)=272.289    E(ANGL)=342.131    |
 | E(IMPR)=90.636     E(VDW )=18.785     E(CDIH)=30.123     E(NOE )=11.285     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1553.287        E(kin)=813.669       temperature=1014.763   |
 | Etotal =739.618    grad(E)=65.436     E(BOND)=239.658    E(ANGL)=360.460    |
 | E(IMPR)=69.916     E(VDW )=19.292     E(CDIH)=32.528     E(NOE )=17.763     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1586.755        E(kin)=807.094       temperature=1006.563   |
 | Etotal =779.661    grad(E)=67.026     E(BOND)=278.511    E(ANGL)=343.632    |
 | E(IMPR)=89.889     E(VDW )=18.462     E(CDIH)=37.643     E(NOE )=11.523     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1572.687        E(kin)=816.234       temperature=1017.962   |
 | Etotal =756.453    grad(E)=63.990     E(BOND)=239.207    E(ANGL)=376.997    |
 | E(IMPR)=82.423     E(VDW )=17.501     E(CDIH)=28.309     E(NOE )=12.016     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1589.396        E(kin)=776.514       temperature=968.425    |
 | Etotal =812.882    grad(E)=68.245     E(BOND)=300.575    E(ANGL)=374.324    |
 | E(IMPR)=75.913     E(VDW )=14.846     E(CDIH)=34.729     E(NOE )=12.494     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1561.458        E(kin)=805.692       temperature=1004.814   |
 | Etotal =755.766    grad(E)=63.944     E(BOND)=258.559    E(ANGL)=361.198    |
 | E(IMPR)=75.279     E(VDW )=15.106     E(CDIH)=29.738     E(NOE )=15.886     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1559.950        E(kin)=777.600       temperature=969.780    |
 | Etotal =782.350    grad(E)=67.296     E(BOND)=277.788    E(ANGL)=371.901    |
 | E(IMPR)=80.868     E(VDW )=14.591     E(CDIH)=33.000     E(NOE )=4.203      |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1549.614        E(kin)=799.449       temperature=997.029    |
 | Etotal =750.164    grad(E)=66.472     E(BOND)=272.214    E(ANGL)=340.107    |
 | E(IMPR)=75.149     E(VDW )=15.350     E(CDIH)=27.627     E(NOE )=19.718     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1556.738        E(kin)=794.552       temperature=990.922    |
 | Etotal =762.185    grad(E)=65.391     E(BOND)=288.497    E(ANGL)=335.994    |
 | E(IMPR)=79.947     E(VDW )=14.774     E(CDIH)=19.636     E(NOE )=23.338     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1567.360        E(kin)=775.354       temperature=966.979    |
 | Etotal =792.005    grad(E)=65.147     E(BOND)=264.956    E(ANGL)=364.136    |
 | E(IMPR)=93.892     E(VDW )=14.501     E(CDIH)=19.638     E(NOE )=34.882     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1585.861        E(kin)=763.880       temperature=952.669    |
 | Etotal =821.981    grad(E)=66.694     E(BOND)=263.687    E(ANGL)=398.471    |
 | E(IMPR)=93.652     E(VDW )=13.523     E(CDIH)=31.509     E(NOE )=21.139     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1602.455        E(kin)=799.366       temperature=996.926    |
 | Etotal =803.089    grad(E)=66.951     E(BOND)=268.760    E(ANGL)=377.799    |
 | E(IMPR)=95.127     E(VDW )=14.948     E(CDIH)=35.860     E(NOE )=10.595     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1564.123        E(kin)=806.869       temperature=1006.282   |
 | Etotal =757.254    grad(E)=62.132     E(BOND)=265.595    E(ANGL)=330.613    |
 | E(IMPR)=90.517     E(VDW )=16.531     E(CDIH)=27.779     E(NOE )=26.219     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1591.046        E(kin)=763.476       temperature=952.165    |
 | Etotal =827.570    grad(E)=68.935     E(BOND)=287.249    E(ANGL)=379.199    |
 | E(IMPR)=90.813     E(VDW )=16.632     E(CDIH)=24.881     E(NOE )=28.796     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1572.925        E(kin)=844.192       temperature=1052.830   |
 | Etotal =728.733    grad(E)=64.804     E(BOND)=265.639    E(ANGL)=322.245    |
 | E(IMPR)=79.337     E(VDW )=16.629     E(CDIH)=26.813     E(NOE )=18.071     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1576.744        E(kin)=808.435       temperature=1008.235   |
 | Etotal =768.309    grad(E)=66.883     E(BOND)=279.606    E(ANGL)=341.447    |
 | E(IMPR)=86.997     E(VDW )=17.419     E(CDIH)=25.270     E(NOE )=17.570     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1560.376        E(kin)=784.581       temperature=978.486    |
 | Etotal =775.795    grad(E)=64.464     E(BOND)=252.762    E(ANGL)=386.415    |
 | E(IMPR)=70.210     E(VDW )=16.957     E(CDIH)=20.021     E(NOE )=29.429     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1559.615        E(kin)=798.423       temperature=995.749    |
 | Etotal =761.192    grad(E)=67.642     E(BOND)=295.348    E(ANGL)=339.066    |
 | E(IMPR)=74.731     E(VDW )=17.447     E(CDIH)=20.834     E(NOE )=13.766     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1581.170        E(kin)=795.502       temperature=992.107    |
 | Etotal =785.667    grad(E)=66.014     E(BOND)=245.714    E(ANGL)=386.735    |
 | E(IMPR)=89.731     E(VDW )=17.965     E(CDIH)=25.950     E(NOE )=19.572     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1587.266        E(kin)=826.891       temperature=1031.252   |
 | Etotal =760.375    grad(E)=66.394     E(BOND)=267.433    E(ANGL)=347.331    |
 | E(IMPR)=76.046     E(VDW )=18.019     E(CDIH)=28.114     E(NOE )=23.432     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1589.926        E(kin)=797.313       temperature=994.365    |
 | Etotal =792.613    grad(E)=66.597     E(BOND)=300.781    E(ANGL)=341.991    |
 | E(IMPR)=86.081     E(VDW )=16.817     E(CDIH)=18.588     E(NOE )=28.355     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1579.291        E(kin)=806.638       temperature=1005.995   |
 | Etotal =772.653    grad(E)=65.594     E(BOND)=274.193    E(ANGL)=360.805    |
 | E(IMPR)=76.909     E(VDW )=17.340     E(CDIH)=17.597     E(NOE )=25.809     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1578.609        E(kin)=802.081       temperature=1000.311   |
 | Etotal =776.528    grad(E)=67.549     E(BOND)=271.147    E(ANGL)=358.932    |
 | E(IMPR)=78.764     E(VDW )=18.693     E(CDIH)=23.235     E(NOE )=25.757     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1582.578        E(kin)=794.004       temperature=990.238    |
 | Etotal =788.574    grad(E)=69.254     E(BOND)=290.769    E(ANGL)=354.861    |
 | E(IMPR)=75.128     E(VDW )=16.638     E(CDIH)=25.432     E(NOE )=25.746     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1579.930        E(kin)=801.491       temperature=999.576    |
 | Etotal =778.439    grad(E)=67.110     E(BOND)=303.537    E(ANGL)=349.232    |
 | E(IMPR)=66.875     E(VDW )=16.034     E(CDIH)=26.415     E(NOE )=16.346     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1552.618        E(kin)=785.861       temperature=980.082    |
 | Etotal =766.757    grad(E)=65.941     E(BOND)=282.538    E(ANGL)=348.708    |
 | E(IMPR)=86.097     E(VDW )=14.842     E(CDIH)=22.316     E(NOE )=12.256     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1563.184        E(kin)=797.550       temperature=994.660    |
 | Etotal =765.634    grad(E)=66.690     E(BOND)=252.742    E(ANGL)=377.321    |
 | E(IMPR)=82.935     E(VDW )=14.312     E(CDIH)=23.865     E(NOE )=14.458     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1557.061        E(kin)=802.438       temperature=1000.757   |
 | Etotal =754.623    grad(E)=64.604     E(BOND)=253.317    E(ANGL)=371.220    |
 | E(IMPR)=74.696     E(VDW )=14.970     E(CDIH)=26.765     E(NOE )=13.655     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1575.924        E(kin)=797.449       temperature=994.535    |
 | Etotal =778.475    grad(E)=69.093     E(BOND)=293.317    E(ANGL)=348.221    |
 | E(IMPR)=84.393     E(VDW )=15.683     E(CDIH)=18.797     E(NOE )=18.064     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1553.677        E(kin)=805.899       temperature=1005.073   |
 | Etotal =747.778    grad(E)=64.037     E(BOND)=237.138    E(ANGL)=369.436    |
 | E(IMPR)=80.899     E(VDW )=16.012     E(CDIH)=25.405     E(NOE )=18.886     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1583.774        E(kin)=821.666       temperature=1024.736   |
 | Etotal =762.109    grad(E)=65.417     E(BOND)=250.291    E(ANGL)=366.608    |
 | E(IMPR)=83.577     E(VDW )=17.724     E(CDIH)=25.667     E(NOE )=18.242     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1580.213        E(kin)=783.944       temperature=977.691    |
 | Etotal =796.269    grad(E)=68.325     E(BOND)=291.664    E(ANGL)=341.782    |
 | E(IMPR)=88.434     E(VDW )=20.987     E(CDIH)=35.750     E(NOE )=17.652     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1597.508        E(kin)=821.098       temperature=1024.027   |
 | Etotal =776.410    grad(E)=63.474     E(BOND)=220.117    E(ANGL)=394.631    |
 | E(IMPR)=89.426     E(VDW )=24.262     E(CDIH)=33.761     E(NOE )=14.213     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1588.925        E(kin)=845.461       temperature=1054.412   |
 | Etotal =743.465    grad(E)=65.132     E(BOND)=259.975    E(ANGL)=299.349    |
 | E(IMPR)=97.348     E(VDW )=24.295     E(CDIH)=36.931     E(NOE )=25.567     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1588.056        E(kin)=796.217       temperature=992.998    |
 | Etotal =791.839    grad(E)=69.037     E(BOND)=287.010    E(ANGL)=342.378    |
 | E(IMPR)=82.523     E(VDW )=23.669     E(CDIH)=32.135     E(NOE )=24.124     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1605.278        E(kin)=821.057       temperature=1023.976   |
 | Etotal =784.222    grad(E)=67.122     E(BOND)=263.549    E(ANGL)=367.288    |
 | E(IMPR)=86.675     E(VDW )=20.626     E(CDIH)=28.459     E(NOE )=17.625     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1616.467        E(kin)=770.114       temperature=960.443    |
 | Etotal =846.353    grad(E)=70.539     E(BOND)=281.133    E(ANGL)=396.442    |
 | E(IMPR)=91.292     E(VDW )=19.299     E(CDIH)=34.112     E(NOE )=24.075     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1588.379        E(kin)=804.010       temperature=1002.717   |
 | Etotal =784.369    grad(E)=66.830     E(BOND)=292.805    E(ANGL)=331.985    |
 | E(IMPR)=88.378     E(VDW )=20.593     E(CDIH)=39.773     E(NOE )=10.836     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1595.289        E(kin)=844.551       temperature=1053.277   |
 | Etotal =750.738    grad(E)=66.535     E(BOND)=260.787    E(ANGL)=334.727    |
 | E(IMPR)=85.107     E(VDW )=20.787     E(CDIH)=36.608     E(NOE )=12.724     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1592.786        E(kin)=814.819       temperature=1016.197   |
 | Etotal =777.967    grad(E)=66.778     E(BOND)=286.159    E(ANGL)=339.775    |
 | E(IMPR)=86.224     E(VDW )=19.710     E(CDIH)=35.928     E(NOE )=10.171     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1572.341        E(kin)=808.962       temperature=1008.893   |
 | Etotal =763.379    grad(E)=65.408     E(BOND)=282.929    E(ANGL)=338.553    |
 | E(IMPR)=73.532     E(VDW )=19.119     E(CDIH)=29.983     E(NOE )=19.263     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1571.378        E(kin)=783.557       temperature=977.209    |
 | Etotal =787.821    grad(E)=67.260     E(BOND)=249.663    E(ANGL)=387.779    |
 | E(IMPR)=79.240     E(VDW )=20.622     E(CDIH)=31.395     E(NOE )=19.123     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1596.204        E(kin)=783.990       temperature=977.750    |
 | Etotal =812.213    grad(E)=69.078     E(BOND)=305.661    E(ANGL)=366.020    |
 | E(IMPR)=71.568     E(VDW )=20.391     E(CDIH)=30.204     E(NOE )=18.369     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1580.725        E(kin)=828.931       temperature=1033.797   |
 | Etotal =751.794    grad(E)=64.323     E(BOND)=250.321    E(ANGL)=371.035    |
 | E(IMPR)=73.515     E(VDW )=19.790     E(CDIH)=23.752     E(NOE )=13.380     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1569.474        E(kin)=857.530       temperature=1069.464   |
 | Etotal =711.944    grad(E)=64.578     E(BOND)=263.880    E(ANGL)=336.556    |
 | E(IMPR)=55.205     E(VDW )=17.156     E(CDIH)=25.186     E(NOE )=13.962     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1558.700        E(kin)=807.452       temperature=1007.010   |
 | Etotal =751.248    grad(E)=65.504     E(BOND)=262.276    E(ANGL)=356.683    |
 | E(IMPR)=76.613     E(VDW )=15.139     E(CDIH)=25.289     E(NOE )=15.248     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1571.736        E(kin)=769.130       temperature=959.216    |
 | Etotal =802.607    grad(E)=68.500     E(BOND)=310.827    E(ANGL)=356.736    |
 | E(IMPR)=83.051     E(VDW )=14.323     E(CDIH)=20.480     E(NOE )=17.190     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1595.481        E(kin)=810.069       temperature=1010.273   |
 | Etotal =785.412    grad(E)=65.837     E(BOND)=250.152    E(ANGL)=394.304    |
 | E(IMPR)=85.274     E(VDW )=15.664     E(CDIH)=29.936     E(NOE )=10.082     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1596.811        E(kin)=779.463       temperature=972.103    |
 | Etotal =817.348    grad(E)=65.104     E(BOND)=264.095    E(ANGL)=375.176    |
 | E(IMPR)=108.992    E(VDW )=18.456     E(CDIH)=34.405     E(NOE )=16.224     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1574.798        E(kin)=822.625       temperature=1025.933   |
 | Etotal =752.173    grad(E)=66.557     E(BOND)=254.496    E(ANGL)=350.269    |
 | E(IMPR)=79.245     E(VDW )=17.997     E(CDIH)=31.557     E(NOE )=18.608     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1584.378        E(kin)=757.949       temperature=945.272    |
 | Etotal =826.430    grad(E)=64.868     E(BOND)=289.381    E(ANGL)=378.791    |
 | E(IMPR)=86.195     E(VDW )=18.848     E(CDIH)=30.860     E(NOE )=22.353     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1576.727        E(kin)=790.356       temperature=985.689    |
 | Etotal =786.370    grad(E)=65.081     E(BOND)=294.996    E(ANGL)=362.456    |
 | E(IMPR)=64.375     E(VDW )=20.240     E(CDIH)=28.796     E(NOE )=15.507     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1603.748        E(kin)=825.138       temperature=1029.066   |
 | Etotal =778.610    grad(E)=67.254     E(BOND)=289.608    E(ANGL)=357.809    |
 | E(IMPR)=76.724     E(VDW )=18.998     E(CDIH)=21.636     E(NOE )=13.835     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1563.378        E(kin)=782.243       temperature=975.571    |
 | Etotal =781.135    grad(E)=67.498     E(BOND)=282.432    E(ANGL)=364.205    |
 | E(IMPR)=77.042     E(VDW )=18.473     E(CDIH)=26.695     E(NOE )=12.287     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1572.264        E(kin)=814.736       temperature=1016.094   |
 | Etotal =757.527    grad(E)=64.657     E(BOND)=260.061    E(ANGL)=343.952    |
 | E(IMPR)=88.924     E(VDW )=19.805     E(CDIH)=36.357     E(NOE )=8.428      |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1591.205        E(kin)=788.288       temperature=983.109    |
 | Etotal =802.917    grad(E)=66.837     E(BOND)=267.114    E(ANGL)=394.679    |
 | E(IMPR)=76.217     E(VDW )=19.226     E(CDIH)=36.211     E(NOE )=9.469      |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1595.596        E(kin)=779.593       temperature=972.265    |
 | Etotal =816.003    grad(E)=66.572     E(BOND)=290.724    E(ANGL)=382.692    |
 | E(IMPR)=80.470     E(VDW )=18.643     E(CDIH)=32.941     E(NOE )=10.533     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1574.677        E(kin)=816.622       temperature=1018.446   |
 | Etotal =758.055    grad(E)=63.347     E(BOND)=232.054    E(ANGL)=393.487    |
 | E(IMPR)=69.223     E(VDW )=19.108     E(CDIH)=34.126     E(NOE )=10.058     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1570.251        E(kin)=808.409       temperature=1008.203   |
 | Etotal =761.842    grad(E)=66.166     E(BOND)=285.412    E(ANGL)=338.810    |
 | E(IMPR)=73.870     E(VDW )=18.920     E(CDIH)=31.400     E(NOE )=13.429     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1588.945        E(kin)=827.556       temperature=1032.082   |
 | Etotal =761.389    grad(E)=65.404     E(BOND)=272.234    E(ANGL)=350.846    |
 | E(IMPR)=74.102     E(VDW )=19.107     E(CDIH)=38.686     E(NOE )=6.415      |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1585.862        E(kin)=801.963       temperature=1000.164   |
 | Etotal =783.900    grad(E)=67.233     E(BOND)=268.125    E(ANGL)=369.710    |
 | E(IMPR)=90.183     E(VDW )=17.969     E(CDIH)=28.966     E(NOE )=8.947      |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1577.031        E(kin)=824.024       temperature=1027.677   |
 | Etotal =753.007    grad(E)=64.492     E(BOND)=262.081    E(ANGL)=359.578    |
 | E(IMPR)=67.877     E(VDW )=17.758     E(CDIH)=28.650     E(NOE )=17.062     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1559.956        E(kin)=790.951       temperature=986.430    |
 | Etotal =769.005    grad(E)=66.957     E(BOND)=277.605    E(ANGL)=349.851    |
 | E(IMPR)=79.996     E(VDW )=17.978     E(CDIH)=24.559     E(NOE )=19.017     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1556.100        E(kin)=794.738       temperature=991.154    |
 | Etotal =761.362    grad(E)=64.185     E(BOND)=282.357    E(ANGL)=340.520    |
 | E(IMPR)=84.231     E(VDW )=17.988     E(CDIH)=26.383     E(NOE )=9.883      |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1573.842        E(kin)=809.564       temperature=1009.643   |
 | Etotal =764.278    grad(E)=66.063     E(BOND)=267.577    E(ANGL)=372.515    |
 | E(IMPR)=68.725     E(VDW )=18.732     E(CDIH)=24.662     E(NOE )=12.067     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1563.663        E(kin)=798.370       temperature=995.683    |
 | Etotal =765.292    grad(E)=64.980     E(BOND)=300.737    E(ANGL)=342.709    |
 | E(IMPR)=56.658     E(VDW )=19.630     E(CDIH)=30.254     E(NOE )=15.306     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1603.424        E(kin)=831.811       temperature=1037.389   |
 | Etotal =771.613    grad(E)=62.907     E(BOND)=237.626    E(ANGL)=361.695    |
 | E(IMPR)=87.838     E(VDW )=20.521     E(CDIH)=39.902     E(NOE )=24.032     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1579.450        E(kin)=838.064       temperature=1045.187   |
 | Etotal =741.386    grad(E)=61.639     E(BOND)=267.372    E(ANGL)=335.328    |
 | E(IMPR)=76.607     E(VDW )=20.446     E(CDIH)=29.317     E(NOE )=12.316     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1579.174        E(kin)=791.174       temperature=986.709    |
 | Etotal =788.000    grad(E)=66.393     E(BOND)=270.929    E(ANGL)=373.932    |
 | E(IMPR)=88.994     E(VDW )=16.722     E(CDIH)=19.467     E(NOE )=17.957     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1583.043        E(kin)=791.007       temperature=986.500    |
 | Etotal =792.036    grad(E)=68.699     E(BOND)=299.227    E(ANGL)=368.751    |
 | E(IMPR)=73.710     E(VDW )=14.197     E(CDIH)=26.612     E(NOE )=9.540      |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1588.046        E(kin)=798.748       temperature=996.154    |
 | Etotal =789.298    grad(E)=67.504     E(BOND)=280.729    E(ANGL)=374.705    |
 | E(IMPR)=81.288     E(VDW )=13.541     E(CDIH)=28.289     E(NOE )=10.747     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1560.960        E(kin)=803.719       temperature=1002.354   |
 | Etotal =757.241    grad(E)=66.082     E(BOND)=287.715    E(ANGL)=335.147    |
 | E(IMPR)=77.544     E(VDW )=13.271     E(CDIH)=30.184     E(NOE )=13.380     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1574.706        E(kin)=790.667       temperature=986.076    |
 | Etotal =784.039    grad(E)=67.573     E(BOND)=259.847    E(ANGL)=389.319    |
 | E(IMPR)=72.081     E(VDW )=13.705     E(CDIH)=29.056     E(NOE )=20.032     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1557.212        E(kin)=763.774       temperature=952.537    |
 | Etotal =793.438    grad(E)=67.465     E(BOND)=296.133    E(ANGL)=369.456    |
 | E(IMPR)=64.977     E(VDW )=12.831     E(CDIH)=27.273     E(NOE )=22.767     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1533.875        E(kin)=805.771       temperature=1004.913   |
 | Etotal =728.104    grad(E)=63.065     E(BOND)=224.866    E(ANGL)=373.362    |
 | E(IMPR)=65.549     E(VDW )=13.507     E(CDIH)=32.432     E(NOE )=18.387     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1570.529        E(kin)=795.894       temperature=992.595    |
 | Etotal =774.635    grad(E)=64.125     E(BOND)=249.950    E(ANGL)=391.343    |
 | E(IMPR)=71.596     E(VDW )=13.787     E(CDIH)=27.561     E(NOE )=20.397     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1570.687        E(kin)=784.291       temperature=978.125    |
 | Etotal =786.396    grad(E)=66.124     E(BOND)=259.779    E(ANGL)=388.720    |
 | E(IMPR)=81.343     E(VDW )=13.949     E(CDIH)=24.475     E(NOE )=18.129     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1562.829        E(kin)=791.293       temperature=986.857    |
 | Etotal =771.536    grad(E)=66.037     E(BOND)=267.943    E(ANGL)=366.042    |
 | E(IMPR)=76.428     E(VDW )=15.035     E(CDIH)=26.598     E(NOE )=19.490     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1587.034        E(kin)=814.328       temperature=1015.584   |
 | Etotal =772.706    grad(E)=64.533     E(BOND)=261.976    E(ANGL)=348.278    |
 | E(IMPR)=69.222     E(VDW )=16.049     E(CDIH)=39.417     E(NOE )=37.764     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2870.536        E(kin)=773.529       temperature=964.703    |
 | Etotal =2097.007   grad(E)=156.997    E(BOND)=317.455    E(ANGL)=962.567    |
 | E(IMPR)=747.321    E(VDW )=18.371     E(CDIH)=33.654     E(NOE )=17.639     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1779.323        E(kin)=857.599       temperature=1069.550   |
 | Etotal =921.724    grad(E)=101.531    E(BOND)=271.578    E(ANGL)=420.733    |
 | E(IMPR)=168.065    E(VDW )=16.469     E(CDIH)=28.231     E(NOE )=16.647     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1718.898        E(kin)=831.964       temperature=1037.580   |
 | Etotal =886.934    grad(E)=97.566     E(BOND)=313.454    E(ANGL)=335.891    |
 | E(IMPR)=170.447    E(VDW )=16.293     E(CDIH)=27.895     E(NOE )=22.954     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1706.572        E(kin)=823.294       temperature=1026.766   |
 | Etotal =883.278    grad(E)=96.264     E(BOND)=265.937    E(ANGL)=418.436    |
 | E(IMPR)=139.000    E(VDW )=18.437     E(CDIH)=28.353     E(NOE )=13.115     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1700.209        E(kin)=751.411       temperature=937.119    |
 | Etotal =948.797    grad(E)=97.767     E(BOND)=326.946    E(ANGL)=422.782    |
 | E(IMPR)=129.316    E(VDW )=17.919     E(CDIH)=33.107     E(NOE )=18.727     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1731.362        E(kin)=810.794       temperature=1011.178   |
 | Etotal =920.568    grad(E)=98.331     E(BOND)=245.350    E(ANGL)=443.732    |
 | E(IMPR)=149.037    E(VDW )=18.359     E(CDIH)=33.252     E(NOE )=30.838     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1708.517        E(kin)=817.580       temperature=1019.641   |
 | Etotal =890.936    grad(E)=98.062     E(BOND)=304.936    E(ANGL)=388.928    |
 | E(IMPR)=120.615    E(VDW )=19.406     E(CDIH)=32.039     E(NOE )=25.013     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1695.537        E(kin)=796.109       temperature=992.863    |
 | Etotal =899.428    grad(E)=96.023     E(BOND)=309.013    E(ANGL)=406.891    |
 | E(IMPR)=119.667    E(VDW )=20.719     E(CDIH)=32.487     E(NOE )=10.652     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1714.486        E(kin)=786.973       temperature=981.469    |
 | Etotal =927.513    grad(E)=98.337     E(BOND)=295.536    E(ANGL)=447.938    |
 | E(IMPR)=105.302    E(VDW )=18.871     E(CDIH)=34.894     E(NOE )=24.972     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1700.221        E(kin)=759.797       temperature=947.577    |
 | Etotal =940.424    grad(E)=99.014     E(BOND)=277.598    E(ANGL)=439.168    |
 | E(IMPR)=143.535    E(VDW )=18.641     E(CDIH)=33.029     E(NOE )=28.453     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1729.699        E(kin)=749.908       temperature=935.244    |
 | Etotal =979.790    grad(E)=104.908    E(BOND)=285.476    E(ANGL)=455.826    |
 | E(IMPR)=160.499    E(VDW )=19.870     E(CDIH)=40.012     E(NOE )=18.108     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1747.625        E(kin)=778.010       temperature=970.291    |
 | Etotal =969.615    grad(E)=103.627    E(BOND)=308.663    E(ANGL)=453.618    |
 | E(IMPR)=127.144    E(VDW )=19.305     E(CDIH)=32.918     E(NOE )=27.967     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1691.307        E(kin)=839.758       temperature=1047.300   |
 | Etotal =851.549    grad(E)=91.166     E(BOND)=300.045    E(ANGL)=369.747    |
 | E(IMPR)=110.504    E(VDW )=20.261     E(CDIH)=30.403     E(NOE )=20.588     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1715.795        E(kin)=832.150       temperature=1037.812   |
 | Etotal =883.645    grad(E)=99.962     E(BOND)=303.963    E(ANGL)=375.760    |
 | E(IMPR)=128.586    E(VDW )=22.600     E(CDIH)=33.544     E(NOE )=19.191     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1704.719        E(kin)=801.920       temperature=1000.110   |
 | Etotal =902.799    grad(E)=94.870     E(BOND)=282.542    E(ANGL)=432.364    |
 | E(IMPR)=115.983    E(VDW )=23.020     E(CDIH)=36.673     E(NOE )=12.216     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1702.199        E(kin)=773.546       temperature=964.724    |
 | Etotal =928.653    grad(E)=95.833     E(BOND)=284.003    E(ANGL)=432.796    |
 | E(IMPR)=133.977    E(VDW )=22.530     E(CDIH)=35.225     E(NOE )=20.122     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1706.051        E(kin)=839.745       temperature=1047.283   |
 | Etotal =866.306    grad(E)=94.103     E(BOND)=267.632    E(ANGL)=383.765    |
 | E(IMPR)=132.479    E(VDW )=23.813     E(CDIH)=32.801     E(NOE )=25.815     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1711.046        E(kin)=787.828       temperature=982.536    |
 | Etotal =923.217    grad(E)=98.558     E(BOND)=305.829    E(ANGL)=423.845    |
 | E(IMPR)=112.457    E(VDW )=24.170     E(CDIH)=35.143     E(NOE )=21.773     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1733.657        E(kin)=807.155       temperature=1006.639   |
 | Etotal =926.502    grad(E)=101.904    E(BOND)=316.853    E(ANGL)=443.490    |
 | E(IMPR)=87.308     E(VDW )=22.736     E(CDIH)=25.204     E(NOE )=30.911     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1700.615        E(kin)=790.691       temperature=986.106    |
 | Etotal =909.924    grad(E)=98.808     E(BOND)=290.394    E(ANGL)=437.062    |
 | E(IMPR)=116.698    E(VDW )=22.913     E(CDIH)=27.206     E(NOE )=15.651     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1726.594        E(kin)=780.857       temperature=973.842    |
 | Etotal =945.737    grad(E)=99.913     E(BOND)=322.766    E(ANGL)=439.305    |
 | E(IMPR)=100.741    E(VDW )=23.415     E(CDIH)=34.744     E(NOE )=24.766     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1731.694        E(kin)=794.756       temperature=991.176    |
 | Etotal =936.937    grad(E)=101.578    E(BOND)=311.100    E(ANGL)=428.462    |
 | E(IMPR)=118.141    E(VDW )=23.358     E(CDIH)=33.714     E(NOE )=22.162     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1709.149        E(kin)=824.909       temperature=1028.780   |
 | Etotal =884.241    grad(E)=100.234    E(BOND)=251.336    E(ANGL)=452.070    |
 | E(IMPR)=100.705    E(VDW )=22.226     E(CDIH)=32.603     E(NOE )=25.301     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1704.526        E(kin)=836.755       temperature=1043.555   |
 | Etotal =867.771    grad(E)=98.944     E(BOND)=245.456    E(ANGL)=417.119    |
 | E(IMPR)=119.351    E(VDW )=20.573     E(CDIH)=34.415     E(NOE )=30.857     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1702.534        E(kin)=817.915       temperature=1020.058   |
 | Etotal =884.620    grad(E)=94.936     E(BOND)=292.731    E(ANGL)=408.476    |
 | E(IMPR)=109.271    E(VDW )=20.615     E(CDIH)=38.559     E(NOE )=14.968     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1712.472        E(kin)=834.313       temperature=1040.509   |
 | Etotal =878.159    grad(E)=96.290     E(BOND)=256.846    E(ANGL)=439.387    |
 | E(IMPR)=107.519    E(VDW )=21.054     E(CDIH)=35.691     E(NOE )=17.662     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1703.498        E(kin)=785.565       temperature=979.713    |
 | Etotal =917.934    grad(E)=97.297     E(BOND)=322.942    E(ANGL)=379.965    |
 | E(IMPR)=141.115    E(VDW )=21.720     E(CDIH)=32.354     E(NOE )=19.837     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1682.355        E(kin)=780.072       temperature=972.863    |
 | Etotal =902.283    grad(E)=99.256     E(BOND)=321.041    E(ANGL)=411.911    |
 | E(IMPR)=103.615    E(VDW )=21.654     E(CDIH)=29.726     E(NOE )=14.333     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1701.845        E(kin)=815.134       temperature=1016.590   |
 | Etotal =886.710    grad(E)=96.955     E(BOND)=264.043    E(ANGL)=432.706    |
 | E(IMPR)=123.032    E(VDW )=21.827     E(CDIH)=27.651     E(NOE )=17.452     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1681.935        E(kin)=817.270       temperature=1019.254   |
 | Etotal =864.664    grad(E)=93.541     E(BOND)=277.035    E(ANGL)=408.842    |
 | E(IMPR)=110.276    E(VDW )=21.210     E(CDIH)=22.006     E(NOE )=25.295     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1698.490        E(kin)=768.256       temperature=958.127    |
 | Etotal =930.234    grad(E)=96.387     E(BOND)=330.420    E(ANGL)=420.880    |
 | E(IMPR)=102.150    E(VDW )=22.071     E(CDIH)=27.176     E(NOE )=27.536     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1698.316        E(kin)=786.883       temperature=981.357    |
 | Etotal =911.433    grad(E)=94.399     E(BOND)=294.543    E(ANGL)=443.531    |
 | E(IMPR)=93.166     E(VDW )=22.098     E(CDIH)=31.953     E(NOE )=26.142     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1724.742        E(kin)=848.439       temperature=1058.126   |
 | Etotal =876.303    grad(E)=94.726     E(BOND)=302.613    E(ANGL)=387.560    |
 | E(IMPR)=102.501    E(VDW )=21.566     E(CDIH)=36.667     E(NOE )=25.396     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1697.378        E(kin)=807.277       temperature=1006.791   |
 | Etotal =890.101    grad(E)=98.496     E(BOND)=267.153    E(ANGL)=410.793    |
 | E(IMPR)=142.683    E(VDW )=21.321     E(CDIH)=34.696     E(NOE )=13.455     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1702.156        E(kin)=791.451       temperature=987.054    |
 | Etotal =910.705    grad(E)=98.380     E(BOND)=292.473    E(ANGL)=477.828    |
 | E(IMPR)=79.738     E(VDW )=22.139     E(CDIH)=24.051     E(NOE )=14.476     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1715.369        E(kin)=775.910       temperature=967.672    |
 | Etotal =939.459    grad(E)=98.927     E(BOND)=271.578    E(ANGL)=455.288    |
 | E(IMPR)=126.920    E(VDW )=22.645     E(CDIH)=27.596     E(NOE )=35.432     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1716.135        E(kin)=782.032       temperature=975.307    |
 | Etotal =934.103    grad(E)=98.994     E(BOND)=307.107    E(ANGL)=443.839    |
 | E(IMPR)=114.221    E(VDW )=22.158     E(CDIH)=29.269     E(NOE )=17.510     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1675.148        E(kin)=849.350       temperature=1059.262   |
 | Etotal =825.798    grad(E)=93.471     E(BOND)=269.794    E(ANGL)=398.992    |
 | E(IMPR)=89.212     E(VDW )=22.846     E(CDIH)=22.292     E(NOE )=22.662     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1710.101        E(kin)=796.955       temperature=993.919    |
 | Etotal =913.145    grad(E)=99.933     E(BOND)=304.710    E(ANGL)=433.623    |
 | E(IMPR)=109.133    E(VDW )=21.941     E(CDIH)=24.128     E(NOE )=19.611     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1699.092        E(kin)=775.641       temperature=967.337    |
 | Etotal =923.451    grad(E)=96.965     E(BOND)=283.553    E(ANGL)=456.435    |
 | E(IMPR)=117.077    E(VDW )=21.523     E(CDIH)=30.552     E(NOE )=14.311     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1717.384        E(kin)=824.154       temperature=1027.840   |
 | Etotal =893.230    grad(E)=96.367     E(BOND)=279.738    E(ANGL)=447.618    |
 | E(IMPR)=99.761     E(VDW )=21.542     E(CDIH)=32.834     E(NOE )=11.737     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1725.783        E(kin)=813.989       temperature=1015.162   |
 | Etotal =911.794    grad(E)=99.048     E(BOND)=292.621    E(ANGL)=432.438    |
 | E(IMPR)=119.339    E(VDW )=21.098     E(CDIH)=30.324     E(NOE )=15.973     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1706.694        E(kin)=795.412       temperature=991.994    |
 | Etotal =911.281    grad(E)=98.372     E(BOND)=312.228    E(ANGL)=426.058    |
 | E(IMPR)=103.165    E(VDW )=21.551     E(CDIH)=32.565     E(NOE )=15.713     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1702.106        E(kin)=807.384       temperature=1006.925   |
 | Etotal =894.722    grad(E)=98.229     E(BOND)=301.532    E(ANGL)=410.338    |
 | E(IMPR)=114.586    E(VDW )=20.983     E(CDIH)=30.169     E(NOE )=17.115     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1705.632        E(kin)=813.930       temperature=1015.088   |
 | Etotal =891.702    grad(E)=99.638     E(BOND)=335.907    E(ANGL)=385.280    |
 | E(IMPR)=101.187    E(VDW )=21.762     E(CDIH)=32.454     E(NOE )=15.112     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1699.626        E(kin)=834.727       temperature=1041.025   |
 | Etotal =864.899    grad(E)=93.892     E(BOND)=272.485    E(ANGL)=425.707    |
 | E(IMPR)=94.622     E(VDW )=19.262     E(CDIH)=32.364     E(NOE )=20.460     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1706.550        E(kin)=801.680       temperature=999.811    |
 | Etotal =904.870    grad(E)=96.999     E(BOND)=300.425    E(ANGL)=416.181    |
 | E(IMPR)=113.420    E(VDW )=17.721     E(CDIH)=33.940     E(NOE )=23.183     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1680.533        E(kin)=775.583       temperature=967.264    |
 | Etotal =904.950    grad(E)=95.965     E(BOND)=273.500    E(ANGL)=452.976    |
 | E(IMPR)=114.995    E(VDW )=17.519     E(CDIH)=26.009     E(NOE )=19.950     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1706.684        E(kin)=812.984       temperature=1013.908   |
 | Etotal =893.701    grad(E)=98.350     E(BOND)=249.842    E(ANGL)=449.534    |
 | E(IMPR)=127.595    E(VDW )=15.766     E(CDIH)=28.773     E(NOE )=22.192     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1682.911        E(kin)=804.441       temperature=1003.254   |
 | Etotal =878.471    grad(E)=98.547     E(BOND)=274.401    E(ANGL)=424.562    |
 | E(IMPR)=119.906    E(VDW )=16.151     E(CDIH)=25.738     E(NOE )=17.713     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1686.229        E(kin)=815.645       temperature=1017.228   |
 | Etotal =870.583    grad(E)=97.118     E(BOND)=279.972    E(ANGL)=412.740    |
 | E(IMPR)=105.516    E(VDW )=15.685     E(CDIH)=24.706     E(NOE )=31.964     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1689.319        E(kin)=823.590       temperature=1027.136   |
 | Etotal =865.729    grad(E)=96.759     E(BOND)=334.557    E(ANGL)=368.187    |
 | E(IMPR)=100.690    E(VDW )=15.425     E(CDIH)=27.392     E(NOE )=19.478     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1695.128        E(kin)=784.882       temperature=978.861    |
 | Etotal =910.246    grad(E)=100.364    E(BOND)=276.472    E(ANGL)=465.252    |
 | E(IMPR)=120.322    E(VDW )=16.116     E(CDIH)=22.490     E(NOE )=9.594      |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1668.514        E(kin)=837.215       temperature=1044.128   |
 | Etotal =831.300    grad(E)=92.587     E(BOND)=242.235    E(ANGL)=436.195    |
 | E(IMPR)=100.178    E(VDW )=17.207     E(CDIH)=23.284     E(NOE )=12.199     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1697.334        E(kin)=767.259       temperature=956.883    |
 | Etotal =930.075    grad(E)=99.378     E(BOND)=322.818    E(ANGL)=450.003    |
 | E(IMPR)=97.248     E(VDW )=18.189     E(CDIH)=30.548     E(NOE )=11.269     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1708.191        E(kin)=813.750       temperature=1014.864   |
 | Etotal =894.441    grad(E)=102.249    E(BOND)=291.451    E(ANGL)=393.304    |
 | E(IMPR)=147.841    E(VDW )=16.182     E(CDIH)=30.231     E(NOE )=15.432     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1702.062        E(kin)=811.500       temperature=1012.058   |
 | Etotal =890.562    grad(E)=99.104     E(BOND)=285.559    E(ANGL)=412.864    |
 | E(IMPR)=124.885    E(VDW )=17.547     E(CDIH)=32.203     E(NOE )=17.504     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1712.853        E(kin)=821.451       temperature=1024.468   |
 | Etotal =891.402    grad(E)=101.608    E(BOND)=298.439    E(ANGL)=396.631    |
 | E(IMPR)=128.306    E(VDW )=17.437     E(CDIH)=37.615     E(NOE )=12.973     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1697.115        E(kin)=868.544       temperature=1083.200   |
 | Etotal =828.572    grad(E)=93.654     E(BOND)=238.995    E(ANGL)=425.670    |
 | E(IMPR)=93.073     E(VDW )=17.213     E(CDIH)=35.202     E(NOE )=18.418     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1720.136        E(kin)=754.806       temperature=941.352    |
 | Etotal =965.330    grad(E)=102.866    E(BOND)=329.846    E(ANGL)=443.198    |
 | E(IMPR)=119.704    E(VDW )=19.125     E(CDIH)=34.715     E(NOE )=18.742     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1721.205        E(kin)=848.508       temperature=1058.213   |
 | Etotal =872.697    grad(E)=100.454    E(BOND)=274.717    E(ANGL)=425.509    |
 | E(IMPR)=100.243    E(VDW )=18.562     E(CDIH)=32.628     E(NOE )=21.037     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1680.295        E(kin)=839.594       temperature=1047.095   |
 | Etotal =840.701    grad(E)=95.655     E(BOND)=276.311    E(ANGL)=383.988    |
 | E(IMPR)=106.899    E(VDW )=18.437     E(CDIH)=35.375     E(NOE )=19.691     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1705.080        E(kin)=821.938       temperature=1025.076   |
 | Etotal =883.142    grad(E)=101.107    E(BOND)=288.088    E(ANGL)=415.463    |
 | E(IMPR)=116.929    E(VDW )=17.939     E(CDIH)=33.068     E(NOE )=11.656     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1702.719        E(kin)=797.372       temperature=994.438    |
 | Etotal =905.348    grad(E)=101.142    E(BOND)=321.695    E(ANGL)=406.059    |
 | E(IMPR)=113.675    E(VDW )=18.244     E(CDIH)=33.438     E(NOE )=12.237     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1709.277        E(kin)=799.638       temperature=997.264    |
 | Etotal =909.639    grad(E)=98.232     E(BOND)=313.211    E(ANGL)=418.980    |
 | E(IMPR)=110.406    E(VDW )=20.105     E(CDIH)=36.693     E(NOE )=10.244     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1728.709        E(kin)=841.441       temperature=1049.399   |
 | Etotal =887.268    grad(E)=102.658    E(BOND)=282.981    E(ANGL)=414.012    |
 | E(IMPR)=121.810    E(VDW )=19.453     E(CDIH)=35.575     E(NOE )=13.438     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1713.857        E(kin)=803.476       temperature=1002.051   |
 | Etotal =910.381    grad(E)=99.751     E(BOND)=307.862    E(ANGL)=384.088    |
 | E(IMPR)=149.899    E(VDW )=19.006     E(CDIH)=30.236     E(NOE )=19.288     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1702.521        E(kin)=825.849       temperature=1029.953   |
 | Etotal =876.672    grad(E)=98.855     E(BOND)=239.899    E(ANGL)=451.137    |
 | E(IMPR)=119.248    E(VDW )=19.395     E(CDIH)=32.546     E(NOE )=14.446     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1701.043        E(kin)=761.361       temperature=949.527    |
 | Etotal =939.682    grad(E)=100.619    E(BOND)=332.326    E(ANGL)=443.518    |
 | E(IMPR)=98.079     E(VDW )=19.129     E(CDIH)=32.364     E(NOE )=14.266     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1682.931        E(kin)=836.871       temperature=1043.699   |
 | Etotal =846.060    grad(E)=91.263     E(BOND)=301.893    E(ANGL)=399.201    |
 | E(IMPR)=78.570     E(VDW )=18.810     E(CDIH)=31.522     E(NOE )=16.064     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1697.937        E(kin)=801.452       temperature=999.526    |
 | Etotal =896.485    grad(E)=98.292     E(BOND)=274.933    E(ANGL)=443.411    |
 | E(IMPR)=106.948    E(VDW )=19.898     E(CDIH)=34.738     E(NOE )=16.558     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1732.283        E(kin)=803.549       temperature=1002.141   |
 | Etotal =928.735    grad(E)=98.410     E(BOND)=301.114    E(ANGL)=454.204    |
 | E(IMPR)=95.314     E(VDW )=19.066     E(CDIH)=42.575     E(NOE )=16.462     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1709.821        E(kin)=782.240       temperature=975.567    |
 | Etotal =927.581    grad(E)=102.199    E(BOND)=341.225    E(ANGL)=408.147    |
 | E(IMPR)=103.341    E(VDW )=18.748     E(CDIH)=39.240     E(NOE )=16.880     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1693.964        E(kin)=849.130       temperature=1058.988   |
 | Etotal =844.834    grad(E)=96.209     E(BOND)=283.980    E(ANGL)=377.756    |
 | E(IMPR)=121.481    E(VDW )=16.833     E(CDIH)=24.942     E(NOE )=19.842     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1677.748        E(kin)=804.154       temperature=1002.896   |
 | Etotal =873.594    grad(E)=99.007     E(BOND)=312.889    E(ANGL)=383.475    |
 | E(IMPR)=115.259    E(VDW )=16.872     E(CDIH)=27.137     E(NOE )=17.962     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1691.201        E(kin)=787.494       temperature=982.119    |
 | Etotal =903.707    grad(E)=102.267    E(BOND)=323.587    E(ANGL)=405.798    |
 | E(IMPR)=112.036    E(VDW )=16.332     E(CDIH)=27.938     E(NOE )=18.016     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1694.592        E(kin)=804.018       temperature=1002.727   |
 | Etotal =890.574    grad(E)=97.421     E(BOND)=330.949    E(ANGL)=409.161    |
 | E(IMPR)=87.281     E(VDW )=15.435     E(CDIH)=31.009     E(NOE )=16.739     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1692.665        E(kin)=799.951       temperature=997.655    |
 | Etotal =892.714    grad(E)=96.616     E(BOND)=325.702    E(ANGL)=387.649    |
 | E(IMPR)=111.327    E(VDW )=16.138     E(CDIH)=34.205     E(NOE )=17.694     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1688.839        E(kin)=834.512       temperature=1040.757   |
 | Etotal =854.327    grad(E)=96.426     E(BOND)=316.889    E(ANGL)=386.441    |
 | E(IMPR)=86.430     E(VDW )=16.059     E(CDIH)=31.212     E(NOE )=17.296     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1688.091        E(kin)=805.705       temperature=1004.831   |
 | Etotal =882.385    grad(E)=98.421     E(BOND)=329.666    E(ANGL)=394.921    |
 | E(IMPR)=101.628    E(VDW )=14.438     E(CDIH)=28.331     E(NOE )=13.401     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1717.162        E(kin)=767.948       temperature=957.742    |
 | Etotal =949.214    grad(E)=105.573    E(BOND)=312.692    E(ANGL)=438.276    |
 | E(IMPR)=135.134    E(VDW )=15.707     E(CDIH)=27.900     E(NOE )=19.505     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1685.131        E(kin)=798.992       temperature=996.459    |
 | Etotal =886.139    grad(E)=100.898    E(BOND)=318.920    E(ANGL)=407.141    |
 | E(IMPR)=99.064     E(VDW )=14.792     E(CDIH)=30.521     E(NOE )=15.701     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1682.797        E(kin)=800.750       temperature=998.652    |
 | Etotal =882.046    grad(E)=102.323    E(BOND)=286.447    E(ANGL)=422.671    |
 | E(IMPR)=116.836    E(VDW )=14.205     E(CDIH)=27.415     E(NOE )=14.472     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1703.924        E(kin)=796.649       temperature=993.537    |
 | Etotal =907.275    grad(E)=102.146    E(BOND)=309.208    E(ANGL)=444.861    |
 | E(IMPR)=93.254     E(VDW )=14.025     E(CDIH)=26.197     E(NOE )=19.729     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1702.071        E(kin)=821.660       temperature=1024.729   |
 | Etotal =880.411    grad(E)=100.388    E(BOND)=300.148    E(ANGL)=414.417    |
 | E(IMPR)=99.903     E(VDW )=14.324     E(CDIH)=26.159     E(NOE )=25.461     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1685.109        E(kin)=824.699       temperature=1028.519   |
 | Etotal =860.410    grad(E)=99.413     E(BOND)=273.190    E(ANGL)=382.755    |
 | E(IMPR)=129.393    E(VDW )=14.884     E(CDIH)=37.863     E(NOE )=22.325     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1697.419        E(kin)=761.748       temperature=950.010    |
 | Etotal =935.671    grad(E)=106.416    E(BOND)=321.690    E(ANGL)=420.069    |
 | E(IMPR)=131.387    E(VDW )=13.858     E(CDIH)=28.754     E(NOE )=19.913     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1690.667        E(kin)=783.476       temperature=977.108    |
 | Etotal =907.191    grad(E)=105.062    E(BOND)=291.167    E(ANGL)=407.709    |
 | E(IMPR)=144.817    E(VDW )=14.453     E(CDIH)=32.094     E(NOE )=16.951     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1700.165        E(kin)=819.616       temperature=1022.180   |
 | Etotal =880.549    grad(E)=100.982    E(BOND)=291.518    E(ANGL)=396.850    |
 | E(IMPR)=122.670    E(VDW )=16.355     E(CDIH)=29.489     E(NOE )=23.666     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1700.460        E(kin)=776.106       temperature=967.916    |
 | Etotal =924.354    grad(E)=100.172    E(BOND)=299.241    E(ANGL)=422.908    |
 | E(IMPR)=131.212    E(VDW )=16.438     E(CDIH)=27.872     E(NOE )=26.683     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1691.669        E(kin)=800.497       temperature=998.335    |
 | Etotal =891.172    grad(E)=99.177     E(BOND)=263.430    E(ANGL)=416.195    |
 | E(IMPR)=138.520    E(VDW )=17.156     E(CDIH)=28.812     E(NOE )=27.059     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1688.819        E(kin)=794.360       temperature=990.682    |
 | Etotal =894.459    grad(E)=99.469     E(BOND)=279.818    E(ANGL)=435.009    |
 | E(IMPR)=123.802    E(VDW )=16.688     E(CDIH)=22.361     E(NOE )=16.781     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1688.717        E(kin)=834.707       temperature=1041.000   |
 | Etotal =854.011    grad(E)=99.163     E(BOND)=277.761    E(ANGL)=394.156    |
 | E(IMPR)=118.073    E(VDW )=15.562     E(CDIH)=24.976     E(NOE )=23.482     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1672.829        E(kin)=805.305       temperature=1004.331   |
 | Etotal =867.524    grad(E)=96.818     E(BOND)=251.214    E(ANGL)=419.068    |
 | E(IMPR)=141.022    E(VDW )=14.911     E(CDIH)=24.735     E(NOE )=16.574     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1684.962        E(kin)=790.216       temperature=985.514    |
 | Etotal =894.746    grad(E)=103.356    E(BOND)=304.876    E(ANGL)=413.072    |
 | E(IMPR)=113.910    E(VDW )=15.063     E(CDIH)=25.892     E(NOE )=21.932     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1669.243        E(kin)=834.410       temperature=1040.630   |
 | Etotal =834.833    grad(E)=99.511     E(BOND)=300.398    E(ANGL)=351.561    |
 | E(IMPR)=118.510    E(VDW )=15.555     E(CDIH)=29.524     E(NOE )=19.285     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1687.739        E(kin)=788.326       temperature=983.156    |
 | Etotal =899.414    grad(E)=101.815    E(BOND)=282.096    E(ANGL)=423.821    |
 | E(IMPR)=140.392    E(VDW )=14.516     E(CDIH)=27.054     E(NOE )=11.535     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1661.441        E(kin)=828.620       temperature=1033.409   |
 | Etotal =832.821    grad(E)=98.302     E(BOND)=295.746    E(ANGL)=378.795    |
 | E(IMPR)=106.718    E(VDW )=13.885     E(CDIH)=25.354     E(NOE )=12.322     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1666.200        E(kin)=779.299       temperature=971.899    |
 | Etotal =886.901    grad(E)=99.174     E(BOND)=287.999    E(ANGL)=414.165    |
 | E(IMPR)=124.149    E(VDW )=13.017     E(CDIH)=25.230     E(NOE )=22.341     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1700.620        E(kin)=791.271       temperature=986.829    |
 | Etotal =909.349    grad(E)=103.395    E(BOND)=329.502    E(ANGL)=410.712    |
 | E(IMPR)=112.066    E(VDW )=11.806     E(CDIH)=24.784     E(NOE )=20.481     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1668.009        E(kin)=826.011       temperature=1030.155   |
 | Etotal =841.998    grad(E)=100.392    E(BOND)=298.269    E(ANGL)=360.487    |
 | E(IMPR)=122.783    E(VDW )=12.097     E(CDIH)=27.234     E(NOE )=21.129     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1683.859        E(kin)=793.599       temperature=989.732    |
 | Etotal =890.261    grad(E)=99.050     E(BOND)=239.263    E(ANGL)=445.433    |
 | E(IMPR)=145.554    E(VDW )=12.268     E(CDIH)=25.214     E(NOE )=22.528     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1686.315        E(kin)=794.828       temperature=991.266    |
 | Etotal =891.487    grad(E)=102.790    E(BOND)=322.988    E(ANGL)=376.992    |
 | E(IMPR)=127.305    E(VDW )=12.231     E(CDIH)=30.724     E(NOE )=21.248     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1703.239        E(kin)=805.757       temperature=1004.896   |
 | Etotal =897.481    grad(E)=100.032    E(BOND)=275.060    E(ANGL)=404.931    |
 | E(IMPR)=146.801    E(VDW )=11.856     E(CDIH)=30.356     E(NOE )=28.477     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1713.600        E(kin)=780.297       temperature=973.143    |
 | Etotal =933.304    grad(E)=102.593    E(BOND)=317.833    E(ANGL)=428.298    |
 | E(IMPR)=113.647    E(VDW )=13.087     E(CDIH)=32.018     E(NOE )=28.420     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1713.363        E(kin)=777.061       temperature=969.107    |
 | Etotal =936.302    grad(E)=100.393    E(BOND)=286.646    E(ANGL)=464.611    |
 | E(IMPR)=118.313    E(VDW )=12.627     E(CDIH)=29.687     E(NOE )=24.418     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1686.499        E(kin)=765.990       temperature=955.301    |
 | Etotal =920.509    grad(E)=97.960     E(BOND)=330.484    E(ANGL)=403.843    |
 | E(IMPR)=113.308    E(VDW )=12.538     E(CDIH)=25.385     E(NOE )=34.950     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1673.028        E(kin)=786.076       temperature=980.350    |
 | Etotal =886.952    grad(E)=99.046     E(BOND)=306.785    E(ANGL)=420.462    |
 | E(IMPR)=106.452    E(VDW )=11.797     E(CDIH)=21.525     E(NOE )=19.930     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1672.650        E(kin)=789.733       temperature=984.912    |
 | Etotal =882.917    grad(E)=101.472    E(BOND)=329.487    E(ANGL)=370.472    |
 | E(IMPR)=122.369    E(VDW )=11.845     E(CDIH)=26.859     E(NOE )=21.884     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1691.630        E(kin)=782.292       temperature=975.631    |
 | Etotal =909.338    grad(E)=102.896    E(BOND)=306.862    E(ANGL)=408.205    |
 | E(IMPR)=123.735    E(VDW )=11.904     E(CDIH)=39.189     E(NOE )=19.443     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1689.988        E(kin)=857.520       temperature=1069.452   |
 | Etotal =832.467    grad(E)=94.711     E(BOND)=263.554    E(ANGL)=377.057    |
 | E(IMPR)=118.274    E(VDW )=12.056     E(CDIH)=37.819     E(NOE )=23.708     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1695.656        E(kin)=841.225       temperature=1049.130   |
 | Etotal =854.430    grad(E)=98.313     E(BOND)=294.299    E(ANGL)=394.287    |
 | E(IMPR)=106.153    E(VDW )=12.085     E(CDIH)=35.931     E(NOE )=11.675     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1678.001        E(kin)=820.653       temperature=1023.473   |
 | Etotal =857.348    grad(E)=94.920     E(BOND)=284.946    E(ANGL)=421.309    |
 | E(IMPR)=89.498     E(VDW )=12.920     E(CDIH)=40.438     E(NOE )=8.236      |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1683.556        E(kin)=812.184       temperature=1012.911   |
 | Etotal =871.372    grad(E)=97.010     E(BOND)=325.400    E(ANGL)=380.574    |
 | E(IMPR)=108.486    E(VDW )=14.086     E(CDIH)=34.745     E(NOE )=8.082      |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1682.041        E(kin)=768.270       temperature=958.144    |
 | Etotal =913.771    grad(E)=102.015    E(BOND)=326.855    E(ANGL)=394.974    |
 | E(IMPR)=123.757    E(VDW )=15.779     E(CDIH)=38.344     E(NOE )=14.062     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1698.950        E(kin)=778.292       temperature=970.643    |
 | Etotal =920.658    grad(E)=101.845    E(BOND)=273.125    E(ANGL)=479.697    |
 | E(IMPR)=98.644     E(VDW )=16.188     E(CDIH)=38.480     E(NOE )=14.525     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1714.182        E(kin)=798.306       temperature=995.603    |
 | Etotal =915.876    grad(E)=105.883    E(BOND)=302.095    E(ANGL)=411.998    |
 | E(IMPR)=129.603    E(VDW )=16.424     E(CDIH)=41.009     E(NOE )=14.747     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1702.109        E(kin)=786.507       temperature=980.888    |
 | Etotal =915.602    grad(E)=103.812    E(BOND)=289.002    E(ANGL)=437.369    |
 | E(IMPR)=122.304    E(VDW )=15.791     E(CDIH)=34.540     E(NOE )=16.597     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1678.310        E(kin)=823.982       temperature=1027.625   |
 | Etotal =854.328    grad(E)=99.242     E(BOND)=282.927    E(ANGL)=407.970    |
 | E(IMPR)=102.167    E(VDW )=15.556     E(CDIH)=30.211     E(NOE )=15.497     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1697.850        E(kin)=821.328       temperature=1024.315   |
 | Etotal =876.522    grad(E)=100.061    E(BOND)=272.719    E(ANGL)=407.360    |
 | E(IMPR)=134.971    E(VDW )=16.469     E(CDIH)=31.997     E(NOE )=13.007     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1680.858        E(kin)=811.573       temperature=1012.149   |
 | Etotal =869.284    grad(E)=99.251     E(BOND)=273.754    E(ANGL)=432.773    |
 | E(IMPR)=106.610    E(VDW )=16.719     E(CDIH)=27.141     E(NOE )=12.288     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1703.526        E(kin)=786.683       temperature=981.108    |
 | Etotal =916.843    grad(E)=101.306    E(BOND)=310.376    E(ANGL)=416.621    |
 | E(IMPR)=117.445    E(VDW )=18.694     E(CDIH)=27.667     E(NOE )=26.041     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1728.666        E(kin)=820.122       temperature=1022.810   |
 | Etotal =908.545    grad(E)=96.826     E(BOND)=325.694    E(ANGL)=399.545    |
 | E(IMPR)=105.709    E(VDW )=19.515     E(CDIH)=37.706     E(NOE )=20.376     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1713.415        E(kin)=757.313       temperature=944.479    |
 | Etotal =956.101    grad(E)=101.122    E(BOND)=321.780    E(ANGL)=431.820    |
 | E(IMPR)=131.466    E(VDW )=18.854     E(CDIH)=34.322     E(NOE )=17.859     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1694.363        E(kin)=822.838       temperature=1026.199   |
 | Etotal =871.525    grad(E)=100.111    E(BOND)=293.966    E(ANGL)=403.627    |
 | E(IMPR)=115.606    E(VDW )=18.224     E(CDIH)=25.646     E(NOE )=14.455     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1716.132        E(kin)=774.270       temperature=965.627    |
 | Etotal =941.862    grad(E)=105.824    E(BOND)=314.066    E(ANGL)=441.214    |
 | E(IMPR)=123.305    E(VDW )=16.933     E(CDIH)=29.944     E(NOE )=16.398     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1719.388        E(kin)=811.095       temperature=1011.553   |
 | Etotal =908.293    grad(E)=103.455    E(BOND)=310.239    E(ANGL)=400.037    |
 | E(IMPR)=125.394    E(VDW )=16.052     E(CDIH)=31.948     E(NOE )=24.622     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1701.122        E(kin)=793.191       temperature=989.224    |
 | Etotal =907.931    grad(E)=102.003    E(BOND)=306.833    E(ANGL)=420.612    |
 | E(IMPR)=119.895    E(VDW )=15.916     E(CDIH)=27.311     E(NOE )=17.363     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1701.866        E(kin)=819.735       temperature=1022.329   |
 | Etotal =882.131    grad(E)=98.589     E(BOND)=309.014    E(ANGL)=386.115    |
 | E(IMPR)=125.861    E(VDW )=17.168     E(CDIH)=26.057     E(NOE )=17.915     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1708.013        E(kin)=758.877       temperature=946.430    |
 | Etotal =949.135    grad(E)=107.484    E(BOND)=275.720    E(ANGL)=453.277    |
 | E(IMPR)=155.275    E(VDW )=17.927     E(CDIH)=23.903     E(NOE )=23.033     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1738.811        E(kin)=807.989       temperature=1007.680   |
 | Etotal =930.822    grad(E)=100.860    E(BOND)=298.439    E(ANGL)=440.607    |
 | E(IMPR)=128.176    E(VDW )=18.228     E(CDIH)=24.927     E(NOE )=20.445     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1714.977        E(kin)=809.472       temperature=1009.529   |
 | Etotal =905.505    grad(E)=105.000    E(BOND)=262.804    E(ANGL)=455.953    |
 | E(IMPR)=119.830    E(VDW )=18.310     E(CDIH)=25.016     E(NOE )=23.592     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1681.261        E(kin)=816.490       temperature=1018.281   |
 | Etotal =864.771    grad(E)=95.770     E(BOND)=286.386    E(ANGL)=400.399    |
 | E(IMPR)=108.638    E(VDW )=19.400     E(CDIH)=31.975     E(NOE )=17.974     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1715.360        E(kin)=846.631       temperature=1055.871   |
 | Etotal =868.729    grad(E)=98.338     E(BOND)=275.868    E(ANGL)=426.432    |
 | E(IMPR)=98.660     E(VDW )=19.469     E(CDIH)=33.196     E(NOE )=15.104     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2956.732        E(kin)=765.306       temperature=954.448    |
 | Etotal =2191.426   grad(E)=118.576    E(BOND)=329.108    E(ANGL)=443.193    |
 | E(IMPR)=122.678    E(VDW )=14.241     E(CDIH)=1262.551   E(NOE )=19.654     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1564.588        E(kin)=712.614       temperature=888.733    |
 | Etotal =851.974    grad(E)=78.961     E(BOND)=199.919    E(ANGL)=414.437    |
 | E(IMPR)=98.283     E(VDW )=18.203     E(CDIH)=38.581     E(NOE )=82.550     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.935508     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1571.151        E(kin)=712.614       temperature=888.733    |
 | Etotal =858.538    grad(E)=78.963     E(BOND)=199.919    E(ANGL)=414.437    |
 | E(IMPR)=98.283     E(VDW )=24.766     E(CDIH)=38.581     E(NOE )=82.550     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1539.335        E(kin)=708.484       temperature=883.582    |
 | Etotal =830.851    grad(E)=77.664     E(BOND)=237.855    E(ANGL)=352.898    |
 | E(IMPR)=83.465     E(VDW )=16.025     E(CDIH)=52.998     E(NOE )=87.609     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.981758     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1544.627        E(kin)=708.484       temperature=883.582    |
 | Etotal =836.143    grad(E)=77.667     E(BOND)=237.855    E(ANGL)=352.898    |
 | E(IMPR)=83.465     E(VDW )=21.317     E(CDIH)=52.998     E(NOE )=87.609     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1442.438        E(kin)=658.515       temperature=821.264    |
 | Etotal =783.923    grad(E)=77.664     E(BOND)=196.375    E(ANGL)=383.157    |
 | E(IMPR)=81.176     E(VDW )=21.637     E(CDIH)=14.646     E(NOE )=86.931     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.966193     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1449.686        E(kin)=658.515       temperature=821.264    |
 | Etotal =791.171    grad(E)=77.665     E(BOND)=196.375    E(ANGL)=383.157    |
 | E(IMPR)=81.176     E(VDW )=28.886     E(CDIH)=14.646     E(NOE )=86.931     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1391.021        E(kin)=633.982       temperature=790.667    |
 | Etotal =757.039    grad(E)=79.781     E(BOND)=205.782    E(ANGL)=344.065    |
 | E(IMPR)=67.025     E(VDW )=24.037     E(CDIH)=30.275     E(NOE )=85.854     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988334     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1398.970        E(kin)=633.982       temperature=790.667    |
 | Etotal =764.988    grad(E)=79.783     E(BOND)=205.782    E(ANGL)=344.065    |
 | E(IMPR)=67.025     E(VDW )=31.986     E(CDIH)=30.275     E(NOE )=85.854     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1343.270        E(kin)=604.002       temperature=753.278    |
 | Etotal =739.268    grad(E)=80.171     E(BOND)=197.181    E(ANGL)=317.736    |
 | E(IMPR)=95.481     E(VDW )=19.640     E(CDIH)=42.713     E(NOE )=66.517     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00437     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1349.199        E(kin)=604.002       temperature=753.278    |
 | Etotal =745.196    grad(E)=80.179     E(BOND)=197.181    E(ANGL)=317.736    |
 | E(IMPR)=95.481     E(VDW )=25.568     E(CDIH)=42.713     E(NOE )=66.517     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1255.864        E(kin)=557.194       temperature=694.901    |
 | Etotal =698.670    grad(E)=81.038     E(BOND)=192.616    E(ANGL)=317.177    |
 | E(IMPR)=65.843     E(VDW )=24.535     E(CDIH)=26.316     E(NOE )=72.184     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992716     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1263.312        E(kin)=557.194       temperature=694.901    |
 | Etotal =706.118    grad(E)=81.040     E(BOND)=192.616    E(ANGL)=317.177    |
 | E(IMPR)=65.843     E(VDW )=31.982     E(CDIH)=26.316     E(NOE )=72.184     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1144.414        E(kin)=496.675       temperature=619.425    |
 | Etotal =647.739    grad(E)=75.526     E(BOND)=175.420    E(ANGL)=304.513    |
 | E(IMPR)=68.111     E(VDW )=29.459     E(CDIH)=34.274     E(NOE )=35.962     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.952962     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1153.011        E(kin)=496.675       temperature=619.425    |
 | Etotal =656.336    grad(E)=75.534     E(BOND)=175.420    E(ANGL)=304.513    |
 | E(IMPR)=68.111     E(VDW )=38.056     E(CDIH)=34.274     E(NOE )=35.962     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1118.875        E(kin)=471.619       temperature=588.177    |
 | Etotal =647.256    grad(E)=75.409     E(BOND)=160.132    E(ANGL)=301.207    |
 | E(IMPR)=65.051     E(VDW )=40.400     E(CDIH)=33.688     E(NOE )=46.779     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.980295     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1131.163        E(kin)=471.619       temperature=588.177    |
 | Etotal =659.544    grad(E)=75.409     E(BOND)=160.132    E(ANGL)=301.207    |
 | E(IMPR)=65.051     E(VDW )=52.688     E(CDIH)=33.688     E(NOE )=46.779     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1032.329        E(kin)=428.321       temperature=534.179    |
 | Etotal =604.008    grad(E)=74.223     E(BOND)=165.277    E(ANGL)=247.019    |
 | E(IMPR)=59.204     E(VDW )=23.958     E(CDIH)=30.134     E(NOE )=78.415     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.971234     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1037.888        E(kin)=428.321       temperature=534.179    |
 | Etotal =609.566    grad(E)=74.226     E(BOND)=165.277    E(ANGL)=247.019    |
 | E(IMPR)=59.204     E(VDW )=29.517     E(CDIH)=30.134     E(NOE )=78.415     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=942.097         E(kin)=420.283       temperature=524.154    |
 | Etotal =521.814    grad(E)=68.241     E(BOND)=159.358    E(ANGL)=195.759    |
 | E(IMPR)=43.628     E(VDW )=32.815     E(CDIH)=17.048     E(NOE )=73.205     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04831     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=949.873         E(kin)=420.283       temperature=524.154    |
 | Etotal =529.590    grad(E)=68.257     E(BOND)=159.358    E(ANGL)=195.759    |
 | E(IMPR)=43.628     E(VDW )=40.592     E(CDIH)=17.048     E(NOE )=73.205     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=841.050         E(kin)=360.030       temperature=449.009    |
 | Etotal =481.020    grad(E)=63.799     E(BOND)=141.795    E(ANGL)=184.020    |
 | E(IMPR)=33.271     E(VDW )=30.890     E(CDIH)=30.323     E(NOE )=60.722     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997799     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=846.733         E(kin)=360.030       temperature=449.009    |
 | Etotal =486.703    grad(E)=63.820     E(BOND)=141.795    E(ANGL)=184.020    |
 | E(IMPR)=33.271     E(VDW )=36.573     E(CDIH)=30.323     E(NOE )=60.722     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=784.585         E(kin)=328.074       temperature=409.155    |
 | Etotal =456.511    grad(E)=60.774     E(BOND)=111.096    E(ANGL)=192.569    |
 | E(IMPR)=41.155     E(VDW )=29.308     E(CDIH)=16.426     E(NOE )=65.958     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02289     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=789.730         E(kin)=328.074       temperature=409.155    |
 | Etotal =461.656    grad(E)=60.788     E(BOND)=111.096    E(ANGL)=192.569    |
 | E(IMPR)=41.155     E(VDW )=34.452     E(CDIH)=16.426     E(NOE )=65.958     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=702.881         E(kin)=265.656       temperature=331.312    |
 | Etotal =437.225    grad(E)=61.265     E(BOND)=116.105    E(ANGL)=160.385    |
 | E(IMPR)=39.853     E(VDW )=39.467     E(CDIH)=30.549     E(NOE )=50.865     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.946605     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=710.843         E(kin)=265.656       temperature=331.312    |
 | Etotal =445.187    grad(E)=61.304     E(BOND)=116.105    E(ANGL)=160.385    |
 | E(IMPR)=39.853     E(VDW )=47.429     E(CDIH)=30.549     E(NOE )=50.865     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=613.899         E(kin)=242.535       temperature=302.476    |
 | Etotal =371.364    grad(E)=53.264     E(BOND)=92.898     E(ANGL)=133.302    |
 | E(IMPR)=34.447     E(VDW )=25.786     E(CDIH)=14.627     E(NOE )=70.305     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00825     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=616.745         E(kin)=242.535       temperature=302.476    |
 | Etotal =374.210    grad(E)=53.306     E(BOND)=92.898     E(ANGL)=133.302    |
 | E(IMPR)=34.447     E(VDW )=28.632     E(CDIH)=14.627     E(NOE )=70.305     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=516.962         E(kin)=194.212       temperature=242.211    |
 | Etotal =322.749    grad(E)=50.249     E(BOND)=87.753     E(ANGL)=117.172    |
 | E(IMPR)=28.590     E(VDW )=14.938     E(CDIH)=12.557     E(NOE )=61.739     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968844     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=517.127         E(kin)=194.212       temperature=242.211    |
 | Etotal =322.914    grad(E)=50.245     E(BOND)=87.753     E(ANGL)=117.172    |
 | E(IMPR)=28.590     E(VDW )=15.103     E(CDIH)=12.557     E(NOE )=61.739     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=429.735         E(kin)=161.542       temperature=201.466    |
 | Etotal =268.193    grad(E)=42.664     E(BOND)=55.148     E(ANGL)=96.391     |
 | E(IMPR)=25.514     E(VDW )=12.708     E(CDIH)=16.196     E(NOE )=62.237     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00733     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=429.540         E(kin)=161.542       temperature=201.466    |
 | Etotal =267.998    grad(E)=42.668     E(BOND)=55.148     E(ANGL)=96.391     |
 | E(IMPR)=25.514     E(VDW )=12.513     E(CDIH)=16.196     E(NOE )=62.237     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=353.212         E(kin)=112.016       temperature=139.701    |
 | Etotal =241.195    grad(E)=39.891     E(BOND)=51.995     E(ANGL)=82.238     |
 | E(IMPR)=18.656     E(VDW )=9.014      E(CDIH)=13.540     E(NOE )=65.753     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.931338     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=351.214         E(kin)=112.016       temperature=139.701    |
 | Etotal =239.198    grad(E)=39.904     E(BOND)=51.995     E(ANGL)=82.238     |
 | E(IMPR)=18.656     E(VDW )=7.016      E(CDIH)=13.540     E(NOE )=65.753     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=269.852         E(kin)=86.018        temperature=107.276    |
 | Etotal =183.834    grad(E)=31.132     E(BOND)=34.700     E(ANGL)=51.439     |
 | E(IMPR)=13.911     E(VDW )=7.373      E(CDIH)=13.504     E(NOE )=62.908     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.07276     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =143.988    grad(E)=3.213      E(BOND)=7.091      E(ANGL)=24.366     |
 | E(IMPR)=4.039      E(VDW )=32.671     E(CDIH)=13.260     E(NOE )=62.562     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =138.859    grad(E)=2.563      E(BOND)=6.244      E(ANGL)=25.215     |
 | E(IMPR)=4.003      E(VDW )=28.020     E(CDIH)=12.845     E(NOE )=62.531     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =136.057    grad(E)=1.488      E(BOND)=6.474      E(ANGL)=25.196     |
 | E(IMPR)=3.345      E(VDW )=25.880     E(CDIH)=12.034     E(NOE )=63.127     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =134.312    grad(E)=1.048      E(BOND)=6.126      E(ANGL)=25.365     |
 | E(IMPR)=3.087      E(VDW )=24.513     E(CDIH)=11.947     E(NOE )=63.274     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0001 -----------------------
 | Etotal =133.116    grad(E)=1.109      E(BOND)=5.724      E(ANGL)=24.810     |
 | E(IMPR)=3.276      E(VDW )=24.430     E(CDIH)=12.672     E(NOE )=62.205     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =132.289    grad(E)=0.799      E(BOND)=6.197      E(ANGL)=24.464     |
 | E(IMPR)=3.159      E(VDW )=23.899     E(CDIH)=12.572     E(NOE )=61.999     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0001 -----------------------
 | Etotal =131.292    grad(E)=1.102      E(BOND)=5.907      E(ANGL)=24.266     |
 | E(IMPR)=3.191      E(VDW )=22.826     E(CDIH)=12.312     E(NOE )=62.789     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =130.361    grad(E)=0.966      E(BOND)=5.585      E(ANGL)=23.891     |
 | E(IMPR)=3.168      E(VDW )=22.173     E(CDIH)=12.698     E(NOE )=62.846     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0001 -----------------------
 | Etotal =129.548    grad(E)=0.820      E(BOND)=5.439      E(ANGL)=23.310     |
 | E(IMPR)=3.311      E(VDW )=21.712     E(CDIH)=13.363     E(NOE )=62.413     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =128.822    grad(E)=1.171      E(BOND)=5.489      E(ANGL)=23.503     |
 | E(IMPR)=3.248      E(VDW )=21.320     E(CDIH)=13.066     E(NOE )=62.195     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =128.303    grad(E)=0.656      E(BOND)=5.487      E(ANGL)=23.608     |
 | E(IMPR)=3.137      E(VDW )=20.896     E(CDIH)=12.564     E(NOE )=62.611     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.974    grad(E)=0.686      E(BOND)=5.459      E(ANGL)=23.776     |
 | E(IMPR)=3.203      E(VDW )=20.371     E(CDIH)=12.507     E(NOE )=62.658     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =127.537    grad(E)=0.785      E(BOND)=5.352      E(ANGL)=23.840     |
 | E(IMPR)=3.257      E(VDW )=20.171     E(CDIH)=12.588     E(NOE )=62.328     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.060    grad(E)=0.915      E(BOND)=5.464      E(ANGL)=23.230     |
 | E(IMPR)=3.105      E(VDW )=20.203     E(CDIH)=12.505     E(NOE )=62.554     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =126.762    grad(E)=0.528      E(BOND)=5.349      E(ANGL)=22.998     |
 | E(IMPR)=3.025      E(VDW )=20.204     E(CDIH)=12.174     E(NOE )=63.011     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =126.540    grad(E)=0.481      E(BOND)=5.375      E(ANGL)=23.112     |
 | E(IMPR)=3.012      E(VDW )=19.814     E(CDIH)=12.012     E(NOE )=63.216     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =126.373    grad(E)=0.393      E(BOND)=5.529      E(ANGL)=23.081     |
 | E(IMPR)=3.027      E(VDW )=19.700     E(CDIH)=12.148     E(NOE )=62.889     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.223    grad(E)=0.405      E(BOND)=5.433      E(ANGL)=23.151     |
 | E(IMPR)=3.030      E(VDW )=19.626     E(CDIH)=12.178     E(NOE )=62.805     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =126.083    grad(E)=0.351      E(BOND)=5.447      E(ANGL)=23.083     |
 | E(IMPR)=3.023      E(VDW )=19.697     E(CDIH)=12.109     E(NOE )=62.724     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.996    grad(E)=0.226      E(BOND)=5.402      E(ANGL)=23.138     |
 | E(IMPR)=3.040      E(VDW )=19.690     E(CDIH)=12.197     E(NOE )=62.529     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =125.928    grad(E)=0.277      E(BOND)=5.450      E(ANGL)=23.148     |
 | E(IMPR)=3.065      E(VDW )=19.574     E(CDIH)=12.224     E(NOE )=62.468     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.872    grad(E)=0.262      E(BOND)=5.431      E(ANGL)=23.106     |
 | E(IMPR)=3.051      E(VDW )=19.499     E(CDIH)=12.231     E(NOE )=62.554     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =125.819    grad(E)=0.266      E(BOND)=5.368      E(ANGL)=23.000     |
 | E(IMPR)=3.059      E(VDW )=19.521     E(CDIH)=12.346     E(NOE )=62.525     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.775    grad(E)=0.202      E(BOND)=5.357      E(ANGL)=22.889     |
 | E(IMPR)=3.043      E(VDW )=19.434     E(CDIH)=12.411     E(NOE )=62.641     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =125.730    grad(E)=0.254      E(BOND)=5.349      E(ANGL)=22.911     |
 | E(IMPR)=3.072      E(VDW )=19.353     E(CDIH)=12.346     E(NOE )=62.699     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.666    grad(E)=0.352      E(BOND)=5.377      E(ANGL)=22.947     |
 | E(IMPR)=3.108      E(VDW )=19.272     E(CDIH)=12.263     E(NOE )=62.700     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =125.569    grad(E)=0.374      E(BOND)=5.355      E(ANGL)=22.978     |
 | E(IMPR)=3.107      E(VDW )=19.208     E(CDIH)=12.200     E(NOE )=62.720     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =125.479    grad(E)=0.255      E(BOND)=5.305      E(ANGL)=22.962     |
 | E(IMPR)=3.094      E(VDW )=19.118     E(CDIH)=12.325     E(NOE )=62.675     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =125.377    grad(E)=0.414      E(BOND)=5.340      E(ANGL)=22.897     |
 | E(IMPR)=3.178      E(VDW )=19.117     E(CDIH)=12.346     E(NOE )=62.498     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.233    grad(E)=0.549      E(BOND)=5.372      E(ANGL)=22.999     |
 | E(IMPR)=3.107      E(VDW )=18.857     E(CDIH)=12.210     E(NOE )=62.688     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0001 -----------------------
 | Etotal =125.119    grad(E)=0.368      E(BOND)=5.282      E(ANGL)=22.902     |
 | E(IMPR)=3.180      E(VDW )=18.765     E(CDIH)=12.121     E(NOE )=62.869     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.935    grad(E)=0.578      E(BOND)=5.301      E(ANGL)=22.826     |
 | E(IMPR)=3.206      E(VDW )=18.861     E(CDIH)=12.043     E(NOE )=62.697     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =124.771    grad(E)=0.390      E(BOND)=5.284      E(ANGL)=22.881     |
 | E(IMPR)=3.157      E(VDW )=18.690     E(CDIH)=11.937     E(NOE )=62.823     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =124.572    grad(E)=0.368      E(BOND)=5.336      E(ANGL)=23.053     |
 | E(IMPR)=3.140      E(VDW )=18.506     E(CDIH)=11.841     E(NOE )=62.697     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =124.378    grad(E)=0.431      E(BOND)=5.398      E(ANGL)=22.889     |
 | E(IMPR)=3.177      E(VDW )=18.546     E(CDIH)=11.822     E(NOE )=62.546     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.260    grad(E)=0.233      E(BOND)=5.328      E(ANGL)=22.845     |
 | E(IMPR)=3.124      E(VDW )=18.580     E(CDIH)=11.870     E(NOE )=62.513     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =124.197    grad(E)=0.287      E(BOND)=5.369      E(ANGL)=22.840     |
 | E(IMPR)=3.150      E(VDW )=18.584     E(CDIH)=11.789     E(NOE )=62.465     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.032    grad(E)=0.479      E(BOND)=5.360      E(ANGL)=22.951     |
 | E(IMPR)=3.189      E(VDW )=18.442     E(CDIH)=11.782     E(NOE )=62.308     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =123.841    grad(E)=0.332      E(BOND)=5.342      E(ANGL)=23.144     |
 | E(IMPR)=3.219      E(VDW )=18.223     E(CDIH)=11.762     E(NOE )=62.151     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.717    grad(E)=0.308      E(BOND)=5.240      E(ANGL)=22.991     |
 | E(IMPR)=3.112      E(VDW )=18.224     E(CDIH)=11.816     E(NOE )=62.334     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.067 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.067  E(NOE)=  40.827

 NOEPRI: RMS diff. =   0.086,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.086,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.859920E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.579  Energy=    0.013 C=    1.000 Equil=  -70.065 Delta=   -6.486
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.082  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.680
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.843
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.84271     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.438912E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.552
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.551665     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.378
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.378013     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_51.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_51.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    52.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  144911983.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.01009     -0.02829     -0.07780
         ang. mom. [amu A/ps]  : -12919.93242 170995.37821 -37900.44621
         kin. ener. [Kcal/mol] :      0.22358
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1640.064        E(kin)=860.536       temperature=1073.213   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2046.686        E(kin)=829.851       temperature=1034.944   |
 | Etotal =1216.835   grad(E)=61.558     E(BOND)=264.136    E(ANGL)=399.089    |
 | E(IMPR)=117.458    E(VDW )=11.498     E(CDIH)=152.879    E(NOE )=271.774    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1790.591        E(kin)=813.863       temperature=1015.004   |
 | Etotal =976.728    grad(E)=60.381     E(BOND)=222.872    E(ANGL)=352.890    |
 | E(IMPR)=66.000     E(VDW )=12.454     E(CDIH)=109.830    E(NOE )=212.683    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1824.307        E(kin)=797.530       temperature=994.635    |
 | Etotal =1026.777   grad(E)=60.758     E(BOND)=231.505    E(ANGL)=425.274    |
 | E(IMPR)=100.917    E(VDW )=14.835     E(CDIH)=88.099     E(NOE )=166.148    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1730.379        E(kin)=826.221       temperature=1030.417   |
 | Etotal =904.158    grad(E)=60.687     E(BOND)=226.667    E(ANGL)=340.710    |
 | E(IMPR)=76.659     E(VDW )=15.568     E(CDIH)=80.406     E(NOE )=164.149    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1740.136        E(kin)=753.412       temperature=939.614    |
 | Etotal =986.724    grad(E)=58.865     E(BOND)=233.195    E(ANGL)=355.436    |
 | E(IMPR)=105.955    E(VDW )=15.796     E(CDIH)=90.840     E(NOE )=185.502    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1744.876        E(kin)=764.896       temperature=953.936    |
 | Etotal =979.980    grad(E)=57.909     E(BOND)=218.825    E(ANGL)=380.478    |
 | E(IMPR)=103.310    E(VDW )=19.474     E(CDIH)=93.606     E(NOE )=164.287    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1746.448        E(kin)=781.467       temperature=974.603    |
 | Etotal =964.981    grad(E)=62.120     E(BOND)=225.257    E(ANGL)=377.336    |
 | E(IMPR)=88.260     E(VDW )=17.891     E(CDIH)=97.231     E(NOE )=159.006    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1718.862        E(kin)=826.382       temperature=1030.617   |
 | Etotal =892.481    grad(E)=57.681     E(BOND)=219.964    E(ANGL)=370.538    |
 | E(IMPR)=79.665     E(VDW )=17.325     E(CDIH)=80.568     E(NOE )=124.421    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1698.773        E(kin)=834.525       temperature=1040.773   |
 | Etotal =864.248    grad(E)=56.313     E(BOND)=189.116    E(ANGL)=339.294    |
 | E(IMPR)=97.810     E(VDW )=16.881     E(CDIH)=89.818     E(NOE )=131.329    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1656.683        E(kin)=823.196       temperature=1026.645   |
 | Etotal =833.487    grad(E)=58.408     E(BOND)=204.428    E(ANGL)=355.277    |
 | E(IMPR)=74.168     E(VDW )=16.068     E(CDIH)=94.622     E(NOE )=88.924     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1590.850        E(kin)=803.420       temperature=1001.980   |
 | Etotal =787.430    grad(E)=58.614     E(BOND)=208.721    E(ANGL)=343.713    |
 | E(IMPR)=95.873     E(VDW )=13.996     E(CDIH)=84.227     E(NOE )=40.901     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1601.540        E(kin)=824.760       temperature=1028.595   |
 | Etotal =776.780    grad(E)=56.976     E(BOND)=220.131    E(ANGL)=319.712    |
 | E(IMPR)=94.524     E(VDW )=15.900     E(CDIH)=77.758     E(NOE )=48.753     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1593.339        E(kin)=822.681       temperature=1026.002   |
 | Etotal =770.659    grad(E)=56.089     E(BOND)=201.276    E(ANGL)=318.503    |
 | E(IMPR)=62.343     E(VDW )=20.084     E(CDIH)=95.680     E(NOE )=72.773     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1585.375        E(kin)=799.945       temperature=997.647    |
 | Etotal =785.430    grad(E)=57.844     E(BOND)=207.472    E(ANGL)=322.243    |
 | E(IMPR)=88.806     E(VDW )=24.974     E(CDIH)=84.186     E(NOE )=57.749     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1583.469        E(kin)=776.548       temperature=968.468    |
 | Etotal =806.921    grad(E)=56.421     E(BOND)=200.169    E(ANGL)=406.026    |
 | E(IMPR)=89.913     E(VDW )=22.030     E(CDIH)=61.134     E(NOE )=27.649     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1600.012        E(kin)=789.589       temperature=984.732    |
 | Etotal =810.422    grad(E)=58.789     E(BOND)=234.154    E(ANGL)=363.887    |
 | E(IMPR)=98.607     E(VDW )=17.407     E(CDIH)=66.071     E(NOE )=30.296     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1532.287        E(kin)=811.498       temperature=1012.056   |
 | Etotal =720.789    grad(E)=54.581     E(BOND)=187.957    E(ANGL)=323.263    |
 | E(IMPR)=85.814     E(VDW )=15.138     E(CDIH)=84.527     E(NOE )=24.090     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1572.210        E(kin)=815.624       temperature=1017.201   |
 | Etotal =756.587    grad(E)=54.734     E(BOND)=185.325    E(ANGL)=369.400    |
 | E(IMPR)=101.221    E(VDW )=15.778     E(CDIH)=67.695     E(NOE )=17.168     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1548.466        E(kin)=809.848       temperature=1009.998   |
 | Etotal =738.618    grad(E)=57.516     E(BOND)=211.761    E(ANGL)=320.005    |
 | E(IMPR)=91.586     E(VDW )=14.534     E(CDIH)=59.566     E(NOE )=41.167     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1532.219        E(kin)=803.881       temperature=1002.556   |
 | Etotal =728.338    grad(E)=54.615     E(BOND)=218.469    E(ANGL)=300.185    |
 | E(IMPR)=92.974     E(VDW )=19.589     E(CDIH)=65.941     E(NOE )=31.180     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1570.445        E(kin)=772.373       temperature=963.261    |
 | Etotal =798.072    grad(E)=59.250     E(BOND)=229.092    E(ANGL)=351.405    |
 | E(IMPR)=102.303    E(VDW )=19.430     E(CDIH)=65.595     E(NOE )=30.247     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1602.624        E(kin)=808.769       temperature=1008.652   |
 | Etotal =793.855    grad(E)=54.516     E(BOND)=225.450    E(ANGL)=337.539    |
 | E(IMPR)=79.268     E(VDW )=21.451     E(CDIH)=83.521     E(NOE )=46.627     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1592.715        E(kin)=807.382       temperature=1006.923   |
 | Etotal =785.333    grad(E)=57.258     E(BOND)=217.518    E(ANGL)=361.936    |
 | E(IMPR)=87.576     E(VDW )=23.835     E(CDIH)=68.395     E(NOE )=26.072     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1602.025        E(kin)=779.215       temperature=971.794    |
 | Etotal =822.810    grad(E)=58.067     E(BOND)=225.849    E(ANGL)=382.605    |
 | E(IMPR)=99.244     E(VDW )=26.578     E(CDIH)=68.325     E(NOE )=20.208     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1624.346        E(kin)=812.192       temperature=1012.921   |
 | Etotal =812.154    grad(E)=59.707     E(BOND)=231.325    E(ANGL)=360.707    |
 | E(IMPR)=94.861     E(VDW )=30.185     E(CDIH)=66.333     E(NOE )=28.744     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1605.925        E(kin)=793.320       temperature=989.385    |
 | Etotal =812.605    grad(E)=58.795     E(BOND)=242.064    E(ANGL)=342.459    |
 | E(IMPR)=77.661     E(VDW )=29.235     E(CDIH)=86.416     E(NOE )=34.768     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1612.723        E(kin)=863.038       temperature=1076.333   |
 | Etotal =749.685    grad(E)=56.631     E(BOND)=189.335    E(ANGL)=345.576    |
 | E(IMPR)=89.746     E(VDW )=32.233     E(CDIH)=78.789     E(NOE )=14.006     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1651.147        E(kin)=801.498       temperature=999.585    |
 | Etotal =849.649    grad(E)=59.224     E(BOND)=232.091    E(ANGL)=366.742    |
 | E(IMPR)=106.694    E(VDW )=35.288     E(CDIH)=93.099     E(NOE )=15.735     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1623.772        E(kin)=809.459       temperature=1009.513   |
 | Etotal =814.313    grad(E)=59.201     E(BOND)=237.949    E(ANGL)=346.963    |
 | E(IMPR)=90.093     E(VDW )=32.776     E(CDIH)=77.365     E(NOE )=29.167     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1542.795        E(kin)=768.133       temperature=957.973    |
 | Etotal =774.662    grad(E)=57.856     E(BOND)=202.708    E(ANGL)=357.413    |
 | E(IMPR)=92.022     E(VDW )=27.332     E(CDIH)=59.676     E(NOE )=35.511     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1564.936        E(kin)=775.865       temperature=967.617    |
 | Etotal =789.070    grad(E)=58.951     E(BOND)=221.807    E(ANGL)=370.440    |
 | E(IMPR)=89.395     E(VDW )=25.807     E(CDIH)=55.161     E(NOE )=26.460     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1527.644        E(kin)=809.677       temperature=1009.784   |
 | Etotal =717.967    grad(E)=57.405     E(BOND)=201.849    E(ANGL)=323.205    |
 | E(IMPR)=92.540     E(VDW )=27.039     E(CDIH)=53.627     E(NOE )=19.707     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1536.126        E(kin)=789.468       temperature=984.580    |
 | Etotal =746.659    grad(E)=59.368     E(BOND)=228.638    E(ANGL)=322.727    |
 | E(IMPR)=86.331     E(VDW )=26.917     E(CDIH)=57.476     E(NOE )=24.570     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1566.261        E(kin)=784.675       temperature=978.603    |
 | Etotal =781.586    grad(E)=59.685     E(BOND)=236.705    E(ANGL)=339.939    |
 | E(IMPR)=76.601     E(VDW )=30.234     E(CDIH)=73.460     E(NOE )=24.646     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1553.094        E(kin)=788.871       temperature=983.836    |
 | Etotal =764.224    grad(E)=55.728     E(BOND)=215.113    E(ANGL)=349.801    |
 | E(IMPR)=87.045     E(VDW )=34.086     E(CDIH)=57.780     E(NOE )=20.398     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1608.269        E(kin)=820.151       temperature=1022.846   |
 | Etotal =788.119    grad(E)=58.309     E(BOND)=228.359    E(ANGL)=371.597    |
 | E(IMPR)=76.278     E(VDW )=35.442     E(CDIH)=56.759     E(NOE )=19.684     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1623.907        E(kin)=830.857       temperature=1036.199   |
 | Etotal =793.050    grad(E)=60.211     E(BOND)=233.412    E(ANGL)=354.536    |
 | E(IMPR)=71.108     E(VDW )=34.247     E(CDIH)=68.509     E(NOE )=31.239     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1574.874        E(kin)=770.676       temperature=961.145    |
 | Etotal =804.197    grad(E)=61.753     E(BOND)=231.884    E(ANGL)=351.181    |
 | E(IMPR)=96.770     E(VDW )=32.808     E(CDIH)=60.123     E(NOE )=31.431     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1631.770        E(kin)=779.844       temperature=972.578    |
 | Etotal =851.927    grad(E)=60.852     E(BOND)=247.228    E(ANGL)=362.348    |
 | E(IMPR)=102.865    E(VDW )=28.936     E(CDIH)=63.324     E(NOE )=47.227     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1605.304        E(kin)=794.794       temperature=991.223    |
 | Etotal =810.510    grad(E)=60.838     E(BOND)=247.873    E(ANGL)=341.865    |
 | E(IMPR)=96.279     E(VDW )=24.291     E(CDIH)=63.646     E(NOE )=36.556     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1598.973        E(kin)=799.709       temperature=997.353    |
 | Etotal =799.264    grad(E)=60.667     E(BOND)=226.905    E(ANGL)=369.581    |
 | E(IMPR)=94.489     E(VDW )=25.873     E(CDIH)=56.768     E(NOE )=25.648     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1612.936        E(kin)=791.208       temperature=986.751    |
 | Etotal =821.728    grad(E)=61.008     E(BOND)=227.813    E(ANGL)=385.371    |
 | E(IMPR)=85.230     E(VDW )=25.356     E(CDIH)=59.230     E(NOE )=38.728     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1625.751        E(kin)=824.180       temperature=1027.872   |
 | Etotal =801.571    grad(E)=60.744     E(BOND)=230.815    E(ANGL)=388.472    |
 | E(IMPR)=81.842     E(VDW )=25.804     E(CDIH)=46.382     E(NOE )=28.256     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1590.513        E(kin)=835.341       temperature=1041.791   |
 | Etotal =755.172    grad(E)=59.937     E(BOND)=236.635    E(ANGL)=357.619    |
 | E(IMPR)=79.804     E(VDW )=24.390     E(CDIH)=42.858     E(NOE )=13.867     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1605.984        E(kin)=772.301       temperature=963.171    |
 | Etotal =833.683    grad(E)=64.367     E(BOND)=260.044    E(ANGL)=363.093    |
 | E(IMPR)=110.146    E(VDW )=24.428     E(CDIH)=41.608     E(NOE )=34.365     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1587.350        E(kin)=815.272       temperature=1016.762   |
 | Etotal =772.078    grad(E)=63.589     E(BOND)=243.408    E(ANGL)=368.693    |
 | E(IMPR)=71.052     E(VDW )=22.937     E(CDIH)=41.202     E(NOE )=24.788     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1577.692        E(kin)=761.457       temperature=949.647    |
 | Etotal =816.235    grad(E)=62.194     E(BOND)=269.730    E(ANGL)=373.819    |
 | E(IMPR)=82.218     E(VDW )=22.177     E(CDIH)=41.460     E(NOE )=26.831     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1552.455        E(kin)=818.775       temperature=1021.130   |
 | Etotal =733.680    grad(E)=58.821     E(BOND)=235.879    E(ANGL)=334.626    |
 | E(IMPR)=83.974     E(VDW )=22.783     E(CDIH)=38.775     E(NOE )=17.644     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1575.491        E(kin)=788.404       temperature=983.253    |
 | Etotal =787.088    grad(E)=64.283     E(BOND)=246.022    E(ANGL)=375.356    |
 | E(IMPR)=78.289     E(VDW )=24.174     E(CDIH)=41.106     E(NOE )=22.141     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1546.385        E(kin)=785.754       temperature=979.949    |
 | Etotal =760.630    grad(E)=60.072     E(BOND)=253.293    E(ANGL)=343.660    |
 | E(IMPR)=89.632     E(VDW )=26.176     E(CDIH)=27.286     E(NOE )=20.585     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1554.069        E(kin)=811.397       temperature=1011.930   |
 | Etotal =742.672    grad(E)=58.377     E(BOND)=205.850    E(ANGL)=381.283    |
 | E(IMPR)=83.220     E(VDW )=24.913     E(CDIH)=26.816     E(NOE )=20.589     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1533.293        E(kin)=810.069       temperature=1010.273   |
 | Etotal =723.224    grad(E)=57.023     E(BOND)=238.736    E(ANGL)=332.274    |
 | E(IMPR)=71.347     E(VDW )=27.484     E(CDIH)=38.301     E(NOE )=15.083     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1540.375        E(kin)=786.991       temperature=981.492    |
 | Etotal =753.384    grad(E)=58.974     E(BOND)=223.769    E(ANGL)=375.327    |
 | E(IMPR)=63.757     E(VDW )=31.362     E(CDIH)=43.562     E(NOE )=15.607     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1580.950        E(kin)=769.954       temperature=960.244    |
 | Etotal =810.995    grad(E)=59.568     E(BOND)=220.325    E(ANGL)=402.304    |
 | E(IMPR)=91.209     E(VDW )=31.596     E(CDIH)=47.920     E(NOE )=17.641     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1588.067        E(kin)=826.185       temperature=1030.373   |
 | Etotal =761.881    grad(E)=59.191     E(BOND)=213.275    E(ANGL)=373.263    |
 | E(IMPR)=83.856     E(VDW )=29.401     E(CDIH)=49.799     E(NOE )=12.288     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1620.092        E(kin)=781.806       temperature=975.025    |
 | Etotal =838.286    grad(E)=63.485     E(BOND)=258.387    E(ANGL)=390.400    |
 | E(IMPR)=91.858     E(VDW )=28.752     E(CDIH)=53.302     E(NOE )=15.586     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1589.198        E(kin)=778.836       temperature=971.321    |
 | Etotal =810.362    grad(E)=61.636     E(BOND)=263.060    E(ANGL)=382.362    |
 | E(IMPR)=69.380     E(VDW )=30.883     E(CDIH)=40.657     E(NOE )=24.019     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1608.734        E(kin)=786.746       temperature=981.186    |
 | Etotal =821.988    grad(E)=61.322     E(BOND)=208.571    E(ANGL)=423.348    |
 | E(IMPR)=111.246    E(VDW )=31.018     E(CDIH)=36.182     E(NOE )=11.624     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1591.459        E(kin)=799.912       temperature=997.606    |
 | Etotal =791.547    grad(E)=61.537     E(BOND)=225.296    E(ANGL)=362.894    |
 | E(IMPR)=110.272    E(VDW )=29.605     E(CDIH)=40.549     E(NOE )=22.932     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1589.432        E(kin)=737.846       temperature=920.200    |
 | Etotal =851.586    grad(E)=63.161     E(BOND)=279.962    E(ANGL)=391.465    |
 | E(IMPR)=89.855     E(VDW )=26.451     E(CDIH)=37.215     E(NOE )=26.639     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1595.915        E(kin)=794.949       temperature=991.417    |
 | Etotal =800.965    grad(E)=59.246     E(BOND)=221.177    E(ANGL)=405.200    |
 | E(IMPR)=81.167     E(VDW )=22.103     E(CDIH)=43.691     E(NOE )=27.628     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1555.138        E(kin)=848.027       temperature=1057.613   |
 | Etotal =707.111    grad(E)=56.989     E(BOND)=190.921    E(ANGL)=362.788    |
 | E(IMPR)=72.652     E(VDW )=19.942     E(CDIH)=37.179     E(NOE )=23.628     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1562.613        E(kin)=786.139       temperature=980.429    |
 | Etotal =776.475    grad(E)=61.160     E(BOND)=231.796    E(ANGL)=390.889    |
 | E(IMPR)=81.157     E(VDW )=19.785     E(CDIH)=31.243     E(NOE )=21.604     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1565.451        E(kin)=816.032       temperature=1017.711   |
 | Etotal =749.419    grad(E)=60.827     E(BOND)=234.911    E(ANGL)=335.350    |
 | E(IMPR)=84.307     E(VDW )=22.036     E(CDIH)=32.589     E(NOE )=40.225     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1520.199        E(kin)=796.051       temperature=992.791    |
 | Etotal =724.148    grad(E)=58.360     E(BOND)=232.464    E(ANGL)=336.397    |
 | E(IMPR)=82.654     E(VDW )=23.802     E(CDIH)=31.867     E(NOE )=16.963     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1572.255        E(kin)=776.784       temperature=968.762    |
 | Etotal =795.471    grad(E)=61.341     E(BOND)=232.311    E(ANGL)=411.136    |
 | E(IMPR)=57.930     E(VDW )=26.982     E(CDIH)=49.315     E(NOE )=17.797     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1605.226        E(kin)=790.670       temperature=986.080    |
 | Etotal =814.556    grad(E)=62.416     E(BOND)=228.147    E(ANGL)=382.295    |
 | E(IMPR)=91.534     E(VDW )=29.702     E(CDIH)=68.135     E(NOE )=14.743     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1584.551        E(kin)=798.953       temperature=996.410    |
 | Etotal =785.598    grad(E)=61.453     E(BOND)=237.710    E(ANGL)=377.476    |
 | E(IMPR)=70.584     E(VDW )=29.126     E(CDIH)=51.641     E(NOE )=19.062     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1620.493        E(kin)=776.358       temperature=968.231    |
 | Etotal =844.136    grad(E)=63.565     E(BOND)=249.368    E(ANGL)=412.091    |
 | E(IMPR)=87.692     E(VDW )=30.027     E(CDIH)=40.834     E(NOE )=24.123     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1604.484        E(kin)=825.567       temperature=1029.601   |
 | Etotal =778.917    grad(E)=62.760     E(BOND)=228.846    E(ANGL)=352.829    |
 | E(IMPR)=107.474    E(VDW )=27.462     E(CDIH)=38.788     E(NOE )=23.518     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1587.871        E(kin)=803.939       temperature=1002.629   |
 | Etotal =783.932    grad(E)=61.379     E(BOND)=266.474    E(ANGL)=344.960    |
 | E(IMPR)=91.441     E(VDW )=28.111     E(CDIH)=36.186     E(NOE )=16.758     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1578.862        E(kin)=808.402       temperature=1008.194   |
 | Etotal =770.461    grad(E)=60.969     E(BOND)=230.955    E(ANGL)=363.420    |
 | E(IMPR)=96.455     E(VDW )=25.482     E(CDIH)=28.930     E(NOE )=25.218     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1560.796        E(kin)=782.762       temperature=976.218    |
 | Etotal =778.034    grad(E)=62.304     E(BOND)=230.804    E(ANGL)=378.975    |
 | E(IMPR)=91.280     E(VDW )=22.828     E(CDIH)=27.361     E(NOE )=26.787     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1563.694        E(kin)=826.026       temperature=1030.174   |
 | Etotal =737.668    grad(E)=58.549     E(BOND)=228.646    E(ANGL)=365.072    |
 | E(IMPR)=68.911     E(VDW )=21.371     E(CDIH)=36.892     E(NOE )=16.776     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1563.166        E(kin)=780.410       temperature=973.284    |
 | Etotal =782.757    grad(E)=59.854     E(BOND)=218.462    E(ANGL)=408.341    |
 | E(IMPR)=82.995     E(VDW )=21.118     E(CDIH)=41.864     E(NOE )=9.977      |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1605.835        E(kin)=801.486       temperature=999.568    |
 | Etotal =804.349    grad(E)=60.353     E(BOND)=244.598    E(ANGL)=370.956    |
 | E(IMPR)=96.753     E(VDW )=19.810     E(CDIH)=43.847     E(NOE )=28.384     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1602.752        E(kin)=830.727       temperature=1036.037   |
 | Etotal =772.026    grad(E)=61.641     E(BOND)=242.121    E(ANGL)=373.045    |
 | E(IMPR)=82.563     E(VDW )=19.317     E(CDIH)=34.217     E(NOE )=20.762     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1600.461        E(kin)=833.495       temperature=1039.488   |
 | Etotal =766.966    grad(E)=61.831     E(BOND)=245.934    E(ANGL)=363.130    |
 | E(IMPR)=84.561     E(VDW )=18.455     E(CDIH)=29.319     E(NOE )=25.565     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1582.315        E(kin)=834.805       temperature=1041.122   |
 | Etotal =747.510    grad(E)=60.314     E(BOND)=241.561    E(ANGL)=340.766    |
 | E(IMPR)=82.180     E(VDW )=16.694     E(CDIH)=34.119     E(NOE )=32.191     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1562.389        E(kin)=789.854       temperature=985.063    |
 | Etotal =772.534    grad(E)=62.915     E(BOND)=238.348    E(ANGL)=364.677    |
 | E(IMPR)=100.452    E(VDW )=14.592     E(CDIH)=37.422     E(NOE )=17.044     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1561.982        E(kin)=805.118       temperature=1004.098   |
 | Etotal =756.865    grad(E)=60.757     E(BOND)=231.208    E(ANGL)=367.574    |
 | E(IMPR)=90.722     E(VDW )=13.046     E(CDIH)=31.249     E(NOE )=23.066     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1565.718        E(kin)=846.202       temperature=1055.336   |
 | Etotal =719.516    grad(E)=57.386     E(BOND)=185.306    E(ANGL)=378.206    |
 | E(IMPR)=88.876     E(VDW )=14.165     E(CDIH)=34.136     E(NOE )=18.827     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1565.075        E(kin)=788.601       temperature=983.499    |
 | Etotal =776.475    grad(E)=61.908     E(BOND)=256.672    E(ANGL)=367.487    |
 | E(IMPR)=81.164     E(VDW )=15.326     E(CDIH)=41.130     E(NOE )=14.695     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1596.102        E(kin)=807.926       temperature=1007.601   |
 | Etotal =788.176    grad(E)=63.387     E(BOND)=268.221    E(ANGL)=371.833    |
 | E(IMPR)=78.763     E(VDW )=16.359     E(CDIH)=36.755     E(NOE )=16.245     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1559.478        E(kin)=753.363       temperature=939.552    |
 | Etotal =806.116    grad(E)=62.515     E(BOND)=235.227    E(ANGL)=400.653    |
 | E(IMPR)=85.436     E(VDW )=16.684     E(CDIH)=48.595     E(NOE )=19.521     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1585.895        E(kin)=801.233       temperature=999.253    |
 | Etotal =784.662    grad(E)=63.360     E(BOND)=255.314    E(ANGL)=352.605    |
 | E(IMPR)=82.915     E(VDW )=14.124     E(CDIH)=42.926     E(NOE )=36.778     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1588.847        E(kin)=787.111       temperature=981.641    |
 | Etotal =801.736    grad(E)=63.008     E(BOND)=252.362    E(ANGL)=370.925    |
 | E(IMPR)=93.659     E(VDW )=13.795     E(CDIH)=42.279     E(NOE )=28.716     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1615.892        E(kin)=796.394       temperature=993.219    |
 | Etotal =819.498    grad(E)=64.063     E(BOND)=286.769    E(ANGL)=345.890    |
 | E(IMPR)=103.864    E(VDW )=13.844     E(CDIH)=45.511     E(NOE )=23.619     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1602.029        E(kin)=776.168       temperature=967.993    |
 | Etotal =825.861    grad(E)=65.088     E(BOND)=267.428    E(ANGL)=378.951    |
 | E(IMPR)=93.688     E(VDW )=14.949     E(CDIH)=51.624     E(NOE )=19.221     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1593.502        E(kin)=794.387       temperature=990.715    |
 | Etotal =799.116    grad(E)=64.802     E(BOND)=248.161    E(ANGL)=386.165    |
 | E(IMPR)=77.751     E(VDW )=14.241     E(CDIH)=48.594     E(NOE )=24.204     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1583.868        E(kin)=821.921       temperature=1025.054   |
 | Etotal =761.948    grad(E)=62.815     E(BOND)=223.338    E(ANGL)=373.363    |
 | E(IMPR)=87.892     E(VDW )=15.597     E(CDIH)=42.885     E(NOE )=18.872     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1600.495        E(kin)=795.492       temperature=992.094    |
 | Etotal =805.003    grad(E)=62.334     E(BOND)=224.952    E(ANGL)=417.805    |
 | E(IMPR)=93.510     E(VDW )=15.801     E(CDIH)=35.365     E(NOE )=17.570     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1585.064        E(kin)=858.431       temperature=1070.588   |
 | Etotal =726.633    grad(E)=60.112     E(BOND)=212.264    E(ANGL)=365.224    |
 | E(IMPR)=75.861     E(VDW )=15.334     E(CDIH)=38.645     E(NOE )=19.305     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1559.811        E(kin)=830.574       temperature=1035.846   |
 | Etotal =729.237    grad(E)=61.561     E(BOND)=251.054    E(ANGL)=333.853    |
 | E(IMPR)=67.242     E(VDW )=15.851     E(CDIH)=41.879     E(NOE )=19.358     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1585.419        E(kin)=819.714       temperature=1022.302   |
 | Etotal =765.705    grad(E)=61.499     E(BOND)=277.756    E(ANGL)=334.125    |
 | E(IMPR)=89.224     E(VDW )=17.297     E(CDIH)=32.633     E(NOE )=14.671     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1593.891        E(kin)=790.951       temperature=986.431    |
 | Etotal =802.939    grad(E)=64.034     E(BOND)=252.447    E(ANGL)=382.999    |
 | E(IMPR)=86.616     E(VDW )=17.959     E(CDIH)=36.531     E(NOE )=26.388     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1617.018        E(kin)=835.533       temperature=1042.030   |
 | Etotal =781.485    grad(E)=60.072     E(BOND)=252.523    E(ANGL)=358.612    |
 | E(IMPR)=89.430     E(VDW )=18.100     E(CDIH)=47.233     E(NOE )=15.587     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1602.247        E(kin)=810.304       temperature=1010.567   |
 | Etotal =791.943    grad(E)=61.751     E(BOND)=209.935    E(ANGL)=418.143    |
 | E(IMPR)=77.327     E(VDW )=16.686     E(CDIH)=50.211     E(NOE )=19.642     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1627.875        E(kin)=838.902       temperature=1046.232   |
 | Etotal =788.973    grad(E)=61.685     E(BOND)=263.355    E(ANGL)=331.500    |
 | E(IMPR)=102.371    E(VDW )=16.629     E(CDIH)=53.165     E(NOE )=21.954     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1617.959        E(kin)=827.632       temperature=1032.176   |
 | Etotal =790.327    grad(E)=62.935     E(BOND)=246.099    E(ANGL)=359.825    |
 | E(IMPR)=100.392    E(VDW )=17.161     E(CDIH)=38.781     E(NOE )=28.070     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1607.511        E(kin)=781.228       temperature=974.304    |
 | Etotal =826.283    grad(E)=64.223     E(BOND)=235.867    E(ANGL)=403.225    |
 | E(IMPR)=116.495    E(VDW )=16.217     E(CDIH)=38.232     E(NOE )=16.247     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1593.495        E(kin)=798.300       temperature=995.596    |
 | Etotal =795.194    grad(E)=62.756     E(BOND)=235.394    E(ANGL)=395.442    |
 | E(IMPR)=75.803     E(VDW )=17.448     E(CDIH)=44.587     E(NOE )=26.521     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1607.960        E(kin)=786.298       temperature=980.627    |
 | Etotal =821.662    grad(E)=62.891     E(BOND)=259.085    E(ANGL)=386.769    |
 | E(IMPR)=76.423     E(VDW )=16.387     E(CDIH)=51.605     E(NOE )=31.394     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1583.934        E(kin)=791.413       temperature=987.006    |
 | Etotal =792.521    grad(E)=62.430     E(BOND)=265.066    E(ANGL)=348.516    |
 | E(IMPR)=88.173     E(VDW )=16.103     E(CDIH)=42.818     E(NOE )=31.844     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1619.784        E(kin)=771.542       temperature=962.224    |
 | Etotal =848.243    grad(E)=64.397     E(BOND)=288.788    E(ANGL)=373.791    |
 | E(IMPR)=87.803     E(VDW )=16.709     E(CDIH)=50.016     E(NOE )=31.136     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1631.077        E(kin)=815.917       temperature=1017.567   |
 | Etotal =815.159    grad(E)=62.242     E(BOND)=259.400    E(ANGL)=380.680    |
 | E(IMPR)=89.567     E(VDW )=15.883     E(CDIH)=56.319     E(NOE )=13.310     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1577.222        E(kin)=817.588       temperature=1019.650   |
 | Etotal =759.634    grad(E)=62.012     E(BOND)=258.007    E(ANGL)=320.687    |
 | E(IMPR)=106.453    E(VDW )=17.137     E(CDIH)=37.079     E(NOE )=20.272     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1605.842        E(kin)=823.222       temperature=1026.676   |
 | Etotal =782.620    grad(E)=58.970     E(BOND)=226.134    E(ANGL)=399.923    |
 | E(IMPR)=84.820     E(VDW )=19.540     E(CDIH)=38.770     E(NOE )=13.433     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1640.349        E(kin)=843.017       temperature=1051.364   |
 | Etotal =797.332    grad(E)=62.198     E(BOND)=243.075    E(ANGL)=388.733    |
 | E(IMPR)=71.444     E(VDW )=19.585     E(CDIH)=50.952     E(NOE )=23.543     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1605.115        E(kin)=807.251       temperature=1006.758   |
 | Etotal =797.864    grad(E)=63.591     E(BOND)=236.999    E(ANGL)=396.027    |
 | E(IMPR)=81.164     E(VDW )=19.743     E(CDIH)=52.956     E(NOE )=10.975     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1622.766        E(kin)=765.273       temperature=954.406    |
 | Etotal =857.493    grad(E)=66.308     E(BOND)=275.825    E(ANGL)=415.625    |
 | E(IMPR)=79.179     E(VDW )=20.270     E(CDIH)=47.893     E(NOE )=18.700     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1623.204        E(kin)=795.179       temperature=991.703    |
 | Etotal =828.025    grad(E)=63.277     E(BOND)=264.575    E(ANGL)=371.183    |
 | E(IMPR)=95.906     E(VDW )=20.006     E(CDIH)=57.707     E(NOE )=18.648     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1660.571        E(kin)=827.698       temperature=1032.259   |
 | Etotal =832.873    grad(E)=65.447     E(BOND)=242.884    E(ANGL)=404.120    |
 | E(IMPR)=71.251     E(VDW )=19.759     E(CDIH)=66.056     E(NOE )=28.803     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1650.741        E(kin)=821.741       temperature=1024.830   |
 | Etotal =829.000    grad(E)=61.859     E(BOND)=244.422    E(ANGL)=421.788    |
 | E(IMPR)=61.191     E(VDW )=17.667     E(CDIH)=59.193     E(NOE )=24.740     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1644.329        E(kin)=762.091       temperature=950.438    |
 | Etotal =882.238    grad(E)=67.652     E(BOND)=266.812    E(ANGL)=429.092    |
 | E(IMPR)=95.314     E(VDW )=16.865     E(CDIH)=43.517     E(NOE )=30.637     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1616.721        E(kin)=795.199       temperature=991.728    |
 | Etotal =821.522    grad(E)=63.883     E(BOND)=245.303    E(ANGL)=424.817    |
 | E(IMPR)=70.979     E(VDW )=16.897     E(CDIH)=52.742     E(NOE )=10.785     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1611.633        E(kin)=761.286       temperature=949.434    |
 | Etotal =850.346    grad(E)=66.811     E(BOND)=269.188    E(ANGL)=413.621    |
 | E(IMPR)=83.249     E(VDW )=19.471     E(CDIH)=53.077     E(NOE )=11.740     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1639.619        E(kin)=816.709       temperature=1018.554   |
 | Etotal =822.911    grad(E)=64.767     E(BOND)=271.321    E(ANGL)=354.338    |
 | E(IMPR)=101.893    E(VDW )=22.300     E(CDIH)=58.937     E(NOE )=14.121     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1638.376        E(kin)=793.859       temperature=990.057    |
 | Etotal =844.517    grad(E)=66.025     E(BOND)=294.865    E(ANGL)=375.395    |
 | E(IMPR)=84.569     E(VDW )=19.929     E(CDIH)=65.130     E(NOE )=4.628      |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1652.645        E(kin)=811.319       temperature=1011.832   |
 | Etotal =841.326    grad(E)=63.829     E(BOND)=239.455    E(ANGL)=424.185    |
 | E(IMPR)=84.697     E(VDW )=18.113     E(CDIH)=52.270     E(NOE )=22.606     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1636.968        E(kin)=826.088       temperature=1030.251   |
 | Etotal =810.880    grad(E)=65.693     E(BOND)=258.878    E(ANGL)=374.396    |
 | E(IMPR)=87.549     E(VDW )=17.443     E(CDIH)=48.628     E(NOE )=23.986     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1624.739        E(kin)=813.703       temperature=1014.805   |
 | Etotal =811.036    grad(E)=64.450     E(BOND)=259.379    E(ANGL)=378.281    |
 | E(IMPR)=93.436     E(VDW )=16.541     E(CDIH)=43.932     E(NOE )=19.467     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1609.190        E(kin)=815.252       temperature=1016.737   |
 | Etotal =793.939    grad(E)=63.853     E(BOND)=268.184    E(ANGL)=383.273    |
 | E(IMPR)=56.287     E(VDW )=17.370     E(CDIH)=45.660     E(NOE )=23.166     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1584.793        E(kin)=815.838       temperature=1017.469   |
 | Etotal =768.955    grad(E)=63.190     E(BOND)=237.671    E(ANGL)=370.160    |
 | E(IMPR)=90.034     E(VDW )=17.549     E(CDIH)=39.489     E(NOE )=14.052     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1599.133        E(kin)=783.703       temperature=977.391    |
 | Etotal =815.430    grad(E)=64.822     E(BOND)=253.572    E(ANGL)=376.772    |
 | E(IMPR)=104.798    E(VDW )=20.453     E(CDIH)=36.709     E(NOE )=23.126     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1614.852        E(kin)=813.978       temperature=1015.149   |
 | Etotal =800.874    grad(E)=65.367     E(BOND)=250.093    E(ANGL)=382.785    |
 | E(IMPR)=96.247     E(VDW )=20.412     E(CDIH)=33.903     E(NOE )=17.433     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1633.003        E(kin)=825.419       temperature=1029.417   |
 | Etotal =807.583    grad(E)=63.769     E(BOND)=250.423    E(ANGL)=392.119    |
 | E(IMPR)=97.756     E(VDW )=18.393     E(CDIH)=35.974     E(NOE )=12.918     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1600.516        E(kin)=772.090       temperature=962.908    |
 | Etotal =828.426    grad(E)=65.974     E(BOND)=266.952    E(ANGL)=388.158    |
 | E(IMPR)=99.347     E(VDW )=15.186     E(CDIH)=36.428     E(NOE )=22.355     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1639.420        E(kin)=794.674       temperature=991.073    |
 | Etotal =844.746    grad(E)=66.414     E(BOND)=293.523    E(ANGL)=374.051    |
 | E(IMPR)=84.334     E(VDW )=15.916     E(CDIH)=39.603     E(NOE )=37.320     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1651.524        E(kin)=804.755       temperature=1003.645   |
 | Etotal =846.769    grad(E)=65.790     E(BOND)=297.009    E(ANGL)=393.025    |
 | E(IMPR)=77.046     E(VDW )=17.139     E(CDIH)=37.286     E(NOE )=25.264     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1603.858        E(kin)=789.973       temperature=985.211    |
 | Etotal =813.885    grad(E)=67.209     E(BOND)=290.157    E(ANGL)=372.119    |
 | E(IMPR)=70.692     E(VDW )=16.037     E(CDIH)=45.936     E(NOE )=18.944     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1581.876        E(kin)=803.385       temperature=1001.938   |
 | Etotal =778.491    grad(E)=63.798     E(BOND)=236.876    E(ANGL)=381.062    |
 | E(IMPR)=73.202     E(VDW )=16.315     E(CDIH)=51.061     E(NOE )=19.975     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1639.715        E(kin)=802.905       temperature=1001.338   |
 | Etotal =836.811    grad(E)=65.383     E(BOND)=266.432    E(ANGL)=405.174    |
 | E(IMPR)=84.528     E(VDW )=17.562     E(CDIH)=51.346     E(NOE )=11.769     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1611.345        E(kin)=801.251       temperature=999.276    |
 | Etotal =810.094    grad(E)=65.110     E(BOND)=254.028    E(ANGL)=410.251    |
 | E(IMPR)=75.065     E(VDW )=14.989     E(CDIH)=39.148     E(NOE )=16.614     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1593.102        E(kin)=827.556       temperature=1032.081   |
 | Etotal =765.547    grad(E)=62.319     E(BOND)=254.740    E(ANGL)=361.343    |
 | E(IMPR)=84.747     E(VDW )=14.377     E(CDIH)=33.965     E(NOE )=16.375     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1595.390        E(kin)=800.269       temperature=998.051    |
 | Etotal =795.121    grad(E)=65.063     E(BOND)=234.334    E(ANGL)=388.599    |
 | E(IMPR)=93.927     E(VDW )=16.519     E(CDIH)=37.460     E(NOE )=24.281     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1634.391        E(kin)=778.580       temperature=971.002    |
 | Etotal =855.811    grad(E)=65.046     E(BOND)=258.556    E(ANGL)=377.915    |
 | E(IMPR)=121.193    E(VDW )=18.768     E(CDIH)=30.703     E(NOE )=48.677     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1642.075        E(kin)=806.666       temperature=1006.029   |
 | Etotal =835.409    grad(E)=64.629     E(BOND)=252.610    E(ANGL)=406.224    |
 | E(IMPR)=102.966    E(VDW )=17.959     E(CDIH)=37.068     E(NOE )=18.582     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1609.373        E(kin)=837.434       temperature=1044.401   |
 | Etotal =771.939    grad(E)=62.671     E(BOND)=233.693    E(ANGL)=384.006    |
 | E(IMPR)=81.923     E(VDW )=18.326     E(CDIH)=37.814     E(NOE )=16.178     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1605.648        E(kin)=803.949       temperature=1002.640   |
 | Etotal =801.699    grad(E)=64.077     E(BOND)=239.463    E(ANGL)=391.162    |
 | E(IMPR)=103.807    E(VDW )=17.073     E(CDIH)=35.749     E(NOE )=14.445     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1602.036        E(kin)=798.764       temperature=996.174    |
 | Etotal =803.273    grad(E)=63.487     E(BOND)=286.974    E(ANGL)=362.340    |
 | E(IMPR)=83.015     E(VDW )=16.420     E(CDIH)=37.434     E(NOE )=17.090     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1611.724        E(kin)=769.019       temperature=959.078    |
 | Etotal =842.705    grad(E)=63.299     E(BOND)=234.609    E(ANGL)=427.618    |
 | E(IMPR)=93.574     E(VDW )=16.625     E(CDIH)=45.908     E(NOE )=24.370     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1630.761        E(kin)=803.245       temperature=1001.763   |
 | Etotal =827.516    grad(E)=66.698     E(BOND)=279.531    E(ANGL)=380.296    |
 | E(IMPR)=85.505     E(VDW )=15.842     E(CDIH)=35.035     E(NOE )=31.309     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1617.025        E(kin)=782.606       temperature=976.023    |
 | Etotal =834.419    grad(E)=65.921     E(BOND)=271.720    E(ANGL)=422.886    |
 | E(IMPR)=58.308     E(VDW )=14.536     E(CDIH)=31.909     E(NOE )=35.061     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1591.342        E(kin)=804.096       temperature=1002.825   |
 | Etotal =787.246    grad(E)=62.166     E(BOND)=249.365    E(ANGL)=376.651    |
 | E(IMPR)=88.941     E(VDW )=13.661     E(CDIH)=32.261     E(NOE )=26.367     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1603.129        E(kin)=796.540       temperature=993.401    |
 | Etotal =806.589    grad(E)=65.494     E(BOND)=275.386    E(ANGL)=390.476    |
 | E(IMPR)=76.445     E(VDW )=16.221     E(CDIH)=28.811     E(NOE )=19.250     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1603.440        E(kin)=785.890       temperature=980.119    |
 | Etotal =817.550    grad(E)=64.675     E(BOND)=238.090    E(ANGL)=382.947    |
 | E(IMPR)=104.958    E(VDW )=19.345     E(CDIH)=29.698     E(NOE )=42.512     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1617.705        E(kin)=767.283       temperature=956.914    |
 | Etotal =850.422    grad(E)=65.380     E(BOND)=262.464    E(ANGL)=410.737    |
 | E(IMPR)=77.199     E(VDW )=21.445     E(CDIH)=40.820     E(NOE )=37.756     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1597.128        E(kin)=782.624       temperature=976.045    |
 | Etotal =814.504    grad(E)=64.147     E(BOND)=258.389    E(ANGL)=385.727    |
 | E(IMPR)=95.898     E(VDW )=20.482     E(CDIH)=39.592     E(NOE )=14.416     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1638.483        E(kin)=782.935       temperature=976.433    |
 | Etotal =855.548    grad(E)=63.193     E(BOND)=266.821    E(ANGL)=414.854    |
 | E(IMPR)=100.201    E(VDW )=19.993     E(CDIH)=36.988     E(NOE )=16.690     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1642.527        E(kin)=817.307       temperature=1019.300   |
 | Etotal =825.220    grad(E)=65.111     E(BOND)=269.879    E(ANGL)=407.822    |
 | E(IMPR)=79.958     E(VDW )=20.378     E(CDIH)=31.741     E(NOE )=15.441     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1602.791        E(kin)=794.693       temperature=991.097    |
 | Etotal =808.097    grad(E)=62.083     E(BOND)=250.353    E(ANGL)=393.401    |
 | E(IMPR)=84.760     E(VDW )=20.551     E(CDIH)=33.723     E(NOE )=25.309     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1625.405        E(kin)=771.784       temperature=962.527    |
 | Etotal =853.621    grad(E)=65.620     E(BOND)=261.397    E(ANGL)=408.684    |
 | E(IMPR)=100.825    E(VDW )=22.358     E(CDIH)=39.631     E(NOE )=20.727     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1611.768        E(kin)=847.473       temperature=1056.921   |
 | Etotal =764.295    grad(E)=64.485     E(BOND)=258.028    E(ANGL)=368.316    |
 | E(IMPR)=69.418     E(VDW )=20.282     E(CDIH)=32.726     E(NOE )=15.526     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1625.964        E(kin)=832.768       temperature=1038.582   |
 | Etotal =793.196    grad(E)=61.649     E(BOND)=267.885    E(ANGL)=367.920    |
 | E(IMPR)=80.900     E(VDW )=20.135     E(CDIH)=32.288     E(NOE )=24.068     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1602.775        E(kin)=762.122       temperature=950.476    |
 | Etotal =840.654    grad(E)=65.218     E(BOND)=273.143    E(ANGL)=413.120    |
 | E(IMPR)=81.090     E(VDW )=20.222     E(CDIH)=35.312     E(NOE )=17.766     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1633.128        E(kin)=813.126       temperature=1014.086   |
 | Etotal =820.002    grad(E)=64.385     E(BOND)=232.090    E(ANGL)=418.695    |
 | E(IMPR)=95.353     E(VDW )=20.438     E(CDIH)=40.830     E(NOE )=12.596     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1626.454        E(kin)=778.285       temperature=970.634    |
 | Etotal =848.169    grad(E)=66.963     E(BOND)=280.334    E(ANGL)=408.188    |
 | E(IMPR)=71.181     E(VDW )=19.765     E(CDIH)=40.489     E(NOE )=28.212     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1632.015        E(kin)=807.200       temperature=1006.695   |
 | Etotal =824.815    grad(E)=66.084     E(BOND)=273.359    E(ANGL)=371.469    |
 | E(IMPR)=72.593     E(VDW )=17.588     E(CDIH)=46.850     E(NOE )=42.955     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1622.891        E(kin)=813.655       temperature=1014.746   |
 | Etotal =809.236    grad(E)=66.052     E(BOND)=272.558    E(ANGL)=380.289    |
 | E(IMPR)=75.902     E(VDW )=17.822     E(CDIH)=32.787     E(NOE )=29.877     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1647.804        E(kin)=876.764       temperature=1093.451   |
 | Etotal =771.041    grad(E)=61.103     E(BOND)=235.863    E(ANGL)=380.605    |
 | E(IMPR)=80.090     E(VDW )=17.862     E(CDIH)=31.247     E(NOE )=25.375     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1637.368        E(kin)=821.912       temperature=1025.043   |
 | Etotal =815.456    grad(E)=68.115     E(BOND)=303.524    E(ANGL)=362.265    |
 | E(IMPR)=86.146     E(VDW )=18.963     E(CDIH)=28.942     E(NOE )=15.615     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1616.282        E(kin)=788.108       temperature=982.885    |
 | Etotal =828.174    grad(E)=67.047     E(BOND)=294.023    E(ANGL)=373.408    |
 | E(IMPR)=91.468     E(VDW )=18.883     E(CDIH)=24.814     E(NOE )=25.578     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1624.838        E(kin)=841.887       temperature=1049.954   |
 | Etotal =782.951    grad(E)=67.036     E(BOND)=264.701    E(ANGL)=339.355    |
 | E(IMPR)=92.792     E(VDW )=17.470     E(CDIH)=47.436     E(NOE )=21.197     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1625.051        E(kin)=798.402       temperature=995.723    |
 | Etotal =826.648    grad(E)=65.955     E(BOND)=257.731    E(ANGL)=392.395    |
 | E(IMPR)=100.566    E(VDW )=17.024     E(CDIH)=36.846     E(NOE )=22.087     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1624.334        E(kin)=826.141       temperature=1030.317   |
 | Etotal =798.194    grad(E)=68.515     E(BOND)=283.113    E(ANGL)=374.286    |
 | E(IMPR)=67.591     E(VDW )=17.632     E(CDIH)=28.389     E(NOE )=27.183     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1608.076        E(kin)=768.462       temperature=958.383    |
 | Etotal =839.615    grad(E)=70.393     E(BOND)=299.097    E(ANGL)=394.047    |
 | E(IMPR)=80.077     E(VDW )=16.802     E(CDIH)=33.417     E(NOE )=16.174     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1600.543        E(kin)=787.524       temperature=982.157    |
 | Etotal =813.019    grad(E)=65.782     E(BOND)=255.881    E(ANGL)=392.673    |
 | E(IMPR)=79.383     E(VDW )=16.096     E(CDIH)=41.354     E(NOE )=27.632     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1576.617        E(kin)=773.007       temperature=964.051    |
 | Etotal =803.610    grad(E)=67.397     E(BOND)=283.208    E(ANGL)=353.429    |
 | E(IMPR)=75.326     E(VDW )=17.429     E(CDIH)=43.188     E(NOE )=31.030     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1593.702        E(kin)=797.858       temperature=995.044    |
 | Etotal =795.844    grad(E)=64.643     E(BOND)=234.448    E(ANGL)=414.920    |
 | E(IMPR)=81.191     E(VDW )=18.092     E(CDIH)=34.412     E(NOE )=12.781     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1608.557        E(kin)=818.911       temperature=1021.300   |
 | Etotal =789.646    grad(E)=65.884     E(BOND)=252.501    E(ANGL)=371.861    |
 | E(IMPR)=93.327     E(VDW )=20.643     E(CDIH)=29.001     E(NOE )=22.314     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1613.762        E(kin)=808.628       temperature=1008.476   |
 | Etotal =805.134    grad(E)=63.977     E(BOND)=287.359    E(ANGL)=363.889    |
 | E(IMPR)=87.772     E(VDW )=22.185     E(CDIH)=26.870     E(NOE )=17.058     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1621.881        E(kin)=803.196       temperature=1001.701   |
 | Etotal =818.685    grad(E)=66.564     E(BOND)=273.802    E(ANGL)=388.433    |
 | E(IMPR)=76.046     E(VDW )=21.852     E(CDIH)=25.622     E(NOE )=32.930     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1615.962        E(kin)=778.151       temperature=970.466    |
 | Etotal =837.811    grad(E)=64.985     E(BOND)=286.057    E(ANGL)=395.899    |
 | E(IMPR)=83.768     E(VDW )=22.206     E(CDIH)=37.727     E(NOE )=12.153     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1629.700        E(kin)=805.497       temperature=1004.571   |
 | Etotal =824.203    grad(E)=68.005     E(BOND)=296.402    E(ANGL)=371.399    |
 | E(IMPR)=84.266     E(VDW )=19.610     E(CDIH)=40.785     E(NOE )=11.741     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1609.240        E(kin)=770.525       temperature=960.956    |
 | Etotal =838.715    grad(E)=65.520     E(BOND)=262.631    E(ANGL)=412.582    |
 | E(IMPR)=85.587     E(VDW )=20.252     E(CDIH)=35.065     E(NOE )=22.597     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1654.259        E(kin)=855.267       temperature=1066.641   |
 | Etotal =798.993    grad(E)=64.828     E(BOND)=256.877    E(ANGL)=387.550    |
 | E(IMPR)=73.200     E(VDW )=20.185     E(CDIH)=34.597     E(NOE )=26.584     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1642.514        E(kin)=790.194       temperature=985.486    |
 | Etotal =852.320    grad(E)=68.724     E(BOND)=292.487    E(ANGL)=401.422    |
 | E(IMPR)=85.214     E(VDW )=17.766     E(CDIH)=35.171     E(NOE )=20.260     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1638.904        E(kin)=783.345       temperature=976.945    |
 | Etotal =855.559    grad(E)=67.137     E(BOND)=276.644    E(ANGL)=375.985    |
 | E(IMPR)=111.838    E(VDW )=20.079     E(CDIH)=41.805     E(NOE )=29.208     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1641.884        E(kin)=826.111       temperature=1030.280   |
 | Etotal =815.773    grad(E)=66.962     E(BOND)=285.850    E(ANGL)=380.264    |
 | E(IMPR)=72.461     E(VDW )=22.092     E(CDIH)=41.452     E(NOE )=13.655     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1622.673        E(kin)=776.555       temperature=968.477    |
 | Etotal =846.118    grad(E)=67.681     E(BOND)=343.195    E(ANGL)=351.988    |
 | E(IMPR)=79.970     E(VDW )=21.443     E(CDIH)=38.115     E(NOE )=11.407     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1622.504        E(kin)=800.756       temperature=998.658    |
 | Etotal =821.748    grad(E)=69.451     E(BOND)=304.849    E(ANGL)=366.615    |
 | E(IMPR)=77.662     E(VDW )=21.154     E(CDIH)=34.250     E(NOE )=17.218     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1621.352        E(kin)=788.827       temperature=983.782    |
 | Etotal =832.525    grad(E)=67.778     E(BOND)=312.105    E(ANGL)=371.652    |
 | E(IMPR)=63.190     E(VDW )=19.865     E(CDIH)=37.819     E(NOE )=27.895     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1622.826        E(kin)=779.026       temperature=971.558    |
 | Etotal =843.800    grad(E)=67.729     E(BOND)=302.885    E(ANGL)=386.595    |
 | E(IMPR)=74.252     E(VDW )=19.476     E(CDIH)=41.410     E(NOE )=19.183     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1613.751        E(kin)=819.533       temperature=1022.076   |
 | Etotal =794.218    grad(E)=67.332     E(BOND)=302.866    E(ANGL)=345.946    |
 | E(IMPR)=68.769     E(VDW )=18.592     E(CDIH)=45.054     E(NOE )=12.991     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1635.814        E(kin)=773.291       temperature=964.406    |
 | Etotal =862.523    grad(E)=67.895     E(BOND)=305.868    E(ANGL)=418.445    |
 | E(IMPR)=68.134     E(VDW )=18.269     E(CDIH)=46.648     E(NOE )=5.159      |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1632.669        E(kin)=798.437       temperature=995.766    |
 | Etotal =834.232    grad(E)=66.958     E(BOND)=282.042    E(ANGL)=398.489    |
 | E(IMPR)=84.239     E(VDW )=19.458     E(CDIH)=45.813     E(NOE )=4.192      |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1627.203        E(kin)=836.246       temperature=1042.920   |
 | Etotal =790.956    grad(E)=63.854     E(BOND)=265.958    E(ANGL)=364.925    |
 | E(IMPR)=88.075     E(VDW )=19.524     E(CDIH)=36.876     E(NOE )=15.599     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1628.392        E(kin)=777.034       temperature=969.074    |
 | Etotal =851.358    grad(E)=72.106     E(BOND)=318.823    E(ANGL)=370.898    |
 | E(IMPR)=81.501     E(VDW )=19.662     E(CDIH)=34.926     E(NOE )=25.549     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1618.407        E(kin)=842.213       temperature=1050.361   |
 | Etotal =776.194    grad(E)=65.914     E(BOND)=274.160    E(ANGL)=357.455    |
 | E(IMPR)=72.424     E(VDW )=19.963     E(CDIH)=25.400     E(NOE )=26.792     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1615.232        E(kin)=817.944       temperature=1020.095   |
 | Etotal =797.288    grad(E)=66.874     E(BOND)=277.953    E(ANGL)=357.761    |
 | E(IMPR)=82.266     E(VDW )=20.183     E(CDIH)=32.429     E(NOE )=26.696     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1605.830        E(kin)=778.228       temperature=970.563    |
 | Etotal =827.602    grad(E)=66.357     E(BOND)=266.388    E(ANGL)=402.191    |
 | E(IMPR)=76.807     E(VDW )=19.043     E(CDIH)=37.538     E(NOE )=25.636     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1643.258        E(kin)=781.310       temperature=974.407    |
 | Etotal =861.947    grad(E)=67.990     E(BOND)=262.002    E(ANGL)=413.073    |
 | E(IMPR)=101.117    E(VDW )=16.910     E(CDIH)=38.927     E(NOE )=29.919     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1616.565        E(kin)=774.989       temperature=966.524    |
 | Etotal =841.575    grad(E)=67.006     E(BOND)=281.861    E(ANGL)=397.971    |
 | E(IMPR)=84.493     E(VDW )=16.842     E(CDIH)=37.148     E(NOE )=23.261     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1625.830        E(kin)=806.873       temperature=1006.287   |
 | Etotal =818.957    grad(E)=67.399     E(BOND)=279.499    E(ANGL)=412.827    |
 | E(IMPR)=67.840     E(VDW )=16.682     E(CDIH)=28.409     E(NOE )=13.700     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1628.858        E(kin)=833.291       temperature=1039.235   |
 | Etotal =795.566    grad(E)=65.680     E(BOND)=297.570    E(ANGL)=356.906    |
 | E(IMPR)=65.989     E(VDW )=19.043     E(CDIH)=29.731     E(NOE )=26.328     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1640.992        E(kin)=805.727       temperature=1004.858   |
 | Etotal =835.266    grad(E)=67.655     E(BOND)=308.913    E(ANGL)=381.169    |
 | E(IMPR)=64.362     E(VDW )=21.412     E(CDIH)=29.200     E(NOE )=30.209     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1623.432        E(kin)=820.841       temperature=1023.707   |
 | Etotal =802.591    grad(E)=64.627     E(BOND)=293.015    E(ANGL)=370.554    |
 | E(IMPR)=68.965     E(VDW )=21.179     E(CDIH)=27.656     E(NOE )=21.222     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1628.142        E(kin)=815.160       temperature=1016.622   |
 | Etotal =812.983    grad(E)=67.743     E(BOND)=285.956    E(ANGL)=386.666    |
 | E(IMPR)=68.025     E(VDW )=22.592     E(CDIH)=30.633     E(NOE )=19.111     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1606.050        E(kin)=803.312       temperature=1001.846   |
 | Etotal =802.739    grad(E)=66.452     E(BOND)=256.735    E(ANGL)=415.609    |
 | E(IMPR)=67.274     E(VDW )=19.618     E(CDIH)=31.496     E(NOE )=12.008     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1616.033        E(kin)=815.479       temperature=1017.021   |
 | Etotal =800.554    grad(E)=68.391     E(BOND)=303.880    E(ANGL)=346.390    |
 | E(IMPR)=77.267     E(VDW )=19.146     E(CDIH)=35.745     E(NOE )=18.125     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1640.194        E(kin)=783.603       temperature=977.266    |
 | Etotal =856.591    grad(E)=69.925     E(BOND)=310.522    E(ANGL)=379.198    |
 | E(IMPR)=83.259     E(VDW )=20.143     E(CDIH)=38.217     E(NOE )=25.253     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1612.280        E(kin)=777.536       temperature=969.700    |
 | Etotal =834.743    grad(E)=68.363     E(BOND)=253.412    E(ANGL)=435.026    |
 | E(IMPR)=73.618     E(VDW )=17.870     E(CDIH)=32.739     E(NOE )=22.078     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1629.083        E(kin)=793.573       temperature=989.700    |
 | Etotal =835.510    grad(E)=66.302     E(BOND)=287.484    E(ANGL)=405.864    |
 | E(IMPR)=69.939     E(VDW )=20.110     E(CDIH)=31.958     E(NOE )=20.155     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1626.605        E(kin)=821.637       temperature=1024.701   |
 | Etotal =804.968    grad(E)=67.957     E(BOND)=259.015    E(ANGL)=363.464    |
 | E(IMPR)=97.852     E(VDW )=21.748     E(CDIH)=34.254     E(NOE )=28.634     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1651.785        E(kin)=836.928       temperature=1043.771   |
 | Etotal =814.857    grad(E)=67.546     E(BOND)=252.459    E(ANGL)=375.314    |
 | E(IMPR)=93.837     E(VDW )=23.869     E(CDIH)=45.847     E(NOE )=23.531     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1652.568        E(kin)=800.820       temperature=998.738    |
 | Etotal =851.748    grad(E)=70.325     E(BOND)=305.123    E(ANGL)=380.445    |
 | E(IMPR)=73.384     E(VDW )=25.527     E(CDIH)=43.307     E(NOE )=23.962     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1653.851        E(kin)=812.866       temperature=1013.761   |
 | Etotal =840.985    grad(E)=68.235     E(BOND)=311.613    E(ANGL)=363.419    |
 | E(IMPR)=87.822     E(VDW )=27.410     E(CDIH)=35.603     E(NOE )=15.118     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1684.733        E(kin)=780.079       temperature=972.872    |
 | Etotal =904.654    grad(E)=69.145     E(BOND)=292.568    E(ANGL)=428.557    |
 | E(IMPR)=101.535    E(VDW )=28.556     E(CDIH)=27.522     E(NOE )=25.915     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1658.852        E(kin)=834.785       temperature=1041.097   |
 | Etotal =824.067    grad(E)=66.118     E(BOND)=276.911    E(ANGL)=389.032    |
 | E(IMPR)=63.405     E(VDW )=30.814     E(CDIH)=33.673     E(NOE )=30.232     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1665.709        E(kin)=790.344       temperature=985.673    |
 | Etotal =875.365    grad(E)=69.538     E(BOND)=294.246    E(ANGL)=394.920    |
 | E(IMPR)=76.174     E(VDW )=32.291     E(CDIH)=44.494     E(NOE )=33.240     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1648.090        E(kin)=782.861       temperature=976.341    |
 | Etotal =865.228    grad(E)=69.835     E(BOND)=306.982    E(ANGL)=384.281    |
 | E(IMPR)=88.380     E(VDW )=32.746     E(CDIH)=33.178     E(NOE )=19.661     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1668.305        E(kin)=747.672       temperature=932.455    |
 | Etotal =920.634    grad(E)=71.410     E(BOND)=306.038    E(ANGL)=447.572    |
 | E(IMPR)=77.007     E(VDW )=31.694     E(CDIH)=37.431     E(NOE )=20.892     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1662.621        E(kin)=814.879       temperature=1016.272   |
 | Etotal =847.742    grad(E)=69.704     E(BOND)=294.891    E(ANGL)=387.102    |
 | E(IMPR)=59.747     E(VDW )=30.606     E(CDIH)=53.410     E(NOE )=21.986     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1682.791        E(kin)=739.131       temperature=921.804    |
 | Etotal =943.659    grad(E)=74.895     E(BOND)=308.884    E(ANGL)=446.177    |
 | E(IMPR)=88.368     E(VDW )=31.428     E(CDIH)=51.160     E(NOE )=17.643     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1650.360        E(kin)=826.487       temperature=1030.749   |
 | Etotal =823.873    grad(E)=70.229     E(BOND)=300.423    E(ANGL)=368.026    |
 | E(IMPR)=64.880     E(VDW )=31.533     E(CDIH)=46.698     E(NOE )=12.313     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1642.932        E(kin)=814.617       temperature=1015.945   |
 | Etotal =828.315    grad(E)=70.118     E(BOND)=285.160    E(ANGL)=379.847    |
 | E(IMPR)=78.022     E(VDW )=30.290     E(CDIH)=41.184     E(NOE )=13.812     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1640.105        E(kin)=789.221       temperature=984.272    |
 | Etotal =850.885    grad(E)=68.929     E(BOND)=284.625    E(ANGL)=400.653    |
 | E(IMPR)=83.208     E(VDW )=30.008     E(CDIH)=36.433     E(NOE )=15.957     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1627.884        E(kin)=780.484       temperature=973.376    |
 | Etotal =847.400    grad(E)=70.006     E(BOND)=312.295    E(ANGL)=366.288    |
 | E(IMPR)=80.240     E(VDW )=27.940     E(CDIH)=40.342     E(NOE )=20.294     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1647.356        E(kin)=783.618       temperature=977.285    |
 | Etotal =863.738    grad(E)=72.220     E(BOND)=296.153    E(ANGL)=381.189    |
 | E(IMPR)=86.724     E(VDW )=25.699     E(CDIH)=46.472     E(NOE )=27.501     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1643.666        E(kin)=807.545       temperature=1007.125   |
 | Etotal =836.121    grad(E)=66.444     E(BOND)=293.850    E(ANGL)=386.027    |
 | E(IMPR)=85.967     E(VDW )=23.793     E(CDIH)=35.496     E(NOE )=10.988     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1660.333        E(kin)=849.076       temperature=1058.920   |
 | Etotal =811.257    grad(E)=68.637     E(BOND)=288.541    E(ANGL)=356.243    |
 | E(IMPR)=82.584     E(VDW )=21.088     E(CDIH)=40.240     E(NOE )=22.561     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1645.523        E(kin)=776.410       temperature=968.296    |
 | Etotal =869.112    grad(E)=71.758     E(BOND)=323.425    E(ANGL)=391.022    |
 | E(IMPR)=75.072     E(VDW )=18.550     E(CDIH)=43.115     E(NOE )=17.929     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1654.907        E(kin)=779.001       temperature=971.527    |
 | Etotal =875.906    grad(E)=72.818     E(BOND)=345.302    E(ANGL)=380.321    |
 | E(IMPR)=77.101     E(VDW )=18.198     E(CDIH)=35.246     E(NOE )=19.738     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1646.561        E(kin)=749.603       temperature=934.864    |
 | Etotal =896.958    grad(E)=71.978     E(BOND)=306.427    E(ANGL)=438.934    |
 | E(IMPR)=81.517     E(VDW )=17.106     E(CDIH)=33.860     E(NOE )=19.114     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1631.706        E(kin)=780.301       temperature=973.149    |
 | Etotal =851.404    grad(E)=70.883     E(BOND)=310.658    E(ANGL)=409.786    |
 | E(IMPR)=67.362     E(VDW )=15.043     E(CDIH)=31.009     E(NOE )=17.546     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1638.117        E(kin)=813.576       temperature=1014.647   |
 | Etotal =824.541    grad(E)=66.716     E(BOND)=282.454    E(ANGL)=385.295    |
 | E(IMPR)=74.237     E(VDW )=16.074     E(CDIH)=37.613     E(NOE )=28.869     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1639.396        E(kin)=781.806       temperature=975.026    |
 | Etotal =857.590    grad(E)=68.936     E(BOND)=289.426    E(ANGL)=397.639    |
 | E(IMPR)=91.054     E(VDW )=16.393     E(CDIH)=37.357     E(NOE )=25.720     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1635.768        E(kin)=800.552       temperature=998.405    |
 | Etotal =835.216    grad(E)=69.233     E(BOND)=295.903    E(ANGL)=389.740    |
 | E(IMPR)=81.407     E(VDW )=17.852     E(CDIH)=33.774     E(NOE )=16.539     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1625.367        E(kin)=798.112       temperature=995.362    |
 | Etotal =827.255    grad(E)=69.888     E(BOND)=291.891    E(ANGL)=390.395    |
 | E(IMPR)=71.305     E(VDW )=19.249     E(CDIH)=36.912     E(NOE )=17.504     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1629.511        E(kin)=840.722       temperature=1048.502   |
 | Etotal =788.789    grad(E)=67.853     E(BOND)=279.850    E(ANGL)=343.486    |
 | E(IMPR)=95.285     E(VDW )=19.560     E(CDIH)=34.537     E(NOE )=16.071     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1636.542        E(kin)=841.687       temperature=1049.705   |
 | Etotal =794.856    grad(E)=67.561     E(BOND)=266.200    E(ANGL)=386.090    |
 | E(IMPR)=74.041     E(VDW )=18.534     E(CDIH)=33.688     E(NOE )=16.303     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1630.383        E(kin)=777.402       temperature=969.533    |
 | Etotal =852.981    grad(E)=69.636     E(BOND)=312.477    E(ANGL)=406.604    |
 | E(IMPR)=78.610     E(VDW )=18.417     E(CDIH)=30.463     E(NOE )=6.409      |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1593.258        E(kin)=783.102       temperature=976.641    |
 | Etotal =810.157    grad(E)=70.136     E(BOND)=285.747    E(ANGL)=372.075    |
 | E(IMPR)=91.080     E(VDW )=18.449     E(CDIH)=30.146     E(NOE )=12.660     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1605.166        E(kin)=812.562       temperature=1013.383   |
 | Etotal =792.604    grad(E)=68.893     E(BOND)=290.001    E(ANGL)=351.675    |
 | E(IMPR)=73.164     E(VDW )=19.134     E(CDIH)=33.414     E(NOE )=25.216     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1627.416        E(kin)=806.222       temperature=1005.476   |
 | Etotal =821.194    grad(E)=68.092     E(BOND)=299.340    E(ANGL)=375.233    |
 | E(IMPR)=77.239     E(VDW )=17.367     E(CDIH)=23.608     E(NOE )=28.407     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1623.113        E(kin)=768.390       temperature=958.294    |
 | Etotal =854.723    grad(E)=70.258     E(BOND)=307.355    E(ANGL)=413.612    |
 | E(IMPR)=81.238     E(VDW )=17.620     E(CDIH)=22.254     E(NOE )=12.644     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1644.590        E(kin)=832.913       temperature=1038.763   |
 | Etotal =811.677    grad(E)=67.888     E(BOND)=282.842    E(ANGL)=376.624    |
 | E(IMPR)=78.487     E(VDW )=16.316     E(CDIH)=31.648     E(NOE )=25.760     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1646.124        E(kin)=805.021       temperature=1003.978   |
 | Etotal =841.103    grad(E)=66.987     E(BOND)=261.990    E(ANGL)=400.764    |
 | E(IMPR)=104.279    E(VDW )=17.298     E(CDIH)=31.846     E(NOE )=24.925     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1656.410        E(kin)=828.366       temperature=1033.092   |
 | Etotal =828.044    grad(E)=65.754     E(BOND)=275.725    E(ANGL)=374.214    |
 | E(IMPR)=90.470     E(VDW )=16.789     E(CDIH)=40.365     E(NOE )=30.481     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1662.869        E(kin)=786.177       temperature=980.477    |
 | Etotal =876.692    grad(E)=69.588     E(BOND)=267.732    E(ANGL)=429.511    |
 | E(IMPR)=105.551    E(VDW )=16.838     E(CDIH)=40.279     E(NOE )=16.782     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1642.721        E(kin)=793.642       temperature=989.786    |
 | Etotal =849.079    grad(E)=67.791     E(BOND)=294.353    E(ANGL)=392.203    |
 | E(IMPR)=88.500     E(VDW )=18.288     E(CDIH)=37.457     E(NOE )=18.278     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1614.809        E(kin)=779.695       temperature=972.393    |
 | Etotal =835.113    grad(E)=67.907     E(BOND)=254.172    E(ANGL)=426.235    |
 | E(IMPR)=87.817     E(VDW )=19.101     E(CDIH)=37.901     E(NOE )=9.887      |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1624.295        E(kin)=837.244       temperature=1044.164   |
 | Etotal =787.052    grad(E)=67.117     E(BOND)=286.865    E(ANGL)=366.766    |
 | E(IMPR)=70.444     E(VDW )=19.262     E(CDIH)=30.485     E(NOE )=13.229     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1624.337        E(kin)=795.702       temperature=992.355    |
 | Etotal =828.635    grad(E)=70.709     E(BOND)=311.601    E(ANGL)=377.565    |
 | E(IMPR)=67.546     E(VDW )=21.327     E(CDIH)=33.216     E(NOE )=17.380     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1650.095        E(kin)=819.442       temperature=1021.963   |
 | Etotal =830.653    grad(E)=66.293     E(BOND)=264.675    E(ANGL)=367.204    |
 | E(IMPR)=99.761     E(VDW )=22.071     E(CDIH)=35.029     E(NOE )=41.914     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1687.366        E(kin)=785.592       temperature=979.747    |
 | Etotal =901.774    grad(E)=71.273     E(BOND)=290.189    E(ANGL)=422.026    |
 | E(IMPR)=84.627     E(VDW )=22.816     E(CDIH)=42.358     E(NOE )=39.758     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1672.397        E(kin)=781.612       temperature=974.783    |
 | Etotal =890.785    grad(E)=72.762     E(BOND)=335.803    E(ANGL)=407.394    |
 | E(IMPR)=78.065     E(VDW )=24.621     E(CDIH)=26.008     E(NOE )=18.893     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1622.995        E(kin)=816.910       temperature=1018.805   |
 | Etotal =806.085    grad(E)=69.237     E(BOND)=298.223    E(ANGL)=352.201    |
 | E(IMPR)=81.082     E(VDW )=23.544     E(CDIH)=30.058     E(NOE )=20.976     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1625.958        E(kin)=820.958       temperature=1023.853   |
 | Etotal =805.000    grad(E)=68.154     E(BOND)=277.378    E(ANGL)=366.892    |
 | E(IMPR)=98.317     E(VDW )=21.862     E(CDIH)=27.763     E(NOE )=12.789     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1624.078        E(kin)=790.100       temperature=985.369    |
 | Etotal =833.978    grad(E)=69.998     E(BOND)=326.742    E(ANGL)=368.250    |
 | E(IMPR)=83.430     E(VDW )=17.948     E(CDIH)=21.907     E(NOE )=15.700     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1633.047        E(kin)=820.036       temperature=1022.704   |
 | Etotal =813.011    grad(E)=66.441     E(BOND)=275.291    E(ANGL)=389.335    |
 | E(IMPR)=77.258     E(VDW )=16.605     E(CDIH)=25.263     E(NOE )=29.258     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1627.512        E(kin)=760.784       temperature=948.808    |
 | Etotal =866.728    grad(E)=70.134     E(BOND)=316.813    E(ANGL)=409.609    |
 | E(IMPR)=75.882     E(VDW )=16.359     E(CDIH)=25.904     E(NOE )=22.160     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1627.665        E(kin)=800.141       temperature=997.891    |
 | Etotal =827.525    grad(E)=69.181     E(BOND)=288.913    E(ANGL)=389.631    |
 | E(IMPR)=76.344     E(VDW )=15.529     E(CDIH)=26.931     E(NOE )=30.176     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1618.263        E(kin)=865.790       temperature=1079.765   |
 | Etotal =752.474    grad(E)=65.921     E(BOND)=267.664    E(ANGL)=350.756    |
 | E(IMPR)=70.022     E(VDW )=14.237     E(CDIH)=18.459     E(NOE )=31.336     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1633.082        E(kin)=823.818       temperature=1027.420   |
 | Etotal =809.264    grad(E)=67.967     E(BOND)=297.508    E(ANGL)=367.492    |
 | E(IMPR)=91.202     E(VDW )=14.498     E(CDIH)=21.772     E(NOE )=16.792     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1638.700        E(kin)=798.911       temperature=996.357    |
 | Etotal =839.790    grad(E)=71.504     E(BOND)=315.730    E(ANGL)=383.478    |
 | E(IMPR)=86.963     E(VDW )=15.346     E(CDIH)=23.768     E(NOE )=14.505     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1632.522        E(kin)=772.231       temperature=963.083    |
 | Etotal =860.291    grad(E)=70.473     E(BOND)=286.905    E(ANGL)=399.293    |
 | E(IMPR)=120.404    E(VDW )=15.339     E(CDIH)=24.393     E(NOE )=13.959     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1650.861        E(kin)=804.498       temperature=1003.325   |
 | Etotal =846.364    grad(E)=71.174     E(BOND)=309.380    E(ANGL)=385.923    |
 | E(IMPR)=72.072     E(VDW )=15.680     E(CDIH)=40.667     E(NOE )=22.642     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1659.519        E(kin)=786.770       temperature=981.216    |
 | Etotal =872.750    grad(E)=70.058     E(BOND)=317.884    E(ANGL)=399.333    |
 | E(IMPR)=90.244     E(VDW )=16.155     E(CDIH)=30.733     E(NOE )=18.401     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1647.653        E(kin)=838.723       temperature=1046.009   |
 | Etotal =808.929    grad(E)=68.929     E(BOND)=281.777    E(ANGL)=375.016    |
 | E(IMPR)=99.155     E(VDW )=15.074     E(CDIH)=23.933     E(NOE )=13.974     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1641.234        E(kin)=798.863       temperature=996.298    |
 | Etotal =842.371    grad(E)=69.655     E(BOND)=302.349    E(ANGL)=370.730    |
 | E(IMPR)=115.631    E(VDW )=15.595     E(CDIH)=21.605     E(NOE )=16.462     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1633.112        E(kin)=800.114       temperature=997.858    |
 | Etotal =832.998    grad(E)=68.425     E(BOND)=298.718    E(ANGL)=389.811    |
 | E(IMPR)=83.989     E(VDW )=16.114     E(CDIH)=22.197     E(NOE )=22.169     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1611.614        E(kin)=811.664       temperature=1012.263   |
 | Etotal =799.950    grad(E)=68.619     E(BOND)=297.099    E(ANGL)=348.759    |
 | E(IMPR)=82.794     E(VDW )=15.089     E(CDIH)=37.894     E(NOE )=18.315     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1648.540        E(kin)=802.597       temperature=1000.954   |
 | Etotal =845.943    grad(E)=68.379     E(BOND)=288.508    E(ANGL)=402.016    |
 | E(IMPR)=81.481     E(VDW )=15.319     E(CDIH)=38.216     E(NOE )=20.405     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1641.930        E(kin)=783.219       temperature=976.787    |
 | Etotal =858.712    grad(E)=71.010     E(BOND)=301.469    E(ANGL)=401.678    |
 | E(IMPR)=93.307     E(VDW )=14.384     E(CDIH)=34.946     E(NOE )=12.927     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3107.496        E(kin)=809.491       temperature=1009.552   |
 | Etotal =2298.005   grad(E)=179.271    E(BOND)=290.881    E(ANGL)=945.992    |
 | E(IMPR)=999.647    E(VDW )=13.758     E(CDIH)=31.954     E(NOE )=15.774     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1889.406        E(kin)=835.284       temperature=1041.721   |
 | Etotal =1054.122   grad(E)=113.595    E(BOND)=318.309    E(ANGL)=461.484    |
 | E(IMPR)=187.753    E(VDW )=13.605     E(CDIH)=45.216     E(NOE )=27.753     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1789.565        E(kin)=855.440       temperature=1066.857   |
 | Etotal =934.126    grad(E)=105.072    E(BOND)=262.570    E(ANGL)=394.095    |
 | E(IMPR)=189.802    E(VDW )=15.984     E(CDIH)=44.459     E(NOE )=27.215     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1766.001        E(kin)=764.833       temperature=953.857    |
 | Etotal =1001.168   grad(E)=110.654    E(BOND)=275.941    E(ANGL)=450.649    |
 | E(IMPR)=208.544    E(VDW )=15.066     E(CDIH)=34.406     E(NOE )=16.562     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1707.818        E(kin)=841.274       temperature=1049.191   |
 | Etotal =866.544    grad(E)=96.123     E(BOND)=265.576    E(ANGL)=411.012    |
 | E(IMPR)=133.351    E(VDW )=13.417     E(CDIH)=28.546     E(NOE )=14.641     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1724.587        E(kin)=790.042       temperature=985.297    |
 | Etotal =934.544    grad(E)=103.105    E(BOND)=266.135    E(ANGL)=432.400    |
 | E(IMPR)=171.166    E(VDW )=13.811     E(CDIH)=31.121     E(NOE )=19.911     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1737.667        E(kin)=771.880       temperature=962.646    |
 | Etotal =965.787    grad(E)=108.580    E(BOND)=308.058    E(ANGL)=434.675    |
 | E(IMPR)=154.222    E(VDW )=15.882     E(CDIH)=28.127     E(NOE )=24.823     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1766.195        E(kin)=781.141       temperature=974.196    |
 | Etotal =985.054    grad(E)=108.802    E(BOND)=313.117    E(ANGL)=451.980    |
 | E(IMPR)=150.372    E(VDW )=16.487     E(CDIH)=30.533     E(NOE )=22.566     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1749.520        E(kin)=776.299       temperature=968.157    |
 | Etotal =973.221    grad(E)=109.345    E(BOND)=335.489    E(ANGL)=409.554    |
 | E(IMPR)=162.720    E(VDW )=16.520     E(CDIH)=28.486     E(NOE )=20.452     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1771.354        E(kin)=815.816       temperature=1017.441   |
 | Etotal =955.538    grad(E)=108.580    E(BOND)=264.362    E(ANGL)=480.405    |
 | E(IMPR)=139.440    E(VDW )=15.862     E(CDIH)=32.422     E(NOE )=23.046     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1744.678        E(kin)=801.827       temperature=999.994    |
 | Etotal =942.851    grad(E)=107.299    E(BOND)=273.520    E(ANGL)=438.860    |
 | E(IMPR)=152.873    E(VDW )=16.767     E(CDIH)=40.262     E(NOE )=20.570     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1728.786        E(kin)=774.610       temperature=966.051    |
 | Etotal =954.176    grad(E)=107.355    E(BOND)=316.687    E(ANGL)=425.952    |
 | E(IMPR)=148.119    E(VDW )=16.585     E(CDIH)=28.054     E(NOE )=18.779     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1732.620        E(kin)=831.077       temperature=1036.473   |
 | Etotal =901.543    grad(E)=105.425    E(BOND)=287.244    E(ANGL)=412.655    |
 | E(IMPR)=138.298    E(VDW )=15.670     E(CDIH)=25.765     E(NOE )=21.911     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1719.746        E(kin)=794.611       temperature=990.995    |
 | Etotal =925.135    grad(E)=101.413    E(BOND)=286.752    E(ANGL)=437.400    |
 | E(IMPR)=134.739    E(VDW )=15.086     E(CDIH)=31.293     E(NOE )=19.864     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1774.927        E(kin)=819.652       temperature=1022.225   |
 | Etotal =955.275    grad(E)=110.141    E(BOND)=288.277    E(ANGL)=460.660    |
 | E(IMPR)=136.269    E(VDW )=14.048     E(CDIH)=38.247     E(NOE )=17.775     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1751.813        E(kin)=765.171       temperature=954.279    |
 | Etotal =986.642    grad(E)=113.800    E(BOND)=288.970    E(ANGL)=457.201    |
 | E(IMPR)=168.211    E(VDW )=15.016     E(CDIH)=33.078     E(NOE )=24.167     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1749.074        E(kin)=756.471       temperature=943.429    |
 | Etotal =992.603    grad(E)=112.308    E(BOND)=279.056    E(ANGL)=487.459    |
 | E(IMPR)=158.674    E(VDW )=15.096     E(CDIH)=36.644     E(NOE )=15.674     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1742.624        E(kin)=746.530       temperature=931.030    |
 | Etotal =996.095    grad(E)=109.142    E(BOND)=326.314    E(ANGL)=487.673    |
 | E(IMPR)=111.808    E(VDW )=14.850     E(CDIH)=34.766     E(NOE )=20.683     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1748.168        E(kin)=838.504       temperature=1045.735   |
 | Etotal =909.664    grad(E)=105.412    E(BOND)=289.664    E(ANGL)=437.185    |
 | E(IMPR)=126.514    E(VDW )=14.581     E(CDIH)=27.161     E(NOE )=14.560     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1694.359        E(kin)=809.040       temperature=1008.990   |
 | Etotal =885.319    grad(E)=103.308    E(BOND)=311.894    E(ANGL)=391.946    |
 | E(IMPR)=115.867    E(VDW )=14.952     E(CDIH)=33.252     E(NOE )=17.407     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1734.225        E(kin)=806.978       temperature=1006.418   |
 | Etotal =927.247    grad(E)=102.405    E(BOND)=303.351    E(ANGL)=425.115    |
 | E(IMPR)=134.091    E(VDW )=15.544     E(CDIH)=26.536     E(NOE )=22.609     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1725.137        E(kin)=844.095       temperature=1052.709   |
 | Etotal =881.041    grad(E)=105.634    E(BOND)=274.798    E(ANGL)=388.832    |
 | E(IMPR)=149.372    E(VDW )=15.271     E(CDIH)=24.687     E(NOE )=28.083     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1712.454        E(kin)=803.367       temperature=1001.916   |
 | Etotal =909.086    grad(E)=105.891    E(BOND)=292.565    E(ANGL)=435.791    |
 | E(IMPR)=130.066    E(VDW )=16.981     E(CDIH)=23.986     E(NOE )=9.698      |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1726.189        E(kin)=839.101       temperature=1046.480   |
 | Etotal =887.088    grad(E)=102.809    E(BOND)=269.273    E(ANGL)=375.191    |
 | E(IMPR)=175.601    E(VDW )=15.957     E(CDIH)=36.352     E(NOE )=14.713     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1743.374        E(kin)=802.503       temperature=1000.838   |
 | Etotal =940.871    grad(E)=104.769    E(BOND)=287.800    E(ANGL)=442.889    |
 | E(IMPR)=135.887    E(VDW )=16.109     E(CDIH)=34.242     E(NOE )=23.945     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1748.569        E(kin)=851.263       temperature=1061.648   |
 | Etotal =897.306    grad(E)=100.018    E(BOND)=290.852    E(ANGL)=431.232    |
 | E(IMPR)=109.395    E(VDW )=15.855     E(CDIH)=28.281     E(NOE )=21.690     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1743.041        E(kin)=785.507       temperature=979.641    |
 | Etotal =957.534    grad(E)=105.024    E(BOND)=291.776    E(ANGL)=469.223    |
 | E(IMPR)=126.586    E(VDW )=15.971     E(CDIH)=32.012     E(NOE )=21.966     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1748.478        E(kin)=774.067       temperature=965.374    |
 | Etotal =974.411    grad(E)=108.123    E(BOND)=283.267    E(ANGL)=490.542    |
 | E(IMPR)=137.796    E(VDW )=14.726     E(CDIH)=33.352     E(NOE )=14.728     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1738.591        E(kin)=772.912       temperature=963.933    |
 | Etotal =965.679    grad(E)=103.105    E(BOND)=305.177    E(ANGL)=455.697    |
 | E(IMPR)=134.722    E(VDW )=14.241     E(CDIH)=37.963     E(NOE )=17.880     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1731.208        E(kin)=779.981       temperature=972.749    |
 | Etotal =951.227    grad(E)=102.420    E(BOND)=322.372    E(ANGL)=442.148    |
 | E(IMPR)=116.726    E(VDW )=14.108     E(CDIH)=29.372     E(NOE )=26.500     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1729.482        E(kin)=824.556       temperature=1028.341   |
 | Etotal =904.925    grad(E)=102.056    E(BOND)=304.078    E(ANGL)=416.416    |
 | E(IMPR)=123.168    E(VDW )=15.127     E(CDIH)=28.847     E(NOE )=17.290     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1732.613        E(kin)=770.741       temperature=961.226    |
 | Etotal =961.872    grad(E)=106.596    E(BOND)=304.831    E(ANGL)=436.665    |
 | E(IMPR)=144.815    E(VDW )=16.082     E(CDIH)=28.463     E(NOE )=31.015     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1735.164        E(kin)=826.984       temperature=1031.369   |
 | Etotal =908.180    grad(E)=104.271    E(BOND)=301.814    E(ANGL)=400.864    |
 | E(IMPR)=127.841    E(VDW )=17.197     E(CDIH)=31.366     E(NOE )=29.098     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1788.731        E(kin)=796.228       temperature=993.012    |
 | Etotal =992.502    grad(E)=109.118    E(BOND)=299.924    E(ANGL)=480.066    |
 | E(IMPR)=126.632    E(VDW )=17.882     E(CDIH)=37.627     E(NOE )=30.371     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1737.149        E(kin)=840.369       temperature=1048.062   |
 | Etotal =896.780    grad(E)=109.351    E(BOND)=247.458    E(ANGL)=413.697    |
 | E(IMPR)=163.755    E(VDW )=17.462     E(CDIH)=36.478     E(NOE )=17.929     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1719.219        E(kin)=768.319       temperature=958.205    |
 | Etotal =950.900    grad(E)=107.948    E(BOND)=309.370    E(ANGL)=452.949    |
 | E(IMPR)=123.317    E(VDW )=19.186     E(CDIH)=30.815     E(NOE )=15.263     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1754.710        E(kin)=766.361       temperature=955.763    |
 | Etotal =988.349    grad(E)=108.425    E(BOND)=318.982    E(ANGL)=420.847    |
 | E(IMPR)=168.333    E(VDW )=20.022     E(CDIH)=32.941     E(NOE )=27.223     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1742.934        E(kin)=811.891       temperature=1012.546   |
 | Etotal =931.042    grad(E)=102.364    E(BOND)=315.696    E(ANGL)=419.622    |
 | E(IMPR)=129.523    E(VDW )=21.053     E(CDIH)=30.811     E(NOE )=14.337     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1708.388        E(kin)=706.185       temperature=880.715    |
 | Etotal =1002.203   grad(E)=105.675    E(BOND)=349.840    E(ANGL)=464.947    |
 | E(IMPR)=111.556    E(VDW )=21.650     E(CDIH)=27.401     E(NOE )=26.809     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1698.241        E(kin)=826.537       temperature=1030.812   |
 | Etotal =871.704    grad(E)=96.437     E(BOND)=242.547    E(ANGL)=431.187    |
 | E(IMPR)=132.918    E(VDW )=22.097     E(CDIH)=22.312     E(NOE )=20.644     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1740.457        E(kin)=756.051       temperature=942.905    |
 | Etotal =984.406    grad(E)=103.472    E(BOND)=319.334    E(ANGL)=452.675    |
 | E(IMPR)=137.890    E(VDW )=21.967     E(CDIH)=25.381     E(NOE )=27.159     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1730.716        E(kin)=843.898       temperature=1052.463   |
 | Etotal =886.818    grad(E)=97.848     E(BOND)=279.552    E(ANGL)=414.083    |
 | E(IMPR)=126.382    E(VDW )=23.157     E(CDIH)=24.446     E(NOE )=19.199     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1740.312        E(kin)=779.050       temperature=971.588    |
 | Etotal =961.262    grad(E)=103.622    E(BOND)=308.618    E(ANGL)=429.929    |
 | E(IMPR)=139.877    E(VDW )=24.499     E(CDIH)=29.464     E(NOE )=28.874     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1724.751        E(kin)=811.986       temperature=1012.664   |
 | Etotal =912.766    grad(E)=96.269     E(BOND)=281.638    E(ANGL)=421.248    |
 | E(IMPR)=123.454    E(VDW )=25.511     E(CDIH)=36.316     E(NOE )=24.598     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1732.842        E(kin)=833.148       temperature=1039.056   |
 | Etotal =899.694    grad(E)=97.052     E(BOND)=286.251    E(ANGL)=399.707    |
 | E(IMPR)=134.644    E(VDW )=24.139     E(CDIH)=34.952     E(NOE )=20.001     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1723.016        E(kin)=874.717       temperature=1090.899   |
 | Etotal =848.299    grad(E)=92.848     E(BOND)=282.776    E(ANGL)=395.511    |
 | E(IMPR)=95.795     E(VDW )=23.411     E(CDIH)=31.586     E(NOE )=19.219     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1719.806        E(kin)=821.700       temperature=1024.779   |
 | Etotal =898.106    grad(E)=97.141     E(BOND)=298.887    E(ANGL)=425.149    |
 | E(IMPR)=97.895     E(VDW )=23.857     E(CDIH)=31.953     E(NOE )=20.366     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1737.482        E(kin)=769.470       temperature=959.641    |
 | Etotal =968.011    grad(E)=101.810    E(BOND)=354.428    E(ANGL)=411.652    |
 | E(IMPR)=121.961    E(VDW )=24.902     E(CDIH)=32.363     E(NOE )=22.706     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1752.448        E(kin)=845.471       temperature=1054.424   |
 | Etotal =906.978    grad(E)=96.416     E(BOND)=283.446    E(ANGL)=430.137    |
 | E(IMPR)=105.732    E(VDW )=23.477     E(CDIH)=27.371     E(NOE )=36.815     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1746.281        E(kin)=779.341       temperature=971.951    |
 | Etotal =966.941    grad(E)=98.735     E(BOND)=284.428    E(ANGL)=484.680    |
 | E(IMPR)=112.016    E(VDW )=23.577     E(CDIH)=29.449     E(NOE )=32.789     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1734.310        E(kin)=824.100       temperature=1027.773   |
 | Etotal =910.210    grad(E)=98.048     E(BOND)=306.185    E(ANGL)=422.378    |
 | E(IMPR)=106.289    E(VDW )=23.172     E(CDIH)=23.993     E(NOE )=28.193     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1700.079        E(kin)=755.195       temperature=941.838    |
 | Etotal =944.884    grad(E)=96.969     E(BOND)=278.984    E(ANGL)=479.567    |
 | E(IMPR)=118.351    E(VDW )=24.472     E(CDIH)=28.115     E(NOE )=15.394     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1718.901        E(kin)=798.602       temperature=995.972    |
 | Etotal =920.299    grad(E)=97.974     E(BOND)=274.740    E(ANGL)=468.551    |
 | E(IMPR)=101.980    E(VDW )=26.885     E(CDIH)=37.829     E(NOE )=10.314     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1711.024        E(kin)=812.059       temperature=1012.755   |
 | Etotal =898.966    grad(E)=100.587    E(BOND)=324.569    E(ANGL)=389.118    |
 | E(IMPR)=114.425    E(VDW )=24.780     E(CDIH)=37.016     E(NOE )=9.058      |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1722.715        E(kin)=790.846       temperature=986.300    |
 | Etotal =931.869    grad(E)=100.122    E(BOND)=291.379    E(ANGL)=451.482    |
 | E(IMPR)=108.176    E(VDW )=24.273     E(CDIH)=39.665     E(NOE )=16.893     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1719.018        E(kin)=808.894       temperature=1008.808   |
 | Etotal =910.123    grad(E)=95.533     E(BOND)=302.443    E(ANGL)=404.750    |
 | E(IMPR)=119.811    E(VDW )=23.665     E(CDIH)=44.115     E(NOE )=15.339     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1734.289        E(kin)=792.753       temperature=988.677    |
 | Etotal =941.536    grad(E)=98.042     E(BOND)=310.624    E(ANGL)=465.170    |
 | E(IMPR)=92.055     E(VDW )=19.282     E(CDIH)=42.811     E(NOE )=11.594     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1731.795        E(kin)=804.557       temperature=1003.399   |
 | Etotal =927.238    grad(E)=98.444     E(BOND)=332.277    E(ANGL)=405.624    |
 | E(IMPR)=120.721    E(VDW )=18.664     E(CDIH)=38.972     E(NOE )=10.980     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1710.106        E(kin)=783.313       temperature=976.905    |
 | Etotal =926.792    grad(E)=99.748     E(BOND)=329.230    E(ANGL)=417.787    |
 | E(IMPR)=107.442    E(VDW )=17.088     E(CDIH)=35.141     E(NOE )=20.104     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1704.270        E(kin)=770.451       temperature=960.864    |
 | Etotal =933.818    grad(E)=98.433     E(BOND)=314.688    E(ANGL)=422.191    |
 | E(IMPR)=125.669    E(VDW )=19.032     E(CDIH)=32.851     E(NOE )=19.388     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1733.960        E(kin)=814.522       temperature=1015.827   |
 | Etotal =919.438    grad(E)=99.878     E(BOND)=295.592    E(ANGL)=425.849    |
 | E(IMPR)=120.473    E(VDW )=18.883     E(CDIH)=41.081     E(NOE )=17.559     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1739.796        E(kin)=789.361       temperature=984.448    |
 | Etotal =950.435    grad(E)=101.291    E(BOND)=309.413    E(ANGL)=448.774    |
 | E(IMPR)=114.758    E(VDW )=18.454     E(CDIH)=38.065     E(NOE )=20.970     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1725.533        E(kin)=809.645       temperature=1009.745   |
 | Etotal =915.888    grad(E)=95.508     E(BOND)=274.136    E(ANGL)=448.897    |
 | E(IMPR)=115.521    E(VDW )=18.850     E(CDIH)=34.898     E(NOE )=23.587     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1711.592        E(kin)=752.726       temperature=938.759    |
 | Etotal =958.865    grad(E)=97.707     E(BOND)=328.181    E(ANGL)=449.440    |
 | E(IMPR)=117.969    E(VDW )=18.526     E(CDIH)=28.619     E(NOE )=16.131     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1731.344        E(kin)=741.182       temperature=924.361    |
 | Etotal =990.162    grad(E)=100.686    E(BOND)=345.802    E(ANGL)=438.553    |
 | E(IMPR)=139.457    E(VDW )=18.833     E(CDIH)=27.261     E(NOE )=20.256     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1720.468        E(kin)=778.085       temperature=970.384    |
 | Etotal =942.384    grad(E)=99.149     E(BOND)=294.214    E(ANGL)=465.645    |
 | E(IMPR)=119.485    E(VDW )=18.877     E(CDIH)=31.215     E(NOE )=12.947     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1723.680        E(kin)=782.035       temperature=975.311    |
 | Etotal =941.645    grad(E)=97.195     E(BOND)=284.679    E(ANGL)=453.210    |
 | E(IMPR)=137.279    E(VDW )=17.871     E(CDIH)=35.880     E(NOE )=12.725     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1720.893        E(kin)=801.037       temperature=999.009    |
 | Etotal =919.856    grad(E)=95.229     E(BOND)=322.215    E(ANGL)=395.448    |
 | E(IMPR)=126.248    E(VDW )=15.815     E(CDIH)=37.341     E(NOE )=22.789     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1742.548        E(kin)=781.994       temperature=975.259    |
 | Etotal =960.554    grad(E)=101.696    E(BOND)=328.153    E(ANGL)=422.278    |
 | E(IMPR)=135.100    E(VDW )=15.181     E(CDIH)=46.611     E(NOE )=13.230     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1723.342        E(kin)=772.111       temperature=962.935    |
 | Etotal =951.231    grad(E)=99.714     E(BOND)=318.355    E(ANGL)=453.911    |
 | E(IMPR)=102.563    E(VDW )=15.268     E(CDIH)=48.055     E(NOE )=13.080     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1736.361        E(kin)=848.516       temperature=1058.223   |
 | Etotal =887.845    grad(E)=100.852    E(BOND)=286.018    E(ANGL)=422.822    |
 | E(IMPR)=101.062    E(VDW )=17.278     E(CDIH)=47.102     E(NOE )=13.564     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1727.449        E(kin)=821.225       temperature=1024.186   |
 | Etotal =906.224    grad(E)=97.862     E(BOND)=337.153    E(ANGL)=377.914    |
 | E(IMPR)=122.841    E(VDW )=18.878     E(CDIH)=41.734     E(NOE )=7.705      |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1728.794        E(kin)=772.204       temperature=963.050    |
 | Etotal =956.589    grad(E)=101.278    E(BOND)=344.838    E(ANGL)=431.503    |
 | E(IMPR)=109.272    E(VDW )=20.262     E(CDIH)=32.651     E(NOE )=18.064     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1730.614        E(kin)=792.817       temperature=988.757    |
 | Etotal =937.798    grad(E)=99.002     E(BOND)=314.812    E(ANGL)=441.200    |
 | E(IMPR)=109.050    E(VDW )=21.280     E(CDIH)=31.371     E(NOE )=20.085     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1720.082        E(kin)=798.841       temperature=996.271    |
 | Etotal =921.241    grad(E)=100.169    E(BOND)=289.876    E(ANGL)=438.977    |
 | E(IMPR)=123.761    E(VDW )=21.785     E(CDIH)=26.130     E(NOE )=20.712     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1727.354        E(kin)=795.356       temperature=991.924    |
 | Etotal =931.998    grad(E)=101.616    E(BOND)=303.901    E(ANGL)=411.317    |
 | E(IMPR)=147.555    E(VDW )=22.336     E(CDIH)=23.764     E(NOE )=23.127     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1731.828        E(kin)=800.997       temperature=998.959    |
 | Etotal =930.831    grad(E)=98.116     E(BOND)=319.834    E(ANGL)=409.247    |
 | E(IMPR)=131.233    E(VDW )=22.274     E(CDIH)=30.042     E(NOE )=18.201     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1727.916        E(kin)=812.273       temperature=1013.022   |
 | Etotal =915.643    grad(E)=98.357     E(BOND)=303.809    E(ANGL)=426.506    |
 | E(IMPR)=109.479    E(VDW )=22.175     E(CDIH)=30.762     E(NOE )=22.911     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1729.073        E(kin)=813.997       temperature=1015.172   |
 | Etotal =915.077    grad(E)=96.599     E(BOND)=312.498    E(ANGL)=408.240    |
 | E(IMPR)=121.943    E(VDW )=20.483     E(CDIH)=31.717     E(NOE )=20.196     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1726.817        E(kin)=822.684       temperature=1026.006   |
 | Etotal =904.133    grad(E)=97.587     E(BOND)=319.095    E(ANGL)=415.050    |
 | E(IMPR)=91.178     E(VDW )=18.892     E(CDIH)=37.564     E(NOE )=22.354     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1742.806        E(kin)=832.026       temperature=1037.656   |
 | Etotal =910.780    grad(E)=101.540    E(BOND)=271.927    E(ANGL)=446.596    |
 | E(IMPR)=110.839    E(VDW )=18.926     E(CDIH)=34.124     E(NOE )=28.367     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1733.554        E(kin)=767.274       temperature=956.902    |
 | Etotal =966.280    grad(E)=102.454    E(BOND)=307.391    E(ANGL)=450.089    |
 | E(IMPR)=124.316    E(VDW )=18.639     E(CDIH)=37.646     E(NOE )=28.200     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1705.224        E(kin)=861.080       temperature=1073.892   |
 | Etotal =844.144    grad(E)=93.585     E(BOND)=283.416    E(ANGL)=376.256    |
 | E(IMPR)=110.175    E(VDW )=19.088     E(CDIH)=33.402     E(NOE )=21.807     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1713.950        E(kin)=766.934       temperature=956.478    |
 | Etotal =947.016    grad(E)=99.439     E(BOND)=311.365    E(ANGL)=458.824    |
 | E(IMPR)=101.372    E(VDW )=18.790     E(CDIH)=29.782     E(NOE )=26.882     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1725.814        E(kin)=822.288       temperature=1025.513   |
 | Etotal =903.526    grad(E)=97.142     E(BOND)=287.879    E(ANGL)=440.412    |
 | E(IMPR)=106.221    E(VDW )=18.863     E(CDIH)=31.505     E(NOE )=18.646     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1719.326        E(kin)=813.226       temperature=1014.211   |
 | Etotal =906.099    grad(E)=100.323    E(BOND)=327.740    E(ANGL)=409.377    |
 | E(IMPR)=103.392    E(VDW )=17.475     E(CDIH)=35.344     E(NOE )=12.771     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1726.688        E(kin)=817.519       temperature=1019.564   |
 | Etotal =909.170    grad(E)=100.417    E(BOND)=317.322    E(ANGL)=400.446    |
 | E(IMPR)=115.770    E(VDW )=16.656     E(CDIH)=40.783     E(NOE )=18.192     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1719.485        E(kin)=807.609       temperature=1007.205   |
 | Etotal =911.876    grad(E)=98.495     E(BOND)=330.841    E(ANGL)=416.914    |
 | E(IMPR)=101.030    E(VDW )=15.607     E(CDIH)=34.379     E(NOE )=13.104     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1733.317        E(kin)=802.208       temperature=1000.470   |
 | Etotal =931.108    grad(E)=103.674    E(BOND)=304.378    E(ANGL)=428.620    |
 | E(IMPR)=127.259    E(VDW )=16.330     E(CDIH)=30.951     E(NOE )=23.570     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1737.345        E(kin)=771.303       temperature=961.927    |
 | Etotal =966.042    grad(E)=104.510    E(BOND)=334.984    E(ANGL)=456.956    |
 | E(IMPR)=118.553    E(VDW )=16.082     E(CDIH)=26.254     E(NOE )=13.212     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1727.531        E(kin)=764.256       temperature=953.138    |
 | Etotal =963.275    grad(E)=103.284    E(BOND)=347.232    E(ANGL)=443.895    |
 | E(IMPR)=106.484    E(VDW )=16.677     E(CDIH)=30.751     E(NOE )=18.235     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1704.775        E(kin)=794.804       temperature=991.235    |
 | Etotal =909.971    grad(E)=99.368     E(BOND)=296.353    E(ANGL)=441.938    |
 | E(IMPR)=103.882    E(VDW )=16.850     E(CDIH)=34.482     E(NOE )=16.466     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1755.227        E(kin)=780.205       temperature=973.029    |
 | Etotal =975.022    grad(E)=102.198    E(BOND)=330.777    E(ANGL)=466.000    |
 | E(IMPR)=108.409    E(VDW )=18.326     E(CDIH)=30.185     E(NOE )=21.325     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1715.407        E(kin)=811.682       temperature=1012.285   |
 | Etotal =903.725    grad(E)=99.465     E(BOND)=312.902    E(ANGL)=428.627    |
 | E(IMPR)=90.753     E(VDW )=17.083     E(CDIH)=32.671     E(NOE )=21.691     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1725.520        E(kin)=769.269       temperature=959.390    |
 | Etotal =956.251    grad(E)=100.113    E(BOND)=382.758    E(ANGL)=408.043    |
 | E(IMPR)=100.068    E(VDW )=18.411     E(CDIH)=30.202     E(NOE )=16.768     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1738.929        E(kin)=826.276       temperature=1030.486   |
 | Etotal =912.652    grad(E)=102.729    E(BOND)=308.238    E(ANGL)=444.693    |
 | E(IMPR)=95.466     E(VDW )=18.815     E(CDIH)=25.916     E(NOE )=19.525     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1731.546        E(kin)=829.694       temperature=1034.748   |
 | Etotal =901.852    grad(E)=100.049    E(BOND)=299.109    E(ANGL)=423.468    |
 | E(IMPR)=109.015    E(VDW )=19.995     E(CDIH)=25.275     E(NOE )=24.990     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1702.979        E(kin)=826.763       temperature=1031.094   |
 | Etotal =876.215    grad(E)=97.792     E(BOND)=269.975    E(ANGL)=448.781    |
 | E(IMPR)=89.599     E(VDW )=20.920     E(CDIH)=24.190     E(NOE )=22.749     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1719.812        E(kin)=834.834       temperature=1041.159   |
 | Etotal =884.978    grad(E)=95.956     E(BOND)=314.396    E(ANGL)=383.921    |
 | E(IMPR)=128.255    E(VDW )=20.373     E(CDIH)=21.188     E(NOE )=16.845     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1730.129        E(kin)=800.804       temperature=998.718    |
 | Etotal =929.325    grad(E)=103.916    E(BOND)=306.805    E(ANGL)=464.196    |
 | E(IMPR)=87.682     E(VDW )=21.487     E(CDIH)=29.774     E(NOE )=19.382     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1713.698        E(kin)=774.452       temperature=965.854    |
 | Etotal =939.246    grad(E)=103.112    E(BOND)=341.656    E(ANGL)=439.143    |
 | E(IMPR)=94.346     E(VDW )=21.010     E(CDIH)=27.483     E(NOE )=15.608     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1717.460        E(kin)=809.481       temperature=1009.540   |
 | Etotal =907.979    grad(E)=101.473    E(BOND)=320.488    E(ANGL)=411.175    |
 | E(IMPR)=110.143    E(VDW )=20.988     E(CDIH)=27.935     E(NOE )=17.251     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1716.368        E(kin)=844.309       temperature=1052.975   |
 | Etotal =872.059    grad(E)=98.603     E(BOND)=283.097    E(ANGL)=413.204    |
 | E(IMPR)=112.465    E(VDW )=20.294     E(CDIH)=26.508     E(NOE )=16.490     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1724.458        E(kin)=819.677       temperature=1022.256   |
 | Etotal =904.781    grad(E)=100.322    E(BOND)=324.282    E(ANGL)=391.688    |
 | E(IMPR)=117.260    E(VDW )=18.783     E(CDIH)=31.066     E(NOE )=21.701     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1743.797        E(kin)=821.851       temperature=1024.968   |
 | Etotal =921.946    grad(E)=104.939    E(BOND)=308.513    E(ANGL)=442.184    |
 | E(IMPR)=95.947     E(VDW )=19.573     E(CDIH)=29.170     E(NOE )=26.559     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1753.979        E(kin)=799.384       temperature=996.948    |
 | Etotal =954.595    grad(E)=103.711    E(BOND)=319.973    E(ANGL)=437.286    |
 | E(IMPR)=116.328    E(VDW )=19.068     E(CDIH)=25.369     E(NOE )=36.570     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1756.623        E(kin)=768.650       temperature=958.618    |
 | Etotal =987.973    grad(E)=106.973    E(BOND)=328.211    E(ANGL)=454.892    |
 | E(IMPR)=125.924    E(VDW )=19.187     E(CDIH)=24.812     E(NOE )=34.947     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1729.454        E(kin)=827.330       temperature=1031.800   |
 | Etotal =902.124    grad(E)=98.814     E(BOND)=291.547    E(ANGL)=432.222    |
 | E(IMPR)=109.266    E(VDW )=19.691     E(CDIH)=32.000     E(NOE )=17.397     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1750.996        E(kin)=752.745       temperature=938.782    |
 | Etotal =998.251    grad(E)=105.838    E(BOND)=302.103    E(ANGL)=532.053    |
 | E(IMPR)=88.873     E(VDW )=18.183     E(CDIH)=36.072     E(NOE )=20.966     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1728.869        E(kin)=787.804       temperature=982.505    |
 | Etotal =941.065    grad(E)=104.192    E(BOND)=301.142    E(ANGL)=463.187    |
 | E(IMPR)=107.697    E(VDW )=16.437     E(CDIH)=32.922     E(NOE )=19.680     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1727.524        E(kin)=824.288       temperature=1028.006   |
 | Etotal =903.236    grad(E)=99.499     E(BOND)=279.583    E(ANGL)=449.471    |
 | E(IMPR)=111.005    E(VDW )=17.282     E(CDIH)=31.519     E(NOE )=14.376     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1716.083        E(kin)=811.961       temperature=1012.633   |
 | Etotal =904.122    grad(E)=99.408     E(BOND)=341.868    E(ANGL)=402.966    |
 | E(IMPR)=79.882     E(VDW )=17.035     E(CDIH)=33.311     E(NOE )=29.060     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1709.329        E(kin)=760.482       temperature=948.431    |
 | Etotal =948.848    grad(E)=105.546    E(BOND)=301.108    E(ANGL)=476.840    |
 | E(IMPR)=103.446    E(VDW )=16.090     E(CDIH)=30.730     E(NOE )=20.634     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1700.960        E(kin)=803.871       temperature=1002.544   |
 | Etotal =897.089    grad(E)=101.751    E(BOND)=294.887    E(ANGL)=435.997    |
 | E(IMPR)=98.792     E(VDW )=15.757     E(CDIH)=24.701     E(NOE )=26.956     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1697.392        E(kin)=819.296       temperature=1021.781   |
 | Etotal =878.096    grad(E)=97.903     E(BOND)=266.112    E(ANGL)=434.034    |
 | E(IMPR)=105.425    E(VDW )=17.091     E(CDIH)=33.315     E(NOE )=22.120     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1724.757        E(kin)=796.100       temperature=992.852    |
 | Etotal =928.657    grad(E)=101.754    E(BOND)=269.255    E(ANGL)=467.983    |
 | E(IMPR)=118.147    E(VDW )=17.906     E(CDIH)=38.889     E(NOE )=16.477     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1746.257        E(kin)=807.461       temperature=1007.021   |
 | Etotal =938.796    grad(E)=104.274    E(BOND)=319.261    E(ANGL)=450.203    |
 | E(IMPR)=99.197     E(VDW )=17.186     E(CDIH)=34.759     E(NOE )=18.188     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1716.824        E(kin)=816.504       temperature=1018.299   |
 | Etotal =900.320    grad(E)=102.421    E(BOND)=279.980    E(ANGL)=425.637    |
 | E(IMPR)=126.996    E(VDW )=15.867     E(CDIH)=35.904     E(NOE )=15.935     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1701.374        E(kin)=822.973       temperature=1026.367   |
 | Etotal =878.401    grad(E)=98.345     E(BOND)=324.113    E(ANGL)=384.170    |
 | E(IMPR)=102.286    E(VDW )=15.990     E(CDIH)=39.844     E(NOE )=11.997     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1720.839        E(kin)=762.383       temperature=950.802    |
 | Etotal =958.456    grad(E)=100.661    E(BOND)=334.432    E(ANGL)=438.259    |
 | E(IMPR)=113.758    E(VDW )=16.731     E(CDIH)=39.361     E(NOE )=15.915     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1733.003        E(kin)=794.698       temperature=991.104    |
 | Etotal =938.304    grad(E)=104.852    E(BOND)=288.485    E(ANGL)=467.275    |
 | E(IMPR)=115.203    E(VDW )=15.530     E(CDIH)=30.270     E(NOE )=21.542     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1709.801        E(kin)=824.128       temperature=1027.807   |
 | Etotal =885.673    grad(E)=100.348    E(BOND)=290.465    E(ANGL)=422.683    |
 | E(IMPR)=103.203    E(VDW )=16.784     E(CDIH)=26.822     E(NOE )=25.715     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1742.892        E(kin)=741.603       temperature=924.886    |
 | Etotal =1001.289   grad(E)=108.929    E(BOND)=342.942    E(ANGL)=482.346    |
 | E(IMPR)=105.558    E(VDW )=17.556     E(CDIH)=28.873     E(NOE )=24.015     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1729.469        E(kin)=759.337       temperature=947.004    |
 | Etotal =970.131    grad(E)=104.387    E(BOND)=367.618    E(ANGL)=419.421    |
 | E(IMPR)=107.875    E(VDW )=16.324     E(CDIH)=34.427     E(NOE )=24.467     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1729.480        E(kin)=751.910       temperature=937.740    |
 | Etotal =977.571    grad(E)=103.465    E(BOND)=295.211    E(ANGL)=485.507    |
 | E(IMPR)=140.366    E(VDW )=15.055     E(CDIH)=28.060     E(NOE )=13.372     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1721.111        E(kin)=784.120       temperature=977.911    |
 | Etotal =936.991    grad(E)=103.148    E(BOND)=303.084    E(ANGL)=449.118    |
 | E(IMPR)=119.447    E(VDW )=16.047     E(CDIH)=28.242     E(NOE )=21.053     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1732.507        E(kin)=821.228       temperature=1024.190   |
 | Etotal =911.279    grad(E)=101.306    E(BOND)=302.516    E(ANGL)=440.486    |
 | E(IMPR)=110.713    E(VDW )=14.800     E(CDIH)=27.786     E(NOE )=14.978     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1725.491        E(kin)=813.748       temperature=1014.862   |
 | Etotal =911.743    grad(E)=103.961    E(BOND)=332.168    E(ANGL)=409.927    |
 | E(IMPR)=104.839    E(VDW )=14.136     E(CDIH)=28.148     E(NOE )=22.526     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1729.314        E(kin)=826.443       temperature=1030.694   |
 | Etotal =902.871    grad(E)=97.939     E(BOND)=294.601    E(ANGL)=455.968    |
 | E(IMPR)=81.263     E(VDW )=13.396     E(CDIH)=31.079     E(NOE )=26.565     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1718.953        E(kin)=841.155       temperature=1049.042   |
 | Etotal =877.798    grad(E)=98.671     E(BOND)=332.974    E(ANGL)=381.180    |
 | E(IMPR)=97.272     E(VDW )=13.402     E(CDIH)=28.104     E(NOE )=24.865     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1724.688        E(kin)=802.666       temperature=1001.040   |
 | Etotal =922.022    grad(E)=102.300    E(BOND)=311.903    E(ANGL)=435.682    |
 | E(IMPR)=114.600    E(VDW )=13.589     E(CDIH)=28.667     E(NOE )=17.580     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1725.361        E(kin)=811.771       temperature=1012.396   |
 | Etotal =913.590    grad(E)=104.370    E(BOND)=294.954    E(ANGL)=448.247    |
 | E(IMPR)=111.516    E(VDW )=12.622     E(CDIH)=29.718     E(NOE )=16.533     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1726.882        E(kin)=783.771       temperature=977.476    |
 | Etotal =943.111    grad(E)=99.224     E(BOND)=332.958    E(ANGL)=414.561    |
 | E(IMPR)=132.443    E(VDW )=12.713     E(CDIH)=33.273     E(NOE )=17.165     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1741.899        E(kin)=813.127       temperature=1014.087   |
 | Etotal =928.772    grad(E)=100.253    E(BOND)=300.203    E(ANGL)=456.681    |
 | E(IMPR)=107.227    E(VDW )=13.245     E(CDIH)=31.103     E(NOE )=20.314     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3063.522        E(kin)=832.691       temperature=1038.486   |
 | Etotal =2230.831   grad(E)=119.686    E(BOND)=276.247    E(ANGL)=455.193    |
 | E(IMPR)=104.731    E(VDW )=7.948      E(CDIH)=1365.735   E(NOE )=20.978     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1502.496        E(kin)=732.339       temperature=913.333    |
 | Etotal =770.157    grad(E)=79.122     E(BOND)=180.230    E(ANGL)=369.182    |
 | E(IMPR)=62.595     E(VDW )=21.276     E(CDIH)=50.921     E(NOE )=85.953     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.961403     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1510.183        E(kin)=732.339       temperature=913.333    |
 | Etotal =777.844    grad(E)=79.124     E(BOND)=180.230    E(ANGL)=369.182    |
 | E(IMPR)=62.595     E(VDW )=28.963     E(CDIH)=50.921     E(NOE )=85.953     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1497.234        E(kin)=750.543       temperature=936.036    |
 | Etotal =746.690    grad(E)=74.763     E(BOND)=186.639    E(ANGL)=333.874    |
 | E(IMPR)=93.804     E(VDW )=23.838     E(CDIH)=48.598     E(NOE )=59.936     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04004     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1505.809        E(kin)=750.543       temperature=936.036    |
 | Etotal =755.266    grad(E)=74.763     E(BOND)=186.639    E(ANGL)=333.874    |
 | E(IMPR)=93.804     E(VDW )=32.414     E(CDIH)=48.598     E(NOE )=59.936     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1406.558        E(kin)=663.838       temperature=827.902    |
 | Etotal =742.720    grad(E)=78.741     E(BOND)=201.009    E(ANGL)=315.492    |
 | E(IMPR)=87.470     E(VDW )=16.914     E(CDIH)=53.372     E(NOE )=68.464     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.974003     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1412.040        E(kin)=663.838       temperature=827.902    |
 | Etotal =748.202    grad(E)=78.745     E(BOND)=201.009    E(ANGL)=315.492    |
 | E(IMPR)=87.470     E(VDW )=22.396     E(CDIH)=53.372     E(NOE )=68.464     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1382.040        E(kin)=671.206       temperature=837.092    |
 | Etotal =710.834    grad(E)=77.023     E(BOND)=177.963    E(ANGL)=310.341    |
 | E(IMPR)=86.072     E(VDW )=29.236     E(CDIH)=50.863     E(NOE )=56.360     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04636     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1391.783        E(kin)=671.206       temperature=837.092    |
 | Etotal =720.577    grad(E)=77.032     E(BOND)=177.963    E(ANGL)=310.341    |
 | E(IMPR)=86.072     E(VDW )=38.979     E(CDIH)=50.863     E(NOE )=56.360     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1329.744        E(kin)=602.446       temperature=751.337    |
 | Etotal =727.298    grad(E)=79.502     E(BOND)=213.061    E(ANGL)=309.957    |
 | E(IMPR)=87.519     E(VDW )=26.972     E(CDIH)=38.938     E(NOE )=50.851     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00178     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1338.330        E(kin)=602.446       temperature=751.337    |
 | Etotal =735.884    grad(E)=79.502     E(BOND)=213.061    E(ANGL)=309.957    |
 | E(IMPR)=87.519     E(VDW )=35.558     E(CDIH)=38.938     E(NOE )=50.851     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1260.737        E(kin)=550.929       temperature=687.089    |
 | Etotal =709.807    grad(E)=82.711     E(BOND)=190.352    E(ANGL)=306.660    |
 | E(IMPR)=86.804     E(VDW )=30.389     E(CDIH)=35.986     E(NOE )=59.617     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.981555     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1270.707        E(kin)=550.929       temperature=687.089    |
 | Etotal =719.778    grad(E)=82.716     E(BOND)=190.352    E(ANGL)=306.660    |
 | E(IMPR)=86.804     E(VDW )=40.359     E(CDIH)=35.986     E(NOE )=59.617     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1167.845        E(kin)=526.043       temperature=656.052    |
 | Etotal =641.802    grad(E)=75.790     E(BOND)=199.254    E(ANGL)=261.918    |
 | E(IMPR)=59.356     E(VDW )=37.111     E(CDIH)=41.677     E(NOE )=42.485     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00931     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1179.735        E(kin)=526.043       temperature=656.052    |
 | Etotal =653.692    grad(E)=75.802     E(BOND)=199.254    E(ANGL)=261.918    |
 | E(IMPR)=59.356     E(VDW )=49.000     E(CDIH)=41.677     E(NOE )=42.485     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1069.638        E(kin)=509.674       temperature=635.638    |
 | Etotal =559.964    grad(E)=70.908     E(BOND)=139.899    E(ANGL)=254.379    |
 | E(IMPR)=49.523     E(VDW )=40.916     E(CDIH)=25.296     E(NOE )=49.950     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05940     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1082.054        E(kin)=509.674       temperature=635.638    |
 | Etotal =572.379    grad(E)=70.908     E(BOND)=139.899    E(ANGL)=254.379    |
 | E(IMPR)=49.523     E(VDW )=53.332     E(CDIH)=25.296     E(NOE )=49.950     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1006.102        E(kin)=437.269       temperature=545.338    |
 | Etotal =568.833    grad(E)=70.699     E(BOND)=167.318    E(ANGL)=228.750    |
 | E(IMPR)=55.780     E(VDW )=33.114     E(CDIH)=30.278     E(NOE )=53.595     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991523     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1014.423        E(kin)=437.269       temperature=545.338    |
 | Etotal =577.154    grad(E)=70.719     E(BOND)=167.318    E(ANGL)=228.750    |
 | E(IMPR)=55.780     E(VDW )=41.435     E(CDIH)=30.278     E(NOE )=53.595     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=912.488         E(kin)=412.214       temperature=514.091    |
 | Etotal =500.274    grad(E)=66.086     E(BOND)=151.848    E(ANGL)=203.761    |
 | E(IMPR)=43.312     E(VDW )=26.324     E(CDIH)=19.996     E(NOE )=55.034     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02818     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=918.513         E(kin)=412.214       temperature=514.091    |
 | Etotal =506.299    grad(E)=66.108     E(BOND)=151.848    E(ANGL)=203.761    |
 | E(IMPR)=43.312     E(VDW )=32.349     E(CDIH)=19.996     E(NOE )=55.034     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=837.832         E(kin)=355.898       temperature=443.857    |
 | Etotal =481.933    grad(E)=66.591     E(BOND)=134.776    E(ANGL)=187.553    |
 | E(IMPR)=48.977     E(VDW )=37.233     E(CDIH)=14.091     E(NOE )=59.305     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986348     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=846.637         E(kin)=355.898       temperature=443.857    |
 | Etotal =490.739    grad(E)=66.616     E(BOND)=134.776    E(ANGL)=187.553    |
 | E(IMPR)=48.977     E(VDW )=46.038     E(CDIH)=14.091     E(NOE )=59.305     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=752.947         E(kin)=321.021       temperature=400.360    |
 | Etotal =431.925    grad(E)=60.002     E(BOND)=110.008    E(ANGL)=174.754    |
 | E(IMPR)=46.698     E(VDW )=21.755     E(CDIH)=17.462     E(NOE )=61.248     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00090     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=756.219         E(kin)=321.021       temperature=400.360    |
 | Etotal =435.197    grad(E)=60.012     E(BOND)=110.008    E(ANGL)=174.754    |
 | E(IMPR)=46.698     E(VDW )=25.027     E(CDIH)=17.462     E(NOE )=61.248     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=676.743         E(kin)=277.098       temperature=345.582    |
 | Etotal =399.645    grad(E)=59.465     E(BOND)=98.407     E(ANGL)=164.233    |
 | E(IMPR)=43.544     E(VDW )=25.044     E(CDIH)=19.111     E(NOE )=49.306     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987376     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=680.852         E(kin)=277.098       temperature=345.582    |
 | Etotal =403.754    grad(E)=59.498     E(BOND)=98.407     E(ANGL)=164.233    |
 | E(IMPR)=43.544     E(VDW )=29.153     E(CDIH)=19.111     E(NOE )=49.306     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=598.984         E(kin)=248.106       temperature=309.424    |
 | Etotal =350.879    grad(E)=53.213     E(BOND)=97.051     E(ANGL)=130.079    |
 | E(IMPR)=26.388     E(VDW )=25.195     E(CDIH)=15.816     E(NOE )=56.348     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03141     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=601.735         E(kin)=248.106       temperature=309.424    |
 | Etotal =353.630    grad(E)=53.256     E(BOND)=97.051     E(ANGL)=130.079    |
 | E(IMPR)=26.388     E(VDW )=27.946     E(CDIH)=15.816     E(NOE )=56.348     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=510.382         E(kin)=207.655       temperature=258.975    |
 | Etotal =302.728    grad(E)=47.544     E(BOND)=71.193     E(ANGL)=120.564    |
 | E(IMPR)=23.631     E(VDW )=8.142      E(CDIH)=10.593     E(NOE )=68.605     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03590     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=508.985         E(kin)=207.655       temperature=258.975    |
 | Etotal =301.331    grad(E)=47.529     E(BOND)=71.193     E(ANGL)=120.564    |
 | E(IMPR)=23.631     E(VDW )=6.745      E(CDIH)=10.593     E(NOE )=68.605     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=428.046         E(kin)=159.122       temperature=198.448    |
 | Etotal =268.924    grad(E)=43.694     E(BOND)=55.194     E(ANGL)=104.727    |
 | E(IMPR)=25.673     E(VDW )=12.429     E(CDIH)=10.305     E(NOE )=60.595     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992239     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=427.865         E(kin)=159.122       temperature=198.448    |
 | Etotal =268.743    grad(E)=43.691     E(BOND)=55.194     E(ANGL)=104.727    |
 | E(IMPR)=25.673     E(VDW )=12.248     E(CDIH)=10.305     E(NOE )=60.595     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=348.165         E(kin)=117.221       temperature=146.192    |
 | Etotal =230.944    grad(E)=40.448     E(BOND)=45.540     E(ANGL)=90.808     |
 | E(IMPR)=19.440     E(VDW )=8.342      E(CDIH)=7.956      E(NOE )=58.858     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.974612     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=346.944         E(kin)=117.221       temperature=146.192    |
 | Etotal =229.722    grad(E)=40.481     E(BOND)=45.540     E(ANGL)=90.808     |
 | E(IMPR)=19.440     E(VDW )=7.121      E(CDIH)=7.956      E(NOE )=58.858     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=258.692         E(kin)=79.632        temperature=99.312     |
 | Etotal =179.061    grad(E)=32.142     E(BOND)=33.098     E(ANGL)=59.280     |
 | E(IMPR)=12.484     E(VDW )=4.429      E(CDIH)=13.508     E(NOE )=56.263     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993121     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =134.120    grad(E)=3.568      E(BOND)=5.712      E(ANGL)=23.797     |
 | E(IMPR)=4.515      E(VDW )=30.983     E(CDIH)=11.602     E(NOE )=57.510     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.985    grad(E)=1.594      E(BOND)=5.744      E(ANGL)=24.075     |
 | E(IMPR)=3.491      E(VDW )=26.357     E(CDIH)=11.273     E(NOE )=57.045     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =125.371    grad(E)=1.770      E(BOND)=5.331      E(ANGL)=24.085     |
 | E(IMPR)=3.514      E(VDW )=24.294     E(CDIH)=11.898     E(NOE )=56.249     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.857    grad(E)=1.355      E(BOND)=4.822      E(ANGL)=23.883     |
 | E(IMPR)=3.559      E(VDW )=22.252     E(CDIH)=11.899     E(NOE )=56.441     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.567    grad(E)=1.470      E(BOND)=4.290      E(ANGL)=22.658     |
 | E(IMPR)=3.308      E(VDW )=21.702     E(CDIH)=11.759     E(NOE )=56.850     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.088    grad(E)=1.144      E(BOND)=4.278      E(ANGL)=22.040     |
 | E(IMPR)=3.294      E(VDW )=21.124     E(CDIH)=11.528     E(NOE )=56.825     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.082    grad(E)=1.048      E(BOND)=3.980      E(ANGL)=21.385     |
 | E(IMPR)=3.059      E(VDW )=20.692     E(CDIH)=10.936     E(NOE )=58.030     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.335    grad(E)=1.009      E(BOND)=4.120      E(ANGL)=21.049     |
 | E(IMPR)=3.011      E(VDW )=20.249     E(CDIH)=11.040     E(NOE )=57.866     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.869    grad(E)=0.721      E(BOND)=3.963      E(ANGL)=20.460     |
 | E(IMPR)=3.038      E(VDW )=20.000     E(CDIH)=11.483     E(NOE )=57.925     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.532    grad(E)=0.494      E(BOND)=4.039      E(ANGL)=20.497     |
 | E(IMPR)=2.967      E(VDW )=19.979     E(CDIH)=11.323     E(NOE )=57.728     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.259    grad(E)=0.600      E(BOND)=4.053      E(ANGL)=20.539     |
 | E(IMPR)=2.976      E(VDW )=19.870     E(CDIH)=11.311     E(NOE )=57.510     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.975    grad(E)=0.483      E(BOND)=4.030      E(ANGL)=20.707     |
 | E(IMPR)=2.997      E(VDW )=19.609     E(CDIH)=11.342     E(NOE )=57.290     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.746    grad(E)=0.541      E(BOND)=4.078      E(ANGL)=20.657     |
 | E(IMPR)=2.959      E(VDW )=19.600     E(CDIH)=11.331     E(NOE )=57.121     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.419    grad(E)=0.924      E(BOND)=3.959      E(ANGL)=20.273     |
 | E(IMPR)=3.014      E(VDW )=19.381     E(CDIH)=11.652     E(NOE )=57.140     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.118    grad(E)=0.653      E(BOND)=3.980      E(ANGL)=20.367     |
 | E(IMPR)=3.010      E(VDW )=19.166     E(CDIH)=11.816     E(NOE )=56.779     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.846    grad(E)=0.399      E(BOND)=3.976      E(ANGL)=20.703     |
 | E(IMPR)=3.019      E(VDW )=19.027     E(CDIH)=11.853     E(NOE )=56.267     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.630    grad(E)=0.465      E(BOND)=3.930      E(ANGL)=20.857     |
 | E(IMPR)=3.011      E(VDW )=18.748     E(CDIH)=11.854     E(NOE )=56.230     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.507    grad(E)=0.316      E(BOND)=3.997      E(ANGL)=20.665     |
 | E(IMPR)=3.046      E(VDW )=18.823     E(CDIH)=11.732     E(NOE )=56.244     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.459    grad(E)=0.223      E(BOND)=3.986      E(ANGL)=20.507     |
 | E(IMPR)=3.030      E(VDW )=18.943     E(CDIH)=11.707     E(NOE )=56.285     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.392    grad(E)=0.279      E(BOND)=3.870      E(ANGL)=20.476     |
 | E(IMPR)=2.986      E(VDW )=18.904     E(CDIH)=11.809     E(NOE )=56.347     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.307    grad(E)=0.320      E(BOND)=3.977      E(ANGL)=20.470     |
 | E(IMPR)=2.981      E(VDW )=18.755     E(CDIH)=11.811     E(NOE )=56.312     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.190    grad(E)=0.297      E(BOND)=3.997      E(ANGL)=20.574     |
 | E(IMPR)=2.979      E(VDW )=18.545     E(CDIH)=11.851     E(NOE )=56.244     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.038    grad(E)=0.420      E(BOND)=3.955      E(ANGL)=20.468     |
 | E(IMPR)=2.969      E(VDW )=18.618     E(CDIH)=11.963     E(NOE )=56.065     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.850    grad(E)=0.410      E(BOND)=4.105      E(ANGL)=20.356     |
 | E(IMPR)=2.924      E(VDW )=18.702     E(CDIH)=11.915     E(NOE )=55.848     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.615    grad(E)=0.581      E(BOND)=4.073      E(ANGL)=20.119     |
 | E(IMPR)=2.884      E(VDW )=18.732     E(CDIH)=12.150     E(NOE )=55.656     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.267    grad(E)=0.560      E(BOND)=4.089      E(ANGL)=20.507     |
 | E(IMPR)=2.931      E(VDW )=18.453     E(CDIH)=12.436     E(NOE )=54.851     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.077    grad(E)=0.428      E(BOND)=3.979      E(ANGL)=20.491     |
 | E(IMPR)=2.931      E(VDW )=18.546     E(CDIH)=12.498     E(NOE )=54.632     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.772    grad(E)=0.795      E(BOND)=3.929      E(ANGL)=20.426     |
 | E(IMPR)=3.098      E(VDW )=18.580     E(CDIH)=12.694     E(NOE )=54.045     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.435    grad(E)=0.616      E(BOND)=3.789      E(ANGL)=20.102     |
 | E(IMPR)=3.157      E(VDW )=18.442     E(CDIH)=12.913     E(NOE )=54.032     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.208    grad(E)=0.621      E(BOND)=3.815      E(ANGL)=20.438     |
 | E(IMPR)=3.054      E(VDW )=18.444     E(CDIH)=12.688     E(NOE )=53.770     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.061    grad(E)=0.490      E(BOND)=3.956      E(ANGL)=20.578     |
 | E(IMPR)=3.053      E(VDW )=18.364     E(CDIH)=12.529     E(NOE )=53.582     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.909    grad(E)=0.393      E(BOND)=3.859      E(ANGL)=20.915     |
 | E(IMPR)=3.088      E(VDW )=18.253     E(CDIH)=12.499     E(NOE )=53.295     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.718    grad(E)=0.423      E(BOND)=3.802      E(ANGL)=20.485     |
 | E(IMPR)=3.099      E(VDW )=18.241     E(CDIH)=12.415     E(NOE )=53.677     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.584    grad(E)=0.326      E(BOND)=3.766      E(ANGL)=20.342     |
 | E(IMPR)=3.139      E(VDW )=18.223     E(CDIH)=12.551     E(NOE )=53.563     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.490    grad(E)=0.373      E(BOND)=3.737      E(ANGL)=20.255     |
 | E(IMPR)=3.134      E(VDW )=18.081     E(CDIH)=12.632     E(NOE )=53.650     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.385    grad(E)=0.270      E(BOND)=3.877      E(ANGL)=20.378     |
 | E(IMPR)=3.084      E(VDW )=17.868     E(CDIH)=12.328     E(NOE )=53.849     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.278    grad(E)=0.343      E(BOND)=3.891      E(ANGL)=20.362     |
 | E(IMPR)=3.092      E(VDW )=17.850     E(CDIH)=12.383     E(NOE )=53.700     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.182    grad(E)=0.274      E(BOND)=3.804      E(ANGL)=20.309     |
 | E(IMPR)=3.083      E(VDW )=17.913     E(CDIH)=12.413     E(NOE )=53.661     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.057    grad(E)=0.500      E(BOND)=3.797      E(ANGL)=20.250     |
 | E(IMPR)=3.098      E(VDW )=17.954     E(CDIH)=12.344     E(NOE )=53.615     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.882    grad(E)=0.248      E(BOND)=3.732      E(ANGL)=20.226     |
 | E(IMPR)=3.094      E(VDW )=17.871     E(CDIH)=12.455     E(NOE )=53.505     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.030 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.030  E(NOE)=  38.976

 NOEPRI: RMS diff. =   0.080,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.080,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.798135E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.253  Energy=    0.014 C=    1.000 Equil=  -70.065 Delta=   -6.812
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.111  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.651
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.919
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.91857     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.370415E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.517
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.517431     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.377
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.376888     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_52.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_52.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    53.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  105554453.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.16563      0.22630     -0.18485
         ang. mom. [amu A/ps]  :  11242.84160   9236.53098  12275.15146
         kin. ener. [Kcal/mol] :      3.62655
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1570.509        E(kin)=790.980       temperature=986.467    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1989.834        E(kin)=826.881       temperature=1031.241   |
 | Etotal =1162.953   grad(E)=57.395     E(BOND)=218.641    E(ANGL)=400.964    |
 | E(IMPR)=105.946    E(VDW )=12.524     E(CDIH)=134.595    E(NOE )=290.283    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1879.067        E(kin)=834.492       temperature=1040.732   |
 | Etotal =1044.575   grad(E)=53.030     E(BOND)=181.583    E(ANGL)=339.215    |
 | E(IMPR)=134.243    E(VDW )=13.814     E(CDIH)=92.770     E(NOE )=282.949    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1808.015        E(kin)=850.317       temperature=1060.468   |
 | Etotal =957.698    grad(E)=51.851     E(BOND)=193.000    E(ANGL)=331.957    |
 | E(IMPR)=105.349    E(VDW )=16.964     E(CDIH)=89.694     E(NOE )=220.734    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1786.171        E(kin)=759.803       temperature=947.585    |
 | Etotal =1026.368   grad(E)=54.288     E(BOND)=201.704    E(ANGL)=429.482    |
 | E(IMPR)=106.403    E(VDW )=20.522     E(CDIH)=87.343     E(NOE )=180.915    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1766.591        E(kin)=831.761       temperature=1037.326   |
 | Etotal =934.830    grad(E)=49.273     E(BOND)=157.693    E(ANGL)=422.993    |
 | E(IMPR)=95.300     E(VDW )=22.838     E(CDIH)=85.025     E(NOE )=150.980    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1715.067        E(kin)=814.943       temperature=1016.351   |
 | Etotal =900.124    grad(E)=53.484     E(BOND)=197.029    E(ANGL)=343.854    |
 | E(IMPR)=95.729     E(VDW )=25.867     E(CDIH)=98.227     E(NOE )=139.418    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1753.878        E(kin)=807.665       temperature=1007.275   |
 | Etotal =946.212    grad(E)=54.490     E(BOND)=200.471    E(ANGL)=353.467    |
 | E(IMPR)=106.259    E(VDW )=24.732     E(CDIH)=146.544    E(NOE )=114.741    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1731.389        E(kin)=812.462       temperature=1013.258   |
 | Etotal =918.927    grad(E)=52.128     E(BOND)=195.748    E(ANGL)=357.856    |
 | E(IMPR)=95.952     E(VDW )=28.550     E(CDIH)=132.540    E(NOE )=108.281    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1770.144        E(kin)=796.383       temperature=993.205    |
 | Etotal =973.761    grad(E)=54.889     E(BOND)=171.211    E(ANGL)=393.575    |
 | E(IMPR)=116.148    E(VDW )=32.646     E(CDIH)=135.962    E(NOE )=124.220    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1747.049        E(kin)=807.976       temperature=1007.663   |
 | Etotal =939.073    grad(E)=54.256     E(BOND)=183.137    E(ANGL)=377.718    |
 | E(IMPR)=98.878     E(VDW )=30.802     E(CDIH)=93.785     E(NOE )=154.753    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1557.623        E(kin)=812.665       temperature=1013.511   |
 | Etotal =744.958    grad(E)=51.152     E(BOND)=171.727    E(ANGL)=336.194    |
 | E(IMPR)=67.032     E(VDW )=28.631     E(CDIH)=53.103     E(NOE )=88.272     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1593.290        E(kin)=792.213       temperature=988.004    |
 | Etotal =801.077    grad(E)=51.513     E(BOND)=198.969    E(ANGL)=360.918    |
 | E(IMPR)=74.226     E(VDW )=23.832     E(CDIH)=77.122     E(NOE )=66.010     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1640.181        E(kin)=806.669       temperature=1006.032   |
 | Etotal =833.512    grad(E)=53.823     E(BOND)=202.398    E(ANGL)=391.050    |
 | E(IMPR)=81.758     E(VDW )=23.227     E(CDIH)=60.678     E(NOE )=74.402     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1619.021        E(kin)=802.462       temperature=1000.786   |
 | Etotal =816.559    grad(E)=52.681     E(BOND)=195.062    E(ANGL)=352.327    |
 | E(IMPR)=110.748    E(VDW )=18.819     E(CDIH)=55.120     E(NOE )=84.484     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1609.365        E(kin)=810.818       temperature=1011.208   |
 | Etotal =798.547    grad(E)=53.465     E(BOND)=191.788    E(ANGL)=370.030    |
 | E(IMPR)=99.726     E(VDW )=15.630     E(CDIH)=46.171     E(NOE )=75.201     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1484.111        E(kin)=786.492       temperature=980.870    |
 | Etotal =697.618    grad(E)=52.106     E(BOND)=172.608    E(ANGL)=359.281    |
 | E(IMPR)=79.177     E(VDW )=19.809     E(CDIH)=39.633     E(NOE )=27.110     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1570.448        E(kin)=777.821       temperature=970.055    |
 | Etotal =792.627    grad(E)=55.907     E(BOND)=224.258    E(ANGL)=371.518    |
 | E(IMPR)=100.421    E(VDW )=24.359     E(CDIH)=51.362     E(NOE )=20.710     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1527.821        E(kin)=804.058       temperature=1002.777   |
 | Etotal =723.762    grad(E)=52.658     E(BOND)=165.311    E(ANGL)=391.616    |
 | E(IMPR)=79.896     E(VDW )=26.777     E(CDIH)=45.676     E(NOE )=14.486     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1537.014        E(kin)=811.566       temperature=1012.140   |
 | Etotal =725.448    grad(E)=51.646     E(BOND)=177.302    E(ANGL)=365.573    |
 | E(IMPR)=91.257     E(VDW )=28.973     E(CDIH)=38.162     E(NOE )=24.182     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1536.453        E(kin)=843.221       temperature=1051.619   |
 | Etotal =693.232    grad(E)=51.672     E(BOND)=168.856    E(ANGL)=347.988    |
 | E(IMPR)=81.336     E(VDW )=41.324     E(CDIH)=39.570     E(NOE )=14.159     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1609.514        E(kin)=806.358       temperature=1005.646   |
 | Etotal =803.156    grad(E)=50.314     E(BOND)=155.420    E(ANGL)=399.881    |
 | E(IMPR)=91.604     E(VDW )=51.234     E(CDIH)=59.850     E(NOE )=45.166     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1610.306        E(kin)=811.474       temperature=1012.026   |
 | Etotal =798.832    grad(E)=54.561     E(BOND)=179.618    E(ANGL)=420.096    |
 | E(IMPR)=69.272     E(VDW )=52.913     E(CDIH)=35.878     E(NOE )=41.053     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1687.974        E(kin)=798.710       temperature=996.107    |
 | Etotal =889.264    grad(E)=56.252     E(BOND)=195.926    E(ANGL)=423.736    |
 | E(IMPR)=108.719    E(VDW )=61.235     E(CDIH)=31.073     E(NOE )=68.574     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1650.584        E(kin)=823.341       temperature=1026.825   |
 | Etotal =827.244    grad(E)=56.291     E(BOND)=209.963    E(ANGL)=390.155    |
 | E(IMPR)=65.298     E(VDW )=59.149     E(CDIH)=27.549     E(NOE )=75.129     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1601.738        E(kin)=795.708       temperature=992.363    |
 | Etotal =806.030    grad(E)=56.115     E(BOND)=224.462    E(ANGL)=362.552    |
 | E(IMPR)=89.723     E(VDW )=54.455     E(CDIH)=37.186     E(NOE )=37.652     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1609.526        E(kin)=825.259       temperature=1029.217   |
 | Etotal =784.267    grad(E)=54.051     E(BOND)=183.653    E(ANGL)=394.428    |
 | E(IMPR)=100.706    E(VDW )=45.945     E(CDIH)=25.884     E(NOE )=33.651     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1637.444        E(kin)=851.771       temperature=1062.282   |
 | Etotal =785.673    grad(E)=55.705     E(BOND)=216.039    E(ANGL)=384.724    |
 | E(IMPR)=90.649     E(VDW )=37.079     E(CDIH)=37.417     E(NOE )=19.765     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1606.474        E(kin)=833.888       temperature=1039.980   |
 | Etotal =772.586    grad(E)=51.396     E(BOND)=190.380    E(ANGL)=385.746    |
 | E(IMPR)=99.409     E(VDW )=31.892     E(CDIH)=38.451     E(NOE )=26.708     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1531.731        E(kin)=792.058       temperature=987.811    |
 | Etotal =739.673    grad(E)=53.656     E(BOND)=165.427    E(ANGL)=419.081    |
 | E(IMPR)=83.377     E(VDW )=28.090     E(CDIH)=20.695     E(NOE )=23.003     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1572.609        E(kin)=824.097       temperature=1027.768   |
 | Etotal =748.512    grad(E)=54.030     E(BOND)=178.705    E(ANGL)=387.679    |
 | E(IMPR)=100.871    E(VDW )=27.022     E(CDIH)=25.641     E(NOE )=28.595     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1564.526        E(kin)=819.921       temperature=1022.560   |
 | Etotal =744.606    grad(E)=54.395     E(BOND)=216.663    E(ANGL)=368.368    |
 | E(IMPR)=82.923     E(VDW )=25.520     E(CDIH)=35.047     E(NOE )=16.085     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1526.591        E(kin)=805.742       temperature=1004.877   |
 | Etotal =720.849    grad(E)=54.749     E(BOND)=204.591    E(ANGL)=371.883    |
 | E(IMPR)=66.320     E(VDW )=21.349     E(CDIH)=43.016     E(NOE )=13.691     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1530.302        E(kin)=818.849       temperature=1021.223   |
 | Etotal =711.453    grad(E)=54.530     E(BOND)=205.309    E(ANGL)=352.139    |
 | E(IMPR)=68.776     E(VDW )=20.917     E(CDIH)=46.516     E(NOE )=17.797     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1569.575        E(kin)=778.169       temperature=970.490    |
 | Etotal =791.406    grad(E)=56.637     E(BOND)=223.763    E(ANGL)=393.294    |
 | E(IMPR)=88.355     E(VDW )=19.821     E(CDIH)=31.896     E(NOE )=34.276     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1575.872        E(kin)=813.382       temperature=1014.405   |
 | Etotal =762.490    grad(E)=55.531     E(BOND)=194.211    E(ANGL)=382.253    |
 | E(IMPR)=97.916     E(VDW )=18.524     E(CDIH)=40.514     E(NOE )=29.071     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1572.799        E(kin)=812.122       temperature=1012.834   |
 | Etotal =760.677    grad(E)=56.640     E(BOND)=214.590    E(ANGL)=365.322    |
 | E(IMPR)=90.871     E(VDW )=18.884     E(CDIH)=39.105     E(NOE )=31.906     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1592.283        E(kin)=804.069       temperature=1002.791   |
 | Etotal =788.213    grad(E)=56.799     E(BOND)=218.171    E(ANGL)=380.876    |
 | E(IMPR)=91.900     E(VDW )=22.085     E(CDIH)=48.449     E(NOE )=26.733     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1605.434        E(kin)=780.599       temperature=973.520    |
 | Etotal =824.835    grad(E)=60.312     E(BOND)=210.989    E(ANGL)=395.376    |
 | E(IMPR)=96.513     E(VDW )=24.863     E(CDIH)=49.974     E(NOE )=47.120     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1565.179        E(kin)=850.244       temperature=1060.378   |
 | Etotal =714.935    grad(E)=53.719     E(BOND)=172.368    E(ANGL)=362.535    |
 | E(IMPR)=85.621     E(VDW )=28.084     E(CDIH)=44.902     E(NOE )=21.425     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1571.738        E(kin)=825.836       temperature=1029.937   |
 | Etotal =745.902    grad(E)=55.423     E(BOND)=206.624    E(ANGL)=346.290    |
 | E(IMPR)=93.374     E(VDW )=31.844     E(CDIH)=46.689     E(NOE )=21.080     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1632.598        E(kin)=781.977       temperature=975.239    |
 | Etotal =850.621    grad(E)=56.787     E(BOND)=227.318    E(ANGL)=405.173    |
 | E(IMPR)=93.832     E(VDW )=34.467     E(CDIH)=51.811     E(NOE )=38.021     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1571.408        E(kin)=831.683       temperature=1037.228   |
 | Etotal =739.726    grad(E)=54.626     E(BOND)=199.755    E(ANGL)=352.042    |
 | E(IMPR)=94.072     E(VDW )=39.697     E(CDIH)=30.372     E(NOE )=23.787     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1578.978        E(kin)=806.899       temperature=1006.320   |
 | Etotal =772.079    grad(E)=55.816     E(BOND)=206.591    E(ANGL)=349.234    |
 | E(IMPR)=99.942     E(VDW )=38.610     E(CDIH)=53.050     E(NOE )=24.652     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1627.489        E(kin)=796.371       temperature=993.189    |
 | Etotal =831.119    grad(E)=59.542     E(BOND)=237.302    E(ANGL)=367.525    |
 | E(IMPR)=112.141    E(VDW )=36.720     E(CDIH)=58.616     E(NOE )=18.815     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1586.525        E(kin)=815.348       temperature=1016.856   |
 | Etotal =771.178    grad(E)=55.881     E(BOND)=221.522    E(ANGL)=366.485    |
 | E(IMPR)=84.939     E(VDW )=37.051     E(CDIH)=45.561     E(NOE )=15.621     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1578.635        E(kin)=756.675       temperature=943.683    |
 | Etotal =821.961    grad(E)=61.035     E(BOND)=250.255    E(ANGL)=395.868    |
 | E(IMPR)=101.131    E(VDW )=34.488     E(CDIH)=31.118     E(NOE )=9.100      |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1592.422        E(kin)=804.412       temperature=1003.218   |
 | Etotal =788.010    grad(E)=58.942     E(BOND)=221.034    E(ANGL)=366.830    |
 | E(IMPR)=97.863     E(VDW )=30.873     E(CDIH)=47.664     E(NOE )=23.746     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1582.795        E(kin)=793.933       temperature=990.149    |
 | Etotal =788.862    grad(E)=56.150     E(BOND)=221.330    E(ANGL)=386.417    |
 | E(IMPR)=95.271     E(VDW )=27.305     E(CDIH)=32.423     E(NOE )=26.116     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1568.920        E(kin)=790.753       temperature=986.183    |
 | Etotal =778.167    grad(E)=58.468     E(BOND)=230.265    E(ANGL)=365.455    |
 | E(IMPR)=101.143    E(VDW )=26.892     E(CDIH)=32.128     E(NOE )=22.284     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1566.990        E(kin)=785.966       temperature=980.214    |
 | Etotal =781.023    grad(E)=57.791     E(BOND)=219.808    E(ANGL)=394.254    |
 | E(IMPR)=84.926     E(VDW )=27.140     E(CDIH)=42.352     E(NOE )=12.543     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1550.913        E(kin)=772.757       temperature=963.740    |
 | Etotal =778.156    grad(E)=58.842     E(BOND)=250.211    E(ANGL)=372.186    |
 | E(IMPR)=67.953     E(VDW )=28.797     E(CDIH)=38.048     E(NOE )=20.961     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1555.240        E(kin)=778.667       temperature=971.110    |
 | Etotal =776.574    grad(E)=59.972     E(BOND)=224.981    E(ANGL)=375.335    |
 | E(IMPR)=78.220     E(VDW )=31.211     E(CDIH)=39.542     E(NOE )=27.283     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1628.874        E(kin)=776.681       temperature=968.633    |
 | Etotal =852.193    grad(E)=58.416     E(BOND)=217.688    E(ANGL)=448.838    |
 | E(IMPR)=88.729     E(VDW )=34.985     E(CDIH)=53.328     E(NOE )=8.624      |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1572.423        E(kin)=760.444       temperature=948.383    |
 | Etotal =811.980    grad(E)=58.347     E(BOND)=215.372    E(ANGL)=434.103    |
 | E(IMPR)=81.148     E(VDW )=34.416     E(CDIH)=32.937     E(NOE )=14.005     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1586.035        E(kin)=799.631       temperature=997.255    |
 | Etotal =786.404    grad(E)=58.877     E(BOND)=227.461    E(ANGL)=392.469    |
 | E(IMPR)=78.511     E(VDW )=30.765     E(CDIH)=28.802     E(NOE )=28.396     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1562.988        E(kin)=769.848       temperature=960.112    |
 | Etotal =793.141    grad(E)=60.880     E(BOND)=261.011    E(ANGL)=386.581    |
 | E(IMPR)=61.362     E(VDW )=27.726     E(CDIH)=32.878     E(NOE )=23.583     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1552.990        E(kin)=828.034       temperature=1032.679   |
 | Etotal =724.956    grad(E)=55.246     E(BOND)=192.414    E(ANGL)=360.417    |
 | E(IMPR)=82.978     E(VDW )=25.772     E(CDIH)=40.183     E(NOE )=23.191     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1583.439        E(kin)=800.706       temperature=998.597    |
 | Etotal =782.732    grad(E)=58.175     E(BOND)=228.191    E(ANGL)=370.327    |
 | E(IMPR)=90.573     E(VDW )=26.386     E(CDIH)=36.595     E(NOE )=30.661     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1566.487        E(kin)=802.954       temperature=1001.400   |
 | Etotal =763.533    grad(E)=56.870     E(BOND)=204.280    E(ANGL)=387.136    |
 | E(IMPR)=99.913     E(VDW )=23.719     E(CDIH)=23.105     E(NOE )=25.380     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1599.097        E(kin)=794.679       temperature=991.080    |
 | Etotal =804.418    grad(E)=58.674     E(BOND)=229.105    E(ANGL)=386.152    |
 | E(IMPR)=113.205    E(VDW )=22.889     E(CDIH)=41.559     E(NOE )=11.508     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1581.007        E(kin)=811.065       temperature=1011.515   |
 | Etotal =769.943    grad(E)=59.044     E(BOND)=227.958    E(ANGL)=373.738    |
 | E(IMPR)=89.236     E(VDW )=21.166     E(CDIH)=44.680     E(NOE )=13.164     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1564.806        E(kin)=815.489       temperature=1017.033   |
 | Etotal =749.317    grad(E)=57.922     E(BOND)=203.044    E(ANGL)=378.819    |
 | E(IMPR)=84.238     E(VDW )=21.735     E(CDIH)=34.956     E(NOE )=26.525     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1593.857        E(kin)=783.384       temperature=976.993    |
 | Etotal =810.473    grad(E)=62.629     E(BOND)=248.873    E(ANGL)=377.142    |
 | E(IMPR)=98.878     E(VDW )=22.742     E(CDIH)=31.078     E(NOE )=31.759     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1576.438        E(kin)=779.821       temperature=972.550    |
 | Etotal =796.616    grad(E)=59.013     E(BOND)=251.412    E(ANGL)=373.156    |
 | E(IMPR)=111.690    E(VDW )=23.465     E(CDIH)=26.153     E(NOE )=10.740     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1561.433        E(kin)=802.568       temperature=1000.918   |
 | Etotal =758.865    grad(E)=56.915     E(BOND)=225.508    E(ANGL)=372.957    |
 | E(IMPR)=99.319     E(VDW )=23.155     E(CDIH)=26.992     E(NOE )=10.935     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1608.544        E(kin)=814.384       temperature=1015.654   |
 | Etotal =794.160    grad(E)=59.100     E(BOND)=242.325    E(ANGL)=387.408    |
 | E(IMPR)=88.357     E(VDW )=24.425     E(CDIH)=31.326     E(NOE )=20.321     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1612.751        E(kin)=761.788       temperature=950.060    |
 | Etotal =850.963    grad(E)=62.251     E(BOND)=254.478    E(ANGL)=393.506    |
 | E(IMPR)=130.216    E(VDW )=25.568     E(CDIH)=18.889     E(NOE )=28.307     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1597.288        E(kin)=834.420       temperature=1040.643   |
 | Etotal =762.868    grad(E)=58.761     E(BOND)=245.674    E(ANGL)=379.710    |
 | E(IMPR)=72.115     E(VDW )=24.649     E(CDIH)=22.216     E(NOE )=18.505     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1606.246        E(kin)=812.363       temperature=1013.134   |
 | Etotal =793.883    grad(E)=60.551     E(BOND)=242.163    E(ANGL)=382.744    |
 | E(IMPR)=84.139     E(VDW )=24.968     E(CDIH)=31.656     E(NOE )=28.213     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1579.451        E(kin)=766.100       temperature=955.437    |
 | Etotal =813.351    grad(E)=62.643     E(BOND)=275.857    E(ANGL)=398.643    |
 | E(IMPR)=70.739     E(VDW )=25.971     E(CDIH)=25.280     E(NOE )=16.861     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1584.595        E(kin)=816.614       temperature=1018.436   |
 | Etotal =767.980    grad(E)=59.343     E(BOND)=225.939    E(ANGL)=380.442    |
 | E(IMPR)=87.944     E(VDW )=27.067     E(CDIH)=28.497     E(NOE )=18.091     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1633.171        E(kin)=758.614       temperature=946.102    |
 | Etotal =874.557    grad(E)=64.956     E(BOND)=278.867    E(ANGL)=422.183    |
 | E(IMPR)=88.744     E(VDW )=29.028     E(CDIH)=34.374     E(NOE )=21.361     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1651.070        E(kin)=776.225       temperature=968.065    |
 | Etotal =874.845    grad(E)=62.819     E(BOND)=262.755    E(ANGL)=440.496    |
 | E(IMPR)=84.344     E(VDW )=28.647     E(CDIH)=34.665     E(NOE )=23.939     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1629.734        E(kin)=803.053       temperature=1001.523   |
 | Etotal =826.681    grad(E)=62.440     E(BOND)=289.954    E(ANGL)=371.809    |
 | E(IMPR)=72.513     E(VDW )=25.804     E(CDIH)=48.323     E(NOE )=18.277     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1642.769        E(kin)=830.493       temperature=1035.745   |
 | Etotal =812.276    grad(E)=62.727     E(BOND)=263.545    E(ANGL)=383.096    |
 | E(IMPR)=76.512     E(VDW )=24.778     E(CDIH)=43.332     E(NOE )=21.013     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1613.270        E(kin)=821.251       temperature=1024.218   |
 | Etotal =792.019    grad(E)=61.263     E(BOND)=244.339    E(ANGL)=404.910    |
 | E(IMPR)=71.858     E(VDW )=22.412     E(CDIH)=36.954     E(NOE )=11.547     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1608.011        E(kin)=825.647       temperature=1029.702   |
 | Etotal =782.363    grad(E)=64.470     E(BOND)=264.938    E(ANGL)=386.137    |
 | E(IMPR)=62.804     E(VDW )=21.032     E(CDIH)=37.526     E(NOE )=9.927      |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1616.851        E(kin)=776.875       temperature=968.876    |
 | Etotal =839.976    grad(E)=64.108     E(BOND)=272.971    E(ANGL)=409.033    |
 | E(IMPR)=81.785     E(VDW )=20.614     E(CDIH)=41.888     E(NOE )=13.684     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1590.630        E(kin)=829.193       temperature=1034.123   |
 | Etotal =761.437    grad(E)=61.791     E(BOND)=221.403    E(ANGL)=394.843    |
 | E(IMPR)=76.284     E(VDW )=19.526     E(CDIH)=33.705     E(NOE )=15.676     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1597.486        E(kin)=821.570       temperature=1024.617   |
 | Etotal =775.916    grad(E)=60.879     E(BOND)=231.449    E(ANGL)=378.924    |
 | E(IMPR)=87.653     E(VDW )=20.151     E(CDIH)=38.520     E(NOE )=19.219     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1601.376        E(kin)=794.555       temperature=990.926    |
 | Etotal =806.820    grad(E)=64.892     E(BOND)=274.053    E(ANGL)=394.787    |
 | E(IMPR)=59.019     E(VDW )=22.455     E(CDIH)=41.177     E(NOE )=15.329     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1622.517        E(kin)=782.091       temperature=975.381    |
 | Etotal =840.426    grad(E)=64.716     E(BOND)=248.818    E(ANGL)=410.022    |
 | E(IMPR)=97.520     E(VDW )=25.628     E(CDIH)=41.768     E(NOE )=16.670     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1635.443        E(kin)=782.762       temperature=976.217    |
 | Etotal =852.681    grad(E)=67.131     E(BOND)=296.510    E(ANGL)=397.678    |
 | E(IMPR)=85.180     E(VDW )=26.391     E(CDIH)=36.244     E(NOE )=10.679     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1644.790        E(kin)=759.413       temperature=947.098    |
 | Etotal =885.377    grad(E)=65.087     E(BOND)=266.934    E(ANGL)=423.104    |
 | E(IMPR)=106.643    E(VDW )=29.777     E(CDIH)=39.378     E(NOE )=19.540     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1662.123        E(kin)=801.028       temperature=998.998    |
 | Etotal =861.094    grad(E)=63.751     E(BOND)=242.928    E(ANGL)=396.736    |
 | E(IMPR)=128.925    E(VDW )=34.267     E(CDIH)=33.683     E(NOE )=24.555     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1646.436        E(kin)=810.993       temperature=1011.426   |
 | Etotal =835.442    grad(E)=65.429     E(BOND)=293.866    E(ANGL)=373.280    |
 | E(IMPR)=83.812     E(VDW )=37.061     E(CDIH)=33.924     E(NOE )=13.500     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1632.089        E(kin)=809.769       temperature=1009.899   |
 | Etotal =822.320    grad(E)=65.005     E(BOND)=253.488    E(ANGL)=378.949    |
 | E(IMPR)=99.966     E(VDW )=38.930     E(CDIH)=36.717     E(NOE )=14.270     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1634.289        E(kin)=781.315       temperature=974.413    |
 | Etotal =852.974    grad(E)=66.487     E(BOND)=290.969    E(ANGL)=377.590    |
 | E(IMPR)=94.621     E(VDW )=34.435     E(CDIH)=37.738     E(NOE )=17.620     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1613.588        E(kin)=776.152       temperature=967.974    |
 | Etotal =837.436    grad(E)=66.348     E(BOND)=257.076    E(ANGL)=405.425    |
 | E(IMPR)=96.080     E(VDW )=30.548     E(CDIH)=35.038     E(NOE )=13.269     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1607.104        E(kin)=842.026       temperature=1050.128   |
 | Etotal =765.078    grad(E)=63.431     E(BOND)=256.960    E(ANGL)=358.189    |
 | E(IMPR)=74.288     E(VDW )=25.833     E(CDIH)=35.824     E(NOE )=13.984     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1609.942        E(kin)=808.307       temperature=1008.076   |
 | Etotal =801.635    grad(E)=63.703     E(BOND)=237.058    E(ANGL)=392.579    |
 | E(IMPR)=88.568     E(VDW )=26.055     E(CDIH)=37.633     E(NOE )=19.742     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1645.927        E(kin)=774.991       temperature=966.526    |
 | Etotal =870.936    grad(E)=67.390     E(BOND)=276.633    E(ANGL)=417.959    |
 | E(IMPR)=80.919     E(VDW )=24.597     E(CDIH)=45.905     E(NOE )=24.922     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1634.715        E(kin)=848.647       temperature=1058.385   |
 | Etotal =786.068    grad(E)=62.518     E(BOND)=242.233    E(ANGL)=386.510    |
 | E(IMPR)=66.153     E(VDW )=24.252     E(CDIH)=50.062     E(NOE )=16.858     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1636.808        E(kin)=803.451       temperature=1002.020   |
 | Etotal =833.357    grad(E)=65.944     E(BOND)=269.881    E(ANGL)=396.892    |
 | E(IMPR)=89.757     E(VDW )=24.952     E(CDIH)=38.598     E(NOE )=13.277     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1632.440        E(kin)=816.103       temperature=1017.798   |
 | Etotal =816.337    grad(E)=64.710     E(BOND)=255.279    E(ANGL)=377.836    |
 | E(IMPR)=100.733    E(VDW )=24.115     E(CDIH)=50.073     E(NOE )=8.302      |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1637.504        E(kin)=814.840       temperature=1016.223   |
 | Etotal =822.664    grad(E)=63.814     E(BOND)=247.708    E(ANGL)=377.666    |
 | E(IMPR)=97.624     E(VDW )=25.904     E(CDIH)=45.448     E(NOE )=28.314     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1630.558        E(kin)=797.432       temperature=994.514    |
 | Etotal =833.125    grad(E)=67.089     E(BOND)=277.300    E(ANGL)=382.389    |
 | E(IMPR)=77.277     E(VDW )=26.218     E(CDIH)=44.552     E(NOE )=25.390     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1632.596        E(kin)=816.860       temperature=1018.743   |
 | Etotal =815.736    grad(E)=63.122     E(BOND)=269.630    E(ANGL)=379.384    |
 | E(IMPR)=83.398     E(VDW )=26.039     E(CDIH)=45.853     E(NOE )=11.433     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1635.553        E(kin)=798.673       temperature=996.061    |
 | Etotal =836.879    grad(E)=65.016     E(BOND)=249.964    E(ANGL)=393.148    |
 | E(IMPR)=102.102    E(VDW )=23.176     E(CDIH)=51.693     E(NOE )=16.796     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1628.493        E(kin)=791.864       temperature=987.568    |
 | Etotal =836.630    grad(E)=65.464     E(BOND)=256.976    E(ANGL)=410.268    |
 | E(IMPR)=89.683     E(VDW )=24.669     E(CDIH)=41.125     E(NOE )=13.909     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1588.408        E(kin)=770.374       temperature=960.768    |
 | Etotal =818.034    grad(E)=67.229     E(BOND)=295.783    E(ANGL)=365.475    |
 | E(IMPR)=74.188     E(VDW )=24.477     E(CDIH)=47.268     E(NOE )=10.842     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1598.569        E(kin)=816.425       temperature=1018.200   |
 | Etotal =782.145    grad(E)=64.128     E(BOND)=303.878    E(ANGL)=329.445    |
 | E(IMPR)=70.143     E(VDW )=24.926     E(CDIH)=37.408     E(NOE )=16.345     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1584.068        E(kin)=784.853       temperature=978.825    |
 | Etotal =799.215    grad(E)=65.030     E(BOND)=250.850    E(ANGL)=393.658    |
 | E(IMPR)=80.300     E(VDW )=25.552     E(CDIH)=34.593     E(NOE )=14.263     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1616.777        E(kin)=815.510       temperature=1017.060   |
 | Etotal =801.266    grad(E)=64.581     E(BOND)=266.598    E(ANGL)=370.459    |
 | E(IMPR)=84.705     E(VDW )=27.880     E(CDIH)=37.985     E(NOE )=13.641     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1599.554        E(kin)=836.603       temperature=1043.365   |
 | Etotal =762.950    grad(E)=61.870     E(BOND)=221.621    E(ANGL)=401.119    |
 | E(IMPR)=61.016     E(VDW )=31.228     E(CDIH)=33.587     E(NOE )=14.380     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1590.584        E(kin)=795.202       temperature=991.732    |
 | Etotal =795.382    grad(E)=63.056     E(BOND)=271.292    E(ANGL)=361.896    |
 | E(IMPR)=87.742     E(VDW )=31.181     E(CDIH)=32.748     E(NOE )=10.523     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1641.890        E(kin)=779.221       temperature=971.802    |
 | Etotal =862.668    grad(E)=66.800     E(BOND)=244.627    E(ANGL)=438.286    |
 | E(IMPR)=94.592     E(VDW )=31.119     E(CDIH)=35.170     E(NOE )=18.873     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1617.695        E(kin)=835.818       temperature=1042.386   |
 | Etotal =781.877    grad(E)=62.326     E(BOND)=238.695    E(ANGL)=395.477    |
 | E(IMPR)=76.566     E(VDW )=30.709     E(CDIH)=23.947     E(NOE )=16.483     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1620.462        E(kin)=773.505       temperature=964.672    |
 | Etotal =846.957    grad(E)=64.837     E(BOND)=253.344    E(ANGL)=408.421    |
 | E(IMPR)=104.659    E(VDW )=32.813     E(CDIH)=26.408     E(NOE )=21.312     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1626.440        E(kin)=778.314       temperature=970.670    |
 | Etotal =848.126    grad(E)=65.221     E(BOND)=305.521    E(ANGL)=366.973    |
 | E(IMPR)=84.741     E(VDW )=29.858     E(CDIH)=39.174     E(NOE )=21.859     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1636.897        E(kin)=786.047       temperature=980.314    |
 | Etotal =850.850    grad(E)=66.645     E(BOND)=271.469    E(ANGL)=395.046    |
 | E(IMPR)=82.496     E(VDW )=29.442     E(CDIH)=46.155     E(NOE )=26.243     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1641.693        E(kin)=823.789       temperature=1027.384   |
 | Etotal =817.904    grad(E)=61.366     E(BOND)=242.592    E(ANGL)=382.906    |
 | E(IMPR)=96.088     E(VDW )=27.214     E(CDIH)=46.619     E(NOE )=22.485     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1633.889        E(kin)=770.486       temperature=960.908    |
 | Etotal =863.403    grad(E)=66.543     E(BOND)=260.877    E(ANGL)=425.876    |
 | E(IMPR)=94.668     E(VDW )=23.359     E(CDIH)=36.077     E(NOE )=22.546     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1634.700        E(kin)=751.338       temperature=937.028    |
 | Etotal =883.362    grad(E)=67.666     E(BOND)=272.487    E(ANGL)=427.189    |
 | E(IMPR)=108.089    E(VDW )=20.820     E(CDIH)=31.815     E(NOE )=22.962     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1612.789        E(kin)=815.372       temperature=1016.886   |
 | Etotal =797.417    grad(E)=67.138     E(BOND)=268.061    E(ANGL)=378.226    |
 | E(IMPR)=78.318     E(VDW )=18.910     E(CDIH)=34.541     E(NOE )=19.362     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1621.965        E(kin)=835.125       temperature=1041.522   |
 | Etotal =786.840    grad(E)=63.737     E(BOND)=226.653    E(ANGL)=409.005    |
 | E(IMPR)=83.545     E(VDW )=17.616     E(CDIH)=36.338     E(NOE )=13.684     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1608.377        E(kin)=811.318       temperature=1011.831   |
 | Etotal =797.059    grad(E)=65.375     E(BOND)=281.047    E(ANGL)=366.367    |
 | E(IMPR)=77.704     E(VDW )=18.993     E(CDIH)=32.749     E(NOE )=20.199     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1581.087        E(kin)=758.490       temperature=945.946    |
 | Etotal =822.597    grad(E)=68.075     E(BOND)=285.405    E(ANGL)=392.576    |
 | E(IMPR)=79.097     E(VDW )=18.940     E(CDIH)=27.357     E(NOE )=19.221     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1585.346        E(kin)=784.412       temperature=978.276    |
 | Etotal =800.934    grad(E)=64.686     E(BOND)=241.016    E(ANGL)=418.322    |
 | E(IMPR)=83.632     E(VDW )=22.200     E(CDIH)=30.247     E(NOE )=5.518      |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1617.821        E(kin)=788.198       temperature=982.996    |
 | Etotal =829.623    grad(E)=66.518     E(BOND)=282.064    E(ANGL)=397.306    |
 | E(IMPR)=68.934     E(VDW )=23.937     E(CDIH)=34.941     E(NOE )=22.442     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1632.120        E(kin)=778.697       temperature=971.148    |
 | Etotal =853.424    grad(E)=67.911     E(BOND)=279.598    E(ANGL)=412.726    |
 | E(IMPR)=88.462     E(VDW )=21.306     E(CDIH)=33.844     E(NOE )=17.488     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1602.135        E(kin)=841.469       temperature=1049.433   |
 | Etotal =760.667    grad(E)=62.033     E(BOND)=222.612    E(ANGL)=402.762    |
 | E(IMPR)=70.398     E(VDW )=23.476     E(CDIH)=28.305     E(NOE )=13.113     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1607.410        E(kin)=818.408       temperature=1020.673   |
 | Etotal =789.003    grad(E)=64.092     E(BOND)=257.329    E(ANGL)=384.627    |
 | E(IMPR)=89.256     E(VDW )=21.159     E(CDIH)=18.313     E(NOE )=18.319     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1588.622        E(kin)=794.263       temperature=990.560    |
 | Etotal =794.359    grad(E)=62.978     E(BOND)=264.134    E(ANGL)=347.052    |
 | E(IMPR)=114.642    E(VDW )=18.080     E(CDIH)=19.628     E(NOE )=30.823     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1616.232        E(kin)=786.730       temperature=981.166    |
 | Etotal =829.502    grad(E)=66.222     E(BOND)=262.953    E(ANGL)=406.968    |
 | E(IMPR)=83.134     E(VDW )=20.113     E(CDIH)=26.886     E(NOE )=29.448     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1627.079        E(kin)=820.604       temperature=1023.412   |
 | Etotal =806.475    grad(E)=63.379     E(BOND)=262.248    E(ANGL)=363.184    |
 | E(IMPR)=110.120    E(VDW )=20.008     E(CDIH)=31.069     E(NOE )=19.846     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1601.109        E(kin)=814.625       temperature=1015.956   |
 | Etotal =786.484    grad(E)=61.725     E(BOND)=230.820    E(ANGL)=396.495    |
 | E(IMPR)=89.591     E(VDW )=20.930     E(CDIH)=33.789     E(NOE )=14.859     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1611.487        E(kin)=817.103       temperature=1019.045   |
 | Etotal =794.384    grad(E)=66.669     E(BOND)=269.906    E(ANGL)=375.463    |
 | E(IMPR)=81.675     E(VDW )=20.395     E(CDIH)=25.504     E(NOE )=21.441     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1567.728        E(kin)=839.380       temperature=1046.828   |
 | Etotal =728.349    grad(E)=62.905     E(BOND)=249.919    E(ANGL)=336.820    |
 | E(IMPR)=78.738     E(VDW )=17.970     E(CDIH)=25.686     E(NOE )=19.217     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1608.794        E(kin)=785.470       temperature=979.595    |
 | Etotal =823.323    grad(E)=66.803     E(BOND)=294.432    E(ANGL)=403.743    |
 | E(IMPR)=65.248     E(VDW )=20.737     E(CDIH)=27.750     E(NOE )=11.413     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1597.823        E(kin)=810.738       temperature=1011.108   |
 | Etotal =787.085    grad(E)=65.404     E(BOND)=266.732    E(ANGL)=375.148    |
 | E(IMPR)=81.712     E(VDW )=20.362     E(CDIH)=23.609     E(NOE )=19.522     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1599.828        E(kin)=805.592       temperature=1004.689   |
 | Etotal =794.237    grad(E)=64.814     E(BOND)=266.405    E(ANGL)=374.922    |
 | E(IMPR)=98.196     E(VDW )=19.127     E(CDIH)=14.810     E(NOE )=20.777     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1571.501        E(kin)=783.068       temperature=976.599    |
 | Etotal =788.434    grad(E)=64.216     E(BOND)=263.305    E(ANGL)=401.196    |
 | E(IMPR)=77.573     E(VDW )=20.798     E(CDIH)=15.619     E(NOE )=9.943      |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1585.915        E(kin)=778.421       temperature=970.804    |
 | Etotal =807.494    grad(E)=66.889     E(BOND)=281.659    E(ANGL)=396.562    |
 | E(IMPR)=64.748     E(VDW )=18.783     E(CDIH)=19.667     E(NOE )=26.074     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1593.739        E(kin)=798.003       temperature=995.225    |
 | Etotal =795.737    grad(E)=65.999     E(BOND)=269.883    E(ANGL)=397.136    |
 | E(IMPR)=71.764     E(VDW )=18.774     E(CDIH)=24.087     E(NOE )=14.092     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1604.046        E(kin)=808.689       temperature=1008.553   |
 | Etotal =795.357    grad(E)=64.556     E(BOND)=246.357    E(ANGL)=429.609    |
 | E(IMPR)=69.642     E(VDW )=17.913     E(CDIH)=21.020     E(NOE )=10.816     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1613.030        E(kin)=821.449       temperature=1024.465   |
 | Etotal =791.581    grad(E)=62.995     E(BOND)=259.229    E(ANGL)=400.924    |
 | E(IMPR)=65.659     E(VDW )=16.159     E(CDIH)=29.268     E(NOE )=20.342     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1619.837        E(kin)=782.570       temperature=975.979    |
 | Etotal =837.267    grad(E)=67.006     E(BOND)=259.481    E(ANGL)=435.307    |
 | E(IMPR)=76.737     E(VDW )=17.602     E(CDIH)=28.524     E(NOE )=19.615     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1613.861        E(kin)=817.151       temperature=1019.106   |
 | Etotal =796.709    grad(E)=64.203     E(BOND)=241.365    E(ANGL)=386.322    |
 | E(IMPR)=88.659     E(VDW )=16.460     E(CDIH)=37.079     E(NOE )=26.823     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1590.553        E(kin)=792.576       temperature=988.457    |
 | Etotal =797.977    grad(E)=63.177     E(BOND)=280.014    E(ANGL)=391.441    |
 | E(IMPR)=59.889     E(VDW )=17.741     E(CDIH)=32.955     E(NOE )=15.938     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1579.247        E(kin)=770.369       temperature=960.762    |
 | Etotal =808.878    grad(E)=64.999     E(BOND)=286.552    E(ANGL)=371.845    |
 | E(IMPR)=78.510     E(VDW )=17.241     E(CDIH)=32.902     E(NOE )=21.828     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1581.735        E(kin)=798.437       temperature=995.766    |
 | Etotal =783.298    grad(E)=62.672     E(BOND)=254.292    E(ANGL)=381.681    |
 | E(IMPR)=75.462     E(VDW )=18.055     E(CDIH)=25.883     E(NOE )=27.925     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1573.879        E(kin)=752.977       temperature=939.071    |
 | Etotal =820.902    grad(E)=63.867     E(BOND)=283.432    E(ANGL)=400.485    |
 | E(IMPR)=74.306     E(VDW )=19.579     E(CDIH)=22.233     E(NOE )=20.867     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1606.597        E(kin)=808.597       temperature=1008.437   |
 | Etotal =798.000    grad(E)=62.808     E(BOND)=254.672    E(ANGL)=362.498    |
 | E(IMPR)=111.680    E(VDW )=19.625     E(CDIH)=25.934     E(NOE )=23.591     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1625.164        E(kin)=785.669       temperature=979.843    |
 | Etotal =839.496    grad(E)=62.891     E(BOND)=266.150    E(ANGL)=427.131    |
 | E(IMPR)=85.034     E(VDW )=19.455     E(CDIH)=25.787     E(NOE )=15.939     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1621.475        E(kin)=817.878       temperature=1020.012   |
 | Etotal =803.597    grad(E)=62.382     E(BOND)=217.777    E(ANGL)=402.892    |
 | E(IMPR)=91.773     E(VDW )=18.928     E(CDIH)=32.178     E(NOE )=40.049     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1622.155        E(kin)=756.555       temperature=943.534    |
 | Etotal =865.599    grad(E)=67.131     E(BOND)=294.734    E(ANGL)=424.484    |
 | E(IMPR)=80.452     E(VDW )=17.236     E(CDIH)=29.290     E(NOE )=19.403     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1638.232        E(kin)=772.264       temperature=963.125    |
 | Etotal =865.967    grad(E)=65.573     E(BOND)=288.791    E(ANGL)=424.577    |
 | E(IMPR)=89.177     E(VDW )=17.143     E(CDIH)=21.343     E(NOE )=24.937     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1600.826        E(kin)=866.975       temperature=1081.244   |
 | Etotal =733.850    grad(E)=59.133     E(BOND)=204.254    E(ANGL)=395.853    |
 | E(IMPR)=74.928     E(VDW )=16.330     E(CDIH)=15.890     E(NOE )=26.595     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1572.168        E(kin)=804.253       temperature=1003.019   |
 | Etotal =767.915    grad(E)=62.536     E(BOND)=257.486    E(ANGL)=400.033    |
 | E(IMPR)=55.631     E(VDW )=18.640     E(CDIH)=16.810     E(NOE )=19.315     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1596.705        E(kin)=804.503       temperature=1003.332   |
 | Etotal =792.202    grad(E)=63.642     E(BOND)=269.854    E(ANGL)=391.799    |
 | E(IMPR)=78.258     E(VDW )=20.217     E(CDIH)=14.164     E(NOE )=17.910     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1610.061        E(kin)=819.542       temperature=1022.088   |
 | Etotal =790.519    grad(E)=61.043     E(BOND)=245.920    E(ANGL)=404.286    |
 | E(IMPR)=71.483     E(VDW )=20.112     E(CDIH)=15.849     E(NOE )=32.868     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1599.673        E(kin)=783.073       temperature=976.605    |
 | Etotal =816.599    grad(E)=65.363     E(BOND)=266.179    E(ANGL)=400.187    |
 | E(IMPR)=85.018     E(VDW )=20.121     E(CDIH)=22.422     E(NOE )=22.672     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1576.139        E(kin)=768.716       temperature=958.700    |
 | Etotal =807.423    grad(E)=63.620     E(BOND)=255.606    E(ANGL)=428.206    |
 | E(IMPR)=68.684     E(VDW )=19.917     E(CDIH)=22.242     E(NOE )=12.767     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1570.463        E(kin)=818.817       temperature=1021.183   |
 | Etotal =751.646    grad(E)=62.937     E(BOND)=261.909    E(ANGL)=348.760    |
 | E(IMPR)=83.737     E(VDW )=17.564     E(CDIH)=16.089     E(NOE )=23.587     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1575.886        E(kin)=837.281       temperature=1044.211   |
 | Etotal =738.605    grad(E)=61.461     E(BOND)=223.839    E(ANGL)=376.413    |
 | E(IMPR)=84.440     E(VDW )=15.566     E(CDIH)=23.972     E(NOE )=14.375     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1634.388        E(kin)=788.387       temperature=983.233    |
 | Etotal =846.001    grad(E)=63.560     E(BOND)=275.958    E(ANGL)=411.262    |
 | E(IMPR)=87.344     E(VDW )=14.941     E(CDIH)=32.752     E(NOE )=23.744     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1600.107        E(kin)=821.743       temperature=1024.832   |
 | Etotal =778.365    grad(E)=62.248     E(BOND)=250.505    E(ANGL)=377.853    |
 | E(IMPR)=83.686     E(VDW )=16.145     E(CDIH)=32.683     E(NOE )=17.491     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1606.891        E(kin)=775.535       temperature=967.204    |
 | Etotal =831.356    grad(E)=65.234     E(BOND)=258.350    E(ANGL)=411.875    |
 | E(IMPR)=91.220     E(VDW )=15.823     E(CDIH)=30.163     E(NOE )=23.926     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1606.028        E(kin)=776.797       temperature=968.778    |
 | Etotal =829.231    grad(E)=65.414     E(BOND)=262.120    E(ANGL)=415.086    |
 | E(IMPR)=96.573     E(VDW )=15.793     E(CDIH)=24.161     E(NOE )=15.499     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1617.829        E(kin)=828.050       temperature=1032.698   |
 | Etotal =789.779    grad(E)=62.297     E(BOND)=256.885    E(ANGL)=391.474    |
 | E(IMPR)=80.566     E(VDW )=15.954     E(CDIH)=19.256     E(NOE )=25.646     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1589.543        E(kin)=759.115       temperature=946.727    |
 | Etotal =830.428    grad(E)=66.109     E(BOND)=294.301    E(ANGL)=403.215    |
 | E(IMPR)=81.230     E(VDW )=17.362     E(CDIH)=25.680     E(NOE )=8.641      |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1573.632        E(kin)=803.114       temperature=1001.600   |
 | Etotal =770.518    grad(E)=65.133     E(BOND)=262.778    E(ANGL)=386.876    |
 | E(IMPR)=66.107     E(VDW )=19.032     E(CDIH)=18.517     E(NOE )=17.207     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1605.590        E(kin)=799.757       temperature=997.413    |
 | Etotal =805.832    grad(E)=65.260     E(BOND)=251.490    E(ANGL)=396.805    |
 | E(IMPR)=96.572     E(VDW )=21.707     E(CDIH)=15.738     E(NOE )=23.521     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1601.348        E(kin)=832.036       temperature=1037.670   |
 | Etotal =769.312    grad(E)=63.037     E(BOND)=223.706    E(ANGL)=409.863    |
 | E(IMPR)=73.941     E(VDW )=27.462     E(CDIH)=16.841     E(NOE )=17.499     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1616.356        E(kin)=811.240       temperature=1011.734   |
 | Etotal =805.116    grad(E)=64.904     E(BOND)=252.625    E(ANGL)=400.659    |
 | E(IMPR)=82.169     E(VDW )=27.618     E(CDIH)=20.497     E(NOE )=21.549     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1618.400        E(kin)=767.156       temperature=956.754    |
 | Etotal =851.245    grad(E)=67.377     E(BOND)=286.561    E(ANGL)=389.336    |
 | E(IMPR)=103.514    E(VDW )=27.220     E(CDIH)=31.371     E(NOE )=13.243     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1621.732        E(kin)=849.881       temperature=1059.925   |
 | Etotal =771.851    grad(E)=63.849     E(BOND)=251.767    E(ANGL)=388.867    |
 | E(IMPR)=69.285     E(VDW )=25.348     E(CDIH)=16.549     E(NOE )=20.034     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1616.130        E(kin)=801.762       temperature=999.913    |
 | Etotal =814.368    grad(E)=65.083     E(BOND)=257.818    E(ANGL)=423.955    |
 | E(IMPR)=69.862     E(VDW )=22.467     E(CDIH)=16.793     E(NOE )=23.473     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1619.932        E(kin)=824.580       temperature=1028.370   |
 | Etotal =795.353    grad(E)=62.424     E(BOND)=244.434    E(ANGL)=399.029    |
 | E(IMPR)=89.168     E(VDW )=21.575     E(CDIH)=15.693     E(NOE )=25.453     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1618.236        E(kin)=793.469       temperature=989.570    |
 | Etotal =824.767    grad(E)=66.012     E(BOND)=293.750    E(ANGL)=388.304    |
 | E(IMPR)=89.265     E(VDW )=22.239     E(CDIH)=16.308     E(NOE )=14.902     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1626.445        E(kin)=783.108       temperature=976.648    |
 | Etotal =843.337    grad(E)=66.216     E(BOND)=280.050    E(ANGL)=411.694    |
 | E(IMPR)=80.434     E(VDW )=21.910     E(CDIH)=20.566     E(NOE )=28.683     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1638.928        E(kin)=828.319       temperature=1033.033   |
 | Etotal =810.609    grad(E)=65.733     E(BOND)=258.614    E(ANGL)=392.263    |
 | E(IMPR)=86.542     E(VDW )=22.924     E(CDIH)=24.800     E(NOE )=25.466     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1642.359        E(kin)=825.148       temperature=1029.079   |
 | Etotal =817.211    grad(E)=63.728     E(BOND)=262.751    E(ANGL)=394.459    |
 | E(IMPR)=81.450     E(VDW )=21.147     E(CDIH)=32.844     E(NOE )=24.560     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1675.030        E(kin)=762.884       temperature=951.427    |
 | Etotal =912.146    grad(E)=70.441     E(BOND)=309.625    E(ANGL)=434.811    |
 | E(IMPR)=74.989     E(VDW )=19.458     E(CDIH)=26.483     E(NOE )=46.780     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1646.381        E(kin)=802.106       temperature=1000.342   |
 | Etotal =844.275    grad(E)=66.189     E(BOND)=328.502    E(ANGL)=348.024    |
 | E(IMPR)=73.959     E(VDW )=17.317     E(CDIH)=32.449     E(NOE )=44.024     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1626.472        E(kin)=797.799       temperature=994.971    |
 | Etotal =828.673    grad(E)=66.904     E(BOND)=269.151    E(ANGL)=406.698    |
 | E(IMPR)=80.779     E(VDW )=16.429     E(CDIH)=25.589     E(NOE )=30.026     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1600.424        E(kin)=776.524       temperature=968.438    |
 | Etotal =823.900    grad(E)=66.800     E(BOND)=273.267    E(ANGL)=390.326    |
 | E(IMPR)=102.830    E(VDW )=15.921     E(CDIH)=19.608     E(NOE )=21.949     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1615.480        E(kin)=813.365       temperature=1014.383   |
 | Etotal =802.115    grad(E)=64.869     E(BOND)=249.686    E(ANGL)=410.669    |
 | E(IMPR)=87.294     E(VDW )=15.590     E(CDIH)=20.778     E(NOE )=18.098     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1596.360        E(kin)=815.344       temperature=1016.852   |
 | Etotal =781.015    grad(E)=62.979     E(BOND)=261.834    E(ANGL)=397.200    |
 | E(IMPR)=68.475     E(VDW )=16.906     E(CDIH)=18.928     E(NOE )=17.673     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1593.118        E(kin)=819.498       temperature=1022.032   |
 | Etotal =773.621    grad(E)=64.710     E(BOND)=263.515    E(ANGL)=370.375    |
 | E(IMPR)=65.253     E(VDW )=15.947     E(CDIH)=23.667     E(NOE )=34.864     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1610.187        E(kin)=808.609       temperature=1008.452   |
 | Etotal =801.579    grad(E)=66.616     E(BOND)=281.372    E(ANGL)=367.743    |
 | E(IMPR)=89.779     E(VDW )=16.115     E(CDIH)=16.746     E(NOE )=29.823     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1621.116        E(kin)=838.541       temperature=1045.782   |
 | Etotal =782.575    grad(E)=62.101     E(BOND)=238.292    E(ANGL)=416.878    |
 | E(IMPR)=78.937     E(VDW )=16.602     E(CDIH)=17.472     E(NOE )=14.394     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1623.255        E(kin)=801.357       temperature=999.408    |
 | Etotal =821.899    grad(E)=66.281     E(BOND)=303.591    E(ANGL)=364.779    |
 | E(IMPR)=83.705     E(VDW )=16.649     E(CDIH)=15.003     E(NOE )=38.172     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1644.215        E(kin)=815.179       temperature=1016.646   |
 | Etotal =829.035    grad(E)=65.946     E(BOND)=264.653    E(ANGL)=415.034    |
 | E(IMPR)=86.347     E(VDW )=18.061     E(CDIH)=20.599     E(NOE )=24.341     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1615.598        E(kin)=770.982       temperature=961.526    |
 | Etotal =844.616    grad(E)=67.794     E(BOND)=263.437    E(ANGL)=417.743    |
 | E(IMPR)=113.747    E(VDW )=16.176     E(CDIH)=15.353     E(NOE )=18.159     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1621.940        E(kin)=781.153       temperature=974.210    |
 | Etotal =840.788    grad(E)=66.202     E(BOND)=272.197    E(ANGL)=408.198    |
 | E(IMPR)=103.375    E(VDW )=16.204     E(CDIH)=17.900     E(NOE )=22.915     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1614.926        E(kin)=778.891       temperature=971.390    |
 | Etotal =836.035    grad(E)=67.046     E(BOND)=287.367    E(ANGL)=414.939    |
 | E(IMPR)=88.252     E(VDW )=15.801     E(CDIH)=13.118     E(NOE )=16.557     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1618.587        E(kin)=774.270       temperature=965.627    |
 | Etotal =844.317    grad(E)=68.313     E(BOND)=289.118    E(ANGL)=408.185    |
 | E(IMPR)=93.956     E(VDW )=15.657     E(CDIH)=11.332     E(NOE )=26.068     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1617.560        E(kin)=795.478       temperature=992.076    |
 | Etotal =822.082    grad(E)=68.935     E(BOND)=309.290    E(ANGL)=395.866    |
 | E(IMPR)=70.795     E(VDW )=15.462     E(CDIH)=16.053     E(NOE )=14.616     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1585.569        E(kin)=764.424       temperature=953.347    |
 | Etotal =821.145    grad(E)=65.017     E(BOND)=288.032    E(ANGL)=387.907    |
 | E(IMPR)=90.019     E(VDW )=17.076     E(CDIH)=23.588     E(NOE )=14.524     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1608.797        E(kin)=797.390       temperature=994.461    |
 | Etotal =811.407    grad(E)=65.807     E(BOND)=264.800    E(ANGL)=416.239    |
 | E(IMPR)=78.466     E(VDW )=19.349     E(CDIH)=16.487     E(NOE )=16.066     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1617.049        E(kin)=767.364       temperature=957.014    |
 | Etotal =849.685    grad(E)=67.482     E(BOND)=280.989    E(ANGL)=422.896    |
 | E(IMPR)=86.970     E(VDW )=22.632     E(CDIH)=20.322     E(NOE )=15.876     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1613.321        E(kin)=781.299       temperature=974.393    |
 | Etotal =832.021    grad(E)=65.256     E(BOND)=283.685    E(ANGL)=384.137    |
 | E(IMPR)=85.875     E(VDW )=23.446     E(CDIH)=24.666     E(NOE )=30.212     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1636.548        E(kin)=834.074       temperature=1040.211   |
 | Etotal =802.474    grad(E)=63.123     E(BOND)=254.741    E(ANGL)=413.889    |
 | E(IMPR)=74.097     E(VDW )=22.193     E(CDIH)=25.295     E(NOE )=12.258     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1610.856        E(kin)=763.169       temperature=951.782    |
 | Etotal =847.687    grad(E)=64.897     E(BOND)=285.274    E(ANGL)=400.450    |
 | E(IMPR)=82.386     E(VDW )=23.298     E(CDIH)=26.106     E(NOE )=30.173     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1642.971        E(kin)=842.674       temperature=1050.936   |
 | Etotal =800.297    grad(E)=65.022     E(BOND)=260.363    E(ANGL)=388.604    |
 | E(IMPR)=76.942     E(VDW )=22.198     E(CDIH)=23.811     E(NOE )=28.380     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1617.757        E(kin)=797.788       temperature=994.957    |
 | Etotal =819.969    grad(E)=67.445     E(BOND)=277.603    E(ANGL)=403.643    |
 | E(IMPR)=76.407     E(VDW )=21.914     E(CDIH)=17.903     E(NOE )=22.500     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1630.856        E(kin)=789.238       temperature=984.294    |
 | Etotal =841.619    grad(E)=70.053     E(BOND)=268.430    E(ANGL)=444.576    |
 | E(IMPR)=69.400     E(VDW )=22.081     E(CDIH)=18.603     E(NOE )=18.529     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1600.188        E(kin)=783.751       temperature=977.451    |
 | Etotal =816.437    grad(E)=67.002     E(BOND)=277.606    E(ANGL)=406.615    |
 | E(IMPR)=70.392     E(VDW )=22.975     E(CDIH)=21.810     E(NOE )=17.039     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1608.119        E(kin)=856.915       temperature=1068.697   |
 | Etotal =751.203    grad(E)=63.803     E(BOND)=240.627    E(ANGL)=367.334    |
 | E(IMPR)=87.848     E(VDW )=22.832     E(CDIH)=21.474     E(NOE )=11.089     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1622.511        E(kin)=799.545       temperature=997.149    |
 | Etotal =822.966    grad(E)=67.039     E(BOND)=275.390    E(ANGL)=399.454    |
 | E(IMPR)=82.007     E(VDW )=21.490     E(CDIH)=26.672     E(NOE )=17.953     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1619.920        E(kin)=801.109       temperature=999.098    |
 | Etotal =818.811    grad(E)=65.972     E(BOND)=261.897    E(ANGL)=415.631    |
 | E(IMPR)=71.413     E(VDW )=22.132     E(CDIH)=23.443     E(NOE )=24.296     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1601.428        E(kin)=762.572       temperature=951.038    |
 | Etotal =838.856    grad(E)=66.921     E(BOND)=290.184    E(ANGL)=395.487    |
 | E(IMPR)=95.651     E(VDW )=21.274     E(CDIH)=15.179     E(NOE )=21.081     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1594.228        E(kin)=820.279       temperature=1023.007   |
 | Etotal =773.949    grad(E)=67.235     E(BOND)=319.547    E(ANGL)=320.899    |
 | E(IMPR)=70.577     E(VDW )=19.618     E(CDIH)=15.490     E(NOE )=27.817     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1591.382        E(kin)=798.198       temperature=995.469    |
 | Etotal =793.184    grad(E)=67.793     E(BOND)=297.105    E(ANGL)=353.887    |
 | E(IMPR)=80.911     E(VDW )=18.950     E(CDIH)=26.003     E(NOE )=16.327     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1602.506        E(kin)=775.664       temperature=967.365    |
 | Etotal =826.842    grad(E)=65.975     E(BOND)=296.897    E(ANGL)=384.672    |
 | E(IMPR)=89.597     E(VDW )=19.652     E(CDIH)=21.005     E(NOE )=15.019     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1609.210        E(kin)=792.780       temperature=988.711    |
 | Etotal =816.430    grad(E)=66.005     E(BOND)=298.243    E(ANGL)=387.345    |
 | E(IMPR)=77.505     E(VDW )=19.729     E(CDIH)=18.397     E(NOE )=15.212     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1603.037        E(kin)=820.704       temperature=1023.536   |
 | Etotal =782.333    grad(E)=67.842     E(BOND)=272.390    E(ANGL)=359.410    |
 | E(IMPR)=86.156     E(VDW )=22.268     E(CDIH)=26.864     E(NOE )=15.245     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1609.511        E(kin)=756.712       temperature=943.730    |
 | Etotal =852.799    grad(E)=68.546     E(BOND)=306.505    E(ANGL)=404.918    |
 | E(IMPR)=79.831     E(VDW )=22.511     E(CDIH)=21.320     E(NOE )=17.714     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1603.980        E(kin)=828.293       temperature=1033.001   |
 | Etotal =775.688    grad(E)=63.708     E(BOND)=269.249    E(ANGL)=372.863    |
 | E(IMPR)=74.649     E(VDW )=20.831     E(CDIH)=21.268     E(NOE )=16.828     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1583.049        E(kin)=773.106       temperature=964.176    |
 | Etotal =809.943    grad(E)=68.535     E(BOND)=307.277    E(ANGL)=374.464    |
 | E(IMPR)=69.628     E(VDW )=22.780     E(CDIH)=23.272     E(NOE )=12.522     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1596.174        E(kin)=794.044       temperature=990.288    |
 | Etotal =802.130    grad(E)=69.809     E(BOND)=261.476    E(ANGL)=411.639    |
 | E(IMPR)=79.668     E(VDW )=22.476     E(CDIH)=18.872     E(NOE )=7.998      |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1589.322        E(kin)=765.624       temperature=954.844    |
 | Etotal =823.698    grad(E)=66.002     E(BOND)=265.403    E(ANGL)=419.022    |
 | E(IMPR)=81.847     E(VDW )=22.890     E(CDIH)=23.334     E(NOE )=11.202     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1598.202        E(kin)=781.516       temperature=974.663    |
 | Etotal =816.686    grad(E)=68.920     E(BOND)=299.635    E(ANGL)=385.021    |
 | E(IMPR)=75.919     E(VDW )=23.356     E(CDIH)=24.257     E(NOE )=8.499      |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1597.920        E(kin)=786.872       temperature=981.343    |
 | Etotal =811.048    grad(E)=67.392     E(BOND)=280.462    E(ANGL)=406.335    |
 | E(IMPR)=70.240     E(VDW )=23.809     E(CDIH)=19.677     E(NOE )=10.524     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1592.466        E(kin)=795.870       temperature=992.564    |
 | Etotal =796.596    grad(E)=66.347     E(BOND)=284.180    E(ANGL)=377.512    |
 | E(IMPR)=83.055     E(VDW )=21.940     E(CDIH)=16.229     E(NOE )=13.681     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1610.434        E(kin)=805.354       temperature=1004.393   |
 | Etotal =805.080    grad(E)=64.816     E(BOND)=275.520    E(ANGL)=391.173    |
 | E(IMPR)=92.668     E(VDW )=20.465     E(CDIH)=13.370     E(NOE )=11.884     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1599.394        E(kin)=746.763       temperature=931.321    |
 | Etotal =852.631    grad(E)=72.019     E(BOND)=323.845    E(ANGL)=402.466    |
 | E(IMPR)=74.298     E(VDW )=18.687     E(CDIH)=17.712     E(NOE )=15.622     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1611.999        E(kin)=814.550       temperature=1015.862   |
 | Etotal =797.449    grad(E)=68.288     E(BOND)=283.350    E(ANGL)=391.157    |
 | E(IMPR)=76.974     E(VDW )=17.468     E(CDIH)=16.756     E(NOE )=11.743     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1609.230        E(kin)=788.080       temperature=982.850    |
 | Etotal =821.150    grad(E)=66.193     E(BOND)=256.066    E(ANGL)=442.473    |
 | E(IMPR)=75.158     E(VDW )=16.391     E(CDIH)=16.441     E(NOE )=14.621     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1597.414        E(kin)=769.044       temperature=959.109    |
 | Etotal =828.370    grad(E)=67.890     E(BOND)=301.657    E(ANGL)=376.796    |
 | E(IMPR)=86.134     E(VDW )=16.358     E(CDIH)=22.925     E(NOE )=24.500     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1608.308        E(kin)=794.378       temperature=990.704    |
 | Etotal =813.930    grad(E)=67.154     E(BOND)=294.633    E(ANGL)=380.606    |
 | E(IMPR)=78.745     E(VDW )=16.741     E(CDIH)=30.818     E(NOE )=12.388     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1614.231        E(kin)=842.171       temperature=1050.310   |
 | Etotal =772.059    grad(E)=63.127     E(BOND)=242.390    E(ANGL)=389.700    |
 | E(IMPR)=70.748     E(VDW )=15.978     E(CDIH)=38.447     E(NOE )=14.797     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1613.426        E(kin)=776.047       temperature=967.843    |
 | Etotal =837.379    grad(E)=66.732     E(BOND)=297.258    E(ANGL)=396.082    |
 | E(IMPR)=75.480     E(VDW )=15.534     E(CDIH)=39.331     E(NOE )=13.694     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1612.175        E(kin)=871.196       temperature=1086.508   |
 | Etotal =740.978    grad(E)=63.216     E(BOND)=248.412    E(ANGL)=369.698    |
 | E(IMPR)=70.894     E(VDW )=16.321     E(CDIH)=27.410     E(NOE )=8.244      |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1581.217        E(kin)=807.206       temperature=1006.702   |
 | Etotal =774.011    grad(E)=66.648     E(BOND)=275.805    E(ANGL)=354.381    |
 | E(IMPR)=85.128     E(VDW )=16.968     E(CDIH)=24.991     E(NOE )=16.739     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1595.307        E(kin)=792.050       temperature=987.801    |
 | Etotal =803.257    grad(E)=66.040     E(BOND)=286.968    E(ANGL)=384.738    |
 | E(IMPR)=70.138     E(VDW )=19.153     E(CDIH)=20.240     E(NOE )=22.019     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1615.083        E(kin)=750.020       temperature=935.383    |
 | Etotal =865.063    grad(E)=68.736     E(BOND)=292.897    E(ANGL)=398.755    |
 | E(IMPR)=92.060     E(VDW )=20.550     E(CDIH)=25.655     E(NOE )=35.145     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1626.228        E(kin)=816.943       temperature=1018.846   |
 | Etotal =809.286    grad(E)=66.828     E(BOND)=280.739    E(ANGL)=382.749    |
 | E(IMPR)=80.495     E(VDW )=21.821     E(CDIH)=28.198     E(NOE )=15.282     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1622.052        E(kin)=781.261       temperature=974.346    |
 | Etotal =840.791    grad(E)=68.405     E(BOND)=297.186    E(ANGL)=367.495    |
 | E(IMPR)=105.939    E(VDW )=20.280     E(CDIH)=33.565     E(NOE )=16.326     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1639.239        E(kin)=789.608       temperature=984.755    |
 | Etotal =849.631    grad(E)=65.769     E(BOND)=267.751    E(ANGL)=421.027    |
 | E(IMPR)=83.225     E(VDW )=19.560     E(CDIH)=36.900     E(NOE )=21.168     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1632.152        E(kin)=773.529       temperature=964.703    |
 | Etotal =858.623    grad(E)=68.770     E(BOND)=310.086    E(ANGL)=390.563    |
 | E(IMPR)=86.348     E(VDW )=17.827     E(CDIH)=37.529     E(NOE )=16.270     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1613.112        E(kin)=777.285       temperature=969.387    |
 | Etotal =835.827    grad(E)=64.652     E(BOND)=263.091    E(ANGL)=406.712    |
 | E(IMPR)=91.095     E(VDW )=16.069     E(CDIH)=40.123     E(NOE )=18.738     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1603.798        E(kin)=829.729       temperature=1034.792   |
 | Etotal =774.068    grad(E)=64.278     E(BOND)=264.683    E(ANGL)=364.313    |
 | E(IMPR)=78.360     E(VDW )=16.189     E(CDIH)=34.719     E(NOE )=15.805     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1628.072        E(kin)=790.360       temperature=985.694    |
 | Etotal =837.711    grad(E)=66.357     E(BOND)=269.708    E(ANGL)=421.126    |
 | E(IMPR)=82.468     E(VDW )=15.841     E(CDIH)=34.078     E(NOE )=14.490     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1591.608        E(kin)=841.967       temperature=1050.054   |
 | Etotal =749.641    grad(E)=63.125     E(BOND)=252.210    E(ANGL)=347.457    |
 | E(IMPR)=81.571     E(VDW )=16.886     E(CDIH)=31.913     E(NOE )=19.604     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1595.293        E(kin)=802.763       temperature=1001.162   |
 | Etotal =792.530    grad(E)=64.111     E(BOND)=263.457    E(ANGL)=373.989    |
 | E(IMPR)=77.751     E(VDW )=18.736     E(CDIH)=40.285     E(NOE )=18.313     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1623.195        E(kin)=809.938       temperature=1010.110   |
 | Etotal =813.257    grad(E)=66.985     E(BOND)=285.803    E(ANGL)=379.798    |
 | E(IMPR)=81.842     E(VDW )=18.681     E(CDIH)=32.894     E(NOE )=14.239     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1614.444        E(kin)=820.601       temperature=1023.408   |
 | Etotal =793.843    grad(E)=64.930     E(BOND)=271.647    E(ANGL)=368.439    |
 | E(IMPR)=90.370     E(VDW )=17.663     E(CDIH)=27.174     E(NOE )=18.550     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1598.605        E(kin)=833.323       temperature=1039.274   |
 | Etotal =765.282    grad(E)=63.620     E(BOND)=244.798    E(ANGL)=382.006    |
 | E(IMPR)=85.879     E(VDW )=17.862     E(CDIH)=23.475     E(NOE )=11.262     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1596.029        E(kin)=776.090       temperature=967.897    |
 | Etotal =819.939    grad(E)=66.063     E(BOND)=266.172    E(ANGL)=424.822    |
 | E(IMPR)=73.282     E(VDW )=18.257     E(CDIH)=27.145     E(NOE )=10.261     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1622.751        E(kin)=757.678       temperature=944.935    |
 | Etotal =865.072    grad(E)=67.181     E(BOND)=291.207    E(ANGL)=429.109    |
 | E(IMPR)=78.694     E(VDW )=20.421     E(CDIH)=30.790     E(NOE )=14.852     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1607.083        E(kin)=769.544       temperature=959.733    |
 | Etotal =837.539    grad(E)=66.540     E(BOND)=278.688    E(ANGL)=411.772    |
 | E(IMPR)=75.981     E(VDW )=19.737     E(CDIH)=31.136     E(NOE )=20.226     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1630.019        E(kin)=824.553       temperature=1028.337   |
 | Etotal =805.466    grad(E)=65.713     E(BOND)=242.820    E(ANGL)=418.899    |
 | E(IMPR)=73.020     E(VDW )=19.387     E(CDIH)=30.635     E(NOE )=20.705     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1614.650        E(kin)=788.768       temperature=983.708    |
 | Etotal =825.881    grad(E)=66.350     E(BOND)=271.204    E(ANGL)=390.334    |
 | E(IMPR)=90.236     E(VDW )=17.708     E(CDIH)=38.285     E(NOE )=18.115     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1600.673        E(kin)=814.146       temperature=1015.358   |
 | Etotal =786.526    grad(E)=63.183     E(BOND)=217.409    E(ANGL)=409.735    |
 | E(IMPR)=81.998     E(VDW )=16.618     E(CDIH)=42.900     E(NOE )=17.866     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1604.495        E(kin)=767.864       temperature=957.638    |
 | Etotal =836.631    grad(E)=65.704     E(BOND)=252.760    E(ANGL)=413.415    |
 | E(IMPR)=95.679     E(VDW )=15.540     E(CDIH)=39.795     E(NOE )=19.441     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1580.966        E(kin)=745.366       temperature=929.579    |
 | Etotal =835.600    grad(E)=67.826     E(BOND)=291.546    E(ANGL)=395.583    |
 | E(IMPR)=87.386     E(VDW )=14.184     E(CDIH)=26.389     E(NOE )=20.513     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1573.505        E(kin)=818.777       temperature=1021.133   |
 | Etotal =754.728    grad(E)=63.885     E(BOND)=263.806    E(ANGL)=378.445    |
 | E(IMPR)=66.124     E(VDW )=14.454     E(CDIH)=22.306     E(NOE )=9.592      |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1584.912        E(kin)=809.015       temperature=1008.959   |
 | Etotal =775.896    grad(E)=64.557     E(BOND)=256.623    E(ANGL)=374.662    |
 | E(IMPR)=72.897     E(VDW )=14.177     E(CDIH)=33.260     E(NOE )=24.278     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1618.094        E(kin)=753.198       temperature=939.347    |
 | Etotal =864.896    grad(E)=66.669     E(BOND)=268.701    E(ANGL)=428.712    |
 | E(IMPR)=93.782     E(VDW )=13.512     E(CDIH)=41.210     E(NOE )=18.978     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1629.867        E(kin)=808.086       temperature=1007.800   |
 | Etotal =821.782    grad(E)=65.754     E(BOND)=268.875    E(ANGL)=390.086    |
 | E(IMPR)=84.055     E(VDW )=15.077     E(CDIH)=41.403     E(NOE )=22.285     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1632.714        E(kin)=825.280       temperature=1029.243   |
 | Etotal =807.434    grad(E)=64.119     E(BOND)=255.769    E(ANGL)=391.916    |
 | E(IMPR)=83.810     E(VDW )=17.050     E(CDIH)=45.098     E(NOE )=13.792     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1635.797        E(kin)=793.529       temperature=989.645    |
 | Etotal =842.268    grad(E)=66.059     E(BOND)=266.032    E(ANGL)=403.839    |
 | E(IMPR)=92.746     E(VDW )=18.469     E(CDIH)=40.434     E(NOE )=20.748     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1607.258        E(kin)=800.086       temperature=997.823    |
 | Etotal =807.172    grad(E)=66.173     E(BOND)=254.047    E(ANGL)=427.829    |
 | E(IMPR)=62.885     E(VDW )=18.342     E(CDIH)=20.524     E(NOE )=23.545     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1604.618        E(kin)=786.326       temperature=980.662    |
 | Etotal =818.292    grad(E)=67.346     E(BOND)=275.687    E(ANGL)=390.436    |
 | E(IMPR)=85.774     E(VDW )=18.411     E(CDIH)=27.799     E(NOE )=20.185     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1606.459        E(kin)=818.371       temperature=1020.627   |
 | Etotal =788.087    grad(E)=66.211     E(BOND)=248.695    E(ANGL)=414.627    |
 | E(IMPR)=62.086     E(VDW )=18.647     E(CDIH)=25.212     E(NOE )=18.821     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1602.022        E(kin)=781.460       temperature=974.594    |
 | Etotal =820.562    grad(E)=64.224     E(BOND)=277.559    E(ANGL)=377.047    |
 | E(IMPR)=94.440     E(VDW )=19.519     E(CDIH)=29.136     E(NOE )=22.861     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1590.949        E(kin)=807.085       temperature=1006.551   |
 | Etotal =783.864    grad(E)=64.866     E(BOND)=285.597    E(ANGL)=353.580    |
 | E(IMPR)=80.405     E(VDW )=21.505     E(CDIH)=23.858     E(NOE )=18.919     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1593.385        E(kin)=797.096       temperature=994.094    |
 | Etotal =796.289    grad(E)=64.097     E(BOND)=264.135    E(ANGL)=401.554    |
 | E(IMPR)=78.538     E(VDW )=25.143     E(CDIH)=19.532     E(NOE )=7.388      |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1607.222        E(kin)=741.520       temperature=924.783    |
 | Etotal =865.702    grad(E)=67.108     E(BOND)=280.505    E(ANGL)=432.720    |
 | E(IMPR)=83.674     E(VDW )=25.291     E(CDIH)=31.580     E(NOE )=11.932     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1612.641        E(kin)=767.902       temperature=957.685    |
 | Etotal =844.739    grad(E)=65.568     E(BOND)=274.431    E(ANGL)=425.733    |
 | E(IMPR)=80.493     E(VDW )=22.773     E(CDIH)=31.947     E(NOE )=9.362      |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1589.656        E(kin)=811.546       temperature=1012.115   |
 | Etotal =778.110    grad(E)=63.507     E(BOND)=256.584    E(ANGL)=375.371    |
 | E(IMPR)=81.155     E(VDW )=22.494     E(CDIH)=23.187     E(NOE )=19.318     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1627.011        E(kin)=806.870       temperature=1006.284   |
 | Etotal =820.141    grad(E)=65.166     E(BOND)=273.810    E(ANGL)=395.144    |
 | E(IMPR)=92.389     E(VDW )=21.554     E(CDIH)=21.259     E(NOE )=15.984     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1624.114        E(kin)=826.291       temperature=1030.505   |
 | Etotal =797.823    grad(E)=64.152     E(BOND)=267.658    E(ANGL)=366.120    |
 | E(IMPR)=87.532     E(VDW )=19.198     E(CDIH)=40.452     E(NOE )=16.864     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3092.412        E(kin)=761.322       temperature=949.478    |
 | Etotal =2331.090   grad(E)=164.302    E(BOND)=278.462    E(ANGL)=1069.444   |
 | E(IMPR)=901.758    E(VDW )=19.799     E(CDIH)=40.508     E(NOE )=21.118     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1870.317        E(kin)=829.728       temperature=1034.791   |
 | Etotal =1040.589   grad(E)=109.340    E(BOND)=349.648    E(ANGL)=417.787    |
 | E(IMPR)=187.291    E(VDW )=20.623     E(CDIH)=31.830     E(NOE )=33.409     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1790.068        E(kin)=789.263       temperature=984.325    |
 | Etotal =1000.805   grad(E)=103.527    E(BOND)=278.043    E(ANGL)=479.648    |
 | E(IMPR)=156.565    E(VDW )=18.672     E(CDIH)=29.946     E(NOE )=37.930     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1730.880        E(kin)=727.115       temperature=906.818    |
 | Etotal =1003.765   grad(E)=103.071    E(BOND)=282.068    E(ANGL)=444.586    |
 | E(IMPR)=206.250    E(VDW )=19.065     E(CDIH)=31.264     E(NOE )=20.532     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1722.630        E(kin)=861.906       temperature=1074.921   |
 | Etotal =860.725    grad(E)=96.772     E(BOND)=258.090    E(ANGL)=394.911    |
 | E(IMPR)=142.717    E(VDW )=16.961     E(CDIH)=23.247     E(NOE )=24.798     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1701.795        E(kin)=819.000       temperature=1021.412   |
 | Etotal =882.794    grad(E)=93.977     E(BOND)=287.743    E(ANGL)=363.289    |
 | E(IMPR)=158.992    E(VDW )=16.745     E(CDIH)=22.108     E(NOE )=33.917     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1734.457        E(kin)=765.830       temperature=955.100    |
 | Etotal =968.628    grad(E)=101.016    E(BOND)=309.823    E(ANGL)=425.544    |
 | E(IMPR)=166.433    E(VDW )=17.397     E(CDIH)=27.864     E(NOE )=21.567     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1736.039        E(kin)=839.678       temperature=1047.200   |
 | Etotal =896.361    grad(E)=100.006    E(BOND)=299.677    E(ANGL)=391.557    |
 | E(IMPR)=128.350    E(VDW )=18.295     E(CDIH)=29.555     E(NOE )=28.928     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1726.404        E(kin)=812.405       temperature=1013.187   |
 | Etotal =913.999    grad(E)=98.739     E(BOND)=283.046    E(ANGL)=416.868    |
 | E(IMPR)=150.638    E(VDW )=18.199     E(CDIH)=27.839     E(NOE )=17.411     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1730.956        E(kin)=787.806       temperature=982.508    |
 | Etotal =943.150    grad(E)=102.077    E(BOND)=291.958    E(ANGL)=428.721    |
 | E(IMPR)=150.993    E(VDW )=18.494     E(CDIH)=28.093     E(NOE )=24.891     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1726.799        E(kin)=805.461       temperature=1004.527   |
 | Etotal =921.338    grad(E)=103.112    E(BOND)=277.534    E(ANGL)=424.042    |
 | E(IMPR)=150.338    E(VDW )=17.623     E(CDIH)=30.415     E(NOE )=21.387     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1684.943        E(kin)=840.328       temperature=1048.011   |
 | Etotal =844.615    grad(E)=93.317     E(BOND)=264.322    E(ANGL)=367.702    |
 | E(IMPR)=146.752    E(VDW )=17.305     E(CDIH)=24.425     E(NOE )=24.109     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1702.922        E(kin)=814.701       temperature=1016.050   |
 | Etotal =888.221    grad(E)=99.778     E(BOND)=312.480    E(ANGL)=406.325    |
 | E(IMPR)=103.810    E(VDW )=17.923     E(CDIH)=29.417     E(NOE )=18.267     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1692.603        E(kin)=797.443       temperature=994.527    |
 | Etotal =895.161    grad(E)=101.220    E(BOND)=284.322    E(ANGL)=406.177    |
 | E(IMPR)=136.802    E(VDW )=19.201     E(CDIH)=28.229     E(NOE )=20.430     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1719.299        E(kin)=817.733       temperature=1019.832   |
 | Etotal =901.565    grad(E)=100.052    E(BOND)=304.608    E(ANGL)=406.316    |
 | E(IMPR)=109.462    E(VDW )=18.771     E(CDIH)=30.926     E(NOE )=31.482     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1699.584        E(kin)=767.576       temperature=957.279    |
 | Etotal =932.008    grad(E)=101.822    E(BOND)=283.956    E(ANGL)=444.498    |
 | E(IMPR)=135.850    E(VDW )=19.045     E(CDIH)=24.666     E(NOE )=23.993     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1695.093        E(kin)=818.116       temperature=1020.309   |
 | Etotal =876.977    grad(E)=97.629     E(BOND)=285.244    E(ANGL)=407.489    |
 | E(IMPR)=127.905    E(VDW )=17.191     E(CDIH)=26.590     E(NOE )=12.559     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1725.684        E(kin)=775.737       temperature=967.456    |
 | Etotal =949.947    grad(E)=105.026    E(BOND)=298.618    E(ANGL)=441.964    |
 | E(IMPR)=145.047    E(VDW )=16.058     E(CDIH)=20.111     E(NOE )=28.150     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1688.042        E(kin)=794.638       temperature=991.029    |
 | Etotal =893.404    grad(E)=102.521    E(BOND)=282.276    E(ANGL)=409.587    |
 | E(IMPR)=138.883    E(VDW )=14.522     E(CDIH)=16.737     E(NOE )=31.398     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1706.187        E(kin)=792.222       temperature=988.016    |
 | Etotal =913.965    grad(E)=100.752    E(BOND)=281.009    E(ANGL)=451.958    |
 | E(IMPR)=114.769    E(VDW )=14.685     E(CDIH)=18.829     E(NOE )=32.714     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1698.282        E(kin)=790.494       temperature=985.860    |
 | Etotal =907.789    grad(E)=97.970     E(BOND)=274.919    E(ANGL)=409.681    |
 | E(IMPR)=159.395    E(VDW )=15.508     E(CDIH)=19.131     E(NOE )=29.153     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1715.814        E(kin)=821.654       temperature=1024.722   |
 | Etotal =894.159    grad(E)=99.205     E(BOND)=271.325    E(ANGL)=411.124    |
 | E(IMPR)=129.594    E(VDW )=17.492     E(CDIH)=30.264     E(NOE )=34.360     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1731.260        E(kin)=805.204       temperature=1004.206   |
 | Etotal =926.055    grad(E)=100.603    E(BOND)=303.114    E(ANGL)=444.685    |
 | E(IMPR)=116.157    E(VDW )=18.963     E(CDIH)=14.596     E(NOE )=28.542     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1734.037        E(kin)=755.897       temperature=942.713    |
 | Etotal =978.139    grad(E)=107.031    E(BOND)=322.488    E(ANGL)=455.022    |
 | E(IMPR)=143.935    E(VDW )=17.747     E(CDIH)=12.481     E(NOE )=26.467     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1685.248        E(kin)=825.144       temperature=1029.075   |
 | Etotal =860.103    grad(E)=97.037     E(BOND)=276.208    E(ANGL)=405.721    |
 | E(IMPR)=120.554    E(VDW )=17.355     E(CDIH)=12.321     E(NOE )=27.944     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1731.792        E(kin)=825.223       temperature=1029.172   |
 | Etotal =906.569    grad(E)=101.365    E(BOND)=270.561    E(ANGL)=423.716    |
 | E(IMPR)=145.041    E(VDW )=16.950     E(CDIH)=16.069     E(NOE )=34.232     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1703.301        E(kin)=805.652       temperature=1004.764   |
 | Etotal =897.649    grad(E)=97.505     E(BOND)=274.002    E(ANGL)=449.364    |
 | E(IMPR)=114.393    E(VDW )=17.100     E(CDIH)=13.696     E(NOE )=29.094     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1676.102        E(kin)=746.459       temperature=930.942    |
 | Etotal =929.643    grad(E)=98.602     E(BOND)=294.286    E(ANGL)=427.727    |
 | E(IMPR)=138.916    E(VDW )=15.715     E(CDIH)=17.731     E(NOE )=35.267     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1701.504        E(kin)=801.379       temperature=999.435    |
 | Etotal =900.126    grad(E)=100.275    E(BOND)=284.253    E(ANGL)=412.119    |
 | E(IMPR)=131.038    E(VDW )=16.066     E(CDIH)=20.149     E(NOE )=36.501     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1712.560        E(kin)=801.113       temperature=999.104    |
 | Etotal =911.447    grad(E)=97.282     E(BOND)=292.120    E(ANGL)=429.412    |
 | E(IMPR)=124.638    E(VDW )=15.632     E(CDIH)=19.222     E(NOE )=30.423     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1699.450        E(kin)=751.808       temperature=937.613    |
 | Etotal =947.642    grad(E)=103.525    E(BOND)=319.971    E(ANGL)=471.688    |
 | E(IMPR)=92.571     E(VDW )=13.547     E(CDIH)=22.124     E(NOE )=27.742     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1681.750        E(kin)=767.230       temperature=956.847    |
 | Etotal =914.520    grad(E)=100.349    E(BOND)=302.501    E(ANGL)=446.818    |
 | E(IMPR)=95.870     E(VDW )=14.965     E(CDIH)=23.082     E(NOE )=31.283     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1692.914        E(kin)=809.560       temperature=1009.639   |
 | Etotal =883.354    grad(E)=99.247     E(BOND)=286.498    E(ANGL)=430.815    |
 | E(IMPR)=91.549     E(VDW )=14.678     E(CDIH)=21.102     E(NOE )=38.713     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1711.399        E(kin)=789.029       temperature=984.034    |
 | Etotal =922.370    grad(E)=103.227    E(BOND)=303.480    E(ANGL)=430.589    |
 | E(IMPR)=127.903    E(VDW )=16.693     E(CDIH)=20.706     E(NOE )=22.999     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1667.852        E(kin)=774.587       temperature=966.022    |
 | Etotal =893.265    grad(E)=101.160    E(BOND)=265.242    E(ANGL)=442.120    |
 | E(IMPR)=116.124    E(VDW )=17.522     E(CDIH)=18.692     E(NOE )=33.565     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1702.199        E(kin)=737.640       temperature=919.943    |
 | Etotal =964.560    grad(E)=105.099    E(BOND)=303.289    E(ANGL)=453.074    |
 | E(IMPR)=138.417    E(VDW )=19.207     E(CDIH)=19.484     E(NOE )=31.088     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1717.789        E(kin)=759.791       temperature=947.569    |
 | Etotal =957.998    grad(E)=106.201    E(BOND)=305.524    E(ANGL)=473.167    |
 | E(IMPR)=123.790    E(VDW )=18.503     E(CDIH)=22.169     E(NOE )=14.845     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1734.709        E(kin)=772.591       temperature=963.532    |
 | Etotal =962.119    grad(E)=104.016    E(BOND)=297.521    E(ANGL)=471.207    |
 | E(IMPR)=122.511    E(VDW )=17.483     E(CDIH)=24.268     E(NOE )=29.129     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1711.305        E(kin)=827.371       temperature=1031.851   |
 | Etotal =883.934    grad(E)=100.266    E(BOND)=319.104    E(ANGL)=383.928    |
 | E(IMPR)=112.275    E(VDW )=17.053     E(CDIH)=24.060     E(NOE )=27.514     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1679.346        E(kin)=790.413       temperature=985.759    |
 | Etotal =888.933    grad(E)=100.994    E(BOND)=270.867    E(ANGL)=418.826    |
 | E(IMPR)=130.019    E(VDW )=16.994     E(CDIH)=23.077     E(NOE )=29.150     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1694.946        E(kin)=786.571       temperature=980.968    |
 | Etotal =908.375    grad(E)=101.586    E(BOND)=322.933    E(ANGL)=390.818    |
 | E(IMPR)=125.548    E(VDW )=15.798     E(CDIH)=25.315     E(NOE )=27.964     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1661.393        E(kin)=813.079       temperature=1014.027   |
 | Etotal =848.314    grad(E)=97.417     E(BOND)=282.657    E(ANGL)=396.537    |
 | E(IMPR)=102.568    E(VDW )=16.249     E(CDIH)=19.737     E(NOE )=30.565     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1662.268        E(kin)=800.127       temperature=997.874    |
 | Etotal =862.142    grad(E)=95.138     E(BOND)=263.160    E(ANGL)=436.027    |
 | E(IMPR)=98.574     E(VDW )=15.607     E(CDIH)=29.079     E(NOE )=19.696     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1691.312        E(kin)=828.856       temperature=1033.703   |
 | Etotal =862.456    grad(E)=95.422     E(BOND)=292.898    E(ANGL)=383.500    |
 | E(IMPR)=111.668    E(VDW )=15.678     E(CDIH)=33.693     E(NOE )=25.020     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1717.227        E(kin)=793.259       temperature=989.308    |
 | Etotal =923.968    grad(E)=103.982    E(BOND)=311.982    E(ANGL)=412.105    |
 | E(IMPR)=131.932    E(VDW )=15.261     E(CDIH)=35.172     E(NOE )=17.517     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1717.357        E(kin)=831.496       temperature=1036.996   |
 | Etotal =885.861    grad(E)=102.798    E(BOND)=314.864    E(ANGL)=384.797    |
 | E(IMPR)=107.035    E(VDW )=15.881     E(CDIH)=50.461     E(NOE )=12.822     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1720.884        E(kin)=816.311       temperature=1018.058   |
 | Etotal =904.572    grad(E)=97.993     E(BOND)=255.874    E(ANGL)=437.312    |
 | E(IMPR)=122.434    E(VDW )=19.533     E(CDIH)=50.751     E(NOE )=18.668     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1743.065        E(kin)=799.831       temperature=997.505    |
 | Etotal =943.233    grad(E)=101.963    E(BOND)=269.578    E(ANGL)=474.696    |
 | E(IMPR)=107.255    E(VDW )=20.056     E(CDIH)=49.273     E(NOE )=22.375     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1731.950        E(kin)=776.551       temperature=968.471    |
 | Etotal =955.400    grad(E)=102.743    E(BOND)=320.199    E(ANGL)=426.280    |
 | E(IMPR)=108.880    E(VDW )=20.173     E(CDIH)=50.381     E(NOE )=29.488     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1724.537        E(kin)=797.234       temperature=994.266    |
 | Etotal =927.303    grad(E)=99.453     E(BOND)=315.462    E(ANGL)=424.824    |
 | E(IMPR)=97.610     E(VDW )=22.714     E(CDIH)=40.814     E(NOE )=25.880     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1724.986        E(kin)=829.715       temperature=1034.774   |
 | Etotal =895.271    grad(E)=100.577    E(BOND)=304.027    E(ANGL)=417.282    |
 | E(IMPR)=97.710     E(VDW )=21.937     E(CDIH)=32.384     E(NOE )=21.932     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1719.300        E(kin)=818.895       temperature=1021.281   |
 | Etotal =900.405    grad(E)=99.556     E(BOND)=269.511    E(ANGL)=442.472    |
 | E(IMPR)=105.273    E(VDW )=21.196     E(CDIH)=34.778     E(NOE )=27.176     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1730.502        E(kin)=801.551       temperature=999.650    |
 | Etotal =928.951    grad(E)=101.316    E(BOND)=308.735    E(ANGL)=428.619    |
 | E(IMPR)=110.612    E(VDW )=21.834     E(CDIH)=31.589     E(NOE )=27.561     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1703.158        E(kin)=801.691       temperature=999.825    |
 | Etotal =901.467    grad(E)=99.093     E(BOND)=294.552    E(ANGL)=440.896    |
 | E(IMPR)=98.825     E(VDW )=21.732     E(CDIH)=28.429     E(NOE )=17.033     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1684.133        E(kin)=816.247       temperature=1017.978   |
 | Etotal =867.885    grad(E)=100.399    E(BOND)=355.172    E(ANGL)=320.157    |
 | E(IMPR)=125.172    E(VDW )=22.675     E(CDIH)=26.179     E(NOE )=18.531     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1683.110        E(kin)=828.503       temperature=1033.263   |
 | Etotal =854.607    grad(E)=99.517     E(BOND)=286.654    E(ANGL)=367.959    |
 | E(IMPR)=132.708    E(VDW )=22.034     E(CDIH)=26.404     E(NOE )=18.847     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1715.431        E(kin)=776.170       temperature=967.996    |
 | Etotal =939.261    grad(E)=104.358    E(BOND)=311.030    E(ANGL)=409.734    |
 | E(IMPR)=133.348    E(VDW )=21.037     E(CDIH)=30.425     E(NOE )=33.688     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1729.553        E(kin)=808.209       temperature=1007.953   |
 | Etotal =921.344    grad(E)=101.701    E(BOND)=260.974    E(ANGL)=459.101    |
 | E(IMPR)=130.186    E(VDW )=21.954     E(CDIH)=29.860     E(NOE )=19.269     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1715.769        E(kin)=833.789       temperature=1039.856   |
 | Etotal =881.980    grad(E)=98.999     E(BOND)=267.508    E(ANGL)=427.120    |
 | E(IMPR)=127.952    E(VDW )=20.580     E(CDIH)=25.284     E(NOE )=13.536     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1682.433        E(kin)=763.042       temperature=951.623    |
 | Etotal =919.392    grad(E)=100.599    E(BOND)=290.609    E(ANGL)=464.795    |
 | E(IMPR)=103.741    E(VDW )=19.604     E(CDIH)=23.257     E(NOE )=17.386     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1703.469        E(kin)=821.916       temperature=1025.049   |
 | Etotal =881.553    grad(E)=103.448    E(BOND)=287.013    E(ANGL)=428.069    |
 | E(IMPR)=97.815     E(VDW )=17.462     E(CDIH)=29.293     E(NOE )=21.900     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1701.039        E(kin)=831.257       temperature=1036.697   |
 | Etotal =869.782    grad(E)=101.632    E(BOND)=279.142    E(ANGL)=398.823    |
 | E(IMPR)=122.001    E(VDW )=15.945     E(CDIH)=32.279     E(NOE )=21.591     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1693.268        E(kin)=786.063       temperature=980.334    |
 | Etotal =907.205    grad(E)=99.451     E(BOND)=312.431    E(ANGL)=401.867    |
 | E(IMPR)=123.067    E(VDW )=12.976     E(CDIH)=30.445     E(NOE )=26.419     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1697.952        E(kin)=838.497       temperature=1045.727   |
 | Etotal =859.455    grad(E)=100.089    E(BOND)=264.624    E(ANGL)=398.496    |
 | E(IMPR)=123.862    E(VDW )=12.970     E(CDIH)=38.922     E(NOE )=20.579     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1728.652        E(kin)=770.647       temperature=961.108    |
 | Etotal =958.005    grad(E)=102.277    E(BOND)=319.616    E(ANGL)=455.425    |
 | E(IMPR)=119.147    E(VDW )=12.840     E(CDIH)=37.545     E(NOE )=13.431     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1727.092        E(kin)=801.913       temperature=1000.101   |
 | Etotal =925.179    grad(E)=100.718    E(BOND)=312.780    E(ANGL)=423.342    |
 | E(IMPR)=105.668    E(VDW )=12.663     E(CDIH)=41.399     E(NOE )=29.328     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1749.471        E(kin)=798.593       temperature=995.960    |
 | Etotal =950.878    grad(E)=101.084    E(BOND)=335.989    E(ANGL)=427.253    |
 | E(IMPR)=106.411    E(VDW )=13.944     E(CDIH)=45.291     E(NOE )=21.991     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1751.024        E(kin)=792.945       temperature=988.917    |
 | Etotal =958.079    grad(E)=103.045    E(BOND)=321.620    E(ANGL)=410.446    |
 | E(IMPR)=141.352    E(VDW )=14.671     E(CDIH)=53.594     E(NOE )=16.396     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1730.694        E(kin)=794.270       temperature=990.569    |
 | Etotal =936.425    grad(E)=97.298     E(BOND)=337.169    E(ANGL)=410.787    |
 | E(IMPR)=94.987     E(VDW )=14.719     E(CDIH)=52.322     E(NOE )=26.441     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1746.859        E(kin)=769.916       temperature=960.197    |
 | Etotal =976.943    grad(E)=103.897    E(BOND)=279.324    E(ANGL)=488.169    |
 | E(IMPR)=123.909    E(VDW )=14.504     E(CDIH)=43.245     E(NOE )=27.792     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1728.058        E(kin)=850.723       temperature=1060.975   |
 | Etotal =877.335    grad(E)=98.972     E(BOND)=266.290    E(ANGL)=427.687    |
 | E(IMPR)=109.744    E(VDW )=14.654     E(CDIH)=41.214     E(NOE )=17.745     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1745.039        E(kin)=761.956       temperature=950.269    |
 | Etotal =983.083    grad(E)=99.851     E(BOND)=329.193    E(ANGL)=455.318    |
 | E(IMPR)=110.499    E(VDW )=15.604     E(CDIH)=41.477     E(NOE )=30.992     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1748.526        E(kin)=819.171       temperature=1021.625   |
 | Etotal =929.355    grad(E)=102.651    E(BOND)=331.682    E(ANGL)=386.064    |
 | E(IMPR)=116.343    E(VDW )=16.480     E(CDIH)=42.549     E(NOE )=36.237     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1710.423        E(kin)=800.731       temperature=998.627    |
 | Etotal =909.692    grad(E)=98.321     E(BOND)=316.002    E(ANGL)=417.888    |
 | E(IMPR)=89.330     E(VDW )=17.748     E(CDIH)=39.435     E(NOE )=29.290     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1738.426        E(kin)=794.318       temperature=990.629    |
 | Etotal =944.108    grad(E)=103.156    E(BOND)=314.753    E(ANGL)=419.644    |
 | E(IMPR)=124.776    E(VDW )=18.550     E(CDIH)=48.923     E(NOE )=17.463     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1728.873        E(kin)=827.494       temperature=1032.005   |
 | Etotal =901.379    grad(E)=101.808    E(BOND)=291.028    E(ANGL)=401.919    |
 | E(IMPR)=122.507    E(VDW )=19.788     E(CDIH)=46.065     E(NOE )=20.072     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1734.167        E(kin)=779.546       temperature=972.206    |
 | Etotal =954.621    grad(E)=100.562    E(BOND)=350.150    E(ANGL)=420.971    |
 | E(IMPR)=101.410    E(VDW )=19.001     E(CDIH)=43.505     E(NOE )=19.584     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1698.880        E(kin)=783.059       temperature=976.588    |
 | Etotal =915.821    grad(E)=101.276    E(BOND)=324.593    E(ANGL)=414.997    |
 | E(IMPR)=103.941    E(VDW )=20.591     E(CDIH)=37.199     E(NOE )=14.500     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1731.163        E(kin)=824.470       temperature=1028.233   |
 | Etotal =906.693    grad(E)=101.730    E(BOND)=316.741    E(ANGL)=407.969    |
 | E(IMPR)=110.797    E(VDW )=20.928     E(CDIH)=38.160     E(NOE )=12.097     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1738.069        E(kin)=785.938       temperature=980.178    |
 | Etotal =952.132    grad(E)=105.505    E(BOND)=306.999    E(ANGL)=420.151    |
 | E(IMPR)=136.138    E(VDW )=23.210     E(CDIH)=36.559     E(NOE )=29.075     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1724.493        E(kin)=781.206       temperature=974.277    |
 | Etotal =943.287    grad(E)=104.384    E(BOND)=363.284    E(ANGL)=368.940    |
 | E(IMPR)=134.300    E(VDW )=24.039     E(CDIH)=27.250     E(NOE )=25.473     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1737.438        E(kin)=784.677       temperature=978.606    |
 | Etotal =952.761    grad(E)=104.545    E(BOND)=258.610    E(ANGL)=516.385    |
 | E(IMPR)=98.471     E(VDW )=24.766     E(CDIH)=29.455     E(NOE )=25.073     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1717.619        E(kin)=784.788       temperature=978.744    |
 | Etotal =932.831    grad(E)=102.390    E(BOND)=307.762    E(ANGL)=424.667    |
 | E(IMPR)=127.137    E(VDW )=25.650     E(CDIH)=32.007     E(NOE )=15.608     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1716.159        E(kin)=804.315       temperature=1003.097   |
 | Etotal =911.845    grad(E)=100.498    E(BOND)=287.342    E(ANGL)=450.317    |
 | E(IMPR)=100.929    E(VDW )=25.340     E(CDIH)=34.484     E(NOE )=13.433     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1725.435        E(kin)=779.416       temperature=972.045    |
 | Etotal =946.018    grad(E)=104.492    E(BOND)=349.479    E(ANGL)=404.976    |
 | E(IMPR)=115.749    E(VDW )=25.693     E(CDIH)=34.212     E(NOE )=15.908     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1722.196        E(kin)=777.047       temperature=969.090    |
 | Etotal =945.149    grad(E)=103.008    E(BOND)=296.237    E(ANGL)=462.968    |
 | E(IMPR)=101.522    E(VDW )=24.157     E(CDIH)=35.807     E(NOE )=24.458     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1721.069        E(kin)=805.076       temperature=1004.046   |
 | Etotal =915.993    grad(E)=101.537    E(BOND)=330.028    E(ANGL)=406.236    |
 | E(IMPR)=107.608    E(VDW )=23.290     E(CDIH)=29.565     E(NOE )=19.266     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1714.981        E(kin)=751.104       temperature=936.735    |
 | Etotal =963.877    grad(E)=105.438    E(BOND)=289.533    E(ANGL)=479.074    |
 | E(IMPR)=124.161    E(VDW )=22.059     E(CDIH)=25.454     E(NOE )=23.596     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1720.390        E(kin)=830.041       temperature=1035.181   |
 | Etotal =890.349    grad(E)=102.749    E(BOND)=285.466    E(ANGL)=430.836    |
 | E(IMPR)=99.897     E(VDW )=23.277     E(CDIH)=29.957     E(NOE )=20.917     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1673.309        E(kin)=794.230       temperature=990.520    |
 | Etotal =879.079    grad(E)=94.227     E(BOND)=307.983    E(ANGL)=394.917    |
 | E(IMPR)=106.710    E(VDW )=21.753     E(CDIH)=26.229     E(NOE )=21.488     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1733.650        E(kin)=776.283       temperature=968.138    |
 | Etotal =957.366    grad(E)=105.256    E(BOND)=326.281    E(ANGL)=439.386    |
 | E(IMPR)=118.056    E(VDW )=19.481     E(CDIH)=24.523     E(NOE )=29.640     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1720.154        E(kin)=770.828       temperature=961.334    |
 | Etotal =949.326    grad(E)=106.086    E(BOND)=327.871    E(ANGL)=431.266    |
 | E(IMPR)=127.512    E(VDW )=19.831     E(CDIH)=21.314     E(NOE )=21.532     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1736.558        E(kin)=803.037       temperature=1001.503   |
 | Etotal =933.521    grad(E)=101.338    E(BOND)=322.725    E(ANGL)=448.943    |
 | E(IMPR)=93.674     E(VDW )=19.303     E(CDIH)=22.682     E(NOE )=26.193     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1734.810        E(kin)=796.622       temperature=993.503    |
 | Etotal =938.188    grad(E)=104.195    E(BOND)=294.567    E(ANGL)=468.156    |
 | E(IMPR)=113.975    E(VDW )=17.574     E(CDIH)=18.107     E(NOE )=25.808     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1723.162        E(kin)=817.194       temperature=1019.159   |
 | Etotal =905.967    grad(E)=100.197    E(BOND)=271.639    E(ANGL)=428.049    |
 | E(IMPR)=127.910    E(VDW )=17.094     E(CDIH)=21.616     E(NOE )=39.659     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1733.323        E(kin)=762.905       temperature=951.452    |
 | Etotal =970.419    grad(E)=105.575    E(BOND)=285.235    E(ANGL)=479.874    |
 | E(IMPR)=143.077    E(VDW )=20.139     E(CDIH)=23.963     E(NOE )=18.131     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1707.473        E(kin)=812.006       temperature=1012.689   |
 | Etotal =895.467    grad(E)=100.051    E(BOND)=307.424    E(ANGL)=431.019    |
 | E(IMPR)=91.455     E(VDW )=21.430     E(CDIH)=25.709     E(NOE )=18.430     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1727.982        E(kin)=771.091       temperature=961.662    |
 | Etotal =956.891    grad(E)=102.918    E(BOND)=296.104    E(ANGL)=471.281    |
 | E(IMPR)=119.088    E(VDW )=23.245     E(CDIH)=27.938     E(NOE )=19.236     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1733.656        E(kin)=840.684       temperature=1048.455   |
 | Etotal =892.972    grad(E)=100.924    E(BOND)=317.744    E(ANGL)=396.259    |
 | E(IMPR)=106.997    E(VDW )=25.480     E(CDIH)=26.595     E(NOE )=19.896     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1705.351        E(kin)=840.771       temperature=1048.563   |
 | Etotal =864.580    grad(E)=96.393     E(BOND)=312.482    E(ANGL)=399.415    |
 | E(IMPR)=83.075     E(VDW )=26.858     E(CDIH)=23.905     E(NOE )=18.845     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1701.236        E(kin)=848.718       temperature=1058.474   |
 | Etotal =852.518    grad(E)=96.436     E(BOND)=262.298    E(ANGL)=415.502    |
 | E(IMPR)=113.108    E(VDW )=29.346     E(CDIH)=20.293     E(NOE )=11.971     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1699.100        E(kin)=749.451       temperature=934.674    |
 | Etotal =949.649    grad(E)=97.165     E(BOND)=287.795    E(ANGL)=498.464    |
 | E(IMPR)=80.393     E(VDW )=30.051     E(CDIH)=25.105     E(NOE )=27.840     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1716.703        E(kin)=790.501       temperature=985.869    |
 | Etotal =926.202    grad(E)=102.137    E(BOND)=307.882    E(ANGL)=417.560    |
 | E(IMPR)=128.937    E(VDW )=31.304     E(CDIH)=25.276     E(NOE )=15.243     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1709.540        E(kin)=824.536       temperature=1028.316   |
 | Etotal =885.004    grad(E)=98.454     E(BOND)=290.988    E(ANGL)=419.345    |
 | E(IMPR)=107.407    E(VDW )=31.346     E(CDIH)=22.441     E(NOE )=13.477     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1714.009        E(kin)=800.710       temperature=998.601    |
 | Etotal =913.299    grad(E)=98.380     E(BOND)=296.251    E(ANGL)=443.349    |
 | E(IMPR)=103.473    E(VDW )=28.214     E(CDIH)=25.679     E(NOE )=16.333     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1711.504        E(kin)=818.002       temperature=1020.166   |
 | Etotal =893.502    grad(E)=102.426    E(BOND)=295.334    E(ANGL)=432.828    |
 | E(IMPR)=96.689     E(VDW )=24.209     E(CDIH)=23.215     E(NOE )=21.226     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1710.025        E(kin)=841.810       temperature=1049.859   |
 | Etotal =868.215    grad(E)=101.970    E(BOND)=312.799    E(ANGL)=400.634    |
 | E(IMPR)=91.927     E(VDW )=20.497     E(CDIH)=22.412     E(NOE )=19.946     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1704.394        E(kin)=824.868       temperature=1028.730   |
 | Etotal =879.526    grad(E)=98.947     E(BOND)=302.607    E(ANGL)=433.943    |
 | E(IMPR)=83.715     E(VDW )=17.668     E(CDIH)=21.799     E(NOE )=19.794     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1717.257        E(kin)=783.844       temperature=977.566    |
 | Etotal =933.414    grad(E)=102.145    E(BOND)=312.603    E(ANGL)=456.926    |
 | E(IMPR)=105.696    E(VDW )=17.444     E(CDIH)=25.735     E(NOE )=15.010     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1717.813        E(kin)=829.005       temperature=1033.890   |
 | Etotal =888.807    grad(E)=100.282    E(BOND)=268.985    E(ANGL)=429.188    |
 | E(IMPR)=121.017    E(VDW )=18.252     E(CDIH)=28.749     E(NOE )=22.616     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1701.729        E(kin)=822.757       temperature=1026.097   |
 | Etotal =878.972    grad(E)=102.284    E(BOND)=288.342    E(ANGL)=400.014    |
 | E(IMPR)=133.158    E(VDW )=16.773     E(CDIH)=20.373     E(NOE )=20.312     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1689.668        E(kin)=786.389       temperature=980.741    |
 | Etotal =903.279    grad(E)=103.904    E(BOND)=296.778    E(ANGL)=424.288    |
 | E(IMPR)=134.708    E(VDW )=17.192     E(CDIH)=19.910     E(NOE )=10.402     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1731.333        E(kin)=799.351       temperature=996.906    |
 | Etotal =931.982    grad(E)=103.447    E(BOND)=284.773    E(ANGL)=443.248    |
 | E(IMPR)=130.325    E(VDW )=17.424     E(CDIH)=25.219     E(NOE )=30.993     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1732.815        E(kin)=812.353       temperature=1013.122   |
 | Etotal =920.462    grad(E)=105.132    E(BOND)=292.219    E(ANGL)=468.378    |
 | E(IMPR)=88.672     E(VDW )=18.724     E(CDIH)=24.367     E(NOE )=28.102     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1713.878        E(kin)=803.904       temperature=1002.585   |
 | Etotal =909.974    grad(E)=103.257    E(BOND)=328.594    E(ANGL)=386.411    |
 | E(IMPR)=137.272    E(VDW )=18.383     E(CDIH)=15.634     E(NOE )=23.678     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1685.950        E(kin)=815.397       temperature=1016.919   |
 | Etotal =870.553    grad(E)=102.169    E(BOND)=291.354    E(ANGL)=407.523    |
 | E(IMPR)=109.756    E(VDW )=20.099     E(CDIH)=19.046     E(NOE )=22.775     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1708.794        E(kin)=795.128       temperature=991.640    |
 | Etotal =913.666    grad(E)=105.291    E(BOND)=328.867    E(ANGL)=405.020    |
 | E(IMPR)=114.015    E(VDW )=19.628     E(CDIH)=22.221     E(NOE )=23.915     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1720.950        E(kin)=774.188       temperature=965.525    |
 | Etotal =946.761    grad(E)=102.955    E(BOND)=327.020    E(ANGL)=441.315    |
 | E(IMPR)=105.715    E(VDW )=17.591     E(CDIH)=30.690     E(NOE )=24.430     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1712.378        E(kin)=800.973       temperature=998.929    |
 | Etotal =911.406    grad(E)=102.420    E(BOND)=300.106    E(ANGL)=455.006    |
 | E(IMPR)=95.091     E(VDW )=16.347     E(CDIH)=21.749     E(NOE )=23.107     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1689.409        E(kin)=797.459       temperature=994.547    |
 | Etotal =891.950    grad(E)=102.594    E(BOND)=342.760    E(ANGL)=410.809    |
 | E(IMPR)=91.704     E(VDW )=16.290     E(CDIH)=19.404     E(NOE )=10.983     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1670.354        E(kin)=851.953       temperature=1062.509   |
 | Etotal =818.401    grad(E)=95.027     E(BOND)=283.905    E(ANGL)=391.568    |
 | E(IMPR)=92.680     E(VDW )=16.215     E(CDIH)=18.042     E(NOE )=15.991     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1676.472        E(kin)=790.463       temperature=985.822    |
 | Etotal =886.008    grad(E)=100.930    E(BOND)=316.232    E(ANGL)=415.854    |
 | E(IMPR)=93.179     E(VDW )=16.146     E(CDIH)=12.892     E(NOE )=31.706     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1664.887        E(kin)=860.126       temperature=1072.702   |
 | Etotal =804.760    grad(E)=97.309     E(BOND)=267.391    E(ANGL)=400.923    |
 | E(IMPR)=88.183     E(VDW )=16.194     E(CDIH)=14.784     E(NOE )=17.286     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1689.904        E(kin)=774.958       temperature=966.485    |
 | Etotal =914.945    grad(E)=102.246    E(BOND)=308.207    E(ANGL)=422.123    |
 | E(IMPR)=118.417    E(VDW )=17.573     E(CDIH)=19.435     E(NOE )=29.191     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1697.973        E(kin)=781.237       temperature=974.316    |
 | Etotal =916.736    grad(E)=108.975    E(BOND)=324.445    E(ANGL)=416.107    |
 | E(IMPR)=114.689    E(VDW )=18.969     E(CDIH)=18.142     E(NOE )=24.384     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1719.113        E(kin)=768.129       temperature=957.968    |
 | Etotal =950.985    grad(E)=107.025    E(BOND)=329.135    E(ANGL)=429.776    |
 | E(IMPR)=132.533    E(VDW )=19.632     E(CDIH)=23.686     E(NOE )=16.223     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1694.478        E(kin)=828.957       temperature=1033.829   |
 | Etotal =865.521    grad(E)=96.992     E(BOND)=314.972    E(ANGL)=376.715    |
 | E(IMPR)=111.197    E(VDW )=18.778     E(CDIH)=22.002     E(NOE )=21.858     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1723.023        E(kin)=852.728       temperature=1063.475   |
 | Etotal =870.295    grad(E)=102.284    E(BOND)=285.847    E(ANGL)=410.443    |
 | E(IMPR)=116.933    E(VDW )=18.323     E(CDIH)=19.225     E(NOE )=19.525     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1715.168        E(kin)=803.133       temperature=1001.623   |
 | Etotal =912.035    grad(E)=103.923    E(BOND)=315.316    E(ANGL)=422.153    |
 | E(IMPR)=115.870    E(VDW )=17.023     E(CDIH)=24.080     E(NOE )=17.593     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1693.945        E(kin)=808.385       temperature=1008.173   |
 | Etotal =885.559    grad(E)=104.206    E(BOND)=287.664    E(ANGL)=416.365    |
 | E(IMPR)=119.897    E(VDW )=15.857     E(CDIH)=29.493     E(NOE )=16.283     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1697.781        E(kin)=844.297       temperature=1052.960   |
 | Etotal =853.484    grad(E)=96.634     E(BOND)=264.886    E(ANGL)=394.370    |
 | E(IMPR)=139.693    E(VDW )=15.803     E(CDIH)=24.393     E(NOE )=14.339     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1685.340        E(kin)=850.886       temperature=1061.178   |
 | Etotal =834.453    grad(E)=99.423     E(BOND)=302.759    E(ANGL)=355.760    |
 | E(IMPR)=115.275    E(VDW )=16.614     E(CDIH)=29.706     E(NOE )=14.339     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1698.125        E(kin)=840.735       temperature=1048.519   |
 | Etotal =857.390    grad(E)=96.434     E(BOND)=287.391    E(ANGL)=402.680    |
 | E(IMPR)=106.519    E(VDW )=17.340     E(CDIH)=21.227     E(NOE )=22.233     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1681.141        E(kin)=813.217       temperature=1014.200   |
 | Etotal =867.923    grad(E)=97.175     E(BOND)=303.281    E(ANGL)=419.005    |
 | E(IMPR)=86.272     E(VDW )=17.651     E(CDIH)=16.515     E(NOE )=25.199     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2318.935        E(kin)=775.832       temperature=967.574    |
 | Etotal =1543.103   grad(E)=117.723    E(BOND)=316.902    E(ANGL)=435.788    |
 | E(IMPR)=132.456    E(VDW )=11.489     E(CDIH)=621.709    E(NOE )=24.760     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1555.002        E(kin)=762.902       temperature=951.449    |
 | Etotal =792.100    grad(E)=89.452     E(BOND)=228.242    E(ANGL)=387.112    |
 | E(IMPR)=81.925     E(VDW )=10.670     E(CDIH)=25.069     E(NOE )=59.082     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00153     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1558.557        E(kin)=762.902       temperature=951.449    |
 | Etotal =795.655    grad(E)=89.453     E(BOND)=228.242    E(ANGL)=387.112    |
 | E(IMPR)=81.925     E(VDW )=14.226     E(CDIH)=25.069     E(NOE )=59.082     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1523.872        E(kin)=760.092       temperature=947.945    |
 | Etotal =763.780    grad(E)=85.642     E(BOND)=226.198    E(ANGL)=314.267    |
 | E(IMPR)=95.530     E(VDW )=11.919     E(CDIH)=50.029     E(NOE )=65.837     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05327     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1527.619        E(kin)=760.092       temperature=947.945    |
 | Etotal =767.527    grad(E)=85.645     E(BOND)=226.198    E(ANGL)=314.267    |
 | E(IMPR)=95.530     E(VDW )=15.666     E(CDIH)=50.029     E(NOE )=65.837     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1468.580        E(kin)=718.186       temperature=895.682    |
 | Etotal =750.394    grad(E)=85.195     E(BOND)=205.588    E(ANGL)=358.935    |
 | E(IMPR)=82.869     E(VDW )=20.555     E(CDIH)=29.346     E(NOE )=53.101     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05374     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1475.585        E(kin)=718.186       temperature=895.682    |
 | Etotal =757.399    grad(E)=85.201     E(BOND)=205.588    E(ANGL)=358.935    |
 | E(IMPR)=82.869     E(VDW )=27.560     E(CDIH)=29.346     E(NOE )=53.101     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1383.937        E(kin)=618.852       temperature=771.798    |
 | Etotal =765.085    grad(E)=89.091     E(BOND)=248.679    E(ANGL)=351.641    |
 | E(IMPR)=79.929     E(VDW )=15.612     E(CDIH)=28.517     E(NOE )=40.706     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.964748     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1388.661        E(kin)=618.852       temperature=771.798    |
 | Etotal =769.809    grad(E)=89.098     E(BOND)=248.679    E(ANGL)=351.641    |
 | E(IMPR)=79.929     E(VDW )=20.336     E(CDIH)=28.517     E(NOE )=40.706     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1313.010        E(kin)=616.999       temperature=769.487    |
 | Etotal =696.011    grad(E)=78.908     E(BOND)=225.092    E(ANGL)=307.923    |
 | E(IMPR)=62.478     E(VDW )=18.869     E(CDIH)=9.624      E(NOE )=72.026     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02598     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1318.726        E(kin)=616.999       temperature=769.487    |
 | Etotal =701.727    grad(E)=78.907     E(BOND)=225.092    E(ANGL)=307.923    |
 | E(IMPR)=62.478     E(VDW )=24.584     E(CDIH)=9.624      E(NOE )=72.026     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1258.953        E(kin)=583.688       temperature=727.943    |
 | Etotal =675.265    grad(E)=80.991     E(BOND)=179.492    E(ANGL)=285.160    |
 | E(IMPR)=85.920     E(VDW )=39.245     E(CDIH)=21.992     E(NOE )=63.456     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03992     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1271.920        E(kin)=583.688       temperature=727.943    |
 | Etotal =688.232    grad(E)=80.999     E(BOND)=179.492    E(ANGL)=285.160    |
 | E(IMPR)=85.920     E(VDW )=52.212     E(CDIH)=21.992     E(NOE )=63.456     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1187.833        E(kin)=529.831       temperature=660.775    |
 | Etotal =658.003    grad(E)=75.284     E(BOND)=188.672    E(ANGL)=276.992    |
 | E(IMPR)=80.377     E(VDW )=24.551     E(CDIH)=18.016     E(NOE )=69.394     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01658     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1194.530        E(kin)=529.831       temperature=660.775    |
 | Etotal =664.699    grad(E)=75.294     E(BOND)=188.672    E(ANGL)=276.992    |
 | E(IMPR)=80.377     E(VDW )=31.247     E(CDIH)=18.016     E(NOE )=69.394     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1090.689        E(kin)=485.415       temperature=605.383    |
 | Etotal =605.273    grad(E)=73.627     E(BOND)=179.731    E(ANGL)=263.230    |
 | E(IMPR)=67.798     E(VDW )=24.005     E(CDIH)=5.538      E(NOE )=64.972     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00897     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1096.637        E(kin)=485.415       temperature=605.383    |
 | Etotal =611.222    grad(E)=73.642     E(BOND)=179.731    E(ANGL)=263.230    |
 | E(IMPR)=67.798     E(VDW )=29.953     E(CDIH)=5.538      E(NOE )=64.972     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1023.279        E(kin)=475.571       temperature=593.106    |
 | Etotal =547.709    grad(E)=69.096     E(BOND)=143.101    E(ANGL)=234.991    |
 | E(IMPR)=56.344     E(VDW )=30.510     E(CDIH)=8.562      E(NOE )=74.202     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.07837     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1031.254        E(kin)=475.571       temperature=593.106    |
 | Etotal =555.683    grad(E)=69.088     E(BOND)=143.101    E(ANGL)=234.991    |
 | E(IMPR)=56.344     E(VDW )=38.484     E(CDIH)=8.562      E(NOE )=74.202     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=928.449         E(kin)=384.177       temperature=479.124    |
 | Etotal =544.272    grad(E)=71.444     E(BOND)=156.602    E(ANGL)=235.762    |
 | E(IMPR)=43.862     E(VDW )=33.581     E(CDIH)=13.369     E(NOE )=61.097     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.958248     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=936.178         E(kin)=384.177       temperature=479.124    |
 | Etotal =552.001    grad(E)=71.462     E(BOND)=156.602    E(ANGL)=235.762    |
 | E(IMPR)=43.862     E(VDW )=41.309     E(CDIH)=13.369     E(NOE )=61.097     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=832.817         E(kin)=380.657       temperature=474.734    |
 | Etotal =452.160    grad(E)=65.578     E(BOND)=145.411    E(ANGL)=163.169    |
 | E(IMPR)=48.861     E(VDW )=31.176     E(CDIH)=8.895      E(NOE )=54.647     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05497     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=839.418         E(kin)=380.657       temperature=474.734    |
 | Etotal =458.761    grad(E)=65.614     E(BOND)=145.411    E(ANGL)=163.169    |
 | E(IMPR)=48.861     E(VDW )=37.778     E(CDIH)=8.895      E(NOE )=54.647     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=774.805         E(kin)=326.769       temperature=407.529    |
 | Etotal =448.035    grad(E)=66.665     E(BOND)=142.104    E(ANGL)=157.295    |
 | E(IMPR)=50.728     E(VDW )=28.534     E(CDIH)=13.377     E(NOE )=55.998     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01882     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=780.288         E(kin)=326.769       temperature=407.529    |
 | Etotal =453.519    grad(E)=66.685     E(BOND)=142.104    E(ANGL)=157.295    |
 | E(IMPR)=50.728     E(VDW )=34.017     E(CDIH)=13.377     E(NOE )=55.998     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=683.243         E(kin)=287.822       temperature=358.956    |
 | Etotal =395.420    grad(E)=61.929     E(BOND)=106.091    E(ANGL)=147.067    |
 | E(IMPR)=38.752     E(VDW )=25.451     E(CDIH)=8.165      E(NOE )=69.895     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02559     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=686.050         E(kin)=287.822       temperature=358.956    |
 | Etotal =398.228    grad(E)=61.945     E(BOND)=106.091    E(ANGL)=147.067    |
 | E(IMPR)=38.752     E(VDW )=28.258     E(CDIH)=8.165      E(NOE )=69.895     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=600.304         E(kin)=256.436       temperature=319.813    |
 | Etotal =343.869    grad(E)=56.424     E(BOND)=85.557     E(ANGL)=138.697    |
 | E(IMPR)=37.150     E(VDW )=15.952     E(CDIH)=11.033     E(NOE )=55.479     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06604     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=601.931         E(kin)=256.436       temperature=319.813    |
 | Etotal =345.495    grad(E)=56.431     E(BOND)=85.557     E(ANGL)=138.697    |
 | E(IMPR)=37.150     E(VDW )=17.578     E(CDIH)=11.033     E(NOE )=55.479     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=528.122         E(kin)=196.742       temperature=245.366    |
 | Etotal =331.380    grad(E)=56.591     E(BOND)=89.778     E(ANGL)=111.258    |
 | E(IMPR)=38.259     E(VDW )=13.465     E(CDIH)=20.737     E(NOE )=57.885     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.981464     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=528.090         E(kin)=196.742       temperature=245.366    |
 | Etotal =331.348    grad(E)=56.626     E(BOND)=89.778     E(ANGL)=111.258    |
 | E(IMPR)=38.259     E(VDW )=13.432     E(CDIH)=20.737     E(NOE )=57.885     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=440.522         E(kin)=159.824       temperature=199.324    |
 | Etotal =280.698    grad(E)=48.298     E(BOND)=77.074     E(ANGL)=93.601     |
 | E(IMPR)=24.308     E(VDW )=8.447      E(CDIH)=13.700     E(NOE )=63.567     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996621     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=439.581         E(kin)=159.824       temperature=199.324    |
 | Etotal =279.756    grad(E)=48.302     E(BOND)=77.074     E(ANGL)=93.601     |
 | E(IMPR)=24.308     E(VDW )=7.506      E(CDIH)=13.700     E(NOE )=63.567     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=352.454         E(kin)=122.098       temperature=152.274    |
 | Etotal =230.355    grad(E)=43.253     E(BOND)=51.155     E(ANGL)=75.896     |
 | E(IMPR)=24.162     E(VDW )=8.420      E(CDIH)=15.745     E(NOE )=54.977     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01516     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=350.597         E(kin)=122.098       temperature=152.274    |
 | Etotal =228.499    grad(E)=43.279     E(BOND)=51.155     E(ANGL)=75.896     |
 | E(IMPR)=24.162     E(VDW )=6.563      E(CDIH)=15.745     E(NOE )=54.977     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=265.920         E(kin)=80.371        temperature=100.234    |
 | Etotal =185.550    grad(E)=36.765     E(BOND)=32.312     E(ANGL)=61.444     |
 | E(IMPR)=17.044     E(VDW )=6.553      E(CDIH)=13.901     E(NOE )=54.296     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00234     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.904    grad(E)=3.087      E(BOND)=5.589      E(ANGL)=24.010     |
 | E(IMPR)=4.487      E(VDW )=27.239     E(CDIH)=12.856     E(NOE )=53.722     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.486    grad(E)=1.911      E(BOND)=4.841      E(ANGL)=24.009     |
 | E(IMPR)=3.559      E(VDW )=22.161     E(CDIH)=12.039     E(NOE )=55.877     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0001 -----------------------
 | Etotal =120.403    grad(E)=1.324      E(BOND)=4.389      E(ANGL)=24.017     |
 | E(IMPR)=3.526      E(VDW )=20.262     E(CDIH)=12.039     E(NOE )=56.170     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.084    grad(E)=0.906      E(BOND)=4.232      E(ANGL)=23.711     |
 | E(IMPR)=3.447      E(VDW )=19.417     E(CDIH)=12.336     E(NOE )=55.942     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.896    grad(E)=1.443      E(BOND)=4.211      E(ANGL)=22.130     |
 | E(IMPR)=3.570      E(VDW )=19.742     E(CDIH)=12.347     E(NOE )=55.897     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.427    grad(E)=1.662      E(BOND)=4.228      E(ANGL)=21.724     |
 | E(IMPR)=3.368      E(VDW )=19.235     E(CDIH)=11.884     E(NOE )=55.987     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0001 -----------------------
 | Etotal =115.062    grad(E)=1.237      E(BOND)=3.873      E(ANGL)=21.203     |
 | E(IMPR)=3.214      E(VDW )=18.438     E(CDIH)=12.013     E(NOE )=56.321     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.031    grad(E)=1.120      E(BOND)=3.574      E(ANGL)=21.328     |
 | E(IMPR)=3.215      E(VDW )=17.996     E(CDIH)=11.942     E(NOE )=55.975     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.510    grad(E)=0.656      E(BOND)=3.631      E(ANGL)=21.185     |
 | E(IMPR)=3.154      E(VDW )=17.767     E(CDIH)=12.068     E(NOE )=55.705     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.064    grad(E)=0.472      E(BOND)=3.711      E(ANGL)=20.887     |
 | E(IMPR)=3.221      E(VDW )=17.810     E(CDIH)=12.002     E(NOE )=55.434     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.804    grad(E)=0.566      E(BOND)=3.845      E(ANGL)=20.657     |
 | E(IMPR)=3.173      E(VDW )=17.805     E(CDIH)=12.054     E(NOE )=55.272     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.497    grad(E)=0.488      E(BOND)=3.741      E(ANGL)=20.593     |
 | E(IMPR)=3.122      E(VDW )=17.596     E(CDIH)=12.299     E(NOE )=55.146     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.206    grad(E)=0.663      E(BOND)=3.853      E(ANGL)=20.413     |
 | E(IMPR)=3.105      E(VDW )=17.493     E(CDIH)=12.422     E(NOE )=54.921     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.895    grad(E)=0.702      E(BOND)=3.949      E(ANGL)=20.473     |
 | E(IMPR)=3.049      E(VDW )=17.205     E(CDIH)=12.441     E(NOE )=54.777     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.727    grad(E)=0.361      E(BOND)=3.883      E(ANGL)=20.406     |
 | E(IMPR)=3.073      E(VDW )=17.203     E(CDIH)=12.603     E(NOE )=54.559     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.609    grad(E)=0.441      E(BOND)=3.786      E(ANGL)=20.263     |
 | E(IMPR)=3.066      E(VDW )=17.243     E(CDIH)=12.694     E(NOE )=54.557     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.415    grad(E)=0.510      E(BOND)=3.703      E(ANGL)=20.094     |
 | E(IMPR)=3.027      E(VDW )=17.256     E(CDIH)=12.475     E(NOE )=54.861     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.235    grad(E)=0.322      E(BOND)=3.666      E(ANGL)=19.969     |
 | E(IMPR)=2.996      E(VDW )=17.096     E(CDIH)=12.410     E(NOE )=55.098     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.127    grad(E)=0.337      E(BOND)=3.643      E(ANGL)=19.946     |
 | E(IMPR)=3.014      E(VDW )=17.004     E(CDIH)=12.406     E(NOE )=55.114     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.950    grad(E)=0.622      E(BOND)=3.720      E(ANGL)=20.130     |
 | E(IMPR)=3.084      E(VDW )=16.808     E(CDIH)=12.451     E(NOE )=54.757     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.769    grad(E)=0.391      E(BOND)=3.795      E(ANGL)=20.242     |
 | E(IMPR)=3.057      E(VDW )=16.535     E(CDIH)=12.486     E(NOE )=54.654     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.605    grad(E)=0.371      E(BOND)=3.728      E(ANGL)=20.071     |
 | E(IMPR)=3.011      E(VDW )=16.453     E(CDIH)=12.259     E(NOE )=55.083     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.460    grad(E)=0.401      E(BOND)=3.724      E(ANGL)=19.828     |
 | E(IMPR)=3.008      E(VDW )=16.311     E(CDIH)=12.140     E(NOE )=55.448     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.365    grad(E)=0.365      E(BOND)=3.708      E(ANGL)=19.795     |
 | E(IMPR)=3.026      E(VDW )=16.242     E(CDIH)=12.138     E(NOE )=55.456     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.260    grad(E)=0.354      E(BOND)=3.714      E(ANGL)=19.892     |
 | E(IMPR)=3.073      E(VDW )=16.182     E(CDIH)=12.119     E(NOE )=55.279     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.128    grad(E)=0.279      E(BOND)=3.757      E(ANGL)=19.991     |
 | E(IMPR)=3.073      E(VDW )=16.080     E(CDIH)=12.172     E(NOE )=55.055     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.009    grad(E)=0.376      E(BOND)=3.709      E(ANGL)=19.824     |
 | E(IMPR)=3.025      E(VDW )=16.087     E(CDIH)=12.150     E(NOE )=55.214     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.895    grad(E)=0.314      E(BOND)=3.707      E(ANGL)=19.695     |
 | E(IMPR)=2.946      E(VDW )=16.057     E(CDIH)=12.083     E(NOE )=55.408     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.846    grad(E)=0.215      E(BOND)=3.701      E(ANGL)=19.618     |
 | E(IMPR)=2.967      E(VDW )=16.067     E(CDIH)=12.003     E(NOE )=55.489     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.778    grad(E)=0.310      E(BOND)=3.728      E(ANGL)=19.618     |
 | E(IMPR)=2.998      E(VDW )=15.984     E(CDIH)=11.986     E(NOE )=55.465     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.701    grad(E)=0.344      E(BOND)=3.717      E(ANGL)=19.716     |
 | E(IMPR)=2.976      E(VDW )=15.752     E(CDIH)=11.884     E(NOE )=55.656     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.633    grad(E)=0.171      E(BOND)=3.669      E(ANGL)=19.636     |
 | E(IMPR)=2.939      E(VDW )=15.673     E(CDIH)=11.824     E(NOE )=55.893     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.583    grad(E)=0.274      E(BOND)=3.691      E(ANGL)=19.588     |
 | E(IMPR)=2.936      E(VDW )=15.630     E(CDIH)=11.768     E(NOE )=55.970     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.512    grad(E)=0.291      E(BOND)=3.646      E(ANGL)=19.392     |
 | E(IMPR)=2.935      E(VDW )=15.677     E(CDIH)=11.713     E(NOE )=56.150     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.461    grad(E)=0.255      E(BOND)=3.608      E(ANGL)=19.348     |
 | E(IMPR)=2.918      E(VDW )=15.632     E(CDIH)=11.683     E(NOE )=56.273     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.421    grad(E)=0.176      E(BOND)=3.624      E(ANGL)=19.511     |
 | E(IMPR)=2.895      E(VDW )=15.552     E(CDIH)=11.625     E(NOE )=56.215     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.382    grad(E)=0.249      E(BOND)=3.630      E(ANGL)=19.428     |
 | E(IMPR)=2.924      E(VDW )=15.520     E(CDIH)=11.703     E(NOE )=56.178     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.310    grad(E)=0.246      E(BOND)=3.620      E(ANGL)=19.364     |
 | E(IMPR)=2.891      E(VDW )=15.430     E(CDIH)=11.758     E(NOE )=56.247     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.267    grad(E)=0.242      E(BOND)=3.611      E(ANGL)=19.377     |
 | E(IMPR)=2.892      E(VDW )=15.310     E(CDIH)=11.753     E(NOE )=56.325     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.213    grad(E)=0.310      E(BOND)=3.621      E(ANGL)=19.338     |
 | E(IMPR)=2.922      E(VDW )=15.329     E(CDIH)=11.765     E(NOE )=56.238     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.081 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.081  E(NOE)=  41.563

 NOEPRI: RMS diff. =   0.083,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.083,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.830615E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.498  Energy=    0.013 C=    1.000 Equil=  -70.065 Delta=   -6.567
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.069  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.693
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.837
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.83662     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.364846E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.506
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.505944     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.366
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.366273     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_53.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_53.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    54.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.166486675E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.29148     -0.07755      0.07843
         ang. mom. [amu A/ps]  :  11924.12651 -14656.18558  71157.47001
         kin. ener. [Kcal/mol] :      3.12215
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1518.583        E(kin)=739.055       temperature=921.709    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1942.602        E(kin)=787.402       temperature=982.005    |
 | Etotal =1155.200   grad(E)=59.108     E(BOND)=241.332    E(ANGL)=347.631    |
 | E(IMPR)=77.504     E(VDW )=10.714     E(CDIH)=167.277    E(NOE )=310.742    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1960.394        E(kin)=829.073       temperature=1033.974   |
 | Etotal =1131.321   grad(E)=57.791     E(BOND)=214.567    E(ANGL)=372.423    |
 | E(IMPR)=102.813    E(VDW )=14.889     E(CDIH)=132.387    E(NOE )=294.241    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1834.591        E(kin)=846.443       temperature=1055.637   |
 | Etotal =988.149    grad(E)=59.662     E(BOND)=218.426    E(ANGL)=332.613    |
 | E(IMPR)=92.248     E(VDW )=14.817     E(CDIH)=105.210    E(NOE )=224.836    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1798.292        E(kin)=781.345       temperature=974.450    |
 | Etotal =1016.947   grad(E)=60.020     E(BOND)=237.587    E(ANGL)=383.027    |
 | E(IMPR)=88.570     E(VDW )=15.889     E(CDIH)=92.599     E(NOE )=199.275    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1803.194        E(kin)=830.423       temperature=1035.658   |
 | Etotal =972.771    grad(E)=57.433     E(BOND)=197.771    E(ANGL)=362.860    |
 | E(IMPR)=103.347    E(VDW )=17.008     E(CDIH)=98.068     E(NOE )=193.717    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1727.493        E(kin)=790.632       temperature=986.033    |
 | Etotal =936.861    grad(E)=55.939     E(BOND)=185.796    E(ANGL)=351.014    |
 | E(IMPR)=70.603     E(VDW )=19.658     E(CDIH)=99.961     E(NOE )=209.829    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1726.180        E(kin)=812.239       temperature=1012.979   |
 | Etotal =913.941    grad(E)=58.012     E(BOND)=200.281    E(ANGL)=343.238    |
 | E(IMPR)=82.212     E(VDW )=23.178     E(CDIH)=84.053     E(NOE )=180.979    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1692.113        E(kin)=762.534       temperature=950.990    |
 | Etotal =929.579    grad(E)=58.770     E(BOND)=222.937    E(ANGL)=358.097    |
 | E(IMPR)=76.490     E(VDW )=22.393     E(CDIH)=68.056     E(NOE )=181.607    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1709.375        E(kin)=784.230       temperature=978.048    |
 | Etotal =925.145    grad(E)=55.595     E(BOND)=205.640    E(ANGL)=387.325    |
 | E(IMPR)=83.650     E(VDW )=25.635     E(CDIH)=76.792     E(NOE )=146.104    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1790.527        E(kin)=829.092       temperature=1033.997   |
 | Etotal =961.436    grad(E)=56.768     E(BOND)=215.708    E(ANGL)=380.774    |
 | E(IMPR)=107.908    E(VDW )=26.853     E(CDIH)=92.211     E(NOE )=137.981    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1755.308        E(kin)=811.094       temperature=1011.552   |
 | Etotal =944.214    grad(E)=55.015     E(BOND)=204.851    E(ANGL)=391.391    |
 | E(IMPR)=112.174    E(VDW )=22.693     E(CDIH)=90.264     E(NOE )=122.840    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1724.782        E(kin)=810.487       temperature=1010.795   |
 | Etotal =914.294    grad(E)=54.534     E(BOND)=184.775    E(ANGL)=374.487    |
 | E(IMPR)=101.529    E(VDW )=22.798     E(CDIH)=101.218    E(NOE )=129.487    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1684.255        E(kin)=807.999       temperature=1007.692   |
 | Etotal =876.256    grad(E)=55.389     E(BOND)=212.232    E(ANGL)=327.361    |
 | E(IMPR)=90.409     E(VDW )=22.895     E(CDIH)=114.773    E(NOE )=108.585    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1677.605        E(kin)=808.028       temperature=1007.727   |
 | Etotal =869.577    grad(E)=56.069     E(BOND)=184.932    E(ANGL)=349.305    |
 | E(IMPR)=81.270     E(VDW )=20.322     E(CDIH)=102.974    E(NOE )=130.774    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1596.422        E(kin)=808.394       temperature=1008.184   |
 | Etotal =788.028    grad(E)=52.250     E(BOND)=167.089    E(ANGL)=327.401    |
 | E(IMPR)=71.664     E(VDW )=20.364     E(CDIH)=99.754     E(NOE )=101.757    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1564.686        E(kin)=817.793       temperature=1019.906   |
 | Etotal =746.893    grad(E)=54.070     E(BOND)=191.232    E(ANGL)=334.230    |
 | E(IMPR)=88.891     E(VDW )=19.488     E(CDIH)=91.013     E(NOE )=22.040     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1562.749        E(kin)=818.532       temperature=1020.828   |
 | Etotal =744.217    grad(E)=52.555     E(BOND)=187.919    E(ANGL)=320.488    |
 | E(IMPR)=84.756     E(VDW )=22.488     E(CDIH)=93.807     E(NOE )=34.759     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1583.793        E(kin)=795.288       temperature=991.839    |
 | Etotal =788.505    grad(E)=54.216     E(BOND)=188.970    E(ANGL)=347.111    |
 | E(IMPR)=87.612     E(VDW )=28.061     E(CDIH)=104.723    E(NOE )=32.028     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1600.960        E(kin)=771.394       temperature=962.040    |
 | Etotal =829.566    grad(E)=56.286     E(BOND)=212.587    E(ANGL)=335.407    |
 | E(IMPR)=103.024    E(VDW )=31.310     E(CDIH)=106.507    E(NOE )=40.730     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1591.116        E(kin)=722.319       temperature=900.836    |
 | Etotal =868.797    grad(E)=57.625     E(BOND)=217.819    E(ANGL)=395.345    |
 | E(IMPR)=88.045     E(VDW )=32.366     E(CDIH)=104.054    E(NOE )=31.168     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1563.788        E(kin)=818.060       temperature=1020.240   |
 | Etotal =745.728    grad(E)=52.804     E(BOND)=167.496    E(ANGL)=330.408    |
 | E(IMPR)=109.585    E(VDW )=32.188     E(CDIH)=76.390     E(NOE )=29.661     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1627.157        E(kin)=807.421       temperature=1006.971   |
 | Etotal =819.736    grad(E)=53.673     E(BOND)=187.035    E(ANGL)=374.868    |
 | E(IMPR)=125.164    E(VDW )=35.566     E(CDIH)=69.805     E(NOE )=27.298     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1623.631        E(kin)=789.320       temperature=984.397    |
 | Etotal =834.311    grad(E)=55.343     E(BOND)=181.545    E(ANGL)=384.760    |
 | E(IMPR)=106.717    E(VDW )=37.780     E(CDIH)=78.418     E(NOE )=45.092     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1660.418        E(kin)=832.388       temperature=1038.109   |
 | Etotal =828.030    grad(E)=54.767     E(BOND)=189.176    E(ANGL)=380.068    |
 | E(IMPR)=89.021     E(VDW )=33.946     E(CDIH)=92.266     E(NOE )=43.553     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1573.649        E(kin)=859.623       temperature=1072.074   |
 | Etotal =714.026    grad(E)=53.233     E(BOND)=164.747    E(ANGL)=299.358    |
 | E(IMPR)=86.083     E(VDW )=31.498     E(CDIH)=80.338     E(NOE )=52.002     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1603.439        E(kin)=799.106       temperature=996.601    |
 | Etotal =804.334    grad(E)=54.604     E(BOND)=215.296    E(ANGL)=344.540    |
 | E(IMPR)=87.932     E(VDW )=32.642     E(CDIH)=84.202     E(NOE )=39.722     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1588.158        E(kin)=797.698       temperature=994.845    |
 | Etotal =790.460    grad(E)=56.824     E(BOND)=210.455    E(ANGL)=375.147    |
 | E(IMPR)=80.769     E(VDW )=30.526     E(CDIH)=76.711     E(NOE )=16.852     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1545.051        E(kin)=793.194       temperature=989.227    |
 | Etotal =751.857    grad(E)=56.558     E(BOND)=214.196    E(ANGL)=337.175    |
 | E(IMPR)=83.702     E(VDW )=29.856     E(CDIH)=68.130     E(NOE )=18.798     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1590.657        E(kin)=840.840       temperature=1048.650   |
 | Etotal =749.817    grad(E)=56.244     E(BOND)=183.353    E(ANGL)=341.420    |
 | E(IMPR)=81.007     E(VDW )=29.811     E(CDIH)=57.239     E(NOE )=56.987     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1602.181        E(kin)=850.810       temperature=1061.083   |
 | Etotal =751.371    grad(E)=55.871     E(BOND)=198.360    E(ANGL)=366.136    |
 | E(IMPR)=77.045     E(VDW )=30.679     E(CDIH)=37.089     E(NOE )=42.062     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1542.027        E(kin)=823.370       temperature=1026.862   |
 | Etotal =718.657    grad(E)=55.281     E(BOND)=208.333    E(ANGL)=321.821    |
 | E(IMPR)=71.062     E(VDW )=29.410     E(CDIH)=46.549     E(NOE )=41.483     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1547.826        E(kin)=806.007       temperature=1005.207   |
 | Etotal =741.819    grad(E)=55.502     E(BOND)=190.974    E(ANGL)=335.751    |
 | E(IMPR)=109.147    E(VDW )=30.266     E(CDIH)=43.543     E(NOE )=32.138     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1533.276        E(kin)=803.245       temperature=1001.763   |
 | Etotal =730.031    grad(E)=55.337     E(BOND)=173.877    E(ANGL)=361.918    |
 | E(IMPR)=111.271    E(VDW )=30.329     E(CDIH)=37.848     E(NOE )=14.788     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1571.592        E(kin)=784.529       temperature=978.421    |
 | Etotal =787.063    grad(E)=56.773     E(BOND)=210.063    E(ANGL)=365.940    |
 | E(IMPR)=109.876    E(VDW )=29.331     E(CDIH)=39.845     E(NOE )=32.009     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1555.377        E(kin)=797.786       temperature=994.955    |
 | Etotal =757.591    grad(E)=56.885     E(BOND)=210.577    E(ANGL)=354.248    |
 | E(IMPR)=79.206     E(VDW )=31.469     E(CDIH)=53.171     E(NOE )=28.921     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1545.438        E(kin)=795.116       temperature=991.625    |
 | Etotal =750.322    grad(E)=57.300     E(BOND)=217.048    E(ANGL)=343.241    |
 | E(IMPR)=85.910     E(VDW )=30.200     E(CDIH)=55.205     E(NOE )=18.719     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1545.066        E(kin)=775.158       temperature=966.734    |
 | Etotal =769.908    grad(E)=58.089     E(BOND)=209.761    E(ANGL)=386.369    |
 | E(IMPR)=82.249     E(VDW )=27.693     E(CDIH)=47.913     E(NOE )=15.923     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1534.613        E(kin)=844.247       temperature=1052.898   |
 | Etotal =690.366    grad(E)=54.933     E(BOND)=206.031    E(ANGL)=336.285    |
 | E(IMPR)=64.692     E(VDW )=24.036     E(CDIH)=46.096     E(NOE )=13.226     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1556.926        E(kin)=751.666       temperature=937.436    |
 | Etotal =805.260    grad(E)=57.568     E(BOND)=223.915    E(ANGL)=397.291    |
 | E(IMPR)=81.776     E(VDW )=22.850     E(CDIH)=49.376     E(NOE )=30.052     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1537.151        E(kin)=755.803       temperature=942.596    |
 | Etotal =781.348    grad(E)=59.930     E(BOND)=199.728    E(ANGL)=395.355    |
 | E(IMPR)=80.315     E(VDW )=25.502     E(CDIH)=43.921     E(NOE )=36.527     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1613.958        E(kin)=805.488       temperature=1004.560   |
 | Etotal =808.470    grad(E)=58.317     E(BOND)=236.697    E(ANGL)=384.616    |
 | E(IMPR)=95.240     E(VDW )=26.511     E(CDIH)=47.612     E(NOE )=17.794     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1577.207        E(kin)=823.968       temperature=1027.608   |
 | Etotal =753.239    grad(E)=56.238     E(BOND)=220.472    E(ANGL)=336.386    |
 | E(IMPR)=105.426    E(VDW )=25.591     E(CDIH)=39.565     E(NOE )=25.799     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1570.716        E(kin)=795.994       temperature=992.719    |
 | Etotal =774.723    grad(E)=57.343     E(BOND)=223.804    E(ANGL)=374.649    |
 | E(IMPR)=93.901     E(VDW )=26.689     E(CDIH)=39.550     E(NOE )=16.129     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1578.778        E(kin)=853.716       temperature=1064.707   |
 | Etotal =725.062    grad(E)=52.355     E(BOND)=194.272    E(ANGL)=330.110    |
 | E(IMPR)=98.568     E(VDW )=29.437     E(CDIH)=49.676     E(NOE )=22.999     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1547.688        E(kin)=796.489       temperature=993.336    |
 | Etotal =751.199    grad(E)=58.295     E(BOND)=220.455    E(ANGL)=373.167    |
 | E(IMPR)=73.504     E(VDW )=28.514     E(CDIH)=39.304     E(NOE )=16.254     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1581.229        E(kin)=782.360       temperature=975.716    |
 | Etotal =798.869    grad(E)=58.763     E(BOND)=213.795    E(ANGL)=374.900    |
 | E(IMPR)=109.903    E(VDW )=29.317     E(CDIH)=45.450     E(NOE )=25.504     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1596.278        E(kin)=811.218       temperature=1011.706   |
 | Etotal =785.060    grad(E)=57.175     E(BOND)=202.773    E(ANGL)=385.810    |
 | E(IMPR)=95.588     E(VDW )=28.016     E(CDIH)=44.561     E(NOE )=28.312     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1585.539        E(kin)=824.454       temperature=1028.214   |
 | Etotal =761.085    grad(E)=57.214     E(BOND)=217.990    E(ANGL)=357.814    |
 | E(IMPR)=105.822    E(VDW )=27.234     E(CDIH)=39.661     E(NOE )=12.565     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1553.599        E(kin)=806.030       temperature=1005.235   |
 | Etotal =747.570    grad(E)=60.862     E(BOND)=242.460    E(ANGL)=329.538    |
 | E(IMPR)=76.384     E(VDW )=24.113     E(CDIH)=48.938     E(NOE )=26.137     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1577.553        E(kin)=767.271       temperature=956.898    |
 | Etotal =810.282    grad(E)=59.141     E(BOND)=218.243    E(ANGL)=384.664    |
 | E(IMPR)=104.973    E(VDW )=25.312     E(CDIH)=51.287     E(NOE )=25.803     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1546.919        E(kin)=809.375       temperature=1009.407   |
 | Etotal =737.545    grad(E)=57.219     E(BOND)=212.131    E(ANGL)=357.987    |
 | E(IMPR)=72.424     E(VDW )=24.947     E(CDIH)=46.876     E(NOE )=23.180     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1601.373        E(kin)=756.776       temperature=943.809    |
 | Etotal =844.597    grad(E)=60.305     E(BOND)=222.586    E(ANGL)=418.798    |
 | E(IMPR)=105.266    E(VDW )=25.985     E(CDIH)=65.223     E(NOE )=6.740      |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1636.152        E(kin)=794.166       temperature=990.440    |
 | Etotal =841.986    grad(E)=60.325     E(BOND)=230.132    E(ANGL)=375.817    |
 | E(IMPR)=115.066    E(VDW )=24.424     E(CDIH)=63.199     E(NOE )=33.347     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1617.256        E(kin)=778.829       temperature=971.312    |
 | Etotal =838.427    grad(E)=60.523     E(BOND)=213.177    E(ANGL)=403.061    |
 | E(IMPR)=123.322    E(VDW )=23.154     E(CDIH)=52.476     E(NOE )=23.238     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1562.425        E(kin)=805.186       temperature=1004.184   |
 | Etotal =757.238    grad(E)=57.739     E(BOND)=199.401    E(ANGL)=378.760    |
 | E(IMPR)=82.148     E(VDW )=22.469     E(CDIH)=49.468     E(NOE )=24.993     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1634.120        E(kin)=819.953       temperature=1022.600   |
 | Etotal =814.167    grad(E)=61.733     E(BOND)=274.926    E(ANGL)=344.909    |
 | E(IMPR)=83.881     E(VDW )=22.152     E(CDIH)=56.392     E(NOE )=31.906     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1583.554        E(kin)=822.251       temperature=1025.466   |
 | Etotal =761.303    grad(E)=57.530     E(BOND)=223.098    E(ANGL)=381.420    |
 | E(IMPR)=80.342     E(VDW )=21.729     E(CDIH)=43.557     E(NOE )=11.158     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1566.207        E(kin)=798.495       temperature=995.838    |
 | Etotal =767.712    grad(E)=57.631     E(BOND)=210.721    E(ANGL)=379.823    |
 | E(IMPR)=81.963     E(VDW )=19.067     E(CDIH)=39.015     E(NOE )=37.123     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1567.607        E(kin)=811.181       temperature=1011.661   |
 | Etotal =756.425    grad(E)=54.697     E(BOND)=207.757    E(ANGL)=366.645    |
 | E(IMPR)=93.242     E(VDW )=18.318     E(CDIH)=45.310     E(NOE )=25.154     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1602.787        E(kin)=833.039       temperature=1038.921   |
 | Etotal =769.748    grad(E)=58.682     E(BOND)=228.270    E(ANGL)=379.989    |
 | E(IMPR)=73.343     E(VDW )=20.426     E(CDIH)=36.984     E(NOE )=30.736     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1584.890        E(kin)=801.040       temperature=999.013    |
 | Etotal =783.850    grad(E)=57.409     E(BOND)=193.761    E(ANGL)=424.757    |
 | E(IMPR)=98.176     E(VDW )=19.873     E(CDIH)=32.054     E(NOE )=15.229     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1577.201        E(kin)=775.921       temperature=967.685    |
 | Etotal =801.280    grad(E)=58.322     E(BOND)=216.432    E(ANGL)=413.924    |
 | E(IMPR)=87.075     E(VDW )=20.415     E(CDIH)=36.756     E(NOE )=26.679     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1571.760        E(kin)=792.920       temperature=988.886    |
 | Etotal =778.840    grad(E)=59.699     E(BOND)=238.987    E(ANGL)=387.709    |
 | E(IMPR)=81.858     E(VDW )=19.028     E(CDIH)=32.759     E(NOE )=18.499     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1599.150        E(kin)=791.153       temperature=986.682    |
 | Etotal =807.997    grad(E)=59.646     E(BOND)=223.268    E(ANGL)=388.980    |
 | E(IMPR)=103.738    E(VDW )=21.374     E(CDIH)=42.308     E(NOE )=28.328     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1594.326        E(kin)=780.452       temperature=973.337    |
 | Etotal =813.873    grad(E)=60.426     E(BOND)=245.820    E(ANGL)=367.798    |
 | E(IMPR)=100.262    E(VDW )=22.100     E(CDIH)=54.007     E(NOE )=23.888     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1623.050        E(kin)=793.585       temperature=989.716    |
 | Etotal =829.465    grad(E)=57.579     E(BOND)=213.930    E(ANGL)=412.736    |
 | E(IMPR)=101.957    E(VDW )=22.948     E(CDIH)=47.390     E(NOE )=30.504     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1621.665        E(kin)=840.336       temperature=1048.020   |
 | Etotal =781.329    grad(E)=58.094     E(BOND)=201.038    E(ANGL)=380.922    |
 | E(IMPR)=105.599    E(VDW )=23.163     E(CDIH)=43.280     E(NOE )=27.327     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1576.483        E(kin)=837.814       temperature=1044.875   |
 | Etotal =738.669    grad(E)=57.726     E(BOND)=198.862    E(ANGL)=385.110    |
 | E(IMPR)=73.019     E(VDW )=21.627     E(CDIH)=34.176     E(NOE )=25.875     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1594.774        E(kin)=823.653       temperature=1027.214   |
 | Etotal =771.121    grad(E)=58.575     E(BOND)=211.524    E(ANGL)=369.547    |
 | E(IMPR)=96.719     E(VDW )=19.495     E(CDIH)=40.773     E(NOE )=33.064     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1596.782        E(kin)=819.786       temperature=1022.392   |
 | Etotal =776.995    grad(E)=57.842     E(BOND)=218.738    E(ANGL)=382.567    |
 | E(IMPR)=101.797    E(VDW )=18.825     E(CDIH)=38.151     E(NOE )=16.917     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1560.741        E(kin)=760.720       temperature=948.728    |
 | Etotal =800.021    grad(E)=59.784     E(BOND)=267.290    E(ANGL)=377.489    |
 | E(IMPR)=77.728     E(VDW )=17.047     E(CDIH)=35.971     E(NOE )=24.497     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1584.118        E(kin)=802.369       temperature=1000.670   |
 | Etotal =781.749    grad(E)=56.579     E(BOND)=227.793    E(ANGL)=394.388    |
 | E(IMPR)=72.552     E(VDW )=18.698     E(CDIH)=43.427     E(NOE )=24.891     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1603.445        E(kin)=848.609       temperature=1058.338   |
 | Etotal =754.837    grad(E)=56.736     E(BOND)=210.149    E(ANGL)=358.191    |
 | E(IMPR)=85.357     E(VDW )=22.576     E(CDIH)=42.217     E(NOE )=36.347     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1615.526        E(kin)=793.589       temperature=989.720    |
 | Etotal =821.937    grad(E)=61.380     E(BOND)=260.674    E(ANGL)=378.271    |
 | E(IMPR)=98.421     E(VDW )=21.638     E(CDIH)=30.153     E(NOE )=32.780     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1616.446        E(kin)=807.026       temperature=1006.478   |
 | Etotal =809.420    grad(E)=59.491     E(BOND)=228.272    E(ANGL)=403.754    |
 | E(IMPR)=97.799     E(VDW )=20.645     E(CDIH)=37.790     E(NOE )=21.160     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1637.408        E(kin)=793.454       temperature=989.552    |
 | Etotal =843.954    grad(E)=61.073     E(BOND)=193.309    E(ANGL)=460.392    |
 | E(IMPR)=100.975    E(VDW )=19.971     E(CDIH)=41.638     E(NOE )=27.669     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1604.242        E(kin)=838.005       temperature=1045.113   |
 | Etotal =766.237    grad(E)=59.855     E(BOND)=224.057    E(ANGL)=358.975    |
 | E(IMPR)=89.155     E(VDW )=19.436     E(CDIH)=48.436     E(NOE )=26.179     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1615.012        E(kin)=825.052       temperature=1028.959   |
 | Etotal =789.960    grad(E)=61.032     E(BOND)=254.172    E(ANGL)=360.216    |
 | E(IMPR)=73.869     E(VDW )=20.439     E(CDIH)=53.488     E(NOE )=27.776     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1630.774        E(kin)=821.530       temperature=1024.567   |
 | Etotal =809.244    grad(E)=59.342     E(BOND)=239.963    E(ANGL)=384.601    |
 | E(IMPR)=80.579     E(VDW )=21.471     E(CDIH)=57.216     E(NOE )=25.414     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1650.122        E(kin)=769.480       temperature=959.653    |
 | Etotal =880.642    grad(E)=64.028     E(BOND)=283.183    E(ANGL)=389.403    |
 | E(IMPR)=103.424    E(VDW )=21.714     E(CDIH)=47.368     E(NOE )=35.550     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1605.736        E(kin)=786.312       temperature=980.645    |
 | Etotal =819.424    grad(E)=61.817     E(BOND)=256.307    E(ANGL)=407.690    |
 | E(IMPR)=64.752     E(VDW )=24.216     E(CDIH)=36.356     E(NOE )=30.104     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1630.012        E(kin)=796.714       temperature=993.617    |
 | Etotal =833.299    grad(E)=60.414     E(BOND)=242.969    E(ANGL)=392.232    |
 | E(IMPR)=95.152     E(VDW )=25.432     E(CDIH)=52.142     E(NOE )=25.372     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1603.794        E(kin)=820.630       temperature=1023.444   |
 | Etotal =783.164    grad(E)=58.102     E(BOND)=245.321    E(ANGL)=375.320    |
 | E(IMPR)=74.094     E(VDW )=23.171     E(CDIH)=44.985     E(NOE )=20.272     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1620.672        E(kin)=775.462       temperature=967.113    |
 | Etotal =845.211    grad(E)=65.262     E(BOND)=278.586    E(ANGL)=400.831    |
 | E(IMPR)=72.896     E(VDW )=23.129     E(CDIH)=45.564     E(NOE )=24.204     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1654.806        E(kin)=816.623       temperature=1018.447   |
 | Etotal =838.183    grad(E)=61.889     E(BOND)=239.825    E(ANGL)=390.692    |
 | E(IMPR)=83.973     E(VDW )=25.245     E(CDIH)=58.135     E(NOE )=40.312     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1624.160        E(kin)=797.509       temperature=994.609    |
 | Etotal =826.651    grad(E)=63.478     E(BOND)=255.050    E(ANGL)=402.176    |
 | E(IMPR)=81.086     E(VDW )=24.850     E(CDIH)=37.411     E(NOE )=26.078     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1601.138        E(kin)=816.017       temperature=1017.692   |
 | Etotal =785.121    grad(E)=60.729     E(BOND)=221.484    E(ANGL)=400.984    |
 | E(IMPR)=93.426     E(VDW )=23.186     E(CDIH)=29.238     E(NOE )=16.802     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1587.890        E(kin)=809.286       temperature=1009.297   |
 | Etotal =778.604    grad(E)=58.014     E(BOND)=261.645    E(ANGL)=354.765    |
 | E(IMPR)=81.097     E(VDW )=21.680     E(CDIH)=35.667     E(NOE )=23.749     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1641.107        E(kin)=774.460       temperature=965.864    |
 | Etotal =866.647    grad(E)=66.759     E(BOND)=279.295    E(ANGL)=428.489    |
 | E(IMPR)=73.008     E(VDW )=21.708     E(CDIH)=36.989     E(NOE )=27.157     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1608.113        E(kin)=830.967       temperature=1036.336   |
 | Etotal =777.146    grad(E)=60.457     E(BOND)=236.631    E(ANGL)=377.014    |
 | E(IMPR)=85.154     E(VDW )=25.222     E(CDIH)=38.026     E(NOE )=15.098     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1597.606        E(kin)=821.710       temperature=1024.792   |
 | Etotal =775.896    grad(E)=60.000     E(BOND)=222.724    E(ANGL)=388.167    |
 | E(IMPR)=74.493     E(VDW )=25.932     E(CDIH)=48.243     E(NOE )=16.338     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1614.170        E(kin)=811.017       temperature=1011.456   |
 | Etotal =803.153    grad(E)=60.800     E(BOND)=232.401    E(ANGL)=395.438    |
 | E(IMPR)=75.971     E(VDW )=27.430     E(CDIH)=49.660     E(NOE )=22.253     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1615.193        E(kin)=779.671       temperature=972.363    |
 | Etotal =835.522    grad(E)=63.927     E(BOND)=256.764    E(ANGL)=404.286    |
 | E(IMPR)=79.678     E(VDW )=28.785     E(CDIH)=53.184     E(NOE )=12.825     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1644.635        E(kin)=805.105       temperature=1004.082   |
 | Etotal =839.531    grad(E)=64.724     E(BOND)=273.203    E(ANGL)=375.578    |
 | E(IMPR)=85.215     E(VDW )=28.112     E(CDIH)=66.288     E(NOE )=11.134     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1662.922        E(kin)=825.401       temperature=1029.394   |
 | Etotal =837.521    grad(E)=64.361     E(BOND)=260.231    E(ANGL)=406.993    |
 | E(IMPR)=75.140     E(VDW )=29.742     E(CDIH)=50.990     E(NOE )=14.425     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1645.068        E(kin)=805.264       temperature=1004.281   |
 | Etotal =839.803    grad(E)=65.306     E(BOND)=249.427    E(ANGL)=414.239    |
 | E(IMPR)=85.029     E(VDW )=30.660     E(CDIH)=43.371     E(NOE )=17.077     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1644.262        E(kin)=836.062       temperature=1042.690   |
 | Etotal =808.200    grad(E)=62.486     E(BOND)=210.463    E(ANGL)=426.720    |
 | E(IMPR)=64.589     E(VDW )=31.776     E(CDIH)=47.866     E(NOE )=26.787     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1652.044        E(kin)=788.886       temperature=983.855    |
 | Etotal =863.157    grad(E)=63.444     E(BOND)=261.453    E(ANGL)=407.296    |
 | E(IMPR)=95.542     E(VDW )=32.245     E(CDIH)=48.111     E(NOE )=18.511     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1637.100        E(kin)=853.785       temperature=1064.794   |
 | Etotal =783.315    grad(E)=61.472     E(BOND)=215.578    E(ANGL)=398.600    |
 | E(IMPR)=88.496     E(VDW )=30.407     E(CDIH)=37.390     E(NOE )=12.843     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1621.811        E(kin)=776.326       temperature=968.191    |
 | Etotal =845.485    grad(E)=66.446     E(BOND)=286.802    E(ANGL)=402.997    |
 | E(IMPR)=72.882     E(VDW )=31.393     E(CDIH)=39.093     E(NOE )=12.318     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1594.830        E(kin)=799.713       temperature=997.357    |
 | Etotal =795.117    grad(E)=61.584     E(BOND)=229.516    E(ANGL)=390.987    |
 | E(IMPR)=84.269     E(VDW )=31.645     E(CDIH)=36.568     E(NOE )=22.133     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1618.399        E(kin)=789.512       temperature=984.636    |
 | Etotal =828.887    grad(E)=64.334     E(BOND)=253.958    E(ANGL)=408.696    |
 | E(IMPR)=65.952     E(VDW )=30.762     E(CDIH)=37.702     E(NOE )=31.817     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1611.922        E(kin)=807.820       temperature=1007.468   |
 | Etotal =804.102    grad(E)=63.555     E(BOND)=256.610    E(ANGL)=353.253    |
 | E(IMPR)=92.769     E(VDW )=29.622     E(CDIH)=38.151     E(NOE )=33.697     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1641.488        E(kin)=776.594       temperature=968.525    |
 | Etotal =864.894    grad(E)=64.167     E(BOND)=247.591    E(ANGL)=424.749    |
 | E(IMPR)=104.437    E(VDW )=25.889     E(CDIH)=38.266     E(NOE )=23.961     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1625.538        E(kin)=851.813       temperature=1062.334   |
 | Etotal =773.725    grad(E)=62.438     E(BOND)=247.646    E(ANGL)=355.966    |
 | E(IMPR)=79.929     E(VDW )=22.942     E(CDIH)=42.387     E(NOE )=24.855     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1592.308        E(kin)=827.182       temperature=1031.616   |
 | Etotal =765.125    grad(E)=61.290     E(BOND)=227.127    E(ANGL)=370.683    |
 | E(IMPR)=77.964     E(VDW )=19.600     E(CDIH)=35.597     E(NOE )=34.154     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1602.253        E(kin)=736.374       temperature=918.365    |
 | Etotal =865.879    grad(E)=65.045     E(BOND)=268.697    E(ANGL)=430.700    |
 | E(IMPR)=86.651     E(VDW )=16.759     E(CDIH)=33.804     E(NOE )=29.268     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1571.664        E(kin)=795.631       temperature=992.266    |
 | Etotal =776.034    grad(E)=64.277     E(BOND)=245.662    E(ANGL)=378.503    |
 | E(IMPR)=73.739     E(VDW )=16.530     E(CDIH)=27.756     E(NOE )=33.845     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1584.780        E(kin)=791.930       temperature=987.651    |
 | Etotal =792.850    grad(E)=63.052     E(BOND)=235.894    E(ANGL)=397.697    |
 | E(IMPR)=80.888     E(VDW )=15.458     E(CDIH)=33.584     E(NOE )=29.330     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1623.363        E(kin)=798.168       temperature=995.431    |
 | Etotal =825.195    grad(E)=65.096     E(BOND)=269.582    E(ANGL)=395.530    |
 | E(IMPR)=80.193     E(VDW )=13.935     E(CDIH)=49.315     E(NOE )=16.639     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1630.420        E(kin)=810.528       temperature=1010.846   |
 | Etotal =819.892    grad(E)=64.124     E(BOND)=247.954    E(ANGL)=387.518    |
 | E(IMPR)=99.393     E(VDW )=14.862     E(CDIH)=57.147     E(NOE )=13.017     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1606.313        E(kin)=829.923       temperature=1035.034   |
 | Etotal =776.390    grad(E)=64.111     E(BOND)=266.437    E(ANGL)=368.545    |
 | E(IMPR)=60.896     E(VDW )=15.700     E(CDIH)=47.528     E(NOE )=17.283     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1599.097        E(kin)=772.187       temperature=963.029    |
 | Etotal =826.910    grad(E)=65.857     E(BOND)=273.633    E(ANGL)=386.192    |
 | E(IMPR)=97.360     E(VDW )=17.224     E(CDIH)=35.369     E(NOE )=17.133     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1575.449        E(kin)=864.743       temperature=1078.460   |
 | Etotal =710.705    grad(E)=60.889     E(BOND)=217.192    E(ANGL)=353.620    |
 | E(IMPR)=78.036     E(VDW )=17.188     E(CDIH)=30.460     E(NOE )=14.209     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1589.851        E(kin)=819.989       temperature=1022.645   |
 | Etotal =769.862    grad(E)=65.129     E(BOND)=253.865    E(ANGL)=354.138    |
 | E(IMPR)=87.294     E(VDW )=19.055     E(CDIH)=38.017     E(NOE )=17.492     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1582.655        E(kin)=771.226       temperature=961.831    |
 | Etotal =811.428    grad(E)=65.028     E(BOND)=236.022    E(ANGL)=423.315    |
 | E(IMPR)=71.839     E(VDW )=21.584     E(CDIH)=44.720     E(NOE )=13.948     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1573.115        E(kin)=813.050       temperature=1013.991   |
 | Etotal =760.065    grad(E)=64.078     E(BOND)=269.338    E(ANGL)=338.330    |
 | E(IMPR)=74.583     E(VDW )=20.767     E(CDIH)=34.739     E(NOE )=22.308     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1584.718        E(kin)=804.806       temperature=1003.710   |
 | Etotal =779.912    grad(E)=65.196     E(BOND)=265.189    E(ANGL)=374.697    |
 | E(IMPR)=73.417     E(VDW )=20.296     E(CDIH)=33.685     E(NOE )=12.628     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1612.596        E(kin)=879.083       temperature=1096.344   |
 | Etotal =733.513    grad(E)=60.231     E(BOND)=233.948    E(ANGL)=337.800    |
 | E(IMPR)=85.010     E(VDW )=21.394     E(CDIH)=40.243     E(NOE )=15.117     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1608.193        E(kin)=791.557       temperature=987.186    |
 | Etotal =816.637    grad(E)=62.896     E(BOND)=271.248    E(ANGL)=373.914    |
 | E(IMPR)=81.025     E(VDW )=24.910     E(CDIH)=33.682     E(NOE )=31.857     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1637.747        E(kin)=744.609       temperature=928.636    |
 | Etotal =893.138    grad(E)=68.283     E(BOND)=303.088    E(ANGL)=397.963    |
 | E(IMPR)=87.226     E(VDW )=28.672     E(CDIH)=40.045     E(NOE )=36.143     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1616.028        E(kin)=846.450       temperature=1055.646   |
 | Etotal =769.578    grad(E)=61.264     E(BOND)=254.267    E(ANGL)=346.687    |
 | E(IMPR)=76.212     E(VDW )=28.655     E(CDIH)=35.461     E(NOE )=28.297     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1592.798        E(kin)=810.596       temperature=1010.930   |
 | Etotal =782.202    grad(E)=65.419     E(BOND)=293.868    E(ANGL)=337.526    |
 | E(IMPR)=59.240     E(VDW )=30.510     E(CDIH)=37.853     E(NOE )=23.205     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1596.453        E(kin)=799.161       temperature=996.670    |
 | Etotal =797.292    grad(E)=63.865     E(BOND)=261.987    E(ANGL)=370.193    |
 | E(IMPR)=74.113     E(VDW )=33.146     E(CDIH)=48.967     E(NOE )=8.886      |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1619.005        E(kin)=803.429       temperature=1001.993   |
 | Etotal =815.575    grad(E)=65.266     E(BOND)=249.455    E(ANGL)=395.826    |
 | E(IMPR)=83.696     E(VDW )=34.298     E(CDIH)=47.521     E(NOE )=4.780      |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1624.014        E(kin)=804.066       temperature=1002.787   |
 | Etotal =819.948    grad(E)=64.438     E(BOND)=278.866    E(ANGL)=375.571    |
 | E(IMPR)=76.794     E(VDW )=31.530     E(CDIH)=49.202     E(NOE )=7.984      |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1608.001        E(kin)=827.678       temperature=1032.234   |
 | Etotal =780.324    grad(E)=63.243     E(BOND)=252.346    E(ANGL)=369.687    |
 | E(IMPR)=71.161     E(VDW )=30.849     E(CDIH)=41.420     E(NOE )=14.861     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1606.461        E(kin)=812.653       temperature=1013.496   |
 | Etotal =793.807    grad(E)=65.131     E(BOND)=257.487    E(ANGL)=389.786    |
 | E(IMPR)=68.596     E(VDW )=28.745     E(CDIH)=39.580     E(NOE )=9.613      |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1610.100        E(kin)=861.578       temperature=1074.513   |
 | Etotal =748.522    grad(E)=62.094     E(BOND)=228.007    E(ANGL)=367.939    |
 | E(IMPR)=74.461     E(VDW )=27.904     E(CDIH)=35.063     E(NOE )=15.148     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1594.373        E(kin)=837.076       temperature=1043.955   |
 | Etotal =757.297    grad(E)=61.696     E(BOND)=229.624    E(ANGL)=360.557    |
 | E(IMPR)=86.359     E(VDW )=28.288     E(CDIH)=38.364     E(NOE )=14.106     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1608.650        E(kin)=772.191       temperature=963.034    |
 | Etotal =836.459    grad(E)=65.441     E(BOND)=291.117    E(ANGL)=381.752    |
 | E(IMPR)=69.345     E(VDW )=26.541     E(CDIH)=41.965     E(NOE )=25.738     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1588.573        E(kin)=814.848       temperature=1016.234   |
 | Etotal =773.725    grad(E)=66.211     E(BOND)=244.666    E(ANGL)=378.435    |
 | E(IMPR)=78.206     E(VDW )=27.651     E(CDIH)=33.571     E(NOE )=11.197     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1591.766        E(kin)=773.394       temperature=964.534    |
 | Etotal =818.372    grad(E)=67.184     E(BOND)=269.293    E(ANGL)=399.574    |
 | E(IMPR)=85.095     E(VDW )=27.632     E(CDIH)=29.069     E(NOE )=7.709      |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1614.927        E(kin)=836.795       temperature=1043.604   |
 | Etotal =778.132    grad(E)=66.822     E(BOND)=265.286    E(ANGL)=364.086    |
 | E(IMPR)=67.261     E(VDW )=24.121     E(CDIH)=35.752     E(NOE )=21.627     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1633.844        E(kin)=800.576       temperature=998.434    |
 | Etotal =833.267    grad(E)=67.556     E(BOND)=280.510    E(ANGL)=373.548    |
 | E(IMPR)=92.712     E(VDW )=23.566     E(CDIH)=34.340     E(NOE )=28.592     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1601.195        E(kin)=828.012       temperature=1032.651   |
 | Etotal =773.183    grad(E)=64.745     E(BOND)=256.378    E(ANGL)=362.552    |
 | E(IMPR)=70.219     E(VDW )=23.905     E(CDIH)=41.098     E(NOE )=19.032     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1596.501        E(kin)=800.413       temperature=998.230    |
 | Etotal =796.088    grad(E)=66.218     E(BOND)=264.839    E(ANGL)=360.901    |
 | E(IMPR)=86.907     E(VDW )=23.036     E(CDIH)=33.751     E(NOE )=26.654     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1591.694        E(kin)=791.490       temperature=987.103    |
 | Etotal =800.204    grad(E)=66.103     E(BOND)=296.554    E(ANGL)=351.438    |
 | E(IMPR)=69.869     E(VDW )=24.020     E(CDIH)=37.077     E(NOE )=21.246     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1607.092        E(kin)=805.379       temperature=1004.424   |
 | Etotal =801.713    grad(E)=65.125     E(BOND)=268.577    E(ANGL)=391.980    |
 | E(IMPR)=70.266     E(VDW )=24.123     E(CDIH)=37.878     E(NOE )=8.889      |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1593.750        E(kin)=847.643       temperature=1057.133   |
 | Etotal =746.108    grad(E)=61.980     E(BOND)=227.075    E(ANGL)=362.576    |
 | E(IMPR)=84.369     E(VDW )=24.718     E(CDIH)=28.929     E(NOE )=18.440     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1580.839        E(kin)=810.582       temperature=1010.913   |
 | Etotal =770.257    grad(E)=62.138     E(BOND)=261.707    E(ANGL)=353.806    |
 | E(IMPR)=80.465     E(VDW )=25.469     E(CDIH)=34.990     E(NOE )=13.821     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1594.451        E(kin)=818.454       temperature=1020.731   |
 | Etotal =775.996    grad(E)=62.423     E(BOND)=243.591    E(ANGL)=387.527    |
 | E(IMPR)=63.930     E(VDW )=26.262     E(CDIH)=40.358     E(NOE )=14.329     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1593.886        E(kin)=815.656       temperature=1017.242   |
 | Etotal =778.230    grad(E)=63.723     E(BOND)=241.967    E(ANGL)=372.190    |
 | E(IMPR)=87.416     E(VDW )=27.410     E(CDIH)=38.871     E(NOE )=10.376     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1614.941        E(kin)=784.722       temperature=978.662    |
 | Etotal =830.219    grad(E)=68.180     E(BOND)=305.220    E(ANGL)=377.364    |
 | E(IMPR)=67.888     E(VDW )=29.454     E(CDIH)=38.569     E(NOE )=11.725     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1580.370        E(kin)=830.526       temperature=1035.786   |
 | Etotal =749.844    grad(E)=61.879     E(BOND)=253.641    E(ANGL)=347.736    |
 | E(IMPR)=64.809     E(VDW )=27.003     E(CDIH)=44.429     E(NOE )=12.227     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1587.988        E(kin)=776.748       temperature=968.717    |
 | Etotal =811.241    grad(E)=66.409     E(BOND)=244.024    E(ANGL)=412.921    |
 | E(IMPR)=77.455     E(VDW )=26.697     E(CDIH)=43.413     E(NOE )=6.731      |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1605.424        E(kin)=794.360       temperature=990.682    |
 | Etotal =811.064    grad(E)=65.105     E(BOND)=273.838    E(ANGL)=372.932    |
 | E(IMPR)=85.793     E(VDW )=25.807     E(CDIH)=30.010     E(NOE )=22.684     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1610.073        E(kin)=791.252       temperature=986.806    |
 | Etotal =818.821    grad(E)=67.853     E(BOND)=264.796    E(ANGL)=371.897    |
 | E(IMPR)=102.383    E(VDW )=23.263     E(CDIH)=37.013     E(NOE )=19.469     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1613.748        E(kin)=845.182       temperature=1054.065   |
 | Etotal =768.566    grad(E)=65.159     E(BOND)=245.128    E(ANGL)=402.847    |
 | E(IMPR)=47.940     E(VDW )=24.337     E(CDIH)=34.691     E(NOE )=13.623     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1617.671        E(kin)=787.416       temperature=982.022    |
 | Etotal =830.255    grad(E)=66.366     E(BOND)=263.866    E(ANGL)=396.946    |
 | E(IMPR)=91.196     E(VDW )=23.497     E(CDIH)=33.554     E(NOE )=21.196     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1620.052        E(kin)=787.448       temperature=982.061    |
 | Etotal =832.604    grad(E)=67.225     E(BOND)=288.761    E(ANGL)=397.731    |
 | E(IMPR)=61.462     E(VDW )=24.665     E(CDIH)=41.019     E(NOE )=18.966     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1631.287        E(kin)=830.354       temperature=1035.571   |
 | Etotal =800.933    grad(E)=63.571     E(BOND)=258.427    E(ANGL)=371.542    |
 | E(IMPR)=84.929     E(VDW )=23.456     E(CDIH)=54.691     E(NOE )=7.887      |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1618.774        E(kin)=803.748       temperature=1002.390   |
 | Etotal =815.026    grad(E)=65.080     E(BOND)=279.624    E(ANGL)=390.200    |
 | E(IMPR)=70.028     E(VDW )=23.264     E(CDIH)=41.875     E(NOE )=10.035     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1581.883        E(kin)=803.986       temperature=1002.687   |
 | Etotal =777.896    grad(E)=62.621     E(BOND)=269.244    E(ANGL)=356.407    |
 | E(IMPR)=86.749     E(VDW )=22.031     E(CDIH)=27.880     E(NOE )=15.585     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1587.011        E(kin)=838.571       temperature=1045.819   |
 | Etotal =748.440    grad(E)=63.784     E(BOND)=241.432    E(ANGL)=345.817    |
 | E(IMPR)=79.663     E(VDW )=20.859     E(CDIH)=32.280     E(NOE )=28.390     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1581.325        E(kin)=810.039       temperature=1010.235   |
 | Etotal =771.287    grad(E)=63.208     E(BOND)=244.400    E(ANGL)=387.482    |
 | E(IMPR)=69.521     E(VDW )=18.855     E(CDIH)=33.700     E(NOE )=17.329     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1600.608        E(kin)=788.137       temperature=982.920    |
 | Etotal =812.472    grad(E)=67.772     E(BOND)=307.366    E(ANGL)=349.672    |
 | E(IMPR)=87.535     E(VDW )=19.840     E(CDIH)=30.752     E(NOE )=17.308     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1603.424        E(kin)=837.486       temperature=1044.466   |
 | Etotal =765.938    grad(E)=63.685     E(BOND)=234.717    E(ANGL)=371.149    |
 | E(IMPR)=92.786     E(VDW )=18.654     E(CDIH)=27.563     E(NOE )=21.068     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1607.276        E(kin)=791.180       temperature=986.716    |
 | Etotal =816.096    grad(E)=65.260     E(BOND)=285.875    E(ANGL)=378.594    |
 | E(IMPR)=87.176     E(VDW )=18.912     E(CDIH)=23.203     E(NOE )=22.337     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1616.544        E(kin)=808.075       temperature=1007.787   |
 | Etotal =808.469    grad(E)=65.063     E(BOND)=253.321    E(ANGL)=394.995    |
 | E(IMPR)=85.379     E(VDW )=20.708     E(CDIH)=28.738     E(NOE )=25.326     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1623.706        E(kin)=773.154       temperature=964.235    |
 | Etotal =850.552    grad(E)=67.239     E(BOND)=317.844    E(ANGL)=376.724    |
 | E(IMPR)=86.096     E(VDW )=20.426     E(CDIH)=24.453     E(NOE )=25.009     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1599.801        E(kin)=816.049       temperature=1017.732   |
 | Etotal =783.752    grad(E)=65.801     E(BOND)=277.047    E(ANGL)=355.518    |
 | E(IMPR)=84.875     E(VDW )=18.905     E(CDIH)=28.041     E(NOE )=19.367     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1594.678        E(kin)=773.139       temperature=964.216    |
 | Etotal =821.539    grad(E)=66.365     E(BOND)=280.002    E(ANGL)=360.831    |
 | E(IMPR)=104.873    E(VDW )=19.310     E(CDIH)=35.053     E(NOE )=21.470     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1602.074        E(kin)=790.858       temperature=986.314    |
 | Etotal =811.216    grad(E)=65.901     E(BOND)=258.317    E(ANGL)=392.294    |
 | E(IMPR)=90.492     E(VDW )=19.004     E(CDIH)=30.098     E(NOE )=21.010     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1580.085        E(kin)=772.262       temperature=963.122    |
 | Etotal =807.823    grad(E)=65.823     E(BOND)=250.256    E(ANGL)=385.344    |
 | E(IMPR)=100.408    E(VDW )=17.299     E(CDIH)=37.401     E(NOE )=17.116     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1577.992        E(kin)=814.216       temperature=1015.446   |
 | Etotal =763.775    grad(E)=63.055     E(BOND)=244.832    E(ANGL)=360.024    |
 | E(IMPR)=92.075     E(VDW )=15.879     E(CDIH)=34.111     E(NOE )=16.855     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1579.840        E(kin)=793.447       temperature=989.544    |
 | Etotal =786.392    grad(E)=67.410     E(BOND)=270.869    E(ANGL)=385.407    |
 | E(IMPR)=73.359     E(VDW )=15.701     E(CDIH)=28.437     E(NOE )=12.619     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1616.856        E(kin)=821.540       temperature=1024.579   |
 | Etotal =795.316    grad(E)=63.641     E(BOND)=258.446    E(ANGL)=384.231    |
 | E(IMPR)=89.656     E(VDW )=16.522     E(CDIH)=31.872     E(NOE )=14.589     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1593.034        E(kin)=810.828       temperature=1011.220   |
 | Etotal =782.206    grad(E)=66.302     E(BOND)=271.926    E(ANGL)=343.957    |
 | E(IMPR)=79.296     E(VDW )=14.875     E(CDIH)=45.536     E(NOE )=26.617     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1610.799        E(kin)=779.942       temperature=972.701    |
 | Etotal =830.856    grad(E)=65.471     E(BOND)=279.008    E(ANGL)=380.782    |
 | E(IMPR)=92.246     E(VDW )=16.168     E(CDIH)=45.533     E(NOE )=17.120     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1606.121        E(kin)=827.327       temperature=1031.797   |
 | Etotal =778.794    grad(E)=65.033     E(BOND)=274.436    E(ANGL)=359.237    |
 | E(IMPR)=85.989     E(VDW )=15.331     E(CDIH)=34.041     E(NOE )=9.760      |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1593.623        E(kin)=825.474       temperature=1029.485   |
 | Etotal =768.149    grad(E)=65.031     E(BOND)=241.067    E(ANGL)=371.924    |
 | E(IMPR)=91.634     E(VDW )=14.296     E(CDIH)=33.585     E(NOE )=15.643     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1589.299        E(kin)=767.686       temperature=957.416    |
 | Etotal =821.613    grad(E)=67.954     E(BOND)=283.496    E(ANGL)=381.411    |
 | E(IMPR)=73.708     E(VDW )=14.548     E(CDIH)=44.698     E(NOE )=23.753     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1600.304        E(kin)=795.047       temperature=991.539    |
 | Etotal =805.257    grad(E)=64.776     E(BOND)=280.526    E(ANGL)=371.499    |
 | E(IMPR)=79.928     E(VDW )=19.168     E(CDIH)=47.155     E(NOE )=6.982      |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1614.554        E(kin)=811.237       temperature=1011.730   |
 | Etotal =803.316    grad(E)=65.458     E(BOND)=294.965    E(ANGL)=360.054    |
 | E(IMPR)=65.213     E(VDW )=22.298     E(CDIH)=46.231     E(NOE )=14.555     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1631.380        E(kin)=818.138       temperature=1020.336   |
 | Etotal =813.242    grad(E)=64.816     E(BOND)=281.087    E(ANGL)=372.836    |
 | E(IMPR)=70.902     E(VDW )=23.890     E(CDIH)=44.443     E(NOE )=20.085     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1612.284        E(kin)=820.796       temperature=1023.652   |
 | Etotal =791.487    grad(E)=67.424     E(BOND)=241.725    E(ANGL)=381.445    |
 | E(IMPR)=88.570     E(VDW )=24.382     E(CDIH)=38.123     E(NOE )=17.242     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1600.841        E(kin)=768.115       temperature=957.951    |
 | Etotal =832.726    grad(E)=66.858     E(BOND)=276.598    E(ANGL)=411.762    |
 | E(IMPR)=68.818     E(VDW )=22.626     E(CDIH)=38.766     E(NOE )=14.155     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1600.801        E(kin)=794.013       temperature=990.250    |
 | Etotal =806.788    grad(E)=65.559     E(BOND)=261.296    E(ANGL)=387.015    |
 | E(IMPR)=87.428     E(VDW )=21.660     E(CDIH)=31.747     E(NOE )=17.641     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1617.751        E(kin)=820.892       temperature=1023.772   |
 | Etotal =796.858    grad(E)=66.115     E(BOND)=282.949    E(ANGL)=367.350    |
 | E(IMPR)=74.189     E(VDW )=22.010     E(CDIH)=39.094     E(NOE )=11.265     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1598.476        E(kin)=801.111       temperature=999.102    |
 | Etotal =797.364    grad(E)=67.280     E(BOND)=295.164    E(ANGL)=374.896    |
 | E(IMPR)=61.467     E(VDW )=20.784     E(CDIH)=33.487     E(NOE )=11.567     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1590.590        E(kin)=804.627       temperature=1003.486   |
 | Etotal =785.964    grad(E)=64.875     E(BOND)=249.142    E(ANGL)=388.071    |
 | E(IMPR)=79.449     E(VDW )=18.343     E(CDIH)=31.087     E(NOE )=19.871     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1605.475        E(kin)=843.454       temperature=1051.909   |
 | Etotal =762.021    grad(E)=65.042     E(BOND)=269.890    E(ANGL)=358.410    |
 | E(IMPR)=71.558     E(VDW )=16.298     E(CDIH)=29.970     E(NOE )=15.895     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1599.761        E(kin)=814.286       temperature=1015.532   |
 | Etotal =785.475    grad(E)=63.722     E(BOND)=257.829    E(ANGL)=378.940    |
 | E(IMPR)=82.762     E(VDW )=15.901     E(CDIH)=29.762     E(NOE )=20.280     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1595.203        E(kin)=788.347       temperature=983.183    |
 | Etotal =806.856    grad(E)=67.789     E(BOND)=268.863    E(ANGL)=383.709    |
 | E(IMPR)=90.606     E(VDW )=14.962     E(CDIH)=31.495     E(NOE )=17.221     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1620.175        E(kin)=802.648       temperature=1001.018   |
 | Etotal =817.527    grad(E)=66.276     E(BOND)=278.903    E(ANGL)=384.767    |
 | E(IMPR)=96.026     E(VDW )=14.859     E(CDIH)=28.497     E(NOE )=14.476     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1606.209        E(kin)=779.645       temperature=972.330    |
 | Etotal =826.564    grad(E)=67.408     E(BOND)=288.008    E(ANGL)=375.022    |
 | E(IMPR)=91.821     E(VDW )=14.373     E(CDIH)=36.801     E(NOE )=20.540     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1609.310        E(kin)=797.512       temperature=994.612    |
 | Etotal =811.798    grad(E)=62.162     E(BOND)=262.621    E(ANGL)=389.751    |
 | E(IMPR)=76.706     E(VDW )=15.059     E(CDIH)=50.018     E(NOE )=17.644     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1633.999        E(kin)=789.859       temperature=985.068    |
 | Etotal =844.140    grad(E)=64.964     E(BOND)=275.918    E(ANGL)=400.068    |
 | E(IMPR)=90.975     E(VDW )=14.283     E(CDIH)=45.189     E(NOE )=17.708     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1602.871        E(kin)=784.729       temperature=978.670    |
 | Etotal =818.142    grad(E)=66.275     E(BOND)=286.201    E(ANGL)=381.120    |
 | E(IMPR)=85.284     E(VDW )=13.967     E(CDIH)=29.792     E(NOE )=21.778     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1595.823        E(kin)=802.900       temperature=1001.333   |
 | Etotal =792.922    grad(E)=64.795     E(BOND)=247.069    E(ANGL)=410.922    |
 | E(IMPR)=77.863     E(VDW )=14.645     E(CDIH)=20.955     E(NOE )=21.469     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1611.354        E(kin)=793.022       temperature=989.014    |
 | Etotal =818.332    grad(E)=65.771     E(BOND)=264.095    E(ANGL)=406.578    |
 | E(IMPR)=87.601     E(VDW )=15.695     E(CDIH)=21.744     E(NOE )=22.619     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1630.583        E(kin)=770.165       temperature=960.507    |
 | Etotal =860.418    grad(E)=67.550     E(BOND)=288.346    E(ANGL)=430.169    |
 | E(IMPR)=84.066     E(VDW )=17.055     E(CDIH)=21.753     E(NOE )=19.029     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1602.421        E(kin)=800.017       temperature=997.737    |
 | Etotal =802.404    grad(E)=64.374     E(BOND)=255.864    E(ANGL)=410.242    |
 | E(IMPR)=80.347     E(VDW )=15.538     E(CDIH)=23.120     E(NOE )=17.294     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1581.557        E(kin)=806.933       temperature=1006.362   |
 | Etotal =774.624    grad(E)=62.801     E(BOND)=253.835    E(ANGL)=378.167    |
 | E(IMPR)=77.545     E(VDW )=15.218     E(CDIH)=28.507     E(NOE )=21.352     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1605.778        E(kin)=802.784       temperature=1001.188   |
 | Etotal =802.994    grad(E)=65.529     E(BOND)=272.582    E(ANGL)=398.262    |
 | E(IMPR)=62.194     E(VDW )=15.284     E(CDIH)=30.776     E(NOE )=23.896     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1616.236        E(kin)=787.836       temperature=982.545    |
 | Etotal =828.400    grad(E)=66.097     E(BOND)=302.645    E(ANGL)=368.517    |
 | E(IMPR)=85.940     E(VDW )=15.241     E(CDIH)=36.517     E(NOE )=19.539     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1569.098        E(kin)=780.432       temperature=973.311    |
 | Etotal =788.667    grad(E)=65.213     E(BOND)=278.694    E(ANGL)=373.045    |
 | E(IMPR)=72.200     E(VDW )=14.933     E(CDIH)=27.412     E(NOE )=22.383     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1579.824        E(kin)=817.944       temperature=1020.095   |
 | Etotal =761.880    grad(E)=63.549     E(BOND)=285.274    E(ANGL)=348.471    |
 | E(IMPR)=67.259     E(VDW )=13.435     E(CDIH)=27.615     E(NOE )=19.825     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1594.817        E(kin)=802.724       temperature=1001.113   |
 | Etotal =792.093    grad(E)=63.330     E(BOND)=275.848    E(ANGL)=378.114    |
 | E(IMPR)=81.025     E(VDW )=14.316     E(CDIH)=26.031     E(NOE )=16.758     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1602.884        E(kin)=811.838       temperature=1012.480   |
 | Etotal =791.046    grad(E)=63.177     E(BOND)=275.943    E(ANGL)=383.557    |
 | E(IMPR)=79.437     E(VDW )=14.156     E(CDIH)=24.577     E(NOE )=13.377     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1606.960        E(kin)=808.572       temperature=1008.406   |
 | Etotal =798.388    grad(E)=64.282     E(BOND)=277.575    E(ANGL)=382.753    |
 | E(IMPR)=75.330     E(VDW )=13.978     E(CDIH)=24.021     E(NOE )=24.730     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1613.136        E(kin)=824.763       temperature=1028.599   |
 | Etotal =788.373    grad(E)=62.495     E(BOND)=241.767    E(ANGL)=396.053    |
 | E(IMPR)=86.126     E(VDW )=13.606     E(CDIH)=32.734     E(NOE )=18.087     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1598.261        E(kin)=779.771       temperature=972.487    |
 | Etotal =818.490    grad(E)=64.465     E(BOND)=275.190    E(ANGL)=383.203    |
 | E(IMPR)=94.199     E(VDW )=14.295     E(CDIH)=42.207     E(NOE )=9.396      |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1619.927        E(kin)=845.444       temperature=1054.391   |
 | Etotal =774.483    grad(E)=61.349     E(BOND)=240.952    E(ANGL)=393.305    |
 | E(IMPR)=69.106     E(VDW )=14.980     E(CDIH)=34.712     E(NOE )=21.428     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1598.329        E(kin)=805.204       temperature=1004.205   |
 | Etotal =793.126    grad(E)=65.010     E(BOND)=255.647    E(ANGL)=399.772    |
 | E(IMPR)=74.310     E(VDW )=15.931     E(CDIH)=34.329     E(NOE )=13.137     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1608.102        E(kin)=816.625       temperature=1018.449   |
 | Etotal =791.478    grad(E)=62.946     E(BOND)=245.099    E(ANGL)=379.223    |
 | E(IMPR)=97.872     E(VDW )=16.798     E(CDIH)=29.483     E(NOE )=23.003     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1613.044        E(kin)=820.665       temperature=1023.488   |
 | Etotal =792.379    grad(E)=64.671     E(BOND)=257.256    E(ANGL)=379.972    |
 | E(IMPR)=101.396    E(VDW )=15.974     E(CDIH)=25.604     E(NOE )=12.177     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1608.975        E(kin)=779.493       temperature=972.141    |
 | Etotal =829.482    grad(E)=66.236     E(BOND)=283.391    E(ANGL)=383.404    |
 | E(IMPR)=103.605    E(VDW )=14.043     E(CDIH)=26.582     E(NOE )=18.456     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1627.892        E(kin)=774.640       temperature=966.089    |
 | Etotal =853.251    grad(E)=64.707     E(BOND)=274.826    E(ANGL)=412.395    |
 | E(IMPR)=94.097     E(VDW )=14.585     E(CDIH)=34.739     E(NOE )=22.609     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1625.421        E(kin)=833.896       temperature=1039.989   |
 | Etotal =791.525    grad(E)=63.197     E(BOND)=260.825    E(ANGL)=387.986    |
 | E(IMPR)=80.699     E(VDW )=14.015     E(CDIH)=29.964     E(NOE )=18.036     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1608.123        E(kin)=835.921       temperature=1042.514   |
 | Etotal =772.202    grad(E)=66.246     E(BOND)=265.735    E(ANGL)=356.988    |
 | E(IMPR)=76.568     E(VDW )=15.960     E(CDIH)=31.407     E(NOE )=25.544     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1593.487        E(kin)=831.275       temperature=1036.721   |
 | Etotal =762.211    grad(E)=62.828     E(BOND)=262.226    E(ANGL)=349.716    |
 | E(IMPR)=77.174     E(VDW )=15.597     E(CDIH)=37.864     E(NOE )=19.635     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1598.674        E(kin)=802.666       temperature=1001.040   |
 | Etotal =796.009    grad(E)=62.107     E(BOND)=246.461    E(ANGL)=386.444    |
 | E(IMPR)=87.781     E(VDW )=15.685     E(CDIH)=45.046     E(NOE )=14.592     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1594.018        E(kin)=817.720       temperature=1019.815   |
 | Etotal =776.298    grad(E)=60.509     E(BOND)=253.202    E(ANGL)=368.137    |
 | E(IMPR)=87.440     E(VDW )=15.918     E(CDIH)=36.266     E(NOE )=15.336     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1594.586        E(kin)=801.846       temperature=1000.018   |
 | Etotal =792.740    grad(E)=65.113     E(BOND)=264.287    E(ANGL)=371.920    |
 | E(IMPR)=69.090     E(VDW )=13.164     E(CDIH)=50.448     E(NOE )=23.831     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1616.258        E(kin)=805.634       temperature=1004.742   |
 | Etotal =810.625    grad(E)=62.846     E(BOND)=253.356    E(ANGL)=398.117    |
 | E(IMPR)=84.770     E(VDW )=13.297     E(CDIH)=42.266     E(NOE )=18.819     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1598.675        E(kin)=818.095       temperature=1020.283   |
 | Etotal =780.580    grad(E)=62.010     E(BOND)=252.285    E(ANGL)=386.965    |
 | E(IMPR)=81.533     E(VDW )=14.151     E(CDIH)=37.527     E(NOE )=8.118      |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1613.578        E(kin)=740.874       temperature=923.977    |
 | Etotal =872.705    grad(E)=64.086     E(BOND)=301.077    E(ANGL)=402.806    |
 | E(IMPR)=85.996     E(VDW )=14.836     E(CDIH)=42.562     E(NOE )=25.427     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1597.839        E(kin)=815.512       temperature=1017.062   |
 | Etotal =782.326    grad(E)=59.797     E(BOND)=221.082    E(ANGL)=407.793    |
 | E(IMPR)=74.023     E(VDW )=15.620     E(CDIH)=42.247     E(NOE )=21.561     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1625.903        E(kin)=850.431       temperature=1060.611   |
 | Etotal =775.472    grad(E)=61.217     E(BOND)=262.505    E(ANGL)=373.322    |
 | E(IMPR)=72.106     E(VDW )=17.083     E(CDIH)=34.282     E(NOE )=16.174     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1641.950        E(kin)=784.577       temperature=978.481    |
 | Etotal =857.373    grad(E)=63.753     E(BOND)=261.991    E(ANGL)=449.853    |
 | E(IMPR)=82.622     E(VDW )=16.733     E(CDIH)=37.363     E(NOE )=8.812      |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1614.706        E(kin)=821.897       temperature=1025.024   |
 | Etotal =792.810    grad(E)=61.620     E(BOND)=245.337    E(ANGL)=399.442    |
 | E(IMPR)=81.604     E(VDW )=16.972     E(CDIH)=32.351     E(NOE )=17.104     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1625.945        E(kin)=833.586       temperature=1039.603   |
 | Etotal =792.358    grad(E)=65.416     E(BOND)=258.260    E(ANGL)=368.385    |
 | E(IMPR)=88.142     E(VDW )=18.056     E(CDIH)=41.660     E(NOE )=17.857     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1645.304        E(kin)=805.631       temperature=1004.738   |
 | Etotal =839.674    grad(E)=63.783     E(BOND)=259.504    E(ANGL)=419.461    |
 | E(IMPR)=73.059     E(VDW )=17.730     E(CDIH)=48.745     E(NOE )=21.174     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1613.926        E(kin)=787.693       temperature=982.368    |
 | Etotal =826.232    grad(E)=64.314     E(BOND)=281.565    E(ANGL)=384.061    |
 | E(IMPR)=83.286     E(VDW )=18.485     E(CDIH)=38.200     E(NOE )=20.635     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1631.194        E(kin)=809.493       temperature=1009.555   |
 | Etotal =821.701    grad(E)=64.341     E(BOND)=266.335    E(ANGL)=411.315    |
 | E(IMPR)=71.058     E(VDW )=19.568     E(CDIH)=37.119     E(NOE )=16.307     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1623.098        E(kin)=804.912       temperature=1003.842   |
 | Etotal =818.185    grad(E)=64.341     E(BOND)=244.480    E(ANGL)=422.154    |
 | E(IMPR)=76.861     E(VDW )=18.850     E(CDIH)=42.348     E(NOE )=13.492     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1621.800        E(kin)=807.813       temperature=1007.460   |
 | Etotal =813.987    grad(E)=62.980     E(BOND)=266.650    E(ANGL)=346.792    |
 | E(IMPR)=117.032    E(VDW )=18.902     E(CDIH)=44.331     E(NOE )=20.279     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1608.679        E(kin)=805.305       temperature=1004.332   |
 | Etotal =803.374    grad(E)=64.762     E(BOND)=249.201    E(ANGL)=415.029    |
 | E(IMPR)=62.275     E(VDW )=20.125     E(CDIH)=36.344     E(NOE )=20.400     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1597.192        E(kin)=803.485       temperature=1002.062   |
 | Etotal =793.708    grad(E)=63.058     E(BOND)=257.868    E(ANGL)=378.778    |
 | E(IMPR)=77.048     E(VDW )=19.044     E(CDIH)=43.454     E(NOE )=17.514     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1614.351        E(kin)=815.173       temperature=1016.638   |
 | Etotal =799.178    grad(E)=63.401     E(BOND)=245.570    E(ANGL)=396.180    |
 | E(IMPR)=78.444     E(VDW )=19.705     E(CDIH)=48.053     E(NOE )=11.226     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1623.348        E(kin)=768.022       temperature=957.835    |
 | Etotal =855.326    grad(E)=66.101     E(BOND)=260.891    E(ANGL)=429.182    |
 | E(IMPR)=67.350     E(VDW )=19.946     E(CDIH)=52.373     E(NOE )=25.584     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1643.076        E(kin)=794.965       temperature=991.436    |
 | Etotal =848.111    grad(E)=65.120     E(BOND)=239.890    E(ANGL)=372.543    |
 | E(IMPR)=118.806    E(VDW )=18.235     E(CDIH)=70.060     E(NOE )=28.577     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1641.957        E(kin)=828.211       temperature=1032.899   |
 | Etotal =813.746    grad(E)=67.286     E(BOND)=273.018    E(ANGL)=350.488    |
 | E(IMPR)=88.572     E(VDW )=19.433     E(CDIH)=63.386     E(NOE )=18.849     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1675.657        E(kin)=751.581       temperature=937.330    |
 | Etotal =924.076    grad(E)=68.053     E(BOND)=286.262    E(ANGL)=464.214    |
 | E(IMPR)=95.207     E(VDW )=20.855     E(CDIH)=41.301     E(NOE )=16.238     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1659.733        E(kin)=802.525       temperature=1000.865   |
 | Etotal =857.208    grad(E)=65.956     E(BOND)=283.974    E(ANGL)=382.975    |
 | E(IMPR)=103.384    E(VDW )=23.120     E(CDIH)=42.538     E(NOE )=21.217     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1628.452        E(kin)=807.502       temperature=1007.072   |
 | Etotal =820.950    grad(E)=65.856     E(BOND)=260.378    E(ANGL)=396.107    |
 | E(IMPR)=78.610     E(VDW )=22.897     E(CDIH)=43.811     E(NOE )=19.147     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1619.399        E(kin)=829.654       temperature=1034.698   |
 | Etotal =789.746    grad(E)=66.412     E(BOND)=278.270    E(ANGL)=358.092    |
 | E(IMPR)=83.565     E(VDW )=20.844     E(CDIH)=34.341     E(NOE )=14.633     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1600.480        E(kin)=797.095       temperature=994.093    |
 | Etotal =803.385    grad(E)=66.858     E(BOND)=295.527    E(ANGL)=357.443    |
 | E(IMPR)=76.223     E(VDW )=19.820     E(CDIH)=30.697     E(NOE )=23.675     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1606.638        E(kin)=738.523       temperature=921.045    |
 | Etotal =868.116    grad(E)=68.974     E(BOND)=261.742    E(ANGL)=445.572    |
 | E(IMPR)=89.511     E(VDW )=21.108     E(CDIH)=32.508     E(NOE )=17.675     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1628.249        E(kin)=805.798       temperature=1004.947   |
 | Etotal =822.451    grad(E)=64.286     E(BOND)=256.337    E(ANGL)=394.041    |
 | E(IMPR)=94.132     E(VDW )=21.811     E(CDIH)=35.153     E(NOE )=20.976     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1630.368        E(kin)=794.505       temperature=990.862    |
 | Etotal =835.863    grad(E)=66.512     E(BOND)=258.777    E(ANGL)=409.422    |
 | E(IMPR)=80.596     E(VDW )=20.809     E(CDIH)=32.367     E(NOE )=33.893     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1606.388        E(kin)=807.856       temperature=1007.513   |
 | Etotal =798.533    grad(E)=63.402     E(BOND)=256.286    E(ANGL)=382.265    |
 | E(IMPR)=74.773     E(VDW )=21.033     E(CDIH)=43.412     E(NOE )=20.765     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1640.787        E(kin)=809.565       temperature=1009.644   |
 | Etotal =831.222    grad(E)=63.657     E(BOND)=265.601    E(ANGL)=386.971    |
 | E(IMPR)=92.807     E(VDW )=20.495     E(CDIH)=49.263     E(NOE )=16.085     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1616.821        E(kin)=834.611       temperature=1040.881   |
 | Etotal =782.210    grad(E)=62.502     E(BOND)=251.785    E(ANGL)=361.532    |
 | E(IMPR)=92.201     E(VDW )=21.449     E(CDIH)=42.698     E(NOE )=12.544     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1635.684        E(kin)=757.137       temperature=944.260    |
 | Etotal =878.547    grad(E)=66.517     E(BOND)=294.285    E(ANGL)=404.871    |
 | E(IMPR)=97.495     E(VDW )=25.905     E(CDIH)=37.230     E(NOE )=18.760     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1660.716        E(kin)=837.676       temperature=1044.703   |
 | Etotal =823.040    grad(E)=63.350     E(BOND)=270.967    E(ANGL)=379.183    |
 | E(IMPR)=81.971     E(VDW )=29.856     E(CDIH)=42.333     E(NOE )=18.731     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1635.277        E(kin)=835.402       temperature=1041.867   |
 | Etotal =799.875    grad(E)=63.380     E(BOND)=275.392    E(ANGL)=354.991    |
 | E(IMPR)=86.926     E(VDW )=32.800     E(CDIH)=38.950     E(NOE )=10.816     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1600.537        E(kin)=792.616       temperature=988.506    |
 | Etotal =807.921    grad(E)=64.383     E(BOND)=265.825    E(ANGL)=374.505    |
 | E(IMPR)=79.330     E(VDW )=33.874     E(CDIH)=35.322     E(NOE )=19.064     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1633.644        E(kin)=793.963       temperature=990.186    |
 | Etotal =839.681    grad(E)=64.000     E(BOND)=265.198    E(ANGL)=396.376    |
 | E(IMPR)=80.770     E(VDW )=33.677     E(CDIH)=39.728     E(NOE )=23.932     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1628.947        E(kin)=812.004       temperature=1012.686   |
 | Etotal =816.943    grad(E)=63.238     E(BOND)=243.657    E(ANGL)=365.396    |
 | E(IMPR)=114.345    E(VDW )=30.567     E(CDIH)=32.078     E(NOE )=30.899     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1611.111        E(kin)=790.483       temperature=985.846    |
 | Etotal =820.629    grad(E)=63.655     E(BOND)=256.634    E(ANGL)=384.457    |
 | E(IMPR)=96.429     E(VDW )=29.547     E(CDIH)=33.282     E(NOE )=20.280     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1601.114        E(kin)=819.361       temperature=1021.862   |
 | Etotal =781.754    grad(E)=62.061     E(BOND)=258.134    E(ANGL)=363.320    |
 | E(IMPR)=84.795     E(VDW )=30.610     E(CDIH)=32.895     E(NOE )=12.000     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1628.332        E(kin)=835.752       temperature=1042.304   |
 | Etotal =792.580    grad(E)=60.733     E(BOND)=248.299    E(ANGL)=364.675    |
 | E(IMPR)=83.228     E(VDW )=29.492     E(CDIH)=43.546     E(NOE )=23.340     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1637.007        E(kin)=809.895       temperature=1010.056   |
 | Etotal =827.113    grad(E)=66.770     E(BOND)=300.107    E(ANGL)=380.905    |
 | E(IMPR)=58.495     E(VDW )=27.874     E(CDIH)=42.999     E(NOE )=16.732     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1598.211        E(kin)=773.753       temperature=964.982    |
 | Etotal =824.457    grad(E)=64.039     E(BOND)=238.061    E(ANGL)=421.366    |
 | E(IMPR)=77.805     E(VDW )=26.636     E(CDIH)=41.258     E(NOE )=19.332     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1618.878        E(kin)=841.323       temperature=1049.252   |
 | Etotal =777.555    grad(E)=63.386     E(BOND)=274.823    E(ANGL)=364.248    |
 | E(IMPR)=60.824     E(VDW )=24.785     E(CDIH)=32.179     E(NOE )=20.696     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1613.627        E(kin)=782.547       temperature=975.949    |
 | Etotal =831.081    grad(E)=65.815     E(BOND)=270.550    E(ANGL)=398.134    |
 | E(IMPR)=76.701     E(VDW )=21.371     E(CDIH)=43.969     E(NOE )=20.357     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1610.506        E(kin)=839.213       temperature=1046.620   |
 | Etotal =771.293    grad(E)=60.497     E(BOND)=233.453    E(ANGL)=372.931    |
 | E(IMPR)=79.445     E(VDW )=20.381     E(CDIH)=50.783     E(NOE )=14.300     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1650.390        E(kin)=824.514       temperature=1028.289   |
 | Etotal =825.875    grad(E)=64.895     E(BOND)=282.744    E(ANGL)=376.105    |
 | E(IMPR)=81.218     E(VDW )=19.197     E(CDIH)=51.016     E(NOE )=15.595     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1600.994        E(kin)=802.664       temperature=1001.039   |
 | Etotal =798.329    grad(E)=64.047     E(BOND)=240.686    E(ANGL)=406.904    |
 | E(IMPR)=80.566     E(VDW )=18.970     E(CDIH)=32.910     E(NOE )=18.293     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1579.316        E(kin)=778.307       temperature=970.662    |
 | Etotal =801.009    grad(E)=64.989     E(BOND)=274.449    E(ANGL)=380.808    |
 | E(IMPR)=83.086     E(VDW )=20.341     E(CDIH)=27.529     E(NOE )=14.795     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1597.655        E(kin)=779.655       temperature=972.343    |
 | Etotal =818.000    grad(E)=64.652     E(BOND)=264.125    E(ANGL)=398.568    |
 | E(IMPR)=81.651     E(VDW )=21.787     E(CDIH)=31.724     E(NOE )=20.144     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1595.921        E(kin)=746.366       temperature=930.827    |
 | Etotal =849.555    grad(E)=66.937     E(BOND)=288.370    E(ANGL)=372.004    |
 | E(IMPR)=89.849     E(VDW )=20.906     E(CDIH)=44.605     E(NOE )=33.821     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1607.047        E(kin)=793.434       temperature=989.527    |
 | Etotal =813.612    grad(E)=65.113     E(BOND)=280.149    E(ANGL)=385.992    |
 | E(IMPR)=74.979     E(VDW )=21.334     E(CDIH)=33.781     E(NOE )=17.378     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2908.578        E(kin)=839.829       temperature=1047.388   |
 | Etotal =2068.749   grad(E)=156.304    E(BOND)=238.596    E(ANGL)=926.874    |
 | E(IMPR)=824.732    E(VDW )=21.221     E(CDIH)=30.814     E(NOE )=26.513     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1842.775        E(kin)=848.130       temperature=1057.740   |
 | Etotal =994.645    grad(E)=105.353    E(BOND)=307.312    E(ANGL)=419.536    |
 | E(IMPR)=186.040    E(VDW )=20.479     E(CDIH)=37.680     E(NOE )=23.598     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1734.876        E(kin)=810.064       temperature=1010.267   |
 | Etotal =924.812    grad(E)=100.584    E(BOND)=290.190    E(ANGL)=424.228    |
 | E(IMPR)=127.976    E(VDW )=20.510     E(CDIH)=44.389     E(NOE )=17.519     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1722.049        E(kin)=773.672       temperature=964.881    |
 | Etotal =948.377    grad(E)=98.819     E(BOND)=274.727    E(ANGL)=431.824    |
 | E(IMPR)=158.938    E(VDW )=20.013     E(CDIH)=40.382     E(NOE )=22.493     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1700.186        E(kin)=808.431       temperature=1008.231   |
 | Etotal =891.755    grad(E)=94.386     E(BOND)=311.515    E(ANGL)=416.744    |
 | E(IMPR)=86.429     E(VDW )=17.831     E(CDIH)=36.215     E(NOE )=23.020     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1725.615        E(kin)=841.793       temperature=1049.838   |
 | Etotal =883.822    grad(E)=95.541     E(BOND)=240.315    E(ANGL)=422.254    |
 | E(IMPR)=128.990    E(VDW )=17.809     E(CDIH)=46.593     E(NOE )=27.861     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1712.805        E(kin)=833.230       temperature=1039.159   |
 | Etotal =879.575    grad(E)=98.628     E(BOND)=271.106    E(ANGL)=376.019    |
 | E(IMPR)=140.407    E(VDW )=18.728     E(CDIH)=41.768     E(NOE )=31.547     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1710.275        E(kin)=816.207       temperature=1017.928   |
 | Etotal =894.068    grad(E)=100.884    E(BOND)=253.101    E(ANGL)=417.950    |
 | E(IMPR)=135.208    E(VDW )=19.267     E(CDIH)=40.523     E(NOE )=28.018     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1728.192        E(kin)=758.542       temperature=946.012    |
 | Etotal =969.650    grad(E)=104.001    E(BOND)=271.073    E(ANGL)=451.809    |
 | E(IMPR)=146.021    E(VDW )=19.163     E(CDIH)=46.998     E(NOE )=34.588     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1746.922        E(kin)=750.141       temperature=935.534    |
 | Etotal =996.781    grad(E)=108.179    E(BOND)=269.150    E(ANGL)=511.037    |
 | E(IMPR)=140.585    E(VDW )=19.877     E(CDIH)=35.589     E(NOE )=20.543     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1719.929        E(kin)=770.039       temperature=960.351    |
 | Etotal =949.890    grad(E)=105.812    E(BOND)=296.601    E(ANGL)=419.232    |
 | E(IMPR)=161.825    E(VDW )=18.664     E(CDIH)=33.762     E(NOE )=19.806     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1718.754        E(kin)=821.935       temperature=1025.071   |
 | Etotal =896.819    grad(E)=98.902     E(BOND)=258.239    E(ANGL)=430.369    |
 | E(IMPR)=129.886    E(VDW )=18.092     E(CDIH)=34.923     E(NOE )=25.310     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1699.507        E(kin)=803.915       temperature=1002.599   |
 | Etotal =895.592    grad(E)=99.996     E(BOND)=253.037    E(ANGL)=439.288    |
 | E(IMPR)=125.505    E(VDW )=16.868     E(CDIH)=39.157     E(NOE )=21.736     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1713.732        E(kin)=772.568       temperature=963.504    |
 | Etotal =941.164    grad(E)=101.965    E(BOND)=243.333    E(ANGL)=460.754    |
 | E(IMPR)=160.951    E(VDW )=17.093     E(CDIH)=44.426     E(NOE )=14.608     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1679.729        E(kin)=800.498       temperature=998.337    |
 | Etotal =879.231    grad(E)=96.657     E(BOND)=293.326    E(ANGL)=431.372    |
 | E(IMPR)=97.463     E(VDW )=15.285     E(CDIH)=24.436     E(NOE )=17.350     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1681.288        E(kin)=806.258       temperature=1005.520   |
 | Etotal =875.030    grad(E)=98.160     E(BOND)=264.149    E(ANGL)=444.136    |
 | E(IMPR)=107.790    E(VDW )=16.714     E(CDIH)=28.496     E(NOE )=13.745     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1737.280        E(kin)=774.664       temperature=966.118    |
 | Etotal =962.617    grad(E)=103.743    E(BOND)=311.603    E(ANGL)=437.509    |
 | E(IMPR)=138.970    E(VDW )=17.353     E(CDIH)=33.627     E(NOE )=23.554     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1706.721        E(kin)=806.858       temperature=1006.269   |
 | Etotal =899.863    grad(E)=101.485    E(BOND)=266.780    E(ANGL)=436.515    |
 | E(IMPR)=126.880    E(VDW )=16.949     E(CDIH)=30.117     E(NOE )=22.622     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1717.485        E(kin)=806.358       temperature=1005.645   |
 | Etotal =911.128    grad(E)=102.589    E(BOND)=266.631    E(ANGL)=481.482    |
 | E(IMPR)=103.004    E(VDW )=17.590     E(CDIH)=29.523     E(NOE )=12.898     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1720.354        E(kin)=789.882       temperature=985.097    |
 | Etotal =930.472    grad(E)=97.698     E(BOND)=298.026    E(ANGL)=459.426    |
 | E(IMPR)=100.476    E(VDW )=18.105     E(CDIH)=27.541     E(NOE )=26.897     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1712.604        E(kin)=824.975       temperature=1028.863   |
 | Etotal =887.629    grad(E)=98.318     E(BOND)=291.315    E(ANGL)=396.400    |
 | E(IMPR)=127.386    E(VDW )=18.039     E(CDIH)=34.593     E(NOE )=19.895     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1702.552        E(kin)=816.565       temperature=1018.375   |
 | Etotal =885.987    grad(E)=98.589     E(BOND)=286.020    E(ANGL)=443.842    |
 | E(IMPR)=97.370     E(VDW )=16.319     E(CDIH)=28.014     E(NOE )=14.423     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1700.172        E(kin)=826.861       temperature=1031.215   |
 | Etotal =873.311    grad(E)=96.195     E(BOND)=289.395    E(ANGL)=393.763    |
 | E(IMPR)=123.327    E(VDW )=17.115     E(CDIH)=35.572     E(NOE )=14.140     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1727.458        E(kin)=774.931       temperature=966.451    |
 | Etotal =952.527    grad(E)=103.382    E(BOND)=307.409    E(ANGL)=436.530    |
 | E(IMPR)=124.678    E(VDW )=18.079     E(CDIH)=41.471     E(NOE )=24.360     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1728.275        E(kin)=781.864       temperature=975.097    |
 | Etotal =946.411    grad(E)=102.539    E(BOND)=287.568    E(ANGL)=463.970    |
 | E(IMPR)=116.252    E(VDW )=18.199     E(CDIH)=35.424     E(NOE )=25.000     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1723.372        E(kin)=837.474       temperature=1044.452   |
 | Etotal =885.897    grad(E)=98.993     E(BOND)=265.698    E(ANGL)=458.882    |
 | E(IMPR)=92.004     E(VDW )=18.581     E(CDIH)=34.766     E(NOE )=15.966     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1705.618        E(kin)=789.971       temperature=985.208    |
 | Etotal =915.648    grad(E)=101.604    E(BOND)=291.247    E(ANGL)=404.878    |
 | E(IMPR)=143.871    E(VDW )=18.602     E(CDIH)=34.842     E(NOE )=22.207     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1712.107        E(kin)=756.337       temperature=943.262    |
 | Etotal =955.770    grad(E)=102.627    E(BOND)=318.630    E(ANGL)=453.453    |
 | E(IMPR)=116.126    E(VDW )=19.692     E(CDIH)=32.648     E(NOE )=15.221     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1719.413        E(kin)=820.963       temperature=1023.859   |
 | Etotal =898.450    grad(E)=102.585    E(BOND)=254.419    E(ANGL)=460.054    |
 | E(IMPR)=115.274    E(VDW )=19.030     E(CDIH)=31.235     E(NOE )=18.438     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1697.466        E(kin)=790.163       temperature=985.447    |
 | Etotal =907.303    grad(E)=102.387    E(BOND)=300.738    E(ANGL)=432.457    |
 | E(IMPR)=110.174    E(VDW )=17.377     E(CDIH)=28.050     E(NOE )=18.508     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1688.748        E(kin)=891.515       temperature=1111.849   |
 | Etotal =797.233    grad(E)=92.272     E(BOND)=246.186    E(ANGL)=390.909    |
 | E(IMPR)=92.642     E(VDW )=15.682     E(CDIH)=34.381     E(NOE )=17.433     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1705.480        E(kin)=735.285       temperature=917.007    |
 | Etotal =970.195    grad(E)=101.762    E(BOND)=301.288    E(ANGL)=458.355    |
 | E(IMPR)=144.558    E(VDW )=14.887     E(CDIH)=22.231     E(NOE )=28.877     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1743.323        E(kin)=805.033       temperature=1003.993   |
 | Etotal =938.290    grad(E)=106.509    E(BOND)=289.293    E(ANGL)=440.167    |
 | E(IMPR)=135.578    E(VDW )=15.658     E(CDIH)=27.000     E(NOE )=30.595     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1712.076        E(kin)=794.690       temperature=991.093    |
 | Etotal =917.386    grad(E)=101.381    E(BOND)=331.991    E(ANGL)=410.124    |
 | E(IMPR)=115.463    E(VDW )=14.660     E(CDIH)=20.655     E(NOE )=24.494     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1711.076        E(kin)=771.560       temperature=962.248    |
 | Etotal =939.516    grad(E)=103.345    E(BOND)=275.755    E(ANGL)=467.081    |
 | E(IMPR)=138.651    E(VDW )=14.976     E(CDIH)=21.718     E(NOE )=21.334     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1700.877        E(kin)=791.533       temperature=987.156    |
 | Etotal =909.344    grad(E)=101.543    E(BOND)=283.717    E(ANGL)=420.609    |
 | E(IMPR)=136.042    E(VDW )=14.736     E(CDIH)=35.299     E(NOE )=18.941     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1734.720        E(kin)=822.375       temperature=1025.621   |
 | Etotal =912.345    grad(E)=101.104    E(BOND)=265.520    E(ANGL)=462.201    |
 | E(IMPR)=111.297    E(VDW )=16.959     E(CDIH)=32.706     E(NOE )=23.663     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1724.318        E(kin)=856.719       temperature=1068.453   |
 | Etotal =867.599    grad(E)=100.930    E(BOND)=303.417    E(ANGL)=382.174    |
 | E(IMPR)=110.179    E(VDW )=18.062     E(CDIH)=30.569     E(NOE )=23.198     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1713.453        E(kin)=824.980       temperature=1028.870   |
 | Etotal =888.473    grad(E)=101.154    E(BOND)=239.381    E(ANGL)=410.945    |
 | E(IMPR)=156.239    E(VDW )=18.620     E(CDIH)=28.640     E(NOE )=34.647     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1752.666        E(kin)=810.439       temperature=1010.734   |
 | Etotal =942.227    grad(E)=100.429    E(BOND)=321.779    E(ANGL)=447.593    |
 | E(IMPR)=112.197    E(VDW )=16.417     E(CDIH)=21.646     E(NOE )=22.595     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1670.778        E(kin)=840.845       temperature=1048.655   |
 | Etotal =829.934    grad(E)=98.920     E(BOND)=274.851    E(ANGL)=384.212    |
 | E(IMPR)=115.553    E(VDW )=15.533     E(CDIH)=21.847     E(NOE )=17.938     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1719.271        E(kin)=826.159       temperature=1030.340   |
 | Etotal =893.111    grad(E)=99.273     E(BOND)=296.449    E(ANGL)=392.001    |
 | E(IMPR)=136.776    E(VDW )=16.704     E(CDIH)=30.594     E(NOE )=20.587     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1716.673        E(kin)=785.310       temperature=979.395    |
 | Etotal =931.363    grad(E)=104.701    E(BOND)=298.001    E(ANGL)=439.914    |
 | E(IMPR)=119.532    E(VDW )=17.560     E(CDIH)=31.687     E(NOE )=24.669     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1732.719        E(kin)=839.564       temperature=1047.057   |
 | Etotal =893.156    grad(E)=96.207     E(BOND)=303.551    E(ANGL)=380.521    |
 | E(IMPR)=124.648    E(VDW )=17.859     E(CDIH)=39.939     E(NOE )=26.639     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1712.423        E(kin)=791.522       temperature=987.143    |
 | Etotal =920.901    grad(E)=103.873    E(BOND)=277.072    E(ANGL)=445.201    |
 | E(IMPR)=130.656    E(VDW )=19.168     E(CDIH)=26.903     E(NOE )=21.902     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1702.398        E(kin)=836.615       temperature=1043.380   |
 | Etotal =865.783    grad(E)=100.362    E(BOND)=268.209    E(ANGL)=399.959    |
 | E(IMPR)=127.890    E(VDW )=17.757     E(CDIH)=28.122     E(NOE )=23.846     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1699.463        E(kin)=791.120       temperature=986.641    |
 | Etotal =908.343    grad(E)=100.642    E(BOND)=281.709    E(ANGL)=424.041    |
 | E(IMPR)=127.949    E(VDW )=16.704     E(CDIH)=31.863     E(NOE )=26.078     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1709.480        E(kin)=810.406       temperature=1010.694   |
 | Etotal =899.073    grad(E)=100.874    E(BOND)=264.863    E(ANGL)=441.951    |
 | E(IMPR)=116.147    E(VDW )=15.581     E(CDIH)=29.913     E(NOE )=30.619     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1706.437        E(kin)=759.593       temperature=947.322    |
 | Etotal =946.844    grad(E)=103.777    E(BOND)=302.579    E(ANGL)=443.157    |
 | E(IMPR)=140.559    E(VDW )=16.800     E(CDIH)=22.902     E(NOE )=20.847     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1738.767        E(kin)=748.701       temperature=933.738    |
 | Etotal =990.066    grad(E)=102.824    E(BOND)=324.533    E(ANGL)=457.116    |
 | E(IMPR)=132.374    E(VDW )=16.501     E(CDIH)=30.804     E(NOE )=28.738     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1693.491        E(kin)=787.367       temperature=981.961    |
 | Etotal =906.124    grad(E)=100.769    E(BOND)=296.584    E(ANGL)=412.545    |
 | E(IMPR)=135.063    E(VDW )=14.741     E(CDIH)=33.330     E(NOE )=13.860     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1706.733        E(kin)=783.475       temperature=977.107    |
 | Etotal =923.258    grad(E)=102.476    E(BOND)=316.771    E(ANGL)=402.722    |
 | E(IMPR)=128.561    E(VDW )=14.850     E(CDIH)=37.540     E(NOE )=22.813     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1724.775        E(kin)=773.405       temperature=964.548    |
 | Etotal =951.370    grad(E)=102.844    E(BOND)=316.786    E(ANGL)=429.564    |
 | E(IMPR)=126.050    E(VDW )=15.997     E(CDIH)=35.103     E(NOE )=27.872     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1729.656        E(kin)=749.067       temperature=934.195    |
 | Etotal =980.590    grad(E)=105.654    E(BOND)=337.927    E(ANGL)=450.946    |
 | E(IMPR)=119.433    E(VDW )=15.796     E(CDIH)=39.205     E(NOE )=17.283     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1708.919        E(kin)=830.425       temperature=1035.661   |
 | Etotal =878.494    grad(E)=96.749     E(BOND)=285.919    E(ANGL)=424.267    |
 | E(IMPR)=100.990    E(VDW )=16.664     E(CDIH)=29.024     E(NOE )=21.629     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1695.106        E(kin)=791.461       temperature=987.067    |
 | Etotal =903.644    grad(E)=98.338     E(BOND)=264.920    E(ANGL)=421.962    |
 | E(IMPR)=131.053    E(VDW )=17.620     E(CDIH)=31.286     E(NOE )=36.803     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1719.606        E(kin)=833.673       temperature=1039.711   |
 | Etotal =885.933    grad(E)=99.678     E(BOND)=293.581    E(ANGL)=408.543    |
 | E(IMPR)=122.161    E(VDW )=17.269     E(CDIH)=28.941     E(NOE )=15.437     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1737.590        E(kin)=798.060       temperature=995.296    |
 | Etotal =939.530    grad(E)=102.184    E(BOND)=337.620    E(ANGL)=408.824    |
 | E(IMPR)=115.375    E(VDW )=16.644     E(CDIH)=37.051     E(NOE )=24.016     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1690.467        E(kin)=783.276       temperature=976.859    |
 | Etotal =907.191    grad(E)=97.274     E(BOND)=292.123    E(ANGL)=439.450    |
 | E(IMPR)=103.339    E(VDW )=17.584     E(CDIH)=29.929     E(NOE )=24.765     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1744.824        E(kin)=777.321       temperature=969.432    |
 | Etotal =967.503    grad(E)=103.932    E(BOND)=319.252    E(ANGL)=448.929    |
 | E(IMPR)=118.286    E(VDW )=19.320     E(CDIH)=42.613     E(NOE )=19.103     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1767.392        E(kin)=808.008       temperature=1007.703   |
 | Etotal =959.384    grad(E)=102.663    E(BOND)=312.546    E(ANGL)=420.377    |
 | E(IMPR)=138.534    E(VDW )=19.652     E(CDIH)=48.952     E(NOE )=19.322     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1714.221        E(kin)=823.534       temperature=1027.066   |
 | Etotal =890.687    grad(E)=97.878     E(BOND)=290.175    E(ANGL)=422.070    |
 | E(IMPR)=105.133    E(VDW )=17.197     E(CDIH)=40.450     E(NOE )=15.662     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1725.563        E(kin)=786.949       temperature=981.439    |
 | Etotal =938.614    grad(E)=102.276    E(BOND)=316.406    E(ANGL)=427.476    |
 | E(IMPR)=116.194    E(VDW )=15.832     E(CDIH)=32.615     E(NOE )=30.091     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1712.882        E(kin)=824.076       temperature=1027.742   |
 | Etotal =888.807    grad(E)=98.326     E(BOND)=266.808    E(ANGL)=420.462    |
 | E(IMPR)=144.546    E(VDW )=15.645     E(CDIH)=25.112     E(NOE )=16.235     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1708.003        E(kin)=810.972       temperature=1011.400   |
 | Etotal =897.031    grad(E)=100.756    E(BOND)=299.112    E(ANGL)=429.235    |
 | E(IMPR)=104.295    E(VDW )=16.681     E(CDIH)=28.202     E(NOE )=19.506     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1704.541        E(kin)=792.853       temperature=988.803    |
 | Etotal =911.687    grad(E)=101.533    E(BOND)=284.566    E(ANGL)=454.397    |
 | E(IMPR)=95.321     E(VDW )=17.025     E(CDIH)=34.294     E(NOE )=26.084     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1717.913        E(kin)=771.944       temperature=962.726    |
 | Etotal =945.969    grad(E)=97.489     E(BOND)=279.605    E(ANGL)=466.290    |
 | E(IMPR)=117.765    E(VDW )=17.048     E(CDIH)=33.979     E(NOE )=31.282     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1711.941        E(kin)=770.448       temperature=960.860    |
 | Etotal =941.493    grad(E)=106.992    E(BOND)=357.720    E(ANGL)=423.643    |
 | E(IMPR)=94.673     E(VDW )=16.746     E(CDIH)=31.953     E(NOE )=16.758     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1708.026        E(kin)=818.055       temperature=1020.232   |
 | Etotal =889.971    grad(E)=100.348    E(BOND)=268.145    E(ANGL)=440.966    |
 | E(IMPR)=108.105    E(VDW )=17.259     E(CDIH)=37.305     E(NOE )=18.192     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1704.908        E(kin)=763.334       temperature=951.988    |
 | Etotal =941.574    grad(E)=98.551     E(BOND)=312.356    E(ANGL)=441.979    |
 | E(IMPR)=103.219    E(VDW )=18.685     E(CDIH)=43.606     E(NOE )=21.729     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1717.053        E(kin)=844.418       temperature=1053.112   |
 | Etotal =872.635    grad(E)=97.161     E(BOND)=283.231    E(ANGL)=409.429    |
 | E(IMPR)=87.168     E(VDW )=18.671     E(CDIH)=48.716     E(NOE )=25.419     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1729.641        E(kin)=782.732       temperature=976.180    |
 | Etotal =946.909    grad(E)=103.589    E(BOND)=297.085    E(ANGL)=449.950    |
 | E(IMPR)=109.523    E(VDW )=18.895     E(CDIH)=49.221     E(NOE )=22.235     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1738.453        E(kin)=788.820       temperature=983.772    |
 | Etotal =949.634    grad(E)=104.202    E(BOND)=283.200    E(ANGL)=435.782    |
 | E(IMPR)=145.237    E(VDW )=18.758     E(CDIH)=45.599     E(NOE )=21.057     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1727.302        E(kin)=762.934       temperature=951.489    |
 | Etotal =964.368    grad(E)=106.220    E(BOND)=328.625    E(ANGL)=422.292    |
 | E(IMPR)=135.664    E(VDW )=18.777     E(CDIH)=36.213     E(NOE )=22.798     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1739.865        E(kin)=791.631       temperature=987.278    |
 | Etotal =948.234    grad(E)=106.477    E(BOND)=315.718    E(ANGL)=425.040    |
 | E(IMPR)=122.100    E(VDW )=18.243     E(CDIH)=28.179     E(NOE )=38.954     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1708.476        E(kin)=800.206       temperature=997.973    |
 | Etotal =908.270    grad(E)=99.390     E(BOND)=271.570    E(ANGL)=435.070    |
 | E(IMPR)=121.480    E(VDW )=16.937     E(CDIH)=35.616     E(NOE )=27.596     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1683.053        E(kin)=848.081       temperature=1057.680   |
 | Etotal =834.972    grad(E)=94.327     E(BOND)=287.279    E(ANGL)=367.009    |
 | E(IMPR)=104.672    E(VDW )=16.349     E(CDIH)=47.572     E(NOE )=12.091     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1711.432        E(kin)=852.650       temperature=1063.377   |
 | Etotal =858.782    grad(E)=91.954     E(BOND)=257.943    E(ANGL)=418.030    |
 | E(IMPR)=100.446    E(VDW )=17.646     E(CDIH)=44.212     E(NOE )=20.506     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1704.637        E(kin)=797.296       temperature=994.343    |
 | Etotal =907.342    grad(E)=99.281     E(BOND)=296.467    E(ANGL)=388.696    |
 | E(IMPR)=141.757    E(VDW )=17.280     E(CDIH)=45.096     E(NOE )=18.045     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1703.927        E(kin)=789.505       temperature=984.627    |
 | Etotal =914.422    grad(E)=100.565    E(BOND)=307.833    E(ANGL)=400.884    |
 | E(IMPR)=137.236    E(VDW )=15.898     E(CDIH)=40.269     E(NOE )=12.301     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1693.057        E(kin)=816.725       temperature=1018.574   |
 | Etotal =876.333    grad(E)=97.354     E(BOND)=292.878    E(ANGL)=412.571    |
 | E(IMPR)=107.759    E(VDW )=16.612     E(CDIH)=27.951     E(NOE )=18.562     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1692.309        E(kin)=814.259       temperature=1015.499   |
 | Etotal =878.050    grad(E)=100.878    E(BOND)=266.716    E(ANGL)=440.069    |
 | E(IMPR)=106.887    E(VDW )=15.603     E(CDIH)=29.801     E(NOE )=18.975     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1671.696        E(kin)=787.130       temperature=981.665    |
 | Etotal =884.566    grad(E)=100.902    E(BOND)=316.735    E(ANGL)=396.697    |
 | E(IMPR)=106.270    E(VDW )=16.641     E(CDIH)=29.607     E(NOE )=18.616     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1674.758        E(kin)=812.595       temperature=1013.424   |
 | Etotal =862.162    grad(E)=99.548     E(BOND)=279.295    E(ANGL)=409.090    |
 | E(IMPR)=112.585    E(VDW )=16.644     E(CDIH)=27.875     E(NOE )=16.672     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1685.352        E(kin)=796.576       temperature=993.446    |
 | Etotal =888.776    grad(E)=95.769     E(BOND)=281.514    E(ANGL)=423.299    |
 | E(IMPR)=106.153    E(VDW )=17.703     E(CDIH)=39.665     E(NOE )=20.443     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1710.221        E(kin)=802.390       temperature=1000.696   |
 | Etotal =907.831    grad(E)=97.884     E(BOND)=331.453    E(ANGL)=384.832    |
 | E(IMPR)=106.643    E(VDW )=17.791     E(CDIH)=46.387     E(NOE )=20.726     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1699.176        E(kin)=811.056       temperature=1011.504   |
 | Etotal =888.120    grad(E)=97.028     E(BOND)=301.288    E(ANGL)=398.700    |
 | E(IMPR)=99.751     E(VDW )=17.077     E(CDIH)=42.465     E(NOE )=28.838     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1714.144        E(kin)=735.221       temperature=916.926    |
 | Etotal =978.924    grad(E)=105.449    E(BOND)=312.057    E(ANGL)=471.104    |
 | E(IMPR)=105.211    E(VDW )=15.515     E(CDIH)=53.940     E(NOE )=21.097     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1718.661        E(kin)=830.463       temperature=1035.707   |
 | Etotal =888.199    grad(E)=95.675     E(BOND)=285.824    E(ANGL)=403.977    |
 | E(IMPR)=107.925    E(VDW )=15.170     E(CDIH)=63.963     E(NOE )=11.340     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1724.342        E(kin)=866.553       temperature=1080.718   |
 | Etotal =857.788    grad(E)=96.656     E(BOND)=270.157    E(ANGL)=372.743    |
 | E(IMPR)=111.419    E(VDW )=15.560     E(CDIH)=71.982     E(NOE )=15.927     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1747.327        E(kin)=827.820       temperature=1032.411   |
 | Etotal =919.508    grad(E)=99.984     E(BOND)=320.287    E(ANGL)=374.638    |
 | E(IMPR)=125.615    E(VDW )=16.352     E(CDIH)=71.070     E(NOE )=11.546     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1748.404        E(kin)=782.432       temperature=975.805    |
 | Etotal =965.973    grad(E)=106.087    E(BOND)=343.895    E(ANGL)=397.026    |
 | E(IMPR)=118.942    E(VDW )=15.285     E(CDIH)=62.260     E(NOE )=28.565     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1720.083        E(kin)=790.146       temperature=985.426    |
 | Etotal =929.937    grad(E)=104.947    E(BOND)=274.474    E(ANGL)=425.943    |
 | E(IMPR)=150.851    E(VDW )=15.846     E(CDIH)=45.278     E(NOE )=17.545     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1678.535        E(kin)=802.896       temperature=1001.327   |
 | Etotal =875.639    grad(E)=97.259     E(BOND)=303.589    E(ANGL)=417.754    |
 | E(IMPR)=88.774     E(VDW )=15.746     E(CDIH)=30.495     E(NOE )=19.281     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1713.989        E(kin)=805.727       temperature=1004.859   |
 | Etotal =908.261    grad(E)=100.708    E(BOND)=296.961    E(ANGL)=432.389    |
 | E(IMPR)=105.280    E(VDW )=15.686     E(CDIH)=34.605     E(NOE )=23.341     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1738.306        E(kin)=789.982       temperature=985.222    |
 | Etotal =948.324    grad(E)=105.257    E(BOND)=317.169    E(ANGL)=425.504    |
 | E(IMPR)=140.347    E(VDW )=14.423     E(CDIH)=27.175     E(NOE )=23.705     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1699.156        E(kin)=784.856       temperature=978.829    |
 | Etotal =914.300    grad(E)=106.944    E(BOND)=296.512    E(ANGL)=433.846    |
 | E(IMPR)=124.822    E(VDW )=14.507     E(CDIH)=31.840     E(NOE )=12.775     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1687.178        E(kin)=761.793       temperature=950.066    |
 | Etotal =925.385    grad(E)=104.153    E(BOND)=315.244    E(ANGL)=421.699    |
 | E(IMPR)=133.637    E(VDW )=13.734     E(CDIH)=30.956     E(NOE )=10.115     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1699.711        E(kin)=810.816       temperature=1011.205   |
 | Etotal =888.895    grad(E)=101.056    E(BOND)=292.410    E(ANGL)=421.077    |
 | E(IMPR)=114.362    E(VDW )=15.167     E(CDIH)=24.466     E(NOE )=21.412     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1705.418        E(kin)=765.016       temperature=954.086    |
 | Etotal =940.402    grad(E)=103.642    E(BOND)=326.928    E(ANGL)=422.843    |
 | E(IMPR)=120.970    E(VDW )=15.714     E(CDIH)=32.496     E(NOE )=21.451     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1731.841        E(kin)=779.159       temperature=971.724    |
 | Etotal =952.682    grad(E)=103.961    E(BOND)=292.142    E(ANGL)=451.219    |
 | E(IMPR)=133.404    E(VDW )=15.462     E(CDIH)=38.731     E(NOE )=21.723     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1716.606        E(kin)=820.591       temperature=1023.396   |
 | Etotal =896.015    grad(E)=102.601    E(BOND)=301.420    E(ANGL)=402.232    |
 | E(IMPR)=117.002    E(VDW )=13.889     E(CDIH)=29.226     E(NOE )=32.247     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1714.493        E(kin)=801.075       temperature=999.057    |
 | Etotal =913.417    grad(E)=104.028    E(BOND)=291.825    E(ANGL)=444.111    |
 | E(IMPR)=117.102    E(VDW )=14.059     E(CDIH)=28.826     E(NOE )=17.494     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1729.936        E(kin)=811.220       temperature=1011.708   |
 | Etotal =918.716    grad(E)=103.440    E(BOND)=302.883    E(ANGL)=433.835    |
 | E(IMPR)=124.575    E(VDW )=15.705     E(CDIH)=26.755     E(NOE )=14.963     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1699.144        E(kin)=825.976       temperature=1030.111   |
 | Etotal =873.168    grad(E)=99.876     E(BOND)=291.397    E(ANGL)=386.904    |
 | E(IMPR)=128.313    E(VDW )=15.341     E(CDIH)=28.986     E(NOE )=22.227     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1704.665        E(kin)=802.479       temperature=1000.808   |
 | Etotal =902.185    grad(E)=103.859    E(BOND)=288.589    E(ANGL)=409.650    |
 | E(IMPR)=148.841    E(VDW )=15.088     E(CDIH)=25.217     E(NOE )=14.799     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1702.441        E(kin)=797.631       temperature=994.762    |
 | Etotal =904.810    grad(E)=102.678    E(BOND)=335.041    E(ANGL)=426.725    |
 | E(IMPR)=86.158     E(VDW )=14.939     E(CDIH)=23.518     E(NOE )=18.429     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1705.504        E(kin)=767.139       temperature=956.734    |
 | Etotal =938.365    grad(E)=104.988    E(BOND)=306.298    E(ANGL)=417.768    |
 | E(IMPR)=152.494    E(VDW )=14.317     E(CDIH)=28.155     E(NOE )=19.332     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1674.733        E(kin)=822.595       temperature=1025.895   |
 | Etotal =852.138    grad(E)=99.767     E(BOND)=276.835    E(ANGL)=387.690    |
 | E(IMPR)=125.688    E(VDW )=13.795     E(CDIH)=33.290     E(NOE )=14.840     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1705.054        E(kin)=758.889       temperature=946.444    |
 | Etotal =946.165    grad(E)=101.768    E(BOND)=314.657    E(ANGL)=431.359    |
 | E(IMPR)=131.670    E(VDW )=14.284     E(CDIH)=36.547     E(NOE )=17.648     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1714.087        E(kin)=781.360       temperature=974.469    |
 | Etotal =932.727    grad(E)=103.893    E(BOND)=295.736    E(ANGL)=433.373    |
 | E(IMPR)=127.253    E(VDW )=15.594     E(CDIH)=38.984     E(NOE )=21.788     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1722.513        E(kin)=821.637       temperature=1024.700   |
 | Etotal =900.876    grad(E)=100.266    E(BOND)=284.854    E(ANGL)=422.997    |
 | E(IMPR)=113.951    E(VDW )=17.604     E(CDIH)=39.172     E(NOE )=22.297     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1751.885        E(kin)=795.362       temperature=991.931    |
 | Etotal =956.524    grad(E)=106.431    E(BOND)=330.633    E(ANGL)=406.783    |
 | E(IMPR)=145.923    E(VDW )=17.923     E(CDIH)=37.364     E(NOE )=17.898     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1746.116        E(kin)=835.280       temperature=1041.715   |
 | Etotal =910.837    grad(E)=102.298    E(BOND)=267.531    E(ANGL)=437.703    |
 | E(IMPR)=119.850    E(VDW )=17.901     E(CDIH)=43.164     E(NOE )=24.687     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1714.128        E(kin)=816.950       temperature=1018.855   |
 | Etotal =897.178    grad(E)=99.678     E(BOND)=325.908    E(ANGL)=363.952    |
 | E(IMPR)=125.635    E(VDW )=16.771     E(CDIH)=44.797     E(NOE )=20.115     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1732.137        E(kin)=787.983       temperature=982.729    |
 | Etotal =944.154    grad(E)=100.780    E(BOND)=279.574    E(ANGL)=456.509    |
 | E(IMPR)=131.968    E(VDW )=16.271     E(CDIH)=39.913     E(NOE )=19.920     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1731.450        E(kin)=797.054       temperature=994.042    |
 | Etotal =934.395    grad(E)=103.361    E(BOND)=334.808    E(ANGL)=401.871    |
 | E(IMPR)=120.676    E(VDW )=16.346     E(CDIH)=41.499     E(NOE )=19.196     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1719.095        E(kin)=784.559       temperature=978.458    |
 | Etotal =934.536    grad(E)=101.239    E(BOND)=315.185    E(ANGL)=406.761    |
 | E(IMPR)=146.577    E(VDW )=16.150     E(CDIH)=34.388     E(NOE )=15.475     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1711.822        E(kin)=787.044       temperature=981.557    |
 | Etotal =924.778    grad(E)=99.876     E(BOND)=341.397    E(ANGL)=405.407    |
 | E(IMPR)=107.607    E(VDW )=15.813     E(CDIH)=31.694     E(NOE )=22.860     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1728.072        E(kin)=789.853       temperature=985.061    |
 | Etotal =938.218    grad(E)=104.620    E(BOND)=335.609    E(ANGL)=412.950    |
 | E(IMPR)=124.576    E(VDW )=16.808     E(CDIH)=33.283     E(NOE )=14.992     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1709.745        E(kin)=817.207       temperature=1019.175   |
 | Etotal =892.537    grad(E)=102.549    E(BOND)=282.563    E(ANGL)=428.115    |
 | E(IMPR)=112.685    E(VDW )=16.149     E(CDIH)=33.416     E(NOE )=19.610     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1711.284        E(kin)=850.504       temperature=1060.702   |
 | Etotal =860.780    grad(E)=99.290     E(BOND)=268.176    E(ANGL)=417.280    |
 | E(IMPR)=108.561    E(VDW )=15.194     E(CDIH)=38.350     E(NOE )=13.220     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1755.432        E(kin)=788.375       temperature=983.218    |
 | Etotal =967.057    grad(E)=107.357    E(BOND)=275.469    E(ANGL)=477.576    |
 | E(IMPR)=146.554    E(VDW )=15.045     E(CDIH)=38.734     E(NOE )=13.679     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1712.873        E(kin)=828.091       temperature=1032.749   |
 | Etotal =884.782    grad(E)=99.968     E(BOND)=349.513    E(ANGL)=358.616    |
 | E(IMPR)=106.059    E(VDW )=13.378     E(CDIH)=31.684     E(NOE )=25.532     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1722.712        E(kin)=824.660       temperature=1028.470   |
 | Etotal =898.052    grad(E)=104.819    E(BOND)=310.536    E(ANGL)=400.834    |
 | E(IMPR)=127.010    E(VDW )=15.466     E(CDIH)=31.239     E(NOE )=12.967     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1744.003        E(kin)=805.866       temperature=1005.032   |
 | Etotal =938.137    grad(E)=102.433    E(BOND)=319.172    E(ANGL)=407.123    |
 | E(IMPR)=139.278    E(VDW )=15.941     E(CDIH)=41.169     E(NOE )=15.453     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1733.663        E(kin)=841.483       temperature=1049.451   |
 | Etotal =892.180    grad(E)=98.152     E(BOND)=311.844    E(ANGL)=377.467    |
 | E(IMPR)=125.694    E(VDW )=15.663     E(CDIH)=41.987     E(NOE )=19.526     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1723.462        E(kin)=847.753       temperature=1057.270   |
 | Etotal =875.709    grad(E)=98.794     E(BOND)=291.484    E(ANGL)=400.066    |
 | E(IMPR)=113.590    E(VDW )=15.315     E(CDIH)=40.904     E(NOE )=14.350     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1711.363        E(kin)=830.045       temperature=1035.186   |
 | Etotal =881.317    grad(E)=100.311    E(BOND)=282.675    E(ANGL)=388.399    |
 | E(IMPR)=141.101    E(VDW )=16.083     E(CDIH)=33.075     E(NOE )=19.985     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1715.244        E(kin)=766.321       temperature=955.713    |
 | Etotal =948.924    grad(E)=99.927     E(BOND)=350.107    E(ANGL)=398.032    |
 | E(IMPR)=134.566    E(VDW )=15.726     E(CDIH)=29.758     E(NOE )=20.735     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1728.376        E(kin)=778.560       temperature=970.977    |
 | Etotal =949.816    grad(E)=104.654    E(BOND)=333.925    E(ANGL)=415.165    |
 | E(IMPR)=121.553    E(VDW )=15.850     E(CDIH)=32.656     E(NOE )=30.667     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1730.180        E(kin)=794.608       temperature=990.991    |
 | Etotal =935.573    grad(E)=101.050    E(BOND)=271.104    E(ANGL)=448.810    |
 | E(IMPR)=139.402    E(VDW )=15.696     E(CDIH)=32.170     E(NOE )=28.390     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1732.100        E(kin)=771.039       temperature=961.597    |
 | Etotal =961.061    grad(E)=105.635    E(BOND)=328.799    E(ANGL)=430.401    |
 | E(IMPR)=125.556    E(VDW )=15.022     E(CDIH)=30.416     E(NOE )=30.868     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1702.654        E(kin)=798.286       temperature=995.578    |
 | Etotal =904.368    grad(E)=97.837     E(BOND)=270.849    E(ANGL)=438.541    |
 | E(IMPR)=117.478    E(VDW )=14.909     E(CDIH)=36.612     E(NOE )=25.980     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3121.293        E(kin)=816.959       temperature=1018.867   |
 | Etotal =2304.333   grad(E)=121.046    E(BOND)=288.390    E(ANGL)=434.580    |
 | E(IMPR)=99.032     E(VDW )=9.802      E(CDIH)=1455.956   E(NOE )=16.572     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1504.855        E(kin)=788.813       temperature=983.764    |
 | Etotal =716.042    grad(E)=78.018     E(BOND)=189.198    E(ANGL)=330.246    |
 | E(IMPR)=85.608     E(VDW )=14.990     E(CDIH)=21.744     E(NOE )=74.256     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03554     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1510.038        E(kin)=788.813       temperature=983.764    |
 | Etotal =721.225    grad(E)=78.021     E(BOND)=189.198    E(ANGL)=330.246    |
 | E(IMPR)=85.608     E(VDW )=20.173     E(CDIH)=21.744     E(NOE )=74.256     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1554.592        E(kin)=722.489       temperature=901.048    |
 | Etotal =832.104    grad(E)=78.232     E(BOND)=195.428    E(ANGL)=368.093    |
 | E(IMPR)=83.076     E(VDW )=48.532     E(CDIH)=43.235     E(NOE )=93.739     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00116     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1572.795        E(kin)=722.489       temperature=901.048    |
 | Etotal =850.306    grad(E)=78.238     E(BOND)=195.428    E(ANGL)=368.093    |
 | E(IMPR)=83.076     E(VDW )=66.735     E(CDIH)=43.235     E(NOE )=93.739     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1400.530        E(kin)=646.748       temperature=806.588    |
 | Etotal =753.782    grad(E)=77.538     E(BOND)=215.276    E(ANGL)=326.526    |
 | E(IMPR)=86.659     E(VDW )=32.068     E(CDIH)=51.709     E(NOE )=41.543     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.948927     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1412.163        E(kin)=646.748       temperature=806.588    |
 | Etotal =765.415    grad(E)=77.537     E(BOND)=215.276    E(ANGL)=326.526    |
 | E(IMPR)=86.659     E(VDW )=43.702     E(CDIH)=51.709     E(NOE )=41.543     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1342.310        E(kin)=644.271       temperature=803.499    |
 | Etotal =698.039    grad(E)=77.484     E(BOND)=184.130    E(ANGL)=287.415    |
 | E(IMPR)=86.113     E(VDW )=21.827     E(CDIH)=24.101     E(NOE )=94.453     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00437     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1349.524        E(kin)=644.271       temperature=803.499    |
 | Etotal =705.253    grad(E)=77.490     E(BOND)=184.130    E(ANGL)=287.415    |
 | E(IMPR)=86.113     E(VDW )=29.041     E(CDIH)=24.101     E(NOE )=94.453     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1267.229        E(kin)=576.574       temperature=719.072    |
 | Etotal =690.655    grad(E)=76.818     E(BOND)=222.518    E(ANGL)=271.564    |
 | E(IMPR)=75.336     E(VDW )=29.839     E(CDIH)=12.524     E(NOE )=78.875     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.958762     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1277.153        E(kin)=576.574       temperature=719.072    |
 | Etotal =700.579    grad(E)=76.820     E(BOND)=222.518    E(ANGL)=271.564    |
 | E(IMPR)=75.336     E(VDW )=39.762     E(CDIH)=12.524     E(NOE )=78.875     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1251.829        E(kin)=564.426       temperature=703.921    |
 | Etotal =687.403    grad(E)=76.920     E(BOND)=178.141    E(ANGL)=321.408    |
 | E(IMPR)=68.031     E(VDW )=28.504     E(CDIH)=16.880     E(NOE )=74.439     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00560     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1260.532        E(kin)=564.426       temperature=703.921    |
 | Etotal =696.106    grad(E)=76.938     E(BOND)=178.141    E(ANGL)=321.408    |
 | E(IMPR)=68.031     E(VDW )=37.207     E(CDIH)=16.880     E(NOE )=74.439     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1123.012        E(kin)=496.509       temperature=619.219    |
 | Etotal =626.503    grad(E)=71.038     E(BOND)=166.771    E(ANGL)=261.361    |
 | E(IMPR)=66.752     E(VDW )=37.929     E(CDIH)=24.597     E(NOE )=69.093     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.952644     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1135.113        E(kin)=496.509       temperature=619.219    |
 | Etotal =638.603    grad(E)=71.033     E(BOND)=166.771    E(ANGL)=261.361    |
 | E(IMPR)=66.752     E(VDW )=50.029     E(CDIH)=24.597     E(NOE )=69.093     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1061.184        E(kin)=471.946       temperature=588.584    |
 | Etotal =589.238    grad(E)=73.286     E(BOND)=160.833    E(ANGL)=252.838    |
 | E(IMPR)=63.784     E(VDW )=26.013     E(CDIH)=41.064     E(NOE )=44.706     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.980974     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1068.143        E(kin)=471.946       temperature=588.584    |
 | Etotal =596.197    grad(E)=73.295     E(BOND)=160.833    E(ANGL)=252.838    |
 | E(IMPR)=63.784     E(VDW )=32.972     E(CDIH)=41.064     E(NOE )=44.706     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=991.745         E(kin)=415.903       temperature=518.692    |
 | Etotal =575.841    grad(E)=73.930     E(BOND)=160.781    E(ANGL)=227.810    |
 | E(IMPR)=67.031     E(VDW )=29.060     E(CDIH)=35.195     E(NOE )=55.963     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.943076     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=999.335         E(kin)=415.903       temperature=518.692    |
 | Etotal =583.431    grad(E)=73.946     E(BOND)=160.781    E(ANGL)=227.810    |
 | E(IMPR)=67.031     E(VDW )=36.650     E(CDIH)=35.195     E(NOE )=55.963     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=905.166         E(kin)=400.900       temperature=499.981    |
 | Etotal =504.266    grad(E)=63.675     E(BOND)=119.108    E(ANGL)=220.567    |
 | E(IMPR)=48.403     E(VDW )=34.270     E(CDIH)=26.708     E(NOE )=55.210     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999962     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=913.796         E(kin)=400.900       temperature=499.981    |
 | Etotal =512.896    grad(E)=63.673     E(BOND)=119.108    E(ANGL)=220.567    |
 | E(IMPR)=48.403     E(VDW )=42.901     E(CDIH)=26.708     E(NOE )=55.210     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=846.861         E(kin)=364.752       temperature=454.899    |
 | Etotal =482.109    grad(E)=68.894     E(BOND)=117.827    E(ANGL)=199.610    |
 | E(IMPR)=57.897     E(VDW )=30.181     E(CDIH)=20.198     E(NOE )=56.396     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01089     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=853.777         E(kin)=364.752       temperature=454.899    |
 | Etotal =489.025    grad(E)=68.894     E(BOND)=117.827    E(ANGL)=199.610    |
 | E(IMPR)=57.897     E(VDW )=37.097     E(CDIH)=20.198     E(NOE )=56.396     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=758.694         E(kin)=319.803       temperature=398.841    |
 | Etotal =438.891    grad(E)=66.217     E(BOND)=108.623    E(ANGL)=181.214    |
 | E(IMPR)=48.893     E(VDW )=16.955     E(CDIH)=11.430     E(NOE )=71.775     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997102     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=760.749         E(kin)=319.803       temperature=398.841    |
 | Etotal =440.946    grad(E)=66.237     E(BOND)=108.623    E(ANGL)=181.214    |
 | E(IMPR)=48.893     E(VDW )=19.011     E(CDIH)=11.430     E(NOE )=71.775     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=676.484         E(kin)=289.703       temperature=361.301    |
 | Etotal =386.781    grad(E)=56.491     E(BOND)=89.362     E(ANGL)=147.037    |
 | E(IMPR)=45.490     E(VDW )=24.069     E(CDIH)=28.219     E(NOE )=52.604     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03229     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=679.794         E(kin)=289.703       temperature=361.301    |
 | Etotal =390.092    grad(E)=56.514     E(BOND)=89.362     E(ANGL)=147.037    |
 | E(IMPR)=45.490     E(VDW )=27.379     E(CDIH)=28.219     E(NOE )=52.604     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=596.795         E(kin)=230.662       temperature=287.668    |
 | Etotal =366.133    grad(E)=54.850     E(BOND)=92.634     E(ANGL)=136.631    |
 | E(IMPR)=43.446     E(VDW )=25.533     E(CDIH)=8.450      E(NOE )=59.438     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.958895     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=599.067         E(kin)=230.662       temperature=287.668    |
 | Etotal =368.405    grad(E)=54.876     E(BOND)=92.634     E(ANGL)=136.631    |
 | E(IMPR)=43.446     E(VDW )=27.805     E(CDIH)=8.450      E(NOE )=59.438     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=517.875         E(kin)=193.919       temperature=241.845    |
 | Etotal =323.956    grad(E)=50.891     E(BOND)=74.188     E(ANGL)=125.156    |
 | E(IMPR)=28.650     E(VDW )=12.531     E(CDIH)=16.880     E(NOE )=66.550     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967381     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=517.446         E(kin)=193.919       temperature=241.845    |
 | Etotal =323.527    grad(E)=50.898     E(BOND)=74.188     E(ANGL)=125.156    |
 | E(IMPR)=28.650     E(VDW )=12.102     E(CDIH)=16.880     E(NOE )=66.550     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=432.947         E(kin)=163.501       temperature=203.910    |
 | Etotal =269.446    grad(E)=47.431     E(BOND)=66.711     E(ANGL)=89.706     |
 | E(IMPR)=26.229     E(VDW )=11.499     E(CDIH)=10.427     E(NOE )=64.874     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01955     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=432.153         E(kin)=163.501       temperature=203.910    |
 | Etotal =268.652    grad(E)=47.449     E(BOND)=66.711     E(ANGL)=89.706     |
 | E(IMPR)=26.229     E(VDW )=10.705     E(CDIH)=10.427     E(NOE )=64.874     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=349.388         E(kin)=120.089       temperature=149.769    |
 | Etotal =229.299    grad(E)=40.861     E(BOND)=49.475     E(ANGL)=81.132     |
 | E(IMPR)=18.634     E(VDW )=10.516     E(CDIH)=15.456     E(NOE )=54.086     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.998458     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=348.711         E(kin)=120.089       temperature=149.769    |
 | Etotal =228.621    grad(E)=40.869     E(BOND)=49.475     E(ANGL)=81.132     |
 | E(IMPR)=18.634     E(VDW )=9.838      E(CDIH)=15.456     E(NOE )=54.086     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=263.948         E(kin)=80.164        temperature=99.976     |
 | Etotal =183.784    grad(E)=34.168     E(BOND)=33.059     E(ANGL)=57.234     |
 | E(IMPR)=16.037     E(VDW )=4.482      E(CDIH)=12.934     E(NOE )=60.039     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999763     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =129.065    grad(E)=2.765      E(BOND)=4.593      E(ANGL)=21.850     |
 | E(IMPR)=4.460      E(VDW )=25.955     E(CDIH)=12.482     E(NOE )=59.726     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =123.867    grad(E)=1.345      E(BOND)=4.511      E(ANGL)=21.616     |
 | E(IMPR)=3.648      E(VDW )=23.325     E(CDIH)=10.572     E(NOE )=60.195     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.389    grad(E)=1.600      E(BOND)=4.645      E(ANGL)=21.111     |
 | E(IMPR)=3.617      E(VDW )=22.057     E(CDIH)=10.104     E(NOE )=59.855     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.506    grad(E)=1.589      E(BOND)=4.392      E(ANGL)=20.848     |
 | E(IMPR)=3.627      E(VDW )=20.627     E(CDIH)=10.381     E(NOE )=59.631     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.387    grad(E)=1.170      E(BOND)=4.325      E(ANGL)=20.715     |
 | E(IMPR)=3.116      E(VDW )=19.852     E(CDIH)=10.582     E(NOE )=59.796     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.589    grad(E)=0.794      E(BOND)=4.332      E(ANGL)=20.323     |
 | E(IMPR)=3.231      E(VDW )=19.166     E(CDIH)=10.539     E(NOE )=59.999     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.064    grad(E)=0.687      E(BOND)=4.387      E(ANGL)=19.686     |
 | E(IMPR)=3.225      E(VDW )=19.085     E(CDIH)=10.298     E(NOE )=60.383     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.594    grad(E)=0.836      E(BOND)=4.347      E(ANGL)=19.353     |
 | E(IMPR)=3.316      E(VDW )=18.899     E(CDIH)=10.091     E(NOE )=60.588     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.086    grad(E)=0.796      E(BOND)=4.246      E(ANGL)=19.519     |
 | E(IMPR)=3.293      E(VDW )=18.631     E(CDIH)=10.133     E(NOE )=60.264     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.604    grad(E)=0.709      E(BOND)=4.156      E(ANGL)=19.738     |
 | E(IMPR)=3.230      E(VDW )=17.929     E(CDIH)=10.419     E(NOE )=60.132     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.088    grad(E)=0.951      E(BOND)=4.051      E(ANGL)=19.676     |
 | E(IMPR)=3.372      E(VDW )=17.592     E(CDIH)=10.461     E(NOE )=59.935     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.330    grad(E)=1.054      E(BOND)=3.833      E(ANGL)=19.238     |
 | E(IMPR)=3.209      E(VDW )=17.428     E(CDIH)=10.232     E(NOE )=60.390     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.786    grad(E)=0.727      E(BOND)=3.806      E(ANGL)=18.764     |
 | E(IMPR)=3.164      E(VDW )=17.717     E(CDIH)=9.996      E(NOE )=60.338     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.281    grad(E)=0.657      E(BOND)=4.025      E(ANGL)=18.952     |
 | E(IMPR)=3.195      E(VDW )=17.351     E(CDIH)=10.131     E(NOE )=59.627     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.709    grad(E)=0.778      E(BOND)=4.063      E(ANGL)=18.939     |
 | E(IMPR)=3.182      E(VDW )=17.019     E(CDIH)=10.311     E(NOE )=59.194     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.312    grad(E)=0.449      E(BOND)=3.894      E(ANGL)=18.944     |
 | E(IMPR)=3.308      E(VDW )=16.951     E(CDIH)=10.349     E(NOE )=58.867     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.107    grad(E)=0.447      E(BOND)=3.891      E(ANGL)=18.805     |
 | E(IMPR)=3.274      E(VDW )=17.081     E(CDIH)=10.364     E(NOE )=58.692     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.907    grad(E)=0.410      E(BOND)=3.829      E(ANGL)=18.867     |
 | E(IMPR)=3.292      E(VDW )=17.209     E(CDIH)=10.351     E(NOE )=58.359     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.573    grad(E)=0.637      E(BOND)=3.743      E(ANGL)=18.857     |
 | E(IMPR)=3.263      E(VDW )=16.891     E(CDIH)=10.349     E(NOE )=58.469     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.289    grad(E)=0.499      E(BOND)=3.795      E(ANGL)=18.860     |
 | E(IMPR)=3.264      E(VDW )=16.605     E(CDIH)=10.341     E(NOE )=58.424     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.115    grad(E)=0.482      E(BOND)=3.722      E(ANGL)=18.904     |
 | E(IMPR)=3.278      E(VDW )=16.650     E(CDIH)=10.415     E(NOE )=58.146     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.873    grad(E)=0.600      E(BOND)=3.661      E(ANGL)=18.745     |
 | E(IMPR)=3.283      E(VDW )=16.525     E(CDIH)=10.629     E(NOE )=58.030     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.672    grad(E)=0.512      E(BOND)=3.666      E(ANGL)=18.818     |
 | E(IMPR)=3.324      E(VDW )=16.384     E(CDIH)=10.652     E(NOE )=57.829     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.452    grad(E)=0.336      E(BOND)=3.795      E(ANGL)=19.176     |
 | E(IMPR)=3.319      E(VDW )=16.282     E(CDIH)=10.617     E(NOE )=57.263     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.258    grad(E)=0.517      E(BOND)=3.742      E(ANGL)=19.232     |
 | E(IMPR)=3.346      E(VDW )=16.337     E(CDIH)=10.747     E(NOE )=56.855     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.067    grad(E)=0.466      E(BOND)=3.718      E(ANGL)=18.956     |
 | E(IMPR)=3.314      E(VDW )=16.465     E(CDIH)=10.873     E(NOE )=56.740     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.918    grad(E)=0.480      E(BOND)=3.640      E(ANGL)=18.788     |
 | E(IMPR)=3.291      E(VDW )=16.369     E(CDIH)=11.056     E(NOE )=56.774     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.754    grad(E)=0.506      E(BOND)=3.690      E(ANGL)=18.633     |
 | E(IMPR)=3.199      E(VDW )=16.326     E(CDIH)=11.337     E(NOE )=56.568     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.615    grad(E)=0.429      E(BOND)=3.729      E(ANGL)=18.568     |
 | E(IMPR)=3.208      E(VDW )=16.396     E(CDIH)=11.355     E(NOE )=56.358     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.477    grad(E)=0.283      E(BOND)=3.592      E(ANGL)=18.561     |
 | E(IMPR)=3.250      E(VDW )=16.452     E(CDIH)=11.387     E(NOE )=56.235     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.378    grad(E)=0.361      E(BOND)=3.505      E(ANGL)=18.636     |
 | E(IMPR)=3.277      E(VDW )=16.543     E(CDIH)=11.383     E(NOE )=56.033     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.242    grad(E)=0.409      E(BOND)=3.534      E(ANGL)=18.573     |
 | E(IMPR)=3.215      E(VDW )=16.556     E(CDIH)=11.466     E(NOE )=55.897     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0001 -----------------------
 | Etotal =109.103    grad(E)=0.412      E(BOND)=3.629      E(ANGL)=18.382     |
 | E(IMPR)=3.234      E(VDW )=16.401     E(CDIH)=11.478     E(NOE )=55.979     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.997    grad(E)=0.315      E(BOND)=3.692      E(ANGL)=18.371     |
 | E(IMPR)=3.275      E(VDW )=16.389     E(CDIH)=11.537     E(NOE )=55.734     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.916    grad(E)=0.326      E(BOND)=3.682      E(ANGL)=18.392     |
 | E(IMPR)=3.256      E(VDW )=16.380     E(CDIH)=11.538     E(NOE )=55.668     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.833    grad(E)=0.234      E(BOND)=3.562      E(ANGL)=18.398     |
 | E(IMPR)=3.281      E(VDW )=16.248     E(CDIH)=11.335     E(NOE )=56.010     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.738    grad(E)=0.345      E(BOND)=3.475      E(ANGL)=18.583     |
 | E(IMPR)=3.219      E(VDW )=16.181     E(CDIH)=11.000     E(NOE )=56.280     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.660    grad(E)=0.269      E(BOND)=3.501      E(ANGL)=18.505     |
 | E(IMPR)=3.240      E(VDW )=16.167     E(CDIH)=11.033     E(NOE )=56.214     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.591    grad(E)=0.304      E(BOND)=3.601      E(ANGL)=18.438     |
 | E(IMPR)=3.251      E(VDW )=16.182     E(CDIH)=11.195     E(NOE )=55.925     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.486    grad(E)=0.362      E(BOND)=3.603      E(ANGL)=18.264     |
 | E(IMPR)=3.261      E(VDW )=16.109     E(CDIH)=11.161     E(NOE )=56.089     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.070 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.070  E(NOE)=  40.986

 NOEPRI: RMS diff. =   0.083,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.083,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.825976E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.407  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.658
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.228  Energy=    0.034 C=    1.000 Equil=  -31.762 Delta=  -10.534
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.763
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.76277     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.363960E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.492
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.491700     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.387
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.386948     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_54.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_54.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    55.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.213540988E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.12631     -0.17565      0.29949
         ang. mom. [amu A/ps]  :   1246.17076 -58535.70302 107671.35460
         kin. ener. [Kcal/mol] :      4.38787
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1591.896        E(kin)=812.367       temperature=1013.140   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1917.749        E(kin)=768.616       temperature=958.575    |
 | Etotal =1149.133   grad(E)=60.234     E(BOND)=240.396    E(ANGL)=390.849    |
 | E(IMPR)=75.433     E(VDW )=11.604     E(CDIH)=121.397    E(NOE )=309.453    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1800.021        E(kin)=812.384       temperature=1013.161   |
 | Etotal =987.637    grad(E)=55.517     E(BOND)=214.524    E(ANGL)=343.708    |
 | E(IMPR)=72.815     E(VDW )=13.774     E(CDIH)=98.779     E(NOE )=244.036    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1791.036        E(kin)=844.846       temperature=1053.646   |
 | Etotal =946.189    grad(E)=56.481     E(BOND)=180.264    E(ANGL)=414.689    |
 | E(IMPR)=65.364     E(VDW )=17.312     E(CDIH)=92.457     E(NOE )=176.104    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1736.997        E(kin)=793.001       temperature=988.987    |
 | Etotal =943.996    grad(E)=56.103     E(BOND)=198.105    E(ANGL)=366.769    |
 | E(IMPR)=99.645     E(VDW )=19.787     E(CDIH)=81.166     E(NOE )=178.525    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1764.076        E(kin)=819.081       temperature=1021.512   |
 | Etotal =944.995    grad(E)=52.585     E(BOND)=181.419    E(ANGL)=382.165    |
 | E(IMPR)=83.964     E(VDW )=21.031     E(CDIH)=97.554     E(NOE )=178.861    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1733.373        E(kin)=773.543       temperature=964.720    |
 | Etotal =959.830    grad(E)=57.488     E(BOND)=228.461    E(ANGL)=372.148    |
 | E(IMPR)=106.947    E(VDW )=21.479     E(CDIH)=89.247     E(NOE )=141.547    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1654.636        E(kin)=773.651       temperature=964.855    |
 | Etotal =880.985    grad(E)=55.705     E(BOND)=208.830    E(ANGL)=361.369    |
 | E(IMPR)=69.424     E(VDW )=19.791     E(CDIH)=84.695     E(NOE )=136.875    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1626.098        E(kin)=773.632       temperature=964.831    |
 | Etotal =852.465    grad(E)=55.126     E(BOND)=199.510    E(ANGL)=327.741    |
 | E(IMPR)=79.775     E(VDW )=19.440     E(CDIH)=80.973     E(NOE )=145.027    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1659.836        E(kin)=779.689       temperature=972.385    |
 | Etotal =880.147    grad(E)=55.927     E(BOND)=180.450    E(ANGL)=387.688    |
 | E(IMPR)=86.471     E(VDW )=20.178     E(CDIH)=86.911     E(NOE )=118.449    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1717.498        E(kin)=822.734       temperature=1026.068   |
 | Etotal =894.764    grad(E)=55.084     E(BOND)=174.826    E(ANGL)=381.142    |
 | E(IMPR)=106.583    E(VDW )=17.456     E(CDIH)=90.843     E(NOE )=123.914    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1703.507        E(kin)=804.511       temperature=1003.342   |
 | Etotal =898.996    grad(E)=55.532     E(BOND)=190.174    E(ANGL)=400.513    |
 | E(IMPR)=83.019     E(VDW )=14.859     E(CDIH)=77.110     E(NOE )=133.320    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1660.803        E(kin)=816.439       temperature=1018.217   |
 | Etotal =844.364    grad(E)=54.564     E(BOND)=190.888    E(ANGL)=356.972    |
 | E(IMPR)=96.863     E(VDW )=13.927     E(CDIH)=66.538     E(NOE )=119.176    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1590.538        E(kin)=801.697       temperature=999.832    |
 | Etotal =788.841    grad(E)=56.302     E(BOND)=201.806    E(ANGL)=301.572    |
 | E(IMPR)=92.265     E(VDW )=16.018     E(CDIH)=77.617     E(NOE )=99.563     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1593.939        E(kin)=767.546       temperature=957.241    |
 | Etotal =826.392    grad(E)=54.354     E(BOND)=183.019    E(ANGL)=367.061    |
 | E(IMPR)=77.974     E(VDW )=18.880     E(CDIH)=80.771     E(NOE )=98.688     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1598.458        E(kin)=799.584       temperature=997.197    |
 | Etotal =798.874    grad(E)=54.032     E(BOND)=186.852    E(ANGL)=349.516    |
 | E(IMPR)=73.096     E(VDW )=20.647     E(CDIH)=81.637     E(NOE )=87.125     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1627.572        E(kin)=770.447       temperature=960.859    |
 | Etotal =857.126    grad(E)=55.579     E(BOND)=234.505    E(ANGL)=329.497    |
 | E(IMPR)=86.062     E(VDW )=22.423     E(CDIH)=113.424    E(NOE )=71.214     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1600.044        E(kin)=807.222       temperature=1006.723   |
 | Etotal =792.822    grad(E)=54.780     E(BOND)=190.917    E(ANGL)=333.346    |
 | E(IMPR)=102.522    E(VDW )=22.129     E(CDIH)=99.662     E(NOE )=44.247     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1568.790        E(kin)=806.428       temperature=1005.732   |
 | Etotal =762.363    grad(E)=55.916     E(BOND)=199.010    E(ANGL)=295.403    |
 | E(IMPR)=114.373    E(VDW )=23.365     E(CDIH)=85.248     E(NOE )=44.964     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1574.465        E(kin)=830.132       temperature=1035.294   |
 | Etotal =744.333    grad(E)=52.203     E(BOND)=184.106    E(ANGL)=324.362    |
 | E(IMPR)=92.582     E(VDW )=23.008     E(CDIH)=93.838     E(NOE )=26.437     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1563.661        E(kin)=833.783       temperature=1039.848   |
 | Etotal =729.878    grad(E)=54.625     E(BOND)=174.130    E(ANGL)=343.277    |
 | E(IMPR)=87.936     E(VDW )=17.686     E(CDIH)=82.483     E(NOE )=24.365     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1514.903        E(kin)=790.871       temperature=986.331    |
 | Etotal =724.031    grad(E)=51.191     E(BOND)=196.698    E(ANGL)=305.380    |
 | E(IMPR)=86.016     E(VDW )=19.462     E(CDIH)=91.597     E(NOE )=24.878     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1551.718        E(kin)=790.101       temperature=985.370    |
 | Etotal =761.617    grad(E)=53.070     E(BOND)=174.301    E(ANGL)=349.831    |
 | E(IMPR)=93.857     E(VDW )=23.488     E(CDIH)=90.031     E(NOE )=30.110     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1574.017        E(kin)=827.766       temperature=1032.344   |
 | Etotal =746.251    grad(E)=51.733     E(BOND)=174.772    E(ANGL)=330.032    |
 | E(IMPR)=94.040     E(VDW )=23.135     E(CDIH)=94.406     E(NOE )=29.866     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1566.979        E(kin)=819.628       temperature=1022.194   |
 | Etotal =747.351    grad(E)=53.490     E(BOND)=177.738    E(ANGL)=327.168    |
 | E(IMPR)=96.805     E(VDW )=24.430     E(CDIH)=106.132    E(NOE )=15.078     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1594.394        E(kin)=800.528       temperature=998.375    |
 | Etotal =793.866    grad(E)=56.080     E(BOND)=184.008    E(ANGL)=357.226    |
 | E(IMPR)=107.299    E(VDW )=23.898     E(CDIH)=95.336     E(NOE )=26.099     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1627.146        E(kin)=822.548       temperature=1025.837   |
 | Etotal =804.598    grad(E)=54.195     E(BOND)=196.618    E(ANGL)=342.289    |
 | E(IMPR)=105.636    E(VDW )=27.251     E(CDIH)=109.485    E(NOE )=23.319     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1610.997        E(kin)=830.177       temperature=1035.351   |
 | Etotal =780.820    grad(E)=52.908     E(BOND)=187.829    E(ANGL)=304.762    |
 | E(IMPR)=110.857    E(VDW )=27.410     E(CDIH)=124.337    E(NOE )=25.626     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1600.157        E(kin)=829.607       temperature=1034.640   |
 | Etotal =770.550    grad(E)=56.399     E(BOND)=210.975    E(ANGL)=324.016    |
 | E(IMPR)=88.567     E(VDW )=30.310     E(CDIH)=105.706    E(NOE )=10.976     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1537.874        E(kin)=792.872       temperature=988.826    |
 | Etotal =745.002    grad(E)=54.287     E(BOND)=185.424    E(ANGL)=328.221    |
 | E(IMPR)=110.366    E(VDW )=30.362     E(CDIH)=75.343     E(NOE )=15.285     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1566.890        E(kin)=808.032       temperature=1007.733   |
 | Etotal =758.858    grad(E)=53.148     E(BOND)=182.484    E(ANGL)=348.871    |
 | E(IMPR)=90.339     E(VDW )=31.775     E(CDIH)=61.793     E(NOE )=43.596     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1604.074        E(kin)=806.675       temperature=1006.041   |
 | Etotal =797.399    grad(E)=54.341     E(BOND)=203.003    E(ANGL)=369.022    |
 | E(IMPR)=108.325    E(VDW )=33.136     E(CDIH)=62.900     E(NOE )=21.013     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1593.719        E(kin)=823.907       temperature=1027.532   |
 | Etotal =769.812    grad(E)=54.865     E(BOND)=189.722    E(ANGL)=356.777    |
 | E(IMPR)=109.231    E(VDW )=29.945     E(CDIH)=63.813     E(NOE )=20.324     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1538.117        E(kin)=827.335       temperature=1031.806   |
 | Etotal =710.782    grad(E)=53.424     E(BOND)=203.650    E(ANGL)=328.921    |
 | E(IMPR)=75.850     E(VDW )=26.740     E(CDIH)=57.527     E(NOE )=18.094     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1557.110        E(kin)=779.064       temperature=971.605    |
 | Etotal =778.046    grad(E)=54.103     E(BOND)=203.336    E(ANGL)=346.756    |
 | E(IMPR)=112.645    E(VDW )=25.853     E(CDIH)=58.700     E(NOE )=30.755     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1547.228        E(kin)=817.579       temperature=1019.640   |
 | Etotal =729.649    grad(E)=54.419     E(BOND)=213.653    E(ANGL)=318.506    |
 | E(IMPR)=84.843     E(VDW )=22.209     E(CDIH)=54.610     E(NOE )=35.828     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1516.805        E(kin)=808.198       temperature=1007.940   |
 | Etotal =708.607    grad(E)=54.971     E(BOND)=195.392    E(ANGL)=328.434    |
 | E(IMPR)=81.710     E(VDW )=25.398     E(CDIH)=57.275     E(NOE )=20.398     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1527.753        E(kin)=808.402       temperature=1008.194   |
 | Etotal =719.351    grad(E)=55.784     E(BOND)=205.346    E(ANGL)=314.878    |
 | E(IMPR)=100.316    E(VDW )=29.916     E(CDIH)=51.602     E(NOE )=17.292     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1543.010        E(kin)=802.935       temperature=1001.376   |
 | Etotal =740.075    grad(E)=56.088     E(BOND)=203.641    E(ANGL)=311.075    |
 | E(IMPR)=106.559    E(VDW )=29.633     E(CDIH)=53.840     E(NOE )=35.328     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1543.405        E(kin)=818.206       temperature=1020.421   |
 | Etotal =725.198    grad(E)=55.062     E(BOND)=207.625    E(ANGL)=311.999    |
 | E(IMPR)=81.787     E(VDW )=30.239     E(CDIH)=61.894     E(NOE )=31.655     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1547.890        E(kin)=811.363       temperature=1011.887   |
 | Etotal =736.528    grad(E)=56.420     E(BOND)=185.829    E(ANGL)=334.927    |
 | E(IMPR)=93.426     E(VDW )=27.042     E(CDIH)=54.109     E(NOE )=41.196     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1556.569        E(kin)=798.597       temperature=995.965    |
 | Etotal =757.973    grad(E)=57.030     E(BOND)=217.429    E(ANGL)=325.788    |
 | E(IMPR)=94.173     E(VDW )=23.761     E(CDIH)=61.902     E(NOE )=34.920     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1546.390        E(kin)=823.793       temperature=1027.389   |
 | Etotal =722.596    grad(E)=56.297     E(BOND)=213.373    E(ANGL)=315.882    |
 | E(IMPR)=82.941     E(VDW )=21.280     E(CDIH)=63.801     E(NOE )=25.319     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1514.562        E(kin)=836.870       temperature=1043.698   |
 | Etotal =677.692    grad(E)=55.031     E(BOND)=181.006    E(ANGL)=328.498    |
 | E(IMPR)=70.873     E(VDW )=20.600     E(CDIH)=55.753     E(NOE )=20.962     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1488.128        E(kin)=804.407       temperature=1003.212   |
 | Etotal =683.721    grad(E)=56.112     E(BOND)=188.684    E(ANGL)=319.090    |
 | E(IMPR)=81.155     E(VDW )=20.017     E(CDIH)=42.911     E(NOE )=31.863     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1519.456        E(kin)=780.989       temperature=974.007    |
 | Etotal =738.466    grad(E)=55.698     E(BOND)=190.913    E(ANGL)=350.504    |
 | E(IMPR)=100.141    E(VDW )=19.619     E(CDIH)=37.825     E(NOE )=39.464     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1483.481        E(kin)=759.997       temperature=947.827    |
 | Etotal =723.484    grad(E)=56.289     E(BOND)=207.124    E(ANGL)=338.927    |
 | E(IMPR)=86.603     E(VDW )=20.407     E(CDIH)=41.973     E(NOE )=28.450     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1503.161        E(kin)=817.147       temperature=1019.100   |
 | Etotal =686.014    grad(E)=56.271     E(BOND)=193.989    E(ANGL)=340.631    |
 | E(IMPR)=67.303     E(VDW )=22.307     E(CDIH)=41.535     E(NOE )=20.248     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1491.004        E(kin)=790.075       temperature=985.338    |
 | Etotal =700.929    grad(E)=57.406     E(BOND)=216.895    E(ANGL)=319.555    |
 | E(IMPR)=78.756     E(VDW )=24.165     E(CDIH)=40.031     E(NOE )=21.526     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1524.878        E(kin)=752.025       temperature=937.885    |
 | Etotal =772.853    grad(E)=59.230     E(BOND)=234.228    E(ANGL)=348.231    |
 | E(IMPR)=83.774     E(VDW )=26.532     E(CDIH)=53.060     E(NOE )=27.028     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1519.405        E(kin)=833.652       temperature=1039.685   |
 | Etotal =685.753    grad(E)=54.219     E(BOND)=190.544    E(ANGL)=316.234    |
 | E(IMPR)=68.971     E(VDW )=28.236     E(CDIH)=63.811     E(NOE )=17.958     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1529.474        E(kin)=801.581       temperature=999.687    |
 | Etotal =727.893    grad(E)=59.418     E(BOND)=224.285    E(ANGL)=315.637    |
 | E(IMPR)=69.338     E(VDW )=28.862     E(CDIH)=66.010     E(NOE )=23.761     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1536.305        E(kin)=817.655       temperature=1019.734   |
 | Etotal =718.650    grad(E)=56.554     E(BOND)=215.511    E(ANGL)=301.347    |
 | E(IMPR)=94.854     E(VDW )=29.440     E(CDIH)=66.526     E(NOE )=10.973     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1509.836        E(kin)=769.471       temperature=959.641    |
 | Etotal =740.365    grad(E)=56.878     E(BOND)=203.164    E(ANGL)=356.486    |
 | E(IMPR)=75.715     E(VDW )=29.876     E(CDIH)=64.309     E(NOE )=10.816     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1516.748        E(kin)=770.841       temperature=961.350    |
 | Etotal =745.907    grad(E)=59.715     E(BOND)=204.966    E(ANGL)=366.576    |
 | E(IMPR)=70.713     E(VDW )=29.807     E(CDIH)=49.830     E(NOE )=24.014     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1506.164        E(kin)=799.166       temperature=996.676    |
 | Etotal =706.997    grad(E)=55.385     E(BOND)=214.164    E(ANGL)=315.541    |
 | E(IMPR)=83.546     E(VDW )=28.195     E(CDIH)=40.670     E(NOE )=24.882     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1523.531        E(kin)=796.942       temperature=993.903    |
 | Etotal =726.589    grad(E)=56.423     E(BOND)=193.005    E(ANGL)=359.841    |
 | E(IMPR)=83.498     E(VDW )=26.996     E(CDIH)=37.891     E(NOE )=25.359     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1500.993        E(kin)=806.807       temperature=1006.205   |
 | Etotal =694.186    grad(E)=56.403     E(BOND)=218.256    E(ANGL)=302.384    |
 | E(IMPR)=81.642     E(VDW )=27.238     E(CDIH)=40.890     E(NOE )=23.776     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1524.625        E(kin)=775.987       temperature=967.768    |
 | Etotal =748.638    grad(E)=56.993     E(BOND)=225.254    E(ANGL)=359.047    |
 | E(IMPR)=57.998     E(VDW )=25.816     E(CDIH)=41.866     E(NOE )=38.658     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1530.977        E(kin)=767.023       temperature=956.588    |
 | Etotal =763.954    grad(E)=56.905     E(BOND)=229.081    E(ANGL)=356.569    |
 | E(IMPR)=76.416     E(VDW )=25.242     E(CDIH)=52.557     E(NOE )=24.090     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1522.359        E(kin)=812.309       temperature=1013.066   |
 | Etotal =710.051    grad(E)=54.815     E(BOND)=211.232    E(ANGL)=341.580    |
 | E(IMPR)=64.388     E(VDW )=20.500     E(CDIH)=53.477     E(NOE )=18.873     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1510.295        E(kin)=767.838       temperature=957.605    |
 | Etotal =742.457    grad(E)=55.817     E(BOND)=206.397    E(ANGL)=372.721    |
 | E(IMPR)=79.417     E(VDW )=16.943     E(CDIH)=38.750     E(NOE )=28.228     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1482.976        E(kin)=788.482       temperature=983.352    |
 | Etotal =694.494    grad(E)=56.413     E(BOND)=195.445    E(ANGL)=320.288    |
 | E(IMPR)=92.581     E(VDW )=16.320     E(CDIH)=44.150     E(NOE )=25.709     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1537.334        E(kin)=803.617       temperature=1002.226   |
 | Etotal =733.717    grad(E)=55.353     E(BOND)=194.007    E(ANGL)=354.906    |
 | E(IMPR)=83.435     E(VDW )=18.235     E(CDIH)=46.685     E(NOE )=36.450     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1504.493        E(kin)=799.661       temperature=997.293    |
 | Etotal =704.832    grad(E)=55.211     E(BOND)=233.984    E(ANGL)=309.542    |
 | E(IMPR)=84.742     E(VDW )=19.625     E(CDIH)=40.039     E(NOE )=16.900     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1506.450        E(kin)=804.426       temperature=1003.236   |
 | Etotal =702.024    grad(E)=57.382     E(BOND)=216.498    E(ANGL)=326.678    |
 | E(IMPR)=78.890     E(VDW )=19.389     E(CDIH)=30.461     E(NOE )=30.109     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1508.080        E(kin)=797.441       temperature=994.524    |
 | Etotal =710.639    grad(E)=57.829     E(BOND)=199.900    E(ANGL)=328.192    |
 | E(IMPR)=84.072     E(VDW )=20.991     E(CDIH)=39.650     E(NOE )=37.835     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1526.778        E(kin)=805.020       temperature=1003.977   |
 | Etotal =721.758    grad(E)=54.032     E(BOND)=211.966    E(ANGL)=342.765    |
 | E(IMPR)=79.386     E(VDW )=21.836     E(CDIH)=38.749     E(NOE )=27.054     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1543.942        E(kin)=806.874       temperature=1006.289   |
 | Etotal =737.067    grad(E)=56.218     E(BOND)=210.865    E(ANGL)=373.013    |
 | E(IMPR)=64.206     E(VDW )=21.867     E(CDIH)=48.866     E(NOE )=18.250     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1506.311        E(kin)=804.930       temperature=1003.864   |
 | Etotal =701.381    grad(E)=56.964     E(BOND)=213.277    E(ANGL)=335.455    |
 | E(IMPR)=62.669     E(VDW )=19.196     E(CDIH)=44.053     E(NOE )=26.732     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1500.028        E(kin)=767.055       temperature=956.628    |
 | Etotal =732.974    grad(E)=56.277     E(BOND)=205.117    E(ANGL)=358.759    |
 | E(IMPR)=89.976     E(VDW )=19.437     E(CDIH)=37.018     E(NOE )=22.667     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1515.855        E(kin)=821.930       temperature=1025.066   |
 | Etotal =693.924    grad(E)=55.719     E(BOND)=214.675    E(ANGL)=335.619    |
 | E(IMPR)=62.087     E(VDW )=16.953     E(CDIH)=39.313     E(NOE )=25.278     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1527.423        E(kin)=815.839       temperature=1017.469   |
 | Etotal =711.584    grad(E)=53.186     E(BOND)=186.788    E(ANGL)=325.524    |
 | E(IMPR)=98.438     E(VDW )=18.704     E(CDIH)=56.594     E(NOE )=25.535     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1530.225        E(kin)=836.611       temperature=1043.375   |
 | Etotal =693.614    grad(E)=54.223     E(BOND)=178.891    E(ANGL)=340.603    |
 | E(IMPR)=77.142     E(VDW )=20.500     E(CDIH)=61.996     E(NOE )=14.481     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1540.623        E(kin)=792.254       temperature=988.055    |
 | Etotal =748.369    grad(E)=57.908     E(BOND)=233.465    E(ANGL)=330.215    |
 | E(IMPR)=93.784     E(VDW )=21.399     E(CDIH)=55.946     E(NOE )=13.560     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1541.796        E(kin)=769.282       temperature=959.406    |
 | Etotal =772.514    grad(E)=59.330     E(BOND)=220.515    E(ANGL)=392.267    |
 | E(IMPR)=73.253     E(VDW )=20.361     E(CDIH)=50.877     E(NOE )=15.240     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1525.859        E(kin)=798.176       temperature=995.441    |
 | Etotal =727.682    grad(E)=57.897     E(BOND)=219.896    E(ANGL)=339.103    |
 | E(IMPR)=77.100     E(VDW )=16.979     E(CDIH)=46.689     E(NOE )=27.916     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1528.790        E(kin)=822.683       temperature=1026.005   |
 | Etotal =706.107    grad(E)=54.374     E(BOND)=203.978    E(ANGL)=333.862    |
 | E(IMPR)=78.010     E(VDW )=16.234     E(CDIH)=51.742     E(NOE )=22.280     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1541.336        E(kin)=785.843       temperature=980.060    |
 | Etotal =755.493    grad(E)=58.757     E(BOND)=212.511    E(ANGL)=396.516    |
 | E(IMPR)=63.439     E(VDW )=17.021     E(CDIH)=44.867     E(NOE )=21.138     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1552.212        E(kin)=832.418       temperature=1038.145   |
 | Etotal =719.794    grad(E)=55.280     E(BOND)=202.155    E(ANGL)=340.711    |
 | E(IMPR)=71.131     E(VDW )=18.462     E(CDIH)=48.638     E(NOE )=38.698     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1550.295        E(kin)=791.120       temperature=986.641    |
 | Etotal =759.175    grad(E)=58.258     E(BOND)=204.296    E(ANGL)=377.024    |
 | E(IMPR)=95.861     E(VDW )=20.229     E(CDIH)=36.844     E(NOE )=24.921     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1540.326        E(kin)=805.813       temperature=1004.965   |
 | Etotal =734.513    grad(E)=58.756     E(BOND)=209.699    E(ANGL)=372.648    |
 | E(IMPR)=73.803     E(VDW )=24.171     E(CDIH)=30.003     E(NOE )=24.190     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1572.276        E(kin)=778.461       temperature=970.854    |
 | Etotal =793.815    grad(E)=60.141     E(BOND)=236.361    E(ANGL)=369.964    |
 | E(IMPR)=100.616    E(VDW )=27.673     E(CDIH)=31.197     E(NOE )=28.005     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1558.689        E(kin)=797.586       temperature=994.705    |
 | Etotal =761.103    grad(E)=57.494     E(BOND)=203.949    E(ANGL)=381.389    |
 | E(IMPR)=84.880     E(VDW )=27.483     E(CDIH)=38.829     E(NOE )=24.575     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1559.975        E(kin)=790.543       temperature=985.921    |
 | Etotal =769.432    grad(E)=57.784     E(BOND)=242.934    E(ANGL)=342.576    |
 | E(IMPR)=82.137     E(VDW )=24.259     E(CDIH)=36.037     E(NOE )=41.490     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1533.294        E(kin)=820.176       temperature=1022.878   |
 | Etotal =713.118    grad(E)=57.342     E(BOND)=196.660    E(ANGL)=348.798    |
 | E(IMPR)=91.179     E(VDW )=20.808     E(CDIH)=37.993     E(NOE )=17.680     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1540.059        E(kin)=805.238       temperature=1004.248   |
 | Etotal =734.821    grad(E)=59.043     E(BOND)=230.477    E(ANGL)=348.355    |
 | E(IMPR)=89.539     E(VDW )=20.443     E(CDIH)=36.718     E(NOE )=9.290      |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1517.178        E(kin)=801.132       temperature=999.128    |
 | Etotal =716.046    grad(E)=59.699     E(BOND)=214.330    E(ANGL)=346.265    |
 | E(IMPR)=87.575     E(VDW )=20.766     E(CDIH)=32.728     E(NOE )=14.381     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1528.243        E(kin)=778.566       temperature=970.985    |
 | Etotal =749.677    grad(E)=58.252     E(BOND)=205.127    E(ANGL)=378.856    |
 | E(IMPR)=90.024     E(VDW )=22.153     E(CDIH)=41.489     E(NOE )=12.028     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1520.680        E(kin)=783.277       temperature=976.860    |
 | Etotal =737.403    grad(E)=58.267     E(BOND)=218.005    E(ANGL)=365.734    |
 | E(IMPR)=75.159     E(VDW )=21.849     E(CDIH)=47.290     E(NOE )=9.365      |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1519.147        E(kin)=786.461       temperature=980.831    |
 | Etotal =732.686    grad(E)=60.429     E(BOND)=226.793    E(ANGL)=335.638    |
 | E(IMPR)=72.461     E(VDW )=21.179     E(CDIH)=56.248     E(NOE )=20.368     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1534.258        E(kin)=798.676       temperature=996.065    |
 | Etotal =735.581    grad(E)=61.241     E(BOND)=243.202    E(ANGL)=326.363    |
 | E(IMPR)=78.913     E(VDW )=19.113     E(CDIH)=51.377     E(NOE )=16.613     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1537.926        E(kin)=810.040       temperature=1010.237   |
 | Etotal =727.887    grad(E)=58.610     E(BOND)=208.537    E(ANGL)=365.015    |
 | E(IMPR)=71.436     E(VDW )=18.966     E(CDIH)=37.462     E(NOE )=26.469     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1517.947        E(kin)=813.711       temperature=1014.815   |
 | Etotal =704.236    grad(E)=56.887     E(BOND)=184.471    E(ANGL)=372.294    |
 | E(IMPR)=71.208     E(VDW )=20.023     E(CDIH)=42.322     E(NOE )=13.918     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1508.933        E(kin)=803.588       temperature=1002.190   |
 | Etotal =705.345    grad(E)=60.176     E(BOND)=220.658    E(ANGL)=326.566    |
 | E(IMPR)=83.391     E(VDW )=21.707     E(CDIH)=40.228     E(NOE )=12.794     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1513.168        E(kin)=779.787       temperature=972.507    |
 | Etotal =733.381    grad(E)=60.732     E(BOND)=228.530    E(ANGL)=349.028    |
 | E(IMPR)=71.117     E(VDW )=21.859     E(CDIH)=42.624     E(NOE )=20.223     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1525.646        E(kin)=800.519       temperature=998.363    |
 | Etotal =725.127    grad(E)=60.872     E(BOND)=232.839    E(ANGL)=346.835    |
 | E(IMPR)=72.014     E(VDW )=22.241     E(CDIH)=36.659     E(NOE )=14.540     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1532.693        E(kin)=823.744       temperature=1027.328   |
 | Etotal =708.949    grad(E)=59.028     E(BOND)=220.023    E(ANGL)=340.949    |
 | E(IMPR)=74.877     E(VDW )=18.350     E(CDIH)=35.538     E(NOE )=19.212     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1514.166        E(kin)=765.922       temperature=955.215    |
 | Etotal =748.244    grad(E)=62.429     E(BOND)=267.786    E(ANGL)=341.565    |
 | E(IMPR)=71.905     E(VDW )=16.078     E(CDIH)=29.789     E(NOE )=21.122     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1467.749        E(kin)=787.473       temperature=982.092    |
 | Etotal =680.276    grad(E)=57.448     E(BOND)=197.306    E(ANGL)=340.011    |
 | E(IMPR)=85.406     E(VDW )=15.884     E(CDIH)=23.199     E(NOE )=18.470     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1503.418        E(kin)=794.167       temperature=990.442    |
 | Etotal =709.250    grad(E)=59.897     E(BOND)=235.902    E(ANGL)=337.611    |
 | E(IMPR)=72.550     E(VDW )=16.537     E(CDIH)=31.925     E(NOE )=14.726     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1515.077        E(kin)=795.910       temperature=992.615    |
 | Etotal =719.167    grad(E)=59.812     E(BOND)=231.082    E(ANGL)=348.103    |
 | E(IMPR)=65.900     E(VDW )=16.275     E(CDIH)=40.966     E(NOE )=16.841     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1503.602        E(kin)=796.320       temperature=993.126    |
 | Etotal =707.282    grad(E)=58.561     E(BOND)=238.102    E(ANGL)=332.432    |
 | E(IMPR)=67.089     E(VDW )=15.752     E(CDIH)=29.319     E(NOE )=24.589     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1494.299        E(kin)=795.868       temperature=992.563    |
 | Etotal =698.431    grad(E)=59.363     E(BOND)=234.652    E(ANGL)=338.421    |
 | E(IMPR)=62.699     E(VDW )=14.308     E(CDIH)=27.829     E(NOE )=20.522     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1487.441        E(kin)=762.147       temperature=950.507    |
 | Etotal =725.295    grad(E)=60.860     E(BOND)=188.970    E(ANGL)=388.450    |
 | E(IMPR)=67.902     E(VDW )=14.446     E(CDIH)=35.877     E(NOE )=29.649     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1514.324        E(kin)=777.997       temperature=970.275    |
 | Etotal =736.327    grad(E)=58.224     E(BOND)=230.299    E(ANGL)=349.583    |
 | E(IMPR)=90.765     E(VDW )=15.312     E(CDIH)=37.759     E(NOE )=12.609     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1498.720        E(kin)=777.082       temperature=969.134    |
 | Etotal =721.638    grad(E)=58.132     E(BOND)=204.341    E(ANGL)=362.897    |
 | E(IMPR)=78.377     E(VDW )=15.460     E(CDIH)=42.978     E(NOE )=17.584     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1504.119        E(kin)=800.811       temperature=998.727    |
 | Etotal =703.308    grad(E)=57.805     E(BOND)=229.286    E(ANGL)=307.031    |
 | E(IMPR)=76.077     E(VDW )=15.582     E(CDIH)=56.012     E(NOE )=19.320     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1540.857        E(kin)=764.478       temperature=953.414    |
 | Etotal =776.379    grad(E)=60.080     E(BOND)=243.431    E(ANGL)=375.753    |
 | E(IMPR)=77.199     E(VDW )=15.243     E(CDIH)=50.548     E(NOE )=14.204     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1519.600        E(kin)=814.477       temperature=1015.771   |
 | Etotal =705.123    grad(E)=57.398     E(BOND)=205.420    E(ANGL)=352.136    |
 | E(IMPR)=87.502     E(VDW )=13.168     E(CDIH)=30.294     E(NOE )=16.603     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1555.282        E(kin)=828.534       temperature=1033.301   |
 | Etotal =726.748    grad(E)=57.062     E(BOND)=194.419    E(ANGL)=371.740    |
 | E(IMPR)=83.898     E(VDW )=12.578     E(CDIH)=30.253     E(NOE )=33.861     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1550.169        E(kin)=759.356       temperature=947.026    |
 | Etotal =790.813    grad(E)=59.784     E(BOND)=221.755    E(ANGL)=398.914    |
 | E(IMPR)=89.659     E(VDW )=15.870     E(CDIH)=41.359     E(NOE )=23.256     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1548.133        E(kin)=808.019       temperature=1007.716   |
 | Etotal =740.114    grad(E)=59.380     E(BOND)=209.006    E(ANGL)=378.718    |
 | E(IMPR)=67.354     E(VDW )=17.684     E(CDIH)=51.403     E(NOE )=15.950     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1516.623        E(kin)=840.909       temperature=1048.735   |
 | Etotal =675.714    grad(E)=57.569     E(BOND)=187.434    E(ANGL)=348.878    |
 | E(IMPR)=63.282     E(VDW )=17.113     E(CDIH)=44.659     E(NOE )=14.348     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1529.675        E(kin)=805.148       temperature=1004.136   |
 | Etotal =724.527    grad(E)=57.687     E(BOND)=232.700    E(ANGL)=336.301    |
 | E(IMPR)=76.110     E(VDW )=16.839     E(CDIH)=51.449     E(NOE )=11.128     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1522.984        E(kin)=811.377       temperature=1011.905   |
 | Etotal =711.606    grad(E)=55.984     E(BOND)=187.915    E(ANGL)=356.780    |
 | E(IMPR)=86.238     E(VDW )=16.250     E(CDIH)=49.807     E(NOE )=14.616     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1528.598        E(kin)=805.842       temperature=1005.002   |
 | Etotal =722.756    grad(E)=57.607     E(BOND)=220.319    E(ANGL)=358.738    |
 | E(IMPR)=77.005     E(VDW )=17.627     E(CDIH)=33.851     E(NOE )=15.215     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1548.539        E(kin)=822.544       temperature=1025.831   |
 | Etotal =725.995    grad(E)=57.682     E(BOND)=189.584    E(ANGL)=403.969    |
 | E(IMPR)=69.531     E(VDW )=18.399     E(CDIH)=34.903     E(NOE )=9.610      |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1542.893        E(kin)=797.779       temperature=994.946    |
 | Etotal =745.114    grad(E)=59.116     E(BOND)=228.054    E(ANGL)=353.320    |
 | E(IMPR)=86.137     E(VDW )=18.499     E(CDIH)=43.982     E(NOE )=15.121     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1551.038        E(kin)=828.566       temperature=1033.342   |
 | Etotal =722.472    grad(E)=57.486     E(BOND)=206.618    E(ANGL)=337.190    |
 | E(IMPR)=79.879     E(VDW )=20.899     E(CDIH)=48.271     E(NOE )=29.616     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1552.085        E(kin)=779.527       temperature=972.183    |
 | Etotal =772.558    grad(E)=58.475     E(BOND)=230.327    E(ANGL)=367.214    |
 | E(IMPR)=82.677     E(VDW )=22.459     E(CDIH)=43.134     E(NOE )=26.747     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1531.932        E(kin)=811.589       temperature=1012.169   |
 | Etotal =720.344    grad(E)=58.590     E(BOND)=225.741    E(ANGL)=333.869    |
 | E(IMPR)=86.209     E(VDW )=21.521     E(CDIH)=43.712     E(NOE )=9.291      |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1532.445        E(kin)=772.075       temperature=962.889    |
 | Etotal =760.371    grad(E)=57.799     E(BOND)=232.442    E(ANGL)=372.142    |
 | E(IMPR)=81.403     E(VDW )=18.844     E(CDIH)=39.282     E(NOE )=16.258     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1559.298        E(kin)=784.299       temperature=978.134    |
 | Etotal =775.000    grad(E)=62.042     E(BOND)=245.686    E(ANGL)=362.360    |
 | E(IMPR)=73.226     E(VDW )=18.821     E(CDIH)=47.788     E(NOE )=27.118     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1555.228        E(kin)=804.986       temperature=1003.934   |
 | Etotal =750.242    grad(E)=61.349     E(BOND)=222.251    E(ANGL)=360.946    |
 | E(IMPR)=66.395     E(VDW )=19.937     E(CDIH)=61.398     E(NOE )=19.314     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1560.356        E(kin)=800.175       temperature=997.934    |
 | Etotal =760.181    grad(E)=61.034     E(BOND)=205.100    E(ANGL)=369.784    |
 | E(IMPR)=89.971     E(VDW )=18.767     E(CDIH)=57.865     E(NOE )=18.693     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1577.096        E(kin)=789.010       temperature=984.009    |
 | Etotal =788.086    grad(E)=62.137     E(BOND)=239.403    E(ANGL)=362.622    |
 | E(IMPR)=93.873     E(VDW )=16.533     E(CDIH)=57.872     E(NOE )=17.784     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1551.189        E(kin)=807.963       temperature=1007.647   |
 | Etotal =743.226    grad(E)=59.548     E(BOND)=244.603    E(ANGL)=357.381    |
 | E(IMPR)=75.167     E(VDW )=16.452     E(CDIH)=37.933     E(NOE )=11.689     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1523.489        E(kin)=773.988       temperature=965.275    |
 | Etotal =749.501    grad(E)=61.097     E(BOND)=208.634    E(ANGL)=380.418    |
 | E(IMPR)=82.934     E(VDW )=16.222     E(CDIH)=31.209     E(NOE )=30.085     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1540.400        E(kin)=790.965       temperature=986.448    |
 | Etotal =749.435    grad(E)=60.198     E(BOND)=229.992    E(ANGL)=345.814    |
 | E(IMPR)=82.690     E(VDW )=16.790     E(CDIH)=45.401     E(NOE )=28.748     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1536.378        E(kin)=799.073       temperature=996.559    |
 | Etotal =737.305    grad(E)=60.055     E(BOND)=242.068    E(ANGL)=335.054    |
 | E(IMPR)=73.150     E(VDW )=17.066     E(CDIH)=46.288     E(NOE )=23.679     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1556.188        E(kin)=802.671       temperature=1001.047   |
 | Etotal =753.517    grad(E)=59.850     E(BOND)=225.424    E(ANGL)=358.352    |
 | E(IMPR)=88.825     E(VDW )=17.855     E(CDIH)=45.564     E(NOE )=17.497     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1540.444        E(kin)=809.592       temperature=1009.679   |
 | Etotal =730.852    grad(E)=60.718     E(BOND)=228.614    E(ANGL)=343.161    |
 | E(IMPR)=77.396     E(VDW )=16.755     E(CDIH)=44.396     E(NOE )=20.529     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1553.560        E(kin)=817.056       temperature=1018.987   |
 | Etotal =736.505    grad(E)=61.041     E(BOND)=222.019    E(ANGL)=342.862    |
 | E(IMPR)=72.083     E(VDW )=16.444     E(CDIH)=52.287     E(NOE )=30.810     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1539.343        E(kin)=823.194       temperature=1026.643   |
 | Etotal =716.149    grad(E)=57.263     E(BOND)=216.915    E(ANGL)=325.371    |
 | E(IMPR)=93.200     E(VDW )=17.098     E(CDIH)=47.168     E(NOE )=16.398     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1563.502        E(kin)=821.006       temperature=1023.913   |
 | Etotal =742.496    grad(E)=62.103     E(BOND)=241.458    E(ANGL)=326.467    |
 | E(IMPR)=76.796     E(VDW )=20.453     E(CDIH)=49.141     E(NOE )=28.181     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1539.511        E(kin)=823.479       temperature=1026.998   |
 | Etotal =716.032    grad(E)=61.129     E(BOND)=213.880    E(ANGL)=341.405    |
 | E(IMPR)=66.246     E(VDW )=23.105     E(CDIH)=48.842     E(NOE )=22.553     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1536.504        E(kin)=767.370       temperature=957.021    |
 | Etotal =769.134    grad(E)=65.384     E(BOND)=247.206    E(ANGL)=357.962    |
 | E(IMPR)=66.668     E(VDW )=24.211     E(CDIH)=45.057     E(NOE )=28.031     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1548.854        E(kin)=792.174       temperature=987.955    |
 | Etotal =756.681    grad(E)=61.957     E(BOND)=237.559    E(ANGL)=363.652    |
 | E(IMPR)=68.760     E(VDW )=24.973     E(CDIH)=45.287     E(NOE )=16.449     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1594.889        E(kin)=780.720       temperature=973.671    |
 | Etotal =814.169    grad(E)=65.195     E(BOND)=233.307    E(ANGL)=384.384    |
 | E(IMPR)=97.921     E(VDW )=28.184     E(CDIH)=52.840     E(NOE )=17.533     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1562.702        E(kin)=790.323       temperature=985.647    |
 | Etotal =772.379    grad(E)=65.798     E(BOND)=235.356    E(ANGL)=339.085    |
 | E(IMPR)=77.323     E(VDW )=31.303     E(CDIH)=54.011     E(NOE )=35.300     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1551.313        E(kin)=766.780       temperature=956.285    |
 | Etotal =784.533    grad(E)=63.583     E(BOND)=278.363    E(ANGL)=314.611    |
 | E(IMPR)=67.804     E(VDW )=34.776     E(CDIH)=62.456     E(NOE )=26.523     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1581.724        E(kin)=823.816       temperature=1027.418   |
 | Etotal =757.908    grad(E)=59.604     E(BOND)=236.285    E(ANGL)=330.032    |
 | E(IMPR)=61.661     E(VDW )=37.880     E(CDIH)=64.352     E(NOE )=27.697     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1582.668        E(kin)=779.289       temperature=971.887    |
 | Etotal =803.378    grad(E)=60.485     E(BOND)=241.401    E(ANGL)=317.934    |
 | E(IMPR)=103.906    E(VDW )=39.930     E(CDIH)=73.885     E(NOE )=26.322     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1570.599        E(kin)=788.349       temperature=983.186    |
 | Etotal =782.249    grad(E)=62.158     E(BOND)=227.868    E(ANGL)=370.289    |
 | E(IMPR)=73.607     E(VDW )=38.382     E(CDIH)=56.168     E(NOE )=15.935     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1603.936        E(kin)=791.822       temperature=987.517    |
 | Etotal =812.114    grad(E)=61.512     E(BOND)=225.782    E(ANGL)=408.707    |
 | E(IMPR)=84.466     E(VDW )=38.346     E(CDIH)=43.475     E(NOE )=11.339     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1588.237        E(kin)=794.579       temperature=990.956    |
 | Etotal =793.658    grad(E)=63.221     E(BOND)=243.143    E(ANGL)=348.651    |
 | E(IMPR)=97.504     E(VDW )=38.460     E(CDIH)=37.398     E(NOE )=28.501     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1580.271        E(kin)=753.128       temperature=939.259    |
 | Etotal =827.144    grad(E)=64.681     E(BOND)=258.812    E(ANGL)=374.781    |
 | E(IMPR)=84.340     E(VDW )=39.924     E(CDIH)=43.825     E(NOE )=25.462     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1620.754        E(kin)=831.326       temperature=1036.784   |
 | Etotal =789.429    grad(E)=60.039     E(BOND)=205.593    E(ANGL)=381.485    |
 | E(IMPR)=97.219     E(VDW )=39.745     E(CDIH)=40.577     E(NOE )=24.811     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1612.268        E(kin)=779.142       temperature=971.702    |
 | Etotal =833.126    grad(E)=62.826     E(BOND)=245.315    E(ANGL)=398.350    |
 | E(IMPR)=90.720     E(VDW )=40.140     E(CDIH)=43.045     E(NOE )=15.556     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1607.913        E(kin)=772.267       temperature=963.128    |
 | Etotal =835.646    grad(E)=62.548     E(BOND)=258.799    E(ANGL)=388.478    |
 | E(IMPR)=88.329     E(VDW )=38.228     E(CDIH)=45.137     E(NOE )=16.675     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1582.764        E(kin)=805.471       temperature=1004.539   |
 | Etotal =777.293    grad(E)=61.694     E(BOND)=215.651    E(ANGL)=391.282    |
 | E(IMPR)=70.372     E(VDW )=38.349     E(CDIH)=47.743     E(NOE )=13.897     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1612.832        E(kin)=770.031       temperature=960.341    |
 | Etotal =842.801    grad(E)=62.559     E(BOND)=244.671    E(ANGL)=409.422    |
 | E(IMPR)=81.370     E(VDW )=42.062     E(CDIH)=47.801     E(NOE )=17.474     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1589.851        E(kin)=833.093       temperature=1038.988   |
 | Etotal =756.758    grad(E)=60.538     E(BOND)=204.193    E(ANGL)=360.574    |
 | E(IMPR)=80.491     E(VDW )=47.587     E(CDIH)=45.324     E(NOE )=18.589     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1604.776        E(kin)=807.669       temperature=1007.280   |
 | Etotal =797.107    grad(E)=62.667     E(BOND)=213.433    E(ANGL)=391.296    |
 | E(IMPR)=82.579     E(VDW )=49.786     E(CDIH)=40.393     E(NOE )=19.619     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1612.026        E(kin)=757.882       temperature=945.189    |
 | Etotal =854.144    grad(E)=64.693     E(BOND)=266.896    E(ANGL)=378.271    |
 | E(IMPR)=93.067     E(VDW )=51.683     E(CDIH)=38.109     E(NOE )=26.118     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1617.370        E(kin)=760.184       temperature=948.059    |
 | Etotal =857.186    grad(E)=65.306     E(BOND)=256.469    E(ANGL)=388.074    |
 | E(IMPR)=90.983     E(VDW )=52.119     E(CDIH)=45.039     E(NOE )=24.502     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1638.342        E(kin)=760.188       temperature=948.064    |
 | Etotal =878.154    grad(E)=66.253     E(BOND)=279.065    E(ANGL)=388.647    |
 | E(IMPR)=95.000     E(VDW )=50.846     E(CDIH)=44.400     E(NOE )=20.195     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1622.372        E(kin)=795.848       temperature=992.538    |
 | Etotal =826.524    grad(E)=64.136     E(BOND)=259.473    E(ANGL)=351.031    |
 | E(IMPR)=92.539     E(VDW )=48.021     E(CDIH)=56.836     E(NOE )=18.624     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1624.660        E(kin)=801.845       temperature=1000.017   |
 | Etotal =822.815    grad(E)=62.210     E(BOND)=270.778    E(ANGL)=331.265    |
 | E(IMPR)=91.327     E(VDW )=45.546     E(CDIH)=52.561     E(NOE )=31.338     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1619.660        E(kin)=826.692       temperature=1031.005   |
 | Etotal =792.968    grad(E)=60.326     E(BOND)=211.079    E(ANGL)=374.742    |
 | E(IMPR)=84.757     E(VDW )=44.574     E(CDIH)=56.530     E(NOE )=21.286     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1596.390        E(kin)=823.820       temperature=1027.423   |
 | Etotal =772.569    grad(E)=62.167     E(BOND)=269.644    E(ANGL)=320.324    |
 | E(IMPR)=63.547     E(VDW )=38.502     E(CDIH)=55.949     E(NOE )=24.602     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1625.707        E(kin)=749.639       temperature=934.908    |
 | Etotal =876.068    grad(E)=66.946     E(BOND)=273.763    E(ANGL)=401.838    |
 | E(IMPR)=81.458     E(VDW )=39.100     E(CDIH)=62.995     E(NOE )=16.914     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1615.702        E(kin)=768.975       temperature=959.024    |
 | Etotal =846.727    grad(E)=63.680     E(BOND)=247.039    E(ANGL)=392.911    |
 | E(IMPR)=90.042     E(VDW )=36.923     E(CDIH)=50.496     E(NOE )=29.315     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1599.259        E(kin)=785.049       temperature=979.069    |
 | Etotal =814.211    grad(E)=63.056     E(BOND)=277.391    E(ANGL)=346.837    |
 | E(IMPR)=70.578     E(VDW )=39.366     E(CDIH)=52.347     E(NOE )=27.692     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1632.035        E(kin)=816.777       temperature=1018.639   |
 | Etotal =815.258    grad(E)=61.416     E(BOND)=246.439    E(ANGL)=361.034    |
 | E(IMPR)=81.667     E(VDW )=40.641     E(CDIH)=57.576     E(NOE )=27.902     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1611.751        E(kin)=795.652       temperature=992.293    |
 | Etotal =816.099    grad(E)=62.077     E(BOND)=219.368    E(ANGL)=402.796    |
 | E(IMPR)=82.324     E(VDW )=41.600     E(CDIH)=51.872     E(NOE )=18.140     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1617.691        E(kin)=809.212       temperature=1009.204   |
 | Etotal =808.480    grad(E)=62.037     E(BOND)=244.884    E(ANGL)=376.602    |
 | E(IMPR)=84.631     E(VDW )=39.087     E(CDIH)=52.087     E(NOE )=11.188     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1609.701        E(kin)=835.705       temperature=1042.246   |
 | Etotal =773.996    grad(E)=63.925     E(BOND)=261.545    E(ANGL)=345.133    |
 | E(IMPR)=70.110     E(VDW )=33.840     E(CDIH)=50.696     E(NOE )=12.672     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1604.422        E(kin)=799.244       temperature=996.773    |
 | Etotal =805.178    grad(E)=62.770     E(BOND)=261.061    E(ANGL)=365.533    |
 | E(IMPR)=78.785     E(VDW )=30.820     E(CDIH)=43.345     E(NOE )=25.634     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1601.081        E(kin)=762.650       temperature=951.136    |
 | Etotal =838.431    grad(E)=65.300     E(BOND)=239.509    E(ANGL)=404.828    |
 | E(IMPR)=78.430     E(VDW )=30.375     E(CDIH)=46.885     E(NOE )=38.404     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1591.221        E(kin)=825.341       temperature=1029.319   |
 | Etotal =765.880    grad(E)=62.027     E(BOND)=231.520    E(ANGL)=379.190    |
 | E(IMPR)=61.798     E(VDW )=30.832     E(CDIH)=50.701     E(NOE )=11.840     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1606.437        E(kin)=813.475       temperature=1014.521   |
 | Etotal =792.963    grad(E)=64.076     E(BOND)=240.605    E(ANGL)=376.480    |
 | E(IMPR)=74.922     E(VDW )=27.029     E(CDIH)=46.614     E(NOE )=27.313     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1583.966        E(kin)=785.079       temperature=979.107    |
 | Etotal =798.888    grad(E)=62.739     E(BOND)=243.723    E(ANGL)=375.673    |
 | E(IMPR)=81.413     E(VDW )=28.552     E(CDIH)=43.069     E(NOE )=26.458     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1586.152        E(kin)=808.541       temperature=1008.368   |
 | Etotal =777.611    grad(E)=62.228     E(BOND)=264.037    E(ANGL)=353.021    |
 | E(IMPR)=68.506     E(VDW )=30.242     E(CDIH)=45.145     E(NOE )=16.660     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1589.253        E(kin)=790.475       temperature=985.837    |
 | Etotal =798.778    grad(E)=64.161     E(BOND)=264.238    E(ANGL)=357.182    |
 | E(IMPR)=80.145     E(VDW )=30.605     E(CDIH)=52.821     E(NOE )=13.786     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1595.958        E(kin)=818.426       temperature=1020.695   |
 | Etotal =777.532    grad(E)=62.750     E(BOND)=243.927    E(ANGL)=345.835    |
 | E(IMPR)=76.079     E(VDW )=31.516     E(CDIH)=51.276     E(NOE )=28.899     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1598.116        E(kin)=805.893       temperature=1005.066   |
 | Etotal =792.223    grad(E)=63.463     E(BOND)=258.931    E(ANGL)=374.250    |
 | E(IMPR)=75.826     E(VDW )=30.941     E(CDIH)=40.793     E(NOE )=11.483     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1572.518        E(kin)=771.662       temperature=962.374    |
 | Etotal =800.856    grad(E)=62.946     E(BOND)=256.853    E(ANGL)=375.470    |
 | E(IMPR)=72.661     E(VDW )=26.879     E(CDIH)=41.372     E(NOE )=27.622     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1593.475        E(kin)=836.903       temperature=1043.740   |
 | Etotal =756.572    grad(E)=61.440     E(BOND)=227.956    E(ANGL)=385.695    |
 | E(IMPR)=64.532     E(VDW )=24.792     E(CDIH)=40.874     E(NOE )=12.724     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1568.166        E(kin)=810.711       temperature=1011.074   |
 | Etotal =757.455    grad(E)=61.467     E(BOND)=251.740    E(ANGL)=342.827    |
 | E(IMPR)=79.528     E(VDW )=22.444     E(CDIH)=38.289     E(NOE )=22.627     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1585.017        E(kin)=815.304       temperature=1016.802   |
 | Etotal =769.712    grad(E)=62.577     E(BOND)=234.050    E(ANGL)=355.718    |
 | E(IMPR)=96.865     E(VDW )=19.922     E(CDIH)=38.364     E(NOE )=24.794     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1561.858        E(kin)=782.699       temperature=976.139    |
 | Etotal =779.159    grad(E)=63.258     E(BOND)=283.479    E(ANGL)=345.054    |
 | E(IMPR)=69.865     E(VDW )=19.063     E(CDIH)=41.595     E(NOE )=20.103     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1586.492        E(kin)=800.703       temperature=998.593    |
 | Etotal =785.789    grad(E)=64.366     E(BOND)=286.199    E(ANGL)=332.804    |
 | E(IMPR)=79.683     E(VDW )=19.093     E(CDIH)=42.210     E(NOE )=25.799     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1576.994        E(kin)=808.546       temperature=1008.374   |
 | Etotal =768.448    grad(E)=62.907     E(BOND)=259.141    E(ANGL)=334.306    |
 | E(IMPR)=86.826     E(VDW )=17.413     E(CDIH)=50.878     E(NOE )=19.884     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1627.995        E(kin)=803.165       temperature=1001.663   |
 | Etotal =824.831    grad(E)=64.080     E(BOND)=280.451    E(ANGL)=377.180    |
 | E(IMPR)=69.811     E(VDW )=15.434     E(CDIH)=48.359     E(NOE )=33.596     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1614.590        E(kin)=757.496       temperature=944.707    |
 | Etotal =857.094    grad(E)=66.162     E(BOND)=285.996    E(ANGL)=374.378    |
 | E(IMPR)=94.657     E(VDW )=15.562     E(CDIH)=41.592     E(NOE )=44.909     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1636.199        E(kin)=805.133       temperature=1004.117   |
 | Etotal =831.066    grad(E)=64.230     E(BOND)=258.672    E(ANGL)=384.048    |
 | E(IMPR)=88.947     E(VDW )=14.239     E(CDIH)=52.961     E(NOE )=32.199     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1663.668        E(kin)=778.222       temperature=970.555    |
 | Etotal =885.446    grad(E)=67.306     E(BOND)=294.057    E(ANGL)=413.622    |
 | E(IMPR)=98.830     E(VDW )=16.055     E(CDIH)=44.428     E(NOE )=18.454     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1621.671        E(kin)=788.082       temperature=982.852    |
 | Etotal =833.589    grad(E)=66.616     E(BOND)=280.345    E(ANGL)=412.797    |
 | E(IMPR)=70.794     E(VDW )=14.880     E(CDIH)=37.642     E(NOE )=17.130     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1596.573        E(kin)=809.974       temperature=1010.154   |
 | Etotal =786.599    grad(E)=64.401     E(BOND)=266.626    E(ANGL)=343.137    |
 | E(IMPR)=101.105    E(VDW )=15.040     E(CDIH)=35.731     E(NOE )=24.960     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1569.202        E(kin)=827.896       temperature=1032.506   |
 | Etotal =741.306    grad(E)=62.483     E(BOND)=260.272    E(ANGL)=324.550    |
 | E(IMPR)=75.347     E(VDW )=17.050     E(CDIH)=36.210     E(NOE )=27.878     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1582.657        E(kin)=773.333       temperature=964.458    |
 | Etotal =809.324    grad(E)=65.743     E(BOND)=284.614    E(ANGL)=355.985    |
 | E(IMPR)=86.218     E(VDW )=20.236     E(CDIH)=47.613     E(NOE )=14.659     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1596.255        E(kin)=772.079       temperature=962.894    |
 | Etotal =824.176    grad(E)=67.835     E(BOND)=267.871    E(ANGL)=398.679    |
 | E(IMPR)=78.441     E(VDW )=20.778     E(CDIH)=40.502     E(NOE )=17.906     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1606.297        E(kin)=796.940       temperature=993.899    |
 | Etotal =809.357    grad(E)=64.407     E(BOND)=260.702    E(ANGL)=374.014    |
 | E(IMPR)=100.518    E(VDW )=20.980     E(CDIH)=40.349     E(NOE )=12.794     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1599.379        E(kin)=823.375       temperature=1026.867   |
 | Etotal =776.004    grad(E)=63.047     E(BOND)=246.371    E(ANGL)=364.376    |
 | E(IMPR)=83.787     E(VDW )=20.527     E(CDIH)=36.983     E(NOE )=23.959     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1574.963        E(kin)=842.065       temperature=1050.176   |
 | Etotal =732.898    grad(E)=62.090     E(BOND)=214.009    E(ANGL)=367.921    |
 | E(IMPR)=78.282     E(VDW )=18.621     E(CDIH)=38.226     E(NOE )=15.839     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1585.663        E(kin)=832.975       temperature=1038.840   |
 | Etotal =752.689    grad(E)=61.005     E(BOND)=252.819    E(ANGL)=356.148    |
 | E(IMPR)=70.552     E(VDW )=17.263     E(CDIH)=46.981     E(NOE )=8.926      |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1539.264        E(kin)=786.437       temperature=980.800    |
 | Etotal =752.827    grad(E)=62.362     E(BOND)=270.917    E(ANGL)=321.102    |
 | E(IMPR)=83.019     E(VDW )=17.191     E(CDIH)=33.946     E(NOE )=26.653     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1553.469        E(kin)=775.716       temperature=967.430    |
 | Etotal =777.753    grad(E)=62.110     E(BOND)=241.545    E(ANGL)=375.806    |
 | E(IMPR)=90.515     E(VDW )=17.276     E(CDIH)=36.019     E(NOE )=16.592     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1550.529        E(kin)=811.735       temperature=1012.351   |
 | Etotal =738.794    grad(E)=60.929     E(BOND)=265.966    E(ANGL)=336.809    |
 | E(IMPR)=67.673     E(VDW )=17.280     E(CDIH)=35.353     E(NOE )=15.713     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1545.239        E(kin)=828.285       temperature=1032.991   |
 | Etotal =716.955    grad(E)=59.354     E(BOND)=235.734    E(ANGL)=328.522    |
 | E(IMPR)=69.037     E(VDW )=17.574     E(CDIH)=32.390     E(NOE )=33.698     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1552.242        E(kin)=776.988       temperature=969.016    |
 | Etotal =775.254    grad(E)=62.884     E(BOND)=259.614    E(ANGL)=367.895    |
 | E(IMPR)=80.029     E(VDW )=17.858     E(CDIH)=27.272     E(NOE )=22.587     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1569.039        E(kin)=827.647       temperature=1032.195   |
 | Etotal =741.393    grad(E)=61.639     E(BOND)=236.692    E(ANGL)=347.811    |
 | E(IMPR)=88.928     E(VDW )=17.183     E(CDIH)=27.656     E(NOE )=23.123     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1574.430        E(kin)=848.427       temperature=1058.111   |
 | Etotal =726.003    grad(E)=62.029     E(BOND)=231.279    E(ANGL)=350.849    |
 | E(IMPR)=76.940     E(VDW )=18.223     E(CDIH)=33.741     E(NOE )=14.970     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1548.257        E(kin)=808.055       temperature=1007.761   |
 | Etotal =740.202    grad(E)=60.091     E(BOND)=209.997    E(ANGL)=348.316    |
 | E(IMPR)=107.833    E(VDW )=17.194     E(CDIH)=38.122     E(NOE )=18.741     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1550.785        E(kin)=776.033       temperature=967.826    |
 | Etotal =774.752    grad(E)=64.301     E(BOND)=232.543    E(ANGL)=367.463    |
 | E(IMPR)=100.598    E(VDW )=17.197     E(CDIH)=35.193     E(NOE )=21.758     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1563.813        E(kin)=799.935       temperature=997.635    |
 | Etotal =763.878    grad(E)=61.699     E(BOND)=232.243    E(ANGL)=381.495    |
 | E(IMPR)=78.436     E(VDW )=18.609     E(CDIH)=41.706     E(NOE )=11.390     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1570.989        E(kin)=841.165       temperature=1049.054   |
 | Etotal =729.825    grad(E)=62.546     E(BOND)=235.484    E(ANGL)=349.732    |
 | E(IMPR)=66.327     E(VDW )=19.900     E(CDIH)=39.941     E(NOE )=18.440     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1540.039        E(kin)=776.210       temperature=968.047    |
 | Etotal =763.828    grad(E)=62.111     E(BOND)=260.871    E(ANGL)=351.277    |
 | E(IMPR)=82.005     E(VDW )=18.372     E(CDIH)=33.069     E(NOE )=18.233     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1566.335        E(kin)=804.395       temperature=1003.197   |
 | Etotal =761.941    grad(E)=64.173     E(BOND)=258.448    E(ANGL)=340.257    |
 | E(IMPR)=76.674     E(VDW )=18.236     E(CDIH)=38.794     E(NOE )=29.531     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1549.327        E(kin)=790.344       temperature=985.673    |
 | Etotal =758.983    grad(E)=61.093     E(BOND)=272.739    E(ANGL)=325.435    |
 | E(IMPR)=74.145     E(VDW )=15.785     E(CDIH)=41.213     E(NOE )=29.668     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1555.136        E(kin)=820.674       temperature=1023.500   |
 | Etotal =734.462    grad(E)=60.022     E(BOND)=248.134    E(ANGL)=344.891    |
 | E(IMPR)=73.324     E(VDW )=14.107     E(CDIH)=37.114     E(NOE )=16.892     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1541.631        E(kin)=822.093       temperature=1025.268   |
 | Etotal =719.539    grad(E)=60.680     E(BOND)=207.253    E(ANGL)=370.701    |
 | E(IMPR)=69.512     E(VDW )=13.535     E(CDIH)=35.082     E(NOE )=23.456     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1559.728        E(kin)=836.832       temperature=1043.651   |
 | Etotal =722.895    grad(E)=62.032     E(BOND)=234.943    E(ANGL)=357.283    |
 | E(IMPR)=59.059     E(VDW )=13.091     E(CDIH)=34.632     E(NOE )=23.886     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1585.196        E(kin)=801.460       temperature=999.537    |
 | Etotal =783.736    grad(E)=63.901     E(BOND)=268.626    E(ANGL)=349.786    |
 | E(IMPR)=83.095     E(VDW )=13.530     E(CDIH)=40.177     E(NOE )=28.522     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1560.453        E(kin)=792.450       temperature=988.300    |
 | Etotal =768.003    grad(E)=63.120     E(BOND)=270.964    E(ANGL)=351.416    |
 | E(IMPR)=62.445     E(VDW )=13.686     E(CDIH)=51.809     E(NOE )=17.683     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1552.979        E(kin)=791.757       temperature=987.436    |
 | Etotal =761.222    grad(E)=61.108     E(BOND)=218.400    E(ANGL)=376.407    |
 | E(IMPR)=92.597     E(VDW )=12.122     E(CDIH)=52.114     E(NOE )=9.581      |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1565.986        E(kin)=795.050       temperature=991.542    |
 | Etotal =770.936    grad(E)=65.296     E(BOND)=240.329    E(ANGL)=397.483    |
 | E(IMPR)=67.467     E(VDW )=13.699     E(CDIH)=39.573     E(NOE )=12.385     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1554.845        E(kin)=828.204       temperature=1032.890   |
 | Etotal =726.641    grad(E)=62.660     E(BOND)=254.399    E(ANGL)=335.639    |
 | E(IMPR)=61.011     E(VDW )=16.920     E(CDIH)=36.977     E(NOE )=21.695     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1593.647        E(kin)=742.301       temperature=925.757    |
 | Etotal =851.346    grad(E)=65.732     E(BOND)=284.096    E(ANGL)=406.283    |
 | E(IMPR)=70.918     E(VDW )=21.715     E(CDIH)=46.692     E(NOE )=21.643     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1617.480        E(kin)=815.904       temperature=1017.551   |
 | Etotal =801.575    grad(E)=62.622     E(BOND)=249.860    E(ANGL)=383.761    |
 | E(IMPR)=82.310     E(VDW )=23.130     E(CDIH)=52.887     E(NOE )=9.627      |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1581.287        E(kin)=785.185       temperature=979.239    |
 | Etotal =796.101    grad(E)=63.772     E(BOND)=258.070    E(ANGL)=391.641    |
 | E(IMPR)=61.716     E(VDW )=22.696     E(CDIH)=35.302     E(NOE )=26.676     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1561.709        E(kin)=808.365       temperature=1008.148   |
 | Etotal =753.344    grad(E)=62.282     E(BOND)=234.915    E(ANGL)=380.001    |
 | E(IMPR)=51.607     E(VDW )=20.960     E(CDIH)=32.351     E(NOE )=33.510     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1569.673        E(kin)=818.518       temperature=1020.810   |
 | Etotal =751.155    grad(E)=62.261     E(BOND)=249.588    E(ANGL)=344.873    |
 | E(IMPR)=80.847     E(VDW )=19.242     E(CDIH)=34.093     E(NOE )=22.512     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1586.395        E(kin)=779.520       temperature=972.174    |
 | Etotal =806.876    grad(E)=63.982     E(BOND)=245.159    E(ANGL)=390.413    |
 | E(IMPR)=82.350     E(VDW )=18.154     E(CDIH)=36.427     E(NOE )=34.372     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1570.449        E(kin)=754.992       temperature=941.584    |
 | Etotal =815.457    grad(E)=66.249     E(BOND)=251.530    E(ANGL)=412.380    |
 | E(IMPR)=74.570     E(VDW )=15.110     E(CDIH)=44.728     E(NOE )=17.140     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1556.558        E(kin)=819.256       temperature=1021.730   |
 | Etotal =737.302    grad(E)=63.428     E(BOND)=227.727    E(ANGL)=353.325    |
 | E(IMPR)=86.069     E(VDW )=14.857     E(CDIH)=41.516     E(NOE )=13.807     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1545.523        E(kin)=851.150       temperature=1061.507   |
 | Etotal =694.373    grad(E)=59.635     E(BOND)=227.145    E(ANGL)=329.341    |
 | E(IMPR)=74.895     E(VDW )=16.526     E(CDIH)=40.549     E(NOE )=5.917      |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1556.897        E(kin)=792.703       temperature=988.616    |
 | Etotal =764.194    grad(E)=62.077     E(BOND)=230.951    E(ANGL)=365.174    |
 | E(IMPR)=106.458    E(VDW )=17.269     E(CDIH)=30.288     E(NOE )=14.053     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1574.612        E(kin)=779.295       temperature=971.893    |
 | Etotal =795.318    grad(E)=65.069     E(BOND)=258.913    E(ANGL)=379.934    |
 | E(IMPR)=90.228     E(VDW )=18.748     E(CDIH)=33.838     E(NOE )=13.657     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1574.184        E(kin)=783.449       temperature=977.074    |
 | Etotal =790.735    grad(E)=63.535     E(BOND)=242.469    E(ANGL)=405.956    |
 | E(IMPR)=71.440     E(VDW )=18.609     E(CDIH)=34.244     E(NOE )=18.018     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1591.355        E(kin)=818.317       temperature=1020.560   |
 | Etotal =773.038    grad(E)=60.568     E(BOND)=233.791    E(ANGL)=363.927    |
 | E(IMPR)=104.216    E(VDW )=14.827     E(CDIH)=26.260     E(NOE )=30.016     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1595.765        E(kin)=775.108       temperature=966.672    |
 | Etotal =820.657    grad(E)=62.960     E(BOND)=242.004    E(ANGL)=405.264    |
 | E(IMPR)=98.168     E(VDW )=13.230     E(CDIH)=31.350     E(NOE )=30.641     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1604.057        E(kin)=794.092       temperature=990.348    |
 | Etotal =809.965    grad(E)=64.641     E(BOND)=266.972    E(ANGL)=378.936    |
 | E(IMPR)=90.772     E(VDW )=14.465     E(CDIH)=39.250     E(NOE )=19.569     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1556.404        E(kin)=808.721       temperature=1008.592   |
 | Etotal =747.683    grad(E)=60.816     E(BOND)=222.419    E(ANGL)=384.617    |
 | E(IMPR)=78.681     E(VDW )=14.797     E(CDIH)=37.570     E(NOE )=9.599      |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1550.025        E(kin)=795.422       temperature=992.006    |
 | Etotal =754.603    grad(E)=63.352     E(BOND)=247.836    E(ANGL)=363.589    |
 | E(IMPR)=86.063     E(VDW )=13.696     E(CDIH)=28.487     E(NOE )=14.933     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1555.953        E(kin)=790.043       temperature=985.298    |
 | Etotal =765.910    grad(E)=63.211     E(BOND)=258.993    E(ANGL)=377.274    |
 | E(IMPR)=56.372     E(VDW )=14.899     E(CDIH)=38.177     E(NOE )=20.197     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1573.633        E(kin)=791.897       temperature=987.610    |
 | Etotal =781.736    grad(E)=64.410     E(BOND)=240.429    E(ANGL)=401.871    |
 | E(IMPR)=80.032     E(VDW )=15.130     E(CDIH)=32.950     E(NOE )=11.325     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1550.302        E(kin)=842.382       temperature=1050.572   |
 | Etotal =707.920    grad(E)=60.121     E(BOND)=232.913    E(ANGL)=340.828    |
 | E(IMPR)=68.369     E(VDW )=16.201     E(CDIH)=29.068     E(NOE )=20.541     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1538.560        E(kin)=785.672       temperature=979.846    |
 | Etotal =752.888    grad(E)=61.915     E(BOND)=253.291    E(ANGL)=357.956    |
 | E(IMPR)=83.849     E(VDW )=15.968     E(CDIH)=29.744     E(NOE )=12.081     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1559.960        E(kin)=788.056       temperature=982.820    |
 | Etotal =771.903    grad(E)=60.798     E(BOND)=254.186    E(ANGL)=374.058    |
 | E(IMPR)=80.165     E(VDW )=18.462     E(CDIH)=35.829     E(NOE )=9.203      |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1560.297        E(kin)=828.365       temperature=1033.091   |
 | Etotal =731.932    grad(E)=60.815     E(BOND)=254.123    E(ANGL)=348.396    |
 | E(IMPR)=64.620     E(VDW )=21.006     E(CDIH)=27.867     E(NOE )=15.920     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1575.469        E(kin)=782.952       temperature=976.454    |
 | Etotal =792.517    grad(E)=66.212     E(BOND)=287.198    E(ANGL)=354.644    |
 | E(IMPR)=71.568     E(VDW )=22.229     E(CDIH)=34.592     E(NOE )=22.284     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1593.135        E(kin)=815.325       temperature=1016.829   |
 | Etotal =777.810    grad(E)=61.903     E(BOND)=247.833    E(ANGL)=374.659    |
 | E(IMPR)=88.902     E(VDW )=22.043     E(CDIH)=27.916     E(NOE )=16.457     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1576.231        E(kin)=777.541       temperature=969.706    |
 | Etotal =798.690    grad(E)=66.891     E(BOND)=255.564    E(ANGL)=377.052    |
 | E(IMPR)=99.268     E(VDW )=21.259     E(CDIH)=21.555     E(NOE )=23.992     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1562.833        E(kin)=825.417       temperature=1029.414   |
 | Etotal =737.416    grad(E)=61.245     E(BOND)=265.169    E(ANGL)=347.043    |
 | E(IMPR)=71.458     E(VDW )=19.936     E(CDIH)=20.048     E(NOE )=13.761     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1601.900        E(kin)=755.090       temperature=941.707    |
 | Etotal =846.810    grad(E)=66.426     E(BOND)=285.999    E(ANGL)=411.990    |
 | E(IMPR)=87.017     E(VDW )=18.785     E(CDIH)=24.898     E(NOE )=18.120     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1622.137        E(kin)=826.788       temperature=1031.124   |
 | Etotal =795.349    grad(E)=62.935     E(BOND)=231.314    E(ANGL)=389.144    |
 | E(IMPR)=87.129     E(VDW )=20.744     E(CDIH)=42.417     E(NOE )=24.601     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1599.592        E(kin)=783.691       temperature=977.376    |
 | Etotal =815.901    grad(E)=65.230     E(BOND)=238.478    E(ANGL)=421.598    |
 | E(IMPR)=83.117     E(VDW )=20.933     E(CDIH)=31.705     E(NOE )=20.070     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1609.250        E(kin)=814.941       temperature=1016.349   |
 | Etotal =794.310    grad(E)=62.930     E(BOND)=269.638    E(ANGL)=357.738    |
 | E(IMPR)=92.928     E(VDW )=21.555     E(CDIH)=32.887     E(NOE )=19.563     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1612.262        E(kin)=802.129       temperature=1000.371   |
 | Etotal =810.133    grad(E)=63.105     E(BOND)=304.666    E(ANGL)=353.595    |
 | E(IMPR)=72.511     E(VDW )=21.676     E(CDIH)=40.933     E(NOE )=16.751     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1618.018        E(kin)=777.811       temperature=970.043    |
 | Etotal =840.206    grad(E)=66.419     E(BOND)=267.234    E(ANGL)=396.881    |
 | E(IMPR)=97.516     E(VDW )=23.164     E(CDIH)=35.760     E(NOE )=19.652     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1574.912        E(kin)=793.805       temperature=989.989    |
 | Etotal =781.107    grad(E)=61.812     E(BOND)=238.040    E(ANGL)=375.526    |
 | E(IMPR)=90.900     E(VDW )=22.690     E(CDIH)=35.680     E(NOE )=18.271     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1585.121        E(kin)=813.789       temperature=1014.913   |
 | Etotal =771.332    grad(E)=63.625     E(BOND)=239.497    E(ANGL)=373.204    |
 | E(IMPR)=80.247     E(VDW )=22.923     E(CDIH)=34.270     E(NOE )=21.190     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1633.733        E(kin)=791.530       temperature=987.153    |
 | Etotal =842.203    grad(E)=65.351     E(BOND)=241.487    E(ANGL)=417.165    |
 | E(IMPR)=91.731     E(VDW )=23.476     E(CDIH)=35.336     E(NOE )=33.008     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1603.385        E(kin)=785.287       temperature=979.367    |
 | Etotal =818.098    grad(E)=67.019     E(BOND)=295.249    E(ANGL)=349.864    |
 | E(IMPR)=85.829     E(VDW )=22.826     E(CDIH)=44.046     E(NOE )=20.284     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1584.213        E(kin)=807.458       temperature=1007.017   |
 | Etotal =776.755    grad(E)=64.830     E(BOND)=288.250    E(ANGL)=337.673    |
 | E(IMPR)=68.902     E(VDW )=21.980     E(CDIH)=43.544     E(NOE )=16.406     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1577.805        E(kin)=816.296       temperature=1018.039   |
 | Etotal =761.510    grad(E)=63.504     E(BOND)=247.245    E(ANGL)=366.852    |
 | E(IMPR)=71.441     E(VDW )=20.463     E(CDIH)=41.841     E(NOE )=13.667     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1613.025        E(kin)=803.610       temperature=1002.218   |
 | Etotal =809.415    grad(E)=66.194     E(BOND)=275.140    E(ANGL)=382.830    |
 | E(IMPR)=73.796     E(VDW )=21.155     E(CDIH)=44.883     E(NOE )=11.611     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1583.905        E(kin)=818.131       temperature=1020.327   |
 | Etotal =765.774    grad(E)=63.341     E(BOND)=245.869    E(ANGL)=346.311    |
 | E(IMPR)=100.100    E(VDW )=21.393     E(CDIH)=31.937     E(NOE )=20.164     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1590.859        E(kin)=777.819       temperature=970.052    |
 | Etotal =813.040    grad(E)=65.930     E(BOND)=258.246    E(ANGL)=375.666    |
 | E(IMPR)=87.435     E(VDW )=23.656     E(CDIH)=40.723     E(NOE )=27.315     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1593.115        E(kin)=769.743       temperature=959.981    |
 | Etotal =823.372    grad(E)=66.276     E(BOND)=326.733    E(ANGL)=332.008    |
 | E(IMPR)=90.850     E(VDW )=23.213     E(CDIH)=30.132     E(NOE )=20.434     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1593.922        E(kin)=778.315       temperature=970.672    |
 | Etotal =815.607    grad(E)=66.973     E(BOND)=291.335    E(ANGL)=366.685    |
 | E(IMPR)=84.997     E(VDW )=23.605     E(CDIH)=33.571     E(NOE )=15.414     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1620.192        E(kin)=774.825       temperature=966.318    |
 | Etotal =845.368    grad(E)=68.540     E(BOND)=248.747    E(ANGL)=428.461    |
 | E(IMPR)=86.081     E(VDW )=24.072     E(CDIH)=35.737     E(NOE )=22.270     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1602.256        E(kin)=811.420       temperature=1011.958   |
 | Etotal =790.836    grad(E)=66.304     E(BOND)=259.490    E(ANGL)=372.878    |
 | E(IMPR)=76.209     E(VDW )=23.097     E(CDIH)=47.382     E(NOE )=11.781     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1616.264        E(kin)=793.640       temperature=989.784    |
 | Etotal =822.624    grad(E)=68.123     E(BOND)=290.661    E(ANGL)=353.767    |
 | E(IMPR)=97.730     E(VDW )=23.871     E(CDIH)=39.838     E(NOE )=16.757     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2908.467        E(kin)=807.721       temperature=1007.345   |
 | Etotal =2100.747   grad(E)=140.749    E(BOND)=273.911    E(ANGL)=951.709    |
 | E(IMPR)=800.422    E(VDW )=25.577     E(CDIH)=34.912     E(NOE )=14.216     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1835.480        E(kin)=834.092       temperature=1040.233   |
 | Etotal =1001.388   grad(E)=97.993     E(BOND)=261.526    E(ANGL)=480.235    |
 | E(IMPR)=168.383    E(VDW )=25.870     E(CDIH)=31.386     E(NOE )=33.987     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1727.529        E(kin)=868.011       temperature=1082.536   |
 | Etotal =859.518    grad(E)=93.365     E(BOND)=259.033    E(ANGL)=415.670    |
 | E(IMPR)=108.311    E(VDW )=27.246     E(CDIH)=26.142     E(NOE )=23.115     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1729.923        E(kin)=784.414       temperature=978.277    |
 | Etotal =945.509    grad(E)=99.591     E(BOND)=317.720    E(ANGL)=404.856    |
 | E(IMPR)=145.592    E(VDW )=25.655     E(CDIH)=28.949     E(NOE )=22.738     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1712.424        E(kin)=777.969       temperature=970.240    |
 | Etotal =934.455    grad(E)=97.265     E(BOND)=287.909    E(ANGL)=426.125    |
 | E(IMPR)=131.948    E(VDW )=27.313     E(CDIH)=39.662     E(NOE )=21.499     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1711.180        E(kin)=834.217       temperature=1040.389   |
 | Etotal =876.964    grad(E)=92.345     E(BOND)=291.021    E(ANGL)=363.631    |
 | E(IMPR)=135.127    E(VDW )=24.236     E(CDIH)=38.298     E(NOE )=24.651     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1704.569        E(kin)=769.431       temperature=959.592    |
 | Etotal =935.138    grad(E)=97.191     E(BOND)=294.326    E(ANGL)=451.455    |
 | E(IMPR)=114.035    E(VDW )=21.703     E(CDIH)=34.869     E(NOE )=18.750     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1735.928        E(kin)=832.524       temperature=1038.277   |
 | Etotal =903.405    grad(E)=98.604     E(BOND)=298.174    E(ANGL)=395.337    |
 | E(IMPR)=128.715    E(VDW )=20.906     E(CDIH)=42.284     E(NOE )=17.987     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1728.824        E(kin)=781.907       temperature=975.151    |
 | Etotal =946.917    grad(E)=100.458    E(BOND)=262.857    E(ANGL)=441.518    |
 | E(IMPR)=157.011    E(VDW )=22.773     E(CDIH)=47.820     E(NOE )=14.938     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1733.927        E(kin)=789.187       temperature=984.231    |
 | Etotal =944.739    grad(E)=96.019     E(BOND)=304.099    E(ANGL)=418.248    |
 | E(IMPR)=128.650    E(VDW )=18.549     E(CDIH)=67.590     E(NOE )=7.604      |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1743.152        E(kin)=858.578       temperature=1070.771   |
 | Etotal =884.574    grad(E)=92.194     E(BOND)=275.718    E(ANGL)=419.508    |
 | E(IMPR)=98.041     E(VDW )=19.259     E(CDIH)=61.896     E(NOE )=10.152     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1705.246        E(kin)=817.635       temperature=1019.709   |
 | Etotal =887.611    grad(E)=98.709     E(BOND)=242.212    E(ANGL)=410.070    |
 | E(IMPR)=147.170    E(VDW )=17.385     E(CDIH)=43.213     E(NOE )=27.561     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1728.649        E(kin)=773.432       temperature=964.582    |
 | Etotal =955.217    grad(E)=100.948    E(BOND)=276.778    E(ANGL)=452.222    |
 | E(IMPR)=137.663    E(VDW )=17.609     E(CDIH)=38.941     E(NOE )=32.003     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1725.394        E(kin)=736.142       temperature=918.075    |
 | Etotal =989.252    grad(E)=98.762     E(BOND)=328.721    E(ANGL)=440.171    |
 | E(IMPR)=135.481    E(VDW )=15.886     E(CDIH)=51.209     E(NOE )=17.783     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1737.611        E(kin)=826.565       temperature=1030.847   |
 | Etotal =911.045    grad(E)=99.374     E(BOND)=269.829    E(ANGL)=415.443    |
 | E(IMPR)=133.156    E(VDW )=16.156     E(CDIH)=46.488     E(NOE )=29.974     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1732.780        E(kin)=792.419       temperature=988.261    |
 | Etotal =940.361    grad(E)=97.655     E(BOND)=336.685    E(ANGL)=393.218    |
 | E(IMPR)=117.011    E(VDW )=16.990     E(CDIH)=43.480     E(NOE )=32.978     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1722.603        E(kin)=827.402       temperature=1031.890   |
 | Etotal =895.201    grad(E)=95.842     E(BOND)=292.567    E(ANGL)=415.093    |
 | E(IMPR)=100.586    E(VDW )=17.720     E(CDIH)=43.046     E(NOE )=26.189     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1710.101        E(kin)=797.602       temperature=994.725    |
 | Etotal =912.499    grad(E)=95.738     E(BOND)=278.866    E(ANGL)=445.732    |
 | E(IMPR)=103.220    E(VDW )=16.999     E(CDIH)=34.454     E(NOE )=33.227     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1720.789        E(kin)=864.755       temperature=1078.475   |
 | Etotal =856.034    grad(E)=92.800     E(BOND)=279.681    E(ANGL)=387.696    |
 | E(IMPR)=93.742     E(VDW )=17.754     E(CDIH)=53.335     E(NOE )=23.826     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1747.558        E(kin)=797.804       temperature=994.977    |
 | Etotal =949.754    grad(E)=96.808     E(BOND)=292.157    E(ANGL)=423.930    |
 | E(IMPR)=128.345    E(VDW )=19.560     E(CDIH)=51.857     E(NOE )=33.905     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1701.670        E(kin)=817.756       temperature=1019.860   |
 | Etotal =883.914    grad(E)=94.188     E(BOND)=292.563    E(ANGL)=393.851    |
 | E(IMPR)=111.763    E(VDW )=18.619     E(CDIH)=38.579     E(NOE )=28.540     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1703.409        E(kin)=794.467       temperature=990.815    |
 | Etotal =908.942    grad(E)=93.713     E(BOND)=292.742    E(ANGL)=424.526    |
 | E(IMPR)=118.993    E(VDW )=17.256     E(CDIH)=40.903     E(NOE )=14.523     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1733.939        E(kin)=843.212       temperature=1051.607   |
 | Etotal =890.727    grad(E)=94.859     E(BOND)=277.521    E(ANGL)=396.845    |
 | E(IMPR)=135.147    E(VDW )=17.876     E(CDIH)=49.843     E(NOE )=13.493     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1743.842        E(kin)=798.060       temperature=995.297    |
 | Etotal =945.782    grad(E)=98.777     E(BOND)=295.702    E(ANGL)=442.229    |
 | E(IMPR)=109.367    E(VDW )=17.059     E(CDIH)=41.376     E(NOE )=40.049     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1723.564        E(kin)=842.765       temperature=1051.050   |
 | Etotal =880.799    grad(E)=95.141     E(BOND)=263.229    E(ANGL)=409.287    |
 | E(IMPR)=126.831    E(VDW )=17.792     E(CDIH)=37.659     E(NOE )=26.002     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1734.675        E(kin)=767.073       temperature=956.651    |
 | Etotal =967.603    grad(E)=104.568    E(BOND)=348.617    E(ANGL)=435.264    |
 | E(IMPR)=108.093    E(VDW )=17.538     E(CDIH)=35.215     E(NOE )=22.875     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1750.738        E(kin)=767.553       temperature=957.249    |
 | Etotal =983.185    grad(E)=102.445    E(BOND)=280.099    E(ANGL)=492.309    |
 | E(IMPR)=121.043    E(VDW )=19.293     E(CDIH)=37.398     E(NOE )=33.044     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1739.000        E(kin)=795.883       temperature=992.581    |
 | Etotal =943.117    grad(E)=100.344    E(BOND)=289.672    E(ANGL)=434.401    |
 | E(IMPR)=128.355    E(VDW )=22.262     E(CDIH)=36.958     E(NOE )=31.468     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1767.216        E(kin)=791.389       temperature=986.977    |
 | Etotal =975.828    grad(E)=104.547    E(BOND)=320.690    E(ANGL)=461.468    |
 | E(IMPR)=107.205    E(VDW )=22.879     E(CDIH)=39.956     E(NOE )=23.629     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1721.142        E(kin)=825.961       temperature=1030.093   |
 | Etotal =895.181    grad(E)=95.420     E(BOND)=284.153    E(ANGL)=426.690    |
 | E(IMPR)=102.348    E(VDW )=20.901     E(CDIH)=42.939     E(NOE )=18.150     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1689.026        E(kin)=810.448       temperature=1010.746   |
 | Etotal =878.578    grad(E)=93.653     E(BOND)=297.795    E(ANGL)=409.655    |
 | E(IMPR)=101.712    E(VDW )=18.790     E(CDIH)=28.498     E(NOE )=22.129     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1684.749        E(kin)=809.362       temperature=1009.392   |
 | Etotal =875.387    grad(E)=92.078     E(BOND)=252.706    E(ANGL)=418.025    |
 | E(IMPR)=131.987    E(VDW )=18.014     E(CDIH)=31.800     E(NOE )=22.855     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1697.245        E(kin)=824.049       temperature=1027.708   |
 | Etotal =873.197    grad(E)=94.842     E(BOND)=295.702    E(ANGL)=383.489    |
 | E(IMPR)=111.081    E(VDW )=17.481     E(CDIH)=38.537     E(NOE )=26.906     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1721.773        E(kin)=801.975       temperature=1000.179   |
 | Etotal =919.797    grad(E)=99.587     E(BOND)=327.024    E(ANGL)=403.625    |
 | E(IMPR)=116.710    E(VDW )=17.791     E(CDIH)=38.034     E(NOE )=16.614     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1708.048        E(kin)=787.171       temperature=981.716    |
 | Etotal =920.877    grad(E)=100.371    E(BOND)=292.400    E(ANGL)=441.489    |
 | E(IMPR)=120.046    E(VDW )=19.873     E(CDIH)=32.500     E(NOE )=14.568     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1667.826        E(kin)=753.068       temperature=939.185    |
 | Etotal =914.758    grad(E)=97.639     E(BOND)=306.631    E(ANGL)=415.441    |
 | E(IMPR)=111.857    E(VDW )=19.346     E(CDIH)=34.463     E(NOE )=27.020     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1693.087        E(kin)=835.639       temperature=1042.162   |
 | Etotal =857.448    grad(E)=96.062     E(BOND)=259.794    E(ANGL)=413.159    |
 | E(IMPR)=110.684    E(VDW )=23.107     E(CDIH)=30.595     E(NOE )=20.110     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1742.006        E(kin)=806.150       temperature=1005.385   |
 | Etotal =935.856    grad(E)=97.623     E(BOND)=329.536    E(ANGL)=416.727    |
 | E(IMPR)=97.154     E(VDW )=24.554     E(CDIH)=36.197     E(NOE )=31.688     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1742.743        E(kin)=820.065       temperature=1022.740   |
 | Etotal =922.678    grad(E)=97.898     E(BOND)=307.708    E(ANGL)=416.132    |
 | E(IMPR)=109.906    E(VDW )=26.340     E(CDIH)=36.701     E(NOE )=25.891     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1750.017        E(kin)=808.788       temperature=1008.676   |
 | Etotal =941.228    grad(E)=101.221    E(BOND)=298.612    E(ANGL)=431.279    |
 | E(IMPR)=122.457    E(VDW )=26.204     E(CDIH)=41.047     E(NOE )=21.629     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1727.348        E(kin)=784.891       temperature=978.873    |
 | Etotal =942.457    grad(E)=98.775     E(BOND)=302.249    E(ANGL)=435.011    |
 | E(IMPR)=120.079    E(VDW )=26.421     E(CDIH)=40.310     E(NOE )=18.386     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1704.212        E(kin)=805.748       temperature=1004.885   |
 | Etotal =898.464    grad(E)=95.032     E(BOND)=274.383    E(ANGL)=413.421    |
 | E(IMPR)=119.873    E(VDW )=23.206     E(CDIH)=42.617     E(NOE )=24.963     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1724.744        E(kin)=777.462       temperature=969.608    |
 | Etotal =947.282    grad(E)=101.891    E(BOND)=323.085    E(ANGL)=435.220    |
 | E(IMPR)=110.246    E(VDW )=20.835     E(CDIH)=37.763     E(NOE )=20.132     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1711.292        E(kin)=827.731       temperature=1032.300   |
 | Etotal =883.561    grad(E)=96.768     E(BOND)=262.920    E(ANGL)=445.351    |
 | E(IMPR)=104.608    E(VDW )=20.788     E(CDIH)=32.733     E(NOE )=17.160     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1691.016        E(kin)=812.297       temperature=1013.052   |
 | Etotal =878.718    grad(E)=97.815     E(BOND)=289.314    E(ANGL)=396.809    |
 | E(IMPR)=110.936    E(VDW )=19.794     E(CDIH)=33.966     E(NOE )=27.900     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1688.390        E(kin)=773.455       temperature=964.610    |
 | Etotal =914.935    grad(E)=98.307     E(BOND)=306.607    E(ANGL)=428.649    |
 | E(IMPR)=103.418    E(VDW )=19.361     E(CDIH)=36.364     E(NOE )=20.537     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1696.024        E(kin)=794.068       temperature=990.318    |
 | Etotal =901.955    grad(E)=95.254     E(BOND)=289.351    E(ANGL)=416.336    |
 | E(IMPR)=103.456    E(VDW )=18.888     E(CDIH)=42.761     E(NOE )=31.163     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1716.698        E(kin)=805.788       temperature=1004.935   |
 | Etotal =910.910    grad(E)=95.313     E(BOND)=306.206    E(ANGL)=402.970    |
 | E(IMPR)=104.574    E(VDW )=19.524     E(CDIH)=43.247     E(NOE )=34.388     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1720.387        E(kin)=825.668       temperature=1029.728   |
 | Etotal =894.719    grad(E)=96.748     E(BOND)=319.929    E(ANGL)=403.369    |
 | E(IMPR)=93.012     E(VDW )=19.021     E(CDIH)=35.397     E(NOE )=23.991     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1730.527        E(kin)=807.019       temperature=1006.469   |
 | Etotal =923.508    grad(E)=95.572     E(BOND)=320.517    E(ANGL)=421.804    |
 | E(IMPR)=99.720     E(VDW )=18.948     E(CDIH)=35.064     E(NOE )=27.455     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1694.087        E(kin)=809.145       temperature=1009.121   |
 | Etotal =884.941    grad(E)=96.424     E(BOND)=277.194    E(ANGL)=437.190    |
 | E(IMPR)=99.212     E(VDW )=19.731     E(CDIH)=33.511     E(NOE )=18.103     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1726.970        E(kin)=773.658       temperature=964.863    |
 | Etotal =953.312    grad(E)=102.108    E(BOND)=346.072    E(ANGL)=447.508    |
 | E(IMPR)=87.912     E(VDW )=22.061     E(CDIH)=38.191     E(NOE )=11.568     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1706.458        E(kin)=779.273       temperature=971.867    |
 | Etotal =927.185    grad(E)=96.931     E(BOND)=299.853    E(ANGL)=451.897    |
 | E(IMPR)=84.720     E(VDW )=21.577     E(CDIH)=44.035     E(NOE )=25.103     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1711.475        E(kin)=787.268       temperature=981.837    |
 | Etotal =924.208    grad(E)=102.501    E(BOND)=279.432    E(ANGL)=448.524    |
 | E(IMPR)=108.753    E(VDW )=20.973     E(CDIH)=39.331     E(NOE )=27.195     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1713.242        E(kin)=798.077       temperature=995.318    |
 | Etotal =915.165    grad(E)=96.874     E(BOND)=325.939    E(ANGL)=374.520    |
 | E(IMPR)=118.782    E(VDW )=20.724     E(CDIH)=34.131     E(NOE )=41.068     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1717.434        E(kin)=827.105       temperature=1031.520   |
 | Etotal =890.329    grad(E)=94.437     E(BOND)=266.202    E(ANGL)=447.461    |
 | E(IMPR)=93.312     E(VDW )=20.099     E(CDIH)=32.946     E(NOE )=30.309     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1724.615        E(kin)=788.862       temperature=983.825    |
 | Etotal =935.753    grad(E)=96.485     E(BOND)=339.153    E(ANGL)=410.211    |
 | E(IMPR)=97.352     E(VDW )=19.938     E(CDIH)=34.797     E(NOE )=34.302     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1734.526        E(kin)=760.617       temperature=948.599    |
 | Etotal =973.909    grad(E)=104.685    E(BOND)=305.966    E(ANGL)=473.404    |
 | E(IMPR)=113.410    E(VDW )=19.797     E(CDIH)=33.870     E(NOE )=27.462     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1703.938        E(kin)=807.461       temperature=1007.020   |
 | Etotal =896.477    grad(E)=95.500     E(BOND)=268.044    E(ANGL)=448.775    |
 | E(IMPR)=104.904    E(VDW )=17.897     E(CDIH)=38.945     E(NOE )=17.911     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1683.671        E(kin)=779.056       temperature=971.596    |
 | Etotal =904.614    grad(E)=97.115     E(BOND)=284.991    E(ANGL)=458.437    |
 | E(IMPR)=90.174     E(VDW )=17.965     E(CDIH)=39.168     E(NOE )=13.880     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1691.964        E(kin)=820.123       temperature=1022.812   |
 | Etotal =871.841    grad(E)=96.698     E(BOND)=323.492    E(ANGL)=379.669    |
 | E(IMPR)=102.373    E(VDW )=18.199     E(CDIH)=34.227     E(NOE )=13.881     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1696.239        E(kin)=825.662       temperature=1029.721   |
 | Etotal =870.576    grad(E)=94.498     E(BOND)=282.436    E(ANGL)=410.321    |
 | E(IMPR)=106.800    E(VDW )=17.663     E(CDIH)=37.180     E(NOE )=16.175     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1675.587        E(kin)=827.998       temperature=1032.633   |
 | Etotal =847.589    grad(E)=94.785     E(BOND)=261.145    E(ANGL)=421.703    |
 | E(IMPR)=97.725     E(VDW )=17.158     E(CDIH)=26.692     E(NOE )=23.165     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1700.731        E(kin)=800.297       temperature=998.086    |
 | Etotal =900.434    grad(E)=95.416     E(BOND)=309.671    E(ANGL)=419.422    |
 | E(IMPR)=96.405     E(VDW )=17.640     E(CDIH)=26.687     E(NOE )=30.609     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1701.044        E(kin)=806.919       temperature=1006.344   |
 | Etotal =894.126    grad(E)=95.695     E(BOND)=317.534    E(ANGL)=414.330    |
 | E(IMPR)=85.563     E(VDW )=17.483     E(CDIH)=25.090     E(NOE )=34.127     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1714.349        E(kin)=816.320       temperature=1018.069   |
 | Etotal =898.029    grad(E)=93.397     E(BOND)=305.031    E(ANGL)=420.485    |
 | E(IMPR)=104.239    E(VDW )=17.647     E(CDIH)=24.118     E(NOE )=26.508     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1694.887        E(kin)=775.206       temperature=966.794    |
 | Etotal =919.682    grad(E)=96.617     E(BOND)=291.620    E(ANGL)=450.158    |
 | E(IMPR)=97.714     E(VDW )=17.225     E(CDIH)=34.713     E(NOE )=28.251     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1715.353        E(kin)=825.430       temperature=1029.431   |
 | Etotal =889.923    grad(E)=97.139     E(BOND)=280.499    E(ANGL)=413.755    |
 | E(IMPR)=107.643    E(VDW )=17.018     E(CDIH)=37.320     E(NOE )=33.689     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1699.477        E(kin)=849.491       temperature=1059.438   |
 | Etotal =849.987    grad(E)=94.977     E(BOND)=260.783    E(ANGL)=414.259    |
 | E(IMPR)=96.982     E(VDW )=16.390     E(CDIH)=34.669     E(NOE )=26.904     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1686.201        E(kin)=781.914       temperature=975.159    |
 | Etotal =904.287    grad(E)=98.621     E(BOND)=285.352    E(ANGL)=422.960    |
 | E(IMPR)=128.145    E(VDW )=16.723     E(CDIH)=37.622     E(NOE )=13.485     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1692.166        E(kin)=794.246       temperature=990.540    |
 | Etotal =897.920    grad(E)=96.482     E(BOND)=277.610    E(ANGL)=427.272    |
 | E(IMPR)=109.270    E(VDW )=17.265     E(CDIH)=40.840     E(NOE )=25.663     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1683.857        E(kin)=782.180       temperature=975.492    |
 | Etotal =901.677    grad(E)=95.780     E(BOND)=296.972    E(ANGL)=403.174    |
 | E(IMPR)=121.537    E(VDW )=18.557     E(CDIH)=46.645     E(NOE )=14.792     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1695.858        E(kin)=791.922       temperature=987.642    |
 | Etotal =903.935    grad(E)=99.434     E(BOND)=310.109    E(ANGL)=405.853    |
 | E(IMPR)=108.647    E(VDW )=18.625     E(CDIH)=44.937     E(NOE )=15.765     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1697.630        E(kin)=830.157       temperature=1035.326   |
 | Etotal =867.472    grad(E)=97.762     E(BOND)=280.522    E(ANGL)=389.249    |
 | E(IMPR)=118.078    E(VDW )=19.229     E(CDIH)=41.921     E(NOE )=18.473     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1706.633        E(kin)=809.253       temperature=1009.256   |
 | Etotal =897.380    grad(E)=94.280     E(BOND)=292.756    E(ANGL)=403.652    |
 | E(IMPR)=108.156    E(VDW )=18.267     E(CDIH)=43.842     E(NOE )=30.707     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1724.016        E(kin)=786.201       temperature=980.506    |
 | Etotal =937.815    grad(E)=103.611    E(BOND)=290.938    E(ANGL)=433.909    |
 | E(IMPR)=125.269    E(VDW )=20.285     E(CDIH)=39.750     E(NOE )=27.665     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1718.715        E(kin)=825.785       temperature=1029.873   |
 | Etotal =892.930    grad(E)=97.790     E(BOND)=271.101    E(ANGL)=410.651    |
 | E(IMPR)=131.910    E(VDW )=21.350     E(CDIH)=37.829     E(NOE )=20.089     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1702.905        E(kin)=788.951       temperature=983.936    |
 | Etotal =913.954    grad(E)=96.214     E(BOND)=303.101    E(ANGL)=421.854    |
 | E(IMPR)=107.123    E(VDW )=23.024     E(CDIH)=40.047     E(NOE )=18.805     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1702.183        E(kin)=864.732       temperature=1078.446   |
 | Etotal =837.451    grad(E)=91.032     E(BOND)=251.331    E(ANGL)=412.286    |
 | E(IMPR)=90.251     E(VDW )=23.064     E(CDIH)=45.268     E(NOE )=15.251     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1708.759        E(kin)=799.347       temperature=996.901    |
 | Etotal =909.412    grad(E)=97.932     E(BOND)=298.211    E(ANGL)=422.039    |
 | E(IMPR)=101.937    E(VDW )=22.114     E(CDIH)=39.915     E(NOE )=25.197     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1699.648        E(kin)=804.715       temperature=1003.596   |
 | Etotal =894.933    grad(E)=96.611     E(BOND)=295.540    E(ANGL)=389.100    |
 | E(IMPR)=123.550    E(VDW )=22.653     E(CDIH)=38.467     E(NOE )=25.622     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1716.411        E(kin)=803.583       temperature=1002.185   |
 | Etotal =912.827    grad(E)=97.856     E(BOND)=273.189    E(ANGL)=452.128    |
 | E(IMPR)=95.439     E(VDW )=20.438     E(CDIH)=42.271     E(NOE )=29.362     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1704.746        E(kin)=826.706       temperature=1031.022   |
 | Etotal =878.040    grad(E)=91.637     E(BOND)=304.244    E(ANGL)=370.458    |
 | E(IMPR)=110.896    E(VDW )=20.522     E(CDIH)=40.496     E(NOE )=31.424     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1682.655        E(kin)=833.925       temperature=1040.026   |
 | Etotal =848.729    grad(E)=89.187     E(BOND)=284.869    E(ANGL)=403.721    |
 | E(IMPR)=83.682     E(VDW )=20.188     E(CDIH)=30.089     E(NOE )=26.179     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1676.771        E(kin)=848.201       temperature=1057.830   |
 | Etotal =828.570    grad(E)=91.514     E(BOND)=273.756    E(ANGL)=367.808    |
 | E(IMPR)=105.328    E(VDW )=19.440     E(CDIH)=29.999     E(NOE )=32.239     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1700.594        E(kin)=805.899       temperature=1005.073   |
 | Etotal =894.694    grad(E)=95.080     E(BOND)=272.790    E(ANGL)=436.683    |
 | E(IMPR)=109.082    E(VDW )=20.351     E(CDIH)=26.766     E(NOE )=29.021     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1672.943        E(kin)=848.179       temperature=1057.802   |
 | Etotal =824.765    grad(E)=91.345     E(BOND)=289.365    E(ANGL)=357.293    |
 | E(IMPR)=94.998     E(VDW )=20.602     E(CDIH)=25.270     E(NOE )=37.236     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1670.412        E(kin)=779.653       temperature=972.340    |
 | Etotal =890.760    grad(E)=96.471     E(BOND)=277.119    E(ANGL)=433.696    |
 | E(IMPR)=106.050    E(VDW )=22.168     E(CDIH)=28.255     E(NOE )=23.472     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1655.326        E(kin)=803.357       temperature=1001.902   |
 | Etotal =851.969    grad(E)=94.965     E(BOND)=284.795    E(ANGL)=376.080    |
 | E(IMPR)=115.052    E(VDW )=21.859     E(CDIH)=31.462     E(NOE )=22.722     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1682.081        E(kin)=784.410       temperature=978.273    |
 | Etotal =897.670    grad(E)=99.514     E(BOND)=293.186    E(ANGL)=434.446    |
 | E(IMPR)=104.476    E(VDW )=21.128     E(CDIH)=29.228     E(NOE )=15.206     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1682.674        E(kin)=734.435       temperature=915.947    |
 | Etotal =948.239    grad(E)=97.249     E(BOND)=287.154    E(ANGL)=483.170    |
 | E(IMPR)=106.304    E(VDW )=19.406     E(CDIH)=29.472     E(NOE )=22.732     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1696.925        E(kin)=777.482       temperature=969.632    |
 | Etotal =919.443    grad(E)=101.811    E(BOND)=311.007    E(ANGL)=446.502    |
 | E(IMPR)=85.748     E(VDW )=18.112     E(CDIH)=27.734     E(NOE )=30.342     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1689.843        E(kin)=760.258       temperature=948.152    |
 | Etotal =929.584    grad(E)=100.066    E(BOND)=347.217    E(ANGL)=405.698    |
 | E(IMPR)=99.741     E(VDW )=18.351     E(CDIH)=27.212     E(NOE )=31.366     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1671.861        E(kin)=792.475       temperature=988.331    |
 | Etotal =879.387    grad(E)=93.320     E(BOND)=293.966    E(ANGL)=408.344    |
 | E(IMPR)=103.457    E(VDW )=18.456     E(CDIH)=27.754     E(NOE )=27.411     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1669.726        E(kin)=780.776       temperature=973.741    |
 | Etotal =888.950    grad(E)=98.730     E(BOND)=255.085    E(ANGL)=455.707    |
 | E(IMPR)=112.325    E(VDW )=18.316     E(CDIH)=26.529     E(NOE )=20.988     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1659.820        E(kin)=843.237       temperature=1051.638   |
 | Etotal =816.583    grad(E)=93.421     E(BOND)=272.134    E(ANGL)=348.346    |
 | E(IMPR)=138.161    E(VDW )=18.255     E(CDIH)=24.871     E(NOE )=14.814     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1668.797        E(kin)=790.912       temperature=986.382    |
 | Etotal =877.885    grad(E)=97.155     E(BOND)=301.984    E(ANGL)=427.466    |
 | E(IMPR)=85.483     E(VDW )=18.405     E(CDIH)=27.516     E(NOE )=17.031     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1673.721        E(kin)=764.185       temperature=953.049    |
 | Etotal =909.537    grad(E)=97.740     E(BOND)=281.317    E(ANGL)=433.221    |
 | E(IMPR)=121.308    E(VDW )=18.022     E(CDIH)=33.804     E(NOE )=21.864     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1670.064        E(kin)=835.717       temperature=1042.260   |
 | Etotal =834.347    grad(E)=91.175     E(BOND)=245.668    E(ANGL)=429.814    |
 | E(IMPR)=91.273     E(VDW )=19.572     E(CDIH)=31.165     E(NOE )=16.855     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1662.549        E(kin)=817.836       temperature=1019.960   |
 | Etotal =844.713    grad(E)=92.552     E(BOND)=267.240    E(ANGL)=415.825    |
 | E(IMPR)=94.840     E(VDW )=17.603     E(CDIH)=32.420     E(NOE )=16.785     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1690.837        E(kin)=797.640       temperature=994.772    |
 | Etotal =893.198    grad(E)=101.278    E(BOND)=277.241    E(ANGL)=432.938    |
 | E(IMPR)=108.297    E(VDW )=19.091     E(CDIH)=34.086     E(NOE )=21.545     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1665.092        E(kin)=793.297       temperature=989.356    |
 | Etotal =871.795    grad(E)=95.493     E(BOND)=316.064    E(ANGL)=384.967    |
 | E(IMPR)=104.747    E(VDW )=19.251     E(CDIH)=32.312     E(NOE )=14.454     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1691.790        E(kin)=784.838       temperature=978.806    |
 | Etotal =906.952    grad(E)=98.465     E(BOND)=292.671    E(ANGL)=424.223    |
 | E(IMPR)=122.219    E(VDW )=19.031     E(CDIH)=37.641     E(NOE )=11.167     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1664.479        E(kin)=796.687       temperature=993.584    |
 | Etotal =867.792    grad(E)=94.144     E(BOND)=269.576    E(ANGL)=443.839    |
 | E(IMPR)=77.968     E(VDW )=17.983     E(CDIH)=36.410     E(NOE )=22.016     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1681.584        E(kin)=799.362       temperature=996.920    |
 | Etotal =882.223    grad(E)=94.420     E(BOND)=302.834    E(ANGL)=403.615    |
 | E(IMPR)=107.201    E(VDW )=16.758     E(CDIH)=31.502     E(NOE )=20.312     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1688.809        E(kin)=768.079       temperature=957.905    |
 | Etotal =920.730    grad(E)=100.346    E(BOND)=315.763    E(ANGL)=441.364    |
 | E(IMPR)=87.584     E(VDW )=15.705     E(CDIH)=35.188     E(NOE )=25.125     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1652.568        E(kin)=823.239       temperature=1026.699   |
 | Etotal =829.329    grad(E)=92.236     E(BOND)=285.217    E(ANGL)=394.871    |
 | E(IMPR)=90.111     E(VDW )=15.039     E(CDIH)=30.704     E(NOE )=13.388     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1669.829        E(kin)=797.202       temperature=994.226    |
 | Etotal =872.628    grad(E)=99.294     E(BOND)=282.672    E(ANGL)=432.572    |
 | E(IMPR)=98.004     E(VDW )=14.753     E(CDIH)=27.123     E(NOE )=17.503     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1677.767        E(kin)=782.641       temperature=976.067    |
 | Etotal =895.126    grad(E)=98.817     E(BOND)=315.010    E(ANGL)=412.467    |
 | E(IMPR)=103.055    E(VDW )=13.796     E(CDIH)=33.238     E(NOE )=17.561     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1652.536        E(kin)=815.162       temperature=1016.625   |
 | Etotal =837.374    grad(E)=97.169     E(BOND)=281.930    E(ANGL)=389.859    |
 | E(IMPR)=103.210    E(VDW )=15.228     E(CDIH)=29.551     E(NOE )=17.596     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1670.993        E(kin)=780.368       temperature=973.232    |
 | Etotal =890.625    grad(E)=100.211    E(BOND)=314.919    E(ANGL)=378.098    |
 | E(IMPR)=128.110    E(VDW )=15.412     E(CDIH)=32.238     E(NOE )=21.848     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1670.205        E(kin)=795.802       temperature=992.480    |
 | Etotal =874.403    grad(E)=97.651     E(BOND)=253.594    E(ANGL)=441.880    |
 | E(IMPR)=107.874    E(VDW )=15.779     E(CDIH)=33.420     E(NOE )=21.856     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1681.330        E(kin)=766.573       temperature=956.027    |
 | Etotal =914.757    grad(E)=95.141     E(BOND)=289.571    E(ANGL)=436.389    |
 | E(IMPR)=110.199    E(VDW )=16.703     E(CDIH)=36.007     E(NOE )=25.889     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1714.921        E(kin)=810.683       temperature=1011.039   |
 | Etotal =904.239    grad(E)=97.927     E(BOND)=307.447    E(ANGL)=398.551    |
 | E(IMPR)=126.863    E(VDW )=15.703     E(CDIH)=33.879     E(NOE )=21.797     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1681.508        E(kin)=780.688       temperature=973.630    |
 | Etotal =900.820    grad(E)=96.408     E(BOND)=283.634    E(ANGL)=408.695    |
 | E(IMPR)=134.446    E(VDW )=15.207     E(CDIH)=35.759     E(NOE )=23.079     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1696.697        E(kin)=815.091       temperature=1016.536   |
 | Etotal =881.607    grad(E)=94.581     E(BOND)=297.266    E(ANGL)=417.089    |
 | E(IMPR)=102.536    E(VDW )=14.419     E(CDIH)=34.458     E(NOE )=15.839     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1709.929        E(kin)=809.946       temperature=1010.120   |
 | Etotal =899.983    grad(E)=98.190     E(BOND)=307.103    E(ANGL)=403.886    |
 | E(IMPR)=117.914    E(VDW )=14.456     E(CDIH)=35.248     E(NOE )=21.375     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1698.142        E(kin)=821.353       temperature=1024.346   |
 | Etotal =876.789    grad(E)=94.674     E(BOND)=290.838    E(ANGL)=374.590    |
 | E(IMPR)=129.786    E(VDW )=16.562     E(CDIH)=38.856     E(NOE )=26.156     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1694.272        E(kin)=855.792       temperature=1067.297   |
 | Etotal =838.480    grad(E)=92.174     E(BOND)=249.054    E(ANGL)=438.720    |
 | E(IMPR)=87.835     E(VDW )=16.234     E(CDIH)=33.378     E(NOE )=13.259     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1712.852        E(kin)=840.091       temperature=1047.715   |
 | Etotal =872.761    grad(E)=93.314     E(BOND)=253.352    E(ANGL)=399.067    |
 | E(IMPR)=132.894    E(VDW )=18.024     E(CDIH)=41.900     E(NOE )=27.524     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1693.143        E(kin)=834.888       temperature=1041.226   |
 | Etotal =858.254    grad(E)=95.993     E(BOND)=268.633    E(ANGL)=397.472    |
 | E(IMPR)=112.360    E(VDW )=17.579     E(CDIH)=41.281     E(NOE )=20.931     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1711.277        E(kin)=763.674       temperature=952.412    |
 | Etotal =947.603    grad(E)=102.160    E(BOND)=291.563    E(ANGL)=446.128    |
 | E(IMPR)=128.592    E(VDW )=18.064     E(CDIH)=43.715     E(NOE )=19.541     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1726.459        E(kin)=722.658       temperature=901.259    |
 | Etotal =1003.801   grad(E)=104.793    E(BOND)=296.599    E(ANGL)=475.225    |
 | E(IMPR)=146.377    E(VDW )=16.769     E(CDIH)=45.663     E(NOE )=23.168     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1704.247        E(kin)=801.274       temperature=999.304    |
 | Etotal =902.973    grad(E)=100.274    E(BOND)=282.152    E(ANGL)=429.692    |
 | E(IMPR)=108.545    E(VDW )=18.102     E(CDIH)=43.219     E(NOE )=21.264     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1685.402        E(kin)=819.453       temperature=1021.976   |
 | Etotal =865.949    grad(E)=93.794     E(BOND)=268.106    E(ANGL)=381.646    |
 | E(IMPR)=136.894    E(VDW )=17.268     E(CDIH)=46.547     E(NOE )=15.488     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1707.791        E(kin)=803.706       temperature=1002.338   |
 | Etotal =904.085    grad(E)=102.296    E(BOND)=272.171    E(ANGL)=440.122    |
 | E(IMPR)=125.101    E(VDW )=15.872     E(CDIH)=39.156     E(NOE )=11.663     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1710.633        E(kin)=760.608       temperature=948.589    |
 | Etotal =950.024    grad(E)=104.901    E(BOND)=279.924    E(ANGL)=479.726    |
 | E(IMPR)=119.430    E(VDW )=16.432     E(CDIH)=45.643     E(NOE )=8.870      |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1689.221        E(kin)=790.582       temperature=985.971    |
 | Etotal =898.639    grad(E)=99.806     E(BOND)=275.151    E(ANGL)=449.994    |
 | E(IMPR)=101.235    E(VDW )=16.793     E(CDIH)=43.937     E(NOE )=11.528     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1691.564        E(kin)=844.562       temperature=1053.291   |
 | Etotal =847.002    grad(E)=94.335     E(BOND)=322.235    E(ANGL)=348.685    |
 | E(IMPR)=90.714     E(VDW )=16.770     E(CDIH)=41.497     E(NOE )=27.101     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1725.526        E(kin)=844.168       temperature=1052.799   |
 | Etotal =881.358    grad(E)=93.206     E(BOND)=280.759    E(ANGL)=409.683    |
 | E(IMPR)=105.295    E(VDW )=17.578     E(CDIH)=39.424     E(NOE )=28.618     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1705.933        E(kin)=792.383       temperature=988.216    |
 | Etotal =913.550    grad(E)=95.111     E(BOND)=300.370    E(ANGL)=423.022    |
 | E(IMPR)=106.032    E(VDW )=17.548     E(CDIH)=40.242     E(NOE )=26.336     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1705.160        E(kin)=785.026       temperature=979.041    |
 | Etotal =920.133    grad(E)=101.152    E(BOND)=298.171    E(ANGL)=447.470    |
 | E(IMPR)=108.086    E(VDW )=18.890     E(CDIH)=34.550     E(NOE )=12.966     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1675.213        E(kin)=763.093       temperature=951.687    |
 | Etotal =912.120    grad(E)=99.369     E(BOND)=288.537    E(ANGL)=438.238    |
 | E(IMPR)=121.882    E(VDW )=18.590     E(CDIH)=35.634     E(NOE )=9.238      |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1672.655        E(kin)=836.507       temperature=1043.245   |
 | Etotal =836.148    grad(E)=90.816     E(BOND)=261.162    E(ANGL)=384.054    |
 | E(IMPR)=123.424    E(VDW )=17.738     E(CDIH)=32.833     E(NOE )=16.936     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3039.643        E(kin)=783.852       temperature=977.577    |
 | Etotal =2255.791   grad(E)=112.347    E(BOND)=277.196    E(ANGL)=418.361    |
 | E(IMPR)=118.273    E(VDW )=12.976     E(CDIH)=1403.658   E(NOE )=25.327     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1462.232        E(kin)=695.287       temperature=867.123    |
 | Etotal =766.945    grad(E)=68.196     E(BOND)=165.793    E(ANGL)=373.890    |
 | E(IMPR)=90.541     E(VDW )=15.114     E(CDIH)=35.548     E(NOE )=86.058     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.912761     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1467.509        E(kin)=695.287       temperature=867.123    |
 | Etotal =772.222    grad(E)=68.197     E(BOND)=165.793    E(ANGL)=373.890    |
 | E(IMPR)=90.541     E(VDW )=20.391     E(CDIH)=35.548     E(NOE )=86.058     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1518.444        E(kin)=695.752       temperature=867.704    |
 | Etotal =822.692    grad(E)=74.162     E(BOND)=205.052    E(ANGL)=355.301    |
 | E(IMPR)=86.013     E(VDW )=37.551     E(CDIH)=46.788     E(NOE )=91.986     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.964115     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1532.272        E(kin)=695.752       temperature=867.704    |
 | Etotal =836.520    grad(E)=74.163     E(BOND)=205.052    E(ANGL)=355.301    |
 | E(IMPR)=86.013     E(VDW )=51.380     E(CDIH)=46.788     E(NOE )=91.986     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1386.134        E(kin)=678.042       temperature=845.616    |
 | Etotal =708.092    grad(E)=73.187     E(BOND)=188.759    E(ANGL)=322.197    |
 | E(IMPR)=87.078     E(VDW )=18.043     E(CDIH)=39.970     E(NOE )=52.044     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994843     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1392.124        E(kin)=678.042       temperature=845.616    |
 | Etotal =714.082    grad(E)=73.190     E(BOND)=188.759    E(ANGL)=322.197    |
 | E(IMPR)=87.078     E(VDW )=24.033     E(CDIH)=39.970     E(NOE )=52.044     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1383.651        E(kin)=655.940       temperature=818.052    |
 | Etotal =727.711    grad(E)=72.069     E(BOND)=212.748    E(ANGL)=272.906    |
 | E(IMPR)=72.935     E(VDW )=42.180     E(CDIH)=29.175     E(NOE )=97.768     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02257     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1398.995        E(kin)=655.940       temperature=818.052    |
 | Etotal =743.055    grad(E)=72.070     E(BOND)=212.748    E(ANGL)=272.906    |
 | E(IMPR)=72.935     E(VDW )=57.524     E(CDIH)=29.175     E(NOE )=97.768     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1299.621        E(kin)=580.491       temperature=723.956    |
 | Etotal =719.130    grad(E)=75.233     E(BOND)=183.565    E(ANGL)=322.229    |
 | E(IMPR)=85.615     E(VDW )=25.007     E(CDIH)=45.107     E(NOE )=57.608     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.965275     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1307.520        E(kin)=580.491       temperature=723.956    |
 | Etotal =727.029    grad(E)=75.237     E(BOND)=183.565    E(ANGL)=322.229    |
 | E(IMPR)=85.615     E(VDW )=32.906     E(CDIH)=45.107     E(NOE )=57.608     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1240.718        E(kin)=556.644       temperature=694.216    |
 | Etotal =684.074    grad(E)=71.126     E(BOND)=194.480    E(ANGL)=271.103    |
 | E(IMPR)=68.596     E(VDW )=41.442     E(CDIH)=18.687     E(NOE )=89.766     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991737     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1254.521        E(kin)=556.644       temperature=694.216    |
 | Etotal =697.877    grad(E)=71.123     E(BOND)=194.480    E(ANGL)=271.103    |
 | E(IMPR)=68.596     E(VDW )=55.245     E(CDIH)=18.687     E(NOE )=89.766     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1162.469        E(kin)=546.601       temperature=681.691    |
 | Etotal =615.868    grad(E)=68.381     E(BOND)=162.699    E(ANGL)=279.682    |
 | E(IMPR)=57.124     E(VDW )=23.780     E(CDIH)=27.770     E(NOE )=64.813     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04876     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1169.189        E(kin)=546.601       temperature=681.691    |
 | Etotal =622.587    grad(E)=68.380     E(BOND)=162.699    E(ANGL)=279.682    |
 | E(IMPR)=57.124     E(VDW )=30.500     E(CDIH)=27.770     E(NOE )=64.813     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1065.425        E(kin)=472.471       temperature=589.239    |
 | Etotal =592.954    grad(E)=66.789     E(BOND)=183.560    E(ANGL)=243.169    |
 | E(IMPR)=54.764     E(VDW )=26.144     E(CDIH)=23.690     E(NOE )=61.627     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982066     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1072.349        E(kin)=472.471       temperature=589.239    |
 | Etotal =599.878    grad(E)=66.792     E(BOND)=183.560    E(ANGL)=243.169    |
 | E(IMPR)=54.764     E(VDW )=33.068     E(CDIH)=23.690     E(NOE )=61.627     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1005.414        E(kin)=441.139       temperature=550.165    |
 | Etotal =564.275    grad(E)=67.287     E(BOND)=159.381    E(ANGL)=238.634    |
 | E(IMPR)=52.125     E(VDW )=42.448     E(CDIH)=24.493     E(NOE )=47.194     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00030     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1017.485        E(kin)=441.139       temperature=550.165    |
 | Etotal =576.345    grad(E)=67.309     E(BOND)=159.381    E(ANGL)=238.634    |
 | E(IMPR)=52.125     E(VDW )=54.518     E(CDIH)=24.493     E(NOE )=47.194     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=918.723         E(kin)=416.172       temperature=519.027    |
 | Etotal =502.551    grad(E)=64.186     E(BOND)=129.177    E(ANGL)=228.020    |
 | E(IMPR)=43.436     E(VDW )=24.484     E(CDIH)=8.466      E(NOE )=68.969     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03805     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=924.042         E(kin)=416.172       temperature=519.027    |
 | Etotal =507.870    grad(E)=64.212     E(BOND)=129.177    E(ANGL)=228.020    |
 | E(IMPR)=43.436     E(VDW )=29.803     E(CDIH)=8.466      E(NOE )=68.969     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=853.816         E(kin)=361.395       temperature=450.712    |
 | Etotal =492.421    grad(E)=63.420     E(BOND)=146.037    E(ANGL)=183.484    |
 | E(IMPR)=45.149     E(VDW )=33.368     E(CDIH)=22.455     E(NOE )=61.928     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00158     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=861.682         E(kin)=361.395       temperature=450.712    |
 | Etotal =500.286    grad(E)=63.445     E(BOND)=146.037    E(ANGL)=183.484    |
 | E(IMPR)=45.149     E(VDW )=41.233     E(CDIH)=22.455     E(NOE )=61.928     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=757.362         E(kin)=319.017       temperature=397.860    |
 | Etotal =438.345    grad(E)=59.162     E(BOND)=119.812    E(ANGL)=168.768    |
 | E(IMPR)=46.163     E(VDW )=29.425     E(CDIH)=18.534     E(NOE )=55.643     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994651     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=762.712         E(kin)=319.017       temperature=397.860    |
 | Etotal =443.695    grad(E)=59.164     E(BOND)=119.812    E(ANGL)=168.768    |
 | E(IMPR)=46.163     E(VDW )=34.775     E(CDIH)=18.534     E(NOE )=55.643     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=693.448         E(kin)=276.391       temperature=344.699    |
 | Etotal =417.057    grad(E)=59.750     E(BOND)=106.088    E(ANGL)=168.124    |
 | E(IMPR)=43.054     E(VDW )=22.954     E(CDIH)=13.829     E(NOE )=63.009     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.984855     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=696.491         E(kin)=276.391       temperature=344.699    |
 | Etotal =420.101    grad(E)=59.776     E(BOND)=106.088    E(ANGL)=168.124    |
 | E(IMPR)=43.054     E(VDW )=25.997     E(CDIH)=13.829     E(NOE )=63.009     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=602.374         E(kin)=241.008       temperature=300.572    |
 | Etotal =361.366    grad(E)=51.602     E(BOND)=75.124     E(ANGL)=150.515    |
 | E(IMPR)=36.671     E(VDW )=14.817     E(CDIH)=8.958      E(NOE )=75.280     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00191     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=602.987         E(kin)=241.008       temperature=300.572    |
 | Etotal =361.978    grad(E)=51.600     E(BOND)=75.124     E(ANGL)=150.515    |
 | E(IMPR)=36.671     E(VDW )=15.429     E(CDIH)=8.958      E(NOE )=75.280     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=528.470         E(kin)=195.031       temperature=243.232    |
 | Etotal =333.439    grad(E)=50.935     E(BOND)=74.994     E(ANGL)=130.028    |
 | E(IMPR)=33.717     E(VDW )=14.666     E(CDIH)=16.835     E(NOE )=63.199     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972928     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=528.311         E(kin)=195.031       temperature=243.232    |
 | Etotal =333.280    grad(E)=50.961     E(BOND)=74.994     E(ANGL)=130.028    |
 | E(IMPR)=33.717     E(VDW )=14.507     E(CDIH)=16.835     E(NOE )=63.199     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=441.585         E(kin)=158.546       temperature=197.730    |
 | Etotal =283.040    grad(E)=44.514     E(BOND)=59.398     E(ANGL)=96.917     |
 | E(IMPR)=30.509     E(VDW )=16.913     E(CDIH)=10.825     E(NOE )=68.478     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988648     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=441.760         E(kin)=158.546       temperature=197.730    |
 | Etotal =283.214    grad(E)=44.580     E(BOND)=59.398     E(ANGL)=96.917     |
 | E(IMPR)=30.509     E(VDW )=17.087     E(CDIH)=10.825     E(NOE )=68.478     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=348.095         E(kin)=121.804       temperature=151.907    |
 | Etotal =226.292    grad(E)=38.427     E(BOND)=40.225     E(ANGL)=77.700     |
 | E(IMPR)=18.360     E(VDW )=10.201     E(CDIH)=13.749     E(NOE )=66.057     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01271     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=346.587         E(kin)=121.804       temperature=151.907    |
 | Etotal =224.783    grad(E)=38.425     E(BOND)=40.225     E(ANGL)=77.700     |
 | E(IMPR)=18.360     E(VDW )=8.692      E(CDIH)=13.749     E(NOE )=66.057     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=265.634         E(kin)=82.659        temperature=103.088    |
 | Etotal =182.975    grad(E)=32.025     E(BOND)=29.987     E(ANGL)=55.878     |
 | E(IMPR)=15.990     E(VDW )=5.113      E(CDIH)=14.453     E(NOE )=61.554     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03088     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =137.279    grad(E)=3.331      E(BOND)=6.371      E(ANGL)=23.991     |
 | E(IMPR)=4.149      E(VDW )=29.057     E(CDIH)=12.621     E(NOE )=61.090     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =131.794    grad(E)=2.164      E(BOND)=5.706      E(ANGL)=23.817     |
 | E(IMPR)=2.989      E(VDW )=24.446     E(CDIH)=12.496     E(NOE )=62.340     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =129.236    grad(E)=1.537      E(BOND)=5.254      E(ANGL)=23.064     |
 | E(IMPR)=3.036      E(VDW )=23.119     E(CDIH)=12.577     E(NOE )=62.186     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.464    grad(E)=1.318      E(BOND)=4.828      E(ANGL)=22.570     |
 | E(IMPR)=2.846      E(VDW )=21.638     E(CDIH)=11.994     E(NOE )=63.587     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =126.216    grad(E)=1.321      E(BOND)=4.461      E(ANGL)=21.537     |
 | E(IMPR)=2.764      E(VDW )=21.228     E(CDIH)=11.356     E(NOE )=64.870     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =125.024    grad(E)=0.794      E(BOND)=4.533      E(ANGL)=21.674     |
 | E(IMPR)=2.998      E(VDW )=20.177     E(CDIH)=11.441     E(NOE )=64.202     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =124.168    grad(E)=0.921      E(BOND)=4.152      E(ANGL)=21.683     |
 | E(IMPR)=2.937      E(VDW )=19.237     E(CDIH)=11.643     E(NOE )=64.517     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.479    grad(E)=0.885      E(BOND)=4.334      E(ANGL)=21.905     |
 | E(IMPR)=2.943      E(VDW )=18.384     E(CDIH)=11.484     E(NOE )=64.428     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.859    grad(E)=0.880      E(BOND)=4.312      E(ANGL)=21.446     |
 | E(IMPR)=3.027      E(VDW )=17.901     E(CDIH)=11.280     E(NOE )=64.892     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.120    grad(E)=0.847      E(BOND)=4.193      E(ANGL)=20.898     |
 | E(IMPR)=2.917      E(VDW )=17.569     E(CDIH)=11.136     E(NOE )=65.408     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.277    grad(E)=0.780      E(BOND)=4.133      E(ANGL)=20.955     |
 | E(IMPR)=3.001      E(VDW )=16.713     E(CDIH)=11.267     E(NOE )=65.208     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.764    grad(E)=0.655      E(BOND)=4.174      E(ANGL)=20.829     |
 | E(IMPR)=2.977      E(VDW )=16.225     E(CDIH)=11.365     E(NOE )=65.194     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.351    grad(E)=0.712      E(BOND)=4.118      E(ANGL)=20.957     |
 | E(IMPR)=3.026      E(VDW )=15.964     E(CDIH)=11.195     E(NOE )=65.090     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.031    grad(E)=0.421      E(BOND)=4.033      E(ANGL)=20.740     |
 | E(IMPR)=2.985      E(VDW )=15.849     E(CDIH)=11.028     E(NOE )=65.396     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.846    grad(E)=0.428      E(BOND)=4.013      E(ANGL)=20.953     |
 | E(IMPR)=2.923      E(VDW )=15.681     E(CDIH)=11.068     E(NOE )=65.209     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.621    grad(E)=0.681      E(BOND)=3.983      E(ANGL)=20.650     |
 | E(IMPR)=2.970      E(VDW )=15.611     E(CDIH)=11.143     E(NOE )=65.264     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0001 -----------------------
 | Etotal =119.391    grad(E)=0.422      E(BOND)=4.138      E(ANGL)=20.797     |
 | E(IMPR)=2.961      E(VDW )=15.285     E(CDIH)=11.112     E(NOE )=65.098     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.255    grad(E)=0.278      E(BOND)=4.161      E(ANGL)=20.995     |
 | E(IMPR)=2.987      E(VDW )=15.149     E(CDIH)=11.133     E(NOE )=64.830     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.164    grad(E)=0.347      E(BOND)=4.161      E(ANGL)=21.080     |
 | E(IMPR)=3.027      E(VDW )=15.139     E(CDIH)=11.201     E(NOE )=64.557     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.051    grad(E)=0.334      E(BOND)=4.127      E(ANGL)=21.104     |
 | E(IMPR)=2.985      E(VDW )=15.057     E(CDIH)=11.212     E(NOE )=64.566     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.962    grad(E)=0.345      E(BOND)=4.105      E(ANGL)=20.877     |
 | E(IMPR)=2.957      E(VDW )=15.154     E(CDIH)=11.191     E(NOE )=64.677     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.856    grad(E)=0.274      E(BOND)=4.039      E(ANGL)=20.690     |
 | E(IMPR)=2.953      E(VDW )=14.969     E(CDIH)=11.260     E(NOE )=64.945     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.764    grad(E)=0.350      E(BOND)=3.990      E(ANGL)=20.781     |
 | E(IMPR)=2.959      E(VDW )=14.885     E(CDIH)=11.439     E(NOE )=64.711     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.642    grad(E)=0.452      E(BOND)=4.104      E(ANGL)=20.922     |
 | E(IMPR)=2.938      E(VDW )=14.816     E(CDIH)=11.644     E(NOE )=64.219     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.548    grad(E)=0.253      E(BOND)=4.076      E(ANGL)=20.799     |
 | E(IMPR)=3.009      E(VDW )=14.842     E(CDIH)=11.648     E(NOE )=64.173     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.487    grad(E)=0.338      E(BOND)=4.109      E(ANGL)=20.842     |
 | E(IMPR)=3.008      E(VDW )=14.822     E(CDIH)=11.687     E(NOE )=64.018     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.416    grad(E)=0.262      E(BOND)=4.107      E(ANGL)=21.007     |
 | E(IMPR)=3.015      E(VDW )=14.826     E(CDIH)=11.791     E(NOE )=63.670     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.359    grad(E)=0.351      E(BOND)=4.111      E(ANGL)=20.890     |
 | E(IMPR)=2.964      E(VDW )=14.779     E(CDIH)=11.845     E(NOE )=63.769     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.296    grad(E)=0.324      E(BOND)=4.121      E(ANGL)=20.621     |
 | E(IMPR)=2.948      E(VDW )=14.871     E(CDIH)=11.919     E(NOE )=63.816     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.184    grad(E)=0.354      E(BOND)=4.096      E(ANGL)=20.601     |
 | E(IMPR)=2.986      E(VDW )=14.840     E(CDIH)=12.083     E(NOE )=63.578     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.038    grad(E)=0.431      E(BOND)=4.173      E(ANGL)=20.620     |
 | E(IMPR)=2.977      E(VDW )=14.776     E(CDIH)=12.225     E(NOE )=63.267     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.917    grad(E)=0.296      E(BOND)=4.072      E(ANGL)=20.653     |
 | E(IMPR)=2.971      E(VDW )=14.835     E(CDIH)=12.540     E(NOE )=62.846     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.864    grad(E)=0.320      E(BOND)=4.072      E(ANGL)=20.787     |
 | E(IMPR)=3.007      E(VDW )=14.830     E(CDIH)=12.689     E(NOE )=62.480     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.735    grad(E)=0.358      E(BOND)=4.201      E(ANGL)=20.783     |
 | E(IMPR)=3.017      E(VDW )=14.909     E(CDIH)=12.703     E(NOE )=62.123     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.597    grad(E)=0.349      E(BOND)=4.251      E(ANGL)=20.712     |
 | E(IMPR)=3.101      E(VDW )=14.729     E(CDIH)=12.891     E(NOE )=61.913     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.475    grad(E)=0.375      E(BOND)=4.236      E(ANGL)=21.090     |
 | E(IMPR)=3.096      E(VDW )=14.329     E(CDIH)=13.179     E(NOE )=61.544     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.408    grad(E)=0.253      E(BOND)=4.292      E(ANGL)=21.131     |
 | E(IMPR)=3.094      E(VDW )=14.426     E(CDIH)=13.180     E(NOE )=61.286     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.312    grad(E)=0.510      E(BOND)=4.224      E(ANGL)=21.089     |
 | E(IMPR)=3.020      E(VDW )=14.516     E(CDIH)=13.180     E(NOE )=61.284     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.228    grad(E)=0.275      E(BOND)=4.207      E(ANGL)=20.927     |
 | E(IMPR)=3.038      E(VDW )=14.522     E(CDIH)=13.201     E(NOE )=61.333     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.146    grad(E)=0.276      E(BOND)=4.217      E(ANGL)=20.932     |
 | E(IMPR)=3.059      E(VDW )=14.565     E(CDIH)=13.151     E(NOE )=61.223     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.031 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.031  E(NOE)=  39.049

 NOEPRI: RMS diff. =   0.084,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.084,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.842947E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -52.872  Energy=    0.016 C=    1.000 Equil=  -70.065 Delta=   -7.193
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
      7    SER  N   
 Dihedral=  162.455  Energy=    0.008 C=    1.000 Equil=  147.356 Delta=   -5.099
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.833  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.929
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   2.999
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.99899     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.393767E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.526
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.526380     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.375
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.374780     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_55.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_55.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    56.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  949492856.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.02960     -0.06342      0.08168
         ang. mom. [amu A/ps]  : -16364.58856  62161.12926  46377.91191
         kin. ener. [Kcal/mol] :      0.37189
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1576.138        E(kin)=796.609       temperature=993.487    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2002.046        E(kin)=803.151       temperature=1001.646   |
 | Etotal =1198.895   grad(E)=63.323     E(BOND)=255.617    E(ANGL)=380.439    |
 | E(IMPR)=77.596     E(VDW )=11.163     E(CDIH)=140.717    E(NOE )=333.363    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1929.298        E(kin)=859.364       temperature=1071.751   |
 | Etotal =1069.934   grad(E)=59.363     E(BOND)=212.294    E(ANGL)=382.161    |
 | E(IMPR)=90.644     E(VDW )=13.867     E(CDIH)=113.195    E(NOE )=257.773    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1863.700        E(kin)=825.567       temperature=1029.601   |
 | Etotal =1038.133   grad(E)=58.811     E(BOND)=213.029    E(ANGL)=455.160    |
 | E(IMPR)=91.265     E(VDW )=15.299     E(CDIH)=117.827    E(NOE )=145.552    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1763.122        E(kin)=814.051       temperature=1015.239   |
 | Etotal =949.071    grad(E)=55.217     E(BOND)=180.037    E(ANGL)=385.155    |
 | E(IMPR)=71.263     E(VDW )=18.230     E(CDIH)=124.711    E(NOE )=169.676    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1805.995        E(kin)=767.058       temperature=956.632    |
 | Etotal =1038.937   grad(E)=59.953     E(BOND)=245.955    E(ANGL)=374.044    |
 | E(IMPR)=91.028     E(VDW )=19.674     E(CDIH)=130.689    E(NOE )=177.548    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1759.801        E(kin)=818.072       temperature=1020.254   |
 | Etotal =941.729    grad(E)=58.013     E(BOND)=219.505    E(ANGL)=368.118    |
 | E(IMPR)=72.961     E(VDW )=20.277     E(CDIH)=111.017    E(NOE )=149.851    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1761.510        E(kin)=820.869       temperature=1023.742   |
 | Etotal =940.641    grad(E)=53.528     E(BOND)=190.968    E(ANGL)=431.749    |
 | E(IMPR)=65.762     E(VDW )=21.828     E(CDIH)=108.606    E(NOE )=121.729    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1711.566        E(kin)=791.041       temperature=986.543    |
 | Etotal =920.525    grad(E)=56.715     E(BOND)=191.784    E(ANGL)=416.705    |
 | E(IMPR)=69.068     E(VDW )=18.104     E(CDIH)=87.740     E(NOE )=137.124    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1730.850        E(kin)=800.281       temperature=998.067    |
 | Etotal =930.569    grad(E)=54.267     E(BOND)=207.074    E(ANGL)=342.033    |
 | E(IMPR)=96.014     E(VDW )=19.573     E(CDIH)=84.421     E(NOE )=181.454    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1810.397        E(kin)=803.275       temperature=1001.800   |
 | Etotal =1007.122   grad(E)=58.914     E(BOND)=224.470    E(ANGL)=436.980    |
 | E(IMPR)=72.688     E(VDW )=20.514     E(CDIH)=81.133     E(NOE )=171.336    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1763.712        E(kin)=768.161       temperature=958.008    |
 | Etotal =995.551    grad(E)=57.943     E(BOND)=226.192    E(ANGL)=411.194    |
 | E(IMPR)=83.239     E(VDW )=19.872     E(CDIH)=72.456     E(NOE )=182.597    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1799.325        E(kin)=806.039       temperature=1005.247   |
 | Etotal =993.286    grad(E)=57.643     E(BOND)=239.024    E(ANGL)=403.928    |
 | E(IMPR)=105.588    E(VDW )=20.254     E(CDIH)=81.503     E(NOE )=142.989    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1779.128        E(kin)=840.119       temperature=1047.750   |
 | Etotal =939.009    grad(E)=58.487     E(BOND)=202.312    E(ANGL)=390.162    |
 | E(IMPR)=115.084    E(VDW )=15.782     E(CDIH)=71.570     E(NOE )=144.099    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1730.256        E(kin)=835.817       temperature=1042.385   |
 | Etotal =894.439    grad(E)=55.501     E(BOND)=202.419    E(ANGL)=350.065    |
 | E(IMPR)=111.953    E(VDW )=13.686     E(CDIH)=74.050     E(NOE )=142.266    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1707.989        E(kin)=753.752       temperature=940.038    |
 | Etotal =954.237    grad(E)=60.811     E(BOND)=248.175    E(ANGL)=391.926    |
 | E(IMPR)=96.584     E(VDW )=12.002     E(CDIH)=76.163     E(NOE )=129.387    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1697.673        E(kin)=793.786       temperature=989.966    |
 | Etotal =903.887    grad(E)=55.195     E(BOND)=184.959    E(ANGL)=414.316    |
 | E(IMPR)=99.024     E(VDW )=13.156     E(CDIH)=80.353     E(NOE )=112.079    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1691.696        E(kin)=836.384       temperature=1043.091   |
 | Etotal =855.312    grad(E)=56.965     E(BOND)=182.039    E(ANGL)=355.539    |
 | E(IMPR)=87.747     E(VDW )=12.298     E(CDIH)=94.904     E(NOE )=122.785    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1686.917        E(kin)=785.959       temperature=980.205    |
 | Etotal =900.958    grad(E)=57.203     E(BOND)=212.210    E(ANGL)=366.669    |
 | E(IMPR)=103.551    E(VDW )=13.896     E(CDIH)=92.511     E(NOE )=112.122    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1684.221        E(kin)=782.885       temperature=976.371    |
 | Etotal =901.336    grad(E)=58.619     E(BOND)=230.562    E(ANGL)=365.585    |
 | E(IMPR)=75.601     E(VDW )=12.579     E(CDIH)=84.151     E(NOE )=132.859    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1692.930        E(kin)=795.438       temperature=992.026    |
 | Etotal =897.492    grad(E)=60.847     E(BOND)=219.851    E(ANGL)=371.487    |
 | E(IMPR)=76.602     E(VDW )=13.678     E(CDIH)=90.170     E(NOE )=125.704    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1694.597        E(kin)=804.287       temperature=1003.063   |
 | Etotal =890.310    grad(E)=57.054     E(BOND)=207.518    E(ANGL)=352.029    |
 | E(IMPR)=105.364    E(VDW )=14.892     E(CDIH)=83.800     E(NOE )=126.707    |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1673.081        E(kin)=839.203       temperature=1046.608   |
 | Etotal =833.878    grad(E)=55.656     E(BOND)=200.569    E(ANGL)=340.855    |
 | E(IMPR)=102.724    E(VDW )=17.725     E(CDIH)=100.967    E(NOE )=71.039     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1654.815        E(kin)=846.961       temperature=1056.282   |
 | Etotal =807.854    grad(E)=56.376     E(BOND)=200.852    E(ANGL)=352.970    |
 | E(IMPR)=88.839     E(VDW )=20.937     E(CDIH)=119.199    E(NOE )=25.057     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1635.231        E(kin)=825.302       temperature=1029.271   |
 | Etotal =809.929    grad(E)=57.791     E(BOND)=190.524    E(ANGL)=363.717    |
 | E(IMPR)=97.219     E(VDW )=22.599     E(CDIH)=108.042    E(NOE )=27.828     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1650.610        E(kin)=799.413       temperature=996.984    |
 | Etotal =851.197    grad(E)=58.164     E(BOND)=224.563    E(ANGL)=377.025    |
 | E(IMPR)=97.502     E(VDW )=21.558     E(CDIH)=103.705    E(NOE )=26.844     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1654.027        E(kin)=768.399       temperature=958.305    |
 | Etotal =885.628    grad(E)=59.647     E(BOND)=228.607    E(ANGL)=391.743    |
 | E(IMPR)=82.243     E(VDW )=23.188     E(CDIH)=132.425    E(NOE )=27.421     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1709.948        E(kin)=794.090       temperature=990.346    |
 | Etotal =915.858    grad(E)=60.897     E(BOND)=246.048    E(ANGL)=410.801    |
 | E(IMPR)=88.310     E(VDW )=22.919     E(CDIH)=128.543    E(NOE )=19.238     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1688.146        E(kin)=789.530       temperature=984.659    |
 | Etotal =898.616    grad(E)=60.356     E(BOND)=252.339    E(ANGL)=382.378    |
 | E(IMPR)=96.560     E(VDW )=26.191     E(CDIH)=126.249    E(NOE )=14.898     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1600.295        E(kin)=812.427       temperature=1013.214   |
 | Etotal =787.867    grad(E)=56.263     E(BOND)=196.199    E(ANGL)=372.405    |
 | E(IMPR)=68.374     E(VDW )=24.569     E(CDIH)=109.420    E(NOE )=16.900     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1598.993        E(kin)=804.640       temperature=1003.502   |
 | Etotal =794.353    grad(E)=58.094     E(BOND)=217.858    E(ANGL)=333.233    |
 | E(IMPR)=86.362     E(VDW )=25.403     E(CDIH)=102.101    E(NOE )=29.396     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1648.024        E(kin)=784.968       temperature=978.968    |
 | Etotal =863.056    grad(E)=60.471     E(BOND)=241.721    E(ANGL)=380.737    |
 | E(IMPR)=75.147     E(VDW )=28.489     E(CDIH)=104.954    E(NOE )=32.008     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1642.574        E(kin)=799.475       temperature=997.061    |
 | Etotal =843.100    grad(E)=60.619     E(BOND)=214.290    E(ANGL)=395.296    |
 | E(IMPR)=87.872     E(VDW )=30.951     E(CDIH)=96.458     E(NOE )=18.233     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1646.574        E(kin)=771.320       temperature=961.948    |
 | Etotal =875.253    grad(E)=62.759     E(BOND)=268.137    E(ANGL)=376.815    |
 | E(IMPR)=72.803     E(VDW )=33.563     E(CDIH)=97.701     E(NOE )=26.233     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1622.162        E(kin)=795.184       temperature=991.709    |
 | Etotal =826.979    grad(E)=62.196     E(BOND)=261.721    E(ANGL)=332.087    |
 | E(IMPR)=77.746     E(VDW )=33.214     E(CDIH)=99.709     E(NOE )=22.503     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1638.880        E(kin)=796.879       temperature=993.823    |
 | Etotal =842.001    grad(E)=56.932     E(BOND)=205.830    E(ANGL)=387.839    |
 | E(IMPR)=103.375    E(VDW )=34.898     E(CDIH)=84.032     E(NOE )=26.027     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1614.978        E(kin)=809.003       temperature=1008.944   |
 | Etotal =805.975    grad(E)=58.123     E(BOND)=208.599    E(ANGL)=363.415    |
 | E(IMPR)=97.535     E(VDW )=36.924     E(CDIH)=77.329     E(NOE )=22.172     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1625.065        E(kin)=783.116       temperature=976.659    |
 | Etotal =841.949    grad(E)=57.868     E(BOND)=240.279    E(ANGL)=364.035    |
 | E(IMPR)=91.558     E(VDW )=37.009     E(CDIH)=82.138     E(NOE )=26.930     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1637.089        E(kin)=828.237       temperature=1032.931   |
 | Etotal =808.853    grad(E)=59.954     E(BOND)=242.188    E(ANGL)=311.831    |
 | E(IMPR)=100.010    E(VDW )=39.712     E(CDIH)=75.378     E(NOE )=39.734     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1666.317        E(kin)=776.318       temperature=968.181    |
 | Etotal =889.999    grad(E)=63.513     E(BOND)=268.129    E(ANGL)=392.640    |
 | E(IMPR)=78.396     E(VDW )=39.220     E(CDIH)=75.700     E(NOE )=35.914     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1652.455        E(kin)=802.451       temperature=1000.773   |
 | Etotal =850.003    grad(E)=58.810     E(BOND)=220.148    E(ANGL)=362.182    |
 | E(IMPR)=101.781    E(VDW )=39.284     E(CDIH)=65.923     E(NOE )=60.686     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1664.964        E(kin)=813.729       temperature=1014.838   |
 | Etotal =851.234    grad(E)=61.803     E(BOND)=234.259    E(ANGL)=349.697    |
 | E(IMPR)=91.619     E(VDW )=39.473     E(CDIH)=72.291     E(NOE )=63.896     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1686.139        E(kin)=800.206       temperature=997.973    |
 | Etotal =885.933    grad(E)=58.170     E(BOND)=235.705    E(ANGL)=421.285    |
 | E(IMPR)=71.537     E(VDW )=41.248     E(CDIH)=83.252     E(NOE )=32.906     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1659.806        E(kin)=758.070       temperature=945.423    |
 | Etotal =901.736    grad(E)=61.885     E(BOND)=257.105    E(ANGL)=393.714    |
 | E(IMPR)=111.234    E(VDW )=39.809     E(CDIH)=60.467     E(NOE )=39.406     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1655.750        E(kin)=806.811       temperature=1006.210   |
 | Etotal =848.940    grad(E)=61.543     E(BOND)=243.320    E(ANGL)=362.697    |
 | E(IMPR)=112.589    E(VDW )=40.319     E(CDIH)=51.037     E(NOE )=38.978     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1685.557        E(kin)=813.307       temperature=1014.311   |
 | Etotal =872.250    grad(E)=61.111     E(BOND)=235.868    E(ANGL)=436.195    |
 | E(IMPR)=77.470     E(VDW )=44.404     E(CDIH)=47.112     E(NOE )=31.201     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1654.365        E(kin)=806.181       temperature=1005.424   |
 | Etotal =848.184    grad(E)=60.929     E(BOND)=229.739    E(ANGL)=399.880    |
 | E(IMPR)=94.844     E(VDW )=48.878     E(CDIH)=44.413     E(NOE )=30.430     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1605.288        E(kin)=842.617       temperature=1050.866   |
 | Etotal =762.670    grad(E)=58.850     E(BOND)=221.733    E(ANGL)=346.795    |
 | E(IMPR)=74.857     E(VDW )=52.186     E(CDIH)=44.454     E(NOE )=22.646     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1583.029        E(kin)=804.888       temperature=1003.812   |
 | Etotal =778.140    grad(E)=57.717     E(BOND)=203.592    E(ANGL)=352.413    |
 | E(IMPR)=78.550     E(VDW )=59.872     E(CDIH)=55.295     E(NOE )=28.418     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1610.623        E(kin)=805.242       temperature=1004.254   |
 | Etotal =805.380    grad(E)=58.717     E(BOND)=214.900    E(ANGL)=355.292    |
 | E(IMPR)=96.710     E(VDW )=61.973     E(CDIH)=49.473     E(NOE )=27.032     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1612.659        E(kin)=789.616       temperature=984.766    |
 | Etotal =823.043    grad(E)=61.069     E(BOND)=243.515    E(ANGL)=380.083    |
 | E(IMPR)=67.459     E(VDW )=63.797     E(CDIH)=41.310     E(NOE )=26.879     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1602.932        E(kin)=806.975       temperature=1006.415   |
 | Etotal =795.957    grad(E)=59.024     E(BOND)=218.579    E(ANGL)=351.132    |
 | E(IMPR)=85.507     E(VDW )=66.525     E(CDIH)=49.888     E(NOE )=24.326     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1583.852        E(kin)=766.710       temperature=956.198    |
 | Etotal =817.142    grad(E)=61.619     E(BOND)=243.266    E(ANGL)=347.382    |
 | E(IMPR)=94.617     E(VDW )=63.374     E(CDIH)=49.857     E(NOE )=18.646     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1586.214        E(kin)=809.754       temperature=1009.880   |
 | Etotal =776.460    grad(E)=57.769     E(BOND)=223.463    E(ANGL)=343.586    |
 | E(IMPR)=70.263     E(VDW )=58.075     E(CDIH)=61.562     E(NOE )=19.511     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1619.271        E(kin)=817.383       temperature=1019.395   |
 | Etotal =801.888    grad(E)=58.751     E(BOND)=235.755    E(ANGL)=343.714    |
 | E(IMPR)=75.924     E(VDW )=51.844     E(CDIH)=65.597     E(NOE )=29.052     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1592.641        E(kin)=797.102       temperature=994.102    |
 | Etotal =795.539    grad(E)=59.576     E(BOND)=240.186    E(ANGL)=349.875    |
 | E(IMPR)=69.148     E(VDW )=50.667     E(CDIH)=70.906     E(NOE )=14.757     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1605.274        E(kin)=835.070       temperature=1041.454   |
 | Etotal =770.204    grad(E)=59.501     E(BOND)=225.494    E(ANGL)=347.705    |
 | E(IMPR)=63.052     E(VDW )=50.120     E(CDIH)=76.463     E(NOE )=7.370      |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1604.384        E(kin)=840.497       temperature=1048.221   |
 | Etotal =763.888    grad(E)=58.081     E(BOND)=210.961    E(ANGL)=352.821    |
 | E(IMPR)=55.470     E(VDW )=50.690     E(CDIH)=71.735     E(NOE )=22.210     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1558.658        E(kin)=817.787       temperature=1019.899   |
 | Etotal =740.871    grad(E)=57.094     E(BOND)=222.284    E(ANGL)=338.984    |
 | E(IMPR)=71.825     E(VDW )=47.095     E(CDIH)=54.141     E(NOE )=6.541      |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1584.315        E(kin)=808.181       temperature=1007.919   |
 | Etotal =776.133    grad(E)=58.212     E(BOND)=202.937    E(ANGL)=361.521    |
 | E(IMPR)=79.454     E(VDW )=45.377     E(CDIH)=61.110     E(NOE )=25.733     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1578.308        E(kin)=832.323       temperature=1038.027   |
 | Etotal =745.985    grad(E)=55.626     E(BOND)=198.929    E(ANGL)=346.893    |
 | E(IMPR)=83.416     E(VDW )=42.718     E(CDIH)=51.176     E(NOE )=22.852     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1596.485        E(kin)=839.378       temperature=1046.825   |
 | Etotal =757.107    grad(E)=57.417     E(BOND)=190.327    E(ANGL)=342.372    |
 | E(IMPR)=103.011    E(VDW )=38.421     E(CDIH)=50.926     E(NOE )=32.050     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1589.905        E(kin)=817.513       temperature=1019.557   |
 | Etotal =772.391    grad(E)=58.348     E(BOND)=217.221    E(ANGL)=346.674    |
 | E(IMPR)=93.556     E(VDW )=37.400     E(CDIH)=53.692     E(NOE )=23.849     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1603.500        E(kin)=785.036       temperature=979.054    |
 | Etotal =818.464    grad(E)=60.156     E(BOND)=215.000    E(ANGL)=393.590    |
 | E(IMPR)=96.156     E(VDW )=36.332     E(CDIH)=58.488     E(NOE )=18.899     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1651.392        E(kin)=785.415       temperature=979.527    |
 | Etotal =865.977    grad(E)=59.890     E(BOND)=249.216    E(ANGL)=373.791    |
 | E(IMPR)=123.393    E(VDW )=37.118     E(CDIH)=56.609     E(NOE )=25.850     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1655.171        E(kin)=766.795       temperature=956.304    |
 | Etotal =888.376    grad(E)=61.022     E(BOND)=225.062    E(ANGL)=439.097    |
 | E(IMPR)=105.363    E(VDW )=32.263     E(CDIH)=51.318     E(NOE )=35.273     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1626.031        E(kin)=817.013       temperature=1018.934   |
 | Etotal =809.018    grad(E)=59.191     E(BOND)=247.008    E(ANGL)=394.380    |
 | E(IMPR)=89.167     E(VDW )=29.430     E(CDIH)=40.064     E(NOE )=8.969      |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1584.333        E(kin)=831.847       temperature=1037.434   |
 | Etotal =752.486    grad(E)=57.279     E(BOND)=225.339    E(ANGL)=358.592    |
 | E(IMPR)=88.432     E(VDW )=24.923     E(CDIH)=39.981     E(NOE )=15.220     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1552.597        E(kin)=801.803       temperature=999.965    |
 | Etotal =750.794    grad(E)=59.411     E(BOND)=206.137    E(ANGL)=387.947    |
 | E(IMPR)=81.249     E(VDW )=21.055     E(CDIH)=39.015     E(NOE )=15.391     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1542.251        E(kin)=804.825       temperature=1003.733   |
 | Etotal =737.426    grad(E)=57.143     E(BOND)=207.407    E(ANGL)=369.835    |
 | E(IMPR)=69.596     E(VDW )=17.570     E(CDIH)=40.697     E(NOE )=32.321     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1572.302        E(kin)=839.731       temperature=1047.266   |
 | Etotal =732.571    grad(E)=59.656     E(BOND)=201.457    E(ANGL)=353.710    |
 | E(IMPR)=74.878     E(VDW )=15.463     E(CDIH)=46.256     E(NOE )=40.807     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1562.288        E(kin)=813.641       temperature=1014.728   |
 | Etotal =748.647    grad(E)=60.360     E(BOND)=213.441    E(ANGL)=377.573    |
 | E(IMPR)=62.058     E(VDW )=15.741     E(CDIH)=51.089     E(NOE )=28.746     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1607.688        E(kin)=785.223       temperature=979.286    |
 | Etotal =822.465    grad(E)=62.222     E(BOND)=222.803    E(ANGL)=414.802    |
 | E(IMPR)=69.716     E(VDW )=15.829     E(CDIH)=57.664     E(NOE )=41.651     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1641.432        E(kin)=810.202       temperature=1010.439   |
 | Etotal =831.230    grad(E)=63.630     E(BOND)=259.792    E(ANGL)=380.371    |
 | E(IMPR)=88.487     E(VDW )=14.530     E(CDIH)=50.631     E(NOE )=37.418     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1597.453        E(kin)=772.436       temperature=963.340    |
 | Etotal =825.017    grad(E)=63.673     E(BOND)=235.628    E(ANGL)=403.369    |
 | E(IMPR)=80.173     E(VDW )=14.643     E(CDIH)=58.529     E(NOE )=32.674     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1628.061        E(kin)=805.708       temperature=1004.835   |
 | Etotal =822.353    grad(E)=61.129     E(BOND)=211.586    E(ANGL)=402.790    |
 | E(IMPR)=72.685     E(VDW )=14.598     E(CDIH)=83.587     E(NOE )=37.106     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1637.862        E(kin)=827.994       temperature=1032.628   |
 | Etotal =809.868    grad(E)=60.137     E(BOND)=199.282    E(ANGL)=407.373    |
 | E(IMPR)=84.032     E(VDW )=15.422     E(CDIH)=77.543     E(NOE )=26.216     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1603.765        E(kin)=835.965       temperature=1042.569   |
 | Etotal =767.800    grad(E)=62.195     E(BOND)=228.468    E(ANGL)=332.745    |
 | E(IMPR)=79.410     E(VDW )=17.220     E(CDIH)=80.145     E(NOE )=29.813     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1593.309        E(kin)=806.071       temperature=1005.288   |
 | Etotal =787.238    grad(E)=62.087     E(BOND)=245.229    E(ANGL)=352.054    |
 | E(IMPR)=78.933     E(VDW )=18.856     E(CDIH)=56.305     E(NOE )=35.860     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1600.369        E(kin)=786.308       temperature=980.640    |
 | Etotal =814.062    grad(E)=62.644     E(BOND)=246.019    E(ANGL)=360.737    |
 | E(IMPR)=104.319    E(VDW )=18.669     E(CDIH)=42.036     E(NOE )=42.282     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1649.291        E(kin)=802.077       temperature=1000.306   |
 | Etotal =847.214    grad(E)=65.437     E(BOND)=260.974    E(ANGL)=394.849    |
 | E(IMPR)=81.192     E(VDW )=18.823     E(CDIH)=52.065     E(NOE )=39.310     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1637.498        E(kin)=803.691       temperature=1002.319   |
 | Etotal =833.807    grad(E)=65.845     E(BOND)=247.173    E(ANGL)=371.136    |
 | E(IMPR)=80.515     E(VDW )=18.678     E(CDIH)=70.529     E(NOE )=45.775     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1669.036        E(kin)=814.883       temperature=1016.277   |
 | Etotal =854.153    grad(E)=62.572     E(BOND)=204.613    E(ANGL)=402.460    |
 | E(IMPR)=106.428    E(VDW )=19.811     E(CDIH)=80.840     E(NOE )=40.002     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1635.415        E(kin)=802.696       temperature=1001.078   |
 | Etotal =832.719    grad(E)=62.788     E(BOND)=248.296    E(ANGL)=386.165    |
 | E(IMPR)=100.116    E(VDW )=22.171     E(CDIH)=56.627     E(NOE )=19.343     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1593.944        E(kin)=783.294       temperature=976.880    |
 | Etotal =810.651    grad(E)=65.897     E(BOND)=261.610    E(ANGL)=368.469    |
 | E(IMPR)=88.627     E(VDW )=26.547     E(CDIH)=42.157     E(NOE )=23.241     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1598.324        E(kin)=809.220       temperature=1009.214   |
 | Etotal =789.104    grad(E)=60.768     E(BOND)=215.672    E(ANGL)=354.873    |
 | E(IMPR)=92.273     E(VDW )=27.433     E(CDIH)=54.194     E(NOE )=44.659     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1602.494        E(kin)=755.588       temperature=942.328    |
 | Etotal =846.905    grad(E)=66.161     E(BOND)=247.249    E(ANGL)=417.745    |
 | E(IMPR)=68.262     E(VDW )=28.795     E(CDIH)=39.302     E(NOE )=45.551     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1646.349        E(kin)=804.986       temperature=1003.934   |
 | Etotal =841.363    grad(E)=65.990     E(BOND)=247.552    E(ANGL)=388.909    |
 | E(IMPR)=75.417     E(VDW )=28.189     E(CDIH)=47.395     E(NOE )=53.901     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1599.234        E(kin)=832.931       temperature=1038.786   |
 | Etotal =766.302    grad(E)=61.902     E(BOND)=232.138    E(ANGL)=372.370    |
 | E(IMPR)=57.417     E(VDW )=26.199     E(CDIH)=49.045     E(NOE )=29.132     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1567.722        E(kin)=797.812       temperature=994.988    |
 | Etotal =769.909    grad(E)=62.485     E(BOND)=231.369    E(ANGL)=372.721    |
 | E(IMPR)=66.083     E(VDW )=25.606     E(CDIH)=32.410     E(NOE )=41.720     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1567.322        E(kin)=820.334       temperature=1023.075   |
 | Etotal =746.988    grad(E)=59.496     E(BOND)=203.088    E(ANGL)=368.961    |
 | E(IMPR)=91.503     E(VDW )=25.847     E(CDIH)=37.155     E(NOE )=20.435     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1579.239        E(kin)=796.897       temperature=993.846    |
 | Etotal =782.342    grad(E)=66.332     E(BOND)=257.905    E(ANGL)=347.141    |
 | E(IMPR)=78.838     E(VDW )=24.454     E(CDIH)=42.724     E(NOE )=31.279     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1526.614        E(kin)=801.668       temperature=999.796    |
 | Etotal =724.946    grad(E)=62.990     E(BOND)=250.924    E(ANGL)=333.508    |
 | E(IMPR)=61.802     E(VDW )=24.514     E(CDIH)=35.528     E(NOE )=18.670     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1560.089        E(kin)=804.024       temperature=1002.735   |
 | Etotal =756.065    grad(E)=60.315     E(BOND)=239.364    E(ANGL)=353.159    |
 | E(IMPR)=87.029     E(VDW )=23.156     E(CDIH)=36.238     E(NOE )=17.119     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1565.953        E(kin)=784.332       temperature=978.175    |
 | Etotal =781.621    grad(E)=65.999     E(BOND)=253.819    E(ANGL)=369.223    |
 | E(IMPR)=77.164     E(VDW )=22.707     E(CDIH)=30.325     E(NOE )=28.384     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1588.508        E(kin)=815.593       temperature=1017.163   |
 | Etotal =772.915    grad(E)=66.019     E(BOND)=243.426    E(ANGL)=362.361    |
 | E(IMPR)=81.931     E(VDW )=21.655     E(CDIH)=34.878     E(NOE )=28.665     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1558.773        E(kin)=774.385       temperature=965.770    |
 | Etotal =784.388    grad(E)=64.215     E(BOND)=237.235    E(ANGL)=375.897    |
 | E(IMPR)=94.910     E(VDW )=20.018     E(CDIH)=27.682     E(NOE )=28.647     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1587.559        E(kin)=773.820       temperature=965.066    |
 | Etotal =813.739    grad(E)=65.986     E(BOND)=243.643    E(ANGL)=413.551    |
 | E(IMPR)=73.436     E(VDW )=16.551     E(CDIH)=30.216     E(NOE )=36.342     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1568.025        E(kin)=817.778       temperature=1019.888   |
 | Etotal =750.247    grad(E)=62.007     E(BOND)=241.144    E(ANGL)=380.415    |
 | E(IMPR)=69.242     E(VDW )=15.820     E(CDIH)=20.219     E(NOE )=23.408     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1605.177        E(kin)=810.328       temperature=1010.597   |
 | Etotal =794.849    grad(E)=62.989     E(BOND)=243.254    E(ANGL)=374.409    |
 | E(IMPR)=93.225     E(VDW )=13.237     E(CDIH)=33.260     E(NOE )=37.465     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1597.604        E(kin)=800.452       temperature=998.280    |
 | Etotal =797.151    grad(E)=61.336     E(BOND)=237.599    E(ANGL)=412.158    |
 | E(IMPR)=81.204     E(VDW )=12.788     E(CDIH)=33.581     E(NOE )=19.822     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1551.598        E(kin)=821.244       temperature=1024.210   |
 | Etotal =730.354    grad(E)=63.352     E(BOND)=236.506    E(ANGL)=360.510    |
 | E(IMPR)=75.018     E(VDW )=14.066     E(CDIH)=21.436     E(NOE )=22.820     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1575.474        E(kin)=798.298       temperature=995.593    |
 | Etotal =777.176    grad(E)=62.378     E(BOND)=244.834    E(ANGL)=381.711    |
 | E(IMPR)=71.554     E(VDW )=15.078     E(CDIH)=37.936     E(NOE )=26.063     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1557.482        E(kin)=797.418       temperature=994.496    |
 | Etotal =760.064    grad(E)=64.608     E(BOND)=267.999    E(ANGL)=346.964    |
 | E(IMPR)=75.789     E(VDW )=16.500     E(CDIH)=28.738     E(NOE )=24.074     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1576.130        E(kin)=779.045       temperature=971.582    |
 | Etotal =797.085    grad(E)=63.370     E(BOND)=282.470    E(ANGL)=374.010    |
 | E(IMPR)=80.309     E(VDW )=17.714     E(CDIH)=20.635     E(NOE )=21.947     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1576.109        E(kin)=765.112       temperature=954.206    |
 | Etotal =810.996    grad(E)=66.598     E(BOND)=276.652    E(ANGL)=394.813    |
 | E(IMPR)=79.649     E(VDW )=18.540     E(CDIH)=19.572     E(NOE )=21.771     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1573.435        E(kin)=810.921       temperature=1011.335   |
 | Etotal =762.514    grad(E)=64.599     E(BOND)=258.379    E(ANGL)=357.606    |
 | E(IMPR)=85.292     E(VDW )=19.771     E(CDIH)=21.078     E(NOE )=20.388     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1553.208        E(kin)=805.738       temperature=1004.872   |
 | Etotal =747.470    grad(E)=61.800     E(BOND)=250.249    E(ANGL)=367.741    |
 | E(IMPR)=73.310     E(VDW )=19.916     E(CDIH)=16.515     E(NOE )=19.739     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1550.475        E(kin)=791.326       temperature=986.898    |
 | Etotal =759.149    grad(E)=63.875     E(BOND)=244.460    E(ANGL)=374.232    |
 | E(IMPR)=78.434     E(VDW )=21.095     E(CDIH)=19.557     E(NOE )=21.371     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1573.593        E(kin)=814.745       temperature=1016.104   |
 | Etotal =758.848    grad(E)=60.417     E(BOND)=236.640    E(ANGL)=388.985    |
 | E(IMPR)=70.943     E(VDW )=22.068     E(CDIH)=18.248     E(NOE )=21.965     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1568.406        E(kin)=836.238       temperature=1042.910   |
 | Etotal =732.168    grad(E)=60.928     E(BOND)=224.037    E(ANGL)=348.647    |
 | E(IMPR)=80.292     E(VDW )=21.984     E(CDIH)=19.310     E(NOE )=37.899     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1562.191        E(kin)=797.274       temperature=994.316    |
 | Etotal =764.917    grad(E)=63.369     E(BOND)=251.980    E(ANGL)=385.428    |
 | E(IMPR)=73.809     E(VDW )=22.493     E(CDIH)=16.523     E(NOE )=14.684     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1530.045        E(kin)=807.272       temperature=1006.785   |
 | Etotal =722.773    grad(E)=61.030     E(BOND)=222.385    E(ANGL)=365.953    |
 | E(IMPR)=80.291     E(VDW )=22.126     E(CDIH)=24.424     E(NOE )=7.594      |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1552.672        E(kin)=816.473       temperature=1018.260   |
 | Etotal =736.199    grad(E)=60.317     E(BOND)=239.048    E(ANGL)=358.377    |
 | E(IMPR)=73.078     E(VDW )=20.258     E(CDIH)=27.817     E(NOE )=17.620     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1560.618        E(kin)=794.529       temperature=990.893    |
 | Etotal =766.088    grad(E)=59.852     E(BOND)=232.914    E(ANGL)=404.073    |
 | E(IMPR)=66.450     E(VDW )=21.561     E(CDIH)=27.035     E(NOE )=14.056     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1531.430        E(kin)=792.965       temperature=988.942    |
 | Etotal =738.465    grad(E)=62.918     E(BOND)=230.520    E(ANGL)=361.157    |
 | E(IMPR)=78.445     E(VDW )=22.878     E(CDIH)=13.383     E(NOE )=32.083     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1574.185        E(kin)=788.895       temperature=983.866    |
 | Etotal =785.290    grad(E)=63.325     E(BOND)=271.126    E(ANGL)=377.269    |
 | E(IMPR)=77.011     E(VDW )=25.103     E(CDIH)=21.375     E(NOE )=13.406     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1566.849        E(kin)=776.888       temperature=968.891    |
 | Etotal =789.961    grad(E)=63.509     E(BOND)=272.826    E(ANGL)=375.156    |
 | E(IMPR)=75.468     E(VDW )=25.775     E(CDIH)=18.169     E(NOE )=22.568     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1565.650        E(kin)=777.444       temperature=969.585    |
 | Etotal =788.207    grad(E)=63.094     E(BOND)=230.158    E(ANGL)=403.921    |
 | E(IMPR)=78.563     E(VDW )=24.436     E(CDIH)=22.366     E(NOE )=28.762     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1587.460        E(kin)=795.728       temperature=992.388    |
 | Etotal =791.732    grad(E)=63.531     E(BOND)=245.410    E(ANGL)=413.267    |
 | E(IMPR)=64.612     E(VDW )=23.187     E(CDIH)=23.795     E(NOE )=21.461     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1539.784        E(kin)=841.879       temperature=1049.944   |
 | Etotal =697.905    grad(E)=59.389     E(BOND)=226.942    E(ANGL)=333.190    |
 | E(IMPR)=73.871     E(VDW )=21.111     E(CDIH)=21.455     E(NOE )=21.336     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1549.338        E(kin)=793.944       temperature=990.163    |
 | Etotal =755.394    grad(E)=61.936     E(BOND)=258.638    E(ANGL)=348.711    |
 | E(IMPR)=81.538     E(VDW )=19.974     E(CDIH)=19.255     E(NOE )=27.279     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1556.623        E(kin)=810.325       temperature=1010.592   |
 | Etotal =746.298    grad(E)=60.990     E(BOND)=260.185    E(ANGL)=312.419    |
 | E(IMPR)=93.643     E(VDW )=20.674     E(CDIH)=21.187     E(NOE )=38.189     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1574.818        E(kin)=798.360       temperature=995.670    |
 | Etotal =776.458    grad(E)=63.162     E(BOND)=247.078    E(ANGL)=367.521    |
 | E(IMPR)=102.722    E(VDW )=19.504     E(CDIH)=20.501     E(NOE )=19.133     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1550.631        E(kin)=808.739       temperature=1008.614   |
 | Etotal =741.893    grad(E)=59.182     E(BOND)=214.601    E(ANGL)=368.533    |
 | E(IMPR)=85.109     E(VDW )=17.052     E(CDIH)=28.540     E(NOE )=28.057     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1568.461        E(kin)=830.972       temperature=1036.343   |
 | Etotal =737.489    grad(E)=61.912     E(BOND)=230.177    E(ANGL)=367.748    |
 | E(IMPR)=71.420     E(VDW )=17.325     E(CDIH)=27.390     E(NOE )=23.429     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1578.262        E(kin)=832.700       temperature=1038.497   |
 | Etotal =745.562    grad(E)=60.578     E(BOND)=244.844    E(ANGL)=358.263    |
 | E(IMPR)=93.378     E(VDW )=16.855     E(CDIH)=18.408     E(NOE )=13.813     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1533.663        E(kin)=823.450       temperature=1026.961   |
 | Etotal =710.213    grad(E)=61.630     E(BOND)=233.207    E(ANGL)=367.049    |
 | E(IMPR)=61.731     E(VDW )=17.193     E(CDIH)=14.019     E(NOE )=17.013     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1560.083        E(kin)=835.847       temperature=1042.422   |
 | Etotal =724.236    grad(E)=58.664     E(BOND)=218.531    E(ANGL)=355.500    |
 | E(IMPR)=89.455     E(VDW )=17.392     E(CDIH)=16.592     E(NOE )=26.767     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1567.257        E(kin)=786.030       temperature=980.293    |
 | Etotal =781.227    grad(E)=60.888     E(BOND)=245.342    E(ANGL)=386.488    |
 | E(IMPR)=85.385     E(VDW )=15.787     E(CDIH)=26.160     E(NOE )=22.065     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1545.369        E(kin)=770.764       temperature=961.254    |
 | Etotal =774.605    grad(E)=62.925     E(BOND)=248.012    E(ANGL)=371.063    |
 | E(IMPR)=91.736     E(VDW )=14.864     E(CDIH)=27.621     E(NOE )=21.309     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1594.389        E(kin)=788.061       temperature=982.826    |
 | Etotal =806.329    grad(E)=61.860     E(BOND)=253.440    E(ANGL)=399.732    |
 | E(IMPR)=70.547     E(VDW )=14.196     E(CDIH)=42.868     E(NOE )=25.545     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1563.403        E(kin)=742.793       temperature=926.371    |
 | Etotal =820.609    grad(E)=64.891     E(BOND)=268.317    E(ANGL)=399.487    |
 | E(IMPR)=72.321     E(VDW )=15.088     E(CDIH)=47.814     E(NOE )=17.583     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1591.262        E(kin)=803.905       temperature=1002.586   |
 | Etotal =787.356    grad(E)=65.440     E(BOND)=268.301    E(ANGL)=355.567    |
 | E(IMPR)=89.113     E(VDW )=16.551     E(CDIH)=42.599     E(NOE )=15.225     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1594.628        E(kin)=787.393       temperature=981.993    |
 | Etotal =807.235    grad(E)=63.673     E(BOND)=241.528    E(ANGL)=385.507    |
 | E(IMPR)=89.999     E(VDW )=17.207     E(CDIH)=34.152     E(NOE )=38.842     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1582.616        E(kin)=835.315       temperature=1041.759   |
 | Etotal =747.301    grad(E)=62.505     E(BOND)=226.406    E(ANGL)=356.037    |
 | E(IMPR)=88.752     E(VDW )=20.077     E(CDIH)=32.232     E(NOE )=23.797     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1581.039        E(kin)=776.801       temperature=968.783    |
 | Etotal =804.238    grad(E)=65.240     E(BOND)=267.472    E(ANGL)=363.796    |
 | E(IMPR)=95.845     E(VDW )=19.652     E(CDIH)=27.382     E(NOE )=30.090     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1580.345        E(kin)=798.252       temperature=995.535    |
 | Etotal =782.094    grad(E)=63.811     E(BOND)=235.056    E(ANGL)=397.792    |
 | E(IMPR)=69.605     E(VDW )=18.527     E(CDIH)=22.427     E(NOE )=38.686     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1618.669        E(kin)=791.340       temperature=986.915    |
 | Etotal =827.329    grad(E)=63.523     E(BOND)=233.795    E(ANGL)=404.643    |
 | E(IMPR)=107.231    E(VDW )=20.041     E(CDIH)=30.356     E(NOE )=31.263     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1613.878        E(kin)=798.012       temperature=995.236    |
 | Etotal =815.867    grad(E)=64.462     E(BOND)=253.287    E(ANGL)=407.014    |
 | E(IMPR)=83.561     E(VDW )=21.523     E(CDIH)=26.238     E(NOE )=24.243     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1572.779        E(kin)=796.972       temperature=993.939    |
 | Etotal =775.807    grad(E)=63.011     E(BOND)=253.516    E(ANGL)=371.712    |
 | E(IMPR)=75.954     E(VDW )=23.385     E(CDIH)=20.124     E(NOE )=31.115     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1540.433        E(kin)=801.271       temperature=999.300    |
 | Etotal =739.163    grad(E)=63.624     E(BOND)=235.002    E(ANGL)=358.147    |
 | E(IMPR)=96.771     E(VDW )=24.136     E(CDIH)=10.242     E(NOE )=14.864     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1555.488        E(kin)=811.441       temperature=1011.985   |
 | Etotal =744.047    grad(E)=63.627     E(BOND)=259.547    E(ANGL)=360.881    |
 | E(IMPR)=63.418     E(VDW )=25.284     E(CDIH)=22.008     E(NOE )=12.908     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1550.010        E(kin)=757.941       temperature=945.262    |
 | Etotal =792.069    grad(E)=65.725     E(BOND)=248.923    E(ANGL)=392.910    |
 | E(IMPR)=81.058     E(VDW )=25.082     E(CDIH)=25.660     E(NOE )=18.437     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1536.270        E(kin)=802.723       temperature=1001.112   |
 | Etotal =733.548    grad(E)=63.410     E(BOND)=262.742    E(ANGL)=352.043    |
 | E(IMPR)=65.876     E(VDW )=24.237     E(CDIH)=14.038     E(NOE )=14.613     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1566.942        E(kin)=783.797       temperature=977.508    |
 | Etotal =783.146    grad(E)=68.068     E(BOND)=282.179    E(ANGL)=362.030    |
 | E(IMPR)=76.565     E(VDW )=22.866     E(CDIH)=14.849     E(NOE )=24.656     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1577.004        E(kin)=815.735       temperature=1017.340   |
 | Etotal =761.269    grad(E)=65.577     E(BOND)=245.290    E(ANGL)=388.497    |
 | E(IMPR)=65.216     E(VDW )=24.693     E(CDIH)=24.209     E(NOE )=13.365     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1563.408        E(kin)=806.727       temperature=1006.106   |
 | Etotal =756.681    grad(E)=64.060     E(BOND)=255.842    E(ANGL)=353.492    |
 | E(IMPR)=68.143     E(VDW )=25.339     E(CDIH)=25.118     E(NOE )=28.747     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1559.245        E(kin)=832.361       temperature=1038.075   |
 | Etotal =726.884    grad(E)=65.165     E(BOND)=262.460    E(ANGL)=341.755    |
 | E(IMPR)=63.786     E(VDW )=27.559     E(CDIH)=16.280     E(NOE )=15.044     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1528.160        E(kin)=776.792       temperature=968.773    |
 | Etotal =751.368    grad(E)=61.605     E(BOND)=237.681    E(ANGL)=380.337    |
 | E(IMPR)=78.283     E(VDW )=27.239     E(CDIH)=10.043     E(NOE )=17.784     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1528.653        E(kin)=806.178       temperature=1005.421   |
 | Etotal =722.475    grad(E)=62.940     E(BOND)=269.019    E(ANGL)=338.880    |
 | E(IMPR)=65.596     E(VDW )=24.653     E(CDIH)=10.319     E(NOE )=14.007     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1546.435        E(kin)=778.235       temperature=970.571    |
 | Etotal =768.200    grad(E)=62.295     E(BOND)=242.395    E(ANGL)=398.099    |
 | E(IMPR)=78.408     E(VDW )=22.370     E(CDIH)=20.354     E(NOE )=6.574      |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1588.671        E(kin)=803.056       temperature=1001.528   |
 | Etotal =785.615    grad(E)=66.315     E(BOND)=245.882    E(ANGL)=409.118    |
 | E(IMPR)=72.903     E(VDW )=21.691     E(CDIH)=22.773     E(NOE )=13.248     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1590.645        E(kin)=816.981       temperature=1018.893   |
 | Etotal =773.665    grad(E)=62.042     E(BOND)=273.599    E(ANGL)=363.351    |
 | E(IMPR)=69.227     E(VDW )=19.811     E(CDIH)=19.295     E(NOE )=28.380     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1597.897        E(kin)=804.965       temperature=1003.908   |
 | Etotal =792.932    grad(E)=64.520     E(BOND)=262.986    E(ANGL)=373.136    |
 | E(IMPR)=79.865     E(VDW )=20.066     E(CDIH)=13.052     E(NOE )=43.827     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1588.458        E(kin)=811.826       temperature=1012.465   |
 | Etotal =776.632    grad(E)=63.567     E(BOND)=250.028    E(ANGL)=364.305    |
 | E(IMPR)=93.504     E(VDW )=21.407     E(CDIH)=20.899     E(NOE )=26.489     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1576.054        E(kin)=835.169       temperature=1041.577   |
 | Etotal =740.885    grad(E)=63.116     E(BOND)=294.625    E(ANGL)=343.932    |
 | E(IMPR)=47.277     E(VDW )=19.900     E(CDIH)=22.731     E(NOE )=12.421     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1557.804        E(kin)=753.822       temperature=940.125    |
 | Etotal =803.982    grad(E)=64.297     E(BOND)=250.851    E(ANGL)=408.043    |
 | E(IMPR)=74.467     E(VDW )=19.074     E(CDIH)=22.180     E(NOE )=29.366     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1554.786        E(kin)=814.793       temperature=1016.165   |
 | Etotal =739.992    grad(E)=60.982     E(BOND)=239.541    E(ANGL)=368.172    |
 | E(IMPR)=61.520     E(VDW )=19.365     E(CDIH)=26.685     E(NOE )=24.709     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1575.895        E(kin)=793.568       temperature=989.695    |
 | Etotal =782.326    grad(E)=64.944     E(BOND)=235.663    E(ANGL)=401.902    |
 | E(IMPR)=85.132     E(VDW )=21.016     E(CDIH)=20.488     E(NOE )=18.125     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1608.422        E(kin)=790.457       temperature=985.815    |
 | Etotal =817.965    grad(E)=63.351     E(BOND)=221.772    E(ANGL)=440.962    |
 | E(IMPR)=93.693     E(VDW )=24.020     E(CDIH)=18.208     E(NOE )=19.309     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1601.350        E(kin)=833.521       temperature=1039.522   |
 | Etotal =767.828    grad(E)=62.440     E(BOND)=257.598    E(ANGL)=369.411    |
 | E(IMPR)=68.189     E(VDW )=25.833     E(CDIH)=19.144     E(NOE )=27.655     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1609.563        E(kin)=824.150       temperature=1027.834   |
 | Etotal =785.413    grad(E)=65.442     E(BOND)=282.502    E(ANGL)=325.307    |
 | E(IMPR)=102.121    E(VDW )=27.226     E(CDIH)=22.124     E(NOE )=26.134     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1611.499        E(kin)=769.640       temperature=959.852    |
 | Etotal =841.859    grad(E)=66.837     E(BOND)=259.939    E(ANGL)=397.677    |
 | E(IMPR)=98.559     E(VDW )=24.857     E(CDIH)=18.080     E(NOE )=42.747     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1591.683        E(kin)=805.005       temperature=1003.957   |
 | Etotal =786.678    grad(E)=61.891     E(BOND)=238.739    E(ANGL)=404.843    |
 | E(IMPR)=77.792     E(VDW )=22.383     E(CDIH)=22.942     E(NOE )=19.978     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1590.545        E(kin)=813.207       temperature=1014.187   |
 | Etotal =777.338    grad(E)=63.285     E(BOND)=239.192    E(ANGL)=363.266    |
 | E(IMPR)=91.380     E(VDW )=22.890     E(CDIH)=30.632     E(NOE )=29.978     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1562.669        E(kin)=816.008       temperature=1017.680   |
 | Etotal =746.661    grad(E)=62.500     E(BOND)=274.057    E(ANGL)=352.610    |
 | E(IMPR)=55.717     E(VDW )=22.539     E(CDIH)=20.345     E(NOE )=21.393     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1598.481        E(kin)=835.039       temperature=1041.415   |
 | Etotal =763.442    grad(E)=61.066     E(BOND)=225.653    E(ANGL)=371.483    |
 | E(IMPR)=91.468     E(VDW )=22.635     E(CDIH)=21.390     E(NOE )=30.812     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1588.021        E(kin)=784.567       temperature=978.468    |
 | Etotal =803.454    grad(E)=68.487     E(BOND)=281.107    E(ANGL)=388.702    |
 | E(IMPR)=64.426     E(VDW )=21.487     E(CDIH)=15.810     E(NOE )=31.922     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1575.689        E(kin)=789.063       temperature=984.076    |
 | Etotal =786.626    grad(E)=64.617     E(BOND)=242.988    E(ANGL)=387.735    |
 | E(IMPR)=79.690     E(VDW )=18.988     E(CDIH)=24.117     E(NOE )=33.108     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1588.540        E(kin)=813.042       temperature=1013.981   |
 | Etotal =775.498    grad(E)=62.016     E(BOND)=262.466    E(ANGL)=354.778    |
 | E(IMPR)=85.707     E(VDW )=19.258     E(CDIH)=25.508     E(NOE )=27.781     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1581.171        E(kin)=781.083       temperature=974.123    |
 | Etotal =800.089    grad(E)=66.508     E(BOND)=296.587    E(ANGL)=374.669    |
 | E(IMPR)=64.100     E(VDW )=18.645     E(CDIH)=23.820     E(NOE )=22.268     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1583.470        E(kin)=770.370       temperature=960.763    |
 | Etotal =813.099    grad(E)=64.830     E(BOND)=231.268    E(ANGL)=434.190    |
 | E(IMPR)=89.247     E(VDW )=17.378     E(CDIH)=26.667     E(NOE )=14.349     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1588.151        E(kin)=786.742       temperature=981.182    |
 | Etotal =801.408    grad(E)=66.401     E(BOND)=292.282    E(ANGL)=366.095    |
 | E(IMPR)=77.113     E(VDW )=18.349     E(CDIH)=25.734     E(NOE )=21.837     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1570.264        E(kin)=780.224       temperature=973.052    |
 | Etotal =790.040    grad(E)=63.933     E(BOND)=251.655    E(ANGL)=385.202    |
 | E(IMPR)=73.647     E(VDW )=19.944     E(CDIH)=23.500     E(NOE )=36.091     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1592.692        E(kin)=818.908       temperature=1021.297   |
 | Etotal =773.784    grad(E)=63.850     E(BOND)=253.871    E(ANGL)=365.151    |
 | E(IMPR)=83.972     E(VDW )=18.427     E(CDIH)=20.293     E(NOE )=32.070     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1574.008        E(kin)=820.717       temperature=1023.553   |
 | Etotal =753.291    grad(E)=65.461     E(BOND)=264.169    E(ANGL)=368.356    |
 | E(IMPR)=66.815     E(VDW )=17.438     E(CDIH)=24.468     E(NOE )=12.045     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1572.451        E(kin)=782.398       temperature=975.763    |
 | Etotal =790.053    grad(E)=66.232     E(BOND)=279.681    E(ANGL)=390.044    |
 | E(IMPR)=65.841     E(VDW )=16.980     E(CDIH)=23.143     E(NOE )=14.365     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1573.024        E(kin)=755.960       temperature=942.791    |
 | Etotal =817.064    grad(E)=67.059     E(BOND)=287.404    E(ANGL)=404.619    |
 | E(IMPR)=70.024     E(VDW )=18.113     E(CDIH)=21.872     E(NOE )=15.032     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1578.939        E(kin)=820.758       temperature=1023.605   |
 | Etotal =758.181    grad(E)=67.333     E(BOND)=244.414    E(ANGL)=371.626    |
 | E(IMPR)=77.853     E(VDW )=19.688     E(CDIH)=28.331     E(NOE )=16.268     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1585.953        E(kin)=808.016       temperature=1007.713   |
 | Etotal =777.936    grad(E)=64.483     E(BOND)=266.683    E(ANGL)=380.597    |
 | E(IMPR)=70.527     E(VDW )=21.218     E(CDIH)=25.238     E(NOE )=13.672     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1590.526        E(kin)=784.236       temperature=978.056    |
 | Etotal =806.290    grad(E)=66.115     E(BOND)=273.673    E(ANGL)=393.906    |
 | E(IMPR)=76.409     E(VDW )=23.266     E(CDIH)=29.489     E(NOE )=9.547      |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1609.566        E(kin)=815.703       temperature=1017.300   |
 | Etotal =793.863    grad(E)=65.430     E(BOND)=299.395    E(ANGL)=343.783    |
 | E(IMPR)=84.671     E(VDW )=23.706     E(CDIH)=34.263     E(NOE )=8.045      |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1611.921        E(kin)=784.637       temperature=978.556    |
 | Etotal =827.284    grad(E)=68.397     E(BOND)=288.498    E(ANGL)=373.987    |
 | E(IMPR)=82.570     E(VDW )=24.847     E(CDIH)=43.202     E(NOE )=14.180     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1622.574        E(kin)=803.741       temperature=1002.381   |
 | Etotal =818.834    grad(E)=67.495     E(BOND)=263.715    E(ANGL)=389.907    |
 | E(IMPR)=86.588     E(VDW )=23.036     E(CDIH)=38.972     E(NOE )=16.615     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1592.982        E(kin)=755.764       temperature=942.547    |
 | Etotal =837.218    grad(E)=66.572     E(BOND)=261.905    E(ANGL)=416.665    |
 | E(IMPR)=96.508     E(VDW )=21.708     E(CDIH)=24.400     E(NOE )=16.033     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1562.205        E(kin)=806.927       temperature=1006.354   |
 | Etotal =755.279    grad(E)=65.483     E(BOND)=249.918    E(ANGL)=369.799    |
 | E(IMPR)=78.437     E(VDW )=19.760     E(CDIH)=27.067     E(NOE )=10.298     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1594.734        E(kin)=802.567       temperature=1000.917   |
 | Etotal =792.167    grad(E)=65.715     E(BOND)=275.893    E(ANGL)=362.677    |
 | E(IMPR)=88.356     E(VDW )=19.777     E(CDIH)=32.628     E(NOE )=12.836     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1629.914        E(kin)=834.030       temperature=1040.156   |
 | Etotal =795.884    grad(E)=67.569     E(BOND)=258.632    E(ANGL)=380.635    |
 | E(IMPR)=91.533     E(VDW )=18.233     E(CDIH)=37.189     E(NOE )=9.663      |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1616.765        E(kin)=801.631       temperature=999.750    |
 | Etotal =815.133    grad(E)=67.559     E(BOND)=244.728    E(ANGL)=403.371    |
 | E(IMPR)=103.283    E(VDW )=16.236     E(CDIH)=36.578     E(NOE )=10.937     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1605.447        E(kin)=815.800       temperature=1017.421   |
 | Etotal =789.647    grad(E)=66.035     E(BOND)=262.343    E(ANGL)=389.092    |
 | E(IMPR)=64.256     E(VDW )=16.385     E(CDIH)=41.448     E(NOE )=16.123     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1607.620        E(kin)=735.839       temperature=917.698    |
 | Etotal =871.780    grad(E)=68.652     E(BOND)=271.914    E(ANGL)=428.354    |
 | E(IMPR)=91.517     E(VDW )=15.294     E(CDIH)=42.595     E(NOE )=22.107     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1643.963        E(kin)=767.610       temperature=957.321    |
 | Etotal =876.352    grad(E)=67.618     E(BOND)=291.567    E(ANGL)=392.928    |
 | E(IMPR)=104.036    E(VDW )=16.434     E(CDIH)=46.373     E(NOE )=25.013     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1650.547        E(kin)=761.437       temperature=949.622    |
 | Etotal =889.110    grad(E)=71.546     E(BOND)=297.693    E(ANGL)=398.839    |
 | E(IMPR)=112.622    E(VDW )=17.358     E(CDIH)=46.767     E(NOE )=15.831     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1642.161        E(kin)=791.013       temperature=986.507    |
 | Etotal =851.148    grad(E)=67.270     E(BOND)=283.062    E(ANGL)=374.923    |
 | E(IMPR)=111.891    E(VDW )=19.230     E(CDIH)=44.264     E(NOE )=17.779     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1630.420        E(kin)=777.496       temperature=969.651    |
 | Etotal =852.923    grad(E)=70.418     E(BOND)=288.696    E(ANGL)=403.375    |
 | E(IMPR)=86.034     E(VDW )=17.815     E(CDIH)=39.756     E(NOE )=17.246     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1620.790        E(kin)=803.351       temperature=1001.894   |
 | Etotal =817.440    grad(E)=70.240     E(BOND)=296.645    E(ANGL)=344.450    |
 | E(IMPR)=97.102     E(VDW )=20.350     E(CDIH)=48.112     E(NOE )=10.780     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1634.163        E(kin)=799.378       temperature=996.940    |
 | Etotal =834.786    grad(E)=68.019     E(BOND)=252.496    E(ANGL)=424.470    |
 | E(IMPR)=85.219     E(VDW )=21.057     E(CDIH)=36.553     E(NOE )=14.991     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1652.653        E(kin)=809.429       temperature=1009.475   |
 | Etotal =843.224    grad(E)=66.134     E(BOND)=268.519    E(ANGL)=395.174    |
 | E(IMPR)=86.303     E(VDW )=21.591     E(CDIH)=48.371     E(NOE )=23.266     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1673.131        E(kin)=799.960       temperature=997.666    |
 | Etotal =873.170    grad(E)=66.446     E(BOND)=270.711    E(ANGL)=423.728    |
 | E(IMPR)=95.137     E(VDW )=22.791     E(CDIH)=45.633     E(NOE )=15.171     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1623.580        E(kin)=834.954       temperature=1041.309   |
 | Etotal =788.625    grad(E)=66.823     E(BOND)=271.704    E(ANGL)=356.014    |
 | E(IMPR)=75.159     E(VDW )=22.960     E(CDIH)=42.102     E(NOE )=20.687     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1606.874        E(kin)=832.024       temperature=1037.654   |
 | Etotal =774.850    grad(E)=65.155     E(BOND)=273.566    E(ANGL)=340.507    |
 | E(IMPR)=72.577     E(VDW )=23.735     E(CDIH)=43.166     E(NOE )=21.299     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1669.256        E(kin)=800.547       temperature=998.398    |
 | Etotal =868.709    grad(E)=69.253     E(BOND)=280.707    E(ANGL)=392.204    |
 | E(IMPR)=95.271     E(VDW )=25.271     E(CDIH)=54.667     E(NOE )=20.589     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1650.281        E(kin)=781.194       temperature=974.262    |
 | Etotal =869.087    grad(E)=70.067     E(BOND)=308.070    E(ANGL)=386.732    |
 | E(IMPR)=89.979     E(VDW )=24.678     E(CDIH)=42.093     E(NOE )=17.535     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1625.515        E(kin)=739.900       temperature=922.763    |
 | Etotal =885.615    grad(E)=69.760     E(BOND)=271.623    E(ANGL)=461.742    |
 | E(IMPR)=82.470     E(VDW )=23.313     E(CDIH)=35.835     E(NOE )=10.631     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1649.943        E(kin)=791.472       temperature=987.080    |
 | Etotal =858.471    grad(E)=68.403     E(BOND)=290.972    E(ANGL)=375.348    |
 | E(IMPR)=101.472    E(VDW )=22.080     E(CDIH)=45.918     E(NOE )=22.681     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1675.775        E(kin)=758.670       temperature=946.172    |
 | Etotal =917.105    grad(E)=72.528     E(BOND)=317.081    E(ANGL)=389.972    |
 | E(IMPR)=104.536    E(VDW )=19.267     E(CDIH)=51.188     E(NOE )=35.060     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1674.877        E(kin)=819.241       temperature=1021.712   |
 | Etotal =855.636    grad(E)=67.676     E(BOND)=239.133    E(ANGL)=434.021    |
 | E(IMPR)=101.392    E(VDW )=20.196     E(CDIH)=47.222     E(NOE )=13.672     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1642.834        E(kin)=856.941       temperature=1068.729   |
 | Etotal =785.893    grad(E)=67.574     E(BOND)=286.073    E(ANGL)=311.796    |
 | E(IMPR)=98.862     E(VDW )=17.703     E(CDIH)=39.906     E(NOE )=31.554     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1609.861        E(kin)=769.417       temperature=959.574    |
 | Etotal =840.444    grad(E)=68.363     E(BOND)=305.630    E(ANGL)=370.863    |
 | E(IMPR)=93.161     E(VDW )=18.023     E(CDIH)=38.035     E(NOE )=14.731     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1618.492        E(kin)=791.588       temperature=987.224    |
 | Etotal =826.904    grad(E)=66.509     E(BOND)=253.655    E(ANGL)=401.544    |
 | E(IMPR)=107.978    E(VDW )=18.752     E(CDIH)=30.991     E(NOE )=13.985     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1632.349        E(kin)=802.552       temperature=1000.898   |
 | Etotal =829.798    grad(E)=68.035     E(BOND)=299.976    E(ANGL)=376.806    |
 | E(IMPR)=76.500     E(VDW )=17.822     E(CDIH)=37.248     E(NOE )=21.445     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1625.244        E(kin)=785.595       temperature=979.751    |
 | Etotal =839.649    grad(E)=67.124     E(BOND)=271.928    E(ANGL)=411.245    |
 | E(IMPR)=83.906     E(VDW )=17.834     E(CDIH)=29.598     E(NOE )=25.137     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1599.171        E(kin)=803.929       temperature=1002.616   |
 | Etotal =795.242    grad(E)=65.357     E(BOND)=284.995    E(ANGL)=365.452    |
 | E(IMPR)=73.801     E(VDW )=16.904     E(CDIH)=34.336     E(NOE )=19.754     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1644.889        E(kin)=779.609       temperature=972.285    |
 | Etotal =865.280    grad(E)=69.037     E(BOND)=298.304    E(ANGL)=387.827    |
 | E(IMPR)=90.834     E(VDW )=18.757     E(CDIH)=45.670     E(NOE )=23.888     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1659.710        E(kin)=788.335       temperature=983.168    |
 | Etotal =871.375    grad(E)=69.365     E(BOND)=297.166    E(ANGL)=412.233    |
 | E(IMPR)=80.318     E(VDW )=18.099     E(CDIH)=39.635     E(NOE )=23.925     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1600.087        E(kin)=738.190       temperature=920.630    |
 | Etotal =861.897    grad(E)=66.667     E(BOND)=294.347    E(ANGL)=392.375    |
 | E(IMPR)=90.624     E(VDW )=19.156     E(CDIH)=37.447     E(NOE )=27.947     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1636.925        E(kin)=774.420       temperature=965.814    |
 | Etotal =862.505    grad(E)=67.617     E(BOND)=272.369    E(ANGL)=393.134    |
 | E(IMPR)=115.248    E(VDW )=20.276     E(CDIH)=41.439     E(NOE )=20.038     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1640.374        E(kin)=769.224       temperature=959.333    |
 | Etotal =871.150    grad(E)=69.231     E(BOND)=302.824    E(ANGL)=394.936    |
 | E(IMPR)=93.460     E(VDW )=20.358     E(CDIH)=39.081     E(NOE )=20.491     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1659.062        E(kin)=795.016       temperature=991.500    |
 | Etotal =864.046    grad(E)=67.280     E(BOND)=289.826    E(ANGL)=395.909    |
 | E(IMPR)=69.191     E(VDW )=19.256     E(CDIH)=47.883     E(NOE )=41.980     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1640.416        E(kin)=856.410       temperature=1068.068   |
 | Etotal =784.006    grad(E)=65.130     E(BOND)=246.730    E(ANGL)=378.357    |
 | E(IMPR)=84.302     E(VDW )=17.059     E(CDIH)=37.062     E(NOE )=20.496     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1606.307        E(kin)=807.970       temperature=1007.655   |
 | Etotal =798.337    grad(E)=63.780     E(BOND)=286.413    E(ANGL)=361.813    |
 | E(IMPR)=75.076     E(VDW )=17.737     E(CDIH)=36.292     E(NOE )=21.006     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1643.952        E(kin)=785.253       temperature=979.324    |
 | Etotal =858.699    grad(E)=66.490     E(BOND)=286.959    E(ANGL)=411.415    |
 | E(IMPR)=89.798     E(VDW )=18.875     E(CDIH)=35.597     E(NOE )=16.055     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1673.908        E(kin)=827.049       temperature=1031.450   |
 | Etotal =846.858    grad(E)=66.570     E(BOND)=295.006    E(ANGL)=386.002    |
 | E(IMPR)=91.111     E(VDW )=18.675     E(CDIH)=33.540     E(NOE )=22.524     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1639.823        E(kin)=811.816       temperature=1012.452   |
 | Etotal =828.007    grad(E)=67.759     E(BOND)=250.210    E(ANGL)=412.750    |
 | E(IMPR)=88.219     E(VDW )=17.548     E(CDIH)=38.238     E(NOE )=21.043     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1610.122        E(kin)=762.062       temperature=950.402    |
 | Etotal =848.060    grad(E)=70.138     E(BOND)=312.659    E(ANGL)=385.830    |
 | E(IMPR)=67.733     E(VDW )=17.459     E(CDIH)=44.655     E(NOE )=19.724     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1635.413        E(kin)=778.835       temperature=971.320    |
 | Etotal =856.578    grad(E)=67.652     E(BOND)=267.544    E(ANGL)=427.086    |
 | E(IMPR)=78.294     E(VDW )=17.063     E(CDIH)=41.443     E(NOE )=25.149     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1611.399        E(kin)=867.213       temperature=1081.540   |
 | Etotal =744.186    grad(E)=62.355     E(BOND)=246.653    E(ANGL)=349.256    |
 | E(IMPR)=79.257     E(VDW )=17.454     E(CDIH)=44.005     E(NOE )=7.560      |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1585.594        E(kin)=822.001       temperature=1025.155   |
 | Etotal =763.593    grad(E)=64.575     E(BOND)=242.470    E(ANGL)=386.708    |
 | E(IMPR)=64.180     E(VDW )=17.179     E(CDIH)=35.936     E(NOE )=17.120     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1624.315        E(kin)=837.843       temperature=1044.911   |
 | Etotal =786.473    grad(E)=67.223     E(BOND)=295.808    E(ANGL)=324.249    |
 | E(IMPR)=94.670     E(VDW )=17.326     E(CDIH)=46.893     E(NOE )=7.527      |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1601.853        E(kin)=780.424       temperature=973.302    |
 | Etotal =821.429    grad(E)=64.856     E(BOND)=277.689    E(ANGL)=398.651    |
 | E(IMPR)=67.759     E(VDW )=19.648     E(CDIH)=37.769     E(NOE )=19.913     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1594.114        E(kin)=814.490       temperature=1015.787   |
 | Etotal =779.624    grad(E)=65.379     E(BOND)=274.257    E(ANGL)=360.759    |
 | E(IMPR)=72.370     E(VDW )=18.968     E(CDIH)=39.278     E(NOE )=13.991     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1626.049        E(kin)=806.196       temperature=1005.443   |
 | Etotal =819.852    grad(E)=65.600     E(BOND)=254.057    E(ANGL)=394.572    |
 | E(IMPR)=89.863     E(VDW )=17.556     E(CDIH)=37.819     E(NOE )=25.986     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1601.650        E(kin)=786.906       temperature=981.385    |
 | Etotal =814.744    grad(E)=63.523     E(BOND)=243.897    E(ANGL)=410.044    |
 | E(IMPR)=91.273     E(VDW )=18.290     E(CDIH)=40.454     E(NOE )=10.786     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1607.496        E(kin)=779.977       temperature=972.744    |
 | Etotal =827.519    grad(E)=65.133     E(BOND)=276.926    E(ANGL)=390.684    |
 | E(IMPR)=78.324     E(VDW )=19.384     E(CDIH)=33.830     E(NOE )=28.370     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1619.972        E(kin)=774.930       temperature=966.450    |
 | Etotal =845.042    grad(E)=68.483     E(BOND)=279.411    E(ANGL)=402.897    |
 | E(IMPR)=76.866     E(VDW )=21.433     E(CDIH)=35.905     E(NOE )=28.530     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1616.870        E(kin)=808.013       temperature=1007.709   |
 | Etotal =808.857    grad(E)=65.561     E(BOND)=265.251    E(ANGL)=406.469    |
 | E(IMPR)=60.334     E(VDW )=18.944     E(CDIH)=35.168     E(NOE )=22.691     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1588.130        E(kin)=797.889       temperature=995.083    |
 | Etotal =790.241    grad(E)=65.357     E(BOND)=293.657    E(ANGL)=361.967    |
 | E(IMPR)=57.699     E(VDW )=19.734     E(CDIH)=38.598     E(NOE )=18.586     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1612.807        E(kin)=831.644       temperature=1037.181   |
 | Etotal =781.163    grad(E)=63.502     E(BOND)=263.181    E(ANGL)=368.164    |
 | E(IMPR)=76.600     E(VDW )=18.942     E(CDIH)=34.523     E(NOE )=19.751     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1600.128        E(kin)=810.295       temperature=1010.555   |
 | Etotal =789.834    grad(E)=63.708     E(BOND)=252.220    E(ANGL)=401.326    |
 | E(IMPR)=82.329     E(VDW )=17.021     E(CDIH)=20.337     E(NOE )=16.600     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1583.564        E(kin)=790.627       temperature=986.026    |
 | Etotal =792.937    grad(E)=66.898     E(BOND)=259.713    E(ANGL)=379.322    |
 | E(IMPR)=89.214     E(VDW )=16.836     E(CDIH)=20.177     E(NOE )=27.676     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1621.764        E(kin)=815.069       temperature=1016.509   |
 | Etotal =806.695    grad(E)=67.735     E(BOND)=258.882    E(ANGL)=398.036    |
 | E(IMPR)=79.799     E(VDW )=18.182     E(CDIH)=23.815     E(NOE )=27.981     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1591.895        E(kin)=800.270       temperature=998.052    |
 | Etotal =791.626    grad(E)=64.596     E(BOND)=297.746    E(ANGL)=361.726    |
 | E(IMPR)=63.007     E(VDW )=17.269     E(CDIH)=24.184     E(NOE )=27.694     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1605.513        E(kin)=824.612       temperature=1028.410   |
 | Etotal =780.901    grad(E)=63.663     E(BOND)=257.370    E(ANGL)=391.777    |
 | E(IMPR)=66.901     E(VDW )=18.622     E(CDIH)=24.545     E(NOE )=21.687     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1589.112        E(kin)=792.272       temperature=988.078    |
 | Etotal =796.839    grad(E)=65.815     E(BOND)=260.772    E(ANGL)=388.844    |
 | E(IMPR)=73.618     E(VDW )=19.648     E(CDIH)=27.946     E(NOE )=26.012     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1602.830        E(kin)=820.596       temperature=1023.401   |
 | Etotal =782.234    grad(E)=63.291     E(BOND)=265.552    E(ANGL)=373.419    |
 | E(IMPR)=69.419     E(VDW )=19.010     E(CDIH)=26.717     E(NOE )=28.118     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1598.483        E(kin)=793.329       temperature=989.397    |
 | Etotal =805.154    grad(E)=65.502     E(BOND)=256.016    E(ANGL)=411.052    |
 | E(IMPR)=61.825     E(VDW )=17.229     E(CDIH)=35.603     E(NOE )=23.428     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1589.522        E(kin)=796.330       temperature=993.139    |
 | Etotal =793.192    grad(E)=65.651     E(BOND)=252.972    E(ANGL)=396.245    |
 | E(IMPR)=82.974     E(VDW )=16.203     E(CDIH)=31.837     E(NOE )=12.962     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1558.518        E(kin)=782.899       temperature=976.388    |
 | Etotal =775.620    grad(E)=64.627     E(BOND)=274.691    E(ANGL)=373.696    |
 | E(IMPR)=79.171     E(VDW )=14.539     E(CDIH)=24.141     E(NOE )=9.382      |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1554.262        E(kin)=798.583       temperature=995.948    |
 | Etotal =755.680    grad(E)=64.969     E(BOND)=293.711    E(ANGL)=352.647    |
 | E(IMPR)=64.359     E(VDW )=13.568     E(CDIH)=17.627     E(NOE )=13.768     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1549.043        E(kin)=767.898       temperature=957.679    |
 | Etotal =781.145    grad(E)=65.385     E(BOND)=290.420    E(ANGL)=375.459    |
 | E(IMPR)=58.371     E(VDW )=15.057     E(CDIH)=15.840     E(NOE )=25.999     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1581.477        E(kin)=792.111       temperature=987.877    |
 | Etotal =789.365    grad(E)=64.820     E(BOND)=255.185    E(ANGL)=387.826    |
 | E(IMPR)=66.844     E(VDW )=15.865     E(CDIH)=22.713     E(NOE )=40.931     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1580.104        E(kin)=832.170       temperature=1037.836   |
 | Etotal =747.934    grad(E)=60.170     E(BOND)=217.236    E(ANGL)=392.242    |
 | E(IMPR)=63.347     E(VDW )=16.886     E(CDIH)=22.584     E(NOE )=35.640     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1605.214        E(kin)=751.400       temperature=937.104    |
 | Etotal =853.814    grad(E)=67.018     E(BOND)=263.412    E(ANGL)=414.902    |
 | E(IMPR)=108.425    E(VDW )=18.304     E(CDIH)=24.618     E(NOE )=24.154     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1602.263        E(kin)=811.796       temperature=1012.427   |
 | Etotal =790.467    grad(E)=62.821     E(BOND)=274.635    E(ANGL)=395.398    |
 | E(IMPR)=55.641     E(VDW )=18.266     E(CDIH)=21.171     E(NOE )=25.356     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1607.445        E(kin)=780.985       temperature=974.001    |
 | Etotal =826.460    grad(E)=67.264     E(BOND)=275.112    E(ANGL)=390.830    |
 | E(IMPR)=83.668     E(VDW )=18.047     E(CDIH)=26.204     E(NOE )=32.599     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1587.756        E(kin)=849.954       temperature=1060.016   |
 | Etotal =737.802    grad(E)=63.454     E(BOND)=247.273    E(ANGL)=349.453    |
 | E(IMPR)=77.365     E(VDW )=17.519     E(CDIH)=16.524     E(NOE )=29.668     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1559.908        E(kin)=804.304       temperature=1003.084   |
 | Etotal =755.604    grad(E)=65.026     E(BOND)=247.069    E(ANGL)=367.622    |
 | E(IMPR)=83.939     E(VDW )=15.595     E(CDIH)=17.400     E(NOE )=23.978     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1564.462        E(kin)=797.020       temperature=993.999    |
 | Etotal =767.442    grad(E)=64.643     E(BOND)=259.359    E(ANGL)=383.478    |
 | E(IMPR)=71.224     E(VDW )=15.243     E(CDIH)=23.808     E(NOE )=14.330     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1588.312        E(kin)=801.616       temperature=999.731    |
 | Etotal =786.696    grad(E)=66.165     E(BOND)=263.763    E(ANGL)=375.648    |
 | E(IMPR)=81.616     E(VDW )=15.917     E(CDIH)=31.096     E(NOE )=18.655     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1563.645        E(kin)=806.433       temperature=1005.738   |
 | Etotal =757.212    grad(E)=64.343     E(BOND)=257.687    E(ANGL)=355.508    |
 | E(IMPR)=79.424     E(VDW )=17.414     E(CDIH)=26.424     E(NOE )=20.754     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1570.247        E(kin)=770.257       temperature=960.622    |
 | Etotal =799.989    grad(E)=67.881     E(BOND)=273.156    E(ANGL)=378.231    |
 | E(IMPR)=75.224     E(VDW )=19.933     E(CDIH)=25.389     E(NOE )=28.056     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1573.552        E(kin)=781.001       temperature=974.021    |
 | Etotal =792.551    grad(E)=67.291     E(BOND)=281.229    E(ANGL)=362.414    |
 | E(IMPR)=90.932     E(VDW )=22.277     E(CDIH)=13.558     E(NOE )=22.141     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1575.703        E(kin)=811.646       temperature=1012.240   |
 | Etotal =764.058    grad(E)=64.275     E(BOND)=248.257    E(ANGL)=388.233    |
 | E(IMPR)=63.004     E(VDW )=23.727     E(CDIH)=15.163     E(NOE )=25.673     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1595.022        E(kin)=785.776       temperature=979.976    |
 | Etotal =809.247    grad(E)=69.040     E(BOND)=279.093    E(ANGL)=384.762    |
 | E(IMPR)=77.987     E(VDW )=26.682     E(CDIH)=25.540     E(NOE )=15.182     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1581.298        E(kin)=782.861       temperature=976.341    |
 | Etotal =798.437    grad(E)=66.566     E(BOND)=273.160    E(ANGL)=365.852    |
 | E(IMPR)=83.861     E(VDW )=29.253     E(CDIH)=24.735     E(NOE )=21.575     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1578.306        E(kin)=822.985       temperature=1026.381   |
 | Etotal =755.322    grad(E)=67.261     E(BOND)=292.014    E(ANGL)=345.926    |
 | E(IMPR)=52.836     E(VDW )=25.865     E(CDIH)=20.388     E(NOE )=18.293     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2803.809        E(kin)=854.747       temperature=1065.993   |
 | Etotal =1949.062   grad(E)=148.300    E(BOND)=230.433    E(ANGL)=892.014    |
 | E(IMPR)=763.143    E(VDW )=24.862     E(CDIH)=19.534     E(NOE )=19.077     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1788.187        E(kin)=832.648       temperature=1038.433   |
 | Etotal =955.539    grad(E)=102.857    E(BOND)=276.713    E(ANGL)=441.407    |
 | E(IMPR)=181.805    E(VDW )=26.459     E(CDIH)=19.265     E(NOE )=9.890      |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1721.652        E(kin)=829.762       temperature=1034.833   |
 | Etotal =891.891    grad(E)=100.144    E(BOND)=257.247    E(ANGL)=412.865    |
 | E(IMPR)=155.560    E(VDW )=27.257     E(CDIH)=19.430     E(NOE )=19.532     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1715.991        E(kin)=800.247       temperature=998.023    |
 | Etotal =915.744    grad(E)=98.192     E(BOND)=285.516    E(ANGL)=392.123    |
 | E(IMPR)=175.130    E(VDW )=27.496     E(CDIH)=19.968     E(NOE )=15.511     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1710.576        E(kin)=813.887       temperature=1015.035   |
 | Etotal =896.689    grad(E)=100.110    E(BOND)=274.366    E(ANGL)=413.361    |
 | E(IMPR)=138.645    E(VDW )=26.924     E(CDIH)=17.529     E(NOE )=25.865     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1703.157        E(kin)=766.943       temperature=956.489    |
 | Etotal =936.214    grad(E)=101.413    E(BOND)=315.728    E(ANGL)=422.076    |
 | E(IMPR)=136.614    E(VDW )=28.524     E(CDIH)=13.886     E(NOE )=19.387     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1718.459        E(kin)=829.729       temperature=1034.792   |
 | Etotal =888.730    grad(E)=95.866     E(BOND)=304.687    E(ANGL)=404.712    |
 | E(IMPR)=118.187    E(VDW )=33.970     E(CDIH)=16.248     E(NOE )=10.926     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1731.782        E(kin)=766.671       temperature=956.149    |
 | Etotal =965.111    grad(E)=101.628    E(BOND)=308.541    E(ANGL)=453.625    |
 | E(IMPR)=122.997    E(VDW )=31.923     E(CDIH)=18.799     E(NOE )=29.225     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1751.196        E(kin)=765.523       temperature=954.718    |
 | Etotal =985.673    grad(E)=107.579    E(BOND)=350.350    E(ANGL)=416.880    |
 | E(IMPR)=152.527    E(VDW )=29.205     E(CDIH)=19.900     E(NOE )=16.811     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1736.059        E(kin)=812.045       temperature=1012.737   |
 | Etotal =924.015    grad(E)=102.501    E(BOND)=311.007    E(ANGL)=381.341    |
 | E(IMPR)=172.266    E(VDW )=27.217     E(CDIH)=19.284     E(NOE )=12.900     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1732.275        E(kin)=758.940       temperature=946.508    |
 | Etotal =973.335    grad(E)=105.590    E(BOND)=284.051    E(ANGL)=461.282    |
 | E(IMPR)=163.777    E(VDW )=27.576     E(CDIH)=16.276     E(NOE )=20.374     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1720.223        E(kin)=789.574       temperature=984.713    |
 | Etotal =930.649    grad(E)=103.243    E(BOND)=252.597    E(ANGL)=460.223    |
 | E(IMPR)=154.637    E(VDW )=26.095     E(CDIH)=17.156     E(NOE )=19.942     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1751.165        E(kin)=783.035       temperature=976.558    |
 | Etotal =968.130    grad(E)=107.549    E(BOND)=268.056    E(ANGL)=488.007    |
 | E(IMPR)=141.491    E(VDW )=23.967     E(CDIH)=21.249     E(NOE )=25.359     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1705.204        E(kin)=805.586       temperature=1004.683   |
 | Etotal =899.618    grad(E)=99.716     E(BOND)=281.413    E(ANGL)=396.570    |
 | E(IMPR)=149.772    E(VDW )=23.119     E(CDIH)=24.423     E(NOE )=24.319     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1699.386        E(kin)=885.533       temperature=1104.388   |
 | Etotal =813.853    grad(E)=95.639     E(BOND)=257.678    E(ANGL)=365.597    |
 | E(IMPR)=125.187    E(VDW )=22.206     E(CDIH)=20.211     E(NOE )=22.973     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1702.838        E(kin)=801.787       temperature=999.945    |
 | Etotal =901.051    grad(E)=97.777     E(BOND)=280.725    E(ANGL)=444.071    |
 | E(IMPR)=115.186    E(VDW )=22.332     E(CDIH)=18.835     E(NOE )=19.902     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1707.593        E(kin)=798.885       temperature=996.326    |
 | Etotal =908.707    grad(E)=101.049    E(BOND)=279.447    E(ANGL)=423.100    |
 | E(IMPR)=144.349    E(VDW )=22.969     E(CDIH)=16.755     E(NOE )=22.088     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1713.877        E(kin)=843.404       temperature=1051.847   |
 | Etotal =870.472    grad(E)=97.990     E(BOND)=314.867    E(ANGL)=377.699    |
 | E(IMPR)=125.585    E(VDW )=25.095     E(CDIH)=15.028     E(NOE )=12.198     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1698.979        E(kin)=821.656       temperature=1024.724   |
 | Etotal =877.322    grad(E)=96.582     E(BOND)=303.943    E(ANGL)=391.439    |
 | E(IMPR)=114.044    E(VDW )=26.437     E(CDIH)=13.024     E(NOE )=28.435     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1710.821        E(kin)=793.163       temperature=989.189    |
 | Etotal =917.658    grad(E)=100.503    E(BOND)=280.882    E(ANGL)=449.834    |
 | E(IMPR)=123.867    E(VDW )=25.921     E(CDIH)=14.368     E(NOE )=22.788     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1712.326        E(kin)=802.821       temperature=1001.233   |
 | Etotal =909.505    grad(E)=102.597    E(BOND)=328.883    E(ANGL)=404.757    |
 | E(IMPR)=114.292    E(VDW )=26.477     E(CDIH)=12.995     E(NOE )=22.101     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1731.931        E(kin)=801.042       temperature=999.016    |
 | Etotal =930.888    grad(E)=100.482    E(BOND)=271.757    E(ANGL)=480.698    |
 | E(IMPR)=124.442    E(VDW )=25.025     E(CDIH)=17.122     E(NOE )=11.844     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1710.906        E(kin)=799.740       temperature=997.392    |
 | Etotal =911.166    grad(E)=99.588     E(BOND)=285.192    E(ANGL)=413.702    |
 | E(IMPR)=144.552    E(VDW )=24.709     E(CDIH)=18.574     E(NOE )=24.436     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1703.861        E(kin)=755.561       temperature=942.294    |
 | Etotal =948.300    grad(E)=100.103    E(BOND)=306.062    E(ANGL)=445.861    |
 | E(IMPR)=131.672    E(VDW )=23.107     E(CDIH)=20.914     E(NOE )=20.685     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1711.731        E(kin)=798.101       temperature=995.348    |
 | Etotal =913.630    grad(E)=101.101    E(BOND)=301.530    E(ANGL)=424.451    |
 | E(IMPR)=118.393    E(VDW )=25.420     E(CDIH)=20.994     E(NOE )=22.843     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1698.392        E(kin)=803.597       temperature=1002.201   |
 | Etotal =894.795    grad(E)=95.945     E(BOND)=283.400    E(ANGL)=414.699    |
 | E(IMPR)=125.371    E(VDW )=25.352     E(CDIH)=20.443     E(NOE )=25.530     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1716.350        E(kin)=812.591       temperature=1013.418   |
 | Etotal =903.759    grad(E)=99.013     E(BOND)=328.743    E(ANGL)=399.214    |
 | E(IMPR)=113.035    E(VDW )=26.867     E(CDIH)=21.772     E(NOE )=14.127     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1716.719        E(kin)=784.557       temperature=978.456    |
 | Etotal =932.162    grad(E)=101.195    E(BOND)=302.594    E(ANGL)=444.870    |
 | E(IMPR)=119.985    E(VDW )=28.338     E(CDIH)=19.154     E(NOE )=17.222     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1736.471        E(kin)=764.658       temperature=953.640    |
 | Etotal =971.813    grad(E)=99.934     E(BOND)=329.061    E(ANGL)=424.123    |
 | E(IMPR)=148.242    E(VDW )=26.815     E(CDIH)=19.089     E(NOE )=24.484     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1707.308        E(kin)=822.333       temperature=1025.568   |
 | Etotal =884.975    grad(E)=96.891     E(BOND)=310.435    E(ANGL)=412.451    |
 | E(IMPR)=103.801    E(VDW )=26.805     E(CDIH)=16.631     E(NOE )=14.853     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1693.321        E(kin)=742.987       temperature=926.612    |
 | Etotal =950.335    grad(E)=98.038     E(BOND)=341.508    E(ANGL)=417.920    |
 | E(IMPR)=133.945    E(VDW )=26.610     E(CDIH)=18.198     E(NOE )=12.153     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1698.780        E(kin)=784.883       temperature=978.862    |
 | Etotal =913.898    grad(E)=97.653     E(BOND)=302.010    E(ANGL)=423.291    |
 | E(IMPR)=126.750    E(VDW )=26.095     E(CDIH)=14.649     E(NOE )=21.103     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1684.452        E(kin)=809.170       temperature=1009.152   |
 | Etotal =875.282    grad(E)=95.340     E(BOND)=293.033    E(ANGL)=398.056    |
 | E(IMPR)=112.361    E(VDW )=24.540     E(CDIH)=25.562     E(NOE )=21.731     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1709.098        E(kin)=794.854       temperature=991.297    |
 | Etotal =914.244    grad(E)=98.898     E(BOND)=286.281    E(ANGL)=441.217    |
 | E(IMPR)=112.129    E(VDW )=24.141     E(CDIH)=30.329     E(NOE )=20.147     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1719.347        E(kin)=793.514       temperature=989.627    |
 | Etotal =925.833    grad(E)=97.023     E(BOND)=300.643    E(ANGL)=430.293    |
 | E(IMPR)=117.347    E(VDW )=22.983     E(CDIH)=31.966     E(NOE )=22.601     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1726.450        E(kin)=783.717       temperature=977.408    |
 | Etotal =942.733    grad(E)=100.552    E(BOND)=313.517    E(ANGL)=437.474    |
 | E(IMPR)=126.965    E(VDW )=20.750     E(CDIH)=26.444     E(NOE )=17.583     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1705.019        E(kin)=808.028       temperature=1007.728   |
 | Etotal =896.990    grad(E)=95.177     E(BOND)=313.282    E(ANGL)=405.400    |
 | E(IMPR)=116.730    E(VDW )=19.218     E(CDIH)=29.166     E(NOE )=13.193     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1718.365        E(kin)=799.928       temperature=997.626    |
 | Etotal =918.437    grad(E)=99.028     E(BOND)=307.986    E(ANGL)=392.521    |
 | E(IMPR)=153.361    E(VDW )=19.070     E(CDIH)=21.528     E(NOE )=23.971     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1706.186        E(kin)=839.336       temperature=1046.773   |
 | Etotal =866.850    grad(E)=97.982     E(BOND)=300.574    E(ANGL)=371.730    |
 | E(IMPR)=130.504    E(VDW )=18.148     E(CDIH)=22.749     E(NOE )=23.146     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1680.749        E(kin)=752.286       temperature=938.209    |
 | Etotal =928.463    grad(E)=100.134    E(BOND)=267.847    E(ANGL)=451.261    |
 | E(IMPR)=147.476    E(VDW )=18.339     E(CDIH)=29.720     E(NOE )=13.821     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1695.583        E(kin)=793.090       temperature=989.098    |
 | Etotal =902.493    grad(E)=96.545     E(BOND)=305.605    E(ANGL)=400.584    |
 | E(IMPR)=116.086    E(VDW )=20.572     E(CDIH)=36.663     E(NOE )=22.983     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1691.029        E(kin)=853.821       temperature=1064.838   |
 | Etotal =837.208    grad(E)=95.739     E(BOND)=276.964    E(ANGL)=381.326    |
 | E(IMPR)=110.928    E(VDW )=23.759     E(CDIH)=28.131     E(NOE )=16.100     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1702.329        E(kin)=824.129       temperature=1027.808   |
 | Etotal =878.201    grad(E)=96.690     E(BOND)=294.825    E(ANGL)=410.932    |
 | E(IMPR)=101.502    E(VDW )=24.538     E(CDIH)=29.844     E(NOE )=16.560     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1707.907        E(kin)=818.665       temperature=1020.993   |
 | Etotal =889.242    grad(E)=89.542     E(BOND)=308.932    E(ANGL)=390.925    |
 | E(IMPR)=115.350    E(VDW )=26.493     E(CDIH)=22.877     E(NOE )=24.665     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1704.115        E(kin)=815.309       temperature=1016.808   |
 | Etotal =888.805    grad(E)=98.269     E(BOND)=249.926    E(ANGL)=447.304    |
 | E(IMPR)=134.621    E(VDW )=24.975     E(CDIH)=15.621     E(NOE )=16.358     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1704.514        E(kin)=760.305       temperature=948.210    |
 | Etotal =944.209    grad(E)=104.419    E(BOND)=289.464    E(ANGL)=455.607    |
 | E(IMPR)=144.304    E(VDW )=23.348     E(CDIH)=14.848     E(NOE )=16.638     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1696.822        E(kin)=763.487       temperature=952.179    |
 | Etotal =933.335    grad(E)=100.812    E(BOND)=270.010    E(ANGL)=461.775    |
 | E(IMPR)=147.197    E(VDW )=20.019     E(CDIH)=17.984     E(NOE )=16.350     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1707.295        E(kin)=813.121       temperature=1014.079   |
 | Etotal =894.175    grad(E)=99.114     E(BOND)=304.313    E(ANGL)=419.714    |
 | E(IMPR)=116.484    E(VDW )=17.686     E(CDIH)=16.553     E(NOE )=19.425     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1726.987        E(kin)=860.390       temperature=1073.031   |
 | Etotal =866.597    grad(E)=101.720    E(BOND)=230.658    E(ANGL)=474.674    |
 | E(IMPR)=100.132    E(VDW )=17.633     E(CDIH)=17.685     E(NOE )=25.815     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1707.761        E(kin)=793.501       temperature=989.610    |
 | Etotal =914.260    grad(E)=100.992    E(BOND)=270.847    E(ANGL)=447.098    |
 | E(IMPR)=135.452    E(VDW )=16.948     E(CDIH)=14.885     E(NOE )=29.029     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1710.345        E(kin)=810.150       temperature=1010.375   |
 | Etotal =900.195    grad(E)=98.521     E(BOND)=335.859    E(ANGL)=379.406    |
 | E(IMPR)=114.075    E(VDW )=17.787     E(CDIH)=23.122     E(NOE )=29.946     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1726.985        E(kin)=817.207       temperature=1019.176   |
 | Etotal =909.778    grad(E)=100.824    E(BOND)=250.670    E(ANGL)=466.041    |
 | E(IMPR)=125.462    E(VDW )=17.948     E(CDIH)=32.933     E(NOE )=16.725     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1740.704        E(kin)=746.294       temperature=930.737    |
 | Etotal =994.409    grad(E)=106.581    E(BOND)=326.912    E(ANGL)=458.531    |
 | E(IMPR)=146.385    E(VDW )=18.456     E(CDIH)=26.970     E(NOE )=17.155     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1712.620        E(kin)=866.202       temperature=1080.280   |
 | Etotal =846.418    grad(E)=96.381     E(BOND)=276.766    E(ANGL)=401.982    |
 | E(IMPR)=104.464    E(VDW )=17.839     E(CDIH)=24.449     E(NOE )=20.918     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1685.270        E(kin)=803.046       temperature=1001.515   |
 | Etotal =882.223    grad(E)=94.875     E(BOND)=302.360    E(ANGL)=409.950    |
 | E(IMPR)=114.463    E(VDW )=17.614     E(CDIH)=15.624     E(NOE )=22.213     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1686.940        E(kin)=768.079       temperature=957.906    |
 | Etotal =918.861    grad(E)=98.830     E(BOND)=307.559    E(ANGL)=458.477    |
 | E(IMPR)=111.995    E(VDW )=17.692     E(CDIH)=10.752     E(NOE )=12.385     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1665.212        E(kin)=803.214       temperature=1001.724   |
 | Etotal =861.998    grad(E)=96.195     E(BOND)=269.590    E(ANGL)=434.252    |
 | E(IMPR)=103.388    E(VDW )=15.735     E(CDIH)=14.493     E(NOE )=24.541     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1709.750        E(kin)=760.296       temperature=948.199    |
 | Etotal =949.455    grad(E)=102.996    E(BOND)=314.273    E(ANGL)=450.254    |
 | E(IMPR)=121.850    E(VDW )=16.327     E(CDIH)=17.552     E(NOE )=29.199     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1705.571        E(kin)=798.931       temperature=996.382    |
 | Etotal =906.640    grad(E)=100.117    E(BOND)=293.280    E(ANGL)=435.788    |
 | E(IMPR)=116.672    E(VDW )=16.580     E(CDIH)=12.191     E(NOE )=32.129     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1701.672        E(kin)=772.285       temperature=963.151    |
 | Etotal =929.388    grad(E)=99.449     E(BOND)=354.259    E(ANGL)=415.818    |
 | E(IMPR)=102.271    E(VDW )=17.287     E(CDIH)=14.676     E(NOE )=25.075     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1698.626        E(kin)=808.251       temperature=1008.006   |
 | Etotal =890.375    grad(E)=92.563     E(BOND)=287.370    E(ANGL)=418.276    |
 | E(IMPR)=126.736    E(VDW )=17.386     E(CDIH)=18.514     E(NOE )=22.094     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1735.138        E(kin)=798.544       temperature=995.900    |
 | Etotal =936.594    grad(E)=99.839     E(BOND)=295.806    E(ANGL)=445.684    |
 | E(IMPR)=122.210    E(VDW )=17.806     E(CDIH)=26.753     E(NOE )=28.337     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1715.708        E(kin)=828.415       temperature=1033.153   |
 | Etotal =887.294    grad(E)=101.206    E(BOND)=284.801    E(ANGL)=407.027    |
 | E(IMPR)=140.222    E(VDW )=16.705     E(CDIH)=18.359     E(NOE )=20.180     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1700.142        E(kin)=789.065       temperature=984.078    |
 | Etotal =911.078    grad(E)=101.280    E(BOND)=298.852    E(ANGL)=435.802    |
 | E(IMPR)=122.537    E(VDW )=16.799     E(CDIH)=13.034     E(NOE )=24.053     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1701.291        E(kin)=831.875       temperature=1037.468   |
 | Etotal =869.416    grad(E)=98.768     E(BOND)=286.576    E(ANGL)=398.808    |
 | E(IMPR)=128.308    E(VDW )=17.630     E(CDIH)=14.993     E(NOE )=23.100     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1736.476        E(kin)=788.922       temperature=983.900    |
 | Etotal =947.554    grad(E)=100.723    E(BOND)=312.308    E(ANGL)=436.307    |
 | E(IMPR)=112.804    E(VDW )=18.693     E(CDIH)=26.403     E(NOE )=41.040     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1738.337        E(kin)=871.040       temperature=1086.313   |
 | Etotal =867.297    grad(E)=97.141     E(BOND)=269.253    E(ANGL)=417.440    |
 | E(IMPR)=109.685    E(VDW )=19.347     E(CDIH)=30.963     E(NOE )=20.610     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1720.650        E(kin)=849.428       temperature=1059.359   |
 | Etotal =871.222    grad(E)=98.485     E(BOND)=288.780    E(ANGL)=395.035    |
 | E(IMPR)=112.602    E(VDW )=19.110     E(CDIH)=38.808     E(NOE )=16.887     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1723.600        E(kin)=818.067       temperature=1020.248   |
 | Etotal =905.533    grad(E)=98.038     E(BOND)=297.323    E(ANGL)=412.963    |
 | E(IMPR)=116.752    E(VDW )=19.008     E(CDIH)=36.718     E(NOE )=22.770     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1681.569        E(kin)=796.769       temperature=993.686    |
 | Etotal =884.800    grad(E)=95.616     E(BOND)=287.181    E(ANGL)=418.281    |
 | E(IMPR)=113.282    E(VDW )=17.485     E(CDIH)=23.392     E(NOE )=25.179     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1688.866        E(kin)=806.791       temperature=1006.185   |
 | Etotal =882.075    grad(E)=96.766     E(BOND)=280.931    E(ANGL)=423.114    |
 | E(IMPR)=121.592    E(VDW )=17.207     E(CDIH)=24.004     E(NOE )=15.228     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1697.014        E(kin)=801.084       temperature=999.068    |
 | Etotal =895.930    grad(E)=101.316    E(BOND)=315.462    E(ANGL)=415.107    |
 | E(IMPR)=109.566    E(VDW )=15.385     E(CDIH)=19.899     E(NOE )=20.510     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1685.244        E(kin)=798.605       temperature=995.976    |
 | Etotal =886.639    grad(E)=95.586     E(BOND)=276.902    E(ANGL)=440.559    |
 | E(IMPR)=115.299    E(VDW )=16.167     E(CDIH)=15.593     E(NOE )=22.119     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1688.024        E(kin)=842.381       temperature=1050.572   |
 | Etotal =845.643    grad(E)=91.817     E(BOND)=280.940    E(ANGL)=401.956    |
 | E(IMPR)=96.780     E(VDW )=18.054     E(CDIH)=20.744     E(NOE )=27.168     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1684.815        E(kin)=827.033       temperature=1031.430   |
 | Etotal =857.782    grad(E)=93.086     E(BOND)=291.483    E(ANGL)=403.960    |
 | E(IMPR)=91.528     E(VDW )=19.519     E(CDIH)=21.826     E(NOE )=29.467     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1704.852        E(kin)=812.046       temperature=1012.739   |
 | Etotal =892.806    grad(E)=101.509    E(BOND)=271.141    E(ANGL)=427.974    |
 | E(IMPR)=130.295    E(VDW )=22.278     E(CDIH)=17.982     E(NOE )=23.136     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1703.428        E(kin)=832.714       temperature=1038.515   |
 | Etotal =870.714    grad(E)=94.431     E(BOND)=274.226    E(ANGL)=400.315    |
 | E(IMPR)=127.780    E(VDW )=22.733     E(CDIH)=23.990     E(NOE )=21.671     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1717.394        E(kin)=808.858       temperature=1008.763   |
 | Etotal =908.536    grad(E)=99.071     E(BOND)=272.273    E(ANGL)=446.939    |
 | E(IMPR)=117.921    E(VDW )=23.723     E(CDIH)=22.881     E(NOE )=24.799     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1721.757        E(kin)=812.687       temperature=1013.538   |
 | Etotal =909.070    grad(E)=102.220    E(BOND)=300.037    E(ANGL)=396.373    |
 | E(IMPR)=142.811    E(VDW )=23.029     E(CDIH)=22.003     E(NOE )=24.816     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1701.570        E(kin)=786.319       temperature=980.654    |
 | Etotal =915.251    grad(E)=96.802     E(BOND)=321.193    E(ANGL)=410.042    |
 | E(IMPR)=125.906    E(VDW )=22.357     E(CDIH)=20.528     E(NOE )=15.226     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1711.944        E(kin)=750.320       temperature=935.758    |
 | Etotal =961.624    grad(E)=100.303    E(BOND)=343.929    E(ANGL)=435.467    |
 | E(IMPR)=127.916    E(VDW )=20.197     E(CDIH)=17.753     E(NOE )=16.362     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1698.775        E(kin)=790.677       temperature=986.089    |
 | Etotal =908.098    grad(E)=99.334     E(BOND)=320.608    E(ANGL)=389.016    |
 | E(IMPR)=139.069    E(VDW )=18.318     E(CDIH)=16.784     E(NOE )=24.301     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1701.824        E(kin)=816.145       temperature=1017.851   |
 | Etotal =885.679    grad(E)=96.954     E(BOND)=284.346    E(ANGL)=423.874    |
 | E(IMPR)=113.849    E(VDW )=17.595     E(CDIH)=25.277     E(NOE )=20.738     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1714.909        E(kin)=808.149       temperature=1007.879   |
 | Etotal =906.760    grad(E)=100.482    E(BOND)=345.557    E(ANGL)=387.258    |
 | E(IMPR)=116.690    E(VDW )=17.462     E(CDIH)=23.151     E(NOE )=16.642     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1715.284        E(kin)=782.199       temperature=975.515    |
 | Etotal =933.085    grad(E)=102.117    E(BOND)=312.076    E(ANGL)=422.134    |
 | E(IMPR)=122.490    E(VDW )=19.239     E(CDIH)=28.453     E(NOE )=28.693     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1704.503        E(kin)=788.043       temperature=982.804    |
 | Etotal =916.460    grad(E)=98.454     E(BOND)=276.456    E(ANGL)=427.106    |
 | E(IMPR)=145.292    E(VDW )=21.073     E(CDIH)=24.683     E(NOE )=21.851     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1696.519        E(kin)=761.344       temperature=949.506    |
 | Etotal =935.176    grad(E)=99.675     E(BOND)=342.461    E(ANGL)=418.743    |
 | E(IMPR)=112.068    E(VDW )=21.499     E(CDIH)=16.830     E(NOE )=23.574     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1706.448        E(kin)=782.338       temperature=975.688    |
 | Etotal =924.111    grad(E)=101.747    E(BOND)=309.954    E(ANGL)=418.951    |
 | E(IMPR)=133.302    E(VDW )=20.454     E(CDIH)=22.830     E(NOE )=18.620     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1697.603        E(kin)=783.408       temperature=977.023    |
 | Etotal =914.194    grad(E)=97.292     E(BOND)=305.247    E(ANGL)=438.492    |
 | E(IMPR)=108.544    E(VDW )=19.205     E(CDIH)=20.963     E(NOE )=21.743     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1723.883        E(kin)=744.108       temperature=928.010    |
 | Etotal =979.775    grad(E)=100.808    E(BOND)=313.136    E(ANGL)=476.666    |
 | E(IMPR)=125.048    E(VDW )=17.224     E(CDIH)=24.099     E(NOE )=23.603     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1682.430        E(kin)=770.334       temperature=960.717    |
 | Etotal =912.096    grad(E)=95.117     E(BOND)=290.483    E(ANGL)=431.606    |
 | E(IMPR)=133.584    E(VDW )=16.520     E(CDIH)=22.692     E(NOE )=17.212     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1678.536        E(kin)=838.438       temperature=1045.653   |
 | Etotal =840.098    grad(E)=93.870     E(BOND)=249.619    E(ANGL)=430.885    |
 | E(IMPR)=111.138    E(VDW )=15.984     E(CDIH)=18.782     E(NOE )=13.690     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1694.542        E(kin)=797.258       temperature=994.297    |
 | Etotal =897.283    grad(E)=97.332     E(BOND)=281.852    E(ANGL)=417.337    |
 | E(IMPR)=132.773    E(VDW )=15.551     E(CDIH)=23.639     E(NOE )=26.131     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1691.442        E(kin)=789.192       temperature=984.237    |
 | Etotal =902.249    grad(E)=96.584     E(BOND)=291.519    E(ANGL)=423.533    |
 | E(IMPR)=121.405    E(VDW )=15.877     E(CDIH)=28.974     E(NOE )=20.941     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1701.753        E(kin)=816.440       temperature=1018.219   |
 | Etotal =885.313    grad(E)=96.083     E(BOND)=309.319    E(ANGL)=425.672    |
 | E(IMPR)=99.754     E(VDW )=15.904     E(CDIH)=22.667     E(NOE )=11.997     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1671.972        E(kin)=848.913       temperature=1058.718   |
 | Etotal =823.059    grad(E)=91.838     E(BOND)=277.781    E(ANGL)=385.375    |
 | E(IMPR)=102.832    E(VDW )=14.147     E(CDIH)=21.841     E(NOE )=21.084     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1701.112        E(kin)=831.655       temperature=1037.194   |
 | Etotal =869.457    grad(E)=95.926     E(BOND)=269.756    E(ANGL)=409.123    |
 | E(IMPR)=114.008    E(VDW )=13.930     E(CDIH)=32.221     E(NOE )=30.419     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1707.953        E(kin)=799.227       temperature=996.752    |
 | Etotal =908.726    grad(E)=99.971     E(BOND)=298.594    E(ANGL)=407.833    |
 | E(IMPR)=123.077    E(VDW )=13.836     E(CDIH)=27.084     E(NOE )=38.302     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1699.509        E(kin)=808.357       temperature=1008.138   |
 | Etotal =891.152    grad(E)=95.970     E(BOND)=288.101    E(ANGL)=423.734    |
 | E(IMPR)=112.687    E(VDW )=14.624     E(CDIH)=20.466     E(NOE )=31.541     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1705.430        E(kin)=789.105       temperature=984.128    |
 | Etotal =916.326    grad(E)=96.619     E(BOND)=290.181    E(ANGL)=457.085    |
 | E(IMPR)=107.411    E(VDW )=14.651     E(CDIH)=22.788     E(NOE )=24.209     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1688.841        E(kin)=790.581       temperature=985.968    |
 | Etotal =898.260    grad(E)=97.991     E(BOND)=316.171    E(ANGL)=419.175    |
 | E(IMPR)=105.229    E(VDW )=15.485     E(CDIH)=20.319     E(NOE )=21.882     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1666.683        E(kin)=813.967       temperature=1015.135   |
 | Etotal =852.716    grad(E)=94.117     E(BOND)=293.614    E(ANGL)=382.732    |
 | E(IMPR)=118.239    E(VDW )=14.811     E(CDIH)=15.718     E(NOE )=27.602     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1701.820        E(kin)=772.659       temperature=963.617    |
 | Etotal =929.161    grad(E)=100.460    E(BOND)=341.558    E(ANGL)=430.962    |
 | E(IMPR)=101.943    E(VDW )=15.332     E(CDIH)=19.795     E(NOE )=19.571     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1690.133        E(kin)=799.027       temperature=996.502    |
 | Etotal =891.106    grad(E)=95.737     E(BOND)=318.078    E(ANGL)=427.156    |
 | E(IMPR)=90.392     E(VDW )=15.262     E(CDIH)=17.799     E(NOE )=22.419     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1679.619        E(kin)=776.902       temperature=968.910    |
 | Etotal =902.716    grad(E)=90.980     E(BOND)=300.913    E(ANGL)=436.779    |
 | E(IMPR)=104.510    E(VDW )=16.947     E(CDIH)=18.682     E(NOE )=24.885     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1703.116        E(kin)=820.107       temperature=1022.792   |
 | Etotal =883.009    grad(E)=95.843     E(BOND)=284.972    E(ANGL)=423.808    |
 | E(IMPR)=110.206    E(VDW )=18.539     E(CDIH)=17.939     E(NOE )=27.546     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1721.209        E(kin)=793.391       temperature=989.474    |
 | Etotal =927.818    grad(E)=99.951     E(BOND)=323.626    E(ANGL)=426.658    |
 | E(IMPR)=107.252    E(VDW )=19.615     E(CDIH)=22.533     E(NOE )=28.133     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1710.166        E(kin)=798.678       temperature=996.067    |
 | Etotal =911.489    grad(E)=96.468     E(BOND)=276.167    E(ANGL)=457.825    |
 | E(IMPR)=103.810    E(VDW )=19.075     E(CDIH)=19.224     E(NOE )=35.387     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1699.790        E(kin)=808.248       temperature=1008.002   |
 | Etotal =891.543    grad(E)=95.560     E(BOND)=293.252    E(ANGL)=443.025    |
 | E(IMPR)=94.537     E(VDW )=20.526     E(CDIH)=18.636     E(NOE )=21.566     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1691.426        E(kin)=814.190       temperature=1015.413   |
 | Etotal =877.236    grad(E)=96.194     E(BOND)=282.696    E(ANGL)=420.000    |
 | E(IMPR)=116.682    E(VDW )=19.538     E(CDIH)=18.988     E(NOE )=19.331     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1688.087        E(kin)=791.994       temperature=987.731    |
 | Etotal =896.093    grad(E)=95.417     E(BOND)=302.783    E(ANGL)=422.618    |
 | E(IMPR)=103.597    E(VDW )=19.495     E(CDIH)=18.289     E(NOE )=29.312     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1706.587        E(kin)=829.912       temperature=1035.020   |
 | Etotal =876.675    grad(E)=95.703     E(BOND)=310.375    E(ANGL)=401.785    |
 | E(IMPR)=103.920    E(VDW )=20.190     E(CDIH)=21.146     E(NOE )=19.259     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1709.781        E(kin)=782.411       temperature=975.779    |
 | Etotal =927.370    grad(E)=97.126     E(BOND)=332.210    E(ANGL)=450.214    |
 | E(IMPR)=84.788     E(VDW )=19.084     E(CDIH)=20.682     E(NOE )=20.392     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1696.672        E(kin)=799.073       temperature=996.560    |
 | Etotal =897.599    grad(E)=93.447     E(BOND)=254.847    E(ANGL)=475.619    |
 | E(IMPR)=100.309    E(VDW )=17.693     E(CDIH)=20.275     E(NOE )=28.856     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1721.972        E(kin)=823.987       temperature=1027.631   |
 | Etotal =897.984    grad(E)=96.967     E(BOND)=278.652    E(ANGL)=432.492    |
 | E(IMPR)=121.036    E(VDW )=16.892     E(CDIH)=18.602     E(NOE )=30.312     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1705.793        E(kin)=797.374       temperature=994.441    |
 | Etotal =908.420    grad(E)=100.675    E(BOND)=325.387    E(ANGL)=432.602    |
 | E(IMPR)=90.783     E(VDW )=17.090     E(CDIH)=20.987     E(NOE )=21.570     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1712.237        E(kin)=766.366       temperature=955.769    |
 | Etotal =945.871    grad(E)=100.132    E(BOND)=316.091    E(ANGL)=461.689    |
 | E(IMPR)=114.055    E(VDW )=15.505     E(CDIH)=23.440     E(NOE )=15.091     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1676.365        E(kin)=778.512       temperature=970.917    |
 | Etotal =897.853    grad(E)=91.164     E(BOND)=330.422    E(ANGL)=415.584    |
 | E(IMPR)=99.587     E(VDW )=14.755     E(CDIH)=19.880     E(NOE )=17.625     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1710.798        E(kin)=775.492       temperature=967.151    |
 | Etotal =935.306    grad(E)=97.060     E(BOND)=311.885    E(ANGL)=441.653    |
 | E(IMPR)=126.579    E(VDW )=14.102     E(CDIH)=26.469     E(NOE )=14.617     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1709.249        E(kin)=808.421       temperature=1008.218   |
 | Etotal =900.828    grad(E)=94.496     E(BOND)=314.947    E(ANGL)=434.164    |
 | E(IMPR)=101.955    E(VDW )=15.675     E(CDIH)=27.224     E(NOE )=6.863      |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1724.171        E(kin)=822.115       temperature=1025.296   |
 | Etotal =902.056    grad(E)=96.307     E(BOND)=284.181    E(ANGL)=439.728    |
 | E(IMPR)=121.679    E(VDW )=15.466     E(CDIH)=28.473     E(NOE )=12.529     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1702.327        E(kin)=795.328       temperature=991.889    |
 | Etotal =906.999    grad(E)=98.887     E(BOND)=307.476    E(ANGL)=454.173    |
 | E(IMPR)=82.174     E(VDW )=15.305     E(CDIH)=33.022     E(NOE )=14.849     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1709.359        E(kin)=821.628       temperature=1024.689   |
 | Etotal =887.730    grad(E)=96.776     E(BOND)=283.803    E(ANGL)=436.438    |
 | E(IMPR)=98.882     E(VDW )=15.402     E(CDIH)=33.397     E(NOE )=19.809     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1722.439        E(kin)=836.246       temperature=1042.920   |
 | Etotal =886.193    grad(E)=98.607     E(BOND)=318.444    E(ANGL)=384.224    |
 | E(IMPR)=112.692    E(VDW )=15.963     E(CDIH)=34.249     E(NOE )=20.620     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1752.031        E(kin)=747.432       temperature=932.156    |
 | Etotal =1004.598   grad(E)=103.172    E(BOND)=333.300    E(ANGL)=481.214    |
 | E(IMPR)=113.370    E(VDW )=17.645     E(CDIH)=40.012     E(NOE )=19.056     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1722.453        E(kin)=770.570       temperature=961.012    |
 | Etotal =951.883    grad(E)=99.618     E(BOND)=292.400    E(ANGL)=487.104    |
 | E(IMPR)=102.498    E(VDW )=19.637     E(CDIH)=27.881     E(NOE )=22.364     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1724.779        E(kin)=809.877       temperature=1010.034   |
 | Etotal =914.902    grad(E)=97.348     E(BOND)=320.297    E(ANGL)=433.663    |
 | E(IMPR)=89.399     E(VDW )=21.600     E(CDIH)=34.100     E(NOE )=15.843     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1730.697        E(kin)=795.223       temperature=991.758    |
 | Etotal =935.473    grad(E)=98.639     E(BOND)=310.022    E(ANGL)=440.514    |
 | E(IMPR)=113.134    E(VDW )=22.127     E(CDIH)=35.000     E(NOE )=14.677     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1713.067        E(kin)=819.038       temperature=1021.458   |
 | Etotal =894.030    grad(E)=97.327     E(BOND)=283.635    E(ANGL)=418.863    |
 | E(IMPR)=125.772    E(VDW )=22.406     E(CDIH)=26.198     E(NOE )=17.156     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1710.533        E(kin)=802.251       temperature=1000.523   |
 | Etotal =908.281    grad(E)=99.807     E(BOND)=342.962    E(ANGL)=399.095    |
 | E(IMPR)=97.872     E(VDW )=23.131     E(CDIH)=23.216     E(NOE )=22.006     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1723.150        E(kin)=754.504       temperature=940.976    |
 | Etotal =968.646    grad(E)=100.778    E(BOND)=338.953    E(ANGL)=455.616    |
 | E(IMPR)=105.630    E(VDW )=23.143     E(CDIH)=25.598     E(NOE )=19.706     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1707.729        E(kin)=787.435       temperature=982.045    |
 | Etotal =920.294    grad(E)=97.114     E(BOND)=283.647    E(ANGL)=445.200    |
 | E(IMPR)=118.365    E(VDW )=21.418     E(CDIH)=23.926     E(NOE )=27.738     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1710.300        E(kin)=791.690       temperature=987.352    |
 | Etotal =918.610    grad(E)=97.549     E(BOND)=333.681    E(ANGL)=413.149    |
 | E(IMPR)=98.614     E(VDW )=20.611     E(CDIH)=23.345     E(NOE )=29.210     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1716.295        E(kin)=788.022       temperature=982.777    |
 | Etotal =928.273    grad(E)=95.677     E(BOND)=338.775    E(ANGL)=409.087    |
 | E(IMPR)=115.623    E(VDW )=20.525     E(CDIH)=27.166     E(NOE )=17.098     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2874.526        E(kin)=784.471       temperature=978.349    |
 | Etotal =2090.055   grad(E)=123.667    E(BOND)=355.057    E(ANGL)=428.476    |
 | E(IMPR)=92.018     E(VDW )=14.712     E(CDIH)=1183.656   E(NOE )=16.136     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1499.568        E(kin)=746.179       temperature=930.593    |
 | Etotal =753.389    grad(E)=81.037     E(BOND)=191.937    E(ANGL)=355.840    |
 | E(IMPR)=98.380     E(VDW )=6.409      E(CDIH)=56.690     E(NOE )=44.134     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.979572     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1501.511        E(kin)=746.179       temperature=930.593    |
 | Etotal =755.332    grad(E)=81.039     E(BOND)=191.937    E(ANGL)=355.840    |
 | E(IMPR)=98.380     E(VDW )=8.352      E(CDIH)=56.690     E(NOE )=44.134     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1482.967        E(kin)=699.291       temperature=872.117    |
 | Etotal =783.676    grad(E)=76.685     E(BOND)=207.555    E(ANGL)=344.603    |
 | E(IMPR)=91.514     E(VDW )=23.725     E(CDIH)=45.070     E(NOE )=71.208     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969019     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1491.361        E(kin)=699.291       temperature=872.117    |
 | Etotal =792.070    grad(E)=76.685     E(BOND)=207.555    E(ANGL)=344.603    |
 | E(IMPR)=91.514     E(VDW )=32.119     E(CDIH)=45.070     E(NOE )=71.208     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1441.392        E(kin)=671.797       temperature=837.828    |
 | Etotal =769.595    grad(E)=76.476     E(BOND)=189.017    E(ANGL)=348.594    |
 | E(IMPR)=77.812     E(VDW )=27.731     E(CDIH)=54.725     E(NOE )=71.717     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.985680     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1451.011        E(kin)=671.797       temperature=837.828    |
 | Etotal =779.215    grad(E)=76.477     E(BOND)=189.017    E(ANGL)=348.594    |
 | E(IMPR)=77.812     E(VDW )=37.350     E(CDIH)=54.725     E(NOE )=71.717     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1369.131        E(kin)=673.511       temperature=839.966    |
 | Etotal =695.620    grad(E)=76.725     E(BOND)=190.054    E(ANGL)=296.466    |
 | E(IMPR)=82.857     E(VDW )=24.515     E(CDIH)=22.338     E(NOE )=79.388     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04996     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1377.303        E(kin)=673.511       temperature=839.966    |
 | Etotal =703.792    grad(E)=76.725     E(BOND)=190.054    E(ANGL)=296.466    |
 | E(IMPR)=82.857     E(VDW )=32.687     E(CDIH)=22.338     E(NOE )=79.388     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1283.013        E(kin)=613.655       temperature=765.317    |
 | Etotal =669.358    grad(E)=74.903     E(BOND)=190.212    E(ANGL)=301.484    |
 | E(IMPR)=65.721     E(VDW )=19.821     E(CDIH)=41.011     E(NOE )=51.110     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02042     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1288.983        E(kin)=613.655       temperature=765.317    |
 | Etotal =675.328    grad(E)=74.904     E(BOND)=190.212    E(ANGL)=301.484    |
 | E(IMPR)=65.721     E(VDW )=25.790     E(CDIH)=41.011     E(NOE )=51.110     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1197.322        E(kin)=565.230       temperature=704.924    |
 | Etotal =632.092    grad(E)=74.224     E(BOND)=181.625    E(ANGL)=275.880    |
 | E(IMPR)=59.625     E(VDW )=23.712     E(CDIH)=15.694     E(NOE )=75.557     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00703     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1204.377        E(kin)=565.230       temperature=704.924    |
 | Etotal =639.147    grad(E)=74.230     E(BOND)=181.625    E(ANGL)=275.880    |
 | E(IMPR)=59.625     E(VDW )=30.766     E(CDIH)=15.694     E(NOE )=75.557     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1129.509        E(kin)=532.628       temperature=664.265    |
 | Etotal =596.880    grad(E)=73.125     E(BOND)=164.452    E(ANGL)=240.724    |
 | E(IMPR)=61.222     E(VDW )=31.087     E(CDIH)=23.981     E(NOE )=75.415     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02195     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1138.752        E(kin)=532.628       temperature=664.265    |
 | Etotal =606.123    grad(E)=73.127     E(BOND)=164.452    E(ANGL)=240.724    |
 | E(IMPR)=61.222     E(VDW )=40.330     E(CDIH)=23.981     E(NOE )=75.415     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1081.605        E(kin)=476.372       temperature=594.104    |
 | Etotal =605.233    grad(E)=69.287     E(BOND)=161.830    E(ANGL)=258.948    |
 | E(IMPR)=70.928     E(VDW )=31.731     E(CDIH)=27.470     E(NOE )=54.326     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990174     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1090.694        E(kin)=476.372       temperature=594.104    |
 | Etotal =614.323    grad(E)=69.298     E(BOND)=161.830    E(ANGL)=258.948    |
 | E(IMPR)=70.928     E(VDW )=40.821     E(CDIH)=27.470     E(NOE )=54.326     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=978.853         E(kin)=407.918       temperature=508.732    |
 | Etotal =570.935    grad(E)=70.149     E(BOND)=151.420    E(ANGL)=229.840    |
 | E(IMPR)=72.880     E(VDW )=26.321     E(CDIH)=39.214     E(NOE )=51.260     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.924968     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=985.267         E(kin)=407.918       temperature=508.732    |
 | Etotal =577.349    grad(E)=70.151     E(BOND)=151.420    E(ANGL)=229.840    |
 | E(IMPR)=72.880     E(VDW )=32.736     E(CDIH)=39.214     E(NOE )=51.260     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=933.798         E(kin)=410.223       temperature=511.607    |
 | Etotal =523.575    grad(E)=66.814     E(BOND)=134.364    E(ANGL)=207.223    |
 | E(IMPR)=58.188     E(VDW )=26.289     E(CDIH)=31.393     E(NOE )=66.118     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02321     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=939.149         E(kin)=410.223       temperature=511.607    |
 | Etotal =528.926    grad(E)=66.837     E(BOND)=134.364    E(ANGL)=207.223    |
 | E(IMPR)=58.188     E(VDW )=31.639     E(CDIH)=31.393     E(NOE )=66.118     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=822.519         E(kin)=339.697       temperature=423.652    |
 | Etotal =482.821    grad(E)=62.073     E(BOND)=137.743    E(ANGL)=202.116    |
 | E(IMPR)=44.444     E(VDW )=33.544     E(CDIH)=17.048     E(NOE )=47.926     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.941448     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=830.017         E(kin)=339.697       temperature=423.652    |
 | Etotal =490.320    grad(E)=62.105     E(BOND)=137.743    E(ANGL)=202.116    |
 | E(IMPR)=44.444     E(VDW )=41.042     E(CDIH)=17.048     E(NOE )=47.926     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=725.628         E(kin)=313.494       temperature=390.973    |
 | Etotal =412.134    grad(E)=57.392     E(BOND)=117.931    E(ANGL)=154.761    |
 | E(IMPR)=39.561     E(VDW )=25.886     E(CDIH)=11.716     E(NOE )=62.277     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977432     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=730.200         E(kin)=313.494       temperature=390.973    |
 | Etotal =416.706    grad(E)=57.423     E(BOND)=117.931    E(ANGL)=154.761    |
 | E(IMPR)=39.561     E(VDW )=30.458     E(CDIH)=11.716     E(NOE )=62.277     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=668.962         E(kin)=260.288       temperature=324.616    |
 | Etotal =408.675    grad(E)=54.624     E(BOND)=93.514     E(ANGL)=176.277    |
 | E(IMPR)=39.212     E(VDW )=24.706     E(CDIH)=17.105     E(NOE )=57.861     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.927475     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=672.598         E(kin)=260.288       temperature=324.616    |
 | Etotal =412.311    grad(E)=54.627     E(BOND)=93.514     E(ANGL)=176.277    |
 | E(IMPR)=39.212     E(VDW )=28.342     E(CDIH)=17.105     E(NOE )=57.861     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=589.732         E(kin)=228.165       temperature=284.555    |
 | Etotal =361.567    grad(E)=52.111     E(BOND)=99.375     E(ANGL)=131.482    |
 | E(IMPR)=28.742     E(VDW )=24.663     E(CDIH)=13.914     E(NOE )=63.391     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.948518     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=592.054         E(kin)=228.165       temperature=284.555    |
 | Etotal =363.889    grad(E)=52.113     E(BOND)=99.375     E(ANGL)=131.482    |
 | E(IMPR)=28.742     E(VDW )=26.985     E(CDIH)=13.914     E(NOE )=63.391     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=510.440         E(kin)=198.268       temperature=247.269    |
 | Etotal =312.172    grad(E)=45.208     E(BOND)=73.012     E(ANGL)=117.569    |
 | E(IMPR)=31.173     E(VDW )=17.492     E(CDIH)=13.049     E(NOE )=59.876     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989078     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=511.915         E(kin)=198.268       temperature=247.269    |
 | Etotal =313.646    grad(E)=45.209     E(BOND)=73.012     E(ANGL)=117.569    |
 | E(IMPR)=31.173     E(VDW )=18.967     E(CDIH)=13.049     E(NOE )=59.876     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=421.687         E(kin)=169.794       temperature=211.758    |
 | Etotal =251.893    grad(E)=42.143     E(BOND)=58.537     E(ANGL)=86.017     |
 | E(IMPR)=23.456     E(VDW )=8.869      E(CDIH)=15.388     E(NOE )=59.626     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05879     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=421.427         E(kin)=169.794       temperature=211.758    |
 | Etotal =251.633    grad(E)=42.136     E(BOND)=58.537     E(ANGL)=86.017     |
 | E(IMPR)=23.456     E(VDW )=8.609      E(CDIH)=15.388     E(NOE )=59.626     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=344.041         E(kin)=122.372       temperature=152.616    |
 | Etotal =221.669    grad(E)=37.914     E(BOND)=43.951     E(ANGL)=76.037     |
 | E(IMPR)=20.504     E(VDW )=7.387      E(CDIH)=13.722     E(NOE )=60.068     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01744     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=343.066         E(kin)=122.372       temperature=152.616    |
 | Etotal =220.693    grad(E)=37.902     E(BOND)=43.951     E(ANGL)=76.037     |
 | E(IMPR)=20.504     E(VDW )=6.411      E(CDIH)=13.722     E(NOE )=60.068     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=263.710         E(kin)=81.253        temperature=101.334    |
 | Etotal =182.457    grad(E)=31.741     E(BOND)=35.377     E(ANGL)=51.689     |
 | E(IMPR)=16.164     E(VDW )=4.856      E(CDIH)=9.637      E(NOE )=64.735     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01334     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =133.337    grad(E)=3.472      E(BOND)=5.247      E(ANGL)=21.739     |
 | E(IMPR)=4.776      E(VDW )=28.367     E(CDIH)=9.024      E(NOE )=64.184     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.444    grad(E)=2.084      E(BOND)=4.411      E(ANGL)=20.704     |
 | E(IMPR)=3.438      E(VDW )=25.345     E(CDIH)=9.020      E(NOE )=63.526     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.780    grad(E)=1.525      E(BOND)=4.289      E(ANGL)=20.519     |
 | E(IMPR)=3.164      E(VDW )=23.685     E(CDIH)=9.341      E(NOE )=62.782     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.624    grad(E)=1.907      E(BOND)=4.165      E(ANGL)=20.336     |
 | E(IMPR)=3.450      E(VDW )=22.005     E(CDIH)=9.168      E(NOE )=62.499     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.854    grad(E)=1.455      E(BOND)=4.096      E(ANGL)=19.804     |
 | E(IMPR)=3.352      E(VDW )=21.246     E(CDIH)=8.985      E(NOE )=62.371     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.112    grad(E)=1.018      E(BOND)=4.016      E(ANGL)=19.645     |
 | E(IMPR)=3.444      E(VDW )=20.011     E(CDIH)=9.567      E(NOE )=61.429     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.826    grad(E)=1.325      E(BOND)=3.857      E(ANGL)=19.733     |
 | E(IMPR)=3.457      E(VDW )=18.814     E(CDIH)=10.705     E(NOE )=60.259     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.498    grad(E)=1.154      E(BOND)=3.615      E(ANGL)=19.219     |
 | E(IMPR)=3.476      E(VDW )=18.030     E(CDIH)=11.101     E(NOE )=60.057     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.324    grad(E)=1.355      E(BOND)=3.778      E(ANGL)=19.138     |
 | E(IMPR)=3.720      E(VDW )=17.082     E(CDIH)=11.203     E(NOE )=59.402     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.042    grad(E)=1.522      E(BOND)=3.810      E(ANGL)=18.883     |
 | E(IMPR)=3.799      E(VDW )=15.833     E(CDIH)=11.531     E(NOE )=59.186     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.303    grad(E)=0.919      E(BOND)=3.746      E(ANGL)=18.669     |
 | E(IMPR)=3.837      E(VDW )=16.050     E(CDIH)=11.570     E(NOE )=58.431     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.750    grad(E)=0.712      E(BOND)=3.691      E(ANGL)=18.635     |
 | E(IMPR)=3.527      E(VDW )=15.959     E(CDIH)=11.817     E(NOE )=58.121     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.206    grad(E)=0.702      E(BOND)=3.700      E(ANGL)=18.415     |
 | E(IMPR)=3.468      E(VDW )=15.704     E(CDIH)=11.334     E(NOE )=58.586     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.687    grad(E)=0.728      E(BOND)=3.627      E(ANGL)=18.108     |
 | E(IMPR)=3.452      E(VDW )=15.406     E(CDIH)=10.679     E(NOE )=59.415     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0001 -----------------------
 | Etotal =110.332    grad(E)=0.619      E(BOND)=3.659      E(ANGL)=18.126     |
 | E(IMPR)=3.414      E(VDW )=15.492     E(CDIH)=10.733     E(NOE )=58.909     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.050    grad(E)=0.391      E(BOND)=3.690      E(ANGL)=18.090     |
 | E(IMPR)=3.409      E(VDW )=15.494     E(CDIH)=10.896     E(NOE )=58.472     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.917    grad(E)=0.448      E(BOND)=3.668      E(ANGL)=18.122     |
 | E(IMPR)=3.375      E(VDW )=15.282     E(CDIH)=10.795     E(NOE )=58.676     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.794    grad(E)=0.296      E(BOND)=3.557      E(ANGL)=17.929     |
 | E(IMPR)=3.288      E(VDW )=15.239     E(CDIH)=10.674     E(NOE )=59.107     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.699    grad(E)=0.330      E(BOND)=3.593      E(ANGL)=17.872     |
 | E(IMPR)=3.236      E(VDW )=15.385     E(CDIH)=10.525     E(NOE )=59.087     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.583    grad(E)=0.418      E(BOND)=3.493      E(ANGL)=17.885     |
 | E(IMPR)=3.256      E(VDW )=15.501     E(CDIH)=10.363     E(NOE )=59.086     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.455    grad(E)=0.468      E(BOND)=3.369      E(ANGL)=18.023     |
 | E(IMPR)=3.242      E(VDW )=15.325     E(CDIH)=10.342     E(NOE )=59.154     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.274    grad(E)=0.476      E(BOND)=3.392      E(ANGL)=18.087     |
 | E(IMPR)=3.284      E(VDW )=15.226     E(CDIH)=10.387     E(NOE )=58.898     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.105    grad(E)=0.415      E(BOND)=3.361      E(ANGL)=18.013     |
 | E(IMPR)=3.303      E(VDW )=15.317     E(CDIH)=10.565     E(NOE )=58.546     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.002    grad(E)=0.324      E(BOND)=3.374      E(ANGL)=17.984     |
 | E(IMPR)=3.231      E(VDW )=15.342     E(CDIH)=10.740     E(NOE )=58.331     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.916    grad(E)=0.323      E(BOND)=3.447      E(ANGL)=17.943     |
 | E(IMPR)=3.320      E(VDW )=15.348     E(CDIH)=10.981     E(NOE )=57.877     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.823    grad(E)=0.376      E(BOND)=3.600      E(ANGL)=18.017     |
 | E(IMPR)=3.365      E(VDW )=15.259     E(CDIH)=11.259     E(NOE )=57.323     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.746    grad(E)=0.285      E(BOND)=3.677      E(ANGL)=18.042     |
 | E(IMPR)=3.360      E(VDW )=15.252     E(CDIH)=11.273     E(NOE )=57.142     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.690    grad(E)=0.184      E(BOND)=3.584      E(ANGL)=17.996     |
 | E(IMPR)=3.331      E(VDW )=15.261     E(CDIH)=11.287     E(NOE )=57.232     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.638    grad(E)=0.257      E(BOND)=3.578      E(ANGL)=17.851     |
 | E(IMPR)=3.298      E(VDW )=15.347     E(CDIH)=11.332     E(NOE )=57.232     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.579    grad(E)=0.267      E(BOND)=3.637      E(ANGL)=17.809     |
 | E(IMPR)=3.260      E(VDW )=15.248     E(CDIH)=11.364     E(NOE )=57.261     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.537    grad(E)=0.211      E(BOND)=3.626      E(ANGL)=17.794     |
 | E(IMPR)=3.267      E(VDW )=15.174     E(CDIH)=11.330     E(NOE )=57.345     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.497    grad(E)=0.265      E(BOND)=3.629      E(ANGL)=17.731     |
 | E(IMPR)=3.246      E(VDW )=15.114     E(CDIH)=11.308     E(NOE )=57.468     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.472    grad(E)=0.170      E(BOND)=3.624      E(ANGL)=17.799     |
 | E(IMPR)=3.250      E(VDW )=15.104     E(CDIH)=11.380     E(NOE )=57.315     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.445    grad(E)=0.209      E(BOND)=3.598      E(ANGL)=17.828     |
 | E(IMPR)=3.279      E(VDW )=15.128     E(CDIH)=11.460     E(NOE )=57.152     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.397    grad(E)=0.221      E(BOND)=3.585      E(ANGL)=17.829     |
 | E(IMPR)=3.299      E(VDW )=15.099     E(CDIH)=11.306     E(NOE )=57.279     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.345    grad(E)=0.282      E(BOND)=3.564      E(ANGL)=17.782     |
 | E(IMPR)=3.334      E(VDW )=15.021     E(CDIH)=11.274     E(NOE )=57.370     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.302    grad(E)=0.207      E(BOND)=3.532      E(ANGL)=17.835     |
 | E(IMPR)=3.323      E(VDW )=14.949     E(CDIH)=11.310     E(NOE )=57.355     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.275    grad(E)=0.175      E(BOND)=3.496      E(ANGL)=17.889     |
 | E(IMPR)=3.259      E(VDW )=14.941     E(CDIH)=11.276     E(NOE )=57.414     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.250    grad(E)=0.155      E(BOND)=3.480      E(ANGL)=17.861     |
 | E(IMPR)=3.266      E(VDW )=14.930     E(CDIH)=11.237     E(NOE )=57.475     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.222    grad(E)=0.175      E(BOND)=3.490      E(ANGL)=17.819     |
 | E(IMPR)=3.283      E(VDW )=14.941     E(CDIH)=11.207     E(NOE )=57.482     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.084 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.084  E(NOE)=  41.704

 NOEPRI: RMS diff. =   0.084,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.084,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.838568E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.370  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.695
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.994  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.768
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.769
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.76851     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.358214E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.486
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.485670     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.388
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.388225     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_56.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_56.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    57.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  782870535.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.04183      0.30131     -0.08341
         ang. mom. [amu A/ps]  :  -3956.16346 -44133.98582   5942.74284
         kin. ener. [Kcal/mol] :      3.19846
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1605.170        E(kin)=825.641       temperature=1029.694   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1970.693        E(kin)=806.705       temperature=1006.077   |
 | Etotal =1163.988   grad(E)=62.174     E(BOND)=231.113    E(ANGL)=403.687    |
 | E(IMPR)=67.750     E(VDW )=11.036     E(CDIH)=135.966    E(NOE )=314.435    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1861.097        E(kin)=851.948       temperature=1062.503   |
 | Etotal =1009.148   grad(E)=57.512     E(BOND)=202.033    E(ANGL)=361.183    |
 | E(IMPR)=75.808     E(VDW )=11.459     E(CDIH)=103.218    E(NOE )=255.448    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1795.583        E(kin)=850.657       temperature=1060.893   |
 | Etotal =944.926    grad(E)=56.589     E(BOND)=207.485    E(ANGL)=336.884    |
 | E(IMPR)=82.065     E(VDW )=13.697     E(CDIH)=94.260     E(NOE )=210.534    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1775.507        E(kin)=805.167       temperature=1004.160   |
 | Etotal =970.340    grad(E)=60.801     E(BOND)=189.298    E(ANGL)=403.470    |
 | E(IMPR)=89.109     E(VDW )=16.360     E(CDIH)=105.532    E(NOE )=166.572    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1774.698        E(kin)=791.223       temperature=986.770    |
 | Etotal =983.474    grad(E)=60.583     E(BOND)=260.296    E(ANGL)=346.521    |
 | E(IMPR)=101.238    E(VDW )=13.408     E(CDIH)=96.710     E(NOE )=165.301    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1715.911        E(kin)=808.343       temperature=1008.121   |
 | Etotal =907.568    grad(E)=58.769     E(BOND)=217.354    E(ANGL)=332.546    |
 | E(IMPR)=94.496     E(VDW )=14.944     E(CDIH)=87.635     E(NOE )=160.592    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1685.146        E(kin)=793.682       temperature=989.837    |
 | Etotal =891.464    grad(E)=58.828     E(BOND)=220.454    E(ANGL)=331.700    |
 | E(IMPR)=95.447     E(VDW )=14.206     E(CDIH)=102.317    E(NOE )=127.339    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1669.135        E(kin)=817.108       temperature=1019.051   |
 | Etotal =852.027    grad(E)=56.782     E(BOND)=215.569    E(ANGL)=327.124    |
 | E(IMPR)=60.319     E(VDW )=14.501     E(CDIH)=97.358     E(NOE )=137.156    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1627.006        E(kin)=821.193       temperature=1024.146   |
 | Etotal =805.813    grad(E)=56.855     E(BOND)=188.949    E(ANGL)=302.062    |
 | E(IMPR)=82.475     E(VDW )=14.513     E(CDIH)=65.566     E(NOE )=152.249    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1656.657        E(kin)=771.004       temperature=961.553    |
 | Etotal =885.653    grad(E)=58.713     E(BOND)=209.764    E(ANGL)=343.680    |
 | E(IMPR)=99.549     E(VDW )=13.650     E(CDIH)=82.788     E(NOE )=136.223    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1665.179        E(kin)=759.930       temperature=947.743    |
 | Etotal =905.249    grad(E)=59.547     E(BOND)=219.116    E(ANGL)=351.016    |
 | E(IMPR)=83.574     E(VDW )=12.179     E(CDIH)=89.844     E(NOE )=149.520    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1636.159        E(kin)=784.408       temperature=978.270    |
 | Etotal =851.751    grad(E)=57.511     E(BOND)=197.826    E(ANGL)=348.837    |
 | E(IMPR)=83.254     E(VDW )=12.702     E(CDIH)=94.908     E(NOE )=114.224    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1588.444        E(kin)=775.605       temperature=967.292    |
 | Etotal =812.839    grad(E)=58.157     E(BOND)=201.024    E(ANGL)=380.747    |
 | E(IMPR)=107.223    E(VDW )=12.323     E(CDIH)=69.701     E(NOE )=41.822     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1568.530        E(kin)=796.785       temperature=993.707    |
 | Etotal =771.744    grad(E)=56.543     E(BOND)=231.338    E(ANGL)=360.937    |
 | E(IMPR)=89.520     E(VDW )=14.115     E(CDIH)=40.643     E(NOE )=35.192     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1571.082        E(kin)=787.529       temperature=982.163    |
 | Etotal =783.553    grad(E)=57.109     E(BOND)=197.567    E(ANGL)=405.281    |
 | E(IMPR)=65.789     E(VDW )=16.094     E(CDIH)=51.544     E(NOE )=47.278     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1495.186        E(kin)=834.504       temperature=1040.747   |
 | Etotal =660.683    grad(E)=54.690     E(BOND)=194.920    E(ANGL)=299.295    |
 | E(IMPR)=78.024     E(VDW )=15.059     E(CDIH)=39.030     E(NOE )=34.355     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1500.646        E(kin)=764.059       temperature=952.892    |
 | Etotal =736.587    grad(E)=57.485     E(BOND)=208.961    E(ANGL)=371.528    |
 | E(IMPR)=63.036     E(VDW )=15.168     E(CDIH)=42.268     E(NOE )=35.625     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1549.467        E(kin)=789.170       temperature=984.209    |
 | Etotal =760.297    grad(E)=57.680     E(BOND)=205.155    E(ANGL)=353.985    |
 | E(IMPR)=77.388     E(VDW )=14.684     E(CDIH)=69.526     E(NOE )=39.558     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1567.708        E(kin)=833.062       temperature=1038.949   |
 | Etotal =734.646    grad(E)=57.533     E(BOND)=202.433    E(ANGL)=304.482    |
 | E(IMPR)=70.032     E(VDW )=18.712     E(CDIH)=114.275    E(NOE )=24.712     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1585.885        E(kin)=790.964       temperature=986.447    |
 | Etotal =794.921    grad(E)=57.580     E(BOND)=223.676    E(ANGL)=322.690    |
 | E(IMPR)=111.124    E(VDW )=24.322     E(CDIH)=92.420     E(NOE )=20.689     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1595.843        E(kin)=796.485       temperature=993.332    |
 | Etotal =799.359    grad(E)=58.222     E(BOND)=217.754    E(ANGL)=347.174    |
 | E(IMPR)=88.891     E(VDW )=29.881     E(CDIH)=92.940     E(NOE )=22.717     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1611.160        E(kin)=795.718       temperature=992.375    |
 | Etotal =815.443    grad(E)=58.303     E(BOND)=212.539    E(ANGL)=372.301    |
 | E(IMPR)=88.055     E(VDW )=31.371     E(CDIH)=93.367     E(NOE )=17.809     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1574.105        E(kin)=861.728       temperature=1074.700   |
 | Etotal =712.377    grad(E)=57.260     E(BOND)=195.033    E(ANGL)=298.709    |
 | E(IMPR)=88.035     E(VDW )=28.929     E(CDIH)=70.063     E(NOE )=31.610     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1597.189        E(kin)=810.646       temperature=1010.993   |
 | Etotal =786.542    grad(E)=60.023     E(BOND)=194.447    E(ANGL)=367.376    |
 | E(IMPR)=97.208     E(VDW )=24.649     E(CDIH)=76.145     E(NOE )=26.717     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1583.521        E(kin)=849.730       temperature=1059.737   |
 | Etotal =733.790    grad(E)=56.555     E(BOND)=190.128    E(ANGL)=307.225    |
 | E(IMPR)=110.690    E(VDW )=23.984     E(CDIH)=65.265     E(NOE )=36.498     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1614.846        E(kin)=834.225       temperature=1040.399   |
 | Etotal =780.621    grad(E)=56.174     E(BOND)=211.598    E(ANGL)=317.286    |
 | E(IMPR)=75.974     E(VDW )=22.627     E(CDIH)=112.152    E(NOE )=40.984     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1610.083        E(kin)=810.083       temperature=1010.291   |
 | Etotal =800.000    grad(E)=58.793     E(BOND)=212.990    E(ANGL)=385.671    |
 | E(IMPR)=68.838     E(VDW )=22.071     E(CDIH)=80.477     E(NOE )=29.955     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1533.621        E(kin)=811.307       temperature=1011.817   |
 | Etotal =722.314    grad(E)=55.293     E(BOND)=198.105    E(ANGL)=318.670    |
 | E(IMPR)=94.010     E(VDW )=20.656     E(CDIH)=64.471     E(NOE )=26.403     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1559.356        E(kin)=801.628       temperature=999.746    |
 | Etotal =757.728    grad(E)=59.863     E(BOND)=215.697    E(ANGL)=345.219    |
 | E(IMPR)=100.261    E(VDW )=18.995     E(CDIH)=53.849     E(NOE )=23.708     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1544.081        E(kin)=831.901       temperature=1037.501   |
 | Etotal =712.180    grad(E)=56.483     E(BOND)=214.574    E(ANGL)=309.812    |
 | E(IMPR)=106.735    E(VDW )=21.123     E(CDIH)=45.943     E(NOE )=13.993     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1550.104        E(kin)=788.693       temperature=983.614    |
 | Etotal =761.411    grad(E)=59.303     E(BOND)=229.788    E(ANGL)=348.648    |
 | E(IMPR)=78.533     E(VDW )=19.896     E(CDIH)=64.127     E(NOE )=20.418     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1558.750        E(kin)=816.406       temperature=1018.177   |
 | Etotal =742.344    grad(E)=54.939     E(BOND)=197.759    E(ANGL)=352.255    |
 | E(IMPR)=71.987     E(VDW )=20.635     E(CDIH)=67.569     E(NOE )=32.139     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1572.829        E(kin)=790.493       temperature=985.859    |
 | Etotal =782.336    grad(E)=61.544     E(BOND)=237.112    E(ANGL)=368.778    |
 | E(IMPR)=77.681     E(VDW )=22.294     E(CDIH)=61.582     E(NOE )=14.890     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1567.905        E(kin)=801.470       temperature=999.548    |
 | Etotal =766.435    grad(E)=59.613     E(BOND)=222.386    E(ANGL)=349.241    |
 | E(IMPR)=95.661     E(VDW )=24.758     E(CDIH)=51.806     E(NOE )=22.584     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1564.783        E(kin)=798.385       temperature=995.701    |
 | Etotal =766.398    grad(E)=59.876     E(BOND)=228.050    E(ANGL)=342.280    |
 | E(IMPR)=81.089     E(VDW )=28.920     E(CDIH)=60.562     E(NOE )=25.498     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1569.751        E(kin)=812.989       temperature=1013.914   |
 | Etotal =756.763    grad(E)=61.564     E(BOND)=240.541    E(ANGL)=330.688    |
 | E(IMPR)=86.672     E(VDW )=32.819     E(CDIH)=52.095     E(NOE )=13.950     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1587.444        E(kin)=829.876       temperature=1034.975   |
 | Etotal =757.569    grad(E)=57.121     E(BOND)=201.035    E(ANGL)=349.867    |
 | E(IMPR)=82.725     E(VDW )=40.593     E(CDIH)=57.520     E(NOE )=25.829     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1607.939        E(kin)=802.724       temperature=1001.113   |
 | Etotal =805.215    grad(E)=59.460     E(BOND)=239.428    E(ANGL)=349.449    |
 | E(IMPR)=89.981     E(VDW )=45.695     E(CDIH)=57.481     E(NOE )=23.182     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1609.429        E(kin)=808.833       temperature=1008.732   |
 | Etotal =800.597    grad(E)=60.866     E(BOND)=212.526    E(ANGL)=387.719    |
 | E(IMPR)=80.726     E(VDW )=51.385     E(CDIH)=57.769     E(NOE )=10.471     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1636.428        E(kin)=819.391       temperature=1021.899   |
 | Etotal =817.037    grad(E)=64.328     E(BOND)=254.068    E(ANGL)=348.898    |
 | E(IMPR)=79.991     E(VDW )=54.413     E(CDIH)=68.159     E(NOE )=11.508     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1637.037        E(kin)=791.596       temperature=987.235    |
 | Etotal =845.441    grad(E)=60.592     E(BOND)=250.875    E(ANGL)=368.296    |
 | E(IMPR)=79.211     E(VDW )=55.504     E(CDIH)=75.899     E(NOE )=15.656     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1632.646        E(kin)=813.721       temperature=1014.827   |
 | Etotal =818.925    grad(E)=60.872     E(BOND)=230.229    E(ANGL)=372.263    |
 | E(IMPR)=81.090     E(VDW )=56.688     E(CDIH)=52.775     E(NOE )=25.880     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1633.369        E(kin)=827.884       temperature=1032.491   |
 | Etotal =805.485    grad(E)=60.649     E(BOND)=212.171    E(ANGL)=366.556    |
 | E(IMPR)=89.731     E(VDW )=57.798     E(CDIH)=63.259     E(NOE )=15.970     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1625.546        E(kin)=784.992       temperature=978.999    |
 | Etotal =840.554    grad(E)=63.924     E(BOND)=256.822    E(ANGL)=362.690    |
 | E(IMPR)=77.848     E(VDW )=56.748     E(CDIH)=72.034     E(NOE )=14.411     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1619.803        E(kin)=847.269       temperature=1056.667   |
 | Etotal =772.535    grad(E)=56.712     E(BOND)=208.372    E(ANGL)=350.527    |
 | E(IMPR)=80.007     E(VDW )=53.484     E(CDIH)=63.169     E(NOE )=16.976     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1638.930        E(kin)=801.859       temperature=1000.034   |
 | Etotal =837.071    grad(E)=61.399     E(BOND)=215.643    E(ANGL)=393.575    |
 | E(IMPR)=82.817     E(VDW )=51.733     E(CDIH)=75.080     E(NOE )=18.223     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1633.620        E(kin)=792.006       temperature=987.746    |
 | Etotal =841.615    grad(E)=64.864     E(BOND)=213.922    E(ANGL)=407.021    |
 | E(IMPR)=76.075     E(VDW )=50.538     E(CDIH)=62.151     E(NOE )=31.907     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1606.621        E(kin)=778.449       temperature=970.839    |
 | Etotal =828.172    grad(E)=64.269     E(BOND)=241.896    E(ANGL)=382.981    |
 | E(IMPR)=81.863     E(VDW )=48.797     E(CDIH)=57.359     E(NOE )=15.276     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1602.260        E(kin)=804.352       temperature=1003.143   |
 | Etotal =797.909    grad(E)=62.232     E(BOND)=226.115    E(ANGL)=360.394    |
 | E(IMPR)=84.332     E(VDW )=46.943     E(CDIH)=54.181     E(NOE )=25.945     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1610.483        E(kin)=810.394       temperature=1010.679   |
 | Etotal =800.089    grad(E)=65.318     E(BOND)=252.029    E(ANGL)=327.198    |
 | E(IMPR)=101.829    E(VDW )=40.969     E(CDIH)=49.907     E(NOE )=28.156     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1586.464        E(kin)=797.381       temperature=994.449    |
 | Etotal =789.083    grad(E)=61.095     E(BOND)=220.696    E(ANGL)=367.528    |
 | E(IMPR)=92.487     E(VDW )=38.685     E(CDIH)=51.284     E(NOE )=18.402     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1619.641        E(kin)=831.237       temperature=1036.673   |
 | Etotal =788.404    grad(E)=64.249     E(BOND)=250.730    E(ANGL)=343.311    |
 | E(IMPR)=83.059     E(VDW )=38.572     E(CDIH)=53.963     E(NOE )=18.768     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1610.399        E(kin)=748.782       temperature=933.839    |
 | Etotal =861.617    grad(E)=65.622     E(BOND)=292.546    E(ANGL)=342.260    |
 | E(IMPR)=107.915    E(VDW )=37.603     E(CDIH)=45.659     E(NOE )=35.634     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1607.079        E(kin)=820.776       temperature=1023.626   |
 | Etotal =786.303    grad(E)=62.853     E(BOND)=247.306    E(ANGL)=347.679    |
 | E(IMPR)=82.691     E(VDW )=37.723     E(CDIH)=36.795     E(NOE )=34.110     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1641.103        E(kin)=810.704       temperature=1011.065   |
 | Etotal =830.400    grad(E)=65.589     E(BOND)=276.027    E(ANGL)=356.350    |
 | E(IMPR)=90.693     E(VDW )=42.882     E(CDIH)=31.163     E(NOE )=33.285     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1587.461        E(kin)=808.032       temperature=1007.733   |
 | Etotal =779.429    grad(E)=62.124     E(BOND)=236.129    E(ANGL)=356.264    |
 | E(IMPR)=72.079     E(VDW )=44.103     E(CDIH)=38.924     E(NOE )=31.930     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1632.302        E(kin)=797.893       temperature=995.088    |
 | Etotal =834.410    grad(E)=65.756     E(BOND)=280.821    E(ANGL)=337.445    |
 | E(IMPR)=100.577    E(VDW )=46.298     E(CDIH)=49.857     E(NOE )=19.412     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1619.405        E(kin)=767.275       temperature=956.903    |
 | Etotal =852.130    grad(E)=64.572     E(BOND)=265.709    E(ANGL)=371.909    |
 | E(IMPR)=105.685    E(VDW )=46.242     E(CDIH)=51.990     E(NOE )=10.595     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1598.404        E(kin)=867.410       temperature=1081.785   |
 | Etotal =730.995    grad(E)=55.804     E(BOND)=200.542    E(ANGL)=335.271    |
 | E(IMPR)=83.572     E(VDW )=38.467     E(CDIH)=54.827     E(NOE )=18.316     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1617.429        E(kin)=787.455       temperature=982.071    |
 | Etotal =829.973    grad(E)=65.281     E(BOND)=265.419    E(ANGL)=365.419    |
 | E(IMPR)=80.343     E(VDW )=31.403     E(CDIH)=61.584     E(NOE )=25.805     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1599.828        E(kin)=788.596       temperature=983.493    |
 | Etotal =811.232    grad(E)=63.338     E(BOND)=237.184    E(ANGL)=365.769    |
 | E(IMPR)=99.419     E(VDW )=26.012     E(CDIH)=61.056     E(NOE )=21.793     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1611.982        E(kin)=774.451       temperature=965.852    |
 | Etotal =837.531    grad(E)=63.628     E(BOND)=260.262    E(ANGL)=376.361    |
 | E(IMPR)=83.223     E(VDW )=23.161     E(CDIH)=64.569     E(NOE )=29.955     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1604.582        E(kin)=815.557       temperature=1017.117   |
 | Etotal =789.025    grad(E)=61.611     E(BOND)=227.558    E(ANGL)=371.511    |
 | E(IMPR)=75.665     E(VDW )=22.181     E(CDIH)=71.197     E(NOE )=20.914     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1595.043        E(kin)=807.988       temperature=1007.679   |
 | Etotal =787.054    grad(E)=61.592     E(BOND)=230.029    E(ANGL)=366.053    |
 | E(IMPR)=68.433     E(VDW )=20.457     E(CDIH)=72.835     E(NOE )=29.248     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1630.391        E(kin)=803.902       temperature=1002.582   |
 | Etotal =826.489    grad(E)=61.478     E(BOND)=258.187    E(ANGL)=365.525    |
 | E(IMPR)=78.228     E(VDW )=21.180     E(CDIH)=73.308     E(NOE )=30.060     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1647.225        E(kin)=782.930       temperature=976.426    |
 | Etotal =864.296    grad(E)=67.371     E(BOND)=286.182    E(ANGL)=382.833    |
 | E(IMPR)=77.124     E(VDW )=19.868     E(CDIH)=66.246     E(NOE )=32.043     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1624.607        E(kin)=798.987       temperature=996.453    |
 | Etotal =825.620    grad(E)=64.596     E(BOND)=293.942    E(ANGL)=360.607    |
 | E(IMPR)=71.516     E(VDW )=18.688     E(CDIH)=54.167     E(NOE )=26.700     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1577.598        E(kin)=844.214       temperature=1052.857   |
 | Etotal =733.384    grad(E)=60.571     E(BOND)=237.529    E(ANGL)=344.234    |
 | E(IMPR)=66.094     E(VDW )=18.170     E(CDIH)=49.888     E(NOE )=17.470     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1585.282        E(kin)=826.660       temperature=1030.965   |
 | Etotal =758.621    grad(E)=60.929     E(BOND)=239.986    E(ANGL)=324.839    |
 | E(IMPR)=93.840     E(VDW )=19.328     E(CDIH)=59.637     E(NOE )=20.991     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1603.061        E(kin)=817.790       temperature=1019.902   |
 | Etotal =785.271    grad(E)=60.361     E(BOND)=219.740    E(ANGL)=371.071    |
 | E(IMPR)=92.541     E(VDW )=21.758     E(CDIH)=50.949     E(NOE )=29.212     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1612.265        E(kin)=804.881       temperature=1003.803   |
 | Etotal =807.383    grad(E)=63.654     E(BOND)=232.200    E(ANGL)=381.441    |
 | E(IMPR)=97.075     E(VDW )=25.391     E(CDIH)=51.879     E(NOE )=19.398     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1623.935        E(kin)=760.767       temperature=948.786    |
 | Etotal =863.168    grad(E)=67.754     E(BOND)=286.872    E(ANGL)=409.165    |
 | E(IMPR)=70.425     E(VDW )=26.278     E(CDIH)=48.483     E(NOE )=21.946     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1621.767        E(kin)=811.020       temperature=1011.459   |
 | Etotal =810.747    grad(E)=63.783     E(BOND)=262.928    E(ANGL)=378.147    |
 | E(IMPR)=68.742     E(VDW )=26.996     E(CDIH)=45.687     E(NOE )=28.247     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1621.296        E(kin)=793.919       temperature=990.132    |
 | Etotal =827.377    grad(E)=65.872     E(BOND)=274.699    E(ANGL)=375.437    |
 | E(IMPR)=79.798     E(VDW )=25.178     E(CDIH)=49.901     E(NOE )=22.364     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1644.007        E(kin)=821.436       temperature=1024.449   |
 | Etotal =822.571    grad(E)=65.510     E(BOND)=251.605    E(ANGL)=407.819    |
 | E(IMPR)=63.249     E(VDW )=26.158     E(CDIH)=55.937     E(NOE )=17.802     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1636.839        E(kin)=781.570       temperature=974.731    |
 | Etotal =855.269    grad(E)=65.825     E(BOND)=279.977    E(ANGL)=383.382    |
 | E(IMPR)=75.623     E(VDW )=28.047     E(CDIH)=48.087     E(NOE )=40.154     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1648.385        E(kin)=801.969       temperature=1000.172   |
 | Etotal =846.416    grad(E)=67.846     E(BOND)=260.335    E(ANGL)=379.247    |
 | E(IMPR)=100.844    E(VDW )=28.761     E(CDIH)=39.658     E(NOE )=37.570     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1655.208        E(kin)=801.429       temperature=999.498    |
 | Etotal =853.779    grad(E)=68.344     E(BOND)=290.940    E(ANGL)=382.572    |
 | E(IMPR)=100.839    E(VDW )=28.229     E(CDIH)=34.688     E(NOE )=16.511     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1624.373        E(kin)=778.166       temperature=970.486    |
 | Etotal =846.207    grad(E)=67.769     E(BOND)=261.858    E(ANGL)=391.223    |
 | E(IMPR)=107.145    E(VDW )=24.572     E(CDIH)=39.617     E(NOE )=21.792     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1670.789        E(kin)=798.104       temperature=995.351    |
 | Etotal =872.685    grad(E)=65.413     E(BOND)=262.238    E(ANGL)=374.861    |
 | E(IMPR)=129.426    E(VDW )=22.544     E(CDIH)=51.089     E(NOE )=32.528     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1640.030        E(kin)=811.842       temperature=1012.485   |
 | Etotal =828.188    grad(E)=66.186     E(BOND)=267.696    E(ANGL)=368.589    |
 | E(IMPR)=116.151    E(VDW )=24.460     E(CDIH)=31.995     E(NOE )=19.296     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1611.472        E(kin)=785.194       temperature=979.250    |
 | Etotal =826.278    grad(E)=69.180     E(BOND)=264.311    E(ANGL)=394.673    |
 | E(IMPR)=94.900     E(VDW )=25.256     E(CDIH)=26.833     E(NOE )=20.305     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1625.180        E(kin)=835.170       temperature=1041.577   |
 | Etotal =790.010    grad(E)=63.715     E(BOND)=261.849    E(ANGL)=353.635    |
 | E(IMPR)=76.205     E(VDW )=28.331     E(CDIH)=35.385     E(NOE )=34.605     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1595.860        E(kin)=844.812       temperature=1053.603   |
 | Etotal =751.048    grad(E)=66.857     E(BOND)=258.316    E(ANGL)=322.456    |
 | E(IMPR)=73.640     E(VDW )=30.164     E(CDIH)=50.889     E(NOE )=15.584     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1617.178        E(kin)=809.658       temperature=1009.761   |
 | Etotal =807.520    grad(E)=65.655     E(BOND)=248.633    E(ANGL)=394.684    |
 | E(IMPR)=70.639     E(VDW )=29.316     E(CDIH)=45.744     E(NOE )=18.505     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1600.184        E(kin)=779.728       temperature=972.434    |
 | Etotal =820.456    grad(E)=66.207     E(BOND)=265.135    E(ANGL)=373.126    |
 | E(IMPR)=82.318     E(VDW )=28.172     E(CDIH)=41.080     E(NOE )=30.624     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1590.822        E(kin)=796.455       temperature=993.295    |
 | Etotal =794.367    grad(E)=65.191     E(BOND)=256.430    E(ANGL)=372.959    |
 | E(IMPR)=66.349     E(VDW )=26.430     E(CDIH)=39.373     E(NOE )=32.826     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1557.460        E(kin)=838.988       temperature=1046.339   |
 | Etotal =718.473    grad(E)=60.842     E(BOND)=225.795    E(ANGL)=343.684    |
 | E(IMPR)=67.734     E(VDW )=22.985     E(CDIH)=31.760     E(NOE )=26.515     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1563.791        E(kin)=757.100       temperature=944.213    |
 | Etotal =806.691    grad(E)=66.764     E(BOND)=268.224    E(ANGL)=385.778    |
 | E(IMPR)=72.246     E(VDW )=24.040     E(CDIH)=31.176     E(NOE )=25.228     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1580.213        E(kin)=792.080       temperature=987.838    |
 | Etotal =788.133    grad(E)=66.980     E(BOND)=256.800    E(ANGL)=371.126    |
 | E(IMPR)=85.459     E(VDW )=25.012     E(CDIH)=35.803     E(NOE )=13.934     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1582.239        E(kin)=812.504       temperature=1013.310   |
 | Etotal =769.736    grad(E)=64.841     E(BOND)=241.298    E(ANGL)=365.516    |
 | E(IMPR)=87.520     E(VDW )=23.770     E(CDIH)=34.847     E(NOE )=16.786     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1583.436        E(kin)=849.645       temperature=1059.631   |
 | Etotal =733.791    grad(E)=63.052     E(BOND)=226.092    E(ANGL)=387.714    |
 | E(IMPR)=59.476     E(VDW )=22.747     E(CDIH)=27.978     E(NOE )=9.784      |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1547.551        E(kin)=817.827       temperature=1019.948   |
 | Etotal =729.725    grad(E)=64.029     E(BOND)=246.093    E(ANGL)=359.167    |
 | E(IMPR)=59.819     E(VDW )=21.218     E(CDIH)=24.063     E(NOE )=19.363     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1551.052        E(kin)=800.954       temperature=998.906    |
 | Etotal =750.098    grad(E)=67.466     E(BOND)=269.907    E(ANGL)=354.274    |
 | E(IMPR)=78.504     E(VDW )=18.632     E(CDIH)=16.240     E(NOE )=12.541     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1539.089        E(kin)=777.305       temperature=969.412    |
 | Etotal =761.784    grad(E)=66.464     E(BOND)=251.722    E(ANGL)=400.892    |
 | E(IMPR)=47.586     E(VDW )=17.312     E(CDIH)=16.131     E(NOE )=28.141     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1560.476        E(kin)=820.097       temperature=1022.780   |
 | Etotal =740.379    grad(E)=66.735     E(BOND)=287.920    E(ANGL)=328.610    |
 | E(IMPR)=69.553     E(VDW )=16.832     E(CDIH)=19.988     E(NOE )=17.475     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1566.554        E(kin)=800.683       temperature=998.568    |
 | Etotal =765.871    grad(E)=64.893     E(BOND)=260.647    E(ANGL)=367.435    |
 | E(IMPR)=74.197     E(VDW )=18.752     E(CDIH)=33.830     E(NOE )=11.009     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1572.537        E(kin)=791.855       temperature=987.558    |
 | Etotal =780.681    grad(E)=66.063     E(BOND)=262.776    E(ANGL)=385.763    |
 | E(IMPR)=63.819     E(VDW )=19.333     E(CDIH)=28.068     E(NOE )=20.923     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1567.720        E(kin)=785.338       temperature=979.430    |
 | Etotal =782.382    grad(E)=68.506     E(BOND)=268.214    E(ANGL)=391.250    |
 | E(IMPR)=60.967     E(VDW )=19.999     E(CDIH)=22.992     E(NOE )=18.960     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1559.215        E(kin)=768.723       temperature=958.709    |
 | Etotal =790.492    grad(E)=67.022     E(BOND)=273.663    E(ANGL)=371.670    |
 | E(IMPR)=78.705     E(VDW )=20.808     E(CDIH)=22.737     E(NOE )=22.909     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1575.742        E(kin)=803.235       temperature=1001.750   |
 | Etotal =772.507    grad(E)=65.323     E(BOND)=262.557    E(ANGL)=371.121    |
 | E(IMPR)=75.374     E(VDW )=20.147     E(CDIH)=21.087     E(NOE )=22.222     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1587.891        E(kin)=795.713       temperature=992.369    |
 | Etotal =792.178    grad(E)=68.714     E(BOND)=301.330    E(ANGL)=362.387    |
 | E(IMPR)=72.956     E(VDW )=19.465     E(CDIH)=19.928     E(NOE )=16.111     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1531.230        E(kin)=766.060       temperature=955.387    |
 | Etotal =765.170    grad(E)=66.282     E(BOND)=273.783    E(ANGL)=343.228    |
 | E(IMPR)=91.136     E(VDW )=17.070     E(CDIH)=24.422     E(NOE )=15.532     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1544.861        E(kin)=791.482       temperature=987.092    |
 | Etotal =753.379    grad(E)=64.845     E(BOND)=274.940    E(ANGL)=332.187    |
 | E(IMPR)=82.656     E(VDW )=18.405     E(CDIH)=24.075     E(NOE )=21.117     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1557.022        E(kin)=823.448       temperature=1026.959   |
 | Etotal =733.574    grad(E)=64.284     E(BOND)=218.697    E(ANGL)=384.218    |
 | E(IMPR)=70.234     E(VDW )=19.594     E(CDIH)=26.539     E(NOE )=14.291     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1565.261        E(kin)=794.441       temperature=990.783    |
 | Etotal =770.821    grad(E)=69.072     E(BOND)=269.153    E(ANGL)=362.415    |
 | E(IMPR)=79.745     E(VDW )=22.043     E(CDIH)=28.909     E(NOE )=8.554      |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1564.904        E(kin)=807.414       temperature=1006.962   |
 | Etotal =757.490    grad(E)=66.012     E(BOND)=245.113    E(ANGL)=336.001    |
 | E(IMPR)=103.245    E(VDW )=23.121     E(CDIH)=31.899     E(NOE )=18.112     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1561.376        E(kin)=777.443       temperature=969.584    |
 | Etotal =783.934    grad(E)=65.490     E(BOND)=244.286    E(ANGL)=397.904    |
 | E(IMPR)=85.778     E(VDW )=25.645     E(CDIH)=21.088     E(NOE )=9.232      |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1566.049        E(kin)=833.766       temperature=1039.827   |
 | Etotal =732.283    grad(E)=64.568     E(BOND)=266.868    E(ANGL)=318.611    |
 | E(IMPR)=92.755     E(VDW )=26.723     E(CDIH)=12.317     E(NOE )=15.009     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1545.775        E(kin)=788.929       temperature=983.908    |
 | Etotal =756.846    grad(E)=64.089     E(BOND)=278.115    E(ANGL)=341.306    |
 | E(IMPR)=79.578     E(VDW )=27.190     E(CDIH)=19.840     E(NOE )=10.817     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1548.760        E(kin)=765.875       temperature=955.157    |
 | Etotal =782.885    grad(E)=67.535     E(BOND)=274.229    E(ANGL)=369.470    |
 | E(IMPR)=77.842     E(VDW )=28.821     E(CDIH)=19.998     E(NOE )=12.525     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1573.806        E(kin)=800.465       temperature=998.295    |
 | Etotal =773.341    grad(E)=66.393     E(BOND)=258.197    E(ANGL)=357.987    |
 | E(IMPR)=83.245     E(VDW )=30.311     E(CDIH)=21.523     E(NOE )=22.077     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1593.316        E(kin)=835.601       temperature=1042.116   |
 | Etotal =757.715    grad(E)=64.645     E(BOND)=270.406    E(ANGL)=309.675    |
 | E(IMPR)=96.327     E(VDW )=32.812     E(CDIH)=21.944     E(NOE )=26.552     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1565.098        E(kin)=801.192       temperature=999.202    |
 | Etotal =763.906    grad(E)=64.953     E(BOND)=233.949    E(ANGL)=382.648    |
 | E(IMPR)=71.514     E(VDW )=32.197     E(CDIH)=22.896     E(NOE )=20.703     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1591.020        E(kin)=773.481       temperature=964.643    |
 | Etotal =817.539    grad(E)=69.945     E(BOND)=309.259    E(ANGL)=368.396    |
 | E(IMPR)=67.473     E(VDW )=31.600     E(CDIH)=26.320     E(NOE )=14.492     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1569.342        E(kin)=790.733       temperature=986.159    |
 | Etotal =778.608    grad(E)=64.437     E(BOND)=267.750    E(ANGL)=344.057    |
 | E(IMPR)=101.349    E(VDW )=31.333     E(CDIH)=20.570     E(NOE )=13.550     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1576.255        E(kin)=799.934       temperature=997.634    |
 | Etotal =776.320    grad(E)=65.166     E(BOND)=263.249    E(ANGL)=349.267    |
 | E(IMPR)=96.873     E(VDW )=28.798     E(CDIH)=18.944     E(NOE )=19.188     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1577.219        E(kin)=812.429       temperature=1013.217   |
 | Etotal =764.790    grad(E)=67.238     E(BOND)=267.883    E(ANGL)=331.402    |
 | E(IMPR)=95.373     E(VDW )=27.309     E(CDIH)=31.684     E(NOE )=11.139     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1571.552        E(kin)=802.184       temperature=1000.440   |
 | Etotal =769.368    grad(E)=66.678     E(BOND)=272.429    E(ANGL)=339.653    |
 | E(IMPR)=91.168     E(VDW )=23.996     E(CDIH)=31.415     E(NOE )=10.708     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1569.616        E(kin)=782.116       temperature=975.412    |
 | Etotal =787.500    grad(E)=65.629     E(BOND)=280.875    E(ANGL)=354.626    |
 | E(IMPR)=90.825     E(VDW )=21.069     E(CDIH)=27.620     E(NOE )=12.485     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1563.422        E(kin)=820.636       temperature=1023.451   |
 | Etotal =742.786    grad(E)=64.136     E(BOND)=249.718    E(ANGL)=339.668    |
 | E(IMPR)=79.525     E(VDW )=19.323     E(CDIH)=36.317     E(NOE )=18.236     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1576.297        E(kin)=795.318       temperature=991.877    |
 | Etotal =780.979    grad(E)=64.884     E(BOND)=257.019    E(ANGL)=378.194    |
 | E(IMPR)=79.492     E(VDW )=19.005     E(CDIH)=31.627     E(NOE )=15.641     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1558.232        E(kin)=846.297       temperature=1055.455   |
 | Etotal =711.935    grad(E)=61.640     E(BOND)=227.978    E(ANGL)=348.559    |
 | E(IMPR)=71.382     E(VDW )=18.208     E(CDIH)=26.537     E(NOE )=19.270     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1601.637        E(kin)=803.996       temperature=1002.699   |
 | Etotal =797.641    grad(E)=66.764     E(BOND)=272.283    E(ANGL)=371.853    |
 | E(IMPR)=70.438     E(VDW )=17.459     E(CDIH)=29.318     E(NOE )=36.290     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1606.395        E(kin)=778.822       temperature=971.304    |
 | Etotal =827.572    grad(E)=67.912     E(BOND)=283.802    E(ANGL)=382.977    |
 | E(IMPR)=91.464     E(VDW )=18.501     E(CDIH)=27.842     E(NOE )=22.987     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1580.348        E(kin)=804.591       temperature=1003.442   |
 | Etotal =775.757    grad(E)=67.763     E(BOND)=296.758    E(ANGL)=332.642    |
 | E(IMPR)=70.986     E(VDW )=19.686     E(CDIH)=30.865     E(NOE )=24.819     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1600.838        E(kin)=768.395       temperature=958.300    |
 | Etotal =832.443    grad(E)=70.511     E(BOND)=260.313    E(ANGL)=404.656    |
 | E(IMPR)=90.338     E(VDW )=23.006     E(CDIH)=39.006     E(NOE )=15.124     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1588.870        E(kin)=770.144       temperature=960.481    |
 | Etotal =818.726    grad(E)=68.355     E(BOND)=283.800    E(ANGL)=393.213    |
 | E(IMPR)=67.420     E(VDW )=26.173     E(CDIH)=36.826     E(NOE )=11.293     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1567.874        E(kin)=824.236       temperature=1027.942   |
 | Etotal =743.638    grad(E)=66.627     E(BOND)=240.154    E(ANGL)=366.368    |
 | E(IMPR)=67.959     E(VDW )=26.552     E(CDIH)=30.681     E(NOE )=11.923     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1577.269        E(kin)=809.649       temperature=1009.750   |
 | Etotal =767.620    grad(E)=66.276     E(BOND)=272.005    E(ANGL)=357.374    |
 | E(IMPR)=72.649     E(VDW )=26.944     E(CDIH)=24.871     E(NOE )=13.777     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1578.716        E(kin)=816.892       temperature=1018.782   |
 | Etotal =761.824    grad(E)=64.485     E(BOND)=241.783    E(ANGL)=383.990    |
 | E(IMPR)=74.691     E(VDW )=28.166     E(CDIH)=18.580     E(NOE )=14.613     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1567.779        E(kin)=795.286       temperature=991.837    |
 | Etotal =772.493    grad(E)=67.753     E(BOND)=267.118    E(ANGL)=368.479    |
 | E(IMPR)=83.448     E(VDW )=26.800     E(CDIH)=18.207     E(NOE )=8.441      |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1585.793        E(kin)=774.913       temperature=966.428    |
 | Etotal =810.880    grad(E)=69.438     E(BOND)=271.760    E(ANGL)=405.256    |
 | E(IMPR)=76.461     E(VDW )=24.295     E(CDIH)=20.426     E(NOE )=12.683     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1570.877        E(kin)=850.936       temperature=1061.241   |
 | Etotal =719.941    grad(E)=63.597     E(BOND)=262.782    E(ANGL)=337.841    |
 | E(IMPR)=67.402     E(VDW )=22.898     E(CDIH)=15.955     E(NOE )=13.063     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1530.477        E(kin)=797.635       temperature=994.766    |
 | Etotal =732.842    grad(E)=67.693     E(BOND)=276.057    E(ANGL)=348.023    |
 | E(IMPR)=63.349     E(VDW )=20.382     E(CDIH)=17.355     E(NOE )=7.675      |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1574.852        E(kin)=814.828       temperature=1016.208   |
 | Etotal =760.025    grad(E)=69.702     E(BOND)=287.545    E(ANGL)=321.728    |
 | E(IMPR)=93.026     E(VDW )=16.802     E(CDIH)=24.258     E(NOE )=16.665     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1569.676        E(kin)=811.325       temperature=1011.840   |
 | Etotal =758.351    grad(E)=64.519     E(BOND)=246.153    E(ANGL)=374.380    |
 | E(IMPR)=73.056     E(VDW )=15.334     E(CDIH)=35.273     E(NOE )=14.155     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1547.288        E(kin)=819.590       temperature=1022.148   |
 | Etotal =727.698    grad(E)=64.392     E(BOND)=274.767    E(ANGL)=326.065    |
 | E(IMPR)=78.086     E(VDW )=13.032     E(CDIH)=26.938     E(NOE )=8.811      |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1558.315        E(kin)=793.834       temperature=990.026    |
 | Etotal =764.481    grad(E)=70.301     E(BOND)=307.559    E(ANGL)=349.826    |
 | E(IMPR)=60.583     E(VDW )=13.055     E(CDIH)=20.592     E(NOE )=12.866     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1585.029        E(kin)=843.372       temperature=1051.807   |
 | Etotal =741.657    grad(E)=64.761     E(BOND)=243.484    E(ANGL)=366.206    |
 | E(IMPR)=69.820     E(VDW )=14.033     E(CDIH)=23.198     E(NOE )=24.916     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1600.030        E(kin)=788.708       temperature=983.633    |
 | Etotal =811.321    grad(E)=67.604     E(BOND)=265.794    E(ANGL)=400.419    |
 | E(IMPR)=84.364     E(VDW )=14.403     E(CDIH)=28.759     E(NOE )=17.583     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1595.704        E(kin)=822.172       temperature=1025.367   |
 | Etotal =773.532    grad(E)=69.543     E(BOND)=295.466    E(ANGL)=353.256    |
 | E(IMPR)=57.338     E(VDW )=16.814     E(CDIH)=36.733     E(NOE )=13.926     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1614.410        E(kin)=813.717       temperature=1014.823   |
 | Etotal =800.693    grad(E)=69.767     E(BOND)=276.059    E(ANGL)=365.875    |
 | E(IMPR)=80.788     E(VDW )=18.201     E(CDIH)=39.047     E(NOE )=20.723     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1624.412        E(kin)=830.701       temperature=1036.004   |
 | Etotal =793.711    grad(E)=68.720     E(BOND)=294.118    E(ANGL)=337.088    |
 | E(IMPR)=81.900     E(VDW )=20.266     E(CDIH)=42.471     E(NOE )=17.869     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1605.437        E(kin)=831.092       temperature=1036.493   |
 | Etotal =774.345    grad(E)=68.468     E(BOND)=295.824    E(ANGL)=331.281    |
 | E(IMPR)=64.723     E(VDW )=22.326     E(CDIH)=34.088     E(NOE )=26.103     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1604.356        E(kin)=816.064       temperature=1017.750   |
 | Etotal =788.291    grad(E)=67.716     E(BOND)=286.003    E(ANGL)=350.957    |
 | E(IMPR)=72.793     E(VDW )=23.160     E(CDIH)=33.369     E(NOE )=22.010     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1619.781        E(kin)=759.075       temperature=946.677    |
 | Etotal =860.706    grad(E)=73.160     E(BOND)=319.487    E(ANGL)=382.990    |
 | E(IMPR)=68.576     E(VDW )=24.402     E(CDIH)=36.776     E(NOE )=28.475     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1613.375        E(kin)=795.530       temperature=992.141    |
 | Etotal =817.845    grad(E)=69.967     E(BOND)=300.361    E(ANGL)=378.813    |
 | E(IMPR)=66.577     E(VDW )=23.904     E(CDIH)=32.752     E(NOE )=15.439     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1586.051        E(kin)=818.633       temperature=1020.954   |
 | Etotal =767.418    grad(E)=69.480     E(BOND)=269.361    E(ANGL)=352.264    |
 | E(IMPR)=78.000     E(VDW )=22.598     E(CDIH)=25.159     E(NOE )=20.035     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1594.590        E(kin)=790.979       temperature=986.466    |
 | Etotal =803.610    grad(E)=67.855     E(BOND)=284.012    E(ANGL)=351.594    |
 | E(IMPR)=87.833     E(VDW )=22.591     E(CDIH)=27.026     E(NOE )=30.554     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1595.052        E(kin)=810.184       temperature=1010.417   |
 | Etotal =784.868    grad(E)=71.519     E(BOND)=292.552    E(ANGL)=339.732    |
 | E(IMPR)=77.483     E(VDW )=21.838     E(CDIH)=31.987     E(NOE )=21.277     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1566.040        E(kin)=829.449       temperature=1034.443   |
 | Etotal =736.590    grad(E)=68.739     E(BOND)=286.773    E(ANGL)=322.110    |
 | E(IMPR)=64.633     E(VDW )=21.829     E(CDIH)=18.972     E(NOE )=22.273     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1559.073        E(kin)=802.560       temperature=1000.908   |
 | Etotal =756.513    grad(E)=67.360     E(BOND)=267.670    E(ANGL)=356.165    |
 | E(IMPR)=73.141     E(VDW )=22.446     E(CDIH)=21.475     E(NOE )=15.615     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1598.216        E(kin)=786.342       temperature=980.682    |
 | Etotal =811.874    grad(E)=70.361     E(BOND)=318.845    E(ANGL)=362.090    |
 | E(IMPR)=62.420     E(VDW )=22.319     E(CDIH)=23.714     E(NOE )=22.486     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1591.601        E(kin)=798.143       temperature=995.400    |
 | Etotal =793.457    grad(E)=67.001     E(BOND)=285.019    E(ANGL)=371.340    |
 | E(IMPR)=72.098     E(VDW )=23.893     E(CDIH)=26.584     E(NOE )=14.523     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1559.904        E(kin)=811.317       temperature=1011.830   |
 | Etotal =748.587    grad(E)=65.944     E(BOND)=248.767    E(ANGL)=368.330    |
 | E(IMPR)=71.295     E(VDW )=21.531     E(CDIH)=21.643     E(NOE )=17.021     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1572.009        E(kin)=813.564       temperature=1014.632   |
 | Etotal =758.444    grad(E)=67.692     E(BOND)=269.021    E(ANGL)=351.794    |
 | E(IMPR)=78.171     E(VDW )=20.668     E(CDIH)=19.604     E(NOE )=19.185     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1579.406        E(kin)=803.663       temperature=1002.284   |
 | Etotal =775.744    grad(E)=65.932     E(BOND)=249.137    E(ANGL)=390.813    |
 | E(IMPR)=69.477     E(VDW )=18.640     E(CDIH)=31.651     E(NOE )=16.025     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1590.061        E(kin)=785.179       temperature=979.232    |
 | Etotal =804.882    grad(E)=69.516     E(BOND)=289.088    E(ANGL)=360.218    |
 | E(IMPR)=77.120     E(VDW )=20.246     E(CDIH)=37.177     E(NOE )=21.034     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1568.080        E(kin)=827.878       temperature=1032.483   |
 | Etotal =740.202    grad(E)=64.613     E(BOND)=232.958    E(ANGL)=359.792    |
 | E(IMPR)=80.414     E(VDW )=22.649     E(CDIH)=33.301     E(NOE )=11.088     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1578.141        E(kin)=790.356       temperature=985.689    |
 | Etotal =787.785    grad(E)=67.527     E(BOND)=254.796    E(ANGL)=364.756    |
 | E(IMPR)=93.905     E(VDW )=26.056     E(CDIH)=29.301     E(NOE )=18.970     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1571.004        E(kin)=796.114       temperature=992.869    |
 | Etotal =774.891    grad(E)=66.854     E(BOND)=284.386    E(ANGL)=343.440    |
 | E(IMPR)=80.072     E(VDW )=26.842     E(CDIH)=17.548     E(NOE )=22.604     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1595.429        E(kin)=829.638       temperature=1034.679   |
 | Etotal =765.790    grad(E)=67.873     E(BOND)=256.206    E(ANGL)=361.621    |
 | E(IMPR)=88.835     E(VDW )=26.687     E(CDIH)=23.199     E(NOE )=9.243      |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1579.152        E(kin)=817.064       temperature=1018.997   |
 | Etotal =762.088    grad(E)=66.261     E(BOND)=259.059    E(ANGL)=339.271    |
 | E(IMPR)=96.902     E(VDW )=26.635     E(CDIH)=27.531     E(NOE )=12.689     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1596.639        E(kin)=823.292       temperature=1026.765   |
 | Etotal =773.347    grad(E)=66.933     E(BOND)=269.072    E(ANGL)=360.484    |
 | E(IMPR)=74.431     E(VDW )=27.475     E(CDIH)=25.388     E(NOE )=16.497     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1612.530        E(kin)=855.650       temperature=1067.120   |
 | Etotal =756.880    grad(E)=64.720     E(BOND)=263.801    E(ANGL)=347.687    |
 | E(IMPR)=80.554     E(VDW )=27.548     E(CDIH)=22.453     E(NOE )=14.835     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1587.248        E(kin)=785.839       temperature=980.055    |
 | Etotal =801.410    grad(E)=68.943     E(BOND)=266.344    E(ANGL)=370.632    |
 | E(IMPR)=83.748     E(VDW )=26.265     E(CDIH)=21.766     E(NOE )=32.653     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1611.770        E(kin)=828.899       temperature=1033.757   |
 | Etotal =782.871    grad(E)=69.823     E(BOND)=293.664    E(ANGL)=348.471    |
 | E(IMPR)=70.541     E(VDW )=26.175     E(CDIH)=21.697     E(NOE )=22.323     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1604.148        E(kin)=753.939       temperature=940.270    |
 | Etotal =850.210    grad(E)=70.087     E(BOND)=292.839    E(ANGL)=394.075    |
 | E(IMPR)=92.732     E(VDW )=25.351     E(CDIH)=21.451     E(NOE )=23.762     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1616.784        E(kin)=778.848       temperature=971.337    |
 | Etotal =837.936    grad(E)=70.661     E(BOND)=316.021    E(ANGL)=372.279    |
 | E(IMPR)=86.151     E(VDW )=27.148     E(CDIH)=20.916     E(NOE )=15.421     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1598.719        E(kin)=777.803       temperature=970.033    |
 | Etotal =820.916    grad(E)=70.443     E(BOND)=298.797    E(ANGL)=352.562    |
 | E(IMPR)=95.903     E(VDW )=26.319     E(CDIH)=27.327     E(NOE )=20.007     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1611.801        E(kin)=795.663       temperature=992.306    |
 | Etotal =816.138    grad(E)=70.476     E(BOND)=291.684    E(ANGL)=372.943    |
 | E(IMPR)=69.279     E(VDW )=26.171     E(CDIH)=33.582     E(NOE )=22.479     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1601.077        E(kin)=826.007       temperature=1030.150   |
 | Etotal =775.071    grad(E)=67.579     E(BOND)=273.724    E(ANGL)=355.185    |
 | E(IMPR)=75.018     E(VDW )=28.354     E(CDIH)=30.084     E(NOE )=12.707     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1602.355        E(kin)=804.087       temperature=1002.813   |
 | Etotal =798.268    grad(E)=67.679     E(BOND)=274.214    E(ANGL)=366.654    |
 | E(IMPR)=79.073     E(VDW )=30.156     E(CDIH)=35.363     E(NOE )=12.808     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1584.250        E(kin)=836.131       temperature=1042.777   |
 | Etotal =748.118    grad(E)=64.395     E(BOND)=252.475    E(ANGL)=364.020    |
 | E(IMPR)=63.911     E(VDW )=32.290     E(CDIH)=24.060     E(NOE )=11.362     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1606.904        E(kin)=821.859       temperature=1024.977   |
 | Etotal =785.045    grad(E)=67.758     E(BOND)=269.672    E(ANGL)=351.469    |
 | E(IMPR)=85.349     E(VDW )=30.754     E(CDIH)=29.290     E(NOE )=18.510     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1575.379        E(kin)=823.966       temperature=1027.605   |
 | Etotal =751.413    grad(E)=65.703     E(BOND)=274.166    E(ANGL)=319.945    |
 | E(IMPR)=76.523     E(VDW )=28.299     E(CDIH)=23.997     E(NOE )=28.483     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1599.246        E(kin)=779.657       temperature=972.345    |
 | Etotal =819.589    grad(E)=68.414     E(BOND)=273.911    E(ANGL)=400.662    |
 | E(IMPR)=71.942     E(VDW )=27.767     E(CDIH)=17.253     E(NOE )=28.055     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1585.781        E(kin)=787.657       temperature=982.322    |
 | Etotal =798.124    grad(E)=67.167     E(BOND)=278.056    E(ANGL)=377.882    |
 | E(IMPR)=79.564     E(VDW )=26.304     E(CDIH)=17.332     E(NOE )=18.985     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1608.932        E(kin)=802.622       temperature=1000.986   |
 | Etotal =806.309    grad(E)=69.882     E(BOND)=296.347    E(ANGL)=371.159    |
 | E(IMPR)=66.320     E(VDW )=24.653     E(CDIH)=26.494     E(NOE )=21.337     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1594.637        E(kin)=793.994       temperature=990.225    |
 | Etotal =800.643    grad(E)=65.805     E(BOND)=261.488    E(ANGL)=375.691    |
 | E(IMPR)=86.147     E(VDW )=23.539     E(CDIH)=24.292     E(NOE )=29.486     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1641.628        E(kin)=772.827       temperature=963.828    |
 | Etotal =868.800    grad(E)=68.429     E(BOND)=288.855    E(ANGL)=396.341    |
 | E(IMPR)=104.945    E(VDW )=21.441     E(CDIH)=15.496     E(NOE )=41.722     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1632.936        E(kin)=839.009       temperature=1046.366   |
 | Etotal =793.926    grad(E)=68.298     E(BOND)=274.917    E(ANGL)=374.283    |
 | E(IMPR)=79.407     E(VDW )=22.938     E(CDIH)=15.347     E(NOE )=27.033     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1622.039        E(kin)=804.145       temperature=1002.886   |
 | Etotal =817.894    grad(E)=69.150     E(BOND)=303.334    E(ANGL)=346.560    |
 | E(IMPR)=91.561     E(VDW )=20.580     E(CDIH)=21.229     E(NOE )=34.630     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1590.652        E(kin)=796.301       temperature=993.102    |
 | Etotal =794.351    grad(E)=70.776     E(BOND)=291.138    E(ANGL)=377.256    |
 | E(IMPR)=61.707     E(VDW )=19.056     E(CDIH)=18.176     E(NOE )=27.017     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1562.672        E(kin)=785.819       temperature=980.030    |
 | Etotal =776.853    grad(E)=66.380     E(BOND)=253.275    E(ANGL)=390.265    |
 | E(IMPR)=81.044     E(VDW )=18.845     E(CDIH)=10.585     E(NOE )=22.840     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1562.923        E(kin)=796.347       temperature=993.160    |
 | Etotal =766.576    grad(E)=67.482     E(BOND)=274.958    E(ANGL)=358.011    |
 | E(IMPR)=67.630     E(VDW )=21.040     E(CDIH)=12.295     E(NOE )=32.644     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1588.049        E(kin)=779.769       temperature=972.485    |
 | Etotal =808.280    grad(E)=72.145     E(BOND)=277.767    E(ANGL)=383.337    |
 | E(IMPR)=86.356     E(VDW )=22.123     E(CDIH)=16.035     E(NOE )=22.661     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1583.874        E(kin)=766.202       temperature=955.564    |
 | Etotal =817.672    grad(E)=70.330     E(BOND)=303.033    E(ANGL)=374.369    |
 | E(IMPR)=85.194     E(VDW )=24.165     E(CDIH)=15.451     E(NOE )=15.460     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1592.416        E(kin)=775.880       temperature=967.634    |
 | Etotal =816.536    grad(E)=68.502     E(BOND)=285.225    E(ANGL)=357.917    |
 | E(IMPR)=101.099    E(VDW )=25.047     E(CDIH)=16.912     E(NOE )=30.336     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1577.717        E(kin)=792.572       temperature=988.452    |
 | Etotal =785.145    grad(E)=69.129     E(BOND)=291.038    E(ANGL)=339.301    |
 | E(IMPR)=68.432     E(VDW )=24.381     E(CDIH)=21.300     E(NOE )=40.693     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1629.724        E(kin)=811.771       temperature=1012.396   |
 | Etotal =817.953    grad(E)=69.161     E(BOND)=291.020    E(ANGL)=366.306    |
 | E(IMPR)=92.596     E(VDW )=24.355     E(CDIH)=18.518     E(NOE )=25.157     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1591.108        E(kin)=821.360       temperature=1024.355   |
 | Etotal =769.748    grad(E)=64.881     E(BOND)=269.084    E(ANGL)=335.744    |
 | E(IMPR)=101.019    E(VDW )=25.652     E(CDIH)=19.460     E(NOE )=18.788     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1604.733        E(kin)=795.579       temperature=992.202    |
 | Etotal =809.154    grad(E)=67.373     E(BOND)=283.838    E(ANGL)=373.408    |
 | E(IMPR)=92.657     E(VDW )=25.432     E(CDIH)=22.089     E(NOE )=11.730     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1604.315        E(kin)=781.388       temperature=974.504    |
 | Etotal =822.927    grad(E)=68.755     E(BOND)=303.203    E(ANGL)=362.456    |
 | E(IMPR)=91.700     E(VDW )=25.238     E(CDIH)=24.337     E(NOE )=15.993     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1589.679        E(kin)=841.063       temperature=1048.927   |
 | Etotal =748.616    grad(E)=65.641     E(BOND)=270.171    E(ANGL)=339.702    |
 | E(IMPR)=71.259     E(VDW )=23.303     E(CDIH)=23.974     E(NOE )=20.207     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1591.831        E(kin)=785.098       temperature=979.131    |
 | Etotal =806.733    grad(E)=69.754     E(BOND)=281.182    E(ANGL)=387.207    |
 | E(IMPR)=82.205     E(VDW )=23.261     E(CDIH)=14.953     E(NOE )=17.926     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1572.746        E(kin)=788.988       temperature=983.982    |
 | Etotal =783.758    grad(E)=66.171     E(BOND)=281.331    E(ANGL)=357.278    |
 | E(IMPR)=72.433     E(VDW )=24.210     E(CDIH)=22.063     E(NOE )=26.443     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1616.186        E(kin)=771.128       temperature=961.709    |
 | Etotal =845.058    grad(E)=68.761     E(BOND)=253.537    E(ANGL)=459.058    |
 | E(IMPR)=75.365     E(VDW )=23.264     E(CDIH)=18.349     E(NOE )=15.486     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1607.980        E(kin)=784.297       temperature=978.132    |
 | Etotal =823.683    grad(E)=69.589     E(BOND)=280.997    E(ANGL)=377.583    |
 | E(IMPR)=96.825     E(VDW )=24.956     E(CDIH)=21.634     E(NOE )=21.689     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1595.981        E(kin)=741.996       temperature=925.377    |
 | Etotal =853.985    grad(E)=69.030     E(BOND)=291.887    E(ANGL)=391.261    |
 | E(IMPR)=106.971    E(VDW )=25.040     E(CDIH)=21.390     E(NOE )=17.436     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1589.338        E(kin)=774.046       temperature=965.347    |
 | Etotal =815.292    grad(E)=69.933     E(BOND)=314.671    E(ANGL)=354.678    |
 | E(IMPR)=76.045     E(VDW )=24.089     E(CDIH)=23.921     E(NOE )=21.888     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1618.227        E(kin)=792.882       temperature=988.838    |
 | Etotal =825.346    grad(E)=66.341     E(BOND)=240.511    E(ANGL)=419.301    |
 | E(IMPR)=97.070     E(VDW )=23.460     E(CDIH)=24.478     E(NOE )=20.526     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1592.710        E(kin)=783.511       temperature=977.152    |
 | Etotal =809.199    grad(E)=70.943     E(BOND)=283.440    E(ANGL)=395.712    |
 | E(IMPR)=78.043     E(VDW )=22.509     E(CDIH)=14.838     E(NOE )=14.657     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1592.472        E(kin)=795.153       temperature=991.671    |
 | Etotal =797.319    grad(E)=64.686     E(BOND)=306.979    E(ANGL)=352.820    |
 | E(IMPR)=76.300     E(VDW )=22.124     E(CDIH)=18.204     E(NOE )=20.891     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1602.268        E(kin)=788.050       temperature=982.812    |
 | Etotal =814.218    grad(E)=70.295     E(BOND)=301.772    E(ANGL)=364.725    |
 | E(IMPR)=77.585     E(VDW )=20.517     E(CDIH)=24.179     E(NOE )=25.440     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1631.291        E(kin)=818.938       temperature=1021.335   |
 | Etotal =812.353    grad(E)=69.043     E(BOND)=294.901    E(ANGL)=359.957    |
 | E(IMPR)=92.931     E(VDW )=19.160     E(CDIH)=29.719     E(NOE )=15.686     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1591.717        E(kin)=813.331       temperature=1014.342   |
 | Etotal =778.386    grad(E)=66.394     E(BOND)=258.512    E(ANGL)=388.674    |
 | E(IMPR)=73.158     E(VDW )=18.722     E(CDIH)=19.836     E(NOE )=19.482     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1603.032        E(kin)=802.100       temperature=1000.335   |
 | Etotal =800.932    grad(E)=66.984     E(BOND)=296.479    E(ANGL)=374.569    |
 | E(IMPR)=63.144     E(VDW )=17.248     E(CDIH)=22.326     E(NOE )=27.167     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1605.220        E(kin)=803.368       temperature=1001.916   |
 | Etotal =801.852    grad(E)=69.651     E(BOND)=275.650    E(ANGL)=389.043    |
 | E(IMPR)=70.429     E(VDW )=17.465     E(CDIH)=22.360     E(NOE )=26.904     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1619.627        E(kin)=795.916       temperature=992.622    |
 | Etotal =823.711    grad(E)=66.691     E(BOND)=269.476    E(ANGL)=422.567    |
 | E(IMPR)=71.633     E(VDW )=18.596     E(CDIH)=25.369     E(NOE )=16.071     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1613.332        E(kin)=792.914       temperature=988.879    |
 | Etotal =820.418    grad(E)=67.104     E(BOND)=290.123    E(ANGL)=395.512    |
 | E(IMPR)=78.621     E(VDW )=20.433     E(CDIH)=19.564     E(NOE )=16.165     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1615.150        E(kin)=823.732       temperature=1027.313   |
 | Etotal =791.418    grad(E)=68.323     E(BOND)=280.365    E(ANGL)=392.285    |
 | E(IMPR)=61.349     E(VDW )=21.832     E(CDIH)=20.466     E(NOE )=15.122     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1608.707        E(kin)=787.919       temperature=982.648    |
 | Etotal =820.788    grad(E)=70.204     E(BOND)=296.010    E(ANGL)=398.880    |
 | E(IMPR)=75.078     E(VDW )=20.925     E(CDIH)=18.855     E(NOE )=11.040     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1607.380        E(kin)=802.669       temperature=1001.044   |
 | Etotal =804.712    grad(E)=65.006     E(BOND)=294.317    E(ANGL)=387.169    |
 | E(IMPR)=70.652     E(VDW )=21.340     E(CDIH)=15.112     E(NOE )=16.122     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1613.043        E(kin)=841.006       temperature=1048.856   |
 | Etotal =772.037    grad(E)=64.767     E(BOND)=239.057    E(ANGL)=383.262    |
 | E(IMPR)=77.789     E(VDW )=22.357     E(CDIH)=20.426     E(NOE )=29.145     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1604.390        E(kin)=745.507       temperature=929.755    |
 | Etotal =858.883    grad(E)=65.186     E(BOND)=256.840    E(ANGL)=456.433    |
 | E(IMPR)=70.262     E(VDW )=21.957     E(CDIH)=33.292     E(NOE )=20.100     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1620.320        E(kin)=776.243       temperature=968.088    |
 | Etotal =844.076    grad(E)=65.984     E(BOND)=282.712    E(ANGL)=432.337    |
 | E(IMPR)=68.102     E(VDW )=21.146     E(CDIH)=21.279     E(NOE )=18.500     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1601.797        E(kin)=833.201       temperature=1039.123   |
 | Etotal =768.595    grad(E)=62.225     E(BOND)=280.109    E(ANGL)=367.954    |
 | E(IMPR)=67.820     E(VDW )=21.912     E(CDIH)=15.594     E(NOE )=15.207     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1602.853        E(kin)=825.478       temperature=1029.490   |
 | Etotal =777.375    grad(E)=63.661     E(BOND)=246.726    E(ANGL)=403.736    |
 | E(IMPR)=66.206     E(VDW )=22.493     E(CDIH)=16.586     E(NOE )=21.629     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1618.738        E(kin)=806.661       temperature=1006.023   |
 | Etotal =812.077    grad(E)=66.249     E(BOND)=261.873    E(ANGL)=392.026    |
 | E(IMPR)=79.043     E(VDW )=23.677     E(CDIH)=28.291     E(NOE )=27.167     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1585.819        E(kin)=809.700       temperature=1009.813   |
 | Etotal =776.119    grad(E)=64.424     E(BOND)=289.820    E(ANGL)=334.700    |
 | E(IMPR)=96.140     E(VDW )=21.878     E(CDIH)=15.150     E(NOE )=18.431     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1566.387        E(kin)=787.663       temperature=982.330    |
 | Etotal =778.724    grad(E)=66.916     E(BOND)=266.638    E(ANGL)=374.707    |
 | E(IMPR)=94.305     E(VDW )=18.226     E(CDIH)=12.175     E(NOE )=12.672     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1586.604        E(kin)=800.546       temperature=998.397    |
 | Etotal =786.057    grad(E)=62.442     E(BOND)=258.149    E(ANGL)=387.814    |
 | E(IMPR)=76.082     E(VDW )=15.268     E(CDIH)=9.938      E(NOE )=38.806     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1606.103        E(kin)=779.293       temperature=971.891    |
 | Etotal =826.811    grad(E)=68.701     E(BOND)=272.889    E(ANGL)=430.381    |
 | E(IMPR)=75.148     E(VDW )=14.233     E(CDIH)=9.770      E(NOE )=24.391     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1595.923        E(kin)=786.213       temperature=980.522    |
 | Etotal =809.710    grad(E)=68.302     E(BOND)=274.305    E(ANGL)=383.757    |
 | E(IMPR)=85.649     E(VDW )=14.013     E(CDIH)=7.848      E(NOE )=44.138     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1605.439        E(kin)=803.161       temperature=1001.659   |
 | Etotal =802.278    grad(E)=68.018     E(BOND)=260.957    E(ANGL)=390.105    |
 | E(IMPR)=86.524     E(VDW )=14.640     E(CDIH)=14.804     E(NOE )=35.247     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1587.229        E(kin)=814.180       temperature=1015.400   |
 | Etotal =773.050    grad(E)=66.554     E(BOND)=278.960    E(ANGL)=364.247    |
 | E(IMPR)=84.845     E(VDW )=15.312     E(CDIH)=23.370     E(NOE )=6.316      |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1612.094        E(kin)=838.193       temperature=1045.348   |
 | Etotal =773.901    grad(E)=62.319     E(BOND)=231.271    E(ANGL)=391.073    |
 | E(IMPR)=77.176     E(VDW )=15.798     E(CDIH)=40.312     E(NOE )=18.271     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1596.738        E(kin)=801.094       temperature=999.080    |
 | Etotal =795.644    grad(E)=65.096     E(BOND)=254.690    E(ANGL)=395.852    |
 | E(IMPR)=83.395     E(VDW )=16.006     E(CDIH)=26.140     E(NOE )=19.562     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1596.454        E(kin)=775.165       temperature=966.743    |
 | Etotal =821.289    grad(E)=65.399     E(BOND)=295.405    E(ANGL)=390.149    |
 | E(IMPR)=73.524     E(VDW )=15.378     E(CDIH)=29.676     E(NOE )=17.156     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1594.915        E(kin)=810.023       temperature=1010.216   |
 | Etotal =784.892    grad(E)=65.399     E(BOND)=279.150    E(ANGL)=368.685    |
 | E(IMPR)=76.791     E(VDW )=15.562     E(CDIH)=26.570     E(NOE )=18.133     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1592.646        E(kin)=774.524       temperature=965.943    |
 | Etotal =818.123    grad(E)=70.291     E(BOND)=280.358    E(ANGL)=404.747    |
 | E(IMPR)=61.293     E(VDW )=14.611     E(CDIH)=27.063     E(NOE )=30.050     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1584.316        E(kin)=780.935       temperature=973.939    |
 | Etotal =803.381    grad(E)=67.420     E(BOND)=296.006    E(ANGL)=366.429    |
 | E(IMPR)=78.147     E(VDW )=14.909     E(CDIH)=28.237     E(NOE )=19.653     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1600.454        E(kin)=786.736       temperature=981.173    |
 | Etotal =813.718    grad(E)=69.716     E(BOND)=335.432    E(ANGL)=350.488    |
 | E(IMPR)=74.147     E(VDW )=16.898     E(CDIH)=24.920     E(NOE )=11.833     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1600.907        E(kin)=829.273       temperature=1034.224   |
 | Etotal =771.634    grad(E)=68.289     E(BOND)=309.912    E(ANGL)=329.521    |
 | E(IMPR)=67.530     E(VDW )=17.819     E(CDIH)=20.995     E(NOE )=25.858     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1603.446        E(kin)=803.782       temperature=1002.432   |
 | Etotal =799.665    grad(E)=68.261     E(BOND)=276.839    E(ANGL)=398.778    |
 | E(IMPR)=58.808     E(VDW )=19.513     E(CDIH)=27.769     E(NOE )=17.959     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1615.556        E(kin)=779.970       temperature=972.735    |
 | Etotal =835.586    grad(E)=68.773     E(BOND)=255.788    E(ANGL)=427.841    |
 | E(IMPR)=86.569     E(VDW )=20.305     E(CDIH)=26.363     E(NOE )=18.721     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1591.889        E(kin)=828.519       temperature=1033.284   |
 | Etotal =763.370    grad(E)=64.792     E(BOND)=276.682    E(ANGL)=365.653    |
 | E(IMPR)=61.691     E(VDW )=23.062     E(CDIH)=22.440     E(NOE )=13.841     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1613.112        E(kin)=803.440       temperature=1002.006   |
 | Etotal =809.672    grad(E)=69.306     E(BOND)=283.120    E(ANGL)=388.193    |
 | E(IMPR)=72.096     E(VDW )=23.488     E(CDIH)=29.193     E(NOE )=13.582     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1634.989        E(kin)=840.345       temperature=1048.032   |
 | Etotal =794.644    grad(E)=66.130     E(BOND)=260.658    E(ANGL)=371.052    |
 | E(IMPR)=85.896     E(VDW )=24.044     E(CDIH)=30.869     E(NOE )=22.124     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1629.308        E(kin)=837.849       temperature=1044.919   |
 | Etotal =791.459    grad(E)=70.549     E(BOND)=284.937    E(ANGL)=381.658    |
 | E(IMPR)=63.150     E(VDW )=21.799     E(CDIH)=24.926     E(NOE )=14.989     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1608.875        E(kin)=789.707       temperature=984.879    |
 | Etotal =819.168    grad(E)=70.945     E(BOND)=305.232    E(ANGL)=366.766    |
 | E(IMPR)=81.683     E(VDW )=20.474     E(CDIH)=23.757     E(NOE )=21.256     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1612.703        E(kin)=814.139       temperature=1015.349   |
 | Etotal =798.565    grad(E)=68.722     E(BOND)=287.284    E(ANGL)=375.843    |
 | E(IMPR)=75.698     E(VDW )=18.563     E(CDIH)=20.732     E(NOE )=20.444     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1594.610        E(kin)=789.529       temperature=984.657    |
 | Etotal =805.081    grad(E)=66.509     E(BOND)=296.921    E(ANGL)=374.878    |
 | E(IMPR)=71.838     E(VDW )=19.009     E(CDIH)=22.135     E(NOE )=20.300     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1604.274        E(kin)=810.529       temperature=1010.847   |
 | Etotal =793.745    grad(E)=67.087     E(BOND)=279.594    E(ANGL)=351.178    |
 | E(IMPR)=92.143     E(VDW )=18.818     E(CDIH)=25.088     E(NOE )=26.923     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1602.616        E(kin)=807.340       temperature=1006.870   |
 | Etotal =795.276    grad(E)=65.924     E(BOND)=284.002    E(ANGL)=357.209    |
 | E(IMPR)=88.406     E(VDW )=20.094     E(CDIH)=27.106     E(NOE )=18.460     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1628.077        E(kin)=777.433       temperature=969.572    |
 | Etotal =850.643    grad(E)=68.453     E(BOND)=303.248    E(ANGL)=411.916    |
 | E(IMPR)=69.616     E(VDW )=19.916     E(CDIH)=29.537     E(NOE )=16.410     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1591.248        E(kin)=786.908       temperature=981.388    |
 | Etotal =804.340    grad(E)=70.411     E(BOND)=303.228    E(ANGL)=356.789    |
 | E(IMPR)=73.812     E(VDW )=20.826     E(CDIH)=23.825     E(NOE )=25.861     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1572.193        E(kin)=796.649       temperature=993.536    |
 | Etotal =775.544    grad(E)=64.657     E(BOND)=249.511    E(ANGL)=389.165    |
 | E(IMPR)=63.173     E(VDW )=22.958     E(CDIH)=26.860     E(NOE )=23.877     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1581.864        E(kin)=834.358       temperature=1040.565   |
 | Etotal =747.506    grad(E)=66.204     E(BOND)=266.211    E(ANGL)=348.027    |
 | E(IMPR)=69.493     E(VDW )=23.737     E(CDIH)=24.392     E(NOE )=15.646     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1594.624        E(kin)=830.337       temperature=1035.550   |
 | Etotal =764.287    grad(E)=65.564     E(BOND)=259.924    E(ANGL)=393.442    |
 | E(IMPR)=54.094     E(VDW )=24.091     E(CDIH)=23.637     E(NOE )=9.100      |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1602.010        E(kin)=801.957       temperature=1000.157   |
 | Etotal =800.053    grad(E)=65.248     E(BOND)=267.532    E(ANGL)=398.220    |
 | E(IMPR)=72.971     E(VDW )=25.233     E(CDIH)=14.361     E(NOE )=21.735     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1583.105        E(kin)=778.672       temperature=971.116    |
 | Etotal =804.434    grad(E)=65.687     E(BOND)=280.803    E(ANGL)=391.725    |
 | E(IMPR)=76.268     E(VDW )=27.795     E(CDIH)=21.186     E(NOE )=6.657      |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1579.825        E(kin)=805.566       temperature=1004.658   |
 | Etotal =774.259    grad(E)=69.295     E(BOND)=303.037    E(ANGL)=332.991    |
 | E(IMPR)=68.448     E(VDW )=28.270     E(CDIH)=16.851     E(NOE )=24.662     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1616.032        E(kin)=771.490       temperature=962.160    |
 | Etotal =844.542    grad(E)=66.971     E(BOND)=275.456    E(ANGL)=407.133    |
 | E(IMPR)=83.467     E(VDW )=28.077     E(CDIH)=19.623     E(NOE )=30.786     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1588.077        E(kin)=820.642       temperature=1023.459   |
 | Etotal =767.435    grad(E)=66.118     E(BOND)=288.450    E(ANGL)=332.249    |
 | E(IMPR)=78.003     E(VDW )=26.388     E(CDIH)=16.810     E(NOE )=25.536     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1575.958        E(kin)=790.432       temperature=985.783    |
 | Etotal =785.526    grad(E)=69.035     E(BOND)=291.448    E(ANGL)=374.096    |
 | E(IMPR)=69.407     E(VDW )=23.415     E(CDIH)=12.144     E(NOE )=15.015     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1557.605        E(kin)=776.643       temperature=968.587    |
 | Etotal =780.961    grad(E)=66.259     E(BOND)=252.695    E(ANGL)=400.110    |
 | E(IMPR)=71.741     E(VDW )=21.635     E(CDIH)=11.855     E(NOE )=22.925     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1566.719        E(kin)=787.820       temperature=982.525    |
 | Etotal =778.899    grad(E)=66.555     E(BOND)=289.804    E(ANGL)=360.333    |
 | E(IMPR)=73.343     E(VDW )=20.484     E(CDIH)=13.259     E(NOE )=21.675     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1564.007        E(kin)=802.203       temperature=1000.463   |
 | Etotal =761.805    grad(E)=66.545     E(BOND)=262.830    E(ANGL)=349.538    |
 | E(IMPR)=82.241     E(VDW )=19.548     E(CDIH)=18.352     E(NOE )=29.296     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1590.975        E(kin)=831.198       temperature=1036.625   |
 | Etotal =759.776    grad(E)=62.876     E(BOND)=246.791    E(ANGL)=365.225    |
 | E(IMPR)=77.366     E(VDW )=19.225     E(CDIH)=23.576     E(NOE )=27.594     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1590.699        E(kin)=780.921       temperature=973.921    |
 | Etotal =809.778    grad(E)=69.369     E(BOND)=282.076    E(ANGL)=381.980    |
 | E(IMPR)=69.507     E(VDW )=20.391     E(CDIH)=21.965     E(NOE )=33.859     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1552.543        E(kin)=816.371       temperature=1018.133   |
 | Etotal =736.172    grad(E)=65.664     E(BOND)=265.259    E(ANGL)=346.111    |
 | E(IMPR)=60.034     E(VDW )=20.934     E(CDIH)=15.022     E(NOE )=28.811     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1597.604        E(kin)=779.145       temperature=971.707    |
 | Etotal =818.459    grad(E)=71.066     E(BOND)=303.051    E(ANGL)=372.396    |
 | E(IMPR)=82.452     E(VDW )=22.893     E(CDIH)=15.819     E(NOE )=21.848     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1573.253        E(kin)=814.154       temperature=1015.368   |
 | Etotal =759.099    grad(E)=64.594     E(BOND)=265.951    E(ANGL)=360.345    |
 | E(IMPR)=68.388     E(VDW )=24.692     E(CDIH)=17.491     E(NOE )=22.232     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2867.353        E(kin)=802.915       temperature=1001.351   |
 | Etotal =2064.438   grad(E)=163.477    E(BOND)=266.158    E(ANGL)=979.862    |
 | E(IMPR)=751.295    E(VDW )=24.845     E(CDIH)=21.334     E(NOE )=20.943     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1840.992        E(kin)=858.400       temperature=1070.549   |
 | Etotal =982.592    grad(E)=104.987    E(BOND)=314.219    E(ANGL)=424.874    |
 | E(IMPR)=160.844    E(VDW )=24.369     E(CDIH)=23.552     E(NOE )=34.735     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1702.219        E(kin)=793.336       temperature=989.405    |
 | Etotal =908.883    grad(E)=101.961    E(BOND)=294.131    E(ANGL)=416.648    |
 | E(IMPR)=134.674    E(VDW )=21.448     E(CDIH)=18.710     E(NOE )=23.272     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1692.405        E(kin)=796.980       temperature=993.949    |
 | Etotal =895.425    grad(E)=97.951     E(BOND)=238.339    E(ANGL)=440.552    |
 | E(IMPR)=159.865    E(VDW )=18.209     E(CDIH)=22.695     E(NOE )=15.766     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1696.013        E(kin)=835.263       temperature=1041.694   |
 | Etotal =860.750    grad(E)=94.223     E(BOND)=257.151    E(ANGL)=410.731    |
 | E(IMPR)=107.565    E(VDW )=15.470     E(CDIH)=30.795     E(NOE )=39.038     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1714.968        E(kin)=785.701       temperature=979.883    |
 | Etotal =929.268    grad(E)=104.722    E(BOND)=277.572    E(ANGL)=376.308    |
 | E(IMPR)=206.809    E(VDW )=14.057     E(CDIH)=25.843     E(NOE )=28.678     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1666.656        E(kin)=838.115       temperature=1045.250   |
 | Etotal =828.542    grad(E)=95.073     E(BOND)=253.125    E(ANGL)=412.406    |
 | E(IMPR)=112.308    E(VDW )=13.829     E(CDIH)=14.316     E(NOE )=22.558     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1691.613        E(kin)=784.645       temperature=978.566    |
 | Etotal =906.968    grad(E)=101.029    E(BOND)=254.085    E(ANGL)=458.102    |
 | E(IMPR)=142.043    E(VDW )=14.407     E(CDIH)=20.310     E(NOE )=18.021     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1701.879        E(kin)=811.284       temperature=1011.788   |
 | Etotal =890.596    grad(E)=101.872    E(BOND)=271.072    E(ANGL)=394.117    |
 | E(IMPR)=164.836    E(VDW )=15.852     E(CDIH)=27.248     E(NOE )=17.470     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1714.658        E(kin)=793.622       temperature=989.762    |
 | Etotal =921.035    grad(E)=103.228    E(BOND)=295.805    E(ANGL)=412.967    |
 | E(IMPR)=155.551    E(VDW )=14.168     E(CDIH)=23.503     E(NOE )=19.043     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1708.548        E(kin)=822.267       temperature=1025.486   |
 | Etotal =886.281    grad(E)=99.778     E(BOND)=286.746    E(ANGL)=394.530    |
 | E(IMPR)=138.150    E(VDW )=15.252     E(CDIH)=18.330     E(NOE )=33.272     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1699.816        E(kin)=777.223       temperature=969.309    |
 | Etotal =922.594    grad(E)=102.199    E(BOND)=300.853    E(ANGL)=437.847    |
 | E(IMPR)=105.032    E(VDW )=14.416     E(CDIH)=23.225     E(NOE )=41.221     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1688.062        E(kin)=804.717       temperature=1003.599   |
 | Etotal =883.345    grad(E)=96.196     E(BOND)=277.292    E(ANGL)=415.642    |
 | E(IMPR)=127.693    E(VDW )=13.825     E(CDIH)=17.563     E(NOE )=31.329     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1703.579        E(kin)=813.623       temperature=1014.705   |
 | Etotal =889.956    grad(E)=102.626    E(BOND)=253.037    E(ANGL)=446.262    |
 | E(IMPR)=131.083    E(VDW )=13.770     E(CDIH)=20.546     E(NOE )=25.260     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1728.446        E(kin)=797.957       temperature=995.167    |
 | Etotal =930.489    grad(E)=104.085    E(BOND)=293.559    E(ANGL)=409.551    |
 | E(IMPR)=162.490    E(VDW )=13.394     E(CDIH)=19.976     E(NOE )=31.520     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1704.190        E(kin)=803.613       temperature=1002.222   |
 | Etotal =900.577    grad(E)=105.626    E(BOND)=286.362    E(ANGL)=420.486    |
 | E(IMPR)=139.549    E(VDW )=15.501     E(CDIH)=21.362     E(NOE )=17.316     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1678.419        E(kin)=811.713       temperature=1012.324   |
 | Etotal =866.706    grad(E)=103.062    E(BOND)=306.964    E(ANGL)=388.159    |
 | E(IMPR)=112.307    E(VDW )=15.760     E(CDIH)=20.028     E(NOE )=23.487     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1685.790        E(kin)=774.136       temperature=965.459    |
 | Etotal =911.655    grad(E)=103.163    E(BOND)=321.011    E(ANGL)=421.468    |
 | E(IMPR)=116.860    E(VDW )=17.795     E(CDIH)=19.785     E(NOE )=14.735     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1707.589        E(kin)=800.709       temperature=998.599    |
 | Etotal =906.880    grad(E)=100.085    E(BOND)=267.541    E(ANGL)=457.959    |
 | E(IMPR)=127.641    E(VDW )=18.657     E(CDIH)=20.562     E(NOE )=14.521     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1702.166        E(kin)=857.363       temperature=1069.256   |
 | Etotal =844.803    grad(E)=96.976     E(BOND)=251.032    E(ANGL)=392.692    |
 | E(IMPR)=128.202    E(VDW )=19.111     E(CDIH)=22.744     E(NOE )=31.022     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1727.061        E(kin)=821.606       temperature=1024.661   |
 | Etotal =905.455    grad(E)=100.913    E(BOND)=273.466    E(ANGL)=413.709    |
 | E(IMPR)=126.107    E(VDW )=18.566     E(CDIH)=31.359     E(NOE )=42.249     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1723.887        E(kin)=822.913       temperature=1026.292   |
 | Etotal =900.974    grad(E)=101.590    E(BOND)=276.976    E(ANGL)=413.124    |
 | E(IMPR)=137.923    E(VDW )=16.909     E(CDIH)=26.932     E(NOE )=29.110     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1702.634        E(kin)=815.073       temperature=1016.514   |
 | Etotal =887.561    grad(E)=100.871    E(BOND)=279.431    E(ANGL)=425.444    |
 | E(IMPR)=120.522    E(VDW )=15.178     E(CDIH)=25.099     E(NOE )=21.887     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1679.549        E(kin)=801.085       temperature=999.069    |
 | Etotal =878.464    grad(E)=98.870     E(BOND)=290.918    E(ANGL)=426.568    |
 | E(IMPR)=107.506    E(VDW )=14.628     E(CDIH)=12.938     E(NOE )=25.905     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1690.101        E(kin)=833.911       temperature=1040.008   |
 | Etotal =856.190    grad(E)=98.103     E(BOND)=263.359    E(ANGL)=394.438    |
 | E(IMPR)=138.382    E(VDW )=13.972     E(CDIH)=19.515     E(NOE )=26.523     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1685.825        E(kin)=811.116       temperature=1011.578   |
 | Etotal =874.709    grad(E)=96.450     E(BOND)=294.692    E(ANGL)=417.724    |
 | E(IMPR)=98.947     E(VDW )=14.764     E(CDIH)=33.588     E(NOE )=14.994     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1713.169        E(kin)=817.312       temperature=1019.306   |
 | Etotal =895.857    grad(E)=100.282    E(BOND)=290.177    E(ANGL)=428.278    |
 | E(IMPR)=117.734    E(VDW )=14.676     E(CDIH)=24.123     E(NOE )=20.869     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1693.259        E(kin)=840.761       temperature=1048.551   |
 | Etotal =852.498    grad(E)=99.992     E(BOND)=267.673    E(ANGL)=399.064    |
 | E(IMPR)=129.225    E(VDW )=15.302     E(CDIH)=21.171     E(NOE )=20.062     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1696.001        E(kin)=828.341       temperature=1033.061   |
 | Etotal =867.660    grad(E)=96.857     E(BOND)=281.043    E(ANGL)=425.022    |
 | E(IMPR)=103.829    E(VDW )=16.309     E(CDIH)=21.923     E(NOE )=19.534     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1675.356        E(kin)=767.000       temperature=956.560    |
 | Etotal =908.356    grad(E)=99.525     E(BOND)=281.337    E(ANGL)=449.361    |
 | E(IMPR)=121.436    E(VDW )=15.827     E(CDIH)=18.495     E(NOE )=21.900     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1712.492        E(kin)=756.696       temperature=943.709    |
 | Etotal =955.796    grad(E)=101.113    E(BOND)=310.293    E(ANGL)=451.883    |
 | E(IMPR)=135.612    E(VDW )=17.721     E(CDIH)=23.519     E(NOE )=16.769     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1714.897        E(kin)=801.454       temperature=999.529    |
 | Etotal =913.443    grad(E)=101.868    E(BOND)=311.650    E(ANGL)=423.858    |
 | E(IMPR)=115.614    E(VDW )=16.596     E(CDIH)=21.754     E(NOE )=23.971     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1709.267        E(kin)=790.279       temperature=985.592    |
 | Etotal =918.988    grad(E)=100.906    E(BOND)=300.878    E(ANGL)=427.259    |
 | E(IMPR)=126.496    E(VDW )=16.973     E(CDIH)=22.880     E(NOE )=24.502     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1698.517        E(kin)=762.532       temperature=950.988    |
 | Etotal =935.985    grad(E)=102.738    E(BOND)=335.721    E(ANGL)=418.445    |
 | E(IMPR)=116.288    E(VDW )=16.185     E(CDIH)=30.691     E(NOE )=18.655     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1704.940        E(kin)=759.355       temperature=947.026    |
 | Etotal =945.585    grad(E)=102.643    E(BOND)=314.338    E(ANGL)=434.217    |
 | E(IMPR)=132.501    E(VDW )=17.564     E(CDIH)=32.178     E(NOE )=14.787     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1687.152        E(kin)=771.374       temperature=962.016    |
 | Etotal =915.778    grad(E)=101.270    E(BOND)=287.082    E(ANGL)=443.017    |
 | E(IMPR)=135.885    E(VDW )=18.224     E(CDIH)=19.402     E(NOE )=12.168     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1696.076        E(kin)=811.272       temperature=1011.773   |
 | Etotal =884.804    grad(E)=102.231    E(BOND)=282.517    E(ANGL)=400.172    |
 | E(IMPR)=133.921    E(VDW )=18.307     E(CDIH)=25.424     E(NOE )=24.461     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1678.075        E(kin)=814.514       temperature=1015.817   |
 | Etotal =863.561    grad(E)=97.656     E(BOND)=318.946    E(ANGL)=368.952    |
 | E(IMPR)=114.329    E(VDW )=19.136     E(CDIH)=21.635     E(NOE )=20.562     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1692.022        E(kin)=721.481       temperature=899.791    |
 | Etotal =970.541    grad(E)=105.031    E(BOND)=342.124    E(ANGL)=456.388    |
 | E(IMPR)=120.079    E(VDW )=18.580     E(CDIH)=16.869     E(NOE )=16.501     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1682.647        E(kin)=804.722       temperature=1003.605   |
 | Etotal =877.925    grad(E)=102.615    E(BOND)=342.958    E(ANGL)=377.785    |
 | E(IMPR)=95.858     E(VDW )=19.322     E(CDIH)=24.941     E(NOE )=17.062     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1720.948        E(kin)=798.489       temperature=995.832    |
 | Etotal =922.458    grad(E)=103.102    E(BOND)=300.767    E(ANGL)=423.716    |
 | E(IMPR)=128.651    E(VDW )=19.675     E(CDIH)=34.388     E(NOE )=15.263     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1700.483        E(kin)=801.994       temperature=1000.203   |
 | Etotal =898.488    grad(E)=104.164    E(BOND)=310.334    E(ANGL)=399.548    |
 | E(IMPR)=120.107    E(VDW )=18.987     E(CDIH)=28.831     E(NOE )=20.680     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1697.062        E(kin)=829.604       temperature=1034.637   |
 | Etotal =867.458    grad(E)=98.684     E(BOND)=265.055    E(ANGL)=450.394    |
 | E(IMPR)=88.738     E(VDW )=18.380     E(CDIH)=27.734     E(NOE )=17.156     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1695.954        E(kin)=826.385       temperature=1030.622   |
 | Etotal =869.569    grad(E)=102.437    E(BOND)=294.349    E(ANGL)=383.851    |
 | E(IMPR)=137.989    E(VDW )=18.096     E(CDIH)=24.128     E(NOE )=11.156     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1690.015        E(kin)=779.403       temperature=972.029    |
 | Etotal =910.611    grad(E)=102.084    E(BOND)=322.017    E(ANGL)=392.903    |
 | E(IMPR)=129.242    E(VDW )=17.755     E(CDIH)=26.954     E(NOE )=21.741     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1687.045        E(kin)=825.362       temperature=1029.346   |
 | Etotal =861.683    grad(E)=99.166     E(BOND)=273.694    E(ANGL)=405.021    |
 | E(IMPR)=125.394    E(VDW )=17.159     E(CDIH)=29.410     E(NOE )=11.007     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1696.283        E(kin)=809.199       temperature=1009.188   |
 | Etotal =887.084    grad(E)=99.051     E(BOND)=298.136    E(ANGL)=431.030    |
 | E(IMPR)=99.853     E(VDW )=17.321     E(CDIH)=27.231     E(NOE )=13.513     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1685.754        E(kin)=784.374       temperature=978.227    |
 | Etotal =901.380    grad(E)=103.725    E(BOND)=334.352    E(ANGL)=423.857    |
 | E(IMPR)=89.212     E(VDW )=19.682     E(CDIH)=22.635     E(NOE )=11.641     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1680.696        E(kin)=762.548       temperature=951.008    |
 | Etotal =918.148    grad(E)=102.440    E(BOND)=314.679    E(ANGL)=455.695    |
 | E(IMPR)=92.338     E(VDW )=19.472     E(CDIH)=16.879     E(NOE )=19.085     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1701.777        E(kin)=821.247       temperature=1024.213   |
 | Etotal =880.531    grad(E)=103.294    E(BOND)=302.455    E(ANGL)=390.261    |
 | E(IMPR)=128.039    E(VDW )=19.326     E(CDIH)=22.339     E(NOE )=18.110     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1700.280        E(kin)=745.454       temperature=929.689    |
 | Etotal =954.826    grad(E)=104.346    E(BOND)=337.052    E(ANGL)=448.190    |
 | E(IMPR)=107.582    E(VDW )=19.417     E(CDIH)=26.565     E(NOE )=16.020     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1708.026        E(kin)=816.275       temperature=1018.013   |
 | Etotal =891.751    grad(E)=102.041    E(BOND)=294.772    E(ANGL)=446.350    |
 | E(IMPR)=100.541    E(VDW )=17.411     E(CDIH)=24.829     E(NOE )=7.847      |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1663.050        E(kin)=856.893       temperature=1068.670   |
 | Etotal =806.157    grad(E)=97.057     E(BOND)=268.865    E(ANGL)=389.862    |
 | E(IMPR)=93.839     E(VDW )=16.989     E(CDIH)=19.513     E(NOE )=17.088     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1685.558        E(kin)=815.650       temperature=1017.234   |
 | Etotal =869.908    grad(E)=99.951     E(BOND)=317.706    E(ANGL)=409.001    |
 | E(IMPR)=87.198     E(VDW )=14.940     E(CDIH)=24.207     E(NOE )=16.856     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1689.861        E(kin)=829.604       temperature=1034.636   |
 | Etotal =860.257    grad(E)=95.765     E(BOND)=299.473    E(ANGL)=415.352    |
 | E(IMPR)=81.079     E(VDW )=15.780     E(CDIH)=25.292     E(NOE )=23.281     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1711.913        E(kin)=836.622       temperature=1043.389   |
 | Etotal =875.291    grad(E)=103.276    E(BOND)=288.861    E(ANGL)=426.999    |
 | E(IMPR)=106.899    E(VDW )=16.734     E(CDIH)=21.527     E(NOE )=14.271     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1709.348        E(kin)=836.412       temperature=1043.127   |
 | Etotal =872.936    grad(E)=103.606    E(BOND)=268.056    E(ANGL)=446.038    |
 | E(IMPR)=101.779    E(VDW )=17.903     E(CDIH)=26.343     E(NOE )=12.817     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1688.938        E(kin)=837.374       temperature=1044.327   |
 | Etotal =851.564    grad(E)=100.477    E(BOND)=272.511    E(ANGL)=422.841    |
 | E(IMPR)=98.179     E(VDW )=17.698     E(CDIH)=26.563     E(NOE )=13.772     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1697.038        E(kin)=768.829       temperature=958.841    |
 | Etotal =928.209    grad(E)=104.307    E(BOND)=344.413    E(ANGL)=406.358    |
 | E(IMPR)=119.420    E(VDW )=19.207     E(CDIH)=22.175     E(NOE )=16.636     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1693.061        E(kin)=823.823       temperature=1027.427   |
 | Etotal =869.238    grad(E)=101.118    E(BOND)=276.853    E(ANGL)=440.465    |
 | E(IMPR)=97.892     E(VDW )=18.653     E(CDIH)=18.127     E(NOE )=17.249     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1715.315        E(kin)=798.439       temperature=995.769    |
 | Etotal =916.876    grad(E)=105.537    E(BOND)=303.559    E(ANGL)=433.990    |
 | E(IMPR)=112.848    E(VDW )=20.299     E(CDIH)=25.327     E(NOE )=20.853     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1726.989        E(kin)=821.137       temperature=1024.076   |
 | Etotal =905.853    grad(E)=105.845    E(BOND)=298.607    E(ANGL)=428.180    |
 | E(IMPR)=120.539    E(VDW )=19.936     E(CDIH)=22.390     E(NOE )=16.201     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1709.530        E(kin)=801.890       temperature=1000.073   |
 | Etotal =907.640    grad(E)=101.411    E(BOND)=319.226    E(ANGL)=403.448    |
 | E(IMPR)=115.086    E(VDW )=18.184     E(CDIH)=23.380     E(NOE )=28.315     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1694.170        E(kin)=817.935       temperature=1020.083   |
 | Etotal =876.235    grad(E)=99.132     E(BOND)=297.629    E(ANGL)=418.733    |
 | E(IMPR)=100.875    E(VDW )=17.399     E(CDIH)=18.921     E(NOE )=22.678     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1720.591        E(kin)=770.391       temperature=960.789    |
 | Etotal =950.200    grad(E)=105.229    E(BOND)=338.280    E(ANGL)=447.572    |
 | E(IMPR)=89.954     E(VDW )=18.159     E(CDIH)=27.930     E(NOE )=28.306     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1722.695        E(kin)=760.629       temperature=948.614    |
 | Etotal =962.066    grad(E)=105.804    E(BOND)=331.123    E(ANGL)=438.530    |
 | E(IMPR)=132.212    E(VDW )=18.981     E(CDIH)=28.358     E(NOE )=12.862     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1733.079        E(kin)=788.704       temperature=983.629    |
 | Etotal =944.375    grad(E)=107.718    E(BOND)=325.492    E(ANGL)=386.312    |
 | E(IMPR)=162.276    E(VDW )=19.241     E(CDIH)=33.623     E(NOE )=17.431     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1700.275        E(kin)=842.925       temperature=1051.249   |
 | Etotal =857.351    grad(E)=106.082    E(BOND)=273.068    E(ANGL)=409.636    |
 | E(IMPR)=121.008    E(VDW )=19.772     E(CDIH)=21.759     E(NOE )=12.107     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1680.964        E(kin)=757.738       temperature=945.009    |
 | Etotal =923.226    grad(E)=102.287    E(BOND)=293.796    E(ANGL)=435.235    |
 | E(IMPR)=142.230    E(VDW )=20.511     E(CDIH)=17.013     E(NOE )=14.440     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1711.899        E(kin)=822.586       temperature=1025.884   |
 | Etotal =889.313    grad(E)=107.110    E(BOND)=314.333    E(ANGL)=393.104    |
 | E(IMPR)=124.250    E(VDW )=20.968     E(CDIH)=23.810     E(NOE )=12.848     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1708.841        E(kin)=810.475       temperature=1010.779   |
 | Etotal =898.367    grad(E)=105.125    E(BOND)=297.318    E(ANGL)=426.836    |
 | E(IMPR)=115.658    E(VDW )=22.216     E(CDIH)=21.528     E(NOE )=14.810     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1722.573        E(kin)=782.738       temperature=976.188    |
 | Etotal =939.835    grad(E)=110.375    E(BOND)=323.455    E(ANGL)=410.009    |
 | E(IMPR)=140.199    E(VDW )=21.579     E(CDIH)=20.662     E(NOE )=23.930     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1717.651        E(kin)=788.797       temperature=983.744    |
 | Etotal =928.854    grad(E)=109.307    E(BOND)=311.423    E(ANGL)=405.691    |
 | E(IMPR)=150.119    E(VDW )=19.482     E(CDIH)=25.317     E(NOE )=16.822     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1729.953        E(kin)=782.633       temperature=976.057    |
 | Etotal =947.320    grad(E)=110.230    E(BOND)=329.414    E(ANGL)=436.594    |
 | E(IMPR)=119.459    E(VDW )=18.490     E(CDIH)=26.708     E(NOE )=16.655     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1730.345        E(kin)=833.477       temperature=1039.466   |
 | Etotal =896.869    grad(E)=102.179    E(BOND)=270.404    E(ANGL)=438.880    |
 | E(IMPR)=115.032    E(VDW )=17.829     E(CDIH)=29.669     E(NOE )=25.055     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1740.674        E(kin)=751.454       temperature=937.172    |
 | Etotal =989.220    grad(E)=110.081    E(BOND)=361.968    E(ANGL)=421.368    |
 | E(IMPR)=125.963    E(VDW )=18.298     E(CDIH)=43.140     E(NOE )=18.483     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1735.586        E(kin)=799.465       temperature=997.049    |
 | Etotal =936.121    grad(E)=104.616    E(BOND)=338.012    E(ANGL)=410.466    |
 | E(IMPR)=125.866    E(VDW )=18.318     E(CDIH)=29.319     E(NOE )=14.139     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1731.223        E(kin)=759.153       temperature=946.773    |
 | Etotal =972.070    grad(E)=108.201    E(BOND)=346.739    E(ANGL)=448.824    |
 | E(IMPR)=113.335    E(VDW )=18.724     E(CDIH)=20.377     E(NOE )=24.071     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1719.525        E(kin)=826.049       temperature=1030.203   |
 | Etotal =893.476    grad(E)=99.679     E(BOND)=323.740    E(ANGL)=405.694    |
 | E(IMPR)=103.233    E(VDW )=20.104     E(CDIH)=17.475     E(NOE )=23.229     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1700.576        E(kin)=812.228       temperature=1012.966   |
 | Etotal =888.348    grad(E)=101.567    E(BOND)=301.757    E(ANGL)=420.633    |
 | E(IMPR)=107.993    E(VDW )=20.579     E(CDIH)=16.201     E(NOE )=21.184     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1714.322        E(kin)=782.640       temperature=976.065    |
 | Etotal =931.682    grad(E)=105.581    E(BOND)=295.523    E(ANGL)=435.905    |
 | E(IMPR)=127.594    E(VDW )=21.897     E(CDIH)=22.894     E(NOE )=27.870     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1725.960        E(kin)=819.680       temperature=1022.260   |
 | Etotal =906.280    grad(E)=104.129    E(BOND)=321.784    E(ANGL)=381.702    |
 | E(IMPR)=137.664    E(VDW )=20.883     E(CDIH)=18.843     E(NOE )=25.405     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1720.602        E(kin)=796.625       temperature=993.507    |
 | Etotal =923.976    grad(E)=107.307    E(BOND)=256.743    E(ANGL)=450.986    |
 | E(IMPR)=158.201    E(VDW )=22.096     E(CDIH)=11.833     E(NOE )=24.118     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1745.478        E(kin)=764.685       temperature=953.672    |
 | Etotal =980.793    grad(E)=109.003    E(BOND)=266.813    E(ANGL)=508.262    |
 | E(IMPR)=133.745    E(VDW )=21.097     E(CDIH)=18.160     E(NOE )=32.717     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1712.679        E(kin)=800.376       temperature=998.184    |
 | Etotal =912.303    grad(E)=102.207    E(BOND)=298.912    E(ANGL)=412.005    |
 | E(IMPR)=147.655    E(VDW )=20.418     E(CDIH)=13.135     E(NOE )=20.178     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1711.796        E(kin)=830.722       temperature=1036.031   |
 | Etotal =881.074    grad(E)=100.453    E(BOND)=279.853    E(ANGL)=427.217    |
 | E(IMPR)=116.948    E(VDW )=19.281     E(CDIH)=15.932     E(NOE )=21.843     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1692.008        E(kin)=843.891       temperature=1052.454   |
 | Etotal =848.118    grad(E)=99.186     E(BOND)=273.428    E(ANGL)=419.388    |
 | E(IMPR)=94.120     E(VDW )=19.013     E(CDIH)=19.716     E(NOE )=22.452     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1704.820        E(kin)=819.938       temperature=1022.582   |
 | Etotal =884.882    grad(E)=101.660    E(BOND)=302.974    E(ANGL)=401.594    |
 | E(IMPR)=123.646    E(VDW )=19.156     E(CDIH)=17.137     E(NOE )=20.375     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1738.045        E(kin)=790.008       temperature=985.254    |
 | Etotal =948.037    grad(E)=104.761    E(BOND)=306.338    E(ANGL)=445.989    |
 | E(IMPR)=117.114    E(VDW )=18.709     E(CDIH)=17.298     E(NOE )=42.589     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1722.569        E(kin)=762.955       temperature=951.515    |
 | Etotal =959.614    grad(E)=105.758    E(BOND)=293.655    E(ANGL)=467.438    |
 | E(IMPR)=131.866    E(VDW )=18.166     E(CDIH)=11.637     E(NOE )=36.851     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1741.268        E(kin)=789.372       temperature=984.461    |
 | Etotal =951.896    grad(E)=104.796    E(BOND)=326.929    E(ANGL)=440.434    |
 | E(IMPR)=119.057    E(VDW )=18.158     E(CDIH)=12.881     E(NOE )=34.436     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1713.443        E(kin)=826.732       temperature=1031.055   |
 | Etotal =886.711    grad(E)=99.749     E(BOND)=311.827    E(ANGL)=424.241    |
 | E(IMPR)=95.117     E(VDW )=16.894     E(CDIH)=14.343     E(NOE )=24.289     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1727.611        E(kin)=764.650       temperature=953.629    |
 | Etotal =962.961    grad(E)=105.025    E(BOND)=317.787    E(ANGL)=447.546    |
 | E(IMPR)=131.688    E(VDW )=16.103     E(CDIH)=20.459     E(NOE )=29.377     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1726.761        E(kin)=791.180       temperature=986.716    |
 | Etotal =935.581    grad(E)=102.634    E(BOND)=307.502    E(ANGL)=457.672    |
 | E(IMPR)=102.207    E(VDW )=15.888     E(CDIH)=21.213     E(NOE )=31.099     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1740.156        E(kin)=753.667       temperature=939.932    |
 | Etotal =986.489    grad(E)=104.620    E(BOND)=370.805    E(ANGL)=437.437    |
 | E(IMPR)=110.635    E(VDW )=17.033     E(CDIH)=17.262     E(NOE )=33.318     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1717.154        E(kin)=801.873       temperature=1000.052   |
 | Etotal =915.281    grad(E)=107.209    E(BOND)=341.236    E(ANGL)=393.481    |
 | E(IMPR)=114.616    E(VDW )=15.923     E(CDIH)=18.797     E(NOE )=31.229     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1699.551        E(kin)=822.135       temperature=1025.321   |
 | Etotal =877.416    grad(E)=99.643     E(BOND)=330.455    E(ANGL)=393.877    |
 | E(IMPR)=107.459    E(VDW )=17.000     E(CDIH)=15.586     E(NOE )=13.038     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1700.851        E(kin)=806.024       temperature=1005.228   |
 | Etotal =894.828    grad(E)=100.112    E(BOND)=322.381    E(ANGL)=405.020    |
 | E(IMPR)=109.453    E(VDW )=16.462     E(CDIH)=19.417     E(NOE )=22.094     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1711.515        E(kin)=829.208       temperature=1034.142   |
 | Etotal =882.307    grad(E)=100.678    E(BOND)=308.090    E(ANGL)=384.157    |
 | E(IMPR)=131.462    E(VDW )=17.327     E(CDIH)=16.943     E(NOE )=24.327     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1708.340        E(kin)=811.064       temperature=1011.514   |
 | Etotal =897.275    grad(E)=104.070    E(BOND)=293.314    E(ANGL)=429.834    |
 | E(IMPR)=114.235    E(VDW )=17.037     E(CDIH)=15.728     E(NOE )=27.128     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1710.558        E(kin)=836.596       temperature=1043.356   |
 | Etotal =873.962    grad(E)=102.178    E(BOND)=291.108    E(ANGL)=415.942    |
 | E(IMPR)=102.292    E(VDW )=16.420     E(CDIH)=19.403     E(NOE )=28.797     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1706.490        E(kin)=729.307       temperature=909.551    |
 | Etotal =977.183    grad(E)=108.479    E(BOND)=358.143    E(ANGL)=447.641    |
 | E(IMPR)=113.311    E(VDW )=17.935     E(CDIH)=22.546     E(NOE )=17.607     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1701.520        E(kin)=824.508       temperature=1028.281   |
 | Etotal =877.011    grad(E)=100.187    E(BOND)=274.930    E(ANGL)=431.008    |
 | E(IMPR)=113.553    E(VDW )=18.559     E(CDIH)=19.265     E(NOE )=19.698     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1713.609        E(kin)=806.236       temperature=1005.493   |
 | Etotal =907.373    grad(E)=105.765    E(BOND)=308.059    E(ANGL)=423.891    |
 | E(IMPR)=106.247    E(VDW )=18.583     E(CDIH)=24.883     E(NOE )=25.710     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1719.389        E(kin)=804.401       temperature=1003.205   |
 | Etotal =914.988    grad(E)=107.168    E(BOND)=305.129    E(ANGL)=457.225    |
 | E(IMPR)=96.264     E(VDW )=18.558     E(CDIH)=22.426     E(NOE )=15.387     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1719.691        E(kin)=813.310       temperature=1014.316   |
 | Etotal =906.381    grad(E)=106.684    E(BOND)=290.399    E(ANGL)=434.763    |
 | E(IMPR)=127.370    E(VDW )=17.092     E(CDIH)=13.410     E(NOE )=23.347     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1702.777        E(kin)=798.360       temperature=995.670    |
 | Etotal =904.417    grad(E)=105.995    E(BOND)=298.640    E(ANGL)=426.862    |
 | E(IMPR)=124.413    E(VDW )=15.978     E(CDIH)=12.305     E(NOE )=26.219     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1690.784        E(kin)=755.993       temperature=942.832    |
 | Etotal =934.791    grad(E)=108.243    E(BOND)=330.810    E(ANGL)=431.232    |
 | E(IMPR)=130.385    E(VDW )=15.066     E(CDIH)=14.119     E(NOE )=13.179     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1731.538        E(kin)=803.902       temperature=1002.582   |
 | Etotal =927.636    grad(E)=108.586    E(BOND)=308.598    E(ANGL)=436.020    |
 | E(IMPR)=124.972    E(VDW )=15.449     E(CDIH)=16.256     E(NOE )=26.340     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1721.251        E(kin)=793.795       temperature=989.977    |
 | Etotal =927.456    grad(E)=109.806    E(BOND)=316.690    E(ANGL)=446.981    |
 | E(IMPR)=108.716    E(VDW )=16.234     E(CDIH)=16.019     E(NOE )=22.816     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1720.676        E(kin)=837.977       temperature=1045.078   |
 | Etotal =882.700    grad(E)=103.018    E(BOND)=291.355    E(ANGL)=440.667    |
 | E(IMPR)=90.701     E(VDW )=16.558     E(CDIH)=18.068     E(NOE )=25.351     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1705.416        E(kin)=770.610       temperature=961.062    |
 | Etotal =934.806    grad(E)=105.860    E(BOND)=326.498    E(ANGL)=430.680    |
 | E(IMPR)=114.743    E(VDW )=16.744     E(CDIH)=16.344     E(NOE )=29.797     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1712.788        E(kin)=791.835       temperature=987.533    |
 | Etotal =920.954    grad(E)=103.112    E(BOND)=322.391    E(ANGL)=418.681    |
 | E(IMPR)=120.527    E(VDW )=16.491     E(CDIH)=21.954     E(NOE )=20.909     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1719.052        E(kin)=777.543       temperature=969.709    |
 | Etotal =941.508    grad(E)=109.748    E(BOND)=318.165    E(ANGL)=473.418    |
 | E(IMPR)=96.948     E(VDW )=17.454     E(CDIH)=25.305     E(NOE )=10.218     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1699.111        E(kin)=796.470       temperature=993.313    |
 | Etotal =902.642    grad(E)=103.164    E(BOND)=310.838    E(ANGL)=436.590    |
 | E(IMPR)=96.005     E(VDW )=16.715     E(CDIH)=24.781     E(NOE )=17.713     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1714.452        E(kin)=805.317       temperature=1004.347   |
 | Etotal =909.135    grad(E)=106.959    E(BOND)=304.620    E(ANGL)=432.419    |
 | E(IMPR)=111.724    E(VDW )=16.688     E(CDIH)=22.048     E(NOE )=21.635     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1710.449        E(kin)=806.052       temperature=1005.263   |
 | Etotal =904.398    grad(E)=103.708    E(BOND)=290.690    E(ANGL)=435.782    |
 | E(IMPR)=115.535    E(VDW )=16.528     E(CDIH)=21.331     E(NOE )=24.532     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1692.633        E(kin)=827.317       temperature=1031.784   |
 | Etotal =865.316    grad(E)=100.310    E(BOND)=290.839    E(ANGL)=416.201    |
 | E(IMPR)=99.777     E(VDW )=15.903     E(CDIH)=18.849     E(NOE )=23.747     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1709.527        E(kin)=811.387       temperature=1011.917   |
 | Etotal =898.140    grad(E)=105.432    E(BOND)=282.331    E(ANGL)=444.270    |
 | E(IMPR)=115.654    E(VDW )=16.210     E(CDIH)=22.681     E(NOE )=16.994     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1720.454        E(kin)=807.992       temperature=1007.682   |
 | Etotal =912.462    grad(E)=103.568    E(BOND)=275.474    E(ANGL)=459.662    |
 | E(IMPR)=117.368    E(VDW )=17.996     E(CDIH)=23.691     E(NOE )=18.272     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1720.762        E(kin)=734.753       temperature=916.343    |
 | Etotal =986.009    grad(E)=112.016    E(BOND)=306.779    E(ANGL)=506.155    |
 | E(IMPR)=114.851    E(VDW )=18.628     E(CDIH)=21.817     E(NOE )=17.779     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1711.402        E(kin)=775.314       temperature=966.928    |
 | Etotal =936.089    grad(E)=103.373    E(BOND)=344.210    E(ANGL)=393.478    |
 | E(IMPR)=132.074    E(VDW )=19.709     E(CDIH)=25.840     E(NOE )=20.778     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1728.135        E(kin)=822.851       temperature=1026.214   |
 | Etotal =905.284    grad(E)=103.974    E(BOND)=294.042    E(ANGL)=415.502    |
 | E(IMPR)=137.087    E(VDW )=21.072     E(CDIH)=20.650     E(NOE )=16.932     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1701.256        E(kin)=872.247       temperature=1087.819   |
 | Etotal =829.009    grad(E)=100.428    E(BOND)=316.445    E(ANGL)=376.690    |
 | E(IMPR)=81.556     E(VDW )=20.400     E(CDIH)=14.383     E(NOE )=19.534     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1713.934        E(kin)=822.287       temperature=1025.510   |
 | Etotal =891.648    grad(E)=104.390    E(BOND)=304.641    E(ANGL)=425.289    |
 | E(IMPR)=105.861    E(VDW )=20.803     E(CDIH)=15.780     E(NOE )=19.274     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1696.618        E(kin)=806.728       temperature=1006.106   |
 | Etotal =889.890    grad(E)=99.954     E(BOND)=285.003    E(ANGL)=415.095    |
 | E(IMPR)=118.801    E(VDW )=21.109     E(CDIH)=19.873     E(NOE )=30.008     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1714.486        E(kin)=790.300       temperature=985.618    |
 | Etotal =924.186    grad(E)=105.933    E(BOND)=335.865    E(ANGL)=397.018    |
 | E(IMPR)=126.627    E(VDW )=23.487     E(CDIH)=18.738     E(NOE )=22.450     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1730.431        E(kin)=812.352       temperature=1013.121   |
 | Etotal =918.079    grad(E)=106.505    E(BOND)=356.571    E(ANGL)=388.195    |
 | E(IMPR)=114.499    E(VDW )=26.244     E(CDIH)=18.753     E(NOE )=13.817     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1712.136        E(kin)=750.010       temperature=935.371    |
 | Etotal =962.126    grad(E)=106.992    E(BOND)=353.374    E(ANGL)=407.765    |
 | E(IMPR)=151.200    E(VDW )=25.883     E(CDIH)=14.859     E(NOE )=9.045      |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1692.836        E(kin)=839.390       temperature=1046.841   |
 | Etotal =853.445    grad(E)=100.849    E(BOND)=291.965    E(ANGL)=390.296    |
 | E(IMPR)=113.980    E(VDW )=23.971     E(CDIH)=19.938     E(NOE )=13.296     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1710.253        E(kin)=776.886       temperature=968.889    |
 | Etotal =933.367    grad(E)=103.046    E(BOND)=345.135    E(ANGL)=402.804    |
 | E(IMPR)=131.233    E(VDW )=25.244     E(CDIH)=15.429     E(NOE )=13.523     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1694.162        E(kin)=786.147       temperature=980.439    |
 | Etotal =908.015    grad(E)=102.240    E(BOND)=298.386    E(ANGL)=436.740    |
 | E(IMPR)=115.285    E(VDW )=23.151     E(CDIH)=16.809     E(NOE )=17.644     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1693.905        E(kin)=885.620       temperature=1104.497   |
 | Etotal =808.285    grad(E)=92.307     E(BOND)=262.899    E(ANGL)=388.653    |
 | E(IMPR)=100.295    E(VDW )=20.396     E(CDIH)=18.290     E(NOE )=17.752     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1708.154        E(kin)=794.187       temperature=990.466    |
 | Etotal =913.967    grad(E)=105.579    E(BOND)=310.250    E(ANGL)=434.153    |
 | E(IMPR)=109.764    E(VDW )=18.040     E(CDIH)=18.778     E(NOE )=22.982     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2399.941        E(kin)=786.795       temperature=981.248    |
 | Etotal =1613.146   grad(E)=111.435    E(BOND)=292.192    E(ANGL)=467.884    |
 | E(IMPR)=91.308     E(VDW )=11.327     E(CDIH)=735.563    E(NOE )=14.872     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1570.704        E(kin)=779.289       temperature=971.887    |
 | Etotal =791.415    grad(E)=89.426     E(BOND)=210.533    E(ANGL)=348.658    |
 | E(IMPR)=75.453     E(VDW )=7.981      E(CDIH)=25.800     E(NOE )=122.989    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02304     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1573.275        E(kin)=779.289       temperature=971.887    |
 | Etotal =793.986    grad(E)=89.426     E(BOND)=210.533    E(ANGL)=348.658    |
 | E(IMPR)=75.453     E(VDW )=10.552     E(CDIH)=25.800     E(NOE )=122.989    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1532.324        E(kin)=698.046       temperature=870.564    |
 | Etotal =834.278    grad(E)=86.734     E(BOND)=222.137    E(ANGL)=359.610    |
 | E(IMPR)=87.804     E(VDW )=16.772     E(CDIH)=60.073     E(NOE )=87.883     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967294     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1537.995        E(kin)=698.046       temperature=870.564    |
 | Etotal =839.949    grad(E)=86.736     E(BOND)=222.137    E(ANGL)=359.610    |
 | E(IMPR)=87.804     E(VDW )=22.443     E(CDIH)=60.073     E(NOE )=87.883     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1506.142        E(kin)=658.257       temperature=820.942    |
 | Etotal =847.885    grad(E)=87.102     E(BOND)=238.189    E(ANGL)=347.155    |
 | E(IMPR)=84.926     E(VDW )=21.947     E(CDIH)=36.829     E(NOE )=118.839    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.965814     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1513.538        E(kin)=658.257       temperature=820.942    |
 | Etotal =855.281    grad(E)=87.101     E(BOND)=238.189    E(ANGL)=347.155    |
 | E(IMPR)=84.926     E(VDW )=29.343     E(CDIH)=36.829     E(NOE )=118.839    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1333.581        E(kin)=656.185       temperature=818.357    |
 | Etotal =677.396    grad(E)=77.934     E(BOND)=180.923    E(ANGL)=319.769    |
 | E(IMPR)=76.825     E(VDW )=13.890     E(CDIH)=11.638     E(NOE )=74.352     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02295     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1337.672        E(kin)=656.185       temperature=818.357    |
 | Etotal =681.487    grad(E)=77.937     E(BOND)=180.923    E(ANGL)=319.769    |
 | E(IMPR)=76.825     E(VDW )=17.981     E(CDIH)=11.638     E(NOE )=74.352     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1344.458        E(kin)=613.517       temperature=765.144    |
 | Etotal =730.941    grad(E)=85.520     E(BOND)=225.152    E(ANGL)=297.351    |
 | E(IMPR)=78.749     E(VDW )=17.758     E(CDIH)=45.914     E(NOE )=66.019     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02019     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1349.656        E(kin)=613.517       temperature=765.144    |
 | Etotal =736.139    grad(E)=85.522     E(BOND)=225.152    E(ANGL)=297.351    |
 | E(IMPR)=78.749     E(VDW )=22.955     E(CDIH)=45.914     E(NOE )=66.019     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1232.782        E(kin)=586.764       temperature=731.779    |
 | Etotal =646.018    grad(E)=75.681     E(BOND)=177.339    E(ANGL)=294.138    |
 | E(IMPR)=68.523     E(VDW )=16.464     E(CDIH)=28.430     E(NOE )=61.123     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04540     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1237.246        E(kin)=586.764       temperature=731.779    |
 | Etotal =650.482    grad(E)=75.686     E(BOND)=177.339    E(ANGL)=294.138    |
 | E(IMPR)=68.523     E(VDW )=20.928     E(CDIH)=28.430     E(NOE )=61.123     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1186.115        E(kin)=524.104       temperature=653.633    |
 | Etotal =662.011    grad(E)=75.988     E(BOND)=187.241    E(ANGL)=301.816    |
 | E(IMPR)=56.495     E(VDW )=36.022     E(CDIH)=32.426     E(NOE )=48.011     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00559     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1197.145        E(kin)=524.104       temperature=653.633    |
 | Etotal =673.041    grad(E)=75.994     E(BOND)=187.241    E(ANGL)=301.816    |
 | E(IMPR)=56.495     E(VDW )=47.052     E(CDIH)=32.426     E(NOE )=48.011     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1084.835        E(kin)=490.379       temperature=611.573    |
 | Etotal =594.456    grad(E)=73.487     E(BOND)=176.232    E(ANGL)=246.114    |
 | E(IMPR)=59.330     E(VDW )=18.669     E(CDIH)=19.588     E(NOE )=74.524     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01929     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1089.375        E(kin)=490.379       temperature=611.573    |
 | Etotal =598.996    grad(E)=73.483     E(BOND)=176.232    E(ANGL)=246.114    |
 | E(IMPR)=59.330     E(VDW )=23.209     E(CDIH)=19.588     E(NOE )=74.524     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1013.318        E(kin)=430.564       temperature=536.976    |
 | Etotal =582.754    grad(E)=76.496     E(BOND)=162.732    E(ANGL)=227.544    |
 | E(IMPR)=78.445     E(VDW )=18.411     E(CDIH)=14.117     E(NOE )=81.505     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.976319     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1017.123        E(kin)=430.564       temperature=536.976    |
 | Etotal =586.559    grad(E)=76.504     E(BOND)=162.732    E(ANGL)=227.544    |
 | E(IMPR)=78.445     E(VDW )=22.217     E(CDIH)=14.117     E(NOE )=81.505     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=953.752         E(kin)=389.148       temperature=485.323    |
 | Etotal =564.604    grad(E)=76.599     E(BOND)=133.026    E(ANGL)=221.823    |
 | E(IMPR)=75.518     E(VDW )=28.965     E(CDIH)=40.325     E(NOE )=64.948     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.970647     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=960.127         E(kin)=389.148       temperature=485.323    |
 | Etotal =570.979    grad(E)=76.602     E(BOND)=133.026    E(ANGL)=221.823    |
 | E(IMPR)=75.518     E(VDW )=35.340     E(CDIH)=40.325     E(NOE )=64.948     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=853.486         E(kin)=364.614       temperature=454.726    |
 | Etotal =488.872    grad(E)=66.543     E(BOND)=139.962    E(ANGL)=183.500    |
 | E(IMPR)=47.457     E(VDW )=21.595     E(CDIH)=6.866      E(NOE )=89.492     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01050     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=856.822         E(kin)=364.614       temperature=454.726    |
 | Etotal =492.208    grad(E)=66.556     E(BOND)=139.962    E(ANGL)=183.500    |
 | E(IMPR)=47.457     E(VDW )=24.931     E(CDIH)=6.866      E(NOE )=89.492     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=777.347         E(kin)=321.327       temperature=400.741    |
 | Etotal =456.021    grad(E)=66.441     E(BOND)=132.580    E(ANGL)=172.394    |
 | E(IMPR)=45.132     E(VDW )=25.222     E(CDIH)=10.084     E(NOE )=70.609     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00185     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=781.344         E(kin)=321.327       temperature=400.741    |
 | Etotal =460.018    grad(E)=66.437     E(BOND)=132.580    E(ANGL)=172.394    |
 | E(IMPR)=45.132     E(VDW )=29.218     E(CDIH)=10.084     E(NOE )=70.609     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=689.199         E(kin)=265.212       temperature=330.758    |
 | Etotal =423.987    grad(E)=63.008     E(BOND)=111.263    E(ANGL)=166.349    |
 | E(IMPR)=47.037     E(VDW )=26.862     E(CDIH)=17.542     E(NOE )=54.933     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.945022     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=693.900         E(kin)=265.212       temperature=330.758    |
 | Etotal =428.688    grad(E)=63.033     E(BOND)=111.263    E(ANGL)=166.349    |
 | E(IMPR)=47.037     E(VDW )=31.563     E(CDIH)=17.542     E(NOE )=54.933     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=593.837         E(kin)=225.251       temperature=280.921    |
 | Etotal =368.586    grad(E)=55.608     E(BOND)=88.400     E(ANGL)=137.508    |
 | E(IMPR)=41.280     E(VDW )=19.750     E(CDIH)=10.219     E(NOE )=71.428     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.936403     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=594.873         E(kin)=225.251       temperature=280.921    |
 | Etotal =369.622    grad(E)=55.618     E(BOND)=88.400     E(ANGL)=137.508    |
 | E(IMPR)=41.280     E(VDW )=20.786     E(CDIH)=10.219     E(NOE )=71.428     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=517.583         E(kin)=194.680       temperature=242.794    |
 | Etotal =322.904    grad(E)=51.850     E(BOND)=74.799     E(ANGL)=131.007    |
 | E(IMPR)=31.230     E(VDW )=17.429     E(CDIH)=8.525      E(NOE )=59.914     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.971175     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=518.036         E(kin)=194.680       temperature=242.794    |
 | Etotal =323.356    grad(E)=51.855     E(BOND)=74.799     E(ANGL)=131.007    |
 | E(IMPR)=31.230     E(VDW )=17.882     E(CDIH)=8.525      E(NOE )=59.914     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=430.846         E(kin)=147.464       temperature=183.909    |
 | Etotal =283.382    grad(E)=48.189     E(BOND)=63.007     E(ANGL)=106.336    |
 | E(IMPR)=24.999     E(VDW )=12.419     E(CDIH)=14.720     E(NOE )=61.901     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.919546     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=429.496         E(kin)=147.464       temperature=183.909    |
 | Etotal =282.032    grad(E)=48.215     E(BOND)=63.007     E(ANGL)=106.336    |
 | E(IMPR)=24.999     E(VDW )=11.069     E(CDIH)=14.720     E(NOE )=61.901     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=354.203         E(kin)=121.649       temperature=151.713    |
 | Etotal =232.554    grad(E)=41.775     E(BOND)=53.385     E(ANGL)=77.102     |
 | E(IMPR)=16.952     E(VDW )=7.008      E(CDIH)=11.421     E(NOE )=66.685     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01142     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=352.409         E(kin)=121.649       temperature=151.713    |
 | Etotal =230.760    grad(E)=41.763     E(BOND)=53.385     E(ANGL)=77.102     |
 | E(IMPR)=16.952     E(VDW )=5.214      E(CDIH)=11.421     E(NOE )=66.685     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=260.759         E(kin)=81.884        temperature=102.121    |
 | Etotal =178.875    grad(E)=33.070     E(BOND)=30.371     E(ANGL)=60.890     |
 | E(IMPR)=12.012     E(VDW )=5.464      E(CDIH)=13.014     E(NOE )=57.124     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02121     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =127.947    grad(E)=3.404      E(BOND)=4.566      E(ANGL)=21.880     |
 | E(IMPR)=4.165      E(VDW )=25.993     E(CDIH)=11.835     E(NOE )=59.509     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.053    grad(E)=1.798      E(BOND)=4.306      E(ANGL)=21.516     |
 | E(IMPR)=3.216      E(VDW )=21.635     E(CDIH)=11.484     E(NOE )=59.895     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.176    grad(E)=1.580      E(BOND)=4.450      E(ANGL)=21.399     |
 | E(IMPR)=3.003      E(VDW )=18.665     E(CDIH)=11.775     E(NOE )=59.884     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.254    grad(E)=1.386      E(BOND)=4.634      E(ANGL)=20.478     |
 | E(IMPR)=2.916      E(VDW )=17.293     E(CDIH)=12.588     E(NOE )=59.345     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.130    grad(E)=1.160      E(BOND)=4.482      E(ANGL)=19.793     |
 | E(IMPR)=2.773      E(VDW )=17.052     E(CDIH)=12.633     E(NOE )=59.396     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.165    grad(E)=0.777      E(BOND)=4.467      E(ANGL)=19.390     |
 | E(IMPR)=2.729      E(VDW )=16.528     E(CDIH)=12.214     E(NOE )=59.836     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.423    grad(E)=0.916      E(BOND)=4.269      E(ANGL)=19.356     |
 | E(IMPR)=2.729      E(VDW )=15.574     E(CDIH)=11.985     E(NOE )=60.510     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.752    grad(E)=0.908      E(BOND)=4.309      E(ANGL)=19.518     |
 | E(IMPR)=2.653      E(VDW )=14.820     E(CDIH)=11.938     E(NOE )=60.515     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.181    grad(E)=0.859      E(BOND)=4.156      E(ANGL)=18.997     |
 | E(IMPR)=2.621      E(VDW )=14.772     E(CDIH)=11.704     E(NOE )=60.930     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.535    grad(E)=0.709      E(BOND)=4.082      E(ANGL)=18.561     |
 | E(IMPR)=2.595      E(VDW )=14.216     E(CDIH)=11.926     E(NOE )=61.155     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.216    grad(E)=0.579      E(BOND)=4.099      E(ANGL)=18.363     |
 | E(IMPR)=2.688      E(VDW )=14.022     E(CDIH)=12.064     E(NOE )=60.979     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.901    grad(E)=0.782      E(BOND)=4.238      E(ANGL)=18.620     |
 | E(IMPR)=2.699      E(VDW )=13.748     E(CDIH)=11.860     E(NOE )=60.736     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.602    grad(E)=0.623      E(BOND)=4.173      E(ANGL)=18.892     |
 | E(IMPR)=2.781      E(VDW )=13.476     E(CDIH)=11.918     E(NOE )=60.362     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.366    grad(E)=0.763      E(BOND)=4.194      E(ANGL)=18.894     |
 | E(IMPR)=2.776      E(VDW )=13.108     E(CDIH)=12.386     E(NOE )=60.009     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.173    grad(E)=0.466      E(BOND)=4.105      E(ANGL)=18.957     |
 | E(IMPR)=2.772      E(VDW )=13.156     E(CDIH)=12.308     E(NOE )=59.874     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.997    grad(E)=0.303      E(BOND)=4.080      E(ANGL)=18.795     |
 | E(IMPR)=2.720      E(VDW )=13.230     E(CDIH)=12.231     E(NOE )=59.942     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.893    grad(E)=0.313      E(BOND)=4.003      E(ANGL)=18.653     |
 | E(IMPR)=2.747      E(VDW )=13.300     E(CDIH)=12.314     E(NOE )=59.876     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.800    grad(E)=0.378      E(BOND)=3.957      E(ANGL)=18.455     |
 | E(IMPR)=2.695      E(VDW )=13.447     E(CDIH)=12.163     E(NOE )=60.082     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.702    grad(E)=0.421      E(BOND)=4.020      E(ANGL)=18.499     |
 | E(IMPR)=2.672      E(VDW )=13.496     E(CDIH)=12.007     E(NOE )=60.008     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.597    grad(E)=0.234      E(BOND)=4.054      E(ANGL)=18.580     |
 | E(IMPR)=2.699      E(VDW )=13.353     E(CDIH)=12.126     E(NOE )=59.783     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.516    grad(E)=0.325      E(BOND)=4.093      E(ANGL)=18.564     |
 | E(IMPR)=2.676      E(VDW )=13.232     E(CDIH)=12.164     E(NOE )=59.788     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.442    grad(E)=0.442      E(BOND)=4.023      E(ANGL)=18.411     |
 | E(IMPR)=2.670      E(VDW )=13.289     E(CDIH)=12.050     E(NOE )=59.999     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.383    grad(E)=0.294      E(BOND)=3.977      E(ANGL)=18.334     |
 | E(IMPR)=2.660      E(VDW )=13.305     E(CDIH)=12.072     E(NOE )=60.036     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.328    grad(E)=0.243      E(BOND)=3.960      E(ANGL)=18.215     |
 | E(IMPR)=2.678      E(VDW )=13.348     E(CDIH)=12.149     E(NOE )=59.977     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.269    grad(E)=0.300      E(BOND)=3.898      E(ANGL)=18.170     |
 | E(IMPR)=2.675      E(VDW )=13.433     E(CDIH)=12.022     E(NOE )=60.071     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.183    grad(E)=0.381      E(BOND)=3.912      E(ANGL)=18.309     |
 | E(IMPR)=2.681      E(VDW )=13.490     E(CDIH)=12.070     E(NOE )=59.720     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.059    grad(E)=0.423      E(BOND)=3.985      E(ANGL)=18.492     |
 | E(IMPR)=2.777      E(VDW )=13.554     E(CDIH)=12.246     E(NOE )=59.004     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.966    grad(E)=0.345      E(BOND)=3.906      E(ANGL)=18.445     |
 | E(IMPR)=2.769      E(VDW )=13.575     E(CDIH)=12.203     E(NOE )=59.070     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.845    grad(E)=0.422      E(BOND)=3.799      E(ANGL)=18.265     |
 | E(IMPR)=2.819      E(VDW )=13.570     E(CDIH)=12.117     E(NOE )=59.275     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.707    grad(E)=0.500      E(BOND)=3.812      E(ANGL)=18.098     |
 | E(IMPR)=2.867      E(VDW )=13.614     E(CDIH)=12.406     E(NOE )=58.909     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.585    grad(E)=0.391      E(BOND)=3.930      E(ANGL)=18.343     |
 | E(IMPR)=2.832      E(VDW )=13.549     E(CDIH)=12.447     E(NOE )=58.485     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.420    grad(E)=0.386      E(BOND)=3.922      E(ANGL)=18.520     |
 | E(IMPR)=2.792      E(VDW )=13.583     E(CDIH)=12.185     E(NOE )=58.418     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.292    grad(E)=0.412      E(BOND)=3.806      E(ANGL)=18.670     |
 | E(IMPR)=2.827      E(VDW )=13.609     E(CDIH)=12.194     E(NOE )=58.186     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.196    grad(E)=0.293      E(BOND)=3.714      E(ANGL)=18.481     |
 | E(IMPR)=2.750      E(VDW )=13.775     E(CDIH)=12.171     E(NOE )=58.304     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.102    grad(E)=0.314      E(BOND)=3.727      E(ANGL)=18.395     |
 | E(IMPR)=2.773      E(VDW )=13.827     E(CDIH)=12.086     E(NOE )=58.293     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.991    grad(E)=0.388      E(BOND)=3.791      E(ANGL)=18.295     |
 | E(IMPR)=2.806      E(VDW )=13.917     E(CDIH)=12.399     E(NOE )=57.783     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.818    grad(E)=0.508      E(BOND)=3.805      E(ANGL)=18.152     |
 | E(IMPR)=2.877      E(VDW )=13.894     E(CDIH)=12.810     E(NOE )=57.280     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.660    grad(E)=0.342      E(BOND)=3.795      E(ANGL)=18.131     |
 | E(IMPR)=2.815      E(VDW )=13.974     E(CDIH)=12.932     E(NOE )=57.012     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.534    grad(E)=0.413      E(BOND)=3.738      E(ANGL)=18.265     |
 | E(IMPR)=2.864      E(VDW )=14.120     E(CDIH)=13.068     E(NOE )=56.479     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.420    grad(E)=0.421      E(BOND)=3.713      E(ANGL)=18.420     |
 | E(IMPR)=2.902      E(VDW )=14.119     E(CDIH)=13.086     E(NOE )=56.181     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.031 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.031  E(NOE)=  39.041

 NOEPRI: RMS diff. =   0.081,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.081,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.814195E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.088  Energy=    0.015 C=    1.000 Equil=  -70.065 Delta=   -6.977
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
      7    SER  N   
 Dihedral=  162.658  Energy=    0.009 C=    1.000 Equil=  147.356 Delta=   -5.302
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.640  Energy=    0.038 C=    1.000 Equil=  -31.762 Delta=  -11.122
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   2.992
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.99157     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.369479E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.494
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.493784     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.365
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.364993     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_57.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_57.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    58.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  464245247.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.23897      0.07427     -0.01815
         ang. mom. [amu A/ps]  :  -8423.91480  28304.03020 -95816.48022
         kin. ener. [Kcal/mol] :      2.02369
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1489.275        E(kin)=709.747       temperature=885.157    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1963.282        E(kin)=775.162       temperature=966.739    |
 | Etotal =1188.120   grad(E)=57.613     E(BOND)=222.130    E(ANGL)=387.155    |
 | E(IMPR)=115.193    E(VDW )=10.644     E(CDIH)=142.580    E(NOE )=310.419    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1854.372        E(kin)=819.669       temperature=1022.245   |
 | Etotal =1034.703   grad(E)=55.426     E(BOND)=210.063    E(ANGL)=339.330    |
 | E(IMPR)=83.445     E(VDW )=12.883     E(CDIH)=96.133     E(NOE )=292.850    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1786.228        E(kin)=818.600       temperature=1020.912   |
 | Etotal =967.628    grad(E)=54.178     E(BOND)=185.729    E(ANGL)=351.782    |
 | E(IMPR)=105.474    E(VDW )=15.586     E(CDIH)=77.251     E(NOE )=231.806    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1745.956        E(kin)=811.351       temperature=1011.873   |
 | Etotal =934.604    grad(E)=55.109     E(BOND)=202.027    E(ANGL)=331.755    |
 | E(IMPR)=105.036    E(VDW )=17.410     E(CDIH)=78.627     E(NOE )=199.748    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1687.175        E(kin)=755.471       temperature=942.181    |
 | Etotal =931.704    grad(E)=56.741     E(BOND)=208.334    E(ANGL)=352.510    |
 | E(IMPR)=106.902    E(VDW )=15.995     E(CDIH)=80.435     E(NOE )=167.528    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1615.786        E(kin)=788.164       temperature=982.955    |
 | Etotal =827.621    grad(E)=54.023     E(BOND)=186.253    E(ANGL)=289.723    |
 | E(IMPR)=85.699     E(VDW )=18.715     E(CDIH)=77.003     E(NOE )=170.228    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1658.142        E(kin)=810.268       temperature=1010.521   |
 | Etotal =847.874    grad(E)=53.747     E(BOND)=185.243    E(ANGL)=330.599    |
 | E(IMPR)=88.152     E(VDW )=19.869     E(CDIH)=88.999     E(NOE )=135.012    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1678.099        E(kin)=795.185       temperature=991.711    |
 | Etotal =882.914    grad(E)=52.998     E(BOND)=183.372    E(ANGL)=339.641    |
 | E(IMPR)=112.610    E(VDW )=22.182     E(CDIH)=91.880     E(NOE )=133.230    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1722.227        E(kin)=806.964       temperature=1006.401   |
 | Etotal =915.263    grad(E)=53.629     E(BOND)=202.388    E(ANGL)=377.404    |
 | E(IMPR)=115.741    E(VDW )=23.529     E(CDIH)=87.272     E(NOE )=108.929    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1735.322        E(kin)=827.006       temperature=1031.397   |
 | Etotal =908.315    grad(E)=55.618     E(BOND)=199.419    E(ANGL)=385.550    |
 | E(IMPR)=105.242    E(VDW )=23.512     E(CDIH)=96.158     E(NOE )=98.435     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1702.726        E(kin)=790.572       temperature=985.958    |
 | Etotal =912.154    grad(E)=53.996     E(BOND)=218.743    E(ANGL)=384.571    |
 | E(IMPR)=84.324     E(VDW )=22.588     E(CDIH)=92.721     E(NOE )=109.208    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1708.285        E(kin)=798.553       temperature=995.912    |
 | Etotal =909.731    grad(E)=55.276     E(BOND)=195.323    E(ANGL)=400.718    |
 | E(IMPR)=96.631     E(VDW )=22.081     E(CDIH)=86.729     E(NOE )=108.250    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1695.924        E(kin)=808.558       temperature=1008.389   |
 | Etotal =887.366    grad(E)=53.562     E(BOND)=196.035    E(ANGL)=364.168    |
 | E(IMPR)=82.736     E(VDW )=18.869     E(CDIH)=100.360    E(NOE )=125.197    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1652.374        E(kin)=782.570       temperature=975.978    |
 | Etotal =869.804    grad(E)=55.119     E(BOND)=197.647    E(ANGL)=360.679    |
 | E(IMPR)=87.474     E(VDW )=18.493     E(CDIH)=91.145     E(NOE )=114.365    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1685.431        E(kin)=792.339       temperature=988.161    |
 | Etotal =893.092    grad(E)=53.565     E(BOND)=187.476    E(ANGL)=401.312    |
 | E(IMPR)=73.945     E(VDW )=15.798     E(CDIH)=99.455     E(NOE )=115.106    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1653.209        E(kin)=791.865       temperature=987.570    |
 | Etotal =861.344    grad(E)=54.846     E(BOND)=212.620    E(ANGL)=304.899    |
 | E(IMPR)=101.109    E(VDW )=15.487     E(CDIH)=113.513    E(NOE )=113.717    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1606.333        E(kin)=835.515       temperature=1042.008   |
 | Etotal =770.818    grad(E)=52.645     E(BOND)=198.759    E(ANGL)=270.648    |
 | E(IMPR)=69.973     E(VDW )=15.276     E(CDIH)=117.003    E(NOE )=99.157     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1694.374        E(kin)=750.413       temperature=935.874    |
 | Etotal =943.961    grad(E)=57.660     E(BOND)=208.578    E(ANGL)=401.513    |
 | E(IMPR)=94.946     E(VDW )=14.154     E(CDIH)=129.005    E(NOE )=95.764     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1682.386        E(kin)=777.042       temperature=969.083    |
 | Etotal =905.345    grad(E)=56.601     E(BOND)=227.733    E(ANGL)=323.519    |
 | E(IMPR)=98.564     E(VDW )=14.110     E(CDIH)=118.641    E(NOE )=122.779    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1668.149        E(kin)=815.841       temperature=1017.471   |
 | Etotal =852.309    grad(E)=55.183     E(BOND)=198.715    E(ANGL)=342.348    |
 | E(IMPR)=83.714     E(VDW )=14.424     E(CDIH)=100.212    E(NOE )=112.896    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1629.675        E(kin)=814.609       temperature=1015.935   |
 | Etotal =815.067    grad(E)=53.039     E(BOND)=196.783    E(ANGL)=310.343    |
 | E(IMPR)=76.929     E(VDW )=14.862     E(CDIH)=109.640    E(NOE )=106.510    |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1698.854        E(kin)=805.910       temperature=1005.086   |
 | Etotal =892.944    grad(E)=54.627     E(BOND)=193.490    E(ANGL)=376.313    |
 | E(IMPR)=111.708    E(VDW )=17.562     E(CDIH)=101.129    E(NOE )=92.742     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1677.066        E(kin)=831.354       temperature=1036.819   |
 | Etotal =845.712    grad(E)=55.884     E(BOND)=203.129    E(ANGL)=335.275    |
 | E(IMPR)=72.764     E(VDW )=19.909     E(CDIH)=100.485    E(NOE )=114.151    |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1665.071        E(kin)=831.213       temperature=1036.643   |
 | Etotal =833.859    grad(E)=52.032     E(BOND)=203.392    E(ANGL)=334.605    |
 | E(IMPR)=80.495     E(VDW )=22.402     E(CDIH)=102.678    E(NOE )=90.286     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1576.287        E(kin)=791.262       temperature=986.818    |
 | Etotal =785.025    grad(E)=52.423     E(BOND)=184.732    E(ANGL)=345.965    |
 | E(IMPR)=83.052     E(VDW )=26.243     E(CDIH)=106.514    E(NOE )=38.519     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1566.924        E(kin)=839.669       temperature=1047.188   |
 | Etotal =727.256    grad(E)=50.488     E(BOND)=159.384    E(ANGL)=345.087    |
 | E(IMPR)=72.867     E(VDW )=27.432     E(CDIH)=70.287     E(NOE )=52.198     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1565.436        E(kin)=786.289       temperature=980.616    |
 | Etotal =779.147    grad(E)=56.892     E(BOND)=214.983    E(ANGL)=376.181    |
 | E(IMPR)=61.430     E(VDW )=27.915     E(CDIH)=49.388     E(NOE )=49.250     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1513.249        E(kin)=772.228       temperature=963.080    |
 | Etotal =741.021    grad(E)=53.627     E(BOND)=205.802    E(ANGL)=341.288    |
 | E(IMPR)=95.387     E(VDW )=26.197     E(CDIH)=43.749     E(NOE )=28.599     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1524.121        E(kin)=792.746       temperature=988.669    |
 | Etotal =731.374    grad(E)=53.711     E(BOND)=180.939    E(ANGL)=342.141    |
 | E(IMPR)=107.776    E(VDW )=25.160     E(CDIH)=46.573     E(NOE )=28.786     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1516.974        E(kin)=780.854       temperature=973.838    |
 | Etotal =736.120    grad(E)=55.492     E(BOND)=182.169    E(ANGL)=369.509    |
 | E(IMPR)=78.518     E(VDW )=23.488     E(CDIH)=56.705     E(NOE )=25.731     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1493.705        E(kin)=822.282       temperature=1025.505   |
 | Etotal =671.423    grad(E)=53.336     E(BOND)=154.650    E(ANGL)=344.865    |
 | E(IMPR)=67.935     E(VDW )=22.695     E(CDIH)=49.352     E(NOE )=31.927     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1470.868        E(kin)=773.214       temperature=964.309    |
 | Etotal =697.654    grad(E)=53.778     E(BOND)=178.422    E(ANGL)=329.265    |
 | E(IMPR)=106.416    E(VDW )=24.384     E(CDIH)=36.511     E(NOE )=22.658     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1554.869        E(kin)=836.163       temperature=1042.817   |
 | Etotal =718.706    grad(E)=52.851     E(BOND)=172.506    E(ANGL)=369.698    |
 | E(IMPR)=85.063     E(VDW )=25.188     E(CDIH)=33.159     E(NOE )=33.091     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1532.578        E(kin)=770.030       temperature=960.339    |
 | Etotal =762.548    grad(E)=55.234     E(BOND)=211.317    E(ANGL)=341.747    |
 | E(IMPR)=85.646     E(VDW )=30.116     E(CDIH)=61.872     E(NOE )=31.850     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1627.270        E(kin)=877.760       temperature=1094.694   |
 | Etotal =749.510    grad(E)=52.201     E(BOND)=193.492    E(ANGL)=346.749    |
 | E(IMPR)=101.915    E(VDW )=32.924     E(CDIH)=53.056     E(NOE )=21.373     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1566.144        E(kin)=768.045       temperature=957.863    |
 | Etotal =798.099    grad(E)=58.780     E(BOND)=214.812    E(ANGL)=376.886    |
 | E(IMPR)=104.783    E(VDW )=32.143     E(CDIH)=50.355     E(NOE )=19.120     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1571.767        E(kin)=811.363       temperature=1011.887   |
 | Etotal =760.404    grad(E)=56.377     E(BOND)=214.626    E(ANGL)=363.207    |
 | E(IMPR)=80.205     E(VDW )=33.904     E(CDIH)=47.398     E(NOE )=21.065     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1573.641        E(kin)=792.461       temperature=988.314    |
 | Etotal =781.180    grad(E)=57.124     E(BOND)=231.432    E(ANGL)=346.740    |
 | E(IMPR)=77.991     E(VDW )=38.583     E(CDIH)=47.417     E(NOE )=39.016     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1519.652        E(kin)=788.711       temperature=983.636    |
 | Etotal =730.941    grad(E)=58.324     E(BOND)=198.085    E(ANGL)=347.910    |
 | E(IMPR)=85.774     E(VDW )=40.502     E(CDIH)=28.089     E(NOE )=30.582     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1541.873        E(kin)=779.906       temperature=972.655    |
 | Etotal =761.967    grad(E)=54.096     E(BOND)=216.117    E(ANGL)=373.743    |
 | E(IMPR)=81.853     E(VDW )=43.988     E(CDIH)=28.663     E(NOE )=17.603     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1561.428        E(kin)=749.054       temperature=934.179    |
 | Etotal =812.374    grad(E)=60.418     E(BOND)=235.899    E(ANGL)=393.181    |
 | E(IMPR)=67.862     E(VDW )=49.988     E(CDIH)=37.247     E(NOE )=28.199     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1542.333        E(kin)=781.305       temperature=974.401    |
 | Etotal =761.028    grad(E)=57.366     E(BOND)=197.937    E(ANGL)=385.829    |
 | E(IMPR)=62.170     E(VDW )=48.101     E(CDIH)=50.779     E(NOE )=16.212     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1554.221        E(kin)=781.585       temperature=974.749    |
 | Etotal =772.636    grad(E)=57.294     E(BOND)=178.167    E(ANGL)=388.131    |
 | E(IMPR)=97.100     E(VDW )=49.549     E(CDIH)=46.324     E(NOE )=13.365     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1569.084        E(kin)=768.558       temperature=958.503    |
 | Etotal =800.526    grad(E)=56.813     E(BOND)=205.296    E(ANGL)=349.404    |
 | E(IMPR)=99.014     E(VDW )=45.047     E(CDIH)=50.289     E(NOE )=51.476     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1619.325        E(kin)=809.633       temperature=1009.729   |
 | Etotal =809.692    grad(E)=58.025     E(BOND)=196.397    E(ANGL)=391.141    |
 | E(IMPR)=75.660     E(VDW )=43.918     E(CDIH)=59.042     E(NOE )=43.534     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1627.022        E(kin)=793.249       temperature=989.296    |
 | Etotal =833.773    grad(E)=58.575     E(BOND)=243.534    E(ANGL)=365.856    |
 | E(IMPR)=79.563     E(VDW )=40.516     E(CDIH)=84.827     E(NOE )=19.478     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1608.571        E(kin)=812.925       temperature=1013.836   |
 | Etotal =795.645    grad(E)=58.355     E(BOND)=215.893    E(ANGL)=349.327    |
 | E(IMPR)=94.725     E(VDW )=41.305     E(CDIH)=70.776     E(NOE )=23.620     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1618.537        E(kin)=786.274       temperature=980.597    |
 | Etotal =832.263    grad(E)=60.172     E(BOND)=208.847    E(ANGL)=408.363    |
 | E(IMPR)=83.880     E(VDW )=38.017     E(CDIH)=75.639     E(NOE )=17.518     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1617.180        E(kin)=838.289       temperature=1045.468   |
 | Etotal =778.890    grad(E)=57.180     E(BOND)=217.653    E(ANGL)=342.756    |
 | E(IMPR)=87.762     E(VDW )=33.594     E(CDIH)=76.216     E(NOE )=20.910     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1577.337        E(kin)=772.577       temperature=963.515    |
 | Etotal =804.760    grad(E)=60.675     E(BOND)=228.952    E(ANGL)=367.202    |
 | E(IMPR)=80.296     E(VDW )=29.207     E(CDIH)=66.642     E(NOE )=32.461     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1586.470        E(kin)=836.748       temperature=1043.545   |
 | Etotal =749.722    grad(E)=56.572     E(BOND)=190.383    E(ANGL)=359.360    |
 | E(IMPR)=94.778     E(VDW )=27.288     E(CDIH)=54.374     E(NOE )=23.540     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1579.598        E(kin)=759.766       temperature=947.539    |
 | Etotal =819.831    grad(E)=59.887     E(BOND)=232.718    E(ANGL)=395.607    |
 | E(IMPR)=87.998     E(VDW )=26.240     E(CDIH)=52.380     E(NOE )=24.888     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1570.191        E(kin)=784.503       temperature=978.388    |
 | Etotal =785.689    grad(E)=59.316     E(BOND)=218.478    E(ANGL)=381.617    |
 | E(IMPR)=83.413     E(VDW )=24.875     E(CDIH)=48.053     E(NOE )=29.253     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1614.257        E(kin)=847.762       temperature=1057.283   |
 | Etotal =766.494    grad(E)=56.836     E(BOND)=206.186    E(ANGL)=362.561    |
 | E(IMPR)=77.464     E(VDW )=23.590     E(CDIH)=65.158     E(NOE )=31.536     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1575.380        E(kin)=798.023       temperature=995.250    |
 | Etotal =777.357    grad(E)=59.132     E(BOND)=222.047    E(ANGL)=345.666    |
 | E(IMPR)=92.424     E(VDW )=24.409     E(CDIH)=66.212     E(NOE )=26.599     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1583.973        E(kin)=806.524       temperature=1005.853   |
 | Etotal =777.449    grad(E)=58.450     E(BOND)=226.069    E(ANGL)=367.493    |
 | E(IMPR)=75.386     E(VDW )=22.194     E(CDIH)=61.486     E(NOE )=24.821     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1588.803        E(kin)=796.166       temperature=992.934    |
 | Etotal =792.636    grad(E)=58.566     E(BOND)=209.426    E(ANGL)=398.052    |
 | E(IMPR)=87.800     E(VDW )=21.171     E(CDIH)=49.260     E(NOE )=26.927     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1593.051        E(kin)=842.711       temperature=1050.983   |
 | Etotal =750.340    grad(E)=55.914     E(BOND)=195.371    E(ANGL)=342.523    |
 | E(IMPR)=103.692    E(VDW )=23.760     E(CDIH)=53.919     E(NOE )=31.074     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1581.799        E(kin)=811.385       temperature=1011.914   |
 | Etotal =770.415    grad(E)=57.842     E(BOND)=218.193    E(ANGL)=374.946    |
 | E(IMPR)=65.135     E(VDW )=24.608     E(CDIH)=64.619     E(NOE )=22.913     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1619.638        E(kin)=775.734       temperature=967.453    |
 | Etotal =843.903    grad(E)=59.111     E(BOND)=239.639    E(ANGL)=417.755    |
 | E(IMPR)=82.923     E(VDW )=26.723     E(CDIH)=55.258     E(NOE )=21.604     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1597.653        E(kin)=780.957       temperature=973.966    |
 | Etotal =816.697    grad(E)=60.141     E(BOND)=239.119    E(ANGL)=387.520    |
 | E(IMPR)=90.773     E(VDW )=28.611     E(CDIH)=49.485     E(NOE )=21.189     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1610.251        E(kin)=776.255       temperature=968.103    |
 | Etotal =833.996    grad(E)=60.950     E(BOND)=252.723    E(ANGL)=392.874    |
 | E(IMPR)=97.892     E(VDW )=30.475     E(CDIH)=44.919     E(NOE )=15.113     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1621.892        E(kin)=833.661       temperature=1039.696   |
 | Etotal =788.231    grad(E)=59.064     E(BOND)=239.142    E(ANGL)=377.974    |
 | E(IMPR)=65.737     E(VDW )=32.239     E(CDIH)=42.186     E(NOE )=30.953     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1621.083        E(kin)=805.397       temperature=1004.447   |
 | Etotal =815.686    grad(E)=61.955     E(BOND)=243.505    E(ANGL)=382.806    |
 | E(IMPR)=62.639     E(VDW )=32.817     E(CDIH)=59.224     E(NOE )=34.695     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1636.010        E(kin)=799.735       temperature=997.385    |
 | Etotal =836.275    grad(E)=59.808     E(BOND)=239.845    E(ANGL)=406.912    |
 | E(IMPR)=82.325     E(VDW )=34.503     E(CDIH)=52.883     E(NOE )=19.807     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1624.786        E(kin)=770.803       temperature=961.303    |
 | Etotal =853.983    grad(E)=61.681     E(BOND)=234.379    E(ANGL)=400.885    |
 | E(IMPR)=108.596    E(VDW )=40.402     E(CDIH)=35.782     E(NOE )=33.939     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1619.338        E(kin)=783.110       temperature=976.651    |
 | Etotal =836.229    grad(E)=61.324     E(BOND)=250.741    E(ANGL)=381.848    |
 | E(IMPR)=70.479     E(VDW )=47.225     E(CDIH)=56.440     E(NOE )=29.496     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1637.361        E(kin)=778.744       temperature=971.207    |
 | Etotal =858.617    grad(E)=63.216     E(BOND)=227.765    E(ANGL)=405.531    |
 | E(IMPR)=87.299     E(VDW )=51.515     E(CDIH)=48.578     E(NOE )=37.929     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1592.604        E(kin)=801.265       temperature=999.293    |
 | Etotal =791.339    grad(E)=63.104     E(BOND)=236.916    E(ANGL)=381.478    |
 | E(IMPR)=72.163     E(VDW )=47.465     E(CDIH)=41.912     E(NOE )=11.405     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1618.862        E(kin)=832.674       temperature=1038.465   |
 | Etotal =786.188    grad(E)=60.200     E(BOND)=263.845    E(ANGL)=342.924    |
 | E(IMPR)=83.350     E(VDW )=43.352     E(CDIH)=34.183     E(NOE )=18.535     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1593.656        E(kin)=789.341       temperature=984.422    |
 | Etotal =804.316    grad(E)=60.572     E(BOND)=279.905    E(ANGL)=359.379    |
 | E(IMPR)=64.179     E(VDW )=39.674     E(CDIH)=39.464     E(NOE )=21.714     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1616.500        E(kin)=757.986       temperature=945.318    |
 | Etotal =858.514    grad(E)=63.454     E(BOND)=246.707    E(ANGL)=439.280    |
 | E(IMPR)=70.411     E(VDW )=39.048     E(CDIH)=44.062     E(NOE )=19.006     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1589.454        E(kin)=830.181       temperature=1035.355   |
 | Etotal =759.274    grad(E)=59.590     E(BOND)=233.545    E(ANGL)=355.682    |
 | E(IMPR)=77.864     E(VDW )=38.860     E(CDIH)=35.864     E(NOE )=17.459     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1601.407        E(kin)=811.904       temperature=1012.562   |
 | Etotal =789.503    grad(E)=60.200     E(BOND)=238.021    E(ANGL)=344.064    |
 | E(IMPR)=97.505     E(VDW )=39.155     E(CDIH)=39.465     E(NOE )=31.293     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1623.899        E(kin)=813.218       temperature=1014.200   |
 | Etotal =810.681    grad(E)=60.003     E(BOND)=224.248    E(ANGL)=384.792    |
 | E(IMPR)=96.450     E(VDW )=41.493     E(CDIH)=43.213     E(NOE )=20.485     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1620.223        E(kin)=801.765       temperature=999.917    |
 | Etotal =818.458    grad(E)=61.062     E(BOND)=266.988    E(ANGL)=344.642    |
 | E(IMPR)=87.831     E(VDW )=42.416     E(CDIH)=43.202     E(NOE )=33.380     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1622.593        E(kin)=851.206       temperature=1061.577   |
 | Etotal =771.388    grad(E)=58.554     E(BOND)=220.435    E(ANGL)=366.227    |
 | E(IMPR)=73.434     E(VDW )=41.341     E(CDIH)=44.344     E(NOE )=25.607     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1618.623        E(kin)=816.801       temperature=1018.669   |
 | Etotal =801.822    grad(E)=58.041     E(BOND)=242.096    E(ANGL)=371.670    |
 | E(IMPR)=66.405     E(VDW )=37.555     E(CDIH)=50.230     E(NOE )=33.867     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1623.731        E(kin)=854.556       temperature=1065.755   |
 | Etotal =769.175    grad(E)=57.830     E(BOND)=239.817    E(ANGL)=321.850    |
 | E(IMPR)=92.880     E(VDW )=33.920     E(CDIH)=43.769     E(NOE )=36.938     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1627.002        E(kin)=826.525       temperature=1030.796   |
 | Etotal =800.477    grad(E)=58.131     E(BOND)=233.120    E(ANGL)=355.049    |
 | E(IMPR)=90.859     E(VDW )=30.466     E(CDIH)=42.740     E(NOE )=48.243     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1576.244        E(kin)=775.115       temperature=966.680    |
 | Etotal =801.129    grad(E)=61.757     E(BOND)=259.160    E(ANGL)=357.375    |
 | E(IMPR)=98.661     E(VDW )=29.974     E(CDIH)=46.063     E(NOE )=9.897      |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1541.044        E(kin)=823.063       temperature=1026.478   |
 | Etotal =717.981    grad(E)=57.980     E(BOND)=240.434    E(ANGL)=326.358    |
 | E(IMPR)=76.239     E(VDW )=26.772     E(CDIH)=39.247     E(NOE )=8.931      |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1543.269        E(kin)=813.674       temperature=1014.769   |
 | Etotal =729.596    grad(E)=58.438     E(BOND)=181.376    E(ANGL)=360.037    |
 | E(IMPR)=104.707    E(VDW )=26.141     E(CDIH)=43.981     E(NOE )=13.354     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1557.000        E(kin)=791.013       temperature=986.508    |
 | Etotal =765.987    grad(E)=59.102     E(BOND)=242.454    E(ANGL)=355.468    |
 | E(IMPR)=70.546     E(VDW )=25.695     E(CDIH)=47.560     E(NOE )=24.263     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1593.569        E(kin)=748.488       temperature=933.473    |
 | Etotal =845.081    grad(E)=64.009     E(BOND)=270.444    E(ANGL)=387.993    |
 | E(IMPR)=91.860     E(VDW )=23.234     E(CDIH)=41.491     E(NOE )=30.059     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1595.107        E(kin)=812.393       temperature=1013.172   |
 | Etotal =782.714    grad(E)=59.569     E(BOND)=238.067    E(ANGL)=342.249    |
 | E(IMPR)=101.645    E(VDW )=18.957     E(CDIH)=42.456     E(NOE )=39.340     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1623.080        E(kin)=762.555       temperature=951.016    |
 | Etotal =860.525    grad(E)=61.935     E(BOND)=226.591    E(ANGL)=427.090    |
 | E(IMPR)=96.392     E(VDW )=18.568     E(CDIH)=46.251     E(NOE )=45.634     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1618.677        E(kin)=750.538       temperature=936.029    |
 | Etotal =868.139    grad(E)=64.139     E(BOND)=251.934    E(ANGL)=388.655    |
 | E(IMPR)=121.528    E(VDW )=17.623     E(CDIH)=46.652     E(NOE )=41.747     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1625.887        E(kin)=857.112       temperature=1068.943   |
 | Etotal =768.775    grad(E)=58.510     E(BOND)=205.983    E(ANGL)=360.174    |
 | E(IMPR)=96.609     E(VDW )=18.441     E(CDIH)=48.260     E(NOE )=39.308     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1605.420        E(kin)=809.853       temperature=1010.003   |
 | Etotal =795.567    grad(E)=63.630     E(BOND)=242.231    E(ANGL)=393.642    |
 | E(IMPR)=76.198     E(VDW )=16.882     E(CDIH)=41.493     E(NOE )=25.120     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1548.785        E(kin)=826.980       temperature=1031.364   |
 | Etotal =721.805    grad(E)=61.654     E(BOND)=226.975    E(ANGL)=330.321    |
 | E(IMPR)=78.624     E(VDW )=17.385     E(CDIH)=45.316     E(NOE )=23.185     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1582.844        E(kin)=784.085       temperature=977.868    |
 | Etotal =798.759    grad(E)=63.411     E(BOND)=239.140    E(ANGL)=385.253    |
 | E(IMPR)=89.058     E(VDW )=18.603     E(CDIH)=41.962     E(NOE )=24.742     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1558.731        E(kin)=807.466       temperature=1007.027   |
 | Etotal =751.265    grad(E)=63.244     E(BOND)=252.166    E(ANGL)=343.996    |
 | E(IMPR)=69.986     E(VDW )=16.955     E(CDIH)=48.034     E(NOE )=20.128     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1579.144        E(kin)=790.931       temperature=986.405    |
 | Etotal =788.214    grad(E)=62.223     E(BOND)=234.261    E(ANGL)=369.842    |
 | E(IMPR)=104.740    E(VDW )=15.946     E(CDIH)=46.766     E(NOE )=16.659     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1549.617        E(kin)=782.671       temperature=976.104    |
 | Etotal =766.946    grad(E)=60.063     E(BOND)=227.516    E(ANGL)=340.635    |
 | E(IMPR)=100.657    E(VDW )=15.525     E(CDIH)=50.867     E(NOE )=31.746     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1595.634        E(kin)=792.397       temperature=988.233    |
 | Etotal =803.237    grad(E)=62.716     E(BOND)=260.439    E(ANGL)=387.815    |
 | E(IMPR)=70.005     E(VDW )=17.591     E(CDIH)=46.860     E(NOE )=20.527     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1606.296        E(kin)=763.372       temperature=952.036    |
 | Etotal =842.923    grad(E)=64.219     E(BOND)=252.105    E(ANGL)=417.394    |
 | E(IMPR)=81.112     E(VDW )=20.799     E(CDIH)=48.608     E(NOE )=22.904     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1592.024        E(kin)=816.853       temperature=1018.734   |
 | Etotal =775.171    grad(E)=59.924     E(BOND)=196.880    E(ANGL)=377.019    |
 | E(IMPR)=93.017     E(VDW )=20.258     E(CDIH)=56.151     E(NOE )=31.846     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1611.708        E(kin)=782.894       temperature=976.382    |
 | Etotal =828.815    grad(E)=65.428     E(BOND)=246.496    E(ANGL)=400.214    |
 | E(IMPR)=75.657     E(VDW )=18.496     E(CDIH)=54.035     E(NOE )=33.917     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1600.070        E(kin)=825.022       temperature=1028.922   |
 | Etotal =775.048    grad(E)=61.960     E(BOND)=229.599    E(ANGL)=380.928    |
 | E(IMPR)=78.096     E(VDW )=18.378     E(CDIH)=47.854     E(NOE )=20.194     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1599.691        E(kin)=776.155       temperature=967.978    |
 | Etotal =823.536    grad(E)=64.850     E(BOND)=255.351    E(ANGL)=376.522    |
 | E(IMPR)=79.989     E(VDW )=18.024     E(CDIH)=49.594     E(NOE )=44.055     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1580.263        E(kin)=792.731       temperature=988.651    |
 | Etotal =787.531    grad(E)=64.599     E(BOND)=260.440    E(ANGL)=368.688    |
 | E(IMPR)=71.350     E(VDW )=20.595     E(CDIH)=50.369     E(NOE )=16.089     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1610.976        E(kin)=813.753       temperature=1014.868   |
 | Etotal =797.223    grad(E)=65.363     E(BOND)=273.047    E(ANGL)=337.301    |
 | E(IMPR)=78.438     E(VDW )=20.937     E(CDIH)=55.738     E(NOE )=31.762     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1618.974        E(kin)=813.972       temperature=1015.141   |
 | Etotal =805.002    grad(E)=62.626     E(BOND)=256.686    E(ANGL)=356.192    |
 | E(IMPR)=69.804     E(VDW )=21.545     E(CDIH)=62.767     E(NOE )=38.009     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1601.465        E(kin)=827.866       temperature=1032.468   |
 | Etotal =773.599    grad(E)=63.547     E(BOND)=230.584    E(ANGL)=379.454    |
 | E(IMPR)=71.483     E(VDW )=21.063     E(CDIH)=47.716     E(NOE )=23.300     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1592.150        E(kin)=809.811       temperature=1009.951   |
 | Etotal =782.339    grad(E)=63.846     E(BOND)=268.073    E(ANGL)=355.512    |
 | E(IMPR)=86.923     E(VDW )=18.904     E(CDIH)=37.647     E(NOE )=15.280     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1597.014        E(kin)=782.237       temperature=975.563    |
 | Etotal =814.777    grad(E)=62.983     E(BOND)=239.010    E(ANGL)=405.622    |
 | E(IMPR)=81.815     E(VDW )=20.021     E(CDIH)=53.316     E(NOE )=14.994     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1588.623        E(kin)=847.155       temperature=1056.525   |
 | Etotal =741.468    grad(E)=60.208     E(BOND)=214.640    E(ANGL)=352.523    |
 | E(IMPR)=88.757     E(VDW )=20.212     E(CDIH)=45.646     E(NOE )=19.690     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1586.917        E(kin)=817.578       temperature=1019.638   |
 | Etotal =769.339    grad(E)=59.686     E(BOND)=247.223    E(ANGL)=344.961    |
 | E(IMPR)=82.691     E(VDW )=18.864     E(CDIH)=40.381     E(NOE )=35.219     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1584.214        E(kin)=737.096       temperature=919.266    |
 | Etotal =847.117    grad(E)=65.583     E(BOND)=247.730    E(ANGL)=444.505    |
 | E(IMPR)=83.441     E(VDW )=17.741     E(CDIH)=33.551     E(NOE )=20.149     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1562.074        E(kin)=789.086       temperature=984.104    |
 | Etotal =772.989    grad(E)=63.771     E(BOND)=250.497    E(ANGL)=370.759    |
 | E(IMPR)=81.754     E(VDW )=18.731     E(CDIH)=27.838     E(NOE )=23.410     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1552.544        E(kin)=769.661       temperature=959.878    |
 | Etotal =782.884    grad(E)=61.661     E(BOND)=255.064    E(ANGL)=349.351    |
 | E(IMPR)=94.218     E(VDW )=19.121     E(CDIH)=50.344     E(NOE )=14.786     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1549.447        E(kin)=850.071       temperature=1060.162   |
 | Etotal =699.376    grad(E)=60.606     E(BOND)=208.068    E(ANGL)=358.768    |
 | E(IMPR)=67.247     E(VDW )=20.079     E(CDIH)=35.179     E(NOE )=10.035     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1545.220        E(kin)=808.143       temperature=1007.871   |
 | Etotal =737.077    grad(E)=59.877     E(BOND)=247.798    E(ANGL)=348.650    |
 | E(IMPR)=74.614     E(VDW )=18.784     E(CDIH)=32.129     E(NOE )=15.103     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1546.631        E(kin)=813.849       temperature=1014.988   |
 | Etotal =732.781    grad(E)=62.646     E(BOND)=245.561    E(ANGL)=330.212    |
 | E(IMPR)=74.593     E(VDW )=16.406     E(CDIH)=32.819     E(NOE )=33.190     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1559.640        E(kin)=804.776       temperature=1003.673   |
 | Etotal =754.864    grad(E)=61.850     E(BOND)=257.304    E(ANGL)=369.194    |
 | E(IMPR)=59.202     E(VDW )=17.696     E(CDIH)=33.253     E(NOE )=18.215     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1549.797        E(kin)=818.346       temperature=1020.596   |
 | Etotal =731.451    grad(E)=61.618     E(BOND)=229.358    E(ANGL)=341.591    |
 | E(IMPR)=71.545     E(VDW )=19.247     E(CDIH)=39.878     E(NOE )=29.832     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1571.001        E(kin)=827.134       temperature=1031.556   |
 | Etotal =743.867    grad(E)=60.077     E(BOND)=219.133    E(ANGL)=376.153    |
 | E(IMPR)=76.163     E(VDW )=19.931     E(CDIH)=33.817     E(NOE )=18.671     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1616.879        E(kin)=763.020       temperature=951.597    |
 | Etotal =853.859    grad(E)=62.706     E(BOND)=254.642    E(ANGL)=420.350    |
 | E(IMPR)=94.215     E(VDW )=21.197     E(CDIH)=42.226     E(NOE )=21.229     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1617.479        E(kin)=781.443       temperature=974.573    |
 | Etotal =836.036    grad(E)=62.477     E(BOND)=225.057    E(ANGL)=429.053    |
 | E(IMPR)=91.156     E(VDW )=21.341     E(CDIH)=37.650     E(NOE )=31.779     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1589.909        E(kin)=813.530       temperature=1014.589   |
 | Etotal =776.379    grad(E)=63.462     E(BOND)=256.561    E(ANGL)=380.017    |
 | E(IMPR)=74.515     E(VDW )=18.872     E(CDIH)=32.197     E(NOE )=14.217     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1605.438        E(kin)=807.704       temperature=1007.324   |
 | Etotal =797.734    grad(E)=62.829     E(BOND)=247.107    E(ANGL)=370.595    |
 | E(IMPR)=116.375    E(VDW )=18.255     E(CDIH)=28.797     E(NOE )=16.605     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1590.202        E(kin)=781.292       temperature=974.384    |
 | Etotal =808.910    grad(E)=61.348     E(BOND)=252.459    E(ANGL)=359.997    |
 | E(IMPR)=129.110    E(VDW )=19.468     E(CDIH)=35.979     E(NOE )=11.897     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1579.162        E(kin)=831.196       temperature=1036.622   |
 | Etotal =747.965    grad(E)=58.569     E(BOND)=218.446    E(ANGL)=372.672    |
 | E(IMPR)=79.927     E(VDW )=18.960     E(CDIH)=39.047     E(NOE )=18.913     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1602.049        E(kin)=816.794       temperature=1018.660   |
 | Etotal =785.255    grad(E)=61.257     E(BOND)=245.036    E(ANGL)=364.872    |
 | E(IMPR)=99.699     E(VDW )=18.899     E(CDIH)=41.345     E(NOE )=15.404     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1568.463        E(kin)=818.986       temperature=1021.393   |
 | Etotal =749.478    grad(E)=61.040     E(BOND)=211.928    E(ANGL)=366.013    |
 | E(IMPR)=85.800     E(VDW )=18.932     E(CDIH)=38.456     E(NOE )=28.350     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1576.512        E(kin)=797.872       temperature=995.062    |
 | Etotal =778.640    grad(E)=60.485     E(BOND)=228.594    E(ANGL)=358.972    |
 | E(IMPR)=106.426    E(VDW )=16.461     E(CDIH)=46.118     E(NOE )=22.069     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1582.442        E(kin)=806.485       temperature=1005.804   |
 | Etotal =775.957    grad(E)=60.374     E(BOND)=245.434    E(ANGL)=386.704    |
 | E(IMPR)=72.847     E(VDW )=13.514     E(CDIH)=38.147     E(NOE )=19.311     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1614.006        E(kin)=812.099       temperature=1012.805   |
 | Etotal =801.907    grad(E)=61.812     E(BOND)=212.968    E(ANGL)=403.259    |
 | E(IMPR)=118.010    E(VDW )=12.887     E(CDIH)=39.538     E(NOE )=15.244     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1590.058        E(kin)=795.899       temperature=992.601    |
 | Etotal =794.159    grad(E)=62.289     E(BOND)=243.180    E(ANGL)=372.982    |
 | E(IMPR)=103.319    E(VDW )=13.982     E(CDIH)=44.122     E(NOE )=16.574     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1571.938        E(kin)=839.633       temperature=1047.143   |
 | Etotal =732.305    grad(E)=59.987     E(BOND)=215.768    E(ANGL)=381.688    |
 | E(IMPR)=64.101     E(VDW )=14.518     E(CDIH)=41.618     E(NOE )=14.611     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1577.002        E(kin)=805.116       temperature=1004.097   |
 | Etotal =771.886    grad(E)=63.174     E(BOND)=257.315    E(ANGL)=339.691    |
 | E(IMPR)=98.574     E(VDW )=15.609     E(CDIH)=44.314     E(NOE )=16.383     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1597.723        E(kin)=779.221       temperature=971.801    |
 | Etotal =818.502    grad(E)=65.607     E(BOND)=273.393    E(ANGL)=385.486    |
 | E(IMPR)=75.527     E(VDW )=15.805     E(CDIH)=44.372     E(NOE )=23.918     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1582.525        E(kin)=798.850       temperature=996.282    |
 | Etotal =783.675    grad(E)=62.986     E(BOND)=252.694    E(ANGL)=347.216    |
 | E(IMPR)=98.605     E(VDW )=14.884     E(CDIH)=54.114     E(NOE )=16.161     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1624.962        E(kin)=787.770       temperature=982.463    |
 | Etotal =837.192    grad(E)=61.121     E(BOND)=244.957    E(ANGL)=392.729    |
 | E(IMPR)=111.966    E(VDW )=14.721     E(CDIH)=53.358     E(NOE )=19.461     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1586.821        E(kin)=817.376       temperature=1019.387   |
 | Etotal =769.445    grad(E)=62.979     E(BOND)=252.477    E(ANGL)=341.860    |
 | E(IMPR)=98.780     E(VDW )=13.865     E(CDIH)=46.727     E(NOE )=15.737     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1600.229        E(kin)=824.117       temperature=1027.793   |
 | Etotal =776.112    grad(E)=63.848     E(BOND)=250.835    E(ANGL)=371.171    |
 | E(IMPR)=85.695     E(VDW )=14.594     E(CDIH)=33.648     E(NOE )=20.169     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1575.083        E(kin)=789.243       temperature=984.300    |
 | Etotal =785.840    grad(E)=59.547     E(BOND)=258.354    E(ANGL)=359.649    |
 | E(IMPR)=99.785     E(VDW )=14.609     E(CDIH)=39.462     E(NOE )=13.981     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1615.686        E(kin)=794.171       temperature=990.446    |
 | Etotal =821.514    grad(E)=64.335     E(BOND)=261.883    E(ANGL)=419.106    |
 | E(IMPR)=64.347     E(VDW )=15.415     E(CDIH)=46.625     E(NOE )=14.139     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1564.011        E(kin)=815.612       temperature=1017.187   |
 | Etotal =748.399    grad(E)=61.233     E(BOND)=237.193    E(ANGL)=358.858    |
 | E(IMPR)=78.272     E(VDW )=15.535     E(CDIH)=34.198     E(NOE )=24.343     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1588.289        E(kin)=790.775       temperature=986.211    |
 | Etotal =797.514    grad(E)=62.203     E(BOND)=232.468    E(ANGL)=421.427    |
 | E(IMPR)=77.478     E(VDW )=14.421     E(CDIH)=30.490     E(NOE )=21.230     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1564.644        E(kin)=776.241       temperature=968.085    |
 | Etotal =788.403    grad(E)=59.709     E(BOND)=221.793    E(ANGL)=397.281    |
 | E(IMPR)=104.297    E(VDW )=14.767     E(CDIH)=32.966     E(NOE )=17.299     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1572.535        E(kin)=818.909       temperature=1021.298   |
 | Etotal =753.626    grad(E)=59.770     E(BOND)=228.828    E(ANGL)=362.276    |
 | E(IMPR)=90.895     E(VDW )=14.578     E(CDIH)=32.467     E(NOE )=24.583     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1594.827        E(kin)=767.584       temperature=957.289    |
 | Etotal =827.242    grad(E)=63.922     E(BOND)=269.971    E(ANGL)=359.310    |
 | E(IMPR)=104.954    E(VDW )=14.662     E(CDIH)=53.803     E(NOE )=24.542     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1654.892        E(kin)=809.827       temperature=1009.971   |
 | Etotal =845.065    grad(E)=61.424     E(BOND)=216.436    E(ANGL)=453.992    |
 | E(IMPR)=69.731     E(VDW )=14.949     E(CDIH)=61.347     E(NOE )=28.610     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1609.859        E(kin)=834.973       temperature=1041.332   |
 | Etotal =774.886    grad(E)=63.513     E(BOND)=256.785    E(ANGL)=367.318    |
 | E(IMPR)=72.674     E(VDW )=15.792     E(CDIH)=42.030     E(NOE )=20.286     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1581.963        E(kin)=836.842       temperature=1043.663   |
 | Etotal =745.121    grad(E)=61.759     E(BOND)=231.901    E(ANGL)=355.990    |
 | E(IMPR)=96.329     E(VDW )=15.763     E(CDIH)=27.759     E(NOE )=17.379     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1591.453        E(kin)=806.617       temperature=1005.968   |
 | Etotal =784.836    grad(E)=62.132     E(BOND)=255.482    E(ANGL)=379.645    |
 | E(IMPR)=92.341     E(VDW )=16.299     E(CDIH)=23.235     E(NOE )=17.834     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1574.124        E(kin)=795.197       temperature=991.726    |
 | Etotal =778.927    grad(E)=61.803     E(BOND)=248.747    E(ANGL)=390.488    |
 | E(IMPR)=85.919     E(VDW )=17.406     E(CDIH)=17.050     E(NOE )=19.317     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1586.670        E(kin)=795.395       temperature=991.973    |
 | Etotal =791.275    grad(E)=61.549     E(BOND)=218.794    E(ANGL)=394.460    |
 | E(IMPR)=95.419     E(VDW )=17.791     E(CDIH)=34.167     E(NOE )=30.644     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1577.755        E(kin)=774.885       temperature=966.394    |
 | Etotal =802.869    grad(E)=64.773     E(BOND)=264.322    E(ANGL)=366.900    |
 | E(IMPR)=109.925    E(VDW )=17.537     E(CDIH)=32.597     E(NOE )=11.589     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1589.474        E(kin)=825.784       temperature=1029.873   |
 | Etotal =763.689    grad(E)=63.933     E(BOND)=264.465    E(ANGL)=353.184    |
 | E(IMPR)=73.738     E(VDW )=18.585     E(CDIH)=40.292     E(NOE )=13.425     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1569.842        E(kin)=788.166       temperature=982.957    |
 | Etotal =781.676    grad(E)=63.988     E(BOND)=243.841    E(ANGL)=399.443    |
 | E(IMPR)=65.159     E(VDW )=20.856     E(CDIH)=36.210     E(NOE )=16.166     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1574.729        E(kin)=849.100       temperature=1058.950   |
 | Etotal =725.629    grad(E)=61.299     E(BOND)=250.384    E(ANGL)=343.176    |
 | E(IMPR)=64.705     E(VDW )=20.023     E(CDIH)=37.537     E(NOE )=9.803      |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1609.520        E(kin)=801.406       temperature=999.469    |
 | Etotal =808.115    grad(E)=61.469     E(BOND)=238.236    E(ANGL)=413.985    |
 | E(IMPR)=69.173     E(VDW )=19.865     E(CDIH)=47.045     E(NOE )=19.809     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1606.183        E(kin)=820.655       temperature=1023.476   |
 | Etotal =785.528    grad(E)=62.711     E(BOND)=245.696    E(ANGL)=386.862    |
 | E(IMPR)=82.524     E(VDW )=20.695     E(CDIH)=29.386     E(NOE )=20.363     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1593.901        E(kin)=767.670       temperature=957.396    |
 | Etotal =826.230    grad(E)=63.847     E(BOND)=289.651    E(ANGL)=376.144    |
 | E(IMPR)=91.216     E(VDW )=21.513     E(CDIH)=30.064     E(NOE )=17.641     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1598.066        E(kin)=795.312       temperature=991.869    |
 | Etotal =802.754    grad(E)=63.525     E(BOND)=236.352    E(ANGL)=403.274    |
 | E(IMPR)=79.592     E(VDW )=21.235     E(CDIH)=34.092     E(NOE )=28.210     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1608.165        E(kin)=833.187       temperature=1039.104   |
 | Etotal =774.978    grad(E)=63.750     E(BOND)=251.099    E(ANGL)=377.759    |
 | E(IMPR)=72.491     E(VDW )=18.563     E(CDIH)=32.843     E(NOE )=22.223     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1610.641        E(kin)=820.733       temperature=1023.573   |
 | Etotal =789.908    grad(E)=61.006     E(BOND)=239.095    E(ANGL)=376.343    |
 | E(IMPR)=84.806     E(VDW )=16.698     E(CDIH)=41.496     E(NOE )=31.471     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1592.547        E(kin)=811.512       temperature=1012.072   |
 | Etotal =781.035    grad(E)=64.939     E(BOND)=265.013    E(ANGL)=366.830    |
 | E(IMPR)=80.466     E(VDW )=15.558     E(CDIH)=34.826     E(NOE )=18.343     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1548.090        E(kin)=815.467       temperature=1017.006   |
 | Etotal =732.623    grad(E)=61.211     E(BOND)=234.018    E(ANGL)=362.239    |
 | E(IMPR)=78.807     E(VDW )=15.924     E(CDIH)=29.199     E(NOE )=12.437     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1592.371        E(kin)=779.018       temperature=971.548    |
 | Etotal =813.354    grad(E)=66.000     E(BOND)=294.918    E(ANGL)=357.382    |
 | E(IMPR)=88.628     E(VDW )=17.370     E(CDIH)=38.512     E(NOE )=16.543     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1607.814        E(kin)=762.566       temperature=951.030    |
 | Etotal =845.247    grad(E)=66.976     E(BOND)=292.050    E(ANGL)=398.021    |
 | E(IMPR)=81.455     E(VDW )=18.142     E(CDIH)=39.766     E(NOE )=15.814     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1608.187        E(kin)=815.580       temperature=1017.147   |
 | Etotal =792.606    grad(E)=63.068     E(BOND)=281.391    E(ANGL)=342.950    |
 | E(IMPR)=82.898     E(VDW )=16.604     E(CDIH)=48.120     E(NOE )=20.643     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1632.649        E(kin)=835.220       temperature=1041.640   |
 | Etotal =797.429    grad(E)=65.063     E(BOND)=254.305    E(ANGL)=346.498    |
 | E(IMPR)=96.700     E(VDW )=16.601     E(CDIH)=47.362     E(NOE )=35.963     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1590.765        E(kin)=813.196       temperature=1014.172   |
 | Etotal =777.569    grad(E)=62.440     E(BOND)=223.469    E(ANGL)=389.215    |
 | E(IMPR)=102.829    E(VDW )=16.197     E(CDIH)=34.784     E(NOE )=11.075     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1580.206        E(kin)=790.510       temperature=985.880    |
 | Etotal =789.696    grad(E)=62.697     E(BOND)=227.916    E(ANGL)=417.224    |
 | E(IMPR)=90.631     E(VDW )=15.561     E(CDIH)=25.628     E(NOE )=12.737     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1609.862        E(kin)=843.280       temperature=1051.692   |
 | Etotal =766.582    grad(E)=61.599     E(BOND)=234.052    E(ANGL)=402.101    |
 | E(IMPR)=76.543     E(VDW )=14.534     E(CDIH)=25.617     E(NOE )=13.735     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1597.406        E(kin)=812.151       temperature=1012.870   |
 | Etotal =785.255    grad(E)=63.067     E(BOND)=259.506    E(ANGL)=363.988    |
 | E(IMPR)=109.364    E(VDW )=14.390     E(CDIH)=26.525     E(NOE )=11.482     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1595.515        E(kin)=814.888       temperature=1016.283   |
 | Etotal =780.627    grad(E)=62.005     E(BOND)=279.103    E(ANGL)=358.886    |
 | E(IMPR)=68.338     E(VDW )=16.403     E(CDIH)=36.594     E(NOE )=21.302     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1597.045        E(kin)=757.217       temperature=944.359    |
 | Etotal =839.828    grad(E)=65.698     E(BOND)=275.630    E(ANGL)=400.843    |
 | E(IMPR)=89.745     E(VDW )=14.885     E(CDIH)=33.668     E(NOE )=25.056     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1615.105        E(kin)=809.774       temperature=1009.906   |
 | Etotal =805.330    grad(E)=64.960     E(BOND)=273.855    E(ANGL)=376.902    |
 | E(IMPR)=84.375     E(VDW )=17.096     E(CDIH)=31.961     E(NOE )=21.142     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1609.291        E(kin)=804.728       temperature=1003.612   |
 | Etotal =804.564    grad(E)=61.936     E(BOND)=273.530    E(ANGL)=372.561    |
 | E(IMPR)=86.338     E(VDW )=18.243     E(CDIH)=38.588     E(NOE )=15.304     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1579.112        E(kin)=819.474       temperature=1022.002   |
 | Etotal =759.638    grad(E)=63.463     E(BOND)=265.396    E(ANGL)=347.724    |
 | E(IMPR)=77.459     E(VDW )=19.810     E(CDIH)=35.776     E(NOE )=13.473     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1566.570        E(kin)=795.732       temperature=992.392    |
 | Etotal =770.838    grad(E)=62.287     E(BOND)=254.629    E(ANGL)=375.433    |
 | E(IMPR)=76.973     E(VDW )=19.782     E(CDIH)=37.938     E(NOE )=6.082      |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1580.393        E(kin)=810.478       temperature=1010.784   |
 | Etotal =769.914    grad(E)=63.463     E(BOND)=266.928    E(ANGL)=359.384    |
 | E(IMPR)=79.938     E(VDW )=20.935     E(CDIH)=31.386     E(NOE )=11.344     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1614.169        E(kin)=769.602       temperature=959.805    |
 | Etotal =844.567    grad(E)=66.904     E(BOND)=283.019    E(ANGL)=402.715    |
 | E(IMPR)=88.524     E(VDW )=20.115     E(CDIH)=30.256     E(NOE )=19.939     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1621.363        E(kin)=788.953       temperature=983.938    |
 | Etotal =832.410    grad(E)=67.236     E(BOND)=302.319    E(ANGL)=393.341    |
 | E(IMPR)=69.993     E(VDW )=19.707     E(CDIH)=35.919     E(NOE )=11.132     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1592.682        E(kin)=823.134       temperature=1026.567   |
 | Etotal =769.549    grad(E)=62.887     E(BOND)=278.934    E(ANGL)=329.745    |
 | E(IMPR)=84.823     E(VDW )=21.268     E(CDIH)=40.425     E(NOE )=14.353     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1600.612        E(kin)=764.111       temperature=952.957    |
 | Etotal =836.501    grad(E)=65.065     E(BOND)=286.209    E(ANGL)=386.686    |
 | E(IMPR)=83.879     E(VDW )=22.214     E(CDIH)=33.555     E(NOE )=23.957     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1641.661        E(kin)=859.963       temperature=1072.499   |
 | Etotal =781.698    grad(E)=63.129     E(BOND)=281.834    E(ANGL)=335.936    |
 | E(IMPR)=75.173     E(VDW )=24.803     E(CDIH)=34.612     E(NOE )=29.340     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1629.466        E(kin)=832.762       temperature=1038.575   |
 | Etotal =796.704    grad(E)=65.028     E(BOND)=260.853    E(ANGL)=359.485    |
 | E(IMPR)=100.549    E(VDW )=25.139     E(CDIH)=27.145     E(NOE )=23.534     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1614.781        E(kin)=817.595       temperature=1019.659   |
 | Etotal =797.186    grad(E)=62.564     E(BOND)=245.838    E(ANGL)=391.161    |
 | E(IMPR)=90.084     E(VDW )=26.456     E(CDIH)=28.941     E(NOE )=14.707     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1655.017        E(kin)=771.953       temperature=962.737    |
 | Etotal =883.064    grad(E)=69.798     E(BOND)=336.682    E(ANGL)=385.069    |
 | E(IMPR)=87.472     E(VDW )=25.489     E(CDIH)=24.357     E(NOE )=23.994     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1652.230        E(kin)=818.350       temperature=1020.601   |
 | Etotal =833.880    grad(E)=66.597     E(BOND)=275.451    E(ANGL)=396.709    |
 | E(IMPR)=91.094     E(VDW )=22.977     E(CDIH)=29.058     E(NOE )=18.590     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1615.181        E(kin)=844.487       temperature=1053.197   |
 | Etotal =770.694    grad(E)=63.277     E(BOND)=240.454    E(ANGL)=373.521    |
 | E(IMPR)=84.442     E(VDW )=22.674     E(CDIH)=39.148     E(NOE )=10.455     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1630.408        E(kin)=759.498       temperature=947.205    |
 | Etotal =870.910    grad(E)=67.787     E(BOND)=277.596    E(ANGL)=438.658    |
 | E(IMPR)=80.359     E(VDW )=23.464     E(CDIH)=35.170     E(NOE )=15.662     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1642.421        E(kin)=824.543       temperature=1028.325   |
 | Etotal =817.878    grad(E)=65.464     E(BOND)=269.409    E(ANGL)=383.755    |
 | E(IMPR)=98.283     E(VDW )=22.143     E(CDIH)=28.176     E(NOE )=16.112     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1635.594        E(kin)=812.045       temperature=1012.737   |
 | Etotal =823.550    grad(E)=67.985     E(BOND)=302.637    E(ANGL)=379.837    |
 | E(IMPR)=82.677     E(VDW )=19.310     E(CDIH)=27.674     E(NOE )=11.415     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1585.810        E(kin)=775.979       temperature=967.759    |
 | Etotal =809.831    grad(E)=68.253     E(BOND)=286.690    E(ANGL)=372.757    |
 | E(IMPR)=82.835     E(VDW )=19.088     E(CDIH)=31.083     E(NOE )=17.378     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1622.761        E(kin)=830.352       temperature=1035.569   |
 | Etotal =792.409    grad(E)=65.226     E(BOND)=250.955    E(ANGL)=385.408    |
 | E(IMPR)=77.000     E(VDW )=19.890     E(CDIH)=45.560     E(NOE )=13.596     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1633.940        E(kin)=761.200       temperature=949.326    |
 | Etotal =872.740    grad(E)=69.570     E(BOND)=274.878    E(ANGL)=443.178    |
 | E(IMPR)=81.443     E(VDW )=21.262     E(CDIH)=40.685     E(NOE )=11.294     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1620.237        E(kin)=790.885       temperature=986.348    |
 | Etotal =829.352    grad(E)=69.403     E(BOND)=268.940    E(ANGL)=391.097    |
 | E(IMPR)=76.109     E(VDW )=22.646     E(CDIH)=57.348     E(NOE )=13.212     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1649.917        E(kin)=833.764       temperature=1039.825   |
 | Etotal =816.153    grad(E)=69.186     E(BOND)=291.169    E(ANGL)=367.833    |
 | E(IMPR)=69.221     E(VDW )=24.032     E(CDIH)=43.928     E(NOE )=19.970     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1622.031        E(kin)=807.369       temperature=1006.907   |
 | Etotal =814.661    grad(E)=69.764     E(BOND)=303.276    E(ANGL)=362.443    |
 | E(IMPR)=69.014     E(VDW )=24.139     E(CDIH)=46.599     E(NOE )=9.192      |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1609.078        E(kin)=772.247       temperature=963.103    |
 | Etotal =836.832    grad(E)=68.386     E(BOND)=276.297    E(ANGL)=417.837    |
 | E(IMPR)=73.217     E(VDW )=23.102     E(CDIH)=38.432     E(NOE )=7.948      |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1599.235        E(kin)=783.345       temperature=976.945    |
 | Etotal =815.889    grad(E)=69.007     E(BOND)=289.723    E(ANGL)=370.406    |
 | E(IMPR)=83.711     E(VDW )=23.018     E(CDIH)=39.181     E(NOE )=9.849      |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1624.910        E(kin)=754.653       temperature=941.162    |
 | Etotal =870.257    grad(E)=70.251     E(BOND)=311.828    E(ANGL)=381.159    |
 | E(IMPR)=92.353     E(VDW )=23.411     E(CDIH)=44.564     E(NOE )=16.942     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1636.041        E(kin)=827.479       temperature=1031.986   |
 | Etotal =808.562    grad(E)=64.675     E(BOND)=247.795    E(ANGL)=382.360    |
 | E(IMPR)=111.114    E(VDW )=19.270     E(CDIH)=30.810     E(NOE )=17.212     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1617.114        E(kin)=766.906       temperature=956.442    |
 | Etotal =850.209    grad(E)=69.624     E(BOND)=272.717    E(ANGL)=404.315    |
 | E(IMPR)=95.136     E(VDW )=19.122     E(CDIH)=31.600     E(NOE )=27.318     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1633.925        E(kin)=808.789       temperature=1008.677   |
 | Etotal =825.135    grad(E)=66.617     E(BOND)=264.797    E(ANGL)=395.266    |
 | E(IMPR)=97.295     E(VDW )=19.713     E(CDIH)=28.159     E(NOE )=19.906     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1614.691        E(kin)=790.199       temperature=985.493    |
 | Etotal =824.492    grad(E)=70.520     E(BOND)=304.578    E(ANGL)=380.415    |
 | E(IMPR)=74.960     E(VDW )=18.399     E(CDIH)=32.635     E(NOE )=13.505     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1627.731        E(kin)=786.264       temperature=980.585    |
 | Etotal =841.467    grad(E)=68.475     E(BOND)=298.426    E(ANGL)=395.991    |
 | E(IMPR)=82.175     E(VDW )=18.708     E(CDIH)=31.061     E(NOE )=15.106     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1620.217        E(kin)=814.740       temperature=1016.098   |
 | Etotal =805.478    grad(E)=67.664     E(BOND)=278.121    E(ANGL)=379.358    |
 | E(IMPR)=75.361     E(VDW )=18.873     E(CDIH)=39.597     E(NOE )=14.167     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1626.973        E(kin)=816.420       temperature=1018.193   |
 | Etotal =810.553    grad(E)=68.063     E(BOND)=258.563    E(ANGL)=398.617    |
 | E(IMPR)=77.681     E(VDW )=19.307     E(CDIH)=37.707     E(NOE )=18.678     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1611.582        E(kin)=859.136       temperature=1071.467   |
 | Etotal =752.446    grad(E)=63.199     E(BOND)=227.724    E(ANGL)=368.738    |
 | E(IMPR)=71.756     E(VDW )=16.834     E(CDIH)=38.902     E(NOE )=28.491     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1625.457        E(kin)=787.651       temperature=982.315    |
 | Etotal =837.806    grad(E)=66.723     E(BOND)=285.851    E(ANGL)=364.359    |
 | E(IMPR)=114.329    E(VDW )=15.986     E(CDIH)=31.427     E(NOE )=25.853     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1603.076        E(kin)=801.036       temperature=999.008    |
 | Etotal =802.039    grad(E)=65.928     E(BOND)=262.548    E(ANGL)=364.152    |
 | E(IMPR)=89.389     E(VDW )=15.889     E(CDIH)=38.926     E(NOE )=31.136     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1624.305        E(kin)=810.167       temperature=1010.395   |
 | Etotal =814.138    grad(E)=66.224     E(BOND)=279.632    E(ANGL)=396.263    |
 | E(IMPR)=76.934     E(VDW )=16.113     E(CDIH)=35.632     E(NOE )=9.564      |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1602.663        E(kin)=802.257       temperature=1000.530   |
 | Etotal =800.406    grad(E)=66.580     E(BOND)=286.553    E(ANGL)=369.078    |
 | E(IMPR)=76.530     E(VDW )=15.886     E(CDIH)=34.739     E(NOE )=17.619     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1598.612        E(kin)=774.844       temperature=966.342    |
 | Etotal =823.769    grad(E)=67.334     E(BOND)=278.113    E(ANGL)=398.705    |
 | E(IMPR)=63.800     E(VDW )=17.194     E(CDIH)=33.275     E(NOE )=32.681     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1609.806        E(kin)=826.043       temperature=1030.195   |
 | Etotal =783.763    grad(E)=66.028     E(BOND)=271.410    E(ANGL)=367.325    |
 | E(IMPR)=64.611     E(VDW )=17.508     E(CDIH)=33.013     E(NOE )=29.896     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1615.761        E(kin)=813.968       temperature=1015.136   |
 | Etotal =801.793    grad(E)=66.869     E(BOND)=274.480    E(ANGL)=386.099    |
 | E(IMPR)=64.320     E(VDW )=17.178     E(CDIH)=37.352     E(NOE )=22.364     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1609.240        E(kin)=785.519       temperature=979.655    |
 | Etotal =823.721    grad(E)=65.567     E(BOND)=309.580    E(ANGL)=368.211    |
 | E(IMPR)=73.732     E(VDW )=18.945     E(CDIH)=42.426     E(NOE )=10.827     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1642.436        E(kin)=778.382       temperature=970.754    |
 | Etotal =864.054    grad(E)=68.625     E(BOND)=295.355    E(ANGL)=419.437    |
 | E(IMPR)=72.103     E(VDW )=19.800     E(CDIH)=29.131     E(NOE )=28.228     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1638.703        E(kin)=836.289       temperature=1042.973   |
 | Etotal =802.414    grad(E)=66.325     E(BOND)=299.115    E(ANGL)=347.446    |
 | E(IMPR)=75.004     E(VDW )=21.751     E(CDIH)=29.866     E(NOE )=29.231     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1593.085        E(kin)=846.292       temperature=1055.448   |
 | Etotal =746.794    grad(E)=61.997     E(BOND)=253.703    E(ANGL)=346.152    |
 | E(IMPR)=75.089     E(VDW )=22.979     E(CDIH)=28.188     E(NOE )=20.682     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1584.300        E(kin)=814.726       temperature=1016.082   |
 | Etotal =769.573    grad(E)=65.797     E(BOND)=258.182    E(ANGL)=372.025    |
 | E(IMPR)=70.063     E(VDW )=22.666     E(CDIH)=28.475     E(NOE )=18.163     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1589.565        E(kin)=773.956       temperature=965.236    |
 | Etotal =815.609    grad(E)=66.280     E(BOND)=277.971    E(ANGL)=392.835    |
 | E(IMPR)=74.211     E(VDW )=22.642     E(CDIH)=32.910     E(NOE )=15.039     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1611.129        E(kin)=771.869       temperature=962.632    |
 | Etotal =839.260    grad(E)=67.028     E(BOND)=273.027    E(ANGL)=435.061    |
 | E(IMPR)=57.782     E(VDW )=22.745     E(CDIH)=33.753     E(NOE )=16.892     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1616.771        E(kin)=808.746       temperature=1008.624   |
 | Etotal =808.024    grad(E)=68.098     E(BOND)=278.473    E(ANGL)=379.287    |
 | E(IMPR)=69.937     E(VDW )=24.713     E(CDIH)=38.836     E(NOE )=16.778     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1614.797        E(kin)=802.399       temperature=1000.707   |
 | Etotal =812.399    grad(E)=65.175     E(BOND)=310.180    E(ANGL)=343.759    |
 | E(IMPR)=83.160     E(VDW )=25.896     E(CDIH)=33.393     E(NOE )=16.011     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1622.791        E(kin)=808.009       temperature=1007.704   |
 | Etotal =814.782    grad(E)=65.954     E(BOND)=260.878    E(ANGL)=413.818    |
 | E(IMPR)=67.845     E(VDW )=26.762     E(CDIH)=22.491     E(NOE )=22.988     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1662.361        E(kin)=756.226       temperature=943.124    |
 | Etotal =906.135    grad(E)=72.077     E(BOND)=331.260    E(ANGL)=431.106    |
 | E(IMPR)=70.476     E(VDW )=30.606     E(CDIH)=24.070     E(NOE )=18.616     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1618.269        E(kin)=803.181       temperature=1001.682   |
 | Etotal =815.089    grad(E)=66.818     E(BOND)=262.423    E(ANGL)=404.325    |
 | E(IMPR)=64.350     E(VDW )=29.913     E(CDIH)=25.358     E(NOE )=28.720     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1598.411        E(kin)=824.018       temperature=1027.670   |
 | Etotal =774.393    grad(E)=65.861     E(BOND)=262.237    E(ANGL)=351.741    |
 | E(IMPR)=80.073     E(VDW )=31.478     E(CDIH)=28.556     E(NOE )=20.307     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1602.084        E(kin)=797.652       temperature=994.787    |
 | Etotal =804.432    grad(E)=67.551     E(BOND)=252.365    E(ANGL)=393.946    |
 | E(IMPR)=82.117     E(VDW )=31.252     E(CDIH)=28.493     E(NOE )=16.259     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1577.541        E(kin)=811.832       temperature=1012.472   |
 | Etotal =765.709    grad(E)=65.978     E(BOND)=273.802    E(ANGL)=357.047    |
 | E(IMPR)=58.972     E(VDW )=31.247     E(CDIH)=30.733     E(NOE )=13.909     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1577.774        E(kin)=796.284       temperature=993.082    |
 | Etotal =781.489    grad(E)=64.853     E(BOND)=258.855    E(ANGL)=358.504    |
 | E(IMPR)=73.888     E(VDW )=30.431     E(CDIH)=39.463     E(NOE )=20.349     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1597.629        E(kin)=773.636       temperature=964.836    |
 | Etotal =823.994    grad(E)=70.649     E(BOND)=311.120    E(ANGL)=367.735    |
 | E(IMPR)=67.015     E(VDW )=28.770     E(CDIH)=39.316     E(NOE )=10.037     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1567.861        E(kin)=822.518       temperature=1025.798   |
 | Etotal =745.343    grad(E)=65.937     E(BOND)=278.583    E(ANGL)=323.507    |
 | E(IMPR)=70.212     E(VDW )=25.595     E(CDIH)=38.849     E(NOE )=8.597      |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1576.441        E(kin)=787.334       temperature=981.919    |
 | Etotal =789.108    grad(E)=66.143     E(BOND)=270.877    E(ANGL)=383.258    |
 | E(IMPR)=62.049     E(VDW )=23.830     E(CDIH)=35.544     E(NOE )=13.551     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1612.581        E(kin)=776.427       temperature=968.316    |
 | Etotal =836.155    grad(E)=67.518     E(BOND)=293.789    E(ANGL)=385.016    |
 | E(IMPR)=74.019     E(VDW )=22.130     E(CDIH)=42.309     E(NOE )=18.891     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1574.332        E(kin)=819.902       temperature=1022.537   |
 | Etotal =754.430    grad(E)=66.757     E(BOND)=278.018    E(ANGL)=340.205    |
 | E(IMPR)=68.046     E(VDW )=19.904     E(CDIH)=30.760     E(NOE )=17.498     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1556.257        E(kin)=810.529       temperature=1010.847   |
 | Etotal =745.728    grad(E)=65.568     E(BOND)=271.912    E(ANGL)=334.399    |
 | E(IMPR)=71.116     E(VDW )=18.684     E(CDIH)=33.906     E(NOE )=15.712     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1576.168        E(kin)=860.892       temperature=1073.657   |
 | Etotal =715.277    grad(E)=65.290     E(BOND)=259.615    E(ANGL)=312.714    |
 | E(IMPR)=71.427     E(VDW )=17.491     E(CDIH)=33.882     E(NOE )=20.148     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1559.334        E(kin)=799.051       temperature=996.533    |
 | Etotal =760.283    grad(E)=65.205     E(BOND)=249.547    E(ANGL)=365.973    |
 | E(IMPR)=75.413     E(VDW )=17.950     E(CDIH)=35.593     E(NOE )=15.807     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1575.754        E(kin)=784.208       temperature=978.020    |
 | Etotal =791.547    grad(E)=63.637     E(BOND)=267.156    E(ANGL)=378.233    |
 | E(IMPR)=85.557     E(VDW )=18.612     E(CDIH)=32.891     E(NOE )=9.097      |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1569.530        E(kin)=809.504       temperature=1009.569   |
 | Etotal =760.026    grad(E)=65.876     E(BOND)=273.366    E(ANGL)=352.834    |
 | E(IMPR)=56.330     E(VDW )=17.914     E(CDIH)=36.553     E(NOE )=23.029     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1576.093        E(kin)=785.421       temperature=979.534    |
 | Etotal =790.672    grad(E)=67.107     E(BOND)=257.899    E(ANGL)=387.002    |
 | E(IMPR)=80.530     E(VDW )=16.969     E(CDIH)=31.153     E(NOE )=17.119     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1586.157        E(kin)=823.086       temperature=1026.507   |
 | Etotal =763.072    grad(E)=63.803     E(BOND)=272.686    E(ANGL)=344.351    |
 | E(IMPR)=75.558     E(VDW )=17.581     E(CDIH)=30.396     E(NOE )=22.501     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1584.108        E(kin)=768.011       temperature=957.821    |
 | Etotal =816.097    grad(E)=67.751     E(BOND)=278.734    E(ANGL)=379.040    |
 | E(IMPR)=80.813     E(VDW )=18.829     E(CDIH)=38.589     E(NOE )=20.093     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1569.677        E(kin)=778.799       temperature=971.275    |
 | Etotal =790.878    grad(E)=68.762     E(BOND)=308.546    E(ANGL)=345.611    |
 | E(IMPR)=69.994     E(VDW )=21.588     E(CDIH)=31.399     E(NOE )=13.740     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1610.800        E(kin)=791.079       temperature=986.590    |
 | Etotal =819.721    grad(E)=66.274     E(BOND)=268.988    E(ANGL)=388.727    |
 | E(IMPR)=94.735     E(VDW )=22.275     E(CDIH)=31.402     E(NOE )=13.594     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1590.334        E(kin)=768.120       temperature=957.957    |
 | Etotal =822.214    grad(E)=70.510     E(BOND)=305.898    E(ANGL)=339.095    |
 | E(IMPR)=89.787     E(VDW )=21.131     E(CDIH)=42.543     E(NOE )=23.760     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1618.343        E(kin)=807.838       temperature=1007.491   |
 | Etotal =810.504    grad(E)=66.077     E(BOND)=264.766    E(ANGL)=369.732    |
 | E(IMPR)=84.779     E(VDW )=21.812     E(CDIH)=35.056     E(NOE )=34.359     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1590.999        E(kin)=850.739       temperature=1060.995   |
 | Etotal =740.260    grad(E)=63.908     E(BOND)=244.155    E(ANGL)=340.556    |
 | E(IMPR)=80.590     E(VDW )=21.808     E(CDIH)=39.148     E(NOE )=14.004     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1610.383        E(kin)=787.826       temperature=982.533    |
 | Etotal =822.557    grad(E)=68.767     E(BOND)=268.414    E(ANGL)=379.150    |
 | E(IMPR)=92.319     E(VDW )=20.787     E(CDIH)=38.593     E(NOE )=23.294     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1555.646        E(kin)=774.958       temperature=966.484    |
 | Etotal =780.689    grad(E)=69.469     E(BOND)=267.318    E(ANGL)=365.700    |
 | E(IMPR)=79.981     E(VDW )=20.489     E(CDIH)=32.154     E(NOE )=15.046     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1597.780        E(kin)=779.775       temperature=972.492    |
 | Etotal =818.005    grad(E)=66.252     E(BOND)=241.917    E(ANGL)=411.506    |
 | E(IMPR)=78.022     E(VDW )=19.932     E(CDIH)=38.119     E(NOE )=28.510     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1587.012        E(kin)=811.928       temperature=1012.592   |
 | Etotal =775.083    grad(E)=68.707     E(BOND)=242.469    E(ANGL)=378.099    |
 | E(IMPR)=74.386     E(VDW )=22.740     E(CDIH)=42.638     E(NOE )=14.751     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1596.977        E(kin)=821.657       temperature=1024.726   |
 | Etotal =775.320    grad(E)=63.494     E(BOND)=246.002    E(ANGL)=365.080    |
 | E(IMPR)=84.383     E(VDW )=24.706     E(CDIH)=39.183     E(NOE )=15.965     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1582.778        E(kin)=792.746       temperature=988.669    |
 | Etotal =790.032    grad(E)=62.706     E(BOND)=239.972    E(ANGL)=373.116    |
 | E(IMPR)=89.222     E(VDW )=25.752     E(CDIH)=34.003     E(NOE )=27.967     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1609.052        E(kin)=826.426       temperature=1030.673   |
 | Etotal =782.626    grad(E)=65.813     E(BOND)=285.908    E(ANGL)=349.882    |
 | E(IMPR)=77.094     E(VDW )=25.868     E(CDIH)=34.454     E(NOE )=9.419      |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1588.075        E(kin)=828.585       temperature=1033.366   |
 | Etotal =759.490    grad(E)=63.299     E(BOND)=220.018    E(ANGL)=376.913    |
 | E(IMPR)=79.021     E(VDW )=28.006     E(CDIH)=41.512     E(NOE )=14.019     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1583.180        E(kin)=778.366       temperature=970.735    |
 | Etotal =804.814    grad(E)=66.512     E(BOND)=277.152    E(ANGL)=369.139    |
 | E(IMPR)=78.580     E(VDW )=26.566     E(CDIH)=43.617     E(NOE )=9.760      |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1627.808        E(kin)=799.906       temperature=997.599    |
 | Etotal =827.902    grad(E)=64.654     E(BOND)=231.894    E(ANGL)=405.303    |
 | E(IMPR)=114.424    E(VDW )=24.634     E(CDIH)=37.893     E(NOE )=13.754     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1601.066        E(kin)=804.449       temperature=1003.264   |
 | Etotal =796.618    grad(E)=67.089     E(BOND)=255.253    E(ANGL)=389.156    |
 | E(IMPR)=69.075     E(VDW )=21.067     E(CDIH)=39.775     E(NOE )=22.292     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1561.198        E(kin)=810.583       temperature=1010.914   |
 | Etotal =750.615    grad(E)=62.554     E(BOND)=264.724    E(ANGL)=348.528    |
 | E(IMPR)=77.878     E(VDW )=20.711     E(CDIH)=34.532     E(NOE )=4.242      |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1592.448        E(kin)=789.961       temperature=985.195    |
 | Etotal =802.487    grad(E)=64.055     E(BOND)=242.684    E(ANGL)=404.934    |
 | E(IMPR)=82.035     E(VDW )=21.443     E(CDIH)=37.854     E(NOE )=13.537     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1608.907        E(kin)=813.813       temperature=1014.942   |
 | Etotal =795.095    grad(E)=65.887     E(BOND)=264.388    E(ANGL)=365.742    |
 | E(IMPR)=84.320     E(VDW )=21.879     E(CDIH)=41.364     E(NOE )=17.403     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1621.527        E(kin)=780.570       temperature=973.484    |
 | Etotal =840.957    grad(E)=68.413     E(BOND)=278.096    E(ANGL)=395.727    |
 | E(IMPR)=91.033     E(VDW )=22.343     E(CDIH)=47.362     E(NOE )=6.395      |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1604.414        E(kin)=793.283       temperature=989.339    |
 | Etotal =811.131    grad(E)=66.560     E(BOND)=296.959    E(ANGL)=350.774    |
 | E(IMPR)=87.986     E(VDW )=22.552     E(CDIH)=41.906     E(NOE )=10.955     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1633.076        E(kin)=796.331       temperature=993.140    |
 | Etotal =836.745    grad(E)=68.973     E(BOND)=304.871    E(ANGL)=366.774    |
 | E(IMPR)=74.366     E(VDW )=20.689     E(CDIH)=49.008     E(NOE )=21.037     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1623.010        E(kin)=809.020       temperature=1008.965   |
 | Etotal =813.990    grad(E)=63.718     E(BOND)=254.119    E(ANGL)=390.522    |
 | E(IMPR)=93.908     E(VDW )=19.337     E(CDIH)=41.399     E(NOE )=14.704     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2948.205        E(kin)=797.338       temperature=994.396    |
 | Etotal =2150.868   grad(E)=146.964    E(BOND)=294.518    E(ANGL)=917.218    |
 | E(IMPR)=875.954    E(VDW )=19.389     E(CDIH)=37.792     E(NOE )=5.996      |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1821.468        E(kin)=873.733       temperature=1089.672   |
 | Etotal =947.735    grad(E)=98.734     E(BOND)=276.452    E(ANGL)=438.661    |
 | E(IMPR)=144.606    E(VDW )=18.054     E(CDIH)=50.786     E(NOE )=19.176     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1717.568        E(kin)=801.452       temperature=999.526    |
 | Etotal =916.116    grad(E)=98.167     E(BOND)=264.586    E(ANGL)=434.232    |
 | E(IMPR)=142.982    E(VDW )=17.129     E(CDIH)=34.651     E(NOE )=22.535     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1721.766        E(kin)=804.735       temperature=1003.621   |
 | Etotal =917.031    grad(E)=97.386     E(BOND)=307.275    E(ANGL)=379.931    |
 | E(IMPR)=127.755    E(VDW )=16.541     E(CDIH)=40.806     E(NOE )=44.722     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1725.899        E(kin)=788.601       temperature=983.500    |
 | Etotal =937.297    grad(E)=94.400     E(BOND)=276.407    E(ANGL)=443.685    |
 | E(IMPR)=124.605    E(VDW )=16.354     E(CDIH)=35.445     E(NOE )=40.800     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1705.542        E(kin)=826.559       temperature=1030.838   |
 | Etotal =878.983    grad(E)=97.147     E(BOND)=266.508    E(ANGL)=381.162    |
 | E(IMPR)=154.170    E(VDW )=17.820     E(CDIH)=37.235     E(NOE )=22.087     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1695.730        E(kin)=874.267       temperature=1090.337   |
 | Etotal =821.464    grad(E)=89.837     E(BOND)=297.391    E(ANGL)=340.777    |
 | E(IMPR)=113.872    E(VDW )=17.777     E(CDIH)=36.345     E(NOE )=15.302     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1698.601        E(kin)=800.954       temperature=998.905    |
 | Etotal =897.647    grad(E)=96.755     E(BOND)=256.040    E(ANGL)=420.746    |
 | E(IMPR)=142.569    E(VDW )=19.369     E(CDIH)=42.145     E(NOE )=16.779     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1717.459        E(kin)=831.637       temperature=1037.172   |
 | Etotal =885.822    grad(E)=97.349     E(BOND)=235.798    E(ANGL)=441.863    |
 | E(IMPR)=125.428    E(VDW )=21.704     E(CDIH)=42.513     E(NOE )=18.516     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1700.631        E(kin)=809.840       temperature=1009.988   |
 | Etotal =890.790    grad(E)=97.592     E(BOND)=295.909    E(ANGL)=394.841    |
 | E(IMPR)=124.391    E(VDW )=22.445     E(CDIH)=35.602     E(NOE )=17.601     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1713.802        E(kin)=776.268       temperature=968.119    |
 | Etotal =937.534    grad(E)=101.990    E(BOND)=265.220    E(ANGL)=428.409    |
 | E(IMPR)=154.866    E(VDW )=22.823     E(CDIH)=37.287     E(NOE )=28.928     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1708.141        E(kin)=826.423       temperature=1030.669   |
 | Etotal =881.718    grad(E)=98.172     E(BOND)=276.243    E(ANGL)=398.771    |
 | E(IMPR)=119.604    E(VDW )=21.195     E(CDIH)=38.246     E(NOE )=27.658     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1733.242        E(kin)=763.982       temperature=952.796    |
 | Etotal =969.260    grad(E)=103.653    E(BOND)=259.511    E(ANGL)=481.194    |
 | E(IMPR)=139.268    E(VDW )=21.930     E(CDIH)=51.976     E(NOE )=15.381     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1736.063        E(kin)=773.244       temperature=964.347    |
 | Etotal =962.819    grad(E)=103.579    E(BOND)=355.151    E(ANGL)=396.518    |
 | E(IMPR)=115.481    E(VDW )=21.692     E(CDIH)=50.810     E(NOE )=23.168     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1749.643        E(kin)=802.767       temperature=1001.167   |
 | Etotal =946.876    grad(E)=102.643    E(BOND)=295.203    E(ANGL)=419.277    |
 | E(IMPR)=135.501    E(VDW )=22.208     E(CDIH)=49.347     E(NOE )=25.340     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1717.409        E(kin)=802.476       temperature=1000.804   |
 | Etotal =914.933    grad(E)=99.826     E(BOND)=246.444    E(ANGL)=451.767    |
 | E(IMPR)=130.902    E(VDW )=21.714     E(CDIH)=40.989     E(NOE )=23.117     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1718.420        E(kin)=813.966       temperature=1015.133   |
 | Etotal =904.455    grad(E)=98.074     E(BOND)=308.410    E(ANGL)=370.134    |
 | E(IMPR)=131.485    E(VDW )=20.572     E(CDIH)=38.117     E(NOE )=35.736     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1720.283        E(kin)=810.665       temperature=1011.016   |
 | Etotal =909.619    grad(E)=95.798     E(BOND)=266.899    E(ANGL)=429.103    |
 | E(IMPR)=148.510    E(VDW )=16.760     E(CDIH)=29.731     E(NOE )=18.615     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1700.671        E(kin)=821.030       temperature=1023.944   |
 | Etotal =879.641    grad(E)=95.173     E(BOND)=255.298    E(ANGL)=444.734    |
 | E(IMPR)=109.239    E(VDW )=16.661     E(CDIH)=34.392     E(NOE )=19.316     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1700.501        E(kin)=834.403       temperature=1040.622   |
 | Etotal =866.098    grad(E)=96.359     E(BOND)=270.638    E(ANGL)=418.497    |
 | E(IMPR)=102.611    E(VDW )=15.265     E(CDIH)=36.220     E(NOE )=22.867     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1687.174        E(kin)=794.599       temperature=990.980    |
 | Etotal =892.575    grad(E)=96.095     E(BOND)=276.391    E(ANGL)=450.868    |
 | E(IMPR)=103.239    E(VDW )=14.775     E(CDIH)=35.574     E(NOE )=11.729     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1683.923        E(kin)=806.077       temperature=1005.295   |
 | Etotal =877.846    grad(E)=93.236     E(BOND)=246.360    E(ANGL)=420.543    |
 | E(IMPR)=138.722    E(VDW )=13.939     E(CDIH)=33.941     E(NOE )=24.340     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1709.935        E(kin)=827.175       temperature=1031.607   |
 | Etotal =882.760    grad(E)=92.902     E(BOND)=287.003    E(ANGL)=393.878    |
 | E(IMPR)=103.754    E(VDW )=12.207     E(CDIH)=39.249     E(NOE )=46.668     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1701.169        E(kin)=805.443       temperature=1004.503   |
 | Etotal =895.727    grad(E)=95.145     E(BOND)=315.744    E(ANGL)=376.547    |
 | E(IMPR)=126.188    E(VDW )=13.661     E(CDIH)=37.792     E(NOE )=25.794     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1704.893        E(kin)=791.471       temperature=987.079    |
 | Etotal =913.423    grad(E)=100.298    E(BOND)=296.230    E(ANGL)=411.127    |
 | E(IMPR)=137.398    E(VDW )=13.541     E(CDIH)=35.983     E(NOE )=19.144     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1709.520        E(kin)=873.642       temperature=1089.558   |
 | Etotal =835.877    grad(E)=97.198     E(BOND)=250.052    E(ANGL)=417.670    |
 | E(IMPR)=107.584    E(VDW )=13.942     E(CDIH)=33.758     E(NOE )=12.871     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1664.491        E(kin)=786.988       temperature=981.488    |
 | Etotal =877.504    grad(E)=96.714     E(BOND)=261.745    E(ANGL)=424.160    |
 | E(IMPR)=126.238    E(VDW )=14.972     E(CDIH)=35.191     E(NOE )=15.197     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1734.296        E(kin)=806.679       temperature=1006.046   |
 | Etotal =927.617    grad(E)=98.235     E(BOND)=297.673    E(ANGL)=422.931    |
 | E(IMPR)=114.131    E(VDW )=15.494     E(CDIH)=36.397     E(NOE )=40.991     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1715.747        E(kin)=776.083       temperature=967.887    |
 | Etotal =939.664    grad(E)=98.133     E(BOND)=297.078    E(ANGL)=445.288    |
 | E(IMPR)=117.578    E(VDW )=13.907     E(CDIH)=37.666     E(NOE )=28.147     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1685.172        E(kin)=808.037       temperature=1007.739   |
 | Etotal =877.134    grad(E)=94.457     E(BOND)=241.914    E(ANGL)=422.037    |
 | E(IMPR)=143.047    E(VDW )=13.339     E(CDIH)=25.218     E(NOE )=31.578     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1680.933        E(kin)=799.940       temperature=997.641    |
 | Etotal =880.993    grad(E)=97.566     E(BOND)=290.442    E(ANGL)=409.680    |
 | E(IMPR)=111.568    E(VDW )=13.334     E(CDIH)=34.895     E(NOE )=21.074     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1709.234        E(kin)=828.412       temperature=1033.149   |
 | Etotal =880.822    grad(E)=98.269     E(BOND)=317.687    E(ANGL)=366.778    |
 | E(IMPR)=116.963    E(VDW )=13.523     E(CDIH)=40.013     E(NOE )=25.858     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1684.744        E(kin)=837.443       temperature=1044.413   |
 | Etotal =847.301    grad(E)=99.013     E(BOND)=250.895    E(ANGL)=403.787    |
 | E(IMPR)=124.350    E(VDW )=14.241     E(CDIH)=27.356     E(NOE )=26.672     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1710.458        E(kin)=807.944       temperature=1007.623   |
 | Etotal =902.514    grad(E)=96.088     E(BOND)=279.432    E(ANGL)=405.852    |
 | E(IMPR)=135.187    E(VDW )=16.127     E(CDIH)=30.576     E(NOE )=35.340     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1678.066        E(kin)=777.371       temperature=969.494    |
 | Etotal =900.695    grad(E)=99.455     E(BOND)=297.103    E(ANGL)=398.482    |
 | E(IMPR)=126.682    E(VDW )=17.953     E(CDIH)=27.000     E(NOE )=33.475     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1708.040        E(kin)=797.315       temperature=994.367    |
 | Etotal =910.725    grad(E)=96.459     E(BOND)=285.554    E(ANGL)=415.705    |
 | E(IMPR)=131.657    E(VDW )=20.681     E(CDIH)=39.627     E(NOE )=17.502     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1720.234        E(kin)=840.171       temperature=1047.815   |
 | Etotal =880.063    grad(E)=98.783     E(BOND)=289.570    E(ANGL)=381.493    |
 | E(IMPR)=133.922    E(VDW )=20.539     E(CDIH)=36.278     E(NOE )=18.262     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1702.652        E(kin)=776.189       temperature=968.020    |
 | Etotal =926.464    grad(E)=99.552     E(BOND)=281.071    E(ANGL)=454.288    |
 | E(IMPR)=122.720    E(VDW )=19.135     E(CDIH)=28.741     E(NOE )=20.509     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1690.604        E(kin)=802.245       temperature=1000.516   |
 | Etotal =888.359    grad(E)=96.922     E(BOND)=286.204    E(ANGL)=406.198    |
 | E(IMPR)=125.234    E(VDW )=18.904     E(CDIH)=32.121     E(NOE )=19.697     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1716.138        E(kin)=784.767       temperature=978.719    |
 | Etotal =931.370    grad(E)=100.630    E(BOND)=312.294    E(ANGL)=424.193    |
 | E(IMPR)=123.584    E(VDW )=19.734     E(CDIH)=36.189     E(NOE )=15.376     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1693.634        E(kin)=809.279       temperature=1009.288   |
 | Etotal =884.355    grad(E)=96.486     E(BOND)=239.907    E(ANGL)=448.843    |
 | E(IMPR)=115.865    E(VDW )=17.873     E(CDIH)=45.885     E(NOE )=15.982     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1713.036        E(kin)=810.762       temperature=1011.137   |
 | Etotal =902.274    grad(E)=98.698     E(BOND)=242.319    E(ANGL)=451.006    |
 | E(IMPR)=130.253    E(VDW )=17.681     E(CDIH)=38.579     E(NOE )=22.435     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1696.074        E(kin)=798.112       temperature=995.361    |
 | Etotal =897.963    grad(E)=100.468    E(BOND)=308.584    E(ANGL)=394.168    |
 | E(IMPR)=119.702    E(VDW )=17.392     E(CDIH)=34.248     E(NOE )=23.868     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1693.669        E(kin)=834.426       temperature=1040.650   |
 | Etotal =859.242    grad(E)=97.574     E(BOND)=272.310    E(ANGL)=407.162    |
 | E(IMPR)=116.786    E(VDW )=17.521     E(CDIH)=29.609     E(NOE )=15.854     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1698.649        E(kin)=826.292       temperature=1030.505   |
 | Etotal =872.357    grad(E)=92.571     E(BOND)=314.388    E(ANGL)=389.734    |
 | E(IMPR)=102.001    E(VDW )=16.011     E(CDIH)=27.347     E(NOE )=22.876     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1674.038        E(kin)=772.222       temperature=963.072    |
 | Etotal =901.816    grad(E)=95.352     E(BOND)=305.550    E(ANGL)=401.447    |
 | E(IMPR)=117.952    E(VDW )=14.617     E(CDIH)=30.963     E(NOE )=31.287     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1697.942        E(kin)=856.145       temperature=1067.736   |
 | Etotal =841.797    grad(E)=95.463     E(BOND)=258.898    E(ANGL)=399.828    |
 | E(IMPR)=115.916    E(VDW )=13.792     E(CDIH)=25.641     E(NOE )=27.723     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1701.863        E(kin)=809.614       temperature=1009.706   |
 | Etotal =892.249    grad(E)=96.262     E(BOND)=287.238    E(ANGL)=403.568    |
 | E(IMPR)=127.777    E(VDW )=14.353     E(CDIH)=32.426     E(NOE )=26.887     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1688.935        E(kin)=791.772       temperature=987.454    |
 | Etotal =897.163    grad(E)=97.115     E(BOND)=334.869    E(ANGL)=369.572    |
 | E(IMPR)=115.319    E(VDW )=15.092     E(CDIH)=37.288     E(NOE )=25.023     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1694.992        E(kin)=824.108       temperature=1027.782   |
 | Etotal =870.885    grad(E)=97.432     E(BOND)=259.566    E(ANGL)=410.443    |
 | E(IMPR)=127.829    E(VDW )=15.625     E(CDIH)=36.659     E(NOE )=20.761     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1696.274        E(kin)=792.936       temperature=988.906    |
 | Etotal =903.338    grad(E)=96.791     E(BOND)=293.085    E(ANGL)=443.919    |
 | E(IMPR)=98.098     E(VDW )=17.052     E(CDIH)=28.037     E(NOE )=23.147     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1687.144        E(kin)=780.251       temperature=973.086    |
 | Etotal =906.893    grad(E)=97.876     E(BOND)=304.952    E(ANGL)=426.969    |
 | E(IMPR)=103.632    E(VDW )=18.904     E(CDIH)=30.084     E(NOE )=22.352     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1707.386        E(kin)=751.960       temperature=937.803    |
 | Etotal =955.426    grad(E)=101.281    E(BOND)=281.884    E(ANGL)=489.668    |
 | E(IMPR)=100.280    E(VDW )=20.919     E(CDIH)=41.929     E(NOE )=20.747     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1699.468        E(kin)=769.613       temperature=959.818    |
 | Etotal =929.855    grad(E)=98.582     E(BOND)=259.380    E(ANGL)=488.037    |
 | E(IMPR)=102.190    E(VDW )=20.613     E(CDIH)=29.637     E(NOE )=29.999     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1689.635        E(kin)=821.740       temperature=1024.829   |
 | Etotal =867.895    grad(E)=94.614     E(BOND)=322.844    E(ANGL)=362.528    |
 | E(IMPR)=111.671    E(VDW )=22.484     E(CDIH)=26.913     E(NOE )=21.455     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1699.242        E(kin)=786.613       temperature=981.021    |
 | Etotal =912.629    grad(E)=98.381     E(BOND)=291.590    E(ANGL)=436.663    |
 | E(IMPR)=99.328     E(VDW )=22.339     E(CDIH)=30.346     E(NOE )=32.362     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1695.541        E(kin)=776.061       temperature=967.860    |
 | Etotal =919.481    grad(E)=98.944     E(BOND)=293.215    E(ANGL)=443.652    |
 | E(IMPR)=119.654    E(VDW )=22.497     E(CDIH)=26.092     E(NOE )=14.370     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1684.534        E(kin)=822.387       temperature=1025.635   |
 | Etotal =862.147    grad(E)=97.438     E(BOND)=270.157    E(ANGL)=395.820    |
 | E(IMPR)=125.590    E(VDW )=19.464     E(CDIH)=29.065     E(NOE )=22.052     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1712.049        E(kin)=763.746       temperature=952.502    |
 | Etotal =948.303    grad(E)=100.333    E(BOND)=320.665    E(ANGL)=449.507    |
 | E(IMPR)=112.459    E(VDW )=19.294     E(CDIH)=27.687     E(NOE )=18.691     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1700.620        E(kin)=783.811       temperature=977.526    |
 | Etotal =916.809    grad(E)=98.532     E(BOND)=303.719    E(ANGL)=443.070    |
 | E(IMPR)=102.340    E(VDW )=18.778     E(CDIH)=31.301     E(NOE )=17.601     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1674.125        E(kin)=821.827       temperature=1024.937   |
 | Etotal =852.298    grad(E)=93.528     E(BOND)=263.622    E(ANGL)=426.373    |
 | E(IMPR)=97.485     E(VDW )=17.004     E(CDIH)=27.555     E(NOE )=20.259     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1698.295        E(kin)=839.300       temperature=1046.729   |
 | Etotal =858.995    grad(E)=96.775     E(BOND)=259.192    E(ANGL)=430.516    |
 | E(IMPR)=113.732    E(VDW )=16.259     E(CDIH)=20.182     E(NOE )=19.113     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1671.457        E(kin)=836.006       temperature=1042.620   |
 | Etotal =835.451    grad(E)=90.168     E(BOND)=286.496    E(ANGL)=384.514    |
 | E(IMPR)=97.462     E(VDW )=16.805     E(CDIH)=21.490     E(NOE )=28.684     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1698.383        E(kin)=810.108       temperature=1010.322   |
 | Etotal =888.275    grad(E)=97.096     E(BOND)=255.859    E(ANGL)=420.833    |
 | E(IMPR)=134.536    E(VDW )=17.667     E(CDIH)=32.524     E(NOE )=26.855     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1690.282        E(kin)=792.702       temperature=988.614    |
 | Etotal =897.580    grad(E)=96.507     E(BOND)=324.510    E(ANGL)=398.491    |
 | E(IMPR)=105.162    E(VDW )=17.741     E(CDIH)=27.637     E(NOE )=24.039     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1715.733        E(kin)=811.730       temperature=1012.345   |
 | Etotal =904.003    grad(E)=100.777    E(BOND)=309.226    E(ANGL)=405.831    |
 | E(IMPR)=122.331    E(VDW )=17.049     E(CDIH)=32.018     E(NOE )=17.548     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1705.049        E(kin)=784.646       temperature=978.567    |
 | Etotal =920.403    grad(E)=96.533     E(BOND)=271.824    E(ANGL)=467.615    |
 | E(IMPR)=115.370    E(VDW )=16.078     E(CDIH)=33.154     E(NOE )=16.362     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1715.546        E(kin)=783.576       temperature=977.233    |
 | Etotal =931.970    grad(E)=103.385    E(BOND)=324.228    E(ANGL)=420.336    |
 | E(IMPR)=123.579    E(VDW )=15.198     E(CDIH)=31.878     E(NOE )=16.751     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1729.253        E(kin)=805.549       temperature=1004.636   |
 | Etotal =923.704    grad(E)=95.602     E(BOND)=314.563    E(ANGL)=431.336    |
 | E(IMPR)=105.726    E(VDW )=14.299     E(CDIH)=35.334     E(NOE )=22.447     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1709.178        E(kin)=799.576       temperature=997.187    |
 | Etotal =909.602    grad(E)=96.194     E(BOND)=332.364    E(ANGL)=377.155    |
 | E(IMPR)=126.631    E(VDW )=13.816     E(CDIH)=40.594     E(NOE )=19.042     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1716.811        E(kin)=809.582       temperature=1009.666   |
 | Etotal =907.229    grad(E)=97.693     E(BOND)=306.045    E(ANGL)=437.255    |
 | E(IMPR)=97.811     E(VDW )=13.315     E(CDIH)=36.433     E(NOE )=16.370     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1687.911        E(kin)=818.142       temperature=1020.341   |
 | Etotal =869.769    grad(E)=96.707     E(BOND)=311.167    E(ANGL)=411.514    |
 | E(IMPR)=86.950     E(VDW )=14.407     E(CDIH)=36.359     E(NOE )=9.371      |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1721.242        E(kin)=731.754       temperature=912.603    |
 | Etotal =989.488    grad(E)=102.159    E(BOND)=350.324    E(ANGL)=456.232    |
 | E(IMPR)=113.839    E(VDW )=16.658     E(CDIH)=36.567     E(NOE )=15.869     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1691.857        E(kin)=789.774       temperature=984.962    |
 | Etotal =902.083    grad(E)=94.364     E(BOND)=294.491    E(ANGL)=443.398    |
 | E(IMPR)=84.562     E(VDW )=18.232     E(CDIH)=40.426     E(NOE )=20.973     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1697.600        E(kin)=846.618       temperature=1055.856   |
 | Etotal =850.982    grad(E)=94.980     E(BOND)=273.563    E(ANGL)=397.279    |
 | E(IMPR)=112.157    E(VDW )=18.584     E(CDIH)=33.989     E(NOE )=15.410     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1716.969        E(kin)=847.828       temperature=1057.364   |
 | Etotal =869.141    grad(E)=95.041     E(BOND)=296.999    E(ANGL)=398.461    |
 | E(IMPR)=108.075    E(VDW )=17.899     E(CDIH)=29.369     E(NOE )=18.337     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1686.376        E(kin)=811.924       temperature=1012.587   |
 | Etotal =874.452    grad(E)=97.248     E(BOND)=274.895    E(ANGL)=424.459    |
 | E(IMPR)=106.724    E(VDW )=16.928     E(CDIH)=30.051     E(NOE )=21.394     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1709.142        E(kin)=759.433       temperature=947.122    |
 | Etotal =949.710    grad(E)=98.630     E(BOND)=295.356    E(ANGL)=452.173    |
 | E(IMPR)=125.921    E(VDW )=16.495     E(CDIH)=35.750     E(NOE )=24.015     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1703.413        E(kin)=808.396       temperature=1008.186   |
 | Etotal =895.017    grad(E)=95.515     E(BOND)=307.127    E(ANGL)=404.929    |
 | E(IMPR)=107.978    E(VDW )=14.907     E(CDIH)=37.630     E(NOE )=22.446     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1658.349        E(kin)=816.512       temperature=1018.308   |
 | Etotal =841.838    grad(E)=95.880     E(BOND)=265.897    E(ANGL)=380.979    |
 | E(IMPR)=128.991    E(VDW )=15.061     E(CDIH)=29.205     E(NOE )=21.704     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1705.425        E(kin)=768.537       temperature=958.477    |
 | Etotal =936.888    grad(E)=99.422     E(BOND)=319.355    E(ANGL)=423.338    |
 | E(IMPR)=128.788    E(VDW )=14.598     E(CDIH)=34.808     E(NOE )=16.002     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1700.512        E(kin)=819.763       temperature=1022.364   |
 | Etotal =880.749    grad(E)=95.612     E(BOND)=307.776    E(ANGL)=397.870    |
 | E(IMPR)=105.496    E(VDW )=14.756     E(CDIH)=40.441     E(NOE )=14.410     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1687.522        E(kin)=834.850       temperature=1041.179   |
 | Etotal =852.671    grad(E)=90.697     E(BOND)=313.250    E(ANGL)=364.394    |
 | E(IMPR)=96.406     E(VDW )=17.792     E(CDIH)=50.388     E(NOE )=10.441     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1703.606        E(kin)=767.668       temperature=957.393    |
 | Etotal =935.938    grad(E)=93.823     E(BOND)=295.015    E(ANGL)=423.362    |
 | E(IMPR)=139.937    E(VDW )=19.195     E(CDIH)=48.247     E(NOE )=10.182     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1696.688        E(kin)=853.494       temperature=1064.430   |
 | Etotal =843.194    grad(E)=94.842     E(BOND)=289.989    E(ANGL)=390.180    |
 | E(IMPR)=95.537     E(VDW )=18.472     E(CDIH)=34.160     E(NOE )=14.855     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1676.086        E(kin)=772.922       temperature=963.945    |
 | Etotal =903.165    grad(E)=97.597     E(BOND)=307.767    E(ANGL)=405.868    |
 | E(IMPR)=117.461    E(VDW )=17.751     E(CDIH)=26.898     E(NOE )=27.420     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1692.662        E(kin)=749.857       temperature=935.180    |
 | Etotal =942.805    grad(E)=98.404     E(BOND)=293.458    E(ANGL)=479.768    |
 | E(IMPR)=98.048     E(VDW )=18.091     E(CDIH)=20.807     E(NOE )=32.633     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1694.632        E(kin)=787.138       temperature=981.675    |
 | Etotal =907.494    grad(E)=99.110     E(BOND)=303.494    E(ANGL)=428.770    |
 | E(IMPR)=108.106    E(VDW )=20.997     E(CDIH)=28.925     E(NOE )=17.202     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1742.970        E(kin)=761.076       temperature=949.172    |
 | Etotal =981.895    grad(E)=101.361    E(BOND)=354.944    E(ANGL)=428.716    |
 | E(IMPR)=114.176    E(VDW )=22.262     E(CDIH)=36.543     E(NOE )=25.253     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1685.888        E(kin)=785.452       temperature=979.573    |
 | Etotal =900.435    grad(E)=99.026     E(BOND)=307.812    E(ANGL)=424.930    |
 | E(IMPR)=94.797     E(VDW )=21.275     E(CDIH)=28.303     E(NOE )=23.320     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1724.062        E(kin)=804.738       temperature=1003.624   |
 | Etotal =919.324    grad(E)=94.330     E(BOND)=298.684    E(ANGL)=441.377    |
 | E(IMPR)=109.008    E(VDW )=21.915     E(CDIH)=30.448     E(NOE )=17.892     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1661.797        E(kin)=789.381       temperature=984.472    |
 | Etotal =872.416    grad(E)=90.904     E(BOND)=284.705    E(ANGL)=399.873    |
 | E(IMPR)=115.037    E(VDW )=19.890     E(CDIH)=31.552     E(NOE )=21.359     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1705.138        E(kin)=821.011       temperature=1023.920   |
 | Etotal =884.127    grad(E)=90.309     E(BOND)=291.876    E(ANGL)=400.724    |
 | E(IMPR)=100.005    E(VDW )=17.795     E(CDIH)=48.340     E(NOE )=25.386     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1706.970        E(kin)=785.810       temperature=980.019    |
 | Etotal =921.159    grad(E)=99.820     E(BOND)=272.431    E(ANGL)=465.044    |
 | E(IMPR)=112.930    E(VDW )=16.923     E(CDIH)=34.820     E(NOE )=19.010     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1672.842        E(kin)=778.724       temperature=971.182    |
 | Etotal =894.118    grad(E)=95.448     E(BOND)=291.098    E(ANGL)=423.454    |
 | E(IMPR)=109.521    E(VDW )=14.786     E(CDIH)=28.759     E(NOE )=26.500     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1691.345        E(kin)=793.499       temperature=989.608    |
 | Etotal =897.846    grad(E)=98.372     E(BOND)=292.537    E(ANGL)=442.042    |
 | E(IMPR)=100.813    E(VDW )=13.274     E(CDIH)=28.903     E(NOE )=20.279     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1700.159        E(kin)=791.095       temperature=986.610    |
 | Etotal =909.064    grad(E)=98.148     E(BOND)=313.758    E(ANGL)=402.340    |
 | E(IMPR)=106.139    E(VDW )=12.655     E(CDIH)=40.187     E(NOE )=33.984     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1708.313        E(kin)=803.558       temperature=1002.153   |
 | Etotal =904.756    grad(E)=93.969     E(BOND)=312.929    E(ANGL)=399.823    |
 | E(IMPR)=111.116    E(VDW )=13.055     E(CDIH)=40.641     E(NOE )=27.192     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1677.753        E(kin)=846.791       temperature=1056.072   |
 | Etotal =830.961    grad(E)=92.948     E(BOND)=269.828    E(ANGL)=390.573    |
 | E(IMPR)=106.544    E(VDW )=13.945     E(CDIH)=27.422     E(NOE )=22.649     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1680.021        E(kin)=803.356       temperature=1001.901   |
 | Etotal =876.665    grad(E)=95.471     E(BOND)=332.685    E(ANGL)=397.951    |
 | E(IMPR)=85.790     E(VDW )=13.900     E(CDIH)=26.901     E(NOE )=19.437     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1705.825        E(kin)=809.376       temperature=1009.409   |
 | Etotal =896.450    grad(E)=98.764     E(BOND)=264.714    E(ANGL)=449.106    |
 | E(IMPR)=108.228    E(VDW )=15.523     E(CDIH)=35.492     E(NOE )=23.388     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1695.624        E(kin)=824.349       temperature=1028.083   |
 | Etotal =871.275    grad(E)=96.292     E(BOND)=293.814    E(ANGL)=400.926    |
 | E(IMPR)=107.805    E(VDW )=15.324     E(CDIH)=31.844     E(NOE )=21.562     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1669.089        E(kin)=821.837       temperature=1024.950   |
 | Etotal =847.252    grad(E)=93.915     E(BOND)=270.193    E(ANGL)=397.835    |
 | E(IMPR)=98.881     E(VDW )=16.043     E(CDIH)=34.353     E(NOE )=29.946     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1658.829        E(kin)=785.990       temperature=980.244    |
 | Etotal =872.838    grad(E)=97.391     E(BOND)=272.153    E(ANGL)=419.013    |
 | E(IMPR)=115.314    E(VDW )=15.986     E(CDIH)=32.927     E(NOE )=17.446     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1682.496        E(kin)=760.086       temperature=947.937    |
 | Etotal =922.409    grad(E)=95.151     E(BOND)=324.655    E(ANGL)=441.040    |
 | E(IMPR)=84.102     E(VDW )=19.043     E(CDIH)=39.716     E(NOE )=13.854     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1687.843        E(kin)=841.676       temperature=1049.691   |
 | Etotal =846.167    grad(E)=92.041     E(BOND)=312.283    E(ANGL)=317.790    |
 | E(IMPR)=139.391    E(VDW )=20.555     E(CDIH)=37.196     E(NOE )=18.953     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1710.291        E(kin)=781.104       temperature=974.149    |
 | Etotal =929.187    grad(E)=95.718     E(BOND)=299.413    E(ANGL)=434.790    |
 | E(IMPR)=110.135    E(VDW )=22.514     E(CDIH)=38.194     E(NOE )=24.141     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1706.011        E(kin)=825.574       temperature=1029.610   |
 | Etotal =880.437    grad(E)=97.419     E(BOND)=277.992    E(ANGL)=404.523    |
 | E(IMPR)=112.303    E(VDW )=21.429     E(CDIH)=41.397     E(NOE )=22.793     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1719.310        E(kin)=772.473       temperature=963.385    |
 | Etotal =946.838    grad(E)=99.254     E(BOND)=329.656    E(ANGL)=451.338    |
 | E(IMPR)=82.288     E(VDW )=21.055     E(CDIH)=45.678     E(NOE )=16.822     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1734.288        E(kin)=829.483       temperature=1034.486   |
 | Etotal =904.805    grad(E)=98.341     E(BOND)=247.381    E(ANGL)=440.421    |
 | E(IMPR)=118.099    E(VDW )=22.790     E(CDIH)=42.724     E(NOE )=33.389     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1735.931        E(kin)=785.559       temperature=979.706    |
 | Etotal =950.372    grad(E)=101.971    E(BOND)=365.075    E(ANGL)=375.781    |
 | E(IMPR)=113.666    E(VDW )=21.681     E(CDIH)=49.195     E(NOE )=24.975     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1728.150        E(kin)=783.448       temperature=977.074    |
 | Etotal =944.701    grad(E)=101.774    E(BOND)=340.277    E(ANGL)=383.174    |
 | E(IMPR)=132.833    E(VDW )=21.727     E(CDIH)=41.155     E(NOE )=25.536     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1710.773        E(kin)=797.061       temperature=994.051    |
 | Etotal =913.712    grad(E)=97.348     E(BOND)=330.802    E(ANGL)=389.973    |
 | E(IMPR)=118.154    E(VDW )=18.928     E(CDIH)=35.082     E(NOE )=20.773     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1691.960        E(kin)=808.254       temperature=1008.009   |
 | Etotal =883.707    grad(E)=97.631     E(BOND)=295.083    E(ANGL)=392.700    |
 | E(IMPR)=119.897    E(VDW )=19.011     E(CDIH)=40.470     E(NOE )=16.546     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1692.899        E(kin)=788.077       temperature=982.847    |
 | Etotal =904.822    grad(E)=99.234     E(BOND)=292.589    E(ANGL)=433.439    |
 | E(IMPR)=99.827     E(VDW )=17.594     E(CDIH)=43.515     E(NOE )=17.858     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1722.543        E(kin)=746.766       temperature=931.325    |
 | Etotal =975.778    grad(E)=103.992    E(BOND)=357.677    E(ANGL)=422.083    |
 | E(IMPR)=113.447    E(VDW )=17.329     E(CDIH)=40.130     E(NOE )=25.111     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1693.799        E(kin)=794.878       temperature=991.328    |
 | Etotal =898.920    grad(E)=94.735     E(BOND)=353.477    E(ANGL)=365.668    |
 | E(IMPR)=106.501    E(VDW )=16.624     E(CDIH)=31.939     E(NOE )=24.711     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1697.977        E(kin)=805.591       temperature=1004.689   |
 | Etotal =892.386    grad(E)=97.247     E(BOND)=271.945    E(ANGL)=447.148    |
 | E(IMPR)=104.460    E(VDW )=16.094     E(CDIH)=29.077     E(NOE )=23.662     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1694.062        E(kin)=786.067       temperature=980.339    |
 | Etotal =907.996    grad(E)=99.246     E(BOND)=289.211    E(ANGL)=453.184    |
 | E(IMPR)=99.259     E(VDW )=15.034     E(CDIH)=30.372     E(NOE )=20.936     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1703.167        E(kin)=828.241       temperature=1032.937   |
 | Etotal =874.926    grad(E)=92.294     E(BOND)=282.075    E(ANGL)=399.519    |
 | E(IMPR)=125.539    E(VDW )=15.006     E(CDIH)=31.400     E(NOE )=21.386     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1705.924        E(kin)=848.688       temperature=1058.437   |
 | Etotal =857.236    grad(E)=95.066     E(BOND)=282.650    E(ANGL)=392.203    |
 | E(IMPR)=107.201    E(VDW )=15.639     E(CDIH)=33.483     E(NOE )=26.060     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1695.305        E(kin)=794.070       temperature=990.320    |
 | Etotal =901.235    grad(E)=99.042     E(BOND)=285.855    E(ANGL)=439.640    |
 | E(IMPR)=107.879    E(VDW )=15.735     E(CDIH)=29.769     E(NOE )=22.358     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1689.516        E(kin)=744.367       temperature=928.334    |
 | Etotal =945.148    grad(E)=100.511    E(BOND)=310.397    E(ANGL)=442.445    |
 | E(IMPR)=133.234    E(VDW )=15.984     E(CDIH)=20.175     E(NOE )=22.913     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1679.022        E(kin)=792.930       temperature=988.898    |
 | Etotal =886.092    grad(E)=95.350     E(BOND)=270.573    E(ANGL)=442.930    |
 | E(IMPR)=113.186    E(VDW )=16.897     E(CDIH)=23.582     E(NOE )=18.923     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1687.621        E(kin)=802.466       temperature=1000.791   |
 | Etotal =885.155    grad(E)=94.539     E(BOND)=305.477    E(ANGL)=391.273    |
 | E(IMPR)=113.442    E(VDW )=18.850     E(CDIH)=29.716     E(NOE )=26.397     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1706.178        E(kin)=793.128       temperature=989.145    |
 | Etotal =913.050    grad(E)=97.072     E(BOND)=331.066    E(ANGL)=405.219    |
 | E(IMPR)=100.689    E(VDW )=21.782     E(CDIH)=36.584     E(NOE )=17.710     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1699.027        E(kin)=801.257       temperature=999.284    |
 | Etotal =897.770    grad(E)=96.562     E(BOND)=298.263    E(ANGL)=393.424    |
 | E(IMPR)=125.131    E(VDW )=23.699     E(CDIH)=35.043     E(NOE )=22.210     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1730.061        E(kin)=821.792       temperature=1024.894   |
 | Etotal =908.268    grad(E)=101.329    E(BOND)=322.942    E(ANGL)=390.130    |
 | E(IMPR)=117.716    E(VDW )=23.506     E(CDIH)=35.131     E(NOE )=18.844     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1705.032        E(kin)=802.048       temperature=1000.270   |
 | Etotal =902.984    grad(E)=96.335     E(BOND)=305.947    E(ANGL)=398.170    |
 | E(IMPR)=119.362    E(VDW )=23.481     E(CDIH)=37.614     E(NOE )=18.410     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1703.758        E(kin)=831.260       temperature=1036.702   |
 | Etotal =872.497    grad(E)=93.144     E(BOND)=262.688    E(ANGL)=418.397    |
 | E(IMPR)=122.857    E(VDW )=24.520     E(CDIH)=31.056     E(NOE )=12.980     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1721.313        E(kin)=781.769       temperature=974.978    |
 | Etotal =939.544    grad(E)=102.827    E(BOND)=298.244    E(ANGL)=437.219    |
 | E(IMPR)=121.457    E(VDW )=23.275     E(CDIH)=29.054     E(NOE )=30.294     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1716.413        E(kin)=768.650       temperature=958.618    |
 | Etotal =947.763    grad(E)=103.809    E(BOND)=356.702    E(ANGL)=412.198    |
 | E(IMPR)=117.269    E(VDW )=22.507     E(CDIH)=24.014     E(NOE )=15.073     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1687.302        E(kin)=817.048       temperature=1018.977   |
 | Etotal =870.254    grad(E)=96.306     E(BOND)=310.410    E(ANGL)=398.616    |
 | E(IMPR)=90.774     E(VDW )=21.805     E(CDIH)=32.591     E(NOE )=16.059     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1705.102        E(kin)=809.691       temperature=1009.802   |
 | Etotal =895.412    grad(E)=98.751     E(BOND)=305.999    E(ANGL)=422.917    |
 | E(IMPR)=100.071    E(VDW )=21.053     E(CDIH)=27.012     E(NOE )=18.360     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2866.235        E(kin)=817.817       temperature=1019.936   |
 | Etotal =2048.418   grad(E)=121.464    E(BOND)=276.680    E(ANGL)=441.757    |
 | E(IMPR)=87.085     E(VDW )=13.763     E(CDIH)=1207.023   E(NOE )=22.111     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1528.963        E(kin)=747.647       temperature=932.424    |
 | Etotal =781.316    grad(E)=77.037     E(BOND)=189.120    E(ANGL)=349.122    |
 | E(IMPR)=90.292     E(VDW )=23.013     E(CDIH)=88.500     E(NOE )=41.269     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.981499     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1537.406        E(kin)=747.647       temperature=932.424    |
 | Etotal =789.759    grad(E)=77.038     E(BOND)=189.120    E(ANGL)=349.122    |
 | E(IMPR)=90.292     E(VDW )=31.456     E(CDIH)=88.500     E(NOE )=41.269     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1506.775        E(kin)=702.898       temperature=876.615    |
 | Etotal =803.877    grad(E)=77.372     E(BOND)=211.370    E(ANGL)=352.041    |
 | E(IMPR)=86.769     E(VDW )=13.874     E(CDIH)=31.072     E(NOE )=108.751    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.974017     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1511.302        E(kin)=702.898       temperature=876.615    |
 | Etotal =808.404    grad(E)=77.376     E(BOND)=211.370    E(ANGL)=352.041    |
 | E(IMPR)=86.769     E(VDW )=18.401     E(CDIH)=31.072     E(NOE )=108.751    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1467.319        E(kin)=701.781       temperature=875.223    |
 | Etotal =765.537    grad(E)=73.831     E(BOND)=217.452    E(ANGL)=338.622    |
 | E(IMPR)=67.270     E(VDW )=51.794     E(CDIH)=38.230     E(NOE )=52.168     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02967     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1486.483        E(kin)=701.781       temperature=875.223    |
 | Etotal =784.702    grad(E)=73.839     E(BOND)=217.452    E(ANGL)=338.622    |
 | E(IMPR)=67.270     E(VDW )=70.959     E(CDIH)=38.230     E(NOE )=52.168     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1345.845        E(kin)=659.077       temperature=821.964    |
 | Etotal =686.768    grad(E)=71.373     E(BOND)=168.133    E(ANGL)=302.140    |
 | E(IMPR)=75.605     E(VDW )=16.735     E(CDIH)=26.990     E(NOE )=97.165     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02746     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1351.014        E(kin)=659.077       temperature=821.964    |
 | Etotal =691.937    grad(E)=71.376     E(BOND)=168.133    E(ANGL)=302.140    |
 | E(IMPR)=75.605     E(VDW )=21.904     E(CDIH)=26.990     E(NOE )=97.165     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1262.219        E(kin)=620.713       temperature=774.119    |
 | Etotal =641.506    grad(E)=73.914     E(BOND)=167.124    E(ANGL)=290.509    |
 | E(IMPR)=74.646     E(VDW )=17.624     E(CDIH)=50.931     E(NOE )=40.671     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03216     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1267.527        E(kin)=620.713       temperature=774.119    |
 | Etotal =646.814    grad(E)=73.925     E(BOND)=167.124    E(ANGL)=290.509    |
 | E(IMPR)=74.646     E(VDW )=22.932     E(CDIH)=50.931     E(NOE )=40.671     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1220.438        E(kin)=569.684       temperature=710.479    |
 | Etotal =650.754    grad(E)=74.569     E(BOND)=202.241    E(ANGL)=266.766    |
 | E(IMPR)=65.331     E(VDW )=19.021     E(CDIH)=23.305     E(NOE )=74.090     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01497     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1225.779        E(kin)=569.684       temperature=710.479    |
 | Etotal =656.095    grad(E)=74.565     E(BOND)=202.241    E(ANGL)=266.766    |
 | E(IMPR)=65.331     E(VDW )=24.363     E(CDIH)=23.305     E(NOE )=74.090     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1151.284        E(kin)=540.894       temperature=674.573    |
 | Etotal =610.390    grad(E)=71.939     E(BOND)=165.889    E(ANGL)=261.000    |
 | E(IMPR)=80.838     E(VDW )=28.564     E(CDIH)=17.761     E(NOE )=56.338     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03780     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1159.452        E(kin)=540.894       temperature=674.573    |
 | Etotal =618.558    grad(E)=71.942     E(BOND)=165.889    E(ANGL)=261.000    |
 | E(IMPR)=80.838     E(VDW )=36.732     E(CDIH)=17.761     E(NOE )=56.338     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1039.182        E(kin)=479.254       temperature=597.699    |
 | Etotal =559.929    grad(E)=73.423     E(BOND)=166.728    E(ANGL)=238.433    |
 | E(IMPR)=58.243     E(VDW )=32.318     E(CDIH)=23.442     E(NOE )=40.765     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996164     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1048.227        E(kin)=479.254       temperature=597.699    |
 | Etotal =568.974    grad(E)=73.435     E(BOND)=166.728    E(ANGL)=238.433    |
 | E(IMPR)=58.243     E(VDW )=41.363     E(CDIH)=23.442     E(NOE )=40.765     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=986.628         E(kin)=430.272       temperature=536.612    |
 | Etotal =556.355    grad(E)=68.507     E(BOND)=139.035    E(ANGL)=244.615    |
 | E(IMPR)=53.999     E(VDW )=29.560     E(CDIH)=15.206     E(NOE )=73.941     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975658     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=994.121         E(kin)=430.272       temperature=536.612    |
 | Etotal =563.849    grad(E)=68.531     E(BOND)=139.035    E(ANGL)=244.615    |
 | E(IMPR)=53.999     E(VDW )=37.054     E(CDIH)=15.206     E(NOE )=73.941     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=912.457         E(kin)=402.635       temperature=502.144    |
 | Etotal =509.822    grad(E)=63.730     E(BOND)=142.618    E(ANGL)=203.530    |
 | E(IMPR)=48.293     E(VDW )=33.647     E(CDIH)=28.531     E(NOE )=53.202     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00429     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=920.103         E(kin)=402.635       temperature=502.144    |
 | Etotal =517.468    grad(E)=63.727     E(BOND)=142.618    E(ANGL)=203.530    |
 | E(IMPR)=48.293     E(VDW )=41.294     E(CDIH)=28.531     E(NOE )=53.202     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=826.957         E(kin)=350.902       temperature=437.625    |
 | Etotal =476.056    grad(E)=60.771     E(BOND)=119.670    E(ANGL)=199.281    |
 | E(IMPR)=49.682     E(VDW )=25.526     E(CDIH)=29.488     E(NOE )=52.408     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972500     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=831.741         E(kin)=350.902       temperature=437.625    |
 | Etotal =480.839    grad(E)=60.782     E(BOND)=119.670    E(ANGL)=199.281    |
 | E(IMPR)=49.682     E(VDW )=30.310     E(CDIH)=29.488     E(NOE )=52.408     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=746.461         E(kin)=327.686       temperature=408.672    |
 | Etotal =418.775    grad(E)=54.284     E(BOND)=98.889     E(ANGL)=183.464    |
 | E(IMPR)=40.752     E(VDW )=24.684     E(CDIH)=28.871     E(NOE )=42.116     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02168     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=750.575         E(kin)=327.686       temperature=408.672    |
 | Etotal =422.890    grad(E)=54.284     E(BOND)=98.889     E(ANGL)=183.464    |
 | E(IMPR)=40.752     E(VDW )=28.798     E(CDIH)=28.871     E(NOE )=42.116     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=680.223         E(kin)=288.346       temperature=359.609    |
 | Etotal =391.877    grad(E)=55.037     E(BOND)=101.255    E(ANGL)=145.295    |
 | E(IMPR)=37.131     E(VDW )=26.308     E(CDIH)=24.466     E(NOE )=57.422     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02745     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=683.507         E(kin)=288.346       temperature=359.609    |
 | Etotal =395.161    grad(E)=55.037     E(BOND)=101.255    E(ANGL)=145.295    |
 | E(IMPR)=37.131     E(VDW )=29.592     E(CDIH)=24.466     E(NOE )=57.422     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=590.999         E(kin)=240.385       temperature=299.795    |
 | Etotal =350.614    grad(E)=51.213     E(BOND)=94.839     E(ANGL)=134.632    |
 | E(IMPR)=27.487     E(VDW )=22.334     E(CDIH)=11.240     E(NOE )=60.083     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999316     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=592.169         E(kin)=240.385       temperature=299.795    |
 | Etotal =351.784    grad(E)=51.241     E(BOND)=94.839     E(ANGL)=134.632    |
 | E(IMPR)=27.487     E(VDW )=23.503     E(CDIH)=11.240     E(NOE )=60.083     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=510.406         E(kin)=205.975       temperature=256.880    |
 | Etotal =304.431    grad(E)=46.985     E(BOND)=65.413     E(ANGL)=114.296    |
 | E(IMPR)=30.506     E(VDW )=14.630     E(CDIH)=16.437     E(NOE )=63.150     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02752     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=510.172         E(kin)=205.975       temperature=256.880    |
 | Etotal =304.197    grad(E)=47.005     E(BOND)=65.413     E(ANGL)=114.296    |
 | E(IMPR)=30.506     E(VDW )=14.396     E(CDIH)=16.437     E(NOE )=63.150     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=424.989         E(kin)=152.157       temperature=189.762    |
 | Etotal =272.832    grad(E)=43.005     E(BOND)=69.339     E(ANGL)=96.101     |
 | E(IMPR)=22.592     E(VDW )=12.925     E(CDIH)=11.473     E(NOE )=60.402     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.948811     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=424.146         E(kin)=152.157       temperature=189.762    |
 | Etotal =271.989    grad(E)=43.046     E(BOND)=69.339     E(ANGL)=96.101     |
 | E(IMPR)=22.592     E(VDW )=12.082     E(CDIH)=11.473     E(NOE )=60.402     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=344.475         E(kin)=121.704       temperature=151.783    |
 | Etotal =222.770    grad(E)=37.749     E(BOND)=44.549     E(ANGL)=81.442     |
 | E(IMPR)=20.175     E(VDW )=7.278      E(CDIH)=8.171      E(NOE )=61.155     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01189     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=343.300         E(kin)=121.704       temperature=151.783    |
 | Etotal =221.596    grad(E)=37.785     E(BOND)=44.549     E(ANGL)=81.442     |
 | E(IMPR)=20.175     E(VDW )=6.104      E(CDIH)=8.171      E(NOE )=61.155     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=260.994         E(kin)=81.171        temperature=101.232    |
 | Etotal =179.823    grad(E)=29.716     E(BOND)=28.382     E(ANGL)=53.212     |
 | E(IMPR)=16.630     E(VDW )=4.951      E(CDIH)=12.039     E(NOE )=64.609     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01232     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =134.969    grad(E)=2.944      E(BOND)=4.333      E(ANGL)=22.990     |
 | E(IMPR)=3.251      E(VDW )=28.230     E(CDIH)=9.661      E(NOE )=66.503     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =129.236    grad(E)=2.106      E(BOND)=4.759      E(ANGL)=22.516     |
 | E(IMPR)=2.755      E(VDW )=23.086     E(CDIH)=8.430      E(NOE )=67.690     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =126.368    grad(E)=1.685      E(BOND)=4.747      E(ANGL)=21.582     |
 | E(IMPR)=2.485      E(VDW )=21.576     E(CDIH)=8.571      E(NOE )=67.406     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =124.256    grad(E)=1.399      E(BOND)=4.607      E(ANGL)=21.370     |
 | E(IMPR)=2.444      E(VDW )=19.887     E(CDIH)=9.810      E(NOE )=66.137     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.851    grad(E)=1.371      E(BOND)=4.200      E(ANGL)=20.959     |
 | E(IMPR)=2.365      E(VDW )=20.097     E(CDIH)=10.623     E(NOE )=64.606     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.461    grad(E)=1.256      E(BOND)=3.910      E(ANGL)=20.538     |
 | E(IMPR)=2.491      E(VDW )=19.017     E(CDIH)=11.077     E(NOE )=64.427     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.441    grad(E)=1.043      E(BOND)=3.722      E(ANGL)=21.064     |
 | E(IMPR)=2.635      E(VDW )=17.997     E(CDIH)=11.137     E(NOE )=63.885     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.652    grad(E)=0.898      E(BOND)=3.801      E(ANGL)=21.150     |
 | E(IMPR)=2.782      E(VDW )=17.598     E(CDIH)=11.733     E(NOE )=62.588     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.769    grad(E)=1.112      E(BOND)=4.013      E(ANGL)=21.080     |
 | E(IMPR)=2.710      E(VDW )=17.548     E(CDIH)=12.794     E(NOE )=60.624     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.927    grad(E)=1.127      E(BOND)=3.783      E(ANGL)=21.092     |
 | E(IMPR)=2.927      E(VDW )=17.323     E(CDIH)=13.402     E(NOE )=59.400     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.135    grad(E)=1.029      E(BOND)=3.652      E(ANGL)=21.055     |
 | E(IMPR)=2.926      E(VDW )=16.935     E(CDIH)=13.056     E(NOE )=59.511     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.542    grad(E)=0.639      E(BOND)=3.762      E(ANGL)=21.226     |
 | E(IMPR)=2.840      E(VDW )=16.565     E(CDIH)=13.095     E(NOE )=59.054     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.087    grad(E)=0.714      E(BOND)=3.765      E(ANGL)=20.857     |
 | E(IMPR)=2.724      E(VDW )=16.675     E(CDIH)=13.345     E(NOE )=58.721     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.649    grad(E)=0.534      E(BOND)=3.682      E(ANGL)=20.301     |
 | E(IMPR)=2.523      E(VDW )=17.040     E(CDIH)=13.005     E(NOE )=59.096     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.271    grad(E)=0.647      E(BOND)=3.826      E(ANGL)=19.952     |
 | E(IMPR)=2.613      E(VDW )=17.271     E(CDIH)=12.845     E(NOE )=58.764     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.954    grad(E)=0.475      E(BOND)=3.795      E(ANGL)=19.861     |
 | E(IMPR)=2.641      E(VDW )=17.284     E(CDIH)=12.751     E(NOE )=58.622     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.705    grad(E)=0.550      E(BOND)=3.663      E(ANGL)=19.891     |
 | E(IMPR)=2.552      E(VDW )=17.387     E(CDIH)=12.487     E(NOE )=58.725     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.400    grad(E)=0.646      E(BOND)=3.510      E(ANGL)=20.233     |
 | E(IMPR)=2.626      E(VDW )=17.423     E(CDIH)=12.162     E(NOE )=58.445     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.146    grad(E)=0.448      E(BOND)=3.719      E(ANGL)=20.542     |
 | E(IMPR)=2.720      E(VDW )=17.375     E(CDIH)=12.053     E(NOE )=57.736     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.968    grad(E)=0.566      E(BOND)=3.653      E(ANGL)=20.747     |
 | E(IMPR)=2.761      E(VDW )=17.390     E(CDIH)=11.885     E(NOE )=57.532     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.845    grad(E)=0.372      E(BOND)=3.712      E(ANGL)=20.513     |
 | E(IMPR)=2.761      E(VDW )=17.308     E(CDIH)=12.000     E(NOE )=57.550     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.716    grad(E)=0.467      E(BOND)=3.697      E(ANGL)=20.397     |
 | E(IMPR)=2.745      E(VDW )=17.058     E(CDIH)=12.214     E(NOE )=57.605     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.551    grad(E)=0.433      E(BOND)=3.643      E(ANGL)=20.263     |
 | E(IMPR)=2.741      E(VDW )=16.708     E(CDIH)=12.182     E(NOE )=58.014     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.414    grad(E)=0.286      E(BOND)=3.624      E(ANGL)=20.207     |
 | E(IMPR)=2.699      E(VDW )=16.627     E(CDIH)=12.139     E(NOE )=58.118     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.317    grad(E)=0.292      E(BOND)=3.651      E(ANGL)=20.145     |
 | E(IMPR)=2.671      E(VDW )=16.725     E(CDIH)=12.305     E(NOE )=57.820     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.220    grad(E)=0.373      E(BOND)=3.745      E(ANGL)=20.032     |
 | E(IMPR)=2.689      E(VDW )=16.831     E(CDIH)=12.354     E(NOE )=57.569     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.064    grad(E)=0.471      E(BOND)=3.864      E(ANGL)=19.895     |
 | E(IMPR)=2.709      E(VDW )=16.679     E(CDIH)=12.486     E(NOE )=57.431     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.884    grad(E)=0.329      E(BOND)=3.758      E(ANGL)=19.997     |
 | E(IMPR)=2.723      E(VDW )=16.688     E(CDIH)=12.634     E(NOE )=57.084     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.721    grad(E)=0.486      E(BOND)=3.690      E(ANGL)=20.270     |
 | E(IMPR)=2.666      E(VDW )=16.461     E(CDIH)=12.605     E(NOE )=57.030     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.530    grad(E)=0.399      E(BOND)=3.565      E(ANGL)=20.460     |
 | E(IMPR)=2.700      E(VDW )=16.417     E(CDIH)=12.546     E(NOE )=56.841     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.368    grad(E)=0.404      E(BOND)=3.544      E(ANGL)=20.481     |
 | E(IMPR)=2.662      E(VDW )=16.574     E(CDIH)=12.603     E(NOE )=56.505     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.246    grad(E)=0.348      E(BOND)=3.630      E(ANGL)=20.243     |
 | E(IMPR)=2.668      E(VDW )=16.642     E(CDIH)=12.550     E(NOE )=56.511     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.125    grad(E)=0.394      E(BOND)=3.671      E(ANGL)=20.104     |
 | E(IMPR)=2.662      E(VDW )=16.632     E(CDIH)=12.689     E(NOE )=56.367     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.992    grad(E)=0.370      E(BOND)=3.636      E(ANGL)=19.868     |
 | E(IMPR)=2.675      E(VDW )=16.640     E(CDIH)=12.782     E(NOE )=56.390     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0001 -----------------------
 | Etotal =111.919    grad(E)=0.258      E(BOND)=3.598      E(ANGL)=19.828     |
 | E(IMPR)=2.708      E(VDW )=16.617     E(CDIH)=12.696     E(NOE )=56.472     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.849    grad(E)=0.208      E(BOND)=3.596      E(ANGL)=20.091     |
 | E(IMPR)=2.759      E(VDW )=16.629     E(CDIH)=12.439     E(NOE )=56.334     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.790    grad(E)=0.284      E(BOND)=3.564      E(ANGL)=20.255     |
 | E(IMPR)=2.768      E(VDW )=16.685     E(CDIH)=12.335     E(NOE )=56.184     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.730    grad(E)=0.265      E(BOND)=3.518      E(ANGL)=20.270     |
 | E(IMPR)=2.781      E(VDW )=16.776     E(CDIH)=12.446     E(NOE )=55.940     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.670    grad(E)=0.314      E(BOND)=3.587      E(ANGL)=20.258     |
 | E(IMPR)=2.819      E(VDW )=16.834     E(CDIH)=12.566     E(NOE )=55.606     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.589    grad(E)=0.273      E(BOND)=3.674      E(ANGL)=20.169     |
 | E(IMPR)=2.858      E(VDW )=16.803     E(CDIH)=12.735     E(NOE )=55.349     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.066 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.066  E(NOE)=  40.809

 NOEPRI: RMS diff. =   0.082,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.082,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.820588E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -52.721  Energy=    0.016 C=    1.000 Equil=  -70.065 Delta=   -7.344
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
      7    SER  N   
 Dihedral=  162.411  Energy=    0.008 C=    1.000 Equil=  147.356 Delta=   -5.055
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.056  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.706
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   2.951
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.95126     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.367529E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.517
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.516706     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.362
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.362238     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_58.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_58.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    59.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.116963752E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.13425     -0.19458      0.28145
         ang. mom. [amu A/ps]  :   -595.14265  19290.04083   -571.88754
         kin. ener. [Kcal/mol] :      4.34292
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1611.719        E(kin)=832.190       temperature=1037.862   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1997.477        E(kin)=809.680       temperature=1009.788   |
 | Etotal =1187.797   grad(E)=61.285     E(BOND)=232.608    E(ANGL)=389.412    |
 | E(IMPR)=104.501    E(VDW )=12.735     E(CDIH)=147.594    E(NOE )=300.947    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1912.437        E(kin)=873.403       temperature=1089.260   |
 | Etotal =1039.034   grad(E)=55.882     E(BOND)=203.901    E(ANGL)=314.236    |
 | E(IMPR)=91.650     E(VDW )=15.007     E(CDIH)=113.117    E(NOE )=301.123    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1788.356        E(kin)=831.180       temperature=1036.602   |
 | Etotal =957.176    grad(E)=57.190     E(BOND)=186.595    E(ANGL)=355.048    |
 | E(IMPR)=90.196     E(VDW )=20.495     E(CDIH)=85.030     E(NOE )=219.812    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1754.012        E(kin)=778.810       temperature=971.288    |
 | Etotal =975.202    grad(E)=57.956     E(BOND)=210.177    E(ANGL)=351.490    |
 | E(IMPR)=99.935     E(VDW )=23.086     E(CDIH)=82.658     E(NOE )=207.856    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1762.660        E(kin)=855.149       temperature=1066.494   |
 | Etotal =907.511    grad(E)=54.627     E(BOND)=195.647    E(ANGL)=335.987    |
 | E(IMPR)=82.696     E(VDW )=21.184     E(CDIH)=97.601     E(NOE )=174.397    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1682.521        E(kin)=815.623       temperature=1017.200   |
 | Etotal =866.897    grad(E)=55.263     E(BOND)=195.411    E(ANGL)=319.325    |
 | E(IMPR)=80.510     E(VDW )=22.765     E(CDIH)=73.377     E(NOE )=175.510    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1715.165        E(kin)=806.273       temperature=1005.539   |
 | Etotal =908.892    grad(E)=55.255     E(BOND)=164.648    E(ANGL)=401.927    |
 | E(IMPR)=118.607    E(VDW )=25.095     E(CDIH)=52.678     E(NOE )=145.937    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1641.211        E(kin)=781.590       temperature=974.756    |
 | Etotal =859.621    grad(E)=54.007     E(BOND)=197.515    E(ANGL)=353.155    |
 | E(IMPR)=70.737     E(VDW )=23.790     E(CDIH)=68.887     E(NOE )=145.536    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1673.218        E(kin)=795.704       temperature=992.358    |
 | Etotal =877.514    grad(E)=56.342     E(BOND)=197.681    E(ANGL)=367.423    |
 | E(IMPR)=105.757    E(VDW )=26.442     E(CDIH)=66.991     E(NOE )=113.220    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1627.228        E(kin)=833.578       temperature=1039.593   |
 | Etotal =793.650    grad(E)=52.763     E(BOND)=175.587    E(ANGL)=375.356    |
 | E(IMPR)=86.005     E(VDW )=25.667     E(CDIH)=79.711     E(NOE )=51.323     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1564.589        E(kin)=807.953       temperature=1007.634   |
 | Etotal =756.636    grad(E)=52.160     E(BOND)=193.453    E(ANGL)=311.176    |
 | E(IMPR)=89.820     E(VDW )=21.225     E(CDIH)=71.044     E(NOE )=69.917     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1595.817        E(kin)=778.254       temperature=970.596    |
 | Etotal =817.563    grad(E)=56.590     E(BOND)=188.326    E(ANGL)=355.462    |
 | E(IMPR)=84.526     E(VDW )=19.209     E(CDIH)=84.815     E(NOE )=85.225     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1651.208        E(kin)=810.313       temperature=1010.577   |
 | Etotal =840.895    grad(E)=53.800     E(BOND)=186.145    E(ANGL)=355.784    |
 | E(IMPR)=104.180    E(VDW )=20.282     E(CDIH)=87.966     E(NOE )=86.539     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1685.996        E(kin)=790.082       temperature=985.347    |
 | Etotal =895.914    grad(E)=56.359     E(BOND)=211.665    E(ANGL)=391.980    |
 | E(IMPR)=97.372     E(VDW )=16.983     E(CDIH)=98.355     E(NOE )=79.558     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1669.125        E(kin)=811.010       temperature=1011.447   |
 | Etotal =858.115    grad(E)=54.508     E(BOND)=174.748    E(ANGL)=391.331    |
 | E(IMPR)=86.978     E(VDW )=17.562     E(CDIH)=91.567     E(NOE )=95.929     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1609.180        E(kin)=771.308       temperature=961.933    |
 | Etotal =837.872    grad(E)=57.191     E(BOND)=192.270    E(ANGL)=349.603    |
 | E(IMPR)=110.457    E(VDW )=18.804     E(CDIH)=70.457     E(NOE )=96.282     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1614.191        E(kin)=801.263       temperature=999.291    |
 | Etotal =812.928    grad(E)=57.173     E(BOND)=204.353    E(ANGL)=317.134    |
 | E(IMPR)=95.343     E(VDW )=17.322     E(CDIH)=75.781     E(NOE )=102.995    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1619.921        E(kin)=794.771       temperature=991.195    |
 | Etotal =825.150    grad(E)=55.004     E(BOND)=162.586    E(ANGL)=348.412    |
 | E(IMPR)=103.865    E(VDW )=18.761     E(CDIH)=96.179     E(NOE )=95.348     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1656.498        E(kin)=790.814       temperature=986.259    |
 | Etotal =865.684    grad(E)=57.376     E(BOND)=192.645    E(ANGL)=425.962    |
 | E(IMPR)=56.051     E(VDW )=19.090     E(CDIH)=114.459    E(NOE )=57.476     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1627.452        E(kin)=816.330       temperature=1018.082   |
 | Etotal =811.122    grad(E)=55.863     E(BOND)=184.222    E(ANGL)=364.777    |
 | E(IMPR)=106.479    E(VDW )=18.488     E(CDIH)=111.119    E(NOE )=26.036     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1585.215        E(kin)=829.536       temperature=1034.551   |
 | Etotal =755.679    grad(E)=53.566     E(BOND)=179.184    E(ANGL)=308.735    |
 | E(IMPR)=132.456    E(VDW )=17.117     E(CDIH)=93.631     E(NOE )=24.556     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1605.982        E(kin)=798.034       temperature=995.264    |
 | Etotal =807.948    grad(E)=55.580     E(BOND)=171.267    E(ANGL)=371.797    |
 | E(IMPR)=119.344    E(VDW )=16.752     E(CDIH)=71.555     E(NOE )=57.233     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1636.949        E(kin)=797.874       temperature=995.064    |
 | Etotal =839.075    grad(E)=56.207     E(BOND)=215.583    E(ANGL)=379.834    |
 | E(IMPR)=129.571    E(VDW )=20.880     E(CDIH)=68.524     E(NOE )=24.682     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1570.858        E(kin)=798.672       temperature=996.060    |
 | Etotal =772.186    grad(E)=55.824     E(BOND)=224.278    E(ANGL)=344.475    |
 | E(IMPR)=91.624     E(VDW )=23.699     E(CDIH)=64.298     E(NOE )=23.812     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1582.325        E(kin)=799.516       temperature=997.113    |
 | Etotal =782.809    grad(E)=56.684     E(BOND)=212.064    E(ANGL)=364.256    |
 | E(IMPR)=115.294    E(VDW )=22.333     E(CDIH)=57.027     E(NOE )=11.836     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1576.225        E(kin)=795.179       temperature=991.703    |
 | Etotal =781.047    grad(E)=55.901     E(BOND)=204.740    E(ANGL)=369.881    |
 | E(IMPR)=104.663    E(VDW )=20.272     E(CDIH)=49.265     E(NOE )=32.226     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1594.249        E(kin)=793.814       temperature=990.001    |
 | Etotal =800.435    grad(E)=56.352     E(BOND)=199.966    E(ANGL)=372.382    |
 | E(IMPR)=91.645     E(VDW )=21.774     E(CDIH)=74.761     E(NOE )=39.908     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1632.525        E(kin)=808.238       temperature=1007.990   |
 | Etotal =824.287    grad(E)=56.050     E(BOND)=184.899    E(ANGL)=384.681    |
 | E(IMPR)=99.840     E(VDW )=25.253     E(CDIH)=93.472     E(NOE )=36.142     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1645.160        E(kin)=794.642       temperature=991.034    |
 | Etotal =850.518    grad(E)=56.487     E(BOND)=218.033    E(ANGL)=421.347    |
 | E(IMPR)=66.887     E(VDW )=25.542     E(CDIH)=63.886     E(NOE )=54.824     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1637.853        E(kin)=807.906       temperature=1007.576   |
 | Etotal =829.947    grad(E)=56.416     E(BOND)=195.629    E(ANGL)=369.486    |
 | E(IMPR)=88.419     E(VDW )=27.137     E(CDIH)=69.514     E(NOE )=79.762     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1651.900        E(kin)=788.999       temperature=983.997    |
 | Etotal =862.900    grad(E)=56.879     E(BOND)=213.355    E(ANGL)=409.354    |
 | E(IMPR)=90.819     E(VDW )=25.164     E(CDIH)=61.056     E(NOE )=63.151     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1647.928        E(kin)=793.475       temperature=989.578    |
 | Etotal =854.453    grad(E)=55.855     E(BOND)=206.659    E(ANGL)=385.325    |
 | E(IMPR)=121.634    E(VDW )=25.434     E(CDIH)=44.104     E(NOE )=71.298     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1639.941        E(kin)=796.888       temperature=993.834    |
 | Etotal =843.053    grad(E)=55.552     E(BOND)=188.923    E(ANGL)=408.173    |
 | E(IMPR)=99.315     E(VDW )=25.439     E(CDIH)=48.892     E(NOE )=72.312     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1634.692        E(kin)=793.908       temperature=990.118    |
 | Etotal =840.784    grad(E)=57.617     E(BOND)=232.224    E(ANGL)=375.431    |
 | E(IMPR)=97.969     E(VDW )=23.898     E(CDIH)=46.967     E(NOE )=64.296     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1604.664        E(kin)=839.296       temperature=1046.724   |
 | Etotal =765.368    grad(E)=55.721     E(BOND)=212.526    E(ANGL)=361.272    |
 | E(IMPR)=83.996     E(VDW )=20.375     E(CDIH)=44.762     E(NOE )=42.437     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1561.588        E(kin)=751.697       temperature=937.475    |
 | Etotal =809.891    grad(E)=59.252     E(BOND)=207.860    E(ANGL)=395.464    |
 | E(IMPR)=90.732     E(VDW )=19.215     E(CDIH)=55.916     E(NOE )=40.704     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1587.929        E(kin)=816.131       temperature=1017.834   |
 | Etotal =771.798    grad(E)=54.799     E(BOND)=192.081    E(ANGL)=355.792    |
 | E(IMPR)=104.076    E(VDW )=19.124     E(CDIH)=43.863     E(NOE )=56.863     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1634.288        E(kin)=820.847       temperature=1023.715   |
 | Etotal =813.441    grad(E)=55.584     E(BOND)=238.877    E(ANGL)=376.457    |
 | E(IMPR)=80.364     E(VDW )=20.474     E(CDIH)=54.145     E(NOE )=43.124     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1640.690        E(kin)=785.862       temperature=980.084    |
 | Etotal =854.828    grad(E)=57.788     E(BOND)=210.284    E(ANGL)=448.405    |
 | E(IMPR)=80.073     E(VDW )=24.496     E(CDIH)=70.344     E(NOE )=21.226     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1578.338        E(kin)=820.845       temperature=1023.713   |
 | Etotal =757.493    grad(E)=56.436     E(BOND)=197.674    E(ANGL)=381.278    |
 | E(IMPR)=80.405     E(VDW )=26.408     E(CDIH)=55.730     E(NOE )=15.999     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1569.660        E(kin)=817.723       temperature=1019.819   |
 | Etotal =751.937    grad(E)=54.262     E(BOND)=213.122    E(ANGL)=357.933    |
 | E(IMPR)=80.837     E(VDW )=27.056     E(CDIH)=54.884     E(NOE )=18.105     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1549.058        E(kin)=796.015       temperature=992.746    |
 | Etotal =753.043    grad(E)=56.251     E(BOND)=191.168    E(ANGL)=388.975    |
 | E(IMPR)=85.056     E(VDW )=26.882     E(CDIH)=43.726     E(NOE )=17.235     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1535.425        E(kin)=795.069       temperature=991.566    |
 | Etotal =740.356    grad(E)=56.235     E(BOND)=193.770    E(ANGL)=365.875    |
 | E(IMPR)=94.572     E(VDW )=26.540     E(CDIH)=44.276     E(NOE )=15.324     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1555.467        E(kin)=802.503       temperature=1000.837   |
 | Etotal =752.964    grad(E)=52.991     E(BOND)=195.091    E(ANGL)=381.187    |
 | E(IMPR)=82.506     E(VDW )=27.186     E(CDIH)=49.224     E(NOE )=17.770     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1611.061        E(kin)=773.690       temperature=964.903    |
 | Etotal =837.371    grad(E)=55.477     E(BOND)=207.026    E(ANGL)=429.657    |
 | E(IMPR)=83.415     E(VDW )=27.581     E(CDIH)=64.290     E(NOE )=25.404     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1657.439        E(kin)=778.143       temperature=970.457    |
 | Etotal =879.296    grad(E)=57.191     E(BOND)=264.168    E(ANGL)=365.707    |
 | E(IMPR)=91.061     E(VDW )=30.160     E(CDIH)=76.891     E(NOE )=51.309     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1672.515        E(kin)=803.157       temperature=1001.653   |
 | Etotal =869.358    grad(E)=58.042     E(BOND)=238.781    E(ANGL)=389.545    |
 | E(IMPR)=82.232     E(VDW )=34.594     E(CDIH)=65.050     E(NOE )=59.155     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1609.256        E(kin)=783.640       temperature=977.313    |
 | Etotal =825.616    grad(E)=57.649     E(BOND)=238.841    E(ANGL)=395.818    |
 | E(IMPR)=82.846     E(VDW )=38.543     E(CDIH)=53.760     E(NOE )=15.808     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1651.256        E(kin)=802.323       temperature=1000.613   |
 | Etotal =848.932    grad(E)=58.529     E(BOND)=249.195    E(ANGL)=385.420    |
 | E(IMPR)=99.490     E(VDW )=38.604     E(CDIH)=58.009     E(NOE )=18.215     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1603.858        E(kin)=797.056       temperature=994.044    |
 | Etotal =806.802    grad(E)=57.405     E(BOND)=214.079    E(ANGL)=361.587    |
 | E(IMPR)=114.679    E(VDW )=33.502     E(CDIH)=58.611     E(NOE )=24.345     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1600.900        E(kin)=807.793       temperature=1007.434   |
 | Etotal =793.108    grad(E)=55.832     E(BOND)=208.674    E(ANGL)=382.585    |
 | E(IMPR)=79.269     E(VDW )=28.496     E(CDIH)=51.529     E(NOE )=42.555     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1599.201        E(kin)=775.355       temperature=966.980    |
 | Etotal =823.846    grad(E)=58.818     E(BOND)=245.468    E(ANGL)=380.720    |
 | E(IMPR)=63.229     E(VDW )=25.909     E(CDIH)=55.473     E(NOE )=53.048     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1638.080        E(kin)=817.911       temperature=1020.053   |
 | Etotal =820.169    grad(E)=56.721     E(BOND)=206.481    E(ANGL)=416.574    |
 | E(IMPR)=70.792     E(VDW )=25.230     E(CDIH)=53.967     E(NOE )=47.126     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1641.727        E(kin)=804.969       temperature=1003.913   |
 | Etotal =836.758    grad(E)=57.701     E(BOND)=215.595    E(ANGL)=400.317    |
 | E(IMPR)=90.896     E(VDW )=23.016     E(CDIH)=55.751     E(NOE )=51.183     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1641.349        E(kin)=794.403       temperature=990.735    |
 | Etotal =846.946    grad(E)=58.966     E(BOND)=230.961    E(ANGL)=441.038    |
 | E(IMPR)=77.112     E(VDW )=23.037     E(CDIH)=35.989     E(NOE )=38.810     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1600.169        E(kin)=782.082       temperature=975.370    |
 | Etotal =818.087    grad(E)=61.181     E(BOND)=232.921    E(ANGL)=398.602    |
 | E(IMPR)=109.459    E(VDW )=22.998     E(CDIH)=32.375     E(NOE )=21.731     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1584.300        E(kin)=802.045       temperature=1000.267   |
 | Etotal =782.254    grad(E)=57.916     E(BOND)=230.415    E(ANGL)=373.853    |
 | E(IMPR)=103.477    E(VDW )=21.822     E(CDIH)=32.047     E(NOE )=20.640     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1589.023        E(kin)=807.073       temperature=1006.537   |
 | Etotal =781.950    grad(E)=58.832     E(BOND)=225.349    E(ANGL)=378.861    |
 | E(IMPR)=95.836     E(VDW )=21.267     E(CDIH)=43.655     E(NOE )=16.982     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1567.206        E(kin)=802.920       temperature=1001.358   |
 | Etotal =764.286    grad(E)=58.637     E(BOND)=217.283    E(ANGL)=366.197    |
 | E(IMPR)=85.695     E(VDW )=22.312     E(CDIH)=48.294     E(NOE )=24.504     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1579.195        E(kin)=800.945       temperature=998.895    |
 | Etotal =778.249    grad(E)=59.257     E(BOND)=223.486    E(ANGL)=383.879    |
 | E(IMPR)=87.069     E(VDW )=22.409     E(CDIH)=30.638     E(NOE )=30.769     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1559.372        E(kin)=815.286       temperature=1016.779   |
 | Etotal =744.087    grad(E)=58.314     E(BOND)=217.399    E(ANGL)=361.393    |
 | E(IMPR)=88.893     E(VDW )=23.104     E(CDIH)=35.610     E(NOE )=17.686     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1610.329        E(kin)=811.345       temperature=1011.865   |
 | Etotal =798.984    grad(E)=61.329     E(BOND)=247.127    E(ANGL)=395.116    |
 | E(IMPR)=71.504     E(VDW )=22.785     E(CDIH)=38.447     E(NOE )=24.004     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1599.611        E(kin)=802.731       temperature=1001.122   |
 | Etotal =796.880    grad(E)=60.105     E(BOND)=242.758    E(ANGL)=369.574    |
 | E(IMPR)=70.184     E(VDW )=24.564     E(CDIH)=50.496     E(NOE )=39.305     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1594.458        E(kin)=793.018       temperature=989.008    |
 | Etotal =801.440    grad(E)=61.876     E(BOND)=257.695    E(ANGL)=393.857    |
 | E(IMPR)=80.598     E(VDW )=25.351     E(CDIH)=27.590     E(NOE )=16.349     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1565.837        E(kin)=805.123       temperature=1004.105   |
 | Etotal =760.714    grad(E)=59.668     E(BOND)=217.957    E(ANGL)=384.586    |
 | E(IMPR)=69.992     E(VDW )=27.975     E(CDIH)=24.314     E(NOE )=35.890     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1582.381        E(kin)=817.971       temperature=1020.128   |
 | Etotal =764.410    grad(E)=58.034     E(BOND)=223.496    E(ANGL)=392.418    |
 | E(IMPR)=68.240     E(VDW )=29.699     E(CDIH)=28.270     E(NOE )=22.286     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1626.442        E(kin)=811.544       temperature=1012.113   |
 | Etotal =814.898    grad(E)=58.774     E(BOND)=257.472    E(ANGL)=380.361    |
 | E(IMPR)=87.378     E(VDW )=30.916     E(CDIH)=32.668     E(NOE )=26.102     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1617.575        E(kin)=782.379       temperature=975.740    |
 | Etotal =835.196    grad(E)=61.125     E(BOND)=241.946    E(ANGL)=420.974    |
 | E(IMPR)=107.450    E(VDW )=28.473     E(CDIH)=25.459     E(NOE )=10.893     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1599.352        E(kin)=777.231       temperature=969.319    |
 | Etotal =822.121    grad(E)=60.987     E(BOND)=235.912    E(ANGL)=414.817    |
 | E(IMPR)=91.435     E(VDW )=24.678     E(CDIH)=31.067     E(NOE )=24.211     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1581.196        E(kin)=831.958       temperature=1037.572   |
 | Etotal =749.238    grad(E)=60.678     E(BOND)=258.149    E(ANGL)=359.395    |
 | E(IMPR)=59.814     E(VDW )=20.855     E(CDIH)=31.579     E(NOE )=19.446     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1587.544        E(kin)=804.264       temperature=1003.034   |
 | Etotal =783.280    grad(E)=59.897     E(BOND)=277.372    E(ANGL)=361.403    |
 | E(IMPR)=63.768     E(VDW )=19.077     E(CDIH)=45.799     E(NOE )=15.861     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1577.769        E(kin)=787.962       temperature=982.702    |
 | Etotal =789.807    grad(E)=61.794     E(BOND)=270.342    E(ANGL)=351.652    |
 | E(IMPR)=73.791     E(VDW )=17.672     E(CDIH)=52.960     E(NOE )=23.391     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1617.258        E(kin)=813.529       temperature=1014.589   |
 | Etotal =803.728    grad(E)=62.912     E(BOND)=240.458    E(ANGL)=384.109    |
 | E(IMPR)=77.986     E(VDW )=16.636     E(CDIH)=50.741     E(NOE )=33.798     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1608.932        E(kin)=859.763       temperature=1072.249   |
 | Etotal =749.168    grad(E)=62.171     E(BOND)=234.572    E(ANGL)=358.232    |
 | E(IMPR)=72.239     E(VDW )=16.968     E(CDIH)=43.249     E(NOE )=23.907     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1569.918        E(kin)=797.871       temperature=995.061    |
 | Etotal =772.047    grad(E)=62.940     E(BOND)=255.748    E(ANGL)=353.671    |
 | E(IMPR)=83.773     E(VDW )=17.379     E(CDIH)=43.055     E(NOE )=18.420     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1577.361        E(kin)=815.914       temperature=1017.562   |
 | Etotal =761.447    grad(E)=62.298     E(BOND)=249.230    E(ANGL)=378.061    |
 | E(IMPR)=60.431     E(VDW )=18.319     E(CDIH)=40.776     E(NOE )=14.629     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1587.369        E(kin)=829.602       temperature=1034.633   |
 | Etotal =757.768    grad(E)=60.292     E(BOND)=226.403    E(ANGL)=352.568    |
 | E(IMPR)=91.350     E(VDW )=17.852     E(CDIH)=40.745     E(NOE )=28.849     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1583.722        E(kin)=801.938       temperature=1000.133   |
 | Etotal =781.784    grad(E)=62.682     E(BOND)=233.064    E(ANGL)=399.082    |
 | E(IMPR)=86.046     E(VDW )=18.774     E(CDIH)=33.408     E(NOE )=11.410     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1603.964        E(kin)=815.677       temperature=1017.267   |
 | Etotal =788.287    grad(E)=61.459     E(BOND)=245.954    E(ANGL)=377.787    |
 | E(IMPR)=92.674     E(VDW )=20.252     E(CDIH)=28.075     E(NOE )=23.545     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1621.188        E(kin)=826.148       temperature=1030.327   |
 | Etotal =795.040    grad(E)=60.672     E(BOND)=226.727    E(ANGL)=384.740    |
 | E(IMPR)=103.148    E(VDW )=22.995     E(CDIH)=31.682     E(NOE )=25.747     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1602.614        E(kin)=800.213       temperature=997.981    |
 | Etotal =802.402    grad(E)=64.086     E(BOND)=248.199    E(ANGL)=382.729    |
 | E(IMPR)=82.229     E(VDW )=21.760     E(CDIH)=30.278     E(NOE )=37.206     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1589.075        E(kin)=793.461       temperature=989.561    |
 | Etotal =795.614    grad(E)=62.373     E(BOND)=266.697    E(ANGL)=364.715    |
 | E(IMPR)=76.477     E(VDW )=20.989     E(CDIH)=38.524     E(NOE )=28.212     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1594.268        E(kin)=853.073       temperature=1063.905   |
 | Etotal =741.195    grad(E)=59.695     E(BOND)=243.801    E(ANGL)=354.589    |
 | E(IMPR)=66.131     E(VDW )=20.377     E(CDIH)=40.125     E(NOE )=16.172     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1597.143        E(kin)=768.437       temperature=958.352    |
 | Etotal =828.707    grad(E)=65.098     E(BOND)=275.846    E(ANGL)=398.784    |
 | E(IMPR)=84.021     E(VDW )=20.602     E(CDIH)=30.799     E(NOE )=18.654     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1606.777        E(kin)=828.783       temperature=1033.613   |
 | Etotal =777.994    grad(E)=62.049     E(BOND)=255.459    E(ANGL)=360.914    |
 | E(IMPR)=76.038     E(VDW )=21.507     E(CDIH)=32.412     E(NOE )=31.664     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1628.618        E(kin)=828.575       temperature=1033.353   |
 | Etotal =800.043    grad(E)=64.204     E(BOND)=253.671    E(ANGL)=374.781    |
 | E(IMPR)=87.035     E(VDW )=19.138     E(CDIH)=33.050     E(NOE )=32.369     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1605.728        E(kin)=789.527       temperature=984.654    |
 | Etotal =816.202    grad(E)=64.034     E(BOND)=295.701    E(ANGL)=372.754    |
 | E(IMPR)=70.336     E(VDW )=16.453     E(CDIH)=32.983     E(NOE )=27.976     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1594.452        E(kin)=798.796       temperature=996.215    |
 | Etotal =795.655    grad(E)=64.289     E(BOND)=259.138    E(ANGL)=370.378    |
 | E(IMPR)=96.805     E(VDW )=14.172     E(CDIH)=20.365     E(NOE )=34.797     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1599.742        E(kin)=821.296       temperature=1024.275   |
 | Etotal =778.446    grad(E)=63.912     E(BOND)=262.166    E(ANGL)=351.699    |
 | E(IMPR)=87.886     E(VDW )=15.122     E(CDIH)=30.212     E(NOE )=31.361     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1592.512        E(kin)=799.572       temperature=997.182    |
 | Etotal =792.940    grad(E)=64.430     E(BOND)=277.286    E(ANGL)=372.051    |
 | E(IMPR)=78.850     E(VDW )=16.461     E(CDIH)=31.289     E(NOE )=17.003     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1591.379        E(kin)=816.858       temperature=1018.740   |
 | Etotal =774.521    grad(E)=63.338     E(BOND)=252.376    E(ANGL)=383.000    |
 | E(IMPR)=83.658     E(VDW )=17.930     E(CDIH)=21.638     E(NOE )=15.919     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1602.088        E(kin)=784.967       temperature=978.967    |
 | Etotal =817.121    grad(E)=63.120     E(BOND)=257.574    E(ANGL)=384.930    |
 | E(IMPR)=95.349     E(VDW )=17.293     E(CDIH)=23.888     E(NOE )=38.086     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1573.183        E(kin)=817.343       temperature=1019.344   |
 | Etotal =755.840    grad(E)=64.186     E(BOND)=267.850    E(ANGL)=346.335    |
 | E(IMPR)=66.470     E(VDW )=18.373     E(CDIH)=24.728     E(NOE )=32.085     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1569.314        E(kin)=801.810       temperature=999.973    |
 | Etotal =767.504    grad(E)=64.559     E(BOND)=297.101    E(ANGL)=341.512    |
 | E(IMPR)=72.683     E(VDW )=19.996     E(CDIH)=16.385     E(NOE )=19.827     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1560.953        E(kin)=816.196       temperature=1017.914   |
 | Etotal =744.757    grad(E)=62.985     E(BOND)=270.014    E(ANGL)=340.832    |
 | E(IMPR)=89.349     E(VDW )=17.983     E(CDIH)=14.558     E(NOE )=12.020     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1591.223        E(kin)=807.725       temperature=1007.349   |
 | Etotal =783.499    grad(E)=62.599     E(BOND)=241.200    E(ANGL)=400.501    |
 | E(IMPR)=86.391     E(VDW )=17.156     E(CDIH)=19.247     E(NOE )=19.003     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1587.089        E(kin)=838.037       temperature=1045.153   |
 | Etotal =749.053    grad(E)=62.750     E(BOND)=261.172    E(ANGL)=338.551    |
 | E(IMPR)=84.730     E(VDW )=16.881     E(CDIH)=24.668     E(NOE )=23.050     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1591.016        E(kin)=830.782       temperature=1036.105   |
 | Etotal =760.234    grad(E)=65.388     E(BOND)=261.629    E(ANGL)=347.712    |
 | E(IMPR)=77.437     E(VDW )=16.405     E(CDIH)=25.749     E(NOE )=31.301     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1581.611        E(kin)=783.325       temperature=976.920    |
 | Etotal =798.286    grad(E)=65.575     E(BOND)=267.751    E(ANGL)=389.491    |
 | E(IMPR)=86.505     E(VDW )=15.467     E(CDIH)=27.046     E(NOE )=12.027     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1569.994        E(kin)=801.352       temperature=999.402    |
 | Etotal =768.641    grad(E)=63.307     E(BOND)=266.283    E(ANGL)=352.093    |
 | E(IMPR)=86.587     E(VDW )=15.738     E(CDIH)=27.556     E(NOE )=20.386     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1582.444        E(kin)=752.343       temperature=938.280    |
 | Etotal =830.102    grad(E)=67.690     E(BOND)=282.065    E(ANGL)=397.874    |
 | E(IMPR)=93.119     E(VDW )=14.383     E(CDIH)=30.884     E(NOE )=11.776     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1600.077        E(kin)=796.293       temperature=993.093    |
 | Etotal =803.784    grad(E)=67.060     E(BOND)=293.905    E(ANGL)=358.786    |
 | E(IMPR)=83.353     E(VDW )=14.332     E(CDIH)=29.530     E(NOE )=23.876     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1612.127        E(kin)=841.467       temperature=1049.431   |
 | Etotal =770.661    grad(E)=65.072     E(BOND)=271.318    E(ANGL)=364.446    |
 | E(IMPR)=66.747     E(VDW )=15.607     E(CDIH)=32.848     E(NOE )=19.695     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1579.553        E(kin)=779.441       temperature=972.075    |
 | Etotal =800.112    grad(E)=66.090     E(BOND)=257.941    E(ANGL)=407.865    |
 | E(IMPR)=72.083     E(VDW )=15.417     E(CDIH)=29.575     E(NOE )=17.231     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1563.258        E(kin)=783.501       temperature=977.139    |
 | Etotal =779.757    grad(E)=64.687     E(BOND)=259.024    E(ANGL)=374.090    |
 | E(IMPR)=84.621     E(VDW )=18.488     E(CDIH)=29.393     E(NOE )=14.141     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1574.402        E(kin)=791.747       temperature=987.423    |
 | Etotal =782.655    grad(E)=66.185     E(BOND)=258.998    E(ANGL)=390.220    |
 | E(IMPR)=64.603     E(VDW )=21.929     E(CDIH)=25.843     E(NOE )=21.062     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1576.259        E(kin)=781.484       temperature=974.623    |
 | Etotal =794.775    grad(E)=68.671     E(BOND)=324.357    E(ANGL)=347.150    |
 | E(IMPR)=56.252     E(VDW )=25.122     E(CDIH)=30.825     E(NOE )=11.069     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1572.511        E(kin)=807.279       temperature=1006.794   |
 | Etotal =765.232    grad(E)=65.640     E(BOND)=296.591    E(ANGL)=333.454    |
 | E(IMPR)=59.667     E(VDW )=27.303     E(CDIH)=27.615     E(NOE )=20.603     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1586.903        E(kin)=756.837       temperature=943.886    |
 | Etotal =830.065    grad(E)=68.892     E(BOND)=301.661    E(ANGL)=391.863    |
 | E(IMPR)=71.864     E(VDW )=26.722     E(CDIH)=19.819     E(NOE )=18.136     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1583.348        E(kin)=869.035       temperature=1083.812   |
 | Etotal =714.313    grad(E)=63.467     E(BOND)=268.565    E(ANGL)=329.043    |
 | E(IMPR)=57.734     E(VDW )=23.423     E(CDIH)=21.482     E(NOE )=14.066     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1605.070        E(kin)=774.821       temperature=966.314    |
 | Etotal =830.249    grad(E)=70.571     E(BOND)=321.619    E(ANGL)=375.022    |
 | E(IMPR)=78.716     E(VDW )=21.276     E(CDIH)=21.078     E(NOE )=12.539     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1569.069        E(kin)=816.932       temperature=1018.832   |
 | Etotal =752.137    grad(E)=65.355     E(BOND)=263.975    E(ANGL)=363.222    |
 | E(IMPR)=53.938     E(VDW )=18.218     E(CDIH)=33.029     E(NOE )=19.755     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1580.290        E(kin)=817.339       temperature=1019.341   |
 | Etotal =762.951    grad(E)=67.257     E(BOND)=280.065    E(ANGL)=362.157    |
 | E(IMPR)=61.247     E(VDW )=16.739     E(CDIH)=26.613     E(NOE )=16.130     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1573.844        E(kin)=833.783       temperature=1039.848   |
 | Etotal =740.061    grad(E)=63.508     E(BOND)=246.689    E(ANGL)=358.797    |
 | E(IMPR)=73.704     E(VDW )=17.127     E(CDIH)=27.382     E(NOE )=16.362     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1582.775        E(kin)=790.515       temperature=985.887    |
 | Etotal =792.259    grad(E)=65.735     E(BOND)=290.481    E(ANGL)=364.712    |
 | E(IMPR)=77.548     E(VDW )=16.647     E(CDIH)=25.463     E(NOE )=17.408     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1593.881        E(kin)=826.839       temperature=1031.187   |
 | Etotal =767.043    grad(E)=64.100     E(BOND)=272.658    E(ANGL)=332.865    |
 | E(IMPR)=88.519     E(VDW )=15.070     E(CDIH)=33.153     E(NOE )=24.778     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1581.992        E(kin)=789.312       temperature=984.386    |
 | Etotal =792.680    grad(E)=66.970     E(BOND)=281.081    E(ANGL)=374.410    |
 | E(IMPR)=78.749     E(VDW )=15.139     E(CDIH)=27.226     E(NOE )=16.075     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1589.451        E(kin)=834.026       temperature=1040.151   |
 | Etotal =755.424    grad(E)=66.760     E(BOND)=293.909    E(ANGL)=325.094    |
 | E(IMPR)=77.654     E(VDW )=14.956     E(CDIH)=23.923     E(NOE )=19.889     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1601.840        E(kin)=768.097       temperature=957.928    |
 | Etotal =833.744    grad(E)=67.166     E(BOND)=276.970    E(ANGL)=410.351    |
 | E(IMPR)=85.456     E(VDW )=13.827     E(CDIH)=27.218     E(NOE )=19.922     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1605.119        E(kin)=787.355       temperature=981.946    |
 | Etotal =817.763    grad(E)=69.184     E(BOND)=267.352    E(ANGL)=387.954    |
 | E(IMPR)=79.923     E(VDW )=13.916     E(CDIH)=33.025     E(NOE )=35.593     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1601.585        E(kin)=826.072       temperature=1030.232   |
 | Etotal =775.513    grad(E)=65.862     E(BOND)=283.463    E(ANGL)=362.553    |
 | E(IMPR)=60.504     E(VDW )=13.523     E(CDIH)=32.260     E(NOE )=23.210     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1611.603        E(kin)=743.114       temperature=926.771    |
 | Etotal =868.488    grad(E)=69.239     E(BOND)=330.261    E(ANGL)=377.454    |
 | E(IMPR)=77.949     E(VDW )=14.199     E(CDIH)=48.932     E(NOE )=19.692     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1632.982        E(kin)=807.158       temperature=1006.643   |
 | Etotal =825.824    grad(E)=65.945     E(BOND)=274.256    E(ANGL)=379.092    |
 | E(IMPR)=86.672     E(VDW )=13.281     E(CDIH)=36.349     E(NOE )=36.175     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1618.933        E(kin)=819.055       temperature=1021.481   |
 | Etotal =799.877    grad(E)=65.851     E(BOND)=263.772    E(ANGL)=392.689    |
 | E(IMPR)=75.449     E(VDW )=11.821     E(CDIH)=34.518     E(NOE )=21.629     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1616.981        E(kin)=824.249       temperature=1027.958   |
 | Etotal =792.732    grad(E)=64.377     E(BOND)=262.182    E(ANGL)=362.954    |
 | E(IMPR)=82.554     E(VDW )=13.151     E(CDIH)=34.419     E(NOE )=37.472     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1595.267        E(kin)=766.339       temperature=955.735    |
 | Etotal =828.928    grad(E)=67.320     E(BOND)=276.706    E(ANGL)=380.495    |
 | E(IMPR)=101.345    E(VDW )=15.239     E(CDIH)=25.380     E(NOE )=29.763     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1631.445        E(kin)=788.913       temperature=983.888    |
 | Etotal =842.532    grad(E)=69.419     E(BOND)=292.874    E(ANGL)=386.837    |
 | E(IMPR)=78.394     E(VDW )=20.040     E(CDIH)=31.924     E(NOE )=32.463     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1628.009        E(kin)=775.609       temperature=967.297    |
 | Etotal =852.399    grad(E)=67.587     E(BOND)=265.597    E(ANGL)=394.528    |
 | E(IMPR)=97.855     E(VDW )=22.778     E(CDIH)=37.119     E(NOE )=34.522     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1626.336        E(kin)=813.304       temperature=1014.308   |
 | Etotal =813.032    grad(E)=68.001     E(BOND)=273.391    E(ANGL)=369.667    |
 | E(IMPR)=83.040     E(VDW )=27.065     E(CDIH)=32.016     E(NOE )=27.854     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1608.072        E(kin)=800.884       temperature=998.818    |
 | Etotal =807.188    grad(E)=64.521     E(BOND)=265.360    E(ANGL)=373.669    |
 | E(IMPR)=83.614     E(VDW )=29.405     E(CDIH)=22.910     E(NOE )=32.230     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1613.818        E(kin)=798.026       temperature=995.253    |
 | Etotal =815.792    grad(E)=67.208     E(BOND)=294.276    E(ANGL)=358.621    |
 | E(IMPR)=81.047     E(VDW )=30.133     E(CDIH)=28.610     E(NOE )=23.105     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1640.487        E(kin)=772.695       temperature=963.662    |
 | Etotal =867.792    grad(E)=65.313     E(BOND)=280.401    E(ANGL)=397.220    |
 | E(IMPR)=93.515     E(VDW )=30.481     E(CDIH)=38.535     E(NOE )=27.641     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1600.008        E(kin)=831.337       temperature=1036.797   |
 | Etotal =768.672    grad(E)=62.565     E(BOND)=221.210    E(ANGL)=383.360    |
 | E(IMPR)=86.350     E(VDW )=31.206     E(CDIH)=26.548     E(NOE )=19.999     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1603.076        E(kin)=792.977       temperature=988.957    |
 | Etotal =810.099    grad(E)=68.326     E(BOND)=280.351    E(ANGL)=373.630    |
 | E(IMPR)=76.620     E(VDW )=30.302     E(CDIH)=29.189     E(NOE )=20.006     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1597.655        E(kin)=790.342       temperature=985.671    |
 | Etotal =807.312    grad(E)=63.169     E(BOND)=281.810    E(ANGL)=380.033    |
 | E(IMPR)=75.614     E(VDW )=29.395     E(CDIH)=22.339     E(NOE )=18.121     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1604.036        E(kin)=825.429       temperature=1029.430   |
 | Etotal =778.607    grad(E)=63.133     E(BOND)=242.526    E(ANGL)=389.590    |
 | E(IMPR)=66.784     E(VDW )=26.540     E(CDIH)=23.622     E(NOE )=29.545     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1582.978        E(kin)=801.175       temperature=999.181    |
 | Etotal =781.803    grad(E)=65.672     E(BOND)=282.171    E(ANGL)=361.243    |
 | E(IMPR)=80.371     E(VDW )=26.322     E(CDIH)=16.197     E(NOE )=15.500     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1610.584        E(kin)=764.649       temperature=953.627    |
 | Etotal =845.936    grad(E)=68.189     E(BOND)=268.246    E(ANGL)=434.236    |
 | E(IMPR)=69.098     E(VDW )=26.049     E(CDIH)=17.174     E(NOE )=31.133     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1603.472        E(kin)=801.229       temperature=999.248    |
 | Etotal =802.243    grad(E)=66.550     E(BOND)=304.143    E(ANGL)=366.139    |
 | E(IMPR)=63.856     E(VDW )=25.034     E(CDIH)=20.986     E(NOE )=22.085     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1575.156        E(kin)=798.517       temperature=995.866    |
 | Etotal =776.639    grad(E)=66.353     E(BOND)=258.159    E(ANGL)=375.187    |
 | E(IMPR)=74.248     E(VDW )=22.460     E(CDIH)=23.055     E(NOE )=23.530     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1578.956        E(kin)=825.610       temperature=1029.655   |
 | Etotal =753.346    grad(E)=65.189     E(BOND)=249.027    E(ANGL)=369.291    |
 | E(IMPR)=70.447     E(VDW )=19.825     E(CDIH)=20.328     E(NOE )=24.429     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1602.115        E(kin)=800.332       temperature=998.130    |
 | Etotal =801.783    grad(E)=65.622     E(BOND)=267.175    E(ANGL)=385.814    |
 | E(IMPR)=81.430     E(VDW )=15.566     E(CDIH)=24.969     E(NOE )=26.828     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1612.595        E(kin)=789.981       temperature=985.220    |
 | Etotal =822.615    grad(E)=63.781     E(BOND)=264.157    E(ANGL)=416.012    |
 | E(IMPR)=75.544     E(VDW )=15.255     E(CDIH)=25.197     E(NOE )=26.450     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1596.194        E(kin)=788.367       temperature=983.208    |
 | Etotal =807.827    grad(E)=66.993     E(BOND)=254.512    E(ANGL)=412.459    |
 | E(IMPR)=77.111     E(VDW )=14.464     E(CDIH)=21.935     E(NOE )=27.345     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1602.235        E(kin)=785.462       temperature=979.584    |
 | Etotal =816.773    grad(E)=68.578     E(BOND)=267.086    E(ANGL)=417.240    |
 | E(IMPR)=79.667     E(VDW )=15.525     E(CDIH)=20.819     E(NOE )=16.436     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1629.531        E(kin)=819.527       temperature=1022.069   |
 | Etotal =810.004    grad(E)=64.499     E(BOND)=226.007    E(ANGL)=412.039    |
 | E(IMPR)=94.351     E(VDW )=16.642     E(CDIH)=28.525     E(NOE )=32.440     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1594.955        E(kin)=817.343       temperature=1019.345   |
 | Etotal =777.611    grad(E)=62.899     E(BOND)=254.861    E(ANGL)=371.475    |
 | E(IMPR)=81.910     E(VDW )=17.125     E(CDIH)=28.103     E(NOE )=24.137     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1575.824        E(kin)=806.369       temperature=1005.659   |
 | Etotal =769.454    grad(E)=63.415     E(BOND)=273.845    E(ANGL)=364.167    |
 | E(IMPR)=72.663     E(VDW )=16.472     E(CDIH)=25.141     E(NOE )=17.167     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1573.433        E(kin)=820.585       temperature=1023.388   |
 | Etotal =752.848    grad(E)=64.806     E(BOND)=264.684    E(ANGL)=367.068    |
 | E(IMPR)=60.835     E(VDW )=17.521     E(CDIH)=22.728     E(NOE )=20.013     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1611.929        E(kin)=786.976       temperature=981.473    |
 | Etotal =824.953    grad(E)=69.247     E(BOND)=296.552    E(ANGL)=378.821    |
 | E(IMPR)=67.748     E(VDW )=17.800     E(CDIH)=21.131     E(NOE )=42.900     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1610.473        E(kin)=833.737       temperature=1039.791   |
 | Etotal =776.735    grad(E)=63.960     E(BOND)=257.923    E(ANGL)=372.423    |
 | E(IMPR)=89.052     E(VDW )=16.854     E(CDIH)=19.895     E(NOE )=20.587     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1600.032        E(kin)=802.239       temperature=1000.508   |
 | Etotal =797.793    grad(E)=63.038     E(BOND)=254.807    E(ANGL)=380.769    |
 | E(IMPR)=88.010     E(VDW )=18.534     E(CDIH)=26.030     E(NOE )=29.644     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1588.992        E(kin)=806.884       temperature=1006.301   |
 | Etotal =782.108    grad(E)=65.722     E(BOND)=257.116    E(ANGL)=385.615    |
 | E(IMPR)=73.523     E(VDW )=18.058     E(CDIH)=23.461     E(NOE )=24.336     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1585.501        E(kin)=779.995       temperature=972.766    |
 | Etotal =805.506    grad(E)=67.642     E(BOND)=286.598    E(ANGL)=362.240    |
 | E(IMPR)=80.769     E(VDW )=20.311     E(CDIH)=28.307     E(NOE )=27.281     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1592.942        E(kin)=826.078       temperature=1030.239   |
 | Etotal =766.864    grad(E)=68.235     E(BOND)=276.050    E(ANGL)=358.251    |
 | E(IMPR)=74.447     E(VDW )=22.067     E(CDIH)=23.330     E(NOE )=12.719     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1587.549        E(kin)=811.049       temperature=1011.496   |
 | Etotal =776.499    grad(E)=63.668     E(BOND)=246.753    E(ANGL)=393.791    |
 | E(IMPR)=82.668     E(VDW )=22.450     E(CDIH)=27.163     E(NOE )=3.674      |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1582.793        E(kin)=793.141       temperature=989.162    |
 | Etotal =789.652    grad(E)=65.996     E(BOND)=285.756    E(ANGL)=354.193    |
 | E(IMPR)=89.380     E(VDW )=21.863     E(CDIH)=28.653     E(NOE )=9.806      |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1579.768        E(kin)=794.560       temperature=990.931    |
 | Etotal =785.208    grad(E)=65.631     E(BOND)=247.664    E(ANGL)=410.577    |
 | E(IMPR)=75.947     E(VDW )=20.257     E(CDIH)=22.762     E(NOE )=8.001      |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1578.427        E(kin)=790.546       temperature=985.925    |
 | Etotal =787.881    grad(E)=65.637     E(BOND)=254.390    E(ANGL)=371.871    |
 | E(IMPR)=95.703     E(VDW )=18.538     E(CDIH)=29.834     E(NOE )=17.546     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1616.873        E(kin)=777.237       temperature=969.327    |
 | Etotal =839.637    grad(E)=69.985     E(BOND)=303.166    E(ANGL)=383.722    |
 | E(IMPR)=89.499     E(VDW )=17.202     E(CDIH)=23.325     E(NOE )=22.723     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1612.096        E(kin)=789.232       temperature=984.287    |
 | Etotal =822.864    grad(E)=66.890     E(BOND)=289.883    E(ANGL)=382.886    |
 | E(IMPR)=78.834     E(VDW )=17.921     E(CDIH)=19.377     E(NOE )=33.961     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1618.185        E(kin)=795.334       temperature=991.896    |
 | Etotal =822.851    grad(E)=68.707     E(BOND)=264.495    E(ANGL)=405.824    |
 | E(IMPR)=77.602     E(VDW )=19.045     E(CDIH)=29.405     E(NOE )=26.481     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1614.144        E(kin)=765.375       temperature=954.533    |
 | Etotal =848.769    grad(E)=68.872     E(BOND)=304.135    E(ANGL)=400.065    |
 | E(IMPR)=78.233     E(VDW )=18.268     E(CDIH)=26.704     E(NOE )=21.364     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1632.987        E(kin)=826.690       temperature=1031.003   |
 | Etotal =806.296    grad(E)=69.644     E(BOND)=290.243    E(ANGL)=365.618    |
 | E(IMPR)=78.320     E(VDW )=19.761     E(CDIH)=35.153     E(NOE )=17.201     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1620.089        E(kin)=790.910       temperature=986.379    |
 | Etotal =829.179    grad(E)=67.820     E(BOND)=280.955    E(ANGL)=377.071    |
 | E(IMPR)=88.722     E(VDW )=19.313     E(CDIH)=46.761     E(NOE )=16.358     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1597.695        E(kin)=846.394       temperature=1055.575   |
 | Etotal =751.302    grad(E)=64.563     E(BOND)=261.118    E(ANGL)=336.435    |
 | E(IMPR)=67.432     E(VDW )=20.365     E(CDIH)=41.565     E(NOE )=24.387     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1615.892        E(kin)=832.635       temperature=1038.416   |
 | Etotal =783.257    grad(E)=65.408     E(BOND)=269.770    E(ANGL)=345.119    |
 | E(IMPR)=81.566     E(VDW )=19.155     E(CDIH)=41.925     E(NOE )=25.723     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1601.188        E(kin)=762.396       temperature=950.819    |
 | Etotal =838.792    grad(E)=68.690     E(BOND)=268.683    E(ANGL)=408.534    |
 | E(IMPR)=93.026     E(VDW )=17.035     E(CDIH)=32.013     E(NOE )=19.501     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1565.623        E(kin)=810.427       temperature=1010.719   |
 | Etotal =755.197    grad(E)=69.067     E(BOND)=273.139    E(ANGL)=347.358    |
 | E(IMPR)=73.195     E(VDW )=16.883     E(CDIH)=24.211     E(NOE )=20.411     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1584.677        E(kin)=794.349       temperature=990.668    |
 | Etotal =790.328    grad(E)=67.540     E(BOND)=297.110    E(ANGL)=330.984    |
 | E(IMPR)=84.030     E(VDW )=19.209     E(CDIH)=26.549     E(NOE )=32.446     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1608.280        E(kin)=787.301       temperature=981.878    |
 | Etotal =820.979    grad(E)=70.482     E(BOND)=284.224    E(ANGL)=389.087    |
 | E(IMPR)=69.585     E(VDW )=20.840     E(CDIH)=27.644     E(NOE )=29.599     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1642.053        E(kin)=777.545       temperature=969.711    |
 | Etotal =864.509    grad(E)=69.395     E(BOND)=283.607    E(ANGL)=415.073    |
 | E(IMPR)=80.685     E(VDW )=23.509     E(CDIH)=37.698     E(NOE )=23.936     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1655.780        E(kin)=791.598       temperature=987.238    |
 | Etotal =864.181    grad(E)=68.555     E(BOND)=281.333    E(ANGL)=394.968    |
 | E(IMPR)=96.206     E(VDW )=21.972     E(CDIH)=32.293     E(NOE )=37.410     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1615.474        E(kin)=783.503       temperature=977.141    |
 | Etotal =831.971    grad(E)=65.560     E(BOND)=248.216    E(ANGL)=399.246    |
 | E(IMPR)=86.958     E(VDW )=20.923     E(CDIH)=32.642     E(NOE )=43.986     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1605.366        E(kin)=816.720       temperature=1018.568   |
 | Etotal =788.645    grad(E)=65.919     E(BOND)=270.929    E(ANGL)=345.212    |
 | E(IMPR)=93.669     E(VDW )=17.513     E(CDIH)=28.879     E(NOE )=32.442     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1607.920        E(kin)=808.077       temperature=1007.789   |
 | Etotal =799.843    grad(E)=65.157     E(BOND)=265.529    E(ANGL)=376.470    |
 | E(IMPR)=75.364     E(VDW )=17.286     E(CDIH)=33.660     E(NOE )=31.535     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1603.812        E(kin)=780.885       temperature=973.877    |
 | Etotal =822.927    grad(E)=66.318     E(BOND)=249.730    E(ANGL)=418.019    |
 | E(IMPR)=81.570     E(VDW )=18.281     E(CDIH)=30.403     E(NOE )=24.923     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1614.283        E(kin)=776.680       temperature=968.632    |
 | Etotal =837.603    grad(E)=65.082     E(BOND)=255.129    E(ANGL)=423.343    |
 | E(IMPR)=86.844     E(VDW )=20.456     E(CDIH)=29.583     E(NOE )=22.248     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1643.619        E(kin)=787.976       temperature=982.720    |
 | Etotal =855.643    grad(E)=67.803     E(BOND)=311.841    E(ANGL)=374.570    |
 | E(IMPR)=84.964     E(VDW )=22.958     E(CDIH)=37.919     E(NOE )=23.391     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1660.339        E(kin)=817.355       temperature=1019.360   |
 | Etotal =842.984    grad(E)=63.733     E(BOND)=227.119    E(ANGL)=424.596    |
 | E(IMPR)=101.729    E(VDW )=26.434     E(CDIH)=34.071     E(NOE )=29.034     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1658.706        E(kin)=780.535       temperature=973.441    |
 | Etotal =878.171    grad(E)=68.702     E(BOND)=285.700    E(ANGL)=419.032    |
 | E(IMPR)=86.587     E(VDW )=26.491     E(CDIH)=28.692     E(NOE )=31.669     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1648.905        E(kin)=842.913       temperature=1051.235   |
 | Etotal =805.991    grad(E)=62.944     E(BOND)=239.159    E(ANGL)=388.128    |
 | E(IMPR)=92.750     E(VDW )=28.219     E(CDIH)=26.267     E(NOE )=31.469     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1655.565        E(kin)=778.127       temperature=970.437    |
 | Etotal =877.438    grad(E)=67.565     E(BOND)=282.888    E(ANGL)=440.492    |
 | E(IMPR)=69.795     E(VDW )=30.062     E(CDIH)=31.625     E(NOE )=22.576     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1652.728        E(kin)=812.598       temperature=1013.428   |
 | Etotal =840.129    grad(E)=68.465     E(BOND)=277.674    E(ANGL)=396.410    |
 | E(IMPR)=68.279     E(VDW )=29.552     E(CDIH)=29.433     E(NOE )=38.781     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1655.714        E(kin)=825.476       temperature=1029.488   |
 | Etotal =830.238    grad(E)=64.201     E(BOND)=252.509    E(ANGL)=392.176    |
 | E(IMPR)=78.305     E(VDW )=31.273     E(CDIH)=25.312     E(NOE )=50.664     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1639.308        E(kin)=794.045       temperature=990.289    |
 | Etotal =845.263    grad(E)=64.679     E(BOND)=240.153    E(ANGL)=422.202    |
 | E(IMPR)=97.801     E(VDW )=35.058     E(CDIH)=25.101     E(NOE )=24.947     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1670.429        E(kin)=782.156       temperature=975.461    |
 | Etotal =888.274    grad(E)=68.416     E(BOND)=289.465    E(ANGL)=400.845    |
 | E(IMPR)=108.786    E(VDW )=38.472     E(CDIH)=25.379     E(NOE )=25.326     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1654.101        E(kin)=783.666       temperature=977.345    |
 | Etotal =870.435    grad(E)=69.603     E(BOND)=311.374    E(ANGL)=370.904    |
 | E(IMPR)=104.027    E(VDW )=37.036     E(CDIH)=30.620     E(NOE )=16.474     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1631.370        E(kin)=822.235       temperature=1025.446   |
 | Etotal =809.135    grad(E)=62.947     E(BOND)=240.364    E(ANGL)=406.585    |
 | E(IMPR)=73.053     E(VDW )=34.927     E(CDIH)=24.004     E(NOE )=30.203     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1613.877        E(kin)=740.203       temperature=923.140    |
 | Etotal =873.674    grad(E)=67.471     E(BOND)=313.974    E(ANGL)=392.852    |
 | E(IMPR)=89.035     E(VDW )=31.043     E(CDIH)=29.281     E(NOE )=17.489     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1620.822        E(kin)=803.904       temperature=1002.585   |
 | Etotal =816.918    grad(E)=67.632     E(BOND)=269.622    E(ANGL)=394.573    |
 | E(IMPR)=74.932     E(VDW )=28.208     E(CDIH)=33.704     E(NOE )=15.879     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1611.467        E(kin)=781.940       temperature=975.192    |
 | Etotal =829.527    grad(E)=68.598     E(BOND)=333.053    E(ANGL)=345.523    |
 | E(IMPR)=73.629     E(VDW )=26.910     E(CDIH)=27.167     E(NOE )=23.246     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1616.379        E(kin)=815.692       temperature=1017.286   |
 | Etotal =800.687    grad(E)=66.643     E(BOND)=263.539    E(ANGL)=410.547    |
 | E(IMPR)=59.640     E(VDW )=24.342     E(CDIH)=24.620     E(NOE )=17.998     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1618.329        E(kin)=845.440       temperature=1054.386   |
 | Etotal =772.889    grad(E)=65.177     E(BOND)=265.456    E(ANGL)=368.549    |
 | E(IMPR)=68.402     E(VDW )=21.453     E(CDIH)=31.732     E(NOE )=17.296     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1589.862        E(kin)=825.547       temperature=1029.576   |
 | Etotal =764.315    grad(E)=65.764     E(BOND)=277.912    E(ANGL)=345.567    |
 | E(IMPR)=67.361     E(VDW )=21.304     E(CDIH)=30.019     E(NOE )=22.152     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1613.449        E(kin)=800.907       temperature=998.847    |
 | Etotal =812.542    grad(E)=65.351     E(BOND)=232.137    E(ANGL)=439.601    |
 | E(IMPR)=66.524     E(VDW )=21.128     E(CDIH)=33.181     E(NOE )=19.972     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1587.532        E(kin)=840.730       temperature=1048.512   |
 | Etotal =746.802    grad(E)=61.135     E(BOND)=245.755    E(ANGL)=358.778    |
 | E(IMPR)=69.189     E(VDW )=21.601     E(CDIH)=37.588     E(NOE )=13.890     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1577.368        E(kin)=763.223       temperature=951.850    |
 | Etotal =814.145    grad(E)=67.021     E(BOND)=237.232    E(ANGL)=434.556    |
 | E(IMPR)=67.748     E(VDW )=21.385     E(CDIH)=34.213     E(NOE )=19.011     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1582.106        E(kin)=858.794       temperature=1071.040   |
 | Etotal =723.312    grad(E)=62.909     E(BOND)=252.948    E(ANGL)=328.062    |
 | E(IMPR)=76.833     E(VDW )=22.771     E(CDIH)=26.829     E(NOE )=15.869     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1606.277        E(kin)=811.166       temperature=1011.642   |
 | Etotal =795.111    grad(E)=66.678     E(BOND)=282.739    E(ANGL)=357.879    |
 | E(IMPR)=83.956     E(VDW )=23.029     E(CDIH)=26.569     E(NOE )=20.939     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1573.561        E(kin)=791.791       temperature=987.478    |
 | Etotal =781.770    grad(E)=63.599     E(BOND)=259.252    E(ANGL)=382.111    |
 | E(IMPR)=76.295     E(VDW )=25.478     E(CDIH)=26.014     E(NOE )=12.621     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1588.905        E(kin)=768.476       temperature=958.401    |
 | Etotal =820.428    grad(E)=67.157     E(BOND)=271.531    E(ANGL)=416.378    |
 | E(IMPR)=70.608     E(VDW )=28.100     E(CDIH)=24.340     E(NOE )=9.471      |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1613.869        E(kin)=823.251       temperature=1026.713   |
 | Etotal =790.618    grad(E)=65.734     E(BOND)=241.705    E(ANGL)=400.779    |
 | E(IMPR)=74.662     E(VDW )=28.648     E(CDIH)=26.871     E(NOE )=17.954     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1624.999        E(kin)=806.053       temperature=1005.264   |
 | Etotal =818.946    grad(E)=64.776     E(BOND)=247.418    E(ANGL)=413.084    |
 | E(IMPR)=75.015     E(VDW )=29.031     E(CDIH)=31.284     E(NOE )=23.115     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1630.026        E(kin)=771.468       temperature=962.132    |
 | Etotal =858.558    grad(E)=70.100     E(BOND)=276.990    E(ANGL)=424.858    |
 | E(IMPR)=85.485     E(VDW )=29.393     E(CDIH)=32.589     E(NOE )=9.244      |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1626.469        E(kin)=827.792       temperature=1032.376   |
 | Etotal =798.678    grad(E)=67.729     E(BOND)=286.594    E(ANGL)=358.864    |
 | E(IMPR)=78.879     E(VDW )=27.837     E(CDIH)=34.959     E(NOE )=11.545     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1622.286        E(kin)=830.581       temperature=1035.854   |
 | Etotal =791.706    grad(E)=67.099     E(BOND)=237.461    E(ANGL)=393.460    |
 | E(IMPR)=70.392     E(VDW )=28.452     E(CDIH)=41.837     E(NOE )=20.103     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1620.099        E(kin)=824.834       temperature=1028.688   |
 | Etotal =795.265    grad(E)=65.568     E(BOND)=273.516    E(ANGL)=378.016    |
 | E(IMPR)=58.659     E(VDW )=28.152     E(CDIH)=42.383     E(NOE )=14.538     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1593.803        E(kin)=831.633       temperature=1037.167   |
 | Etotal =762.170    grad(E)=62.320     E(BOND)=262.116    E(ANGL)=357.644    |
 | E(IMPR)=58.608     E(VDW )=25.360     E(CDIH)=41.023     E(NOE )=17.418     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1615.169        E(kin)=793.310       temperature=989.372    |
 | Etotal =821.859    grad(E)=65.954     E(BOND)=256.561    E(ANGL)=411.925    |
 | E(IMPR)=79.994     E(VDW )=23.214     E(CDIH)=32.046     E(NOE )=18.120     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1613.288        E(kin)=788.080       temperature=982.850    |
 | Etotal =825.208    grad(E)=68.240     E(BOND)=299.103    E(ANGL)=379.065    |
 | E(IMPR)=76.902     E(VDW )=20.884     E(CDIH)=37.425     E(NOE )=11.829     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1625.457        E(kin)=798.640       temperature=996.020    |
 | Etotal =826.817    grad(E)=66.883     E(BOND)=287.587    E(ANGL)=408.647    |
 | E(IMPR)=58.507     E(VDW )=18.851     E(CDIH)=41.322     E(NOE )=11.904     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1606.390        E(kin)=850.273       temperature=1060.413   |
 | Etotal =756.117    grad(E)=64.581     E(BOND)=276.084    E(ANGL)=345.411    |
 | E(IMPR)=66.887     E(VDW )=19.034     E(CDIH)=38.097     E(NOE )=10.604     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1606.030        E(kin)=816.541       temperature=1018.344   |
 | Etotal =789.489    grad(E)=64.121     E(BOND)=298.040    E(ANGL)=337.824    |
 | E(IMPR)=79.978     E(VDW )=18.045     E(CDIH)=43.393     E(NOE )=12.209     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1587.823        E(kin)=806.365       temperature=1005.654   |
 | Etotal =781.458    grad(E)=67.718     E(BOND)=302.508    E(ANGL)=343.712    |
 | E(IMPR)=70.386     E(VDW )=17.546     E(CDIH)=28.515     E(NOE )=18.791     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1600.093        E(kin)=800.016       temperature=997.736    |
 | Etotal =800.077    grad(E)=65.137     E(BOND)=268.861    E(ANGL)=381.544    |
 | E(IMPR)=80.134     E(VDW )=17.767     E(CDIH)=29.220     E(NOE )=22.551     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1620.295        E(kin)=805.862       temperature=1005.027   |
 | Etotal =814.433    grad(E)=66.038     E(BOND)=269.364    E(ANGL)=394.090    |
 | E(IMPR)=79.602     E(VDW )=18.901     E(CDIH)=34.615     E(NOE )=17.861     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1626.907        E(kin)=813.654       temperature=1014.745   |
 | Etotal =813.252    grad(E)=63.480     E(BOND)=273.660    E(ANGL)=354.664    |
 | E(IMPR)=85.176     E(VDW )=22.035     E(CDIH)=37.454     E(NOE )=40.263     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1638.287        E(kin)=783.753       temperature=977.453    |
 | Etotal =854.534    grad(E)=66.434     E(BOND)=271.331    E(ANGL)=416.205    |
 | E(IMPR)=88.254     E(VDW )=21.725     E(CDIH)=48.074     E(NOE )=8.946      |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1641.315        E(kin)=814.950       temperature=1016.361   |
 | Etotal =826.365    grad(E)=66.135     E(BOND)=276.243    E(ANGL)=386.490    |
 | E(IMPR)=78.998     E(VDW )=19.618     E(CDIH)=39.072     E(NOE )=25.944     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1605.074        E(kin)=822.048       temperature=1025.212   |
 | Etotal =783.027    grad(E)=66.455     E(BOND)=279.067    E(ANGL)=359.361    |
 | E(IMPR)=70.083     E(VDW )=18.045     E(CDIH)=38.933     E(NOE )=17.538     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1588.892        E(kin)=787.712       temperature=982.391    |
 | Etotal =801.179    grad(E)=67.101     E(BOND)=282.238    E(ANGL)=372.174    |
 | E(IMPR)=79.355     E(VDW )=17.007     E(CDIH)=33.527     E(NOE )=16.878     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1607.126        E(kin)=811.263       temperature=1011.762   |
 | Etotal =795.864    grad(E)=66.452     E(BOND)=298.858    E(ANGL)=346.193    |
 | E(IMPR)=87.658     E(VDW )=17.734     E(CDIH)=30.705     E(NOE )=14.715     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1596.298        E(kin)=777.250       temperature=969.344    |
 | Etotal =819.048    grad(E)=66.833     E(BOND)=288.901    E(ANGL)=382.099    |
 | E(IMPR)=80.055     E(VDW )=18.606     E(CDIH)=37.470     E(NOE )=11.918     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1609.868        E(kin)=777.157       temperature=969.227    |
 | Etotal =832.711    grad(E)=66.219     E(BOND)=283.055    E(ANGL)=369.701    |
 | E(IMPR)=100.052    E(VDW )=20.815     E(CDIH)=40.816     E(NOE )=18.272     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1640.104        E(kin)=789.952       temperature=985.184    |
 | Etotal =850.152    grad(E)=67.463     E(BOND)=296.662    E(ANGL)=376.441    |
 | E(IMPR)=98.307     E(VDW )=20.154     E(CDIH)=40.384     E(NOE )=18.204     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1609.816        E(kin)=826.169       temperature=1030.352   |
 | Etotal =783.647    grad(E)=65.732     E(BOND)=253.475    E(ANGL)=396.390    |
 | E(IMPR)=66.830     E(VDW )=18.243     E(CDIH)=33.984     E(NOE )=14.725     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1608.240        E(kin)=841.072       temperature=1048.938   |
 | Etotal =767.168    grad(E)=63.726     E(BOND)=268.965    E(ANGL)=378.602    |
 | E(IMPR)=64.868     E(VDW )=16.839     E(CDIH)=28.623     E(NOE )=9.270      |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1579.502        E(kin)=745.175       temperature=929.341    |
 | Etotal =834.327    grad(E)=68.161     E(BOND)=298.525    E(ANGL)=385.126    |
 | E(IMPR)=92.501     E(VDW )=17.713     E(CDIH)=28.053     E(NOE )=12.409     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1602.513        E(kin)=814.236       temperature=1015.470   |
 | Etotal =788.277    grad(E)=60.776     E(BOND)=250.774    E(ANGL)=391.088    |
 | E(IMPR)=85.279     E(VDW )=19.755     E(CDIH)=27.311     E(NOE )=14.071     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1623.691        E(kin)=769.855       temperature=960.120    |
 | Etotal =853.837    grad(E)=64.841     E(BOND)=287.554    E(ANGL)=376.974    |
 | E(IMPR)=109.198    E(VDW )=20.668     E(CDIH)=38.805     E(NOE )=20.639     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1600.203        E(kin)=805.963       temperature=1005.152   |
 | Etotal =794.241    grad(E)=64.987     E(BOND)=253.725    E(ANGL)=382.323    |
 | E(IMPR)=83.353     E(VDW )=20.802     E(CDIH)=35.473     E(NOE )=18.565     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1586.195        E(kin)=805.093       temperature=1004.068   |
 | Etotal =781.102    grad(E)=66.252     E(BOND)=277.457    E(ANGL)=358.954    |
 | E(IMPR)=88.496     E(VDW )=19.801     E(CDIH)=27.326     E(NOE )=9.068      |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1602.997        E(kin)=800.039       temperature=997.764    |
 | Etotal =802.958    grad(E)=65.161     E(BOND)=282.168    E(ANGL)=353.130    |
 | E(IMPR)=90.081     E(VDW )=20.459     E(CDIH)=40.003     E(NOE )=17.117     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1616.980        E(kin)=785.898       temperature=980.129    |
 | Etotal =831.081    grad(E)=65.688     E(BOND)=265.507    E(ANGL)=397.970    |
 | E(IMPR)=91.912     E(VDW )=21.460     E(CDIH)=39.237     E(NOE )=14.996     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1637.468        E(kin)=758.153       temperature=945.526    |
 | Etotal =879.315    grad(E)=70.383     E(BOND)=323.564    E(ANGL)=395.359    |
 | E(IMPR)=96.873     E(VDW )=19.928     E(CDIH)=27.005     E(NOE )=16.586     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1567.241        E(kin)=830.352       temperature=1035.569   |
 | Etotal =736.889    grad(E)=63.709     E(BOND)=257.147    E(ANGL)=367.389    |
 | E(IMPR)=54.383     E(VDW )=19.016     E(CDIH)=27.848     E(NOE )=11.106     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1587.424        E(kin)=881.184       temperature=1098.964   |
 | Etotal =706.240    grad(E)=59.098     E(BOND)=212.203    E(ANGL)=355.416    |
 | E(IMPR)=65.808     E(VDW )=16.195     E(CDIH)=29.684     E(NOE )=26.933     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1620.409        E(kin)=765.161       temperature=954.267    |
 | Etotal =855.248    grad(E)=66.843     E(BOND)=289.985    E(ANGL)=398.213    |
 | E(IMPR)=93.490     E(VDW )=15.243     E(CDIH)=27.905     E(NOE )=30.411     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1599.720        E(kin)=832.588       temperature=1038.358   |
 | Etotal =767.132    grad(E)=62.237     E(BOND)=252.890    E(ANGL)=373.450    |
 | E(IMPR)=66.257     E(VDW )=14.498     E(CDIH)=37.631     E(NOE )=22.407     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1617.527        E(kin)=800.910       temperature=998.850    |
 | Etotal =816.617    grad(E)=66.627     E(BOND)=256.431    E(ANGL)=405.188    |
 | E(IMPR)=79.066     E(VDW )=15.764     E(CDIH)=31.661     E(NOE )=28.507     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1614.586        E(kin)=855.474       temperature=1066.900   |
 | Etotal =759.112    grad(E)=63.028     E(BOND)=241.637    E(ANGL)=380.069    |
 | E(IMPR)=77.776     E(VDW )=17.433     E(CDIH)=25.437     E(NOE )=16.760     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1615.795        E(kin)=755.702       temperature=942.469    |
 | Etotal =860.093    grad(E)=67.763     E(BOND)=283.296    E(ANGL)=414.857    |
 | E(IMPR)=93.825     E(VDW )=18.697     E(CDIH)=32.984     E(NOE )=16.435     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1613.036        E(kin)=772.992       temperature=964.033    |
 | Etotal =840.043    grad(E)=68.659     E(BOND)=299.294    E(ANGL)=410.979    |
 | E(IMPR)=60.580     E(VDW )=17.331     E(CDIH)=32.545     E(NOE )=19.314     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1600.838        E(kin)=764.374       temperature=953.286    |
 | Etotal =836.464    grad(E)=69.313     E(BOND)=283.657    E(ANGL)=407.895    |
 | E(IMPR)=91.632     E(VDW )=15.844     E(CDIH)=21.715     E(NOE )=15.721     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1591.029        E(kin)=770.188       temperature=960.536    |
 | Etotal =820.841    grad(E)=69.880     E(BOND)=284.223    E(ANGL)=408.518    |
 | E(IMPR)=79.040     E(VDW )=17.208     E(CDIH)=21.669     E(NOE )=10.183     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1598.604        E(kin)=795.407       temperature=991.988    |
 | Etotal =803.197    grad(E)=65.541     E(BOND)=275.076    E(ANGL)=387.161    |
 | E(IMPR)=80.733     E(VDW )=19.136     E(CDIH)=22.265     E(NOE )=18.827     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1601.535        E(kin)=778.106       temperature=970.411    |
 | Etotal =823.429    grad(E)=70.186     E(BOND)=292.853    E(ANGL)=374.409    |
 | E(IMPR)=87.969     E(VDW )=18.771     E(CDIH)=25.607     E(NOE )=23.820     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1637.843        E(kin)=794.328       temperature=990.642    |
 | Etotal =843.515    grad(E)=67.399     E(BOND)=271.699    E(ANGL)=406.878    |
 | E(IMPR)=107.476    E(VDW )=22.511     E(CDIH)=20.755     E(NOE )=14.196     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1627.513        E(kin)=839.209       temperature=1046.614   |
 | Etotal =788.305    grad(E)=64.539     E(BOND)=248.638    E(ANGL)=397.816    |
 | E(IMPR)=78.264     E(VDW )=24.186     E(CDIH)=22.955     E(NOE )=16.445     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1611.106        E(kin)=743.323       temperature=927.032    |
 | Etotal =867.783    grad(E)=68.729     E(BOND)=316.957    E(ANGL)=392.898    |
 | E(IMPR)=107.578    E(VDW )=22.108     E(CDIH)=17.065     E(NOE )=11.177     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1594.984        E(kin)=855.256       temperature=1066.628   |
 | Etotal =739.728    grad(E)=64.524     E(BOND)=286.350    E(ANGL)=315.449    |
 | E(IMPR)=89.901     E(VDW )=18.974     E(CDIH)=15.321     E(NOE )=13.733     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1598.571        E(kin)=800.338       temperature=998.137    |
 | Etotal =798.233    grad(E)=68.539     E(BOND)=292.737    E(ANGL)=361.790    |
 | E(IMPR)=81.059     E(VDW )=16.709     E(CDIH)=27.816     E(NOE )=18.122     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1570.792        E(kin)=780.177       temperature=972.994    |
 | Etotal =790.615    grad(E)=69.001     E(BOND)=300.784    E(ANGL)=373.009    |
 | E(IMPR)=70.860     E(VDW )=15.435     E(CDIH)=17.720     E(NOE )=12.807     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1560.617        E(kin)=811.710       temperature=1012.320   |
 | Etotal =748.907    grad(E)=64.715     E(BOND)=285.339    E(ANGL)=346.638    |
 | E(IMPR)=68.084     E(VDW )=14.811     E(CDIH)=17.663     E(NOE )=16.372     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1581.066        E(kin)=803.254       temperature=1001.774   |
 | Etotal =777.812    grad(E)=64.447     E(BOND)=257.325    E(ANGL)=364.120    |
 | E(IMPR)=95.783     E(VDW )=15.412     E(CDIH)=25.484     E(NOE )=19.688     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1586.402        E(kin)=823.396       temperature=1026.894   |
 | Etotal =763.006    grad(E)=61.999     E(BOND)=240.014    E(ANGL)=366.877    |
 | E(IMPR)=82.753     E(VDW )=14.819     E(CDIH)=37.105     E(NOE )=21.437     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1633.462        E(kin)=755.907       temperature=942.725    |
 | Etotal =877.555    grad(E)=66.652     E(BOND)=289.228    E(ANGL)=402.861    |
 | E(IMPR)=92.816     E(VDW )=14.879     E(CDIH)=52.168     E(NOE )=25.603     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1634.138        E(kin)=858.645       temperature=1070.855   |
 | Etotal =775.493    grad(E)=64.063     E(BOND)=264.350    E(ANGL)=344.627    |
 | E(IMPR)=87.571     E(VDW )=17.092     E(CDIH)=41.250     E(NOE )=20.602     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1644.837        E(kin)=797.655       temperature=994.792    |
 | Etotal =847.181    grad(E)=67.736     E(BOND)=266.109    E(ANGL)=398.066    |
 | E(IMPR)=107.262    E(VDW )=17.524     E(CDIH)=34.205     E(NOE )=24.015     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1612.516        E(kin)=804.235       temperature=1002.997   |
 | Etotal =808.281    grad(E)=66.837     E(BOND)=294.599    E(ANGL)=356.202    |
 | E(IMPR)=103.417    E(VDW )=19.151     E(CDIH)=28.022     E(NOE )=6.890      |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1593.461        E(kin)=782.708       temperature=976.150    |
 | Etotal =810.753    grad(E)=68.438     E(BOND)=306.798    E(ANGL)=376.238    |
 | E(IMPR)=63.818     E(VDW )=20.204     E(CDIH)=33.707     E(NOE )=9.990      |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1595.915        E(kin)=778.803       temperature=971.280    |
 | Etotal =817.112    grad(E)=65.786     E(BOND)=299.747    E(ANGL)=369.239    |
 | E(IMPR)=84.515     E(VDW )=20.720     E(CDIH)=18.658     E(NOE )=24.234     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1589.003        E(kin)=824.756       temperature=1028.590   |
 | Etotal =764.248    grad(E)=64.613     E(BOND)=285.845    E(ANGL)=333.620    |
 | E(IMPR)=71.694     E(VDW )=20.427     E(CDIH)=18.114     E(NOE )=34.548     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1595.883        E(kin)=782.452       temperature=975.831    |
 | Etotal =813.431    grad(E)=68.493     E(BOND)=307.788    E(ANGL)=375.688    |
 | E(IMPR)=72.204     E(VDW )=20.868     E(CDIH)=21.814     E(NOE )=15.069     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1611.967        E(kin)=838.575       temperature=1045.824   |
 | Etotal =773.392    grad(E)=66.082     E(BOND)=268.947    E(ANGL)=379.097    |
 | E(IMPR)=70.514     E(VDW )=21.809     E(CDIH)=18.461     E(NOE )=14.565     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2943.151        E(kin)=793.173       temperature=989.201    |
 | Etotal =2149.979   grad(E)=159.227    E(BOND)=287.619    E(ANGL)=941.347    |
 | E(IMPR)=870.337    E(VDW )=21.939     E(CDIH)=14.084     E(NOE )=14.653     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1856.710        E(kin)=860.125       temperature=1072.701   |
 | Etotal =996.585    grad(E)=110.754    E(BOND)=286.088    E(ANGL)=428.472    |
 | E(IMPR)=219.284    E(VDW )=20.029     E(CDIH)=16.541     E(NOE )=26.171     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1733.984        E(kin)=806.086       temperature=1005.306   |
 | Etotal =927.898    grad(E)=106.350    E(BOND)=262.720    E(ANGL)=445.296    |
 | E(IMPR)=160.158    E(VDW )=17.752     E(CDIH)=16.885     E(NOE )=25.087     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1707.743        E(kin)=779.128       temperature=971.685    |
 | Etotal =928.615    grad(E)=105.315    E(BOND)=271.731    E(ANGL)=392.261    |
 | E(IMPR)=208.407    E(VDW )=16.681     E(CDIH)=21.250     E(NOE )=18.284     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1711.275        E(kin)=848.310       temperature=1057.965   |
 | Etotal =862.965    grad(E)=99.935     E(BOND)=274.745    E(ANGL)=380.268    |
 | E(IMPR)=146.611    E(VDW )=15.305     E(CDIH)=23.400     E(NOE )=22.637     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1711.706        E(kin)=813.368       temperature=1014.388   |
 | Etotal =898.337    grad(E)=100.672    E(BOND)=268.822    E(ANGL)=364.955    |
 | E(IMPR)=190.751    E(VDW )=16.589     E(CDIH)=33.537     E(NOE )=23.684     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1716.861        E(kin)=834.624       temperature=1040.897   |
 | Etotal =882.237    grad(E)=98.729     E(BOND)=308.544    E(ANGL)=373.111    |
 | E(IMPR)=137.943    E(VDW )=16.251     E(CDIH)=23.877     E(NOE )=22.511     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1722.698        E(kin)=854.083       temperature=1065.165   |
 | Etotal =868.616    grad(E)=100.205    E(BOND)=253.570    E(ANGL)=404.230    |
 | E(IMPR)=150.783    E(VDW )=14.692     E(CDIH)=26.857     E(NOE )=18.484     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1739.352        E(kin)=744.866       temperature=928.956    |
 | Etotal =994.486    grad(E)=104.148    E(BOND)=316.590    E(ANGL)=468.955    |
 | E(IMPR)=138.202    E(VDW )=15.730     E(CDIH)=29.068     E(NOE )=25.941     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1703.462        E(kin)=811.440       temperature=1011.982   |
 | Etotal =892.022    grad(E)=94.797     E(BOND)=287.274    E(ANGL)=414.626    |
 | E(IMPR)=116.214    E(VDW )=15.854     E(CDIH)=32.387     E(NOE )=25.668     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1694.785        E(kin)=760.304       temperature=948.209    |
 | Etotal =934.481    grad(E)=96.157     E(BOND)=291.591    E(ANGL)=435.913    |
 | E(IMPR)=138.549    E(VDW )=15.276     E(CDIH)=28.121     E(NOE )=25.031     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1699.312        E(kin)=814.870       temperature=1016.261   |
 | Etotal =884.442    grad(E)=98.398     E(BOND)=290.880    E(ANGL)=416.374    |
 | E(IMPR)=110.696    E(VDW )=14.483     E(CDIH)=28.456     E(NOE )=23.553     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1698.718        E(kin)=772.154       temperature=962.988    |
 | Etotal =926.564    grad(E)=98.733     E(BOND)=293.677    E(ANGL)=435.129    |
 | E(IMPR)=136.642    E(VDW )=13.744     E(CDIH)=26.543     E(NOE )=20.829     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1707.868        E(kin)=790.573       temperature=985.958    |
 | Etotal =917.295    grad(E)=96.827     E(BOND)=334.692    E(ANGL)=409.820    |
 | E(IMPR)=107.750    E(VDW )=13.519     E(CDIH)=35.812     E(NOE )=15.702     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1714.081        E(kin)=757.107       temperature=944.222    |
 | Etotal =956.974    grad(E)=97.781     E(BOND)=324.981    E(ANGL)=424.836    |
 | E(IMPR)=131.431    E(VDW )=13.286     E(CDIH)=41.323     E(NOE )=21.117     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1701.175        E(kin)=832.393       temperature=1038.114   |
 | Etotal =868.782    grad(E)=91.364     E(BOND)=323.748    E(ANGL)=365.318    |
 | E(IMPR)=112.446    E(VDW )=14.613     E(CDIH)=32.243     E(NOE )=20.413     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1714.433        E(kin)=763.715       temperature=952.463    |
 | Etotal =950.718    grad(E)=98.994     E(BOND)=286.296    E(ANGL)=467.296    |
 | E(IMPR)=129.692    E(VDW )=15.401     E(CDIH)=31.818     E(NOE )=20.215     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1714.143        E(kin)=827.498       temperature=1032.009   |
 | Etotal =886.645    grad(E)=94.088     E(BOND)=279.453    E(ANGL)=409.471    |
 | E(IMPR)=136.930    E(VDW )=16.910     E(CDIH)=26.639     E(NOE )=17.241     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1686.378        E(kin)=785.419       temperature=979.531    |
 | Etotal =900.959    grad(E)=96.492     E(BOND)=308.664    E(ANGL)=417.742    |
 | E(IMPR)=113.622    E(VDW )=17.565     E(CDIH)=23.194     E(NOE )=20.172     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1703.184        E(kin)=872.964       temperature=1088.712   |
 | Etotal =830.220    grad(E)=91.995     E(BOND)=249.293    E(ANGL)=399.718    |
 | E(IMPR)=122.521    E(VDW )=17.090     E(CDIH)=20.998     E(NOE )=20.600     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1697.695        E(kin)=780.333       temperature=973.189    |
 | Etotal =917.362    grad(E)=93.496     E(BOND)=317.484    E(ANGL)=416.590    |
 | E(IMPR)=114.690    E(VDW )=17.671     E(CDIH)=24.859     E(NOE )=26.069     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1694.376        E(kin)=786.993       temperature=981.494    |
 | Etotal =907.382    grad(E)=96.583     E(BOND)=268.752    E(ANGL)=478.455    |
 | E(IMPR)=101.305    E(VDW )=15.118     E(CDIH)=21.497     E(NOE )=22.255     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1714.375        E(kin)=812.168       temperature=1012.892   |
 | Etotal =902.206    grad(E)=94.880     E(BOND)=310.469    E(ANGL)=426.331    |
 | E(IMPR)=104.546    E(VDW )=14.735     E(CDIH)=21.246     E(NOE )=24.881     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1697.749        E(kin)=831.892       temperature=1037.489   |
 | Etotal =865.858    grad(E)=95.678     E(BOND)=254.655    E(ANGL)=428.560    |
 | E(IMPR)=128.742    E(VDW )=13.653     E(CDIH)=17.801     E(NOE )=22.447     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1679.582        E(kin)=762.015       temperature=950.343    |
 | Etotal =917.566    grad(E)=94.684     E(BOND)=301.267    E(ANGL)=453.257    |
 | E(IMPR)=113.263    E(VDW )=14.466     E(CDIH)=18.959     E(NOE )=16.354     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1698.010        E(kin)=821.688       temperature=1024.764   |
 | Etotal =876.321    grad(E)=94.274     E(BOND)=241.027    E(ANGL)=455.435    |
 | E(IMPR)=121.655    E(VDW )=13.949     E(CDIH)=25.485     E(NOE )=18.771     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1726.127        E(kin)=813.838       temperature=1014.974   |
 | Etotal =912.289    grad(E)=97.553     E(BOND)=270.798    E(ANGL)=465.450    |
 | E(IMPR)=104.549    E(VDW )=14.491     E(CDIH)=28.206     E(NOE )=28.795     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1699.484        E(kin)=791.347       temperature=986.924    |
 | Etotal =908.137    grad(E)=95.304     E(BOND)=334.046    E(ANGL)=397.874    |
 | E(IMPR)=124.682    E(VDW )=13.613     E(CDIH)=19.997     E(NOE )=17.925     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1682.780        E(kin)=811.442       temperature=1011.986   |
 | Etotal =871.338    grad(E)=95.003     E(BOND)=282.495    E(ANGL)=417.255    |
 | E(IMPR)=126.782    E(VDW )=13.232     E(CDIH)=17.333     E(NOE )=14.241     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1656.190        E(kin)=802.702       temperature=1001.086   |
 | Etotal =853.488    grad(E)=88.905     E(BOND)=289.105    E(ANGL)=385.309    |
 | E(IMPR)=133.114    E(VDW )=12.964     E(CDIH)=21.372     E(NOE )=11.623     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1690.572        E(kin)=762.280       temperature=950.673    |
 | Etotal =928.292    grad(E)=96.240     E(BOND)=321.369    E(ANGL)=422.186    |
 | E(IMPR)=116.161    E(VDW )=12.654     E(CDIH)=29.412     E(NOE )=26.510     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1694.461        E(kin)=810.005       temperature=1010.194   |
 | Etotal =884.456    grad(E)=96.493     E(BOND)=298.320    E(ANGL)=411.833    |
 | E(IMPR)=121.111    E(VDW )=13.935     E(CDIH)=24.567     E(NOE )=14.690     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1697.799        E(kin)=786.750       temperature=981.191    |
 | Etotal =911.049    grad(E)=96.491     E(BOND)=326.558    E(ANGL)=413.216    |
 | E(IMPR)=112.209    E(VDW )=15.352     E(CDIH)=26.089     E(NOE )=17.625     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1707.770        E(kin)=822.935       temperature=1026.320   |
 | Etotal =884.834    grad(E)=95.708     E(BOND)=296.744    E(ANGL)=407.813    |
 | E(IMPR)=119.966    E(VDW )=17.414     E(CDIH)=23.192     E(NOE )=19.706     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1702.569        E(kin)=757.394       temperature=944.579    |
 | Etotal =945.175    grad(E)=94.619     E(BOND)=286.552    E(ANGL)=457.642    |
 | E(IMPR)=135.219    E(VDW )=17.770     E(CDIH)=29.072     E(NOE )=18.919     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1693.741        E(kin)=789.823       temperature=985.023    |
 | Etotal =903.919    grad(E)=95.577     E(BOND)=305.384    E(ANGL)=445.387    |
 | E(IMPR)=94.624     E(VDW )=18.376     E(CDIH)=23.843     E(NOE )=16.305     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1715.359        E(kin)=770.620       temperature=961.074    |
 | Etotal =944.739    grad(E)=100.437    E(BOND)=288.466    E(ANGL)=452.923    |
 | E(IMPR)=139.086    E(VDW )=18.661     E(CDIH)=21.659     E(NOE )=23.945     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1713.606        E(kin)=768.075       temperature=957.900    |
 | Etotal =945.531    grad(E)=101.152    E(BOND)=331.815    E(ANGL)=410.497    |
 | E(IMPR)=126.416    E(VDW )=19.527     E(CDIH)=29.658     E(NOE )=27.618     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1721.360        E(kin)=793.815       temperature=990.003    |
 | Etotal =927.545    grad(E)=99.901     E(BOND)=296.237    E(ANGL)=436.245    |
 | E(IMPR)=125.994    E(VDW )=20.680     E(CDIH)=37.987     E(NOE )=10.402     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1727.754        E(kin)=830.790       temperature=1036.115   |
 | Etotal =896.964    grad(E)=101.501    E(BOND)=276.596    E(ANGL)=421.203    |
 | E(IMPR)=127.963    E(VDW )=19.975     E(CDIH)=37.037     E(NOE )=14.190     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1730.521        E(kin)=834.131       temperature=1040.282   |
 | Etotal =896.390    grad(E)=98.365     E(BOND)=286.361    E(ANGL)=414.355    |
 | E(IMPR)=126.617    E(VDW )=19.856     E(CDIH)=34.786     E(NOE )=14.414     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1733.326        E(kin)=800.417       temperature=998.236    |
 | Etotal =932.910    grad(E)=102.791    E(BOND)=303.438    E(ANGL)=428.111    |
 | E(IMPR)=122.943    E(VDW )=19.866     E(CDIH)=32.436     E(NOE )=26.115     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1753.904        E(kin)=772.952       temperature=963.983    |
 | Etotal =980.952    grad(E)=101.738    E(BOND)=327.687    E(ANGL)=456.681    |
 | E(IMPR)=120.356    E(VDW )=19.957     E(CDIH)=33.513     E(NOE )=22.758     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1733.979        E(kin)=771.880       temperature=962.646    |
 | Etotal =962.099    grad(E)=104.127    E(BOND)=325.011    E(ANGL)=440.750    |
 | E(IMPR)=133.660    E(VDW )=18.722     E(CDIH)=23.555     E(NOE )=20.401     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1720.946        E(kin)=826.279       temperature=1030.490   |
 | Etotal =894.667    grad(E)=98.255     E(BOND)=317.485    E(ANGL)=383.806    |
 | E(IMPR)=136.196    E(VDW )=18.941     E(CDIH)=23.036     E(NOE )=15.204     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1715.692        E(kin)=827.444       temperature=1031.942   |
 | Etotal =888.248    grad(E)=98.508     E(BOND)=305.806    E(ANGL)=408.935    |
 | E(IMPR)=114.476    E(VDW )=19.859     E(CDIH)=25.225     E(NOE )=13.947     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1717.066        E(kin)=801.941       temperature=1000.136   |
 | Etotal =915.125    grad(E)=98.918     E(BOND)=319.606    E(ANGL)=427.293    |
 | E(IMPR)=112.300    E(VDW )=19.159     E(CDIH)=20.541     E(NOE )=16.227     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1708.117        E(kin)=821.553       temperature=1024.596   |
 | Etotal =886.564    grad(E)=96.220     E(BOND)=283.064    E(ANGL)=433.794    |
 | E(IMPR)=115.542    E(VDW )=17.837     E(CDIH)=17.703     E(NOE )=18.625     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1702.095        E(kin)=824.169       temperature=1027.858   |
 | Etotal =877.926    grad(E)=95.328     E(BOND)=291.031    E(ANGL)=403.126    |
 | E(IMPR)=126.826    E(VDW )=17.728     E(CDIH)=17.439     E(NOE )=21.777     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1712.199        E(kin)=820.460       temperature=1023.233   |
 | Etotal =891.739    grad(E)=98.137     E(BOND)=300.200    E(ANGL)=435.959    |
 | E(IMPR)=100.331    E(VDW )=20.066     E(CDIH)=15.113     E(NOE )=20.071     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1705.483        E(kin)=802.515       temperature=1000.853   |
 | Etotal =902.968    grad(E)=101.705    E(BOND)=349.956    E(ANGL)=383.961    |
 | E(IMPR)=116.787    E(VDW )=18.898     E(CDIH)=16.944     E(NOE )=16.422     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1698.258        E(kin)=841.148       temperature=1049.033   |
 | Etotal =857.110    grad(E)=93.335     E(BOND)=252.356    E(ANGL)=446.884    |
 | E(IMPR)=104.967    E(VDW )=17.869     E(CDIH)=21.839     E(NOE )=13.194     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1712.918        E(kin)=762.127       temperature=950.483    |
 | Etotal =950.790    grad(E)=99.577     E(BOND)=323.260    E(ANGL)=425.440    |
 | E(IMPR)=134.745    E(VDW )=17.817     E(CDIH)=21.236     E(NOE )=28.292     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1711.903        E(kin)=797.952       temperature=995.162    |
 | Etotal =913.951    grad(E)=99.962     E(BOND)=289.841    E(ANGL)=465.355    |
 | E(IMPR)=104.132    E(VDW )=18.092     E(CDIH)=19.495     E(NOE )=17.035     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1719.052        E(kin)=839.165       temperature=1046.560   |
 | Etotal =879.887    grad(E)=98.842     E(BOND)=254.177    E(ANGL)=484.609    |
 | E(IMPR)=88.151     E(VDW )=17.241     E(CDIH)=15.416     E(NOE )=20.293     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1699.357        E(kin)=832.622       temperature=1038.400   |
 | Etotal =866.736    grad(E)=96.492     E(BOND)=292.514    E(ANGL)=421.533    |
 | E(IMPR)=105.209    E(VDW )=16.860     E(CDIH)=14.843     E(NOE )=15.776     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1716.256        E(kin)=747.891       temperature=932.729    |
 | Etotal =968.365    grad(E)=98.856     E(BOND)=391.303    E(ANGL)=415.455    |
 | E(IMPR)=100.412    E(VDW )=15.641     E(CDIH)=25.894     E(NOE )=19.661     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1698.731        E(kin)=770.840       temperature=961.349    |
 | Etotal =927.890    grad(E)=96.601     E(BOND)=313.538    E(ANGL)=440.220    |
 | E(IMPR)=113.553    E(VDW )=15.678     E(CDIH)=23.762     E(NOE )=21.140     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1712.671        E(kin)=808.186       temperature=1007.925   |
 | Etotal =904.485    grad(E)=101.115    E(BOND)=311.290    E(ANGL)=423.210    |
 | E(IMPR)=115.641    E(VDW )=16.323     E(CDIH)=27.275     E(NOE )=10.744     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1696.478        E(kin)=790.996       temperature=986.486    |
 | Etotal =905.482    grad(E)=97.658     E(BOND)=312.185    E(ANGL)=430.576    |
 | E(IMPR)=104.508    E(VDW )=16.277     E(CDIH)=23.775     E(NOE )=18.161     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1701.208        E(kin)=777.559       temperature=969.729    |
 | Etotal =923.649    grad(E)=97.112     E(BOND)=326.582    E(ANGL)=418.503    |
 | E(IMPR)=119.539    E(VDW )=17.443     E(CDIH)=23.102     E(NOE )=18.480     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1717.029        E(kin)=793.716       temperature=989.878    |
 | Etotal =923.314    grad(E)=100.240    E(BOND)=333.389    E(ANGL)=414.377    |
 | E(IMPR)=108.615    E(VDW )=17.489     E(CDIH)=23.125     E(NOE )=26.318     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1707.685        E(kin)=862.717       temperature=1075.932   |
 | Etotal =844.968    grad(E)=94.268     E(BOND)=268.301    E(ANGL)=390.014    |
 | E(IMPR)=123.727    E(VDW )=15.759     E(CDIH)=21.889     E(NOE )=25.278     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1716.399        E(kin)=827.426       temperature=1031.920   |
 | Etotal =888.974    grad(E)=99.825     E(BOND)=280.133    E(ANGL)=407.009    |
 | E(IMPR)=142.046    E(VDW )=15.775     E(CDIH)=26.177     E(NOE )=17.834     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1724.428        E(kin)=788.113       temperature=982.891    |
 | Etotal =936.315    grad(E)=109.113    E(BOND)=304.858    E(ANGL)=433.763    |
 | E(IMPR)=143.194    E(VDW )=16.794     E(CDIH)=19.791     E(NOE )=17.915     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1711.787        E(kin)=812.438       temperature=1013.227   |
 | Etotal =899.349    grad(E)=99.058     E(BOND)=300.255    E(ANGL)=406.946    |
 | E(IMPR)=131.563    E(VDW )=17.075     E(CDIH)=28.913     E(NOE )=14.597     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1725.273        E(kin)=817.118       temperature=1019.065   |
 | Etotal =908.154    grad(E)=99.804     E(BOND)=277.745    E(ANGL)=449.817    |
 | E(IMPR)=126.329    E(VDW )=15.935     E(CDIH)=20.948     E(NOE )=17.382     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1716.703        E(kin)=790.768       temperature=986.202    |
 | Etotal =925.935    grad(E)=103.016    E(BOND)=331.636    E(ANGL)=417.784    |
 | E(IMPR)=127.564    E(VDW )=15.520     E(CDIH)=11.545     E(NOE )=21.887     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1703.895        E(kin)=794.869       temperature=991.317    |
 | Etotal =909.025    grad(E)=101.621    E(BOND)=269.183    E(ANGL)=448.643    |
 | E(IMPR)=135.720    E(VDW )=17.306     E(CDIH)=12.490     E(NOE )=25.683     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1724.892        E(kin)=807.675       temperature=1007.288   |
 | Etotal =917.216    grad(E)=105.756    E(BOND)=292.873    E(ANGL)=431.050    |
 | E(IMPR)=137.870    E(VDW )=17.652     E(CDIH)=19.139     E(NOE )=18.631     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1737.300        E(kin)=804.341       temperature=1003.130   |
 | Etotal =932.959    grad(E)=101.447    E(BOND)=294.935    E(ANGL)=444.918    |
 | E(IMPR)=126.040    E(VDW )=17.008     E(CDIH)=24.160     E(NOE )=25.898     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1714.574        E(kin)=843.550       temperature=1052.029   |
 | Etotal =871.025    grad(E)=101.866    E(BOND)=329.916    E(ANGL)=381.094    |
 | E(IMPR)=104.487    E(VDW )=16.409     E(CDIH)=16.768     E(NOE )=22.350     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1735.945        E(kin)=772.481       temperature=963.396    |
 | Etotal =963.464    grad(E)=107.264    E(BOND)=337.413    E(ANGL)=445.685    |
 | E(IMPR)=124.498    E(VDW )=16.417     E(CDIH)=17.883     E(NOE )=21.566     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1724.655        E(kin)=763.176       temperature=951.791    |
 | Etotal =961.479    grad(E)=106.082    E(BOND)=324.562    E(ANGL)=450.581    |
 | E(IMPR)=126.864    E(VDW )=16.056     E(CDIH)=21.014     E(NOE )=22.402     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1735.139        E(kin)=810.211       temperature=1010.451   |
 | Etotal =924.928    grad(E)=101.534    E(BOND)=301.670    E(ANGL)=452.712    |
 | E(IMPR)=102.149    E(VDW )=15.159     E(CDIH)=18.545     E(NOE )=34.691     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1705.073        E(kin)=807.054       temperature=1006.514   |
 | Etotal =898.018    grad(E)=101.063    E(BOND)=280.352    E(ANGL)=459.832    |
 | E(IMPR)=106.823    E(VDW )=16.799     E(CDIH)=16.230     E(NOE )=17.983     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1709.533        E(kin)=783.428       temperature=977.048    |
 | Etotal =926.105    grad(E)=103.440    E(BOND)=339.390    E(ANGL)=410.896    |
 | E(IMPR)=118.469    E(VDW )=16.024     E(CDIH)=14.224     E(NOE )=27.102     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1706.866        E(kin)=799.278       temperature=996.815    |
 | Etotal =907.588    grad(E)=101.203    E(BOND)=254.270    E(ANGL)=487.534    |
 | E(IMPR)=106.176    E(VDW )=15.840     E(CDIH)=12.655     E(NOE )=31.113     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1706.227        E(kin)=777.314       temperature=969.423    |
 | Etotal =928.913    grad(E)=99.747     E(BOND)=339.150    E(ANGL)=444.248    |
 | E(IMPR)=86.190     E(VDW )=15.307     E(CDIH)=11.211     E(NOE )=32.808     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1701.672        E(kin)=799.632       temperature=997.257    |
 | Etotal =902.040    grad(E)=97.193     E(BOND)=278.364    E(ANGL)=479.773    |
 | E(IMPR)=92.542     E(VDW )=15.907     E(CDIH)=10.319     E(NOE )=25.135     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1713.098        E(kin)=792.136       temperature=987.908    |
 | Etotal =920.963    grad(E)=99.863     E(BOND)=290.425    E(ANGL)=451.149    |
 | E(IMPR)=126.507    E(VDW )=14.080     E(CDIH)=17.433     E(NOE )=21.368     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1691.453        E(kin)=801.356       temperature=999.407    |
 | Etotal =890.097    grad(E)=96.199     E(BOND)=295.356    E(ANGL)=423.826    |
 | E(IMPR)=111.050    E(VDW )=13.190     E(CDIH)=17.695     E(NOE )=28.980     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1692.861        E(kin)=797.120       temperature=994.124    |
 | Etotal =895.741    grad(E)=97.664     E(BOND)=286.664    E(ANGL)=435.983    |
 | E(IMPR)=120.159    E(VDW )=13.442     E(CDIH)=18.948     E(NOE )=20.545     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1701.864        E(kin)=819.686       temperature=1022.267   |
 | Etotal =882.179    grad(E)=98.164     E(BOND)=315.177    E(ANGL)=415.638    |
 | E(IMPR)=99.163     E(VDW )=13.726     E(CDIH)=16.035     E(NOE )=22.439     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1710.293        E(kin)=771.678       temperature=962.394    |
 | Etotal =938.615    grad(E)=102.410    E(BOND)=320.110    E(ANGL)=447.650    |
 | E(IMPR)=114.753    E(VDW )=13.590     E(CDIH)=17.402     E(NOE )=25.112     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1730.492        E(kin)=835.497       temperature=1041.985   |
 | Etotal =894.995    grad(E)=97.559     E(BOND)=291.234    E(ANGL)=408.578    |
 | E(IMPR)=134.097    E(VDW )=15.019     E(CDIH)=19.594     E(NOE )=26.473     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1721.854        E(kin)=874.688       temperature=1090.862   |
 | Etotal =847.167    grad(E)=95.989     E(BOND)=284.468    E(ANGL)=385.952    |
 | E(IMPR)=114.234    E(VDW )=15.178     E(CDIH)=22.674     E(NOE )=24.660     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1722.375        E(kin)=848.953       temperature=1058.767   |
 | Etotal =873.422    grad(E)=95.673     E(BOND)=258.776    E(ANGL)=444.641    |
 | E(IMPR)=111.129    E(VDW )=14.684     E(CDIH)=27.026     E(NOE )=17.167     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1707.628        E(kin)=834.630       temperature=1040.905   |
 | Etotal =872.998    grad(E)=98.645     E(BOND)=283.841    E(ANGL)=421.637    |
 | E(IMPR)=104.490    E(VDW )=12.733     E(CDIH)=22.016     E(NOE )=28.282     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1721.461        E(kin)=783.240       temperature=976.814    |
 | Etotal =938.221    grad(E)=101.420    E(BOND)=322.315    E(ANGL)=431.499    |
 | E(IMPR)=125.859    E(VDW )=12.303     E(CDIH)=16.245     E(NOE )=30.000     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1716.547        E(kin)=796.566       temperature=993.433    |
 | Etotal =919.982    grad(E)=105.825    E(BOND)=289.081    E(ANGL)=465.085    |
 | E(IMPR)=111.362    E(VDW )=13.518     E(CDIH)=17.706     E(NOE )=23.231     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1728.565        E(kin)=764.633       temperature=953.608    |
 | Etotal =963.931    grad(E)=102.288    E(BOND)=357.427    E(ANGL)=444.546    |
 | E(IMPR)=100.037    E(VDW )=14.304     E(CDIH)=11.877     E(NOE )=35.740     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1734.612        E(kin)=747.319       temperature=932.015    |
 | Etotal =987.293    grad(E)=105.391    E(BOND)=327.648    E(ANGL)=465.286    |
 | E(IMPR)=132.786    E(VDW )=14.238     E(CDIH)=12.978     E(NOE )=34.359     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1733.192        E(kin)=789.524       temperature=984.651    |
 | Etotal =943.668    grad(E)=104.523    E(BOND)=330.278    E(ANGL)=420.597    |
 | E(IMPR)=142.576    E(VDW )=14.637     E(CDIH)=10.494     E(NOE )=25.086     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1703.068        E(kin)=825.400       temperature=1029.393   |
 | Etotal =877.668    grad(E)=96.422     E(BOND)=327.071    E(ANGL)=393.571    |
 | E(IMPR)=99.795     E(VDW )=14.746     E(CDIH)=18.940     E(NOE )=23.546     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1701.161        E(kin)=812.742       temperature=1013.607   |
 | Etotal =888.419    grad(E)=96.853     E(BOND)=341.145    E(ANGL)=389.398    |
 | E(IMPR)=97.574     E(VDW )=15.787     E(CDIH)=24.526     E(NOE )=19.989     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1723.226        E(kin)=798.720       temperature=996.120    |
 | Etotal =924.506    grad(E)=100.067    E(BOND)=305.253    E(ANGL)=464.003    |
 | E(IMPR)=96.455     E(VDW )=15.680     E(CDIH)=19.520     E(NOE )=23.594     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1712.665        E(kin)=828.685       temperature=1033.491   |
 | Etotal =883.980    grad(E)=99.719     E(BOND)=312.648    E(ANGL)=393.203    |
 | E(IMPR)=114.033    E(VDW )=15.068     E(CDIH)=19.497     E(NOE )=29.532     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1731.190        E(kin)=821.065       temperature=1023.986   |
 | Etotal =910.125    grad(E)=99.760     E(BOND)=328.905    E(ANGL)=431.813    |
 | E(IMPR)=99.337     E(VDW )=15.599     E(CDIH)=17.614     E(NOE )=16.857     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1724.004        E(kin)=757.728       temperature=944.997    |
 | Etotal =966.275    grad(E)=103.117    E(BOND)=343.915    E(ANGL)=420.613    |
 | E(IMPR)=137.810    E(VDW )=14.553     E(CDIH)=16.755     E(NOE )=32.629     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1697.285        E(kin)=793.059       temperature=989.059    |
 | Etotal =904.226    grad(E)=98.963     E(BOND)=326.201    E(ANGL)=418.528    |
 | E(IMPR)=103.215    E(VDW )=15.853     E(CDIH)=22.754     E(NOE )=17.675     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1698.128        E(kin)=816.613       temperature=1018.434   |
 | Etotal =881.515    grad(E)=98.924     E(BOND)=329.431    E(ANGL)=400.159    |
 | E(IMPR)=94.527     E(VDW )=15.351     E(CDIH)=27.575     E(NOE )=14.471     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1736.695        E(kin)=800.356       temperature=998.160    |
 | Etotal =936.339    grad(E)=102.343    E(BOND)=306.800    E(ANGL)=467.149    |
 | E(IMPR)=99.541     E(VDW )=14.950     E(CDIH)=27.967     E(NOE )=19.933     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1735.107        E(kin)=776.178       temperature=968.006    |
 | Etotal =958.929    grad(E)=101.485    E(BOND)=316.596    E(ANGL)=467.678    |
 | E(IMPR)=116.612    E(VDW )=14.938     E(CDIH)=28.874     E(NOE )=14.230     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1709.785        E(kin)=767.430       temperature=957.097    |
 | Etotal =942.355    grad(E)=104.673    E(BOND)=306.038    E(ANGL)=465.407    |
 | E(IMPR)=114.143    E(VDW )=15.726     E(CDIH)=22.958     E(NOE )=18.084     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1707.938        E(kin)=824.822       temperature=1028.672   |
 | Etotal =883.116    grad(E)=101.268    E(BOND)=272.066    E(ANGL)=427.175    |
 | E(IMPR)=130.312    E(VDW )=15.632     E(CDIH)=18.341     E(NOE )=19.590     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1723.553        E(kin)=803.291       temperature=1001.821   |
 | Etotal =920.262    grad(E)=103.879    E(BOND)=328.047    E(ANGL)=448.431    |
 | E(IMPR)=92.475     E(VDW )=15.696     E(CDIH)=15.836     E(NOE )=19.778     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1711.931        E(kin)=803.114       temperature=1001.600   |
 | Etotal =908.816    grad(E)=101.266    E(BOND)=345.387    E(ANGL)=393.442    |
 | E(IMPR)=125.084    E(VDW )=16.267     E(CDIH)=15.565     E(NOE )=13.072     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1709.339        E(kin)=776.564       temperature=968.488    |
 | Etotal =932.775    grad(E)=102.904    E(BOND)=335.493    E(ANGL)=426.163    |
 | E(IMPR)=115.820    E(VDW )=16.296     E(CDIH)=19.127     E(NOE )=19.876     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1711.263        E(kin)=784.850       temperature=978.822    |
 | Etotal =926.413    grad(E)=101.415    E(BOND)=298.851    E(ANGL)=451.325    |
 | E(IMPR)=112.632    E(VDW )=17.888     E(CDIH)=21.707     E(NOE )=24.011     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1721.611        E(kin)=795.990       temperature=992.715    |
 | Etotal =925.620    grad(E)=102.494    E(BOND)=304.368    E(ANGL)=455.687    |
 | E(IMPR)=107.399    E(VDW )=18.576     E(CDIH)=21.646     E(NOE )=17.944     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1736.503        E(kin)=779.328       temperature=971.934    |
 | Etotal =957.175    grad(E)=103.595    E(BOND)=277.484    E(ANGL)=484.694    |
 | E(IMPR)=140.528    E(VDW )=19.428     E(CDIH)=23.443     E(NOE )=11.599     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1732.333        E(kin)=769.435       temperature=959.597    |
 | Etotal =962.898    grad(E)=106.518    E(BOND)=334.792    E(ANGL)=438.888    |
 | E(IMPR)=128.941    E(VDW )=19.406     E(CDIH)=16.220     E(NOE )=24.651     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1706.868        E(kin)=830.773       temperature=1036.094   |
 | Etotal =876.095    grad(E)=99.887     E(BOND)=308.085    E(ANGL)=407.302    |
 | E(IMPR)=97.855     E(VDW )=20.618     E(CDIH)=22.349     E(NOE )=19.885     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1724.213        E(kin)=840.099       temperature=1047.725   |
 | Etotal =884.115    grad(E)=98.707     E(BOND)=304.595    E(ANGL)=409.325    |
 | E(IMPR)=116.453    E(VDW )=21.261     E(CDIH)=15.163     E(NOE )=17.318     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1716.238        E(kin)=815.793       temperature=1017.411   |
 | Etotal =900.446    grad(E)=97.966     E(BOND)=330.750    E(ANGL)=399.728    |
 | E(IMPR)=109.785    E(VDW )=20.817     E(CDIH)=18.846     E(NOE )=20.520     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1717.935        E(kin)=811.069       temperature=1011.521   |
 | Etotal =906.865    grad(E)=103.290    E(BOND)=334.100    E(ANGL)=424.288    |
 | E(IMPR)=92.241     E(VDW )=19.990     E(CDIH)=17.815     E(NOE )=18.431     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1705.434        E(kin)=800.280       temperature=998.065    |
 | Etotal =905.154    grad(E)=99.893     E(BOND)=324.026    E(ANGL)=409.505    |
 | E(IMPR)=116.968    E(VDW )=20.223     E(CDIH)=19.509     E(NOE )=14.924     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1708.475        E(kin)=817.388       temperature=1019.402   |
 | Etotal =891.087    grad(E)=99.998     E(BOND)=314.354    E(ANGL)=420.411    |
 | E(IMPR)=96.711     E(VDW )=20.876     E(CDIH)=19.484     E(NOE )=19.250     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1724.067        E(kin)=825.190       temperature=1029.132   |
 | Etotal =898.877    grad(E)=100.789    E(BOND)=306.567    E(ANGL)=415.151    |
 | E(IMPR)=110.520    E(VDW )=22.035     E(CDIH)=22.962     E(NOE )=21.641     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1715.444        E(kin)=794.272       temperature=990.572    |
 | Etotal =921.172    grad(E)=100.870    E(BOND)=332.023    E(ANGL)=416.306    |
 | E(IMPR)=104.898    E(VDW )=20.414     E(CDIH)=25.031     E(NOE )=22.499     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1716.565        E(kin)=792.523       temperature=988.391    |
 | Etotal =924.041    grad(E)=100.603    E(BOND)=320.785    E(ANGL)=437.034    |
 | E(IMPR)=101.942    E(VDW )=19.578     E(CDIH)=20.975     E(NOE )=23.728     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1721.436        E(kin)=764.763       temperature=953.770    |
 | Etotal =956.673    grad(E)=103.243    E(BOND)=359.379    E(ANGL)=426.364    |
 | E(IMPR)=98.263     E(VDW )=18.518     E(CDIH)=16.611     E(NOE )=37.538     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1719.403        E(kin)=790.829       temperature=986.278    |
 | Etotal =928.574    grad(E)=101.022    E(BOND)=285.294    E(ANGL)=453.491    |
 | E(IMPR)=125.235    E(VDW )=17.772     E(CDIH)=20.120     E(NOE )=26.662     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1725.128        E(kin)=791.751       temperature=987.428    |
 | Etotal =933.376    grad(E)=100.963    E(BOND)=317.329    E(ANGL)=426.558    |
 | E(IMPR)=122.254    E(VDW )=17.846     E(CDIH)=26.727     E(NOE )=22.663     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1742.217        E(kin)=772.455       temperature=963.364    |
 | Etotal =969.761    grad(E)=101.608    E(BOND)=288.232    E(ANGL)=501.775    |
 | E(IMPR)=117.939    E(VDW )=18.436     E(CDIH)=22.770     E(NOE )=20.610     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1723.429        E(kin)=817.426       temperature=1019.449   |
 | Etotal =906.003    grad(E)=97.193     E(BOND)=316.459    E(ANGL)=413.693    |
 | E(IMPR)=118.264    E(VDW )=19.361     E(CDIH)=24.324     E(NOE )=13.902     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1718.494        E(kin)=790.730       temperature=986.155    |
 | Etotal =927.765    grad(E)=100.173    E(BOND)=333.203    E(ANGL)=416.427    |
 | E(IMPR)=113.290    E(VDW )=18.989     E(CDIH)=13.578     E(NOE )=32.277     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1724.082        E(kin)=810.460       temperature=1010.761   |
 | Etotal =913.622    grad(E)=102.588    E(BOND)=321.474    E(ANGL)=443.138    |
 | E(IMPR)=96.549     E(VDW )=19.376     E(CDIH)=16.135     E(NOE )=16.950     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1698.107        E(kin)=864.400       temperature=1078.032   |
 | Etotal =833.707    grad(E)=95.961     E(BOND)=305.777    E(ANGL)=395.357    |
 | E(IMPR)=74.622     E(VDW )=19.133     E(CDIH)=18.317     E(NOE )=20.502     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1710.628        E(kin)=778.562       temperature=970.979    |
 | Etotal =932.066    grad(E)=107.352    E(BOND)=335.603    E(ANGL)=446.370    |
 | E(IMPR)=95.433     E(VDW )=18.480     E(CDIH)=13.327     E(NOE )=22.852     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1709.934        E(kin)=817.646       temperature=1019.723   |
 | Etotal =892.288    grad(E)=101.417    E(BOND)=307.854    E(ANGL)=411.868    |
 | E(IMPR)=101.615    E(VDW )=19.267     E(CDIH)=14.142     E(NOE )=37.542     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1707.147        E(kin)=850.163       temperature=1060.277   |
 | Etotal =856.984    grad(E)=99.970     E(BOND)=304.368    E(ANGL)=379.115    |
 | E(IMPR)=120.887    E(VDW )=20.053     E(CDIH)=14.838     E(NOE )=17.724     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1731.956        E(kin)=795.185       temperature=991.710    |
 | Etotal =936.771    grad(E)=104.818    E(BOND)=326.551    E(ANGL)=434.320    |
 | E(IMPR)=114.655    E(VDW )=20.185     E(CDIH)=15.672     E(NOE )=25.388     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2389.758        E(kin)=788.235       temperature=983.043    |
 | Etotal =1601.523   grad(E)=114.904    E(BOND)=342.147    E(ANGL)=419.941    |
 | E(IMPR)=125.830    E(VDW )=14.926     E(CDIH)=674.651    E(NOE )=24.029     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1594.098        E(kin)=817.406       temperature=1019.423   |
 | Etotal =776.693    grad(E)=80.445     E(BOND)=224.103    E(ANGL)=326.644    |
 | E(IMPR)=85.628     E(VDW )=11.354     E(CDIH)=56.715     E(NOE )=72.248     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.07308     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1597.916        E(kin)=817.406       temperature=1019.423   |
 | Etotal =780.510    grad(E)=80.447     E(BOND)=224.103    E(ANGL)=326.644    |
 | E(IMPR)=85.628     E(VDW )=15.172     E(CDIH)=56.715     E(NOE )=72.248     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1508.056        E(kin)=722.488       temperature=901.048    |
 | Etotal =785.567    grad(E)=79.043     E(BOND)=229.520    E(ANGL)=384.872    |
 | E(IMPR)=91.480     E(VDW )=15.963     E(CDIH)=26.170     E(NOE )=37.562     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00116     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1513.459        E(kin)=722.488       temperature=901.048    |
 | Etotal =790.970    grad(E)=79.048     E(BOND)=229.520    E(ANGL)=384.872    |
 | E(IMPR)=91.480     E(VDW )=21.367     E(CDIH)=26.170     E(NOE )=37.562     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1446.527        E(kin)=660.896       temperature=824.234    |
 | Etotal =785.630    grad(E)=87.423     E(BOND)=233.668    E(ANGL)=359.815    |
 | E(IMPR)=97.149     E(VDW )=14.687     E(CDIH)=28.986     E(NOE )=51.326     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969687     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1451.231        E(kin)=660.896       temperature=824.234    |
 | Etotal =790.335    grad(E)=87.426     E(BOND)=233.668    E(ANGL)=359.815    |
 | E(IMPR)=97.149     E(VDW )=19.392     E(CDIH)=28.986     E(NOE )=51.326     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1387.509        E(kin)=678.171       temperature=845.777    |
 | Etotal =709.339    grad(E)=81.435     E(BOND)=206.775    E(ANGL)=292.571    |
 | E(IMPR)=83.241     E(VDW )=26.008     E(CDIH)=52.807     E(NOE )=47.936     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05722     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1396.321        E(kin)=678.171       temperature=845.777    |
 | Etotal =718.151    grad(E)=81.437     E(BOND)=206.775    E(ANGL)=292.571    |
 | E(IMPR)=83.241     E(VDW )=34.820     E(CDIH)=52.807     E(NOE )=47.936     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1295.454        E(kin)=612.223       temperature=763.530    |
 | Etotal =683.231    grad(E)=85.507     E(BOND)=199.091    E(ANGL)=286.357    |
 | E(IMPR)=100.659    E(VDW )=26.391     E(CDIH)=21.673     E(NOE )=49.060     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01804     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1303.971        E(kin)=612.223       temperature=763.530    |
 | Etotal =691.748    grad(E)=85.513     E(BOND)=199.091    E(ANGL)=286.357    |
 | E(IMPR)=100.659    E(VDW )=34.908     E(CDIH)=21.673     E(NOE )=49.060     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1253.962        E(kin)=562.168       temperature=701.105    |
 | Etotal =691.793    grad(E)=80.724     E(BOND)=206.637    E(ANGL)=303.667    |
 | E(IMPR)=58.165     E(VDW )=25.193     E(CDIH)=33.136     E(NOE )=64.994     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00158     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1261.484        E(kin)=562.168       temperature=701.105    |
 | Etotal =699.316    grad(E)=80.735     E(BOND)=206.637    E(ANGL)=303.667    |
 | E(IMPR)=58.165     E(VDW )=32.716     E(CDIH)=33.136     E(NOE )=64.994     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1160.304        E(kin)=545.823       temperature=680.721    |
 | Etotal =614.481    grad(E)=78.028     E(BOND)=205.504    E(ANGL)=243.563    |
 | E(IMPR)=69.233     E(VDW )=16.553     E(CDIH)=19.729     E(NOE )=59.899     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04726     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1164.149        E(kin)=545.823       temperature=680.721    |
 | Etotal =618.326    grad(E)=78.032     E(BOND)=205.504    E(ANGL)=243.563    |
 | E(IMPR)=69.233     E(VDW )=20.398     E(CDIH)=19.729     E(NOE )=59.899     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1082.622        E(kin)=486.624       temperature=606.891    |
 | Etotal =595.997    grad(E)=75.429     E(BOND)=180.633    E(ANGL)=257.692    |
 | E(IMPR)=56.912     E(VDW )=21.070     E(CDIH)=14.854     E(NOE )=64.837     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01148     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1088.004        E(kin)=486.624       temperature=606.891    |
 | Etotal =601.379    grad(E)=75.436     E(BOND)=180.633    E(ANGL)=257.692    |
 | E(IMPR)=56.912     E(VDW )=26.452     E(CDIH)=14.854     E(NOE )=64.837     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1006.948        E(kin)=439.751       temperature=548.433    |
 | Etotal =567.197    grad(E)=73.193     E(BOND)=172.436    E(ANGL)=216.176    |
 | E(IMPR)=76.125     E(VDW )=32.842     E(CDIH)=10.234     E(NOE )=59.384     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997151     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1015.403        E(kin)=439.751       temperature=548.433    |
 | Etotal =575.652    grad(E)=73.214     E(BOND)=172.436    E(ANGL)=216.176    |
 | E(IMPR)=76.125     E(VDW )=41.296     E(CDIH)=10.234     E(NOE )=59.384     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=940.452         E(kin)=427.474       temperature=533.122    |
 | Etotal =512.977    grad(E)=69.367     E(BOND)=143.963    E(ANGL)=213.985    |
 | E(IMPR)=65.291     E(VDW )=28.976     E(CDIH)=27.686     E(NOE )=33.076     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06624     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=946.272         E(kin)=427.474       temperature=533.122    |
 | Etotal =518.798    grad(E)=69.361     E(BOND)=143.963    E(ANGL)=213.985    |
 | E(IMPR)=65.291     E(VDW )=34.797     E(CDIH)=27.686     E(NOE )=33.076     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=849.666         E(kin)=397.445       temperature=495.672    |
 | Etotal =452.221    grad(E)=62.586     E(BOND)=127.888    E(ANGL)=184.264    |
 | E(IMPR)=52.715     E(VDW )=28.914     E(CDIH)=16.552     E(NOE )=41.887     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.10149     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=855.619         E(kin)=397.445       temperature=495.672    |
 | Etotal =458.173    grad(E)=62.601     E(BOND)=127.888    E(ANGL)=184.264    |
 | E(IMPR)=52.715     E(VDW )=34.867     E(CDIH)=16.552     E(NOE )=41.887     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=772.869         E(kin)=334.522       temperature=417.197    |
 | Etotal =438.347    grad(E)=61.766     E(BOND)=120.361    E(ANGL)=167.538    |
 | E(IMPR)=43.630     E(VDW )=27.818     E(CDIH)=17.383     E(NOE )=61.617     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04299     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=777.796         E(kin)=334.522       temperature=417.197    |
 | Etotal =443.274    grad(E)=61.812     E(BOND)=120.361    E(ANGL)=167.538    |
 | E(IMPR)=43.630     E(VDW )=32.745     E(CDIH)=17.383     E(NOE )=61.617     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=691.897         E(kin)=269.888       temperature=336.590    |
 | Etotal =422.009    grad(E)=62.622     E(BOND)=119.458    E(ANGL)=150.952    |
 | E(IMPR)=46.399     E(VDW )=18.745     E(CDIH)=25.693     E(NOE )=60.761     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.961685     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=693.420         E(kin)=269.888       temperature=336.590    |
 | Etotal =423.532    grad(E)=62.635     E(BOND)=119.458    E(ANGL)=150.952    |
 | E(IMPR)=46.399     E(VDW )=20.269     E(CDIH)=25.693     E(NOE )=60.761     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=607.312         E(kin)=249.284       temperature=310.894    |
 | Etotal =358.028    grad(E)=57.465     E(BOND)=90.496     E(ANGL)=145.585    |
 | E(IMPR)=30.035     E(VDW )=19.066     E(CDIH)=13.291     E(NOE )=59.554     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03631     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=608.707         E(kin)=249.284       temperature=310.894    |
 | Etotal =359.423    grad(E)=57.476     E(BOND)=90.496     E(ANGL)=145.585    |
 | E(IMPR)=30.035     E(VDW )=20.461     E(CDIH)=13.291     E(NOE )=59.554     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=515.161         E(kin)=203.887       temperature=254.276    |
 | Etotal =311.274    grad(E)=52.784     E(BOND)=72.858     E(ANGL)=121.265    |
 | E(IMPR)=30.174     E(VDW )=17.140     E(CDIH)=11.908     E(NOE )=57.929     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01710     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=515.687         E(kin)=203.887       temperature=254.276    |
 | Etotal =311.800    grad(E)=52.773     E(BOND)=72.858     E(ANGL)=121.265    |
 | E(IMPR)=30.174     E(VDW )=17.666     E(CDIH)=11.908     E(NOE )=57.929     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=434.741         E(kin)=161.372       temperature=201.254    |
 | Etotal =273.369    grad(E)=48.323     E(BOND)=67.452     E(ANGL)=100.460    |
 | E(IMPR)=26.450     E(VDW )=6.813      E(CDIH)=14.275     E(NOE )=57.919     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00627     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=433.470         E(kin)=161.372       temperature=201.254    |
 | Etotal =272.098    grad(E)=48.327     E(BOND)=67.452     E(ANGL)=100.460    |
 | E(IMPR)=26.450     E(VDW )=5.542      E(CDIH)=14.275     E(NOE )=57.919     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=353.190         E(kin)=116.283       temperature=145.021    |
 | Etotal =236.908    grad(E)=40.844     E(BOND)=50.738     E(ANGL)=92.225     |
 | E(IMPR)=17.665     E(VDW )=7.211      E(CDIH)=9.458      E(NOE )=59.611     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.966807     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=352.260         E(kin)=116.283       temperature=145.021    |
 | Etotal =235.977    grad(E)=40.878     E(BOND)=50.738     E(ANGL)=92.225     |
 | E(IMPR)=17.665     E(VDW )=6.281      E(CDIH)=9.458      E(NOE )=59.611     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=260.323         E(kin)=79.098        temperature=98.646     |
 | Etotal =181.225    grad(E)=34.196     E(BOND)=31.917     E(ANGL)=55.932     |
 | E(IMPR)=17.292     E(VDW )=4.933      E(CDIH)=11.690     E(NOE )=59.460     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986464     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =132.029    grad(E)=2.693      E(BOND)=5.194      E(ANGL)=23.241     |
 | E(IMPR)=3.831      E(VDW )=29.680     E(CDIH)=11.781     E(NOE )=58.302     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.878    grad(E)=2.240      E(BOND)=4.697      E(ANGL)=23.948     |
 | E(IMPR)=3.756      E(VDW )=25.836     E(CDIH)=11.847     E(NOE )=57.793     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =125.476    grad(E)=1.620      E(BOND)=4.995      E(ANGL)=23.713     |
 | E(IMPR)=3.066      E(VDW )=24.105     E(CDIH)=11.728     E(NOE )=57.870     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =123.536    grad(E)=0.991      E(BOND)=4.665      E(ANGL)=22.897     |
 | E(IMPR)=2.965      E(VDW )=23.340     E(CDIH)=11.602     E(NOE )=58.067     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.546    grad(E)=1.045      E(BOND)=4.610      E(ANGL)=22.036     |
 | E(IMPR)=3.039      E(VDW )=23.030     E(CDIH)=11.992     E(NOE )=57.838     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.785    grad(E)=0.706      E(BOND)=4.473      E(ANGL)=21.938     |
 | E(IMPR)=3.045      E(VDW )=22.780     E(CDIH)=11.250     E(NOE )=58.297     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.941    grad(E)=0.978      E(BOND)=4.220      E(ANGL)=21.690     |
 | E(IMPR)=2.890      E(VDW )=21.915     E(CDIH)=10.630     E(NOE )=59.596     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.170    grad(E)=0.704      E(BOND)=4.149      E(ANGL)=21.551     |
 | E(IMPR)=2.820      E(VDW )=21.371     E(CDIH)=10.670     E(NOE )=59.610     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.195    grad(E)=1.043      E(BOND)=4.051      E(ANGL)=21.090     |
 | E(IMPR)=2.794      E(VDW )=20.560     E(CDIH)=10.808     E(NOE )=59.892     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.384    grad(E)=0.985      E(BOND)=4.137      E(ANGL)=20.668     |
 | E(IMPR)=2.678      E(VDW )=20.664     E(CDIH)=10.614     E(NOE )=59.624     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.010    grad(E)=0.654      E(BOND)=3.999      E(ANGL)=20.371     |
 | E(IMPR)=2.654      E(VDW )=20.691     E(CDIH)=10.715     E(NOE )=59.580     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.640    grad(E)=0.549      E(BOND)=4.093      E(ANGL)=20.466     |
 | E(IMPR)=2.711      E(VDW )=20.126     E(CDIH)=10.803     E(NOE )=59.440     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.297    grad(E)=0.596      E(BOND)=4.106      E(ANGL)=20.620     |
 | E(IMPR)=2.699      E(VDW )=19.835     E(CDIH)=11.008     E(NOE )=59.030     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.968    grad(E)=0.577      E(BOND)=3.938      E(ANGL)=20.971     |
 | E(IMPR)=2.712      E(VDW )=19.508     E(CDIH)=11.392     E(NOE )=58.447     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.676    grad(E)=0.506      E(BOND)=3.994      E(ANGL)=20.792     |
 | E(IMPR)=2.699      E(VDW )=19.638     E(CDIH)=11.473     E(NOE )=58.080     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.380    grad(E)=0.888      E(BOND)=3.996      E(ANGL)=20.767     |
 | E(IMPR)=2.726      E(VDW )=19.648     E(CDIH)=11.439     E(NOE )=57.804     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0001 -----------------------
 | Etotal =116.161    grad(E)=0.513      E(BOND)=4.027      E(ANGL)=20.526     |
 | E(IMPR)=2.736      E(VDW )=19.562     E(CDIH)=11.603     E(NOE )=57.707     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.991    grad(E)=0.382      E(BOND)=3.968      E(ANGL)=20.478     |
 | E(IMPR)=2.750      E(VDW )=19.588     E(CDIH)=11.723     E(NOE )=57.484     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.895    grad(E)=0.353      E(BOND)=3.902      E(ANGL)=20.528     |
 | E(IMPR)=2.745      E(VDW )=19.689     E(CDIH)=11.584     E(NOE )=57.448     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.810    grad(E)=0.351      E(BOND)=3.922      E(ANGL)=20.629     |
 | E(IMPR)=2.734      E(VDW )=19.437     E(CDIH)=11.515     E(NOE )=57.573     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.746    grad(E)=0.259      E(BOND)=3.901      E(ANGL)=20.581     |
 | E(IMPR)=2.760      E(VDW )=19.480     E(CDIH)=11.484     E(NOE )=57.540     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.689    grad(E)=0.270      E(BOND)=3.936      E(ANGL)=20.577     |
 | E(IMPR)=2.766      E(VDW )=19.465     E(CDIH)=11.492     E(NOE )=57.453     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.642    grad(E)=0.233      E(BOND)=3.995      E(ANGL)=20.684     |
 | E(IMPR)=2.784      E(VDW )=19.395     E(CDIH)=11.597     E(NOE )=57.189     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.563    grad(E)=0.337      E(BOND)=3.959      E(ANGL)=20.637     |
 | E(IMPR)=2.812      E(VDW )=19.369     E(CDIH)=11.673     E(NOE )=57.114     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.453    grad(E)=0.396      E(BOND)=3.963      E(ANGL)=20.696     |
 | E(IMPR)=2.818      E(VDW )=19.146     E(CDIH)=11.655     E(NOE )=57.175     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.289    grad(E)=0.335      E(BOND)=3.892      E(ANGL)=20.772     |
 | E(IMPR)=2.809      E(VDW )=19.121     E(CDIH)=11.888     E(NOE )=56.806     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.101    grad(E)=0.594      E(BOND)=3.907      E(ANGL)=20.773     |
 | E(IMPR)=2.800      E(VDW )=18.986     E(CDIH)=12.250     E(NOE )=56.384     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.712    grad(E)=0.588      E(BOND)=4.154      E(ANGL)=20.562     |
 | E(IMPR)=2.777      E(VDW )=18.971     E(CDIH)=12.612     E(NOE )=55.636     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.344    grad(E)=0.655      E(BOND)=4.403      E(ANGL)=20.622     |
 | E(IMPR)=2.839      E(VDW )=18.859     E(CDIH)=12.817     E(NOE )=54.803     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.073    grad(E)=0.528      E(BOND)=4.106      E(ANGL)=20.581     |
 | E(IMPR)=2.977      E(VDW )=19.150     E(CDIH)=12.945     E(NOE )=54.314     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.852    grad(E)=0.639      E(BOND)=3.964      E(ANGL)=20.774     |
 | E(IMPR)=2.972      E(VDW )=19.244     E(CDIH)=12.937     E(NOE )=53.961     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.560    grad(E)=0.576      E(BOND)=3.888      E(ANGL)=20.910     |
 | E(IMPR)=3.052      E(VDW )=19.071     E(CDIH)=12.717     E(NOE )=53.921     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.291    grad(E)=0.467      E(BOND)=3.893      E(ANGL)=20.972     |
 | E(IMPR)=3.142      E(VDW )=18.865     E(CDIH)=12.611     E(NOE )=53.809     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.072    grad(E)=0.552      E(BOND)=3.944      E(ANGL)=20.905     |
 | E(IMPR)=3.170      E(VDW )=18.542     E(CDIH)=12.736     E(NOE )=53.775     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.825    grad(E)=0.570      E(BOND)=3.925      E(ANGL)=20.664     |
 | E(IMPR)=3.122      E(VDW )=18.396     E(CDIH)=12.782     E(NOE )=53.936     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.606    grad(E)=0.392      E(BOND)=4.002      E(ANGL)=20.583     |
 | E(IMPR)=3.055      E(VDW )=18.264     E(CDIH)=12.812     E(NOE )=53.891     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.415    grad(E)=0.496      E(BOND)=3.762      E(ANGL)=20.565     |
 | E(IMPR)=3.057      E(VDW )=18.251     E(CDIH)=12.636     E(NOE )=54.143     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.264    grad(E)=0.236      E(BOND)=3.848      E(ANGL)=20.674     |
 | E(IMPR)=3.015      E(VDW )=18.180     E(CDIH)=12.521     E(NOE )=54.026     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.170    grad(E)=0.307      E(BOND)=3.792      E(ANGL)=20.766     |
 | E(IMPR)=3.094      E(VDW )=18.332     E(CDIH)=12.702     E(NOE )=53.484     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.079    grad(E)=0.272      E(BOND)=3.865      E(ANGL)=20.901     |
 | E(IMPR)=3.175      E(VDW )=18.037     E(CDIH)=12.860     E(NOE )=53.240     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.024 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.024  E(NOE)=  38.688

 NOEPRI: RMS diff. =   0.079,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.079,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.794770E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.054  Energy=    0.015 C=    1.000 Equil=  -70.065 Delta=   -7.011
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.976  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.786
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.966
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.96564     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.376972E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.526
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.525999     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.382
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.381823     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_59.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_59.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    60.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.154263182E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.14581      0.10683      0.20394
         ang. mom. [amu A/ps]  :    506.58951  42689.05025 132572.72354
         kin. ener. [Kcal/mol] :      2.38728
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1631.728        E(kin)=852.199       temperature=1062.816   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2004.392        E(kin)=798.867       temperature=996.303    |
 | Etotal =1205.525   grad(E)=61.973     E(BOND)=235.457    E(ANGL)=415.861    |
 | E(IMPR)=98.165     E(VDW )=12.187     E(CDIH)=146.417    E(NOE )=297.438    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1892.846        E(kin)=812.368       temperature=1013.141   |
 | Etotal =1080.478   grad(E)=59.810     E(BOND)=231.444    E(ANGL)=404.986    |
 | E(IMPR)=80.425     E(VDW )=12.721     E(CDIH)=108.110    E(NOE )=242.792    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1776.213        E(kin)=801.049       temperature=999.024    |
 | Etotal =975.165    grad(E)=58.447     E(BOND)=212.507    E(ANGL)=355.206    |
 | E(IMPR)=77.255     E(VDW )=15.568     E(CDIH)=102.215    E(NOE )=212.414    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1779.199        E(kin)=760.715       temperature=948.722    |
 | Etotal =1018.484   grad(E)=62.824     E(BOND)=246.194    E(ANGL)=378.050    |
 | E(IMPR)=91.428     E(VDW )=18.151     E(CDIH)=78.265     E(NOE )=206.396    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1712.181        E(kin)=808.547       temperature=1008.375   |
 | Etotal =903.634    grad(E)=57.267     E(BOND)=223.752    E(ANGL)=326.442    |
 | E(IMPR)=74.307     E(VDW )=16.834     E(CDIH)=81.437     E(NOE )=180.863    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1715.543        E(kin)=809.153       temperature=1009.131   |
 | Etotal =906.390    grad(E)=56.996     E(BOND)=201.441    E(ANGL)=344.619    |
 | E(IMPR)=89.205     E(VDW )=18.802     E(CDIH)=74.135     E(NOE )=178.188    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1666.850        E(kin)=805.682       temperature=1004.803   |
 | Etotal =861.167    grad(E)=56.120     E(BOND)=202.751    E(ANGL)=367.747    |
 | E(IMPR)=69.053     E(VDW )=20.201     E(CDIH)=63.426     E(NOE )=137.989    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1656.966        E(kin)=760.204       temperature=948.084    |
 | Etotal =896.762    grad(E)=57.346     E(BOND)=216.181    E(ANGL)=337.465    |
 | E(IMPR)=107.432    E(VDW )=22.544     E(CDIH)=68.274     E(NOE )=144.867    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1705.508        E(kin)=786.306       temperature=980.637    |
 | Etotal =919.202    grad(E)=57.423     E(BOND)=192.699    E(ANGL)=391.990    |
 | E(IMPR)=84.134     E(VDW )=25.207     E(CDIH)=71.780     E(NOE )=153.392    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1761.620        E(kin)=817.980       temperature=1020.140   |
 | Etotal =943.640    grad(E)=58.427     E(BOND)=204.409    E(ANGL)=415.196    |
 | E(IMPR)=78.433     E(VDW )=26.177     E(CDIH)=84.263     E(NOE )=135.163    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1708.125        E(kin)=828.215       temperature=1032.903   |
 | Etotal =879.910    grad(E)=55.037     E(BOND)=192.967    E(ANGL)=335.599    |
 | E(IMPR)=94.130     E(VDW )=23.578     E(CDIH)=91.207     E(NOE )=142.429    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1668.820        E(kin)=827.279       temperature=1031.736   |
 | Etotal =841.541    grad(E)=55.818     E(BOND)=201.302    E(ANGL)=324.811    |
 | E(IMPR)=66.374     E(VDW )=20.905     E(CDIH)=99.456     E(NOE )=128.694    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1729.429        E(kin)=780.752       temperature=973.710    |
 | Etotal =948.677    grad(E)=58.600     E(BOND)=231.159    E(ANGL)=373.378    |
 | E(IMPR)=63.910     E(VDW )=22.153     E(CDIH)=122.639    E(NOE )=135.438    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1795.630        E(kin)=772.631       temperature=963.583    |
 | Etotal =1022.999   grad(E)=62.060     E(BOND)=243.489    E(ANGL)=423.287    |
 | E(IMPR)=84.704     E(VDW )=20.786     E(CDIH)=121.629    E(NOE )=129.104    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1737.236        E(kin)=803.876       temperature=1002.549   |
 | Etotal =933.360    grad(E)=55.590     E(BOND)=199.007    E(ANGL)=391.163    |
 | E(IMPR)=73.035     E(VDW )=21.342     E(CDIH)=113.055    E(NOE )=135.758    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1718.744        E(kin)=798.611       temperature=995.983    |
 | Etotal =920.133    grad(E)=55.342     E(BOND)=201.320    E(ANGL)=380.574    |
 | E(IMPR)=74.538     E(VDW )=25.222     E(CDIH)=98.531     E(NOE )=139.948    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1739.045        E(kin)=833.975       temperature=1040.087   |
 | Etotal =905.071    grad(E)=57.620     E(BOND)=201.811    E(ANGL)=361.944    |
 | E(IMPR)=85.919     E(VDW )=27.327     E(CDIH)=98.826     E(NOE )=129.244    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1720.317        E(kin)=804.600       temperature=1003.453   |
 | Etotal =915.717    grad(E)=58.819     E(BOND)=205.936    E(ANGL)=374.884    |
 | E(IMPR)=75.610     E(VDW )=27.096     E(CDIH)=102.447    E(NOE )=129.745    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1749.341        E(kin)=756.359       temperature=943.289    |
 | Etotal =992.983    grad(E)=59.917     E(BOND)=216.094    E(ANGL)=401.891    |
 | E(IMPR)=103.861    E(VDW )=25.617     E(CDIH)=117.512    E(NOE )=128.008    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1726.142        E(kin)=841.613       temperature=1049.613   |
 | Etotal =884.529    grad(E)=55.256     E(BOND)=192.473    E(ANGL)=366.269    |
 | E(IMPR)=76.953     E(VDW )=26.580     E(CDIH)=105.786    E(NOE )=116.468    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1711.587        E(kin)=780.856       temperature=973.840    |
 | Etotal =930.731    grad(E)=58.025     E(BOND)=180.192    E(ANGL)=425.634    |
 | E(IMPR)=109.216    E(VDW )=26.792     E(CDIH)=89.985     E(NOE )=98.912     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1658.689        E(kin)=798.141       temperature=995.398    |
 | Etotal =860.547    grad(E)=57.805     E(BOND)=229.009    E(ANGL)=318.596    |
 | E(IMPR)=83.088     E(VDW )=24.170     E(CDIH)=105.404    E(NOE )=100.282    |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1687.141        E(kin)=828.551       temperature=1033.323   |
 | Etotal =858.589    grad(E)=56.039     E(BOND)=222.038    E(ANGL)=320.225    |
 | E(IMPR)=111.918    E(VDW )=22.430     E(CDIH)=123.796    E(NOE )=58.184     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1669.420        E(kin)=763.237       temperature=951.867    |
 | Etotal =906.183    grad(E)=59.178     E(BOND)=243.834    E(ANGL)=401.053    |
 | E(IMPR)=87.847     E(VDW )=22.114     E(CDIH)=98.902     E(NOE )=52.435     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1643.433        E(kin)=790.646       temperature=986.050    |
 | Etotal =852.786    grad(E)=57.108     E(BOND)=232.938    E(ANGL)=371.051    |
 | E(IMPR)=100.916    E(VDW )=25.150     E(CDIH)=84.790     E(NOE )=37.941     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1663.234        E(kin)=789.710       temperature=984.883    |
 | Etotal =873.524    grad(E)=57.121     E(BOND)=226.782    E(ANGL)=407.731    |
 | E(IMPR)=95.568     E(VDW )=24.479     E(CDIH)=87.146     E(NOE )=31.817     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1653.670        E(kin)=796.887       temperature=993.834    |
 | Etotal =856.783    grad(E)=59.556     E(BOND)=235.203    E(ANGL)=383.882    |
 | E(IMPR)=109.372    E(VDW )=23.493     E(CDIH)=69.135     E(NOE )=35.699     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1636.558        E(kin)=788.311       temperature=983.138    |
 | Etotal =848.247    grad(E)=56.067     E(BOND)=237.498    E(ANGL)=352.158    |
 | E(IMPR)=103.501    E(VDW )=24.870     E(CDIH)=78.038     E(NOE )=52.182     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1632.305        E(kin)=807.841       temperature=1007.495   |
 | Etotal =824.464    grad(E)=56.132     E(BOND)=235.763    E(ANGL)=344.253    |
 | E(IMPR)=93.445     E(VDW )=30.994     E(CDIH)=68.709     E(NOE )=51.300     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1605.857        E(kin)=820.769       temperature=1023.617   |
 | Etotal =785.089    grad(E)=55.151     E(BOND)=209.283    E(ANGL)=343.710    |
 | E(IMPR)=95.080     E(VDW )=39.121     E(CDIH)=67.631     E(NOE )=30.263     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1642.445        E(kin)=835.156       temperature=1041.561   |
 | Etotal =807.289    grad(E)=57.116     E(BOND)=207.341    E(ANGL)=325.502    |
 | E(IMPR)=107.281    E(VDW )=40.772     E(CDIH)=73.389     E(NOE )=53.005     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1623.100        E(kin)=804.797       temperature=1003.698   |
 | Etotal =818.303    grad(E)=58.062     E(BOND)=209.702    E(ANGL)=362.920    |
 | E(IMPR)=78.739     E(VDW )=42.713     E(CDIH)=74.505     E(NOE )=49.724     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1584.082        E(kin)=796.251       temperature=993.040    |
 | Etotal =787.832    grad(E)=58.655     E(BOND)=208.718    E(ANGL)=349.434    |
 | E(IMPR)=78.263     E(VDW )=44.846     E(CDIH)=85.263     E(NOE )=21.309     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1598.801        E(kin)=748.210       temperature=933.126    |
 | Etotal =850.591    grad(E)=59.425     E(BOND)=232.186    E(ANGL)=376.139    |
 | E(IMPR)=86.190     E(VDW )=43.343     E(CDIH)=87.942     E(NOE )=24.791     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1620.372        E(kin)=828.258       temperature=1032.958   |
 | Etotal =792.114    grad(E)=56.758     E(BOND)=222.516    E(ANGL)=332.455    |
 | E(IMPR)=93.955     E(VDW )=39.968     E(CDIH)=72.761     E(NOE )=30.458     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1590.523        E(kin)=767.013       temperature=956.576    |
 | Etotal =823.510    grad(E)=59.597     E(BOND)=233.452    E(ANGL)=323.970    |
 | E(IMPR)=126.896    E(VDW )=39.872     E(CDIH)=66.719     E(NOE )=32.601     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1621.713        E(kin)=839.283       temperature=1046.707   |
 | Etotal =782.430    grad(E)=58.442     E(BOND)=216.238    E(ANGL)=329.110    |
 | E(IMPR)=85.716     E(VDW )=43.024     E(CDIH)=73.611     E(NOE )=34.731     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1634.935        E(kin)=815.005       temperature=1016.429   |
 | Etotal =819.930    grad(E)=59.133     E(BOND)=227.109    E(ANGL)=363.959    |
 | E(IMPR)=78.394     E(VDW )=46.080     E(CDIH)=61.067     E(NOE )=43.322     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1632.207        E(kin)=832.844       temperature=1038.676   |
 | Etotal =799.363    grad(E)=56.028     E(BOND)=194.834    E(ANGL)=345.756    |
 | E(IMPR)=83.677     E(VDW )=52.440     E(CDIH)=71.259     E(NOE )=51.397     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1659.746        E(kin)=801.919       temperature=1000.108   |
 | Etotal =857.828    grad(E)=58.344     E(BOND)=237.052    E(ANGL)=341.500    |
 | E(IMPR)=101.449    E(VDW )=60.712     E(CDIH)=87.110     E(NOE )=30.005     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1661.870        E(kin)=817.938       temperature=1020.088   |
 | Etotal =843.932    grad(E)=61.938     E(BOND)=248.202    E(ANGL)=332.290    |
 | E(IMPR)=77.850     E(VDW )=66.171     E(CDIH)=90.234     E(NOE )=29.186     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1664.883        E(kin)=819.423       temperature=1021.938   |
 | Etotal =845.461    grad(E)=57.617     E(BOND)=236.186    E(ANGL)=348.297    |
 | E(IMPR)=64.503     E(VDW )=74.463     E(CDIH)=101.418    E(NOE )=20.594     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1690.277        E(kin)=767.694       temperature=957.425    |
 | Etotal =922.583    grad(E)=61.111     E(BOND)=268.132    E(ANGL)=368.026    |
 | E(IMPR)=96.464     E(VDW )=75.857     E(CDIH)=100.274    E(NOE )=13.830     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1669.597        E(kin)=754.725       temperature=941.251    |
 | Etotal =914.872    grad(E)=61.516     E(BOND)=218.971    E(ANGL)=397.881    |
 | E(IMPR)=89.190     E(VDW )=70.797     E(CDIH)=103.409    E(NOE )=34.623     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1647.872        E(kin)=801.588       temperature=999.697    |
 | Etotal =846.284    grad(E)=61.205     E(BOND)=245.702    E(ANGL)=320.273    |
 | E(IMPR)=100.915    E(VDW )=68.335     E(CDIH)=81.907     E(NOE )=29.152     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1656.338        E(kin)=793.503       temperature=989.613    |
 | Etotal =862.834    grad(E)=61.693     E(BOND)=253.385    E(ANGL)=343.480    |
 | E(IMPR)=87.661     E(VDW )=63.809     E(CDIH)=83.278     E(NOE )=31.223     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1596.917        E(kin)=816.913       temperature=1018.809   |
 | Etotal =780.004    grad(E)=56.428     E(BOND)=224.629    E(ANGL)=307.294    |
 | E(IMPR)=99.056     E(VDW )=58.777     E(CDIH)=81.990     E(NOE )=8.258      |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1591.277        E(kin)=788.416       temperature=983.268    |
 | Etotal =802.861    grad(E)=59.205     E(BOND)=245.893    E(ANGL)=332.107    |
 | E(IMPR)=76.404     E(VDW )=57.409     E(CDIH)=74.845     E(NOE )=16.203     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1602.729        E(kin)=809.048       temperature=1009.000   |
 | Etotal =793.681    grad(E)=58.693     E(BOND)=208.390    E(ANGL)=341.079    |
 | E(IMPR)=72.747     E(VDW )=54.431     E(CDIH)=79.013     E(NOE )=38.021     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1619.639        E(kin)=801.342       temperature=999.389    |
 | Etotal =818.297    grad(E)=61.262     E(BOND)=234.605    E(ANGL)=354.309    |
 | E(IMPR)=79.196     E(VDW )=48.208     E(CDIH)=69.127     E(NOE )=32.853     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1600.774        E(kin)=809.473       temperature=1009.530   |
 | Etotal =791.301    grad(E)=60.618     E(BOND)=229.276    E(ANGL)=337.208    |
 | E(IMPR)=83.427     E(VDW )=41.952     E(CDIH)=58.389     E(NOE )=41.051     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1577.004        E(kin)=826.983       temperature=1031.368   |
 | Etotal =750.021    grad(E)=58.367     E(BOND)=225.269    E(ANGL)=326.237    |
 | E(IMPR)=87.991     E(VDW )=38.175     E(CDIH)=46.514     E(NOE )=25.835     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1552.492        E(kin)=798.306       temperature=995.603    |
 | Etotal =754.187    grad(E)=59.341     E(BOND)=219.084    E(ANGL)=349.435    |
 | E(IMPR)=73.089     E(VDW )=38.640     E(CDIH)=47.523     E(NOE )=26.416     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1548.245        E(kin)=783.399       temperature=977.012    |
 | Etotal =764.846    grad(E)=58.588     E(BOND)=214.773    E(ANGL)=343.317    |
 | E(IMPR)=82.898     E(VDW )=36.585     E(CDIH)=50.030     E(NOE )=37.243     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1546.576        E(kin)=797.085       temperature=994.080    |
 | Etotal =749.491    grad(E)=56.988     E(BOND)=186.206    E(ANGL)=364.016    |
 | E(IMPR)=89.902     E(VDW )=31.846     E(CDIH)=54.915     E(NOE )=22.606     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1529.119        E(kin)=783.535       temperature=977.182    |
 | Etotal =745.583    grad(E)=58.918     E(BOND)=216.642    E(ANGL)=306.460    |
 | E(IMPR)=101.222    E(VDW )=26.422     E(CDIH)=65.567     E(NOE )=29.270     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1537.509        E(kin)=786.728       temperature=981.164    |
 | Etotal =750.781    grad(E)=59.043     E(BOND)=210.487    E(ANGL)=334.146    |
 | E(IMPR)=85.607     E(VDW )=25.097     E(CDIH)=69.714     E(NOE )=25.729     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1543.465        E(kin)=793.224       temperature=989.265    |
 | Etotal =750.241    grad(E)=58.278     E(BOND)=221.391    E(ANGL)=331.149    |
 | E(IMPR)=76.042     E(VDW )=25.769     E(CDIH)=62.207     E(NOE )=33.684     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1568.529        E(kin)=793.180       temperature=989.211    |
 | Etotal =775.349    grad(E)=59.676     E(BOND)=213.142    E(ANGL)=352.406    |
 | E(IMPR)=87.210     E(VDW )=27.226     E(CDIH)=67.577     E(NOE )=27.787     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1569.724        E(kin)=762.895       temperature=951.441    |
 | Etotal =806.829    grad(E)=61.144     E(BOND)=215.236    E(ANGL)=384.702    |
 | E(IMPR)=61.387     E(VDW )=28.020     E(CDIH)=85.360     E(NOE )=32.124     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1568.960        E(kin)=805.135       temperature=1004.120   |
 | Etotal =763.825    grad(E)=57.709     E(BOND)=205.675    E(ANGL)=337.096    |
 | E(IMPR)=80.566     E(VDW )=29.047     E(CDIH)=92.686     E(NOE )=18.755     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1558.641        E(kin)=769.668       temperature=959.887    |
 | Etotal =788.973    grad(E)=60.558     E(BOND)=230.422    E(ANGL)=340.436    |
 | E(IMPR)=72.719     E(VDW )=29.887     E(CDIH)=95.994     E(NOE )=19.517     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1595.610        E(kin)=777.986       temperature=970.261    |
 | Etotal =817.624    grad(E)=61.106     E(BOND)=238.811    E(ANGL)=345.092    |
 | E(IMPR)=88.131     E(VDW )=30.657     E(CDIH)=95.168     E(NOE )=19.765     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1614.827        E(kin)=789.075       temperature=984.091    |
 | Etotal =825.751    grad(E)=60.169     E(BOND)=229.886    E(ANGL)=354.135    |
 | E(IMPR)=81.409     E(VDW )=29.677     E(CDIH)=105.088    E(NOE )=25.557     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1636.442        E(kin)=826.599       temperature=1030.889   |
 | Etotal =809.843    grad(E)=58.432     E(BOND)=228.059    E(ANGL)=350.248    |
 | E(IMPR)=73.369     E(VDW )=27.053     E(CDIH)=106.185    E(NOE )=24.929     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1638.129        E(kin)=770.240       temperature=960.601    |
 | Etotal =867.889    grad(E)=61.506     E(BOND)=233.558    E(ANGL)=369.431    |
 | E(IMPR)=98.050     E(VDW )=28.097     E(CDIH)=98.103     E(NOE )=40.650     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1637.605        E(kin)=780.195       temperature=973.016    |
 | Etotal =857.410    grad(E)=60.698     E(BOND)=251.858    E(ANGL)=349.090    |
 | E(IMPR)=102.199    E(VDW )=26.176     E(CDIH)=92.597     E(NOE )=35.489     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1678.638        E(kin)=763.494       temperature=952.187    |
 | Etotal =915.144    grad(E)=64.562     E(BOND)=267.082    E(ANGL)=406.560    |
 | E(IMPR)=80.712     E(VDW )=21.804     E(CDIH)=100.286    E(NOE )=38.700     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1642.772        E(kin)=854.441       temperature=1065.612   |
 | Etotal =788.331    grad(E)=59.787     E(BOND)=207.315    E(ANGL)=337.457    |
 | E(IMPR)=70.695     E(VDW )=19.928     E(CDIH)=99.445     E(NOE )=53.491     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1636.323        E(kin)=847.506       temperature=1056.962   |
 | Etotal =788.817    grad(E)=59.554     E(BOND)=254.095    E(ANGL)=301.188    |
 | E(IMPR)=80.534     E(VDW )=19.012     E(CDIH)=98.419     E(NOE )=35.568     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1607.056        E(kin)=794.558       temperature=990.929    |
 | Etotal =812.498    grad(E)=61.880     E(BOND)=248.677    E(ANGL)=344.377    |
 | E(IMPR)=82.667     E(VDW )=19.033     E(CDIH)=83.265     E(NOE )=34.480     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1608.465        E(kin)=799.254       temperature=996.785    |
 | Etotal =809.211    grad(E)=62.250     E(BOND)=251.270    E(ANGL)=333.739    |
 | E(IMPR)=94.780     E(VDW )=19.311     E(CDIH)=82.387     E(NOE )=27.724     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1615.522        E(kin)=795.119       temperature=991.629    |
 | Etotal =820.403    grad(E)=62.109     E(BOND)=243.392    E(ANGL)=372.776    |
 | E(IMPR)=89.277     E(VDW )=19.601     E(CDIH)=70.710     E(NOE )=24.647     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1598.204        E(kin)=820.017       temperature=1022.680   |
 | Etotal =778.187    grad(E)=58.538     E(BOND)=209.199    E(ANGL)=378.204    |
 | E(IMPR)=95.884     E(VDW )=20.566     E(CDIH)=64.686     E(NOE )=9.647      |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1548.589        E(kin)=848.487       temperature=1058.186   |
 | Etotal =700.102    grad(E)=60.895     E(BOND)=214.126    E(ANGL)=329.841    |
 | E(IMPR)=55.275     E(VDW )=20.883     E(CDIH)=58.749     E(NOE )=21.229     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1567.403        E(kin)=815.082       temperature=1016.525   |
 | Etotal =752.321    grad(E)=58.493     E(BOND)=207.289    E(ANGL)=354.997    |
 | E(IMPR)=72.642     E(VDW )=19.387     E(CDIH)=62.100     E(NOE )=35.906     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1547.972        E(kin)=812.870       temperature=1013.766   |
 | Etotal =735.102    grad(E)=56.483     E(BOND)=206.919    E(ANGL)=340.909    |
 | E(IMPR)=72.894     E(VDW )=19.702     E(CDIH)=59.193     E(NOE )=35.485     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1573.229        E(kin)=821.240       temperature=1024.205   |
 | Etotal =751.989    grad(E)=59.301     E(BOND)=223.533    E(ANGL)=327.274    |
 | E(IMPR)=74.245     E(VDW )=21.460     E(CDIH)=59.502     E(NOE )=45.975     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1571.176        E(kin)=809.038       temperature=1008.988   |
 | Etotal =762.138    grad(E)=59.918     E(BOND)=217.103    E(ANGL)=369.242    |
 | E(IMPR)=68.967     E(VDW )=20.814     E(CDIH)=58.620     E(NOE )=27.391     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1586.681        E(kin)=785.687       temperature=979.865    |
 | Etotal =800.994    grad(E)=61.606     E(BOND)=229.601    E(ANGL)=392.691    |
 | E(IMPR)=81.173     E(VDW )=19.330     E(CDIH)=50.449     E(NOE )=27.750     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1574.959        E(kin)=800.683       temperature=998.568    |
 | Etotal =774.276    grad(E)=62.115     E(BOND)=250.091    E(ANGL)=353.654    |
 | E(IMPR)=76.831     E(VDW )=16.850     E(CDIH)=49.746     E(NOE )=27.103     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1571.679        E(kin)=781.013       temperature=974.036    |
 | Etotal =790.666    grad(E)=63.707     E(BOND)=260.217    E(ANGL)=368.584    |
 | E(IMPR)=65.462     E(VDW )=17.793     E(CDIH)=47.468     E(NOE )=31.142     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1570.586        E(kin)=828.577       temperature=1033.356   |
 | Etotal =742.009    grad(E)=59.181     E(BOND)=202.170    E(ANGL)=374.337    |
 | E(IMPR)=55.782     E(VDW )=19.327     E(CDIH)=40.386     E(NOE )=50.008     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1551.386        E(kin)=792.582       temperature=988.464    |
 | Etotal =758.804    grad(E)=60.212     E(BOND)=227.865    E(ANGL)=359.231    |
 | E(IMPR)=67.565     E(VDW )=21.471     E(CDIH)=39.472     E(NOE )=43.201     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1525.305        E(kin)=809.319       temperature=1009.338   |
 | Etotal =715.986    grad(E)=59.158     E(BOND)=217.592    E(ANGL)=347.140    |
 | E(IMPR)=48.989     E(VDW )=20.408     E(CDIH)=36.270     E(NOE )=45.586     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1506.249        E(kin)=824.268       temperature=1027.981   |
 | Etotal =681.982    grad(E)=58.701     E(BOND)=218.261    E(ANGL)=294.045    |
 | E(IMPR)=81.413     E(VDW )=18.491     E(CDIH)=35.032     E(NOE )=34.739     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1527.614        E(kin)=818.892       temperature=1021.277   |
 | Etotal =708.723    grad(E)=59.600     E(BOND)=226.604    E(ANGL)=319.679    |
 | E(IMPR)=73.034     E(VDW )=17.868     E(CDIH)=37.095     E(NOE )=34.443     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1522.058        E(kin)=837.042       temperature=1043.912   |
 | Etotal =685.016    grad(E)=58.375     E(BOND)=193.781    E(ANGL)=335.349    |
 | E(IMPR)=72.311     E(VDW )=17.199     E(CDIH)=38.206     E(NOE )=28.169     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1523.616        E(kin)=793.100       temperature=989.111    |
 | Etotal =730.516    grad(E)=61.796     E(BOND)=245.295    E(ANGL)=339.659    |
 | E(IMPR)=53.833     E(VDW )=19.577     E(CDIH)=39.625     E(NOE )=32.527     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1520.721        E(kin)=805.449       temperature=1004.512   |
 | Etotal =715.271    grad(E)=60.278     E(BOND)=210.725    E(ANGL)=341.764    |
 | E(IMPR)=75.780     E(VDW )=19.761     E(CDIH)=46.724     E(NOE )=20.518     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1530.594        E(kin)=846.398       temperature=1055.580   |
 | Etotal =684.196    grad(E)=57.624     E(BOND)=208.723    E(ANGL)=297.069    |
 | E(IMPR)=86.816     E(VDW )=22.438     E(CDIH)=38.315     E(NOE )=30.836     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1527.751        E(kin)=803.803       temperature=1002.459   |
 | Etotal =723.948    grad(E)=61.650     E(BOND)=230.507    E(ANGL)=323.832    |
 | E(IMPR)=86.091     E(VDW )=21.481     E(CDIH)=40.469     E(NOE )=21.569     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1508.030        E(kin)=777.535       temperature=969.699    |
 | Etotal =730.494    grad(E)=60.637     E(BOND)=231.817    E(ANGL)=358.887    |
 | E(IMPR)=58.976     E(VDW )=23.840     E(CDIH)=43.301     E(NOE )=13.673     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1543.256        E(kin)=786.715       temperature=981.148    |
 | Etotal =756.541    grad(E)=60.633     E(BOND)=222.051    E(ANGL)=382.833    |
 | E(IMPR)=60.942     E(VDW )=26.298     E(CDIH)=46.479     E(NOE )=17.938     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1548.108        E(kin)=830.304       temperature=1035.509   |
 | Etotal =717.804    grad(E)=60.850     E(BOND)=228.889    E(ANGL)=323.871    |
 | E(IMPR)=74.683     E(VDW )=27.491     E(CDIH)=44.961     E(NOE )=17.909     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1522.644        E(kin)=770.586       temperature=961.032    |
 | Etotal =752.058    grad(E)=62.857     E(BOND)=239.861    E(ANGL)=346.529    |
 | E(IMPR)=72.800     E(VDW )=25.599     E(CDIH)=42.429     E(NOE )=24.840     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1537.501        E(kin)=819.484       temperature=1022.015   |
 | Etotal =718.018    grad(E)=61.772     E(BOND)=227.361    E(ANGL)=317.590    |
 | E(IMPR)=82.532     E(VDW )=24.399     E(CDIH)=46.031     E(NOE )=20.104     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1547.177        E(kin)=798.860       temperature=996.294    |
 | Etotal =748.318    grad(E)=64.354     E(BOND)=259.981    E(ANGL)=327.472    |
 | E(IMPR)=82.430     E(VDW )=22.269     E(CDIH)=35.923     E(NOE )=20.242     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1558.600        E(kin)=790.106       temperature=985.377    |
 | Etotal =768.494    grad(E)=59.354     E(BOND)=227.709    E(ANGL)=371.958    |
 | E(IMPR)=72.560     E(VDW )=21.824     E(CDIH)=35.705     E(NOE )=38.739     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1569.504        E(kin)=812.351       temperature=1013.120   |
 | Etotal =757.152    grad(E)=62.968     E(BOND)=220.961    E(ANGL)=376.386    |
 | E(IMPR)=77.108     E(VDW )=21.376     E(CDIH)=30.114     E(NOE )=31.208     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1537.815        E(kin)=798.426       temperature=995.752    |
 | Etotal =739.389    grad(E)=61.941     E(BOND)=236.322    E(ANGL)=357.882    |
 | E(IMPR)=67.899     E(VDW )=20.510     E(CDIH)=34.550     E(NOE )=22.227     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1546.180        E(kin)=797.304       temperature=994.354    |
 | Etotal =748.875    grad(E)=61.690     E(BOND)=237.576    E(ANGL)=354.454    |
 | E(IMPR)=75.772     E(VDW )=19.818     E(CDIH)=47.891     E(NOE )=13.365     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1512.443        E(kin)=812.431       temperature=1013.219   |
 | Etotal =700.011    grad(E)=59.118     E(BOND)=241.299    E(ANGL)=309.685    |
 | E(IMPR)=68.208     E(VDW )=17.676     E(CDIH)=41.626     E(NOE )=21.518     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1515.608        E(kin)=799.484       temperature=997.072    |
 | Etotal =716.125    grad(E)=60.829     E(BOND)=233.030    E(ANGL)=341.088    |
 | E(IMPR)=68.934     E(VDW )=14.759     E(CDIH)=32.267     E(NOE )=26.047     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1524.792        E(kin)=787.567       temperature=982.210    |
 | Etotal =737.225    grad(E)=61.643     E(BOND)=233.481    E(ANGL)=362.368    |
 | E(IMPR)=75.897     E(VDW )=13.946     E(CDIH)=23.872     E(NOE )=27.661     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1531.229        E(kin)=814.210       temperature=1015.438   |
 | Etotal =717.019    grad(E)=61.693     E(BOND)=237.693    E(ANGL)=330.650    |
 | E(IMPR)=67.134     E(VDW )=14.057     E(CDIH)=21.049     E(NOE )=46.437     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1540.713        E(kin)=786.866       temperature=981.336    |
 | Etotal =753.847    grad(E)=62.763     E(BOND)=208.835    E(ANGL)=375.892    |
 | E(IMPR)=81.930     E(VDW )=16.606     E(CDIH)=19.427     E(NOE )=51.158     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1566.650        E(kin)=803.201       temperature=1001.707   |
 | Etotal =763.449    grad(E)=62.840     E(BOND)=254.460    E(ANGL)=354.396    |
 | E(IMPR)=75.128     E(VDW )=17.976     E(CDIH)=23.314     E(NOE )=38.175     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1547.158        E(kin)=803.740       temperature=1002.381   |
 | Etotal =743.418    grad(E)=63.455     E(BOND)=261.512    E(ANGL)=336.257    |
 | E(IMPR)=71.818     E(VDW )=18.218     E(CDIH)=32.883     E(NOE )=22.730     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1533.757        E(kin)=749.345       temperature=934.542    |
 | Etotal =784.412    grad(E)=63.961     E(BOND)=267.760    E(ANGL)=362.784    |
 | E(IMPR)=74.476     E(VDW )=19.134     E(CDIH)=36.576     E(NOE )=23.682     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1523.781        E(kin)=793.360       temperature=989.435    |
 | Etotal =730.421    grad(E)=59.346     E(BOND)=215.402    E(ANGL)=368.126    |
 | E(IMPR)=63.043     E(VDW )=18.794     E(CDIH)=38.755     E(NOE )=26.302     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1539.214        E(kin)=855.344       temperature=1066.738   |
 | Etotal =683.870    grad(E)=58.372     E(BOND)=222.452    E(ANGL)=303.328    |
 | E(IMPR)=78.059     E(VDW )=19.726     E(CDIH)=37.438     E(NOE )=22.867     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1526.813        E(kin)=808.513       temperature=1008.333   |
 | Etotal =718.300    grad(E)=61.843     E(BOND)=232.148    E(ANGL)=341.657    |
 | E(IMPR)=67.320     E(VDW )=19.688     E(CDIH)=35.691     E(NOE )=21.795     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1534.993        E(kin)=837.039       temperature=1043.909   |
 | Etotal =697.954    grad(E)=60.394     E(BOND)=224.415    E(ANGL)=340.137    |
 | E(IMPR)=71.177     E(VDW )=18.901     E(CDIH)=35.889     E(NOE )=7.435      |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1535.535        E(kin)=805.210       temperature=1004.213   |
 | Etotal =730.325    grad(E)=63.152     E(BOND)=243.404    E(ANGL)=343.294    |
 | E(IMPR)=80.693     E(VDW )=20.352     E(CDIH)=32.544     E(NOE )=10.038     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1560.473        E(kin)=792.744       temperature=988.667    |
 | Etotal =767.728    grad(E)=60.245     E(BOND)=219.789    E(ANGL)=354.706    |
 | E(IMPR)=95.052     E(VDW )=21.673     E(CDIH)=52.469     E(NOE )=24.039     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1583.371        E(kin)=818.412       temperature=1020.678   |
 | Etotal =764.958    grad(E)=60.788     E(BOND)=213.919    E(ANGL)=365.519    |
 | E(IMPR)=85.160     E(VDW )=22.053     E(CDIH)=43.827     E(NOE )=34.481     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1580.703        E(kin)=790.036       temperature=985.289    |
 | Etotal =790.667    grad(E)=63.180     E(BOND)=254.874    E(ANGL)=361.118    |
 | E(IMPR)=88.859     E(VDW )=22.623     E(CDIH)=42.206     E(NOE )=20.986     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1565.213        E(kin)=796.724       temperature=993.631    |
 | Etotal =768.489    grad(E)=64.340     E(BOND)=250.585    E(ANGL)=349.609    |
 | E(IMPR)=83.643     E(VDW )=21.440     E(CDIH)=51.798     E(NOE )=11.414     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1566.892        E(kin)=774.337       temperature=965.710    |
 | Etotal =792.555    grad(E)=65.460     E(BOND)=250.960    E(ANGL)=367.601    |
 | E(IMPR)=69.316     E(VDW )=21.136     E(CDIH)=60.710     E(NOE )=22.831     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1593.675        E(kin)=786.941       temperature=981.429    |
 | Etotal =806.734    grad(E)=61.460     E(BOND)=225.637    E(ANGL)=378.219    |
 | E(IMPR)=97.501     E(VDW )=22.202     E(CDIH)=61.704     E(NOE )=21.472     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1611.678        E(kin)=839.941       temperature=1047.528   |
 | Etotal =771.736    grad(E)=64.420     E(BOND)=228.483    E(ANGL)=367.486    |
 | E(IMPR)=77.424     E(VDW )=23.599     E(CDIH)=53.535     E(NOE )=21.210     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1594.489        E(kin)=780.082       temperature=972.875    |
 | Etotal =814.407    grad(E)=62.894     E(BOND)=238.552    E(ANGL)=389.991    |
 | E(IMPR)=93.200     E(VDW )=24.454     E(CDIH)=45.930     E(NOE )=22.279     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1577.619        E(kin)=793.456       temperature=989.555    |
 | Etotal =784.163    grad(E)=66.292     E(BOND)=273.293    E(ANGL)=343.485    |
 | E(IMPR)=76.063     E(VDW )=26.062     E(CDIH)=43.748     E(NOE )=21.511     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1576.405        E(kin)=791.418       temperature=987.013    |
 | Etotal =784.987    grad(E)=64.106     E(BOND)=247.081    E(ANGL)=360.284    |
 | E(IMPR)=67.525     E(VDW )=26.541     E(CDIH)=49.727     E(NOE )=33.828     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1606.147        E(kin)=826.336       temperature=1030.561   |
 | Etotal =779.811    grad(E)=57.996     E(BOND)=204.793    E(ANGL)=383.327    |
 | E(IMPR)=92.006     E(VDW )=26.305     E(CDIH)=58.450     E(NOE )=14.928     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1593.819        E(kin)=826.612       temperature=1030.904   |
 | Etotal =767.207    grad(E)=63.395     E(BOND)=244.065    E(ANGL)=367.241    |
 | E(IMPR)=64.407     E(VDW )=22.446     E(CDIH)=56.646     E(NOE )=12.402     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1583.699        E(kin)=799.677       temperature=997.313    |
 | Etotal =784.022    grad(E)=63.976     E(BOND)=243.782    E(ANGL)=386.321    |
 | E(IMPR)=76.022     E(VDW )=20.110     E(CDIH)=46.390     E(NOE )=11.396     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1581.899        E(kin)=776.179       temperature=968.007    |
 | Etotal =805.721    grad(E)=63.718     E(BOND)=232.866    E(ANGL)=398.615    |
 | E(IMPR)=78.440     E(VDW )=19.357     E(CDIH)=50.465     E(NOE )=25.977     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1615.101        E(kin)=815.449       temperature=1016.983   |
 | Etotal =799.652    grad(E)=64.364     E(BOND)=234.725    E(ANGL)=390.100    |
 | E(IMPR)=76.903     E(VDW )=19.371     E(CDIH)=54.858     E(NOE )=23.695     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1600.470        E(kin)=763.882       temperature=952.672    |
 | Etotal =836.588    grad(E)=65.828     E(BOND)=260.382    E(ANGL)=413.931    |
 | E(IMPR)=80.151     E(VDW )=18.340     E(CDIH)=42.309     E(NOE )=21.475     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1557.676        E(kin)=797.388       temperature=994.458    |
 | Etotal =760.288    grad(E)=62.068     E(BOND)=259.201    E(ANGL)=347.597    |
 | E(IMPR)=79.466     E(VDW )=17.712     E(CDIH)=42.308     E(NOE )=14.005     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1566.643        E(kin)=778.647       temperature=971.085    |
 | Etotal =787.997    grad(E)=62.945     E(BOND)=256.864    E(ANGL)=371.387    |
 | E(IMPR)=82.119     E(VDW )=18.157     E(CDIH)=39.354     E(NOE )=20.115     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1552.093        E(kin)=797.256       temperature=994.294    |
 | Etotal =754.837    grad(E)=63.944     E(BOND)=270.747    E(ANGL)=329.563    |
 | E(IMPR)=76.060     E(VDW )=20.177     E(CDIH)=42.779     E(NOE )=15.512     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1563.614        E(kin)=808.230       temperature=1007.979   |
 | Etotal =755.385    grad(E)=64.808     E(BOND)=274.656    E(ANGL)=335.765    |
 | E(IMPR)=65.298     E(VDW )=21.062     E(CDIH)=45.594     E(NOE )=13.010     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1556.468        E(kin)=813.958       temperature=1015.123   |
 | Etotal =742.510    grad(E)=61.029     E(BOND)=241.604    E(ANGL)=359.151    |
 | E(IMPR)=68.442     E(VDW )=21.062     E(CDIH)=34.588     E(NOE )=17.663     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1540.982        E(kin)=787.030       temperature=981.540    |
 | Etotal =753.952    grad(E)=65.759     E(BOND)=243.252    E(ANGL)=349.812    |
 | E(IMPR)=83.471     E(VDW )=21.090     E(CDIH)=37.604     E(NOE )=18.723     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1567.786        E(kin)=813.576       temperature=1014.647   |
 | Etotal =754.210    grad(E)=62.154     E(BOND)=223.707    E(ANGL)=369.124    |
 | E(IMPR)=77.732     E(VDW )=21.938     E(CDIH)=50.228     E(NOE )=11.480     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1563.142        E(kin)=819.257       temperature=1021.732   |
 | Etotal =743.885    grad(E)=63.390     E(BOND)=239.050    E(ANGL)=356.727    |
 | E(IMPR)=64.405     E(VDW )=21.659     E(CDIH)=43.901     E(NOE )=18.144     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1544.926        E(kin)=815.276       temperature=1016.767   |
 | Etotal =729.650    grad(E)=61.123     E(BOND)=246.778    E(ANGL)=335.024    |
 | E(IMPR)=61.350     E(VDW )=23.097     E(CDIH)=32.655     E(NOE )=30.746     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1530.979        E(kin)=778.979       temperature=971.499    |
 | Etotal =752.000    grad(E)=63.095     E(BOND)=225.053    E(ANGL)=380.013    |
 | E(IMPR)=73.067     E(VDW )=22.027     E(CDIH)=35.193     E(NOE )=16.647     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1558.033        E(kin)=800.021       temperature=997.742    |
 | Etotal =758.011    grad(E)=63.308     E(BOND)=261.168    E(ANGL)=347.357    |
 | E(IMPR)=68.054     E(VDW )=21.051     E(CDIH)=39.990     E(NOE )=20.391     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1559.274        E(kin)=800.427       temperature=998.248    |
 | Etotal =758.848    grad(E)=61.131     E(BOND)=248.412    E(ANGL)=349.971    |
 | E(IMPR)=72.853     E(VDW )=19.329     E(CDIH)=48.743     E(NOE )=19.539     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1556.711        E(kin)=792.955       temperature=988.929    |
 | Etotal =763.757    grad(E)=62.263     E(BOND)=263.815    E(ANGL)=334.210    |
 | E(IMPR)=85.220     E(VDW )=16.395     E(CDIH)=48.538     E(NOE )=15.579     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1569.743        E(kin)=816.391       temperature=1018.158   |
 | Etotal =753.352    grad(E)=60.258     E(BOND)=247.042    E(ANGL)=345.554    |
 | E(IMPR)=81.858     E(VDW )=16.127     E(CDIH)=47.634     E(NOE )=15.136     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1568.046        E(kin)=795.769       temperature=992.440    |
 | Etotal =772.277    grad(E)=62.737     E(BOND)=250.457    E(ANGL)=350.504    |
 | E(IMPR)=87.691     E(VDW )=14.665     E(CDIH)=48.954     E(NOE )=20.006     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1553.858        E(kin)=825.721       temperature=1029.793   |
 | Etotal =728.137    grad(E)=58.057     E(BOND)=222.063    E(ANGL)=368.770    |
 | E(IMPR)=66.983     E(VDW )=15.136     E(CDIH)=43.361     E(NOE )=11.824     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1519.260        E(kin)=785.315       temperature=979.401    |
 | Etotal =733.946    grad(E)=62.409     E(BOND)=239.023    E(ANGL)=323.910    |
 | E(IMPR)=90.083     E(VDW )=18.202     E(CDIH)=45.536     E(NOE )=17.192     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1532.186        E(kin)=792.599       temperature=988.486    |
 | Etotal =739.587    grad(E)=59.616     E(BOND)=186.291    E(ANGL)=384.393    |
 | E(IMPR)=96.132     E(VDW )=19.002     E(CDIH)=39.757     E(NOE )=14.012     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1541.509        E(kin)=807.410       temperature=1006.957   |
 | Etotal =734.099    grad(E)=60.639     E(BOND)=252.904    E(ANGL)=321.178    |
 | E(IMPR)=83.444     E(VDW )=17.921     E(CDIH)=39.827     E(NOE )=18.824     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1550.625        E(kin)=761.051       temperature=949.140    |
 | Etotal =789.574    grad(E)=62.882     E(BOND)=250.659    E(ANGL)=365.328    |
 | E(IMPR)=97.907     E(VDW )=15.520     E(CDIH)=46.728     E(NOE )=13.433     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1532.380        E(kin)=819.001       temperature=1021.413   |
 | Etotal =713.379    grad(E)=59.596     E(BOND)=220.325    E(ANGL)=353.222    |
 | E(IMPR)=67.880     E(VDW )=14.540     E(CDIH)=39.247     E(NOE )=18.164     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1527.102        E(kin)=789.911       temperature=985.133    |
 | Etotal =737.191    grad(E)=62.008     E(BOND)=241.595    E(ANGL)=333.214    |
 | E(IMPR)=76.041     E(VDW )=15.627     E(CDIH)=45.994     E(NOE )=24.721     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1579.358        E(kin)=785.919       temperature=980.154    |
 | Etotal =793.439    grad(E)=60.494     E(BOND)=235.450    E(ANGL)=363.320    |
 | E(IMPR)=87.289     E(VDW )=17.636     E(CDIH)=61.149     E(NOE )=28.595     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1605.782        E(kin)=828.601       temperature=1033.386   |
 | Etotal =777.181    grad(E)=62.902     E(BOND)=244.120    E(ANGL)=366.071    |
 | E(IMPR)=76.914     E(VDW )=21.718     E(CDIH)=47.694     E(NOE )=20.664     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1571.325        E(kin)=804.117       temperature=1002.850   |
 | Etotal =767.208    grad(E)=62.082     E(BOND)=231.329    E(ANGL)=371.431    |
 | E(IMPR)=73.219     E(VDW )=26.975     E(CDIH)=47.803     E(NOE )=16.452     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1590.109        E(kin)=844.020       temperature=1052.616   |
 | Etotal =746.089    grad(E)=61.665     E(BOND)=244.016    E(ANGL)=328.719    |
 | E(IMPR)=81.689     E(VDW )=31.057     E(CDIH)=40.002     E(NOE )=20.608     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1602.218        E(kin)=783.544       temperature=977.193    |
 | Etotal =818.674    grad(E)=61.436     E(BOND)=224.332    E(ANGL)=420.553    |
 | E(IMPR)=87.755     E(VDW )=36.849     E(CDIH)=31.293     E(NOE )=17.892     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1589.692        E(kin)=789.005       temperature=984.004    |
 | Etotal =800.686    grad(E)=63.046     E(BOND)=241.657    E(ANGL)=368.546    |
 | E(IMPR)=72.962     E(VDW )=43.677     E(CDIH)=49.477     E(NOE )=24.368     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1632.320        E(kin)=779.358       temperature=971.972    |
 | Etotal =852.962    grad(E)=61.875     E(BOND)=237.519    E(ANGL)=411.039    |
 | E(IMPR)=101.279    E(VDW )=49.751     E(CDIH)=42.106     E(NOE )=11.269     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1668.930        E(kin)=814.685       temperature=1016.030   |
 | Etotal =854.245    grad(E)=60.772     E(BOND)=260.636    E(ANGL)=388.719    |
 | E(IMPR)=92.116     E(VDW )=50.654     E(CDIH)=40.956     E(NOE )=21.166     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1624.225        E(kin)=800.938       temperature=998.886    |
 | Etotal =823.287    grad(E)=67.242     E(BOND)=286.366    E(ANGL)=351.896    |
 | E(IMPR)=73.724     E(VDW )=45.951     E(CDIH)=41.457     E(NOE )=23.893     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1607.354        E(kin)=815.650       temperature=1017.233   |
 | Etotal =791.704    grad(E)=61.574     E(BOND)=256.119    E(ANGL)=353.619    |
 | E(IMPR)=74.924     E(VDW )=45.122     E(CDIH)=40.692     E(NOE )=21.228     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1618.726        E(kin)=788.305       temperature=983.130    |
 | Etotal =830.421    grad(E)=64.681     E(BOND)=268.381    E(ANGL)=387.753    |
 | E(IMPR)=59.886     E(VDW )=46.873     E(CDIH)=34.926     E(NOE )=32.601     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1629.970        E(kin)=809.924       temperature=1010.092   |
 | Etotal =820.046    grad(E)=63.525     E(BOND)=254.214    E(ANGL)=387.057    |
 | E(IMPR)=69.634     E(VDW )=43.184     E(CDIH)=30.641     E(NOE )=35.316     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1641.997        E(kin)=777.704       temperature=969.909    |
 | Etotal =864.293    grad(E)=63.822     E(BOND)=258.453    E(ANGL)=404.008    |
 | E(IMPR)=88.086     E(VDW )=44.538     E(CDIH)=33.413     E(NOE )=35.796     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1655.552        E(kin)=817.104       temperature=1019.047   |
 | Etotal =838.448    grad(E)=63.807     E(BOND)=257.071    E(ANGL)=386.379    |
 | E(IMPR)=79.352     E(VDW )=42.802     E(CDIH)=36.138     E(NOE )=36.706     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1650.837        E(kin)=797.796       temperature=994.967    |
 | Etotal =853.041    grad(E)=64.873     E(BOND)=243.935    E(ANGL)=407.795    |
 | E(IMPR)=98.431     E(VDW )=39.565     E(CDIH)=39.820     E(NOE )=23.496     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1653.052        E(kin)=798.544       temperature=995.900    |
 | Etotal =854.508    grad(E)=64.343     E(BOND)=266.546    E(ANGL)=393.627    |
 | E(IMPR)=79.776     E(VDW )=36.526     E(CDIH)=35.958     E(NOE )=42.075     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1605.078        E(kin)=825.724       temperature=1029.797   |
 | Etotal =779.355    grad(E)=60.760     E(BOND)=214.556    E(ANGL)=379.580    |
 | E(IMPR)=73.890     E(VDW )=34.680     E(CDIH)=45.339     E(NOE )=31.309     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1584.806        E(kin)=801.915       temperature=1000.104   |
 | Etotal =782.891    grad(E)=61.429     E(BOND)=258.145    E(ANGL)=351.021    |
 | E(IMPR)=68.160     E(VDW )=32.793     E(CDIH)=47.972     E(NOE )=24.800     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1602.747        E(kin)=784.942       temperature=978.937    |
 | Etotal =817.805    grad(E)=63.964     E(BOND)=261.275    E(ANGL)=376.829    |
 | E(IMPR)=70.226     E(VDW )=30.517     E(CDIH)=42.600     E(NOE )=36.359     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1605.387        E(kin)=834.774       temperature=1041.084   |
 | Etotal =770.613    grad(E)=60.181     E(BOND)=251.966    E(ANGL)=347.886    |
 | E(IMPR)=79.580     E(VDW )=27.952     E(CDIH)=46.442     E(NOE )=16.788     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1613.017        E(kin)=789.132       temperature=984.162    |
 | Etotal =823.885    grad(E)=65.593     E(BOND)=289.553    E(ANGL)=359.355    |
 | E(IMPR)=67.908     E(VDW )=26.590     E(CDIH)=48.542     E(NOE )=31.937     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1638.540        E(kin)=794.599       temperature=990.980    |
 | Etotal =843.940    grad(E)=64.232     E(BOND)=250.313    E(ANGL)=395.147    |
 | E(IMPR)=82.042     E(VDW )=26.252     E(CDIH)=52.473     E(NOE )=37.714     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1627.507        E(kin)=727.558       temperature=907.370    |
 | Etotal =899.949    grad(E)=67.910     E(BOND)=304.064    E(ANGL)=430.749    |
 | E(IMPR)=73.724     E(VDW )=28.358     E(CDIH)=47.350     E(NOE )=15.704     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1615.935        E(kin)=797.439       temperature=994.522    |
 | Etotal =818.495    grad(E)=65.032     E(BOND)=277.204    E(ANGL)=367.410    |
 | E(IMPR)=73.445     E(VDW )=28.597     E(CDIH)=49.830     E(NOE )=22.009     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1609.304        E(kin)=792.936       temperature=988.907    |
 | Etotal =816.368    grad(E)=66.487     E(BOND)=264.152    E(ANGL)=370.482    |
 | E(IMPR)=70.506     E(VDW )=30.092     E(CDIH)=48.636     E(NOE )=32.499     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1617.665        E(kin)=799.539       temperature=997.141    |
 | Etotal =818.126    grad(E)=64.167     E(BOND)=261.872    E(ANGL)=375.582    |
 | E(IMPR)=79.140     E(VDW )=29.160     E(CDIH)=55.934     E(NOE )=16.437     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1625.691        E(kin)=790.330       temperature=985.655    |
 | Etotal =835.361    grad(E)=63.433     E(BOND)=248.531    E(ANGL)=407.211    |
 | E(IMPR)=81.712     E(VDW )=28.600     E(CDIH)=51.571     E(NOE )=17.735     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1636.124        E(kin)=794.131       temperature=990.397    |
 | Etotal =841.992    grad(E)=67.494     E(BOND)=259.019    E(ANGL)=419.407    |
 | E(IMPR)=78.415     E(VDW )=26.912     E(CDIH)=46.525     E(NOE )=11.715     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1607.918        E(kin)=822.850       temperature=1026.213   |
 | Etotal =785.068    grad(E)=62.123     E(BOND)=252.885    E(ANGL)=356.887    |
 | E(IMPR)=64.584     E(VDW )=25.662     E(CDIH)=50.465     E(NOE )=34.585     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1616.159        E(kin)=811.841       temperature=1012.483   |
 | Etotal =804.318    grad(E)=62.604     E(BOND)=247.370    E(ANGL)=373.041    |
 | E(IMPR)=87.392     E(VDW )=24.088     E(CDIH)=52.313     E(NOE )=20.115     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1636.341        E(kin)=779.614       temperature=972.292    |
 | Etotal =856.727    grad(E)=64.476     E(BOND)=278.295    E(ANGL)=369.557    |
 | E(IMPR)=88.163     E(VDW )=21.889     E(CDIH)=51.317     E(NOE )=47.506     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1621.363        E(kin)=806.061       temperature=1005.275   |
 | Etotal =815.301    grad(E)=60.730     E(BOND)=254.278    E(ANGL)=394.062    |
 | E(IMPR)=74.137     E(VDW )=20.203     E(CDIH)=39.744     E(NOE )=32.878     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1592.995        E(kin)=811.727       temperature=1012.341   |
 | Etotal =781.269    grad(E)=64.723     E(BOND)=250.180    E(ANGL)=385.717    |
 | E(IMPR)=66.125     E(VDW )=19.254     E(CDIH)=41.751     E(NOE )=18.242     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1576.334        E(kin)=837.188       temperature=1044.095   |
 | Etotal =739.146    grad(E)=60.423     E(BOND)=237.631    E(ANGL)=335.693    |
 | E(IMPR)=81.865     E(VDW )=20.365     E(CDIH)=43.078     E(NOE )=20.514     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1590.625        E(kin)=793.198       temperature=989.233    |
 | Etotal =797.427    grad(E)=63.960     E(BOND)=250.069    E(ANGL)=363.939    |
 | E(IMPR)=97.058     E(VDW )=22.655     E(CDIH)=47.013     E(NOE )=16.692     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1576.948        E(kin)=812.123       temperature=1012.836   |
 | Etotal =764.824    grad(E)=63.103     E(BOND)=252.359    E(ANGL)=346.134    |
 | E(IMPR)=76.024     E(VDW )=23.262     E(CDIH)=52.086     E(NOE )=14.959     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1576.691        E(kin)=805.285       temperature=1004.307   |
 | Etotal =771.406    grad(E)=63.165     E(BOND)=260.333    E(ANGL)=350.842    |
 | E(IMPR)=77.019     E(VDW )=23.106     E(CDIH)=45.872     E(NOE )=14.234     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1614.925        E(kin)=746.885       temperature=931.474    |
 | Etotal =868.040    grad(E)=68.235     E(BOND)=294.473    E(ANGL)=390.496    |
 | E(IMPR)=79.596     E(VDW )=23.459     E(CDIH)=43.923     E(NOE )=36.094     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1615.894        E(kin)=821.166       temperature=1024.113   |
 | Etotal =794.728    grad(E)=62.674     E(BOND)=247.374    E(ANGL)=343.331    |
 | E(IMPR)=101.366    E(VDW )=22.731     E(CDIH)=51.377     E(NOE )=28.550     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1572.706        E(kin)=765.893       temperature=955.179    |
 | Etotal =806.813    grad(E)=65.324     E(BOND)=267.710    E(ANGL)=348.514    |
 | E(IMPR)=97.551     E(VDW )=22.709     E(CDIH)=48.436     E(NOE )=21.892     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1549.789        E(kin)=832.096       temperature=1037.744   |
 | Etotal =717.693    grad(E)=62.182     E(BOND)=242.910    E(ANGL)=324.793    |
 | E(IMPR)=61.991     E(VDW )=23.409     E(CDIH)=46.636     E(NOE )=17.953     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1585.956        E(kin)=789.425       temperature=984.527    |
 | Etotal =796.531    grad(E)=66.313     E(BOND)=253.701    E(ANGL)=383.429    |
 | E(IMPR)=82.338     E(VDW )=23.601     E(CDIH)=45.172     E(NOE )=8.289      |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1567.926        E(kin)=813.501       temperature=1014.554   |
 | Etotal =754.424    grad(E)=64.688     E(BOND)=260.322    E(ANGL)=357.109    |
 | E(IMPR)=70.165     E(VDW )=20.655     E(CDIH)=32.854     E(NOE )=13.319     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1591.198        E(kin)=842.609       temperature=1050.855   |
 | Etotal =748.589    grad(E)=63.037     E(BOND)=251.356    E(ANGL)=332.241    |
 | E(IMPR)=95.958     E(VDW )=17.813     E(CDIH)=28.264     E(NOE )=22.956     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1607.788        E(kin)=760.804       temperature=948.832    |
 | Etotal =846.984    grad(E)=66.495     E(BOND)=286.396    E(ANGL)=366.891    |
 | E(IMPR)=113.756    E(VDW )=17.686     E(CDIH)=32.936     E(NOE )=29.319     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1639.020        E(kin)=860.348       temperature=1072.979   |
 | Etotal =778.672    grad(E)=65.482     E(BOND)=248.514    E(ANGL)=358.308    |
 | E(IMPR)=92.182     E(VDW )=18.655     E(CDIH)=38.878     E(NOE )=22.136     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1599.227        E(kin)=838.932       temperature=1046.270   |
 | Etotal =760.294    grad(E)=64.516     E(BOND)=257.446    E(ANGL)=347.388    |
 | E(IMPR)=78.825     E(VDW )=19.427     E(CDIH)=44.688     E(NOE )=12.521     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1619.076        E(kin)=819.242       temperature=1021.713   |
 | Etotal =799.834    grad(E)=67.044     E(BOND)=260.907    E(ANGL)=393.366    |
 | E(IMPR)=72.355     E(VDW )=18.475     E(CDIH)=43.080     E(NOE )=11.650     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1581.216        E(kin)=830.346       temperature=1035.561   |
 | Etotal =750.870    grad(E)=65.177     E(BOND)=264.290    E(ANGL)=336.442    |
 | E(IMPR)=74.802     E(VDW )=17.201     E(CDIH)=44.742     E(NOE )=13.393     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1581.108        E(kin)=788.861       temperature=983.824    |
 | Etotal =792.247    grad(E)=65.043     E(BOND)=263.106    E(ANGL)=380.145    |
 | E(IMPR)=78.696     E(VDW )=16.404     E(CDIH)=44.989     E(NOE )=8.907      |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1578.523        E(kin)=812.132       temperature=1012.846   |
 | Etotal =766.391    grad(E)=62.955     E(BOND)=248.127    E(ANGL)=361.440    |
 | E(IMPR)=71.869     E(VDW )=14.863     E(CDIH)=49.211     E(NOE )=20.881     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1591.003        E(kin)=813.985       temperature=1015.157   |
 | Etotal =777.019    grad(E)=66.453     E(BOND)=256.094    E(ANGL)=349.474    |
 | E(IMPR)=89.966     E(VDW )=16.552     E(CDIH)=43.218     E(NOE )=21.715     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1614.544        E(kin)=796.039       temperature=992.776    |
 | Etotal =818.504    grad(E)=67.850     E(BOND)=256.321    E(ANGL)=394.585    |
 | E(IMPR)=88.500     E(VDW )=17.981     E(CDIH)=49.341     E(NOE )=11.776     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1593.830        E(kin)=808.479       temperature=1008.290   |
 | Etotal =785.351    grad(E)=65.413     E(BOND)=290.479    E(ANGL)=350.097    |
 | E(IMPR)=78.582     E(VDW )=18.608     E(CDIH)=38.054     E(NOE )=9.531      |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1579.627        E(kin)=780.863       temperature=973.849    |
 | Etotal =798.764    grad(E)=65.278     E(BOND)=264.629    E(ANGL)=369.632    |
 | E(IMPR)=82.720     E(VDW )=20.249     E(CDIH)=37.773     E(NOE )=23.760     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1595.897        E(kin)=800.258       temperature=998.038    |
 | Etotal =795.639    grad(E)=64.101     E(BOND)=252.686    E(ANGL)=392.424    |
 | E(IMPR)=69.585     E(VDW )=20.144     E(CDIH)=48.215     E(NOE )=12.585     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1615.864        E(kin)=813.705       temperature=1014.807   |
 | Etotal =802.159    grad(E)=64.145     E(BOND)=267.615    E(ANGL)=395.963    |
 | E(IMPR)=61.384     E(VDW )=19.827     E(CDIH)=40.580     E(NOE )=16.790     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1591.106        E(kin)=809.683       temperature=1009.792   |
 | Etotal =781.423    grad(E)=67.368     E(BOND)=280.215    E(ANGL)=346.685    |
 | E(IMPR)=81.892     E(VDW )=20.008     E(CDIH)=34.718     E(NOE )=17.904     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1605.344        E(kin)=816.709       temperature=1018.554   |
 | Etotal =788.635    grad(E)=62.368     E(BOND)=223.214    E(ANGL)=383.530    |
 | E(IMPR)=97.802     E(VDW )=19.869     E(CDIH)=37.091     E(NOE )=27.130     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1597.865        E(kin)=792.588       temperature=988.472    |
 | Etotal =805.277    grad(E)=66.313     E(BOND)=288.138    E(ANGL)=364.008    |
 | E(IMPR)=82.446     E(VDW )=20.577     E(CDIH)=37.470     E(NOE )=12.639     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1613.488        E(kin)=837.442       temperature=1044.412   |
 | Etotal =776.045    grad(E)=61.628     E(BOND)=246.689    E(ANGL)=366.188    |
 | E(IMPR)=89.261     E(VDW )=21.224     E(CDIH)=37.997     E(NOE )=14.686     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1604.562        E(kin)=777.355       temperature=969.474    |
 | Etotal =827.207    grad(E)=69.994     E(BOND)=293.864    E(ANGL)=380.989    |
 | E(IMPR)=78.313     E(VDW )=20.835     E(CDIH)=32.670     E(NOE )=20.536     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1597.661        E(kin)=810.542       temperature=1010.863   |
 | Etotal =787.119    grad(E)=65.962     E(BOND)=254.867    E(ANGL)=377.058    |
 | E(IMPR)=84.452     E(VDW )=21.361     E(CDIH)=33.361     E(NOE )=16.021     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1605.673        E(kin)=804.884       temperature=1003.807   |
 | Etotal =800.789    grad(E)=64.006     E(BOND)=251.498    E(ANGL)=376.843    |
 | E(IMPR)=85.219     E(VDW )=20.664     E(CDIH)=47.337     E(NOE )=19.229     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1626.904        E(kin)=787.259       temperature=981.826    |
 | Etotal =839.645    grad(E)=69.282     E(BOND)=278.150    E(ANGL)=389.755    |
 | E(IMPR)=61.753     E(VDW )=20.484     E(CDIH)=53.277     E(NOE )=36.226     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1610.681        E(kin)=851.450       temperature=1061.882   |
 | Etotal =759.230    grad(E)=65.044     E(BOND)=264.442    E(ANGL)=343.416    |
 | E(IMPR)=71.318     E(VDW )=20.237     E(CDIH)=44.875     E(NOE )=14.943     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1609.671        E(kin)=840.310       temperature=1047.989   |
 | Etotal =769.361    grad(E)=65.375     E(BOND)=236.272    E(ANGL)=382.598    |
 | E(IMPR)=73.008     E(VDW )=19.441     E(CDIH)=45.589     E(NOE )=12.452     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1609.763        E(kin)=810.679       temperature=1011.034   |
 | Etotal =799.084    grad(E)=67.194     E(BOND)=289.116    E(ANGL)=378.537    |
 | E(IMPR)=49.119     E(VDW )=16.798     E(CDIH)=56.140     E(NOE )=9.374      |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1623.079        E(kin)=813.331       temperature=1014.341   |
 | Etotal =809.748    grad(E)=64.818     E(BOND)=248.390    E(ANGL)=398.880    |
 | E(IMPR)=72.092     E(VDW )=17.461     E(CDIH)=61.140     E(NOE )=11.785     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1621.175        E(kin)=788.573       temperature=983.465    |
 | Etotal =832.601    grad(E)=65.210     E(BOND)=269.198    E(ANGL)=391.206    |
 | E(IMPR)=85.497     E(VDW )=18.888     E(CDIH)=51.078     E(NOE )=16.734     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1618.711        E(kin)=756.001       temperature=942.843    |
 | Etotal =862.710    grad(E)=69.568     E(BOND)=303.318    E(ANGL)=386.010    |
 | E(IMPR)=81.280     E(VDW )=19.550     E(CDIH)=54.863     E(NOE )=17.689     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1620.665        E(kin)=800.638       temperature=998.512    |
 | Etotal =820.027    grad(E)=66.749     E(BOND)=278.456    E(ANGL)=365.817    |
 | E(IMPR)=76.463     E(VDW )=17.728     E(CDIH)=65.373     E(NOE )=16.190     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1609.491        E(kin)=807.918       temperature=1007.591   |
 | Etotal =801.572    grad(E)=65.039     E(BOND)=287.616    E(ANGL)=333.420    |
 | E(IMPR)=96.411     E(VDW )=15.571     E(CDIH)=56.353     E(NOE )=12.202     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1624.862        E(kin)=823.126       temperature=1026.557   |
 | Etotal =801.736    grad(E)=64.240     E(BOND)=265.231    E(ANGL)=355.286    |
 | E(IMPR)=98.225     E(VDW )=16.356     E(CDIH)=49.813     E(NOE )=16.826     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1627.267        E(kin)=829.589       temperature=1034.617   |
 | Etotal =797.678    grad(E)=67.378     E(BOND)=265.759    E(ANGL)=364.239    |
 | E(IMPR)=86.896     E(VDW )=17.088     E(CDIH)=51.843     E(NOE )=11.854     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1619.637        E(kin)=807.328       temperature=1006.855   |
 | Etotal =812.309    grad(E)=65.403     E(BOND)=250.565    E(ANGL)=385.180    |
 | E(IMPR)=86.993     E(VDW )=17.722     E(CDIH)=58.591     E(NOE )=13.258     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1603.286        E(kin)=831.455       temperature=1036.945   |
 | Etotal =771.831    grad(E)=61.363     E(BOND)=252.852    E(ANGL)=346.106    |
 | E(IMPR)=83.731     E(VDW )=16.602     E(CDIH)=60.977     E(NOE )=11.563     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1604.946        E(kin)=810.428       temperature=1010.721   |
 | Etotal =794.518    grad(E)=66.083     E(BOND)=264.647    E(ANGL)=378.242    |
 | E(IMPR)=75.147     E(VDW )=15.565     E(CDIH)=47.776     E(NOE )=13.141     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1616.952        E(kin)=831.243       temperature=1036.680   |
 | Etotal =785.710    grad(E)=65.410     E(BOND)=262.674    E(ANGL)=367.037    |
 | E(IMPR)=85.363     E(VDW )=15.001     E(CDIH)=43.125     E(NOE )=12.511     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1606.620        E(kin)=785.236       temperature=979.303    |
 | Etotal =821.384    grad(E)=67.756     E(BOND)=279.648    E(ANGL)=380.220    |
 | E(IMPR)=81.361     E(VDW )=14.195     E(CDIH)=49.181     E(NOE )=16.779     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1601.021        E(kin)=808.443       temperature=1008.246   |
 | Etotal =792.577    grad(E)=65.793     E(BOND)=248.838    E(ANGL)=381.254    |
 | E(IMPR)=78.605     E(VDW )=13.889     E(CDIH)=51.829     E(NOE )=18.162     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1591.846        E(kin)=796.516       temperature=993.371    |
 | Etotal =795.330    grad(E)=67.498     E(BOND)=279.752    E(ANGL)=364.625    |
 | E(IMPR)=82.692     E(VDW )=13.884     E(CDIH)=45.948     E(NOE )=8.428      |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1606.656        E(kin)=817.010       temperature=1018.929   |
 | Etotal =789.646    grad(E)=63.848     E(BOND)=274.784    E(ANGL)=361.032    |
 | E(IMPR)=75.518     E(VDW )=13.231     E(CDIH)=47.104     E(NOE )=17.977     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1610.066        E(kin)=796.994       temperature=993.967    |
 | Etotal =813.072    grad(E)=62.958     E(BOND)=233.045    E(ANGL)=411.309    |
 | E(IMPR)=79.476     E(VDW )=14.046     E(CDIH)=57.035     E(NOE )=18.161     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1574.242        E(kin)=795.199       temperature=991.728    |
 | Etotal =779.043    grad(E)=63.817     E(BOND)=238.401    E(ANGL)=394.661    |
 | E(IMPR)=69.780     E(VDW )=13.124     E(CDIH)=41.348     E(NOE )=21.729     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1581.032        E(kin)=797.409       temperature=994.485    |
 | Etotal =783.623    grad(E)=65.196     E(BOND)=248.313    E(ANGL)=394.425    |
 | E(IMPR)=73.079     E(VDW )=13.157     E(CDIH)=38.038     E(NOE )=16.612     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1579.562        E(kin)=789.403       temperature=984.500    |
 | Etotal =790.159    grad(E)=65.409     E(BOND)=263.259    E(ANGL)=389.815    |
 | E(IMPR)=77.867     E(VDW )=14.313     E(CDIH)=32.946     E(NOE )=11.959     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1572.240        E(kin)=789.394       temperature=984.489    |
 | Etotal =782.846    grad(E)=63.556     E(BOND)=249.890    E(ANGL)=387.623    |
 | E(IMPR)=83.075     E(VDW )=15.391     E(CDIH)=30.302     E(NOE )=16.564     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1575.753        E(kin)=875.004       temperature=1091.257   |
 | Etotal =700.749    grad(E)=61.625     E(BOND)=246.221    E(ANGL)=336.947    |
 | E(IMPR)=63.214     E(VDW )=15.430     E(CDIH)=23.928     E(NOE )=15.008     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1574.588        E(kin)=820.788       temperature=1023.642   |
 | Etotal =753.799    grad(E)=63.111     E(BOND)=227.187    E(ANGL)=389.774    |
 | E(IMPR)=75.240     E(VDW )=15.949     E(CDIH)=29.577     E(NOE )=16.072     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1582.214        E(kin)=799.415       temperature=996.986    |
 | Etotal =782.799    grad(E)=65.569     E(BOND)=251.161    E(ANGL)=379.960    |
 | E(IMPR)=81.678     E(VDW )=17.149     E(CDIH)=30.395     E(NOE )=22.456     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1558.445        E(kin)=831.181       temperature=1036.603   |
 | Etotal =727.264    grad(E)=62.451     E(BOND)=234.718    E(ANGL)=342.368    |
 | E(IMPR)=89.520     E(VDW )=19.175     E(CDIH)=30.771     E(NOE )=10.712     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1597.470        E(kin)=805.246       temperature=1004.258   |
 | Etotal =792.224    grad(E)=65.954     E(BOND)=263.115    E(ANGL)=388.826    |
 | E(IMPR)=67.998     E(VDW )=19.135     E(CDIH)=33.410     E(NOE )=19.741     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1558.284        E(kin)=776.334       temperature=968.200    |
 | Etotal =781.950    grad(E)=68.072     E(BOND)=285.002    E(ANGL)=384.280    |
 | E(IMPR)=46.884     E(VDW )=20.029     E(CDIH)=28.777     E(NOE )=16.979     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1602.662        E(kin)=791.127       temperature=986.649    |
 | Etotal =811.535    grad(E)=66.026     E(BOND)=272.339    E(ANGL)=388.834    |
 | E(IMPR)=87.259     E(VDW )=21.266     E(CDIH)=31.503     E(NOE )=10.333     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1603.967        E(kin)=824.158       temperature=1027.845   |
 | Etotal =779.809    grad(E)=66.236     E(BOND)=255.970    E(ANGL)=376.483    |
 | E(IMPR)=76.930     E(VDW )=22.938     E(CDIH)=33.579     E(NOE )=13.908     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1625.345        E(kin)=794.501       temperature=990.857    |
 | Etotal =830.845    grad(E)=69.105     E(BOND)=304.689    E(ANGL)=355.529    |
 | E(IMPR)=92.129     E(VDW )=26.087     E(CDIH)=39.282     E(NOE )=13.129     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1584.972        E(kin)=835.245       temperature=1041.672   |
 | Etotal =749.727    grad(E)=63.770     E(BOND)=272.688    E(ANGL)=331.151    |
 | E(IMPR)=79.057     E(VDW )=29.292     E(CDIH)=28.767     E(NOE )=8.771      |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1605.643        E(kin)=801.085       temperature=999.069    |
 | Etotal =804.558    grad(E)=68.855     E(BOND)=269.481    E(ANGL)=370.099    |
 | E(IMPR)=81.513     E(VDW )=30.842     E(CDIH)=34.679     E(NOE )=17.942     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1600.008        E(kin)=821.698       temperature=1024.777   |
 | Etotal =778.310    grad(E)=63.529     E(BOND)=288.792    E(ANGL)=325.157    |
 | E(IMPR)=75.168     E(VDW )=32.486     E(CDIH)=36.601     E(NOE )=20.105     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1640.323        E(kin)=770.622       temperature=961.077    |
 | Etotal =869.701    grad(E)=68.122     E(BOND)=294.939    E(ANGL)=410.902    |
 | E(IMPR)=79.381     E(VDW )=33.554     E(CDIH)=33.650     E(NOE )=17.275     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1629.703        E(kin)=799.533       temperature=997.134    |
 | Etotal =830.170    grad(E)=66.533     E(BOND)=302.995    E(ANGL)=363.756    |
 | E(IMPR)=71.979     E(VDW )=33.465     E(CDIH)=36.648     E(NOE )=21.327     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1636.456        E(kin)=794.953       temperature=991.422    |
 | Etotal =841.503    grad(E)=64.480     E(BOND)=273.287    E(ANGL)=382.399    |
 | E(IMPR)=92.541     E(VDW )=30.995     E(CDIH)=40.476     E(NOE )=21.804     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1621.354        E(kin)=799.158       temperature=996.666    |
 | Etotal =822.196    grad(E)=66.770     E(BOND)=283.935    E(ANGL)=375.865    |
 | E(IMPR)=94.730     E(VDW )=29.116     E(CDIH)=27.463     E(NOE )=11.086     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1612.759        E(kin)=785.384       temperature=979.488    |
 | Etotal =827.374    grad(E)=66.266     E(BOND)=247.592    E(ANGL)=417.877    |
 | E(IMPR)=86.041     E(VDW )=27.946     E(CDIH)=30.315     E(NOE )=17.603     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1627.949        E(kin)=826.934       temperature=1031.306   |
 | Etotal =801.015    grad(E)=65.493     E(BOND)=261.783    E(ANGL)=380.882    |
 | E(IMPR)=68.314     E(VDW )=29.869     E(CDIH)=31.184     E(NOE )=28.984     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1633.057        E(kin)=809.933       temperature=1010.104   |
 | Etotal =823.124    grad(E)=66.190     E(BOND)=275.612    E(ANGL)=372.240    |
 | E(IMPR)=85.313     E(VDW )=33.307     E(CDIH)=29.491     E(NOE )=27.160     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1646.569        E(kin)=752.745       temperature=938.782    |
 | Etotal =893.823    grad(E)=68.649     E(BOND)=275.107    E(ANGL)=425.551    |
 | E(IMPR)=101.597    E(VDW )=35.269     E(CDIH)=28.282     E(NOE )=28.016     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1634.278        E(kin)=787.007       temperature=981.512    |
 | Etotal =847.271    grad(E)=66.901     E(BOND)=286.128    E(ANGL)=377.183    |
 | E(IMPR)=97.008     E(VDW )=33.759     E(CDIH)=37.693     E(NOE )=15.500     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1618.998        E(kin)=773.070       temperature=964.131    |
 | Etotal =845.928    grad(E)=66.607     E(BOND)=256.588    E(ANGL)=406.914    |
 | E(IMPR)=71.099     E(VDW )=30.463     E(CDIH)=51.902     E(NOE )=28.961     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1624.478        E(kin)=799.829       temperature=997.503    |
 | Etotal =824.649    grad(E)=64.651     E(BOND)=251.523    E(ANGL)=364.684    |
 | E(IMPR)=113.926    E(VDW )=26.261     E(CDIH)=37.923     E(NOE )=30.331     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1598.824        E(kin)=835.844       temperature=1042.418   |
 | Etotal =762.980    grad(E)=65.021     E(BOND)=279.368    E(ANGL)=339.925    |
 | E(IMPR)=73.937     E(VDW )=25.659     E(CDIH)=39.460     E(NOE )=4.632      |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1585.501        E(kin)=788.877       temperature=983.844    |
 | Etotal =796.624    grad(E)=63.834     E(BOND)=244.765    E(ANGL)=375.615    |
 | E(IMPR)=88.131     E(VDW )=26.278     E(CDIH)=43.705     E(NOE )=18.130     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3020.501        E(kin)=778.387       temperature=970.761    |
 | Etotal =2242.115   grad(E)=161.391    E(BOND)=283.009    E(ANGL)=1005.097   |
 | E(IMPR)=865.111    E(VDW )=26.924     E(CDIH)=41.537     E(NOE )=20.437     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1876.083        E(kin)=875.323       temperature=1091.654   |
 | Etotal =1000.761   grad(E)=106.539    E(BOND)=260.315    E(ANGL)=443.242    |
 | E(IMPR)=223.860    E(VDW )=25.490     E(CDIH)=30.007     E(NOE )=17.847     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1744.755        E(kin)=829.971       temperature=1035.093   |
 | Etotal =914.784    grad(E)=102.151    E(BOND)=260.458    E(ANGL)=418.374    |
 | E(IMPR)=154.563    E(VDW )=23.486     E(CDIH)=29.509     E(NOE )=28.394     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1739.687        E(kin)=813.043       temperature=1013.982   |
 | Etotal =926.644    grad(E)=98.561     E(BOND)=287.050    E(ANGL)=405.648    |
 | E(IMPR)=150.036    E(VDW )=22.733     E(CDIH)=37.332     E(NOE )=23.844     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1732.275        E(kin)=825.029       temperature=1028.930   |
 | Etotal =907.247    grad(E)=98.942     E(BOND)=265.001    E(ANGL)=417.828    |
 | E(IMPR)=135.018    E(VDW )=22.251     E(CDIH)=43.341     E(NOE )=23.807     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1708.650        E(kin)=753.691       temperature=939.962    |
 | Etotal =954.959    grad(E)=97.316     E(BOND)=275.577    E(ANGL)=432.587    |
 | E(IMPR)=156.837    E(VDW )=22.913     E(CDIH)=37.673     E(NOE )=29.371     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1704.003        E(kin)=799.141       temperature=996.644    |
 | Etotal =904.862    grad(E)=97.447     E(BOND)=267.797    E(ANGL)=424.052    |
 | E(IMPR)=132.438    E(VDW )=25.393     E(CDIH)=40.855     E(NOE )=14.326     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1712.462        E(kin)=816.953       temperature=1018.858   |
 | Etotal =895.509    grad(E)=99.210     E(BOND)=324.864    E(ANGL)=364.793    |
 | E(IMPR)=129.299    E(VDW )=23.542     E(CDIH)=33.830     E(NOE )=19.180     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1704.650        E(kin)=752.288       temperature=938.213    |
 | Etotal =952.362    grad(E)=98.333     E(BOND)=315.194    E(ANGL)=425.984    |
 | E(IMPR)=123.939    E(VDW )=22.913     E(CDIH)=37.980     E(NOE )=26.352     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1726.251        E(kin)=753.945       temperature=940.279    |
 | Etotal =972.305    grad(E)=104.448    E(BOND)=290.172    E(ANGL)=472.982    |
 | E(IMPR)=113.759    E(VDW )=21.538     E(CDIH)=41.651     E(NOE )=32.204     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1701.897        E(kin)=768.538       temperature=958.478    |
 | Etotal =933.359    grad(E)=98.668     E(BOND)=293.000    E(ANGL)=420.483    |
 | E(IMPR)=134.926    E(VDW )=21.018     E(CDIH)=37.404     E(NOE )=26.528     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1706.445        E(kin)=798.062       temperature=995.299    |
 | Etotal =908.383    grad(E)=100.799    E(BOND)=270.610    E(ANGL)=444.089    |
 | E(IMPR)=107.490    E(VDW )=20.628     E(CDIH)=38.242     E(NOE )=27.324     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1722.462        E(kin)=791.823       temperature=987.518    |
 | Etotal =930.639    grad(E)=101.581    E(BOND)=291.604    E(ANGL)=422.657    |
 | E(IMPR)=123.504    E(VDW )=22.737     E(CDIH)=40.108     E(NOE )=30.028     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1708.949        E(kin)=773.780       temperature=965.016    |
 | Etotal =935.170    grad(E)=100.512    E(BOND)=319.151    E(ANGL)=416.294    |
 | E(IMPR)=125.903    E(VDW )=24.364     E(CDIH)=35.942     E(NOE )=13.514     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1718.803        E(kin)=755.860       temperature=942.667    |
 | Etotal =962.943    grad(E)=102.243    E(BOND)=352.467    E(ANGL)=411.287    |
 | E(IMPR)=112.312    E(VDW )=24.210     E(CDIH)=37.863     E(NOE )=24.804     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1685.377        E(kin)=813.072       temperature=1014.019   |
 | Etotal =872.305    grad(E)=93.285     E(BOND)=257.394    E(ANGL)=411.354    |
 | E(IMPR)=118.438    E(VDW )=21.489     E(CDIH)=32.956     E(NOE )=30.673     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1689.925        E(kin)=787.769       temperature=982.462    |
 | Etotal =902.156    grad(E)=96.124     E(BOND)=294.671    E(ANGL)=411.166    |
 | E(IMPR)=121.754    E(VDW )=19.588     E(CDIH)=32.871     E(NOE )=22.107     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1692.458        E(kin)=794.368       temperature=990.692    |
 | Etotal =898.090    grad(E)=99.182     E(BOND)=297.616    E(ANGL)=416.641    |
 | E(IMPR)=115.457    E(VDW )=17.873     E(CDIH)=35.437     E(NOE )=15.066     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1697.854        E(kin)=773.492       temperature=964.657    |
 | Etotal =924.362    grad(E)=101.450    E(BOND)=306.194    E(ANGL)=417.015    |
 | E(IMPR)=118.163    E(VDW )=17.648     E(CDIH)=43.320     E(NOE )=22.022     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1715.197        E(kin)=812.714       temperature=1013.572   |
 | Etotal =902.483    grad(E)=99.511     E(BOND)=293.885    E(ANGL)=397.160    |
 | E(IMPR)=131.948    E(VDW )=17.766     E(CDIH)=48.788     E(NOE )=12.936     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1712.275        E(kin)=860.714       temperature=1073.435   |
 | Etotal =851.561    grad(E)=99.884     E(BOND)=300.648    E(ANGL)=378.695    |
 | E(IMPR)=106.589    E(VDW )=15.419     E(CDIH)=38.069     E(NOE )=12.141     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1675.245        E(kin)=756.012       temperature=942.856    |
 | Etotal =919.233    grad(E)=102.378    E(BOND)=290.135    E(ANGL)=441.674    |
 | E(IMPR)=124.067    E(VDW )=14.890     E(CDIH)=30.611     E(NOE )=17.856     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1691.288        E(kin)=732.608       temperature=913.668    |
 | Etotal =958.679    grad(E)=107.157    E(BOND)=320.119    E(ANGL)=412.230    |
 | E(IMPR)=152.566    E(VDW )=14.889     E(CDIH)=29.544     E(NOE )=29.331     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1681.453        E(kin)=827.636       temperature=1032.181   |
 | Etotal =853.817    grad(E)=96.148     E(BOND)=245.387    E(ANGL)=421.330    |
 | E(IMPR)=115.982    E(VDW )=14.600     E(CDIH)=34.229     E(NOE )=22.290     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1680.706        E(kin)=819.615       temperature=1022.179   |
 | Etotal =861.091    grad(E)=95.637     E(BOND)=306.440    E(ANGL)=396.841    |
 | E(IMPR)=98.005     E(VDW )=14.432     E(CDIH)=29.288     E(NOE )=16.085     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1666.097        E(kin)=782.010       temperature=975.279    |
 | Etotal =884.087    grad(E)=95.405     E(BOND)=315.060    E(ANGL)=384.748    |
 | E(IMPR)=117.865    E(VDW )=14.279     E(CDIH)=30.872     E(NOE )=21.262     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1682.860        E(kin)=777.360       temperature=969.480    |
 | Etotal =905.500    grad(E)=99.857     E(BOND)=260.956    E(ANGL)=430.433    |
 | E(IMPR)=140.150    E(VDW )=15.460     E(CDIH)=31.146     E(NOE )=27.355     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1686.496        E(kin)=797.892       temperature=995.087    |
 | Etotal =888.604    grad(E)=96.452     E(BOND)=296.001    E(ANGL)=401.856    |
 | E(IMPR)=121.485    E(VDW )=15.567     E(CDIH)=27.858     E(NOE )=25.837     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1679.325        E(kin)=823.702       temperature=1027.276   |
 | Etotal =855.623    grad(E)=95.280     E(BOND)=276.729    E(ANGL)=415.176    |
 | E(IMPR)=101.812    E(VDW )=15.753     E(CDIH)=27.623     E(NOE )=18.529     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1674.770        E(kin)=817.696       temperature=1019.786   |
 | Etotal =857.074    grad(E)=97.456     E(BOND)=285.447    E(ANGL)=403.806    |
 | E(IMPR)=98.515     E(VDW )=16.601     E(CDIH)=28.619     E(NOE )=24.086     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1664.746        E(kin)=766.019       temperature=955.336    |
 | Etotal =898.727    grad(E)=98.862     E(BOND)=285.130    E(ANGL)=436.969    |
 | E(IMPR)=117.408    E(VDW )=15.907     E(CDIH)=25.033     E(NOE )=18.280     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1665.516        E(kin)=772.254       temperature=963.113    |
 | Etotal =893.262    grad(E)=103.022    E(BOND)=272.340    E(ANGL)=434.559    |
 | E(IMPR)=121.476    E(VDW )=16.146     E(CDIH)=28.917     E(NOE )=19.824     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1694.395        E(kin)=808.877       temperature=1008.787   |
 | Etotal =885.518    grad(E)=99.580     E(BOND)=301.810    E(ANGL)=410.365    |
 | E(IMPR)=116.157    E(VDW )=16.657     E(CDIH)=32.826     E(NOE )=7.703      |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1681.882        E(kin)=828.009       temperature=1032.647   |
 | Etotal =853.873    grad(E)=100.017    E(BOND)=253.721    E(ANGL)=413.263    |
 | E(IMPR)=128.417    E(VDW )=16.711     E(CDIH)=28.328     E(NOE )=13.434     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1693.086        E(kin)=851.399       temperature=1061.818   |
 | Etotal =841.687    grad(E)=96.736     E(BOND)=274.992    E(ANGL)=392.022    |
 | E(IMPR)=110.754    E(VDW )=16.542     E(CDIH)=25.869     E(NOE )=21.507     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1704.668        E(kin)=782.683       temperature=976.119    |
 | Etotal =921.985    grad(E)=103.111    E(BOND)=297.389    E(ANGL)=419.897    |
 | E(IMPR)=137.519    E(VDW )=15.765     E(CDIH)=30.162     E(NOE )=21.252     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1711.265        E(kin)=772.464       temperature=963.375    |
 | Etotal =938.801    grad(E)=106.046    E(BOND)=308.935    E(ANGL)=425.340    |
 | E(IMPR)=146.030    E(VDW )=15.508     E(CDIH)=26.097     E(NOE )=16.891     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1703.766        E(kin)=837.683       temperature=1044.711   |
 | Etotal =866.084    grad(E)=100.531    E(BOND)=270.372    E(ANGL)=417.664    |
 | E(IMPR)=110.328    E(VDW )=16.317     E(CDIH)=27.983     E(NOE )=23.419     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1699.846        E(kin)=820.230       temperature=1022.946   |
 | Etotal =879.616    grad(E)=107.819    E(BOND)=253.252    E(ANGL)=431.099    |
 | E(IMPR)=132.866    E(VDW )=15.080     E(CDIH)=26.176     E(NOE )=21.143     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1689.052        E(kin)=822.714       temperature=1026.044   |
 | Etotal =866.338    grad(E)=99.009     E(BOND)=273.571    E(ANGL)=391.547    |
 | E(IMPR)=131.555    E(VDW )=17.234     E(CDIH)=29.858     E(NOE )=22.573     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1699.917        E(kin)=805.449       temperature=1004.511   |
 | Etotal =894.469    grad(E)=102.997    E(BOND)=307.435    E(ANGL)=388.709    |
 | E(IMPR)=123.560    E(VDW )=16.675     E(CDIH)=39.359     E(NOE )=18.731     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1700.299        E(kin)=833.599       temperature=1039.619   |
 | Etotal =866.700    grad(E)=99.556     E(BOND)=261.738    E(ANGL)=439.538    |
 | E(IMPR)=96.002     E(VDW )=15.651     E(CDIH)=37.737     E(NOE )=16.034     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1705.319        E(kin)=780.413       temperature=973.288    |
 | Etotal =924.906    grad(E)=107.028    E(BOND)=334.487    E(ANGL)=373.989    |
 | E(IMPR)=140.763    E(VDW )=15.673     E(CDIH)=37.197     E(NOE )=22.797     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1713.583        E(kin)=800.250       temperature=998.028    |
 | Etotal =913.333    grad(E)=104.628    E(BOND)=258.465    E(ANGL)=447.650    |
 | E(IMPR)=122.584    E(VDW )=15.452     E(CDIH)=41.852     E(NOE )=27.329     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1691.226        E(kin)=793.142       temperature=989.162    |
 | Etotal =898.085    grad(E)=97.788     E(BOND)=267.285    E(ANGL)=432.185    |
 | E(IMPR)=132.050    E(VDW )=14.331     E(CDIH)=29.846     E(NOE )=22.388     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1687.849        E(kin)=828.861       temperature=1033.709   |
 | Etotal =858.988    grad(E)=96.144     E(BOND)=286.190    E(ANGL)=381.587    |
 | E(IMPR)=118.293    E(VDW )=14.252     E(CDIH)=37.851     E(NOE )=20.815     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1693.830        E(kin)=831.360       temperature=1036.827   |
 | Etotal =862.470    grad(E)=99.171     E(BOND)=288.083    E(ANGL)=397.262    |
 | E(IMPR)=111.711    E(VDW )=15.904     E(CDIH)=32.506     E(NOE )=17.004     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1685.846        E(kin)=805.045       temperature=1004.008   |
 | Etotal =880.801    grad(E)=100.815    E(BOND)=275.116    E(ANGL)=416.112    |
 | E(IMPR)=121.338    E(VDW )=14.582     E(CDIH)=25.371     E(NOE )=28.282     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1679.040        E(kin)=803.143       temperature=1001.636   |
 | Etotal =875.896    grad(E)=99.732     E(BOND)=308.548    E(ANGL)=395.304    |
 | E(IMPR)=108.723    E(VDW )=15.190     E(CDIH)=25.925     E(NOE )=22.206     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1683.907        E(kin)=851.566       temperature=1062.026   |
 | Etotal =832.342    grad(E)=98.418     E(BOND)=284.594    E(ANGL)=380.602    |
 | E(IMPR)=113.124    E(VDW )=15.018     E(CDIH)=21.997     E(NOE )=17.005     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1656.056        E(kin)=792.233       temperature=988.029    |
 | Etotal =863.823    grad(E)=97.069     E(BOND)=307.461    E(ANGL)=391.144    |
 | E(IMPR)=102.842    E(VDW )=14.716     E(CDIH)=25.680     E(NOE )=21.980     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1684.771        E(kin)=778.125       temperature=970.435    |
 | Etotal =906.646    grad(E)=97.607     E(BOND)=300.577    E(ANGL)=430.788    |
 | E(IMPR)=107.925    E(VDW )=14.437     E(CDIH)=27.565     E(NOE )=25.354     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1713.499        E(kin)=771.716       temperature=962.441    |
 | Etotal =941.783    grad(E)=105.022    E(BOND)=301.607    E(ANGL)=444.209    |
 | E(IMPR)=119.263    E(VDW )=15.490     E(CDIH)=28.944     E(NOE )=32.271     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1699.815        E(kin)=822.535       temperature=1025.820   |
 | Etotal =877.280    grad(E)=99.334     E(BOND)=323.984    E(ANGL)=399.542    |
 | E(IMPR)=86.946     E(VDW )=15.098     E(CDIH)=28.631     E(NOE )=23.080     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1696.561        E(kin)=790.602       temperature=985.995    |
 | Etotal =905.959    grad(E)=100.536    E(BOND)=297.848    E(ANGL)=422.028    |
 | E(IMPR)=124.562    E(VDW )=13.962     E(CDIH)=24.138     E(NOE )=23.421     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1692.768        E(kin)=849.102       temperature=1058.953   |
 | Etotal =843.666    grad(E)=96.063     E(BOND)=278.819    E(ANGL)=395.660    |
 | E(IMPR)=102.270    E(VDW )=14.203     E(CDIH)=18.867     E(NOE )=33.847     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1703.495        E(kin)=855.770       temperature=1067.269   |
 | Etotal =847.725    grad(E)=100.344    E(BOND)=282.865    E(ANGL)=377.256    |
 | E(IMPR)=120.092    E(VDW )=14.890     E(CDIH)=23.474     E(NOE )=29.148     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1703.765        E(kin)=797.936       temperature=995.142    |
 | Etotal =905.829    grad(E)=103.435    E(BOND)=286.073    E(ANGL)=424.506    |
 | E(IMPR)=128.733    E(VDW )=15.904     E(CDIH)=25.316     E(NOE )=25.297     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1691.802        E(kin)=814.898       temperature=1016.296   |
 | Etotal =876.904    grad(E)=97.373     E(BOND)=310.761    E(ANGL)=397.338    |
 | E(IMPR)=106.955    E(VDW )=16.550     E(CDIH)=28.538     E(NOE )=16.763     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1726.233        E(kin)=870.329       temperature=1085.426   |
 | Etotal =855.904    grad(E)=98.173     E(BOND)=285.299    E(ANGL)=390.809    |
 | E(IMPR)=103.940    E(VDW )=18.322     E(CDIH)=29.893     E(NOE )=27.640     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1709.827        E(kin)=835.908       temperature=1042.499   |
 | Etotal =873.919    grad(E)=99.523     E(BOND)=263.239    E(ANGL)=413.608    |
 | E(IMPR)=122.779    E(VDW )=19.003     E(CDIH)=28.612     E(NOE )=26.678     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1722.373        E(kin)=802.941       temperature=1001.384   |
 | Etotal =919.432    grad(E)=99.801     E(BOND)=305.273    E(ANGL)=429.495    |
 | E(IMPR)=116.573    E(VDW )=20.291     E(CDIH)=31.811     E(NOE )=15.990     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1674.992        E(kin)=773.874       temperature=965.133    |
 | Etotal =901.118    grad(E)=98.429     E(BOND)=294.231    E(ANGL)=428.669    |
 | E(IMPR)=112.077    E(VDW )=19.254     E(CDIH)=32.418     E(NOE )=14.468     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1695.731        E(kin)=786.650       temperature=981.067    |
 | Etotal =909.081    grad(E)=97.805     E(BOND)=309.754    E(ANGL)=433.030    |
 | E(IMPR)=101.341    E(VDW )=18.955     E(CDIH)=31.240     E(NOE )=14.760     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1674.798        E(kin)=787.651       temperature=982.315    |
 | Etotal =887.147    grad(E)=96.905     E(BOND)=292.375    E(ANGL)=409.482    |
 | E(IMPR)=121.203    E(VDW )=18.025     E(CDIH)=31.956     E(NOE )=14.105     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1680.664        E(kin)=838.842       temperature=1046.158   |
 | Etotal =841.821    grad(E)=92.864     E(BOND)=255.840    E(ANGL)=411.202    |
 | E(IMPR)=105.547    E(VDW )=17.505     E(CDIH)=35.944     E(NOE )=15.783     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1724.532        E(kin)=774.377       temperature=965.761    |
 | Etotal =950.154    grad(E)=104.235    E(BOND)=287.307    E(ANGL)=451.155    |
 | E(IMPR)=117.069    E(VDW )=18.469     E(CDIH)=55.611     E(NOE )=20.542     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1715.485        E(kin)=814.058       temperature=1015.248   |
 | Etotal =901.427    grad(E)=96.319     E(BOND)=284.198    E(ANGL)=407.762    |
 | E(IMPR)=121.353    E(VDW )=19.200     E(CDIH)=49.392     E(NOE )=19.521     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1734.918        E(kin)=839.204       temperature=1046.609   |
 | Etotal =895.713    grad(E)=99.832     E(BOND)=314.678    E(ANGL)=385.324    |
 | E(IMPR)=111.728    E(VDW )=18.497     E(CDIH)=48.085     E(NOE )=17.400     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1743.444        E(kin)=789.545       temperature=984.677    |
 | Etotal =953.899    grad(E)=107.256    E(BOND)=342.445    E(ANGL)=401.155    |
 | E(IMPR)=132.870    E(VDW )=17.425     E(CDIH)=44.221     E(NOE )=15.783     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1716.748        E(kin)=756.202       temperature=943.094    |
 | Etotal =960.546    grad(E)=101.780    E(BOND)=301.979    E(ANGL)=442.552    |
 | E(IMPR)=128.495    E(VDW )=17.730     E(CDIH)=47.348     E(NOE )=22.441     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1716.012        E(kin)=859.616       temperature=1072.065   |
 | Etotal =856.397    grad(E)=97.234     E(BOND)=272.855    E(ANGL)=389.310    |
 | E(IMPR)=116.221    E(VDW )=16.227     E(CDIH)=38.982     E(NOE )=22.802     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1708.339        E(kin)=792.391       temperature=988.226    |
 | Etotal =915.949    grad(E)=104.530    E(BOND)=291.429    E(ANGL)=424.623    |
 | E(IMPR)=123.684    E(VDW )=18.012     E(CDIH)=38.340     E(NOE )=19.860     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1705.846        E(kin)=803.911       temperature=1002.593   |
 | Etotal =901.936    grad(E)=101.309    E(BOND)=318.897    E(ANGL)=415.496    |
 | E(IMPR)=91.644     E(VDW )=18.285     E(CDIH)=35.505     E(NOE )=22.110     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1709.928        E(kin)=839.618       temperature=1047.125   |
 | Etotal =870.310    grad(E)=97.381     E(BOND)=267.851    E(ANGL)=400.059    |
 | E(IMPR)=111.981    E(VDW )=20.015     E(CDIH)=34.735     E(NOE )=35.669     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1711.713        E(kin)=808.507       temperature=1008.325   |
 | Etotal =903.206    grad(E)=99.542     E(BOND)=311.317    E(ANGL)=393.188    |
 | E(IMPR)=120.317    E(VDW )=20.449     E(CDIH)=31.553     E(NOE )=26.381     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1724.422        E(kin)=817.805       temperature=1019.921   |
 | Etotal =906.617    grad(E)=99.623     E(BOND)=288.010    E(ANGL)=414.471    |
 | E(IMPR)=125.591    E(VDW )=22.529     E(CDIH)=35.093     E(NOE )=20.923     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1737.652        E(kin)=796.493       temperature=993.341    |
 | Etotal =941.160    grad(E)=99.888     E(BOND)=277.991    E(ANGL)=453.919    |
 | E(IMPR)=121.107    E(VDW )=24.736     E(CDIH)=42.827     E(NOE )=20.579     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1729.688        E(kin)=808.204       temperature=1007.947   |
 | Etotal =921.484    grad(E)=99.285     E(BOND)=311.414    E(ANGL)=406.602    |
 | E(IMPR)=105.686    E(VDW )=23.524     E(CDIH)=45.352     E(NOE )=28.906     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1726.165        E(kin)=851.887       temperature=1062.426   |
 | Etotal =874.278    grad(E)=98.713     E(BOND)=281.988    E(ANGL)=387.175    |
 | E(IMPR)=110.458    E(VDW )=24.233     E(CDIH)=48.411     E(NOE )=22.013     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1743.570        E(kin)=789.647       temperature=984.804    |
 | Etotal =953.923    grad(E)=101.660    E(BOND)=302.716    E(ANGL)=452.567    |
 | E(IMPR)=116.838    E(VDW )=24.559     E(CDIH)=37.789     E(NOE )=19.455     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1727.100        E(kin)=783.372       temperature=976.978    |
 | Etotal =943.728    grad(E)=101.041    E(BOND)=318.717    E(ANGL)=423.962    |
 | E(IMPR)=114.909    E(VDW )=21.615     E(CDIH)=42.176     E(NOE )=22.348     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1748.862        E(kin)=810.566       temperature=1010.894   |
 | Etotal =938.296    grad(E)=101.833    E(BOND)=306.487    E(ANGL)=422.746    |
 | E(IMPR)=127.257    E(VDW )=21.893     E(CDIH)=39.256     E(NOE )=20.657     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1738.036        E(kin)=804.720       temperature=1003.603   |
 | Etotal =933.316    grad(E)=101.402    E(BOND)=285.375    E(ANGL)=430.460    |
 | E(IMPR)=117.281    E(VDW )=22.865     E(CDIH)=44.753     E(NOE )=32.581     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1749.001        E(kin)=763.764       temperature=952.524    |
 | Etotal =985.237    grad(E)=109.666    E(BOND)=319.048    E(ANGL)=474.953    |
 | E(IMPR)=106.251    E(VDW )=23.320     E(CDIH)=41.243     E(NOE )=20.422     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1722.337        E(kin)=802.916       temperature=1001.352   |
 | Etotal =919.422    grad(E)=104.836    E(BOND)=313.742    E(ANGL)=416.437    |
 | E(IMPR)=112.767    E(VDW )=22.479     E(CDIH)=43.018     E(NOE )=10.979     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1698.033        E(kin)=831.341       temperature=1036.802   |
 | Etotal =866.692    grad(E)=99.623     E(BOND)=284.907    E(ANGL)=378.732    |
 | E(IMPR)=120.390    E(VDW )=23.304     E(CDIH)=35.296     E(NOE )=24.062     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1719.943        E(kin)=738.271       temperature=920.730    |
 | Etotal =981.672    grad(E)=108.271    E(BOND)=298.594    E(ANGL)=458.664    |
 | E(IMPR)=146.163    E(VDW )=23.204     E(CDIH)=36.198     E(NOE )=18.849     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1732.754        E(kin)=795.665       temperature=992.309    |
 | Etotal =937.089    grad(E)=107.603    E(BOND)=266.393    E(ANGL)=448.684    |
 | E(IMPR)=133.687    E(VDW )=22.080     E(CDIH)=40.638     E(NOE )=25.607     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1728.542        E(kin)=802.741       temperature=1001.134   |
 | Etotal =925.801    grad(E)=104.769    E(BOND)=312.000    E(ANGL)=412.687    |
 | E(IMPR)=111.138    E(VDW )=23.189     E(CDIH)=52.506     E(NOE )=14.281     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1719.091        E(kin)=807.620       temperature=1007.219   |
 | Etotal =911.471    grad(E)=103.848    E(BOND)=270.275    E(ANGL)=420.982    |
 | E(IMPR)=145.953    E(VDW )=21.700     E(CDIH)=42.901     E(NOE )=9.660      |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1692.953        E(kin)=821.997       temperature=1025.150   |
 | Etotal =870.956    grad(E)=102.007    E(BOND)=264.138    E(ANGL)=425.622    |
 | E(IMPR)=104.160    E(VDW )=20.651     E(CDIH)=39.423     E(NOE )=16.960     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1729.734        E(kin)=782.837       temperature=976.311    |
 | Etotal =946.897    grad(E)=103.992    E(BOND)=283.159    E(ANGL)=446.232    |
 | E(IMPR)=128.373    E(VDW )=21.286     E(CDIH)=40.391     E(NOE )=27.455     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1733.592        E(kin)=774.111       temperature=965.429    |
 | Etotal =959.481    grad(E)=105.187    E(BOND)=327.092    E(ANGL)=441.915    |
 | E(IMPR)=114.673    E(VDW )=20.530     E(CDIH)=42.260     E(NOE )=13.011     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1713.603        E(kin)=788.242       temperature=983.052    |
 | Etotal =925.361    grad(E)=99.996     E(BOND)=337.775    E(ANGL)=384.717    |
 | E(IMPR)=123.696    E(VDW )=19.665     E(CDIH)=40.533     E(NOE )=18.975     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1714.110        E(kin)=826.266       temperature=1030.473   |
 | Etotal =887.844    grad(E)=99.116     E(BOND)=291.300    E(ANGL)=412.398    |
 | E(IMPR)=113.066    E(VDW )=19.393     E(CDIH)=36.474     E(NOE )=15.212     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1706.812        E(kin)=787.900       temperature=982.625    |
 | Etotal =918.912    grad(E)=97.203     E(BOND)=291.580    E(ANGL)=423.544    |
 | E(IMPR)=133.965    E(VDW )=19.692     E(CDIH)=38.931     E(NOE )=11.200     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1749.399        E(kin)=823.426       temperature=1026.931   |
 | Etotal =925.973    grad(E)=101.248    E(BOND)=328.333    E(ANGL)=417.779    |
 | E(IMPR)=88.332     E(VDW )=20.161     E(CDIH)=54.893     E(NOE )=16.474     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1731.048        E(kin)=781.290       temperature=974.381    |
 | Etotal =949.758    grad(E)=104.592    E(BOND)=309.645    E(ANGL)=459.762    |
 | E(IMPR)=106.292    E(VDW )=19.352     E(CDIH)=42.686     E(NOE )=12.021     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1750.367        E(kin)=802.236       temperature=1000.504   |
 | Etotal =948.131    grad(E)=108.287    E(BOND)=289.863    E(ANGL)=449.078    |
 | E(IMPR)=139.455    E(VDW )=17.811     E(CDIH)=39.980     E(NOE )=11.944     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1709.430        E(kin)=820.879       temperature=1023.754   |
 | Etotal =888.552    grad(E)=100.705    E(BOND)=291.984    E(ANGL)=401.557    |
 | E(IMPR)=119.432    E(VDW )=16.447     E(CDIH)=35.827     E(NOE )=23.305     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1727.063        E(kin)=800.315       temperature=998.109    |
 | Etotal =926.747    grad(E)=107.050    E(BOND)=278.923    E(ANGL)=435.768    |
 | E(IMPR)=145.998    E(VDW )=16.254     E(CDIH)=31.240     E(NOE )=18.564     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1733.839        E(kin)=831.367       temperature=1036.835   |
 | Etotal =902.472    grad(E)=99.167     E(BOND)=282.218    E(ANGL)=430.945    |
 | E(IMPR)=106.457    E(VDW )=15.025     E(CDIH)=39.851     E(NOE )=27.975     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1741.542        E(kin)=787.630       temperature=982.289    |
 | Etotal =953.911    grad(E)=102.180    E(BOND)=305.063    E(ANGL)=425.216    |
 | E(IMPR)=128.244    E(VDW )=15.853     E(CDIH)=45.381     E(NOE )=34.154     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1751.096        E(kin)=809.985       temperature=1010.169   |
 | Etotal =941.110    grad(E)=104.985    E(BOND)=267.949    E(ANGL)=442.066    |
 | E(IMPR)=127.636    E(VDW )=16.600     E(CDIH)=52.840     E(NOE )=34.019     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1747.176        E(kin)=833.831       temperature=1039.908   |
 | Etotal =913.345    grad(E)=103.480    E(BOND)=317.900    E(ANGL)=383.467    |
 | E(IMPR)=120.085    E(VDW )=17.225     E(CDIH)=43.292     E(NOE )=31.376     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1718.659        E(kin)=803.999       temperature=1002.704   |
 | Etotal =914.659    grad(E)=104.184    E(BOND)=305.902    E(ANGL)=396.874    |
 | E(IMPR)=127.213    E(VDW )=15.964     E(CDIH)=48.511     E(NOE )=20.195     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1715.305        E(kin)=815.883       temperature=1017.525   |
 | Etotal =899.422    grad(E)=100.013    E(BOND)=279.643    E(ANGL)=407.149    |
 | E(IMPR)=127.407    E(VDW )=16.040     E(CDIH)=49.654     E(NOE )=19.528     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1736.597        E(kin)=777.212       temperature=969.296    |
 | Etotal =959.385    grad(E)=102.130    E(BOND)=323.768    E(ANGL)=408.573    |
 | E(IMPR)=130.287    E(VDW )=18.751     E(CDIH)=53.006     E(NOE )=25.000     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1739.943        E(kin)=762.287       temperature=950.683    |
 | Etotal =977.655    grad(E)=104.164    E(BOND)=281.545    E(ANGL)=500.559    |
 | E(IMPR)=117.302    E(VDW )=19.701     E(CDIH)=41.530     E(NOE )=17.019     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1710.756        E(kin)=873.444       temperature=1089.311   |
 | Etotal =837.313    grad(E)=93.567     E(BOND)=261.979    E(ANGL)=387.196    |
 | E(IMPR)=112.948    E(VDW )=20.925     E(CDIH)=35.865     E(NOE )=18.400     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1707.647        E(kin)=786.560       temperature=980.954    |
 | Etotal =921.087    grad(E)=101.707    E(BOND)=313.696    E(ANGL)=437.118    |
 | E(IMPR)=94.220     E(VDW )=22.930     E(CDIH)=36.577     E(NOE )=16.547     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1719.982        E(kin)=808.650       temperature=1008.504   |
 | Etotal =911.332    grad(E)=99.236     E(BOND)=268.871    E(ANGL)=419.817    |
 | E(IMPR)=135.030    E(VDW )=23.771     E(CDIH)=39.733     E(NOE )=24.109     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1724.524        E(kin)=769.518       temperature=959.700    |
 | Etotal =955.006    grad(E)=103.502    E(BOND)=270.580    E(ANGL)=451.252    |
 | E(IMPR)=150.380    E(VDW )=25.782     E(CDIH)=48.146     E(NOE )=8.867      |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1724.795        E(kin)=801.310       temperature=999.350    |
 | Etotal =923.485    grad(E)=97.107     E(BOND)=286.103    E(ANGL)=453.426    |
 | E(IMPR)=93.763     E(VDW )=25.507     E(CDIH)=53.715     E(NOE )=10.972     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1737.549        E(kin)=847.391       temperature=1056.820   |
 | Etotal =890.157    grad(E)=97.993     E(BOND)=313.696    E(ANGL)=406.033    |
 | E(IMPR)=85.916     E(VDW )=25.756     E(CDIH)=49.582     E(NOE )=9.173      |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1741.829        E(kin)=790.238       temperature=985.541    |
 | Etotal =951.591    grad(E)=101.114    E(BOND)=306.745    E(ANGL)=470.903    |
 | E(IMPR)=100.683    E(VDW )=25.761     E(CDIH)=39.206     E(NOE )=8.293      |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1736.380        E(kin)=829.570       temperature=1034.593   |
 | Etotal =906.810    grad(E)=100.543    E(BOND)=291.212    E(ANGL)=439.585    |
 | E(IMPR)=95.128     E(VDW )=25.877     E(CDIH)=38.884     E(NOE )=16.125     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1713.910        E(kin)=761.683       temperature=949.929    |
 | Etotal =952.227    grad(E)=104.628    E(BOND)=307.440    E(ANGL)=464.860    |
 | E(IMPR)=101.905    E(VDW )=26.063     E(CDIH)=35.119     E(NOE )=16.839     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1710.722        E(kin)=773.305       temperature=964.424    |
 | Etotal =937.416    grad(E)=99.291     E(BOND)=315.722    E(ANGL)=417.077    |
 | E(IMPR)=109.819    E(VDW )=24.865     E(CDIH)=43.362     E(NOE )=26.572     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1711.636        E(kin)=773.363       temperature=964.496    |
 | Etotal =938.273    grad(E)=103.807    E(BOND)=327.766    E(ANGL)=430.498    |
 | E(IMPR)=99.026     E(VDW )=22.650     E(CDIH)=38.855     E(NOE )=19.477     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1729.410        E(kin)=819.397       temperature=1021.906   |
 | Etotal =910.013    grad(E)=100.919    E(BOND)=278.896    E(ANGL)=425.555    |
 | E(IMPR)=107.034    E(VDW )=21.206     E(CDIH)=49.531     E(NOE )=27.792     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1724.751        E(kin)=793.468       temperature=989.569    |
 | Etotal =931.283    grad(E)=98.941     E(BOND)=352.814    E(ANGL)=388.729    |
 | E(IMPR)=102.629    E(VDW )=18.923     E(CDIH)=59.422     E(NOE )=8.766      |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1748.104        E(kin)=801.197       temperature=999.208    |
 | Etotal =946.907    grad(E)=102.669    E(BOND)=299.591    E(ANGL)=458.520    |
 | E(IMPR)=91.887     E(VDW )=17.753     E(CDIH)=59.441     E(NOE )=19.716     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1750.742        E(kin)=773.092       temperature=964.157    |
 | Etotal =977.650    grad(E)=104.763    E(BOND)=320.913    E(ANGL)=445.598    |
 | E(IMPR)=123.974    E(VDW )=18.475     E(CDIH)=48.634     E(NOE )=20.057     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1712.759        E(kin)=845.241       temperature=1054.138   |
 | Etotal =867.518    grad(E)=98.905     E(BOND)=282.605    E(ANGL)=397.559    |
 | E(IMPR)=115.818    E(VDW )=17.931     E(CDIH)=48.933     E(NOE )=4.671      |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1703.493        E(kin)=814.025       temperature=1015.207   |
 | Etotal =889.468    grad(E)=99.783     E(BOND)=303.431    E(ANGL)=420.768    |
 | E(IMPR)=95.053     E(VDW )=17.431     E(CDIH)=46.400     E(NOE )=6.383      |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1711.590        E(kin)=730.026       temperature=910.448    |
 | Etotal =981.564    grad(E)=106.740    E(BOND)=369.953    E(ANGL)=431.288    |
 | E(IMPR)=109.114    E(VDW )=18.329     E(CDIH)=37.883     E(NOE )=14.997     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1681.767        E(kin)=795.868       temperature=992.562    |
 | Etotal =885.899    grad(E)=97.618     E(BOND)=279.378    E(ANGL)=399.399    |
 | E(IMPR)=126.662    E(VDW )=18.963     E(CDIH)=42.512     E(NOE )=18.985     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1707.955        E(kin)=855.840       temperature=1067.357   |
 | Etotal =852.115    grad(E)=97.469     E(BOND)=268.522    E(ANGL)=404.115    |
 | E(IMPR)=101.064    E(VDW )=20.125     E(CDIH)=40.100     E(NOE )=18.189     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1725.920        E(kin)=793.209       temperature=989.247    |
 | Etotal =932.711    grad(E)=106.079    E(BOND)=338.645    E(ANGL)=409.209    |
 | E(IMPR)=111.124    E(VDW )=19.077     E(CDIH)=38.081     E(NOE )=16.575     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1729.779        E(kin)=807.259       temperature=1006.769   |
 | Etotal =922.520    grad(E)=101.712    E(BOND)=310.550    E(ANGL)=406.669    |
 | E(IMPR)=118.402    E(VDW )=20.273     E(CDIH)=41.695     E(NOE )=24.931     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1721.323        E(kin)=836.715       temperature=1043.504   |
 | Etotal =884.608    grad(E)=99.490     E(BOND)=267.227    E(ANGL)=423.191    |
 | E(IMPR)=111.127    E(VDW )=22.398     E(CDIH)=42.544     E(NOE )=18.122     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1724.586        E(kin)=778.035       temperature=970.322    |
 | Etotal =946.551    grad(E)=103.332    E(BOND)=308.501    E(ANGL)=448.630    |
 | E(IMPR)=106.856    E(VDW )=21.666     E(CDIH)=50.430     E(NOE )=10.468     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3597.096        E(kin)=828.123       temperature=1032.790   |
 | Etotal =2768.972   grad(E)=129.469    E(BOND)=284.764    E(ANGL)=416.700    |
 | E(IMPR)=96.723     E(VDW )=16.211     E(CDIH)=1936.763   E(NOE )=17.811     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1515.372        E(kin)=739.892       temperature=922.752    |
 | Etotal =775.480    grad(E)=74.267     E(BOND)=179.541    E(ANGL)=362.103    |
 | E(IMPR)=62.305     E(VDW )=17.169     E(CDIH)=102.381    E(NOE )=51.980     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.971318     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1521.470        E(kin)=739.892       temperature=922.752    |
 | Etotal =781.578    grad(E)=74.269     E(BOND)=179.541    E(ANGL)=362.103    |
 | E(IMPR)=62.305     E(VDW )=23.268     E(CDIH)=102.381    E(NOE )=51.980     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1468.859        E(kin)=710.820       temperature=886.495    |
 | Etotal =758.039    grad(E)=75.159     E(BOND)=202.595    E(ANGL)=306.242    |
 | E(IMPR)=86.605     E(VDW )=20.114     E(CDIH)=36.914     E(NOE )=105.569    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.984994     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1476.052        E(kin)=710.820       temperature=886.495    |
 | Etotal =765.233    grad(E)=75.162     E(BOND)=202.595    E(ANGL)=306.242    |
 | E(IMPR)=86.605     E(VDW )=27.308     E(CDIH)=36.914     E(NOE )=105.569    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1393.470        E(kin)=681.849       temperature=850.364    |
 | Etotal =711.622    grad(E)=72.473     E(BOND)=161.250    E(ANGL)=341.247    |
 | E(IMPR)=84.145     E(VDW )=23.708     E(CDIH)=50.376     E(NOE )=50.895     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00043     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1401.657        E(kin)=681.849       temperature=850.364    |
 | Etotal =719.808    grad(E)=72.478     E(BOND)=161.250    E(ANGL)=341.247    |
 | E(IMPR)=84.145     E(VDW )=31.894     E(CDIH)=50.376     E(NOE )=50.895     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1321.981        E(kin)=642.164       temperature=800.871    |
 | Etotal =679.817    grad(E)=67.758     E(BOND)=183.726    E(ANGL)=293.101    |
 | E(IMPR)=75.584     E(VDW )=18.802     E(CDIH)=46.199     E(NOE )=62.405     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00109     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1328.038        E(kin)=642.164       temperature=800.871    |
 | Etotal =685.874    grad(E)=67.762     E(BOND)=183.726    E(ANGL)=293.101    |
 | E(IMPR)=75.584     E(VDW )=24.859     E(CDIH)=46.199     E(NOE )=62.405     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1264.435        E(kin)=614.379       temperature=766.219    |
 | Etotal =650.057    grad(E)=72.662     E(BOND)=159.564    E(ANGL)=284.249    |
 | E(IMPR)=84.046     E(VDW )=24.255     E(CDIH)=27.100     E(NOE )=70.842     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02163     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1272.165        E(kin)=614.379       temperature=766.219    |
 | Etotal =657.786    grad(E)=72.666     E(BOND)=159.564    E(ANGL)=284.249    |
 | E(IMPR)=84.046     E(VDW )=31.985     E(CDIH)=27.100     E(NOE )=70.842     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1196.981        E(kin)=558.905       temperature=697.035    |
 | Etotal =638.076    grad(E)=74.211     E(BOND)=162.741    E(ANGL)=289.809    |
 | E(IMPR)=73.248     E(VDW )=25.947     E(CDIH)=43.184     E(NOE )=43.146     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995764     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1205.124        E(kin)=558.905       temperature=697.035    |
 | Etotal =646.219    grad(E)=74.215     E(BOND)=162.741    E(ANGL)=289.809    |
 | E(IMPR)=73.248     E(VDW )=34.090     E(CDIH)=43.184     E(NOE )=43.146     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1158.453        E(kin)=524.414       temperature=654.020    |
 | Etotal =634.039    grad(E)=71.429     E(BOND)=186.241    E(ANGL)=228.464    |
 | E(IMPR)=68.688     E(VDW )=33.810     E(CDIH)=57.325     E(NOE )=59.511     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00618     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1168.766        E(kin)=524.414       temperature=654.020    |
 | Etotal =644.353    grad(E)=71.439     E(BOND)=186.241    E(ANGL)=228.464    |
 | E(IMPR)=68.688     E(VDW )=44.123     E(CDIH)=57.325     E(NOE )=59.511     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1060.516        E(kin)=497.022       temperature=619.858    |
 | Etotal =563.494    grad(E)=65.438     E(BOND)=146.902    E(ANGL)=231.318    |
 | E(IMPR)=55.526     E(VDW )=46.333     E(CDIH)=35.478     E(NOE )=47.936     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03310     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1075.275        E(kin)=497.022       temperature=619.858    |
 | Etotal =578.253    grad(E)=65.437     E(BOND)=146.902    E(ANGL)=231.318    |
 | E(IMPR)=55.526     E(VDW )=61.092     E(CDIH)=35.478     E(NOE )=47.936     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1008.292        E(kin)=442.059       temperature=551.311    |
 | Etotal =566.234    grad(E)=64.291     E(BOND)=135.282    E(ANGL)=248.425    |
 | E(IMPR)=63.896     E(VDW )=33.822     E(CDIH)=20.802     E(NOE )=64.007     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00238     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1017.219        E(kin)=442.059       temperature=551.311    |
 | Etotal =575.160    grad(E)=64.309     E(BOND)=135.282    E(ANGL)=248.425    |
 | E(IMPR)=63.896     E(VDW )=42.748     E(CDIH)=20.802     E(NOE )=64.007     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=933.262         E(kin)=394.314       temperature=491.766    |
 | Etotal =538.948    grad(E)=65.356     E(BOND)=136.609    E(ANGL)=233.750    |
 | E(IMPR)=59.388     E(VDW )=28.122     E(CDIH)=38.548     E(NOE )=42.531     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983533     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=939.854         E(kin)=394.314       temperature=491.766    |
 | Etotal =545.541    grad(E)=65.380     E(BOND)=136.609    E(ANGL)=233.750    |
 | E(IMPR)=59.388     E(VDW )=34.714     E(CDIH)=38.548     E(NOE )=42.531     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=826.673         E(kin)=376.609       temperature=469.686    |
 | Etotal =450.064    grad(E)=59.087     E(BOND)=106.349    E(ANGL)=193.002    |
 | E(IMPR)=43.634     E(VDW )=34.380     E(CDIH)=23.879     E(NOE )=48.819     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04375     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=834.377         E(kin)=376.609       temperature=469.686    |
 | Etotal =457.768    grad(E)=59.081     E(BOND)=106.349    E(ANGL)=193.002    |
 | E(IMPR)=43.634     E(VDW )=42.084     E(CDIH)=23.879     E(NOE )=48.819     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=748.324         E(kin)=317.667       temperature=396.177    |
 | Etotal =430.657    grad(E)=58.060     E(BOND)=111.248    E(ANGL)=169.212    |
 | E(IMPR)=41.669     E(VDW )=29.082     E(CDIH)=13.838     E(NOE )=65.608     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990442     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=754.271         E(kin)=317.667       temperature=396.177    |
 | Etotal =436.603    grad(E)=58.114     E(BOND)=111.248    E(ANGL)=169.212    |
 | E(IMPR)=41.669     E(VDW )=35.028     E(CDIH)=13.838     E(NOE )=65.608     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=660.527         E(kin)=279.100       temperature=348.078    |
 | Etotal =381.427    grad(E)=55.400     E(BOND)=94.938     E(ANGL)=148.076    |
 | E(IMPR)=47.041     E(VDW )=15.287     E(CDIH)=14.134     E(NOE )=61.951     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994508     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=661.258         E(kin)=279.100       temperature=348.078    |
 | Etotal =382.158    grad(E)=55.393     E(BOND)=94.938     E(ANGL)=148.076    |
 | E(IMPR)=47.041     E(VDW )=16.018     E(CDIH)=14.134     E(NOE )=61.951     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=599.694         E(kin)=234.641       temperature=292.631    |
 | Etotal =365.053    grad(E)=54.366     E(BOND)=82.224     E(ANGL)=141.248    |
 | E(IMPR)=44.523     E(VDW )=20.468     E(CDIH)=20.216     E(NOE )=56.375     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975438     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=601.663         E(kin)=234.641       temperature=292.631    |
 | Etotal =367.022    grad(E)=54.376     E(BOND)=82.224     E(ANGL)=141.248    |
 | E(IMPR)=44.523     E(VDW )=22.437     E(CDIH)=20.216     E(NOE )=56.375     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=505.618         E(kin)=208.580       temperature=260.129    |
 | Etotal =297.038    grad(E)=46.108     E(BOND)=67.830     E(ANGL)=110.121    |
 | E(IMPR)=26.924     E(VDW )=15.700     E(CDIH)=15.458     E(NOE )=61.006     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04052     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=506.557         E(kin)=208.580       temperature=260.129    |
 | Etotal =297.977    grad(E)=46.119     E(BOND)=67.830     E(ANGL)=110.121    |
 | E(IMPR)=26.924     E(VDW )=16.639     E(CDIH)=15.458     E(NOE )=61.006     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=432.346         E(kin)=164.972       temperature=205.744    |
 | Etotal =267.374    grad(E)=43.341     E(BOND)=55.974     E(ANGL)=95.467     |
 | E(IMPR)=31.809     E(VDW )=11.332     E(CDIH)=8.161      E(NOE )=64.630     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02872     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=432.954         E(kin)=164.972       temperature=205.744    |
 | Etotal =267.981    grad(E)=43.329     E(BOND)=55.974     E(ANGL)=95.467     |
 | E(IMPR)=31.809     E(VDW )=11.940     E(CDIH)=8.161      E(NOE )=64.630     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=344.910         E(kin)=119.735       temperature=149.327    |
 | Etotal =225.175    grad(E)=38.392     E(BOND)=46.453     E(ANGL)=78.177     |
 | E(IMPR)=17.587     E(VDW )=9.043      E(CDIH)=8.095      E(NOE )=65.821     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995516     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=344.093         E(kin)=119.735       temperature=149.327    |
 | Etotal =224.358    grad(E)=38.429     E(BOND)=46.453     E(ANGL)=78.177     |
 | E(IMPR)=17.587     E(VDW )=8.226      E(CDIH)=8.095      E(NOE )=65.821     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=260.460         E(kin)=80.424        temperature=100.300    |
 | Etotal =180.036    grad(E)=31.248     E(BOND)=34.448     E(ANGL)=50.395     |
 | E(IMPR)=15.599     E(VDW )=6.048      E(CDIH)=10.231     E(NOE )=63.315     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00300     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =130.353    grad(E)=2.964      E(BOND)=4.647      E(ANGL)=21.332     |
 | E(IMPR)=4.680      E(VDW )=29.432     E(CDIH)=10.109     E(NOE )=60.153     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.971    grad(E)=1.821      E(BOND)=4.541      E(ANGL)=21.258     |
 | E(IMPR)=3.724      E(VDW )=25.132     E(CDIH)=10.390     E(NOE )=59.926     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0001 -----------------------
 | Etotal =121.959    grad(E)=1.702      E(BOND)=4.520      E(ANGL)=20.740     |
 | E(IMPR)=3.640      E(VDW )=22.453     E(CDIH)=10.300     E(NOE )=60.306     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.199    grad(E)=1.067      E(BOND)=4.433      E(ANGL)=20.937     |
 | E(IMPR)=3.464      E(VDW )=21.242     E(CDIH)=10.025     E(NOE )=60.097     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.453    grad(E)=1.370      E(BOND)=4.230      E(ANGL)=20.121     |
 | E(IMPR)=3.506      E(VDW )=20.870     E(CDIH)=9.597      E(NOE )=60.129     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.177    grad(E)=1.323      E(BOND)=4.034      E(ANGL)=19.989     |
 | E(IMPR)=3.617      E(VDW )=19.570     E(CDIH)=9.610      E(NOE )=60.357     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.474    grad(E)=0.873      E(BOND)=4.023      E(ANGL)=19.755     |
 | E(IMPR)=3.612      E(VDW )=19.339     E(CDIH)=9.780      E(NOE )=59.965     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.840    grad(E)=0.984      E(BOND)=3.972      E(ANGL)=20.075     |
 | E(IMPR)=3.565      E(VDW )=18.475     E(CDIH)=10.118     E(NOE )=59.635     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.316    grad(E)=0.805      E(BOND)=3.920      E(ANGL)=19.740     |
 | E(IMPR)=3.676      E(VDW )=18.599     E(CDIH)=10.092     E(NOE )=59.291     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.921    grad(E)=0.570      E(BOND)=3.910      E(ANGL)=19.663     |
 | E(IMPR)=3.649      E(VDW )=18.329     E(CDIH)=10.099     E(NOE )=59.272     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.663    grad(E)=0.628      E(BOND)=3.932      E(ANGL)=19.507     |
 | E(IMPR)=3.720      E(VDW )=18.321     E(CDIH)=10.374     E(NOE )=58.810     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.223    grad(E)=0.872      E(BOND)=4.079      E(ANGL)=19.482     |
 | E(IMPR)=3.518      E(VDW )=17.712     E(CDIH)=10.676     E(NOE )=58.757     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.876    grad(E)=0.582      E(BOND)=4.003      E(ANGL)=19.359     |
 | E(IMPR)=3.513      E(VDW )=17.653     E(CDIH)=10.618     E(NOE )=58.730     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.553    grad(E)=0.710      E(BOND)=3.926      E(ANGL)=19.296     |
 | E(IMPR)=3.514      E(VDW )=17.487     E(CDIH)=10.684     E(NOE )=58.647     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.265    grad(E)=0.552      E(BOND)=4.032      E(ANGL)=19.407     |
 | E(IMPR)=3.485      E(VDW )=17.422     E(CDIH)=10.520     E(NOE )=58.398     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.017    grad(E)=0.532      E(BOND)=4.005      E(ANGL)=19.221     |
 | E(IMPR)=3.393      E(VDW )=17.371     E(CDIH)=10.527     E(NOE )=58.499     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.852    grad(E)=0.429      E(BOND)=3.926      E(ANGL)=19.156     |
 | E(IMPR)=3.410      E(VDW )=17.198     E(CDIH)=10.760     E(NOE )=58.400     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.689    grad(E)=0.471      E(BOND)=3.883      E(ANGL)=19.085     |
 | E(IMPR)=3.412      E(VDW )=17.152     E(CDIH)=10.903     E(NOE )=58.254     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.530    grad(E)=0.393      E(BOND)=3.864      E(ANGL)=18.947     |
 | E(IMPR)=3.392      E(VDW )=17.058     E(CDIH)=10.794     E(NOE )=58.475     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.401    grad(E)=0.338      E(BOND)=3.923      E(ANGL)=19.019     |
 | E(IMPR)=3.360      E(VDW )=17.060     E(CDIH)=10.742     E(NOE )=58.297     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.262    grad(E)=0.437      E(BOND)=3.941      E(ANGL)=18.954     |
 | E(IMPR)=3.440      E(VDW )=16.920     E(CDIH)=10.974     E(NOE )=58.033     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.073    grad(E)=0.606      E(BOND)=3.996      E(ANGL)=19.324     |
 | E(IMPR)=3.335      E(VDW )=16.689     E(CDIH)=11.077     E(NOE )=57.652     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.871    grad(E)=0.470      E(BOND)=3.892      E(ANGL)=19.286     |
 | E(IMPR)=3.269      E(VDW )=16.699     E(CDIH)=10.984     E(NOE )=57.740     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.719    grad(E)=0.381      E(BOND)=3.803      E(ANGL)=19.094     |
 | E(IMPR)=3.291      E(VDW )=16.745     E(CDIH)=10.927     E(NOE )=57.859     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.582    grad(E)=0.346      E(BOND)=3.770      E(ANGL)=19.084     |
 | E(IMPR)=3.340      E(VDW )=16.814     E(CDIH)=10.976     E(NOE )=57.598     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.491    grad(E)=0.273      E(BOND)=3.841      E(ANGL)=19.014     |
 | E(IMPR)=3.331      E(VDW )=16.834     E(CDIH)=11.152     E(NOE )=57.320     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.412    grad(E)=0.336      E(BOND)=3.802      E(ANGL)=19.152     |
 | E(IMPR)=3.368      E(VDW )=16.732     E(CDIH)=11.404     E(NOE )=56.953     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.298    grad(E)=0.363      E(BOND)=3.843      E(ANGL)=19.141     |
 | E(IMPR)=3.379      E(VDW )=16.764     E(CDIH)=11.477     E(NOE )=56.695     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.221    grad(E)=0.335      E(BOND)=3.855      E(ANGL)=19.137     |
 | E(IMPR)=3.346      E(VDW )=16.692     E(CDIH)=11.567     E(NOE )=56.624     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.134    grad(E)=0.254      E(BOND)=3.853      E(ANGL)=19.100     |
 | E(IMPR)=3.338      E(VDW )=16.826     E(CDIH)=11.633     E(NOE )=56.383     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.030    grad(E)=0.352      E(BOND)=3.872      E(ANGL)=19.120     |
 | E(IMPR)=3.327      E(VDW )=16.904     E(CDIH)=11.674     E(NOE )=56.133     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.889    grad(E)=0.373      E(BOND)=3.862      E(ANGL)=19.106     |
 | E(IMPR)=3.317      E(VDW )=16.939     E(CDIH)=11.867     E(NOE )=55.798     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.736    grad(E)=0.370      E(BOND)=3.818      E(ANGL)=19.053     |
 | E(IMPR)=3.361      E(VDW )=16.955     E(CDIH)=12.110     E(NOE )=55.439     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.605    grad(E)=0.389      E(BOND)=3.785      E(ANGL)=18.999     |
 | E(IMPR)=3.325      E(VDW )=16.980     E(CDIH)=11.979     E(NOE )=55.537     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.533    grad(E)=0.276      E(BOND)=3.741      E(ANGL)=18.901     |
 | E(IMPR)=3.340      E(VDW )=17.131     E(CDIH)=11.952     E(NOE )=55.467     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.469    grad(E)=0.329      E(BOND)=3.784      E(ANGL)=18.908     |
 | E(IMPR)=3.372      E(VDW )=17.258     E(CDIH)=12.090     E(NOE )=55.057     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.417    grad(E)=0.261      E(BOND)=3.780      E(ANGL)=18.942     |
 | E(IMPR)=3.378      E(VDW )=17.250     E(CDIH)=12.162     E(NOE )=54.905     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.337    grad(E)=0.242      E(BOND)=3.827      E(ANGL)=19.094     |
 | E(IMPR)=3.371      E(VDW )=17.064     E(CDIH)=12.263     E(NOE )=54.719     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.261    grad(E)=0.265      E(BOND)=3.853      E(ANGL)=19.096     |
 | E(IMPR)=3.393      E(VDW )=17.057     E(CDIH)=12.372     E(NOE )=54.490     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.209    grad(E)=0.208      E(BOND)=3.812      E(ANGL)=19.157     |
 | E(IMPR)=3.402      E(VDW )=17.105     E(CDIH)=12.390     E(NOE )=54.342     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.023 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.023  E(NOE)=  38.633

 NOEPRI: RMS diff. =   0.080,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.080,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.800950E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      5    ILE  C   
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
 Dihedral=  -82.867  Energy=    0.009 C=    1.000 Equil=  -67.584 Delta=    5.283
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.172  Energy=    0.011 C=    1.000 Equil=  -70.065 Delta=   -5.893
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.710  Energy=    0.037 C=    1.000 Equil=  -31.762 Delta=  -11.052
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   2.911
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.91101     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.374362E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.504
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.503574     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.395
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.395235     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_60.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_60.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    61.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  736716729.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.23820     -0.27429      0.03921
         ang. mom. [amu A/ps]  :  20801.54268 -22763.91472 -37006.10975
         kin. ener. [Kcal/mol] :      4.29195
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1616.787        E(kin)=837.258       temperature=1044.182   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2000.078        E(kin)=846.771       temperature=1056.045   |
 | Etotal =1153.308   grad(E)=61.059     E(BOND)=246.880    E(ANGL)=378.060    |
 | E(IMPR)=89.517     E(VDW )=12.418     E(CDIH)=148.543    E(NOE )=277.890    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1835.736        E(kin)=841.750       temperature=1049.784   |
 | Etotal =993.986    grad(E)=58.233     E(BOND)=204.418    E(ANGL)=346.690    |
 | E(IMPR)=75.575     E(VDW )=13.669     E(CDIH)=106.731    E(NOE )=246.902    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1761.952        E(kin)=796.546       temperature=993.408    |
 | Etotal =965.406    grad(E)=56.706     E(BOND)=212.161    E(ANGL)=338.789    |
 | E(IMPR)=115.643    E(VDW )=16.317     E(CDIH)=91.216     E(NOE )=191.281    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1771.847        E(kin)=822.947       temperature=1026.334   |
 | Etotal =948.900    grad(E)=55.570     E(BOND)=205.295    E(ANGL)=362.879    |
 | E(IMPR)=77.476     E(VDW )=16.797     E(CDIH)=96.891     E(NOE )=189.562    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1741.892        E(kin)=835.192       temperature=1041.606   |
 | Etotal =906.699    grad(E)=54.802     E(BOND)=216.723    E(ANGL)=317.152    |
 | E(IMPR)=91.799     E(VDW )=17.369     E(CDIH)=100.434    E(NOE )=163.223    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1665.753        E(kin)=829.599       temperature=1034.630   |
 | Etotal =836.154    grad(E)=53.901     E(BOND)=190.560    E(ANGL)=309.633    |
 | E(IMPR)=71.241     E(VDW )=18.228     E(CDIH)=102.516    E(NOE )=143.976    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1640.486        E(kin)=791.705       temperature=987.371    |
 | Etotal =848.780    grad(E)=52.562     E(BOND)=177.293    E(ANGL)=366.165    |
 | E(IMPR)=81.017     E(VDW )=16.773     E(CDIH)=93.551     E(NOE )=113.981    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1660.317        E(kin)=803.713       temperature=1002.346   |
 | Etotal =856.604    grad(E)=54.916     E(BOND)=202.418    E(ANGL)=369.824    |
 | E(IMPR)=91.480     E(VDW )=17.128     E(CDIH)=85.089     E(NOE )=90.666     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1619.895        E(kin)=769.100       temperature=959.179    |
 | Etotal =850.796    grad(E)=54.939     E(BOND)=229.189    E(ANGL)=330.818    |
 | E(IMPR)=83.905     E(VDW )=17.881     E(CDIH)=90.149     E(NOE )=98.853     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1588.761        E(kin)=813.468       temperature=1014.512   |
 | Etotal =775.293    grad(E)=51.654     E(BOND)=171.070    E(ANGL)=342.638    |
 | E(IMPR)=93.295     E(VDW )=19.684     E(CDIH)=104.987    E(NOE )=43.619     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1609.347        E(kin)=805.747       temperature=1004.883   |
 | Etotal =803.600    grad(E)=54.464     E(BOND)=178.633    E(ANGL)=335.955    |
 | E(IMPR)=84.444     E(VDW )=21.022     E(CDIH)=140.164    E(NOE )=43.383     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1608.073        E(kin)=801.529       temperature=999.622    |
 | Etotal =806.544    grad(E)=55.495     E(BOND)=202.593    E(ANGL)=363.507    |
 | E(IMPR)=71.913     E(VDW )=21.994     E(CDIH)=112.324    E(NOE )=34.214     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1608.233        E(kin)=815.687       temperature=1017.279   |
 | Etotal =792.546    grad(E)=56.520     E(BOND)=199.856    E(ANGL)=355.488    |
 | E(IMPR)=63.317     E(VDW )=25.378     E(CDIH)=119.824    E(NOE )=28.683     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1545.257        E(kin)=779.039       temperature=971.574    |
 | Etotal =766.218    grad(E)=54.401     E(BOND)=174.905    E(ANGL)=370.705    |
 | E(IMPR)=66.834     E(VDW )=25.735     E(CDIH)=100.408    E(NOE )=27.630     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1536.529        E(kin)=800.830       temperature=998.751    |
 | Etotal =735.698    grad(E)=56.212     E(BOND)=213.003    E(ANGL)=315.142    |
 | E(IMPR)=86.289     E(VDW )=21.075     E(CDIH)=78.683     E(NOE )=21.508     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1464.792        E(kin)=760.720       temperature=948.728    |
 | Etotal =704.072    grad(E)=54.894     E(BOND)=183.223    E(ANGL)=325.127    |
 | E(IMPR)=65.080     E(VDW )=19.696     E(CDIH)=70.789     E(NOE )=40.157     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1488.424        E(kin)=793.316       temperature=989.379    |
 | Etotal =695.109    grad(E)=53.535     E(BOND)=203.313    E(ANGL)=286.210    |
 | E(IMPR)=81.934     E(VDW )=20.818     E(CDIH)=70.689     E(NOE )=32.145     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1531.108        E(kin)=812.943       temperature=1013.858   |
 | Etotal =718.164    grad(E)=53.759     E(BOND)=185.021    E(ANGL)=335.008    |
 | E(IMPR)=80.398     E(VDW )=22.113     E(CDIH)=72.942     E(NOE )=22.683     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1529.254        E(kin)=845.326       temperature=1054.243   |
 | Etotal =683.928    grad(E)=52.397     E(BOND)=175.981    E(ANGL)=301.044    |
 | E(IMPR)=91.883     E(VDW )=20.904     E(CDIH)=72.308     E(NOE )=21.808     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1533.055        E(kin)=773.205       temperature=964.299    |
 | Etotal =759.850    grad(E)=56.610     E(BOND)=223.111    E(ANGL)=305.136    |
 | E(IMPR)=89.839     E(VDW )=18.239     E(CDIH)=60.772     E(NOE )=62.753     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1529.060        E(kin)=780.716       temperature=973.666    |
 | Etotal =748.344    grad(E)=55.123     E(BOND)=189.041    E(ANGL)=331.864    |
 | E(IMPR)=87.307     E(VDW )=17.773     E(CDIH)=62.820     E(NOE )=59.539     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1557.093        E(kin)=755.004       temperature=941.600    |
 | Etotal =802.089    grad(E)=57.496     E(BOND)=168.194    E(ANGL)=374.496    |
 | E(IMPR)=93.133     E(VDW )=24.183     E(CDIH)=73.026     E(NOE )=69.056     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1595.253        E(kin)=820.616       temperature=1023.427   |
 | Etotal =774.636    grad(E)=54.814     E(BOND)=199.832    E(ANGL)=303.447    |
 | E(IMPR)=108.454    E(VDW )=29.209     E(CDIH)=78.386     E(NOE )=55.307     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1604.915        E(kin)=800.658       temperature=998.537    |
 | Etotal =804.257    grad(E)=56.798     E(BOND)=204.594    E(ANGL)=353.629    |
 | E(IMPR)=95.915     E(VDW )=34.025     E(CDIH)=66.117     E(NOE )=49.977     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1536.974        E(kin)=826.313       temperature=1030.532   |
 | Etotal =710.661    grad(E)=55.895     E(BOND)=187.981    E(ANGL)=289.246    |
 | E(IMPR)=81.591     E(VDW )=34.872     E(CDIH)=68.009     E(NOE )=48.962     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1539.188        E(kin)=782.150       temperature=975.455    |
 | Etotal =757.037    grad(E)=56.296     E(BOND)=200.814    E(ANGL)=334.715    |
 | E(IMPR)=65.456     E(VDW )=37.608     E(CDIH)=63.159     E(NOE )=55.286     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1584.006        E(kin)=778.363       temperature=970.732    |
 | Etotal =805.643    grad(E)=58.027     E(BOND)=221.588    E(ANGL)=342.594    |
 | E(IMPR)=96.049     E(VDW )=41.369     E(CDIH)=59.536     E(NOE )=44.506     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1610.285        E(kin)=798.553       temperature=995.911    |
 | Etotal =811.732    grad(E)=57.095     E(BOND)=211.470    E(ANGL)=355.783    |
 | E(IMPR)=88.615     E(VDW )=45.918     E(CDIH)=62.509     E(NOE )=47.437     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1565.983        E(kin)=774.133       temperature=965.456    |
 | Etotal =791.850    grad(E)=56.093     E(BOND)=209.250    E(ANGL)=337.408    |
 | E(IMPR)=90.749     E(VDW )=46.148     E(CDIH)=73.512     E(NOE )=34.783     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1571.346        E(kin)=852.868       temperature=1063.650   |
 | Etotal =718.478    grad(E)=55.002     E(BOND)=176.899    E(ANGL)=305.150    |
 | E(IMPR)=81.856     E(VDW )=44.821     E(CDIH)=66.303     E(NOE )=43.449     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1544.067        E(kin)=791.042       temperature=986.543    |
 | Etotal =753.026    grad(E)=55.951     E(BOND)=216.744    E(ANGL)=326.253    |
 | E(IMPR)=69.738     E(VDW )=42.955     E(CDIH)=61.053     E(NOE )=36.282     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1594.809        E(kin)=810.003       temperature=1010.191   |
 | Etotal =784.806    grad(E)=58.171     E(BOND)=208.749    E(ANGL)=299.768    |
 | E(IMPR)=110.962    E(VDW )=41.159     E(CDIH)=72.466     E(NOE )=51.702     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1593.020        E(kin)=787.872       temperature=982.590    |
 | Etotal =805.148    grad(E)=57.024     E(BOND)=218.103    E(ANGL)=356.152    |
 | E(IMPR)=83.312     E(VDW )=45.598     E(CDIH)=63.136     E(NOE )=38.847     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1571.213        E(kin)=814.060       temperature=1015.251   |
 | Etotal =757.152    grad(E)=53.880     E(BOND)=160.676    E(ANGL)=342.680    |
 | E(IMPR)=99.384     E(VDW )=46.238     E(CDIH)=68.793     E(NOE )=39.381     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1567.083        E(kin)=776.626       temperature=968.565    |
 | Etotal =790.457    grad(E)=55.064     E(BOND)=202.827    E(ANGL)=341.544    |
 | E(IMPR)=95.475     E(VDW )=48.368     E(CDIH)=67.665     E(NOE )=34.577     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1586.447        E(kin)=840.813       temperature=1048.616   |
 | Etotal =745.633    grad(E)=54.356     E(BOND)=191.537    E(ANGL)=350.251    |
 | E(IMPR)=67.028     E(VDW )=45.989     E(CDIH)=64.431     E(NOE )=26.397     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1535.765        E(kin)=793.043       temperature=989.039    |
 | Etotal =742.722    grad(E)=57.758     E(BOND)=232.181    E(ANGL)=295.824    |
 | E(IMPR)=88.258     E(VDW )=46.487     E(CDIH)=54.261     E(NOE )=25.712     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1556.537        E(kin)=778.767       temperature=971.235    |
 | Etotal =777.770    grad(E)=57.744     E(BOND)=212.764    E(ANGL)=338.443    |
 | E(IMPR)=89.125     E(VDW )=46.191     E(CDIH)=68.930     E(NOE )=22.316     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1572.422        E(kin)=770.810       temperature=961.311    |
 | Etotal =801.612    grad(E)=56.359     E(BOND)=185.597    E(ANGL)=410.374    |
 | E(IMPR)=73.221     E(VDW )=49.294     E(CDIH)=58.262     E(NOE )=24.862     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1603.769        E(kin)=783.009       temperature=976.526    |
 | Etotal =820.759    grad(E)=58.460     E(BOND)=229.759    E(ANGL)=379.310    |
 | E(IMPR)=90.619     E(VDW )=46.745     E(CDIH)=47.179     E(NOE )=27.148     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1614.036        E(kin)=795.245       temperature=991.786    |
 | Etotal =818.791    grad(E)=58.458     E(BOND)=219.759    E(ANGL)=387.223    |
 | E(IMPR)=97.823     E(VDW )=45.782     E(CDIH)=48.938     E(NOE )=19.266     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1611.325        E(kin)=808.263       temperature=1008.021   |
 | Etotal =803.062    grad(E)=57.136     E(BOND)=212.829    E(ANGL)=379.049    |
 | E(IMPR)=96.940     E(VDW )=45.833     E(CDIH)=46.880     E(NOE )=21.530     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1596.064        E(kin)=793.466       temperature=989.567    |
 | Etotal =802.598    grad(E)=59.310     E(BOND)=221.635    E(ANGL)=370.251    |
 | E(IMPR)=87.687     E(VDW )=47.840     E(CDIH)=42.613     E(NOE )=32.571     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1600.860        E(kin)=805.921       temperature=1005.100   |
 | Etotal =794.939    grad(E)=55.983     E(BOND)=231.566    E(ANGL)=367.185    |
 | E(IMPR)=74.140     E(VDW )=47.534     E(CDIH)=40.027     E(NOE )=34.487     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1603.657        E(kin)=759.110       temperature=946.721    |
 | Etotal =844.546    grad(E)=60.689     E(BOND)=229.738    E(ANGL)=387.890    |
 | E(IMPR)=89.952     E(VDW )=45.056     E(CDIH)=43.640     E(NOE )=48.271     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1573.687        E(kin)=836.520       temperature=1043.261   |
 | Etotal =737.167    grad(E)=57.425     E(BOND)=205.375    E(ANGL)=338.122    |
 | E(IMPR)=83.542     E(VDW )=46.590     E(CDIH)=36.475     E(NOE )=27.063     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1603.964        E(kin)=755.611       temperature=942.356    |
 | Etotal =848.353    grad(E)=62.223     E(BOND)=242.829    E(ANGL)=391.906    |
 | E(IMPR)=91.223     E(VDW )=46.239     E(CDIH)=43.243     E(NOE )=32.912     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1556.046        E(kin)=836.731       temperature=1043.525   |
 | Etotal =719.314    grad(E)=56.027     E(BOND)=212.857    E(ANGL)=319.984    |
 | E(IMPR)=72.095     E(VDW )=44.654     E(CDIH)=38.681     E(NOE )=31.043     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1578.117        E(kin)=798.302       temperature=995.598    |
 | Etotal =779.816    grad(E)=55.672     E(BOND)=218.958    E(ANGL)=375.801    |
 | E(IMPR)=65.059     E(VDW )=41.141     E(CDIH)=40.606     E(NOE )=38.250     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1561.482        E(kin)=794.462       temperature=990.808    |
 | Etotal =767.020    grad(E)=54.602     E(BOND)=214.083    E(ANGL)=358.244    |
 | E(IMPR)=89.536     E(VDW )=44.993     E(CDIH)=30.989     E(NOE )=29.176     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1519.803        E(kin)=796.620       temperature=993.500    |
 | Etotal =723.184    grad(E)=56.273     E(BOND)=207.807    E(ANGL)=334.021    |
 | E(IMPR)=67.474     E(VDW )=42.305     E(CDIH)=43.747     E(NOE )=27.830     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1563.964        E(kin)=791.451       temperature=987.053    |
 | Etotal =772.514    grad(E)=59.352     E(BOND)=238.914    E(ANGL)=321.792    |
 | E(IMPR)=91.544     E(VDW )=41.083     E(CDIH)=47.502     E(NOE )=31.679     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1587.786        E(kin)=792.891       temperature=988.849    |
 | Etotal =794.895    grad(E)=60.412     E(BOND)=233.785    E(ANGL)=348.743    |
 | E(IMPR)=108.243    E(VDW )=35.399     E(CDIH)=37.583     E(NOE )=31.142     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1538.412        E(kin)=784.372       temperature=978.226    |
 | Etotal =754.040    grad(E)=55.573     E(BOND)=210.153    E(ANGL)=340.297    |
 | E(IMPR)=80.930     E(VDW )=31.567     E(CDIH)=41.967     E(NOE )=49.127     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1565.801        E(kin)=827.078       temperature=1031.487   |
 | Etotal =738.723    grad(E)=59.263     E(BOND)=231.687    E(ANGL)=310.316    |
 | E(IMPR)=80.106     E(VDW )=30.479     E(CDIH)=46.748     E(NOE )=39.387     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1523.934        E(kin)=775.070       temperature=966.624    |
 | Etotal =748.864    grad(E)=57.062     E(BOND)=204.949    E(ANGL)=362.219    |
 | E(IMPR)=82.331     E(VDW )=32.592     E(CDIH)=42.902     E(NOE )=23.871     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1564.443        E(kin)=837.312       temperature=1044.249   |
 | Etotal =727.131    grad(E)=57.560     E(BOND)=212.353    E(ANGL)=336.290    |
 | E(IMPR)=71.108     E(VDW )=31.508     E(CDIH)=41.195     E(NOE )=34.677     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1579.836        E(kin)=763.266       temperature=951.903    |
 | Etotal =816.570    grad(E)=62.419     E(BOND)=236.775    E(ANGL)=394.584    |
 | E(IMPR)=83.022     E(VDW )=31.398     E(CDIH)=39.240     E(NOE )=31.551     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1588.027        E(kin)=778.433       temperature=970.819    |
 | Etotal =809.593    grad(E)=59.975     E(BOND)=231.030    E(ANGL)=373.044    |
 | E(IMPR)=79.938     E(VDW )=30.944     E(CDIH)=45.949     E(NOE )=48.688     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1558.092        E(kin)=813.620       temperature=1014.702   |
 | Etotal =744.472    grad(E)=57.584     E(BOND)=202.886    E(ANGL)=360.065    |
 | E(IMPR)=78.391     E(VDW )=31.577     E(CDIH)=28.932     E(NOE )=42.621     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1554.372        E(kin)=787.122       temperature=981.655    |
 | Etotal =767.250    grad(E)=59.525     E(BOND)=230.106    E(ANGL)=355.926    |
 | E(IMPR)=83.947     E(VDW )=30.537     E(CDIH)=32.573     E(NOE )=34.160     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1515.756        E(kin)=791.423       temperature=987.019    |
 | Etotal =724.332    grad(E)=57.105     E(BOND)=199.579    E(ANGL)=376.308    |
 | E(IMPR)=60.946     E(VDW )=32.186     E(CDIH)=29.341     E(NOE )=25.972     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1527.133        E(kin)=791.043       temperature=986.545    |
 | Etotal =736.090    grad(E)=60.523     E(BOND)=225.575    E(ANGL)=347.571    |
 | E(IMPR)=67.503     E(VDW )=33.369     E(CDIH)=27.161     E(NOE )=34.910     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1527.518        E(kin)=792.552       temperature=988.427    |
 | Etotal =734.965    grad(E)=58.669     E(BOND)=235.532    E(ANGL)=347.844    |
 | E(IMPR)=62.331     E(VDW )=32.861     E(CDIH)=27.770     E(NOE )=28.627     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1510.159        E(kin)=789.921       temperature=985.146    |
 | Etotal =720.237    grad(E)=57.767     E(BOND)=216.285    E(ANGL)=352.681    |
 | E(IMPR)=66.487     E(VDW )=30.635     E(CDIH)=36.533     E(NOE )=17.617     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1558.517        E(kin)=798.433       temperature=995.762    |
 | Etotal =760.084    grad(E)=62.538     E(BOND)=236.408    E(ANGL)=354.452    |
 | E(IMPR)=65.205     E(VDW )=27.557     E(CDIH)=51.475     E(NOE )=24.987     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1525.394        E(kin)=817.317       temperature=1019.312   |
 | Etotal =708.077    grad(E)=55.848     E(BOND)=201.175    E(ANGL)=327.084    |
 | E(IMPR)=90.822     E(VDW )=27.724     E(CDIH)=31.119     E(NOE )=30.153     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1567.353        E(kin)=784.253       temperature=978.077    |
 | Etotal =783.100    grad(E)=62.021     E(BOND)=246.443    E(ANGL)=356.930    |
 | E(IMPR)=70.699     E(VDW )=26.079     E(CDIH)=31.048     E(NOE )=51.900     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1566.442        E(kin)=806.671       temperature=1006.035   |
 | Etotal =759.771    grad(E)=59.320     E(BOND)=211.962    E(ANGL)=338.993    |
 | E(IMPR)=103.796    E(VDW )=28.030     E(CDIH)=38.394     E(NOE )=38.597     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1584.291        E(kin)=748.854       temperature=933.930    |
 | Etotal =835.437    grad(E)=61.382     E(BOND)=242.572    E(ANGL)=381.921    |
 | E(IMPR)=93.787     E(VDW )=30.198     E(CDIH)=51.772     E(NOE )=35.187     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1636.160        E(kin)=802.937       temperature=1001.378   |
 | Etotal =833.224    grad(E)=61.801     E(BOND)=241.392    E(ANGL)=374.616    |
 | E(IMPR)=105.750    E(VDW )=30.046     E(CDIH)=55.576     E(NOE )=25.843     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1639.804        E(kin)=818.648       temperature=1020.973   |
 | Etotal =821.155    grad(E)=61.941     E(BOND)=233.340    E(ANGL)=392.107    |
 | E(IMPR)=85.222     E(VDW )=28.425     E(CDIH)=60.419     E(NOE )=21.642     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1600.846        E(kin)=788.745       temperature=983.679    |
 | Etotal =812.102    grad(E)=61.418     E(BOND)=226.111    E(ANGL)=382.531    |
 | E(IMPR)=88.285     E(VDW )=28.144     E(CDIH)=55.955     E(NOE )=31.076     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1590.041        E(kin)=796.241       temperature=993.028    |
 | Etotal =793.800    grad(E)=61.870     E(BOND)=237.014    E(ANGL)=363.578    |
 | E(IMPR)=80.673     E(VDW )=27.734     E(CDIH)=64.022     E(NOE )=20.778     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1624.317        E(kin)=792.176       temperature=987.958    |
 | Etotal =832.141    grad(E)=59.093     E(BOND)=228.312    E(ANGL)=390.145    |
 | E(IMPR)=91.590     E(VDW )=26.649     E(CDIH)=71.126     E(NOE )=24.319     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1645.177        E(kin)=824.946       temperature=1028.826   |
 | Etotal =820.232    grad(E)=59.323     E(BOND)=232.432    E(ANGL)=374.446    |
 | E(IMPR)=84.403     E(VDW )=25.577     E(CDIH)=68.425     E(NOE )=34.950     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1612.278        E(kin)=801.733       temperature=999.878    |
 | Etotal =810.544    grad(E)=61.840     E(BOND)=249.559    E(ANGL)=353.317    |
 | E(IMPR)=63.725     E(VDW )=26.691     E(CDIH)=81.755     E(NOE )=35.497     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1627.246        E(kin)=791.325       temperature=986.896    |
 | Etotal =835.921    grad(E)=63.102     E(BOND)=245.621    E(ANGL)=381.051    |
 | E(IMPR)=85.059     E(VDW )=25.540     E(CDIH)=69.446     E(NOE )=29.203     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1639.195        E(kin)=834.249       temperature=1040.429   |
 | Etotal =804.947    grad(E)=63.732     E(BOND)=238.058    E(ANGL)=391.084    |
 | E(IMPR)=65.386     E(VDW )=25.292     E(CDIH)=61.398     E(NOE )=23.728     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1608.573        E(kin)=784.865       temperature=978.840    |
 | Etotal =823.708    grad(E)=63.439     E(BOND)=264.641    E(ANGL)=381.743    |
 | E(IMPR)=65.585     E(VDW )=25.057     E(CDIH)=53.830     E(NOE )=32.852     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1614.271        E(kin)=776.620       temperature=968.558    |
 | Etotal =837.650    grad(E)=63.615     E(BOND)=222.054    E(ANGL)=414.644    |
 | E(IMPR)=81.847     E(VDW )=22.555     E(CDIH)=59.095     E(NOE )=37.456     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1640.753        E(kin)=823.750       temperature=1027.336   |
 | Etotal =817.002    grad(E)=63.507     E(BOND)=244.499    E(ANGL)=359.888    |
 | E(IMPR)=99.933     E(VDW )=22.591     E(CDIH)=54.471     E(NOE )=35.621     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1620.891        E(kin)=776.494       temperature=968.401    |
 | Etotal =844.397    grad(E)=63.721     E(BOND)=262.266    E(ANGL)=400.522    |
 | E(IMPR)=74.747     E(VDW )=24.140     E(CDIH)=44.593     E(NOE )=38.128     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1593.036        E(kin)=769.220       temperature=959.328    |
 | Etotal =823.816    grad(E)=61.840     E(BOND)=253.358    E(ANGL)=383.283    |
 | E(IMPR)=78.402     E(VDW )=24.944     E(CDIH)=52.659     E(NOE )=31.171     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1613.093        E(kin)=774.871       temperature=966.376    |
 | Etotal =838.223    grad(E)=61.544     E(BOND)=241.212    E(ANGL)=391.616    |
 | E(IMPR)=85.634     E(VDW )=26.022     E(CDIH)=57.442     E(NOE )=36.297     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1587.997        E(kin)=775.728       temperature=967.446    |
 | Etotal =812.268    grad(E)=61.471     E(BOND)=245.505    E(ANGL)=395.662    |
 | E(IMPR)=72.474     E(VDW )=28.911     E(CDIH)=38.755     E(NOE )=30.961     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1622.060        E(kin)=824.396       temperature=1028.141   |
 | Etotal =797.665    grad(E)=60.184     E(BOND)=213.899    E(ANGL)=398.179    |
 | E(IMPR)=75.250     E(VDW )=26.359     E(CDIH)=36.963     E(NOE )=47.016     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1580.238        E(kin)=769.197       temperature=959.300    |
 | Etotal =811.041    grad(E)=62.611     E(BOND)=249.978    E(ANGL)=384.551    |
 | E(IMPR)=83.722     E(VDW )=26.804     E(CDIH)=33.217     E(NOE )=32.769     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1577.547        E(kin)=792.427       temperature=988.271    |
 | Etotal =785.120    grad(E)=61.013     E(BOND)=240.457    E(ANGL)=382.597    |
 | E(IMPR)=88.997     E(VDW )=27.056     E(CDIH)=26.968     E(NOE )=19.046     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1567.350        E(kin)=798.537       temperature=995.892    |
 | Etotal =768.813    grad(E)=60.061     E(BOND)=237.326    E(ANGL)=372.705    |
 | E(IMPR)=80.032     E(VDW )=26.987     E(CDIH)=26.272     E(NOE )=25.491     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1550.706        E(kin)=822.445       temperature=1025.708   |
 | Etotal =728.261    grad(E)=58.902     E(BOND)=234.029    E(ANGL)=343.193    |
 | E(IMPR)=68.974     E(VDW )=27.991     E(CDIH)=32.220     E(NOE )=21.854     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1577.311        E(kin)=824.102       temperature=1027.774   |
 | Etotal =753.209    grad(E)=58.997     E(BOND)=205.200    E(ANGL)=373.810    |
 | E(IMPR)=82.372     E(VDW )=26.288     E(CDIH)=35.251     E(NOE )=30.287     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1573.921        E(kin)=787.754       temperature=982.443    |
 | Etotal =786.167    grad(E)=62.960     E(BOND)=224.760    E(ANGL)=399.152    |
 | E(IMPR)=69.708     E(VDW )=24.612     E(CDIH)=35.328     E(NOE )=32.608     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1567.350        E(kin)=789.366       temperature=984.454    |
 | Etotal =777.983    grad(E)=61.083     E(BOND)=243.916    E(ANGL)=362.927    |
 | E(IMPR)=82.042     E(VDW )=20.973     E(CDIH)=35.655     E(NOE )=32.470     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1566.302        E(kin)=815.246       temperature=1016.730   |
 | Etotal =751.056    grad(E)=58.827     E(BOND)=197.932    E(ANGL)=397.473    |
 | E(IMPR)=75.455     E(VDW )=16.149     E(CDIH)=36.799     E(NOE )=27.247     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1575.020        E(kin)=816.751       temperature=1018.606   |
 | Etotal =758.269    grad(E)=62.103     E(BOND)=250.765    E(ANGL)=338.333    |
 | E(IMPR)=70.899     E(VDW )=16.059     E(CDIH)=44.940     E(NOE )=37.273     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1567.271        E(kin)=788.480       temperature=983.349    |
 | Etotal =778.791    grad(E)=62.182     E(BOND)=215.652    E(ANGL)=392.960    |
 | E(IMPR)=86.042     E(VDW )=17.831     E(CDIH)=45.070     E(NOE )=21.236     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1539.187        E(kin)=814.537       temperature=1015.845   |
 | Etotal =724.650    grad(E)=60.553     E(BOND)=254.946    E(ANGL)=314.384    |
 | E(IMPR)=68.504     E(VDW )=19.675     E(CDIH)=42.608     E(NOE )=24.533     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1527.717        E(kin)=778.212       temperature=970.544    |
 | Etotal =749.505    grad(E)=60.198     E(BOND)=253.990    E(ANGL)=349.776    |
 | E(IMPR)=62.110     E(VDW )=19.372     E(CDIH)=39.939     E(NOE )=24.318     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1549.956        E(kin)=798.877       temperature=996.315    |
 | Etotal =751.079    grad(E)=62.365     E(BOND)=261.153    E(ANGL)=344.733    |
 | E(IMPR)=65.582     E(VDW )=19.366     E(CDIH)=40.680     E(NOE )=19.565     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1555.133        E(kin)=798.494       temperature=995.838    |
 | Etotal =756.639    grad(E)=61.170     E(BOND)=238.953    E(ANGL)=365.134    |
 | E(IMPR)=80.229     E(VDW )=18.967     E(CDIH)=31.472     E(NOE )=21.884     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1553.959        E(kin)=838.615       temperature=1045.874   |
 | Etotal =715.344    grad(E)=60.421     E(BOND)=224.981    E(ANGL)=360.136    |
 | E(IMPR)=59.684     E(VDW )=18.328     E(CDIH)=28.150     E(NOE )=24.066     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1581.596        E(kin)=818.202       temperature=1020.416   |
 | Etotal =763.394    grad(E)=60.012     E(BOND)=217.136    E(ANGL)=356.037    |
 | E(IMPR)=92.718     E(VDW )=17.286     E(CDIH)=41.846     E(NOE )=38.371     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1636.107        E(kin)=796.906       temperature=993.857    |
 | Etotal =839.201    grad(E)=60.025     E(BOND)=218.635    E(ANGL)=414.054    |
 | E(IMPR)=99.341     E(VDW )=17.881     E(CDIH)=46.766     E(NOE )=42.523     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1607.765        E(kin)=785.400       temperature=979.507    |
 | Etotal =822.365    grad(E)=63.260     E(BOND)=247.037    E(ANGL)=407.514    |
 | E(IMPR)=75.923     E(VDW )=16.960     E(CDIH)=47.930     E(NOE )=27.001     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1625.347        E(kin)=798.143       temperature=995.400    |
 | Etotal =827.203    grad(E)=60.998     E(BOND)=249.464    E(ANGL)=374.205    |
 | E(IMPR)=88.817     E(VDW )=16.267     E(CDIH)=54.369     E(NOE )=44.082     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1586.387        E(kin)=767.641       temperature=957.360    |
 | Etotal =818.746    grad(E)=63.754     E(BOND)=256.543    E(ANGL)=387.128    |
 | E(IMPR)=76.338     E(VDW )=15.092     E(CDIH)=58.331     E(NOE )=25.313     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1553.502        E(kin)=775.066       temperature=966.619    |
 | Etotal =778.436    grad(E)=60.763     E(BOND)=214.220    E(ANGL)=424.169    |
 | E(IMPR)=63.585     E(VDW )=14.637     E(CDIH)=44.677     E(NOE )=17.148     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1548.696        E(kin)=813.588       temperature=1014.662   |
 | Etotal =735.108    grad(E)=60.028     E(BOND)=247.852    E(ANGL)=327.269    |
 | E(IMPR)=71.943     E(VDW )=14.868     E(CDIH)=48.958     E(NOE )=24.218     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1578.333        E(kin)=817.178       temperature=1019.139   |
 | Etotal =761.155    grad(E)=60.722     E(BOND)=242.839    E(ANGL)=343.891    |
 | E(IMPR)=87.380     E(VDW )=15.873     E(CDIH)=49.790     E(NOE )=21.383     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1554.796        E(kin)=836.253       temperature=1042.928   |
 | Etotal =718.544    grad(E)=60.787     E(BOND)=224.480    E(ANGL)=352.055    |
 | E(IMPR)=68.249     E(VDW )=16.109     E(CDIH)=32.699     E(NOE )=24.952     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1586.182        E(kin)=795.560       temperature=992.179    |
 | Etotal =790.622    grad(E)=61.772     E(BOND)=235.606    E(ANGL)=381.021    |
 | E(IMPR)=94.686     E(VDW )=15.710     E(CDIH)=39.085     E(NOE )=24.513     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1584.280        E(kin)=787.379       temperature=981.976    |
 | Etotal =796.901    grad(E)=60.450     E(BOND)=246.837    E(ANGL)=381.382    |
 | E(IMPR)=87.166     E(VDW )=15.067     E(CDIH)=34.401     E(NOE )=32.048     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1609.232        E(kin)=766.510       temperature=955.949    |
 | Etotal =842.722    grad(E)=64.426     E(BOND)=248.089    E(ANGL)=426.898    |
 | E(IMPR)=80.098     E(VDW )=14.778     E(CDIH)=28.163     E(NOE )=44.696     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1612.492        E(kin)=797.122       temperature=994.127    |
 | Etotal =815.370    grad(E)=60.741     E(BOND)=243.979    E(ANGL)=394.222    |
 | E(IMPR)=98.942     E(VDW )=16.982     E(CDIH)=32.117     E(NOE )=29.128     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1638.241        E(kin)=784.971       temperature=978.973    |
 | Etotal =853.270    grad(E)=63.885     E(BOND)=266.036    E(ANGL)=413.001    |
 | E(IMPR)=91.351     E(VDW )=18.257     E(CDIH)=33.406     E(NOE )=31.219     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1597.340        E(kin)=799.628       temperature=997.252    |
 | Etotal =797.712    grad(E)=59.671     E(BOND)=231.540    E(ANGL)=389.597    |
 | E(IMPR)=94.178     E(VDW )=16.161     E(CDIH)=29.161     E(NOE )=37.076     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1597.249        E(kin)=807.832       temperature=1007.484   |
 | Etotal =789.417    grad(E)=61.156     E(BOND)=230.606    E(ANGL)=401.140    |
 | E(IMPR)=78.901     E(VDW )=15.195     E(CDIH)=31.963     E(NOE )=31.613     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1590.474        E(kin)=766.725       temperature=956.217    |
 | Etotal =823.749    grad(E)=65.630     E(BOND)=261.395    E(ANGL)=406.903    |
 | E(IMPR)=81.031     E(VDW )=13.358     E(CDIH)=37.964     E(NOE )=23.098     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1566.300        E(kin)=813.444       temperature=1014.482   |
 | Etotal =752.856    grad(E)=62.984     E(BOND)=242.682    E(ANGL)=366.611    |
 | E(IMPR)=71.580     E(VDW )=12.292     E(CDIH)=31.234     E(NOE )=28.457     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1535.985        E(kin)=787.334       temperature=981.919    |
 | Etotal =748.651    grad(E)=62.241     E(BOND)=277.246    E(ANGL)=309.208    |
 | E(IMPR)=83.076     E(VDW )=12.913     E(CDIH)=37.373     E(NOE )=28.835     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1571.792        E(kin)=812.649       temperature=1013.491   |
 | Etotal =759.143    grad(E)=62.521     E(BOND)=236.263    E(ANGL)=366.584    |
 | E(IMPR)=67.169     E(VDW )=14.398     E(CDIH)=51.081     E(NOE )=23.649     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1592.383        E(kin)=821.201       temperature=1024.156   |
 | Etotal =771.183    grad(E)=61.173     E(BOND)=235.212    E(ANGL)=361.620    |
 | E(IMPR)=83.560     E(VDW )=16.208     E(CDIH)=55.460     E(NOE )=19.123     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1590.123        E(kin)=814.893       temperature=1016.290   |
 | Etotal =775.229    grad(E)=62.632     E(BOND)=264.107    E(ANGL)=346.437    |
 | E(IMPR)=60.276     E(VDW )=17.607     E(CDIH)=54.642     E(NOE )=32.160     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1579.778        E(kin)=808.456       temperature=1008.262   |
 | Etotal =771.322    grad(E)=63.374     E(BOND)=232.130    E(ANGL)=388.104    |
 | E(IMPR)=68.001     E(VDW )=19.134     E(CDIH)=44.409     E(NOE )=19.544     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1569.511        E(kin)=813.608       temperature=1014.687   |
 | Etotal =755.903    grad(E)=62.543     E(BOND)=273.540    E(ANGL)=326.548    |
 | E(IMPR)=81.702     E(VDW )=21.042     E(CDIH)=35.364     E(NOE )=17.706     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1596.326        E(kin)=814.876       temperature=1016.268   |
 | Etotal =781.450    grad(E)=62.638     E(BOND)=283.376    E(ANGL)=329.895    |
 | E(IMPR)=90.097     E(VDW )=22.874     E(CDIH)=35.886     E(NOE )=19.322     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1611.061        E(kin)=818.312       temperature=1020.553   |
 | Etotal =792.749    grad(E)=64.251     E(BOND)=233.659    E(ANGL)=380.669    |
 | E(IMPR)=92.624     E(VDW )=21.704     E(CDIH)=42.920     E(NOE )=21.173     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1585.119        E(kin)=818.218       temperature=1020.436   |
 | Etotal =766.902    grad(E)=62.858     E(BOND)=213.926    E(ANGL)=389.122    |
 | E(IMPR)=79.112     E(VDW )=20.569     E(CDIH)=38.276     E(NOE )=25.897     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1584.632        E(kin)=824.201       temperature=1027.898   |
 | Etotal =760.431    grad(E)=63.408     E(BOND)=250.842    E(ANGL)=379.523    |
 | E(IMPR)=57.365     E(VDW )=18.832     E(CDIH)=35.126     E(NOE )=18.743     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1586.813        E(kin)=790.469       temperature=985.829    |
 | Etotal =796.345    grad(E)=66.613     E(BOND)=291.179    E(ANGL)=353.964    |
 | E(IMPR)=79.006     E(VDW )=16.331     E(CDIH)=35.907     E(NOE )=19.957     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1560.159        E(kin)=821.308       temperature=1024.289   |
 | Etotal =738.851    grad(E)=63.024     E(BOND)=224.535    E(ANGL)=394.544    |
 | E(IMPR)=66.341     E(VDW )=15.837     E(CDIH)=23.258     E(NOE )=14.336     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1584.767        E(kin)=790.671       temperature=986.081    |
 | Etotal =794.095    grad(E)=64.688     E(BOND)=274.881    E(ANGL)=362.135    |
 | E(IMPR)=93.151     E(VDW )=15.363     E(CDIH)=24.968     E(NOE )=23.598     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1579.734        E(kin)=792.793       temperature=988.727    |
 | Etotal =786.942    grad(E)=63.046     E(BOND)=260.203    E(ANGL)=360.675    |
 | E(IMPR)=82.238     E(VDW )=14.697     E(CDIH)=43.759     E(NOE )=25.371     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1603.222        E(kin)=805.144       temperature=1004.131   |
 | Etotal =798.078    grad(E)=64.592     E(BOND)=235.922    E(ANGL)=389.961    |
 | E(IMPR)=79.425     E(VDW )=15.945     E(CDIH)=62.575     E(NOE )=14.250     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1605.440        E(kin)=797.778       temperature=994.945    |
 | Etotal =807.662    grad(E)=64.518     E(BOND)=230.438    E(ANGL)=397.496    |
 | E(IMPR)=92.226     E(VDW )=16.756     E(CDIH)=57.429     E(NOE )=13.317     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1617.609        E(kin)=795.694       temperature=992.346    |
 | Etotal =821.915    grad(E)=67.395     E(BOND)=301.425    E(ANGL)=367.540    |
 | E(IMPR)=69.260     E(VDW )=15.325     E(CDIH)=50.266     E(NOE )=18.099     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1606.748        E(kin)=782.337       temperature=975.687    |
 | Etotal =824.411    grad(E)=64.958     E(BOND)=280.218    E(ANGL)=389.795    |
 | E(IMPR)=68.582     E(VDW )=13.680     E(CDIH)=48.758     E(NOE )=23.378     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1602.388        E(kin)=803.530       temperature=1002.118   |
 | Etotal =798.858    grad(E)=64.160     E(BOND)=264.235    E(ANGL)=376.836    |
 | E(IMPR)=71.673     E(VDW )=13.917     E(CDIH)=51.523     E(NOE )=20.673     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1611.207        E(kin)=803.967       temperature=1002.663   |
 | Etotal =807.240    grad(E)=67.592     E(BOND)=276.224    E(ANGL)=360.630    |
 | E(IMPR)=72.983     E(VDW )=12.626     E(CDIH)=58.626     E(NOE )=26.152     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1612.548        E(kin)=824.123       temperature=1027.801   |
 | Etotal =788.425    grad(E)=63.817     E(BOND)=259.597    E(ANGL)=361.678    |
 | E(IMPR)=86.396     E(VDW )=14.339     E(CDIH)=44.446     E(NOE )=21.968     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1567.912        E(kin)=812.622       temperature=1013.457   |
 | Etotal =755.290    grad(E)=62.513     E(BOND)=236.132    E(ANGL)=332.517    |
 | E(IMPR)=96.127     E(VDW )=14.649     E(CDIH)=44.736     E(NOE )=31.128     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1614.494        E(kin)=791.806       temperature=987.497    |
 | Etotal =822.688    grad(E)=63.986     E(BOND)=281.486    E(ANGL)=376.881    |
 | E(IMPR)=79.628     E(VDW )=15.197     E(CDIH)=49.214     E(NOE )=20.282     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1574.583        E(kin)=777.460       temperature=969.605    |
 | Etotal =797.123    grad(E)=65.505     E(BOND)=280.481    E(ANGL)=352.089    |
 | E(IMPR)=87.415     E(VDW )=15.539     E(CDIH)=42.486     E(NOE )=19.113     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1609.232        E(kin)=853.785       temperature=1064.793   |
 | Etotal =755.447    grad(E)=61.621     E(BOND)=240.946    E(ANGL)=347.193    |
 | E(IMPR)=83.915     E(VDW )=15.468     E(CDIH)=41.581     E(NOE )=26.344     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1600.110        E(kin)=806.119       temperature=1005.347   |
 | Etotal =793.991    grad(E)=62.635     E(BOND)=260.396    E(ANGL)=360.224    |
 | E(IMPR)=88.782     E(VDW )=17.400     E(CDIH)=42.889     E(NOE )=24.299     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1603.601        E(kin)=781.746       temperature=974.950    |
 | Etotal =821.856    grad(E)=68.661     E(BOND)=258.917    E(ANGL)=407.773    |
 | E(IMPR)=91.881     E(VDW )=17.117     E(CDIH)=30.602     E(NOE )=15.566     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1610.328        E(kin)=823.352       temperature=1026.839   |
 | Etotal =786.976    grad(E)=67.025     E(BOND)=242.930    E(ANGL)=360.989    |
 | E(IMPR)=91.956     E(VDW )=16.667     E(CDIH)=41.897     E(NOE )=32.537     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1593.720        E(kin)=772.794       temperature=963.786    |
 | Etotal =820.926    grad(E)=68.068     E(BOND)=276.207    E(ANGL)=379.604    |
 | E(IMPR)=81.966     E(VDW )=16.683     E(CDIH)=45.283     E(NOE )=21.182     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1570.867        E(kin)=845.559       temperature=1054.535   |
 | Etotal =725.308    grad(E)=63.964     E(BOND)=254.558    E(ANGL)=319.034    |
 | E(IMPR)=71.841     E(VDW )=15.437     E(CDIH)=34.307     E(NOE )=30.130     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1580.759        E(kin)=816.336       temperature=1018.090   |
 | Etotal =764.422    grad(E)=63.212     E(BOND)=254.461    E(ANGL)=347.448    |
 | E(IMPR)=78.782     E(VDW )=17.200     E(CDIH)=37.250     E(NOE )=29.281     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1598.784        E(kin)=837.631       temperature=1044.647   |
 | Etotal =761.153    grad(E)=64.930     E(BOND)=267.215    E(ANGL)=344.584    |
 | E(IMPR)=72.301     E(VDW )=20.489     E(CDIH)=42.175     E(NOE )=14.389     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1613.924        E(kin)=820.626       temperature=1023.439   |
 | Etotal =793.299    grad(E)=66.989     E(BOND)=286.689    E(ANGL)=349.416    |
 | E(IMPR)=72.530     E(VDW )=19.763     E(CDIH)=46.176     E(NOE )=18.725     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1636.644        E(kin)=802.976       temperature=1001.427   |
 | Etotal =833.668    grad(E)=65.624     E(BOND)=294.695    E(ANGL)=336.501    |
 | E(IMPR)=96.405     E(VDW )=20.636     E(CDIH)=50.797     E(NOE )=34.635     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1624.561        E(kin)=771.939       temperature=962.720    |
 | Etotal =852.622    grad(E)=68.350     E(BOND)=275.463    E(ANGL)=394.568    |
 | E(IMPR)=82.414     E(VDW )=20.536     E(CDIH)=55.373     E(NOE )=24.268     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1611.695        E(kin)=829.398       temperature=1034.379   |
 | Etotal =782.297    grad(E)=65.673     E(BOND)=265.072    E(ANGL)=332.662    |
 | E(IMPR)=68.313     E(VDW )=22.699     E(CDIH)=71.556     E(NOE )=21.995     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1645.675        E(kin)=829.531       temperature=1034.546   |
 | Etotal =816.143    grad(E)=67.758     E(BOND)=262.354    E(ANGL)=374.418    |
 | E(IMPR)=75.160     E(VDW )=24.596     E(CDIH)=45.125     E(NOE )=34.490     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1638.378        E(kin)=762.766       temperature=951.280    |
 | Etotal =875.612    grad(E)=69.225     E(BOND)=292.048    E(ANGL)=390.757    |
 | E(IMPR)=94.670     E(VDW )=27.537     E(CDIH)=40.462     E(NOE )=30.137     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1673.626        E(kin)=787.046       temperature=981.560    |
 | Etotal =886.580    grad(E)=68.068     E(BOND)=269.588    E(ANGL)=426.148    |
 | E(IMPR)=95.336     E(VDW )=28.943     E(CDIH)=48.831     E(NOE )=17.733     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1634.994        E(kin)=762.759       temperature=951.270    |
 | Etotal =872.235    grad(E)=69.287     E(BOND)=290.994    E(ANGL)=394.467    |
 | E(IMPR)=80.385     E(VDW )=31.032     E(CDIH)=43.062     E(NOE )=32.295     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1624.384        E(kin)=769.051       temperature=959.118    |
 | Etotal =855.333    grad(E)=67.217     E(BOND)=296.779    E(ANGL)=359.742    |
 | E(IMPR)=112.809    E(VDW )=29.263     E(CDIH)=35.419     E(NOE )=21.321     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1627.180        E(kin)=841.056       temperature=1048.918   |
 | Etotal =786.124    grad(E)=65.310     E(BOND)=246.303    E(ANGL)=360.183    |
 | E(IMPR)=100.995    E(VDW )=27.196     E(CDIH)=25.897     E(NOE )=25.550     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1627.815        E(kin)=786.771       temperature=981.217    |
 | Etotal =841.044    grad(E)=66.150     E(BOND)=276.934    E(ANGL)=383.574    |
 | E(IMPR)=101.013    E(VDW )=26.565     E(CDIH)=30.828     E(NOE )=22.130     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1625.610        E(kin)=782.234       temperature=975.558    |
 | Etotal =843.376    grad(E)=65.384     E(BOND)=262.327    E(ANGL)=393.621    |
 | E(IMPR)=122.543    E(VDW )=25.331     E(CDIH)=29.114     E(NOE )=10.440     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1624.266        E(kin)=765.541       temperature=954.741    |
 | Etotal =858.725    grad(E)=66.867     E(BOND)=269.833    E(ANGL)=416.280    |
 | E(IMPR)=93.681     E(VDW )=26.984     E(CDIH)=28.457     E(NOE )=23.490     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1628.332        E(kin)=813.372       temperature=1014.393   |
 | Etotal =814.960    grad(E)=65.408     E(BOND)=263.566    E(ANGL)=371.280    |
 | E(IMPR)=97.595     E(VDW )=24.890     E(CDIH)=34.318     E(NOE )=23.312     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1618.166        E(kin)=785.711       temperature=979.895    |
 | Etotal =832.456    grad(E)=64.794     E(BOND)=253.498    E(ANGL)=401.526    |
 | E(IMPR)=66.379     E(VDW )=24.736     E(CDIH)=43.978     E(NOE )=42.339     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1627.201        E(kin)=855.697       temperature=1067.178   |
 | Etotal =771.505    grad(E)=62.511     E(BOND)=254.765    E(ANGL)=347.402    |
 | E(IMPR)=66.490     E(VDW )=26.191     E(CDIH)=44.976     E(NOE )=31.681     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1621.357        E(kin)=784.439       temperature=978.309    |
 | Etotal =836.917    grad(E)=68.365     E(BOND)=275.588    E(ANGL)=369.553    |
 | E(IMPR)=83.295     E(VDW )=27.255     E(CDIH)=42.642     E(NOE )=38.584     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1615.540        E(kin)=838.899       temperature=1046.228   |
 | Etotal =776.641    grad(E)=62.752     E(BOND)=250.913    E(ANGL)=336.416    |
 | E(IMPR)=100.950    E(VDW )=29.513     E(CDIH)=31.189     E(NOE )=27.659     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1609.011        E(kin)=767.722       temperature=957.461    |
 | Etotal =841.288    grad(E)=68.078     E(BOND)=283.599    E(ANGL)=387.717    |
 | E(IMPR)=83.679     E(VDW )=30.603     E(CDIH)=33.125     E(NOE )=22.566     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1608.925        E(kin)=792.224       temperature=988.018    |
 | Etotal =816.701    grad(E)=68.183     E(BOND)=282.356    E(ANGL)=358.900    |
 | E(IMPR)=91.448     E(VDW )=29.138     E(CDIH)=31.937     E(NOE )=22.922     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1589.866        E(kin)=824.514       temperature=1028.288   |
 | Etotal =765.352    grad(E)=65.799     E(BOND)=240.864    E(ANGL)=369.849    |
 | E(IMPR)=81.919     E(VDW )=28.076     E(CDIH)=26.083     E(NOE )=18.562     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1604.925        E(kin)=805.554       temperature=1004.643   |
 | Etotal =799.371    grad(E)=66.192     E(BOND)=234.720    E(ANGL)=386.916    |
 | E(IMPR)=85.553     E(VDW )=29.023     E(CDIH)=36.238     E(NOE )=26.921     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1588.389        E(kin)=843.156       temperature=1051.537   |
 | Etotal =745.233    grad(E)=63.216     E(BOND)=260.890    E(ANGL)=332.239    |
 | E(IMPR)=53.331     E(VDW )=28.982     E(CDIH)=39.309     E(NOE )=30.482     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1599.052        E(kin)=793.394       temperature=989.478    |
 | Etotal =805.657    grad(E)=68.635     E(BOND)=272.359    E(ANGL)=354.474    |
 | E(IMPR)=83.037     E(VDW )=28.754     E(CDIH)=36.766     E(NOE )=30.268     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1600.309        E(kin)=786.452       temperature=980.820    |
 | Etotal =813.857    grad(E)=66.480     E(BOND)=283.650    E(ANGL)=360.898    |
 | E(IMPR)=81.487     E(VDW )=27.724     E(CDIH)=38.692     E(NOE )=21.407     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1610.809        E(kin)=796.213       temperature=992.992    |
 | Etotal =814.596    grad(E)=67.454     E(BOND)=297.441    E(ANGL)=349.797    |
 | E(IMPR)=73.810     E(VDW )=25.331     E(CDIH)=43.950     E(NOE )=24.268     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1602.320        E(kin)=799.467       temperature=997.051    |
 | Etotal =802.853    grad(E)=66.859     E(BOND)=255.837    E(ANGL)=371.615    |
 | E(IMPR)=73.951     E(VDW )=21.477     E(CDIH)=38.858     E(NOE )=41.115     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1606.041        E(kin)=801.842       temperature=1000.013   |
 | Etotal =804.199    grad(E)=65.093     E(BOND)=275.715    E(ANGL)=337.240    |
 | E(IMPR)=107.044    E(VDW )=18.585     E(CDIH)=40.342     E(NOE )=25.273     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1618.139        E(kin)=837.275       temperature=1044.203   |
 | Etotal =780.865    grad(E)=64.968     E(BOND)=271.631    E(ANGL)=342.458    |
 | E(IMPR)=87.492     E(VDW )=17.564     E(CDIH)=36.963     E(NOE )=24.757     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1614.079        E(kin)=788.613       temperature=983.514    |
 | Etotal =825.466    grad(E)=66.347     E(BOND)=272.032    E(ANGL)=366.296    |
 | E(IMPR)=78.576     E(VDW )=16.966     E(CDIH)=37.426     E(NOE )=54.169     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1606.041        E(kin)=787.401       temperature=982.003    |
 | Etotal =818.640    grad(E)=66.650     E(BOND)=285.375    E(ANGL)=361.668    |
 | E(IMPR)=92.851     E(VDW )=16.210     E(CDIH)=40.540     E(NOE )=21.996     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1623.700        E(kin)=793.778       temperature=989.956    |
 | Etotal =829.922    grad(E)=67.201     E(BOND)=289.630    E(ANGL)=382.623    |
 | E(IMPR)=74.435     E(VDW )=17.252     E(CDIH)=33.226     E(NOE )=32.756     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1631.349        E(kin)=774.269       temperature=965.625    |
 | Etotal =857.080    grad(E)=65.581     E(BOND)=265.639    E(ANGL)=411.574    |
 | E(IMPR)=95.242     E(VDW )=18.063     E(CDIH)=34.088     E(NOE )=32.475     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1600.957        E(kin)=797.067       temperature=994.058    |
 | Etotal =803.890    grad(E)=66.728     E(BOND)=284.045    E(ANGL)=356.187    |
 | E(IMPR)=91.072     E(VDW )=17.182     E(CDIH)=30.798     E(NOE )=24.607     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1603.479        E(kin)=770.027       temperature=960.335    |
 | Etotal =833.452    grad(E)=68.148     E(BOND)=280.059    E(ANGL)=383.472    |
 | E(IMPR)=99.894     E(VDW )=16.849     E(CDIH)=29.763     E(NOE )=23.415     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1612.304        E(kin)=821.882       temperature=1025.006   |
 | Etotal =790.422    grad(E)=65.291     E(BOND)=265.180    E(ANGL)=380.032    |
 | E(IMPR)=74.569     E(VDW )=16.516     E(CDIH)=28.665     E(NOE )=25.461     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1584.959        E(kin)=806.048       temperature=1005.259   |
 | Etotal =778.911    grad(E)=68.652     E(BOND)=316.458    E(ANGL)=327.696    |
 | E(IMPR)=70.395     E(VDW )=14.517     E(CDIH)=29.014     E(NOE )=20.831     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1590.656        E(kin)=840.558       temperature=1048.297   |
 | Etotal =750.098    grad(E)=66.532     E(BOND)=272.951    E(ANGL)=355.993    |
 | E(IMPR)=63.200     E(VDW )=14.178     E(CDIH)=28.342     E(NOE )=15.433     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1578.154        E(kin)=801.697       temperature=999.832    |
 | Etotal =776.457    grad(E)=63.553     E(BOND)=238.318    E(ANGL)=383.793    |
 | E(IMPR)=94.743     E(VDW )=14.478     E(CDIH)=24.450     E(NOE )=20.675     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1572.603        E(kin)=841.499       temperature=1049.471   |
 | Etotal =731.104    grad(E)=65.533     E(BOND)=285.610    E(ANGL)=310.555    |
 | E(IMPR)=71.024     E(VDW )=15.814     E(CDIH)=25.518     E(NOE )=22.583     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1583.077        E(kin)=794.694       temperature=991.098    |
 | Etotal =788.383    grad(E)=63.337     E(BOND)=276.868    E(ANGL)=358.602    |
 | E(IMPR)=74.013     E(VDW )=18.772     E(CDIH)=27.901     E(NOE )=32.227     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1616.678        E(kin)=814.554       temperature=1015.867   |
 | Etotal =802.124    grad(E)=66.556     E(BOND)=271.106    E(ANGL)=370.150    |
 | E(IMPR)=72.974     E(VDW )=21.499     E(CDIH)=32.854     E(NOE )=33.541     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1593.721        E(kin)=776.473       temperature=968.374    |
 | Etotal =817.248    grad(E)=64.264     E(BOND)=251.137    E(ANGL)=396.540    |
 | E(IMPR)=76.765     E(VDW )=21.621     E(CDIH)=41.793     E(NOE )=29.392     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1609.370        E(kin)=816.862       temperature=1018.745   |
 | Etotal =792.508    grad(E)=63.316     E(BOND)=241.041    E(ANGL)=398.137    |
 | E(IMPR)=70.039     E(VDW )=20.944     E(CDIH)=33.911     E(NOE )=28.435     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1607.142        E(kin)=790.647       temperature=986.052    |
 | Etotal =816.495    grad(E)=65.856     E(BOND)=269.815    E(ANGL)=402.740    |
 | E(IMPR)=80.698     E(VDW )=20.195     E(CDIH)=16.840     E(NOE )=26.207     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1601.686        E(kin)=807.593       temperature=1007.185   |
 | Etotal =794.093    grad(E)=66.995     E(BOND)=284.905    E(ANGL)=355.566    |
 | E(IMPR)=76.927     E(VDW )=19.605     E(CDIH)=22.648     E(NOE )=34.442     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1589.918        E(kin)=801.125       temperature=999.119    |
 | Etotal =788.793    grad(E)=66.094     E(BOND)=283.848    E(ANGL)=365.184    |
 | E(IMPR)=66.931     E(VDW )=18.818     E(CDIH)=28.918     E(NOE )=25.094     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1591.671        E(kin)=816.682       temperature=1018.521   |
 | Etotal =774.989    grad(E)=66.809     E(BOND)=289.839    E(ANGL)=333.891    |
 | E(IMPR)=69.858     E(VDW )=18.023     E(CDIH)=26.933     E(NOE )=36.446     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1573.826        E(kin)=805.029       temperature=1003.988   |
 | Etotal =768.797    grad(E)=65.926     E(BOND)=278.151    E(ANGL)=359.381    |
 | E(IMPR)=54.804     E(VDW )=18.256     E(CDIH)=28.764     E(NOE )=29.440     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1586.620        E(kin)=814.847       temperature=1016.232   |
 | Etotal =771.772    grad(E)=65.373     E(BOND)=276.912    E(ANGL)=376.093    |
 | E(IMPR)=56.492     E(VDW )=18.328     E(CDIH)=30.652     E(NOE )=13.296     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1597.919        E(kin)=789.289       temperature=984.357    |
 | Etotal =808.631    grad(E)=66.243     E(BOND)=255.702    E(ANGL)=405.540    |
 | E(IMPR)=70.965     E(VDW )=16.718     E(CDIH)=35.412     E(NOE )=24.295     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1614.713        E(kin)=793.388       temperature=989.470    |
 | Etotal =821.325    grad(E)=67.830     E(BOND)=249.254    E(ANGL)=400.284    |
 | E(IMPR)=88.493     E(VDW )=16.433     E(CDIH)=46.966     E(NOE )=19.894     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1598.067        E(kin)=777.718       temperature=969.927    |
 | Etotal =820.349    grad(E)=66.653     E(BOND)=305.389    E(ANGL)=360.257    |
 | E(IMPR)=62.567     E(VDW )=17.255     E(CDIH)=46.713     E(NOE )=28.168     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1601.473        E(kin)=803.204       temperature=1001.712   |
 | Etotal =798.269    grad(E)=68.255     E(BOND)=295.733    E(ANGL)=351.401    |
 | E(IMPR)=67.724     E(VDW )=17.966     E(CDIH)=50.742     E(NOE )=14.702     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1623.152        E(kin)=794.217       temperature=990.503    |
 | Etotal =828.935    grad(E)=67.879     E(BOND)=272.959    E(ANGL)=391.375    |
 | E(IMPR)=67.412     E(VDW )=17.496     E(CDIH)=55.351     E(NOE )=24.343     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1604.885        E(kin)=761.888       temperature=950.184    |
 | Etotal =842.997    grad(E)=67.906     E(BOND)=279.431    E(ANGL)=397.935    |
 | E(IMPR)=82.003     E(VDW )=15.758     E(CDIH)=46.695     E(NOE )=21.175     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1610.511        E(kin)=777.855       temperature=970.097    |
 | Etotal =832.656    grad(E)=70.518     E(BOND)=280.117    E(ANGL)=401.280    |
 | E(IMPR)=70.820     E(VDW )=13.442     E(CDIH)=42.902     E(NOE )=24.094     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1597.280        E(kin)=825.614       temperature=1029.660   |
 | Etotal =771.665    grad(E)=65.712     E(BOND)=262.875    E(ANGL)=356.778    |
 | E(IMPR)=74.112     E(VDW )=14.241     E(CDIH)=29.981     E(NOE )=33.678     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1595.871        E(kin)=858.131       temperature=1070.214   |
 | Etotal =737.740    grad(E)=62.601     E(BOND)=240.195    E(ANGL)=365.178    |
 | E(IMPR)=66.104     E(VDW )=14.573     E(CDIH)=23.703     E(NOE )=27.988     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1560.145        E(kin)=778.599       temperature=971.025    |
 | Etotal =781.546    grad(E)=64.089     E(BOND)=270.888    E(ANGL)=367.645    |
 | E(IMPR)=81.121     E(VDW )=15.982     E(CDIH)=25.729     E(NOE )=20.180     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1594.384        E(kin)=829.489       temperature=1034.493   |
 | Etotal =764.895    grad(E)=64.025     E(BOND)=252.974    E(ANGL)=354.455    |
 | E(IMPR)=92.947     E(VDW )=15.465     E(CDIH)=26.291     E(NOE )=22.762     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1556.561        E(kin)=800.238       temperature=998.013    |
 | Etotal =756.322    grad(E)=62.350     E(BOND)=226.322    E(ANGL)=370.568    |
 | E(IMPR)=87.751     E(VDW )=15.192     E(CDIH)=28.875     E(NOE )=27.614     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1591.597        E(kin)=826.201       temperature=1030.392   |
 | Etotal =765.397    grad(E)=65.627     E(BOND)=274.376    E(ANGL)=353.733    |
 | E(IMPR)=79.769     E(VDW )=16.443     E(CDIH)=28.303     E(NOE )=12.772     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1603.450        E(kin)=778.614       temperature=971.045    |
 | Etotal =824.836    grad(E)=69.550     E(BOND)=284.646    E(ANGL)=397.174    |
 | E(IMPR)=82.636     E(VDW )=16.548     E(CDIH)=33.496     E(NOE )=10.335     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1602.936        E(kin)=736.677       temperature=918.743    |
 | Etotal =866.258    grad(E)=68.146     E(BOND)=308.487    E(ANGL)=376.407    |
 | E(IMPR)=100.966    E(VDW )=17.198     E(CDIH)=26.955     E(NOE )=36.244     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1606.852        E(kin)=805.297       temperature=1004.322   |
 | Etotal =801.554    grad(E)=65.548     E(BOND)=274.114    E(ANGL)=369.649    |
 | E(IMPR)=95.393     E(VDW )=17.823     E(CDIH)=28.315     E(NOE )=16.260     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1617.061        E(kin)=805.194       temperature=1004.193   |
 | Etotal =811.867    grad(E)=63.818     E(BOND)=263.538    E(ANGL)=367.129    |
 | E(IMPR)=123.871    E(VDW )=17.220     E(CDIH)=29.945     E(NOE )=10.163     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1617.518        E(kin)=796.397       temperature=993.222    |
 | Etotal =821.121    grad(E)=67.484     E(BOND)=284.741    E(ANGL)=391.948    |
 | E(IMPR)=75.592     E(VDW )=15.949     E(CDIH)=32.946     E(NOE )=19.945     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1612.418        E(kin)=771.206       temperature=961.805    |
 | Etotal =841.212    grad(E)=68.933     E(BOND)=259.497    E(ANGL)=416.270    |
 | E(IMPR)=96.661     E(VDW )=15.870     E(CDIH)=28.012     E(NOE )=24.902     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1602.523        E(kin)=822.416       temperature=1025.672   |
 | Etotal =780.107    grad(E)=65.301     E(BOND)=232.029    E(ANGL)=398.404    |
 | E(IMPR)=88.254     E(VDW )=16.164     E(CDIH)=27.058     E(NOE )=18.199     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1613.401        E(kin)=798.044       temperature=995.277    |
 | Etotal =815.356    grad(E)=66.915     E(BOND)=282.346    E(ANGL)=396.046    |
 | E(IMPR)=72.796     E(VDW )=16.719     E(CDIH)=28.074     E(NOE )=19.376     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1600.528        E(kin)=764.467       temperature=953.401    |
 | Etotal =836.061    grad(E)=69.683     E(BOND)=275.331    E(ANGL)=423.766    |
 | E(IMPR)=65.089     E(VDW )=15.525     E(CDIH)=22.016     E(NOE )=34.334     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1590.695        E(kin)=829.188       temperature=1034.118   |
 | Etotal =761.507    grad(E)=66.930     E(BOND)=279.481    E(ANGL)=357.890    |
 | E(IMPR)=66.073     E(VDW )=14.848     E(CDIH)=31.775     E(NOE )=11.440     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1614.864        E(kin)=743.816       temperature=927.646    |
 | Etotal =871.048    grad(E)=69.227     E(BOND)=285.823    E(ANGL)=430.098    |
 | E(IMPR)=77.580     E(VDW )=14.204     E(CDIH)=38.830     E(NOE )=24.514     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1613.106        E(kin)=778.911       temperature=971.414    |
 | Etotal =834.195    grad(E)=68.613     E(BOND)=278.147    E(ANGL)=381.521    |
 | E(IMPR)=81.296     E(VDW )=13.158     E(CDIH)=43.216     E(NOE )=36.858     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1638.488        E(kin)=794.431       temperature=990.771    |
 | Etotal =844.057    grad(E)=69.585     E(BOND)=280.866    E(ANGL)=370.370    |
 | E(IMPR)=91.038     E(VDW )=12.630     E(CDIH)=35.230     E(NOE )=53.923     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1625.168        E(kin)=806.569       temperature=1005.909   |
 | Etotal =818.599    grad(E)=69.158     E(BOND)=304.920    E(ANGL)=367.259    |
 | E(IMPR)=70.532     E(VDW )=12.704     E(CDIH)=22.977     E(NOE )=40.209     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1598.693        E(kin)=776.263       temperature=968.112    |
 | Etotal =822.430    grad(E)=66.220     E(BOND)=265.889    E(ANGL)=405.939    |
 | E(IMPR)=84.640     E(VDW )=12.526     E(CDIH)=25.179     E(NOE )=28.258     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1586.494        E(kin)=790.726       temperature=986.150    |
 | Etotal =795.767    grad(E)=65.704     E(BOND)=268.897    E(ANGL)=393.434    |
 | E(IMPR)=76.360     E(VDW )=12.407     E(CDIH)=24.211     E(NOE )=20.459     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1585.838        E(kin)=832.012       temperature=1037.640   |
 | Etotal =753.826    grad(E)=65.029     E(BOND)=264.455    E(ANGL)=339.796    |
 | E(IMPR)=76.535     E(VDW )=13.692     E(CDIH)=30.186     E(NOE )=29.163     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1586.265        E(kin)=799.977       temperature=997.687    |
 | Etotal =786.288    grad(E)=65.080     E(BOND)=244.201    E(ANGL)=385.884    |
 | E(IMPR)=83.409     E(VDW )=13.682     E(CDIH)=37.868     E(NOE )=21.243     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1599.964        E(kin)=804.561       temperature=1003.404   |
 | Etotal =795.403    grad(E)=67.049     E(BOND)=267.327    E(ANGL)=379.437    |
 | E(IMPR)=74.127     E(VDW )=15.030     E(CDIH)=33.387     E(NOE )=26.094     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1603.647        E(kin)=799.336       temperature=996.888    |
 | Etotal =804.311    grad(E)=66.406     E(BOND)=254.893    E(ANGL)=402.848    |
 | E(IMPR)=76.505     E(VDW )=17.524     E(CDIH)=28.487     E(NOE )=24.054     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1584.623        E(kin)=784.669       temperature=978.595    |
 | Etotal =799.954    grad(E)=68.137     E(BOND)=280.554    E(ANGL)=371.148    |
 | E(IMPR)=75.557     E(VDW )=17.074     E(CDIH)=28.951     E(NOE )=26.671     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1606.773        E(kin)=809.915       temperature=1010.081   |
 | Etotal =796.858    grad(E)=66.652     E(BOND)=260.856    E(ANGL)=387.785    |
 | E(IMPR)=73.215     E(VDW )=16.294     E(CDIH)=31.198     E(NOE )=27.510     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1576.521        E(kin)=798.177       temperature=995.443    |
 | Etotal =778.344    grad(E)=67.596     E(BOND)=291.446    E(ANGL)=343.853    |
 | E(IMPR)=78.864     E(VDW )=17.126     E(CDIH)=28.609     E(NOE )=18.447     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1612.384        E(kin)=790.023       temperature=985.273    |
 | Etotal =822.361    grad(E)=69.475     E(BOND)=287.486    E(ANGL)=397.924    |
 | E(IMPR)=73.836     E(VDW )=18.192     E(CDIH)=22.589     E(NOE )=22.334     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1619.881        E(kin)=789.369       temperature=984.458    |
 | Etotal =830.512    grad(E)=69.011     E(BOND)=266.275    E(ANGL)=400.826    |
 | E(IMPR)=89.224     E(VDW )=18.438     E(CDIH)=31.060     E(NOE )=24.688     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1608.412        E(kin)=798.213       temperature=995.487    |
 | Etotal =810.200    grad(E)=69.028     E(BOND)=250.813    E(ANGL)=417.405    |
 | E(IMPR)=77.019     E(VDW )=17.389     E(CDIH)=28.882     E(NOE )=18.692     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1604.672        E(kin)=798.822       temperature=996.247    |
 | Etotal =805.850    grad(E)=65.595     E(BOND)=287.895    E(ANGL)=383.157    |
 | E(IMPR)=60.137     E(VDW )=16.965     E(CDIH)=30.134     E(NOE )=27.562     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1624.603        E(kin)=793.693       temperature=989.850    |
 | Etotal =830.910    grad(E)=70.358     E(BOND)=275.086    E(ANGL)=391.946    |
 | E(IMPR)=81.878     E(VDW )=15.530     E(CDIH)=31.656     E(NOE )=34.813     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1598.761        E(kin)=778.192       temperature=970.518    |
 | Etotal =820.569    grad(E)=71.021     E(BOND)=298.202    E(ANGL)=369.698    |
 | E(IMPR)=83.698     E(VDW )=17.371     E(CDIH)=20.202     E(NOE )=31.399     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1626.852        E(kin)=790.300       temperature=985.618    |
 | Etotal =836.552    grad(E)=68.339     E(BOND)=292.853    E(ANGL)=400.856    |
 | E(IMPR)=74.526     E(VDW )=18.172     E(CDIH)=27.778     E(NOE )=22.367     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1632.161        E(kin)=808.848       temperature=1008.750   |
 | Etotal =823.313    grad(E)=70.523     E(BOND)=309.890    E(ANGL)=378.692    |
 | E(IMPR)=55.538     E(VDW )=19.151     E(CDIH)=28.255     E(NOE )=31.788     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1647.198        E(kin)=791.430       temperature=987.028    |
 | Etotal =855.768    grad(E)=69.714     E(BOND)=286.528    E(ANGL)=416.990    |
 | E(IMPR)=81.233     E(VDW )=19.446     E(CDIH)=29.881     E(NOE )=21.690     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1624.957        E(kin)=788.070       temperature=982.837    |
 | Etotal =836.887    grad(E)=71.071     E(BOND)=311.412    E(ANGL)=376.684    |
 | E(IMPR)=80.561     E(VDW )=19.830     E(CDIH)=27.458     E(NOE )=20.942     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1605.888        E(kin)=793.715       temperature=989.877    |
 | Etotal =812.173    grad(E)=69.677     E(BOND)=279.551    E(ANGL)=402.000    |
 | E(IMPR)=65.368     E(VDW )=19.716     E(CDIH)=33.076     E(NOE )=12.463     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1625.411        E(kin)=809.934       temperature=1010.105   |
 | Etotal =815.477    grad(E)=69.693     E(BOND)=288.920    E(ANGL)=376.955    |
 | E(IMPR)=81.383     E(VDW )=18.224     E(CDIH)=29.920     E(NOE )=20.075     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1612.853        E(kin)=793.552       temperature=989.674    |
 | Etotal =819.301    grad(E)=71.120     E(BOND)=316.199    E(ANGL)=355.092    |
 | E(IMPR)=74.444     E(VDW )=18.624     E(CDIH)=27.520     E(NOE )=27.423     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1601.511        E(kin)=835.839       temperature=1042.412   |
 | Etotal =765.672    grad(E)=67.021     E(BOND)=285.586    E(ANGL)=343.759    |
 | E(IMPR)=67.066     E(VDW )=17.968     E(CDIH)=27.524     E(NOE )=23.769     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1604.949        E(kin)=829.102       temperature=1034.010   |
 | Etotal =775.847    grad(E)=63.858     E(BOND)=255.641    E(ANGL)=376.456    |
 | E(IMPR)=74.739     E(VDW )=16.225     E(CDIH)=35.936     E(NOE )=16.850     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1594.280        E(kin)=835.062       temperature=1041.443   |
 | Etotal =759.218    grad(E)=64.809     E(BOND)=248.933    E(ANGL)=368.379    |
 | E(IMPR)=79.005     E(VDW )=14.752     E(CDIH)=29.975     E(NOE )=18.174     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1604.026        E(kin)=783.591       temperature=977.251    |
 | Etotal =820.435    grad(E)=68.052     E(BOND)=293.223    E(ANGL)=384.390    |
 | E(IMPR)=81.081     E(VDW )=16.762     E(CDIH)=24.734     E(NOE )=20.245     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1605.482        E(kin)=793.026       temperature=989.019    |
 | Etotal =812.455    grad(E)=67.938     E(BOND)=305.065    E(ANGL)=350.511    |
 | E(IMPR)=81.182     E(VDW )=16.700     E(CDIH)=32.080     E(NOE )=26.918     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1614.028        E(kin)=838.157       temperature=1045.303   |
 | Etotal =775.871    grad(E)=64.584     E(BOND)=246.120    E(ANGL)=377.012    |
 | E(IMPR)=77.331     E(VDW )=17.719     E(CDIH)=35.053     E(NOE )=22.635     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1621.346        E(kin)=836.298       temperature=1042.985   |
 | Etotal =785.048    grad(E)=63.757     E(BOND)=277.821    E(ANGL)=363.337    |
 | E(IMPR)=69.363     E(VDW )=18.245     E(CDIH)=39.831     E(NOE )=16.450     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1623.934        E(kin)=826.195       temperature=1030.385   |
 | Etotal =797.739    grad(E)=67.548     E(BOND)=271.903    E(ANGL)=375.591    |
 | E(IMPR)=65.360     E(VDW )=17.831     E(CDIH)=39.845     E(NOE )=27.209     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1643.105        E(kin)=778.043       temperature=970.332    |
 | Etotal =865.062    grad(E)=68.946     E(BOND)=300.253    E(ANGL)=402.515    |
 | E(IMPR)=72.374     E(VDW )=15.642     E(CDIH)=38.384     E(NOE )=35.896     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1641.152        E(kin)=834.860       temperature=1041.192   |
 | Etotal =806.291    grad(E)=67.836     E(BOND)=250.870    E(ANGL)=409.629    |
 | E(IMPR)=76.588     E(VDW )=16.578     E(CDIH)=32.689     E(NOE )=19.936     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1628.044        E(kin)=809.518       temperature=1009.586   |
 | Etotal =818.526    grad(E)=67.541     E(BOND)=233.050    E(ANGL)=405.832    |
 | E(IMPR)=94.647     E(VDW )=16.275     E(CDIH)=33.108     E(NOE )=35.615     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1582.746        E(kin)=792.079       temperature=987.837    |
 | Etotal =790.667    grad(E)=65.958     E(BOND)=269.123    E(ANGL)=357.295    |
 | E(IMPR)=82.589     E(VDW )=15.820     E(CDIH)=38.606     E(NOE )=27.235     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1636.387        E(kin)=780.532       temperature=973.437    |
 | Etotal =855.854    grad(E)=69.148     E(BOND)=285.276    E(ANGL)=398.693    |
 | E(IMPR)=80.928     E(VDW )=15.791     E(CDIH)=36.013     E(NOE )=39.153     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1621.010        E(kin)=823.479       temperature=1026.997   |
 | Etotal =797.531    grad(E)=65.737     E(BOND)=260.016    E(ANGL)=392.196    |
 | E(IMPR)=60.872     E(VDW )=17.332     E(CDIH)=31.602     E(NOE )=35.513     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1628.609        E(kin)=802.760       temperature=1001.158   |
 | Etotal =825.849    grad(E)=67.014     E(BOND)=269.448    E(ANGL)=410.762    |
 | E(IMPR)=59.453     E(VDW )=16.407     E(CDIH)=28.143     E(NOE )=41.637     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2712.241        E(kin)=846.082       temperature=1055.186   |
 | Etotal =1866.160   grad(E)=144.258    E(BOND)=240.073    E(ANGL)=962.254    |
 | E(IMPR)=567.566    E(VDW )=15.097     E(CDIH)=35.923     E(NOE )=45.247     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1811.750        E(kin)=851.657       temperature=1062.139   |
 | Etotal =960.093    grad(E)=103.398    E(BOND)=273.977    E(ANGL)=425.371    |
 | E(IMPR)=173.147    E(VDW )=15.702     E(CDIH)=29.192     E(NOE )=42.704     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1728.735        E(kin)=800.533       temperature=998.381    |
 | Etotal =928.202    grad(E)=103.696    E(BOND)=263.208    E(ANGL)=397.368    |
 | E(IMPR)=196.935    E(VDW )=14.506     E(CDIH)=27.240     E(NOE )=28.945     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1714.921        E(kin)=780.979       temperature=973.994    |
 | Etotal =933.942    grad(E)=103.401    E(BOND)=307.403    E(ANGL)=373.367    |
 | E(IMPR)=182.597    E(VDW )=15.973     E(CDIH)=28.540     E(NOE )=26.063     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1699.529        E(kin)=851.298       temperature=1061.692   |
 | Etotal =848.231    grad(E)=95.616     E(BOND)=240.376    E(ANGL)=420.674    |
 | E(IMPR)=112.203    E(VDW )=13.438     E(CDIH)=27.303     E(NOE )=34.238     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1678.362        E(kin)=785.861       temperature=980.082    |
 | Etotal =892.501    grad(E)=98.874     E(BOND)=279.533    E(ANGL)=386.908    |
 | E(IMPR)=160.309    E(VDW )=13.356     E(CDIH)=28.540     E(NOE )=23.853     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1685.023        E(kin)=799.326       temperature=996.876    |
 | Etotal =885.697    grad(E)=97.259     E(BOND)=273.556    E(ANGL)=414.497    |
 | E(IMPR)=130.637    E(VDW )=13.456     E(CDIH)=30.882     E(NOE )=22.668     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1713.640        E(kin)=853.724       temperature=1064.717   |
 | Etotal =859.916    grad(E)=93.965     E(BOND)=238.614    E(ANGL)=406.357    |
 | E(IMPR)=136.170    E(VDW )=13.485     E(CDIH)=31.299     E(NOE )=33.990     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1700.719        E(kin)=829.954       temperature=1035.073   |
 | Etotal =870.765    grad(E)=95.816     E(BOND)=244.706    E(ANGL)=409.359    |
 | E(IMPR)=134.337    E(VDW )=14.529     E(CDIH)=37.832     E(NOE )=30.002     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1723.401        E(kin)=841.332       temperature=1049.262   |
 | Etotal =882.070    grad(E)=101.518    E(BOND)=260.918    E(ANGL)=425.724    |
 | E(IMPR)=113.016    E(VDW )=15.542     E(CDIH)=33.665     E(NOE )=33.204     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1733.712        E(kin)=801.132       temperature=999.128    |
 | Etotal =932.579    grad(E)=102.858    E(BOND)=255.748    E(ANGL)=437.873    |
 | E(IMPR)=159.635    E(VDW )=15.613     E(CDIH)=35.804     E(NOE )=27.907     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1702.424        E(kin)=788.343       temperature=983.178    |
 | Etotal =914.081    grad(E)=98.436     E(BOND)=311.945    E(ANGL)=390.688    |
 | E(IMPR)=129.203    E(VDW )=16.800     E(CDIH)=31.276     E(NOE )=34.169     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1714.597        E(kin)=780.563       temperature=973.475    |
 | Etotal =934.034    grad(E)=101.655    E(BOND)=293.863    E(ANGL)=411.309    |
 | E(IMPR)=146.144    E(VDW )=18.655     E(CDIH)=40.579     E(NOE )=23.485     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1725.222        E(kin)=763.405       temperature=952.076    |
 | Etotal =961.818    grad(E)=101.926    E(BOND)=308.990    E(ANGL)=439.520    |
 | E(IMPR)=135.886    E(VDW )=16.929     E(CDIH)=28.623     E(NOE )=31.870     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1743.203        E(kin)=813.532       temperature=1014.592   |
 | Etotal =929.671    grad(E)=100.308    E(BOND)=294.061    E(ANGL)=416.162    |
 | E(IMPR)=129.847    E(VDW )=17.662     E(CDIH)=32.945     E(NOE )=38.996     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1710.081        E(kin)=778.288       temperature=970.638    |
 | Etotal =931.792    grad(E)=100.708    E(BOND)=256.336    E(ANGL)=451.936    |
 | E(IMPR)=151.812    E(VDW )=18.194     E(CDIH)=28.864     E(NOE )=24.649     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1691.025        E(kin)=824.955       temperature=1028.838   |
 | Etotal =866.070    grad(E)=95.388     E(BOND)=305.178    E(ANGL)=363.345    |
 | E(IMPR)=111.871    E(VDW )=16.738     E(CDIH)=28.839     E(NOE )=40.099     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1695.490        E(kin)=789.878       temperature=985.092    |
 | Etotal =905.613    grad(E)=101.589    E(BOND)=283.745    E(ANGL)=411.946    |
 | E(IMPR)=136.481    E(VDW )=16.354     E(CDIH)=28.454     E(NOE )=28.633     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1698.834        E(kin)=849.753       temperature=1059.765   |
 | Etotal =849.081    grad(E)=94.116     E(BOND)=262.770    E(ANGL)=384.756    |
 | E(IMPR)=133.919    E(VDW )=16.219     E(CDIH)=29.005     E(NOE )=22.412     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1685.284        E(kin)=759.550       temperature=947.269    |
 | Etotal =925.734    grad(E)=93.425     E(BOND)=312.900    E(ANGL)=416.072    |
 | E(IMPR)=124.254    E(VDW )=15.305     E(CDIH)=33.009     E(NOE )=24.193     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1717.972        E(kin)=859.809       temperature=1072.307   |
 | Etotal =858.163    grad(E)=96.326     E(BOND)=278.143    E(ANGL)=395.357    |
 | E(IMPR)=114.610    E(VDW )=15.621     E(CDIH)=27.675     E(NOE )=26.757     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1712.702        E(kin)=785.082       temperature=979.111    |
 | Etotal =927.620    grad(E)=96.010     E(BOND)=302.189    E(ANGL)=425.199    |
 | E(IMPR)=120.229    E(VDW )=16.510     E(CDIH)=37.651     E(NOE )=25.842     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1700.298        E(kin)=808.585       temperature=1008.423   |
 | Etotal =891.713    grad(E)=94.743     E(BOND)=310.736    E(ANGL)=389.044    |
 | E(IMPR)=113.670    E(VDW )=15.650     E(CDIH)=28.177     E(NOE )=34.436     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1727.596        E(kin)=753.338       temperature=939.521    |
 | Etotal =974.258    grad(E)=100.693    E(BOND)=325.193    E(ANGL)=439.103    |
 | E(IMPR)=131.157    E(VDW )=14.950     E(CDIH)=29.456     E(NOE )=34.400     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1714.485        E(kin)=878.495       temperature=1095.610   |
 | Etotal =835.990    grad(E)=90.846     E(BOND)=285.216    E(ANGL)=348.625    |
 | E(IMPR)=125.129    E(VDW )=14.998     E(CDIH)=32.744     E(NOE )=29.277     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1732.742        E(kin)=865.985       temperature=1080.009   |
 | Etotal =866.757    grad(E)=93.252     E(BOND)=300.218    E(ANGL)=404.701    |
 | E(IMPR)=90.516     E(VDW )=15.061     E(CDIH)=31.449     E(NOE )=24.811     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1699.376        E(kin)=792.566       temperature=988.444    |
 | Etotal =906.810    grad(E)=98.831     E(BOND)=335.647    E(ANGL)=394.040    |
 | E(IMPR)=111.796    E(VDW )=14.339     E(CDIH)=31.376     E(NOE )=19.612     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1712.705        E(kin)=834.191       temperature=1040.357   |
 | Etotal =878.514    grad(E)=96.863     E(BOND)=286.155    E(ANGL)=368.686    |
 | E(IMPR)=137.975    E(VDW )=14.567     E(CDIH)=34.341     E(NOE )=36.790     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1695.748        E(kin)=788.253       temperature=983.066    |
 | Etotal =907.495    grad(E)=95.676     E(BOND)=297.128    E(ANGL)=418.728    |
 | E(IMPR)=116.783    E(VDW )=14.769     E(CDIH)=28.611     E(NOE )=31.476     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1721.234        E(kin)=802.421       temperature=1000.735   |
 | Etotal =918.813    grad(E)=100.882    E(BOND)=281.797    E(ANGL)=428.225    |
 | E(IMPR)=131.503    E(VDW )=15.168     E(CDIH)=33.673     E(NOE )=28.447     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1720.965        E(kin)=804.518       temperature=1003.350   |
 | Etotal =916.447    grad(E)=100.848    E(BOND)=315.239    E(ANGL)=400.313    |
 | E(IMPR)=130.148    E(VDW )=15.514     E(CDIH)=31.005     E(NOE )=24.228     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1702.143        E(kin)=798.768       temperature=996.179    |
 | Etotal =903.375    grad(E)=101.855    E(BOND)=313.270    E(ANGL)=391.039    |
 | E(IMPR)=132.229    E(VDW )=15.550     E(CDIH)=34.847     E(NOE )=16.441     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1722.422        E(kin)=776.504       temperature=968.413    |
 | Etotal =945.918    grad(E)=103.811    E(BOND)=309.335    E(ANGL)=423.302    |
 | E(IMPR)=139.208    E(VDW )=15.036     E(CDIH)=33.665     E(NOE )=25.372     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1710.997        E(kin)=809.916       temperature=1010.083   |
 | Etotal =901.081    grad(E)=97.288     E(BOND)=263.802    E(ANGL)=425.891    |
 | E(IMPR)=133.555    E(VDW )=15.468     E(CDIH)=31.864     E(NOE )=30.502     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1707.756        E(kin)=797.137       temperature=994.146    |
 | Etotal =910.618    grad(E)=97.356     E(BOND)=291.906    E(ANGL)=397.565    |
 | E(IMPR)=133.108    E(VDW )=16.362     E(CDIH)=37.454     E(NOE )=34.223     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1712.465        E(kin)=780.523       temperature=973.425    |
 | Etotal =931.943    grad(E)=94.342     E(BOND)=320.678    E(ANGL)=424.503    |
 | E(IMPR)=104.260    E(VDW )=16.093     E(CDIH)=40.629     E(NOE )=25.779     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1704.560        E(kin)=824.448       temperature=1028.206   |
 | Etotal =880.112    grad(E)=94.282     E(BOND)=294.651    E(ANGL)=406.476    |
 | E(IMPR)=111.670    E(VDW )=15.787     E(CDIH)=30.830     E(NOE )=20.698     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1724.339        E(kin)=799.167       temperature=996.677    |
 | Etotal =925.172    grad(E)=98.934     E(BOND)=308.209    E(ANGL)=432.475    |
 | E(IMPR)=116.366    E(VDW )=15.108     E(CDIH)=31.167     E(NOE )=21.848     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1706.076        E(kin)=810.092       temperature=1010.301   |
 | Etotal =895.984    grad(E)=97.336     E(BOND)=282.683    E(ANGL)=392.879    |
 | E(IMPR)=149.202    E(VDW )=15.030     E(CDIH)=19.960     E(NOE )=36.231     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1704.372        E(kin)=807.041       temperature=1006.497   |
 | Etotal =897.330    grad(E)=97.546     E(BOND)=294.063    E(ANGL)=424.597    |
 | E(IMPR)=111.154    E(VDW )=14.919     E(CDIH)=31.237     E(NOE )=21.360     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1719.635        E(kin)=841.133       temperature=1049.015   |
 | Etotal =878.502    grad(E)=100.620    E(BOND)=280.725    E(ANGL)=410.463    |
 | E(IMPR)=128.047    E(VDW )=14.625     E(CDIH)=26.398     E(NOE )=18.245     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1700.560        E(kin)=793.025       temperature=989.017    |
 | Etotal =907.535    grad(E)=102.412    E(BOND)=327.636    E(ANGL)=403.092    |
 | E(IMPR)=106.377    E(VDW )=15.311     E(CDIH)=26.618     E(NOE )=28.500     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1707.585        E(kin)=811.358       temperature=1011.880   |
 | Etotal =896.227    grad(E)=99.741     E(BOND)=348.341    E(ANGL)=381.176    |
 | E(IMPR)=104.920    E(VDW )=15.061     E(CDIH)=26.831     E(NOE )=19.898     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1708.998        E(kin)=751.710       temperature=937.492    |
 | Etotal =957.287    grad(E)=98.277     E(BOND)=304.048    E(ANGL)=463.432    |
 | E(IMPR)=126.541    E(VDW )=13.423     E(CDIH)=28.405     E(NOE )=21.439     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1694.290        E(kin)=814.442       temperature=1015.727   |
 | Etotal =879.848    grad(E)=93.588     E(BOND)=244.203    E(ANGL)=454.879    |
 | E(IMPR)=108.141    E(VDW )=14.081     E(CDIH)=28.562     E(NOE )=29.982     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1725.729        E(kin)=805.979       temperature=1005.173   |
 | Etotal =919.750    grad(E)=99.130     E(BOND)=303.516    E(ANGL)=413.347    |
 | E(IMPR)=131.060    E(VDW )=13.467     E(CDIH)=28.902     E(NOE )=29.458     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1700.563        E(kin)=786.411       temperature=980.768    |
 | Etotal =914.152    grad(E)=102.995    E(BOND)=287.051    E(ANGL)=423.184    |
 | E(IMPR)=129.564    E(VDW )=14.204     E(CDIH)=25.777     E(NOE )=34.372     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1711.370        E(kin)=776.555       temperature=968.477    |
 | Etotal =934.814    grad(E)=100.687    E(BOND)=296.244    E(ANGL)=474.969    |
 | E(IMPR)=97.648     E(VDW )=13.552     E(CDIH)=31.307     E(NOE )=21.094     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1713.181        E(kin)=813.925       temperature=1015.082   |
 | Etotal =899.256    grad(E)=100.655    E(BOND)=284.069    E(ANGL)=431.270    |
 | E(IMPR)=117.464    E(VDW )=13.189     E(CDIH)=27.916     E(NOE )=25.348     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1709.733        E(kin)=791.054       temperature=986.559    |
 | Etotal =918.678    grad(E)=99.374     E(BOND)=303.642    E(ANGL)=438.397    |
 | E(IMPR)=103.023    E(VDW )=12.091     E(CDIH)=28.961     E(NOE )=32.565     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1730.682        E(kin)=797.687       temperature=994.831    |
 | Etotal =932.995    grad(E)=102.743    E(BOND)=286.089    E(ANGL)=461.216    |
 | E(IMPR)=109.126    E(VDW )=12.174     E(CDIH)=30.193     E(NOE )=34.196     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1732.697        E(kin)=750.972       temperature=936.571    |
 | Etotal =981.725    grad(E)=105.248    E(BOND)=323.724    E(ANGL)=463.016    |
 | E(IMPR)=113.761    E(VDW )=11.965     E(CDIH)=34.842     E(NOE )=34.418     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1735.779        E(kin)=823.625       temperature=1027.179   |
 | Etotal =912.154    grad(E)=102.526    E(BOND)=318.553    E(ANGL)=415.429    |
 | E(IMPR)=94.890     E(VDW )=13.050     E(CDIH)=34.773     E(NOE )=35.460     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1722.992        E(kin)=819.658       temperature=1022.233   |
 | Etotal =903.334    grad(E)=98.376     E(BOND)=269.597    E(ANGL)=419.101    |
 | E(IMPR)=141.215    E(VDW )=13.176     E(CDIH)=35.745     E(NOE )=24.499     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1720.934        E(kin)=836.865       temperature=1043.692   |
 | Etotal =884.069    grad(E)=98.589     E(BOND)=292.141    E(ANGL)=441.860    |
 | E(IMPR)=81.368     E(VDW )=13.191     E(CDIH)=32.502     E(NOE )=23.006     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1700.808        E(kin)=772.970       temperature=964.005    |
 | Etotal =927.839    grad(E)=98.024     E(BOND)=332.374    E(ANGL)=425.797    |
 | E(IMPR)=96.127     E(VDW )=14.453     E(CDIH)=32.251     E(NOE )=26.838     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1720.069        E(kin)=804.898       temperature=1003.824   |
 | Etotal =915.171    grad(E)=99.865     E(BOND)=313.379    E(ANGL)=428.645    |
 | E(IMPR)=92.317     E(VDW )=15.033     E(CDIH)=32.863     E(NOE )=32.933     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1711.773        E(kin)=809.957       temperature=1010.134   |
 | Etotal =901.816    grad(E)=99.151     E(BOND)=283.422    E(ANGL)=414.728    |
 | E(IMPR)=129.799    E(VDW )=14.787     E(CDIH)=29.663     E(NOE )=29.416     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1742.746        E(kin)=754.132       temperature=940.511    |
 | Etotal =988.614    grad(E)=104.402    E(BOND)=296.619    E(ANGL)=514.765    |
 | E(IMPR)=94.575     E(VDW )=14.871     E(CDIH)=30.726     E(NOE )=37.059     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1709.643        E(kin)=819.556       temperature=1022.105   |
 | Etotal =890.087    grad(E)=97.585     E(BOND)=307.870    E(ANGL)=389.997    |
 | E(IMPR)=121.781    E(VDW )=16.997     E(CDIH)=29.576     E(NOE )=23.867     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1722.582        E(kin)=820.510       temperature=1023.295   |
 | Etotal =902.072    grad(E)=98.280     E(BOND)=280.602    E(ANGL)=468.172    |
 | E(IMPR)=88.611     E(VDW )=16.358     E(CDIH)=27.542     E(NOE )=20.787     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1702.339        E(kin)=840.986       temperature=1048.831   |
 | Etotal =861.353    grad(E)=96.096     E(BOND)=289.600    E(ANGL)=383.021    |
 | E(IMPR)=109.911    E(VDW )=15.798     E(CDIH)=32.873     E(NOE )=30.150     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1724.946        E(kin)=780.099       temperature=972.896    |
 | Etotal =944.847    grad(E)=102.828    E(BOND)=335.717    E(ANGL)=410.684    |
 | E(IMPR)=114.856    E(VDW )=15.407     E(CDIH)=39.192     E(NOE )=28.991     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1707.839        E(kin)=808.331       temperature=1008.106   |
 | Etotal =899.508    grad(E)=98.290     E(BOND)=269.416    E(ANGL)=443.732    |
 | E(IMPR)=107.255    E(VDW )=16.792     E(CDIH)=32.195     E(NOE )=30.117     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1717.056        E(kin)=823.129       temperature=1026.560   |
 | Etotal =893.927    grad(E)=97.682     E(BOND)=294.369    E(ANGL)=410.134    |
 | E(IMPR)=100.569    E(VDW )=16.414     E(CDIH)=32.119     E(NOE )=40.322     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1757.884        E(kin)=781.071       temperature=974.108    |
 | Etotal =976.813    grad(E)=103.049    E(BOND)=291.322    E(ANGL)=479.084    |
 | E(IMPR)=125.541    E(VDW )=15.351     E(CDIH)=35.877     E(NOE )=29.638     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1716.872        E(kin)=869.328       temperature=1084.177   |
 | Etotal =847.544    grad(E)=94.558     E(BOND)=275.477    E(ANGL)=390.502    |
 | E(IMPR)=110.656    E(VDW )=13.779     E(CDIH)=33.886     E(NOE )=23.243     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1726.570        E(kin)=763.654       temperature=952.387    |
 | Etotal =962.917    grad(E)=103.402    E(BOND)=281.856    E(ANGL)=462.297    |
 | E(IMPR)=139.244    E(VDW )=14.940     E(CDIH)=42.108     E(NOE )=22.472     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1722.044        E(kin)=826.597       temperature=1030.886   |
 | Etotal =895.446    grad(E)=97.444     E(BOND)=292.170    E(ANGL)=385.105    |
 | E(IMPR)=119.361    E(VDW )=13.430     E(CDIH)=46.303     E(NOE )=39.077     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1721.544        E(kin)=785.150       temperature=979.196    |
 | Etotal =936.393    grad(E)=97.208     E(BOND)=293.667    E(ANGL)=428.450    |
 | E(IMPR)=128.141    E(VDW )=12.695     E(CDIH)=49.176     E(NOE )=24.265     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1709.916        E(kin)=829.799       temperature=1034.879   |
 | Etotal =880.117    grad(E)=96.363     E(BOND)=285.658    E(ANGL)=398.839    |
 | E(IMPR)=122.414    E(VDW )=14.463     E(CDIH)=37.572     E(NOE )=21.172     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1725.372        E(kin)=790.867       temperature=986.326    |
 | Etotal =934.505    grad(E)=102.259    E(BOND)=316.890    E(ANGL)=391.087    |
 | E(IMPR)=148.602    E(VDW )=15.003     E(CDIH)=36.857     E(NOE )=26.066     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1712.815        E(kin)=819.142       temperature=1021.588   |
 | Etotal =893.674    grad(E)=97.146     E(BOND)=285.164    E(ANGL)=427.344    |
 | E(IMPR)=107.612    E(VDW )=14.812     E(CDIH)=34.685     E(NOE )=24.055     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1717.238        E(kin)=833.897       temperature=1039.990   |
 | Etotal =883.340    grad(E)=100.499    E(BOND)=288.133    E(ANGL)=416.116    |
 | E(IMPR)=113.809    E(VDW )=15.438     E(CDIH)=29.748     E(NOE )=20.097     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1693.322        E(kin)=822.941       temperature=1026.327   |
 | Etotal =870.381    grad(E)=93.637     E(BOND)=264.508    E(ANGL)=417.065    |
 | E(IMPR)=117.191    E(VDW )=15.958     E(CDIH)=30.679     E(NOE )=24.980     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1701.439        E(kin)=773.408       temperature=964.552    |
 | Etotal =928.031    grad(E)=97.944     E(BOND)=347.684    E(ANGL)=410.395    |
 | E(IMPR)=103.969    E(VDW )=15.221     E(CDIH)=22.356     E(NOE )=28.407     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1704.641        E(kin)=766.913       temperature=956.451    |
 | Etotal =937.729    grad(E)=103.623    E(BOND)=336.230    E(ANGL)=423.183    |
 | E(IMPR)=103.953    E(VDW )=15.832     E(CDIH)=21.963     E(NOE )=36.568     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1705.696        E(kin)=821.684       temperature=1024.759   |
 | Etotal =884.012    grad(E)=97.911     E(BOND)=265.781    E(ANGL)=415.201    |
 | E(IMPR)=132.835    E(VDW )=15.469     E(CDIH)=22.002     E(NOE )=32.723     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1712.172        E(kin)=814.709       temperature=1016.060   |
 | Etotal =897.463    grad(E)=96.138     E(BOND)=316.365    E(ANGL)=399.829    |
 | E(IMPR)=106.879    E(VDW )=17.213     E(CDIH)=28.600     E(NOE )=28.577     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1747.294        E(kin)=764.813       temperature=953.832    |
 | Etotal =982.481    grad(E)=105.849    E(BOND)=319.158    E(ANGL)=468.588    |
 | E(IMPR)=110.196    E(VDW )=16.156     E(CDIH)=37.226     E(NOE )=31.158     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1723.980        E(kin)=772.468       temperature=963.379    |
 | Etotal =951.512    grad(E)=105.585    E(BOND)=297.975    E(ANGL)=447.512    |
 | E(IMPR)=126.033    E(VDW )=15.812     E(CDIH)=33.153     E(NOE )=31.026     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1731.481        E(kin)=792.202       temperature=987.991    |
 | Etotal =939.279    grad(E)=104.725    E(BOND)=323.305    E(ANGL)=406.930    |
 | E(IMPR)=121.677    E(VDW )=15.394     E(CDIH)=31.783     E(NOE )=40.189     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1720.638        E(kin)=796.242       temperature=993.028    |
 | Etotal =924.396    grad(E)=104.226    E(BOND)=262.686    E(ANGL)=454.052    |
 | E(IMPR)=126.508    E(VDW )=15.922     E(CDIH)=36.306     E(NOE )=28.923     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1724.218        E(kin)=782.548       temperature=975.951    |
 | Etotal =941.670    grad(E)=105.641    E(BOND)=341.981    E(ANGL)=418.819    |
 | E(IMPR)=121.276    E(VDW )=15.944     E(CDIH)=29.758     E(NOE )=13.891     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1707.794        E(kin)=774.021       temperature=965.317    |
 | Etotal =933.772    grad(E)=104.976    E(BOND)=343.405    E(ANGL)=394.813    |
 | E(IMPR)=118.897    E(VDW )=14.726     E(CDIH)=34.281     E(NOE )=27.650     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1710.696        E(kin)=776.582       temperature=968.510    |
 | Etotal =934.114    grad(E)=105.536    E(BOND)=308.577    E(ANGL)=428.804    |
 | E(IMPR)=123.446    E(VDW )=14.159     E(CDIH)=29.934     E(NOE )=29.194     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1694.022        E(kin)=745.547       temperature=929.805    |
 | Etotal =948.475    grad(E)=105.093    E(BOND)=356.107    E(ANGL)=421.611    |
 | E(IMPR)=114.022    E(VDW )=14.518     E(CDIH)=28.761     E(NOE )=13.456     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1712.963        E(kin)=819.145       temperature=1021.593   |
 | Etotal =893.818    grad(E)=102.418    E(BOND)=283.604    E(ANGL)=404.068    |
 | E(IMPR)=135.564    E(VDW )=15.121     E(CDIH)=31.599     E(NOE )=23.861     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1691.175        E(kin)=825.247       temperature=1029.202   |
 | Etotal =865.928    grad(E)=102.781    E(BOND)=275.732    E(ANGL)=414.707    |
 | E(IMPR)=97.654     E(VDW )=15.043     E(CDIH)=33.996     E(NOE )=28.797     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1735.045        E(kin)=778.884       temperature=971.381    |
 | Etotal =956.161    grad(E)=110.804    E(BOND)=328.783    E(ANGL)=398.656    |
 | E(IMPR)=158.258    E(VDW )=15.112     E(CDIH)=35.498     E(NOE )=19.853     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1723.931        E(kin)=787.494       temperature=982.119    |
 | Etotal =936.437    grad(E)=104.244    E(BOND)=318.354    E(ANGL)=390.982    |
 | E(IMPR)=145.655    E(VDW )=15.535     E(CDIH)=35.701     E(NOE )=30.209     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1700.294        E(kin)=813.655       temperature=1014.746   |
 | Etotal =886.638    grad(E)=99.873     E(BOND)=296.037    E(ANGL)=397.542    |
 | E(IMPR)=123.149    E(VDW )=14.879     E(CDIH)=36.976     E(NOE )=18.056     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1707.077        E(kin)=773.011       temperature=964.057    |
 | Etotal =934.065    grad(E)=101.156    E(BOND)=311.755    E(ANGL)=441.052    |
 | E(IMPR)=107.272    E(VDW )=14.925     E(CDIH)=37.014     E(NOE )=22.047     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1730.911        E(kin)=813.871       temperature=1015.015   |
 | Etotal =917.039    grad(E)=101.866    E(BOND)=263.250    E(ANGL)=443.338    |
 | E(IMPR)=124.236    E(VDW )=14.346     E(CDIH)=42.208     E(NOE )=29.662     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1721.668        E(kin)=765.760       temperature=955.013    |
 | Etotal =955.908    grad(E)=102.130    E(BOND)=331.295    E(ANGL)=412.413    |
 | E(IMPR)=130.802    E(VDW )=14.398     E(CDIH)=37.512     E(NOE )=29.487     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1713.085        E(kin)=805.746       temperature=1004.882   |
 | Etotal =907.338    grad(E)=99.822     E(BOND)=285.657    E(ANGL)=446.682    |
 | E(IMPR)=96.235     E(VDW )=12.944     E(CDIH)=42.616     E(NOE )=23.203     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1724.568        E(kin)=835.190       temperature=1041.603   |
 | Etotal =889.377    grad(E)=98.969     E(BOND)=334.965    E(ANGL)=377.204    |
 | E(IMPR)=100.537    E(VDW )=13.014     E(CDIH)=34.602     E(NOE )=29.055     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1695.533        E(kin)=778.194       temperature=970.521    |
 | Etotal =917.339    grad(E)=98.802     E(BOND)=320.622    E(ANGL)=409.471    |
 | E(IMPR)=108.219    E(VDW )=14.711     E(CDIH)=29.337     E(NOE )=34.978     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1707.028        E(kin)=830.716       temperature=1036.022   |
 | Etotal =876.312    grad(E)=97.237     E(BOND)=291.945    E(ANGL)=415.075    |
 | E(IMPR)=99.836     E(VDW )=14.133     E(CDIH)=30.632     E(NOE )=24.690     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1736.048        E(kin)=790.169       temperature=985.455    |
 | Etotal =945.879    grad(E)=104.296    E(BOND)=292.231    E(ANGL)=466.837    |
 | E(IMPR)=110.862    E(VDW )=13.544     E(CDIH)=36.402     E(NOE )=26.003     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1739.155        E(kin)=772.428       temperature=963.330    |
 | Etotal =966.727    grad(E)=106.497    E(BOND)=297.755    E(ANGL)=463.105    |
 | E(IMPR)=128.025    E(VDW )=14.446     E(CDIH)=43.246     E(NOE )=20.149     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1722.493        E(kin)=858.686       temperature=1070.905   |
 | Etotal =863.808    grad(E)=95.720     E(BOND)=276.104    E(ANGL)=385.163    |
 | E(IMPR)=122.414    E(VDW )=13.538     E(CDIH)=40.971     E(NOE )=25.617     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1698.796        E(kin)=828.066       temperature=1032.718   |
 | Etotal =870.731    grad(E)=96.640     E(BOND)=298.513    E(ANGL)=412.127    |
 | E(IMPR)=95.204     E(VDW )=14.287     E(CDIH)=30.539     E(NOE )=20.060     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1710.377        E(kin)=774.975       temperature=966.505    |
 | Etotal =935.403    grad(E)=102.127    E(BOND)=284.468    E(ANGL)=454.198    |
 | E(IMPR)=133.988    E(VDW )=12.731     E(CDIH)=19.237     E(NOE )=30.781     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1728.537        E(kin)=802.805       temperature=1001.215   |
 | Etotal =925.732    grad(E)=103.849    E(BOND)=310.798    E(ANGL)=429.207    |
 | E(IMPR)=125.589    E(VDW )=13.148     E(CDIH)=26.614     E(NOE )=20.376     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1711.567        E(kin)=822.947       temperature=1026.334   |
 | Etotal =888.620    grad(E)=99.235     E(BOND)=288.025    E(ANGL)=421.575    |
 | E(IMPR)=119.783    E(VDW )=13.249     E(CDIH)=27.348     E(NOE )=18.640     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1717.787        E(kin)=773.458       temperature=964.614    |
 | Etotal =944.329    grad(E)=102.741    E(BOND)=307.384    E(ANGL)=453.591    |
 | E(IMPR)=117.826    E(VDW )=14.132     E(CDIH)=29.039     E(NOE )=22.358     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1707.646        E(kin)=817.077       temperature=1019.013   |
 | Etotal =890.569    grad(E)=96.685     E(BOND)=312.965    E(ANGL)=411.181    |
 | E(IMPR)=94.649     E(VDW )=13.597     E(CDIH)=29.667     E(NOE )=28.510     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1706.000        E(kin)=804.098       temperature=1002.827   |
 | Etotal =901.901    grad(E)=101.736    E(BOND)=272.940    E(ANGL)=429.166    |
 | E(IMPR)=123.240    E(VDW )=14.546     E(CDIH)=26.463     E(NOE )=35.547     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1711.630        E(kin)=781.119       temperature=974.169    |
 | Etotal =930.511    grad(E)=100.540    E(BOND)=299.311    E(ANGL)=440.591    |
 | E(IMPR)=124.740    E(VDW )=15.117     E(CDIH)=30.169     E(NOE )=20.582     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1716.169        E(kin)=794.797       temperature=991.227    |
 | Etotal =921.372    grad(E)=100.882    E(BOND)=309.859    E(ANGL)=427.125    |
 | E(IMPR)=110.379    E(VDW )=15.943     E(CDIH)=27.916     E(NOE )=30.150     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1725.491        E(kin)=824.258       temperature=1027.969   |
 | Etotal =901.233    grad(E)=102.773    E(BOND)=287.881    E(ANGL)=431.757    |
 | E(IMPR)=107.117    E(VDW )=15.804     E(CDIH)=28.371     E(NOE )=30.303     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1721.412        E(kin)=802.145       temperature=1000.391   |
 | Etotal =919.267    grad(E)=100.107    E(BOND)=280.942    E(ANGL)=452.321    |
 | E(IMPR)=102.507    E(VDW )=15.677     E(CDIH)=32.463     E(NOE )=35.357     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1718.706        E(kin)=804.253       temperature=1003.020   |
 | Etotal =914.452    grad(E)=101.163    E(BOND)=314.608    E(ANGL)=431.914    |
 | E(IMPR)=92.109     E(VDW )=15.213     E(CDIH)=28.468     E(NOE )=32.140     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1727.110        E(kin)=806.595       temperature=1005.941   |
 | Etotal =920.515    grad(E)=102.166    E(BOND)=314.834    E(ANGL)=425.759    |
 | E(IMPR)=102.661    E(VDW )=16.403     E(CDIH)=30.140     E(NOE )=30.717     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1710.472        E(kin)=810.367       temperature=1010.645   |
 | Etotal =900.105    grad(E)=101.227    E(BOND)=314.206    E(ANGL)=406.641    |
 | E(IMPR)=109.042    E(VDW )=16.185     E(CDIH)=31.557     E(NOE )=22.474     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1694.915        E(kin)=786.546       temperature=980.937    |
 | Etotal =908.369    grad(E)=99.314     E(BOND)=327.468    E(ANGL)=412.700    |
 | E(IMPR)=97.991     E(VDW )=16.372     E(CDIH)=32.269     E(NOE )=21.569     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1700.552        E(kin)=842.852       temperature=1051.158   |
 | Etotal =857.700    grad(E)=99.728     E(BOND)=297.604    E(ANGL)=386.232    |
 | E(IMPR)=106.790    E(VDW )=15.868     E(CDIH)=31.470     E(NOE )=19.736     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1717.897        E(kin)=752.355       temperature=938.296    |
 | Etotal =965.542    grad(E)=109.593    E(BOND)=299.538    E(ANGL)=467.016    |
 | E(IMPR)=135.453    E(VDW )=16.839     E(CDIH)=29.520     E(NOE )=17.176     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1700.665        E(kin)=847.993       temperature=1057.571   |
 | Etotal =852.671    grad(E)=98.124     E(BOND)=269.957    E(ANGL)=405.989    |
 | E(IMPR)=105.052    E(VDW )=17.477     E(CDIH)=29.410     E(NOE )=24.787     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1713.562        E(kin)=748.112       temperature=933.003    |
 | Etotal =965.450    grad(E)=103.333    E(BOND)=341.354    E(ANGL)=435.081    |
 | E(IMPR)=108.415    E(VDW )=16.311     E(CDIH)=30.353     E(NOE )=33.936     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1702.476        E(kin)=763.213       temperature=951.837    |
 | Etotal =939.263    grad(E)=103.276    E(BOND)=336.982    E(ANGL)=441.101    |
 | E(IMPR)=91.155     E(VDW )=16.438     E(CDIH)=33.968     E(NOE )=19.619     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1721.277        E(kin)=778.668       temperature=971.112    |
 | Etotal =942.609    grad(E)=101.902    E(BOND)=345.619    E(ANGL)=414.396    |
 | E(IMPR)=109.117    E(VDW )=16.714     E(CDIH)=38.889     E(NOE )=17.874     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1723.341        E(kin)=846.252       temperature=1055.399   |
 | Etotal =877.089    grad(E)=99.800     E(BOND)=296.491    E(ANGL)=410.366    |
 | E(IMPR)=98.184     E(VDW )=16.765     E(CDIH)=40.679     E(NOE )=14.604     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1719.615        E(kin)=801.576       temperature=999.682    |
 | Etotal =918.039    grad(E)=104.551    E(BOND)=343.437    E(ANGL)=402.219    |
 | E(IMPR)=79.810     E(VDW )=16.506     E(CDIH)=40.931     E(NOE )=35.136     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1713.302        E(kin)=764.619       temperature=953.591    |
 | Etotal =948.682    grad(E)=101.265    E(BOND)=330.770    E(ANGL)=420.358    |
 | E(IMPR)=122.258    E(VDW )=16.244     E(CDIH)=34.252     E(NOE )=24.800     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1722.535        E(kin)=824.993       temperature=1028.885   |
 | Etotal =897.542    grad(E)=104.133    E(BOND)=313.547    E(ANGL)=420.461    |
 | E(IMPR)=83.908     E(VDW )=16.806     E(CDIH)=37.104     E(NOE )=25.716     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1717.741        E(kin)=781.861       temperature=975.094    |
 | Etotal =935.880    grad(E)=101.694    E(BOND)=279.125    E(ANGL)=462.980    |
 | E(IMPR)=119.101    E(VDW )=16.601     E(CDIH)=36.921     E(NOE )=21.153     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1725.332        E(kin)=764.980       temperature=954.040    |
 | Etotal =960.352    grad(E)=103.702    E(BOND)=328.850    E(ANGL)=445.440    |
 | E(IMPR)=104.923    E(VDW )=16.982     E(CDIH)=42.453     E(NOE )=21.704     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1718.474        E(kin)=846.716       temperature=1055.978   |
 | Etotal =871.758    grad(E)=101.277    E(BOND)=264.434    E(ANGL)=433.964    |
 | E(IMPR)=96.184     E(VDW )=16.721     E(CDIH)=37.889     E(NOE )=22.565     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1740.711        E(kin)=837.793       temperature=1044.850   |
 | Etotal =902.918    grad(E)=104.707    E(BOND)=278.891    E(ANGL)=420.635    |
 | E(IMPR)=113.656    E(VDW )=16.109     E(CDIH)=44.812     E(NOE )=28.815     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1719.445        E(kin)=792.034       temperature=987.780    |
 | Etotal =927.412    grad(E)=102.306    E(BOND)=318.776    E(ANGL)=420.013    |
 | E(IMPR)=103.671    E(VDW )=16.916     E(CDIH)=47.460     E(NOE )=20.576     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1722.747        E(kin)=776.604       temperature=968.538    |
 | Etotal =946.142    grad(E)=106.428    E(BOND)=309.419    E(ANGL)=424.643    |
 | E(IMPR)=137.121    E(VDW )=15.809     E(CDIH)=37.260     E(NOE )=21.891     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1716.619        E(kin)=847.303       temperature=1056.709   |
 | Etotal =869.317    grad(E)=98.463     E(BOND)=268.734    E(ANGL)=397.213    |
 | E(IMPR)=125.919    E(VDW )=15.546     E(CDIH)=36.359     E(NOE )=25.547     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3045.340        E(kin)=836.266       temperature=1042.944   |
 | Etotal =2209.074   grad(E)=111.314    E(BOND)=275.421    E(ANGL)=404.371    |
 | E(IMPR)=127.591    E(VDW )=10.069     E(CDIH)=1367.655   E(NOE )=23.965     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1545.878        E(kin)=757.922       temperature=945.238    |
 | Etotal =787.956    grad(E)=70.394     E(BOND)=146.521    E(ANGL)=364.702    |
 | E(IMPR)=94.885     E(VDW )=15.948     E(CDIH)=95.089     E(NOE )=70.811     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994987     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1551.506        E(kin)=757.922       temperature=945.238    |
 | Etotal =793.584    grad(E)=70.392     E(BOND)=146.521    E(ANGL)=364.702    |
 | E(IMPR)=94.885     E(VDW )=21.576     E(CDIH)=95.089     E(NOE )=70.811     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1393.639        E(kin)=746.904       temperature=931.497    |
 | Etotal =646.735    grad(E)=70.055     E(BOND)=151.660    E(ANGL)=297.706    |
 | E(IMPR)=78.552     E(VDW )=12.304     E(CDIH)=13.417     E(NOE )=93.096     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03500     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1397.691        E(kin)=746.904       temperature=931.497    |
 | Etotal =650.787    grad(E)=70.058     E(BOND)=151.660    E(ANGL)=297.706    |
 | E(IMPR)=78.552     E(VDW )=16.356     E(CDIH)=13.417     E(NOE )=93.096     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1438.162        E(kin)=687.466       temperature=857.369    |
 | Etotal =750.697    grad(E)=71.126     E(BOND)=182.043    E(ANGL)=333.030    |
 | E(IMPR)=73.359     E(VDW )=20.982     E(CDIH)=31.764     E(NOE )=109.520    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00867     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1445.210        E(kin)=687.466       temperature=857.369    |
 | Etotal =757.744    grad(E)=71.130     E(BOND)=182.043    E(ANGL)=333.030    |
 | E(IMPR)=73.359     E(VDW )=28.030     E(CDIH)=31.764     E(NOE )=109.520    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1376.507        E(kin)=646.955       temperature=806.846    |
 | Etotal =729.553    grad(E)=73.026     E(BOND)=190.572    E(ANGL)=300.272    |
 | E(IMPR)=65.841     E(VDW )=38.764     E(CDIH)=54.858     E(NOE )=79.244     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00856     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1390.172        E(kin)=646.955       temperature=806.846    |
 | Etotal =743.218    grad(E)=73.030     E(BOND)=190.572    E(ANGL)=300.272    |
 | E(IMPR)=65.841     E(VDW )=52.429     E(CDIH)=54.858     E(NOE )=79.244     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1235.789        E(kin)=597.938       temperature=745.715    |
 | Etotal =637.851    grad(E)=69.807     E(BOND)=174.877    E(ANGL)=267.070    |
 | E(IMPR)=72.884     E(VDW )=22.847     E(CDIH)=25.331     E(NOE )=74.843     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994287     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1242.857        E(kin)=597.938       temperature=745.715    |
 | Etotal =644.919    grad(E)=69.812     E(BOND)=174.877    E(ANGL)=267.070    |
 | E(IMPR)=72.884     E(VDW )=29.915     E(CDIH)=25.331     E(NOE )=74.843     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1223.426        E(kin)=565.456       temperature=705.206    |
 | Etotal =657.969    grad(E)=71.345     E(BOND)=184.080    E(ANGL)=272.166    |
 | E(IMPR)=78.725     E(VDW )=27.143     E(CDIH)=37.373     E(NOE )=58.483     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00744     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1231.748        E(kin)=565.456       temperature=705.206    |
 | Etotal =666.292    grad(E)=71.354     E(BOND)=184.080    E(ANGL)=272.166    |
 | E(IMPR)=78.725     E(VDW )=35.466     E(CDIH)=37.373     E(NOE )=58.483     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1127.562        E(kin)=527.099       temperature=657.368    |
 | Etotal =600.463    grad(E)=70.543     E(BOND)=142.532    E(ANGL)=266.904    |
 | E(IMPR)=68.817     E(VDW )=31.384     E(CDIH)=30.233     E(NOE )=60.594     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01134     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1137.007        E(kin)=527.099       temperature=657.368    |
 | Etotal =609.909    grad(E)=70.544     E(BOND)=142.532    E(ANGL)=266.904    |
 | E(IMPR)=68.817     E(VDW )=40.829     E(CDIH)=30.233     E(NOE )=60.594     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1046.601        E(kin)=462.381       temperature=576.656    |
 | Etotal =584.220    grad(E)=67.608     E(BOND)=175.892    E(ANGL)=222.983    |
 | E(IMPR)=65.314     E(VDW )=29.392     E(CDIH)=25.097     E(NOE )=65.543     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.961093     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1054.386        E(kin)=462.381       temperature=576.656    |
 | Etotal =592.005    grad(E)=67.623     E(BOND)=175.892    E(ANGL)=222.983    |
 | E(IMPR)=65.314     E(VDW )=37.177     E(CDIH)=25.097     E(NOE )=65.543     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=965.898         E(kin)=450.731       temperature=562.126    |
 | Etotal =515.167    grad(E)=65.457     E(BOND)=143.333    E(ANGL)=200.458    |
 | E(IMPR)=50.430     E(VDW )=30.680     E(CDIH)=29.780     E(NOE )=60.485     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02205     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=973.849         E(kin)=450.731       temperature=562.126    |
 | Etotal =523.118    grad(E)=65.467     E(BOND)=143.333    E(ANGL)=200.458    |
 | E(IMPR)=50.430     E(VDW )=38.631     E(CDIH)=29.780     E(NOE )=60.485     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=900.705         E(kin)=406.583       temperature=507.067    |
 | Etotal =494.122    grad(E)=64.931     E(BOND)=123.534    E(ANGL)=221.562    |
 | E(IMPR)=46.705     E(VDW )=27.798     E(CDIH)=14.907     E(NOE )=59.616     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01413     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=906.914         E(kin)=406.583       temperature=507.067    |
 | Etotal =500.332    grad(E)=64.932     E(BOND)=123.534    E(ANGL)=221.562    |
 | E(IMPR)=46.705     E(VDW )=34.007     E(CDIH)=14.907     E(NOE )=59.616     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=825.202         E(kin)=352.587       temperature=439.727    |
 | Etotal =472.615    grad(E)=61.399     E(BOND)=112.094    E(ANGL)=189.608    |
 | E(IMPR)=50.834     E(VDW )=28.988     E(CDIH)=24.763     E(NOE )=66.328     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977170     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=830.346         E(kin)=352.587       temperature=439.727    |
 | Etotal =477.759    grad(E)=61.410     E(BOND)=112.094    E(ANGL)=189.608    |
 | E(IMPR)=50.834     E(VDW )=34.131     E(CDIH)=24.763     E(NOE )=66.328     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=755.824         E(kin)=320.872       temperature=400.174    |
 | Etotal =434.952    grad(E)=58.245     E(BOND)=102.403    E(ANGL)=181.248    |
 | E(IMPR)=36.669     E(VDW )=33.495     E(CDIH)=25.120     E(NOE )=56.017     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00043     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=761.993         E(kin)=320.872       temperature=400.174    |
 | Etotal =441.121    grad(E)=58.263     E(BOND)=102.403    E(ANGL)=181.248    |
 | E(IMPR)=36.669     E(VDW )=39.664     E(CDIH)=25.120     E(NOE )=56.017     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=669.212         E(kin)=294.276       temperature=367.005    |
 | Etotal =374.936    grad(E)=54.255     E(BOND)=100.247    E(ANGL)=141.966    |
 | E(IMPR)=32.245     E(VDW )=19.974     E(CDIH)=23.886     E(NOE )=56.617     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04858     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=673.142         E(kin)=294.276       temperature=367.005    |
 | Etotal =378.866    grad(E)=54.263     E(BOND)=100.247    E(ANGL)=141.966    |
 | E(IMPR)=32.245     E(VDW )=23.904     E(CDIH)=23.886     E(NOE )=56.617     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=591.168         E(kin)=236.231       temperature=294.615    |
 | Etotal =354.936    grad(E)=52.514     E(BOND)=74.244     E(ANGL)=133.096    |
 | E(IMPR)=42.477     E(VDW )=23.383     E(CDIH)=36.443     E(NOE )=45.294     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982049     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=594.059         E(kin)=236.231       temperature=294.615    |
 | Etotal =357.828    grad(E)=52.524     E(BOND)=74.244     E(ANGL)=133.096    |
 | E(IMPR)=42.477     E(VDW )=26.275     E(CDIH)=36.443     E(NOE )=45.294     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=509.306         E(kin)=194.315       temperature=242.339    |
 | Etotal =314.991    grad(E)=47.004     E(BOND)=74.185     E(ANGL)=106.542    |
 | E(IMPR)=30.458     E(VDW )=21.563     E(CDIH)=35.384     E(NOE )=46.859     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969357     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=510.700         E(kin)=194.315       temperature=242.339    |
 | Etotal =316.385    grad(E)=47.004     E(BOND)=74.185     E(ANGL)=106.542    |
 | E(IMPR)=30.458     E(VDW )=22.957     E(CDIH)=35.384     E(NOE )=46.859     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=434.082         E(kin)=159.377       temperature=198.766    |
 | Etotal =274.705    grad(E)=44.126     E(BOND)=59.052     E(ANGL)=94.839     |
 | E(IMPR)=26.519     E(VDW )=15.645     E(CDIH)=30.864     E(NOE )=47.787     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993831     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=433.963         E(kin)=159.377       temperature=198.766    |
 | Etotal =274.586    grad(E)=44.099     E(BOND)=59.052     E(ANGL)=94.839     |
 | E(IMPR)=26.519     E(VDW )=15.526     E(CDIH)=30.864     E(NOE )=47.787     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=358.066         E(kin)=118.306       temperature=147.545    |
 | Etotal =239.760    grad(E)=38.484     E(BOND)=48.585     E(ANGL)=78.379     |
 | E(IMPR)=17.413     E(VDW )=14.039     E(CDIH)=16.308     E(NOE )=65.036     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983632     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=357.689         E(kin)=118.306       temperature=147.545    |
 | Etotal =239.383    grad(E)=38.490     E(BOND)=48.585     E(ANGL)=78.379     |
 | E(IMPR)=17.413     E(VDW )=13.663     E(CDIH)=16.308     E(NOE )=65.036     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=269.816         E(kin)=78.256        temperature=97.597     |
 | Etotal =191.559    grad(E)=31.913     E(BOND)=35.057     E(ANGL)=58.563     |
 | E(IMPR)=11.728     E(VDW )=6.613      E(CDIH)=29.889     E(NOE )=49.709     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975971     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =137.378    grad(E)=3.072      E(BOND)=5.145      E(ANGL)=21.665     |
 | E(IMPR)=3.200      E(VDW )=27.682     E(CDIH)=30.301     E(NOE )=49.386     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =132.133    grad(E)=1.709      E(BOND)=5.207      E(ANGL)=19.871     |
 | E(IMPR)=2.702      E(VDW )=25.859     E(CDIH)=30.297     E(NOE )=48.197     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =130.101    grad(E)=1.279      E(BOND)=4.928      E(ANGL)=19.025     |
 | E(IMPR)=2.593      E(VDW )=24.870     E(CDIH)=30.198     E(NOE )=48.487     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =129.041    grad(E)=0.817      E(BOND)=4.671      E(ANGL)=18.775     |
 | E(IMPR)=2.689      E(VDW )=24.116     E(CDIH)=29.475     E(NOE )=49.315     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0001 -----------------------
 | Etotal =128.194    grad(E)=0.990      E(BOND)=4.491      E(ANGL)=18.749     |
 | E(IMPR)=2.807      E(VDW )=24.102     E(CDIH)=28.671     E(NOE )=49.374     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.216    grad(E)=1.190      E(BOND)=4.621      E(ANGL)=18.725     |
 | E(IMPR)=2.795      E(VDW )=23.951     E(CDIH)=28.183     E(NOE )=48.940     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0001 -----------------------
 | Etotal =126.084    grad(E)=1.214      E(BOND)=4.555      E(ANGL)=19.007     |
 | E(IMPR)=2.645      E(VDW )=23.636     E(CDIH)=28.161     E(NOE )=48.079     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.886    grad(E)=1.677      E(BOND)=4.356      E(ANGL)=18.981     |
 | E(IMPR)=2.425      E(VDW )=22.671     E(CDIH)=28.144     E(NOE )=48.310     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =124.103    grad(E)=0.921      E(BOND)=4.376      E(ANGL)=18.821     |
 | E(IMPR)=2.424      E(VDW )=22.336     E(CDIH)=27.522     E(NOE )=48.624     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.346    grad(E)=0.945      E(BOND)=4.323      E(ANGL)=18.569     |
 | E(IMPR)=2.354      E(VDW )=21.849     E(CDIH)=27.099     E(NOE )=49.152     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =122.810    grad(E)=0.807      E(BOND)=4.080      E(ANGL)=18.072     |
 | E(IMPR)=2.408      E(VDW )=21.852     E(CDIH)=26.899     E(NOE )=49.498     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.412    grad(E)=0.488      E(BOND)=3.911      E(ANGL)=17.868     |
 | E(IMPR)=2.369      E(VDW )=21.828     E(CDIH)=26.776     E(NOE )=49.660     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.064    grad(E)=0.688      E(BOND)=4.027      E(ANGL)=18.006     |
 | E(IMPR)=2.408      E(VDW )=21.897     E(CDIH)=26.639     E(NOE )=49.086     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.566    grad(E)=0.746      E(BOND)=4.232      E(ANGL)=18.606     |
 | E(IMPR)=2.514      E(VDW )=20.926     E(CDIH)=26.445     E(NOE )=48.844     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.007    grad(E)=0.869      E(BOND)=4.402      E(ANGL)=18.916     |
 | E(IMPR)=2.539      E(VDW )=20.304     E(CDIH)=26.555     E(NOE )=48.292     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.490    grad(E)=0.835      E(BOND)=4.221      E(ANGL)=18.591     |
 | E(IMPR)=2.534      E(VDW )=20.051     E(CDIH)=27.034     E(NOE )=48.058     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.198    grad(E)=0.432      E(BOND)=4.100      E(ANGL)=18.256     |
 | E(IMPR)=2.459      E(VDW )=19.810     E(CDIH)=27.059     E(NOE )=48.514     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.944    grad(E)=0.522      E(BOND)=4.021      E(ANGL)=17.874     |
 | E(IMPR)=2.365      E(VDW )=19.763     E(CDIH)=26.838     E(NOE )=49.083     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.651    grad(E)=0.636      E(BOND)=4.002      E(ANGL)=17.681     |
 | E(IMPR)=2.400      E(VDW )=19.575     E(CDIH)=26.858     E(NOE )=49.134     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.394    grad(E)=0.352      E(BOND)=4.013      E(ANGL)=17.805     |
 | E(IMPR)=2.470      E(VDW )=19.494     E(CDIH)=26.663     E(NOE )=48.948     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.162    grad(E)=0.519      E(BOND)=4.109      E(ANGL)=17.693     |
 | E(IMPR)=2.495      E(VDW )=19.446     E(CDIH)=26.039     E(NOE )=49.379     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.901    grad(E)=0.460      E(BOND)=3.900      E(ANGL)=17.693     |
 | E(IMPR)=2.507      E(VDW )=19.284     E(CDIH)=25.689     E(NOE )=49.827     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.710    grad(E)=0.501      E(BOND)=3.838      E(ANGL)=17.588     |
 | E(IMPR)=2.495      E(VDW )=19.113     E(CDIH)=25.481     E(NOE )=50.193     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.455    grad(E)=0.552      E(BOND)=3.885      E(ANGL)=17.481     |
 | E(IMPR)=2.374      E(VDW )=19.275     E(CDIH)=25.247     E(NOE )=50.193     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.246    grad(E)=0.456      E(BOND)=4.022      E(ANGL)=17.527     |
 | E(IMPR)=2.360      E(VDW )=19.410     E(CDIH)=25.311     E(NOE )=49.616     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.049    grad(E)=0.453      E(BOND)=4.052      E(ANGL)=17.425     |
 | E(IMPR)=2.333      E(VDW )=19.425     E(CDIH)=25.028     E(NOE )=49.787     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.864    grad(E)=0.435      E(BOND)=3.933      E(ANGL)=17.258     |
 | E(IMPR)=2.321      E(VDW )=19.423     E(CDIH)=24.962     E(NOE )=49.967     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.720    grad(E)=0.322      E(BOND)=4.042      E(ANGL)=17.114     |
 | E(IMPR)=2.364      E(VDW )=19.319     E(CDIH)=25.095     E(NOE )=49.785     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.575    grad(E)=0.423      E(BOND)=4.026      E(ANGL)=17.203     |
 | E(IMPR)=2.323      E(VDW )=19.075     E(CDIH)=25.012     E(NOE )=49.936     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.429    grad(E)=0.406      E(BOND)=3.900      E(ANGL)=17.260     |
 | E(IMPR)=2.277      E(VDW )=18.918     E(CDIH)=24.937     E(NOE )=50.138     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.295    grad(E)=0.401      E(BOND)=3.880      E(ANGL)=17.459     |
 | E(IMPR)=2.320      E(VDW )=18.710     E(CDIH)=24.978     E(NOE )=49.949     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.144    grad(E)=0.427      E(BOND)=3.903      E(ANGL)=17.457     |
 | E(IMPR)=2.301      E(VDW )=18.900     E(CDIH)=24.951     E(NOE )=49.631     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.022    grad(E)=0.389      E(BOND)=3.943      E(ANGL)=17.379     |
 | E(IMPR)=2.317      E(VDW )=18.968     E(CDIH)=24.763     E(NOE )=49.652     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.863    grad(E)=0.378      E(BOND)=3.887      E(ANGL)=17.231     |
 | E(IMPR)=2.301      E(VDW )=18.823     E(CDIH)=24.808     E(NOE )=49.813     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.709    grad(E)=0.386      E(BOND)=3.857      E(ANGL)=16.967     |
 | E(IMPR)=2.319      E(VDW )=18.708     E(CDIH)=24.669     E(NOE )=50.189     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.552    grad(E)=0.409      E(BOND)=3.831      E(ANGL)=17.102     |
 | E(IMPR)=2.271      E(VDW )=18.586     E(CDIH)=24.655     E(NOE )=50.107     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.356    grad(E)=0.566      E(BOND)=3.742      E(ANGL)=17.318     |
 | E(IMPR)=2.309      E(VDW )=18.388     E(CDIH)=24.652     E(NOE )=49.947     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.114    grad(E)=0.494      E(BOND)=3.863      E(ANGL)=17.372     |
 | E(IMPR)=2.302      E(VDW )=18.102     E(CDIH)=24.493     E(NOE )=49.983     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.965    grad(E)=0.458      E(BOND)=3.855      E(ANGL)=17.324     |
 | E(IMPR)=2.284      E(VDW )=18.085     E(CDIH)=24.297     E(NOE )=50.119     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.813    grad(E)=0.488      E(BOND)=3.797      E(ANGL)=16.996     |
 | E(IMPR)=2.315      E(VDW )=18.140     E(CDIH)=24.262     E(NOE )=50.302     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   5.899 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -0.899  E(NOE)=  32.461

 NOEPRI: RMS diff. =   0.074,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.074,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.741436E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -49.956  Energy=    0.031 C=    1.000 Equil=  -70.065 Delta=  -10.109
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
      7    SER  N   
 Dihedral=  165.766  Energy=    0.022 C=    1.000 Equil=  147.356 Delta=   -8.410
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=   -7.779  Energy=    0.060 C=    1.000 Equil=  -31.762 Delta=  -13.983
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   4.073
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    4.07346     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.373631E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.474
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.474314     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.326
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.326037     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_61.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_61.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    62.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  854209061.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.20856     -0.17969     -0.03125
         ang. mom. [amu A/ps]  :  -5133.84056 -55337.34919  47884.16887
         kin. ener. [Kcal/mol] :      2.46765
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1570.196        E(kin)=790.668       temperature=986.078    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1997.592        E(kin)=783.258       temperature=976.836    |
 | Etotal =1214.334   grad(E)=59.181     E(BOND)=217.019    E(ANGL)=433.222    |
 | E(IMPR)=105.167    E(VDW )=10.735     E(CDIH)=151.838    E(NOE )=296.353    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1924.199        E(kin)=851.446       temperature=1061.876   |
 | Etotal =1072.754   grad(E)=53.394     E(BOND)=187.455    E(ANGL)=389.070    |
 | E(IMPR)=99.728     E(VDW )=13.363     E(CDIH)=111.548    E(NOE )=271.589    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1865.595        E(kin)=785.031       temperature=979.047    |
 | Etotal =1080.564   grad(E)=57.454     E(BOND)=223.505    E(ANGL)=412.151    |
 | E(IMPR)=109.061    E(VDW )=14.148     E(CDIH)=101.859    E(NOE )=219.839    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1771.426        E(kin)=804.040       temperature=1002.754   |
 | Etotal =967.386    grad(E)=54.462     E(BOND)=205.218    E(ANGL)=359.599    |
 | E(IMPR)=109.911    E(VDW )=14.760     E(CDIH)=80.262     E(NOE )=197.636    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1715.434        E(kin)=821.682       temperature=1024.757   |
 | Etotal =893.752    grad(E)=51.556     E(BOND)=190.280    E(ANGL)=332.671    |
 | E(IMPR)=80.374     E(VDW )=15.389     E(CDIH)=84.782     E(NOE )=190.256    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1712.289        E(kin)=796.635       temperature=993.520    |
 | Etotal =915.654    grad(E)=53.568     E(BOND)=188.477    E(ANGL)=384.328    |
 | E(IMPR)=78.569     E(VDW )=17.566     E(CDIH)=81.362     E(NOE )=165.352    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1622.548        E(kin)=791.267       temperature=986.824    |
 | Etotal =831.281    grad(E)=52.595     E(BOND)=184.254    E(ANGL)=322.202    |
 | E(IMPR)=80.728     E(VDW )=17.697     E(CDIH)=98.998     E(NOE )=127.403    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1648.938        E(kin)=818.696       temperature=1021.033   |
 | Etotal =830.242    grad(E)=52.819     E(BOND)=206.343    E(ANGL)=371.633    |
 | E(IMPR)=91.985     E(VDW )=15.425     E(CDIH)=52.958     E(NOE )=91.898     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1456.259        E(kin)=790.867       temperature=986.325    |
 | Etotal =665.392    grad(E)=51.165     E(BOND)=170.406    E(ANGL)=316.305    |
 | E(IMPR)=64.202     E(VDW )=13.868     E(CDIH)=62.876     E(NOE )=37.734     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1521.489        E(kin)=792.768       temperature=988.696    |
 | Etotal =728.721    grad(E)=50.127     E(BOND)=190.371    E(ANGL)=365.797    |
 | E(IMPR)=71.992     E(VDW )=13.127     E(CDIH)=46.667     E(NOE )=40.766     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1456.492        E(kin)=796.198       temperature=992.974    |
 | Etotal =660.295    grad(E)=50.963     E(BOND)=166.655    E(ANGL)=323.836    |
 | E(IMPR)=85.608     E(VDW )=14.566     E(CDIH)=39.248     E(NOE )=30.383     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1466.082        E(kin)=813.498       temperature=1014.550   |
 | Etotal =652.584    grad(E)=52.147     E(BOND)=174.836    E(ANGL)=304.032    |
 | E(IMPR)=79.500     E(VDW )=19.315     E(CDIH)=32.307     E(NOE )=42.593     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1464.588        E(kin)=780.174       temperature=972.990    |
 | Etotal =684.414    grad(E)=51.175     E(BOND)=161.273    E(ANGL)=339.340    |
 | E(IMPR)=83.313     E(VDW )=20.975     E(CDIH)=50.716     E(NOE )=28.797     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1486.364        E(kin)=805.869       temperature=1005.035   |
 | Etotal =680.495    grad(E)=50.147     E(BOND)=188.027    E(ANGL)=303.914    |
 | E(IMPR)=83.279     E(VDW )=21.629     E(CDIH)=66.008     E(NOE )=17.637     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1514.565        E(kin)=785.529       temperature=979.669    |
 | Etotal =729.035    grad(E)=52.458     E(BOND)=180.321    E(ANGL)=367.339    |
 | E(IMPR)=79.423     E(VDW )=25.548     E(CDIH)=54.426     E(NOE )=21.977     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1529.564        E(kin)=755.113       temperature=941.735    |
 | Etotal =774.451    grad(E)=52.730     E(BOND)=167.051    E(ANGL)=429.751    |
 | E(IMPR)=91.957     E(VDW )=25.857     E(CDIH)=47.578     E(NOE )=12.257     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1538.814        E(kin)=793.196       temperature=989.230    |
 | Etotal =745.618    grad(E)=55.156     E(BOND)=177.260    E(ANGL)=376.966    |
 | E(IMPR)=76.897     E(VDW )=25.165     E(CDIH)=63.225     E(NOE )=26.104     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1572.423        E(kin)=775.973       temperature=967.750    |
 | Etotal =796.451    grad(E)=54.335     E(BOND)=195.306    E(ANGL)=406.416    |
 | E(IMPR)=93.078     E(VDW )=28.348     E(CDIH)=52.960     E(NOE )=20.342     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1537.544        E(kin)=811.242       temperature=1011.736   |
 | Etotal =726.302    grad(E)=54.464     E(BOND)=199.744    E(ANGL)=342.968    |
 | E(IMPR)=81.915     E(VDW )=29.011     E(CDIH)=42.527     E(NOE )=30.138     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1508.059        E(kin)=792.223       temperature=988.017    |
 | Etotal =715.836    grad(E)=52.885     E(BOND)=190.448    E(ANGL)=333.904    |
 | E(IMPR)=79.721     E(VDW )=32.094     E(CDIH)=57.332     E(NOE )=22.337     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1593.970        E(kin)=787.036       temperature=981.548    |
 | Etotal =806.934    grad(E)=56.812     E(BOND)=194.769    E(ANGL)=363.732    |
 | E(IMPR)=113.327    E(VDW )=30.557     E(CDIH)=66.610     E(NOE )=37.939     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1542.273        E(kin)=799.022       temperature=996.496    |
 | Etotal =743.252    grad(E)=54.184     E(BOND)=196.142    E(ANGL)=339.603    |
 | E(IMPR)=96.678     E(VDW )=29.079     E(CDIH)=61.482     E(NOE )=20.268     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1525.464        E(kin)=816.500       temperature=1018.294   |
 | Etotal =708.964    grad(E)=52.916     E(BOND)=193.682    E(ANGL)=319.956    |
 | E(IMPR)=107.206    E(VDW )=26.658     E(CDIH)=52.576     E(NOE )=8.886      |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1559.897        E(kin)=831.413       temperature=1036.893   |
 | Etotal =728.484    grad(E)=52.357     E(BOND)=185.355    E(ANGL)=342.034    |
 | E(IMPR)=95.386     E(VDW )=25.428     E(CDIH)=60.632     E(NOE )=19.648     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1574.978        E(kin)=834.290       temperature=1040.480   |
 | Etotal =740.688    grad(E)=52.349     E(BOND)=169.770    E(ANGL)=348.484    |
 | E(IMPR)=94.569     E(VDW )=27.324     E(CDIH)=75.412     E(NOE )=25.130     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1552.201        E(kin)=815.994       temperature=1017.662   |
 | Etotal =736.208    grad(E)=54.300     E(BOND)=196.071    E(ANGL)=353.469    |
 | E(IMPR)=83.797     E(VDW )=29.522     E(CDIH)=58.652     E(NOE )=14.696     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1573.373        E(kin)=831.375       temperature=1036.845   |
 | Etotal =741.998    grad(E)=54.585     E(BOND)=207.111    E(ANGL)=333.622    |
 | E(IMPR)=85.033     E(VDW )=33.733     E(CDIH)=57.381     E(NOE )=25.118     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1541.006        E(kin)=773.043       temperature=964.096    |
 | Etotal =767.963    grad(E)=55.751     E(BOND)=203.308    E(ANGL)=361.861    |
 | E(IMPR)=88.455     E(VDW )=38.065     E(CDIH)=62.897     E(NOE )=13.376     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1561.453        E(kin)=757.258       temperature=944.410    |
 | Etotal =804.195    grad(E)=58.466     E(BOND)=229.394    E(ANGL)=360.236    |
 | E(IMPR)=88.125     E(VDW )=39.665     E(CDIH)=63.937     E(NOE )=22.837     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1575.050        E(kin)=802.127       temperature=1000.368   |
 | Etotal =772.924    grad(E)=55.601     E(BOND)=210.335    E(ANGL)=332.049    |
 | E(IMPR)=99.174     E(VDW )=42.029     E(CDIH)=56.860     E(NOE )=32.477     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1606.073        E(kin)=811.170       temperature=1011.647   |
 | Etotal =794.903    grad(E)=55.541     E(BOND)=243.758    E(ANGL)=351.490    |
 | E(IMPR)=88.212     E(VDW )=42.002     E(CDIH)=52.149     E(NOE )=17.292     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1524.586        E(kin)=772.543       temperature=963.473    |
 | Etotal =752.043    grad(E)=55.459     E(BOND)=170.832    E(ANGL)=397.705    |
 | E(IMPR)=70.726     E(VDW )=41.781     E(CDIH)=50.089     E(NOE )=20.910     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1562.419        E(kin)=783.982       temperature=977.739    |
 | Etotal =778.437    grad(E)=54.359     E(BOND)=213.390    E(ANGL)=327.723    |
 | E(IMPR)=111.984    E(VDW )=41.861     E(CDIH)=57.638     E(NOE )=25.840     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1583.674        E(kin)=800.707       temperature=998.597    |
 | Etotal =782.967    grad(E)=57.120     E(BOND)=212.001    E(ANGL)=349.309    |
 | E(IMPR)=108.492    E(VDW )=41.876     E(CDIH)=51.806     E(NOE )=19.484     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1606.825        E(kin)=834.015       temperature=1040.138   |
 | Etotal =772.810    grad(E)=55.067     E(BOND)=203.211    E(ANGL)=354.013    |
 | E(IMPR)=102.626    E(VDW )=40.785     E(CDIH)=56.911     E(NOE )=15.264     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1593.109        E(kin)=789.853       temperature=985.061    |
 | Etotal =803.256    grad(E)=55.277     E(BOND)=209.601    E(ANGL)=392.258    |
 | E(IMPR)=80.970     E(VDW )=42.782     E(CDIH)=68.795     E(NOE )=8.851      |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1598.170        E(kin)=792.834       temperature=988.779    |
 | Etotal =805.335    grad(E)=54.993     E(BOND)=225.267    E(ANGL)=363.012    |
 | E(IMPR)=94.194     E(VDW )=41.251     E(CDIH)=56.762     E(NOE )=24.849     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1649.478        E(kin)=821.527       temperature=1024.563   |
 | Etotal =827.951    grad(E)=58.427     E(BOND)=253.370    E(ANGL)=360.940    |
 | E(IMPR)=93.293     E(VDW )=39.097     E(CDIH)=49.481     E(NOE )=31.769     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1628.666        E(kin)=793.337       temperature=989.406    |
 | Etotal =835.329    grad(E)=54.810     E(BOND)=226.962    E(ANGL)=403.152    |
 | E(IMPR)=85.642     E(VDW )=36.994     E(CDIH)=45.424     E(NOE )=37.155     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1615.165        E(kin)=790.900       temperature=986.367    |
 | Etotal =824.265    grad(E)=57.694     E(BOND)=242.533    E(ANGL)=343.624    |
 | E(IMPR)=107.985    E(VDW )=37.272     E(CDIH)=57.715     E(NOE )=35.135     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1578.538        E(kin)=874.053       temperature=1090.070   |
 | Etotal =704.485    grad(E)=53.612     E(BOND)=200.207    E(ANGL)=321.581    |
 | E(IMPR)=78.337     E(VDW )=38.038     E(CDIH)=52.658     E(NOE )=13.665     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1655.542        E(kin)=802.204       temperature=1000.464   |
 | Etotal =853.338    grad(E)=54.096     E(BOND)=203.364    E(ANGL)=426.196    |
 | E(IMPR)=96.266     E(VDW )=36.223     E(CDIH)=60.324     E(NOE )=30.966     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1622.887        E(kin)=813.546       temperature=1014.610   |
 | Etotal =809.340    grad(E)=58.538     E(BOND)=225.517    E(ANGL)=368.042    |
 | E(IMPR)=86.635     E(VDW )=35.303     E(CDIH)=58.109     E(NOE )=35.734     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1657.012        E(kin)=780.035       temperature=972.817    |
 | Etotal =876.977    grad(E)=61.576     E(BOND)=238.484    E(ANGL)=433.884    |
 | E(IMPR)=72.664     E(VDW )=34.568     E(CDIH)=69.966     E(NOE )=27.411     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1633.154        E(kin)=798.327       temperature=995.630    |
 | Etotal =834.827    grad(E)=58.876     E(BOND)=251.170    E(ANGL)=359.268    |
 | E(IMPR)=95.908     E(VDW )=36.264     E(CDIH)=61.917     E(NOE )=30.298     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1651.345        E(kin)=803.268       temperature=1001.791   |
 | Etotal =848.077    grad(E)=57.046     E(BOND)=222.568    E(ANGL)=408.966    |
 | E(IMPR)=90.412     E(VDW )=36.178     E(CDIH)=61.219     E(NOE )=28.733     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1601.320        E(kin)=784.022       temperature=977.789    |
 | Etotal =817.298    grad(E)=61.652     E(BOND)=232.881    E(ANGL)=353.554    |
 | E(IMPR)=112.003    E(VDW )=38.559     E(CDIH)=70.330     E(NOE )=9.973      |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1629.216        E(kin)=777.363       temperature=969.484    |
 | Etotal =851.853    grad(E)=61.015     E(BOND)=229.503    E(ANGL)=398.533    |
 | E(IMPR)=93.828     E(VDW )=42.297     E(CDIH)=73.003     E(NOE )=14.689     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1612.577        E(kin)=813.718       temperature=1014.824   |
 | Etotal =798.859    grad(E)=59.468     E(BOND)=230.259    E(ANGL)=342.161    |
 | E(IMPR)=97.326     E(VDW )=40.249     E(CDIH)=71.937     E(NOE )=16.928     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1631.134        E(kin)=768.671       temperature=958.644    |
 | Etotal =862.463    grad(E)=60.534     E(BOND)=238.149    E(ANGL)=384.034    |
 | E(IMPR)=102.765    E(VDW )=38.472     E(CDIH)=72.272     E(NOE )=26.770     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1636.928        E(kin)=811.956       temperature=1012.627   |
 | Etotal =824.971    grad(E)=60.739     E(BOND)=249.285    E(ANGL)=344.365    |
 | E(IMPR)=96.953     E(VDW )=37.406     E(CDIH)=74.431     E(NOE )=22.531     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1624.398        E(kin)=782.080       temperature=975.367    |
 | Etotal =842.317    grad(E)=60.144     E(BOND)=225.574    E(ANGL)=398.225    |
 | E(IMPR)=75.979     E(VDW )=36.826     E(CDIH)=79.581     E(NOE )=26.132     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1619.964        E(kin)=796.066       temperature=992.810    |
 | Etotal =823.898    grad(E)=59.173     E(BOND)=228.091    E(ANGL)=365.126    |
 | E(IMPR)=88.070     E(VDW )=38.490     E(CDIH)=81.061     E(NOE )=23.061     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1648.092        E(kin)=788.455       temperature=983.317    |
 | Etotal =859.637    grad(E)=59.959     E(BOND)=204.369    E(ANGL)=407.339    |
 | E(IMPR)=94.284     E(VDW )=41.116     E(CDIH)=85.269     E(NOE )=27.259     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1645.524        E(kin)=804.821       temperature=1003.728   |
 | Etotal =840.703    grad(E)=60.391     E(BOND)=234.707    E(ANGL)=387.056    |
 | E(IMPR)=76.684     E(VDW )=39.918     E(CDIH)=86.981     E(NOE )=15.356     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1635.249        E(kin)=810.397       temperature=1010.683   |
 | Etotal =824.852    grad(E)=58.589     E(BOND)=235.831    E(ANGL)=349.498    |
 | E(IMPR)=97.736     E(VDW )=39.115     E(CDIH)=80.532     E(NOE )=22.141     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1636.184        E(kin)=777.632       temperature=969.819    |
 | Etotal =858.552    grad(E)=59.850     E(BOND)=234.467    E(ANGL)=372.062    |
 | E(IMPR)=108.431    E(VDW )=35.780     E(CDIH)=86.297     E(NOE )=21.515     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1653.105        E(kin)=775.917       temperature=967.680    |
 | Etotal =877.188    grad(E)=63.226     E(BOND)=259.731    E(ANGL)=376.155    |
 | E(IMPR)=105.412    E(VDW )=33.612     E(CDIH)=85.473     E(NOE )=16.805     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1681.559        E(kin)=796.824       temperature=993.755    |
 | Etotal =884.735    grad(E)=61.795     E(BOND)=240.683    E(ANGL)=407.072    |
 | E(IMPR)=99.530     E(VDW )=29.886     E(CDIH)=81.672     E(NOE )=25.892     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1635.491        E(kin)=787.999       temperature=982.748    |
 | Etotal =847.492    grad(E)=61.120     E(BOND)=256.914    E(ANGL)=375.328    |
 | E(IMPR)=92.621     E(VDW )=26.685     E(CDIH)=72.535     E(NOE )=23.409     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1590.896        E(kin)=838.500       temperature=1045.731   |
 | Etotal =752.396    grad(E)=57.996     E(BOND)=224.434    E(ANGL)=339.011    |
 | E(IMPR)=71.275     E(VDW )=23.546     E(CDIH)=68.962     E(NOE )=25.169     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1592.963        E(kin)=829.686       temperature=1034.739   |
 | Etotal =763.277    grad(E)=60.449     E(BOND)=256.291    E(ANGL)=311.691    |
 | E(IMPR)=91.313     E(VDW )=21.736     E(CDIH)=67.387     E(NOE )=14.860     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1598.680        E(kin)=727.695       temperature=907.542    |
 | Etotal =870.985    grad(E)=61.805     E(BOND)=248.698    E(ANGL)=441.107    |
 | E(IMPR)=74.894     E(VDW )=21.853     E(CDIH)=70.422     E(NOE )=14.011     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1597.210        E(kin)=837.303       temperature=1044.237   |
 | Etotal =759.907    grad(E)=58.469     E(BOND)=235.850    E(ANGL)=336.276    |
 | E(IMPR)=77.965     E(VDW )=20.549     E(CDIH)=55.825     E(NOE )=33.442     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1589.155        E(kin)=804.888       temperature=1003.812   |
 | Etotal =784.266    grad(E)=56.629     E(BOND)=202.063    E(ANGL)=397.285    |
 | E(IMPR)=89.648     E(VDW )=20.912     E(CDIH)=60.797     E(NOE )=13.561     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1632.284        E(kin)=814.670       temperature=1016.011   |
 | Etotal =817.615    grad(E)=61.586     E(BOND)=207.004    E(ANGL)=405.863    |
 | E(IMPR)=84.058     E(VDW )=22.530     E(CDIH)=73.981     E(NOE )=24.178     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1654.403        E(kin)=785.027       temperature=979.042    |
 | Etotal =869.376    grad(E)=63.011     E(BOND)=275.180    E(ANGL)=375.731    |
 | E(IMPR)=84.937     E(VDW )=24.379     E(CDIH)=81.832     E(NOE )=27.317     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1637.459        E(kin)=779.940       temperature=972.698    |
 | Etotal =857.519    grad(E)=61.461     E(BOND)=273.472    E(ANGL)=352.212    |
 | E(IMPR)=102.916    E(VDW )=26.555     E(CDIH)=84.477     E(NOE )=17.888     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1664.234        E(kin)=766.415       temperature=955.830    |
 | Etotal =897.819    grad(E)=63.186     E(BOND)=250.364    E(ANGL)=421.678    |
 | E(IMPR)=89.269     E(VDW )=24.755     E(CDIH)=72.131     E(NOE )=39.622     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1648.426        E(kin)=793.129       temperature=989.147    |
 | Etotal =855.297    grad(E)=61.598     E(BOND)=270.694    E(ANGL)=372.358    |
 | E(IMPR)=107.972    E(VDW )=24.266     E(CDIH)=56.210     E(NOE )=23.797     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1602.915        E(kin)=844.229       temperature=1052.875   |
 | Etotal =758.686    grad(E)=59.243     E(BOND)=196.426    E(ANGL)=373.146    |
 | E(IMPR)=89.875     E(VDW )=22.867     E(CDIH)=53.266     E(NOE )=23.106     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1617.276        E(kin)=745.752       temperature=930.061    |
 | Etotal =871.524    grad(E)=62.703     E(BOND)=258.684    E(ANGL)=408.493    |
 | E(IMPR)=83.296     E(VDW )=21.006     E(CDIH)=69.931     E(NOE )=30.114     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1629.171        E(kin)=809.599       temperature=1009.687   |
 | Etotal =819.572    grad(E)=60.918     E(BOND)=247.632    E(ANGL)=360.710    |
 | E(IMPR)=102.629    E(VDW )=19.210     E(CDIH)=69.691     E(NOE )=19.700     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1613.659        E(kin)=785.862       temperature=980.084    |
 | Etotal =827.797    grad(E)=60.164     E(BOND)=245.520    E(ANGL)=372.963    |
 | E(IMPR)=102.414    E(VDW )=18.196     E(CDIH)=61.269     E(NOE )=27.435     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1607.480        E(kin)=786.892       temperature=981.368    |
 | Etotal =820.588    grad(E)=59.791     E(BOND)=232.233    E(ANGL)=375.132    |
 | E(IMPR)=101.842    E(VDW )=21.366     E(CDIH)=52.582     E(NOE )=37.432     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1649.249        E(kin)=794.978       temperature=991.453    |
 | Etotal =854.271    grad(E)=61.455     E(BOND)=219.653    E(ANGL)=412.018    |
 | E(IMPR)=110.156    E(VDW )=23.384     E(CDIH)=61.223     E(NOE )=27.836     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1630.958        E(kin)=786.311       temperature=980.643    |
 | Etotal =844.647    grad(E)=60.106     E(BOND)=249.498    E(ANGL)=404.056    |
 | E(IMPR)=75.140     E(VDW )=24.505     E(CDIH)=75.630     E(NOE )=15.818     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1637.649        E(kin)=804.250       temperature=1003.016   |
 | Etotal =833.399    grad(E)=59.887     E(BOND)=225.620    E(ANGL)=393.661    |
 | E(IMPR)=80.729     E(VDW )=23.931     E(CDIH)=74.033     E(NOE )=35.425     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1597.199        E(kin)=843.036       temperature=1051.387   |
 | Etotal =754.163    grad(E)=59.195     E(BOND)=227.924    E(ANGL)=344.836    |
 | E(IMPR)=79.388     E(VDW )=23.500     E(CDIH)=52.347     E(NOE )=26.168     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1589.150        E(kin)=783.051       temperature=976.578    |
 | Etotal =806.099    grad(E)=60.636     E(BOND)=233.842    E(ANGL)=378.266    |
 | E(IMPR)=93.337     E(VDW )=23.232     E(CDIH)=49.088     E(NOE )=28.334     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1569.992        E(kin)=792.565       temperature=988.443    |
 | Etotal =777.427    grad(E)=59.610     E(BOND)=254.946    E(ANGL)=359.026    |
 | E(IMPR)=64.910     E(VDW )=25.951     E(CDIH)=55.638     E(NOE )=16.955     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1619.321        E(kin)=802.833       temperature=1001.249   |
 | Etotal =816.487    grad(E)=60.075     E(BOND)=259.290    E(ANGL)=377.683    |
 | E(IMPR)=69.352     E(VDW )=26.641     E(CDIH)=62.729     E(NOE )=20.793     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1629.279        E(kin)=779.639       temperature=972.323    |
 | Etotal =849.640    grad(E)=63.404     E(BOND)=254.584    E(ANGL)=377.259    |
 | E(IMPR)=108.025    E(VDW )=25.518     E(CDIH)=62.316     E(NOE )=21.938     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1651.573        E(kin)=803.249       temperature=1001.768   |
 | Etotal =848.325    grad(E)=59.369     E(BOND)=231.789    E(ANGL)=385.342    |
 | E(IMPR)=108.947    E(VDW )=27.495     E(CDIH)=57.409     E(NOE )=37.342     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1679.327        E(kin)=796.987       temperature=993.958    |
 | Etotal =882.340    grad(E)=62.196     E(BOND)=230.637    E(ANGL)=427.002    |
 | E(IMPR)=97.317     E(VDW )=27.497     E(CDIH)=63.133     E(NOE )=36.754     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1654.796        E(kin)=824.718       temperature=1028.543   |
 | Etotal =830.078    grad(E)=62.082     E(BOND)=227.094    E(ANGL)=398.018    |
 | E(IMPR)=82.964     E(VDW )=32.604     E(CDIH)=66.449     E(NOE )=22.949     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1652.470        E(kin)=790.042       temperature=985.297    |
 | Etotal =862.427    grad(E)=61.735     E(BOND)=260.233    E(ANGL)=382.209    |
 | E(IMPR)=86.606     E(VDW )=33.687     E(CDIH)=74.042     E(NOE )=25.650     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1701.046        E(kin)=812.965       temperature=1013.885   |
 | Etotal =888.081    grad(E)=61.367     E(BOND)=246.441    E(ANGL)=421.404    |
 | E(IMPR)=81.561     E(VDW )=36.184     E(CDIH)=68.941     E(NOE )=33.549     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1673.235        E(kin)=838.361       temperature=1045.557   |
 | Etotal =834.875    grad(E)=63.203     E(BOND)=260.892    E(ANGL)=350.607    |
 | E(IMPR)=88.146     E(VDW )=36.802     E(CDIH)=61.566     E(NOE )=36.861     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1676.621        E(kin)=824.757       temperature=1028.591   |
 | Etotal =851.865    grad(E)=63.250     E(BOND)=252.791    E(ANGL)=386.515    |
 | E(IMPR)=86.534     E(VDW )=33.481     E(CDIH)=59.358     E(NOE )=33.185     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1645.505        E(kin)=781.483       temperature=974.623    |
 | Etotal =864.021    grad(E)=64.415     E(BOND)=260.915    E(ANGL)=423.071    |
 | E(IMPR)=75.698     E(VDW )=30.756     E(CDIH)=50.332     E(NOE )=23.249     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1657.147        E(kin)=820.335       temperature=1023.076   |
 | Etotal =836.812    grad(E)=61.652     E(BOND)=259.817    E(ANGL)=384.707    |
 | E(IMPR)=79.282     E(VDW )=32.734     E(CDIH)=59.689     E(NOE )=20.582     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1627.518        E(kin)=832.866       temperature=1038.704   |
 | Etotal =794.652    grad(E)=59.255     E(BOND)=206.913    E(ANGL)=388.758    |
 | E(IMPR)=94.767     E(VDW )=32.880     E(CDIH)=51.117     E(NOE )=20.215     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1625.721        E(kin)=782.166       temperature=975.474    |
 | Etotal =843.555    grad(E)=61.977     E(BOND)=271.151    E(ANGL)=369.014    |
 | E(IMPR)=90.817     E(VDW )=35.580     E(CDIH)=53.343     E(NOE )=23.650     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1648.094        E(kin)=816.416       temperature=1018.189   |
 | Etotal =831.678    grad(E)=62.007     E(BOND)=240.767    E(ANGL)=392.069    |
 | E(IMPR)=91.224     E(VDW )=30.958     E(CDIH)=54.630     E(NOE )=22.029     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1653.556        E(kin)=821.400       temperature=1024.404   |
 | Etotal =832.156    grad(E)=62.671     E(BOND)=249.325    E(ANGL)=402.061    |
 | E(IMPR)=76.526     E(VDW )=30.414     E(CDIH)=61.062     E(NOE )=12.768     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1614.500        E(kin)=745.476       temperature=929.716    |
 | Etotal =869.024    grad(E)=63.832     E(BOND)=286.117    E(ANGL)=376.931    |
 | E(IMPR)=93.322     E(VDW )=28.464     E(CDIH)=61.903     E(NOE )=22.287     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1644.805        E(kin)=802.913       temperature=1001.349   |
 | Etotal =841.891    grad(E)=63.456     E(BOND)=241.441    E(ANGL)=369.913    |
 | E(IMPR)=117.581    E(VDW )=27.379     E(CDIH)=62.594     E(NOE )=22.984     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1655.470        E(kin)=785.078       temperature=979.106    |
 | Etotal =870.392    grad(E)=62.412     E(BOND)=235.076    E(ANGL)=409.064    |
 | E(IMPR)=90.058     E(VDW )=26.562     E(CDIH)=86.431     E(NOE )=23.201     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1625.606        E(kin)=820.686       temperature=1023.514   |
 | Etotal =804.920    grad(E)=61.075     E(BOND)=215.237    E(ANGL)=386.279    |
 | E(IMPR)=85.565     E(VDW )=29.845     E(CDIH)=65.525     E(NOE )=22.469     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1647.995        E(kin)=807.341       temperature=1006.871   |
 | Etotal =840.654    grad(E)=63.464     E(BOND)=271.317    E(ANGL)=361.092    |
 | E(IMPR)=85.635     E(VDW )=32.176     E(CDIH)=62.557     E(NOE )=27.877     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1646.344        E(kin)=801.652       temperature=999.776    |
 | Etotal =844.692    grad(E)=63.694     E(BOND)=282.462    E(ANGL)=364.734    |
 | E(IMPR)=87.286     E(VDW )=33.513     E(CDIH)=62.051     E(NOE )=14.646     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1654.396        E(kin)=825.198       temperature=1029.142   |
 | Etotal =829.198    grad(E)=60.979     E(BOND)=236.152    E(ANGL)=364.044    |
 | E(IMPR)=113.770    E(VDW )=30.325     E(CDIH)=66.870     E(NOE )=18.037     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1644.649        E(kin)=764.505       temperature=953.448    |
 | Etotal =880.144    grad(E)=64.633     E(BOND)=242.435    E(ANGL)=415.446    |
 | E(IMPR)=115.924    E(VDW )=29.832     E(CDIH)=60.808     E(NOE )=15.699     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1647.257        E(kin)=784.196       temperature=978.006    |
 | Etotal =863.061    grad(E)=63.612     E(BOND)=242.152    E(ANGL)=417.497    |
 | E(IMPR)=97.556     E(VDW )=27.443     E(CDIH)=59.113     E(NOE )=19.301     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1639.312        E(kin)=806.085       temperature=1005.305   |
 | Etotal =833.227    grad(E)=65.030     E(BOND)=287.915    E(ANGL)=344.289    |
 | E(IMPR)=87.040     E(VDW )=24.748     E(CDIH)=68.131     E(NOE )=21.104     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1632.459        E(kin)=791.978       temperature=987.711    |
 | Etotal =840.481    grad(E)=61.779     E(BOND)=249.373    E(ANGL)=407.502    |
 | E(IMPR)=86.548     E(VDW )=21.124     E(CDIH)=60.762     E(NOE )=15.171     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1608.592        E(kin)=831.072       temperature=1036.468   |
 | Etotal =777.519    grad(E)=60.642     E(BOND)=241.809    E(ANGL)=362.589    |
 | E(IMPR)=86.872     E(VDW )=20.166     E(CDIH)=45.585     E(NOE )=20.497     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1627.122        E(kin)=744.917       temperature=929.019    |
 | Etotal =882.205    grad(E)=64.402     E(BOND)=265.360    E(ANGL)=423.548    |
 | E(IMPR)=88.724     E(VDW )=20.021     E(CDIH)=66.748     E(NOE )=17.803     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1626.494        E(kin)=779.684       temperature=972.379    |
 | Etotal =846.809    grad(E)=65.234     E(BOND)=262.129    E(ANGL)=386.372    |
 | E(IMPR)=95.895     E(VDW )=21.452     E(CDIH)=62.052     E(NOE )=18.909     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1632.445        E(kin)=791.190       temperature=986.729    |
 | Etotal =841.255    grad(E)=66.235     E(BOND)=294.340    E(ANGL)=340.366    |
 | E(IMPR)=100.746    E(VDW )=23.786     E(CDIH)=58.889     E(NOE )=23.129     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1625.638        E(kin)=798.356       temperature=995.666    |
 | Etotal =827.282    grad(E)=65.786     E(BOND)=285.570    E(ANGL)=360.755    |
 | E(IMPR)=83.045     E(VDW )=25.091     E(CDIH)=50.010     E(NOE )=22.812     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1615.936        E(kin)=855.439       temperature=1066.856   |
 | Etotal =760.497    grad(E)=62.652     E(BOND)=236.051    E(ANGL)=343.381    |
 | E(IMPR)=83.425     E(VDW )=28.857     E(CDIH)=48.403     E(NOE )=20.380     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1601.964        E(kin)=798.490       temperature=995.833    |
 | Etotal =803.474    grad(E)=64.476     E(BOND)=249.174    E(ANGL)=390.116    |
 | E(IMPR)=75.885     E(VDW )=29.495     E(CDIH)=47.017     E(NOE )=11.787     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1601.872        E(kin)=848.522       temperature=1058.230   |
 | Etotal =753.349    grad(E)=62.745     E(BOND)=256.892    E(ANGL)=311.357    |
 | E(IMPR)=99.497     E(VDW )=31.285     E(CDIH)=47.000     E(NOE )=7.318      |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1628.188        E(kin)=781.470       temperature=974.606    |
 | Etotal =846.718    grad(E)=65.620     E(BOND)=284.505    E(ANGL)=376.763    |
 | E(IMPR)=88.612     E(VDW )=30.369     E(CDIH)=58.066     E(NOE )=8.402      |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1636.248        E(kin)=754.126       temperature=940.504    |
 | Etotal =882.123    grad(E)=69.670     E(BOND)=273.630    E(ANGL)=407.629    |
 | E(IMPR)=87.419     E(VDW )=30.737     E(CDIH)=53.080     E(NOE )=29.628     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1620.133        E(kin)=804.796       temperature=1003.698   |
 | Etotal =815.337    grad(E)=66.665     E(BOND)=305.341    E(ANGL)=328.727    |
 | E(IMPR)=83.910     E(VDW )=27.751     E(CDIH)=47.102     E(NOE )=22.506     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1634.008        E(kin)=773.168       temperature=964.252    |
 | Etotal =860.840    grad(E)=66.375     E(BOND)=280.263    E(ANGL)=386.261    |
 | E(IMPR)=89.459     E(VDW )=26.171     E(CDIH)=53.308     E(NOE )=25.378     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1612.532        E(kin)=770.369       temperature=960.761    |
 | Etotal =842.163    grad(E)=66.787     E(BOND)=267.204    E(ANGL)=395.345    |
 | E(IMPR)=94.674     E(VDW )=23.429     E(CDIH)=51.213     E(NOE )=10.298     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1629.541        E(kin)=822.325       temperature=1025.559   |
 | Etotal =807.216    grad(E)=65.752     E(BOND)=251.963    E(ANGL)=388.208    |
 | E(IMPR)=77.031     E(VDW )=21.594     E(CDIH)=56.133     E(NOE )=12.286     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1601.124        E(kin)=782.548       temperature=975.950    |
 | Etotal =818.576    grad(E)=67.749     E(BOND)=299.752    E(ANGL)=364.396    |
 | E(IMPR)=61.307     E(VDW )=21.408     E(CDIH)=60.869     E(NOE )=10.845     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1591.574        E(kin)=828.831       temperature=1033.672   |
 | Etotal =762.743    grad(E)=65.517     E(BOND)=272.462    E(ANGL)=335.785    |
 | E(IMPR)=67.419     E(VDW )=20.174     E(CDIH)=53.824     E(NOE )=13.079     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1595.795        E(kin)=795.593       temperature=992.220    |
 | Etotal =800.202    grad(E)=66.024     E(BOND)=278.567    E(ANGL)=370.746    |
 | E(IMPR)=71.926     E(VDW )=20.550     E(CDIH)=42.062     E(NOE )=16.350     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1587.442        E(kin)=771.776       temperature=962.516    |
 | Etotal =815.666    grad(E)=63.881     E(BOND)=256.990    E(ANGL)=393.491    |
 | E(IMPR)=77.453     E(VDW )=21.507     E(CDIH)=39.709     E(NOE )=26.516     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1603.675        E(kin)=805.516       temperature=1004.596   |
 | Etotal =798.158    grad(E)=66.387     E(BOND)=290.619    E(ANGL)=364.645    |
 | E(IMPR)=58.511     E(VDW )=21.832     E(CDIH)=42.829     E(NOE )=19.722     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1608.528        E(kin)=797.947       temperature=995.156    |
 | Etotal =810.581    grad(E)=65.339     E(BOND)=240.651    E(ANGL)=410.430    |
 | E(IMPR)=83.237     E(VDW )=21.680     E(CDIH)=35.143     E(NOE )=19.440     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1563.536        E(kin)=799.977       temperature=997.687    |
 | Etotal =763.559    grad(E)=63.908     E(BOND)=273.850    E(ANGL)=346.663    |
 | E(IMPR)=70.234     E(VDW )=20.573     E(CDIH)=35.979     E(NOE )=16.261     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1600.028        E(kin)=817.270       temperature=1019.254   |
 | Etotal =782.757    grad(E)=64.404     E(BOND)=249.008    E(ANGL)=376.948    |
 | E(IMPR)=82.981     E(VDW )=20.294     E(CDIH)=34.754     E(NOE )=18.774     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1579.180        E(kin)=793.950       temperature=990.171    |
 | Etotal =785.229    grad(E)=68.716     E(BOND)=304.935    E(ANGL)=337.705    |
 | E(IMPR)=67.875     E(VDW )=17.866     E(CDIH)=37.762     E(NOE )=19.087     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1562.558        E(kin)=812.861       temperature=1013.755   |
 | Etotal =749.697    grad(E)=63.668     E(BOND)=247.703    E(ANGL)=361.630    |
 | E(IMPR)=61.911     E(VDW )=18.475     E(CDIH)=35.337     E(NOE )=24.641     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1588.315        E(kin)=802.944       temperature=1001.387   |
 | Etotal =785.371    grad(E)=65.990     E(BOND)=258.702    E(ANGL)=386.581    |
 | E(IMPR)=59.623     E(VDW )=20.178     E(CDIH)=48.055     E(NOE )=12.233     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1576.679        E(kin)=724.042       temperature=902.985    |
 | Etotal =852.638    grad(E)=68.251     E(BOND)=307.773    E(ANGL)=376.057    |
 | E(IMPR)=89.934     E(VDW )=21.997     E(CDIH)=38.902     E(NOE )=17.974     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1586.608        E(kin)=755.409       temperature=942.104    |
 | Etotal =831.199    grad(E)=69.822     E(BOND)=316.033    E(ANGL)=346.997    |
 | E(IMPR)=83.678     E(VDW )=23.891     E(CDIH)=38.757     E(NOE )=21.843     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1576.046        E(kin)=830.892       temperature=1036.243   |
 | Etotal =745.154    grad(E)=64.538     E(BOND)=237.748    E(ANGL)=364.872    |
 | E(IMPR)=58.825     E(VDW )=23.515     E(CDIH)=47.499     E(NOE )=12.694     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1581.344        E(kin)=783.495       temperature=977.131    |
 | Etotal =797.850    grad(E)=66.988     E(BOND)=275.973    E(ANGL)=369.101    |
 | E(IMPR)=71.215     E(VDW )=22.287     E(CDIH)=42.441     E(NOE )=16.834     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1596.250        E(kin)=833.401       temperature=1039.372   |
 | Etotal =762.849    grad(E)=66.754     E(BOND)=259.357    E(ANGL)=351.204    |
 | E(IMPR)=66.839     E(VDW )=20.323     E(CDIH)=43.511     E(NOE )=21.614     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1580.313        E(kin)=799.058       temperature=996.541    |
 | Etotal =781.255    grad(E)=66.363     E(BOND)=289.288    E(ANGL)=366.411    |
 | E(IMPR)=54.534     E(VDW )=19.565     E(CDIH)=36.616     E(NOE )=14.843     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1574.642        E(kin)=780.375       temperature=973.240    |
 | Etotal =794.267    grad(E)=65.146     E(BOND)=288.369    E(ANGL)=377.282    |
 | E(IMPR)=52.729     E(VDW )=21.165     E(CDIH)=39.019     E(NOE )=15.704     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1591.868        E(kin)=856.359       temperature=1068.004   |
 | Etotal =735.509    grad(E)=65.134     E(BOND)=234.101    E(ANGL)=359.878    |
 | E(IMPR)=59.080     E(VDW )=22.005     E(CDIH)=43.015     E(NOE )=17.429     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1583.599        E(kin)=799.012       temperature=996.483    |
 | Etotal =784.588    grad(E)=67.576     E(BOND)=269.408    E(ANGL)=363.666    |
 | E(IMPR)=72.473     E(VDW )=20.042     E(CDIH)=40.002     E(NOE )=18.996     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1614.608        E(kin)=827.748       temperature=1032.322   |
 | Etotal =786.859    grad(E)=65.791     E(BOND)=286.548    E(ANGL)=345.367    |
 | E(IMPR)=63.534     E(VDW )=19.548     E(CDIH)=49.171     E(NOE )=22.691     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1587.993        E(kin)=797.786       temperature=994.954    |
 | Etotal =790.207    grad(E)=65.498     E(BOND)=254.051    E(ANGL)=379.164    |
 | E(IMPR)=78.950     E(VDW )=20.856     E(CDIH)=50.789     E(NOE )=6.396      |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1607.423        E(kin)=824.313       temperature=1028.037   |
 | Etotal =783.110    grad(E)=64.070     E(BOND)=229.255    E(ANGL)=389.483    |
 | E(IMPR)=82.017     E(VDW )=22.735     E(CDIH)=38.910     E(NOE )=20.710     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1618.747        E(kin)=805.480       temperature=1004.550   |
 | Etotal =813.266    grad(E)=65.921     E(BOND)=258.670    E(ANGL)=400.946    |
 | E(IMPR)=73.303     E(VDW )=23.308     E(CDIH)=38.009     E(NOE )=19.030     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1615.166        E(kin)=790.789       temperature=986.228    |
 | Etotal =824.377    grad(E)=64.387     E(BOND)=242.210    E(ANGL)=405.452    |
 | E(IMPR)=77.539     E(VDW )=23.102     E(CDIH)=41.327     E(NOE )=34.748     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1589.924        E(kin)=825.595       temperature=1029.636   |
 | Etotal =764.329    grad(E)=62.962     E(BOND)=229.808    E(ANGL)=372.197    |
 | E(IMPR)=84.802     E(VDW )=24.892     E(CDIH)=35.531     E(NOE )=17.100     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1600.425        E(kin)=841.972       temperature=1050.061   |
 | Etotal =758.453    grad(E)=64.214     E(BOND)=249.182    E(ANGL)=359.652    |
 | E(IMPR)=69.164     E(VDW )=28.869     E(CDIH)=35.918     E(NOE )=15.667     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1618.220        E(kin)=806.598       temperature=1005.945   |
 | Etotal =811.621    grad(E)=66.078     E(BOND)=260.513    E(ANGL)=383.821    |
 | E(IMPR)=87.594     E(VDW )=26.759     E(CDIH)=37.205     E(NOE )=15.728     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1598.032        E(kin)=784.612       temperature=978.524    |
 | Etotal =813.421    grad(E)=65.987     E(BOND)=266.528    E(ANGL)=381.530    |
 | E(IMPR)=75.240     E(VDW )=25.327     E(CDIH)=41.812     E(NOE )=22.983     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1637.301        E(kin)=784.810       temperature=978.771    |
 | Etotal =852.491    grad(E)=67.776     E(BOND)=301.419    E(ANGL)=379.637    |
 | E(IMPR)=85.453     E(VDW )=25.027     E(CDIH)=36.904     E(NOE )=24.051     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1631.946        E(kin)=839.421       temperature=1046.879   |
 | Etotal =792.525    grad(E)=66.948     E(BOND)=272.424    E(ANGL)=345.075    |
 | E(IMPR)=79.950     E(VDW )=23.753     E(CDIH)=43.931     E(NOE )=27.390     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1661.667        E(kin)=806.231       temperature=1005.486   |
 | Etotal =855.437    grad(E)=64.564     E(BOND)=241.992    E(ANGL)=423.854    |
 | E(IMPR)=105.297    E(VDW )=22.869     E(CDIH)=40.822     E(NOE )=20.603     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1597.860        E(kin)=782.557       temperature=975.962    |
 | Etotal =815.303    grad(E)=66.114     E(BOND)=286.554    E(ANGL)=353.551    |
 | E(IMPR)=96.689     E(VDW )=21.322     E(CDIH)=26.095     E(NOE )=31.091     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1600.000        E(kin)=797.678       temperature=994.820    |
 | Etotal =802.322    grad(E)=67.268     E(BOND)=277.892    E(ANGL)=383.936    |
 | E(IMPR)=68.341     E(VDW )=21.198     E(CDIH)=31.234     E(NOE )=19.721     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1607.494        E(kin)=812.597       temperature=1013.426   |
 | Etotal =794.897    grad(E)=66.827     E(BOND)=253.567    E(ANGL)=388.772    |
 | E(IMPR)=69.472     E(VDW )=20.157     E(CDIH)=37.289     E(NOE )=25.641     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1567.301        E(kin)=788.839       temperature=983.796    |
 | Etotal =778.462    grad(E)=66.629     E(BOND)=244.463    E(ANGL)=384.615    |
 | E(IMPR)=74.049     E(VDW )=19.554     E(CDIH)=35.582     E(NOE )=20.198     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1593.641        E(kin)=790.095       temperature=985.363    |
 | Etotal =803.547    grad(E)=68.120     E(BOND)=288.082    E(ANGL)=341.746    |
 | E(IMPR)=94.648     E(VDW )=18.802     E(CDIH)=39.184     E(NOE )=21.086     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1594.464        E(kin)=765.487       temperature=954.673    |
 | Etotal =828.977    grad(E)=69.634     E(BOND)=282.869    E(ANGL)=362.386    |
 | E(IMPR)=111.293    E(VDW )=16.720     E(CDIH)=44.076     E(NOE )=11.633     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1612.530        E(kin)=809.120       temperature=1009.090   |
 | Etotal =803.410    grad(E)=69.382     E(BOND)=320.018    E(ANGL)=323.117    |
 | E(IMPR)=84.474     E(VDW )=16.567     E(CDIH)=47.050     E(NOE )=12.183     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1600.052        E(kin)=798.072       temperature=995.311    |
 | Etotal =801.980    grad(E)=68.654     E(BOND)=291.975    E(ANGL)=352.380    |
 | E(IMPR)=75.771     E(VDW )=17.023     E(CDIH)=54.380     E(NOE )=10.452     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1596.968        E(kin)=820.013       temperature=1022.675   |
 | Etotal =776.955    grad(E)=66.745     E(BOND)=240.357    E(ANGL)=349.156    |
 | E(IMPR)=97.988     E(VDW )=18.636     E(CDIH)=52.367     E(NOE )=18.451     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1601.772        E(kin)=773.918       temperature=965.188    |
 | Etotal =827.854    grad(E)=69.912     E(BOND)=297.930    E(ANGL)=353.473    |
 | E(IMPR)=87.753     E(VDW )=20.759     E(CDIH)=39.078     E(NOE )=28.862     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1609.912        E(kin)=773.632       temperature=964.831    |
 | Etotal =836.281    grad(E)=69.390     E(BOND)=254.078    E(ANGL)=399.582    |
 | E(IMPR)=100.900    E(VDW )=20.573     E(CDIH)=38.826     E(NOE )=22.322     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1603.351        E(kin)=795.477       temperature=992.075    |
 | Etotal =807.874    grad(E)=71.475     E(BOND)=299.962    E(ANGL)=354.090    |
 | E(IMPR)=88.886     E(VDW )=18.962     E(CDIH)=36.130     E(NOE )=9.844      |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1598.192        E(kin)=771.843       temperature=962.600    |
 | Etotal =826.350    grad(E)=70.746     E(BOND)=306.420    E(ANGL)=367.523    |
 | E(IMPR)=75.674     E(VDW )=17.763     E(CDIH)=35.876     E(NOE )=23.094     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1594.381        E(kin)=788.013       temperature=982.766    |
 | Etotal =806.368    grad(E)=66.237     E(BOND)=288.859    E(ANGL)=361.812    |
 | E(IMPR)=77.808     E(VDW )=14.981     E(CDIH)=36.376     E(NOE )=26.532     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1602.280        E(kin)=793.847       temperature=990.042    |
 | Etotal =808.433    grad(E)=68.177     E(BOND)=259.504    E(ANGL)=396.006    |
 | E(IMPR)=86.959     E(VDW )=14.196     E(CDIH)=31.702     E(NOE )=20.066     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1577.939        E(kin)=783.305       temperature=976.895    |
 | Etotal =794.634    grad(E)=69.432     E(BOND)=291.195    E(ANGL)=350.276    |
 | E(IMPR)=91.231     E(VDW )=14.446     E(CDIH)=34.600     E(NOE )=12.886     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1596.076        E(kin)=786.448       temperature=980.814    |
 | Etotal =809.628    grad(E)=68.211     E(BOND)=310.707    E(ANGL)=362.768    |
 | E(IMPR)=69.443     E(VDW )=13.644     E(CDIH)=38.164     E(NOE )=14.900     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1624.411        E(kin)=821.158       temperature=1024.103   |
 | Etotal =803.253    grad(E)=67.316     E(BOND)=293.119    E(ANGL)=358.356    |
 | E(IMPR)=80.878     E(VDW )=14.522     E(CDIH)=37.827     E(NOE )=18.550     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1575.920        E(kin)=780.793       temperature=973.762    |
 | Etotal =795.127    grad(E)=66.597     E(BOND)=291.731    E(ANGL)=369.367    |
 | E(IMPR)=75.966     E(VDW )=14.712     E(CDIH)=37.769     E(NOE )=5.581      |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1548.982        E(kin)=827.814       temperature=1032.404   |
 | Etotal =721.168    grad(E)=64.089     E(BOND)=257.213    E(ANGL)=329.744    |
 | E(IMPR)=71.730     E(VDW )=13.908     E(CDIH)=37.339     E(NOE )=11.234     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1558.675        E(kin)=772.610       temperature=963.557    |
 | Etotal =786.065    grad(E)=65.459     E(BOND)=265.019    E(ANGL)=376.962    |
 | E(IMPR)=76.821     E(VDW )=14.300     E(CDIH)=31.872     E(NOE )=21.092     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1598.029        E(kin)=794.904       temperature=991.360    |
 | Etotal =803.125    grad(E)=67.735     E(BOND)=270.040    E(ANGL)=384.927    |
 | E(IMPR)=80.607     E(VDW )=15.484     E(CDIH)=26.000     E(NOE )=26.067     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1590.362        E(kin)=804.717       temperature=1003.598   |
 | Etotal =785.645    grad(E)=66.807     E(BOND)=258.890    E(ANGL)=356.978    |
 | E(IMPR)=93.387     E(VDW )=14.323     E(CDIH)=25.522     E(NOE )=36.545     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1616.452        E(kin)=800.889       temperature=998.824    |
 | Etotal =815.564    grad(E)=65.427     E(BOND)=285.767    E(ANGL)=362.687    |
 | E(IMPR)=90.228     E(VDW )=13.846     E(CDIH)=30.633     E(NOE )=32.402     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1601.924        E(kin)=856.389       temperature=1068.040   |
 | Etotal =745.536    grad(E)=62.770     E(BOND)=256.977    E(ANGL)=349.267    |
 | E(IMPR)=77.377     E(VDW )=13.468     E(CDIH)=22.554     E(NOE )=25.894     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1598.773        E(kin)=842.440       temperature=1050.645   |
 | Etotal =756.333    grad(E)=61.657     E(BOND)=239.521    E(ANGL)=365.465    |
 | E(IMPR)=99.539     E(VDW )=14.931     E(CDIH)=29.357     E(NOE )=7.519      |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1611.409        E(kin)=779.646       temperature=972.331    |
 | Etotal =831.763    grad(E)=69.685     E(BOND)=286.907    E(ANGL)=394.415    |
 | E(IMPR)=74.104     E(VDW )=16.203     E(CDIH)=49.452     E(NOE )=10.681     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1607.122        E(kin)=823.416       temperature=1026.919   |
 | Etotal =783.706    grad(E)=63.219     E(BOND)=250.422    E(ANGL)=371.740    |
 | E(IMPR)=98.940     E(VDW )=14.833     E(CDIH)=37.821     E(NOE )=9.950      |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1578.886        E(kin)=806.786       temperature=1006.179   |
 | Etotal =772.101    grad(E)=67.067     E(BOND)=256.877    E(ANGL)=367.091    |
 | E(IMPR)=83.014     E(VDW )=14.298     E(CDIH)=35.486     E(NOE )=15.335     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1614.732        E(kin)=814.303       temperature=1015.553   |
 | Etotal =800.430    grad(E)=67.915     E(BOND)=274.546    E(ANGL)=364.417    |
 | E(IMPR)=86.989     E(VDW )=12.531     E(CDIH)=28.958     E(NOE )=32.989     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1609.729        E(kin)=857.707       temperature=1069.685   |
 | Etotal =752.022    grad(E)=62.127     E(BOND)=230.714    E(ANGL)=358.039    |
 | E(IMPR)=106.229    E(VDW )=12.680     E(CDIH)=24.448     E(NOE )=19.912     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1611.143        E(kin)=855.173       temperature=1066.524   |
 | Etotal =755.970    grad(E)=65.741     E(BOND)=234.029    E(ANGL)=372.678    |
 | E(IMPR)=77.114     E(VDW )=12.805     E(CDIH)=34.600     E(NOE )=24.743     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1574.270        E(kin)=778.768       temperature=971.237    |
 | Etotal =795.501    grad(E)=68.199     E(BOND)=260.722    E(ANGL)=381.238    |
 | E(IMPR)=85.644     E(VDW )=14.121     E(CDIH)=33.882     E(NOE )=19.894     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1596.699        E(kin)=827.858       temperature=1032.459   |
 | Etotal =768.841    grad(E)=64.256     E(BOND)=227.858    E(ANGL)=389.585    |
 | E(IMPR)=73.007     E(VDW )=15.126     E(CDIH)=41.536     E(NOE )=21.728     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1614.368        E(kin)=822.298       temperature=1025.525   |
 | Etotal =792.070    grad(E)=65.597     E(BOND)=265.073    E(ANGL)=379.264    |
 | E(IMPR)=60.242     E(VDW )=16.182     E(CDIH)=47.355     E(NOE )=23.953     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1616.738        E(kin)=762.662       temperature=951.150    |
 | Etotal =854.076    grad(E)=68.741     E(BOND)=278.649    E(ANGL)=420.357    |
 | E(IMPR)=67.475     E(VDW )=16.467     E(CDIH)=52.248     E(NOE )=18.880     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1626.051        E(kin)=824.783       temperature=1028.624   |
 | Etotal =801.268    grad(E)=64.768     E(BOND)=282.280    E(ANGL)=358.670    |
 | E(IMPR)=79.702     E(VDW )=15.663     E(CDIH)=44.117     E(NOE )=20.836     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1612.634        E(kin)=777.108       temperature=969.166    |
 | Etotal =835.526    grad(E)=68.532     E(BOND)=320.496    E(ANGL)=341.594    |
 | E(IMPR)=94.374     E(VDW )=16.661     E(CDIH)=50.910     E(NOE )=11.491     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1616.742        E(kin)=783.028       temperature=976.549    |
 | Etotal =833.715    grad(E)=70.184     E(BOND)=307.763    E(ANGL)=366.357    |
 | E(IMPR)=85.882     E(VDW )=15.905     E(CDIH)=40.291     E(NOE )=17.517     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1600.416        E(kin)=781.715       temperature=974.911    |
 | Etotal =818.701    grad(E)=68.039     E(BOND)=293.187    E(ANGL)=364.371    |
 | E(IMPR)=81.531     E(VDW )=14.600     E(CDIH)=39.712     E(NOE )=25.299     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1613.123        E(kin)=773.559       temperature=964.740    |
 | Etotal =839.565    grad(E)=69.655     E(BOND)=288.444    E(ANGL)=388.275    |
 | E(IMPR)=78.626     E(VDW )=14.749     E(CDIH)=45.497     E(NOE )=23.973     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1616.113        E(kin)=782.540       temperature=975.941    |
 | Etotal =833.573    grad(E)=69.049     E(BOND)=277.393    E(ANGL)=396.320    |
 | E(IMPR)=78.658     E(VDW )=16.065     E(CDIH)=44.575     E(NOE )=20.562     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1633.728        E(kin)=809.760       temperature=1009.888   |
 | Etotal =823.968    grad(E)=67.175     E(BOND)=237.503    E(ANGL)=417.977    |
 | E(IMPR)=83.693     E(VDW )=18.748     E(CDIH)=47.217     E(NOE )=18.829     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1666.863        E(kin)=785.229       temperature=979.294    |
 | Etotal =881.635    grad(E)=70.191     E(BOND)=295.094    E(ANGL)=420.004    |
 | E(IMPR)=83.451     E(VDW )=20.895     E(CDIH)=54.860     E(NOE )=7.331      |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1647.606        E(kin)=862.663       temperature=1075.865   |
 | Etotal =784.944    grad(E)=68.422     E(BOND)=269.970    E(ANGL)=350.356    |
 | E(IMPR)=84.408     E(VDW )=18.955     E(CDIH)=40.873     E(NOE )=20.381     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1616.891        E(kin)=820.913       temperature=1023.797   |
 | Etotal =795.978    grad(E)=67.152     E(BOND)=269.483    E(ANGL)=389.883    |
 | E(IMPR)=73.204     E(VDW )=18.309     E(CDIH)=31.796     E(NOE )=13.304     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1632.235        E(kin)=792.890       temperature=988.848    |
 | Etotal =839.346    grad(E)=70.017     E(BOND)=298.779    E(ANGL)=359.321    |
 | E(IMPR)=104.736    E(VDW )=18.426     E(CDIH)=35.977     E(NOE )=22.107     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1635.403        E(kin)=794.366       temperature=990.689    |
 | Etotal =841.037    grad(E)=72.160     E(BOND)=313.464    E(ANGL)=368.878    |
 | E(IMPR)=83.278     E(VDW )=19.331     E(CDIH)=36.641     E(NOE )=19.444     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1606.125        E(kin)=867.801       temperature=1082.273   |
 | Etotal =738.325    grad(E)=65.536     E(BOND)=268.025    E(ANGL)=313.634    |
 | E(IMPR)=82.103     E(VDW )=17.879     E(CDIH)=33.774     E(NOE )=22.909     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1622.743        E(kin)=839.445       temperature=1046.909   |
 | Etotal =783.298    grad(E)=69.062     E(BOND)=275.606    E(ANGL)=379.355    |
 | E(IMPR)=69.711     E(VDW )=16.642     E(CDIH)=27.804     E(NOE )=14.180     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1628.678        E(kin)=789.363       temperature=984.450    |
 | Etotal =839.315    grad(E)=66.410     E(BOND)=266.914    E(ANGL)=425.075    |
 | E(IMPR)=86.856     E(VDW )=15.565     E(CDIH)=33.614     E(NOE )=11.290     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1659.027        E(kin)=844.131       temperature=1052.753   |
 | Etotal =814.896    grad(E)=68.634     E(BOND)=308.573    E(ANGL)=347.920    |
 | E(IMPR)=85.915     E(VDW )=15.895     E(CDIH)=43.820     E(NOE )=12.774     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1617.001        E(kin)=778.813       temperature=971.292    |
 | Etotal =838.189    grad(E)=71.409     E(BOND)=322.737    E(ANGL)=355.664    |
 | E(IMPR)=87.968     E(VDW )=17.281     E(CDIH)=33.635     E(NOE )=20.904     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1612.591        E(kin)=800.877       temperature=998.809    |
 | Etotal =811.714    grad(E)=67.952     E(BOND)=301.279    E(ANGL)=367.524    |
 | E(IMPR)=66.727     E(VDW )=20.616     E(CDIH)=35.425     E(NOE )=20.143     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1620.285        E(kin)=810.189       temperature=1010.423   |
 | Etotal =810.096    grad(E)=68.263     E(BOND)=284.114    E(ANGL)=362.999    |
 | E(IMPR)=86.349     E(VDW )=22.167     E(CDIH)=42.259     E(NOE )=12.208     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1632.972        E(kin)=846.373       temperature=1055.549   |
 | Etotal =786.599    grad(E)=67.117     E(BOND)=275.268    E(ANGL)=359.596    |
 | E(IMPR)=68.515     E(VDW )=22.565     E(CDIH)=40.582     E(NOE )=20.073     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1604.221        E(kin)=839.562       temperature=1047.056   |
 | Etotal =764.659    grad(E)=63.625     E(BOND)=230.594    E(ANGL)=379.822    |
 | E(IMPR)=88.672     E(VDW )=22.247     E(CDIH)=31.584     E(NOE )=11.740     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1625.239        E(kin)=809.797       temperature=1009.935   |
 | Etotal =815.441    grad(E)=69.261     E(BOND)=298.375    E(ANGL)=358.935    |
 | E(IMPR)=86.725     E(VDW )=21.344     E(CDIH)=36.873     E(NOE )=13.190     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1640.091        E(kin)=815.962       temperature=1017.623   |
 | Etotal =824.129    grad(E)=68.638     E(BOND)=268.172    E(ANGL)=388.422    |
 | E(IMPR)=86.537     E(VDW )=20.978     E(CDIH)=43.636     E(NOE )=16.384     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1630.247        E(kin)=833.872       temperature=1039.960   |
 | Etotal =796.374    grad(E)=63.906     E(BOND)=244.832    E(ANGL)=375.886    |
 | E(IMPR)=92.249     E(VDW )=21.884     E(CDIH)=39.426     E(NOE )=22.096     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1614.597        E(kin)=775.027       temperature=966.570    |
 | Etotal =839.570    grad(E)=67.498     E(BOND)=305.415    E(ANGL)=359.358    |
 | E(IMPR)=88.307     E(VDW )=19.672     E(CDIH)=50.384     E(NOE )=16.434     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1620.541        E(kin)=787.472       temperature=982.091    |
 | Etotal =833.069    grad(E)=68.690     E(BOND)=314.572    E(ANGL)=362.504    |
 | E(IMPR)=67.590     E(VDW )=18.361     E(CDIH)=46.092     E(NOE )=23.950     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1644.624        E(kin)=832.833       temperature=1038.663   |
 | Etotal =811.791    grad(E)=66.199     E(BOND)=269.903    E(ANGL)=374.147    |
 | E(IMPR)=86.801     E(VDW )=18.147     E(CDIH)=43.438     E(NOE )=19.356     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1650.733        E(kin)=788.982       temperature=983.974    |
 | Etotal =861.752    grad(E)=69.507     E(BOND)=240.270    E(ANGL)=443.847    |
 | E(IMPR)=105.760    E(VDW )=17.259     E(CDIH)=33.047     E(NOE )=21.568     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1634.331        E(kin)=804.780       temperature=1003.677   |
 | Etotal =829.551    grad(E)=68.182     E(BOND)=280.896    E(ANGL)=378.083    |
 | E(IMPR)=95.677     E(VDW )=17.245     E(CDIH)=32.232     E(NOE )=25.418     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1631.737        E(kin)=826.832       temperature=1031.179   |
 | Etotal =804.905    grad(E)=66.570     E(BOND)=255.047    E(ANGL)=369.336    |
 | E(IMPR)=101.042    E(VDW )=18.379     E(CDIH)=34.230     E(NOE )=26.871     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1643.133        E(kin)=786.426       temperature=980.787    |
 | Etotal =856.706    grad(E)=71.702     E(BOND)=312.711    E(ANGL)=375.856    |
 | E(IMPR)=87.345     E(VDW )=19.436     E(CDIH)=51.532     E(NOE )=9.827      |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1656.066        E(kin)=799.283       temperature=996.821    |
 | Etotal =856.783    grad(E)=70.062     E(BOND)=289.126    E(ANGL)=390.296    |
 | E(IMPR)=100.029    E(VDW )=17.303     E(CDIH)=46.164     E(NOE )=13.865     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1643.910        E(kin)=789.294       temperature=984.364    |
 | Etotal =854.616    grad(E)=70.896     E(BOND)=323.425    E(ANGL)=375.422    |
 | E(IMPR)=75.320     E(VDW )=16.378     E(CDIH)=41.476     E(NOE )=22.595     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1629.648        E(kin)=807.353       temperature=1006.886   |
 | Etotal =822.295    grad(E)=68.750     E(BOND)=299.231    E(ANGL)=370.673    |
 | E(IMPR)=82.091     E(VDW )=15.244     E(CDIH)=34.145     E(NOE )=20.911     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1621.296        E(kin)=875.632       temperature=1092.039   |
 | Etotal =745.664    grad(E)=64.367     E(BOND)=236.779    E(ANGL)=362.122    |
 | E(IMPR)=81.697     E(VDW )=15.676     E(CDIH)=35.278     E(NOE )=14.112     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1620.361        E(kin)=749.597       temperature=934.857    |
 | Etotal =870.764    grad(E)=71.581     E(BOND)=292.730    E(ANGL)=410.986    |
 | E(IMPR)=100.325    E(VDW )=16.607     E(CDIH)=37.243     E(NOE )=12.873     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1647.779        E(kin)=824.076       temperature=1027.742   |
 | Etotal =823.703    grad(E)=68.155     E(BOND)=282.824    E(ANGL)=392.619    |
 | E(IMPR)=70.646     E(VDW )=18.582     E(CDIH)=42.571     E(NOE )=16.462     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1645.483        E(kin)=776.859       temperature=968.855    |
 | Etotal =868.624    grad(E)=70.459     E(BOND)=285.272    E(ANGL)=402.817    |
 | E(IMPR)=110.870    E(VDW )=19.069     E(CDIH)=31.937     E(NOE )=18.659     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1634.442        E(kin)=798.443       temperature=995.774    |
 | Etotal =835.999    grad(E)=69.699     E(BOND)=274.687    E(ANGL)=395.302    |
 | E(IMPR)=92.193     E(VDW )=17.252     E(CDIH)=33.381     E(NOE )=23.184     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1647.567        E(kin)=793.176       temperature=989.206    |
 | Etotal =854.391    grad(E)=68.309     E(BOND)=310.570    E(ANGL)=378.224    |
 | E(IMPR)=88.800     E(VDW )=15.602     E(CDIH)=34.269     E(NOE )=26.927     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1642.876        E(kin)=809.220       temperature=1009.214   |
 | Etotal =833.656    grad(E)=71.583     E(BOND)=309.190    E(ANGL)=363.413    |
 | E(IMPR)=74.337     E(VDW )=15.447     E(CDIH)=48.649     E(NOE )=22.620     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1634.671        E(kin)=837.800       temperature=1044.858   |
 | Etotal =796.871    grad(E)=67.048     E(BOND)=250.672    E(ANGL)=367.788    |
 | E(IMPR)=96.955     E(VDW )=16.324     E(CDIH)=48.137     E(NOE )=16.996     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1627.313        E(kin)=809.738       temperature=1009.861   |
 | Etotal =817.575    grad(E)=67.915     E(BOND)=284.755    E(ANGL)=365.916    |
 | E(IMPR)=86.759     E(VDW )=16.381     E(CDIH)=50.487     E(NOE )=13.277     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1615.732        E(kin)=790.481       temperature=985.844    |
 | Etotal =825.252    grad(E)=69.137     E(BOND)=276.168    E(ANGL)=408.227    |
 | E(IMPR)=70.605     E(VDW )=15.916     E(CDIH)=41.417     E(NOE )=12.918     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1624.678        E(kin)=788.811       temperature=983.761    |
 | Etotal =835.867    grad(E)=68.733     E(BOND)=323.672    E(ANGL)=355.314    |
 | E(IMPR)=82.899     E(VDW )=14.843     E(CDIH)=49.298     E(NOE )=9.840      |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1634.043        E(kin)=793.843       temperature=990.037    |
 | Etotal =840.200    grad(E)=68.175     E(BOND)=260.840    E(ANGL)=398.589    |
 | E(IMPR)=104.817    E(VDW )=14.857     E(CDIH)=47.563     E(NOE )=13.535     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1644.197        E(kin)=850.916       temperature=1061.216   |
 | Etotal =793.281    grad(E)=69.359     E(BOND)=287.564    E(ANGL)=348.066    |
 | E(IMPR)=69.253     E(VDW )=14.364     E(CDIH)=54.893     E(NOE )=19.141     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1630.726        E(kin)=804.172       temperature=1002.919   |
 | Etotal =826.554    grad(E)=68.837     E(BOND)=284.176    E(ANGL)=372.636    |
 | E(IMPR)=87.192     E(VDW )=15.733     E(CDIH)=50.391     E(NOE )=16.427     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1608.617        E(kin)=744.066       temperature=927.958    |
 | Etotal =864.552    grad(E)=70.589     E(BOND)=323.259    E(ANGL)=391.260    |
 | E(IMPR)=66.334     E(VDW )=15.404     E(CDIH)=55.675     E(NOE )=12.620     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1637.688        E(kin)=809.487       temperature=1009.548   |
 | Etotal =828.201    grad(E)=70.328     E(BOND)=281.201    E(ANGL)=398.788    |
 | E(IMPR)=67.387     E(VDW )=15.910     E(CDIH)=48.115     E(NOE )=16.799     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1667.911        E(kin)=825.824       temperature=1029.922   |
 | Etotal =842.087    grad(E)=65.170     E(BOND)=283.479    E(ANGL)=362.325    |
 | E(IMPR)=107.796    E(VDW )=16.652     E(CDIH)=56.289     E(NOE )=15.545     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1625.074        E(kin)=739.320       temperature=922.039    |
 | Etotal =885.754    grad(E)=73.524     E(BOND)=322.965    E(ANGL)=412.241    |
 | E(IMPR)=68.627     E(VDW )=15.340     E(CDIH)=43.672     E(NOE )=22.909     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1645.212        E(kin)=836.452       temperature=1043.176   |
 | Etotal =808.760    grad(E)=65.581     E(BOND)=264.756    E(ANGL)=378.439    |
 | E(IMPR)=83.278     E(VDW )=17.092     E(CDIH)=47.513     E(NOE )=17.681     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1661.579        E(kin)=800.190       temperature=997.953    |
 | Etotal =861.389    grad(E)=70.066     E(BOND)=275.563    E(ANGL)=424.396    |
 | E(IMPR)=75.690     E(VDW )=16.944     E(CDIH)=55.717     E(NOE )=13.079     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1648.082        E(kin)=787.725       temperature=982.407    |
 | Etotal =860.358    grad(E)=73.851     E(BOND)=301.763    E(ANGL)=399.411    |
 | E(IMPR)=84.726     E(VDW )=15.609     E(CDIH)=45.584     E(NOE )=13.265     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1611.886        E(kin)=839.312       temperature=1046.743   |
 | Etotal =772.575    grad(E)=66.080     E(BOND)=243.572    E(ANGL)=365.890    |
 | E(IMPR)=76.966     E(VDW )=14.623     E(CDIH)=48.325     E(NOE )=23.199     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1641.209        E(kin)=776.792       temperature=968.772    |
 | Etotal =864.417    grad(E)=69.439     E(BOND)=311.151    E(ANGL)=376.693    |
 | E(IMPR)=88.709     E(VDW )=15.204     E(CDIH)=42.252     E(NOE )=30.409     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1654.272        E(kin)=833.578       temperature=1039.592   |
 | Etotal =820.695    grad(E)=69.551     E(BOND)=270.179    E(ANGL)=392.419    |
 | E(IMPR)=72.848     E(VDW )=17.655     E(CDIH)=52.430     E(NOE )=15.163     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1638.295        E(kin)=801.493       temperature=999.578    |
 | Etotal =836.802    grad(E)=69.136     E(BOND)=318.919    E(ANGL)=338.619    |
 | E(IMPR)=94.882     E(VDW )=18.883     E(CDIH)=54.542     E(NOE )=10.958     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1636.613        E(kin)=810.023       temperature=1010.215   |
 | Etotal =826.590    grad(E)=71.652     E(BOND)=306.471    E(ANGL)=360.892    |
 | E(IMPR)=77.032     E(VDW )=18.299     E(CDIH)=52.310     E(NOE )=11.587     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1653.236        E(kin)=820.684       temperature=1023.512   |
 | Etotal =832.551    grad(E)=68.927     E(BOND)=279.597    E(ANGL)=392.979    |
 | E(IMPR)=80.860     E(VDW )=19.342     E(CDIH)=47.997     E(NOE )=11.776     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1638.328        E(kin)=775.804       temperature=967.540    |
 | Etotal =862.523    grad(E)=73.138     E(BOND)=306.177    E(ANGL)=388.627    |
 | E(IMPR)=80.100     E(VDW )=21.911     E(CDIH)=41.610     E(NOE )=24.098     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1622.252        E(kin)=792.270       temperature=988.075    |
 | Etotal =829.982    grad(E)=67.687     E(BOND)=264.989    E(ANGL)=409.402    |
 | E(IMPR)=62.945     E(VDW )=23.033     E(CDIH)=49.864     E(NOE )=19.748     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1631.715        E(kin)=826.896       temperature=1031.259   |
 | Etotal =804.819    grad(E)=71.531     E(BOND)=320.583    E(ANGL)=328.606    |
 | E(IMPR)=75.192     E(VDW )=20.714     E(CDIH)=42.372     E(NOE )=17.352     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1655.985        E(kin)=763.172       temperature=951.785    |
 | Etotal =892.813    grad(E)=72.700     E(BOND)=316.513    E(ANGL)=400.377    |
 | E(IMPR)=93.257     E(VDW )=20.203     E(CDIH)=42.379     E(NOE )=20.083     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1648.179        E(kin)=831.304       temperature=1036.756   |
 | Etotal =816.876    grad(E)=71.444     E(BOND)=294.113    E(ANGL)=364.667    |
 | E(IMPR)=76.645     E(VDW )=19.394     E(CDIH)=44.370     E(NOE )=17.687     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1644.496        E(kin)=768.170       temperature=958.019    |
 | Etotal =876.327    grad(E)=74.741     E(BOND)=315.522    E(ANGL)=394.360    |
 | E(IMPR)=84.765     E(VDW )=20.396     E(CDIH)=49.613     E(NOE )=11.670     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1653.208        E(kin)=797.748       temperature=994.907    |
 | Etotal =855.460    grad(E)=69.444     E(BOND)=298.004    E(ANGL)=402.761    |
 | E(IMPR)=63.684     E(VDW )=18.995     E(CDIH)=57.247     E(NOE )=14.770     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1636.529        E(kin)=798.659       temperature=996.043    |
 | Etotal =837.871    grad(E)=69.958     E(BOND)=310.095    E(ANGL)=366.584    |
 | E(IMPR)=59.589     E(VDW )=18.031     E(CDIH)=56.936     E(NOE )=26.635     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1633.945        E(kin)=786.238       temperature=980.553    |
 | Etotal =847.706    grad(E)=68.416     E(BOND)=275.851    E(ANGL)=425.403    |
 | E(IMPR)=68.130     E(VDW )=15.670     E(CDIH)=44.927     E(NOE )=17.725     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1624.887        E(kin)=810.434       temperature=1010.728   |
 | Etotal =814.453    grad(E)=70.007     E(BOND)=292.720    E(ANGL)=385.328    |
 | E(IMPR)=69.793     E(VDW )=14.965     E(CDIH)=36.707     E(NOE )=14.939     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1607.923        E(kin)=813.128       temperature=1014.089   |
 | Etotal =794.794    grad(E)=67.299     E(BOND)=257.125    E(ANGL)=396.377    |
 | E(IMPR)=67.134     E(VDW )=15.975     E(CDIH)=44.159     E(NOE )=14.024     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1627.377        E(kin)=781.862       temperature=975.095    |
 | Etotal =845.515    grad(E)=71.618     E(BOND)=323.417    E(ANGL)=364.805    |
 | E(IMPR)=82.929     E(VDW )=16.545     E(CDIH)=39.712     E(NOE )=18.107     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1624.636        E(kin)=787.069       temperature=981.589    |
 | Etotal =837.566    grad(E)=70.621     E(BOND)=289.040    E(ANGL)=396.839    |
 | E(IMPR)=81.231     E(VDW )=17.387     E(CDIH)=32.932     E(NOE )=20.138     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1623.973        E(kin)=777.837       temperature=970.075    |
 | Etotal =846.136    grad(E)=71.719     E(BOND)=297.834    E(ANGL)=404.925    |
 | E(IMPR)=71.708     E(VDW )=16.317     E(CDIH)=40.204     E(NOE )=15.149     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1635.634        E(kin)=781.513       temperature=974.660    |
 | Etotal =854.121    grad(E)=71.683     E(BOND)=295.673    E(ANGL)=388.602    |
 | E(IMPR)=102.629    E(VDW )=18.225     E(CDIH)=36.437     E(NOE )=12.555     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1633.552        E(kin)=803.813       temperature=1002.471   |
 | Etotal =829.739    grad(E)=69.023     E(BOND)=257.618    E(ANGL)=392.442    |
 | E(IMPR)=92.459     E(VDW )=18.411     E(CDIH)=36.208     E(NOE )=32.602     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2913.690        E(kin)=822.683       temperature=1026.004   |
 | Etotal =2091.008   grad(E)=165.677    E(BOND)=293.665    E(ANGL)=978.558    |
 | E(IMPR)=752.872    E(VDW )=16.930     E(CDIH)=28.774     E(NOE )=20.210     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1842.836        E(kin)=840.389       temperature=1048.087   |
 | Etotal =1002.447   grad(E)=111.376    E(BOND)=310.912    E(ANGL)=433.471    |
 | E(IMPR)=184.000    E(VDW )=17.399     E(CDIH)=43.006     E(NOE )=13.660     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1725.845        E(kin)=824.270       temperature=1027.984   |
 | Etotal =901.574    grad(E)=97.957     E(BOND)=265.339    E(ANGL)=421.894    |
 | E(IMPR)=126.605    E(VDW )=16.862     E(CDIH)=42.128     E(NOE )=28.747     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1749.716        E(kin)=834.990       temperature=1041.353   |
 | Etotal =914.726    grad(E)=104.559    E(BOND)=278.465    E(ANGL)=379.685    |
 | E(IMPR)=164.741    E(VDW )=16.044     E(CDIH)=45.204     E(NOE )=30.587     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1744.119        E(kin)=843.215       temperature=1051.611   |
 | Etotal =900.904    grad(E)=100.622    E(BOND)=243.399    E(ANGL)=428.118    |
 | E(IMPR)=144.961    E(VDW )=15.391     E(CDIH)=49.901     E(NOE )=19.135     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1734.328        E(kin)=800.583       temperature=998.443    |
 | Etotal =933.745    grad(E)=107.315    E(BOND)=278.535    E(ANGL)=403.130    |
 | E(IMPR)=165.999    E(VDW )=17.478     E(CDIH)=46.716     E(NOE )=21.887     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1717.989        E(kin)=829.337       temperature=1034.303   |
 | Etotal =888.652    grad(E)=99.225     E(BOND)=270.633    E(ANGL)=409.846    |
 | E(IMPR)=133.533    E(VDW )=17.569     E(CDIH)=44.376     E(NOE )=12.695     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1722.386        E(kin)=758.951       temperature=946.522    |
 | Etotal =963.435    grad(E)=104.354    E(BOND)=297.311    E(ANGL)=450.837    |
 | E(IMPR)=142.800    E(VDW )=17.102     E(CDIH)=43.501     E(NOE )=11.885     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1722.108        E(kin)=814.282       temperature=1015.527   |
 | Etotal =907.826    grad(E)=106.119    E(BOND)=295.852    E(ANGL)=400.182    |
 | E(IMPR)=129.834    E(VDW )=17.341     E(CDIH)=46.484     E(NOE )=18.132     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1746.991        E(kin)=827.029       temperature=1031.424   |
 | Etotal =919.963    grad(E)=105.974    E(BOND)=319.569    E(ANGL)=377.971    |
 | E(IMPR)=153.197    E(VDW )=16.658     E(CDIH)=35.283     E(NOE )=17.286     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1702.390        E(kin)=782.644       temperature=976.070    |
 | Etotal =919.746    grad(E)=103.766    E(BOND)=279.421    E(ANGL)=431.159    |
 | E(IMPR)=135.682    E(VDW )=16.587     E(CDIH)=45.248     E(NOE )=11.649     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1701.318        E(kin)=788.416       temperature=983.269    |
 | Etotal =912.902    grad(E)=100.337    E(BOND)=318.529    E(ANGL)=427.155    |
 | E(IMPR)=92.512     E(VDW )=16.458     E(CDIH)=45.065     E(NOE )=13.181     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1742.566        E(kin)=825.889       temperature=1030.003   |
 | Etotal =916.677    grad(E)=104.573    E(BOND)=298.502    E(ANGL)=392.354    |
 | E(IMPR)=147.600    E(VDW )=16.625     E(CDIH)=43.634     E(NOE )=17.963     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1733.390        E(kin)=811.073       temperature=1011.525   |
 | Etotal =922.317    grad(E)=97.705     E(BOND)=303.441    E(ANGL)=435.812    |
 | E(IMPR)=106.091    E(VDW )=17.199     E(CDIH)=44.151     E(NOE )=15.623     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1743.704        E(kin)=804.397       temperature=1003.199   |
 | Etotal =939.307    grad(E)=104.294    E(BOND)=268.980    E(ANGL)=447.260    |
 | E(IMPR)=143.354    E(VDW )=16.137     E(CDIH)=43.028     E(NOE )=20.548     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1691.960        E(kin)=815.697       temperature=1017.292   |
 | Etotal =876.263    grad(E)=100.212    E(BOND)=269.768    E(ANGL)=396.947    |
 | E(IMPR)=137.818    E(VDW )=16.485     E(CDIH)=40.872     E(NOE )=14.371     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1729.527        E(kin)=784.933       temperature=978.925    |
 | Etotal =944.594    grad(E)=99.855     E(BOND)=327.995    E(ANGL)=416.311    |
 | E(IMPR)=120.296    E(VDW )=16.396     E(CDIH)=43.164     E(NOE )=20.431     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1731.031        E(kin)=764.989       temperature=954.052    |
 | Etotal =966.042    grad(E)=104.168    E(BOND)=298.662    E(ANGL)=450.300    |
 | E(IMPR)=140.134    E(VDW )=16.749     E(CDIH)=39.173     E(NOE )=21.022     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1726.988        E(kin)=809.539       temperature=1009.612   |
 | Etotal =917.449    grad(E)=100.807    E(BOND)=274.373    E(ANGL)=415.052    |
 | E(IMPR)=152.165    E(VDW )=16.938     E(CDIH)=42.468     E(NOE )=16.453     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1712.341        E(kin)=785.961       temperature=980.207    |
 | Etotal =926.380    grad(E)=103.411    E(BOND)=298.345    E(ANGL)=439.883    |
 | E(IMPR)=114.610    E(VDW )=17.387     E(CDIH)=40.354     E(NOE )=15.801     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1718.186        E(kin)=802.362       temperature=1000.661   |
 | Etotal =915.824    grad(E)=101.504    E(BOND)=313.687    E(ANGL)=404.984    |
 | E(IMPR)=120.644    E(VDW )=19.205     E(CDIH)=34.122     E(NOE )=23.181     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1737.642        E(kin)=802.017       temperature=1000.231   |
 | Etotal =935.625    grad(E)=103.774    E(BOND)=305.634    E(ANGL)=435.435    |
 | E(IMPR)=120.504    E(VDW )=18.446     E(CDIH)=35.118     E(NOE )=20.488     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1704.259        E(kin)=779.139       temperature=971.699    |
 | Etotal =925.120    grad(E)=100.845    E(BOND)=309.273    E(ANGL)=433.785    |
 | E(IMPR)=118.273    E(VDW )=18.393     E(CDIH)=36.027     E(NOE )=9.368      |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1697.668        E(kin)=872.494       temperature=1088.126   |
 | Etotal =825.174    grad(E)=90.397     E(BOND)=280.938    E(ANGL)=345.359    |
 | E(IMPR)=130.506    E(VDW )=19.609     E(CDIH)=38.939     E(NOE )=9.823      |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1699.937        E(kin)=837.940       temperature=1045.032   |
 | Etotal =861.997    grad(E)=95.602     E(BOND)=290.992    E(ANGL)=380.452    |
 | E(IMPR)=112.344    E(VDW )=18.231     E(CDIH)=38.134     E(NOE )=21.844     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1720.422        E(kin)=799.585       temperature=997.198    |
 | Etotal =920.837    grad(E)=102.742    E(BOND)=306.895    E(ANGL)=389.292    |
 | E(IMPR)=141.059    E(VDW )=16.484     E(CDIH)=45.851     E(NOE )=21.256     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1715.591        E(kin)=809.058       temperature=1009.012   |
 | Etotal =906.533    grad(E)=102.348    E(BOND)=278.399    E(ANGL)=424.246    |
 | E(IMPR)=122.499    E(VDW )=17.874     E(CDIH)=42.998     E(NOE )=20.518     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1731.196        E(kin)=747.612       temperature=932.381    |
 | Etotal =983.584    grad(E)=105.993    E(BOND)=291.231    E(ANGL)=459.271    |
 | E(IMPR)=154.390    E(VDW )=17.268     E(CDIH)=41.597     E(NOE )=19.826     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1719.771        E(kin)=832.443       temperature=1038.177   |
 | Etotal =887.328    grad(E)=97.323     E(BOND)=291.857    E(ANGL)=421.259    |
 | E(IMPR)=105.326    E(VDW )=16.819     E(CDIH)=35.292     E(NOE )=16.775     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1716.446        E(kin)=782.803       temperature=976.269    |
 | Etotal =933.642    grad(E)=104.741    E(BOND)=290.355    E(ANGL)=446.513    |
 | E(IMPR)=117.545    E(VDW )=16.083     E(CDIH)=40.739     E(NOE )=22.406     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1713.520        E(kin)=835.163       temperature=1041.569   |
 | Etotal =878.357    grad(E)=100.232    E(BOND)=281.381    E(ANGL)=423.006    |
 | E(IMPR)=100.769    E(VDW )=16.354     E(CDIH)=39.640     E(NOE )=17.207     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1691.746        E(kin)=805.659       temperature=1004.773   |
 | Etotal =886.087    grad(E)=97.328     E(BOND)=299.421    E(ANGL)=389.188    |
 | E(IMPR)=126.802    E(VDW )=15.346     E(CDIH)=30.634     E(NOE )=24.696     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1717.367        E(kin)=809.535       temperature=1009.608   |
 | Etotal =907.831    grad(E)=102.897    E(BOND)=300.288    E(ANGL)=436.831    |
 | E(IMPR)=108.547    E(VDW )=14.686     E(CDIH)=28.427     E(NOE )=19.053     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1711.519        E(kin)=807.769       temperature=1007.405   |
 | Etotal =903.750    grad(E)=100.269    E(BOND)=299.162    E(ANGL)=406.631    |
 | E(IMPR)=129.452    E(VDW )=14.393     E(CDIH)=30.004     E(NOE )=24.108     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1697.778        E(kin)=779.362       temperature=971.977    |
 | Etotal =918.416    grad(E)=99.736     E(BOND)=327.551    E(ANGL)=416.733    |
 | E(IMPR)=99.333     E(VDW )=14.727     E(CDIH)=35.718     E(NOE )=24.355     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1706.772        E(kin)=779.230       temperature=971.813    |
 | Etotal =927.542    grad(E)=99.964     E(BOND)=338.909    E(ANGL)=407.602    |
 | E(IMPR)=116.002    E(VDW )=15.161     E(CDIH)=34.362     E(NOE )=15.506     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1710.358        E(kin)=831.239       temperature=1036.676   |
 | Etotal =879.119    grad(E)=100.671    E(BOND)=305.224    E(ANGL)=389.614    |
 | E(IMPR)=110.398    E(VDW )=14.809     E(CDIH)=39.507     E(NOE )=19.567     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1735.797        E(kin)=798.000       temperature=995.222    |
 | Etotal =937.797    grad(E)=104.327    E(BOND)=328.253    E(ANGL)=365.333    |
 | E(IMPR)=159.418    E(VDW )=15.394     E(CDIH)=42.099     E(NOE )=27.301     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1711.368        E(kin)=833.133       temperature=1039.038   |
 | Etotal =878.235    grad(E)=95.027     E(BOND)=259.363    E(ANGL)=420.455    |
 | E(IMPR)=114.307    E(VDW )=15.977     E(CDIH)=38.904     E(NOE )=29.228     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1697.665        E(kin)=810.326       temperature=1010.594   |
 | Etotal =887.339    grad(E)=97.979     E(BOND)=330.981    E(ANGL)=377.875    |
 | E(IMPR)=105.481    E(VDW )=16.729     E(CDIH)=36.975     E(NOE )=19.298     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1693.400        E(kin)=810.577       temperature=1010.906   |
 | Etotal =882.824    grad(E)=93.343     E(BOND)=291.103    E(ANGL)=375.437    |
 | E(IMPR)=135.273    E(VDW )=17.634     E(CDIH)=44.560     E(NOE )=18.817     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1723.731        E(kin)=840.155       temperature=1047.795   |
 | Etotal =883.576    grad(E)=95.185     E(BOND)=284.967    E(ANGL)=407.553    |
 | E(IMPR)=103.404    E(VDW )=17.390     E(CDIH)=43.014     E(NOE )=27.249     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1716.829        E(kin)=817.388       temperature=1019.401   |
 | Etotal =899.441    grad(E)=99.241     E(BOND)=286.843    E(ANGL)=411.394    |
 | E(IMPR)=121.167    E(VDW )=17.390     E(CDIH)=40.492     E(NOE )=22.155     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1694.355        E(kin)=849.714       temperature=1059.717   |
 | Etotal =844.641    grad(E)=94.003     E(BOND)=260.752    E(ANGL)=407.942    |
 | E(IMPR)=103.546    E(VDW )=17.685     E(CDIH)=32.867     E(NOE )=21.850     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1678.459        E(kin)=816.546       temperature=1018.351   |
 | Etotal =861.913    grad(E)=93.041     E(BOND)=271.068    E(ANGL)=430.628    |
 | E(IMPR)=90.075     E(VDW )=17.536     E(CDIH)=31.267     E(NOE )=21.340     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1708.415        E(kin)=785.663       temperature=979.836    |
 | Etotal =922.751    grad(E)=99.813     E(BOND)=287.799    E(ANGL)=454.494    |
 | E(IMPR)=112.360    E(VDW )=16.402     E(CDIH)=37.905     E(NOE )=13.791     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1690.306        E(kin)=780.855       temperature=973.839    |
 | Etotal =909.451    grad(E)=101.395    E(BOND)=314.560    E(ANGL)=420.644    |
 | E(IMPR)=111.751    E(VDW )=15.531     E(CDIH)=34.256     E(NOE )=12.708     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1685.174        E(kin)=816.049       temperature=1017.731   |
 | Etotal =869.125    grad(E)=92.753     E(BOND)=316.334    E(ANGL)=384.780    |
 | E(IMPR)=100.141    E(VDW )=14.525     E(CDIH)=32.653     E(NOE )=20.692     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1693.766        E(kin)=761.046       temperature=949.135    |
 | Etotal =932.720    grad(E)=98.275     E(BOND)=315.371    E(ANGL)=443.949    |
 | E(IMPR)=106.462    E(VDW )=13.987     E(CDIH)=32.167     E(NOE )=20.784     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1708.395        E(kin)=851.582       temperature=1062.045   |
 | Etotal =856.814    grad(E)=94.626     E(BOND)=311.248    E(ANGL)=394.195    |
 | E(IMPR)=90.544     E(VDW )=14.549     E(CDIH)=31.322     E(NOE )=14.957     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1724.080        E(kin)=743.318       temperature=927.025    |
 | Etotal =980.762    grad(E)=100.342    E(BOND)=305.589    E(ANGL)=495.677    |
 | E(IMPR)=104.973    E(VDW )=14.007     E(CDIH)=31.849     E(NOE )=28.667     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1683.763        E(kin)=716.427       temperature=893.488    |
 | Etotal =967.337    grad(E)=100.213    E(BOND)=365.317    E(ANGL)=441.572    |
 | E(IMPR)=101.332    E(VDW )=13.438     E(CDIH)=30.708     E(NOE )=14.970     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1694.495        E(kin)=820.342       temperature=1023.085   |
 | Etotal =874.153    grad(E)=96.939     E(BOND)=268.538    E(ANGL)=435.490    |
 | E(IMPR)=90.915     E(VDW )=13.379     E(CDIH)=29.575     E(NOE )=36.256     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1683.031        E(kin)=814.978       temperature=1016.395   |
 | Etotal =868.054    grad(E)=94.267     E(BOND)=288.494    E(ANGL)=413.383    |
 | E(IMPR)=101.323    E(VDW )=12.638     E(CDIH)=30.037     E(NOE )=22.179     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1696.146        E(kin)=806.619       temperature=1005.970   |
 | Etotal =889.528    grad(E)=96.092     E(BOND)=336.016    E(ANGL)=377.899    |
 | E(IMPR)=113.710    E(VDW )=12.664     E(CDIH)=28.091     E(NOE )=21.148     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1713.179        E(kin)=763.829       temperature=952.605    |
 | Etotal =949.350    grad(E)=99.517     E(BOND)=319.051    E(ANGL)=445.524    |
 | E(IMPR)=108.993    E(VDW )=13.813     E(CDIH)=34.734     E(NOE )=27.235     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1712.139        E(kin)=804.111       temperature=1002.843   |
 | Etotal =908.028    grad(E)=96.969     E(BOND)=255.599    E(ANGL)=445.282    |
 | E(IMPR)=138.281    E(VDW )=14.614     E(CDIH)=38.255     E(NOE )=15.997     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1711.149        E(kin)=842.707       temperature=1050.977   |
 | Etotal =868.442    grad(E)=95.030     E(BOND)=297.955    E(ANGL)=385.765    |
 | E(IMPR)=108.852    E(VDW )=15.151     E(CDIH)=38.613     E(NOE )=22.106     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1707.941        E(kin)=796.943       temperature=993.903    |
 | Etotal =910.999    grad(E)=95.709     E(BOND)=339.447    E(ANGL)=372.976    |
 | E(IMPR)=119.208    E(VDW )=15.851     E(CDIH)=33.425     E(NOE )=30.091     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1695.980        E(kin)=860.027       temperature=1072.578   |
 | Etotal =835.953    grad(E)=91.685     E(BOND)=284.425    E(ANGL)=359.904    |
 | E(IMPR)=101.495    E(VDW )=16.970     E(CDIH)=31.757     E(NOE )=41.402     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1723.728        E(kin)=786.723       temperature=981.158    |
 | Etotal =937.004    grad(E)=98.809     E(BOND)=323.242    E(ANGL)=449.559    |
 | E(IMPR)=91.208     E(VDW )=17.482     E(CDIH)=37.884     E(NOE )=17.628     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1723.332        E(kin)=788.049       temperature=982.812    |
 | Etotal =935.283    grad(E)=99.064     E(BOND)=338.588    E(ANGL)=400.893    |
 | E(IMPR)=116.881    E(VDW )=17.632     E(CDIH)=37.621     E(NOE )=23.669     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1719.281        E(kin)=802.853       temperature=1001.274   |
 | Etotal =916.428    grad(E)=102.616    E(BOND)=241.990    E(ANGL)=485.979    |
 | E(IMPR)=118.212    E(VDW )=16.874     E(CDIH)=35.638     E(NOE )=17.736     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1711.287        E(kin)=813.752       temperature=1014.867   |
 | Etotal =897.535    grad(E)=99.103     E(BOND)=313.824    E(ANGL)=425.973    |
 | E(IMPR)=94.584     E(VDW )=17.460     E(CDIH)=29.810     E(NOE )=15.884     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1680.497        E(kin)=851.127       temperature=1061.479   |
 | Etotal =829.369    grad(E)=95.359     E(BOND)=272.714    E(ANGL)=388.902    |
 | E(IMPR)=101.876    E(VDW )=19.368     E(CDIH)=26.921     E(NOE )=19.588     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1694.641        E(kin)=770.438       temperature=960.848    |
 | Etotal =924.203    grad(E)=100.225    E(BOND)=296.164    E(ANGL)=452.220    |
 | E(IMPR)=113.380    E(VDW )=19.067     E(CDIH)=28.304     E(NOE )=15.069     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1711.768        E(kin)=833.247       temperature=1039.179   |
 | Etotal =878.522    grad(E)=99.437     E(BOND)=255.455    E(ANGL)=433.992    |
 | E(IMPR)=124.117    E(VDW )=18.627     E(CDIH)=30.715     E(NOE )=15.616     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1693.682        E(kin)=787.438       temperature=982.049    |
 | Etotal =906.244    grad(E)=98.301     E(BOND)=324.791    E(ANGL)=414.836    |
 | E(IMPR)=100.382    E(VDW )=18.579     E(CDIH)=30.756     E(NOE )=16.899     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1715.660        E(kin)=852.420       temperature=1063.091   |
 | Etotal =863.240    grad(E)=98.283     E(BOND)=273.585    E(ANGL)=428.758    |
 | E(IMPR)=94.730     E(VDW )=19.551     E(CDIH)=33.326     E(NOE )=13.290     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1706.694        E(kin)=776.587       temperature=968.516    |
 | Etotal =930.107    grad(E)=102.741    E(BOND)=317.695    E(ANGL)=422.010    |
 | E(IMPR)=115.881    E(VDW )=19.595     E(CDIH)=35.115     E(NOE )=19.811     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1708.761        E(kin)=819.457       temperature=1021.981   |
 | Etotal =889.305    grad(E)=98.489     E(BOND)=313.702    E(ANGL)=389.230    |
 | E(IMPR)=106.925    E(VDW )=19.526     E(CDIH)=34.270     E(NOE )=25.652     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1701.243        E(kin)=764.748       temperature=953.751    |
 | Etotal =936.495    grad(E)=101.029    E(BOND)=302.754    E(ANGL)=431.542    |
 | E(IMPR)=130.223    E(VDW )=18.604     E(CDIH)=36.369     E(NOE )=17.003     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1712.629        E(kin)=826.869       temperature=1031.225   |
 | Etotal =885.761    grad(E)=96.359     E(BOND)=293.780    E(ANGL)=385.269    |
 | E(IMPR)=133.077    E(VDW )=17.261     E(CDIH)=35.765     E(NOE )=20.609     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1723.575        E(kin)=778.438       temperature=970.824    |
 | Etotal =945.137    grad(E)=104.221    E(BOND)=319.522    E(ANGL)=428.275    |
 | E(IMPR)=113.865    E(VDW )=17.457     E(CDIH)=35.395     E(NOE )=30.622     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1720.361        E(kin)=800.438       temperature=998.262    |
 | Etotal =919.922    grad(E)=105.425    E(BOND)=324.465    E(ANGL)=389.367    |
 | E(IMPR)=137.571    E(VDW )=16.187     E(CDIH)=28.828     E(NOE )=23.504     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1697.122        E(kin)=766.368       temperature=955.772    |
 | Etotal =930.754    grad(E)=101.274    E(BOND)=333.422    E(ANGL)=405.762    |
 | E(IMPR)=118.245    E(VDW )=15.909     E(CDIH)=34.292     E(NOE )=23.124     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1702.471        E(kin)=810.448       temperature=1010.746   |
 | Etotal =892.023    grad(E)=100.856    E(BOND)=289.281    E(ANGL)=413.660    |
 | E(IMPR)=114.444    E(VDW )=15.875     E(CDIH)=31.514     E(NOE )=27.249     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1706.255        E(kin)=771.095       temperature=961.666    |
 | Etotal =935.161    grad(E)=100.379    E(BOND)=315.733    E(ANGL)=414.909    |
 | E(IMPR)=133.662    E(VDW )=15.393     E(CDIH)=39.130     E(NOE )=16.334     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1730.932        E(kin)=748.232       temperature=933.153    |
 | Etotal =982.700    grad(E)=101.637    E(BOND)=365.572    E(ANGL)=426.576    |
 | E(IMPR)=113.803    E(VDW )=14.794     E(CDIH)=40.333     E(NOE )=21.623     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1728.064        E(kin)=852.338       temperature=1062.989   |
 | Etotal =875.726    grad(E)=97.350     E(BOND)=239.191    E(ANGL)=431.284    |
 | E(IMPR)=131.708    E(VDW )=14.230     E(CDIH)=35.868     E(NOE )=23.446     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1714.168        E(kin)=805.783       temperature=1004.928   |
 | Etotal =908.384    grad(E)=100.473    E(BOND)=321.819    E(ANGL)=415.697    |
 | E(IMPR)=103.300    E(VDW )=13.827     E(CDIH)=32.930     E(NOE )=20.812     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1708.210        E(kin)=779.748       temperature=972.459    |
 | Etotal =928.462    grad(E)=101.671    E(BOND)=307.045    E(ANGL)=426.365    |
 | E(IMPR)=128.717    E(VDW )=15.708     E(CDIH)=30.069     E(NOE )=20.558     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1713.046        E(kin)=800.556       temperature=998.409    |
 | Etotal =912.490    grad(E)=96.195     E(BOND)=312.996    E(ANGL)=408.375    |
 | E(IMPR)=118.530    E(VDW )=18.042     E(CDIH)=38.832     E(NOE )=15.715     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1719.867        E(kin)=799.861       temperature=997.543    |
 | Etotal =920.005    grad(E)=100.821    E(BOND)=277.770    E(ANGL)=438.079    |
 | E(IMPR)=134.173    E(VDW )=18.900     E(CDIH)=39.660     E(NOE )=11.422     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1722.186        E(kin)=830.318       temperature=1035.527   |
 | Etotal =891.868    grad(E)=101.283    E(BOND)=278.776    E(ANGL)=405.333    |
 | E(IMPR)=122.185    E(VDW )=17.539     E(CDIH)=40.406     E(NOE )=27.628     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1735.155        E(kin)=785.834       temperature=980.048    |
 | Etotal =949.322    grad(E)=106.198    E(BOND)=327.849    E(ANGL)=415.571    |
 | E(IMPR)=123.537    E(VDW )=17.221     E(CDIH)=39.077     E(NOE )=26.067     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1710.569        E(kin)=810.440       temperature=1010.736   |
 | Etotal =900.129    grad(E)=101.507    E(BOND)=324.200    E(ANGL)=382.052    |
 | E(IMPR)=124.850    E(VDW )=17.274     E(CDIH)=33.486     E(NOE )=18.266     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1714.744        E(kin)=789.109       temperature=984.133    |
 | Etotal =925.635    grad(E)=103.455    E(BOND)=272.479    E(ANGL)=469.162    |
 | E(IMPR)=112.123    E(VDW )=16.100     E(CDIH)=39.917     E(NOE )=15.854     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1719.929        E(kin)=771.448       temperature=962.108    |
 | Etotal =948.481    grad(E)=102.080    E(BOND)=320.943    E(ANGL)=441.145    |
 | E(IMPR)=116.809    E(VDW )=15.320     E(CDIH)=38.249     E(NOE )=16.015     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1722.098        E(kin)=777.740       temperature=969.955    |
 | Etotal =944.358    grad(E)=99.049     E(BOND)=332.444    E(ANGL)=408.807    |
 | E(IMPR)=108.041    E(VDW )=16.020     E(CDIH)=41.243     E(NOE )=37.802     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1706.503        E(kin)=788.878       temperature=983.845    |
 | Etotal =917.625    grad(E)=100.243    E(BOND)=312.059    E(ANGL)=404.825    |
 | E(IMPR)=137.964    E(VDW )=13.853     E(CDIH)=39.017     E(NOE )=9.907      |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1714.342        E(kin)=785.966       temperature=980.213    |
 | Etotal =928.376    grad(E)=102.026    E(BOND)=289.429    E(ANGL)=438.311    |
 | E(IMPR)=120.404    E(VDW )=13.857     E(CDIH)=43.434     E(NOE )=22.941     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1702.793        E(kin)=830.882       temperature=1036.230   |
 | Etotal =871.911    grad(E)=97.113     E(BOND)=275.290    E(ANGL)=397.623    |
 | E(IMPR)=131.397    E(VDW )=13.681     E(CDIH)=38.086     E(NOE )=15.834     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1735.295        E(kin)=782.996       temperature=976.509    |
 | Etotal =952.299    grad(E)=104.015    E(BOND)=334.553    E(ANGL)=424.656    |
 | E(IMPR)=122.818    E(VDW )=14.395     E(CDIH)=36.820     E(NOE )=19.056     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1724.431        E(kin)=792.959       temperature=988.935    |
 | Etotal =931.472    grad(E)=98.259     E(BOND)=320.019    E(ANGL)=435.887    |
 | E(IMPR)=101.290    E(VDW )=16.002     E(CDIH)=35.405     E(NOE )=22.869     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1738.740        E(kin)=792.197       temperature=987.984    |
 | Etotal =946.543    grad(E)=102.629    E(BOND)=274.772    E(ANGL)=426.391    |
 | E(IMPR)=166.691    E(VDW )=16.872     E(CDIH)=29.304     E(NOE )=32.513     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1713.930        E(kin)=823.966       temperature=1027.604   |
 | Etotal =889.964    grad(E)=99.929     E(BOND)=291.466    E(ANGL)=379.039    |
 | E(IMPR)=142.762    E(VDW )=18.812     E(CDIH)=36.073     E(NOE )=21.811     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1747.646        E(kin)=879.037       temperature=1096.287   |
 | Etotal =868.609    grad(E)=98.812     E(BOND)=305.728    E(ANGL)=382.392    |
 | E(IMPR)=105.901    E(VDW )=20.149     E(CDIH)=34.894     E(NOE )=19.545     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1756.630        E(kin)=800.657       temperature=998.535    |
 | Etotal =955.973    grad(E)=105.332    E(BOND)=316.070    E(ANGL)=413.089    |
 | E(IMPR)=157.425    E(VDW )=20.912     E(CDIH)=29.759     E(NOE )=18.717     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1742.036        E(kin)=788.741       temperature=983.674    |
 | Etotal =953.295    grad(E)=102.476    E(BOND)=335.048    E(ANGL)=422.495    |
 | E(IMPR)=126.044    E(VDW )=20.037     E(CDIH)=32.178     E(NOE )=17.493     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1734.126        E(kin)=814.148       temperature=1015.361   |
 | Etotal =919.978    grad(E)=104.814    E(BOND)=312.815    E(ANGL)=401.004    |
 | E(IMPR)=135.326    E(VDW )=21.755     E(CDIH)=31.447     E(NOE )=17.631     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1743.878        E(kin)=834.766       temperature=1041.073   |
 | Etotal =909.113    grad(E)=101.059    E(BOND)=254.547    E(ANGL)=436.841    |
 | E(IMPR)=145.769    E(VDW )=21.191     E(CDIH)=34.654     E(NOE )=16.110     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1739.480        E(kin)=788.559       temperature=983.447    |
 | Etotal =950.921    grad(E)=103.812    E(BOND)=282.012    E(ANGL)=468.001    |
 | E(IMPR)=121.456    E(VDW )=19.772     E(CDIH)=35.601     E(NOE )=24.079     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1728.395        E(kin)=792.287       temperature=988.097    |
 | Etotal =936.108    grad(E)=102.071    E(BOND)=308.085    E(ANGL)=436.589    |
 | E(IMPR)=119.705    E(VDW )=20.042     E(CDIH)=41.437     E(NOE )=10.250     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1737.366        E(kin)=833.656       temperature=1039.690   |
 | Etotal =903.710    grad(E)=98.469     E(BOND)=282.416    E(ANGL)=400.847    |
 | E(IMPR)=132.533    E(VDW )=19.639     E(CDIH)=33.875     E(NOE )=34.401     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1723.907        E(kin)=785.022       temperature=979.037    |
 | Etotal =938.884    grad(E)=103.112    E(BOND)=314.118    E(ANGL)=444.011    |
 | E(IMPR)=98.762     E(VDW )=18.431     E(CDIH)=39.894     E(NOE )=23.668     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1723.806        E(kin)=810.347       temperature=1010.620   |
 | Etotal =913.459    grad(E)=101.747    E(BOND)=314.878    E(ANGL)=395.203    |
 | E(IMPR)=123.929    E(VDW )=17.721     E(CDIH)=42.958     E(NOE )=18.770     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1703.802        E(kin)=818.756       temperature=1021.107   |
 | Etotal =885.046    grad(E)=94.056     E(BOND)=262.491    E(ANGL)=429.517    |
 | E(IMPR)=116.379    E(VDW )=16.527     E(CDIH)=39.452     E(NOE )=20.681     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1744.123        E(kin)=813.575       temperature=1014.646   |
 | Etotal =930.549    grad(E)=102.542    E(BOND)=310.400    E(ANGL)=420.509    |
 | E(IMPR)=117.293    E(VDW )=17.213     E(CDIH)=47.868     E(NOE )=17.265     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1751.820        E(kin)=796.883       temperature=993.829    |
 | Etotal =954.937    grad(E)=102.025    E(BOND)=328.812    E(ANGL)=422.630    |
 | E(IMPR)=123.481    E(VDW )=16.863     E(CDIH)=44.002     E(NOE )=19.150     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1725.684        E(kin)=815.812       temperature=1017.436   |
 | Etotal =909.871    grad(E)=100.198    E(BOND)=292.172    E(ANGL)=434.467    |
 | E(IMPR)=106.066    E(VDW )=18.028     E(CDIH)=33.620     E(NOE )=25.519     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1756.026        E(kin)=804.723       temperature=1003.607   |
 | Etotal =951.303    grad(E)=103.724    E(BOND)=360.496    E(ANGL)=396.480    |
 | E(IMPR)=126.397    E(VDW )=18.557     E(CDIH)=34.158     E(NOE )=15.214     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1740.937        E(kin)=822.230       temperature=1025.440   |
 | Etotal =918.706    grad(E)=98.451     E(BOND)=289.478    E(ANGL)=462.003    |
 | E(IMPR)=99.188     E(VDW )=18.411     E(CDIH)=37.563     E(NOE )=12.063     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1724.443        E(kin)=823.736       temperature=1027.318   |
 | Etotal =900.707    grad(E)=99.345     E(BOND)=294.566    E(ANGL)=437.659    |
 | E(IMPR)=98.385     E(VDW )=17.491     E(CDIH)=35.268     E(NOE )=17.337     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1711.331        E(kin)=800.020       temperature=997.741    |
 | Etotal =911.310    grad(E)=100.568    E(BOND)=319.136    E(ANGL)=405.757    |
 | E(IMPR)=114.368    E(VDW )=16.842     E(CDIH)=34.464     E(NOE )=20.743     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1730.284        E(kin)=819.987       temperature=1022.643   |
 | Etotal =910.297    grad(E)=98.542     E(BOND)=335.756    E(ANGL)=392.104    |
 | E(IMPR)=109.625    E(VDW )=19.209     E(CDIH)=36.392     E(NOE )=17.211     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1737.589        E(kin)=834.086       temperature=1040.226   |
 | Etotal =903.503    grad(E)=97.726     E(BOND)=347.520    E(ANGL)=397.892    |
 | E(IMPR)=95.030     E(VDW )=18.822     E(CDIH)=31.540     E(NOE )=12.699     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1744.763        E(kin)=756.016       temperature=942.861    |
 | Etotal =988.747    grad(E)=105.778    E(BOND)=301.056    E(ANGL)=528.192    |
 | E(IMPR)=84.164     E(VDW )=17.958     E(CDIH)=39.418     E(NOE )=17.959     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1715.542        E(kin)=807.814       temperature=1007.461   |
 | Etotal =907.728    grad(E)=99.769     E(BOND)=294.140    E(ANGL)=423.936    |
 | E(IMPR)=120.944    E(VDW )=17.272     E(CDIH)=32.986     E(NOE )=18.451     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1719.775        E(kin)=776.725       temperature=968.688    |
 | Etotal =943.051    grad(E)=101.308    E(BOND)=320.619    E(ANGL)=440.408    |
 | E(IMPR)=113.214    E(VDW )=17.643     E(CDIH)=35.096     E(NOE )=16.070     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1732.259        E(kin)=772.635       temperature=963.588    |
 | Etotal =959.624    grad(E)=102.133    E(BOND)=355.367    E(ANGL)=418.595    |
 | E(IMPR)=111.858    E(VDW )=16.981     E(CDIH)=38.116     E(NOE )=18.707     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1723.088        E(kin)=787.560       temperature=982.202    |
 | Etotal =935.528    grad(E)=101.946    E(BOND)=320.164    E(ANGL)=448.575    |
 | E(IMPR)=96.133     E(VDW )=17.541     E(CDIH)=36.325     E(NOE )=16.790     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1717.875        E(kin)=792.540       temperature=988.412    |
 | Etotal =925.335    grad(E)=101.428    E(BOND)=334.916    E(ANGL)=421.460    |
 | E(IMPR)=95.893     E(VDW )=15.366     E(CDIH)=28.710     E(NOE )=28.990     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1705.999        E(kin)=805.248       temperature=1004.260   |
 | Etotal =900.752    grad(E)=101.173    E(BOND)=278.688    E(ANGL)=456.794    |
 | E(IMPR)=94.890     E(VDW )=15.236     E(CDIH)=31.674     E(NOE )=23.469     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1706.076        E(kin)=792.496       temperature=988.357    |
 | Etotal =913.580    grad(E)=99.812     E(BOND)=288.289    E(ANGL)=436.666    |
 | E(IMPR)=117.236    E(VDW )=15.196     E(CDIH)=31.484     E(NOE )=24.709     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1728.008        E(kin)=808.286       temperature=1008.049   |
 | Etotal =919.723    grad(E)=98.759     E(BOND)=326.236    E(ANGL)=431.263    |
 | E(IMPR)=99.457     E(VDW )=15.103     E(CDIH)=28.620     E(NOE )=19.044     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1728.364        E(kin)=748.684       temperature=933.718    |
 | Etotal =979.679    grad(E)=101.982    E(BOND)=344.152    E(ANGL)=441.461    |
 | E(IMPR)=132.340    E(VDW )=14.341     E(CDIH)=32.864     E(NOE )=14.522     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1730.386        E(kin)=847.115       temperature=1056.475   |
 | Etotal =883.271    grad(E)=98.481     E(BOND)=273.411    E(ANGL)=422.936    |
 | E(IMPR)=118.562    E(VDW )=13.670     E(CDIH)=29.151     E(NOE )=25.541     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1690.364        E(kin)=830.842       temperature=1036.180   |
 | Etotal =859.522    grad(E)=95.702     E(BOND)=312.574    E(ANGL)=408.563    |
 | E(IMPR)=82.583     E(VDW )=14.379     E(CDIH)=24.742     E(NOE )=16.681     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1701.005        E(kin)=802.108       temperature=1000.345   |
 | Etotal =898.897    grad(E)=95.363     E(BOND)=347.713    E(ANGL)=393.399    |
 | E(IMPR)=89.467     E(VDW )=14.828     E(CDIH)=31.622     E(NOE )=21.868     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1733.924        E(kin)=789.356       temperature=984.442    |
 | Etotal =944.567    grad(E)=101.717    E(BOND)=332.999    E(ANGL)=428.635    |
 | E(IMPR)=111.293    E(VDW )=15.553     E(CDIH)=31.879     E(NOE )=24.208     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1745.347        E(kin)=793.435       temperature=989.529    |
 | Etotal =951.912    grad(E)=104.705    E(BOND)=338.710    E(ANGL)=433.440    |
 | E(IMPR)=112.613    E(VDW )=15.850     E(CDIH)=32.331     E(NOE )=18.969     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1723.650        E(kin)=756.951       temperature=944.028    |
 | Etotal =966.698    grad(E)=98.552     E(BOND)=355.781    E(ANGL)=431.540    |
 | E(IMPR)=103.762    E(VDW )=15.339     E(CDIH)=39.926     E(NOE )=20.350     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1730.760        E(kin)=812.166       temperature=1012.888   |
 | Etotal =918.595    grad(E)=102.451    E(BOND)=280.966    E(ANGL)=440.965    |
 | E(IMPR)=114.708    E(VDW )=15.657     E(CDIH)=40.198     E(NOE )=26.100     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3211.436        E(kin)=814.918       temperature=1016.320   |
 | Etotal =2396.518   grad(E)=128.662    E(BOND)=289.849    E(ANGL)=439.246    |
 | E(IMPR)=104.338    E(VDW )=9.712      E(CDIH)=1529.755   E(NOE )=23.618     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1569.046        E(kin)=732.779       temperature=913.882    |
 | Etotal =836.267    grad(E)=78.321     E(BOND)=244.452    E(ANGL)=387.362    |
 | E(IMPR)=62.998     E(VDW )=7.930      E(CDIH)=26.456     E(NOE )=107.068    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.961981     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1571.567        E(kin)=732.779       temperature=913.882    |
 | Etotal =838.788    grad(E)=78.322     E(BOND)=244.452    E(ANGL)=387.362    |
 | E(IMPR)=62.998     E(VDW )=10.451     E(CDIH)=26.456     E(NOE )=107.068    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1438.687        E(kin)=749.757       temperature=935.056    |
 | Etotal =688.930    grad(E)=80.054     E(BOND)=189.367    E(ANGL)=313.760    |
 | E(IMPR)=94.330     E(VDW )=9.658      E(CDIH)=40.119     E(NOE )=41.696     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03895     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1441.750        E(kin)=749.757       temperature=935.056    |
 | Etotal =691.993    grad(E)=80.055     E(BOND)=189.367    E(ANGL)=313.760    |
 | E(IMPR)=94.330     E(VDW )=12.721     E(CDIH)=40.119     E(NOE )=41.696     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1448.108        E(kin)=674.464       temperature=841.154    |
 | Etotal =773.644    grad(E)=77.287     E(BOND)=206.403    E(ANGL)=347.492    |
 | E(IMPR)=87.301     E(VDW )=19.350     E(CDIH)=30.725     E(NOE )=82.372     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989593     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1454.666        E(kin)=674.464       temperature=841.154    |
 | Etotal =780.202    grad(E)=77.290     E(BOND)=206.403    E(ANGL)=347.492    |
 | E(IMPR)=87.301     E(VDW )=25.908     E(CDIH)=30.725     E(NOE )=82.372     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1399.361        E(kin)=624.875       temperature=779.310    |
 | Etotal =774.486    grad(E)=80.485     E(BOND)=218.438    E(ANGL)=348.621    |
 | E(IMPR)=80.934     E(VDW )=38.179     E(CDIH)=49.626     E(NOE )=38.688     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.974137     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1412.870        E(kin)=624.875       temperature=779.310    |
 | Etotal =787.995    grad(E)=80.487     E(BOND)=218.438    E(ANGL)=348.621    |
 | E(IMPR)=80.934     E(VDW )=51.688     E(CDIH)=49.626     E(NOE )=38.688     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1286.138        E(kin)=597.965       temperature=745.749    |
 | Etotal =688.173    grad(E)=75.842     E(BOND)=210.487    E(ANGL)=306.331    |
 | E(IMPR)=74.313     E(VDW )=24.474     E(CDIH)=21.370     E(NOE )=51.198     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994332     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1293.807        E(kin)=597.965       temperature=745.749    |
 | Etotal =695.842    grad(E)=75.842     E(BOND)=210.487    E(ANGL)=306.331    |
 | E(IMPR)=74.313     E(VDW )=32.143     E(CDIH)=21.370     E(NOE )=51.198     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1211.676        E(kin)=568.121       temperature=708.529    |
 | Etotal =643.556    grad(E)=75.478     E(BOND)=184.228    E(ANGL)=305.336    |
 | E(IMPR)=59.237     E(VDW )=27.211     E(CDIH)=22.219     E(NOE )=45.324     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01218     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1219.940        E(kin)=568.121       temperature=708.529    |
 | Etotal =651.819    grad(E)=75.483     E(BOND)=184.228    E(ANGL)=305.336    |
 | E(IMPR)=59.237     E(VDW )=35.475     E(CDIH)=22.219     E(NOE )=45.324     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1159.004        E(kin)=521.626       temperature=650.544    |
 | Etotal =637.378    grad(E)=74.529     E(BOND)=193.411    E(ANGL)=253.031    |
 | E(IMPR)=69.306     E(VDW )=32.523     E(CDIH)=32.752     E(NOE )=56.355     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00084     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1168.556        E(kin)=521.626       temperature=650.544    |
 | Etotal =646.930    grad(E)=74.529     E(BOND)=193.411    E(ANGL)=253.031    |
 | E(IMPR)=69.306     E(VDW )=42.076     E(CDIH)=32.752     E(NOE )=56.355     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1069.792        E(kin)=478.882       temperature=597.235    |
 | Etotal =590.910    grad(E)=74.384     E(BOND)=171.322    E(ANGL)=252.772    |
 | E(IMPR)=56.852     E(VDW )=40.018     E(CDIH)=27.536     E(NOE )=42.410     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995392     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1081.524        E(kin)=478.882       temperature=597.235    |
 | Etotal =602.642    grad(E)=74.390     E(BOND)=171.322    E(ANGL)=252.772    |
 | E(IMPR)=56.852     E(VDW )=51.750     E(CDIH)=27.536     E(NOE )=42.410     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1008.158        E(kin)=427.282       temperature=532.882    |
 | Etotal =580.877    grad(E)=76.261     E(BOND)=151.905    E(ANGL)=249.998    |
 | E(IMPR)=74.125     E(VDW )=31.759     E(CDIH)=8.609      E(NOE )=64.481     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968876     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1016.063        E(kin)=427.282       temperature=532.882    |
 | Etotal =588.781    grad(E)=76.279     E(BOND)=151.905    E(ANGL)=249.998    |
 | E(IMPR)=74.125     E(VDW )=39.663     E(CDIH)=8.609      E(NOE )=64.481     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=920.864         E(kin)=416.101       temperature=518.938    |
 | Etotal =504.763    grad(E)=68.557     E(BOND)=127.131    E(ANGL)=225.819    |
 | E(IMPR)=57.512     E(VDW )=23.137     E(CDIH)=30.123     E(NOE )=41.042     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03788     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=925.952         E(kin)=416.101       temperature=518.938    |
 | Etotal =509.851    grad(E)=68.559     E(BOND)=127.131    E(ANGL)=225.819    |
 | E(IMPR)=57.512     E(VDW )=28.225     E(CDIH)=30.123     E(NOE )=41.042     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=838.834         E(kin)=376.093       temperature=469.043    |
 | Etotal =462.741    grad(E)=65.616     E(BOND)=121.681    E(ANGL)=184.953    |
 | E(IMPR)=51.768     E(VDW )=25.952     E(CDIH)=17.531     E(NOE )=60.855     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04232     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=843.969         E(kin)=376.093       temperature=469.043    |
 | Etotal =467.876    grad(E)=65.624     E(BOND)=121.681    E(ANGL)=184.953    |
 | E(IMPR)=51.768     E(VDW )=31.088     E(CDIH)=17.531     E(NOE )=60.855     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=776.294         E(kin)=305.570       temperature=381.090    |
 | Etotal =470.724    grad(E)=67.986     E(BOND)=121.382    E(ANGL)=204.318    |
 | E(IMPR)=44.086     E(VDW )=24.546     E(CDIH)=7.141      E(NOE )=69.250     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.952725     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=780.261         E(kin)=305.570       temperature=381.090    |
 | Etotal =474.691    grad(E)=67.989     E(BOND)=121.382    E(ANGL)=204.318    |
 | E(IMPR)=44.086     E(VDW )=28.513     E(CDIH)=7.141      E(NOE )=69.250     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=689.396         E(kin)=293.297       temperature=365.783    |
 | Etotal =396.100    grad(E)=59.118     E(BOND)=94.539     E(ANGL)=162.461    |
 | E(IMPR)=38.138     E(VDW )=24.595     E(CDIH)=13.936     E(NOE )=62.431     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04509     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=693.727         E(kin)=293.297       temperature=365.783    |
 | Etotal =400.431    grad(E)=59.131     E(BOND)=94.539     E(ANGL)=162.461    |
 | E(IMPR)=38.138     E(VDW )=28.925     E(CDIH)=13.936     E(NOE )=62.431     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=598.497         E(kin)=253.664       temperature=316.356    |
 | Etotal =344.833    grad(E)=53.057     E(BOND)=81.869     E(ANGL)=132.566    |
 | E(IMPR)=37.804     E(VDW )=17.667     E(CDIH)=14.208     E(NOE )=60.719     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05452     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=600.043         E(kin)=253.664       temperature=316.356    |
 | Etotal =346.379    grad(E)=53.068     E(BOND)=81.869     E(ANGL)=132.566    |
 | E(IMPR)=37.804     E(VDW )=19.213     E(CDIH)=14.208     E(NOE )=60.719     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=519.696         E(kin)=211.265       temperature=263.478    |
 | Etotal =308.430    grad(E)=49.642     E(BOND)=77.512     E(ANGL)=113.842    |
 | E(IMPR)=32.401     E(VDW )=16.208     E(CDIH)=12.792     E(NOE )=55.675     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05391     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=520.399         E(kin)=211.265       temperature=263.478    |
 | Etotal =309.134    grad(E)=49.687     E(BOND)=77.512     E(ANGL)=113.842    |
 | E(IMPR)=32.401     E(VDW )=16.912     E(CDIH)=12.792     E(NOE )=55.675     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=425.331         E(kin)=168.816       temperature=210.538    |
 | Etotal =256.515    grad(E)=45.277     E(BOND)=52.797     E(ANGL)=99.901     |
 | E(IMPR)=22.794     E(VDW )=9.683      E(CDIH)=14.580     E(NOE )=56.760     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05269     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=425.255         E(kin)=168.816       temperature=210.538    |
 | Etotal =256.439    grad(E)=45.291     E(BOND)=52.797     E(ANGL)=99.901     |
 | E(IMPR)=22.794     E(VDW )=9.607      E(CDIH)=14.580     E(NOE )=56.760     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=350.535         E(kin)=121.677       temperature=151.749    |
 | Etotal =228.858    grad(E)=40.974     E(BOND)=45.668     E(ANGL)=80.677     |
 | E(IMPR)=20.690     E(VDW )=4.631      E(CDIH)=8.971      E(NOE )=68.221     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01166     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=349.105         E(kin)=121.677       temperature=151.749    |
 | Etotal =227.429    grad(E)=40.980     E(BOND)=45.668     E(ANGL)=80.677     |
 | E(IMPR)=20.690     E(VDW )=3.202      E(CDIH)=8.971      E(NOE )=68.221     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=266.852         E(kin)=74.152        temperature=92.479     |
 | Etotal =192.699    grad(E)=38.153     E(BOND)=35.751     E(ANGL)=61.106     |
 | E(IMPR)=21.713     E(VDW )=5.796      E(CDIH)=9.074      E(NOE )=59.258     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.924787     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =134.332    grad(E)=3.730      E(BOND)=5.324      E(ANGL)=22.410     |
 | E(IMPR)=4.137      E(VDW )=31.512     E(CDIH)=10.729     E(NOE )=60.220     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.457    grad(E)=2.086      E(BOND)=4.955      E(ANGL)=22.725     |
 | E(IMPR)=3.529      E(VDW )=24.133     E(CDIH)=10.484     E(NOE )=61.631     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =124.616    grad(E)=1.523      E(BOND)=5.130      E(ANGL)=22.125     |
 | E(IMPR)=3.269      E(VDW )=22.542     E(CDIH)=10.584     E(NOE )=60.966     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.870    grad(E)=1.278      E(BOND)=4.778      E(ANGL)=21.607     |
 | E(IMPR)=3.208      E(VDW )=21.530     E(CDIH)=10.619     E(NOE )=61.127     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.226    grad(E)=1.431      E(BOND)=4.445      E(ANGL)=20.019     |
 | E(IMPR)=2.937      E(VDW )=20.658     E(CDIH)=10.549     E(NOE )=62.618     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.062    grad(E)=0.667      E(BOND)=3.905      E(ANGL)=19.450     |
 | E(IMPR)=3.066      E(VDW )=19.834     E(CDIH)=10.597     E(NOE )=63.211     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.479    grad(E)=0.772      E(BOND)=3.946      E(ANGL)=19.524     |
 | E(IMPR)=2.990      E(VDW )=19.454     E(CDIH)=10.493     E(NOE )=63.072     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.972    grad(E)=0.679      E(BOND)=4.112      E(ANGL)=19.514     |
 | E(IMPR)=2.989      E(VDW )=19.163     E(CDIH)=10.471     E(NOE )=62.723     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.498    grad(E)=0.732      E(BOND)=4.146      E(ANGL)=19.566     |
 | E(IMPR)=2.858      E(VDW )=18.747     E(CDIH)=11.066     E(NOE )=62.115     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.070    grad(E)=0.518      E(BOND)=4.065      E(ANGL)=19.465     |
 | E(IMPR)=2.912      E(VDW )=18.319     E(CDIH)=11.661     E(NOE )=61.647     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.665    grad(E)=0.716      E(BOND)=4.152      E(ANGL)=19.154     |
 | E(IMPR)=2.970      E(VDW )=18.335     E(CDIH)=11.848     E(NOE )=61.206     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.320    grad(E)=0.875      E(BOND)=4.134      E(ANGL)=19.120     |
 | E(IMPR)=3.075      E(VDW )=18.139     E(CDIH)=11.570     E(NOE )=61.282     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.975    grad(E)=0.649      E(BOND)=4.168      E(ANGL)=19.320     |
 | E(IMPR)=3.006      E(VDW )=17.941     E(CDIH)=11.295     E(NOE )=61.246     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.665    grad(E)=0.374      E(BOND)=4.054      E(ANGL)=19.193     |
 | E(IMPR)=2.999      E(VDW )=18.160     E(CDIH)=11.138     E(NOE )=61.119     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.333    grad(E)=0.581      E(BOND)=3.877      E(ANGL)=19.317     |
 | E(IMPR)=2.943      E(VDW )=18.390     E(CDIH)=11.155     E(NOE )=60.651     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.013    grad(E)=0.567      E(BOND)=3.863      E(ANGL)=19.162     |
 | E(IMPR)=2.981      E(VDW )=18.513     E(CDIH)=11.073     E(NOE )=60.421     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.856    grad(E)=0.469      E(BOND)=3.884      E(ANGL)=19.188     |
 | E(IMPR)=3.028      E(VDW )=18.626     E(CDIH)=10.785     E(NOE )=60.345     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.634    grad(E)=0.517      E(BOND)=3.955      E(ANGL)=19.265     |
 | E(IMPR)=3.069      E(VDW )=18.545     E(CDIH)=10.594     E(NOE )=60.206     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.414    grad(E)=0.533      E(BOND)=3.946      E(ANGL)=19.095     |
 | E(IMPR)=3.115      E(VDW )=18.608     E(CDIH)=10.741     E(NOE )=59.909     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.203    grad(E)=0.726      E(BOND)=3.940      E(ANGL)=19.015     |
 | E(IMPR)=3.148      E(VDW )=18.563     E(CDIH)=11.179     E(NOE )=59.357     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.978    grad(E)=0.491      E(BOND)=3.954      E(ANGL)=19.099     |
 | E(IMPR)=3.131      E(VDW )=18.721     E(CDIH)=11.254     E(NOE )=58.818     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.820    grad(E)=0.322      E(BOND)=3.995      E(ANGL)=19.190     |
 | E(IMPR)=3.135      E(VDW )=18.883     E(CDIH)=11.166     E(NOE )=58.451     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.732    grad(E)=0.331      E(BOND)=4.018      E(ANGL)=19.299     |
 | E(IMPR)=3.127      E(VDW )=18.826     E(CDIH)=11.180     E(NOE )=58.282     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.629    grad(E)=0.280      E(BOND)=3.933      E(ANGL)=19.166     |
 | E(IMPR)=3.097      E(VDW )=18.670     E(CDIH)=11.166     E(NOE )=58.597     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.542    grad(E)=0.368      E(BOND)=3.850      E(ANGL)=19.031     |
 | E(IMPR)=3.061      E(VDW )=18.581     E(CDIH)=11.168     E(NOE )=58.851     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.440    grad(E)=0.375      E(BOND)=3.770      E(ANGL)=18.867     |
 | E(IMPR)=3.083      E(VDW )=18.636     E(CDIH)=11.242     E(NOE )=58.843     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.356    grad(E)=0.356      E(BOND)=3.731      E(ANGL)=18.766     |
 | E(IMPR)=3.098      E(VDW )=18.630     E(CDIH)=11.313     E(NOE )=58.818     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.251    grad(E)=0.278      E(BOND)=3.814      E(ANGL)=18.751     |
 | E(IMPR)=3.115      E(VDW )=18.500     E(CDIH)=11.280     E(NOE )=58.791     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.141    grad(E)=0.321      E(BOND)=3.851      E(ANGL)=18.854     |
 | E(IMPR)=3.130      E(VDW )=18.497     E(CDIH)=11.281     E(NOE )=58.528     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.042    grad(E)=0.477      E(BOND)=3.895      E(ANGL)=18.982     |
 | E(IMPR)=3.236      E(VDW )=18.646     E(CDIH)=11.300     E(NOE )=57.982     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.947    grad(E)=0.294      E(BOND)=3.815      E(ANGL)=19.145     |
 | E(IMPR)=3.253      E(VDW )=18.471     E(CDIH)=11.275     E(NOE )=57.988     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.859    grad(E)=0.354      E(BOND)=3.734      E(ANGL)=19.050     |
 | E(IMPR)=3.275      E(VDW )=18.407     E(CDIH)=11.248     E(NOE )=58.145     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.771    grad(E)=0.368      E(BOND)=3.793      E(ANGL)=18.925     |
 | E(IMPR)=3.304      E(VDW )=18.620     E(CDIH)=11.258     E(NOE )=57.870     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.679    grad(E)=0.262      E(BOND)=3.796      E(ANGL)=18.887     |
 | E(IMPR)=3.332      E(VDW )=18.681     E(CDIH)=11.245     E(NOE )=57.739     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.578    grad(E)=0.308      E(BOND)=3.790      E(ANGL)=18.934     |
 | E(IMPR)=3.288      E(VDW )=18.529     E(CDIH)=11.122     E(NOE )=57.914     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.483    grad(E)=0.293      E(BOND)=3.707      E(ANGL)=19.088     |
 | E(IMPR)=3.307      E(VDW )=18.479     E(CDIH)=10.987     E(NOE )=57.915     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.401    grad(E)=0.302      E(BOND)=3.682      E(ANGL)=19.172     |
 | E(IMPR)=3.323      E(VDW )=18.576     E(CDIH)=10.955     E(NOE )=57.693     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.308    grad(E)=0.262      E(BOND)=3.675      E(ANGL)=19.147     |
 | E(IMPR)=3.322      E(VDW )=18.580     E(CDIH)=10.885     E(NOE )=57.699     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.219    grad(E)=0.341      E(BOND)=3.684      E(ANGL)=18.943     |
 | E(IMPR)=3.365      E(VDW )=18.517     E(CDIH)=10.912     E(NOE )=57.798     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.117    grad(E)=0.290      E(BOND)=3.753      E(ANGL)=18.812     |
 | E(IMPR)=3.341      E(VDW )=18.525     E(CDIH)=11.030     E(NOE )=57.656     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.096 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.096  E(NOE)=  42.318

 NOEPRI: RMS diff. =   0.084,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.084,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.843608E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.354  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.711
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.232  Energy=    0.034 C=    1.000 Equil=  -31.762 Delta=  -10.530
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.747
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.74661     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.371449E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.499
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.499019     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.392
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.391649     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_62.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_62.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    63.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  157556199.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.02617      0.22051     -0.05886
         ang. mom. [amu A/ps]  : -17683.45764  16823.32729-108900.30480
         kin. ener. [Kcal/mol] :      1.69647
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1553.812        E(kin)=774.283       temperature=965.643    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1938.221        E(kin)=804.101       temperature=1002.831   |
 | Etotal =1134.119   grad(E)=57.514     E(BOND)=213.804    E(ANGL)=396.855    |
 | E(IMPR)=72.675     E(VDW )=11.219     E(CDIH)=145.102    E(NOE )=294.463    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1860.640        E(kin)=826.457       temperature=1030.711   |
 | Etotal =1034.183   grad(E)=56.378     E(BOND)=222.764    E(ANGL)=332.578    |
 | E(IMPR)=75.607     E(VDW )=14.652     E(CDIH)=105.439    E(NOE )=283.144    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1839.831        E(kin)=756.867       temperature=943.922    |
 | Etotal =1082.964   grad(E)=56.842     E(BOND)=221.058    E(ANGL)=401.862    |
 | E(IMPR)=91.126     E(VDW )=17.077     E(CDIH)=96.019     E(NOE )=255.823    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1810.913        E(kin)=814.509       temperature=1015.811   |
 | Etotal =996.404    grad(E)=55.332     E(BOND)=185.852    E(ANGL)=381.062    |
 | E(IMPR)=90.283     E(VDW )=22.547     E(CDIH)=87.568     E(NOE )=229.092    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1765.277        E(kin)=806.431       temperature=1005.736   |
 | Etotal =958.846    grad(E)=54.173     E(BOND)=207.978    E(ANGL)=362.626    |
 | E(IMPR)=99.598     E(VDW )=21.767     E(CDIH)=85.210     E(NOE )=181.666    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1702.819        E(kin)=828.636       temperature=1033.429   |
 | Etotal =874.183    grad(E)=52.650     E(BOND)=179.046    E(ANGL)=310.314    |
 | E(IMPR)=74.399     E(VDW )=22.833     E(CDIH)=110.000    E(NOE )=177.592    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1726.063        E(kin)=811.645       temperature=1012.238   |
 | Etotal =914.418    grad(E)=53.845     E(BOND)=195.781    E(ANGL)=317.038    |
 | E(IMPR)=84.223     E(VDW )=26.008     E(CDIH)=113.350    E(NOE )=178.018    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1746.233        E(kin)=739.353       temperature=922.081    |
 | Etotal =1006.880   grad(E)=55.500     E(BOND)=205.060    E(ANGL)=394.631    |
 | E(IMPR)=91.401     E(VDW )=28.345     E(CDIH)=104.082    E(NOE )=183.361    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1773.809        E(kin)=815.929       temperature=1017.582   |
 | Etotal =957.880    grad(E)=52.605     E(BOND)=164.206    E(ANGL)=371.344    |
 | E(IMPR)=81.465     E(VDW )=35.340     E(CDIH)=124.514    E(NOE )=181.012    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1710.641        E(kin)=841.897       temperature=1049.967   |
 | Etotal =868.744    grad(E)=51.445     E(BOND)=173.879    E(ANGL)=312.218    |
 | E(IMPR)=118.075    E(VDW )=35.707     E(CDIH)=103.556    E(NOE )=125.310    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1712.646        E(kin)=775.592       temperature=967.276    |
 | Etotal =937.054    grad(E)=52.805     E(BOND)=192.349    E(ANGL)=381.852    |
 | E(IMPR)=95.368     E(VDW )=35.437     E(CDIH)=100.698    E(NOE )=131.351    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1657.081        E(kin)=848.030       temperature=1057.617   |
 | Etotal =809.050    grad(E)=51.607     E(BOND)=177.523    E(ANGL)=322.612    |
 | E(IMPR)=77.694     E(VDW )=34.494     E(CDIH)=86.459     E(NOE )=110.268    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1625.887        E(kin)=780.954       temperature=973.963    |
 | Etotal =844.933    grad(E)=54.606     E(BOND)=178.320    E(ANGL)=350.426    |
 | E(IMPR)=85.880     E(VDW )=28.946     E(CDIH)=76.233     E(NOE )=125.129    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1589.179        E(kin)=797.942       temperature=995.149    |
 | Etotal =791.237    grad(E)=52.304     E(BOND)=175.295    E(ANGL)=328.289    |
 | E(IMPR)=64.569     E(VDW )=21.576     E(CDIH)=75.721     E(NOE )=125.787    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1554.676        E(kin)=785.803       temperature=980.010    |
 | Etotal =768.873    grad(E)=51.033     E(BOND)=184.138    E(ANGL)=305.232    |
 | E(IMPR)=69.488     E(VDW )=16.843     E(CDIH)=69.101     E(NOE )=124.071    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1584.472        E(kin)=777.030       temperature=969.069    |
 | Etotal =807.442    grad(E)=51.168     E(BOND)=196.245    E(ANGL)=311.074    |
 | E(IMPR)=71.019     E(VDW )=14.981     E(CDIH)=85.147     E(NOE )=128.975    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1634.392        E(kin)=813.501       temperature=1014.554   |
 | Etotal =820.891    grad(E)=50.716     E(BOND)=167.631    E(ANGL)=332.615    |
 | E(IMPR)=81.374     E(VDW )=14.755     E(CDIH)=101.346    E(NOE )=123.170    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1600.172        E(kin)=754.119       temperature=940.496    |
 | Etotal =846.053    grad(E)=53.856     E(BOND)=179.370    E(ANGL)=376.489    |
 | E(IMPR)=68.340     E(VDW )=12.714     E(CDIH)=88.883     E(NOE )=120.257    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1629.470        E(kin)=819.151       temperature=1021.599   |
 | Etotal =810.319    grad(E)=52.651     E(BOND)=189.642    E(ANGL)=308.001    |
 | E(IMPR)=86.380     E(VDW )=12.944     E(CDIH)=91.588     E(NOE )=121.764    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1639.105        E(kin)=790.423       temperature=985.772    |
 | Etotal =848.682    grad(E)=53.064     E(BOND)=188.429    E(ANGL)=338.962    |
 | E(IMPR)=85.742     E(VDW )=14.655     E(CDIH)=111.460    E(NOE )=109.435    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1651.382        E(kin)=793.940       temperature=990.158    |
 | Etotal =857.442    grad(E)=54.649     E(BOND)=213.697    E(ANGL)=370.500    |
 | E(IMPR)=87.230     E(VDW )=16.197     E(CDIH)=108.811    E(NOE )=61.006     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1545.607        E(kin)=827.957       temperature=1032.582   |
 | Etotal =717.650    grad(E)=52.403     E(BOND)=175.363    E(ANGL)=344.187    |
 | E(IMPR)=80.477     E(VDW )=18.683     E(CDIH)=80.559     E(NOE )=18.380     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1520.456        E(kin)=772.336       temperature=963.215    |
 | Etotal =748.120    grad(E)=54.085     E(BOND)=192.091    E(ANGL)=339.974    |
 | E(IMPR)=91.975     E(VDW )=19.422     E(CDIH)=66.805     E(NOE )=37.855     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1541.057        E(kin)=805.423       temperature=1004.478   |
 | Etotal =735.635    grad(E)=52.629     E(BOND)=199.915    E(ANGL)=350.218    |
 | E(IMPR)=83.409     E(VDW )=20.108     E(CDIH)=52.840     E(NOE )=29.145     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1536.939        E(kin)=815.147       temperature=1016.607   |
 | Etotal =721.791    grad(E)=53.661     E(BOND)=200.122    E(ANGL)=330.937    |
 | E(IMPR)=89.959     E(VDW )=24.926     E(CDIH)=43.166     E(NOE )=32.681     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1522.756        E(kin)=788.203       temperature=983.003    |
 | Etotal =734.553    grad(E)=54.957     E(BOND)=201.646    E(ANGL)=359.022    |
 | E(IMPR)=78.254     E(VDW )=28.975     E(CDIH)=48.620     E(NOE )=18.036     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1566.432        E(kin)=814.200       temperature=1015.426   |
 | Etotal =752.232    grad(E)=54.604     E(BOND)=188.832    E(ANGL)=381.750    |
 | E(IMPR)=76.946     E(VDW )=32.456     E(CDIH)=43.256     E(NOE )=28.991     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1539.294        E(kin)=836.468       temperature=1043.196   |
 | Etotal =702.827    grad(E)=51.419     E(BOND)=188.003    E(ANGL)=343.761    |
 | E(IMPR)=85.885     E(VDW )=30.774     E(CDIH)=28.129     E(NOE )=26.274     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1497.527        E(kin)=815.677       temperature=1017.267   |
 | Etotal =681.850    grad(E)=52.702     E(BOND)=198.731    E(ANGL)=318.287    |
 | E(IMPR)=72.394     E(VDW )=28.707     E(CDIH)=36.739     E(NOE )=26.992     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1535.750        E(kin)=777.967       temperature=970.237    |
 | Etotal =757.783    grad(E)=55.731     E(BOND)=195.033    E(ANGL)=372.508    |
 | E(IMPR)=88.058     E(VDW )=28.904     E(CDIH)=42.641     E(NOE )=30.638     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1522.979        E(kin)=806.843       temperature=1006.250   |
 | Etotal =716.136    grad(E)=52.399     E(BOND)=179.868    E(ANGL)=351.466    |
 | E(IMPR)=77.557     E(VDW )=29.074     E(CDIH)=47.536     E(NOE )=30.636     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1529.473        E(kin)=790.023       temperature=985.273    |
 | Etotal =739.450    grad(E)=52.660     E(BOND)=182.256    E(ANGL)=370.023    |
 | E(IMPR)=85.452     E(VDW )=31.006     E(CDIH)=49.630     E(NOE )=21.082     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1564.314        E(kin)=803.865       temperature=1002.536   |
 | Etotal =760.449    grad(E)=53.450     E(BOND)=200.704    E(ANGL)=338.073    |
 | E(IMPR)=95.834     E(VDW )=32.580     E(CDIH)=62.670     E(NOE )=30.588     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1643.650        E(kin)=835.814       temperature=1042.382   |
 | Etotal =807.835    grad(E)=53.845     E(BOND)=218.065    E(ANGL)=379.066    |
 | E(IMPR)=87.051     E(VDW )=38.885     E(CDIH)=62.012     E(NOE )=22.757     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1585.498        E(kin)=806.839       temperature=1006.245   |
 | Etotal =778.659    grad(E)=54.608     E(BOND)=212.006    E(ANGL)=379.216    |
 | E(IMPR)=71.736     E(VDW )=41.324     E(CDIH)=49.872     E(NOE )=24.506     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1596.706        E(kin)=889.082       temperature=1108.813   |
 | Etotal =707.624    grad(E)=51.561     E(BOND)=156.659    E(ANGL)=347.962    |
 | E(IMPR)=73.042     E(VDW )=42.524     E(CDIH)=51.959     E(NOE )=35.478     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1589.709        E(kin)=743.682       temperature=927.479    |
 | Etotal =846.027    grad(E)=55.083     E(BOND)=253.732    E(ANGL)=372.685    |
 | E(IMPR)=95.343     E(VDW )=42.795     E(CDIH)=53.741     E(NOE )=27.730     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1615.633        E(kin)=818.678       temperature=1021.010   |
 | Etotal =796.955    grad(E)=55.302     E(BOND)=209.401    E(ANGL)=368.249    |
 | E(IMPR)=104.454    E(VDW )=45.010     E(CDIH)=42.012     E(NOE )=27.829     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1614.905        E(kin)=789.034       temperature=984.040    |
 | Etotal =825.870    grad(E)=57.745     E(BOND)=230.700    E(ANGL)=398.456    |
 | E(IMPR)=90.430     E(VDW )=50.229     E(CDIH)=41.610     E(NOE )=14.445     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1591.773        E(kin)=831.320       temperature=1036.776   |
 | Etotal =760.453    grad(E)=53.780     E(BOND)=206.073    E(ANGL)=366.342    |
 | E(IMPR)=57.561     E(VDW )=50.912     E(CDIH)=48.889     E(NOE )=30.676     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1651.796        E(kin)=798.204       temperature=995.476    |
 | Etotal =853.592    grad(E)=56.698     E(BOND)=212.104    E(ANGL)=422.532    |
 | E(IMPR)=88.761     E(VDW )=50.537     E(CDIH)=58.416     E(NOE )=21.242     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1617.261        E(kin)=789.080       temperature=984.097    |
 | Etotal =828.181    grad(E)=56.229     E(BOND)=227.685    E(ANGL)=372.288    |
 | E(IMPR)=113.083    E(VDW )=50.827     E(CDIH)=44.938     E(NOE )=19.360     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1608.556        E(kin)=776.397       temperature=968.280    |
 | Etotal =832.159    grad(E)=54.983     E(BOND)=214.451    E(ANGL)=386.296    |
 | E(IMPR)=111.196    E(VDW )=49.502     E(CDIH)=43.938     E(NOE )=26.777     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1601.546        E(kin)=840.697       temperature=1048.471   |
 | Etotal =760.849    grad(E)=55.755     E(BOND)=216.919    E(ANGL)=345.865    |
 | E(IMPR)=71.860     E(VDW )=43.937     E(CDIH)=49.809     E(NOE )=32.460     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1590.647        E(kin)=753.054       temperature=939.167    |
 | Etotal =837.593    grad(E)=59.012     E(BOND)=238.479    E(ANGL)=378.826    |
 | E(IMPR)=110.763    E(VDW )=40.935     E(CDIH)=44.740     E(NOE )=23.850     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1591.545        E(kin)=761.365       temperature=949.532    |
 | Etotal =830.180    grad(E)=58.929     E(BOND)=262.770    E(ANGL)=389.399    |
 | E(IMPR)=76.891     E(VDW )=35.641     E(CDIH)=48.219     E(NOE )=17.259     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1587.760        E(kin)=791.275       temperature=986.834    |
 | Etotal =796.485    grad(E)=56.620     E(BOND)=229.685    E(ANGL)=381.728    |
 | E(IMPR)=89.755     E(VDW )=35.490     E(CDIH)=39.884     E(NOE )=19.943     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1563.098        E(kin)=787.656       temperature=982.321    |
 | Etotal =775.442    grad(E)=55.600     E(BOND)=220.948    E(ANGL)=363.984    |
 | E(IMPR)=105.712    E(VDW )=34.056     E(CDIH)=36.772     E(NOE )=13.971     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1591.279        E(kin)=801.531       temperature=999.625    |
 | Etotal =789.749    grad(E)=56.177     E(BOND)=214.959    E(ANGL)=385.403    |
 | E(IMPR)=97.967     E(VDW )=34.079     E(CDIH)=37.031     E(NOE )=20.309     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1631.238        E(kin)=803.125       temperature=1001.613   |
 | Etotal =828.113    grad(E)=56.012     E(BOND)=211.517    E(ANGL)=408.709    |
 | E(IMPR)=94.892     E(VDW )=32.183     E(CDIH)=45.040     E(NOE )=35.772     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1609.982        E(kin)=775.520       temperature=967.186    |
 | Etotal =834.462    grad(E)=59.503     E(BOND)=233.359    E(ANGL)=393.305    |
 | E(IMPR)=109.334    E(VDW )=31.778     E(CDIH)=41.503     E(NOE )=25.183     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1643.459        E(kin)=810.890       temperature=1011.298   |
 | Etotal =832.568    grad(E)=57.579     E(BOND)=224.129    E(ANGL)=420.394    |
 | E(IMPR)=86.514     E(VDW )=27.658     E(CDIH)=38.903     E(NOE )=34.970     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1616.777        E(kin)=821.043       temperature=1023.960   |
 | Etotal =795.734    grad(E)=56.997     E(BOND)=215.818    E(ANGL)=390.789    |
 | E(IMPR)=100.793    E(VDW )=23.254     E(CDIH)=44.143     E(NOE )=20.938     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1587.837        E(kin)=757.723       temperature=944.990    |
 | Etotal =830.114    grad(E)=59.589     E(BOND)=257.607    E(ANGL)=411.349    |
 | E(IMPR)=68.233     E(VDW )=22.394     E(CDIH)=47.150     E(NOE )=23.381     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1586.572        E(kin)=796.510       temperature=993.364    |
 | Etotal =790.062    grad(E)=57.071     E(BOND)=229.206    E(ANGL)=370.001    |
 | E(IMPR)=100.491    E(VDW )=21.578     E(CDIH)=38.962     E(NOE )=29.823     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1555.056        E(kin)=778.231       temperature=970.567    |
 | Etotal =776.825    grad(E)=56.635     E(BOND)=192.375    E(ANGL)=386.557    |
 | E(IMPR)=95.619     E(VDW )=20.334     E(CDIH)=45.130     E(NOE )=36.810     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1578.069        E(kin)=829.866       temperature=1034.963   |
 | Etotal =748.202    grad(E)=58.716     E(BOND)=221.171    E(ANGL)=361.019    |
 | E(IMPR)=92.538     E(VDW )=20.158     E(CDIH)=43.211     E(NOE )=10.105     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1575.973        E(kin)=776.648       temperature=968.593    |
 | Etotal =799.325    grad(E)=58.448     E(BOND)=202.120    E(ANGL)=417.932    |
 | E(IMPR)=96.641     E(VDW )=21.344     E(CDIH)=50.990     E(NOE )=10.298     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1601.211        E(kin)=804.352       temperature=1003.143   |
 | Etotal =796.859    grad(E)=58.878     E(BOND)=229.472    E(ANGL)=375.719    |
 | E(IMPR)=90.681     E(VDW )=21.776     E(CDIH)=39.729     E(NOE )=39.483     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1597.007        E(kin)=744.602       temperature=928.627    |
 | Etotal =852.405    grad(E)=62.758     E(BOND)=268.695    E(ANGL)=411.712    |
 | E(IMPR)=84.644     E(VDW )=22.616     E(CDIH)=44.950     E(NOE )=19.787     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1547.979        E(kin)=815.622       temperature=1017.199   |
 | Etotal =732.356    grad(E)=58.485     E(BOND)=237.366    E(ANGL)=312.198    |
 | E(IMPR)=76.731     E(VDW )=22.404     E(CDIH)=55.284     E(NOE )=28.373     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1569.847        E(kin)=812.835       temperature=1013.723   |
 | Etotal =757.012    grad(E)=60.275     E(BOND)=234.549    E(ANGL)=341.673    |
 | E(IMPR)=83.644     E(VDW )=20.823     E(CDIH)=53.116     E(NOE )=23.207     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1604.165        E(kin)=768.992       temperature=959.044    |
 | Etotal =835.173    grad(E)=62.239     E(BOND)=255.597    E(ANGL)=389.470    |
 | E(IMPR)=104.654    E(VDW )=21.006     E(CDIH)=49.599     E(NOE )=14.848     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1618.823        E(kin)=799.128       temperature=996.629    |
 | Etotal =819.695    grad(E)=61.745     E(BOND)=224.946    E(ANGL)=410.290    |
 | E(IMPR)=82.679     E(VDW )=19.903     E(CDIH)=58.207     E(NOE )=23.670     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1618.327        E(kin)=805.625       temperature=1004.731   |
 | Etotal =812.702    grad(E)=61.905     E(BOND)=244.616    E(ANGL)=358.479    |
 | E(IMPR)=84.901     E(VDW )=18.161     E(CDIH)=59.019     E(NOE )=47.527     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1573.445        E(kin)=834.910       temperature=1041.254   |
 | Etotal =738.535    grad(E)=59.380     E(BOND)=253.802    E(ANGL)=328.067    |
 | E(IMPR)=61.342     E(VDW )=17.236     E(CDIH)=59.024     E(NOE )=19.065     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1568.539        E(kin)=758.310       temperature=945.723    |
 | Etotal =810.229    grad(E)=59.266     E(BOND)=239.344    E(ANGL)=385.743    |
 | E(IMPR)=89.540     E(VDW )=17.209     E(CDIH)=62.286     E(NOE )=16.107     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1592.548        E(kin)=818.134       temperature=1020.331   |
 | Etotal =774.414    grad(E)=59.198     E(BOND)=242.011    E(ANGL)=345.199    |
 | E(IMPR)=83.915     E(VDW )=15.335     E(CDIH)=59.603     E(NOE )=28.352     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1615.716        E(kin)=782.725       temperature=976.171    |
 | Etotal =832.991    grad(E)=62.386     E(BOND)=263.538    E(ANGL)=375.125    |
 | E(IMPR)=105.622    E(VDW )=16.239     E(CDIH)=54.559     E(NOE )=17.908     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1595.232        E(kin)=790.566       temperature=985.951    |
 | Etotal =804.665    grad(E)=61.418     E(BOND)=256.660    E(ANGL)=378.177    |
 | E(IMPR)=83.831     E(VDW )=16.988     E(CDIH)=47.677     E(NOE )=21.331     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1569.287        E(kin)=857.033       temperature=1068.845   |
 | Etotal =712.254    grad(E)=58.281     E(BOND)=228.298    E(ANGL)=352.111    |
 | E(IMPR)=62.111     E(VDW )=18.732     E(CDIH)=34.393     E(NOE )=16.610     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1551.224        E(kin)=796.769       temperature=993.686    |
 | Etotal =754.455    grad(E)=59.056     E(BOND)=220.545    E(ANGL)=377.529    |
 | E(IMPR)=86.053     E(VDW )=19.938     E(CDIH)=31.884     E(NOE )=18.507     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1579.749        E(kin)=795.438       temperature=992.026    |
 | Etotal =784.311    grad(E)=62.144     E(BOND)=219.233    E(ANGL)=415.789    |
 | E(IMPR)=75.433     E(VDW )=19.876     E(CDIH)=34.880     E(NOE )=19.100     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1533.473        E(kin)=811.771       temperature=1012.397   |
 | Etotal =721.702    grad(E)=63.327     E(BOND)=253.155    E(ANGL)=331.451    |
 | E(IMPR)=77.248     E(VDW )=18.345     E(CDIH)=27.070     E(NOE )=14.432     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1539.017        E(kin)=795.369       temperature=991.940    |
 | Etotal =743.648    grad(E)=57.285     E(BOND)=202.053    E(ANGL)=374.892    |
 | E(IMPR)=94.048     E(VDW )=19.402     E(CDIH)=39.801     E(NOE )=13.452     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1570.153        E(kin)=831.879       temperature=1037.473   |
 | Etotal =738.274    grad(E)=58.553     E(BOND)=235.324    E(ANGL)=355.178    |
 | E(IMPR)=71.124     E(VDW )=23.853     E(CDIH)=38.695     E(NOE )=14.100     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1602.969        E(kin)=806.405       temperature=1005.704   |
 | Etotal =796.564    grad(E)=60.481     E(BOND)=239.080    E(ANGL)=399.821    |
 | E(IMPR)=78.690     E(VDW )=24.230     E(CDIH)=30.436     E(NOE )=24.306     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1598.600        E(kin)=813.532       temperature=1014.592   |
 | Etotal =785.068    grad(E)=59.088     E(BOND)=247.857    E(ANGL)=381.614    |
 | E(IMPR)=69.747     E(VDW )=24.089     E(CDIH)=28.146     E(NOE )=33.614     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1615.045        E(kin)=788.359       temperature=983.198    |
 | Etotal =826.686    grad(E)=61.370     E(BOND)=264.092    E(ANGL)=395.249    |
 | E(IMPR)=88.796     E(VDW )=24.684     E(CDIH)=32.585     E(NOE )=21.281     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1616.066        E(kin)=790.971       temperature=986.456    |
 | Etotal =825.094    grad(E)=62.528     E(BOND)=269.169    E(ANGL)=396.445    |
 | E(IMPR)=79.839     E(VDW )=24.563     E(CDIH)=35.390     E(NOE )=19.689     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1576.981        E(kin)=828.691       temperature=1033.497   |
 | Etotal =748.291    grad(E)=58.850     E(BOND)=246.081    E(ANGL)=338.190    |
 | E(IMPR)=68.093     E(VDW )=22.296     E(CDIH)=38.495     E(NOE )=35.136     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1576.339        E(kin)=782.283       temperature=975.621    |
 | Etotal =794.056    grad(E)=62.272     E(BOND)=240.242    E(ANGL)=375.395    |
 | E(IMPR)=102.827    E(VDW )=20.867     E(CDIH)=33.821     E(NOE )=20.904     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1576.721        E(kin)=757.773       temperature=945.052    |
 | Etotal =818.948    grad(E)=59.859     E(BOND)=231.095    E(ANGL)=402.748    |
 | E(IMPR)=92.026     E(VDW )=22.065     E(CDIH)=53.129     E(NOE )=17.886     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1624.015        E(kin)=787.148       temperature=981.688    |
 | Etotal =836.867    grad(E)=59.551     E(BOND)=214.862    E(ANGL)=458.790    |
 | E(IMPR)=73.764     E(VDW )=23.770     E(CDIH)=56.005     E(NOE )=9.677      |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1621.520        E(kin)=797.037       temperature=994.020    |
 | Etotal =824.483    grad(E)=60.851     E(BOND)=277.446    E(ANGL)=370.095    |
 | E(IMPR)=85.397     E(VDW )=25.207     E(CDIH)=36.792     E(NOE )=29.546     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1647.016        E(kin)=789.405       temperature=984.502    |
 | Etotal =857.611    grad(E)=62.098     E(BOND)=243.635    E(ANGL)=403.235    |
 | E(IMPR)=106.559    E(VDW )=25.154     E(CDIH)=41.228     E(NOE )=37.800     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1643.347        E(kin)=783.670       temperature=977.350    |
 | Etotal =859.677    grad(E)=66.457     E(BOND)=279.151    E(ANGL)=399.715    |
 | E(IMPR)=72.213     E(VDW )=27.342     E(CDIH)=47.832     E(NOE )=33.423     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1670.272        E(kin)=794.203       temperature=990.486    |
 | Etotal =876.069    grad(E)=63.290     E(BOND)=263.986    E(ANGL)=396.967    |
 | E(IMPR)=97.087     E(VDW )=27.226     E(CDIH)=51.612     E(NOE )=39.191     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1608.622        E(kin)=837.084       temperature=1043.965   |
 | Etotal =771.538    grad(E)=59.254     E(BOND)=248.266    E(ANGL)=350.626    |
 | E(IMPR)=82.723     E(VDW )=26.057     E(CDIH)=44.828     E(NOE )=19.038     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1631.204        E(kin)=834.933       temperature=1041.282   |
 | Etotal =796.272    grad(E)=61.149     E(BOND)=248.647    E(ANGL)=363.747    |
 | E(IMPR)=83.555     E(VDW )=24.841     E(CDIH)=50.142     E(NOE )=25.339     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1627.584        E(kin)=796.575       temperature=993.444    |
 | Etotal =831.009    grad(E)=62.447     E(BOND)=245.097    E(ANGL)=385.628    |
 | E(IMPR)=97.721     E(VDW )=27.523     E(CDIH)=54.719     E(NOE )=20.322     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1622.229        E(kin)=831.159       temperature=1036.575   |
 | Etotal =791.070    grad(E)=58.988     E(BOND)=223.154    E(ANGL)=376.311    |
 | E(IMPR)=87.409     E(VDW )=27.566     E(CDIH)=50.359     E(NOE )=26.270     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1610.346        E(kin)=796.775       temperature=993.694    |
 | Etotal =813.571    grad(E)=62.581     E(BOND)=276.756    E(ANGL)=369.464    |
 | E(IMPR)=61.107     E(VDW )=25.528     E(CDIH)=47.412     E(NOE )=33.303     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1637.226        E(kin)=823.244       temperature=1026.704   |
 | Etotal =813.982    grad(E)=65.721     E(BOND)=278.603    E(ANGL)=358.470    |
 | E(IMPR)=72.432     E(VDW )=24.335     E(CDIH)=49.159     E(NOE )=30.983     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1596.072        E(kin)=808.007       temperature=1007.701   |
 | Etotal =788.065    grad(E)=62.913     E(BOND)=251.339    E(ANGL)=356.055    |
 | E(IMPR)=69.960     E(VDW )=23.879     E(CDIH)=54.083     E(NOE )=32.749     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1639.608        E(kin)=792.646       temperature=988.544    |
 | Etotal =846.962    grad(E)=64.371     E(BOND)=282.468    E(ANGL)=371.056    |
 | E(IMPR)=94.010     E(VDW )=23.616     E(CDIH)=58.071     E(NOE )=17.741     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1638.917        E(kin)=786.616       temperature=981.024    |
 | Etotal =852.301    grad(E)=65.514     E(BOND)=285.977    E(ANGL)=382.783    |
 | E(IMPR)=76.495     E(VDW )=23.348     E(CDIH)=63.508     E(NOE )=20.190     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1611.784        E(kin)=879.317       temperature=1096.636   |
 | Etotal =732.467    grad(E)=59.662     E(BOND)=217.085    E(ANGL)=333.306    |
 | E(IMPR)=70.410     E(VDW )=20.800     E(CDIH)=68.597     E(NOE )=22.268     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1592.555        E(kin)=780.569       temperature=973.483    |
 | Etotal =811.986    grad(E)=62.593     E(BOND)=238.181    E(ANGL)=389.141    |
 | E(IMPR)=94.234     E(VDW )=20.048     E(CDIH)=59.193     E(NOE )=11.188     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1597.963        E(kin)=876.135       temperature=1092.667   |
 | Etotal =721.829    grad(E)=61.023     E(BOND)=211.369    E(ANGL)=322.718    |
 | E(IMPR)=81.389     E(VDW )=20.113     E(CDIH)=54.936     E(NOE )=31.304     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1627.439        E(kin)=787.025       temperature=981.534    |
 | Etotal =840.413    grad(E)=63.604     E(BOND)=256.105    E(ANGL)=413.374    |
 | E(IMPR)=68.803     E(VDW )=22.808     E(CDIH)=56.621     E(NOE )=22.701     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1627.112        E(kin)=816.229       temperature=1017.956   |
 | Etotal =810.883    grad(E)=65.436     E(BOND)=250.759    E(ANGL)=399.056    |
 | E(IMPR)=73.219     E(VDW )=26.515     E(CDIH)=50.171     E(NOE )=11.163     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1614.186        E(kin)=777.379       temperature=969.504    |
 | Etotal =836.807    grad(E)=66.021     E(BOND)=294.671    E(ANGL)=368.688    |
 | E(IMPR)=63.680     E(VDW )=30.441     E(CDIH)=52.321     E(NOE )=27.007     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1649.567        E(kin)=806.468       temperature=1005.782   |
 | Etotal =843.099    grad(E)=64.149     E(BOND)=244.145    E(ANGL)=384.308    |
 | E(IMPR)=77.895     E(VDW )=32.596     E(CDIH)=69.344     E(NOE )=34.810     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1652.576        E(kin)=808.654       temperature=1008.508   |
 | Etotal =843.923    grad(E)=68.175     E(BOND)=296.938    E(ANGL)=349.463    |
 | E(IMPR)=71.109     E(VDW )=33.495     E(CDIH)=67.089     E(NOE )=25.829     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1604.923        E(kin)=834.718       temperature=1041.015   |
 | Etotal =770.205    grad(E)=65.228     E(BOND)=249.315    E(ANGL)=349.907    |
 | E(IMPR)=71.642     E(VDW )=28.958     E(CDIH)=57.366     E(NOE )=13.018     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1594.075        E(kin)=774.790       temperature=966.275    |
 | Etotal =819.285    grad(E)=65.278     E(BOND)=280.079    E(ANGL)=363.254    |
 | E(IMPR)=69.557     E(VDW )=26.900     E(CDIH)=66.403     E(NOE )=13.092     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1592.885        E(kin)=795.397       temperature=991.975    |
 | Etotal =797.489    grad(E)=65.414     E(BOND)=261.436    E(ANGL)=343.060    |
 | E(IMPR)=94.891     E(VDW )=25.606     E(CDIH)=59.943     E(NOE )=12.553     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1620.034        E(kin)=798.367       temperature=995.679    |
 | Etotal =821.667    grad(E)=64.562     E(BOND)=256.902    E(ANGL)=373.643    |
 | E(IMPR)=83.962     E(VDW )=27.116     E(CDIH)=60.762     E(NOE )=19.283     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1610.492        E(kin)=783.920       temperature=977.661    |
 | Etotal =826.572    grad(E)=66.898     E(BOND)=276.651    E(ANGL)=377.602    |
 | E(IMPR)=62.171     E(VDW )=28.781     E(CDIH)=58.959     E(NOE )=22.409     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1655.372        E(kin)=756.146       temperature=943.023    |
 | Etotal =899.226    grad(E)=68.940     E(BOND)=289.709    E(ANGL)=424.138    |
 | E(IMPR)=79.556     E(VDW )=31.329     E(CDIH)=57.442     E(NOE )=17.052     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1658.378        E(kin)=781.136       temperature=974.189    |
 | Etotal =877.242    grad(E)=66.683     E(BOND)=283.662    E(ANGL)=394.525    |
 | E(IMPR)=83.885     E(VDW )=35.452     E(CDIH)=59.119     E(NOE )=20.599     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1644.373        E(kin)=784.607       temperature=978.519    |
 | Etotal =859.765    grad(E)=66.499     E(BOND)=263.901    E(ANGL)=404.081    |
 | E(IMPR)=93.502     E(VDW )=32.889     E(CDIH)=48.722     E(NOE )=16.671     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1618.512        E(kin)=807.030       temperature=1006.483   |
 | Etotal =811.482    grad(E)=64.486     E(BOND)=269.722    E(ANGL)=351.813    |
 | E(IMPR)=87.063     E(VDW )=31.416     E(CDIH)=52.563     E(NOE )=18.905     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1643.297        E(kin)=746.401       temperature=930.870    |
 | Etotal =896.896    grad(E)=68.728     E(BOND)=312.708    E(ANGL)=399.629    |
 | E(IMPR)=87.569     E(VDW )=31.243     E(CDIH)=49.178     E(NOE )=16.569     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1637.998        E(kin)=822.500       temperature=1025.777   |
 | Etotal =815.498    grad(E)=65.368     E(BOND)=290.298    E(ANGL)=353.990    |
 | E(IMPR)=74.617     E(VDW )=31.675     E(CDIH)=49.558     E(NOE )=15.359     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1648.301        E(kin)=753.668       temperature=939.933    |
 | Etotal =894.633    grad(E)=67.418     E(BOND)=276.216    E(ANGL)=406.549    |
 | E(IMPR)=100.504    E(VDW )=28.973     E(CDIH)=63.956     E(NOE )=18.434     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1643.407        E(kin)=802.106       temperature=1000.342   |
 | Etotal =841.301    grad(E)=63.760     E(BOND)=273.383    E(ANGL)=382.083    |
 | E(IMPR)=75.907     E(VDW )=25.348     E(CDIH)=59.317     E(NOE )=25.264     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1627.326        E(kin)=845.689       temperature=1054.696   |
 | Etotal =781.637    grad(E)=62.003     E(BOND)=228.587    E(ANGL)=376.059    |
 | E(IMPR)=77.901     E(VDW )=23.985     E(CDIH)=50.888     E(NOE )=24.218     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1630.578        E(kin)=851.797       temperature=1062.315   |
 | Etotal =778.780    grad(E)=66.824     E(BOND)=238.842    E(ANGL)=380.448    |
 | E(IMPR)=75.656     E(VDW )=20.512     E(CDIH)=42.547     E(NOE )=20.776     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1582.304        E(kin)=813.730       temperature=1014.839   |
 | Etotal =768.574    grad(E)=61.533     E(BOND)=227.487    E(ANGL)=380.065    |
 | E(IMPR)=67.972     E(VDW )=19.189     E(CDIH)=52.438     E(NOE )=21.422     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1610.927        E(kin)=822.626       temperature=1025.933   |
 | Etotal =788.302    grad(E)=65.605     E(BOND)=239.167    E(ANGL)=373.060    |
 | E(IMPR)=98.974     E(VDW )=17.887     E(CDIH)=45.668     E(NOE )=13.546     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1578.340        E(kin)=837.028       temperature=1043.895   |
 | Etotal =741.312    grad(E)=62.130     E(BOND)=263.187    E(ANGL)=324.571    |
 | E(IMPR)=78.465     E(VDW )=16.234     E(CDIH)=41.047     E(NOE )=17.808     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1588.791        E(kin)=758.222       temperature=945.613    |
 | Etotal =830.568    grad(E)=66.080     E(BOND)=278.470    E(ANGL)=405.638    |
 | E(IMPR)=63.773     E(VDW )=14.650     E(CDIH)=46.366     E(NOE )=21.671     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1577.009        E(kin)=795.052       temperature=991.545    |
 | Etotal =781.957    grad(E)=64.901     E(BOND)=258.836    E(ANGL)=368.698    |
 | E(IMPR)=72.863     E(VDW )=14.505     E(CDIH)=47.473     E(NOE )=19.582     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1576.673        E(kin)=828.331       temperature=1033.049   |
 | Etotal =748.342    grad(E)=66.139     E(BOND)=264.793    E(ANGL)=331.912    |
 | E(IMPR)=76.180     E(VDW )=16.965     E(CDIH)=43.827     E(NOE )=14.665     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1595.531        E(kin)=802.240       temperature=1000.510   |
 | Etotal =793.291    grad(E)=65.703     E(BOND)=263.283    E(ANGL)=378.793    |
 | E(IMPR)=73.006     E(VDW )=19.591     E(CDIH)=48.863     E(NOE )=9.754      |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1606.731        E(kin)=804.705       temperature=1003.584   |
 | Etotal =802.026    grad(E)=64.571     E(BOND)=272.450    E(ANGL)=344.685    |
 | E(IMPR)=101.714    E(VDW )=22.039     E(CDIH)=55.095     E(NOE )=6.043      |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1648.641        E(kin)=837.690       temperature=1044.721   |
 | Etotal =810.951    grad(E)=64.109     E(BOND)=240.329    E(ANGL)=397.889    |
 | E(IMPR)=76.879     E(VDW )=22.680     E(CDIH)=60.864     E(NOE )=12.311     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1647.405        E(kin)=811.932       temperature=1012.597   |
 | Etotal =835.473    grad(E)=65.638     E(BOND)=241.951    E(ANGL)=407.652    |
 | E(IMPR)=92.455     E(VDW )=22.383     E(CDIH)=60.097     E(NOE )=10.934     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1637.905        E(kin)=760.549       temperature=948.515    |
 | Etotal =877.356    grad(E)=67.556     E(BOND)=289.067    E(ANGL)=412.941    |
 | E(IMPR)=84.252     E(VDW )=22.295     E(CDIH)=47.736     E(NOE )=21.066     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1629.962        E(kin)=807.103       temperature=1006.575   |
 | Etotal =822.859    grad(E)=68.462     E(BOND)=266.154    E(ANGL)=392.821    |
 | E(IMPR)=90.891     E(VDW )=22.328     E(CDIH)=37.015     E(NOE )=13.650     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1628.314        E(kin)=811.235       temperature=1011.728   |
 | Etotal =817.078    grad(E)=64.383     E(BOND)=276.317    E(ANGL)=377.493    |
 | E(IMPR)=83.615     E(VDW )=21.997     E(CDIH)=43.717     E(NOE )=13.939     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1609.530        E(kin)=800.202       temperature=997.968    |
 | Etotal =809.328    grad(E)=67.402     E(BOND)=271.232    E(ANGL)=360.126    |
 | E(IMPR)=98.611     E(VDW )=20.501     E(CDIH)=36.281     E(NOE )=22.577     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1635.707        E(kin)=788.713       temperature=983.639    |
 | Etotal =846.994    grad(E)=67.804     E(BOND)=263.341    E(ANGL)=391.708    |
 | E(IMPR)=106.012    E(VDW )=19.435     E(CDIH)=35.782     E(NOE )=30.716     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1642.969        E(kin)=819.715       temperature=1022.303   |
 | Etotal =823.254    grad(E)=67.083     E(BOND)=262.296    E(ANGL)=367.476    |
 | E(IMPR)=99.039     E(VDW )=19.300     E(CDIH)=47.964     E(NOE )=27.179     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1632.124        E(kin)=800.673       temperature=998.556    |
 | Etotal =831.451    grad(E)=71.407     E(BOND)=312.131    E(ANGL)=369.018    |
 | E(IMPR)=65.543     E(VDW )=20.985     E(CDIH)=46.329     E(NOE )=17.444     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1615.487        E(kin)=802.518       temperature=1000.857   |
 | Etotal =812.969    grad(E)=69.229     E(BOND)=268.059    E(ANGL)=383.519    |
 | E(IMPR)=71.756     E(VDW )=21.434     E(CDIH)=40.893     E(NOE )=27.308     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1623.296        E(kin)=828.070       temperature=1032.723   |
 | Etotal =795.226    grad(E)=67.215     E(BOND)=258.801    E(ANGL)=367.900    |
 | E(IMPR)=78.588     E(VDW )=20.563     E(CDIH)=47.418     E(NOE )=21.955     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1623.753        E(kin)=812.786       temperature=1013.662   |
 | Etotal =810.967    grad(E)=70.010     E(BOND)=257.688    E(ANGL)=391.797    |
 | E(IMPR)=79.888     E(VDW )=20.695     E(CDIH)=49.385     E(NOE )=11.513     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1608.174        E(kin)=841.156       temperature=1049.043   |
 | Etotal =767.018    grad(E)=67.259     E(BOND)=275.749    E(ANGL)=337.421    |
 | E(IMPR)=79.738     E(VDW )=21.653     E(CDIH)=38.586     E(NOE )=13.869     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1593.156        E(kin)=773.241       temperature=964.344    |
 | Etotal =819.915    grad(E)=68.396     E(BOND)=284.861    E(ANGL)=383.261    |
 | E(IMPR)=84.528     E(VDW )=20.390     E(CDIH)=34.012     E(NOE )=12.863     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1595.517        E(kin)=790.485       temperature=985.849    |
 | Etotal =805.032    grad(E)=68.561     E(BOND)=299.532    E(ANGL)=368.835    |
 | E(IMPR)=76.482     E(VDW )=18.369     E(CDIH)=30.838     E(NOE )=10.977     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1579.463        E(kin)=793.193       temperature=989.226    |
 | Etotal =786.271    grad(E)=68.581     E(BOND)=266.783    E(ANGL)=390.259    |
 | E(IMPR)=62.068     E(VDW )=16.212     E(CDIH)=27.822     E(NOE )=23.127     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1588.394        E(kin)=811.096       temperature=1011.554   |
 | Etotal =777.298    grad(E)=68.466     E(BOND)=271.461    E(ANGL)=380.159    |
 | E(IMPR)=66.668     E(VDW )=14.726     E(CDIH)=27.002     E(NOE )=17.282     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1583.257        E(kin)=803.860       temperature=1002.529   |
 | Etotal =779.397    grad(E)=66.186     E(BOND)=262.752    E(ANGL)=364.781    |
 | E(IMPR)=77.783     E(VDW )=13.905     E(CDIH)=44.362     E(NOE )=15.814     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1612.845        E(kin)=779.367       temperature=971.983    |
 | Etotal =833.478    grad(E)=66.477     E(BOND)=274.313    E(ANGL)=359.964    |
 | E(IMPR)=104.784    E(VDW )=13.237     E(CDIH)=62.369     E(NOE )=18.810     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1623.011        E(kin)=799.390       temperature=996.955    |
 | Etotal =823.621    grad(E)=67.456     E(BOND)=283.439    E(ANGL)=363.951    |
 | E(IMPR)=89.955     E(VDW )=13.296     E(CDIH)=61.402     E(NOE )=11.578     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1602.609        E(kin)=781.508       temperature=974.653    |
 | Etotal =821.102    grad(E)=69.404     E(BOND)=283.904    E(ANGL)=376.229    |
 | E(IMPR)=86.461     E(VDW )=12.466     E(CDIH)=50.017     E(NOE )=12.025     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1603.136        E(kin)=813.475       temperature=1014.520   |
 | Etotal =789.661    grad(E)=65.545     E(BOND)=272.807    E(ANGL)=348.736    |
 | E(IMPR)=93.293     E(VDW )=13.181     E(CDIH)=45.799     E(NOE )=15.846     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1619.458        E(kin)=789.913       temperature=985.136    |
 | Etotal =829.545    grad(E)=68.482     E(BOND)=274.701    E(ANGL)=395.982    |
 | E(IMPR)=73.827     E(VDW )=15.233     E(CDIH)=46.219     E(NOE )=23.583     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1637.435        E(kin)=750.173       temperature=935.574    |
 | Etotal =887.262    grad(E)=71.636     E(BOND)=300.088    E(ANGL)=423.022    |
 | E(IMPR)=83.062     E(VDW )=16.197     E(CDIH)=48.054     E(NOE )=16.838     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1599.236        E(kin)=846.817       temperature=1056.103   |
 | Etotal =752.419    grad(E)=65.217     E(BOND)=252.301    E(ANGL)=324.545    |
 | E(IMPR)=75.957     E(VDW )=15.443     E(CDIH)=55.303     E(NOE )=28.871     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1627.831        E(kin)=795.681       temperature=992.329    |
 | Etotal =832.150    grad(E)=68.810     E(BOND)=280.460    E(ANGL)=387.093    |
 | E(IMPR)=86.523     E(VDW )=14.745     E(CDIH)=47.342     E(NOE )=15.988     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1606.445        E(kin)=838.640       temperature=1045.906   |
 | Etotal =767.805    grad(E)=65.989     E(BOND)=240.838    E(ANGL)=386.939    |
 | E(IMPR)=75.103     E(VDW )=14.342     E(CDIH)=43.787     E(NOE )=6.796      |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1580.451        E(kin)=807.959       temperature=1007.641   |
 | Etotal =772.492    grad(E)=66.377     E(BOND)=282.760    E(ANGL)=324.187    |
 | E(IMPR)=74.735     E(VDW )=13.328     E(CDIH)=52.167     E(NOE )=25.315     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1589.430        E(kin)=786.216       temperature=980.525    |
 | Etotal =803.214    grad(E)=64.397     E(BOND)=241.382    E(ANGL)=403.014    |
 | E(IMPR)=72.948     E(VDW )=14.423     E(CDIH)=46.233     E(NOE )=25.214     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1598.490        E(kin)=789.064       temperature=984.077    |
 | Etotal =809.426    grad(E)=68.485     E(BOND)=292.148    E(ANGL)=352.069    |
 | E(IMPR)=95.404     E(VDW )=13.770     E(CDIH)=39.291     E(NOE )=16.744     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1589.985        E(kin)=757.197       temperature=944.335    |
 | Etotal =832.788    grad(E)=66.003     E(BOND)=259.050    E(ANGL)=399.088    |
 | E(IMPR)=102.129    E(VDW )=14.746     E(CDIH)=40.461     E(NOE )=17.314     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1593.340        E(kin)=819.626       temperature=1022.192   |
 | Etotal =773.714    grad(E)=65.659     E(BOND)=224.656    E(ANGL)=369.832    |
 | E(IMPR)=94.175     E(VDW )=16.953     E(CDIH)=49.305     E(NOE )=18.792     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1579.295        E(kin)=792.482       temperature=988.340    |
 | Etotal =786.812    grad(E)=68.034     E(BOND)=285.256    E(ANGL)=339.533    |
 | E(IMPR)=85.055     E(VDW )=19.621     E(CDIH)=35.303     E(NOE )=22.045     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1584.575        E(kin)=784.306       temperature=978.143    |
 | Etotal =800.269    grad(E)=66.133     E(BOND)=272.772    E(ANGL)=392.343    |
 | E(IMPR)=69.916     E(VDW )=21.411     E(CDIH)=28.955     E(NOE )=14.873     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1597.382        E(kin)=800.318       temperature=998.112    |
 | Etotal =797.065    grad(E)=67.433     E(BOND)=274.991    E(ANGL)=374.876    |
 | E(IMPR)=74.543     E(VDW )=22.323     E(CDIH)=30.859     E(NOE )=19.473     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1586.349        E(kin)=749.493       temperature=934.726    |
 | Etotal =836.856    grad(E)=68.297     E(BOND)=297.405    E(ANGL)=379.467    |
 | E(IMPR)=83.327     E(VDW )=23.374     E(CDIH)=27.426     E(NOE )=25.856     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1627.951        E(kin)=780.549       temperature=973.457    |
 | Etotal =847.402    grad(E)=69.420     E(BOND)=304.006    E(ANGL)=405.509    |
 | E(IMPR)=65.646     E(VDW )=22.712     E(CDIH)=24.703     E(NOE )=24.826     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1588.351        E(kin)=824.138       temperature=1027.819   |
 | Etotal =764.213    grad(E)=64.190     E(BOND)=249.305    E(ANGL)=363.400    |
 | E(IMPR)=81.881     E(VDW )=22.479     E(CDIH)=27.365     E(NOE )=19.783     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1592.268        E(kin)=809.379       temperature=1009.413   |
 | Etotal =782.889    grad(E)=66.393     E(BOND)=266.997    E(ANGL)=385.033    |
 | E(IMPR)=59.163     E(VDW )=21.073     E(CDIH)=34.539     E(NOE )=16.084     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1574.324        E(kin)=853.646       temperature=1064.621   |
 | Etotal =720.677    grad(E)=61.979     E(BOND)=223.290    E(ANGL)=326.071    |
 | E(IMPR)=95.023     E(VDW )=20.386     E(CDIH)=36.548     E(NOE )=19.359     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1604.821        E(kin)=816.120       temperature=1017.820   |
 | Etotal =788.701    grad(E)=66.731     E(BOND)=264.311    E(ANGL)=384.577    |
 | E(IMPR)=65.376     E(VDW )=20.210     E(CDIH)=41.717     E(NOE )=12.511     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1607.636        E(kin)=781.594       temperature=974.761    |
 | Etotal =826.042    grad(E)=67.758     E(BOND)=269.635    E(ANGL)=407.933    |
 | E(IMPR)=79.868     E(VDW )=20.722     E(CDIH)=39.031     E(NOE )=8.851      |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1614.929        E(kin)=803.751       temperature=1002.394   |
 | Etotal =811.177    grad(E)=65.160     E(BOND)=295.003    E(ANGL)=353.855    |
 | E(IMPR)=72.618     E(VDW )=19.022     E(CDIH)=45.273     E(NOE )=25.407     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1617.901        E(kin)=799.796       temperature=997.461    |
 | Etotal =818.105    grad(E)=70.049     E(BOND)=282.702    E(ANGL)=371.318    |
 | E(IMPR)=73.579     E(VDW )=17.668     E(CDIH)=41.542     E(NOE )=31.295     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1622.814        E(kin)=831.960       temperature=1037.574   |
 | Etotal =790.854    grad(E)=65.220     E(BOND)=242.064    E(ANGL)=378.615    |
 | E(IMPR)=85.468     E(VDW )=18.755     E(CDIH)=40.753     E(NOE )=25.199     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1618.549        E(kin)=824.687       temperature=1028.504   |
 | Etotal =793.862    grad(E)=67.360     E(BOND)=272.875    E(ANGL)=372.920    |
 | E(IMPR)=68.549     E(VDW )=17.409     E(CDIH)=35.154     E(NOE )=26.955     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1601.498        E(kin)=815.765       temperature=1017.376   |
 | Etotal =785.734    grad(E)=66.979     E(BOND)=288.453    E(ANGL)=330.839    |
 | E(IMPR)=73.541     E(VDW )=18.623     E(CDIH)=44.195     E(NOE )=30.082     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1598.415        E(kin)=784.870       temperature=978.847    |
 | Etotal =813.545    grad(E)=68.397     E(BOND)=287.878    E(ANGL)=351.716    |
 | E(IMPR)=77.515     E(VDW )=19.878     E(CDIH)=44.504     E(NOE )=32.054     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1626.172        E(kin)=808.498       temperature=1008.314   |
 | Etotal =817.674    grad(E)=68.468     E(BOND)=284.994    E(ANGL)=381.715    |
 | E(IMPR)=76.103     E(VDW )=21.775     E(CDIH)=37.107     E(NOE )=15.979     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1645.949        E(kin)=816.087       temperature=1017.779   |
 | Etotal =829.862    grad(E)=63.575     E(BOND)=257.671    E(ANGL)=416.031    |
 | E(IMPR)=70.559     E(VDW )=22.383     E(CDIH)=44.680     E(NOE )=18.538     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1677.008        E(kin)=814.988       temperature=1016.408   |
 | Etotal =862.020    grad(E)=67.056     E(BOND)=290.683    E(ANGL)=378.980    |
 | E(IMPR)=84.032     E(VDW )=22.624     E(CDIH)=67.949     E(NOE )=17.752     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1652.510        E(kin)=798.819       temperature=996.242    |
 | Etotal =853.691    grad(E)=68.576     E(BOND)=314.890    E(ANGL)=386.568    |
 | E(IMPR)=62.869     E(VDW )=23.479     E(CDIH)=50.689     E(NOE )=15.196     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1635.139        E(kin)=804.875       temperature=1003.795   |
 | Etotal =830.265    grad(E)=68.123     E(BOND)=266.489    E(ANGL)=416.741    |
 | E(IMPR)=61.008     E(VDW )=24.478     E(CDIH)=43.762     E(NOE )=17.787     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1652.850        E(kin)=830.803       temperature=1036.131   |
 | Etotal =822.047    grad(E)=69.135     E(BOND)=304.850    E(ANGL)=340.559    |
 | E(IMPR)=79.761     E(VDW )=23.120     E(CDIH)=41.105     E(NOE )=32.654     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1637.402        E(kin)=777.062       temperature=969.109    |
 | Etotal =860.340    grad(E)=67.892     E(BOND)=304.568    E(ANGL)=384.222    |
 | E(IMPR)=84.238     E(VDW )=23.178     E(CDIH)=41.349     E(NOE )=22.785     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1646.585        E(kin)=768.366       temperature=958.264    |
 | Etotal =878.218    grad(E)=70.014     E(BOND)=287.220    E(ANGL)=406.058    |
 | E(IMPR)=90.864     E(VDW )=21.889     E(CDIH)=49.109     E(NOE )=23.078     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1661.178        E(kin)=822.221       temperature=1025.429   |
 | Etotal =838.957    grad(E)=69.109     E(BOND)=290.970    E(ANGL)=382.064    |
 | E(IMPR)=70.662     E(VDW )=21.274     E(CDIH)=55.264     E(NOE )=18.723     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1639.736        E(kin)=754.106       temperature=940.479    |
 | Etotal =885.630    grad(E)=70.578     E(BOND)=323.919    E(ANGL)=406.699    |
 | E(IMPR)=66.991     E(VDW )=21.635     E(CDIH)=45.395     E(NOE )=20.991     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1654.988        E(kin)=791.808       temperature=987.499    |
 | Etotal =863.181    grad(E)=69.443     E(BOND)=308.542    E(ANGL)=370.028    |
 | E(IMPR)=96.115     E(VDW )=22.054     E(CDIH)=39.137     E(NOE )=27.304     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1635.993        E(kin)=807.491       temperature=1007.058   |
 | Etotal =828.502    grad(E)=67.772     E(BOND)=256.565    E(ANGL)=401.242    |
 | E(IMPR)=73.074     E(VDW )=19.496     E(CDIH)=43.220     E(NOE )=34.905     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1603.708        E(kin)=815.273       temperature=1016.764   |
 | Etotal =788.435    grad(E)=65.343     E(BOND)=255.992    E(ANGL)=391.423    |
 | E(IMPR)=63.022     E(VDW )=18.490     E(CDIH)=45.585     E(NOE )=13.921     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1592.261        E(kin)=794.582       temperature=990.959    |
 | Etotal =797.679    grad(E)=66.031     E(BOND)=264.167    E(ANGL)=393.299    |
 | E(IMPR)=72.563     E(VDW )=16.694     E(CDIH)=38.886     E(NOE )=12.069     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1600.395        E(kin)=850.920       temperature=1061.220   |
 | Etotal =749.475    grad(E)=65.202     E(BOND)=254.171    E(ANGL)=362.193    |
 | E(IMPR)=57.209     E(VDW )=15.009     E(CDIH)=45.130     E(NOE )=15.763     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1601.104        E(kin)=768.319       temperature=958.205    |
 | Etotal =832.785    grad(E)=67.285     E(BOND)=276.537    E(ANGL)=404.946    |
 | E(IMPR)=73.327     E(VDW )=14.950     E(CDIH)=52.176     E(NOE )=10.849     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1631.335        E(kin)=777.148       temperature=969.216    |
 | Etotal =854.188    grad(E)=70.414     E(BOND)=275.094    E(ANGL)=416.131    |
 | E(IMPR)=76.520     E(VDW )=14.782     E(CDIH)=38.643     E(NOE )=33.019     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1622.720        E(kin)=847.638       temperature=1057.127   |
 | Etotal =775.082    grad(E)=65.828     E(BOND)=235.214    E(ANGL)=403.035    |
 | E(IMPR)=62.035     E(VDW )=15.972     E(CDIH)=32.086     E(NOE )=26.741     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1601.043        E(kin)=800.371       temperature=998.179    |
 | Etotal =800.671    grad(E)=66.801     E(BOND)=268.274    E(ANGL)=393.967    |
 | E(IMPR)=70.481     E(VDW )=17.056     E(CDIH)=33.456     E(NOE )=17.438     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1590.947        E(kin)=766.123       temperature=955.466    |
 | Etotal =824.825    grad(E)=70.368     E(BOND)=282.224    E(ANGL)=379.586    |
 | E(IMPR)=91.866     E(VDW )=18.067     E(CDIH)=28.934     E(NOE )=24.148     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1578.640        E(kin)=770.119       temperature=960.449    |
 | Etotal =808.522    grad(E)=65.258     E(BOND)=251.641    E(ANGL)=388.985    |
 | E(IMPR)=93.665     E(VDW )=17.894     E(CDIH)=33.292     E(NOE )=23.045     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1586.627        E(kin)=779.685       temperature=972.379    |
 | Etotal =806.942    grad(E)=69.060     E(BOND)=270.694    E(ANGL)=366.353    |
 | E(IMPR)=95.660     E(VDW )=17.537     E(CDIH)=41.323     E(NOE )=15.376     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1578.631        E(kin)=810.946       temperature=1011.367   |
 | Etotal =767.685    grad(E)=63.596     E(BOND)=255.220    E(ANGL)=364.573    |
 | E(IMPR)=87.736     E(VDW )=17.030     E(CDIH)=29.394     E(NOE )=13.732     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1602.692        E(kin)=846.921       temperature=1056.233   |
 | Etotal =755.771    grad(E)=67.965     E(BOND)=273.920    E(ANGL)=329.712    |
 | E(IMPR)=90.606     E(VDW )=17.910     E(CDIH)=28.134     E(NOE )=15.489     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1600.790        E(kin)=795.519       temperature=992.127    |
 | Etotal =805.271    grad(E)=64.123     E(BOND)=262.129    E(ANGL)=378.954    |
 | E(IMPR)=90.734     E(VDW )=17.043     E(CDIH)=35.009     E(NOE )=21.403     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1599.381        E(kin)=805.319       temperature=1004.349   |
 | Etotal =794.063    grad(E)=67.976     E(BOND)=245.889    E(ANGL)=389.923    |
 | E(IMPR)=97.148     E(VDW )=16.446     E(CDIH)=31.284     E(NOE )=13.372     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1586.580        E(kin)=835.482       temperature=1041.967   |
 | Etotal =751.098    grad(E)=65.426     E(BOND)=255.203    E(ANGL)=348.685    |
 | E(IMPR)=82.965     E(VDW )=15.556     E(CDIH)=30.728     E(NOE )=17.960     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1606.401        E(kin)=770.981       temperature=961.524    |
 | Etotal =835.420    grad(E)=69.829     E(BOND)=307.325    E(ANGL)=387.891    |
 | E(IMPR)=64.180     E(VDW )=16.896     E(CDIH)=36.198     E(NOE )=22.930     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1622.034        E(kin)=781.656       temperature=974.838    |
 | Etotal =840.379    grad(E)=67.762     E(BOND)=281.297    E(ANGL)=394.110    |
 | E(IMPR)=87.189     E(VDW )=18.545     E(CDIH)=39.491     E(NOE )=19.747     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1619.915        E(kin)=820.982       temperature=1023.883   |
 | Etotal =798.933    grad(E)=67.609     E(BOND)=274.134    E(ANGL)=371.393    |
 | E(IMPR)=57.920     E(VDW )=20.000     E(CDIH)=46.778     E(NOE )=28.708     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1594.492        E(kin)=763.156       temperature=951.765    |
 | Etotal =831.336    grad(E)=65.992     E(BOND)=295.918    E(ANGL)=364.012    |
 | E(IMPR)=81.259     E(VDW )=18.713     E(CDIH)=47.246     E(NOE )=24.188     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1604.839        E(kin)=814.047       temperature=1015.235   |
 | Etotal =790.792    grad(E)=68.508     E(BOND)=285.982    E(ANGL)=350.273    |
 | E(IMPR)=80.418     E(VDW )=17.723     E(CDIH)=39.465     E(NOE )=16.930     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1602.773        E(kin)=786.483       temperature=980.858    |
 | Etotal =816.290    grad(E)=68.028     E(BOND)=287.465    E(ANGL)=367.828    |
 | E(IMPR)=88.956     E(VDW )=17.100     E(CDIH)=38.190     E(NOE )=16.753     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1598.518        E(kin)=821.638       temperature=1024.701   |
 | Etotal =776.880    grad(E)=65.741     E(BOND)=287.828    E(ANGL)=346.650    |
 | E(IMPR)=67.762     E(VDW )=18.945     E(CDIH)=38.552     E(NOE )=17.142     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1612.803        E(kin)=786.843       temperature=981.307    |
 | Etotal =825.960    grad(E)=67.421     E(BOND)=256.289    E(ANGL)=382.569    |
 | E(IMPR)=99.767     E(VDW )=22.191     E(CDIH)=40.998     E(NOE )=24.147     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1646.463        E(kin)=806.840       temperature=1006.246   |
 | Etotal =839.623    grad(E)=64.749     E(BOND)=260.539    E(ANGL)=402.692    |
 | E(IMPR)=84.763     E(VDW )=22.038     E(CDIH)=49.393     E(NOE )=20.198     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1628.636        E(kin)=779.873       temperature=972.615    |
 | Etotal =848.763    grad(E)=70.706     E(BOND)=310.464    E(ANGL)=386.571    |
 | E(IMPR)=73.402     E(VDW )=23.886     E(CDIH)=38.628     E(NOE )=15.812     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1628.459        E(kin)=798.588       temperature=995.955    |
 | Etotal =829.870    grad(E)=65.908     E(BOND)=283.340    E(ANGL)=363.548    |
 | E(IMPR)=94.755     E(VDW )=25.274     E(CDIH)=39.526     E(NOE )=23.427     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1647.587        E(kin)=786.366       temperature=980.712    |
 | Etotal =861.221    grad(E)=70.556     E(BOND)=274.767    E(ANGL)=412.420    |
 | E(IMPR)=78.439     E(VDW )=26.909     E(CDIH)=47.334     E(NOE )=21.352     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1624.671        E(kin)=794.311       temperature=990.621    |
 | Etotal =830.360    grad(E)=67.117     E(BOND)=265.805    E(ANGL)=372.150    |
 | E(IMPR)=93.380     E(VDW )=27.097     E(CDIH)=51.852     E(NOE )=20.076     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1655.608        E(kin)=794.165       temperature=990.439    |
 | Etotal =861.443    grad(E)=70.265     E(BOND)=279.600    E(ANGL)=407.921    |
 | E(IMPR)=86.032     E(VDW )=27.207     E(CDIH)=43.888     E(NOE )=16.796     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1642.624        E(kin)=783.627       temperature=977.296    |
 | Etotal =858.997    grad(E)=69.128     E(BOND)=295.359    E(ANGL)=387.387    |
 | E(IMPR)=87.108     E(VDW )=25.042     E(CDIH)=48.221     E(NOE )=15.880     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1652.125        E(kin)=844.403       temperature=1053.092   |
 | Etotal =807.723    grad(E)=66.982     E(BOND)=272.372    E(ANGL)=363.709    |
 | E(IMPR)=71.061     E(VDW )=26.137     E(CDIH)=47.737     E(NOE )=26.706     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1643.592        E(kin)=769.078       temperature=959.151    |
 | Etotal =874.515    grad(E)=70.810     E(BOND)=282.499    E(ANGL)=411.918    |
 | E(IMPR)=89.173     E(VDW )=27.905     E(CDIH)=41.059     E(NOE )=21.960     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1641.642        E(kin)=809.250       temperature=1009.252   |
 | Etotal =832.392    grad(E)=70.986     E(BOND)=302.231    E(ANGL)=353.953    |
 | E(IMPR)=85.360     E(VDW )=29.268     E(CDIH)=45.202     E(NOE )=16.378     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1623.011        E(kin)=795.883       temperature=992.581    |
 | Etotal =827.128    grad(E)=67.583     E(BOND)=284.170    E(ANGL)=367.426    |
 | E(IMPR)=94.555     E(VDW )=28.621     E(CDIH)=42.799     E(NOE )=9.556      |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1613.752        E(kin)=763.171       temperature=951.784    |
 | Etotal =850.582    grad(E)=70.328     E(BOND)=308.547    E(ANGL)=371.819    |
 | E(IMPR)=88.577     E(VDW )=27.000     E(CDIH)=32.114     E(NOE )=22.524     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1631.635        E(kin)=781.401       temperature=974.520    |
 | Etotal =850.234    grad(E)=70.481     E(BOND)=284.849    E(ANGL)=402.859    |
 | E(IMPR)=80.269     E(VDW )=24.638     E(CDIH)=31.378     E(NOE )=26.240     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1631.698        E(kin)=815.357       temperature=1016.868   |
 | Etotal =816.341    grad(E)=67.838     E(BOND)=302.122    E(ANGL)=369.939    |
 | E(IMPR)=72.807     E(VDW )=23.892     E(CDIH)=33.438     E(NOE )=14.144     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1625.400        E(kin)=821.047       temperature=1023.964   |
 | Etotal =804.353    grad(E)=67.084     E(BOND)=297.087    E(ANGL)=360.172    |
 | E(IMPR)=75.862     E(VDW )=23.942     E(CDIH)=33.502     E(NOE )=13.788     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1610.775        E(kin)=839.617       temperature=1047.124   |
 | Etotal =771.159    grad(E)=65.420     E(BOND)=263.867    E(ANGL)=340.706    |
 | E(IMPR)=87.103     E(VDW )=23.838     E(CDIH)=38.035     E(NOE )=17.609     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1618.839        E(kin)=826.722       temperature=1031.042   |
 | Etotal =792.117    grad(E)=66.289     E(BOND)=270.053    E(ANGL)=355.811    |
 | E(IMPR)=79.523     E(VDW )=25.127     E(CDIH)=43.716     E(NOE )=17.887     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1630.877        E(kin)=790.226       temperature=985.526    |
 | Etotal =840.652    grad(E)=70.326     E(BOND)=306.195    E(ANGL)=365.636    |
 | E(IMPR)=79.948     E(VDW )=26.160     E(CDIH)=41.608     E(NOE )=21.104     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1636.890        E(kin)=783.093       temperature=976.630    |
 | Etotal =853.797    grad(E)=70.287     E(BOND)=289.549    E(ANGL)=378.652    |
 | E(IMPR)=80.356     E(VDW )=23.755     E(CDIH)=40.715     E(NOE )=40.770     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1673.496        E(kin)=828.311       temperature=1033.023   |
 | Etotal =845.185    grad(E)=68.897     E(BOND)=300.404    E(ANGL)=376.004    |
 | E(IMPR)=74.373     E(VDW )=22.731     E(CDIH)=41.489     E(NOE )=30.185     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1643.433        E(kin)=805.068       temperature=1004.036   |
 | Etotal =838.365    grad(E)=68.534     E(BOND)=260.140    E(ANGL)=423.099    |
 | E(IMPR)=65.578     E(VDW )=22.496     E(CDIH)=46.972     E(NOE )=20.080     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1637.580        E(kin)=807.207       temperature=1006.704   |
 | Etotal =830.373    grad(E)=69.913     E(BOND)=302.046    E(ANGL)=339.257    |
 | E(IMPR)=96.985     E(VDW )=22.070     E(CDIH)=53.666     E(NOE )=16.348     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1629.489        E(kin)=846.926       temperature=1056.240   |
 | Etotal =782.563    grad(E)=63.876     E(BOND)=249.955    E(ANGL)=372.711    |
 | E(IMPR)=71.912     E(VDW )=21.450     E(CDIH)=49.560     E(NOE )=16.975     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1608.324        E(kin)=838.504       temperature=1045.736   |
 | Etotal =769.820    grad(E)=67.028     E(BOND)=269.097    E(ANGL)=344.847    |
 | E(IMPR)=66.044     E(VDW )=20.614     E(CDIH)=42.716     E(NOE )=26.502     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1635.410        E(kin)=751.294       temperature=936.972    |
 | Etotal =884.116    grad(E)=70.528     E(BOND)=297.228    E(ANGL)=430.413    |
 | E(IMPR)=84.080     E(VDW )=21.170     E(CDIH)=32.770     E(NOE )=18.455     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1631.503        E(kin)=771.441       temperature=962.099    |
 | Etotal =860.062    grad(E)=70.547     E(BOND)=290.345    E(ANGL)=394.598    |
 | E(IMPR)=81.523     E(VDW )=19.451     E(CDIH)=45.857     E(NOE )=28.287     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1633.230        E(kin)=785.431       temperature=979.546    |
 | Etotal =847.799    grad(E)=69.564     E(BOND)=290.987    E(ANGL)=379.191    |
 | E(IMPR)=88.086     E(VDW )=18.596     E(CDIH)=48.099     E(NOE )=22.839     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1606.547        E(kin)=794.820       temperature=991.255    |
 | Etotal =811.727    grad(E)=65.204     E(BOND)=251.296    E(ANGL)=411.796    |
 | E(IMPR)=68.572     E(VDW )=18.932     E(CDIH)=52.897     E(NOE )=8.234      |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1625.283        E(kin)=803.662       temperature=1002.283   |
 | Etotal =821.620    grad(E)=65.457     E(BOND)=273.509    E(ANGL)=388.037    |
 | E(IMPR)=73.364     E(VDW )=18.849     E(CDIH)=52.856     E(NOE )=15.006     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1598.081        E(kin)=781.100       temperature=974.145    |
 | Etotal =816.981    grad(E)=71.211     E(BOND)=313.239    E(ANGL)=366.703    |
 | E(IMPR)=52.181     E(VDW )=18.475     E(CDIH)=44.935     E(NOE )=21.448     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1618.194        E(kin)=779.296       temperature=971.895    |
 | Etotal =838.898    grad(E)=69.539     E(BOND)=279.430    E(ANGL)=407.963    |
 | E(IMPR)=72.923     E(VDW )=20.295     E(CDIH)=36.321     E(NOE )=21.965     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1609.253        E(kin)=795.599       temperature=992.227    |
 | Etotal =813.654    grad(E)=66.484     E(BOND)=257.960    E(ANGL)=403.051    |
 | E(IMPR)=78.271     E(VDW )=22.557     E(CDIH)=41.180     E(NOE )=10.636     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1601.951        E(kin)=811.107       temperature=1011.568   |
 | Etotal =790.844    grad(E)=66.277     E(BOND)=306.487    E(ANGL)=343.565    |
 | E(IMPR)=64.541     E(VDW )=23.721     E(CDIH)=40.642     E(NOE )=11.888     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1603.097        E(kin)=778.787       temperature=971.260    |
 | Etotal =824.310    grad(E)=68.705     E(BOND)=261.659    E(ANGL)=413.168    |
 | E(IMPR)=76.740     E(VDW )=21.700     E(CDIH)=41.096     E(NOE )=9.947      |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1618.438        E(kin)=776.542       temperature=968.461    |
 | Etotal =841.895    grad(E)=68.172     E(BOND)=236.913    E(ANGL)=454.682    |
 | E(IMPR)=71.712     E(VDW )=20.102     E(CDIH)=38.177     E(NOE )=20.309     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1597.300        E(kin)=829.965       temperature=1035.087   |
 | Etotal =767.334    grad(E)=65.664     E(BOND)=263.168    E(ANGL)=356.221    |
 | E(IMPR)=79.783     E(VDW )=17.670     E(CDIH)=32.998     E(NOE )=17.495     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1594.942        E(kin)=853.242       temperature=1064.116   |
 | Etotal =741.700    grad(E)=66.236     E(BOND)=234.504    E(ANGL)=384.134    |
 | E(IMPR)=65.302     E(VDW )=15.619     E(CDIH)=27.171     E(NOE )=14.970     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1543.610        E(kin)=805.172       temperature=1004.166   |
 | Etotal =738.438    grad(E)=64.691     E(BOND)=277.561    E(ANGL)=319.386    |
 | E(IMPR)=80.909     E(VDW )=14.799     E(CDIH)=30.138     E(NOE )=15.644     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1595.472        E(kin)=754.235       temperature=940.640    |
 | Etotal =841.237    grad(E)=67.788     E(BOND)=281.144    E(ANGL)=426.075    |
 | E(IMPR)=68.581     E(VDW )=14.904     E(CDIH)=30.405     E(NOE )=20.128     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1595.571        E(kin)=810.200       temperature=1010.437   |
 | Etotal =785.371    grad(E)=67.199     E(BOND)=252.134    E(ANGL)=391.307    |
 | E(IMPR)=76.441     E(VDW )=15.608     E(CDIH)=24.208     E(NOE )=25.674     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1603.443        E(kin)=828.559       temperature=1033.334   |
 | Etotal =774.884    grad(E)=64.813     E(BOND)=269.580    E(ANGL)=354.619    |
 | E(IMPR)=83.870     E(VDW )=15.595     E(CDIH)=26.732     E(NOE )=24.488     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1588.449        E(kin)=814.367       temperature=1015.634   |
 | Etotal =774.081    grad(E)=65.377     E(BOND)=254.701    E(ANGL)=382.786    |
 | E(IMPR)=70.515     E(VDW )=16.360     E(CDIH)=28.197     E(NOE )=21.522     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1621.269        E(kin)=811.623       temperature=1012.212   |
 | Etotal =809.646    grad(E)=63.060     E(BOND)=270.921    E(ANGL)=365.563    |
 | E(IMPR)=97.837     E(VDW )=17.056     E(CDIH)=34.203     E(NOE )=24.066     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1617.123        E(kin)=805.870       temperature=1005.036   |
 | Etotal =811.254    grad(E)=63.926     E(BOND)=258.608    E(ANGL)=370.235    |
 | E(IMPR)=100.173    E(VDW )=16.996     E(CDIH)=33.373     E(NOE )=31.870     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1616.358        E(kin)=798.864       temperature=996.300    |
 | Etotal =817.493    grad(E)=64.422     E(BOND)=261.792    E(ANGL)=416.243    |
 | E(IMPR)=68.740     E(VDW )=17.377     E(CDIH)=40.278     E(NOE )=13.064     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1640.842        E(kin)=758.449       temperature=945.895    |
 | Etotal =882.393    grad(E)=69.085     E(BOND)=286.568    E(ANGL)=412.720    |
 | E(IMPR)=92.549     E(VDW )=15.785     E(CDIH)=43.892     E(NOE )=30.880     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1626.783        E(kin)=779.473       temperature=972.116    |
 | Etotal =847.309    grad(E)=65.513     E(BOND)=271.278    E(ANGL)=404.197    |
 | E(IMPR)=100.695    E(VDW )=16.336     E(CDIH)=33.268     E(NOE )=21.535     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1618.124        E(kin)=794.074       temperature=990.325    |
 | Etotal =824.051    grad(E)=66.814     E(BOND)=273.495    E(ANGL)=410.466    |
 | E(IMPR)=71.329     E(VDW )=15.639     E(CDIH)=30.183     E(NOE )=22.938     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1632.671        E(kin)=803.922       temperature=1002.608   |
 | Etotal =828.749    grad(E)=66.777     E(BOND)=280.910    E(ANGL)=401.924    |
 | E(IMPR)=75.982     E(VDW )=15.932     E(CDIH)=34.212     E(NOE )=19.789     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1603.937        E(kin)=824.751       temperature=1028.584   |
 | Etotal =779.186    grad(E)=65.324     E(BOND)=251.619    E(ANGL)=382.737    |
 | E(IMPR)=72.235     E(VDW )=16.091     E(CDIH)=30.690     E(NOE )=25.813     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1603.492        E(kin)=766.205       temperature=955.568    |
 | Etotal =837.287    grad(E)=69.277     E(BOND)=322.179    E(ANGL)=366.238    |
 | E(IMPR)=78.226     E(VDW )=14.914     E(CDIH)=27.646     E(NOE )=28.085     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1598.198        E(kin)=790.397       temperature=985.739    |
 | Etotal =807.801    grad(E)=63.940     E(BOND)=267.874    E(ANGL)=363.005    |
 | E(IMPR)=94.915     E(VDW )=16.656     E(CDIH)=33.071     E(NOE )=32.278     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1600.449        E(kin)=815.079       temperature=1016.522   |
 | Etotal =785.370    grad(E)=66.144     E(BOND)=286.453    E(ANGL)=376.201    |
 | E(IMPR)=57.009     E(VDW )=16.216     E(CDIH)=26.515     E(NOE )=22.977     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1604.809        E(kin)=815.577       temperature=1017.143   |
 | Etotal =789.232    grad(E)=62.953     E(BOND)=232.503    E(ANGL)=397.909    |
 | E(IMPR)=76.721     E(VDW )=16.861     E(CDIH)=32.326     E(NOE )=32.912     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1604.467        E(kin)=764.333       temperature=953.234    |
 | Etotal =840.134    grad(E)=65.840     E(BOND)=291.520    E(ANGL)=397.779    |
 | E(IMPR)=86.128     E(VDW )=18.669     E(CDIH)=32.176     E(NOE )=13.861     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2862.053        E(kin)=780.470       temperature=973.359    |
 | Etotal =2081.583   grad(E)=143.418    E(BOND)=270.931    E(ANGL)=1015.378   |
 | E(IMPR)=729.627    E(VDW )=19.444     E(CDIH)=26.704     E(NOE )=19.498     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1816.763        E(kin)=864.157       temperature=1077.729   |
 | Etotal =952.606    grad(E)=97.903     E(BOND)=283.038    E(ANGL)=424.369    |
 | E(IMPR)=172.013    E(VDW )=19.990     E(CDIH)=21.691     E(NOE )=31.505     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1739.198        E(kin)=828.336       temperature=1033.055   |
 | Etotal =910.862    grad(E)=96.043     E(BOND)=247.544    E(ANGL)=442.272    |
 | E(IMPR)=155.236    E(VDW )=17.930     E(CDIH)=27.928     E(NOE )=19.951     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1700.166        E(kin)=784.656       temperature=978.579    |
 | Etotal =915.510    grad(E)=97.144     E(BOND)=306.380    E(ANGL)=396.083    |
 | E(IMPR)=152.071    E(VDW )=18.121     E(CDIH)=33.234     E(NOE )=9.621      |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1690.151        E(kin)=813.737       temperature=1014.847   |
 | Etotal =876.414    grad(E)=95.644     E(BOND)=229.831    E(ANGL)=441.890    |
 | E(IMPR)=133.588    E(VDW )=18.869     E(CDIH)=25.075     E(NOE )=27.161     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1718.624        E(kin)=812.742       temperature=1013.607   |
 | Etotal =905.882    grad(E)=95.760     E(BOND)=279.838    E(ANGL)=388.335    |
 | E(IMPR)=164.333    E(VDW )=18.582     E(CDIH)=36.625     E(NOE )=18.168     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1715.841        E(kin)=804.544       temperature=1003.382   |
 | Etotal =911.297    grad(E)=94.826     E(BOND)=288.366    E(ANGL)=418.482    |
 | E(IMPR)=130.826    E(VDW )=18.886     E(CDIH)=39.277     E(NOE )=15.460     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1706.838        E(kin)=752.504       temperature=938.481    |
 | Etotal =954.335    grad(E)=95.509     E(BOND)=301.649    E(ANGL)=422.186    |
 | E(IMPR)=155.952    E(VDW )=17.979     E(CDIH)=34.688     E(NOE )=21.881     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1704.648        E(kin)=796.113       temperature=992.869    |
 | Etotal =908.534    grad(E)=92.870     E(BOND)=304.353    E(ANGL)=406.074    |
 | E(IMPR)=123.511    E(VDW )=17.640     E(CDIH)=28.691     E(NOE )=28.265     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1724.723        E(kin)=767.558       temperature=957.256    |
 | Etotal =957.164    grad(E)=100.798    E(BOND)=282.565    E(ANGL)=450.020    |
 | E(IMPR)=150.997    E(VDW )=16.750     E(CDIH)=34.490     E(NOE )=22.343     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1711.079        E(kin)=777.809       temperature=970.040    |
 | Etotal =933.271    grad(E)=98.799     E(BOND)=301.772    E(ANGL)=411.375    |
 | E(IMPR)=152.254    E(VDW )=17.505     E(CDIH)=36.145     E(NOE )=14.220     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1697.422        E(kin)=824.129       temperature=1027.808   |
 | Etotal =873.293    grad(E)=95.032     E(BOND)=305.412    E(ANGL)=359.074    |
 | E(IMPR)=129.487    E(VDW )=17.765     E(CDIH)=36.373     E(NOE )=25.182     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1710.930        E(kin)=845.099       temperature=1053.960   |
 | Etotal =865.831    grad(E)=93.834     E(BOND)=303.786    E(ANGL)=377.250    |
 | E(IMPR)=119.281    E(VDW )=18.653     E(CDIH)=38.032     E(NOE )=8.830      |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1705.201        E(kin)=811.420       temperature=1011.958   |
 | Etotal =893.781    grad(E)=92.933     E(BOND)=283.794    E(ANGL)=389.638    |
 | E(IMPR)=145.159    E(VDW )=17.696     E(CDIH)=39.167     E(NOE )=18.329     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1682.307        E(kin)=832.112       temperature=1037.765   |
 | Etotal =850.194    grad(E)=93.572     E(BOND)=274.648    E(ANGL)=361.240    |
 | E(IMPR)=146.416    E(VDW )=17.525     E(CDIH)=32.459     E(NOE )=17.906     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1702.590        E(kin)=788.903       temperature=983.876    |
 | Etotal =913.687    grad(E)=94.430     E(BOND)=263.552    E(ANGL)=435.425    |
 | E(IMPR)=146.279    E(VDW )=17.835     E(CDIH)=38.648     E(NOE )=11.948     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1708.318        E(kin)=764.249       temperature=953.130    |
 | Etotal =944.068    grad(E)=97.593     E(BOND)=286.178    E(ANGL)=462.327    |
 | E(IMPR)=126.585    E(VDW )=16.852     E(CDIH)=28.839     E(NOE )=23.287     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1706.757        E(kin)=793.361       temperature=989.436    |
 | Etotal =913.396    grad(E)=100.495    E(BOND)=270.161    E(ANGL)=447.301    |
 | E(IMPR)=131.974    E(VDW )=16.699     E(CDIH)=27.070     E(NOE )=20.190     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1702.999        E(kin)=800.128       temperature=997.876    |
 | Etotal =902.871    grad(E)=97.509     E(BOND)=304.907    E(ANGL)=410.225    |
 | E(IMPR)=127.406    E(VDW )=17.919     E(CDIH)=25.547     E(NOE )=16.867     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1713.305        E(kin)=794.913       temperature=991.372    |
 | Etotal =918.392    grad(E)=98.134     E(BOND)=291.034    E(ANGL)=425.679    |
 | E(IMPR)=136.843    E(VDW )=16.868     E(CDIH)=25.295     E(NOE )=22.672     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1701.113        E(kin)=773.831       temperature=965.079    |
 | Etotal =927.282    grad(E)=98.752     E(BOND)=301.745    E(ANGL)=437.843    |
 | E(IMPR)=128.516    E(VDW )=17.757     E(CDIH)=29.106     E(NOE )=12.313     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1726.709        E(kin)=817.177       temperature=1019.138   |
 | Etotal =909.532    grad(E)=97.670     E(BOND)=255.132    E(ANGL)=429.427    |
 | E(IMPR)=157.427    E(VDW )=17.118     E(CDIH)=28.354     E(NOE )=22.074     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1717.918        E(kin)=806.396       temperature=1005.693   |
 | Etotal =911.522    grad(E)=98.475     E(BOND)=295.548    E(ANGL)=412.453    |
 | E(IMPR)=136.186    E(VDW )=14.308     E(CDIH)=29.090     E(NOE )=23.937     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1713.597        E(kin)=791.829       temperature=987.526    |
 | Etotal =921.768    grad(E)=97.621     E(BOND)=280.648    E(ANGL)=447.136    |
 | E(IMPR)=120.066    E(VDW )=15.261     E(CDIH)=31.408     E(NOE )=27.250     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1697.966        E(kin)=852.726       temperature=1063.473   |
 | Etotal =845.240    grad(E)=95.996     E(BOND)=267.420    E(ANGL)=384.414    |
 | E(IMPR)=123.046    E(VDW )=15.765     E(CDIH)=31.794     E(NOE )=22.801     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1699.354        E(kin)=769.836       temperature=960.097    |
 | Etotal =929.518    grad(E)=95.312     E(BOND)=304.278    E(ANGL)=408.738    |
 | E(IMPR)=136.860    E(VDW )=14.249     E(CDIH)=34.225     E(NOE )=31.168     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1717.025        E(kin)=819.569       temperature=1022.121   |
 | Etotal =897.456    grad(E)=94.956     E(BOND)=290.847    E(ANGL)=428.939    |
 | E(IMPR)=97.702     E(VDW )=13.767     E(CDIH)=39.277     E(NOE )=26.923     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1724.435        E(kin)=786.949       temperature=981.440    |
 | Etotal =937.486    grad(E)=102.556    E(BOND)=342.189    E(ANGL)=396.503    |
 | E(IMPR)=125.620    E(VDW )=13.493     E(CDIH)=35.596     E(NOE )=24.085     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1708.279        E(kin)=810.769       temperature=1011.147   |
 | Etotal =897.510    grad(E)=97.664     E(BOND)=297.152    E(ANGL)=391.256    |
 | E(IMPR)=141.959    E(VDW )=12.342     E(CDIH)=32.375     E(NOE )=22.426     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1708.899        E(kin)=843.583       temperature=1052.070   |
 | Etotal =865.316    grad(E)=99.708     E(BOND)=247.905    E(ANGL)=413.334    |
 | E(IMPR)=127.498    E(VDW )=14.020     E(CDIH)=40.846     E(NOE )=21.712     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1730.093        E(kin)=786.029       temperature=980.291    |
 | Etotal =944.064    grad(E)=104.495    E(BOND)=289.545    E(ANGL)=401.058    |
 | E(IMPR)=175.827    E(VDW )=15.019     E(CDIH)=42.570     E(NOE )=20.046     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1700.765        E(kin)=787.771       temperature=982.465    |
 | Etotal =912.994    grad(E)=102.300    E(BOND)=319.169    E(ANGL)=390.859    |
 | E(IMPR)=136.575    E(VDW )=14.066     E(CDIH)=34.419     E(NOE )=17.906     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1717.848        E(kin)=776.317       temperature=968.179    |
 | Etotal =941.531    grad(E)=100.868    E(BOND)=317.626    E(ANGL)=425.810    |
 | E(IMPR)=136.280    E(VDW )=13.795     E(CDIH)=29.997     E(NOE )=18.022     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1700.179        E(kin)=856.420       temperature=1068.080   |
 | Etotal =843.759    grad(E)=99.732     E(BOND)=262.553    E(ANGL)=379.317    |
 | E(IMPR)=133.254    E(VDW )=16.429     E(CDIH)=29.266     E(NOE )=22.939     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1714.781        E(kin)=788.694       temperature=983.615    |
 | Etotal =926.087    grad(E)=98.223     E(BOND)=304.230    E(ANGL)=438.847    |
 | E(IMPR)=115.476    E(VDW )=16.905     E(CDIH)=39.125     E(NOE )=11.504     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1732.681        E(kin)=738.278       temperature=920.739    |
 | Etotal =994.404    grad(E)=105.439    E(BOND)=300.318    E(ANGL)=456.410    |
 | E(IMPR)=161.403    E(VDW )=16.873     E(CDIH)=38.426     E(NOE )=20.974     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1726.541        E(kin)=782.061       temperature=975.343    |
 | Etotal =944.480    grad(E)=104.790    E(BOND)=307.929    E(ANGL)=428.943    |
 | E(IMPR)=135.919    E(VDW )=15.803     E(CDIH)=32.507     E(NOE )=23.379     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1723.535        E(kin)=834.103       temperature=1040.247   |
 | Etotal =889.433    grad(E)=100.166    E(BOND)=283.590    E(ANGL)=425.337    |
 | E(IMPR)=115.929    E(VDW )=14.870     E(CDIH)=28.634     E(NOE )=21.072     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1711.027        E(kin)=740.107       temperature=923.021    |
 | Etotal =970.920    grad(E)=101.951    E(BOND)=326.199    E(ANGL)=431.294    |
 | E(IMPR)=134.668    E(VDW )=15.181     E(CDIH)=41.489     E(NOE )=22.089     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1701.162        E(kin)=779.350       temperature=971.962    |
 | Etotal =921.812    grad(E)=98.774     E(BOND)=304.777    E(ANGL)=418.778    |
 | E(IMPR)=117.299    E(VDW )=16.768     E(CDIH)=41.605     E(NOE )=22.585     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1720.856        E(kin)=842.665       temperature=1050.925   |
 | Etotal =878.191    grad(E)=92.508     E(BOND)=263.559    E(ANGL)=420.011    |
 | E(IMPR)=121.651    E(VDW )=16.878     E(CDIH)=40.481     E(NOE )=15.612     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1723.584        E(kin)=767.883       temperature=957.661    |
 | Etotal =955.702    grad(E)=100.331    E(BOND)=334.431    E(ANGL)=432.688    |
 | E(IMPR)=109.658    E(VDW )=18.010     E(CDIH)=51.528     E(NOE )=9.385      |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1732.651        E(kin)=783.814       temperature=977.530    |
 | Etotal =948.837    grad(E)=102.001    E(BOND)=275.708    E(ANGL)=458.850    |
 | E(IMPR)=130.601    E(VDW )=19.136     E(CDIH)=48.059     E(NOE )=16.483     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1745.762        E(kin)=790.849       temperature=986.303    |
 | Etotal =954.913    grad(E)=104.913    E(BOND)=254.597    E(ANGL)=470.106    |
 | E(IMPR)=136.645    E(VDW )=19.244     E(CDIH)=56.984     E(NOE )=17.337     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1737.777        E(kin)=817.289       temperature=1019.278   |
 | Etotal =920.488    grad(E)=99.111     E(BOND)=302.753    E(ANGL)=417.434    |
 | E(IMPR)=112.476    E(VDW )=18.799     E(CDIH)=46.894     E(NOE )=22.132     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1731.100        E(kin)=842.305       temperature=1050.476   |
 | Etotal =888.795    grad(E)=98.345     E(BOND)=272.724    E(ANGL)=426.157    |
 | E(IMPR)=113.779    E(VDW )=17.766     E(CDIH)=38.357     E(NOE )=20.012     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1733.095        E(kin)=805.252       temperature=1004.265   |
 | Etotal =927.843    grad(E)=98.921     E(BOND)=263.353    E(ANGL)=455.594    |
 | E(IMPR)=125.207    E(VDW )=16.731     E(CDIH)=48.295     E(NOE )=18.662     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1741.865        E(kin)=815.931       temperature=1017.583   |
 | Etotal =925.934    grad(E)=98.836     E(BOND)=268.563    E(ANGL)=416.315    |
 | E(IMPR)=148.284    E(VDW )=15.060     E(CDIH)=63.657     E(NOE )=14.056     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1753.730        E(kin)=838.391       temperature=1045.594   |
 | Etotal =915.339    grad(E)=96.962     E(BOND)=288.371    E(ANGL)=403.427    |
 | E(IMPR)=122.991    E(VDW )=14.247     E(CDIH)=69.833     E(NOE )=16.469     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1702.475        E(kin)=835.415       temperature=1041.884   |
 | Etotal =867.059    grad(E)=92.381     E(BOND)=274.650    E(ANGL)=406.870    |
 | E(IMPR)=112.590    E(VDW )=14.339     E(CDIH)=44.648     E(NOE )=13.963     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1685.528        E(kin)=804.899       temperature=1003.826   |
 | Etotal =880.629    grad(E)=92.653     E(BOND)=285.435    E(ANGL)=434.958    |
 | E(IMPR)=102.385    E(VDW )=14.193     E(CDIH)=34.489     E(NOE )=9.169      |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1685.347        E(kin)=792.388       temperature=988.223    |
 | Etotal =892.959    grad(E)=97.016     E(BOND)=307.138    E(ANGL)=430.636    |
 | E(IMPR)=95.311     E(VDW )=15.488     E(CDIH)=31.640     E(NOE )=12.746     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1697.874        E(kin)=806.038       temperature=1005.246   |
 | Etotal =891.836    grad(E)=94.944     E(BOND)=270.726    E(ANGL)=434.711    |
 | E(IMPR)=113.899    E(VDW )=16.803     E(CDIH)=38.338     E(NOE )=17.359     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1677.133        E(kin)=829.891       temperature=1034.994   |
 | Etotal =847.242    grad(E)=93.532     E(BOND)=298.636    E(ANGL)=390.282    |
 | E(IMPR)=90.574     E(VDW )=15.941     E(CDIH)=35.145     E(NOE )=16.664     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1697.172        E(kin)=804.663       temperature=1003.531   |
 | Etotal =892.509    grad(E)=95.477     E(BOND)=295.762    E(ANGL)=411.765    |
 | E(IMPR)=121.853    E(VDW )=14.150     E(CDIH)=32.094     E(NOE )=16.884     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1696.671        E(kin)=799.791       temperature=997.455    |
 | Etotal =896.880    grad(E)=97.990     E(BOND)=285.943    E(ANGL)=431.018    |
 | E(IMPR)=111.786    E(VDW )=12.490     E(CDIH)=35.345     E(NOE )=20.299     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1673.122        E(kin)=846.341       temperature=1055.510   |
 | Etotal =826.781    grad(E)=87.049     E(BOND)=276.091    E(ANGL)=376.764    |
 | E(IMPR)=108.695    E(VDW )=12.860     E(CDIH)=35.091     E(NOE )=17.281     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1729.346        E(kin)=768.308       temperature=958.191    |
 | Etotal =961.038    grad(E)=106.236    E(BOND)=316.446    E(ANGL)=461.451    |
 | E(IMPR)=108.633    E(VDW )=14.006     E(CDIH)=39.170     E(NOE )=21.332     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1696.902        E(kin)=820.915       temperature=1023.800   |
 | Etotal =875.987    grad(E)=92.692     E(BOND)=305.542    E(ANGL)=365.473    |
 | E(IMPR)=125.159    E(VDW )=15.370     E(CDIH)=37.946     E(NOE )=26.496     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1691.192        E(kin)=813.907       temperature=1015.060   |
 | Etotal =877.284    grad(E)=98.045     E(BOND)=295.608    E(ANGL)=413.344    |
 | E(IMPR)=100.122    E(VDW )=15.767     E(CDIH)=32.514     E(NOE )=19.928     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1689.165        E(kin)=799.952       temperature=997.656    |
 | Etotal =889.213    grad(E)=98.764     E(BOND)=307.772    E(ANGL)=410.863    |
 | E(IMPR)=101.751    E(VDW )=16.442     E(CDIH)=30.249     E(NOE )=22.135     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1688.127        E(kin)=811.614       temperature=1012.200   |
 | Etotal =876.513    grad(E)=95.991     E(BOND)=271.281    E(ANGL)=437.169    |
 | E(IMPR)=92.473     E(VDW )=16.460     E(CDIH)=31.802     E(NOE )=27.329     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1710.176        E(kin)=784.892       temperature=978.874    |
 | Etotal =925.283    grad(E)=97.409     E(BOND)=315.527    E(ANGL)=422.623    |
 | E(IMPR)=112.860    E(VDW )=16.987     E(CDIH)=31.475     E(NOE )=25.811     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1690.888        E(kin)=815.494       temperature=1017.039   |
 | Etotal =875.394    grad(E)=93.788     E(BOND)=266.413    E(ANGL)=437.103    |
 | E(IMPR)=108.565    E(VDW )=15.543     E(CDIH)=33.456     E(NOE )=14.313     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1691.869        E(kin)=829.710       temperature=1034.768   |
 | Etotal =862.160    grad(E)=91.142     E(BOND)=296.881    E(ANGL)=371.763    |
 | E(IMPR)=117.783    E(VDW )=14.197     E(CDIH)=43.561     E(NOE )=17.975     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1691.470        E(kin)=759.935       temperature=947.749    |
 | Etotal =931.534    grad(E)=98.040     E(BOND)=313.260    E(ANGL)=420.814    |
 | E(IMPR)=124.082    E(VDW )=14.442     E(CDIH)=42.358     E(NOE )=16.579     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1700.917        E(kin)=748.988       temperature=934.097    |
 | Etotal =951.929    grad(E)=97.191     E(BOND)=343.160    E(ANGL)=406.243    |
 | E(IMPR)=129.651    E(VDW )=14.784     E(CDIH)=37.277     E(NOE )=20.813     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1721.568        E(kin)=747.637       temperature=932.412    |
 | Etotal =973.931    grad(E)=102.872    E(BOND)=283.221    E(ANGL)=505.028    |
 | E(IMPR)=117.693    E(VDW )=15.731     E(CDIH)=37.981     E(NOE )=14.277     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1690.873        E(kin)=791.520       temperature=987.139    |
 | Etotal =899.353    grad(E)=99.469     E(BOND)=294.725    E(ANGL)=422.672    |
 | E(IMPR)=113.286    E(VDW )=15.744     E(CDIH)=36.197     E(NOE )=16.729     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1696.507        E(kin)=757.649       temperature=944.898    |
 | Etotal =938.857    grad(E)=95.685     E(BOND)=318.784    E(ANGL)=433.233    |
 | E(IMPR)=99.633     E(VDW )=15.046     E(CDIH)=37.938     E(NOE )=34.223     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1692.588        E(kin)=793.747       temperature=989.917    |
 | Etotal =898.841    grad(E)=99.005     E(BOND)=307.481    E(ANGL)=419.377    |
 | E(IMPR)=106.763    E(VDW )=16.294     E(CDIH)=29.985     E(NOE )=18.940     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1679.314        E(kin)=820.636       temperature=1023.452   |
 | Etotal =858.678    grad(E)=91.277     E(BOND)=293.078    E(ANGL)=392.974    |
 | E(IMPR)=100.098    E(VDW )=17.779     E(CDIH)=39.757     E(NOE )=14.992     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1733.215        E(kin)=822.221       temperature=1025.429   |
 | Etotal =910.994    grad(E)=100.218    E(BOND)=297.720    E(ANGL)=414.427    |
 | E(IMPR)=120.363    E(VDW )=17.827     E(CDIH)=43.833     E(NOE )=16.824     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1722.240        E(kin)=771.069       temperature=961.634    |
 | Etotal =951.172    grad(E)=97.426     E(BOND)=320.436    E(ANGL)=438.088    |
 | E(IMPR)=119.534    E(VDW )=17.141     E(CDIH)=41.929     E(NOE )=14.043     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1725.153        E(kin)=774.215       temperature=965.558    |
 | Etotal =950.938    grad(E)=99.424     E(BOND)=322.105    E(ANGL)=448.062    |
 | E(IMPR)=108.088    E(VDW )=15.673     E(CDIH)=36.880     E(NOE )=20.129     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1708.543        E(kin)=815.744       temperature=1017.351   |
 | Etotal =892.799    grad(E)=99.117     E(BOND)=278.275    E(ANGL)=426.922    |
 | E(IMPR)=118.259    E(VDW )=15.899     E(CDIH)=30.492     E(NOE )=22.952     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1683.955        E(kin)=800.156       temperature=997.910    |
 | Etotal =883.799    grad(E)=98.413     E(BOND)=310.637    E(ANGL)=398.596    |
 | E(IMPR)=113.011    E(VDW )=15.123     E(CDIH)=24.883     E(NOE )=21.549     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1710.434        E(kin)=788.435       temperature=983.292    |
 | Etotal =922.000    grad(E)=99.572     E(BOND)=308.993    E(ANGL)=444.763    |
 | E(IMPR)=100.830    E(VDW )=15.543     E(CDIH)=25.030     E(NOE )=26.840     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1712.503        E(kin)=805.246       temperature=1004.259   |
 | Etotal =907.256    grad(E)=100.427    E(BOND)=281.852    E(ANGL)=440.880    |
 | E(IMPR)=112.847    E(VDW )=16.341     E(CDIH)=30.876     E(NOE )=24.461     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1703.033        E(kin)=809.184       temperature=1009.169   |
 | Etotal =893.849    grad(E)=99.469     E(BOND)=295.501    E(ANGL)=421.433    |
 | E(IMPR)=99.269     E(VDW )=17.479     E(CDIH)=42.441     E(NOE )=17.727     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1708.197        E(kin)=817.001       temperature=1018.918   |
 | Etotal =891.196    grad(E)=99.030     E(BOND)=278.015    E(ANGL)=439.755    |
 | E(IMPR)=97.600     E(VDW )=17.801     E(CDIH)=39.758     E(NOE )=18.267     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1736.844        E(kin)=762.507       temperature=950.956    |
 | Etotal =974.337    grad(E)=103.135    E(BOND)=329.414    E(ANGL)=470.940    |
 | E(IMPR)=99.771     E(VDW )=16.768     E(CDIH)=45.441     E(NOE )=12.003     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1678.277        E(kin)=844.958       temperature=1053.785   |
 | Etotal =833.320    grad(E)=89.285     E(BOND)=252.112    E(ANGL)=414.255    |
 | E(IMPR)=94.975     E(VDW )=16.085     E(CDIH)=41.568     E(NOE )=14.324     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1695.122        E(kin)=778.763       temperature=971.231    |
 | Etotal =916.359    grad(E)=97.871     E(BOND)=285.235    E(ANGL)=446.867    |
 | E(IMPR)=119.731    E(VDW )=15.711     E(CDIH)=36.328     E(NOE )=12.487     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1684.322        E(kin)=798.476       temperature=995.815    |
 | Etotal =885.846    grad(E)=95.724     E(BOND)=277.633    E(ANGL)=425.414    |
 | E(IMPR)=106.394    E(VDW )=14.999     E(CDIH)=28.058     E(NOE )=33.347     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1714.924        E(kin)=805.288       temperature=1004.311   |
 | Etotal =909.635    grad(E)=97.729     E(BOND)=340.599    E(ANGL)=389.955    |
 | E(IMPR)=104.956    E(VDW )=15.102     E(CDIH)=28.576     E(NOE )=30.448     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1712.770        E(kin)=849.681       temperature=1059.675   |
 | Etotal =863.090    grad(E)=94.980     E(BOND)=264.150    E(ANGL)=405.398    |
 | E(IMPR)=110.195    E(VDW )=15.621     E(CDIH)=40.988     E(NOE )=26.737     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1696.579        E(kin)=819.603       temperature=1022.164   |
 | Etotal =876.976    grad(E)=93.862     E(BOND)=280.736    E(ANGL)=424.283    |
 | E(IMPR)=94.553     E(VDW )=15.565     E(CDIH)=41.329     E(NOE )=20.511     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1723.395        E(kin)=834.043       temperature=1040.172   |
 | Etotal =889.352    grad(E)=99.481     E(BOND)=283.841    E(ANGL)=434.132    |
 | E(IMPR)=92.183     E(VDW )=14.219     E(CDIH)=46.877     E(NOE )=18.100     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1712.461        E(kin)=784.338       temperature=978.182    |
 | Etotal =928.123    grad(E)=102.661    E(BOND)=318.390    E(ANGL)=447.233    |
 | E(IMPR)=95.516     E(VDW )=14.738     E(CDIH)=37.616     E(NOE )=14.631     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1701.597        E(kin)=821.722       temperature=1024.806   |
 | Etotal =879.874    grad(E)=94.806     E(BOND)=260.095    E(ANGL)=441.304    |
 | E(IMPR)=113.516    E(VDW )=14.968     E(CDIH)=31.726     E(NOE )=18.266     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1716.376        E(kin)=773.305       temperature=964.423    |
 | Etotal =943.071    grad(E)=100.900    E(BOND)=331.721    E(ANGL)=445.899    |
 | E(IMPR)=96.938     E(VDW )=13.979     E(CDIH)=29.679     E(NOE )=24.856     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1701.782        E(kin)=825.930       temperature=1030.054   |
 | Etotal =875.852    grad(E)=102.033    E(BOND)=304.245    E(ANGL)=392.601    |
 | E(IMPR)=109.108    E(VDW )=14.716     E(CDIH)=26.782     E(NOE )=28.400     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1687.116        E(kin)=797.494       temperature=994.591    |
 | Etotal =889.621    grad(E)=100.441    E(BOND)=314.529    E(ANGL)=384.510    |
 | E(IMPR)=127.061    E(VDW )=13.843     E(CDIH)=30.547     E(NOE )=19.131     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1697.433        E(kin)=797.242       temperature=994.276    |
 | Etotal =900.191    grad(E)=101.411    E(BOND)=292.968    E(ANGL)=423.438    |
 | E(IMPR)=108.461    E(VDW )=13.588     E(CDIH)=35.585     E(NOE )=26.151     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1710.660        E(kin)=749.358       temperature=934.558    |
 | Etotal =961.302    grad(E)=104.512    E(BOND)=318.367    E(ANGL)=443.454    |
 | E(IMPR)=129.264    E(VDW )=15.008     E(CDIH)=32.039     E(NOE )=23.171     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1679.367        E(kin)=777.720       temperature=969.929    |
 | Etotal =901.647    grad(E)=101.430    E(BOND)=267.206    E(ANGL)=457.383    |
 | E(IMPR)=111.318    E(VDW )=15.750     E(CDIH)=33.253     E(NOE )=16.736     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1680.770        E(kin)=815.205       temperature=1016.679   |
 | Etotal =865.565    grad(E)=97.167     E(BOND)=272.707    E(ANGL)=418.333    |
 | E(IMPR)=103.750    E(VDW )=15.560     E(CDIH)=35.949     E(NOE )=19.266     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1722.416        E(kin)=785.754       temperature=979.949    |
 | Etotal =936.662    grad(E)=103.891    E(BOND)=294.258    E(ANGL)=446.151    |
 | E(IMPR)=126.829    E(VDW )=18.268     E(CDIH)=38.782     E(NOE )=12.375     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1687.417        E(kin)=809.861       temperature=1010.014   |
 | Etotal =877.556    grad(E)=98.051     E(BOND)=317.667    E(ANGL)=390.780    |
 | E(IMPR)=101.211    E(VDW )=17.369     E(CDIH)=34.524     E(NOE )=16.004     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1678.122        E(kin)=795.105       temperature=991.611    |
 | Etotal =883.017    grad(E)=97.731     E(BOND)=293.638    E(ANGL)=395.880    |
 | E(IMPR)=121.735    E(VDW )=18.458     E(CDIH)=26.754     E(NOE )=26.553     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1709.674        E(kin)=812.384       temperature=1013.161   |
 | Etotal =897.290    grad(E)=102.018    E(BOND)=275.275    E(ANGL)=423.053    |
 | E(IMPR)=129.710    E(VDW )=17.610     E(CDIH)=21.814     E(NOE )=29.827     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1689.007        E(kin)=842.187       temperature=1050.329   |
 | Etotal =846.820    grad(E)=101.208    E(BOND)=268.124    E(ANGL)=410.033    |
 | E(IMPR)=119.797    E(VDW )=16.150     E(CDIH)=24.881     E(NOE )=7.834      |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1682.963        E(kin)=796.700       temperature=993.600    |
 | Etotal =886.263    grad(E)=99.038     E(BOND)=300.668    E(ANGL)=402.953    |
 | E(IMPR)=116.819    E(VDW )=15.835     E(CDIH)=32.779     E(NOE )=17.208     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1702.389        E(kin)=838.804       temperature=1046.110   |
 | Etotal =863.585    grad(E)=99.928     E(BOND)=312.564    E(ANGL)=385.966    |
 | E(IMPR)=95.424     E(VDW )=15.137     E(CDIH)=34.270     E(NOE )=20.224     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1673.923        E(kin)=792.752       temperature=988.676    |
 | Etotal =881.172    grad(E)=95.541     E(BOND)=288.631    E(ANGL)=428.138    |
 | E(IMPR)=98.452     E(VDW )=15.041     E(CDIH)=28.961     E(NOE )=21.948     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1679.940        E(kin)=815.291       temperature=1016.785   |
 | Etotal =864.650    grad(E)=98.233     E(BOND)=276.076    E(ANGL)=423.269    |
 | E(IMPR)=105.729    E(VDW )=15.452     E(CDIH)=29.126     E(NOE )=14.997     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1701.083        E(kin)=781.539       temperature=974.692    |
 | Etotal =919.543    grad(E)=104.524    E(BOND)=344.052    E(ANGL)=404.033    |
 | E(IMPR)=107.804    E(VDW )=15.575     E(CDIH)=30.937     E(NOE )=17.143     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1683.652        E(kin)=809.042       temperature=1008.992   |
 | Etotal =874.611    grad(E)=97.321     E(BOND)=329.345    E(ANGL)=401.292    |
 | E(IMPR)=81.936     E(VDW )=14.688     E(CDIH)=30.168     E(NOE )=17.182     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1675.729        E(kin)=806.561       temperature=1005.898   |
 | Etotal =869.168    grad(E)=96.914     E(BOND)=304.883    E(ANGL)=410.685    |
 | E(IMPR)=88.679     E(VDW )=14.160     E(CDIH)=29.351     E(NOE )=21.410     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1690.275        E(kin)=803.652       temperature=1002.270   |
 | Etotal =886.623    grad(E)=99.988     E(BOND)=302.289    E(ANGL)=411.065    |
 | E(IMPR)=117.808    E(VDW )=14.756     E(CDIH)=29.421     E(NOE )=11.284     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1668.710        E(kin)=793.936       temperature=990.153    |
 | Etotal =874.774    grad(E)=96.169     E(BOND)=311.534    E(ANGL)=407.300    |
 | E(IMPR)=93.494     E(VDW )=15.417     E(CDIH)=33.321     E(NOE )=13.707     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1688.546        E(kin)=823.543       temperature=1027.077   |
 | Etotal =865.003    grad(E)=97.268     E(BOND)=293.144    E(ANGL)=396.194    |
 | E(IMPR)=101.756    E(VDW )=15.032     E(CDIH)=45.077     E(NOE )=13.801     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1687.643        E(kin)=763.808       temperature=952.579    |
 | Etotal =923.835    grad(E)=99.903     E(BOND)=296.733    E(ANGL)=462.439    |
 | E(IMPR)=90.678     E(VDW )=14.866     E(CDIH)=38.074     E(NOE )=21.045     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1692.320        E(kin)=814.533       temperature=1015.841   |
 | Etotal =877.786    grad(E)=100.115    E(BOND)=262.074    E(ANGL)=446.765    |
 | E(IMPR)=93.826     E(VDW )=14.989     E(CDIH)=42.625     E(NOE )=17.507     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1724.149        E(kin)=787.089       temperature=981.614    |
 | Etotal =937.060    grad(E)=100.264    E(BOND)=323.312    E(ANGL)=392.452    |
 | E(IMPR)=128.219    E(VDW )=17.015     E(CDIH)=53.080     E(NOE )=22.982     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1721.814        E(kin)=840.799       temperature=1048.598   |
 | Etotal =881.015    grad(E)=97.128     E(BOND)=295.950    E(ANGL)=404.168    |
 | E(IMPR)=94.327     E(VDW )=15.838     E(CDIH)=52.025     E(NOE )=18.708     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1743.078        E(kin)=766.838       temperature=956.358    |
 | Etotal =976.240    grad(E)=102.223    E(BOND)=302.588    E(ANGL)=464.712    |
 | E(IMPR)=97.890     E(VDW )=16.904     E(CDIH)=62.851     E(NOE )=31.294     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1727.592        E(kin)=822.956       temperature=1026.346   |
 | Etotal =904.636    grad(E)=96.496     E(BOND)=280.709    E(ANGL)=417.904    |
 | E(IMPR)=112.868    E(VDW )=16.942     E(CDIH)=55.992     E(NOE )=20.220     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1721.316        E(kin)=830.234       temperature=1035.422   |
 | Etotal =891.081    grad(E)=99.754     E(BOND)=301.477    E(ANGL)=397.333    |
 | E(IMPR)=105.694    E(VDW )=17.282     E(CDIH)=51.718     E(NOE )=17.578     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1717.508        E(kin)=811.031       temperature=1011.472   |
 | Etotal =906.477    grad(E)=96.977     E(BOND)=320.859    E(ANGL)=360.557    |
 | E(IMPR)=134.868    E(VDW )=17.205     E(CDIH)=55.084     E(NOE )=17.904     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1734.191        E(kin)=804.228       temperature=1002.989   |
 | Etotal =929.962    grad(E)=99.732     E(BOND)=301.768    E(ANGL)=417.365    |
 | E(IMPR)=119.789    E(VDW )=17.649     E(CDIH)=51.502     E(NOE )=21.889     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1721.425        E(kin)=819.039       temperature=1021.460   |
 | Etotal =902.386    grad(E)=98.581     E(BOND)=300.146    E(ANGL)=407.784    |
 | E(IMPR)=113.533    E(VDW )=17.691     E(CDIH)=52.327     E(NOE )=10.904     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1709.696        E(kin)=782.644       temperature=976.070    |
 | Etotal =927.052    grad(E)=99.427     E(BOND)=276.282    E(ANGL)=440.545    |
 | E(IMPR)=126.553    E(VDW )=18.338     E(CDIH)=42.535     E(NOE )=22.798     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1703.207        E(kin)=817.111       temperature=1019.056   |
 | Etotal =886.096    grad(E)=99.347     E(BOND)=279.754    E(ANGL)=398.955    |
 | E(IMPR)=131.967    E(VDW )=18.416     E(CDIH)=41.923     E(NOE )=15.080     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1702.673        E(kin)=827.373       temperature=1031.853   |
 | Etotal =875.301    grad(E)=97.335     E(BOND)=296.454    E(ANGL)=410.498    |
 | E(IMPR)=97.692     E(VDW )=17.984     E(CDIH)=39.431     E(NOE )=13.242     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1691.939        E(kin)=832.669       temperature=1038.459   |
 | Etotal =859.270    grad(E)=94.664     E(BOND)=279.550    E(ANGL)=402.594    |
 | E(IMPR)=102.224    E(VDW )=17.609     E(CDIH)=40.802     E(NOE )=16.492     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1681.680        E(kin)=797.424       temperature=994.504    |
 | Etotal =884.256    grad(E)=96.261     E(BOND)=303.045    E(ANGL)=412.433    |
 | E(IMPR)=97.846     E(VDW )=16.337     E(CDIH)=36.954     E(NOE )=17.641     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1693.858        E(kin)=801.232       temperature=999.252    |
 | Etotal =892.627    grad(E)=100.307    E(BOND)=305.768    E(ANGL)=413.533    |
 | E(IMPR)=111.155    E(VDW )=16.157     E(CDIH)=32.730     E(NOE )=13.284     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1678.436        E(kin)=803.292       temperature=1001.822   |
 | Etotal =875.143    grad(E)=99.220     E(BOND)=335.156    E(ANGL)=371.492    |
 | E(IMPR)=95.908     E(VDW )=16.039     E(CDIH)=37.549     E(NOE )=18.999     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1677.421        E(kin)=826.880       temperature=1031.239   |
 | Etotal =850.541    grad(E)=91.125     E(BOND)=296.429    E(ANGL)=404.316    |
 | E(IMPR)=89.341     E(VDW )=16.328     E(CDIH)=27.816     E(NOE )=16.312     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1687.489        E(kin)=772.432       temperature=963.335    |
 | Etotal =915.057    grad(E)=100.822    E(BOND)=290.007    E(ANGL)=448.050    |
 | E(IMPR)=100.714    E(VDW )=15.178     E(CDIH)=29.010     E(NOE )=32.098     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1729.145        E(kin)=807.959       temperature=1007.642   |
 | Etotal =921.185    grad(E)=101.461    E(BOND)=304.139    E(ANGL)=443.686    |
 | E(IMPR)=102.365    E(VDW )=15.743     E(CDIH)=31.854     E(NOE )=23.398     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1674.900        E(kin)=832.827       temperature=1038.656   |
 | Etotal =842.072    grad(E)=90.583     E(BOND)=296.045    E(ANGL)=387.255    |
 | E(IMPR)=98.545     E(VDW )=14.094     E(CDIH)=28.800     E(NOE )=17.333     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2936.422        E(kin)=828.837       temperature=1033.679   |
 | Etotal =2107.585   grad(E)=121.746    E(BOND)=293.611    E(ANGL)=386.931    |
 | E(IMPR)=104.080    E(VDW )=9.043      E(CDIH)=1300.863   E(NOE )=13.057     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1539.957        E(kin)=766.396       temperature=955.807    |
 | Etotal =773.561    grad(E)=75.554     E(BOND)=165.608    E(ANGL)=353.818    |
 | E(IMPR)=111.659    E(VDW )=17.744     E(CDIH)=43.033     E(NOE )=81.698     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00611     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1546.162        E(kin)=766.396       temperature=955.807    |
 | Etotal =779.765    grad(E)=75.553     E(BOND)=165.608    E(ANGL)=353.818    |
 | E(IMPR)=111.659    E(VDW )=23.949     E(CDIH)=43.033     E(NOE )=81.698     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1461.213        E(kin)=666.390       temperature=831.085    |
 | Etotal =794.823    grad(E)=78.764     E(BOND)=222.836    E(ANGL)=356.268    |
 | E(IMPR)=80.538     E(VDW )=11.744     E(CDIH)=48.152     E(NOE )=75.285     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.923427     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1465.047        E(kin)=666.390       temperature=831.085    |
 | Etotal =798.657    grad(E)=78.767     E(BOND)=222.836    E(ANGL)=356.268    |
 | E(IMPR)=80.538     E(VDW )=15.579     E(CDIH)=48.152     E(NOE )=75.285     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1490.510        E(kin)=710.763       temperature=886.425    |
 | Etotal =779.747    grad(E)=76.733     E(BOND)=199.541    E(ANGL)=345.817    |
 | E(IMPR)=86.311     E(VDW )=17.294     E(CDIH)=44.842     E(NOE )=85.942     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04285     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1496.127        E(kin)=710.763       temperature=886.425    |
 | Etotal =785.363    grad(E)=76.735     E(BOND)=199.541    E(ANGL)=345.817    |
 | E(IMPR)=86.311     E(VDW )=22.911     E(CDIH)=44.842     E(NOE )=85.942     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1359.794        E(kin)=634.080       temperature=790.789    |
 | Etotal =725.714    grad(E)=74.566     E(BOND)=199.849    E(ANGL)=304.071    |
 | E(IMPR)=82.711     E(VDW )=19.755     E(CDIH)=41.746     E(NOE )=77.582     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988487     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1365.987        E(kin)=634.080       temperature=790.789    |
 | Etotal =731.907    grad(E)=74.569     E(BOND)=199.849    E(ANGL)=304.071    |
 | E(IMPR)=82.711     E(VDW )=25.948     E(CDIH)=41.746     E(NOE )=77.582     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1289.750        E(kin)=638.478       temperature=796.274    |
 | Etotal =651.273    grad(E)=72.073     E(BOND)=192.785    E(ANGL)=283.300    |
 | E(IMPR)=70.296     E(VDW )=23.768     E(CDIH)=25.041     E(NOE )=56.083     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06170     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1297.141        E(kin)=638.478       temperature=796.274    |
 | Etotal =658.663    grad(E)=72.075     E(BOND)=192.785    E(ANGL)=283.300    |
 | E(IMPR)=70.296     E(VDW )=31.158     E(CDIH)=25.041     E(NOE )=56.083     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1180.708        E(kin)=549.108       temperature=684.818    |
 | Etotal =631.600    grad(E)=71.321     E(BOND)=173.537    E(ANGL)=280.073    |
 | E(IMPR)=83.606     E(VDW )=30.333     E(CDIH)=24.755     E(NOE )=39.296     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.978311     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1190.084        E(kin)=549.108       temperature=684.818    |
 | Etotal =640.976    grad(E)=71.327     E(BOND)=173.537    E(ANGL)=280.073    |
 | E(IMPR)=83.606     E(VDW )=39.709     E(CDIH)=24.755     E(NOE )=39.296     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1125.208        E(kin)=516.884       temperature=644.629    |
 | Etotal =608.324    grad(E)=68.797     E(BOND)=166.711    E(ANGL)=287.358    |
 | E(IMPR)=59.069     E(VDW )=21.977     E(CDIH)=31.694     E(NOE )=41.516     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991737     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1131.091        E(kin)=516.884       temperature=644.629    |
 | Etotal =614.207    grad(E)=68.799     E(BOND)=166.711    E(ANGL)=287.358    |
 | E(IMPR)=59.069     E(VDW )=27.859     E(CDIH)=31.694     E(NOE )=41.516     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1064.187        E(kin)=480.922       temperature=599.779    |
 | Etotal =583.266    grad(E)=69.917     E(BOND)=154.163    E(ANGL)=267.797    |
 | E(IMPR)=56.871     E(VDW )=37.238     E(CDIH)=37.956     E(NOE )=29.241     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999631     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1075.247        E(kin)=480.922       temperature=599.779    |
 | Etotal =594.325    grad(E)=69.928     E(BOND)=154.163    E(ANGL)=267.797    |
 | E(IMPR)=56.871     E(VDW )=48.297     E(CDIH)=37.956     E(NOE )=29.241     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=972.534         E(kin)=453.495       temperature=565.574    |
 | Etotal =519.039    grad(E)=65.730     E(BOND)=149.247    E(ANGL)=209.201    |
 | E(IMPR)=57.313     E(VDW )=23.139     E(CDIH)=22.273     E(NOE )=57.866     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02832     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=978.118         E(kin)=453.495       temperature=565.574    |
 | Etotal =524.623    grad(E)=65.741     E(BOND)=149.247    E(ANGL)=209.201    |
 | E(IMPR)=57.313     E(VDW )=28.723     E(CDIH)=22.273     E(NOE )=57.866     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=907.194         E(kin)=410.296       temperature=511.698    |
 | Etotal =496.898    grad(E)=66.720     E(BOND)=114.284    E(ANGL)=224.069    |
 | E(IMPR)=55.864     E(VDW )=28.318     E(CDIH)=14.008     E(NOE )=60.356     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02340     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=913.704         E(kin)=410.296       temperature=511.698    |
 | Etotal =503.408    grad(E)=66.736     E(BOND)=114.284    E(ANGL)=224.069    |
 | E(IMPR)=55.864     E(VDW )=34.828     E(CDIH)=14.008     E(NOE )=60.356     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=833.979         E(kin)=371.357       temperature=463.136    |
 | Etotal =462.622    grad(E)=61.028     E(BOND)=117.187    E(ANGL)=177.188    |
 | E(IMPR)=63.925     E(VDW )=25.938     E(CDIH)=18.197     E(NOE )=60.187     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02919     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=838.831         E(kin)=371.357       temperature=463.136    |
 | Etotal =467.474    grad(E)=61.048     E(BOND)=117.187    E(ANGL)=177.188    |
 | E(IMPR)=63.925     E(VDW )=30.790     E(CDIH)=18.197     E(NOE )=60.187     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=746.736         E(kin)=326.928       temperature=407.727    |
 | Etotal =419.808    grad(E)=55.236     E(BOND)=108.540    E(ANGL)=182.418    |
 | E(IMPR)=41.886     E(VDW )=20.873     E(CDIH)=19.170     E(NOE )=46.920     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01932     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=749.702         E(kin)=326.928       temperature=407.727    |
 | Etotal =422.774    grad(E)=55.249     E(BOND)=108.540    E(ANGL)=182.418    |
 | E(IMPR)=41.886     E(VDW )=23.839     E(CDIH)=19.170     E(NOE )=46.920     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=667.836         E(kin)=283.267       temperature=353.275    |
 | Etotal =384.569    grad(E)=55.554     E(BOND)=98.972     E(ANGL)=161.667    |
 | E(IMPR)=41.749     E(VDW )=19.422     E(CDIH)=19.057     E(NOE )=43.703     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00936     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=670.435         E(kin)=283.267       temperature=353.275    |
 | Etotal =387.168    grad(E)=55.546     E(BOND)=98.972     E(ANGL)=161.667    |
 | E(IMPR)=41.749     E(VDW )=22.021     E(CDIH)=19.057     E(NOE )=43.703     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=589.897         E(kin)=236.780       temperature=295.299    |
 | Etotal =353.117    grad(E)=52.557     E(BOND)=94.627     E(ANGL)=140.888    |
 | E(IMPR)=26.295     E(VDW )=20.350     E(CDIH)=13.865     E(NOE )=57.092     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.984331     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=592.438         E(kin)=236.780       temperature=295.299    |
 | Etotal =355.658    grad(E)=52.571     E(BOND)=94.627     E(ANGL)=140.888    |
 | E(IMPR)=26.295     E(VDW )=22.891     E(CDIH)=13.865     E(NOE )=57.092     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=514.633         E(kin)=185.351       temperature=231.159    |
 | Etotal =329.282    grad(E)=50.840     E(BOND)=82.291     E(ANGL)=113.494    |
 | E(IMPR)=38.135     E(VDW )=15.728     E(CDIH)=14.629     E(NOE )=65.006     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.924638     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=514.490         E(kin)=185.351       temperature=231.159    |
 | Etotal =329.139    grad(E)=50.884     E(BOND)=82.291     E(ANGL)=113.494    |
 | E(IMPR)=38.135     E(VDW )=15.585     E(CDIH)=14.629     E(NOE )=65.006     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=425.867         E(kin)=164.934       temperature=205.696    |
 | Etotal =260.933    grad(E)=42.791     E(BOND)=53.720     E(ANGL)=103.344    |
 | E(IMPR)=23.462     E(VDW )=9.345      E(CDIH)=13.396     E(NOE )=57.666     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02848     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=424.928         E(kin)=164.934       temperature=205.696    |
 | Etotal =259.994    grad(E)=42.781     E(BOND)=53.720     E(ANGL)=103.344    |
 | E(IMPR)=23.462     E(VDW )=8.407      E(CDIH)=13.396     E(NOE )=57.666     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=348.790         E(kin)=120.559       temperature=150.354    |
 | Etotal =228.231    grad(E)=38.627     E(BOND)=47.146     E(ANGL)=85.661     |
 | E(IMPR)=15.129     E(VDW )=5.165      E(CDIH)=12.188     E(NOE )=62.943     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00236     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=347.474         E(kin)=120.559       temperature=150.354    |
 | Etotal =226.915    grad(E)=38.606     E(BOND)=47.146     E(ANGL)=85.661     |
 | E(IMPR)=15.129     E(VDW )=3.849      E(CDIH)=12.188     E(NOE )=62.943     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=261.178         E(kin)=82.037        temperature=102.312    |
 | Etotal =179.141    grad(E)=30.958     E(BOND)=29.944     E(ANGL)=56.060     |
 | E(IMPR)=14.962     E(VDW )=4.330      E(CDIH)=10.532     E(NOE )=63.312     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02312     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =125.509    grad(E)=3.315      E(BOND)=4.593      E(ANGL)=20.724     |
 | E(IMPR)=4.224      E(VDW )=23.896     E(CDIH)=10.247     E(NOE )=61.825     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.113    grad(E)=1.913      E(BOND)=4.366      E(ANGL)=19.975     |
 | E(IMPR)=3.768      E(VDW )=21.675     E(CDIH)=10.247     E(NOE )=61.081     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.280    grad(E)=1.369      E(BOND)=4.391      E(ANGL)=19.609     |
 | E(IMPR)=3.796      E(VDW )=20.669     E(CDIH)=9.516      E(NOE )=61.300     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.967    grad(E)=0.871      E(BOND)=4.171      E(ANGL)=19.035     |
 | E(IMPR)=3.582      E(VDW )=20.385     E(CDIH)=9.461      E(NOE )=61.333     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.344    grad(E)=0.879      E(BOND)=3.844      E(ANGL)=18.483     |
 | E(IMPR)=3.605      E(VDW )=20.231     E(CDIH)=9.804      E(NOE )=61.378     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.713    grad(E)=0.797      E(BOND)=3.820      E(ANGL)=18.179     |
 | E(IMPR)=3.416      E(VDW )=19.922     E(CDIH)=10.071     E(NOE )=61.306     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.186    grad(E)=0.700      E(BOND)=3.858      E(ANGL)=18.259     |
 | E(IMPR)=3.447      E(VDW )=19.615     E(CDIH)=10.105     E(NOE )=60.901     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.640    grad(E)=0.961      E(BOND)=4.006      E(ANGL)=18.400     |
 | E(IMPR)=3.488      E(VDW )=19.148     E(CDIH)=10.176     E(NOE )=60.421     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.076    grad(E)=0.805      E(BOND)=3.679      E(ANGL)=18.339     |
 | E(IMPR)=3.532      E(VDW )=18.893     E(CDIH)=10.241     E(NOE )=60.392     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.603    grad(E)=0.813      E(BOND)=3.538      E(ANGL)=18.497     |
 | E(IMPR)=3.380      E(VDW )=18.424     E(CDIH)=10.707     E(NOE )=60.058     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.180    grad(E)=0.656      E(BOND)=3.459      E(ANGL)=18.229     |
 | E(IMPR)=3.431      E(VDW )=18.552     E(CDIH)=10.995     E(NOE )=59.514     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.870    grad(E)=0.548      E(BOND)=3.544      E(ANGL)=18.128     |
 | E(IMPR)=3.397      E(VDW )=18.660     E(CDIH)=10.644     E(NOE )=59.496     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.672    grad(E)=0.428      E(BOND)=3.521      E(ANGL)=18.192     |
 | E(IMPR)=3.369      E(VDW )=18.572     E(CDIH)=10.424     E(NOE )=59.594     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.468    grad(E)=0.429      E(BOND)=3.542      E(ANGL)=18.277     |
 | E(IMPR)=3.413      E(VDW )=18.447     E(CDIH)=10.671     E(NOE )=59.117     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.307    grad(E)=0.362      E(BOND)=3.566      E(ANGL)=18.191     |
 | E(IMPR)=3.546      E(VDW )=18.357     E(CDIH)=10.959     E(NOE )=58.686     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.133    grad(E)=0.428      E(BOND)=3.731      E(ANGL)=18.471     |
 | E(IMPR)=3.472      E(VDW )=18.078     E(CDIH)=10.948     E(NOE )=58.432     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.924    grad(E)=0.478      E(BOND)=3.647      E(ANGL)=18.306     |
 | E(IMPR)=3.455      E(VDW )=18.067     E(CDIH)=10.828     E(NOE )=58.620     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.622    grad(E)=0.724      E(BOND)=3.893      E(ANGL)=18.297     |
 | E(IMPR)=3.507      E(VDW )=17.630     E(CDIH)=10.711     E(NOE )=58.584     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.295    grad(E)=0.567      E(BOND)=3.804      E(ANGL)=18.314     |
 | E(IMPR)=3.532      E(VDW )=17.620     E(CDIH)=10.645     E(NOE )=58.382     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.028    grad(E)=0.496      E(BOND)=3.721      E(ANGL)=18.250     |
 | E(IMPR)=3.455      E(VDW )=17.298     E(CDIH)=11.021     E(NOE )=58.282     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.800    grad(E)=0.415      E(BOND)=3.721      E(ANGL)=18.184     |
 | E(IMPR)=3.552      E(VDW )=17.228     E(CDIH)=11.282     E(NOE )=57.834     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.654    grad(E)=0.247      E(BOND)=3.771      E(ANGL)=18.170     |
 | E(IMPR)=3.528      E(VDW )=17.077     E(CDIH)=11.232     E(NOE )=57.876     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.550    grad(E)=0.404      E(BOND)=3.820      E(ANGL)=18.187     |
 | E(IMPR)=3.541      E(VDW )=16.939     E(CDIH)=11.109     E(NOE )=57.954     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.373    grad(E)=0.406      E(BOND)=3.807      E(ANGL)=18.206     |
 | E(IMPR)=3.505      E(VDW )=17.040     E(CDIH)=11.083     E(NOE )=57.732     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.210    grad(E)=0.411      E(BOND)=3.818      E(ANGL)=18.158     |
 | E(IMPR)=3.477      E(VDW )=17.145     E(CDIH)=11.050     E(NOE )=57.562     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.053    grad(E)=0.330      E(BOND)=3.703      E(ANGL)=17.974     |
 | E(IMPR)=3.441      E(VDW )=17.074     E(CDIH)=11.053     E(NOE )=57.808     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.952    grad(E)=0.310      E(BOND)=3.732      E(ANGL)=18.073     |
 | E(IMPR)=3.513      E(VDW )=17.000     E(CDIH)=11.205     E(NOE )=57.430     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.864    grad(E)=0.352      E(BOND)=3.740      E(ANGL)=18.105     |
 | E(IMPR)=3.490      E(VDW )=16.863     E(CDIH)=11.265     E(NOE )=57.401     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.748    grad(E)=0.440      E(BOND)=3.739      E(ANGL)=18.153     |
 | E(IMPR)=3.446      E(VDW )=16.759     E(CDIH)=11.136     E(NOE )=57.514     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.620    grad(E)=0.356      E(BOND)=3.786      E(ANGL)=18.223     |
 | E(IMPR)=3.470      E(VDW )=16.693     E(CDIH)=11.128     E(NOE )=57.320     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.503    grad(E)=0.325      E(BOND)=3.704      E(ANGL)=18.190     |
 | E(IMPR)=3.483      E(VDW )=16.655     E(CDIH)=11.001     E(NOE )=57.470     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.427    grad(E)=0.219      E(BOND)=3.590      E(ANGL)=18.175     |
 | E(IMPR)=3.455      E(VDW )=16.686     E(CDIH)=10.895     E(NOE )=57.627     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.354    grad(E)=0.298      E(BOND)=3.588      E(ANGL)=18.117     |
 | E(IMPR)=3.449      E(VDW )=16.623     E(CDIH)=11.049     E(NOE )=57.528     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.286    grad(E)=0.298      E(BOND)=3.596      E(ANGL)=18.170     |
 | E(IMPR)=3.454      E(VDW )=16.624     E(CDIH)=11.082     E(NOE )=57.360     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.202    grad(E)=0.325      E(BOND)=3.659      E(ANGL)=18.174     |
 | E(IMPR)=3.412      E(VDW )=16.588     E(CDIH)=10.954     E(NOE )=57.416     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.105    grad(E)=0.423      E(BOND)=3.626      E(ANGL)=18.135     |
 | E(IMPR)=3.466      E(VDW )=16.561     E(CDIH)=11.003     E(NOE )=57.314     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.986    grad(E)=0.394      E(BOND)=3.630      E(ANGL)=18.207     |
 | E(IMPR)=3.416      E(VDW )=16.549     E(CDIH)=11.089     E(NOE )=57.094     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.863    grad(E)=0.346      E(BOND)=3.710      E(ANGL)=18.238     |
 | E(IMPR)=3.385      E(VDW )=16.577     E(CDIH)=10.902     E(NOE )=57.051     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.724    grad(E)=0.352      E(BOND)=3.681      E(ANGL)=18.207     |
 | E(IMPR)=3.386      E(VDW )=16.407     E(CDIH)=10.853     E(NOE )=57.189     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.626    grad(E)=0.303      E(BOND)=3.654      E(ANGL)=18.170     |
 | E(IMPR)=3.421      E(VDW )=16.374     E(CDIH)=10.887     E(NOE )=57.120     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.082 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.082  E(NOE)=  41.601

 NOEPRI: RMS diff. =   0.084,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.084,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.835850E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.654  Energy=    0.009 C=    1.000 Equil=  -70.065 Delta=   -5.411
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.930  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.832
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.729
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.72871     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.366505E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.490
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.490431     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.396
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.396349     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_63.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_63.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    64.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.140675768E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.19444     -0.36145      0.06561
         ang. mom. [amu A/ps]  :  -7836.27757  13676.79053-121192.98160
         kin. ener. [Kcal/mol] :      5.55343
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1544.854        E(kin)=765.326       temperature=954.472    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1990.315        E(kin)=820.126       temperature=1022.815   |
 | Etotal =1170.189   grad(E)=58.586     E(BOND)=229.425    E(ANGL)=408.072    |
 | E(IMPR)=61.214     E(VDW )=12.262     E(CDIH)=159.515    E(NOE )=299.702    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1794.349        E(kin)=789.113       temperature=984.138    |
 | Etotal =1005.237   grad(E)=55.124     E(BOND)=196.838    E(ANGL)=380.734    |
 | E(IMPR)=89.049     E(VDW )=13.379     E(CDIH)=131.177    E(NOE )=194.061    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1774.514        E(kin)=805.614       temperature=1004.717   |
 | Etotal =968.900    grad(E)=53.303     E(BOND)=179.110    E(ANGL)=411.560    |
 | E(IMPR)=69.001     E(VDW )=16.783     E(CDIH)=123.860    E(NOE )=168.587    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1710.119        E(kin)=789.008       temperature=984.008    |
 | Etotal =921.111    grad(E)=56.426     E(BOND)=198.664    E(ANGL)=361.790    |
 | E(IMPR)=77.801     E(VDW )=18.456     E(CDIH)=101.098    E(NOE )=163.303    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1713.388        E(kin)=747.075       temperature=931.711    |
 | Etotal =966.313    grad(E)=54.022     E(BOND)=211.781    E(ANGL)=376.960    |
 | E(IMPR)=106.525    E(VDW )=18.692     E(CDIH)=92.489     E(NOE )=159.865    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1737.158        E(kin)=802.867       temperature=1001.292   |
 | Etotal =934.290    grad(E)=51.362     E(BOND)=195.114    E(ANGL)=374.894    |
 | E(IMPR)=113.291    E(VDW )=22.995     E(CDIH)=89.442     E(NOE )=138.555    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1692.293        E(kin)=805.608       temperature=1004.710   |
 | Etotal =886.685    grad(E)=52.207     E(BOND)=180.097    E(ANGL)=389.807    |
 | E(IMPR)=74.418     E(VDW )=20.761     E(CDIH)=86.050     E(NOE )=135.553    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1700.278        E(kin)=765.964       temperature=955.268    |
 | Etotal =934.314    grad(E)=52.162     E(BOND)=183.941    E(ANGL)=386.054    |
 | E(IMPR)=87.079     E(VDW )=21.117     E(CDIH)=106.895    E(NOE )=149.229    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1781.740        E(kin)=801.636       temperature=999.756    |
 | Etotal =980.104    grad(E)=53.736     E(BOND)=223.018    E(ANGL)=394.919    |
 | E(IMPR)=69.603     E(VDW )=20.169     E(CDIH)=110.545    E(NOE )=161.850    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1783.482        E(kin)=790.745       temperature=986.174    |
 | Etotal =992.737    grad(E)=54.888     E(BOND)=188.307    E(ANGL)=408.238    |
 | E(IMPR)=100.431    E(VDW )=17.746     E(CDIH)=114.718    E(NOE )=163.297    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1823.659        E(kin)=798.712       temperature=996.110    |
 | Etotal =1024.946   grad(E)=55.271     E(BOND)=215.346    E(ANGL)=430.370    |
 | E(IMPR)=101.631    E(VDW )=16.688     E(CDIH)=107.161    E(NOE )=153.749    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1732.960        E(kin)=824.848       temperature=1028.705   |
 | Etotal =908.111    grad(E)=53.252     E(BOND)=189.215    E(ANGL)=418.987    |
 | E(IMPR)=76.245     E(VDW )=15.604     E(CDIH)=96.442     E(NOE )=111.618    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1648.517        E(kin)=833.656       temperature=1039.689   |
 | Etotal =814.861    grad(E)=52.172     E(BOND)=182.620    E(ANGL)=373.249    |
 | E(IMPR)=54.369     E(VDW )=16.921     E(CDIH)=122.395    E(NOE )=65.306     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1618.472        E(kin)=844.447       temperature=1053.147   |
 | Etotal =774.026    grad(E)=51.645     E(BOND)=188.532    E(ANGL)=365.537    |
 | E(IMPR)=78.372     E(VDW )=15.322     E(CDIH)=79.621     E(NOE )=46.642     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1529.596        E(kin)=808.707       temperature=1008.575   |
 | Etotal =720.889    grad(E)=49.117     E(BOND)=170.635    E(ANGL)=339.654    |
 | E(IMPR)=82.771     E(VDW )=17.481     E(CDIH)=47.237     E(NOE )=63.110     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1580.868        E(kin)=770.752       temperature=961.240    |
 | Etotal =810.115    grad(E)=54.855     E(BOND)=193.928    E(ANGL)=403.471    |
 | E(IMPR)=100.444    E(VDW )=19.001     E(CDIH)=64.962     E(NOE )=28.309     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1564.868        E(kin)=793.240       temperature=989.285    |
 | Etotal =771.629    grad(E)=53.662     E(BOND)=183.830    E(ANGL)=388.040    |
 | E(IMPR)=94.804     E(VDW )=24.550     E(CDIH)=36.512     E(NOE )=43.893     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1618.223        E(kin)=788.981       temperature=983.974    |
 | Etotal =829.242    grad(E)=52.998     E(BOND)=202.603    E(ANGL)=392.195    |
 | E(IMPR)=93.272     E(VDW )=26.044     E(CDIH)=34.776     E(NOE )=80.352     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1595.154        E(kin)=815.964       temperature=1017.625   |
 | Etotal =779.190    grad(E)=53.402     E(BOND)=209.481    E(ANGL)=372.134    |
 | E(IMPR)=81.928     E(VDW )=30.567     E(CDIH)=31.737     E(NOE )=53.343     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1633.537        E(kin)=779.247       temperature=971.834    |
 | Etotal =854.289    grad(E)=55.828     E(BOND)=218.695    E(ANGL)=426.422    |
 | E(IMPR)=94.838     E(VDW )=33.169     E(CDIH)=56.086     E(NOE )=25.078     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1538.780        E(kin)=839.988       temperature=1047.587   |
 | Etotal =698.792    grad(E)=51.923     E(BOND)=196.104    E(ANGL)=330.918    |
 | E(IMPR)=77.720     E(VDW )=35.231     E(CDIH)=33.226     E(NOE )=25.592     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1582.328        E(kin)=765.314       temperature=954.457    |
 | Etotal =817.014    grad(E)=53.509     E(BOND)=211.713    E(ANGL)=408.918    |
 | E(IMPR)=115.814    E(VDW )=28.046     E(CDIH)=28.368     E(NOE )=24.156     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1569.284        E(kin)=797.504       temperature=994.603    |
 | Etotal =771.780    grad(E)=53.271     E(BOND)=203.394    E(ANGL)=365.290    |
 | E(IMPR)=130.526    E(VDW )=19.581     E(CDIH)=30.716     E(NOE )=22.274     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1563.882        E(kin)=800.953       temperature=998.904    |
 | Etotal =762.930    grad(E)=54.302     E(BOND)=222.177    E(ANGL)=374.512    |
 | E(IMPR)=110.322    E(VDW )=16.436     E(CDIH)=24.257     E(NOE )=15.227     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1518.665        E(kin)=847.275       temperature=1056.675   |
 | Etotal =671.390    grad(E)=52.909     E(BOND)=188.815    E(ANGL)=330.316    |
 | E(IMPR)=86.118     E(VDW )=13.606     E(CDIH)=36.924     E(NOE )=15.611     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1523.417        E(kin)=800.731       temperature=998.627    |
 | Etotal =722.686    grad(E)=53.022     E(BOND)=193.474    E(ANGL)=389.581    |
 | E(IMPR)=67.935     E(VDW )=16.196     E(CDIH)=42.496     E(NOE )=13.004     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1572.933        E(kin)=766.448       temperature=955.871    |
 | Etotal =806.485    grad(E)=54.955     E(BOND)=228.555    E(ANGL)=396.349    |
 | E(IMPR)=81.219     E(VDW )=17.275     E(CDIH)=48.862     E(NOE )=34.226     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1580.602        E(kin)=800.399       temperature=998.213    |
 | Etotal =780.203    grad(E)=54.530     E(BOND)=182.761    E(ANGL)=393.822    |
 | E(IMPR)=94.038     E(VDW )=22.457     E(CDIH)=46.463     E(NOE )=40.662     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1585.652        E(kin)=779.218       temperature=971.798    |
 | Etotal =806.433    grad(E)=55.039     E(BOND)=203.481    E(ANGL)=414.658    |
 | E(IMPR)=104.363    E(VDW )=22.028     E(CDIH)=31.807     E(NOE )=30.096     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1568.367        E(kin)=785.643       temperature=979.810    |
 | Etotal =782.725    grad(E)=57.472     E(BOND)=238.187    E(ANGL)=391.900    |
 | E(IMPR)=88.365     E(VDW )=20.529     E(CDIH)=23.059     E(NOE )=20.685     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1549.143        E(kin)=756.583       temperature=943.569    |
 | Etotal =792.560    grad(E)=55.760     E(BOND)=232.181    E(ANGL)=377.730    |
 | E(IMPR)=98.909     E(VDW )=19.853     E(CDIH)=35.094     E(NOE )=28.793     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1591.771        E(kin)=809.833       temperature=1009.979   |
 | Etotal =781.938    grad(E)=57.238     E(BOND)=221.276    E(ANGL)=385.797    |
 | E(IMPR)=80.575     E(VDW )=23.232     E(CDIH)=41.510     E(NOE )=29.548     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1585.712        E(kin)=749.266       temperature=934.443    |
 | Etotal =836.445    grad(E)=55.798     E(BOND)=216.057    E(ANGL)=405.621    |
 | E(IMPR)=109.916    E(VDW )=26.600     E(CDIH)=35.231     E(NOE )=43.020     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1540.109        E(kin)=792.300       temperature=988.113    |
 | Etotal =747.808    grad(E)=57.401     E(BOND)=215.101    E(ANGL)=374.002    |
 | E(IMPR)=87.237     E(VDW )=24.782     E(CDIH)=31.694     E(NOE )=14.992     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1525.549        E(kin)=793.831       temperature=990.022    |
 | Etotal =731.718    grad(E)=54.766     E(BOND)=215.950    E(ANGL)=346.166    |
 | E(IMPR)=107.409    E(VDW )=25.582     E(CDIH)=22.753     E(NOE )=13.858     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1576.131        E(kin)=812.907       temperature=1013.813   |
 | Etotal =763.224    grad(E)=55.158     E(BOND)=209.731    E(ANGL)=361.884    |
 | E(IMPR)=107.944    E(VDW )=29.332     E(CDIH)=34.692     E(NOE )=19.642     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1577.619        E(kin)=793.056       temperature=989.056    |
 | Etotal =784.564    grad(E)=55.574     E(BOND)=195.650    E(ANGL)=431.297    |
 | E(IMPR)=85.241     E(VDW )=31.393     E(CDIH)=30.944     E(NOE )=10.039     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1600.987        E(kin)=826.822       temperature=1031.167   |
 | Etotal =774.165    grad(E)=57.521     E(BOND)=228.291    E(ANGL)=374.066    |
 | E(IMPR)=88.853     E(VDW )=32.705     E(CDIH)=25.647     E(NOE )=24.603     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1603.450        E(kin)=843.219       temperature=1051.617   |
 | Etotal =760.230    grad(E)=56.375     E(BOND)=218.963    E(ANGL)=377.097    |
 | E(IMPR)=74.525     E(VDW )=35.425     E(CDIH)=31.539     E(NOE )=22.682     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1567.998        E(kin)=814.686       temperature=1016.031   |
 | Etotal =753.312    grad(E)=55.400     E(BOND)=214.784    E(ANGL)=370.225    |
 | E(IMPR)=80.861     E(VDW )=33.900     E(CDIH)=29.657     E(NOE )=23.885     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1551.509        E(kin)=794.568       temperature=990.942    |
 | Etotal =756.941    grad(E)=56.169     E(BOND)=214.318    E(ANGL)=372.204    |
 | E(IMPR)=88.115     E(VDW )=31.668     E(CDIH)=22.768     E(NOE )=27.869     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1568.948        E(kin)=801.922       temperature=1000.113   |
 | Etotal =767.026    grad(E)=57.983     E(BOND)=233.861    E(ANGL)=374.142    |
 | E(IMPR)=75.610     E(VDW )=31.314     E(CDIH)=23.250     E(NOE )=28.849     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1576.736        E(kin)=793.557       temperature=989.680    |
 | Etotal =783.180    grad(E)=56.570     E(BOND)=205.757    E(ANGL)=410.075    |
 | E(IMPR)=85.829     E(VDW )=28.996     E(CDIH)=27.794     E(NOE )=24.729     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1545.521        E(kin)=820.175       temperature=1022.877   |
 | Etotal =725.346    grad(E)=57.767     E(BOND)=231.463    E(ANGL)=314.656    |
 | E(IMPR)=82.988     E(VDW )=27.287     E(CDIH)=50.555     E(NOE )=18.397     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1561.732        E(kin)=779.459       temperature=972.098    |
 | Etotal =782.274    grad(E)=57.774     E(BOND)=226.957    E(ANGL)=380.368    |
 | E(IMPR)=90.535     E(VDW )=25.389     E(CDIH)=43.217     E(NOE )=15.808     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1560.191        E(kin)=847.822       temperature=1057.357   |
 | Etotal =712.369    grad(E)=55.979     E(BOND)=209.476    E(ANGL)=339.222    |
 | E(IMPR)=64.695     E(VDW )=23.652     E(CDIH)=42.482     E(NOE )=32.842     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1566.685        E(kin)=751.511       temperature=937.243    |
 | Etotal =815.174    grad(E)=59.848     E(BOND)=237.127    E(ANGL)=398.000    |
 | E(IMPR)=84.661     E(VDW )=21.079     E(CDIH)=55.180     E(NOE )=19.127     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1586.537        E(kin)=840.897       temperature=1048.721   |
 | Etotal =745.640    grad(E)=57.091     E(BOND)=213.575    E(ANGL)=340.499    |
 | E(IMPR)=78.171     E(VDW )=21.243     E(CDIH)=50.852     E(NOE )=41.300     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1565.923        E(kin)=778.784       temperature=971.256    |
 | Etotal =787.140    grad(E)=56.798     E(BOND)=219.201    E(ANGL)=377.588    |
 | E(IMPR)=98.384     E(VDW )=22.994     E(CDIH)=46.308     E(NOE )=22.665     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1597.965        E(kin)=827.797       temperature=1032.383   |
 | Etotal =770.167    grad(E)=57.735     E(BOND)=212.168    E(ANGL)=398.170    |
 | E(IMPR)=71.265     E(VDW )=23.239     E(CDIH)=41.919     E(NOE )=23.404     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1579.849        E(kin)=820.883       temperature=1023.760   |
 | Etotal =758.966    grad(E)=56.283     E(BOND)=233.932    E(ANGL)=340.302    |
 | E(IMPR)=81.881     E(VDW )=21.746     E(CDIH)=52.622     E(NOE )=28.482     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1573.823        E(kin)=782.371       temperature=975.730    |
 | Etotal =791.452    grad(E)=61.022     E(BOND)=243.411    E(ANGL)=344.669    |
 | E(IMPR)=93.946     E(VDW )=21.569     E(CDIH)=63.265     E(NOE )=24.592     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1554.713        E(kin)=780.982       temperature=973.997    |
 | Etotal =773.731    grad(E)=58.306     E(BOND)=214.028    E(ANGL)=392.469    |
 | E(IMPR)=78.552     E(VDW )=22.926     E(CDIH)=47.243     E(NOE )=18.513     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1577.892        E(kin)=787.619       temperature=982.275    |
 | Etotal =790.274    grad(E)=58.175     E(BOND)=235.327    E(ANGL)=385.966    |
 | E(IMPR)=90.802     E(VDW )=23.950     E(CDIH)=38.442     E(NOE )=15.786     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1572.442        E(kin)=774.836       temperature=966.332    |
 | Etotal =797.606    grad(E)=59.706     E(BOND)=234.383    E(ANGL)=386.059    |
 | E(IMPR)=87.582     E(VDW )=24.661     E(CDIH)=43.692     E(NOE )=21.230     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1557.769        E(kin)=811.639       temperature=1012.232   |
 | Etotal =746.130    grad(E)=59.670     E(BOND)=240.546    E(ANGL)=334.166    |
 | E(IMPR)=80.926     E(VDW )=24.079     E(CDIH)=49.426     E(NOE )=16.985     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1583.304        E(kin)=799.676       temperature=997.311    |
 | Etotal =783.628    grad(E)=57.521     E(BOND)=235.414    E(ANGL)=336.120    |
 | E(IMPR)=87.407     E(VDW )=25.163     E(CDIH)=66.526     E(NOE )=32.998     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1569.395        E(kin)=778.020       temperature=970.303    |
 | Etotal =791.375    grad(E)=59.728     E(BOND)=225.655    E(ANGL)=388.927    |
 | E(IMPR)=93.211     E(VDW )=27.765     E(CDIH)=36.947     E(NOE )=18.869     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1530.540        E(kin)=805.392       temperature=1004.440   |
 | Etotal =725.148    grad(E)=56.759     E(BOND)=211.176    E(ANGL)=364.475    |
 | E(IMPR)=75.409     E(VDW )=23.586     E(CDIH)=36.638     E(NOE )=13.864     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1499.168        E(kin)=787.399       temperature=982.000    |
 | Etotal =711.769    grad(E)=58.910     E(BOND)=219.956    E(ANGL)=336.798    |
 | E(IMPR)=88.523     E(VDW )=21.005     E(CDIH)=29.517     E(NOE )=15.970     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1536.730        E(kin)=809.119       temperature=1009.088   |
 | Etotal =727.612    grad(E)=56.121     E(BOND)=213.553    E(ANGL)=357.690    |
 | E(IMPR)=76.093     E(VDW )=19.003     E(CDIH)=35.083     E(NOE )=26.190     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1557.197        E(kin)=817.753       temperature=1019.857   |
 | Etotal =739.444    grad(E)=56.317     E(BOND)=201.465    E(ANGL)=388.026    |
 | E(IMPR)=75.896     E(VDW )=18.968     E(CDIH)=33.337     E(NOE )=21.752     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1546.919        E(kin)=795.375       temperature=991.948    |
 | Etotal =751.543    grad(E)=60.290     E(BOND)=226.579    E(ANGL)=359.080    |
 | E(IMPR)=96.854     E(VDW )=17.888     E(CDIH)=28.601     E(NOE )=22.541     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1596.621        E(kin)=753.858       temperature=940.170    |
 | Etotal =842.763    grad(E)=62.353     E(BOND)=240.221    E(ANGL)=402.981    |
 | E(IMPR)=102.859    E(VDW )=18.829     E(CDIH)=45.359     E(NOE )=32.514     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1589.918        E(kin)=767.664       temperature=957.388    |
 | Etotal =822.254    grad(E)=60.465     E(BOND)=259.479    E(ANGL)=393.825    |
 | E(IMPR)=90.151     E(VDW )=20.751     E(CDIH)=34.143     E(NOE )=23.906     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1576.619        E(kin)=824.074       temperature=1027.739   |
 | Etotal =752.545    grad(E)=58.962     E(BOND)=236.355    E(ANGL)=350.624    |
 | E(IMPR)=75.799     E(VDW )=20.907     E(CDIH)=45.806     E(NOE )=23.054     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1547.835        E(kin)=772.601       temperature=963.545    |
 | Etotal =775.235    grad(E)=58.765     E(BOND)=244.608    E(ANGL)=371.634    |
 | E(IMPR)=72.006     E(VDW )=22.963     E(CDIH)=43.454     E(NOE )=20.571     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1587.413        E(kin)=760.377       temperature=948.301    |
 | Etotal =827.036    grad(E)=64.108     E(BOND)=264.191    E(ANGL)=398.830    |
 | E(IMPR)=73.340     E(VDW )=22.382     E(CDIH)=44.723     E(NOE )=23.569     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1617.537        E(kin)=854.510       temperature=1065.698   |
 | Etotal =763.027    grad(E)=54.704     E(BOND)=204.692    E(ANGL)=382.313    |
 | E(IMPR)=94.328     E(VDW )=26.262     E(CDIH)=36.228     E(NOE )=19.204     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1611.811        E(kin)=830.310       temperature=1035.516   |
 | Etotal =781.501    grad(E)=60.883     E(BOND)=230.874    E(ANGL)=380.654    |
 | E(IMPR)=76.113     E(VDW )=28.131     E(CDIH)=34.124     E(NOE )=31.605     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1600.199        E(kin)=825.315       temperature=1029.287   |
 | Etotal =774.884    grad(E)=60.126     E(BOND)=239.942    E(ANGL)=364.661    |
 | E(IMPR)=82.457     E(VDW )=28.618     E(CDIH)=33.955     E(NOE )=25.249     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1560.470        E(kin)=835.373       temperature=1041.831   |
 | Etotal =725.097    grad(E)=57.211     E(BOND)=189.182    E(ANGL)=395.485    |
 | E(IMPR)=73.700     E(VDW )=24.518     E(CDIH)=28.438     E(NOE )=13.774     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1527.868        E(kin)=775.298       temperature=966.909    |
 | Etotal =752.570    grad(E)=59.329     E(BOND)=223.450    E(ANGL)=377.527    |
 | E(IMPR)=74.437     E(VDW )=22.202     E(CDIH)=30.318     E(NOE )=24.635     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1550.745        E(kin)=776.654       temperature=968.600    |
 | Etotal =774.091    grad(E)=61.324     E(BOND)=237.009    E(ANGL)=416.441    |
 | E(IMPR)=63.776     E(VDW )=18.954     E(CDIH)=26.343     E(NOE )=11.568     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1579.885        E(kin)=833.308       temperature=1039.255   |
 | Etotal =746.578    grad(E)=57.913     E(BOND)=234.200    E(ANGL)=345.854    |
 | E(IMPR)=76.832     E(VDW )=16.952     E(CDIH)=50.738     E(NOE )=22.000     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1579.302        E(kin)=783.273       temperature=976.855    |
 | Etotal =796.029    grad(E)=61.717     E(BOND)=241.485    E(ANGL)=400.917    |
 | E(IMPR)=76.750     E(VDW )=14.492     E(CDIH)=41.839     E(NOE )=20.546     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1576.730        E(kin)=806.985       temperature=1006.428   |
 | Etotal =769.744    grad(E)=62.282     E(BOND)=256.893    E(ANGL)=362.297    |
 | E(IMPR)=78.649     E(VDW )=14.062     E(CDIH)=30.411     E(NOE )=27.433     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1593.836        E(kin)=807.981       temperature=1007.669   |
 | Etotal =785.855    grad(E)=60.274     E(BOND)=211.573    E(ANGL)=402.845    |
 | E(IMPR)=105.694    E(VDW )=13.494     E(CDIH)=26.281     E(NOE )=25.968     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1595.388        E(kin)=784.366       temperature=978.217    |
 | Etotal =811.023    grad(E)=62.648     E(BOND)=233.098    E(ANGL)=419.539    |
 | E(IMPR)=80.743     E(VDW )=14.013     E(CDIH)=25.281     E(NOE )=38.349     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1575.900        E(kin)=800.520       temperature=998.365    |
 | Etotal =775.379    grad(E)=61.704     E(BOND)=251.154    E(ANGL)=376.192    |
 | E(IMPR)=86.894     E(VDW )=16.294     E(CDIH)=19.331     E(NOE )=25.514     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1567.547        E(kin)=783.870       temperature=977.599    |
 | Etotal =783.677    grad(E)=63.177     E(BOND)=240.643    E(ANGL)=383.873    |
 | E(IMPR)=78.143     E(VDW )=18.463     E(CDIH)=25.702     E(NOE )=36.852     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1566.403        E(kin)=803.677       temperature=1002.301   |
 | Etotal =762.727    grad(E)=59.549     E(BOND)=228.414    E(ANGL)=397.595    |
 | E(IMPR)=80.271     E(VDW )=21.147     E(CDIH)=18.783     E(NOE )=16.517     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1551.751        E(kin)=795.095       temperature=991.598    |
 | Etotal =756.657    grad(E)=62.026     E(BOND)=227.495    E(ANGL)=375.671    |
 | E(IMPR)=82.132     E(VDW )=23.763     E(CDIH)=25.769     E(NOE )=21.827     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1618.010        E(kin)=781.321       temperature=974.421    |
 | Etotal =836.689    grad(E)=65.526     E(BOND)=300.501    E(ANGL)=372.058    |
 | E(IMPR)=88.159     E(VDW )=25.941     E(CDIH)=28.763     E(NOE )=21.268     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1590.125        E(kin)=787.711       temperature=982.390    |
 | Etotal =802.414    grad(E)=65.950     E(BOND)=292.930    E(ANGL)=349.323    |
 | E(IMPR)=84.186     E(VDW )=25.008     E(CDIH)=34.929     E(NOE )=16.038     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1572.379        E(kin)=827.566       temperature=1032.095   |
 | Etotal =744.813    grad(E)=58.919     E(BOND)=197.841    E(ANGL)=388.980    |
 | E(IMPR)=73.610     E(VDW )=22.282     E(CDIH)=43.839     E(NOE )=18.260     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1581.277        E(kin)=815.663       temperature=1017.250   |
 | Etotal =765.613    grad(E)=60.519     E(BOND)=235.239    E(ANGL)=347.274    |
 | E(IMPR)=94.319     E(VDW )=21.254     E(CDIH)=43.859     E(NOE )=23.668     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1582.271        E(kin)=793.619       temperature=989.758    |
 | Etotal =788.652    grad(E)=62.698     E(BOND)=240.402    E(ANGL)=406.008    |
 | E(IMPR)=71.768     E(VDW )=20.193     E(CDIH)=41.286     E(NOE )=8.994      |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1562.058        E(kin)=781.359       temperature=974.467    |
 | Etotal =780.699    grad(E)=62.301     E(BOND)=270.366    E(ANGL)=365.962    |
 | E(IMPR)=65.811     E(VDW )=20.464     E(CDIH)=42.397     E(NOE )=15.700     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1613.842        E(kin)=794.544       temperature=990.911    |
 | Etotal =819.298    grad(E)=64.346     E(BOND)=263.014    E(ANGL)=384.663    |
 | E(IMPR)=82.713     E(VDW )=21.469     E(CDIH)=39.378     E(NOE )=28.061     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1610.409        E(kin)=759.226       temperature=946.865    |
 | Etotal =851.183    grad(E)=64.042     E(BOND)=291.361    E(ANGL)=400.198    |
 | E(IMPR)=75.250     E(VDW )=20.226     E(CDIH)=35.764     E(NOE )=28.384     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1637.430        E(kin)=814.559       temperature=1015.873   |
 | Etotal =822.871    grad(E)=62.625     E(BOND)=267.676    E(ANGL)=388.625    |
 | E(IMPR)=70.682     E(VDW )=21.333     E(CDIH)=45.304     E(NOE )=29.251     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1612.153        E(kin)=860.903       temperature=1073.670   |
 | Etotal =751.250    grad(E)=61.209     E(BOND)=235.047    E(ANGL)=342.913    |
 | E(IMPR)=79.851     E(VDW )=21.545     E(CDIH)=40.618     E(NOE )=31.276     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1613.551        E(kin)=794.381       temperature=990.708    |
 | Etotal =819.170    grad(E)=63.187     E(BOND)=252.525    E(ANGL)=408.910    |
 | E(IMPR)=70.030     E(VDW )=22.651     E(CDIH)=37.884     E(NOE )=27.170     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1622.823        E(kin)=802.434       temperature=1000.752   |
 | Etotal =820.389    grad(E)=61.950     E(BOND)=237.754    E(ANGL)=408.119    |
 | E(IMPR)=95.974     E(VDW )=21.294     E(CDIH)=31.249     E(NOE )=25.997     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1580.280        E(kin)=753.161       temperature=939.300    |
 | Etotal =827.120    grad(E)=64.292     E(BOND)=257.304    E(ANGL)=410.712    |
 | E(IMPR)=82.332     E(VDW )=19.490     E(CDIH)=33.188     E(NOE )=24.094     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1607.475        E(kin)=803.149       temperature=1001.643   |
 | Etotal =804.326    grad(E)=62.273     E(BOND)=261.879    E(ANGL)=369.199    |
 | E(IMPR)=78.889     E(VDW )=22.616     E(CDIH)=33.999     E(NOE )=37.744     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1629.530        E(kin)=764.248       temperature=953.128    |
 | Etotal =865.282    grad(E)=66.333     E(BOND)=285.036    E(ANGL)=436.218    |
 | E(IMPR)=80.823     E(VDW )=24.916     E(CDIH)=18.963     E(NOE )=19.326     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1597.316        E(kin)=803.883       temperature=1002.558   |
 | Etotal =793.433    grad(E)=63.419     E(BOND)=243.479    E(ANGL)=416.498    |
 | E(IMPR)=77.183     E(VDW )=28.080     E(CDIH)=20.443     E(NOE )=7.750      |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1611.912        E(kin)=779.117       temperature=971.671    |
 | Etotal =832.796    grad(E)=64.351     E(BOND)=248.237    E(ANGL)=423.284    |
 | E(IMPR)=94.166     E(VDW )=28.593     E(CDIH)=17.262     E(NOE )=21.254     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1615.772        E(kin)=803.974       temperature=1002.672   |
 | Etotal =811.798    grad(E)=61.746     E(BOND)=260.690    E(ANGL)=389.290    |
 | E(IMPR)=94.053     E(VDW )=28.646     E(CDIH)=20.997     E(NOE )=18.120     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1604.377        E(kin)=790.865       temperature=986.323    |
 | Etotal =813.512    grad(E)=63.331     E(BOND)=261.233    E(ANGL)=405.652    |
 | E(IMPR)=79.039     E(VDW )=28.600     E(CDIH)=21.927     E(NOE )=17.061     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1627.809        E(kin)=833.421       temperature=1039.397   |
 | Etotal =794.388    grad(E)=62.760     E(BOND)=273.417    E(ANGL)=367.097    |
 | E(IMPR)=79.128     E(VDW )=26.217     E(CDIH)=23.453     E(NOE )=25.076     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1585.008        E(kin)=810.106       temperature=1010.319   |
 | Etotal =774.902    grad(E)=62.895     E(BOND)=255.327    E(ANGL)=387.742    |
 | E(IMPR)=63.505     E(VDW )=23.814     E(CDIH)=24.947     E(NOE )=19.567     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1583.257        E(kin)=809.435       temperature=1009.483   |
 | Etotal =773.822    grad(E)=64.738     E(BOND)=286.978    E(ANGL)=346.671    |
 | E(IMPR)=67.899     E(VDW )=22.155     E(CDIH)=20.101     E(NOE )=30.018     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1609.866        E(kin)=771.647       temperature=962.355    |
 | Etotal =838.219    grad(E)=66.001     E(BOND)=268.633    E(ANGL)=415.891    |
 | E(IMPR)=97.038     E(VDW )=20.178     E(CDIH)=19.543     E(NOE )=16.936     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1621.558        E(kin)=824.477       temperature=1028.242   |
 | Etotal =797.082    grad(E)=66.928     E(BOND)=282.208    E(ANGL)=359.219    |
 | E(IMPR)=70.618     E(VDW )=18.562     E(CDIH)=17.945     E(NOE )=48.530     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1592.955        E(kin)=822.095       temperature=1025.271   |
 | Etotal =770.860    grad(E)=62.314     E(BOND)=238.932    E(ANGL)=390.689    |
 | E(IMPR)=78.332     E(VDW )=18.970     E(CDIH)=14.307     E(NOE )=29.630     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1601.543        E(kin)=810.220       temperature=1010.461   |
 | Etotal =791.323    grad(E)=64.685     E(BOND)=259.188    E(ANGL)=404.223    |
 | E(IMPR)=65.901     E(VDW )=20.984     E(CDIH)=20.124     E(NOE )=20.902     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1619.209        E(kin)=788.681       temperature=983.599    |
 | Etotal =830.528    grad(E)=66.263     E(BOND)=265.485    E(ANGL)=403.967    |
 | E(IMPR)=83.083     E(VDW )=22.157     E(CDIH)=20.017     E(NOE )=35.819     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1612.695        E(kin)=837.044       temperature=1043.915   |
 | Etotal =775.651    grad(E)=63.052     E(BOND)=260.387    E(ANGL)=378.456    |
 | E(IMPR)=72.524     E(VDW )=23.887     E(CDIH)=15.414     E(NOE )=24.981     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1612.498        E(kin)=799.713       temperature=997.357    |
 | Etotal =812.785    grad(E)=64.563     E(BOND)=271.670    E(ANGL)=397.094    |
 | E(IMPR)=73.735     E(VDW )=18.248     E(CDIH)=24.160     E(NOE )=27.879     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1589.276        E(kin)=783.334       temperature=976.930    |
 | Etotal =805.942    grad(E)=66.142     E(BOND)=242.065    E(ANGL)=405.528    |
 | E(IMPR)=77.937     E(VDW )=17.609     E(CDIH)=30.515     E(NOE )=32.289     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1618.392        E(kin)=800.516       temperature=998.360    |
 | Etotal =817.876    grad(E)=66.566     E(BOND)=286.890    E(ANGL)=379.536    |
 | E(IMPR)=83.269     E(VDW )=15.824     E(CDIH)=26.007     E(NOE )=26.349     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1660.498        E(kin)=766.910       temperature=956.448    |
 | Etotal =893.587    grad(E)=69.099     E(BOND)=297.849    E(ANGL)=450.381    |
 | E(IMPR)=71.951     E(VDW )=15.533     E(CDIH)=24.389     E(NOE )=33.484     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1613.217        E(kin)=798.790       temperature=996.207    |
 | Etotal =814.427    grad(E)=67.511     E(BOND)=268.119    E(ANGL)=411.613    |
 | E(IMPR)=74.020     E(VDW )=14.666     E(CDIH)=27.639     E(NOE )=18.370     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1615.866        E(kin)=845.226       temperature=1054.119   |
 | Etotal =770.641    grad(E)=64.783     E(BOND)=246.957    E(ANGL)=397.567    |
 | E(IMPR)=64.406     E(VDW )=16.015     E(CDIH)=36.952     E(NOE )=8.743      |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1611.909        E(kin)=790.173       temperature=985.460    |
 | Etotal =821.736    grad(E)=66.435     E(BOND)=274.332    E(ANGL)=415.473    |
 | E(IMPR)=62.631     E(VDW )=16.756     E(CDIH)=36.583     E(NOE )=15.961     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1604.680        E(kin)=824.365       temperature=1028.102   |
 | Etotal =780.315    grad(E)=62.863     E(BOND)=254.264    E(ANGL)=398.924    |
 | E(IMPR)=68.484     E(VDW )=15.978     E(CDIH)=27.260     E(NOE )=15.405     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1595.684        E(kin)=789.231       temperature=984.285    |
 | Etotal =806.453    grad(E)=68.638     E(BOND)=283.280    E(ANGL)=379.373    |
 | E(IMPR)=90.131     E(VDW )=16.108     E(CDIH)=24.766     E(NOE )=12.794     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1575.949        E(kin)=803.418       temperature=1001.979   |
 | Etotal =772.531    grad(E)=63.622     E(BOND)=235.047    E(ANGL)=399.212    |
 | E(IMPR)=71.558     E(VDW )=16.046     E(CDIH)=27.419     E(NOE )=23.250     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1637.412        E(kin)=805.256       temperature=1004.271   |
 | Etotal =832.155    grad(E)=66.665     E(BOND)=267.054    E(ANGL)=417.215    |
 | E(IMPR)=77.598     E(VDW )=18.202     E(CDIH)=32.013     E(NOE )=20.072     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1623.100        E(kin)=788.750       temperature=983.685    |
 | Etotal =834.351    grad(E)=69.862     E(BOND)=293.031    E(ANGL)=401.417    |
 | E(IMPR)=63.469     E(VDW )=18.341     E(CDIH)=40.678     E(NOE )=17.415     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1615.414        E(kin)=865.959       temperature=1079.977   |
 | Etotal =749.455    grad(E)=63.829     E(BOND)=241.642    E(ANGL)=373.628    |
 | E(IMPR)=70.610     E(VDW )=19.692     E(CDIH)=31.720     E(NOE )=12.162     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1585.370        E(kin)=793.489       temperature=989.595    |
 | Etotal =791.881    grad(E)=66.150     E(BOND)=259.434    E(ANGL)=396.698    |
 | E(IMPR)=75.717     E(VDW )=19.039     E(CDIH)=23.878     E(NOE )=17.116     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1591.058        E(kin)=761.564       temperature=949.780    |
 | Etotal =829.495    grad(E)=66.651     E(BOND)=304.887    E(ANGL)=373.837    |
 | E(IMPR)=88.948     E(VDW )=19.940     E(CDIH)=23.428     E(NOE )=18.454     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1607.076        E(kin)=753.772       temperature=940.063    |
 | Etotal =853.304    grad(E)=70.381     E(BOND)=303.549    E(ANGL)=417.145    |
 | E(IMPR)=73.640     E(VDW )=18.494     E(CDIH)=24.147     E(NOE )=16.328     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1574.679        E(kin)=770.464       temperature=960.881    |
 | Etotal =804.215    grad(E)=65.796     E(BOND)=280.255    E(ANGL)=366.874    |
 | E(IMPR)=103.237    E(VDW )=19.096     E(CDIH)=24.741     E(NOE )=10.012     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1608.030        E(kin)=725.844       temperature=905.233    |
 | Etotal =882.185    grad(E)=69.518     E(BOND)=275.059    E(ANGL)=441.023    |
 | E(IMPR)=92.632     E(VDW )=19.690     E(CDIH)=22.560     E(NOE )=31.221     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1621.116        E(kin)=776.408       temperature=968.293    |
 | Etotal =844.708    grad(E)=67.178     E(BOND)=281.223    E(ANGL)=386.589    |
 | E(IMPR)=102.728    E(VDW )=17.129     E(CDIH)=27.500     E(NOE )=29.539     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1626.319        E(kin)=767.515       temperature=957.202    |
 | Etotal =858.804    grad(E)=66.762     E(BOND)=304.453    E(ANGL)=406.818    |
 | E(IMPR)=89.098     E(VDW )=15.163     E(CDIH)=23.692     E(NOE )=19.580     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1607.869        E(kin)=782.927       temperature=976.424    |
 | Etotal =824.941    grad(E)=68.527     E(BOND)=310.494    E(ANGL)=396.850    |
 | E(IMPR)=72.449     E(VDW )=13.177     E(CDIH)=16.113     E(NOE )=15.858     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1567.178        E(kin)=794.449       temperature=990.792    |
 | Etotal =772.729    grad(E)=62.423     E(BOND)=278.902    E(ANGL)=363.670    |
 | E(IMPR)=68.468     E(VDW )=12.432     E(CDIH)=15.760     E(NOE )=33.498     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1596.927        E(kin)=832.346       temperature=1038.056   |
 | Etotal =764.581    grad(E)=62.776     E(BOND)=251.340    E(ANGL)=413.746    |
 | E(IMPR)=54.218     E(VDW )=13.176     E(CDIH)=18.476     E(NOE )=13.626     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1621.050        E(kin)=805.945       temperature=1005.130   |
 | Etotal =815.105    grad(E)=65.626     E(BOND)=289.308    E(ANGL)=398.777    |
 | E(IMPR)=67.587     E(VDW )=13.838     E(CDIH)=28.908     E(NOE )=16.686     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1604.174        E(kin)=804.506       temperature=1003.335   |
 | Etotal =799.668    grad(E)=67.051     E(BOND)=289.441    E(ANGL)=351.777    |
 | E(IMPR)=98.414     E(VDW )=11.943     E(CDIH)=30.936     E(NOE )=17.156     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1592.083        E(kin)=846.115       temperature=1055.228   |
 | Etotal =745.968    grad(E)=63.264     E(BOND)=280.252    E(ANGL)=343.677    |
 | E(IMPR)=74.455     E(VDW )=13.587     E(CDIH)=25.401     E(NOE )=8.596      |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1577.797        E(kin)=806.512       temperature=1005.837   |
 | Etotal =771.285    grad(E)=64.457     E(BOND)=267.815    E(ANGL)=373.455    |
 | E(IMPR)=78.814     E(VDW )=13.768     E(CDIH)=24.782     E(NOE )=12.651     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1603.007        E(kin)=788.222       temperature=983.027    |
 | Etotal =814.784    grad(E)=67.301     E(BOND)=237.867    E(ANGL)=457.814    |
 | E(IMPR)=61.810     E(VDW )=15.560     E(CDIH)=21.593     E(NOE )=20.141     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1594.502        E(kin)=782.121       temperature=975.419    |
 | Etotal =812.381    grad(E)=65.439     E(BOND)=272.459    E(ANGL)=391.112    |
 | E(IMPR)=86.195     E(VDW )=16.995     E(CDIH)=19.298     E(NOE )=26.322     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1623.862        E(kin)=833.180       temperature=1039.096   |
 | Etotal =790.681    grad(E)=64.448     E(BOND)=276.578    E(ANGL)=364.825    |
 | E(IMPR)=84.832     E(VDW )=17.863     E(CDIH)=25.890     E(NOE )=20.694     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1631.246        E(kin)=836.632       temperature=1043.401   |
 | Etotal =794.614    grad(E)=63.819     E(BOND)=260.786    E(ANGL)=359.971    |
 | E(IMPR)=89.839     E(VDW )=18.853     E(CDIH)=39.327     E(NOE )=25.838     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1638.937        E(kin)=800.129       temperature=997.877    |
 | Etotal =838.808    grad(E)=67.647     E(BOND)=269.541    E(ANGL)=404.600    |
 | E(IMPR)=89.117     E(VDW )=17.465     E(CDIH)=42.638     E(NOE )=15.448     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1587.493        E(kin)=775.230       temperature=966.824    |
 | Etotal =812.263    grad(E)=67.024     E(BOND)=292.198    E(ANGL)=385.015    |
 | E(IMPR)=83.978     E(VDW )=16.006     E(CDIH)=19.451     E(NOE )=15.614     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1595.590        E(kin)=808.025       temperature=1007.724   |
 | Etotal =787.565    grad(E)=64.427     E(BOND)=261.087    E(ANGL)=378.593    |
 | E(IMPR)=89.643     E(VDW )=16.895     E(CDIH)=19.313     E(NOE )=22.035     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1597.478        E(kin)=786.632       temperature=981.044    |
 | Etotal =810.846    grad(E)=67.730     E(BOND)=255.448    E(ANGL)=412.620    |
 | E(IMPR)=95.327     E(VDW )=17.588     E(CDIH)=20.405     E(NOE )=9.458      |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1607.453        E(kin)=815.033       temperature=1016.464   |
 | Etotal =792.421    grad(E)=66.313     E(BOND)=265.114    E(ANGL)=363.118    |
 | E(IMPR)=108.781    E(VDW )=17.014     E(CDIH)=25.331     E(NOE )=13.063     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1625.136        E(kin)=811.838       temperature=1012.479   |
 | Etotal =813.298    grad(E)=64.794     E(BOND)=276.119    E(ANGL)=386.842    |
 | E(IMPR)=91.883     E(VDW )=16.461     E(CDIH)=24.428     E(NOE )=17.564     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1615.841        E(kin)=803.938       temperature=1002.627   |
 | Etotal =811.903    grad(E)=67.551     E(BOND)=293.987    E(ANGL)=409.681    |
 | E(IMPR)=57.630     E(VDW )=13.693     E(CDIH)=18.026     E(NOE )=18.887     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1584.274        E(kin)=794.874       temperature=991.323    |
 | Etotal =789.400    grad(E)=66.303     E(BOND)=251.805    E(ANGL)=403.116    |
 | E(IMPR)=84.577     E(VDW )=12.322     E(CDIH)=16.065     E(NOE )=21.514     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1581.987        E(kin)=793.381       temperature=989.461    |
 | Etotal =788.606    grad(E)=67.046     E(BOND)=257.714    E(ANGL)=401.081    |
 | E(IMPR)=69.994     E(VDW )=11.289     E(CDIH)=23.118     E(NOE )=25.411     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1603.155        E(kin)=822.114       temperature=1025.295   |
 | Etotal =781.041    grad(E)=64.537     E(BOND)=272.742    E(ANGL)=372.388    |
 | E(IMPR)=65.633     E(VDW )=11.854     E(CDIH)=36.185     E(NOE )=22.240     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1635.117        E(kin)=791.367       temperature=986.949    |
 | Etotal =843.751    grad(E)=67.822     E(BOND)=276.943    E(ANGL)=414.055    |
 | E(IMPR)=83.916     E(VDW )=12.469     E(CDIH)=41.479     E(NOE )=14.888     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1632.676        E(kin)=829.457       temperature=1034.453   |
 | Etotal =803.219    grad(E)=65.260     E(BOND)=239.082    E(ANGL)=434.007    |
 | E(IMPR)=64.547     E(VDW )=12.329     E(CDIH)=34.591     E(NOE )=18.661     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1617.974        E(kin)=790.708       temperature=986.127    |
 | Etotal =827.266    grad(E)=67.430     E(BOND)=286.802    E(ANGL)=389.009    |
 | E(IMPR)=79.176     E(VDW )=13.815     E(CDIH)=31.406     E(NOE )=27.058     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1602.190        E(kin)=827.514       temperature=1032.030   |
 | Etotal =774.676    grad(E)=67.320     E(BOND)=280.550    E(ANGL)=369.898    |
 | E(IMPR)=69.298     E(VDW )=15.170     E(CDIH)=27.018     E(NOE )=12.741     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1595.959        E(kin)=791.864       temperature=987.569    |
 | Etotal =804.094    grad(E)=67.679     E(BOND)=271.805    E(ANGL)=407.772    |
 | E(IMPR)=69.533     E(VDW )=14.894     E(CDIH)=25.568     E(NOE )=14.522     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1591.949        E(kin)=796.039       temperature=992.776    |
 | Etotal =795.909    grad(E)=65.605     E(BOND)=243.958    E(ANGL)=424.467    |
 | E(IMPR)=65.898     E(VDW )=15.717     E(CDIH)=21.313     E(NOE )=24.556     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1621.475        E(kin)=820.562       temperature=1023.360   |
 | Etotal =800.913    grad(E)=69.571     E(BOND)=281.346    E(ANGL)=398.831    |
 | E(IMPR)=66.959     E(VDW )=16.156     E(CDIH)=17.181     E(NOE )=20.440     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1609.266        E(kin)=791.196       temperature=986.735    |
 | Etotal =818.070    grad(E)=67.507     E(BOND)=249.768    E(ANGL)=407.854    |
 | E(IMPR)=91.537     E(VDW )=17.617     E(CDIH)=20.649     E(NOE )=30.646     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1647.003        E(kin)=792.940       temperature=988.911    |
 | Etotal =854.063    grad(E)=69.219     E(BOND)=287.189    E(ANGL)=418.077    |
 | E(IMPR)=89.088     E(VDW )=19.280     E(CDIH)=24.077     E(NOE )=16.353     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1599.771        E(kin)=807.041       temperature=1006.497   |
 | Etotal =792.729    grad(E)=68.722     E(BOND)=314.306    E(ANGL)=339.810    |
 | E(IMPR)=76.915     E(VDW )=19.460     E(CDIH)=15.618     E(NOE )=26.620     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1610.764        E(kin)=821.336       temperature=1024.324   |
 | Etotal =789.428    grad(E)=66.675     E(BOND)=271.807    E(ANGL)=391.540    |
 | E(IMPR)=77.590     E(VDW )=18.297     E(CDIH)=18.402     E(NOE )=11.793     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1607.151        E(kin)=802.031       temperature=1000.249   |
 | Etotal =805.119    grad(E)=70.889     E(BOND)=310.803    E(ANGL)=379.639    |
 | E(IMPR)=57.159     E(VDW )=17.068     E(CDIH)=19.196     E(NOE )=21.254     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1599.977        E(kin)=805.740       temperature=1004.875   |
 | Etotal =794.236    grad(E)=69.769     E(BOND)=282.968    E(ANGL)=383.392    |
 | E(IMPR)=76.841     E(VDW )=16.462     E(CDIH)=14.513     E(NOE )=20.060     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1603.081        E(kin)=795.883       temperature=992.582    |
 | Etotal =807.198    grad(E)=69.261     E(BOND)=291.091    E(ANGL)=398.259    |
 | E(IMPR)=66.787     E(VDW )=15.892     E(CDIH)=16.003     E(NOE )=19.165     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1621.664        E(kin)=776.907       temperature=968.916    |
 | Etotal =844.757    grad(E)=69.328     E(BOND)=283.447    E(ANGL)=428.306    |
 | E(IMPR)=84.241     E(VDW )=15.169     E(CDIH)=21.526     E(NOE )=12.067     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1606.652        E(kin)=774.841       temperature=966.339    |
 | Etotal =831.811    grad(E)=69.906     E(BOND)=307.381    E(ANGL)=386.297    |
 | E(IMPR)=86.785     E(VDW )=15.125     E(CDIH)=21.873     E(NOE )=14.351     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1593.894        E(kin)=828.186       temperature=1032.867   |
 | Etotal =765.709    grad(E)=66.847     E(BOND)=277.868    E(ANGL)=358.883    |
 | E(IMPR)=69.440     E(VDW )=15.064     E(CDIH)=16.519     E(NOE )=27.935     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1617.769        E(kin)=789.744       temperature=984.926    |
 | Etotal =828.025    grad(E)=68.100     E(BOND)=299.563    E(ANGL)=385.844    |
 | E(IMPR)=85.963     E(VDW )=15.483     E(CDIH)=24.180     E(NOE )=16.992     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1630.394        E(kin)=845.574       temperature=1054.553   |
 | Etotal =784.820    grad(E)=66.220     E(BOND)=267.593    E(ANGL)=383.330    |
 | E(IMPR)=61.010     E(VDW )=17.909     E(CDIH)=28.945     E(NOE )=26.033     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1633.579        E(kin)=800.821       temperature=998.739    |
 | Etotal =832.758    grad(E)=69.034     E(BOND)=316.314    E(ANGL)=370.483    |
 | E(IMPR)=88.268     E(VDW )=18.161     E(CDIH)=18.369     E(NOE )=21.162     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1610.129        E(kin)=845.057       temperature=1053.908   |
 | Etotal =765.073    grad(E)=64.877     E(BOND)=264.041    E(ANGL)=368.945    |
 | E(IMPR)=84.506     E(VDW )=17.719     E(CDIH)=14.968     E(NOE )=14.894     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1598.940        E(kin)=826.461       temperature=1030.717   |
 | Etotal =772.479    grad(E)=64.285     E(BOND)=263.137    E(ANGL)=367.956    |
 | E(IMPR)=91.122     E(VDW )=16.101     E(CDIH)=16.293     E(NOE )=17.871     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1599.928        E(kin)=777.999       temperature=970.278    |
 | Etotal =821.928    grad(E)=69.753     E(BOND)=278.227    E(ANGL)=412.661    |
 | E(IMPR)=83.717     E(VDW )=15.615     E(CDIH)=12.185     E(NOE )=19.523     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1559.747        E(kin)=829.461       temperature=1034.458   |
 | Etotal =730.286    grad(E)=65.151     E(BOND)=272.875    E(ANGL)=341.650    |
 | E(IMPR)=77.339     E(VDW )=13.998     E(CDIH)=11.816     E(NOE )=12.607     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1600.468        E(kin)=769.545       temperature=959.734    |
 | Etotal =830.924    grad(E)=70.588     E(BOND)=310.192    E(ANGL)=372.317    |
 | E(IMPR)=98.167     E(VDW )=13.780     E(CDIH)=21.612     E(NOE )=14.855     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1601.195        E(kin)=813.572       temperature=1014.642   |
 | Etotal =787.622    grad(E)=68.144     E(BOND)=288.709    E(ANGL)=362.885    |
 | E(IMPR)=72.348     E(VDW )=13.022     E(CDIH)=28.930     E(NOE )=21.728     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1617.473        E(kin)=825.350       temperature=1029.331   |
 | Etotal =792.123    grad(E)=68.503     E(BOND)=292.108    E(ANGL)=366.259    |
 | E(IMPR)=67.005     E(VDW )=12.462     E(CDIH)=19.653     E(NOE )=34.637     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1597.441        E(kin)=780.453       temperature=973.338    |
 | Etotal =816.988    grad(E)=67.959     E(BOND)=314.251    E(ANGL)=375.062    |
 | E(IMPR)=73.779     E(VDW )=11.317     E(CDIH)=23.993     E(NOE )=18.586     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1588.066        E(kin)=787.386       temperature=981.984    |
 | Etotal =800.680    grad(E)=69.210     E(BOND)=300.534    E(ANGL)=382.875    |
 | E(IMPR)=72.015     E(VDW )=12.847     E(CDIH)=21.756     E(NOE )=10.654     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1599.168        E(kin)=767.773       temperature=957.524    |
 | Etotal =831.395    grad(E)=70.252     E(BOND)=277.967    E(ANGL)=418.848    |
 | E(IMPR)=74.402     E(VDW )=14.576     E(CDIH)=29.864     E(NOE )=15.738     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1640.040        E(kin)=823.023       temperature=1026.429   |
 | Etotal =817.016    grad(E)=68.569     E(BOND)=300.498    E(ANGL)=353.431    |
 | E(IMPR)=76.122     E(VDW )=15.028     E(CDIH)=44.228     E(NOE )=27.710     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1644.941        E(kin)=810.897       temperature=1011.306   |
 | Etotal =834.045    grad(E)=68.663     E(BOND)=281.037    E(ANGL)=387.684    |
 | E(IMPR)=91.035     E(VDW )=14.835     E(CDIH)=39.904     E(NOE )=19.550     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1623.007        E(kin)=806.693       temperature=1006.062   |
 | Etotal =816.314    grad(E)=68.622     E(BOND)=294.385    E(ANGL)=395.465    |
 | E(IMPR)=81.159     E(VDW )=13.077     E(CDIH)=22.882     E(NOE )=9.346      |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1614.083        E(kin)=798.108       temperature=995.356    |
 | Etotal =815.975    grad(E)=68.841     E(BOND)=291.101    E(ANGL)=397.122    |
 | E(IMPR)=64.493     E(VDW )=13.486     E(CDIH)=35.125     E(NOE )=14.648     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1621.090        E(kin)=818.439       temperature=1020.712   |
 | Etotal =802.651    grad(E)=67.849     E(BOND)=299.613    E(ANGL)=357.845    |
 | E(IMPR)=81.190     E(VDW )=14.911     E(CDIH)=32.860     E(NOE )=16.231     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1614.174        E(kin)=775.016       temperature=966.557    |
 | Etotal =839.157    grad(E)=68.653     E(BOND)=317.711    E(ANGL)=358.826    |
 | E(IMPR)=83.982     E(VDW )=14.813     E(CDIH)=29.773     E(NOE )=34.053     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1607.798        E(kin)=812.097       temperature=1012.802   |
 | Etotal =795.701    grad(E)=67.275     E(BOND)=288.425    E(ANGL)=371.226    |
 | E(IMPR)=73.352     E(VDW )=15.077     E(CDIH)=31.175     E(NOE )=16.446     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1610.717        E(kin)=765.623       temperature=954.843    |
 | Etotal =845.094    grad(E)=70.875     E(BOND)=291.967    E(ANGL)=426.929    |
 | E(IMPR)=67.667     E(VDW )=16.194     E(CDIH)=24.174     E(NOE )=18.163     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1612.928        E(kin)=806.889       temperature=1006.308   |
 | Etotal =806.039    grad(E)=71.192     E(BOND)=302.198    E(ANGL)=379.161    |
 | E(IMPR)=78.162     E(VDW )=16.947     E(CDIH)=7.266      E(NOE )=22.303     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1582.378        E(kin)=809.867       temperature=1010.021   |
 | Etotal =772.512    grad(E)=68.903     E(BOND)=269.950    E(ANGL)=376.005    |
 | E(IMPR)=86.388     E(VDW )=16.794     E(CDIH)=8.718      E(NOE )=14.658     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1618.522        E(kin)=790.024       temperature=985.274    |
 | Etotal =828.497    grad(E)=71.861     E(BOND)=292.335    E(ANGL)=404.532    |
 | E(IMPR)=83.058     E(VDW )=16.299     E(CDIH)=15.086     E(NOE )=17.189     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1639.584        E(kin)=796.597       temperature=993.471    |
 | Etotal =842.987    grad(E)=69.188     E(BOND)=294.095    E(ANGL)=414.505    |
 | E(IMPR)=71.844     E(VDW )=17.859     E(CDIH)=15.364     E(NOE )=29.320     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1644.846        E(kin)=810.587       temperature=1010.919   |
 | Etotal =834.259    grad(E)=70.586     E(BOND)=327.453    E(ANGL)=392.927    |
 | E(IMPR)=67.803     E(VDW )=18.343     E(CDIH)=13.284     E(NOE )=14.449     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1639.201        E(kin)=847.836       temperature=1057.375   |
 | Etotal =791.364    grad(E)=69.845     E(BOND)=295.682    E(ANGL)=381.987    |
 | E(IMPR)=74.685     E(VDW )=18.781     E(CDIH)=9.582      E(NOE )=10.646     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1605.136        E(kin)=796.279       temperature=993.075    |
 | Etotal =808.858    grad(E)=71.092     E(BOND)=306.856    E(ANGL)=384.862    |
 | E(IMPR)=65.507     E(VDW )=18.100     E(CDIH)=11.716     E(NOE )=21.816     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1596.689        E(kin)=842.657       temperature=1050.915   |
 | Etotal =754.033    grad(E)=68.357     E(BOND)=256.495    E(ANGL)=385.799    |
 | E(IMPR)=69.797     E(VDW )=17.039     E(CDIH)=15.398     E(NOE )=9.504      |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1588.824        E(kin)=827.937       temperature=1032.558   |
 | Etotal =760.886    grad(E)=68.715     E(BOND)=303.241    E(ANGL)=340.581    |
 | E(IMPR)=70.426     E(VDW )=15.919     E(CDIH)=16.754     E(NOE )=13.966     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1605.636        E(kin)=744.728       temperature=928.783    |
 | Etotal =860.908    grad(E)=73.628     E(BOND)=352.372    E(ANGL)=374.608    |
 | E(IMPR)=79.148     E(VDW )=16.059     E(CDIH)=16.015     E(NOE )=22.706     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1631.985        E(kin)=794.213       temperature=990.499    |
 | Etotal =837.772    grad(E)=72.587     E(BOND)=319.971    E(ANGL)=367.219    |
 | E(IMPR)=98.496     E(VDW )=15.774     E(CDIH)=13.210     E(NOE )=23.102     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1637.799        E(kin)=831.044       temperature=1036.433   |
 | Etotal =806.755    grad(E)=70.490     E(BOND)=318.586    E(ANGL)=337.121    |
 | E(IMPR)=98.218     E(VDW )=15.782     E(CDIH)=14.142     E(NOE )=22.906     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1630.688        E(kin)=744.257       temperature=928.196    |
 | Etotal =886.431    grad(E)=74.241     E(BOND)=353.764    E(ANGL)=386.434    |
 | E(IMPR)=87.020     E(VDW )=15.966     E(CDIH)=16.133     E(NOE )=27.114     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1622.947        E(kin)=778.058       temperature=970.351    |
 | Etotal =844.889    grad(E)=72.292     E(BOND)=328.730    E(ANGL)=385.863    |
 | E(IMPR)=80.491     E(VDW )=18.022     E(CDIH)=16.626     E(NOE )=15.157     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1614.728        E(kin)=801.997       temperature=1000.206   |
 | Etotal =812.731    grad(E)=69.573     E(BOND)=329.039    E(ANGL)=341.589    |
 | E(IMPR)=86.681     E(VDW )=18.031     E(CDIH)=21.454     E(NOE )=15.937     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1624.943        E(kin)=801.613       temperature=999.728    |
 | Etotal =823.330    grad(E)=71.733     E(BOND)=311.922    E(ANGL)=369.428    |
 | E(IMPR)=83.686     E(VDW )=19.971     E(CDIH)=16.275     E(NOE )=22.048     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1609.396        E(kin)=798.433       temperature=995.762    |
 | Etotal =810.963    grad(E)=67.964     E(BOND)=291.291    E(ANGL)=396.513    |
 | E(IMPR)=82.192     E(VDW )=18.285     E(CDIH)=14.686     E(NOE )=7.997      |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1614.156        E(kin)=803.833       temperature=1002.496   |
 | Etotal =810.323    grad(E)=70.010     E(BOND)=321.017    E(ANGL)=368.587    |
 | E(IMPR)=72.978     E(VDW )=17.511     E(CDIH)=15.291     E(NOE )=14.938     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1591.787        E(kin)=813.722       temperature=1014.829   |
 | Etotal =778.065    grad(E)=68.289     E(BOND)=292.495    E(ANGL)=366.436    |
 | E(IMPR)=64.669     E(VDW )=17.217     E(CDIH)=15.032     E(NOE )=22.216     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1599.083        E(kin)=802.777       temperature=1001.179   |
 | Etotal =796.306    grad(E)=69.630     E(BOND)=301.574    E(ANGL)=379.370    |
 | E(IMPR)=62.999     E(VDW )=17.172     E(CDIH)=14.226     E(NOE )=20.966     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1619.225        E(kin)=818.919       temperature=1021.310   |
 | Etotal =800.306    grad(E)=65.619     E(BOND)=290.443    E(ANGL)=370.855    |
 | E(IMPR)=83.712     E(VDW )=18.361     E(CDIH)=22.595     E(NOE )=14.339     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1620.483        E(kin)=815.075       temperature=1016.516   |
 | Etotal =805.408    grad(E)=67.118     E(BOND)=269.630    E(ANGL)=374.702    |
 | E(IMPR)=93.724     E(VDW )=18.598     E(CDIH)=26.687     E(NOE )=22.068     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1612.373        E(kin)=868.956       temperature=1083.714   |
 | Etotal =743.417    grad(E)=68.053     E(BOND)=282.588    E(ANGL)=336.455    |
 | E(IMPR)=72.096     E(VDW )=19.765     E(CDIH)=20.224     E(NOE )=12.289     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1613.350        E(kin)=813.988       temperature=1015.161   |
 | Etotal =799.362    grad(E)=70.488     E(BOND)=282.433    E(ANGL)=396.374    |
 | E(IMPR)=69.799     E(VDW )=18.054     E(CDIH)=17.929     E(NOE )=14.774     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1619.422        E(kin)=708.038       temperature=883.026    |
 | Etotal =911.383    grad(E)=70.401     E(BOND)=308.512    E(ANGL)=445.667    |
 | E(IMPR)=87.557     E(VDW )=18.605     E(CDIH)=23.626     E(NOE )=27.416     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1631.405        E(kin)=788.119       temperature=982.899    |
 | Etotal =843.286    grad(E)=69.739     E(BOND)=292.725    E(ANGL)=400.687    |
 | E(IMPR)=101.838    E(VDW )=18.379     E(CDIH)=20.717     E(NOE )=8.939      |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1621.475        E(kin)=823.332       temperature=1026.815   |
 | Etotal =798.143    grad(E)=66.241     E(BOND)=237.446    E(ANGL)=386.300    |
 | E(IMPR)=99.960     E(VDW )=19.573     E(CDIH)=35.781     E(NOE )=19.082     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1612.171        E(kin)=771.951       temperature=962.735    |
 | Etotal =840.220    grad(E)=67.043     E(BOND)=274.427    E(ANGL)=402.928    |
 | E(IMPR)=103.438    E(VDW )=21.523     E(CDIH)=23.039     E(NOE )=14.866     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1633.603        E(kin)=859.893       temperature=1072.411   |
 | Etotal =773.710    grad(E)=63.456     E(BOND)=257.369    E(ANGL)=361.739    |
 | E(IMPR)=77.095     E(VDW )=21.817     E(CDIH)=19.832     E(NOE )=35.858     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1613.292        E(kin)=788.141       temperature=982.926    |
 | Etotal =825.151    grad(E)=68.881     E(BOND)=295.139    E(ANGL)=385.894    |
 | E(IMPR)=89.721     E(VDW )=22.049     E(CDIH)=15.226     E(NOE )=17.123     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1588.920        E(kin)=790.282       temperature=985.596    |
 | Etotal =798.638    grad(E)=65.235     E(BOND)=253.532    E(ANGL)=410.032    |
 | E(IMPR)=76.942     E(VDW )=24.226     E(CDIH)=14.492     E(NOE )=19.415     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1615.995        E(kin)=848.780       temperature=1058.551   |
 | Etotal =767.215    grad(E)=64.549     E(BOND)=266.549    E(ANGL)=383.075    |
 | E(IMPR)=67.181     E(VDW )=25.181     E(CDIH)=16.563     E(NOE )=8.666      |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1640.205        E(kin)=788.586       temperature=983.480    |
 | Etotal =851.619    grad(E)=68.223     E(BOND)=306.656    E(ANGL)=402.871    |
 | E(IMPR)=84.991     E(VDW )=26.586     E(CDIH)=17.834     E(NOE )=12.680     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1622.112        E(kin)=813.133       temperature=1014.095   |
 | Etotal =808.979    grad(E)=66.263     E(BOND)=294.967    E(ANGL)=367.213    |
 | E(IMPR)=80.435     E(VDW )=26.156     E(CDIH)=20.756     E(NOE )=19.452     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1653.456        E(kin)=837.130       temperature=1044.022   |
 | Etotal =816.326    grad(E)=68.431     E(BOND)=255.506    E(ANGL)=401.629    |
 | E(IMPR)=96.184     E(VDW )=22.429     E(CDIH)=23.589     E(NOE )=16.989     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1645.029        E(kin)=782.930       temperature=976.426    |
 | Etotal =862.099    grad(E)=68.060     E(BOND)=290.969    E(ANGL)=404.269    |
 | E(IMPR)=104.316    E(VDW )=23.388     E(CDIH)=16.263     E(NOE )=22.894     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1614.820        E(kin)=821.248       temperature=1024.215   |
 | Etotal =793.572    grad(E)=68.724     E(BOND)=297.179    E(ANGL)=355.188    |
 | E(IMPR)=90.353     E(VDW )=22.209     E(CDIH)=14.033     E(NOE )=14.610     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1613.660        E(kin)=821.666       temperature=1024.736   |
 | Etotal =791.994    grad(E)=64.023     E(BOND)=229.326    E(ANGL)=415.196    |
 | E(IMPR)=95.803     E(VDW )=20.374     E(CDIH)=14.418     E(NOE )=16.877     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1611.891        E(kin)=807.463       temperature=1007.023   |
 | Etotal =804.428    grad(E)=67.776     E(BOND)=292.859    E(ANGL)=378.816    |
 | E(IMPR)=75.336     E(VDW )=21.188     E(CDIH)=17.686     E(NOE )=18.543     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1607.193        E(kin)=764.548       temperature=953.502    |
 | Etotal =842.646    grad(E)=68.844     E(BOND)=289.906    E(ANGL)=395.094    |
 | E(IMPR)=91.118     E(VDW )=21.509     E(CDIH)=19.799     E(NOE )=25.220     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1599.980        E(kin)=831.231       temperature=1036.666   |
 | Etotal =768.749    grad(E)=64.128     E(BOND)=257.736    E(ANGL)=384.032    |
 | E(IMPR)=69.915     E(VDW )=20.419     E(CDIH)=17.536     E(NOE )=19.110     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1602.134        E(kin)=775.205       temperature=966.793    |
 | Etotal =826.928    grad(E)=70.002     E(BOND)=282.893    E(ANGL)=415.998    |
 | E(IMPR)=72.119     E(VDW )=20.149     E(CDIH)=18.934     E(NOE )=16.837     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1598.006        E(kin)=843.946       temperature=1052.523   |
 | Etotal =754.061    grad(E)=65.265     E(BOND)=248.766    E(ANGL)=367.646    |
 | E(IMPR)=76.521     E(VDW )=18.808     E(CDIH)=19.407     E(NOE )=22.913     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1587.074        E(kin)=813.592       temperature=1014.666   |
 | Etotal =773.483    grad(E)=66.355     E(BOND)=277.433    E(ANGL)=382.164    |
 | E(IMPR)=56.989     E(VDW )=19.249     E(CDIH)=19.549     E(NOE )=18.099     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1599.024        E(kin)=782.336       temperature=975.686    |
 | Etotal =816.688    grad(E)=67.986     E(BOND)=271.701    E(ANGL)=392.361    |
 | E(IMPR)=93.427     E(VDW )=19.572     E(CDIH)=15.299     E(NOE )=24.327     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1592.089        E(kin)=800.826       temperature=998.745    |
 | Etotal =791.264    grad(E)=67.830     E(BOND)=262.529    E(ANGL)=403.676    |
 | E(IMPR)=68.093     E(VDW )=18.938     E(CDIH)=20.258     E(NOE )=17.769     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1622.618        E(kin)=773.765       temperature=964.996    |
 | Etotal =848.854    grad(E)=66.193     E(BOND)=270.917    E(ANGL)=408.359    |
 | E(IMPR)=86.855     E(VDW )=18.324     E(CDIH)=28.457     E(NOE )=35.942     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1597.673        E(kin)=789.627       temperature=984.779    |
 | Etotal =808.046    grad(E)=66.301     E(BOND)=257.555    E(ANGL)=399.865    |
 | E(IMPR)=94.451     E(VDW )=20.650     E(CDIH)=15.314     E(NOE )=20.210     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1607.219        E(kin)=829.292       temperature=1034.247   |
 | Etotal =777.927    grad(E)=67.302     E(BOND)=265.726    E(ANGL)=375.815    |
 | E(IMPR)=83.439     E(VDW )=20.945     E(CDIH)=14.160     E(NOE )=17.843     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1600.580        E(kin)=815.330       temperature=1016.834   |
 | Etotal =785.250    grad(E)=67.238     E(BOND)=291.796    E(ANGL)=371.979    |
 | E(IMPR)=74.787     E(VDW )=19.893     E(CDIH)=13.358     E(NOE )=13.438     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1586.738        E(kin)=741.698       temperature=925.004    |
 | Etotal =845.040    grad(E)=70.171     E(BOND)=292.798    E(ANGL)=421.565    |
 | E(IMPR)=75.713     E(VDW )=18.459     E(CDIH)=12.075     E(NOE )=24.430     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1583.244        E(kin)=816.775       temperature=1018.637   |
 | Etotal =766.469    grad(E)=66.360     E(BOND)=268.156    E(ANGL)=378.519    |
 | E(IMPR)=77.051     E(VDW )=17.835     E(CDIH)=11.952     E(NOE )=12.956     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1593.536        E(kin)=804.368       temperature=1003.163   |
 | Etotal =789.168    grad(E)=68.321     E(BOND)=275.019    E(ANGL)=408.735    |
 | E(IMPR)=60.650     E(VDW )=17.222     E(CDIH)=11.855     E(NOE )=15.687     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1594.702        E(kin)=830.307       temperature=1035.513   |
 | Etotal =764.395    grad(E)=65.348     E(BOND)=275.605    E(ANGL)=364.095    |
 | E(IMPR)=72.524     E(VDW )=17.456     E(CDIH)=9.425      E(NOE )=25.289     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1605.154        E(kin)=827.311       temperature=1031.776   |
 | Etotal =777.843    grad(E)=68.347     E(BOND)=277.247    E(ANGL)=383.494    |
 | E(IMPR)=63.298     E(VDW )=18.304     E(CDIH)=10.150     E(NOE )=25.350     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1610.906        E(kin)=747.795       temperature=932.608    |
 | Etotal =863.111    grad(E)=72.848     E(BOND)=314.784    E(ANGL)=427.413    |
 | E(IMPR)=74.920     E(VDW )=18.123     E(CDIH)=14.129     E(NOE )=13.743     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1600.943        E(kin)=801.088       temperature=999.073    |
 | Etotal =799.855    grad(E)=68.557     E(BOND)=285.328    E(ANGL)=381.558    |
 | E(IMPR)=84.768     E(VDW )=17.283     E(CDIH)=13.052     E(NOE )=17.866     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1607.878        E(kin)=816.893       temperature=1018.784   |
 | Etotal =790.985    grad(E)=66.849     E(BOND)=298.536    E(ANGL)=372.623    |
 | E(IMPR)=68.148     E(VDW )=16.415     E(CDIH)=10.083     E(NOE )=25.180     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1616.025        E(kin)=819.886       temperature=1022.516   |
 | Etotal =796.139    grad(E)=69.374     E(BOND)=308.971    E(ANGL)=364.820    |
 | E(IMPR)=66.637     E(VDW )=16.347     E(CDIH)=24.446     E(NOE )=14.918     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1612.067        E(kin)=852.575       temperature=1063.285   |
 | Etotal =759.491    grad(E)=64.011     E(BOND)=243.947    E(ANGL)=382.277    |
 | E(IMPR)=65.590     E(VDW )=16.216     E(CDIH)=24.963     E(NOE )=26.499     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1647.699        E(kin)=796.429       temperature=993.262    |
 | Etotal =851.270    grad(E)=72.664     E(BOND)=289.149    E(ANGL)=398.351    |
 | E(IMPR)=95.347     E(VDW )=16.838     E(CDIH)=25.208     E(NOE )=26.377     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1671.969        E(kin)=814.935       temperature=1016.342   |
 | Etotal =857.033    grad(E)=70.280     E(BOND)=286.881    E(ANGL)=416.118    |
 | E(IMPR)=65.010     E(VDW )=19.208     E(CDIH)=25.500     E(NOE )=44.316     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1623.748        E(kin)=795.104       temperature=991.610    |
 | Etotal =828.644    grad(E)=70.157     E(BOND)=287.351    E(ANGL)=381.690    |
 | E(IMPR)=82.882     E(VDW )=17.917     E(CDIH)=24.595     E(NOE )=34.208     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1649.481        E(kin)=799.836       temperature=997.512    |
 | Etotal =849.645    grad(E)=70.262     E(BOND)=310.315    E(ANGL)=394.859    |
 | E(IMPR)=81.419     E(VDW )=17.082     E(CDIH)=24.446     E(NOE )=21.524     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1631.280        E(kin)=799.802       temperature=997.469    |
 | Etotal =831.478    grad(E)=69.297     E(BOND)=312.256    E(ANGL)=384.926    |
 | E(IMPR)=62.295     E(VDW )=14.670     E(CDIH)=32.802     E(NOE )=24.530     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1611.419        E(kin)=794.473       temperature=990.823    |
 | Etotal =816.946    grad(E)=69.467     E(BOND)=292.998    E(ANGL)=401.291    |
 | E(IMPR)=73.011     E(VDW )=14.059     E(CDIH)=26.600     E(NOE )=8.987      |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1609.030        E(kin)=817.692       temperature=1019.780   |
 | Etotal =791.338    grad(E)=67.140     E(BOND)=280.812    E(ANGL)=396.697    |
 | E(IMPR)=63.959     E(VDW )=13.148     E(CDIH)=23.580     E(NOE )=13.143     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1621.928        E(kin)=810.803       temperature=1011.189   |
 | Etotal =811.125    grad(E)=67.613     E(BOND)=292.581    E(ANGL)=389.742    |
 | E(IMPR)=70.674     E(VDW )=13.846     E(CDIH)=21.952     E(NOE )=22.330     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1596.469        E(kin)=818.697       temperature=1021.033   |
 | Etotal =777.772    grad(E)=67.925     E(BOND)=285.916    E(ANGL)=381.235    |
 | E(IMPR)=65.519     E(VDW )=12.952     E(CDIH)=18.365     E(NOE )=13.785     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1608.537        E(kin)=786.442       temperature=980.807    |
 | Etotal =822.095    grad(E)=67.400     E(BOND)=288.940    E(ANGL)=412.692    |
 | E(IMPR)=72.807     E(VDW )=14.100     E(CDIH)=19.896     E(NOE )=13.660     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1610.805        E(kin)=858.362       temperature=1070.502   |
 | Etotal =752.443    grad(E)=65.882     E(BOND)=265.091    E(ANGL)=370.896    |
 | E(IMPR)=70.275     E(VDW )=14.797     E(CDIH)=13.943     E(NOE )=17.442     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1606.895        E(kin)=788.338       temperature=983.172    |
 | Etotal =818.556    grad(E)=66.977     E(BOND)=290.563    E(ANGL)=424.022    |
 | E(IMPR)=57.197     E(VDW )=15.894     E(CDIH)=16.798     E(NOE )=14.083     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1600.378        E(kin)=789.557       temperature=984.692    |
 | Etotal =810.821    grad(E)=66.947     E(BOND)=305.998    E(ANGL)=377.765    |
 | E(IMPR)=76.213     E(VDW )=17.106     E(CDIH)=20.024     E(NOE )=13.715     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1632.581        E(kin)=806.344       temperature=1005.628   |
 | Etotal =826.237    grad(E)=68.270     E(BOND)=300.284    E(ANGL)=383.755    |
 | E(IMPR)=80.602     E(VDW )=17.120     E(CDIH)=21.355     E(NOE )=23.121     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1566.690        E(kin)=784.049       temperature=977.823    |
 | Etotal =782.640    grad(E)=66.186     E(BOND)=277.538    E(ANGL)=393.712    |
 | E(IMPR)=71.884     E(VDW )=16.045     E(CDIH)=10.738     E(NOE )=12.723     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1573.753        E(kin)=797.339       temperature=994.397    |
 | Etotal =776.414    grad(E)=67.301     E(BOND)=287.695    E(ANGL)=375.021    |
 | E(IMPR)=50.886     E(VDW )=16.558     E(CDIH)=9.849      E(NOE )=36.405     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2677.076        E(kin)=793.526       temperature=989.641    |
 | Etotal =1883.550   grad(E)=141.761    E(BOND)=319.405    E(ANGL)=947.548    |
 | E(IMPR)=564.024    E(VDW )=17.857     E(CDIH)=8.904      E(NOE )=25.812     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1787.611        E(kin)=819.858       temperature=1022.482   |
 | Etotal =967.753    grad(E)=97.875     E(BOND)=313.441    E(ANGL)=432.529    |
 | E(IMPR)=152.771    E(VDW )=17.931     E(CDIH)=15.656     E(NOE )=35.425     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1748.499        E(kin)=819.700       temperature=1022.285   |
 | Etotal =928.798    grad(E)=96.361     E(BOND)=294.704    E(ANGL)=416.633    |
 | E(IMPR)=152.042    E(VDW )=19.279     E(CDIH)=16.235     E(NOE )=29.905     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1729.456        E(kin)=859.184       temperature=1071.527   |
 | Etotal =870.272    grad(E)=95.012     E(BOND)=282.880    E(ANGL)=392.836    |
 | E(IMPR)=131.328    E(VDW )=20.440     E(CDIH)=18.110     E(NOE )=24.676     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1720.881        E(kin)=794.861       temperature=991.306    |
 | Etotal =926.021    grad(E)=98.906     E(BOND)=320.078    E(ANGL)=410.499    |
 | E(IMPR)=126.334    E(VDW )=20.345     E(CDIH)=21.066     E(NOE )=27.699     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1695.837        E(kin)=812.758       temperature=1013.627   |
 | Etotal =883.079    grad(E)=94.941     E(BOND)=291.260    E(ANGL)=395.481    |
 | E(IMPR)=141.917    E(VDW )=20.600     E(CDIH)=15.116     E(NOE )=18.705     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1705.533        E(kin)=833.694       temperature=1039.737   |
 | Etotal =871.838    grad(E)=99.014     E(BOND)=329.231    E(ANGL)=348.334    |
 | E(IMPR)=142.527    E(VDW )=19.242     E(CDIH)=18.821     E(NOE )=13.684     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1718.779        E(kin)=813.509       temperature=1014.563   |
 | Etotal =905.271    grad(E)=100.414    E(BOND)=307.678    E(ANGL)=406.991    |
 | E(IMPR)=128.693    E(VDW )=18.702     E(CDIH)=24.262     E(NOE )=18.945     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1706.276        E(kin)=815.074       temperature=1016.516   |
 | Etotal =891.201    grad(E)=96.406     E(BOND)=294.467    E(ANGL)=430.705    |
 | E(IMPR)=111.207    E(VDW )=17.495     E(CDIH)=18.328     E(NOE )=18.998     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1722.857        E(kin)=768.607       temperature=958.564    |
 | Etotal =954.250    grad(E)=102.954    E(BOND)=322.641    E(ANGL)=405.182    |
 | E(IMPR)=154.884    E(VDW )=16.055     E(CDIH)=18.923     E(NOE )=36.565     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1727.407        E(kin)=784.616       temperature=978.530    |
 | Etotal =942.791    grad(E)=99.152     E(BOND)=342.209    E(ANGL)=412.022    |
 | E(IMPR)=114.504    E(VDW )=14.504     E(CDIH)=28.267     E(NOE )=31.286     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1724.927        E(kin)=795.630       temperature=992.265    |
 | Etotal =929.297    grad(E)=99.057     E(BOND)=307.112    E(ANGL)=409.163    |
 | E(IMPR)=137.343    E(VDW )=12.606     E(CDIH)=30.451     E(NOE )=32.623     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1727.383        E(kin)=792.028       temperature=987.773    |
 | Etotal =935.355    grad(E)=100.432    E(BOND)=283.783    E(ANGL)=443.164    |
 | E(IMPR)=143.618    E(VDW )=13.402     E(CDIH)=22.446     E(NOE )=28.941     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1708.600        E(kin)=825.813       temperature=1029.908   |
 | Etotal =882.787    grad(E)=97.020     E(BOND)=313.607    E(ANGL)=376.487    |
 | E(IMPR)=139.274    E(VDW )=14.064     E(CDIH)=16.037     E(NOE )=23.318     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1709.284        E(kin)=848.361       temperature=1058.029   |
 | Etotal =860.923    grad(E)=97.787     E(BOND)=291.101    E(ANGL)=408.320    |
 | E(IMPR)=96.101     E(VDW )=16.622     E(CDIH)=17.199     E(NOE )=31.581     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1688.353        E(kin)=760.564       temperature=948.533    |
 | Etotal =927.789    grad(E)=97.804     E(BOND)=286.577    E(ANGL)=436.390    |
 | E(IMPR)=134.947    E(VDW )=17.415     E(CDIH)=19.066     E(NOE )=33.395     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1700.666        E(kin)=759.091       temperature=946.696    |
 | Etotal =941.575    grad(E)=96.452     E(BOND)=306.467    E(ANGL)=466.039    |
 | E(IMPR)=105.753    E(VDW )=21.011     E(CDIH)=17.263     E(NOE )=25.042     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1710.363        E(kin)=811.010       temperature=1011.447   |
 | Etotal =899.354    grad(E)=97.665     E(BOND)=347.832    E(ANGL)=378.464    |
 | E(IMPR)=112.110    E(VDW )=21.152     E(CDIH)=10.430     E(NOE )=29.365     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1700.526        E(kin)=819.415       temperature=1021.929   |
 | Etotal =881.111    grad(E)=94.756     E(BOND)=297.609    E(ANGL)=406.321    |
 | E(IMPR)=122.153    E(VDW )=20.173     E(CDIH)=14.396     E(NOE )=20.459     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1715.455        E(kin)=839.741       temperature=1047.278   |
 | Etotal =875.714    grad(E)=96.387     E(BOND)=294.529    E(ANGL)=427.627    |
 | E(IMPR)=102.704    E(VDW )=19.426     E(CDIH)=14.122     E(NOE )=17.305     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1690.601        E(kin)=828.919       temperature=1033.782   |
 | Etotal =861.681    grad(E)=93.813     E(BOND)=278.110    E(ANGL)=424.715    |
 | E(IMPR)=103.255    E(VDW )=18.372     E(CDIH)=17.695     E(NOE )=19.535     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1681.491        E(kin)=758.965       temperature=946.540    |
 | Etotal =922.525    grad(E)=96.193     E(BOND)=350.151    E(ANGL)=401.630    |
 | E(IMPR)=108.499    E(VDW )=17.053     E(CDIH)=23.914     E(NOE )=21.278     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1695.524        E(kin)=810.992       temperature=1011.424   |
 | Etotal =884.533    grad(E)=96.918     E(BOND)=291.990    E(ANGL)=409.849    |
 | E(IMPR)=118.126    E(VDW )=17.682     E(CDIH)=22.946     E(NOE )=23.940     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1718.057        E(kin)=840.367       temperature=1048.060   |
 | Etotal =877.689    grad(E)=97.567     E(BOND)=315.567    E(ANGL)=373.703    |
 | E(IMPR)=125.634    E(VDW )=18.575     E(CDIH)=18.658     E(NOE )=25.553     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1721.277        E(kin)=847.257       temperature=1056.652   |
 | Etotal =874.021    grad(E)=96.981     E(BOND)=296.206    E(ANGL)=405.055    |
 | E(IMPR)=111.426    E(VDW )=20.307     E(CDIH)=19.871     E(NOE )=21.155     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1724.661        E(kin)=776.546       temperature=968.465    |
 | Etotal =948.116    grad(E)=97.296     E(BOND)=302.964    E(ANGL)=437.476    |
 | E(IMPR)=133.807    E(VDW )=22.379     E(CDIH)=16.255     E(NOE )=35.234     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1731.197        E(kin)=764.479       temperature=953.416    |
 | Etotal =966.718    grad(E)=99.491     E(BOND)=325.140    E(ANGL)=457.024    |
 | E(IMPR)=122.266    E(VDW )=21.680     E(CDIH)=21.491     E(NOE )=19.117     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1732.577        E(kin)=798.080       temperature=995.322    |
 | Etotal =934.497    grad(E)=98.387     E(BOND)=318.957    E(ANGL)=409.503    |
 | E(IMPR)=135.263    E(VDW )=20.833     E(CDIH)=17.757     E(NOE )=32.184     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1694.916        E(kin)=826.831       temperature=1031.178   |
 | Etotal =868.085    grad(E)=96.477     E(BOND)=303.012    E(ANGL)=383.455    |
 | E(IMPR)=118.661    E(VDW )=20.627     E(CDIH)=21.114     E(NOE )=21.216     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1715.113        E(kin)=787.955       temperature=982.694    |
 | Etotal =927.158    grad(E)=95.819     E(BOND)=299.067    E(ANGL)=453.292    |
 | E(IMPR)=110.144    E(VDW )=18.797     E(CDIH)=19.722     E(NOE )=26.135     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1733.804        E(kin)=845.323       temperature=1054.241   |
 | Etotal =888.480    grad(E)=100.117    E(BOND)=280.967    E(ANGL)=430.207    |
 | E(IMPR)=112.168    E(VDW )=18.265     E(CDIH)=24.437     E(NOE )=22.436     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1732.926        E(kin)=806.099       temperature=1005.322   |
 | Etotal =926.828    grad(E)=101.480    E(BOND)=327.433    E(ANGL)=394.623    |
 | E(IMPR)=136.906    E(VDW )=20.366     E(CDIH)=18.156     E(NOE )=29.343     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1718.026        E(kin)=860.729       temperature=1073.454   |
 | Etotal =857.296    grad(E)=101.192    E(BOND)=262.708    E(ANGL)=429.820    |
 | E(IMPR)=102.528    E(VDW )=23.601     E(CDIH)=16.871     E(NOE )=21.768     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1725.365        E(kin)=816.910       temperature=1018.804   |
 | Etotal =908.455    grad(E)=102.697    E(BOND)=316.785    E(ANGL)=420.866    |
 | E(IMPR)=104.982    E(VDW )=27.351     E(CDIH)=15.288     E(NOE )=23.183     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1713.606        E(kin)=839.407       temperature=1046.862   |
 | Etotal =874.199    grad(E)=94.414     E(BOND)=272.317    E(ANGL)=431.238    |
 | E(IMPR)=106.763    E(VDW )=27.746     E(CDIH)=16.716     E(NOE )=19.419     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1722.185        E(kin)=864.595       temperature=1078.275   |
 | Etotal =857.590    grad(E)=96.682     E(BOND)=289.544    E(ANGL)=376.579    |
 | E(IMPR)=120.166    E(VDW )=27.292     E(CDIH)=19.594     E(NOE )=24.416     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1755.562        E(kin)=758.767       temperature=946.293    |
 | Etotal =996.795    grad(E)=101.452    E(BOND)=333.457    E(ANGL)=469.175    |
 | E(IMPR)=118.350    E(VDW )=25.251     E(CDIH)=24.651     E(NOE )=25.912     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1750.094        E(kin)=788.686       temperature=983.605    |
 | Etotal =961.408    grad(E)=99.978     E(BOND)=328.155    E(ANGL)=412.992    |
 | E(IMPR)=132.718    E(VDW )=24.272     E(CDIH)=25.153     E(NOE )=38.120     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1714.840        E(kin)=811.843       temperature=1012.485   |
 | Etotal =902.997    grad(E)=99.339     E(BOND)=294.514    E(ANGL)=432.817    |
 | E(IMPR)=109.164    E(VDW )=23.958     E(CDIH)=17.486     E(NOE )=25.058     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1739.835        E(kin)=764.312       temperature=953.208    |
 | Etotal =975.523    grad(E)=102.527    E(BOND)=316.382    E(ANGL)=448.736    |
 | E(IMPR)=147.964    E(VDW )=25.606     E(CDIH)=16.798     E(NOE )=20.037     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1730.172        E(kin)=806.052       temperature=1005.264   |
 | Etotal =924.119    grad(E)=100.505    E(BOND)=305.163    E(ANGL)=421.540    |
 | E(IMPR)=127.217    E(VDW )=23.555     E(CDIH)=19.348     E(NOE )=27.296     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1707.207        E(kin)=822.571       temperature=1025.865   |
 | Etotal =884.636    grad(E)=97.274     E(BOND)=300.924    E(ANGL)=440.956    |
 | E(IMPR)=91.132     E(VDW )=22.183     E(CDIH)=11.695     E(NOE )=17.747     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1730.238        E(kin)=815.444       temperature=1016.977   |
 | Etotal =914.794    grad(E)=102.345    E(BOND)=295.533    E(ANGL)=436.259    |
 | E(IMPR)=126.233    E(VDW )=23.261     E(CDIH)=15.207     E(NOE )=18.301     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1728.142        E(kin)=769.858       temperature=960.125    |
 | Etotal =958.283    grad(E)=107.274    E(BOND)=303.838    E(ANGL)=447.871    |
 | E(IMPR)=130.764    E(VDW )=23.219     E(CDIH)=19.869     E(NOE )=32.722     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1726.326        E(kin)=828.959       temperature=1033.831   |
 | Etotal =897.368    grad(E)=101.642    E(BOND)=296.418    E(ANGL)=425.548    |
 | E(IMPR)=111.834    E(VDW )=22.002     E(CDIH)=14.389     E(NOE )=27.176     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1707.187        E(kin)=835.595       temperature=1042.107   |
 | Etotal =871.592    grad(E)=96.172     E(BOND)=279.066    E(ANGL)=397.550    |
 | E(IMPR)=125.828    E(VDW )=21.499     E(CDIH)=10.331     E(NOE )=37.318     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1714.187        E(kin)=790.515       temperature=985.886    |
 | Etotal =923.672    grad(E)=99.340     E(BOND)=333.340    E(ANGL)=432.312    |
 | E(IMPR)=94.288     E(VDW )=21.473     E(CDIH)=14.143     E(NOE )=28.118     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1701.298        E(kin)=802.218       temperature=1000.482   |
 | Etotal =899.080    grad(E)=97.163     E(BOND)=284.459    E(ANGL)=439.152    |
 | E(IMPR)=114.579    E(VDW )=21.163     E(CDIH)=19.641     E(NOE )=20.086     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1708.965        E(kin)=799.862       temperature=997.544    |
 | Etotal =909.103    grad(E)=99.729     E(BOND)=285.898    E(ANGL)=440.300    |
 | E(IMPR)=120.348    E(VDW )=19.025     E(CDIH)=17.376     E(NOE )=26.155     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1703.154        E(kin)=810.515       temperature=1010.829   |
 | Etotal =892.639    grad(E)=98.457     E(BOND)=312.114    E(ANGL)=417.037    |
 | E(IMPR)=95.391     E(VDW )=19.165     E(CDIH)=12.869     E(NOE )=36.062     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1710.403        E(kin)=842.390       temperature=1050.582   |
 | Etotal =868.013    grad(E)=97.513     E(BOND)=315.446    E(ANGL)=373.996    |
 | E(IMPR)=113.623    E(VDW )=18.628     E(CDIH)=16.848     E(NOE )=29.472     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1695.721        E(kin)=820.831       temperature=1023.695   |
 | Etotal =874.890    grad(E)=103.393    E(BOND)=309.308    E(ANGL)=386.208    |
 | E(IMPR)=116.250    E(VDW )=17.066     E(CDIH)=24.822     E(NOE )=21.237     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1708.466        E(kin)=789.358       temperature=984.444    |
 | Etotal =919.108    grad(E)=102.771    E(BOND)=288.806    E(ANGL)=436.018    |
 | E(IMPR)=130.668    E(VDW )=17.376     E(CDIH)=21.399     E(NOE )=24.842     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1705.109        E(kin)=820.078       temperature=1022.756   |
 | Etotal =885.031    grad(E)=99.345     E(BOND)=328.263    E(ANGL)=377.541    |
 | E(IMPR)=115.354    E(VDW )=16.758     E(CDIH)=21.184     E(NOE )=25.930     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1704.831        E(kin)=846.392       temperature=1055.573   |
 | Etotal =858.440    grad(E)=99.327     E(BOND)=277.610    E(ANGL)=417.142    |
 | E(IMPR)=106.833    E(VDW )=17.650     E(CDIH)=18.161     E(NOE )=21.043     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1704.527        E(kin)=760.157       temperature=948.026    |
 | Etotal =944.370    grad(E)=102.986    E(BOND)=337.594    E(ANGL)=419.170    |
 | E(IMPR)=126.415    E(VDW )=16.605     E(CDIH)=18.331     E(NOE )=26.256     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1682.578        E(kin)=822.356       temperature=1025.597   |
 | Etotal =860.222    grad(E)=99.026     E(BOND)=309.158    E(ANGL)=382.420    |
 | E(IMPR)=107.780    E(VDW )=17.015     E(CDIH)=19.717     E(NOE )=24.132     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1719.151        E(kin)=758.229       temperature=945.621    |
 | Etotal =960.922    grad(E)=102.090    E(BOND)=341.287    E(ANGL)=427.259    |
 | E(IMPR)=128.295    E(VDW )=17.826     E(CDIH)=29.027     E(NOE )=17.228     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1736.520        E(kin)=813.146       temperature=1014.111   |
 | Etotal =923.374    grad(E)=102.211    E(BOND)=293.119    E(ANGL)=450.317    |
 | E(IMPR)=104.905    E(VDW )=17.075     E(CDIH)=39.615     E(NOE )=18.342     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1725.492        E(kin)=784.710       temperature=978.647    |
 | Etotal =940.782    grad(E)=101.703    E(BOND)=341.514    E(ANGL)=431.861    |
 | E(IMPR)=105.986    E(VDW )=19.257     E(CDIH)=24.884     E(NOE )=17.280     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1712.541        E(kin)=837.052       temperature=1043.925   |
 | Etotal =875.489    grad(E)=101.996    E(BOND)=287.784    E(ANGL)=419.058    |
 | E(IMPR)=112.179    E(VDW )=19.103     E(CDIH)=13.897     E(NOE )=23.467     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1725.660        E(kin)=820.129       temperature=1022.819   |
 | Etotal =905.532    grad(E)=101.099    E(BOND)=341.805    E(ANGL)=382.867    |
 | E(IMPR)=110.910    E(VDW )=18.146     E(CDIH)=22.290     E(NOE )=29.514     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1727.728        E(kin)=808.762       temperature=1008.643   |
 | Etotal =918.966    grad(E)=104.968    E(BOND)=316.260    E(ANGL)=432.799    |
 | E(IMPR)=99.249     E(VDW )=18.961     E(CDIH)=15.860     E(NOE )=35.836     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1718.425        E(kin)=789.790       temperature=984.982    |
 | Etotal =928.635    grad(E)=102.869    E(BOND)=342.519    E(ANGL)=392.285    |
 | E(IMPR)=123.206    E(VDW )=17.460     E(CDIH)=16.901     E(NOE )=36.265     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1723.256        E(kin)=850.170       temperature=1060.285   |
 | Etotal =873.086    grad(E)=102.644    E(BOND)=331.043    E(ANGL)=379.279    |
 | E(IMPR)=100.940    E(VDW )=16.376     E(CDIH)=18.853     E(NOE )=26.594     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1728.560        E(kin)=817.327       temperature=1019.325   |
 | Etotal =911.233    grad(E)=104.502    E(BOND)=295.535    E(ANGL)=442.661    |
 | E(IMPR)=102.894    E(VDW )=16.226     E(CDIH)=23.280     E(NOE )=30.636     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1724.656        E(kin)=779.187       temperature=971.759    |
 | Etotal =945.469    grad(E)=104.844    E(BOND)=312.269    E(ANGL)=441.834    |
 | E(IMPR)=125.234    E(VDW )=17.461     E(CDIH)=21.504     E(NOE )=27.166     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1727.236        E(kin)=764.885       temperature=953.922    |
 | Etotal =962.352    grad(E)=107.114    E(BOND)=366.859    E(ANGL)=430.647    |
 | E(IMPR)=114.058    E(VDW )=17.198     E(CDIH)=11.612     E(NOE )=21.977     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1700.147        E(kin)=810.837       temperature=1011.231   |
 | Etotal =889.310    grad(E)=101.155    E(BOND)=323.261    E(ANGL)=405.191    |
 | E(IMPR)=104.310    E(VDW )=15.712     E(CDIH)=13.362     E(NOE )=27.474     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1706.618        E(kin)=825.692       temperature=1029.758   |
 | Etotal =880.926    grad(E)=100.338    E(BOND)=300.254    E(ANGL)=415.848    |
 | E(IMPR)=116.134    E(VDW )=18.161     E(CDIH)=11.127     E(NOE )=19.402     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1706.567        E(kin)=748.741       temperature=933.789    |
 | Etotal =957.826    grad(E)=105.220    E(BOND)=330.280    E(ANGL)=424.815    |
 | E(IMPR)=147.753    E(VDW )=17.085     E(CDIH)=16.124     E(NOE )=21.769     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1726.548        E(kin)=783.963       temperature=977.715    |
 | Etotal =942.585    grad(E)=105.713    E(BOND)=322.250    E(ANGL)=432.479    |
 | E(IMPR)=128.272    E(VDW )=17.313     E(CDIH)=18.475     E(NOE )=23.796     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1718.236        E(kin)=795.637       temperature=992.274    |
 | Etotal =922.599    grad(E)=105.703    E(BOND)=355.081    E(ANGL)=361.990    |
 | E(IMPR)=140.723    E(VDW )=15.898     E(CDIH)=15.812     E(NOE )=33.095     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1712.702        E(kin)=800.282       temperature=998.068    |
 | Etotal =912.419    grad(E)=106.734    E(BOND)=326.295    E(ANGL)=423.287    |
 | E(IMPR)=115.102    E(VDW )=15.466     E(CDIH)=13.021     E(NOE )=19.249     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1693.701        E(kin)=809.045       temperature=1008.997   |
 | Etotal =884.655    grad(E)=102.139    E(BOND)=308.424    E(ANGL)=416.744    |
 | E(IMPR)=107.722    E(VDW )=14.636     E(CDIH)=13.724     E(NOE )=23.405     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1696.641        E(kin)=796.583       temperature=993.454    |
 | Etotal =900.058    grad(E)=103.396    E(BOND)=292.243    E(ANGL)=438.356    |
 | E(IMPR)=117.467    E(VDW )=14.354     E(CDIH)=10.006     E(NOE )=27.632     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1691.041        E(kin)=834.648       temperature=1040.927   |
 | Etotal =856.393    grad(E)=98.876     E(BOND)=294.644    E(ANGL)=390.596    |
 | E(IMPR)=120.925    E(VDW )=14.449     E(CDIH)=11.511     E(NOE )=24.268     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1722.140        E(kin)=818.799       temperature=1021.161   |
 | Etotal =903.341    grad(E)=105.605    E(BOND)=306.649    E(ANGL)=393.169    |
 | E(IMPR)=155.368    E(VDW )=13.537     E(CDIH)=14.630     E(NOE )=19.987     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1677.318        E(kin)=843.264       temperature=1051.673   |
 | Etotal =834.054    grad(E)=98.141     E(BOND)=290.100    E(ANGL)=394.138    |
 | E(IMPR)=107.578    E(VDW )=13.278     E(CDIH)=13.703     E(NOE )=15.257     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1700.766        E(kin)=838.195       temperature=1045.350   |
 | Etotal =862.572    grad(E)=101.506    E(BOND)=274.175    E(ANGL)=420.672    |
 | E(IMPR)=117.553    E(VDW )=13.656     E(CDIH)=16.361     E(NOE )=20.155     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1678.954        E(kin)=799.998       temperature=997.714    |
 | Etotal =878.956    grad(E)=101.954    E(BOND)=354.418    E(ANGL)=390.527    |
 | E(IMPR)=90.292     E(VDW )=14.248     E(CDIH)=14.093     E(NOE )=15.378     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1699.184        E(kin)=822.933       temperature=1026.317   |
 | Etotal =876.250    grad(E)=101.862    E(BOND)=289.575    E(ANGL)=436.627    |
 | E(IMPR)=107.430    E(VDW )=15.187     E(CDIH)=11.299     E(NOE )=16.132     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1717.467        E(kin)=818.566       temperature=1020.871   |
 | Etotal =898.901    grad(E)=104.152    E(BOND)=289.549    E(ANGL)=427.867    |
 | E(IMPR)=131.488    E(VDW )=15.630     E(CDIH)=12.147     E(NOE )=22.220     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1684.819        E(kin)=805.492       temperature=1004.564   |
 | Etotal =879.327    grad(E)=101.335    E(BOND)=293.276    E(ANGL)=449.243    |
 | E(IMPR)=93.014     E(VDW )=15.901     E(CDIH)=11.845     E(NOE )=16.048     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1717.150        E(kin)=840.827       temperature=1048.632   |
 | Etotal =876.323    grad(E)=103.322    E(BOND)=274.825    E(ANGL)=443.485    |
 | E(IMPR)=112.482    E(VDW )=15.927     E(CDIH)=11.738     E(NOE )=17.867     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1711.469        E(kin)=801.834       temperature=1000.004   |
 | Etotal =909.635    grad(E)=103.600    E(BOND)=307.845    E(ANGL)=420.350    |
 | E(IMPR)=129.748    E(VDW )=16.724     E(CDIH)=12.985     E(NOE )=21.983     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1732.267        E(kin)=794.734       temperature=991.149    |
 | Etotal =937.532    grad(E)=108.991    E(BOND)=281.359    E(ANGL)=494.049    |
 | E(IMPR)=104.553    E(VDW )=18.288     E(CDIH)=12.387     E(NOE )=26.896     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1712.778        E(kin)=822.108       temperature=1025.287   |
 | Etotal =890.670    grad(E)=102.104    E(BOND)=310.189    E(ANGL)=425.399    |
 | E(IMPR)=104.954    E(VDW )=19.468     E(CDIH)=15.098     E(NOE )=15.562     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1716.781        E(kin)=752.900       temperature=938.976    |
 | Etotal =963.881    grad(E)=104.289    E(BOND)=304.449    E(ANGL)=474.124    |
 | E(IMPR)=131.808    E(VDW )=19.466     E(CDIH)=15.987     E(NOE )=18.047     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1723.061        E(kin)=757.501       temperature=944.713    |
 | Etotal =965.560    grad(E)=106.792    E(BOND)=322.670    E(ANGL)=459.974    |
 | E(IMPR)=134.395    E(VDW )=20.411     E(CDIH)=11.917     E(NOE )=16.194     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1720.591        E(kin)=768.292       temperature=958.172    |
 | Etotal =952.299    grad(E)=110.954    E(BOND)=295.227    E(ANGL)=486.261    |
 | E(IMPR)=112.334    E(VDW )=20.931     E(CDIH)=15.961     E(NOE )=21.584     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1712.952        E(kin)=771.137       temperature=961.720    |
 | Etotal =941.815    grad(E)=103.614    E(BOND)=282.953    E(ANGL)=458.784    |
 | E(IMPR)=147.394    E(VDW )=19.930     E(CDIH)=15.023     E(NOE )=17.731     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1724.410        E(kin)=796.637       temperature=993.522    |
 | Etotal =927.773    grad(E)=102.997    E(BOND)=323.745    E(ANGL)=432.171    |
 | E(IMPR)=114.922    E(VDW )=20.292     E(CDIH)=15.901     E(NOE )=20.741     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1699.924        E(kin)=864.797       temperature=1078.527   |
 | Etotal =835.128    grad(E)=98.403     E(BOND)=276.586    E(ANGL)=405.038    |
 | E(IMPR)=105.138    E(VDW )=19.512     E(CDIH)=13.151     E(NOE )=15.704     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1691.354        E(kin)=800.223       temperature=997.994    |
 | Etotal =891.130    grad(E)=100.464    E(BOND)=295.668    E(ANGL)=446.399    |
 | E(IMPR)=99.863     E(VDW )=20.241     E(CDIH)=13.024     E(NOE )=15.936     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1701.050        E(kin)=806.108       temperature=1005.333   |
 | Etotal =894.942    grad(E)=99.929     E(BOND)=294.502    E(ANGL)=423.530    |
 | E(IMPR)=114.914    E(VDW )=18.735     E(CDIH)=14.044     E(NOE )=29.217     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1693.227        E(kin)=780.797       temperature=973.767    |
 | Etotal =912.430    grad(E)=103.851    E(BOND)=319.092    E(ANGL)=432.141    |
 | E(IMPR)=111.395    E(VDW )=18.530     E(CDIH)=15.381     E(NOE )=15.891     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1712.399        E(kin)=764.262       temperature=953.145    |
 | Etotal =948.138    grad(E)=107.936    E(BOND)=308.678    E(ANGL)=445.644    |
 | E(IMPR)=129.949    E(VDW )=17.684     E(CDIH)=18.491     E(NOE )=27.692     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1708.532        E(kin)=782.886       temperature=976.372    |
 | Etotal =925.647    grad(E)=108.759    E(BOND)=319.080    E(ANGL)=433.504    |
 | E(IMPR)=120.722    E(VDW )=17.393     E(CDIH)=16.178     E(NOE )=18.770     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1715.431        E(kin)=765.858       temperature=955.136    |
 | Etotal =949.573    grad(E)=108.681    E(BOND)=337.767    E(ANGL)=416.960    |
 | E(IMPR)=140.663    E(VDW )=16.864     E(CDIH)=16.089     E(NOE )=21.229     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1733.963        E(kin)=733.752       temperature=915.095    |
 | Etotal =1000.211   grad(E)=112.742    E(BOND)=363.281    E(ANGL)=437.273    |
 | E(IMPR)=140.378    E(VDW )=15.277     E(CDIH)=13.778     E(NOE )=30.223     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1724.613        E(kin)=757.817       temperature=945.107    |
 | Etotal =966.796    grad(E)=110.569    E(BOND)=322.781    E(ANGL)=447.539    |
 | E(IMPR)=151.380    E(VDW )=16.633     E(CDIH)=13.609     E(NOE )=14.854     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1721.581        E(kin)=746.797       temperature=931.364    |
 | Etotal =974.784    grad(E)=111.727    E(BOND)=347.025    E(ANGL)=407.294    |
 | E(IMPR)=158.552    E(VDW )=16.979     E(CDIH)=19.862     E(NOE )=25.072     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1741.981        E(kin)=780.301       temperature=973.148    |
 | Etotal =961.680    grad(E)=112.218    E(BOND)=311.075    E(ANGL)=460.107    |
 | E(IMPR)=132.893    E(VDW )=18.311     E(CDIH)=20.817     E(NOE )=18.479     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1727.680        E(kin)=780.892       temperature=973.885    |
 | Etotal =946.788    grad(E)=109.222    E(BOND)=300.160    E(ANGL)=446.114    |
 | E(IMPR)=137.093    E(VDW )=17.228     E(CDIH)=20.382     E(NOE )=25.810     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1705.938        E(kin)=791.009       temperature=986.502    |
 | Etotal =914.930    grad(E)=106.708    E(BOND)=300.390    E(ANGL)=431.622    |
 | E(IMPR)=133.549    E(VDW )=16.248     E(CDIH)=15.590     E(NOE )=17.530     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1709.438        E(kin)=805.665       temperature=1004.781   |
 | Etotal =903.773    grad(E)=106.335    E(BOND)=296.687    E(ANGL)=435.964    |
 | E(IMPR)=121.839    E(VDW )=16.370     E(CDIH)=14.387     E(NOE )=18.527     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1698.986        E(kin)=807.234       temperature=1006.737   |
 | Etotal =891.752    grad(E)=103.542    E(BOND)=302.410    E(ANGL)=427.079    |
 | E(IMPR)=118.805    E(VDW )=16.725     E(CDIH)=13.537     E(NOE )=13.196     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1705.622        E(kin)=792.974       temperature=988.953    |
 | Etotal =912.648    grad(E)=104.924    E(BOND)=303.191    E(ANGL)=436.193    |
 | E(IMPR)=119.758    E(VDW )=17.119     E(CDIH)=14.678     E(NOE )=21.709     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1709.001        E(kin)=796.998       temperature=993.972    |
 | Etotal =912.002    grad(E)=102.288    E(BOND)=297.281    E(ANGL)=457.472    |
 | E(IMPR)=111.333    E(VDW )=17.250     E(CDIH)=14.823     E(NOE )=13.843     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1710.756        E(kin)=764.112       temperature=952.959    |
 | Etotal =946.643    grad(E)=104.973    E(BOND)=334.955    E(ANGL)=430.856    |
 | E(IMPR)=127.600    E(VDW )=17.463     E(CDIH)=18.440     E(NOE )=17.331     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1705.808        E(kin)=799.917       temperature=997.612    |
 | Etotal =905.892    grad(E)=103.085    E(BOND)=311.245    E(ANGL)=406.266    |
 | E(IMPR)=129.359    E(VDW )=17.784     E(CDIH)=17.167     E(NOE )=24.070     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1708.691        E(kin)=835.034       temperature=1041.408   |
 | Etotal =873.657    grad(E)=100.297    E(BOND)=318.797    E(ANGL)=385.056    |
 | E(IMPR)=113.111    E(VDW )=16.418     E(CDIH)=15.750     E(NOE )=24.524     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1726.704        E(kin)=818.332       temperature=1020.579   |
 | Etotal =908.372    grad(E)=103.618    E(BOND)=308.346    E(ANGL)=434.726    |
 | E(IMPR)=103.721    E(VDW )=15.921     E(CDIH)=22.547     E(NOE )=23.110     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1719.914        E(kin)=783.681       temperature=977.364    |
 | Etotal =936.233    grad(E)=105.178    E(BOND)=343.358    E(ANGL)=406.021    |
 | E(IMPR)=130.688    E(VDW )=14.910     E(CDIH)=15.823     E(NOE )=25.435     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1710.446        E(kin)=775.042       temperature=966.590    |
 | Etotal =935.404    grad(E)=104.872    E(BOND)=354.011    E(ANGL)=422.936    |
 | E(IMPR)=112.089    E(VDW )=15.132     E(CDIH)=14.835     E(NOE )=16.402     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1719.021        E(kin)=801.254       temperature=999.279    |
 | Etotal =917.767    grad(E)=104.862    E(BOND)=322.867    E(ANGL)=409.293    |
 | E(IMPR)=130.825    E(VDW )=16.010     E(CDIH)=18.271     E(NOE )=20.501     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1727.897        E(kin)=769.302       temperature=959.431    |
 | Etotal =958.595    grad(E)=112.448    E(BOND)=285.606    E(ANGL)=471.293    |
 | E(IMPR)=140.994    E(VDW )=16.526     E(CDIH)=19.487     E(NOE )=24.690     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1718.878        E(kin)=775.049       temperature=966.598    |
 | Etotal =943.829    grad(E)=107.371    E(BOND)=292.013    E(ANGL)=447.501    |
 | E(IMPR)=152.675    E(VDW )=16.488     E(CDIH)=17.532     E(NOE )=17.620     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1706.205        E(kin)=818.705       temperature=1021.044   |
 | Etotal =887.500    grad(E)=99.953     E(BOND)=284.572    E(ANGL)=409.470    |
 | E(IMPR)=132.374    E(VDW )=15.927     E(CDIH)=22.030     E(NOE )=23.127     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1729.743        E(kin)=806.150       temperature=1005.386   |
 | Etotal =923.592    grad(E)=106.809    E(BOND)=293.422    E(ANGL)=461.824    |
 | E(IMPR)=115.420    E(VDW )=15.595     E(CDIH)=18.845     E(NOE )=18.486     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1702.279        E(kin)=856.135       temperature=1067.724   |
 | Etotal =846.144    grad(E)=100.388    E(BOND)=297.565    E(ANGL)=389.038    |
 | E(IMPR)=104.461    E(VDW )=14.569     E(CDIH)=12.447     E(NOE )=28.064     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1716.111        E(kin)=794.948       temperature=991.416    |
 | Etotal =921.162    grad(E)=108.195    E(BOND)=259.808    E(ANGL)=458.160    |
 | E(IMPR)=155.485    E(VDW )=16.353     E(CDIH)=14.544     E(NOE )=16.811     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1736.171        E(kin)=779.409       temperature=972.036    |
 | Etotal =956.762    grad(E)=109.144    E(BOND)=277.562    E(ANGL)=492.625    |
 | E(IMPR)=136.452    E(VDW )=15.614     E(CDIH)=16.634     E(NOE )=17.875     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1717.680        E(kin)=758.605       temperature=946.090    |
 | Etotal =959.075    grad(E)=108.025    E(BOND)=348.624    E(ANGL)=439.552    |
 | E(IMPR)=120.806    E(VDW )=17.291     E(CDIH)=14.649     E(NOE )=18.154     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1717.184        E(kin)=806.430       temperature=1005.735   |
 | Etotal =910.754    grad(E)=106.796    E(BOND)=287.404    E(ANGL)=429.230    |
 | E(IMPR)=141.597    E(VDW )=18.323     E(CDIH)=17.189     E(NOE )=17.009     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1725.389        E(kin)=820.835       temperature=1023.700   |
 | Etotal =904.554    grad(E)=106.488    E(BOND)=314.942    E(ANGL)=393.101    |
 | E(IMPR)=129.243    E(VDW )=18.576     E(CDIH)=24.258     E(NOE )=24.434     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1699.837        E(kin)=804.435       temperature=1003.247   |
 | Etotal =895.402    grad(E)=100.077    E(BOND)=325.169    E(ANGL)=385.419    |
 | E(IMPR)=123.915    E(VDW )=19.152     E(CDIH)=25.126     E(NOE )=16.622     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1725.236        E(kin)=799.951       temperature=997.655    |
 | Etotal =925.285    grad(E)=106.507    E(BOND)=321.274    E(ANGL)=427.484    |
 | E(IMPR)=122.989    E(VDW )=19.393     E(CDIH)=18.819     E(NOE )=15.326     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1713.670        E(kin)=794.514       temperature=990.874    |
 | Etotal =919.156    grad(E)=105.661    E(BOND)=278.568    E(ANGL)=467.347    |
 | E(IMPR)=112.885    E(VDW )=16.866     E(CDIH)=21.289     E(NOE )=22.202     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1716.541        E(kin)=804.418       temperature=1003.226   |
 | Etotal =912.123    grad(E)=107.574    E(BOND)=325.223    E(ANGL)=406.882    |
 | E(IMPR)=118.659    E(VDW )=17.270     E(CDIH)=22.149     E(NOE )=21.939     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1704.334        E(kin)=785.212       temperature=979.273    |
 | Etotal =919.122    grad(E)=104.411    E(BOND)=325.482    E(ANGL)=412.284    |
 | E(IMPR)=127.620    E(VDW )=16.010     E(CDIH)=17.359     E(NOE )=20.368     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1712.943        E(kin)=727.091       temperature=906.788    |
 | Etotal =985.852    grad(E)=109.536    E(BOND)=327.851    E(ANGL)=467.897    |
 | E(IMPR)=131.609    E(VDW )=16.174     E(CDIH)=19.005     E(NOE )=23.315     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1714.840        E(kin)=810.491       temperature=1010.799   |
 | Etotal =904.350    grad(E)=106.801    E(BOND)=306.623    E(ANGL)=410.825    |
 | E(IMPR)=115.630    E(VDW )=14.401     E(CDIH)=20.626     E(NOE )=36.244     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2441.450        E(kin)=830.109       temperature=1035.266   |
 | Etotal =1611.341   grad(E)=113.819    E(BOND)=340.450    E(ANGL)=382.625    |
 | E(IMPR)=112.312    E(VDW )=8.855      E(CDIH)=740.932    E(NOE )=26.166     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1567.141        E(kin)=757.771       temperature=945.050    |
 | Etotal =809.370    grad(E)=85.000     E(BOND)=225.209    E(ANGL)=348.092    |
 | E(IMPR)=75.721     E(VDW )=9.256      E(CDIH)=20.888     E(NOE )=130.203    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994790     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1570.181        E(kin)=757.771       temperature=945.050    |
 | Etotal =812.410    grad(E)=85.001     E(BOND)=225.209    E(ANGL)=348.092    |
 | E(IMPR)=75.721     E(VDW )=12.296     E(CDIH)=20.888     E(NOE )=130.203    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1544.819        E(kin)=702.980       temperature=876.718    |
 | Etotal =841.838    grad(E)=88.728     E(BOND)=236.805    E(ANGL)=353.771    |
 | E(IMPR)=91.552     E(VDW )=14.954     E(CDIH)=75.889     E(NOE )=68.867     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.974131     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1549.749        E(kin)=702.980       temperature=876.718    |
 | Etotal =846.769    grad(E)=88.730     E(BOND)=236.805    E(ANGL)=353.771    |
 | E(IMPR)=91.552     E(VDW )=19.885     E(CDIH)=75.889     E(NOE )=68.867     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1451.516        E(kin)=656.322       temperature=818.528    |
 | Etotal =795.194    grad(E)=85.026     E(BOND)=231.008    E(ANGL)=376.813    |
 | E(IMPR)=80.441     E(VDW )=11.976     E(CDIH)=32.109     E(NOE )=62.847     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.962974     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1455.194        E(kin)=656.322       temperature=818.528    |
 | Etotal =798.873    grad(E)=85.030     E(BOND)=231.008    E(ANGL)=376.813    |
 | E(IMPR)=80.441     E(VDW )=15.654     E(CDIH)=32.109     E(NOE )=62.847     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1477.659        E(kin)=634.458       temperature=791.261    |
 | Etotal =843.201    grad(E)=84.705     E(BOND)=232.771    E(ANGL)=354.445    |
 | E(IMPR)=101.383    E(VDW )=31.325     E(CDIH)=35.922     E(NOE )=87.354     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989077     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1488.462        E(kin)=634.458       temperature=791.261    |
 | Etotal =854.004    grad(E)=84.715     E(BOND)=232.771    E(ANGL)=354.445    |
 | E(IMPR)=101.383    E(VDW )=42.128     E(CDIH)=35.922     E(NOE )=87.354     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1310.009        E(kin)=620.383       temperature=773.707    |
 | Etotal =689.626    grad(E)=81.920     E(BOND)=191.191    E(ANGL)=307.357    |
 | E(IMPR)=79.834     E(VDW )=20.189     E(CDIH)=33.983     E(NOE )=57.073     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03161     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1316.075        E(kin)=620.383       temperature=773.707    |
 | Etotal =695.692    grad(E)=81.925     E(BOND)=191.191    E(ANGL)=307.357    |
 | E(IMPR)=79.834     E(VDW )=26.255     E(CDIH)=33.983     E(NOE )=57.073     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1203.877        E(kin)=543.977       temperature=678.418    |
 | Etotal =659.900    grad(E)=76.432     E(BOND)=200.076    E(ANGL)=264.809    |
 | E(IMPR)=70.685     E(VDW )=25.182     E(CDIH)=12.144     E(NOE )=87.003     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969169     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1211.484        E(kin)=543.977       temperature=678.418    |
 | Etotal =667.507    grad(E)=76.443     E(BOND)=200.076    E(ANGL)=264.809    |
 | E(IMPR)=70.685     E(VDW )=32.789     E(CDIH)=12.144     E(NOE )=87.003     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1186.151        E(kin)=498.176       temperature=621.298    |
 | Etotal =687.975    grad(E)=83.254     E(BOND)=184.252    E(ANGL)=311.238    |
 | E(IMPR)=78.890     E(VDW )=27.879     E(CDIH)=34.370     E(NOE )=51.346     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.955843     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1194.446        E(kin)=498.176       temperature=621.298    |
 | Etotal =696.270    grad(E)=83.245     E(BOND)=184.252    E(ANGL)=311.238    |
 | E(IMPR)=78.890     E(VDW )=36.175     E(CDIH)=34.370     E(NOE )=51.346     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1065.245        E(kin)=500.817       temperature=624.591    |
 | Etotal =564.428    grad(E)=73.383     E(BOND)=164.695    E(ANGL)=238.053    |
 | E(IMPR)=54.633     E(VDW )=35.740     E(CDIH)=22.242     E(NOE )=49.066     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04098     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1075.732        E(kin)=500.817       temperature=624.591    |
 | Etotal =574.915    grad(E)=73.385     E(BOND)=164.695    E(ANGL)=238.053    |
 | E(IMPR)=54.633     E(VDW )=46.227     E(CDIH)=22.242     E(NOE )=49.066     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=993.008         E(kin)=457.288       temperature=570.305    |
 | Etotal =535.719    grad(E)=69.250     E(BOND)=153.595    E(ANGL)=218.764    |
 | E(IMPR)=53.654     E(VDW )=25.645     E(CDIH)=9.903      E(NOE )=74.159     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03692     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=999.286         E(kin)=457.288       temperature=570.305    |
 | Etotal =541.997    grad(E)=69.251     E(BOND)=153.595    E(ANGL)=218.764    |
 | E(IMPR)=53.654     E(VDW )=31.923     E(CDIH)=9.903      E(NOE )=74.159     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=904.212         E(kin)=389.843       temperature=486.191    |
 | Etotal =514.369    grad(E)=66.785     E(BOND)=142.641    E(ANGL)=209.087    |
 | E(IMPR)=60.328     E(VDW )=30.524     E(CDIH)=14.163     E(NOE )=57.625     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972382     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=911.221         E(kin)=389.843       temperature=486.191    |
 | Etotal =521.378    grad(E)=66.808     E(BOND)=142.641    E(ANGL)=209.087    |
 | E(IMPR)=60.328     E(VDW )=37.534     E(CDIH)=14.163     E(NOE )=57.625     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=847.200         E(kin)=362.122       temperature=451.619    |
 | Etotal =485.078    grad(E)=67.925     E(BOND)=137.626    E(ANGL)=201.916    |
 | E(IMPR)=45.885     E(VDW )=30.273     E(CDIH)=14.959     E(NOE )=54.420     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00360     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=853.261         E(kin)=362.122       temperature=451.619    |
 | Etotal =491.139    grad(E)=67.932     E(BOND)=137.626    E(ANGL)=201.916    |
 | E(IMPR)=45.885     E(VDW )=36.333     E(CDIH)=14.959     E(NOE )=54.420     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=765.232         E(kin)=320.954       temperature=400.276    |
 | Etotal =444.278    grad(E)=62.859     E(BOND)=124.131    E(ANGL)=170.041    |
 | E(IMPR)=47.876     E(VDW )=20.352     E(CDIH)=24.245     E(NOE )=57.632     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00069     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=768.338         E(kin)=320.954       temperature=400.276    |
 | Etotal =447.384    grad(E)=62.887     E(BOND)=124.131    E(ANGL)=170.041    |
 | E(IMPR)=47.876     E(VDW )=23.458     E(CDIH)=24.245     E(NOE )=57.632     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=667.441         E(kin)=282.018       temperature=351.717    |
 | Etotal =385.423    grad(E)=58.860     E(BOND)=91.772     E(ANGL)=154.426    |
 | E(IMPR)=47.419     E(VDW )=19.446     E(CDIH)=16.229     E(NOE )=56.130     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00491     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=670.623         E(kin)=282.018       temperature=351.717    |
 | Etotal =388.605    grad(E)=58.874     E(BOND)=91.772     E(ANGL)=154.426    |
 | E(IMPR)=47.419     E(VDW )=22.629     E(CDIH)=16.229     E(NOE )=56.130     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=595.782         E(kin)=241.263       temperature=300.890    |
 | Etotal =354.519    grad(E)=56.197     E(BOND)=95.521     E(ANGL)=134.194    |
 | E(IMPR)=32.288     E(VDW )=28.529     E(CDIH)=16.506     E(NOE )=47.481     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00297     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=600.156         E(kin)=241.263       temperature=300.890    |
 | Etotal =358.893    grad(E)=56.223     E(BOND)=95.521     E(ANGL)=134.194    |
 | E(IMPR)=32.288     E(VDW )=32.903     E(CDIH)=16.506     E(NOE )=47.481     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=510.214         E(kin)=198.129       temperature=247.096    |
 | Etotal =312.085    grad(E)=50.661     E(BOND)=75.451     E(ANGL)=116.415    |
 | E(IMPR)=29.198     E(VDW )=19.575     E(CDIH)=17.809     E(NOE )=53.637     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988382     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=511.353         E(kin)=198.129       temperature=247.096    |
 | Etotal =313.224    grad(E)=50.694     E(BOND)=75.451     E(ANGL)=116.415    |
 | E(IMPR)=29.198     E(VDW )=20.715     E(CDIH)=17.809     E(NOE )=53.637     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=425.772         E(kin)=166.125       temperature=207.183    |
 | Etotal =259.647    grad(E)=46.037     E(BOND)=63.670     E(ANGL)=93.638     |
 | E(IMPR)=24.342     E(VDW )=7.193      E(CDIH)=8.307      E(NOE )=62.497     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03591     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=424.332         E(kin)=166.125       temperature=207.183    |
 | Etotal =258.207    grad(E)=46.055     E(BOND)=63.670     E(ANGL)=93.638     |
 | E(IMPR)=24.342     E(VDW )=5.753      E(CDIH)=8.307      E(NOE )=62.497     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=346.211         E(kin)=121.305       temperature=151.285    |
 | Etotal =224.905    grad(E)=40.349     E(BOND)=51.195     E(ANGL)=77.662     |
 | E(IMPR)=15.533     E(VDW )=5.068      E(CDIH)=11.717     E(NOE )=63.730     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00857     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=344.762         E(kin)=121.305       temperature=151.285    |
 | Etotal =223.456    grad(E)=40.347     E(BOND)=51.195     E(ANGL)=77.662     |
 | E(IMPR)=15.533     E(VDW )=3.619      E(CDIH)=11.717     E(NOE )=63.730     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=261.221         E(kin)=82.807        temperature=103.272    |
 | Etotal =178.414    grad(E)=34.081     E(BOND)=28.850     E(ANGL)=60.081     |
 | E(IMPR)=13.819     E(VDW )=3.939      E(CDIH)=12.702     E(NOE )=59.023     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03272     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =126.402    grad(E)=2.986      E(BOND)=4.241      E(ANGL)=21.017     |
 | E(IMPR)=4.477      E(VDW )=26.445     E(CDIH)=12.535     E(NOE )=57.686     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.084    grad(E)=1.851      E(BOND)=4.197      E(ANGL)=20.505     |
 | E(IMPR)=3.720      E(VDW )=23.460     E(CDIH)=11.144     E(NOE )=59.058     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.068    grad(E)=1.412      E(BOND)=4.287      E(ANGL)=20.396     |
 | E(IMPR)=3.513      E(VDW )=21.650     E(CDIH)=10.582     E(NOE )=59.640     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.957    grad(E)=1.183      E(BOND)=4.042      E(ANGL)=19.576     |
 | E(IMPR)=3.413      E(VDW )=19.769     E(CDIH)=10.756     E(NOE )=60.401     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.264    grad(E)=1.449      E(BOND)=3.898      E(ANGL)=19.711     |
 | E(IMPR)=3.407      E(VDW )=18.585     E(CDIH)=11.151     E(NOE )=59.513     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.025    grad(E)=1.235      E(BOND)=3.791      E(ANGL)=19.148     |
 | E(IMPR)=3.465      E(VDW )=18.017     E(CDIH)=10.998     E(NOE )=59.606     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.321    grad(E)=0.976      E(BOND)=3.735      E(ANGL)=18.586     |
 | E(IMPR)=3.445      E(VDW )=17.701     E(CDIH)=11.203     E(NOE )=59.651     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.766    grad(E)=0.625      E(BOND)=3.853      E(ANGL)=18.376     |
 | E(IMPR)=3.382      E(VDW )=17.556     E(CDIH)=11.269     E(NOE )=59.331     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.389    grad(E)=0.632      E(BOND)=3.750      E(ANGL)=18.129     |
 | E(IMPR)=3.294      E(VDW )=17.473     E(CDIH)=11.245     E(NOE )=59.498     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.995    grad(E)=0.750      E(BOND)=3.645      E(ANGL)=18.034     |
 | E(IMPR)=3.208      E(VDW )=17.440     E(CDIH)=11.341     E(NOE )=59.327     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.767    grad(E)=0.482      E(BOND)=3.627      E(ANGL)=17.797     |
 | E(IMPR)=3.323      E(VDW )=17.432     E(CDIH)=11.389     E(NOE )=59.198     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.595    grad(E)=0.517      E(BOND)=3.655      E(ANGL)=17.848     |
 | E(IMPR)=3.288      E(VDW )=17.236     E(CDIH)=11.161     E(NOE )=59.407     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.446    grad(E)=0.491      E(BOND)=3.641      E(ANGL)=18.067     |
 | E(IMPR)=3.281      E(VDW )=17.361     E(CDIH)=10.929     E(NOE )=59.167     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.281    grad(E)=0.555      E(BOND)=3.658      E(ANGL)=17.979     |
 | E(IMPR)=3.280      E(VDW )=17.271     E(CDIH)=11.060     E(NOE )=59.033     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.043    grad(E)=0.538      E(BOND)=3.588      E(ANGL)=18.019     |
 | E(IMPR)=3.443      E(VDW )=17.051     E(CDIH)=10.995     E(NOE )=58.947     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.837    grad(E)=0.579      E(BOND)=3.526      E(ANGL)=18.062     |
 | E(IMPR)=3.420      E(VDW )=16.969     E(CDIH)=10.887     E(NOE )=58.972     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.646    grad(E)=0.495      E(BOND)=3.576      E(ANGL)=18.150     |
 | E(IMPR)=3.417      E(VDW )=16.848     E(CDIH)=10.575     E(NOE )=59.080     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.402    grad(E)=0.419      E(BOND)=3.685      E(ANGL)=18.282     |
 | E(IMPR)=3.414      E(VDW )=16.870     E(CDIH)=10.247     E(NOE )=58.905     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.094    grad(E)=0.652      E(BOND)=3.610      E(ANGL)=18.394     |
 | E(IMPR)=3.391      E(VDW )=16.521     E(CDIH)=10.167     E(NOE )=59.012     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.717    grad(E)=0.666      E(BOND)=3.465      E(ANGL)=18.268     |
 | E(IMPR)=3.296      E(VDW )=16.349     E(CDIH)=10.246     E(NOE )=59.092     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.466    grad(E)=0.539      E(BOND)=3.387      E(ANGL)=18.091     |
 | E(IMPR)=3.256      E(VDW )=16.648     E(CDIH)=10.080     E(NOE )=59.004     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.228    grad(E)=0.456      E(BOND)=3.544      E(ANGL)=17.939     |
 | E(IMPR)=3.316      E(VDW )=16.466     E(CDIH)=9.858      E(NOE )=59.105     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.050    grad(E)=0.458      E(BOND)=3.554      E(ANGL)=17.828     |
 | E(IMPR)=3.269      E(VDW )=16.211     E(CDIH)=9.864      E(NOE )=59.324     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.821    grad(E)=0.486      E(BOND)=3.467      E(ANGL)=17.476     |
 | E(IMPR)=3.256      E(VDW )=16.098     E(CDIH)=10.205     E(NOE )=59.319     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.619    grad(E)=0.472      E(BOND)=3.379      E(ANGL)=17.476     |
 | E(IMPR)=3.197      E(VDW )=16.143     E(CDIH)=10.273     E(NOE )=59.151     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.394    grad(E)=0.492      E(BOND)=3.430      E(ANGL)=17.495     |
 | E(IMPR)=3.135      E(VDW )=15.837     E(CDIH)=10.209     E(NOE )=59.288     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.181    grad(E)=0.542      E(BOND)=3.645      E(ANGL)=17.455     |
 | E(IMPR)=3.180      E(VDW )=15.389     E(CDIH)=10.328     E(NOE )=59.184     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.974    grad(E)=0.397      E(BOND)=3.778      E(ANGL)=17.351     |
 | E(IMPR)=3.181      E(VDW )=15.403     E(CDIH)=10.676     E(NOE )=58.584     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.847    grad(E)=0.396      E(BOND)=3.770      E(ANGL)=17.167     |
 | E(IMPR)=3.192      E(VDW )=15.394     E(CDIH)=10.947     E(NOE )=58.377     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.614    grad(E)=0.742      E(BOND)=3.683      E(ANGL)=17.248     |
 | E(IMPR)=3.164      E(VDW )=15.252     E(CDIH)=11.101     E(NOE )=58.166     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.436    grad(E)=0.418      E(BOND)=3.631      E(ANGL)=17.271     |
 | E(IMPR)=3.158      E(VDW )=15.283     E(CDIH)=11.029     E(NOE )=58.064     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.326    grad(E)=0.207      E(BOND)=3.587      E(ANGL)=17.431     |
 | E(IMPR)=3.257      E(VDW )=15.181     E(CDIH)=11.005     E(NOE )=57.866     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.252    grad(E)=0.273      E(BOND)=3.515      E(ANGL)=17.533     |
 | E(IMPR)=3.276      E(VDW )=15.175     E(CDIH)=10.980     E(NOE )=57.774     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.188    grad(E)=0.222      E(BOND)=3.478      E(ANGL)=17.495     |
 | E(IMPR)=3.296      E(VDW )=15.149     E(CDIH)=10.978     E(NOE )=57.792     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.140    grad(E)=0.253      E(BOND)=3.474      E(ANGL)=17.558     |
 | E(IMPR)=3.310      E(VDW )=15.044     E(CDIH)=10.972     E(NOE )=57.781     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.084    grad(E)=0.309      E(BOND)=3.491      E(ANGL)=17.622     |
 | E(IMPR)=3.283      E(VDW )=14.913     E(CDIH)=10.876     E(NOE )=57.899     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.028    grad(E)=0.276      E(BOND)=3.460      E(ANGL)=17.612     |
 | E(IMPR)=3.264      E(VDW )=14.863     E(CDIH)=10.868     E(NOE )=57.960     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =107.979    grad(E)=0.222      E(BOND)=3.412      E(ANGL)=17.616     |
 | E(IMPR)=3.242      E(VDW )=14.900     E(CDIH)=10.898     E(NOE )=57.910     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =107.946    grad(E)=0.200      E(BOND)=3.366      E(ANGL)=17.509     |
 | E(IMPR)=3.274      E(VDW )=14.942     E(CDIH)=10.818     E(NOE )=58.037     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =107.911    grad(E)=0.221      E(BOND)=3.380      E(ANGL)=17.500     |
 | E(IMPR)=3.239      E(VDW )=14.955     E(CDIH)=10.732     E(NOE )=58.105     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.106 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.106  E(NOE)=  42.783

 NOEPRI: RMS diff. =   0.085,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.085,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.849230E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.517  Energy=    0.009 C=    1.000 Equil=  -70.065 Delta=   -5.548
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.151  Energy=    0.034 C=    1.000 Equil=  -31.762 Delta=  -10.611
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.709
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.70918     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.352525E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.481
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.481299     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.386
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.385641     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_64.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_64.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    65.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.206512030E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.05600     -0.10591     -0.03356
         ang. mom. [amu A/ps]  : -12938.72666 -60246.06395  81271.61680
         kin. ener. [Kcal/mol] :      0.49762
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1556.479        E(kin)=776.950       temperature=968.970    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1993.225        E(kin)=791.101       temperature=986.618    |
 | Etotal =1202.124   grad(E)=59.825     E(BOND)=212.492    E(ANGL)=388.806    |
 | E(IMPR)=120.728    E(VDW )=11.756     E(CDIH)=150.101    E(NOE )=318.241    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1925.638        E(kin)=829.294       temperature=1034.249   |
 | Etotal =1096.344   grad(E)=56.527     E(BOND)=191.767    E(ANGL)=353.263    |
 | E(IMPR)=98.753     E(VDW )=13.746     E(CDIH)=136.303    E(NOE )=302.511    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1867.165        E(kin)=837.695       temperature=1044.727   |
 | Etotal =1029.469   grad(E)=57.247     E(BOND)=195.348    E(ANGL)=349.119    |
 | E(IMPR)=87.057     E(VDW )=15.339     E(CDIH)=100.084    E(NOE )=282.521    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1782.717        E(kin)=778.328       temperature=970.688    |
 | Etotal =1004.388   grad(E)=57.411     E(BOND)=216.891    E(ANGL)=357.715    |
 | E(IMPR)=92.437     E(VDW )=20.663     E(CDIH)=84.495     E(NOE )=232.186    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1746.950        E(kin)=799.607       temperature=997.225    |
 | Etotal =947.344    grad(E)=55.735     E(BOND)=186.939    E(ANGL)=342.327    |
 | E(IMPR)=97.677     E(VDW )=21.606     E(CDIH)=87.609     E(NOE )=211.186    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1690.044        E(kin)=775.939       temperature=967.708    |
 | Etotal =914.106    grad(E)=53.251     E(BOND)=180.700    E(ANGL)=363.182    |
 | E(IMPR)=76.739     E(VDW )=23.348     E(CDIH)=81.120     E(NOE )=189.016    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1625.445        E(kin)=807.391       temperature=1006.934   |
 | Etotal =818.054    grad(E)=54.013     E(BOND)=183.102    E(ANGL)=290.588    |
 | E(IMPR)=81.264     E(VDW )=21.281     E(CDIH)=72.140     E(NOE )=169.679    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1624.546        E(kin)=798.960       temperature=996.418    |
 | Etotal =825.586    grad(E)=54.779     E(BOND)=206.480    E(ANGL)=316.199    |
 | E(IMPR)=59.321     E(VDW )=19.475     E(CDIH)=63.465     E(NOE )=160.646    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1597.570        E(kin)=778.555       temperature=970.971    |
 | Etotal =819.015    grad(E)=56.755     E(BOND)=208.915    E(ANGL)=338.087    |
 | E(IMPR)=83.815     E(VDW )=18.112     E(CDIH)=73.415     E(NOE )=96.672     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1585.589        E(kin)=803.982       temperature=1002.682   |
 | Etotal =781.607    grad(E)=53.433     E(BOND)=187.352    E(ANGL)=301.994    |
 | E(IMPR)=114.835    E(VDW )=17.225     E(CDIH)=83.403     E(NOE )=76.798     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1548.931        E(kin)=779.355       temperature=971.969    |
 | Etotal =769.575    grad(E)=51.134     E(BOND)=188.854    E(ANGL)=329.903    |
 | E(IMPR)=98.293     E(VDW )=16.759     E(CDIH)=70.855     E(NOE )=64.911     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1538.820        E(kin)=804.283       temperature=1003.058   |
 | Etotal =734.537    grad(E)=50.417     E(BOND)=189.615    E(ANGL)=309.497    |
 | E(IMPR)=78.301     E(VDW )=19.264     E(CDIH)=62.578     E(NOE )=75.281     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1566.407        E(kin)=792.602       temperature=988.489    |
 | Etotal =773.805    grad(E)=53.769     E(BOND)=189.855    E(ANGL)=327.657    |
 | E(IMPR)=92.908     E(VDW )=20.803     E(CDIH)=64.482     E(NOE )=78.101     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1578.508        E(kin)=791.109       temperature=986.628    |
 | Etotal =787.399    grad(E)=52.833     E(BOND)=166.132    E(ANGL)=371.961    |
 | E(IMPR)=95.117     E(VDW )=20.812     E(CDIH)=67.872     E(NOE )=65.506     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1619.304        E(kin)=849.799       temperature=1059.822   |
 | Etotal =769.505    grad(E)=53.461     E(BOND)=184.262    E(ANGL)=320.068    |
 | E(IMPR)=77.336     E(VDW )=22.214     E(CDIH)=74.447     E(NOE )=91.178     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1582.341        E(kin)=764.420       temperature=953.342    |
 | Etotal =817.922    grad(E)=54.400     E(BOND)=188.051    E(ANGL)=318.290    |
 | E(IMPR)=122.909    E(VDW )=22.355     E(CDIH)=96.816     E(NOE )=69.501     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1573.822        E(kin)=783.705       temperature=977.393    |
 | Etotal =790.118    grad(E)=53.292     E(BOND)=186.134    E(ANGL)=324.114    |
 | E(IMPR)=94.948     E(VDW )=24.782     E(CDIH)=80.389     E(NOE )=79.752     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1568.507        E(kin)=846.115       temperature=1055.228   |
 | Etotal =722.392    grad(E)=52.098     E(BOND)=153.832    E(ANGL)=325.209    |
 | E(IMPR)=97.858     E(VDW )=23.058     E(CDIH)=60.814     E(NOE )=61.621     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1586.900        E(kin)=794.189       temperature=990.469    |
 | Etotal =792.711    grad(E)=55.590     E(BOND)=199.098    E(ANGL)=353.539    |
 | E(IMPR)=81.489     E(VDW )=21.372     E(CDIH)=80.553     E(NOE )=56.660     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1616.748        E(kin)=775.930       temperature=967.697    |
 | Etotal =840.819    grad(E)=55.380     E(BOND)=203.169    E(ANGL)=354.635    |
 | E(IMPR)=113.639    E(VDW )=22.687     E(CDIH)=85.676     E(NOE )=61.013     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1584.832        E(kin)=799.292       temperature=996.833    |
 | Etotal =785.540    grad(E)=55.135     E(BOND)=198.391    E(ANGL)=366.725    |
 | E(IMPR)=90.519     E(VDW )=26.272     E(CDIH)=73.660     E(NOE )=29.973     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1541.979        E(kin)=764.996       temperature=954.061    |
 | Etotal =776.983    grad(E)=53.407     E(BOND)=170.074    E(ANGL)=385.995    |
 | E(IMPR)=85.618     E(VDW )=27.280     E(CDIH)=88.982     E(NOE )=19.035     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1552.000        E(kin)=787.772       temperature=982.465    |
 | Etotal =764.229    grad(E)=55.662     E(BOND)=197.121    E(ANGL)=343.070    |
 | E(IMPR)=77.540     E(VDW )=27.363     E(CDIH)=90.653     E(NOE )=28.483     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1535.813        E(kin)=816.302       temperature=1018.046   |
 | Etotal =719.512    grad(E)=54.094     E(BOND)=201.473    E(ANGL)=346.752    |
 | E(IMPR)=59.885     E(VDW )=22.795     E(CDIH)=65.296     E(NOE )=23.311     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1501.212        E(kin)=815.268       temperature=1016.758   |
 | Etotal =685.944    grad(E)=54.005     E(BOND)=187.920    E(ANGL)=308.288    |
 | E(IMPR)=72.450     E(VDW )=18.869     E(CDIH)=68.839     E(NOE )=29.577     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1519.384        E(kin)=805.334       temperature=1004.368   |
 | Etotal =714.051    grad(E)=51.350     E(BOND)=155.621    E(ANGL)=346.015    |
 | E(IMPR)=72.431     E(VDW )=17.849     E(CDIH)=81.230     E(NOE )=40.904     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1558.281        E(kin)=821.209       temperature=1024.166   |
 | Etotal =737.073    grad(E)=51.803     E(BOND)=194.691    E(ANGL)=312.058    |
 | E(IMPR)=99.785     E(VDW )=17.433     E(CDIH)=77.171     E(NOE )=35.936     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1491.009        E(kin)=788.197       temperature=982.996    |
 | Etotal =702.812    grad(E)=53.756     E(BOND)=188.779    E(ANGL)=321.540    |
 | E(IMPR)=90.060     E(VDW )=18.143     E(CDIH)=54.070     E(NOE )=30.220     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1482.222        E(kin)=833.419       temperature=1039.394   |
 | Etotal =648.803    grad(E)=51.143     E(BOND)=184.386    E(ANGL)=284.723    |
 | E(IMPR)=87.817     E(VDW )=19.032     E(CDIH)=63.495     E(NOE )=9.349      |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1516.821        E(kin)=829.087       temperature=1033.992   |
 | Etotal =687.734    grad(E)=53.057     E(BOND)=184.743    E(ANGL)=305.077    |
 | E(IMPR)=72.900     E(VDW )=22.318     E(CDIH)=87.041     E(NOE )=15.655     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1504.143        E(kin)=806.152       temperature=1005.388   |
 | Etotal =697.991    grad(E)=53.072     E(BOND)=194.065    E(ANGL)=319.163    |
 | E(IMPR)=68.283     E(VDW )=25.936     E(CDIH)=78.869     E(NOE )=11.674     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1529.991        E(kin)=801.469       temperature=999.548    |
 | Etotal =728.522    grad(E)=53.823     E(BOND)=210.584    E(ANGL)=302.205    |
 | E(IMPR)=95.482     E(VDW )=29.065     E(CDIH)=70.530     E(NOE )=20.656     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1556.952        E(kin)=869.522       temperature=1084.420   |
 | Etotal =687.430    grad(E)=52.534     E(BOND)=182.590    E(ANGL)=300.819    |
 | E(IMPR)=81.838     E(VDW )=30.073     E(CDIH)=69.567     E(NOE )=22.541     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1536.012        E(kin)=814.414       temperature=1015.693   |
 | Etotal =721.598    grad(E)=55.028     E(BOND)=165.986    E(ANGL)=347.320    |
 | E(IMPR)=96.350     E(VDW )=26.566     E(CDIH)=60.349     E(NOE )=25.026     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1520.713        E(kin)=791.847       temperature=987.548    |
 | Etotal =728.867    grad(E)=53.978     E(BOND)=173.766    E(ANGL)=353.763    |
 | E(IMPR)=76.228     E(VDW )=25.803     E(CDIH)=77.571     E(NOE )=21.735     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1560.706        E(kin)=775.156       temperature=966.732    |
 | Etotal =785.549    grad(E)=57.219     E(BOND)=217.523    E(ANGL)=363.161    |
 | E(IMPR)=92.924     E(VDW )=26.359     E(CDIH)=62.006     E(NOE )=23.577     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1548.498        E(kin)=809.986       temperature=1010.170   |
 | Etotal =738.511    grad(E)=56.457     E(BOND)=208.938    E(ANGL)=335.808    |
 | E(IMPR)=86.580     E(VDW )=27.396     E(CDIH)=52.737     E(NOE )=27.052     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1559.475        E(kin)=765.464       temperature=954.644    |
 | Etotal =794.012    grad(E)=55.114     E(BOND)=188.382    E(ANGL)=404.739    |
 | E(IMPR)=73.800     E(VDW )=24.839     E(CDIH)=71.552     E(NOE )=30.700     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1521.918        E(kin)=796.199       temperature=992.975    |
 | Etotal =725.719    grad(E)=55.825     E(BOND)=188.904    E(ANGL)=340.879    |
 | E(IMPR)=102.650    E(VDW )=24.273     E(CDIH)=48.353     E(NOE )=20.660     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1555.185        E(kin)=768.751       temperature=958.744    |
 | Etotal =786.434    grad(E)=56.846     E(BOND)=204.296    E(ANGL)=371.084    |
 | E(IMPR)=83.606     E(VDW )=29.487     E(CDIH)=69.411     E(NOE )=28.550     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1530.804        E(kin)=795.264       temperature=991.809    |
 | Etotal =735.540    grad(E)=54.633     E(BOND)=174.546    E(ANGL)=332.568    |
 | E(IMPR)=112.577    E(VDW )=34.196     E(CDIH)=64.736     E(NOE )=16.917     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1551.861        E(kin)=812.856       temperature=1013.749   |
 | Etotal =739.006    grad(E)=56.616     E(BOND)=205.986    E(ANGL)=313.308    |
 | E(IMPR)=78.139     E(VDW )=37.812     E(CDIH)=80.978     E(NOE )=22.782     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1559.458        E(kin)=814.596       temperature=1015.919   |
 | Etotal =744.862    grad(E)=56.067     E(BOND)=208.517    E(ANGL)=316.170    |
 | E(IMPR)=79.177     E(VDW )=39.191     E(CDIH)=81.499     E(NOE )=20.307     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1531.106        E(kin)=772.054       temperature=962.863    |
 | Etotal =759.051    grad(E)=56.028     E(BOND)=199.677    E(ANGL)=357.604    |
 | E(IMPR)=75.679     E(VDW )=37.950     E(CDIH)=67.739     E(NOE )=20.402     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1578.569        E(kin)=796.443       temperature=993.280    |
 | Etotal =782.125    grad(E)=57.294     E(BOND)=224.709    E(ANGL)=330.670    |
 | E(IMPR)=105.161    E(VDW )=40.915     E(CDIH)=63.357     E(NOE )=17.313     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1569.242        E(kin)=823.684       temperature=1027.253   |
 | Etotal =745.558    grad(E)=57.562     E(BOND)=219.328    E(ANGL)=313.404    |
 | E(IMPR)=96.002     E(VDW )=42.700     E(CDIH)=57.002     E(NOE )=17.123     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1591.975        E(kin)=835.591       temperature=1042.103   |
 | Etotal =756.383    grad(E)=55.993     E(BOND)=222.737    E(ANGL)=302.681    |
 | E(IMPR)=105.450    E(VDW )=45.779     E(CDIH)=53.116     E(NOE )=26.620     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1570.650        E(kin)=751.640       temperature=937.404    |
 | Etotal =819.010    grad(E)=58.681     E(BOND)=200.647    E(ANGL)=376.564    |
 | E(IMPR)=118.705    E(VDW )=48.898     E(CDIH)=56.757     E(NOE )=17.438     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1587.746        E(kin)=830.949       temperature=1036.314   |
 | Etotal =756.796    grad(E)=56.816     E(BOND)=210.146    E(ANGL)=319.915    |
 | E(IMPR)=91.763     E(VDW )=51.003     E(CDIH)=62.809     E(NOE )=21.160     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1568.428        E(kin)=848.019       temperature=1057.602   |
 | Etotal =720.410    grad(E)=55.694     E(BOND)=211.528    E(ANGL)=304.707    |
 | E(IMPR)=73.366     E(VDW )=49.430     E(CDIH)=58.628     E(NOE )=22.751     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1591.650        E(kin)=806.304       temperature=1005.578   |
 | Etotal =785.345    grad(E)=57.314     E(BOND)=209.852    E(ANGL)=315.097    |
 | E(IMPR)=106.515    E(VDW )=49.622     E(CDIH)=62.349     E(NOE )=41.911     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1579.128        E(kin)=801.197       temperature=999.208    |
 | Etotal =777.931    grad(E)=58.155     E(BOND)=231.994    E(ANGL)=333.281    |
 | E(IMPR)=84.547     E(VDW )=53.583     E(CDIH)=53.524     E(NOE )=21.003     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1606.299        E(kin)=754.474       temperature=940.939    |
 | Etotal =851.824    grad(E)=58.393     E(BOND)=226.433    E(ANGL)=379.638    |
 | E(IMPR)=105.479    E(VDW )=59.344     E(CDIH)=57.536     E(NOE )=23.394     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1589.501        E(kin)=799.356       temperature=996.912    |
 | Etotal =790.145    grad(E)=56.271     E(BOND)=219.912    E(ANGL)=364.670    |
 | E(IMPR)=70.055     E(VDW )=61.767     E(CDIH)=49.789     E(NOE )=23.951     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1628.343        E(kin)=821.999       temperature=1025.151   |
 | Etotal =806.344    grad(E)=56.221     E(BOND)=202.408    E(ANGL)=365.239    |
 | E(IMPR)=91.688     E(VDW )=66.427     E(CDIH)=51.485     E(NOE )=29.098     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1615.389        E(kin)=782.676       temperature=976.110    |
 | Etotal =832.713    grad(E)=58.303     E(BOND)=219.406    E(ANGL)=384.389    |
 | E(IMPR)=77.998     E(VDW )=65.548     E(CDIH)=50.536     E(NOE )=34.836     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1663.379        E(kin)=857.156       temperature=1068.998   |
 | Etotal =806.223    grad(E)=57.519     E(BOND)=205.616    E(ANGL)=345.659    |
 | E(IMPR)=98.353     E(VDW )=65.129     E(CDIH)=57.683     E(NOE )=33.784     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1660.567        E(kin)=769.320       temperature=959.454    |
 | Etotal =891.246    grad(E)=60.839     E(BOND)=244.056    E(ANGL)=384.757    |
 | E(IMPR)=106.381    E(VDW )=61.420     E(CDIH)=61.472     E(NOE )=33.160     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1671.452        E(kin)=825.896       temperature=1030.012   |
 | Etotal =845.556    grad(E)=60.767     E(BOND)=229.887    E(ANGL)=367.238    |
 | E(IMPR)=115.557    E(VDW )=56.454     E(CDIH)=61.274     E(NOE )=15.145     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1608.830        E(kin)=826.149       temperature=1030.328   |
 | Etotal =782.680    grad(E)=56.689     E(BOND)=213.854    E(ANGL)=361.861    |
 | E(IMPR)=84.017     E(VDW )=48.006     E(CDIH)=59.069     E(NOE )=15.873     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1635.074        E(kin)=803.761       temperature=1002.406   |
 | Etotal =831.314    grad(E)=56.779     E(BOND)=243.887    E(ANGL)=366.781    |
 | E(IMPR)=97.105     E(VDW )=42.447     E(CDIH)=63.023     E(NOE )=18.071     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1640.346        E(kin)=833.617       temperature=1039.641   |
 | Etotal =806.729    grad(E)=55.780     E(BOND)=207.403    E(ANGL)=377.751    |
 | E(IMPR)=104.686    E(VDW )=39.100     E(CDIH)=64.513     E(NOE )=13.277     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1618.671        E(kin)=863.576       temperature=1077.004   |
 | Etotal =755.095    grad(E)=58.937     E(BOND)=226.476    E(ANGL)=307.184    |
 | E(IMPR)=95.790     E(VDW )=34.445     E(CDIH)=71.418     E(NOE )=19.781     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1560.250        E(kin)=795.889       temperature=992.589    |
 | Etotal =764.362    grad(E)=58.247     E(BOND)=212.394    E(ANGL)=344.269    |
 | E(IMPR)=85.891     E(VDW )=30.016     E(CDIH)=77.117     E(NOE )=14.675     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1562.035        E(kin)=793.302       temperature=989.362    |
 | Etotal =768.734    grad(E)=59.145     E(BOND)=225.943    E(ANGL)=347.525    |
 | E(IMPR)=88.182     E(VDW )=29.611     E(CDIH)=63.584     E(NOE )=13.890     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1571.565        E(kin)=787.254       temperature=981.820    |
 | Etotal =784.310    grad(E)=61.052     E(BOND)=225.353    E(ANGL)=368.255    |
 | E(IMPR)=74.625     E(VDW )=31.195     E(CDIH)=64.680     E(NOE )=20.202     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1590.945        E(kin)=821.076       temperature=1024.000   |
 | Etotal =769.870    grad(E)=59.665     E(BOND)=224.549    E(ANGL)=336.642    |
 | E(IMPR)=80.168     E(VDW )=32.347     E(CDIH)=57.018     E(NOE )=39.146     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1580.332        E(kin)=797.534       temperature=994.640    |
 | Etotal =782.798    grad(E)=60.047     E(BOND)=214.883    E(ANGL)=356.831    |
 | E(IMPR)=88.594     E(VDW )=32.087     E(CDIH)=70.163     E(NOE )=20.241     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1607.669        E(kin)=787.895       temperature=982.619    |
 | Etotal =819.774    grad(E)=59.896     E(BOND)=239.601    E(ANGL)=368.629    |
 | E(IMPR)=86.251     E(VDW )=33.494     E(CDIH)=70.257     E(NOE )=21.543     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1603.812        E(kin)=799.475       temperature=997.061    |
 | Etotal =804.337    grad(E)=61.666     E(BOND)=264.188    E(ANGL)=346.866    |
 | E(IMPR)=75.044     E(VDW )=32.353     E(CDIH)=65.400     E(NOE )=20.485     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1580.033        E(kin)=821.542       temperature=1024.581   |
 | Etotal =758.492    grad(E)=57.235     E(BOND)=245.000    E(ANGL)=325.109    |
 | E(IMPR)=78.815     E(VDW )=32.978     E(CDIH)=59.131     E(NOE )=17.460     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1591.823        E(kin)=808.391       temperature=1008.181   |
 | Etotal =783.432    grad(E)=57.966     E(BOND)=214.893    E(ANGL)=385.440    |
 | E(IMPR)=63.331     E(VDW )=32.135     E(CDIH)=58.771     E(NOE )=28.862     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1598.109        E(kin)=803.405       temperature=1001.962   |
 | Etotal =794.704    grad(E)=59.288     E(BOND)=216.144    E(ANGL)=379.406    |
 | E(IMPR)=93.409     E(VDW )=32.218     E(CDIH)=55.449     E(NOE )=18.078     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1599.312        E(kin)=850.184       temperature=1060.302   |
 | Etotal =749.128    grad(E)=56.420     E(BOND)=206.670    E(ANGL)=332.940    |
 | E(IMPR)=111.456    E(VDW )=30.877     E(CDIH)=48.259     E(NOE )=18.927     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1580.698        E(kin)=842.544       temperature=1050.775   |
 | Etotal =738.154    grad(E)=57.762     E(BOND)=213.163    E(ANGL)=345.785    |
 | E(IMPR)=91.130     E(VDW )=27.242     E(CDIH)=38.302     E(NOE )=22.532     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1592.511        E(kin)=840.836       temperature=1048.644   |
 | Etotal =751.675    grad(E)=57.336     E(BOND)=236.286    E(ANGL)=343.665    |
 | E(IMPR)=101.368    E(VDW )=24.256     E(CDIH)=32.323     E(NOE )=13.777     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1574.029        E(kin)=754.588       temperature=941.080    |
 | Etotal =819.441    grad(E)=61.884     E(BOND)=253.022    E(ANGL)=390.422    |
 | E(IMPR)=99.323     E(VDW )=23.008     E(CDIH)=31.214     E(NOE )=22.452     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1564.657        E(kin)=790.505       temperature=985.874    |
 | Etotal =774.152    grad(E)=58.842     E(BOND)=231.019    E(ANGL)=372.118    |
 | E(IMPR)=91.109     E(VDW )=24.377     E(CDIH)=36.144     E(NOE )=19.385     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1535.018        E(kin)=826.050       temperature=1030.203   |
 | Etotal =708.968    grad(E)=59.358     E(BOND)=240.880    E(ANGL)=328.866    |
 | E(IMPR)=57.308     E(VDW )=24.057     E(CDIH)=39.569     E(NOE )=18.289     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1550.949        E(kin)=785.417       temperature=979.528    |
 | Etotal =765.532    grad(E)=61.709     E(BOND)=238.024    E(ANGL)=349.324    |
 | E(IMPR)=75.958     E(VDW )=24.024     E(CDIH)=50.331     E(NOE )=27.872     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1532.651        E(kin)=793.447       temperature=989.544    |
 | Etotal =739.204    grad(E)=59.967     E(BOND)=200.064    E(ANGL)=374.648    |
 | E(IMPR)=80.064     E(VDW )=23.860     E(CDIH)=37.070     E(NOE )=23.498     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1522.472        E(kin)=777.030       temperature=969.069    |
 | Etotal =745.442    grad(E)=60.083     E(BOND)=217.166    E(ANGL)=355.433    |
 | E(IMPR)=68.543     E(VDW )=23.702     E(CDIH)=33.616     E(NOE )=46.983     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1578.471        E(kin)=801.547       temperature=999.645    |
 | Etotal =776.925    grad(E)=60.187     E(BOND)=229.372    E(ANGL)=391.461    |
 | E(IMPR)=73.994     E(VDW )=23.661     E(CDIH)=38.069     E(NOE )=20.367     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1592.740        E(kin)=821.710       temperature=1024.792   |
 | Etotal =771.030    grad(E)=60.112     E(BOND)=256.669    E(ANGL)=326.455    |
 | E(IMPR)=102.040    E(VDW )=22.733     E(CDIH)=38.455     E(NOE )=24.679     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1547.362        E(kin)=814.795       temperature=1016.168   |
 | Etotal =732.567    grad(E)=60.160     E(BOND)=228.747    E(ANGL)=332.070    |
 | E(IMPR)=90.389     E(VDW )=21.504     E(CDIH)=38.452     E(NOE )=21.405     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1507.002        E(kin)=832.365       temperature=1038.079   |
 | Etotal =674.637    grad(E)=59.549     E(BOND)=226.493    E(ANGL)=309.313    |
 | E(IMPR)=66.707     E(VDW )=18.779     E(CDIH)=31.207     E(NOE )=22.137     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1519.943        E(kin)=793.512       temperature=989.624    |
 | Etotal =726.431    grad(E)=59.611     E(BOND)=227.474    E(ANGL)=335.724    |
 | E(IMPR)=85.219     E(VDW )=15.240     E(CDIH)=40.881     E(NOE )=21.894     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1548.261        E(kin)=775.429       temperature=967.073    |
 | Etotal =772.832    grad(E)=62.665     E(BOND)=243.328    E(ANGL)=362.875    |
 | E(IMPR)=84.859     E(VDW )=14.888     E(CDIH)=39.525     E(NOE )=27.355     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1556.063        E(kin)=783.618       temperature=977.285    |
 | Etotal =772.445    grad(E)=62.221     E(BOND)=232.459    E(ANGL)=393.433    |
 | E(IMPR)=72.853     E(VDW )=14.466     E(CDIH)=38.403     E(NOE )=20.830     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1525.666        E(kin)=797.926       temperature=995.129    |
 | Etotal =727.740    grad(E)=62.922     E(BOND)=240.505    E(ANGL)=348.212    |
 | E(IMPR)=71.569     E(VDW )=13.161     E(CDIH)=36.935     E(NOE )=17.357     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1537.982        E(kin)=814.521       temperature=1015.825   |
 | Etotal =723.461    grad(E)=62.670     E(BOND)=240.871    E(ANGL)=342.773    |
 | E(IMPR)=64.775     E(VDW )=13.733     E(CDIH)=32.654     E(NOE )=28.654     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1555.813        E(kin)=808.005       temperature=1007.700   |
 | Etotal =747.808    grad(E)=60.736     E(BOND)=242.209    E(ANGL)=362.547    |
 | E(IMPR)=56.215     E(VDW )=16.648     E(CDIH)=47.022     E(NOE )=23.165     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1584.038        E(kin)=805.497       temperature=1004.571   |
 | Etotal =778.541    grad(E)=60.731     E(BOND)=222.072    E(ANGL)=371.331    |
 | E(IMPR)=87.527     E(VDW )=20.305     E(CDIH)=50.168     E(NOE )=27.139     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1597.428        E(kin)=786.591       temperature=980.992    |
 | Etotal =810.837    grad(E)=64.203     E(BOND)=254.436    E(ANGL)=370.953    |
 | E(IMPR)=76.494     E(VDW )=20.983     E(CDIH)=55.421     E(NOE )=32.550     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1574.836        E(kin)=806.981       temperature=1006.422   |
 | Etotal =767.856    grad(E)=63.370     E(BOND)=247.591    E(ANGL)=348.224    |
 | E(IMPR)=76.868     E(VDW )=21.286     E(CDIH)=43.678     E(NOE )=30.209     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1606.784        E(kin)=809.068       temperature=1009.025   |
 | Etotal =797.716    grad(E)=63.375     E(BOND)=240.532    E(ANGL)=362.133    |
 | E(IMPR)=94.952     E(VDW )=22.090     E(CDIH)=41.787     E(NOE )=36.223     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1576.813        E(kin)=839.798       temperature=1047.350   |
 | Etotal =737.014    grad(E)=61.987     E(BOND)=238.813    E(ANGL)=340.727    |
 | E(IMPR)=70.750     E(VDW )=22.533     E(CDIH)=36.059     E(NOE )=28.133     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1568.769        E(kin)=826.529       temperature=1030.801   |
 | Etotal =742.240    grad(E)=59.818     E(BOND)=223.351    E(ANGL)=368.906    |
 | E(IMPR)=61.642     E(VDW )=21.797     E(CDIH)=33.006     E(NOE )=33.539     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1570.359        E(kin)=807.221       temperature=1006.721   |
 | Etotal =763.138    grad(E)=58.765     E(BOND)=249.113    E(ANGL)=324.810    |
 | E(IMPR)=95.106     E(VDW )=20.540     E(CDIH)=42.913     E(NOE )=30.655     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1566.354        E(kin)=766.211       temperature=955.576    |
 | Etotal =800.143    grad(E)=64.006     E(BOND)=251.237    E(ANGL)=380.913    |
 | E(IMPR)=88.082     E(VDW )=20.243     E(CDIH)=41.401     E(NOE )=18.266     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1575.241        E(kin)=793.818       temperature=990.006    |
 | Etotal =781.423    grad(E)=63.254     E(BOND)=286.204    E(ANGL)=335.709    |
 | E(IMPR)=90.906     E(VDW )=18.548     E(CDIH)=27.159     E(NOE )=22.896     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1558.420        E(kin)=810.814       temperature=1011.202   |
 | Etotal =747.606    grad(E)=58.314     E(BOND)=225.397    E(ANGL)=361.075    |
 | E(IMPR)=73.282     E(VDW )=19.362     E(CDIH)=38.983     E(NOE )=29.507     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1528.837        E(kin)=816.645       temperature=1018.475   |
 | Etotal =712.192    grad(E)=59.365     E(BOND)=246.687    E(ANGL)=332.532    |
 | E(IMPR)=61.923     E(VDW )=18.293     E(CDIH)=32.289     E(NOE )=20.468     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1526.545        E(kin)=814.989       temperature=1016.409   |
 | Etotal =711.556    grad(E)=55.648     E(BOND)=219.083    E(ANGL)=351.462    |
 | E(IMPR)=64.171     E(VDW )=20.380     E(CDIH)=27.185     E(NOE )=29.275     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1559.239        E(kin)=778.292       temperature=970.643    |
 | Etotal =780.947    grad(E)=61.636     E(BOND)=228.241    E(ANGL)=390.314    |
 | E(IMPR)=90.869     E(VDW )=21.404     E(CDIH)=29.991     E(NOE )=20.129     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1577.419        E(kin)=801.131       temperature=999.127    |
 | Etotal =776.287    grad(E)=59.113     E(BOND)=223.617    E(ANGL)=395.632    |
 | E(IMPR)=73.027     E(VDW )=21.527     E(CDIH)=39.048     E(NOE )=23.438     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1585.294        E(kin)=803.566       temperature=1002.163   |
 | Etotal =781.728    grad(E)=59.963     E(BOND)=245.888    E(ANGL)=339.444    |
 | E(IMPR)=122.886    E(VDW )=21.140     E(CDIH)=32.800     E(NOE )=19.569     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1585.413        E(kin)=799.463       temperature=997.046    |
 | Etotal =785.950    grad(E)=60.653     E(BOND)=233.832    E(ANGL)=378.390    |
 | E(IMPR)=81.369     E(VDW )=20.856     E(CDIH)=29.899     E(NOE )=41.605     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1607.440        E(kin)=787.147       temperature=981.687    |
 | Etotal =820.293    grad(E)=62.392     E(BOND)=250.741    E(ANGL)=376.849    |
 | E(IMPR)=100.954    E(VDW )=21.825     E(CDIH)=40.166     E(NOE )=29.758     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1623.948        E(kin)=868.353       temperature=1082.962   |
 | Etotal =755.595    grad(E)=57.808     E(BOND)=202.835    E(ANGL)=355.923    |
 | E(IMPR)=109.159    E(VDW )=21.881     E(CDIH)=42.579     E(NOE )=23.217     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1597.051        E(kin)=787.632       temperature=982.291    |
 | Etotal =809.420    grad(E)=61.458     E(BOND)=232.767    E(ANGL)=405.130    |
 | E(IMPR)=93.717     E(VDW )=21.854     E(CDIH)=35.668     E(NOE )=20.284     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1621.646        E(kin)=791.378       temperature=986.963    |
 | Etotal =830.269    grad(E)=63.470     E(BOND)=254.704    E(ANGL)=411.226    |
 | E(IMPR)=78.921     E(VDW )=23.135     E(CDIH)=42.396     E(NOE )=19.887     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1580.493        E(kin)=829.756       temperature=1034.826   |
 | Etotal =750.737    grad(E)=59.065     E(BOND)=223.139    E(ANGL)=353.813    |
 | E(IMPR)=86.025     E(VDW )=23.364     E(CDIH)=53.168     E(NOE )=11.227     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1590.652        E(kin)=786.001       temperature=980.258    |
 | Etotal =804.650    grad(E)=63.170     E(BOND)=274.154    E(ANGL)=376.278    |
 | E(IMPR)=75.387     E(VDW )=21.442     E(CDIH)=43.803     E(NOE )=13.587     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1593.756        E(kin)=814.437       temperature=1015.721   |
 | Etotal =779.318    grad(E)=58.741     E(BOND)=259.085    E(ANGL)=342.420    |
 | E(IMPR)=81.212     E(VDW )=20.247     E(CDIH)=49.022     E(NOE )=27.331     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1557.598        E(kin)=827.145       temperature=1031.569   |
 | Etotal =730.454    grad(E)=59.824     E(BOND)=219.639    E(ANGL)=331.481    |
 | E(IMPR)=104.301    E(VDW )=19.176     E(CDIH)=39.439     E(NOE )=16.419     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1572.102        E(kin)=815.199       temperature=1016.671   |
 | Etotal =756.903    grad(E)=61.844     E(BOND)=241.619    E(ANGL)=365.636    |
 | E(IMPR)=78.142     E(VDW )=17.803     E(CDIH)=37.740     E(NOE )=15.962     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1578.826        E(kin)=730.262       temperature=910.743    |
 | Etotal =848.564    grad(E)=64.445     E(BOND)=274.994    E(ANGL)=391.466    |
 | E(IMPR)=100.945    E(VDW )=15.456     E(CDIH)=39.560     E(NOE )=26.142     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1563.428        E(kin)=794.801       temperature=991.231    |
 | Etotal =768.627    grad(E)=61.128     E(BOND)=233.456    E(ANGL)=376.029    |
 | E(IMPR)=87.452     E(VDW )=16.254     E(CDIH)=46.594     E(NOE )=8.842      |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1585.971        E(kin)=848.655       temperature=1058.396   |
 | Etotal =737.316    grad(E)=59.841     E(BOND)=203.886    E(ANGL)=355.032    |
 | E(IMPR)=97.747     E(VDW )=17.546     E(CDIH)=44.231     E(NOE )=18.873     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1584.802        E(kin)=745.594       temperature=929.864    |
 | Etotal =839.207    grad(E)=63.623     E(BOND)=258.789    E(ANGL)=401.803    |
 | E(IMPR)=98.133     E(VDW )=18.699     E(CDIH)=45.983     E(NOE )=15.801     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1571.875        E(kin)=779.854       temperature=972.591    |
 | Etotal =792.020    grad(E)=62.212     E(BOND)=247.861    E(ANGL)=384.216    |
 | E(IMPR)=83.138     E(VDW )=17.066     E(CDIH)=46.437     E(NOE )=13.302     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1591.247        E(kin)=784.871       temperature=978.848    |
 | Etotal =806.376    grad(E)=63.379     E(BOND)=246.680    E(ANGL)=401.208    |
 | E(IMPR)=80.779     E(VDW )=17.087     E(CDIH)=43.464     E(NOE )=17.157     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1593.100        E(kin)=810.952       temperature=1011.374   |
 | Etotal =782.148    grad(E)=63.269     E(BOND)=281.071    E(ANGL)=336.701    |
 | E(IMPR)=80.936     E(VDW )=16.746     E(CDIH)=51.926     E(NOE )=14.769     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1569.907        E(kin)=770.518       temperature=960.948    |
 | Etotal =799.389    grad(E)=62.000     E(BOND)=245.701    E(ANGL)=394.082    |
 | E(IMPR)=71.734     E(VDW )=18.136     E(CDIH)=42.824     E(NOE )=26.912     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1544.780        E(kin)=823.282       temperature=1026.752   |
 | Etotal =721.498    grad(E)=58.703     E(BOND)=199.165    E(ANGL)=365.812    |
 | E(IMPR)=78.247     E(VDW )=18.423     E(CDIH)=40.117     E(NOE )=19.733     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1575.747        E(kin)=791.255       temperature=986.809    |
 | Etotal =784.492    grad(E)=62.569     E(BOND)=259.451    E(ANGL)=375.515    |
 | E(IMPR)=72.396     E(VDW )=18.386     E(CDIH)=41.358     E(NOE )=17.386     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1551.636        E(kin)=783.214       temperature=976.781    |
 | Etotal =768.422    grad(E)=60.936     E(BOND)=257.856    E(ANGL)=344.256    |
 | E(IMPR)=103.727    E(VDW )=18.655     E(CDIH)=35.432     E(NOE )=8.496      |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1578.850        E(kin)=794.782       temperature=991.208    |
 | Etotal =784.069    grad(E)=60.421     E(BOND)=231.023    E(ANGL)=388.267    |
 | E(IMPR)=93.832     E(VDW )=18.161     E(CDIH)=34.871     E(NOE )=17.915     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1567.696        E(kin)=807.440       temperature=1006.994   |
 | Etotal =760.256    grad(E)=60.202     E(BOND)=233.604    E(ANGL)=355.380    |
 | E(IMPR)=87.983     E(VDW )=19.015     E(CDIH)=36.330     E(NOE )=27.944     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1569.547        E(kin)=774.610       temperature=966.051    |
 | Etotal =794.937    grad(E)=61.877     E(BOND)=255.986    E(ANGL)=357.057    |
 | E(IMPR)=101.990    E(VDW )=21.271     E(CDIH)=44.120     E(NOE )=14.513     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1606.309        E(kin)=817.184       temperature=1019.146   |
 | Etotal =789.125    grad(E)=61.810     E(BOND)=260.922    E(ANGL)=362.454    |
 | E(IMPR)=76.541     E(VDW )=23.694     E(CDIH)=47.322     E(NOE )=18.191     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1603.399        E(kin)=806.777       temperature=1006.168   |
 | Etotal =796.622    grad(E)=60.811     E(BOND)=223.652    E(ANGL)=384.602    |
 | E(IMPR)=92.122     E(VDW )=22.835     E(CDIH)=47.067     E(NOE )=26.344     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1578.456        E(kin)=816.111       temperature=1017.809   |
 | Etotal =762.345    grad(E)=60.972     E(BOND)=231.288    E(ANGL)=346.950    |
 | E(IMPR)=86.144     E(VDW )=21.808     E(CDIH)=41.994     E(NOE )=34.162     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1627.913        E(kin)=796.524       temperature=993.381    |
 | Etotal =831.389    grad(E)=64.761     E(BOND)=292.781    E(ANGL)=369.154    |
 | E(IMPR)=82.708     E(VDW )=19.649     E(CDIH)=43.412     E(NOE )=23.685     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1600.646        E(kin)=778.913       temperature=971.418    |
 | Etotal =821.732    grad(E)=63.268     E(BOND)=258.968    E(ANGL)=377.402    |
 | E(IMPR)=94.411     E(VDW )=18.602     E(CDIH)=49.767     E(NOE )=22.583     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1577.007        E(kin)=750.849       temperature=936.417    |
 | Etotal =826.158    grad(E)=63.254     E(BOND)=237.235    E(ANGL)=431.490    |
 | E(IMPR)=78.258     E(VDW )=18.433     E(CDIH)=41.927     E(NOE )=18.815     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1563.826        E(kin)=830.229       temperature=1035.415   |
 | Etotal =733.597    grad(E)=60.136     E(BOND)=237.416    E(ANGL)=334.144    |
 | E(IMPR)=74.590     E(VDW )=20.353     E(CDIH)=51.554     E(NOE )=15.540     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1597.397        E(kin)=833.944       temperature=1040.049   |
 | Etotal =763.453    grad(E)=60.927     E(BOND)=227.667    E(ANGL)=370.689    |
 | E(IMPR)=79.881     E(VDW )=20.384     E(CDIH)=43.156     E(NOE )=21.676     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1568.486        E(kin)=778.273       temperature=970.619    |
 | Etotal =790.213    grad(E)=62.499     E(BOND)=256.870    E(ANGL)=379.416    |
 | E(IMPR)=73.391     E(VDW )=18.092     E(CDIH)=33.043     E(NOE )=29.401     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1574.547        E(kin)=755.206       temperature=941.851    |
 | Etotal =819.341    grad(E)=65.191     E(BOND)=296.664    E(ANGL)=351.855    |
 | E(IMPR)=96.787     E(VDW )=17.468     E(CDIH)=31.667     E(NOE )=24.901     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1602.757        E(kin)=799.994       temperature=997.708    |
 | Etotal =802.763    grad(E)=63.240     E(BOND)=250.843    E(ANGL)=404.194    |
 | E(IMPR)=71.349     E(VDW )=18.308     E(CDIH)=41.502     E(NOE )=16.566     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1574.979        E(kin)=821.725       temperature=1024.809   |
 | Etotal =753.254    grad(E)=61.742     E(BOND)=270.318    E(ANGL)=324.249    |
 | E(IMPR)=60.725     E(VDW )=18.392     E(CDIH)=57.217     E(NOE )=22.354     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1628.135        E(kin)=790.130       temperature=985.407    |
 | Etotal =838.005    grad(E)=63.939     E(BOND)=251.186    E(ANGL)=404.079    |
 | E(IMPR)=68.113     E(VDW )=19.667     E(CDIH)=69.853     E(NOE )=25.106     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1608.950        E(kin)=764.656       temperature=953.636    |
 | Etotal =844.294    grad(E)=63.039     E(BOND)=250.663    E(ANGL)=391.454    |
 | E(IMPR)=120.624    E(VDW )=20.276     E(CDIH)=46.632     E(NOE )=14.645     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1586.321        E(kin)=814.941       temperature=1016.349   |
 | Etotal =771.380    grad(E)=64.609     E(BOND)=272.187    E(ANGL)=359.466    |
 | E(IMPR)=68.450     E(VDW )=18.400     E(CDIH)=35.340     E(NOE )=17.539     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1589.119        E(kin)=816.752       temperature=1018.608   |
 | Etotal =772.367    grad(E)=61.710     E(BOND)=257.887    E(ANGL)=358.996    |
 | E(IMPR)=80.169     E(VDW )=19.221     E(CDIH)=35.826     E(NOE )=20.267     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1579.811        E(kin)=774.821       temperature=966.313    |
 | Etotal =804.990    grad(E)=64.390     E(BOND)=240.813    E(ANGL)=418.665    |
 | E(IMPR)=87.713     E(VDW )=19.112     E(CDIH)=26.704     E(NOE )=11.982     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1583.956        E(kin)=799.548       temperature=997.153    |
 | Etotal =784.408    grad(E)=62.043     E(BOND)=232.928    E(ANGL)=369.474    |
 | E(IMPR)=115.312    E(VDW )=20.814     E(CDIH)=30.742     E(NOE )=15.138     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1607.548        E(kin)=786.313       temperature=980.646    |
 | Etotal =821.235    grad(E)=63.390     E(BOND)=264.229    E(ANGL)=380.845    |
 | E(IMPR)=92.839     E(VDW )=24.665     E(CDIH)=39.250     E(NOE )=19.408     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1611.704        E(kin)=828.762       temperature=1033.586   |
 | Etotal =782.942    grad(E)=61.632     E(BOND)=238.244    E(ANGL)=364.820    |
 | E(IMPR)=104.025    E(VDW )=24.472     E(CDIH)=40.409     E(NOE )=10.971     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1616.594        E(kin)=796.377       temperature=993.197    |
 | Etotal =820.218    grad(E)=61.781     E(BOND)=238.063    E(ANGL)=397.101    |
 | E(IMPR)=106.274    E(VDW )=23.239     E(CDIH)=42.018     E(NOE )=13.523     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1597.861        E(kin)=789.318       temperature=984.394    |
 | Etotal =808.543    grad(E)=64.533     E(BOND)=247.164    E(ANGL)=391.366    |
 | E(IMPR)=80.818     E(VDW )=22.058     E(CDIH)=45.166     E(NOE )=21.971     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1573.579        E(kin)=821.572       temperature=1024.619   |
 | Etotal =752.007    grad(E)=62.139     E(BOND)=243.914    E(ANGL)=356.031    |
 | E(IMPR)=70.197     E(VDW )=20.587     E(CDIH)=44.060     E(NOE )=17.219     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1606.399        E(kin)=777.633       temperature=969.820    |
 | Etotal =828.766    grad(E)=62.971     E(BOND)=250.033    E(ANGL)=395.786    |
 | E(IMPR)=96.835     E(VDW )=17.827     E(CDIH)=46.869     E(NOE )=21.417     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1619.810        E(kin)=825.466       temperature=1029.475   |
 | Etotal =794.345    grad(E)=61.653     E(BOND)=264.195    E(ANGL)=366.867    |
 | E(IMPR)=80.309     E(VDW )=16.191     E(CDIH)=52.818     E(NOE )=13.965     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1627.821        E(kin)=783.521       temperature=977.165    |
 | Etotal =844.300    grad(E)=67.710     E(BOND)=288.989    E(ANGL)=376.137    |
 | E(IMPR)=79.046     E(VDW )=17.042     E(CDIH)=57.210     E(NOE )=25.876     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1627.566        E(kin)=765.387       temperature=954.549    |
 | Etotal =862.178    grad(E)=64.754     E(BOND)=259.005    E(ANGL)=413.428    |
 | E(IMPR)=90.701     E(VDW )=17.279     E(CDIH)=63.231     E(NOE )=18.535     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1639.879        E(kin)=821.763       temperature=1024.857   |
 | Etotal =818.116    grad(E)=63.446     E(BOND)=238.251    E(ANGL)=403.021    |
 | E(IMPR)=74.477     E(VDW )=17.355     E(CDIH)=65.987     E(NOE )=19.024     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1646.417        E(kin)=787.236       temperature=981.797    |
 | Etotal =859.181    grad(E)=66.883     E(BOND)=262.414    E(ANGL)=430.586    |
 | E(IMPR)=74.583     E(VDW )=18.483     E(CDIH)=54.285     E(NOE )=18.830     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1626.157        E(kin)=840.414       temperature=1048.117   |
 | Etotal =785.743    grad(E)=65.436     E(BOND)=267.085    E(ANGL)=369.696    |
 | E(IMPR)=71.304     E(VDW )=18.035     E(CDIH)=40.784     E(NOE )=18.839     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1624.953        E(kin)=803.511       temperature=1002.094   |
 | Etotal =821.442    grad(E)=66.548     E(BOND)=248.444    E(ANGL)=383.698    |
 | E(IMPR)=105.811    E(VDW )=20.373     E(CDIH)=49.222     E(NOE )=13.893     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1601.172        E(kin)=790.573       temperature=985.959    |
 | Etotal =810.599    grad(E)=66.630     E(BOND)=260.381    E(ANGL)=371.031    |
 | E(IMPR)=81.475     E(VDW )=21.011     E(CDIH)=58.188     E(NOE )=18.512     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1619.360        E(kin)=825.683       temperature=1029.746   |
 | Etotal =793.677    grad(E)=64.056     E(BOND)=251.791    E(ANGL)=369.986    |
 | E(IMPR)=70.294     E(VDW )=22.030     E(CDIH)=63.093     E(NOE )=16.482     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1649.175        E(kin)=752.788       temperature=938.835    |
 | Etotal =896.388    grad(E)=68.556     E(BOND)=305.296    E(ANGL)=412.400    |
 | E(IMPR)=77.479     E(VDW )=22.532     E(CDIH)=62.944     E(NOE )=15.737     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1616.152        E(kin)=833.186       temperature=1039.104   |
 | Etotal =782.966    grad(E)=63.978     E(BOND)=255.528    E(ANGL)=360.931    |
 | E(IMPR)=66.531     E(VDW )=21.932     E(CDIH)=53.337     E(NOE )=24.707     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1639.100        E(kin)=819.823       temperature=1022.438   |
 | Etotal =819.276    grad(E)=64.033     E(BOND)=269.646    E(ANGL)=387.438    |
 | E(IMPR)=67.374     E(VDW )=21.219     E(CDIH)=58.395     E(NOE )=15.205     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1625.694        E(kin)=839.193       temperature=1046.595   |
 | Etotal =786.501    grad(E)=63.392     E(BOND)=257.617    E(ANGL)=359.796    |
 | E(IMPR)=88.288     E(VDW )=22.035     E(CDIH)=43.582     E(NOE )=15.181     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1624.287        E(kin)=795.026       temperature=991.512    |
 | Etotal =829.261    grad(E)=65.970     E(BOND)=264.144    E(ANGL)=380.276    |
 | E(IMPR)=80.877     E(VDW )=23.428     E(CDIH)=45.840     E(NOE )=34.696     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1604.365        E(kin)=826.106       temperature=1030.273   |
 | Etotal =778.259    grad(E)=63.381     E(BOND)=269.739    E(ANGL)=345.593    |
 | E(IMPR)=68.607     E(VDW )=24.230     E(CDIH)=53.726     E(NOE )=16.364     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1636.410        E(kin)=765.286       temperature=954.423    |
 | Etotal =871.124    grad(E)=68.895     E(BOND)=285.160    E(ANGL)=404.705    |
 | E(IMPR)=72.556     E(VDW )=26.058     E(CDIH)=63.454     E(NOE )=19.189     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1635.214        E(kin)=837.490       temperature=1044.471   |
 | Etotal =797.724    grad(E)=64.515     E(BOND)=256.525    E(ANGL)=351.322    |
 | E(IMPR)=85.159     E(VDW )=27.981     E(CDIH)=55.898     E(NOE )=20.839     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1627.158        E(kin)=818.661       temperature=1020.989   |
 | Etotal =808.496    grad(E)=65.585     E(BOND)=280.482    E(ANGL)=354.197    |
 | E(IMPR)=77.773     E(VDW )=29.846     E(CDIH)=49.780     E(NOE )=16.419     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1637.068        E(kin)=822.994       temperature=1026.393   |
 | Etotal =814.074    grad(E)=62.812     E(BOND)=253.255    E(ANGL)=399.091    |
 | E(IMPR)=79.451     E(VDW )=32.955     E(CDIH)=40.365     E(NOE )=8.956      |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1642.879        E(kin)=827.741       temperature=1032.313   |
 | Etotal =815.138    grad(E)=64.992     E(BOND)=291.570    E(ANGL)=350.469    |
 | E(IMPR)=74.974     E(VDW )=32.166     E(CDIH)=41.984     E(NOE )=23.975     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1633.139        E(kin)=811.682       temperature=1012.284   |
 | Etotal =821.458    grad(E)=64.897     E(BOND)=275.555    E(ANGL)=369.975    |
 | E(IMPR)=83.341     E(VDW )=33.382     E(CDIH)=33.369     E(NOE )=25.835     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1614.477        E(kin)=830.534       temperature=1035.796   |
 | Etotal =783.943    grad(E)=63.423     E(BOND)=257.342    E(ANGL)=358.223    |
 | E(IMPR)=63.053     E(VDW )=35.537     E(CDIH)=43.503     E(NOE )=26.286     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1681.767        E(kin)=789.791       temperature=984.983    |
 | Etotal =891.977    grad(E)=66.074     E(BOND)=266.906    E(ANGL)=440.400    |
 | E(IMPR)=68.857     E(VDW )=36.388     E(CDIH)=56.245     E(NOE )=23.181     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1663.654        E(kin)=785.063       temperature=979.087    |
 | Etotal =878.591    grad(E)=64.700     E(BOND)=258.715    E(ANGL)=444.785    |
 | E(IMPR)=81.541     E(VDW )=35.732     E(CDIH)=42.761     E(NOE )=15.057     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1608.371        E(kin)=792.062       temperature=987.815    |
 | Etotal =816.309    grad(E)=64.979     E(BOND)=280.519    E(ANGL)=366.156    |
 | E(IMPR)=69.961     E(VDW )=35.135     E(CDIH)=41.383     E(NOE )=23.156     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1634.808        E(kin)=767.594       temperature=957.301    |
 | Etotal =867.214    grad(E)=65.700     E(BOND)=264.288    E(ANGL)=405.998    |
 | E(IMPR)=86.141     E(VDW )=38.639     E(CDIH)=41.095     E(NOE )=31.054     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1663.890        E(kin)=797.867       temperature=995.055    |
 | Etotal =866.023    grad(E)=65.729     E(BOND)=247.122    E(ANGL)=425.822    |
 | E(IMPR)=75.341     E(VDW )=39.841     E(CDIH)=45.098     E(NOE )=32.800     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1625.723        E(kin)=811.083       temperature=1011.538   |
 | Etotal =814.640    grad(E)=62.444     E(BOND)=253.591    E(ANGL)=392.052    |
 | E(IMPR)=79.277     E(VDW )=36.983     E(CDIH)=34.967     E(NOE )=17.771     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1642.169        E(kin)=786.019       temperature=980.280    |
 | Etotal =856.150    grad(E)=66.245     E(BOND)=284.324    E(ANGL)=386.750    |
 | E(IMPR)=94.531     E(VDW )=34.123     E(CDIH)=41.190     E(NOE )=15.232     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1636.508        E(kin)=813.899       temperature=1015.050   |
 | Etotal =822.609    grad(E)=63.014     E(BOND)=215.824    E(ANGL)=439.631    |
 | E(IMPR)=73.600     E(VDW )=33.977     E(CDIH)=45.382     E(NOE )=14.195     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1658.859        E(kin)=825.707       temperature=1029.776   |
 | Etotal =833.152    grad(E)=60.904     E(BOND)=228.897    E(ANGL)=407.102    |
 | E(IMPR)=86.003     E(VDW )=35.237     E(CDIH)=55.467     E(NOE )=20.446     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1670.731        E(kin)=793.381       temperature=989.461    |
 | Etotal =877.350    grad(E)=66.462     E(BOND)=282.458    E(ANGL)=407.710    |
 | E(IMPR)=81.599     E(VDW )=36.205     E(CDIH)=35.731     E(NOE )=33.647     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1673.044        E(kin)=801.745       temperature=999.893    |
 | Etotal =871.298    grad(E)=64.108     E(BOND)=282.432    E(ANGL)=409.230    |
 | E(IMPR)=85.770     E(VDW )=38.476     E(CDIH)=40.249     E(NOE )=15.141     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1657.397        E(kin)=868.158       temperature=1082.719   |
 | Etotal =789.238    grad(E)=63.553     E(BOND)=251.849    E(ANGL)=369.185    |
 | E(IMPR)=70.291     E(VDW )=36.674     E(CDIH)=41.414     E(NOE )=19.825     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1625.960        E(kin)=797.915       temperature=995.115    |
 | Etotal =828.046    grad(E)=65.479     E(BOND)=294.365    E(ANGL)=353.044    |
 | E(IMPR)=98.758     E(VDW )=36.291     E(CDIH)=34.769     E(NOE )=10.820     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1608.908        E(kin)=804.102       temperature=1002.832   |
 | Etotal =804.805    grad(E)=61.826     E(BOND)=255.013    E(ANGL)=385.016    |
 | E(IMPR)=84.879     E(VDW )=35.697     E(CDIH)=39.161     E(NOE )=5.040      |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1639.455        E(kin)=783.792       temperature=977.502    |
 | Etotal =855.663    grad(E)=64.675     E(BOND)=274.320    E(ANGL)=396.508    |
 | E(IMPR)=82.477     E(VDW )=36.143     E(CDIH)=53.718     E(NOE )=12.497     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1650.937        E(kin)=777.985       temperature=970.260    |
 | Etotal =872.952    grad(E)=65.282     E(BOND)=271.873    E(ANGL)=417.001    |
 | E(IMPR)=87.188     E(VDW )=34.446     E(CDIH)=50.265     E(NOE )=12.180     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1623.435        E(kin)=838.133       temperature=1045.274   |
 | Etotal =785.302    grad(E)=64.454     E(BOND)=253.361    E(ANGL)=356.244    |
 | E(IMPR)=94.589     E(VDW )=32.965     E(CDIH)=31.265     E(NOE )=16.878     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1606.270        E(kin)=852.887       temperature=1063.673   |
 | Etotal =753.383    grad(E)=61.498     E(BOND)=243.486    E(ANGL)=338.584    |
 | E(IMPR)=87.121     E(VDW )=29.244     E(CDIH)=30.628     E(NOE )=24.321     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1606.299        E(kin)=803.572       temperature=1002.171   |
 | Etotal =802.726    grad(E)=62.450     E(BOND)=225.744    E(ANGL)=387.082    |
 | E(IMPR)=102.203    E(VDW )=27.874     E(CDIH)=31.237     E(NOE )=28.587     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1625.621        E(kin)=808.780       temperature=1008.666   |
 | Etotal =816.841    grad(E)=62.520     E(BOND)=269.238    E(ANGL)=376.490    |
 | E(IMPR)=89.896     E(VDW )=26.446     E(CDIH)=29.871     E(NOE )=24.899     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1624.037        E(kin)=834.115       temperature=1040.263   |
 | Etotal =789.921    grad(E)=62.563     E(BOND)=262.750    E(ANGL)=374.043    |
 | E(IMPR)=73.870     E(VDW )=25.345     E(CDIH)=31.995     E(NOE )=21.917     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1604.577        E(kin)=782.580       temperature=975.991    |
 | Etotal =821.997    grad(E)=64.227     E(BOND)=256.344    E(ANGL)=391.973    |
 | E(IMPR)=93.955     E(VDW )=24.429     E(CDIH)=35.844     E(NOE )=19.452     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1613.402        E(kin)=845.015       temperature=1053.856   |
 | Etotal =768.387    grad(E)=63.021     E(BOND)=253.361    E(ANGL)=355.918    |
 | E(IMPR)=83.399     E(VDW )=25.256     E(CDIH)=29.734     E(NOE )=20.719     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1587.006        E(kin)=732.792       temperature=913.898    |
 | Etotal =854.214    grad(E)=67.137     E(BOND)=287.231    E(ANGL)=403.521    |
 | E(IMPR)=99.700     E(VDW )=23.883     E(CDIH)=25.739     E(NOE )=14.140     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1592.883        E(kin)=798.612       temperature=995.985    |
 | Etotal =794.271    grad(E)=64.261     E(BOND)=284.917    E(ANGL)=366.917    |
 | E(IMPR)=69.882     E(VDW )=25.745     E(CDIH)=25.042     E(NOE )=21.768     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1575.503        E(kin)=788.828       temperature=983.782    |
 | Etotal =786.675    grad(E)=66.352     E(BOND)=283.972    E(ANGL)=359.628    |
 | E(IMPR)=74.967     E(VDW )=25.736     E(CDIH)=27.901     E(NOE )=14.472     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1585.731        E(kin)=790.939       temperature=986.416    |
 | Etotal =794.792    grad(E)=62.647     E(BOND)=240.687    E(ANGL)=357.681    |
 | E(IMPR)=106.817    E(VDW )=24.921     E(CDIH)=36.390     E(NOE )=28.296     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1614.430        E(kin)=764.437       temperature=953.363    |
 | Etotal =849.994    grad(E)=65.902     E(BOND)=262.812    E(ANGL)=425.560    |
 | E(IMPR)=83.057     E(VDW )=25.461     E(CDIH)=36.388     E(NOE )=16.717     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1595.084        E(kin)=817.343       temperature=1019.345   |
 | Etotal =777.741    grad(E)=60.282     E(BOND)=239.649    E(ANGL)=368.217    |
 | E(IMPR)=79.772     E(VDW )=25.773     E(CDIH)=49.490     E(NOE )=14.840     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1601.877        E(kin)=771.448       temperature=962.107    |
 | Etotal =830.429    grad(E)=63.606     E(BOND)=266.881    E(ANGL)=403.480    |
 | E(IMPR)=74.377     E(VDW )=26.082     E(CDIH)=48.570     E(NOE )=11.037     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1628.759        E(kin)=791.973       temperature=987.705    |
 | Etotal =836.786    grad(E)=68.680     E(BOND)=291.529    E(ANGL)=402.910    |
 | E(IMPR)=67.714     E(VDW )=24.569     E(CDIH)=36.896     E(NOE )=13.168     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1624.622        E(kin)=849.549       temperature=1059.510   |
 | Etotal =775.073    grad(E)=63.293     E(BOND)=276.836    E(ANGL)=348.432    |
 | E(IMPR)=76.802     E(VDW )=24.174     E(CDIH)=33.210     E(NOE )=15.619     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1618.897        E(kin)=795.481       temperature=992.080    |
 | Etotal =823.416    grad(E)=67.400     E(BOND)=277.797    E(ANGL)=393.385    |
 | E(IMPR)=83.726     E(VDW )=22.914     E(CDIH)=34.025     E(NOE )=11.570     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1618.975        E(kin)=813.915       temperature=1015.070   |
 | Etotal =805.060    grad(E)=64.780     E(BOND)=262.025    E(ANGL)=394.340    |
 | E(IMPR)=74.065     E(VDW )=20.032     E(CDIH)=40.530     E(NOE )=14.069     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1594.040        E(kin)=824.623       temperature=1028.424   |
 | Etotal =769.417    grad(E)=64.738     E(BOND)=286.288    E(ANGL)=349.023    |
 | E(IMPR)=68.339     E(VDW )=19.330     E(CDIH)=28.312     E(NOE )=18.125     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1571.923        E(kin)=779.382       temperature=972.002    |
 | Etotal =792.541    grad(E)=63.448     E(BOND)=258.220    E(ANGL)=392.026    |
 | E(IMPR)=78.868     E(VDW )=19.538     E(CDIH)=29.360     E(NOE )=14.529     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1605.294        E(kin)=781.634       temperature=974.810    |
 | Etotal =823.660    grad(E)=66.287     E(BOND)=275.669    E(ANGL)=395.373    |
 | E(IMPR)=98.078     E(VDW )=18.045     E(CDIH)=30.933     E(NOE )=5.561      |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1586.584        E(kin)=803.564       temperature=1002.161   |
 | Etotal =783.019    grad(E)=64.889     E(BOND)=248.664    E(ANGL)=375.470    |
 | E(IMPR)=95.817     E(VDW )=17.177     E(CDIH)=36.009     E(NOE )=9.882      |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1582.186        E(kin)=826.987       temperature=1031.373   |
 | Etotal =755.199    grad(E)=61.415     E(BOND)=249.589    E(ANGL)=379.796    |
 | E(IMPR)=55.467     E(VDW )=15.627     E(CDIH)=34.440     E(NOE )=20.279     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1591.500        E(kin)=791.236       temperature=986.786    |
 | Etotal =800.264    grad(E)=64.710     E(BOND)=243.138    E(ANGL)=399.931    |
 | E(IMPR)=99.849     E(VDW )=14.897     E(CDIH)=22.603     E(NOE )=19.845     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1592.705        E(kin)=836.741       temperature=1043.536   |
 | Etotal =755.964    grad(E)=62.867     E(BOND)=238.760    E(ANGL)=372.418    |
 | E(IMPR)=75.558     E(VDW )=15.274     E(CDIH)=25.311     E(NOE )=28.643     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1582.442        E(kin)=784.615       temperature=978.528    |
 | Etotal =797.827    grad(E)=64.390     E(BOND)=244.286    E(ANGL)=379.692    |
 | E(IMPR)=110.725    E(VDW )=15.868     E(CDIH)=27.234     E(NOE )=20.023     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1560.252        E(kin)=800.989       temperature=998.949    |
 | Etotal =759.263    grad(E)=65.416     E(BOND)=273.643    E(ANGL)=356.664    |
 | E(IMPR)=73.257     E(VDW )=16.118     E(CDIH)=23.961     E(NOE )=15.619     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1579.436        E(kin)=772.837       temperature=963.839    |
 | Etotal =806.599    grad(E)=65.752     E(BOND)=294.434    E(ANGL)=357.474    |
 | E(IMPR)=87.863     E(VDW )=15.698     E(CDIH)=38.942     E(NOE )=12.188     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1585.616        E(kin)=844.976       temperature=1053.808   |
 | Etotal =740.639    grad(E)=62.349     E(BOND)=267.141    E(ANGL)=351.362    |
 | E(IMPR)=43.774     E(VDW )=14.608     E(CDIH)=38.342     E(NOE )=25.412     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1618.458        E(kin)=791.734       temperature=987.407    |
 | Etotal =826.725    grad(E)=64.996     E(BOND)=302.133    E(ANGL)=381.216    |
 | E(IMPR)=76.188     E(VDW )=13.830     E(CDIH)=36.803     E(NOE )=16.554     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1614.027        E(kin)=765.565       temperature=954.770    |
 | Etotal =848.462    grad(E)=67.904     E(BOND)=305.955    E(ANGL)=373.784    |
 | E(IMPR)=95.982     E(VDW )=12.907     E(CDIH)=36.972     E(NOE )=22.862     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1627.337        E(kin)=743.356       temperature=927.072    |
 | Etotal =883.981    grad(E)=68.909     E(BOND)=291.790    E(ANGL)=433.291    |
 | E(IMPR)=81.431     E(VDW )=12.257     E(CDIH)=29.961     E(NOE )=35.252     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1633.577        E(kin)=797.256       temperature=994.293    |
 | Etotal =836.321    grad(E)=66.726     E(BOND)=292.892    E(ANGL)=393.426    |
 | E(IMPR)=71.370     E(VDW )=12.646     E(CDIH)=20.236     E(NOE )=45.751     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1637.888        E(kin)=822.750       temperature=1026.088   |
 | Etotal =815.138    grad(E)=63.607     E(BOND)=228.861    E(ANGL)=437.711    |
 | E(IMPR)=78.729     E(VDW )=12.195     E(CDIH)=21.763     E(NOE )=35.879     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1634.339        E(kin)=750.821       temperature=936.382    |
 | Etotal =883.518    grad(E)=67.741     E(BOND)=289.360    E(ANGL)=434.939    |
 | E(IMPR)=76.557     E(VDW )=12.798     E(CDIH)=28.770     E(NOE )=41.094     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1619.025        E(kin)=819.130       temperature=1021.573   |
 | Etotal =799.896    grad(E)=68.003     E(BOND)=277.917    E(ANGL)=362.731    |
 | E(IMPR)=80.930     E(VDW )=12.818     E(CDIH)=24.995     E(NOE )=40.505     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1619.239        E(kin)=833.749       temperature=1039.805   |
 | Etotal =785.490    grad(E)=62.865     E(BOND)=229.871    E(ANGL)=416.669    |
 | E(IMPR)=72.710     E(VDW )=13.356     E(CDIH)=29.775     E(NOE )=23.110     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1586.127        E(kin)=843.814       temperature=1052.358   |
 | Etotal =742.313    grad(E)=62.363     E(BOND)=239.346    E(ANGL)=354.758    |
 | E(IMPR)=76.869     E(VDW )=12.995     E(CDIH)=32.146     E(NOE )=26.200     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1590.231        E(kin)=801.036       temperature=999.008    |
 | Etotal =789.194    grad(E)=62.450     E(BOND)=262.101    E(ANGL)=374.400    |
 | E(IMPR)=71.171     E(VDW )=14.812     E(CDIH)=36.153     E(NOE )=30.557     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1603.801        E(kin)=789.945       temperature=985.175    |
 | Etotal =813.857    grad(E)=65.634     E(BOND)=303.228    E(ANGL)=382.644    |
 | E(IMPR)=79.213     E(VDW )=14.687     E(CDIH)=26.949     E(NOE )=7.136      |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1625.440        E(kin)=844.566       temperature=1053.296   |
 | Etotal =780.874    grad(E)=66.024     E(BOND)=277.679    E(ANGL)=358.761    |
 | E(IMPR)=78.502     E(VDW )=14.691     E(CDIH)=30.272     E(NOE )=20.969     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1636.423        E(kin)=773.082       temperature=964.145    |
 | Etotal =863.341    grad(E)=68.877     E(BOND)=316.141    E(ANGL)=411.048    |
 | E(IMPR)=65.287     E(VDW )=13.796     E(CDIH)=33.482     E(NOE )=23.588     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1609.360        E(kin)=782.268       temperature=975.601    |
 | Etotal =827.091    grad(E)=68.399     E(BOND)=262.849    E(ANGL)=432.470    |
 | E(IMPR)=63.191     E(VDW )=12.755     E(CDIH)=35.446     E(NOE )=20.379     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1577.345        E(kin)=833.051       temperature=1038.935   |
 | Etotal =744.294    grad(E)=63.190     E(BOND)=261.729    E(ANGL)=353.633    |
 | E(IMPR)=65.482     E(VDW )=13.400     E(CDIH)=33.121     E(NOE )=16.929     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1585.759        E(kin)=811.445       temperature=1011.989   |
 | Etotal =774.315    grad(E)=66.029     E(BOND)=243.810    E(ANGL)=370.783    |
 | E(IMPR)=86.213     E(VDW )=13.192     E(CDIH)=35.985     E(NOE )=24.331     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1618.856        E(kin)=809.700       temperature=1009.813   |
 | Etotal =809.156    grad(E)=67.578     E(BOND)=270.095    E(ANGL)=396.429    |
 | E(IMPR)=64.836     E(VDW )=13.318     E(CDIH)=29.460     E(NOE )=35.018     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1620.516        E(kin)=794.458       temperature=990.804    |
 | Etotal =826.058    grad(E)=67.751     E(BOND)=268.850    E(ANGL)=390.213    |
 | E(IMPR)=88.464     E(VDW )=14.945     E(CDIH)=34.742     E(NOE )=28.844     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1604.007        E(kin)=811.413       temperature=1011.950   |
 | Etotal =792.594    grad(E)=64.194     E(BOND)=235.863    E(ANGL)=395.908    |
 | E(IMPR)=74.611     E(VDW )=16.489     E(CDIH)=37.920     E(NOE )=31.803     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1629.495        E(kin)=756.504       temperature=943.470    |
 | Etotal =872.991    grad(E)=67.724     E(BOND)=275.889    E(ANGL)=448.579    |
 | E(IMPR)=68.263     E(VDW )=17.390     E(CDIH)=45.446     E(NOE )=17.424     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1608.282        E(kin)=805.571       temperature=1004.664   |
 | Etotal =802.711    grad(E)=65.178     E(BOND)=268.702    E(ANGL)=372.361    |
 | E(IMPR)=74.348     E(VDW )=16.792     E(CDIH)=51.415     E(NOE )=19.093     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1608.565        E(kin)=824.472       temperature=1028.236   |
 | Etotal =784.093    grad(E)=65.934     E(BOND)=256.451    E(ANGL)=382.081    |
 | E(IMPR)=68.184     E(VDW )=16.430     E(CDIH)=47.413     E(NOE )=13.534     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1646.571        E(kin)=782.113       temperature=975.408    |
 | Etotal =864.458    grad(E)=69.383     E(BOND)=291.237    E(ANGL)=406.621    |
 | E(IMPR)=80.241     E(VDW )=17.564     E(CDIH)=45.633     E(NOE )=23.162     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1641.107        E(kin)=848.582       temperature=1058.304   |
 | Etotal =792.525    grad(E)=60.796     E(BOND)=212.157    E(ANGL)=415.785    |
 | E(IMPR)=68.777     E(VDW )=17.874     E(CDIH)=51.809     E(NOE )=26.123     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1646.416        E(kin)=792.896       temperature=988.856    |
 | Etotal =853.520    grad(E)=65.152     E(BOND)=291.609    E(ANGL)=368.999    |
 | E(IMPR)=108.113    E(VDW )=18.726     E(CDIH)=55.904     E(NOE )=10.169     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1640.386        E(kin)=810.885       temperature=1011.291   |
 | Etotal =829.501    grad(E)=67.550     E(BOND)=272.378    E(ANGL)=386.719    |
 | E(IMPR)=83.303     E(VDW )=20.893     E(CDIH)=48.077     E(NOE )=18.130     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1615.520        E(kin)=810.112       temperature=1010.327   |
 | Etotal =805.408    grad(E)=67.682     E(BOND)=295.663    E(ANGL)=354.280    |
 | E(IMPR)=80.936     E(VDW )=20.883     E(CDIH)=36.379     E(NOE )=17.267     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1617.238        E(kin)=795.273       temperature=991.821    |
 | Etotal =821.965    grad(E)=68.655     E(BOND)=288.418    E(ANGL)=356.832    |
 | E(IMPR)=84.106     E(VDW )=20.191     E(CDIH)=48.653     E(NOE )=23.765     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1611.897        E(kin)=816.314       temperature=1018.061   |
 | Etotal =795.583    grad(E)=66.722     E(BOND)=282.047    E(ANGL)=365.647    |
 | E(IMPR)=63.630     E(VDW )=18.219     E(CDIH)=34.733     E(NOE )=31.307     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1613.841        E(kin)=772.518       temperature=963.442    |
 | Etotal =841.323    grad(E)=68.405     E(BOND)=275.271    E(ANGL)=406.950    |
 | E(IMPR)=82.230     E(VDW )=16.430     E(CDIH)=27.115     E(NOE )=33.326     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1657.674        E(kin)=767.569       temperature=957.269    |
 | Etotal =890.105    grad(E)=71.462     E(BOND)=279.098    E(ANGL)=425.943    |
 | E(IMPR)=100.337    E(VDW )=15.943     E(CDIH)=27.702     E(NOE )=41.081     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1606.446        E(kin)=825.806       temperature=1029.900   |
 | Etotal =780.640    grad(E)=68.149     E(BOND)=291.393    E(ANGL)=330.728    |
 | E(IMPR)=78.230     E(VDW )=15.493     E(CDIH)=25.758     E(NOE )=39.038     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1646.276        E(kin)=802.083       temperature=1000.313   |
 | Etotal =844.194    grad(E)=70.444     E(BOND)=284.344    E(ANGL)=385.185    |
 | E(IMPR)=95.336     E(VDW )=17.038     E(CDIH)=39.217     E(NOE )=23.072     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1620.490        E(kin)=863.509       temperature=1076.920   |
 | Etotal =756.981    grad(E)=64.216     E(BOND)=262.839    E(ANGL)=351.772    |
 | E(IMPR)=75.455     E(VDW )=18.996     E(CDIH)=36.314     E(NOE )=11.606     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1614.316        E(kin)=824.226       temperature=1027.929   |
 | Etotal =790.091    grad(E)=67.888     E(BOND)=277.950    E(ANGL)=358.056    |
 | E(IMPR)=87.490     E(VDW )=19.092     E(CDIH)=32.816     E(NOE )=14.686     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1611.486        E(kin)=779.899       temperature=972.647    |
 | Etotal =831.587    grad(E)=71.284     E(BOND)=328.698    E(ANGL)=375.695    |
 | E(IMPR)=56.322     E(VDW )=19.320     E(CDIH)=35.806     E(NOE )=15.745     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1600.534        E(kin)=824.868       temperature=1028.730   |
 | Etotal =775.666    grad(E)=68.956     E(BOND)=312.782    E(ANGL)=330.057    |
 | E(IMPR)=74.784     E(VDW )=20.287     E(CDIH)=18.713     E(NOE )=19.042     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1640.390        E(kin)=801.055       temperature=999.031    |
 | Etotal =839.335    grad(E)=68.361     E(BOND)=308.064    E(ANGL)=386.627    |
 | E(IMPR)=68.733     E(VDW )=17.416     E(CDIH)=25.302     E(NOE )=33.193     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1609.596        E(kin)=800.285       temperature=998.071    |
 | Etotal =809.311    grad(E)=68.613     E(BOND)=291.212    E(ANGL)=384.031    |
 | E(IMPR)=62.316     E(VDW )=16.586     E(CDIH)=34.041     E(NOE )=21.126     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1601.683        E(kin)=799.312       temperature=996.857    |
 | Etotal =802.372    grad(E)=66.639     E(BOND)=263.914    E(ANGL)=400.543    |
 | E(IMPR)=79.810     E(VDW )=15.807     E(CDIH)=22.119     E(NOE )=20.179     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1604.003        E(kin)=792.622       temperature=988.514    |
 | Etotal =811.381    grad(E)=67.862     E(BOND)=280.010    E(ANGL)=388.644    |
 | E(IMPR)=86.121     E(VDW )=16.044     E(CDIH)=25.593     E(NOE )=14.969     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1605.484        E(kin)=772.152       temperature=962.985    |
 | Etotal =833.332    grad(E)=70.233     E(BOND)=297.048    E(ANGL)=384.172    |
 | E(IMPR)=78.221     E(VDW )=15.282     E(CDIH)=19.386     E(NOE )=39.223     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1607.718        E(kin)=841.182       temperature=1049.076   |
 | Etotal =766.535    grad(E)=66.635     E(BOND)=274.492    E(ANGL)=338.317    |
 | E(IMPR)=88.449     E(VDW )=15.299     E(CDIH)=19.981     E(NOE )=29.997     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1606.097        E(kin)=761.107       temperature=949.211    |
 | Etotal =844.990    grad(E)=71.454     E(BOND)=311.136    E(ANGL)=384.884    |
 | E(IMPR)=97.237     E(VDW )=15.886     E(CDIH)=24.762     E(NOE )=11.086     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2869.034        E(kin)=813.678       temperature=1014.774   |
 | Etotal =2055.356   grad(E)=148.103    E(BOND)=267.452    E(ANGL)=964.957    |
 | E(IMPR)=769.630    E(VDW )=15.802     E(CDIH)=30.549     E(NOE )=6.966      |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1819.660        E(kin)=822.888       temperature=1026.261   |
 | Etotal =996.772    grad(E)=102.307    E(BOND)=307.277    E(ANGL)=431.625    |
 | E(IMPR)=185.499    E(VDW )=16.383     E(CDIH)=36.579     E(NOE )=19.409     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1732.038        E(kin)=840.428       temperature=1048.135   |
 | Etotal =891.610    grad(E)=100.569    E(BOND)=303.979    E(ANGL)=375.743    |
 | E(IMPR)=147.013    E(VDW )=17.341     E(CDIH)=34.325     E(NOE )=13.209     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1732.659        E(kin)=788.910       temperature=983.885    |
 | Etotal =943.748    grad(E)=98.656     E(BOND)=277.102    E(ANGL)=439.519    |
 | E(IMPR)=150.927    E(VDW )=18.887     E(CDIH)=37.584     E(NOE )=19.730     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1739.657        E(kin)=796.128       temperature=992.887    |
 | Etotal =943.529    grad(E)=104.010    E(BOND)=327.645    E(ANGL)=380.138    |
 | E(IMPR)=141.587    E(VDW )=20.018     E(CDIH)=50.657     E(NOE )=23.483     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1701.320        E(kin)=816.227       temperature=1017.953   |
 | Etotal =885.094    grad(E)=94.746     E(BOND)=276.165    E(ANGL)=397.379    |
 | E(IMPR)=137.146    E(VDW )=20.089     E(CDIH)=38.517     E(NOE )=15.799     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1696.327        E(kin)=853.827       temperature=1064.846   |
 | Etotal =842.500    grad(E)=98.500     E(BOND)=228.159    E(ANGL)=434.970    |
 | E(IMPR)=116.470    E(VDW )=18.603     E(CDIH)=29.313     E(NOE )=14.986     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1667.168        E(kin)=779.573       temperature=972.240    |
 | Etotal =887.596    grad(E)=95.911     E(BOND)=301.212    E(ANGL)=406.902    |
 | E(IMPR)=122.057    E(VDW )=17.822     E(CDIH)=28.349     E(NOE )=11.254     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1683.927        E(kin)=770.168       temperature=960.511    |
 | Etotal =913.759    grad(E)=97.608     E(BOND)=267.241    E(ANGL)=446.853    |
 | E(IMPR)=123.304    E(VDW )=16.576     E(CDIH)=32.659     E(NOE )=27.125     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1694.214        E(kin)=804.734       temperature=1003.620   |
 | Etotal =889.480    grad(E)=101.079    E(BOND)=270.627    E(ANGL)=426.804    |
 | E(IMPR)=115.844    E(VDW )=16.859     E(CDIH)=38.754     E(NOE )=20.592     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1703.316        E(kin)=825.787       temperature=1029.876   |
 | Etotal =877.529    grad(E)=100.063    E(BOND)=277.445    E(ANGL)=379.759    |
 | E(IMPR)=139.563    E(VDW )=17.062     E(CDIH)=45.586     E(NOE )=18.113     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1694.267        E(kin)=808.493       temperature=1008.308   |
 | Etotal =885.774    grad(E)=96.229     E(BOND)=294.342    E(ANGL)=392.257    |
 | E(IMPR)=128.982    E(VDW )=16.283     E(CDIH)=41.298     E(NOE )=12.612     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1687.998        E(kin)=821.969       temperature=1025.114   |
 | Etotal =866.029    grad(E)=97.806     E(BOND)=275.636    E(ANGL)=390.732    |
 | E(IMPR)=126.762    E(VDW )=17.451     E(CDIH)=40.598     E(NOE )=14.850     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1684.321        E(kin)=790.489       temperature=985.854    |
 | Etotal =893.831    grad(E)=94.908     E(BOND)=271.448    E(ANGL)=422.334    |
 | E(IMPR)=127.449    E(VDW )=19.800     E(CDIH)=38.024     E(NOE )=14.777     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1703.179        E(kin)=845.094       temperature=1053.955   |
 | Etotal =858.085    grad(E)=92.079     E(BOND)=265.877    E(ANGL)=416.709    |
 | E(IMPR)=103.583    E(VDW )=19.844     E(CDIH)=34.234     E(NOE )=17.838     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1704.448        E(kin)=782.473       temperature=975.857    |
 | Etotal =921.976    grad(E)=97.886     E(BOND)=304.123    E(ANGL)=434.858    |
 | E(IMPR)=112.683    E(VDW )=17.964     E(CDIH)=32.056     E(NOE )=20.291     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1700.272        E(kin)=775.059       temperature=966.611    |
 | Etotal =925.213    grad(E)=98.267     E(BOND)=315.188    E(ANGL)=430.466    |
 | E(IMPR)=101.462    E(VDW )=16.714     E(CDIH)=31.435     E(NOE )=29.948     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1691.157        E(kin)=837.819       temperature=1044.882   |
 | Etotal =853.338    grad(E)=93.744     E(BOND)=274.479    E(ANGL)=395.112    |
 | E(IMPR)=99.435     E(VDW )=18.971     E(CDIH)=38.180     E(NOE )=27.161     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1711.729        E(kin)=777.365       temperature=969.486    |
 | Etotal =934.365    grad(E)=98.809     E(BOND)=284.536    E(ANGL)=458.404    |
 | E(IMPR)=117.853    E(VDW )=19.325     E(CDIH)=40.443     E(NOE )=13.804     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1719.158        E(kin)=772.168       temperature=963.005    |
 | Etotal =946.990    grad(E)=101.075    E(BOND)=330.471    E(ANGL)=430.884    |
 | E(IMPR)=105.426    E(VDW )=19.254     E(CDIH)=31.198     E(NOE )=29.757     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1717.200        E(kin)=854.313       temperature=1065.452   |
 | Etotal =862.886    grad(E)=96.890     E(BOND)=270.640    E(ANGL)=434.932    |
 | E(IMPR)=91.187     E(VDW )=17.801     E(CDIH)=28.414     E(NOE )=19.912     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1687.485        E(kin)=813.039       temperature=1013.977   |
 | Etotal =874.445    grad(E)=91.470     E(BOND)=304.389    E(ANGL)=401.855    |
 | E(IMPR)=97.736     E(VDW )=16.946     E(CDIH)=37.733     E(NOE )=15.787     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1687.950        E(kin)=795.669       temperature=992.315    |
 | Etotal =892.281    grad(E)=98.545     E(BOND)=274.490    E(ANGL)=455.607    |
 | E(IMPR)=92.618     E(VDW )=14.919     E(CDIH)=31.640     E(NOE )=23.008     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1683.804        E(kin)=788.364       temperature=983.204    |
 | Etotal =895.440    grad(E)=97.192     E(BOND)=251.295    E(ANGL)=440.413    |
 | E(IMPR)=123.069    E(VDW )=14.682     E(CDIH)=26.811     E(NOE )=39.170     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1721.897        E(kin)=780.497       temperature=973.392    |
 | Etotal =941.401    grad(E)=106.829    E(BOND)=340.053    E(ANGL)=410.317    |
 | E(IMPR)=119.277    E(VDW )=14.575     E(CDIH)=26.558     E(NOE )=30.621     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1713.965        E(kin)=794.176       temperature=990.453    |
 | Etotal =919.789    grad(E)=100.856    E(BOND)=333.095    E(ANGL)=427.433    |
 | E(IMPR)=87.091     E(VDW )=14.820     E(CDIH)=37.034     E(NOE )=20.317     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1718.423        E(kin)=829.559       temperature=1034.580   |
 | Etotal =888.864    grad(E)=97.929     E(BOND)=312.636    E(ANGL)=395.965    |
 | E(IMPR)=104.113    E(VDW )=14.795     E(CDIH)=42.333     E(NOE )=19.022     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1697.942        E(kin)=776.802       temperature=968.784    |
 | Etotal =921.141    grad(E)=100.826    E(BOND)=304.920    E(ANGL)=448.579    |
 | E(IMPR)=93.242     E(VDW )=15.152     E(CDIH)=36.943     E(NOE )=22.304     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1722.800        E(kin)=762.593       temperature=951.064    |
 | Etotal =960.207    grad(E)=106.007    E(BOND)=339.331    E(ANGL)=416.216    |
 | E(IMPR)=136.540    E(VDW )=15.819     E(CDIH)=33.315     E(NOE )=18.987     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1708.461        E(kin)=837.224       temperature=1044.140   |
 | Etotal =871.237    grad(E)=95.933     E(BOND)=272.404    E(ANGL)=435.936    |
 | E(IMPR)=94.915     E(VDW )=15.454     E(CDIH)=32.624     E(NOE )=19.904     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1718.694        E(kin)=785.030       temperature=979.046    |
 | Etotal =933.663    grad(E)=103.553    E(BOND)=330.004    E(ANGL)=417.976    |
 | E(IMPR)=125.410    E(VDW )=16.458     E(CDIH)=34.341     E(NOE )=9.475      |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1693.225        E(kin)=765.256       temperature=954.385    |
 | Etotal =927.968    grad(E)=102.508    E(BOND)=292.309    E(ANGL)=454.020    |
 | E(IMPR)=112.948    E(VDW )=15.929     E(CDIH)=31.682     E(NOE )=21.081     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1723.394        E(kin)=830.217       temperature=1035.400   |
 | Etotal =893.177    grad(E)=96.390     E(BOND)=271.032    E(ANGL)=451.718    |
 | E(IMPR)=101.176    E(VDW )=17.203     E(CDIH)=33.360     E(NOE )=18.687     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1699.740        E(kin)=767.388       temperature=957.043    |
 | Etotal =932.352    grad(E)=100.527    E(BOND)=281.401    E(ANGL)=443.201    |
 | E(IMPR)=133.953    E(VDW )=17.307     E(CDIH)=39.209     E(NOE )=17.281     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1713.442        E(kin)=789.758       temperature=984.942    |
 | Etotal =923.684    grad(E)=98.084     E(BOND)=266.472    E(ANGL)=467.734    |
 | E(IMPR)=102.130    E(VDW )=16.757     E(CDIH)=45.399     E(NOE )=25.192     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1726.656        E(kin)=814.554       temperature=1015.866   |
 | Etotal =912.102    grad(E)=100.018    E(BOND)=254.889    E(ANGL)=451.865    |
 | E(IMPR)=122.849    E(VDW )=15.527     E(CDIH)=39.599     E(NOE )=27.373     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1712.771        E(kin)=776.596       temperature=968.527    |
 | Etotal =936.176    grad(E)=98.168     E(BOND)=346.152    E(ANGL)=407.295    |
 | E(IMPR)=95.139     E(VDW )=16.416     E(CDIH)=47.494     E(NOE )=23.681     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1694.121        E(kin)=816.342       temperature=1018.097   |
 | Etotal =877.779    grad(E)=95.790     E(BOND)=263.351    E(ANGL)=414.956    |
 | E(IMPR)=121.223    E(VDW )=17.719     E(CDIH)=46.719     E(NOE )=13.811     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1712.617        E(kin)=834.458       temperature=1040.689   |
 | Etotal =878.160    grad(E)=98.014     E(BOND)=266.233    E(ANGL)=389.552    |
 | E(IMPR)=138.851    E(VDW )=19.252     E(CDIH)=44.916     E(NOE )=19.356     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1700.557        E(kin)=784.784       temperature=978.739    |
 | Etotal =915.774    grad(E)=98.369     E(BOND)=277.514    E(ANGL)=437.147    |
 | E(IMPR)=117.561    E(VDW )=18.481     E(CDIH)=39.092     E(NOE )=25.979     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1708.928        E(kin)=797.771       temperature=994.936    |
 | Etotal =911.157    grad(E)=96.359     E(BOND)=304.810    E(ANGL)=400.376    |
 | E(IMPR)=125.899    E(VDW )=14.346     E(CDIH)=37.705     E(NOE )=28.020     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1694.193        E(kin)=810.253       temperature=1010.502   |
 | Etotal =883.940    grad(E)=93.000     E(BOND)=302.707    E(ANGL)=382.111    |
 | E(IMPR)=107.008    E(VDW )=13.424     E(CDIH)=46.087     E(NOE )=32.603     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1690.287        E(kin)=845.602       temperature=1054.588   |
 | Etotal =844.685    grad(E)=94.797     E(BOND)=266.102    E(ANGL)=396.472    |
 | E(IMPR)=106.612    E(VDW )=14.562     E(CDIH)=45.301     E(NOE )=15.636     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1709.278        E(kin)=790.693       temperature=986.109    |
 | Etotal =918.585    grad(E)=99.419     E(BOND)=307.402    E(ANGL)=408.872    |
 | E(IMPR)=130.276    E(VDW )=14.834     E(CDIH)=37.779     E(NOE )=19.422     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1724.916        E(kin)=779.059       temperature=971.599    |
 | Etotal =945.857    grad(E)=98.685     E(BOND)=316.873    E(ANGL)=448.854    |
 | E(IMPR)=108.094    E(VDW )=13.964     E(CDIH)=35.764     E(NOE )=22.308     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1717.104        E(kin)=826.783       temperature=1031.118   |
 | Etotal =890.321    grad(E)=95.863     E(BOND)=294.064    E(ANGL)=420.583    |
 | E(IMPR)=92.397     E(VDW )=13.930     E(CDIH)=30.892     E(NOE )=38.454     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1691.830        E(kin)=795.962       temperature=992.680    |
 | Etotal =895.868    grad(E)=97.304     E(BOND)=298.648    E(ANGL)=381.801    |
 | E(IMPR)=145.083    E(VDW )=15.180     E(CDIH)=34.311     E(NOE )=20.844     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1717.642        E(kin)=805.635       temperature=1004.744   |
 | Etotal =912.006    grad(E)=97.481     E(BOND)=327.298    E(ANGL)=402.420    |
 | E(IMPR)=101.412    E(VDW )=16.487     E(CDIH)=43.496     E(NOE )=20.894     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1685.086        E(kin)=836.523       temperature=1043.265   |
 | Etotal =848.564    grad(E)=91.732     E(BOND)=270.948    E(ANGL)=415.824    |
 | E(IMPR)=80.839     E(VDW )=15.602     E(CDIH)=36.076     E(NOE )=29.274     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1689.308        E(kin)=796.680       temperature=993.575    |
 | Etotal =892.628    grad(E)=97.023     E(BOND)=237.526    E(ANGL)=482.392    |
 | E(IMPR)=102.844    E(VDW )=15.312     E(CDIH)=34.308     E(NOE )=20.247     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1695.311        E(kin)=776.282       temperature=968.136    |
 | Etotal =919.029    grad(E)=97.192     E(BOND)=297.003    E(ANGL)=449.476    |
 | E(IMPR)=100.553    E(VDW )=15.845     E(CDIH)=34.560     E(NOE )=21.592     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1687.949        E(kin)=761.768       temperature=950.035    |
 | Etotal =926.181    grad(E)=94.335     E(BOND)=330.962    E(ANGL)=386.864    |
 | E(IMPR)=130.440    E(VDW )=16.912     E(CDIH)=39.921     E(NOE )=21.081     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1696.766        E(kin)=761.315       temperature=949.469    |
 | Etotal =935.451    grad(E)=100.539    E(BOND)=323.804    E(ANGL)=436.761    |
 | E(IMPR)=108.953    E(VDW )=16.861     E(CDIH)=33.976     E(NOE )=15.096     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1684.428        E(kin)=830.361       temperature=1035.580   |
 | Etotal =854.067    grad(E)=92.694     E(BOND)=266.095    E(ANGL)=418.511    |
 | E(IMPR)=104.866    E(VDW )=16.626     E(CDIH)=27.051     E(NOE )=20.918     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1683.923        E(kin)=766.399       temperature=955.810    |
 | Etotal =917.525    grad(E)=97.325     E(BOND)=333.011    E(ANGL)=418.667    |
 | E(IMPR)=105.126    E(VDW )=16.929     E(CDIH)=22.998     E(NOE )=20.793     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1695.896        E(kin)=832.413       temperature=1038.140   |
 | Etotal =863.483    grad(E)=92.999     E(BOND)=312.188    E(ANGL)=384.345    |
 | E(IMPR)=102.699    E(VDW )=18.703     E(CDIH)=25.043     E(NOE )=20.505     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1675.049        E(kin)=775.998       temperature=967.782    |
 | Etotal =899.051    grad(E)=95.548     E(BOND)=305.837    E(ANGL)=414.699    |
 | E(IMPR)=111.911    E(VDW )=18.264     E(CDIH)=28.735     E(NOE )=19.606     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1681.109        E(kin)=816.881       temperature=1018.768   |
 | Etotal =864.229    grad(E)=94.211     E(BOND)=259.775    E(ANGL)=428.986    |
 | E(IMPR)=105.648    E(VDW )=18.356     E(CDIH)=27.423     E(NOE )=24.040     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1685.789        E(kin)=844.717       temperature=1053.485   |
 | Etotal =841.072    grad(E)=94.766     E(BOND)=310.821    E(ANGL)=355.235    |
 | E(IMPR)=102.248    E(VDW )=17.233     E(CDIH)=28.201     E(NOE )=27.332     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1673.327        E(kin)=842.403       temperature=1050.598   |
 | Etotal =830.924    grad(E)=90.017     E(BOND)=302.382    E(ANGL)=383.121    |
 | E(IMPR)=84.625     E(VDW )=16.787     E(CDIH)=25.898     E(NOE )=18.112     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1675.363        E(kin)=820.717       temperature=1023.553   |
 | Etotal =854.645    grad(E)=96.080     E(BOND)=288.404    E(ANGL)=404.490    |
 | E(IMPR)=106.969    E(VDW )=16.917     E(CDIH)=24.387     E(NOE )=13.478     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1689.437        E(kin)=788.024       temperature=982.779    |
 | Etotal =901.413    grad(E)=100.042    E(BOND)=310.956    E(ANGL)=420.515    |
 | E(IMPR)=108.698    E(VDW )=18.114     E(CDIH)=22.828     E(NOE )=20.301     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1685.940        E(kin)=775.808       temperature=967.545    |
 | Etotal =910.132    grad(E)=95.760     E(BOND)=327.584    E(ANGL)=422.394    |
 | E(IMPR)=96.526     E(VDW )=17.862     E(CDIH)=29.982     E(NOE )=15.785     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1710.988        E(kin)=751.879       temperature=937.702    |
 | Etotal =959.109    grad(E)=100.415    E(BOND)=323.469    E(ANGL)=422.852    |
 | E(IMPR)=143.921    E(VDW )=17.504     E(CDIH)=31.091     E(NOE )=20.272     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1728.075        E(kin)=820.321       temperature=1023.059   |
 | Etotal =907.753    grad(E)=96.468     E(BOND)=250.430    E(ANGL)=442.706    |
 | E(IMPR)=130.461    E(VDW )=16.047     E(CDIH)=43.136     E(NOE )=24.972     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1707.406        E(kin)=807.906       temperature=1007.576   |
 | Etotal =899.499    grad(E)=94.707     E(BOND)=327.715    E(ANGL)=392.552    |
 | E(IMPR)=106.366    E(VDW )=17.597     E(CDIH)=36.107     E(NOE )=19.163     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1701.669        E(kin)=760.806       temperature=948.836    |
 | Etotal =940.863    grad(E)=97.946     E(BOND)=312.252    E(ANGL)=449.722    |
 | E(IMPR)=106.156    E(VDW )=18.371     E(CDIH)=37.389     E(NOE )=16.972     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1706.519        E(kin)=829.979       temperature=1035.104   |
 | Etotal =876.540    grad(E)=93.680     E(BOND)=271.410    E(ANGL)=401.055    |
 | E(IMPR)=121.001    E(VDW )=19.174     E(CDIH)=39.277     E(NOE )=24.623     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1717.310        E(kin)=875.251       temperature=1091.565   |
 | Etotal =842.059    grad(E)=95.434     E(BOND)=256.544    E(ANGL)=395.561    |
 | E(IMPR)=112.987    E(VDW )=20.268     E(CDIH)=43.303     E(NOE )=13.396     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1728.193        E(kin)=791.078       temperature=986.588    |
 | Etotal =937.116    grad(E)=99.683     E(BOND)=332.091    E(ANGL)=395.153    |
 | E(IMPR)=123.934    E(VDW )=19.409     E(CDIH)=44.076     E(NOE )=22.453     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1717.868        E(kin)=837.945       temperature=1045.039   |
 | Etotal =879.923    grad(E)=94.014     E(BOND)=286.933    E(ANGL)=382.562    |
 | E(IMPR)=123.192    E(VDW )=17.733     E(CDIH)=36.028     E(NOE )=33.475     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1695.724        E(kin)=782.434       temperature=975.808    |
 | Etotal =913.290    grad(E)=95.936     E(BOND)=289.942    E(ANGL)=436.787    |
 | E(IMPR)=109.266    E(VDW )=16.443     E(CDIH)=36.558     E(NOE )=24.294     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1708.402        E(kin)=781.062       temperature=974.098    |
 | Etotal =927.340    grad(E)=98.330     E(BOND)=321.207    E(ANGL)=432.911    |
 | E(IMPR)=118.351    E(VDW )=15.972     E(CDIH)=28.465     E(NOE )=10.434     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1692.385        E(kin)=779.934       temperature=972.691    |
 | Etotal =912.451    grad(E)=97.559     E(BOND)=297.430    E(ANGL)=433.533    |
 | E(IMPR)=106.287    E(VDW )=14.512     E(CDIH)=30.782     E(NOE )=29.907     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1711.753        E(kin)=788.724       temperature=983.653    |
 | Etotal =923.028    grad(E)=98.570     E(BOND)=313.633    E(ANGL)=427.460    |
 | E(IMPR)=112.508    E(VDW )=14.637     E(CDIH)=32.634     E(NOE )=22.158     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1688.423        E(kin)=797.546       temperature=994.655    |
 | Etotal =890.877    grad(E)=95.118     E(BOND)=324.748    E(ANGL)=379.045    |
 | E(IMPR)=110.441    E(VDW )=15.990     E(CDIH)=38.337     E(NOE )=22.315     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1711.621        E(kin)=835.337       temperature=1041.786   |
 | Etotal =876.284    grad(E)=96.459     E(BOND)=263.187    E(ANGL)=425.858    |
 | E(IMPR)=112.573    E(VDW )=16.583     E(CDIH)=36.789     E(NOE )=21.294     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1687.464        E(kin)=804.486       temperature=1003.310   |
 | Etotal =882.978    grad(E)=98.169     E(BOND)=320.800    E(ANGL)=399.933    |
 | E(IMPR)=102.946    E(VDW )=16.179     E(CDIH)=27.062     E(NOE )=16.059     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1698.311        E(kin)=768.851       temperature=958.869    |
 | Etotal =929.460    grad(E)=101.605    E(BOND)=302.882    E(ANGL)=467.503    |
 | E(IMPR)=102.180    E(VDW )=17.378     E(CDIH)=24.845     E(NOE )=14.671     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1685.018        E(kin)=808.567       temperature=1008.401   |
 | Etotal =876.450    grad(E)=92.618     E(BOND)=286.929    E(ANGL)=425.904    |
 | E(IMPR)=95.406     E(VDW )=19.386     E(CDIH)=33.622     E(NOE )=15.203     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1710.575        E(kin)=801.106       temperature=999.095    |
 | Etotal =909.469    grad(E)=97.414     E(BOND)=322.289    E(ANGL)=395.371    |
 | E(IMPR)=120.472    E(VDW )=18.396     E(CDIH)=37.255     E(NOE )=15.686     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1705.760        E(kin)=820.546       temperature=1023.340   |
 | Etotal =885.214    grad(E)=95.588     E(BOND)=320.258    E(ANGL)=399.195    |
 | E(IMPR)=102.411    E(VDW )=17.580     E(CDIH)=30.785     E(NOE )=14.986     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1710.676        E(kin)=826.709       temperature=1031.025   |
 | Etotal =883.968    grad(E)=97.305     E(BOND)=332.688    E(ANGL)=389.558    |
 | E(IMPR)=95.325     E(VDW )=17.683     E(CDIH)=31.132     E(NOE )=17.583     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1724.199        E(kin)=774.926       temperature=966.445    |
 | Etotal =949.273    grad(E)=100.063    E(BOND)=326.615    E(ANGL)=448.146    |
 | E(IMPR)=104.640    E(VDW )=18.854     E(CDIH)=29.694     E(NOE )=21.324     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1729.021        E(kin)=810.509       temperature=1010.822   |
 | Etotal =918.512    grad(E)=101.212    E(BOND)=272.883    E(ANGL)=420.537    |
 | E(IMPR)=149.871    E(VDW )=18.267     E(CDIH)=39.016     E(NOE )=17.939     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1732.402        E(kin)=752.816       temperature=938.870    |
 | Etotal =979.586    grad(E)=104.542    E(BOND)=324.223    E(ANGL)=449.437    |
 | E(IMPR)=129.659    E(VDW )=18.370     E(CDIH)=42.716     E(NOE )=15.182     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1745.240        E(kin)=819.783       temperature=1022.389   |
 | Etotal =925.456    grad(E)=102.592    E(BOND)=293.599    E(ANGL)=431.044    |
 | E(IMPR)=127.043    E(VDW )=18.743     E(CDIH)=37.488     E(NOE )=17.539     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1709.735        E(kin)=774.965       temperature=966.493    |
 | Etotal =934.771    grad(E)=103.202    E(BOND)=311.414    E(ANGL)=436.651    |
 | E(IMPR)=111.340    E(VDW )=19.388     E(CDIH)=34.823     E(NOE )=21.154     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1717.600        E(kin)=797.856       temperature=995.042    |
 | Etotal =919.744    grad(E)=98.990     E(BOND)=325.327    E(ANGL)=423.683    |
 | E(IMPR)=99.795     E(VDW )=18.322     E(CDIH)=30.802     E(NOE )=21.815     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1720.254        E(kin)=826.539       temperature=1030.813   |
 | Etotal =893.715    grad(E)=95.695     E(BOND)=302.573    E(ANGL)=412.523    |
 | E(IMPR)=97.846     E(VDW )=19.511     E(CDIH)=38.213     E(NOE )=23.049     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1714.230        E(kin)=803.362       temperature=1001.909   |
 | Etotal =910.868    grad(E)=99.198     E(BOND)=270.677    E(ANGL)=467.074    |
 | E(IMPR)=113.209    E(VDW )=18.571     E(CDIH)=25.187     E(NOE )=16.151     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1722.952        E(kin)=799.083       temperature=996.572    |
 | Etotal =923.869    grad(E)=99.420     E(BOND)=322.282    E(ANGL)=413.294    |
 | E(IMPR)=117.870    E(VDW )=16.759     E(CDIH)=26.708     E(NOE )=26.956     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1724.782        E(kin)=774.167       temperature=965.499    |
 | Etotal =950.615    grad(E)=101.866    E(BOND)=347.426    E(ANGL)=422.642    |
 | E(IMPR)=105.529    E(VDW )=15.875     E(CDIH)=31.400     E(NOE )=27.743     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1710.805        E(kin)=813.540       temperature=1014.602   |
 | Etotal =897.266    grad(E)=97.911     E(BOND)=300.870    E(ANGL)=400.597    |
 | E(IMPR)=125.434    E(VDW )=14.957     E(CDIH)=32.435     E(NOE )=22.974     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1707.147        E(kin)=800.423       temperature=998.243    |
 | Etotal =906.724    grad(E)=98.954     E(BOND)=296.436    E(ANGL)=441.905    |
 | E(IMPR)=115.428    E(VDW )=14.125     E(CDIH)=27.040     E(NOE )=11.791     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1712.711        E(kin)=762.084       temperature=950.429    |
 | Etotal =950.627    grad(E)=101.277    E(BOND)=283.032    E(ANGL)=479.614    |
 | E(IMPR)=108.074    E(VDW )=13.627     E(CDIH)=34.996     E(NOE )=31.284     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1682.353        E(kin)=773.227       temperature=964.325    |
 | Etotal =909.126    grad(E)=98.832     E(BOND)=327.555    E(ANGL)=429.134    |
 | E(IMPR)=103.087    E(VDW )=13.905     E(CDIH)=22.970     E(NOE )=12.475     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1702.516        E(kin)=821.795       temperature=1024.897   |
 | Etotal =880.722    grad(E)=96.093     E(BOND)=310.746    E(ANGL)=423.168    |
 | E(IMPR)=93.314     E(VDW )=13.314     E(CDIH)=23.559     E(NOE )=16.621     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1687.695        E(kin)=781.544       temperature=974.698    |
 | Etotal =906.151    grad(E)=99.303     E(BOND)=308.684    E(ANGL)=441.345    |
 | E(IMPR)=97.020     E(VDW )=14.521     E(CDIH)=21.036     E(NOE )=23.545     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1695.528        E(kin)=789.221       temperature=984.272    |
 | Etotal =906.308    grad(E)=98.449     E(BOND)=294.997    E(ANGL)=453.400    |
 | E(IMPR)=104.570    E(VDW )=16.358     E(CDIH)=26.728     E(NOE )=10.255     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1698.419        E(kin)=807.923       temperature=1007.597   |
 | Etotal =890.496    grad(E)=98.444     E(BOND)=304.741    E(ANGL)=401.820    |
 | E(IMPR)=112.652    E(VDW )=19.102     E(CDIH)=38.383     E(NOE )=13.798     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1722.999        E(kin)=794.552       temperature=990.922    |
 | Etotal =928.446    grad(E)=98.172     E(BOND)=319.151    E(ANGL)=404.276    |
 | E(IMPR)=127.079    E(VDW )=20.859     E(CDIH)=43.374     E(NOE )=13.708     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1731.609        E(kin)=770.725       temperature=961.206    |
 | Etotal =960.884    grad(E)=101.593    E(BOND)=343.460    E(ANGL)=415.153    |
 | E(IMPR)=129.068    E(VDW )=24.374     E(CDIH)=36.762     E(NOE )=12.068     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1717.255        E(kin)=801.501       temperature=999.588    |
 | Etotal =915.753    grad(E)=100.516    E(BOND)=313.655    E(ANGL)=399.730    |
 | E(IMPR)=126.478    E(VDW )=25.434     E(CDIH)=37.391     E(NOE )=13.066     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1733.526        E(kin)=776.097       temperature=967.905    |
 | Etotal =957.429    grad(E)=101.301    E(BOND)=326.982    E(ANGL)=450.746    |
 | E(IMPR)=100.485    E(VDW )=25.519     E(CDIH)=39.497     E(NOE )=14.200     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1742.922        E(kin)=862.642       temperature=1075.840   |
 | Etotal =880.280    grad(E)=96.573     E(BOND)=283.811    E(ANGL)=418.061    |
 | E(IMPR)=98.745     E(VDW )=27.060     E(CDIH)=36.633     E(NOE )=15.969     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1727.088        E(kin)=832.156       temperature=1037.819   |
 | Etotal =894.932    grad(E)=97.165     E(BOND)=301.972    E(ANGL)=386.725    |
 | E(IMPR)=126.278    E(VDW )=27.961     E(CDIH)=37.050     E(NOE )=14.946     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1722.534        E(kin)=821.501       temperature=1024.530   |
 | Etotal =901.033    grad(E)=95.485     E(BOND)=284.113    E(ANGL)=438.768    |
 | E(IMPR)=95.913     E(VDW )=25.510     E(CDIH)=36.845     E(NOE )=19.885     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1731.464        E(kin)=813.944       temperature=1015.106   |
 | Etotal =917.519    grad(E)=100.878    E(BOND)=256.428    E(ANGL)=431.605    |
 | E(IMPR)=161.875    E(VDW )=23.015     E(CDIH)=30.346     E(NOE )=14.250     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1693.663        E(kin)=777.776       temperature=969.999    |
 | Etotal =915.887    grad(E)=98.010     E(BOND)=280.939    E(ANGL)=447.558    |
 | E(IMPR)=119.107    E(VDW )=21.913     E(CDIH)=27.223     E(NOE )=19.148     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1699.205        E(kin)=757.738       temperature=945.009    |
 | Etotal =941.467    grad(E)=96.769     E(BOND)=351.676    E(ANGL)=410.466    |
 | E(IMPR)=104.960    E(VDW )=21.652     E(CDIH)=27.629     E(NOE )=25.084     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1720.816        E(kin)=805.043       temperature=1004.005   |
 | Etotal =915.773    grad(E)=100.524    E(BOND)=298.741    E(ANGL)=443.935    |
 | E(IMPR)=110.470    E(VDW )=19.498     E(CDIH)=29.814     E(NOE )=13.315     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1713.421        E(kin)=775.175       temperature=966.755    |
 | Etotal =938.246    grad(E)=101.562    E(BOND)=334.359    E(ANGL)=430.932    |
 | E(IMPR)=113.569    E(VDW )=18.036     E(CDIH)=29.906     E(NOE )=11.443     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1725.211        E(kin)=776.247       temperature=968.093    |
 | Etotal =948.964    grad(E)=103.805    E(BOND)=306.280    E(ANGL)=456.129    |
 | E(IMPR)=120.722    E(VDW )=16.959     E(CDIH)=31.079     E(NOE )=17.794     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1689.904        E(kin)=836.269       temperature=1042.948   |
 | Etotal =853.635    grad(E)=94.842     E(BOND)=286.938    E(ANGL)=382.321    |
 | E(IMPR)=123.092    E(VDW )=17.117     E(CDIH)=27.900     E(NOE )=16.267     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1711.419        E(kin)=726.751       temperature=906.364    |
 | Etotal =984.668    grad(E)=102.553    E(BOND)=327.834    E(ANGL)=434.901    |
 | E(IMPR)=161.284    E(VDW )=16.721     E(CDIH)=27.982     E(NOE )=15.945     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1713.347        E(kin)=745.647       temperature=929.930    |
 | Etotal =967.700    grad(E)=101.970    E(BOND)=327.328    E(ANGL)=444.115    |
 | E(IMPR)=126.470    E(VDW )=18.412     E(CDIH)=32.441     E(NOE )=18.934     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1722.070        E(kin)=810.739       temperature=1011.109   |
 | Etotal =911.331    grad(E)=98.392     E(BOND)=253.170    E(ANGL)=439.024    |
 | E(IMPR)=138.984    E(VDW )=18.663     E(CDIH)=38.589     E(NOE )=22.902     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1700.420        E(kin)=825.235       temperature=1029.187   |
 | Etotal =875.186    grad(E)=94.769     E(BOND)=301.479    E(ANGL)=403.154    |
 | E(IMPR)=100.710    E(VDW )=19.399     E(CDIH)=27.476     E(NOE )=22.967     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1731.315        E(kin)=829.960       temperature=1035.080   |
 | Etotal =901.355    grad(E)=96.917     E(BOND)=298.580    E(ANGL)=414.240    |
 | E(IMPR)=117.123    E(VDW )=20.299     E(CDIH)=27.706     E(NOE )=23.408     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1724.339        E(kin)=824.851       temperature=1028.708   |
 | Etotal =899.488    grad(E)=104.113    E(BOND)=297.679    E(ANGL)=407.538    |
 | E(IMPR)=129.444    E(VDW )=20.613     E(CDIH)=29.721     E(NOE )=14.494     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1704.466        E(kin)=838.144       temperature=1045.287   |
 | Etotal =866.322    grad(E)=94.769     E(BOND)=270.284    E(ANGL)=419.321    |
 | E(IMPR)=103.241    E(VDW )=19.079     E(CDIH)=28.394     E(NOE )=26.004     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1711.923        E(kin)=767.399       temperature=957.058    |
 | Etotal =944.523    grad(E)=100.379    E(BOND)=341.016    E(ANGL)=437.650    |
 | E(IMPR)=98.165     E(VDW )=18.870     E(CDIH)=29.516     E(NOE )=19.306     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1698.169        E(kin)=795.771       temperature=992.441    |
 | Etotal =902.398    grad(E)=97.387     E(BOND)=289.149    E(ANGL)=423.801    |
 | E(IMPR)=124.937    E(VDW )=19.715     E(CDIH)=32.375     E(NOE )=12.421     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1708.932        E(kin)=817.021       temperature=1018.944   |
 | Etotal =891.911    grad(E)=99.874     E(BOND)=302.606    E(ANGL)=402.653    |
 | E(IMPR)=128.203    E(VDW )=19.824     E(CDIH)=31.712     E(NOE )=6.913      |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1701.043        E(kin)=806.314       temperature=1005.590   |
 | Etotal =894.729    grad(E)=102.419    E(BOND)=335.164    E(ANGL)=391.845    |
 | E(IMPR)=101.957    E(VDW )=17.881     E(CDIH)=34.680     E(NOE )=13.202     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1717.294        E(kin)=818.689       temperature=1021.024   |
 | Etotal =898.605    grad(E)=97.486     E(BOND)=302.340    E(ANGL)=401.954    |
 | E(IMPR)=123.630    E(VDW )=18.981     E(CDIH)=34.186     E(NOE )=17.514     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1727.887        E(kin)=828.918       temperature=1033.780   |
 | Etotal =898.970    grad(E)=102.725    E(BOND)=289.647    E(ANGL)=395.085    |
 | E(IMPR)=142.751    E(VDW )=19.448     E(CDIH)=31.797     E(NOE )=20.241     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1710.780        E(kin)=803.034       temperature=1001.499   |
 | Etotal =907.746    grad(E)=102.521    E(BOND)=284.697    E(ANGL)=424.334    |
 | E(IMPR)=127.370    E(VDW )=19.568     E(CDIH)=33.644     E(NOE )=18.134     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1708.700        E(kin)=760.970       temperature=949.040    |
 | Etotal =947.730    grad(E)=102.743    E(BOND)=321.291    E(ANGL)=435.152    |
 | E(IMPR)=124.509    E(VDW )=18.586     E(CDIH)=27.978     E(NOE )=20.215     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1719.599        E(kin)=851.302       temperature=1061.696   |
 | Etotal =868.298    grad(E)=100.081    E(BOND)=261.628    E(ANGL)=412.637    |
 | E(IMPR)=132.293    E(VDW )=20.071     E(CDIH)=26.418     E(NOE )=15.251     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1723.125        E(kin)=783.582       temperature=977.240    |
 | Etotal =939.543    grad(E)=101.094    E(BOND)=327.712    E(ANGL)=411.253    |
 | E(IMPR)=125.898    E(VDW )=21.911     E(CDIH)=36.337     E(NOE )=16.432     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1716.117        E(kin)=808.827       temperature=1008.725   |
 | Etotal =907.290    grad(E)=98.063     E(BOND)=302.375    E(ANGL)=411.808    |
 | E(IMPR)=120.971    E(VDW )=20.150     E(CDIH)=32.025     E(NOE )=19.962     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1729.971        E(kin)=831.931       temperature=1037.538   |
 | Etotal =898.041    grad(E)=99.613     E(BOND)=280.754    E(ANGL)=428.181    |
 | E(IMPR)=126.503    E(VDW )=20.628     E(CDIH)=26.862     E(NOE )=15.113     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2785.648        E(kin)=848.760       temperature=1058.526   |
 | Etotal =1936.888   grad(E)=108.969    E(BOND)=311.754    E(ANGL)=365.800    |
 | E(IMPR)=114.103    E(VDW )=15.530     E(CDIH)=1117.219   E(NOE )=12.483     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1505.196        E(kin)=745.756       temperature=930.066    |
 | Etotal =759.439    grad(E)=77.432     E(BOND)=200.807    E(ANGL)=332.158    |
 | E(IMPR)=97.229     E(VDW )=13.025     E(CDIH)=54.904     E(NOE )=61.315     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.979017     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1509.672        E(kin)=745.756       temperature=930.066    |
 | Etotal =763.916    grad(E)=77.432     E(BOND)=200.807    E(ANGL)=332.158    |
 | E(IMPR)=97.229     E(VDW )=17.502     E(CDIH)=54.904     E(NOE )=61.315     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1481.571        E(kin)=744.017       temperature=927.897    |
 | Etotal =737.555    grad(E)=78.329     E(BOND)=194.609    E(ANGL)=334.921    |
 | E(IMPR)=86.919     E(VDW )=17.225     E(CDIH)=13.151     E(NOE )=90.729     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03100     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1487.491        E(kin)=744.017       temperature=927.897    |
 | Etotal =743.474    grad(E)=78.331     E(BOND)=194.609    E(ANGL)=334.921    |
 | E(IMPR)=86.919     E(VDW )=23.145     E(CDIH)=13.151     E(NOE )=90.729     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1379.762        E(kin)=696.994       temperature=869.253    |
 | Etotal =682.767    grad(E)=70.539     E(BOND)=185.070    E(ANGL)=307.630    |
 | E(IMPR)=61.063     E(VDW )=17.707     E(CDIH)=44.188     E(NOE )=67.109     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02265     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1385.482        E(kin)=696.994       temperature=869.253    |
 | Etotal =688.488    grad(E)=70.542     E(BOND)=185.070    E(ANGL)=307.630    |
 | E(IMPR)=61.063     E(VDW )=23.428     E(CDIH)=44.188     E(NOE )=67.109     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1348.687        E(kin)=611.183       temperature=762.233    |
 | Etotal =737.504    grad(E)=75.543     E(BOND)=199.233    E(ANGL)=318.965    |
 | E(IMPR)=75.578     E(VDW )=16.509     E(CDIH)=10.593     E(NOE )=116.625    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.952791     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1353.676        E(kin)=611.183       temperature=762.233    |
 | Etotal =742.493    grad(E)=75.546     E(BOND)=199.233    E(ANGL)=318.965    |
 | E(IMPR)=75.578     E(VDW )=21.499     E(CDIH)=10.593     E(NOE )=116.625    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1311.411        E(kin)=608.055       temperature=758.332    |
 | Etotal =703.356    grad(E)=70.419     E(BOND)=182.069    E(ANGL)=326.211    |
 | E(IMPR)=80.163     E(VDW )=28.817     E(CDIH)=22.135     E(NOE )=63.961     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01111     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1320.462        E(kin)=608.055       temperature=758.332    |
 | Etotal =712.408    grad(E)=70.421     E(BOND)=182.069    E(ANGL)=326.211    |
 | E(IMPR)=80.163     E(VDW )=37.868     E(CDIH)=22.135     E(NOE )=63.961     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1186.432        E(kin)=582.753       temperature=726.778    |
 | Etotal =603.679    grad(E)=73.276     E(BOND)=165.952    E(ANGL)=246.049    |
 | E(IMPR)=75.509     E(VDW )=21.548     E(CDIH)=27.335     E(NOE )=67.287     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03825     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1192.548        E(kin)=582.753       temperature=726.778    |
 | Etotal =609.795    grad(E)=73.285     E(BOND)=165.952    E(ANGL)=246.049    |
 | E(IMPR)=75.509     E(VDW )=27.665     E(CDIH)=27.335     E(NOE )=67.287     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1153.115        E(kin)=545.034       temperature=679.736    |
 | Etotal =608.081    grad(E)=72.192     E(BOND)=173.667    E(ANGL)=256.163    |
 | E(IMPR)=61.219     E(VDW )=25.082     E(CDIH)=25.231     E(NOE )=66.718     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04575     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1159.987        E(kin)=545.034       temperature=679.736    |
 | Etotal =614.953    grad(E)=72.210     E(BOND)=173.667    E(ANGL)=256.163    |
 | E(IMPR)=61.219     E(VDW )=31.954     E(CDIH)=25.231     E(NOE )=66.718     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1075.751        E(kin)=488.781       temperature=609.581    |
 | Etotal =586.969    grad(E)=72.113     E(BOND)=168.256    E(ANGL)=253.815    |
 | E(IMPR)=59.084     E(VDW )=22.192     E(CDIH)=23.559     E(NOE )=60.063     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01597     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1081.435        E(kin)=488.781       temperature=609.581    |
 | Etotal =592.653    grad(E)=72.117     E(BOND)=168.256    E(ANGL)=253.815    |
 | E(IMPR)=59.084     E(VDW )=27.876     E(CDIH)=23.559     E(NOE )=60.063     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1000.069        E(kin)=461.907       temperature=576.065    |
 | Etotal =538.162    grad(E)=70.285     E(BOND)=142.345    E(ANGL)=237.373    |
 | E(IMPR)=52.181     E(VDW )=29.532     E(CDIH)=22.609     E(NOE )=54.122     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04739     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1007.177        E(kin)=461.907       temperature=576.065    |
 | Etotal =545.270    grad(E)=70.313     E(BOND)=142.345    E(ANGL)=237.373    |
 | E(IMPR)=52.181     E(VDW )=36.640     E(CDIH)=22.609     E(NOE )=54.122     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=930.084         E(kin)=399.733       temperature=498.525    |
 | Etotal =530.351    grad(E)=68.427     E(BOND)=136.459    E(ANGL)=218.507    |
 | E(IMPR)=73.895     E(VDW )=24.813     E(CDIH)=20.341     E(NOE )=56.336     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997050     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=935.463         E(kin)=399.733       temperature=498.525    |
 | Etotal =535.730    grad(E)=68.455     E(BOND)=136.459    E(ANGL)=218.507    |
 | E(IMPR)=73.895     E(VDW )=30.192     E(CDIH)=20.341     E(NOE )=56.336     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=840.644         E(kin)=357.655       temperature=446.048    |
 | Etotal =482.989    grad(E)=63.869     E(BOND)=125.544    E(ANGL)=207.790    |
 | E(IMPR)=43.543     E(VDW )=30.714     E(CDIH)=14.826     E(NOE )=60.571     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991217     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=846.935         E(kin)=357.655       temperature=446.048    |
 | Etotal =489.279    grad(E)=63.897     E(BOND)=125.544    E(ANGL)=207.790    |
 | E(IMPR)=43.543     E(VDW )=37.005     E(CDIH)=14.826     E(NOE )=60.571     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=776.530         E(kin)=316.579       temperature=394.820    |
 | Etotal =459.950    grad(E)=63.630     E(BOND)=120.531    E(ANGL)=182.695    |
 | E(IMPR)=48.413     E(VDW )=32.549     E(CDIH)=21.832     E(NOE )=53.930     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987051     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=783.559         E(kin)=316.579       temperature=394.820    |
 | Etotal =466.980    grad(E)=63.629     E(BOND)=120.531    E(ANGL)=182.695    |
 | E(IMPR)=48.413     E(VDW )=39.578     E(CDIH)=21.832     E(NOE )=53.930     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=676.956         E(kin)=277.430       temperature=345.995    |
 | Etotal =399.526    grad(E)=57.707     E(BOND)=97.541     E(ANGL)=166.925    |
 | E(IMPR)=47.377     E(VDW )=23.093     E(CDIH)=17.763     E(NOE )=46.828     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988558     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=680.011         E(kin)=277.430       temperature=345.995    |
 | Etotal =402.581    grad(E)=57.737     E(BOND)=97.541     E(ANGL)=166.925    |
 | E(IMPR)=47.377     E(VDW )=26.148     E(CDIH)=17.763     E(NOE )=46.828     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=607.827         E(kin)=230.873       temperature=287.932    |
 | Etotal =376.954    grad(E)=55.205     E(BOND)=96.079     E(ANGL)=150.699    |
 | E(IMPR)=36.581     E(VDW )=27.623     E(CDIH)=19.651     E(NOE )=46.320     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.959773     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=610.900         E(kin)=230.873       temperature=287.932    |
 | Etotal =380.028    grad(E)=55.202     E(BOND)=96.079     E(ANGL)=150.699    |
 | E(IMPR)=36.581     E(VDW )=30.697     E(CDIH)=19.651     E(NOE )=46.320     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=522.193         E(kin)=204.357       temperature=254.863    |
 | Etotal =317.836    grad(E)=47.171     E(BOND)=82.871     E(ANGL)=116.644    |
 | E(IMPR)=29.208     E(VDW )=21.299     E(CDIH)=15.316     E(NOE )=52.498     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01945     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=524.249         E(kin)=204.357       temperature=254.863    |
 | Etotal =319.892    grad(E)=47.215     E(BOND)=82.871     E(ANGL)=116.644    |
 | E(IMPR)=29.208     E(VDW )=23.356     E(CDIH)=15.316     E(NOE )=52.498     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=428.707         E(kin)=154.231       temperature=192.349    |
 | Etotal =274.475    grad(E)=44.954     E(BOND)=62.871     E(ANGL)=104.309    |
 | E(IMPR)=22.991     E(VDW )=9.679      E(CDIH)=16.955     E(NOE )=57.670     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.961744     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=427.694         E(kin)=154.231       temperature=192.349    |
 | Etotal =273.462    grad(E)=44.972     E(BOND)=62.871     E(ANGL)=104.309    |
 | E(IMPR)=22.991     E(VDW )=8.666      E(CDIH)=16.955     E(NOE )=57.670     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=347.770         E(kin)=118.261       temperature=147.489    |
 | Etotal =229.509    grad(E)=40.480     E(BOND)=48.286     E(ANGL)=80.904     |
 | E(IMPR)=23.454     E(VDW )=7.376      E(CDIH)=13.557     E(NOE )=55.931     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983259     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=346.583         E(kin)=118.261       temperature=147.489    |
 | Etotal =228.322    grad(E)=40.491     E(BOND)=48.286     E(ANGL)=80.904     |
 | E(IMPR)=23.454     E(VDW )=6.190      E(CDIH)=13.557     E(NOE )=55.931     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=261.665         E(kin)=84.280        temperature=105.110    |
 | Etotal =177.385    grad(E)=31.174     E(BOND)=35.114     E(ANGL)=53.113     |
 | E(IMPR)=14.109     E(VDW )=5.619      E(CDIH)=10.909     E(NOE )=58.521     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05110     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =127.899    grad(E)=3.338      E(BOND)=6.833      E(ANGL)=20.240     |
 | E(IMPR)=4.484      E(VDW )=26.059     E(CDIH)=10.968     E(NOE )=59.315     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.946    grad(E)=3.044      E(BOND)=5.240      E(ANGL)=20.983     |
 | E(IMPR)=3.628      E(VDW )=21.594     E(CDIH)=11.075     E(NOE )=60.424     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.551    grad(E)=1.475      E(BOND)=4.198      E(ANGL)=20.716     |
 | E(IMPR)=3.362      E(VDW )=19.635     E(CDIH)=11.351     E(NOE )=61.289     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.862    grad(E)=1.169      E(BOND)=4.174      E(ANGL)=20.191     |
 | E(IMPR)=3.206      E(VDW )=18.607     E(CDIH)=11.085     E(NOE )=61.599     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.542    grad(E)=1.437      E(BOND)=3.998      E(ANGL)=19.543     |
 | E(IMPR)=3.169      E(VDW )=18.298     E(CDIH)=10.356     E(NOE )=62.179     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.458    grad(E)=1.010      E(BOND)=4.108      E(ANGL)=18.734     |
 | E(IMPR)=3.147      E(VDW )=18.013     E(CDIH)=10.172     E(NOE )=62.283     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.957    grad(E)=0.807      E(BOND)=3.984      E(ANGL)=18.653     |
 | E(IMPR)=3.097      E(VDW )=17.826     E(CDIH)=9.982      E(NOE )=62.415     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.499    grad(E)=0.722      E(BOND)=3.786      E(ANGL)=18.699     |
 | E(IMPR)=3.065      E(VDW )=17.406     E(CDIH)=10.017     E(NOE )=62.526     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.182    grad(E)=0.589      E(BOND)=3.630      E(ANGL)=18.914     |
 | E(IMPR)=3.154      E(VDW )=17.021     E(CDIH)=9.937      E(NOE )=62.525     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.838    grad(E)=0.426      E(BOND)=3.777      E(ANGL)=19.004     |
 | E(IMPR)=3.168      E(VDW )=16.846     E(CDIH)=9.766      E(NOE )=62.277     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.538    grad(E)=0.535      E(BOND)=3.898      E(ANGL)=18.968     |
 | E(IMPR)=3.195      E(VDW )=16.896     E(CDIH)=9.991      E(NOE )=61.590     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.268    grad(E)=0.345      E(BOND)=3.885      E(ANGL)=18.830     |
 | E(IMPR)=3.259      E(VDW )=16.857     E(CDIH)=10.339     E(NOE )=61.098     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.045    grad(E)=0.507      E(BOND)=3.843      E(ANGL)=18.625     |
 | E(IMPR)=3.227      E(VDW )=17.082     E(CDIH)=10.379     E(NOE )=60.889     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.833    grad(E)=0.468      E(BOND)=3.656      E(ANGL)=18.707     |
 | E(IMPR)=3.248      E(VDW )=16.994     E(CDIH)=10.438     E(NOE )=60.790     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.622    grad(E)=0.393      E(BOND)=3.705      E(ANGL)=18.766     |
 | E(IMPR)=3.219      E(VDW )=16.954     E(CDIH)=10.476     E(NOE )=60.501     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.454    grad(E)=0.475      E(BOND)=3.790      E(ANGL)=18.786     |
 | E(IMPR)=3.309      E(VDW )=16.858     E(CDIH)=10.810     E(NOE )=59.901     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.323    grad(E)=0.414      E(BOND)=3.772      E(ANGL)=18.617     |
 | E(IMPR)=3.317      E(VDW )=17.029     E(CDIH)=10.988     E(NOE )=59.601     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.180    grad(E)=0.459      E(BOND)=3.830      E(ANGL)=18.554     |
 | E(IMPR)=3.314      E(VDW )=17.126     E(CDIH)=10.966     E(NOE )=59.391     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.055    grad(E)=0.358      E(BOND)=3.910      E(ANGL)=18.631     |
 | E(IMPR)=3.275      E(VDW )=16.962     E(CDIH)=10.825     E(NOE )=59.451     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.962    grad(E)=0.386      E(BOND)=3.845      E(ANGL)=18.631     |
 | E(IMPR)=3.276      E(VDW )=16.811     E(CDIH)=10.770     E(NOE )=59.630     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.878    grad(E)=0.300      E(BOND)=3.743      E(ANGL)=18.555     |
 | E(IMPR)=3.257      E(VDW )=16.823     E(CDIH)=10.794     E(NOE )=59.705     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.786    grad(E)=0.308      E(BOND)=3.724      E(ANGL)=18.311     |
 | E(IMPR)=3.213      E(VDW )=16.834     E(CDIH)=10.756     E(NOE )=59.947     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.701    grad(E)=0.294      E(BOND)=3.698      E(ANGL)=18.200     |
 | E(IMPR)=3.156      E(VDW )=16.866     E(CDIH)=10.660     E(NOE )=60.121     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.608    grad(E)=0.373      E(BOND)=3.723      E(ANGL)=18.255     |
 | E(IMPR)=3.183      E(VDW )=16.676     E(CDIH)=10.592     E(NOE )=60.180     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.524    grad(E)=0.364      E(BOND)=3.764      E(ANGL)=18.361     |
 | E(IMPR)=3.172      E(VDW )=16.613     E(CDIH)=10.565     E(NOE )=60.050     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.416    grad(E)=0.464      E(BOND)=3.715      E(ANGL)=18.382     |
 | E(IMPR)=3.183      E(VDW )=16.630     E(CDIH)=10.554     E(NOE )=59.952     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.266    grad(E)=0.461      E(BOND)=3.687      E(ANGL)=18.357     |
 | E(IMPR)=3.168      E(VDW )=16.548     E(CDIH)=10.675     E(NOE )=59.831     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.127    grad(E)=0.290      E(BOND)=3.660      E(ANGL)=18.393     |
 | E(IMPR)=3.201      E(VDW )=16.374     E(CDIH)=10.717     E(NOE )=59.782     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.980    grad(E)=0.426      E(BOND)=3.689      E(ANGL)=18.436     |
 | E(IMPR)=3.205      E(VDW )=16.169     E(CDIH)=10.661     E(NOE )=59.821     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.839    grad(E)=0.447      E(BOND)=3.710      E(ANGL)=18.552     |
 | E(IMPR)=3.174      E(VDW )=16.122     E(CDIH)=10.610     E(NOE )=59.671     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.648    grad(E)=0.465      E(BOND)=3.686      E(ANGL)=18.422     |
 | E(IMPR)=3.191      E(VDW )=16.204     E(CDIH)=10.660     E(NOE )=59.485     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.485    grad(E)=0.459      E(BOND)=3.616      E(ANGL)=18.354     |
 | E(IMPR)=3.202      E(VDW )=16.244     E(CDIH)=10.701     E(NOE )=59.369     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.325    grad(E)=0.406      E(BOND)=3.596      E(ANGL)=18.329     |
 | E(IMPR)=3.210      E(VDW )=16.342     E(CDIH)=10.725     E(NOE )=59.124     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.172    grad(E)=0.297      E(BOND)=3.717      E(ANGL)=18.381     |
 | E(IMPR)=3.206      E(VDW )=16.309     E(CDIH)=10.733     E(NOE )=58.826     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.037    grad(E)=0.393      E(BOND)=3.735      E(ANGL)=18.225     |
 | E(IMPR)=3.197      E(VDW )=16.419     E(CDIH)=10.777     E(NOE )=58.684     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.906    grad(E)=0.380      E(BOND)=3.731      E(ANGL)=18.105     |
 | E(IMPR)=3.163      E(VDW )=16.316     E(CDIH)=11.016     E(NOE )=58.575     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.830    grad(E)=0.288      E(BOND)=3.664      E(ANGL)=18.020     |
 | E(IMPR)=3.196      E(VDW )=16.283     E(CDIH)=11.177     E(NOE )=58.490     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.778    grad(E)=0.183      E(BOND)=3.667      E(ANGL)=18.067     |
 | E(IMPR)=3.158      E(VDW )=16.197     E(CDIH)=11.140     E(NOE )=58.549     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.740    grad(E)=0.190      E(BOND)=3.645      E(ANGL)=18.063     |
 | E(IMPR)=3.171      E(VDW )=16.194     E(CDIH)=11.098     E(NOE )=58.569     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.702    grad(E)=0.199      E(BOND)=3.649      E(ANGL)=18.047     |
 | E(IMPR)=3.141      E(VDW )=16.209     E(CDIH)=11.077     E(NOE )=58.580     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.118 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.118  E(NOE)=  43.418

 NOEPRI: RMS diff. =   0.086,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.086,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.856154E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.336  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.729
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.991  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.771
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.752
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.75235     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.366269E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.489
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.488770     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.380
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.379752     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_65.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_65.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    66.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.148810525E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.06456      0.08017     -0.01288
         ang. mom. [amu A/ps]  :  13663.38613  -9402.03240 -57708.98986
         kin. ener. [Kcal/mol] :      0.34590
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1581.780        E(kin)=802.251       temperature=1000.524   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1931.866        E(kin)=759.155       temperature=946.776    |
 | Etotal =1172.711   grad(E)=61.319     E(BOND)=234.883    E(ANGL)=395.637    |
 | E(IMPR)=95.580     E(VDW )=11.537     E(CDIH)=143.047    E(NOE )=292.026    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1855.438        E(kin)=796.445       temperature=993.282    |
 | Etotal =1058.993   grad(E)=58.092     E(BOND)=211.282    E(ANGL)=341.662    |
 | E(IMPR)=112.722    E(VDW )=12.448     E(CDIH)=104.840    E(NOE )=276.039    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1895.613        E(kin)=811.911       temperature=1012.571   |
 | Etotal =1083.701   grad(E)=60.126     E(BOND)=211.345    E(ANGL)=454.866    |
 | E(IMPR)=109.915    E(VDW )=15.304     E(CDIH)=91.650     E(NOE )=200.623    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1791.092        E(kin)=800.735       temperature=998.632    |
 | Etotal =990.358    grad(E)=59.200     E(BOND)=213.982    E(ANGL)=383.267    |
 | E(IMPR)=112.892    E(VDW )=15.962     E(CDIH)=86.072     E(NOE )=178.183    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1781.259        E(kin)=797.326       temperature=994.381    |
 | Etotal =983.933    grad(E)=55.439     E(BOND)=225.611    E(ANGL)=358.798    |
 | E(IMPR)=105.388    E(VDW )=15.179     E(CDIH)=97.667     E(NOE )=181.290    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1728.997        E(kin)=800.810       temperature=998.726    |
 | Etotal =928.187    grad(E)=55.118     E(BOND)=195.369    E(ANGL)=341.467    |
 | E(IMPR)=102.552    E(VDW )=20.383     E(CDIH)=89.456     E(NOE )=178.960    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1714.065        E(kin)=773.173       temperature=964.259    |
 | Etotal =940.892    grad(E)=57.482     E(BOND)=211.440    E(ANGL)=407.588    |
 | E(IMPR)=76.741     E(VDW )=22.594     E(CDIH)=101.782    E(NOE )=120.746    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1756.512        E(kin)=840.464       temperature=1048.181   |
 | Etotal =916.048    grad(E)=57.393     E(BOND)=216.773    E(ANGL)=337.468    |
 | E(IMPR)=99.870     E(VDW )=20.555     E(CDIH)=108.207    E(NOE )=133.175    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1708.560        E(kin)=801.166       temperature=999.170    |
 | Etotal =907.395    grad(E)=55.383     E(BOND)=196.022    E(ANGL)=364.459    |
 | E(IMPR)=110.412    E(VDW )=19.977     E(CDIH)=96.212     E(NOE )=120.313    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1596.849        E(kin)=827.899       temperature=1032.510   |
 | Etotal =768.949    grad(E)=54.451     E(BOND)=192.614    E(ANGL)=341.180    |
 | E(IMPR)=80.884     E(VDW )=16.435     E(CDIH)=74.626     E(NOE )=63.211     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1502.989        E(kin)=831.040       temperature=1036.427   |
 | Etotal =671.949    grad(E)=49.551     E(BOND)=162.335    E(ANGL)=304.268    |
 | E(IMPR)=86.332     E(VDW )=15.065     E(CDIH)=34.838     E(NOE )=69.111     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1507.093        E(kin)=817.999       temperature=1020.163   |
 | Etotal =689.094    grad(E)=54.106     E(BOND)=198.193    E(ANGL)=313.029    |
 | E(IMPR)=69.830     E(VDW )=16.822     E(CDIH)=33.906     E(NOE )=57.315     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1478.721        E(kin)=794.522       temperature=990.884    |
 | Etotal =684.199    grad(E)=51.969     E(BOND)=182.282    E(ANGL)=340.781    |
 | E(IMPR)=76.102     E(VDW )=19.128     E(CDIH)=37.154     E(NOE )=28.753     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1491.849        E(kin)=777.854       temperature=970.097    |
 | Etotal =713.995    grad(E)=53.892     E(BOND)=213.716    E(ANGL)=323.922    |
 | E(IMPR)=74.517     E(VDW )=27.432     E(CDIH)=43.455     E(NOE )=30.953     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1540.490        E(kin)=774.115       temperature=965.433    |
 | Etotal =766.376    grad(E)=53.420     E(BOND)=181.696    E(ANGL)=331.919    |
 | E(IMPR)=107.764    E(VDW )=27.651     E(CDIH)=71.614     E(NOE )=45.731     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1531.364        E(kin)=830.576       temperature=1035.848   |
 | Etotal =700.788    grad(E)=52.504     E(BOND)=166.221    E(ANGL)=320.183    |
 | E(IMPR)=70.122     E(VDW )=25.712     E(CDIH)=53.871     E(NOE )=64.679     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1505.522        E(kin)=779.482       temperature=972.127    |
 | Etotal =726.040    grad(E)=54.719     E(BOND)=211.974    E(ANGL)=337.884    |
 | E(IMPR)=78.861     E(VDW )=24.735     E(CDIH)=44.772     E(NOE )=27.814     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1536.397        E(kin)=825.387       temperature=1029.377   |
 | Etotal =711.010    grad(E)=52.167     E(BOND)=170.324    E(ANGL)=338.573    |
 | E(IMPR)=99.153     E(VDW )=23.769     E(CDIH)=57.123     E(NOE )=22.069     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1526.631        E(kin)=838.079       temperature=1045.205   |
 | Etotal =688.553    grad(E)=52.481     E(BOND)=178.268    E(ANGL)=324.328    |
 | E(IMPR)=67.238     E(VDW )=20.116     E(CDIH)=73.126     E(NOE )=25.478     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1532.957        E(kin)=814.328       temperature=1015.585   |
 | Etotal =718.629    grad(E)=53.327     E(BOND)=225.791    E(ANGL)=310.530    |
 | E(IMPR)=66.040     E(VDW )=17.922     E(CDIH)=69.789     E(NOE )=28.557     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1536.823        E(kin)=780.645       temperature=973.578    |
 | Etotal =756.177    grad(E)=54.754     E(BOND)=189.699    E(ANGL)=362.660    |
 | E(IMPR)=88.181     E(VDW )=19.207     E(CDIH)=70.432     E(NOE )=25.999     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1517.335        E(kin)=792.712       temperature=988.626    |
 | Etotal =724.623    grad(E)=52.404     E(BOND)=167.636    E(ANGL)=348.028    |
 | E(IMPR)=102.664    E(VDW )=19.495     E(CDIH)=67.323     E(NOE )=19.477     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1565.896        E(kin)=793.232       temperature=989.275    |
 | Etotal =772.664    grad(E)=55.961     E(BOND)=186.029    E(ANGL)=374.279    |
 | E(IMPR)=87.397     E(VDW )=23.053     E(CDIH)=58.794     E(NOE )=43.112     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1589.315        E(kin)=761.708       temperature=949.960    |
 | Etotal =827.607    grad(E)=56.373     E(BOND)=195.245    E(ANGL)=406.172    |
 | E(IMPR)=103.950    E(VDW )=23.105     E(CDIH)=79.608     E(NOE )=19.527     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1562.866        E(kin)=801.565       temperature=999.667    |
 | Etotal =761.302    grad(E)=56.390     E(BOND)=216.053    E(ANGL)=343.664    |
 | E(IMPR)=73.974     E(VDW )=25.833     E(CDIH)=87.532     E(NOE )=14.245     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1628.615        E(kin)=793.784       temperature=989.964    |
 | Etotal =834.830    grad(E)=57.541     E(BOND)=230.354    E(ANGL)=351.901    |
 | E(IMPR)=111.639    E(VDW )=26.431     E(CDIH)=97.000     E(NOE )=17.505     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1608.004        E(kin)=851.378       temperature=1061.792   |
 | Etotal =756.626    grad(E)=55.743     E(BOND)=211.645    E(ANGL)=318.326    |
 | E(IMPR)=78.820     E(VDW )=26.337     E(CDIH)=95.275     E(NOE )=26.222     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1590.002        E(kin)=786.960       temperature=981.453    |
 | Etotal =803.042    grad(E)=57.158     E(BOND)=207.887    E(ANGL)=361.779    |
 | E(IMPR)=95.059     E(VDW )=24.077     E(CDIH)=98.941     E(NOE )=15.299     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1615.413        E(kin)=844.399       temperature=1053.088   |
 | Etotal =771.013    grad(E)=54.679     E(BOND)=215.888    E(ANGL)=335.774    |
 | E(IMPR)=96.451     E(VDW )=23.544     E(CDIH)=84.950     E(NOE )=14.406     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1557.554        E(kin)=784.765       temperature=978.716    |
 | Etotal =772.789    grad(E)=55.506     E(BOND)=202.458    E(ANGL)=396.737    |
 | E(IMPR)=60.518     E(VDW )=24.732     E(CDIH)=76.253     E(NOE )=12.092     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1583.859        E(kin)=799.576       temperature=997.187    |
 | Etotal =784.283    grad(E)=58.279     E(BOND)=244.786    E(ANGL)=325.321    |
 | E(IMPR)=84.194     E(VDW )=26.342     E(CDIH)=78.185     E(NOE )=25.455     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1625.497        E(kin)=780.657       temperature=973.592    |
 | Etotal =844.839    grad(E)=61.324     E(BOND)=217.494    E(ANGL)=423.725    |
 | E(IMPR)=89.859     E(VDW )=24.225     E(CDIH)=68.763     E(NOE )=20.773     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1570.817        E(kin)=798.038       temperature=995.268    |
 | Etotal =772.780    grad(E)=55.021     E(BOND)=200.604    E(ANGL)=375.597    |
 | E(IMPR)=103.320    E(VDW )=24.864     E(CDIH)=51.655     E(NOE )=16.741     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1576.680        E(kin)=797.598       temperature=994.720    |
 | Etotal =779.082    grad(E)=56.312     E(BOND)=195.564    E(ANGL)=396.963    |
 | E(IMPR)=92.280     E(VDW )=27.831     E(CDIH)=52.497     E(NOE )=13.947     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1588.355        E(kin)=829.663       temperature=1034.710   |
 | Etotal =758.692    grad(E)=55.230     E(BOND)=211.432    E(ANGL)=349.200    |
 | E(IMPR)=92.607     E(VDW )=24.557     E(CDIH)=62.395     E(NOE )=18.501     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1544.199        E(kin)=778.861       temperature=971.352    |
 | Etotal =765.339    grad(E)=57.747     E(BOND)=204.742    E(ANGL)=360.435    |
 | E(IMPR)=89.275     E(VDW )=22.044     E(CDIH)=57.064     E(NOE )=31.779     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1568.930        E(kin)=791.666       temperature=987.322    |
 | Etotal =777.265    grad(E)=55.623     E(BOND)=206.226    E(ANGL)=365.493    |
 | E(IMPR)=97.420     E(VDW )=22.588     E(CDIH)=57.420     E(NOE )=28.117     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1604.105        E(kin)=793.954       temperature=990.175    |
 | Etotal =810.151    grad(E)=57.989     E(BOND)=227.979    E(ANGL)=364.085    |
 | E(IMPR)=91.555     E(VDW )=23.596     E(CDIH)=62.967     E(NOE )=39.968     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1666.428        E(kin)=811.536       temperature=1012.102   |
 | Etotal =854.892    grad(E)=57.662     E(BOND)=200.846    E(ANGL)=448.597    |
 | E(IMPR)=80.087     E(VDW )=26.347     E(CDIH)=65.116     E(NOE )=33.900     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1637.639        E(kin)=784.925       temperature=978.915    |
 | Etotal =852.714    grad(E)=59.621     E(BOND)=218.297    E(ANGL)=402.285    |
 | E(IMPR)=95.092     E(VDW )=26.302     E(CDIH)=65.858     E(NOE )=44.879     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1614.638        E(kin)=775.334       temperature=966.954    |
 | Etotal =839.303    grad(E)=59.841     E(BOND)=235.644    E(ANGL)=383.890    |
 | E(IMPR)=108.631    E(VDW )=26.428     E(CDIH)=58.100     E(NOE )=26.611     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1587.302        E(kin)=807.582       temperature=1007.172   |
 | Etotal =779.719    grad(E)=59.050     E(BOND)=217.540    E(ANGL)=367.909    |
 | E(IMPR)=76.791     E(VDW )=28.365     E(CDIH)=59.440     E(NOE )=29.674     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1562.051        E(kin)=814.037       temperature=1015.221   |
 | Etotal =748.014    grad(E)=57.029     E(BOND)=206.276    E(ANGL)=380.512    |
 | E(IMPR)=64.909     E(VDW )=27.788     E(CDIH)=51.417     E(NOE )=17.113     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1562.563        E(kin)=815.998       temperature=1017.667   |
 | Etotal =746.565    grad(E)=59.567     E(BOND)=204.363    E(ANGL)=372.425    |
 | E(IMPR)=77.805     E(VDW )=26.268     E(CDIH)=44.961     E(NOE )=20.744     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1557.153        E(kin)=797.712       temperature=994.862    |
 | Etotal =759.441    grad(E)=55.447     E(BOND)=199.623    E(ANGL)=387.108    |
 | E(IMPR)=76.143     E(VDW )=23.653     E(CDIH)=54.373     E(NOE )=18.541     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1551.749        E(kin)=825.138       temperature=1029.066   |
 | Etotal =726.611    grad(E)=54.484     E(BOND)=187.330    E(ANGL)=360.311    |
 | E(IMPR)=76.041     E(VDW )=25.492     E(CDIH)=62.635     E(NOE )=14.803     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1608.201        E(kin)=818.629       temperature=1020.949   |
 | Etotal =789.572    grad(E)=60.458     E(BOND)=241.291    E(ANGL)=352.833    |
 | E(IMPR)=78.150     E(VDW )=27.175     E(CDIH)=69.883     E(NOE )=20.239     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1559.339        E(kin)=806.563       temperature=1005.901   |
 | Etotal =752.776    grad(E)=57.409     E(BOND)=218.320    E(ANGL)=362.723    |
 | E(IMPR)=59.920     E(VDW )=29.173     E(CDIH)=60.919     E(NOE )=21.721     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1601.635        E(kin)=790.941       temperature=986.418    |
 | Etotal =810.694    grad(E)=60.928     E(BOND)=248.229    E(ANGL)=385.102    |
 | E(IMPR)=57.855     E(VDW )=30.240     E(CDIH)=59.892     E(NOE )=29.376     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1645.063        E(kin)=793.399       temperature=989.483    |
 | Etotal =851.664    grad(E)=60.385     E(BOND)=237.751    E(ANGL)=414.333    |
 | E(IMPR)=81.156     E(VDW )=32.188     E(CDIH)=55.913     E(NOE )=30.324     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1581.847        E(kin)=820.091       temperature=1022.772   |
 | Etotal =761.756    grad(E)=55.350     E(BOND)=199.451    E(ANGL)=387.854    |
 | E(IMPR)=74.520     E(VDW )=33.396     E(CDIH)=56.663     E(NOE )=9.873      |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1568.708        E(kin)=781.991       temperature=975.255    |
 | Etotal =786.718    grad(E)=58.237     E(BOND)=227.644    E(ANGL)=371.523    |
 | E(IMPR)=86.286     E(VDW )=33.610     E(CDIH)=56.566     E(NOE )=11.088     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1594.905        E(kin)=768.512       temperature=958.446    |
 | Etotal =826.392    grad(E)=58.620     E(BOND)=256.577    E(ANGL)=362.088    |
 | E(IMPR)=86.305     E(VDW )=36.231     E(CDIH)=70.169     E(NOE )=15.023     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1588.673        E(kin)=772.145       temperature=962.977    |
 | Etotal =816.528    grad(E)=59.895     E(BOND)=253.594    E(ANGL)=366.635    |
 | E(IMPR)=92.409     E(VDW )=37.272     E(CDIH)=48.525     E(NOE )=18.095     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1568.775        E(kin)=757.125       temperature=944.245    |
 | Etotal =811.650    grad(E)=60.168     E(BOND)=235.901    E(ANGL)=379.653    |
 | E(IMPR)=90.701     E(VDW )=38.899     E(CDIH)=36.206     E(NOE )=30.289     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1580.746        E(kin)=799.046       temperature=996.526    |
 | Etotal =781.700    grad(E)=57.695     E(BOND)=227.975    E(ANGL)=365.706    |
 | E(IMPR)=98.987     E(VDW )=38.092     E(CDIH)=40.986     E(NOE )=9.955      |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1592.528        E(kin)=785.364       temperature=979.463    |
 | Etotal =807.163    grad(E)=59.769     E(BOND)=228.278    E(ANGL)=395.729    |
 | E(IMPR)=89.110     E(VDW )=37.453     E(CDIH)=42.639     E(NOE )=13.955     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1590.611        E(kin)=811.292       temperature=1011.798   |
 | Etotal =779.319    grad(E)=58.159     E(BOND)=238.674    E(ANGL)=355.121    |
 | E(IMPR)=97.981     E(VDW )=37.365     E(CDIH)=30.716     E(NOE )=19.462     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1585.950        E(kin)=787.039       temperature=981.551    |
 | Etotal =798.912    grad(E)=62.136     E(BOND)=219.500    E(ANGL)=404.553    |
 | E(IMPR)=85.879     E(VDW )=33.554     E(CDIH)=34.652     E(NOE )=20.774     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1612.292        E(kin)=825.866       temperature=1029.974   |
 | Etotal =786.426    grad(E)=58.072     E(BOND)=215.765    E(ANGL)=376.425    |
 | E(IMPR)=97.771     E(VDW )=30.367     E(CDIH)=40.377     E(NOE )=25.722     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1594.619        E(kin)=796.354       temperature=993.169    |
 | Etotal =798.265    grad(E)=59.882     E(BOND)=198.662    E(ANGL)=415.642    |
 | E(IMPR)=89.084     E(VDW )=30.357     E(CDIH)=40.632     E(NOE )=23.888     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1632.178        E(kin)=835.069       temperature=1041.452   |
 | Etotal =797.109    grad(E)=57.641     E(BOND)=225.607    E(ANGL)=377.450    |
 | E(IMPR)=81.300     E(VDW )=30.787     E(CDIH)=52.862     E(NOE )=29.103     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1585.494        E(kin)=825.041       temperature=1028.945   |
 | Etotal =760.453    grad(E)=56.546     E(BOND)=199.451    E(ANGL)=372.187    |
 | E(IMPR)=95.509     E(VDW )=30.707     E(CDIH)=41.361     E(NOE )=21.238     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1567.670        E(kin)=815.006       temperature=1016.430   |
 | Etotal =752.664    grad(E)=61.345     E(BOND)=219.146    E(ANGL)=359.951    |
 | E(IMPR)=79.838     E(VDW )=31.549     E(CDIH)=40.541     E(NOE )=21.639     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1599.800        E(kin)=828.687       temperature=1033.492   |
 | Etotal =771.113    grad(E)=59.639     E(BOND)=221.165    E(ANGL)=372.248    |
 | E(IMPR)=78.181     E(VDW )=31.449     E(CDIH)=50.169     E(NOE )=17.901     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1586.021        E(kin)=799.860       temperature=997.541    |
 | Etotal =786.161    grad(E)=62.607     E(BOND)=211.081    E(ANGL)=387.271    |
 | E(IMPR)=94.198     E(VDW )=28.823     E(CDIH)=44.987     E(NOE )=19.801     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1566.129        E(kin)=786.122       temperature=980.407    |
 | Etotal =780.007    grad(E)=62.902     E(BOND)=243.710    E(ANGL)=362.641    |
 | E(IMPR)=80.414     E(VDW )=26.029     E(CDIH)=38.370     E(NOE )=28.843     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1542.140        E(kin)=788.668       temperature=983.583    |
 | Etotal =753.472    grad(E)=60.639     E(BOND)=232.482    E(ANGL)=358.285    |
 | E(IMPR)=75.571     E(VDW )=24.588     E(CDIH)=42.212     E(NOE )=20.334     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1565.962        E(kin)=793.522       temperature=989.637    |
 | Etotal =772.440    grad(E)=63.847     E(BOND)=250.617    E(ANGL)=352.029    |
 | E(IMPR)=74.254     E(VDW )=24.271     E(CDIH)=44.136     E(NOE )=27.133     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1569.587        E(kin)=807.145       temperature=1006.626   |
 | Etotal =762.443    grad(E)=61.094     E(BOND)=245.155    E(ANGL)=352.657    |
 | E(IMPR)=74.995     E(VDW )=22.120     E(CDIH)=41.686     E(NOE )=25.829     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1553.712        E(kin)=787.259       temperature=981.826    |
 | Etotal =766.452    grad(E)=60.821     E(BOND)=241.052    E(ANGL)=369.527    |
 | E(IMPR)=63.866     E(VDW )=23.574     E(CDIH)=48.525     E(NOE )=19.908     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1575.762        E(kin)=850.845       temperature=1061.126   |
 | Etotal =724.917    grad(E)=58.660     E(BOND)=208.686    E(ANGL)=353.532    |
 | E(IMPR)=77.901     E(VDW )=25.863     E(CDIH)=40.138     E(NOE )=18.797     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1580.632        E(kin)=776.921       temperature=968.932    |
 | Etotal =803.711    grad(E)=61.766     E(BOND)=245.706    E(ANGL)=369.660    |
 | E(IMPR)=111.827    E(VDW )=24.796     E(CDIH)=32.584     E(NOE )=19.140     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1605.475        E(kin)=807.262       temperature=1006.773   |
 | Etotal =798.213    grad(E)=62.300     E(BOND)=240.125    E(ANGL)=394.737    |
 | E(IMPR)=67.685     E(VDW )=24.706     E(CDIH)=34.870     E(NOE )=36.090     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1588.440        E(kin)=796.847       temperature=993.784    |
 | Etotal =791.593    grad(E)=63.202     E(BOND)=258.051    E(ANGL)=362.858    |
 | E(IMPR)=66.074     E(VDW )=26.454     E(CDIH)=45.192     E(NOE )=32.965     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1589.329        E(kin)=799.100       temperature=996.593    |
 | Etotal =790.229    grad(E)=62.281     E(BOND)=264.086    E(ANGL)=346.093    |
 | E(IMPR)=93.073     E(VDW )=27.288     E(CDIH)=33.202     E(NOE )=26.487     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1583.361        E(kin)=786.774       temperature=981.222    |
 | Etotal =796.586    grad(E)=62.808     E(BOND)=239.968    E(ANGL)=416.710    |
 | E(IMPR)=67.592     E(VDW )=27.103     E(CDIH)=37.788     E(NOE )=7.425      |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1606.805        E(kin)=839.245       temperature=1046.660   |
 | Etotal =767.560    grad(E)=61.051     E(BOND)=221.530    E(ANGL)=391.741    |
 | E(IMPR)=73.426     E(VDW )=25.106     E(CDIH)=38.425     E(NOE )=17.332     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1577.843        E(kin)=802.462       temperature=1000.787   |
 | Etotal =775.380    grad(E)=61.504     E(BOND)=252.881    E(ANGL)=345.499    |
 | E(IMPR)=104.301    E(VDW )=24.908     E(CDIH)=32.789     E(NOE )=15.003     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1581.112        E(kin)=791.419       temperature=987.015    |
 | Etotal =789.693    grad(E)=66.085     E(BOND)=244.746    E(ANGL)=393.461    |
 | E(IMPR)=75.808     E(VDW )=26.032     E(CDIH)=29.260     E(NOE )=20.386     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1595.425        E(kin)=809.014       temperature=1008.958   |
 | Etotal =786.411    grad(E)=64.851     E(BOND)=253.959    E(ANGL)=377.416    |
 | E(IMPR)=71.732     E(VDW )=28.025     E(CDIH)=38.317     E(NOE )=16.963     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1594.115        E(kin)=804.257       temperature=1003.025   |
 | Etotal =789.858    grad(E)=65.465     E(BOND)=256.032    E(ANGL)=379.756    |
 | E(IMPR)=65.251     E(VDW )=27.942     E(CDIH)=43.308     E(NOE )=17.568     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1596.408        E(kin)=802.274       temperature=1000.552   |
 | Etotal =794.133    grad(E)=61.937     E(BOND)=245.831    E(ANGL)=375.225    |
 | E(IMPR)=78.523     E(VDW )=26.945     E(CDIH)=41.056     E(NOE )=26.553     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1666.878        E(kin)=800.800       temperature=998.714    |
 | Etotal =866.078    grad(E)=67.637     E(BOND)=248.923    E(ANGL)=419.677    |
 | E(IMPR)=103.910    E(VDW )=28.594     E(CDIH)=41.702     E(NOE )=23.274     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1632.488        E(kin)=782.968       temperature=976.475    |
 | Etotal =849.520    grad(E)=64.529     E(BOND)=259.258    E(ANGL)=410.236    |
 | E(IMPR)=91.611     E(VDW )=30.824     E(CDIH)=42.287     E(NOE )=15.304     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1613.374        E(kin)=820.287       temperature=1023.017   |
 | Etotal =793.086    grad(E)=63.120     E(BOND)=235.575    E(ANGL)=379.512    |
 | E(IMPR)=81.862     E(VDW )=31.285     E(CDIH)=35.965     E(NOE )=28.887     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1620.574        E(kin)=726.271       temperature=905.765    |
 | Etotal =894.302    grad(E)=69.371     E(BOND)=294.749    E(ANGL)=422.898    |
 | E(IMPR)=78.397     E(VDW )=32.524     E(CDIH)=41.317     E(NOE )=24.417     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1611.283        E(kin)=819.407       temperature=1021.919   |
 | Etotal =791.876    grad(E)=64.248     E(BOND)=279.439    E(ANGL)=359.902    |
 | E(IMPR)=60.185     E(VDW )=35.395     E(CDIH)=43.704     E(NOE )=13.251     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1601.047        E(kin)=784.177       temperature=977.982    |
 | Etotal =816.870    grad(E)=64.434     E(BOND)=250.584    E(ANGL)=398.522    |
 | E(IMPR)=70.841     E(VDW )=32.782     E(CDIH)=44.371     E(NOE )=19.769     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1647.957        E(kin)=812.326       temperature=1013.089   |
 | Etotal =835.630    grad(E)=66.179     E(BOND)=301.358    E(ANGL)=345.497    |
 | E(IMPR)=96.145     E(VDW )=31.060     E(CDIH)=45.403     E(NOE )=16.168     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1660.109        E(kin)=792.457       temperature=988.309    |
 | Etotal =867.652    grad(E)=66.876     E(BOND)=245.163    E(ANGL)=438.567    |
 | E(IMPR)=93.247     E(VDW )=31.532     E(CDIH)=44.502     E(NOE )=14.640     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1628.228        E(kin)=843.701       temperature=1052.218   |
 | Etotal =784.527    grad(E)=65.025     E(BOND)=243.921    E(ANGL)=369.624    |
 | E(IMPR)=87.602     E(VDW )=26.743     E(CDIH)=42.946     E(NOE )=13.691     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1645.994        E(kin)=777.506       temperature=969.663    |
 | Etotal =868.487    grad(E)=67.074     E(BOND)=261.684    E(ANGL)=406.862    |
 | E(IMPR)=106.432    E(VDW )=23.216     E(CDIH)=43.936     E(NOE )=26.357     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1614.435        E(kin)=831.952       temperature=1037.564   |
 | Etotal =782.483    grad(E)=62.832     E(BOND)=245.665    E(ANGL)=362.360    |
 | E(IMPR)=84.337     E(VDW )=21.165     E(CDIH)=41.928     E(NOE )=27.029     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1624.514        E(kin)=792.256       temperature=988.058    |
 | Etotal =832.258    grad(E)=67.033     E(BOND)=267.646    E(ANGL)=395.505    |
 | E(IMPR)=83.108     E(VDW )=20.715     E(CDIH)=38.716     E(NOE )=26.567     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1616.563        E(kin)=808.912       temperature=1008.830   |
 | Etotal =807.651    grad(E)=61.905     E(BOND)=229.115    E(ANGL)=413.403    |
 | E(IMPR)=74.411     E(VDW )=19.775     E(CDIH)=40.728     E(NOE )=30.219     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1618.545        E(kin)=825.451       temperature=1029.456   |
 | Etotal =793.095    grad(E)=65.520     E(BOND)=242.327    E(ANGL)=376.510    |
 | E(IMPR)=93.374     E(VDW )=18.005     E(CDIH)=38.556     E(NOE )=24.323     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1599.308        E(kin)=757.766       temperature=945.043    |
 | Etotal =841.543    grad(E)=66.461     E(BOND)=299.146    E(ANGL)=382.442    |
 | E(IMPR)=96.193     E(VDW )=17.372     E(CDIH)=32.388     E(NOE )=14.001     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1621.344        E(kin)=786.128       temperature=980.415    |
 | Etotal =835.217    grad(E)=64.816     E(BOND)=307.195    E(ANGL)=390.264    |
 | E(IMPR)=74.881     E(VDW )=18.504     E(CDIH)=32.718     E(NOE )=11.654     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1618.607        E(kin)=766.664       temperature=956.141    |
 | Etotal =851.942    grad(E)=66.807     E(BOND)=290.250    E(ANGL)=410.415    |
 | E(IMPR)=83.002     E(VDW )=18.958     E(CDIH)=33.898     E(NOE )=15.418     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1592.758        E(kin)=785.442       temperature=979.559    |
 | Etotal =807.317    grad(E)=67.104     E(BOND)=263.501    E(ANGL)=393.923    |
 | E(IMPR)=85.812     E(VDW )=16.706     E(CDIH)=31.896     E(NOE )=15.478     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1583.167        E(kin)=793.109       temperature=989.121    |
 | Etotal =790.059    grad(E)=63.967     E(BOND)=239.471    E(ANGL)=400.275    |
 | E(IMPR)=76.024     E(VDW )=17.206     E(CDIH)=29.803     E(NOE )=27.280     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1571.398        E(kin)=788.124       temperature=982.904    |
 | Etotal =783.275    grad(E)=65.615     E(BOND)=295.216    E(ANGL)=355.719    |
 | E(IMPR)=70.258     E(VDW )=16.719     E(CDIH)=22.139     E(NOE )=23.224     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1629.571        E(kin)=792.126       temperature=987.896    |
 | Etotal =837.445    grad(E)=65.903     E(BOND)=281.258    E(ANGL)=397.585    |
 | E(IMPR)=81.801     E(VDW )=17.576     E(CDIH)=26.936     E(NOE )=32.290     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1637.019        E(kin)=815.996       temperature=1017.665   |
 | Etotal =821.023    grad(E)=66.053     E(BOND)=289.855    E(ANGL)=371.985    |
 | E(IMPR)=84.334     E(VDW )=18.546     E(CDIH)=28.981     E(NOE )=27.321     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1602.953        E(kin)=827.258       temperature=1031.710   |
 | Etotal =775.695    grad(E)=64.697     E(BOND)=253.978    E(ANGL)=359.174    |
 | E(IMPR)=87.200     E(VDW )=17.500     E(CDIH)=32.979     E(NOE )=24.864     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1559.087        E(kin)=759.586       temperature=947.314    |
 | Etotal =799.500    grad(E)=66.375     E(BOND)=260.746    E(ANGL)=383.331    |
 | E(IMPR)=81.150     E(VDW )=17.638     E(CDIH)=37.809     E(NOE )=18.825     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1568.732        E(kin)=851.971       temperature=1062.531   |
 | Etotal =716.761    grad(E)=60.655     E(BOND)=217.292    E(ANGL)=337.257    |
 | E(IMPR)=88.625     E(VDW )=16.417     E(CDIH)=33.577     E(NOE )=23.593     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1592.926        E(kin)=806.391       temperature=1005.686   |
 | Etotal =786.535    grad(E)=65.360     E(BOND)=281.949    E(ANGL)=355.140    |
 | E(IMPR)=70.208     E(VDW )=16.335     E(CDIH)=32.989     E(NOE )=29.914     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1604.784        E(kin)=780.002       temperature=972.775    |
 | Etotal =824.782    grad(E)=66.652     E(BOND)=269.599    E(ANGL)=395.937    |
 | E(IMPR)=82.525     E(VDW )=16.318     E(CDIH)=31.019     E(NOE )=29.383     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1607.484        E(kin)=836.215       temperature=1042.881   |
 | Etotal =771.269    grad(E)=60.777     E(BOND)=232.952    E(ANGL)=382.392    |
 | E(IMPR)=91.334     E(VDW )=16.326     E(CDIH)=23.607     E(NOE )=24.657     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1605.260        E(kin)=778.305       temperature=970.659    |
 | Etotal =826.955    grad(E)=65.579     E(BOND)=250.085    E(ANGL)=399.558    |
 | E(IMPR)=115.015    E(VDW )=15.507     E(CDIH)=31.326     E(NOE )=15.464     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1599.388        E(kin)=828.292       temperature=1033.000   |
 | Etotal =771.096    grad(E)=64.173     E(BOND)=232.140    E(ANGL)=359.617    |
 | E(IMPR)=106.777    E(VDW )=14.682     E(CDIH)=35.386     E(NOE )=22.492     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1597.747        E(kin)=794.215       temperature=990.501    |
 | Etotal =803.531    grad(E)=62.117     E(BOND)=261.950    E(ANGL)=381.672    |
 | E(IMPR)=88.830     E(VDW )=16.703     E(CDIH)=38.173     E(NOE )=16.202     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1573.565        E(kin)=798.145       temperature=995.403    |
 | Etotal =775.420    grad(E)=62.035     E(BOND)=294.005    E(ANGL)=314.915    |
 | E(IMPR)=90.513     E(VDW )=18.838     E(CDIH)=34.149     E(NOE )=23.001     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1626.640        E(kin)=822.490       temperature=1025.764   |
 | Etotal =804.150    grad(E)=65.040     E(BOND)=266.307    E(ANGL)=382.353    |
 | E(IMPR)=83.347     E(VDW )=19.773     E(CDIH)=38.557     E(NOE )=13.812     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1583.988        E(kin)=796.316       temperature=993.122    |
 | Etotal =787.671    grad(E)=63.666     E(BOND)=249.233    E(ANGL)=370.495    |
 | E(IMPR)=100.003    E(VDW )=17.833     E(CDIH)=37.412     E(NOE )=12.696     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1573.429        E(kin)=841.893       temperature=1049.962   |
 | Etotal =731.536    grad(E)=60.668     E(BOND)=249.274    E(ANGL)=344.888    |
 | E(IMPR)=73.219     E(VDW )=16.509     E(CDIH)=29.805     E(NOE )=17.841     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1601.152        E(kin)=770.041       temperature=960.352    |
 | Etotal =831.111    grad(E)=67.616     E(BOND)=287.011    E(ANGL)=383.477    |
 | E(IMPR)=98.874     E(VDW )=15.748     E(CDIH)=27.596     E(NOE )=18.405     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1609.607        E(kin)=819.040       temperature=1021.461   |
 | Etotal =790.568    grad(E)=67.604     E(BOND)=296.829    E(ANGL)=355.471    |
 | E(IMPR)=80.303     E(VDW )=15.926     E(CDIH)=30.830     E(NOE )=11.208     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1593.110        E(kin)=768.785       temperature=958.786    |
 | Etotal =824.325    grad(E)=65.655     E(BOND)=286.196    E(ANGL)=397.847    |
 | E(IMPR)=79.515     E(VDW )=17.496     E(CDIH)=31.430     E(NOE )=11.841     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1578.045        E(kin)=794.297       temperature=990.603    |
 | Etotal =783.748    grad(E)=66.340     E(BOND)=266.166    E(ANGL)=372.356    |
 | E(IMPR)=82.828     E(VDW )=18.791     E(CDIH)=27.102     E(NOE )=16.504     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1596.424        E(kin)=812.628       temperature=1013.465   |
 | Etotal =783.796    grad(E)=63.822     E(BOND)=268.891    E(ANGL)=366.396    |
 | E(IMPR)=82.100     E(VDW )=20.178     E(CDIH)=26.880     E(NOE )=19.351     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1613.196        E(kin)=826.485       temperature=1030.746   |
 | Etotal =786.711    grad(E)=63.934     E(BOND)=262.116    E(ANGL)=378.560    |
 | E(IMPR)=88.218     E(VDW )=20.244     E(CDIH)=23.876     E(NOE )=13.697     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1584.077        E(kin)=827.209       temperature=1031.650   |
 | Etotal =756.868    grad(E)=62.331     E(BOND)=255.145    E(ANGL)=354.842    |
 | E(IMPR)=86.273     E(VDW )=21.699     E(CDIH)=26.185     E(NOE )=12.723     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1594.928        E(kin)=790.511       temperature=985.882    |
 | Etotal =804.417    grad(E)=64.103     E(BOND)=261.512    E(ANGL)=383.467    |
 | E(IMPR)=93.968     E(VDW )=19.197     E(CDIH)=31.006     E(NOE )=15.267     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1572.141        E(kin)=799.293       temperature=996.834    |
 | Etotal =772.849    grad(E)=64.991     E(BOND)=273.410    E(ANGL)=352.378    |
 | E(IMPR)=77.296     E(VDW )=17.932     E(CDIH)=25.880     E(NOE )=25.953     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1592.440        E(kin)=797.008       temperature=993.984    |
 | Etotal =795.432    grad(E)=65.470     E(BOND)=286.793    E(ANGL)=360.112    |
 | E(IMPR)=84.008     E(VDW )=17.648     E(CDIH)=30.926     E(NOE )=15.945     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1582.706        E(kin)=843.478       temperature=1051.939   |
 | Etotal =739.228    grad(E)=64.947     E(BOND)=229.388    E(ANGL)=362.183    |
 | E(IMPR)=76.048     E(VDW )=18.380     E(CDIH)=34.890     E(NOE )=18.338     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1581.234        E(kin)=785.774       temperature=979.974    |
 | Etotal =795.460    grad(E)=63.793     E(BOND)=265.140    E(ANGL)=384.348    |
 | E(IMPR)=73.121     E(VDW )=17.442     E(CDIH)=33.196     E(NOE )=22.212     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1610.950        E(kin)=795.903       temperature=992.606    |
 | Etotal =815.047    grad(E)=66.977     E(BOND)=280.892    E(ANGL)=375.920    |
 | E(IMPR)=87.332     E(VDW )=16.811     E(CDIH)=39.392     E(NOE )=14.701     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1586.358        E(kin)=843.137       temperature=1051.513   |
 | Etotal =743.222    grad(E)=64.412     E(BOND)=261.693    E(ANGL)=332.844    |
 | E(IMPR)=69.641     E(VDW )=16.929     E(CDIH)=42.380     E(NOE )=19.735     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1604.580        E(kin)=818.437       temperature=1020.709   |
 | Etotal =786.144    grad(E)=65.016     E(BOND)=266.647    E(ANGL)=349.869    |
 | E(IMPR)=73.015     E(VDW )=17.156     E(CDIH)=43.260     E(NOE )=36.196     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1625.277        E(kin)=756.970       temperature=944.051    |
 | Etotal =868.307    grad(E)=66.823     E(BOND)=261.421    E(ANGL)=424.532    |
 | E(IMPR)=96.633     E(VDW )=17.883     E(CDIH)=42.854     E(NOE )=24.984     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1624.846        E(kin)=847.981       temperature=1057.555   |
 | Etotal =776.866    grad(E)=63.521     E(BOND)=236.002    E(ANGL)=377.602    |
 | E(IMPR)=90.622     E(VDW )=18.893     E(CDIH)=37.310     E(NOE )=16.438     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1615.944        E(kin)=811.730       temperature=1012.344   |
 | Etotal =804.214    grad(E)=65.748     E(BOND)=250.405    E(ANGL)=415.394    |
 | E(IMPR)=62.622     E(VDW )=18.619     E(CDIH)=40.847     E(NOE )=16.327     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1589.277        E(kin)=799.049       temperature=996.530    |
 | Etotal =790.228    grad(E)=65.844     E(BOND)=277.014    E(ANGL)=359.942    |
 | E(IMPR)=87.974     E(VDW )=17.696     E(CDIH)=37.219     E(NOE )=10.383     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1575.717        E(kin)=803.389       temperature=1001.942   |
 | Etotal =772.328    grad(E)=66.810     E(BOND)=268.902    E(ANGL)=355.723    |
 | E(IMPR)=63.985     E(VDW )=15.075     E(CDIH)=49.294     E(NOE )=19.350     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1608.256        E(kin)=752.312       temperature=938.242    |
 | Etotal =855.944    grad(E)=69.422     E(BOND)=285.410    E(ANGL)=395.662    |
 | E(IMPR)=87.923     E(VDW )=15.362     E(CDIH)=55.554     E(NOE )=16.032     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1603.792        E(kin)=746.089       temperature=930.480    |
 | Etotal =857.703    grad(E)=70.367     E(BOND)=296.844    E(ANGL)=411.441    |
 | E(IMPR)=75.747     E(VDW )=15.145     E(CDIH)=39.237     E(NOE )=19.290     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1585.466        E(kin)=808.934       temperature=1008.858   |
 | Etotal =776.532    grad(E)=65.043     E(BOND)=278.080    E(ANGL)=338.013    |
 | E(IMPR)=87.665     E(VDW )=15.681     E(CDIH)=40.611     E(NOE )=16.481     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1605.810        E(kin)=792.988       temperature=988.971    |
 | Etotal =812.821    grad(E)=67.985     E(BOND)=273.950    E(ANGL)=389.825    |
 | E(IMPR)=75.247     E(VDW )=16.358     E(CDIH)=42.561     E(NOE )=14.881     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1572.106        E(kin)=790.179       temperature=985.467    |
 | Etotal =781.927    grad(E)=64.854     E(BOND)=270.900    E(ANGL)=350.720    |
 | E(IMPR)=93.200     E(VDW )=17.704     E(CDIH)=36.534     E(NOE )=12.869     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1588.233        E(kin)=793.403       temperature=989.488    |
 | Etotal =794.830    grad(E)=67.535     E(BOND)=263.912    E(ANGL)=377.953    |
 | E(IMPR)=87.504     E(VDW )=16.731     E(CDIH)=35.521     E(NOE )=13.210     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1597.837        E(kin)=802.751       temperature=1001.147   |
 | Etotal =795.085    grad(E)=66.818     E(BOND)=271.771    E(ANGL)=353.642    |
 | E(IMPR)=89.665     E(VDW )=16.639     E(CDIH)=42.248     E(NOE )=21.120     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1615.925        E(kin)=823.120       temperature=1026.550   |
 | Etotal =792.805    grad(E)=67.999     E(BOND)=291.247    E(ANGL)=361.624    |
 | E(IMPR)=71.711     E(VDW )=16.767     E(CDIH)=33.437     E(NOE )=18.018     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1597.809        E(kin)=836.624       temperature=1043.391   |
 | Etotal =761.186    grad(E)=63.394     E(BOND)=223.157    E(ANGL)=401.385    |
 | E(IMPR)=73.514     E(VDW )=17.241     E(CDIH)=27.295     E(NOE )=18.594     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1614.566        E(kin)=761.590       temperature=949.812    |
 | Etotal =852.977    grad(E)=67.047     E(BOND)=243.029    E(ANGL)=445.251    |
 | E(IMPR)=93.413     E(VDW )=16.902     E(CDIH)=29.223     E(NOE )=25.159     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1608.468        E(kin)=800.062       temperature=997.793    |
 | Etotal =808.406    grad(E)=67.701     E(BOND)=291.880    E(ANGL)=363.078    |
 | E(IMPR)=76.661     E(VDW )=19.028     E(CDIH)=32.081     E(NOE )=25.679     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1627.457        E(kin)=789.933       temperature=985.161    |
 | Etotal =837.523    grad(E)=68.654     E(BOND)=277.145    E(ANGL)=393.425    |
 | E(IMPR)=97.606     E(VDW )=20.241     E(CDIH)=33.169     E(NOE )=15.939     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1607.905        E(kin)=817.433       temperature=1019.457   |
 | Etotal =790.472    grad(E)=66.096     E(BOND)=275.796    E(ANGL)=357.082    |
 | E(IMPR)=86.760     E(VDW )=19.600     E(CDIH)=26.522     E(NOE )=24.712     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1601.159        E(kin)=839.240       temperature=1046.653   |
 | Etotal =761.919    grad(E)=64.755     E(BOND)=266.731    E(ANGL)=355.121    |
 | E(IMPR)=87.847     E(VDW )=22.006     E(CDIH)=20.673     E(NOE )=9.541      |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1591.842        E(kin)=847.020       temperature=1056.357   |
 | Etotal =744.822    grad(E)=65.052     E(BOND)=254.767    E(ANGL)=356.162    |
 | E(IMPR)=77.766     E(VDW )=20.858     E(CDIH)=20.935     E(NOE )=14.334     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1563.657        E(kin)=802.933       temperature=1001.374   |
 | Etotal =760.723    grad(E)=64.345     E(BOND)=276.680    E(ANGL)=341.584    |
 | E(IMPR)=84.585     E(VDW )=20.396     E(CDIH)=28.194     E(NOE )=9.286      |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1595.322        E(kin)=789.301       temperature=984.373    |
 | Etotal =806.021    grad(E)=66.995     E(BOND)=277.860    E(ANGL)=390.764    |
 | E(IMPR)=68.611     E(VDW )=21.936     E(CDIH)=27.464     E(NOE )=19.387     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1593.524        E(kin)=855.378       temperature=1066.780   |
 | Etotal =738.146    grad(E)=64.858     E(BOND)=248.968    E(ANGL)=344.417    |
 | E(IMPR)=69.134     E(VDW )=21.967     E(CDIH)=32.058     E(NOE )=21.602     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1575.211        E(kin)=793.557       temperature=989.680    |
 | Etotal =781.655    grad(E)=66.093     E(BOND)=253.724    E(ANGL)=396.934    |
 | E(IMPR)=65.728     E(VDW )=20.717     E(CDIH)=29.618     E(NOE )=14.934     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1597.648        E(kin)=807.126       temperature=1006.602   |
 | Etotal =790.522    grad(E)=63.914     E(BOND)=250.973    E(ANGL)=397.617    |
 | E(IMPR)=71.181     E(VDW )=19.774     E(CDIH)=37.929     E(NOE )=13.047     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1588.515        E(kin)=791.727       temperature=987.398    |
 | Etotal =796.788    grad(E)=67.811     E(BOND)=275.975    E(ANGL)=377.964    |
 | E(IMPR)=78.228     E(VDW )=16.648     E(CDIH)=32.687     E(NOE )=15.286     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1594.339        E(kin)=834.432       temperature=1040.657   |
 | Etotal =759.907    grad(E)=64.907     E(BOND)=244.425    E(ANGL)=370.529    |
 | E(IMPR)=78.435     E(VDW )=15.084     E(CDIH)=32.963     E(NOE )=18.471     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1606.529        E(kin)=812.663       temperature=1013.508   |
 | Etotal =793.866    grad(E)=64.494     E(BOND)=270.865    E(ANGL)=404.895    |
 | E(IMPR)=58.995     E(VDW )=15.228     E(CDIH)=36.718     E(NOE )=7.166      |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1594.477        E(kin)=803.297       temperature=1001.828   |
 | Etotal =791.180    grad(E)=66.953     E(BOND)=234.001    E(ANGL)=412.707    |
 | E(IMPR)=72.200     E(VDW )=15.584     E(CDIH)=49.667     E(NOE )=7.021      |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1582.442        E(kin)=799.358       temperature=996.916    |
 | Etotal =783.083    grad(E)=65.965     E(BOND)=250.062    E(ANGL)=396.718    |
 | E(IMPR)=68.452     E(VDW )=16.229     E(CDIH)=42.465     E(NOE )=9.156      |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1611.153        E(kin)=755.124       temperature=941.749    |
 | Etotal =856.029    grad(E)=68.970     E(BOND)=282.699    E(ANGL)=415.460    |
 | E(IMPR)=84.681     E(VDW )=16.832     E(CDIH)=46.638     E(NOE )=9.718      |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1628.570        E(kin)=814.043       temperature=1015.229   |
 | Etotal =814.527    grad(E)=69.016     E(BOND)=292.400    E(ANGL)=374.594    |
 | E(IMPR)=69.714     E(VDW )=15.646     E(CDIH)=41.837     E(NOE )=20.336     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1631.022        E(kin)=782.861       temperature=976.341    |
 | Etotal =848.160    grad(E)=68.306     E(BOND)=263.143    E(ANGL)=407.628    |
 | E(IMPR)=89.273     E(VDW )=15.597     E(CDIH)=39.320     E(NOE )=33.199     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1617.530        E(kin)=759.377       temperature=947.052    |
 | Etotal =858.154    grad(E)=68.347     E(BOND)=301.017    E(ANGL)=389.334    |
 | E(IMPR)=76.008     E(VDW )=15.195     E(CDIH)=40.719     E(NOE )=35.880     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1641.326        E(kin)=821.464       temperature=1024.485   |
 | Etotal =819.862    grad(E)=68.287     E(BOND)=302.132    E(ANGL)=377.483    |
 | E(IMPR)=72.996     E(VDW )=14.661     E(CDIH)=45.287     E(NOE )=7.304      |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1629.007        E(kin)=841.048       temperature=1048.908   |
 | Etotal =787.960    grad(E)=67.558     E(BOND)=259.925    E(ANGL)=380.968    |
 | E(IMPR)=74.586     E(VDW )=15.795     E(CDIH)=49.403     E(NOE )=7.283      |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1619.434        E(kin)=753.070       temperature=939.187    |
 | Etotal =866.364    grad(E)=69.783     E(BOND)=284.160    E(ANGL)=420.534    |
 | E(IMPR)=85.689     E(VDW )=16.603     E(CDIH)=46.821     E(NOE )=12.557     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1649.278        E(kin)=826.042       temperature=1030.194   |
 | Etotal =823.236    grad(E)=67.709     E(BOND)=290.735    E(ANGL)=353.895    |
 | E(IMPR)=84.178     E(VDW )=18.514     E(CDIH)=54.497     E(NOE )=21.418     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1668.690        E(kin)=824.817       temperature=1028.666   |
 | Etotal =843.872    grad(E)=67.959     E(BOND)=257.316    E(ANGL)=422.395    |
 | E(IMPR)=69.365     E(VDW )=19.480     E(CDIH)=54.765     E(NOE )=20.552     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1638.743        E(kin)=782.737       temperature=976.186    |
 | Etotal =856.007    grad(E)=70.399     E(BOND)=294.667    E(ANGL)=408.420    |
 | E(IMPR)=78.037     E(VDW )=19.912     E(CDIH)=43.006     E(NOE )=11.964     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1629.051        E(kin)=813.119       temperature=1014.077   |
 | Etotal =815.932    grad(E)=69.389     E(BOND)=292.822    E(ANGL)=368.152    |
 | E(IMPR)=79.561     E(VDW )=18.968     E(CDIH)=44.035     E(NOE )=12.395     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1630.573        E(kin)=815.435       temperature=1016.966   |
 | Etotal =815.138    grad(E)=67.089     E(BOND)=283.920    E(ANGL)=363.249    |
 | E(IMPR)=91.161     E(VDW )=18.096     E(CDIH)=46.811     E(NOE )=11.901     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1655.018        E(kin)=829.794       temperature=1034.873   |
 | Etotal =825.224    grad(E)=69.412     E(BOND)=253.652    E(ANGL)=408.657    |
 | E(IMPR)=70.125     E(VDW )=17.785     E(CDIH)=56.382     E(NOE )=18.622     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1628.467        E(kin)=809.831       temperature=1009.977   |
 | Etotal =818.635    grad(E)=68.179     E(BOND)=276.670    E(ANGL)=380.787    |
 | E(IMPR)=83.284     E(VDW )=16.174     E(CDIH)=49.227     E(NOE )=12.494     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1635.651        E(kin)=803.383       temperature=1001.934   |
 | Etotal =832.268    grad(E)=71.178     E(BOND)=308.048    E(ANGL)=376.398    |
 | E(IMPR)=73.075     E(VDW )=15.807     E(CDIH)=44.934     E(NOE )=14.006     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1617.802        E(kin)=728.947       temperature=909.102    |
 | Etotal =888.855    grad(E)=74.375     E(BOND)=328.507    E(ANGL)=418.773    |
 | E(IMPR)=67.140     E(VDW )=13.707     E(CDIH)=42.527     E(NOE )=18.200     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1600.082        E(kin)=836.280       temperature=1042.962   |
 | Etotal =763.802    grad(E)=66.968     E(BOND)=280.275    E(ANGL)=310.524    |
 | E(IMPR)=87.146     E(VDW )=13.777     E(CDIH)=47.987     E(NOE )=24.091     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1639.115        E(kin)=787.513       temperature=982.143    |
 | Etotal =851.602    grad(E)=69.338     E(BOND)=301.276    E(ANGL)=371.060    |
 | E(IMPR)=101.421    E(VDW )=15.170     E(CDIH)=45.412     E(NOE )=17.262     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1639.816        E(kin)=780.769       temperature=973.731    |
 | Etotal =859.047    grad(E)=70.975     E(BOND)=327.252    E(ANGL)=355.308    |
 | E(IMPR)=93.404     E(VDW )=15.938     E(CDIH)=49.631     E(NOE )=17.514     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1614.283        E(kin)=771.742       temperature=962.474    |
 | Etotal =842.541    grad(E)=72.542     E(BOND)=320.016    E(ANGL)=361.185    |
 | E(IMPR)=78.340     E(VDW )=18.409     E(CDIH)=45.519     E(NOE )=19.072     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1623.311        E(kin)=818.229       temperature=1020.450   |
 | Etotal =805.082    grad(E)=67.190     E(BOND)=283.221    E(ANGL)=369.337    |
 | E(IMPR)=73.932     E(VDW )=17.458     E(CDIH)=39.881     E(NOE )=21.252     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1611.326        E(kin)=787.799       temperature=982.500    |
 | Etotal =823.526    grad(E)=67.240     E(BOND)=295.391    E(ANGL)=378.192    |
 | E(IMPR)=79.174     E(VDW )=17.347     E(CDIH)=34.948     E(NOE )=18.474     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1623.123        E(kin)=783.706       temperature=977.395    |
 | Etotal =839.417    grad(E)=69.142     E(BOND)=293.143    E(ANGL)=401.722    |
 | E(IMPR)=69.887     E(VDW )=15.834     E(CDIH)=42.601     E(NOE )=16.231     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1627.512        E(kin)=828.482       temperature=1033.237   |
 | Etotal =799.030    grad(E)=67.824     E(BOND)=291.418    E(ANGL)=351.439    |
 | E(IMPR)=73.470     E(VDW )=17.020     E(CDIH)=45.213     E(NOE )=20.471     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1646.268        E(kin)=811.797       temperature=1012.428   |
 | Etotal =834.471    grad(E)=70.448     E(BOND)=310.707    E(ANGL)=373.735    |
 | E(IMPR)=65.498     E(VDW )=17.582     E(CDIH)=42.796     E(NOE )=24.153     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1624.790        E(kin)=799.013       temperature=996.485    |
 | Etotal =825.777    grad(E)=72.300     E(BOND)=284.759    E(ANGL)=384.638    |
 | E(IMPR)=79.575     E(VDW )=16.870     E(CDIH)=35.755     E(NOE )=24.179     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1605.625        E(kin)=792.483       temperature=988.341    |
 | Etotal =813.141    grad(E)=71.040     E(BOND)=296.495    E(ANGL)=373.794    |
 | E(IMPR)=77.987     E(VDW )=15.292     E(CDIH)=34.660     E(NOE )=14.913     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1623.598        E(kin)=760.134       temperature=947.997    |
 | Etotal =863.464    grad(E)=70.892     E(BOND)=320.618    E(ANGL)=390.124    |
 | E(IMPR)=76.022     E(VDW )=17.798     E(CDIH)=36.454     E(NOE )=22.448     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1619.887        E(kin)=830.698       temperature=1036.001   |
 | Etotal =789.189    grad(E)=66.470     E(BOND)=277.222    E(ANGL)=362.152    |
 | E(IMPR)=78.073     E(VDW )=18.372     E(CDIH)=41.497     E(NOE )=11.874     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1604.318        E(kin)=782.655       temperature=976.084    |
 | Etotal =821.662    grad(E)=70.520     E(BOND)=306.749    E(ANGL)=365.632    |
 | E(IMPR)=71.776     E(VDW )=20.252     E(CDIH)=44.840     E(NOE )=12.414     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1633.125        E(kin)=796.108       temperature=992.862    |
 | Etotal =837.016    grad(E)=69.765     E(BOND)=281.893    E(ANGL)=385.978    |
 | E(IMPR)=85.943     E(VDW )=22.028     E(CDIH)=43.424     E(NOE )=17.751     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1590.656        E(kin)=807.967       temperature=1007.652   |
 | Etotal =782.689    grad(E)=70.566     E(BOND)=300.330    E(ANGL)=345.948    |
 | E(IMPR)=74.285     E(VDW )=21.844     E(CDIH)=32.449     E(NOE )=7.833      |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1605.495        E(kin)=812.617       temperature=1013.451   |
 | Etotal =792.878    grad(E)=66.909     E(BOND)=280.114    E(ANGL)=369.801    |
 | E(IMPR)=70.487     E(VDW )=22.490     E(CDIH)=37.095     E(NOE )=12.890     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1648.865        E(kin)=797.286       temperature=994.331    |
 | Etotal =851.579    grad(E)=68.881     E(BOND)=276.870    E(ANGL)=402.047    |
 | E(IMPR)=85.455     E(VDW )=23.541     E(CDIH)=40.335     E(NOE )=23.331     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1619.107        E(kin)=814.646       temperature=1015.981   |
 | Etotal =804.461    grad(E)=66.900     E(BOND)=267.247    E(ANGL)=383.541    |
 | E(IMPR)=76.216     E(VDW )=23.574     E(CDIH)=34.176     E(NOE )=19.706     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1611.733        E(kin)=847.208       temperature=1056.591   |
 | Etotal =764.525    grad(E)=66.145     E(BOND)=248.077    E(ANGL)=357.667    |
 | E(IMPR)=84.572     E(VDW )=24.187     E(CDIH)=34.151     E(NOE )=15.871     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1616.409        E(kin)=771.868       temperature=962.631    |
 | Etotal =844.541    grad(E)=69.843     E(BOND)=326.616    E(ANGL)=363.686    |
 | E(IMPR)=76.962     E(VDW )=23.771     E(CDIH)=39.643     E(NOE )=13.862     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1632.589        E(kin)=817.301       temperature=1019.292   |
 | Etotal =815.288    grad(E)=71.346     E(BOND)=287.974    E(ANGL)=370.141    |
 | E(IMPR)=74.981     E(VDW )=22.385     E(CDIH)=39.833     E(NOE )=19.974     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1611.657        E(kin)=794.601       temperature=990.983    |
 | Etotal =817.056    grad(E)=67.640     E(BOND)=272.523    E(ANGL)=365.933    |
 | E(IMPR)=93.432     E(VDW )=24.821     E(CDIH)=47.646     E(NOE )=12.701     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1622.020        E(kin)=826.775       temperature=1031.108   |
 | Etotal =795.245    grad(E)=70.078     E(BOND)=288.539    E(ANGL)=352.895    |
 | E(IMPR)=69.442     E(VDW )=24.042     E(CDIH)=48.304     E(NOE )=12.023     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1630.070        E(kin)=810.923       temperature=1011.338   |
 | Etotal =819.147    grad(E)=70.930     E(BOND)=309.672    E(ANGL)=359.769    |
 | E(IMPR)=78.378     E(VDW )=24.677     E(CDIH)=33.059     E(NOE )=13.591     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1591.985        E(kin)=752.500       temperature=938.477    |
 | Etotal =839.485    grad(E)=71.285     E(BOND)=300.215    E(ANGL)=389.708    |
 | E(IMPR)=83.709     E(VDW )=25.471     E(CDIH)=31.101     E(NOE )=9.281      |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1639.007        E(kin)=800.824       temperature=998.744    |
 | Etotal =838.183    grad(E)=71.771     E(BOND)=273.341    E(ANGL)=380.675    |
 | E(IMPR)=103.602    E(VDW )=26.641     E(CDIH)=36.238     E(NOE )=17.685     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1625.727        E(kin)=770.581       temperature=961.026    |
 | Etotal =855.146    grad(E)=71.890     E(BOND)=300.326    E(ANGL)=397.324    |
 | E(IMPR)=81.618     E(VDW )=28.489     E(CDIH)=27.398     E(NOE )=19.992     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1606.395        E(kin)=778.090       temperature=970.391    |
 | Etotal =828.305    grad(E)=68.985     E(BOND)=261.676    E(ANGL)=410.423    |
 | E(IMPR)=68.289     E(VDW )=29.806     E(CDIH)=32.622     E(NOE )=25.489     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1631.499        E(kin)=816.291       temperature=1018.033   |
 | Etotal =815.208    grad(E)=68.876     E(BOND)=272.905    E(ANGL)=360.571    |
 | E(IMPR)=85.574     E(VDW )=28.878     E(CDIH)=41.360     E(NOE )=25.920     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1604.724        E(kin)=749.160       temperature=934.311    |
 | Etotal =855.564    grad(E)=73.340     E(BOND)=335.723    E(ANGL)=365.507    |
 | E(IMPR)=65.732     E(VDW )=29.388     E(CDIH)=30.563     E(NOE )=28.652     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1634.936        E(kin)=800.854       temperature=998.781    |
 | Etotal =834.082    grad(E)=71.937     E(BOND)=331.359    E(ANGL)=344.874    |
 | E(IMPR)=64.731     E(VDW )=26.419     E(CDIH)=33.216     E(NOE )=33.484     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1642.903        E(kin)=759.224       temperature=946.863    |
 | Etotal =883.678    grad(E)=72.531     E(BOND)=305.492    E(ANGL)=404.061    |
 | E(IMPR)=94.099     E(VDW )=26.896     E(CDIH)=30.823     E(NOE )=22.308     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1636.194        E(kin)=821.700       temperature=1024.779   |
 | Etotal =814.494    grad(E)=69.054     E(BOND)=277.725    E(ANGL)=376.745    |
 | E(IMPR)=86.459     E(VDW )=27.003     E(CDIH)=28.931     E(NOE )=17.630     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1619.997        E(kin)=804.458       temperature=1003.276   |
 | Etotal =815.539    grad(E)=72.137     E(BOND)=307.222    E(ANGL)=357.350    |
 | E(IMPR)=78.485     E(VDW )=25.942     E(CDIH)=24.567     E(NOE )=21.972     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1619.738        E(kin)=773.018       temperature=964.065    |
 | Etotal =846.720    grad(E)=68.996     E(BOND)=311.083    E(ANGL)=374.027    |
 | E(IMPR)=80.037     E(VDW )=26.585     E(CDIH)=35.833     E(NOE )=19.155     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1637.514        E(kin)=793.957       temperature=990.180    |
 | Etotal =843.557    grad(E)=69.900     E(BOND)=306.163    E(ANGL)=351.611    |
 | E(IMPR)=101.973    E(VDW )=25.803     E(CDIH)=42.247     E(NOE )=15.760     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1603.354        E(kin)=768.630       temperature=958.592    |
 | Etotal =834.724    grad(E)=69.270     E(BOND)=297.830    E(ANGL)=361.907    |
 | E(IMPR)=98.514     E(VDW )=25.866     E(CDIH)=28.775     E(NOE )=21.831     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1625.693        E(kin)=819.898       temperature=1022.532   |
 | Etotal =805.795    grad(E)=67.591     E(BOND)=279.320    E(ANGL)=378.970    |
 | E(IMPR)=77.838     E(VDW )=23.124     E(CDIH)=35.288     E(NOE )=11.255     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1609.601        E(kin)=802.214       temperature=1000.477   |
 | Etotal =807.387    grad(E)=68.540     E(BOND)=265.794    E(ANGL)=397.754    |
 | E(IMPR)=74.848     E(VDW )=20.230     E(CDIH)=31.460     E(NOE )=17.301     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1612.869        E(kin)=804.933       temperature=1003.869   |
 | Etotal =807.935    grad(E)=65.781     E(BOND)=265.633    E(ANGL)=382.573    |
 | E(IMPR)=88.279     E(VDW )=17.506     E(CDIH)=34.323     E(NOE )=19.621     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1629.893        E(kin)=812.525       temperature=1013.337   |
 | Etotal =817.368    grad(E)=67.006     E(BOND)=270.739    E(ANGL)=390.016    |
 | E(IMPR)=88.811     E(VDW )=17.285     E(CDIH)=36.540     E(NOE )=13.979     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1630.555        E(kin)=852.680       temperature=1063.415   |
 | Etotal =777.875    grad(E)=63.768     E(BOND)=252.787    E(ANGL)=367.621    |
 | E(IMPR)=81.624     E(VDW )=16.386     E(CDIH)=41.875     E(NOE )=17.582     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1633.839        E(kin)=755.516       temperature=942.237    |
 | Etotal =878.323    grad(E)=71.202     E(BOND)=286.300    E(ANGL)=420.935    |
 | E(IMPR)=86.645     E(VDW )=17.618     E(CDIH)=45.025     E(NOE )=21.800     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1609.622        E(kin)=802.411       temperature=1000.722   |
 | Etotal =807.211    grad(E)=67.633     E(BOND)=292.375    E(ANGL)=349.165    |
 | E(IMPR)=82.127     E(VDW )=19.361     E(CDIH)=48.220     E(NOE )=15.964     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1641.386        E(kin)=806.053       temperature=1005.265   |
 | Etotal =835.333    grad(E)=65.609     E(BOND)=248.069    E(ANGL)=426.294    |
 | E(IMPR)=73.025     E(VDW )=20.879     E(CDIH)=50.576     E(NOE )=16.490     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1642.307        E(kin)=760.389       temperature=948.315    |
 | Etotal =881.919    grad(E)=69.475     E(BOND)=285.344    E(ANGL)=413.946    |
 | E(IMPR)=87.061     E(VDW )=19.424     E(CDIH)=48.607     E(NOE )=27.536     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1618.479        E(kin)=860.548       temperature=1073.228   |
 | Etotal =757.931    grad(E)=60.099     E(BOND)=238.489    E(ANGL)=357.569    |
 | E(IMPR)=77.500     E(VDW )=16.229     E(CDIH)=34.473     E(NOE )=33.672     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1627.761        E(kin)=780.564       temperature=973.476    |
 | Etotal =847.198    grad(E)=67.910     E(BOND)=307.527    E(ANGL)=368.527    |
 | E(IMPR)=86.900     E(VDW )=14.290     E(CDIH)=28.763     E(NOE )=41.191     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1637.187        E(kin)=777.143       temperature=969.210    |
 | Etotal =860.044    grad(E)=69.454     E(BOND)=302.749    E(ANGL)=381.442    |
 | E(IMPR)=90.877     E(VDW )=13.493     E(CDIH)=42.156     E(NOE )=29.327     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1626.769        E(kin)=792.890       temperature=988.848    |
 | Etotal =833.879    grad(E)=67.906     E(BOND)=301.811    E(ANGL)=345.502    |
 | E(IMPR)=115.534    E(VDW )=15.204     E(CDIH)=38.664     E(NOE )=17.165     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1608.380        E(kin)=824.504       temperature=1028.275   |
 | Etotal =783.877    grad(E)=64.383     E(BOND)=242.731    E(ANGL)=386.767    |
 | E(IMPR)=88.715     E(VDW )=16.853     E(CDIH)=35.089     E(NOE )=13.722     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1601.772        E(kin)=797.915       temperature=995.116    |
 | Etotal =803.857    grad(E)=65.604     E(BOND)=252.515    E(ANGL)=382.267    |
 | E(IMPR)=92.488     E(VDW )=16.209     E(CDIH)=38.097     E(NOE )=22.281     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1616.775        E(kin)=828.254       temperature=1032.953   |
 | Etotal =788.520    grad(E)=64.916     E(BOND)=262.854    E(ANGL)=366.033    |
 | E(IMPR)=85.505     E(VDW )=17.527     E(CDIH)=39.149     E(NOE )=17.452     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1619.557        E(kin)=749.837       temperature=935.155    |
 | Etotal =869.720    grad(E)=71.954     E(BOND)=281.440    E(ANGL)=414.967    |
 | E(IMPR)=101.141    E(VDW )=19.643     E(CDIH)=35.309     E(NOE )=17.219     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1621.685        E(kin)=773.337       temperature=964.463    |
 | Etotal =848.348    grad(E)=70.209     E(BOND)=274.110    E(ANGL)=390.187    |
 | E(IMPR)=106.749    E(VDW )=19.934     E(CDIH)=35.914     E(NOE )=21.454     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1595.553        E(kin)=806.551       temperature=1005.885   |
 | Etotal =789.003    grad(E)=65.301     E(BOND)=287.800    E(ANGL)=352.635    |
 | E(IMPR)=76.703     E(VDW )=19.528     E(CDIH)=41.097     E(NOE )=11.240     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1637.528        E(kin)=766.563       temperature=956.015    |
 | Etotal =870.965    grad(E)=68.740     E(BOND)=252.923    E(ANGL)=436.015    |
 | E(IMPR)=93.154     E(VDW )=18.887     E(CDIH)=55.352     E(NOE )=14.635     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1650.807        E(kin)=825.462       temperature=1029.470   |
 | Etotal =825.346    grad(E)=68.978     E(BOND)=302.577    E(ANGL)=369.918    |
 | E(IMPR)=66.812     E(VDW )=19.174     E(CDIH)=47.167     E(NOE )=19.697     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1645.608        E(kin)=776.463       temperature=968.361    |
 | Etotal =869.145    grad(E)=65.899     E(BOND)=290.483    E(ANGL)=412.524    |
 | E(IMPR)=82.368     E(VDW )=19.893     E(CDIH)=41.428     E(NOE )=22.451     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1652.682        E(kin)=811.433       temperature=1011.974   |
 | Etotal =841.249    grad(E)=66.610     E(BOND)=249.506    E(ANGL)=411.225    |
 | E(IMPR)=84.972     E(VDW )=20.388     E(CDIH)=48.992     E(NOE )=26.166     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1638.726        E(kin)=828.945       temperature=1033.815   |
 | Etotal =809.781    grad(E)=63.798     E(BOND)=283.128    E(ANGL)=365.559    |
 | E(IMPR)=79.321     E(VDW )=18.932     E(CDIH)=50.023     E(NOE )=12.819     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1639.321        E(kin)=801.394       temperature=999.454    |
 | Etotal =837.927    grad(E)=64.939     E(BOND)=273.621    E(ANGL)=403.722    |
 | E(IMPR)=82.344     E(VDW )=18.641     E(CDIH)=49.741     E(NOE )=9.857      |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1631.332        E(kin)=785.547       temperature=979.691    |
 | Etotal =845.785    grad(E)=65.221     E(BOND)=260.253    E(ANGL)=404.782    |
 | E(IMPR)=98.191     E(VDW )=17.186     E(CDIH)=50.010     E(NOE )=15.363     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1641.149        E(kin)=814.375       temperature=1015.643   |
 | Etotal =826.774    grad(E)=68.380     E(BOND)=300.632    E(ANGL)=370.088    |
 | E(IMPR)=85.324     E(VDW )=16.830     E(CDIH)=42.120     E(NOE )=11.780     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1608.839        E(kin)=797.486       temperature=994.581    |
 | Etotal =811.353    grad(E)=66.669     E(BOND)=306.240    E(ANGL)=358.938    |
 | E(IMPR)=81.854     E(VDW )=16.660     E(CDIH)=37.047     E(NOE )=10.615     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1641.180        E(kin)=830.078       temperature=1035.228   |
 | Etotal =811.102    grad(E)=64.536     E(BOND)=267.665    E(ANGL)=389.931    |
 | E(IMPR)=78.442     E(VDW )=19.715     E(CDIH)=38.942     E(NOE )=16.406     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1633.735        E(kin)=844.767       temperature=1053.546   |
 | Etotal =788.968    grad(E)=63.811     E(BOND)=242.727    E(ANGL)=392.146    |
 | E(IMPR)=80.016     E(VDW )=21.485     E(CDIH)=37.334     E(NOE )=15.261     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1608.091        E(kin)=770.352       temperature=960.740    |
 | Etotal =837.740    grad(E)=66.118     E(BOND)=273.029    E(ANGL)=410.556    |
 | E(IMPR)=79.829     E(VDW )=22.750     E(CDIH)=37.653     E(NOE )=13.922     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1621.355        E(kin)=801.563       temperature=999.665    |
 | Etotal =819.792    grad(E)=66.835     E(BOND)=262.766    E(ANGL)=403.223    |
 | E(IMPR)=82.877     E(VDW )=22.119     E(CDIH)=31.649     E(NOE )=17.158     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1611.157        E(kin)=826.432       temperature=1030.681   |
 | Etotal =784.725    grad(E)=65.358     E(BOND)=253.297    E(ANGL)=400.642    |
 | E(IMPR)=58.254     E(VDW )=20.338     E(CDIH)=28.344     E(NOE )=23.849     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1633.408        E(kin)=817.888       temperature=1020.025   |
 | Etotal =815.520    grad(E)=66.942     E(BOND)=248.202    E(ANGL)=417.252    |
 | E(IMPR)=79.402     E(VDW )=20.480     E(CDIH)=34.910     E(NOE )=15.274     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1641.082        E(kin)=807.308       temperature=1006.830   |
 | Etotal =833.773    grad(E)=66.093     E(BOND)=251.440    E(ANGL)=416.269    |
 | E(IMPR)=71.986     E(VDW )=20.600     E(CDIH)=55.745     E(NOE )=17.733     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1641.450        E(kin)=785.691       temperature=979.871    |
 | Etotal =855.759    grad(E)=65.775     E(BOND)=249.981    E(ANGL)=441.819    |
 | E(IMPR)=77.946     E(VDW )=20.300     E(CDIH)=51.450     E(NOE )=14.262     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1645.204        E(kin)=825.768       temperature=1029.852   |
 | Etotal =819.437    grad(E)=65.406     E(BOND)=256.678    E(ANGL)=408.970    |
 | E(IMPR)=76.808     E(VDW )=19.291     E(CDIH)=40.078     E(NOE )=17.613     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1616.739        E(kin)=800.794       temperature=998.706    |
 | Etotal =815.945    grad(E)=66.343     E(BOND)=336.225    E(ANGL)=352.091    |
 | E(IMPR)=57.868     E(VDW )=19.276     E(CDIH)=37.258     E(NOE )=13.228     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1624.216        E(kin)=826.131       temperature=1030.305   |
 | Etotal =798.085    grad(E)=65.528     E(BOND)=247.597    E(ANGL)=379.109    |
 | E(IMPR)=81.066     E(VDW )=19.568     E(CDIH)=54.148     E(NOE )=16.597     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1637.638        E(kin)=812.181       temperature=1012.907   |
 | Etotal =825.457    grad(E)=67.015     E(BOND)=302.567    E(ANGL)=359.885    |
 | E(IMPR)=81.423     E(VDW )=20.273     E(CDIH)=45.915     E(NOE )=15.394     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1611.992        E(kin)=802.494       temperature=1000.826   |
 | Etotal =809.497    grad(E)=65.123     E(BOND)=250.529    E(ANGL)=400.424    |
 | E(IMPR)=79.960     E(VDW )=20.548     E(CDIH)=44.439     E(NOE )=13.597     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1633.481        E(kin)=809.386       temperature=1009.421   |
 | Etotal =824.095    grad(E)=67.599     E(BOND)=271.660    E(ANGL)=392.352    |
 | E(IMPR)=81.920     E(VDW )=23.125     E(CDIH)=38.408     E(NOE )=16.630     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1624.246        E(kin)=788.547       temperature=983.433    |
 | Etotal =835.699    grad(E)=68.745     E(BOND)=316.214    E(ANGL)=368.404    |
 | E(IMPR)=70.822     E(VDW )=21.576     E(CDIH)=29.922     E(NOE )=28.760     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1639.692        E(kin)=802.970       temperature=1001.420   |
 | Etotal =836.722    grad(E)=68.972     E(BOND)=269.789    E(ANGL)=406.295    |
 | E(IMPR)=87.545     E(VDW )=22.530     E(CDIH)=29.352     E(NOE )=21.211     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1627.900        E(kin)=840.961       temperature=1048.800   |
 | Etotal =786.939    grad(E)=64.366     E(BOND)=265.282    E(ANGL)=374.434    |
 | E(IMPR)=76.254     E(VDW )=24.259     E(CDIH)=37.507     E(NOE )=9.204      |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1634.043        E(kin)=773.103       temperature=964.171    |
 | Etotal =860.940    grad(E)=68.139     E(BOND)=279.038    E(ANGL)=421.779    |
 | E(IMPR)=76.947     E(VDW )=26.969     E(CDIH)=35.772     E(NOE )=20.436     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1655.361        E(kin)=840.040       temperature=1047.652   |
 | Etotal =815.321    grad(E)=64.647     E(BOND)=271.914    E(ANGL)=389.332    |
 | E(IMPR)=70.244     E(VDW )=31.089     E(CDIH)=40.369     E(NOE )=12.372     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1653.315        E(kin)=855.229       temperature=1066.594   |
 | Etotal =798.086    grad(E)=66.942     E(BOND)=264.187    E(ANGL)=400.898    |
 | E(IMPR)=69.480     E(VDW )=28.841     E(CDIH)=26.689     E(NOE )=7.993      |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1609.076        E(kin)=788.030       temperature=982.788    |
 | Etotal =821.046    grad(E)=65.612     E(BOND)=280.484    E(ANGL)=380.881    |
 | E(IMPR)=90.501     E(VDW )=25.330     E(CDIH)=28.396     E(NOE )=15.454     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2883.578        E(kin)=783.536       temperature=977.182    |
 | Etotal =2100.042   grad(E)=150.295    E(BOND)=285.034    E(ANGL)=1005.603   |
 | E(IMPR)=744.708    E(VDW )=24.770     E(CDIH)=25.401     E(NOE )=14.526     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1792.562        E(kin)=857.296       temperature=1069.173   |
 | Etotal =935.265    grad(E)=98.706     E(BOND)=279.679    E(ANGL)=425.031    |
 | E(IMPR)=162.525    E(VDW )=24.575     E(CDIH)=31.086     E(NOE )=12.369     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1760.329        E(kin)=800.944       temperature=998.893    |
 | Etotal =959.385    grad(E)=105.210    E(BOND)=331.724    E(ANGL)=376.617    |
 | E(IMPR)=175.105    E(VDW )=24.490     E(CDIH)=36.499     E(NOE )=14.950     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1745.257        E(kin)=793.931       temperature=990.147    |
 | Etotal =951.326    grad(E)=103.434    E(BOND)=295.590    E(ANGL)=410.450    |
 | E(IMPR)=173.245    E(VDW )=22.320     E(CDIH)=31.365     E(NOE )=18.356     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1733.402        E(kin)=811.469       temperature=1012.020   |
 | Etotal =921.933    grad(E)=100.809    E(BOND)=282.639    E(ANGL)=424.104    |
 | E(IMPR)=145.340    E(VDW )=22.189     E(CDIH)=35.174     E(NOE )=12.487     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1720.406        E(kin)=800.249       temperature=998.027    |
 | Etotal =920.157    grad(E)=96.457     E(BOND)=267.812    E(ANGL)=416.262    |
 | E(IMPR)=157.871    E(VDW )=21.113     E(CDIH)=37.426     E(NOE )=19.672     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1738.192        E(kin)=848.428       temperature=1058.112   |
 | Etotal =889.764    grad(E)=97.986     E(BOND)=304.572    E(ANGL)=401.592    |
 | E(IMPR)=113.868    E(VDW )=18.531     E(CDIH)=32.502     E(NOE )=18.699     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1729.583        E(kin)=771.526       temperature=962.205    |
 | Etotal =958.057    grad(E)=97.115     E(BOND)=296.746    E(ANGL)=445.846    |
 | E(IMPR)=146.120    E(VDW )=18.502     E(CDIH)=38.555     E(NOE )=12.289     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1707.047        E(kin)=823.933       temperature=1027.563   |
 | Etotal =883.114    grad(E)=94.243     E(BOND)=280.024    E(ANGL)=394.265    |
 | E(IMPR)=127.456    E(VDW )=17.372     E(CDIH)=34.954     E(NOE )=29.043     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1723.775        E(kin)=785.292       temperature=979.372    |
 | Etotal =938.483    grad(E)=97.997     E(BOND)=269.968    E(ANGL)=480.038    |
 | E(IMPR)=127.703    E(VDW )=16.751     E(CDIH)=28.554     E(NOE )=15.470     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1711.201        E(kin)=776.668       temperature=968.618    |
 | Etotal =934.532    grad(E)=97.879     E(BOND)=309.685    E(ANGL)=399.146    |
 | E(IMPR)=156.784    E(VDW )=16.200     E(CDIH)=34.352     E(NOE )=18.364     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1759.604        E(kin)=796.086       temperature=992.834    |
 | Etotal =963.518    grad(E)=104.342    E(BOND)=305.632    E(ANGL)=453.526    |
 | E(IMPR)=134.961    E(VDW )=15.610     E(CDIH)=44.956     E(NOE )=8.834      |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1731.727        E(kin)=817.682       temperature=1019.768   |
 | Etotal =914.044    grad(E)=100.779    E(BOND)=290.268    E(ANGL)=384.863    |
 | E(IMPR)=180.443    E(VDW )=14.308     E(CDIH)=31.422     E(NOE )=12.740     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1698.863        E(kin)=822.448       temperature=1025.712   |
 | Etotal =876.414    grad(E)=95.574     E(BOND)=296.862    E(ANGL)=357.638    |
 | E(IMPR)=154.353    E(VDW )=13.655     E(CDIH)=31.563     E(NOE )=22.343     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1705.662        E(kin)=817.591       temperature=1019.654   |
 | Etotal =888.071    grad(E)=95.783     E(BOND)=287.041    E(ANGL)=391.125    |
 | E(IMPR)=142.111    E(VDW )=13.173     E(CDIH)=30.876     E(NOE )=23.747     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1697.080        E(kin)=780.701       temperature=973.647    |
 | Etotal =916.380    grad(E)=96.230     E(BOND)=330.794    E(ANGL)=395.877    |
 | E(IMPR)=128.522    E(VDW )=12.537     E(CDIH)=34.652     E(NOE )=13.998     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1709.490        E(kin)=805.806       temperature=1004.956   |
 | Etotal =903.684    grad(E)=94.575     E(BOND)=305.911    E(ANGL)=411.518    |
 | E(IMPR)=118.683    E(VDW )=13.271     E(CDIH)=36.424     E(NOE )=17.876     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1692.957        E(kin)=833.688       temperature=1039.729   |
 | Etotal =859.269    grad(E)=89.259     E(BOND)=272.620    E(ANGL)=420.641    |
 | E(IMPR)=101.008    E(VDW )=13.287     E(CDIH)=39.098     E(NOE )=12.616     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1694.738        E(kin)=819.570       temperature=1022.123   |
 | Etotal =875.168    grad(E)=92.872     E(BOND)=294.513    E(ANGL)=396.024    |
 | E(IMPR)=107.389    E(VDW )=12.630     E(CDIH)=36.540     E(NOE )=28.072     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1714.165        E(kin)=808.783       temperature=1008.669   |
 | Etotal =905.382    grad(E)=98.034     E(BOND)=306.522    E(ANGL)=414.675    |
 | E(IMPR)=123.221    E(VDW )=12.113     E(CDIH)=28.876     E(NOE )=19.975     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1725.358        E(kin)=748.604       temperature=933.618    |
 | Etotal =976.754    grad(E)=103.297    E(BOND)=295.251    E(ANGL)=474.515    |
 | E(IMPR)=140.588    E(VDW )=13.020     E(CDIH)=30.629     E(NOE )=22.751     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1718.970        E(kin)=844.187       temperature=1052.824   |
 | Etotal =874.783    grad(E)=96.447     E(BOND)=249.971    E(ANGL)=431.211    |
 | E(IMPR)=133.880    E(VDW )=12.753     E(CDIH)=26.175     E(NOE )=20.793     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1698.171        E(kin)=786.665       temperature=981.085    |
 | Etotal =911.506    grad(E)=95.475     E(BOND)=304.618    E(ANGL)=451.752    |
 | E(IMPR)=91.583     E(VDW )=13.492     E(CDIH)=26.320     E(NOE )=23.741     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1698.640        E(kin)=804.453       temperature=1003.269   |
 | Etotal =894.187    grad(E)=97.737     E(BOND)=331.492    E(ANGL)=406.977    |
 | E(IMPR)=96.955     E(VDW )=12.947     E(CDIH)=28.502     E(NOE )=17.314     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1695.631        E(kin)=751.921       temperature=937.755    |
 | Etotal =943.710    grad(E)=98.487     E(BOND)=296.739    E(ANGL)=449.916    |
 | E(IMPR)=110.078    E(VDW )=12.645     E(CDIH)=33.160     E(NOE )=41.172     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1698.555        E(kin)=802.122       temperature=1000.362   |
 | Etotal =896.433    grad(E)=95.145     E(BOND)=283.859    E(ANGL)=431.749    |
 | E(IMPR)=108.272    E(VDW )=12.371     E(CDIH)=30.719     E(NOE )=29.462     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1703.397        E(kin)=768.420       temperature=958.330    |
 | Etotal =934.978    grad(E)=98.902     E(BOND)=363.100    E(ANGL)=411.350    |
 | E(IMPR)=103.521    E(VDW )=12.712     E(CDIH)=23.500     E(NOE )=20.795     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1706.113        E(kin)=794.100       temperature=990.357    |
 | Etotal =912.014    grad(E)=97.826     E(BOND)=322.770    E(ANGL)=405.210    |
 | E(IMPR)=124.195    E(VDW )=15.079     E(CDIH)=23.731     E(NOE )=21.029     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1732.348        E(kin)=801.367       temperature=999.420    |
 | Etotal =930.981    grad(E)=104.255    E(BOND)=310.287    E(ANGL)=421.561    |
 | E(IMPR)=132.479    E(VDW )=14.625     E(CDIH)=30.764     E(NOE )=21.265     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1701.352        E(kin)=836.754       temperature=1043.553   |
 | Etotal =864.599    grad(E)=96.361     E(BOND)=307.588    E(ANGL)=398.780    |
 | E(IMPR)=94.181     E(VDW )=14.967     E(CDIH)=29.296     E(NOE )=19.786     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1711.703        E(kin)=812.051       temperature=1012.745   |
 | Etotal =899.653    grad(E)=99.703     E(BOND)=306.824    E(ANGL)=394.049    |
 | E(IMPR)=132.614    E(VDW )=14.693     E(CDIH)=24.131     E(NOE )=27.341     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1692.501        E(kin)=807.040       temperature=1006.495   |
 | Etotal =885.461    grad(E)=94.685     E(BOND)=307.437    E(ANGL)=414.308    |
 | E(IMPR)=98.992     E(VDW )=15.356     E(CDIH)=32.859     E(NOE )=16.509     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1696.859        E(kin)=774.012       temperature=965.305    |
 | Etotal =922.847    grad(E)=97.597     E(BOND)=292.694    E(ANGL)=444.090    |
 | E(IMPR)=109.059    E(VDW )=15.211     E(CDIH)=28.430     E(NOE )=33.363     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1720.711        E(kin)=803.220       temperature=1001.732   |
 | Etotal =917.490    grad(E)=100.898    E(BOND)=313.151    E(ANGL)=418.560    |
 | E(IMPR)=107.900    E(VDW )=15.453     E(CDIH)=27.855     E(NOE )=34.571     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1701.164        E(kin)=817.788       temperature=1019.900   |
 | Etotal =883.376    grad(E)=94.790     E(BOND)=301.508    E(ANGL)=415.221    |
 | E(IMPR)=98.240     E(VDW )=16.440     E(CDIH)=26.402     E(NOE )=25.565     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1680.193        E(kin)=789.209       temperature=984.258    |
 | Etotal =890.984    grad(E)=93.488     E(BOND)=289.529    E(ANGL)=440.894    |
 | E(IMPR)=98.970     E(VDW )=19.105     E(CDIH)=22.334     E(NOE )=20.152     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1715.676        E(kin)=817.795       temperature=1019.908   |
 | Etotal =897.882    grad(E)=96.764     E(BOND)=295.723    E(ANGL)=449.542    |
 | E(IMPR)=82.716     E(VDW )=18.945     E(CDIH)=25.598     E(NOE )=25.359     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1728.808        E(kin)=790.559       temperature=985.942    |
 | Etotal =938.249    grad(E)=98.236     E(BOND)=314.204    E(ANGL)=427.734    |
 | E(IMPR)=119.449    E(VDW )=19.047     E(CDIH)=31.104     E(NOE )=26.711     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1728.387        E(kin)=789.533       temperature=984.661    |
 | Etotal =938.854    grad(E)=98.149     E(BOND)=330.925    E(ANGL)=415.670    |
 | E(IMPR)=118.916    E(VDW )=19.288     E(CDIH)=28.651     E(NOE )=25.404     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1681.948        E(kin)=815.707       temperature=1017.305   |
 | Etotal =866.240    grad(E)=91.947     E(BOND)=277.470    E(ANGL)=395.079    |
 | E(IMPR)=126.851    E(VDW )=19.254     E(CDIH)=26.749     E(NOE )=20.838     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1709.661        E(kin)=840.965       temperature=1048.805   |
 | Etotal =868.696    grad(E)=97.124     E(BOND)=284.911    E(ANGL)=398.980    |
 | E(IMPR)=113.946    E(VDW )=19.664     E(CDIH)=30.727     E(NOE )=20.468     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1726.152        E(kin)=798.236       temperature=995.516    |
 | Etotal =927.915    grad(E)=103.029    E(BOND)=289.634    E(ANGL)=465.534    |
 | E(IMPR)=101.735    E(VDW )=18.421     E(CDIH)=31.606     E(NOE )=20.985     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1720.105        E(kin)=812.953       temperature=1013.870   |
 | Etotal =907.152    grad(E)=100.519    E(BOND)=313.030    E(ANGL)=408.244    |
 | E(IMPR)=123.337    E(VDW )=18.089     E(CDIH)=28.845     E(NOE )=15.608     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1717.170        E(kin)=799.983       temperature=997.694    |
 | Etotal =917.187    grad(E)=100.801    E(BOND)=327.747    E(ANGL)=412.057    |
 | E(IMPR)=111.808    E(VDW )=16.853     E(CDIH)=31.923     E(NOE )=16.799     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1699.367        E(kin)=792.967       temperature=988.944    |
 | Etotal =906.400    grad(E)=101.141    E(BOND)=298.715    E(ANGL)=435.863    |
 | E(IMPR)=106.227    E(VDW )=16.417     E(CDIH)=31.020     E(NOE )=18.158     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1707.496        E(kin)=834.108       temperature=1040.254   |
 | Etotal =873.388    grad(E)=96.843     E(BOND)=291.954    E(ANGL)=408.093    |
 | E(IMPR)=107.300    E(VDW )=16.805     E(CDIH)=32.293     E(NOE )=16.943     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1719.455        E(kin)=784.047       temperature=977.820    |
 | Etotal =935.408    grad(E)=100.949    E(BOND)=293.860    E(ANGL)=427.313    |
 | E(IMPR)=141.969    E(VDW )=15.848     E(CDIH)=27.689     E(NOE )=28.727     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1706.043        E(kin)=800.036       temperature=997.761    |
 | Etotal =906.007    grad(E)=96.873     E(BOND)=293.411    E(ANGL)=421.278    |
 | E(IMPR)=131.076    E(VDW )=15.325     E(CDIH)=25.955     E(NOE )=18.961     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1700.039        E(kin)=843.127       temperature=1051.502   |
 | Etotal =856.911    grad(E)=94.043     E(BOND)=298.947    E(ANGL)=401.479    |
 | E(IMPR)=94.618     E(VDW )=15.586     E(CDIH)=20.891     E(NOE )=25.391     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1696.973        E(kin)=783.455       temperature=977.082    |
 | Etotal =913.518    grad(E)=98.804     E(BOND)=288.496    E(ANGL)=430.592    |
 | E(IMPR)=132.083    E(VDW )=16.113     E(CDIH)=30.418     E(NOE )=15.815     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1712.892        E(kin)=822.535       temperature=1025.820   |
 | Etotal =890.357    grad(E)=95.281     E(BOND)=262.840    E(ANGL)=440.570    |
 | E(IMPR)=117.545    E(VDW )=16.779     E(CDIH)=41.059     E(NOE )=11.564     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1719.279        E(kin)=773.877       temperature=965.137    |
 | Etotal =945.402    grad(E)=96.846     E(BOND)=305.880    E(ANGL)=444.425    |
 | E(IMPR)=121.376    E(VDW )=16.190     E(CDIH)=37.578     E(NOE )=19.953     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1715.264        E(kin)=844.381       temperature=1053.065   |
 | Etotal =870.883    grad(E)=92.005     E(BOND)=305.792    E(ANGL)=408.304    |
 | E(IMPR)=87.532     E(VDW )=16.057     E(CDIH)=33.607     E(NOE )=19.590     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1710.558        E(kin)=808.769       temperature=1008.652   |
 | Etotal =901.789    grad(E)=100.430    E(BOND)=287.345    E(ANGL)=440.945    |
 | E(IMPR)=114.544    E(VDW )=18.052     E(CDIH)=21.919     E(NOE )=18.984     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1703.825        E(kin)=806.816       temperature=1006.217   |
 | Etotal =897.009    grad(E)=95.392     E(BOND)=336.536    E(ANGL)=367.114    |
 | E(IMPR)=123.408    E(VDW )=19.511     E(CDIH)=23.191     E(NOE )=27.247     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1733.872        E(kin)=791.000       temperature=986.492    |
 | Etotal =942.871    grad(E)=101.511    E(BOND)=282.461    E(ANGL)=457.682    |
 | E(IMPR)=128.298    E(VDW )=19.509     E(CDIH)=31.295     E(NOE )=23.626     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1713.413        E(kin)=818.915       temperature=1021.306   |
 | Etotal =894.497    grad(E)=96.349     E(BOND)=298.044    E(ANGL)=404.754    |
 | E(IMPR)=119.370    E(VDW )=19.339     E(CDIH)=29.747     E(NOE )=23.244     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1730.151        E(kin)=788.409       temperature=983.260    |
 | Etotal =941.742    grad(E)=99.302     E(BOND)=374.393    E(ANGL)=380.203    |
 | E(IMPR)=106.074    E(VDW )=20.949     E(CDIH)=28.624     E(NOE )=31.499     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1752.040        E(kin)=803.837       temperature=1002.501   |
 | Etotal =948.203    grad(E)=102.304    E(BOND)=359.957    E(ANGL)=373.702    |
 | E(IMPR)=127.122    E(VDW )=21.342     E(CDIH)=36.066     E(NOE )=30.015     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1739.877        E(kin)=820.053       temperature=1022.725   |
 | Etotal =919.824    grad(E)=102.276    E(BOND)=291.516    E(ANGL)=426.363    |
 | E(IMPR)=122.550    E(VDW )=21.362     E(CDIH)=42.365     E(NOE )=15.669     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1710.846        E(kin)=845.567       temperature=1054.545   |
 | Etotal =865.279    grad(E)=94.380     E(BOND)=294.921    E(ANGL)=400.489    |
 | E(IMPR)=109.546    E(VDW )=20.646     E(CDIH)=23.255     E(NOE )=16.421     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1693.324        E(kin)=840.535       temperature=1048.269   |
 | Etotal =852.789    grad(E)=95.376     E(BOND)=292.155    E(ANGL)=384.595    |
 | E(IMPR)=110.072    E(VDW )=20.286     E(CDIH)=26.582     E(NOE )=19.100     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1694.193        E(kin)=819.484       temperature=1022.015   |
 | Etotal =874.709    grad(E)=95.435     E(BOND)=280.769    E(ANGL)=410.372    |
 | E(IMPR)=120.221    E(VDW )=21.450     E(CDIH)=22.519     E(NOE )=19.378     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1724.291        E(kin)=801.876       temperature=1000.055   |
 | Etotal =922.416    grad(E)=97.306     E(BOND)=295.025    E(ANGL)=473.139    |
 | E(IMPR)=95.196     E(VDW )=21.253     E(CDIH)=24.736     E(NOE )=13.067     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1733.050        E(kin)=779.052       temperature=971.590    |
 | Etotal =953.998    grad(E)=102.616    E(BOND)=310.958    E(ANGL)=451.978    |
 | E(IMPR)=113.496    E(VDW )=22.294     E(CDIH)=34.597     E(NOE )=20.676     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1752.381        E(kin)=798.500       temperature=995.844    |
 | Etotal =953.882    grad(E)=103.013    E(BOND)=285.921    E(ANGL)=479.315    |
 | E(IMPR)=119.134    E(VDW )=22.193     E(CDIH)=33.990     E(NOE )=13.329     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1734.830        E(kin)=779.701       temperature=972.400    |
 | Etotal =955.129    grad(E)=99.965     E(BOND)=329.218    E(ANGL)=439.740    |
 | E(IMPR)=112.699    E(VDW )=23.445     E(CDIH)=27.617     E(NOE )=22.409     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1747.754        E(kin)=819.368       temperature=1021.871   |
 | Etotal =928.386    grad(E)=100.301    E(BOND)=305.571    E(ANGL)=448.326    |
 | E(IMPR)=104.986    E(VDW )=22.033     E(CDIH)=36.621     E(NOE )=10.849     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1732.308        E(kin)=802.487       temperature=1000.817   |
 | Etotal =929.821    grad(E)=97.242     E(BOND)=311.565    E(ANGL)=430.290    |
 | E(IMPR)=109.832    E(VDW )=22.416     E(CDIH)=37.616     E(NOE )=18.103     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1733.607        E(kin)=798.754       temperature=996.162    |
 | Etotal =934.853    grad(E)=98.554     E(BOND)=318.407    E(ANGL)=422.842    |
 | E(IMPR)=126.521    E(VDW )=21.920     E(CDIH)=34.942     E(NOE )=10.221     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1724.721        E(kin)=825.169       temperature=1029.105   |
 | Etotal =899.552    grad(E)=94.479     E(BOND)=314.188    E(ANGL)=398.417    |
 | E(IMPR)=109.804    E(VDW )=21.866     E(CDIH)=36.218     E(NOE )=19.060     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1710.315        E(kin)=858.461       temperature=1070.625   |
 | Etotal =851.854    grad(E)=93.239     E(BOND)=304.769    E(ANGL)=384.056    |
 | E(IMPR)=96.102     E(VDW )=19.369     E(CDIH)=31.241     E(NOE )=16.318     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1707.115        E(kin)=823.005       temperature=1026.407   |
 | Etotal =884.109    grad(E)=94.408     E(BOND)=255.573    E(ANGL)=469.835    |
 | E(IMPR)=97.186     E(VDW )=19.294     E(CDIH)=29.582     E(NOE )=12.639     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1721.240        E(kin)=795.357       temperature=991.925    |
 | Etotal =925.883    grad(E)=98.866     E(BOND)=316.730    E(ANGL)=426.587    |
 | E(IMPR)=120.036    E(VDW )=19.151     E(CDIH)=32.022     E(NOE )=11.357     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1718.825        E(kin)=792.261       temperature=988.064    |
 | Etotal =926.564    grad(E)=98.295     E(BOND)=286.217    E(ANGL)=443.374    |
 | E(IMPR)=131.911    E(VDW )=19.147     E(CDIH)=32.142     E(NOE )=13.772     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1701.140        E(kin)=833.773       temperature=1039.835   |
 | Etotal =867.368    grad(E)=96.033     E(BOND)=263.563    E(ANGL)=430.233    |
 | E(IMPR)=107.616    E(VDW )=17.475     E(CDIH)=33.728     E(NOE )=14.753     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1711.000        E(kin)=845.628       temperature=1054.620   |
 | Etotal =865.372    grad(E)=94.353     E(BOND)=307.426    E(ANGL)=373.569    |
 | E(IMPR)=115.719    E(VDW )=17.317     E(CDIH)=31.756     E(NOE )=19.585     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1720.688        E(kin)=819.950       temperature=1022.597   |
 | Etotal =900.738    grad(E)=100.015    E(BOND)=309.716    E(ANGL)=411.098    |
 | E(IMPR)=110.276    E(VDW )=16.854     E(CDIH)=30.345     E(NOE )=22.447     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1716.222        E(kin)=781.969       temperature=975.228    |
 | Etotal =934.253    grad(E)=101.953    E(BOND)=337.916    E(ANGL)=425.664    |
 | E(IMPR)=108.969    E(VDW )=18.634     E(CDIH)=26.222     E(NOE )=16.847     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1720.693        E(kin)=695.922       temperature=867.915    |
 | Etotal =1024.771   grad(E)=109.029    E(BOND)=329.281    E(ANGL)=492.321    |
 | E(IMPR)=136.526    E(VDW )=19.516     E(CDIH)=26.067     E(NOE )=21.061     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1710.808        E(kin)=781.805       temperature=975.024    |
 | Etotal =929.002    grad(E)=99.640     E(BOND)=344.474    E(ANGL)=412.453    |
 | E(IMPR)=102.670    E(VDW )=20.787     E(CDIH)=33.770     E(NOE )=14.848     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1704.271        E(kin)=822.492       temperature=1025.766   |
 | Etotal =881.779    grad(E)=95.754     E(BOND)=279.269    E(ANGL)=399.945    |
 | E(IMPR)=128.036    E(VDW )=20.009     E(CDIH)=34.070     E(NOE )=20.451     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1693.168        E(kin)=816.452       temperature=1018.234   |
 | Etotal =876.715    grad(E)=97.565     E(BOND)=301.057    E(ANGL)=402.952    |
 | E(IMPR)=110.931    E(VDW )=18.639     E(CDIH)=25.895     E(NOE )=17.241     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1688.932        E(kin)=824.808       temperature=1028.655   |
 | Etotal =864.124    grad(E)=94.592     E(BOND)=256.674    E(ANGL)=445.709    |
 | E(IMPR)=94.222     E(VDW )=18.919     E(CDIH)=26.398     E(NOE )=22.202     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1677.259        E(kin)=816.075       temperature=1017.763   |
 | Etotal =861.185    grad(E)=92.814     E(BOND)=286.105    E(ANGL)=406.087    |
 | E(IMPR)=99.475     E(VDW )=17.811     E(CDIH)=25.211     E(NOE )=26.496     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1697.827        E(kin)=829.087       temperature=1033.992   |
 | Etotal =868.740    grad(E)=97.816     E(BOND)=266.225    E(ANGL)=414.691    |
 | E(IMPR)=132.059    E(VDW )=17.495     E(CDIH)=24.188     E(NOE )=14.082     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1697.147        E(kin)=870.398       temperature=1085.512   |
 | Etotal =826.749    grad(E)=92.537     E(BOND)=239.065    E(ANGL)=408.236    |
 | E(IMPR)=113.287    E(VDW )=16.889     E(CDIH)=27.105     E(NOE )=22.168     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1704.963        E(kin)=789.584       temperature=984.725    |
 | Etotal =915.379    grad(E)=96.842     E(BOND)=299.546    E(ANGL)=462.280    |
 | E(IMPR)=96.454     E(VDW )=16.766     E(CDIH)=25.938     E(NOE )=14.396     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1706.270        E(kin)=748.141       temperature=933.040    |
 | Etotal =958.129    grad(E)=101.317    E(BOND)=333.502    E(ANGL)=429.221    |
 | E(IMPR)=132.264    E(VDW )=16.292     E(CDIH)=26.584     E(NOE )=20.266     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1704.279        E(kin)=773.100       temperature=964.168    |
 | Etotal =931.179    grad(E)=99.162     E(BOND)=326.224    E(ANGL)=425.403    |
 | E(IMPR)=117.443    E(VDW )=16.128     E(CDIH)=26.257     E(NOE )=19.724     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1705.860        E(kin)=829.776       temperature=1034.850   |
 | Etotal =876.085    grad(E)=97.974     E(BOND)=295.541    E(ANGL)=384.557    |
 | E(IMPR)=126.891    E(VDW )=15.189     E(CDIH)=34.020     E(NOE )=19.887     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1702.746        E(kin)=791.699       temperature=987.364    |
 | Etotal =911.046    grad(E)=99.821     E(BOND)=294.433    E(ANGL)=439.706    |
 | E(IMPR)=107.075    E(VDW )=15.007     E(CDIH)=33.952     E(NOE )=20.874     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1713.984        E(kin)=755.851       temperature=942.656    |
 | Etotal =958.133    grad(E)=102.872    E(BOND)=320.553    E(ANGL)=456.035    |
 | E(IMPR)=108.302    E(VDW )=14.697     E(CDIH)=33.870     E(NOE )=24.675     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1700.192        E(kin)=809.512       temperature=1009.578   |
 | Etotal =890.680    grad(E)=101.204    E(BOND)=302.928    E(ANGL)=412.211    |
 | E(IMPR)=115.905    E(VDW )=14.416     E(CDIH)=28.296     E(NOE )=16.924     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1713.265        E(kin)=809.345       temperature=1009.370   |
 | Etotal =903.920    grad(E)=100.421    E(BOND)=280.571    E(ANGL)=438.182    |
 | E(IMPR)=123.379    E(VDW )=14.709     E(CDIH)=29.935     E(NOE )=17.144     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1702.035        E(kin)=833.371       temperature=1039.335   |
 | Etotal =868.663    grad(E)=96.542     E(BOND)=312.238    E(ANGL)=404.754    |
 | E(IMPR)=103.564    E(VDW )=13.742     E(CDIH)=23.900     E(NOE )=10.465     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1686.161        E(kin)=836.489       temperature=1043.223   |
 | Etotal =849.672    grad(E)=96.235     E(BOND)=233.285    E(ANGL)=430.605    |
 | E(IMPR)=130.542    E(VDW )=13.061     E(CDIH)=22.970     E(NOE )=19.209     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1697.166        E(kin)=819.619       temperature=1022.184   |
 | Etotal =877.547    grad(E)=97.532     E(BOND)=259.947    E(ANGL)=459.716    |
 | E(IMPR)=97.898     E(VDW )=12.557     E(CDIH)=26.096     E(NOE )=21.333     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1706.130        E(kin)=809.304       temperature=1009.320   |
 | Etotal =896.826    grad(E)=100.547    E(BOND)=333.061    E(ANGL)=409.357    |
 | E(IMPR)=101.834    E(VDW )=11.942     E(CDIH)=25.747     E(NOE )=14.884     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1703.510        E(kin)=785.547       temperature=979.691    |
 | Etotal =917.963    grad(E)=99.187     E(BOND)=279.722    E(ANGL)=470.461    |
 | E(IMPR)=102.883    E(VDW )=11.743     E(CDIH)=29.425     E(NOE )=23.728     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1688.877        E(kin)=792.573       temperature=988.453    |
 | Etotal =896.304    grad(E)=96.211     E(BOND)=323.925    E(ANGL)=388.732    |
 | E(IMPR)=118.989    E(VDW )=13.628     E(CDIH)=28.334     E(NOE )=22.697     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1710.661        E(kin)=807.300       temperature=1006.820   |
 | Etotal =903.361    grad(E)=101.203    E(BOND)=292.604    E(ANGL)=427.896    |
 | E(IMPR)=117.737    E(VDW )=15.014     E(CDIH)=40.058     E(NOE )=10.051     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1706.252        E(kin)=777.869       temperature=970.115    |
 | Etotal =928.382    grad(E)=102.819    E(BOND)=317.727    E(ANGL)=426.707    |
 | E(IMPR)=123.033    E(VDW )=16.109     E(CDIH)=32.104     E(NOE )=12.703     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1709.493        E(kin)=847.126       temperature=1056.489   |
 | Etotal =862.367    grad(E)=94.536     E(BOND)=280.281    E(ANGL)=390.910    |
 | E(IMPR)=121.389    E(VDW )=16.007     E(CDIH)=34.786     E(NOE )=18.995     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1695.449        E(kin)=766.585       temperature=956.043    |
 | Etotal =928.864    grad(E)=100.447    E(BOND)=289.490    E(ANGL)=483.922    |
 | E(IMPR)=101.287    E(VDW )=13.782     E(CDIH)=28.983     E(NOE )=11.400     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1721.675        E(kin)=766.917       temperature=956.457    |
 | Etotal =954.757    grad(E)=100.872    E(BOND)=336.875    E(ANGL)=443.096    |
 | E(IMPR)=118.763    E(VDW )=13.204     E(CDIH)=28.177     E(NOE )=14.643     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1698.250        E(kin)=770.979       temperature=961.522    |
 | Etotal =927.271    grad(E)=99.409     E(BOND)=340.943    E(ANGL)=417.039    |
 | E(IMPR)=116.014    E(VDW )=11.996     E(CDIH)=26.261     E(NOE )=15.018     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1680.474        E(kin)=768.600       temperature=958.556    |
 | Etotal =911.874    grad(E)=99.472     E(BOND)=306.174    E(ANGL)=447.309    |
 | E(IMPR)=101.477    E(VDW )=12.321     E(CDIH)=21.196     E(NOE )=23.397     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1726.483        E(kin)=752.821       temperature=938.877    |
 | Etotal =973.662    grad(E)=105.669    E(BOND)=326.101    E(ANGL)=450.543    |
 | E(IMPR)=127.782    E(VDW )=12.250     E(CDIH)=23.985     E(NOE )=33.002     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1728.264        E(kin)=769.945       temperature=960.232    |
 | Etotal =958.319    grad(E)=103.849    E(BOND)=299.921    E(ANGL)=430.550    |
 | E(IMPR)=147.753    E(VDW )=13.430     E(CDIH)=37.126     E(NOE )=29.540     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1737.768        E(kin)=769.269       temperature=959.389    |
 | Etotal =968.499    grad(E)=103.372    E(BOND)=328.079    E(ANGL)=440.307    |
 | E(IMPR)=122.047    E(VDW )=14.187     E(CDIH)=39.939     E(NOE )=23.941     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1739.753        E(kin)=783.244       temperature=976.818    |
 | Etotal =956.510    grad(E)=100.720    E(BOND)=315.807    E(ANGL)=445.941    |
 | E(IMPR)=123.695    E(VDW )=14.154     E(CDIH)=37.480     E(NOE )=19.432     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1731.559        E(kin)=827.112       temperature=1031.528   |
 | Etotal =904.447    grad(E)=99.804     E(BOND)=289.659    E(ANGL)=426.917    |
 | E(IMPR)=113.413    E(VDW )=14.608     E(CDIH)=30.144     E(NOE )=29.705     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1737.511        E(kin)=825.839       temperature=1029.941   |
 | Etotal =911.672    grad(E)=99.995     E(BOND)=277.893    E(ANGL)=397.035    |
 | E(IMPR)=160.287    E(VDW )=14.746     E(CDIH)=24.020     E(NOE )=37.690     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1732.690        E(kin)=820.753       temperature=1023.598   |
 | Etotal =911.937    grad(E)=100.372    E(BOND)=314.717    E(ANGL)=413.610    |
 | E(IMPR)=129.483    E(VDW )=15.089     E(CDIH)=26.090     E(NOE )=12.947     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1727.586        E(kin)=801.317       temperature=999.359    |
 | Etotal =926.268    grad(E)=105.818    E(BOND)=315.048    E(ANGL)=424.214    |
 | E(IMPR)=118.382    E(VDW )=15.936     E(CDIH)=35.846     E(NOE )=16.843     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1712.372        E(kin)=793.209       temperature=989.246    |
 | Etotal =919.164    grad(E)=98.826     E(BOND)=291.208    E(ANGL)=454.699    |
 | E(IMPR)=100.085    E(VDW )=15.093     E(CDIH)=25.759     E(NOE )=32.319     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1724.106        E(kin)=881.359       temperature=1099.183   |
 | Etotal =842.747    grad(E)=97.614     E(BOND)=260.507    E(ANGL)=400.590    |
 | E(IMPR)=106.508    E(VDW )=14.253     E(CDIH)=26.841     E(NOE )=34.047     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1720.828        E(kin)=736.109       temperature=918.034    |
 | Etotal =984.720    grad(E)=105.372    E(BOND)=363.984    E(ANGL)=430.616    |
 | E(IMPR)=128.237    E(VDW )=13.192     E(CDIH)=27.613     E(NOE )=21.078     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1717.005        E(kin)=784.016       temperature=977.782    |
 | Etotal =932.988    grad(E)=103.931    E(BOND)=323.210    E(ANGL)=426.746    |
 | E(IMPR)=109.384    E(VDW )=12.482     E(CDIH)=27.767     E(NOE )=33.400     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1710.981        E(kin)=762.994       temperature=951.564    |
 | Etotal =947.987    grad(E)=102.791    E(BOND)=299.733    E(ANGL)=490.961    |
 | E(IMPR)=96.417     E(VDW )=12.607     E(CDIH)=26.191     E(NOE )=22.078     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1699.564        E(kin)=792.752       temperature=988.677    |
 | Etotal =906.812    grad(E)=99.033     E(BOND)=344.100    E(ANGL)=398.480    |
 | E(IMPR)=108.561    E(VDW )=12.241     E(CDIH)=24.977     E(NOE )=18.452     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1715.654        E(kin)=817.743       temperature=1019.844   |
 | Etotal =897.911    grad(E)=101.983    E(BOND)=306.412    E(ANGL)=413.972    |
 | E(IMPR)=117.718    E(VDW )=14.523     E(CDIH)=30.263     E(NOE )=15.022     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1722.656        E(kin)=718.003       temperature=895.454    |
 | Etotal =1004.652   grad(E)=107.499    E(BOND)=353.256    E(ANGL)=473.206    |
 | E(IMPR)=117.906    E(VDW )=15.207     E(CDIH)=31.926     E(NOE )=13.151     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1726.313        E(kin)=832.428       temperature=1038.158   |
 | Etotal =893.886    grad(E)=101.669    E(BOND)=301.240    E(ANGL)=420.574    |
 | E(IMPR)=98.268     E(VDW )=14.669     E(CDIH)=32.271     E(NOE )=26.863     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1737.848        E(kin)=771.803       temperature=962.550    |
 | Etotal =966.045    grad(E)=108.848    E(BOND)=320.657    E(ANGL)=455.113    |
 | E(IMPR)=132.438    E(VDW )=15.109     E(CDIH)=25.889     E(NOE )=16.839     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1693.801        E(kin)=786.786       temperature=981.236    |
 | Etotal =907.015    grad(E)=99.184     E(BOND)=350.994    E(ANGL)=401.694    |
 | E(IMPR)=89.479     E(VDW )=16.695     E(CDIH)=29.593     E(NOE )=18.561     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1714.899        E(kin)=814.455       temperature=1015.744   |
 | Etotal =900.443    grad(E)=105.399    E(BOND)=321.443    E(ANGL)=400.147    |
 | E(IMPR)=119.345    E(VDW )=16.784     E(CDIH)=23.610     E(NOE )=19.114     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1712.030        E(kin)=800.004       temperature=997.720    |
 | Etotal =912.027    grad(E)=100.516    E(BOND)=319.887    E(ANGL)=423.246    |
 | E(IMPR)=103.956    E(VDW )=17.886     E(CDIH)=32.806     E(NOE )=14.245     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1734.520        E(kin)=799.612       temperature=997.232    |
 | Etotal =934.908    grad(E)=104.997    E(BOND)=291.554    E(ANGL)=433.378    |
 | E(IMPR)=129.855    E(VDW )=19.100     E(CDIH)=35.729     E(NOE )=25.292     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1743.646        E(kin)=824.846       temperature=1028.702   |
 | Etotal =918.800    grad(E)=105.353    E(BOND)=327.185    E(ANGL)=373.137    |
 | E(IMPR)=146.194    E(VDW )=18.581     E(CDIH)=35.713     E(NOE )=17.990     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1729.438        E(kin)=799.767       temperature=997.425    |
 | Etotal =929.671    grad(E)=105.761    E(BOND)=339.776    E(ANGL)=401.549    |
 | E(IMPR)=108.676    E(VDW )=17.755     E(CDIH)=33.698     E(NOE )=28.216     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1743.359        E(kin)=789.774       temperature=984.962    |
 | Etotal =953.585    grad(E)=110.362    E(BOND)=323.465    E(ANGL)=428.762    |
 | E(IMPR)=129.264    E(VDW )=16.311     E(CDIH)=38.124     E(NOE )=17.659     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1753.979        E(kin)=802.405       temperature=1000.716   |
 | Etotal =951.574    grad(E)=108.944    E(BOND)=319.131    E(ANGL)=448.896    |
 | E(IMPR)=115.297    E(VDW )=16.340     E(CDIH)=35.492     E(NOE )=16.417     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3095.423        E(kin)=811.379       temperature=1011.907   |
 | Etotal =2284.045   grad(E)=112.609    E(BOND)=322.101    E(ANGL)=434.613    |
 | E(IMPR)=88.941     E(VDW )=10.867     E(CDIH)=1402.904   E(NOE )=24.620     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1502.134        E(kin)=777.545       temperature=969.711    |
 | Etotal =724.589    grad(E)=69.798     E(BOND)=189.963    E(ANGL)=308.584    |
 | E(IMPR)=71.407     E(VDW )=16.661     E(CDIH)=79.811     E(NOE )=58.164     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02075     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1507.993        E(kin)=777.545       temperature=969.711    |
 | Etotal =730.448    grad(E)=69.799     E(BOND)=189.963    E(ANGL)=308.584    |
 | E(IMPR)=71.407     E(VDW )=22.520     E(CDIH)=79.811     E(NOE )=58.164     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1470.505        E(kin)=732.914       temperature=914.049    |
 | Etotal =737.591    grad(E)=76.789     E(BOND)=174.146    E(ANGL)=332.600    |
 | E(IMPR)=74.002     E(VDW )=13.104     E(CDIH)=40.677     E(NOE )=103.063    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01561     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1474.822        E(kin)=732.914       temperature=914.049    |
 | Etotal =741.909    grad(E)=76.794     E(BOND)=174.146    E(ANGL)=332.600    |
 | E(IMPR)=74.002     E(VDW )=17.421     E(CDIH)=40.677     E(NOE )=103.063    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1407.956        E(kin)=642.260       temperature=800.991    |
 | Etotal =765.696    grad(E)=76.959     E(BOND)=213.467    E(ANGL)=352.041    |
 | E(IMPR)=66.415     E(VDW )=17.106     E(CDIH)=53.290     E(NOE )=63.377     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.942343     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1413.587        E(kin)=642.260       temperature=800.991    |
 | Etotal =771.327    grad(E)=76.957     E(BOND)=213.467    E(ANGL)=352.041    |
 | E(IMPR)=66.415     E(VDW )=22.737     E(CDIH)=53.290     E(NOE )=63.377     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1378.986        E(kin)=644.042       temperature=803.213    |
 | Etotal =734.944    grad(E)=77.294     E(BOND)=196.992    E(ANGL)=324.350    |
 | E(IMPR)=75.703     E(VDW )=25.447     E(CDIH)=35.114     E(NOE )=77.338     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00402     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1387.593        E(kin)=644.042       temperature=803.213    |
 | Etotal =743.551    grad(E)=77.299     E(BOND)=196.992    E(ANGL)=324.350    |
 | E(IMPR)=75.703     E(VDW )=34.054     E(CDIH)=35.114     E(NOE )=77.338     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1282.444        E(kin)=589.951       temperature=735.754    |
 | Etotal =692.493    grad(E)=75.917     E(BOND)=184.564    E(ANGL)=281.834    |
 | E(IMPR)=97.628     E(VDW )=19.034     E(CDIH)=27.317     E(NOE )=82.116     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.981005     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1288.144        E(kin)=589.951       temperature=735.754    |
 | Etotal =698.194    grad(E)=75.922     E(BOND)=184.564    E(ANGL)=281.834    |
 | E(IMPR)=97.628     E(VDW )=24.735     E(CDIH)=27.317     E(NOE )=82.116     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1246.467        E(kin)=564.900       temperature=704.513    |
 | Etotal =681.566    grad(E)=75.071     E(BOND)=166.168    E(ANGL)=314.412    |
 | E(IMPR)=86.049     E(VDW )=26.129     E(CDIH)=47.504     E(NOE )=41.305     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00645     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1254.482        E(kin)=564.900       temperature=704.513    |
 | Etotal =689.582    grad(E)=75.076     E(BOND)=166.168    E(ANGL)=314.412    |
 | E(IMPR)=86.049     E(VDW )=34.145     E(CDIH)=47.504     E(NOE )=41.305     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1144.876        E(kin)=527.754       temperature=658.185    |
 | Etotal =617.122    grad(E)=72.126     E(BOND)=166.045    E(ANGL)=277.782    |
 | E(IMPR)=69.777     E(VDW )=20.865     E(CDIH)=38.523     E(NOE )=44.130     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01259     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1150.468        E(kin)=527.754       temperature=658.185    |
 | Etotal =622.714    grad(E)=72.131     E(BOND)=166.045    E(ANGL)=277.782    |
 | E(IMPR)=69.777     E(VDW )=26.457     E(CDIH)=38.523     E(NOE )=44.130     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1059.798        E(kin)=490.372       temperature=611.564    |
 | Etotal =569.426    grad(E)=69.973     E(BOND)=161.310    E(ANGL)=239.108    |
 | E(IMPR)=53.828     E(VDW )=31.377     E(CDIH)=15.262     E(NOE )=68.542     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01927     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1068.781        E(kin)=490.372       temperature=611.564    |
 | Etotal =578.410    grad(E)=69.986     E(BOND)=161.310    E(ANGL)=239.108    |
 | E(IMPR)=53.828     E(VDW )=40.360     E(CDIH)=15.262     E(NOE )=68.542     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=991.504         E(kin)=465.039       temperature=579.971    |
 | Etotal =526.464    grad(E)=65.601     E(BOND)=145.003    E(ANGL)=222.782    |
 | E(IMPR)=59.718     E(VDW )=29.142     E(CDIH)=24.844     E(NOE )=44.976     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05449     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=998.920         E(kin)=465.039       temperature=579.971    |
 | Etotal =533.880    grad(E)=65.620     E(BOND)=145.003    E(ANGL)=222.782    |
 | E(IMPR)=59.718     E(VDW )=36.558     E(CDIH)=24.844     E(NOE )=44.976     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=911.373         E(kin)=406.966       temperature=507.546    |
 | Etotal =504.407    grad(E)=63.095     E(BOND)=151.042    E(ANGL)=187.194    |
 | E(IMPR)=54.860     E(VDW )=24.265     E(CDIH)=16.879     E(NOE )=70.167     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01509     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=916.426         E(kin)=406.966       temperature=507.546    |
 | Etotal =509.459    grad(E)=63.101     E(BOND)=151.042    E(ANGL)=187.194    |
 | E(IMPR)=54.860     E(VDW )=29.318     E(CDIH)=16.879     E(NOE )=70.167     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=840.616         E(kin)=372.923       temperature=465.090    |
 | Etotal =467.693    grad(E)=59.856     E(BOND)=122.655    E(ANGL)=192.533    |
 | E(IMPR)=45.282     E(VDW )=26.068     E(CDIH)=32.395     E(NOE )=48.759     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03353     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=845.559         E(kin)=372.923       temperature=465.090    |
 | Etotal =472.636    grad(E)=59.862     E(BOND)=122.655    E(ANGL)=192.533    |
 | E(IMPR)=45.282     E(VDW )=31.011     E(CDIH)=32.395     E(NOE )=48.759     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=761.112         E(kin)=311.154       temperature=388.054    |
 | Etotal =449.958    grad(E)=60.603     E(BOND)=119.088    E(ANGL)=179.266    |
 | E(IMPR)=51.778     E(VDW )=31.083     E(CDIH)=29.047     E(NOE )=39.696     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.970136     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=767.433         E(kin)=311.154       temperature=388.054    |
 | Etotal =456.278    grad(E)=60.621     E(BOND)=119.088    E(ANGL)=179.266    |
 | E(IMPR)=51.778     E(VDW )=37.404     E(CDIH)=29.047     E(NOE )=39.696     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=676.100         E(kin)=285.831       temperature=356.473    |
 | Etotal =390.268    grad(E)=56.972     E(BOND)=98.924     E(ANGL)=151.781    |
 | E(IMPR)=44.998     E(VDW )=21.349     E(CDIH)=21.470     E(NOE )=51.746     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01849     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=678.609         E(kin)=285.831       temperature=356.473    |
 | Etotal =392.778    grad(E)=56.975     E(BOND)=98.924     E(ANGL)=151.781    |
 | E(IMPR)=44.998     E(VDW )=23.859     E(CDIH)=21.470     E(NOE )=51.746     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=595.116         E(kin)=234.072       temperature=291.921    |
 | Etotal =361.044    grad(E)=53.470     E(BOND)=87.964     E(ANGL)=138.538    |
 | E(IMPR)=33.704     E(VDW )=22.465     E(CDIH)=27.775     E(NOE )=50.598     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973071     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=598.139         E(kin)=234.072       temperature=291.921    |
 | Etotal =364.068    grad(E)=53.529     E(BOND)=87.964     E(ANGL)=138.538    |
 | E(IMPR)=33.704     E(VDW )=25.488     E(CDIH)=27.775     E(NOE )=50.598     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=517.938         E(kin)=192.514       temperature=240.093    |
 | Etotal =325.424    grad(E)=50.638     E(BOND)=81.228     E(ANGL)=122.503    |
 | E(IMPR)=27.570     E(VDW )=16.732     E(CDIH)=25.693     E(NOE )=51.698     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.960372     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=519.567         E(kin)=192.514       temperature=240.093    |
 | Etotal =327.052    grad(E)=50.650     E(BOND)=81.228     E(ANGL)=122.503    |
 | E(IMPR)=27.570     E(VDW )=18.360     E(CDIH)=25.693     E(NOE )=51.698     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=431.882         E(kin)=159.157       temperature=198.492    |
 | Etotal =272.725    grad(E)=44.541     E(BOND)=62.246     E(ANGL)=97.102     |
 | E(IMPR)=23.378     E(VDW )=17.816     E(CDIH)=27.657     E(NOE )=44.525     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992458     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=432.565         E(kin)=159.157       temperature=198.492    |
 | Etotal =273.408    grad(E)=44.562     E(BOND)=62.246     E(ANGL)=97.102     |
 | E(IMPR)=23.378     E(VDW )=18.499     E(CDIH)=27.657     E(NOE )=44.525     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=351.896         E(kin)=114.370       temperature=142.636    |
 | Etotal =237.526    grad(E)=39.066     E(BOND)=50.952     E(ANGL)=78.621     |
 | E(IMPR)=19.279     E(VDW )=11.996     E(CDIH)=30.687     E(NOE )=45.991     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.950904     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=353.885         E(kin)=114.370       temperature=142.636    |
 | Etotal =239.516    grad(E)=39.138     E(BOND)=50.952     E(ANGL)=78.621     |
 | E(IMPR)=19.279     E(VDW )=13.986     E(CDIH)=30.687     E(NOE )=45.991     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=269.081         E(kin)=78.790        temperature=98.263     |
 | Etotal =190.291    grad(E)=32.509     E(BOND)=33.584     E(ANGL)=54.147     |
 | E(IMPR)=16.438     E(VDW )=7.985      E(CDIH)=24.801     E(NOE )=53.338     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982627     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =143.674    grad(E)=3.141      E(BOND)=4.561      E(ANGL)=22.137     |
 | E(IMPR)=3.310      E(VDW )=36.155     E(CDIH)=23.700     E(NOE )=53.811     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =137.383    grad(E)=1.902      E(BOND)=5.530      E(ANGL)=21.963     |
 | E(IMPR)=2.868      E(VDW )=32.310     E(CDIH)=23.637     E(NOE )=51.075     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0001 -----------------------
 | Etotal =134.553    grad(E)=1.894      E(BOND)=5.352      E(ANGL)=21.977     |
 | E(IMPR)=2.742      E(VDW )=29.882     E(CDIH)=23.871     E(NOE )=50.729     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =132.040    grad(E)=1.756      E(BOND)=5.083      E(ANGL)=20.346     |
 | E(IMPR)=2.884      E(VDW )=29.567     E(CDIH)=23.660     E(NOE )=50.501     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =130.504    grad(E)=1.340      E(BOND)=5.005      E(ANGL)=19.159     |
 | E(IMPR)=2.665      E(VDW )=29.743     E(CDIH)=23.735     E(NOE )=50.197     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =129.363    grad(E)=1.178      E(BOND)=4.913      E(ANGL)=19.439     |
 | E(IMPR)=2.670      E(VDW )=28.836     E(CDIH)=24.270     E(NOE )=49.236     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.974    grad(E)=1.287      E(BOND)=4.359      E(ANGL)=19.455     |
 | E(IMPR)=2.595      E(VDW )=27.418     E(CDIH)=25.087     E(NOE )=49.060     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.691    grad(E)=1.013      E(BOND)=4.285      E(ANGL)=19.875     |
 | E(IMPR)=2.496      E(VDW )=25.474     E(CDIH)=25.264     E(NOE )=49.298     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =125.910    grad(E)=0.961      E(BOND)=4.334      E(ANGL)=19.581     |
 | E(IMPR)=2.388      E(VDW )=25.157     E(CDIH)=25.425     E(NOE )=49.024     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.123    grad(E)=1.039      E(BOND)=4.649      E(ANGL)=19.357     |
 | E(IMPR)=2.307      E(VDW )=24.738     E(CDIH)=25.271     E(NOE )=48.800     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =124.362    grad(E)=0.804      E(BOND)=4.287      E(ANGL)=18.833     |
 | E(IMPR)=2.370      E(VDW )=24.456     E(CDIH)=25.341     E(NOE )=49.075     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =123.662    grad(E)=0.744      E(BOND)=4.312      E(ANGL)=19.161     |
 | E(IMPR)=2.472      E(VDW )=23.936     E(CDIH)=25.342     E(NOE )=48.440     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.114    grad(E)=0.811      E(BOND)=4.274      E(ANGL)=19.132     |
 | E(IMPR)=2.464      E(VDW )=23.585     E(CDIH)=25.135     E(NOE )=48.524     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.669    grad(E)=0.740      E(BOND)=4.118      E(ANGL)=18.864     |
 | E(IMPR)=2.429      E(VDW )=23.324     E(CDIH)=24.865     E(NOE )=49.069     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =122.336    grad(E)=0.621      E(BOND)=4.164      E(ANGL)=18.720     |
 | E(IMPR)=2.436      E(VDW )=23.003     E(CDIH)=24.969     E(NOE )=49.044     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.953    grad(E)=0.525      E(BOND)=4.169      E(ANGL)=18.654     |
 | E(IMPR)=2.488      E(VDW )=22.626     E(CDIH)=24.732     E(NOE )=49.285     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.695    grad(E)=0.537      E(BOND)=4.154      E(ANGL)=18.554     |
 | E(IMPR)=2.453      E(VDW )=22.423     E(CDIH)=24.373     E(NOE )=49.737     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.483    grad(E)=0.706      E(BOND)=4.031      E(ANGL)=18.446     |
 | E(IMPR)=2.479      E(VDW )=22.287     E(CDIH)=24.110     E(NOE )=50.131     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.302    grad(E)=0.427      E(BOND)=4.151      E(ANGL)=18.448     |
 | E(IMPR)=2.479      E(VDW )=22.259     E(CDIH)=24.043     E(NOE )=49.920     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.164    grad(E)=0.417      E(BOND)=4.200      E(ANGL)=18.335     |
 | E(IMPR)=2.504      E(VDW )=22.414     E(CDIH)=24.053     E(NOE )=49.658     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.038    grad(E)=0.457      E(BOND)=4.067      E(ANGL)=18.267     |
 | E(IMPR)=2.496      E(VDW )=22.413     E(CDIH)=24.037     E(NOE )=49.758     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.881    grad(E)=0.386      E(BOND)=4.136      E(ANGL)=18.316     |
 | E(IMPR)=2.391      E(VDW )=22.071     E(CDIH)=23.959     E(NOE )=50.009     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.766    grad(E)=0.414      E(BOND)=4.110      E(ANGL)=18.294     |
 | E(IMPR)=2.390      E(VDW )=21.936     E(CDIH)=23.912     E(NOE )=50.124     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.651    grad(E)=0.311      E(BOND)=4.094      E(ANGL)=18.031     |
 | E(IMPR)=2.372      E(VDW )=22.051     E(CDIH)=23.890     E(NOE )=50.212     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.563    grad(E)=0.298      E(BOND)=4.061      E(ANGL)=18.045     |
 | E(IMPR)=2.355      E(VDW )=22.097     E(CDIH)=23.880     E(NOE )=50.125     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.476    grad(E)=0.306      E(BOND)=4.074      E(ANGL)=18.044     |
 | E(IMPR)=2.368      E(VDW )=21.945     E(CDIH)=23.998     E(NOE )=50.047     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.388    grad(E)=0.312      E(BOND)=4.066      E(ANGL)=18.152     |
 | E(IMPR)=2.335      E(VDW )=21.827     E(CDIH)=23.999     E(NOE )=50.009     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.306    grad(E)=0.295      E(BOND)=4.097      E(ANGL)=18.131     |
 | E(IMPR)=2.323      E(VDW )=21.818     E(CDIH)=24.079     E(NOE )=49.858     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.242    grad(E)=0.264      E(BOND)=4.059      E(ANGL)=18.066     |
 | E(IMPR)=2.358      E(VDW )=21.666     E(CDIH)=24.038     E(NOE )=50.054     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.174    grad(E)=0.320      E(BOND)=4.044      E(ANGL)=17.953     |
 | E(IMPR)=2.377      E(VDW )=21.671     E(CDIH)=23.937     E(NOE )=50.192     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.122    grad(E)=0.236      E(BOND)=4.043      E(ANGL)=17.837     |
 | E(IMPR)=2.353      E(VDW )=21.764     E(CDIH)=23.898     E(NOE )=50.226     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.081    grad(E)=0.180      E(BOND)=4.113      E(ANGL)=17.793     |
 | E(IMPR)=2.352      E(VDW )=21.729     E(CDIH)=23.880     E(NOE )=50.214     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.052    grad(E)=0.202      E(BOND)=4.105      E(ANGL)=17.822     |
 | E(IMPR)=2.349      E(VDW )=21.694     E(CDIH)=23.882     E(NOE )=50.200     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.985    grad(E)=0.267      E(BOND)=4.079      E(ANGL)=17.822     |
 | E(IMPR)=2.360      E(VDW )=21.737     E(CDIH)=23.763     E(NOE )=50.224     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.886    grad(E)=0.305      E(BOND)=4.058      E(ANGL)=17.835     |
 | E(IMPR)=2.320      E(VDW )=21.712     E(CDIH)=23.510     E(NOE )=50.451     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.800    grad(E)=0.265      E(BOND)=4.019      E(ANGL)=17.835     |
 | E(IMPR)=2.313      E(VDW )=21.507     E(CDIH)=23.276     E(NOE )=50.849     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.728    grad(E)=0.304      E(BOND)=4.059      E(ANGL)=17.891     |
 | E(IMPR)=2.336      E(VDW )=21.381     E(CDIH)=23.247     E(NOE )=50.814     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.652    grad(E)=0.248      E(BOND)=4.179      E(ANGL)=17.858     |
 | E(IMPR)=2.345      E(VDW )=21.398     E(CDIH)=23.043     E(NOE )=50.829     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.596    grad(E)=0.259      E(BOND)=4.104      E(ANGL)=17.818     |
 | E(IMPR)=2.320      E(VDW )=21.335     E(CDIH)=22.946     E(NOE )=51.073     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.551    grad(E)=0.227      E(BOND)=4.040      E(ANGL)=17.789     |
 | E(IMPR)=2.334      E(VDW )=21.394     E(CDIH)=22.927     E(NOE )=51.067     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   5.919 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -0.919  E(NOE)=  33.445

 NOEPRI: RMS diff. =   0.075,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.075,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.751358E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -50.506  Energy=    0.028 C=    1.000 Equil=  -70.065 Delta=   -9.559
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
      7    SER  N   
 Dihedral=  165.178  Energy=    0.019 C=    1.000 Equil=  147.356 Delta=   -7.822
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=   -7.655  Energy=    0.061 C=    1.000 Equil=  -31.762 Delta=  -14.107
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   3.960
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    3.95979     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.385374E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.485
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.485262     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.327
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.327367     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_66.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_66.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    67.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  166019078.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.02419     -0.06748      0.13161
         ang. mom. [amu A/ps]  :  13574.38499 -43439.32604  27261.03485
         kin. ener. [Kcal/mol] :      0.72197
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1598.323        E(kin)=818.795       temperature=1021.156   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1989.550        E(kin)=805.364       temperature=1004.405   |
 | Etotal =1184.186   grad(E)=62.250     E(BOND)=228.360    E(ANGL)=438.892    |
 | E(IMPR)=91.565     E(VDW )=12.301     E(CDIH)=125.633    E(NOE )=287.434    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1851.074        E(kin)=800.258       temperature=998.038    |
 | Etotal =1050.816   grad(E)=59.152     E(BOND)=204.493    E(ANGL)=408.343    |
 | E(IMPR)=86.494     E(VDW )=14.907     E(CDIH)=103.651    E(NOE )=232.929    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1769.243        E(kin)=826.688       temperature=1031.000   |
 | Etotal =942.555    grad(E)=57.105     E(BOND)=205.413    E(ANGL)=349.652    |
 | E(IMPR)=79.518     E(VDW )=16.538     E(CDIH)=100.758    E(NOE )=190.676    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1774.971        E(kin)=790.139       temperature=985.417    |
 | Etotal =984.833    grad(E)=59.953     E(BOND)=208.023    E(ANGL)=399.075    |
 | E(IMPR)=97.256     E(VDW )=19.612     E(CDIH)=93.757     E(NOE )=167.109    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1792.017        E(kin)=780.824       temperature=973.800    |
 | Etotal =1011.194   grad(E)=58.330     E(BOND)=218.806    E(ANGL)=397.906    |
 | E(IMPR)=103.094    E(VDW )=21.120     E(CDIH)=102.773    E(NOE )=167.495    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1773.157        E(kin)=814.283       temperature=1015.529   |
 | Etotal =958.874    grad(E)=56.556     E(BOND)=229.788    E(ANGL)=355.153    |
 | E(IMPR)=89.101     E(VDW )=22.458     E(CDIH)=108.675    E(NOE )=153.699    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1710.458        E(kin)=814.717       temperature=1016.070   |
 | Etotal =895.741    grad(E)=58.831     E(BOND)=216.609    E(ANGL)=323.855    |
 | E(IMPR)=110.953    E(VDW )=21.028     E(CDIH)=114.851    E(NOE )=108.443    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1678.292        E(kin)=829.075       temperature=1033.977   |
 | Etotal =849.216    grad(E)=56.923     E(BOND)=201.618    E(ANGL)=336.007    |
 | E(IMPR)=86.313     E(VDW )=18.848     E(CDIH)=86.042     E(NOE )=120.389    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1650.543        E(kin)=796.698       temperature=993.598    |
 | Etotal =853.844    grad(E)=56.563     E(BOND)=209.471    E(ANGL)=354.537    |
 | E(IMPR)=86.555     E(VDW )=19.430     E(CDIH)=56.589     E(NOE )=127.261    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1569.220        E(kin)=861.563       temperature=1074.494   |
 | Etotal =707.657    grad(E)=51.083     E(BOND)=184.853    E(ANGL)=287.456    |
 | E(IMPR)=95.320     E(VDW )=18.806     E(CDIH)=51.727     E(NOE )=69.495     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1523.811        E(kin)=790.370       temperature=985.706    |
 | Etotal =733.440    grad(E)=55.568     E(BOND)=192.808    E(ANGL)=309.950    |
 | E(IMPR)=94.975     E(VDW )=19.265     E(CDIH)=46.992     E(NOE )=69.450     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1534.034        E(kin)=840.968       temperature=1048.809   |
 | Etotal =693.065    grad(E)=55.689     E(BOND)=191.493    E(ANGL)=279.636    |
 | E(IMPR)=76.815     E(VDW )=18.926     E(CDIH)=45.623     E(NOE )=80.572     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1549.521        E(kin)=803.342       temperature=1001.884   |
 | Etotal =746.179    grad(E)=54.344     E(BOND)=197.412    E(ANGL)=341.598    |
 | E(IMPR)=76.334     E(VDW )=21.738     E(CDIH)=34.486     E(NOE )=74.610     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1565.045        E(kin)=775.377       temperature=967.007    |
 | Etotal =789.668    grad(E)=56.460     E(BOND)=214.469    E(ANGL)=348.215    |
 | E(IMPR)=99.622     E(VDW )=24.526     E(CDIH)=47.158     E(NOE )=55.678     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1567.351        E(kin)=773.624       temperature=964.821    |
 | Etotal =793.727    grad(E)=56.053     E(BOND)=175.180    E(ANGL)=362.734    |
 | E(IMPR)=104.447    E(VDW )=28.923     E(CDIH)=42.569     E(NOE )=79.873     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1560.090        E(kin)=838.708       temperature=1045.991   |
 | Etotal =721.382    grad(E)=53.455     E(BOND)=180.473    E(ANGL)=338.939    |
 | E(IMPR)=103.488    E(VDW )=29.783     E(CDIH)=33.957     E(NOE )=34.743     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1533.090        E(kin)=801.175       temperature=999.182    |
 | Etotal =731.915    grad(E)=54.970     E(BOND)=196.977    E(ANGL)=332.635    |
 | E(IMPR)=100.011    E(VDW )=28.933     E(CDIH)=39.387     E(NOE )=33.973     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1501.554        E(kin)=801.196       temperature=999.207    |
 | Etotal =700.358    grad(E)=54.449     E(BOND)=207.007    E(ANGL)=279.740    |
 | E(IMPR)=92.339     E(VDW )=27.261     E(CDIH)=44.619     E(NOE )=49.393     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1506.316        E(kin)=801.716       temperature=999.856    |
 | Etotal =704.601    grad(E)=52.916     E(BOND)=182.267    E(ANGL)=330.193    |
 | E(IMPR)=98.291     E(VDW )=26.773     E(CDIH)=29.324     E(NOE )=37.752     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1518.858        E(kin)=836.382       temperature=1043.089   |
 | Etotal =682.476    grad(E)=54.792     E(BOND)=164.994    E(ANGL)=329.192    |
 | E(IMPR)=106.894    E(VDW )=29.592     E(CDIH)=30.779     E(NOE )=21.026     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1532.958        E(kin)=823.097       temperature=1026.522   |
 | Etotal =709.861    grad(E)=53.572     E(BOND)=181.028    E(ANGL)=327.716    |
 | E(IMPR)=113.283    E(VDW )=31.076     E(CDIH)=34.804     E(NOE )=21.954     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1554.874        E(kin)=786.085       temperature=980.362    |
 | Etotal =768.789    grad(E)=56.178     E(BOND)=210.601    E(ANGL)=367.372    |
 | E(IMPR)=84.459     E(VDW )=32.728     E(CDIH)=35.009     E(NOE )=38.620     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1571.116        E(kin)=840.032       temperature=1047.641   |
 | Etotal =731.084    grad(E)=53.546     E(BOND)=173.564    E(ANGL)=345.425    |
 | E(IMPR)=88.420     E(VDW )=33.886     E(CDIH)=41.226     E(NOE )=48.563     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1574.045        E(kin)=835.196       temperature=1041.610   |
 | Etotal =738.849    grad(E)=54.447     E(BOND)=209.050    E(ANGL)=328.794    |
 | E(IMPR)=88.647     E(VDW )=35.096     E(CDIH)=48.483     E(NOE )=28.779     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1574.723        E(kin)=816.858       temperature=1018.741   |
 | Etotal =757.865    grad(E)=53.802     E(BOND)=222.960    E(ANGL)=325.796    |
 | E(IMPR)=83.773     E(VDW )=35.058     E(CDIH)=73.828     E(NOE )=16.449     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1625.909        E(kin)=788.466       temperature=983.331    |
 | Etotal =837.443    grad(E)=56.034     E(BOND)=217.680    E(ANGL)=386.853    |
 | E(IMPR)=95.772     E(VDW )=31.264     E(CDIH)=78.604     E(NOE )=27.269     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1576.609        E(kin)=825.865       temperature=1029.973   |
 | Etotal =750.744    grad(E)=54.201     E(BOND)=179.185    E(ANGL)=368.804    |
 | E(IMPR)=95.471     E(VDW )=28.869     E(CDIH)=67.066     E(NOE )=11.348     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1603.330        E(kin)=792.101       temperature=987.864    |
 | Etotal =811.229    grad(E)=54.240     E(BOND)=181.505    E(ANGL)=416.610    |
 | E(IMPR)=92.128     E(VDW )=30.409     E(CDIH)=67.070     E(NOE )=23.508     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1589.685        E(kin)=797.291       temperature=994.337    |
 | Etotal =792.394    grad(E)=55.326     E(BOND)=212.415    E(ANGL)=337.471    |
 | E(IMPR)=81.273     E(VDW )=31.538     E(CDIH)=99.956     E(NOE )=29.741     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1582.276        E(kin)=805.596       temperature=1004.695   |
 | Etotal =776.679    grad(E)=55.757     E(BOND)=214.269    E(ANGL)=302.929    |
 | E(IMPR)=81.838     E(VDW )=33.189     E(CDIH)=102.235    E(NOE )=42.219     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1551.031        E(kin)=817.974       temperature=1020.132   |
 | Etotal =733.057    grad(E)=54.310     E(BOND)=175.197    E(ANGL)=341.696    |
 | E(IMPR)=67.001     E(VDW )=34.479     E(CDIH)=85.673     E(NOE )=29.012     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1593.492        E(kin)=814.202       temperature=1015.428   |
 | Etotal =779.290    grad(E)=55.742     E(BOND)=175.560    E(ANGL)=337.757    |
 | E(IMPR)=94.506     E(VDW )=37.341     E(CDIH)=111.371    E(NOE )=22.755     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1599.668        E(kin)=814.451       temperature=1015.738   |
 | Etotal =785.217    grad(E)=55.285     E(BOND)=201.667    E(ANGL)=341.707    |
 | E(IMPR)=82.710     E(VDW )=37.139     E(CDIH)=94.029     E(NOE )=27.965     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1601.921        E(kin)=826.415       temperature=1030.659   |
 | Etotal =775.507    grad(E)=56.074     E(BOND)=200.926    E(ANGL)=325.830    |
 | E(IMPR)=100.893    E(VDW )=34.364     E(CDIH)=84.259     E(NOE )=29.235     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1595.769        E(kin)=793.679       temperature=989.833    |
 | Etotal =802.089    grad(E)=54.190     E(BOND)=201.120    E(ANGL)=370.288    |
 | E(IMPR)=103.456    E(VDW )=32.010     E(CDIH)=59.424     E(NOE )=35.791     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1568.569        E(kin)=827.247       temperature=1031.697   |
 | Etotal =741.322    grad(E)=56.034     E(BOND)=176.797    E(ANGL)=360.522    |
 | E(IMPR)=95.299     E(VDW )=32.864     E(CDIH)=53.285     E(NOE )=22.555     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1535.964        E(kin)=781.031       temperature=974.059    |
 | Etotal =754.932    grad(E)=55.504     E(BOND)=202.900    E(ANGL)=361.649    |
 | E(IMPR)=63.792     E(VDW )=34.029     E(CDIH)=65.851     E(NOE )=26.712     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1567.202        E(kin)=776.619       temperature=968.557    |
 | Etotal =790.582    grad(E)=57.681     E(BOND)=219.143    E(ANGL)=337.513    |
 | E(IMPR)=114.134    E(VDW )=31.722     E(CDIH)=58.025     E(NOE )=30.045     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1548.836        E(kin)=808.346       temperature=1008.124   |
 | Etotal =740.491    grad(E)=54.585     E(BOND)=188.726    E(ANGL)=346.520    |
 | E(IMPR)=85.382     E(VDW )=31.497     E(CDIH)=54.142     E(NOE )=34.224     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1539.330        E(kin)=833.076       temperature=1038.966   |
 | Etotal =706.254    grad(E)=54.333     E(BOND)=188.510    E(ANGL)=316.325    |
 | E(IMPR)=101.264    E(VDW )=30.998     E(CDIH)=38.672     E(NOE )=30.485     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1558.947        E(kin)=822.267       temperature=1025.486   |
 | Etotal =736.680    grad(E)=53.025     E(BOND)=173.848    E(ANGL)=352.798    |
 | E(IMPR)=97.180     E(VDW )=31.987     E(CDIH)=41.677     E(NOE )=39.191     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1554.279        E(kin)=808.719       temperature=1008.589   |
 | Etotal =745.561    grad(E)=56.350     E(BOND)=222.045    E(ANGL)=316.548    |
 | E(IMPR)=94.486     E(VDW )=29.716     E(CDIH)=43.868     E(NOE )=38.897     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1556.525        E(kin)=807.886       temperature=1007.551   |
 | Etotal =748.639    grad(E)=53.250     E(BOND)=212.234    E(ANGL)=344.200    |
 | E(IMPR)=98.912     E(VDW )=27.909     E(CDIH)=34.659     E(NOE )=30.725     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1549.946        E(kin)=820.442       temperature=1023.210   |
 | Etotal =729.504    grad(E)=55.935     E(BOND)=203.798    E(ANGL)=307.111    |
 | E(IMPR)=83.844     E(VDW )=28.393     E(CDIH)=85.109     E(NOE )=21.249     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1578.929        E(kin)=782.586       temperature=975.998    |
 | Etotal =796.343    grad(E)=58.112     E(BOND)=233.248    E(ANGL)=329.477    |
 | E(IMPR)=91.277     E(VDW )=24.737     E(CDIH)=68.796     E(NOE )=48.808     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1584.140        E(kin)=798.305       temperature=995.601    |
 | Etotal =785.835    grad(E)=56.473     E(BOND)=200.462    E(ANGL)=367.185    |
 | E(IMPR)=109.647    E(VDW )=28.138     E(CDIH)=47.781     E(NOE )=32.622     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1560.309        E(kin)=807.072       temperature=1006.536   |
 | Etotal =753.237    grad(E)=56.541     E(BOND)=210.067    E(ANGL)=334.006    |
 | E(IMPR)=130.788    E(VDW )=28.815     E(CDIH)=29.684     E(NOE )=19.877     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1580.006        E(kin)=759.263       temperature=946.911    |
 | Etotal =820.743    grad(E)=60.465     E(BOND)=243.391    E(ANGL)=377.684    |
 | E(IMPR)=92.197     E(VDW )=28.149     E(CDIH)=57.248     E(NOE )=22.074     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1597.561        E(kin)=799.100       temperature=996.593    |
 | Etotal =798.461    grad(E)=56.139     E(BOND)=206.186    E(ANGL)=371.045    |
 | E(IMPR)=87.663     E(VDW )=26.986     E(CDIH)=74.274     E(NOE )=32.307     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1571.833        E(kin)=819.577       temperature=1022.131   |
 | Etotal =752.256    grad(E)=55.623     E(BOND)=213.310    E(ANGL)=333.451    |
 | E(IMPR)=100.189    E(VDW )=26.737     E(CDIH)=55.781     E(NOE )=22.789     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1563.778        E(kin)=813.094       temperature=1014.046   |
 | Etotal =750.684    grad(E)=55.800     E(BOND)=202.837    E(ANGL)=357.250    |
 | E(IMPR)=90.064     E(VDW )=28.167     E(CDIH)=56.340     E(NOE )=16.026     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1531.359        E(kin)=801.920       temperature=1000.110   |
 | Etotal =729.440    grad(E)=57.549     E(BOND)=226.238    E(ANGL)=330.772    |
 | E(IMPR)=83.260     E(VDW )=27.718     E(CDIH)=55.754     E(NOE )=5.697      |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1591.134        E(kin)=740.106       temperature=923.019    |
 | Etotal =851.028    grad(E)=59.874     E(BOND)=238.292    E(ANGL)=390.829    |
 | E(IMPR)=115.473    E(VDW )=26.151     E(CDIH)=49.332     E(NOE )=30.951     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1587.608        E(kin)=800.856       temperature=998.784    |
 | Etotal =786.752    grad(E)=58.088     E(BOND)=218.667    E(ANGL)=366.250    |
 | E(IMPR)=103.204    E(VDW )=26.140     E(CDIH)=51.665     E(NOE )=20.827     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1617.077        E(kin)=771.743       temperature=962.475    |
 | Etotal =845.334    grad(E)=57.009     E(BOND)=232.648    E(ANGL)=365.812    |
 | E(IMPR)=124.505    E(VDW )=25.156     E(CDIH)=64.080     E(NOE )=33.134     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1598.578        E(kin)=844.695       temperature=1053.457   |
 | Etotal =753.883    grad(E)=57.740     E(BOND)=189.342    E(ANGL)=364.711    |
 | E(IMPR)=108.703    E(VDW )=24.876     E(CDIH)=57.237     E(NOE )=9.015      |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1580.421        E(kin)=788.909       temperature=983.883    |
 | Etotal =791.512    grad(E)=56.433     E(BOND)=215.059    E(ANGL)=396.612    |
 | E(IMPR)=85.290     E(VDW )=23.810     E(CDIH)=50.246     E(NOE )=20.494     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1598.310        E(kin)=802.599       temperature=1000.957   |
 | Etotal =795.712    grad(E)=56.720     E(BOND)=190.795    E(ANGL)=418.170    |
 | E(IMPR)=84.030     E(VDW )=22.922     E(CDIH)=49.558     E(NOE )=30.237     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1540.205        E(kin)=739.995       temperature=922.880    |
 | Etotal =800.210    grad(E)=61.053     E(BOND)=250.627    E(ANGL)=351.820    |
 | E(IMPR)=98.297     E(VDW )=22.343     E(CDIH)=53.875     E(NOE )=23.248     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1576.252        E(kin)=798.270       temperature=995.558    |
 | Etotal =777.983    grad(E)=57.494     E(BOND)=219.914    E(ANGL)=357.083    |
 | E(IMPR)=109.622    E(VDW )=22.480     E(CDIH)=54.306     E(NOE )=14.577     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1564.327        E(kin)=826.632       temperature=1030.929   |
 | Etotal =737.696    grad(E)=55.322     E(BOND)=199.390    E(ANGL)=367.666    |
 | E(IMPR)=87.221     E(VDW )=20.005     E(CDIH)=47.068     E(NOE )=16.347     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1572.123        E(kin)=777.768       temperature=969.989    |
 | Etotal =794.355    grad(E)=59.258     E(BOND)=229.050    E(ANGL)=407.975    |
 | E(IMPR)=63.112     E(VDW )=20.147     E(CDIH)=48.769     E(NOE )=25.303     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1564.453        E(kin)=780.796       temperature=973.766    |
 | Etotal =783.657    grad(E)=57.822     E(BOND)=204.275    E(ANGL)=425.391    |
 | E(IMPR)=70.621     E(VDW )=19.121     E(CDIH)=45.582     E(NOE )=18.667     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1547.906        E(kin)=765.518       temperature=954.712    |
 | Etotal =782.388    grad(E)=56.497     E(BOND)=212.090    E(ANGL)=407.904    |
 | E(IMPR)=84.722     E(VDW )=17.576     E(CDIH)=37.970     E(NOE )=22.126     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1533.337        E(kin)=800.726       temperature=998.621    |
 | Etotal =732.611    grad(E)=57.473     E(BOND)=192.082    E(ANGL)=384.162    |
 | E(IMPR)=72.967     E(VDW )=14.859     E(CDIH)=25.710     E(NOE )=42.830     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1552.299        E(kin)=822.125       temperature=1025.309   |
 | Etotal =730.174    grad(E)=56.700     E(BOND)=190.217    E(ANGL)=391.426    |
 | E(IMPR)=81.552     E(VDW )=14.358     E(CDIH)=27.971     E(NOE )=24.650     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1592.375        E(kin)=798.347       temperature=995.654    |
 | Etotal =794.028    grad(E)=61.124     E(BOND)=238.251    E(ANGL)=362.218    |
 | E(IMPR)=95.472     E(VDW )=16.130     E(CDIH)=46.373     E(NOE )=35.585     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1581.244        E(kin)=794.924       temperature=991.386    |
 | Etotal =786.320    grad(E)=59.026     E(BOND)=199.340    E(ANGL)=410.507    |
 | E(IMPR)=88.263     E(VDW )=17.296     E(CDIH)=52.783     E(NOE )=18.130     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1575.735        E(kin)=814.060       temperature=1015.251   |
 | Etotal =761.675    grad(E)=57.728     E(BOND)=245.436    E(ANGL)=359.299    |
 | E(IMPR)=69.888     E(VDW )=15.785     E(CDIH)=52.318     E(NOE )=18.950     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1549.356        E(kin)=804.437       temperature=1003.250   |
 | Etotal =744.919    grad(E)=59.833     E(BOND)=240.195    E(ANGL)=346.243    |
 | E(IMPR)=76.202     E(VDW )=16.550     E(CDIH)=45.364     E(NOE )=20.366     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1537.492        E(kin)=811.724       temperature=1012.337   |
 | Etotal =725.768    grad(E)=58.732     E(BOND)=206.105    E(ANGL)=357.582    |
 | E(IMPR)=79.502     E(VDW )=18.483     E(CDIH)=30.043     E(NOE )=34.053     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1528.929        E(kin)=759.503       temperature=947.211    |
 | Etotal =769.425    grad(E)=59.057     E(BOND)=222.777    E(ANGL)=394.331    |
 | E(IMPR)=90.083     E(VDW )=19.776     E(CDIH)=30.400     E(NOE )=12.058     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1543.139        E(kin)=797.437       temperature=994.519    |
 | Etotal =745.703    grad(E)=55.060     E(BOND)=214.748    E(ANGL)=352.272    |
 | E(IMPR)=97.799     E(VDW )=21.725     E(CDIH)=44.714     E(NOE )=14.444     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1577.398        E(kin)=827.886       temperature=1032.494   |
 | Etotal =749.512    grad(E)=58.909     E(BOND)=205.908    E(ANGL)=369.648    |
 | E(IMPR)=78.016     E(VDW )=20.686     E(CDIH)=40.356     E(NOE )=34.896     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1576.860        E(kin)=804.150       temperature=1002.891   |
 | Etotal =772.710    grad(E)=57.547     E(BOND)=205.559    E(ANGL)=378.199    |
 | E(IMPR)=92.043     E(VDW )=19.276     E(CDIH)=47.123     E(NOE )=30.511     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1603.222        E(kin)=855.528       temperature=1066.968   |
 | Etotal =747.694    grad(E)=60.729     E(BOND)=234.317    E(ANGL)=336.337    |
 | E(IMPR)=103.996    E(VDW )=22.976     E(CDIH)=33.857     E(NOE )=16.211     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1550.633        E(kin)=826.615       temperature=1030.909   |
 | Etotal =724.018    grad(E)=59.633     E(BOND)=212.199    E(ANGL)=345.992    |
 | E(IMPR)=85.532     E(VDW )=24.387     E(CDIH)=31.661     E(NOE )=24.248     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1552.526        E(kin)=765.701       temperature=954.940    |
 | Etotal =786.825    grad(E)=59.505     E(BOND)=227.611    E(ANGL)=392.166    |
 | E(IMPR)=85.499     E(VDW )=25.882     E(CDIH)=32.082     E(NOE )=23.585     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1585.730        E(kin)=843.860       temperature=1052.415   |
 | Etotal =741.870    grad(E)=59.211     E(BOND)=218.125    E(ANGL)=378.836    |
 | E(IMPR)=66.216     E(VDW )=25.018     E(CDIH)=35.785     E(NOE )=17.890     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1575.220        E(kin)=802.419       temperature=1000.733   |
 | Etotal =772.800    grad(E)=62.908     E(BOND)=254.860    E(ANGL)=379.286    |
 | E(IMPR)=70.333     E(VDW )=20.196     E(CDIH)=25.435     E(NOE )=22.690     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1574.678        E(kin)=782.282       temperature=975.619    |
 | Etotal =792.395    grad(E)=60.487     E(BOND)=245.626    E(ANGL)=375.055    |
 | E(IMPR)=78.987     E(VDW )=21.439     E(CDIH)=29.861     E(NOE )=41.428     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1600.180        E(kin)=805.751       temperature=1004.888   |
 | Etotal =794.429    grad(E)=62.423     E(BOND)=243.132    E(ANGL)=369.323    |
 | E(IMPR)=96.785     E(VDW )=21.914     E(CDIH)=25.154     E(NOE )=38.122     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1598.978        E(kin)=797.872       temperature=995.062    |
 | Etotal =801.105    grad(E)=64.221     E(BOND)=250.318    E(ANGL)=382.426    |
 | E(IMPR)=92.067     E(VDW )=20.072     E(CDIH)=42.404     E(NOE )=13.818     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1631.336        E(kin)=806.438       temperature=1005.745   |
 | Etotal =824.897    grad(E)=62.949     E(BOND)=237.216    E(ANGL)=422.956    |
 | E(IMPR)=77.285     E(VDW )=17.773     E(CDIH)=45.326     E(NOE )=24.342     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1622.317        E(kin)=807.960       temperature=1007.643   |
 | Etotal =814.357    grad(E)=62.924     E(BOND)=257.960    E(ANGL)=393.241    |
 | E(IMPR)=88.076     E(VDW )=16.114     E(CDIH)=34.163     E(NOE )=24.803     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1591.501        E(kin)=778.719       temperature=971.175    |
 | Etotal =812.782    grad(E)=61.262     E(BOND)=264.583    E(ANGL)=385.340    |
 | E(IMPR)=90.062     E(VDW )=17.978     E(CDIH)=34.245     E(NOE )=20.574     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1611.494        E(kin)=786.349       temperature=980.691    |
 | Etotal =825.145    grad(E)=65.974     E(BOND)=272.616    E(ANGL)=375.347    |
 | E(IMPR)=85.470     E(VDW )=19.443     E(CDIH)=36.478     E(NOE )=35.792     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1580.915        E(kin)=802.327       temperature=1000.618   |
 | Etotal =778.588    grad(E)=61.407     E(BOND)=242.723    E(ANGL)=364.893    |
 | E(IMPR)=76.802     E(VDW )=20.124     E(CDIH)=44.204     E(NOE )=29.842     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1622.601        E(kin)=799.267       temperature=996.801    |
 | Etotal =823.334    grad(E)=65.366     E(BOND)=252.421    E(ANGL)=386.058    |
 | E(IMPR)=98.148     E(VDW )=19.805     E(CDIH)=45.590     E(NOE )=21.314     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1632.035        E(kin)=817.044       temperature=1018.972   |
 | Etotal =814.991    grad(E)=64.137     E(BOND)=268.307    E(ANGL)=392.908    |
 | E(IMPR)=79.297     E(VDW )=20.547     E(CDIH)=41.963     E(NOE )=11.969     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1618.794        E(kin)=808.922       temperature=1008.843   |
 | Etotal =809.871    grad(E)=59.812     E(BOND)=219.873    E(ANGL)=436.370    |
 | E(IMPR)=67.105     E(VDW )=21.392     E(CDIH)=42.793     E(NOE )=22.337     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1622.556        E(kin)=778.463       temperature=970.856    |
 | Etotal =844.093    grad(E)=65.765     E(BOND)=278.983    E(ANGL)=395.654    |
 | E(IMPR)=87.686     E(VDW )=19.634     E(CDIH)=45.667     E(NOE )=16.469     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1601.328        E(kin)=832.698       temperature=1038.495   |
 | Etotal =768.630    grad(E)=63.640     E(BOND)=272.237    E(ANGL)=344.515    |
 | E(IMPR)=76.133     E(VDW )=19.035     E(CDIH)=37.352     E(NOE )=19.358     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1595.895        E(kin)=777.722       temperature=969.932    |
 | Etotal =818.173    grad(E)=64.557     E(BOND)=274.379    E(ANGL)=376.899    |
 | E(IMPR)=86.196     E(VDW )=19.273     E(CDIH)=41.459     E(NOE )=19.968     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1650.149        E(kin)=796.598       temperature=993.474    |
 | Etotal =853.550    grad(E)=63.483     E(BOND)=244.702    E(ANGL)=436.044    |
 | E(IMPR)=69.221     E(VDW )=21.596     E(CDIH)=54.727     E(NOE )=27.260     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1655.546        E(kin)=810.446       temperature=1010.744   |
 | Etotal =845.100    grad(E)=61.988     E(BOND)=240.944    E(ANGL)=401.273    |
 | E(IMPR)=92.460     E(VDW )=22.866     E(CDIH)=51.952     E(NOE )=35.606     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1636.130        E(kin)=773.109       temperature=964.178    |
 | Etotal =863.021    grad(E)=63.775     E(BOND)=275.338    E(ANGL)=401.305    |
 | E(IMPR)=73.411     E(VDW )=24.789     E(CDIH)=55.359     E(NOE )=32.820     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1602.983        E(kin)=778.025       temperature=970.310    |
 | Etotal =824.958    grad(E)=64.661     E(BOND)=293.381    E(ANGL)=354.307    |
 | E(IMPR)=93.627     E(VDW )=27.471     E(CDIH)=45.114     E(NOE )=11.058     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1640.428        E(kin)=760.698       temperature=948.701    |
 | Etotal =879.730    grad(E)=68.826     E(BOND)=295.167    E(ANGL)=417.018    |
 | E(IMPR)=73.816     E(VDW )=29.276     E(CDIH)=50.878     E(NOE )=13.576     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1632.569        E(kin)=814.389       temperature=1015.661   |
 | Etotal =818.179    grad(E)=63.928     E(BOND)=277.473    E(ANGL)=365.084    |
 | E(IMPR)=83.588     E(VDW )=28.408     E(CDIH)=43.950     E(NOE )=19.675     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1631.911        E(kin)=770.583       temperature=961.028    |
 | Etotal =861.329    grad(E)=67.437     E(BOND)=251.677    E(ANGL)=413.291    |
 | E(IMPR)=91.424     E(VDW )=29.316     E(CDIH)=49.801     E(NOE )=25.820     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1634.331        E(kin)=824.047       temperature=1027.706   |
 | Etotal =810.283    grad(E)=63.467     E(BOND)=267.294    E(ANGL)=380.707    |
 | E(IMPR)=75.525     E(VDW )=28.510     E(CDIH)=45.067     E(NOE )=13.181     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1616.233        E(kin)=793.937       temperature=990.154    |
 | Etotal =822.296    grad(E)=63.733     E(BOND)=264.970    E(ANGL)=375.777    |
 | E(IMPR)=96.903     E(VDW )=27.072     E(CDIH)=42.306     E(NOE )=15.268     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1629.963        E(kin)=788.679       temperature=983.596    |
 | Etotal =841.284    grad(E)=65.013     E(BOND)=282.320    E(ANGL)=383.921    |
 | E(IMPR)=85.967     E(VDW )=25.197     E(CDIH)=45.986     E(NOE )=17.893     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1595.540        E(kin)=788.916       temperature=983.892    |
 | Etotal =806.624    grad(E)=65.482     E(BOND)=273.912    E(ANGL)=361.385    |
 | E(IMPR)=85.644     E(VDW )=22.782     E(CDIH)=41.494     E(NOE )=21.407     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1597.683        E(kin)=784.974       temperature=978.976    |
 | Etotal =812.709    grad(E)=62.170     E(BOND)=253.903    E(ANGL)=385.786    |
 | E(IMPR)=87.170     E(VDW )=22.343     E(CDIH)=43.630     E(NOE )=19.877     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1609.846        E(kin)=804.707       temperature=1003.586   |
 | Etotal =805.139    grad(E)=64.893     E(BOND)=252.115    E(ANGL)=380.845    |
 | E(IMPR)=91.092     E(VDW )=20.555     E(CDIH)=48.981     E(NOE )=11.552     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1605.868        E(kin)=831.000       temperature=1036.378   |
 | Etotal =774.868    grad(E)=60.111     E(BOND)=218.433    E(ANGL)=394.936    |
 | E(IMPR)=78.452     E(VDW )=16.634     E(CDIH)=46.637     E(NOE )=19.775     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1615.777        E(kin)=790.166       temperature=985.452    |
 | Etotal =825.611    grad(E)=65.420     E(BOND)=262.911    E(ANGL)=416.195    |
 | E(IMPR)=78.802     E(VDW )=15.240     E(CDIH)=37.491     E(NOE )=14.972     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1640.738        E(kin)=837.550       temperature=1044.546   |
 | Etotal =803.188    grad(E)=64.853     E(BOND)=279.745    E(ANGL)=363.407    |
 | E(IMPR)=82.930     E(VDW )=14.258     E(CDIH)=42.153     E(NOE )=20.694     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1596.508        E(kin)=795.440       temperature=992.029    |
 | Etotal =801.068    grad(E)=61.441     E(BOND)=272.443    E(ANGL)=362.118    |
 | E(IMPR)=84.354     E(VDW )=15.946     E(CDIH)=43.347     E(NOE )=22.861     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1605.551        E(kin)=790.246       temperature=985.551    |
 | Etotal =815.305    grad(E)=63.764     E(BOND)=280.024    E(ANGL)=368.282    |
 | E(IMPR)=99.831     E(VDW )=19.576     E(CDIH)=27.815     E(NOE )=19.777     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1638.987        E(kin)=794.482       temperature=990.834    |
 | Etotal =844.505    grad(E)=65.916     E(BOND)=270.190    E(ANGL)=414.581    |
 | E(IMPR)=75.508     E(VDW )=23.724     E(CDIH)=32.033     E(NOE )=28.467     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1641.092        E(kin)=797.764       temperature=994.927    |
 | Etotal =843.329    grad(E)=64.543     E(BOND)=285.117    E(ANGL)=395.427    |
 | E(IMPR)=79.332     E(VDW )=26.979     E(CDIH)=44.641     E(NOE )=11.833     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1647.227        E(kin)=802.141       temperature=1000.386   |
 | Etotal =845.086    grad(E)=63.933     E(BOND)=301.816    E(ANGL)=361.500    |
 | E(IMPR)=90.454     E(VDW )=27.721     E(CDIH)=43.543     E(NOE )=20.052     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1617.038        E(kin)=781.555       temperature=974.712    |
 | Etotal =835.483    grad(E)=65.301     E(BOND)=294.697    E(ANGL)=374.386    |
 | E(IMPR)=90.545     E(VDW )=27.253     E(CDIH)=42.578     E(NOE )=6.025      |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1604.991        E(kin)=810.154       temperature=1010.380   |
 | Etotal =794.837    grad(E)=62.877     E(BOND)=238.124    E(ANGL)=404.111    |
 | E(IMPR)=68.117     E(VDW )=24.869     E(CDIH)=45.566     E(NOE )=14.050     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1594.719        E(kin)=795.585       temperature=992.210    |
 | Etotal =799.134    grad(E)=64.056     E(BOND)=247.202    E(ANGL)=369.279    |
 | E(IMPR)=103.409    E(VDW )=23.496     E(CDIH)=41.675     E(NOE )=14.073     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1619.649        E(kin)=795.328       temperature=991.890    |
 | Etotal =824.320    grad(E)=63.284     E(BOND)=267.155    E(ANGL)=385.798    |
 | E(IMPR)=82.814     E(VDW )=22.980     E(CDIH)=48.512     E(NOE )=17.063     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1615.216        E(kin)=809.893       temperature=1010.054   |
 | Etotal =805.323    grad(E)=65.097     E(BOND)=280.327    E(ANGL)=368.299    |
 | E(IMPR)=80.744     E(VDW )=21.538     E(CDIH)=40.897     E(NOE )=13.518     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1602.325        E(kin)=768.226       temperature=958.089    |
 | Etotal =834.099    grad(E)=64.613     E(BOND)=272.772    E(ANGL)=405.148    |
 | E(IMPR)=69.429     E(VDW )=21.118     E(CDIH)=47.411     E(NOE )=18.220     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1624.157        E(kin)=810.241       temperature=1010.487   |
 | Etotal =813.917    grad(E)=63.604     E(BOND)=260.529    E(ANGL)=351.477    |
 | E(IMPR)=92.864     E(VDW )=20.243     E(CDIH)=53.310     E(NOE )=35.494     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1584.353        E(kin)=799.127       temperature=996.627    |
 | Etotal =785.226    grad(E)=62.964     E(BOND)=262.582    E(ANGL)=354.831    |
 | E(IMPR)=85.637     E(VDW )=18.814     E(CDIH)=47.663     E(NOE )=15.699     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1623.782        E(kin)=817.984       temperature=1020.144   |
 | Etotal =805.799    grad(E)=63.682     E(BOND)=269.133    E(ANGL)=375.521    |
 | E(IMPR)=74.209     E(VDW )=20.152     E(CDIH)=49.869     E(NOE )=16.915     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1634.546        E(kin)=759.324       temperature=946.987    |
 | Etotal =875.222    grad(E)=68.228     E(BOND)=289.178    E(ANGL)=413.515    |
 | E(IMPR)=74.646     E(VDW )=20.983     E(CDIH)=56.926     E(NOE )=19.973     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1616.700        E(kin)=825.103       temperature=1029.023   |
 | Etotal =791.597    grad(E)=62.195     E(BOND)=253.635    E(ANGL)=374.798    |
 | E(IMPR)=64.283     E(VDW )=24.564     E(CDIH)=47.104     E(NOE )=27.214     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1633.423        E(kin)=836.487       temperature=1043.221   |
 | Etotal =796.936    grad(E)=62.556     E(BOND)=244.006    E(ANGL)=397.622    |
 | E(IMPR)=65.754     E(VDW )=25.648     E(CDIH)=44.764     E(NOE )=19.144     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1621.047        E(kin)=804.435       temperature=1003.246   |
 | Etotal =816.613    grad(E)=63.225     E(BOND)=302.723    E(ANGL)=331.913    |
 | E(IMPR)=76.926     E(VDW )=24.148     E(CDIH)=46.935     E(NOE )=33.968     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1597.393        E(kin)=804.607       temperature=1003.462   |
 | Etotal =792.786    grad(E)=62.264     E(BOND)=222.891    E(ANGL)=397.157    |
 | E(IMPR)=70.181     E(VDW )=21.414     E(CDIH)=48.317     E(NOE )=32.826     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1652.011        E(kin)=796.854       temperature=993.792    |
 | Etotal =855.157    grad(E)=64.100     E(BOND)=266.395    E(ANGL)=410.508    |
 | E(IMPR)=73.763     E(VDW )=18.735     E(CDIH)=55.132     E(NOE )=30.623     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1659.934        E(kin)=805.037       temperature=1003.998   |
 | Etotal =854.897    grad(E)=65.793     E(BOND)=280.757    E(ANGL)=383.089    |
 | E(IMPR)=90.376     E(VDW )=17.724     E(CDIH)=54.743     E(NOE )=28.208     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1628.836        E(kin)=787.462       temperature=982.079    |
 | Etotal =841.374    grad(E)=64.839     E(BOND)=252.009    E(ANGL)=413.761    |
 | E(IMPR)=85.833     E(VDW )=18.250     E(CDIH)=48.570     E(NOE )=22.951     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1612.342        E(kin)=773.408       temperature=964.551    |
 | Etotal =838.934    grad(E)=64.725     E(BOND)=276.632    E(ANGL)=396.977    |
 | E(IMPR)=75.115     E(VDW )=20.648     E(CDIH)=43.670     E(NOE )=25.892     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1621.495        E(kin)=807.517       temperature=1007.090   |
 | Etotal =813.978    grad(E)=61.955     E(BOND)=250.974    E(ANGL)=376.632    |
 | E(IMPR)=97.405     E(VDW )=21.629     E(CDIH)=51.643     E(NOE )=15.695     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1637.706        E(kin)=825.227       temperature=1029.178   |
 | Etotal =812.479    grad(E)=61.306     E(BOND)=259.901    E(ANGL)=376.034    |
 | E(IMPR)=79.319     E(VDW )=24.058     E(CDIH)=50.583     E(NOE )=22.583     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1605.166        E(kin)=814.571       temperature=1015.888   |
 | Etotal =790.594    grad(E)=61.723     E(BOND)=269.676    E(ANGL)=352.407    |
 | E(IMPR)=73.306     E(VDW )=25.662     E(CDIH)=39.953     E(NOE )=29.591     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1634.274        E(kin)=836.106       temperature=1042.745   |
 | Etotal =798.168    grad(E)=63.762     E(BOND)=251.436    E(ANGL)=392.290    |
 | E(IMPR)=68.322     E(VDW )=24.309     E(CDIH)=39.809     E(NOE )=22.002     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1619.286        E(kin)=851.236       temperature=1061.614   |
 | Etotal =768.051    grad(E)=61.112     E(BOND)=222.074    E(ANGL)=397.337    |
 | E(IMPR)=81.520     E(VDW )=22.143     E(CDIH)=28.893     E(NOE )=16.084     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1597.794        E(kin)=740.994       temperature=924.127    |
 | Etotal =856.800    grad(E)=61.932     E(BOND)=285.319    E(ANGL)=385.675    |
 | E(IMPR)=89.707     E(VDW )=20.158     E(CDIH)=48.294     E(NOE )=27.646     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1605.088        E(kin)=856.999       temperature=1068.802   |
 | Etotal =748.089    grad(E)=60.217     E(BOND)=250.215    E(ANGL)=348.296    |
 | E(IMPR)=75.275     E(VDW )=19.114     E(CDIH)=43.055     E(NOE )=12.134     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1613.967        E(kin)=820.962       temperature=1023.859   |
 | Etotal =793.005    grad(E)=60.066     E(BOND)=262.736    E(ANGL)=360.200    |
 | E(IMPR)=86.944     E(VDW )=17.493     E(CDIH)=38.680     E(NOE )=26.952     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1605.220        E(kin)=800.899       temperature=998.837    |
 | Etotal =804.321    grad(E)=63.610     E(BOND)=253.694    E(ANGL)=388.150    |
 | E(IMPR)=93.088     E(VDW )=16.509     E(CDIH)=39.214     E(NOE )=13.666     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1587.435        E(kin)=757.692       temperature=944.952    |
 | Etotal =829.743    grad(E)=63.857     E(BOND)=255.040    E(ANGL)=408.086    |
 | E(IMPR)=100.006    E(VDW )=15.159     E(CDIH)=37.339     E(NOE )=14.113     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1594.013        E(kin)=808.474       temperature=1008.284   |
 | Etotal =785.539    grad(E)=63.484     E(BOND)=261.812    E(ANGL)=369.561    |
 | E(IMPR)=69.688     E(VDW )=17.875     E(CDIH)=44.163     E(NOE )=22.439     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1616.179        E(kin)=788.846       temperature=983.805    |
 | Etotal =827.333    grad(E)=63.013     E(BOND)=256.848    E(ANGL)=394.125    |
 | E(IMPR)=93.204     E(VDW )=18.261     E(CDIH)=35.623     E(NOE )=29.271     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1634.603        E(kin)=802.026       temperature=1000.242   |
 | Etotal =832.577    grad(E)=60.738     E(BOND)=257.849    E(ANGL)=385.745    |
 | E(IMPR)=105.412    E(VDW )=20.008     E(CDIH)=34.499     E(NOE )=29.063     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1649.218        E(kin)=838.956       temperature=1046.300   |
 | Etotal =810.262    grad(E)=61.546     E(BOND)=267.835    E(ANGL)=363.506    |
 | E(IMPR)=96.919     E(VDW )=18.195     E(CDIH)=34.715     E(NOE )=29.092     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1596.853        E(kin)=814.826       temperature=1016.206   |
 | Etotal =782.027    grad(E)=60.447     E(BOND)=262.729    E(ANGL)=384.934    |
 | E(IMPR)=70.869     E(VDW )=15.686     E(CDIH)=29.969     E(NOE )=17.839     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1592.721        E(kin)=789.565       temperature=984.702    |
 | Etotal =803.157    grad(E)=64.628     E(BOND)=276.030    E(ANGL)=380.459    |
 | E(IMPR)=76.448     E(VDW )=16.421     E(CDIH)=35.131     E(NOE )=18.667     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1596.933        E(kin)=788.463       temperature=983.327    |
 | Etotal =808.470    grad(E)=63.618     E(BOND)=282.973    E(ANGL)=376.124    |
 | E(IMPR)=87.387     E(VDW )=15.740     E(CDIH)=36.352     E(NOE )=9.894      |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1620.707        E(kin)=802.038       temperature=1000.258   |
 | Etotal =818.668    grad(E)=62.852     E(BOND)=255.933    E(ANGL)=398.458    |
 | E(IMPR)=107.614    E(VDW )=15.793     E(CDIH)=27.647     E(NOE )=13.224     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1598.810        E(kin)=821.222       temperature=1024.182   |
 | Etotal =777.589    grad(E)=63.400     E(BOND)=262.289    E(ANGL)=374.529    |
 | E(IMPR)=75.521     E(VDW )=16.977     E(CDIH)=28.193     E(NOE )=20.079     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1624.613        E(kin)=837.262       temperature=1044.187   |
 | Etotal =787.351    grad(E)=64.167     E(BOND)=246.067    E(ANGL)=390.605    |
 | E(IMPR)=84.129     E(VDW )=18.824     E(CDIH)=30.764     E(NOE )=16.962     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1604.113        E(kin)=793.344       temperature=989.414    |
 | Etotal =810.769    grad(E)=63.919     E(BOND)=285.268    E(ANGL)=381.584    |
 | E(IMPR)=83.488     E(VDW )=20.043     E(CDIH)=28.917     E(NOE )=11.469     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1628.492        E(kin)=822.672       temperature=1025.991   |
 | Etotal =805.820    grad(E)=63.448     E(BOND)=263.561    E(ANGL)=369.776    |
 | E(IMPR)=94.134     E(VDW )=20.953     E(CDIH)=36.085     E(NOE )=21.310     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1605.976        E(kin)=828.493       temperature=1033.251   |
 | Etotal =777.483    grad(E)=62.183     E(BOND)=268.510    E(ANGL)=362.549    |
 | E(IMPR)=76.283     E(VDW )=18.374     E(CDIH)=36.799     E(NOE )=14.967     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1590.834        E(kin)=855.654       temperature=1067.124   |
 | Etotal =735.180    grad(E)=59.474     E(BOND)=214.702    E(ANGL)=377.869    |
 | E(IMPR)=73.748     E(VDW )=16.855     E(CDIH)=40.531     E(NOE )=11.475     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1631.128        E(kin)=799.697       temperature=997.337    |
 | Etotal =831.431    grad(E)=65.602     E(BOND)=298.418    E(ANGL)=373.159    |
 | E(IMPR)=76.091     E(VDW )=17.232     E(CDIH)=53.100     E(NOE )=13.431     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1642.456        E(kin)=818.897       temperature=1021.283   |
 | Etotal =823.559    grad(E)=66.412     E(BOND)=277.838    E(ANGL)=341.620    |
 | E(IMPR)=102.342    E(VDW )=17.121     E(CDIH)=60.657     E(NOE )=23.981     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1630.587        E(kin)=783.517       temperature=977.160    |
 | Etotal =847.069    grad(E)=63.386     E(BOND)=262.052    E(ANGL)=405.310    |
 | E(IMPR)=78.840     E(VDW )=16.648     E(CDIH)=61.025     E(NOE )=23.194     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1646.331        E(kin)=803.893       temperature=1002.571   |
 | Etotal =842.438    grad(E)=65.553     E(BOND)=259.975    E(ANGL)=402.940    |
 | E(IMPR)=92.527     E(VDW )=16.566     E(CDIH)=48.133     E(NOE )=22.297     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1637.922        E(kin)=803.069       temperature=1001.544   |
 | Etotal =834.853    grad(E)=67.423     E(BOND)=277.162    E(ANGL)=407.799    |
 | E(IMPR)=72.025     E(VDW )=17.373     E(CDIH)=45.084     E(NOE )=15.410     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1646.110        E(kin)=801.151       temperature=999.151    |
 | Etotal =844.960    grad(E)=67.442     E(BOND)=296.282    E(ANGL)=381.910    |
 | E(IMPR)=88.646     E(VDW )=17.991     E(CDIH)=41.625     E(NOE )=18.505     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1609.291        E(kin)=783.350       temperature=976.951    |
 | Etotal =825.941    grad(E)=67.120     E(BOND)=290.668    E(ANGL)=366.993    |
 | E(IMPR)=88.672     E(VDW )=19.304     E(CDIH)=43.264     E(NOE )=17.039     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1593.919        E(kin)=817.063       temperature=1018.996   |
 | Etotal =776.856    grad(E)=63.927     E(BOND)=201.520    E(ANGL)=436.197    |
 | E(IMPR)=61.474     E(VDW )=19.688     E(CDIH)=33.482     E(NOE )=24.494     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1600.642        E(kin)=802.407       temperature=1000.718   |
 | Etotal =798.234    grad(E)=62.902     E(BOND)=265.456    E(ANGL)=372.374    |
 | E(IMPR)=69.631     E(VDW )=20.194     E(CDIH)=43.216     E(NOE )=27.364     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1610.539        E(kin)=798.206       temperature=995.479    |
 | Etotal =812.333    grad(E)=66.148     E(BOND)=271.974    E(ANGL)=376.719    |
 | E(IMPR)=74.759     E(VDW )=18.174     E(CDIH)=44.914     E(NOE )=25.793     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1587.902        E(kin)=829.046       temperature=1033.940   |
 | Etotal =758.856    grad(E)=60.851     E(BOND)=266.338    E(ANGL)=342.944    |
 | E(IMPR)=69.876     E(VDW )=17.289     E(CDIH)=39.333     E(NOE )=23.077     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1605.008        E(kin)=838.622       temperature=1045.883   |
 | Etotal =766.386    grad(E)=64.551     E(BOND)=289.362    E(ANGL)=321.127    |
 | E(IMPR)=84.064     E(VDW )=17.027     E(CDIH)=36.825     E(NOE )=17.981     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1633.451        E(kin)=784.105       temperature=977.892    |
 | Etotal =849.347    grad(E)=67.248     E(BOND)=267.672    E(ANGL)=407.632    |
 | E(IMPR)=102.432    E(VDW )=17.318     E(CDIH)=32.133     E(NOE )=22.161     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1607.895        E(kin)=789.820       temperature=985.020    |
 | Etotal =818.075    grad(E)=65.476     E(BOND)=245.791    E(ANGL)=410.778    |
 | E(IMPR)=85.823     E(VDW )=20.147     E(CDIH)=38.356     E(NOE )=17.180     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1629.722        E(kin)=797.382       temperature=994.451    |
 | Etotal =832.340    grad(E)=66.466     E(BOND)=247.143    E(ANGL)=411.882    |
 | E(IMPR)=97.787     E(VDW )=24.420     E(CDIH)=39.995     E(NOE )=11.113     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1625.178        E(kin)=835.571       temperature=1042.078   |
 | Etotal =789.606    grad(E)=66.263     E(BOND)=276.284    E(ANGL)=359.358    |
 | E(IMPR)=81.309     E(VDW )=24.637     E(CDIH)=35.136     E(NOE )=12.882     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1623.384        E(kin)=856.653       temperature=1068.371   |
 | Etotal =766.730    grad(E)=65.072     E(BOND)=265.373    E(ANGL)=345.495    |
 | E(IMPR)=74.429     E(VDW )=24.954     E(CDIH)=30.567     E(NOE )=25.913     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1615.209        E(kin)=806.903       temperature=1006.325   |
 | Etotal =808.306    grad(E)=64.447     E(BOND)=263.494    E(ANGL)=359.111    |
 | E(IMPR)=99.757     E(VDW )=24.117     E(CDIH)=38.215     E(NOE )=23.613     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1649.679        E(kin)=800.357       temperature=998.161    |
 | Etotal =849.322    grad(E)=69.773     E(BOND)=313.938    E(ANGL)=363.687    |
 | E(IMPR)=84.973     E(VDW )=26.270     E(CDIH)=41.488     E(NOE )=18.966     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1621.113        E(kin)=811.079       temperature=1011.533   |
 | Etotal =810.034    grad(E)=65.904     E(BOND)=249.471    E(ANGL)=399.342    |
 | E(IMPR)=77.510     E(VDW )=28.279     E(CDIH)=32.550     E(NOE )=22.881     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1594.018        E(kin)=793.335       temperature=989.403    |
 | Etotal =800.683    grad(E)=67.172     E(BOND)=282.347    E(ANGL)=363.725    |
 | E(IMPR)=74.127     E(VDW )=30.335     E(CDIH)=24.887     E(NOE )=25.262     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1646.393        E(kin)=765.820       temperature=955.089    |
 | Etotal =880.572    grad(E)=70.908     E(BOND)=293.804    E(ANGL)=429.439    |
 | E(IMPR)=82.705     E(VDW )=30.195     E(CDIH)=27.906     E(NOE )=16.522     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1647.489        E(kin)=789.153       temperature=984.188    |
 | Etotal =858.336    grad(E)=68.457     E(BOND)=293.624    E(ANGL)=374.939    |
 | E(IMPR)=99.601     E(VDW )=28.386     E(CDIH)=28.874     E(NOE )=32.912     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1654.996        E(kin)=855.859       temperature=1067.380   |
 | Etotal =799.136    grad(E)=64.612     E(BOND)=249.219    E(ANGL)=376.672    |
 | E(IMPR)=86.567     E(VDW )=25.712     E(CDIH)=30.398     E(NOE )=30.568     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1640.616        E(kin)=805.381       temperature=1004.427   |
 | Etotal =835.235    grad(E)=67.890     E(BOND)=290.101    E(ANGL)=371.100    |
 | E(IMPR)=96.834     E(VDW )=24.837     E(CDIH)=34.672     E(NOE )=17.690     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1653.422        E(kin)=825.819       temperature=1029.916   |
 | Etotal =827.603    grad(E)=65.591     E(BOND)=261.550    E(ANGL)=410.635    |
 | E(IMPR)=73.086     E(VDW )=25.223     E(CDIH)=33.857     E(NOE )=23.252     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1644.173        E(kin)=855.454       temperature=1066.874   |
 | Etotal =788.719    grad(E)=61.662     E(BOND)=231.795    E(ANGL)=384.117    |
 | E(IMPR)=85.794     E(VDW )=26.549     E(CDIH)=34.339     E(NOE )=26.126     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1635.767        E(kin)=821.568       temperature=1024.614   |
 | Etotal =814.199    grad(E)=64.477     E(BOND)=257.448    E(ANGL)=390.009    |
 | E(IMPR)=89.651     E(VDW )=25.817     E(CDIH)=32.674     E(NOE )=18.600     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1618.531        E(kin)=798.913       temperature=996.360    |
 | Etotal =819.619    grad(E)=65.395     E(BOND)=306.717    E(ANGL)=365.369    |
 | E(IMPR)=73.403     E(VDW )=23.892     E(CDIH)=25.953     E(NOE )=24.285     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1643.516        E(kin)=825.535       temperature=1029.561   |
 | Etotal =817.981    grad(E)=66.807     E(BOND)=276.937    E(ANGL)=401.061    |
 | E(IMPR)=71.091     E(VDW )=23.919     E(CDIH)=23.987     E(NOE )=20.985     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1598.450        E(kin)=831.807       temperature=1037.384   |
 | Etotal =766.643    grad(E)=66.280     E(BOND)=282.161    E(ANGL)=348.128    |
 | E(IMPR)=68.718     E(VDW )=21.247     E(CDIH)=34.539     E(NOE )=11.850     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1585.507        E(kin)=816.674       temperature=1018.510   |
 | Etotal =768.833    grad(E)=64.857     E(BOND)=250.643    E(ANGL)=363.902    |
 | E(IMPR)=89.969     E(VDW )=18.023     E(CDIH)=30.483     E(NOE )=15.812     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1587.230        E(kin)=803.767       temperature=1002.414   |
 | Etotal =783.463    grad(E)=65.721     E(BOND)=287.344    E(ANGL)=344.218    |
 | E(IMPR)=84.253     E(VDW )=17.249     E(CDIH)=36.425     E(NOE )=13.973     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1599.473        E(kin)=812.175       temperature=1012.900   |
 | Etotal =787.297    grad(E)=67.059     E(BOND)=281.185    E(ANGL)=360.501    |
 | E(IMPR)=63.919     E(VDW )=17.877     E(CDIH)=41.494     E(NOE )=22.320     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1603.659        E(kin)=802.107       temperature=1000.344   |
 | Etotal =801.552    grad(E)=66.417     E(BOND)=266.520    E(ANGL)=400.696    |
 | E(IMPR)=70.562     E(VDW )=18.079     E(CDIH)=33.842     E(NOE )=11.853     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1612.527        E(kin)=802.377       temperature=1000.681   |
 | Etotal =810.149    grad(E)=67.462     E(BOND)=271.195    E(ANGL)=392.186    |
 | E(IMPR)=78.210     E(VDW )=20.241     E(CDIH)=39.518     E(NOE )=8.798      |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1639.143        E(kin)=835.112       temperature=1041.505   |
 | Etotal =804.032    grad(E)=68.084     E(BOND)=294.281    E(ANGL)=348.042    |
 | E(IMPR)=79.616     E(VDW )=21.961     E(CDIH)=50.681     E(NOE )=9.450      |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1619.772        E(kin)=775.090       temperature=966.650    |
 | Etotal =844.682    grad(E)=68.152     E(BOND)=245.414    E(ANGL)=451.760    |
 | E(IMPR)=69.597     E(VDW )=24.860     E(CDIH)=40.245     E(NOE )=12.806     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1642.741        E(kin)=804.070       temperature=1002.792   |
 | Etotal =838.670    grad(E)=66.315     E(BOND)=286.578    E(ANGL)=406.821    |
 | E(IMPR)=70.517     E(VDW )=25.220     E(CDIH)=38.270     E(NOE )=11.264     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1631.890        E(kin)=861.146       temperature=1073.973   |
 | Etotal =770.744    grad(E)=66.439     E(BOND)=278.554    E(ANGL)=338.250    |
 | E(IMPR)=89.595     E(VDW )=22.273     E(CDIH)=30.733     E(NOE )=11.339     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1620.346        E(kin)=750.367       temperature=935.816    |
 | Etotal =869.979    grad(E)=67.504     E(BOND)=295.713    E(ANGL)=427.213    |
 | E(IMPR)=68.734     E(VDW )=21.521     E(CDIH)=42.008     E(NOE )=14.791     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1628.171        E(kin)=799.047       temperature=996.528    |
 | Etotal =829.123    grad(E)=68.974     E(BOND)=268.564    E(ANGL)=409.554    |
 | E(IMPR)=75.573     E(VDW )=21.471     E(CDIH)=44.955     E(NOE )=9.006      |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1633.946        E(kin)=819.913       temperature=1022.550   |
 | Etotal =814.033    grad(E)=64.840     E(BOND)=275.062    E(ANGL)=387.061    |
 | E(IMPR)=65.507     E(VDW )=20.725     E(CDIH)=50.447     E(NOE )=15.230     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1629.801        E(kin)=787.019       temperature=981.527    |
 | Etotal =842.782    grad(E)=67.446     E(BOND)=259.944    E(ANGL)=420.565    |
 | E(IMPR)=83.311     E(VDW )=21.298     E(CDIH)=44.081     E(NOE )=13.582     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1632.662        E(kin)=791.459       temperature=987.063    |
 | Etotal =841.203    grad(E)=68.311     E(BOND)=270.422    E(ANGL)=411.416    |
 | E(IMPR)=80.203     E(VDW )=19.614     E(CDIH)=42.679     E(NOE )=16.869     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1621.868        E(kin)=787.028       temperature=981.538    |
 | Etotal =834.839    grad(E)=66.285     E(BOND)=275.527    E(ANGL)=392.113    |
 | E(IMPR)=82.942     E(VDW )=18.022     E(CDIH)=46.694     E(NOE )=19.541     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1612.560        E(kin)=815.397       temperature=1016.919   |
 | Etotal =797.162    grad(E)=65.932     E(BOND)=268.645    E(ANGL)=384.280    |
 | E(IMPR)=67.629     E(VDW )=17.692     E(CDIH)=40.364     E(NOE )=18.553     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1604.931        E(kin)=806.115       temperature=1005.342   |
 | Etotal =798.816    grad(E)=65.528     E(BOND)=274.714    E(ANGL)=375.608    |
 | E(IMPR)=68.232     E(VDW )=19.543     E(CDIH)=41.350     E(NOE )=19.369     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1627.707        E(kin)=794.932       temperature=991.395    |
 | Etotal =832.775    grad(E)=67.730     E(BOND)=299.404    E(ANGL)=368.597    |
 | E(IMPR)=84.843     E(VDW )=19.212     E(CDIH)=46.015     E(NOE )=14.704     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1626.629        E(kin)=765.197       temperature=954.312    |
 | Etotal =861.431    grad(E)=70.030     E(BOND)=329.067    E(ANGL)=390.521    |
 | E(IMPR)=60.820     E(VDW )=20.877     E(CDIH)=36.851     E(NOE )=23.296     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1627.746        E(kin)=817.453       temperature=1019.482   |
 | Etotal =810.293    grad(E)=68.384     E(BOND)=292.981    E(ANGL)=351.578    |
 | E(IMPR)=103.223    E(VDW )=22.153     E(CDIH)=30.901     E(NOE )=9.456      |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1617.117        E(kin)=815.221       temperature=1016.699   |
 | Etotal =801.896    grad(E)=65.527     E(BOND)=270.650    E(ANGL)=341.086    |
 | E(IMPR)=119.082    E(VDW )=23.514     E(CDIH)=30.431     E(NOE )=17.131     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1610.340        E(kin)=771.817       temperature=962.567    |
 | Etotal =838.523    grad(E)=67.779     E(BOND)=276.097    E(ANGL)=396.403    |
 | E(IMPR)=95.580     E(VDW )=25.476     E(CDIH)=30.656     E(NOE )=14.310     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1627.618        E(kin)=801.933       temperature=1000.127   |
 | Etotal =825.685    grad(E)=68.020     E(BOND)=278.212    E(ANGL)=387.646    |
 | E(IMPR)=91.033     E(VDW )=28.029     E(CDIH)=28.952     E(NOE )=11.814     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1621.084        E(kin)=797.658       temperature=994.795    |
 | Etotal =823.427    grad(E)=67.669     E(BOND)=284.517    E(ANGL)=402.574    |
 | E(IMPR)=65.021     E(VDW )=28.378     E(CDIH)=29.469     E(NOE )=13.468     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1618.240        E(kin)=816.519       temperature=1018.318   |
 | Etotal =801.721    grad(E)=64.673     E(BOND)=250.458    E(ANGL)=382.522    |
 | E(IMPR)=82.881     E(VDW )=25.655     E(CDIH)=36.931     E(NOE )=23.273     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1622.834        E(kin)=782.778       temperature=976.238    |
 | Etotal =840.056    grad(E)=68.575     E(BOND)=280.665    E(ANGL)=403.116    |
 | E(IMPR)=70.740     E(VDW )=21.810     E(CDIH)=40.887     E(NOE )=22.838     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1610.646        E(kin)=806.807       temperature=1006.205   |
 | Etotal =803.839    grad(E)=67.497     E(BOND)=276.084    E(ANGL)=381.151    |
 | E(IMPR)=69.505     E(VDW )=21.438     E(CDIH)=34.958     E(NOE )=20.703     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1625.655        E(kin)=811.982       temperature=1012.659   |
 | Etotal =813.673    grad(E)=69.178     E(BOND)=283.260    E(ANGL)=392.283    |
 | E(IMPR)=67.741     E(VDW )=22.412     E(CDIH)=38.154     E(NOE )=9.823      |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1620.054        E(kin)=796.720       temperature=993.625    |
 | Etotal =823.334    grad(E)=71.081     E(BOND)=295.108    E(ANGL)=384.979    |
 | E(IMPR)=81.168     E(VDW )=24.260     E(CDIH)=31.939     E(NOE )=5.881      |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1615.469        E(kin)=833.073       temperature=1038.963   |
 | Etotal =782.396    grad(E)=66.249     E(BOND)=251.297    E(ANGL)=383.330    |
 | E(IMPR)=77.999     E(VDW )=23.884     E(CDIH)=31.101     E(NOE )=14.786     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1598.038        E(kin)=814.357       temperature=1015.621   |
 | Etotal =783.681    grad(E)=67.731     E(BOND)=268.022    E(ANGL)=356.383    |
 | E(IMPR)=84.404     E(VDW )=22.755     E(CDIH)=30.258     E(NOE )=21.860     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1600.282        E(kin)=788.997       temperature=983.993    |
 | Etotal =811.285    grad(E)=67.355     E(BOND)=267.008    E(ANGL)=401.502    |
 | E(IMPR)=85.466     E(VDW )=18.464     E(CDIH)=24.254     E(NOE )=14.592     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1610.332        E(kin)=818.923       temperature=1021.316   |
 | Etotal =791.409    grad(E)=65.722     E(BOND)=264.451    E(ANGL)=405.018    |
 | E(IMPR)=56.310     E(VDW )=17.025     E(CDIH)=24.488     E(NOE )=24.117     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1598.855        E(kin)=823.986       temperature=1027.630   |
 | Etotal =774.869    grad(E)=62.183     E(BOND)=257.589    E(ANGL)=366.325    |
 | E(IMPR)=91.854     E(VDW )=15.577     E(CDIH)=33.698     E(NOE )=9.825      |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1603.023        E(kin)=818.475       temperature=1020.757   |
 | Etotal =784.547    grad(E)=65.431     E(BOND)=266.907    E(ANGL)=347.102    |
 | E(IMPR)=95.287     E(VDW )=15.385     E(CDIH)=42.923     E(NOE )=16.943     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1607.666        E(kin)=751.332       temperature=937.020    |
 | Etotal =856.333    grad(E)=69.932     E(BOND)=272.706    E(ANGL)=421.248    |
 | E(IMPR)=95.512     E(VDW )=16.348     E(CDIH)=36.053     E(NOE )=14.467     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1617.508        E(kin)=808.360       temperature=1008.142   |
 | Etotal =809.148    grad(E)=67.013     E(BOND)=288.735    E(ANGL)=375.837    |
 | E(IMPR)=80.851     E(VDW )=17.464     E(CDIH)=32.933     E(NOE )=13.328     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1605.778        E(kin)=776.083       temperature=967.888    |
 | Etotal =829.695    grad(E)=68.685     E(BOND)=265.062    E(ANGL)=390.825    |
 | E(IMPR)=99.520     E(VDW )=17.433     E(CDIH)=30.994     E(NOE )=25.861     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1623.766        E(kin)=846.089       temperature=1055.196   |
 | Etotal =777.676    grad(E)=64.830     E(BOND)=255.875    E(ANGL)=364.644    |
 | E(IMPR)=87.150     E(VDW )=18.088     E(CDIH)=29.933     E(NOE )=21.986     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1634.274        E(kin)=802.576       temperature=1000.928   |
 | Etotal =831.698    grad(E)=65.559     E(BOND)=283.060    E(ANGL)=370.002    |
 | E(IMPR)=113.330    E(VDW )=17.005     E(CDIH)=28.773     E(NOE )=19.527     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1617.395        E(kin)=802.021       temperature=1000.236   |
 | Etotal =815.374    grad(E)=66.735     E(BOND)=281.849    E(ANGL)=385.440    |
 | E(IMPR)=80.919     E(VDW )=16.002     E(CDIH)=34.667     E(NOE )=16.496     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1603.585        E(kin)=791.002       temperature=986.494    |
 | Etotal =812.582    grad(E)=67.145     E(BOND)=288.679    E(ANGL)=382.131    |
 | E(IMPR)=74.552     E(VDW )=17.841     E(CDIH)=41.912     E(NOE )=7.467      |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1616.741        E(kin)=742.088       temperature=925.491    |
 | Etotal =874.653    grad(E)=69.023     E(BOND)=295.515    E(ANGL)=420.021    |
 | E(IMPR)=83.761     E(VDW )=19.914     E(CDIH)=38.932     E(NOE )=16.510     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1605.675        E(kin)=796.774       temperature=993.693    |
 | Etotal =808.901    grad(E)=67.012     E(BOND)=276.160    E(ANGL)=369.355    |
 | E(IMPR)=83.471     E(VDW )=20.024     E(CDIH)=47.800     E(NOE )=12.091     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1601.786        E(kin)=805.520       temperature=1004.600   |
 | Etotal =796.266    grad(E)=68.739     E(BOND)=287.505    E(ANGL)=340.833    |
 | E(IMPR)=91.635     E(VDW )=20.783     E(CDIH)=40.271     E(NOE )=15.240     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1621.779        E(kin)=789.693       temperature=984.861    |
 | Etotal =832.086    grad(E)=69.625     E(BOND)=266.022    E(ANGL)=409.827    |
 | E(IMPR)=88.248     E(VDW )=20.148     E(CDIH)=36.077     E(NOE )=11.763     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1629.585        E(kin)=768.042       temperature=957.859    |
 | Etotal =861.544    grad(E)=69.994     E(BOND)=280.293    E(ANGL)=425.166    |
 | E(IMPR)=70.785     E(VDW )=21.716     E(CDIH)=49.874     E(NOE )=13.710     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1614.953        E(kin)=790.116       temperature=985.389    |
 | Etotal =824.837    grad(E)=70.355     E(BOND)=288.422    E(ANGL)=360.150    |
 | E(IMPR)=91.760     E(VDW )=22.648     E(CDIH)=35.349     E(NOE )=26.508     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1631.693        E(kin)=765.466       temperature=954.647    |
 | Etotal =866.226    grad(E)=70.012     E(BOND)=291.215    E(ANGL)=399.628    |
 | E(IMPR)=90.280     E(VDW )=22.477     E(CDIH)=39.198     E(NOE )=23.428     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1582.391        E(kin)=810.570       temperature=1010.898   |
 | Etotal =771.821    grad(E)=63.963     E(BOND)=265.755    E(ANGL)=347.002    |
 | E(IMPR)=85.589     E(VDW )=21.166     E(CDIH)=39.446     E(NOE )=12.862     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1616.544        E(kin)=792.762       temperature=988.689    |
 | Etotal =823.782    grad(E)=68.190     E(BOND)=277.297    E(ANGL)=389.534    |
 | E(IMPR)=83.289     E(VDW )=20.929     E(CDIH)=37.442     E(NOE )=15.291     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1601.794        E(kin)=790.142       temperature=985.422    |
 | Etotal =811.652    grad(E)=64.898     E(BOND)=266.659    E(ANGL)=384.962    |
 | E(IMPR)=83.270     E(VDW )=19.044     E(CDIH)=44.510     E(NOE )=13.207     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1618.296        E(kin)=813.053       temperature=1013.995   |
 | Etotal =805.243    grad(E)=68.141     E(BOND)=288.670    E(ANGL)=373.769    |
 | E(IMPR)=61.100     E(VDW )=18.929     E(CDIH)=42.131     E(NOE )=20.643     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1611.133        E(kin)=783.539       temperature=977.187    |
 | Etotal =827.594    grad(E)=66.435     E(BOND)=268.022    E(ANGL)=398.673    |
 | E(IMPR)=88.781     E(VDW )=17.492     E(CDIH)=40.923     E(NOE )=13.703     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1620.853        E(kin)=844.820       temperature=1053.613   |
 | Etotal =776.033    grad(E)=64.411     E(BOND)=248.972    E(ANGL)=361.068    |
 | E(IMPR)=104.711    E(VDW )=16.252     E(CDIH)=31.754     E(NOE )=13.276     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1619.265        E(kin)=810.344       temperature=1010.616   |
 | Etotal =808.921    grad(E)=63.989     E(BOND)=268.854    E(ANGL)=359.900    |
 | E(IMPR)=116.053    E(VDW )=15.438     E(CDIH)=30.860     E(NOE )=17.817     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1614.708        E(kin)=786.445       temperature=980.810    |
 | Etotal =828.264    grad(E)=71.071     E(BOND)=285.303    E(ANGL)=396.433    |
 | E(IMPR)=84.983     E(VDW )=16.432     E(CDIH)=28.749     E(NOE )=16.364     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1627.311        E(kin)=799.114       temperature=996.611    |
 | Etotal =828.196    grad(E)=68.271     E(BOND)=274.273    E(ANGL)=386.863    |
 | E(IMPR)=102.709    E(VDW )=16.274     E(CDIH)=31.290     E(NOE )=16.789     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1599.671        E(kin)=791.892       temperature=987.604    |
 | Etotal =807.779    grad(E)=64.486     E(BOND)=246.291    E(ANGL)=398.602    |
 | E(IMPR)=81.510     E(VDW )=16.887     E(CDIH)=37.146     E(NOE )=27.343     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1599.572        E(kin)=749.153       temperature=934.303    |
 | Etotal =850.419    grad(E)=66.952     E(BOND)=289.219    E(ANGL)=396.377    |
 | E(IMPR)=98.810     E(VDW )=15.704     E(CDIH)=27.008     E(NOE )=23.300     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1610.221        E(kin)=793.990       temperature=990.221    |
 | Etotal =816.230    grad(E)=68.303     E(BOND)=281.719    E(ANGL)=374.698    |
 | E(IMPR)=93.615     E(VDW )=15.210     E(CDIH)=31.389     E(NOE )=19.599     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1612.240        E(kin)=756.104       temperature=942.971    |
 | Etotal =856.136    grad(E)=68.959     E(BOND)=289.004    E(ANGL)=399.023    |
 | E(IMPR)=97.478     E(VDW )=15.163     E(CDIH)=31.378     E(NOE )=24.090     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1624.303        E(kin)=780.343       temperature=973.200    |
 | Etotal =843.960    grad(E)=68.976     E(BOND)=277.797    E(ANGL)=407.272    |
 | E(IMPR)=92.703     E(VDW )=15.383     E(CDIH)=32.805     E(NOE )=18.000     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1613.923        E(kin)=846.328       temperature=1055.494   |
 | Etotal =767.595    grad(E)=64.663     E(BOND)=231.690    E(ANGL)=383.851    |
 | E(IMPR)=92.284     E(VDW )=15.418     E(CDIH)=31.032     E(NOE )=13.320     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1615.039        E(kin)=798.166       temperature=995.429    |
 | Etotal =816.872    grad(E)=67.476     E(BOND)=269.994    E(ANGL)=395.927    |
 | E(IMPR)=75.836     E(VDW )=15.598     E(CDIH)=36.004     E(NOE )=23.514     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1586.310        E(kin)=790.090       temperature=985.356    |
 | Etotal =796.221    grad(E)=65.986     E(BOND)=268.007    E(ANGL)=374.241    |
 | E(IMPR)=87.546     E(VDW )=14.015     E(CDIH)=35.948     E(NOE )=16.463     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1589.721        E(kin)=841.940       temperature=1050.021   |
 | Etotal =747.780    grad(E)=65.000     E(BOND)=241.206    E(ANGL)=364.848    |
 | E(IMPR)=89.342     E(VDW )=15.126     E(CDIH)=25.896     E(NOE )=11.363     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1610.962        E(kin)=802.854       temperature=1001.275   |
 | Etotal =808.108    grad(E)=67.238     E(BOND)=323.211    E(ANGL)=352.692    |
 | E(IMPR)=75.397     E(VDW )=15.006     E(CDIH)=27.310     E(NOE )=14.492     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1604.237        E(kin)=811.760       temperature=1012.382   |
 | Etotal =792.477    grad(E)=65.844     E(BOND)=261.458    E(ANGL)=380.178    |
 | E(IMPR)=78.890     E(VDW )=14.341     E(CDIH)=32.637     E(NOE )=24.973     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1597.548        E(kin)=780.426       temperature=973.304    |
 | Etotal =817.122    grad(E)=67.524     E(BOND)=279.535    E(ANGL)=361.145    |
 | E(IMPR)=102.275    E(VDW )=14.578     E(CDIH)=36.972     E(NOE )=22.616     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1611.370        E(kin)=829.995       temperature=1035.124   |
 | Etotal =781.375    grad(E)=64.045     E(BOND)=278.776    E(ANGL)=348.991    |
 | E(IMPR)=74.423     E(VDW )=16.211     E(CDIH)=41.227     E(NOE )=21.747     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1615.777        E(kin)=836.067       temperature=1042.697   |
 | Etotal =779.710    grad(E)=66.975     E(BOND)=284.516    E(ANGL)=352.068    |
 | E(IMPR)=59.785     E(VDW )=16.377     E(CDIH)=41.863     E(NOE )=25.101     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1591.458        E(kin)=787.399       temperature=982.000    |
 | Etotal =804.059    grad(E)=67.803     E(BOND)=282.873    E(ANGL)=373.168    |
 | E(IMPR)=80.192     E(VDW )=15.562     E(CDIH)=34.809     E(NOE )=17.455     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1604.302        E(kin)=812.230       temperature=1012.968   |
 | Etotal =792.072    grad(E)=64.425     E(BOND)=273.769    E(ANGL)=333.712    |
 | E(IMPR)=111.113    E(VDW )=15.362     E(CDIH)=27.003     E(NOE )=31.112     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1605.742        E(kin)=778.552       temperature=970.966    |
 | Etotal =827.191    grad(E)=68.448     E(BOND)=273.137    E(ANGL)=383.212    |
 | E(IMPR)=102.495    E(VDW )=14.509     E(CDIH)=29.547     E(NOE )=24.290     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1618.232        E(kin)=809.678       temperature=1009.786   |
 | Etotal =808.554    grad(E)=65.655     E(BOND)=245.973    E(ANGL)=403.836    |
 | E(IMPR)=90.296     E(VDW )=13.674     E(CDIH)=28.606     E(NOE )=26.168     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1607.780        E(kin)=836.656       temperature=1043.432   |
 | Etotal =771.123    grad(E)=65.382     E(BOND)=254.241    E(ANGL)=387.654    |
 | E(IMPR)=59.023     E(VDW )=12.897     E(CDIH)=30.978     E(NOE )=26.331     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1600.287        E(kin)=773.469       temperature=964.628    |
 | Etotal =826.817    grad(E)=71.310     E(BOND)=315.410    E(ANGL)=367.818    |
 | E(IMPR)=85.468     E(VDW )=11.963     E(CDIH)=31.278     E(NOE )=14.880     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2996.761        E(kin)=790.688       temperature=986.102    |
 | Etotal =2206.074   grad(E)=164.219    E(BOND)=257.382    E(ANGL)=984.705    |
 | E(IMPR)=899.939    E(VDW )=12.403     E(CDIH)=31.943     E(NOE )=19.702     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1846.612        E(kin)=834.093       temperature=1040.234   |
 | Etotal =1012.519   grad(E)=111.133    E(BOND)=287.517    E(ANGL)=416.966    |
 | E(IMPR)=237.777    E(VDW )=12.059     E(CDIH)=37.498     E(NOE )=20.701     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1751.609        E(kin)=794.508       temperature=990.867    |
 | Etotal =957.101    grad(E)=107.521    E(BOND)=253.394    E(ANGL)=436.181    |
 | E(IMPR)=182.181    E(VDW )=12.468     E(CDIH)=45.766     E(NOE )=27.111     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1733.610        E(kin)=802.170       temperature=1000.423   |
 | Etotal =931.440    grad(E)=102.567    E(BOND)=265.311    E(ANGL)=429.571    |
 | E(IMPR)=167.827    E(VDW )=13.101     E(CDIH)=31.869     E(NOE )=23.761     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1711.748        E(kin)=836.128       temperature=1042.772   |
 | Etotal =875.620    grad(E)=95.648     E(BOND)=271.360    E(ANGL)=413.645    |
 | E(IMPR)=119.935    E(VDW )=14.461     E(CDIH)=26.523     E(NOE )=29.696     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1735.136        E(kin)=823.515       temperature=1027.043   |
 | Etotal =911.621    grad(E)=103.431    E(BOND)=268.815    E(ANGL)=393.636    |
 | E(IMPR)=177.725    E(VDW )=14.893     E(CDIH)=28.788     E(NOE )=27.763     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1727.733        E(kin)=833.412       temperature=1039.385   |
 | Etotal =894.321    grad(E)=97.406     E(BOND)=290.303    E(ANGL)=419.935    |
 | E(IMPR)=121.396    E(VDW )=14.453     E(CDIH)=26.059     E(NOE )=22.175     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1717.613        E(kin)=886.413       temperature=1105.485   |
 | Etotal =831.200    grad(E)=95.886     E(BOND)=266.437    E(ANGL)=391.094    |
 | E(IMPR)=106.086    E(VDW )=14.206     E(CDIH)=29.925     E(NOE )=23.451     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1691.024        E(kin)=833.686       temperature=1039.728   |
 | Etotal =857.338    grad(E)=94.862     E(BOND)=309.007    E(ANGL)=373.271    |
 | E(IMPR)=113.906    E(VDW )=13.690     E(CDIH)=35.138     E(NOE )=12.326     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1738.890        E(kin)=757.308       temperature=944.473    |
 | Etotal =981.582    grad(E)=105.112    E(BOND)=318.733    E(ANGL)=460.605    |
 | E(IMPR)=136.987    E(VDW )=13.036     E(CDIH)=38.486     E(NOE )=13.735     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1753.013        E(kin)=763.802       temperature=952.571    |
 | Etotal =989.212    grad(E)=105.561    E(BOND)=311.555    E(ANGL)=470.152    |
 | E(IMPR)=139.437    E(VDW )=13.882     E(CDIH)=40.556     E(NOE )=13.630     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1742.593        E(kin)=809.531       temperature=1009.602   |
 | Etotal =933.062    grad(E)=108.288    E(BOND)=294.684    E(ANGL)=412.972    |
 | E(IMPR)=162.582    E(VDW )=15.595     E(CDIH)=33.146     E(NOE )=14.083     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1708.352        E(kin)=813.846       temperature=1014.984   |
 | Etotal =894.506    grad(E)=102.321    E(BOND)=262.555    E(ANGL)=445.089    |
 | E(IMPR)=124.682    E(VDW )=17.056     E(CDIH)=30.865     E(NOE )=14.258     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1708.409        E(kin)=812.806       temperature=1013.687   |
 | Etotal =895.604    grad(E)=101.355    E(BOND)=265.536    E(ANGL)=430.322    |
 | E(IMPR)=132.814    E(VDW )=17.861     E(CDIH)=32.976     E(NOE )=16.095     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1739.548        E(kin)=767.689       temperature=957.419    |
 | Etotal =971.859    grad(E)=104.451    E(BOND)=279.826    E(ANGL)=488.117    |
 | E(IMPR)=136.526    E(VDW )=17.395     E(CDIH)=32.294     E(NOE )=17.701     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1725.004        E(kin)=781.526       temperature=974.676    |
 | Etotal =943.478    grad(E)=101.643    E(BOND)=306.728    E(ANGL)=408.811    |
 | E(IMPR)=154.914    E(VDW )=16.783     E(CDIH)=24.885     E(NOE )=31.357     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1696.720        E(kin)=845.945       temperature=1055.016   |
 | Etotal =850.775    grad(E)=96.694     E(BOND)=275.029    E(ANGL)=395.864    |
 | E(IMPR)=114.296    E(VDW )=17.073     E(CDIH)=27.567     E(NOE )=20.947     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1717.468        E(kin)=811.613       temperature=1012.199   |
 | Etotal =905.855    grad(E)=97.351     E(BOND)=274.128    E(ANGL)=425.331    |
 | E(IMPR)=121.510    E(VDW )=16.732     E(CDIH)=31.639     E(NOE )=36.516     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1704.098        E(kin)=794.099       temperature=990.356    |
 | Etotal =909.999    grad(E)=100.440    E(BOND)=304.675    E(ANGL)=410.768    |
 | E(IMPR)=129.065    E(VDW )=16.800     E(CDIH)=31.827     E(NOE )=16.864     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1707.212        E(kin)=751.211       temperature=936.869    |
 | Etotal =956.000    grad(E)=100.650    E(BOND)=324.925    E(ANGL)=431.004    |
 | E(IMPR)=127.978    E(VDW )=17.780     E(CDIH)=37.596     E(NOE )=16.718     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1735.146        E(kin)=831.988       temperature=1037.610   |
 | Etotal =903.158    grad(E)=101.916    E(BOND)=287.727    E(ANGL)=402.203    |
 | E(IMPR)=119.232    E(VDW )=19.741     E(CDIH)=34.939     E(NOE )=39.316     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1727.300        E(kin)=791.582       temperature=987.217    |
 | Etotal =935.718    grad(E)=98.399     E(BOND)=340.573    E(ANGL)=402.545    |
 | E(IMPR)=125.884    E(VDW )=20.529     E(CDIH)=27.175     E(NOE )=19.012     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1725.322        E(kin)=811.821       temperature=1012.458   |
 | Etotal =913.501    grad(E)=97.799     E(BOND)=250.713    E(ANGL)=479.837    |
 | E(IMPR)=109.931    E(VDW )=18.163     E(CDIH)=32.234     E(NOE )=22.623     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1710.302        E(kin)=820.500       temperature=1023.283   |
 | Etotal =889.802    grad(E)=100.267    E(BOND)=341.476    E(ANGL)=393.530    |
 | E(IMPR)=94.325     E(VDW )=16.971     E(CDIH)=31.174     E(NOE )=12.325     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1718.502        E(kin)=822.360       temperature=1025.602   |
 | Etotal =896.142    grad(E)=104.050    E(BOND)=289.105    E(ANGL)=420.818    |
 | E(IMPR)=113.887    E(VDW )=16.833     E(CDIH)=31.569     E(NOE )=23.930     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1765.354        E(kin)=758.822       temperature=946.361    |
 | Etotal =1006.532   grad(E)=108.406    E(BOND)=325.099    E(ANGL)=471.726    |
 | E(IMPR)=134.426    E(VDW )=17.161     E(CDIH)=32.026     E(NOE )=26.095     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1719.636        E(kin)=821.128       temperature=1024.066   |
 | Etotal =898.508    grad(E)=98.544     E(BOND)=301.303    E(ANGL)=445.932    |
 | E(IMPR)=88.971     E(VDW )=15.998     E(CDIH)=28.864     E(NOE )=17.440     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1718.971        E(kin)=815.051       temperature=1016.486   |
 | Etotal =903.920    grad(E)=102.395    E(BOND)=275.967    E(ANGL)=436.014    |
 | E(IMPR)=120.775    E(VDW )=16.703     E(CDIH)=36.095     E(NOE )=18.367     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1741.900        E(kin)=772.323       temperature=963.199    |
 | Etotal =969.577    grad(E)=104.165    E(BOND)=291.044    E(ANGL)=480.685    |
 | E(IMPR)=128.883    E(VDW )=16.477     E(CDIH)=37.543     E(NOE )=14.944     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1715.931        E(kin)=818.120       temperature=1020.314   |
 | Etotal =897.811    grad(E)=100.439    E(BOND)=276.764    E(ANGL)=436.707    |
 | E(IMPR)=111.153    E(VDW )=16.785     E(CDIH)=32.142     E(NOE )=24.260     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1735.000        E(kin)=792.228       temperature=988.022    |
 | Etotal =942.772    grad(E)=103.379    E(BOND)=284.437    E(ANGL)=474.537    |
 | E(IMPR)=117.473    E(VDW )=16.895     E(CDIH)=28.281     E(NOE )=21.149     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1700.721        E(kin)=789.378       temperature=984.469    |
 | Etotal =911.343    grad(E)=99.196     E(BOND)=327.075    E(ANGL)=412.259    |
 | E(IMPR)=110.248    E(VDW )=15.632     E(CDIH)=31.405     E(NOE )=14.724     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1699.947        E(kin)=843.643       temperature=1052.145   |
 | Etotal =856.304    grad(E)=96.323     E(BOND)=259.530    E(ANGL)=410.461    |
 | E(IMPR)=120.504    E(VDW )=15.121     E(CDIH)=27.516     E(NOE )=23.171     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1714.109        E(kin)=821.604       temperature=1024.660   |
 | Etotal =892.505    grad(E)=101.160    E(BOND)=283.856    E(ANGL)=424.999    |
 | E(IMPR)=119.579    E(VDW )=14.321     E(CDIH)=27.942     E(NOE )=21.807     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1706.939        E(kin)=746.510       temperature=931.007    |
 | Etotal =960.428    grad(E)=102.008    E(BOND)=317.635    E(ANGL)=457.908    |
 | E(IMPR)=123.574    E(VDW )=14.215     E(CDIH)=30.159     E(NOE )=16.937     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1714.817        E(kin)=816.952       temperature=1018.857   |
 | Etotal =897.865    grad(E)=97.690     E(BOND)=308.483    E(ANGL)=408.730    |
 | E(IMPR)=107.601    E(VDW )=14.164     E(CDIH)=33.594     E(NOE )=25.294     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1704.082        E(kin)=821.091       temperature=1024.019   |
 | Etotal =882.992    grad(E)=101.895    E(BOND)=252.181    E(ANGL)=448.740    |
 | E(IMPR)=121.594    E(VDW )=15.205     E(CDIH)=30.655     E(NOE )=14.617     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1698.146        E(kin)=802.592       temperature=1000.948   |
 | Etotal =895.554    grad(E)=98.423     E(BOND)=280.984    E(ANGL)=438.546    |
 | E(IMPR)=122.145    E(VDW )=16.072     E(CDIH)=22.092     E(NOE )=15.713     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1711.439        E(kin)=797.060       temperature=994.049    |
 | Etotal =914.379    grad(E)=100.989    E(BOND)=308.646    E(ANGL)=449.251    |
 | E(IMPR)=89.636     E(VDW )=17.577     E(CDIH)=24.589     E(NOE )=24.680     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1743.511        E(kin)=782.253       temperature=975.583    |
 | Etotal =961.258    grad(E)=103.104    E(BOND)=293.189    E(ANGL)=456.208    |
 | E(IMPR)=139.326    E(VDW )=17.695     E(CDIH)=29.006     E(NOE )=25.835     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1721.060        E(kin)=751.826       temperature=937.636    |
 | Etotal =969.234    grad(E)=102.600    E(BOND)=329.397    E(ANGL)=464.341    |
 | E(IMPR)=103.260    E(VDW )=17.500     E(CDIH)=25.323     E(NOE )=29.412     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1737.118        E(kin)=768.244       temperature=958.111    |
 | Etotal =968.874    grad(E)=105.734    E(BOND)=323.124    E(ANGL)=450.337    |
 | E(IMPR)=139.856    E(VDW )=17.408     E(CDIH)=18.941     E(NOE )=19.208     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1730.391        E(kin)=843.722       temperature=1052.244   |
 | Etotal =886.668    grad(E)=97.429     E(BOND)=311.871    E(ANGL)=390.344    |
 | E(IMPR)=124.488    E(VDW )=17.447     E(CDIH)=21.734     E(NOE )=20.785     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1708.038        E(kin)=785.797       temperature=980.002    |
 | Etotal =922.241    grad(E)=101.672    E(BOND)=314.741    E(ANGL)=423.390    |
 | E(IMPR)=120.425    E(VDW )=18.137     E(CDIH)=29.072     E(NOE )=16.476     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1731.060        E(kin)=801.044       temperature=999.018    |
 | Etotal =930.016    grad(E)=103.019    E(BOND)=310.160    E(ANGL)=440.035    |
 | E(IMPR)=112.300    E(VDW )=16.918     E(CDIH)=30.252     E(NOE )=20.351     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1739.975        E(kin)=817.101       temperature=1019.043   |
 | Etotal =922.874    grad(E)=102.328    E(BOND)=302.120    E(ANGL)=423.553    |
 | E(IMPR)=123.280    E(VDW )=15.978     E(CDIH)=38.300     E(NOE )=19.642     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1744.796        E(kin)=821.131       temperature=1024.069   |
 | Etotal =923.665    grad(E)=105.505    E(BOND)=282.900    E(ANGL)=456.409    |
 | E(IMPR)=114.967    E(VDW )=15.273     E(CDIH)=31.766     E(NOE )=22.349     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1708.896        E(kin)=814.383       temperature=1015.654   |
 | Etotal =894.513    grad(E)=97.454     E(BOND)=286.207    E(ANGL)=433.739    |
 | E(IMPR)=110.371    E(VDW )=14.845     E(CDIH)=32.213     E(NOE )=17.138     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1729.656        E(kin)=784.958       temperature=978.956    |
 | Etotal =944.699    grad(E)=100.854    E(BOND)=330.440    E(ANGL)=414.303    |
 | E(IMPR)=124.602    E(VDW )=16.081     E(CDIH)=41.653     E(NOE )=17.619     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1731.868        E(kin)=750.882       temperature=936.459    |
 | Etotal =980.986    grad(E)=105.496    E(BOND)=337.579    E(ANGL)=426.512    |
 | E(IMPR)=147.306    E(VDW )=17.230     E(CDIH)=32.836     E(NOE )=19.523     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1731.799        E(kin)=799.934       temperature=997.633    |
 | Etotal =931.866    grad(E)=103.399    E(BOND)=283.276    E(ANGL)=441.065    |
 | E(IMPR)=135.802    E(VDW )=18.296     E(CDIH)=35.983     E(NOE )=17.445     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1731.284        E(kin)=798.911       temperature=996.358    |
 | Etotal =932.373    grad(E)=104.353    E(BOND)=329.267    E(ANGL)=405.522    |
 | E(IMPR)=123.147    E(VDW )=18.446     E(CDIH)=32.813     E(NOE )=23.178     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1733.661        E(kin)=844.134       temperature=1052.757   |
 | Etotal =889.528    grad(E)=100.110    E(BOND)=305.938    E(ANGL)=411.177    |
 | E(IMPR)=101.026    E(VDW )=18.311     E(CDIH)=26.279     E(NOE )=26.797     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1727.071        E(kin)=814.619       temperature=1015.947   |
 | Etotal =912.453    grad(E)=100.883    E(BOND)=306.419    E(ANGL)=439.378    |
 | E(IMPR)=101.343    E(VDW )=19.638     E(CDIH)=31.992     E(NOE )=13.683     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1728.455        E(kin)=800.560       temperature=998.415    |
 | Etotal =927.895    grad(E)=96.144     E(BOND)=293.334    E(ANGL)=435.966    |
 | E(IMPR)=123.973    E(VDW )=20.511     E(CDIH)=45.920     E(NOE )=8.191      |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1762.674        E(kin)=775.368       temperature=966.996    |
 | Etotal =987.306    grad(E)=107.024    E(BOND)=335.509    E(ANGL)=454.558    |
 | E(IMPR)=122.144    E(VDW )=21.398     E(CDIH)=39.064     E(NOE )=14.634     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1722.355        E(kin)=805.358       temperature=1004.397   |
 | Etotal =916.997    grad(E)=102.877    E(BOND)=295.757    E(ANGL)=424.221    |
 | E(IMPR)=124.291    E(VDW )=20.140     E(CDIH)=36.969     E(NOE )=15.620     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1720.850        E(kin)=808.050       temperature=1007.755   |
 | Etotal =912.800    grad(E)=99.281     E(BOND)=313.576    E(ANGL)=421.167    |
 | E(IMPR)=108.974    E(VDW )=20.107     E(CDIH)=33.283     E(NOE )=15.694     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1729.559        E(kin)=830.273       temperature=1035.470   |
 | Etotal =899.286    grad(E)=100.636    E(BOND)=272.959    E(ANGL)=391.769    |
 | E(IMPR)=147.772    E(VDW )=19.603     E(CDIH)=42.042     E(NOE )=25.140     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1726.712        E(kin)=842.527       temperature=1050.753   |
 | Etotal =884.186    grad(E)=95.230     E(BOND)=280.784    E(ANGL)=399.648    |
 | E(IMPR)=115.089    E(VDW )=18.916     E(CDIH)=45.093     E(NOE )=24.655     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1730.695        E(kin)=756.186       temperature=943.074    |
 | Etotal =974.509    grad(E)=101.187    E(BOND)=320.390    E(ANGL)=438.894    |
 | E(IMPR)=128.043    E(VDW )=16.830     E(CDIH)=37.362     E(NOE )=32.991     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1738.692        E(kin)=818.960       temperature=1021.362   |
 | Etotal =919.732    grad(E)=101.820    E(BOND)=314.886    E(ANGL)=418.277    |
 | E(IMPR)=116.455    E(VDW )=16.073     E(CDIH)=36.333     E(NOE )=17.708     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1713.418        E(kin)=816.282       temperature=1018.021   |
 | Etotal =897.136    grad(E)=100.840    E(BOND)=289.446    E(ANGL)=432.837    |
 | E(IMPR)=102.765    E(VDW )=16.536     E(CDIH)=38.250     E(NOE )=17.302     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1707.755        E(kin)=768.507       temperature=958.440    |
 | Etotal =939.248    grad(E)=101.038    E(BOND)=325.368    E(ANGL)=431.842    |
 | E(IMPR)=121.136    E(VDW )=15.679     E(CDIH)=39.369     E(NOE )=5.853      |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1718.775        E(kin)=818.334       temperature=1020.581   |
 | Etotal =900.441    grad(E)=97.348     E(BOND)=316.480    E(ANGL)=387.792    |
 | E(IMPR)=120.396    E(VDW )=14.691     E(CDIH)=45.795     E(NOE )=15.288     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1721.115        E(kin)=771.725       temperature=962.452    |
 | Etotal =949.391    grad(E)=101.619    E(BOND)=364.322    E(ANGL)=392.677    |
 | E(IMPR)=125.129    E(VDW )=16.082     E(CDIH)=35.936     E(NOE )=15.245     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1729.956        E(kin)=816.550       temperature=1018.356   |
 | Etotal =913.406    grad(E)=100.005    E(BOND)=293.890    E(ANGL)=454.043    |
 | E(IMPR)=99.924     E(VDW )=15.460     E(CDIH)=28.171     E(NOE )=21.918     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1744.316        E(kin)=821.210       temperature=1024.168   |
 | Etotal =923.106    grad(E)=99.371     E(BOND)=276.680    E(ANGL)=442.202    |
 | E(IMPR)=138.964    E(VDW )=14.970     E(CDIH)=27.099     E(NOE )=23.189     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1721.015        E(kin)=847.097       temperature=1056.453   |
 | Etotal =873.917    grad(E)=96.427     E(BOND)=281.052    E(ANGL)=399.524    |
 | E(IMPR)=129.763    E(VDW )=15.160     E(CDIH)=31.727     E(NOE )=16.691     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1719.278        E(kin)=794.954       temperature=991.423    |
 | Etotal =924.324    grad(E)=100.558    E(BOND)=289.155    E(ANGL)=454.201    |
 | E(IMPR)=123.041    E(VDW )=16.529     E(CDIH)=31.746     E(NOE )=9.652      |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1706.916        E(kin)=816.246       temperature=1017.977   |
 | Etotal =890.670    grad(E)=100.196    E(BOND)=291.428    E(ANGL)=411.297    |
 | E(IMPR)=138.822    E(VDW )=15.964     E(CDIH)=21.336     E(NOE )=11.822     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1702.613        E(kin)=763.606       temperature=952.327    |
 | Etotal =939.008    grad(E)=102.716    E(BOND)=310.495    E(ANGL)=446.078    |
 | E(IMPR)=124.247    E(VDW )=14.797     E(CDIH)=25.754     E(NOE )=17.636     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1723.490        E(kin)=792.569       temperature=988.448    |
 | Etotal =930.921    grad(E)=101.907    E(BOND)=328.985    E(ANGL)=429.525    |
 | E(IMPR)=117.178    E(VDW )=15.203     E(CDIH)=23.216     E(NOE )=16.814     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1674.253        E(kin)=825.797       temperature=1029.888   |
 | Etotal =848.456    grad(E)=97.255     E(BOND)=285.449    E(ANGL)=421.580    |
 | E(IMPR)=89.456     E(VDW )=16.090     E(CDIH)=24.629     E(NOE )=11.253     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1697.154        E(kin)=828.185       temperature=1032.866   |
 | Etotal =868.970    grad(E)=93.812     E(BOND)=277.245    E(ANGL)=431.774    |
 | E(IMPR)=91.244     E(VDW )=16.974     E(CDIH)=32.597     E(NOE )=19.135     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1702.438        E(kin)=805.539       temperature=1004.623   |
 | Etotal =896.900    grad(E)=96.365     E(BOND)=299.537    E(ANGL)=399.407    |
 | E(IMPR)=127.452    E(VDW )=19.593     E(CDIH)=35.116     E(NOE )=15.794     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1726.971        E(kin)=795.146       temperature=991.662    |
 | Etotal =931.825    grad(E)=101.670    E(BOND)=333.002    E(ANGL)=427.266    |
 | E(IMPR)=109.162    E(VDW )=20.148     E(CDIH)=37.408     E(NOE )=4.839      |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1735.271        E(kin)=759.820       temperature=947.606    |
 | Etotal =975.450    grad(E)=99.421     E(BOND)=328.367    E(ANGL)=458.023    |
 | E(IMPR)=119.698    E(VDW )=19.311     E(CDIH)=39.739     E(NOE )=10.313     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1715.729        E(kin)=791.776       temperature=987.459    |
 | Etotal =923.953    grad(E)=100.017    E(BOND)=273.822    E(ANGL)=489.171    |
 | E(IMPR)=93.170     E(VDW )=18.199     E(CDIH)=34.257     E(NOE )=15.334     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1688.763        E(kin)=780.276       temperature=973.117    |
 | Etotal =908.487    grad(E)=97.112     E(BOND)=317.379    E(ANGL)=426.752    |
 | E(IMPR)=106.677    E(VDW )=17.828     E(CDIH)=25.375     E(NOE )=14.476     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1732.768        E(kin)=809.153       temperature=1009.131   |
 | Etotal =923.615    grad(E)=95.730     E(BOND)=295.899    E(ANGL)=454.478    |
 | E(IMPR)=113.584    E(VDW )=18.489     E(CDIH)=29.185     E(NOE )=11.979     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1724.743        E(kin)=815.417       temperature=1016.943   |
 | Etotal =909.326    grad(E)=96.530     E(BOND)=324.857    E(ANGL)=401.263    |
 | E(IMPR)=100.185    E(VDW )=18.859     E(CDIH)=26.527     E(NOE )=37.635     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1730.277        E(kin)=841.890       temperature=1049.958   |
 | Etotal =888.387    grad(E)=99.300     E(BOND)=307.003    E(ANGL)=397.528    |
 | E(IMPR)=115.983    E(VDW )=20.980     E(CDIH)=28.941     E(NOE )=17.952     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1745.042        E(kin)=799.139       temperature=996.643    |
 | Etotal =945.903    grad(E)=105.548    E(BOND)=294.441    E(ANGL)=442.125    |
 | E(IMPR)=134.947    E(VDW )=22.118     E(CDIH)=30.832     E(NOE )=21.439     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1759.633        E(kin)=748.164       temperature=933.068    |
 | Etotal =1011.469   grad(E)=103.756    E(BOND)=322.941    E(ANGL)=471.777    |
 | E(IMPR)=132.598    E(VDW )=21.158     E(CDIH)=41.483     E(NOE )=21.512     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1771.404        E(kin)=811.544       temperature=1012.112   |
 | Etotal =959.860    grad(E)=108.030    E(BOND)=318.044    E(ANGL)=434.412    |
 | E(IMPR)=133.060    E(VDW )=18.898     E(CDIH)=35.338     E(NOE )=20.109     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1732.123        E(kin)=805.810       temperature=1004.962   |
 | Etotal =926.313    grad(E)=102.874    E(BOND)=289.231    E(ANGL)=435.277    |
 | E(IMPR)=133.263    E(VDW )=16.965     E(CDIH)=34.841     E(NOE )=16.736     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1736.868        E(kin)=857.704       temperature=1069.681   |
 | Etotal =879.164    grad(E)=99.451     E(BOND)=300.475    E(ANGL)=394.371    |
 | E(IMPR)=119.592    E(VDW )=15.844     E(CDIH)=31.139     E(NOE )=17.742     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1724.749        E(kin)=758.068       temperature=945.421    |
 | Etotal =966.680    grad(E)=101.555    E(BOND)=303.722    E(ANGL)=472.007    |
 | E(IMPR)=116.059    E(VDW )=14.982     E(CDIH)=38.699     E(NOE )=21.212     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1705.766        E(kin)=834.929       temperature=1041.277   |
 | Etotal =870.838    grad(E)=97.861     E(BOND)=291.453    E(ANGL)=416.630    |
 | E(IMPR)=97.096     E(VDW )=14.420     E(CDIH)=33.953     E(NOE )=17.286     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1697.801        E(kin)=791.344       temperature=986.920    |
 | Etotal =906.457    grad(E)=101.806    E(BOND)=307.579    E(ANGL)=405.537    |
 | E(IMPR)=133.377    E(VDW )=14.082     E(CDIH)=28.649     E(NOE )=17.233     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1720.062        E(kin)=787.396       temperature=981.997    |
 | Etotal =932.665    grad(E)=101.575    E(BOND)=352.468    E(ANGL)=394.501    |
 | E(IMPR)=125.252    E(VDW )=14.135     E(CDIH)=30.467     E(NOE )=15.842     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1709.232        E(kin)=762.615       temperature=951.091    |
 | Etotal =946.618    grad(E)=100.742    E(BOND)=326.249    E(ANGL)=444.828    |
 | E(IMPR)=123.688    E(VDW )=14.441     E(CDIH)=25.892     E(NOE )=11.520     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1741.049        E(kin)=838.151       temperature=1045.296   |
 | Etotal =902.898    grad(E)=99.694     E(BOND)=307.993    E(ANGL)=405.486    |
 | E(IMPR)=114.116    E(VDW )=15.310     E(CDIH)=36.086     E(NOE )=23.908     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1734.001        E(kin)=827.682       temperature=1032.239   |
 | Etotal =906.319    grad(E)=100.724    E(BOND)=293.235    E(ANGL)=428.133    |
 | E(IMPR)=114.113    E(VDW )=15.813     E(CDIH)=30.034     E(NOE )=24.992     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1713.279        E(kin)=845.124       temperature=1053.992   |
 | Etotal =868.155    grad(E)=97.830     E(BOND)=298.910    E(ANGL)=411.267    |
 | E(IMPR)=91.801     E(VDW )=14.387     E(CDIH)=24.871     E(NOE )=26.918     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1706.131        E(kin)=840.848       temperature=1048.659   |
 | Etotal =865.282    grad(E)=96.906     E(BOND)=300.543    E(ANGL)=404.194    |
 | E(IMPR)=104.426    E(VDW )=14.459     E(CDIH)=23.537     E(NOE )=18.125     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1719.222        E(kin)=769.758       temperature=960.000    |
 | Etotal =949.464    grad(E)=101.366    E(BOND)=317.689    E(ANGL)=463.897    |
 | E(IMPR)=95.099     E(VDW )=14.429     E(CDIH)=24.509     E(NOE )=33.840     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1708.769        E(kin)=795.453       temperature=992.045    |
 | Etotal =913.316    grad(E)=97.687     E(BOND)=325.457    E(ANGL)=419.227    |
 | E(IMPR)=101.370    E(VDW )=15.866     E(CDIH)=32.311     E(NOE )=19.086     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1705.847        E(kin)=788.165       temperature=982.956    |
 | Etotal =917.682    grad(E)=96.439     E(BOND)=301.832    E(ANGL)=445.771    |
 | E(IMPR)=100.763    E(VDW )=15.964     E(CDIH)=33.169     E(NOE )=20.185     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1707.304        E(kin)=800.785       temperature=998.695    |
 | Etotal =906.519    grad(E)=98.286     E(BOND)=277.210    E(ANGL)=447.007    |
 | E(IMPR)=111.325    E(VDW )=15.897     E(CDIH)=30.091     E(NOE )=24.990     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1700.656        E(kin)=845.139       temperature=1054.011   |
 | Etotal =855.516    grad(E)=88.914     E(BOND)=284.466    E(ANGL)=382.994    |
 | E(IMPR)=118.493    E(VDW )=16.841     E(CDIH)=29.399     E(NOE )=23.324     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1724.731        E(kin)=842.206       temperature=1050.353   |
 | Etotal =882.525    grad(E)=93.937     E(BOND)=272.621    E(ANGL)=426.688    |
 | E(IMPR)=126.943    E(VDW )=16.903     E(CDIH)=30.756     E(NOE )=8.613      |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1716.696        E(kin)=791.064       temperature=986.571    |
 | Etotal =925.633    grad(E)=95.151     E(BOND)=311.152    E(ANGL)=435.089    |
 | E(IMPR)=113.792    E(VDW )=18.971     E(CDIH)=31.059     E(NOE )=15.568     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1723.671        E(kin)=783.210       temperature=976.777    |
 | Etotal =940.461    grad(E)=96.435     E(BOND)=328.296    E(ANGL)=431.723    |
 | E(IMPR)=107.692    E(VDW )=20.194     E(CDIH)=32.668     E(NOE )=19.886     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1745.383        E(kin)=821.379       temperature=1024.378   |
 | Etotal =924.004    grad(E)=97.963     E(BOND)=303.722    E(ANGL)=462.042    |
 | E(IMPR)=87.256     E(VDW )=20.010     E(CDIH)=32.712     E(NOE )=18.262     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1725.987        E(kin)=838.989       temperature=1046.341   |
 | Etotal =886.998    grad(E)=95.677     E(BOND)=272.303    E(ANGL)=454.085    |
 | E(IMPR)=96.328     E(VDW )=19.126     E(CDIH)=31.580     E(NOE )=13.576     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1724.767        E(kin)=817.977       temperature=1020.135   |
 | Etotal =906.790    grad(E)=94.851     E(BOND)=313.257    E(ANGL)=407.747    |
 | E(IMPR)=110.473    E(VDW )=18.763     E(CDIH)=41.190     E(NOE )=15.360     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1732.241        E(kin)=773.112       temperature=964.182    |
 | Etotal =959.129    grad(E)=99.469     E(BOND)=358.765    E(ANGL)=415.458    |
 | E(IMPR)=105.352    E(VDW )=19.327     E(CDIH)=46.064     E(NOE )=14.163     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1712.787        E(kin)=811.072       temperature=1011.524   |
 | Etotal =901.715    grad(E)=94.319     E(BOND)=300.715    E(ANGL)=420.499    |
 | E(IMPR)=106.995    E(VDW )=19.048     E(CDIH)=39.468     E(NOE )=14.990     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1709.670        E(kin)=799.297       temperature=996.839    |
 | Etotal =910.372    grad(E)=95.992     E(BOND)=273.887    E(ANGL)=456.423    |
 | E(IMPR)=109.121    E(VDW )=18.507     E(CDIH)=36.068     E(NOE )=16.365     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1718.817        E(kin)=790.930       temperature=986.404    |
 | Etotal =927.887    grad(E)=96.835     E(BOND)=319.570    E(ANGL)=428.864    |
 | E(IMPR)=119.214    E(VDW )=17.285     E(CDIH)=32.554     E(NOE )=10.402     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1708.120        E(kin)=799.344       temperature=996.897    |
 | Etotal =908.776    grad(E)=96.749     E(BOND)=337.889    E(ANGL)=413.663    |
 | E(IMPR)=94.002     E(VDW )=16.592     E(CDIH)=38.107     E(NOE )=8.523      |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1715.611        E(kin)=793.391       temperature=989.473    |
 | Etotal =922.220    grad(E)=96.663     E(BOND)=293.929    E(ANGL)=438.922    |
 | E(IMPR)=132.047    E(VDW )=15.433     E(CDIH)=34.592     E(NOE )=7.297      |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1720.082        E(kin)=779.008       temperature=971.535    |
 | Etotal =941.075    grad(E)=95.838     E(BOND)=338.350    E(ANGL)=432.158    |
 | E(IMPR)=101.024    E(VDW )=15.010     E(CDIH)=32.927     E(NOE )=21.606     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1699.475        E(kin)=823.274       temperature=1026.742   |
 | Etotal =876.201    grad(E)=90.981     E(BOND)=311.542    E(ANGL)=405.385    |
 | E(IMPR)=93.347     E(VDW )=16.005     E(CDIH)=31.099     E(NOE )=18.824     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1721.683        E(kin)=845.836       temperature=1054.880   |
 | Etotal =875.848    grad(E)=92.019     E(BOND)=289.414    E(ANGL)=406.846    |
 | E(IMPR)=95.410     E(VDW )=16.385     E(CDIH)=34.086     E(NOE )=33.706     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1715.329        E(kin)=823.830       temperature=1027.435   |
 | Etotal =891.499    grad(E)=96.114     E(BOND)=247.062    E(ANGL)=463.508    |
 | E(IMPR)=117.790    E(VDW )=17.047     E(CDIH)=27.107     E(NOE )=18.984     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1709.537        E(kin)=783.302       temperature=976.891    |
 | Etotal =926.235    grad(E)=97.285     E(BOND)=356.917    E(ANGL)=407.626    |
 | E(IMPR)=102.711    E(VDW )=17.189     E(CDIH)=29.803     E(NOE )=11.989     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1694.296        E(kin)=829.839       temperature=1034.929   |
 | Etotal =864.457    grad(E)=91.987     E(BOND)=314.058    E(ANGL)=404.568    |
 | E(IMPR)=80.477     E(VDW )=15.892     E(CDIH)=40.323     E(NOE )=9.139      |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1682.442        E(kin)=819.292       temperature=1021.776   |
 | Etotal =863.150    grad(E)=92.773     E(BOND)=315.724    E(ANGL)=398.378    |
 | E(IMPR)=94.985     E(VDW )=15.927     E(CDIH)=28.695     E(NOE )=9.442      |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1674.610        E(kin)=810.320       temperature=1010.587   |
 | Etotal =864.290    grad(E)=94.697     E(BOND)=288.967    E(ANGL)=424.172    |
 | E(IMPR)=92.488     E(VDW )=17.122     E(CDIH)=26.069     E(NOE )=15.472     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1704.660        E(kin)=789.502       temperature=984.623    |
 | Etotal =915.159    grad(E)=94.834     E(BOND)=316.785    E(ANGL)=433.205    |
 | E(IMPR)=94.920     E(VDW )=16.881     E(CDIH)=33.279     E(NOE )=20.089     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1694.764        E(kin)=791.236       temperature=986.785    |
 | Etotal =903.529    grad(E)=93.311     E(BOND)=307.304    E(ANGL)=444.771    |
 | E(IMPR)=89.946     E(VDW )=16.928     E(CDIH)=32.700     E(NOE )=11.880     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1685.645        E(kin)=761.698       temperature=949.948    |
 | Etotal =923.947    grad(E)=94.414     E(BOND)=321.558    E(ANGL)=419.795    |
 | E(IMPR)=117.920    E(VDW )=16.400     E(CDIH)=27.446     E(NOE )=20.828     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1706.268        E(kin)=768.432       temperature=958.345    |
 | Etotal =937.837    grad(E)=94.677     E(BOND)=336.316    E(ANGL)=450.485    |
 | E(IMPR)=79.041     E(VDW )=15.521     E(CDIH)=39.216     E(NOE )=17.257     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1705.400        E(kin)=779.517       temperature=972.170    |
 | Etotal =925.883    grad(E)=92.379     E(BOND)=327.110    E(ANGL)=405.277    |
 | E(IMPR)=119.392    E(VDW )=16.151     E(CDIH)=37.159     E(NOE )=20.793     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1709.413        E(kin)=776.814       temperature=968.800    |
 | Etotal =932.599    grad(E)=95.871     E(BOND)=327.556    E(ANGL)=416.562    |
 | E(IMPR)=119.813    E(VDW )=16.407     E(CDIH)=33.733     E(NOE )=18.529     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1684.965        E(kin)=817.107       temperature=1019.051   |
 | Etotal =867.858    grad(E)=89.558     E(BOND)=288.855    E(ANGL)=433.613    |
 | E(IMPR)=80.382     E(VDW )=15.696     E(CDIH)=35.326     E(NOE )=13.986     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1722.683        E(kin)=783.893       temperature=977.628    |
 | Etotal =938.790    grad(E)=93.968     E(BOND)=316.194    E(ANGL)=446.867    |
 | E(IMPR)=106.932    E(VDW )=14.182     E(CDIH)=33.568     E(NOE )=21.046     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1705.540        E(kin)=785.371       temperature=979.472    |
 | Etotal =920.169    grad(E)=93.729     E(BOND)=311.663    E(ANGL)=421.205    |
 | E(IMPR)=123.783    E(VDW )=13.852     E(CDIH)=33.595     E(NOE )=16.071     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1689.646        E(kin)=837.532       temperature=1044.524   |
 | Etotal =852.113    grad(E)=91.837     E(BOND)=324.204    E(ANGL)=375.833    |
 | E(IMPR)=98.428     E(VDW )=12.764     E(CDIH)=29.170     E(NOE )=11.715     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1698.389        E(kin)=752.618       temperature=938.623    |
 | Etotal =945.772    grad(E)=96.299     E(BOND)=308.097    E(ANGL)=455.614    |
 | E(IMPR)=115.163    E(VDW )=12.486     E(CDIH)=36.467     E(NOE )=17.945     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1699.045        E(kin)=822.729       temperature=1026.062   |
 | Etotal =876.316    grad(E)=93.600     E(BOND)=290.148    E(ANGL)=403.188    |
 | E(IMPR)=127.765    E(VDW )=12.125     E(CDIH)=30.060     E(NOE )=13.029     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2809.934        E(kin)=790.488       temperature=985.853    |
 | Etotal =2019.446   grad(E)=112.718    E(BOND)=298.784    E(ANGL)=432.036    |
 | E(IMPR)=118.954    E(VDW )=6.554      E(CDIH)=1146.591   E(NOE )=16.527     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1612.648        E(kin)=815.127       temperature=1016.582   |
 | Etotal =797.520    grad(E)=68.590     E(BOND)=205.274    E(ANGL)=347.079    |
 | E(IMPR)=100.988    E(VDW )=27.395     E(CDIH)=85.459     E(NOE )=31.326     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.07009     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1622.825        E(kin)=815.127       temperature=1016.582   |
 | Etotal =807.697    grad(E)=68.591     E(BOND)=205.274    E(ANGL)=347.079    |
 | E(IMPR)=100.988    E(VDW )=37.572     E(CDIH)=85.459     E(NOE )=31.326     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1537.490        E(kin)=704.419       temperature=878.512    |
 | Etotal =833.071    grad(E)=75.334     E(BOND)=229.671    E(ANGL)=355.567    |
 | E(IMPR)=87.788     E(VDW )=13.629     E(CDIH)=32.420     E(NOE )=113.996    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.976124     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1541.944        E(kin)=704.419       temperature=878.512    |
 | Etotal =837.526    grad(E)=75.333     E(BOND)=229.671    E(ANGL)=355.567    |
 | E(IMPR)=87.788     E(VDW )=18.084     E(CDIH)=32.420     E(NOE )=113.996    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1406.573        E(kin)=697.889       temperature=870.368    |
 | Etotal =708.685    grad(E)=73.061     E(BOND)=173.729    E(ANGL)=303.100    |
 | E(IMPR)=70.732     E(VDW )=11.565     E(CDIH)=41.946     E(NOE )=107.614    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02396     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1410.147        E(kin)=697.889       temperature=870.368    |
 | Etotal =712.258    grad(E)=73.061     E(BOND)=173.729    E(ANGL)=303.100    |
 | E(IMPR)=70.732     E(VDW )=15.138     E(CDIH)=41.946     E(NOE )=107.614    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1366.729        E(kin)=675.217       temperature=842.093    |
 | Etotal =691.512    grad(E)=72.672     E(BOND)=198.343    E(ANGL)=294.783    |
 | E(IMPR)=70.611     E(VDW )=23.078     E(CDIH)=29.196     E(NOE )=75.501     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05262     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1374.216        E(kin)=675.217       temperature=842.093    |
 | Etotal =698.999    grad(E)=72.676     E(BOND)=198.343    E(ANGL)=294.783    |
 | E(IMPR)=70.611     E(VDW )=30.565     E(CDIH)=29.196     E(NOE )=75.501     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1278.004        E(kin)=597.469       temperature=745.130    |
 | Etotal =680.536    grad(E)=76.498     E(BOND)=185.903    E(ANGL)=314.039    |
 | E(IMPR)=81.832     E(VDW )=22.443     E(CDIH)=17.857     E(NOE )=58.462     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993507     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1285.059        E(kin)=597.469       temperature=745.130    |
 | Etotal =687.591    grad(E)=76.504     E(BOND)=185.903    E(ANGL)=314.039    |
 | E(IMPR)=81.832     E(VDW )=29.498     E(CDIH)=17.857     E(NOE )=58.462     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1207.692        E(kin)=543.116       temperature=677.344    |
 | Etotal =664.576    grad(E)=75.040     E(BOND)=172.081    E(ANGL)=303.206    |
 | E(IMPR)=77.859     E(VDW )=23.262     E(CDIH)=31.274     E(NOE )=56.894     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967634     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1214.487        E(kin)=543.116       temperature=677.344    |
 | Etotal =671.372    grad(E)=75.044     E(BOND)=172.081    E(ANGL)=303.206    |
 | E(IMPR)=77.859     E(VDW )=30.057     E(CDIH)=31.274     E(NOE )=56.894     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1140.333        E(kin)=497.858       temperature=620.901    |
 | Etotal =642.475    grad(E)=73.761     E(BOND)=203.637    E(ANGL)=282.303    |
 | E(IMPR)=63.156     E(VDW )=31.996     E(CDIH)=30.329     E(NOE )=31.054     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.955233     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1149.785        E(kin)=497.858       temperature=620.901    |
 | Etotal =651.927    grad(E)=73.758     E(BOND)=203.637    E(ANGL)=282.303    |
 | E(IMPR)=63.156     E(VDW )=41.448     E(CDIH)=30.329     E(NOE )=31.054     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1059.951        E(kin)=500.828       temperature=624.605    |
 | Etotal =559.123    grad(E)=70.398     E(BOND)=160.771    E(ANGL)=242.483    |
 | E(IMPR)=60.125     E(VDW )=19.178     E(CDIH)=10.317     E(NOE )=66.250     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04101     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1064.567        E(kin)=500.828       temperature=624.605    |
 | Etotal =563.739    grad(E)=70.399     E(BOND)=160.771    E(ANGL)=242.483    |
 | E(IMPR)=60.125     E(VDW )=23.794     E(CDIH)=10.317     E(NOE )=66.250     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=978.625         E(kin)=463.339       temperature=577.851    |
 | Etotal =515.286    grad(E)=66.839     E(BOND)=158.859    E(ANGL)=213.702    |
 | E(IMPR)=52.181     E(VDW )=30.095     E(CDIH)=22.522     E(NOE )=37.927     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05064     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=985.934         E(kin)=463.339       temperature=577.851    |
 | Etotal =522.596    grad(E)=66.842     E(BOND)=158.859    E(ANGL)=213.702    |
 | E(IMPR)=52.181     E(VDW )=37.404     E(CDIH)=22.522     E(NOE )=37.927     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=920.449         E(kin)=401.996       temperature=501.347    |
 | Etotal =518.453    grad(E)=63.531     E(BOND)=144.900    E(ANGL)=233.665    |
 | E(IMPR)=43.590     E(VDW )=20.252     E(CDIH)=25.915     E(NOE )=50.131     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00269     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=924.280         E(kin)=401.996       temperature=501.347    |
 | Etotal =522.285    grad(E)=63.542     E(BOND)=144.900    E(ANGL)=233.665    |
 | E(IMPR)=43.590     E(VDW )=24.084     E(CDIH)=25.915     E(NOE )=50.131     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=843.417         E(kin)=360.464       temperature=449.551    |
 | Etotal =482.953    grad(E)=65.243     E(BOND)=142.303    E(ANGL)=197.354    |
 | E(IMPR)=54.836     E(VDW )=27.436     E(CDIH)=19.406     E(NOE )=41.617     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999002     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=848.738         E(kin)=360.464       temperature=449.551    |
 | Etotal =488.274    grad(E)=65.259     E(BOND)=142.303    E(ANGL)=197.354    |
 | E(IMPR)=54.836     E(VDW )=32.757     E(CDIH)=19.406     E(NOE )=41.617     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=755.794         E(kin)=329.762       temperature=411.261    |
 | Etotal =426.032    grad(E)=61.489     E(BOND)=117.020    E(ANGL)=175.708    |
 | E(IMPR)=41.545     E(VDW )=27.369     E(CDIH)=19.780     E(NOE )=44.610     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02815     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=761.091         E(kin)=329.762       temperature=411.261    |
 | Etotal =431.329    grad(E)=61.479     E(BOND)=117.020    E(ANGL)=175.708    |
 | E(IMPR)=41.545     E(VDW )=32.665     E(CDIH)=19.780     E(NOE )=44.610     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=667.532         E(kin)=268.510       temperature=334.870    |
 | Etotal =399.023    grad(E)=58.247     E(BOND)=107.069    E(ANGL)=153.882    |
 | E(IMPR)=34.784     E(VDW )=21.523     E(CDIH)=17.052     E(NOE )=64.713     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.956772     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=669.916         E(kin)=268.510       temperature=334.870    |
 | Etotal =401.407    grad(E)=58.276     E(BOND)=107.069    E(ANGL)=153.882    |
 | E(IMPR)=34.784     E(VDW )=23.907     E(CDIH)=17.052     E(NOE )=64.713     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=584.967         E(kin)=252.175       temperature=314.498    |
 | Etotal =332.793    grad(E)=50.358     E(BOND)=85.520     E(ANGL)=130.718    |
 | E(IMPR)=32.958     E(VDW )=13.626     E(CDIH)=14.327     E(NOE )=55.643     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04833     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=585.357         E(kin)=252.175       temperature=314.498    |
 | Etotal =333.182    grad(E)=50.380     E(BOND)=85.520     E(ANGL)=130.718    |
 | E(IMPR)=32.958     E(VDW )=14.016     E(CDIH)=14.327     E(NOE )=55.643     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=517.222         E(kin)=198.876       temperature=248.027    |
 | Etotal =318.346    grad(E)=51.820     E(BOND)=68.929     E(ANGL)=120.891    |
 | E(IMPR)=43.378     E(VDW )=13.820     E(CDIH)=8.375      E(NOE )=62.953     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992109     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=517.441         E(kin)=198.876       temperature=248.027    |
 | Etotal =318.565    grad(E)=51.830     E(BOND)=68.929     E(ANGL)=120.891    |
 | E(IMPR)=43.378     E(VDW )=14.038     E(CDIH)=8.375      E(NOE )=62.953     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=423.704         E(kin)=170.794       temperature=213.005    |
 | Etotal =252.909    grad(E)=41.758     E(BOND)=59.906     E(ANGL)=89.355     |
 | E(IMPR)=21.269     E(VDW )=11.286     E(CDIH)=14.309     E(NOE )=56.785     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06503     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=423.708         E(kin)=170.794       temperature=213.005    |
 | Etotal =252.914    grad(E)=41.754     E(BOND)=59.906     E(ANGL)=89.355     |
 | E(IMPR)=21.269     E(VDW )=11.291     E(CDIH)=14.309     E(NOE )=56.785     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=346.349         E(kin)=119.000       temperature=148.411    |
 | Etotal =227.349    grad(E)=40.086     E(BOND)=48.320     E(ANGL)=69.664     |
 | E(IMPR)=22.528     E(VDW )=8.003      E(CDIH)=11.554     E(NOE )=67.280     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989403     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=344.928         E(kin)=119.000       temperature=148.411    |
 | Etotal =225.927    grad(E)=40.111     E(BOND)=48.320     E(ANGL)=69.664     |
 | E(IMPR)=22.528     E(VDW )=6.581      E(CDIH)=11.554     E(NOE )=67.280     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=262.014         E(kin)=78.956        temperature=98.470     |
 | Etotal =183.058    grad(E)=33.170     E(BOND)=36.405     E(ANGL)=53.730     |
 | E(IMPR)=16.201     E(VDW )=5.153      E(CDIH)=13.437     E(NOE )=58.132     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.984698     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =127.139    grad(E)=2.983      E(BOND)=4.619      E(ANGL)=20.248     |
 | E(IMPR)=4.333      E(VDW )=26.316     E(CDIH)=12.684     E(NOE )=58.939     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.317    grad(E)=1.924      E(BOND)=4.213      E(ANGL)=20.414     |
 | E(IMPR)=3.336      E(VDW )=22.766     E(CDIH)=12.020     E(NOE )=59.568     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.779    grad(E)=1.484      E(BOND)=4.072      E(ANGL)=20.858     |
 | E(IMPR)=2.968      E(VDW )=20.935     E(CDIH)=11.241     E(NOE )=59.705     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.676    grad(E)=1.647      E(BOND)=3.502      E(ANGL)=20.811     |
 | E(IMPR)=2.939      E(VDW )=19.330     E(CDIH)=11.408     E(NOE )=59.686     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.824    grad(E)=1.467      E(BOND)=3.427      E(ANGL)=20.364     |
 | E(IMPR)=2.993      E(VDW )=18.165     E(CDIH)=11.279     E(NOE )=59.596     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.678    grad(E)=1.266      E(BOND)=3.465      E(ANGL)=19.936     |
 | E(IMPR)=3.111      E(VDW )=17.376     E(CDIH)=11.068     E(NOE )=59.722     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.914    grad(E)=0.911      E(BOND)=3.382      E(ANGL)=19.962     |
 | E(IMPR)=2.974      E(VDW )=16.619     E(CDIH)=10.965     E(NOE )=60.012     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.254    grad(E)=0.718      E(BOND)=3.354      E(ANGL)=19.759     |
 | E(IMPR)=3.033      E(VDW )=16.070     E(CDIH)=10.814     E(NOE )=60.223     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.836    grad(E)=0.723      E(BOND)=3.347      E(ANGL)=19.337     |
 | E(IMPR)=3.000      E(VDW )=15.819     E(CDIH)=10.974     E(NOE )=60.359     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.368    grad(E)=0.605      E(BOND)=3.241      E(ANGL)=19.169     |
 | E(IMPR)=2.984      E(VDW )=15.683     E(CDIH)=10.881     E(NOE )=60.411     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.965    grad(E)=0.643      E(BOND)=3.306      E(ANGL)=19.068     |
 | E(IMPR)=2.887      E(VDW )=15.452     E(CDIH)=10.743     E(NOE )=60.510     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.642    grad(E)=0.631      E(BOND)=3.341      E(ANGL)=19.226     |
 | E(IMPR)=2.954      E(VDW )=15.043     E(CDIH)=11.002     E(NOE )=60.076     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.348    grad(E)=0.576      E(BOND)=3.379      E(ANGL)=19.563     |
 | E(IMPR)=2.963      E(VDW )=14.640     E(CDIH)=10.946     E(NOE )=59.857     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.028    grad(E)=0.486      E(BOND)=3.367      E(ANGL)=19.466     |
 | E(IMPR)=2.934      E(VDW )=14.408     E(CDIH)=10.904     E(NOE )=59.949     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.861    grad(E)=0.396      E(BOND)=3.303      E(ANGL)=19.424     |
 | E(IMPR)=2.871      E(VDW )=14.266     E(CDIH)=11.175     E(NOE )=59.823     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.668    grad(E)=0.424      E(BOND)=3.283      E(ANGL)=19.258     |
 | E(IMPR)=2.808      E(VDW )=14.141     E(CDIH)=11.320     E(NOE )=59.858     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.527    grad(E)=0.384      E(BOND)=3.401      E(ANGL)=19.329     |
 | E(IMPR)=2.822      E(VDW )=13.967     E(CDIH)=11.509     E(NOE )=59.498     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.346    grad(E)=0.541      E(BOND)=3.349      E(ANGL)=19.236     |
 | E(IMPR)=2.807      E(VDW )=13.781     E(CDIH)=11.622     E(NOE )=59.551     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.094    grad(E)=0.499      E(BOND)=3.243      E(ANGL)=18.955     |
 | E(IMPR)=2.762      E(VDW )=13.666     E(CDIH)=11.539     E(NOE )=59.928     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.803    grad(E)=0.519      E(BOND)=3.175      E(ANGL)=19.089     |
 | E(IMPR)=2.725      E(VDW )=13.349     E(CDIH)=11.498     E(NOE )=59.967     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.643    grad(E)=0.352      E(BOND)=3.274      E(ANGL)=19.173     |
 | E(IMPR)=2.803      E(VDW )=13.373     E(CDIH)=11.494     E(NOE )=59.526     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.517    grad(E)=0.303      E(BOND)=3.263      E(ANGL)=19.192     |
 | E(IMPR)=2.873      E(VDW )=13.330     E(CDIH)=11.575     E(NOE )=59.284     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.420    grad(E)=0.370      E(BOND)=3.201      E(ANGL)=19.209     |
 | E(IMPR)=2.877      E(VDW )=13.223     E(CDIH)=11.734     E(NOE )=59.176     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.278    grad(E)=0.432      E(BOND)=3.178      E(ANGL)=19.019     |
 | E(IMPR)=2.771      E(VDW )=13.291     E(CDIH)=11.894     E(NOE )=59.124     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.151    grad(E)=0.350      E(BOND)=3.183      E(ANGL)=19.058     |
 | E(IMPR)=2.773      E(VDW )=13.419     E(CDIH)=11.852     E(NOE )=58.866     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.961    grad(E)=0.476      E(BOND)=3.158      E(ANGL)=18.971     |
 | E(IMPR)=2.825      E(VDW )=13.237     E(CDIH)=11.945     E(NOE )=58.826     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.696    grad(E)=0.577      E(BOND)=3.207      E(ANGL)=19.286     |
 | E(IMPR)=2.908      E(VDW )=13.125     E(CDIH)=11.857     E(NOE )=58.314     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.424    grad(E)=0.393      E(BOND)=3.204      E(ANGL)=19.281     |
 | E(IMPR)=2.894      E(VDW )=13.062     E(CDIH)=12.052     E(NOE )=57.932     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.284    grad(E)=0.421      E(BOND)=3.188      E(ANGL)=19.039     |
 | E(IMPR)=2.831      E(VDW )=13.198     E(CDIH)=11.990     E(NOE )=58.038     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.110    grad(E)=0.390      E(BOND)=3.162      E(ANGL)=18.860     |
 | E(IMPR)=2.792      E(VDW )=13.131     E(CDIH)=12.048     E(NOE )=58.116     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =107.962    grad(E)=0.385      E(BOND)=3.172      E(ANGL)=18.832     |
 | E(IMPR)=2.826      E(VDW )=13.149     E(CDIH)=11.963     E(NOE )=58.021     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =107.846    grad(E)=0.439      E(BOND)=3.212      E(ANGL)=18.962     |
 | E(IMPR)=2.810      E(VDW )=13.009     E(CDIH)=11.964     E(NOE )=57.890     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =107.747    grad(E)=0.267      E(BOND)=3.165      E(ANGL)=19.022     |
 | E(IMPR)=2.854      E(VDW )=12.940     E(CDIH)=11.914     E(NOE )=57.852     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =107.707    grad(E)=0.251      E(BOND)=3.150      E(ANGL)=18.935     |
 | E(IMPR)=2.837      E(VDW )=12.955     E(CDIH)=11.885     E(NOE )=57.945     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =107.666    grad(E)=0.194      E(BOND)=3.111      E(ANGL)=18.888     |
 | E(IMPR)=2.818      E(VDW )=12.995     E(CDIH)=11.797     E(NOE )=58.056     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =107.634    grad(E)=0.192      E(BOND)=3.100      E(ANGL)=18.946     |
 | E(IMPR)=2.807      E(VDW )=12.908     E(CDIH)=11.878     E(NOE )=57.995     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =107.616    grad(E)=0.132      E(BOND)=3.114      E(ANGL)=18.979     |
 | E(IMPR)=2.822      E(VDW )=12.874     E(CDIH)=11.861     E(NOE )=57.965     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =107.590    grad(E)=0.292      E(BOND)=3.116      E(ANGL)=18.943     |
 | E(IMPR)=2.843      E(VDW )=12.771     E(CDIH)=11.860     E(NOE )=58.056     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =107.547    grad(E)=0.263      E(BOND)=3.130      E(ANGL)=18.853     |
 | E(IMPR)=2.836      E(VDW )=12.730     E(CDIH)=11.900     E(NOE )=58.098     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =107.486    grad(E)=0.252      E(BOND)=3.094      E(ANGL)=18.750     |
 | E(IMPR)=2.777      E(VDW )=12.802     E(CDIH)=11.950     E(NOE )=58.112     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.123 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.123  E(NOE)=  43.650

 NOEPRI: RMS diff. =   0.086,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.086,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.855163E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.561  Energy=    0.013 C=    1.000 Equil=  -70.065 Delta=   -6.504
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.703  Energy=    0.037 C=    1.000 Equil=  -31.762 Delta=  -11.059
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.859
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.85886     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.003
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.337287E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.498
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.498193     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.357
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.357085     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_67.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_67.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    68.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.136469028E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.19607     -0.26351      0.22863
         ang. mom. [amu A/ps]  : -13909.71250 -58483.38140 -27743.00576
         kin. ener. [Kcal/mol] :      5.14834
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1540.664        E(kin)=761.136       temperature=949.246    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1947.376        E(kin)=785.726       temperature=979.913    |
 | Etotal =1161.650   grad(E)=56.298     E(BOND)=214.973    E(ANGL)=371.004    |
 | E(IMPR)=106.923    E(VDW )=11.756     E(CDIH)=134.322    E(NOE )=322.672    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1864.218        E(kin)=831.130       temperature=1036.539   |
 | Etotal =1033.088   grad(E)=53.367     E(BOND)=198.674    E(ANGL)=374.461    |
 | E(IMPR)=91.978     E(VDW )=16.918     E(CDIH)=110.286    E(NOE )=240.771    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1799.222        E(kin)=777.455       temperature=969.599    |
 | Etotal =1021.766   grad(E)=52.777     E(BOND)=193.606    E(ANGL)=410.022    |
 | E(IMPR)=103.956    E(VDW )=19.303     E(CDIH)=112.625    E(NOE )=182.255    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1769.087        E(kin)=805.514       temperature=1004.593   |
 | Etotal =963.573    grad(E)=54.612     E(BOND)=200.442    E(ANGL)=372.287    |
 | E(IMPR)=108.090    E(VDW )=19.012     E(CDIH)=107.408    E(NOE )=156.334    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1696.543        E(kin)=812.729       temperature=1013.591   |
 | Etotal =883.814    grad(E)=51.431     E(BOND)=176.939    E(ANGL)=335.726    |
 | E(IMPR)=80.690     E(VDW )=19.606     E(CDIH)=117.945    E(NOE )=152.908    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1717.494        E(kin)=798.818       temperature=996.242    |
 | Etotal =918.676    grad(E)=52.538     E(BOND)=175.329    E(ANGL)=341.128    |
 | E(IMPR)=120.907    E(VDW )=21.215     E(CDIH)=126.384    E(NOE )=133.712    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1737.515        E(kin)=822.417       temperature=1025.673   |
 | Etotal =915.098    grad(E)=50.939     E(BOND)=186.532    E(ANGL)=352.107    |
 | E(IMPR)=75.855     E(VDW )=25.226     E(CDIH)=126.120    E(NOE )=149.258    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1679.600        E(kin)=814.075       temperature=1015.269   |
 | Etotal =865.525    grad(E)=52.307     E(BOND)=168.215    E(ANGL)=319.947    |
 | E(IMPR)=82.471     E(VDW )=23.886     E(CDIH)=120.144    E(NOE )=150.863    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1682.752        E(kin)=827.024       temperature=1031.419   |
 | Etotal =855.728    grad(E)=48.945     E(BOND)=162.890    E(ANGL)=303.868    |
 | E(IMPR)=80.695     E(VDW )=25.105     E(CDIH)=105.887    E(NOE )=177.284    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1617.686        E(kin)=832.543       temperature=1038.302   |
 | Etotal =785.143    grad(E)=48.444     E(BOND)=156.212    E(ANGL)=306.571    |
 | E(IMPR)=92.855     E(VDW )=21.575     E(CDIH)=100.996    E(NOE )=106.934    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1639.197        E(kin)=791.900       temperature=987.613    |
 | Etotal =847.298    grad(E)=49.178     E(BOND)=181.385    E(ANGL)=369.873    |
 | E(IMPR)=83.286     E(VDW )=17.622     E(CDIH)=127.510    E(NOE )=67.622     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1588.666        E(kin)=789.333       temperature=984.413    |
 | Etotal =799.332    grad(E)=50.523     E(BOND)=172.030    E(ANGL)=353.481    |
 | E(IMPR)=87.135     E(VDW )=16.480     E(CDIH)=96.962     E(NOE )=73.245     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1626.739        E(kin)=805.647       temperature=1004.759   |
 | Etotal =821.092    grad(E)=51.871     E(BOND)=196.715    E(ANGL)=351.380    |
 | E(IMPR)=85.248     E(VDW )=16.470     E(CDIH)=126.752    E(NOE )=44.526     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1674.890        E(kin)=800.465       temperature=998.296    |
 | Etotal =874.425    grad(E)=51.264     E(BOND)=184.111    E(ANGL)=357.139    |
 | E(IMPR)=122.494    E(VDW )=20.305     E(CDIH)=145.350    E(NOE )=45.027     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1649.941        E(kin)=811.950       temperature=1012.620   |
 | Etotal =837.991    grad(E)=53.478     E(BOND)=205.746    E(ANGL)=320.033    |
 | E(IMPR)=102.113    E(VDW )=22.613     E(CDIH)=135.184    E(NOE )=52.301     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1659.614        E(kin)=789.530       temperature=984.658    |
 | Etotal =870.084    grad(E)=50.444     E(BOND)=169.239    E(ANGL)=410.296    |
 | E(IMPR)=81.565     E(VDW )=23.694     E(CDIH)=145.538    E(NOE )=39.752     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1656.433        E(kin)=804.765       temperature=1003.658   |
 | Etotal =851.667    grad(E)=51.106     E(BOND)=173.382    E(ANGL)=369.350    |
 | E(IMPR)=104.690    E(VDW )=23.832     E(CDIH)=144.842    E(NOE )=35.571     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1590.471        E(kin)=844.317       temperature=1052.986   |
 | Etotal =746.154    grad(E)=51.837     E(BOND)=176.080    E(ANGL)=317.406    |
 | E(IMPR)=88.839     E(VDW )=21.882     E(CDIH)=116.722    E(NOE )=25.225     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1536.878        E(kin)=808.934       temperature=1008.858   |
 | Etotal =727.944    grad(E)=50.229     E(BOND)=170.225    E(ANGL)=328.196    |
 | E(IMPR)=83.368     E(VDW )=21.559     E(CDIH)=98.719     E(NOE )=25.878     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1594.367        E(kin)=788.755       temperature=983.692    |
 | Etotal =805.612    grad(E)=52.203     E(BOND)=171.278    E(ANGL)=372.960    |
 | E(IMPR)=110.312    E(VDW )=25.892     E(CDIH)=112.728    E(NOE )=12.442     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1589.233        E(kin)=835.637       temperature=1042.160   |
 | Etotal =753.597    grad(E)=51.786     E(BOND)=180.420    E(ANGL)=340.294    |
 | E(IMPR)=79.005     E(VDW )=28.424     E(CDIH)=106.564    E(NOE )=18.891     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1615.594        E(kin)=771.583       temperature=962.276    |
 | Etotal =844.011    grad(E)=53.148     E(BOND)=200.175    E(ANGL)=399.558    |
 | E(IMPR)=94.686     E(VDW )=28.056     E(CDIH)=82.075     E(NOE )=39.460     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1575.020        E(kin)=779.357       temperature=971.971    |
 | Etotal =795.663    grad(E)=53.135     E(BOND)=187.581    E(ANGL)=362.891    |
 | E(IMPR)=105.671    E(VDW )=27.471     E(CDIH)=85.209     E(NOE )=26.840     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1619.980        E(kin)=775.533       temperature=967.202    |
 | Etotal =844.446    grad(E)=52.989     E(BOND)=197.577    E(ANGL)=399.388    |
 | E(IMPR)=105.433    E(VDW )=27.371     E(CDIH)=74.646     E(NOE )=40.032     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1626.683        E(kin)=821.353       temperature=1024.347   |
 | Etotal =805.330    grad(E)=52.791     E(BOND)=183.786    E(ANGL)=338.817    |
 | E(IMPR)=127.793    E(VDW )=30.625     E(CDIH)=81.167     E(NOE )=43.142     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1586.941        E(kin)=829.362       temperature=1034.334   |
 | Etotal =757.579    grad(E)=51.197     E(BOND)=203.899    E(ANGL)=324.642    |
 | E(IMPR)=97.657     E(VDW )=27.960     E(CDIH)=75.952     E(NOE )=27.469     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1593.583        E(kin)=806.396       temperature=1005.692   |
 | Etotal =787.187    grad(E)=54.919     E(BOND)=212.765    E(ANGL)=332.967    |
 | E(IMPR)=102.999    E(VDW )=29.236     E(CDIH)=75.816     E(NOE )=33.404     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1599.040        E(kin)=809.646       temperature=1009.746   |
 | Etotal =789.394    grad(E)=51.495     E(BOND)=218.618    E(ANGL)=339.200    |
 | E(IMPR)=82.641     E(VDW )=30.479     E(CDIH)=88.130     E(NOE )=30.325     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1589.137        E(kin)=800.895       temperature=998.832    |
 | Etotal =788.242    grad(E)=52.635     E(BOND)=203.268    E(ANGL)=337.940    |
 | E(IMPR)=71.861     E(VDW )=35.107     E(CDIH)=112.386    E(NOE )=27.681     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1653.669        E(kin)=806.501       temperature=1005.823   |
 | Etotal =847.168    grad(E)=54.479     E(BOND)=194.356    E(ANGL)=353.716    |
 | E(IMPR)=84.351     E(VDW )=37.920     E(CDIH)=126.846    E(NOE )=49.979     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1634.122        E(kin)=821.492       temperature=1024.519   |
 | Etotal =812.630    grad(E)=50.468     E(BOND)=176.669    E(ANGL)=355.068    |
 | E(IMPR)=92.232     E(VDW )=41.189     E(CDIH)=118.580    E(NOE )=28.893     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1641.487        E(kin)=774.924       temperature=966.442    |
 | Etotal =866.563    grad(E)=57.287     E(BOND)=226.014    E(ANGL)=368.066    |
 | E(IMPR)=89.815     E(VDW )=41.244     E(CDIH)=94.087     E(NOE )=47.336     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1595.267        E(kin)=818.663       temperature=1020.992   |
 | Etotal =776.604    grad(E)=53.739     E(BOND)=215.076    E(ANGL)=311.816    |
 | E(IMPR)=78.315     E(VDW )=38.178     E(CDIH)=96.321     E(NOE )=36.899     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1636.614        E(kin)=793.953       temperature=990.174    |
 | Etotal =842.661    grad(E)=56.486     E(BOND)=234.161    E(ANGL)=355.931    |
 | E(IMPR)=90.373     E(VDW )=36.881     E(CDIH)=109.861    E(NOE )=15.454     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1620.787        E(kin)=803.011       temperature=1001.471   |
 | Etotal =817.776    grad(E)=54.046     E(BOND)=209.817    E(ANGL)=361.483    |
 | E(IMPR)=89.053     E(VDW )=38.150     E(CDIH)=99.345     E(NOE )=19.928     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1602.030        E(kin)=787.551       temperature=982.190    |
 | Etotal =814.479    grad(E)=54.537     E(BOND)=190.413    E(ANGL)=339.646    |
 | E(IMPR)=99.002     E(VDW )=45.321     E(CDIH)=91.448     E(NOE )=48.649     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1639.029        E(kin)=863.417       temperature=1076.806   |
 | Etotal =775.611    grad(E)=51.933     E(BOND)=183.154    E(ANGL)=319.685    |
 | E(IMPR)=84.203     E(VDW )=50.718     E(CDIH)=105.501    E(NOE )=32.350     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1622.949        E(kin)=799.600       temperature=997.217    |
 | Etotal =823.349    grad(E)=55.198     E(BOND)=174.823    E(ANGL)=364.388    |
 | E(IMPR)=90.962     E(VDW )=52.431     E(CDIH)=88.138     E(NOE )=52.607     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1589.822        E(kin)=816.819       temperature=1018.692   |
 | Etotal =773.003    grad(E)=53.512     E(BOND)=204.493    E(ANGL)=311.319    |
 | E(IMPR)=107.741    E(VDW )=49.515     E(CDIH)=65.362     E(NOE )=34.572     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1589.775        E(kin)=805.193       temperature=1004.192   |
 | Etotal =784.582    grad(E)=54.268     E(BOND)=213.672    E(ANGL)=332.866    |
 | E(IMPR)=92.806     E(VDW )=47.876     E(CDIH)=68.726     E(NOE )=28.636     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1611.445        E(kin)=804.828       temperature=1003.737   |
 | Etotal =806.617    grad(E)=53.330     E(BOND)=210.892    E(ANGL)=343.328    |
 | E(IMPR)=104.012    E(VDW )=49.284     E(CDIH)=74.259     E(NOE )=24.842     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1568.362        E(kin)=797.452       temperature=994.539    |
 | Etotal =770.909    grad(E)=55.600     E(BOND)=185.293    E(ANGL)=338.557    |
 | E(IMPR)=102.859    E(VDW )=52.418     E(CDIH)=62.922     E(NOE )=28.861     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1588.740        E(kin)=833.238       temperature=1039.168   |
 | Etotal =755.502    grad(E)=54.268     E(BOND)=184.186    E(ANGL)=340.480    |
 | E(IMPR)=79.174     E(VDW )=57.514     E(CDIH)=61.555     E(NOE )=32.592     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1582.372        E(kin)=793.102       temperature=989.114    |
 | Etotal =789.270    grad(E)=56.339     E(BOND)=208.382    E(ANGL)=366.330    |
 | E(IMPR)=83.873     E(VDW )=55.319     E(CDIH)=55.518     E(NOE )=19.847     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1594.136        E(kin)=829.548       temperature=1034.566   |
 | Etotal =764.588    grad(E)=55.129     E(BOND)=216.646    E(ANGL)=340.634    |
 | E(IMPR)=76.093     E(VDW )=56.676     E(CDIH)=51.138     E(NOE )=23.401     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1547.306        E(kin)=790.861       temperature=986.318    |
 | Etotal =756.445    grad(E)=56.814     E(BOND)=176.843    E(ANGL)=364.026    |
 | E(IMPR)=78.220     E(VDW )=53.292     E(CDIH)=38.648     E(NOE )=45.415     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1600.939        E(kin)=793.902       temperature=990.110    |
 | Etotal =807.037    grad(E)=56.928     E(BOND)=215.269    E(ANGL)=387.890    |
 | E(IMPR)=86.412     E(VDW )=48.067     E(CDIH)=43.888     E(NOE )=25.510     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1561.085        E(kin)=810.117       temperature=1010.333   |
 | Etotal =750.968    grad(E)=56.180     E(BOND)=217.672    E(ANGL)=350.057    |
 | E(IMPR)=77.338     E(VDW )=42.487     E(CDIH)=41.684     E(NOE )=21.730     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1554.134        E(kin)=764.951       temperature=954.005    |
 | Etotal =789.183    grad(E)=58.363     E(BOND)=223.334    E(ANGL)=339.223    |
 | E(IMPR)=106.786    E(VDW )=36.010     E(CDIH)=54.888     E(NOE )=28.941     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1549.586        E(kin)=816.474       temperature=1018.261   |
 | Etotal =733.112    grad(E)=55.913     E(BOND)=179.917    E(ANGL)=366.328    |
 | E(IMPR)=89.153     E(VDW )=34.952     E(CDIH)=42.272     E(NOE )=20.490     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1539.940        E(kin)=831.946       temperature=1037.558   |
 | Etotal =707.994    grad(E)=56.688     E(BOND)=204.226    E(ANGL)=308.798    |
 | E(IMPR)=102.920    E(VDW )=29.999     E(CDIH)=39.622     E(NOE )=22.429     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1515.517        E(kin)=796.737       temperature=993.646    |
 | Etotal =718.780    grad(E)=55.771     E(BOND)=211.623    E(ANGL)=358.182    |
 | E(IMPR)=65.553     E(VDW )=26.354     E(CDIH)=40.823     E(NOE )=16.245     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1480.264        E(kin)=823.651       temperature=1027.213   |
 | Etotal =656.613    grad(E)=53.825     E(BOND)=191.554    E(ANGL)=309.976    |
 | E(IMPR)=62.886     E(VDW )=24.943     E(CDIH)=43.276     E(NOE )=23.978     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1499.737        E(kin)=834.934       temperature=1041.284   |
 | Etotal =664.803    grad(E)=54.075     E(BOND)=189.928    E(ANGL)=281.741    |
 | E(IMPR)=87.897     E(VDW )=23.691     E(CDIH)=52.840     E(NOE )=28.705     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1545.911        E(kin)=786.189       temperature=980.491    |
 | Etotal =759.722    grad(E)=57.762     E(BOND)=225.263    E(ANGL)=351.432    |
 | E(IMPR)=81.310     E(VDW )=24.655     E(CDIH)=53.162     E(NOE )=23.900     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1546.123        E(kin)=806.624       temperature=1005.977   |
 | Etotal =739.499    grad(E)=56.379     E(BOND)=208.105    E(ANGL)=355.122    |
 | E(IMPR)=69.609     E(VDW )=26.601     E(CDIH)=61.066     E(NOE )=18.996     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1570.319        E(kin)=801.364       temperature=999.417    |
 | Etotal =768.955    grad(E)=60.676     E(BOND)=228.851    E(ANGL)=360.302    |
 | E(IMPR)=61.871     E(VDW )=25.953     E(CDIH)=71.326     E(NOE )=20.652     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1535.337        E(kin)=751.296       temperature=936.975    |
 | Etotal =784.041    grad(E)=60.757     E(BOND)=235.852    E(ANGL)=371.683    |
 | E(IMPR)=80.156     E(VDW )=24.969     E(CDIH)=49.679     E(NOE )=21.702     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1517.244        E(kin)=811.686       temperature=1012.290   |
 | Etotal =705.557    grad(E)=53.997     E(BOND)=205.271    E(ANGL)=326.784    |
 | E(IMPR)=91.312     E(VDW )=26.269     E(CDIH)=46.472     E(NOE )=9.450      |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1545.651        E(kin)=778.506       temperature=970.910    |
 | Etotal =767.144    grad(E)=59.461     E(BOND)=234.788    E(ANGL)=359.598    |
 | E(IMPR)=95.851     E(VDW )=26.340     E(CDIH)=41.247     E(NOE )=9.321      |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1510.997        E(kin)=802.808       temperature=1001.218   |
 | Etotal =708.189    grad(E)=57.414     E(BOND)=196.030    E(ANGL)=358.040    |
 | E(IMPR)=77.691     E(VDW )=26.975     E(CDIH)=41.212     E(NOE )=8.240      |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1516.058        E(kin)=808.051       temperature=1007.756   |
 | Etotal =708.007    grad(E)=59.567     E(BOND)=219.775    E(ANGL)=322.820    |
 | E(IMPR)=75.451     E(VDW )=29.930     E(CDIH)=45.878     E(NOE )=14.153     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1481.084        E(kin)=819.457       temperature=1021.981   |
 | Etotal =661.627    grad(E)=55.006     E(BOND)=198.833    E(ANGL)=297.239    |
 | E(IMPR)=85.144     E(VDW )=30.511     E(CDIH)=32.648     E(NOE )=17.252     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1574.220        E(kin)=769.169       temperature=959.265    |
 | Etotal =805.051    grad(E)=62.589     E(BOND)=227.386    E(ANGL)=409.689    |
 | E(IMPR)=89.631     E(VDW )=27.752     E(CDIH)=24.422     E(NOE )=26.171     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1543.652        E(kin)=789.479       temperature=984.595    |
 | Etotal =754.172    grad(E)=59.709     E(BOND)=204.945    E(ANGL)=366.026    |
 | E(IMPR)=81.702     E(VDW )=24.181     E(CDIH)=36.495     E(NOE )=40.823     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1538.424        E(kin)=789.714       temperature=984.887    |
 | Etotal =748.710    grad(E)=61.604     E(BOND)=224.681    E(ANGL)=340.558    |
 | E(IMPR)=104.994    E(VDW )=20.706     E(CDIH)=32.809     E(NOE )=24.962     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1543.775        E(kin)=772.017       temperature=962.816    |
 | Etotal =771.758    grad(E)=59.030     E(BOND)=206.929    E(ANGL)=380.598    |
 | E(IMPR)=91.260     E(VDW )=19.331     E(CDIH)=38.576     E(NOE )=35.064     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1547.419        E(kin)=793.245       temperature=989.291    |
 | Etotal =754.174    grad(E)=61.364     E(BOND)=218.895    E(ANGL)=377.514    |
 | E(IMPR)=70.442     E(VDW )=18.917     E(CDIH)=51.799     E(NOE )=16.607     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1568.244        E(kin)=858.436       temperature=1070.594   |
 | Etotal =709.807    grad(E)=58.094     E(BOND)=199.519    E(ANGL)=357.494    |
 | E(IMPR)=55.237     E(VDW )=19.825     E(CDIH)=62.315     E(NOE )=15.417     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1552.380        E(kin)=767.807       temperature=957.566    |
 | Etotal =784.573    grad(E)=57.035     E(BOND)=236.592    E(ANGL)=374.745    |
 | E(IMPR)=83.630     E(VDW )=19.870     E(CDIH)=47.818     E(NOE )=21.918     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1577.627        E(kin)=801.699       temperature=999.834    |
 | Etotal =775.929    grad(E)=61.570     E(BOND)=240.209    E(ANGL)=367.431    |
 | E(IMPR)=80.705     E(VDW )=20.802     E(CDIH)=51.870     E(NOE )=14.912     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1589.147        E(kin)=805.316       temperature=1004.345   |
 | Etotal =783.831    grad(E)=60.138     E(BOND)=241.956    E(ANGL)=362.970    |
 | E(IMPR)=84.065     E(VDW )=20.902     E(CDIH)=47.368     E(NOE )=26.571     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1556.780        E(kin)=788.060       temperature=982.825    |
 | Etotal =768.719    grad(E)=60.262     E(BOND)=231.762    E(ANGL)=354.825    |
 | E(IMPR)=86.690     E(VDW )=22.470     E(CDIH)=44.588     E(NOE )=28.385     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1558.575        E(kin)=789.481       temperature=984.597    |
 | Etotal =769.093    grad(E)=60.446     E(BOND)=248.420    E(ANGL)=357.094    |
 | E(IMPR)=74.524     E(VDW )=23.394     E(CDIH)=37.853     E(NOE )=27.807     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1623.399        E(kin)=800.132       temperature=997.880    |
 | Etotal =823.267    grad(E)=60.698     E(BOND)=218.203    E(ANGL)=418.664    |
 | E(IMPR)=75.532     E(VDW )=25.536     E(CDIH)=58.056     E(NOE )=27.275     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1599.826        E(kin)=794.998       temperature=991.477    |
 | Etotal =804.828    grad(E)=59.749     E(BOND)=236.922    E(ANGL)=389.299    |
 | E(IMPR)=83.831     E(VDW )=26.271     E(CDIH)=48.797     E(NOE )=19.708     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1590.891        E(kin)=828.742       temperature=1033.562   |
 | Etotal =762.149    grad(E)=59.972     E(BOND)=233.239    E(ANGL)=343.491    |
 | E(IMPR)=85.501     E(VDW )=27.023     E(CDIH)=50.371     E(NOE )=22.524     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1580.621        E(kin)=804.255       temperature=1003.022   |
 | Etotal =776.366    grad(E)=61.323     E(BOND)=226.394    E(ANGL)=369.361    |
 | E(IMPR)=82.678     E(VDW )=25.714     E(CDIH)=48.516     E(NOE )=23.703     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1570.078        E(kin)=847.784       temperature=1057.310   |
 | Etotal =722.294    grad(E)=57.936     E(BOND)=210.225    E(ANGL)=364.597    |
 | E(IMPR)=60.355     E(VDW )=27.753     E(CDIH)=44.245     E(NOE )=15.119     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1575.444        E(kin)=803.846       temperature=1002.512   |
 | Etotal =771.598    grad(E)=59.508     E(BOND)=244.442    E(ANGL)=366.003    |
 | E(IMPR)=79.493     E(VDW )=29.230     E(CDIH)=32.049     E(NOE )=20.381     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1574.438        E(kin)=797.711       temperature=994.861    |
 | Etotal =776.727    grad(E)=57.375     E(BOND)=198.676    E(ANGL)=378.882    |
 | E(IMPR)=98.299     E(VDW )=28.802     E(CDIH)=49.007     E(NOE )=23.061     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1620.613        E(kin)=791.497       temperature=987.111    |
 | Etotal =829.116    grad(E)=64.313     E(BOND)=251.085    E(ANGL)=413.837    |
 | E(IMPR)=73.880     E(VDW )=27.659     E(CDIH)=34.285     E(NOE )=28.370     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1551.403        E(kin)=835.786       temperature=1042.346   |
 | Etotal =715.617    grad(E)=57.863     E(BOND)=198.103    E(ANGL)=336.341    |
 | E(IMPR)=91.961     E(VDW )=27.862     E(CDIH)=39.433     E(NOE )=21.917     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1564.879        E(kin)=804.850       temperature=1003.764   |
 | Etotal =760.029    grad(E)=61.912     E(BOND)=230.738    E(ANGL)=352.118    |
 | E(IMPR)=74.265     E(VDW )=27.441     E(CDIH)=42.772     E(NOE )=32.696     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1565.961        E(kin)=779.928       temperature=972.682    |
 | Etotal =786.034    grad(E)=61.914     E(BOND)=254.263    E(ANGL)=372.526    |
 | E(IMPR)=66.743     E(VDW )=26.791     E(CDIH)=39.992     E(NOE )=25.720     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1575.461        E(kin)=812.581       temperature=1013.406   |
 | Etotal =762.880    grad(E)=62.090     E(BOND)=271.375    E(ANGL)=330.692    |
 | E(IMPR)=75.846     E(VDW )=26.192     E(CDIH)=37.247     E(NOE )=21.527     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1624.044        E(kin)=814.158       temperature=1015.373   |
 | Etotal =809.886    grad(E)=63.827     E(BOND)=219.642    E(ANGL)=412.855    |
 | E(IMPR)=90.259     E(VDW )=27.943     E(CDIH)=39.155     E(NOE )=20.032     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1591.237        E(kin)=761.419       temperature=949.600    |
 | Etotal =829.818    grad(E)=64.498     E(BOND)=245.238    E(ANGL)=392.363    |
 | E(IMPR)=111.917    E(VDW )=29.024     E(CDIH)=29.022     E(NOE )=22.253     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1560.297        E(kin)=811.981       temperature=1012.658   |
 | Etotal =748.315    grad(E)=61.839     E(BOND)=205.610    E(ANGL)=367.246    |
 | E(IMPR)=92.359     E(VDW )=27.237     E(CDIH)=35.730     E(NOE )=20.133     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1579.291        E(kin)=852.666       temperature=1063.397   |
 | Etotal =726.625    grad(E)=60.783     E(BOND)=249.138    E(ANGL)=327.328    |
 | E(IMPR)=70.376     E(VDW )=28.080     E(CDIH)=30.751     E(NOE )=20.951     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1574.832        E(kin)=784.116       temperature=977.907    |
 | Etotal =790.715    grad(E)=66.540     E(BOND)=299.307    E(ANGL)=353.071    |
 | E(IMPR)=57.316     E(VDW )=26.923     E(CDIH)=34.229     E(NOE )=19.869     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1569.225        E(kin)=772.369       temperature=963.256    |
 | Etotal =796.856    grad(E)=61.507     E(BOND)=222.096    E(ANGL)=424.121    |
 | E(IMPR)=75.331     E(VDW )=23.616     E(CDIH)=36.866     E(NOE )=14.825     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1563.029        E(kin)=878.507       temperature=1095.626   |
 | Etotal =684.522    grad(E)=58.997     E(BOND)=207.165    E(ANGL)=307.862    |
 | E(IMPR)=78.820     E(VDW )=19.734     E(CDIH)=41.234     E(NOE )=29.708     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1570.874        E(kin)=825.391       temperature=1029.382   |
 | Etotal =745.483    grad(E)=61.560     E(BOND)=230.343    E(ANGL)=344.469    |
 | E(IMPR)=83.207     E(VDW )=18.787     E(CDIH)=50.659     E(NOE )=18.017     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1579.551        E(kin)=778.915       temperature=971.420    |
 | Etotal =800.636    grad(E)=64.278     E(BOND)=255.206    E(ANGL)=385.692    |
 | E(IMPR)=81.892     E(VDW )=19.323     E(CDIH)=44.246     E(NOE )=14.277     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1549.164        E(kin)=813.816       temperature=1014.947   |
 | Etotal =735.348    grad(E)=59.833     E(BOND)=225.285    E(ANGL)=362.301    |
 | E(IMPR)=77.202     E(VDW )=19.824     E(CDIH)=40.422     E(NOE )=10.313     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1552.354        E(kin)=790.747       temperature=986.176    |
 | Etotal =761.608    grad(E)=62.583     E(BOND)=222.504    E(ANGL)=382.427    |
 | E(IMPR)=75.078     E(VDW )=16.948     E(CDIH)=37.719     E(NOE )=26.932     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1575.306        E(kin)=785.873       temperature=980.097    |
 | Etotal =789.433    grad(E)=64.214     E(BOND)=254.174    E(ANGL)=369.851    |
 | E(IMPR)=84.956     E(VDW )=15.804     E(CDIH)=48.033     E(NOE )=16.614     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1569.858        E(kin)=818.505       temperature=1020.794   |
 | Etotal =751.352    grad(E)=59.731     E(BOND)=229.478    E(ANGL)=356.752    |
 | E(IMPR)=57.117     E(VDW )=16.604     E(CDIH)=58.285     E(NOE )=33.116     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1601.067        E(kin)=771.412       temperature=962.062    |
 | Etotal =829.656    grad(E)=64.963     E(BOND)=271.081    E(ANGL)=357.923    |
 | E(IMPR)=80.656     E(VDW )=17.281     E(CDIH)=63.969     E(NOE )=38.747     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1605.399        E(kin)=794.752       temperature=991.171    |
 | Etotal =810.647    grad(E)=63.355     E(BOND)=276.874    E(ANGL)=360.856    |
 | E(IMPR)=68.853     E(VDW )=17.845     E(CDIH)=47.246     E(NOE )=38.974     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1610.467        E(kin)=831.097       temperature=1036.499   |
 | Etotal =779.369    grad(E)=60.600     E(BOND)=237.094    E(ANGL)=370.000    |
 | E(IMPR)=87.734     E(VDW )=16.053     E(CDIH)=38.363     E(NOE )=30.124     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1611.036        E(kin)=775.195       temperature=966.781    |
 | Etotal =835.841    grad(E)=64.979     E(BOND)=227.611    E(ANGL)=415.626    |
 | E(IMPR)=104.155    E(VDW )=16.281     E(CDIH)=40.780     E(NOE )=31.389     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1565.993        E(kin)=792.519       temperature=988.386    |
 | Etotal =773.474    grad(E)=64.815     E(BOND)=256.985    E(ANGL)=337.890    |
 | E(IMPR)=86.545     E(VDW )=15.925     E(CDIH)=47.172     E(NOE )=28.958     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1621.236        E(kin)=801.127       temperature=999.121    |
 | Etotal =820.109    grad(E)=63.788     E(BOND)=250.749    E(ANGL)=384.160    |
 | E(IMPR)=77.532     E(VDW )=15.232     E(CDIH)=62.070     E(NOE )=30.366     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1650.915        E(kin)=793.887       temperature=990.092    |
 | Etotal =857.028    grad(E)=63.311     E(BOND)=250.850    E(ANGL)=400.532    |
 | E(IMPR)=91.479     E(VDW )=16.993     E(CDIH)=76.328     E(NOE )=20.847     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1633.643        E(kin)=824.273       temperature=1027.988   |
 | Etotal =809.370    grad(E)=64.240     E(BOND)=248.881    E(ANGL)=386.456    |
 | E(IMPR)=85.517     E(VDW )=15.928     E(CDIH)=51.800     E(NOE )=20.789     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1617.996        E(kin)=804.144       temperature=1002.884   |
 | Etotal =813.852    grad(E)=65.663     E(BOND)=276.390    E(ANGL)=382.186    |
 | E(IMPR)=68.746     E(VDW )=14.227     E(CDIH)=49.913     E(NOE )=22.390     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1615.124        E(kin)=789.291       temperature=984.360    |
 | Etotal =825.833    grad(E)=65.009     E(BOND)=212.469    E(ANGL)=403.678    |
 | E(IMPR)=97.810     E(VDW )=13.371     E(CDIH)=66.255     E(NOE )=32.250     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1647.160        E(kin)=802.463       temperature=1000.787   |
 | Etotal =844.697    grad(E)=64.248     E(BOND)=249.155    E(ANGL)=428.563    |
 | E(IMPR)=81.371     E(VDW )=15.530     E(CDIH)=52.130     E(NOE )=17.949     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1615.381        E(kin)=824.539       temperature=1028.319   |
 | Etotal =790.842    grad(E)=62.636     E(BOND)=253.034    E(ANGL)=357.460    |
 | E(IMPR)=80.398     E(VDW )=16.054     E(CDIH)=47.898     E(NOE )=35.998     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1613.139        E(kin)=779.567       temperature=972.233    |
 | Etotal =833.572    grad(E)=67.207     E(BOND)=268.171    E(ANGL)=371.081    |
 | E(IMPR)=81.695     E(VDW )=17.699     E(CDIH)=61.494     E(NOE )=33.431     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1618.320        E(kin)=834.073       temperature=1040.209   |
 | Etotal =784.247    grad(E)=65.779     E(BOND)=274.692    E(ANGL)=343.511    |
 | E(IMPR)=61.566     E(VDW )=18.182     E(CDIH)=63.800     E(NOE )=22.497     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1613.910        E(kin)=832.951       temperature=1038.811   |
 | Etotal =780.958    grad(E)=61.117     E(BOND)=232.851    E(ANGL)=383.913    |
 | E(IMPR)=64.027     E(VDW )=19.250     E(CDIH)=54.856     E(NOE )=26.061     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1642.248        E(kin)=785.477       temperature=979.604    |
 | Etotal =856.771    grad(E)=68.841     E(BOND)=292.059    E(ANGL)=368.338    |
 | E(IMPR)=105.666    E(VDW )=18.352     E(CDIH)=48.848     E(NOE )=23.508     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1609.545        E(kin)=785.333       temperature=979.423    |
 | Etotal =824.213    grad(E)=63.811     E(BOND)=255.001    E(ANGL)=403.996    |
 | E(IMPR)=93.718     E(VDW )=16.366     E(CDIH)=43.933     E(NOE )=11.198     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1633.465        E(kin)=836.840       temperature=1043.661   |
 | Etotal =796.625    grad(E)=62.539     E(BOND)=263.175    E(ANGL)=363.645    |
 | E(IMPR)=91.766     E(VDW )=16.488     E(CDIH)=48.689     E(NOE )=12.863     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1596.056        E(kin)=773.847       temperature=965.099    |
 | Etotal =822.209    grad(E)=66.763     E(BOND)=271.211    E(ANGL)=380.365    |
 | E(IMPR)=79.531     E(VDW )=16.767     E(CDIH)=52.613     E(NOE )=21.721     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1609.426        E(kin)=806.745       temperature=1006.128   |
 | Etotal =802.680    grad(E)=66.871     E(BOND)=239.332    E(ANGL)=377.604    |
 | E(IMPR)=93.155     E(VDW )=19.898     E(CDIH)=62.051     E(NOE )=10.641     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1640.184        E(kin)=853.270       temperature=1064.151   |
 | Etotal =786.914    grad(E)=62.904     E(BOND)=244.649    E(ANGL)=356.082    |
 | E(IMPR)=88.422     E(VDW )=21.276     E(CDIH)=54.451     E(NOE )=22.034     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1611.746        E(kin)=802.836       temperature=1001.252   |
 | Etotal =808.910    grad(E)=65.122     E(BOND)=283.077    E(ANGL)=354.092    |
 | E(IMPR)=71.802     E(VDW )=20.585     E(CDIH)=54.887     E(NOE )=24.467     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1609.916        E(kin)=821.303       temperature=1024.283   |
 | Etotal =788.613    grad(E)=64.873     E(BOND)=247.838    E(ANGL)=374.211    |
 | E(IMPR)=74.131     E(VDW )=21.399     E(CDIH)=44.550     E(NOE )=26.483     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1608.142        E(kin)=837.689       temperature=1044.720   |
 | Etotal =770.453    grad(E)=63.715     E(BOND)=257.400    E(ANGL)=359.100    |
 | E(IMPR)=76.689     E(VDW )=20.413     E(CDIH)=43.545     E(NOE )=13.306     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1626.352        E(kin)=803.591       temperature=1002.195   |
 | Etotal =822.761    grad(E)=66.191     E(BOND)=260.891    E(ANGL)=412.188    |
 | E(IMPR)=76.490     E(VDW )=20.491     E(CDIH)=39.385     E(NOE )=13.315     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1595.681        E(kin)=800.886       temperature=998.821    |
 | Etotal =794.795    grad(E)=65.395     E(BOND)=262.689    E(ANGL)=384.302    |
 | E(IMPR)=63.798     E(VDW )=19.760     E(CDIH)=42.609     E(NOE )=21.636     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1552.747        E(kin)=828.590       temperature=1033.372   |
 | Etotal =724.157    grad(E)=63.359     E(BOND)=258.950    E(ANGL)=330.385    |
 | E(IMPR)=61.647     E(VDW )=17.885     E(CDIH)=39.935     E(NOE )=15.355     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1568.138        E(kin)=794.359       temperature=990.680    |
 | Etotal =773.780    grad(E)=64.853     E(BOND)=257.989    E(ANGL)=376.799    |
 | E(IMPR)=77.419     E(VDW )=18.808     E(CDIH)=32.606     E(NOE )=10.159     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1575.049        E(kin)=796.543       temperature=993.405    |
 | Etotal =778.506    grad(E)=65.364     E(BOND)=269.152    E(ANGL)=354.593    |
 | E(IMPR)=84.051     E(VDW )=18.406     E(CDIH)=30.979     E(NOE )=21.324     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1602.768        E(kin)=751.016       temperature=936.626    |
 | Etotal =851.751    grad(E)=66.476     E(BOND)=276.024    E(ANGL)=437.823    |
 | E(IMPR)=55.386     E(VDW )=20.666     E(CDIH)=38.231     E(NOE )=23.622     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1573.178        E(kin)=814.469       temperature=1015.760   |
 | Etotal =758.710    grad(E)=63.086     E(BOND)=251.587    E(ANGL)=357.058    |
 | E(IMPR)=71.282     E(VDW )=22.040     E(CDIH)=43.688     E(NOE )=13.055     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1594.005        E(kin)=786.588       temperature=980.989    |
 | Etotal =807.417    grad(E)=64.499     E(BOND)=265.663    E(ANGL)=382.508    |
 | E(IMPR)=83.556     E(VDW )=23.538     E(CDIH)=34.174     E(NOE )=17.978     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1590.135        E(kin)=804.269       temperature=1003.040   |
 | Etotal =785.866    grad(E)=66.335     E(BOND)=251.800    E(ANGL)=372.806    |
 | E(IMPR)=97.433     E(VDW )=22.238     E(CDIH)=19.137     E(NOE )=22.453     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1596.699        E(kin)=782.606       temperature=976.022    |
 | Etotal =814.094    grad(E)=65.454     E(BOND)=275.361    E(ANGL)=385.869    |
 | E(IMPR)=99.780     E(VDW )=19.582     E(CDIH)=15.724     E(NOE )=17.778     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1607.272        E(kin)=810.845       temperature=1011.241   |
 | Etotal =796.428    grad(E)=67.041     E(BOND)=255.823    E(ANGL)=386.642    |
 | E(IMPR)=94.023     E(VDW )=18.363     E(CDIH)=22.659     E(NOE )=18.917     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1586.976        E(kin)=788.627       temperature=983.532    |
 | Etotal =798.349    grad(E)=66.758     E(BOND)=276.075    E(ANGL)=361.586    |
 | E(IMPR)=69.579     E(VDW )=19.197     E(CDIH)=41.432     E(NOE )=30.480     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1597.738        E(kin)=792.255       temperature=988.056    |
 | Etotal =805.483    grad(E)=63.939     E(BOND)=261.139    E(ANGL)=379.963    |
 | E(IMPR)=78.516     E(VDW )=19.755     E(CDIH)=45.299     E(NOE )=20.811     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1585.512        E(kin)=811.051       temperature=1011.498   |
 | Etotal =774.461    grad(E)=62.566     E(BOND)=212.105    E(ANGL)=403.962    |
 | E(IMPR)=87.892     E(VDW )=21.460     E(CDIH)=29.326     E(NOE )=19.715     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1608.855        E(kin)=802.376       temperature=1000.679   |
 | Etotal =806.478    grad(E)=65.950     E(BOND)=263.580    E(ANGL)=379.505    |
 | E(IMPR)=90.336     E(VDW )=24.191     E(CDIH)=29.728     E(NOE )=19.138     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1599.261        E(kin)=800.493       temperature=998.330    |
 | Etotal =798.768    grad(E)=64.614     E(BOND)=244.468    E(ANGL)=385.189    |
 | E(IMPR)=93.315     E(VDW )=25.164     E(CDIH)=36.840     E(NOE )=13.791     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1631.215        E(kin)=818.853       temperature=1021.228   |
 | Etotal =812.362    grad(E)=65.070     E(BOND)=275.887    E(ANGL)=374.633    |
 | E(IMPR)=78.476     E(VDW )=25.194     E(CDIH)=45.742     E(NOE )=12.430     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1613.867        E(kin)=817.766       temperature=1019.872   |
 | Etotal =796.102    grad(E)=63.642     E(BOND)=266.223    E(ANGL)=366.907    |
 | E(IMPR)=69.874     E(VDW )=23.757     E(CDIH)=55.791     E(NOE )=13.550     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1606.309        E(kin)=796.343       temperature=993.155    |
 | Etotal =809.966    grad(E)=63.257     E(BOND)=249.207    E(ANGL)=389.746    |
 | E(IMPR)=78.543     E(VDW )=23.494     E(CDIH)=54.937     E(NOE )=14.039     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1604.532        E(kin)=810.023       temperature=1010.216   |
 | Etotal =794.509    grad(E)=63.955     E(BOND)=263.850    E(ANGL)=376.910    |
 | E(IMPR)=62.739     E(VDW )=23.386     E(CDIH)=48.450     E(NOE )=19.174     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1611.860        E(kin)=823.193       temperature=1026.641   |
 | Etotal =788.667    grad(E)=63.188     E(BOND)=283.536    E(ANGL)=329.271    |
 | E(IMPR)=82.991     E(VDW )=21.048     E(CDIH)=43.500     E(NOE )=28.321     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1604.455        E(kin)=785.435       temperature=979.552    |
 | Etotal =819.019    grad(E)=65.514     E(BOND)=278.087    E(ANGL)=373.118    |
 | E(IMPR)=78.089     E(VDW )=18.215     E(CDIH)=45.294     E(NOE )=26.216     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1611.087        E(kin)=763.338       temperature=951.993    |
 | Etotal =847.750    grad(E)=66.930     E(BOND)=264.322    E(ANGL)=412.841    |
 | E(IMPR)=82.636     E(VDW )=16.314     E(CDIH)=53.121     E(NOE )=18.516     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1608.573        E(kin)=816.353       temperature=1018.111   |
 | Etotal =792.220    grad(E)=63.195     E(BOND)=239.120    E(ANGL)=392.093    |
 | E(IMPR)=77.494     E(VDW )=15.299     E(CDIH)=52.636     E(NOE )=15.579     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1589.633        E(kin)=815.278       temperature=1016.769   |
 | Etotal =774.356    grad(E)=63.893     E(BOND)=251.466    E(ANGL)=363.124    |
 | E(IMPR)=65.860     E(VDW )=16.071     E(CDIH)=51.959     E(NOE )=25.875     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1600.298        E(kin)=790.998       temperature=986.489    |
 | Etotal =809.299    grad(E)=66.341     E(BOND)=266.570    E(ANGL)=391.719    |
 | E(IMPR)=60.739     E(VDW )=16.032     E(CDIH)=49.827     E(NOE )=24.412     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1603.384        E(kin)=775.979       temperature=967.758    |
 | Etotal =827.404    grad(E)=65.201     E(BOND)=269.788    E(ANGL)=410.055    |
 | E(IMPR)=83.709     E(VDW )=15.057     E(CDIH)=37.120     E(NOE )=11.676     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1584.834        E(kin)=770.497       temperature=960.922    |
 | Etotal =814.337    grad(E)=66.114     E(BOND)=286.737    E(ANGL)=387.613    |
 | E(IMPR)=68.305     E(VDW )=15.637     E(CDIH)=42.953     E(NOE )=13.091     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1604.317        E(kin)=774.551       temperature=965.977    |
 | Etotal =829.766    grad(E)=65.076     E(BOND)=242.024    E(ANGL)=442.174    |
 | E(IMPR)=77.799     E(VDW )=18.404     E(CDIH)=34.044     E(NOE )=15.320     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1605.268        E(kin)=829.951       temperature=1035.069   |
 | Etotal =775.317    grad(E)=63.444     E(BOND)=249.430    E(ANGL)=367.036    |
 | E(IMPR)=88.551     E(VDW )=22.829     E(CDIH)=32.170     E(NOE )=15.301     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1599.224        E(kin)=791.754       temperature=987.432    |
 | Etotal =807.470    grad(E)=63.960     E(BOND)=260.214    E(ANGL)=397.813    |
 | E(IMPR)=80.130     E(VDW )=25.816     E(CDIH)=33.375     E(NOE )=10.123     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1619.544        E(kin)=822.668       temperature=1025.986   |
 | Etotal =796.877    grad(E)=66.972     E(BOND)=272.301    E(ANGL)=374.448    |
 | E(IMPR)=81.675     E(VDW )=24.295     E(CDIH)=38.331     E(NOE )=5.826      |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1603.443        E(kin)=794.075       temperature=990.327    |
 | Etotal =809.367    grad(E)=67.417     E(BOND)=268.683    E(ANGL)=390.435    |
 | E(IMPR)=79.829     E(VDW )=23.556     E(CDIH)=30.632     E(NOE )=16.231     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1604.843        E(kin)=815.193       temperature=1016.663   |
 | Etotal =789.650    grad(E)=64.068     E(BOND)=282.661    E(ANGL)=369.705    |
 | E(IMPR)=66.235     E(VDW )=22.208     E(CDIH)=30.147     E(NOE )=18.695     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1590.214        E(kin)=747.249       temperature=931.928    |
 | Etotal =842.965    grad(E)=68.100     E(BOND)=297.078    E(ANGL)=401.517    |
 | E(IMPR)=65.596     E(VDW )=22.681     E(CDIH)=36.696     E(NOE )=19.398     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1620.349        E(kin)=778.870       temperature=971.364    |
 | Etotal =841.479    grad(E)=68.820     E(BOND)=311.188    E(ANGL)=358.247    |
 | E(IMPR)=94.393     E(VDW )=24.444     E(CDIH)=41.457     E(NOE )=11.750     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1617.328        E(kin)=822.059       temperature=1025.226   |
 | Etotal =795.270    grad(E)=65.681     E(BOND)=257.476    E(ANGL)=382.693    |
 | E(IMPR)=89.972     E(VDW )=25.804     E(CDIH)=26.986     E(NOE )=12.338     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1611.074        E(kin)=807.527       temperature=1007.103   |
 | Etotal =803.547    grad(E)=67.954     E(BOND)=304.815    E(ANGL)=342.649    |
 | E(IMPR)=84.281     E(VDW )=23.138     E(CDIH)=31.918     E(NOE )=16.744     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1641.584        E(kin)=798.624       temperature=996.000    |
 | Etotal =842.960    grad(E)=66.081     E(BOND)=277.353    E(ANGL)=399.839    |
 | E(IMPR)=92.823     E(VDW )=21.334     E(CDIH)=34.486     E(NOE )=17.125     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1619.336        E(kin)=835.197       temperature=1041.611   |
 | Etotal =784.139    grad(E)=65.909     E(BOND)=279.946    E(ANGL)=331.926    |
 | E(IMPR)=102.026    E(VDW )=18.856     E(CDIH)=28.415     E(NOE )=22.969     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1614.530        E(kin)=777.946       temperature=970.212    |
 | Etotal =836.583    grad(E)=67.660     E(BOND)=266.084    E(ANGL)=397.076    |
 | E(IMPR)=107.578    E(VDW )=17.137     E(CDIH)=25.576     E(NOE )=23.132     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1616.216        E(kin)=809.851       temperature=1010.001   |
 | Etotal =806.365    grad(E)=65.096     E(BOND)=241.585    E(ANGL)=400.057    |
 | E(IMPR)=99.766     E(VDW )=17.578     E(CDIH)=25.581     E(NOE )=21.797     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1618.949        E(kin)=794.327       temperature=990.640    |
 | Etotal =824.622    grad(E)=68.288     E(BOND)=277.890    E(ANGL)=385.715    |
 | E(IMPR)=92.382     E(VDW )=18.296     E(CDIH)=31.393     E(NOE )=18.947     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1612.199        E(kin)=853.046       temperature=1063.871   |
 | Etotal =759.154    grad(E)=60.211     E(BOND)=240.281    E(ANGL)=357.603    |
 | E(IMPR)=87.289     E(VDW )=20.064     E(CDIH)=32.533     E(NOE )=21.383     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1617.962        E(kin)=823.677       temperature=1027.245   |
 | Etotal =794.285    grad(E)=65.378     E(BOND)=268.072    E(ANGL)=363.038    |
 | E(IMPR)=83.525     E(VDW )=19.292     E(CDIH)=41.715     E(NOE )=18.644     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1604.451        E(kin)=792.706       temperature=988.619    |
 | Etotal =811.745    grad(E)=70.893     E(BOND)=285.853    E(ANGL)=381.715    |
 | E(IMPR)=78.622     E(VDW )=18.262     E(CDIH)=29.882     E(NOE )=17.411     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1613.940        E(kin)=809.751       temperature=1009.876   |
 | Etotal =804.190    grad(E)=66.926     E(BOND)=279.839    E(ANGL)=374.575    |
 | E(IMPR)=83.956     E(VDW )=18.884     E(CDIH)=31.850     E(NOE )=15.086     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1596.964        E(kin)=794.948       temperature=991.415    |
 | Etotal =802.016    grad(E)=68.662     E(BOND)=281.682    E(ANGL)=357.400    |
 | E(IMPR)=92.690     E(VDW )=17.802     E(CDIH)=28.290     E(NOE )=24.153     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1600.979        E(kin)=770.847       temperature=961.358    |
 | Etotal =830.132    grad(E)=67.834     E(BOND)=280.150    E(ANGL)=397.564    |
 | E(IMPR)=87.525     E(VDW )=17.169     E(CDIH)=36.291     E(NOE )=11.432     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1622.919        E(kin)=770.197       temperature=960.547    |
 | Etotal =852.722    grad(E)=69.599     E(BOND)=311.592    E(ANGL)=392.237    |
 | E(IMPR)=74.874     E(VDW )=16.899     E(CDIH)=42.699     E(NOE )=14.421     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1601.484        E(kin)=781.662       temperature=974.845    |
 | Etotal =819.822    grad(E)=66.965     E(BOND)=280.265    E(ANGL)=375.263    |
 | E(IMPR)=75.363     E(VDW )=17.495     E(CDIH)=46.458     E(NOE )=24.979     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1597.970        E(kin)=796.542       temperature=993.403    |
 | Etotal =801.428    grad(E)=67.713     E(BOND)=251.075    E(ANGL)=377.832    |
 | E(IMPR)=82.179     E(VDW )=16.933     E(CDIH)=48.439     E(NOE )=24.970     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1592.359        E(kin)=810.704       temperature=1011.066   |
 | Etotal =781.655    grad(E)=66.014     E(BOND)=276.974    E(ANGL)=342.476    |
 | E(IMPR)=83.650     E(VDW )=16.449     E(CDIH)=48.390     E(NOE )=13.716     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1572.131        E(kin)=819.014       temperature=1021.429   |
 | Etotal =753.116    grad(E)=64.618     E(BOND)=246.882    E(ANGL)=369.797    |
 | E(IMPR)=59.851     E(VDW )=15.549     E(CDIH)=41.729     E(NOE )=19.308     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1607.863        E(kin)=802.485       temperature=1000.814   |
 | Etotal =805.378    grad(E)=67.134     E(BOND)=288.240    E(ANGL)=335.925    |
 | E(IMPR)=96.351     E(VDW )=14.830     E(CDIH)=51.053     E(NOE )=18.979     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1627.918        E(kin)=869.864       temperature=1084.846   |
 | Etotal =758.055    grad(E)=64.465     E(BOND)=242.145    E(ANGL)=352.623    |
 | E(IMPR)=87.261     E(VDW )=15.439     E(CDIH)=38.421     E(NOE )=22.165     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1618.902        E(kin)=800.149       temperature=997.902    |
 | Etotal =818.753    grad(E)=67.163     E(BOND)=289.436    E(ANGL)=357.111    |
 | E(IMPR)=92.347     E(VDW )=15.992     E(CDIH)=44.173     E(NOE )=19.694     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1610.320        E(kin)=802.719       temperature=1001.107   |
 | Etotal =807.601    grad(E)=65.412     E(BOND)=254.994    E(ANGL)=395.724    |
 | E(IMPR)=81.702     E(VDW )=16.958     E(CDIH)=45.716     E(NOE )=12.508     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1619.051        E(kin)=825.786       temperature=1029.875   |
 | Etotal =793.265    grad(E)=64.273     E(BOND)=260.494    E(ANGL)=358.472    |
 | E(IMPR)=95.082     E(VDW )=17.625     E(CDIH)=42.621     E(NOE )=18.970     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1595.690        E(kin)=846.606       temperature=1055.840   |
 | Etotal =749.084    grad(E)=62.352     E(BOND)=238.227    E(ANGL)=355.904    |
 | E(IMPR)=76.926     E(VDW )=18.857     E(CDIH)=44.650     E(NOE )=14.521     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1660.080        E(kin)=764.709       temperature=953.703    |
 | Etotal =895.371    grad(E)=66.831     E(BOND)=287.141    E(ANGL)=411.507    |
 | E(IMPR)=85.068     E(VDW )=20.573     E(CDIH)=58.306     E(NOE )=32.776     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1655.693        E(kin)=813.287       temperature=1014.287   |
 | Etotal =842.406    grad(E)=65.666     E(BOND)=288.389    E(ANGL)=372.681    |
 | E(IMPR)=95.907     E(VDW )=20.273     E(CDIH)=41.992     E(NOE )=23.164     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1593.507        E(kin)=783.572       temperature=977.228    |
 | Etotal =809.935    grad(E)=65.250     E(BOND)=277.777    E(ANGL)=361.959    |
 | E(IMPR)=84.350     E(VDW )=16.819     E(CDIH)=48.123     E(NOE )=20.907     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1623.964        E(kin)=792.360       temperature=988.188    |
 | Etotal =831.604    grad(E)=64.062     E(BOND)=259.741    E(ANGL)=407.840    |
 | E(IMPR)=72.132     E(VDW )=15.047     E(CDIH)=59.704     E(NOE )=17.141     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1603.810        E(kin)=804.106       temperature=1002.837   |
 | Etotal =799.703    grad(E)=62.618     E(BOND)=264.268    E(ANGL)=358.304    |
 | E(IMPR)=82.450     E(VDW )=15.071     E(CDIH)=58.490     E(NOE )=21.121     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1639.017        E(kin)=777.093       temperature=969.147    |
 | Etotal =861.924    grad(E)=67.609     E(BOND)=268.032    E(ANGL)=430.132    |
 | E(IMPR)=80.442     E(VDW )=16.580     E(CDIH)=55.591     E(NOE )=11.147     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1635.557        E(kin)=787.584       temperature=982.231    |
 | Etotal =847.973    grad(E)=66.620     E(BOND)=263.978    E(ANGL)=412.362    |
 | E(IMPR)=83.324     E(VDW )=17.230     E(CDIH)=49.396     E(NOE )=21.683     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1619.141        E(kin)=798.269       temperature=995.557    |
 | Etotal =820.872    grad(E)=64.679     E(BOND)=241.975    E(ANGL)=413.831    |
 | E(IMPR)=81.921     E(VDW )=17.991     E(CDIH)=48.710     E(NOE )=16.444     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1622.343        E(kin)=823.957       temperature=1027.594   |
 | Etotal =798.386    grad(E)=65.650     E(BOND)=272.266    E(ANGL)=382.540    |
 | E(IMPR)=67.096     E(VDW )=17.788     E(CDIH)=40.430     E(NOE )=18.265     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1624.510        E(kin)=797.665       temperature=994.804    |
 | Etotal =826.845    grad(E)=64.149     E(BOND)=244.995    E(ANGL)=405.567    |
 | E(IMPR)=80.456     E(VDW )=19.263     E(CDIH)=61.487     E(NOE )=15.077     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1624.628        E(kin)=778.541       temperature=970.953    |
 | Etotal =846.087    grad(E)=67.852     E(BOND)=270.851    E(ANGL)=403.035    |
 | E(IMPR)=79.514     E(VDW )=19.229     E(CDIH)=47.839     E(NOE )=25.617     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1622.963        E(kin)=803.227       temperature=1001.741   |
 | Etotal =819.736    grad(E)=67.878     E(BOND)=275.050    E(ANGL)=389.100    |
 | E(IMPR)=77.617     E(VDW )=19.179     E(CDIH)=39.886     E(NOE )=18.903     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1595.946        E(kin)=814.978       temperature=1016.396   |
 | Etotal =780.968    grad(E)=66.355     E(BOND)=274.700    E(ANGL)=348.845    |
 | E(IMPR)=84.295     E(VDW )=17.131     E(CDIH)=29.900     E(NOE )=26.098     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1584.858        E(kin)=792.891       temperature=988.849    |
 | Etotal =791.967    grad(E)=62.122     E(BOND)=255.957    E(ANGL)=364.650    |
 | E(IMPR)=81.168     E(VDW )=16.475     E(CDIH)=35.788     E(NOE )=37.930     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1595.769        E(kin)=793.356       temperature=989.430    |
 | Etotal =802.413    grad(E)=65.400     E(BOND)=238.105    E(ANGL)=415.542    |
 | E(IMPR)=78.862     E(VDW )=16.219     E(CDIH)=31.302     E(NOE )=22.383     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1560.726        E(kin)=815.207       temperature=1016.681   |
 | Etotal =745.519    grad(E)=63.719     E(BOND)=250.107    E(ANGL)=375.641    |
 | E(IMPR)=66.919     E(VDW )=15.892     E(CDIH)=24.320     E(NOE )=12.640     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1588.689        E(kin)=785.949       temperature=980.192    |
 | Etotal =802.740    grad(E)=65.612     E(BOND)=268.551    E(ANGL)=387.515    |
 | E(IMPR)=79.174     E(VDW )=15.330     E(CDIH)=32.828     E(NOE )=19.342     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1592.965        E(kin)=771.215       temperature=961.817    |
 | Etotal =821.750    grad(E)=66.823     E(BOND)=292.318    E(ANGL)=372.846    |
 | E(IMPR)=90.144     E(VDW )=15.406     E(CDIH)=32.191     E(NOE )=18.845     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1614.984        E(kin)=806.031       temperature=1005.238   |
 | Etotal =808.953    grad(E)=66.726     E(BOND)=285.312    E(ANGL)=364.390    |
 | E(IMPR)=100.035    E(VDW )=17.912     E(CDIH)=33.101     E(NOE )=8.202      |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1618.760        E(kin)=817.128       temperature=1019.077   |
 | Etotal =801.632    grad(E)=66.859     E(BOND)=275.805    E(ANGL)=370.945    |
 | E(IMPR)=85.180     E(VDW )=18.690     E(CDIH)=30.198     E(NOE )=20.815     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1600.293        E(kin)=804.802       temperature=1003.704   |
 | Etotal =795.491    grad(E)=64.512     E(BOND)=264.731    E(ANGL)=365.561    |
 | E(IMPR)=92.018     E(VDW )=19.634     E(CDIH)=35.832     E(NOE )=17.716     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1586.562        E(kin)=806.445       temperature=1005.754   |
 | Etotal =780.117    grad(E)=63.452     E(BOND)=255.345    E(ANGL)=365.069    |
 | E(IMPR)=84.719     E(VDW )=21.420     E(CDIH)=39.750     E(NOE )=13.813     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1606.112        E(kin)=804.959       temperature=1003.900   |
 | Etotal =801.153    grad(E)=63.673     E(BOND)=259.667    E(ANGL)=390.266    |
 | E(IMPR)=68.687     E(VDW )=21.207     E(CDIH)=41.469     E(NOE )=19.857     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1620.941        E(kin)=859.257       temperature=1071.618   |
 | Etotal =761.684    grad(E)=63.245     E(BOND)=236.614    E(ANGL)=349.031    |
 | E(IMPR)=97.025     E(VDW )=19.627     E(CDIH)=36.539     E(NOE )=22.848     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1616.813        E(kin)=821.847       temperature=1024.962   |
 | Etotal =794.966    grad(E)=64.903     E(BOND)=253.951    E(ANGL)=376.292    |
 | E(IMPR)=100.606    E(VDW )=17.389     E(CDIH)=29.740     E(NOE )=16.988     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1603.733        E(kin)=834.305       temperature=1040.499   |
 | Etotal =769.428    grad(E)=65.992     E(BOND)=250.526    E(ANGL)=380.972    |
 | E(IMPR)=65.726     E(VDW )=19.019     E(CDIH)=30.768     E(NOE )=22.417     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1590.198        E(kin)=776.323       temperature=968.187    |
 | Etotal =813.875    grad(E)=67.475     E(BOND)=261.434    E(ANGL)=394.371    |
 | E(IMPR)=90.003     E(VDW )=19.154     E(CDIH)=35.690     E(NOE )=13.222     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1588.765        E(kin)=830.224       temperature=1035.409   |
 | Etotal =758.542    grad(E)=64.516     E(BOND)=283.475    E(ANGL)=335.867    |
 | E(IMPR)=65.388     E(VDW )=18.044     E(CDIH)=40.676     E(NOE )=15.092     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1612.486        E(kin)=780.290       temperature=973.134    |
 | Etotal =832.197    grad(E)=68.606     E(BOND)=252.514    E(ANGL)=396.600    |
 | E(IMPR)=103.406    E(VDW )=16.973     E(CDIH)=33.411     E(NOE )=29.293     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1604.451        E(kin)=800.345       temperature=998.146    |
 | Etotal =804.106    grad(E)=68.359     E(BOND)=316.244    E(ANGL)=347.149    |
 | E(IMPR)=78.651     E(VDW )=16.372     E(CDIH)=35.539     E(NOE )=10.151     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1589.399        E(kin)=813.996       temperature=1015.171   |
 | Etotal =775.403    grad(E)=66.492     E(BOND)=289.818    E(ANGL)=334.883    |
 | E(IMPR)=82.859     E(VDW )=15.117     E(CDIH)=37.928     E(NOE )=14.798     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1613.197        E(kin)=832.903       temperature=1038.751   |
 | Etotal =780.293    grad(E)=66.422     E(BOND)=289.351    E(ANGL)=364.274    |
 | E(IMPR)=73.249     E(VDW )=14.113     E(CDIH)=31.544     E(NOE )=7.762      |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1574.841        E(kin)=847.643       temperature=1057.133   |
 | Etotal =727.198    grad(E)=63.441     E(BOND)=237.339    E(ANGL)=358.203    |
 | E(IMPR)=76.819     E(VDW )=14.024     E(CDIH)=22.859     E(NOE )=17.955     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1573.733        E(kin)=820.134       temperature=1022.825   |
 | Etotal =753.599    grad(E)=67.274     E(BOND)=283.504    E(ANGL)=344.391    |
 | E(IMPR)=68.046     E(VDW )=15.984     E(CDIH)=21.484     E(NOE )=20.190     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1595.224        E(kin)=797.263       temperature=994.302    |
 | Etotal =797.961    grad(E)=64.265     E(BOND)=266.151    E(ANGL)=382.921    |
 | E(IMPR)=77.888     E(VDW )=17.226     E(CDIH)=31.298     E(NOE )=22.477     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1602.370        E(kin)=822.261       temperature=1025.478   |
 | Etotal =780.109    grad(E)=62.879     E(BOND)=260.722    E(ANGL)=351.922    |
 | E(IMPR)=82.431     E(VDW )=19.040     E(CDIH)=45.441     E(NOE )=20.553     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1620.127        E(kin)=767.965       temperature=957.763    |
 | Etotal =852.162    grad(E)=68.096     E(BOND)=283.090    E(ANGL)=407.903    |
 | E(IMPR)=89.902     E(VDW )=18.663     E(CDIH)=32.173     E(NOE )=20.432     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1636.456        E(kin)=801.588       temperature=999.696    |
 | Etotal =834.868    grad(E)=64.894     E(BOND)=279.570    E(ANGL)=399.171    |
 | E(IMPR)=84.927     E(VDW )=18.594     E(CDIH)=26.991     E(NOE )=25.615     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1614.508        E(kin)=820.205       temperature=1022.915   |
 | Etotal =794.303    grad(E)=67.338     E(BOND)=250.002    E(ANGL)=404.982    |
 | E(IMPR)=72.483     E(VDW )=17.018     E(CDIH)=25.947     E(NOE )=23.870     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1621.044        E(kin)=772.547       temperature=963.478    |
 | Etotal =848.497    grad(E)=66.276     E(BOND)=274.707    E(ANGL)=418.507    |
 | E(IMPR)=83.187     E(VDW )=16.210     E(CDIH)=27.480     E(NOE )=28.406     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1609.259        E(kin)=794.137       temperature=990.404    |
 | Etotal =815.121    grad(E)=64.213     E(BOND)=294.227    E(ANGL)=377.763    |
 | E(IMPR)=71.950     E(VDW )=19.507     E(CDIH)=30.461     E(NOE )=21.213     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1618.216        E(kin)=785.497       temperature=979.629    |
 | Etotal =832.719    grad(E)=66.046     E(BOND)=281.835    E(ANGL)=368.019    |
 | E(IMPR)=92.272     E(VDW )=22.314     E(CDIH)=48.473     E(NOE )=19.807     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1615.275        E(kin)=760.244       temperature=948.135    |
 | Etotal =855.030    grad(E)=66.975     E(BOND)=303.215    E(ANGL)=389.436    |
 | E(IMPR)=87.398     E(VDW )=22.523     E(CDIH)=45.512     E(NOE )=6.946      |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1625.760        E(kin)=815.614       temperature=1017.189   |
 | Etotal =810.146    grad(E)=62.298     E(BOND)=252.610    E(ANGL)=390.160    |
 | E(IMPR)=80.013     E(VDW )=22.858     E(CDIH)=46.651     E(NOE )=17.854     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1629.641        E(kin)=856.724       temperature=1068.459   |
 | Etotal =772.916    grad(E)=63.487     E(BOND)=253.159    E(ANGL)=367.384    |
 | E(IMPR)=74.979     E(VDW )=23.112     E(CDIH)=38.116     E(NOE )=16.167     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1602.144        E(kin)=776.307       temperature=968.167    |
 | Etotal =825.837    grad(E)=65.019     E(BOND)=247.732    E(ANGL)=408.439    |
 | E(IMPR)=70.928     E(VDW )=21.838     E(CDIH)=31.830     E(NOE )=45.069     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1608.823        E(kin)=818.194       temperature=1020.407   |
 | Etotal =790.628    grad(E)=60.974     E(BOND)=246.470    E(ANGL)=393.173    |
 | E(IMPR)=76.389     E(VDW )=22.936     E(CDIH)=29.108     E(NOE )=22.553     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1571.097        E(kin)=815.353       temperature=1016.863   |
 | Etotal =755.744    grad(E)=61.439     E(BOND)=272.032    E(ANGL)=351.171    |
 | E(IMPR)=62.520     E(VDW )=22.575     E(CDIH)=26.903     E(NOE )=20.543     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1604.739        E(kin)=779.870       temperature=972.610    |
 | Etotal =824.869    grad(E)=67.731     E(BOND)=309.054    E(ANGL)=379.531    |
 | E(IMPR)=62.138     E(VDW )=25.007     E(CDIH)=35.272     E(NOE )=13.867     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1610.981        E(kin)=799.757       temperature=997.412    |
 | Etotal =811.225    grad(E)=63.110     E(BOND)=283.622    E(ANGL)=365.584    |
 | E(IMPR)=75.824     E(VDW )=28.535     E(CDIH)=36.928     E(NOE )=20.732     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1632.818        E(kin)=774.387       temperature=965.773    |
 | Etotal =858.430    grad(E)=65.064     E(BOND)=279.385    E(ANGL)=414.067    |
 | E(IMPR)=86.842     E(VDW )=29.143     E(CDIH)=31.814     E(NOE )=17.180     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1627.395        E(kin)=783.799       temperature=977.511    |
 | Etotal =843.596    grad(E)=66.051     E(BOND)=288.935    E(ANGL)=410.822    |
 | E(IMPR)=69.157     E(VDW )=29.095     E(CDIH)=29.033     E(NOE )=16.554     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1602.071        E(kin)=790.734       temperature=986.160    |
 | Etotal =811.337    grad(E)=63.771     E(BOND)=260.675    E(ANGL)=365.740    |
 | E(IMPR)=98.618     E(VDW )=26.478     E(CDIH)=37.599     E(NOE )=22.227     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1618.967        E(kin)=832.856       temperature=1038.691   |
 | Etotal =786.112    grad(E)=61.769     E(BOND)=253.844    E(ANGL)=386.391    |
 | E(IMPR)=67.838     E(VDW )=24.290     E(CDIH)=35.313     E(NOE )=18.435     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1605.835        E(kin)=771.845       temperature=962.603    |
 | Etotal =833.990    grad(E)=66.834     E(BOND)=240.222    E(ANGL)=451.098    |
 | E(IMPR)=81.355     E(VDW )=22.417     E(CDIH)=27.346     E(NOE )=11.552     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1590.055        E(kin)=844.250       temperature=1052.902   |
 | Etotal =745.805    grad(E)=62.324     E(BOND)=233.975    E(ANGL)=360.320    |
 | E(IMPR)=72.818     E(VDW )=20.228     E(CDIH)=36.437     E(NOE )=22.027     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1590.470        E(kin)=796.057       temperature=992.798    |
 | Etotal =794.413    grad(E)=64.040     E(BOND)=249.981    E(ANGL)=385.930    |
 | E(IMPR)=86.770     E(VDW )=20.744     E(CDIH)=32.729     E(NOE )=18.259     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1623.850        E(kin)=818.610       temperature=1020.925   |
 | Etotal =805.240    grad(E)=62.639     E(BOND)=249.876    E(ANGL)=384.303    |
 | E(IMPR)=91.122     E(VDW )=21.311     E(CDIH)=45.107     E(NOE )=13.522     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1642.331        E(kin)=777.263       temperature=969.359    |
 | Etotal =865.068    grad(E)=64.739     E(BOND)=239.078    E(ANGL)=411.949    |
 | E(IMPR)=96.694     E(VDW )=19.034     E(CDIH)=71.190     E(NOE )=27.123     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1636.157        E(kin)=810.849       temperature=1011.246   |
 | Etotal =825.308    grad(E)=62.125     E(BOND)=261.488    E(ANGL)=392.613    |
 | E(IMPR)=74.549     E(VDW )=19.426     E(CDIH)=51.644     E(NOE )=25.588     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1623.663        E(kin)=792.635       temperature=988.530    |
 | Etotal =831.028    grad(E)=64.171     E(BOND)=267.240    E(ANGL)=396.856    |
 | E(IMPR)=95.239     E(VDW )=18.741     E(CDIH)=36.999     E(NOE )=15.953     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1620.956        E(kin)=814.895       temperature=1016.291   |
 | Etotal =806.062    grad(E)=63.931     E(BOND)=235.907    E(ANGL)=407.695    |
 | E(IMPR)=74.311     E(VDW )=18.408     E(CDIH)=50.917     E(NOE )=18.824     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1639.514        E(kin)=819.178       temperature=1021.633   |
 | Etotal =820.336    grad(E)=64.205     E(BOND)=261.915    E(ANGL)=391.860    |
 | E(IMPR)=89.497     E(VDW )=16.943     E(CDIH)=49.265     E(NOE )=10.856     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1595.114        E(kin)=754.700       temperature=941.220    |
 | Etotal =840.414    grad(E)=68.349     E(BOND)=291.166    E(ANGL)=399.528    |
 | E(IMPR)=67.706     E(VDW )=18.698     E(CDIH)=42.822     E(NOE )=20.494     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1626.503        E(kin)=828.222       temperature=1032.912   |
 | Etotal =798.281    grad(E)=67.426     E(BOND)=281.246    E(ANGL)=379.991    |
 | E(IMPR)=61.391     E(VDW )=18.625     E(CDIH)=37.355     E(NOE )=19.673     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1613.782        E(kin)=809.137       temperature=1009.111   |
 | Etotal =804.644    grad(E)=66.420     E(BOND)=298.092    E(ANGL)=364.531    |
 | E(IMPR)=70.210     E(VDW )=18.697     E(CDIH)=34.503     E(NOE )=18.610     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1590.704        E(kin)=808.510       temperature=1008.329   |
 | Etotal =782.194    grad(E)=67.517     E(BOND)=269.496    E(ANGL)=352.160    |
 | E(IMPR)=80.488     E(VDW )=18.164     E(CDIH)=47.266     E(NOE )=14.620     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1602.817        E(kin)=822.991       temperature=1026.388   |
 | Etotal =779.826    grad(E)=67.581     E(BOND)=262.237    E(ANGL)=360.326    |
 | E(IMPR)=81.320     E(VDW )=17.400     E(CDIH)=40.213     E(NOE )=18.330     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1623.018        E(kin)=816.490       temperature=1018.282   |
 | Etotal =806.528    grad(E)=66.629     E(BOND)=279.293    E(ANGL)=365.910    |
 | E(IMPR)=93.211     E(VDW )=16.465     E(CDIH)=35.859     E(NOE )=15.789     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1573.203        E(kin)=776.750       temperature=968.720    |
 | Etotal =796.453    grad(E)=66.163     E(BOND)=292.151    E(ANGL)=370.267    |
 | E(IMPR)=75.062     E(VDW )=17.067     E(CDIH)=31.029     E(NOE )=10.876     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1591.472        E(kin)=797.216       temperature=994.244    |
 | Etotal =794.256    grad(E)=62.803     E(BOND)=256.537    E(ANGL)=394.745    |
 | E(IMPR)=71.118     E(VDW )=16.761     E(CDIH)=45.575     E(NOE )=9.519      |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1617.699        E(kin)=786.400       temperature=980.755    |
 | Etotal =831.299    grad(E)=63.332     E(BOND)=263.489    E(ANGL)=394.370    |
 | E(IMPR)=88.336     E(VDW )=16.460     E(CDIH)=52.450     E(NOE )=16.194     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1601.590        E(kin)=815.915       temperature=1017.564   |
 | Etotal =785.675    grad(E)=64.273     E(BOND)=263.809    E(ANGL)=364.885    |
 | E(IMPR)=80.499     E(VDW )=15.051     E(CDIH)=32.759     E(NOE )=28.672     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1575.548        E(kin)=806.338       temperature=1005.621   |
 | Etotal =769.210    grad(E)=66.102     E(BOND)=254.564    E(ANGL)=363.235    |
 | E(IMPR)=82.871     E(VDW )=13.840     E(CDIH)=30.361     E(NOE )=24.339     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1595.587        E(kin)=778.243       temperature=970.582    |
 | Etotal =817.344    grad(E)=65.742     E(BOND)=295.758    E(ANGL)=374.340    |
 | E(IMPR)=72.446     E(VDW )=13.407     E(CDIH)=43.922     E(NOE )=17.471     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1638.931        E(kin)=814.911       temperature=1016.312   |
 | Etotal =824.019    grad(E)=65.330     E(BOND)=282.383    E(ANGL)=389.258    |
 | E(IMPR)=76.253     E(VDW )=12.962     E(CDIH)=39.821     E(NOE )=23.342     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1595.604        E(kin)=813.301       temperature=1014.304   |
 | Etotal =782.303    grad(E)=62.692     E(BOND)=250.679    E(ANGL)=379.118    |
 | E(IMPR)=76.713     E(VDW )=11.832     E(CDIH)=35.440     E(NOE )=28.522     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1584.135        E(kin)=838.667       temperature=1045.940   |
 | Etotal =745.468    grad(E)=62.812     E(BOND)=252.607    E(ANGL)=353.713    |
 | E(IMPR)=65.797     E(VDW )=11.596     E(CDIH)=36.863     E(NOE )=24.892     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1602.387        E(kin)=787.075       temperature=981.596    |
 | Etotal =815.312    grad(E)=64.102     E(BOND)=251.616    E(ANGL)=414.960    |
 | E(IMPR)=80.123     E(VDW )=14.511     E(CDIH)=43.354     E(NOE )=10.746     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1632.059        E(kin)=795.376       temperature=991.949    |
 | Etotal =836.683    grad(E)=64.985     E(BOND)=260.258    E(ANGL)=403.284    |
 | E(IMPR)=89.139     E(VDW )=16.690     E(CDIH)=52.787     E(NOE )=14.525     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1626.332        E(kin)=809.060       temperature=1009.015   |
 | Etotal =817.272    grad(E)=65.111     E(BOND)=270.257    E(ANGL)=378.215    |
 | E(IMPR)=82.818     E(VDW )=16.150     E(CDIH)=45.591     E(NOE )=24.242     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1591.774        E(kin)=793.402       temperature=989.487    |
 | Etotal =798.371    grad(E)=64.089     E(BOND)=241.779    E(ANGL)=408.370    |
 | E(IMPR)=75.687     E(VDW )=15.805     E(CDIH)=34.439     E(NOE )=22.292     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1579.100        E(kin)=754.036       temperature=940.393    |
 | Etotal =825.063    grad(E)=67.464     E(BOND)=288.530    E(ANGL)=373.912    |
 | E(IMPR)=82.695     E(VDW )=16.011     E(CDIH)=41.855     E(NOE )=22.061     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2809.545        E(kin)=837.499       temperature=1044.482   |
 | Etotal =1972.046   grad(E)=162.423    E(BOND)=263.466    E(ANGL)=824.968    |
 | E(IMPR)=803.834    E(VDW )=15.914     E(CDIH)=51.147     E(NOE )=12.718     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1842.593        E(kin)=856.155       temperature=1067.750   |
 | Etotal =986.438    grad(E)=109.399    E(BOND)=287.341    E(ANGL)=433.922    |
 | E(IMPR)=158.874    E(VDW )=16.033     E(CDIH)=63.745     E(NOE )=26.523     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1729.474        E(kin)=842.844       temperature=1051.148   |
 | Etotal =886.631    grad(E)=98.296     E(BOND)=280.324    E(ANGL)=356.603    |
 | E(IMPR)=169.275    E(VDW )=15.357     E(CDIH)=40.604     E(NOE )=24.468     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1692.941        E(kin)=808.498       temperature=1008.314   |
 | Etotal =884.443    grad(E)=95.386     E(BOND)=230.751    E(ANGL)=409.707    |
 | E(IMPR)=168.950    E(VDW )=15.836     E(CDIH)=38.955     E(NOE )=20.244     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1745.597        E(kin)=841.241       temperature=1049.149   |
 | Etotal =904.356    grad(E)=101.922    E(BOND)=295.901    E(ANGL)=390.329    |
 | E(IMPR)=146.208    E(VDW )=17.312     E(CDIH)=39.552     E(NOE )=15.054     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1728.556        E(kin)=771.344       temperature=961.978    |
 | Etotal =957.211    grad(E)=100.255    E(BOND)=319.710    E(ANGL)=391.127    |
 | E(IMPR)=177.653    E(VDW )=16.286     E(CDIH)=39.516     E(NOE )=12.919     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1717.619        E(kin)=817.970       temperature=1020.127   |
 | Etotal =899.649    grad(E)=102.178    E(BOND)=310.945    E(ANGL)=380.485    |
 | E(IMPR)=140.733    E(VDW )=15.681     E(CDIH)=31.065     E(NOE )=20.740     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1730.911        E(kin)=802.334       temperature=1000.626   |
 | Etotal =928.577    grad(E)=100.755    E(BOND)=280.732    E(ANGL)=437.047    |
 | E(IMPR)=139.952    E(VDW )=16.253     E(CDIH)=36.383     E(NOE )=18.210     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1724.314        E(kin)=764.379       temperature=953.292    |
 | Etotal =959.935    grad(E)=103.780    E(BOND)=287.779    E(ANGL)=419.357    |
 | E(IMPR)=185.349    E(VDW )=17.494     E(CDIH)=37.505     E(NOE )=12.452     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1726.405        E(kin)=859.278       temperature=1071.644   |
 | Etotal =867.127    grad(E)=98.753     E(BOND)=284.407    E(ANGL)=389.624    |
 | E(IMPR)=126.033    E(VDW )=17.489     E(CDIH)=34.171     E(NOE )=15.403     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1735.281        E(kin)=763.156       temperature=951.767    |
 | Etotal =972.124    grad(E)=102.775    E(BOND)=318.673    E(ANGL)=419.873    |
 | E(IMPR)=151.047    E(VDW )=17.429     E(CDIH)=39.712     E(NOE )=25.389     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1715.231        E(kin)=842.599       temperature=1050.843   |
 | Etotal =872.632    grad(E)=95.674     E(BOND)=310.781    E(ANGL)=374.034    |
 | E(IMPR)=117.662    E(VDW )=17.447     E(CDIH)=37.558     E(NOE )=15.151     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1726.191        E(kin)=776.530       temperature=968.446    |
 | Etotal =949.661    grad(E)=106.803    E(BOND)=306.796    E(ANGL)=418.536    |
 | E(IMPR)=150.209    E(VDW )=18.078     E(CDIH)=38.074     E(NOE )=17.968     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1719.536        E(kin)=817.233       temperature=1019.208   |
 | Etotal =902.302    grad(E)=96.670     E(BOND)=311.712    E(ANGL)=377.299    |
 | E(IMPR)=145.308    E(VDW )=15.856     E(CDIH)=37.188     E(NOE )=14.940     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1717.701        E(kin)=779.077       temperature=971.621    |
 | Etotal =938.624    grad(E)=104.390    E(BOND)=271.539    E(ANGL)=468.907    |
 | E(IMPR)=127.451    E(VDW )=14.634     E(CDIH)=37.875     E(NOE )=18.218     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1721.229        E(kin)=792.322       temperature=988.140    |
 | Etotal =928.907    grad(E)=101.625    E(BOND)=321.882    E(ANGL)=406.550    |
 | E(IMPR)=129.252    E(VDW )=15.562     E(CDIH)=38.914     E(NOE )=16.748     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1719.387        E(kin)=854.091       temperature=1065.175   |
 | Etotal =865.296    grad(E)=97.678     E(BOND)=274.227    E(ANGL)=373.863    |
 | E(IMPR)=143.440    E(VDW )=15.906     E(CDIH)=31.618     E(NOE )=26.242     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1740.533        E(kin)=746.782       temperature=931.345    |
 | Etotal =993.751    grad(E)=105.784    E(BOND)=306.581    E(ANGL)=489.682    |
 | E(IMPR)=127.781    E(VDW )=16.221     E(CDIH)=30.502     E(NOE )=22.984     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1735.835        E(kin)=798.598       temperature=995.967    |
 | Etotal =937.237    grad(E)=106.462    E(BOND)=277.670    E(ANGL)=424.026    |
 | E(IMPR)=151.940    E(VDW )=18.022     E(CDIH)=38.464     E(NOE )=27.114     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1726.783        E(kin)=820.406       temperature=1023.165   |
 | Etotal =906.377    grad(E)=99.948     E(BOND)=301.997    E(ANGL)=412.853    |
 | E(IMPR)=124.137    E(VDW )=17.368     E(CDIH)=34.447     E(NOE )=15.575     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1718.206        E(kin)=796.777       temperature=993.696    |
 | Etotal =921.429    grad(E)=102.864    E(BOND)=272.048    E(ANGL)=455.382    |
 | E(IMPR)=127.888    E(VDW )=16.484     E(CDIH)=31.348     E(NOE )=18.279     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1721.982        E(kin)=746.179       temperature=930.594    |
 | Etotal =975.803    grad(E)=101.756    E(BOND)=306.561    E(ANGL)=461.961    |
 | E(IMPR)=127.400    E(VDW )=16.162     E(CDIH)=35.074     E(NOE )=28.644     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1725.331        E(kin)=844.661       temperature=1053.415   |
 | Etotal =880.670    grad(E)=98.912     E(BOND)=263.487    E(ANGL)=431.252    |
 | E(IMPR)=116.830    E(VDW )=16.828     E(CDIH)=32.698     E(NOE )=19.574     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1713.076        E(kin)=788.433       temperature=983.290    |
 | Etotal =924.644    grad(E)=98.138     E(BOND)=309.033    E(ANGL)=407.851    |
 | E(IMPR)=139.652    E(VDW )=15.577     E(CDIH)=33.915     E(NOE )=18.616     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1740.620        E(kin)=762.502       temperature=950.951    |
 | Etotal =978.117    grad(E)=106.017    E(BOND)=322.240    E(ANGL)=448.579    |
 | E(IMPR)=138.930    E(VDW )=16.535     E(CDIH)=40.045     E(NOE )=11.789     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1736.814        E(kin)=780.133       temperature=972.939    |
 | Etotal =956.680    grad(E)=106.167    E(BOND)=317.219    E(ANGL)=436.347    |
 | E(IMPR)=139.508    E(VDW )=16.232     E(CDIH)=37.433     E(NOE )=9.942      |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1709.469        E(kin)=822.562       temperature=1025.853   |
 | Etotal =886.908    grad(E)=98.573     E(BOND)=280.652    E(ANGL)=416.716    |
 | E(IMPR)=112.592    E(VDW )=15.705     E(CDIH)=40.191     E(NOE )=21.053     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1734.540        E(kin)=800.732       temperature=998.629    |
 | Etotal =933.807    grad(E)=102.532    E(BOND)=279.881    E(ANGL)=425.423    |
 | E(IMPR)=149.081    E(VDW )=15.618     E(CDIH)=38.113     E(NOE )=25.691     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1753.077        E(kin)=790.531       temperature=985.906    |
 | Etotal =962.547    grad(E)=104.341    E(BOND)=317.205    E(ANGL)=460.644    |
 | E(IMPR)=110.102    E(VDW )=15.564     E(CDIH)=42.110     E(NOE )=16.922     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1731.216        E(kin)=786.687       temperature=981.112    |
 | Etotal =944.529    grad(E)=100.195    E(BOND)=286.455    E(ANGL)=454.441    |
 | E(IMPR)=129.852    E(VDW )=16.809     E(CDIH)=38.474     E(NOE )=18.498     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1721.800        E(kin)=798.843       temperature=996.272    |
 | Etotal =922.958    grad(E)=101.524    E(BOND)=243.865    E(ANGL)=467.772    |
 | E(IMPR)=143.521    E(VDW )=16.308     E(CDIH)=35.658     E(NOE )=15.835     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1704.816        E(kin)=779.337       temperature=971.945    |
 | Etotal =925.479    grad(E)=100.931    E(BOND)=274.705    E(ANGL)=447.943    |
 | E(IMPR)=132.688    E(VDW )=17.778     E(CDIH)=38.707     E(NOE )=13.659     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1720.781        E(kin)=774.351       temperature=965.727    |
 | Etotal =946.430    grad(E)=102.805    E(BOND)=301.675    E(ANGL)=444.721    |
 | E(IMPR)=117.046    E(VDW )=17.682     E(CDIH)=40.390     E(NOE )=24.916     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1693.103        E(kin)=832.422       temperature=1038.150   |
 | Etotal =860.681    grad(E)=94.447     E(BOND)=301.277    E(ANGL)=378.653    |
 | E(IMPR)=117.412    E(VDW )=17.646     E(CDIH)=32.060     E(NOE )=13.633     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1690.681        E(kin)=780.120       temperature=972.922    |
 | Etotal =910.561    grad(E)=98.541     E(BOND)=283.868    E(ANGL)=429.512    |
 | E(IMPR)=131.276    E(VDW )=16.837     E(CDIH)=31.170     E(NOE )=17.898     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1733.607        E(kin)=792.728       temperature=988.646    |
 | Etotal =940.879    grad(E)=103.982    E(BOND)=312.086    E(ANGL)=428.967    |
 | E(IMPR)=125.718    E(VDW )=15.755     E(CDIH)=33.376     E(NOE )=24.977     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1722.150        E(kin)=805.757       temperature=1004.895   |
 | Etotal =916.393    grad(E)=99.571     E(BOND)=288.156    E(ANGL)=441.336    |
 | E(IMPR)=127.112    E(VDW )=17.197     E(CDIH)=28.628     E(NOE )=13.963     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1705.920        E(kin)=823.104       temperature=1026.530   |
 | Etotal =882.816    grad(E)=96.882     E(BOND)=299.199    E(ANGL)=402.422    |
 | E(IMPR)=125.630    E(VDW )=16.005     E(CDIH)=26.850     E(NOE )=12.711     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1730.456        E(kin)=776.205       temperature=968.040    |
 | Etotal =954.251    grad(E)=101.364    E(BOND)=321.765    E(ANGL)=446.496    |
 | E(IMPR)=120.214    E(VDW )=14.458     E(CDIH)=29.797     E(NOE )=21.521     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1692.308        E(kin)=869.250       temperature=1084.080   |
 | Etotal =823.058    grad(E)=91.523     E(BOND)=254.580    E(ANGL)=395.196    |
 | E(IMPR)=97.602     E(VDW )=15.200     E(CDIH)=41.532     E(NOE )=18.947     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1722.295        E(kin)=786.213       temperature=980.522    |
 | Etotal =936.082    grad(E)=99.348     E(BOND)=310.430    E(ANGL)=432.547    |
 | E(IMPR)=122.011    E(VDW )=16.391     E(CDIH)=41.057     E(NOE )=13.647     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1708.986        E(kin)=783.080       temperature=976.614    |
 | Etotal =925.906    grad(E)=99.202     E(BOND)=297.507    E(ANGL)=459.444    |
 | E(IMPR)=96.990     E(VDW )=17.465     E(CDIH)=28.146     E(NOE )=26.353     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1711.784        E(kin)=801.783       temperature=999.940    |
 | Etotal =910.000    grad(E)=99.036     E(BOND)=294.926    E(ANGL)=446.175    |
 | E(IMPR)=99.380     E(VDW )=18.429     E(CDIH)=27.144     E(NOE )=23.946     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1702.073        E(kin)=825.190       temperature=1029.131   |
 | Etotal =876.883    grad(E)=92.682     E(BOND)=316.124    E(ANGL)=381.890    |
 | E(IMPR)=107.382    E(VDW )=19.239     E(CDIH)=35.121     E(NOE )=17.127     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1711.143        E(kin)=809.576       temperature=1009.659   |
 | Etotal =901.567    grad(E)=99.514     E(BOND)=290.700    E(ANGL)=432.503    |
 | E(IMPR)=105.752    E(VDW )=18.724     E(CDIH)=32.281     E(NOE )=21.607     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1702.257        E(kin)=811.218       temperature=1011.707   |
 | Etotal =891.039    grad(E)=96.818     E(BOND)=313.957    E(ANGL)=391.716    |
 | E(IMPR)=127.644    E(VDW )=17.011     E(CDIH)=28.089     E(NOE )=12.621     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1702.343        E(kin)=828.277       temperature=1032.981   |
 | Etotal =874.066    grad(E)=98.324     E(BOND)=281.545    E(ANGL)=411.510    |
 | E(IMPR)=114.227    E(VDW )=18.320     E(CDIH)=32.271     E(NOE )=16.193     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1731.022        E(kin)=810.128       temperature=1010.347   |
 | Etotal =920.894    grad(E)=100.645    E(BOND)=340.687    E(ANGL)=388.509    |
 | E(IMPR)=123.721    E(VDW )=18.143     E(CDIH)=34.331     E(NOE )=15.501     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1725.696        E(kin)=821.816       temperature=1024.923   |
 | Etotal =903.880    grad(E)=100.613    E(BOND)=315.780    E(ANGL)=387.753    |
 | E(IMPR)=126.646    E(VDW )=17.815     E(CDIH)=41.604     E(NOE )=14.283     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1714.342        E(kin)=823.131       temperature=1026.563   |
 | Etotal =891.211    grad(E)=100.594    E(BOND)=272.636    E(ANGL)=425.860    |
 | E(IMPR)=130.665    E(VDW )=16.217     E(CDIH)=37.314     E(NOE )=8.519      |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1705.457        E(kin)=779.507       temperature=972.158    |
 | Etotal =925.950    grad(E)=101.353    E(BOND)=312.218    E(ANGL)=427.875    |
 | E(IMPR)=125.054    E(VDW )=16.638     E(CDIH)=34.971     E(NOE )=9.195      |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1704.595        E(kin)=824.306       temperature=1028.028   |
 | Etotal =880.289    grad(E)=102.108    E(BOND)=265.509    E(ANGL)=410.875    |
 | E(IMPR)=143.800    E(VDW )=17.034     E(CDIH)=28.951     E(NOE )=14.119     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1721.722        E(kin)=780.362       temperature=973.225    |
 | Etotal =941.360    grad(E)=108.556    E(BOND)=293.844    E(ANGL)=449.257    |
 | E(IMPR)=138.697    E(VDW )=16.772     E(CDIH)=23.612     E(NOE )=19.177     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1707.962        E(kin)=790.242       temperature=985.546    |
 | Etotal =917.720    grad(E)=102.511    E(BOND)=316.215    E(ANGL)=396.419    |
 | E(IMPR)=130.776    E(VDW )=16.773     E(CDIH)=34.179     E(NOE )=23.358     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1711.868        E(kin)=795.977       temperature=992.698    |
 | Etotal =915.891    grad(E)=103.596    E(BOND)=304.153    E(ANGL)=424.189    |
 | E(IMPR)=113.392    E(VDW )=17.007     E(CDIH)=35.421     E(NOE )=21.728     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1698.594        E(kin)=813.878       temperature=1015.024   |
 | Etotal =884.717    grad(E)=99.930     E(BOND)=294.849    E(ANGL)=399.235    |
 | E(IMPR)=125.022    E(VDW )=15.837     E(CDIH)=29.895     E(NOE )=19.878     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1732.835        E(kin)=780.480       temperature=973.371    |
 | Etotal =952.356    grad(E)=106.422    E(BOND)=329.250    E(ANGL)=428.519    |
 | E(IMPR)=127.273    E(VDW )=14.831     E(CDIH)=30.793     E(NOE )=21.690     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1728.478        E(kin)=806.666       temperature=1006.030   |
 | Etotal =921.811    grad(E)=103.763    E(BOND)=289.533    E(ANGL)=416.739    |
 | E(IMPR)=137.864    E(VDW )=15.934     E(CDIH)=36.045     E(NOE )=25.697     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1724.358        E(kin)=781.069       temperature=974.106    |
 | Etotal =943.289    grad(E)=102.290    E(BOND)=320.568    E(ANGL)=437.409    |
 | E(IMPR)=118.183    E(VDW )=16.999     E(CDIH)=36.050     E(NOE )=14.080     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1724.905        E(kin)=802.407       temperature=1000.717   |
 | Etotal =922.498    grad(E)=101.709    E(BOND)=288.260    E(ANGL)=449.981    |
 | E(IMPR)=111.699    E(VDW )=16.543     E(CDIH)=32.586     E(NOE )=23.430     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1741.376        E(kin)=777.261       temperature=969.357    |
 | Etotal =964.115    grad(E)=106.331    E(BOND)=307.475    E(ANGL)=446.048    |
 | E(IMPR)=139.481    E(VDW )=15.467     E(CDIH)=32.391     E(NOE )=23.253     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1702.882        E(kin)=843.847       temperature=1052.399   |
 | Etotal =859.035    grad(E)=98.916     E(BOND)=276.663    E(ANGL)=379.532    |
 | E(IMPR)=119.787    E(VDW )=14.861     E(CDIH)=35.012     E(NOE )=33.181     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1699.194        E(kin)=844.024       temperature=1052.620   |
 | Etotal =855.169    grad(E)=95.319     E(BOND)=303.956    E(ANGL)=380.173    |
 | E(IMPR)=95.002     E(VDW )=15.031     E(CDIH)=31.151     E(NOE )=29.858     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1706.999        E(kin)=811.766       temperature=1012.390   |
 | Etotal =895.233    grad(E)=100.867    E(BOND)=268.258    E(ANGL)=423.753    |
 | E(IMPR)=138.384    E(VDW )=14.877     E(CDIH)=32.506     E(NOE )=17.455     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1718.291        E(kin)=787.493       temperature=982.118    |
 | Etotal =930.798    grad(E)=104.293    E(BOND)=335.872    E(ANGL)=414.977    |
 | E(IMPR)=109.505    E(VDW )=16.458     E(CDIH)=26.890     E(NOE )=27.096     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1713.632        E(kin)=765.983       temperature=955.291    |
 | Etotal =947.649    grad(E)=101.706    E(BOND)=372.142    E(ANGL)=402.444    |
 | E(IMPR)=105.077    E(VDW )=16.921     E(CDIH)=30.723     E(NOE )=20.342     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1719.223        E(kin)=816.467       temperature=1018.253   |
 | Etotal =902.756    grad(E)=98.362     E(BOND)=308.686    E(ANGL)=402.456    |
 | E(IMPR)=122.136    E(VDW )=16.595     E(CDIH)=36.827     E(NOE )=16.057     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1716.864        E(kin)=847.147       temperature=1056.514   |
 | Etotal =869.718    grad(E)=97.223     E(BOND)=282.854    E(ANGL)=390.564    |
 | E(IMPR)=125.254    E(VDW )=16.146     E(CDIH)=30.972     E(NOE )=23.928     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1697.290        E(kin)=814.928       temperature=1016.333   |
 | Etotal =882.363    grad(E)=94.959     E(BOND)=287.910    E(ANGL)=414.234    |
 | E(IMPR)=113.690    E(VDW )=15.220     E(CDIH)=28.612     E(NOE )=22.697     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1703.227        E(kin)=842.763       temperature=1051.048   |
 | Etotal =860.463    grad(E)=98.110     E(BOND)=269.663    E(ANGL)=433.928    |
 | E(IMPR)=95.258     E(VDW )=15.603     E(CDIH)=25.725     E(NOE )=20.287     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1721.782        E(kin)=796.511       temperature=993.365    |
 | Etotal =925.271    grad(E)=98.684     E(BOND)=324.192    E(ANGL)=389.009    |
 | E(IMPR)=138.366    E(VDW )=16.425     E(CDIH)=28.392     E(NOE )=28.886     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1708.134        E(kin)=819.907       temperature=1022.543   |
 | Etotal =888.226    grad(E)=97.469     E(BOND)=295.452    E(ANGL)=391.374    |
 | E(IMPR)=128.198    E(VDW )=15.852     E(CDIH)=29.205     E(NOE )=28.144     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1724.533        E(kin)=843.834       temperature=1052.383   |
 | Etotal =880.699    grad(E)=100.685    E(BOND)=308.707    E(ANGL)=386.443    |
 | E(IMPR)=109.313    E(VDW )=16.312     E(CDIH)=28.963     E(NOE )=30.961     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1732.921        E(kin)=780.742       temperature=973.698    |
 | Etotal =952.180    grad(E)=106.067    E(BOND)=296.650    E(ANGL)=455.116    |
 | E(IMPR)=129.981    E(VDW )=16.999     E(CDIH)=24.088     E(NOE )=29.347     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1718.468        E(kin)=821.174       temperature=1024.123   |
 | Etotal =897.294    grad(E)=101.886    E(BOND)=278.315    E(ANGL)=426.380    |
 | E(IMPR)=130.771    E(VDW )=17.387     E(CDIH)=24.281     E(NOE )=20.160     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1738.558        E(kin)=769.334       temperature=959.471    |
 | Etotal =969.224    grad(E)=105.836    E(BOND)=295.629    E(ANGL)=444.266    |
 | E(IMPR)=161.087    E(VDW )=17.980     E(CDIH)=29.883     E(NOE )=20.379     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1722.951        E(kin)=741.504       temperature=924.763    |
 | Etotal =981.447    grad(E)=107.284    E(BOND)=364.476    E(ANGL)=427.692    |
 | E(IMPR)=125.934    E(VDW )=19.706     E(CDIH)=28.215     E(NOE )=15.423     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1743.603        E(kin)=815.433       temperature=1016.963   |
 | Etotal =928.170    grad(E)=104.659    E(BOND)=292.673    E(ANGL)=424.521    |
 | E(IMPR)=134.012    E(VDW )=22.591     E(CDIH)=30.054     E(NOE )=24.319     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1731.960        E(kin)=852.347       temperature=1063.000   |
 | Etotal =879.612    grad(E)=96.052     E(BOND)=291.162    E(ANGL)=417.398    |
 | E(IMPR)=99.712     E(VDW )=23.275     E(CDIH)=29.641     E(NOE )=18.425     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1745.822        E(kin)=790.920       temperature=986.391    |
 | Etotal =954.902    grad(E)=105.445    E(BOND)=326.401    E(ANGL)=429.155    |
 | E(IMPR)=119.103    E(VDW )=21.288     E(CDIH)=28.056     E(NOE )=30.899     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1743.219        E(kin)=788.020       temperature=982.775    |
 | Etotal =955.199    grad(E)=102.455    E(BOND)=317.724    E(ANGL)=450.230    |
 | E(IMPR)=113.487    E(VDW )=21.767     E(CDIH)=33.879     E(NOE )=18.111     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1717.203        E(kin)=796.002       temperature=992.729    |
 | Etotal =921.201    grad(E)=99.225     E(BOND)=347.766    E(ANGL)=390.361    |
 | E(IMPR)=113.185    E(VDW )=22.119     E(CDIH)=31.308     E(NOE )=16.462     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1737.522        E(kin)=777.933       temperature=970.195    |
 | Etotal =959.590    grad(E)=101.071    E(BOND)=279.449    E(ANGL)=493.103    |
 | E(IMPR)=103.667    E(VDW )=22.130     E(CDIH)=33.984     E(NOE )=27.257     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1734.906        E(kin)=849.672       temperature=1059.664   |
 | Etotal =885.234    grad(E)=97.778     E(BOND)=297.035    E(ANGL)=401.410    |
 | E(IMPR)=109.919    E(VDW )=20.169     E(CDIH)=31.456     E(NOE )=25.244     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1727.617        E(kin)=779.759       temperature=972.472    |
 | Etotal =947.858    grad(E)=104.672    E(BOND)=290.887    E(ANGL)=456.409    |
 | E(IMPR)=133.889    E(VDW )=21.057     E(CDIH)=30.251     E(NOE )=15.366     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1727.411        E(kin)=824.323       temperature=1028.050   |
 | Etotal =903.088    grad(E)=101.510    E(BOND)=313.404    E(ANGL)=412.031    |
 | E(IMPR)=96.888     E(VDW )=19.298     E(CDIH)=32.188     E(NOE )=29.278     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1728.707        E(kin)=769.673       temperature=959.893    |
 | Etotal =959.034    grad(E)=107.569    E(BOND)=313.404    E(ANGL)=417.081    |
 | E(IMPR)=155.417    E(VDW )=18.509     E(CDIH)=31.846     E(NOE )=22.777     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1720.881        E(kin)=793.208       temperature=989.245    |
 | Etotal =927.674    grad(E)=104.016    E(BOND)=297.758    E(ANGL)=436.998    |
 | E(IMPR)=130.301    E(VDW )=19.758     E(CDIH)=28.832     E(NOE )=14.027     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1726.386        E(kin)=861.238       temperature=1074.088   |
 | Etotal =865.148    grad(E)=101.993    E(BOND)=293.614    E(ANGL)=381.464    |
 | E(IMPR)=130.472    E(VDW )=19.271     E(CDIH)=27.788     E(NOE )=12.540     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1730.988        E(kin)=773.669       temperature=964.877    |
 | Etotal =957.319    grad(E)=109.656    E(BOND)=325.834    E(ANGL)=450.472    |
 | E(IMPR)=113.395    E(VDW )=19.310     E(CDIH)=25.568     E(NOE )=22.739     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1694.360        E(kin)=842.001       temperature=1050.098   |
 | Etotal =852.358    grad(E)=99.223     E(BOND)=287.899    E(ANGL)=398.385    |
 | E(IMPR)=96.586     E(VDW )=20.675     E(CDIH)=25.021     E(NOE )=23.792     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1732.155        E(kin)=827.865       temperature=1032.468   |
 | Etotal =904.290    grad(E)=103.080    E(BOND)=288.298    E(ANGL)=415.069    |
 | E(IMPR)=136.600    E(VDW )=19.413     E(CDIH)=24.136     E(NOE )=20.774     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1715.074        E(kin)=851.408       temperature=1061.829   |
 | Etotal =863.667    grad(E)=103.740    E(BOND)=277.584    E(ANGL)=390.700    |
 | E(IMPR)=123.307    E(VDW )=19.155     E(CDIH)=28.360     E(NOE )=24.561     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1716.409        E(kin)=809.601       temperature=1009.690   |
 | Etotal =906.808    grad(E)=105.360    E(BOND)=281.480    E(ANGL)=411.679    |
 | E(IMPR)=146.594    E(VDW )=20.421     E(CDIH)=26.923     E(NOE )=19.710     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1713.390        E(kin)=768.958       temperature=959.001    |
 | Etotal =944.433    grad(E)=104.057    E(BOND)=318.241    E(ANGL)=425.272    |
 | E(IMPR)=135.906    E(VDW )=19.299     E(CDIH)=29.591     E(NOE )=16.124     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1721.442        E(kin)=799.723       temperature=997.371    |
 | Etotal =921.718    grad(E)=103.224    E(BOND)=297.388    E(ANGL)=430.609    |
 | E(IMPR)=120.178    E(VDW )=19.581     E(CDIH)=34.019     E(NOE )=19.943     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1733.084        E(kin)=800.260       temperature=998.040    |
 | Etotal =932.825    grad(E)=106.705    E(BOND)=317.778    E(ANGL)=421.054    |
 | E(IMPR)=129.441    E(VDW )=19.839     E(CDIH)=34.518     E(NOE )=10.194     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1703.530        E(kin)=780.093       temperature=972.888    |
 | Etotal =923.437    grad(E)=106.855    E(BOND)=301.795    E(ANGL)=426.627    |
 | E(IMPR)=131.184    E(VDW )=20.075     E(CDIH)=25.002     E(NOE )=18.754     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1732.488        E(kin)=787.340       temperature=981.927    |
 | Etotal =945.148    grad(E)=107.914    E(BOND)=320.549    E(ANGL)=414.120    |
 | E(IMPR)=144.097    E(VDW )=20.029     E(CDIH)=28.975     E(NOE )=17.378     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1735.260        E(kin)=760.406       temperature=948.336    |
 | Etotal =974.854    grad(E)=110.434    E(BOND)=326.387    E(ANGL)=456.572    |
 | E(IMPR)=125.605    E(VDW )=20.517     E(CDIH)=30.291     E(NOE )=15.482     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1725.460        E(kin)=794.549       temperature=990.918    |
 | Etotal =930.911    grad(E)=104.784    E(BOND)=287.686    E(ANGL)=451.174    |
 | E(IMPR)=121.954    E(VDW )=20.701     E(CDIH)=29.576     E(NOE )=19.821     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1732.578        E(kin)=787.108       temperature=981.638    |
 | Etotal =945.470    grad(E)=105.325    E(BOND)=350.101    E(ANGL)=420.121    |
 | E(IMPR)=108.047    E(VDW )=20.068     E(CDIH)=26.614     E(NOE )=20.519     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1737.784        E(kin)=798.761       temperature=996.171    |
 | Etotal =939.023    grad(E)=102.880    E(BOND)=326.436    E(ANGL)=419.395    |
 | E(IMPR)=122.630    E(VDW )=21.778     E(CDIH)=28.673     E(NOE )=20.111     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1739.942        E(kin)=790.875       temperature=986.336    |
 | Etotal =949.067    grad(E)=104.615    E(BOND)=288.843    E(ANGL)=454.054    |
 | E(IMPR)=131.670    E(VDW )=21.077     E(CDIH)=34.807     E(NOE )=18.615     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1751.726        E(kin)=802.023       temperature=1000.239   |
 | Etotal =949.703    grad(E)=107.786    E(BOND)=364.930    E(ANGL)=402.806    |
 | E(IMPR)=110.592    E(VDW )=20.489     E(CDIH)=31.546     E(NOE )=19.341     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1736.799        E(kin)=853.963       temperature=1065.016   |
 | Etotal =882.835    grad(E)=98.912     E(BOND)=344.190    E(ANGL)=339.019    |
 | E(IMPR)=125.288    E(VDW )=21.191     E(CDIH)=36.384     E(NOE )=16.763     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1722.437        E(kin)=774.089       temperature=965.402    |
 | Etotal =948.347    grad(E)=104.108    E(BOND)=313.767    E(ANGL)=448.950    |
 | E(IMPR)=108.803    E(VDW )=19.692     E(CDIH)=42.878     E(NOE )=14.257     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1723.533        E(kin)=829.786       temperature=1034.863   |
 | Etotal =893.748    grad(E)=103.442    E(BOND)=295.656    E(ANGL)=416.633    |
 | E(IMPR)=112.174    E(VDW )=18.395     E(CDIH)=33.504     E(NOE )=17.385     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1744.882        E(kin)=811.363       temperature=1011.887   |
 | Etotal =933.519    grad(E)=106.397    E(BOND)=321.391    E(ANGL)=404.312    |
 | E(IMPR)=129.155    E(VDW )=17.987     E(CDIH)=35.229     E(NOE )=25.445     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1739.962        E(kin)=771.340       temperature=961.973    |
 | Etotal =968.622    grad(E)=106.982    E(BOND)=313.696    E(ANGL)=433.604    |
 | E(IMPR)=142.726    E(VDW )=19.611     E(CDIH)=40.073     E(NOE )=18.912     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1734.218        E(kin)=856.945       temperature=1068.735   |
 | Etotal =877.273    grad(E)=104.703    E(BOND)=289.967    E(ANGL)=397.149    |
 | E(IMPR)=122.669    E(VDW )=18.881     E(CDIH)=33.693     E(NOE )=14.914     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1720.787        E(kin)=825.113       temperature=1029.035   |
 | Etotal =895.675    grad(E)=98.620     E(BOND)=302.299    E(ANGL)=400.576    |
 | E(IMPR)=128.614    E(VDW )=18.136     E(CDIH)=25.540     E(NOE )=20.510     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1737.516        E(kin)=803.219       temperature=1001.730   |
 | Etotal =934.297    grad(E)=104.320    E(BOND)=297.500    E(ANGL)=449.971    |
 | E(IMPR)=124.880    E(VDW )=18.019     E(CDIH)=27.424     E(NOE )=16.502     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1707.518        E(kin)=802.632       temperature=1000.999   |
 | Etotal =904.886    grad(E)=98.792     E(BOND)=316.053    E(ANGL)=413.410    |
 | E(IMPR)=117.474    E(VDW )=18.667     E(CDIH)=27.541     E(NOE )=11.741     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1728.575        E(kin)=778.285       temperature=970.634    |
 | Etotal =950.290    grad(E)=107.326    E(BOND)=349.243    E(ANGL)=422.765    |
 | E(IMPR)=118.687    E(VDW )=18.887     E(CDIH)=28.704     E(NOE )=12.005     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1700.222        E(kin)=850.265       temperature=1060.403   |
 | Etotal =849.957    grad(E)=98.451     E(BOND)=286.249    E(ANGL)=397.213    |
 | E(IMPR)=99.680     E(VDW )=18.484     E(CDIH)=28.185     E(NOE )=20.147     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1711.011        E(kin)=800.180       temperature=997.940    |
 | Etotal =910.831    grad(E)=102.249    E(BOND)=290.988    E(ANGL)=444.566    |
 | E(IMPR)=112.736    E(VDW )=20.217     E(CDIH)=24.076     E(NOE )=18.247     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1698.182        E(kin)=787.940       temperature=982.675    |
 | Etotal =910.242    grad(E)=99.390     E(BOND)=282.913    E(ANGL)=436.126    |
 | E(IMPR)=129.072    E(VDW )=19.864     E(CDIH)=27.015     E(NOE )=15.252     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1712.573        E(kin)=779.251       temperature=971.839    |
 | Etotal =933.322    grad(E)=101.528    E(BOND)=310.639    E(ANGL)=435.415    |
 | E(IMPR)=117.661    E(VDW )=20.281     E(CDIH)=26.838     E(NOE )=22.488     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1717.272        E(kin)=822.547       temperature=1025.835   |
 | Etotal =894.725    grad(E)=98.978     E(BOND)=329.215    E(ANGL)=402.398    |
 | E(IMPR)=96.774     E(VDW )=16.691     E(CDIH)=32.086     E(NOE )=17.560     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1701.400        E(kin)=800.326       temperature=998.123    |
 | Etotal =901.074    grad(E)=98.386     E(BOND)=273.375    E(ANGL)=447.515    |
 | E(IMPR)=120.946    E(VDW )=17.351     E(CDIH)=26.533     E(NOE )=15.353     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1687.814        E(kin)=796.900       temperature=993.849    |
 | Etotal =890.915    grad(E)=98.406     E(BOND)=321.292    E(ANGL)=411.706    |
 | E(IMPR)=95.279     E(VDW )=15.862     E(CDIH)=30.057     E(NOE )=16.718     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1707.830        E(kin)=786.681       temperature=981.106    |
 | Etotal =921.148    grad(E)=98.304     E(BOND)=324.603    E(ANGL)=405.620    |
 | E(IMPR)=117.119    E(VDW )=15.544     E(CDIH)=32.142     E(NOE )=26.120     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1720.751        E(kin)=811.493       temperature=1012.049   |
 | Etotal =909.257    grad(E)=103.203    E(BOND)=333.648    E(ANGL)=375.752    |
 | E(IMPR)=129.838    E(VDW )=14.461     E(CDIH)=28.894     E(NOE )=26.665     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1722.432        E(kin)=806.923       temperature=1006.350   |
 | Etotal =915.509    grad(E)=100.683    E(BOND)=302.240    E(ANGL)=442.199    |
 | E(IMPR)=100.262    E(VDW )=14.862     E(CDIH)=27.709     E(NOE )=28.237     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1718.960        E(kin)=793.694       temperature=989.851    |
 | Etotal =925.266    grad(E)=100.540    E(BOND)=302.952    E(ANGL)=435.768    |
 | E(IMPR)=112.196    E(VDW )=14.443     E(CDIH)=28.999     E(NOE )=30.908     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1713.773        E(kin)=784.653       temperature=978.576    |
 | Etotal =929.120    grad(E)=102.102    E(BOND)=286.644    E(ANGL)=460.845    |
 | E(IMPR)=119.804    E(VDW )=15.352     E(CDIH)=24.996     E(NOE )=21.479     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1696.133        E(kin)=792.313       temperature=988.129    |
 | Etotal =903.821    grad(E)=100.342    E(BOND)=301.848    E(ANGL)=405.787    |
 | E(IMPR)=131.103    E(VDW )=16.155     E(CDIH)=29.117     E(NOE )=19.810     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1713.595        E(kin)=798.345       temperature=995.652    |
 | Etotal =915.250    grad(E)=103.263    E(BOND)=281.378    E(ANGL)=434.268    |
 | E(IMPR)=137.447    E(VDW )=16.483     E(CDIH)=26.197     E(NOE )=19.477     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1692.589        E(kin)=824.908       temperature=1028.780   |
 | Etotal =867.681    grad(E)=94.657     E(BOND)=293.522    E(ANGL)=371.883    |
 | E(IMPR)=132.969    E(VDW )=17.668     E(CDIH)=26.003     E(NOE )=25.636     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1710.035        E(kin)=802.589       temperature=1000.944   |
 | Etotal =907.446    grad(E)=97.502     E(BOND)=287.648    E(ANGL)=427.742    |
 | E(IMPR)=126.814    E(VDW )=17.708     E(CDIH)=26.748     E(NOE )=20.786     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1699.250        E(kin)=804.320       temperature=1003.104   |
 | Etotal =894.930    grad(E)=96.532     E(BOND)=296.838    E(ANGL)=413.724    |
 | E(IMPR)=110.685    E(VDW )=17.853     E(CDIH)=31.032     E(NOE )=24.798     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1711.063        E(kin)=796.839       temperature=993.774    |
 | Etotal =914.224    grad(E)=98.203     E(BOND)=324.431    E(ANGL)=401.902    |
 | E(IMPR)=130.506    E(VDW )=17.268     E(CDIH)=23.971     E(NOE )=16.147     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1688.994        E(kin)=818.476       temperature=1020.758   |
 | Etotal =870.518    grad(E)=95.975     E(BOND)=277.817    E(ANGL)=424.697    |
 | E(IMPR)=101.047    E(VDW )=16.638     E(CDIH)=27.002     E(NOE )=23.317     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2847.623        E(kin)=787.177       temperature=981.723    |
 | Etotal =2060.446   grad(E)=120.429    E(BOND)=262.202    E(ANGL)=457.735    |
 | E(IMPR)=125.353    E(VDW )=11.362     E(CDIH)=1178.678   E(NOE )=25.117     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1550.615        E(kin)=783.807       temperature=977.521    |
 | Etotal =766.808    grad(E)=74.803     E(BOND)=197.821    E(ANGL)=320.035    |
 | E(IMPR)=116.424    E(VDW )=22.711     E(CDIH)=43.550     E(NOE )=66.266     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02897     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1558.792        E(kin)=783.807       temperature=977.521    |
 | Etotal =774.984    grad(E)=74.805     E(BOND)=197.821    E(ANGL)=320.035    |
 | E(IMPR)=116.424    E(VDW )=30.888     E(CDIH)=43.550     E(NOE )=66.266     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1479.854        E(kin)=717.910       temperature=895.337    |
 | Etotal =761.945    grad(E)=78.617     E(BOND)=183.347    E(ANGL)=363.330    |
 | E(IMPR)=79.449     E(VDW )=18.428     E(CDIH)=25.734     E(NOE )=91.657     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994819     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1486.247        E(kin)=717.910       temperature=895.337    |
 | Etotal =768.338    grad(E)=78.621     E(BOND)=183.347    E(ANGL)=363.330    |
 | E(IMPR)=79.449     E(VDW )=24.822     E(CDIH)=25.734     E(NOE )=91.657     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1460.751        E(kin)=715.152       temperature=891.898    |
 | Etotal =745.599    grad(E)=75.420     E(BOND)=193.831    E(ANGL)=336.641    |
 | E(IMPR)=86.308     E(VDW )=32.649     E(CDIH)=49.295     E(NOE )=46.876     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04929     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1472.340        E(kin)=715.152       temperature=891.898    |
 | Etotal =757.188    grad(E)=75.428     E(BOND)=193.831    E(ANGL)=336.641    |
 | E(IMPR)=86.308     E(VDW )=44.238     E(CDIH)=49.295     E(NOE )=46.876     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1392.497        E(kin)=646.350       temperature=806.092    |
 | Etotal =746.147    grad(E)=76.867     E(BOND)=197.809    E(ANGL)=324.948    |
 | E(IMPR)=79.707     E(VDW )=34.144     E(CDIH)=49.628     E(NOE )=59.911     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00761     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1404.576        E(kin)=646.350       temperature=806.092    |
 | Etotal =758.226    grad(E)=76.869     E(BOND)=197.809    E(ANGL)=324.948    |
 | E(IMPR)=79.707     E(VDW )=46.223     E(CDIH)=49.628     E(NOE )=59.911     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1263.391        E(kin)=619.267       temperature=772.316    |
 | Etotal =644.124    grad(E)=69.629     E(BOND)=206.960    E(ANGL)=267.407    |
 | E(IMPR)=71.429     E(VDW )=25.150     E(CDIH)=20.512     E(NOE )=52.666     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02975     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1271.421        E(kin)=619.267       temperature=772.316    |
 | Etotal =652.153    grad(E)=69.632     E(BOND)=206.960    E(ANGL)=267.407    |
 | E(IMPR)=71.429     E(VDW )=33.179     E(CDIH)=20.512     E(NOE )=52.666     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1226.375        E(kin)=552.542       temperature=689.099    |
 | Etotal =673.834    grad(E)=71.913     E(BOND)=193.368    E(ANGL)=284.462    |
 | E(IMPR)=62.962     E(VDW )=19.591     E(CDIH)=50.380     E(NOE )=63.070     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.984428     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1231.866        E(kin)=552.542       temperature=689.099    |
 | Etotal =679.324    grad(E)=71.912     E(BOND)=193.368    E(ANGL)=284.462    |
 | E(IMPR)=62.962     E(VDW )=25.082     E(CDIH)=50.380     E(NOE )=63.070     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1124.776        E(kin)=529.879       temperature=660.836    |
 | Etotal =594.897    grad(E)=69.201     E(BOND)=183.569    E(ANGL)=244.540    |
 | E(IMPR)=70.089     E(VDW )=15.221     E(CDIH)=23.024     E(NOE )=58.454     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01667     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1128.418        E(kin)=529.879       temperature=660.836    |
 | Etotal =598.540    grad(E)=69.206     E(BOND)=183.569    E(ANGL)=244.540    |
 | E(IMPR)=70.089     E(VDW )=18.864     E(CDIH)=23.024     E(NOE )=58.454     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1052.965        E(kin)=463.157       temperature=577.623    |
 | Etotal =589.808    grad(E)=71.285     E(BOND)=154.365    E(ANGL)=282.791    |
 | E(IMPR)=62.175     E(VDW )=25.381     E(CDIH)=8.133      E(NOE )=56.962     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.962706     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1059.576        E(kin)=463.157       temperature=577.623    |
 | Etotal =596.419    grad(E)=71.292     E(BOND)=154.365    E(ANGL)=282.791    |
 | E(IMPR)=62.175     E(VDW )=31.992     E(CDIH)=8.133      E(NOE )=56.962     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=973.218         E(kin)=457.065       temperature=570.026    |
 | Etotal =516.153    grad(E)=63.043     E(BOND)=151.230    E(ANGL)=204.439    |
 | E(IMPR)=41.161     E(VDW )=30.139     E(CDIH)=22.020     E(NOE )=67.164     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03641     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=980.678         E(kin)=457.065       temperature=570.026    |
 | Etotal =523.613    grad(E)=63.064     E(BOND)=151.230    E(ANGL)=204.439    |
 | E(IMPR)=41.161     E(VDW )=37.599     E(CDIH)=22.020     E(NOE )=67.164     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=914.911         E(kin)=405.056       temperature=505.163    |
 | Etotal =509.855    grad(E)=64.387     E(BOND)=142.618    E(ANGL)=202.769    |
 | E(IMPR)=56.514     E(VDW )=35.012     E(CDIH)=7.375      E(NOE )=65.567     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01033     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=923.625         E(kin)=405.056       temperature=505.163    |
 | Etotal =518.570    grad(E)=64.421     E(BOND)=142.618    E(ANGL)=202.769    |
 | E(IMPR)=56.514     E(VDW )=43.727     E(CDIH)=7.375      E(NOE )=65.567     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=832.588         E(kin)=368.405       temperature=459.455    |
 | Etotal =464.183    grad(E)=61.200     E(BOND)=110.540    E(ANGL)=198.129    |
 | E(IMPR)=54.186     E(VDW )=29.231     E(CDIH)=11.290     E(NOE )=60.807     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02101     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=838.493         E(kin)=368.405       temperature=459.455    |
 | Etotal =470.088    grad(E)=61.213     E(BOND)=110.540    E(ANGL)=198.129    |
 | E(IMPR)=54.186     E(VDW )=35.136     E(CDIH)=11.290     E(NOE )=60.807     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=749.962         E(kin)=319.613       temperature=398.604    |
 | Etotal =430.349    grad(E)=55.906     E(BOND)=117.687    E(ANGL)=161.979    |
 | E(IMPR)=35.936     E(VDW )=31.744     E(CDIH)=9.139      E(NOE )=73.864     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996509     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=755.411         E(kin)=319.613       temperature=398.604    |
 | Etotal =435.798    grad(E)=55.932     E(BOND)=117.687    E(ANGL)=161.979    |
 | E(IMPR)=35.936     E(VDW )=37.193     E(CDIH)=9.139      E(NOE )=73.864     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=675.274         E(kin)=289.547       temperature=361.107    |
 | Etotal =385.727    grad(E)=53.948     E(BOND)=104.759    E(ANGL)=145.736    |
 | E(IMPR)=36.982     E(VDW )=22.332     E(CDIH)=16.369     E(NOE )=59.548     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03174     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=678.307         E(kin)=289.547       temperature=361.107    |
 | Etotal =388.759    grad(E)=53.986     E(BOND)=104.759    E(ANGL)=145.736    |
 | E(IMPR)=36.982     E(VDW )=25.364     E(CDIH)=16.369     E(NOE )=59.548     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=583.813         E(kin)=234.548       temperature=292.515    |
 | Etotal =349.265    grad(E)=52.668     E(BOND)=91.191     E(ANGL)=131.208    |
 | E(IMPR)=25.619     E(VDW )=25.305     E(CDIH)=17.987     E(NOE )=57.956     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975051     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=586.697         E(kin)=234.548       temperature=292.515    |
 | Etotal =352.149    grad(E)=52.693     E(BOND)=91.191     E(ANGL)=131.208    |
 | E(IMPR)=25.619     E(VDW )=28.189     E(CDIH)=17.987     E(NOE )=57.956     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=506.150         E(kin)=197.626       temperature=246.468    |
 | Etotal =308.524    grad(E)=48.655     E(BOND)=63.070     E(ANGL)=128.735    |
 | E(IMPR)=29.661     E(VDW )=21.089     E(CDIH)=8.802      E(NOE )=57.166     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.985871     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=507.487         E(kin)=197.626       temperature=246.468    |
 | Etotal =309.862    grad(E)=48.686     E(BOND)=63.070     E(ANGL)=128.735    |
 | E(IMPR)=29.661     E(VDW )=22.427     E(CDIH)=8.802      E(NOE )=57.166     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=430.473         E(kin)=155.289       temperature=193.668    |
 | Etotal =275.183    grad(E)=46.604     E(BOND)=67.986     E(ANGL)=98.347     |
 | E(IMPR)=22.672     E(VDW )=10.264     E(CDIH)=19.118     E(NOE )=56.795     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968341     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=429.454         E(kin)=155.289       temperature=193.668    |
 | Etotal =274.165    grad(E)=46.566     E(BOND)=67.986     E(ANGL)=98.347     |
 | E(IMPR)=22.672     E(VDW )=9.246      E(CDIH)=19.118     E(NOE )=56.795     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=341.834         E(kin)=121.316       temperature=151.299    |
 | Etotal =220.518    grad(E)=38.124     E(BOND)=45.522     E(ANGL)=81.522     |
 | E(IMPR)=19.424     E(VDW )=5.955      E(CDIH)=12.934     E(NOE )=55.161     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00866     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=340.962         E(kin)=121.316       temperature=151.299    |
 | Etotal =219.646    grad(E)=38.150     E(BOND)=45.522     E(ANGL)=81.522     |
 | E(IMPR)=19.424     E(VDW )=5.082      E(CDIH)=12.934     E(NOE )=55.161     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=260.075         E(kin)=77.108        temperature=96.165     |
 | Etotal =182.967    grad(E)=32.889     E(BOND)=32.323     E(ANGL)=59.654     |
 | E(IMPR)=16.096     E(VDW )=4.546      E(CDIH)=12.441     E(NOE )=57.908     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.961652     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =135.939    grad(E)=3.489      E(BOND)=5.766      E(ANGL)=24.835     |
 | E(IMPR)=4.018      E(VDW )=31.687     E(CDIH)=12.595     E(NOE )=57.037     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =130.547    grad(E)=3.073      E(BOND)=5.411      E(ANGL)=23.211     |
 | E(IMPR)=3.529      E(VDW )=29.089     E(CDIH)=12.943     E(NOE )=56.364     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =128.154    grad(E)=1.339      E(BOND)=5.508      E(ANGL)=22.555     |
 | E(IMPR)=2.839      E(VDW )=28.107     E(CDIH)=12.797     E(NOE )=56.348     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.788    grad(E)=1.909      E(BOND)=5.277      E(ANGL)=21.953     |
 | E(IMPR)=2.985      E(VDW )=26.161     E(CDIH)=11.766     E(NOE )=57.646     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =123.986    grad(E)=1.561      E(BOND)=4.886      E(ANGL)=21.197     |
 | E(IMPR)=2.837      E(VDW )=25.459     E(CDIH)=11.292     E(NOE )=58.316     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.561    grad(E)=1.055      E(BOND)=4.528      E(ANGL)=21.028     |
 | E(IMPR)=2.755      E(VDW )=24.547     E(CDIH)=11.457     E(NOE )=58.246     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.343    grad(E)=1.303      E(BOND)=3.874      E(ANGL)=20.631     |
 | E(IMPR)=2.732      E(VDW )=23.478     E(CDIH)=11.736     E(NOE )=58.892     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.726    grad(E)=1.479      E(BOND)=4.232      E(ANGL)=20.593     |
 | E(IMPR)=2.977      E(VDW )=21.637     E(CDIH)=11.656     E(NOE )=58.630     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.739    grad(E)=0.975      E(BOND)=4.218      E(ANGL)=20.608     |
 | E(IMPR)=2.934      E(VDW )=21.271     E(CDIH)=11.683     E(NOE )=58.025     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.944    grad(E)=0.784      E(BOND)=4.299      E(ANGL)=19.910     |
 | E(IMPR)=2.923      E(VDW )=21.044     E(CDIH)=11.863     E(NOE )=57.905     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.506    grad(E)=0.922      E(BOND)=4.077      E(ANGL)=19.981     |
 | E(IMPR)=2.878      E(VDW )=20.642     E(CDIH)=12.095     E(NOE )=57.833     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.018    grad(E)=0.733      E(BOND)=4.072      E(ANGL)=20.435     |
 | E(IMPR)=2.895      E(VDW )=20.038     E(CDIH)=12.220     E(NOE )=57.357     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.544    grad(E)=0.706      E(BOND)=4.165      E(ANGL)=20.582     |
 | E(IMPR)=2.931      E(VDW )=19.813     E(CDIH)=12.340     E(NOE )=56.713     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.203    grad(E)=0.574      E(BOND)=3.978      E(ANGL)=20.533     |
 | E(IMPR)=2.903      E(VDW )=19.744     E(CDIH)=12.535     E(NOE )=56.510     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.946    grad(E)=0.535      E(BOND)=3.924      E(ANGL)=20.324     |
 | E(IMPR)=2.886      E(VDW )=19.835     E(CDIH)=12.717     E(NOE )=56.260     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.734    grad(E)=0.381      E(BOND)=3.940      E(ANGL)=20.206     |
 | E(IMPR)=2.892      E(VDW )=19.889     E(CDIH)=12.638     E(NOE )=56.168     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.502    grad(E)=0.610      E(BOND)=4.055      E(ANGL)=20.225     |
 | E(IMPR)=2.862      E(VDW )=19.445     E(CDIH)=12.417     E(NOE )=56.497     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.137    grad(E)=0.727      E(BOND)=4.074      E(ANGL)=20.017     |
 | E(IMPR)=2.896      E(VDW )=19.371     E(CDIH)=12.449     E(NOE )=56.331     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.872    grad(E)=0.521      E(BOND)=3.950      E(ANGL)=20.037     |
 | E(IMPR)=2.826      E(VDW )=19.406     E(CDIH)=12.461     E(NOE )=56.192     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.656    grad(E)=0.466      E(BOND)=3.953      E(ANGL)=19.905     |
 | E(IMPR)=2.853      E(VDW )=19.369     E(CDIH)=12.415     E(NOE )=56.161     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.347    grad(E)=0.608      E(BOND)=3.996      E(ANGL)=20.026     |
 | E(IMPR)=2.839      E(VDW )=18.727     E(CDIH)=12.287     E(NOE )=56.471     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.116    grad(E)=0.542      E(BOND)=3.913      E(ANGL)=20.267     |
 | E(IMPR)=2.900      E(VDW )=18.620     E(CDIH)=12.144     E(NOE )=56.273     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.922    grad(E)=0.442      E(BOND)=3.839      E(ANGL)=20.134     |
 | E(IMPR)=2.912      E(VDW )=18.521     E(CDIH)=12.260     E(NOE )=56.255     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.719    grad(E)=0.341      E(BOND)=3.794      E(ANGL)=20.123     |
 | E(IMPR)=2.942      E(VDW )=18.330     E(CDIH)=12.418     E(NOE )=56.112     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.537    grad(E)=0.422      E(BOND)=3.756      E(ANGL)=19.985     |
 | E(IMPR)=2.938      E(VDW )=18.363     E(CDIH)=12.398     E(NOE )=56.096     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.377    grad(E)=0.332      E(BOND)=3.897      E(ANGL)=20.007     |
 | E(IMPR)=2.958      E(VDW )=18.123     E(CDIH)=12.431     E(NOE )=55.962     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.204    grad(E)=0.596      E(BOND)=3.814      E(ANGL)=19.812     |
 | E(IMPR)=2.978      E(VDW )=18.332     E(CDIH)=12.565     E(NOE )=55.703     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.000    grad(E)=0.480      E(BOND)=3.875      E(ANGL)=19.759     |
 | E(IMPR)=2.867      E(VDW )=18.398     E(CDIH)=12.541     E(NOE )=55.561     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0001 -----------------------
 | Etotal =112.814    grad(E)=0.433      E(BOND)=3.816      E(ANGL)=19.847     |
 | E(IMPR)=2.929      E(VDW )=18.311     E(CDIH)=12.500     E(NOE )=55.410     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.695    grad(E)=0.253      E(BOND)=3.852      E(ANGL)=19.917     |
 | E(IMPR)=2.831      E(VDW )=18.161     E(CDIH)=12.444     E(NOE )=55.490     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.546    grad(E)=0.411      E(BOND)=3.845      E(ANGL)=19.850     |
 | E(IMPR)=2.858      E(VDW )=18.068     E(CDIH)=12.445     E(NOE )=55.482     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.415    grad(E)=0.375      E(BOND)=3.786      E(ANGL)=19.655     |
 | E(IMPR)=2.911      E(VDW )=18.026     E(CDIH)=12.516     E(NOE )=55.521     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.264    grad(E)=0.435      E(BOND)=3.796      E(ANGL)=19.755     |
 | E(IMPR)=2.897      E(VDW )=17.985     E(CDIH)=12.353     E(NOE )=55.478     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.086    grad(E)=0.419      E(BOND)=3.676      E(ANGL)=19.863     |
 | E(IMPR)=2.930      E(VDW )=17.753     E(CDIH)=12.212     E(NOE )=55.652     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.919    grad(E)=0.476      E(BOND)=3.679      E(ANGL)=20.140     |
 | E(IMPR)=2.935      E(VDW )=17.345     E(CDIH)=12.077     E(NOE )=55.743     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.732    grad(E)=0.443      E(BOND)=3.688      E(ANGL)=20.054     |
 | E(IMPR)=2.897      E(VDW )=17.151     E(CDIH)=12.093     E(NOE )=55.849     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.605    grad(E)=0.367      E(BOND)=3.759      E(ANGL)=19.985     |
 | E(IMPR)=2.939      E(VDW )=17.086     E(CDIH)=12.072     E(NOE )=55.763     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.434    grad(E)=0.448      E(BOND)=3.820      E(ANGL)=19.753     |
 | E(IMPR)=3.036      E(VDW )=16.989     E(CDIH)=12.081     E(NOE )=55.755     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.293    grad(E)=0.336      E(BOND)=3.825      E(ANGL)=19.617     |
 | E(IMPR)=3.044      E(VDW )=17.006     E(CDIH)=12.200     E(NOE )=55.601     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.194    grad(E)=0.452      E(BOND)=3.784      E(ANGL)=19.512     |
 | E(IMPR)=3.029      E(VDW )=16.830     E(CDIH)=12.321     E(NOE )=55.717     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.068 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.068  E(NOE)=  40.916

 NOEPRI: RMS diff. =   0.082,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.082,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.823401E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.219  Energy=    0.014 C=    1.000 Equil=  -70.065 Delta=   -6.846
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.976  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.786
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.903
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.90288     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.372999E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.508
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.508218     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.373
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.372938     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_68.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_68.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    69.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.185560638E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.23961     -0.00741     -0.26013
         ang. mom. [amu A/ps]  :  -1611.24189 107824.97242  13343.55104
         kin. ener. [Kcal/mol] :      4.02263
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1519.276        E(kin)=739.748       temperature=922.573    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1967.642        E(kin)=811.099       temperature=1011.558   |
 | Etotal =1156.543   grad(E)=60.061     E(BOND)=243.612    E(ANGL)=374.232    |
 | E(IMPR)=85.333     E(VDW )=10.593     E(CDIH)=163.983    E(NOE )=278.789    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1857.688        E(kin)=829.789       temperature=1034.867   |
 | Etotal =1027.899   grad(E)=54.317     E(BOND)=204.406    E(ANGL)=325.058    |
 | E(IMPR)=101.038    E(VDW )=12.962     E(CDIH)=117.710    E(NOE )=266.725    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1799.498        E(kin)=851.645       temperature=1062.125   |
 | Etotal =947.853    grad(E)=57.276     E(BOND)=197.709    E(ANGL)=362.854    |
 | E(IMPR)=83.606     E(VDW )=16.240     E(CDIH)=80.585     E(NOE )=206.859    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1785.861        E(kin)=773.490       temperature=964.654    |
 | Etotal =1012.371   grad(E)=58.733     E(BOND)=205.860    E(ANGL)=402.332    |
 | E(IMPR)=79.519     E(VDW )=20.048     E(CDIH)=83.938     E(NOE )=220.675    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1826.244        E(kin)=815.051       temperature=1016.486   |
 | Etotal =1011.194   grad(E)=56.541     E(BOND)=198.262    E(ANGL)=430.882    |
 | E(IMPR)=85.350     E(VDW )=21.825     E(CDIH)=79.938     E(NOE )=194.938    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1751.620        E(kin)=780.098       temperature=972.895    |
 | Etotal =971.522    grad(E)=60.006     E(BOND)=226.858    E(ANGL)=389.463    |
 | E(IMPR)=70.165     E(VDW )=24.515     E(CDIH)=60.403     E(NOE )=200.117    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1698.445        E(kin)=793.063       temperature=989.064    |
 | Etotal =905.382    grad(E)=53.669     E(BOND)=175.465    E(ANGL)=389.917    |
 | E(IMPR)=82.937     E(VDW )=25.935     E(CDIH)=64.205     E(NOE )=166.923    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1743.596        E(kin)=781.524       temperature=974.673    |
 | Etotal =962.072    grad(E)=58.325     E(BOND)=212.965    E(ANGL)=363.273    |
 | E(IMPR)=101.845    E(VDW )=26.510     E(CDIH)=86.536     E(NOE )=170.945    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1768.511        E(kin)=800.021       temperature=997.742    |
 | Etotal =968.490    grad(E)=56.995     E(BOND)=206.289    E(ANGL)=417.048    |
 | E(IMPR)=75.929     E(VDW )=28.493     E(CDIH)=96.458     E(NOE )=144.273    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1747.282        E(kin)=791.057       temperature=986.562    |
 | Etotal =956.226    grad(E)=57.883     E(BOND)=239.705    E(ANGL)=371.547    |
 | E(IMPR)=81.884     E(VDW )=26.405     E(CDIH)=78.310     E(NOE )=158.374    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1729.981        E(kin)=791.054       temperature=986.559    |
 | Etotal =938.927    grad(E)=54.720     E(BOND)=213.483    E(ANGL)=382.458    |
 | E(IMPR)=91.480     E(VDW )=25.626     E(CDIH)=70.063     E(NOE )=155.816    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1716.582        E(kin)=811.020       temperature=1011.460   |
 | Etotal =905.562    grad(E)=57.828     E(BOND)=239.997    E(ANGL)=339.154    |
 | E(IMPR)=85.294     E(VDW )=29.337     E(CDIH)=88.363     E(NOE )=123.417    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1714.974        E(kin)=772.524       temperature=963.449    |
 | Etotal =942.450    grad(E)=59.614     E(BOND)=243.330    E(ANGL)=379.939    |
 | E(IMPR)=73.143     E(VDW )=32.072     E(CDIH)=77.499     E(NOE )=136.466    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1605.435        E(kin)=822.987       temperature=1026.384   |
 | Etotal =782.448    grad(E)=53.144     E(BOND)=175.355    E(ANGL)=370.243    |
 | E(IMPR)=96.973     E(VDW )=30.370     E(CDIH)=47.964     E(NOE )=61.543     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1629.449        E(kin)=796.457       temperature=993.297    |
 | Etotal =832.993    grad(E)=55.356     E(BOND)=192.629    E(ANGL)=402.673    |
 | E(IMPR)=73.634     E(VDW )=27.728     E(CDIH)=79.628     E(NOE )=56.701     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1592.423        E(kin)=806.027       temperature=1005.233   |
 | Etotal =786.396    grad(E)=55.871     E(BOND)=203.632    E(ANGL)=370.783    |
 | E(IMPR)=72.482     E(VDW )=24.614     E(CDIH)=57.965     E(NOE )=56.920     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1568.891        E(kin)=840.533       temperature=1048.267   |
 | Etotal =728.358    grad(E)=57.203     E(BOND)=205.254    E(ANGL)=305.930    |
 | E(IMPR)=77.908     E(VDW )=20.766     E(CDIH)=63.980     E(NOE )=54.520     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1559.167        E(kin)=786.349       temperature=980.691    |
 | Etotal =772.818    grad(E)=57.024     E(BOND)=195.634    E(ANGL)=359.025    |
 | E(IMPR)=90.936     E(VDW )=22.328     E(CDIH)=53.592     E(NOE )=51.302     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1558.324        E(kin)=792.181       temperature=987.965    |
 | Etotal =766.142    grad(E)=57.802     E(BOND)=206.924    E(ANGL)=370.996    |
 | E(IMPR)=71.113     E(VDW )=23.742     E(CDIH)=41.199     E(NOE )=52.169     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1590.863        E(kin)=866.169       temperature=1080.239   |
 | Etotal =724.694    grad(E)=55.798     E(BOND)=208.751    E(ANGL)=333.873    |
 | E(IMPR)=58.805     E(VDW )=23.413     E(CDIH)=46.902     E(NOE )=52.949     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1561.294        E(kin)=818.750       temperature=1021.100   |
 | Etotal =742.544    grad(E)=57.716     E(BOND)=198.563    E(ANGL)=349.185    |
 | E(IMPR)=92.472     E(VDW )=23.203     E(CDIH)=58.422     E(NOE )=20.698     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1535.419        E(kin)=749.450       temperature=934.673    |
 | Etotal =785.969    grad(E)=56.419     E(BOND)=205.603    E(ANGL)=375.264    |
 | E(IMPR)=106.573    E(VDW )=24.011     E(CDIH)=58.095     E(NOE )=16.424     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1609.638        E(kin)=793.371       temperature=989.449    |
 | Etotal =816.267    grad(E)=60.583     E(BOND)=225.668    E(ANGL)=358.621    |
 | E(IMPR)=107.963    E(VDW )=23.791     E(CDIH)=67.206     E(NOE )=33.018     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1551.265        E(kin)=791.455       temperature=987.058    |
 | Etotal =759.811    grad(E)=57.772     E(BOND)=220.517    E(ANGL)=337.127    |
 | E(IMPR)=77.912     E(VDW )=22.958     E(CDIH)=71.663     E(NOE )=29.634     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1554.203        E(kin)=784.378       temperature=978.233    |
 | Etotal =769.825    grad(E)=59.080     E(BOND)=238.900    E(ANGL)=350.487    |
 | E(IMPR)=71.841     E(VDW )=23.643     E(CDIH)=66.307     E(NOE )=18.645     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1561.273        E(kin)=819.890       temperature=1022.522   |
 | Etotal =741.383    grad(E)=58.323     E(BOND)=188.814    E(ANGL)=390.275    |
 | E(IMPR)=63.563     E(VDW )=27.069     E(CDIH)=44.786     E(NOE )=26.877     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1557.361        E(kin)=802.455       temperature=1000.777   |
 | Etotal =754.907    grad(E)=57.794     E(BOND)=212.315    E(ANGL)=378.155    |
 | E(IMPR)=72.722     E(VDW )=26.094     E(CDIH)=45.415     E(NOE )=20.205     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1534.568        E(kin)=791.839       temperature=987.538    |
 | Etotal =742.729    grad(E)=57.923     E(BOND)=212.861    E(ANGL)=356.934    |
 | E(IMPR)=70.605     E(VDW )=24.538     E(CDIH)=39.841     E(NOE )=37.950     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1574.468        E(kin)=804.197       temperature=1002.950   |
 | Etotal =770.271    grad(E)=59.433     E(BOND)=251.259    E(ANGL)=335.146    |
 | E(IMPR)=94.363     E(VDW )=22.781     E(CDIH)=46.503     E(NOE )=20.217     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1591.275        E(kin)=764.061       temperature=952.894    |
 | Etotal =827.214    grad(E)=59.126     E(BOND)=201.029    E(ANGL)=421.431    |
 | E(IMPR)=97.984     E(VDW )=26.078     E(CDIH)=68.164     E(NOE )=12.528     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1647.040        E(kin)=814.419       temperature=1015.699   |
 | Etotal =832.621    grad(E)=57.216     E(BOND)=210.796    E(ANGL)=380.578    |
 | E(IMPR)=110.601    E(VDW )=30.834     E(CDIH)=71.171     E(NOE )=28.641     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1666.583        E(kin)=786.447       temperature=980.813    |
 | Etotal =880.136    grad(E)=59.485     E(BOND)=213.589    E(ANGL)=401.512    |
 | E(IMPR)=122.407    E(VDW )=28.853     E(CDIH)=70.511     E(NOE )=43.265     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1646.559        E(kin)=777.060       temperature=969.107    |
 | Etotal =869.499    grad(E)=59.169     E(BOND)=247.577    E(ANGL)=401.261    |
 | E(IMPR)=79.337     E(VDW )=24.374     E(CDIH)=83.252     E(NOE )=33.697     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1615.974        E(kin)=809.676       temperature=1009.784   |
 | Etotal =806.298    grad(E)=61.660     E(BOND)=222.103    E(ANGL)=391.432    |
 | E(IMPR)=83.849     E(VDW )=23.833     E(CDIH)=56.299     E(NOE )=28.781     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1584.650        E(kin)=833.606       temperature=1039.628   |
 | Etotal =751.043    grad(E)=53.068     E(BOND)=195.834    E(ANGL)=362.332    |
 | E(IMPR)=87.177     E(VDW )=24.631     E(CDIH)=58.427     E(NOE )=22.643     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1566.478        E(kin)=797.496       temperature=994.592    |
 | Etotal =768.982    grad(E)=56.811     E(BOND)=217.460    E(ANGL)=370.987    |
 | E(IMPR)=77.051     E(VDW )=26.488     E(CDIH)=56.955     E(NOE )=20.041     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1565.419        E(kin)=832.028       temperature=1037.659   |
 | Etotal =733.391    grad(E)=56.776     E(BOND)=211.229    E(ANGL)=335.089    |
 | E(IMPR)=58.853     E(VDW )=28.471     E(CDIH)=72.886     E(NOE )=26.863     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1609.679        E(kin)=800.133       temperature=997.882    |
 | Etotal =809.545    grad(E)=58.114     E(BOND)=229.774    E(ANGL)=370.613    |
 | E(IMPR)=77.259     E(VDW )=28.850     E(CDIH)=60.607     E(NOE )=42.443     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1579.975        E(kin)=813.851       temperature=1014.990   |
 | Etotal =766.124    grad(E)=57.403     E(BOND)=206.113    E(ANGL)=362.037    |
 | E(IMPR)=84.135     E(VDW )=30.067     E(CDIH)=57.296     E(NOE )=26.477     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1591.345        E(kin)=777.924       temperature=970.184    |
 | Etotal =813.421    grad(E)=58.809     E(BOND)=237.670    E(ANGL)=358.924    |
 | E(IMPR)=95.980     E(VDW )=35.128     E(CDIH)=61.478     E(NOE )=24.242     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1578.258        E(kin)=788.840       temperature=983.798    |
 | Etotal =789.417    grad(E)=59.408     E(BOND)=185.838    E(ANGL)=415.299    |
 | E(IMPR)=86.721     E(VDW )=34.466     E(CDIH)=50.280     E(NOE )=16.813     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1616.519        E(kin)=805.498       temperature=1004.573   |
 | Etotal =811.020    grad(E)=59.336     E(BOND)=225.544    E(ANGL)=393.382    |
 | E(IMPR)=88.652     E(VDW )=33.720     E(CDIH)=49.057     E(NOE )=20.664     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1573.073        E(kin)=842.226       temperature=1050.377   |
 | Etotal =730.847    grad(E)=58.585     E(BOND)=205.403    E(ANGL)=348.306    |
 | E(IMPR)=79.287     E(VDW )=35.465     E(CDIH)=43.582     E(NOE )=18.804     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1568.430        E(kin)=777.172       temperature=969.246    |
 | Etotal =791.259    grad(E)=59.006     E(BOND)=228.638    E(ANGL)=392.863    |
 | E(IMPR)=70.173     E(VDW )=36.793     E(CDIH)=43.218     E(NOE )=19.573     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1556.830        E(kin)=773.180       temperature=964.267    |
 | Etotal =783.650    grad(E)=58.730     E(BOND)=231.965    E(ANGL)=365.531    |
 | E(IMPR)=77.392     E(VDW )=37.356     E(CDIH)=53.503     E(NOE )=17.903     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1580.050        E(kin)=833.139       temperature=1039.045   |
 | Etotal =746.911    grad(E)=59.459     E(BOND)=211.328    E(ANGL)=338.068    |
 | E(IMPR)=76.565     E(VDW )=33.450     E(CDIH)=55.988     E(NOE )=31.511     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1604.205        E(kin)=793.840       temperature=990.033    |
 | Etotal =810.365    grad(E)=58.735     E(BOND)=240.550    E(ANGL)=374.613    |
 | E(IMPR)=83.275     E(VDW )=30.632     E(CDIH)=48.087     E(NOE )=33.206     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1606.562        E(kin)=771.323       temperature=961.951    |
 | Etotal =835.239    grad(E)=61.691     E(BOND)=261.418    E(ANGL)=374.480    |
 | E(IMPR)=80.009     E(VDW )=26.642     E(CDIH)=44.226     E(NOE )=48.465     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1612.479        E(kin)=824.796       temperature=1028.640   |
 | Etotal =787.683    grad(E)=60.625     E(BOND)=248.269    E(ANGL)=361.908    |
 | E(IMPR)=73.484     E(VDW )=26.030     E(CDIH)=50.139     E(NOE )=27.853     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1603.061        E(kin)=804.385       temperature=1003.185   |
 | Etotal =798.675    grad(E)=64.098     E(BOND)=249.777    E(ANGL)=370.307    |
 | E(IMPR)=67.061     E(VDW )=23.973     E(CDIH)=49.388     E(NOE )=38.169     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1585.509        E(kin)=817.800       temperature=1019.915   |
 | Etotal =767.709    grad(E)=59.226     E(BOND)=212.277    E(ANGL)=388.068    |
 | E(IMPR)=73.955     E(VDW )=23.938     E(CDIH)=52.025     E(NOE )=17.446     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1587.854        E(kin)=797.935       temperature=995.140    |
 | Etotal =789.919    grad(E)=59.104     E(BOND)=212.689    E(ANGL)=397.449    |
 | E(IMPR)=68.694     E(VDW )=22.061     E(CDIH)=57.613     E(NOE )=31.414     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1606.840        E(kin)=841.033       temperature=1048.890   |
 | Etotal =765.806    grad(E)=57.976     E(BOND)=202.902    E(ANGL)=342.341    |
 | E(IMPR)=101.628    E(VDW )=21.077     E(CDIH)=56.717     E(NOE )=41.141     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1582.153        E(kin)=831.626       temperature=1037.158   |
 | Etotal =750.527    grad(E)=59.454     E(BOND)=215.068    E(ANGL)=355.428    |
 | E(IMPR)=75.195     E(VDW )=21.855     E(CDIH)=56.677     E(NOE )=26.304     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1578.554        E(kin)=790.001       temperature=985.246    |
 | Etotal =788.553    grad(E)=60.007     E(BOND)=250.669    E(ANGL)=369.975    |
 | E(IMPR)=78.442     E(VDW )=25.744     E(CDIH)=53.715     E(NOE )=10.008     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1598.224        E(kin)=801.969       temperature=1000.171   |
 | Etotal =796.255    grad(E)=59.600     E(BOND)=247.900    E(ANGL)=349.598    |
 | E(IMPR)=89.500     E(VDW )=30.839     E(CDIH)=50.482     E(NOE )=27.937     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1619.121        E(kin)=761.880       temperature=950.175    |
 | Etotal =857.241    grad(E)=62.611     E(BOND)=249.929    E(ANGL)=407.460    |
 | E(IMPR)=83.054     E(VDW )=32.673     E(CDIH)=59.949     E(NOE )=24.176     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1582.006        E(kin)=851.036       temperature=1061.366   |
 | Etotal =730.970    grad(E)=56.533     E(BOND)=225.579    E(ANGL)=326.237    |
 | E(IMPR)=60.276     E(VDW )=29.183     E(CDIH)=52.072     E(NOE )=37.624     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1575.813        E(kin)=809.372       temperature=1009.404   |
 | Etotal =766.440    grad(E)=57.875     E(BOND)=208.497    E(ANGL)=390.982    |
 | E(IMPR)=76.234     E(VDW )=23.420     E(CDIH)=46.396     E(NOE )=20.910     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1540.291        E(kin)=843.089       temperature=1051.454   |
 | Etotal =697.203    grad(E)=58.050     E(BOND)=204.491    E(ANGL)=340.922    |
 | E(IMPR)=61.182     E(VDW )=21.724     E(CDIH)=44.631     E(NOE )=24.252     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1562.996        E(kin)=806.489       temperature=1005.809   |
 | Etotal =756.507    grad(E)=58.621     E(BOND)=235.414    E(ANGL)=328.564    |
 | E(IMPR)=77.691     E(VDW )=23.113     E(CDIH)=52.692     E(NOE )=39.033     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1587.161        E(kin)=823.794       temperature=1027.390   |
 | Etotal =763.367    grad(E)=56.705     E(BOND)=199.052    E(ANGL)=358.144    |
 | E(IMPR)=94.923     E(VDW )=24.798     E(CDIH)=50.494     E(NOE )=35.957     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1596.695        E(kin)=772.190       temperature=963.032    |
 | Etotal =824.505    grad(E)=59.612     E(BOND)=228.933    E(ANGL)=403.100    |
 | E(IMPR)=91.324     E(VDW )=28.212     E(CDIH)=36.305     E(NOE )=36.632     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1599.820        E(kin)=806.089       temperature=1005.310   |
 | Etotal =793.730    grad(E)=57.881     E(BOND)=209.903    E(ANGL)=410.133    |
 | E(IMPR)=95.251     E(VDW )=31.426     E(CDIH)=34.846     E(NOE )=12.171     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1601.716        E(kin)=766.297       temperature=955.683    |
 | Etotal =835.420    grad(E)=60.786     E(BOND)=235.221    E(ANGL)=394.619    |
 | E(IMPR)=106.779    E(VDW )=34.694     E(CDIH)=32.403     E(NOE )=31.705     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1642.838        E(kin)=772.715       temperature=963.688    |
 | Etotal =870.123    grad(E)=59.387     E(BOND)=213.508    E(ANGL)=439.664    |
 | E(IMPR)=108.519    E(VDW )=36.646     E(CDIH)=39.929     E(NOE )=31.858     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1629.686        E(kin)=762.263       temperature=950.653    |
 | Etotal =867.423    grad(E)=63.910     E(BOND)=259.109    E(ANGL)=400.665    |
 | E(IMPR)=109.390    E(VDW )=39.448     E(CDIH)=36.066     E(NOE )=22.745     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1638.538        E(kin)=786.761       temperature=981.205    |
 | Etotal =851.776    grad(E)=64.059     E(BOND)=253.624    E(ANGL)=398.812    |
 | E(IMPR)=92.723     E(VDW )=41.184     E(CDIH)=36.094     E(NOE )=29.339     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1643.086        E(kin)=787.477       temperature=982.098    |
 | Etotal =855.609    grad(E)=61.007     E(BOND)=224.826    E(ANGL)=432.361    |
 | E(IMPR)=93.684     E(VDW )=38.316     E(CDIH)=36.704     E(NOE )=29.718     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1646.410        E(kin)=762.434       temperature=950.866    |
 | Etotal =883.976    grad(E)=62.485     E(BOND)=242.623    E(ANGL)=418.245    |
 | E(IMPR)=116.749    E(VDW )=33.826     E(CDIH)=27.807     E(NOE )=44.725     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1600.691        E(kin)=779.566       temperature=972.231    |
 | Etotal =821.125    grad(E)=62.491     E(BOND)=245.434    E(ANGL)=407.314    |
 | E(IMPR)=84.582     E(VDW )=30.227     E(CDIH)=34.012     E(NOE )=19.556     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1615.442        E(kin)=772.084       temperature=962.900    |
 | Etotal =843.359    grad(E)=64.433     E(BOND)=247.177    E(ANGL)=409.070    |
 | E(IMPR)=91.416     E(VDW )=24.288     E(CDIH)=36.166     E(NOE )=35.243     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1581.200        E(kin)=812.282       temperature=1013.034   |
 | Etotal =768.918    grad(E)=59.778     E(BOND)=231.552    E(ANGL)=354.915    |
 | E(IMPR)=92.229     E(VDW )=23.056     E(CDIH)=33.830     E(NOE )=33.336     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1605.531        E(kin)=806.359       temperature=1005.646   |
 | Etotal =799.172    grad(E)=62.111     E(BOND)=247.379    E(ANGL)=366.548    |
 | E(IMPR)=77.318     E(VDW )=21.155     E(CDIH)=34.994     E(NOE )=51.780     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1604.771        E(kin)=786.588       temperature=980.989    |
 | Etotal =818.183    grad(E)=59.795     E(BOND)=224.474    E(ANGL)=437.881    |
 | E(IMPR)=69.976     E(VDW )=22.580     E(CDIH)=38.264     E(NOE )=25.007     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1606.038        E(kin)=797.358       temperature=994.421    |
 | Etotal =808.680    grad(E)=59.959     E(BOND)=196.484    E(ANGL)=439.093    |
 | E(IMPR)=80.618     E(VDW )=22.184     E(CDIH)=34.190     E(NOE )=36.111     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1594.350        E(kin)=856.028       temperature=1067.591   |
 | Etotal =738.322    grad(E)=59.982     E(BOND)=225.856    E(ANGL)=358.302    |
 | E(IMPR)=65.588     E(VDW )=22.596     E(CDIH)=29.331     E(NOE )=36.649     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1589.688        E(kin)=785.544       temperature=979.687    |
 | Etotal =804.144    grad(E)=63.223     E(BOND)=239.252    E(ANGL)=372.508    |
 | E(IMPR)=104.523    E(VDW )=19.244     E(CDIH)=32.230     E(NOE )=36.388     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1594.724        E(kin)=762.518       temperature=950.970    |
 | Etotal =832.206    grad(E)=61.191     E(BOND)=233.974    E(ANGL)=431.941    |
 | E(IMPR)=93.341     E(VDW )=19.280     E(CDIH)=35.190     E(NOE )=18.480     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1562.597        E(kin)=839.400       temperature=1046.853   |
 | Etotal =723.197    grad(E)=59.443     E(BOND)=224.164    E(ANGL)=340.707    |
 | E(IMPR)=81.391     E(VDW )=17.111     E(CDIH)=38.566     E(NOE )=21.259     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1533.920        E(kin)=804.176       temperature=1002.924   |
 | Etotal =729.743    grad(E)=60.082     E(BOND)=185.665    E(ANGL)=396.257    |
 | E(IMPR)=79.838     E(VDW )=16.703     E(CDIH)=31.748     E(NOE )=19.533     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1544.252        E(kin)=810.777       temperature=1011.157   |
 | Etotal =733.474    grad(E)=63.601     E(BOND)=257.672    E(ANGL)=319.784    |
 | E(IMPR)=84.790     E(VDW )=18.307     E(CDIH)=31.127     E(NOE )=21.795     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1571.037        E(kin)=757.786       temperature=945.069    |
 | Etotal =813.250    grad(E)=62.587     E(BOND)=234.278    E(ANGL)=416.964    |
 | E(IMPR)=87.554     E(VDW )=19.743     E(CDIH)=30.301     E(NOE )=24.410     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1596.530        E(kin)=762.421       temperature=950.850    |
 | Etotal =834.108    grad(E)=65.704     E(BOND)=276.241    E(ANGL)=373.546    |
 | E(IMPR)=92.954     E(VDW )=21.660     E(CDIH)=45.966     E(NOE )=23.742     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1628.762        E(kin)=790.816       temperature=986.262    |
 | Etotal =837.945    grad(E)=63.468     E(BOND)=230.834    E(ANGL)=412.001    |
 | E(IMPR)=94.823     E(VDW )=21.537     E(CDIH)=48.294     E(NOE )=30.457     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1609.560        E(kin)=795.763       temperature=992.431    |
 | Etotal =813.797    grad(E)=64.936     E(BOND)=237.962    E(ANGL)=378.480    |
 | E(IMPR)=97.505     E(VDW )=23.927     E(CDIH)=44.597     E(NOE )=31.327     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1616.910        E(kin)=826.159       temperature=1030.339   |
 | Etotal =790.751    grad(E)=64.095     E(BOND)=241.352    E(ANGL)=368.563    |
 | E(IMPR)=90.312     E(VDW )=24.343     E(CDIH)=46.127     E(NOE )=20.054     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1620.417        E(kin)=771.674       temperature=962.389    |
 | Etotal =848.743    grad(E)=63.052     E(BOND)=238.526    E(ANGL)=422.032    |
 | E(IMPR)=83.861     E(VDW )=25.976     E(CDIH)=45.557     E(NOE )=32.792     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1610.245        E(kin)=808.576       temperature=1008.411   |
 | Etotal =801.669    grad(E)=63.254     E(BOND)=258.780    E(ANGL)=377.660    |
 | E(IMPR)=64.470     E(VDW )=26.340     E(CDIH)=55.129     E(NOE )=19.289     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1633.137        E(kin)=815.048       temperature=1016.483   |
 | Etotal =818.089    grad(E)=62.710     E(BOND)=239.991    E(ANGL)=397.111    |
 | E(IMPR)=84.921     E(VDW )=24.172     E(CDIH)=58.802     E(NOE )=13.092     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1597.510        E(kin)=828.482       temperature=1033.237   |
 | Etotal =769.029    grad(E)=60.568     E(BOND)=230.589    E(ANGL)=348.911    |
 | E(IMPR)=102.399    E(VDW )=21.042     E(CDIH)=50.491     E(NOE )=15.597     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1603.556        E(kin)=852.169       temperature=1062.779   |
 | Etotal =751.387    grad(E)=60.333     E(BOND)=221.334    E(ANGL)=347.710    |
 | E(IMPR)=100.794    E(VDW )=18.870     E(CDIH)=43.118     E(NOE )=19.561     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1588.535        E(kin)=806.900       temperature=1006.320   |
 | Etotal =781.636    grad(E)=63.639     E(BOND)=237.238    E(ANGL)=384.763    |
 | E(IMPR)=82.980     E(VDW )=16.932     E(CDIH)=42.938     E(NOE )=16.784     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1567.261        E(kin)=811.122       temperature=1011.586   |
 | Etotal =756.140    grad(E)=60.787     E(BOND)=237.371    E(ANGL)=359.565    |
 | E(IMPR)=77.742     E(VDW )=15.538     E(CDIH)=44.762     E(NOE )=21.162     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1577.283        E(kin)=786.284       temperature=980.609    |
 | Etotal =790.999    grad(E)=63.998     E(BOND)=276.472    E(ANGL)=345.434    |
 | E(IMPR)=88.742     E(VDW )=16.332     E(CDIH)=45.700     E(NOE )=18.319     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1597.233        E(kin)=817.761       temperature=1019.866   |
 | Etotal =779.472    grad(E)=61.536     E(BOND)=254.051    E(ANGL)=355.853    |
 | E(IMPR)=95.070     E(VDW )=17.342     E(CDIH)=37.788     E(NOE )=19.368     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1599.983        E(kin)=791.272       temperature=986.831    |
 | Etotal =808.710    grad(E)=60.516     E(BOND)=246.153    E(ANGL)=384.365    |
 | E(IMPR)=81.504     E(VDW )=18.553     E(CDIH)=41.676     E(NOE )=36.459     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1626.388        E(kin)=835.771       temperature=1042.328   |
 | Etotal =790.617    grad(E)=61.077     E(BOND)=253.703    E(ANGL)=361.121    |
 | E(IMPR)=80.696     E(VDW )=18.038     E(CDIH)=47.529     E(NOE )=29.530     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1595.571        E(kin)=802.146       temperature=1000.392   |
 | Etotal =793.425    grad(E)=61.074     E(BOND)=254.381    E(ANGL)=368.444    |
 | E(IMPR)=79.080     E(VDW )=17.536     E(CDIH)=53.621     E(NOE )=20.363     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1604.049        E(kin)=800.912       temperature=998.853    |
 | Etotal =803.137    grad(E)=61.586     E(BOND)=234.100    E(ANGL)=391.504    |
 | E(IMPR)=86.481     E(VDW )=15.671     E(CDIH)=59.313     E(NOE )=16.068     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1605.511        E(kin)=854.729       temperature=1065.971   |
 | Etotal =750.782    grad(E)=61.949     E(BOND)=236.619    E(ANGL)=359.954    |
 | E(IMPR)=81.089     E(VDW )=16.823     E(CDIH)=41.392     E(NOE )=14.906     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1580.880        E(kin)=798.119       temperature=995.369    |
 | Etotal =782.761    grad(E)=61.426     E(BOND)=263.428    E(ANGL)=354.635    |
 | E(IMPR)=85.833     E(VDW )=17.639     E(CDIH)=49.885     E(NOE )=11.341     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1604.559        E(kin)=786.227       temperature=980.539    |
 | Etotal =818.332    grad(E)=64.461     E(BOND)=262.793    E(ANGL)=376.248    |
 | E(IMPR)=85.879     E(VDW )=18.729     E(CDIH)=58.365     E(NOE )=16.319     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1620.199        E(kin)=803.442       temperature=1002.008   |
 | Etotal =816.757    grad(E)=64.031     E(BOND)=279.406    E(ANGL)=357.013    |
 | E(IMPR)=74.055     E(VDW )=21.618     E(CDIH)=61.134     E(NOE )=23.532     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1643.751        E(kin)=772.452       temperature=963.360    |
 | Etotal =871.299    grad(E)=66.924     E(BOND)=278.501    E(ANGL)=360.373    |
 | E(IMPR)=116.940    E(VDW )=21.352     E(CDIH)=74.080     E(NOE )=20.051     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1665.696        E(kin)=784.435       temperature=978.304    |
 | Etotal =881.261    grad(E)=65.249     E(BOND)=301.220    E(ANGL)=382.201    |
 | E(IMPR)=84.311     E(VDW )=18.717     E(CDIH)=71.458     E(NOE )=23.353     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1650.840        E(kin)=784.053       temperature=977.828    |
 | Etotal =866.787    grad(E)=65.464     E(BOND)=232.741    E(ANGL)=426.261    |
 | E(IMPR)=105.164    E(VDW )=17.661     E(CDIH)=71.673     E(NOE )=13.287     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1643.004        E(kin)=766.750       temperature=956.249    |
 | Etotal =876.253    grad(E)=65.436     E(BOND)=292.250    E(ANGL)=378.320    |
 | E(IMPR)=86.621     E(VDW )=16.589     E(CDIH)=75.797     E(NOE )=26.676     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1641.373        E(kin)=821.323       temperature=1024.309   |
 | Etotal =820.050    grad(E)=64.210     E(BOND)=250.739    E(ANGL)=388.341    |
 | E(IMPR)=64.468     E(VDW )=18.456     E(CDIH)=80.190     E(NOE )=17.856     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1648.409        E(kin)=809.105       temperature=1009.071   |
 | Etotal =839.304    grad(E)=66.233     E(BOND)=259.710    E(ANGL)=395.189    |
 | E(IMPR)=79.569     E(VDW )=19.518     E(CDIH)=71.516     E(NOE )=13.801     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1628.025        E(kin)=799.767       temperature=997.425    |
 | Etotal =828.258    grad(E)=62.083     E(BOND)=260.554    E(ANGL)=360.229    |
 | E(IMPR)=94.974     E(VDW )=23.267     E(CDIH)=62.329     E(NOE )=26.904     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1659.592        E(kin)=811.487       temperature=1012.042   |
 | Etotal =848.105    grad(E)=64.103     E(BOND)=242.505    E(ANGL)=404.339    |
 | E(IMPR)=75.233     E(VDW )=22.742     E(CDIH)=72.523     E(NOE )=30.764     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1646.044        E(kin)=822.384       temperature=1025.631   |
 | Etotal =823.661    grad(E)=64.302     E(BOND)=236.452    E(ANGL)=392.606    |
 | E(IMPR)=81.859     E(VDW )=25.000     E(CDIH)=49.105     E(NOE )=38.638     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1656.250        E(kin)=812.369       temperature=1013.142   |
 | Etotal =843.881    grad(E)=64.543     E(BOND)=253.432    E(ANGL)=400.147    |
 | E(IMPR)=92.857     E(VDW )=23.714     E(CDIH)=45.771     E(NOE )=27.960     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1649.833        E(kin)=784.390       temperature=978.248    |
 | Etotal =865.443    grad(E)=65.914     E(BOND)=264.475    E(ANGL)=424.352    |
 | E(IMPR)=89.480     E(VDW )=23.719     E(CDIH)=43.673     E(NOE )=19.744     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1637.220        E(kin)=857.037       temperature=1068.850   |
 | Etotal =780.183    grad(E)=61.266     E(BOND)=230.900    E(ANGL)=369.742    |
 | E(IMPR)=85.355     E(VDW )=21.792     E(CDIH)=44.665     E(NOE )=27.729     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1616.596        E(kin)=831.421       temperature=1036.903   |
 | Etotal =785.175    grad(E)=64.926     E(BOND)=247.247    E(ANGL)=368.995    |
 | E(IMPR)=75.344     E(VDW )=23.221     E(CDIH)=37.724     E(NOE )=32.644     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1659.825        E(kin)=818.702       temperature=1021.040   |
 | Etotal =841.123    grad(E)=66.700     E(BOND)=267.521    E(ANGL)=399.300    |
 | E(IMPR)=80.597     E(VDW )=25.613     E(CDIH)=47.818     E(NOE )=20.273     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1644.992        E(kin)=773.993       temperature=965.281    |
 | Etotal =870.999    grad(E)=67.957     E(BOND)=255.918    E(ANGL)=427.013    |
 | E(IMPR)=89.080     E(VDW )=25.406     E(CDIH)=52.600     E(NOE )=20.982     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1620.863        E(kin)=802.301       temperature=1000.586   |
 | Etotal =818.562    grad(E)=67.782     E(BOND)=320.456    E(ANGL)=315.222    |
 | E(IMPR)=89.852     E(VDW )=26.405     E(CDIH)=41.569     E(NOE )=25.058     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1611.339        E(kin)=825.778       temperature=1029.865   |
 | Etotal =785.561    grad(E)=64.906     E(BOND)=270.404    E(ANGL)=325.145    |
 | E(IMPR)=90.885     E(VDW )=28.674     E(CDIH)=53.746     E(NOE )=16.706     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1606.081        E(kin)=783.527       temperature=977.171    |
 | Etotal =822.555    grad(E)=63.874     E(BOND)=245.524    E(ANGL)=410.328    |
 | E(IMPR)=71.190     E(VDW )=29.352     E(CDIH)=50.935     E(NOE )=15.226     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1616.565        E(kin)=823.814       temperature=1027.416   |
 | Etotal =792.751    grad(E)=66.373     E(BOND)=268.252    E(ANGL)=348.828    |
 | E(IMPR)=73.627     E(VDW )=32.671     E(CDIH)=49.603     E(NOE )=19.771     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1626.137        E(kin)=794.727       temperature=991.139    |
 | Etotal =831.410    grad(E)=66.348     E(BOND)=259.378    E(ANGL)=392.183    |
 | E(IMPR)=68.134     E(VDW )=33.948     E(CDIH)=44.594     E(NOE )=33.172     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1612.737        E(kin)=803.342       temperature=1001.884   |
 | Etotal =809.395    grad(E)=63.869     E(BOND)=257.966    E(ANGL)=379.649    |
 | E(IMPR)=71.513     E(VDW )=33.485     E(CDIH)=44.341     E(NOE )=22.442     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1641.752        E(kin)=784.188       temperature=977.996    |
 | Etotal =857.563    grad(E)=67.250     E(BOND)=265.660    E(ANGL)=400.807    |
 | E(IMPR)=92.417     E(VDW )=34.354     E(CDIH)=44.175     E(NOE )=20.150     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1627.153        E(kin)=800.873       temperature=998.804    |
 | Etotal =826.280    grad(E)=64.772     E(BOND)=268.577    E(ANGL)=375.206    |
 | E(IMPR)=79.994     E(VDW )=34.775     E(CDIH)=36.540     E(NOE )=31.188     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1614.474        E(kin)=805.594       temperature=1004.692   |
 | Etotal =808.880    grad(E)=63.724     E(BOND)=242.641    E(ANGL)=382.444    |
 | E(IMPR)=84.776     E(VDW )=35.169     E(CDIH)=38.431     E(NOE )=25.419     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1602.812        E(kin)=819.131       temperature=1021.575   |
 | Etotal =783.681    grad(E)=62.820     E(BOND)=256.271    E(ANGL)=355.519    |
 | E(IMPR)=88.264     E(VDW )=33.478     E(CDIH)=37.072     E(NOE )=13.077     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1606.551        E(kin)=775.426       temperature=967.068    |
 | Etotal =831.125    grad(E)=68.847     E(BOND)=265.644    E(ANGL)=395.998    |
 | E(IMPR)=80.342     E(VDW )=32.976     E(CDIH)=27.243     E(NOE )=28.921     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1607.535        E(kin)=778.980       temperature=971.501    |
 | Etotal =828.554    grad(E)=66.385     E(BOND)=257.502    E(ANGL)=374.294    |
 | E(IMPR)=99.535     E(VDW )=31.241     E(CDIH)=43.549     E(NOE )=22.434     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1590.870        E(kin)=829.446       temperature=1034.440   |
 | Etotal =761.424    grad(E)=65.634     E(BOND)=241.742    E(ANGL)=361.681    |
 | E(IMPR)=67.211     E(VDW )=29.765     E(CDIH)=31.526     E(NOE )=29.498     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1607.431        E(kin)=818.488       temperature=1020.773   |
 | Etotal =788.943    grad(E)=65.478     E(BOND)=237.858    E(ANGL)=383.215    |
 | E(IMPR)=83.632     E(VDW )=27.843     E(CDIH)=38.836     E(NOE )=17.559     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1633.729        E(kin)=805.849       temperature=1005.010   |
 | Etotal =827.880    grad(E)=69.373     E(BOND)=306.565    E(ANGL)=346.099    |
 | E(IMPR)=83.326     E(VDW )=24.441     E(CDIH)=41.647     E(NOE )=25.801     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1600.571        E(kin)=769.314       temperature=959.445    |
 | Etotal =831.258    grad(E)=69.397     E(BOND)=298.544    E(ANGL)=360.934    |
 | E(IMPR)=74.782     E(VDW )=23.693     E(CDIH)=41.437     E(NOE )=31.868     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1615.614        E(kin)=795.390       temperature=991.967    |
 | Etotal =820.224    grad(E)=65.276     E(BOND)=260.174    E(ANGL)=396.020    |
 | E(IMPR)=74.200     E(VDW )=23.217     E(CDIH)=45.040     E(NOE )=21.573     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1618.226        E(kin)=765.007       temperature=954.075    |
 | Etotal =853.219    grad(E)=67.039     E(BOND)=259.560    E(ANGL)=432.434    |
 | E(IMPR)=69.007     E(VDW )=20.877     E(CDIH)=36.744     E(NOE )=34.597     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1604.032        E(kin)=767.895       temperature=957.677    |
 | Etotal =836.137    grad(E)=67.244     E(BOND)=267.867    E(ANGL)=384.087    |
 | E(IMPR)=97.865     E(VDW )=21.059     E(CDIH)=34.595     E(NOE )=30.662     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1632.026        E(kin)=781.518       temperature=974.666    |
 | Etotal =850.508    grad(E)=70.386     E(BOND)=316.676    E(ANGL)=377.577    |
 | E(IMPR)=71.478     E(VDW )=22.592     E(CDIH)=39.842     E(NOE )=22.344     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1669.688        E(kin)=841.160       temperature=1049.049   |
 | Etotal =828.527    grad(E)=68.256     E(BOND)=260.452    E(ANGL)=400.120    |
 | E(IMPR)=73.451     E(VDW )=22.427     E(CDIH)=45.764     E(NOE )=26.313     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1641.742        E(kin)=775.315       temperature=966.929    |
 | Etotal =866.427    grad(E)=68.128     E(BOND)=295.325    E(ANGL)=377.351    |
 | E(IMPR)=110.925    E(VDW )=20.257     E(CDIH)=37.162     E(NOE )=25.407     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1603.259        E(kin)=801.016       temperature=998.983    |
 | Etotal =802.243    grad(E)=65.550     E(BOND)=247.940    E(ANGL)=368.425    |
 | E(IMPR)=80.566     E(VDW )=21.361     E(CDIH)=33.133     E(NOE )=50.817     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1637.716        E(kin)=790.847       temperature=986.300    |
 | Etotal =846.869    grad(E)=68.142     E(BOND)=261.941    E(ANGL)=409.084    |
 | E(IMPR)=101.403    E(VDW )=24.061     E(CDIH)=34.886     E(NOE )=15.494     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1668.327        E(kin)=793.712       temperature=989.874    |
 | Etotal =874.615    grad(E)=68.973     E(BOND)=312.789    E(ANGL)=396.570    |
 | E(IMPR)=76.092     E(VDW )=26.233     E(CDIH)=36.553     E(NOE )=26.378     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1655.462        E(kin)=852.545       temperature=1063.247   |
 | Etotal =802.917    grad(E)=66.913     E(BOND)=287.901    E(ANGL)=330.612    |
 | E(IMPR)=91.599     E(VDW )=24.742     E(CDIH)=44.838     E(NOE )=23.224     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1663.038        E(kin)=795.138       temperature=991.652    |
 | Etotal =867.900    grad(E)=67.595     E(BOND)=300.201    E(ANGL)=388.502    |
 | E(IMPR)=75.261     E(VDW )=22.276     E(CDIH)=47.195     E(NOE )=34.464     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1632.958        E(kin)=857.314       temperature=1069.194   |
 | Etotal =775.644    grad(E)=67.209     E(BOND)=256.651    E(ANGL)=373.913    |
 | E(IMPR)=63.002     E(VDW )=18.291     E(CDIH)=36.882     E(NOE )=26.905     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1599.273        E(kin)=767.390       temperature=957.046    |
 | Etotal =831.884    grad(E)=66.935     E(BOND)=276.659    E(ANGL)=394.037    |
 | E(IMPR)=78.867     E(VDW )=18.096     E(CDIH)=27.670     E(NOE )=36.555     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1603.051        E(kin)=832.325       temperature=1038.030   |
 | Etotal =770.726    grad(E)=65.456     E(BOND)=266.476    E(ANGL)=345.932    |
 | E(IMPR)=84.758     E(VDW )=16.707     E(CDIH)=32.282     E(NOE )=24.571     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1603.962        E(kin)=811.877       temperature=1012.528   |
 | Etotal =792.085    grad(E)=68.725     E(BOND)=299.401    E(ANGL)=356.194    |
 | E(IMPR)=59.203     E(VDW )=17.121     E(CDIH)=39.910     E(NOE )=20.256     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1590.468        E(kin)=814.947       temperature=1016.357   |
 | Etotal =775.521    grad(E)=65.743     E(BOND)=284.815    E(ANGL)=349.293    |
 | E(IMPR)=69.133     E(VDW )=17.037     E(CDIH)=33.002     E(NOE )=22.242     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1601.963        E(kin)=815.922       temperature=1017.573   |
 | Etotal =786.041    grad(E)=65.730     E(BOND)=254.088    E(ANGL)=371.650    |
 | E(IMPR)=79.738     E(VDW )=17.245     E(CDIH)=26.429     E(NOE )=36.891     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1607.417        E(kin)=784.176       temperature=977.981    |
 | Etotal =823.241    grad(E)=67.671     E(BOND)=264.503    E(ANGL)=403.843    |
 | E(IMPR)=77.127     E(VDW )=18.281     E(CDIH)=26.802     E(NOE )=32.686     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1572.302        E(kin)=819.343       temperature=1021.839   |
 | Etotal =752.959    grad(E)=64.862     E(BOND)=263.273    E(ANGL)=344.625    |
 | E(IMPR)=69.278     E(VDW )=18.815     E(CDIH)=39.276     E(NOE )=17.692     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1613.272        E(kin)=711.408       temperature=887.229    |
 | Etotal =901.864    grad(E)=71.024     E(BOND)=312.401    E(ANGL)=399.267    |
 | E(IMPR)=91.689     E(VDW )=18.463     E(CDIH)=53.439     E(NOE )=26.606     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1650.916        E(kin)=822.236       temperature=1025.448   |
 | Etotal =828.680    grad(E)=67.729     E(BOND)=270.350    E(ANGL)=388.346    |
 | E(IMPR)=94.775     E(VDW )=19.210     E(CDIH)=40.280     E(NOE )=15.719     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1641.220        E(kin)=767.112       temperature=956.700    |
 | Etotal =874.108    grad(E)=71.050     E(BOND)=291.064    E(ANGL)=402.935    |
 | E(IMPR)=97.051     E(VDW )=18.579     E(CDIH)=36.930     E(NOE )=27.548     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1627.884        E(kin)=786.292       temperature=980.620    |
 | Etotal =841.593    grad(E)=67.725     E(BOND)=314.914    E(ANGL)=386.964    |
 | E(IMPR)=66.746     E(VDW )=17.907     E(CDIH)=36.608     E(NOE )=18.453     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1627.417        E(kin)=790.784       temperature=986.222    |
 | Etotal =836.634    grad(E)=64.692     E(BOND)=239.171    E(ANGL)=435.803    |
 | E(IMPR)=92.836     E(VDW )=17.611     E(CDIH)=32.261     E(NOE )=18.950     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1638.307        E(kin)=757.642       temperature=944.890    |
 | Etotal =880.665    grad(E)=70.058     E(BOND)=322.453    E(ANGL)=388.750    |
 | E(IMPR)=97.086     E(VDW )=18.785     E(CDIH)=36.302     E(NOE )=17.289     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1625.289        E(kin)=819.362       temperature=1021.863   |
 | Etotal =805.927    grad(E)=69.268     E(BOND)=271.168    E(ANGL)=387.951    |
 | E(IMPR)=69.602     E(VDW )=19.200     E(CDIH)=40.732     E(NOE )=17.273     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1626.632        E(kin)=809.419       temperature=1009.463   |
 | Etotal =817.212    grad(E)=68.662     E(BOND)=281.591    E(ANGL)=389.919    |
 | E(IMPR)=80.619     E(VDW )=17.631     E(CDIH)=31.024     E(NOE )=16.429     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1599.767        E(kin)=826.296       temperature=1030.511   |
 | Etotal =773.471    grad(E)=68.464     E(BOND)=307.501    E(ANGL)=343.054    |
 | E(IMPR)=68.222     E(VDW )=15.692     E(CDIH)=26.244     E(NOE )=12.758     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1591.050        E(kin)=792.708       temperature=988.621    |
 | Etotal =798.342    grad(E)=67.387     E(BOND)=251.733    E(ANGL)=394.917    |
 | E(IMPR)=94.972     E(VDW )=16.003     E(CDIH)=22.779     E(NOE )=17.940     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1620.021        E(kin)=819.050       temperature=1021.474   |
 | Etotal =800.971    grad(E)=66.077     E(BOND)=272.409    E(ANGL)=399.799    |
 | E(IMPR)=79.990     E(VDW )=17.165     E(CDIH)=21.394     E(NOE )=10.215     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1601.815        E(kin)=852.304       temperature=1062.946   |
 | Etotal =749.511    grad(E)=66.270     E(BOND)=277.848    E(ANGL)=321.566    |
 | E(IMPR)=82.616     E(VDW )=18.456     E(CDIH)=26.525     E(NOE )=22.499     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1619.141        E(kin)=784.492       temperature=978.376    |
 | Etotal =834.649    grad(E)=68.669     E(BOND)=279.192    E(ANGL)=413.345    |
 | E(IMPR)=86.369     E(VDW )=19.909     E(CDIH)=19.965     E(NOE )=15.869     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1635.946        E(kin)=801.915       temperature=1000.104   |
 | Etotal =834.031    grad(E)=71.509     E(BOND)=294.949    E(ANGL)=391.052    |
 | E(IMPR)=73.155     E(VDW )=20.108     E(CDIH)=31.725     E(NOE )=23.043     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1620.572        E(kin)=800.863       temperature=998.792    |
 | Etotal =819.710    grad(E)=69.371     E(BOND)=310.702    E(ANGL)=355.185    |
 | E(IMPR)=78.007     E(VDW )=21.919     E(CDIH)=39.008     E(NOE )=14.889     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1608.402        E(kin)=767.106       temperature=956.693    |
 | Etotal =841.296    grad(E)=71.533     E(BOND)=321.476    E(ANGL)=371.444    |
 | E(IMPR)=77.841     E(VDW )=19.932     E(CDIH)=36.278     E(NOE )=14.325     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1639.788        E(kin)=797.041       temperature=994.025    |
 | Etotal =842.747    grad(E)=72.858     E(BOND)=287.657    E(ANGL)=380.875    |
 | E(IMPR)=95.079     E(VDW )=19.530     E(CDIH)=36.541     E(NOE )=23.065     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1641.015        E(kin)=820.898       temperature=1023.778   |
 | Etotal =820.117    grad(E)=68.077     E(BOND)=274.646    E(ANGL)=389.834    |
 | E(IMPR)=83.595     E(VDW )=20.581     E(CDIH)=33.910     E(NOE )=17.551     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1654.233        E(kin)=809.373       temperature=1009.405   |
 | Etotal =844.860    grad(E)=69.155     E(BOND)=304.291    E(ANGL)=387.427    |
 | E(IMPR)=80.463     E(VDW )=20.047     E(CDIH)=35.319     E(NOE )=17.314     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1617.773        E(kin)=852.770       temperature=1063.527   |
 | Etotal =765.004    grad(E)=67.317     E(BOND)=260.482    E(ANGL)=380.735    |
 | E(IMPR)=58.037     E(VDW )=18.567     E(CDIH)=30.378     E(NOE )=16.805     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1607.843        E(kin)=773.953       temperature=965.231    |
 | Etotal =833.890    grad(E)=72.997     E(BOND)=317.036    E(ANGL)=374.071    |
 | E(IMPR)=75.243     E(VDW )=17.828     E(CDIH)=29.685     E(NOE )=20.027     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1609.114        E(kin)=779.586       temperature=972.256    |
 | Etotal =829.528    grad(E)=69.848     E(BOND)=268.747    E(ANGL)=413.259    |
 | E(IMPR)=84.758     E(VDW )=18.728     E(CDIH)=34.234     E(NOE )=9.801      |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1617.098        E(kin)=777.158       temperature=969.228    |
 | Etotal =839.940    grad(E)=71.995     E(BOND)=316.019    E(ANGL)=374.962    |
 | E(IMPR)=76.384     E(VDW )=18.923     E(CDIH)=30.158     E(NOE )=23.493     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1641.506        E(kin)=813.044       temperature=1013.984   |
 | Etotal =828.461    grad(E)=69.123     E(BOND)=294.429    E(ANGL)=365.618    |
 | E(IMPR)=109.946    E(VDW )=20.825     E(CDIH)=27.371     E(NOE )=10.272     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1624.454        E(kin)=810.753       temperature=1011.127   |
 | Etotal =813.701    grad(E)=68.792     E(BOND)=279.929    E(ANGL)=379.518    |
 | E(IMPR)=80.601     E(VDW )=22.380     E(CDIH)=35.091     E(NOE )=16.182     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1627.673        E(kin)=815.135       temperature=1016.591   |
 | Etotal =812.538    grad(E)=70.346     E(BOND)=293.975    E(ANGL)=359.791    |
 | E(IMPR)=92.114     E(VDW )=23.231     E(CDIH)=34.072     E(NOE )=9.355      |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1610.789        E(kin)=782.101       temperature=975.393    |
 | Etotal =828.688    grad(E)=70.784     E(BOND)=326.897    E(ANGL)=352.140    |
 | E(IMPR)=73.692     E(VDW )=26.227     E(CDIH)=31.042     E(NOE )=18.690     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1615.391        E(kin)=829.242       temperature=1034.184   |
 | Etotal =786.149    grad(E)=68.282     E(BOND)=274.499    E(ANGL)=358.006    |
 | E(IMPR)=78.283     E(VDW )=26.475     E(CDIH)=41.490     E(NOE )=7.397      |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1620.926        E(kin)=811.342       temperature=1011.861   |
 | Etotal =809.584    grad(E)=67.052     E(BOND)=263.426    E(ANGL)=381.382    |
 | E(IMPR)=75.711     E(VDW )=27.919     E(CDIH)=46.512     E(NOE )=14.635     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1625.560        E(kin)=783.101       temperature=976.640    |
 | Etotal =842.459    grad(E)=70.673     E(BOND)=315.930    E(ANGL)=385.120    |
 | E(IMPR)=68.463     E(VDW )=27.873     E(CDIH)=36.363     E(NOE )=8.710      |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1631.420        E(kin)=835.470       temperature=1041.952   |
 | Etotal =795.950    grad(E)=68.347     E(BOND)=268.289    E(ANGL)=381.957    |
 | E(IMPR)=66.971     E(VDW )=28.255     E(CDIH)=41.793     E(NOE )=8.685      |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1640.163        E(kin)=823.300       temperature=1026.774   |
 | Etotal =816.863    grad(E)=68.813     E(BOND)=305.437    E(ANGL)=342.824    |
 | E(IMPR)=81.251     E(VDW )=26.632     E(CDIH)=40.177     E(NOE )=20.541     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1641.671        E(kin)=830.135       temperature=1035.299   |
 | Etotal =811.536    grad(E)=66.461     E(BOND)=301.578    E(ANGL)=346.898    |
 | E(IMPR)=78.506     E(VDW )=24.329     E(CDIH)=32.951     E(NOE )=27.273     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1647.007        E(kin)=815.062       temperature=1016.500   |
 | Etotal =831.945    grad(E)=69.129     E(BOND)=251.575    E(ANGL)=404.843    |
 | E(IMPR)=83.191     E(VDW )=23.699     E(CDIH)=38.619     E(NOE )=30.018     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1628.030        E(kin)=779.195       temperature=971.769    |
 | Etotal =848.834    grad(E)=69.634     E(BOND)=293.561    E(ANGL)=416.090    |
 | E(IMPR)=63.583     E(VDW )=23.052     E(CDIH)=40.203     E(NOE )=12.345     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1653.230        E(kin)=796.098       temperature=992.849    |
 | Etotal =857.132    grad(E)=69.901     E(BOND)=290.144    E(ANGL)=386.828    |
 | E(IMPR)=89.986     E(VDW )=21.384     E(CDIH)=50.470     E(NOE )=18.320     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1628.531        E(kin)=803.170       temperature=1001.669   |
 | Etotal =825.361    grad(E)=69.292     E(BOND)=246.659    E(ANGL)=427.046    |
 | E(IMPR)=68.074     E(VDW )=19.419     E(CDIH)=38.580     E(NOE )=25.582     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1632.130        E(kin)=798.072       temperature=995.311    |
 | Etotal =834.058    grad(E)=70.546     E(BOND)=276.149    E(ANGL)=387.857    |
 | E(IMPR)=76.284     E(VDW )=19.306     E(CDIH)=45.639     E(NOE )=28.824     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1658.868        E(kin)=823.431       temperature=1026.938   |
 | Etotal =835.437    grad(E)=70.703     E(BOND)=297.668    E(ANGL)=397.693    |
 | E(IMPR)=74.067     E(VDW )=17.385     E(CDIH)=31.740     E(NOE )=16.883     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1626.813        E(kin)=806.117       temperature=1005.344   |
 | Etotal =820.697    grad(E)=70.451     E(BOND)=310.870    E(ANGL)=384.011    |
 | E(IMPR)=66.317     E(VDW )=15.951     E(CDIH)=24.764     E(NOE )=18.784     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1614.658        E(kin)=812.252       temperature=1012.996   |
 | Etotal =802.406    grad(E)=68.624     E(BOND)=269.924    E(ANGL)=380.876    |
 | E(IMPR)=88.739     E(VDW )=18.106     E(CDIH)=25.025     E(NOE )=19.737     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1609.059        E(kin)=823.222       temperature=1026.677   |
 | Etotal =785.837    grad(E)=69.399     E(BOND)=294.461    E(ANGL)=349.169    |
 | E(IMPR)=75.368     E(VDW )=21.519     E(CDIH)=31.187     E(NOE )=14.133     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1609.361        E(kin)=819.089       temperature=1021.522   |
 | Etotal =790.272    grad(E)=65.023     E(BOND)=261.182    E(ANGL)=382.146    |
 | E(IMPR)=76.446     E(VDW )=21.973     E(CDIH)=30.855     E(NOE )=17.670     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1617.290        E(kin)=850.781       temperature=1061.047   |
 | Etotal =766.509    grad(E)=66.642     E(BOND)=260.045    E(ANGL)=367.026    |
 | E(IMPR)=74.197     E(VDW )=21.008     E(CDIH)=36.804     E(NOE )=7.430      |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1622.779        E(kin)=793.993       temperature=990.225    |
 | Etotal =828.785    grad(E)=70.299     E(BOND)=304.664    E(ANGL)=369.642    |
 | E(IMPR)=75.073     E(VDW )=18.587     E(CDIH)=41.147     E(NOE )=19.673     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1629.287        E(kin)=822.915       temperature=1026.294   |
 | Etotal =806.373    grad(E)=69.831     E(BOND)=292.823    E(ANGL)=359.895    |
 | E(IMPR)=80.641     E(VDW )=17.129     E(CDIH)=30.920     E(NOE )=24.964     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1621.393        E(kin)=779.037       temperature=971.572    |
 | Etotal =842.356    grad(E)=70.623     E(BOND)=287.182    E(ANGL)=399.760    |
 | E(IMPR)=74.535     E(VDW )=16.692     E(CDIH)=25.684     E(NOE )=38.503     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1638.678        E(kin)=760.590       temperature=948.566    |
 | Etotal =878.087    grad(E)=75.732     E(BOND)=302.946    E(ANGL)=424.069    |
 | E(IMPR)=81.251     E(VDW )=17.397     E(CDIH)=30.285     E(NOE )=22.140     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1629.485        E(kin)=821.877       temperature=1025.000   |
 | Etotal =807.608    grad(E)=68.063     E(BOND)=278.924    E(ANGL)=354.613    |
 | E(IMPR)=103.320    E(VDW )=16.638     E(CDIH)=32.628     E(NOE )=21.485     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1641.184        E(kin)=778.700       temperature=971.151    |
 | Etotal =862.484    grad(E)=71.609     E(BOND)=296.331    E(ANGL)=399.882    |
 | E(IMPR)=86.646     E(VDW )=16.759     E(CDIH)=46.220     E(NOE )=16.646     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1634.001        E(kin)=806.280       temperature=1005.548   |
 | Etotal =827.721    grad(E)=68.981     E(BOND)=294.769    E(ANGL)=390.195    |
 | E(IMPR)=67.066     E(VDW )=17.612     E(CDIH)=46.164     E(NOE )=11.915     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1618.548        E(kin)=804.657       temperature=1003.524   |
 | Etotal =813.891    grad(E)=68.676     E(BOND)=297.277    E(ANGL)=362.835    |
 | E(IMPR)=80.103     E(VDW )=17.240     E(CDIH)=40.025     E(NOE )=16.412     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1618.848        E(kin)=788.301       temperature=983.126    |
 | Etotal =830.547    grad(E)=69.084     E(BOND)=286.365    E(ANGL)=397.343    |
 | E(IMPR)=76.699     E(VDW )=15.598     E(CDIH)=29.688     E(NOE )=24.854     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1624.074        E(kin)=827.776       temperature=1032.356   |
 | Etotal =796.299    grad(E)=64.639     E(BOND)=263.665    E(ANGL)=402.784    |
 | E(IMPR)=67.068     E(VDW )=14.705     E(CDIH)=28.730     E(NOE )=19.347     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1613.325        E(kin)=777.617       temperature=969.801    |
 | Etotal =835.708    grad(E)=71.631     E(BOND)=290.973    E(ANGL)=386.232    |
 | E(IMPR)=88.089     E(VDW )=14.738     E(CDIH)=32.446     E(NOE )=23.230     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1642.426        E(kin)=774.278       temperature=965.637    |
 | Etotal =868.147    grad(E)=72.405     E(BOND)=314.293    E(ANGL)=376.309    |
 | E(IMPR)=95.120     E(VDW )=17.033     E(CDIH)=40.934     E(NOE )=24.458     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1661.395        E(kin)=846.014       temperature=1055.101   |
 | Etotal =815.382    grad(E)=68.597     E(BOND)=299.973    E(ANGL)=360.617    |
 | E(IMPR)=79.804     E(VDW )=17.034     E(CDIH)=34.303     E(NOE )=23.651     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1629.572        E(kin)=848.883       temperature=1058.680   |
 | Etotal =780.689    grad(E)=65.424     E(BOND)=255.965    E(ANGL)=394.449    |
 | E(IMPR)=65.182     E(VDW )=16.893     E(CDIH)=29.038     E(NOE )=19.162     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1619.965        E(kin)=742.872       temperature=926.469    |
 | Etotal =877.092    grad(E)=72.370     E(BOND)=335.221    E(ANGL)=401.655    |
 | E(IMPR)=71.745     E(VDW )=17.050     E(CDIH)=28.275     E(NOE )=23.146     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1622.844        E(kin)=811.580       temperature=1012.158   |
 | Etotal =811.264    grad(E)=69.807     E(BOND)=300.111    E(ANGL)=366.936    |
 | E(IMPR)=72.457     E(VDW )=17.897     E(CDIH)=30.737     E(NOE )=23.126     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1622.832        E(kin)=790.256       temperature=985.564    |
 | Etotal =832.576    grad(E)=67.286     E(BOND)=325.837    E(ANGL)=366.845    |
 | E(IMPR)=72.456     E(VDW )=19.978     E(CDIH)=28.495     E(NOE )=18.965     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1659.802        E(kin)=813.821       temperature=1014.953   |
 | Etotal =845.981    grad(E)=70.328     E(BOND)=311.142    E(ANGL)=410.120    |
 | E(IMPR)=52.359     E(VDW )=21.499     E(CDIH)=29.135     E(NOE )=21.726     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1642.587        E(kin)=812.636       temperature=1013.475   |
 | Etotal =829.951    grad(E)=72.028     E(BOND)=317.467    E(ANGL)=370.096    |
 | E(IMPR)=73.057     E(VDW )=21.763     E(CDIH)=30.399     E(NOE )=17.168     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1649.687        E(kin)=827.400       temperature=1031.888   |
 | Etotal =822.286    grad(E)=68.082     E(BOND)=260.260    E(ANGL)=439.646    |
 | E(IMPR)=61.897     E(VDW )=21.008     E(CDIH)=26.216     E(NOE )=13.258     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1611.030        E(kin)=781.615       temperature=974.787    |
 | Etotal =829.415    grad(E)=70.862     E(BOND)=307.711    E(ANGL)=374.277    |
 | E(IMPR)=81.187     E(VDW )=19.888     E(CDIH)=26.922     E(NOE )=19.430     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1621.575        E(kin)=816.898       temperature=1018.791   |
 | Etotal =804.676    grad(E)=68.514     E(BOND)=265.110    E(ANGL)=391.165    |
 | E(IMPR)=73.563     E(VDW )=18.352     E(CDIH)=28.691     E(NOE )=27.795     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1615.478        E(kin)=810.982       temperature=1011.412   |
 | Etotal =804.496    grad(E)=67.424     E(BOND)=290.124    E(ANGL)=357.002    |
 | E(IMPR)=84.410     E(VDW )=17.886     E(CDIH)=28.059     E(NOE )=27.015     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1611.838        E(kin)=797.120       temperature=994.123    |
 | Etotal =814.719    grad(E)=68.254     E(BOND)=255.010    E(ANGL)=390.295    |
 | E(IMPR)=89.874     E(VDW )=17.659     E(CDIH)=40.798     E(NOE )=21.083     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1636.650        E(kin)=813.073       temperature=1014.019   |
 | Etotal =823.577    grad(E)=70.400     E(BOND)=277.689    E(ANGL)=401.497    |
 | E(IMPR)=68.865     E(VDW )=17.985     E(CDIH)=39.287     E(NOE )=18.255     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1625.754        E(kin)=754.581       temperature=941.071    |
 | Etotal =871.173    grad(E)=70.411     E(BOND)=302.424    E(ANGL)=400.921    |
 | E(IMPR)=85.215     E(VDW )=18.252     E(CDIH)=38.956     E(NOE )=25.406     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1620.249        E(kin)=819.070       temperature=1021.499   |
 | Etotal =801.179    grad(E)=69.459     E(BOND)=273.421    E(ANGL)=378.789    |
 | E(IMPR)=70.721     E(VDW )=20.180     E(CDIH)=37.044     E(NOE )=21.024     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1606.639        E(kin)=815.708       temperature=1017.306   |
 | Etotal =790.931    grad(E)=66.905     E(BOND)=264.660    E(ANGL)=379.481    |
 | E(IMPR)=73.849     E(VDW )=20.491     E(CDIH)=32.472     E(NOE )=19.979     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1629.930        E(kin)=792.792       temperature=988.726    |
 | Etotal =837.139    grad(E)=70.129     E(BOND)=293.834    E(ANGL)=393.065    |
 | E(IMPR)=81.622     E(VDW )=20.722     E(CDIH)=33.108     E(NOE )=14.788     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1626.448        E(kin)=816.029       temperature=1017.706   |
 | Etotal =810.418    grad(E)=65.961     E(BOND)=275.513    E(ANGL)=385.480    |
 | E(IMPR)=76.159     E(VDW )=21.045     E(CDIH)=31.135     E(NOE )=21.086     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1622.258        E(kin)=829.872       temperature=1034.971   |
 | Etotal =792.386    grad(E)=69.437     E(BOND)=296.602    E(ANGL)=343.089    |
 | E(IMPR)=82.956     E(VDW )=22.764     E(CDIH)=30.615     E(NOE )=16.359     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1622.112        E(kin)=815.131       temperature=1016.586   |
 | Etotal =806.981    grad(E)=70.154     E(BOND)=295.182    E(ANGL)=364.007    |
 | E(IMPR)=78.323     E(VDW )=20.554     E(CDIH)=33.975     E(NOE )=14.938     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1609.576        E(kin)=815.478       temperature=1017.019   |
 | Etotal =794.098    grad(E)=69.195     E(BOND)=278.892    E(ANGL)=375.422    |
 | E(IMPR)=63.513     E(VDW )=18.887     E(CDIH)=30.971     E(NOE )=26.412     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1615.112        E(kin)=807.413       temperature=1006.961   |
 | Etotal =807.699    grad(E)=66.580     E(BOND)=256.390    E(ANGL)=399.181    |
 | E(IMPR)=90.599     E(VDW )=18.359     E(CDIH)=29.796     E(NOE )=13.375     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1618.831        E(kin)=832.556       temperature=1038.318   |
 | Etotal =786.274    grad(E)=66.261     E(BOND)=271.279    E(ANGL)=396.325    |
 | E(IMPR)=55.564     E(VDW )=18.685     E(CDIH)=28.320     E(NOE )=16.102     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1622.132        E(kin)=765.773       temperature=955.030    |
 | Etotal =856.359    grad(E)=70.437     E(BOND)=273.000    E(ANGL)=448.405    |
 | E(IMPR)=63.842     E(VDW )=17.327     E(CDIH)=35.268     E(NOE )=18.515     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1630.991        E(kin)=860.215       temperature=1072.812   |
 | Etotal =770.776    grad(E)=67.780     E(BOND)=275.201    E(ANGL)=350.045    |
 | E(IMPR)=79.529     E(VDW )=18.554     E(CDIH)=35.785     E(NOE )=11.663     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1639.784        E(kin)=748.443       temperature=933.417    |
 | Etotal =891.341    grad(E)=72.029     E(BOND)=308.173    E(ANGL)=450.521    |
 | E(IMPR)=65.516     E(VDW )=17.724     E(CDIH)=33.128     E(NOE )=16.279     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1636.794        E(kin)=797.173       temperature=994.190    |
 | Etotal =839.622    grad(E)=68.646     E(BOND)=259.960    E(ANGL)=415.251    |
 | E(IMPR)=97.672     E(VDW )=17.368     E(CDIH)=37.191     E(NOE )=12.180     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1612.473        E(kin)=836.335       temperature=1043.030   |
 | Etotal =776.139    grad(E)=65.662     E(BOND)=273.380    E(ANGL)=362.822    |
 | E(IMPR)=70.441     E(VDW )=18.562     E(CDIH)=41.131     E(NOE )=9.803      |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1615.427        E(kin)=767.602       temperature=957.311    |
 | Etotal =847.825    grad(E)=71.124     E(BOND)=311.359    E(ANGL)=381.244    |
 | E(IMPR)=76.540     E(VDW )=19.321     E(CDIH)=40.177     E(NOE )=19.185     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1644.713        E(kin)=809.567       temperature=1009.648   |
 | Etotal =835.146    grad(E)=67.130     E(BOND)=264.883    E(ANGL)=416.386    |
 | E(IMPR)=75.155     E(VDW )=20.601     E(CDIH)=38.813     E(NOE )=19.308     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1615.159        E(kin)=800.048       temperature=997.776    |
 | Etotal =815.111    grad(E)=67.500     E(BOND)=286.651    E(ANGL)=386.470    |
 | E(IMPR)=65.516     E(VDW )=20.196     E(CDIH)=41.823     E(NOE )=14.456     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1627.534        E(kin)=773.628       temperature=964.826    |
 | Etotal =853.906    grad(E)=67.603     E(BOND)=307.495    E(ANGL)=363.644    |
 | E(IMPR)=107.635    E(VDW )=20.395     E(CDIH)=37.416     E(NOE )=17.321     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1636.625        E(kin)=769.603       temperature=959.806    |
 | Etotal =867.023    grad(E)=71.003     E(BOND)=294.097    E(ANGL)=383.362    |
 | E(IMPR)=96.002     E(VDW )=18.093     E(CDIH)=50.798     E(NOE )=24.671     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1642.983        E(kin)=800.725       temperature=998.620    |
 | Etotal =842.258    grad(E)=70.841     E(BOND)=283.831    E(ANGL)=399.833    |
 | E(IMPR)=79.840     E(VDW )=17.964     E(CDIH)=47.249     E(NOE )=13.541     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1640.059        E(kin)=784.578       temperature=978.482    |
 | Etotal =855.481    grad(E)=70.707     E(BOND)=282.384    E(ANGL)=414.145    |
 | E(IMPR)=74.116     E(VDW )=19.240     E(CDIH)=58.944     E(NOE )=6.652      |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1658.359        E(kin)=769.137       temperature=959.225    |
 | Etotal =889.222    grad(E)=73.509     E(BOND)=320.281    E(ANGL)=363.882    |
 | E(IMPR)=113.752    E(VDW )=19.252     E(CDIH)=50.297     E(NOE )=21.758     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1661.177        E(kin)=791.041       temperature=986.542    |
 | Etotal =870.136    grad(E)=73.350     E(BOND)=297.098    E(ANGL)=414.511    |
 | E(IMPR)=65.688     E(VDW )=19.886     E(CDIH)=54.224     E(NOE )=18.729     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1683.823        E(kin)=817.590       temperature=1019.654   |
 | Etotal =866.233    grad(E)=69.792     E(BOND)=314.713    E(ANGL)=358.726    |
 | E(IMPR)=77.785     E(VDW )=20.358     E(CDIH)=67.618     E(NOE )=27.032     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1663.044        E(kin)=852.437       temperature=1063.113   |
 | Etotal =810.607    grad(E)=67.617     E(BOND)=278.536    E(ANGL)=346.712    |
 | E(IMPR)=80.732     E(VDW )=21.082     E(CDIH)=65.218     E(NOE )=18.326     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1681.639        E(kin)=801.293       temperature=999.329    |
 | Etotal =880.346    grad(E)=70.733     E(BOND)=303.945    E(ANGL)=398.037    |
 | E(IMPR)=75.244     E(VDW )=21.711     E(CDIH)=64.636     E(NOE )=16.772     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1666.097        E(kin)=810.474       temperature=1010.778   |
 | Etotal =855.623    grad(E)=68.117     E(BOND)=289.897    E(ANGL)=380.933    |
 | E(IMPR)=88.434     E(VDW )=22.489     E(CDIH)=60.254     E(NOE )=13.615     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1671.966        E(kin)=805.850       temperature=1005.012   |
 | Etotal =866.116    grad(E)=70.969     E(BOND)=298.247    E(ANGL)=394.914    |
 | E(IMPR)=84.821     E(VDW )=20.960     E(CDIH)=56.969     E(NOE )=10.206     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1658.920        E(kin)=790.455       temperature=985.811    |
 | Etotal =868.465    grad(E)=74.106     E(BOND)=290.383    E(ANGL)=398.407    |
 | E(IMPR)=103.683    E(VDW )=20.496     E(CDIH)=44.360     E(NOE )=11.136     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1646.723        E(kin)=815.365       temperature=1016.878   |
 | Etotal =831.358    grad(E)=70.078     E(BOND)=286.980    E(ANGL)=386.161    |
 | E(IMPR)=82.409     E(VDW )=20.275     E(CDIH)=38.696     E(NOE )=16.837     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1657.643        E(kin)=776.959       temperature=968.980    |
 | Etotal =880.684    grad(E)=70.800     E(BOND)=318.223    E(ANGL)=397.449    |
 | E(IMPR)=82.659     E(VDW )=18.607     E(CDIH)=43.346     E(NOE )=20.401     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1641.775        E(kin)=793.096       temperature=989.105    |
 | Etotal =848.680    grad(E)=67.570     E(BOND)=283.893    E(ANGL)=389.139    |
 | E(IMPR)=96.849     E(VDW )=19.088     E(CDIH)=41.105     E(NOE )=18.606     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1668.504        E(kin)=825.202       temperature=1029.146   |
 | Etotal =843.303    grad(E)=70.236     E(BOND)=298.232    E(ANGL)=375.546    |
 | E(IMPR)=83.807     E(VDW )=17.717     E(CDIH)=47.098     E(NOE )=20.903     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1634.970        E(kin)=815.162       temperature=1016.625   |
 | Etotal =819.808    grad(E)=67.276     E(BOND)=284.835    E(ANGL)=354.042    |
 | E(IMPR)=94.761     E(VDW )=18.153     E(CDIH)=44.768     E(NOE )=23.249     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1648.935        E(kin)=820.241       temperature=1022.960   |
 | Etotal =828.693    grad(E)=68.853     E(BOND)=275.883    E(ANGL)=398.015    |
 | E(IMPR)=83.020     E(VDW )=17.840     E(CDIH)=40.223     E(NOE )=13.713     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1607.283        E(kin)=723.147       temperature=901.868    |
 | Etotal =884.136    grad(E)=70.207     E(BOND)=307.497    E(ANGL)=401.076    |
 | E(IMPR)=102.413    E(VDW )=17.480     E(CDIH)=32.627     E(NOE )=23.043     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1626.903        E(kin)=816.699       temperature=1018.542   |
 | Etotal =810.204    grad(E)=67.379     E(BOND)=258.065    E(ANGL)=404.774    |
 | E(IMPR)=82.600     E(VDW )=17.340     E(CDIH)=30.316     E(NOE )=17.110     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1621.585        E(kin)=811.469       temperature=1012.019   |
 | Etotal =810.116    grad(E)=69.501     E(BOND)=277.431    E(ANGL)=380.909    |
 | E(IMPR)=77.883     E(VDW )=16.611     E(CDIH)=34.832     E(NOE )=22.450     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1640.364        E(kin)=846.242       temperature=1055.386   |
 | Etotal =794.122    grad(E)=67.022     E(BOND)=287.215    E(ANGL)=341.954    |
 | E(IMPR)=77.817     E(VDW )=18.636     E(CDIH)=38.807     E(NOE )=29.694     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1626.523        E(kin)=742.859       temperature=926.453    |
 | Etotal =883.663    grad(E)=73.544     E(BOND)=309.940    E(ANGL)=438.786    |
 | E(IMPR)=61.519     E(VDW )=19.766     E(CDIH)=34.968     E(NOE )=18.684     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1612.966        E(kin)=822.871       temperature=1026.239   |
 | Etotal =790.096    grad(E)=70.815     E(BOND)=293.768    E(ANGL)=358.369    |
 | E(IMPR)=64.737     E(VDW )=20.818     E(CDIH)=37.468     E(NOE )=14.935     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1615.899        E(kin)=764.780       temperature=953.791    |
 | Etotal =851.119    grad(E)=72.466     E(BOND)=288.385    E(ANGL)=412.154    |
 | E(IMPR)=74.265     E(VDW )=21.434     E(CDIH)=41.974     E(NOE )=12.907     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2893.068        E(kin)=767.611       temperature=957.322    |
 | Etotal =2125.457   grad(E)=163.564    E(BOND)=316.197    E(ANGL)=1012.595   |
 | E(IMPR)=719.218    E(VDW )=21.593     E(CDIH)=38.245     E(NOE )=17.608     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1844.915        E(kin)=871.355       temperature=1086.706   |
 | Etotal =973.560    grad(E)=110.625    E(BOND)=261.337    E(ANGL)=433.674    |
 | E(IMPR)=203.717    E(VDW )=21.144     E(CDIH)=34.152     E(NOE )=19.536     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1764.767        E(kin)=818.420       temperature=1020.688   |
 | Etotal =946.347    grad(E)=103.484    E(BOND)=238.055    E(ANGL)=457.920    |
 | E(IMPR)=166.605    E(VDW )=20.624     E(CDIH)=37.906     E(NOE )=25.236     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1776.017        E(kin)=739.741       temperature=922.564    |
 | Etotal =1036.276   grad(E)=115.719    E(BOND)=318.422    E(ANGL)=472.381    |
 | E(IMPR)=159.980    E(VDW )=21.314     E(CDIH)=43.431     E(NOE )=20.748     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1747.987        E(kin)=851.470       temperature=1061.907   |
 | Etotal =896.517    grad(E)=101.614    E(BOND)=267.785    E(ANGL)=429.983    |
 | E(IMPR)=122.243    E(VDW )=21.253     E(CDIH)=36.789     E(NOE )=18.463     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1737.431        E(kin)=803.244       temperature=1001.762   |
 | Etotal =934.187    grad(E)=105.824    E(BOND)=249.521    E(ANGL)=492.489    |
 | E(IMPR)=120.214    E(VDW )=21.873     E(CDIH)=32.725     E(NOE )=17.364     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1752.086        E(kin)=816.765       temperature=1018.624   |
 | Etotal =935.321    grad(E)=102.452    E(BOND)=263.132    E(ANGL)=452.892    |
 | E(IMPR)=146.571    E(VDW )=20.224     E(CDIH)=33.337     E(NOE )=19.165     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1731.314        E(kin)=827.046       temperature=1031.446   |
 | Etotal =904.268    grad(E)=100.054    E(BOND)=284.506    E(ANGL)=418.928    |
 | E(IMPR)=127.240    E(VDW )=19.447     E(CDIH)=35.373     E(NOE )=18.773     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1743.769        E(kin)=814.894       temperature=1016.291   |
 | Etotal =928.875    grad(E)=102.993    E(BOND)=283.330    E(ANGL)=441.457    |
 | E(IMPR)=136.955    E(VDW )=19.380     E(CDIH)=33.866     E(NOE )=13.888     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1756.290        E(kin)=788.323       temperature=983.153    |
 | Etotal =967.967    grad(E)=110.632    E(BOND)=304.509    E(ANGL)=456.649    |
 | E(IMPR)=138.460    E(VDW )=18.399     E(CDIH)=40.448     E(NOE )=9.502      |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1760.271        E(kin)=739.981       temperature=922.864    |
 | Etotal =1020.289   grad(E)=112.395    E(BOND)=326.338    E(ANGL)=429.436    |
 | E(IMPR)=189.271    E(VDW )=17.149     E(CDIH)=38.620     E(NOE )=19.475     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1727.758        E(kin)=788.269       temperature=983.086    |
 | Etotal =939.489    grad(E)=103.281    E(BOND)=337.890    E(ANGL)=419.313    |
 | E(IMPR)=114.547    E(VDW )=16.019     E(CDIH)=33.740     E(NOE )=17.980     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1743.691        E(kin)=825.778       temperature=1029.865   |
 | Etotal =917.913    grad(E)=100.554    E(BOND)=283.899    E(ANGL)=414.673    |
 | E(IMPR)=145.739    E(VDW )=15.420     E(CDIH)=43.500     E(NOE )=14.682     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1728.247        E(kin)=798.543       temperature=995.899    |
 | Etotal =929.704    grad(E)=102.849    E(BOND)=311.292    E(ANGL)=401.213    |
 | E(IMPR)=145.859    E(VDW )=15.692     E(CDIH)=40.242     E(NOE )=15.406     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1733.903        E(kin)=835.508       temperature=1041.999   |
 | Etotal =898.395    grad(E)=99.655     E(BOND)=303.083    E(ANGL)=399.466    |
 | E(IMPR)=131.614    E(VDW )=15.158     E(CDIH)=38.301     E(NOE )=10.774     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1720.111        E(kin)=848.391       temperature=1058.066   |
 | Etotal =871.720    grad(E)=94.011     E(BOND)=247.418    E(ANGL)=433.553    |
 | E(IMPR)=116.478    E(VDW )=16.125     E(CDIH)=35.256     E(NOE )=22.891     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1741.967        E(kin)=841.216       temperature=1049.117   |
 | Etotal =900.751    grad(E)=97.701     E(BOND)=276.020    E(ANGL)=423.625    |
 | E(IMPR)=118.706    E(VDW )=16.817     E(CDIH)=38.814     E(NOE )=26.770     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1742.405        E(kin)=813.728       temperature=1014.837   |
 | Etotal =928.677    grad(E)=103.282    E(BOND)=292.871    E(ANGL)=416.214    |
 | E(IMPR)=135.676    E(VDW )=17.397     E(CDIH)=45.465     E(NOE )=21.054     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1744.115        E(kin)=753.397       temperature=939.595    |
 | Etotal =990.718    grad(E)=103.645    E(BOND)=284.350    E(ANGL)=489.612    |
 | E(IMPR)=141.062    E(VDW )=16.821     E(CDIH)=38.588     E(NOE )=20.284     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1749.079        E(kin)=794.146       temperature=990.415    |
 | Etotal =954.933    grad(E)=101.938    E(BOND)=342.033    E(ANGL)=398.144    |
 | E(IMPR)=133.690    E(VDW )=17.092     E(CDIH)=32.854     E(NOE )=31.120     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1747.750        E(kin)=835.101       temperature=1041.492   |
 | Etotal =912.649    grad(E)=97.836     E(BOND)=331.423    E(ANGL)=400.642    |
 | E(IMPR)=104.608    E(VDW )=16.680     E(CDIH)=37.197     E(NOE )=22.100     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1737.340        E(kin)=769.064       temperature=959.134    |
 | Etotal =968.276    grad(E)=100.520    E(BOND)=320.324    E(ANGL)=437.571    |
 | E(IMPR)=127.312    E(VDW )=16.541     E(CDIH)=42.720     E(NOE )=23.807     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1726.447        E(kin)=846.228       temperature=1055.369   |
 | Etotal =880.218    grad(E)=97.200     E(BOND)=269.103    E(ANGL)=407.752    |
 | E(IMPR)=133.528    E(VDW )=17.181     E(CDIH)=27.857     E(NOE )=24.798     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1717.109        E(kin)=822.563       temperature=1025.855   |
 | Etotal =894.546    grad(E)=97.926     E(BOND)=277.819    E(ANGL)=435.559    |
 | E(IMPR)=113.752    E(VDW )=17.090     E(CDIH)=28.961     E(NOE )=21.365     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1699.713        E(kin)=808.551       temperature=1008.380   |
 | Etotal =891.162    grad(E)=97.849     E(BOND)=294.607    E(ANGL)=427.380    |
 | E(IMPR)=111.916    E(VDW )=16.859     E(CDIH)=22.433     E(NOE )=17.967     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1715.712        E(kin)=816.684       temperature=1018.523   |
 | Etotal =899.028    grad(E)=97.984     E(BOND)=312.349    E(ANGL)=395.310    |
 | E(IMPR)=119.792    E(VDW )=16.460     E(CDIH)=26.259     E(NOE )=28.858     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1742.724        E(kin)=847.194       temperature=1056.573   |
 | Etotal =895.530    grad(E)=101.753    E(BOND)=292.336    E(ANGL)=423.187    |
 | E(IMPR)=124.913    E(VDW )=16.189     E(CDIH)=25.595     E(NOE )=13.311     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1714.364        E(kin)=775.053       temperature=966.603    |
 | Etotal =939.311    grad(E)=101.018    E(BOND)=296.405    E(ANGL)=437.322    |
 | E(IMPR)=150.034    E(VDW )=16.487     E(CDIH)=23.629     E(NOE )=15.433     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1722.243        E(kin)=832.797       temperature=1038.618   |
 | Etotal =889.447    grad(E)=93.909     E(BOND)=278.178    E(ANGL)=431.315    |
 | E(IMPR)=118.529    E(VDW )=15.690     E(CDIH)=28.271     E(NOE )=17.464     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1694.653        E(kin)=778.366       temperature=970.735    |
 | Etotal =916.287    grad(E)=93.309     E(BOND)=330.463    E(ANGL)=425.433    |
 | E(IMPR)=97.365     E(VDW )=15.257     E(CDIH)=26.016     E(NOE )=21.753     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1692.066        E(kin)=797.341       temperature=994.400    |
 | Etotal =894.725    grad(E)=95.670     E(BOND)=293.827    E(ANGL)=447.333    |
 | E(IMPR)=89.038     E(VDW )=15.166     E(CDIH)=30.255     E(NOE )=19.106     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1708.716        E(kin)=787.410       temperature=982.014    |
 | Etotal =921.306    grad(E)=99.167     E(BOND)=303.887    E(ANGL)=427.234    |
 | E(IMPR)=123.044    E(VDW )=14.437     E(CDIH)=31.818     E(NOE )=20.887     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1707.017        E(kin)=797.373       temperature=994.439    |
 | Etotal =909.645    grad(E)=95.617     E(BOND)=297.815    E(ANGL)=440.431    |
 | E(IMPR)=99.682     E(VDW )=13.926     E(CDIH)=35.907     E(NOE )=21.884     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1703.717        E(kin)=780.857       temperature=973.841    |
 | Etotal =922.860    grad(E)=97.258     E(BOND)=314.418    E(ANGL)=429.506    |
 | E(IMPR)=105.700    E(VDW )=14.962     E(CDIH)=42.536     E(NOE )=15.738     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1719.260        E(kin)=765.807       temperature=955.072    |
 | Etotal =953.453    grad(E)=99.533     E(BOND)=299.466    E(ANGL)=433.635    |
 | E(IMPR)=144.262    E(VDW )=14.956     E(CDIH)=42.251     E(NOE )=18.882     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1720.260        E(kin)=821.024       temperature=1023.936   |
 | Etotal =899.236    grad(E)=94.209     E(BOND)=282.311    E(ANGL)=441.251    |
 | E(IMPR)=103.193    E(VDW )=15.147     E(CDIH)=41.347     E(NOE )=15.987     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1704.100        E(kin)=831.871       temperature=1037.463   |
 | Etotal =872.229    grad(E)=94.532     E(BOND)=300.039    E(ANGL)=391.660    |
 | E(IMPR)=110.522    E(VDW )=14.076     E(CDIH)=37.989     E(NOE )=17.943     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1709.615        E(kin)=795.484       temperature=992.084    |
 | Etotal =914.131    grad(E)=98.808     E(BOND)=320.105    E(ANGL)=406.643    |
 | E(IMPR)=121.678    E(VDW )=13.731     E(CDIH)=34.161     E(NOE )=17.812     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1683.524        E(kin)=780.507       temperature=973.405    |
 | Etotal =903.018    grad(E)=94.339     E(BOND)=346.346    E(ANGL)=398.245    |
 | E(IMPR)=106.574    E(VDW )=15.228     E(CDIH)=29.564     E(NOE )=7.061      |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1685.377        E(kin)=798.919       temperature=996.367    |
 | Etotal =886.458    grad(E)=97.183     E(BOND)=298.325    E(ANGL)=412.522    |
 | E(IMPR)=108.133    E(VDW )=16.486     E(CDIH)=30.505     E(NOE )=20.487     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1718.108        E(kin)=809.656       temperature=1009.758   |
 | Etotal =908.452    grad(E)=95.394     E(BOND)=295.230    E(ANGL)=430.704    |
 | E(IMPR)=116.712    E(VDW )=17.493     E(CDIH)=28.758     E(NOE )=19.555     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1709.706        E(kin)=766.664       temperature=956.141    |
 | Etotal =943.042    grad(E)=97.633     E(BOND)=341.098    E(ANGL)=422.434    |
 | E(IMPR)=110.518    E(VDW )=18.051     E(CDIH)=32.475     E(NOE )=18.467     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1716.686        E(kin)=821.166       temperature=1024.113   |
 | Etotal =895.520    grad(E)=99.057     E(BOND)=299.721    E(ANGL)=395.054    |
 | E(IMPR)=128.499    E(VDW )=18.527     E(CDIH)=33.239     E(NOE )=20.479     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1712.544        E(kin)=795.821       temperature=992.503    |
 | Etotal =916.724    grad(E)=95.015     E(BOND)=311.081    E(ANGL)=436.309    |
 | E(IMPR)=96.166     E(VDW )=18.278     E(CDIH)=29.102     E(NOE )=25.787     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1703.486        E(kin)=856.502       temperature=1068.181   |
 | Etotal =846.984    grad(E)=92.260     E(BOND)=271.801    E(ANGL)=410.242    |
 | E(IMPR)=100.066    E(VDW )=18.469     E(CDIH)=33.390     E(NOE )=13.016     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1711.000        E(kin)=838.613       temperature=1045.872   |
 | Etotal =872.387    grad(E)=93.170     E(BOND)=288.410    E(ANGL)=417.880    |
 | E(IMPR)=106.071    E(VDW )=17.453     E(CDIH)=30.671     E(NOE )=11.903     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1699.642        E(kin)=834.823       temperature=1041.145   |
 | Etotal =864.819    grad(E)=91.851     E(BOND)=303.679    E(ANGL)=392.773    |
 | E(IMPR)=103.377    E(VDW )=16.368     E(CDIH)=31.417     E(NOE )=17.206     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1688.034        E(kin)=812.436       temperature=1013.225   |
 | Etotal =875.598    grad(E)=90.132     E(BOND)=294.444    E(ANGL)=411.191    |
 | E(IMPR)=102.520    E(VDW )=14.829     E(CDIH)=34.404     E(NOE )=18.210     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1703.844        E(kin)=783.663       temperature=977.341    |
 | Etotal =920.181    grad(E)=97.093     E(BOND)=300.211    E(ANGL)=427.882    |
 | E(IMPR)=119.629    E(VDW )=13.758     E(CDIH)=40.918     E(NOE )=17.783     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1699.148        E(kin)=768.875       temperature=958.898    |
 | Etotal =930.273    grad(E)=97.416     E(BOND)=318.122    E(ANGL)=429.851    |
 | E(IMPR)=105.614    E(VDW )=14.061     E(CDIH)=43.177     E(NOE )=19.449     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1714.247        E(kin)=794.582       temperature=990.958    |
 | Etotal =919.666    grad(E)=96.146     E(BOND)=304.801    E(ANGL)=419.956    |
 | E(IMPR)=119.452    E(VDW )=15.434     E(CDIH)=39.102     E(NOE )=20.920     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1731.880        E(kin)=700.695       temperature=873.868    |
 | Etotal =1031.185   grad(E)=107.052    E(BOND)=360.655    E(ANGL)=456.242    |
 | E(IMPR)=140.073    E(VDW )=15.786     E(CDIH)=42.229     E(NOE )=16.200     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1695.627        E(kin)=829.722       temperature=1034.783   |
 | Etotal =865.906    grad(E)=93.709     E(BOND)=300.843    E(ANGL)=393.239    |
 | E(IMPR)=99.858     E(VDW )=15.234     E(CDIH)=42.261     E(NOE )=14.470     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1714.746        E(kin)=790.694       temperature=986.110    |
 | Etotal =924.052    grad(E)=100.140    E(BOND)=324.338    E(ANGL)=422.363    |
 | E(IMPR)=107.809    E(VDW )=14.455     E(CDIH)=40.468     E(NOE )=14.619     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1704.915        E(kin)=790.013       temperature=985.260    |
 | Etotal =914.902    grad(E)=99.320     E(BOND)=316.070    E(ANGL)=422.927    |
 | E(IMPR)=103.522    E(VDW )=14.742     E(CDIH)=36.950     E(NOE )=20.692     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1700.544        E(kin)=769.094       temperature=959.172    |
 | Etotal =931.450    grad(E)=96.008     E(BOND)=310.660    E(ANGL)=447.717    |
 | E(IMPR)=100.540    E(VDW )=15.007     E(CDIH)=24.096     E(NOE )=33.430     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1730.257        E(kin)=792.924       temperature=988.891    |
 | Etotal =937.333    grad(E)=101.846    E(BOND)=323.290    E(ANGL)=433.369    |
 | E(IMPR)=110.487    E(VDW )=16.394     E(CDIH)=25.250     E(NOE )=28.543     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1718.410        E(kin)=776.582       temperature=968.510    |
 | Etotal =941.828    grad(E)=101.707    E(BOND)=310.426    E(ANGL)=433.414    |
 | E(IMPR)=120.017    E(VDW )=16.655     E(CDIH)=35.265     E(NOE )=26.051     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1703.418        E(kin)=809.902       temperature=1010.065   |
 | Etotal =893.515    grad(E)=96.884     E(BOND)=316.768    E(ANGL)=409.072    |
 | E(IMPR)=110.160    E(VDW )=14.915     E(CDIH)=25.687     E(NOE )=16.913     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1688.485        E(kin)=749.789       temperature=935.095    |
 | Etotal =938.696    grad(E)=98.958     E(BOND)=344.884    E(ANGL)=431.842    |
 | E(IMPR)=99.388     E(VDW )=14.959     E(CDIH)=20.531     E(NOE )=27.092     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1705.001        E(kin)=797.076       temperature=994.069    |
 | Etotal =907.924    grad(E)=98.071     E(BOND)=320.347    E(ANGL)=422.273    |
 | E(IMPR)=104.458    E(VDW )=15.802     E(CDIH)=29.228     E(NOE )=15.817     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1697.733        E(kin)=832.512       temperature=1038.263   |
 | Etotal =865.221    grad(E)=96.055     E(BOND)=288.861    E(ANGL)=407.080    |
 | E(IMPR)=106.817    E(VDW )=15.365     E(CDIH)=33.586     E(NOE )=13.512     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1706.305        E(kin)=773.768       temperature=965.001    |
 | Etotal =932.537    grad(E)=100.281    E(BOND)=315.894    E(ANGL)=426.873    |
 | E(IMPR)=123.039    E(VDW )=15.667     E(CDIH)=32.484     E(NOE )=18.580     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1684.520        E(kin)=778.308       temperature=970.663    |
 | Etotal =906.212    grad(E)=99.162     E(BOND)=280.987    E(ANGL)=446.137    |
 | E(IMPR)=122.507    E(VDW )=16.920     E(CDIH)=24.433     E(NOE )=15.228     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1703.178        E(kin)=773.544       temperature=964.721    |
 | Etotal =929.634    grad(E)=101.299    E(BOND)=305.398    E(ANGL)=461.072    |
 | E(IMPR)=108.952    E(VDW )=16.761     E(CDIH)=21.874     E(NOE )=15.577     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1705.750        E(kin)=803.157       temperature=1001.653   |
 | Etotal =902.593    grad(E)=97.121     E(BOND)=285.671    E(ANGL)=436.489    |
 | E(IMPR)=111.726    E(VDW )=15.959     E(CDIH)=28.262     E(NOE )=24.487     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1711.681        E(kin)=803.139       temperature=1001.631   |
 | Etotal =908.542    grad(E)=99.993     E(BOND)=309.302    E(ANGL)=419.410    |
 | E(IMPR)=110.003    E(VDW )=16.437     E(CDIH)=31.717     E(NOE )=21.673     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1709.682        E(kin)=768.130       temperature=957.969    |
 | Etotal =941.552    grad(E)=99.355     E(BOND)=275.592    E(ANGL)=432.575    |
 | E(IMPR)=143.167    E(VDW )=16.975     E(CDIH)=38.379     E(NOE )=34.864     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1723.767        E(kin)=777.191       temperature=969.270    |
 | Etotal =946.576    grad(E)=100.696    E(BOND)=304.972    E(ANGL)=428.337    |
 | E(IMPR)=134.009    E(VDW )=15.750     E(CDIH)=37.749     E(NOE )=25.758     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1721.038        E(kin)=800.549       temperature=998.401    |
 | Etotal =920.489    grad(E)=100.506    E(BOND)=297.047    E(ANGL)=442.355    |
 | E(IMPR)=114.176    E(VDW )=15.887     E(CDIH)=31.504     E(NOE )=19.519     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1698.535        E(kin)=765.362       temperature=954.518    |
 | Etotal =933.173    grad(E)=99.910     E(BOND)=320.069    E(ANGL)=413.959    |
 | E(IMPR)=138.658    E(VDW )=14.529     E(CDIH)=27.861     E(NOE )=18.096     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1704.875        E(kin)=732.703       temperature=913.787    |
 | Etotal =972.172    grad(E)=101.348    E(BOND)=315.524    E(ANGL)=473.450    |
 | E(IMPR)=114.170    E(VDW )=14.959     E(CDIH)=25.182     E(NOE )=28.887     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1686.871        E(kin)=840.246       temperature=1047.908   |
 | Etotal =846.625    grad(E)=94.512     E(BOND)=311.828    E(ANGL)=392.751    |
 | E(IMPR)=77.960     E(VDW )=15.422     E(CDIH)=30.315     E(NOE )=18.349     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1684.369        E(kin)=789.181       temperature=984.223    |
 | Etotal =895.188    grad(E)=97.166     E(BOND)=318.840    E(ANGL)=415.396    |
 | E(IMPR)=95.643     E(VDW )=16.585     E(CDIH)=25.969     E(NOE )=22.756     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1694.745        E(kin)=826.845       temperature=1031.196   |
 | Etotal =867.899    grad(E)=98.966     E(BOND)=280.931    E(ANGL)=410.717    |
 | E(IMPR)=114.681    E(VDW )=15.832     E(CDIH)=28.002     E(NOE )=17.735     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1693.578        E(kin)=820.768       temperature=1023.617   |
 | Etotal =872.810    grad(E)=97.851     E(BOND)=279.022    E(ANGL)=419.456    |
 | E(IMPR)=109.095    E(VDW )=16.385     E(CDIH)=32.496     E(NOE )=16.357     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1691.077        E(kin)=839.783       temperature=1047.331   |
 | Etotal =851.295    grad(E)=89.829     E(BOND)=282.830    E(ANGL)=390.781    |
 | E(IMPR)=102.481    E(VDW )=17.050     E(CDIH)=29.000     E(NOE )=29.152     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1702.021        E(kin)=828.098       temperature=1032.758   |
 | Etotal =873.923    grad(E)=103.961    E(BOND)=255.405    E(ANGL)=433.245    |
 | E(IMPR)=123.040    E(VDW )=15.862     E(CDIH)=28.157     E(NOE )=18.214     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1703.371        E(kin)=822.165       temperature=1025.359   |
 | Etotal =881.206    grad(E)=98.792     E(BOND)=327.651    E(ANGL)=364.514    |
 | E(IMPR)=125.195    E(VDW )=17.160     E(CDIH)=32.122     E(NOE )=14.564     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1694.310        E(kin)=781.925       temperature=975.173    |
 | Etotal =912.385    grad(E)=100.600    E(BOND)=322.715    E(ANGL)=405.267    |
 | E(IMPR)=120.752    E(VDW )=16.179     E(CDIH)=26.282     E(NOE )=21.190     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1697.584        E(kin)=812.945       temperature=1013.859   |
 | Etotal =884.639    grad(E)=99.957     E(BOND)=302.221    E(ANGL)=396.387    |
 | E(IMPR)=125.196    E(VDW )=16.066     E(CDIH)=26.546     E(NOE )=18.222     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1703.027        E(kin)=820.480       temperature=1023.257   |
 | Etotal =882.547    grad(E)=103.371    E(BOND)=272.118    E(ANGL)=435.304    |
 | E(IMPR)=107.029    E(VDW )=16.740     E(CDIH)=31.015     E(NOE )=20.341     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1735.283        E(kin)=782.757       temperature=976.212    |
 | Etotal =952.526    grad(E)=102.591    E(BOND)=326.091    E(ANGL)=433.437    |
 | E(IMPR)=112.038    E(VDW )=17.346     E(CDIH)=37.199     E(NOE )=26.415     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1713.249        E(kin)=782.971       temperature=976.478    |
 | Etotal =930.278    grad(E)=99.174     E(BOND)=329.239    E(ANGL)=434.540    |
 | E(IMPR)=98.149     E(VDW )=15.745     E(CDIH)=30.528     E(NOE )=22.077     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1739.157        E(kin)=782.880       temperature=976.365    |
 | Etotal =956.277    grad(E)=106.439    E(BOND)=352.447    E(ANGL)=378.820    |
 | E(IMPR)=142.456    E(VDW )=16.919     E(CDIH)=34.056     E(NOE )=31.578     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1734.536        E(kin)=770.585       temperature=961.031    |
 | Etotal =963.950    grad(E)=105.300    E(BOND)=330.386    E(ANGL)=418.522    |
 | E(IMPR)=125.846    E(VDW )=17.122     E(CDIH)=33.887     E(NOE )=38.186     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1718.622        E(kin)=822.036       temperature=1025.198   |
 | Etotal =896.586    grad(E)=99.992     E(BOND)=301.701    E(ANGL)=394.310    |
 | E(IMPR)=129.808    E(VDW )=16.737     E(CDIH)=35.003     E(NOE )=19.027     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1722.824        E(kin)=846.322       temperature=1055.486   |
 | Etotal =876.502    grad(E)=99.540     E(BOND)=252.607    E(ANGL)=415.853    |
 | E(IMPR)=126.377    E(VDW )=15.007     E(CDIH)=41.656     E(NOE )=25.002     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1723.998        E(kin)=816.159       temperature=1017.868   |
 | Etotal =907.839    grad(E)=100.181    E(BOND)=307.233    E(ANGL)=419.452    |
 | E(IMPR)=109.036    E(VDW )=14.828     E(CDIH)=40.145     E(NOE )=17.145     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1734.189        E(kin)=780.634       temperature=973.563    |
 | Etotal =953.555    grad(E)=104.049    E(BOND)=308.810    E(ANGL)=453.334    |
 | E(IMPR)=108.236    E(VDW )=15.366     E(CDIH)=49.910     E(NOE )=17.898     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1717.579        E(kin)=809.956       temperature=1010.132   |
 | Etotal =907.623    grad(E)=100.041    E(BOND)=319.302    E(ANGL)=416.375    |
 | E(IMPR)=95.041     E(VDW )=15.454     E(CDIH)=45.777     E(NOE )=15.674     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1720.252        E(kin)=767.411       temperature=957.072    |
 | Etotal =952.841    grad(E)=103.774    E(BOND)=310.028    E(ANGL)=461.357    |
 | E(IMPR)=113.558    E(VDW )=15.066     E(CDIH)=37.012     E(NOE )=15.820     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1724.629        E(kin)=822.682       temperature=1026.003   |
 | Etotal =901.947    grad(E)=99.719     E(BOND)=291.850    E(ANGL)=425.784    |
 | E(IMPR)=111.011    E(VDW )=15.730     E(CDIH)=44.428     E(NOE )=13.143     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1726.686        E(kin)=790.804       temperature=986.247    |
 | Etotal =935.882    grad(E)=99.670     E(BOND)=327.648    E(ANGL)=382.002    |
 | E(IMPR)=146.096    E(VDW )=16.756     E(CDIH)=48.657     E(NOE )=14.723     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1723.587        E(kin)=829.649       temperature=1034.693   |
 | Etotal =893.937    grad(E)=101.739    E(BOND)=319.226    E(ANGL)=381.473    |
 | E(IMPR)=106.858    E(VDW )=17.238     E(CDIH)=48.140     E(NOE )=21.003     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1718.243        E(kin)=743.424       temperature=927.157    |
 | Etotal =974.819    grad(E)=104.795    E(BOND)=334.358    E(ANGL)=426.081    |
 | E(IMPR)=148.373    E(VDW )=19.214     E(CDIH)=36.088     E(NOE )=10.705     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1703.166        E(kin)=777.409       temperature=969.541    |
 | Etotal =925.758    grad(E)=98.826     E(BOND)=310.560    E(ANGL)=398.707    |
 | E(IMPR)=142.699    E(VDW )=19.428     E(CDIH)=35.774     E(NOE )=18.589     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1712.455        E(kin)=765.224       temperature=954.345    |
 | Etotal =947.231    grad(E)=105.158    E(BOND)=345.038    E(ANGL)=401.865    |
 | E(IMPR)=119.382    E(VDW )=20.127     E(CDIH)=32.926     E(NOE )=27.892     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1699.861        E(kin)=833.500       temperature=1039.496   |
 | Etotal =866.361    grad(E)=98.241     E(BOND)=300.343    E(ANGL)=384.920    |
 | E(IMPR)=104.495    E(VDW )=19.686     E(CDIH)=38.442     E(NOE )=18.477     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1695.956        E(kin)=858.282       temperature=1070.402   |
 | Etotal =837.674    grad(E)=95.932     E(BOND)=328.837    E(ANGL)=341.391    |
 | E(IMPR)=94.553     E(VDW )=19.573     E(CDIH)=34.853     E(NOE )=18.466     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1689.632        E(kin)=786.254       temperature=980.573    |
 | Etotal =903.378    grad(E)=98.657     E(BOND)=263.134    E(ANGL)=430.155    |
 | E(IMPR)=136.787    E(VDW )=18.645     E(CDIH)=34.104     E(NOE )=20.553     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1693.005        E(kin)=782.557       temperature=975.962    |
 | Etotal =910.448    grad(E)=101.640    E(BOND)=254.957    E(ANGL)=461.085    |
 | E(IMPR)=119.029    E(VDW )=18.227     E(CDIH)=35.630     E(NOE )=21.521     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1705.229        E(kin)=803.016       temperature=1001.477   |
 | Etotal =902.212    grad(E)=101.379    E(BOND)=320.705    E(ANGL)=395.914    |
 | E(IMPR)=112.478    E(VDW )=18.449     E(CDIH)=30.840     E(NOE )=23.827     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1715.502        E(kin)=837.843       temperature=1044.912   |
 | Etotal =877.659    grad(E)=97.996     E(BOND)=292.883    E(ANGL)=394.771    |
 | E(IMPR)=120.374    E(VDW )=18.037     E(CDIH)=27.722     E(NOE )=23.872     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1713.712        E(kin)=800.312       temperature=998.104    |
 | Etotal =913.400    grad(E)=97.682     E(BOND)=289.593    E(ANGL)=427.114    |
 | E(IMPR)=118.710    E(VDW )=16.456     E(CDIH)=40.954     E(NOE )=20.573     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1694.321        E(kin)=778.826       temperature=971.308    |
 | Etotal =915.495    grad(E)=98.062     E(BOND)=306.963    E(ANGL)=413.036    |
 | E(IMPR)=125.143    E(VDW )=16.688     E(CDIH)=33.449     E(NOE )=20.216     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1699.084        E(kin)=767.260       temperature=956.884    |
 | Etotal =931.824    grad(E)=101.609    E(BOND)=340.079    E(ANGL)=404.121    |
 | E(IMPR)=123.849    E(VDW )=17.749     E(CDIH)=34.457     E(NOE )=11.569     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1706.975        E(kin)=769.133       temperature=959.221    |
 | Etotal =937.842    grad(E)=102.545    E(BOND)=307.270    E(ANGL)=441.920    |
 | E(IMPR)=121.252    E(VDW )=16.507     E(CDIH)=34.762     E(NOE )=16.131     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1689.866        E(kin)=793.029       temperature=989.022    |
 | Etotal =896.838    grad(E)=100.838    E(BOND)=283.727    E(ANGL)=426.138    |
 | E(IMPR)=127.464    E(VDW )=15.890     E(CDIH)=25.547     E(NOE )=18.072     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1691.175        E(kin)=825.137       temperature=1029.065   |
 | Etotal =866.039    grad(E)=95.005     E(BOND)=297.303    E(ANGL)=402.022    |
 | E(IMPR)=107.418    E(VDW )=16.768     E(CDIH)=24.984     E(NOE )=17.544     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1703.511        E(kin)=847.784       temperature=1057.310   |
 | Etotal =855.726    grad(E)=96.437     E(BOND)=262.180    E(ANGL)=424.700    |
 | E(IMPR)=106.128    E(VDW )=16.591     E(CDIH)=27.201     E(NOE )=18.927     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1706.377        E(kin)=814.015       temperature=1015.195   |
 | Etotal =892.362    grad(E)=99.895     E(BOND)=283.282    E(ANGL)=392.725    |
 | E(IMPR)=147.522    E(VDW )=17.492     E(CDIH)=30.214     E(NOE )=21.128     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1706.640        E(kin)=782.861       temperature=976.341    |
 | Etotal =923.778    grad(E)=95.939     E(BOND)=316.294    E(ANGL)=433.897    |
 | E(IMPR)=97.405     E(VDW )=18.493     E(CDIH)=30.620     E(NOE )=27.069     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1723.213        E(kin)=790.455       temperature=985.812    |
 | Etotal =932.758    grad(E)=99.901     E(BOND)=316.110    E(ANGL)=451.567    |
 | E(IMPR)=94.938     E(VDW )=17.783     E(CDIH)=29.139     E(NOE )=23.220     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1716.109        E(kin)=819.169       temperature=1021.622   |
 | Etotal =896.940    grad(E)=99.218     E(BOND)=272.439    E(ANGL)=449.017    |
 | E(IMPR)=109.728    E(VDW )=17.719     E(CDIH)=30.788     E(NOE )=17.248     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1724.667        E(kin)=804.564       temperature=1003.408   |
 | Etotal =920.103    grad(E)=100.142    E(BOND)=307.045    E(ANGL)=428.643    |
 | E(IMPR)=114.074    E(VDW )=18.276     E(CDIH)=39.106     E(NOE )=12.960     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1724.945        E(kin)=793.334       temperature=989.403    |
 | Etotal =931.610    grad(E)=99.969     E(BOND)=323.286    E(ANGL)=413.125    |
 | E(IMPR)=119.566    E(VDW )=20.813     E(CDIH)=37.804     E(NOE )=17.016     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1711.954        E(kin)=843.212       temperature=1051.607   |
 | Etotal =868.742    grad(E)=95.658     E(BOND)=252.809    E(ANGL)=425.954    |
 | E(IMPR)=114.011    E(VDW )=22.237     E(CDIH)=34.834     E(NOE )=18.897     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1710.199        E(kin)=802.893       temperature=1001.324   |
 | Etotal =907.306    grad(E)=97.782     E(BOND)=310.384    E(ANGL)=434.941    |
 | E(IMPR)=89.920     E(VDW )=21.969     E(CDIH)=32.866     E(NOE )=17.226     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1725.470        E(kin)=786.698       temperature=981.127    |
 | Etotal =938.772    grad(E)=101.883    E(BOND)=301.096    E(ANGL)=436.869    |
 | E(IMPR)=125.826    E(VDW )=24.674     E(CDIH)=34.657     E(NOE )=15.650     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1735.680        E(kin)=783.690       temperature=977.375    |
 | Etotal =951.990    grad(E)=100.025    E(BOND)=318.791    E(ANGL)=456.959    |
 | E(IMPR)=94.344     E(VDW )=25.608     E(CDIH)=40.097     E(NOE )=16.191     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1729.811        E(kin)=804.316       temperature=1003.098   |
 | Etotal =925.495    grad(E)=102.706    E(BOND)=301.292    E(ANGL)=430.399    |
 | E(IMPR)=113.530    E(VDW )=26.515     E(CDIH)=37.846     E(NOE )=15.913     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1725.385        E(kin)=770.879       temperature=961.398    |
 | Etotal =954.505    grad(E)=102.082    E(BOND)=288.897    E(ANGL)=461.796    |
 | E(IMPR)=121.979    E(VDW )=26.725     E(CDIH)=31.097     E(NOE )=24.012     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1727.104        E(kin)=740.790       temperature=923.872    |
 | Etotal =986.314    grad(E)=100.445    E(BOND)=326.024    E(ANGL)=472.262    |
 | E(IMPR)=99.735     E(VDW )=26.401     E(CDIH)=35.878     E(NOE )=26.015     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1728.564        E(kin)=820.745       temperature=1023.588   |
 | Etotal =907.818    grad(E)=99.455     E(BOND)=318.107    E(ANGL)=416.837    |
 | E(IMPR)=88.138     E(VDW )=27.314     E(CDIH)=34.305     E(NOE )=23.117     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1720.284        E(kin)=809.628       temperature=1009.723   |
 | Etotal =910.656    grad(E)=98.685     E(BOND)=288.352    E(ANGL)=454.069    |
 | E(IMPR)=83.486     E(VDW )=25.364     E(CDIH)=37.859     E(NOE )=21.527     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1718.989        E(kin)=826.568       temperature=1030.850   |
 | Etotal =892.421    grad(E)=95.932     E(BOND)=309.358    E(ANGL)=407.236    |
 | E(IMPR)=88.465     E(VDW )=24.204     E(CDIH)=36.878     E(NOE )=26.280     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1723.857        E(kin)=780.270       temperature=973.110    |
 | Etotal =943.587    grad(E)=101.812    E(BOND)=341.641    E(ANGL)=412.721    |
 | E(IMPR)=110.514    E(VDW )=22.789     E(CDIH)=27.844     E(NOE )=28.078     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1721.522        E(kin)=838.647       temperature=1045.914   |
 | Etotal =882.875    grad(E)=93.696     E(BOND)=287.717    E(ANGL)=413.491    |
 | E(IMPR)=95.317     E(VDW )=21.597     E(CDIH)=29.740     E(NOE )=35.013     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1729.520        E(kin)=815.897       temperature=1017.542   |
 | Etotal =913.623    grad(E)=100.331    E(BOND)=309.188    E(ANGL)=407.617    |
 | E(IMPR)=125.961    E(VDW )=20.658     E(CDIH)=28.556     E(NOE )=21.644     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1706.701        E(kin)=783.991       temperature=977.750    |
 | Etotal =922.710    grad(E)=101.022    E(BOND)=266.838    E(ANGL)=473.668    |
 | E(IMPR)=115.993    E(VDW )=19.468     E(CDIH)=27.720     E(NOE )=19.023     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1688.410        E(kin)=773.307       temperature=964.425    |
 | Etotal =915.103    grad(E)=100.098    E(BOND)=314.332    E(ANGL)=408.679    |
 | E(IMPR)=134.392    E(VDW )=20.116     E(CDIH)=24.806     E(NOE )=12.778     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1676.536        E(kin)=759.752       temperature=947.520    |
 | Etotal =916.785    grad(E)=100.956    E(BOND)=337.793    E(ANGL)=424.550    |
 | E(IMPR)=99.199     E(VDW )=18.558     E(CDIH)=26.527     E(NOE )=10.157     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1693.180        E(kin)=813.585       temperature=1014.658   |
 | Etotal =879.595    grad(E)=97.911     E(BOND)=364.159    E(ANGL)=354.473    |
 | E(IMPR)=103.694    E(VDW )=18.417     E(CDIH)=27.317     E(NOE )=11.536     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2672.773        E(kin)=779.018       temperature=971.548    |
 | Etotal =1893.755   grad(E)=109.387    E(BOND)=328.679    E(ANGL)=403.642    |
 | E(IMPR)=125.942    E(VDW )=12.465     E(CDIH)=1004.567   E(NOE )=18.461     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1490.300        E(kin)=746.407       temperature=930.877    |
 | Etotal =743.893    grad(E)=80.641     E(BOND)=201.364    E(ANGL)=328.312    |
 | E(IMPR)=66.915     E(VDW )=14.850     E(CDIH)=49.522     E(NOE )=82.932     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.979871     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1495.502        E(kin)=746.407       temperature=930.877    |
 | Etotal =749.095    grad(E)=80.644     E(BOND)=201.364    E(ANGL)=328.312    |
 | E(IMPR)=66.915     E(VDW )=20.051     E(CDIH)=49.522     E(NOE )=82.932     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1511.665        E(kin)=727.120       temperature=906.824    |
 | Etotal =784.545    grad(E)=76.503     E(BOND)=215.985    E(ANGL)=344.639    |
 | E(IMPR)=89.985     E(VDW )=15.031     E(CDIH)=45.135     E(NOE )=73.771     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00758     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1516.711        E(kin)=727.120       temperature=906.824    |
 | Etotal =789.591    grad(E)=76.503     E(BOND)=215.985    E(ANGL)=344.639    |
 | E(IMPR)=89.985     E(VDW )=20.077     E(CDIH)=45.135     E(NOE )=73.771     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1411.118        E(kin)=726.595       temperature=906.169    |
 | Etotal =684.523    grad(E)=74.557     E(BOND)=174.343    E(ANGL)=288.386    |
 | E(IMPR)=106.771    E(VDW )=16.435     E(CDIH)=48.224     E(NOE )=50.363     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06608     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1416.425        E(kin)=726.595       temperature=906.169    |
 | Etotal =689.830    grad(E)=74.559     E(BOND)=174.343    E(ANGL)=288.386    |
 | E(IMPR)=106.771    E(VDW )=21.743     E(CDIH)=48.224     E(NOE )=50.363     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1356.666        E(kin)=627.760       temperature=782.908    |
 | Etotal =728.906    grad(E)=81.688     E(BOND)=200.461    E(ANGL)=340.844    |
 | E(IMPR)=67.905     E(VDW )=21.831     E(CDIH)=19.275     E(NOE )=78.589     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.978635     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1363.758        E(kin)=627.760       temperature=782.908    |
 | Etotal =735.997    grad(E)=81.691     E(BOND)=200.461    E(ANGL)=340.844    |
 | E(IMPR)=67.905     E(VDW )=28.922     E(CDIH)=19.275     E(NOE )=78.589     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1312.608        E(kin)=598.426       temperature=746.324    |
 | Etotal =714.182    grad(E)=85.065     E(BOND)=187.970    E(ANGL)=321.797    |
 | E(IMPR)=89.429     E(VDW )=28.261     E(CDIH)=20.141     E(NOE )=66.584     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995098     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1321.734        E(kin)=598.426       temperature=746.324    |
 | Etotal =723.308    grad(E)=85.068     E(BOND)=187.970    E(ANGL)=321.797    |
 | E(IMPR)=89.429     E(VDW )=37.387     E(CDIH)=20.141     E(NOE )=66.584     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1255.982        E(kin)=553.454       temperature=690.237    |
 | Etotal =702.528    grad(E)=78.482     E(BOND)=190.285    E(ANGL)=315.751    |
 | E(IMPR)=74.925     E(VDW )=28.974     E(CDIH)=59.132     E(NOE )=33.462     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986053     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1264.844        E(kin)=553.454       temperature=690.237    |
 | Etotal =711.390    grad(E)=78.483     E(BOND)=190.285    E(ANGL)=315.751    |
 | E(IMPR)=74.925     E(VDW )=37.836     E(CDIH)=59.132     E(NOE )=33.462     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1129.525        E(kin)=503.955       temperature=628.505    |
 | Etotal =625.570    grad(E)=72.326     E(BOND)=185.994    E(ANGL)=265.564    |
 | E(IMPR)=75.634     E(VDW )=23.913     E(CDIH)=31.702     E(NOE )=42.764     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.966930     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1136.091        E(kin)=503.955       temperature=628.505    |
 | Etotal =632.136    grad(E)=72.333     E(BOND)=185.994    E(ANGL)=265.564    |
 | E(IMPR)=75.634     E(VDW )=30.479     E(CDIH)=31.702     E(NOE )=42.764     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1066.914        E(kin)=475.452       temperature=592.958    |
 | Etotal =591.462    grad(E)=74.658     E(BOND)=174.653    E(ANGL)=247.911    |
 | E(IMPR)=65.432     E(VDW )=30.870     E(CDIH)=32.517     E(NOE )=40.080     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988263     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1075.520        E(kin)=475.452       temperature=592.958    |
 | Etotal =600.068    grad(E)=74.680     E(BOND)=174.653    E(ANGL)=247.911    |
 | E(IMPR)=65.432     E(VDW )=39.476     E(CDIH)=32.517     E(NOE )=40.080     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=986.904         E(kin)=433.482       temperature=540.615    |
 | Etotal =553.422    grad(E)=71.277     E(BOND)=150.962    E(ANGL)=220.337    |
 | E(IMPR)=76.092     E(VDW )=27.528     E(CDIH)=14.115     E(NOE )=64.388     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982936     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=993.700         E(kin)=433.482       temperature=540.615    |
 | Etotal =560.218    grad(E)=71.289     E(BOND)=150.962    E(ANGL)=220.337    |
 | E(IMPR)=76.092     E(VDW )=34.325     E(CDIH)=14.115     E(NOE )=64.388     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=903.908         E(kin)=400.636       temperature=499.651    |
 | Etotal =503.273    grad(E)=68.936     E(BOND)=136.488    E(ANGL)=213.468    |
 | E(IMPR)=55.700     E(VDW )=20.048     E(CDIH)=22.931     E(NOE )=54.639     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999301     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=907.919         E(kin)=400.636       temperature=499.651    |
 | Etotal =507.283    grad(E)=68.941     E(BOND)=136.488    E(ANGL)=213.468    |
 | E(IMPR)=55.700     E(VDW )=24.058     E(CDIH)=22.931     E(NOE )=54.639     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=856.555         E(kin)=362.282       temperature=451.818    |
 | Etotal =494.273    grad(E)=68.670     E(BOND)=129.290    E(ANGL)=205.825    |
 | E(IMPR)=65.821     E(VDW )=25.862     E(CDIH)=20.545     E(NOE )=46.931     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00404     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=861.751         E(kin)=362.282       temperature=451.818    |
 | Etotal =499.469    grad(E)=68.680     E(BOND)=129.290    E(ANGL)=205.825    |
 | E(IMPR)=65.821     E(VDW )=31.058     E(CDIH)=20.545     E(NOE )=46.931     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=736.143         E(kin)=323.818       temperature=403.847    |
 | Etotal =412.326    grad(E)=60.250     E(BOND)=100.260    E(ANGL)=173.910    |
 | E(IMPR)=40.148     E(VDW )=24.445     E(CDIH)=16.298     E(NOE )=57.266     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00962     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=739.847         E(kin)=323.818       temperature=403.847    |
 | Etotal =416.029    grad(E)=60.256     E(BOND)=100.260    E(ANGL)=173.910    |
 | E(IMPR)=40.148     E(VDW )=28.148     E(CDIH)=16.298     E(NOE )=57.266     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=671.676         E(kin)=285.848       temperature=356.494    |
 | Etotal =385.828    grad(E)=58.361     E(BOND)=107.853    E(ANGL)=144.684    |
 | E(IMPR)=46.373     E(VDW )=19.224     E(CDIH)=11.474     E(NOE )=56.221     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01855     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=673.784         E(kin)=285.848       temperature=356.494    |
 | Etotal =387.936    grad(E)=58.377     E(BOND)=107.853    E(ANGL)=144.684    |
 | E(IMPR)=46.373     E(VDW )=21.331     E(CDIH)=11.474     E(NOE )=56.221     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=590.386         E(kin)=242.667       temperature=302.641    |
 | Etotal =347.719    grad(E)=55.044     E(BOND)=80.448     E(ANGL)=140.318    |
 | E(IMPR)=39.462     E(VDW )=16.349     E(CDIH)=14.123     E(NOE )=57.019     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00880     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=590.619         E(kin)=242.667       temperature=302.641    |
 | Etotal =347.952    grad(E)=55.070     E(BOND)=80.448     E(ANGL)=140.318    |
 | E(IMPR)=39.462     E(VDW )=16.582     E(CDIH)=14.123     E(NOE )=57.019     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=521.409         E(kin)=211.548       temperature=263.831    |
 | Etotal =309.860    grad(E)=51.173     E(BOND)=67.125     E(ANGL)=122.208    |
 | E(IMPR)=31.011     E(VDW )=20.038     E(CDIH)=11.494     E(NOE )=57.984     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05533     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=522.991         E(kin)=211.548       temperature=263.831    |
 | Etotal =311.442    grad(E)=51.227     E(BOND)=67.125     E(ANGL)=122.208    |
 | E(IMPR)=31.011     E(VDW )=21.620     E(CDIH)=11.494     E(NOE )=57.984     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=434.121         E(kin)=162.478       temperature=202.634    |
 | Etotal =271.642    grad(E)=47.596     E(BOND)=63.150     E(ANGL)=100.253    |
 | E(IMPR)=24.197     E(VDW )=8.457      E(CDIH)=8.913      E(NOE )=66.671     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01317     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=432.693         E(kin)=162.478       temperature=202.634    |
 | Etotal =270.215    grad(E)=47.630     E(BOND)=63.150     E(ANGL)=100.253    |
 | E(IMPR)=24.197     E(VDW )=7.030      E(CDIH)=8.913      E(NOE )=66.671     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=347.349         E(kin)=118.041       temperature=147.215    |
 | Etotal =229.308    grad(E)=41.104     E(BOND)=50.178     E(ANGL)=74.896     |
 | E(IMPR)=19.115     E(VDW )=7.348      E(CDIH)=16.662     E(NOE )=61.108     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.981431     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=345.865         E(kin)=118.041       temperature=147.215    |
 | Etotal =227.823    grad(E)=41.117     E(BOND)=50.178     E(ANGL)=74.896     |
 | E(IMPR)=19.115     E(VDW )=5.864      E(CDIH)=16.662     E(NOE )=61.108     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=264.546         E(kin)=82.849        temperature=103.325    |
 | Etotal =181.697    grad(E)=34.475     E(BOND)=31.021     E(ANGL)=61.996     |
 | E(IMPR)=13.051     E(VDW )=4.026      E(CDIH)=12.953     E(NOE )=58.651     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03325     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =131.079    grad(E)=3.275      E(BOND)=5.355      E(ANGL)=23.384     |
 | E(IMPR)=3.930      E(VDW )=28.911     E(CDIH)=11.682     E(NOE )=57.816     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =126.105    grad(E)=1.334      E(BOND)=4.682      E(ANGL)=21.650     |
 | E(IMPR)=3.535      E(VDW )=25.785     E(CDIH)=10.207     E(NOE )=60.246     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =123.804    grad(E)=1.676      E(BOND)=4.807      E(ANGL)=20.921     |
 | E(IMPR)=3.594      E(VDW )=23.812     E(CDIH)=9.930      E(NOE )=60.741     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.491    grad(E)=2.011      E(BOND)=4.542      E(ANGL)=20.030     |
 | E(IMPR)=3.467      E(VDW )=22.417     E(CDIH)=10.348     E(NOE )=60.687     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.730    grad(E)=1.348      E(BOND)=4.461      E(ANGL)=19.698     |
 | E(IMPR)=3.412      E(VDW )=20.891     E(CDIH)=10.667     E(NOE )=60.601     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.402    grad(E)=1.802      E(BOND)=4.378      E(ANGL)=19.554     |
 | E(IMPR)=3.498      E(VDW )=19.131     E(CDIH)=10.700     E(NOE )=61.141     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0001 -----------------------
 | Etotal =117.238    grad(E)=1.245      E(BOND)=4.101      E(ANGL)=19.351     |
 | E(IMPR)=3.349      E(VDW )=17.669     E(CDIH)=10.396     E(NOE )=62.372     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.015    grad(E)=1.216      E(BOND)=3.973      E(ANGL)=19.278     |
 | E(IMPR)=3.199      E(VDW )=16.849     E(CDIH)=10.428     E(NOE )=62.289     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.129    grad(E)=0.937      E(BOND)=3.600      E(ANGL)=18.797     |
 | E(IMPR)=3.042      E(VDW )=16.956     E(CDIH)=10.549     E(NOE )=62.184     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.415    grad(E)=0.750      E(BOND)=3.810      E(ANGL)=18.637     |
 | E(IMPR)=3.031      E(VDW )=16.879     E(CDIH)=10.571     E(NOE )=61.487     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.762    grad(E)=0.771      E(BOND)=3.860      E(ANGL)=18.485     |
 | E(IMPR)=3.300      E(VDW )=16.554     E(CDIH)=10.499     E(NOE )=61.064     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.298    grad(E)=0.843      E(BOND)=3.935      E(ANGL)=18.390     |
 | E(IMPR)=3.184      E(VDW )=16.207     E(CDIH)=10.323     E(NOE )=61.258     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.784    grad(E)=0.681      E(BOND)=3.692      E(ANGL)=18.176     |
 | E(IMPR)=3.323      E(VDW )=16.365     E(CDIH)=10.508     E(NOE )=60.720     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.276    grad(E)=0.787      E(BOND)=3.613      E(ANGL)=18.774     |
 | E(IMPR)=3.280      E(VDW )=15.780     E(CDIH)=10.682     E(NOE )=60.149     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.796    grad(E)=0.726      E(BOND)=3.550      E(ANGL)=18.973     |
 | E(IMPR)=3.350      E(VDW )=15.792     E(CDIH)=10.275     E(NOE )=59.855     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.397    grad(E)=0.481      E(BOND)=3.726      E(ANGL)=18.947     |
 | E(IMPR)=3.415      E(VDW )=15.674     E(CDIH)=10.224     E(NOE )=59.411     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.167    grad(E)=0.533      E(BOND)=3.591      E(ANGL)=18.660     |
 | E(IMPR)=3.480      E(VDW )=15.834     E(CDIH)=10.399     E(NOE )=59.203     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.909    grad(E)=0.441      E(BOND)=3.642      E(ANGL)=18.332     |
 | E(IMPR)=3.422      E(VDW )=15.833     E(CDIH)=10.602     E(NOE )=59.078     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.709    grad(E)=0.488      E(BOND)=3.557      E(ANGL)=18.114     |
 | E(IMPR)=3.373      E(VDW )=15.648     E(CDIH)=10.686     E(NOE )=59.331     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.419    grad(E)=0.528      E(BOND)=3.621      E(ANGL)=18.293     |
 | E(IMPR)=3.278      E(VDW )=15.388     E(CDIH)=10.155     E(NOE )=59.683     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.162    grad(E)=0.586      E(BOND)=3.501      E(ANGL)=18.290     |
 | E(IMPR)=3.301      E(VDW )=15.142     E(CDIH)=9.884      E(NOE )=60.044     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.996    grad(E)=0.418      E(BOND)=3.467      E(ANGL)=18.088     |
 | E(IMPR)=3.170      E(VDW )=15.225     E(CDIH)=10.028     E(NOE )=60.017     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.739    grad(E)=0.662      E(BOND)=3.499      E(ANGL)=17.787     |
 | E(IMPR)=3.191      E(VDW )=15.323     E(CDIH)=10.328     E(NOE )=59.610     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.471    grad(E)=0.414      E(BOND)=3.478      E(ANGL)=17.727     |
 | E(IMPR)=3.199      E(VDW )=15.091     E(CDIH)=10.546     E(NOE )=59.430     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.290    grad(E)=0.445      E(BOND)=3.540      E(ANGL)=18.034     |
 | E(IMPR)=3.259      E(VDW )=14.766     E(CDIH)=10.426     E(NOE )=59.265     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.141    grad(E)=0.442      E(BOND)=3.508      E(ANGL)=18.454     |
 | E(IMPR)=3.212      E(VDW )=14.542     E(CDIH)=10.266     E(NOE )=59.159     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.899    grad(E)=0.591      E(BOND)=3.411      E(ANGL)=18.593     |
 | E(IMPR)=3.182      E(VDW )=14.572     E(CDIH)=10.317     E(NOE )=58.823     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.634    grad(E)=0.517      E(BOND)=3.281      E(ANGL)=18.611     |
 | E(IMPR)=3.277      E(VDW )=14.602     E(CDIH)=10.486     E(NOE )=58.376     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.541    grad(E)=0.371      E(BOND)=3.331      E(ANGL)=18.697     |
 | E(IMPR)=3.272      E(VDW )=14.481     E(CDIH)=10.503     E(NOE )=58.257     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.351    grad(E)=0.424      E(BOND)=3.432      E(ANGL)=18.422     |
 | E(IMPR)=3.240      E(VDW )=14.511     E(CDIH)=10.686     E(NOE )=58.060     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.245    grad(E)=0.316      E(BOND)=3.389      E(ANGL)=18.277     |
 | E(IMPR)=3.228      E(VDW )=14.546     E(CDIH)=10.814     E(NOE )=57.991     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.076    grad(E)=0.325      E(BOND)=3.364      E(ANGL)=18.357     |
 | E(IMPR)=3.291      E(VDW )=14.479     E(CDIH)=11.018     E(NOE )=57.568     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =107.976    grad(E)=0.284      E(BOND)=3.313      E(ANGL)=18.495     |
 | E(IMPR)=3.297      E(VDW )=14.308     E(CDIH)=11.010     E(NOE )=57.554     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =107.916    grad(E)=0.198      E(BOND)=3.323      E(ANGL)=18.536     |
 | E(IMPR)=3.282      E(VDW )=14.308     E(CDIH)=11.063     E(NOE )=57.404     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =107.865    grad(E)=0.294      E(BOND)=3.324      E(ANGL)=18.440     |
 | E(IMPR)=3.258      E(VDW )=14.426     E(CDIH)=11.184     E(NOE )=57.232     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =107.780    grad(E)=0.294      E(BOND)=3.379      E(ANGL)=18.196     |
 | E(IMPR)=3.294      E(VDW )=14.479     E(CDIH)=11.394     E(NOE )=57.039     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =107.684    grad(E)=0.376      E(BOND)=3.427      E(ANGL)=18.094     |
 | E(IMPR)=3.223      E(VDW )=14.396     E(CDIH)=11.416     E(NOE )=57.129     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =107.597    grad(E)=0.359      E(BOND)=3.357      E(ANGL)=18.145     |
 | E(IMPR)=3.188      E(VDW )=14.262     E(CDIH)=11.325     E(NOE )=57.321     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =107.555    grad(E)=0.217      E(BOND)=3.343      E(ANGL)=18.161     |
 | E(IMPR)=3.231      E(VDW )=14.191     E(CDIH)=11.263     E(NOE )=57.366     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =107.507    grad(E)=0.209      E(BOND)=3.235      E(ANGL)=18.212     |
 | E(IMPR)=3.225      E(VDW )=14.160     E(CDIH)=11.232     E(NOE )=57.442     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.084 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.084  E(NOE)=  41.722

 NOEPRI: RMS diff. =   0.084,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.084,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.838464E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.295  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.770
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.270  Energy=    0.034 C=    1.000 Equil=  -31.762 Delta=  -10.492
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.772
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.77166     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.003
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.344868E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.491
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.490992     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.385
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.384811     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_69.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_69.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    70.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.174487927E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.41258      0.07039      0.19971
         ang. mom. [amu A/ps]  : -22855.92024  81521.78445 -69082.89921
         kin. ener. [Kcal/mol] :      6.91341
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1570.609        E(kin)=791.081       temperature=986.593    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1951.267        E(kin)=831.433       temperature=1036.917   |
 | Etotal =1119.834   grad(E)=59.429     E(BOND)=211.510    E(ANGL)=360.167    |
 | E(IMPR)=103.956    E(VDW )=10.720     E(CDIH)=137.783    E(NOE )=295.697    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1874.640        E(kin)=815.997       temperature=1017.667   |
 | Etotal =1058.643   grad(E)=58.973     E(BOND)=235.075    E(ANGL)=382.324    |
 | E(IMPR)=114.053    E(VDW )=12.616     E(CDIH)=93.857     E(NOE )=220.718    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1749.621        E(kin)=807.887       temperature=1007.552   |
 | Etotal =941.734    grad(E)=55.263     E(BOND)=200.101    E(ANGL)=340.901    |
 | E(IMPR)=90.807     E(VDW )=15.012     E(CDIH)=88.936     E(NOE )=205.978    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1728.121        E(kin)=739.768       temperature=922.597    |
 | Etotal =988.353    grad(E)=60.694     E(BOND)=216.589    E(ANGL)=397.374    |
 | E(IMPR)=77.767     E(VDW )=14.945     E(CDIH)=103.389    E(NOE )=178.289    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1722.193        E(kin)=791.546       temperature=987.172    |
 | Etotal =930.647    grad(E)=56.848     E(BOND)=193.001    E(ANGL)=370.899    |
 | E(IMPR)=81.876     E(VDW )=15.962     E(CDIH)=84.657     E(NOE )=184.251    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1705.876        E(kin)=804.474       temperature=1003.296   |
 | Etotal =901.401    grad(E)=55.164     E(BOND)=203.721    E(ANGL)=350.871    |
 | E(IMPR)=105.356    E(VDW )=19.877     E(CDIH)=82.983     E(NOE )=138.593    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1665.938        E(kin)=801.295       temperature=999.330    |
 | Etotal =864.644    grad(E)=57.509     E(BOND)=192.401    E(ANGL)=348.758    |
 | E(IMPR)=80.981     E(VDW )=19.475     E(CDIH)=93.781     E(NOE )=129.248    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1683.215        E(kin)=748.673       temperature=933.704    |
 | Etotal =934.542    grad(E)=57.107     E(BOND)=217.353    E(ANGL)=381.791    |
 | E(IMPR)=76.647     E(VDW )=20.250     E(CDIH)=108.739    E(NOE )=129.761    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1668.275        E(kin)=818.928       temperature=1021.321   |
 | Etotal =849.347    grad(E)=53.902     E(BOND)=204.769    E(ANGL)=330.534    |
 | E(IMPR)=85.927     E(VDW )=23.100     E(CDIH)=116.909    E(NOE )=88.107     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1603.983        E(kin)=817.975       temperature=1020.134   |
 | Etotal =786.008    grad(E)=54.523     E(BOND)=191.191    E(ANGL)=358.767    |
 | E(IMPR)=60.654     E(VDW )=25.985     E(CDIH)=111.373    E(NOE )=38.037     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1646.517        E(kin)=822.701       temperature=1026.028   |
 | Etotal =823.815    grad(E)=52.653     E(BOND)=166.740    E(ANGL)=403.008    |
 | E(IMPR)=93.203     E(VDW )=29.300     E(CDIH)=92.376     E(NOE )=39.188     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1649.963        E(kin)=812.405       temperature=1013.186   |
 | Etotal =837.558    grad(E)=56.250     E(BOND)=186.059    E(ANGL)=387.026    |
 | E(IMPR)=72.419     E(VDW )=29.530     E(CDIH)=116.818    E(NOE )=45.707     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1633.263        E(kin)=812.458       temperature=1013.253   |
 | Etotal =820.805    grad(E)=52.981     E(BOND)=184.827    E(ANGL)=377.035    |
 | E(IMPR)=78.079     E(VDW )=24.804     E(CDIH)=96.240     E(NOE )=59.821     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1564.950        E(kin)=805.205       temperature=1004.207   |
 | Etotal =759.745    grad(E)=54.017     E(BOND)=183.094    E(ANGL)=364.520    |
 | E(IMPR)=84.368     E(VDW )=21.177     E(CDIH)=74.440     E(NOE )=32.146     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1558.458        E(kin)=803.853       temperature=1002.521   |
 | Etotal =754.605    grad(E)=55.161     E(BOND)=201.386    E(ANGL)=335.793    |
 | E(IMPR)=98.671     E(VDW )=19.355     E(CDIH)=70.995     E(NOE )=28.405     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1593.052        E(kin)=778.884       temperature=971.380    |
 | Etotal =814.168    grad(E)=55.635     E(BOND)=181.401    E(ANGL)=419.102    |
 | E(IMPR)=100.825    E(VDW )=16.780     E(CDIH)=67.575     E(NOE )=28.485     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1540.612        E(kin)=823.053       temperature=1026.466   |
 | Etotal =717.559    grad(E)=55.376     E(BOND)=204.881    E(ANGL)=324.439    |
 | E(IMPR)=81.120     E(VDW )=15.919     E(CDIH)=68.226     E(NOE )=22.975     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1579.705        E(kin)=793.162       temperature=989.188    |
 | Etotal =786.542    grad(E)=53.476     E(BOND)=172.869    E(ANGL)=372.338    |
 | E(IMPR)=105.106    E(VDW )=16.127     E(CDIH)=68.048     E(NOE )=52.054     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1543.806        E(kin)=790.223       temperature=985.523    |
 | Etotal =753.583    grad(E)=54.150     E(BOND)=209.671    E(ANGL)=361.267    |
 | E(IMPR)=62.666     E(VDW )=18.458     E(CDIH)=70.705     E(NOE )=30.816     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1614.857        E(kin)=785.412       temperature=979.523    |
 | Etotal =829.444    grad(E)=57.791     E(BOND)=193.830    E(ANGL)=407.906    |
 | E(IMPR)=91.603     E(VDW )=22.606     E(CDIH)=71.705     E(NOE )=41.795     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1614.498        E(kin)=789.194       temperature=984.239    |
 | Etotal =825.303    grad(E)=56.143     E(BOND)=221.915    E(ANGL)=338.867    |
 | E(IMPR)=98.583     E(VDW )=25.107     E(CDIH)=74.037     E(NOE )=66.795     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1609.261        E(kin)=812.710       temperature=1013.567   |
 | Etotal =796.551    grad(E)=52.993     E(BOND)=184.953    E(ANGL)=379.197    |
 | E(IMPR)=102.549    E(VDW )=26.031     E(CDIH)=75.846     E(NOE )=27.975     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1591.069        E(kin)=823.490       temperature=1027.011   |
 | Etotal =767.579    grad(E)=53.685     E(BOND)=190.819    E(ANGL)=380.596    |
 | E(IMPR)=89.036     E(VDW )=21.866     E(CDIH)=71.304     E(NOE )=13.958     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1580.803        E(kin)=792.404       temperature=988.243    |
 | Etotal =788.399    grad(E)=57.567     E(BOND)=214.520    E(ANGL)=338.898    |
 | E(IMPR)=108.985    E(VDW )=20.411     E(CDIH)=64.554     E(NOE )=41.031     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1592.310        E(kin)=792.698       temperature=988.609    |
 | Etotal =799.612    grad(E)=58.927     E(BOND)=199.333    E(ANGL)=387.935    |
 | E(IMPR)=81.515     E(VDW )=20.635     E(CDIH)=72.307     E(NOE )=37.887     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1574.261        E(kin)=796.062       temperature=992.805    |
 | Etotal =778.198    grad(E)=55.391     E(BOND)=205.253    E(ANGL)=374.412    |
 | E(IMPR)=76.945     E(VDW )=19.367     E(CDIH)=72.363     E(NOE )=29.858     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1593.812        E(kin)=797.843       temperature=995.026    |
 | Etotal =795.968    grad(E)=57.573     E(BOND)=187.434    E(ANGL)=365.330    |
 | E(IMPR)=112.351    E(VDW )=20.432     E(CDIH)=81.820     E(NOE )=28.601     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1581.590        E(kin)=838.632       temperature=1045.896   |
 | Etotal =742.958    grad(E)=55.906     E(BOND)=199.886    E(ANGL)=348.461    |
 | E(IMPR)=90.350     E(VDW )=22.876     E(CDIH)=61.923     E(NOE )=19.461     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1564.959        E(kin)=803.511       temperature=1002.094   |
 | Etotal =761.448    grad(E)=58.576     E(BOND)=209.465    E(ANGL)=340.878    |
 | E(IMPR)=99.281     E(VDW )=24.651     E(CDIH)=62.387     E(NOE )=24.786     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1576.285        E(kin)=799.935       temperature=997.635    |
 | Etotal =776.349    grad(E)=59.056     E(BOND)=196.298    E(ANGL)=379.449    |
 | E(IMPR)=71.430     E(VDW )=28.302     E(CDIH)=71.017     E(NOE )=29.854     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1536.144        E(kin)=816.175       temperature=1017.889   |
 | Etotal =719.968    grad(E)=57.226     E(BOND)=191.598    E(ANGL)=357.138    |
 | E(IMPR)=61.432     E(VDW )=33.166     E(CDIH)=51.925     E(NOE )=24.709     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1542.314        E(kin)=813.879       temperature=1015.024   |
 | Etotal =728.435    grad(E)=57.674     E(BOND)=203.851    E(ANGL)=351.630    |
 | E(IMPR)=73.096     E(VDW )=37.281     E(CDIH)=47.895     E(NOE )=14.681     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1563.333        E(kin)=779.715       temperature=972.417    |
 | Etotal =783.618    grad(E)=59.326     E(BOND)=222.521    E(ANGL)=364.304    |
 | E(IMPR)=71.771     E(VDW )=39.610     E(CDIH)=57.218     E(NOE )=28.194     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1571.529        E(kin)=800.207       temperature=997.975    |
 | Etotal =771.322    grad(E)=57.037     E(BOND)=215.190    E(ANGL)=379.218    |
 | E(IMPR)=65.929     E(VDW )=38.810     E(CDIH)=45.661     E(NOE )=26.515     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1579.568        E(kin)=807.243       temperature=1006.749   |
 | Etotal =772.325    grad(E)=56.532     E(BOND)=222.302    E(ANGL)=337.313    |
 | E(IMPR)=106.987    E(VDW )=41.821     E(CDIH)=39.629     E(NOE )=24.273     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1604.698        E(kin)=807.171       temperature=1006.660   |
 | Etotal =797.526    grad(E)=58.616     E(BOND)=233.756    E(ANGL)=359.516    |
 | E(IMPR)=94.863     E(VDW )=37.064     E(CDIH)=33.754     E(NOE )=38.573     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1587.742        E(kin)=786.914       temperature=981.396    |
 | Etotal =800.827    grad(E)=56.361     E(BOND)=224.701    E(ANGL)=348.238    |
 | E(IMPR)=117.167    E(VDW )=36.713     E(CDIH)=32.590     E(NOE )=41.420     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1618.099        E(kin)=768.155       temperature=958.000    |
 | Etotal =849.944    grad(E)=61.273     E(BOND)=220.431    E(ANGL)=416.644    |
 | E(IMPR)=107.281    E(VDW )=37.933     E(CDIH)=32.283     E(NOE )=35.372     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1614.306        E(kin)=806.909       temperature=1006.333   |
 | Etotal =807.397    grad(E)=56.549     E(BOND)=211.966    E(ANGL)=386.965    |
 | E(IMPR)=96.022     E(VDW )=37.814     E(CDIH)=36.721     E(NOE )=37.909     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1593.456        E(kin)=813.692       temperature=1014.792   |
 | Etotal =779.764    grad(E)=58.728     E(BOND)=214.695    E(ANGL)=366.085    |
 | E(IMPR)=80.787     E(VDW )=35.150     E(CDIH)=44.929     E(NOE )=38.118     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1611.551        E(kin)=845.800       temperature=1054.835   |
 | Etotal =765.752    grad(E)=57.539     E(BOND)=223.521    E(ANGL)=332.685    |
 | E(IMPR)=75.082     E(VDW )=37.103     E(CDIH)=57.436     E(NOE )=39.924     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1595.887        E(kin)=774.074       temperature=965.383    |
 | Etotal =821.813    grad(E)=60.674     E(BOND)=225.455    E(ANGL)=377.934    |
 | E(IMPR)=110.055    E(VDW )=39.187     E(CDIH)=50.503     E(NOE )=18.678     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1587.476        E(kin)=771.021       temperature=961.574    |
 | Etotal =816.455    grad(E)=57.297     E(BOND)=219.710    E(ANGL)=362.617    |
 | E(IMPR)=107.299    E(VDW )=40.969     E(CDIH)=47.896     E(NOE )=37.964     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1618.077        E(kin)=818.845       temperature=1021.218   |
 | Etotal =799.231    grad(E)=55.618     E(BOND)=214.901    E(ANGL)=347.065    |
 | E(IMPR)=105.739    E(VDW )=39.335     E(CDIH)=47.088     E(NOE )=45.104     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1580.475        E(kin)=790.862       temperature=986.320    |
 | Etotal =789.613    grad(E)=58.967     E(BOND)=229.274    E(ANGL)=341.250    |
 | E(IMPR)=94.077     E(VDW )=38.379     E(CDIH)=47.785     E(NOE )=38.848     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1588.788        E(kin)=794.118       temperature=990.380    |
 | Etotal =794.669    grad(E)=61.879     E(BOND)=240.659    E(ANGL)=335.731    |
 | E(IMPR)=93.973     E(VDW )=38.530     E(CDIH)=50.343     E(NOE )=35.434     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1593.482        E(kin)=802.555       temperature=1000.902   |
 | Etotal =790.927    grad(E)=58.162     E(BOND)=235.977    E(ANGL)=347.095    |
 | E(IMPR)=94.848     E(VDW )=34.805     E(CDIH)=34.429     E(NOE )=43.772     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1600.858        E(kin)=792.294       temperature=988.105    |
 | Etotal =808.564    grad(E)=60.588     E(BOND)=247.668    E(ANGL)=363.170    |
 | E(IMPR)=99.379     E(VDW )=34.149     E(CDIH)=27.669     E(NOE )=36.529     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1566.556        E(kin)=823.110       temperature=1026.537   |
 | Etotal =743.447    grad(E)=59.791     E(BOND)=227.947    E(ANGL)=335.669    |
 | E(IMPR)=65.221     E(VDW )=36.247     E(CDIH)=36.687     E(NOE )=41.676     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1573.689        E(kin)=771.192       temperature=961.788    |
 | Etotal =802.498    grad(E)=60.300     E(BOND)=234.033    E(ANGL)=367.256    |
 | E(IMPR)=83.324     E(VDW )=37.586     E(CDIH)=48.268     E(NOE )=32.029     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1567.581        E(kin)=788.170       temperature=982.962    |
 | Etotal =779.411    grad(E)=61.231     E(BOND)=240.766    E(ANGL)=355.461    |
 | E(IMPR)=74.424     E(VDW )=40.275     E(CDIH)=45.384     E(NOE )=23.099     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1586.665        E(kin)=756.308       temperature=943.225    |
 | Etotal =830.357    grad(E)=63.794     E(BOND)=263.448    E(ANGL)=391.079    |
 | E(IMPR)=86.709     E(VDW )=39.803     E(CDIH)=31.984     E(NOE )=17.334     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1598.827        E(kin)=765.473       temperature=954.655    |
 | Etotal =833.355    grad(E)=60.893     E(BOND)=244.780    E(ANGL)=399.589    |
 | E(IMPR)=75.504     E(VDW )=41.197     E(CDIH)=41.462     E(NOE )=30.824     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1644.298        E(kin)=767.032       temperature=956.599    |
 | Etotal =877.266    grad(E)=63.661     E(BOND)=274.173    E(ANGL)=380.307    |
 | E(IMPR)=85.639     E(VDW )=40.668     E(CDIH)=39.587     E(NOE )=56.892     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1672.662        E(kin)=790.563       temperature=985.947    |
 | Etotal =882.099    grad(E)=61.192     E(BOND)=238.988    E(ANGL)=413.162    |
 | E(IMPR)=88.385     E(VDW )=39.377     E(CDIH)=35.402     E(NOE )=66.785     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1689.562        E(kin)=778.365       temperature=970.734    |
 | Etotal =911.196    grad(E)=65.439     E(BOND)=277.664    E(ANGL)=387.015    |
 | E(IMPR)=94.350     E(VDW )=38.348     E(CDIH)=44.438     E(NOE )=69.383     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1691.455        E(kin)=793.660       temperature=989.809    |
 | Etotal =897.795    grad(E)=63.698     E(BOND)=271.861    E(ANGL)=390.992    |
 | E(IMPR)=83.615     E(VDW )=36.963     E(CDIH)=40.651     E(NOE )=73.713     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1688.623        E(kin)=798.063       temperature=995.300    |
 | Etotal =890.560    grad(E)=65.271     E(BOND)=242.805    E(ANGL)=420.073    |
 | E(IMPR)=90.906     E(VDW )=34.423     E(CDIH)=46.594     E(NOE )=55.759     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1687.260        E(kin)=845.245       temperature=1054.143   |
 | Etotal =842.015    grad(E)=61.874     E(BOND)=238.234    E(ANGL)=396.847    |
 | E(IMPR)=74.344     E(VDW )=33.222     E(CDIH)=55.835     E(NOE )=43.534     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1640.092        E(kin)=770.104       temperature=960.431    |
 | Etotal =869.988    grad(E)=62.676     E(BOND)=274.087    E(ANGL)=393.506    |
 | E(IMPR)=87.103     E(VDW )=30.059     E(CDIH)=60.151     E(NOE )=25.082     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1636.893        E(kin)=798.963       temperature=996.423    |
 | Etotal =837.930    grad(E)=64.263     E(BOND)=255.489    E(ANGL)=363.583    |
 | E(IMPR)=126.742    E(VDW )=29.421     E(CDIH)=49.285     E(NOE )=13.410     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1647.187        E(kin)=778.198       temperature=970.525    |
 | Etotal =868.989    grad(E)=63.825     E(BOND)=245.426    E(ANGL)=430.349    |
 | E(IMPR)=90.993     E(VDW )=30.312     E(CDIH)=47.698     E(NOE )=24.212     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1633.677        E(kin)=810.980       temperature=1011.410   |
 | Etotal =822.697    grad(E)=63.902     E(BOND)=238.159    E(ANGL)=387.815    |
 | E(IMPR)=81.515     E(VDW )=31.808     E(CDIH)=46.775     E(NOE )=36.626     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1631.405        E(kin)=797.566       temperature=994.680    |
 | Etotal =833.839    grad(E)=62.083     E(BOND)=257.642    E(ANGL)=392.010    |
 | E(IMPR)=83.003     E(VDW )=33.229     E(CDIH)=45.312     E(NOE )=22.642     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1586.976        E(kin)=769.969       temperature=960.263    |
 | Etotal =817.007    grad(E)=63.231     E(BOND)=223.367    E(ANGL)=420.760    |
 | E(IMPR)=69.961     E(VDW )=35.073     E(CDIH)=42.451     E(NOE )=25.395     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1600.373        E(kin)=782.979       temperature=976.488    |
 | Etotal =817.395    grad(E)=61.632     E(BOND)=242.768    E(ANGL)=402.712    |
 | E(IMPR)=67.174     E(VDW )=37.100     E(CDIH)=41.680     E(NOE )=25.961     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1608.039        E(kin)=791.443       temperature=987.044    |
 | Etotal =816.597    grad(E)=62.995     E(BOND)=260.131    E(ANGL)=380.185    |
 | E(IMPR)=72.463     E(VDW )=37.307     E(CDIH)=44.836     E(NOE )=21.675     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1604.784        E(kin)=840.651       temperature=1048.413   |
 | Etotal =764.133    grad(E)=61.729     E(BOND)=216.169    E(ANGL)=364.581    |
 | E(IMPR)=74.684     E(VDW )=37.290     E(CDIH)=46.496     E(NOE )=24.913     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1598.297        E(kin)=758.274       temperature=945.677    |
 | Etotal =840.024    grad(E)=65.818     E(BOND)=283.176    E(ANGL)=388.340    |
 | E(IMPR)=65.579     E(VDW )=36.079     E(CDIH)=47.492     E(NOE )=19.358     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1633.916        E(kin)=749.870       temperature=935.196    |
 | Etotal =884.047    grad(E)=63.828     E(BOND)=274.913    E(ANGL)=433.824    |
 | E(IMPR)=79.049     E(VDW )=38.179     E(CDIH)=40.056     E(NOE )=18.026     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1594.645        E(kin)=777.388       temperature=969.516    |
 | Etotal =817.257    grad(E)=65.215     E(BOND)=253.625    E(ANGL)=391.851    |
 | E(IMPR)=75.954     E(VDW )=36.564     E(CDIH)=26.860     E(NOE )=32.403     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1600.474        E(kin)=848.055       temperature=1057.648   |
 | Etotal =752.418    grad(E)=61.405     E(BOND)=202.595    E(ANGL)=378.104    |
 | E(IMPR)=77.461     E(VDW )=37.034     E(CDIH)=31.264     E(NOE )=25.961     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1604.453        E(kin)=808.521       temperature=1008.343   |
 | Etotal =795.932    grad(E)=61.229     E(BOND)=227.557    E(ANGL)=395.774    |
 | E(IMPR)=90.754     E(VDW )=33.337     E(CDIH)=27.197     E(NOE )=21.313     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1582.231        E(kin)=789.641       temperature=984.797    |
 | Etotal =792.590    grad(E)=63.840     E(BOND)=256.066    E(ANGL)=353.828    |
 | E(IMPR)=96.127     E(VDW )=30.350     E(CDIH)=28.341     E(NOE )=27.877     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1581.699        E(kin)=811.870       temperature=1012.519   |
 | Etotal =769.829    grad(E)=61.416     E(BOND)=265.771    E(ANGL)=351.455    |
 | E(IMPR)=70.305     E(VDW )=25.690     E(CDIH)=28.639     E(NOE )=27.970     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1550.278        E(kin)=822.168       temperature=1025.363   |
 | Etotal =728.110    grad(E)=62.417     E(BOND)=243.660    E(ANGL)=344.851    |
 | E(IMPR)=70.285     E(VDW )=21.167     E(CDIH)=26.528     E(NOE )=21.620     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1536.723        E(kin)=794.734       temperature=991.149    |
 | Etotal =741.988    grad(E)=62.323     E(BOND)=248.399    E(ANGL)=343.092    |
 | E(IMPR)=87.157     E(VDW )=19.620     E(CDIH)=22.880     E(NOE )=20.840     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1551.286        E(kin)=803.406       temperature=1001.964   |
 | Etotal =747.880    grad(E)=63.909     E(BOND)=243.314    E(ANGL)=361.395    |
 | E(IMPR)=70.714     E(VDW )=18.797     E(CDIH)=25.221     E(NOE )=28.439     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1566.358        E(kin)=776.380       temperature=968.258    |
 | Etotal =789.978    grad(E)=62.450     E(BOND)=253.827    E(ANGL)=375.025    |
 | E(IMPR)=68.978     E(VDW )=18.840     E(CDIH)=34.979     E(NOE )=38.329     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1577.994        E(kin)=804.179       temperature=1002.928   |
 | Etotal =773.815    grad(E)=62.028     E(BOND)=222.849    E(ANGL)=380.405    |
 | E(IMPR)=96.150     E(VDW )=19.038     E(CDIH)=27.689     E(NOE )=27.683     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1580.450        E(kin)=786.142       temperature=980.433    |
 | Etotal =794.308    grad(E)=63.708     E(BOND)=260.037    E(ANGL)=355.247    |
 | E(IMPR)=111.240    E(VDW )=17.786     E(CDIH)=25.123     E(NOE )=24.876     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1590.532        E(kin)=790.029       temperature=985.280    |
 | Etotal =800.503    grad(E)=62.294     E(BOND)=231.414    E(ANGL)=372.133    |
 | E(IMPR)=119.714    E(VDW )=18.509     E(CDIH)=23.078     E(NOE )=35.656     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1617.433        E(kin)=796.490       temperature=993.338    |
 | Etotal =820.943    grad(E)=62.069     E(BOND)=238.361    E(ANGL)=401.606    |
 | E(IMPR)=102.389    E(VDW )=19.518     E(CDIH)=27.023     E(NOE )=32.045     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1623.637        E(kin)=775.129       temperature=966.698    |
 | Etotal =848.508    grad(E)=65.648     E(BOND)=269.705    E(ANGL)=400.286    |
 | E(IMPR)=76.512     E(VDW )=20.206     E(CDIH)=44.726     E(NOE )=37.073     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1612.670        E(kin)=820.907       temperature=1023.790   |
 | Etotal =791.763    grad(E)=64.234     E(BOND)=201.912    E(ANGL)=414.783    |
 | E(IMPR)=90.871     E(VDW )=22.427     E(CDIH)=46.077     E(NOE )=15.693     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1630.430        E(kin)=813.191       temperature=1014.167   |
 | Etotal =817.239    grad(E)=65.687     E(BOND)=239.598    E(ANGL)=381.686    |
 | E(IMPR)=95.949     E(VDW )=23.139     E(CDIH)=50.592     E(NOE )=26.274     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1595.552        E(kin)=810.512       temperature=1010.826   |
 | Etotal =785.040    grad(E)=61.979     E(BOND)=242.379    E(ANGL)=355.951    |
 | E(IMPR)=101.392    E(VDW )=22.132     E(CDIH)=48.788     E(NOE )=14.398     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1579.608        E(kin)=822.029       temperature=1025.189   |
 | Etotal =757.579    grad(E)=61.618     E(BOND)=232.840    E(ANGL)=334.038    |
 | E(IMPR)=81.153     E(VDW )=23.597     E(CDIH)=54.079     E(NOE )=31.872     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1617.795        E(kin)=808.134       temperature=1007.861   |
 | Etotal =809.660    grad(E)=61.738     E(BOND)=232.128    E(ANGL)=380.454    |
 | E(IMPR)=87.695     E(VDW )=24.010     E(CDIH)=57.701     E(NOE )=27.672     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1606.040        E(kin)=812.453       temperature=1013.247   |
 | Etotal =793.587    grad(E)=62.752     E(BOND)=235.581    E(ANGL)=397.673    |
 | E(IMPR)=84.250     E(VDW )=24.577     E(CDIH)=44.829     E(NOE )=6.676      |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1584.527        E(kin)=814.416       temperature=1015.695   |
 | Etotal =770.111    grad(E)=61.545     E(BOND)=241.463    E(ANGL)=371.604    |
 | E(IMPR)=87.668     E(VDW )=23.075     E(CDIH)=28.966     E(NOE )=17.334     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1567.543        E(kin)=810.484       temperature=1010.791   |
 | Etotal =757.059    grad(E)=60.195     E(BOND)=221.733    E(ANGL)=372.040    |
 | E(IMPR)=88.901     E(VDW )=21.924     E(CDIH)=24.350     E(NOE )=28.111     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1581.408        E(kin)=829.082       temperature=1033.985   |
 | Etotal =752.327    grad(E)=62.969     E(BOND)=226.479    E(ANGL)=370.573    |
 | E(IMPR)=82.274     E(VDW )=23.258     E(CDIH)=25.957     E(NOE )=23.786     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1636.429        E(kin)=801.335       temperature=999.380    |
 | Etotal =835.095    grad(E)=64.786     E(BOND)=270.376    E(ANGL)=395.370    |
 | E(IMPR)=87.471     E(VDW )=25.230     E(CDIH)=26.550     E(NOE )=30.098     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1619.485        E(kin)=779.013       temperature=971.542    |
 | Etotal =840.472    grad(E)=65.025     E(BOND)=280.254    E(ANGL)=380.504    |
 | E(IMPR)=82.680     E(VDW )=23.869     E(CDIH)=26.171     E(NOE )=46.995     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1641.807        E(kin)=804.364       temperature=1003.158   |
 | Etotal =837.443    grad(E)=66.114     E(BOND)=262.502    E(ANGL)=381.047    |
 | E(IMPR)=108.527    E(VDW )=25.277     E(CDIH)=20.976     E(NOE )=39.114     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1665.574        E(kin)=795.102       temperature=991.607    |
 | Etotal =870.472    grad(E)=66.652     E(BOND)=295.464    E(ANGL)=404.787    |
 | E(IMPR)=87.105     E(VDW )=25.199     E(CDIH)=18.394     E(NOE )=39.524     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1620.909        E(kin)=829.461       temperature=1034.457   |
 | Etotal =791.449    grad(E)=63.958     E(BOND)=234.245    E(ANGL)=378.342    |
 | E(IMPR)=98.280     E(VDW )=24.144     E(CDIH)=27.686     E(NOE )=28.752     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1622.425        E(kin)=808.636       temperature=1008.486   |
 | Etotal =813.789    grad(E)=63.720     E(BOND)=233.192    E(ANGL)=409.918    |
 | E(IMPR)=72.301     E(VDW )=24.903     E(CDIH)=44.499     E(NOE )=28.978     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1623.895        E(kin)=781.993       temperature=975.258    |
 | Etotal =841.902    grad(E)=65.300     E(BOND)=258.402    E(ANGL)=413.809    |
 | E(IMPR)=88.621     E(VDW )=27.252     E(CDIH)=36.740     E(NOE )=17.078     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1616.838        E(kin)=829.104       temperature=1034.013   |
 | Etotal =787.734    grad(E)=65.119     E(BOND)=250.632    E(ANGL)=359.972    |
 | E(IMPR)=91.453     E(VDW )=27.776     E(CDIH)=37.889     E(NOE )=20.012     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1616.112        E(kin)=815.399       temperature=1016.920   |
 | Etotal =800.713    grad(E)=61.449     E(BOND)=249.662    E(ANGL)=366.301    |
 | E(IMPR)=95.836     E(VDW )=26.668     E(CDIH)=42.736     E(NOE )=19.510     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1594.565        E(kin)=791.583       temperature=987.218    |
 | Etotal =802.982    grad(E)=65.735     E(BOND)=255.696    E(ANGL)=397.557    |
 | E(IMPR)=81.057     E(VDW )=23.215     E(CDIH)=26.565     E(NOE )=18.892     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1596.508        E(kin)=788.013       temperature=982.766    |
 | Etotal =808.495    grad(E)=63.257     E(BOND)=274.744    E(ANGL)=379.004    |
 | E(IMPR)=88.269     E(VDW )=21.331     E(CDIH)=27.424     E(NOE )=17.723     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1586.253        E(kin)=805.075       temperature=1004.045   |
 | Etotal =781.178    grad(E)=64.444     E(BOND)=253.221    E(ANGL)=360.731    |
 | E(IMPR)=99.719     E(VDW )=19.706     E(CDIH)=30.392     E(NOE )=17.409     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1586.344        E(kin)=814.172       temperature=1015.391   |
 | Etotal =772.172    grad(E)=63.693     E(BOND)=250.074    E(ANGL)=358.268    |
 | E(IMPR)=98.545     E(VDW )=18.760     E(CDIH)=22.847     E(NOE )=23.679     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1608.908        E(kin)=798.467       temperature=995.804    |
 | Etotal =810.441    grad(E)=64.757     E(BOND)=276.253    E(ANGL)=391.180    |
 | E(IMPR)=90.734     E(VDW )=17.574     E(CDIH)=19.931     E(NOE )=14.770     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1622.505        E(kin)=768.576       temperature=958.525    |
 | Etotal =853.930    grad(E)=67.365     E(BOND)=264.513    E(ANGL)=410.942    |
 | E(IMPR)=107.139    E(VDW )=16.491     E(CDIH)=20.446     E(NOE )=34.398     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1585.661        E(kin)=780.747       temperature=973.705    |
 | Etotal =804.914    grad(E)=63.258     E(BOND)=255.199    E(ANGL)=384.414    |
 | E(IMPR)=99.531     E(VDW )=15.923     E(CDIH)=18.660     E(NOE )=31.188     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1634.948        E(kin)=808.232       temperature=1007.982   |
 | Etotal =826.716    grad(E)=66.921     E(BOND)=259.005    E(ANGL)=415.826    |
 | E(IMPR)=85.901     E(VDW )=16.386     E(CDIH)=26.308     E(NOE )=23.289     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1609.464        E(kin)=789.503       temperature=984.625    |
 | Etotal =819.961    grad(E)=65.049     E(BOND)=281.325    E(ANGL)=382.113    |
 | E(IMPR)=98.617     E(VDW )=16.286     E(CDIH)=15.826     E(NOE )=25.794     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1617.488        E(kin)=823.578       temperature=1027.121   |
 | Etotal =793.911    grad(E)=65.453     E(BOND)=233.804    E(ANGL)=398.113    |
 | E(IMPR)=92.237     E(VDW )=16.691     E(CDIH)=15.191     E(NOE )=37.874     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1592.102        E(kin)=807.865       temperature=1007.525   |
 | Etotal =784.237    grad(E)=65.719     E(BOND)=264.262    E(ANGL)=380.492    |
 | E(IMPR)=81.677     E(VDW )=16.570     E(CDIH)=10.765     E(NOE )=30.472     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1581.971        E(kin)=817.864       temperature=1019.995   |
 | Etotal =764.107    grad(E)=65.354     E(BOND)=265.926    E(ANGL)=374.030    |
 | E(IMPR)=72.982     E(VDW )=16.511     E(CDIH)=10.074     E(NOE )=24.585     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1602.014        E(kin)=801.677       temperature=999.807    |
 | Etotal =800.337    grad(E)=63.910     E(BOND)=261.071    E(ANGL)=388.050    |
 | E(IMPR)=71.192     E(VDW )=17.486     E(CDIH)=16.228     E(NOE )=46.312     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1614.582        E(kin)=770.125       temperature=960.458    |
 | Etotal =844.457    grad(E)=65.538     E(BOND)=288.424    E(ANGL)=409.992    |
 | E(IMPR)=87.636     E(VDW )=21.121     E(CDIH)=17.224     E(NOE )=20.060     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1610.416        E(kin)=812.517       temperature=1013.326   |
 | Etotal =797.900    grad(E)=64.535     E(BOND)=256.382    E(ANGL)=380.157    |
 | E(IMPR)=83.461     E(VDW )=24.719     E(CDIH)=18.236     E(NOE )=34.945     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1629.877        E(kin)=777.716       temperature=969.924    |
 | Etotal =852.161    grad(E)=65.535     E(BOND)=281.241    E(ANGL)=402.383    |
 | E(IMPR)=93.182     E(VDW )=27.157     E(CDIH)=17.985     E(NOE )=30.214     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1610.707        E(kin)=825.821       temperature=1029.919   |
 | Etotal =784.885    grad(E)=65.899     E(BOND)=254.504    E(ANGL)=409.687    |
 | E(IMPR)=59.493     E(VDW )=28.318     E(CDIH)=20.341     E(NOE )=12.542     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1628.610        E(kin)=798.874       temperature=996.311    |
 | Etotal =829.736    grad(E)=68.157     E(BOND)=273.052    E(ANGL)=400.363    |
 | E(IMPR)=81.452     E(VDW )=24.754     E(CDIH)=39.629     E(NOE )=10.487     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1657.097        E(kin)=849.562       temperature=1059.526   |
 | Etotal =807.535    grad(E)=65.542     E(BOND)=258.781    E(ANGL)=364.744    |
 | E(IMPR)=95.483     E(VDW )=22.458     E(CDIH)=47.192     E(NOE )=18.877     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1651.205        E(kin)=816.430       temperature=1018.206   |
 | Etotal =834.775    grad(E)=67.757     E(BOND)=279.222    E(ANGL)=404.384    |
 | E(IMPR)=75.914     E(VDW )=21.797     E(CDIH)=27.163     E(NOE )=26.294     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1630.787        E(kin)=828.459       temperature=1033.209   |
 | Etotal =802.327    grad(E)=65.381     E(BOND)=290.814    E(ANGL)=360.233    |
 | E(IMPR)=80.805     E(VDW )=22.022     E(CDIH)=19.343     E(NOE )=29.111     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1615.212        E(kin)=772.526       temperature=963.452    |
 | Etotal =842.686    grad(E)=68.380     E(BOND)=305.214    E(ANGL)=387.700    |
 | E(IMPR)=82.393     E(VDW )=19.584     E(CDIH)=18.774     E(NOE )=29.020     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1590.351        E(kin)=784.582       temperature=978.487    |
 | Etotal =805.769    grad(E)=68.680     E(BOND)=290.689    E(ANGL)=391.995    |
 | E(IMPR)=61.225     E(VDW )=18.981     E(CDIH)=18.893     E(NOE )=23.986     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1572.517        E(kin)=804.832       temperature=1003.742   |
 | Etotal =767.686    grad(E)=66.070     E(BOND)=259.494    E(ANGL)=389.751    |
 | E(IMPR)=67.787     E(VDW )=18.112     E(CDIH)=19.344     E(NOE )=13.198     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1606.419        E(kin)=851.069       temperature=1061.407   |
 | Etotal =755.349    grad(E)=62.838     E(BOND)=226.036    E(ANGL)=371.925    |
 | E(IMPR)=94.595     E(VDW )=18.944     E(CDIH)=24.828     E(NOE )=19.022     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1578.508        E(kin)=835.031       temperature=1041.404   |
 | Etotal =743.477    grad(E)=64.536     E(BOND)=244.474    E(ANGL)=378.990    |
 | E(IMPR)=73.117     E(VDW )=19.881     E(CDIH)=21.851     E(NOE )=5.164      |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1568.184        E(kin)=752.509       temperature=938.487    |
 | Etotal =815.676    grad(E)=67.988     E(BOND)=300.674    E(ANGL)=378.210    |
 | E(IMPR)=76.931     E(VDW )=19.584     E(CDIH)=28.844     E(NOE )=11.432     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1594.022        E(kin)=794.088       temperature=990.343    |
 | Etotal =799.934    grad(E)=66.520     E(BOND)=283.195    E(ANGL)=373.956    |
 | E(IMPR)=84.336     E(VDW )=20.810     E(CDIH)=24.056     E(NOE )=13.582     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1572.889        E(kin)=805.334       temperature=1004.368   |
 | Etotal =767.555    grad(E)=66.158     E(BOND)=233.899    E(ANGL)=392.820    |
 | E(IMPR)=81.615     E(VDW )=23.697     E(CDIH)=23.623     E(NOE )=11.901     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1603.620        E(kin)=840.380       temperature=1048.076   |
 | Etotal =763.240    grad(E)=63.436     E(BOND)=251.109    E(ANGL)=372.073    |
 | E(IMPR)=79.938     E(VDW )=26.623     E(CDIH)=18.868     E(NOE )=14.629     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1635.389        E(kin)=820.226       temperature=1022.941   |
 | Etotal =815.162    grad(E)=64.891     E(BOND)=240.988    E(ANGL)=400.864    |
 | E(IMPR)=102.608    E(VDW )=26.834     E(CDIH)=21.714     E(NOE )=22.153     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1601.427        E(kin)=818.709       temperature=1021.048   |
 | Etotal =782.719    grad(E)=67.599     E(BOND)=264.686    E(ANGL)=369.587    |
 | E(IMPR)=75.378     E(VDW )=27.591     E(CDIH)=22.118     E(NOE )=23.359     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1601.741        E(kin)=796.906       temperature=993.857    |
 | Etotal =804.834    grad(E)=67.676     E(BOND)=271.227    E(ANGL)=363.498    |
 | E(IMPR)=85.404     E(VDW )=27.828     E(CDIH)=26.796     E(NOE )=30.081     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1599.796        E(kin)=800.177       temperature=997.936    |
 | Etotal =799.619    grad(E)=64.674     E(BOND)=266.685    E(ANGL)=371.294    |
 | E(IMPR)=79.138     E(VDW )=26.106     E(CDIH)=37.554     E(NOE )=18.843     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1600.031        E(kin)=822.669       temperature=1025.988   |
 | Etotal =777.362    grad(E)=64.687     E(BOND)=266.558    E(ANGL)=359.758    |
 | E(IMPR)=90.412     E(VDW )=23.342     E(CDIH)=22.190     E(NOE )=15.102     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1607.923        E(kin)=827.506       temperature=1032.020   |
 | Etotal =780.417    grad(E)=65.867     E(BOND)=272.843    E(ANGL)=367.391    |
 | E(IMPR)=81.598     E(VDW )=20.072     E(CDIH)=27.451     E(NOE )=11.062     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1595.355        E(kin)=807.887       temperature=1007.552   |
 | Etotal =787.468    grad(E)=64.423     E(BOND)=274.591    E(ANGL)=349.801    |
 | E(IMPR)=110.111    E(VDW )=19.911     E(CDIH)=20.303     E(NOE )=12.751     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1600.086        E(kin)=791.927       temperature=987.647    |
 | Etotal =808.159    grad(E)=66.684     E(BOND)=273.410    E(ANGL)=392.838    |
 | E(IMPR)=88.194     E(VDW )=19.687     E(CDIH)=19.412     E(NOE )=14.618     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1596.673        E(kin)=801.590       temperature=999.699    |
 | Etotal =795.082    grad(E)=64.465     E(BOND)=243.951    E(ANGL)=380.930    |
 | E(IMPR)=99.338     E(VDW )=18.957     E(CDIH)=20.514     E(NOE )=31.393     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1611.937        E(kin)=836.349       temperature=1043.049   |
 | Etotal =775.588    grad(E)=63.756     E(BOND)=275.231    E(ANGL)=355.378    |
 | E(IMPR)=79.082     E(VDW )=20.295     E(CDIH)=24.516     E(NOE )=21.086     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1613.932        E(kin)=828.826       temperature=1033.666   |
 | Etotal =785.105    grad(E)=63.908     E(BOND)=261.490    E(ANGL)=393.128    |
 | E(IMPR)=69.815     E(VDW )=22.442     E(CDIH)=16.095     E(NOE )=22.135     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1626.076        E(kin)=848.696       temperature=1058.446   |
 | Etotal =777.380    grad(E)=64.225     E(BOND)=255.684    E(ANGL)=374.581    |
 | E(IMPR)=80.068     E(VDW )=21.101     E(CDIH)=18.237     E(NOE )=27.711     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1619.976        E(kin)=759.483       temperature=947.185    |
 | Etotal =860.493    grad(E)=65.848     E(BOND)=252.027    E(ANGL)=453.768    |
 | E(IMPR)=78.521     E(VDW )=20.505     E(CDIH)=31.553     E(NOE )=24.119     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1634.906        E(kin)=775.905       temperature=967.666    |
 | Etotal =859.001    grad(E)=68.285     E(BOND)=305.021    E(ANGL)=409.507    |
 | E(IMPR)=93.827     E(VDW )=19.287     E(CDIH)=21.547     E(NOE )=9.812      |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1615.762        E(kin)=835.256       temperature=1041.686   |
 | Etotal =780.505    grad(E)=65.819     E(BOND)=287.195    E(ANGL)=363.029    |
 | E(IMPR)=70.831     E(VDW )=18.797     E(CDIH)=16.731     E(NOE )=23.923     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1629.705        E(kin)=801.974       temperature=1000.178   |
 | Etotal =827.731    grad(E)=69.090     E(BOND)=310.412    E(ANGL)=384.726    |
 | E(IMPR)=71.260     E(VDW )=18.350     E(CDIH)=19.243     E(NOE )=23.741     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1599.134        E(kin)=786.838       temperature=981.300    |
 | Etotal =812.297    grad(E)=65.983     E(BOND)=278.597    E(ANGL)=378.790    |
 | E(IMPR)=85.293     E(VDW )=18.247     E(CDIH)=25.171     E(NOE )=26.200     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1609.087        E(kin)=806.614       temperature=1005.964   |
 | Etotal =802.474    grad(E)=67.015     E(BOND)=288.022    E(ANGL)=348.840    |
 | E(IMPR)=96.936     E(VDW )=18.138     E(CDIH)=29.605     E(NOE )=20.933     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1621.350        E(kin)=751.559       temperature=937.303    |
 | Etotal =869.791    grad(E)=69.410     E(BOND)=288.759    E(ANGL)=418.909    |
 | E(IMPR)=75.014     E(VDW )=21.077     E(CDIH)=34.632     E(NOE )=31.400     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1616.963        E(kin)=778.218       temperature=970.550    |
 | Etotal =838.745    grad(E)=66.722     E(BOND)=277.808    E(ANGL)=427.992    |
 | E(IMPR)=69.954     E(VDW )=22.089     E(CDIH)=30.045     E(NOE )=10.857     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1602.864        E(kin)=828.208       temperature=1032.895   |
 | Etotal =774.657    grad(E)=64.443     E(BOND)=242.923    E(ANGL)=389.594    |
 | E(IMPR)=70.049     E(VDW )=21.272     E(CDIH)=37.674     E(NOE )=13.144     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1675.587        E(kin)=791.624       temperature=987.269    |
 | Etotal =883.963    grad(E)=69.345     E(BOND)=289.101    E(ANGL)=418.085    |
 | E(IMPR)=101.175    E(VDW )=23.672     E(CDIH)=33.568     E(NOE )=18.363     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1652.342        E(kin)=872.321       temperature=1087.911   |
 | Etotal =780.020    grad(E)=63.832     E(BOND)=284.660    E(ANGL)=342.098    |
 | E(IMPR)=69.197     E(VDW )=24.502     E(CDIH)=27.287     E(NOE )=32.276     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1667.342        E(kin)=781.154       temperature=974.212    |
 | Etotal =886.188    grad(E)=70.245     E(BOND)=312.861    E(ANGL)=403.368    |
 | E(IMPR)=82.830     E(VDW )=23.353     E(CDIH)=33.823     E(NOE )=29.953     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1626.944        E(kin)=838.194       temperature=1045.350   |
 | Etotal =788.750    grad(E)=63.957     E(BOND)=244.642    E(ANGL)=405.315    |
 | E(IMPR)=75.708     E(VDW )=25.849     E(CDIH)=22.457     E(NOE )=14.778     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1645.620        E(kin)=803.483       temperature=1002.060   |
 | Etotal =842.136    grad(E)=67.485     E(BOND)=288.713    E(ANGL)=398.800    |
 | E(IMPR)=81.633     E(VDW )=26.719     E(CDIH)=31.747     E(NOE )=14.524     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1662.400        E(kin)=830.811       temperature=1036.141   |
 | Etotal =831.589    grad(E)=66.375     E(BOND)=278.492    E(ANGL)=395.990    |
 | E(IMPR)=76.840     E(VDW )=26.682     E(CDIH)=29.803     E(NOE )=23.782     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1647.162        E(kin)=781.316       temperature=974.414    |
 | Etotal =865.846    grad(E)=69.773     E(BOND)=307.159    E(ANGL)=399.049    |
 | E(IMPR)=78.799     E(VDW )=27.888     E(CDIH)=26.401     E(NOE )=26.549     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1593.890        E(kin)=828.060       temperature=1032.711   |
 | Etotal =765.830    grad(E)=65.274     E(BOND)=283.157    E(ANGL)=358.146    |
 | E(IMPR)=57.759     E(VDW )=26.516     E(CDIH)=24.673     E(NOE )=15.579     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1612.871        E(kin)=831.442       temperature=1036.929   |
 | Etotal =781.428    grad(E)=64.795     E(BOND)=270.526    E(ANGL)=357.486    |
 | E(IMPR)=80.817     E(VDW )=27.571     E(CDIH)=27.110     E(NOE )=17.918     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1597.467        E(kin)=811.816       temperature=1012.452   |
 | Etotal =785.651    grad(E)=65.654     E(BOND)=259.242    E(ANGL)=378.460    |
 | E(IMPR)=81.394     E(VDW )=26.325     E(CDIH)=21.109     E(NOE )=19.121     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1616.947        E(kin)=840.607       temperature=1048.358   |
 | Etotal =776.341    grad(E)=63.062     E(BOND)=245.570    E(ANGL)=385.791    |
 | E(IMPR)=64.667     E(VDW )=25.561     E(CDIH)=33.656     E(NOE )=21.095     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1655.798        E(kin)=820.534       temperature=1023.325   |
 | Etotal =835.264    grad(E)=69.417     E(BOND)=284.985    E(ANGL)=370.727    |
 | E(IMPR)=96.457     E(VDW )=24.964     E(CDIH)=30.565     E(NOE )=27.566     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1640.777        E(kin)=855.161       temperature=1066.509   |
 | Etotal =785.616    grad(E)=64.921     E(BOND)=234.535    E(ANGL)=420.560    |
 | E(IMPR)=59.713     E(VDW )=22.689     E(CDIH)=24.404     E(NOE )=23.716     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1628.908        E(kin)=784.379       temperature=978.234    |
 | Etotal =844.529    grad(E)=70.416     E(BOND)=316.103    E(ANGL)=391.943    |
 | E(IMPR)=78.134     E(VDW )=21.048     E(CDIH)=19.970     E(NOE )=17.332     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1601.153        E(kin)=784.231       temperature=978.050    |
 | Etotal =816.921    grad(E)=66.493     E(BOND)=267.140    E(ANGL)=407.067    |
 | E(IMPR)=75.183     E(VDW )=21.826     E(CDIH)=22.598     E(NOE )=23.108     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1596.614        E(kin)=798.220       temperature=995.496    |
 | Etotal =798.394    grad(E)=66.464     E(BOND)=245.822    E(ANGL)=386.768    |
 | E(IMPR)=80.622     E(VDW )=20.195     E(CDIH)=33.435     E(NOE )=31.553     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1636.706        E(kin)=828.170       temperature=1032.848   |
 | Etotal =808.536    grad(E)=64.620     E(BOND)=262.594    E(ANGL)=392.009    |
 | E(IMPR)=86.138     E(VDW )=20.031     E(CDIH)=26.126     E(NOE )=21.637     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1631.365        E(kin)=769.627       temperature=959.836    |
 | Etotal =861.738    grad(E)=68.181     E(BOND)=263.760    E(ANGL)=438.393    |
 | E(IMPR)=89.356     E(VDW )=17.685     E(CDIH)=27.043     E(NOE )=25.502     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1621.197        E(kin)=799.776       temperature=997.436    |
 | Etotal =821.422    grad(E)=68.298     E(BOND)=290.059    E(ANGL)=394.238    |
 | E(IMPR)=83.962     E(VDW )=16.830     E(CDIH)=25.130     E(NOE )=11.203     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1617.183        E(kin)=779.758       temperature=972.471    |
 | Etotal =837.425    grad(E)=69.690     E(BOND)=305.296    E(ANGL)=391.014    |
 | E(IMPR)=86.216     E(VDW )=16.246     E(CDIH)=19.715     E(NOE )=18.938     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1636.293        E(kin)=794.960       temperature=991.430    |
 | Etotal =841.333    grad(E)=68.518     E(BOND)=289.493    E(ANGL)=404.329    |
 | E(IMPR)=87.982     E(VDW )=19.289     E(CDIH)=31.162     E(NOE )=9.078      |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1655.732        E(kin)=760.138       temperature=948.003    |
 | Etotal =895.593    grad(E)=71.216     E(BOND)=327.113    E(ANGL)=410.122    |
 | E(IMPR)=86.814     E(VDW )=22.259     E(CDIH)=30.936     E(NOE )=18.350     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1630.068        E(kin)=782.045       temperature=975.323    |
 | Etotal =848.024    grad(E)=71.026     E(BOND)=316.756    E(ANGL)=388.943    |
 | E(IMPR)=78.271     E(VDW )=23.824     E(CDIH)=32.018     E(NOE )=8.212      |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1646.335        E(kin)=760.836       temperature=948.873    |
 | Etotal =885.499    grad(E)=71.587     E(BOND)=294.277    E(ANGL)=427.259    |
 | E(IMPR)=86.026     E(VDW )=26.744     E(CDIH)=31.190     E(NOE )=20.002     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1613.336        E(kin)=747.788       temperature=932.600    |
 | Etotal =865.548    grad(E)=69.813     E(BOND)=282.708    E(ANGL)=441.747    |
 | E(IMPR)=80.608     E(VDW )=26.345     E(CDIH)=25.953     E(NOE )=8.187      |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1623.327        E(kin)=769.181       temperature=959.280    |
 | Etotal =854.146    grad(E)=68.895     E(BOND)=303.291    E(ANGL)=409.811    |
 | E(IMPR)=67.027     E(VDW )=26.612     E(CDIH)=32.270     E(NOE )=15.136     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1632.180        E(kin)=780.549       temperature=973.457    |
 | Etotal =851.632    grad(E)=68.974     E(BOND)=294.859    E(ANGL)=401.902    |
 | E(IMPR)=82.081     E(VDW )=24.867     E(CDIH)=26.702     E(NOE )=21.220     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1632.821        E(kin)=834.932       temperature=1041.281   |
 | Etotal =797.889    grad(E)=66.202     E(BOND)=273.279    E(ANGL)=328.739    |
 | E(IMPR)=120.505    E(VDW )=25.243     E(CDIH)=22.852     E(NOE )=27.270     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1606.400        E(kin)=809.731       temperature=1009.852   |
 | Etotal =796.668    grad(E)=65.223     E(BOND)=286.862    E(ANGL)=347.754    |
 | E(IMPR)=97.902     E(VDW )=25.678     E(CDIH)=23.248     E(NOE )=15.225     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1611.944        E(kin)=806.404       temperature=1005.702   |
 | Etotal =805.540    grad(E)=67.496     E(BOND)=259.793    E(ANGL)=409.307    |
 | E(IMPR)=69.632     E(VDW )=27.245     E(CDIH)=20.436     E(NOE )=19.128     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1632.169        E(kin)=777.419       temperature=969.554    |
 | Etotal =854.750    grad(E)=68.226     E(BOND)=290.453    E(ANGL)=426.264    |
 | E(IMPR)=66.940     E(VDW )=27.319     E(CDIH)=26.084     E(NOE )=17.690     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1610.342        E(kin)=769.012       temperature=959.069    |
 | Etotal =841.330    grad(E)=68.551     E(BOND)=287.137    E(ANGL)=385.519    |
 | E(IMPR)=88.807     E(VDW )=25.565     E(CDIH)=24.940     E(NOE )=29.363     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1609.003        E(kin)=836.275       temperature=1042.956   |
 | Etotal =772.728    grad(E)=66.773     E(BOND)=272.622    E(ANGL)=370.100    |
 | E(IMPR)=71.404     E(VDW )=26.303     E(CDIH)=19.745     E(NOE )=12.553     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1629.635        E(kin)=752.016       temperature=937.872    |
 | Etotal =877.619    grad(E)=68.646     E(BOND)=283.931    E(ANGL)=425.039    |
 | E(IMPR)=96.072     E(VDW )=25.745     E(CDIH)=23.887     E(NOE )=22.945     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1645.031        E(kin)=793.744       temperature=989.914    |
 | Etotal =851.287    grad(E)=68.718     E(BOND)=297.248    E(ANGL)=414.932    |
 | E(IMPR)=71.910     E(VDW )=26.108     E(CDIH)=23.780     E(NOE )=17.310     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1641.108        E(kin)=794.160       temperature=990.432    |
 | Etotal =846.948    grad(E)=68.127     E(BOND)=299.947    E(ANGL)=377.415    |
 | E(IMPR)=89.980     E(VDW )=24.530     E(CDIH)=23.396     E(NOE )=31.681     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1622.956        E(kin)=833.377       temperature=1039.342   |
 | Etotal =789.579    grad(E)=66.998     E(BOND)=298.450    E(ANGL)=340.232    |
 | E(IMPR)=75.647     E(VDW )=22.500     E(CDIH)=23.260     E(NOE )=29.489     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1642.517        E(kin)=807.401       temperature=1006.946   |
 | Etotal =835.116    grad(E)=69.672     E(BOND)=285.077    E(ANGL)=389.079    |
 | E(IMPR)=87.071     E(VDW )=23.270     E(CDIH)=28.899     E(NOE )=21.721     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1635.599        E(kin)=777.261       temperature=969.356    |
 | Etotal =858.338    grad(E)=70.161     E(BOND)=290.996    E(ANGL)=411.773    |
 | E(IMPR)=81.383     E(VDW )=25.098     E(CDIH)=24.178     E(NOE )=24.911     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1639.123        E(kin)=801.678       temperature=999.809    |
 | Etotal =837.445    grad(E)=65.329     E(BOND)=262.874    E(ANGL)=430.011    |
 | E(IMPR)=72.124     E(VDW )=28.164     E(CDIH)=23.073     E(NOE )=21.198     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1660.303        E(kin)=781.172       temperature=974.234    |
 | Etotal =879.131    grad(E)=71.880     E(BOND)=311.228    E(ANGL)=409.723    |
 | E(IMPR)=78.697     E(VDW )=29.561     E(CDIH)=23.731     E(NOE )=26.191     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1647.575        E(kin)=814.456       temperature=1015.745   |
 | Etotal =833.119    grad(E)=67.507     E(BOND)=281.151    E(ANGL)=371.419    |
 | E(IMPR)=98.759     E(VDW )=28.807     E(CDIH)=30.895     E(NOE )=22.088     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1652.859        E(kin)=804.727       temperature=1003.611   |
 | Etotal =848.132    grad(E)=69.619     E(BOND)=293.796    E(ANGL)=397.498    |
 | E(IMPR)=79.162     E(VDW )=28.854     E(CDIH)=28.753     E(NOE )=20.069     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1676.738        E(kin)=769.640       temperature=959.853    |
 | Etotal =907.098    grad(E)=73.869     E(BOND)=334.647    E(ANGL)=431.774    |
 | E(IMPR)=67.891     E(VDW )=29.982     E(CDIH)=22.151     E(NOE )=20.652     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1647.582        E(kin)=803.051       temperature=1001.521   |
 | Etotal =844.531    grad(E)=68.244     E(BOND)=267.272    E(ANGL)=415.123    |
 | E(IMPR)=90.217     E(VDW )=29.056     E(CDIH)=22.936     E(NOE )=19.926     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1643.024        E(kin)=835.311       temperature=1041.754   |
 | Etotal =807.713    grad(E)=67.264     E(BOND)=286.797    E(ANGL)=379.142    |
 | E(IMPR)=71.184     E(VDW )=28.075     E(CDIH)=28.899     E(NOE )=13.616     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1645.275        E(kin)=730.141       temperature=910.591    |
 | Etotal =915.135    grad(E)=75.476     E(BOND)=343.433    E(ANGL)=411.443    |
 | E(IMPR)=70.648     E(VDW )=25.809     E(CDIH)=36.452     E(NOE )=27.350     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1630.966        E(kin)=773.432       temperature=964.581    |
 | Etotal =857.534    grad(E)=69.032     E(BOND)=287.555    E(ANGL)=431.719    |
 | E(IMPR)=78.809     E(VDW )=26.020     E(CDIH)=26.340     E(NOE )=7.091      |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1598.388        E(kin)=780.855       temperature=973.839    |
 | Etotal =817.533    grad(E)=69.870     E(BOND)=281.494    E(ANGL)=385.438    |
 | E(IMPR)=70.225     E(VDW )=26.244     E(CDIH)=31.522     E(NOE )=22.610     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1621.874        E(kin)=813.811       temperature=1014.940   |
 | Etotal =808.063    grad(E)=68.021     E(BOND)=298.146    E(ANGL)=371.294    |
 | E(IMPR)=65.246     E(VDW )=22.579     E(CDIH)=36.263     E(NOE )=14.535     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1615.139        E(kin)=805.185       temperature=1004.182   |
 | Etotal =809.954    grad(E)=67.840     E(BOND)=293.700    E(ANGL)=373.890    |
 | E(IMPR)=75.668     E(VDW )=23.797     E(CDIH)=31.760     E(NOE )=11.138     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1623.998        E(kin)=784.041       temperature=977.813    |
 | Etotal =839.957    grad(E)=69.148     E(BOND)=288.141    E(ANGL)=406.967    |
 | E(IMPR)=79.020     E(VDW )=23.170     E(CDIH)=29.549     E(NOE )=13.109     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1625.894        E(kin)=823.238       temperature=1026.697   |
 | Etotal =802.656    grad(E)=69.271     E(BOND)=276.756    E(ANGL)=388.448    |
 | E(IMPR)=74.088     E(VDW )=19.817     E(CDIH)=29.634     E(NOE )=13.912     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1635.916        E(kin)=739.285       temperature=921.995    |
 | Etotal =896.631    grad(E)=72.112     E(BOND)=327.596    E(ANGL)=424.066    |
 | E(IMPR)=74.424     E(VDW )=19.497     E(CDIH)=26.242     E(NOE )=24.805     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1613.859        E(kin)=817.144       temperature=1019.097   |
 | Etotal =796.715    grad(E)=67.432     E(BOND)=308.073    E(ANGL)=347.321    |
 | E(IMPR)=72.192     E(VDW )=21.169     E(CDIH)=30.481     E(NOE )=17.480     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1609.155        E(kin)=788.757       temperature=983.694    |
 | Etotal =820.398    grad(E)=69.356     E(BOND)=282.642    E(ANGL)=386.402    |
 | E(IMPR)=76.638     E(VDW )=24.759     E(CDIH)=25.155     E(NOE )=24.801     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1625.244        E(kin)=781.918       temperature=975.165    |
 | Etotal =843.326    grad(E)=69.349     E(BOND)=298.132    E(ANGL)=389.205    |
 | E(IMPR)=66.184     E(VDW )=26.919     E(CDIH)=39.148     E(NOE )=23.738     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1649.216        E(kin)=777.739       temperature=969.954    |
 | Etotal =871.477    grad(E)=68.894     E(BOND)=268.320    E(ANGL)=435.503    |
 | E(IMPR)=76.890     E(VDW )=25.494     E(CDIH)=40.400     E(NOE )=24.870     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1646.920        E(kin)=822.674       temperature=1025.994   |
 | Etotal =824.245    grad(E)=67.769     E(BOND)=265.692    E(ANGL)=409.172    |
 | E(IMPR)=72.553     E(VDW )=27.820     E(CDIH)=26.578     E(NOE )=22.430     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1646.632        E(kin)=784.558       temperature=978.457    |
 | Etotal =862.075    grad(E)=69.088     E(BOND)=316.386    E(ANGL)=395.754    |
 | E(IMPR)=73.111     E(VDW )=29.329     E(CDIH)=29.834     E(NOE )=17.661     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1645.674        E(kin)=845.643       temperature=1054.639   |
 | Etotal =800.031    grad(E)=66.517     E(BOND)=285.129    E(ANGL)=347.843    |
 | E(IMPR)=88.836     E(VDW )=25.845     E(CDIH)=33.079     E(NOE )=19.300     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1667.268        E(kin)=803.614       temperature=1002.223   |
 | Etotal =863.654    grad(E)=71.829     E(BOND)=325.921    E(ANGL)=376.561    |
 | E(IMPR)=84.502     E(VDW )=22.991     E(CDIH)=35.274     E(NOE )=18.405     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1633.124        E(kin)=847.000       temperature=1056.331   |
 | Etotal =786.125    grad(E)=67.928     E(BOND)=281.826    E(ANGL)=339.265    |
 | E(IMPR)=102.722    E(VDW )=22.716     E(CDIH)=27.152     E(NOE )=12.444     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1618.856        E(kin)=796.864       temperature=993.804    |
 | Etotal =821.992    grad(E)=70.660     E(BOND)=308.271    E(ANGL)=378.069    |
 | E(IMPR)=70.299     E(VDW )=22.259     E(CDIH)=32.016     E(NOE )=11.077     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1621.939        E(kin)=778.995       temperature=971.519    |
 | Etotal =842.945    grad(E)=69.668     E(BOND)=292.596    E(ANGL)=380.593    |
 | E(IMPR)=101.035    E(VDW )=21.502     E(CDIH)=33.122     E(NOE )=14.096     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1606.378        E(kin)=812.553       temperature=1013.371   |
 | Etotal =793.825    grad(E)=68.664     E(BOND)=301.980    E(ANGL)=354.256    |
 | E(IMPR)=61.863     E(VDW )=21.849     E(CDIH)=33.341     E(NOE )=20.535     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1614.472        E(kin)=786.438       temperature=980.802    |
 | Etotal =828.034    grad(E)=72.138     E(BOND)=325.715    E(ANGL)=364.992    |
 | E(IMPR)=66.020     E(VDW )=20.971     E(CDIH)=37.729     E(NOE )=12.606     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1612.541        E(kin)=804.150       temperature=1002.891   |
 | Etotal =808.391    grad(E)=68.498     E(BOND)=265.054    E(ANGL)=397.511    |
 | E(IMPR)=79.164     E(VDW )=21.386     E(CDIH)=29.514     E(NOE )=15.762     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1624.130        E(kin)=820.573       temperature=1023.374   |
 | Etotal =803.556    grad(E)=69.960     E(BOND)=291.075    E(ANGL)=361.251    |
 | E(IMPR)=88.240     E(VDW )=21.144     E(CDIH)=28.217     E(NOE )=13.629     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1614.024        E(kin)=800.300       temperature=998.090    |
 | Etotal =813.724    grad(E)=70.196     E(BOND)=305.718    E(ANGL)=354.721    |
 | E(IMPR)=85.562     E(VDW )=21.308     E(CDIH)=26.437     E(NOE )=19.979     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1597.503        E(kin)=774.491       temperature=965.902    |
 | Etotal =823.012    grad(E)=70.792     E(BOND)=298.439    E(ANGL)=384.929    |
 | E(IMPR)=76.453     E(VDW )=20.417     E(CDIH)=27.754     E(NOE )=15.021     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1611.383        E(kin)=820.562       temperature=1023.359   |
 | Etotal =790.821    grad(E)=65.421     E(BOND)=239.668    E(ANGL)=408.449    |
 | E(IMPR)=70.174     E(VDW )=20.952     E(CDIH)=29.370     E(NOE )=22.210     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1614.106        E(kin)=821.636       temperature=1024.699   |
 | Etotal =792.469    grad(E)=69.883     E(BOND)=311.533    E(ANGL)=344.956    |
 | E(IMPR)=61.985     E(VDW )=19.959     E(CDIH)=27.761     E(NOE )=26.276     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1641.314        E(kin)=763.984       temperature=952.799    |
 | Etotal =877.330    grad(E)=70.018     E(BOND)=287.694    E(ANGL)=409.832    |
 | E(IMPR)=94.853     E(VDW )=20.824     E(CDIH)=28.868     E(NOE )=35.258     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1650.392        E(kin)=763.605       temperature=952.326    |
 | Etotal =886.788    grad(E)=72.341     E(BOND)=329.996    E(ANGL)=384.031    |
 | E(IMPR)=94.546     E(VDW )=21.538     E(CDIH)=29.328     E(NOE )=27.348     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1656.734        E(kin)=854.842       temperature=1066.111   |
 | Etotal =801.892    grad(E)=69.849     E(BOND)=267.602    E(ANGL)=375.470    |
 | E(IMPR)=87.820     E(VDW )=20.185     E(CDIH)=27.837     E(NOE )=22.978     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1642.232        E(kin)=771.012       temperature=961.564    |
 | Etotal =871.219    grad(E)=70.627     E(BOND)=314.295    E(ANGL)=397.227    |
 | E(IMPR)=79.793     E(VDW )=21.296     E(CDIH)=34.958     E(NOE )=23.651     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1641.377        E(kin)=776.627       temperature=968.567    |
 | Etotal =864.750    grad(E)=71.616     E(BOND)=316.062    E(ANGL)=400.352    |
 | E(IMPR)=64.144     E(VDW )=21.508     E(CDIH)=32.513     E(NOE )=30.171     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1603.957        E(kin)=760.766       temperature=948.785    |
 | Etotal =843.191    grad(E)=70.179     E(BOND)=307.569    E(ANGL)=367.979    |
 | E(IMPR)=90.754     E(VDW )=20.527     E(CDIH)=27.853     E(NOE )=28.508     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1614.625        E(kin)=803.466       temperature=1002.038   |
 | Etotal =811.159    grad(E)=66.174     E(BOND)=260.236    E(ANGL)=371.214    |
 | E(IMPR)=105.097    E(VDW )=20.759     E(CDIH)=28.983     E(NOE )=24.870     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1616.690        E(kin)=792.296       temperature=988.108    |
 | Etotal =824.394    grad(E)=67.775     E(BOND)=254.328    E(ANGL)=394.516    |
 | E(IMPR)=116.494    E(VDW )=20.640     E(CDIH)=26.672     E(NOE )=11.744     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1637.992        E(kin)=809.124       temperature=1009.095   |
 | Etotal =828.867    grad(E)=69.252     E(BOND)=272.936    E(ANGL)=399.753    |
 | E(IMPR)=98.566     E(VDW )=21.700     E(CDIH)=21.439     E(NOE )=14.474     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1620.329        E(kin)=829.408       temperature=1034.391   |
 | Etotal =790.922    grad(E)=64.591     E(BOND)=249.985    E(ANGL)=372.448    |
 | E(IMPR)=93.216     E(VDW )=21.266     E(CDIH)=35.927     E(NOE )=18.081     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1647.119        E(kin)=817.663       temperature=1019.744   |
 | Etotal =829.456    grad(E)=68.842     E(BOND)=265.711    E(ANGL)=406.844    |
 | E(IMPR)=84.068     E(VDW )=20.014     E(CDIH)=35.569     E(NOE )=17.250     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1602.729        E(kin)=850.744       temperature=1061.001   |
 | Etotal =751.985    grad(E)=65.386     E(BOND)=274.681    E(ANGL)=307.183    |
 | E(IMPR)=104.106    E(VDW )=20.765     E(CDIH)=22.410     E(NOE )=22.840     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1607.795        E(kin)=770.494       temperature=960.917    |
 | Etotal =837.301    grad(E)=68.410     E(BOND)=294.881    E(ANGL)=391.840    |
 | E(IMPR)=82.534     E(VDW )=22.276     E(CDIH)=28.219     E(NOE )=17.550     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1605.316        E(kin)=820.687       temperature=1023.516   |
 | Etotal =784.629    grad(E)=69.171     E(BOND)=286.168    E(ANGL)=341.716    |
 | E(IMPR)=88.183     E(VDW )=21.860     E(CDIH)=34.464     E(NOE )=12.239     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1579.966        E(kin)=749.886       temperature=935.216    |
 | Etotal =830.080    grad(E)=68.668     E(BOND)=271.220    E(ANGL)=394.387    |
 | E(IMPR)=94.562     E(VDW )=22.134     E(CDIH)=30.306     E(NOE )=17.471     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1590.142        E(kin)=782.649       temperature=976.076    |
 | Etotal =807.493    grad(E)=71.246     E(BOND)=292.214    E(ANGL)=356.786    |
 | E(IMPR)=85.860     E(VDW )=22.127     E(CDIH)=30.485     E(NOE )=20.021     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1607.004        E(kin)=856.912       temperature=1068.693   |
 | Etotal =750.093    grad(E)=64.065     E(BOND)=262.837    E(ANGL)=342.508    |
 | E(IMPR)=79.678     E(VDW )=23.588     E(CDIH)=32.818     E(NOE )=8.664      |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1625.286        E(kin)=774.371       temperature=965.753    |
 | Etotal =850.915    grad(E)=68.846     E(BOND)=301.556    E(ANGL)=405.285    |
 | E(IMPR)=70.307     E(VDW )=23.744     E(CDIH)=38.591     E(NOE )=11.433     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1616.674        E(kin)=803.361       temperature=1001.907   |
 | Etotal =813.314    grad(E)=68.642     E(BOND)=280.284    E(ANGL)=388.433    |
 | E(IMPR)=72.913     E(VDW )=25.298     E(CDIH)=35.738     E(NOE )=10.647     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1635.320        E(kin)=828.122       temperature=1032.789   |
 | Etotal =807.198    grad(E)=66.572     E(BOND)=286.904    E(ANGL)=362.148    |
 | E(IMPR)=76.654     E(VDW )=26.031     E(CDIH)=42.683     E(NOE )=12.778     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1637.172        E(kin)=755.663       temperature=942.421    |
 | Etotal =881.509    grad(E)=69.047     E(BOND)=288.372    E(ANGL)=417.270    |
 | E(IMPR)=96.532     E(VDW )=28.335     E(CDIH)=30.420     E(NOE )=20.581     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1623.909        E(kin)=818.388       temperature=1020.648   |
 | Etotal =805.521    grad(E)=67.333     E(BOND)=254.394    E(ANGL)=414.296    |
 | E(IMPR)=71.166     E(VDW )=29.052     E(CDIH)=24.380     E(NOE )=12.232     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1615.740        E(kin)=787.474       temperature=982.093    |
 | Etotal =828.266    grad(E)=70.353     E(BOND)=307.721    E(ANGL)=382.406    |
 | E(IMPR)=74.092     E(VDW )=29.444     E(CDIH)=26.517     E(NOE )=8.086      |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1612.930        E(kin)=815.454       temperature=1016.990   |
 | Etotal =797.475    grad(E)=67.026     E(BOND)=271.710    E(ANGL)=364.693    |
 | E(IMPR)=86.128     E(VDW )=28.695     E(CDIH)=31.547     E(NOE )=14.702     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1622.541        E(kin)=793.704       temperature=989.864    |
 | Etotal =828.837    grad(E)=66.628     E(BOND)=271.885    E(ANGL)=399.454    |
 | E(IMPR)=89.108     E(VDW )=28.750     E(CDIH)=29.220     E(NOE )=10.420     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1633.745        E(kin)=828.945       temperature=1033.815   |
 | Etotal =804.800    grad(E)=66.856     E(BOND)=295.326    E(ANGL)=332.950    |
 | E(IMPR)=97.739     E(VDW )=29.448     E(CDIH)=33.558     E(NOE )=15.779     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1612.626        E(kin)=788.411       temperature=983.263    |
 | Etotal =824.215    grad(E)=68.902     E(BOND)=304.880    E(ANGL)=362.691    |
 | E(IMPR)=88.561     E(VDW )=29.350     E(CDIH)=19.391     E(NOE )=19.342     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1614.900        E(kin)=774.269       temperature=965.626    |
 | Etotal =840.631    grad(E)=69.540     E(BOND)=291.389    E(ANGL)=397.918    |
 | E(IMPR)=85.599     E(VDW )=29.333     E(CDIH)=18.078     E(NOE )=18.313     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1640.961        E(kin)=860.065       temperature=1072.626   |
 | Etotal =780.895    grad(E)=67.342     E(BOND)=282.418    E(ANGL)=353.927    |
 | E(IMPR)=78.569     E(VDW )=27.548     E(CDIH)=17.912     E(NOE )=20.521     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1604.113        E(kin)=830.503       temperature=1035.757   |
 | Etotal =773.610    grad(E)=64.426     E(BOND)=265.562    E(ANGL)=360.133    |
 | E(IMPR)=87.828     E(VDW )=27.144     E(CDIH)=17.656     E(NOE )=15.286     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1594.233        E(kin)=776.914       temperature=968.924    |
 | Etotal =817.319    grad(E)=67.408     E(BOND)=282.339    E(ANGL)=390.516    |
 | E(IMPR)=95.351     E(VDW )=25.663     E(CDIH)=14.301     E(NOE )=9.148      |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1613.780        E(kin)=784.108       temperature=977.896    |
 | Etotal =829.672    grad(E)=69.129     E(BOND)=280.013    E(ANGL)=394.781    |
 | E(IMPR)=82.420     E(VDW )=24.494     E(CDIH)=19.808     E(NOE )=28.156     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1611.144        E(kin)=807.376       temperature=1006.915   |
 | Etotal =803.767    grad(E)=67.764     E(BOND)=274.653    E(ANGL)=367.949    |
 | E(IMPR)=85.391     E(VDW )=23.007     E(CDIH)=20.408     E(NOE )=32.360     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1603.783        E(kin)=780.597       temperature=973.517    |
 | Etotal =823.186    grad(E)=69.210     E(BOND)=292.944    E(ANGL)=399.548    |
 | E(IMPR)=73.445     E(VDW )=21.621     E(CDIH)=20.883     E(NOE )=14.746     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1621.338        E(kin)=832.420       temperature=1038.148   |
 | Etotal =788.918    grad(E)=68.897     E(BOND)=312.506    E(ANGL)=331.248    |
 | E(IMPR)=73.197     E(VDW )=21.598     E(CDIH)=25.065     E(NOE )=25.304     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1634.484        E(kin)=779.701       temperature=972.400    |
 | Etotal =854.783    grad(E)=68.727     E(BOND)=274.277    E(ANGL)=422.788    |
 | E(IMPR)=88.780     E(VDW )=22.652     E(CDIH)=23.657     E(NOE )=22.629     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1634.197        E(kin)=792.131       temperature=987.902    |
 | Etotal =842.066    grad(E)=68.716     E(BOND)=302.115    E(ANGL)=371.961    |
 | E(IMPR)=93.313     E(VDW )=23.305     E(CDIH)=27.358     E(NOE )=24.014     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1627.618        E(kin)=832.416       temperature=1038.143   |
 | Etotal =795.202    grad(E)=65.570     E(BOND)=273.803    E(ANGL)=381.508    |
 | E(IMPR)=72.204     E(VDW )=21.505     E(CDIH)=24.381     E(NOE )=21.801     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1632.021        E(kin)=817.076       temperature=1019.012   |
 | Etotal =814.945    grad(E)=66.508     E(BOND)=292.734    E(ANGL)=362.396    |
 | E(IMPR)=94.339     E(VDW )=21.924     E(CDIH)=21.709     E(NOE )=21.843     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1635.570        E(kin)=790.963       temperature=986.446    |
 | Etotal =844.607    grad(E)=68.350     E(BOND)=312.775    E(ANGL)=382.601    |
 | E(IMPR)=81.122     E(VDW )=18.945     E(CDIH)=24.311     E(NOE )=24.854     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2890.391        E(kin)=801.970       temperature=1000.172   |
 | Etotal =2088.422   grad(E)=165.219    E(BOND)=304.567    E(ANGL)=968.433    |
 | E(IMPR)=745.031    E(VDW )=19.200     E(CDIH)=25.832     E(NOE )=25.358     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1853.425        E(kin)=839.718       temperature=1047.250   |
 | Etotal =1013.707   grad(E)=113.079    E(BOND)=307.621    E(ANGL)=444.955    |
 | E(IMPR)=196.691    E(VDW )=17.929     E(CDIH)=19.020     E(NOE )=27.489     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1749.843        E(kin)=827.484       temperature=1031.992   |
 | Etotal =922.359    grad(E)=104.717    E(BOND)=307.558    E(ANGL)=390.980    |
 | E(IMPR)=164.367    E(VDW )=17.082     E(CDIH)=21.928     E(NOE )=20.445     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1721.829        E(kin)=795.037       temperature=991.526    |
 | Etotal =926.792    grad(E)=95.237     E(BOND)=266.747    E(ANGL)=425.272    |
 | E(IMPR)=160.249    E(VDW )=18.537     E(CDIH)=16.665     E(NOE )=39.324     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1727.349        E(kin)=833.364       temperature=1039.325   |
 | Etotal =893.985    grad(E)=94.176     E(BOND)=305.859    E(ANGL)=400.019    |
 | E(IMPR)=116.402    E(VDW )=19.632     E(CDIH)=19.245     E(NOE )=32.828     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1746.502        E(kin)=793.897       temperature=990.104    |
 | Etotal =952.605    grad(E)=100.100    E(BOND)=291.022    E(ANGL)=423.950    |
 | E(IMPR)=161.416    E(VDW )=20.319     E(CDIH)=27.300     E(NOE )=28.600     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1717.049        E(kin)=802.388       temperature=1000.694   |
 | Etotal =914.660    grad(E)=99.568     E(BOND)=282.377    E(ANGL)=393.688    |
 | E(IMPR)=173.192    E(VDW )=20.859     E(CDIH)=27.365     E(NOE )=17.180     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1715.308        E(kin)=748.921       temperature=934.013    |
 | Etotal =966.387    grad(E)=102.375    E(BOND)=326.504    E(ANGL)=410.232    |
 | E(IMPR)=159.537    E(VDW )=23.420     E(CDIH)=27.121     E(NOE )=19.572     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1746.228        E(kin)=805.126       temperature=1004.108   |
 | Etotal =941.102    grad(E)=102.159    E(BOND)=284.291    E(ANGL)=413.311    |
 | E(IMPR)=166.627    E(VDW )=23.436     E(CDIH)=28.224     E(NOE )=25.213     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1759.850        E(kin)=832.525       temperature=1038.279   |
 | Etotal =927.325    grad(E)=104.984    E(BOND)=298.969    E(ANGL)=409.407    |
 | E(IMPR)=144.401    E(VDW )=23.004     E(CDIH)=25.127     E(NOE )=26.417     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1733.303        E(kin)=765.703       temperature=954.942    |
 | Etotal =967.600    grad(E)=107.821    E(BOND)=270.581    E(ANGL)=457.985    |
 | E(IMPR)=180.579    E(VDW )=21.632     E(CDIH)=22.969     E(NOE )=13.854     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1709.995        E(kin)=759.159       temperature=946.781    |
 | Etotal =950.837    grad(E)=104.202    E(BOND)=343.696    E(ANGL)=408.682    |
 | E(IMPR)=131.616    E(VDW )=21.332     E(CDIH)=26.279     E(NOE )=19.231     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1738.814        E(kin)=808.900       temperature=1008.816   |
 | Etotal =929.913    grad(E)=106.829    E(BOND)=307.365    E(ANGL)=420.982    |
 | E(IMPR)=128.252    E(VDW )=21.201     E(CDIH)=33.564     E(NOE )=18.549     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1720.409        E(kin)=822.150       temperature=1025.340   |
 | Etotal =898.259    grad(E)=102.229    E(BOND)=303.622    E(ANGL)=417.008    |
 | E(IMPR)=116.960    E(VDW )=23.190     E(CDIH)=27.729     E(NOE )=9.750      |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1712.542        E(kin)=807.314       temperature=1006.837   |
 | Etotal =905.228    grad(E)=100.750    E(BOND)=311.607    E(ANGL)=407.700    |
 | E(IMPR)=119.005    E(VDW )=23.314     E(CDIH)=19.844     E(NOE )=23.759     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1723.635        E(kin)=760.420       temperature=948.353    |
 | Etotal =963.215    grad(E)=106.782    E(BOND)=322.412    E(ANGL)=448.788    |
 | E(IMPR)=132.453    E(VDW )=24.019     E(CDIH)=16.298     E(NOE )=19.246     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1702.504        E(kin)=842.766       temperature=1051.051   |
 | Etotal =859.738    grad(E)=94.413     E(BOND)=278.454    E(ANGL)=417.499    |
 | E(IMPR)=107.503    E(VDW )=21.770     E(CDIH)=15.638     E(NOE )=18.874     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1672.264        E(kin)=875.610       temperature=1092.013   |
 | Etotal =796.653    grad(E)=88.606     E(BOND)=273.877    E(ANGL)=351.628    |
 | E(IMPR)=110.435    E(VDW )=18.170     E(CDIH)=10.653     E(NOE )=31.891     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1679.184        E(kin)=796.692       temperature=993.591    |
 | Etotal =882.491    grad(E)=97.856     E(BOND)=304.141    E(ANGL)=414.203    |
 | E(IMPR)=105.700    E(VDW )=16.687     E(CDIH)=14.145     E(NOE )=27.615     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1695.541        E(kin)=781.912       temperature=975.158    |
 | Etotal =913.629    grad(E)=98.036     E(BOND)=262.198    E(ANGL)=458.530    |
 | E(IMPR)=135.559    E(VDW )=16.854     E(CDIH)=15.873     E(NOE )=24.614     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1703.785        E(kin)=784.960       temperature=978.959    |
 | Etotal =918.825    grad(E)=100.657    E(BOND)=324.190    E(ANGL)=398.474    |
 | E(IMPR)=144.712    E(VDW )=17.918     E(CDIH)=14.841     E(NOE )=18.691     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1688.891        E(kin)=813.432       temperature=1014.468   |
 | Etotal =875.459    grad(E)=98.340     E(BOND)=264.080    E(ANGL)=431.115    |
 | E(IMPR)=115.387    E(VDW )=18.555     E(CDIH)=12.020     E(NOE )=34.301     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1667.875        E(kin)=848.199       temperature=1057.827   |
 | Etotal =819.676    grad(E)=96.737     E(BOND)=258.640    E(ANGL)=373.306    |
 | E(IMPR)=137.130    E(VDW )=18.265     E(CDIH)=16.152     E(NOE )=16.182     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1695.288        E(kin)=755.940       temperature=942.766    |
 | Etotal =939.349    grad(E)=101.270    E(BOND)=302.361    E(ANGL)=470.070    |
 | E(IMPR)=104.970    E(VDW )=17.928     E(CDIH)=17.172     E(NOE )=26.848     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1704.282        E(kin)=794.587       temperature=990.964    |
 | Etotal =909.696    grad(E)=101.127    E(BOND)=288.733    E(ANGL)=423.625    |
 | E(IMPR)=131.719    E(VDW )=18.300     E(CDIH)=16.256     E(NOE )=31.063     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1723.855        E(kin)=774.955       temperature=966.481    |
 | Etotal =948.900    grad(E)=104.812    E(BOND)=303.457    E(ANGL)=450.727    |
 | E(IMPR)=144.818    E(VDW )=17.015     E(CDIH)=15.961     E(NOE )=16.923     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1721.232        E(kin)=783.253       temperature=976.830    |
 | Etotal =937.979    grad(E)=104.602    E(BOND)=295.747    E(ANGL)=448.714    |
 | E(IMPR)=125.189    E(VDW )=15.564     E(CDIH)=21.270     E(NOE )=31.495     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1720.109        E(kin)=772.744       temperature=963.723    |
 | Etotal =947.366    grad(E)=106.311    E(BOND)=308.141    E(ANGL)=441.550    |
 | E(IMPR)=133.484    E(VDW )=15.191     E(CDIH)=18.925     E(NOE )=30.075     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1735.766        E(kin)=795.507       temperature=992.113    |
 | Etotal =940.258    grad(E)=101.854    E(BOND)=260.709    E(ANGL)=495.339    |
 | E(IMPR)=122.300    E(VDW )=15.279     E(CDIH)=17.868     E(NOE )=28.764     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1713.824        E(kin)=812.612       temperature=1013.445   |
 | Etotal =901.212    grad(E)=101.727    E(BOND)=339.750    E(ANGL)=376.154    |
 | E(IMPR)=117.031    E(VDW )=16.611     E(CDIH)=19.367     E(NOE )=32.300     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1713.603        E(kin)=801.591       temperature=999.699    |
 | Etotal =912.012    grad(E)=101.041    E(BOND)=298.745    E(ANGL)=433.923    |
 | E(IMPR)=114.849    E(VDW )=16.376     E(CDIH)=22.284     E(NOE )=25.835     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1704.474        E(kin)=770.550       temperature=960.987    |
 | Etotal =933.924    grad(E)=103.234    E(BOND)=315.543    E(ANGL)=436.861    |
 | E(IMPR)=122.490    E(VDW )=16.115     E(CDIH)=21.897     E(NOE )=21.017     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1701.604        E(kin)=822.763       temperature=1026.104   |
 | Etotal =878.841    grad(E)=99.926     E(BOND)=335.244    E(ANGL)=376.413    |
 | E(IMPR)=112.340    E(VDW )=17.120     E(CDIH)=22.452     E(NOE )=15.273     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1716.079        E(kin)=856.936       temperature=1068.723   |
 | Etotal =859.143    grad(E)=100.167    E(BOND)=279.779    E(ANGL)=408.238    |
 | E(IMPR)=108.829    E(VDW )=17.511     E(CDIH)=17.546     E(NOE )=27.241     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1701.044        E(kin)=797.980       temperature=995.196    |
 | Etotal =903.064    grad(E)=102.150    E(BOND)=294.599    E(ANGL)=439.843    |
 | E(IMPR)=112.394    E(VDW )=16.358     E(CDIH)=15.019     E(NOE )=24.852     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1679.424        E(kin)=784.375       temperature=978.229    |
 | Etotal =895.048    grad(E)=99.617     E(BOND)=327.363    E(ANGL)=413.449    |
 | E(IMPR)=96.225     E(VDW )=15.572     E(CDIH)=15.357     E(NOE )=27.083     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1689.988        E(kin)=813.049       temperature=1013.990   |
 | Etotal =876.939    grad(E)=97.454     E(BOND)=338.063    E(ANGL)=380.162    |
 | E(IMPR)=103.650    E(VDW )=14.828     E(CDIH)=16.420     E(NOE )=23.814     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1712.089        E(kin)=795.069       temperature=991.567    |
 | Etotal =917.020    grad(E)=104.227    E(BOND)=294.580    E(ANGL)=457.513    |
 | E(IMPR)=104.882    E(VDW )=15.088     E(CDIH)=14.261     E(NOE )=30.696     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1697.921        E(kin)=808.617       temperature=1008.463   |
 | Etotal =889.304    grad(E)=101.501    E(BOND)=268.118    E(ANGL)=458.814    |
 | E(IMPR)=104.988    E(VDW )=15.073     E(CDIH)=19.837     E(NOE )=22.475     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1709.052        E(kin)=774.578       temperature=966.011    |
 | Etotal =934.474    grad(E)=104.910    E(BOND)=285.998    E(ANGL)=481.245    |
 | E(IMPR)=114.334    E(VDW )=15.126     E(CDIH)=20.894     E(NOE )=16.878     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1696.222        E(kin)=826.346       temperature=1030.573   |
 | Etotal =869.876    grad(E)=97.884     E(BOND)=294.600    E(ANGL)=407.417    |
 | E(IMPR)=99.606     E(VDW )=15.943     E(CDIH)=19.013     E(NOE )=33.297     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1689.821        E(kin)=812.182       temperature=1012.908   |
 | Etotal =877.639    grad(E)=95.556     E(BOND)=360.072    E(ANGL)=359.975    |
 | E(IMPR)=88.877     E(VDW )=16.112     E(CDIH)=30.784     E(NOE )=21.818     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1711.689        E(kin)=777.475       temperature=969.623    |
 | Etotal =934.214    grad(E)=97.655     E(BOND)=336.881    E(ANGL)=398.451    |
 | E(IMPR)=129.762    E(VDW )=17.007     E(CDIH)=30.483     E(NOE )=21.630     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1720.421        E(kin)=806.454       temperature=1005.765   |
 | Etotal =913.967    grad(E)=104.230    E(BOND)=296.577    E(ANGL)=450.243    |
 | E(IMPR)=111.319    E(VDW )=16.065     E(CDIH)=20.873     E(NOE )=18.890     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1713.911        E(kin)=788.420       temperature=983.274    |
 | Etotal =925.491    grad(E)=100.492    E(BOND)=302.838    E(ANGL)=453.048    |
 | E(IMPR)=103.581    E(VDW )=16.197     E(CDIH)=24.990     E(NOE )=24.837     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1714.871        E(kin)=851.183       temperature=1061.549   |
 | Etotal =863.687    grad(E)=97.136     E(BOND)=311.712    E(ANGL)=387.820    |
 | E(IMPR)=104.820    E(VDW )=15.812     E(CDIH)=22.360     E(NOE )=21.163     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1692.841        E(kin)=786.935       temperature=981.422    |
 | Etotal =905.906    grad(E)=99.461     E(BOND)=320.489    E(ANGL)=403.908    |
 | E(IMPR)=119.124    E(VDW )=15.636     E(CDIH)=25.360     E(NOE )=21.388     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1722.193        E(kin)=770.468       temperature=960.885    |
 | Etotal =951.725    grad(E)=105.053    E(BOND)=365.320    E(ANGL)=409.459    |
 | E(IMPR)=103.725    E(VDW )=15.834     E(CDIH)=32.907     E(NOE )=24.479     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1722.792        E(kin)=839.095       temperature=1046.473   |
 | Etotal =883.697    grad(E)=96.115     E(BOND)=245.821    E(ANGL)=456.316    |
 | E(IMPR)=107.099    E(VDW )=15.059     E(CDIH)=36.699     E(NOE )=22.701     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1719.916        E(kin)=805.599       temperature=1004.699   |
 | Etotal =914.317    grad(E)=100.197    E(BOND)=311.123    E(ANGL)=427.621    |
 | E(IMPR)=114.101    E(VDW )=15.330     E(CDIH)=32.866     E(NOE )=13.277     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1699.274        E(kin)=802.698       temperature=1001.081   |
 | Etotal =896.575    grad(E)=100.448    E(BOND)=333.925    E(ANGL)=390.251    |
 | E(IMPR)=113.356    E(VDW )=14.871     E(CDIH)=29.066     E(NOE )=15.106     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1703.892        E(kin)=815.615       temperature=1017.190   |
 | Etotal =888.277    grad(E)=97.835     E(BOND)=294.955    E(ANGL)=419.992    |
 | E(IMPR)=111.045    E(VDW )=14.539     E(CDIH)=27.357     E(NOE )=20.389     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1725.699        E(kin)=787.570       temperature=982.213    |
 | Etotal =938.129    grad(E)=99.388     E(BOND)=301.121    E(ANGL)=446.030    |
 | E(IMPR)=116.058    E(VDW )=15.253     E(CDIH)=20.443     E(NOE )=39.224     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1704.798        E(kin)=770.575       temperature=961.018    |
 | Etotal =934.223    grad(E)=98.408     E(BOND)=332.038    E(ANGL)=443.835    |
 | E(IMPR)=99.662     E(VDW )=17.236     E(CDIH)=19.096     E(NOE )=22.356     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1687.183        E(kin)=799.960       temperature=997.666    |
 | Etotal =887.222    grad(E)=96.035     E(BOND)=302.674    E(ANGL)=420.006    |
 | E(IMPR)=112.004    E(VDW )=19.579     E(CDIH)=21.032     E(NOE )=11.928     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1726.732        E(kin)=849.251       temperature=1059.139   |
 | Etotal =877.480    grad(E)=99.210     E(BOND)=305.875    E(ANGL)=406.300    |
 | E(IMPR)=111.712    E(VDW )=20.690     E(CDIH)=24.122     E(NOE )=8.782      |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1712.885        E(kin)=830.244       temperature=1035.435   |
 | Etotal =882.641    grad(E)=100.741    E(BOND)=283.289    E(ANGL)=434.852    |
 | E(IMPR)=104.489    E(VDW )=20.083     E(CDIH)=18.077     E(NOE )=21.851     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1711.503        E(kin)=796.204       temperature=992.981    |
 | Etotal =915.299    grad(E)=98.149     E(BOND)=311.111    E(ANGL)=400.898    |
 | E(IMPR)=140.707    E(VDW )=18.440     E(CDIH)=18.543     E(NOE )=25.601     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1706.079        E(kin)=796.881       temperature=993.825    |
 | Etotal =909.199    grad(E)=101.057    E(BOND)=281.323    E(ANGL)=444.518    |
 | E(IMPR)=125.399    E(VDW )=17.837     E(CDIH)=25.317     E(NOE )=14.805     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1715.347        E(kin)=764.369       temperature=953.278    |
 | Etotal =950.978    grad(E)=102.229    E(BOND)=336.155    E(ANGL)=429.083    |
 | E(IMPR)=117.390    E(VDW )=16.690     E(CDIH)=28.715     E(NOE )=22.946     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1704.102        E(kin)=800.472       temperature=998.305    |
 | Etotal =903.629    grad(E)=97.141     E(BOND)=289.032    E(ANGL)=422.424    |
 | E(IMPR)=115.177    E(VDW )=16.887     E(CDIH)=28.150     E(NOE )=31.959     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1707.902        E(kin)=794.595       temperature=990.975    |
 | Etotal =913.306    grad(E)=100.601    E(BOND)=297.197    E(ANGL)=448.501    |
 | E(IMPR)=111.687    E(VDW )=18.163     E(CDIH)=17.176     E(NOE )=20.583     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1697.408        E(kin)=792.264       temperature=988.068    |
 | Etotal =905.143    grad(E)=101.227    E(BOND)=322.202    E(ANGL)=410.059    |
 | E(IMPR)=109.305    E(VDW )=18.943     E(CDIH)=18.959     E(NOE )=25.675     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1696.816        E(kin)=798.005       temperature=995.228    |
 | Etotal =898.811    grad(E)=96.930     E(BOND)=295.060    E(ANGL)=421.637    |
 | E(IMPR)=122.271    E(VDW )=19.087     E(CDIH)=21.423     E(NOE )=19.333     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1707.783        E(kin)=813.856       temperature=1014.996   |
 | Etotal =893.927    grad(E)=98.038     E(BOND)=293.974    E(ANGL)=405.349    |
 | E(IMPR)=127.789    E(VDW )=19.666     E(CDIH)=23.649     E(NOE )=23.500     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1701.309        E(kin)=800.818       temperature=998.736    |
 | Etotal =900.491    grad(E)=98.270     E(BOND)=307.293    E(ANGL)=409.382    |
 | E(IMPR)=116.042    E(VDW )=19.273     E(CDIH)=23.289     E(NOE )=25.211     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1726.790        E(kin)=810.647       temperature=1010.995   |
 | Etotal =916.143    grad(E)=101.403    E(BOND)=324.680    E(ANGL)=387.447    |
 | E(IMPR)=130.005    E(VDW )=19.314     E(CDIH)=23.080     E(NOE )=31.617     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1730.784        E(kin)=786.574       temperature=980.972    |
 | Etotal =944.210    grad(E)=99.006     E(BOND)=343.937    E(ANGL)=406.879    |
 | E(IMPR)=126.435    E(VDW )=20.106     E(CDIH)=22.444     E(NOE )=24.410     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1736.483        E(kin)=836.484       temperature=1043.217   |
 | Etotal =899.999    grad(E)=94.544     E(BOND)=296.370    E(ANGL)=414.372    |
 | E(IMPR)=117.365    E(VDW )=20.664     E(CDIH)=24.895     E(NOE )=26.334     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1723.875        E(kin)=810.165       temperature=1010.393   |
 | Etotal =913.710    grad(E)=99.252     E(BOND)=295.304    E(ANGL)=444.241    |
 | E(IMPR)=104.974    E(VDW )=19.513     E(CDIH)=25.240     E(NOE )=24.438     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1709.087        E(kin)=796.017       temperature=992.748    |
 | Etotal =913.070    grad(E)=97.867     E(BOND)=328.628    E(ANGL)=419.124    |
 | E(IMPR)=103.461    E(VDW )=18.369     E(CDIH)=23.447     E(NOE )=20.041     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1714.408        E(kin)=829.256       temperature=1034.202   |
 | Etotal =885.152    grad(E)=100.389    E(BOND)=291.409    E(ANGL)=415.221    |
 | E(IMPR)=108.365    E(VDW )=19.179     E(CDIH)=20.937     E(NOE )=30.041     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1689.118        E(kin)=833.894       temperature=1039.987   |
 | Etotal =855.223    grad(E)=91.538     E(BOND)=277.083    E(ANGL)=391.941    |
 | E(IMPR)=112.478    E(VDW )=17.535     E(CDIH)=20.537     E(NOE )=35.650     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1692.146        E(kin)=801.911       temperature=1000.099   |
 | Etotal =890.235    grad(E)=93.647     E(BOND)=329.585    E(ANGL)=388.544    |
 | E(IMPR)=106.813    E(VDW )=17.501     E(CDIH)=20.824     E(NOE )=26.968     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1684.558        E(kin)=821.536       temperature=1024.574   |
 | Etotal =863.022    grad(E)=94.926     E(BOND)=283.680    E(ANGL)=421.084    |
 | E(IMPR)=96.856     E(VDW )=17.428     E(CDIH)=21.604     E(NOE )=22.370     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1687.784        E(kin)=812.405       temperature=1013.187   |
 | Etotal =875.379    grad(E)=95.027     E(BOND)=304.465    E(ANGL)=410.322    |
 | E(IMPR)=101.566    E(VDW )=18.013     E(CDIH)=20.958     E(NOE )=20.054     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1697.976        E(kin)=823.900       temperature=1027.522   |
 | Etotal =874.076    grad(E)=95.695     E(BOND)=311.762    E(ANGL)=408.496    |
 | E(IMPR)=86.980     E(VDW )=17.926     E(CDIH)=24.592     E(NOE )=24.320     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1692.736        E(kin)=782.234       temperature=975.559    |
 | Etotal =910.502    grad(E)=97.628     E(BOND)=333.786    E(ANGL)=415.915    |
 | E(IMPR)=96.574     E(VDW )=16.294     E(CDIH)=32.283     E(NOE )=15.649     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1707.980        E(kin)=794.436       temperature=990.777    |
 | Etotal =913.544    grad(E)=96.745     E(BOND)=289.129    E(ANGL)=443.492    |
 | E(IMPR)=110.212    E(VDW )=15.321     E(CDIH)=41.144     E(NOE )=14.245     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1721.594        E(kin)=845.168       temperature=1054.047   |
 | Etotal =876.426    grad(E)=97.335     E(BOND)=340.500    E(ANGL)=371.894    |
 | E(IMPR)=99.819     E(VDW )=15.718     E(CDIH)=39.509     E(NOE )=8.986      |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1700.965        E(kin)=781.972       temperature=975.232    |
 | Etotal =918.993    grad(E)=95.792     E(BOND)=300.439    E(ANGL)=433.226    |
 | E(IMPR)=113.932    E(VDW )=16.386     E(CDIH)=34.039     E(NOE )=20.970     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1704.791        E(kin)=790.006       temperature=985.252    |
 | Etotal =914.786    grad(E)=95.968     E(BOND)=305.125    E(ANGL)=427.376    |
 | E(IMPR)=118.866    E(VDW )=17.520     E(CDIH)=23.565     E(NOE )=22.334     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1714.192        E(kin)=837.546       temperature=1044.541   |
 | Etotal =876.646    grad(E)=96.440     E(BOND)=326.855    E(ANGL)=390.699    |
 | E(IMPR)=107.825    E(VDW )=19.324     E(CDIH)=20.288     E(NOE )=11.655     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1708.538        E(kin)=834.800       temperature=1041.117   |
 | Etotal =873.738    grad(E)=99.542     E(BOND)=285.274    E(ANGL)=435.220    |
 | E(IMPR)=95.060     E(VDW )=20.239     E(CDIH)=15.437     E(NOE )=22.507     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1707.383        E(kin)=772.434       temperature=963.337    |
 | Etotal =934.950    grad(E)=98.495     E(BOND)=365.483    E(ANGL)=396.340    |
 | E(IMPR)=114.911    E(VDW )=21.549     E(CDIH)=13.712     E(NOE )=22.955     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1699.755        E(kin)=811.852       temperature=1012.496   |
 | Etotal =887.904    grad(E)=98.654     E(BOND)=297.315    E(ANGL)=412.236    |
 | E(IMPR)=118.106    E(VDW )=21.605     E(CDIH)=16.681     E(NOE )=21.961     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1708.727        E(kin)=825.073       temperature=1028.986   |
 | Etotal =883.654    grad(E)=95.706     E(BOND)=303.371    E(ANGL)=386.474    |
 | E(IMPR)=110.188    E(VDW )=21.947     E(CDIH)=20.777     E(NOE )=40.898     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1696.405        E(kin)=823.347       temperature=1026.833   |
 | Etotal =873.057    grad(E)=94.027     E(BOND)=302.894    E(ANGL)=404.217    |
 | E(IMPR)=106.633    E(VDW )=21.113     E(CDIH)=17.043     E(NOE )=21.158     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1685.553        E(kin)=819.952       temperature=1022.599   |
 | Etotal =865.601    grad(E)=93.500     E(BOND)=291.742    E(ANGL)=410.008    |
 | E(IMPR)=110.669    E(VDW )=19.050     E(CDIH)=16.022     E(NOE )=18.109     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1680.563        E(kin)=787.689       temperature=982.362    |
 | Etotal =892.874    grad(E)=93.514     E(BOND)=315.661    E(ANGL)=418.944    |
 | E(IMPR)=111.635    E(VDW )=17.467     E(CDIH)=18.265     E(NOE )=10.903     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1713.641        E(kin)=769.671       temperature=959.891    |
 | Etotal =943.969    grad(E)=101.262    E(BOND)=296.272    E(ANGL)=490.104    |
 | E(IMPR)=103.421    E(VDW )=17.177     E(CDIH)=21.763     E(NOE )=15.233     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1699.661        E(kin)=821.794       temperature=1024.896   |
 | Etotal =877.867    grad(E)=97.592     E(BOND)=295.900    E(ANGL)=409.905    |
 | E(IMPR)=114.945    E(VDW )=17.501     E(CDIH)=18.662     E(NOE )=20.955     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1696.888        E(kin)=810.843       temperature=1011.239   |
 | Etotal =886.045    grad(E)=95.363     E(BOND)=313.726    E(ANGL)=419.518    |
 | E(IMPR)=85.647     E(VDW )=16.910     E(CDIH)=28.315     E(NOE )=21.930     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1725.919        E(kin)=756.577       temperature=943.561    |
 | Etotal =969.342    grad(E)=102.259    E(BOND)=343.007    E(ANGL)=439.771    |
 | E(IMPR)=115.198    E(VDW )=16.714     E(CDIH)=38.971     E(NOE )=15.680     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1737.946        E(kin)=770.311       temperature=960.689    |
 | Etotal =967.636    grad(E)=104.471    E(BOND)=338.664    E(ANGL)=426.513    |
 | E(IMPR)=131.466    E(VDW )=16.691     E(CDIH)=36.130     E(NOE )=18.171     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1726.490        E(kin)=810.599       temperature=1010.935   |
 | Etotal =915.891    grad(E)=98.826     E(BOND)=315.722    E(ANGL)=407.057    |
 | E(IMPR)=132.212    E(VDW )=16.947     E(CDIH)=25.121     E(NOE )=18.831     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1719.843        E(kin)=760.067       temperature=947.914    |
 | Etotal =959.775    grad(E)=99.317     E(BOND)=348.695    E(ANGL)=440.044    |
 | E(IMPR)=107.495    E(VDW )=16.634     E(CDIH)=25.066     E(NOE )=21.842     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1724.645        E(kin)=789.753       temperature=984.937    |
 | Etotal =934.891    grad(E)=99.812     E(BOND)=342.010    E(ANGL)=411.243    |
 | E(IMPR)=127.997    E(VDW )=16.163     E(CDIH)=18.997     E(NOE )=18.481     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1723.404        E(kin)=756.362       temperature=943.293    |
 | Etotal =967.042    grad(E)=99.665     E(BOND)=315.295    E(ANGL)=477.743    |
 | E(IMPR)=122.274    E(VDW )=16.563     E(CDIH)=18.773     E(NOE )=16.395     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1712.645        E(kin)=806.826       temperature=1006.229   |
 | Etotal =905.819    grad(E)=100.077    E(BOND)=308.086    E(ANGL)=421.130    |
 | E(IMPR)=115.549    E(VDW )=16.725     E(CDIH)=21.455     E(NOE )=22.873     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1695.845        E(kin)=822.675       temperature=1025.995   |
 | Etotal =873.170    grad(E)=95.376     E(BOND)=289.460    E(ANGL)=392.722    |
 | E(IMPR)=133.623    E(VDW )=16.396     E(CDIH)=23.338     E(NOE )=17.630     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1695.995        E(kin)=789.834       temperature=985.037    |
 | Etotal =906.161    grad(E)=98.958     E(BOND)=285.884    E(ANGL)=451.260    |
 | E(IMPR)=108.678    E(VDW )=16.576     E(CDIH)=20.191     E(NOE )=23.572     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1702.840        E(kin)=830.615       temperature=1035.898   |
 | Etotal =872.225    grad(E)=94.463     E(BOND)=272.777    E(ANGL)=437.019    |
 | E(IMPR)=106.477    E(VDW )=16.457     E(CDIH)=18.218     E(NOE )=21.276     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1732.787        E(kin)=788.240       temperature=983.049    |
 | Etotal =944.547    grad(E)=100.316    E(BOND)=318.280    E(ANGL)=430.259    |
 | E(IMPR)=132.881    E(VDW )=16.925     E(CDIH)=21.979     E(NOE )=24.223     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1701.577        E(kin)=812.616       temperature=1013.450   |
 | Etotal =888.961    grad(E)=98.057     E(BOND)=330.096    E(ANGL)=398.855    |
 | E(IMPR)=105.248    E(VDW )=15.202     E(CDIH)=21.919     E(NOE )=17.641     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1707.519        E(kin)=812.843       temperature=1013.732   |
 | Etotal =894.676    grad(E)=93.306     E(BOND)=287.914    E(ANGL)=407.586    |
 | E(IMPR)=139.493    E(VDW )=16.035     E(CDIH)=27.772     E(NOE )=15.876     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1712.164        E(kin)=767.148       temperature=956.745    |
 | Etotal =945.016    grad(E)=103.630    E(BOND)=336.122    E(ANGL)=449.622    |
 | E(IMPR)=111.734    E(VDW )=15.239     E(CDIH)=17.260     E(NOE )=15.039     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1701.017        E(kin)=795.707       temperature=992.362    |
 | Etotal =905.310    grad(E)=98.606     E(BOND)=322.344    E(ANGL)=401.507    |
 | E(IMPR)=128.402    E(VDW )=15.635     E(CDIH)=23.923     E(NOE )=13.499     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1697.400        E(kin)=857.710       temperature=1069.689   |
 | Etotal =839.690    grad(E)=93.866     E(BOND)=282.530    E(ANGL)=394.346    |
 | E(IMPR)=108.389    E(VDW )=15.613     E(CDIH)=23.641     E(NOE )=15.171     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1689.868        E(kin)=827.340       temperature=1031.813   |
 | Etotal =862.528    grad(E)=94.340     E(BOND)=276.731    E(ANGL)=454.921    |
 | E(IMPR)=91.955     E(VDW )=17.135     E(CDIH)=14.552     E(NOE )=7.234      |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1679.597        E(kin)=816.515       temperature=1018.312   |
 | Etotal =863.082    grad(E)=94.242     E(BOND)=287.393    E(ANGL)=408.175    |
 | E(IMPR)=119.257    E(VDW )=18.341     E(CDIH)=16.181     E(NOE )=13.736     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1693.517        E(kin)=797.123       temperature=994.128    |
 | Etotal =896.394    grad(E)=94.782     E(BOND)=301.504    E(ANGL)=416.122    |
 | E(IMPR)=121.181    E(VDW )=18.877     E(CDIH)=13.757     E(NOE )=24.953     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1731.825        E(kin)=771.242       temperature=961.850    |
 | Etotal =960.583    grad(E)=99.031     E(BOND)=353.454    E(ANGL)=449.207    |
 | E(IMPR)=103.657    E(VDW )=19.245     E(CDIH)=10.339     E(NOE )=24.680     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1693.544        E(kin)=878.256       temperature=1095.312   |
 | Etotal =815.288    grad(E)=90.412     E(BOND)=288.248    E(ANGL)=383.616    |
 | E(IMPR)=95.622     E(VDW )=18.868     E(CDIH)=13.860     E(NOE )=15.073     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1713.038        E(kin)=825.325       temperature=1029.300   |
 | Etotal =887.713    grad(E)=96.657     E(BOND)=271.197    E(ANGL)=453.813    |
 | E(IMPR)=120.143    E(VDW )=19.371     E(CDIH)=14.402     E(NOE )=8.788      |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1681.424        E(kin)=780.559       temperature=973.470    |
 | Etotal =900.865    grad(E)=93.602     E(BOND)=329.537    E(ANGL)=391.331    |
 | E(IMPR)=120.559    E(VDW )=17.817     E(CDIH)=18.032     E(NOE )=23.589     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1711.127        E(kin)=772.555       temperature=963.488    |
 | Etotal =938.572    grad(E)=97.720     E(BOND)=289.943    E(ANGL)=467.992    |
 | E(IMPR)=115.755    E(VDW )=17.962     E(CDIH)=17.690     E(NOE )=29.230     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1716.877        E(kin)=825.827       temperature=1029.926   |
 | Etotal =891.050    grad(E)=97.555     E(BOND)=329.393    E(ANGL)=383.758    |
 | E(IMPR)=109.088    E(VDW )=17.361     E(CDIH)=22.307     E(NOE )=29.142     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1735.707        E(kin)=823.339       temperature=1026.823   |
 | Etotal =912.368    grad(E)=98.927     E(BOND)=332.282    E(ANGL)=415.991    |
 | E(IMPR)=106.278    E(VDW )=17.274     E(CDIH)=18.135     E(NOE )=22.407     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1715.786        E(kin)=792.441       temperature=988.288    |
 | Etotal =923.345    grad(E)=101.468    E(BOND)=357.060    E(ANGL)=403.866    |
 | E(IMPR)=102.733    E(VDW )=16.451     E(CDIH)=17.242     E(NOE )=25.993     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1715.474        E(kin)=818.115       temperature=1020.308   |
 | Etotal =897.359    grad(E)=97.356     E(BOND)=275.758    E(ANGL)=434.804    |
 | E(IMPR)=122.960    E(VDW )=17.855     E(CDIH)=21.221     E(NOE )=24.761     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1704.618        E(kin)=822.368       temperature=1025.612   |
 | Etotal =882.250    grad(E)=98.106     E(BOND)=330.241    E(ANGL)=400.741    |
 | E(IMPR)=100.257    E(VDW )=18.234     E(CDIH)=16.719     E(NOE )=16.059     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1727.702        E(kin)=826.352       temperature=1030.580   |
 | Etotal =901.350    grad(E)=98.479     E(BOND)=338.262    E(ANGL)=391.821    |
 | E(IMPR)=114.042    E(VDW )=19.270     E(CDIH)=15.187     E(NOE )=22.768     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1718.684        E(kin)=822.934       temperature=1026.318   |
 | Etotal =895.750    grad(E)=99.906     E(BOND)=326.270    E(ANGL)=403.424    |
 | E(IMPR)=113.495    E(VDW )=17.572     E(CDIH)=13.335     E(NOE )=21.653     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1696.975        E(kin)=778.820       temperature=971.302    |
 | Etotal =918.155    grad(E)=102.548    E(BOND)=333.691    E(ANGL)=410.993    |
 | E(IMPR)=114.735    E(VDW )=16.916     E(CDIH)=15.574     E(NOE )=26.246     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1717.708        E(kin)=755.066       temperature=941.676    |
 | Etotal =962.642    grad(E)=104.319    E(BOND)=316.857    E(ANGL)=445.891    |
 | E(IMPR)=149.551    E(VDW )=16.594     E(CDIH)=13.923     E(NOE )=19.826     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1704.920        E(kin)=799.016       temperature=996.488    |
 | Etotal =905.905    grad(E)=99.095     E(BOND)=285.198    E(ANGL)=450.689    |
 | E(IMPR)=114.675    E(VDW )=15.481     E(CDIH)=14.549     E(NOE )=25.312     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1709.300        E(kin)=781.980       temperature=975.242    |
 | Etotal =927.320    grad(E)=100.826    E(BOND)=276.768    E(ANGL)=456.465    |
 | E(IMPR)=115.921    E(VDW )=15.443     E(CDIH)=20.957     E(NOE )=41.765     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1720.888        E(kin)=797.738       temperature=994.894    |
 | Etotal =923.151    grad(E)=102.913    E(BOND)=300.742    E(ANGL)=446.067    |
 | E(IMPR)=122.347    E(VDW )=14.720     E(CDIH)=18.080     E(NOE )=21.196     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1692.412        E(kin)=860.520       temperature=1073.193   |
 | Etotal =831.893    grad(E)=96.111     E(BOND)=282.017    E(ANGL)=387.984    |
 | E(IMPR)=121.205    E(VDW )=15.378     E(CDIH)=18.166     E(NOE )=7.142      |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1701.562        E(kin)=728.254       temperature=908.238    |
 | Etotal =973.308    grad(E)=103.455    E(BOND)=344.542    E(ANGL)=466.923    |
 | E(IMPR)=103.344    E(VDW )=17.415     E(CDIH)=22.577     E(NOE )=18.507     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1703.777        E(kin)=815.636       temperature=1017.217   |
 | Etotal =888.140    grad(E)=97.615     E(BOND)=293.349    E(ANGL)=447.352    |
 | E(IMPR)=99.057     E(VDW )=17.324     E(CDIH)=15.939     E(NOE )=15.120     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1699.573        E(kin)=809.013       temperature=1008.957   |
 | Etotal =890.560    grad(E)=100.370    E(BOND)=334.136    E(ANGL)=405.610    |
 | E(IMPR)=94.315     E(VDW )=19.845     E(CDIH)=18.792     E(NOE )=17.862     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1710.462        E(kin)=860.681       temperature=1073.393   |
 | Etotal =849.782    grad(E)=93.567     E(BOND)=287.009    E(ANGL)=392.559    |
 | E(IMPR)=109.019    E(VDW )=20.863     E(CDIH)=24.948     E(NOE )=15.384     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2725.806        E(kin)=779.268       temperature=971.861    |
 | Etotal =1946.537   grad(E)=130.629    E(BOND)=328.633    E(ANGL)=456.902    |
 | E(IMPR)=110.720    E(VDW )=14.882     E(CDIH)=1019.393   E(NOE )=16.006     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1618.867        E(kin)=708.126       temperature=883.135    |
 | Etotal =910.742    grad(E)=93.478     E(BOND)=255.324    E(ANGL)=404.336    |
 | E(IMPR)=115.121    E(VDW )=11.052     E(CDIH)=19.544     E(NOE )=105.364    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.929616     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1622.533        E(kin)=708.126       temperature=883.135    |
 | Etotal =914.407    grad(E)=93.480     E(BOND)=255.324    E(ANGL)=404.336    |
 | E(IMPR)=115.121    E(VDW )=14.718     E(CDIH)=19.544     E(NOE )=105.364    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1538.181        E(kin)=719.366       temperature=897.154    |
 | Etotal =818.815    grad(E)=84.770     E(BOND)=233.813    E(ANGL)=379.563    |
 | E(IMPR)=84.553     E(VDW )=16.449     E(CDIH)=58.810     E(NOE )=45.626     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996837     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1543.766        E(kin)=719.366       temperature=897.154    |
 | Etotal =824.400    grad(E)=84.775     E(BOND)=233.813    E(ANGL)=379.563    |
 | E(IMPR)=84.553     E(VDW )=22.034     E(CDIH)=58.810     E(NOE )=45.626     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1476.518        E(kin)=654.946       temperature=816.812    |
 | Etotal =821.572    grad(E)=84.704     E(BOND)=232.841    E(ANGL)=371.521    |
 | E(IMPR)=95.847     E(VDW )=20.268     E(CDIH)=23.177     E(NOE )=77.917     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.960956     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1483.453        E(kin)=654.946       temperature=816.812    |
 | Etotal =828.507    grad(E)=84.708     E(BOND)=232.841    E(ANGL)=371.521    |
 | E(IMPR)=95.847     E(VDW )=27.203     E(CDIH)=23.177     E(NOE )=77.917     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1402.762        E(kin)=656.646       temperature=818.932    |
 | Etotal =746.117    grad(E)=81.184     E(BOND)=229.610    E(ANGL)=340.727    |
 | E(IMPR)=74.290     E(VDW )=26.262     E(CDIH)=29.893     E(NOE )=45.335     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02367     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1411.576        E(kin)=656.646       temperature=818.932    |
 | Etotal =754.931    grad(E)=81.190     E(BOND)=229.610    E(ANGL)=340.727    |
 | E(IMPR)=74.290     E(VDW )=35.076     E(CDIH)=29.893     E(NOE )=45.335     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1316.729        E(kin)=608.928       temperature=759.421    |
 | Etotal =707.801    grad(E)=80.896     E(BOND)=230.330    E(ANGL)=294.193    |
 | E(IMPR)=75.549     E(VDW )=25.696     E(CDIH)=27.312     E(NOE )=54.722     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01256     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1325.011        E(kin)=608.928       temperature=759.421    |
 | Etotal =716.083    grad(E)=80.897     E(BOND)=230.330    E(ANGL)=294.193    |
 | E(IMPR)=75.549     E(VDW )=33.977     E(CDIH)=27.312     E(NOE )=54.722     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1235.389        E(kin)=541.592       temperature=675.443    |
 | Etotal =693.797    grad(E)=78.855     E(BOND)=208.702    E(ANGL)=313.919    |
 | E(IMPR)=59.490     E(VDW )=26.034     E(CDIH)=27.398     E(NOE )=58.253     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.964919     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1243.424        E(kin)=541.592       temperature=675.443    |
 | Etotal =701.832    grad(E)=78.859     E(BOND)=208.702    E(ANGL)=313.919    |
 | E(IMPR)=59.490     E(VDW )=34.069     E(CDIH)=27.398     E(NOE )=58.253     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1183.120        E(kin)=515.390       temperature=642.766    |
 | Etotal =667.729    grad(E)=80.119     E(BOND)=198.281    E(ANGL)=289.587    |
 | E(IMPR)=65.136     E(VDW )=34.656     E(CDIH)=25.548     E(NOE )=54.522     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988871     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1193.757        E(kin)=515.390       temperature=642.766    |
 | Etotal =678.366    grad(E)=80.123     E(BOND)=198.281    E(ANGL)=289.587    |
 | E(IMPR)=65.136     E(VDW )=45.293     E(CDIH)=25.548     E(NOE )=54.522     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1080.739        E(kin)=494.903       temperature=617.216    |
 | Etotal =585.836    grad(E)=74.572     E(BOND)=153.754    E(ANGL)=261.766    |
 | E(IMPR)=68.005     E(VDW )=29.142     E(CDIH)=31.528     E(NOE )=41.641     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02869     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1088.683        E(kin)=494.903       temperature=617.216    |
 | Etotal =593.780    grad(E)=74.586     E(BOND)=153.754    E(ANGL)=261.766    |
 | E(IMPR)=68.005     E(VDW )=37.086     E(CDIH)=31.528     E(NOE )=41.641     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1009.195        E(kin)=445.835       temperature=556.020    |
 | Etotal =563.360    grad(E)=77.125     E(BOND)=159.549    E(ANGL)=242.117    |
 | E(IMPR)=68.248     E(VDW )=26.673     E(CDIH)=27.953     E(NOE )=38.820     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01095     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1015.986        E(kin)=445.835       temperature=556.020    |
 | Etotal =570.152    grad(E)=77.142     E(BOND)=159.549    E(ANGL)=242.117    |
 | E(IMPR)=68.248     E(VDW )=33.464     E(CDIH)=27.953     E(NOE )=38.820     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=922.876         E(kin)=413.965       temperature=516.274    |
 | Etotal =508.911    grad(E)=70.355     E(BOND)=150.683    E(ANGL)=223.523    |
 | E(IMPR)=48.969     E(VDW )=31.999     E(CDIH)=23.185     E(NOE )=30.552     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03255     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=930.641         E(kin)=413.965       temperature=516.274    |
 | Etotal =516.676    grad(E)=70.353     E(BOND)=150.683    E(ANGL)=223.523    |
 | E(IMPR)=48.969     E(VDW )=39.764     E(CDIH)=23.185     E(NOE )=30.552     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=846.723         E(kin)=349.323       temperature=435.657    |
 | Etotal =497.400    grad(E)=64.019     E(BOND)=162.682    E(ANGL)=195.005    |
 | E(IMPR)=43.452     E(VDW )=35.366     E(CDIH)=15.015     E(NOE )=45.880     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968126     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=853.973         E(kin)=349.323       temperature=435.657    |
 | Etotal =504.650    grad(E)=64.032     E(BOND)=162.682    E(ANGL)=195.005    |
 | E(IMPR)=43.452     E(VDW )=42.616     E(CDIH)=15.015     E(NOE )=45.880     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=760.728         E(kin)=320.420       temperature=399.610    |
 | Etotal =440.308    grad(E)=61.697     E(BOND)=126.346    E(ANGL)=187.171    |
 | E(IMPR)=39.752     E(VDW )=21.074     E(CDIH)=17.775     E(NOE )=48.190     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999026     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=764.238         E(kin)=320.420       temperature=399.610    |
 | Etotal =443.818    grad(E)=61.709     E(BOND)=126.346    E(ANGL)=187.171    |
 | E(IMPR)=39.752     E(VDW )=24.584     E(CDIH)=17.775     E(NOE )=48.190     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=681.740         E(kin)=278.247       temperature=347.014    |
 | Etotal =403.493    grad(E)=58.028     E(BOND)=114.836    E(ANGL)=160.678    |
 | E(IMPR)=40.243     E(VDW )=19.226     E(CDIH)=9.381      E(NOE )=59.128     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991469     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=684.037         E(kin)=278.247       temperature=347.014    |
 | Etotal =405.791    grad(E)=58.027     E(BOND)=114.836    E(ANGL)=160.678    |
 | E(IMPR)=40.243     E(VDW )=21.524     E(CDIH)=9.381      E(NOE )=59.128     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=604.228         E(kin)=248.370       temperature=309.753    |
 | Etotal =355.858    grad(E)=53.005     E(BOND)=83.331     E(ANGL)=142.176    |
 | E(IMPR)=38.146     E(VDW )=10.927     E(CDIH)=15.394     E(NOE )=65.883     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03251     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=603.945         E(kin)=248.370       temperature=309.753    |
 | Etotal =355.575    grad(E)=53.025     E(BOND)=83.331     E(ANGL)=142.176    |
 | E(IMPR)=38.146     E(VDW )=10.644     E(CDIH)=15.394     E(NOE )=65.883     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=513.027         E(kin)=202.696       temperature=252.792    |
 | Etotal =310.331    grad(E)=50.132     E(BOND)=83.371     E(ANGL)=111.559    |
 | E(IMPR)=26.969     E(VDW )=12.452     E(CDIH)=11.699     E(NOE )=64.282     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01117     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=512.811         E(kin)=202.696       temperature=252.792    |
 | Etotal =310.115    grad(E)=50.131     E(BOND)=83.371     E(ANGL)=111.559    |
 | E(IMPR)=26.969     E(VDW )=12.236     E(CDIH)=11.699     E(NOE )=64.282     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=437.626         E(kin)=174.794       temperature=217.993    |
 | Etotal =262.832    grad(E)=45.818     E(BOND)=60.328     E(ANGL)=88.953     |
 | E(IMPR)=21.988     E(VDW )=13.293     E(CDIH)=16.986     E(NOE )=61.285     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.08996     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=437.486         E(kin)=174.794       temperature=217.993    |
 | Etotal =262.692    grad(E)=45.798     E(BOND)=60.328     E(ANGL)=88.953     |
 | E(IMPR)=21.988     E(VDW )=13.153     E(CDIH)=16.986     E(NOE )=61.285     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=347.988         E(kin)=115.046       temperature=143.479    |
 | Etotal =232.942    grad(E)=43.924     E(BOND)=44.885     E(ANGL)=88.201     |
 | E(IMPR)=20.572     E(VDW )=6.793      E(CDIH)=12.376     E(NOE )=60.113     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.956526     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=346.328         E(kin)=115.046       temperature=143.479    |
 | Etotal =231.282    grad(E)=43.918     E(BOND)=44.885     E(ANGL)=88.201     |
 | E(IMPR)=20.572     E(VDW )=5.133      E(CDIH)=12.376     E(NOE )=60.113     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=264.718         E(kin)=81.683        temperature=101.871    |
 | Etotal =183.034    grad(E)=33.485     E(BOND)=30.781     E(ANGL)=61.934     |
 | E(IMPR)=14.252     E(VDW )=3.955      E(CDIH)=10.011     E(NOE )=62.101     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01871     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =134.946    grad(E)=3.164      E(BOND)=5.261      E(ANGL)=22.687     |
 | E(IMPR)=4.608      E(VDW )=30.260     E(CDIH)=10.287     E(NOE )=61.843     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.080    grad(E)=2.352      E(BOND)=5.435      E(ANGL)=21.773     |
 | E(IMPR)=3.703      E(VDW )=26.501     E(CDIH)=10.378     E(NOE )=59.290     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =124.072    grad(E)=1.624      E(BOND)=5.247      E(ANGL)=20.918     |
 | E(IMPR)=3.565      E(VDW )=25.073     E(CDIH)=10.977     E(NOE )=58.292     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.673    grad(E)=1.731      E(BOND)=4.943      E(ANGL)=20.129     |
 | E(IMPR)=3.680      E(VDW )=22.919     E(CDIH)=10.950     E(NOE )=59.053     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.062    grad(E)=1.551      E(BOND)=4.732      E(ANGL)=19.622     |
 | E(IMPR)=3.473      E(VDW )=21.184     E(CDIH)=10.296     E(NOE )=60.756     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.567    grad(E)=1.105      E(BOND)=4.191      E(ANGL)=19.090     |
 | E(IMPR)=3.442      E(VDW )=20.577     E(CDIH)=10.039     E(NOE )=61.227     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.570    grad(E)=0.937      E(BOND)=4.083      E(ANGL)=19.403     |
 | E(IMPR)=3.591      E(VDW )=20.188     E(CDIH)=10.558     E(NOE )=59.746     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.672    grad(E)=1.104      E(BOND)=4.036      E(ANGL)=19.530     |
 | E(IMPR)=3.417      E(VDW )=19.551     E(CDIH)=10.528     E(NOE )=59.609     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.014    grad(E)=0.789      E(BOND)=3.816      E(ANGL)=19.469     |
 | E(IMPR)=3.368      E(VDW )=19.348     E(CDIH)=9.884      E(NOE )=60.129     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.522    grad(E)=0.659      E(BOND)=3.927      E(ANGL)=19.271     |
 | E(IMPR)=3.356      E(VDW )=19.188     E(CDIH)=10.261     E(NOE )=59.518     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.144    grad(E)=0.620      E(BOND)=3.742      E(ANGL)=18.868     |
 | E(IMPR)=3.442      E(VDW )=19.468     E(CDIH)=10.727     E(NOE )=58.898     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.661    grad(E)=0.548      E(BOND)=3.714      E(ANGL)=18.735     |
 | E(IMPR)=3.403      E(VDW )=19.385     E(CDIH)=10.838     E(NOE )=58.586     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.233    grad(E)=0.627      E(BOND)=3.832      E(ANGL)=18.659     |
 | E(IMPR)=3.491      E(VDW )=19.240     E(CDIH)=11.118     E(NOE )=57.892     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.916    grad(E)=0.688      E(BOND)=3.755      E(ANGL)=18.565     |
 | E(IMPR)=3.445      E(VDW )=19.164     E(CDIH)=11.155     E(NOE )=57.833     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.687    grad(E)=0.520      E(BOND)=3.722      E(ANGL)=18.566     |
 | E(IMPR)=3.327      E(VDW )=19.261     E(CDIH)=10.860     E(NOE )=57.950     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.475    grad(E)=0.394      E(BOND)=3.734      E(ANGL)=18.408     |
 | E(IMPR)=3.248      E(VDW )=19.346     E(CDIH)=11.098     E(NOE )=57.641     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.264    grad(E)=0.534      E(BOND)=3.952      E(ANGL)=18.353     |
 | E(IMPR)=3.301      E(VDW )=19.393     E(CDIH)=11.243     E(NOE )=57.023     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.924    grad(E)=0.868      E(BOND)=4.137      E(ANGL)=18.371     |
 | E(IMPR)=3.339      E(VDW )=18.932     E(CDIH)=11.058     E(NOE )=57.085     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.545    grad(E)=0.761      E(BOND)=4.055      E(ANGL)=18.316     |
 | E(IMPR)=3.234      E(VDW )=18.566     E(CDIH)=11.287     E(NOE )=57.088     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.207    grad(E)=0.544      E(BOND)=3.850      E(ANGL)=18.256     |
 | E(IMPR)=3.215      E(VDW )=18.372     E(CDIH)=11.545     E(NOE )=56.969     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.958    grad(E)=0.595      E(BOND)=3.854      E(ANGL)=18.263     |
 | E(IMPR)=3.210      E(VDW )=18.294     E(CDIH)=11.419     E(NOE )=56.917     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.527    grad(E)=0.699      E(BOND)=3.917      E(ANGL)=18.387     |
 | E(IMPR)=3.158      E(VDW )=17.790     E(CDIH)=11.080     E(NOE )=57.195     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.155    grad(E)=0.632      E(BOND)=3.861      E(ANGL)=18.399     |
 | E(IMPR)=3.263      E(VDW )=17.626     E(CDIH)=11.268     E(NOE )=56.738     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.931    grad(E)=0.476      E(BOND)=3.910      E(ANGL)=18.555     |
 | E(IMPR)=3.224      E(VDW )=17.487     E(CDIH)=11.490     E(NOE )=56.265     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.780    grad(E)=0.342      E(BOND)=3.779      E(ANGL)=18.345     |
 | E(IMPR)=3.296      E(VDW )=17.566     E(CDIH)=11.522     E(NOE )=56.271     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.684    grad(E)=0.281      E(BOND)=3.704      E(ANGL)=18.388     |
 | E(IMPR)=3.309      E(VDW )=17.344     E(CDIH)=11.639     E(NOE )=56.299     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.627    grad(E)=0.259      E(BOND)=3.644      E(ANGL)=18.389     |
 | E(IMPR)=3.311      E(VDW )=17.325     E(CDIH)=11.637     E(NOE )=56.321     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.572    grad(E)=0.288      E(BOND)=3.645      E(ANGL)=18.350     |
 | E(IMPR)=3.277      E(VDW )=17.410     E(CDIH)=11.552     E(NOE )=56.338     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.527    grad(E)=0.230      E(BOND)=3.687      E(ANGL)=18.279     |
 | E(IMPR)=3.288      E(VDW )=17.485     E(CDIH)=11.523     E(NOE )=56.266     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.486    grad(E)=0.199      E(BOND)=3.703      E(ANGL)=18.348     |
 | E(IMPR)=3.287      E(VDW )=17.493     E(CDIH)=11.571     E(NOE )=56.083     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.451    grad(E)=0.234      E(BOND)=3.749      E(ANGL)=18.338     |
 | E(IMPR)=3.295      E(VDW )=17.380     E(CDIH)=11.561     E(NOE )=56.129     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.416    grad(E)=0.204      E(BOND)=3.740      E(ANGL)=18.327     |
 | E(IMPR)=3.252      E(VDW )=17.266     E(CDIH)=11.577     E(NOE )=56.254     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.366    grad(E)=0.266      E(BOND)=3.662      E(ANGL)=18.195     |
 | E(IMPR)=3.253      E(VDW )=17.243     E(CDIH)=11.621     E(NOE )=56.393     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.296    grad(E)=0.242      E(BOND)=3.654      E(ANGL)=18.165     |
 | E(IMPR)=3.233      E(VDW )=17.295     E(CDIH)=11.691     E(NOE )=56.257     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.205    grad(E)=0.339      E(BOND)=3.741      E(ANGL)=18.167     |
 | E(IMPR)=3.309      E(VDW )=17.270     E(CDIH)=11.682     E(NOE )=56.037     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.040    grad(E)=0.484      E(BOND)=3.762      E(ANGL)=18.352     |
 | E(IMPR)=3.213      E(VDW )=17.064     E(CDIH)=11.409     E(NOE )=56.240     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.832    grad(E)=0.530      E(BOND)=3.674      E(ANGL)=18.485     |
 | E(IMPR)=3.207      E(VDW )=16.935     E(CDIH)=11.327     E(NOE )=56.204     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.636    grad(E)=0.467      E(BOND)=3.712      E(ANGL)=18.441     |
 | E(IMPR)=3.195      E(VDW )=16.873     E(CDIH)=11.688     E(NOE )=55.727     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.494    grad(E)=0.427      E(BOND)=3.682      E(ANGL)=18.246     |
 | E(IMPR)=3.379      E(VDW )=16.905     E(CDIH)=11.894     E(NOE )=55.388     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.319    grad(E)=0.531      E(BOND)=3.692      E(ANGL)=18.178     |
 | E(IMPR)=3.439      E(VDW )=16.557     E(CDIH)=11.815     E(NOE )=55.637     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.062 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.062  E(NOE)=  40.576

 NOEPRI: RMS diff. =   0.082,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.082,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.820734E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.206  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.859
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.806  Energy=    0.037 C=    1.000 Equil=  -31.762 Delta=  -10.956
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.843
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.84267     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.368427E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.491
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.490533     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.397
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.397373     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_70.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_70.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    71.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  26971748.0    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.08291     -0.07263      0.05425
         ang. mom. [amu A/ps]  :   5993.51244  58726.71967  50450.56407
         kin. ener. [Kcal/mol] :      0.48517
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1593.569        E(kin)=814.041       temperature=1015.227   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1962.950        E(kin)=808.341       temperature=1008.118   |
 | Etotal =1154.609   grad(E)=60.717     E(BOND)=252.447    E(ANGL)=375.262    |
 | E(IMPR)=88.235     E(VDW )=12.524     E(CDIH)=168.669    E(NOE )=257.473    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1877.313        E(kin)=820.833       temperature=1023.697   |
 | Etotal =1056.481   grad(E)=59.056     E(BOND)=205.504    E(ANGL)=376.366    |
 | E(IMPR)=92.393     E(VDW )=14.295     E(CDIH)=127.641    E(NOE )=240.281    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1767.428        E(kin)=847.433       temperature=1056.871   |
 | Etotal =919.995    grad(E)=55.860     E(BOND)=197.165    E(ANGL)=334.826    |
 | E(IMPR)=87.810     E(VDW )=19.405     E(CDIH)=89.168     E(NOE )=191.622    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1711.656        E(kin)=773.176       temperature=964.262    |
 | Etotal =938.480    grad(E)=57.088     E(BOND)=212.130    E(ANGL)=340.832    |
 | E(IMPR)=74.626     E(VDW )=23.755     E(CDIH)=112.480    E(NOE )=174.657    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1736.409        E(kin)=787.093       temperature=981.619    |
 | Etotal =949.316    grad(E)=54.905     E(BOND)=198.104    E(ANGL)=376.825    |
 | E(IMPR)=75.730     E(VDW )=27.946     E(CDIH)=99.535     E(NOE )=171.176    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1734.133        E(kin)=810.524       temperature=1010.841   |
 | Etotal =923.609    grad(E)=54.080     E(BOND)=200.951    E(ANGL)=346.197    |
 | E(IMPR)=77.478     E(VDW )=30.219     E(CDIH)=78.779     E(NOE )=189.985    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1711.063        E(kin)=825.427       temperature=1029.427   |
 | Etotal =885.636    grad(E)=54.718     E(BOND)=169.106    E(ANGL)=343.544    |
 | E(IMPR)=94.118     E(VDW )=26.645     E(CDIH)=109.041    E(NOE )=143.183    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1742.478        E(kin)=828.543       temperature=1033.313   |
 | Etotal =913.935    grad(E)=53.348     E(BOND)=194.374    E(ANGL)=322.135    |
 | E(IMPR)=81.851     E(VDW )=24.353     E(CDIH)=138.344    E(NOE )=152.878    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1700.750        E(kin)=832.366       temperature=1038.081   |
 | Etotal =868.384    grad(E)=53.381     E(BOND)=188.075    E(ANGL)=338.070    |
 | E(IMPR)=74.262     E(VDW )=20.988     E(CDIH)=95.965     E(NOE )=151.023    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1687.949        E(kin)=783.862       temperature=977.590    |
 | Etotal =904.087    grad(E)=54.799     E(BOND)=209.970    E(ANGL)=358.038    |
 | E(IMPR)=94.716     E(VDW )=21.004     E(CDIH)=55.595     E(NOE )=164.764    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1673.725        E(kin)=829.067       temperature=1033.966   |
 | Etotal =844.658    grad(E)=51.197     E(BOND)=187.839    E(ANGL)=312.834    |
 | E(IMPR)=113.813    E(VDW )=18.363     E(CDIH)=59.476     E(NOE )=152.334    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1535.409        E(kin)=828.878       temperature=1033.731   |
 | Etotal =706.531    grad(E)=51.546     E(BOND)=170.119    E(ANGL)=304.404    |
 | E(IMPR)=80.894     E(VDW )=16.364     E(CDIH)=52.676     E(NOE )=82.074     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1526.215        E(kin)=801.978       temperature=1000.182   |
 | Etotal =724.237    grad(E)=51.483     E(BOND)=169.994    E(ANGL)=340.786    |
 | E(IMPR)=78.548     E(VDW )=16.166     E(CDIH)=61.373     E(NOE )=57.369     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1538.216        E(kin)=825.466       temperature=1029.476   |
 | Etotal =712.750    grad(E)=50.286     E(BOND)=169.707    E(ANGL)=353.651    |
 | E(IMPR)=100.415    E(VDW )=15.708     E(CDIH)=57.370     E(NOE )=15.899     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1477.369        E(kin)=817.085       temperature=1019.024   |
 | Etotal =660.283    grad(E)=52.852     E(BOND)=150.400    E(ANGL)=347.234    |
 | E(IMPR)=81.341     E(VDW )=14.964     E(CDIH)=42.955     E(NOE )=23.391     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1439.263        E(kin)=816.282       temperature=1018.022   |
 | Etotal =622.981    grad(E)=50.356     E(BOND)=164.517    E(ANGL)=311.742    |
 | E(IMPR)=67.335     E(VDW )=16.828     E(CDIH)=46.402     E(NOE )=16.158     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1488.788        E(kin)=795.447       temperature=992.037    |
 | Etotal =693.341    grad(E)=52.488     E(BOND)=202.181    E(ANGL)=306.504    |
 | E(IMPR)=84.090     E(VDW )=24.517     E(CDIH)=40.938     E(NOE )=35.110     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1546.897        E(kin)=813.782       temperature=1014.904   |
 | Etotal =733.114    grad(E)=50.895     E(BOND)=157.273    E(ANGL)=378.499    |
 | E(IMPR)=105.951    E(VDW )=32.588     E(CDIH)=32.289     E(NOE )=26.514     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1561.560        E(kin)=813.385       temperature=1014.408   |
 | Etotal =748.175    grad(E)=50.210     E(BOND)=193.783    E(ANGL)=323.634    |
 | E(IMPR)=83.261     E(VDW )=36.677     E(CDIH)=42.671     E(NOE )=68.149     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1550.534        E(kin)=789.665       temperature=984.827    |
 | Etotal =760.869    grad(E)=52.212     E(BOND)=173.751    E(ANGL)=376.294    |
 | E(IMPR)=100.549    E(VDW )=38.871     E(CDIH)=41.343     E(NOE )=30.061     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1502.969        E(kin)=849.324       temperature=1059.230   |
 | Etotal =653.645    grad(E)=52.137     E(BOND)=162.242    E(ANGL)=314.141    |
 | E(IMPR)=76.929     E(VDW )=34.423     E(CDIH)=40.139     E(NOE )=25.771     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1521.034        E(kin)=808.411       temperature=1008.205   |
 | Etotal =712.623    grad(E)=50.490     E(BOND)=200.087    E(ANGL)=318.446    |
 | E(IMPR)=103.925    E(VDW )=32.195     E(CDIH)=40.153     E(NOE )=17.817     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1499.454        E(kin)=781.502       temperature=974.646    |
 | Etotal =717.953    grad(E)=56.176     E(BOND)=201.848    E(ANGL)=360.121    |
 | E(IMPR)=62.822     E(VDW )=38.542     E(CDIH)=38.600     E(NOE )=16.019     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1577.803        E(kin)=787.305       temperature=981.883    |
 | Etotal =790.498    grad(E)=53.183     E(BOND)=206.013    E(ANGL)=340.905    |
 | E(IMPR)=116.194    E(VDW )=41.454     E(CDIH)=58.667     E(NOE )=27.266     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1630.224        E(kin)=767.054       temperature=956.627    |
 | Etotal =863.170    grad(E)=54.787     E(BOND)=204.817    E(ANGL)=431.898    |
 | E(IMPR)=122.054    E(VDW )=39.398     E(CDIH)=43.742     E(NOE )=21.261     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1603.131        E(kin)=815.073       temperature=1016.514   |
 | Etotal =788.058    grad(E)=52.701     E(BOND)=194.361    E(ANGL)=349.339    |
 | E(IMPR)=122.409    E(VDW )=43.654     E(CDIH)=58.397     E(NOE )=19.897     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1615.171        E(kin)=792.340       temperature=988.162    |
 | Etotal =822.831    grad(E)=53.049     E(BOND)=183.168    E(ANGL)=380.190    |
 | E(IMPR)=116.705    E(VDW )=48.990     E(CDIH)=71.003     E(NOE )=22.776     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1655.389        E(kin)=794.667       temperature=991.065    |
 | Etotal =860.722    grad(E)=55.729     E(BOND)=203.381    E(ANGL)=428.436    |
 | E(IMPR)=92.981     E(VDW )=50.242     E(CDIH)=70.987     E(NOE )=14.696     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1610.581        E(kin)=785.181       temperature=979.235    |
 | Etotal =825.399    grad(E)=54.152     E(BOND)=193.255    E(ANGL)=396.600    |
 | E(IMPR)=86.753     E(VDW )=48.637     E(CDIH)=84.670     E(NOE )=15.484     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1653.452        E(kin)=819.906       temperature=1022.542   |
 | Etotal =833.545    grad(E)=57.634     E(BOND)=201.920    E(ANGL)=379.912    |
 | E(IMPR)=104.335    E(VDW )=43.644     E(CDIH)=77.286     E(NOE )=26.447     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1671.298        E(kin)=766.088       temperature=955.423    |
 | Etotal =905.209    grad(E)=57.344     E(BOND)=219.054    E(ANGL)=415.806    |
 | E(IMPR)=99.676     E(VDW )=43.485     E(CDIH)=79.838     E(NOE )=47.351     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1665.249        E(kin)=794.524       temperature=990.886    |
 | Etotal =870.725    grad(E)=59.692     E(BOND)=248.337    E(ANGL)=382.398    |
 | E(IMPR)=93.494     E(VDW )=41.678     E(CDIH)=72.687     E(NOE )=32.131     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1649.163        E(kin)=781.474       temperature=974.611    |
 | Etotal =867.689    grad(E)=58.906     E(BOND)=231.398    E(ANGL)=420.944    |
 | E(IMPR)=95.657     E(VDW )=40.043     E(CDIH)=62.561     E(NOE )=17.086     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1637.503        E(kin)=795.034       temperature=991.522    |
 | Etotal =842.470    grad(E)=58.397     E(BOND)=209.673    E(ANGL)=386.029    |
 | E(IMPR)=105.804    E(VDW )=40.726     E(CDIH)=59.950     E(NOE )=40.288     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1576.233        E(kin)=810.974       temperature=1011.402   |
 | Etotal =765.258    grad(E)=55.830     E(BOND)=202.679    E(ANGL)=343.307    |
 | E(IMPR)=85.531     E(VDW )=41.755     E(CDIH)=61.096     E(NOE )=30.891     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1559.189        E(kin)=820.482       temperature=1023.260   |
 | Etotal =738.707    grad(E)=53.331     E(BOND)=208.848    E(ANGL)=348.365    |
 | E(IMPR)=80.729     E(VDW )=41.043     E(CDIH)=50.101     E(NOE )=9.619      |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1545.726        E(kin)=800.717       temperature=998.610    |
 | Etotal =745.009    grad(E)=58.425     E(BOND)=204.330    E(ANGL)=359.531    |
 | E(IMPR)=74.830     E(VDW )=41.524     E(CDIH)=40.245     E(NOE )=24.549     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1566.200        E(kin)=812.221       temperature=1012.957   |
 | Etotal =753.979    grad(E)=55.558     E(BOND)=201.674    E(ANGL)=339.820    |
 | E(IMPR)=89.882     E(VDW )=38.004     E(CDIH)=45.414     E(NOE )=39.184     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1592.285        E(kin)=796.865       temperature=993.806    |
 | Etotal =795.420    grad(E)=59.783     E(BOND)=231.517    E(ANGL)=382.446    |
 | E(IMPR)=71.632     E(VDW )=35.305     E(CDIH)=47.576     E(NOE )=26.944     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1593.631        E(kin)=779.866       temperature=972.605    |
 | Etotal =813.765    grad(E)=56.099     E(BOND)=233.858    E(ANGL)=349.094    |
 | E(IMPR)=102.833    E(VDW )=33.466     E(CDIH)=48.467     E(NOE )=46.048     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1594.023        E(kin)=773.054       temperature=964.111    |
 | Etotal =820.969    grad(E)=60.193     E(BOND)=239.562    E(ANGL)=384.788    |
 | E(IMPR)=78.003     E(VDW )=28.370     E(CDIH)=54.896     E(NOE )=35.351     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1577.925        E(kin)=821.799       temperature=1024.903   |
 | Etotal =756.126    grad(E)=55.445     E(BOND)=207.618    E(ANGL)=348.079    |
 | E(IMPR)=87.089     E(VDW )=28.967     E(CDIH)=52.445     E(NOE )=31.928     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1615.348        E(kin)=782.700       temperature=976.141    |
 | Etotal =832.648    grad(E)=55.765     E(BOND)=202.637    E(ANGL)=402.463    |
 | E(IMPR)=109.012    E(VDW )=27.770     E(CDIH)=47.801     E(NOE )=42.966     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1610.101        E(kin)=840.656       temperature=1048.420   |
 | Etotal =769.445    grad(E)=57.749     E(BOND)=223.357    E(ANGL)=369.297    |
 | E(IMPR)=74.666     E(VDW )=23.578     E(CDIH)=62.754     E(NOE )=15.792     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1615.128        E(kin)=765.974       temperature=955.280    |
 | Etotal =849.154    grad(E)=59.373     E(BOND)=250.601    E(ANGL)=417.806    |
 | E(IMPR)=78.214     E(VDW )=22.560     E(CDIH)=66.761     E(NOE )=13.211     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1624.755        E(kin)=777.431       temperature=969.569    |
 | Etotal =847.324    grad(E)=61.281     E(BOND)=251.036    E(ANGL)=392.689    |
 | E(IMPR)=76.602     E(VDW )=18.610     E(CDIH)=76.180     E(NOE )=32.207     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1614.420        E(kin)=762.368       temperature=950.783    |
 | Etotal =852.052    grad(E)=62.030     E(BOND)=254.562    E(ANGL)=387.762    |
 | E(IMPR)=105.994    E(VDW )=17.641     E(CDIH)=66.769     E(NOE )=19.325     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1586.421        E(kin)=804.492       temperature=1003.319   |
 | Etotal =781.929    grad(E)=60.678     E(BOND)=237.463    E(ANGL)=349.644    |
 | E(IMPR)=113.299    E(VDW )=15.658     E(CDIH)=54.205     E(NOE )=11.659     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1555.001        E(kin)=788.393       temperature=983.240    |
 | Etotal =766.608    grad(E)=61.496     E(BOND)=258.237    E(ANGL)=351.859    |
 | E(IMPR)=79.319     E(VDW )=13.866     E(CDIH)=39.821     E(NOE )=23.507     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1540.690        E(kin)=802.128       temperature=1000.369   |
 | Etotal =738.563    grad(E)=58.311     E(BOND)=216.820    E(ANGL)=345.532    |
 | E(IMPR)=83.862     E(VDW )=13.556     E(CDIH)=37.458     E(NOE )=41.334     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1576.408        E(kin)=758.541       temperature=946.011    |
 | Etotal =817.867    grad(E)=60.256     E(BOND)=237.551    E(ANGL)=395.646    |
 | E(IMPR)=100.433    E(VDW )=15.332     E(CDIH)=24.241     E(NOE )=44.664     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1533.346        E(kin)=812.102       temperature=1012.808   |
 | Etotal =721.244    grad(E)=54.730     E(BOND)=200.087    E(ANGL)=373.257    |
 | E(IMPR)=68.660     E(VDW )=15.796     E(CDIH)=38.825     E(NOE )=24.619     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1545.423        E(kin)=817.049       temperature=1018.979   |
 | Etotal =728.373    grad(E)=57.964     E(BOND)=221.961    E(ANGL)=333.962    |
 | E(IMPR)=94.081     E(VDW )=16.017     E(CDIH)=37.611     E(NOE )=24.742     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1536.735        E(kin)=784.967       temperature=978.968    |
 | Etotal =751.768    grad(E)=58.518     E(BOND)=223.139    E(ANGL)=364.488    |
 | E(IMPR)=85.978     E(VDW )=15.381     E(CDIH)=26.030     E(NOE )=36.751     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1536.254        E(kin)=829.894       temperature=1034.998   |
 | Etotal =706.360    grad(E)=55.807     E(BOND)=193.365    E(ANGL)=352.094    |
 | E(IMPR)=74.244     E(VDW )=16.053     E(CDIH)=28.709     E(NOE )=41.895     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1551.154        E(kin)=777.694       temperature=969.897    |
 | Etotal =773.460    grad(E)=61.436     E(BOND)=250.554    E(ANGL)=349.317    |
 | E(IMPR)=87.204     E(VDW )=18.145     E(CDIH)=43.880     E(NOE )=24.360     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1570.697        E(kin)=811.191       temperature=1011.672   |
 | Etotal =759.507    grad(E)=57.058     E(BOND)=216.594    E(ANGL)=348.818    |
 | E(IMPR)=88.804     E(VDW )=18.506     E(CDIH)=55.574     E(NOE )=31.211     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1591.320        E(kin)=792.509       temperature=988.373    |
 | Etotal =798.810    grad(E)=61.176     E(BOND)=251.959    E(ANGL)=384.503    |
 | E(IMPR)=75.385     E(VDW )=18.727     E(CDIH)=53.708     E(NOE )=14.528     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1596.064        E(kin)=811.242       temperature=1011.737   |
 | Etotal =784.822    grad(E)=60.563     E(BOND)=224.146    E(ANGL)=388.904    |
 | E(IMPR)=84.894     E(VDW )=20.180     E(CDIH)=46.652     E(NOE )=20.046     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1612.044        E(kin)=821.298       temperature=1024.278   |
 | Etotal =790.745    grad(E)=59.081     E(BOND)=231.629    E(ANGL)=373.665    |
 | E(IMPR)=92.829     E(VDW )=22.215     E(CDIH)=42.043     E(NOE )=28.365     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1563.963        E(kin)=854.732       temperature=1065.974   |
 | Etotal =709.231    grad(E)=54.980     E(BOND)=195.261    E(ANGL)=340.126    |
 | E(IMPR)=78.431     E(VDW )=27.023     E(CDIH)=39.264     E(NOE )=29.126     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1635.011        E(kin)=765.540       temperature=954.739    |
 | Etotal =869.471    grad(E)=60.676     E(BOND)=263.352    E(ANGL)=418.727    |
 | E(IMPR)=72.722     E(VDW )=33.535     E(CDIH)=51.745     E(NOE )=29.389     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1623.137        E(kin)=750.782       temperature=936.334    |
 | Etotal =872.354    grad(E)=60.699     E(BOND)=248.747    E(ANGL)=397.377    |
 | E(IMPR)=81.897     E(VDW )=34.206     E(CDIH)=58.280     E(NOE )=51.847     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1642.288        E(kin)=810.276       temperature=1010.532   |
 | Etotal =832.011    grad(E)=59.014     E(BOND)=222.743    E(ANGL)=437.392    |
 | E(IMPR)=65.882     E(VDW )=32.173     E(CDIH)=44.165     E(NOE )=29.657     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1638.835        E(kin)=809.857       temperature=1010.008   |
 | Etotal =828.978    grad(E)=56.394     E(BOND)=228.622    E(ANGL)=394.133    |
 | E(IMPR)=82.885     E(VDW )=28.059     E(CDIH)=56.311     E(NOE )=38.968     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1628.021        E(kin)=796.071       temperature=992.815    |
 | Etotal =831.950    grad(E)=59.714     E(BOND)=258.674    E(ANGL)=371.564    |
 | E(IMPR)=84.063     E(VDW )=26.408     E(CDIH)=60.894     E(NOE )=30.348     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1630.587        E(kin)=812.081       temperature=1012.783   |
 | Etotal =818.506    grad(E)=59.506     E(BOND)=245.971    E(ANGL)=370.837    |
 | E(IMPR)=84.331     E(VDW )=22.936     E(CDIH)=65.985     E(NOE )=28.447     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1639.776        E(kin)=816.521       temperature=1018.320   |
 | Etotal =823.255    grad(E)=58.894     E(BOND)=232.129    E(ANGL)=372.720    |
 | E(IMPR)=115.737    E(VDW )=19.548     E(CDIH)=52.829     E(NOE )=30.292     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1614.118        E(kin)=799.703       temperature=997.345    |
 | Etotal =814.415    grad(E)=58.429     E(BOND)=242.781    E(ANGL)=394.570    |
 | E(IMPR)=83.580     E(VDW )=18.037     E(CDIH)=55.878     E(NOE )=19.570     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1612.384        E(kin)=835.561       temperature=1042.066   |
 | Etotal =776.823    grad(E)=60.533     E(BOND)=225.980    E(ANGL)=380.545    |
 | E(IMPR)=96.478     E(VDW )=18.993     E(CDIH)=39.278     E(NOE )=15.548     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1600.613        E(kin)=789.221       temperature=984.273    |
 | Etotal =811.391    grad(E)=61.396     E(BOND)=262.304    E(ANGL)=370.702    |
 | E(IMPR)=87.873     E(VDW )=19.176     E(CDIH)=48.465     E(NOE )=22.870     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1603.123        E(kin)=795.463       temperature=992.057    |
 | Etotal =807.660    grad(E)=59.731     E(BOND)=260.316    E(ANGL)=362.629    |
 | E(IMPR)=69.613     E(VDW )=18.315     E(CDIH)=50.274     E(NOE )=46.514     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1618.413        E(kin)=805.870       temperature=1005.036   |
 | Etotal =812.544    grad(E)=60.150     E(BOND)=232.846    E(ANGL)=394.074    |
 | E(IMPR)=73.585     E(VDW )=20.649     E(CDIH)=61.222     E(NOE )=30.167     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1640.503        E(kin)=793.685       temperature=989.840    |
 | Etotal =846.818    grad(E)=59.382     E(BOND)=249.288    E(ANGL)=406.999    |
 | E(IMPR)=78.814     E(VDW )=22.013     E(CDIH)=51.533     E(NOE )=38.170     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1615.084        E(kin)=811.150       temperature=1011.622   |
 | Etotal =803.934    grad(E)=57.225     E(BOND)=213.043    E(ANGL)=395.843    |
 | E(IMPR)=81.442     E(VDW )=21.852     E(CDIH)=52.441     E(NOE )=39.312     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1616.714        E(kin)=786.983       temperature=981.481    |
 | Etotal =829.731    grad(E)=60.721     E(BOND)=239.193    E(ANGL)=426.174    |
 | E(IMPR)=68.747     E(VDW )=23.733     E(CDIH)=49.607     E(NOE )=22.278     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1628.500        E(kin)=814.206       temperature=1015.433   |
 | Etotal =814.294    grad(E)=60.107     E(BOND)=236.467    E(ANGL)=424.843    |
 | E(IMPR)=59.347     E(VDW )=22.989     E(CDIH)=54.719     E(NOE )=15.928     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1620.750        E(kin)=845.972       temperature=1055.049   |
 | Etotal =774.778    grad(E)=57.258     E(BOND)=216.499    E(ANGL)=372.949    |
 | E(IMPR)=95.853     E(VDW )=21.563     E(CDIH)=55.265     E(NOE )=12.650     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1625.449        E(kin)=769.990       temperature=960.289    |
 | Etotal =855.459    grad(E)=63.332     E(BOND)=258.312    E(ANGL)=406.241    |
 | E(IMPR)=82.310     E(VDW )=22.957     E(CDIH)=50.496     E(NOE )=35.143     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1634.249        E(kin)=815.119       temperature=1016.572   |
 | Etotal =819.129    grad(E)=61.007     E(BOND)=268.212    E(ANGL)=350.383    |
 | E(IMPR)=88.060     E(VDW )=24.226     E(CDIH)=56.507     E(NOE )=31.742     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1624.179        E(kin)=798.734       temperature=996.137    |
 | Etotal =825.445    grad(E)=59.017     E(BOND)=236.000    E(ANGL)=390.795    |
 | E(IMPR)=87.886     E(VDW )=26.288     E(CDIH)=62.926     E(NOE )=21.551     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1598.017        E(kin)=776.878       temperature=968.880    |
 | Etotal =821.139    grad(E)=62.233     E(BOND)=217.135    E(ANGL)=395.559    |
 | E(IMPR)=62.296     E(VDW )=31.199     E(CDIH)=74.526     E(NOE )=40.424     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1627.421        E(kin)=778.543       temperature=970.955    |
 | Etotal =848.879    grad(E)=62.058     E(BOND)=235.779    E(ANGL)=421.194    |
 | E(IMPR)=69.873     E(VDW )=33.766     E(CDIH)=67.798     E(NOE )=20.468     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1654.803        E(kin)=786.409       temperature=980.766    |
 | Etotal =868.394    grad(E)=62.991     E(BOND)=230.471    E(ANGL)=420.311    |
 | E(IMPR)=93.069     E(VDW )=31.926     E(CDIH)=63.917     E(NOE )=28.700     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1638.049        E(kin)=798.979       temperature=996.443    |
 | Etotal =839.070    grad(E)=62.360     E(BOND)=249.150    E(ANGL)=403.597    |
 | E(IMPR)=58.194     E(VDW )=26.834     E(CDIH)=63.233     E(NOE )=38.062     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1625.902        E(kin)=816.214       temperature=1017.937   |
 | Etotal =809.688    grad(E)=62.943     E(BOND)=249.945    E(ANGL)=375.458    |
 | E(IMPR)=89.366     E(VDW )=23.822     E(CDIH)=55.453     E(NOE )=15.644     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1607.872        E(kin)=777.190       temperature=969.268    |
 | Etotal =830.682    grad(E)=60.980     E(BOND)=256.730    E(ANGL)=392.450    |
 | E(IMPR)=83.900     E(VDW )=20.166     E(CDIH)=46.430     E(NOE )=31.007     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1602.637        E(kin)=822.380       temperature=1025.627   |
 | Etotal =780.257    grad(E)=59.213     E(BOND)=233.016    E(ANGL)=370.155    |
 | E(IMPR)=90.666     E(VDW )=18.705     E(CDIH)=42.261     E(NOE )=25.452     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1588.113        E(kin)=818.557       temperature=1020.859   |
 | Etotal =769.555    grad(E)=62.888     E(BOND)=252.612    E(ANGL)=348.612    |
 | E(IMPR)=73.265     E(VDW )=18.097     E(CDIH)=47.334     E(NOE )=29.636     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1544.788        E(kin)=816.294       temperature=1018.037   |
 | Etotal =728.494    grad(E)=57.530     E(BOND)=237.618    E(ANGL)=345.355    |
 | E(IMPR)=68.020     E(VDW )=18.060     E(CDIH)=42.491     E(NOE )=16.950     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1547.584        E(kin)=786.558       temperature=980.952    |
 | Etotal =761.025    grad(E)=63.153     E(BOND)=254.489    E(ANGL)=358.941    |
 | E(IMPR)=79.920     E(VDW )=18.610     E(CDIH)=39.218     E(NOE )=9.848      |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1559.025        E(kin)=820.400       temperature=1023.157   |
 | Etotal =738.625    grad(E)=60.269     E(BOND)=213.617    E(ANGL)=365.636    |
 | E(IMPR)=91.860     E(VDW )=17.405     E(CDIH)=34.206     E(NOE )=15.902     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1542.069        E(kin)=809.642       temperature=1009.741   |
 | Etotal =732.427    grad(E)=59.066     E(BOND)=238.449    E(ANGL)=336.952    |
 | E(IMPR)=89.740     E(VDW )=16.262     E(CDIH)=29.637     E(NOE )=21.387     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1567.303        E(kin)=788.909       temperature=983.883    |
 | Etotal =778.394    grad(E)=61.178     E(BOND)=221.882    E(ANGL)=409.672    |
 | E(IMPR)=84.144     E(VDW )=15.925     E(CDIH)=26.422     E(NOE )=20.348     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1591.142        E(kin)=837.081       temperature=1043.962   |
 | Etotal =754.061    grad(E)=57.933     E(BOND)=243.592    E(ANGL)=338.406    |
 | E(IMPR)=93.805     E(VDW )=19.238     E(CDIH)=33.582     E(NOE )=25.438     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1573.925        E(kin)=779.071       temperature=971.614    |
 | Etotal =794.854    grad(E)=61.415     E(BOND)=229.564    E(ANGL)=397.435    |
 | E(IMPR)=96.204     E(VDW )=19.145     E(CDIH)=28.161     E(NOE )=24.344     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1569.435        E(kin)=812.958       temperature=1013.877   |
 | Etotal =756.476    grad(E)=62.094     E(BOND)=242.682    E(ANGL)=369.521    |
 | E(IMPR)=88.347     E(VDW )=20.578     E(CDIH)=24.530     E(NOE )=10.819     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1583.025        E(kin)=784.550       temperature=978.448    |
 | Etotal =798.474    grad(E)=61.951     E(BOND)=260.901    E(ANGL)=389.065    |
 | E(IMPR)=77.782     E(VDW )=19.136     E(CDIH)=33.147     E(NOE )=18.442     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1566.460        E(kin)=798.332       temperature=995.636    |
 | Etotal =768.127    grad(E)=62.957     E(BOND)=258.664    E(ANGL)=375.393    |
 | E(IMPR)=65.415     E(VDW )=18.730     E(CDIH)=36.656     E(NOE )=13.269     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1577.363        E(kin)=758.215       temperature=945.603    |
 | Etotal =819.148    grad(E)=62.582     E(BOND)=248.269    E(ANGL)=415.308    |
 | E(IMPR)=79.904     E(VDW )=18.107     E(CDIH)=36.075     E(NOE )=21.485     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1599.095        E(kin)=764.035       temperature=952.862    |
 | Etotal =835.060    grad(E)=61.150     E(BOND)=268.751    E(ANGL)=409.605    |
 | E(IMPR)=77.291     E(VDW )=17.927     E(CDIH)=37.149     E(NOE )=24.337     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1586.732        E(kin)=782.010       temperature=975.280    |
 | Etotal =804.722    grad(E)=62.685     E(BOND)=263.527    E(ANGL)=396.418    |
 | E(IMPR)=71.609     E(VDW )=18.511     E(CDIH)=36.226     E(NOE )=18.430     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1596.739        E(kin)=810.644       temperature=1010.990   |
 | Etotal =786.096    grad(E)=60.766     E(BOND)=265.624    E(ANGL)=362.668    |
 | E(IMPR)=71.538     E(VDW )=21.102     E(CDIH)=38.148     E(NOE )=27.015     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1621.816        E(kin)=789.865       temperature=985.076    |
 | Etotal =831.952    grad(E)=60.532     E(BOND)=240.532    E(ANGL)=420.766    |
 | E(IMPR)=79.004     E(VDW )=20.989     E(CDIH)=48.924     E(NOE )=21.736     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1645.136        E(kin)=737.845       temperature=920.199    |
 | Etotal =907.291    grad(E)=64.299     E(BOND)=268.031    E(ANGL)=434.259    |
 | E(IMPR)=116.029    E(VDW )=21.849     E(CDIH)=45.921     E(NOE )=21.204     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1617.291        E(kin)=773.900       temperature=965.166    |
 | Etotal =843.390    grad(E)=61.589     E(BOND)=244.239    E(ANGL)=398.789    |
 | E(IMPR)=105.325    E(VDW )=21.883     E(CDIH)=51.585     E(NOE )=21.570     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1602.950        E(kin)=821.021       temperature=1023.932   |
 | Etotal =781.929    grad(E)=57.719     E(BOND)=223.202    E(ANGL)=390.784    |
 | E(IMPR)=91.050     E(VDW )=19.562     E(CDIH)=39.283     E(NOE )=18.048     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1626.956        E(kin)=798.278       temperature=995.568    |
 | Etotal =828.678    grad(E)=60.619     E(BOND)=252.317    E(ANGL)=385.837    |
 | E(IMPR)=104.411    E(VDW )=17.586     E(CDIH)=39.729     E(NOE )=28.797     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1628.897        E(kin)=781.847       temperature=975.077    |
 | Etotal =847.050    grad(E)=63.656     E(BOND)=256.813    E(ANGL)=406.904    |
 | E(IMPR)=100.099    E(VDW )=18.268     E(CDIH)=45.922     E(NOE )=19.044     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1623.902        E(kin)=844.141       temperature=1052.766   |
 | Etotal =779.761    grad(E)=57.928     E(BOND)=206.069    E(ANGL)=398.228    |
 | E(IMPR)=100.912    E(VDW )=18.842     E(CDIH)=45.734     E(NOE )=9.976      |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1617.857        E(kin)=781.471       temperature=974.608    |
 | Etotal =836.385    grad(E)=62.971     E(BOND)=245.633    E(ANGL)=421.534    |
 | E(IMPR)=87.759     E(VDW )=18.712     E(CDIH)=52.725     E(NOE )=10.022     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1618.169        E(kin)=782.037       temperature=975.313    |
 | Etotal =836.133    grad(E)=65.324     E(BOND)=273.695    E(ANGL)=392.611    |
 | E(IMPR)=92.992     E(VDW )=17.600     E(CDIH)=42.882     E(NOE )=16.352     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1609.512        E(kin)=852.727       temperature=1063.474   |
 | Etotal =756.785    grad(E)=60.050     E(BOND)=249.893    E(ANGL)=348.380    |
 | E(IMPR)=74.650     E(VDW )=16.147     E(CDIH)=40.929     E(NOE )=26.786     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1594.482        E(kin)=860.900       temperature=1073.667   |
 | Etotal =733.582    grad(E)=59.571     E(BOND)=244.283    E(ANGL)=321.861    |
 | E(IMPR)=87.873     E(VDW )=16.823     E(CDIH)=39.541     E(NOE )=23.200     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1588.440        E(kin)=787.364       temperature=981.957    |
 | Etotal =801.076    grad(E)=63.859     E(BOND)=268.400    E(ANGL)=376.522    |
 | E(IMPR)=92.001     E(VDW )=16.114     E(CDIH)=28.817     E(NOE )=19.223     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1604.746        E(kin)=834.686       temperature=1040.975   |
 | Etotal =770.060    grad(E)=61.413     E(BOND)=246.904    E(ANGL)=380.292    |
 | E(IMPR)=79.014     E(VDW )=14.733     E(CDIH)=36.254     E(NOE )=12.863     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1566.906        E(kin)=839.174       temperature=1046.572   |
 | Etotal =727.732    grad(E)=59.711     E(BOND)=230.712    E(ANGL)=358.617    |
 | E(IMPR)=71.484     E(VDW )=14.326     E(CDIH)=34.850     E(NOE )=17.743     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1541.827        E(kin)=799.289       temperature=996.829    |
 | Etotal =742.538    grad(E)=61.467     E(BOND)=229.117    E(ANGL)=366.227    |
 | E(IMPR)=83.876     E(VDW )=14.824     E(CDIH)=38.029     E(NOE )=10.465     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1588.597        E(kin)=814.121       temperature=1015.327   |
 | Etotal =774.475    grad(E)=62.493     E(BOND)=268.359    E(ANGL)=349.032    |
 | E(IMPR)=99.108     E(VDW )=16.958     E(CDIH)=29.183     E(NOE )=11.836     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1568.004        E(kin)=833.387       temperature=1039.354   |
 | Etotal =734.617    grad(E)=59.196     E(BOND)=207.799    E(ANGL)=373.850    |
 | E(IMPR)=85.141     E(VDW )=16.748     E(CDIH)=30.525     E(NOE )=20.554     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1604.244        E(kin)=822.731       temperature=1026.065   |
 | Etotal =781.512    grad(E)=63.569     E(BOND)=224.565    E(ANGL)=413.100    |
 | E(IMPR)=72.778     E(VDW )=18.266     E(CDIH)=35.733     E(NOE )=17.070     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1599.820        E(kin)=804.947       temperature=1003.885   |
 | Etotal =794.874    grad(E)=64.395     E(BOND)=273.128    E(ANGL)=379.343    |
 | E(IMPR)=73.769     E(VDW )=18.777     E(CDIH)=33.206     E(NOE )=16.651     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1615.028        E(kin)=810.885       temperature=1011.291   |
 | Etotal =804.143    grad(E)=64.008     E(BOND)=273.256    E(ANGL)=366.162    |
 | E(IMPR)=74.115     E(VDW )=18.595     E(CDIH)=46.686     E(NOE )=25.329     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1653.038        E(kin)=841.070       temperature=1048.937   |
 | Etotal =811.967    grad(E)=64.704     E(BOND)=265.017    E(ANGL)=377.661    |
 | E(IMPR)=84.548     E(VDW )=18.989     E(CDIH)=37.759     E(NOE )=27.992     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1607.061        E(kin)=764.071       temperature=952.907    |
 | Etotal =842.991    grad(E)=66.853     E(BOND)=259.178    E(ANGL)=431.461    |
 | E(IMPR)=78.329     E(VDW )=20.991     E(CDIH)=36.083     E(NOE )=16.949     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1605.621        E(kin)=780.566       temperature=973.479    |
 | Etotal =825.055    grad(E)=66.216     E(BOND)=265.303    E(ANGL)=406.580    |
 | E(IMPR)=75.033     E(VDW )=23.693     E(CDIH)=33.443     E(NOE )=21.003     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1605.329        E(kin)=806.883       temperature=1006.300   |
 | Etotal =798.446    grad(E)=62.786     E(BOND)=250.737    E(ANGL)=366.871    |
 | E(IMPR)=90.072     E(VDW )=27.275     E(CDIH)=40.024     E(NOE )=23.466     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1605.525        E(kin)=751.770       temperature=937.566    |
 | Etotal =853.755    grad(E)=66.272     E(BOND)=266.136    E(ANGL)=404.256    |
 | E(IMPR)=96.475     E(VDW )=28.685     E(CDIH)=33.111     E(NOE )=25.092     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1595.370        E(kin)=788.927       temperature=983.906    |
 | Etotal =806.443    grad(E)=63.292     E(BOND)=270.256    E(ANGL)=385.497    |
 | E(IMPR)=80.393     E(VDW )=25.806     E(CDIH)=30.735     E(NOE )=13.756     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1592.487        E(kin)=819.896       temperature=1022.529   |
 | Etotal =772.591    grad(E)=61.736     E(BOND)=251.268    E(ANGL)=387.247    |
 | E(IMPR)=64.622     E(VDW )=26.367     E(CDIH)=30.352     E(NOE )=12.735     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1591.089        E(kin)=814.102       temperature=1015.303   |
 | Etotal =776.987    grad(E)=64.908     E(BOND)=260.336    E(ANGL)=363.073    |
 | E(IMPR)=88.905     E(VDW )=26.194     E(CDIH)=30.108     E(NOE )=8.370      |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1609.565        E(kin)=780.671       temperature=973.609    |
 | Etotal =828.894    grad(E)=65.962     E(BOND)=282.449    E(ANGL)=368.720    |
 | E(IMPR)=95.273     E(VDW )=25.711     E(CDIH)=38.774     E(NOE )=17.968     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1613.681        E(kin)=820.441       temperature=1023.209   |
 | Etotal =793.240    grad(E)=61.772     E(BOND)=277.701    E(ANGL)=359.493    |
 | E(IMPR)=84.309     E(VDW )=25.339     E(CDIH)=35.216     E(NOE )=11.181     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1603.912        E(kin)=816.651       temperature=1018.482   |
 | Etotal =787.261    grad(E)=65.047     E(BOND)=295.933    E(ANGL)=350.093    |
 | E(IMPR)=80.145     E(VDW )=24.072     E(CDIH)=33.597     E(NOE )=3.422      |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1585.348        E(kin)=824.370       temperature=1028.109   |
 | Etotal =760.978    grad(E)=63.458     E(BOND)=274.199    E(ANGL)=328.055    |
 | E(IMPR)=77.957     E(VDW )=23.126     E(CDIH)=33.551     E(NOE )=24.090     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1596.243        E(kin)=784.672       temperature=978.599    |
 | Etotal =811.571    grad(E)=62.116     E(BOND)=253.622    E(ANGL)=386.746    |
 | E(IMPR)=91.675     E(VDW )=24.039     E(CDIH)=30.199     E(NOE )=25.290     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1613.566        E(kin)=788.027       temperature=982.783    |
 | Etotal =825.539    grad(E)=66.720     E(BOND)=287.198    E(ANGL)=396.074    |
 | E(IMPR)=72.715     E(VDW )=24.845     E(CDIH)=29.886     E(NOE )=14.822     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1586.067        E(kin)=778.949       temperature=971.463    |
 | Etotal =807.118    grad(E)=66.028     E(BOND)=290.673    E(ANGL)=379.788    |
 | E(IMPR)=76.968     E(VDW )=21.664     E(CDIH)=28.953     E(NOE )=9.072      |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1577.864        E(kin)=841.563       temperature=1049.551   |
 | Etotal =736.301    grad(E)=62.343     E(BOND)=246.385    E(ANGL)=362.400    |
 | E(IMPR)=62.694     E(VDW )=20.899     E(CDIH)=28.259     E(NOE )=15.664     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1557.859        E(kin)=816.041       temperature=1017.721   |
 | Etotal =741.818    grad(E)=62.611     E(BOND)=246.984    E(ANGL)=355.809    |
 | E(IMPR)=81.181     E(VDW )=20.664     E(CDIH)=24.661     E(NOE )=12.520     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1556.053        E(kin)=851.676       temperature=1062.164   |
 | Etotal =704.376    grad(E)=61.904     E(BOND)=228.276    E(ANGL)=354.661    |
 | E(IMPR)=58.754     E(VDW )=21.327     E(CDIH)=28.983     E(NOE )=12.375     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1560.650        E(kin)=790.832       temperature=986.282    |
 | Etotal =769.818    grad(E)=61.604     E(BOND)=216.213    E(ANGL)=401.772    |
 | E(IMPR)=93.021     E(VDW )=19.974     E(CDIH)=29.226     E(NOE )=9.612      |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1574.920        E(kin)=832.871       temperature=1038.711   |
 | Etotal =742.049    grad(E)=64.415     E(BOND)=247.138    E(ANGL)=368.613    |
 | E(IMPR)=64.425     E(VDW )=19.319     E(CDIH)=30.224     E(NOE )=12.331     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1567.259        E(kin)=844.773       temperature=1053.554   |
 | Etotal =722.487    grad(E)=60.869     E(BOND)=236.001    E(ANGL)=357.864    |
 | E(IMPR)=68.758     E(VDW )=18.183     E(CDIH)=30.505     E(NOE )=11.177     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1582.308        E(kin)=822.278       temperature=1025.500   |
 | Etotal =760.029    grad(E)=63.091     E(BOND)=246.120    E(ANGL)=371.636    |
 | E(IMPR)=76.017     E(VDW )=17.324     E(CDIH)=27.822     E(NOE )=21.110     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1594.812        E(kin)=779.944       temperature=972.703    |
 | Etotal =814.868    grad(E)=63.314     E(BOND)=266.433    E(ANGL)=399.571    |
 | E(IMPR)=82.150     E(VDW )=14.535     E(CDIH)=33.111     E(NOE )=19.069     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1596.480        E(kin)=794.302       temperature=990.609    |
 | Etotal =802.178    grad(E)=66.595     E(BOND)=249.294    E(ANGL)=406.815    |
 | E(IMPR)=71.674     E(VDW )=15.282     E(CDIH)=39.872     E(NOE )=19.240     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1632.747        E(kin)=871.620       temperature=1087.036   |
 | Etotal =761.127    grad(E)=64.240     E(BOND)=240.545    E(ANGL)=376.168    |
 | E(IMPR)=66.156     E(VDW )=15.958     E(CDIH)=38.536     E(NOE )=23.764     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1608.634        E(kin)=787.017       temperature=981.524    |
 | Etotal =821.617    grad(E)=68.477     E(BOND)=275.723    E(ANGL)=413.119    |
 | E(IMPR)=67.677     E(VDW )=14.469     E(CDIH)=24.817     E(NOE )=25.810     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1590.196        E(kin)=766.284       temperature=955.667    |
 | Etotal =823.912    grad(E)=70.011     E(BOND)=327.934    E(ANGL)=365.020    |
 | E(IMPR)=70.818     E(VDW )=13.566     E(CDIH)=31.509     E(NOE )=15.065     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1569.445        E(kin)=813.760       temperature=1014.877   |
 | Etotal =755.684    grad(E)=64.513     E(BOND)=254.785    E(ANGL)=364.000    |
 | E(IMPR)=81.414     E(VDW )=15.262     E(CDIH)=30.213     E(NOE )=10.010     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1574.913        E(kin)=813.716       temperature=1014.822   |
 | Etotal =761.197    grad(E)=64.896     E(BOND)=265.619    E(ANGL)=356.136    |
 | E(IMPR)=74.147     E(VDW )=16.686     E(CDIH)=25.255     E(NOE )=23.352     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1589.119        E(kin)=826.868       temperature=1031.224   |
 | Etotal =762.251    grad(E)=65.884     E(BOND)=288.412    E(ANGL)=340.581    |
 | E(IMPR)=71.962     E(VDW )=17.573     E(CDIH)=23.028     E(NOE )=20.694     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1593.110        E(kin)=808.668       temperature=1008.526   |
 | Etotal =784.442    grad(E)=67.513     E(BOND)=278.503    E(ANGL)=359.696    |
 | E(IMPR)=76.532     E(VDW )=17.932     E(CDIH)=35.229     E(NOE )=16.550     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1601.730        E(kin)=794.929       temperature=991.391    |
 | Etotal =806.802    grad(E)=68.520     E(BOND)=293.052    E(ANGL)=363.315    |
 | E(IMPR)=82.668     E(VDW )=17.993     E(CDIH)=39.583     E(NOE )=10.191     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1604.006        E(kin)=814.420       temperature=1015.699   |
 | Etotal =789.586    grad(E)=65.521     E(BOND)=280.866    E(ANGL)=365.559    |
 | E(IMPR)=73.372     E(VDW )=19.576     E(CDIH)=35.148     E(NOE )=15.066     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1593.308        E(kin)=800.226       temperature=997.997    |
 | Etotal =793.082    grad(E)=68.184     E(BOND)=321.399    E(ANGL)=338.208    |
 | E(IMPR)=70.958     E(VDW )=19.569     E(CDIH)=36.140     E(NOE )=6.808      |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1584.674        E(kin)=791.827       temperature=987.523    |
 | Etotal =792.847    grad(E)=67.742     E(BOND)=292.259    E(ANGL)=364.351    |
 | E(IMPR)=67.263     E(VDW )=17.777     E(CDIH)=31.018     E(NOE )=20.179     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1628.168        E(kin)=765.169       temperature=954.277    |
 | Etotal =862.999    grad(E)=72.323     E(BOND)=345.205    E(ANGL)=365.019    |
 | E(IMPR)=80.170     E(VDW )=17.741     E(CDIH)=37.780     E(NOE )=17.085     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1620.514        E(kin)=818.528       temperature=1020.823   |
 | Etotal =801.986    grad(E)=68.763     E(BOND)=287.063    E(ANGL)=353.017    |
 | E(IMPR)=73.200     E(VDW )=18.399     E(CDIH)=42.145     E(NOE )=28.162     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1594.811        E(kin)=758.620       temperature=946.109    |
 | Etotal =836.191    grad(E)=68.860     E(BOND)=286.794    E(ANGL)=402.150    |
 | E(IMPR)=71.497     E(VDW )=19.958     E(CDIH)=42.880     E(NOE )=12.912     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1590.535        E(kin)=791.987       temperature=987.723    |
 | Etotal =798.547    grad(E)=65.181     E(BOND)=278.786    E(ANGL)=363.175    |
 | E(IMPR)=60.991     E(VDW )=20.102     E(CDIH)=53.172     E(NOE )=22.323     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1603.893        E(kin)=804.006       temperature=1002.712   |
 | Etotal =799.887    grad(E)=65.154     E(BOND)=298.455    E(ANGL)=343.310    |
 | E(IMPR)=74.070     E(VDW )=21.269     E(CDIH)=46.890     E(NOE )=15.893     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1635.848        E(kin)=839.102       temperature=1046.482   |
 | Etotal =796.745    grad(E)=66.527     E(BOND)=247.440    E(ANGL)=393.491    |
 | E(IMPR)=68.078     E(VDW )=21.705     E(CDIH)=46.003     E(NOE )=20.028     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1631.294        E(kin)=800.741       temperature=998.640    |
 | Etotal =830.553    grad(E)=68.507     E(BOND)=293.825    E(ANGL)=389.476    |
 | E(IMPR)=50.689     E(VDW )=20.643     E(CDIH)=49.285     E(NOE )=26.636     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1625.677        E(kin)=817.711       temperature=1019.804   |
 | Etotal =807.966    grad(E)=65.579     E(BOND)=269.062    E(ANGL)=372.613    |
 | E(IMPR)=81.014     E(VDW )=21.316     E(CDIH)=54.185     E(NOE )=9.776      |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1648.809        E(kin)=755.095       temperature=941.712    |
 | Etotal =893.714    grad(E)=70.919     E(BOND)=316.816    E(ANGL)=408.525    |
 | E(IMPR)=78.734     E(VDW )=22.102     E(CDIH)=52.717     E(NOE )=14.819     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1621.384        E(kin)=772.060       temperature=962.871    |
 | Etotal =849.324    grad(E)=69.120     E(BOND)=332.131    E(ANGL)=374.010    |
 | E(IMPR)=69.345     E(VDW )=21.813     E(CDIH)=42.884     E(NOE )=9.140      |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1615.530        E(kin)=857.653       temperature=1069.618   |
 | Etotal =757.876    grad(E)=64.620     E(BOND)=256.661    E(ANGL)=360.308    |
 | E(IMPR)=77.599     E(VDW )=21.249     E(CDIH)=29.880     E(NOE )=12.180     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1640.916        E(kin)=841.066       temperature=1048.931   |
 | Etotal =799.850    grad(E)=66.315     E(BOND)=289.557    E(ANGL)=360.084    |
 | E(IMPR)=82.563     E(VDW )=22.469     E(CDIH)=26.975     E(NOE )=18.202     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1615.110        E(kin)=810.296       temperature=1010.557   |
 | Etotal =804.814    grad(E)=70.056     E(BOND)=302.526    E(ANGL)=357.815    |
 | E(IMPR)=70.586     E(VDW )=25.598     E(CDIH)=36.376     E(NOE )=11.913     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1624.840        E(kin)=756.888       temperature=943.949    |
 | Etotal =867.952    grad(E)=69.826     E(BOND)=312.228    E(ANGL)=405.979    |
 | E(IMPR)=82.051     E(VDW )=23.666     E(CDIH)=37.218     E(NOE )=6.811      |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1608.154        E(kin)=822.063       temperature=1025.232   |
 | Etotal =786.091    grad(E)=67.577     E(BOND)=287.885    E(ANGL)=389.254    |
 | E(IMPR)=50.118     E(VDW )=20.581     E(CDIH)=31.905     E(NOE )=6.348      |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1609.025        E(kin)=762.179       temperature=950.547    |
 | Etotal =846.846    grad(E)=68.671     E(BOND)=247.497    E(ANGL)=444.440    |
 | E(IMPR)=89.292     E(VDW )=17.312     E(CDIH)=33.898     E(NOE )=14.406     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1605.994        E(kin)=824.916       temperature=1028.789   |
 | Etotal =781.078    grad(E)=68.108     E(BOND)=291.689    E(ANGL)=350.891    |
 | E(IMPR)=61.826     E(VDW )=16.566     E(CDIH)=33.789     E(NOE )=26.317     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1586.026        E(kin)=760.911       temperature=948.966    |
 | Etotal =825.115    grad(E)=68.932     E(BOND)=272.154    E(ANGL)=406.005    |
 | E(IMPR)=78.643     E(VDW )=15.658     E(CDIH)=31.666     E(NOE )=20.989     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1583.964        E(kin)=823.195       temperature=1026.644   |
 | Etotal =760.768    grad(E)=65.675     E(BOND)=258.545    E(ANGL)=368.768    |
 | E(IMPR)=61.094     E(VDW )=16.257     E(CDIH)=32.485     E(NOE )=23.620     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1595.014        E(kin)=788.043       temperature=982.804    |
 | Etotal =806.970    grad(E)=65.854     E(BOND)=271.346    E(ANGL)=354.722    |
 | E(IMPR)=102.781    E(VDW )=17.250     E(CDIH)=35.093     E(NOE )=25.779     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1610.159        E(kin)=832.691       temperature=1038.486   |
 | Etotal =777.468    grad(E)=64.302     E(BOND)=232.036    E(ANGL)=378.976    |
 | E(IMPR)=91.079     E(VDW )=17.034     E(CDIH)=39.009     E(NOE )=19.335     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1648.271        E(kin)=773.400       temperature=964.542    |
 | Etotal =874.871    grad(E)=68.926     E(BOND)=308.608    E(ANGL)=400.489    |
 | E(IMPR)=94.564     E(VDW )=16.733     E(CDIH)=30.217     E(NOE )=24.261     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1634.579        E(kin)=824.075       temperature=1027.741   |
 | Etotal =810.504    grad(E)=64.702     E(BOND)=274.376    E(ANGL)=355.672    |
 | E(IMPR)=93.220     E(VDW )=15.997     E(CDIH)=31.732     E(NOE )=39.507     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1610.546        E(kin)=802.210       temperature=1000.472   |
 | Etotal =808.336    grad(E)=66.648     E(BOND)=286.604    E(ANGL)=369.732    |
 | E(IMPR)=78.663     E(VDW )=16.408     E(CDIH)=36.861     E(NOE )=20.067     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1614.455        E(kin)=777.076       temperature=969.127    |
 | Etotal =837.379    grad(E)=69.808     E(BOND)=287.190    E(ANGL)=401.801    |
 | E(IMPR)=65.628     E(VDW )=17.311     E(CDIH)=44.838     E(NOE )=20.611     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1633.984        E(kin)=786.373       temperature=980.721    |
 | Etotal =847.611    grad(E)=69.351     E(BOND)=310.318    E(ANGL)=385.833    |
 | E(IMPR)=74.544     E(VDW )=15.737     E(CDIH)=44.897     E(NOE )=16.283     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1600.140        E(kin)=785.702       temperature=979.883    |
 | Etotal =814.438    grad(E)=69.373     E(BOND)=307.884    E(ANGL)=365.697    |
 | E(IMPR)=76.718     E(VDW )=15.158     E(CDIH)=35.373     E(NOE )=13.609     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1558.160        E(kin)=809.241       temperature=1009.241   |
 | Etotal =748.919    grad(E)=64.863     E(BOND)=262.690    E(ANGL)=360.261    |
 | E(IMPR)=63.929     E(VDW )=14.063     E(CDIH)=28.744     E(NOE )=19.233     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1579.609        E(kin)=833.208       temperature=1039.131   |
 | Etotal =746.401    grad(E)=64.544     E(BOND)=264.568    E(ANGL)=364.310    |
 | E(IMPR)=59.851     E(VDW )=14.028     E(CDIH)=26.010     E(NOE )=17.635     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1584.691        E(kin)=809.437       temperature=1009.485   |
 | Etotal =775.254    grad(E)=65.809     E(BOND)=278.717    E(ANGL)=353.963    |
 | E(IMPR)=74.388     E(VDW )=14.898     E(CDIH)=35.702     E(NOE )=17.587     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1586.099        E(kin)=785.685       temperature=979.862    |
 | Etotal =800.415    grad(E)=69.773     E(BOND)=265.075    E(ANGL)=399.217    |
 | E(IMPR)=69.718     E(VDW )=14.619     E(CDIH)=43.227     E(NOE )=8.558      |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1620.522        E(kin)=754.214       temperature=940.614    |
 | Etotal =866.308    grad(E)=70.194     E(BOND)=278.718    E(ANGL)=430.301    |
 | E(IMPR)=82.448     E(VDW )=15.351     E(CDIH)=48.034     E(NOE )=11.456     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1591.857        E(kin)=817.155       temperature=1019.110   |
 | Etotal =774.702    grad(E)=66.613     E(BOND)=276.623    E(ANGL)=353.936    |
 | E(IMPR)=85.539     E(VDW )=17.736     E(CDIH)=34.914     E(NOE )=5.953      |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1607.503        E(kin)=785.110       temperature=979.146    |
 | Etotal =822.393    grad(E)=67.909     E(BOND)=263.664    E(ANGL)=374.145    |
 | E(IMPR)=107.616    E(VDW )=19.122     E(CDIH)=41.715     E(NOE )=16.131     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1624.502        E(kin)=808.782       temperature=1008.669   |
 | Etotal =815.719    grad(E)=66.554     E(BOND)=274.876    E(ANGL)=380.165    |
 | E(IMPR)=82.553     E(VDW )=21.984     E(CDIH)=35.521     E(NOE )=20.619     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1619.528        E(kin)=812.488       temperature=1013.291   |
 | Etotal =807.040    grad(E)=68.042     E(BOND)=295.274    E(ANGL)=368.514    |
 | E(IMPR)=60.195     E(VDW )=21.895     E(CDIH)=45.475     E(NOE )=15.688     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1613.803        E(kin)=777.579       temperature=969.754    |
 | Etotal =836.224    grad(E)=67.716     E(BOND)=274.532    E(ANGL)=390.110    |
 | E(IMPR)=98.777     E(VDW )=19.485     E(CDIH)=29.826     E(NOE )=23.494     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1596.288        E(kin)=781.350       temperature=974.456    |
 | Etotal =814.938    grad(E)=67.822     E(BOND)=292.374    E(ANGL)=380.850    |
 | E(IMPR)=77.898     E(VDW )=15.389     E(CDIH)=28.300     E(NOE )=20.127     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1593.828        E(kin)=810.454       temperature=1010.754   |
 | Etotal =783.374    grad(E)=67.070     E(BOND)=270.772    E(ANGL)=367.210    |
 | E(IMPR)=70.591     E(VDW )=16.625     E(CDIH)=39.857     E(NOE )=18.318     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1591.620        E(kin)=753.632       temperature=939.888    |
 | Etotal =837.988    grad(E)=69.759     E(BOND)=294.555    E(ANGL)=368.436    |
 | E(IMPR)=98.710     E(VDW )=18.560     E(CDIH)=35.189     E(NOE )=22.538     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1587.894        E(kin)=825.673       temperature=1029.733   |
 | Etotal =762.222    grad(E)=64.078     E(BOND)=272.019    E(ANGL)=328.746    |
 | E(IMPR)=91.993     E(VDW )=21.280     E(CDIH)=27.782     E(NOE )=20.401     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1581.507        E(kin)=853.548       temperature=1064.498   |
 | Etotal =727.959    grad(E)=62.344     E(BOND)=253.294    E(ANGL)=321.528    |
 | E(IMPR)=75.776     E(VDW )=22.973     E(CDIH)=31.058     E(NOE )=23.331     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1590.943        E(kin)=784.215       temperature=978.030    |
 | Etotal =806.727    grad(E)=67.482     E(BOND)=247.270    E(ANGL)=388.530    |
 | E(IMPR)=95.384     E(VDW )=25.301     E(CDIH)=39.729     E(NOE )=10.514     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1619.978        E(kin)=822.480       temperature=1025.752   |
 | Etotal =797.498    grad(E)=65.380     E(BOND)=258.609    E(ANGL)=360.294    |
 | E(IMPR)=91.507     E(VDW )=28.480     E(CDIH)=40.205     E(NOE )=18.404     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1605.629        E(kin)=836.038       temperature=1042.660   |
 | Etotal =769.591    grad(E)=64.653     E(BOND)=233.164    E(ANGL)=363.884    |
 | E(IMPR)=84.225     E(VDW )=28.393     E(CDIH)=40.605     E(NOE )=19.320     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1612.819        E(kin)=799.695       temperature=997.335    |
 | Etotal =813.124    grad(E)=64.549     E(BOND)=291.526    E(ANGL)=351.025    |
 | E(IMPR)=91.539     E(VDW )=25.986     E(CDIH)=34.649     E(NOE )=18.400     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1644.879        E(kin)=798.339       temperature=995.645    |
 | Etotal =846.540    grad(E)=68.189     E(BOND)=278.589    E(ANGL)=365.652    |
 | E(IMPR)=109.499    E(VDW )=24.011     E(CDIH)=46.260     E(NOE )=22.530     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1649.625        E(kin)=827.247       temperature=1031.697   |
 | Etotal =822.378    grad(E)=64.368     E(BOND)=251.493    E(ANGL)=390.383    |
 | E(IMPR)=75.171     E(VDW )=25.369     E(CDIH)=47.268     E(NOE )=32.694     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1620.446        E(kin)=787.381       temperature=981.978    |
 | Etotal =833.065    grad(E)=67.558     E(BOND)=306.055    E(ANGL)=368.387    |
 | E(IMPR)=68.285     E(VDW )=24.837     E(CDIH)=52.788     E(NOE )=12.712     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1652.279        E(kin)=804.047       temperature=1002.763   |
 | Etotal =848.232    grad(E)=65.169     E(BOND)=281.122    E(ANGL)=381.061    |
 | E(IMPR)=93.343     E(VDW )=23.395     E(CDIH)=57.298     E(NOE )=12.014     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1646.669        E(kin)=757.308       temperature=944.473    |
 | Etotal =889.361    grad(E)=67.771     E(BOND)=307.303    E(ANGL)=402.517    |
 | E(IMPR)=96.051     E(VDW )=23.402     E(CDIH)=45.379     E(NOE )=14.709     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1640.557        E(kin)=803.151       temperature=1001.646   |
 | Etotal =837.406    grad(E)=67.001     E(BOND)=292.789    E(ANGL)=356.819    |
 | E(IMPR)=84.352     E(VDW )=21.545     E(CDIH)=51.063     E(NOE )=30.840     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1645.697        E(kin)=834.993       temperature=1041.357   |
 | Etotal =810.704    grad(E)=65.910     E(BOND)=251.866    E(ANGL)=385.368    |
 | E(IMPR)=92.209     E(VDW )=21.433     E(CDIH)=44.111     E(NOE )=15.718     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1601.487        E(kin)=787.743       temperature=982.430    |
 | Etotal =813.744    grad(E)=67.497     E(BOND)=300.364    E(ANGL)=352.028    |
 | E(IMPR)=91.862     E(VDW )=20.727     E(CDIH)=34.804     E(NOE )=13.959     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1563.423        E(kin)=779.256       temperature=971.845    |
 | Etotal =784.167    grad(E)=65.549     E(BOND)=251.763    E(ANGL)=375.809    |
 | E(IMPR)=91.617     E(VDW )=19.253     E(CDIH)=29.490     E(NOE )=16.235     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1596.940        E(kin)=820.780       temperature=1023.631   |
 | Etotal =776.160    grad(E)=66.388     E(BOND)=276.572    E(ANGL)=351.819    |
 | E(IMPR)=86.297     E(VDW )=17.232     E(CDIH)=34.872     E(NOE )=9.367      |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1581.890        E(kin)=812.078       temperature=1012.779   |
 | Etotal =769.812    grad(E)=64.225     E(BOND)=242.358    E(ANGL)=379.415    |
 | E(IMPR)=80.393     E(VDW )=15.779     E(CDIH)=33.761     E(NOE )=18.106     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1606.948        E(kin)=793.229       temperature=989.271    |
 | Etotal =813.720    grad(E)=65.948     E(BOND)=264.657    E(ANGL)=394.320    |
 | E(IMPR)=79.195     E(VDW )=15.765     E(CDIH)=32.502     E(NOE )=27.280     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1600.254        E(kin)=857.188       temperature=1069.037   |
 | Etotal =743.066    grad(E)=61.685     E(BOND)=229.002    E(ANGL)=358.828    |
 | E(IMPR)=89.161     E(VDW )=15.853     E(CDIH)=26.627     E(NOE )=23.595     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1603.354        E(kin)=825.721       temperature=1029.794   |
 | Etotal =777.633    grad(E)=65.945     E(BOND)=254.375    E(ANGL)=376.223    |
 | E(IMPR)=70.856     E(VDW )=15.024     E(CDIH)=28.560     E(NOE )=32.597     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1611.297        E(kin)=814.956       temperature=1016.369   |
 | Etotal =796.340    grad(E)=67.061     E(BOND)=260.346    E(ANGL)=379.188    |
 | E(IMPR)=78.475     E(VDW )=14.710     E(CDIH)=44.535     E(NOE )=19.086     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1577.627        E(kin)=782.676       temperature=976.110    |
 | Etotal =794.952    grad(E)=63.497     E(BOND)=267.679    E(ANGL)=363.078    |
 | E(IMPR)=85.424     E(VDW )=13.380     E(CDIH)=42.285     E(NOE )=23.105     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1595.223        E(kin)=838.130       temperature=1045.269   |
 | Etotal =757.093    grad(E)=64.161     E(BOND)=236.380    E(ANGL)=369.341    |
 | E(IMPR)=84.212     E(VDW )=13.032     E(CDIH)=33.756     E(NOE )=20.373     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1621.235        E(kin)=831.464       temperature=1036.956   |
 | Etotal =789.771    grad(E)=63.851     E(BOND)=258.757    E(ANGL)=381.574    |
 | E(IMPR)=75.691     E(VDW )=13.626     E(CDIH)=34.792     E(NOE )=25.332     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1628.450        E(kin)=784.981       temperature=978.984    |
 | Etotal =843.469    grad(E)=66.020     E(BOND)=292.528    E(ANGL)=382.006    |
 | E(IMPR)=78.479     E(VDW )=17.253     E(CDIH)=43.285     E(NOE )=29.919     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1648.308        E(kin)=794.505       temperature=990.863    |
 | Etotal =853.803    grad(E)=67.238     E(BOND)=263.928    E(ANGL)=426.283    |
 | E(IMPR)=72.769     E(VDW )=16.971     E(CDIH)=44.742     E(NOE )=29.109     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1620.498        E(kin)=795.540       temperature=992.154    |
 | Etotal =824.957    grad(E)=64.552     E(BOND)=275.493    E(ANGL)=382.630    |
 | E(IMPR)=94.827     E(VDW )=16.799     E(CDIH)=40.896     E(NOE )=14.314     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1604.826        E(kin)=798.152       temperature=995.411    |
 | Etotal =806.674    grad(E)=67.078     E(BOND)=274.238    E(ANGL)=392.782    |
 | E(IMPR)=72.112     E(VDW )=14.537     E(CDIH)=31.685     E(NOE )=21.321     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1598.879        E(kin)=803.429       temperature=1001.992   |
 | Etotal =795.450    grad(E)=65.954     E(BOND)=260.304    E(ANGL)=388.474    |
 | E(IMPR)=83.339     E(VDW )=14.924     E(CDIH)=33.553     E(NOE )=14.857     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1621.015        E(kin)=769.095       temperature=959.173    |
 | Etotal =851.920    grad(E)=69.624     E(BOND)=329.477    E(ANGL)=360.032    |
 | E(IMPR)=84.790     E(VDW )=15.689     E(CDIH)=44.872     E(NOE )=17.060     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1615.345        E(kin)=781.926       temperature=975.175    |
 | Etotal =833.419    grad(E)=67.727     E(BOND)=274.423    E(ANGL)=405.239    |
 | E(IMPR)=69.368     E(VDW )=15.931     E(CDIH)=41.158     E(NOE )=27.300     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1602.468        E(kin)=808.019       temperature=1007.716   |
 | Etotal =794.450    grad(E)=63.257     E(BOND)=260.126    E(ANGL)=378.272    |
 | E(IMPR)=75.820     E(VDW )=16.887     E(CDIH)=37.813     E(NOE )=25.531     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1611.476        E(kin)=813.942       temperature=1015.103   |
 | Etotal =797.535    grad(E)=65.447     E(BOND)=221.148    E(ANGL)=425.871    |
 | E(IMPR)=71.646     E(VDW )=17.617     E(CDIH)=43.519     E(NOE )=17.733     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1644.719        E(kin)=808.638       temperature=1008.488   |
 | Etotal =836.082    grad(E)=65.206     E(BOND)=288.726    E(ANGL)=367.501    |
 | E(IMPR)=102.201    E(VDW )=16.731     E(CDIH)=45.930     E(NOE )=14.993     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1643.517        E(kin)=833.895       temperature=1039.988   |
 | Etotal =809.621    grad(E)=67.090     E(BOND)=276.271    E(ANGL)=367.708    |
 | E(IMPR)=83.912     E(VDW )=17.641     E(CDIH)=49.450     E(NOE )=14.641     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1656.052        E(kin)=814.507       temperature=1015.808   |
 | Etotal =841.545    grad(E)=66.061     E(BOND)=314.172    E(ANGL)=371.232    |
 | E(IMPR)=76.260     E(VDW )=17.093     E(CDIH)=45.804     E(NOE )=16.985     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1665.118        E(kin)=772.158       temperature=962.992    |
 | Etotal =892.961    grad(E)=72.009     E(BOND)=303.501    E(ANGL)=406.916    |
 | E(IMPR)=95.772     E(VDW )=17.455     E(CDIH)=50.494     E(NOE )=18.822     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1653.595        E(kin)=763.795       temperature=952.563    |
 | Etotal =889.799    grad(E)=67.446     E(BOND)=290.293    E(ANGL)=446.337    |
 | E(IMPR)=78.378     E(VDW )=17.692     E(CDIH)=44.501     E(NOE )=12.599     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1630.104        E(kin)=793.129       temperature=989.147    |
 | Etotal =836.975    grad(E)=69.103     E(BOND)=283.530    E(ANGL)=395.141    |
 | E(IMPR)=83.632     E(VDW )=17.819     E(CDIH)=44.500     E(NOE )=12.353     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1613.559        E(kin)=772.958       temperature=963.990    |
 | Etotal =840.601    grad(E)=66.681     E(BOND)=323.880    E(ANGL)=348.990    |
 | E(IMPR)=92.721     E(VDW )=17.588     E(CDIH)=42.366     E(NOE )=15.056     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1594.228        E(kin)=777.108       temperature=969.167    |
 | Etotal =817.119    grad(E)=64.017     E(BOND)=252.065    E(ANGL)=400.452    |
 | E(IMPR)=92.522     E(VDW )=16.844     E(CDIH)=43.074     E(NOE )=12.163     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1595.325        E(kin)=844.152       temperature=1052.779   |
 | Etotal =751.173    grad(E)=63.910     E(BOND)=248.182    E(ANGL)=359.046    |
 | E(IMPR)=75.178     E(VDW )=17.978     E(CDIH)=44.734     E(NOE )=6.054      |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1609.419        E(kin)=814.762       temperature=1016.126   |
 | Etotal =794.657    grad(E)=65.410     E(BOND)=295.234    E(ANGL)=356.146    |
 | E(IMPR)=67.523     E(VDW )=17.736     E(CDIH)=49.680     E(NOE )=8.338      |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1618.102        E(kin)=819.431       temperature=1021.949   |
 | Etotal =798.671    grad(E)=64.483     E(BOND)=270.899    E(ANGL)=364.049    |
 | E(IMPR)=94.867     E(VDW )=17.389     E(CDIH)=35.570     E(NOE )=15.898     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1632.978        E(kin)=817.543       temperature=1019.595   |
 | Etotal =815.435    grad(E)=67.913     E(BOND)=273.112    E(ANGL)=395.931    |
 | E(IMPR)=68.052     E(VDW )=16.841     E(CDIH)=42.910     E(NOE )=18.589     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1620.516        E(kin)=822.015       temperature=1025.172   |
 | Etotal =798.501    grad(E)=65.131     E(BOND)=286.007    E(ANGL)=358.136    |
 | E(IMPR)=74.011     E(VDW )=17.509     E(CDIH)=50.918     E(NOE )=11.918     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1641.041        E(kin)=752.047       temperature=937.911    |
 | Etotal =888.995    grad(E)=70.190     E(BOND)=326.111    E(ANGL)=401.543    |
 | E(IMPR)=82.710     E(VDW )=17.024     E(CDIH)=45.747     E(NOE )=15.859     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1629.204        E(kin)=814.621       temperature=1015.950   |
 | Etotal =814.584    grad(E)=66.706     E(BOND)=299.727    E(ANGL)=363.065    |
 | E(IMPR)=67.734     E(VDW )=18.560     E(CDIH)=45.190     E(NOE )=20.307     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1628.000        E(kin)=824.939       temperature=1028.818   |
 | Etotal =803.061    grad(E)=64.239     E(BOND)=275.688    E(ANGL)=379.842    |
 | E(IMPR)=69.049     E(VDW )=19.480     E(CDIH)=40.619     E(NOE )=18.383     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1615.007        E(kin)=794.735       temperature=991.149    |
 | Etotal =820.272    grad(E)=67.508     E(BOND)=271.727    E(ANGL)=408.831    |
 | E(IMPR)=66.498     E(VDW )=18.955     E(CDIH)=39.125     E(NOE )=15.137     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1643.619        E(kin)=820.244       temperature=1022.963   |
 | Etotal =823.375    grad(E)=66.626     E(BOND)=272.263    E(ANGL)=385.862    |
 | E(IMPR)=83.781     E(VDW )=20.099     E(CDIH)=39.011     E(NOE )=22.359     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1649.003        E(kin)=854.649       temperature=1065.870   |
 | Etotal =794.355    grad(E)=66.714     E(BOND)=288.813    E(ANGL)=362.051    |
 | E(IMPR)=69.426     E(VDW )=20.184     E(CDIH)=38.529     E(NOE )=15.351     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1644.958        E(kin)=833.566       temperature=1039.577   |
 | Etotal =811.392    grad(E)=65.597     E(BOND)=276.606    E(ANGL)=378.658    |
 | E(IMPR)=74.455     E(VDW )=19.025     E(CDIH)=41.051     E(NOE )=21.598     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1639.676        E(kin)=810.882       temperature=1011.287   |
 | Etotal =828.794    grad(E)=67.204     E(BOND)=276.800    E(ANGL)=381.810    |
 | E(IMPR)=94.804     E(VDW )=18.217     E(CDIH)=38.084     E(NOE )=19.078     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1617.070        E(kin)=796.432       temperature=993.266    |
 | Etotal =820.638    grad(E)=68.455     E(BOND)=294.224    E(ANGL)=355.275    |
 | E(IMPR)=96.551     E(VDW )=17.894     E(CDIH)=36.616     E(NOE )=20.078     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1619.886        E(kin)=784.957       temperature=978.955    |
 | Etotal =834.929    grad(E)=69.046     E(BOND)=282.198    E(ANGL)=392.864    |
 | E(IMPR)=79.787     E(VDW )=17.541     E(CDIH)=43.707     E(NOE )=18.833     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1627.809        E(kin)=786.886       temperature=981.360    |
 | Etotal =840.923    grad(E)=68.210     E(BOND)=301.255    E(ANGL)=398.514    |
 | E(IMPR)=66.166     E(VDW )=18.046     E(CDIH)=44.746     E(NOE )=12.196     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1644.765        E(kin)=799.019       temperature=996.493    |
 | Etotal =845.746    grad(E)=66.461     E(BOND)=277.253    E(ANGL)=412.771    |
 | E(IMPR)=63.498     E(VDW )=18.241     E(CDIH)=57.191     E(NOE )=16.793     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1625.652        E(kin)=770.551       temperature=960.988    |
 | Etotal =855.101    grad(E)=69.923     E(BOND)=304.247    E(ANGL)=387.947    |
 | E(IMPR)=74.248     E(VDW )=18.629     E(CDIH)=49.767     E(NOE )=20.263     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1638.971        E(kin)=820.459       temperature=1023.231   |
 | Etotal =818.512    grad(E)=64.930     E(BOND)=278.420    E(ANGL)=382.078    |
 | E(IMPR)=76.429     E(VDW )=19.012     E(CDIH)=48.997     E(NOE )=13.577     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1620.207        E(kin)=794.175       temperature=990.451    |
 | Etotal =826.033    grad(E)=67.888     E(BOND)=284.840    E(ANGL)=387.648    |
 | E(IMPR)=87.841     E(VDW )=17.505     E(CDIH)=36.760     E(NOE )=11.439     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1628.415        E(kin)=776.300       temperature=968.159    |
 | Etotal =852.115    grad(E)=68.395     E(BOND)=288.569    E(ANGL)=408.978    |
 | E(IMPR)=67.986     E(VDW )=19.687     E(CDIH)=48.063     E(NOE )=18.832     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1628.616        E(kin)=786.774       temperature=981.221    |
 | Etotal =841.842    grad(E)=70.328     E(BOND)=297.455    E(ANGL)=369.448    |
 | E(IMPR)=72.966     E(VDW )=20.847     E(CDIH)=48.994     E(NOE )=32.132     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1596.797        E(kin)=827.917       temperature=1032.532   |
 | Etotal =768.880    grad(E)=63.722     E(BOND)=253.767    E(ANGL)=365.796    |
 | E(IMPR)=73.818     E(VDW )=23.294     E(CDIH)=40.571     E(NOE )=11.634     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1637.069        E(kin)=794.666       temperature=991.064    |
 | Etotal =842.403    grad(E)=67.781     E(BOND)=329.122    E(ANGL)=354.225    |
 | E(IMPR)=72.807     E(VDW )=23.287     E(CDIH)=47.080     E(NOE )=15.883     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1648.735        E(kin)=776.463       temperature=968.361    |
 | Etotal =872.272    grad(E)=69.957     E(BOND)=307.952    E(ANGL)=396.612    |
 | E(IMPR)=76.914     E(VDW )=23.155     E(CDIH)=50.098     E(NOE )=17.542     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1606.094        E(kin)=788.879       temperature=983.846    |
 | Etotal =817.216    grad(E)=64.251     E(BOND)=245.974    E(ANGL)=393.890    |
 | E(IMPR)=92.131     E(VDW )=23.403     E(CDIH)=46.691     E(NOE )=15.126     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1613.003        E(kin)=805.080       temperature=1004.051   |
 | Etotal =807.923    grad(E)=64.070     E(BOND)=292.656    E(ANGL)=355.316    |
 | E(IMPR)=71.131     E(VDW )=23.512     E(CDIH)=44.899     E(NOE )=20.408     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2999.988        E(kin)=794.310       temperature=990.620    |
 | Etotal =2205.678   grad(E)=156.034    E(BOND)=279.952    E(ANGL)=979.874    |
 | E(IMPR)=868.421    E(VDW )=24.576     E(CDIH)=43.893     E(NOE )=8.963      |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1847.270        E(kin)=864.646       temperature=1078.339   |
 | Etotal =982.624    grad(E)=101.130    E(BOND)=309.986    E(ANGL)=414.674    |
 | E(IMPR)=170.021    E(VDW )=23.687     E(CDIH)=46.222     E(NOE )=18.033     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1735.916        E(kin)=804.102       temperature=1002.831   |
 | Etotal =931.815    grad(E)=97.448     E(BOND)=277.579    E(ANGL)=427.362    |
 | E(IMPR)=145.967    E(VDW )=21.566     E(CDIH)=45.898     E(NOE )=13.444     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1744.073        E(kin)=833.910       temperature=1040.007   |
 | Etotal =910.163    grad(E)=96.186     E(BOND)=289.000    E(ANGL)=388.482    |
 | E(IMPR)=151.475    E(VDW )=20.469     E(CDIH)=45.805     E(NOE )=14.932     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1750.236        E(kin)=818.102       temperature=1020.292   |
 | Etotal =932.134    grad(E)=101.115    E(BOND)=290.504    E(ANGL)=385.991    |
 | E(IMPR)=167.916    E(VDW )=19.477     E(CDIH)=44.187     E(NOE )=24.059     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1736.192        E(kin)=795.198       temperature=991.727    |
 | Etotal =940.994    grad(E)=99.670     E(BOND)=267.310    E(ANGL)=429.393    |
 | E(IMPR)=166.121    E(VDW )=16.788     E(CDIH)=44.245     E(NOE )=17.137     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1709.335        E(kin)=837.767       temperature=1044.817   |
 | Etotal =871.568    grad(E)=96.267     E(BOND)=266.855    E(ANGL)=366.868    |
 | E(IMPR)=150.420    E(VDW )=16.612     E(CDIH)=46.577     E(NOE )=24.236     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1727.533        E(kin)=806.569       temperature=1005.908   |
 | Etotal =920.965    grad(E)=96.790     E(BOND)=291.924    E(ANGL)=428.125    |
 | E(IMPR)=122.989    E(VDW )=15.722     E(CDIH)=46.466     E(NOE )=15.739     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1734.488        E(kin)=789.913       temperature=985.135    |
 | Etotal =944.575    grad(E)=96.229     E(BOND)=247.540    E(ANGL)=461.144    |
 | E(IMPR)=150.900    E(VDW )=17.883     E(CDIH)=48.964     E(NOE )=18.144     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1720.336        E(kin)=809.205       temperature=1009.196   |
 | Etotal =911.131    grad(E)=96.954     E(BOND)=313.401    E(ANGL)=378.594    |
 | E(IMPR)=129.085    E(VDW )=17.405     E(CDIH)=51.372     E(NOE )=21.273     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1701.294        E(kin)=737.636       temperature=919.939    |
 | Etotal =963.658    grad(E)=99.021     E(BOND)=326.115    E(ANGL)=426.290    |
 | E(IMPR)=137.318    E(VDW )=16.573     E(CDIH)=43.555     E(NOE )=13.807     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1725.834        E(kin)=794.046       temperature=990.290    |
 | Etotal =931.789    grad(E)=98.760     E(BOND)=322.638    E(ANGL)=427.545    |
 | E(IMPR)=102.022    E(VDW )=16.751     E(CDIH)=41.646     E(NOE )=21.189     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1720.382        E(kin)=803.454       temperature=1002.023   |
 | Etotal =916.928    grad(E)=97.704     E(BOND)=297.545    E(ANGL)=424.460    |
 | E(IMPR)=117.321    E(VDW )=15.808     E(CDIH)=42.069     E(NOE )=19.726     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1721.434        E(kin)=810.671       temperature=1011.024   |
 | Etotal =910.763    grad(E)=98.337     E(BOND)=295.735    E(ANGL)=418.786    |
 | E(IMPR)=134.153    E(VDW )=15.824     E(CDIH)=37.529     E(NOE )=8.737      |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1693.944        E(kin)=825.674       temperature=1029.735   |
 | Etotal =868.270    grad(E)=94.917     E(BOND)=288.340    E(ANGL)=385.404    |
 | E(IMPR)=129.627    E(VDW )=16.226     E(CDIH)=37.305     E(NOE )=11.368     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1716.869        E(kin)=819.400       temperature=1021.911   |
 | Etotal =897.468    grad(E)=98.923     E(BOND)=300.777    E(ANGL)=380.395    |
 | E(IMPR)=153.174    E(VDW )=17.085     E(CDIH)=31.503     E(NOE )=14.535     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1699.944        E(kin)=796.318       temperature=993.124    |
 | Etotal =903.626    grad(E)=93.839     E(BOND)=267.112    E(ANGL)=427.207    |
 | E(IMPR)=124.237    E(VDW )=18.178     E(CDIH)=35.478     E(NOE )=31.413     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1702.787        E(kin)=849.423       temperature=1059.354   |
 | Etotal =853.364    grad(E)=96.979     E(BOND)=255.114    E(ANGL)=397.624    |
 | E(IMPR)=131.885    E(VDW )=16.754     E(CDIH)=35.827     E(NOE )=16.160     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1701.958        E(kin)=862.495       temperature=1075.656   |
 | Etotal =839.463    grad(E)=90.607     E(BOND)=270.808    E(ANGL)=385.128    |
 | E(IMPR)=112.117    E(VDW )=15.311     E(CDIH)=39.685     E(NOE )=16.413     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1685.186        E(kin)=813.174       temperature=1014.146   |
 | Etotal =872.012    grad(E)=96.612     E(BOND)=275.076    E(ANGL)=410.207    |
 | E(IMPR)=118.937    E(VDW )=14.067     E(CDIH)=39.656     E(NOE )=14.070     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1712.749        E(kin)=795.340       temperature=991.904    |
 | Etotal =917.408    grad(E)=101.893    E(BOND)=267.910    E(ANGL)=421.262    |
 | E(IMPR)=157.472    E(VDW )=14.352     E(CDIH)=44.457     E(NOE )=11.957     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1721.689        E(kin)=793.644       temperature=989.789    |
 | Etotal =928.045    grad(E)=98.862     E(BOND)=291.229    E(ANGL)=427.020    |
 | E(IMPR)=128.783    E(VDW )=13.738     E(CDIH)=50.416     E(NOE )=16.859     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1726.932        E(kin)=815.169       temperature=1016.633   |
 | Etotal =911.764    grad(E)=96.831     E(BOND)=286.618    E(ANGL)=406.945    |
 | E(IMPR)=141.663    E(VDW )=14.166     E(CDIH)=47.943     E(NOE )=14.429     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1718.343        E(kin)=836.110       temperature=1042.750   |
 | Etotal =882.232    grad(E)=98.102     E(BOND)=270.993    E(ANGL)=417.357    |
 | E(IMPR)=123.983    E(VDW )=14.248     E(CDIH)=39.457     E(NOE )=16.194     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1717.763        E(kin)=783.107       temperature=976.648    |
 | Etotal =934.655    grad(E)=96.386     E(BOND)=317.933    E(ANGL)=426.068    |
 | E(IMPR)=127.296    E(VDW )=14.687     E(CDIH)=34.896     E(NOE )=13.775     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1719.513        E(kin)=793.661       temperature=989.810    |
 | Etotal =925.853    grad(E)=98.388     E(BOND)=283.453    E(ANGL)=444.966    |
 | E(IMPR)=126.714    E(VDW )=13.216     E(CDIH)=33.850     E(NOE )=23.653     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1692.599        E(kin)=777.943       temperature=970.207    |
 | Etotal =914.656    grad(E)=93.603     E(BOND)=308.110    E(ANGL)=430.133    |
 | E(IMPR)=105.027    E(VDW )=13.670     E(CDIH)=33.472     E(NOE )=24.245     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1696.214        E(kin)=794.768       temperature=991.190    |
 | Etotal =901.446    grad(E)=97.347     E(BOND)=297.274    E(ANGL)=421.311    |
 | E(IMPR)=110.536    E(VDW )=15.150     E(CDIH)=32.598     E(NOE )=24.578     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1716.530        E(kin)=805.843       temperature=1005.003   |
 | Etotal =910.687    grad(E)=98.644     E(BOND)=296.520    E(ANGL)=427.826    |
 | E(IMPR)=114.993    E(VDW )=14.783     E(CDIH)=39.248     E(NOE )=17.317     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1713.718        E(kin)=799.316       temperature=996.862    |
 | Etotal =914.402    grad(E)=95.819     E(BOND)=320.454    E(ANGL)=407.513    |
 | E(IMPR)=118.799    E(VDW )=15.348     E(CDIH)=36.945     E(NOE )=15.344     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1698.327        E(kin)=782.636       temperature=976.060    |
 | Etotal =915.691    grad(E)=95.189     E(BOND)=259.208    E(ANGL)=484.341    |
 | E(IMPR)=106.028    E(VDW )=14.788     E(CDIH)=35.486     E(NOE )=15.840     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1691.546        E(kin)=836.491       temperature=1043.226   |
 | Etotal =855.055    grad(E)=93.703     E(BOND)=268.098    E(ANGL)=416.493    |
 | E(IMPR)=111.313    E(VDW )=14.084     E(CDIH)=32.428     E(NOE )=12.641     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1705.719        E(kin)=803.774       temperature=1002.422   |
 | Etotal =901.945    grad(E)=97.835     E(BOND)=305.564    E(ANGL)=434.303    |
 | E(IMPR)=106.334    E(VDW )=14.854     E(CDIH)=24.166     E(NOE )=16.725     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1682.403        E(kin)=788.960       temperature=983.947    |
 | Etotal =893.443    grad(E)=94.981     E(BOND)=315.736    E(ANGL)=404.549    |
 | E(IMPR)=119.867    E(VDW )=16.448     E(CDIH)=22.638     E(NOE )=14.205     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1712.223        E(kin)=770.810       temperature=961.312    |
 | Etotal =941.413    grad(E)=96.370     E(BOND)=256.469    E(ANGL)=474.482    |
 | E(IMPR)=132.263    E(VDW )=18.844     E(CDIH)=33.218     E(NOE )=26.137     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1692.501        E(kin)=812.929       temperature=1013.840   |
 | Etotal =879.572    grad(E)=96.915     E(BOND)=296.469    E(ANGL)=409.719    |
 | E(IMPR)=99.854     E(VDW )=19.768     E(CDIH)=35.679     E(NOE )=18.083     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1687.249        E(kin)=783.296       temperature=976.884    |
 | Etotal =903.952    grad(E)=98.733     E(BOND)=289.372    E(ANGL)=432.665    |
 | E(IMPR)=121.161    E(VDW )=19.843     E(CDIH)=25.428     E(NOE )=15.485     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1694.736        E(kin)=788.504       temperature=983.379    |
 | Etotal =906.232    grad(E)=99.554     E(BOND)=304.283    E(ANGL)=426.347    |
 | E(IMPR)=113.674    E(VDW )=17.981     E(CDIH)=32.078     E(NOE )=11.869     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1690.107        E(kin)=810.371       temperature=1010.650   |
 | Etotal =879.736    grad(E)=93.565     E(BOND)=270.380    E(ANGL)=430.981    |
 | E(IMPR)=109.841    E(VDW )=17.328     E(CDIH)=29.510     E(NOE )=21.696     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1670.337        E(kin)=827.396       temperature=1031.883   |
 | Etotal =842.941    grad(E)=94.487     E(BOND)=296.207    E(ANGL)=386.893    |
 | E(IMPR)=94.559     E(VDW )=17.242     E(CDIH)=33.950     E(NOE )=14.091     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1709.695        E(kin)=805.081       temperature=1004.053   |
 | Etotal =904.614    grad(E)=95.875     E(BOND)=278.872    E(ANGL)=429.103    |
 | E(IMPR)=124.136    E(VDW )=16.384     E(CDIH)=33.986     E(NOE )=22.133     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1711.069        E(kin)=815.487       temperature=1017.031   |
 | Etotal =895.581    grad(E)=95.751     E(BOND)=283.219    E(ANGL)=412.847    |
 | E(IMPR)=123.723    E(VDW )=16.949     E(CDIH)=37.706     E(NOE )=21.137     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1733.520        E(kin)=785.468       temperature=979.592    |
 | Etotal =948.052    grad(E)=102.753    E(BOND)=287.195    E(ANGL)=441.967    |
 | E(IMPR)=142.756    E(VDW )=16.901     E(CDIH)=38.778     E(NOE )=20.455     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1738.447        E(kin)=804.276       temperature=1003.048   |
 | Etotal =934.172    grad(E)=100.188    E(BOND)=304.550    E(ANGL)=430.486    |
 | E(IMPR)=125.718    E(VDW )=18.439     E(CDIH)=35.577     E(NOE )=19.402     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1706.998        E(kin)=753.830       temperature=940.135    |
 | Etotal =953.168    grad(E)=96.487     E(BOND)=294.757    E(ANGL)=478.250    |
 | E(IMPR)=110.534    E(VDW )=18.987     E(CDIH)=36.077     E(NOE )=14.562     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1714.822        E(kin)=738.977       temperature=921.611    |
 | Etotal =975.845    grad(E)=99.725     E(BOND)=340.498    E(ANGL)=430.829    |
 | E(IMPR)=131.997    E(VDW )=18.944     E(CDIH)=43.555     E(NOE )=10.023     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1723.728        E(kin)=805.967       temperature=1005.158   |
 | Etotal =917.760    grad(E)=94.030     E(BOND)=270.564    E(ANGL)=448.033    |
 | E(IMPR)=115.355    E(VDW )=19.380     E(CDIH)=39.767     E(NOE )=24.661     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1699.899        E(kin)=819.322       temperature=1021.814   |
 | Etotal =880.576    grad(E)=95.597     E(BOND)=285.965    E(ANGL)=416.872    |
 | E(IMPR)=96.624     E(VDW )=19.560     E(CDIH)=37.551     E(NOE )=24.003     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1744.310        E(kin)=806.956       temperature=1006.391   |
 | Etotal =937.354    grad(E)=101.316    E(BOND)=336.240    E(ANGL)=407.124    |
 | E(IMPR)=129.048    E(VDW )=18.324     E(CDIH)=31.451     E(NOE )=15.167     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1707.943        E(kin)=804.248       temperature=1003.014   |
 | Etotal =903.694    grad(E)=96.982     E(BOND)=275.661    E(ANGL)=432.114    |
 | E(IMPR)=119.944    E(VDW )=16.894     E(CDIH)=29.359     E(NOE )=29.722     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1730.731        E(kin)=785.345       temperature=979.439    |
 | Etotal =945.386    grad(E)=105.040    E(BOND)=326.155    E(ANGL)=412.469    |
 | E(IMPR)=135.109    E(VDW )=16.198     E(CDIH)=34.199     E(NOE )=21.256     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1710.700        E(kin)=837.225       temperature=1044.141   |
 | Etotal =873.475    grad(E)=97.831     E(BOND)=273.842    E(ANGL)=418.445    |
 | E(IMPR)=107.711    E(VDW )=15.477     E(CDIH)=40.073     E(NOE )=17.927     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1701.895        E(kin)=842.921       temperature=1051.245   |
 | Etotal =858.974    grad(E)=94.360     E(BOND)=287.643    E(ANGL)=404.954    |
 | E(IMPR)=104.937    E(VDW )=16.774     E(CDIH)=33.215     E(NOE )=11.451     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1711.981        E(kin)=802.925       temperature=1001.364   |
 | Etotal =909.055    grad(E)=97.807     E(BOND)=310.683    E(ANGL)=423.899    |
 | E(IMPR)=108.959    E(VDW )=15.524     E(CDIH)=30.954     E(NOE )=19.035     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1692.338        E(kin)=834.319       temperature=1040.516   |
 | Etotal =858.020    grad(E)=92.469     E(BOND)=276.507    E(ANGL)=412.592    |
 | E(IMPR)=109.787    E(VDW )=14.492     E(CDIH)=29.636     E(NOE )=15.005     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1694.814        E(kin)=793.503       temperature=989.613    |
 | Etotal =901.311    grad(E)=96.326     E(BOND)=285.291    E(ANGL)=420.519    |
 | E(IMPR)=134.348    E(VDW )=13.684     E(CDIH)=33.604     E(NOE )=13.865     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1684.568        E(kin)=793.937       temperature=990.155    |
 | Etotal =890.631    grad(E)=94.732     E(BOND)=259.857    E(ANGL)=443.434    |
 | E(IMPR)=118.724    E(VDW )=14.916     E(CDIH)=33.703     E(NOE )=19.998     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1721.003        E(kin)=746.573       temperature=931.085    |
 | Etotal =974.429    grad(E)=102.110    E(BOND)=336.394    E(ANGL)=480.097    |
 | E(IMPR)=90.637     E(VDW )=15.104     E(CDIH)=29.602     E(NOE )=22.595     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1716.515        E(kin)=782.346       temperature=975.699    |
 | Etotal =934.169    grad(E)=99.236     E(BOND)=318.584    E(ANGL)=444.414    |
 | E(IMPR)=106.821    E(VDW )=15.646     E(CDIH)=27.863     E(NOE )=20.841     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1701.622        E(kin)=784.440       temperature=978.310    |
 | Etotal =917.182    grad(E)=99.509     E(BOND)=283.629    E(ANGL)=439.045    |
 | E(IMPR)=129.920    E(VDW )=14.873     E(CDIH)=27.025     E(NOE )=22.690     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1713.651        E(kin)=783.034       temperature=976.556    |
 | Etotal =930.618    grad(E)=101.955    E(BOND)=317.038    E(ANGL)=439.308    |
 | E(IMPR)=113.827    E(VDW )=15.607     E(CDIH)=31.550     E(NOE )=13.288     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1703.891        E(kin)=828.778       temperature=1033.606   |
 | Etotal =875.113    grad(E)=96.750     E(BOND)=270.087    E(ANGL)=430.683    |
 | E(IMPR)=108.948    E(VDW )=15.774     E(CDIH)=32.798     E(NOE )=16.823     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1691.613        E(kin)=826.767       temperature=1031.098   |
 | Etotal =864.846    grad(E)=94.408     E(BOND)=327.354    E(ANGL)=370.490    |
 | E(IMPR)=100.322    E(VDW )=15.231     E(CDIH)=31.070     E(NOE )=20.380     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1715.574        E(kin)=769.663       temperature=959.882    |
 | Etotal =945.911    grad(E)=99.102     E(BOND)=322.566    E(ANGL)=446.063    |
 | E(IMPR)=117.858    E(VDW )=14.542     E(CDIH)=30.694     E(NOE )=14.187     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1709.602        E(kin)=810.879       temperature=1011.283   |
 | Etotal =898.723    grad(E)=98.276     E(BOND)=263.888    E(ANGL)=447.832    |
 | E(IMPR)=119.666    E(VDW )=14.627     E(CDIH)=35.505     E(NOE )=17.206     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1734.661        E(kin)=808.881       temperature=1008.792   |
 | Etotal =925.780    grad(E)=100.115    E(BOND)=278.603    E(ANGL)=467.046    |
 | E(IMPR)=108.845    E(VDW )=16.127     E(CDIH)=31.720     E(NOE )=23.437     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1706.259        E(kin)=811.740       temperature=1012.358   |
 | Etotal =894.518    grad(E)=97.722     E(BOND)=335.417    E(ANGL)=409.188    |
 | E(IMPR)=86.023     E(VDW )=15.297     E(CDIH)=30.974     E(NOE )=17.620     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1750.743        E(kin)=771.603       temperature=962.301    |
 | Etotal =979.140    grad(E)=105.009    E(BOND)=305.514    E(ANGL)=517.140    |
 | E(IMPR)=91.799     E(VDW )=16.415     E(CDIH)=35.272     E(NOE )=13.001     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1698.768        E(kin)=799.334       temperature=996.885    |
 | Etotal =899.433    grad(E)=97.981     E(BOND)=316.632    E(ANGL)=419.449    |
 | E(IMPR)=93.422     E(VDW )=16.543     E(CDIH)=35.878     E(NOE )=17.509     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1708.812        E(kin)=848.199       temperature=1057.827   |
 | Etotal =860.613    grad(E)=98.841     E(BOND)=266.542    E(ANGL)=415.020    |
 | E(IMPR)=108.371    E(VDW )=17.398     E(CDIH)=38.691     E(NOE )=14.592     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1709.639        E(kin)=811.264       temperature=1011.764   |
 | Etotal =898.375    grad(E)=99.634     E(BOND)=328.203    E(ANGL)=429.971    |
 | E(IMPR)=76.307     E(VDW )=16.501     E(CDIH)=37.706     E(NOE )=9.686      |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1731.332        E(kin)=788.157       temperature=982.946    |
 | Etotal =943.175    grad(E)=102.174    E(BOND)=296.796    E(ANGL)=450.272    |
 | E(IMPR)=129.326    E(VDW )=16.991     E(CDIH)=39.413     E(NOE )=10.377     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1725.562        E(kin)=800.177       temperature=997.936    |
 | Etotal =925.385    grad(E)=99.608     E(BOND)=278.547    E(ANGL)=482.378    |
 | E(IMPR)=90.256     E(VDW )=19.838     E(CDIH)=37.570     E(NOE )=16.798     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1738.744        E(kin)=756.228       temperature=943.126    |
 | Etotal =982.516    grad(E)=101.783    E(BOND)=305.219    E(ANGL)=473.084    |
 | E(IMPR)=123.695    E(VDW )=20.448     E(CDIH)=38.483     E(NOE )=21.586     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1729.006        E(kin)=807.521       temperature=1007.095   |
 | Etotal =921.485    grad(E)=99.229     E(BOND)=295.240    E(ANGL)=432.267    |
 | E(IMPR)=120.749    E(VDW )=19.784     E(CDIH)=36.566     E(NOE )=16.880     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1730.718        E(kin)=772.785       temperature=963.774    |
 | Etotal =957.933    grad(E)=101.111    E(BOND)=347.638    E(ANGL)=416.064    |
 | E(IMPR)=121.039    E(VDW )=20.869     E(CDIH)=25.457     E(NOE )=26.865     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1713.984        E(kin)=771.499       temperature=962.171    |
 | Etotal =942.485    grad(E)=101.901    E(BOND)=304.824    E(ANGL)=467.033    |
 | E(IMPR)=105.863    E(VDW )=21.835     E(CDIH)=24.280     E(NOE )=18.649     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1706.444        E(kin)=825.735       temperature=1029.811   |
 | Etotal =880.709    grad(E)=96.593     E(BOND)=293.067    E(ANGL)=414.607    |
 | E(IMPR)=114.281    E(VDW )=20.591     E(CDIH)=24.543     E(NOE )=13.620     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1727.323        E(kin)=805.641       temperature=1004.751   |
 | Etotal =921.682    grad(E)=100.346    E(BOND)=304.783    E(ANGL)=445.180    |
 | E(IMPR)=110.091    E(VDW )=20.756     E(CDIH)=27.746     E(NOE )=13.124     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1700.125        E(kin)=791.830       temperature=987.527    |
 | Etotal =908.295    grad(E)=97.944     E(BOND)=302.553    E(ANGL)=436.916    |
 | E(IMPR)=103.784    E(VDW )=19.706     E(CDIH)=27.431     E(NOE )=17.905     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1705.111        E(kin)=835.679       temperature=1042.212   |
 | Etotal =869.432    grad(E)=95.666     E(BOND)=302.316    E(ANGL)=409.933    |
 | E(IMPR)=92.467     E(VDW )=18.632     E(CDIH)=34.485     E(NOE )=11.600     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1698.283        E(kin)=815.684       temperature=1017.276   |
 | Etotal =882.599    grad(E)=97.411     E(BOND)=290.628    E(ANGL)=412.068    |
 | E(IMPR)=109.234    E(VDW )=17.788     E(CDIH)=34.981     E(NOE )=17.902     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1726.608        E(kin)=800.719       temperature=998.612    |
 | Etotal =925.890    grad(E)=102.257    E(BOND)=322.541    E(ANGL)=403.969    |
 | E(IMPR)=123.510    E(VDW )=17.786     E(CDIH)=38.853     E(NOE )=19.231     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1694.894        E(kin)=820.548       temperature=1023.342   |
 | Etotal =874.346    grad(E)=92.315     E(BOND)=264.575    E(ANGL)=450.398    |
 | E(IMPR)=96.980     E(VDW )=19.431     E(CDIH)=30.207     E(NOE )=12.755     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1712.782        E(kin)=817.660       temperature=1019.740   |
 | Etotal =895.122    grad(E)=94.653     E(BOND)=311.097    E(ANGL)=415.977    |
 | E(IMPR)=101.042    E(VDW )=19.438     E(CDIH)=28.362     E(NOE )=19.206     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1723.163        E(kin)=764.830       temperature=953.853    |
 | Etotal =958.334    grad(E)=98.677     E(BOND)=307.540    E(ANGL)=455.075    |
 | E(IMPR)=129.065    E(VDW )=19.174     E(CDIH)=27.858     E(NOE )=19.622     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1708.443        E(kin)=834.643       temperature=1040.920   |
 | Etotal =873.800    grad(E)=95.946     E(BOND)=293.689    E(ANGL)=411.909    |
 | E(IMPR)=106.905    E(VDW )=18.841     E(CDIH)=24.488     E(NOE )=17.968     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1713.766        E(kin)=792.819       temperature=988.761    |
 | Etotal =920.947    grad(E)=100.016    E(BOND)=306.940    E(ANGL)=439.648    |
 | E(IMPR)=105.113    E(VDW )=17.351     E(CDIH)=30.823     E(NOE )=21.072     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1714.759        E(kin)=784.045       temperature=977.818    |
 | Etotal =930.714    grad(E)=95.958     E(BOND)=313.448    E(ANGL)=463.244    |
 | E(IMPR)=90.327     E(VDW )=16.938     E(CDIH)=27.574     E(NOE )=19.182     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1724.599        E(kin)=835.383       temperature=1041.844   |
 | Etotal =889.216    grad(E)=95.601     E(BOND)=301.795    E(ANGL)=416.811    |
 | E(IMPR)=95.110     E(VDW )=17.131     E(CDIH)=24.691     E(NOE )=33.678     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1665.219        E(kin)=792.862       temperature=988.814    |
 | Etotal =872.357    grad(E)=93.920     E(BOND)=302.081    E(ANGL)=438.663    |
 | E(IMPR)=78.757     E(VDW )=16.391     E(CDIH)=24.892     E(NOE )=11.573     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1693.957        E(kin)=772.898       temperature=963.916    |
 | Etotal =921.058    grad(E)=97.113     E(BOND)=295.048    E(ANGL)=474.767    |
 | E(IMPR)=94.124     E(VDW )=14.662     E(CDIH)=25.862     E(NOE )=16.596     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1703.099        E(kin)=782.264       temperature=975.596    |
 | Etotal =920.835    grad(E)=101.166    E(BOND)=319.118    E(ANGL)=415.418    |
 | E(IMPR)=122.195    E(VDW )=13.911     E(CDIH)=32.937     E(NOE )=17.257     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1706.094        E(kin)=840.094       temperature=1047.718   |
 | Etotal =866.000    grad(E)=92.676     E(BOND)=291.859    E(ANGL)=409.888    |
 | E(IMPR)=103.884    E(VDW )=13.563     E(CDIH)=34.263     E(NOE )=12.542     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1706.892        E(kin)=758.114       temperature=945.478    |
 | Etotal =948.778    grad(E)=100.459    E(BOND)=333.836    E(ANGL)=447.575    |
 | E(IMPR)=98.698     E(VDW )=13.534     E(CDIH)=29.504     E(NOE )=25.630     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1697.874        E(kin)=808.104       temperature=1007.822   |
 | Etotal =889.771    grad(E)=90.961     E(BOND)=279.442    E(ANGL)=436.581    |
 | E(IMPR)=103.940    E(VDW )=13.659     E(CDIH)=35.932     E(NOE )=20.217     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1720.572        E(kin)=841.975       temperature=1050.065   |
 | Etotal =878.597    grad(E)=92.263     E(BOND)=269.664    E(ANGL)=433.787    |
 | E(IMPR)=105.299    E(VDW )=13.723     E(CDIH)=31.073     E(NOE )=25.051     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1696.847        E(kin)=759.251       temperature=946.896    |
 | Etotal =937.596    grad(E)=102.532    E(BOND)=298.891    E(ANGL)=478.596    |
 | E(IMPR)=105.468    E(VDW )=15.454     E(CDIH)=26.363     E(NOE )=12.824     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1741.614        E(kin)=808.103       temperature=1007.822   |
 | Etotal =933.511    grad(E)=99.432     E(BOND)=321.775    E(ANGL)=415.420    |
 | E(IMPR)=116.841    E(VDW )=15.954     E(CDIH)=44.087     E(NOE )=19.433     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1719.773        E(kin)=784.116       temperature=977.906    |
 | Etotal =935.657    grad(E)=100.448    E(BOND)=316.527    E(ANGL)=438.049    |
 | E(IMPR)=117.457    E(VDW )=16.573     E(CDIH)=37.122     E(NOE )=9.930      |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1718.336        E(kin)=802.684       temperature=1001.063   |
 | Etotal =915.652    grad(E)=97.793     E(BOND)=297.508    E(ANGL)=436.793    |
 | E(IMPR)=113.370    E(VDW )=16.781     E(CDIH)=38.965     E(NOE )=12.235     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1713.315        E(kin)=861.416       temperature=1074.310   |
 | Etotal =851.899    grad(E)=94.401     E(BOND)=296.654    E(ANGL)=403.157    |
 | E(IMPR)=88.541     E(VDW )=17.258     E(CDIH)=27.762     E(NOE )=18.526     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1723.898        E(kin)=789.177       temperature=984.218    |
 | Etotal =934.721    grad(E)=99.717     E(BOND)=314.651    E(ANGL)=420.221    |
 | E(IMPR)=122.033    E(VDW )=18.205     E(CDIH)=34.644     E(NOE )=24.967     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1722.144        E(kin)=814.600       temperature=1015.924   |
 | Etotal =907.544    grad(E)=96.505     E(BOND)=271.884    E(ANGL)=455.554    |
 | E(IMPR)=107.054    E(VDW )=17.165     E(CDIH)=28.481     E(NOE )=27.406     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1694.078        E(kin)=789.696       temperature=984.865    |
 | Etotal =904.382    grad(E)=97.868     E(BOND)=302.088    E(ANGL)=435.045    |
 | E(IMPR)=102.528    E(VDW )=17.773     E(CDIH)=31.714     E(NOE )=15.234     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1720.732        E(kin)=833.772       temperature=1039.834   |
 | Etotal =886.960    grad(E)=95.924     E(BOND)=301.163    E(ANGL)=408.297    |
 | E(IMPR)=101.199    E(VDW )=18.140     E(CDIH)=43.283     E(NOE )=14.878     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1733.093        E(kin)=807.723       temperature=1007.348   |
 | Etotal =925.370    grad(E)=99.374     E(BOND)=275.046    E(ANGL)=462.682    |
 | E(IMPR)=118.629    E(VDW )=17.258     E(CDIH)=43.308     E(NOE )=8.445      |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1700.897        E(kin)=854.847       temperature=1066.117   |
 | Etotal =846.050    grad(E)=101.183    E(BOND)=252.326    E(ANGL)=406.046    |
 | E(IMPR)=125.779    E(VDW )=17.385     E(CDIH)=35.571     E(NOE )=8.943      |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1702.754        E(kin)=794.842       temperature=991.283    |
 | Etotal =907.913    grad(E)=101.936    E(BOND)=309.494    E(ANGL)=420.994    |
 | E(IMPR)=114.167    E(VDW )=16.651     E(CDIH)=29.325     E(NOE )=17.282     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1734.746        E(kin)=826.656       temperature=1030.959   |
 | Etotal =908.091    grad(E)=98.607     E(BOND)=280.835    E(ANGL)=441.308    |
 | E(IMPR)=118.197    E(VDW )=16.255     E(CDIH)=30.346     E(NOE )=21.151     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1746.058        E(kin)=808.442       temperature=1008.245   |
 | Etotal =937.616    grad(E)=103.781    E(BOND)=310.203    E(ANGL)=444.818    |
 | E(IMPR)=121.855    E(VDW )=15.794     E(CDIH)=31.556     E(NOE )=13.389     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1707.598        E(kin)=789.427       temperature=984.530    |
 | Etotal =918.171    grad(E)=105.238    E(BOND)=291.065    E(ANGL)=422.845    |
 | E(IMPR)=141.648    E(VDW )=17.697     E(CDIH)=33.530     E(NOE )=11.387     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1734.490        E(kin)=751.449       temperature=937.166    |
 | Etotal =983.041    grad(E)=103.977    E(BOND)=297.931    E(ANGL)=479.680    |
 | E(IMPR)=131.433    E(VDW )=18.397     E(CDIH)=40.482     E(NOE )=15.118     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1742.892        E(kin)=836.522       temperature=1043.264   |
 | Etotal =906.370    grad(E)=97.794     E(BOND)=302.937    E(ANGL)=388.087    |
 | E(IMPR)=136.031    E(VDW )=19.197     E(CDIH)=42.879     E(NOE )=17.240     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1737.550        E(kin)=804.347       temperature=1003.137   |
 | Etotal =933.203    grad(E)=101.378    E(BOND)=290.914    E(ANGL)=464.090    |
 | E(IMPR)=111.921    E(VDW )=19.665     E(CDIH)=38.021     E(NOE )=8.593      |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1703.809        E(kin)=767.988       temperature=957.793    |
 | Etotal =935.820    grad(E)=98.284     E(BOND)=316.339    E(ANGL)=432.391    |
 | E(IMPR)=109.733    E(VDW )=18.696     E(CDIH)=34.307     E(NOE )=24.354     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1724.284        E(kin)=823.908       temperature=1027.533   |
 | Etotal =900.375    grad(E)=97.776     E(BOND)=268.296    E(ANGL)=464.243    |
 | E(IMPR)=105.235    E(VDW )=18.670     E(CDIH)=29.792     E(NOE )=14.139     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1711.360        E(kin)=773.080       temperature=964.142    |
 | Etotal =938.281    grad(E)=100.074    E(BOND)=313.831    E(ANGL)=435.483    |
 | E(IMPR)=125.728    E(VDW )=20.172     E(CDIH)=28.874     E(NOE )=14.193     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1703.925        E(kin)=782.352       temperature=975.707    |
 | Etotal =921.573    grad(E)=97.745     E(BOND)=325.116    E(ANGL)=420.246    |
 | E(IMPR)=103.495    E(VDW )=20.681     E(CDIH)=32.918     E(NOE )=19.116     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1734.174        E(kin)=798.464       temperature=995.800    |
 | Etotal =935.710    grad(E)=101.686    E(BOND)=296.682    E(ANGL)=442.889    |
 | E(IMPR)=124.446    E(VDW )=21.920     E(CDIH)=33.021     E(NOE )=16.752     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1716.096        E(kin)=779.342       temperature=971.952    |
 | Etotal =936.754    grad(E)=100.096    E(BOND)=286.948    E(ANGL)=450.381    |
 | E(IMPR)=132.565    E(VDW )=22.746     E(CDIH)=30.324     E(NOE )=13.789     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1714.902        E(kin)=813.487       temperature=1014.537   |
 | Etotal =901.415    grad(E)=94.710     E(BOND)=311.740    E(ANGL)=414.898    |
 | E(IMPR)=103.691    E(VDW )=21.577     E(CDIH)=29.311     E(NOE )=20.196     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1742.272        E(kin)=796.171       temperature=992.941    |
 | Etotal =946.101    grad(E)=96.954     E(BOND)=283.440    E(ANGL)=466.286    |
 | E(IMPR)=121.138    E(VDW )=21.965     E(CDIH)=30.052     E(NOE )=23.219     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1735.320        E(kin)=797.827       temperature=995.006    |
 | Etotal =937.493    grad(E)=100.739    E(BOND)=270.065    E(ANGL)=460.250    |
 | E(IMPR)=136.783    E(VDW )=21.350     E(CDIH)=33.996     E(NOE )=15.048     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1739.446        E(kin)=814.719       temperature=1016.072   |
 | Etotal =924.727    grad(E)=99.887     E(BOND)=287.486    E(ANGL)=409.583    |
 | E(IMPR)=143.492    E(VDW )=21.067     E(CDIH)=40.179     E(NOE )=22.921     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1742.631        E(kin)=816.959       temperature=1018.866   |
 | Etotal =925.673    grad(E)=95.690     E(BOND)=273.063    E(ANGL)=464.850    |
 | E(IMPR)=108.143    E(VDW )=19.981     E(CDIH)=33.854     E(NOE )=25.783     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1736.144        E(kin)=821.530       temperature=1024.567   |
 | Etotal =914.614    grad(E)=95.970     E(BOND)=289.536    E(ANGL)=417.789    |
 | E(IMPR)=128.286    E(VDW )=19.459     E(CDIH)=34.433     E(NOE )=25.111     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1722.183        E(kin)=721.445       temperature=899.746    |
 | Etotal =1000.738   grad(E)=104.053    E(BOND)=343.815    E(ANGL)=463.288    |
 | E(IMPR)=117.737    E(VDW )=19.210     E(CDIH)=33.300     E(NOE )=23.388     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1747.503        E(kin)=816.505       temperature=1018.300   |
 | Etotal =930.998    grad(E)=98.350     E(BOND)=307.901    E(ANGL)=456.181    |
 | E(IMPR)=95.484     E(VDW )=19.088     E(CDIH)=34.630     E(NOE )=17.714     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1720.664        E(kin)=808.542       temperature=1008.369   |
 | Etotal =912.122    grad(E)=97.653     E(BOND)=283.364    E(ANGL)=440.994    |
 | E(IMPR)=115.735    E(VDW )=18.303     E(CDIH)=32.599     E(NOE )=21.127     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1686.528        E(kin)=787.047       temperature=981.562    |
 | Etotal =899.481    grad(E)=96.314     E(BOND)=308.205    E(ANGL)=434.042    |
 | E(IMPR)=96.929     E(VDW )=16.468     E(CDIH)=28.589     E(NOE )=15.248     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1700.855        E(kin)=753.931       temperature=940.261    |
 | Etotal =946.924    grad(E)=100.541    E(BOND)=312.324    E(ANGL)=453.920    |
 | E(IMPR)=110.878    E(VDW )=14.911     E(CDIH)=36.682     E(NOE )=18.209     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1749.646        E(kin)=794.613       temperature=990.997    |
 | Etotal =955.033    grad(E)=98.121     E(BOND)=317.874    E(ANGL)=440.888    |
 | E(IMPR)=107.275    E(VDW )=14.740     E(CDIH)=44.751     E(NOE )=29.505     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1738.706        E(kin)=769.440       temperature=959.603    |
 | Etotal =969.265    grad(E)=99.868     E(BOND)=299.889    E(ANGL)=493.967    |
 | E(IMPR)=93.706     E(VDW )=16.257     E(CDIH)=44.347     E(NOE )=21.099     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3295.067        E(kin)=809.721       temperature=1009.839   |
 | Etotal =2485.346   grad(E)=117.495    E(BOND)=292.495    E(ANGL)=440.420    |
 | E(IMPR)=111.087    E(VDW )=11.077     E(CDIH)=1609.165   E(NOE )=21.103     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1547.882        E(kin)=757.612       temperature=944.851    |
 | Etotal =790.270    grad(E)=71.699     E(BOND)=183.037    E(ANGL)=348.299    |
 | E(IMPR)=73.898     E(VDW )=10.433     E(CDIH)=74.728     E(NOE )=99.875     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994580     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1551.342        E(kin)=757.612       temperature=944.851    |
 | Etotal =793.731    grad(E)=71.702     E(BOND)=183.037    E(ANGL)=348.299    |
 | E(IMPR)=73.898     E(VDW )=13.894     E(CDIH)=74.728     E(NOE )=99.875     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1537.035        E(kin)=735.515       temperature=917.293    |
 | Etotal =801.520    grad(E)=74.843     E(BOND)=175.635    E(ANGL)=351.928    |
 | E(IMPR)=98.076     E(VDW )=18.679     E(CDIH)=50.162     E(NOE )=107.040    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01921     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1543.474        E(kin)=735.515       temperature=917.293    |
 | Etotal =807.959    grad(E)=74.846     E(BOND)=175.635    E(ANGL)=351.928    |
 | E(IMPR)=98.076     E(VDW )=25.117     E(CDIH)=50.162     E(NOE )=107.040    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1380.826        E(kin)=658.393       temperature=821.112    |
 | Etotal =722.433    grad(E)=72.715     E(BOND)=175.227    E(ANGL)=348.193    |
 | E(IMPR)=93.752     E(VDW )=20.992     E(CDIH)=47.540     E(NOE )=36.729     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.966014     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1387.977        E(kin)=658.393       temperature=821.112    |
 | Etotal =729.584    grad(E)=72.711     E(BOND)=175.227    E(ANGL)=348.193    |
 | E(IMPR)=93.752     E(VDW )=28.143     E(CDIH)=47.540     E(NOE )=36.729     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1315.501        E(kin)=647.958       temperature=808.097    |
 | Etotal =667.543    grad(E)=73.731     E(BOND)=173.017    E(ANGL)=295.801    |
 | E(IMPR)=77.531     E(VDW )=17.091     E(CDIH)=24.860     E(NOE )=79.244     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01012     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1320.831        E(kin)=647.958       temperature=808.097    |
 | Etotal =672.873    grad(E)=73.740     E(BOND)=173.017    E(ANGL)=295.801    |
 | E(IMPR)=77.531     E(VDW )=22.420     E(CDIH)=24.860     E(NOE )=79.244     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1222.990        E(kin)=593.532       temperature=740.221    |
 | Etotal =629.458    grad(E)=72.386     E(BOND)=177.973    E(ANGL)=259.312    |
 | E(IMPR)=80.408     E(VDW )=18.844     E(CDIH)=31.593     E(NOE )=61.329     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986961     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1228.396        E(kin)=593.532       temperature=740.221    |
 | Etotal =634.863    grad(E)=72.387     E(BOND)=177.973    E(ANGL)=259.312    |
 | E(IMPR)=80.408     E(VDW )=24.249     E(CDIH)=31.593     E(NOE )=61.329     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1180.812        E(kin)=546.878       temperature=682.035    |
 | Etotal =633.934    grad(E)=73.559     E(BOND)=178.508    E(ANGL)=263.058    |
 | E(IMPR)=75.678     E(VDW )=26.645     E(CDIH)=27.339     E(NOE )=62.706     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.974336     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1188.772        E(kin)=546.878       temperature=682.035    |
 | Etotal =641.894    grad(E)=73.575     E(BOND)=178.508    E(ANGL)=263.058    |
 | E(IMPR)=75.678     E(VDW )=34.605     E(CDIH)=27.339     E(NOE )=62.706     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1118.358        E(kin)=528.629       temperature=659.277    |
 | Etotal =589.729    grad(E)=65.502     E(BOND)=132.300    E(ANGL)=292.109    |
 | E(IMPR)=54.024     E(VDW )=33.922     E(CDIH)=40.993     E(NOE )=36.381     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01427     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1128.925        E(kin)=528.629       temperature=659.277    |
 | Etotal =600.296    grad(E)=65.518     E(BOND)=132.300    E(ANGL)=292.109    |
 | E(IMPR)=54.024     E(VDW )=44.489     E(CDIH)=40.993     E(NOE )=36.381     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1058.657        E(kin)=494.424       temperature=616.618    |
 | Etotal =564.234    grad(E)=65.873     E(BOND)=169.917    E(ANGL)=230.832    |
 | E(IMPR)=44.965     E(VDW )=28.816     E(CDIH)=26.363     E(NOE )=63.340     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02770     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1066.479        E(kin)=494.424       temperature=616.618    |
 | Etotal =572.055    grad(E)=65.870     E(BOND)=169.917    E(ANGL)=230.832    |
 | E(IMPR)=44.965     E(VDW )=36.638     E(CDIH)=26.363     E(NOE )=63.340     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=966.658         E(kin)=448.763       temperature=559.673    |
 | Etotal =517.894    grad(E)=64.599     E(BOND)=163.232    E(ANGL)=189.392    |
 | E(IMPR)=56.715     E(VDW )=24.550     E(CDIH)=26.975     E(NOE )=57.031     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01759     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=972.198         E(kin)=448.763       temperature=559.673    |
 | Etotal =523.434    grad(E)=64.597     E(BOND)=163.232    E(ANGL)=189.392    |
 | E(IMPR)=56.715     E(VDW )=30.090     E(CDIH)=26.975     E(NOE )=57.031     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=899.433         E(kin)=403.991       temperature=503.835    |
 | Etotal =495.442    grad(E)=61.511     E(BOND)=127.727    E(ANGL)=207.851    |
 | E(IMPR)=46.867     E(VDW )=36.626     E(CDIH)=11.042     E(NOE )=65.329     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00767     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=908.297         E(kin)=403.991       temperature=503.835    |
 | Etotal =504.306    grad(E)=61.522     E(BOND)=127.727    E(ANGL)=207.851    |
 | E(IMPR)=46.867     E(VDW )=45.490     E(CDIH)=11.042     E(NOE )=65.329     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=832.556         E(kin)=350.876       temperature=437.593    |
 | Etotal =481.681    grad(E)=62.912     E(BOND)=123.028    E(ANGL)=200.892    |
 | E(IMPR)=45.826     E(VDW )=29.991     E(CDIH)=11.386     E(NOE )=70.558     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972428     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=838.640         E(kin)=350.876       temperature=437.593    |
 | Etotal =487.765    grad(E)=62.904     E(BOND)=123.028    E(ANGL)=200.892    |
 | E(IMPR)=45.826     E(VDW )=36.075     E(CDIH)=11.386     E(NOE )=70.558     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=763.807         E(kin)=308.463       temperature=384.698    |
 | Etotal =455.344    grad(E)=60.769     E(BOND)=118.857    E(ANGL)=177.815    |
 | E(IMPR)=40.973     E(VDW )=48.583     E(CDIH)=26.719     E(NOE )=42.397     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.961744     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=775.049         E(kin)=308.463       temperature=384.698    |
 | Etotal =466.586    grad(E)=60.815     E(BOND)=118.857    E(ANGL)=177.815    |
 | E(IMPR)=40.973     E(VDW )=59.825     E(CDIH)=26.719     E(NOE )=42.397     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=686.468         E(kin)=287.808       temperature=358.938    |
 | Etotal =398.661    grad(E)=57.150     E(BOND)=102.733    E(ANGL)=150.311    |
 | E(IMPR)=40.680     E(VDW )=28.076     E(CDIH)=16.029     E(NOE )=60.833     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02554     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=691.157         E(kin)=287.808       temperature=358.938    |
 | Etotal =403.349    grad(E)=57.200     E(BOND)=102.733    E(ANGL)=150.311    |
 | E(IMPR)=40.680     E(VDW )=32.764     E(CDIH)=16.029     E(NOE )=60.833     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=578.406         E(kin)=240.691       temperature=300.177    |
 | Etotal =337.715    grad(E)=51.204     E(BOND)=85.096     E(ANGL)=130.103    |
 | E(IMPR)=34.334     E(VDW )=17.481     E(CDIH)=12.863     E(NOE )=57.837     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00059     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=579.895         E(kin)=240.691       temperature=300.177    |
 | Etotal =339.204    grad(E)=51.217     E(BOND)=85.096     E(ANGL)=130.103    |
 | E(IMPR)=34.334     E(VDW )=18.970     E(CDIH)=12.863     E(NOE )=57.837     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=514.221         E(kin)=195.011       temperature=243.207    |
 | Etotal =319.210    grad(E)=51.983     E(BOND)=64.684     E(ANGL)=117.775    |
 | E(IMPR)=40.209     E(VDW )=13.785     E(CDIH)=12.745     E(NOE )=70.013     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972828     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=514.285         E(kin)=195.011       temperature=243.207    |
 | Etotal =319.274    grad(E)=51.998     E(BOND)=64.684     E(ANGL)=117.775    |
 | E(IMPR)=40.209     E(VDW )=13.849     E(CDIH)=12.745     E(NOE )=70.013     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=423.975         E(kin)=158.580       temperature=197.772    |
 | Etotal =265.395    grad(E)=44.148     E(BOND)=55.681     E(ANGL)=103.138    |
 | E(IMPR)=21.661     E(VDW )=11.348     E(CDIH)=11.178     E(NOE )=62.389     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988862     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=423.579         E(kin)=158.580       temperature=197.772    |
 | Etotal =264.999    grad(E)=44.158     E(BOND)=55.681     E(ANGL)=103.138    |
 | E(IMPR)=21.661     E(VDW )=10.953     E(CDIH)=11.178     E(NOE )=62.389     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=343.317         E(kin)=117.283       temperature=146.269    |
 | Etotal =226.034    grad(E)=41.166     E(BOND)=40.467     E(ANGL)=79.801     |
 | E(IMPR)=20.420     E(VDW )=11.512     E(CDIH)=14.445     E(NOE )=59.389     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975127     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=342.256         E(kin)=117.283       temperature=146.269    |
 | Etotal =224.973    grad(E)=41.200     E(BOND)=40.467     E(ANGL)=79.801     |
 | E(IMPR)=20.420     E(VDW )=10.452     E(CDIH)=14.445     E(NOE )=59.389     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=261.272         E(kin)=77.863        temperature=97.106     |
 | Etotal =183.409    grad(E)=32.056     E(BOND)=33.569     E(ANGL)=56.920     |
 | E(IMPR)=11.704     E(VDW )=2.834      E(CDIH)=11.595     E(NOE )=66.787     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.971062     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =135.233    grad(E)=3.156      E(BOND)=5.342      E(ANGL)=20.772     |
 | E(IMPR)=3.737      E(VDW )=31.134     E(CDIH)=11.029     E(NOE )=63.219     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =130.257    grad(E)=1.675      E(BOND)=4.472      E(ANGL)=21.586     |
 | E(IMPR)=3.499      E(VDW )=27.419     E(CDIH)=9.971      E(NOE )=63.310     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.783    grad(E)=1.511      E(BOND)=4.858      E(ANGL)=22.152     |
 | E(IMPR)=3.199      E(VDW )=25.407     E(CDIH)=8.755      E(NOE )=63.411     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.904    grad(E)=1.091      E(BOND)=4.650      E(ANGL)=22.497     |
 | E(IMPR)=3.131      E(VDW )=24.093     E(CDIH)=8.872      E(NOE )=62.662     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =124.255    grad(E)=1.475      E(BOND)=4.253      E(ANGL)=21.409     |
 | E(IMPR)=3.384      E(VDW )=24.182     E(CDIH)=10.518     E(NOE )=60.509     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.763    grad(E)=1.272      E(BOND)=4.295      E(ANGL)=21.000     |
 | E(IMPR)=3.594      E(VDW )=23.473     E(CDIH)=10.569     E(NOE )=59.833     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.963    grad(E)=0.953      E(BOND)=4.128      E(ANGL)=21.094     |
 | E(IMPR)=3.464      E(VDW )=22.685     E(CDIH)=9.953      E(NOE )=60.640     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.177    grad(E)=0.927      E(BOND)=4.238      E(ANGL)=21.674     |
 | E(IMPR)=3.492      E(VDW )=21.734     E(CDIH)=9.498      E(NOE )=60.541     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.658    grad(E)=0.675      E(BOND)=4.138      E(ANGL)=21.460     |
 | E(IMPR)=3.443      E(VDW )=21.695     E(CDIH)=9.462      E(NOE )=60.460     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.291    grad(E)=0.571      E(BOND)=4.124      E(ANGL)=21.207     |
 | E(IMPR)=3.412      E(VDW )=21.861     E(CDIH)=9.713      E(NOE )=59.974     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.952    grad(E)=0.626      E(BOND)=4.154      E(ANGL)=20.783     |
 | E(IMPR)=3.353      E(VDW )=22.135     E(CDIH)=10.179     E(NOE )=59.348     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.607    grad(E)=0.786      E(BOND)=4.162      E(ANGL)=20.635     |
 | E(IMPR)=3.331      E(VDW )=21.924     E(CDIH)=9.996      E(NOE )=59.560     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.119    grad(E)=0.785      E(BOND)=4.057      E(ANGL)=20.139     |
 | E(IMPR)=3.263      E(VDW )=21.817     E(CDIH)=9.520      E(NOE )=60.323     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.429    grad(E)=0.984      E(BOND)=3.842      E(ANGL)=19.892     |
 | E(IMPR)=3.188      E(VDW )=21.379     E(CDIH)=9.867      E(NOE )=60.262     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.699    grad(E)=0.867      E(BOND)=3.728      E(ANGL)=19.669     |
 | E(IMPR)=3.217      E(VDW )=20.830     E(CDIH)=10.615     E(NOE )=59.641     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.183    grad(E)=0.516      E(BOND)=4.099      E(ANGL)=20.204     |
 | E(IMPR)=3.168      E(VDW )=20.010     E(CDIH)=10.852     E(NOE )=58.851     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.797    grad(E)=0.737      E(BOND)=4.245      E(ANGL)=20.531     |
 | E(IMPR)=3.262      E(VDW )=19.603     E(CDIH)=10.486     E(NOE )=58.670     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.241    grad(E)=0.589      E(BOND)=4.075      E(ANGL)=20.197     |
 | E(IMPR)=3.184      E(VDW )=19.294     E(CDIH)=10.246     E(NOE )=59.246     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.844    grad(E)=0.659      E(BOND)=3.897      E(ANGL)=20.071     |
 | E(IMPR)=3.250      E(VDW )=19.022     E(CDIH)=10.206     E(NOE )=59.398     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.590    grad(E)=0.411      E(BOND)=3.757      E(ANGL)=20.061     |
 | E(IMPR)=3.228      E(VDW )=19.057     E(CDIH)=10.391     E(NOE )=59.095     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.450    grad(E)=0.342      E(BOND)=3.947      E(ANGL)=20.186     |
 | E(IMPR)=3.287      E(VDW )=18.918     E(CDIH)=10.373     E(NOE )=58.739     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.376    grad(E)=0.227      E(BOND)=3.965      E(ANGL)=20.247     |
 | E(IMPR)=3.314      E(VDW )=18.826     E(CDIH)=10.340     E(NOE )=58.683     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.284    grad(E)=0.372      E(BOND)=3.897      E(ANGL)=20.312     |
 | E(IMPR)=3.310      E(VDW )=18.844     E(CDIH)=10.242     E(NOE )=58.679     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.185    grad(E)=0.295      E(BOND)=3.873      E(ANGL)=20.485     |
 | E(IMPR)=3.338      E(VDW )=18.756     E(CDIH)=10.118     E(NOE )=58.616     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.119    grad(E)=0.228      E(BOND)=3.910      E(ANGL)=20.590     |
 | E(IMPR)=3.333      E(VDW )=18.617     E(CDIH)=10.141     E(NOE )=58.529     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.056    grad(E)=0.322      E(BOND)=3.912      E(ANGL)=20.475     |
 | E(IMPR)=3.342      E(VDW )=18.673     E(CDIH)=10.332     E(NOE )=58.321     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.009    grad(E)=0.254      E(BOND)=3.894      E(ANGL)=20.258     |
 | E(IMPR)=3.345      E(VDW )=18.866     E(CDIH)=10.448     E(NOE )=58.197     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.919    grad(E)=0.385      E(BOND)=3.906      E(ANGL)=20.176     |
 | E(IMPR)=3.285      E(VDW )=18.866     E(CDIH)=10.392     E(NOE )=58.294     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.805    grad(E)=0.336      E(BOND)=3.910      E(ANGL)=20.266     |
 | E(IMPR)=3.249      E(VDW )=18.741     E(CDIH)=10.262     E(NOE )=58.377     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.689    grad(E)=0.341      E(BOND)=3.877      E(ANGL)=20.421     |
 | E(IMPR)=3.213      E(VDW )=18.559     E(CDIH)=10.294     E(NOE )=58.325     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.577    grad(E)=0.305      E(BOND)=3.932      E(ANGL)=20.557     |
 | E(IMPR)=3.202      E(VDW )=18.555     E(CDIH)=10.440     E(NOE )=57.890     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.473    grad(E)=0.420      E(BOND)=3.963      E(ANGL)=20.528     |
 | E(IMPR)=3.274      E(VDW )=18.619     E(CDIH)=10.577     E(NOE )=57.512     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.373    grad(E)=0.340      E(BOND)=3.975      E(ANGL)=20.442     |
 | E(IMPR)=3.263      E(VDW )=18.709     E(CDIH)=10.532     E(NOE )=57.453     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.273    grad(E)=0.346      E(BOND)=3.992      E(ANGL)=20.445     |
 | E(IMPR)=3.294      E(VDW )=18.535     E(CDIH)=10.609     E(NOE )=57.397     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.181    grad(E)=0.287      E(BOND)=3.997      E(ANGL)=20.465     |
 | E(IMPR)=3.315      E(VDW )=18.332     E(CDIH)=10.929     E(NOE )=57.143     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.132    grad(E)=0.226      E(BOND)=3.950      E(ANGL)=20.457     |
 | E(IMPR)=3.326      E(VDW )=18.337     E(CDIH)=10.983     E(NOE )=57.078     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.075    grad(E)=0.241      E(BOND)=3.977      E(ANGL)=20.330     |
 | E(IMPR)=3.310      E(VDW )=18.512     E(CDIH)=10.975     E(NOE )=56.972     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.007    grad(E)=0.188      E(BOND)=3.967      E(ANGL)=20.346     |
 | E(IMPR)=3.304      E(VDW )=18.542     E(CDIH)=11.019     E(NOE )=56.829     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.939    grad(E)=0.279      E(BOND)=4.001      E(ANGL)=20.313     |
 | E(IMPR)=3.312      E(VDW )=18.454     E(CDIH)=11.091     E(NOE )=56.768     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.868    grad(E)=0.225      E(BOND)=3.844      E(ANGL)=20.207     |
 | E(IMPR)=3.260      E(VDW )=18.444     E(CDIH)=11.217     E(NOE )=56.895     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.092 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.092  E(NOE)=  42.081

 NOEPRI: RMS diff. =   0.084,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.084,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.837763E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.793  Energy=    0.012 C=    1.000 Equil=  -70.065 Delta=   -6.272
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.083  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.679
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.770
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.76973     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.375954E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.517
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.517185     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.387
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.386888     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_71.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_71.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    72.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  92242842.0    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.11940      0.04551     -0.06394
         ang. mom. [amu A/ps]  :  10048.38826  46986.86365 116638.54426
         kin. ener. [Kcal/mol] :      0.65632
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1553.313        E(kin)=773.785       temperature=965.022    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1957.053        E(kin)=794.435       temperature=990.776    |
 | Etotal =1162.618   grad(E)=59.916     E(BOND)=233.556    E(ANGL)=393.456    |
 | E(IMPR)=81.080     E(VDW )=11.686     E(CDIH)=142.171    E(NOE )=300.669    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1842.890        E(kin)=831.159       temperature=1036.576   |
 | Etotal =1011.731   grad(E)=57.843     E(BOND)=210.068    E(ANGL)=332.792    |
 | E(IMPR)=86.023     E(VDW )=12.906     E(CDIH)=120.652    E(NOE )=249.291    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1886.379        E(kin)=809.567       temperature=1009.647   |
 | Etotal =1076.812   grad(E)=60.519     E(BOND)=232.507    E(ANGL)=390.826    |
 | E(IMPR)=110.978    E(VDW )=13.772     E(CDIH)=111.180    E(NOE )=217.549    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1814.985        E(kin)=795.620       temperature=992.254    |
 | Etotal =1019.365   grad(E)=59.831     E(BOND)=240.651    E(ANGL)=359.554    |
 | E(IMPR)=100.225    E(VDW )=15.770     E(CDIH)=109.931    E(NOE )=193.234    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1769.118        E(kin)=847.883       temperature=1057.433   |
 | Etotal =921.235    grad(E)=55.411     E(BOND)=220.707    E(ANGL)=318.545    |
 | E(IMPR)=80.855     E(VDW )=14.310     E(CDIH)=111.300    E(NOE )=175.518    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1739.989        E(kin)=792.954       temperature=988.929    |
 | Etotal =947.034    grad(E)=58.159     E(BOND)=227.682    E(ANGL)=334.322    |
 | E(IMPR)=81.546     E(VDW )=15.467     E(CDIH)=126.452    E(NOE )=161.566    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1744.701        E(kin)=801.273       temperature=999.303    |
 | Etotal =943.429    grad(E)=58.145     E(BOND)=203.146    E(ANGL)=399.163    |
 | E(IMPR)=61.561     E(VDW )=19.665     E(CDIH)=121.678    E(NOE )=138.216    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1763.193        E(kin)=795.842       temperature=992.530    |
 | Etotal =967.351    grad(E)=58.536     E(BOND)=233.872    E(ANGL)=380.980    |
 | E(IMPR)=65.046     E(VDW )=22.158     E(CDIH)=96.501     E(NOE )=168.795    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1744.927        E(kin)=795.105       temperature=991.611    |
 | Etotal =949.822    grad(E)=59.116     E(BOND)=214.101    E(ANGL)=373.528    |
 | E(IMPR)=94.014     E(VDW )=21.880     E(CDIH)=103.150    E(NOE )=143.150    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1753.197        E(kin)=808.357       temperature=1008.138   |
 | Etotal =944.840    grad(E)=55.918     E(BOND)=193.634    E(ANGL)=373.404    |
 | E(IMPR)=113.667    E(VDW )=20.588     E(CDIH)=95.426     E(NOE )=148.122    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1676.426        E(kin)=812.314       temperature=1013.073   |
 | Etotal =864.112    grad(E)=56.252     E(BOND)=204.239    E(ANGL)=355.909    |
 | E(IMPR)=79.225     E(VDW )=15.825     E(CDIH)=63.477     E(NOE )=145.437    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1684.554        E(kin)=806.246       temperature=1005.505   |
 | Etotal =878.308    grad(E)=54.973     E(BOND)=211.346    E(ANGL)=359.628    |
 | E(IMPR)=81.170     E(VDW )=12.238     E(CDIH)=66.319     E(NOE )=147.608    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1711.126        E(kin)=807.456       temperature=1007.015   |
 | Etotal =903.669    grad(E)=55.565     E(BOND)=207.316    E(ANGL)=347.411    |
 | E(IMPR)=101.740    E(VDW )=12.338     E(CDIH)=78.344     E(NOE )=156.521    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1741.085        E(kin)=864.792       temperature=1078.521   |
 | Etotal =876.293    grad(E)=56.421     E(BOND)=188.799    E(ANGL)=357.888    |
 | E(IMPR)=84.044     E(VDW )=11.907     E(CDIH)=81.192     E(NOE )=152.463    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1705.173        E(kin)=797.189       temperature=994.210    |
 | Etotal =907.984    grad(E)=54.860     E(BOND)=204.716    E(ANGL)=375.660    |
 | E(IMPR)=98.682     E(VDW )=14.185     E(CDIH)=91.839     E(NOE )=122.904    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1627.215        E(kin)=807.507       temperature=1007.078   |
 | Etotal =819.708    grad(E)=57.115     E(BOND)=203.694    E(ANGL)=337.335    |
 | E(IMPR)=61.498     E(VDW )=15.544     E(CDIH)=98.483     E(NOE )=103.154    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1618.977        E(kin)=771.977       temperature=962.767    |
 | Etotal =847.000    grad(E)=58.702     E(BOND)=218.763    E(ANGL)=386.516    |
 | E(IMPR)=113.266    E(VDW )=18.286     E(CDIH)=83.071     E(NOE )=27.098     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1675.062        E(kin)=773.894       temperature=965.158    |
 | Etotal =901.168    grad(E)=60.272     E(BOND)=239.463    E(ANGL)=414.683    |
 | E(IMPR)=119.838    E(VDW )=21.988     E(CDIH)=76.088     E(NOE )=29.109     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1672.420        E(kin)=807.997       temperature=1007.689   |
 | Etotal =864.423    grad(E)=57.440     E(BOND)=214.879    E(ANGL)=401.138    |
 | E(IMPR)=96.330     E(VDW )=24.015     E(CDIH)=84.755     E(NOE )=43.305     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1618.633        E(kin)=800.949       temperature=998.900    |
 | Etotal =817.684    grad(E)=56.398     E(BOND)=203.207    E(ANGL)=369.891    |
 | E(IMPR)=92.284     E(VDW )=23.252     E(CDIH)=86.415     E(NOE )=42.634     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1619.015        E(kin)=812.438       temperature=1013.228   |
 | Etotal =806.577    grad(E)=56.014     E(BOND)=234.812    E(ANGL)=341.797    |
 | E(IMPR)=82.149     E(VDW )=21.104     E(CDIH)=86.849     E(NOE )=39.867     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1635.443        E(kin)=807.512       temperature=1007.085   |
 | Etotal =827.931    grad(E)=57.500     E(BOND)=226.839    E(ANGL)=363.294    |
 | E(IMPR)=81.394     E(VDW )=21.125     E(CDIH)=98.745     E(NOE )=36.534     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1606.765        E(kin)=849.410       temperature=1059.338   |
 | Etotal =757.355    grad(E)=54.073     E(BOND)=188.038    E(ANGL)=314.987    |
 | E(IMPR)=76.999     E(VDW )=20.847     E(CDIH)=101.945    E(NOE )=54.539     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1641.352        E(kin)=793.042       temperature=989.038    |
 | Etotal =848.310    grad(E)=60.190     E(BOND)=224.222    E(ANGL)=404.523    |
 | E(IMPR)=68.770     E(VDW )=20.696     E(CDIH)=97.414     E(NOE )=32.685     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1643.028        E(kin)=785.891       temperature=980.120    |
 | Etotal =857.137    grad(E)=58.541     E(BOND)=219.844    E(ANGL)=384.615    |
 | E(IMPR)=95.399     E(VDW )=20.303     E(CDIH)=87.541     E(NOE )=49.435     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1576.870        E(kin)=797.814       temperature=994.989    |
 | Etotal =779.057    grad(E)=57.661     E(BOND)=202.288    E(ANGL)=362.534    |
 | E(IMPR)=77.409     E(VDW )=22.693     E(CDIH)=84.225     E(NOE )=29.907     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1534.855        E(kin)=796.776       temperature=993.695    |
 | Etotal =738.079    grad(E)=58.448     E(BOND)=206.534    E(ANGL)=339.815    |
 | E(IMPR)=69.528     E(VDW )=27.907     E(CDIH)=79.870     E(NOE )=14.424     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1592.644        E(kin)=756.378       temperature=943.312    |
 | Etotal =836.267    grad(E)=56.434     E(BOND)=199.807    E(ANGL)=400.948    |
 | E(IMPR)=91.579     E(VDW )=31.729     E(CDIH)=88.406     E(NOE )=23.799     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1588.557        E(kin)=808.779       temperature=1008.665   |
 | Etotal =779.778    grad(E)=58.686     E(BOND)=204.769    E(ANGL)=371.000    |
 | E(IMPR)=74.059     E(VDW )=31.595     E(CDIH)=79.052     E(NOE )=19.302     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1577.424        E(kin)=834.992       temperature=1041.356   |
 | Etotal =742.432    grad(E)=55.058     E(BOND)=185.525    E(ANGL)=344.329    |
 | E(IMPR)=84.313     E(VDW )=30.788     E(CDIH)=71.158     E(NOE )=26.320     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1569.556        E(kin)=804.387       temperature=1003.188   |
 | Etotal =765.169    grad(E)=56.829     E(BOND)=201.265    E(ANGL)=369.522    |
 | E(IMPR)=80.036     E(VDW )=32.105     E(CDIH)=55.978     E(NOE )=26.262     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1509.669        E(kin)=829.834       temperature=1034.923   |
 | Etotal =679.835    grad(E)=53.034     E(BOND)=178.919    E(ANGL)=325.687    |
 | E(IMPR)=68.269     E(VDW )=30.551     E(CDIH)=55.904     E(NOE )=20.506     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1537.682        E(kin)=788.641       temperature=983.549    |
 | Etotal =749.041    grad(E)=54.800     E(BOND)=195.283    E(ANGL)=356.609    |
 | E(IMPR)=76.310     E(VDW )=29.421     E(CDIH)=67.782     E(NOE )=23.636     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1586.141        E(kin)=813.426       temperature=1014.460   |
 | Etotal =772.714    grad(E)=58.476     E(BOND)=208.901    E(ANGL)=347.561    |
 | E(IMPR)=78.102     E(VDW )=36.152     E(CDIH)=73.842     E(NOE )=28.157     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1629.751        E(kin)=789.985       temperature=985.225    |
 | Etotal =839.766    grad(E)=59.146     E(BOND)=200.711    E(ANGL)=359.171    |
 | E(IMPR)=97.052     E(VDW )=42.771     E(CDIH)=93.813     E(NOE )=46.248     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1633.714        E(kin)=840.747       temperature=1048.533   |
 | Etotal =792.967    grad(E)=56.139     E(BOND)=194.692    E(ANGL)=334.380    |
 | E(IMPR)=99.945     E(VDW )=46.472     E(CDIH)=73.148     E(NOE )=44.330     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1613.131        E(kin)=787.160       temperature=981.702    |
 | Etotal =825.971    grad(E)=60.178     E(BOND)=220.999    E(ANGL)=390.962    |
 | E(IMPR)=74.859     E(VDW )=45.192     E(CDIH)=55.021     E(NOE )=38.937     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1621.666        E(kin)=750.069       temperature=935.445    |
 | Etotal =871.596    grad(E)=59.268     E(BOND)=218.366    E(ANGL)=438.223    |
 | E(IMPR)=97.304     E(VDW )=41.737     E(CDIH)=53.733     E(NOE )=22.234     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1654.371        E(kin)=810.655       temperature=1011.004   |
 | Etotal =843.716    grad(E)=59.265     E(BOND)=235.142    E(ANGL)=348.928    |
 | E(IMPR)=119.130    E(VDW )=42.528     E(CDIH)=66.676     E(NOE )=31.313     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1617.091        E(kin)=809.766       temperature=1009.896   |
 | Etotal =807.324    grad(E)=59.552     E(BOND)=203.477    E(ANGL)=390.794    |
 | E(IMPR)=75.523     E(VDW )=44.267     E(CDIH)=56.897     E(NOE )=36.367     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1588.727        E(kin)=805.436       temperature=1004.495   |
 | Etotal =783.291    grad(E)=61.807     E(BOND)=244.240    E(ANGL)=355.413    |
 | E(IMPR)=76.258     E(VDW )=51.191     E(CDIH)=33.671     E(NOE )=22.517     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1574.963        E(kin)=785.839       temperature=980.055    |
 | Etotal =789.124    grad(E)=60.479     E(BOND)=199.040    E(ANGL)=362.665    |
 | E(IMPR)=107.573    E(VDW )=56.666     E(CDIH)=46.311     E(NOE )=16.868     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1591.907        E(kin)=785.198       temperature=979.255    |
 | Etotal =806.709    grad(E)=60.556     E(BOND)=214.108    E(ANGL)=376.228    |
 | E(IMPR)=95.185     E(VDW )=59.050     E(CDIH)=46.851     E(NOE )=15.288     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1586.607        E(kin)=828.426       temperature=1033.168   |
 | Etotal =758.181    grad(E)=60.726     E(BOND)=269.080    E(ANGL)=310.368    |
 | E(IMPR)=70.614     E(VDW )=54.752     E(CDIH)=38.731     E(NOE )=14.636     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1583.675        E(kin)=805.662       temperature=1004.777   |
 | Etotal =778.013    grad(E)=62.261     E(BOND)=221.508    E(ANGL)=327.190    |
 | E(IMPR)=94.326     E(VDW )=52.805     E(CDIH)=50.421     E(NOE )=31.763     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1594.715        E(kin)=781.637       temperature=974.814    |
 | Etotal =813.078    grad(E)=61.542     E(BOND)=234.618    E(ANGL)=380.702    |
 | E(IMPR)=76.979     E(VDW )=48.938     E(CDIH)=55.559     E(NOE )=16.283     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1609.770        E(kin)=827.128       temperature=1031.548   |
 | Etotal =782.642    grad(E)=60.534     E(BOND)=229.574    E(ANGL)=370.224    |
 | E(IMPR)=61.121     E(VDW )=48.518     E(CDIH)=51.192     E(NOE )=22.013     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1642.878        E(kin)=794.014       temperature=990.251    |
 | Etotal =848.863    grad(E)=63.694     E(BOND)=248.358    E(ANGL)=377.047    |
 | E(IMPR)=82.310     E(VDW )=54.971     E(CDIH)=65.228     E(NOE )=20.951     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1656.487        E(kin)=816.182       temperature=1017.897   |
 | Etotal =840.305    grad(E)=61.558     E(BOND)=229.294    E(ANGL)=399.089    |
 | E(IMPR)=83.709     E(VDW )=55.332     E(CDIH)=62.365     E(NOE )=10.516     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1617.670        E(kin)=797.625       temperature=994.753    |
 | Etotal =820.045    grad(E)=61.290     E(BOND)=236.388    E(ANGL)=363.917    |
 | E(IMPR)=83.378     E(VDW )=50.465     E(CDIH)=66.048     E(NOE )=19.849     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1614.787        E(kin)=780.104       temperature=972.902    |
 | Etotal =834.683    grad(E)=60.362     E(BOND)=216.377    E(ANGL)=367.607    |
 | E(IMPR)=123.883    E(VDW )=42.889     E(CDIH)=61.318     E(NOE )=22.610     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1615.457        E(kin)=796.208       temperature=992.987    |
 | Etotal =819.248    grad(E)=63.548     E(BOND)=244.839    E(ANGL)=362.252    |
 | E(IMPR)=90.083     E(VDW )=39.641     E(CDIH)=50.511     E(NOE )=31.923     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1642.753        E(kin)=810.822       temperature=1011.213   |
 | Etotal =831.930    grad(E)=60.611     E(BOND)=214.413    E(ANGL)=413.185    |
 | E(IMPR)=85.038     E(VDW )=42.654     E(CDIH)=43.780     E(NOE )=32.859     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1621.517        E(kin)=806.833       temperature=1006.238   |
 | Etotal =814.684    grad(E)=61.012     E(BOND)=258.754    E(ANGL)=338.113    |
 | E(IMPR)=80.037     E(VDW )=38.720     E(CDIH)=64.289     E(NOE )=34.772     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1636.090        E(kin)=801.172       temperature=999.177    |
 | Etotal =834.918    grad(E)=62.599     E(BOND)=239.683    E(ANGL)=373.433    |
 | E(IMPR)=75.688     E(VDW )=38.351     E(CDIH)=61.758     E(NOE )=46.005     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1634.434        E(kin)=823.906       temperature=1027.529   |
 | Etotal =810.529    grad(E)=63.044     E(BOND)=239.305    E(ANGL)=350.106    |
 | E(IMPR)=106.386    E(VDW )=44.326     E(CDIH)=50.166     E(NOE )=20.241     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1625.091        E(kin)=771.412       temperature=962.062    |
 | Etotal =853.680    grad(E)=60.856     E(BOND)=229.167    E(ANGL)=404.921    |
 | E(IMPR)=74.627     E(VDW )=48.775     E(CDIH)=60.839     E(NOE )=35.350     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1661.975        E(kin)=795.137       temperature=991.650    |
 | Etotal =866.838    grad(E)=64.339     E(BOND)=252.096    E(ANGL)=374.914    |
 | E(IMPR)=99.044     E(VDW )=52.337     E(CDIH)=40.734     E(NOE )=47.714     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1618.305        E(kin)=806.936       temperature=1006.366   |
 | Etotal =811.368    grad(E)=62.176     E(BOND)=234.522    E(ANGL)=365.845    |
 | E(IMPR)=80.640     E(VDW )=53.731     E(CDIH)=46.595     E(NOE )=30.036     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1617.745        E(kin)=727.648       temperature=907.483    |
 | Etotal =890.097    grad(E)=67.961     E(BOND)=250.562    E(ANGL)=411.584    |
 | E(IMPR)=69.093     E(VDW )=57.648     E(CDIH)=64.909     E(NOE )=36.302     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1627.301        E(kin)=817.120       temperature=1019.067   |
 | Etotal =810.181    grad(E)=63.479     E(BOND)=230.926    E(ANGL)=362.287    |
 | E(IMPR)=68.463     E(VDW )=57.701     E(CDIH)=65.756     E(NOE )=25.047     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1608.361        E(kin)=763.183       temperature=951.800    |
 | Etotal =845.178    grad(E)=64.996     E(BOND)=246.476    E(ANGL)=378.478    |
 | E(IMPR)=83.635     E(VDW )=54.800     E(CDIH)=53.347     E(NOE )=28.443     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1616.250        E(kin)=804.747       temperature=1003.635   |
 | Etotal =811.504    grad(E)=63.279     E(BOND)=258.204    E(ANGL)=341.955    |
 | E(IMPR)=83.379     E(VDW )=52.118     E(CDIH)=47.515     E(NOE )=28.332     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1598.909        E(kin)=814.885       temperature=1016.279   |
 | Etotal =784.024    grad(E)=60.270     E(BOND)=229.664    E(ANGL)=352.644    |
 | E(IMPR)=84.835     E(VDW )=52.720     E(CDIH)=43.799     E(NOE )=20.361     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1617.638        E(kin)=788.596       temperature=983.494    |
 | Etotal =829.042    grad(E)=60.941     E(BOND)=242.865    E(ANGL)=377.367    |
 | E(IMPR)=85.981     E(VDW )=56.050     E(CDIH)=48.376     E(NOE )=18.402     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1632.641        E(kin)=784.179       temperature=977.984    |
 | Etotal =848.463    grad(E)=63.911     E(BOND)=232.235    E(ANGL)=411.791    |
 | E(IMPR)=76.645     E(VDW )=59.119     E(CDIH)=48.763     E(NOE )=19.911     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1598.182        E(kin)=822.572       temperature=1025.866   |
 | Etotal =775.610    grad(E)=60.336     E(BOND)=216.891    E(ANGL)=347.601    |
 | E(IMPR)=84.606     E(VDW )=62.070     E(CDIH)=40.880     E(NOE )=23.563     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1616.941        E(kin)=791.246       temperature=986.798    |
 | Etotal =825.696    grad(E)=63.226     E(BOND)=263.679    E(ANGL)=347.882    |
 | E(IMPR)=80.390     E(VDW )=61.262     E(CDIH)=45.855     E(NOE )=26.628     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1627.561        E(kin)=831.372       temperature=1036.841   |
 | Etotal =796.189    grad(E)=61.526     E(BOND)=222.868    E(ANGL)=376.568    |
 | E(IMPR)=73.723     E(VDW )=59.775     E(CDIH)=51.019     E(NOE )=12.237     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1606.753        E(kin)=816.036       temperature=1017.715   |
 | Etotal =790.717    grad(E)=61.648     E(BOND)=249.483    E(ANGL)=331.169    |
 | E(IMPR)=85.012     E(VDW )=55.336     E(CDIH)=52.531     E(NOE )=17.187     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1593.454        E(kin)=809.573       temperature=1009.655   |
 | Etotal =783.881    grad(E)=62.173     E(BOND)=220.237    E(ANGL)=344.184    |
 | E(IMPR)=84.211     E(VDW )=52.284     E(CDIH)=45.503     E(NOE )=37.462     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1616.009        E(kin)=792.902       temperature=988.863    |
 | Etotal =823.107    grad(E)=64.021     E(BOND)=228.793    E(ANGL)=361.231    |
 | E(IMPR)=91.775     E(VDW )=47.806     E(CDIH)=50.406     E(NOE )=43.096     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1590.714        E(kin)=802.990       temperature=1001.445   |
 | Etotal =787.723    grad(E)=63.219     E(BOND)=235.306    E(ANGL)=353.845    |
 | E(IMPR)=74.006     E(VDW )=45.293     E(CDIH)=43.668     E(NOE )=35.605     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1600.187        E(kin)=755.696       temperature=942.462    |
 | Etotal =844.491    grad(E)=64.224     E(BOND)=245.686    E(ANGL)=404.400    |
 | E(IMPR)=88.434     E(VDW )=41.766     E(CDIH)=41.599     E(NOE )=22.607     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1599.794        E(kin)=788.300       temperature=983.124    |
 | Etotal =811.494    grad(E)=64.215     E(BOND)=249.300    E(ANGL)=382.496    |
 | E(IMPR)=77.939     E(VDW )=40.514     E(CDIH)=39.415     E(NOE )=21.830     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1594.586        E(kin)=755.302       temperature=941.971    |
 | Etotal =839.284    grad(E)=65.990     E(BOND)=263.333    E(ANGL)=393.660    |
 | E(IMPR)=77.718     E(VDW )=40.134     E(CDIH)=39.749     E(NOE )=24.690     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1564.031        E(kin)=783.403       temperature=977.016    |
 | Etotal =780.628    grad(E)=61.017     E(BOND)=230.805    E(ANGL)=382.344    |
 | E(IMPR)=70.916     E(VDW )=37.990     E(CDIH)=49.407     E(NOE )=9.166      |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1567.765        E(kin)=822.565       temperature=1025.858   |
 | Etotal =745.200    grad(E)=60.671     E(BOND)=219.412    E(ANGL)=333.270    |
 | E(IMPR)=82.813     E(VDW )=34.676     E(CDIH)=54.520     E(NOE )=20.510     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1589.924        E(kin)=778.189       temperature=970.514    |
 | Etotal =811.735    grad(E)=63.776     E(BOND)=251.253    E(ANGL)=368.807    |
 | E(IMPR)=87.579     E(VDW )=30.885     E(CDIH)=53.823     E(NOE )=19.390     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1607.395        E(kin)=806.353       temperature=1005.639   |
 | Etotal =801.042    grad(E)=59.765     E(BOND)=216.127    E(ANGL)=390.973    |
 | E(IMPR)=82.562     E(VDW )=28.324     E(CDIH)=54.568     E(NOE )=28.487     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1608.104        E(kin)=818.315       temperature=1020.558   |
 | Etotal =789.789    grad(E)=59.051     E(BOND)=236.123    E(ANGL)=370.420    |
 | E(IMPR)=75.559     E(VDW )=25.142     E(CDIH)=60.611     E(NOE )=21.934     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1589.984        E(kin)=793.941       temperature=990.159    |
 | Etotal =796.043    grad(E)=64.045     E(BOND)=268.642    E(ANGL)=343.197    |
 | E(IMPR)=74.103     E(VDW )=20.596     E(CDIH)=61.640     E(NOE )=27.866     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1580.471        E(kin)=772.584       temperature=963.524    |
 | Etotal =807.887    grad(E)=61.052     E(BOND)=220.940    E(ANGL)=405.015    |
 | E(IMPR)=87.058     E(VDW )=20.057     E(CDIH)=47.904     E(NOE )=26.913     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1540.172        E(kin)=799.928       temperature=997.626    |
 | Etotal =740.244    grad(E)=62.520     E(BOND)=274.471    E(ANGL)=292.475    |
 | E(IMPR)=77.866     E(VDW )=19.943     E(CDIH)=41.888     E(NOE )=33.602     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1543.167        E(kin)=808.359       temperature=1008.140   |
 | Etotal =734.808    grad(E)=61.503     E(BOND)=253.413    E(ANGL)=319.880    |
 | E(IMPR)=86.453     E(VDW )=19.723     E(CDIH)=33.233     E(NOE )=22.106     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1524.817        E(kin)=797.325       temperature=994.380    |
 | Etotal =727.492    grad(E)=60.756     E(BOND)=209.817    E(ANGL)=369.210    |
 | E(IMPR)=79.223     E(VDW )=18.377     E(CDIH)=29.916     E(NOE )=20.949     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1548.168        E(kin)=832.577       temperature=1038.343   |
 | Etotal =715.592    grad(E)=60.056     E(BOND)=228.238    E(ANGL)=323.290    |
 | E(IMPR)=79.937     E(VDW )=16.413     E(CDIH)=33.888     E(NOE )=33.826     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1572.960        E(kin)=787.841       temperature=982.552    |
 | Etotal =785.119    grad(E)=65.645     E(BOND)=266.343    E(ANGL)=343.087    |
 | E(IMPR)=89.378     E(VDW )=17.089     E(CDIH)=37.917     E(NOE )=31.304     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1601.614        E(kin)=793.133       temperature=989.151    |
 | Etotal =808.482    grad(E)=62.726     E(BOND)=242.418    E(ANGL)=404.808    |
 | E(IMPR)=79.339     E(VDW )=16.788     E(CDIH)=46.073     E(NOE )=19.056     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1588.166        E(kin)=778.494       temperature=970.895    |
 | Etotal =809.671    grad(E)=62.074     E(BOND)=267.229    E(ANGL)=346.536    |
 | E(IMPR)=104.045    E(VDW )=18.505     E(CDIH)=47.181     E(NOE )=26.175     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1589.670        E(kin)=790.802       temperature=986.245    |
 | Etotal =798.867    grad(E)=63.813     E(BOND)=243.735    E(ANGL)=371.490    |
 | E(IMPR)=75.131     E(VDW )=19.903     E(CDIH)=45.394     E(NOE )=43.214     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1569.968        E(kin)=814.275       temperature=1015.518   |
 | Etotal =755.694    grad(E)=61.120     E(BOND)=233.688    E(ANGL)=360.038    |
 | E(IMPR)=55.347     E(VDW )=20.592     E(CDIH)=47.389     E(NOE )=38.639     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1578.649        E(kin)=813.809       temperature=1014.938   |
 | Etotal =764.839    grad(E)=61.960     E(BOND)=222.530    E(ANGL)=376.430    |
 | E(IMPR)=72.691     E(VDW )=21.045     E(CDIH)=37.777     E(NOE )=34.365     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1538.827        E(kin)=832.489       temperature=1038.235   |
 | Etotal =706.338    grad(E)=60.542     E(BOND)=223.132    E(ANGL)=344.715    |
 | E(IMPR)=61.190     E(VDW )=21.667     E(CDIH)=26.520     E(NOE )=29.114     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1548.113        E(kin)=795.179       temperature=991.703    |
 | Etotal =752.934    grad(E)=64.502     E(BOND)=252.507    E(ANGL)=354.414    |
 | E(IMPR)=77.746     E(VDW )=20.881     E(CDIH)=26.549     E(NOE )=20.837     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1550.456        E(kin)=759.549       temperature=947.267    |
 | Etotal =790.907    grad(E)=67.655     E(BOND)=293.949    E(ANGL)=350.729    |
 | E(IMPR)=69.682     E(VDW )=21.175     E(CDIH)=28.895     E(NOE )=26.477     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1520.918        E(kin)=790.642       temperature=986.045    |
 | Etotal =730.276    grad(E)=62.183     E(BOND)=227.082    E(ANGL)=362.617    |
 | E(IMPR)=54.750     E(VDW )=22.335     E(CDIH)=29.665     E(NOE )=33.827     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1558.634        E(kin)=755.838       temperature=942.640    |
 | Etotal =802.796    grad(E)=63.263     E(BOND)=270.241    E(ANGL)=383.196    |
 | E(IMPR)=58.345     E(VDW )=23.585     E(CDIH)=45.506     E(NOE )=21.922     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1571.446        E(kin)=821.025       temperature=1023.937   |
 | Etotal =750.421    grad(E)=64.957     E(BOND)=267.669    E(ANGL)=342.740    |
 | E(IMPR)=64.487     E(VDW )=20.146     E(CDIH)=39.820     E(NOE )=15.559     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1562.847        E(kin)=800.482       temperature=998.317    |
 | Etotal =762.365    grad(E)=62.107     E(BOND)=237.295    E(ANGL)=385.916    |
 | E(IMPR)=73.795     E(VDW )=19.226     E(CDIH)=34.484     E(NOE )=11.648     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1530.251        E(kin)=812.889       temperature=1013.790   |
 | Etotal =717.362    grad(E)=64.226     E(BOND)=255.012    E(ANGL)=327.568    |
 | E(IMPR)=66.029     E(VDW )=16.704     E(CDIH)=36.041     E(NOE )=16.010     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1553.559        E(kin)=782.907       temperature=976.398    |
 | Etotal =770.652    grad(E)=66.807     E(BOND)=282.095    E(ANGL)=346.918    |
 | E(IMPR)=77.657     E(VDW )=16.681     E(CDIH)=32.510     E(NOE )=14.792     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1558.131        E(kin)=792.580       temperature=988.462    |
 | Etotal =765.551    grad(E)=65.201     E(BOND)=272.272    E(ANGL)=354.731    |
 | E(IMPR)=78.370     E(VDW )=18.799     E(CDIH)=32.643     E(NOE )=8.737      |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1511.073        E(kin)=805.012       temperature=1003.967   |
 | Etotal =706.061    grad(E)=62.670     E(BOND)=252.038    E(ANGL)=329.390    |
 | E(IMPR)=69.472     E(VDW )=21.223     E(CDIH)=26.680     E(NOE )=7.259      |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1562.787        E(kin)=808.004       temperature=1007.698   |
 | Etotal =754.783    grad(E)=61.207     E(BOND)=223.993    E(ANGL)=383.690    |
 | E(IMPR)=65.384     E(VDW )=26.698     E(CDIH)=42.698     E(NOE )=12.320     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1574.689        E(kin)=797.357       temperature=994.419    |
 | Etotal =777.332    grad(E)=63.621     E(BOND)=252.211    E(ANGL)=352.240    |
 | E(IMPR)=88.253     E(VDW )=28.863     E(CDIH)=39.810     E(NOE )=15.954     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1570.458        E(kin)=810.614       temperature=1010.953   |
 | Etotal =759.844    grad(E)=64.599     E(BOND)=269.056    E(ANGL)=327.994    |
 | E(IMPR)=86.295     E(VDW )=28.180     E(CDIH)=32.450     E(NOE )=15.869     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1572.599        E(kin)=750.103       temperature=935.487    |
 | Etotal =822.496    grad(E)=64.825     E(BOND)=276.822    E(ANGL)=404.132    |
 | E(IMPR)=66.241     E(VDW )=27.387     E(CDIH)=24.679     E(NOE )=23.234     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1587.270        E(kin)=804.485       temperature=1003.309   |
 | Etotal =782.785    grad(E)=61.410     E(BOND)=260.446    E(ANGL)=353.960    |
 | E(IMPR)=91.368     E(VDW )=24.791     E(CDIH)=32.785     E(NOE )=19.436     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1573.971        E(kin)=785.419       temperature=979.532    |
 | Etotal =788.552    grad(E)=63.230     E(BOND)=259.474    E(ANGL)=394.022    |
 | E(IMPR)=73.347     E(VDW )=22.519     E(CDIH)=30.444     E(NOE )=8.745      |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1558.330        E(kin)=781.687       temperature=974.877    |
 | Etotal =776.643    grad(E)=64.672     E(BOND)=268.404    E(ANGL)=367.162    |
 | E(IMPR)=68.652     E(VDW )=19.760     E(CDIH)=35.755     E(NOE )=16.910     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1580.216        E(kin)=828.972       temperature=1033.848   |
 | Etotal =751.244    grad(E)=63.394     E(BOND)=263.879    E(ANGL)=335.284    |
 | E(IMPR)=71.512     E(VDW )=18.988     E(CDIH)=33.759     E(NOE )=27.823     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1583.194        E(kin)=798.266       temperature=995.554    |
 | Etotal =784.927    grad(E)=63.423     E(BOND)=257.817    E(ANGL)=382.936    |
 | E(IMPR)=64.519     E(VDW )=20.406     E(CDIH)=35.574     E(NOE )=23.676     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1555.673        E(kin)=835.527       temperature=1042.023   |
 | Etotal =720.146    grad(E)=61.437     E(BOND)=202.214    E(ANGL)=356.111    |
 | E(IMPR)=65.784     E(VDW )=22.532     E(CDIH)=38.027     E(NOE )=35.479     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1577.303        E(kin)=813.491       temperature=1014.540   |
 | Etotal =763.813    grad(E)=63.144     E(BOND)=261.215    E(ANGL)=323.969    |
 | E(IMPR)=85.767     E(VDW )=23.593     E(CDIH)=46.562     E(NOE )=22.706     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1595.996        E(kin)=817.389       temperature=1019.402   |
 | Etotal =778.607    grad(E)=62.839     E(BOND)=250.142    E(ANGL)=384.027    |
 | E(IMPR)=58.401     E(VDW )=22.685     E(CDIH)=46.344     E(NOE )=17.008     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1599.345        E(kin)=794.508       temperature=990.867    |
 | Etotal =804.837    grad(E)=64.380     E(BOND)=290.230    E(ANGL)=364.990    |
 | E(IMPR)=62.161     E(VDW )=20.119     E(CDIH)=48.906     E(NOE )=18.431     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1586.301        E(kin)=837.060       temperature=1043.935   |
 | Etotal =749.240    grad(E)=63.575     E(BOND)=247.917    E(ANGL)=339.544    |
 | E(IMPR)=60.673     E(VDW )=18.074     E(CDIH)=55.352     E(NOE )=27.680     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1570.457        E(kin)=861.867       temperature=1074.872   |
 | Etotal =708.590    grad(E)=61.266     E(BOND)=243.612    E(ANGL)=312.563    |
 | E(IMPR)=63.465     E(VDW )=16.974     E(CDIH)=47.109     E(NOE )=24.868     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1580.862        E(kin)=812.549       temperature=1013.366   |
 | Etotal =768.313    grad(E)=60.555     E(BOND)=228.701    E(ANGL)=368.719    |
 | E(IMPR)=88.062     E(VDW )=16.533     E(CDIH)=45.876     E(NOE )=20.422     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1576.364        E(kin)=804.587       temperature=1003.437   |
 | Etotal =771.776    grad(E)=63.439     E(BOND)=236.784    E(ANGL)=347.461    |
 | E(IMPR)=102.022    E(VDW )=18.220     E(CDIH)=45.604     E(NOE )=21.685     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1576.704        E(kin)=808.906       temperature=1008.823   |
 | Etotal =767.797    grad(E)=60.871     E(BOND)=254.462    E(ANGL)=349.987    |
 | E(IMPR)=72.809     E(VDW )=16.311     E(CDIH)=41.128     E(NOE )=33.100     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1585.612        E(kin)=811.506       temperature=1012.066   |
 | Etotal =774.106    grad(E)=61.491     E(BOND)=264.911    E(ANGL)=341.598    |
 | E(IMPR)=91.989     E(VDW )=17.538     E(CDIH)=38.446     E(NOE )=19.623     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1557.610        E(kin)=788.223       temperature=983.028    |
 | Etotal =769.388    grad(E)=65.450     E(BOND)=249.395    E(ANGL)=360.306    |
 | E(IMPR)=79.922     E(VDW )=16.284     E(CDIH)=42.115     E(NOE )=21.365     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1547.829        E(kin)=828.034       temperature=1032.678   |
 | Etotal =719.796    grad(E)=63.930     E(BOND)=275.270    E(ANGL)=300.987    |
 | E(IMPR)=67.579     E(VDW )=15.428     E(CDIH)=35.587     E(NOE )=24.944     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1581.035        E(kin)=784.432       temperature=978.300    |
 | Etotal =796.603    grad(E)=65.871     E(BOND)=300.119    E(ANGL)=346.082    |
 | E(IMPR)=84.498     E(VDW )=17.162     E(CDIH)=36.182     E(NOE )=12.561     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1573.592        E(kin)=784.270       temperature=978.099    |
 | Etotal =789.321    grad(E)=66.201     E(BOND)=269.705    E(ANGL)=373.123    |
 | E(IMPR)=71.815     E(VDW )=17.600     E(CDIH)=37.502     E(NOE )=19.576     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1575.906        E(kin)=779.769       temperature=972.484    |
 | Etotal =796.137    grad(E)=66.602     E(BOND)=284.430    E(ANGL)=340.037    |
 | E(IMPR)=91.744     E(VDW )=17.446     E(CDIH)=33.920     E(NOE )=28.559     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1559.978        E(kin)=788.701       temperature=983.624    |
 | Etotal =771.277    grad(E)=66.573     E(BOND)=252.190    E(ANGL)=376.498    |
 | E(IMPR)=60.143     E(VDW )=19.199     E(CDIH)=29.237     E(NOE )=34.011     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1556.360        E(kin)=755.357       temperature=942.040    |
 | Etotal =801.003    grad(E)=65.639     E(BOND)=250.503    E(ANGL)=406.319    |
 | E(IMPR)=71.678     E(VDW )=21.789     E(CDIH)=33.727     E(NOE )=16.985     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1561.131        E(kin)=796.611       temperature=993.489    |
 | Etotal =764.521    grad(E)=64.226     E(BOND)=284.787    E(ANGL)=332.088    |
 | E(IMPR)=70.126     E(VDW )=24.990     E(CDIH)=35.145     E(NOE )=17.386     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1559.253        E(kin)=828.839       temperature=1033.682   |
 | Etotal =730.414    grad(E)=62.656     E(BOND)=235.062    E(ANGL)=350.390    |
 | E(IMPR)=74.764     E(VDW )=24.727     E(CDIH)=27.496     E(NOE )=17.975     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1585.888        E(kin)=807.627       temperature=1007.228   |
 | Etotal =778.260    grad(E)=63.664     E(BOND)=294.523    E(ANGL)=329.382    |
 | E(IMPR)=79.197     E(VDW )=24.834     E(CDIH)=31.758     E(NOE )=18.566     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1587.099        E(kin)=803.464       temperature=1002.036   |
 | Etotal =783.635    grad(E)=62.925     E(BOND)=248.024    E(ANGL)=370.159    |
 | E(IMPR)=90.422     E(VDW )=23.461     E(CDIH)=26.126     E(NOE )=25.444     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1564.685        E(kin)=781.229       temperature=974.305    |
 | Etotal =783.457    grad(E)=63.897     E(BOND)=263.559    E(ANGL)=359.080    |
 | E(IMPR)=86.629     E(VDW )=24.594     E(CDIH)=30.209     E(NOE )=19.386     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1582.945        E(kin)=810.640       temperature=1010.985   |
 | Etotal =772.305    grad(E)=63.080     E(BOND)=280.825    E(ANGL)=327.238    |
 | E(IMPR)=88.713     E(VDW )=23.735     E(CDIH)=33.736     E(NOE )=18.059     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1571.193        E(kin)=815.649       temperature=1017.232   |
 | Etotal =755.544    grad(E)=62.118     E(BOND)=232.427    E(ANGL)=385.380    |
 | E(IMPR)=56.700     E(VDW )=23.580     E(CDIH)=34.993     E(NOE )=22.464     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1579.255        E(kin)=809.530       temperature=1009.601   |
 | Etotal =769.725    grad(E)=63.844     E(BOND)=273.251    E(ANGL)=358.742    |
 | E(IMPR)=63.088     E(VDW )=23.540     E(CDIH)=32.812     E(NOE )=18.292     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1557.651        E(kin)=794.392       temperature=990.722    |
 | Etotal =763.259    grad(E)=64.032     E(BOND)=279.859    E(ANGL)=334.585    |
 | E(IMPR)=67.824     E(VDW )=20.147     E(CDIH)=32.915     E(NOE )=27.929     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1543.538        E(kin)=818.198       temperature=1020.411   |
 | Etotal =725.340    grad(E)=61.911     E(BOND)=252.462    E(ANGL)=330.870    |
 | E(IMPR)=58.753     E(VDW )=18.605     E(CDIH)=31.976     E(NOE )=32.675     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1574.556        E(kin)=779.557       temperature=972.221    |
 | Etotal =794.999    grad(E)=65.478     E(BOND)=280.891    E(ANGL)=345.445    |
 | E(IMPR)=85.337     E(VDW )=18.201     E(CDIH)=37.748     E(NOE )=27.376     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1555.331        E(kin)=770.898       temperature=961.421    |
 | Etotal =784.432    grad(E)=65.011     E(BOND)=280.745    E(ANGL)=369.321    |
 | E(IMPR)=68.295     E(VDW )=16.560     E(CDIH)=32.430     E(NOE )=17.082     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1577.665        E(kin)=810.402       temperature=1010.688   |
 | Etotal =767.263    grad(E)=61.452     E(BOND)=246.846    E(ANGL)=347.436    |
 | E(IMPR)=93.034     E(VDW )=16.660     E(CDIH)=36.604     E(NOE )=26.682     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1589.342        E(kin)=789.492       temperature=984.611    |
 | Etotal =799.850    grad(E)=64.869     E(BOND)=249.989    E(ANGL)=405.175    |
 | E(IMPR)=67.566     E(VDW )=17.330     E(CDIH)=35.678     E(NOE )=24.111     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1554.850        E(kin)=806.437       temperature=1005.743   |
 | Etotal =748.413    grad(E)=61.219     E(BOND)=233.947    E(ANGL)=357.853    |
 | E(IMPR)=82.637     E(VDW )=17.510     E(CDIH)=43.353     E(NOE )=13.113     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1573.013        E(kin)=804.264       temperature=1003.034   |
 | Etotal =768.748    grad(E)=63.864     E(BOND)=246.966    E(ANGL)=351.378    |
 | E(IMPR)=90.628     E(VDW )=17.183     E(CDIH)=44.304     E(NOE )=18.289     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1568.761        E(kin)=839.323       temperature=1046.758   |
 | Etotal =729.438    grad(E)=59.228     E(BOND)=225.231    E(ANGL)=322.476    |
 | E(IMPR)=100.276    E(VDW )=16.568     E(CDIH)=39.876     E(NOE )=25.011     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1566.749        E(kin)=793.954       temperature=990.176    |
 | Etotal =772.795    grad(E)=62.856     E(BOND)=244.925    E(ANGL)=376.391    |
 | E(IMPR)=77.644     E(VDW )=17.307     E(CDIH)=42.064     E(NOE )=14.464     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1568.809        E(kin)=789.002       temperature=984.000    |
 | Etotal =779.807    grad(E)=63.011     E(BOND)=250.299    E(ANGL)=347.726    |
 | E(IMPR)=72.109     E(VDW )=17.108     E(CDIH)=53.149     E(NOE )=39.417     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1590.433        E(kin)=825.649       temperature=1029.704   |
 | Etotal =764.783    grad(E)=62.841     E(BOND)=242.897    E(ANGL)=367.441    |
 | E(IMPR)=76.722     E(VDW )=16.942     E(CDIH)=45.579     E(NOE )=15.202     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1593.751        E(kin)=826.002       temperature=1030.144   |
 | Etotal =767.749    grad(E)=62.311     E(BOND)=237.773    E(ANGL)=370.997    |
 | E(IMPR)=67.451     E(VDW )=17.020     E(CDIH)=53.511     E(NOE )=20.996     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1617.679        E(kin)=814.682       temperature=1016.026   |
 | Etotal =802.998    grad(E)=63.482     E(BOND)=258.133    E(ANGL)=367.897    |
 | E(IMPR)=73.883     E(VDW )=19.004     E(CDIH)=54.128     E(NOE )=29.952     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1614.175        E(kin)=844.100       temperature=1052.714   |
 | Etotal =770.075    grad(E)=66.115     E(BOND)=267.617    E(ANGL)=340.510    |
 | E(IMPR)=71.129     E(VDW )=17.447     E(CDIH)=58.724     E(NOE )=14.649     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1615.373        E(kin)=784.042       temperature=977.814    |
 | Etotal =831.331    grad(E)=66.360     E(BOND)=280.580    E(ANGL)=385.846    |
 | E(IMPR)=74.687     E(VDW )=17.255     E(CDIH)=53.544     E(NOE )=19.418     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1624.124        E(kin)=770.446       temperature=960.858    |
 | Etotal =853.677    grad(E)=66.840     E(BOND)=265.501    E(ANGL)=424.287    |
 | E(IMPR)=82.593     E(VDW )=18.183     E(CDIH)=38.671     E(NOE )=24.442     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1601.115        E(kin)=750.455       temperature=935.926    |
 | Etotal =850.660    grad(E)=67.551     E(BOND)=285.446    E(ANGL)=403.011    |
 | E(IMPR)=83.045     E(VDW )=18.734     E(CDIH)=36.905     E(NOE )=23.520     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1599.107        E(kin)=764.834       temperature=953.858    |
 | Etotal =834.273    grad(E)=66.819     E(BOND)=290.694    E(ANGL)=401.409    |
 | E(IMPR)=63.104     E(VDW )=19.880     E(CDIH)=40.136     E(NOE )=19.050     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1566.678        E(kin)=803.610       temperature=1002.218   |
 | Etotal =763.067    grad(E)=64.213     E(BOND)=273.889    E(ANGL)=338.248    |
 | E(IMPR)=76.546     E(VDW )=20.614     E(CDIH)=38.914     E(NOE )=14.857     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1600.812        E(kin)=819.392       temperature=1021.901   |
 | Etotal =781.420    grad(E)=64.996     E(BOND)=258.356    E(ANGL)=366.188    |
 | E(IMPR)=86.943     E(VDW )=20.708     E(CDIH)=36.475     E(NOE )=12.749     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1607.793        E(kin)=797.553       temperature=994.664    |
 | Etotal =810.240    grad(E)=66.862     E(BOND)=305.578    E(ANGL)=344.618    |
 | E(IMPR)=77.049     E(VDW )=19.724     E(CDIH)=48.965     E(NOE )=14.306     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1578.779        E(kin)=791.264       temperature=986.821    |
 | Etotal =787.515    grad(E)=63.855     E(BOND)=255.831    E(ANGL)=368.300    |
 | E(IMPR)=79.609     E(VDW )=19.503     E(CDIH)=46.096     E(NOE )=18.176     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1589.867        E(kin)=848.129       temperature=1057.740   |
 | Etotal =741.737    grad(E)=61.521     E(BOND)=250.168    E(ANGL)=332.777    |
 | E(IMPR)=81.877     E(VDW )=18.075     E(CDIH)=39.879     E(NOE )=18.960     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1592.413        E(kin)=774.684       temperature=966.143    |
 | Etotal =817.729    grad(E)=63.744     E(BOND)=282.379    E(ANGL)=364.103    |
 | E(IMPR)=90.138     E(VDW )=17.688     E(CDIH)=40.091     E(NOE )=23.330     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1612.014        E(kin)=800.249       temperature=998.027    |
 | Etotal =811.765    grad(E)=67.397     E(BOND)=286.769    E(ANGL)=370.962    |
 | E(IMPR)=71.893     E(VDW )=19.769     E(CDIH)=47.047     E(NOE )=15.325     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1600.392        E(kin)=766.408       temperature=955.821    |
 | Etotal =833.984    grad(E)=65.695     E(BOND)=284.325    E(ANGL)=366.559    |
 | E(IMPR)=84.324     E(VDW )=22.484     E(CDIH)=56.972     E(NOE )=19.320     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1587.137        E(kin)=789.432       temperature=984.535    |
 | Etotal =797.705    grad(E)=65.049     E(BOND)=229.388    E(ANGL)=406.134    |
 | E(IMPR)=68.861     E(VDW )=25.570     E(CDIH)=55.656     E(NOE )=12.096     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1599.926        E(kin)=820.723       temperature=1023.560   |
 | Etotal =779.203    grad(E)=61.452     E(BOND)=241.629    E(ANGL)=360.856    |
 | E(IMPR)=87.967     E(VDW )=26.211     E(CDIH)=47.068     E(NOE )=15.472     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1607.878        E(kin)=847.176       temperature=1056.551   |
 | Etotal =760.702    grad(E)=62.445     E(BOND)=245.662    E(ANGL)=365.027    |
 | E(IMPR)=66.161     E(VDW )=24.182     E(CDIH)=46.804     E(NOE )=12.866     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1585.498        E(kin)=803.111       temperature=1001.596   |
 | Etotal =782.386    grad(E)=65.225     E(BOND)=237.174    E(ANGL)=386.095    |
 | E(IMPR)=59.314     E(VDW )=22.829     E(CDIH)=50.091     E(NOE )=26.882     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1614.095        E(kin)=777.169       temperature=969.242    |
 | Etotal =836.926    grad(E)=64.762     E(BOND)=259.204    E(ANGL)=415.293    |
 | E(IMPR)=77.693     E(VDW )=23.954     E(CDIH)=46.105     E(NOE )=14.677     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1634.062        E(kin)=798.927       temperature=996.378    |
 | Etotal =835.135    grad(E)=64.577     E(BOND)=270.899    E(ANGL)=371.415    |
 | E(IMPR)=86.139     E(VDW )=25.703     E(CDIH)=54.500     E(NOE )=26.479     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1617.161        E(kin)=792.013       temperature=987.755    |
 | Etotal =825.148    grad(E)=64.449     E(BOND)=258.316    E(ANGL)=388.965    |
 | E(IMPR)=78.014     E(VDW )=28.914     E(CDIH)=51.929     E(NOE )=19.009     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1618.235        E(kin)=789.276       temperature=984.342    |
 | Etotal =828.959    grad(E)=64.310     E(BOND)=269.430    E(ANGL)=348.882    |
 | E(IMPR)=119.722    E(VDW )=33.560     E(CDIH)=39.645     E(NOE )=17.720     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1626.308        E(kin)=788.546       temperature=983.431    |
 | Etotal =837.762    grad(E)=65.656     E(BOND)=268.389    E(ANGL)=382.492    |
 | E(IMPR)=84.156     E(VDW )=36.766     E(CDIH)=48.368     E(NOE )=17.592     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1626.168        E(kin)=796.561       temperature=993.427    |
 | Etotal =829.606    grad(E)=65.440     E(BOND)=259.284    E(ANGL)=373.276    |
 | E(IMPR)=91.963     E(VDW )=40.803     E(CDIH)=46.903     E(NOE )=17.376     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1639.187        E(kin)=845.314       temperature=1054.228   |
 | Etotal =793.873    grad(E)=63.246     E(BOND)=229.113    E(ANGL)=399.533    |
 | E(IMPR)=63.889     E(VDW )=42.326     E(CDIH)=40.868     E(NOE )=18.144     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1651.211        E(kin)=809.344       temperature=1009.369   |
 | Etotal =841.867    grad(E)=63.773     E(BOND)=236.153    E(ANGL)=400.618    |
 | E(IMPR)=88.341     E(VDW )=41.839     E(CDIH)=54.507     E(NOE )=20.409     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1659.239        E(kin)=793.481       temperature=989.585    |
 | Etotal =865.758    grad(E)=62.470     E(BOND)=262.737    E(ANGL)=391.513    |
 | E(IMPR)=84.744     E(VDW )=45.869     E(CDIH)=59.494     E(NOE )=21.402     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1639.815        E(kin)=820.762       temperature=1023.609   |
 | Etotal =819.053    grad(E)=63.067     E(BOND)=255.675    E(ANGL)=369.511    |
 | E(IMPR)=87.035     E(VDW )=40.255     E(CDIH)=48.839     E(NOE )=17.737     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1626.116        E(kin)=818.823       temperature=1021.190   |
 | Etotal =807.293    grad(E)=64.318     E(BOND)=276.389    E(ANGL)=370.471    |
 | E(IMPR)=70.443     E(VDW )=35.796     E(CDIH)=37.824     E(NOE )=16.369     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1635.190        E(kin)=770.081       temperature=960.402    |
 | Etotal =865.109    grad(E)=65.917     E(BOND)=240.823    E(ANGL)=427.839    |
 | E(IMPR)=88.803     E(VDW )=33.018     E(CDIH)=44.910     E(NOE )=29.716     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1644.936        E(kin)=818.656       temperature=1020.982   |
 | Etotal =826.280    grad(E)=67.871     E(BOND)=252.544    E(ANGL)=391.176    |
 | E(IMPR)=89.708     E(VDW )=32.056     E(CDIH)=42.930     E(NOE )=17.867     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1616.536        E(kin)=783.843       temperature=977.565    |
 | Etotal =832.693    grad(E)=66.362     E(BOND)=263.793    E(ANGL)=415.559    |
 | E(IMPR)=65.006     E(VDW )=29.703     E(CDIH)=41.203     E(NOE )=17.430     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1614.690        E(kin)=800.210       temperature=997.977    |
 | Etotal =814.480    grad(E)=64.047     E(BOND)=251.635    E(ANGL)=404.542    |
 | E(IMPR)=76.145     E(VDW )=26.541     E(CDIH)=37.921     E(NOE )=17.696     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1589.050        E(kin)=797.390       temperature=994.461    |
 | Etotal =791.660    grad(E)=66.460     E(BOND)=272.216    E(ANGL)=352.042    |
 | E(IMPR)=83.509     E(VDW )=24.813     E(CDIH)=44.306     E(NOE )=14.774     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1620.291        E(kin)=749.731       temperature=935.023    |
 | Etotal =870.560    grad(E)=70.727     E(BOND)=283.642    E(ANGL)=423.068    |
 | E(IMPR)=77.959     E(VDW )=22.451     E(CDIH)=43.083     E(NOE )=20.358     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1602.162        E(kin)=801.157       temperature=999.159    |
 | Etotal =801.004    grad(E)=66.977     E(BOND)=306.008    E(ANGL)=349.035    |
 | E(IMPR)=70.878     E(VDW )=23.750     E(CDIH)=39.710     E(NOE )=11.623     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1594.780        E(kin)=820.296       temperature=1023.027   |
 | Etotal =774.484    grad(E)=64.735     E(BOND)=262.316    E(ANGL)=339.168    |
 | E(IMPR)=81.515     E(VDW )=25.595     E(CDIH)=44.694     E(NOE )=21.196     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1633.305        E(kin)=771.581       temperature=962.273    |
 | Etotal =861.724    grad(E)=68.311     E(BOND)=262.541    E(ANGL)=418.108    |
 | E(IMPR)=82.814     E(VDW )=26.462     E(CDIH)=52.218     E(NOE )=19.583     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1625.909        E(kin)=790.091       temperature=985.358    |
 | Etotal =835.818    grad(E)=69.610     E(BOND)=283.396    E(ANGL)=365.201    |
 | E(IMPR)=86.743     E(VDW )=27.909     E(CDIH)=60.096     E(NOE )=12.473     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1625.263        E(kin)=783.895       temperature=977.631    |
 | Etotal =841.368    grad(E)=67.180     E(BOND)=256.746    E(ANGL)=397.389    |
 | E(IMPR)=81.463     E(VDW )=28.689     E(CDIH)=59.792     E(NOE )=17.289     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1636.627        E(kin)=802.161       temperature=1000.411   |
 | Etotal =834.466    grad(E)=65.953     E(BOND)=239.627    E(ANGL)=412.168    |
 | E(IMPR)=88.471     E(VDW )=30.172     E(CDIH)=46.565     E(NOE )=17.463     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1644.331        E(kin)=815.220       temperature=1016.698   |
 | Etotal =829.111    grad(E)=67.292     E(BOND)=282.047    E(ANGL)=379.268    |
 | E(IMPR)=73.389     E(VDW )=26.890     E(CDIH)=45.118     E(NOE )=22.399     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1621.692        E(kin)=808.809       temperature=1008.702   |
 | Etotal =812.882    grad(E)=65.899     E(BOND)=275.579    E(ANGL)=359.737    |
 | E(IMPR)=86.492     E(VDW )=23.053     E(CDIH)=54.723     E(NOE )=13.298     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1595.133        E(kin)=830.841       temperature=1036.179   |
 | Etotal =764.292    grad(E)=65.302     E(BOND)=284.765    E(ANGL)=332.069    |
 | E(IMPR)=68.878     E(VDW )=21.979     E(CDIH)=39.397     E(NOE )=17.204     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1591.268        E(kin)=756.031       temperature=942.880    |
 | Etotal =835.237    grad(E)=67.556     E(BOND)=275.357    E(ANGL)=395.572    |
 | E(IMPR)=88.464     E(VDW )=23.019     E(CDIH)=37.509     E(NOE )=15.316     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1617.437        E(kin)=768.147       temperature=957.991    |
 | Etotal =849.290    grad(E)=69.894     E(BOND)=302.246    E(ANGL)=387.876    |
 | E(IMPR)=76.812     E(VDW )=22.338     E(CDIH)=36.642     E(NOE )=23.376     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1611.093        E(kin)=815.683       temperature=1017.274   |
 | Etotal =795.411    grad(E)=66.195     E(BOND)=262.681    E(ANGL)=383.192    |
 | E(IMPR)=68.127     E(VDW )=24.810     E(CDIH)=34.503     E(NOE )=22.097     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1628.713        E(kin)=790.767       temperature=986.200    |
 | Etotal =837.947    grad(E)=65.355     E(BOND)=277.603    E(ANGL)=394.784    |
 | E(IMPR)=70.354     E(VDW )=24.105     E(CDIH)=52.962     E(NOE )=18.139     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1682.376        E(kin)=822.805       temperature=1026.157   |
 | Etotal =859.571    grad(E)=72.173     E(BOND)=283.314    E(ANGL)=417.414    |
 | E(IMPR)=60.066     E(VDW )=23.082     E(CDIH)=55.079     E(NOE )=20.615     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1634.112        E(kin)=809.946       temperature=1010.120   |
 | Etotal =824.165    grad(E)=67.111     E(BOND)=297.984    E(ANGL)=389.511    |
 | E(IMPR)=70.395     E(VDW )=21.069     E(CDIH)=32.496     E(NOE )=12.711     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1595.360        E(kin)=779.536       temperature=972.195    |
 | Etotal =815.823    grad(E)=69.025     E(BOND)=254.696    E(ANGL)=384.092    |
 | E(IMPR)=97.143     E(VDW )=18.418     E(CDIH)=46.610     E(NOE )=14.864     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1598.712        E(kin)=809.215       temperature=1009.208   |
 | Etotal =789.497    grad(E)=66.737     E(BOND)=265.960    E(ANGL)=371.276    |
 | E(IMPR)=74.806     E(VDW )=18.249     E(CDIH)=54.391     E(NOE )=4.815      |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1614.000        E(kin)=804.246       temperature=1003.011   |
 | Etotal =809.754    grad(E)=66.819     E(BOND)=271.206    E(ANGL)=370.579    |
 | E(IMPR)=79.194     E(VDW )=18.990     E(CDIH)=48.102     E(NOE )=21.684     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1638.273        E(kin)=817.137       temperature=1019.088   |
 | Etotal =821.136    grad(E)=65.680     E(BOND)=250.105    E(ANGL)=415.179    |
 | E(IMPR)=61.960     E(VDW )=19.077     E(CDIH)=52.929     E(NOE )=21.886     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1624.268        E(kin)=818.563       temperature=1020.867   |
 | Etotal =805.705    grad(E)=66.434     E(BOND)=265.607    E(ANGL)=392.288    |
 | E(IMPR)=69.468     E(VDW )=18.005     E(CDIH)=52.193     E(NOE )=8.143      |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1586.311        E(kin)=795.976       temperature=992.698    |
 | Etotal =790.334    grad(E)=67.327     E(BOND)=247.971    E(ANGL)=389.987    |
 | E(IMPR)=67.942     E(VDW )=18.989     E(CDIH)=52.934     E(NOE )=12.510     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1592.552        E(kin)=782.808       temperature=976.275    |
 | Etotal =809.744    grad(E)=65.812     E(BOND)=313.182    E(ANGL)=348.116    |
 | E(IMPR)=68.834     E(VDW )=20.385     E(CDIH)=45.658     E(NOE )=13.569     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1584.004        E(kin)=833.587       temperature=1039.604   |
 | Etotal =750.417    grad(E)=64.667     E(BOND)=282.586    E(ANGL)=319.825    |
 | E(IMPR)=58.272     E(VDW )=20.930     E(CDIH)=50.414     E(NOE )=18.389     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1596.652        E(kin)=791.174       temperature=986.708    |
 | Etotal =805.478    grad(E)=64.088     E(BOND)=256.190    E(ANGL)=384.855    |
 | E(IMPR)=88.285     E(VDW )=21.832     E(CDIH)=41.641     E(NOE )=12.676     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1591.523        E(kin)=814.924       temperature=1016.329   |
 | Etotal =776.599    grad(E)=65.809     E(BOND)=246.308    E(ANGL)=384.083    |
 | E(IMPR)=67.548     E(VDW )=22.529     E(CDIH)=42.312     E(NOE )=13.818     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1610.482        E(kin)=805.029       temperature=1003.988   |
 | Etotal =805.453    grad(E)=67.449     E(BOND)=249.497    E(ANGL)=383.221    |
 | E(IMPR)=76.457     E(VDW )=23.226     E(CDIH)=49.595     E(NOE )=23.456     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1596.234        E(kin)=797.919       temperature=995.121    |
 | Etotal =798.314    grad(E)=68.649     E(BOND)=293.489    E(ANGL)=339.073    |
 | E(IMPR)=84.603     E(VDW )=21.990     E(CDIH)=32.135     E(NOE )=27.023     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1613.484        E(kin)=795.872       temperature=992.568    |
 | Etotal =817.612    grad(E)=69.161     E(BOND)=300.762    E(ANGL)=352.038    |
 | E(IMPR)=75.502     E(VDW )=22.192     E(CDIH)=41.867     E(NOE )=25.250     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1616.755        E(kin)=781.313       temperature=974.411    |
 | Etotal =835.442    grad(E)=68.497     E(BOND)=267.660    E(ANGL)=413.555    |
 | E(IMPR)=66.824     E(VDW )=21.854     E(CDIH)=45.615     E(NOE )=19.933     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1610.566        E(kin)=807.494       temperature=1007.062   |
 | Etotal =803.072    grad(E)=67.591     E(BOND)=280.534    E(ANGL)=367.513    |
 | E(IMPR)=74.725     E(VDW )=19.582     E(CDIH)=49.314     E(NOE )=11.404     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1569.385        E(kin)=819.080       temperature=1021.512   |
 | Etotal =750.304    grad(E)=67.545     E(BOND)=266.666    E(ANGL)=359.608    |
 | E(IMPR)=52.690     E(VDW )=18.973     E(CDIH)=42.788     E(NOE )=9.580      |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1571.551        E(kin)=797.552       temperature=994.663    |
 | Etotal =773.999    grad(E)=66.391     E(BOND)=259.964    E(ANGL)=376.960    |
 | E(IMPR)=67.224     E(VDW )=17.726     E(CDIH)=36.581     E(NOE )=15.544     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1633.750        E(kin)=822.316       temperature=1025.548   |
 | Etotal =811.433    grad(E)=68.882     E(BOND)=266.484    E(ANGL)=374.063    |
 | E(IMPR)=107.922    E(VDW )=18.206     E(CDIH)=31.842     E(NOE )=12.916     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1614.023        E(kin)=774.085       temperature=965.396    |
 | Etotal =839.938    grad(E)=68.031     E(BOND)=253.976    E(ANGL)=429.793    |
 | E(IMPR)=88.729     E(VDW )=19.129     E(CDIH)=42.298     E(NOE )=6.012      |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1564.777        E(kin)=750.566       temperature=936.065    |
 | Etotal =814.210    grad(E)=67.668     E(BOND)=305.706    E(ANGL)=345.817    |
 | E(IMPR)=88.803     E(VDW )=19.965     E(CDIH)=34.637     E(NOE )=19.282     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1607.529        E(kin)=834.835       temperature=1041.160   |
 | Etotal =772.694    grad(E)=66.668     E(BOND)=270.662    E(ANGL)=355.960    |
 | E(IMPR)=60.538     E(VDW )=20.345     E(CDIH)=35.619     E(NOE )=29.571     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1583.430        E(kin)=790.579       temperature=985.967    |
 | Etotal =792.851    grad(E)=69.945     E(BOND)=273.862    E(ANGL)=373.996    |
 | E(IMPR)=76.283     E(VDW )=20.068     E(CDIH)=33.697     E(NOE )=14.945     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1601.394        E(kin)=769.741       temperature=959.979    |
 | Etotal =831.653    grad(E)=70.349     E(BOND)=300.530    E(ANGL)=387.569    |
 | E(IMPR)=77.772     E(VDW )=18.573     E(CDIH)=32.845     E(NOE )=14.364     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1574.697        E(kin)=800.500       temperature=998.339    |
 | Etotal =774.197    grad(E)=65.892     E(BOND)=253.542    E(ANGL)=373.587    |
 | E(IMPR)=75.242     E(VDW )=18.241     E(CDIH)=38.887     E(NOE )=14.697     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1585.585        E(kin)=825.343       temperature=1029.323   |
 | Etotal =760.242    grad(E)=66.677     E(BOND)=252.281    E(ANGL)=373.446    |
 | E(IMPR)=55.543     E(VDW )=16.785     E(CDIH)=45.602     E(NOE )=16.585     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1595.565        E(kin)=751.123       temperature=936.759    |
 | Etotal =844.442    grad(E)=69.094     E(BOND)=308.870    E(ANGL)=402.820    |
 | E(IMPR)=63.651     E(VDW )=17.729     E(CDIH)=37.955     E(NOE )=13.417     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1601.648        E(kin)=818.465       temperature=1020.744   |
 | Etotal =783.184    grad(E)=64.422     E(BOND)=280.819    E(ANGL)=351.427    |
 | E(IMPR)=81.342     E(VDW )=17.727     E(CDIH)=41.838     E(NOE )=10.030     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1583.433        E(kin)=826.583       temperature=1030.869   |
 | Etotal =756.849    grad(E)=69.045     E(BOND)=285.941    E(ANGL)=337.861    |
 | E(IMPR)=70.107     E(VDW )=18.693     E(CDIH)=29.543     E(NOE )=14.705     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1595.810        E(kin)=831.577       temperature=1037.096   |
 | Etotal =764.233    grad(E)=66.224     E(BOND)=250.683    E(ANGL)=371.491    |
 | E(IMPR)=82.042     E(VDW )=20.303     E(CDIH)=21.885     E(NOE )=17.828     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1591.628        E(kin)=803.042       temperature=1001.510   |
 | Etotal =788.586    grad(E)=67.808     E(BOND)=273.279    E(ANGL)=364.583    |
 | E(IMPR)=81.709     E(VDW )=21.159     E(CDIH)=26.338     E(NOE )=21.517     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1582.480        E(kin)=780.058       temperature=972.845    |
 | Etotal =802.422    grad(E)=67.563     E(BOND)=297.003    E(ANGL)=380.363    |
 | E(IMPR)=64.949     E(VDW )=23.062     E(CDIH)=24.894     E(NOE )=12.153     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1616.363        E(kin)=781.105       temperature=974.151    |
 | Etotal =835.258    grad(E)=68.182     E(BOND)=275.712    E(ANGL)=380.822    |
 | E(IMPR)=101.527    E(VDW )=23.510     E(CDIH)=29.446     E(NOE )=24.240     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1592.414        E(kin)=815.827       temperature=1017.454   |
 | Etotal =776.587    grad(E)=63.036     E(BOND)=263.573    E(ANGL)=368.553    |
 | E(IMPR)=66.075     E(VDW )=22.079     E(CDIH)=35.325     E(NOE )=20.980     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1598.042        E(kin)=818.598       temperature=1020.911   |
 | Etotal =779.444    grad(E)=67.921     E(BOND)=268.393    E(ANGL)=361.778    |
 | E(IMPR)=76.578     E(VDW )=20.192     E(CDIH)=33.283     E(NOE )=19.219     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1585.484        E(kin)=831.637       temperature=1037.171   |
 | Etotal =753.847    grad(E)=66.888     E(BOND)=286.252    E(ANGL)=298.282    |
 | E(IMPR)=106.729    E(VDW )=18.984     E(CDIH)=26.593     E(NOE )=17.006     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1605.713        E(kin)=844.036       temperature=1052.635   |
 | Etotal =761.677    grad(E)=67.573     E(BOND)=283.777    E(ANGL)=323.715    |
 | E(IMPR)=84.496     E(VDW )=19.430     E(CDIH)=35.519     E(NOE )=14.741     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1608.323        E(kin)=780.933       temperature=973.936    |
 | Etotal =827.391    grad(E)=71.551     E(BOND)=324.609    E(ANGL)=354.931    |
 | E(IMPR)=74.502     E(VDW )=20.895     E(CDIH)=39.621     E(NOE )=12.833     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1638.704        E(kin)=768.655       temperature=958.624    |
 | Etotal =870.049    grad(E)=73.226     E(BOND)=311.275    E(ANGL)=398.748    |
 | E(IMPR)=83.161     E(VDW )=20.847     E(CDIH)=32.617     E(NOE )=23.401     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1627.784        E(kin)=797.933       temperature=995.138    |
 | Etotal =829.850    grad(E)=68.673     E(BOND)=272.736    E(ANGL)=393.718    |
 | E(IMPR)=83.497     E(VDW )=20.613     E(CDIH)=30.149     E(NOE )=29.137     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1583.814        E(kin)=833.245       temperature=1039.178   |
 | Etotal =750.569    grad(E)=67.095     E(BOND)=273.754    E(ANGL)=329.968    |
 | E(IMPR)=82.432     E(VDW )=19.358     E(CDIH)=28.295     E(NOE )=16.763     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1591.125        E(kin)=815.112       temperature=1016.563   |
 | Etotal =776.012    grad(E)=68.996     E(BOND)=287.295    E(ANGL)=344.674    |
 | E(IMPR)=76.063     E(VDW )=19.105     E(CDIH)=27.899     E(NOE )=20.976     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1599.917        E(kin)=755.121       temperature=941.745    |
 | Etotal =844.795    grad(E)=71.458     E(BOND)=321.869    E(ANGL)=384.734    |
 | E(IMPR)=72.088     E(VDW )=18.292     E(CDIH)=33.789     E(NOE )=14.023     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1594.919        E(kin)=799.577       temperature=997.189    |
 | Etotal =795.342    grad(E)=69.551     E(BOND)=281.254    E(ANGL)=367.534    |
 | E(IMPR)=76.703     E(VDW )=18.908     E(CDIH)=37.978     E(NOE )=12.966     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1624.076        E(kin)=824.209       temperature=1027.908   |
 | Etotal =799.867    grad(E)=67.280     E(BOND)=291.744    E(ANGL)=349.182    |
 | E(IMPR)=66.532     E(VDW )=18.178     E(CDIH)=41.893     E(NOE )=32.338     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1588.284        E(kin)=759.696       temperature=947.451    |
 | Etotal =828.588    grad(E)=68.691     E(BOND)=296.465    E(ANGL)=412.668    |
 | E(IMPR)=65.481     E(VDW )=16.408     E(CDIH)=21.966     E(NOE )=15.601     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1603.594        E(kin)=860.106       temperature=1072.677   |
 | Etotal =743.488    grad(E)=66.346     E(BOND)=254.303    E(ANGL)=351.563    |
 | E(IMPR)=80.408     E(VDW )=16.124     E(CDIH)=24.939     E(NOE )=16.151     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1583.791        E(kin)=797.011       temperature=993.988    |
 | Etotal =786.781    grad(E)=66.861     E(BOND)=286.412    E(ANGL)=360.179    |
 | E(IMPR)=69.698     E(VDW )=16.267     E(CDIH)=27.852     E(NOE )=26.373     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1599.079        E(kin)=745.174       temperature=929.339    |
 | Etotal =853.906    grad(E)=71.039     E(BOND)=303.608    E(ANGL)=414.917    |
 | E(IMPR)=66.995     E(VDW )=17.118     E(CDIH)=34.370     E(NOE )=16.898     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1583.341        E(kin)=835.304       temperature=1041.745   |
 | Etotal =748.037    grad(E)=67.535     E(BOND)=273.101    E(ANGL)=357.874    |
 | E(IMPR)=49.144     E(VDW )=16.429     E(CDIH)=37.882     E(NOE )=13.607     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1585.259        E(kin)=846.407       temperature=1055.592   |
 | Etotal =738.852    grad(E)=63.797     E(BOND)=265.448    E(ANGL)=340.630    |
 | E(IMPR)=74.851     E(VDW )=16.244     E(CDIH)=29.306     E(NOE )=12.373     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1563.772        E(kin)=793.221       temperature=989.261    |
 | Etotal =770.551    grad(E)=67.073     E(BOND)=296.691    E(ANGL)=353.372    |
 | E(IMPR)=63.094     E(VDW )=16.043     E(CDIH)=23.119     E(NOE )=18.232     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1596.074        E(kin)=843.319       temperature=1051.741   |
 | Etotal =752.755    grad(E)=65.772     E(BOND)=244.045    E(ANGL)=366.810    |
 | E(IMPR)=71.532     E(VDW )=15.507     E(CDIH)=30.082     E(NOE )=24.779     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1593.053        E(kin)=816.026       temperature=1017.703   |
 | Etotal =777.027    grad(E)=65.824     E(BOND)=287.248    E(ANGL)=348.961    |
 | E(IMPR)=82.200     E(VDW )=15.426     E(CDIH)=28.041     E(NOE )=15.152     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1593.997        E(kin)=800.300       temperature=998.090    |
 | Etotal =793.697    grad(E)=67.402     E(BOND)=274.155    E(ANGL)=367.778    |
 | E(IMPR)=84.001     E(VDW )=16.278     E(CDIH)=27.245     E(NOE )=24.240     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1600.659        E(kin)=809.314       temperature=1009.332   |
 | Etotal =791.345    grad(E)=66.026     E(BOND)=258.091    E(ANGL)=401.632    |
 | E(IMPR)=68.671     E(VDW )=16.391     E(CDIH)=28.307     E(NOE )=18.252     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1617.099        E(kin)=790.797       temperature=986.238    |
 | Etotal =826.302    grad(E)=67.317     E(BOND)=261.102    E(ANGL)=430.699    |
 | E(IMPR)=75.427     E(VDW )=16.057     E(CDIH)=30.953     E(NOE )=12.063     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1591.903        E(kin)=807.423       temperature=1006.973   |
 | Etotal =784.481    grad(E)=67.008     E(BOND)=263.089    E(ANGL)=356.144    |
 | E(IMPR)=80.773     E(VDW )=17.822     E(CDIH)=40.418     E(NOE )=26.235     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1639.961        E(kin)=809.235       temperature=1009.233   |
 | Etotal =830.726    grad(E)=68.607     E(BOND)=300.091    E(ANGL)=358.012    |
 | E(IMPR)=83.387     E(VDW )=16.913     E(CDIH)=44.455     E(NOE )=27.867     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1612.636        E(kin)=794.186       temperature=990.465    |
 | Etotal =818.450    grad(E)=66.959     E(BOND)=277.983    E(ANGL)=378.328    |
 | E(IMPR)=83.940     E(VDW )=18.371     E(CDIH)=46.355     E(NOE )=13.474     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1591.311        E(kin)=769.552       temperature=959.742    |
 | Etotal =821.759    grad(E)=68.095     E(BOND)=282.812    E(ANGL)=403.992    |
 | E(IMPR)=65.918     E(VDW )=16.740     E(CDIH)=42.097     E(NOE )=10.200     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1592.994        E(kin)=822.226       temperature=1025.435   |
 | Etotal =770.768    grad(E)=63.430     E(BOND)=253.842    E(ANGL)=364.698    |
 | E(IMPR)=80.607     E(VDW )=15.294     E(CDIH)=36.541     E(NOE )=19.785     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1618.272        E(kin)=815.308       temperature=1016.808   |
 | Etotal =802.963    grad(E)=69.545     E(BOND)=299.548    E(ANGL)=339.298    |
 | E(IMPR)=96.016     E(VDW )=15.067     E(CDIH)=35.441     E(NOE )=17.594     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1609.174        E(kin)=790.247       temperature=985.552    |
 | Etotal =818.928    grad(E)=67.123     E(BOND)=286.156    E(ANGL)=397.522    |
 | E(IMPR)=79.046     E(VDW )=16.288     E(CDIH)=29.236     E(NOE )=10.680     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1617.167        E(kin)=831.728       temperature=1037.285   |
 | Etotal =785.439    grad(E)=65.006     E(BOND)=239.593    E(ANGL)=403.438    |
 | E(IMPR)=69.424     E(VDW )=17.483     E(CDIH)=37.372     E(NOE )=18.130     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1618.684        E(kin)=793.841       temperature=990.034    |
 | Etotal =824.843    grad(E)=70.988     E(BOND)=304.675    E(ANGL)=362.187    |
 | E(IMPR)=89.059     E(VDW )=18.480     E(CDIH)=33.880     E(NOE )=16.562     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2752.693        E(kin)=816.616       temperature=1018.438   |
 | Etotal =1936.077   grad(E)=152.578    E(BOND)=268.564    E(ANGL)=916.716    |
 | E(IMPR)=679.215    E(VDW )=18.448     E(CDIH)=31.476     E(NOE )=21.658     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1837.354        E(kin)=798.475       temperature=995.814    |
 | Etotal =1038.879   grad(E)=104.969    E(BOND)=314.091    E(ANGL)=486.735    |
 | E(IMPR)=153.356    E(VDW )=18.137     E(CDIH)=40.151     E(NOE )=26.408     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1753.190        E(kin)=829.559       temperature=1034.580   |
 | Etotal =923.631    grad(E)=96.957     E(BOND)=281.929    E(ANGL)=415.153    |
 | E(IMPR)=144.724    E(VDW )=16.780     E(CDIH)=37.200     E(NOE )=27.844     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1723.762        E(kin)=848.353       temperature=1058.019   |
 | Etotal =875.409    grad(E)=96.958     E(BOND)=286.459    E(ANGL)=379.405    |
 | E(IMPR)=138.747    E(VDW )=16.569     E(CDIH)=35.579     E(NOE )=18.652     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1697.584        E(kin)=841.811       temperature=1049.861   |
 | Etotal =855.772    grad(E)=97.327     E(BOND)=280.639    E(ANGL)=384.915    |
 | E(IMPR)=124.462    E(VDW )=16.097     E(CDIH)=33.282     E(NOE )=16.378     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1714.465        E(kin)=838.585       temperature=1045.836   |
 | Etotal =875.881    grad(E)=96.702     E(BOND)=267.575    E(ANGL)=416.426    |
 | E(IMPR)=131.855    E(VDW )=16.006     E(CDIH)=29.916     E(NOE )=14.104     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1723.431        E(kin)=817.798       temperature=1019.912   |
 | Etotal =905.633    grad(E)=97.109     E(BOND)=332.528    E(ANGL)=380.972    |
 | E(IMPR)=123.584    E(VDW )=16.855     E(CDIH)=30.061     E(NOE )=21.633     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1711.533        E(kin)=814.819       temperature=1016.197   |
 | Etotal =896.714    grad(E)=95.407     E(BOND)=279.685    E(ANGL)=423.943    |
 | E(IMPR)=128.033    E(VDW )=15.657     E(CDIH)=27.412     E(NOE )=21.984     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1730.311        E(kin)=761.536       temperature=949.745    |
 | Etotal =968.776    grad(E)=99.777     E(BOND)=341.679    E(ANGL)=402.376    |
 | E(IMPR)=166.428    E(VDW )=15.944     E(CDIH)=22.598     E(NOE )=19.750     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1720.183        E(kin)=792.138       temperature=987.910    |
 | Etotal =928.045    grad(E)=104.626    E(BOND)=284.295    E(ANGL)=421.639    |
 | E(IMPR)=166.202    E(VDW )=14.310     E(CDIH)=24.199     E(NOE )=17.400     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1705.315        E(kin)=822.676       temperature=1025.997   |
 | Etotal =882.639    grad(E)=95.783     E(BOND)=261.171    E(ANGL)=407.368    |
 | E(IMPR)=147.387    E(VDW )=15.131     E(CDIH)=38.588     E(NOE )=12.993     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1704.236        E(kin)=837.394       temperature=1044.351   |
 | Etotal =866.842    grad(E)=94.889     E(BOND)=264.103    E(ANGL)=410.939    |
 | E(IMPR)=128.623    E(VDW )=14.281     E(CDIH)=32.259     E(NOE )=16.639     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1684.008        E(kin)=816.878       temperature=1018.765   |
 | Etotal =867.130    grad(E)=98.589     E(BOND)=249.017    E(ANGL)=431.487    |
 | E(IMPR)=120.389    E(VDW )=12.722     E(CDIH)=25.243     E(NOE )=28.273     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1702.725        E(kin)=807.404       temperature=1006.949   |
 | Etotal =895.321    grad(E)=95.168     E(BOND)=288.215    E(ANGL)=452.421    |
 | E(IMPR)=89.440     E(VDW )=12.560     E(CDIH)=31.121     E(NOE )=21.564     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1726.362        E(kin)=810.455       temperature=1010.755   |
 | Etotal =915.906    grad(E)=96.068     E(BOND)=292.661    E(ANGL)=439.231    |
 | E(IMPR)=122.597    E(VDW )=12.186     E(CDIH)=34.026     E(NOE )=15.206     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1712.250        E(kin)=761.109       temperature=949.213    |
 | Etotal =951.141    grad(E)=100.230    E(BOND)=299.226    E(ANGL)=417.654    |
 | E(IMPR)=147.561    E(VDW )=14.036     E(CDIH)=40.228     E(NOE )=32.437     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1743.151        E(kin)=790.937       temperature=986.413    |
 | Etotal =952.214    grad(E)=96.651     E(BOND)=291.319    E(ANGL)=477.237    |
 | E(IMPR)=122.697    E(VDW )=13.859     E(CDIH)=34.808     E(NOE )=12.293     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1702.771        E(kin)=835.178       temperature=1041.587   |
 | Etotal =867.593    grad(E)=96.782     E(BOND)=294.272    E(ANGL)=417.971    |
 | E(IMPR)=93.718     E(VDW )=14.276     E(CDIH)=31.147     E(NOE )=16.207     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1664.886        E(kin)=805.162       temperature=1004.154   |
 | Etotal =859.724    grad(E)=90.554     E(BOND)=277.658    E(ANGL)=411.981    |
 | E(IMPR)=95.164     E(VDW )=13.073     E(CDIH)=34.679     E(NOE )=27.169     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1703.354        E(kin)=788.505       temperature=983.380    |
 | Etotal =914.849    grad(E)=96.840     E(BOND)=320.940    E(ANGL)=410.156    |
 | E(IMPR)=116.451    E(VDW )=12.919     E(CDIH)=27.085     E(NOE )=27.298     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1691.056        E(kin)=843.867       temperature=1052.425   |
 | Etotal =847.189    grad(E)=91.972     E(BOND)=261.255    E(ANGL)=413.387    |
 | E(IMPR)=113.219    E(VDW )=12.580     E(CDIH)=29.466     E(NOE )=17.282     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1714.462        E(kin)=835.809       temperature=1042.375   |
 | Etotal =878.653    grad(E)=95.644     E(BOND)=321.807    E(ANGL)=367.777    |
 | E(IMPR)=128.131    E(VDW )=13.296     E(CDIH)=34.850     E(NOE )=12.793     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1687.504        E(kin)=768.583       temperature=958.534    |
 | Etotal =918.921    grad(E)=96.143     E(BOND)=293.666    E(ANGL)=432.861    |
 | E(IMPR)=119.488    E(VDW )=13.781     E(CDIH)=36.205     E(NOE )=22.920     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1694.718        E(kin)=798.162       temperature=995.424    |
 | Etotal =896.556    grad(E)=94.814     E(BOND)=316.230    E(ANGL)=406.211    |
 | E(IMPR)=109.558    E(VDW )=15.060     E(CDIH)=32.390     E(NOE )=17.107     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1689.715        E(kin)=793.650       temperature=989.796    |
 | Etotal =896.065    grad(E)=96.371     E(BOND)=276.229    E(ANGL)=430.681    |
 | E(IMPR)=123.035    E(VDW )=16.083     E(CDIH)=33.113     E(NOE )=16.924     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1674.521        E(kin)=774.234       temperature=965.582    |
 | Etotal =900.287    grad(E)=92.740     E(BOND)=274.482    E(ANGL)=438.872    |
 | E(IMPR)=115.950    E(VDW )=17.894     E(CDIH)=39.223     E(NOE )=13.867     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1711.382        E(kin)=842.789       temperature=1051.080   |
 | Etotal =868.593    grad(E)=95.517     E(BOND)=275.975    E(ANGL)=398.033    |
 | E(IMPR)=122.378    E(VDW )=19.061     E(CDIH)=31.960     E(NOE )=21.187     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1712.954        E(kin)=815.311       temperature=1016.811   |
 | Etotal =897.642    grad(E)=93.042     E(BOND)=270.227    E(ANGL)=441.990    |
 | E(IMPR)=110.776    E(VDW )=18.153     E(CDIH)=35.564     E(NOE )=20.933     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1719.965        E(kin)=804.492       temperature=1003.318   |
 | Etotal =915.473    grad(E)=95.204     E(BOND)=314.998    E(ANGL)=435.871    |
 | E(IMPR)=83.798     E(VDW )=16.727     E(CDIH)=45.389     E(NOE )=18.691     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1760.056        E(kin)=804.643       temperature=1003.506   |
 | Etotal =955.414    grad(E)=99.031     E(BOND)=303.578    E(ANGL)=431.099    |
 | E(IMPR)=130.101    E(VDW )=16.343     E(CDIH)=58.429     E(NOE )=15.864     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1740.189        E(kin)=785.942       temperature=980.183    |
 | Etotal =954.248    grad(E)=98.043     E(BOND)=351.343    E(ANGL)=394.964    |
 | E(IMPR)=118.806    E(VDW )=15.226     E(CDIH)=50.400     E(NOE )=23.508     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1724.390        E(kin)=829.523       temperature=1034.535   |
 | Etotal =894.867    grad(E)=95.654     E(BOND)=273.540    E(ANGL)=419.487    |
 | E(IMPR)=126.256    E(VDW )=14.340     E(CDIH)=41.072     E(NOE )=20.171     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1694.747        E(kin)=776.978       temperature=969.004    |
 | Etotal =917.769    grad(E)=100.166    E(BOND)=321.474    E(ANGL)=412.414    |
 | E(IMPR)=109.988    E(VDW )=14.154     E(CDIH)=33.310     E(NOE )=26.430     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1694.287        E(kin)=805.860       temperature=1005.024   |
 | Etotal =888.427    grad(E)=92.986     E(BOND)=281.120    E(ANGL)=416.774    |
 | E(IMPR)=116.663    E(VDW )=14.904     E(CDIH)=47.746     E(NOE )=11.220     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1702.909        E(kin)=829.708       temperature=1034.766   |
 | Etotal =873.201    grad(E)=96.458     E(BOND)=316.087    E(ANGL)=387.637    |
 | E(IMPR)=99.031     E(VDW )=15.402     E(CDIH)=39.464     E(NOE )=15.581     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1671.299        E(kin)=835.623       temperature=1042.142   |
 | Etotal =835.676    grad(E)=96.797     E(BOND)=271.790    E(ANGL)=406.722    |
 | E(IMPR)=94.427     E(VDW )=14.909     E(CDIH)=31.363     E(NOE )=16.464     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1682.166        E(kin)=773.306       temperature=964.425    |
 | Etotal =908.859    grad(E)=97.361     E(BOND)=289.021    E(ANGL)=420.312    |
 | E(IMPR)=129.646    E(VDW )=15.717     E(CDIH)=30.462     E(NOE )=23.702     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1716.015        E(kin)=793.135       temperature=989.155    |
 | Etotal =922.879    grad(E)=98.627     E(BOND)=253.890    E(ANGL)=485.389    |
 | E(IMPR)=116.363    E(VDW )=17.159     E(CDIH)=28.881     E(NOE )=21.197     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1738.535        E(kin)=820.661       temperature=1023.483   |
 | Etotal =917.874    grad(E)=101.238    E(BOND)=295.333    E(ANGL)=433.118    |
 | E(IMPR)=120.779    E(VDW )=18.311     E(CDIH)=32.581     E(NOE )=17.753     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1708.993        E(kin)=863.741       temperature=1077.210   |
 | Etotal =845.252    grad(E)=94.671     E(BOND)=296.827    E(ANGL)=362.636    |
 | E(IMPR)=116.409    E(VDW )=18.838     E(CDIH)=32.169     E(NOE )=18.373     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1719.445        E(kin)=758.744       temperature=946.264    |
 | Etotal =960.701    grad(E)=99.823     E(BOND)=283.618    E(ANGL)=486.516    |
 | E(IMPR)=121.046    E(VDW )=17.560     E(CDIH)=36.812     E(NOE )=15.148     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1715.748        E(kin)=809.337       temperature=1009.361   |
 | Etotal =906.410    grad(E)=96.356     E(BOND)=319.388    E(ANGL)=388.007    |
 | E(IMPR)=119.610    E(VDW )=17.056     E(CDIH)=45.413     E(NOE )=16.935     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1696.260        E(kin)=812.363       temperature=1013.135   |
 | Etotal =883.896    grad(E)=95.177     E(BOND)=307.893    E(ANGL)=401.382    |
 | E(IMPR)=108.184    E(VDW )=16.633     E(CDIH)=39.492     E(NOE )=10.313     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1721.454        E(kin)=786.732       temperature=981.168    |
 | Etotal =934.723    grad(E)=102.171    E(BOND)=328.390    E(ANGL)=418.452    |
 | E(IMPR)=117.721    E(VDW )=17.246     E(CDIH)=42.170     E(NOE )=10.744     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1710.364        E(kin)=828.269       temperature=1032.971   |
 | Etotal =882.095    grad(E)=95.242     E(BOND)=306.411    E(ANGL)=391.831    |
 | E(IMPR)=101.592    E(VDW )=17.223     E(CDIH)=50.023     E(NOE )=15.015     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1744.739        E(kin)=778.186       temperature=970.511    |
 | Etotal =966.553    grad(E)=97.463     E(BOND)=318.878    E(ANGL)=456.136    |
 | E(IMPR)=103.654    E(VDW )=17.009     E(CDIH)=50.617     E(NOE )=20.259     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1732.652        E(kin)=799.541       temperature=997.143    |
 | Etotal =933.111    grad(E)=98.067     E(BOND)=323.019    E(ANGL)=410.430    |
 | E(IMPR)=104.823    E(VDW )=16.788     E(CDIH)=42.052     E(NOE )=35.999     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1708.345        E(kin)=788.311       temperature=983.138    |
 | Etotal =920.034    grad(E)=95.390     E(BOND)=292.628    E(ANGL)=452.185    |
 | E(IMPR)=102.728    E(VDW )=17.817     E(CDIH)=41.629     E(NOE )=13.047     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1720.085        E(kin)=809.632       temperature=1009.728   |
 | Etotal =910.453    grad(E)=94.142     E(BOND)=293.605    E(ANGL)=461.222    |
 | E(IMPR)=88.517     E(VDW )=18.624     E(CDIH)=34.058     E(NOE )=14.427     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1728.484        E(kin)=795.057       temperature=991.551    |
 | Etotal =933.427    grad(E)=97.473     E(BOND)=313.016    E(ANGL)=468.178    |
 | E(IMPR)=79.982     E(VDW )=20.103     E(CDIH)=30.084     E(NOE )=22.064     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1691.710        E(kin)=798.610       temperature=995.983    |
 | Etotal =893.099    grad(E)=97.172     E(BOND)=299.541    E(ANGL)=430.994    |
 | E(IMPR)=91.845     E(VDW )=19.451     E(CDIH)=31.310     E(NOE )=19.959     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1722.288        E(kin)=800.791       temperature=998.702    |
 | Etotal =921.497    grad(E)=97.580     E(BOND)=286.913    E(ANGL)=455.941    |
 | E(IMPR)=104.631    E(VDW )=17.587     E(CDIH)=38.193     E(NOE )=18.232     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1698.222        E(kin)=797.087       temperature=994.082    |
 | Etotal =901.135    grad(E)=97.888     E(BOND)=302.945    E(ANGL)=405.795    |
 | E(IMPR)=114.125    E(VDW )=18.144     E(CDIH)=32.532     E(NOE )=27.594     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1690.307        E(kin)=855.350       temperature=1066.745   |
 | Etotal =834.958    grad(E)=93.707     E(BOND)=243.703    E(ANGL)=428.257    |
 | E(IMPR)=111.057    E(VDW )=16.642     E(CDIH)=15.671     E(NOE )=19.628     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1676.945        E(kin)=776.261       temperature=968.109    |
 | Etotal =900.684    grad(E)=99.145     E(BOND)=293.395    E(ANGL)=425.975    |
 | E(IMPR)=120.732    E(VDW )=17.238     E(CDIH)=22.505     E(NOE )=20.840     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1728.630        E(kin)=785.110       temperature=979.146    |
 | Etotal =943.521    grad(E)=103.961    E(BOND)=323.291    E(ANGL)=421.422    |
 | E(IMPR)=133.920    E(VDW )=18.057     E(CDIH)=28.241     E(NOE )=18.590     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1719.350        E(kin)=831.686       temperature=1037.233   |
 | Etotal =887.664    grad(E)=99.818     E(BOND)=271.750    E(ANGL)=437.630    |
 | E(IMPR)=120.571    E(VDW )=18.203     E(CDIH)=22.052     E(NOE )=17.458     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1695.320        E(kin)=848.274       temperature=1057.920   |
 | Etotal =847.046    grad(E)=94.363     E(BOND)=263.072    E(ANGL)=412.707    |
 | E(IMPR)=105.506    E(VDW )=17.073     E(CDIH)=25.838     E(NOE )=22.850     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1698.286        E(kin)=857.354       temperature=1069.244   |
 | Etotal =840.932    grad(E)=93.872     E(BOND)=251.990    E(ANGL)=403.007    |
 | E(IMPR)=118.332    E(VDW )=16.979     E(CDIH)=29.541     E(NOE )=21.083     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1692.041        E(kin)=793.686       temperature=989.841    |
 | Etotal =898.355    grad(E)=100.378    E(BOND)=296.567    E(ANGL)=437.967    |
 | E(IMPR)=107.346    E(VDW )=17.226     E(CDIH)=23.109     E(NOE )=16.141     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1687.972        E(kin)=761.800       temperature=950.075    |
 | Etotal =926.171    grad(E)=98.967     E(BOND)=281.223    E(ANGL)=459.150    |
 | E(IMPR)=127.347    E(VDW )=18.462     E(CDIH)=22.917     E(NOE )=17.071     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1702.558        E(kin)=829.966       temperature=1035.088   |
 | Etotal =872.592    grad(E)=94.986     E(BOND)=273.463    E(ANGL)=414.203    |
 | E(IMPR)=112.962    E(VDW )=19.382     E(CDIH)=31.078     E(NOE )=21.505     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1714.415        E(kin)=765.739       temperature=954.988    |
 | Etotal =948.676    grad(E)=100.936    E(BOND)=356.763    E(ANGL)=415.519    |
 | E(IMPR)=106.273    E(VDW )=19.400     E(CDIH)=33.079     E(NOE )=17.642     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1683.130        E(kin)=808.786       temperature=1008.674   |
 | Etotal =874.343    grad(E)=97.095     E(BOND)=306.472    E(ANGL)=401.415    |
 | E(IMPR)=99.891     E(VDW )=20.973     E(CDIH)=33.069     E(NOE )=12.523     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1687.178        E(kin)=782.719       temperature=976.163    |
 | Etotal =904.459    grad(E)=97.114     E(BOND)=279.548    E(ANGL)=442.201    |
 | E(IMPR)=94.534     E(VDW )=21.000     E(CDIH)=47.160     E(NOE )=20.015     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1727.067        E(kin)=789.260       temperature=984.322    |
 | Etotal =937.806    grad(E)=99.019     E(BOND)=275.095    E(ANGL)=467.575    |
 | E(IMPR)=113.503    E(VDW )=20.723     E(CDIH)=38.984     E(NOE )=21.927     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1712.744        E(kin)=806.266       temperature=1005.531   |
 | Etotal =906.478    grad(E)=101.107    E(BOND)=295.166    E(ANGL)=406.602    |
 | E(IMPR)=125.066    E(VDW )=20.172     E(CDIH)=29.196     E(NOE )=30.276     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1692.908        E(kin)=841.082       temperature=1048.951   |
 | Etotal =851.826    grad(E)=96.227     E(BOND)=294.610    E(ANGL)=403.911    |
 | E(IMPR)=87.139     E(VDW )=19.445     E(CDIH)=24.363     E(NOE )=22.358     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1708.975        E(kin)=788.688       temperature=983.608    |
 | Etotal =920.287    grad(E)=100.013    E(BOND)=300.841    E(ANGL)=430.567    |
 | E(IMPR)=116.520    E(VDW )=19.412     E(CDIH)=31.078     E(NOE )=21.868     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1695.289        E(kin)=823.402       temperature=1026.901   |
 | Etotal =871.887    grad(E)=95.794     E(BOND)=326.766    E(ANGL)=381.927    |
 | E(IMPR)=94.892     E(VDW )=20.186     E(CDIH)=33.082     E(NOE )=15.033     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1689.877        E(kin)=830.614       temperature=1035.896   |
 | Etotal =859.262    grad(E)=96.951     E(BOND)=303.654    E(ANGL)=375.229    |
 | E(IMPR)=108.409    E(VDW )=19.494     E(CDIH)=35.610     E(NOE )=16.866     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1688.235        E(kin)=800.427       temperature=998.249    |
 | Etotal =887.807    grad(E)=97.752     E(BOND)=303.619    E(ANGL)=436.362    |
 | E(IMPR)=83.211     E(VDW )=17.524     E(CDIH)=32.074     E(NOE )=15.019     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1678.562        E(kin)=821.714       temperature=1024.797   |
 | Etotal =856.848    grad(E)=95.238     E(BOND)=316.369    E(ANGL)=393.153    |
 | E(IMPR)=83.744     E(VDW )=17.612     E(CDIH)=26.338     E(NOE )=19.632     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1686.706        E(kin)=856.484       temperature=1068.159   |
 | Etotal =830.223    grad(E)=89.377     E(BOND)=275.581    E(ANGL)=376.918    |
 | E(IMPR)=93.622     E(VDW )=17.038     E(CDIH)=36.145     E(NOE )=30.918     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1679.928        E(kin)=788.767       temperature=983.707    |
 | Etotal =891.161    grad(E)=98.834     E(BOND)=308.825    E(ANGL)=408.355    |
 | E(IMPR)=106.892    E(VDW )=17.966     E(CDIH)=27.812     E(NOE )=21.309     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1681.767        E(kin)=756.087       temperature=942.950    |
 | Etotal =925.680    grad(E)=103.065    E(BOND)=323.524    E(ANGL)=435.302    |
 | E(IMPR)=105.945    E(VDW )=17.539     E(CDIH)=21.760     E(NOE )=21.609     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1679.157        E(kin)=865.724       temperature=1079.683   |
 | Etotal =813.433    grad(E)=94.562     E(BOND)=270.980    E(ANGL)=387.991    |
 | E(IMPR)=87.611     E(VDW )=18.452     E(CDIH)=27.292     E(NOE )=21.108     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1686.082        E(kin)=783.789       temperature=977.498    |
 | Etotal =902.293    grad(E)=101.677    E(BOND)=302.832    E(ANGL)=425.757    |
 | E(IMPR)=107.071    E(VDW )=18.143     E(CDIH)=24.220     E(NOE )=24.269     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1701.367        E(kin)=795.043       temperature=991.533    |
 | Etotal =906.324    grad(E)=98.645     E(BOND)=288.096    E(ANGL)=428.276    |
 | E(IMPR)=116.308    E(VDW )=17.537     E(CDIH)=37.806     E(NOE )=18.301     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1716.409        E(kin)=758.824       temperature=946.364    |
 | Etotal =957.585    grad(E)=104.682    E(BOND)=370.500    E(ANGL)=415.641    |
 | E(IMPR)=100.147    E(VDW )=18.977     E(CDIH)=36.992     E(NOE )=15.327     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1710.084        E(kin)=808.532       temperature=1008.356   |
 | Etotal =901.552    grad(E)=98.163     E(BOND)=302.090    E(ANGL)=436.683    |
 | E(IMPR)=95.177     E(VDW )=19.655     E(CDIH)=36.914     E(NOE )=11.033     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1710.979        E(kin)=823.243       temperature=1026.703   |
 | Etotal =887.736    grad(E)=98.771     E(BOND)=291.563    E(ANGL)=412.057    |
 | E(IMPR)=112.525    E(VDW )=20.179     E(CDIH)=35.558     E(NOE )=15.853     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1723.704        E(kin)=807.495       temperature=1007.063   |
 | Etotal =916.210    grad(E)=101.698    E(BOND)=290.671    E(ANGL)=405.851    |
 | E(IMPR)=134.634    E(VDW )=21.298     E(CDIH)=44.133     E(NOE )=19.623     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1756.313        E(kin)=821.612       temperature=1024.669   |
 | Etotal =934.701    grad(E)=99.017     E(BOND)=277.508    E(ANGL)=433.063    |
 | E(IMPR)=140.191    E(VDW )=21.729     E(CDIH)=37.931     E(NOE )=24.279     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1752.334        E(kin)=812.465       temperature=1013.262   |
 | Etotal =939.868    grad(E)=98.936     E(BOND)=285.971    E(ANGL)=463.268    |
 | E(IMPR)=103.513    E(VDW )=22.269     E(CDIH)=42.254     E(NOE )=22.593     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1731.629        E(kin)=812.730       temperature=1013.592   |
 | Etotal =918.899    grad(E)=98.886     E(BOND)=262.822    E(ANGL)=453.724    |
 | E(IMPR)=110.410    E(VDW )=21.454     E(CDIH)=40.345     E(NOE )=30.144     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1738.905        E(kin)=777.279       temperature=969.379    |
 | Etotal =961.626    grad(E)=101.938    E(BOND)=319.516    E(ANGL)=442.464    |
 | E(IMPR)=111.712    E(VDW )=22.808     E(CDIH)=36.903     E(NOE )=28.222     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1742.318        E(kin)=753.577       temperature=939.820    |
 | Etotal =988.741    grad(E)=100.106    E(BOND)=343.110    E(ANGL)=425.567    |
 | E(IMPR)=134.125    E(VDW )=21.843     E(CDIH)=37.563     E(NOE )=26.533     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1725.070        E(kin)=855.413       temperature=1066.823   |
 | Etotal =869.657    grad(E)=93.729     E(BOND)=310.092    E(ANGL)=387.433    |
 | E(IMPR)=97.162     E(VDW )=21.940     E(CDIH)=35.626     E(NOE )=17.405     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1734.167        E(kin)=775.229       temperature=966.823    |
 | Etotal =958.939    grad(E)=100.695    E(BOND)=295.178    E(ANGL)=467.301    |
 | E(IMPR)=118.618    E(VDW )=21.667     E(CDIH)=44.042     E(NOE )=12.132     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1725.807        E(kin)=861.280       temperature=1074.140   |
 | Etotal =864.527    grad(E)=94.078     E(BOND)=246.123    E(ANGL)=418.761    |
 | E(IMPR)=128.213    E(VDW )=18.510     E(CDIH)=41.629     E(NOE )=11.292     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1716.937        E(kin)=773.626       temperature=964.823    |
 | Etotal =943.311    grad(E)=98.119     E(BOND)=268.808    E(ANGL)=496.671    |
 | E(IMPR)=97.982     E(VDW )=17.857     E(CDIH)=46.269     E(NOE )=15.724     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1715.353        E(kin)=807.987       temperature=1007.677   |
 | Etotal =907.366    grad(E)=95.391     E(BOND)=321.856    E(ANGL)=404.100    |
 | E(IMPR)=103.654    E(VDW )=17.093     E(CDIH)=42.287     E(NOE )=18.376     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1741.299        E(kin)=823.795       temperature=1027.391   |
 | Etotal =917.505    grad(E)=99.277     E(BOND)=332.043    E(ANGL)=396.639    |
 | E(IMPR)=110.888    E(VDW )=16.564     E(CDIH)=41.190     E(NOE )=20.181     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1723.331        E(kin)=815.636       temperature=1017.216   |
 | Etotal =907.696    grad(E)=98.431     E(BOND)=266.776    E(ANGL)=450.492    |
 | E(IMPR)=110.925    E(VDW )=16.239     E(CDIH)=41.489     E(NOE )=21.775     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1733.919        E(kin)=850.264       temperature=1060.403   |
 | Etotal =883.655    grad(E)=97.514     E(BOND)=293.105    E(ANGL)=397.365    |
 | E(IMPR)=115.408    E(VDW )=16.290     E(CDIH)=31.807     E(NOE )=29.680     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1718.655        E(kin)=834.430       temperature=1040.654   |
 | Etotal =884.225    grad(E)=99.344     E(BOND)=282.246    E(ANGL)=419.936    |
 | E(IMPR)=100.996    E(VDW )=17.622     E(CDIH)=34.843     E(NOE )=28.582     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1717.582        E(kin)=824.212       temperature=1027.911   |
 | Etotal =893.371    grad(E)=99.997     E(BOND)=311.666    E(ANGL)=409.205    |
 | E(IMPR)=101.546    E(VDW )=16.599     E(CDIH)=37.042     E(NOE )=17.312     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1720.154        E(kin)=819.128       temperature=1021.572   |
 | Etotal =901.026    grad(E)=100.132    E(BOND)=327.302    E(ANGL)=399.839    |
 | E(IMPR)=93.904     E(VDW )=16.838     E(CDIH)=38.349     E(NOE )=24.793     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1733.076        E(kin)=837.368       temperature=1044.320   |
 | Etotal =895.708    grad(E)=101.594    E(BOND)=275.436    E(ANGL)=403.030    |
 | E(IMPR)=135.117    E(VDW )=15.311     E(CDIH)=41.182     E(NOE )=25.632     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1722.498        E(kin)=876.620       temperature=1093.272   |
 | Etotal =845.878    grad(E)=96.037     E(BOND)=298.253    E(ANGL)=375.239    |
 | E(IMPR)=96.388     E(VDW )=15.541     E(CDIH)=40.868     E(NOE )=19.590     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1726.902        E(kin)=777.566       temperature=969.738    |
 | Etotal =949.336    grad(E)=105.240    E(BOND)=289.197    E(ANGL)=446.559    |
 | E(IMPR)=138.290    E(VDW )=16.566     E(CDIH)=37.755     E(NOE )=20.969     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1715.143        E(kin)=828.769       temperature=1033.595   |
 | Etotal =886.374    grad(E)=100.673    E(BOND)=308.086    E(ANGL)=400.567    |
 | E(IMPR)=110.441    E(VDW )=16.307     E(CDIH)=38.878     E(NOE )=12.095     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1737.313        E(kin)=798.407       temperature=995.729    |
 | Etotal =938.907    grad(E)=107.079    E(BOND)=312.828    E(ANGL)=448.181    |
 | E(IMPR)=101.742    E(VDW )=16.229     E(CDIH)=43.679     E(NOE )=16.248     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1709.791        E(kin)=762.878       temperature=951.419    |
 | Etotal =946.913    grad(E)=102.844    E(BOND)=305.807    E(ANGL)=422.219    |
 | E(IMPR)=137.521    E(VDW )=18.219     E(CDIH)=38.470     E(NOE )=24.676     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1709.014        E(kin)=820.156       temperature=1022.854   |
 | Etotal =888.858    grad(E)=99.876     E(BOND)=273.643    E(ANGL)=419.150    |
 | E(IMPR)=121.805    E(VDW )=18.667     E(CDIH)=39.931     E(NOE )=15.662     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1714.706        E(kin)=789.462       temperature=984.573    |
 | Etotal =925.244    grad(E)=103.107    E(BOND)=290.144    E(ANGL)=413.051    |
 | E(IMPR)=145.615    E(VDW )=18.924     E(CDIH)=33.437     E(NOE )=24.074     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1742.602        E(kin)=787.992       temperature=982.740    |
 | Etotal =954.611    grad(E)=104.445    E(BOND)=312.915    E(ANGL)=440.936    |
 | E(IMPR)=124.772    E(VDW )=19.565     E(CDIH)=29.706     E(NOE )=26.718     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1710.642        E(kin)=797.063       temperature=994.053    |
 | Etotal =913.579    grad(E)=101.837    E(BOND)=305.581    E(ANGL)=454.612    |
 | E(IMPR)=87.637     E(VDW )=20.149     E(CDIH)=29.962     E(NOE )=15.639     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1692.240        E(kin)=791.042       temperature=986.544    |
 | Etotal =901.198    grad(E)=101.053    E(BOND)=300.719    E(ANGL)=403.208    |
 | E(IMPR)=128.560    E(VDW )=19.621     E(CDIH)=28.146     E(NOE )=20.945     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1690.465        E(kin)=822.749       temperature=1026.087   |
 | Etotal =867.716    grad(E)=94.817     E(BOND)=293.252    E(ANGL)=377.405    |
 | E(IMPR)=123.895    E(VDW )=19.759     E(CDIH)=33.058     E(NOE )=20.347     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1694.149        E(kin)=830.317       temperature=1035.526   |
 | Etotal =863.832    grad(E)=97.008     E(BOND)=288.402    E(ANGL)=413.979    |
 | E(IMPR)=92.665     E(VDW )=17.371     E(CDIH)=29.934     E(NOE )=21.481     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1685.487        E(kin)=775.034       temperature=966.579    |
 | Etotal =910.453    grad(E)=102.625    E(BOND)=306.989    E(ANGL)=417.782    |
 | E(IMPR)=126.016    E(VDW )=16.738     E(CDIH)=29.717     E(NOE )=13.210     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1681.975        E(kin)=781.626       temperature=974.801    |
 | Etotal =900.349    grad(E)=101.369    E(BOND)=310.967    E(ANGL)=396.641    |
 | E(IMPR)=130.161    E(VDW )=14.790     E(CDIH)=30.860     E(NOE )=16.930     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1698.103        E(kin)=790.165       temperature=985.450    |
 | Etotal =907.938    grad(E)=103.009    E(BOND)=303.825    E(ANGL)=429.967    |
 | E(IMPR)=106.413    E(VDW )=15.940     E(CDIH)=36.605     E(NOE )=15.189     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1708.667        E(kin)=841.658       temperature=1049.669   |
 | Etotal =867.009    grad(E)=102.261    E(BOND)=263.904    E(ANGL)=413.424    |
 | E(IMPR)=123.897    E(VDW )=16.140     E(CDIH)=34.462     E(NOE )=15.181     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1709.055        E(kin)=816.731       temperature=1018.582   |
 | Etotal =892.324    grad(E)=102.765    E(BOND)=306.531    E(ANGL)=422.861    |
 | E(IMPR)=95.310     E(VDW )=15.076     E(CDIH)=24.840     E(NOE )=27.707     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1702.545        E(kin)=774.890       temperature=966.399    |
 | Etotal =927.655    grad(E)=101.199    E(BOND)=362.029    E(ANGL)=389.837    |
 | E(IMPR)=108.347    E(VDW )=14.259     E(CDIH)=27.588     E(NOE )=25.595     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1686.258        E(kin)=843.500       temperature=1051.966   |
 | Etotal =842.758    grad(E)=101.023    E(BOND)=259.796    E(ANGL)=387.070    |
 | E(IMPR)=137.203    E(VDW )=14.781     E(CDIH)=30.700     E(NOE )=13.208     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1701.828        E(kin)=792.777       temperature=988.708    |
 | Etotal =909.051    grad(E)=101.369    E(BOND)=322.676    E(ANGL)=409.783    |
 | E(IMPR)=115.481    E(VDW )=15.139     E(CDIH)=33.600     E(NOE )=12.373     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1692.546        E(kin)=778.317       temperature=970.675    |
 | Etotal =914.228    grad(E)=101.664    E(BOND)=258.076    E(ANGL)=467.386    |
 | E(IMPR)=128.017    E(VDW )=15.336     E(CDIH)=29.399     E(NOE )=16.013     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1723.900        E(kin)=777.190       temperature=969.268    |
 | Etotal =946.710    grad(E)=101.633    E(BOND)=314.790    E(ANGL)=441.194    |
 | E(IMPR)=124.237    E(VDW )=15.865     E(CDIH)=32.507     E(NOE )=18.118     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1703.356        E(kin)=782.068       temperature=975.352    |
 | Etotal =921.288    grad(E)=104.602    E(BOND)=320.807    E(ANGL)=422.999    |
 | E(IMPR)=105.936    E(VDW )=15.204     E(CDIH)=41.129     E(NOE )=15.212     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1719.340        E(kin)=792.648       temperature=988.547    |
 | Etotal =926.692    grad(E)=103.121    E(BOND)=294.947    E(ANGL)=442.450    |
 | E(IMPR)=121.405    E(VDW )=15.815     E(CDIH)=37.456     E(NOE )=14.619     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1708.488        E(kin)=792.402       temperature=988.240    |
 | Etotal =916.087    grad(E)=100.742    E(BOND)=294.402    E(ANGL)=448.988    |
 | E(IMPR)=99.607     E(VDW )=16.194     E(CDIH)=39.471     E(NOE )=17.425     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1713.119        E(kin)=859.818       temperature=1072.318   |
 | Etotal =853.301    grad(E)=98.777     E(BOND)=261.218    E(ANGL)=404.409    |
 | E(IMPR)=106.560    E(VDW )=14.967     E(CDIH)=47.230     E(NOE )=18.916     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1737.831        E(kin)=757.549       temperature=944.774    |
 | Etotal =980.282    grad(E)=106.604    E(BOND)=291.797    E(ANGL)=481.334    |
 | E(IMPR)=123.917    E(VDW )=15.357     E(CDIH)=43.550     E(NOE )=24.327     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1715.350        E(kin)=831.950       temperature=1037.562   |
 | Etotal =883.400    grad(E)=100.807    E(BOND)=304.257    E(ANGL)=394.971    |
 | E(IMPR)=109.985    E(VDW )=15.031     E(CDIH)=47.977     E(NOE )=11.180     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1704.589        E(kin)=810.278       temperature=1010.534   |
 | Etotal =894.311    grad(E)=100.738    E(BOND)=287.708    E(ANGL)=423.317    |
 | E(IMPR)=112.932    E(VDW )=14.627     E(CDIH)=35.790     E(NOE )=19.937     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1692.337        E(kin)=818.980       temperature=1021.386   |
 | Etotal =873.358    grad(E)=102.278    E(BOND)=274.201    E(ANGL)=425.153    |
 | E(IMPR)=110.516    E(VDW )=15.747     E(CDIH)=33.108     E(NOE )=14.633     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1728.906        E(kin)=753.619       temperature=939.872    |
 | Etotal =975.287    grad(E)=112.640    E(BOND)=326.168    E(ANGL)=457.776    |
 | E(IMPR)=124.611    E(VDW )=18.690     E(CDIH)=30.173     E(NOE )=17.869     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1722.529        E(kin)=788.072       temperature=982.840    |
 | Etotal =934.457    grad(E)=109.035    E(BOND)=341.516    E(ANGL)=394.535    |
 | E(IMPR)=125.330    E(VDW )=19.636     E(CDIH)=32.298     E(NOE )=21.141     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1725.728        E(kin)=761.716       temperature=949.971    |
 | Etotal =964.012    grad(E)=106.311    E(BOND)=319.662    E(ANGL)=437.095    |
 | E(IMPR)=139.399    E(VDW )=18.834     E(CDIH)=38.788     E(NOE )=10.234     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1699.963        E(kin)=803.417       temperature=1001.977   |
 | Etotal =896.546    grad(E)=103.379    E(BOND)=303.826    E(ANGL)=425.146    |
 | E(IMPR)=99.540     E(VDW )=17.724     E(CDIH)=34.195     E(NOE )=16.115     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3032.907        E(kin)=830.324       temperature=1035.535   |
 | Etotal =2202.583   grad(E)=127.088    E(BOND)=290.645    E(ANGL)=394.434    |
 | E(IMPR)=102.222    E(VDW )=11.368     E(CDIH)=1379.463   E(NOE )=24.451     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1552.270        E(kin)=768.215       temperature=958.075    |
 | Etotal =784.056    grad(E)=81.215     E(BOND)=218.541    E(ANGL)=332.088    |
 | E(IMPR)=105.415    E(VDW )=16.713     E(CDIH)=48.356     E(NOE )=62.943     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00850     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1558.202        E(kin)=768.215       temperature=958.075    |
 | Etotal =789.987    grad(E)=81.219     E(BOND)=218.541    E(ANGL)=332.088    |
 | E(IMPR)=105.415    E(VDW )=22.645     E(CDIH)=48.356     E(NOE )=62.943     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1557.728        E(kin)=736.551       temperature=918.585    |
 | Etotal =821.177    grad(E)=77.397     E(BOND)=216.978    E(ANGL)=393.008    |
 | E(IMPR)=84.688     E(VDW )=26.414     E(CDIH)=17.943     E(NOE )=82.147     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02065     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1567.249        E(kin)=736.551       temperature=918.585    |
 | Etotal =830.698    grad(E)=77.400     E(BOND)=216.978    E(ANGL)=393.008    |
 | E(IMPR)=84.688     E(VDW )=35.935     E(CDIH)=17.943     E(NOE )=82.147     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1404.150        E(kin)=688.778       temperature=859.006    |
 | Etotal =715.372    grad(E)=72.298     E(BOND)=214.165    E(ANGL)=278.121    |
 | E(IMPR)=67.266     E(VDW )=22.757     E(CDIH)=60.719     E(NOE )=72.343     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01060     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1411.793        E(kin)=688.778       temperature=859.006    |
 | Etotal =723.015    grad(E)=72.301     E(BOND)=214.165    E(ANGL)=278.121    |
 | E(IMPR)=67.266     E(VDW )=30.400     E(CDIH)=60.719     E(NOE )=72.343     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1332.311        E(kin)=676.277       temperature=843.415    |
 | Etotal =656.035    grad(E)=70.636     E(BOND)=182.779    E(ANGL)=281.218    |
 | E(IMPR)=72.141     E(VDW )=30.758     E(CDIH)=35.769     E(NOE )=53.369     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05427     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1342.953        E(kin)=676.277       temperature=843.415    |
 | Etotal =666.676    grad(E)=70.644     E(BOND)=182.779    E(ANGL)=281.218    |
 | E(IMPR)=72.141     E(VDW )=41.400     E(CDIH)=35.769     E(NOE )=53.369     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1305.134        E(kin)=586.468       temperature=731.410    |
 | Etotal =718.666    grad(E)=75.416     E(BOND)=177.603    E(ANGL)=327.443    |
 | E(IMPR)=92.437     E(VDW )=21.837     E(CDIH)=27.615     E(NOE )=71.731     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975214     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1311.950        E(kin)=586.468       temperature=731.410    |
 | Etotal =725.482    grad(E)=75.426     E(BOND)=177.603    E(ANGL)=327.443    |
 | E(IMPR)=92.437     E(VDW )=28.654     E(CDIH)=27.615     E(NOE )=71.731     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1187.144        E(kin)=580.843       temperature=724.395    |
 | Etotal =606.301    grad(E)=68.824     E(BOND)=179.444    E(ANGL)=251.010    |
 | E(IMPR)=70.520     E(VDW )=31.325     E(CDIH)=43.773     E(NOE )=30.228     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03485     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1197.082        E(kin)=580.843       temperature=724.395    |
 | Etotal =616.239    grad(E)=68.835     E(BOND)=179.444    E(ANGL)=251.010    |
 | E(IMPR)=70.520     E(VDW )=41.263     E(CDIH)=43.773     E(NOE )=30.228     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1124.043        E(kin)=506.086       temperature=631.163    |
 | Etotal =617.957    grad(E)=72.352     E(BOND)=181.442    E(ANGL)=246.664    |
 | E(IMPR)=68.017     E(VDW )=38.241     E(CDIH)=41.092     E(NOE )=42.501     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.971019     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1136.139        E(kin)=506.086       temperature=631.163    |
 | Etotal =630.053    grad(E)=72.373     E(BOND)=181.442    E(ANGL)=246.664    |
 | E(IMPR)=68.017     E(VDW )=50.337     E(CDIH)=41.092     E(NOE )=42.501     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1078.682        E(kin)=505.594       temperature=630.549    |
 | Etotal =573.087    grad(E)=71.005     E(BOND)=150.930    E(ANGL)=254.393    |
 | E(IMPR)=70.280     E(VDW )=24.989     E(CDIH)=18.648     E(NOE )=53.847     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05092     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1084.984        E(kin)=505.594       temperature=630.549    |
 | Etotal =579.390    grad(E)=71.024     E(BOND)=150.930    E(ANGL)=254.393    |
 | E(IMPR)=70.280     E(VDW )=31.291     E(CDIH)=18.648     E(NOE )=53.847     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=961.978         E(kin)=433.128       temperature=540.173    |
 | Etotal =528.850    grad(E)=73.378     E(BOND)=159.580    E(ANGL)=217.693    |
 | E(IMPR)=55.648     E(VDW )=23.988     E(CDIH)=28.030     E(NOE )=43.910     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982133     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=967.652         E(kin)=433.128       temperature=540.173    |
 | Etotal =534.524    grad(E)=73.377     E(BOND)=159.580    E(ANGL)=217.693    |
 | E(IMPR)=55.648     E(VDW )=29.661     E(CDIH)=28.030     E(NOE )=43.910     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=905.459         E(kin)=393.467       temperature=490.711    |
 | Etotal =511.992    grad(E)=66.852     E(BOND)=133.365    E(ANGL)=232.475    |
 | E(IMPR)=45.697     E(VDW )=28.477     E(CDIH)=12.806     E(NOE )=59.172     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.981422     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=912.072         E(kin)=393.467       temperature=490.711    |
 | Etotal =518.604    grad(E)=66.893     E(BOND)=133.365    E(ANGL)=232.475    |
 | E(IMPR)=45.697     E(VDW )=35.089     E(CDIH)=12.806     E(NOE )=59.172     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=845.382         E(kin)=367.417       temperature=458.222    |
 | Etotal =477.965    grad(E)=64.352     E(BOND)=125.649    E(ANGL)=174.470    |
 | E(IMPR)=57.825     E(VDW )=33.007     E(CDIH)=24.403     E(NOE )=62.612     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01827     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=852.251         E(kin)=367.417       temperature=458.222    |
 | Etotal =484.834    grad(E)=64.347     E(BOND)=125.649    E(ANGL)=174.470    |
 | E(IMPR)=57.825     E(VDW )=39.875     E(CDIH)=24.403     E(NOE )=62.612     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=752.152         E(kin)=332.077       temperature=414.149    |
 | Etotal =420.075    grad(E)=62.146     E(BOND)=107.648    E(ANGL)=159.917    |
 | E(IMPR)=47.559     E(VDW )=25.547     E(CDIH)=11.852     E(NOE )=67.552     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03537     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=756.040         E(kin)=332.077       temperature=414.149    |
 | Etotal =423.963    grad(E)=62.142     E(BOND)=107.648    E(ANGL)=159.917    |
 | E(IMPR)=47.559     E(VDW )=29.435     E(CDIH)=11.852     E(NOE )=67.552     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=671.369         E(kin)=292.473       temperature=364.756    |
 | Etotal =378.896    grad(E)=56.805     E(BOND)=94.904     E(ANGL)=157.512    |
 | E(IMPR)=39.385     E(VDW )=20.796     E(CDIH)=15.523     E(NOE )=50.776     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04216     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=674.243         E(kin)=292.473       temperature=364.756    |
 | Etotal =381.770    grad(E)=56.809     E(BOND)=94.904     E(ANGL)=157.512    |
 | E(IMPR)=39.385     E(VDW )=23.670     E(CDIH)=15.523     E(NOE )=50.776     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=603.899         E(kin)=237.986       temperature=296.803    |
 | Etotal =365.913    grad(E)=56.969     E(BOND)=89.765     E(ANGL)=138.057    |
 | E(IMPR)=36.029     E(VDW )=27.032     E(CDIH)=17.718     E(NOE )=57.312     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989342     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=607.228         E(kin)=237.986       temperature=296.803    |
 | Etotal =369.242    grad(E)=56.994     E(BOND)=89.765     E(ANGL)=138.057    |
 | E(IMPR)=36.029     E(VDW )=30.361     E(CDIH)=17.718     E(NOE )=57.312     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=521.429         E(kin)=197.956       temperature=246.880    |
 | Etotal =323.472    grad(E)=50.838     E(BOND)=75.495     E(ANGL)=130.184    |
 | E(IMPR)=30.517     E(VDW )=15.148     E(CDIH)=17.161     E(NOE )=54.968     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987521     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=521.793         E(kin)=197.956       temperature=246.880    |
 | Etotal =323.837    grad(E)=50.850     E(BOND)=75.495     E(ANGL)=130.184    |
 | E(IMPR)=30.517     E(VDW )=15.512     E(CDIH)=17.161     E(NOE )=54.968     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=438.196         E(kin)=157.221       temperature=196.078    |
 | Etotal =280.974    grad(E)=47.107     E(BOND)=65.101     E(ANGL)=100.978    |
 | E(IMPR)=21.913     E(VDW )=18.098     E(CDIH)=9.471      E(NOE )=65.414     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.980388     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=438.144         E(kin)=157.221       temperature=196.078    |
 | Etotal =280.923    grad(E)=47.144     E(BOND)=65.101     E(ANGL)=100.978    |
 | E(IMPR)=21.913     E(VDW )=18.046     E(CDIH)=9.471      E(NOE )=65.414     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=352.500         E(kin)=122.111       temperature=152.290    |
 | Etotal =230.389    grad(E)=42.911     E(BOND)=47.870     E(ANGL)=73.862     |
 | E(IMPR)=22.454     E(VDW )=8.998      E(CDIH)=7.564      E(NOE )=69.641     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01527     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=351.197         E(kin)=122.111       temperature=152.290    |
 | Etotal =229.086    grad(E)=42.904     E(BOND)=47.870     E(ANGL)=73.862     |
 | E(IMPR)=22.454     E(VDW )=7.695      E(CDIH)=7.564      E(NOE )=69.641     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=265.250         E(kin)=76.337        temperature=95.203     |
 | Etotal =188.913    grad(E)=34.067     E(BOND)=36.838     E(ANGL)=60.682     |
 | E(IMPR)=12.855     E(VDW )=7.325      E(CDIH)=11.243     E(NOE )=59.970     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.952028     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =137.408    grad(E)=3.609      E(BOND)=6.711      E(ANGL)=22.971     |
 | E(IMPR)=4.413      E(VDW )=30.909     E(CDIH)=11.701     E(NOE )=60.703     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =131.133    grad(E)=1.561      E(BOND)=5.182      E(ANGL)=22.609     |
 | E(IMPR)=3.680      E(VDW )=25.460     E(CDIH)=12.297     E(NOE )=61.904     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0001 -----------------------
 | Etotal =128.720    grad(E)=1.296      E(BOND)=4.770      E(ANGL)=22.765     |
 | E(IMPR)=3.303      E(VDW )=22.986     E(CDIH)=11.883     E(NOE )=63.014     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.843    grad(E)=1.176      E(BOND)=4.296      E(ANGL)=21.828     |
 | E(IMPR)=3.345      E(VDW )=21.490     E(CDIH)=11.271     E(NOE )=64.613     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0001 -----------------------
 | Etotal =125.504    grad(E)=1.243      E(BOND)=4.657      E(ANGL)=20.511     |
 | E(IMPR)=3.531      E(VDW )=20.775     E(CDIH)=11.631     E(NOE )=64.398     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =124.620    grad(E)=1.063      E(BOND)=4.683      E(ANGL)=20.497     |
 | E(IMPR)=3.484      E(VDW )=20.091     E(CDIH)=11.377     E(NOE )=64.488     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =123.884    grad(E)=0.961      E(BOND)=4.674      E(ANGL)=20.713     |
 | E(IMPR)=3.344      E(VDW )=19.679     E(CDIH)=11.084     E(NOE )=64.390     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.991    grad(E)=0.746      E(BOND)=4.400      E(ANGL)=20.624     |
 | E(IMPR)=3.304      E(VDW )=19.114     E(CDIH)=10.865     E(NOE )=64.683     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.410    grad(E)=0.767      E(BOND)=4.415      E(ANGL)=20.007     |
 | E(IMPR)=3.318      E(VDW )=18.976     E(CDIH)=10.593     E(NOE )=65.100     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.920    grad(E)=0.662      E(BOND)=4.510      E(ANGL)=19.829     |
 | E(IMPR)=3.212      E(VDW )=18.810     E(CDIH)=10.472     E(NOE )=65.088     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.472    grad(E)=0.731      E(BOND)=4.417      E(ANGL)=19.249     |
 | E(IMPR)=3.279      E(VDW )=19.221     E(CDIH)=10.724     E(NOE )=64.583     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.099    grad(E)=0.706      E(BOND)=4.329      E(ANGL)=19.045     |
 | E(IMPR)=3.267      E(VDW )=19.041     E(CDIH)=10.874     E(NOE )=64.544     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.659    grad(E)=0.720      E(BOND)=4.330      E(ANGL)=19.104     |
 | E(IMPR)=3.185      E(VDW )=19.276     E(CDIH)=10.691     E(NOE )=64.073     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.194    grad(E)=0.519      E(BOND)=4.165      E(ANGL)=19.114     |
 | E(IMPR)=3.255      E(VDW )=19.242     E(CDIH)=10.544     E(NOE )=63.874     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.860    grad(E)=0.706      E(BOND)=4.090      E(ANGL)=19.442     |
 | E(IMPR)=3.247      E(VDW )=18.892     E(CDIH)=10.798     E(NOE )=63.392     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.522    grad(E)=0.475      E(BOND)=4.085      E(ANGL)=19.539     |
 | E(IMPR)=3.246      E(VDW )=18.628     E(CDIH)=11.185     E(NOE )=62.838     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.321    grad(E)=0.501      E(BOND)=4.291      E(ANGL)=19.516     |
 | E(IMPR)=3.255      E(VDW )=18.640     E(CDIH)=11.302     E(NOE )=62.317     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.059    grad(E)=0.664      E(BOND)=4.305      E(ANGL)=19.552     |
 | E(IMPR)=3.274      E(VDW )=18.635     E(CDIH)=11.568     E(NOE )=61.725     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.855    grad(E)=0.394      E(BOND)=4.308      E(ANGL)=19.453     |
 | E(IMPR)=3.255      E(VDW )=18.561     E(CDIH)=11.808     E(NOE )=61.469     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.750    grad(E)=0.322      E(BOND)=4.337      E(ANGL)=19.531     |
 | E(IMPR)=3.247      E(VDW )=18.458     E(CDIH)=11.827     E(NOE )=61.351     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.665    grad(E)=0.404      E(BOND)=4.314      E(ANGL)=19.498     |
 | E(IMPR)=3.237      E(VDW )=18.501     E(CDIH)=11.890     E(NOE )=61.225     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.552    grad(E)=0.306      E(BOND)=4.223      E(ANGL)=19.329     |
 | E(IMPR)=3.284      E(VDW )=18.563     E(CDIH)=12.074     E(NOE )=61.080     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.404    grad(E)=0.507      E(BOND)=4.148      E(ANGL)=19.322     |
 | E(IMPR)=3.313      E(VDW )=18.594     E(CDIH)=12.180     E(NOE )=60.847     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.213    grad(E)=0.338      E(BOND)=4.195      E(ANGL)=19.214     |
 | E(IMPR)=3.285      E(VDW )=18.644     E(CDIH)=12.505     E(NOE )=60.371     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.067    grad(E)=0.409      E(BOND)=4.156      E(ANGL)=19.349     |
 | E(IMPR)=3.266      E(VDW )=18.693     E(CDIH)=12.735     E(NOE )=59.869     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.933    grad(E)=0.418      E(BOND)=4.134      E(ANGL)=19.461     |
 | E(IMPR)=3.334      E(VDW )=18.747     E(CDIH)=12.777     E(NOE )=59.479     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.803    grad(E)=0.409      E(BOND)=4.067      E(ANGL)=19.512     |
 | E(IMPR)=3.407      E(VDW )=18.866     E(CDIH)=12.872     E(NOE )=59.079     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.672    grad(E)=0.407      E(BOND)=3.994      E(ANGL)=19.496     |
 | E(IMPR)=3.536      E(VDW )=18.912     E(CDIH)=13.128     E(NOE )=58.606     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.482    grad(E)=0.487      E(BOND)=4.100      E(ANGL)=19.600     |
 | E(IMPR)=3.513      E(VDW )=18.831     E(CDIH)=13.213     E(NOE )=58.225     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.230    grad(E)=0.603      E(BOND)=4.214      E(ANGL)=19.764     |
 | E(IMPR)=3.371      E(VDW )=18.627     E(CDIH)=13.074     E(NOE )=58.180     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.872    grad(E)=0.585      E(BOND)=4.116      E(ANGL)=20.082     |
 | E(IMPR)=3.457      E(VDW )=18.079     E(CDIH)=12.636     E(NOE )=58.502     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.626    grad(E)=0.413      E(BOND)=4.211      E(ANGL)=19.815     |
 | E(IMPR)=3.400      E(VDW )=18.212     E(CDIH)=12.178     E(NOE )=58.809     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.491    grad(E)=0.423      E(BOND)=4.132      E(ANGL)=19.543     |
 | E(IMPR)=3.423      E(VDW )=18.349     E(CDIH)=12.215     E(NOE )=58.829     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.339    grad(E)=0.391      E(BOND)=4.057      E(ANGL)=19.296     |
 | E(IMPR)=3.455      E(VDW )=18.301     E(CDIH)=12.316     E(NOE )=58.913     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.117    grad(E)=0.511      E(BOND)=4.020      E(ANGL)=19.018     |
 | E(IMPR)=3.449      E(VDW )=18.233     E(CDIH)=12.185     E(NOE )=59.212     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.953    grad(E)=0.409      E(BOND)=4.066      E(ANGL)=19.205     |
 | E(IMPR)=3.407      E(VDW )=17.911     E(CDIH)=12.182     E(NOE )=59.182     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.808    grad(E)=0.382      E(BOND)=4.047      E(ANGL)=19.199     |
 | E(IMPR)=3.433      E(VDW )=17.850     E(CDIH)=12.307     E(NOE )=58.971     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.666    grad(E)=0.512      E(BOND)=4.073      E(ANGL)=19.306     |
 | E(IMPR)=3.453      E(VDW )=17.926     E(CDIH)=12.154     E(NOE )=58.753     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.401    grad(E)=0.586      E(BOND)=4.026      E(ANGL)=19.497     |
 | E(IMPR)=3.475      E(VDW )=17.435     E(CDIH)=11.999     E(NOE )=58.968     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.065    grad(E)=0.393      E(BOND)=3.957      E(ANGL)=19.527     |
 | E(IMPR)=3.663      E(VDW )=16.952     E(CDIH)=11.918     E(NOE )=59.048     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.051 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.051  E(NOE)=  40.047

 NOEPRI: RMS diff. =   0.084,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.084,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.836795E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.242  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.823
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.887  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.875
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.855
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.85497     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.381398E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.508
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.508415     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.410
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.410126     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_72.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_72.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    73.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  838865176.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.20633     -0.06582      0.00059
         ang. mom. [amu A/ps]  : -20631.03736 -18652.72271  27792.42362
         kin. ener. [Kcal/mol] :      1.50785
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1571.631        E(kin)=792.103       temperature=987.867    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1975.017        E(kin)=800.403       temperature=998.218    |
 | Etotal =1174.614   grad(E)=61.262     E(BOND)=243.758    E(ANGL)=373.726    |
 | E(IMPR)=82.286     E(VDW )=11.599     E(CDIH)=154.065    E(NOE )=309.181    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1818.856        E(kin)=829.117       temperature=1034.029   |
 | Etotal =989.739    grad(E)=54.576     E(BOND)=206.021    E(ANGL)=328.835    |
 | E(IMPR)=98.278     E(VDW )=13.516     E(CDIH)=114.862    E(NOE )=228.227    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1811.151        E(kin)=812.708       temperature=1013.565   |
 | Etotal =998.442    grad(E)=56.126     E(BOND)=215.281    E(ANGL)=374.677    |
 | E(IMPR)=100.759    E(VDW )=16.933     E(CDIH)=112.195    E(NOE )=178.598    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1690.248        E(kin)=793.311       temperature=989.374    |
 | Etotal =896.937    grad(E)=55.498     E(BOND)=204.071    E(ANGL)=299.396    |
 | E(IMPR)=107.687    E(VDW )=20.089     E(CDIH)=100.792    E(NOE )=164.901    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1722.236        E(kin)=805.459       temperature=1004.523   |
 | Etotal =916.777    grad(E)=55.570     E(BOND)=214.210    E(ANGL)=337.910    |
 | E(IMPR)=87.489     E(VDW )=22.254     E(CDIH)=90.493     E(NOE )=164.421    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1719.924        E(kin)=818.038       temperature=1020.212   |
 | Etotal =901.886    grad(E)=54.637     E(BOND)=191.541    E(ANGL)=351.966    |
 | E(IMPR)=100.067    E(VDW )=26.247     E(CDIH)=82.284     E(NOE )=149.780    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1700.372        E(kin)=843.672       temperature=1052.181   |
 | Etotal =856.700    grad(E)=52.604     E(BOND)=160.442    E(ANGL)=345.893    |
 | E(IMPR)=92.724     E(VDW )=30.365     E(CDIH)=73.535     E(NOE )=153.741    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1747.255        E(kin)=753.969       temperature=940.308    |
 | Etotal =993.286    grad(E)=57.851     E(BOND)=220.862    E(ANGL)=377.561    |
 | E(IMPR)=95.361     E(VDW )=31.313     E(CDIH)=76.954     E(NOE )=191.236    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1780.500        E(kin)=796.736       temperature=993.645    |
 | Etotal =983.765    grad(E)=53.498     E(BOND)=176.976    E(ANGL)=398.552    |
 | E(IMPR)=120.939    E(VDW )=31.563     E(CDIH)=72.086     E(NOE )=183.648    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1802.145        E(kin)=810.427       temperature=1010.720   |
 | Etotal =991.717    grad(E)=56.452     E(BOND)=186.991    E(ANGL)=399.521    |
 | E(IMPR)=101.015    E(VDW )=27.720     E(CDIH)=93.807     E(NOE )=182.663    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1785.148        E(kin)=827.441       temperature=1031.938   |
 | Etotal =957.707    grad(E)=55.537     E(BOND)=193.151    E(ANGL)=387.040    |
 | E(IMPR)=103.761    E(VDW )=25.707     E(CDIH)=79.561     E(NOE )=168.488    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1718.968        E(kin)=790.269       temperature=985.580    |
 | Etotal =928.699    grad(E)=53.393     E(BOND)=189.905    E(ANGL)=343.489    |
 | E(IMPR)=121.545    E(VDW )=21.733     E(CDIH)=61.664     E(NOE )=190.365    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1721.912        E(kin)=803.740       temperature=1002.380   |
 | Etotal =918.172    grad(E)=55.424     E(BOND)=209.614    E(ANGL)=331.725    |
 | E(IMPR)=115.254    E(VDW )=20.003     E(CDIH)=61.597     E(NOE )=179.978    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1660.605        E(kin)=789.371       temperature=984.459    |
 | Etotal =871.234    grad(E)=55.749     E(BOND)=210.144    E(ANGL)=326.165    |
 | E(IMPR)=101.023    E(VDW )=17.459     E(CDIH)=63.070     E(NOE )=153.373    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1646.175        E(kin)=808.338       temperature=1008.114   |
 | Etotal =837.837    grad(E)=53.703     E(BOND)=189.658    E(ANGL)=326.783    |
 | E(IMPR)=86.104     E(VDW )=15.476     E(CDIH)=75.139     E(NOE )=144.677    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1633.911        E(kin)=781.702       temperature=974.896    |
 | Etotal =852.208    grad(E)=53.530     E(BOND)=198.931    E(ANGL)=325.888    |
 | E(IMPR)=86.649     E(VDW )=16.444     E(CDIH)=115.321    E(NOE )=108.975    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1697.189        E(kin)=815.908       temperature=1017.556   |
 | Etotal =881.281    grad(E)=54.948     E(BOND)=164.524    E(ANGL)=349.824    |
 | E(IMPR)=103.589    E(VDW )=18.760     E(CDIH)=127.397    E(NOE )=117.187    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1717.644        E(kin)=815.282       temperature=1016.774   |
 | Etotal =902.362    grad(E)=56.090     E(BOND)=189.002    E(ANGL)=401.355    |
 | E(IMPR)=106.915    E(VDW )=21.263     E(CDIH)=79.745     E(NOE )=104.082    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1704.801        E(kin)=789.860       temperature=985.070    |
 | Etotal =914.941    grad(E)=53.633     E(BOND)=186.444    E(ANGL)=398.764    |
 | E(IMPR)=103.227    E(VDW )=24.632     E(CDIH)=89.537     E(NOE )=112.338    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1662.202        E(kin)=817.034       temperature=1018.959   |
 | Etotal =845.169    grad(E)=54.849     E(BOND)=205.576    E(ANGL)=339.856    |
 | E(IMPR)=88.729     E(VDW )=22.325     E(CDIH)=91.531     E(NOE )=97.151     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1634.670        E(kin)=777.112       temperature=969.171    |
 | Etotal =857.558    grad(E)=53.836     E(BOND)=191.153    E(ANGL)=337.667    |
 | E(IMPR)=83.562     E(VDW )=25.596     E(CDIH)=99.137     E(NOE )=120.442    |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1732.125        E(kin)=795.048       temperature=991.540    |
 | Etotal =937.077    grad(E)=55.719     E(BOND)=202.738    E(ANGL)=368.757    |
 | E(IMPR)=84.527     E(VDW )=28.550     E(CDIH)=127.489    E(NOE )=125.017    |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1700.304        E(kin)=796.257       temperature=993.048    |
 | Etotal =904.047    grad(E)=55.145     E(BOND)=214.447    E(ANGL)=327.021    |
 | E(IMPR)=86.158     E(VDW )=28.219     E(CDIH)=123.922    E(NOE )=124.279    |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1719.857        E(kin)=819.416       temperature=1021.930   |
 | Etotal =900.442    grad(E)=58.743     E(BOND)=211.032    E(ANGL)=333.913    |
 | E(IMPR)=105.388    E(VDW )=31.095     E(CDIH)=107.318    E(NOE )=111.696    |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1703.603        E(kin)=772.723       temperature=963.698    |
 | Etotal =930.880    grad(E)=58.005     E(BOND)=231.577    E(ANGL)=343.782    |
 | E(IMPR)=104.990    E(VDW )=34.305     E(CDIH)=96.211     E(NOE )=120.016    |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1687.626        E(kin)=832.714       temperature=1038.515   |
 | Etotal =854.912    grad(E)=57.690     E(BOND)=204.113    E(ANGL)=344.401    |
 | E(IMPR)=82.437     E(VDW )=35.282     E(CDIH)=80.297     E(NOE )=108.381    |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1653.548        E(kin)=813.733       temperature=1014.843   |
 | Etotal =839.815    grad(E)=56.424     E(BOND)=204.150    E(ANGL)=355.747    |
 | E(IMPR)=67.347     E(VDW )=35.337     E(CDIH)=69.217     E(NOE )=108.018    |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1652.241        E(kin)=805.311       temperature=1004.340   |
 | Etotal =846.929    grad(E)=56.977     E(BOND)=206.313    E(ANGL)=337.792    |
 | E(IMPR)=86.996     E(VDW )=34.436     E(CDIH)=79.951     E(NOE )=101.441    |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1620.574        E(kin)=830.107       temperature=1035.263   |
 | Etotal =790.467    grad(E)=54.873     E(BOND)=191.797    E(ANGL)=310.945    |
 | E(IMPR)=67.372     E(VDW )=33.356     E(CDIH)=89.173     E(NOE )=97.824     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1640.699        E(kin)=751.734       temperature=937.521    |
 | Etotal =888.964    grad(E)=58.354     E(BOND)=209.800    E(ANGL)=384.187    |
 | E(IMPR)=109.784    E(VDW )=33.053     E(CDIH)=108.444    E(NOE )=43.696     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1661.143        E(kin)=813.476       temperature=1014.523   |
 | Etotal =847.667    grad(E)=55.996     E(BOND)=210.985    E(ANGL)=342.782    |
 | E(IMPR)=97.480     E(VDW )=35.933     E(CDIH)=112.638    E(NOE )=47.849     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1661.134        E(kin)=798.804       temperature=996.224    |
 | Etotal =862.330    grad(E)=56.894     E(BOND)=208.224    E(ANGL)=387.269    |
 | E(IMPR)=78.714     E(VDW )=40.852     E(CDIH)=102.808    E(NOE )=44.463     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1670.801        E(kin)=808.613       temperature=1008.458   |
 | Etotal =862.188    grad(E)=58.302     E(BOND)=217.250    E(ANGL)=393.152    |
 | E(IMPR)=84.555     E(VDW )=47.035     E(CDIH)=95.393     E(NOE )=24.803     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1618.273        E(kin)=776.968       temperature=968.992    |
 | Etotal =841.304    grad(E)=57.380     E(BOND)=221.960    E(ANGL)=326.661    |
 | E(IMPR)=82.111     E(VDW )=53.700     E(CDIH)=88.027     E(NOE )=68.845     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1615.615        E(kin)=783.530       temperature=977.176    |
 | Etotal =832.085    grad(E)=58.037     E(BOND)=190.605    E(ANGL)=387.600    |
 | E(IMPR)=84.114     E(VDW )=54.503     E(CDIH)=75.980     E(NOE )=39.283     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1666.320        E(kin)=803.164       temperature=1001.662   |
 | Etotal =863.156    grad(E)=60.136     E(BOND)=233.888    E(ANGL)=325.748    |
 | E(IMPR)=97.347     E(VDW )=51.057     E(CDIH)=79.201     E(NOE )=75.915     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1657.246        E(kin)=842.325       temperature=1050.501   |
 | Etotal =814.921    grad(E)=58.173     E(BOND)=235.384    E(ANGL)=337.534    |
 | E(IMPR)=85.634     E(VDW )=52.289     E(CDIH)=70.817     E(NOE )=33.264     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1671.264        E(kin)=804.109       temperature=1002.841   |
 | Etotal =867.154    grad(E)=59.445     E(BOND)=212.611    E(ANGL)=411.315    |
 | E(IMPR)=70.954     E(VDW )=53.078     E(CDIH)=72.641     E(NOE )=46.554     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1664.786        E(kin)=843.089       temperature=1051.454   |
 | Etotal =821.697    grad(E)=56.592     E(BOND)=213.436    E(ANGL)=358.451    |
 | E(IMPR)=75.901     E(VDW )=61.513     E(CDIH)=76.168     E(NOE )=36.228     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1626.612        E(kin)=800.675       temperature=998.557    |
 | Etotal =825.937    grad(E)=58.493     E(BOND)=215.840    E(ANGL)=350.497    |
 | E(IMPR)=74.065     E(VDW )=69.495     E(CDIH)=90.738     E(NOE )=25.303     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1642.915        E(kin)=810.402       temperature=1010.688   |
 | Etotal =832.514    grad(E)=58.535     E(BOND)=227.167    E(ANGL)=343.483    |
 | E(IMPR)=90.818     E(VDW )=77.410     E(CDIH)=67.954     E(NOE )=25.683     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1639.537        E(kin)=806.403       temperature=1005.701   |
 | Etotal =833.134    grad(E)=59.872     E(BOND)=220.137    E(ANGL)=372.942    |
 | E(IMPR)=77.251     E(VDW )=75.030     E(CDIH)=75.543     E(NOE )=12.231     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1676.547        E(kin)=793.671       temperature=989.822    |
 | Etotal =882.877    grad(E)=58.400     E(BOND)=231.412    E(ANGL)=366.691    |
 | E(IMPR)=93.547     E(VDW )=75.629     E(CDIH)=95.307     E(NOE )=20.292     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1637.297        E(kin)=812.294       temperature=1013.048   |
 | Etotal =825.003    grad(E)=57.896     E(BOND)=197.924    E(ANGL)=363.665    |
 | E(IMPR)=84.493     E(VDW )=73.312     E(CDIH)=80.035     E(NOE )=25.574     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1617.048        E(kin)=771.921       temperature=962.697    |
 | Etotal =845.127    grad(E)=62.380     E(BOND)=239.108    E(ANGL)=354.579    |
 | E(IMPR)=73.769     E(VDW )=66.622     E(CDIH)=72.869     E(NOE )=38.180     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1598.588        E(kin)=808.636       temperature=1008.487   |
 | Etotal =789.952    grad(E)=57.452     E(BOND)=246.408    E(ANGL)=313.497    |
 | E(IMPR)=67.312     E(VDW )=62.528     E(CDIH)=78.200     E(NOE )=22.006     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1608.082        E(kin)=781.846       temperature=975.075    |
 | Etotal =826.237    grad(E)=57.481     E(BOND)=217.659    E(ANGL)=365.592    |
 | E(IMPR)=76.541     E(VDW )=57.790     E(CDIH)=81.675     E(NOE )=26.980     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1621.924        E(kin)=793.054       temperature=989.053    |
 | Etotal =828.870    grad(E)=61.693     E(BOND)=238.319    E(ANGL)=361.292    |
 | E(IMPR)=84.717     E(VDW )=53.271     E(CDIH)=66.800     E(NOE )=24.471     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1575.684        E(kin)=776.772       temperature=968.748    |
 | Etotal =798.911    grad(E)=59.032     E(BOND)=200.709    E(ANGL)=382.723    |
 | E(IMPR)=86.599     E(VDW )=45.763     E(CDIH)=58.612     E(NOE )=24.505     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1617.452        E(kin)=810.181       temperature=1010.413   |
 | Etotal =807.272    grad(E)=57.579     E(BOND)=229.029    E(ANGL)=345.068    |
 | E(IMPR)=84.135     E(VDW )=41.769     E(CDIH)=74.428     E(NOE )=32.843     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1648.771        E(kin)=798.954       temperature=996.412    |
 | Etotal =849.817    grad(E)=61.372     E(BOND)=250.649    E(ANGL)=349.087    |
 | E(IMPR)=94.206     E(VDW )=38.825     E(CDIH)=72.132     E(NOE )=44.918     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1658.638        E(kin)=817.670       temperature=1019.753   |
 | Etotal =840.968    grad(E)=59.885     E(BOND)=223.439    E(ANGL)=378.684    |
 | E(IMPR)=74.680     E(VDW )=35.024     E(CDIH)=78.592     E(NOE )=50.549     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1641.199        E(kin)=778.734       temperature=971.194    |
 | Etotal =862.465    grad(E)=60.268     E(BOND)=263.126    E(ANGL)=372.670    |
 | E(IMPR)=77.293     E(VDW )=32.635     E(CDIH)=77.447     E(NOE )=39.293     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1621.579        E(kin)=785.664       temperature=979.837    |
 | Etotal =835.915    grad(E)=61.718     E(BOND)=233.449    E(ANGL)=369.543    |
 | E(IMPR)=84.034     E(VDW )=35.743     E(CDIH)=66.148     E(NOE )=46.998     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1638.347        E(kin)=825.085       temperature=1029.000   |
 | Etotal =813.262    grad(E)=61.503     E(BOND)=228.000    E(ANGL)=379.760    |
 | E(IMPR)=67.568     E(VDW )=39.766     E(CDIH)=63.659     E(NOE )=34.508     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1658.219        E(kin)=800.222       temperature=997.993    |
 | Etotal =857.996    grad(E)=62.684     E(BOND)=233.495    E(ANGL)=399.326    |
 | E(IMPR)=86.917     E(VDW )=44.635     E(CDIH)=74.816     E(NOE )=18.807     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1637.987        E(kin)=782.557       temperature=975.962    |
 | Etotal =855.429    grad(E)=63.727     E(BOND)=254.390    E(ANGL)=363.766    |
 | E(IMPR)=87.890     E(VDW )=47.863     E(CDIH)=69.142     E(NOE )=32.379     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1627.938        E(kin)=762.443       temperature=950.877    |
 | Etotal =865.495    grad(E)=63.174     E(BOND)=252.903    E(ANGL)=406.571    |
 | E(IMPR)=76.404     E(VDW )=51.643     E(CDIH)=57.235     E(NOE )=20.739     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1670.176        E(kin)=786.818       temperature=981.275    |
 | Etotal =883.358    grad(E)=61.127     E(BOND)=264.011    E(ANGL)=382.015    |
 | E(IMPR)=88.534     E(VDW )=53.877     E(CDIH)=69.631     E(NOE )=25.291     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1671.898        E(kin)=823.282       temperature=1026.751   |
 | Etotal =848.616    grad(E)=62.522     E(BOND)=260.311    E(ANGL)=335.449    |
 | E(IMPR)=92.669     E(VDW )=56.247     E(CDIH)=74.670     E(NOE )=29.269     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1720.542        E(kin)=776.691       temperature=968.647    |
 | Etotal =943.850    grad(E)=60.497     E(BOND)=245.790    E(ANGL)=461.309    |
 | E(IMPR)=83.319     E(VDW )=59.500     E(CDIH)=73.565     E(NOE )=20.366     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1734.258        E(kin)=778.319       temperature=970.676    |
 | Etotal =955.939    grad(E)=65.020     E(BOND)=256.134    E(ANGL)=459.203    |
 | E(IMPR)=88.055     E(VDW )=61.597     E(CDIH)=62.561     E(NOE )=28.390     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1665.631        E(kin)=816.657       temperature=1018.490   |
 | Etotal =848.974    grad(E)=59.191     E(BOND)=212.405    E(ANGL)=389.820    |
 | E(IMPR)=88.494     E(VDW )=60.656     E(CDIH)=57.892     E(NOE )=39.705     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1627.648        E(kin)=756.068       temperature=942.926    |
 | Etotal =871.580    grad(E)=63.519     E(BOND)=249.387    E(ANGL)=389.072    |
 | E(IMPR)=82.476     E(VDW )=59.115     E(CDIH)=51.775     E(NOE )=39.755     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1667.651        E(kin)=775.196       temperature=966.782    |
 | Etotal =892.455    grad(E)=63.301     E(BOND)=250.782    E(ANGL)=411.742    |
 | E(IMPR)=85.824     E(VDW )=59.077     E(CDIH)=54.555     E(NOE )=30.475     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1684.552        E(kin)=814.461       temperature=1015.751   |
 | Etotal =870.091    grad(E)=60.335     E(BOND)=272.001    E(ANGL)=336.859    |
 | E(IMPR)=118.860    E(VDW )=56.726     E(CDIH)=48.985     E(NOE )=36.660     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1710.074        E(kin)=806.081       temperature=1005.299   |
 | Etotal =903.993    grad(E)=61.508     E(BOND)=233.869    E(ANGL)=393.892    |
 | E(IMPR)=83.935     E(VDW )=55.406     E(CDIH)=62.581     E(NOE )=74.310     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1678.296        E(kin)=813.504       temperature=1014.557   |
 | Etotal =864.792    grad(E)=62.132     E(BOND)=238.031    E(ANGL)=404.586    |
 | E(IMPR)=83.000     E(VDW )=52.817     E(CDIH)=62.123     E(NOE )=24.234     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1638.856        E(kin)=809.744       temperature=1009.868   |
 | Etotal =829.112    grad(E)=61.992     E(BOND)=231.348    E(ANGL)=386.901    |
 | E(IMPR)=78.584     E(VDW )=45.136     E(CDIH)=51.152     E(NOE )=35.991     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1658.280        E(kin)=832.819       temperature=1038.645   |
 | Etotal =825.461    grad(E)=60.964     E(BOND)=221.003    E(ANGL)=379.739    |
 | E(IMPR)=71.008     E(VDW )=39.458     E(CDIH)=50.459     E(NOE )=63.794     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1609.435        E(kin)=815.151       temperature=1016.611   |
 | Etotal =794.284    grad(E)=59.499     E(BOND)=191.681    E(ANGL)=384.948    |
 | E(IMPR)=97.682     E(VDW )=37.380     E(CDIH)=51.803     E(NOE )=30.791     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1603.976        E(kin)=781.039       temperature=974.069    |
 | Etotal =822.936    grad(E)=59.738     E(BOND)=222.746    E(ANGL)=373.307    |
 | E(IMPR)=79.442     E(VDW )=32.496     E(CDIH)=58.115     E(NOE )=56.830     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1615.594        E(kin)=772.876       temperature=963.889    |
 | Etotal =842.717    grad(E)=59.814     E(BOND)=223.901    E(ANGL)=424.319    |
 | E(IMPR)=82.018     E(VDW )=29.680     E(CDIH)=55.511     E(NOE )=27.289     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1645.219        E(kin)=773.595       temperature=964.785    |
 | Etotal =871.624    grad(E)=61.825     E(BOND)=260.544    E(ANGL)=408.418    |
 | E(IMPR)=81.856     E(VDW )=30.825     E(CDIH)=64.071     E(NOE )=25.910     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1670.584        E(kin)=780.428       temperature=973.307    |
 | Etotal =890.156    grad(E)=62.722     E(BOND)=241.359    E(ANGL)=407.364    |
 | E(IMPR)=96.645     E(VDW )=28.115     E(CDIH)=81.184     E(NOE )=35.488     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1680.331        E(kin)=794.312       temperature=990.622    |
 | Etotal =886.019    grad(E)=64.922     E(BOND)=264.334    E(ANGL)=406.187    |
 | E(IMPR)=73.103     E(VDW )=24.634     E(CDIH)=85.896     E(NOE )=31.864     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1630.012        E(kin)=807.505       temperature=1007.076   |
 | Etotal =822.507    grad(E)=62.468     E(BOND)=251.372    E(ANGL)=380.892    |
 | E(IMPR)=67.211     E(VDW )=23.034     E(CDIH)=80.323     E(NOE )=19.674     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1640.763        E(kin)=786.793       temperature=981.244    |
 | Etotal =853.970    grad(E)=64.966     E(BOND)=251.533    E(ANGL)=400.377    |
 | E(IMPR)=89.154     E(VDW )=22.994     E(CDIH)=61.370     E(NOE )=28.542     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1634.662        E(kin)=776.329       temperature=968.194    |
 | Etotal =858.333    grad(E)=64.183     E(BOND)=270.170    E(ANGL)=386.284    |
 | E(IMPR)=72.880     E(VDW )=21.679     E(CDIH)=60.423     E(NOE )=46.897     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1639.102        E(kin)=785.931       temperature=980.169    |
 | Etotal =853.172    grad(E)=66.115     E(BOND)=276.562    E(ANGL)=359.535    |
 | E(IMPR)=80.935     E(VDW )=21.026     E(CDIH)=49.595     E(NOE )=65.518     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1633.437        E(kin)=800.555       temperature=998.408    |
 | Etotal =832.882    grad(E)=63.921     E(BOND)=233.508    E(ANGL)=381.356    |
 | E(IMPR)=98.346     E(VDW )=21.007     E(CDIH)=41.820     E(NOE )=56.845     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1585.885        E(kin)=816.235       temperature=1017.963   |
 | Etotal =769.651    grad(E)=59.636     E(BOND)=233.749    E(ANGL)=371.390    |
 | E(IMPR)=68.328     E(VDW )=20.815     E(CDIH)=36.730     E(NOE )=38.638     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1583.127        E(kin)=821.103       temperature=1024.035   |
 | Etotal =762.024    grad(E)=60.880     E(BOND)=221.673    E(ANGL)=366.156    |
 | E(IMPR)=79.169     E(VDW )=21.351     E(CDIH)=42.877     E(NOE )=30.796     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1585.576        E(kin)=804.125       temperature=1002.860   |
 | Etotal =781.451    grad(E)=61.857     E(BOND)=229.299    E(ANGL)=334.301    |
 | E(IMPR)=101.584    E(VDW )=20.026     E(CDIH)=48.095     E(NOE )=48.147     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1598.626        E(kin)=787.564       temperature=982.206    |
 | Etotal =811.063    grad(E)=65.186     E(BOND)=264.602    E(ANGL)=372.003    |
 | E(IMPR)=87.108     E(VDW )=19.946     E(CDIH)=42.916     E(NOE )=24.488     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1601.973        E(kin)=799.988       temperature=997.701    |
 | Etotal =801.985    grad(E)=65.249     E(BOND)=234.558    E(ANGL)=384.214    |
 | E(IMPR)=76.683     E(VDW )=19.232     E(CDIH)=51.632     E(NOE )=35.665     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1608.332        E(kin)=805.766       temperature=1004.907   |
 | Etotal =802.565    grad(E)=66.687     E(BOND)=256.246    E(ANGL)=347.141    |
 | E(IMPR)=96.525     E(VDW )=20.384     E(CDIH)=57.727     E(NOE )=24.542     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1584.842        E(kin)=791.078       temperature=986.588    |
 | Etotal =793.765    grad(E)=65.325     E(BOND)=244.628    E(ANGL)=385.150    |
 | E(IMPR)=73.242     E(VDW )=20.953     E(CDIH)=54.949     E(NOE )=14.842     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1537.544        E(kin)=799.459       temperature=997.041    |
 | Etotal =738.085    grad(E)=61.848     E(BOND)=216.227    E(ANGL)=345.360    |
 | E(IMPR)=86.161     E(VDW )=23.593     E(CDIH)=38.318     E(NOE )=28.426     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1556.116        E(kin)=809.018       temperature=1008.963   |
 | Etotal =747.098    grad(E)=61.858     E(BOND)=234.657    E(ANGL)=363.795    |
 | E(IMPR)=66.502     E(VDW )=24.062     E(CDIH)=37.452     E(NOE )=20.631     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1569.099        E(kin)=768.024       temperature=957.836    |
 | Etotal =801.076    grad(E)=65.032     E(BOND)=236.484    E(ANGL)=402.417    |
 | E(IMPR)=69.501     E(VDW )=24.657     E(CDIH)=46.070     E(NOE )=21.947     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1542.509        E(kin)=770.023       temperature=960.330    |
 | Etotal =772.486    grad(E)=64.617     E(BOND)=231.309    E(ANGL)=374.107    |
 | E(IMPR)=86.985     E(VDW )=22.622     E(CDIH)=44.182     E(NOE )=13.282     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1550.474        E(kin)=808.237       temperature=1007.988   |
 | Etotal =742.238    grad(E)=63.826     E(BOND)=217.726    E(ANGL)=357.802    |
 | E(IMPR)=82.998     E(VDW )=20.534     E(CDIH)=54.637     E(NOE )=8.541      |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1564.520        E(kin)=796.213       temperature=992.993    |
 | Etotal =768.307    grad(E)=65.755     E(BOND)=255.285    E(ANGL)=357.367    |
 | E(IMPR)=66.451     E(VDW )=20.578     E(CDIH)=56.178     E(NOE )=12.447     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1541.646        E(kin)=808.009       temperature=1007.704   |
 | Etotal =733.637    grad(E)=62.375     E(BOND)=228.805    E(ANGL)=362.607    |
 | E(IMPR)=66.179     E(VDW )=16.629     E(CDIH)=42.426     E(NOE )=16.991     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1564.956        E(kin)=829.894       temperature=1034.998   |
 | Etotal =735.062    grad(E)=62.958     E(BOND)=241.236    E(ANGL)=334.503    |
 | E(IMPR)=81.301     E(VDW )=16.416     E(CDIH)=42.185     E(NOE )=19.421     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1562.078        E(kin)=814.715       temperature=1016.068   |
 | Etotal =747.363    grad(E)=64.069     E(BOND)=247.840    E(ANGL)=323.187    |
 | E(IMPR)=98.625     E(VDW )=16.143     E(CDIH)=46.309     E(NOE )=15.259     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1590.570        E(kin)=796.384       temperature=993.207    |
 | Etotal =794.186    grad(E)=66.631     E(BOND)=277.094    E(ANGL)=353.138    |
 | E(IMPR)=89.883     E(VDW )=15.040     E(CDIH)=42.357     E(NOE )=16.674     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1599.637        E(kin)=829.204       temperature=1034.138   |
 | Etotal =770.433    grad(E)=63.501     E(BOND)=243.114    E(ANGL)=357.361    |
 | E(IMPR)=85.193     E(VDW )=15.660     E(CDIH)=45.514     E(NOE )=23.591     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1578.332        E(kin)=806.886       temperature=1006.303   |
 | Etotal =771.446    grad(E)=63.339     E(BOND)=243.516    E(ANGL)=374.651    |
 | E(IMPR)=79.465     E(VDW )=16.119     E(CDIH)=49.126     E(NOE )=8.569      |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1577.763        E(kin)=821.653       temperature=1024.720   |
 | Etotal =756.110    grad(E)=63.656     E(BOND)=243.124    E(ANGL)=336.928    |
 | E(IMPR)=88.365     E(VDW )=17.147     E(CDIH)=49.672     E(NOE )=20.874     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1551.686        E(kin)=783.054       temperature=976.581    |
 | Etotal =768.633    grad(E)=65.890     E(BOND)=287.331    E(ANGL)=308.344    |
 | E(IMPR)=67.287     E(VDW )=16.000     E(CDIH)=58.971     E(NOE )=30.700     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1594.412        E(kin)=801.284       temperature=999.317    |
 | Etotal =793.128    grad(E)=62.105     E(BOND)=246.939    E(ANGL)=385.420    |
 | E(IMPR)=61.038     E(VDW )=14.843     E(CDIH)=57.797     E(NOE )=27.092     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1582.625        E(kin)=785.347       temperature=979.442    |
 | Etotal =797.277    grad(E)=66.859     E(BOND)=275.167    E(ANGL)=363.809    |
 | E(IMPR)=67.041     E(VDW )=15.356     E(CDIH)=61.083     E(NOE )=14.822     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1588.390        E(kin)=822.447       temperature=1025.711   |
 | Etotal =765.943    grad(E)=59.963     E(BOND)=229.450    E(ANGL)=374.309    |
 | E(IMPR)=78.195     E(VDW )=17.345     E(CDIH)=54.453     E(NOE )=12.190     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1588.295        E(kin)=806.355       temperature=1005.641   |
 | Etotal =781.941    grad(E)=61.444     E(BOND)=252.993    E(ANGL)=349.252    |
 | E(IMPR)=84.359     E(VDW )=18.359     E(CDIH)=57.365     E(NOE )=19.612     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1609.399        E(kin)=813.380       temperature=1014.402   |
 | Etotal =796.019    grad(E)=63.560     E(BOND)=226.564    E(ANGL)=382.185    |
 | E(IMPR)=89.288     E(VDW )=19.247     E(CDIH)=64.021     E(NOE )=14.713     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1597.906        E(kin)=802.114       temperature=1000.352   |
 | Etotal =795.792    grad(E)=62.654     E(BOND)=232.799    E(ANGL)=381.481    |
 | E(IMPR)=83.480     E(VDW )=18.589     E(CDIH)=66.861     E(NOE )=12.583     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1599.302        E(kin)=750.416       temperature=935.878    |
 | Etotal =848.885    grad(E)=65.657     E(BOND)=295.351    E(ANGL)=375.198    |
 | E(IMPR)=78.953     E(VDW )=18.133     E(CDIH)=53.666     E(NOE )=27.583     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1617.917        E(kin)=825.767       temperature=1029.851   |
 | Etotal =792.150    grad(E)=63.757     E(BOND)=267.693    E(ANGL)=345.153    |
 | E(IMPR)=86.254     E(VDW )=17.771     E(CDIH)=54.929     E(NOE )=20.350     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1581.801        E(kin)=864.958       temperature=1078.728   |
 | Etotal =716.843    grad(E)=61.785     E(BOND)=226.857    E(ANGL)=320.896    |
 | E(IMPR)=81.810     E(VDW )=17.843     E(CDIH)=45.907     E(NOE )=23.531     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1589.698        E(kin)=796.462       temperature=993.304    |
 | Etotal =793.236    grad(E)=61.218     E(BOND)=248.718    E(ANGL)=396.820    |
 | E(IMPR)=63.876     E(VDW )=17.205     E(CDIH)=39.273     E(NOE )=27.344     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1537.205        E(kin)=798.592       temperature=995.959    |
 | Etotal =738.613    grad(E)=59.458     E(BOND)=226.433    E(ANGL)=344.886    |
 | E(IMPR)=85.971     E(VDW )=19.894     E(CDIH)=42.166     E(NOE )=19.263     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1560.434        E(kin)=811.653       temperature=1012.249   |
 | Etotal =748.781    grad(E)=65.134     E(BOND)=245.949    E(ANGL)=343.336    |
 | E(IMPR)=79.487     E(VDW )=19.215     E(CDIH)=43.348     E(NOE )=17.446     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1571.649        E(kin)=779.423       temperature=972.053    |
 | Etotal =792.226    grad(E)=65.163     E(BOND)=253.767    E(ANGL)=381.897    |
 | E(IMPR)=86.722     E(VDW )=19.301     E(CDIH)=32.876     E(NOE )=17.663     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1569.141        E(kin)=775.359       temperature=966.984    |
 | Etotal =793.782    grad(E)=64.349     E(BOND)=259.315    E(ANGL)=378.344    |
 | E(IMPR)=81.090     E(VDW )=17.685     E(CDIH)=35.872     E(NOE )=21.476     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1541.397        E(kin)=782.668       temperature=976.100    |
 | Etotal =758.729    grad(E)=63.105     E(BOND)=281.211    E(ANGL)=325.104    |
 | E(IMPR)=86.374     E(VDW )=16.233     E(CDIH)=37.972     E(NOE )=11.835     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1567.624        E(kin)=804.628       temperature=1003.487   |
 | Etotal =762.996    grad(E)=63.923     E(BOND)=259.969    E(ANGL)=345.080    |
 | E(IMPR)=82.461     E(VDW )=15.508     E(CDIH)=39.712     E(NOE )=20.266     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1611.894        E(kin)=819.651       temperature=1022.223   |
 | Etotal =792.243    grad(E)=63.120     E(BOND)=270.553    E(ANGL)=351.092    |
 | E(IMPR)=89.790     E(VDW )=14.531     E(CDIH)=44.957     E(NOE )=21.320     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1615.146        E(kin)=758.348       temperature=945.770    |
 | Etotal =856.798    grad(E)=67.142     E(BOND)=267.280    E(ANGL)=421.888    |
 | E(IMPR)=84.443     E(VDW )=13.745     E(CDIH)=40.563     E(NOE )=28.879     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1606.649        E(kin)=791.014       temperature=986.509    |
 | Etotal =815.635    grad(E)=66.444     E(BOND)=255.348    E(ANGL)=387.552    |
 | E(IMPR)=86.346     E(VDW )=15.144     E(CDIH)=40.095     E(NOE )=31.150     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1590.615        E(kin)=818.885       temperature=1021.268   |
 | Etotal =771.730    grad(E)=63.402     E(BOND)=261.249    E(ANGL)=345.582    |
 | E(IMPR)=91.151     E(VDW )=14.825     E(CDIH)=38.031     E(NOE )=20.893     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1584.093        E(kin)=817.379       temperature=1019.390   |
 | Etotal =766.714    grad(E)=64.684     E(BOND)=253.303    E(ANGL)=376.122    |
 | E(IMPR)=70.110     E(VDW )=17.299     E(CDIH)=34.367     E(NOE )=15.513     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1572.991        E(kin)=778.817       temperature=971.298    |
 | Etotal =794.173    grad(E)=65.192     E(BOND)=225.648    E(ANGL)=384.381    |
 | E(IMPR)=116.760    E(VDW )=18.906     E(CDIH)=26.892     E(NOE )=21.586     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1578.719        E(kin)=824.648       temperature=1028.456   |
 | Etotal =754.071    grad(E)=64.749     E(BOND)=244.593    E(ANGL)=374.092    |
 | E(IMPR)=79.507     E(VDW )=18.561     E(CDIH)=29.618     E(NOE )=7.700      |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1580.559        E(kin)=778.234       temperature=970.570    |
 | Etotal =802.326    grad(E)=65.833     E(BOND)=251.316    E(ANGL)=379.992    |
 | E(IMPR)=105.942    E(VDW )=16.745     E(CDIH)=29.593     E(NOE )=18.738     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1543.995        E(kin)=827.161       temperature=1031.590   |
 | Etotal =716.834    grad(E)=61.728     E(BOND)=251.199    E(ANGL)=331.334    |
 | E(IMPR)=80.029     E(VDW )=14.413     E(CDIH)=24.931     E(NOE )=14.928     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1536.107        E(kin)=794.279       temperature=990.581    |
 | Etotal =741.828    grad(E)=63.575     E(BOND)=263.706    E(ANGL)=359.463    |
 | E(IMPR)=64.367     E(VDW )=14.256     E(CDIH)=24.891     E(NOE )=15.146     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1545.433        E(kin)=812.227       temperature=1012.965   |
 | Etotal =733.205    grad(E)=65.259     E(BOND)=229.641    E(ANGL)=371.379    |
 | E(IMPR)=68.299     E(VDW )=14.562     E(CDIH)=31.381     E(NOE )=17.943     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1558.935        E(kin)=796.298       temperature=993.099    |
 | Etotal =762.636    grad(E)=62.056     E(BOND)=244.978    E(ANGL)=367.855    |
 | E(IMPR)=73.543     E(VDW )=14.373     E(CDIH)=38.419     E(NOE )=23.468     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1568.190        E(kin)=829.048       temperature=1033.942   |
 | Etotal =739.142    grad(E)=63.797     E(BOND)=242.536    E(ANGL)=342.311    |
 | E(IMPR)=73.128     E(VDW )=14.352     E(CDIH)=33.013     E(NOE )=33.801     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1567.518        E(kin)=867.623       temperature=1082.052   |
 | Etotal =699.895    grad(E)=61.315     E(BOND)=254.314    E(ANGL)=325.319    |
 | E(IMPR)=58.038     E(VDW )=14.766     E(CDIH)=31.283     E(NOE )=16.175     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1567.095        E(kin)=832.545       temperature=1038.304   |
 | Etotal =734.550    grad(E)=63.571     E(BOND)=242.393    E(ANGL)=354.625    |
 | E(IMPR)=74.986     E(VDW )=15.993     E(CDIH)=31.380     E(NOE )=15.173     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1583.236        E(kin)=819.590       temperature=1022.148   |
 | Etotal =763.646    grad(E)=64.837     E(BOND)=250.572    E(ANGL)=371.116    |
 | E(IMPR)=72.225     E(VDW )=17.801     E(CDIH)=26.482     E(NOE )=25.450     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1562.798        E(kin)=787.075       temperature=981.596    |
 | Etotal =775.723    grad(E)=63.086     E(BOND)=259.470    E(ANGL)=380.944    |
 | E(IMPR)=73.474     E(VDW )=16.943     E(CDIH)=32.926     E(NOE )=11.966     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1570.378        E(kin)=800.514       temperature=998.357    |
 | Etotal =769.864    grad(E)=61.859     E(BOND)=260.685    E(ANGL)=377.192    |
 | E(IMPR)=54.722     E(VDW )=18.379     E(CDIH)=37.209     E(NOE )=21.677     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1551.908        E(kin)=808.412       temperature=1008.206   |
 | Etotal =743.496    grad(E)=64.447     E(BOND)=264.443    E(ANGL)=361.497    |
 | E(IMPR)=59.073     E(VDW )=19.822     E(CDIH)=29.060     E(NOE )=9.602      |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1545.440        E(kin)=774.876       temperature=966.383    |
 | Etotal =770.564    grad(E)=66.289     E(BOND)=288.898    E(ANGL)=338.300    |
 | E(IMPR)=65.445     E(VDW )=21.747     E(CDIH)=40.084     E(NOE )=16.089     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1578.285        E(kin)=811.849       temperature=1012.493   |
 | Etotal =766.437    grad(E)=63.500     E(BOND)=245.158    E(ANGL)=358.966    |
 | E(IMPR)=72.224     E(VDW )=24.855     E(CDIH)=45.075     E(NOE )=20.159     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1614.604        E(kin)=791.417       temperature=987.011    |
 | Etotal =823.187    grad(E)=64.972     E(BOND)=248.426    E(ANGL)=403.091    |
 | E(IMPR)=92.636     E(VDW )=27.110     E(CDIH)=36.691     E(NOE )=15.233     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1617.143        E(kin)=841.630       temperature=1049.634   |
 | Etotal =775.513    grad(E)=60.674     E(BOND)=237.140    E(ANGL)=357.469    |
 | E(IMPR)=86.994     E(VDW )=27.992     E(CDIH)=29.987     E(NOE )=35.931     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1620.439        E(kin)=779.092       temperature=971.641    |
 | Etotal =841.347    grad(E)=63.935     E(BOND)=277.978    E(ANGL)=366.389    |
 | E(IMPR)=98.841     E(VDW )=29.012     E(CDIH)=36.219     E(NOE )=32.909     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1607.204        E(kin)=790.334       temperature=985.661    |
 | Etotal =816.870    grad(E)=62.294     E(BOND)=262.343    E(ANGL)=366.434    |
 | E(IMPR)=81.868     E(VDW )=30.942     E(CDIH)=36.831     E(NOE )=38.452     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1622.708        E(kin)=785.561       temperature=979.708    |
 | Etotal =837.147    grad(E)=62.699     E(BOND)=287.581    E(ANGL)=372.611    |
 | E(IMPR)=78.285     E(VDW )=32.638     E(CDIH)=36.134     E(NOE )=29.898     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1607.665        E(kin)=778.049       temperature=970.340    |
 | Etotal =829.616    grad(E)=65.784     E(BOND)=249.647    E(ANGL)=383.517    |
 | E(IMPR)=88.674     E(VDW )=34.731     E(CDIH)=36.775     E(NOE )=36.272     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1607.700        E(kin)=836.375       temperature=1043.080   |
 | Etotal =771.325    grad(E)=59.845     E(BOND)=246.866    E(ANGL)=342.509    |
 | E(IMPR)=82.068     E(VDW )=36.813     E(CDIH)=32.015     E(NOE )=31.054     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1620.263        E(kin)=770.865       temperature=961.381    |
 | Etotal =849.398    grad(E)=64.677     E(BOND)=272.353    E(ANGL)=382.746    |
 | E(IMPR)=80.627     E(VDW )=37.527     E(CDIH)=36.515     E(NOE )=39.630     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1605.779        E(kin)=811.162       temperature=1011.636   |
 | Etotal =794.617    grad(E)=61.077     E(BOND)=241.674    E(ANGL)=365.291    |
 | E(IMPR)=99.751     E(VDW )=34.488     E(CDIH)=31.511     E(NOE )=21.902     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1616.778        E(kin)=792.464       temperature=988.317    |
 | Etotal =824.314    grad(E)=61.054     E(BOND)=228.773    E(ANGL)=409.187    |
 | E(IMPR)=86.540     E(VDW )=32.468     E(CDIH)=36.886     E(NOE )=30.461     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1609.815        E(kin)=832.578       temperature=1038.345   |
 | Etotal =777.237    grad(E)=62.441     E(BOND)=236.437    E(ANGL)=363.775    |
 | E(IMPR)=77.189     E(VDW )=32.889     E(CDIH)=39.504     E(NOE )=27.443     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1603.385        E(kin)=770.994       temperature=961.541    |
 | Etotal =832.391    grad(E)=62.483     E(BOND)=252.564    E(ANGL)=397.248    |
 | E(IMPR)=76.354     E(VDW )=37.635     E(CDIH)=43.969     E(NOE )=24.620     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1643.639        E(kin)=794.865       temperature=991.312    |
 | Etotal =848.774    grad(E)=63.315     E(BOND)=268.515    E(ANGL)=389.003    |
 | E(IMPR)=77.659     E(VDW )=43.241     E(CDIH)=49.713     E(NOE )=20.644     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1633.843        E(kin)=835.938       temperature=1042.536   |
 | Etotal =797.904    grad(E)=61.046     E(BOND)=222.803    E(ANGL)=368.499    |
 | E(IMPR)=93.512     E(VDW )=44.609     E(CDIH)=50.701     E(NOE )=17.780     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1639.579        E(kin)=798.692       temperature=996.084    |
 | Etotal =840.888    grad(E)=63.861     E(BOND)=260.663    E(ANGL)=387.661    |
 | E(IMPR)=84.968     E(VDW )=43.406     E(CDIH)=47.934     E(NOE )=16.257     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1658.705        E(kin)=796.482       temperature=993.328    |
 | Etotal =862.223    grad(E)=66.156     E(BOND)=255.263    E(ANGL)=408.830    |
 | E(IMPR)=81.907     E(VDW )=40.762     E(CDIH)=53.596     E(NOE )=21.865     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1619.783        E(kin)=827.932       temperature=1032.551   |
 | Etotal =791.851    grad(E)=62.618     E(BOND)=237.317    E(ANGL)=361.655    |
 | E(IMPR)=96.031     E(VDW )=37.273     E(CDIH)=42.998     E(NOE )=16.577     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1602.470        E(kin)=832.346       temperature=1038.056   |
 | Etotal =770.124    grad(E)=62.885     E(BOND)=279.290    E(ANGL)=325.243    |
 | E(IMPR)=72.455     E(VDW )=33.149     E(CDIH)=47.642     E(NOE )=12.344     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1623.360        E(kin)=810.323       temperature=1010.590   |
 | Etotal =813.038    grad(E)=62.584     E(BOND)=244.721    E(ANGL)=415.250    |
 | E(IMPR)=64.585     E(VDW )=30.806     E(CDIH)=43.186     E(NOE )=14.490     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1613.000        E(kin)=785.330       temperature=979.420    |
 | Etotal =827.670    grad(E)=65.290     E(BOND)=272.524    E(ANGL)=380.170    |
 | E(IMPR)=74.827     E(VDW )=32.599     E(CDIH)=50.720     E(NOE )=16.828     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1607.546        E(kin)=805.347       temperature=1004.384   |
 | Etotal =802.200    grad(E)=65.653     E(BOND)=262.830    E(ANGL)=371.686    |
 | E(IMPR)=61.188     E(VDW )=35.423     E(CDIH)=58.163     E(NOE )=12.911     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1632.273        E(kin)=810.319       temperature=1010.585   |
 | Etotal =821.953    grad(E)=62.113     E(BOND)=248.147    E(ANGL)=404.605    |
 | E(IMPR)=70.139     E(VDW )=39.098     E(CDIH)=52.810     E(NOE )=7.153      |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1637.745        E(kin)=797.732       temperature=994.887    |
 | Etotal =840.013    grad(E)=66.510     E(BOND)=271.880    E(ANGL)=400.569    |
 | E(IMPR)=80.439     E(VDW )=38.384     E(CDIH)=38.956     E(NOE )=9.785      |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1610.954        E(kin)=836.325       temperature=1043.019   |
 | Etotal =774.628    grad(E)=60.477     E(BOND)=258.110    E(ANGL)=359.980    |
 | E(IMPR)=73.050     E(VDW )=32.935     E(CDIH)=33.605     E(NOE )=16.949     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1610.474        E(kin)=777.211       temperature=969.294    |
 | Etotal =833.263    grad(E)=65.722     E(BOND)=272.419    E(ANGL)=381.657    |
 | E(IMPR)=100.443    E(VDW )=28.017     E(CDIH)=31.005     E(NOE )=19.722     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1600.357        E(kin)=810.477       temperature=1010.783   |
 | Etotal =789.879    grad(E)=62.158     E(BOND)=222.202    E(ANGL)=398.931    |
 | E(IMPR)=92.266     E(VDW )=24.886     E(CDIH)=38.294     E(NOE )=13.302     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1603.880        E(kin)=810.960       temperature=1011.385   |
 | Etotal =792.920    grad(E)=62.622     E(BOND)=266.176    E(ANGL)=363.333    |
 | E(IMPR)=78.488     E(VDW )=21.603     E(CDIH)=45.924     E(NOE )=17.396     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1568.534        E(kin)=801.009       temperature=998.974    |
 | Etotal =767.525    grad(E)=65.159     E(BOND)=271.178    E(ANGL)=337.946    |
 | E(IMPR)=78.283     E(VDW )=19.165     E(CDIH)=46.883     E(NOE )=14.069     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1590.903        E(kin)=851.059       temperature=1061.394   |
 | Etotal =739.844    grad(E)=62.614     E(BOND)=231.299    E(ANGL)=337.746    |
 | E(IMPR)=81.632     E(VDW )=18.741     E(CDIH)=47.765     E(NOE )=22.661     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1626.425        E(kin)=779.535       temperature=972.193    |
 | Etotal =846.890    grad(E)=65.286     E(BOND)=250.735    E(ANGL)=379.176    |
 | E(IMPR)=111.892    E(VDW )=20.718     E(CDIH)=51.046     E(NOE )=33.323     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1616.160        E(kin)=778.022       temperature=970.306    |
 | Etotal =838.138    grad(E)=62.743     E(BOND)=268.026    E(ANGL)=388.463    |
 | E(IMPR)=86.982     E(VDW )=23.266     E(CDIH)=49.607     E(NOE )=21.794     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1643.225        E(kin)=806.300       temperature=1005.573   |
 | Etotal =836.925    grad(E)=64.007     E(BOND)=255.146    E(ANGL)=381.988    |
 | E(IMPR)=102.889    E(VDW )=24.324     E(CDIH)=56.867     E(NOE )=15.712     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1604.997        E(kin)=807.876       temperature=1007.538   |
 | Etotal =797.121    grad(E)=64.849     E(BOND)=273.075    E(ANGL)=355.880    |
 | E(IMPR)=65.200     E(VDW )=22.696     E(CDIH)=57.482     E(NOE )=22.787     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1594.692        E(kin)=741.921       temperature=925.283    |
 | Etotal =852.770    grad(E)=65.581     E(BOND)=255.120    E(ANGL)=423.954    |
 | E(IMPR)=81.574     E(VDW )=22.042     E(CDIH)=46.199     E(NOE )=23.880     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1632.938        E(kin)=804.819       temperature=1003.726   |
 | Etotal =828.120    grad(E)=66.013     E(BOND)=276.566    E(ANGL)=360.561    |
 | E(IMPR)=84.442     E(VDW )=20.639     E(CDIH)=48.789     E(NOE )=37.121     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1598.903        E(kin)=800.856       temperature=998.784    |
 | Etotal =798.047    grad(E)=65.873     E(BOND)=244.123    E(ANGL)=394.313    |
 | E(IMPR)=69.423     E(VDW )=21.268     E(CDIH)=43.429     E(NOE )=25.491     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1587.359        E(kin)=827.521       temperature=1032.038   |
 | Etotal =759.838    grad(E)=66.773     E(BOND)=233.077    E(ANGL)=366.244    |
 | E(IMPR)=81.081     E(VDW )=20.705     E(CDIH)=43.051     E(NOE )=15.679     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1593.502        E(kin)=838.285       temperature=1045.463   |
 | Etotal =755.217    grad(E)=63.396     E(BOND)=270.137    E(ANGL)=325.694    |
 | E(IMPR)=87.425     E(VDW )=17.796     E(CDIH)=34.574     E(NOE )=19.591     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1604.381        E(kin)=829.546       temperature=1034.564   |
 | Etotal =774.835    grad(E)=63.690     E(BOND)=253.509    E(ANGL)=364.620    |
 | E(IMPR)=88.797     E(VDW )=15.006     E(CDIH)=34.190     E(NOE )=18.713     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1579.451        E(kin)=828.883       temperature=1033.737   |
 | Etotal =750.568    grad(E)=60.704     E(BOND)=226.639    E(ANGL)=353.786    |
 | E(IMPR)=98.625     E(VDW )=13.907     E(CDIH)=34.996     E(NOE )=22.615     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1604.658        E(kin)=796.414       temperature=993.244    |
 | Etotal =808.244    grad(E)=66.002     E(BOND)=258.467    E(ANGL)=383.736    |
 | E(IMPR)=85.700     E(VDW )=15.171     E(CDIH)=42.605     E(NOE )=22.565     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1609.120        E(kin)=792.141       temperature=987.915    |
 | Etotal =816.979    grad(E)=66.824     E(BOND)=256.102    E(ANGL)=399.768    |
 | E(IMPR)=79.121     E(VDW )=16.088     E(CDIH)=38.208     E(NOE )=27.692     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1587.594        E(kin)=810.930       temperature=1011.347   |
 | Etotal =776.665    grad(E)=65.841     E(BOND)=257.465    E(ANGL)=357.152    |
 | E(IMPR)=88.483     E(VDW )=17.963     E(CDIH)=40.655     E(NOE )=14.945     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1584.723        E(kin)=805.697       temperature=1004.820   |
 | Etotal =779.026    grad(E)=63.418     E(BOND)=251.530    E(ANGL)=362.025    |
 | E(IMPR)=85.356     E(VDW )=17.214     E(CDIH)=49.089     E(NOE )=13.812     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1598.141        E(kin)=772.884       temperature=963.898    |
 | Etotal =825.257    grad(E)=63.679     E(BOND)=266.199    E(ANGL)=397.913    |
 | E(IMPR)=77.722     E(VDW )=14.843     E(CDIH)=54.050     E(NOE )=14.530     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1607.125        E(kin)=756.361       temperature=943.292    |
 | Etotal =850.763    grad(E)=69.179     E(BOND)=258.490    E(ANGL)=407.067    |
 | E(IMPR)=90.075     E(VDW )=15.062     E(CDIH)=46.458     E(NOE )=33.612     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1625.248        E(kin)=822.711       temperature=1026.040   |
 | Etotal =802.537    grad(E)=63.121     E(BOND)=237.989    E(ANGL)=407.325    |
 | E(IMPR)=78.740     E(VDW )=14.873     E(CDIH)=44.384     E(NOE )=19.226     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1612.034        E(kin)=827.224       temperature=1031.668   |
 | Etotal =784.810    grad(E)=64.970     E(BOND)=264.776    E(ANGL)=340.076    |
 | E(IMPR)=94.135     E(VDW )=15.867     E(CDIH)=54.400     E(NOE )=15.556     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1615.217        E(kin)=827.395       temperature=1031.882   |
 | Etotal =787.822    grad(E)=65.932     E(BOND)=245.884    E(ANGL)=373.968    |
 | E(IMPR)=81.205     E(VDW )=14.877     E(CDIH)=55.029     E(NOE )=16.859     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1609.172        E(kin)=793.217       temperature=989.256    |
 | Etotal =815.956    grad(E)=67.323     E(BOND)=278.396    E(ANGL)=402.573    |
 | E(IMPR)=70.051     E(VDW )=15.255     E(CDIH)=34.010     E(NOE )=15.670     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1583.024        E(kin)=759.620       temperature=947.356    |
 | Etotal =823.404    grad(E)=65.383     E(BOND)=272.615    E(ANGL)=371.090    |
 | E(IMPR)=109.589    E(VDW )=14.935     E(CDIH)=36.590     E(NOE )=18.585     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1596.195        E(kin)=829.630       temperature=1034.669   |
 | Etotal =766.566    grad(E)=64.563     E(BOND)=260.358    E(ANGL)=371.570    |
 | E(IMPR)=63.648     E(VDW )=15.686     E(CDIH)=42.419     E(NOE )=12.885     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1585.208        E(kin)=847.759       temperature=1057.279   |
 | Etotal =737.449    grad(E)=61.207     E(BOND)=227.356    E(ANGL)=368.106    |
 | E(IMPR)=59.842     E(VDW )=16.264     E(CDIH)=49.351     E(NOE )=16.529     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1624.105        E(kin)=753.812       temperature=940.112    |
 | Etotal =870.293    grad(E)=68.844     E(BOND)=284.552    E(ANGL)=396.797    |
 | E(IMPR)=106.616    E(VDW )=17.121     E(CDIH)=42.073     E(NOE )=23.134     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1627.117        E(kin)=809.379       temperature=1009.413   |
 | Etotal =817.738    grad(E)=67.146     E(BOND)=277.390    E(ANGL)=379.277    |
 | E(IMPR)=91.098     E(VDW )=17.860     E(CDIH)=33.205     E(NOE )=18.908     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1593.264        E(kin)=837.262       temperature=1044.187   |
 | Etotal =756.002    grad(E)=65.280     E(BOND)=283.120    E(ANGL)=328.919    |
 | E(IMPR)=71.724     E(VDW )=17.796     E(CDIH)=39.541     E(NOE )=14.902     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1599.327        E(kin)=812.136       temperature=1012.852   |
 | Etotal =787.191    grad(E)=63.889     E(BOND)=262.404    E(ANGL)=377.342    |
 | E(IMPR)=84.457     E(VDW )=17.929     E(CDIH)=27.848     E(NOE )=17.211     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1596.052        E(kin)=791.511       temperature=987.129    |
 | Etotal =804.541    grad(E)=66.842     E(BOND)=291.427    E(ANGL)=377.890    |
 | E(IMPR)=76.022     E(VDW )=17.502     E(CDIH)=27.418     E(NOE )=14.282     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1572.435        E(kin)=818.824       temperature=1021.192   |
 | Etotal =753.611    grad(E)=65.682     E(BOND)=267.490    E(ANGL)=340.305    |
 | E(IMPR)=79.654     E(VDW )=16.212     E(CDIH)=31.136     E(NOE )=18.813     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1575.433        E(kin)=812.407       temperature=1013.189   |
 | Etotal =763.026    grad(E)=65.901     E(BOND)=273.519    E(ANGL)=346.812    |
 | E(IMPR)=70.165     E(VDW )=17.323     E(CDIH)=35.828     E(NOE )=19.377     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1561.453        E(kin)=793.684       temperature=989.839    |
 | Etotal =767.769    grad(E)=62.930     E(BOND)=239.311    E(ANGL)=383.263    |
 | E(IMPR)=73.096     E(VDW )=15.812     E(CDIH)=39.970     E(NOE )=16.317     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1581.575        E(kin)=811.533       temperature=1012.100   |
 | Etotal =770.041    grad(E)=63.678     E(BOND)=254.602    E(ANGL)=368.179    |
 | E(IMPR)=75.039     E(VDW )=16.481     E(CDIH)=41.512     E(NOE )=14.228     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1587.235        E(kin)=826.565       temperature=1030.847   |
 | Etotal =760.669    grad(E)=62.827     E(BOND)=252.086    E(ANGL)=381.843    |
 | E(IMPR)=59.478     E(VDW )=15.664     E(CDIH)=31.318     E(NOE )=20.280     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1590.466        E(kin)=814.966       temperature=1016.380   |
 | Etotal =775.500    grad(E)=64.780     E(BOND)=265.348    E(ANGL)=372.392    |
 | E(IMPR)=80.328     E(VDW )=14.607     E(CDIH)=31.530     E(NOE )=11.294     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1590.749        E(kin)=797.686       temperature=994.830    |
 | Etotal =793.063    grad(E)=66.653     E(BOND)=288.660    E(ANGL)=347.635    |
 | E(IMPR)=92.288     E(VDW )=17.057     E(CDIH)=31.270     E(NOE )=16.153     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1575.242        E(kin)=825.509       temperature=1029.529   |
 | Etotal =749.733    grad(E)=61.692     E(BOND)=250.222    E(ANGL)=353.010    |
 | E(IMPR)=76.535     E(VDW )=17.933     E(CDIH)=40.964     E(NOE )=11.069     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1582.059        E(kin)=772.177       temperature=963.016    |
 | Etotal =809.882    grad(E)=68.511     E(BOND)=267.944    E(ANGL)=413.285    |
 | E(IMPR)=61.619     E(VDW )=17.183     E(CDIH)=41.437     E(NOE )=8.415      |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1568.300        E(kin)=803.636       temperature=1002.250   |
 | Etotal =764.664    grad(E)=64.153     E(BOND)=261.818    E(ANGL)=366.224    |
 | E(IMPR)=71.054     E(VDW )=15.882     E(CDIH)=41.046     E(NOE )=8.639      |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1595.162        E(kin)=798.495       temperature=995.838    |
 | Etotal =796.667    grad(E)=65.404     E(BOND)=284.566    E(ANGL)=371.554    |
 | E(IMPR)=80.656     E(VDW )=14.400     E(CDIH)=29.017     E(NOE )=16.474     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1586.046        E(kin)=788.144       temperature=982.930    |
 | Etotal =797.902    grad(E)=68.749     E(BOND)=282.414    E(ANGL)=363.941    |
 | E(IMPR)=92.627     E(VDW )=15.201     E(CDIH)=24.884     E(NOE )=18.835     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1563.914        E(kin)=826.779       temperature=1031.113   |
 | Etotal =737.135    grad(E)=64.720     E(BOND)=269.643    E(ANGL)=350.305    |
 | E(IMPR)=50.830     E(VDW )=14.913     E(CDIH)=36.580     E(NOE )=14.863     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1569.512        E(kin)=767.026       temperature=956.593    |
 | Etotal =802.486    grad(E)=66.889     E(BOND)=290.669    E(ANGL)=370.208    |
 | E(IMPR)=67.798     E(VDW )=16.577     E(CDIH)=39.486     E(NOE )=17.748     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1557.704        E(kin)=819.107       temperature=1021.544   |
 | Etotal =738.597    grad(E)=66.322     E(BOND)=272.835    E(ANGL)=339.442    |
 | E(IMPR)=64.577     E(VDW )=16.490     E(CDIH)=29.055     E(NOE )=16.198     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1586.270        E(kin)=813.101       temperature=1014.055   |
 | Etotal =773.168    grad(E)=66.418     E(BOND)=292.224    E(ANGL)=348.098    |
 | E(IMPR)=80.168     E(VDW )=15.974     E(CDIH)=21.598     E(NOE )=15.106     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1564.329        E(kin)=757.423       temperature=944.616    |
 | Etotal =806.907    grad(E)=68.217     E(BOND)=284.953    E(ANGL)=378.636    |
 | E(IMPR)=86.417     E(VDW )=16.699     E(CDIH)=25.026     E(NOE )=15.176     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1583.399        E(kin)=787.260       temperature=981.827    |
 | Etotal =796.139    grad(E)=70.265     E(BOND)=276.160    E(ANGL)=374.489    |
 | E(IMPR)=80.150     E(VDW )=15.992     E(CDIH)=37.348     E(NOE )=12.000     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1588.869        E(kin)=790.450       temperature=985.805    |
 | Etotal =798.419    grad(E)=66.310     E(BOND)=295.992    E(ANGL)=363.925    |
 | E(IMPR)=67.367     E(VDW )=16.924     E(CDIH)=42.937     E(NOE )=11.274     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1560.440        E(kin)=848.284       temperature=1057.932   |
 | Etotal =712.157    grad(E)=63.389     E(BOND)=239.407    E(ANGL)=346.017    |
 | E(IMPR)=62.646     E(VDW )=13.899     E(CDIH)=43.756     E(NOE )=6.431      |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1560.720        E(kin)=776.014       temperature=967.802    |
 | Etotal =784.706    grad(E)=65.414     E(BOND)=271.473    E(ANGL)=369.249    |
 | E(IMPR)=85.635     E(VDW )=13.758     E(CDIH)=29.436     E(NOE )=15.155     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1609.123        E(kin)=788.753       temperature=983.689    |
 | Etotal =820.370    grad(E)=69.439     E(BOND)=301.187    E(ANGL)=391.996    |
 | E(IMPR)=72.248     E(VDW )=14.233     E(CDIH)=27.927     E(NOE )=12.780     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1582.626        E(kin)=788.082       temperature=982.852    |
 | Etotal =794.544    grad(E)=66.034     E(BOND)=237.146    E(ANGL)=422.447    |
 | E(IMPR)=80.479     E(VDW )=16.873     E(CDIH)=27.869     E(NOE )=9.730      |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1582.102        E(kin)=839.486       temperature=1046.960   |
 | Etotal =742.616    grad(E)=64.670     E(BOND)=265.917    E(ANGL)=341.105    |
 | E(IMPR)=60.615     E(VDW )=19.608     E(CDIH)=36.209     E(NOE )=19.162     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1613.431        E(kin)=740.578       temperature=923.607    |
 | Etotal =872.854    grad(E)=70.227     E(BOND)=300.233    E(ANGL)=392.445    |
 | E(IMPR)=96.703     E(VDW )=22.329     E(CDIH)=33.828     E(NOE )=27.316     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1626.171        E(kin)=824.789       temperature=1028.632   |
 | Etotal =801.382    grad(E)=65.088     E(BOND)=274.304    E(ANGL)=376.284    |
 | E(IMPR)=64.351     E(VDW )=22.127     E(CDIH)=28.141     E(NOE )=36.174     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1592.594        E(kin)=796.109       temperature=992.863    |
 | Etotal =796.485    grad(E)=67.590     E(BOND)=269.772    E(ANGL)=392.212    |
 | E(IMPR)=74.682     E(VDW )=19.005     E(CDIH)=26.079     E(NOE )=14.735     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1579.111        E(kin)=812.086       temperature=1012.789   |
 | Etotal =767.025    grad(E)=67.266     E(BOND)=282.998    E(ANGL)=349.995    |
 | E(IMPR)=73.236     E(VDW )=18.294     E(CDIH)=30.237     E(NOE )=12.265     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1592.448        E(kin)=812.937       temperature=1013.851   |
 | Etotal =779.511    grad(E)=65.069     E(BOND)=263.596    E(ANGL)=363.253    |
 | E(IMPR)=85.879     E(VDW )=17.109     E(CDIH)=33.568     E(NOE )=16.105     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1604.663        E(kin)=809.001       temperature=1008.941   |
 | Etotal =795.662    grad(E)=67.030     E(BOND)=259.243    E(ANGL)=395.325    |
 | E(IMPR)=84.076     E(VDW )=14.780     E(CDIH)=28.644     E(NOE )=13.593     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1589.969        E(kin)=796.989       temperature=993.960    |
 | Etotal =792.980    grad(E)=67.093     E(BOND)=266.972    E(ANGL)=400.158    |
 | E(IMPR)=69.603     E(VDW )=15.395     E(CDIH)=33.059     E(NOE )=7.792      |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1609.102        E(kin)=808.185       temperature=1007.924   |
 | Etotal =800.916    grad(E)=68.846     E(BOND)=275.942    E(ANGL)=387.428    |
 | E(IMPR)=73.343     E(VDW )=16.659     E(CDIH)=31.543     E(NOE )=16.002     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1616.047        E(kin)=816.640       temperature=1018.468   |
 | Etotal =799.407    grad(E)=66.950     E(BOND)=284.025    E(ANGL)=368.629    |
 | E(IMPR)=79.999     E(VDW )=18.079     E(CDIH)=28.635     E(NOE )=20.040     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1633.639        E(kin)=783.794       temperature=977.505    |
 | Etotal =849.845    grad(E)=67.883     E(BOND)=291.964    E(ANGL)=410.779    |
 | E(IMPR)=75.249     E(VDW )=18.168     E(CDIH)=28.993     E(NOE )=24.691     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1627.777        E(kin)=843.588       temperature=1052.077   |
 | Etotal =784.189    grad(E)=63.523     E(BOND)=264.465    E(ANGL)=368.719    |
 | E(IMPR)=76.410     E(VDW )=17.428     E(CDIH)=34.226     E(NOE )=22.941     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1607.778        E(kin)=804.641       temperature=1003.504   |
 | Etotal =803.137    grad(E)=64.397     E(BOND)=276.768    E(ANGL)=360.528    |
 | E(IMPR)=85.356     E(VDW )=18.427     E(CDIH)=39.376     E(NOE )=22.683     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1618.650        E(kin)=737.228       temperature=919.430    |
 | Etotal =881.422    grad(E)=70.246     E(BOND)=292.867    E(ANGL)=419.527    |
 | E(IMPR)=81.749     E(VDW )=18.111     E(CDIH)=42.500     E(NOE )=26.667     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1625.161        E(kin)=846.278       temperature=1055.431   |
 | Etotal =778.883    grad(E)=65.531     E(BOND)=262.687    E(ANGL)=354.361    |
 | E(IMPR)=68.172     E(VDW )=18.939     E(CDIH)=46.724     E(NOE )=27.999     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1624.808        E(kin)=781.838       temperature=975.065    |
 | Etotal =842.971    grad(E)=67.184     E(BOND)=307.466    E(ANGL)=356.035    |
 | E(IMPR)=95.842     E(VDW )=18.092     E(CDIH)=42.333     E(NOE )=23.203     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1606.137        E(kin)=806.370       temperature=1005.660   |
 | Etotal =799.767    grad(E)=66.116     E(BOND)=279.695    E(ANGL)=375.030    |
 | E(IMPR)=94.151     E(VDW )=17.297     E(CDIH)=24.933     E(NOE )=8.661      |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1607.607        E(kin)=832.422       temperature=1038.151   |
 | Etotal =775.185    grad(E)=65.649     E(BOND)=277.197    E(ANGL)=342.753    |
 | E(IMPR)=83.250     E(VDW )=16.259     E(CDIH)=35.059     E(NOE )=20.668     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1601.579        E(kin)=786.261       temperature=980.581    |
 | Etotal =815.319    grad(E)=67.641     E(BOND)=302.803    E(ANGL)=352.087    |
 | E(IMPR)=92.471     E(VDW )=15.403     E(CDIH)=39.841     E(NOE )=12.714     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1617.062        E(kin)=807.261       temperature=1006.771   |
 | Etotal =809.801    grad(E)=67.622     E(BOND)=292.258    E(ANGL)=400.213    |
 | E(IMPR)=55.773     E(VDW )=16.747     E(CDIH)=27.791     E(NOE )=17.019     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1597.457        E(kin)=830.782       temperature=1036.106   |
 | Etotal =766.675    grad(E)=66.151     E(BOND)=236.976    E(ANGL)=374.680    |
 | E(IMPR)=79.222     E(VDW )=15.456     E(CDIH)=29.926     E(NOE )=30.415     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1619.330        E(kin)=827.431       temperature=1031.926   |
 | Etotal =791.899    grad(E)=65.264     E(BOND)=264.757    E(ANGL)=391.294    |
 | E(IMPR)=76.142     E(VDW )=16.029     E(CDIH)=30.561     E(NOE )=13.116     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1599.124        E(kin)=818.767       temperature=1021.121   |
 | Etotal =780.357    grad(E)=65.448     E(BOND)=257.592    E(ANGL)=392.867    |
 | E(IMPR)=71.300     E(VDW )=16.549     E(CDIH)=35.583     E(NOE )=6.466      |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1610.233        E(kin)=778.690       temperature=971.139    |
 | Etotal =831.543    grad(E)=67.825     E(BOND)=276.467    E(ANGL)=407.751    |
 | E(IMPR)=80.726     E(VDW )=18.421     E(CDIH)=35.953     E(NOE )=12.226     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1626.283        E(kin)=834.035       temperature=1040.162   |
 | Etotal =792.249    grad(E)=69.158     E(BOND)=299.780    E(ANGL)=349.674    |
 | E(IMPR)=63.902     E(VDW )=19.713     E(CDIH)=38.686     E(NOE )=20.494     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1632.268        E(kin)=818.958       temperature=1021.360   |
 | Etotal =813.310    grad(E)=69.254     E(BOND)=290.460    E(ANGL)=353.831    |
 | E(IMPR)=87.466     E(VDW )=21.686     E(CDIH)=38.980     E(NOE )=20.886     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1634.947        E(kin)=813.011       temperature=1013.942   |
 | Etotal =821.936    grad(E)=69.565     E(BOND)=296.512    E(ANGL)=366.591    |
 | E(IMPR)=89.049     E(VDW )=21.024     E(CDIH)=29.137     E(NOE )=19.623     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1648.109        E(kin)=799.519       temperature=997.116    |
 | Etotal =848.590    grad(E)=67.037     E(BOND)=257.700    E(ANGL)=422.624    |
 | E(IMPR)=105.119    E(VDW )=19.853     E(CDIH)=31.450     E(NOE )=11.845     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1649.864        E(kin)=772.631       temperature=963.582    |
 | Etotal =877.234    grad(E)=71.097     E(BOND)=300.592    E(ANGL)=419.950    |
 | E(IMPR)=88.104     E(VDW )=20.753     E(CDIH)=40.968     E(NOE )=6.866      |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1648.627        E(kin)=845.977       temperature=1055.056   |
 | Etotal =802.649    grad(E)=69.822     E(BOND)=297.607    E(ANGL)=357.492    |
 | E(IMPR)=63.581     E(VDW )=21.604     E(CDIH)=50.381     E(NOE )=11.985     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1629.985        E(kin)=782.785       temperature=976.247    |
 | Etotal =847.199    grad(E)=69.588     E(BOND)=281.334    E(ANGL)=416.649    |
 | E(IMPR)=65.104     E(VDW )=21.900     E(CDIH)=47.286     E(NOE )=14.925     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1605.715        E(kin)=813.393       temperature=1014.419   |
 | Etotal =792.321    grad(E)=69.121     E(BOND)=300.049    E(ANGL)=341.647    |
 | E(IMPR)=69.116     E(VDW )=20.870     E(CDIH)=37.216     E(NOE )=23.424     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1614.130        E(kin)=794.330       temperature=990.644    |
 | Etotal =819.800    grad(E)=68.865     E(BOND)=299.737    E(ANGL)=377.469    |
 | E(IMPR)=79.713     E(VDW )=18.314     E(CDIH)=35.934     E(NOE )=8.632      |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1587.701        E(kin)=827.778       temperature=1032.359   |
 | Etotal =759.923    grad(E)=65.487     E(BOND)=292.367    E(ANGL)=328.425    |
 | E(IMPR)=70.122     E(VDW )=18.767     E(CDIH)=33.822     E(NOE )=16.420     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1607.898        E(kin)=761.831       temperature=950.113    |
 | Etotal =846.068    grad(E)=69.094     E(BOND)=277.196    E(ANGL)=421.965    |
 | E(IMPR)=82.137     E(VDW )=17.706     E(CDIH)=28.548     E(NOE )=18.516     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1605.493        E(kin)=808.716       temperature=1008.586   |
 | Etotal =796.776    grad(E)=67.779     E(BOND)=264.524    E(ANGL)=403.141    |
 | E(IMPR)=75.538     E(VDW )=16.170     E(CDIH)=30.768     E(NOE )=6.635      |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1591.142        E(kin)=820.499       temperature=1023.281   |
 | Etotal =770.644    grad(E)=63.214     E(BOND)=271.020    E(ANGL)=354.115    |
 | E(IMPR)=78.690     E(VDW )=14.719     E(CDIH)=23.595     E(NOE )=28.504     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1588.954        E(kin)=782.656       temperature=976.086    |
 | Etotal =806.298    grad(E)=66.981     E(BOND)=285.343    E(ANGL)=372.956    |
 | E(IMPR)=73.758     E(VDW )=16.763     E(CDIH)=20.684     E(NOE )=36.793     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1599.638        E(kin)=799.297       temperature=996.839    |
 | Etotal =800.340    grad(E)=68.927     E(BOND)=277.375    E(ANGL)=397.105    |
 | E(IMPR)=72.582     E(VDW )=16.057     E(CDIH)=21.777     E(NOE )=15.443     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1602.005        E(kin)=834.533       temperature=1040.783   |
 | Etotal =767.472    grad(E)=66.996     E(BOND)=287.809    E(ANGL)=342.728    |
 | E(IMPR)=69.231     E(VDW )=15.777     E(CDIH)=31.020     E(NOE )=20.906     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1600.873        E(kin)=812.199       temperature=1012.930   |
 | Etotal =788.674    grad(E)=66.154     E(BOND)=298.116    E(ANGL)=347.388    |
 | E(IMPR)=75.299     E(VDW )=14.388     E(CDIH)=41.493     E(NOE )=11.990     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1609.240        E(kin)=817.056       temperature=1018.987   |
 | Etotal =792.184    grad(E)=66.014     E(BOND)=274.475    E(ANGL)=368.791    |
 | E(IMPR)=83.276     E(VDW )=14.485     E(CDIH)=36.297     E(NOE )=14.860     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1616.848        E(kin)=774.175       temperature=965.508    |
 | Etotal =842.674    grad(E)=69.377     E(BOND)=290.408    E(ANGL)=405.827    |
 | E(IMPR)=87.529     E(VDW )=14.658     E(CDIH)=34.602     E(NOE )=9.650      |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1587.887        E(kin)=771.083       temperature=961.653    |
 | Etotal =816.803    grad(E)=65.987     E(BOND)=264.952    E(ANGL)=412.649    |
 | E(IMPR)=79.340     E(VDW )=15.094     E(CDIH)=35.704     E(NOE )=9.065      |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1618.501        E(kin)=754.789       temperature=941.331    |
 | Etotal =863.712    grad(E)=71.390     E(BOND)=288.190    E(ANGL)=419.456    |
 | E(IMPR)=84.080     E(VDW )=17.408     E(CDIH)=36.227     E(NOE )=18.351     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1619.234        E(kin)=822.583       temperature=1025.880   |
 | Etotal =796.651    grad(E)=65.060     E(BOND)=242.972    E(ANGL)=386.589    |
 | E(IMPR)=91.233     E(VDW )=17.385     E(CDIH)=29.761     E(NOE )=28.710     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2989.106        E(kin)=800.361       temperature=998.165    |
 | Etotal =2188.746   grad(E)=157.872    E(BOND)=287.642    E(ANGL)=973.606    |
 | E(IMPR)=865.464    E(VDW )=16.899     E(CDIH)=28.528     E(NOE )=16.607     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1819.144        E(kin)=821.634       temperature=1024.697   |
 | Etotal =997.510    grad(E)=108.314    E(BOND)=304.932    E(ANGL)=410.506    |
 | E(IMPR)=211.332    E(VDW )=17.895     E(CDIH)=32.635     E(NOE )=20.210     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1749.688        E(kin)=794.379       temperature=990.705    |
 | Etotal =955.309    grad(E)=106.592    E(BOND)=266.765    E(ANGL)=444.458    |
 | E(IMPR)=172.802    E(VDW )=17.662     E(CDIH)=32.837     E(NOE )=20.785     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1730.022        E(kin)=759.932       temperature=947.745    |
 | Etotal =970.090    grad(E)=99.293     E(BOND)=302.536    E(ANGL)=417.355    |
 | E(IMPR)=176.567    E(VDW )=16.871     E(CDIH)=26.942     E(NOE )=29.820     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1729.617        E(kin)=859.655       temperature=1072.114   |
 | Etotal =869.963    grad(E)=99.960     E(BOND)=237.391    E(ANGL)=423.777    |
 | E(IMPR)=139.400    E(VDW )=16.899     E(CDIH)=29.605     E(NOE )=22.891     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1769.116        E(kin)=779.494       temperature=972.142    |
 | Etotal =989.622    grad(E)=107.799    E(BOND)=294.934    E(ANGL)=464.658    |
 | E(IMPR)=150.957    E(VDW )=17.102     E(CDIH)=37.049     E(NOE )=24.923     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1749.256        E(kin)=744.209       temperature=928.136    |
 | Etotal =1005.047   grad(E)=107.941    E(BOND)=318.299    E(ANGL)=474.175    |
 | E(IMPR)=144.162    E(VDW )=16.138     E(CDIH)=27.430     E(NOE )=24.843     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1732.996        E(kin)=816.121       temperature=1017.822   |
 | Etotal =916.875    grad(E)=101.792    E(BOND)=277.476    E(ANGL)=459.404    |
 | E(IMPR)=114.244    E(VDW )=16.347     E(CDIH)=37.920     E(NOE )=11.484     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1734.867        E(kin)=758.944       temperature=946.513    |
 | Etotal =975.923    grad(E)=105.032    E(BOND)=317.562    E(ANGL)=423.306    |
 | E(IMPR)=164.385    E(VDW )=16.387     E(CDIH)=36.480     E(NOE )=17.802     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1753.546        E(kin)=770.437       temperature=960.846    |
 | Etotal =983.109    grad(E)=108.159    E(BOND)=294.085    E(ANGL)=471.663    |
 | E(IMPR)=151.809    E(VDW )=15.136     E(CDIH)=34.292     E(NOE )=16.124     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1734.598        E(kin)=788.335       temperature=983.167    |
 | Etotal =946.264    grad(E)=107.119    E(BOND)=309.447    E(ANGL)=399.918    |
 | E(IMPR)=171.219    E(VDW )=15.930     E(CDIH)=33.225     E(NOE )=16.525     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1734.401        E(kin)=774.166       temperature=965.497    |
 | Etotal =960.235    grad(E)=106.390    E(BOND)=313.214    E(ANGL)=413.667    |
 | E(IMPR)=169.620    E(VDW )=16.125     E(CDIH)=26.024     E(NOE )=21.586     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1724.221        E(kin)=808.266       temperature=1008.025   |
 | Etotal =915.955    grad(E)=106.140    E(BOND)=313.604    E(ANGL)=406.350    |
 | E(IMPR)=139.553    E(VDW )=15.971     E(CDIH)=25.469     E(NOE )=15.008     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1714.448        E(kin)=802.766       temperature=1001.166   |
 | Etotal =911.682    grad(E)=97.713     E(BOND)=304.841    E(ANGL)=403.906    |
 | E(IMPR)=130.173    E(VDW )=15.910     E(CDIH)=28.364     E(NOE )=28.486     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1739.867        E(kin)=848.999       temperature=1058.825   |
 | Etotal =890.868    grad(E)=102.639    E(BOND)=294.398    E(ANGL)=407.499    |
 | E(IMPR)=131.186    E(VDW )=15.820     E(CDIH)=26.362     E(NOE )=15.602     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1712.868        E(kin)=790.014       temperature=985.262    |
 | Etotal =922.854    grad(E)=105.087    E(BOND)=286.072    E(ANGL)=431.683    |
 | E(IMPR)=137.619    E(VDW )=17.317     E(CDIH)=28.596     E(NOE )=21.568     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1728.662        E(kin)=780.027       temperature=972.806    |
 | Etotal =948.636    grad(E)=99.192     E(BOND)=320.641    E(ANGL)=390.856    |
 | E(IMPR)=159.738    E(VDW )=18.949     E(CDIH)=34.452     E(NOE )=24.000     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1740.812        E(kin)=839.620       temperature=1047.127   |
 | Etotal =901.192    grad(E)=97.894     E(BOND)=290.517    E(ANGL)=413.515    |
 | E(IMPR)=114.775    E(VDW )=17.279     E(CDIH)=38.851     E(NOE )=26.256     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1740.612        E(kin)=800.858       temperature=998.786    |
 | Etotal =939.754    grad(E)=101.987    E(BOND)=274.740    E(ANGL)=439.124    |
 | E(IMPR)=155.879    E(VDW )=15.931     E(CDIH)=29.425     E(NOE )=24.653     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1726.872        E(kin)=840.747       temperature=1048.534   |
 | Etotal =886.125    grad(E)=97.763     E(BOND)=278.062    E(ANGL)=430.767    |
 | E(IMPR)=127.692    E(VDW )=15.701     E(CDIH)=23.935     E(NOE )=9.968      |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1719.702        E(kin)=823.701       temperature=1027.274   |
 | Etotal =896.001    grad(E)=97.243     E(BOND)=265.968    E(ANGL)=435.894    |
 | E(IMPR)=129.499    E(VDW )=16.212     E(CDIH)=29.467     E(NOE )=18.960     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1735.933        E(kin)=809.425       temperature=1009.470   |
 | Etotal =926.508    grad(E)=107.502    E(BOND)=267.684    E(ANGL)=430.077    |
 | E(IMPR)=157.014    E(VDW )=17.658     E(CDIH)=31.500     E(NOE )=22.576     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1737.294        E(kin)=797.193       temperature=994.215    |
 | Etotal =940.101    grad(E)=100.857    E(BOND)=306.131    E(ANGL)=430.208    |
 | E(IMPR)=142.027    E(VDW )=18.825     E(CDIH)=24.741     E(NOE )=18.169     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1713.212        E(kin)=816.505       temperature=1018.300   |
 | Etotal =896.707    grad(E)=97.927     E(BOND)=270.081    E(ANGL)=431.004    |
 | E(IMPR)=130.215    E(VDW )=17.779     E(CDIH)=19.624     E(NOE )=28.003     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1719.443        E(kin)=823.029       temperature=1026.436   |
 | Etotal =896.414    grad(E)=99.273     E(BOND)=265.021    E(ANGL)=454.866    |
 | E(IMPR)=118.019    E(VDW )=18.821     E(CDIH)=21.910     E(NOE )=17.777     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1699.538        E(kin)=833.132       temperature=1039.036   |
 | Etotal =866.407    grad(E)=93.466     E(BOND)=318.298    E(ANGL)=382.712    |
 | E(IMPR)=97.585     E(VDW )=19.972     E(CDIH)=25.697     E(NOE )=22.142     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1717.606        E(kin)=790.422       temperature=985.770    |
 | Etotal =927.184    grad(E)=103.631    E(BOND)=287.768    E(ANGL)=426.759    |
 | E(IMPR)=140.276    E(VDW )=19.299     E(CDIH)=30.052     E(NOE )=23.030     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1730.444        E(kin)=763.874       temperature=952.662    |
 | Etotal =966.570    grad(E)=100.505    E(BOND)=357.106    E(ANGL)=408.072    |
 | E(IMPR)=129.233    E(VDW )=19.099     E(CDIH)=32.998     E(NOE )=20.061     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1731.780        E(kin)=836.820       temperature=1043.635   |
 | Etotal =894.960    grad(E)=100.452    E(BOND)=326.901    E(ANGL)=364.583    |
 | E(IMPR)=147.219    E(VDW )=18.437     E(CDIH)=26.818     E(NOE )=11.001     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1725.573        E(kin)=799.364       temperature=996.922    |
 | Etotal =926.209    grad(E)=102.998    E(BOND)=307.591    E(ANGL)=423.910    |
 | E(IMPR)=133.031    E(VDW )=17.630     E(CDIH)=24.934     E(NOE )=19.114     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1733.021        E(kin)=837.106       temperature=1043.992   |
 | Etotal =895.915    grad(E)=100.624    E(BOND)=293.888    E(ANGL)=410.726    |
 | E(IMPR)=115.714    E(VDW )=17.907     E(CDIH)=31.026     E(NOE )=26.654     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1719.040        E(kin)=827.995       temperature=1032.630   |
 | Etotal =891.045    grad(E)=96.891     E(BOND)=281.989    E(ANGL)=395.067    |
 | E(IMPR)=146.617    E(VDW )=17.299     E(CDIH)=24.460     E(NOE )=25.613     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1735.264        E(kin)=844.540       temperature=1053.264   |
 | Etotal =890.724    grad(E)=101.442    E(BOND)=280.588    E(ANGL)=403.782    |
 | E(IMPR)=136.678    E(VDW )=17.082     E(CDIH)=29.338     E(NOE )=23.255     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1721.088        E(kin)=829.333       temperature=1034.298   |
 | Etotal =891.756    grad(E)=96.877     E(BOND)=318.823    E(ANGL)=397.489    |
 | E(IMPR)=113.326    E(VDW )=16.182     E(CDIH)=32.797     E(NOE )=13.139     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1731.710        E(kin)=783.547       temperature=977.197    |
 | Etotal =948.163    grad(E)=102.442    E(BOND)=325.454    E(ANGL)=440.330    |
 | E(IMPR)=110.800    E(VDW )=15.330     E(CDIH)=36.793     E(NOE )=19.457     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1742.163        E(kin)=764.061       temperature=952.895    |
 | Etotal =978.102    grad(E)=102.773    E(BOND)=368.863    E(ANGL)=426.647    |
 | E(IMPR)=108.087    E(VDW )=15.738     E(CDIH)=27.301     E(NOE )=31.466     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1718.118        E(kin)=818.469       temperature=1020.749   |
 | Etotal =899.650    grad(E)=100.019    E(BOND)=282.505    E(ANGL)=436.231    |
 | E(IMPR)=121.367    E(VDW )=16.365     E(CDIH)=31.207     E(NOE )=11.975     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1714.235        E(kin)=853.893       temperature=1064.928   |
 | Etotal =860.341    grad(E)=97.599     E(BOND)=317.984    E(ANGL)=384.623    |
 | E(IMPR)=89.191     E(VDW )=16.494     E(CDIH)=27.651     E(NOE )=24.397     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1718.460        E(kin)=833.597       temperature=1039.617   |
 | Etotal =884.863    grad(E)=99.502     E(BOND)=265.258    E(ANGL)=441.463    |
 | E(IMPR)=109.613    E(VDW )=16.613     E(CDIH)=26.960     E(NOE )=24.955     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1723.457        E(kin)=799.899       temperature=997.589    |
 | Etotal =923.559    grad(E)=100.778    E(BOND)=323.778    E(ANGL)=416.975    |
 | E(IMPR)=119.055    E(VDW )=15.341     E(CDIH)=32.380     E(NOE )=16.029     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1746.172        E(kin)=798.394       temperature=995.713    |
 | Etotal =947.778    grad(E)=100.772    E(BOND)=321.450    E(ANGL)=439.902    |
 | E(IMPR)=116.004    E(VDW )=15.189     E(CDIH)=33.506     E(NOE )=21.728     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1734.151        E(kin)=768.256       temperature=958.126    |
 | Etotal =965.895    grad(E)=102.053    E(BOND)=302.831    E(ANGL)=485.819    |
 | E(IMPR)=115.772    E(VDW )=14.711     E(CDIH)=31.005     E(NOE )=15.757     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1734.749        E(kin)=778.091       temperature=970.392    |
 | Etotal =956.658    grad(E)=100.856    E(BOND)=294.630    E(ANGL)=489.062    |
 | E(IMPR)=103.820    E(VDW )=14.412     E(CDIH)=27.529     E(NOE )=27.204     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1742.762        E(kin)=833.948       temperature=1040.054   |
 | Etotal =908.813    grad(E)=99.204     E(BOND)=309.384    E(ANGL)=394.081    |
 | E(IMPR)=123.791    E(VDW )=13.922     E(CDIH)=36.719     E(NOE )=30.916     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1741.485        E(kin)=811.796       temperature=1012.428   |
 | Etotal =929.688    grad(E)=99.306     E(BOND)=308.815    E(ANGL)=464.953    |
 | E(IMPR)=94.746     E(VDW )=14.055     E(CDIH)=28.758     E(NOE )=18.361     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1720.000        E(kin)=790.137       temperature=985.415    |
 | Etotal =929.863    grad(E)=105.446    E(BOND)=353.874    E(ANGL)=435.930    |
 | E(IMPR)=77.293     E(VDW )=13.933     E(CDIH)=27.224     E(NOE )=21.608     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1729.589        E(kin)=824.213       temperature=1027.912   |
 | Etotal =905.377    grad(E)=99.315     E(BOND)=286.810    E(ANGL)=452.630    |
 | E(IMPR)=101.814    E(VDW )=13.666     E(CDIH)=33.389     E(NOE )=17.067     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1699.125        E(kin)=816.071       temperature=1017.759   |
 | Etotal =883.054    grad(E)=98.918     E(BOND)=269.465    E(ANGL)=447.219    |
 | E(IMPR)=109.128    E(VDW )=14.544     E(CDIH)=33.925     E(NOE )=8.773      |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1744.570        E(kin)=820.100       temperature=1022.784   |
 | Etotal =924.469    grad(E)=100.260    E(BOND)=297.342    E(ANGL)=436.622    |
 | E(IMPR)=115.215    E(VDW )=16.098     E(CDIH)=38.453     E(NOE )=20.739     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1727.397        E(kin)=803.766       temperature=1002.412   |
 | Etotal =923.632    grad(E)=93.137     E(BOND)=306.078    E(ANGL)=426.417    |
 | E(IMPR)=103.223    E(VDW )=13.589     E(CDIH)=43.524     E(NOE )=30.800     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1740.753        E(kin)=834.698       temperature=1040.989   |
 | Etotal =906.056    grad(E)=98.720     E(BOND)=330.620    E(ANGL)=377.662    |
 | E(IMPR)=121.056    E(VDW )=14.252     E(CDIH)=40.800     E(NOE )=21.666     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1736.168        E(kin)=824.244       temperature=1027.952   |
 | Etotal =911.924    grad(E)=99.916     E(BOND)=304.594    E(ANGL)=407.350    |
 | E(IMPR)=123.846    E(VDW )=15.168     E(CDIH)=36.378     E(NOE )=24.588     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1715.671        E(kin)=839.237       temperature=1046.650   |
 | Etotal =876.433    grad(E)=97.839     E(BOND)=294.814    E(ANGL)=424.651    |
 | E(IMPR)=98.131     E(VDW )=14.446     E(CDIH)=33.925     E(NOE )=10.467     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1727.108        E(kin)=798.646       temperature=996.028    |
 | Etotal =928.462    grad(E)=102.739    E(BOND)=312.565    E(ANGL)=442.175    |
 | E(IMPR)=113.317    E(VDW )=14.033     E(CDIH)=32.027     E(NOE )=14.345     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1713.470        E(kin)=797.828       temperature=995.006    |
 | Etotal =915.643    grad(E)=99.864     E(BOND)=289.405    E(ANGL)=422.508    |
 | E(IMPR)=131.945    E(VDW )=16.761     E(CDIH)=35.595     E(NOE )=19.428     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1717.508        E(kin)=786.325       temperature=980.661    |
 | Etotal =931.183    grad(E)=98.598     E(BOND)=307.090    E(ANGL)=441.576    |
 | E(IMPR)=101.662    E(VDW )=15.330     E(CDIH)=47.388     E(NOE )=18.137     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1711.618        E(kin)=823.043       temperature=1026.454   |
 | Etotal =888.575    grad(E)=95.685     E(BOND)=297.844    E(ANGL)=422.759    |
 | E(IMPR)=103.015    E(VDW )=16.087     E(CDIH)=42.574     E(NOE )=6.296      |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1729.458        E(kin)=829.954       temperature=1035.073   |
 | Etotal =899.504    grad(E)=97.404     E(BOND)=306.913    E(ANGL)=399.582    |
 | E(IMPR)=115.774    E(VDW )=16.040     E(CDIH)=39.439     E(NOE )=21.756     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1712.773        E(kin)=852.147       temperature=1062.751   |
 | Etotal =860.626    grad(E)=92.366     E(BOND)=313.872    E(ANGL)=381.206    |
 | E(IMPR)=95.125     E(VDW )=16.228     E(CDIH)=32.297     E(NOE )=21.898     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1709.623        E(kin)=785.976       temperature=980.226    |
 | Etotal =923.647    grad(E)=101.063    E(BOND)=332.547    E(ANGL)=428.646    |
 | E(IMPR)=101.165    E(VDW )=13.510     E(CDIH)=26.627     E(NOE )=21.151     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1718.144        E(kin)=814.095       temperature=1015.294   |
 | Etotal =904.049    grad(E)=97.843     E(BOND)=296.954    E(ANGL)=426.400    |
 | E(IMPR)=118.400    E(VDW )=14.921     E(CDIH)=28.461     E(NOE )=18.914     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1717.663        E(kin)=826.569       temperature=1030.851   |
 | Etotal =891.094    grad(E)=94.998     E(BOND)=310.943    E(ANGL)=413.914    |
 | E(IMPR)=96.461     E(VDW )=15.117     E(CDIH)=28.335     E(NOE )=26.325     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1705.831        E(kin)=783.750       temperature=977.449    |
 | Etotal =922.081    grad(E)=94.104     E(BOND)=304.757    E(ANGL)=461.100    |
 | E(IMPR)=90.994     E(VDW )=15.203     E(CDIH)=24.519     E(NOE )=25.508     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1718.299        E(kin)=813.319       temperature=1014.326   |
 | Etotal =904.980    grad(E)=96.648     E(BOND)=320.441    E(ANGL)=416.600    |
 | E(IMPR)=103.148    E(VDW )=14.160     E(CDIH)=33.752     E(NOE )=16.878     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1713.269        E(kin)=812.487       temperature=1013.289   |
 | Etotal =900.781    grad(E)=98.994     E(BOND)=334.920    E(ANGL)=403.597    |
 | E(IMPR)=98.449     E(VDW )=16.117     E(CDIH)=38.359     E(NOE )=9.339      |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1733.471        E(kin)=774.001       temperature=965.291    |
 | Etotal =959.470    grad(E)=102.320    E(BOND)=293.813    E(ANGL)=473.816    |
 | E(IMPR)=113.360    E(VDW )=15.290     E(CDIH)=49.784     E(NOE )=13.407     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1715.136        E(kin)=758.109       temperature=945.471    |
 | Etotal =957.028    grad(E)=100.675    E(BOND)=308.443    E(ANGL)=457.490    |
 | E(IMPR)=127.829    E(VDW )=15.004     E(CDIH)=38.317     E(NOE )=9.946      |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1739.284        E(kin)=796.004       temperature=992.732    |
 | Etotal =943.280    grad(E)=101.305    E(BOND)=327.397    E(ANGL)=466.992    |
 | E(IMPR)=76.073     E(VDW )=13.875     E(CDIH)=38.414     E(NOE )=20.529     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1716.178        E(kin)=782.776       temperature=976.235    |
 | Etotal =933.402    grad(E)=100.757    E(BOND)=309.774    E(ANGL)=443.860    |
 | E(IMPR)=117.080    E(VDW )=14.276     E(CDIH)=32.384     E(NOE )=16.029     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1727.509        E(kin)=811.968       temperature=1012.642   |
 | Etotal =915.541    grad(E)=97.732     E(BOND)=324.581    E(ANGL)=413.155    |
 | E(IMPR)=121.158    E(VDW )=13.279     E(CDIH)=31.984     E(NOE )=11.383     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1701.240        E(kin)=829.219       temperature=1034.156   |
 | Etotal =872.021    grad(E)=95.937     E(BOND)=284.238    E(ANGL)=432.505    |
 | E(IMPR)=94.497     E(VDW )=12.805     E(CDIH)=28.435     E(NOE )=19.541     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1722.417        E(kin)=775.142       temperature=966.714    |
 | Etotal =947.274    grad(E)=102.020    E(BOND)=347.617    E(ANGL)=427.493    |
 | E(IMPR)=100.471    E(VDW )=12.971     E(CDIH)=31.738     E(NOE )=26.984     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1720.236        E(kin)=763.287       temperature=951.930    |
 | Etotal =956.949    grad(E)=104.999    E(BOND)=350.661    E(ANGL)=433.615    |
 | E(IMPR)=108.307    E(VDW )=13.332     E(CDIH)=28.447     E(NOE )=22.587     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1714.361        E(kin)=796.518       temperature=993.373    |
 | Etotal =917.843    grad(E)=103.236    E(BOND)=337.994    E(ANGL)=419.142    |
 | E(IMPR)=106.228    E(VDW )=12.871     E(CDIH)=24.849     E(NOE )=16.759     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1702.952        E(kin)=769.599       temperature=959.801    |
 | Etotal =933.353    grad(E)=103.060    E(BOND)=318.170    E(ANGL)=420.439    |
 | E(IMPR)=137.129    E(VDW )=13.677     E(CDIH)=28.493     E(NOE )=15.444     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1711.382        E(kin)=786.499       temperature=980.878    |
 | Etotal =924.884    grad(E)=104.564    E(BOND)=341.068    E(ANGL)=417.260    |
 | E(IMPR)=111.458    E(VDW )=11.891     E(CDIH)=25.194     E(NOE )=18.014     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1699.254        E(kin)=804.225       temperature=1002.985   |
 | Etotal =895.029    grad(E)=95.431     E(BOND)=316.258    E(ANGL)=429.583    |
 | E(IMPR)=96.605     E(VDW )=12.809     E(CDIH)=26.217     E(NOE )=13.557     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1733.979        E(kin)=808.020       temperature=1007.718   |
 | Etotal =925.958    grad(E)=102.668    E(BOND)=311.891    E(ANGL)=422.970    |
 | E(IMPR)=119.634    E(VDW )=12.520     E(CDIH)=39.516     E(NOE )=19.428     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1731.632        E(kin)=768.199       temperature=958.055    |
 | Etotal =963.434    grad(E)=106.675    E(BOND)=292.724    E(ANGL)=465.684    |
 | E(IMPR)=143.456    E(VDW )=13.241     E(CDIH)=35.488     E(NOE )=12.841     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1728.979        E(kin)=766.157       temperature=955.509    |
 | Etotal =962.821    grad(E)=103.567    E(BOND)=323.628    E(ANGL)=441.922    |
 | E(IMPR)=127.442    E(VDW )=13.942     E(CDIH)=31.081     E(NOE )=24.807     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1716.905        E(kin)=816.972       temperature=1018.883   |
 | Etotal =899.933    grad(E)=100.686    E(BOND)=319.276    E(ANGL)=400.346    |
 | E(IMPR)=126.268    E(VDW )=15.257     E(CDIH)=24.342     E(NOE )=14.445     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1692.476        E(kin)=828.670       temperature=1033.472   |
 | Etotal =863.806    grad(E)=98.579     E(BOND)=287.764    E(ANGL)=379.196    |
 | E(IMPR)=138.175    E(VDW )=16.558     E(CDIH)=26.949     E(NOE )=15.164     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1717.136        E(kin)=777.823       temperature=970.058    |
 | Etotal =939.313    grad(E)=100.536    E(BOND)=322.598    E(ANGL)=434.709    |
 | E(IMPR)=122.849    E(VDW )=15.786     E(CDIH)=24.581     E(NOE )=18.790     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1690.933        E(kin)=817.394       temperature=1019.408   |
 | Etotal =873.539    grad(E)=100.563    E(BOND)=308.402    E(ANGL)=402.319    |
 | E(IMPR)=102.836    E(VDW )=15.030     E(CDIH)=28.762     E(NOE )=16.190     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1718.570        E(kin)=851.385       temperature=1061.801   |
 | Etotal =867.185    grad(E)=101.837    E(BOND)=297.439    E(ANGL)=412.637    |
 | E(IMPR)=93.513     E(VDW )=15.429     E(CDIH)=32.362     E(NOE )=15.804     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1711.973        E(kin)=831.117       temperature=1036.524   |
 | Etotal =880.855    grad(E)=98.575     E(BOND)=282.641    E(ANGL)=405.690    |
 | E(IMPR)=126.511    E(VDW )=16.692     E(CDIH)=39.402     E(NOE )=9.920      |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1731.975        E(kin)=839.984       temperature=1047.582   |
 | Etotal =891.991    grad(E)=99.734     E(BOND)=319.540    E(ANGL)=391.641    |
 | E(IMPR)=116.934    E(VDW )=16.549     E(CDIH)=37.244     E(NOE )=10.083     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1719.794        E(kin)=758.858       temperature=946.405    |
 | Etotal =960.936    grad(E)=103.059    E(BOND)=335.428    E(ANGL)=441.677    |
 | E(IMPR)=117.808    E(VDW )=15.647     E(CDIH)=34.257     E(NOE )=16.120     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1725.368        E(kin)=797.564       temperature=994.678    |
 | Etotal =927.804    grad(E)=100.411    E(BOND)=311.111    E(ANGL)=438.536    |
 | E(IMPR)=120.847    E(VDW )=15.031     E(CDIH)=29.448     E(NOE )=12.830     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1725.779        E(kin)=817.044       temperature=1018.972   |
 | Etotal =908.735    grad(E)=97.577     E(BOND)=271.231    E(ANGL)=446.709    |
 | E(IMPR)=119.934    E(VDW )=17.205     E(CDIH)=31.027     E(NOE )=22.630     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1724.309        E(kin)=884.678       temperature=1103.321   |
 | Etotal =839.631    grad(E)=95.898     E(BOND)=283.489    E(ANGL)=360.956    |
 | E(IMPR)=133.324    E(VDW )=17.255     E(CDIH)=29.008     E(NOE )=15.600     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1705.751        E(kin)=836.528       temperature=1043.272   |
 | Etotal =869.223    grad(E)=95.281     E(BOND)=292.675    E(ANGL)=406.161    |
 | E(IMPR)=109.502    E(VDW )=16.224     E(CDIH)=23.633     E(NOE )=21.028     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1715.090        E(kin)=761.743       temperature=950.004    |
 | Etotal =953.347    grad(E)=96.529     E(BOND)=350.487    E(ANGL)=417.169    |
 | E(IMPR)=111.676    E(VDW )=14.923     E(CDIH)=35.274     E(NOE )=23.818     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1715.098        E(kin)=823.213       temperature=1026.666   |
 | Etotal =891.885    grad(E)=95.173     E(BOND)=280.967    E(ANGL)=455.222    |
 | E(IMPR)=93.990     E(VDW )=15.765     E(CDIH)=33.406     E(NOE )=12.536     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1710.359        E(kin)=816.982       temperature=1018.895   |
 | Etotal =893.377    grad(E)=95.606     E(BOND)=282.239    E(ANGL)=412.165    |
 | E(IMPR)=126.283    E(VDW )=16.769     E(CDIH)=38.504     E(NOE )=17.417     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1714.614        E(kin)=808.970       temperature=1008.902   |
 | Etotal =905.645    grad(E)=98.572     E(BOND)=283.415    E(ANGL)=444.057    |
 | E(IMPR)=113.326    E(VDW )=18.239     E(CDIH)=33.406     E(NOE )=13.202     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1725.620        E(kin)=772.009       temperature=962.807    |
 | Etotal =953.611    grad(E)=99.295     E(BOND)=339.330    E(ANGL)=426.719    |
 | E(IMPR)=124.057    E(VDW )=17.600     E(CDIH)=28.877     E(NOE )=17.028     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1709.551        E(kin)=810.841       temperature=1011.236   |
 | Etotal =898.710    grad(E)=97.976     E(BOND)=301.667    E(ANGL)=418.956    |
 | E(IMPR)=116.794    E(VDW )=16.598     E(CDIH)=26.097     E(NOE )=18.597     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1723.184        E(kin)=836.125       temperature=1042.769   |
 | Etotal =887.059    grad(E)=100.260    E(BOND)=305.362    E(ANGL)=409.295    |
 | E(IMPR)=106.082    E(VDW )=15.965     E(CDIH)=30.185     E(NOE )=20.170     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1698.406        E(kin)=826.701       temperature=1031.016   |
 | Etotal =871.705    grad(E)=98.368     E(BOND)=267.554    E(ANGL)=428.295    |
 | E(IMPR)=102.247    E(VDW )=17.266     E(CDIH)=41.645     E(NOE )=14.697     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1716.495        E(kin)=821.895       temperature=1025.022   |
 | Etotal =894.600    grad(E)=95.535     E(BOND)=322.285    E(ANGL)=363.773    |
 | E(IMPR)=132.863    E(VDW )=17.571     E(CDIH)=42.474     E(NOE )=15.635     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1718.906        E(kin)=815.884       temperature=1017.525   |
 | Etotal =903.023    grad(E)=99.515     E(BOND)=277.131    E(ANGL)=440.198    |
 | E(IMPR)=116.642    E(VDW )=16.331     E(CDIH)=32.949     E(NOE )=19.772     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1708.047        E(kin)=769.023       temperature=959.083    |
 | Etotal =939.024    grad(E)=98.823     E(BOND)=323.772    E(ANGL)=422.897    |
 | E(IMPR)=124.763    E(VDW )=15.823     E(CDIH)=30.910     E(NOE )=20.860     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1704.656        E(kin)=780.482       temperature=973.374    |
 | Etotal =924.174    grad(E)=98.589     E(BOND)=273.403    E(ANGL)=449.618    |
 | E(IMPR)=124.693    E(VDW )=17.306     E(CDIH)=35.105     E(NOE )=24.049     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1713.506        E(kin)=778.947       temperature=971.459    |
 | Etotal =934.559    grad(E)=99.206     E(BOND)=285.286    E(ANGL)=444.713    |
 | E(IMPR)=128.537    E(VDW )=17.516     E(CDIH)=41.058     E(NOE )=17.450     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1726.780        E(kin)=778.369       temperature=970.739    |
 | Etotal =948.411    grad(E)=101.184    E(BOND)=319.415    E(ANGL)=442.105    |
 | E(IMPR)=108.289    E(VDW )=16.846     E(CDIH)=39.977     E(NOE )=21.779     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1725.978        E(kin)=781.448       temperature=974.579    |
 | Etotal =944.531    grad(E)=100.165    E(BOND)=292.441    E(ANGL)=447.282    |
 | E(IMPR)=121.852    E(VDW )=16.524     E(CDIH)=42.661     E(NOE )=23.770     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1718.197        E(kin)=826.331       temperature=1030.555   |
 | Etotal =891.865    grad(E)=98.729     E(BOND)=285.559    E(ANGL)=418.453    |
 | E(IMPR)=113.553    E(VDW )=16.746     E(CDIH)=42.172     E(NOE )=15.383     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1704.662        E(kin)=806.260       temperature=1005.522   |
 | Etotal =898.403    grad(E)=97.127     E(BOND)=296.397    E(ANGL)=415.890    |
 | E(IMPR)=118.586    E(VDW )=15.717     E(CDIH)=37.877     E(NOE )=13.935     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1722.983        E(kin)=770.837       temperature=961.346    |
 | Etotal =952.146    grad(E)=103.707    E(BOND)=313.237    E(ANGL)=433.747    |
 | E(IMPR)=143.286    E(VDW )=15.542     E(CDIH)=34.139     E(NOE )=12.194     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1699.824        E(kin)=822.481       temperature=1025.753   |
 | Etotal =877.342    grad(E)=99.711     E(BOND)=289.380    E(ANGL)=401.709    |
 | E(IMPR)=121.628    E(VDW )=15.720     E(CDIH)=33.088     E(NOE )=15.816     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1729.351        E(kin)=794.869       temperature=991.317    |
 | Etotal =934.482    grad(E)=103.439    E(BOND)=296.654    E(ANGL)=431.950    |
 | E(IMPR)=135.127    E(VDW )=16.218     E(CDIH)=30.424     E(NOE )=24.109     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1694.789        E(kin)=801.133       temperature=999.129    |
 | Etotal =893.656    grad(E)=98.008     E(BOND)=289.120    E(ANGL)=428.795    |
 | E(IMPR)=117.536    E(VDW )=15.559     E(CDIH)=30.600     E(NOE )=12.047     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1699.024        E(kin)=868.119       temperature=1082.670   |
 | Etotal =830.905    grad(E)=96.080     E(BOND)=300.855    E(ANGL)=371.885    |
 | E(IMPR)=94.575     E(VDW )=16.124     E(CDIH)=36.939     E(NOE )=10.527     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1711.635        E(kin)=801.027       temperature=998.997    |
 | Etotal =910.608    grad(E)=100.528    E(BOND)=350.545    E(ANGL)=397.478    |
 | E(IMPR)=99.276     E(VDW )=16.225     E(CDIH)=36.652     E(NOE )=10.433     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1700.625        E(kin)=797.597       temperature=994.719    |
 | Etotal =903.028    grad(E)=100.160    E(BOND)=306.336    E(ANGL)=380.631    |
 | E(IMPR)=127.279    E(VDW )=16.746     E(CDIH)=39.002     E(NOE )=33.034     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1718.429        E(kin)=753.595       temperature=939.842    |
 | Etotal =964.834    grad(E)=101.171    E(BOND)=300.457    E(ANGL)=485.445    |
 | E(IMPR)=115.313    E(VDW )=17.883     E(CDIH)=31.110     E(NOE )=14.626     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1711.385        E(kin)=749.199       temperature=934.360    |
 | Etotal =962.186    grad(E)=104.680    E(BOND)=341.713    E(ANGL)=415.739    |
 | E(IMPR)=139.427    E(VDW )=19.039     E(CDIH)=33.666     E(NOE )=12.603     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1725.865        E(kin)=789.047       temperature=984.056    |
 | Etotal =936.818    grad(E)=102.882    E(BOND)=310.891    E(ANGL)=431.849    |
 | E(IMPR)=131.851    E(VDW )=19.807     E(CDIH)=25.755     E(NOE )=16.664     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1709.637        E(kin)=784.650       temperature=978.572    |
 | Etotal =924.987    grad(E)=101.183    E(BOND)=320.102    E(ANGL)=438.864    |
 | E(IMPR)=105.881    E(VDW )=21.304     E(CDIH)=24.618     E(NOE )=14.218     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1721.064        E(kin)=773.235       temperature=964.336    |
 | Etotal =947.829    grad(E)=102.297    E(BOND)=342.953    E(ANGL)=429.483    |
 | E(IMPR)=95.763     E(VDW )=21.879     E(CDIH)=21.843     E(NOE )=35.908     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1713.019        E(kin)=763.791       temperature=952.558    |
 | Etotal =949.228    grad(E)=100.036    E(BOND)=336.559    E(ANGL)=435.569    |
 | E(IMPR)=103.862    E(VDW )=20.372     E(CDIH)=20.947     E(NOE )=31.919     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1726.500        E(kin)=769.096       temperature=959.174    |
 | Etotal =957.403    grad(E)=100.593    E(BOND)=290.251    E(ANGL)=476.334    |
 | E(IMPR)=113.337    E(VDW )=19.958     E(CDIH)=30.786     E(NOE )=26.737     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1727.282        E(kin)=849.155       temperature=1059.020   |
 | Etotal =878.126    grad(E)=96.168     E(BOND)=309.165    E(ANGL)=390.004    |
 | E(IMPR)=108.299    E(VDW )=19.246     E(CDIH)=27.394     E(NOE )=24.018     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1696.676        E(kin)=803.793       temperature=1002.447   |
 | Etotal =892.882    grad(E)=98.487     E(BOND)=284.075    E(ANGL)=416.366    |
 | E(IMPR)=120.012    E(VDW )=17.600     E(CDIH)=26.638     E(NOE )=28.190     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1705.155        E(kin)=776.580       temperature=968.508    |
 | Etotal =928.575    grad(E)=102.362    E(BOND)=294.836    E(ANGL)=444.346    |
 | E(IMPR)=125.989    E(VDW )=15.508     E(CDIH)=31.769     E(NOE )=16.127     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1697.363        E(kin)=811.572       temperature=1012.148   |
 | Etotal =885.790    grad(E)=94.942     E(BOND)=289.977    E(ANGL)=407.972    |
 | E(IMPR)=115.336    E(VDW )=15.045     E(CDIH)=33.519     E(NOE )=23.940     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1735.433        E(kin)=851.476       temperature=1061.913   |
 | Etotal =883.958    grad(E)=95.571     E(BOND)=276.315    E(ANGL)=417.683    |
 | E(IMPR)=108.662    E(VDW )=14.935     E(CDIH)=31.992     E(NOE )=34.371     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1716.167        E(kin)=899.038       temperature=1121.230   |
 | Etotal =817.129    grad(E)=95.218     E(BOND)=231.625    E(ANGL)=404.521    |
 | E(IMPR)=104.515    E(VDW )=15.353     E(CDIH)=36.096     E(NOE )=25.019     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1724.589        E(kin)=793.790       temperature=989.971    |
 | Etotal =930.799    grad(E)=101.227    E(BOND)=318.928    E(ANGL)=446.927    |
 | E(IMPR)=98.796     E(VDW )=15.827     E(CDIH)=32.863     E(NOE )=17.459     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1732.966        E(kin)=799.104       temperature=996.598    |
 | Etotal =933.862    grad(E)=105.086    E(BOND)=334.291    E(ANGL)=412.662    |
 | E(IMPR)=107.017    E(VDW )=16.149     E(CDIH)=37.687     E(NOE )=26.055     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1725.227        E(kin)=829.595       temperature=1034.625   |
 | Etotal =895.632    grad(E)=101.315    E(BOND)=323.261    E(ANGL)=396.697    |
 | E(IMPR)=103.443    E(VDW )=18.113     E(CDIH)=36.192     E(NOE )=17.927     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1729.552        E(kin)=807.464       temperature=1007.025   |
 | Etotal =922.088    grad(E)=101.459    E(BOND)=320.930    E(ANGL)=428.280    |
 | E(IMPR)=104.655    E(VDW )=17.633     E(CDIH)=31.094     E(NOE )=19.496     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1706.341        E(kin)=812.212       temperature=1012.946   |
 | Etotal =894.129    grad(E)=97.164     E(BOND)=307.650    E(ANGL)=418.011    |
 | E(IMPR)=92.849     E(VDW )=16.857     E(CDIH)=38.239     E(NOE )=20.523     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3195.597        E(kin)=781.448       temperature=974.579    |
 | Etotal =2414.149   grad(E)=113.162    E(BOND)=298.748    E(ANGL)=461.788    |
 | E(IMPR)=111.331    E(VDW )=10.709     E(CDIH)=1517.617   E(NOE )=13.956     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1550.434        E(kin)=738.116       temperature=920.537    |
 | Etotal =812.319    grad(E)=75.414     E(BOND)=206.683    E(ANGL)=320.140    |
 | E(IMPR)=90.991     E(VDW )=12.863     E(CDIH)=111.172    E(NOE )=70.469     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968986     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1554.814        E(kin)=738.116       temperature=920.537    |
 | Etotal =816.698    grad(E)=75.413     E(BOND)=206.683    E(ANGL)=320.140    |
 | E(IMPR)=90.991     E(VDW )=17.243     E(CDIH)=111.172    E(NOE )=70.469     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1497.408        E(kin)=720.642       temperature=898.745    |
 | Etotal =776.766    grad(E)=71.390     E(BOND)=209.360    E(ANGL)=336.105    |
 | E(IMPR)=88.704     E(VDW )=16.056     E(CDIH)=30.013     E(NOE )=96.528     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.998605     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1502.963        E(kin)=720.642       temperature=898.745    |
 | Etotal =782.322    grad(E)=71.392     E(BOND)=209.360    E(ANGL)=336.105    |
 | E(IMPR)=88.704     E(VDW )=21.611     E(CDIH)=30.013     E(NOE )=96.528     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1379.583        E(kin)=678.880       temperature=846.661    |
 | Etotal =700.703    grad(E)=72.258     E(BOND)=175.318    E(ANGL)=334.617    |
 | E(IMPR)=60.894     E(VDW )=28.121     E(CDIH)=34.564     E(NOE )=67.188     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996072     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1389.436        E(kin)=678.880       temperature=846.661    |
 | Etotal =710.556    grad(E)=72.262     E(BOND)=175.318    E(ANGL)=334.617    |
 | E(IMPR)=60.894     E(VDW )=37.974     E(CDIH)=34.564     E(NOE )=67.188     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1358.524        E(kin)=650.527       temperature=811.302    |
 | Etotal =707.997    grad(E)=73.385     E(BOND)=169.271    E(ANGL)=334.961    |
 | E(IMPR)=74.615     E(VDW )=24.916     E(CDIH)=22.768     E(NOE )=81.466     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01413     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1366.662        E(kin)=650.527       temperature=811.302    |
 | Etotal =716.135    grad(E)=73.388     E(BOND)=169.271    E(ANGL)=334.961    |
 | E(IMPR)=74.615     E(VDW )=33.054     E(CDIH)=22.768     E(NOE )=81.466     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1290.574        E(kin)=589.499       temperature=735.191    |
 | Etotal =701.075    grad(E)=73.839     E(BOND)=197.927    E(ANGL)=298.809    |
 | E(IMPR)=85.132     E(VDW )=21.789     E(CDIH)=30.465     E(NOE )=66.953     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.980254     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1297.152        E(kin)=589.499       temperature=735.191    |
 | Etotal =707.652    grad(E)=73.848     E(BOND)=197.927    E(ANGL)=298.809    |
 | E(IMPR)=85.132     E(VDW )=28.366     E(CDIH)=30.465     E(NOE )=66.953     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1219.679        E(kin)=557.554       temperature=695.350    |
 | Etotal =662.125    grad(E)=74.205     E(BOND)=177.471    E(ANGL)=295.615    |
 | E(IMPR)=69.862     E(VDW )=27.976     E(CDIH)=30.154     E(NOE )=61.047     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993357     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1228.158        E(kin)=557.554       temperature=695.350    |
 | Etotal =670.604    grad(E)=74.208     E(BOND)=177.471    E(ANGL)=295.615    |
 | E(IMPR)=69.862     E(VDW )=36.455     E(CDIH)=30.154     E(NOE )=61.047     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1170.152        E(kin)=516.313       temperature=643.917    |
 | Etotal =653.839    grad(E)=69.433     E(BOND)=165.756    E(ANGL)=258.042    |
 | E(IMPR)=81.282     E(VDW )=26.292     E(CDIH)=18.441     E(NOE )=104.026    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990642     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1177.790        E(kin)=516.313       temperature=643.917    |
 | Etotal =661.477    grad(E)=69.441     E(BOND)=165.756    E(ANGL)=258.042    |
 | E(IMPR)=81.282     E(VDW )=33.930     E(CDIH)=18.441     E(NOE )=104.026    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1052.644        E(kin)=486.810       temperature=607.122    |
 | Etotal =565.834    grad(E)=68.077     E(BOND)=150.276    E(ANGL)=250.524    |
 | E(IMPR)=57.925     E(VDW )=23.185     E(CDIH)=26.541     E(NOE )=57.383     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01187     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1058.352        E(kin)=486.810       temperature=607.122    |
 | Etotal =571.542    grad(E)=68.082     E(BOND)=150.276    E(ANGL)=250.524    |
 | E(IMPR)=57.925     E(VDW )=28.893     E(CDIH)=26.541     E(NOE )=57.383     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=998.392         E(kin)=402.646       temperature=502.157    |
 | Etotal =595.747    grad(E)=69.874     E(BOND)=153.247    E(ANGL)=232.415    |
 | E(IMPR)=69.385     E(VDW )=25.161     E(CDIH)=21.322     E(NOE )=94.217     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.913013     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1004.298        E(kin)=402.646       temperature=502.157    |
 | Etotal =601.652    grad(E)=69.875     E(BOND)=153.247    E(ANGL)=232.415    |
 | E(IMPR)=69.385     E(VDW )=31.066     E(CDIH)=21.322     E(NOE )=94.217     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=936.027         E(kin)=394.057       temperature=491.446    |
 | Etotal =541.971    grad(E)=66.917     E(BOND)=150.101    E(ANGL)=212.616    |
 | E(IMPR)=54.434     E(VDW )=33.651     E(CDIH)=17.772     E(NOE )=73.397     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982891     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=944.140         E(kin)=394.057       temperature=491.446    |
 | Etotal =550.083    grad(E)=66.926     E(BOND)=150.101    E(ANGL)=212.616    |
 | E(IMPR)=54.434     E(VDW )=41.764     E(CDIH)=17.772     E(NOE )=73.397     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=843.576         E(kin)=344.294       temperature=429.385    |
 | Etotal =499.282    grad(E)=63.390     E(BOND)=129.132    E(ANGL)=203.483    |
 | E(IMPR)=48.253     E(VDW )=31.546     E(CDIH)=14.209     E(NOE )=72.658     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.954188     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=850.257         E(kin)=344.294       temperature=429.385    |
 | Etotal =505.963    grad(E)=63.413     E(BOND)=129.132    E(ANGL)=203.483    |
 | E(IMPR)=48.253     E(VDW )=38.227     E(CDIH)=14.209     E(NOE )=72.658     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=758.340         E(kin)=324.882       temperature=405.175    |
 | Etotal =433.457    grad(E)=56.536     E(BOND)=103.420    E(ANGL)=182.444    |
 | E(IMPR)=36.129     E(VDW )=28.937     E(CDIH)=8.011      E(NOE )=74.516     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01294     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=763.705         E(kin)=324.882       temperature=405.175    |
 | Etotal =438.822    grad(E)=56.562     E(BOND)=103.420    E(ANGL)=182.444    |
 | E(IMPR)=36.129     E(VDW )=34.302     E(CDIH)=8.011      E(NOE )=74.516     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=686.247         E(kin)=282.922       temperature=352.845    |
 | Etotal =403.325    grad(E)=57.183     E(BOND)=100.612    E(ANGL)=153.380    |
 | E(IMPR)=32.586     E(VDW )=32.426     E(CDIH)=29.980     E(NOE )=54.342     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00813     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=692.379         E(kin)=282.922       temperature=352.845    |
 | Etotal =409.457    grad(E)=57.199     E(BOND)=100.612    E(ANGL)=153.380    |
 | E(IMPR)=32.586     E(VDW )=38.558     E(CDIH)=29.980     E(NOE )=54.342     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=614.793         E(kin)=231.581       temperature=288.816    |
 | Etotal =383.211    grad(E)=55.126     E(BOND)=83.199     E(ANGL)=156.674    |
 | E(IMPR)=40.934     E(VDW )=22.076     E(CDIH)=11.053     E(NOE )=69.275     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.962718     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=616.690         E(kin)=231.581       temperature=288.816    |
 | Etotal =385.109    grad(E)=55.149     E(BOND)=83.199     E(ANGL)=156.674    |
 | E(IMPR)=40.934     E(VDW )=23.974     E(CDIH)=11.053     E(NOE )=69.275     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=519.757         E(kin)=201.428       temperature=251.210    |
 | Etotal =318.328    grad(E)=50.034     E(BOND)=82.428     E(ANGL)=113.602    |
 | E(IMPR)=27.364     E(VDW )=19.369     E(CDIH)=14.064     E(NOE )=61.501     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00484     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=520.603         E(kin)=201.428       temperature=251.210    |
 | Etotal =319.175    grad(E)=50.058     E(BOND)=82.428     E(ANGL)=113.602    |
 | E(IMPR)=27.364     E(VDW )=20.216     E(CDIH)=14.064     E(NOE )=61.501     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=442.659         E(kin)=159.462       temperature=198.872    |
 | Etotal =283.198    grad(E)=43.749     E(BOND)=62.139     E(ANGL)=100.108    |
 | E(IMPR)=17.574     E(VDW )=11.865     E(CDIH)=15.471     E(NOE )=76.041     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994359     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=441.708         E(kin)=159.462       temperature=198.872    |
 | Etotal =282.247    grad(E)=43.753     E(BOND)=62.139     E(ANGL)=100.108    |
 | E(IMPR)=17.574     E(VDW )=10.914     E(CDIH)=15.471     E(NOE )=76.041     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=352.985         E(kin)=119.771       temperature=149.372    |
 | Etotal =233.214    grad(E)=38.568     E(BOND)=41.836     E(ANGL)=92.282     |
 | E(IMPR)=14.820     E(VDW )=4.939      E(CDIH)=10.461     E(NOE )=68.875     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995815     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=351.814         E(kin)=119.771       temperature=149.372    |
 | Etotal =232.043    grad(E)=38.596     E(BOND)=41.836     E(ANGL)=92.282     |
 | E(IMPR)=14.820     E(VDW )=3.768      E(CDIH)=10.461     E(NOE )=68.875     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=273.372         E(kin)=81.868        temperature=102.101    |
 | Etotal =191.505    grad(E)=32.978     E(BOND)=35.890     E(ANGL)=57.803     |
 | E(IMPR)=13.888     E(VDW )=3.416      E(CDIH)=9.872      E(NOE )=70.636     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02101     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =146.238    grad(E)=2.786      E(BOND)=6.523      E(ANGL)=25.940     |
 | E(IMPR)=3.988      E(VDW )=29.484     E(CDIH)=10.159     E(NOE )=70.144     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =142.198    grad(E)=1.110      E(BOND)=5.837      E(ANGL)=24.805     |
 | E(IMPR)=3.758      E(VDW )=26.638     E(CDIH)=10.381     E(NOE )=70.779     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0001 -----------------------
 | Etotal =140.115    grad(E)=1.365      E(BOND)=6.095      E(ANGL)=24.490     |
 | E(IMPR)=3.587      E(VDW )=25.620     E(CDIH)=10.394     E(NOE )=69.929     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =138.403    grad(E)=1.235      E(BOND)=6.089      E(ANGL)=24.615     |
 | E(IMPR)=3.349      E(VDW )=24.442     E(CDIH)=10.549     E(NOE )=69.359     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0001 -----------------------
 | Etotal =137.089    grad(E)=1.172      E(BOND)=5.827      E(ANGL)=23.337     |
 | E(IMPR)=3.252      E(VDW )=24.324     E(CDIH)=10.742     E(NOE )=69.607     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =135.967    grad(E)=1.244      E(BOND)=5.790      E(ANGL)=23.183     |
 | E(IMPR)=3.121      E(VDW )=23.572     E(CDIH)=10.654     E(NOE )=69.645     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =134.852    grad(E)=1.186      E(BOND)=5.682      E(ANGL)=23.843     |
 | E(IMPR)=3.275      E(VDW )=22.022     E(CDIH)=10.420     E(NOE )=69.609     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =133.327    grad(E)=0.907      E(BOND)=6.005      E(ANGL)=23.930     |
 | E(IMPR)=3.207      E(VDW )=19.936     E(CDIH)=10.729     E(NOE )=69.519     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =132.156    grad(E)=1.131      E(BOND)=5.517      E(ANGL)=23.208     |
 | E(IMPR)=3.008      E(VDW )=19.627     E(CDIH)=10.657     E(NOE )=70.139     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =131.308    grad(E)=0.945      E(BOND)=5.324      E(ANGL)=22.913     |
 | E(IMPR)=2.906      E(VDW )=19.496     E(CDIH)=10.513     E(NOE )=70.156     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =130.647    grad(E)=0.813      E(BOND)=5.299      E(ANGL)=22.811     |
 | E(IMPR)=2.974      E(VDW )=19.666     E(CDIH)=10.236     E(NOE )=69.661     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =130.121    grad(E)=0.711      E(BOND)=5.363      E(ANGL)=22.707     |
 | E(IMPR)=2.937      E(VDW )=19.562     E(CDIH)=10.147     E(NOE )=69.406     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =129.741    grad(E)=0.625      E(BOND)=5.224      E(ANGL)=22.557     |
 | E(IMPR)=2.884      E(VDW )=19.708     E(CDIH)=10.259     E(NOE )=69.110     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =129.301    grad(E)=0.829      E(BOND)=5.387      E(ANGL)=23.160     |
 | E(IMPR)=2.894      E(VDW )=19.191     E(CDIH)=10.383     E(NOE )=68.285     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =128.859    grad(E)=0.746      E(BOND)=5.706      E(ANGL)=23.262     |
 | E(IMPR)=2.929      E(VDW )=18.804     E(CDIH)=10.691     E(NOE )=67.468     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =128.296    grad(E)=0.732      E(BOND)=5.463      E(ANGL)=22.756     |
 | E(IMPR)=2.964      E(VDW )=18.678     E(CDIH)=11.072     E(NOE )=67.363     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =127.844    grad(E)=0.801      E(BOND)=5.364      E(ANGL)=22.452     |
 | E(IMPR)=2.907      E(VDW )=18.437     E(CDIH)=11.398     E(NOE )=67.286     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.280    grad(E)=0.564      E(BOND)=5.221      E(ANGL)=22.281     |
 | E(IMPR)=2.890      E(VDW )=18.362     E(CDIH)=11.800     E(NOE )=66.726     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =126.919    grad(E)=0.582      E(BOND)=5.174      E(ANGL)=22.681     |
 | E(IMPR)=2.895      E(VDW )=18.039     E(CDIH)=11.966     E(NOE )=66.164     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.537    grad(E)=0.591      E(BOND)=5.094      E(ANGL)=22.583     |
 | E(IMPR)=2.917      E(VDW )=18.065     E(CDIH)=12.119     E(NOE )=65.758     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0001 -----------------------
 | Etotal =126.270    grad(E)=0.681      E(BOND)=5.125      E(ANGL)=22.750     |
 | E(IMPR)=2.923      E(VDW )=17.910     E(CDIH)=12.309     E(NOE )=65.254     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.808    grad(E)=0.835      E(BOND)=5.201      E(ANGL)=22.629     |
 | E(IMPR)=2.922      E(VDW )=17.815     E(CDIH)=12.591     E(NOE )=64.649     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =125.405    grad(E)=0.662      E(BOND)=5.123      E(ANGL)=22.596     |
 | E(IMPR)=3.004      E(VDW )=17.625     E(CDIH)=12.675     E(NOE )=64.382     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.206    grad(E)=0.370      E(BOND)=5.109      E(ANGL)=22.693     |
 | E(IMPR)=2.999      E(VDW )=17.372     E(CDIH)=12.823     E(NOE )=64.210     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =125.006    grad(E)=0.515      E(BOND)=5.235      E(ANGL)=22.584     |
 | E(IMPR)=2.943      E(VDW )=17.236     E(CDIH)=12.787     E(NOE )=64.220     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =124.735    grad(E)=0.446      E(BOND)=5.105      E(ANGL)=22.576     |
 | E(IMPR)=2.982      E(VDW )=16.877     E(CDIH)=12.786     E(NOE )=64.409     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =124.541    grad(E)=0.461      E(BOND)=4.977      E(ANGL)=22.271     |
 | E(IMPR)=2.919      E(VDW )=16.930     E(CDIH)=12.567     E(NOE )=64.877     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.376    grad(E)=0.444      E(BOND)=5.045      E(ANGL)=22.126     |
 | E(IMPR)=2.904      E(VDW )=16.908     E(CDIH)=12.328     E(NOE )=65.065     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =124.240    grad(E)=0.373      E(BOND)=5.054      E(ANGL)=22.262     |
 | E(IMPR)=2.886      E(VDW )=16.799     E(CDIH)=12.068     E(NOE )=65.170     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =124.108    grad(E)=0.315      E(BOND)=4.984      E(ANGL)=22.256     |
 | E(IMPR)=2.902      E(VDW )=16.802     E(CDIH)=11.940     E(NOE )=65.224     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.972    grad(E)=0.402      E(BOND)=4.951      E(ANGL)=22.251     |
 | E(IMPR)=2.924      E(VDW )=16.671     E(CDIH)=11.989     E(NOE )=65.185     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.861    grad(E)=0.296      E(BOND)=4.979      E(ANGL)=22.285     |
 | E(IMPR)=2.954      E(VDW )=16.582     E(CDIH)=12.085     E(NOE )=64.976     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.754    grad(E)=0.435      E(BOND)=4.970      E(ANGL)=22.225     |
 | E(IMPR)=2.973      E(VDW )=16.574     E(CDIH)=12.131     E(NOE )=64.881     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.622    grad(E)=0.452      E(BOND)=4.977      E(ANGL)=22.048     |
 | E(IMPR)=2.943      E(VDW )=16.492     E(CDIH)=12.194     E(NOE )=64.969     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.546    grad(E)=0.283      E(BOND)=4.984      E(ANGL)=21.967     |
 | E(IMPR)=2.922      E(VDW )=16.392     E(CDIH)=12.221     E(NOE )=65.060     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.469    grad(E)=0.337      E(BOND)=4.961      E(ANGL)=22.091     |
 | E(IMPR)=2.915      E(VDW )=16.309     E(CDIH)=12.202     E(NOE )=64.990     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =123.339    grad(E)=0.442      E(BOND)=4.927      E(ANGL)=22.197     |
 | E(IMPR)=2.882      E(VDW )=16.118     E(CDIH)=12.233     E(NOE )=64.983     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.212    grad(E)=0.421      E(BOND)=4.855      E(ANGL)=21.988     |
 | E(IMPR)=2.906      E(VDW )=16.162     E(CDIH)=12.212     E(NOE )=65.089     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.041    grad(E)=0.436      E(BOND)=4.907      E(ANGL)=21.920     |
 | E(IMPR)=2.869      E(VDW )=16.243     E(CDIH)=12.215     E(NOE )=64.888     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.898    grad(E)=0.261      E(BOND)=4.957      E(ANGL)=21.788     |
 | E(IMPR)=2.925      E(VDW )=16.366     E(CDIH)=12.322     E(NOE )=64.539     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.099 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.099  E(NOE)=  42.459

 NOEPRI: RMS diff. =   0.088,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.088,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.882157E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.197  Energy=    0.014 C=    1.000 Equil=  -70.065 Delta=   -6.868
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.578  Energy=    0.038 C=    1.000 Equil=  -31.762 Delta=  -11.184
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.903
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.90299     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.426904E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.537
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.537042     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.366
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.366485     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_73.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_73.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    74.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  589145948.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.03822      0.11967      0.17712
         ang. mom. [amu A/ps]  :  19374.16346 -43530.74159  28616.40003
         kin. ener. [Kcal/mol] :      1.51584
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1593.552        E(kin)=814.024       temperature=1015.206   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1988.042        E(kin)=849.146       temperature=1059.008   |
 | Etotal =1138.896   grad(E)=58.028     E(BOND)=223.134    E(ANGL)=363.343    |
 | E(IMPR)=88.210     E(VDW )=10.873     E(CDIH)=145.159    E(NOE )=308.177    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1890.490        E(kin)=779.620       temperature=972.299    |
 | Etotal =1110.870   grad(E)=59.297     E(BOND)=242.336    E(ANGL)=359.094    |
 | E(IMPR)=101.559    E(VDW )=13.215     E(CDIH)=116.827    E(NOE )=277.838    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1834.325        E(kin)=835.847       temperature=1042.422   |
 | Etotal =998.478    grad(E)=58.487     E(BOND)=190.124    E(ANGL)=396.478    |
 | E(IMPR)=104.733    E(VDW )=13.397     E(CDIH)=111.380    E(NOE )=182.366    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1776.838        E(kin)=843.606       temperature=1052.098   |
 | Etotal =933.232    grad(E)=54.563     E(BOND)=172.877    E(ANGL)=359.414    |
 | E(IMPR)=102.619    E(VDW )=14.735     E(CDIH)=101.804    E(NOE )=181.784    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1680.925        E(kin)=804.112       temperature=1002.844   |
 | Etotal =876.812    grad(E)=56.452     E(BOND)=202.756    E(ANGL)=318.133    |
 | E(IMPR)=67.806     E(VDW )=16.655     E(CDIH)=97.257     E(NOE )=174.203    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1683.487        E(kin)=768.911       temperature=958.943    |
 | Etotal =914.576    grad(E)=54.685     E(BOND)=191.340    E(ANGL)=345.083    |
 | E(IMPR)=95.853     E(VDW )=20.420     E(CDIH)=113.372    E(NOE )=148.507    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1677.138        E(kin)=826.202       temperature=1030.394   |
 | Etotal =850.936    grad(E)=53.727     E(BOND)=165.350    E(ANGL)=368.596    |
 | E(IMPR)=81.154     E(VDW )=19.430     E(CDIH)=72.636     E(NOE )=143.769    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1609.426        E(kin)=836.436       temperature=1043.157   |
 | Etotal =772.990    grad(E)=54.741     E(BOND)=195.756    E(ANGL)=329.951    |
 | E(IMPR)=106.451    E(VDW )=16.388     E(CDIH)=44.472     E(NOE )=79.970     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1500.267        E(kin)=790.169       temperature=985.455    |
 | Etotal =710.098    grad(E)=54.155     E(BOND)=171.034    E(ANGL)=332.465    |
 | E(IMPR)=61.830     E(VDW )=15.210     E(CDIH)=48.220     E(NOE )=81.340     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1502.926        E(kin)=799.828       temperature=997.501    |
 | Etotal =703.098    grad(E)=52.114     E(BOND)=174.037    E(ANGL)=302.651    |
 | E(IMPR)=68.351     E(VDW )=16.574     E(CDIH)=55.871     E(NOE )=85.615     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1529.018        E(kin)=829.244       temperature=1034.187   |
 | Etotal =699.774    grad(E)=50.518     E(BOND)=164.872    E(ANGL)=293.914    |
 | E(IMPR)=68.560     E(VDW )=17.738     E(CDIH)=46.356     E(NOE )=108.335    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1479.613        E(kin)=804.203       temperature=1002.958   |
 | Etotal =675.410    grad(E)=51.141     E(BOND)=177.984    E(ANGL)=287.081    |
 | E(IMPR)=78.355     E(VDW )=18.696     E(CDIH)=44.861     E(NOE )=68.433     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1490.976        E(kin)=802.449       temperature=1000.771   |
 | Etotal =688.527    grad(E)=52.230     E(BOND)=150.366    E(ANGL)=320.283    |
 | E(IMPR)=78.116     E(VDW )=19.670     E(CDIH)=45.850     E(NOE )=74.243     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1540.011        E(kin)=784.196       temperature=978.006    |
 | Etotal =755.815    grad(E)=55.162     E(BOND)=172.859    E(ANGL)=345.857    |
 | E(IMPR)=82.137     E(VDW )=24.584     E(CDIH)=32.307     E(NOE )=98.070     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1549.170        E(kin)=785.419       temperature=979.531    |
 | Etotal =763.750    grad(E)=54.777     E(BOND)=186.833    E(ANGL)=335.650    |
 | E(IMPR)=112.723    E(VDW )=34.141     E(CDIH)=28.210     E(NOE )=66.193     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1553.080        E(kin)=775.411       temperature=967.050    |
 | Etotal =777.669    grad(E)=54.535     E(BOND)=197.017    E(ANGL)=357.394    |
 | E(IMPR)=112.710    E(VDW )=38.630     E(CDIH)=24.580     E(NOE )=47.338     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1570.921        E(kin)=770.039       temperature=960.350    |
 | Etotal =800.882    grad(E)=54.841     E(BOND)=213.587    E(ANGL)=368.547    |
 | E(IMPR)=123.550    E(VDW )=36.995     E(CDIH)=35.703     E(NOE )=22.500     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1540.592        E(kin)=760.278       temperature=948.176    |
 | Etotal =780.315    grad(E)=54.680     E(BOND)=173.165    E(ANGL)=378.147    |
 | E(IMPR)=118.228    E(VDW )=37.322     E(CDIH)=47.409     E(NOE )=26.044     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1589.297        E(kin)=803.625       temperature=1002.237   |
 | Etotal =785.672    grad(E)=53.673     E(BOND)=189.666    E(ANGL)=391.894    |
 | E(IMPR)=112.106    E(VDW )=39.568     E(CDIH)=35.391     E(NOE )=17.047     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1601.581        E(kin)=767.802       temperature=957.560    |
 | Etotal =833.779    grad(E)=54.458     E(BOND)=183.922    E(ANGL)=435.653    |
 | E(IMPR)=91.200     E(VDW )=41.196     E(CDIH)=57.554     E(NOE )=24.253     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1557.096        E(kin)=798.725       temperature=996.126    |
 | Etotal =758.371    grad(E)=55.180     E(BOND)=195.268    E(ANGL)=374.156    |
 | E(IMPR)=78.248     E(VDW )=39.598     E(CDIH)=56.539     E(NOE )=14.562     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1543.909        E(kin)=805.512       temperature=1004.590   |
 | Etotal =738.397    grad(E)=52.346     E(BOND)=168.824    E(ANGL)=355.452    |
 | E(IMPR)=95.420     E(VDW )=38.869     E(CDIH)=60.068     E(NOE )=19.762     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1569.850        E(kin)=841.971       temperature=1050.060   |
 | Etotal =727.879    grad(E)=51.843     E(BOND)=166.670    E(ANGL)=349.069    |
 | E(IMPR)=81.134     E(VDW )=40.763     E(CDIH)=64.456     E(NOE )=25.787     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1539.641        E(kin)=784.448       temperature=978.320    |
 | Etotal =755.193    grad(E)=51.027     E(BOND)=164.628    E(ANGL)=372.269    |
 | E(IMPR)=84.823     E(VDW )=37.457     E(CDIH)=76.638     E(NOE )=19.378     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1573.957        E(kin)=786.997       temperature=981.499    |
 | Etotal =786.960    grad(E)=54.018     E(BOND)=186.932    E(ANGL)=369.151    |
 | E(IMPR)=100.305    E(VDW )=31.382     E(CDIH)=78.715     E(NOE )=20.475     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1583.882        E(kin)=818.529       temperature=1020.824   |
 | Etotal =765.352    grad(E)=53.786     E(BOND)=179.200    E(ANGL)=375.561    |
 | E(IMPR)=80.109     E(VDW )=26.054     E(CDIH)=77.731     E(NOE )=26.696     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1539.344        E(kin)=806.086       temperature=1005.306   |
 | Etotal =733.258    grad(E)=53.249     E(BOND)=170.148    E(ANGL)=345.913    |
 | E(IMPR)=82.424     E(VDW )=20.683     E(CDIH)=76.536     E(NOE )=37.554     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1515.383        E(kin)=809.090       temperature=1009.052   |
 | Etotal =706.293    grad(E)=54.026     E(BOND)=189.720    E(ANGL)=317.735    |
 | E(IMPR)=73.466     E(VDW )=19.988     E(CDIH)=81.373     E(NOE )=24.010     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1559.164        E(kin)=782.194       temperature=975.510    |
 | Etotal =776.969    grad(E)=55.087     E(BOND)=179.526    E(ANGL)=350.015    |
 | E(IMPR)=102.825    E(VDW )=21.078     E(CDIH)=94.672     E(NOE )=28.852     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1579.860        E(kin)=844.763       temperature=1053.541   |
 | Etotal =735.098    grad(E)=55.045     E(BOND)=189.121    E(ANGL)=312.028    |
 | E(IMPR)=80.981     E(VDW )=20.724     E(CDIH)=95.858     E(NOE )=36.386     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1567.673        E(kin)=780.998       temperature=974.018    |
 | Etotal =786.675    grad(E)=54.400     E(BOND)=191.608    E(ANGL)=346.287    |
 | E(IMPR)=112.845    E(VDW )=18.398     E(CDIH)=85.671     E(NOE )=31.866     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1600.103        E(kin)=778.740       temperature=971.201    |
 | Etotal =821.363    grad(E)=56.850     E(BOND)=211.896    E(ANGL)=375.679    |
 | E(IMPR)=95.829     E(VDW )=17.223     E(CDIH)=79.943     E(NOE )=40.793     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1564.966        E(kin)=810.004       temperature=1010.192   |
 | Etotal =754.962    grad(E)=53.796     E(BOND)=196.752    E(ANGL)=348.638    |
 | E(IMPR)=83.638     E(VDW )=20.074     E(CDIH)=80.601     E(NOE )=25.259     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1530.104        E(kin)=778.772       temperature=971.242    |
 | Etotal =751.332    grad(E)=55.664     E(BOND)=211.164    E(ANGL)=332.039    |
 | E(IMPR)=117.459    E(VDW )=20.199     E(CDIH)=56.737     E(NOE )=13.735     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1540.248        E(kin)=778.368       temperature=970.738    |
 | Etotal =761.879    grad(E)=52.947     E(BOND)=213.746    E(ANGL)=353.328    |
 | E(IMPR)=100.235    E(VDW )=21.655     E(CDIH)=55.511     E(NOE )=17.404     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1545.916        E(kin)=761.380       temperature=949.551    |
 | Etotal =784.536    grad(E)=57.201     E(BOND)=211.036    E(ANGL)=373.371    |
 | E(IMPR)=106.227    E(VDW )=27.270     E(CDIH)=50.682     E(NOE )=15.950     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1610.369        E(kin)=801.158       temperature=999.160    |
 | Etotal =809.211    grad(E)=56.079     E(BOND)=188.011    E(ANGL)=380.226    |
 | E(IMPR)=103.324    E(VDW )=30.811     E(CDIH)=58.324     E(NOE )=48.514     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1615.042        E(kin)=796.126       temperature=992.884    |
 | Etotal =818.917    grad(E)=53.289     E(BOND)=202.147    E(ANGL)=379.836    |
 | E(IMPR)=90.238     E(VDW )=33.035     E(CDIH)=64.745     E(NOE )=48.916     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1600.780        E(kin)=850.462       temperature=1060.650   |
 | Etotal =750.318    grad(E)=53.315     E(BOND)=206.441    E(ANGL)=331.457    |
 | E(IMPR)=77.177     E(VDW )=30.819     E(CDIH)=58.401     E(NOE )=46.024     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1570.524        E(kin)=803.548       temperature=1002.141   |
 | Etotal =766.976    grad(E)=54.289     E(BOND)=194.242    E(ANGL)=364.049    |
 | E(IMPR)=70.772     E(VDW )=30.866     E(CDIH)=72.532     E(NOE )=34.515     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1585.347        E(kin)=795.811       temperature=992.491    |
 | Etotal =789.536    grad(E)=55.839     E(BOND)=183.575    E(ANGL)=393.191    |
 | E(IMPR)=79.569     E(VDW )=29.690     E(CDIH)=65.422     E(NOE )=38.088     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1597.920        E(kin)=792.615       temperature=988.505    |
 | Etotal =805.305    grad(E)=55.137     E(BOND)=198.532    E(ANGL)=371.367    |
 | E(IMPR)=92.465     E(VDW )=31.612     E(CDIH)=59.806     E(NOE )=51.523     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1630.299        E(kin)=802.962       temperature=1001.409   |
 | Etotal =827.337    grad(E)=56.692     E(BOND)=236.994    E(ANGL)=362.335    |
 | E(IMPR)=98.383     E(VDW )=33.171     E(CDIH)=45.030     E(NOE )=51.423     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1615.828        E(kin)=813.649       temperature=1014.738   |
 | Etotal =802.179    grad(E)=55.264     E(BOND)=205.227    E(ANGL)=362.409    |
 | E(IMPR)=74.696     E(VDW )=34.077     E(CDIH)=72.167     E(NOE )=53.604     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1608.123        E(kin)=818.532       temperature=1020.828   |
 | Etotal =789.591    grad(E)=54.159     E(BOND)=189.749    E(ANGL)=352.744    |
 | E(IMPR)=85.738     E(VDW )=34.267     E(CDIH)=78.405     E(NOE )=48.688     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1597.316        E(kin)=813.956       temperature=1015.120   |
 | Etotal =783.361    grad(E)=55.285     E(BOND)=210.406    E(ANGL)=341.907    |
 | E(IMPR)=100.243    E(VDW )=33.470     E(CDIH)=73.277     E(NOE )=24.057     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1539.311        E(kin)=825.373       temperature=1029.360   |
 | Etotal =713.938    grad(E)=54.795     E(BOND)=198.077    E(ANGL)=337.059    |
 | E(IMPR)=83.899     E(VDW )=27.700     E(CDIH)=50.388     E(NOE )=16.815     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1526.774        E(kin)=792.726       temperature=988.644    |
 | Etotal =734.048    grad(E)=56.303     E(BOND)=211.495    E(ANGL)=358.106    |
 | E(IMPR)=64.647     E(VDW )=27.663     E(CDIH)=56.562     E(NOE )=15.575     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1538.754        E(kin)=861.447       temperature=1074.350   |
 | Etotal =677.306    grad(E)=52.654     E(BOND)=181.632    E(ANGL)=325.148    |
 | E(IMPR)=72.414     E(VDW )=31.831     E(CDIH)=54.376     E(NOE )=11.904     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1611.291        E(kin)=775.931       temperature=967.698    |
 | Etotal =835.360    grad(E)=58.739     E(BOND)=232.873    E(ANGL)=387.708    |
 | E(IMPR)=70.744     E(VDW )=31.802     E(CDIH)=74.816     E(NOE )=37.418     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1563.802        E(kin)=833.076       temperature=1038.966   |
 | Etotal =730.726    grad(E)=55.497     E(BOND)=232.885    E(ANGL)=326.512    |
 | E(IMPR)=66.098     E(VDW )=28.015     E(CDIH)=54.756     E(NOE )=22.459     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1505.887        E(kin)=820.859       temperature=1023.730   |
 | Etotal =685.028    grad(E)=53.259     E(BOND)=160.239    E(ANGL)=361.263    |
 | E(IMPR)=72.545     E(VDW )=21.842     E(CDIH)=42.055     E(NOE )=27.085     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1511.881        E(kin)=799.322       temperature=996.871    |
 | Etotal =712.558    grad(E)=55.378     E(BOND)=200.160    E(ANGL)=351.879    |
 | E(IMPR)=69.447     E(VDW )=24.302     E(CDIH)=44.497     E(NOE )=22.274     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1577.538        E(kin)=777.662       temperature=969.857    |
 | Etotal =799.876    grad(E)=56.692     E(BOND)=211.840    E(ANGL)=395.051    |
 | E(IMPR)=80.486     E(VDW )=25.943     E(CDIH)=66.992     E(NOE )=19.563     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1622.604        E(kin)=827.547       temperature=1032.071   |
 | Etotal =795.057    grad(E)=57.767     E(BOND)=231.227    E(ANGL)=353.015    |
 | E(IMPR)=85.130     E(VDW )=29.701     E(CDIH)=80.021     E(NOE )=15.964     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1532.068        E(kin)=791.594       temperature=987.232    |
 | Etotal =740.475    grad(E)=57.752     E(BOND)=219.100    E(ANGL)=340.677    |
 | E(IMPR)=73.428     E(VDW )=31.117     E(CDIH)=59.465     E(NOE )=16.688     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1576.480        E(kin)=807.716       temperature=1007.338   |
 | Etotal =768.765    grad(E)=56.458     E(BOND)=203.607    E(ANGL)=372.682    |
 | E(IMPR)=86.100     E(VDW )=30.244     E(CDIH)=56.713     E(NOE )=19.420     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1606.344        E(kin)=819.226       temperature=1021.694   |
 | Etotal =787.118    grad(E)=57.591     E(BOND)=238.394    E(ANGL)=346.624    |
 | E(IMPR)=94.841     E(VDW )=28.657     E(CDIH)=58.716     E(NOE )=19.887     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1581.893        E(kin)=836.649       temperature=1043.423   |
 | Etotal =745.244    grad(E)=59.636     E(BOND)=225.128    E(ANGL)=339.032    |
 | E(IMPR)=80.413     E(VDW )=26.178     E(CDIH)=47.273     E(NOE )=27.220     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1584.790        E(kin)=788.656       temperature=983.568    |
 | Etotal =796.134    grad(E)=59.367     E(BOND)=227.225    E(ANGL)=384.417    |
 | E(IMPR)=80.412     E(VDW )=27.932     E(CDIH)=46.444     E(NOE )=29.704     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1552.636        E(kin)=821.966       temperature=1025.110   |
 | Etotal =730.670    grad(E)=58.807     E(BOND)=234.707    E(ANGL)=327.091    |
 | E(IMPR)=76.337     E(VDW )=31.404     E(CDIH)=41.656     E(NOE )=19.476     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1634.898        E(kin)=807.298       temperature=1006.817   |
 | Etotal =827.601    grad(E)=57.905     E(BOND)=230.277    E(ANGL)=392.546    |
 | E(IMPR)=86.472     E(VDW )=35.313     E(CDIH)=45.026     E(NOE )=37.967     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1615.896        E(kin)=795.601       temperature=992.229    |
 | Etotal =820.295    grad(E)=62.234     E(BOND)=226.233    E(ANGL)=390.295    |
 | E(IMPR)=84.154     E(VDW )=34.182     E(CDIH)=49.007     E(NOE )=36.425     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1580.901        E(kin)=826.560       temperature=1030.840   |
 | Etotal =754.341    grad(E)=59.117     E(BOND)=221.372    E(ANGL)=340.326    |
 | E(IMPR)=82.344     E(VDW )=34.191     E(CDIH)=44.500     E(NOE )=31.608     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1566.885        E(kin)=825.026       temperature=1028.927   |
 | Etotal =741.859    grad(E)=56.632     E(BOND)=220.345    E(ANGL)=363.697    |
 | E(IMPR)=62.870     E(VDW )=33.786     E(CDIH)=46.914     E(NOE )=14.246     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1571.574        E(kin)=817.645       temperature=1019.722   |
 | Etotal =753.929    grad(E)=55.914     E(BOND)=225.149    E(ANGL)=337.744    |
 | E(IMPR)=75.409     E(VDW )=31.299     E(CDIH)=57.369     E(NOE )=26.959     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1644.583        E(kin)=801.287       temperature=999.321    |
 | Etotal =843.296    grad(E)=61.514     E(BOND)=247.608    E(ANGL)=393.349    |
 | E(IMPR)=72.585     E(VDW )=31.756     E(CDIH)=64.082     E(NOE )=33.916     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1594.489        E(kin)=831.872       temperature=1037.464   |
 | Etotal =762.618    grad(E)=57.339     E(BOND)=245.960    E(ANGL)=352.996    |
 | E(IMPR)=59.659     E(VDW )=23.952     E(CDIH)=55.962     E(NOE )=24.089     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1570.503        E(kin)=775.273       temperature=966.877    |
 | Etotal =795.230    grad(E)=61.886     E(BOND)=237.087    E(ANGL)=380.268    |
 | E(IMPR)=71.900     E(VDW )=23.738     E(CDIH)=44.735     E(NOE )=37.502     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1575.435        E(kin)=839.764       temperature=1047.307   |
 | Etotal =735.671    grad(E)=57.229     E(BOND)=195.675    E(ANGL)=377.751    |
 | E(IMPR)=78.340     E(VDW )=20.075     E(CDIH)=28.574     E(NOE )=35.256     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1586.497        E(kin)=773.348       temperature=964.477    |
 | Etotal =813.149    grad(E)=59.720     E(BOND)=237.675    E(ANGL)=398.319    |
 | E(IMPR)=93.061     E(VDW )=22.538     E(CDIH)=31.193     E(NOE )=30.364     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1616.902        E(kin)=792.329       temperature=988.149    |
 | Etotal =824.573    grad(E)=60.305     E(BOND)=231.901    E(ANGL)=410.819    |
 | E(IMPR)=93.069     E(VDW )=26.238     E(CDIH)=33.151     E(NOE )=29.394     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1583.940        E(kin)=817.067       temperature=1019.001   |
 | Etotal =766.873    grad(E)=61.427     E(BOND)=235.424    E(ANGL)=363.976    |
 | E(IMPR)=62.876     E(VDW )=29.176     E(CDIH)=33.530     E(NOE )=41.891     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1577.449        E(kin)=802.570       temperature=1000.921   |
 | Etotal =774.879    grad(E)=62.124     E(BOND)=243.959    E(ANGL)=345.750    |
 | E(IMPR)=75.775     E(VDW )=30.558     E(CDIH)=48.377     E(NOE )=30.460     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1607.043        E(kin)=776.402       temperature=968.286    |
 | Etotal =830.641    grad(E)=62.364     E(BOND)=255.331    E(ANGL)=404.254    |
 | E(IMPR)=71.809     E(VDW )=29.783     E(CDIH)=45.648     E(NOE )=23.816     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1587.162        E(kin)=843.488       temperature=1051.952   |
 | Etotal =743.673    grad(E)=60.222     E(BOND)=217.263    E(ANGL)=370.120    |
 | E(IMPR)=63.820     E(VDW )=26.119     E(CDIH)=44.296     E(NOE )=22.056     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1560.361        E(kin)=800.486       temperature=998.322    |
 | Etotal =759.875    grad(E)=61.333     E(BOND)=231.698    E(ANGL)=363.931    |
 | E(IMPR)=82.864     E(VDW )=21.590     E(CDIH)=46.392     E(NOE )=13.400     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1611.676        E(kin)=844.383       temperature=1053.068   |
 | Etotal =767.292    grad(E)=61.996     E(BOND)=219.276    E(ANGL)=366.629    |
 | E(IMPR)=84.880     E(VDW )=21.973     E(CDIH)=53.900     E(NOE )=20.635     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1603.434        E(kin)=823.102       temperature=1026.528   |
 | Etotal =780.332    grad(E)=61.353     E(BOND)=247.673    E(ANGL)=377.804    |
 | E(IMPR)=75.263     E(VDW )=20.739     E(CDIH)=39.507     E(NOE )=19.346     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1605.506        E(kin)=843.176       temperature=1051.562   |
 | Etotal =762.330    grad(E)=61.555     E(BOND)=205.358    E(ANGL)=395.222    |
 | E(IMPR)=95.212     E(VDW )=19.112     E(CDIH)=33.904     E(NOE )=13.522     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1558.663        E(kin)=780.750       temperature=973.708    |
 | Etotal =777.913    grad(E)=60.926     E(BOND)=233.238    E(ANGL)=389.424    |
 | E(IMPR)=76.625     E(VDW )=18.224     E(CDIH)=37.495     E(NOE )=22.907     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1575.245        E(kin)=832.528       temperature=1038.283   |
 | Etotal =742.716    grad(E)=63.994     E(BOND)=217.907    E(ANGL)=363.598    |
 | E(IMPR)=64.774     E(VDW )=16.777     E(CDIH)=37.968     E(NOE )=41.693     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1567.334        E(kin)=791.494       temperature=987.108    |
 | Etotal =775.839    grad(E)=64.152     E(BOND)=251.579    E(ANGL)=369.591    |
 | E(IMPR)=72.717     E(VDW )=16.330     E(CDIH)=41.846     E(NOE )=23.776     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1623.520        E(kin)=784.477       temperature=978.357    |
 | Etotal =839.043    grad(E)=62.307     E(BOND)=259.169    E(ANGL)=377.691    |
 | E(IMPR)=98.397     E(VDW )=16.909     E(CDIH)=65.696     E(NOE )=21.181     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1615.681        E(kin)=815.748       temperature=1017.356   |
 | Etotal =799.933    grad(E)=60.996     E(BOND)=246.720    E(ANGL)=379.360    |
 | E(IMPR)=76.852     E(VDW )=16.770     E(CDIH)=61.494     E(NOE )=18.736     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1578.819        E(kin)=826.285       temperature=1030.497   |
 | Etotal =752.534    grad(E)=61.084     E(BOND)=210.123    E(ANGL)=395.269    |
 | E(IMPR)=65.973     E(VDW )=15.896     E(CDIH)=46.318     E(NOE )=18.954     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1583.342        E(kin)=773.556       temperature=964.736    |
 | Etotal =809.786    grad(E)=61.011     E(BOND)=206.850    E(ANGL)=445.403    |
 | E(IMPR)=87.366     E(VDW )=16.861     E(CDIH)=39.195     E(NOE )=14.112     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1599.936        E(kin)=790.801       temperature=986.243    |
 | Etotal =809.136    grad(E)=59.152     E(BOND)=246.849    E(ANGL)=387.394    |
 | E(IMPR)=78.956     E(VDW )=17.883     E(CDIH)=58.469     E(NOE )=19.585     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1606.030        E(kin)=784.619       temperature=978.534    |
 | Etotal =821.410    grad(E)=63.537     E(BOND)=247.959    E(ANGL)=375.041    |
 | E(IMPR)=71.873     E(VDW )=16.536     E(CDIH)=82.365     E(NOE )=27.635     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1601.526        E(kin)=837.614       temperature=1044.625   |
 | Etotal =763.913    grad(E)=61.879     E(BOND)=223.162    E(ANGL)=367.770    |
 | E(IMPR)=84.121     E(VDW )=15.465     E(CDIH)=51.928     E(NOE )=21.467     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1572.561        E(kin)=802.051       temperature=1000.273   |
 | Etotal =770.511    grad(E)=62.968     E(BOND)=249.717    E(ANGL)=362.287    |
 | E(IMPR)=77.881     E(VDW )=12.884     E(CDIH)=41.696     E(NOE )=26.046     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1595.483        E(kin)=864.813       temperature=1078.547   |
 | Etotal =730.670    grad(E)=62.122     E(BOND)=224.739    E(ANGL)=344.970    |
 | E(IMPR)=83.220     E(VDW )=11.305     E(CDIH)=39.273     E(NOE )=27.162     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1579.486        E(kin)=788.583       temperature=983.477    |
 | Etotal =790.903    grad(E)=63.256     E(BOND)=239.889    E(ANGL)=409.573    |
 | E(IMPR)=68.277     E(VDW )=12.113     E(CDIH)=38.635     E(NOE )=22.415     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1583.401        E(kin)=856.182       temperature=1067.783   |
 | Etotal =727.219    grad(E)=60.255     E(BOND)=217.329    E(ANGL)=360.067    |
 | E(IMPR)=66.776     E(VDW )=12.961     E(CDIH)=31.089     E(NOE )=38.997     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1577.274        E(kin)=821.990       temperature=1025.140   |
 | Etotal =755.285    grad(E)=61.072     E(BOND)=264.060    E(ANGL)=352.302    |
 | E(IMPR)=70.567     E(VDW )=14.076     E(CDIH)=40.184     E(NOE )=14.095     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1588.378        E(kin)=834.964       temperature=1041.321   |
 | Etotal =753.413    grad(E)=60.013     E(BOND)=227.642    E(ANGL)=355.778    |
 | E(IMPR)=93.993     E(VDW )=15.864     E(CDIH)=34.328     E(NOE )=25.808     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1620.851        E(kin)=851.178       temperature=1061.543   |
 | Etotal =769.673    grad(E)=60.333     E(BOND)=222.660    E(ANGL)=379.218    |
 | E(IMPR)=84.171     E(VDW )=16.229     E(CDIH)=46.626     E(NOE )=20.769     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1601.410        E(kin)=787.818       temperature=982.523    |
 | Etotal =813.592    grad(E)=61.855     E(BOND)=265.536    E(ANGL)=384.203    |
 | E(IMPR)=79.682     E(VDW )=17.061     E(CDIH)=45.258     E(NOE )=21.852     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1577.193        E(kin)=820.378       temperature=1023.130   |
 | Etotal =756.815    grad(E)=62.385     E(BOND)=236.639    E(ANGL)=359.504    |
 | E(IMPR)=79.872     E(VDW )=16.363     E(CDIH)=34.956     E(NOE )=29.481     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1573.046        E(kin)=819.570       temperature=1022.122   |
 | Etotal =753.476    grad(E)=57.962     E(BOND)=197.422    E(ANGL)=393.505    |
 | E(IMPR)=80.202     E(VDW )=16.643     E(CDIH)=35.644     E(NOE )=30.059     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1609.146        E(kin)=789.616       temperature=984.766    |
 | Etotal =819.530    grad(E)=63.020     E(BOND)=232.651    E(ANGL)=395.175    |
 | E(IMPR)=89.503     E(VDW )=18.214     E(CDIH)=52.026     E(NOE )=31.961     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1610.473        E(kin)=792.013       temperature=987.755    |
 | Etotal =818.460    grad(E)=63.779     E(BOND)=256.742    E(ANGL)=408.421    |
 | E(IMPR)=76.535     E(VDW )=19.138     E(CDIH)=44.274     E(NOE )=13.350     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1590.019        E(kin)=814.331       temperature=1015.589   |
 | Etotal =775.687    grad(E)=60.796     E(BOND)=275.852    E(ANGL)=365.652    |
 | E(IMPR)=69.917     E(VDW )=18.449     E(CDIH)=39.827     E(NOE )=5.990      |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1584.868        E(kin)=823.430       temperature=1026.936   |
 | Etotal =761.439    grad(E)=61.856     E(BOND)=240.200    E(ANGL)=363.211    |
 | E(IMPR)=84.270     E(VDW )=19.084     E(CDIH)=31.648     E(NOE )=23.027     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1560.238        E(kin)=814.355       temperature=1015.619   |
 | Etotal =745.883    grad(E)=60.307     E(BOND)=213.941    E(ANGL)=361.437    |
 | E(IMPR)=94.971     E(VDW )=19.302     E(CDIH)=38.528     E(NOE )=17.704     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1586.450        E(kin)=788.048       temperature=982.810    |
 | Etotal =798.402    grad(E)=65.498     E(BOND)=260.887    E(ANGL)=387.194    |
 | E(IMPR)=80.855     E(VDW )=19.523     E(CDIH)=35.697     E(NOE )=14.247     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1587.487        E(kin)=810.391       temperature=1010.675   |
 | Etotal =777.096    grad(E)=63.876     E(BOND)=234.802    E(ANGL)=386.789    |
 | E(IMPR)=75.620     E(VDW )=19.265     E(CDIH)=43.864     E(NOE )=16.757     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1586.683        E(kin)=821.661       temperature=1024.731   |
 | Etotal =765.021    grad(E)=60.683     E(BOND)=244.452    E(ANGL)=373.656    |
 | E(IMPR)=75.799     E(VDW )=19.093     E(CDIH)=36.352     E(NOE )=15.670     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1581.148        E(kin)=820.528       temperature=1023.317   |
 | Etotal =760.620    grad(E)=61.899     E(BOND)=259.924    E(ANGL)=346.442    |
 | E(IMPR)=69.533     E(VDW )=18.921     E(CDIH)=40.109     E(NOE )=25.692     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1572.041        E(kin)=822.426       temperature=1025.684   |
 | Etotal =749.615    grad(E)=63.734     E(BOND)=231.225    E(ANGL)=372.986    |
 | E(IMPR)=66.010     E(VDW )=19.932     E(CDIH)=37.931     E(NOE )=21.530     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1565.589        E(kin)=784.995       temperature=979.002    |
 | Etotal =780.594    grad(E)=65.737     E(BOND)=263.282    E(ANGL)=376.472    |
 | E(IMPR)=66.731     E(VDW )=21.033     E(CDIH)=36.593     E(NOE )=16.483     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1571.141        E(kin)=832.526       temperature=1038.280   |
 | Etotal =738.616    grad(E)=61.919     E(BOND)=240.533    E(ANGL)=357.452    |
 | E(IMPR)=70.084     E(VDW )=24.213     E(CDIH)=35.821     E(NOE )=10.514     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1584.299        E(kin)=805.859       temperature=1005.023   |
 | Etotal =778.440    grad(E)=64.003     E(BOND)=240.454    E(ANGL)=364.955    |
 | E(IMPR)=97.039     E(VDW )=26.963     E(CDIH)=35.951     E(NOE )=13.079     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1623.096        E(kin)=798.172       temperature=995.435    |
 | Etotal =824.925    grad(E)=65.463     E(BOND)=263.882    E(ANGL)=402.044    |
 | E(IMPR)=74.037     E(VDW )=29.158     E(CDIH)=38.314     E(NOE )=17.490     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1617.602        E(kin)=763.093       temperature=951.687    |
 | Etotal =854.510    grad(E)=65.458     E(BOND)=274.013    E(ANGL)=383.681    |
 | E(IMPR)=103.303    E(VDW )=27.710     E(CDIH)=37.795     E(NOE )=28.007     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1597.995        E(kin)=777.183       temperature=969.260    |
 | Etotal =820.811    grad(E)=64.821     E(BOND)=244.654    E(ANGL)=410.414    |
 | E(IMPR)=91.017     E(VDW )=25.464     E(CDIH)=34.226     E(NOE )=15.036     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1587.903        E(kin)=777.015       temperature=969.050    |
 | Etotal =810.889    grad(E)=66.354     E(BOND)=260.239    E(ANGL)=373.874    |
 | E(IMPR)=82.468     E(VDW )=22.158     E(CDIH)=39.366     E(NOE )=32.784     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1602.450        E(kin)=772.338       temperature=963.217    |
 | Etotal =830.111    grad(E)=68.089     E(BOND)=271.134    E(ANGL)=386.197    |
 | E(IMPR)=97.148     E(VDW )=21.580     E(CDIH)=32.330     E(NOE )=21.723     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1576.393        E(kin)=811.253       temperature=1011.750   |
 | Etotal =765.139    grad(E)=62.967     E(BOND)=280.474    E(ANGL)=335.779    |
 | E(IMPR)=71.825     E(VDW )=20.754     E(CDIH)=38.038     E(NOE )=18.269     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1579.841        E(kin)=786.012       temperature=980.270    |
 | Etotal =793.829    grad(E)=66.257     E(BOND)=260.186    E(ANGL)=370.204    |
 | E(IMPR)=79.219     E(VDW )=22.181     E(CDIH)=43.138     E(NOE )=18.901     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1569.284        E(kin)=816.466       temperature=1018.251   |
 | Etotal =752.818    grad(E)=65.420     E(BOND)=259.743    E(ANGL)=349.343    |
 | E(IMPR)=69.592     E(VDW )=20.445     E(CDIH)=39.329     E(NOE )=14.367     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1589.213        E(kin)=807.264       temperature=1006.775   |
 | Etotal =781.949    grad(E)=65.601     E(BOND)=258.480    E(ANGL)=347.455    |
 | E(IMPR)=91.683     E(VDW )=20.034     E(CDIH)=50.703     E(NOE )=13.593     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1629.616        E(kin)=727.549       temperature=907.359    |
 | Etotal =902.067    grad(E)=69.643     E(BOND)=288.686    E(ANGL)=428.839    |
 | E(IMPR)=89.354     E(VDW )=18.225     E(CDIH)=44.721     E(NOE )=32.242     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1614.237        E(kin)=803.312       temperature=1001.846   |
 | Etotal =810.926    grad(E)=66.534     E(BOND)=289.143    E(ANGL)=345.146    |
 | E(IMPR)=95.436     E(VDW )=17.082     E(CDIH)=44.181     E(NOE )=19.938     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1618.006        E(kin)=758.286       temperature=945.692    |
 | Etotal =859.721    grad(E)=67.168     E(BOND)=291.633    E(ANGL)=372.056    |
 | E(IMPR)=99.141     E(VDW )=15.335     E(CDIH)=55.461     E(NOE )=26.094     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1633.688        E(kin)=819.309       temperature=1021.797   |
 | Etotal =814.379    grad(E)=66.429     E(BOND)=287.312    E(ANGL)=366.761    |
 | E(IMPR)=63.746     E(VDW )=15.784     E(CDIH)=54.145     E(NOE )=26.632     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1609.856        E(kin)=792.703       temperature=988.615    |
 | Etotal =817.153    grad(E)=65.236     E(BOND)=262.906    E(ANGL)=384.261    |
 | E(IMPR)=75.995     E(VDW )=14.832     E(CDIH)=50.661     E(NOE )=28.498     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1586.388        E(kin)=776.159       temperature=967.983    |
 | Etotal =810.228    grad(E)=66.156     E(BOND)=295.237    E(ANGL)=367.028    |
 | E(IMPR)=68.245     E(VDW )=16.220     E(CDIH)=47.051     E(NOE )=16.448     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1628.630        E(kin)=754.740       temperature=941.270    |
 | Etotal =873.891    grad(E)=68.102     E(BOND)=299.019    E(ANGL)=376.834    |
 | E(IMPR)=101.006    E(VDW )=17.943     E(CDIH)=53.035     E(NOE )=26.054     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1611.772        E(kin)=788.128       temperature=982.910    |
 | Etotal =823.643    grad(E)=65.081     E(BOND)=248.760    E(ANGL)=392.349    |
 | E(IMPR)=90.628     E(VDW )=18.483     E(CDIH)=54.664     E(NOE )=18.760     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1605.928        E(kin)=812.350       temperature=1013.118   |
 | Etotal =793.578    grad(E)=66.529     E(BOND)=245.738    E(ANGL)=382.108    |
 | E(IMPR)=83.201     E(VDW )=18.255     E(CDIH)=48.852     E(NOE )=15.423     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1595.989        E(kin)=764.632       temperature=953.607    |
 | Etotal =831.357    grad(E)=65.856     E(BOND)=275.652    E(ANGL)=395.578    |
 | E(IMPR)=74.200     E(VDW )=18.666     E(CDIH)=51.987     E(NOE )=15.275     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1614.135        E(kin)=821.790       temperature=1024.891   |
 | Etotal =792.345    grad(E)=64.713     E(BOND)=236.597    E(ANGL)=371.398    |
 | E(IMPR)=85.001     E(VDW )=18.265     E(CDIH)=61.521     E(NOE )=19.562     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1623.339        E(kin)=837.966       temperature=1045.065   |
 | Etotal =785.373    grad(E)=66.711     E(BOND)=252.526    E(ANGL)=365.914    |
 | E(IMPR)=78.165     E(VDW )=20.214     E(CDIH)=58.549     E(NOE )=10.005     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1626.534        E(kin)=806.516       temperature=1005.843   |
 | Etotal =820.018    grad(E)=68.142     E(BOND)=297.854    E(ANGL)=368.223    |
 | E(IMPR)=68.745     E(VDW )=20.966     E(CDIH)=49.200     E(NOE )=15.031     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1612.382        E(kin)=802.062       temperature=1000.287   |
 | Etotal =810.320    grad(E)=67.215     E(BOND)=262.085    E(ANGL)=380.584    |
 | E(IMPR)=79.636     E(VDW )=21.475     E(CDIH)=47.951     E(NOE )=18.590     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1595.107        E(kin)=798.352       temperature=995.660    |
 | Etotal =796.755    grad(E)=64.784     E(BOND)=262.170    E(ANGL)=365.401    |
 | E(IMPR)=77.103     E(VDW )=21.102     E(CDIH)=54.996     E(NOE )=15.984     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1619.058        E(kin)=810.560       temperature=1010.885   |
 | Etotal =808.498    grad(E)=67.512     E(BOND)=262.282    E(ANGL)=389.683    |
 | E(IMPR)=75.453     E(VDW )=20.723     E(CDIH)=43.064     E(NOE )=17.293     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1616.058        E(kin)=788.148       temperature=982.934    |
 | Etotal =827.910    grad(E)=69.314     E(BOND)=248.365    E(ANGL)=409.131    |
 | E(IMPR)=80.061     E(VDW )=20.100     E(CDIH)=45.745     E(NOE )=24.507     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1635.022        E(kin)=801.988       temperature=1000.195   |
 | Etotal =833.034    grad(E)=70.596     E(BOND)=295.825    E(ANGL)=380.050    |
 | E(IMPR)=81.604     E(VDW )=22.352     E(CDIH)=46.479     E(NOE )=6.724      |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1607.493        E(kin)=770.841       temperature=961.350    |
 | Etotal =836.652    grad(E)=68.951     E(BOND)=280.197    E(ANGL)=387.568    |
 | E(IMPR)=87.493     E(VDW )=23.181     E(CDIH)=36.300     E(NOE )=21.912     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1613.699        E(kin)=772.561       temperature=963.495    |
 | Etotal =841.138    grad(E)=68.300     E(BOND)=261.927    E(ANGL)=412.650    |
 | E(IMPR)=80.951     E(VDW )=24.970     E(CDIH)=36.668     E(NOE )=23.972     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1613.952        E(kin)=789.497       temperature=984.617    |
 | Etotal =824.455    grad(E)=69.587     E(BOND)=263.478    E(ANGL)=387.611    |
 | E(IMPR)=72.493     E(VDW )=24.690     E(CDIH)=44.067     E(NOE )=32.115     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1626.173        E(kin)=821.924       temperature=1025.058   |
 | Etotal =804.250    grad(E)=70.334     E(BOND)=260.284    E(ANGL)=379.375    |
 | E(IMPR)=79.095     E(VDW )=27.203     E(CDIH)=30.133     E(NOE )=28.159     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1604.167        E(kin)=766.996       temperature=956.555    |
 | Etotal =837.171    grad(E)=70.873     E(BOND)=289.981    E(ANGL)=385.622    |
 | E(IMPR)=72.110     E(VDW )=26.992     E(CDIH)=33.418     E(NOE )=29.049     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1603.162        E(kin)=797.660       temperature=994.797    |
 | Etotal =805.503    grad(E)=70.232     E(BOND)=258.012    E(ANGL)=381.463    |
 | E(IMPR)=82.803     E(VDW )=26.938     E(CDIH)=33.160     E(NOE )=23.127     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1584.614        E(kin)=785.095       temperature=979.127    |
 | Etotal =799.519    grad(E)=67.507     E(BOND)=253.030    E(ANGL)=399.840    |
 | E(IMPR)=80.399     E(VDW )=20.979     E(CDIH)=35.910     E(NOE )=9.360      |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1588.440        E(kin)=788.683       temperature=983.602    |
 | Etotal =799.757    grad(E)=70.870     E(BOND)=266.032    E(ANGL)=383.257    |
 | E(IMPR)=67.421     E(VDW )=18.734     E(CDIH)=34.883     E(NOE )=29.429     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1570.273        E(kin)=787.082       temperature=981.606    |
 | Etotal =783.190    grad(E)=67.246     E(BOND)=272.910    E(ANGL)=348.721    |
 | E(IMPR)=87.747     E(VDW )=17.319     E(CDIH)=36.342     E(NOE )=20.152     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1562.994        E(kin)=774.970       temperature=966.499    |
 | Etotal =788.024    grad(E)=71.616     E(BOND)=270.252    E(ANGL)=379.984    |
 | E(IMPR)=60.887     E(VDW )=16.753     E(CDIH)=38.416     E(NOE )=21.732     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1556.295        E(kin)=801.710       temperature=999.849    |
 | Etotal =754.585    grad(E)=68.556     E(BOND)=281.889    E(ANGL)=343.904    |
 | E(IMPR)=69.448     E(VDW )=16.603     E(CDIH)=27.597     E(NOE )=15.144     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1577.687        E(kin)=781.054       temperature=974.087    |
 | Etotal =796.634    grad(E)=71.016     E(BOND)=308.067    E(ANGL)=353.119    |
 | E(IMPR)=70.596     E(VDW )=15.984     E(CDIH)=34.827     E(NOE )=14.040     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1581.265        E(kin)=768.328       temperature=958.216    |
 | Etotal =812.937    grad(E)=65.183     E(BOND)=266.132    E(ANGL)=399.521    |
 | E(IMPR)=79.477     E(VDW )=15.396     E(CDIH)=37.947     E(NOE )=14.465     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1601.989        E(kin)=803.661       temperature=1002.282   |
 | Etotal =798.328    grad(E)=69.321     E(BOND)=270.996    E(ANGL)=363.587    |
 | E(IMPR)=79.177     E(VDW )=18.000     E(CDIH)=43.520     E(NOE )=23.048     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1602.280        E(kin)=794.793       temperature=991.222    |
 | Etotal =807.487    grad(E)=68.934     E(BOND)=276.251    E(ANGL)=367.970    |
 | E(IMPR)=79.447     E(VDW )=18.133     E(CDIH)=40.916     E(NOE )=24.771     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1596.097        E(kin)=824.049       temperature=1027.709   |
 | Etotal =772.048    grad(E)=65.469     E(BOND)=259.188    E(ANGL)=352.074    |
 | E(IMPR)=89.117     E(VDW )=17.724     E(CDIH)=37.855     E(NOE )=16.090     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1569.602        E(kin)=822.718       temperature=1026.048   |
 | Etotal =746.884    grad(E)=61.844     E(BOND)=272.626    E(ANGL)=320.953    |
 | E(IMPR)=75.766     E(VDW )=16.687     E(CDIH)=34.597     E(NOE )=26.256     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1606.971        E(kin)=833.324       temperature=1039.276   |
 | Etotal =773.647    grad(E)=67.729     E(BOND)=251.069    E(ANGL)=360.820    |
 | E(IMPR)=87.319     E(VDW )=16.493     E(CDIH)=33.700     E(NOE )=24.245     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1591.673        E(kin)=842.143       temperature=1050.275   |
 | Etotal =749.530    grad(E)=64.683     E(BOND)=225.733    E(ANGL)=371.663    |
 | E(IMPR)=66.092     E(VDW )=18.326     E(CDIH)=32.490     E(NOE )=35.227     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1574.601        E(kin)=804.239       temperature=1003.002   |
 | Etotal =770.363    grad(E)=64.025     E(BOND)=255.452    E(ANGL)=369.180    |
 | E(IMPR)=72.161     E(VDW )=18.774     E(CDIH)=37.378     E(NOE )=17.417     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1608.121        E(kin)=852.841       temperature=1063.616   |
 | Etotal =755.280    grad(E)=65.236     E(BOND)=248.494    E(ANGL)=347.444    |
 | E(IMPR)=83.260     E(VDW )=20.078     E(CDIH)=31.878     E(NOE )=24.128     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1563.713        E(kin)=851.769       temperature=1062.280   |
 | Etotal =711.944    grad(E)=59.737     E(BOND)=226.484    E(ANGL)=342.140    |
 | E(IMPR)=74.593     E(VDW )=18.683     E(CDIH)=29.069     E(NOE )=20.976     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1592.470        E(kin)=807.261       temperature=1006.771   |
 | Etotal =785.209    grad(E)=65.406     E(BOND)=248.446    E(ANGL)=396.115    |
 | E(IMPR)=71.693     E(VDW )=18.726     E(CDIH)=32.724     E(NOE )=17.505     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1572.485        E(kin)=835.402       temperature=1041.867   |
 | Etotal =737.082    grad(E)=63.242     E(BOND)=216.371    E(ANGL)=380.558    |
 | E(IMPR)=61.651     E(VDW )=17.884     E(CDIH)=41.210     E(NOE )=19.408     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1578.087        E(kin)=833.561       temperature=1039.571   |
 | Etotal =744.526    grad(E)=61.907     E(BOND)=253.110    E(ANGL)=363.030    |
 | E(IMPR)=67.652     E(VDW )=18.444     E(CDIH)=32.233     E(NOE )=10.058     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1564.727        E(kin)=770.473       temperature=960.892    |
 | Etotal =794.254    grad(E)=67.899     E(BOND)=293.863    E(ANGL)=382.577    |
 | E(IMPR)=55.887     E(VDW )=18.385     E(CDIH)=34.766     E(NOE )=8.777      |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1562.835        E(kin)=783.478       temperature=977.111    |
 | Etotal =779.356    grad(E)=67.193     E(BOND)=262.295    E(ANGL)=394.884    |
 | E(IMPR)=54.862     E(VDW )=18.190     E(CDIH)=32.371     E(NOE )=16.755     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1564.556        E(kin)=769.241       temperature=959.355    |
 | Etotal =795.314    grad(E)=67.370     E(BOND)=286.762    E(ANGL)=368.483    |
 | E(IMPR)=83.616     E(VDW )=17.066     E(CDIH)=24.035     E(NOE )=15.353     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1576.109        E(kin)=793.792       temperature=989.973    |
 | Etotal =782.317    grad(E)=66.411     E(BOND)=269.763    E(ANGL)=371.883    |
 | E(IMPR)=79.084     E(VDW )=17.065     E(CDIH)=28.273     E(NOE )=16.249     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1556.082        E(kin)=820.440       temperature=1023.208   |
 | Etotal =735.642    grad(E)=65.877     E(BOND)=249.189    E(ANGL)=360.271    |
 | E(IMPR)=61.592     E(VDW )=16.900     E(CDIH)=28.635     E(NOE )=19.056     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1585.320        E(kin)=803.337       temperature=1001.877   |
 | Etotal =781.983    grad(E)=64.248     E(BOND)=260.525    E(ANGL)=353.091    |
 | E(IMPR)=87.085     E(VDW )=16.919     E(CDIH)=38.530     E(NOE )=25.834     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1639.178        E(kin)=810.767       temperature=1011.143   |
 | Etotal =828.412    grad(E)=67.224     E(BOND)=265.694    E(ANGL)=408.511    |
 | E(IMPR)=71.912     E(VDW )=16.831     E(CDIH)=40.162     E(NOE )=25.302     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1618.969        E(kin)=817.703       temperature=1019.794   |
 | Etotal =801.266    grad(E)=66.941     E(BOND)=262.511    E(ANGL)=382.953    |
 | E(IMPR)=69.730     E(VDW )=16.311     E(CDIH)=46.344     E(NOE )=23.417     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1621.897        E(kin)=791.246       temperature=986.798    |
 | Etotal =830.651    grad(E)=66.737     E(BOND)=256.883    E(ANGL)=398.044    |
 | E(IMPR)=78.076     E(VDW )=16.323     E(CDIH)=58.535     E(NOE )=22.790     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1643.112        E(kin)=824.051       temperature=1027.710   |
 | Etotal =819.061    grad(E)=65.384     E(BOND)=269.538    E(ANGL)=386.413    |
 | E(IMPR)=78.307     E(VDW )=16.245     E(CDIH)=50.505     E(NOE )=18.052     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1602.188        E(kin)=814.157       temperature=1015.372   |
 | Etotal =788.030    grad(E)=68.589     E(BOND)=274.154    E(ANGL)=390.090    |
 | E(IMPR)=60.568     E(VDW )=16.483     E(CDIH)=38.330     E(NOE )=8.405      |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1591.727        E(kin)=793.086       temperature=989.094    |
 | Etotal =798.640    grad(E)=69.188     E(BOND)=292.527    E(ANGL)=354.315    |
 | E(IMPR)=71.076     E(VDW )=14.353     E(CDIH)=38.516     E(NOE )=27.852     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1585.374        E(kin)=812.494       temperature=1013.297   |
 | Etotal =772.881    grad(E)=67.669     E(BOND)=235.913    E(ANGL)=390.731    |
 | E(IMPR)=60.416     E(VDW )=13.418     E(CDIH)=45.869     E(NOE )=26.534     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1566.339        E(kin)=773.046       temperature=964.101    |
 | Etotal =793.293    grad(E)=69.031     E(BOND)=295.285    E(ANGL)=352.442    |
 | E(IMPR)=78.005     E(VDW )=12.846     E(CDIH)=39.959     E(NOE )=14.755     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1577.864        E(kin)=782.050       temperature=975.330    |
 | Etotal =795.814    grad(E)=68.005     E(BOND)=292.149    E(ANGL)=335.914    |
 | E(IMPR)=91.873     E(VDW )=13.264     E(CDIH)=40.451     E(NOE )=22.163     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1582.172        E(kin)=804.248       temperature=1003.014   |
 | Etotal =777.924    grad(E)=66.020     E(BOND)=253.142    E(ANGL)=365.554    |
 | E(IMPR)=82.596     E(VDW )=15.307     E(CDIH)=37.405     E(NOE )=23.921     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1567.491        E(kin)=783.877       temperature=977.608    |
 | Etotal =783.614    grad(E)=65.415     E(BOND)=252.680    E(ANGL)=392.116    |
 | E(IMPR)=71.875     E(VDW )=16.785     E(CDIH)=30.251     E(NOE )=19.908     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1574.231        E(kin)=789.928       temperature=985.155    |
 | Etotal =784.303    grad(E)=66.724     E(BOND)=292.108    E(ANGL)=326.230    |
 | E(IMPR)=81.847     E(VDW )=17.239     E(CDIH)=33.611     E(NOE )=33.268     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1598.650        E(kin)=793.366       temperature=989.442    |
 | Etotal =805.284    grad(E)=66.027     E(BOND)=296.066    E(ANGL)=340.849    |
 | E(IMPR)=96.002     E(VDW )=18.127     E(CDIH)=36.754     E(NOE )=17.485     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1572.863        E(kin)=791.129       temperature=986.652    |
 | Etotal =781.734    grad(E)=66.161     E(BOND)=280.944    E(ANGL)=354.447    |
 | E(IMPR)=90.315     E(VDW )=15.453     E(CDIH)=28.709     E(NOE )=11.866     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1581.419        E(kin)=825.397       temperature=1029.389   |
 | Etotal =756.023    grad(E)=66.292     E(BOND)=286.839    E(ANGL)=350.480    |
 | E(IMPR)=71.224     E(VDW )=15.509     E(CDIH)=21.698     E(NOE )=10.273     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1575.568        E(kin)=808.903       temperature=1008.819   |
 | Etotal =766.665    grad(E)=63.635     E(BOND)=260.912    E(ANGL)=358.195    |
 | E(IMPR)=81.306     E(VDW )=16.444     E(CDIH)=32.577     E(NOE )=17.232     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1588.330        E(kin)=798.806       temperature=996.227    |
 | Etotal =789.524    grad(E)=64.879     E(BOND)=245.872    E(ANGL)=400.997    |
 | E(IMPR)=76.616     E(VDW )=16.426     E(CDIH)=35.108     E(NOE )=14.505     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1581.876        E(kin)=802.553       temperature=1000.899   |
 | Etotal =779.323    grad(E)=67.953     E(BOND)=267.729    E(ANGL)=389.277    |
 | E(IMPR)=64.578     E(VDW )=16.072     E(CDIH)=28.258     E(NOE )=13.409     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1581.520        E(kin)=774.811       temperature=966.302    |
 | Etotal =806.708    grad(E)=68.471     E(BOND)=266.735    E(ANGL)=400.729    |
 | E(IMPR)=83.411     E(VDW )=15.641     E(CDIH)=30.624     E(NOE )=9.567      |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1568.684        E(kin)=848.637       temperature=1058.373   |
 | Etotal =720.047    grad(E)=64.256     E(BOND)=244.321    E(ANGL)=334.389    |
 | E(IMPR)=62.837     E(VDW )=14.992     E(CDIH)=36.440     E(NOE )=27.068     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1573.999        E(kin)=872.104       temperature=1087.640   |
 | Etotal =701.895    grad(E)=64.596     E(BOND)=240.981    E(ANGL)=323.595    |
 | E(IMPR)=56.942     E(VDW )=15.745     E(CDIH)=43.262     E(NOE )=21.368     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1575.842        E(kin)=766.358       temperature=955.759    |
 | Etotal =809.484    grad(E)=67.680     E(BOND)=260.850    E(ANGL)=388.782    |
 | E(IMPR)=88.539     E(VDW )=16.273     E(CDIH)=40.433     E(NOE )=14.608     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1577.240        E(kin)=835.776       temperature=1042.334   |
 | Etotal =741.463    grad(E)=64.024     E(BOND)=254.000    E(ANGL)=328.268    |
 | E(IMPR)=79.211     E(VDW )=16.714     E(CDIH)=45.817     E(NOE )=17.454     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1596.226        E(kin)=764.613       temperature=953.583    |
 | Etotal =831.613    grad(E)=67.744     E(BOND)=285.970    E(ANGL)=393.106    |
 | E(IMPR)=78.783     E(VDW )=16.601     E(CDIH)=38.581     E(NOE )=18.573     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1594.220        E(kin)=790.615       temperature=986.012    |
 | Etotal =803.605    grad(E)=67.745     E(BOND)=285.652    E(ANGL)=359.348    |
 | E(IMPR)=99.177     E(VDW )=16.555     E(CDIH)=29.060     E(NOE )=13.812     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1599.141        E(kin)=776.723       temperature=968.685    |
 | Etotal =822.418    grad(E)=66.835     E(BOND)=251.157    E(ANGL)=396.168    |
 | E(IMPR)=102.120    E(VDW )=17.519     E(CDIH)=38.364     E(NOE )=17.090     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1634.544        E(kin)=817.486       temperature=1019.523   |
 | Etotal =817.058    grad(E)=67.186     E(BOND)=246.708    E(ANGL)=387.705    |
 | E(IMPR)=105.345    E(VDW )=17.070     E(CDIH)=43.638     E(NOE )=16.592     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1624.388        E(kin)=843.471       temperature=1051.931   |
 | Etotal =780.917    grad(E)=65.256     E(BOND)=272.277    E(ANGL)=335.852    |
 | E(IMPR)=82.492     E(VDW )=16.911     E(CDIH)=60.306     E(NOE )=13.078     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1631.534        E(kin)=801.615       temperature=999.730    |
 | Etotal =829.919    grad(E)=67.677     E(BOND)=296.664    E(ANGL)=382.106    |
 | E(IMPR)=68.577     E(VDW )=14.579     E(CDIH)=53.735     E(NOE )=14.258     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1611.400        E(kin)=804.773       temperature=1003.668   |
 | Etotal =806.627    grad(E)=68.572     E(BOND)=237.005    E(ANGL)=416.629    |
 | E(IMPR)=69.139     E(VDW )=12.820     E(CDIH)=48.635     E(NOE )=22.399     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1615.141        E(kin)=789.733       temperature=984.911    |
 | Etotal =825.409    grad(E)=66.542     E(BOND)=274.196    E(ANGL)=377.806    |
 | E(IMPR)=88.815     E(VDW )=11.869     E(CDIH)=52.130     E(NOE )=20.592     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1610.258        E(kin)=762.385       temperature=950.804    |
 | Etotal =847.873    grad(E)=69.674     E(BOND)=268.020    E(ANGL)=406.444    |
 | E(IMPR)=81.010     E(VDW )=13.589     E(CDIH)=61.681     E(NOE )=17.128     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1617.326        E(kin)=829.037       temperature=1033.929   |
 | Etotal =788.289    grad(E)=63.528     E(BOND)=262.839    E(ANGL)=372.398    |
 | E(IMPR)=54.784     E(VDW )=14.275     E(CDIH)=65.554     E(NOE )=18.439     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1626.323        E(kin)=794.336       temperature=990.652    |
 | Etotal =831.987    grad(E)=69.899     E(BOND)=269.139    E(ANGL)=379.390    |
 | E(IMPR)=83.131     E(VDW )=13.659     E(CDIH)=67.407     E(NOE )=19.260     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1612.794        E(kin)=806.972       temperature=1006.411   |
 | Etotal =805.823    grad(E)=69.282     E(BOND)=305.908    E(ANGL)=329.462    |
 | E(IMPR)=77.816     E(VDW )=15.342     E(CDIH)=58.582     E(NOE )=18.712     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1589.024        E(kin)=845.376       temperature=1054.306   |
 | Etotal =743.649    grad(E)=62.671     E(BOND)=227.917    E(ANGL)=344.284    |
 | E(IMPR)=82.127     E(VDW )=14.765     E(CDIH)=48.399     E(NOE )=26.156     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1584.296        E(kin)=786.811       temperature=981.268    |
 | Etotal =797.484    grad(E)=66.958     E(BOND)=251.729    E(ANGL)=387.109    |
 | E(IMPR)=79.025     E(VDW )=14.954     E(CDIH)=44.623     E(NOE )=20.046     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1582.370        E(kin)=794.008       temperature=990.242    |
 | Etotal =788.362    grad(E)=64.590     E(BOND)=265.123    E(ANGL)=378.248    |
 | E(IMPR)=73.982     E(VDW )=14.216     E(CDIH)=36.870     E(NOE )=19.923     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1607.056        E(kin)=814.068       temperature=1015.261   |
 | Etotal =792.988    grad(E)=65.535     E(BOND)=276.002    E(ANGL)=362.346    |
 | E(IMPR)=90.518     E(VDW )=13.470     E(CDIH)=34.819     E(NOE )=15.833     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1599.079        E(kin)=776.491       temperature=968.397    |
 | Etotal =822.588    grad(E)=70.451     E(BOND)=299.508    E(ANGL)=386.507    |
 | E(IMPR)=73.510     E(VDW )=14.749     E(CDIH)=37.706     E(NOE )=10.607     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1587.063        E(kin)=810.560       temperature=1010.886   |
 | Etotal =776.503    grad(E)=64.198     E(BOND)=248.644    E(ANGL)=376.472    |
 | E(IMPR)=77.277     E(VDW )=17.777     E(CDIH)=45.401     E(NOE )=10.931     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1590.997        E(kin)=786.823       temperature=981.282    |
 | Etotal =804.174    grad(E)=68.165     E(BOND)=292.562    E(ANGL)=384.156    |
 | E(IMPR)=69.956     E(VDW )=19.551     E(CDIH)=30.797     E(NOE )=7.151      |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1591.891        E(kin)=814.667       temperature=1016.008   |
 | Etotal =777.224    grad(E)=63.436     E(BOND)=232.826    E(ANGL)=388.178    |
 | E(IMPR)=101.397    E(VDW )=20.799     E(CDIH)=23.018     E(NOE )=11.006     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1593.706        E(kin)=787.864       temperature=982.580    |
 | Etotal =805.843    grad(E)=65.326     E(BOND)=265.816    E(ANGL)=384.096    |
 | E(IMPR)=68.394     E(VDW )=20.800     E(CDIH)=27.612     E(NOE )=39.125     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1621.966        E(kin)=800.170       temperature=997.927    |
 | Etotal =821.796    grad(E)=64.314     E(BOND)=275.395    E(ANGL)=392.740    |
 | E(IMPR)=74.511     E(VDW )=21.991     E(CDIH)=26.311     E(NOE )=30.848     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1615.387        E(kin)=804.290       temperature=1003.066   |
 | Etotal =811.097    grad(E)=65.108     E(BOND)=278.203    E(ANGL)=361.566    |
 | E(IMPR)=75.511     E(VDW )=23.693     E(CDIH)=23.942     E(NOE )=48.182     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1608.905        E(kin)=795.510       temperature=992.116    |
 | Etotal =813.395    grad(E)=67.125     E(BOND)=244.101    E(ANGL)=372.575    |
 | E(IMPR)=97.429     E(VDW )=23.611     E(CDIH)=24.404     E(NOE )=51.275     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1656.595        E(kin)=782.005       temperature=975.273    |
 | Etotal =874.590    grad(E)=68.878     E(BOND)=285.777    E(ANGL)=389.054    |
 | E(IMPR)=93.230     E(VDW )=23.162     E(CDIH)=28.480     E(NOE )=54.886     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1629.041        E(kin)=829.787       temperature=1034.865   |
 | Etotal =799.253    grad(E)=65.123     E(BOND)=258.489    E(ANGL)=366.209    |
 | E(IMPR)=77.421     E(VDW )=22.787     E(CDIH)=18.828     E(NOE )=55.520     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1652.888        E(kin)=818.882       temperature=1021.264   |
 | Etotal =834.006    grad(E)=70.909     E(BOND)=281.882    E(ANGL)=359.675    |
 | E(IMPR)=82.076     E(VDW )=22.493     E(CDIH)=23.945     E(NOE )=63.935     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1650.595        E(kin)=806.260       temperature=1005.523   |
 | Etotal =844.335    grad(E)=68.808     E(BOND)=292.339    E(ANGL)=355.068    |
 | E(IMPR)=80.541     E(VDW )=21.942     E(CDIH)=20.494     E(NOE )=73.950     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1660.386        E(kin)=807.089       temperature=1006.557   |
 | Etotal =853.296    grad(E)=67.040     E(BOND)=292.500    E(ANGL)=374.493    |
 | E(IMPR)=86.408     E(VDW )=22.020     E(CDIH)=15.834     E(NOE )=62.042     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1640.258        E(kin)=795.087       temperature=991.588    |
 | Etotal =845.171    grad(E)=67.465     E(BOND)=295.079    E(ANGL)=365.338    |
 | E(IMPR)=94.455     E(VDW )=20.207     E(CDIH)=10.510     E(NOE )=59.583     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1619.741        E(kin)=797.621       temperature=994.749    |
 | Etotal =822.120    grad(E)=70.225     E(BOND)=277.781    E(ANGL)=374.541    |
 | E(IMPR)=78.091     E(VDW )=19.803     E(CDIH)=10.529     E(NOE )=61.374     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1582.735        E(kin)=799.524       temperature=997.122    |
 | Etotal =783.210    grad(E)=65.038     E(BOND)=266.075    E(ANGL)=341.780    |
 | E(IMPR)=93.153     E(VDW )=19.459     E(CDIH)=10.493     E(NOE )=52.250     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1604.103        E(kin)=809.517       temperature=1009.585   |
 | Etotal =794.586    grad(E)=68.275     E(BOND)=278.088    E(ANGL)=358.493    |
 | E(IMPR)=83.920     E(VDW )=20.524     E(CDIH)=9.974      E(NOE )=43.588     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1612.255        E(kin)=818.640       temperature=1020.963   |
 | Etotal =793.614    grad(E)=67.001     E(BOND)=298.607    E(ANGL)=328.822    |
 | E(IMPR)=88.359     E(VDW )=20.499     E(CDIH)=12.151     E(NOE )=45.177     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1623.288        E(kin)=866.475       temperature=1080.620   |
 | Etotal =756.813    grad(E)=64.430     E(BOND)=239.230    E(ANGL)=362.464    |
 | E(IMPR)=91.545     E(VDW )=19.302     E(CDIH)=9.660      E(NOE )=34.611     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1611.456        E(kin)=816.744       temperature=1018.598   |
 | Etotal =794.712    grad(E)=66.345     E(BOND)=296.142    E(ANGL)=364.954    |
 | E(IMPR)=86.419     E(VDW )=19.817     E(CDIH)=10.759     E(NOE )=16.621     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1619.279        E(kin)=794.593       temperature=990.972    |
 | Etotal =824.686    grad(E)=69.852     E(BOND)=302.414    E(ANGL)=385.207    |
 | E(IMPR)=83.324     E(VDW )=18.734     E(CDIH)=18.727     E(NOE )=16.281     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1612.306        E(kin)=805.881       temperature=1005.050   |
 | Etotal =806.425    grad(E)=68.631     E(BOND)=260.036    E(ANGL)=398.640    |
 | E(IMPR)=91.344     E(VDW )=19.571     E(CDIH)=21.144     E(NOE )=15.690     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1620.099        E(kin)=777.410       temperature=969.543    |
 | Etotal =842.689    grad(E)=71.045     E(BOND)=290.763    E(ANGL)=394.086    |
 | E(IMPR)=93.563     E(VDW )=19.508     E(CDIH)=23.906     E(NOE )=20.863     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1611.122        E(kin)=831.363       temperature=1036.830   |
 | Etotal =779.758    grad(E)=68.281     E(BOND)=279.411    E(ANGL)=371.127    |
 | E(IMPR)=73.526     E(VDW )=18.513     E(CDIH)=20.489     E(NOE )=16.692     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1619.341        E(kin)=797.861       temperature=995.048    |
 | Etotal =821.479    grad(E)=69.716     E(BOND)=310.906    E(ANGL)=372.847    |
 | E(IMPR)=79.799     E(VDW )=17.051     E(CDIH)=24.022     E(NOE )=16.853     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1574.084        E(kin)=785.633       temperature=979.798    |
 | Etotal =788.450    grad(E)=66.962     E(BOND)=281.023    E(ANGL)=360.880    |
 | E(IMPR)=87.514     E(VDW )=16.059     E(CDIH)=25.835     E(NOE )=17.140     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1590.618        E(kin)=829.849       temperature=1034.942   |
 | Etotal =760.769    grad(E)=67.211     E(BOND)=272.531    E(ANGL)=357.972    |
 | E(IMPR)=65.902     E(VDW )=14.675     E(CDIH)=15.750     E(NOE )=33.940     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1587.537        E(kin)=821.276       temperature=1024.250   |
 | Etotal =766.261    grad(E)=65.652     E(BOND)=245.326    E(ANGL)=391.029    |
 | E(IMPR)=77.384     E(VDW )=14.960     E(CDIH)=17.268     E(NOE )=20.293     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1587.900        E(kin)=809.879       temperature=1010.036   |
 | Etotal =778.021    grad(E)=68.408     E(BOND)=278.837    E(ANGL)=340.332    |
 | E(IMPR)=74.703     E(VDW )=16.370     E(CDIH)=23.285     E(NOE )=44.494     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1617.421        E(kin)=809.320       temperature=1009.339   |
 | Etotal =808.101    grad(E)=67.947     E(BOND)=281.104    E(ANGL)=377.845    |
 | E(IMPR)=70.818     E(VDW )=16.253     E(CDIH)=41.033     E(NOE )=21.049     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1608.272        E(kin)=800.232       temperature=998.006    |
 | Etotal =808.039    grad(E)=68.092     E(BOND)=230.861    E(ANGL)=402.975    |
 | E(IMPR)=88.929     E(VDW )=15.037     E(CDIH)=52.729     E(NOE )=17.508     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1590.623        E(kin)=800.989       temperature=998.949    |
 | Etotal =789.635    grad(E)=63.870     E(BOND)=260.927    E(ANGL)=388.311    |
 | E(IMPR)=75.924     E(VDW )=14.600     E(CDIH)=38.359     E(NOE )=11.514     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1596.535        E(kin)=805.948       temperature=1005.134   |
 | Etotal =790.588    grad(E)=67.334     E(BOND)=262.898    E(ANGL)=374.853    |
 | E(IMPR)=91.059     E(VDW )=14.273     E(CDIH)=31.337     E(NOE )=16.168     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1574.893        E(kin)=809.851       temperature=1010.001   |
 | Etotal =765.042    grad(E)=66.880     E(BOND)=274.738    E(ANGL)=342.304    |
 | E(IMPR)=77.407     E(VDW )=14.723     E(CDIH)=40.020     E(NOE )=15.851     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1572.936        E(kin)=800.356       temperature=998.160    |
 | Etotal =772.579    grad(E)=64.529     E(BOND)=253.173    E(ANGL)=385.651    |
 | E(IMPR)=64.843     E(VDW )=15.883     E(CDIH)=42.298     E(NOE )=10.731     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1573.455        E(kin)=790.017       temperature=985.266    |
 | Etotal =783.437    grad(E)=64.676     E(BOND)=259.002    E(ANGL)=375.722    |
 | E(IMPR)=74.652     E(VDW )=15.461     E(CDIH)=52.406     E(NOE )=6.194      |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1591.904        E(kin)=785.214       temperature=979.276    |
 | Etotal =806.690    grad(E)=65.461     E(BOND)=301.219    E(ANGL)=338.522    |
 | E(IMPR)=82.222     E(VDW )=16.210     E(CDIH)=52.287     E(NOE )=16.230     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1596.548        E(kin)=838.963       temperature=1046.308   |
 | Etotal =757.585    grad(E)=63.202     E(BOND)=241.686    E(ANGL)=363.017    |
 | E(IMPR)=65.664     E(VDW )=19.113     E(CDIH)=51.910     E(NOE )=16.196     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1592.438        E(kin)=818.033       temperature=1020.205   |
 | Etotal =774.405    grad(E)=67.720     E(BOND)=267.376    E(ANGL)=359.889    |
 | E(IMPR)=65.024     E(VDW )=21.691     E(CDIH)=50.997     E(NOE )=9.428      |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1589.699        E(kin)=782.307       temperature=975.650    |
 | Etotal =807.392    grad(E)=69.770     E(BOND)=314.000    E(ANGL)=344.827    |
 | E(IMPR)=74.029     E(VDW )=20.488     E(CDIH)=46.958     E(NOE )=7.089      |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1580.335        E(kin)=789.537       temperature=984.667    |
 | Etotal =790.797    grad(E)=67.173     E(BOND)=280.012    E(ANGL)=360.975    |
 | E(IMPR)=68.657     E(VDW )=18.186     E(CDIH)=40.021     E(NOE )=22.946     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1566.690        E(kin)=760.470       temperature=948.416    |
 | Etotal =806.220    grad(E)=67.535     E(BOND)=286.840    E(ANGL)=370.403    |
 | E(IMPR)=77.270     E(VDW )=16.471     E(CDIH)=31.968     E(NOE )=23.266     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1587.126        E(kin)=820.699       temperature=1023.531   |
 | Etotal =766.426    grad(E)=66.328     E(BOND)=268.256    E(ANGL)=350.847    |
 | E(IMPR)=79.220     E(VDW )=14.499     E(CDIH)=35.298     E(NOE )=18.306     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1582.779        E(kin)=793.972       temperature=990.197    |
 | Etotal =788.808    grad(E)=66.449     E(BOND)=263.841    E(ANGL)=369.358    |
 | E(IMPR)=84.057     E(VDW )=14.938     E(CDIH)=39.420     E(NOE )=17.193     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1573.821        E(kin)=788.038       temperature=982.798    |
 | Etotal =785.783    grad(E)=63.650     E(BOND)=244.855    E(ANGL)=398.889    |
 | E(IMPR)=71.372     E(VDW )=16.619     E(CDIH)=47.052     E(NOE )=6.996      |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1600.810        E(kin)=794.348       temperature=990.667    |
 | Etotal =806.461    grad(E)=67.567     E(BOND)=238.099    E(ANGL)=398.488    |
 | E(IMPR)=91.940     E(VDW )=18.338     E(CDIH)=50.551     E(NOE )=9.045      |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1599.459        E(kin)=835.789       temperature=1042.350   |
 | Etotal =763.670    grad(E)=64.099     E(BOND)=259.073    E(ANGL)=374.228    |
 | E(IMPR)=67.544     E(VDW )=17.601     E(CDIH)=32.812     E(NOE )=12.411     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1579.687        E(kin)=823.886       temperature=1027.506   |
 | Etotal =755.800    grad(E)=66.459     E(BOND)=281.986    E(ANGL)=323.046    |
 | E(IMPR)=86.194     E(VDW )=18.533     E(CDIH)=25.088     E(NOE )=20.954     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1583.377        E(kin)=802.561       temperature=1000.909   |
 | Etotal =780.816    grad(E)=67.929     E(BOND)=303.216    E(ANGL)=327.841    |
 | E(IMPR)=80.393     E(VDW )=18.703     E(CDIH)=28.908     E(NOE )=21.755     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1560.767        E(kin)=773.228       temperature=964.328    |
 | Etotal =787.538    grad(E)=67.524     E(BOND)=245.834    E(ANGL)=401.952    |
 | E(IMPR)=85.222     E(VDW )=17.610     E(CDIH)=22.069     E(NOE )=14.851     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1552.832        E(kin)=793.635       temperature=989.777    |
 | Etotal =759.198    grad(E)=65.316     E(BOND)=268.113    E(ANGL)=353.955    |
 | E(IMPR)=78.769     E(VDW )=17.459     E(CDIH)=29.849     E(NOE )=11.053     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1569.587        E(kin)=809.911       temperature=1010.077   |
 | Etotal =759.675    grad(E)=65.501     E(BOND)=277.820    E(ANGL)=345.357    |
 | E(IMPR)=83.024     E(VDW )=15.799     E(CDIH)=24.439     E(NOE )=13.237     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1595.635        E(kin)=835.288       temperature=1041.725   |
 | Etotal =760.347    grad(E)=61.644     E(BOND)=274.173    E(ANGL)=327.230    |
 | E(IMPR)=83.218     E(VDW )=15.017     E(CDIH)=31.077     E(NOE )=29.632     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1637.716        E(kin)=787.072       temperature=981.593    |
 | Etotal =850.644    grad(E)=68.403     E(BOND)=298.090    E(ANGL)=371.667    |
 | E(IMPR)=91.824     E(VDW )=16.562     E(CDIH)=35.661     E(NOE )=36.839     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1604.557        E(kin)=787.748       temperature=982.435    |
 | Etotal =816.810    grad(E)=68.098     E(BOND)=279.435    E(ANGL)=379.965    |
 | E(IMPR)=82.548     E(VDW )=15.922     E(CDIH)=32.489     E(NOE )=26.450     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1600.311        E(kin)=831.660       temperature=1037.200   |
 | Etotal =768.651    grad(E)=65.659     E(BOND)=268.729    E(ANGL)=345.302    |
 | E(IMPR)=80.387     E(VDW )=16.652     E(CDIH)=23.736     E(NOE )=33.846     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2945.247        E(kin)=772.719       temperature=963.692    |
 | Etotal =2172.528   grad(E)=155.792    E(BOND)=294.884    E(ANGL)=989.472    |
 | E(IMPR)=817.980    E(VDW )=17.285     E(CDIH)=27.602     E(NOE )=25.305     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1855.331        E(kin)=847.128       temperature=1056.491   |
 | Etotal =1008.203   grad(E)=104.476    E(BOND)=338.431    E(ANGL)=435.346    |
 | E(IMPR)=158.215    E(VDW )=16.430     E(CDIH)=35.437     E(NOE )=24.345     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1724.673        E(kin)=821.692       temperature=1024.769   |
 | Etotal =902.981    grad(E)=92.093     E(BOND)=253.887    E(ANGL)=398.738    |
 | E(IMPR)=173.752    E(VDW )=15.962     E(CDIH)=33.722     E(NOE )=26.919     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1700.428        E(kin)=835.082       temperature=1041.469   |
 | Etotal =865.346    grad(E)=95.246     E(BOND)=246.006    E(ANGL)=391.869    |
 | E(IMPR)=158.503    E(VDW )=15.188     E(CDIH)=30.141     E(NOE )=23.638     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1696.840        E(kin)=821.723       temperature=1024.807   |
 | Etotal =875.118    grad(E)=97.416     E(BOND)=278.788    E(ANGL)=368.174    |
 | E(IMPR)=144.940    E(VDW )=17.426     E(CDIH)=37.293     E(NOE )=28.497     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1689.102        E(kin)=808.251       temperature=1008.005   |
 | Etotal =880.851    grad(E)=99.725     E(BOND)=247.780    E(ANGL)=370.720    |
 | E(IMPR)=177.482    E(VDW )=18.145     E(CDIH)=39.368     E(NOE )=27.355     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1685.200        E(kin)=809.019       temperature=1008.964   |
 | Etotal =876.181    grad(E)=96.293     E(BOND)=285.482    E(ANGL)=388.823    |
 | E(IMPR)=124.930    E(VDW )=17.418     E(CDIH)=30.405     E(NOE )=29.123     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1694.527        E(kin)=768.633       temperature=958.596    |
 | Etotal =925.894    grad(E)=98.643     E(BOND)=269.883    E(ANGL)=408.892    |
 | E(IMPR)=176.087    E(VDW )=18.625     E(CDIH)=37.249     E(NOE )=15.158     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1700.680        E(kin)=805.710       temperature=1004.837   |
 | Etotal =894.970    grad(E)=100.041    E(BOND)=281.653    E(ANGL)=396.223    |
 | E(IMPR)=149.374    E(VDW )=18.542     E(CDIH)=36.532     E(NOE )=12.647     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1701.887        E(kin)=804.024       temperature=1002.734   |
 | Etotal =897.863    grad(E)=97.215     E(BOND)=277.864    E(ANGL)=438.704    |
 | E(IMPR)=109.736    E(VDW )=18.883     E(CDIH)=36.184     E(NOE )=16.492     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1686.444        E(kin)=774.217       temperature=965.561    |
 | Etotal =912.227    grad(E)=98.856     E(BOND)=287.820    E(ANGL)=410.649    |
 | E(IMPR)=144.782    E(VDW )=22.361     E(CDIH)=35.148     E(NOE )=11.467     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1712.106        E(kin)=798.231       temperature=995.510    |
 | Etotal =913.875    grad(E)=98.607     E(BOND)=288.620    E(ANGL)=418.869    |
 | E(IMPR)=129.549    E(VDW )=21.574     E(CDIH)=37.144     E(NOE )=18.119     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1721.586        E(kin)=832.740       temperature=1038.547   |
 | Etotal =888.847    grad(E)=98.394     E(BOND)=287.167    E(ANGL)=363.369    |
 | E(IMPR)=151.380    E(VDW )=21.547     E(CDIH)=48.104     E(NOE )=17.279     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1715.003        E(kin)=781.457       temperature=974.590    |
 | Etotal =933.546    grad(E)=103.370    E(BOND)=311.881    E(ANGL)=435.183    |
 | E(IMPR)=115.093    E(VDW )=19.320     E(CDIH)=38.492     E(NOE )=13.576     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1686.474        E(kin)=826.667       temperature=1030.973   |
 | Etotal =859.807    grad(E)=98.114     E(BOND)=303.279    E(ANGL)=372.856    |
 | E(IMPR)=112.631    E(VDW )=16.762     E(CDIH)=35.611     E(NOE )=18.668     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1689.926        E(kin)=778.907       temperature=971.409    |
 | Etotal =911.019    grad(E)=102.932    E(BOND)=287.522    E(ANGL)=421.637    |
 | E(IMPR)=137.403    E(VDW )=16.045     E(CDIH)=35.617     E(NOE )=12.796     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1678.994        E(kin)=835.725       temperature=1042.270   |
 | Etotal =843.269    grad(E)=99.365     E(BOND)=265.966    E(ANGL)=386.505    |
 | E(IMPR)=123.636    E(VDW )=15.881     E(CDIH)=32.705     E(NOE )=18.576     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1693.132        E(kin)=816.881       temperature=1018.769   |
 | Etotal =876.251    grad(E)=101.040    E(BOND)=256.654    E(ANGL)=424.141    |
 | E(IMPR)=135.092    E(VDW )=14.324     E(CDIH)=30.904     E(NOE )=15.135     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1694.991        E(kin)=781.443       temperature=974.572    |
 | Etotal =913.548    grad(E)=103.427    E(BOND)=314.709    E(ANGL)=406.813    |
 | E(IMPR)=118.688    E(VDW )=14.167     E(CDIH)=34.988     E(NOE )=24.184     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1679.433        E(kin)=782.026       temperature=975.299    |
 | Etotal =897.407    grad(E)=99.542     E(BOND)=292.527    E(ANGL)=421.791    |
 | E(IMPR)=126.286    E(VDW )=13.686     E(CDIH)=27.766     E(NOE )=15.351     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1684.208        E(kin)=785.142       temperature=979.185    |
 | Etotal =899.067    grad(E)=98.006     E(BOND)=306.324    E(ANGL)=403.943    |
 | E(IMPR)=131.891    E(VDW )=13.199     E(CDIH)=26.158     E(NOE )=17.552     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1679.222        E(kin)=834.317       temperature=1040.514   |
 | Etotal =844.905    grad(E)=94.730     E(BOND)=282.150    E(ANGL)=399.787    |
 | E(IMPR)=95.698     E(VDW )=13.209     E(CDIH)=29.467     E(NOE )=24.593     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1698.999        E(kin)=786.479       temperature=980.853    |
 | Etotal =912.520    grad(E)=99.446     E(BOND)=285.884    E(ANGL)=440.420    |
 | E(IMPR)=117.619    E(VDW )=13.802     E(CDIH)=32.900     E(NOE )=21.896     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1711.264        E(kin)=819.350       temperature=1021.848   |
 | Etotal =891.914    grad(E)=99.332     E(BOND)=315.464    E(ANGL)=376.462    |
 | E(IMPR)=130.747    E(VDW )=15.247     E(CDIH)=31.644     E(NOE )=22.351     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1691.804        E(kin)=834.350       temperature=1040.555   |
 | Etotal =857.455    grad(E)=94.920     E(BOND)=291.927    E(ANGL)=393.352    |
 | E(IMPR)=101.408    E(VDW )=15.938     E(CDIH)=34.451     E(NOE )=20.378     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1701.947        E(kin)=817.956       temperature=1020.109   |
 | Etotal =883.991    grad(E)=96.129     E(BOND)=282.056    E(ANGL)=409.846    |
 | E(IMPR)=125.993    E(VDW )=14.897     E(CDIH)=35.935     E(NOE )=15.264     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1707.969        E(kin)=807.830       temperature=1007.481   |
 | Etotal =900.139    grad(E)=93.059     E(BOND)=306.461    E(ANGL)=407.609    |
 | E(IMPR)=103.234    E(VDW )=15.554     E(CDIH)=45.280     E(NOE )=22.002     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1733.692        E(kin)=796.048       temperature=992.787    |
 | Etotal =937.644    grad(E)=103.144    E(BOND)=308.884    E(ANGL)=463.992    |
 | E(IMPR)=96.017     E(VDW )=13.975     E(CDIH)=38.520     E(NOE )=16.257     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1701.497        E(kin)=847.943       temperature=1057.508   |
 | Etotal =853.554    grad(E)=92.962     E(BOND)=258.408    E(ANGL)=413.858    |
 | E(IMPR)=110.566    E(VDW )=13.355     E(CDIH)=33.243     E(NOE )=24.123     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1690.622        E(kin)=854.221       temperature=1065.337   |
 | Etotal =836.401    grad(E)=92.845     E(BOND)=266.583    E(ANGL)=410.554    |
 | E(IMPR)=100.602    E(VDW )=13.445     E(CDIH)=28.505     E(NOE )=16.712     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1700.702        E(kin)=824.936       temperature=1028.814   |
 | Etotal =875.766    grad(E)=93.390     E(BOND)=287.073    E(ANGL)=387.299    |
 | E(IMPR)=124.687    E(VDW )=14.299     E(CDIH)=33.598     E(NOE )=28.811     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1691.903        E(kin)=757.338       temperature=944.510    |
 | Etotal =934.566    grad(E)=100.361    E(BOND)=275.098    E(ANGL)=472.842    |
 | E(IMPR)=115.343    E(VDW )=15.272     E(CDIH)=30.627     E(NOE )=25.383     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1693.580        E(kin)=817.085       temperature=1019.023   |
 | Etotal =876.495    grad(E)=98.316     E(BOND)=275.036    E(ANGL)=424.300    |
 | E(IMPR)=107.464    E(VDW )=14.896     E(CDIH)=24.601     E(NOE )=30.198     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1690.151        E(kin)=811.639       temperature=1012.231   |
 | Etotal =878.512    grad(E)=97.967     E(BOND)=320.661    E(ANGL)=397.938    |
 | E(IMPR)=105.937    E(VDW )=16.124     E(CDIH)=21.219     E(NOE )=16.633     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1690.991        E(kin)=786.756       temperature=981.199    |
 | Etotal =904.235    grad(E)=102.937    E(BOND)=315.680    E(ANGL)=407.919    |
 | E(IMPR)=113.560    E(VDW )=17.174     E(CDIH)=23.457     E(NOE )=26.444     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1719.863        E(kin)=802.953       temperature=1001.399   |
 | Etotal =916.910    grad(E)=96.813     E(BOND)=314.401    E(ANGL)=412.118    |
 | E(IMPR)=124.931    E(VDW )=20.254     E(CDIH)=27.585     E(NOE )=17.620     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1662.213        E(kin)=820.791       temperature=1023.645   |
 | Etotal =841.422    grad(E)=93.125     E(BOND)=279.124    E(ANGL)=395.027    |
 | E(IMPR)=100.307    E(VDW )=18.813     E(CDIH)=24.986     E(NOE )=23.165     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1690.420        E(kin)=787.091       temperature=981.616    |
 | Etotal =903.329    grad(E)=99.604     E(BOND)=300.922    E(ANGL)=426.598    |
 | E(IMPR)=109.871    E(VDW )=16.992     E(CDIH)=33.609     E(NOE )=15.337     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1686.683        E(kin)=755.114       temperature=941.736    |
 | Etotal =931.569    grad(E)=100.895    E(BOND)=296.045    E(ANGL)=423.691    |
 | E(IMPR)=139.897    E(VDW )=14.779     E(CDIH)=35.420     E(NOE )=21.736     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1702.141        E(kin)=825.371       temperature=1029.357   |
 | Etotal =876.770    grad(E)=97.124     E(BOND)=299.807    E(ANGL)=381.936    |
 | E(IMPR)=121.739    E(VDW )=14.966     E(CDIH)=35.197     E(NOE )=23.125     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1701.525        E(kin)=774.161       temperature=965.491    |
 | Etotal =927.364    grad(E)=101.191    E(BOND)=299.684    E(ANGL)=415.964    |
 | E(IMPR)=125.396    E(VDW )=15.693     E(CDIH)=35.571     E(NOE )=35.057     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1700.189        E(kin)=810.079       temperature=1010.286   |
 | Etotal =890.110    grad(E)=98.270     E(BOND)=236.481    E(ANGL)=469.278    |
 | E(IMPR)=96.858     E(VDW )=15.658     E(CDIH)=38.636     E(NOE )=33.200     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1719.203        E(kin)=796.742       temperature=993.652    |
 | Etotal =922.462    grad(E)=102.362    E(BOND)=333.230    E(ANGL)=383.288    |
 | E(IMPR)=126.300    E(VDW )=15.525     E(CDIH)=39.547     E(NOE )=24.572     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1698.477        E(kin)=797.216       temperature=994.244    |
 | Etotal =901.261    grad(E)=100.251    E(BOND)=270.616    E(ANGL)=440.294    |
 | E(IMPR)=124.110    E(VDW )=15.978     E(CDIH)=30.266     E(NOE )=19.997     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1683.694        E(kin)=807.606       temperature=1007.202   |
 | Etotal =876.087    grad(E)=101.253    E(BOND)=281.361    E(ANGL)=413.663    |
 | E(IMPR)=117.303    E(VDW )=14.804     E(CDIH)=29.836     E(NOE )=19.122     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1677.719        E(kin)=827.004       temperature=1031.393   |
 | Etotal =850.715    grad(E)=94.787     E(BOND)=284.470    E(ANGL)=393.256    |
 | E(IMPR)=107.367    E(VDW )=14.783     E(CDIH)=28.560     E(NOE )=22.279     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1687.456        E(kin)=819.836       temperature=1022.455   |
 | Etotal =867.620    grad(E)=96.303     E(BOND)=291.700    E(ANGL)=396.412    |
 | E(IMPR)=115.177    E(VDW )=14.580     E(CDIH)=19.805     E(NOE )=29.945     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1671.657        E(kin)=804.860       temperature=1003.777   |
 | Etotal =866.796    grad(E)=95.408     E(BOND)=304.238    E(ANGL)=399.302    |
 | E(IMPR)=100.105    E(VDW )=15.714     E(CDIH)=24.396     E(NOE )=23.041     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1702.578        E(kin)=794.359       temperature=990.680    |
 | Etotal =908.220    grad(E)=101.991    E(BOND)=255.906    E(ANGL)=453.898    |
 | E(IMPR)=128.685    E(VDW )=16.212     E(CDIH)=32.403     E(NOE )=21.115     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1704.827        E(kin)=839.840       temperature=1047.403   |
 | Etotal =864.987    grad(E)=98.781     E(BOND)=287.316    E(ANGL)=383.935    |
 | E(IMPR)=124.282    E(VDW )=15.492     E(CDIH)=24.618     E(NOE )=29.344     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1686.081        E(kin)=829.442       temperature=1034.434   |
 | Etotal =856.639    grad(E)=97.242     E(BOND)=280.491    E(ANGL)=413.332    |
 | E(IMPR)=99.451     E(VDW )=15.218     E(CDIH)=24.119     E(NOE )=24.029     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1688.595        E(kin)=814.319       temperature=1015.573   |
 | Etotal =874.277    grad(E)=97.740     E(BOND)=281.740    E(ANGL)=418.769    |
 | E(IMPR)=114.446    E(VDW )=14.170     E(CDIH)=30.844     E(NOE )=14.308     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1695.702        E(kin)=816.436       temperature=1018.214   |
 | Etotal =879.266    grad(E)=98.884     E(BOND)=249.021    E(ANGL)=421.574    |
 | E(IMPR)=142.544    E(VDW )=14.925     E(CDIH)=31.992     E(NOE )=19.210     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1700.146        E(kin)=785.836       temperature=980.051    |
 | Etotal =914.310    grad(E)=98.511     E(BOND)=293.262    E(ANGL)=426.559    |
 | E(IMPR)=115.094    E(VDW )=16.698     E(CDIH)=37.114     E(NOE )=25.582     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1720.920        E(kin)=824.825       temperature=1028.676   |
 | Etotal =896.095    grad(E)=99.834     E(BOND)=290.807    E(ANGL)=430.324    |
 | E(IMPR)=93.491     E(VDW )=18.104     E(CDIH)=40.752     E(NOE )=22.617     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1735.110        E(kin)=739.196       temperature=921.884    |
 | Etotal =995.914    grad(E)=105.705    E(BOND)=294.976    E(ANGL)=486.794    |
 | E(IMPR)=134.185    E(VDW )=19.254     E(CDIH)=38.043     E(NOE )=22.661     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1698.533        E(kin)=851.695       temperature=1062.187   |
 | Etotal =846.838    grad(E)=93.857     E(BOND)=293.193    E(ANGL)=375.546    |
 | E(IMPR)=99.551     E(VDW )=19.025     E(CDIH)=39.260     E(NOE )=20.263     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1719.685        E(kin)=788.784       temperature=983.728    |
 | Etotal =930.901    grad(E)=100.388    E(BOND)=296.817    E(ANGL)=427.992    |
 | E(IMPR)=119.447    E(VDW )=18.934     E(CDIH)=43.690     E(NOE )=24.020     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1698.997        E(kin)=826.775       temperature=1031.108   |
 | Etotal =872.222    grad(E)=99.129     E(BOND)=244.993    E(ANGL)=455.007    |
 | E(IMPR)=94.874     E(VDW )=19.223     E(CDIH)=42.567     E(NOE )=15.557     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1690.126        E(kin)=774.149       temperature=965.476    |
 | Etotal =915.977    grad(E)=100.007    E(BOND)=298.413    E(ANGL)=436.577    |
 | E(IMPR)=108.813    E(VDW )=19.259     E(CDIH)=38.115     E(NOE )=14.800     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1728.117        E(kin)=809.879       temperature=1010.037   |
 | Etotal =918.237    grad(E)=104.083    E(BOND)=313.380    E(ANGL)=407.773    |
 | E(IMPR)=119.138    E(VDW )=19.862     E(CDIH)=42.481     E(NOE )=15.603     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1723.731        E(kin)=790.348       temperature=985.678    |
 | Etotal =933.383    grad(E)=99.019     E(BOND)=320.012    E(ANGL)=431.461    |
 | E(IMPR)=103.823    E(VDW )=21.122     E(CDIH)=40.340     E(NOE )=16.625     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1701.623        E(kin)=824.009       temperature=1027.658   |
 | Etotal =877.614    grad(E)=96.075     E(BOND)=273.595    E(ANGL)=402.395    |
 | E(IMPR)=136.251    E(VDW )=20.080     E(CDIH)=33.270     E(NOE )=12.022     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1692.605        E(kin)=777.905       temperature=970.160    |
 | Etotal =914.701    grad(E)=99.692     E(BOND)=312.974    E(ANGL)=436.551    |
 | E(IMPR)=97.968     E(VDW )=18.363     E(CDIH)=33.329     E(NOE )=15.517     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1716.190        E(kin)=748.258       temperature=933.186    |
 | Etotal =967.932    grad(E)=100.945    E(BOND)=312.188    E(ANGL)=481.594    |
 | E(IMPR)=97.348     E(VDW )=18.465     E(CDIH)=35.316     E(NOE )=23.021     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1693.295        E(kin)=821.274       temperature=1024.248   |
 | Etotal =872.021    grad(E)=97.862     E(BOND)=288.479    E(ANGL)=384.537    |
 | E(IMPR)=112.315    E(VDW )=19.945     E(CDIH)=37.939     E(NOE )=28.807     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1719.585        E(kin)=787.506       temperature=982.134    |
 | Etotal =932.079    grad(E)=103.310    E(BOND)=269.860    E(ANGL)=466.679    |
 | E(IMPR)=114.305    E(VDW )=19.730     E(CDIH)=33.916     E(NOE )=27.589     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1687.506        E(kin)=838.972       temperature=1046.319   |
 | Etotal =848.534    grad(E)=95.703     E(BOND)=272.760    E(ANGL)=386.257    |
 | E(IMPR)=122.987    E(VDW )=17.065     E(CDIH)=28.845     E(NOE )=20.621     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1714.591        E(kin)=845.663       temperature=1054.665   |
 | Etotal =868.927    grad(E)=97.227     E(BOND)=289.758    E(ANGL)=389.939    |
 | E(IMPR)=107.233    E(VDW )=14.845     E(CDIH)=28.954     E(NOE )=38.198     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1679.749        E(kin)=793.820       temperature=990.009    |
 | Etotal =885.929    grad(E)=94.593     E(BOND)=286.901    E(ANGL)=415.539    |
 | E(IMPR)=126.157    E(VDW )=15.033     E(CDIH)=28.083     E(NOE )=14.216     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1690.957        E(kin)=753.371       temperature=939.562    |
 | Etotal =937.586    grad(E)=100.339    E(BOND)=330.530    E(ANGL)=419.818    |
 | E(IMPR)=119.602    E(VDW )=17.466     E(CDIH)=33.583     E(NOE )=16.589     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1706.000        E(kin)=756.392       temperature=943.330    |
 | Etotal =949.608    grad(E)=107.594    E(BOND)=333.035    E(ANGL)=417.056    |
 | E(IMPR)=129.981    E(VDW )=18.981     E(CDIH)=23.943     E(NOE )=26.613     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1725.532        E(kin)=831.586       temperature=1037.108   |
 | Etotal =893.946    grad(E)=100.743    E(BOND)=317.381    E(ANGL)=391.232    |
 | E(IMPR)=109.480    E(VDW )=18.533     E(CDIH)=31.793     E(NOE )=25.527     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1721.737        E(kin)=761.350       temperature=949.514    |
 | Etotal =960.387    grad(E)=106.002    E(BOND)=324.320    E(ANGL)=458.592    |
 | E(IMPR)=115.897    E(VDW )=18.183     E(CDIH)=30.053     E(NOE )=13.343     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1685.506        E(kin)=844.461       temperature=1053.165   |
 | Etotal =841.045    grad(E)=95.053     E(BOND)=264.737    E(ANGL)=402.742    |
 | E(IMPR)=106.541    E(VDW )=19.770     E(CDIH)=30.309     E(NOE )=16.945     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1704.260        E(kin)=787.881       temperature=982.602    |
 | Etotal =916.378    grad(E)=99.434     E(BOND)=328.174    E(ANGL)=392.280    |
 | E(IMPR)=129.564    E(VDW )=19.004     E(CDIH)=29.329     E(NOE )=18.027     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1706.972        E(kin)=790.524       temperature=985.898    |
 | Etotal =916.448    grad(E)=102.723    E(BOND)=295.055    E(ANGL)=415.662    |
 | E(IMPR)=135.828    E(VDW )=19.021     E(CDIH)=29.817     E(NOE )=21.065     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1689.137        E(kin)=772.823       temperature=963.822    |
 | Etotal =916.314    grad(E)=99.256     E(BOND)=315.115    E(ANGL)=427.365    |
 | E(IMPR)=110.858    E(VDW )=18.826     E(CDIH)=29.057     E(NOE )=15.093     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1712.125        E(kin)=799.085       temperature=996.574    |
 | Etotal =913.040    grad(E)=100.847    E(BOND)=293.672    E(ANGL)=426.629    |
 | E(IMPR)=123.825    E(VDW )=18.738     E(CDIH)=36.954     E(NOE )=13.223     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1720.205        E(kin)=787.157       temperature=981.699    |
 | Etotal =933.048    grad(E)=100.217    E(BOND)=326.457    E(ANGL)=420.269    |
 | E(IMPR)=114.718    E(VDW )=16.809     E(CDIH)=41.112     E(NOE )=13.684     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1705.324        E(kin)=796.684       temperature=993.580    |
 | Etotal =908.640    grad(E)=100.656    E(BOND)=308.319    E(ANGL)=403.651    |
 | E(IMPR)=119.340    E(VDW )=16.477     E(CDIH)=40.258     E(NOE )=20.595     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1698.924        E(kin)=861.003       temperature=1073.795   |
 | Etotal =837.921    grad(E)=93.813     E(BOND)=257.152    E(ANGL)=392.299    |
 | E(IMPR)=117.990    E(VDW )=16.067     E(CDIH)=34.941     E(NOE )=19.472     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1698.936        E(kin)=782.046       temperature=975.324    |
 | Etotal =916.890    grad(E)=102.594    E(BOND)=299.936    E(ANGL)=421.482    |
 | E(IMPR)=125.242    E(VDW )=15.146     E(CDIH)=35.681     E(NOE )=19.403     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1695.256        E(kin)=813.138       temperature=1014.101   |
 | Etotal =882.118    grad(E)=101.501    E(BOND)=287.144    E(ANGL)=419.762    |
 | E(IMPR)=113.628    E(VDW )=15.717     E(CDIH)=30.542     E(NOE )=15.326     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1676.618        E(kin)=790.205       temperature=985.500    |
 | Etotal =886.413    grad(E)=100.666    E(BOND)=283.632    E(ANGL)=404.175    |
 | E(IMPR)=136.115    E(VDW )=16.726     E(CDIH)=29.313     E(NOE )=16.453     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1681.162        E(kin)=824.820       temperature=1028.671   |
 | Etotal =856.341    grad(E)=97.699     E(BOND)=286.441    E(ANGL)=373.326    |
 | E(IMPR)=139.201    E(VDW )=17.015     E(CDIH)=26.830     E(NOE )=13.529     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1689.467        E(kin)=820.401       temperature=1023.159   |
 | Etotal =869.065    grad(E)=95.675     E(BOND)=282.614    E(ANGL)=412.226    |
 | E(IMPR)=114.047    E(VDW )=17.951     E(CDIH)=26.129     E(NOE )=16.099     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1703.311        E(kin)=796.002       temperature=992.730    |
 | Etotal =907.309    grad(E)=102.143    E(BOND)=271.969    E(ANGL)=439.495    |
 | E(IMPR)=140.935    E(VDW )=18.590     E(CDIH)=29.346     E(NOE )=6.975      |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1675.138        E(kin)=834.201       temperature=1040.369   |
 | Etotal =840.937    grad(E)=94.575     E(BOND)=258.298    E(ANGL)=403.198    |
 | E(IMPR)=115.933    E(VDW )=18.257     E(CDIH)=28.990     E(NOE )=16.261     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1697.914        E(kin)=809.451       temperature=1009.503   |
 | Etotal =888.463    grad(E)=98.416     E(BOND)=288.581    E(ANGL)=387.375    |
 | E(IMPR)=146.640    E(VDW )=17.902     E(CDIH)=30.097     E(NOE )=17.869     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1724.782        E(kin)=770.193       temperature=960.542    |
 | Etotal =954.589    grad(E)=106.197    E(BOND)=313.446    E(ANGL)=441.885    |
 | E(IMPR)=132.185    E(VDW )=17.247     E(CDIH)=33.247     E(NOE )=16.579     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1725.145        E(kin)=788.682       temperature=983.601    |
 | Etotal =936.462    grad(E)=105.155    E(BOND)=284.996    E(ANGL)=464.328    |
 | E(IMPR)=117.895    E(VDW )=15.816     E(CDIH)=36.766     E(NOE )=16.662     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1715.781        E(kin)=767.144       temperature=956.739    |
 | Etotal =948.637    grad(E)=102.406    E(BOND)=320.707    E(ANGL)=445.437    |
 | E(IMPR)=112.756    E(VDW )=14.714     E(CDIH)=36.937     E(NOE )=18.086     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1718.798        E(kin)=798.337       temperature=995.642    |
 | Etotal =920.461    grad(E)=102.746    E(BOND)=301.094    E(ANGL)=408.750    |
 | E(IMPR)=133.838    E(VDW )=14.651     E(CDIH)=31.506     E(NOE )=30.622     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1723.240        E(kin)=775.991       temperature=967.773    |
 | Etotal =947.249    grad(E)=102.492    E(BOND)=296.210    E(ANGL)=471.949    |
 | E(IMPR)=106.204    E(VDW )=14.428     E(CDIH)=41.439     E(NOE )=17.018     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1717.556        E(kin)=788.661       temperature=983.575    |
 | Etotal =928.895    grad(E)=105.216    E(BOND)=303.721    E(ANGL)=451.088    |
 | E(IMPR)=112.436    E(VDW )=14.835     E(CDIH)=38.955     E(NOE )=7.861      |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1706.046        E(kin)=809.360       temperature=1009.389   |
 | Etotal =896.686    grad(E)=101.894    E(BOND)=285.479    E(ANGL)=427.201    |
 | E(IMPR)=115.092    E(VDW )=15.751     E(CDIH)=40.912     E(NOE )=12.251     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1711.469        E(kin)=764.363       temperature=953.272    |
 | Etotal =947.105    grad(E)=104.584    E(BOND)=349.633    E(ANGL)=413.625    |
 | E(IMPR)=117.019    E(VDW )=17.966     E(CDIH)=34.149     E(NOE )=14.714     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1710.367        E(kin)=772.116       temperature=962.941    |
 | Etotal =938.251    grad(E)=104.440    E(BOND)=296.318    E(ANGL)=449.280    |
 | E(IMPR)=125.009    E(VDW )=18.656     E(CDIH)=32.089     E(NOE )=16.900     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1711.840        E(kin)=774.409       temperature=965.800    |
 | Etotal =937.431    grad(E)=103.074    E(BOND)=299.385    E(ANGL)=427.138    |
 | E(IMPR)=139.898    E(VDW )=18.688     E(CDIH)=32.510     E(NOE )=19.812     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1710.180        E(kin)=788.266       temperature=983.081    |
 | Etotal =921.914    grad(E)=98.917     E(BOND)=292.870    E(ANGL)=460.430    |
 | E(IMPR)=105.662    E(VDW )=17.114     E(CDIH)=31.792     E(NOE )=14.047     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1713.358        E(kin)=799.819       temperature=997.490    |
 | Etotal =913.539    grad(E)=101.317    E(BOND)=286.744    E(ANGL)=443.142    |
 | E(IMPR)=111.694    E(VDW )=15.821     E(CDIH)=33.367     E(NOE )=22.772     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1706.491        E(kin)=771.897       temperature=962.667    |
 | Etotal =934.594    grad(E)=102.245    E(BOND)=329.137    E(ANGL)=448.149    |
 | E(IMPR)=87.880     E(VDW )=15.124     E(CDIH)=37.338     E(NOE )=16.966     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1703.289        E(kin)=768.551       temperature=958.494    |
 | Etotal =934.738    grad(E)=98.255     E(BOND)=322.907    E(ANGL)=436.000    |
 | E(IMPR)=106.983    E(VDW )=13.765     E(CDIH)=34.419     E(NOE )=20.664     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1727.580        E(kin)=823.773       temperature=1027.364   |
 | Etotal =903.807    grad(E)=101.214    E(BOND)=287.568    E(ANGL)=425.194    |
 | E(IMPR)=119.854    E(VDW )=14.478     E(CDIH)=36.693     E(NOE )=20.020     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1706.614        E(kin)=819.533       temperature=1022.076   |
 | Etotal =887.081    grad(E)=98.644     E(BOND)=343.999    E(ANGL)=369.720    |
 | E(IMPR)=103.199    E(VDW )=13.532     E(CDIH)=37.206     E(NOE )=19.425     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1684.548        E(kin)=812.811       temperature=1013.693   |
 | Etotal =871.738    grad(E)=98.558     E(BOND)=294.803    E(ANGL)=408.951    |
 | E(IMPR)=106.566    E(VDW )=14.630     E(CDIH)=31.063     E(NOE )=15.724     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1682.275        E(kin)=841.718       temperature=1049.744   |
 | Etotal =840.557    grad(E)=99.209     E(BOND)=273.756    E(ANGL)=420.804    |
 | E(IMPR)=87.881     E(VDW )=14.388     E(CDIH)=25.053     E(NOE )=18.675     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1676.246        E(kin)=810.333       temperature=1010.603   |
 | Etotal =865.913    grad(E)=100.629    E(BOND)=288.513    E(ANGL)=397.863    |
 | E(IMPR)=122.538    E(VDW )=14.215     E(CDIH)=26.449     E(NOE )=16.335     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1698.901        E(kin)=798.083       temperature=995.325    |
 | Etotal =900.818    grad(E)=102.103    E(BOND)=320.506    E(ANGL)=417.085    |
 | E(IMPR)=98.657     E(VDW )=14.163     E(CDIH)=30.602     E(NOE )=19.805     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1698.755        E(kin)=802.194       temperature=1000.452   |
 | Etotal =896.561    grad(E)=103.379    E(BOND)=303.740    E(ANGL)=420.001    |
 | E(IMPR)=118.700    E(VDW )=15.051     E(CDIH)=31.941     E(NOE )=7.127      |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1685.431        E(kin)=808.041       temperature=1007.744   |
 | Etotal =877.390    grad(E)=96.923     E(BOND)=276.436    E(ANGL)=446.929    |
 | E(IMPR)=98.392     E(VDW )=16.262     E(CDIH)=29.381     E(NOE )=9.989      |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1694.422        E(kin)=837.277       temperature=1044.206   |
 | Etotal =857.145    grad(E)=99.868     E(BOND)=299.623    E(ANGL)=371.593    |
 | E(IMPR)=116.807    E(VDW )=15.698     E(CDIH)=30.893     E(NOE )=22.531     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1714.060        E(kin)=806.974       temperature=1006.414   |
 | Etotal =907.086    grad(E)=99.734     E(BOND)=288.758    E(ANGL)=445.798    |
 | E(IMPR)=114.625    E(VDW )=15.165     E(CDIH)=30.892     E(NOE )=11.849     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1709.434        E(kin)=818.662       temperature=1020.989   |
 | Etotal =890.772    grad(E)=98.472     E(BOND)=307.553    E(ANGL)=415.478    |
 | E(IMPR)=105.064    E(VDW )=13.658     E(CDIH)=30.528     E(NOE )=18.491     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1701.322        E(kin)=783.038       temperature=976.562    |
 | Etotal =918.283    grad(E)=96.673     E(BOND)=299.563    E(ANGL)=446.174    |
 | E(IMPR)=110.521    E(VDW )=15.265     E(CDIH)=26.005     E(NOE )=20.755     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1696.622        E(kin)=788.941       temperature=983.923    |
 | Etotal =907.681    grad(E)=100.286    E(BOND)=291.065    E(ANGL)=433.761    |
 | E(IMPR)=110.604    E(VDW )=15.721     E(CDIH)=27.720     E(NOE )=28.809     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1697.987        E(kin)=772.922       temperature=963.946    |
 | Etotal =925.064    grad(E)=100.674    E(BOND)=325.747    E(ANGL)=404.094    |
 | E(IMPR)=130.679    E(VDW )=16.933     E(CDIH)=33.482     E(NOE )=14.129     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1702.764        E(kin)=809.064       temperature=1009.020   |
 | Etotal =893.700    grad(E)=102.784    E(BOND)=324.604    E(ANGL)=402.005    |
 | E(IMPR)=105.769    E(VDW )=16.280     E(CDIH)=30.110     E(NOE )=14.932     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1686.331        E(kin)=794.271       temperature=990.571    |
 | Etotal =892.060    grad(E)=100.447    E(BOND)=310.544    E(ANGL)=414.427    |
 | E(IMPR)=106.761    E(VDW )=15.324     E(CDIH)=28.761     E(NOE )=16.244     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1692.264        E(kin)=789.473       temperature=984.587    |
 | Etotal =902.791    grad(E)=99.183     E(BOND)=327.476    E(ANGL)=396.476    |
 | E(IMPR)=115.055    E(VDW )=15.704     E(CDIH)=33.920     E(NOE )=14.159     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1720.221        E(kin)=779.409       temperature=972.036    |
 | Etotal =940.812    grad(E)=99.271     E(BOND)=293.851    E(ANGL)=445.081    |
 | E(IMPR)=117.524    E(VDW )=15.846     E(CDIH)=36.422     E(NOE )=32.089     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1718.431        E(kin)=815.735       temperature=1017.340   |
 | Etotal =902.696    grad(E)=102.840    E(BOND)=294.584    E(ANGL)=416.457    |
 | E(IMPR)=130.796    E(VDW )=15.304     E(CDIH)=27.018     E(NOE )=18.537     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1705.298        E(kin)=849.438       temperature=1059.372   |
 | Etotal =855.861    grad(E)=104.715    E(BOND)=271.591    E(ANGL)=389.264    |
 | E(IMPR)=129.623    E(VDW )=15.336     E(CDIH)=29.397     E(NOE )=20.649     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1694.299        E(kin)=840.819       temperature=1048.624   |
 | Etotal =853.479    grad(E)=100.426    E(BOND)=285.350    E(ANGL)=385.392    |
 | E(IMPR)=127.848    E(VDW )=14.637     E(CDIH)=29.604     E(NOE )=10.649     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1678.337        E(kin)=844.874       temperature=1053.680   |
 | Etotal =833.463    grad(E)=97.374     E(BOND)=293.660    E(ANGL)=381.981    |
 | E(IMPR)=100.873    E(VDW )=13.888     E(CDIH)=24.425     E(NOE )=18.637     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1712.211        E(kin)=767.255       temperature=956.878    |
 | Etotal =944.956    grad(E)=106.533    E(BOND)=294.115    E(ANGL)=446.576    |
 | E(IMPR)=135.797    E(VDW )=13.725     E(CDIH)=27.175     E(NOE )=27.567     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1697.796        E(kin)=840.186       temperature=1047.834   |
 | Etotal =857.610    grad(E)=97.593     E(BOND)=251.152    E(ANGL)=436.739    |
 | E(IMPR)=102.353    E(VDW )=13.922     E(CDIH)=31.901     E(NOE )=21.543     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1701.812        E(kin)=794.995       temperature=991.474    |
 | Etotal =906.817    grad(E)=100.795    E(BOND)=322.746    E(ANGL)=393.315    |
 | E(IMPR)=124.178    E(VDW )=13.865     E(CDIH)=32.905     E(NOE )=19.809     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1699.129        E(kin)=774.753       temperature=966.230    |
 | Etotal =924.376    grad(E)=101.861    E(BOND)=329.909    E(ANGL)=416.254    |
 | E(IMPR)=118.283    E(VDW )=14.067     E(CDIH)=29.387     E(NOE )=16.476     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1690.315        E(kin)=828.522       temperature=1033.286   |
 | Etotal =861.793    grad(E)=100.450    E(BOND)=278.659    E(ANGL)=398.447    |
 | E(IMPR)=120.618    E(VDW )=14.705     E(CDIH)=37.323     E(NOE )=12.041     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1697.080        E(kin)=823.124       temperature=1026.555   |
 | Etotal =873.956    grad(E)=102.697    E(BOND)=272.454    E(ANGL)=423.373    |
 | E(IMPR)=117.215    E(VDW )=13.801     E(CDIH)=35.318     E(NOE )=11.794     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1695.669        E(kin)=812.932       temperature=1013.844   |
 | Etotal =882.737    grad(E)=95.950     E(BOND)=288.023    E(ANGL)=403.215    |
 | E(IMPR)=127.911    E(VDW )=12.978     E(CDIH)=33.238     E(NOE )=17.372     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1699.493        E(kin)=769.318       temperature=959.451    |
 | Etotal =930.175    grad(E)=99.674     E(BOND)=315.560    E(ANGL)=448.842    |
 | E(IMPR)=97.950     E(VDW )=13.422     E(CDIH)=37.752     E(NOE )=16.648     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3434.494        E(kin)=851.644       temperature=1062.123   |
 | Etotal =2582.850   grad(E)=136.299    E(BOND)=294.922    E(ANGL)=356.901    |
 | E(IMPR)=112.622    E(VDW )=7.658      E(CDIH)=1790.316   E(NOE )=20.431     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1546.263        E(kin)=773.751       temperature=964.979    |
 | Etotal =772.512    grad(E)=77.308     E(BOND)=155.672    E(ANGL)=367.969    |
 | E(IMPR)=99.280     E(VDW )=24.464     E(CDIH)=91.331     E(NOE )=33.796     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01577     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1555.361        E(kin)=773.751       temperature=964.979    |
 | Etotal =781.610    grad(E)=77.312     E(BOND)=155.672    E(ANGL)=367.969    |
 | E(IMPR)=99.280     E(VDW )=33.562     E(CDIH)=91.331     E(NOE )=33.796     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1466.314        E(kin)=694.044       temperature=865.573    |
 | Etotal =772.270    grad(E)=74.732     E(BOND)=200.832    E(ANGL)=336.206    |
 | E(IMPR)=67.591     E(VDW )=10.947     E(CDIH)=17.377     E(NOE )=139.318    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.961748     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1469.778        E(kin)=694.044       temperature=865.573    |
 | Etotal =775.734    grad(E)=74.734     E(BOND)=200.832    E(ANGL)=336.206    |
 | E(IMPR)=67.591     E(VDW )=14.411     E(CDIH)=17.377     E(NOE )=139.318    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1421.214        E(kin)=681.457       temperature=849.876    |
 | Etotal =739.757    grad(E)=70.978     E(BOND)=216.103    E(ANGL)=312.690    |
 | E(IMPR)=57.489     E(VDW )=16.818     E(CDIH)=44.452     E(NOE )=92.205     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999854     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1426.724        E(kin)=681.457       temperature=849.876    |
 | Etotal =745.267    grad(E)=70.979     E(BOND)=216.103    E(ANGL)=312.690    |
 | E(IMPR)=57.489     E(VDW )=22.328     E(CDIH)=44.452     E(NOE )=92.205     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1323.656        E(kin)=653.024       temperature=814.415    |
 | Etotal =670.632    grad(E)=71.445     E(BOND)=187.138    E(ANGL)=305.214    |
 | E(IMPR)=65.333     E(VDW )=34.212     E(CDIH)=28.694     E(NOE )=50.040     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01802     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1335.700        E(kin)=653.024       temperature=814.415    |
 | Etotal =682.677    grad(E)=71.442     E(BOND)=187.138    E(ANGL)=305.214    |
 | E(IMPR)=65.333     E(VDW )=46.256     E(CDIH)=28.694     E(NOE )=50.040     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1285.007        E(kin)=604.515       temperature=753.917    |
 | Etotal =680.492    grad(E)=71.848     E(BOND)=183.522    E(ANGL)=306.895    |
 | E(IMPR)=73.231     E(VDW )=29.570     E(CDIH)=25.757     E(NOE )=61.517     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00522     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1294.886        E(kin)=604.515       temperature=753.917    |
 | Etotal =690.371    grad(E)=71.852     E(BOND)=183.522    E(ANGL)=306.895    |
 | E(IMPR)=73.231     E(VDW )=39.449     E(CDIH)=25.757     E(NOE )=61.517     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1208.732        E(kin)=551.202       temperature=687.429    |
 | Etotal =657.530    grad(E)=72.136     E(BOND)=187.932    E(ANGL)=301.849    |
 | E(IMPR)=69.377     E(VDW )=15.026     E(CDIH)=36.379     E(NOE )=46.967     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982041     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1212.627        E(kin)=551.202       temperature=687.429    |
 | Etotal =661.425    grad(E)=72.145     E(BOND)=187.932    E(ANGL)=301.849    |
 | E(IMPR)=69.377     E(VDW )=18.921     E(CDIH)=36.379     E(NOE )=46.967     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1110.861        E(kin)=516.813       temperature=644.540    |
 | Etotal =594.048    grad(E)=66.846     E(BOND)=171.637    E(ANGL)=251.638    |
 | E(IMPR)=61.469     E(VDW )=22.817     E(CDIH)=36.333     E(NOE )=50.153     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991600     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1117.146        E(kin)=516.813       temperature=644.540    |
 | Etotal =600.333    grad(E)=66.851     E(BOND)=171.637    E(ANGL)=251.638    |
 | E(IMPR)=61.469     E(VDW )=29.103     E(CDIH)=36.333     E(NOE )=50.153     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1071.939        E(kin)=488.768       temperature=609.565    |
 | Etotal =583.171    grad(E)=67.553     E(BOND)=145.607    E(ANGL)=262.639    |
 | E(IMPR)=58.188     E(VDW )=28.465     E(CDIH)=7.374      E(NOE )=80.898     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01594     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1080.071        E(kin)=488.768       temperature=609.565    |
 | Etotal =591.303    grad(E)=67.548     E(BOND)=145.607    E(ANGL)=262.639    |
 | E(IMPR)=58.188     E(VDW )=36.597     E(CDIH)=7.374      E(NOE )=80.898     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1011.302        E(kin)=414.726       temperature=517.224    |
 | Etotal =596.576    grad(E)=68.126     E(BOND)=180.635    E(ANGL)=234.714    |
 | E(IMPR)=61.622     E(VDW )=41.439     E(CDIH)=28.880     E(NOE )=49.285     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.940406     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1022.795        E(kin)=414.726       temperature=517.224    |
 | Etotal =608.068    grad(E)=68.146     E(BOND)=180.635    E(ANGL)=234.714    |
 | E(IMPR)=61.622     E(VDW )=52.931     E(CDIH)=28.880     E(NOE )=49.285     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=886.274         E(kin)=407.294       temperature=507.955    |
 | Etotal =478.979    grad(E)=62.783     E(BOND)=115.241    E(ANGL)=190.870    |
 | E(IMPR)=66.093     E(VDW )=23.523     E(CDIH)=18.445     E(NOE )=64.806     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01591     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=891.243         E(kin)=407.294       temperature=507.955    |
 | Etotal =483.949    grad(E)=62.789     E(BOND)=115.241    E(ANGL)=190.870    |
 | E(IMPR)=66.093     E(VDW )=28.493     E(CDIH)=18.445     E(NOE )=64.806     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=835.555         E(kin)=353.760       temperature=441.190    |
 | Etotal =481.795    grad(E)=61.666     E(BOND)=127.199    E(ANGL)=193.667    |
 | E(IMPR)=46.603     E(VDW )=41.387     E(CDIH)=38.897     E(NOE )=34.042     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.980422     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=845.737         E(kin)=353.760       temperature=441.190    |
 | Etotal =491.977    grad(E)=61.692     E(BOND)=127.199    E(ANGL)=193.667    |
 | E(IMPR)=46.603     E(VDW )=51.568     E(CDIH)=38.897     E(NOE )=34.042     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=736.835         E(kin)=320.239       temperature=399.384    |
 | Etotal =416.596    grad(E)=57.897     E(BOND)=99.668     E(ANGL)=172.379    |
 | E(IMPR)=39.188     E(VDW )=28.202     E(CDIH)=22.349     E(NOE )=54.810     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.998461     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=742.400         E(kin)=320.239       temperature=399.384    |
 | Etotal =422.161    grad(E)=57.928     E(BOND)=99.668     E(ANGL)=172.379    |
 | E(IMPR)=39.188     E(VDW )=33.767     E(CDIH)=22.349     E(NOE )=54.810     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=654.471         E(kin)=293.359       temperature=365.862    |
 | Etotal =361.111    grad(E)=53.831     E(BOND)=103.079    E(ANGL)=134.903    |
 | E(IMPR)=33.496     E(VDW )=18.051     E(CDIH)=21.984     E(NOE )=49.598     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04532     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=656.702         E(kin)=293.359       temperature=365.862    |
 | Etotal =363.343    grad(E)=53.839     E(BOND)=103.079    E(ANGL)=134.903    |
 | E(IMPR)=33.496     E(VDW )=20.283     E(CDIH)=21.984     E(NOE )=49.598     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=589.096         E(kin)=232.439       temperature=289.885    |
 | Etotal =356.657    grad(E)=53.675     E(BOND)=97.822     E(ANGL)=130.891    |
 | E(IMPR)=29.713     E(VDW )=21.254     E(CDIH)=15.724     E(NOE )=61.253     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.966282     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=591.371         E(kin)=232.439       temperature=289.885    |
 | Etotal =358.932    grad(E)=53.694     E(BOND)=97.822     E(ANGL)=130.891    |
 | E(IMPR)=29.713     E(VDW )=23.530     E(CDIH)=15.724     E(NOE )=61.253     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=506.179         E(kin)=193.782       temperature=241.674    |
 | Etotal =312.397    grad(E)=50.264     E(BOND)=55.708     E(ANGL)=135.718    |
 | E(IMPR)=29.305     E(VDW )=14.209     E(CDIH)=16.939     E(NOE )=60.519     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.966697     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=506.221         E(kin)=193.782       temperature=241.674    |
 | Etotal =312.439    grad(E)=50.274     E(BOND)=55.708     E(ANGL)=135.718    |
 | E(IMPR)=29.305     E(VDW )=14.252     E(CDIH)=16.939     E(NOE )=60.519     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=421.527         E(kin)=159.739       temperature=199.218    |
 | Etotal =261.788    grad(E)=47.054     E(BOND)=54.645     E(ANGL)=98.604     |
 | E(IMPR)=24.691     E(VDW )=8.746      E(CDIH)=13.176     E(NOE )=61.927     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996088     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=421.140         E(kin)=159.739       temperature=199.218    |
 | Etotal =261.401    grad(E)=47.055     E(BOND)=54.645     E(ANGL)=98.604     |
 | E(IMPR)=24.691     E(VDW )=8.359      E(CDIH)=13.176     E(NOE )=61.927     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=347.219         E(kin)=127.914       temperature=159.528    |
 | Etotal =219.305    grad(E)=39.788     E(BOND)=47.270     E(ANGL)=69.737     |
 | E(IMPR)=24.120     E(VDW )=7.763      E(CDIH)=12.588     E(NOE )=57.826     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06352     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=345.942         E(kin)=127.914       temperature=159.528    |
 | Etotal =218.028    grad(E)=39.827     E(BOND)=47.270     E(ANGL)=69.737     |
 | E(IMPR)=24.120     E(VDW )=6.487      E(CDIH)=12.588     E(NOE )=57.826     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=263.214         E(kin)=79.139        temperature=98.698     |
 | Etotal =184.075    grad(E)=34.729     E(BOND)=27.258     E(ANGL)=62.622     |
 | E(IMPR)=16.362     E(VDW )=5.168      E(CDIH)=14.322     E(NOE )=58.343     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986976     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =126.845    grad(E)=2.581      E(BOND)=4.238      E(ANGL)=21.106     |
 | E(IMPR)=4.188      E(VDW )=27.281     E(CDIH)=13.638     E(NOE )=56.394     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.751    grad(E)=1.576      E(BOND)=4.576      E(ANGL)=21.201     |
 | E(IMPR)=3.753      E(VDW )=24.261     E(CDIH)=12.098     E(NOE )=56.863     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.743    grad(E)=1.175      E(BOND)=4.341      E(ANGL)=20.475     |
 | E(IMPR)=3.545      E(VDW )=23.970     E(CDIH)=11.029     E(NOE )=57.382     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.474    grad(E)=1.112      E(BOND)=4.399      E(ANGL)=20.597     |
 | E(IMPR)=3.393      E(VDW )=22.969     E(CDIH)=10.997     E(NOE )=57.119     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.453    grad(E)=1.218      E(BOND)=4.144      E(ANGL)=20.285     |
 | E(IMPR)=3.182      E(VDW )=22.505     E(CDIH)=11.083     E(NOE )=57.254     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.189    grad(E)=1.048      E(BOND)=3.946      E(ANGL)=20.126     |
 | E(IMPR)=3.445      E(VDW )=20.906     E(CDIH)=10.782     E(NOE )=57.984     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.288    grad(E)=0.843      E(BOND)=3.585      E(ANGL)=19.663     |
 | E(IMPR)=3.383      E(VDW )=20.240     E(CDIH)=10.324     E(NOE )=59.093     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.705    grad(E)=0.804      E(BOND)=3.822      E(ANGL)=19.253     |
 | E(IMPR)=3.260      E(VDW )=20.128     E(CDIH)=10.096     E(NOE )=59.145     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.258    grad(E)=0.732      E(BOND)=3.836      E(ANGL)=19.350     |
 | E(IMPR)=3.229      E(VDW )=19.906     E(CDIH)=10.461     E(NOE )=58.476     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.882    grad(E)=0.482      E(BOND)=3.850      E(ANGL)=19.499     |
 | E(IMPR)=3.219      E(VDW )=19.647     E(CDIH)=10.666     E(NOE )=58.002     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.567    grad(E)=0.736      E(BOND)=3.775      E(ANGL)=19.478     |
 | E(IMPR)=3.222      E(VDW )=19.565     E(CDIH)=10.517     E(NOE )=58.010     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.172    grad(E)=0.516      E(BOND)=3.695      E(ANGL)=19.509     |
 | E(IMPR)=3.151      E(VDW )=19.199     E(CDIH)=10.513     E(NOE )=58.105     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.908    grad(E)=0.564      E(BOND)=3.703      E(ANGL)=19.525     |
 | E(IMPR)=3.222      E(VDW )=18.846     E(CDIH)=10.903     E(NOE )=57.709     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.688    grad(E)=0.363      E(BOND)=3.750      E(ANGL)=19.255     |
 | E(IMPR)=3.130      E(VDW )=18.689     E(CDIH)=11.519     E(NOE )=57.345     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.513    grad(E)=0.442      E(BOND)=3.864      E(ANGL)=19.106     |
 | E(IMPR)=3.088      E(VDW )=18.695     E(CDIH)=11.699     E(NOE )=57.061     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.331    grad(E)=0.424      E(BOND)=3.966      E(ANGL)=18.691     |
 | E(IMPR)=3.132      E(VDW )=18.794     E(CDIH)=11.651     E(NOE )=57.097     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.153    grad(E)=0.409      E(BOND)=3.902      E(ANGL)=18.499     |
 | E(IMPR)=3.084      E(VDW )=18.597     E(CDIH)=11.618     E(NOE )=57.452     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.004    grad(E)=0.535      E(BOND)=3.828      E(ANGL)=18.512     |
 | E(IMPR)=3.072      E(VDW )=18.676     E(CDIH)=11.611     E(NOE )=57.305     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.851    grad(E)=0.431      E(BOND)=3.798      E(ANGL)=18.417     |
 | E(IMPR)=3.116      E(VDW )=18.408     E(CDIH)=11.803     E(NOE )=57.309     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.650    grad(E)=0.610      E(BOND)=3.853      E(ANGL)=18.460     |
 | E(IMPR)=3.118      E(VDW )=18.318     E(CDIH)=11.741     E(NOE )=57.160     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.374    grad(E)=0.624      E(BOND)=4.098      E(ANGL)=18.481     |
 | E(IMPR)=3.102      E(VDW )=17.924     E(CDIH)=11.276     E(NOE )=57.494     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.990    grad(E)=0.777      E(BOND)=3.939      E(ANGL)=18.486     |
 | E(IMPR)=3.188      E(VDW )=17.548     E(CDIH)=11.115     E(NOE )=57.712     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.671    grad(E)=0.571      E(BOND)=3.889      E(ANGL)=18.658     |
 | E(IMPR)=3.161      E(VDW )=17.195     E(CDIH)=10.840     E(NOE )=57.928     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.407    grad(E)=0.490      E(BOND)=3.762      E(ANGL)=18.631     |
 | E(IMPR)=3.189      E(VDW )=16.967     E(CDIH)=10.567     E(NOE )=58.291     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.179    grad(E)=0.524      E(BOND)=3.497      E(ANGL)=18.720     |
 | E(IMPR)=3.208      E(VDW )=16.863     E(CDIH)=10.428     E(NOE )=58.463     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.935    grad(E)=0.651      E(BOND)=3.481      E(ANGL)=18.692     |
 | E(IMPR)=3.276      E(VDW )=16.889     E(CDIH)=10.234     E(NOE )=58.362     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.737    grad(E)=0.472      E(BOND)=3.533      E(ANGL)=18.673     |
 | E(IMPR)=3.282      E(VDW )=16.906     E(CDIH)=10.215     E(NOE )=58.129     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.586    grad(E)=0.492      E(BOND)=3.461      E(ANGL)=18.595     |
 | E(IMPR)=3.217      E(VDW )=16.812     E(CDIH)=10.444     E(NOE )=58.057     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.431    grad(E)=0.465      E(BOND)=3.555      E(ANGL)=18.514     |
 | E(IMPR)=3.235      E(VDW )=16.744     E(CDIH)=10.727     E(NOE )=57.656     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.281    grad(E)=0.335      E(BOND)=3.560      E(ANGL)=18.345     |
 | E(IMPR)=3.138      E(VDW )=16.684     E(CDIH)=10.935     E(NOE )=57.618     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.159    grad(E)=0.317      E(BOND)=3.636      E(ANGL)=18.135     |
 | E(IMPR)=3.166      E(VDW )=16.668     E(CDIH)=11.121     E(NOE )=57.433     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.053    grad(E)=0.326      E(BOND)=3.619      E(ANGL)=18.040     |
 | E(IMPR)=3.221      E(VDW )=16.739     E(CDIH)=11.314     E(NOE )=57.120     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.926    grad(E)=0.345      E(BOND)=3.613      E(ANGL)=18.056     |
 | E(IMPR)=3.219      E(VDW )=16.470     E(CDIH)=11.642     E(NOE )=56.925     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.795    grad(E)=0.375      E(BOND)=3.660      E(ANGL)=18.104     |
 | E(IMPR)=3.237      E(VDW )=16.366     E(CDIH)=11.850     E(NOE )=56.578     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.680    grad(E)=0.374      E(BOND)=3.693      E(ANGL)=18.149     |
 | E(IMPR)=3.246      E(VDW )=16.291     E(CDIH)=11.915     E(NOE )=56.385     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.507    grad(E)=0.450      E(BOND)=3.674      E(ANGL)=18.159     |
 | E(IMPR)=3.214      E(VDW )=15.852     E(CDIH)=11.886     E(NOE )=56.721     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.368    grad(E)=0.395      E(BOND)=3.753      E(ANGL)=18.108     |
 | E(IMPR)=3.213      E(VDW )=15.620     E(CDIH)=11.868     E(NOE )=56.805     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.239    grad(E)=0.396      E(BOND)=3.721      E(ANGL)=18.048     |
 | E(IMPR)=3.222      E(VDW )=15.400     E(CDIH)=11.815     E(NOE )=57.034     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.095    grad(E)=0.403      E(BOND)=3.605      E(ANGL)=17.878     |
 | E(IMPR)=3.193      E(VDW )=15.317     E(CDIH)=11.657     E(NOE )=57.444     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.933    grad(E)=0.379      E(BOND)=3.636      E(ANGL)=18.153     |
 | E(IMPR)=3.203      E(VDW )=15.262     E(CDIH)=11.316     E(NOE )=57.364     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.090 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.090  E(NOE)=  42.013

 NOEPRI: RMS diff. =   0.084,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.084,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.839951E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.201  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.864
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.896  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.866
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.782
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.78192     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.365593E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.490
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.490194     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.384
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.383505     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_74.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_74.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    75.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  967183334.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.02588     -0.17629     -0.03772
         ang. mom. [amu A/ps]  :   4073.70876 -44634.34860  74815.74776
         kin. ener. [Kcal/mol] :      1.06639
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1602.778        E(kin)=823.249       temperature=1026.711   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1909.867        E(kin)=774.163       temperature=965.493    |
 | Etotal =1135.705   grad(E)=58.306     E(BOND)=235.315    E(ANGL)=366.528    |
 | E(IMPR)=84.339     E(VDW )=10.373     E(CDIH)=137.845    E(NOE )=301.305    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1829.351        E(kin)=859.304       temperature=1071.677   |
 | Etotal =970.046    grad(E)=55.834     E(BOND)=194.279    E(ANGL)=355.756    |
 | E(IMPR)=74.207     E(VDW )=12.171     E(CDIH)=113.377    E(NOE )=220.258    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1762.156        E(kin)=838.027       temperature=1045.141   |
 | Etotal =924.129    grad(E)=54.192     E(BOND)=179.141    E(ANGL)=381.912    |
 | E(IMPR)=76.331     E(VDW )=16.224     E(CDIH)=89.465     E(NOE )=181.056    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1730.882        E(kin)=790.401       temperature=985.745    |
 | Etotal =940.481    grad(E)=54.195     E(BOND)=199.800    E(ANGL)=393.877    |
 | E(IMPR)=84.999     E(VDW )=17.912     E(CDIH)=81.544     E(NOE )=162.349    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1697.391        E(kin)=794.263       temperature=990.560    |
 | Etotal =903.128    grad(E)=54.374     E(BOND)=187.824    E(ANGL)=349.920    |
 | E(IMPR)=65.119     E(VDW )=17.461     E(CDIH)=94.089     E(NOE )=188.714    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1654.273        E(kin)=817.345       temperature=1019.347   |
 | Etotal =836.928    grad(E)=50.476     E(BOND)=175.400    E(ANGL)=346.427    |
 | E(IMPR)=73.062     E(VDW )=19.866     E(CDIH)=80.415     E(NOE )=141.757    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1710.225        E(kin)=817.200       temperature=1019.166   |
 | Etotal =893.025    grad(E)=53.714     E(BOND)=199.261    E(ANGL)=362.366    |
 | E(IMPR)=97.105     E(VDW )=22.554     E(CDIH)=89.373     E(NOE )=122.365    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1699.519        E(kin)=824.012       temperature=1027.662   |
 | Etotal =875.507    grad(E)=54.212     E(BOND)=204.595    E(ANGL)=336.776    |
 | E(IMPR)=99.143     E(VDW )=20.376     E(CDIH)=84.936     E(NOE )=129.681    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1649.720        E(kin)=800.067       temperature=997.799    |
 | Etotal =849.653    grad(E)=55.260     E(BOND)=191.597    E(ANGL)=363.449    |
 | E(IMPR)=82.659     E(VDW )=21.099     E(CDIH)=57.624     E(NOE )=133.225    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1610.171        E(kin)=781.872       temperature=975.108    |
 | Etotal =828.298    grad(E)=53.772     E(BOND)=194.416    E(ANGL)=353.607    |
 | E(IMPR)=63.232     E(VDW )=19.809     E(CDIH)=79.531     E(NOE )=117.703    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1654.734        E(kin)=824.975       temperature=1028.863   |
 | Etotal =829.759    grad(E)=51.367     E(BOND)=171.500    E(ANGL)=369.177    |
 | E(IMPR)=87.223     E(VDW )=16.716     E(CDIH)=58.797     E(NOE )=126.346    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1635.055        E(kin)=804.305       temperature=1003.085   |
 | Etotal =830.750    grad(E)=54.022     E(BOND)=198.960    E(ANGL)=339.656    |
 | E(IMPR)=85.006     E(VDW )=15.817     E(CDIH)=50.592     E(NOE )=140.719    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1615.336        E(kin)=816.487       temperature=1018.277   |
 | Etotal =798.849    grad(E)=50.732     E(BOND)=158.919    E(ANGL)=336.469    |
 | E(IMPR)=78.503     E(VDW )=15.213     E(CDIH)=66.796     E(NOE )=142.950    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1619.788        E(kin)=777.497       temperature=969.652    |
 | Etotal =842.290    grad(E)=53.040     E(BOND)=183.238    E(ANGL)=335.753    |
 | E(IMPR)=82.778     E(VDW )=16.984     E(CDIH)=94.962     E(NOE )=128.576    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1689.385        E(kin)=819.116       temperature=1021.556   |
 | Etotal =870.269    grad(E)=54.947     E(BOND)=196.717    E(ANGL)=343.555    |
 | E(IMPR)=78.280     E(VDW )=17.057     E(CDIH)=98.493     E(NOE )=136.168    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1679.760        E(kin)=845.032       temperature=1053.878   |
 | Etotal =834.728    grad(E)=51.879     E(BOND)=176.362    E(ANGL)=326.347    |
 | E(IMPR)=95.371     E(VDW )=18.724     E(CDIH)=81.611     E(NOE )=136.314    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1627.239        E(kin)=795.331       temperature=991.892    |
 | Etotal =831.908    grad(E)=54.051     E(BOND)=207.046    E(ANGL)=345.148    |
 | E(IMPR)=71.328     E(VDW )=18.839     E(CDIH)=75.480     E(NOE )=114.068    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1666.513        E(kin)=794.184       temperature=990.462    |
 | Etotal =872.329    grad(E)=55.388     E(BOND)=208.849    E(ANGL)=344.318    |
 | E(IMPR)=112.442    E(VDW )=19.509     E(CDIH)=73.411     E(NOE )=113.799    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1648.328        E(kin)=785.626       temperature=979.789    |
 | Etotal =862.702    grad(E)=52.643     E(BOND)=196.832    E(ANGL)=386.736    |
 | E(IMPR)=91.550     E(VDW )=21.096     E(CDIH)=67.934     E(NOE )=98.554     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1678.729        E(kin)=805.577       temperature=1004.670   |
 | Etotal =873.152    grad(E)=53.261     E(BOND)=192.524    E(ANGL)=386.947    |
 | E(IMPR)=85.415     E(VDW )=24.169     E(CDIH)=76.072     E(NOE )=108.025    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1624.149        E(kin)=802.605       temperature=1000.965   |
 | Etotal =821.544    grad(E)=54.486     E(BOND)=209.783    E(ANGL)=338.819    |
 | E(IMPR)=87.475     E(VDW )=26.209     E(CDIH)=76.734     E(NOE )=82.524     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1553.604        E(kin)=850.664       temperature=1060.902   |
 | Etotal =702.940    grad(E)=49.292     E(BOND)=167.773    E(ANGL)=310.349    |
 | E(IMPR)=76.144     E(VDW )=24.199     E(CDIH)=96.836     E(NOE )=27.638     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1661.159        E(kin)=800.920       temperature=998.863    |
 | Etotal =860.239    grad(E)=53.947     E(BOND)=179.938    E(ANGL)=409.867    |
 | E(IMPR)=101.839    E(VDW )=22.555     E(CDIH)=115.242    E(NOE )=30.798     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1571.647        E(kin)=835.800       temperature=1042.364   |
 | Etotal =735.847    grad(E)=50.921     E(BOND)=197.591    E(ANGL)=289.579    |
 | E(IMPR)=100.687    E(VDW )=21.934     E(CDIH)=105.260    E(NOE )=20.796     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1552.674        E(kin)=789.050       temperature=984.059    |
 | Etotal =763.624    grad(E)=54.685     E(BOND)=190.316    E(ANGL)=370.885    |
 | E(IMPR)=77.647     E(VDW )=23.290     E(CDIH)=80.787     E(NOE )=20.698     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1571.619        E(kin)=790.605       temperature=985.999    |
 | Etotal =781.013    grad(E)=54.645     E(BOND)=210.474    E(ANGL)=362.536    |
 | E(IMPR)=81.713     E(VDW )=22.516     E(CDIH)=77.468     E(NOE )=26.307     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1560.144        E(kin)=794.849       temperature=991.292    |
 | Etotal =765.295    grad(E)=53.933     E(BOND)=175.136    E(ANGL)=369.060    |
 | E(IMPR)=95.350     E(VDW )=22.107     E(CDIH)=77.922     E(NOE )=25.721     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1572.745        E(kin)=764.369       temperature=953.279    |
 | Etotal =808.377    grad(E)=54.830     E(BOND)=193.822    E(ANGL)=390.155    |
 | E(IMPR)=84.967     E(VDW )=22.025     E(CDIH)=96.264     E(NOE )=21.143     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1585.663        E(kin)=801.102       temperature=999.090    |
 | Etotal =784.561    grad(E)=53.630     E(BOND)=194.429    E(ANGL)=349.698    |
 | E(IMPR)=85.014     E(VDW )=22.968     E(CDIH)=92.736     E(NOE )=39.718     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1575.199        E(kin)=788.018       temperature=982.773    |
 | Etotal =787.181    grad(E)=55.687     E(BOND)=215.089    E(ANGL)=334.284    |
 | E(IMPR)=89.241     E(VDW )=25.080     E(CDIH)=70.257     E(NOE )=53.230     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1554.329        E(kin)=778.694       temperature=971.144    |
 | Etotal =775.635    grad(E)=55.619     E(BOND)=204.813    E(ANGL)=356.244    |
 | E(IMPR)=96.117     E(VDW )=30.675     E(CDIH)=60.026     E(NOE )=27.761     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1551.668        E(kin)=843.636       temperature=1052.137   |
 | Etotal =708.031    grad(E)=51.546     E(BOND)=181.054    E(ANGL)=332.351    |
 | E(IMPR)=84.207     E(VDW )=36.279     E(CDIH)=54.948     E(NOE )=19.192     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1580.737        E(kin)=781.494       temperature=974.636    |
 | Etotal =799.243    grad(E)=52.615     E(BOND)=204.836    E(ANGL)=357.966    |
 | E(IMPR)=104.037    E(VDW )=37.754     E(CDIH)=74.223     E(NOE )=20.427     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1595.409        E(kin)=799.011       temperature=996.482    |
 | Etotal =796.398    grad(E)=53.605     E(BOND)=198.804    E(ANGL)=363.765    |
 | E(IMPR)=99.944     E(VDW )=40.902     E(CDIH)=75.580     E(NOE )=17.402     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1563.582        E(kin)=778.517       temperature=970.924    |
 | Etotal =785.064    grad(E)=55.556     E(BOND)=215.508    E(ANGL)=322.213    |
 | E(IMPR)=107.443    E(VDW )=43.747     E(CDIH)=71.951     E(NOE )=24.202     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1548.514        E(kin)=801.393       temperature=999.453    |
 | Etotal =747.122    grad(E)=53.602     E(BOND)=186.740    E(ANGL)=338.316    |
 | E(IMPR)=87.211     E(VDW )=49.180     E(CDIH)=64.505     E(NOE )=21.170     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1553.930        E(kin)=785.994       temperature=980.248    |
 | Etotal =767.936    grad(E)=55.186     E(BOND)=202.106    E(ANGL)=338.597    |
 | E(IMPR)=73.260     E(VDW )=44.475     E(CDIH)=85.528     E(NOE )=23.969     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1567.860        E(kin)=836.708       temperature=1043.496   |
 | Etotal =731.152    grad(E)=52.057     E(BOND)=206.915    E(ANGL)=313.158    |
 | E(IMPR)=75.212     E(VDW )=42.400     E(CDIH)=77.254     E(NOE )=16.212     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1589.441        E(kin)=823.022       temperature=1026.428   |
 | Etotal =766.418    grad(E)=56.248     E(BOND)=208.624    E(ANGL)=331.392    |
 | E(IMPR)=79.120     E(VDW )=43.879     E(CDIH)=76.845     E(NOE )=26.558     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1616.940        E(kin)=773.025       temperature=964.074    |
 | Etotal =843.915    grad(E)=58.420     E(BOND)=213.985    E(ANGL)=395.044    |
 | E(IMPR)=101.666    E(VDW )=45.442     E(CDIH)=78.489     E(NOE )=9.289      |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1568.488        E(kin)=803.367       temperature=1001.915   |
 | Etotal =765.121    grad(E)=55.222     E(BOND)=207.378    E(ANGL)=341.977    |
 | E(IMPR)=77.532     E(VDW )=43.874     E(CDIH)=77.417     E(NOE )=16.942     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1654.072        E(kin)=800.562       temperature=998.417    |
 | Etotal =853.509    grad(E)=55.838     E(BOND)=193.761    E(ANGL)=422.607    |
 | E(IMPR)=102.879    E(VDW )=47.550     E(CDIH)=68.298     E(NOE )=18.414     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1646.597        E(kin)=793.204       temperature=989.240    |
 | Etotal =853.393    grad(E)=56.684     E(BOND)=200.940    E(ANGL)=447.010    |
 | E(IMPR)=63.258     E(VDW )=50.124     E(CDIH)=74.931     E(NOE )=17.131     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1630.471        E(kin)=780.469       temperature=973.358    |
 | Etotal =850.002    grad(E)=56.304     E(BOND)=209.511    E(ANGL)=354.994    |
 | E(IMPR)=124.976    E(VDW )=51.265     E(CDIH)=71.277     E(NOE )=37.979     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1597.022        E(kin)=805.436       temperature=1004.495   |
 | Etotal =791.587    grad(E)=56.350     E(BOND)=200.673    E(ANGL)=369.664    |
 | E(IMPR)=106.244    E(VDW )=45.973     E(CDIH)=45.205     E(NOE )=23.827     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1619.759        E(kin)=781.922       temperature=975.170    |
 | Etotal =837.836    grad(E)=59.589     E(BOND)=250.671    E(ANGL)=379.782    |
 | E(IMPR)=75.871     E(VDW )=45.297     E(CDIH)=43.883     E(NOE )=42.333     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1603.795        E(kin)=837.399       temperature=1044.358   |
 | Etotal =766.396    grad(E)=56.996     E(BOND)=216.426    E(ANGL)=341.619    |
 | E(IMPR)=86.495     E(VDW )=46.218     E(CDIH)=52.007     E(NOE )=23.631     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1594.104        E(kin)=838.564       temperature=1045.810   |
 | Etotal =755.540    grad(E)=55.233     E(BOND)=193.612    E(ANGL)=355.891    |
 | E(IMPR)=66.328     E(VDW )=48.660     E(CDIH)=73.046     E(NOE )=18.002     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1636.631        E(kin)=795.939       temperature=992.651    |
 | Etotal =840.692    grad(E)=57.417     E(BOND)=228.682    E(ANGL)=377.809    |
 | E(IMPR)=88.661     E(VDW )=49.413     E(CDIH)=74.571     E(NOE )=21.556     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1604.391        E(kin)=796.369       temperature=993.187    |
 | Etotal =808.022    grad(E)=58.208     E(BOND)=234.181    E(ANGL)=364.446    |
 | E(IMPR)=86.777     E(VDW )=47.684     E(CDIH)=55.624     E(NOE )=19.311     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1642.507        E(kin)=821.218       temperature=1024.178   |
 | Etotal =821.289    grad(E)=56.239     E(BOND)=225.874    E(ANGL)=346.931    |
 | E(IMPR)=130.145    E(VDW )=49.347     E(CDIH)=45.292     E(NOE )=23.700     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1583.746        E(kin)=809.434       temperature=1009.481   |
 | Etotal =774.312    grad(E)=56.783     E(BOND)=188.748    E(ANGL)=381.051    |
 | E(IMPR)=88.612     E(VDW )=49.421     E(CDIH)=45.284     E(NOE )=21.195     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1653.114        E(kin)=840.208       temperature=1047.861   |
 | Etotal =812.906    grad(E)=56.084     E(BOND)=186.634    E(ANGL)=375.758    |
 | E(IMPR)=101.438    E(VDW )=53.169     E(CDIH)=50.182     E(NOE )=45.726     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1635.939        E(kin)=801.278       temperature=999.310    |
 | Etotal =834.661    grad(E)=59.089     E(BOND)=246.799    E(ANGL)=375.829    |
 | E(IMPR)=92.553     E(VDW )=56.825     E(CDIH)=46.682     E(NOE )=15.973     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1593.508        E(kin)=770.969       temperature=961.510    |
 | Etotal =822.539    grad(E)=57.673     E(BOND)=252.254    E(ANGL)=329.856    |
 | E(IMPR)=99.699     E(VDW )=58.869     E(CDIH)=51.615     E(NOE )=30.246     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1618.320        E(kin)=815.130       temperature=1016.585   |
 | Etotal =803.190    grad(E)=59.317     E(BOND)=245.977    E(ANGL)=338.454    |
 | E(IMPR)=91.483     E(VDW )=59.929     E(CDIH)=40.931     E(NOE )=26.416     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1631.883        E(kin)=779.677       temperature=972.371    |
 | Etotal =852.206    grad(E)=58.712     E(BOND)=250.007    E(ANGL)=399.804    |
 | E(IMPR)=75.638     E(VDW )=59.657     E(CDIH)=37.880     E(NOE )=29.220     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1623.678        E(kin)=838.948       temperature=1046.290   |
 | Etotal =784.730    grad(E)=57.411     E(BOND)=221.909    E(ANGL)=353.330    |
 | E(IMPR)=80.448     E(VDW )=55.720     E(CDIH)=44.637     E(NOE )=28.686     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1655.102        E(kin)=806.200       temperature=1005.448   |
 | Etotal =848.902    grad(E)=61.120     E(BOND)=260.097    E(ANGL)=343.704    |
 | E(IMPR)=107.115    E(VDW )=52.022     E(CDIH)=58.319     E(NOE )=27.646     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1628.669        E(kin)=799.153       temperature=996.660    |
 | Etotal =829.516    grad(E)=58.351     E(BOND)=197.549    E(ANGL)=413.602    |
 | E(IMPR)=100.098    E(VDW )=42.558     E(CDIH)=51.681     E(NOE )=24.028     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1568.916        E(kin)=777.234       temperature=969.323    |
 | Etotal =791.683    grad(E)=56.271     E(BOND)=206.689    E(ANGL)=397.066    |
 | E(IMPR)=77.205     E(VDW )=34.984     E(CDIH)=49.510     E(NOE )=26.229     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1572.207        E(kin)=775.269       temperature=966.872    |
 | Etotal =796.938    grad(E)=57.460     E(BOND)=249.768    E(ANGL)=362.235    |
 | E(IMPR)=102.317    E(VDW )=32.999     E(CDIH)=36.682     E(NOE )=12.938     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1566.658        E(kin)=801.560       temperature=999.661    |
 | Etotal =765.098    grad(E)=55.247     E(BOND)=187.765    E(ANGL)=394.384    |
 | E(IMPR)=81.536     E(VDW )=32.032     E(CDIH)=41.522     E(NOE )=27.859     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1578.586        E(kin)=843.362       temperature=1051.794   |
 | Etotal =735.224    grad(E)=54.919     E(BOND)=210.830    E(ANGL)=323.456    |
 | E(IMPR)=93.260     E(VDW )=31.478     E(CDIH)=44.574     E(NOE )=31.627     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1569.884        E(kin)=838.633       temperature=1045.897   |
 | Etotal =731.251    grad(E)=53.340     E(BOND)=210.720    E(ANGL)=334.248    |
 | E(IMPR)=85.675     E(VDW )=30.565     E(CDIH)=47.745     E(NOE )=22.298     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1601.686        E(kin)=784.130       temperature=977.923    |
 | Etotal =817.556    grad(E)=57.454     E(BOND)=215.391    E(ANGL)=399.353    |
 | E(IMPR)=109.890    E(VDW )=28.384     E(CDIH)=40.469     E(NOE )=24.070     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1568.712        E(kin)=810.918       temperature=1011.332   |
 | Etotal =757.794    grad(E)=54.125     E(BOND)=188.257    E(ANGL)=405.767    |
 | E(IMPR)=72.177     E(VDW )=27.095     E(CDIH)=41.938     E(NOE )=22.560     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1577.962        E(kin)=812.314       temperature=1013.073   |
 | Etotal =765.648    grad(E)=56.742     E(BOND)=235.557    E(ANGL)=370.577    |
 | E(IMPR)=79.222     E(VDW )=26.858     E(CDIH)=38.473     E(NOE )=14.959     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1557.524        E(kin)=845.258       temperature=1054.159   |
 | Etotal =712.266    grad(E)=53.429     E(BOND)=196.630    E(ANGL)=336.639    |
 | E(IMPR)=101.713    E(VDW )=26.016     E(CDIH)=34.969     E(NOE )=16.299     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1557.642        E(kin)=778.819       temperature=971.300    |
 | Etotal =778.823    grad(E)=55.841     E(BOND)=183.399    E(ANGL)=413.428    |
 | E(IMPR)=107.102    E(VDW )=24.889     E(CDIH)=37.108     E(NOE )=12.898     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1567.222        E(kin)=804.829       temperature=1003.739   |
 | Etotal =762.393    grad(E)=56.098     E(BOND)=202.002    E(ANGL)=367.272    |
 | E(IMPR)=101.541    E(VDW )=22.320     E(CDIH)=57.133     E(NOE )=12.125     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1555.884        E(kin)=827.588       temperature=1032.122   |
 | Etotal =728.297    grad(E)=56.484     E(BOND)=208.006    E(ANGL)=365.562    |
 | E(IMPR)=79.160     E(VDW )=20.755     E(CDIH)=43.718     E(NOE )=11.095     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1579.216        E(kin)=787.351       temperature=981.941    |
 | Etotal =791.864    grad(E)=55.891     E(BOND)=212.455    E(ANGL)=427.536    |
 | E(IMPR)=74.853     E(VDW )=20.722     E(CDIH)=39.584     E(NOE )=16.714     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1551.263        E(kin)=822.094       temperature=1025.270   |
 | Etotal =729.169    grad(E)=54.639     E(BOND)=202.332    E(ANGL)=352.482    |
 | E(IMPR)=89.418     E(VDW )=19.399     E(CDIH)=49.678     E(NOE )=15.859     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1562.436        E(kin)=777.483       temperature=969.634    |
 | Etotal =784.954    grad(E)=56.741     E(BOND)=232.448    E(ANGL)=386.554    |
 | E(IMPR)=76.283     E(VDW )=18.724     E(CDIH)=49.524     E(NOE )=21.421     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1604.357        E(kin)=796.550       temperature=993.413    |
 | Etotal =807.808    grad(E)=57.826     E(BOND)=233.948    E(ANGL)=391.890    |
 | E(IMPR)=88.792     E(VDW )=18.186     E(CDIH)=54.970     E(NOE )=20.021     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1569.090        E(kin)=758.332       temperature=945.750    |
 | Etotal =810.758    grad(E)=58.211     E(BOND)=225.289    E(ANGL)=404.697    |
 | E(IMPR)=86.222     E(VDW )=15.787     E(CDIH)=45.292     E(NOE )=33.472     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1564.484        E(kin)=815.079       temperature=1016.521   |
 | Etotal =749.405    grad(E)=58.183     E(BOND)=240.209    E(ANGL)=345.691    |
 | E(IMPR)=97.203     E(VDW )=16.949     E(CDIH)=33.652     E(NOE )=15.701     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1553.701        E(kin)=821.598       temperature=1024.651   |
 | Etotal =732.104    grad(E)=54.968     E(BOND)=213.534    E(ANGL)=380.546    |
 | E(IMPR)=65.170     E(VDW )=16.959     E(CDIH)=45.330     E(NOE )=10.565     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1546.613        E(kin)=806.584       temperature=1005.927   |
 | Etotal =740.029    grad(E)=59.092     E(BOND)=218.808    E(ANGL)=333.209    |
 | E(IMPR)=94.948     E(VDW )=17.493     E(CDIH)=58.398     E(NOE )=17.174     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1546.266        E(kin)=835.746       temperature=1042.296   |
 | Etotal =710.519    grad(E)=54.929     E(BOND)=193.825    E(ANGL)=339.404    |
 | E(IMPR)=84.014     E(VDW )=18.082     E(CDIH)=51.845     E(NOE )=23.351     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1547.471        E(kin)=821.369       temperature=1024.367   |
 | Etotal =726.102    grad(E)=56.043     E(BOND)=197.036    E(ANGL)=358.253    |
 | E(IMPR)=83.397     E(VDW )=18.070     E(CDIH)=48.118     E(NOE )=21.227     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1564.056        E(kin)=820.448       temperature=1023.217   |
 | Etotal =743.608    grad(E)=58.345     E(BOND)=237.580    E(ANGL)=346.967    |
 | E(IMPR)=75.921     E(VDW )=17.610     E(CDIH)=50.621     E(NOE )=14.909     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1519.614        E(kin)=828.312       temperature=1033.025   |
 | Etotal =691.303    grad(E)=58.888     E(BOND)=225.312    E(ANGL)=299.007    |
 | E(IMPR)=76.104     E(VDW )=16.325     E(CDIH)=47.622     E(NOE )=26.933     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1531.130        E(kin)=858.015       temperature=1070.069   |
 | Etotal =673.115    grad(E)=55.644     E(BOND)=185.041    E(ANGL)=340.877    |
 | E(IMPR)=67.370     E(VDW )=15.593     E(CDIH)=42.044     E(NOE )=22.190     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1540.870        E(kin)=787.572       temperature=982.216    |
 | Etotal =753.298    grad(E)=61.177     E(BOND)=217.938    E(ANGL)=407.192    |
 | E(IMPR)=57.841     E(VDW )=16.516     E(CDIH)=36.702     E(NOE )=17.109     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1530.992        E(kin)=776.838       temperature=968.830    |
 | Etotal =754.153    grad(E)=59.662     E(BOND)=229.501    E(ANGL)=364.620    |
 | E(IMPR)=66.746     E(VDW )=16.444     E(CDIH)=41.476     E(NOE )=35.366     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1595.214        E(kin)=806.100       temperature=1005.323   |
 | Etotal =789.114    grad(E)=61.910     E(BOND)=248.288    E(ANGL)=359.028    |
 | E(IMPR)=86.943     E(VDW )=16.973     E(CDIH)=46.696     E(NOE )=31.186     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1567.068        E(kin)=781.777       temperature=974.990    |
 | Etotal =785.290    grad(E)=59.313     E(BOND)=213.779    E(ANGL)=382.284    |
 | E(IMPR)=97.401     E(VDW )=18.516     E(CDIH)=43.236     E(NOE )=30.075     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1570.256        E(kin)=817.506       temperature=1019.549   |
 | Etotal =752.750    grad(E)=63.369     E(BOND)=219.054    E(ANGL)=379.397    |
 | E(IMPR)=70.216     E(VDW )=20.069     E(CDIH)=40.085     E(NOE )=23.930     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1544.194        E(kin)=842.195       temperature=1050.339   |
 | Etotal =701.999    grad(E)=60.962     E(BOND)=236.776    E(ANGL)=318.167    |
 | E(IMPR)=75.447     E(VDW )=19.031     E(CDIH)=31.922     E(NOE )=20.656     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1569.695        E(kin)=785.304       temperature=979.387    |
 | Etotal =784.392    grad(E)=62.500     E(BOND)=242.614    E(ANGL)=376.309    |
 | E(IMPR)=82.240     E(VDW )=19.216     E(CDIH)=37.107     E(NOE )=26.906     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1543.531        E(kin)=819.194       temperature=1021.653   |
 | Etotal =724.337    grad(E)=62.217     E(BOND)=243.969    E(ANGL)=352.371    |
 | E(IMPR)=61.844     E(VDW )=16.668     E(CDIH)=32.686     E(NOE )=16.800     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1555.201        E(kin)=809.472       temperature=1009.528   |
 | Etotal =745.730    grad(E)=63.016     E(BOND)=255.054    E(ANGL)=339.815    |
 | E(IMPR)=75.480     E(VDW )=14.528     E(CDIH)=41.780     E(NOE )=19.072     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1542.672        E(kin)=824.192       temperature=1027.887   |
 | Etotal =718.480    grad(E)=59.854     E(BOND)=198.579    E(ANGL)=350.243    |
 | E(IMPR)=79.077     E(VDW )=13.906     E(CDIH)=53.056     E(NOE )=23.618     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1554.987        E(kin)=803.578       temperature=1002.178   |
 | Etotal =751.409    grad(E)=62.811     E(BOND)=252.926    E(ANGL)=355.301    |
 | E(IMPR)=67.239     E(VDW )=15.438     E(CDIH)=43.204     E(NOE )=17.301     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1535.411        E(kin)=818.293       temperature=1020.530   |
 | Etotal =717.118    grad(E)=61.328     E(BOND)=226.380    E(ANGL)=359.734    |
 | E(IMPR)=63.161     E(VDW )=16.683     E(CDIH)=36.827     E(NOE )=14.333     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1540.649        E(kin)=812.845       temperature=1013.735   |
 | Etotal =727.804    grad(E)=62.349     E(BOND)=263.560    E(ANGL)=314.682    |
 | E(IMPR)=78.360     E(VDW )=16.713     E(CDIH)=29.483     E(NOE )=25.006     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1535.400        E(kin)=810.200       temperature=1010.437   |
 | Etotal =725.201    grad(E)=63.875     E(BOND)=226.387    E(ANGL)=370.603    |
 | E(IMPR)=63.277     E(VDW )=16.240     E(CDIH)=26.982     E(NOE )=21.711     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1534.868        E(kin)=814.188       temperature=1015.411   |
 | Etotal =720.679    grad(E)=61.038     E(BOND)=236.571    E(ANGL)=336.233    |
 | E(IMPR)=72.197     E(VDW )=15.863     E(CDIH)=29.191     E(NOE )=30.623     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1561.623        E(kin)=815.778       temperature=1017.393   |
 | Etotal =745.845    grad(E)=62.179     E(BOND)=238.388    E(ANGL)=337.541    |
 | E(IMPR)=96.640     E(VDW )=15.701     E(CDIH)=40.881     E(NOE )=16.694     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1531.805        E(kin)=817.001       temperature=1018.918   |
 | Etotal =714.804    grad(E)=61.386     E(BOND)=240.867    E(ANGL)=330.831    |
 | E(IMPR)=65.829     E(VDW )=16.348     E(CDIH)=40.616     E(NOE )=20.314     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1532.862        E(kin)=839.671       temperature=1047.191   |
 | Etotal =693.192    grad(E)=58.198     E(BOND)=210.964    E(ANGL)=325.645    |
 | E(IMPR)=78.286     E(VDW )=16.972     E(CDIH)=42.234     E(NOE )=19.090     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1540.189        E(kin)=814.328       temperature=1015.585   |
 | Etotal =725.860    grad(E)=58.748     E(BOND)=249.625    E(ANGL)=313.755    |
 | E(IMPR)=84.526     E(VDW )=17.732     E(CDIH)=43.031     E(NOE )=17.192     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1555.553        E(kin)=775.754       temperature=967.478    |
 | Etotal =779.799    grad(E)=64.354     E(BOND)=242.055    E(ANGL)=383.411    |
 | E(IMPR)=72.312     E(VDW )=17.810     E(CDIH)=45.400     E(NOE )=18.811     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1558.270        E(kin)=780.687       temperature=973.629    |
 | Etotal =777.584    grad(E)=60.271     E(BOND)=253.135    E(ANGL)=351.695    |
 | E(IMPR)=101.464    E(VDW )=16.089     E(CDIH)=42.993     E(NOE )=12.208     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1545.415        E(kin)=827.115       temperature=1031.533   |
 | Etotal =718.300    grad(E)=58.762     E(BOND)=221.534    E(ANGL)=335.708    |
 | E(IMPR)=92.023     E(VDW )=15.650     E(CDIH)=36.867     E(NOE )=16.518     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1577.655        E(kin)=782.443       temperature=975.819    |
 | Etotal =795.212    grad(E)=63.032     E(BOND)=276.108    E(ANGL)=343.549    |
 | E(IMPR)=100.287    E(VDW )=16.764     E(CDIH)=38.935     E(NOE )=19.570     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1557.778        E(kin)=796.664       temperature=993.556    |
 | Etotal =761.114    grad(E)=63.030     E(BOND)=256.363    E(ANGL)=329.059    |
 | E(IMPR)=107.629    E(VDW )=17.732     E(CDIH)=29.610     E(NOE )=20.720     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1555.451        E(kin)=803.797       temperature=1002.451   |
 | Etotal =751.655    grad(E)=61.247     E(BOND)=217.139    E(ANGL)=389.086    |
 | E(IMPR)=80.354     E(VDW )=17.243     E(CDIH)=29.615     E(NOE )=18.218     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1559.975        E(kin)=815.499       temperature=1017.046   |
 | Etotal =744.475    grad(E)=60.646     E(BOND)=240.283    E(ANGL)=355.090    |
 | E(IMPR)=80.555     E(VDW )=16.111     E(CDIH)=26.805     E(NOE )=25.631     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1531.339        E(kin)=828.647       temperature=1033.443   |
 | Etotal =702.692    grad(E)=62.339     E(BOND)=244.630    E(ANGL)=326.964    |
 | E(IMPR)=72.730     E(VDW )=17.586     E(CDIH)=25.329     E(NOE )=15.453     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1525.444        E(kin)=802.027       temperature=1000.244   |
 | Etotal =723.417    grad(E)=61.143     E(BOND)=219.660    E(ANGL)=358.328    |
 | E(IMPR)=78.964     E(VDW )=16.350     E(CDIH)=21.635     E(NOE )=28.479     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1535.197        E(kin)=760.761       temperature=948.779    |
 | Etotal =774.437    grad(E)=65.234     E(BOND)=248.641    E(ANGL)=376.412    |
 | E(IMPR)=81.753     E(VDW )=18.473     E(CDIH)=22.263     E(NOE )=26.894     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1556.889        E(kin)=787.810       temperature=982.513    |
 | Etotal =769.079    grad(E)=62.750     E(BOND)=271.462    E(ANGL)=336.454    |
 | E(IMPR)=88.884     E(VDW )=18.739     E(CDIH)=28.635     E(NOE )=24.905     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1572.426        E(kin)=838.432       temperature=1045.646   |
 | Etotal =733.994    grad(E)=61.277     E(BOND)=208.750    E(ANGL)=373.649    |
 | E(IMPR)=80.533     E(VDW )=18.317     E(CDIH)=28.066     E(NOE )=24.680     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1502.677        E(kin)=807.385       temperature=1006.926   |
 | Etotal =695.292    grad(E)=58.620     E(BOND)=224.987    E(ANGL)=338.896    |
 | E(IMPR)=70.826     E(VDW )=18.982     E(CDIH)=24.493     E(NOE )=17.107     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1532.876        E(kin)=778.060       temperature=970.354    |
 | Etotal =754.816    grad(E)=62.423     E(BOND)=298.490    E(ANGL)=331.856    |
 | E(IMPR)=64.536     E(VDW )=20.637     E(CDIH)=25.565     E(NOE )=13.732     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1550.781        E(kin)=830.100       temperature=1035.255   |
 | Etotal =720.681    grad(E)=61.959     E(BOND)=236.583    E(ANGL)=359.836    |
 | E(IMPR)=60.561     E(VDW )=22.567     E(CDIH)=28.741     E(NOE )=12.394     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1586.364        E(kin)=809.098       temperature=1009.062   |
 | Etotal =777.266    grad(E)=64.050     E(BOND)=264.798    E(ANGL)=342.864    |
 | E(IMPR)=98.326     E(VDW )=21.720     E(CDIH)=39.254     E(NOE )=10.304     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1556.294        E(kin)=770.259       temperature=960.624    |
 | Etotal =786.036    grad(E)=64.552     E(BOND)=270.040    E(ANGL)=361.846    |
 | E(IMPR)=70.432     E(VDW )=19.499     E(CDIH)=49.340     E(NOE )=14.879     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1544.829        E(kin)=769.158       temperature=959.251    |
 | Etotal =775.671    grad(E)=64.468     E(BOND)=264.710    E(ANGL)=357.472    |
 | E(IMPR)=85.132     E(VDW )=16.399     E(CDIH)=44.607     E(NOE )=7.351      |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1548.926        E(kin)=822.293       temperature=1025.519   |
 | Etotal =726.632    grad(E)=59.547     E(BOND)=211.918    E(ANGL)=354.408    |
 | E(IMPR)=80.441     E(VDW )=14.919     E(CDIH)=50.539     E(NOE )=14.408     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1557.707        E(kin)=788.672       temperature=983.588    |
 | Etotal =769.035    grad(E)=63.540     E(BOND)=246.382    E(ANGL)=369.408    |
 | E(IMPR)=75.077     E(VDW )=15.644     E(CDIH)=50.242     E(NOE )=12.282     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1568.616        E(kin)=887.769       temperature=1107.177   |
 | Etotal =680.847    grad(E)=58.723     E(BOND)=221.037    E(ANGL)=321.691    |
 | E(IMPR)=69.188     E(VDW )=16.197     E(CDIH)=42.902     E(NOE )=9.832      |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1517.521        E(kin)=827.510       temperature=1032.025   |
 | Etotal =690.011    grad(E)=60.501     E(BOND)=230.339    E(ANGL)=311.649    |
 | E(IMPR)=71.604     E(VDW )=15.645     E(CDIH)=33.163     E(NOE )=27.611     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1550.198        E(kin)=784.752       temperature=978.699    |
 | Etotal =765.446    grad(E)=65.256     E(BOND)=237.007    E(ANGL)=366.685    |
 | E(IMPR)=91.164     E(VDW )=17.408     E(CDIH)=30.960     E(NOE )=22.223     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1563.802        E(kin)=784.265       temperature=978.092    |
 | Etotal =779.536    grad(E)=62.212     E(BOND)=257.472    E(ANGL)=370.315    |
 | E(IMPR)=76.284     E(VDW )=17.499     E(CDIH)=34.937     E(NOE )=23.029     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1567.803        E(kin)=794.579       temperature=990.956    |
 | Etotal =773.224    grad(E)=65.528     E(BOND)=256.765    E(ANGL)=354.583    |
 | E(IMPR)=77.822     E(VDW )=20.268     E(CDIH)=38.351     E(NOE )=25.434     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1590.807        E(kin)=811.215       temperature=1011.703   |
 | Etotal =779.592    grad(E)=62.382     E(BOND)=211.747    E(ANGL)=406.428    |
 | E(IMPR)=82.250     E(VDW )=19.983     E(CDIH)=35.167     E(NOE )=24.018     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1593.203        E(kin)=772.700       temperature=963.669    |
 | Etotal =820.503    grad(E)=67.133     E(BOND)=254.853    E(ANGL)=398.486    |
 | E(IMPR)=91.407     E(VDW )=20.979     E(CDIH)=30.791     E(NOE )=23.987     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1606.146        E(kin)=808.347       temperature=1008.126   |
 | Etotal =797.799    grad(E)=64.008     E(BOND)=242.815    E(ANGL)=378.269    |
 | E(IMPR)=98.895     E(VDW )=21.209     E(CDIH)=31.012     E(NOE )=25.600     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1568.676        E(kin)=819.947       temperature=1022.593   |
 | Etotal =748.729    grad(E)=61.255     E(BOND)=258.961    E(ANGL)=321.382    |
 | E(IMPR)=95.101     E(VDW )=20.223     E(CDIH)=32.960     E(NOE )=20.103     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1599.623        E(kin)=777.600       temperature=969.780    |
 | Etotal =822.022    grad(E)=65.369     E(BOND)=257.828    E(ANGL)=387.289    |
 | E(IMPR)=95.652     E(VDW )=19.842     E(CDIH)=37.839     E(NOE )=23.573     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1580.894        E(kin)=843.290       temperature=1051.705   |
 | Etotal =737.603    grad(E)=61.262     E(BOND)=226.686    E(ANGL)=359.378    |
 | E(IMPR)=70.695     E(VDW )=18.660     E(CDIH)=46.147     E(NOE )=16.038     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1617.437        E(kin)=812.618       temperature=1013.452   |
 | Etotal =804.819    grad(E)=64.975     E(BOND)=251.628    E(ANGL)=383.073    |
 | E(IMPR)=89.173     E(VDW )=18.755     E(CDIH)=42.331     E(NOE )=19.858     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1603.432        E(kin)=846.069       temperature=1055.171   |
 | Etotal =757.363    grad(E)=60.474     E(BOND)=258.894    E(ANGL)=334.519    |
 | E(IMPR)=82.620     E(VDW )=17.744     E(CDIH)=51.677     E(NOE )=11.909     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1583.082        E(kin)=800.561       temperature=998.416    |
 | Etotal =782.520    grad(E)=64.724     E(BOND)=270.522    E(ANGL)=341.710    |
 | E(IMPR)=87.861     E(VDW )=17.127     E(CDIH)=47.393     E(NOE )=17.908     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1555.745        E(kin)=768.425       temperature=958.337    |
 | Etotal =787.320    grad(E)=61.470     E(BOND)=259.896    E(ANGL)=347.067    |
 | E(IMPR)=92.948     E(VDW )=16.216     E(CDIH)=49.354     E(NOE )=21.840     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1586.163        E(kin)=798.900       temperature=996.345    |
 | Etotal =787.262    grad(E)=62.523     E(BOND)=247.818    E(ANGL)=372.054    |
 | E(IMPR)=96.063     E(VDW )=16.418     E(CDIH)=39.600     E(NOE )=15.310     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1573.003        E(kin)=785.801       temperature=980.007    |
 | Etotal =787.203    grad(E)=62.292     E(BOND)=250.866    E(ANGL)=378.843    |
 | E(IMPR)=87.968     E(VDW )=19.144     E(CDIH)=37.391     E(NOE )=12.990     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1599.037        E(kin)=815.912       temperature=1017.561   |
 | Etotal =783.125    grad(E)=63.557     E(BOND)=265.574    E(ANGL)=357.226    |
 | E(IMPR)=76.877     E(VDW )=19.722     E(CDIH)=47.112     E(NOE )=16.615     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1583.397        E(kin)=772.354       temperature=963.237    |
 | Etotal =811.043    grad(E)=65.825     E(BOND)=256.334    E(ANGL)=394.352    |
 | E(IMPR)=70.929     E(VDW )=19.446     E(CDIH)=53.448     E(NOE )=16.533     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1577.775        E(kin)=773.789       temperature=965.027    |
 | Etotal =803.986    grad(E)=64.948     E(BOND)=246.537    E(ANGL)=401.569    |
 | E(IMPR)=79.488     E(VDW )=19.887     E(CDIH)=38.153     E(NOE )=18.353     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1595.622        E(kin)=816.813       temperature=1018.684   |
 | Etotal =778.809    grad(E)=63.205     E(BOND)=221.378    E(ANGL)=397.219    |
 | E(IMPR)=84.084     E(VDW )=20.873     E(CDIH)=41.705     E(NOE )=13.550     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1587.419        E(kin)=799.892       temperature=997.581    |
 | Etotal =787.528    grad(E)=62.100     E(BOND)=245.595    E(ANGL)=373.395    |
 | E(IMPR)=85.590     E(VDW )=20.198     E(CDIH)=50.938     E(NOE )=11.812     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1607.465        E(kin)=748.617       temperature=933.633    |
 | Etotal =858.848    grad(E)=66.989     E(BOND)=289.193    E(ANGL)=395.083    |
 | E(IMPR)=76.822     E(VDW )=20.750     E(CDIH)=60.180     E(NOE )=16.821     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1609.235        E(kin)=798.768       temperature=996.179    |
 | Etotal =810.467    grad(E)=65.801     E(BOND)=251.355    E(ANGL)=402.299    |
 | E(IMPR)=72.483     E(VDW )=19.672     E(CDIH)=43.758     E(NOE )=20.899     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1585.696        E(kin)=826.450       temperature=1030.703   |
 | Etotal =759.246    grad(E)=64.555     E(BOND)=231.261    E(ANGL)=380.365    |
 | E(IMPR)=59.678     E(VDW )=16.220     E(CDIH)=34.161     E(NOE )=37.561     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1586.857        E(kin)=799.993       temperature=997.707    |
 | Etotal =786.864    grad(E)=62.394     E(BOND)=238.818    E(ANGL)=381.140    |
 | E(IMPR)=90.046     E(VDW )=15.180     E(CDIH)=40.367     E(NOE )=21.314     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1584.728        E(kin)=818.749       temperature=1021.099   |
 | Etotal =765.979    grad(E)=61.066     E(BOND)=250.697    E(ANGL)=356.845    |
 | E(IMPR)=66.806     E(VDW )=18.078     E(CDIH)=48.915     E(NOE )=24.637     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1595.898        E(kin)=804.715       temperature=1003.596   |
 | Etotal =791.183    grad(E)=64.389     E(BOND)=257.043    E(ANGL)=378.500    |
 | E(IMPR)=70.730     E(VDW )=18.451     E(CDIH)=52.772     E(NOE )=13.687     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1579.612        E(kin)=802.841       temperature=1001.259   |
 | Etotal =776.772    grad(E)=60.958     E(BOND)=240.463    E(ANGL)=354.208    |
 | E(IMPR)=100.457    E(VDW )=17.381     E(CDIH)=48.237     E(NOE )=16.026     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1551.525        E(kin)=808.436       temperature=1008.236   |
 | Etotal =743.089    grad(E)=59.260     E(BOND)=214.937    E(ANGL)=374.495    |
 | E(IMPR)=82.058     E(VDW )=17.125     E(CDIH)=31.918     E(NOE )=22.557     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1624.024        E(kin)=806.056       temperature=1005.269   |
 | Etotal =817.968    grad(E)=62.373     E(BOND)=244.206    E(ANGL)=395.785    |
 | E(IMPR)=111.096    E(VDW )=16.365     E(CDIH)=30.484     E(NOE )=20.032     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1627.556        E(kin)=825.936       temperature=1030.062   |
 | Etotal =801.620    grad(E)=62.430     E(BOND)=260.871    E(ANGL)=392.714    |
 | E(IMPR)=62.525     E(VDW )=17.722     E(CDIH)=29.835     E(NOE )=37.953     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1623.428        E(kin)=827.618       temperature=1032.159   |
 | Etotal =795.810    grad(E)=62.886     E(BOND)=253.507    E(ANGL)=381.330    |
 | E(IMPR)=80.438     E(VDW )=18.018     E(CDIH)=40.132     E(NOE )=22.385     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1611.463        E(kin)=788.811       temperature=983.761    |
 | Etotal =822.652    grad(E)=64.975     E(BOND)=264.336    E(ANGL)=410.661    |
 | E(IMPR)=67.772     E(VDW )=19.423     E(CDIH)=47.044     E(NOE )=13.415     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1615.048        E(kin)=847.248       temperature=1056.640   |
 | Etotal =767.800    grad(E)=64.546     E(BOND)=245.060    E(ANGL)=377.527    |
 | E(IMPR)=63.903     E(VDW )=18.573     E(CDIH)=51.242     E(NOE )=11.494     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1603.846        E(kin)=823.936       temperature=1027.568   |
 | Etotal =779.910    grad(E)=64.272     E(BOND)=247.728    E(ANGL)=393.621    |
 | E(IMPR)=50.864     E(VDW )=15.961     E(CDIH)=51.227     E(NOE )=20.509     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1602.653        E(kin)=778.583       temperature=971.005    |
 | Etotal =824.071    grad(E)=64.958     E(BOND)=282.052    E(ANGL)=392.659    |
 | E(IMPR)=71.835     E(VDW )=15.284     E(CDIH)=49.090     E(NOE )=13.151     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1616.136        E(kin)=774.115       temperature=965.434    |
 | Etotal =842.021    grad(E)=67.001     E(BOND)=284.464    E(ANGL)=371.497    |
 | E(IMPR)=92.935     E(VDW )=15.594     E(CDIH)=52.946     E(NOE )=24.585     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1610.746        E(kin)=812.825       temperature=1013.711   |
 | Etotal =797.921    grad(E)=64.049     E(BOND)=270.535    E(ANGL)=365.925    |
 | E(IMPR)=72.174     E(VDW )=17.892     E(CDIH)=58.812     E(NOE )=12.583     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1603.276        E(kin)=764.998       temperature=954.063    |
 | Etotal =838.278    grad(E)=65.654     E(BOND)=269.930    E(ANGL)=398.056    |
 | E(IMPR)=89.415     E(VDW )=17.708     E(CDIH)=50.877     E(NOE )=12.292     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1599.268        E(kin)=763.453       temperature=952.136    |
 | Etotal =835.815    grad(E)=65.285     E(BOND)=272.494    E(ANGL)=383.982    |
 | E(IMPR)=104.313    E(VDW )=16.760     E(CDIH)=45.243     E(NOE )=13.023     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1601.297        E(kin)=806.139       temperature=1005.371   |
 | Etotal =795.158    grad(E)=65.039     E(BOND)=248.238    E(ANGL)=359.111    |
 | E(IMPR)=103.193    E(VDW )=16.820     E(CDIH)=51.429     E(NOE )=16.367     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1601.296        E(kin)=832.192       temperature=1037.864   |
 | Etotal =769.104    grad(E)=64.528     E(BOND)=262.186    E(ANGL)=359.584    |
 | E(IMPR)=77.989     E(VDW )=17.575     E(CDIH)=31.486     E(NOE )=20.283     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1593.279        E(kin)=794.267       temperature=990.566    |
 | Etotal =799.012    grad(E)=64.584     E(BOND)=236.317    E(ANGL)=395.450    |
 | E(IMPR)=98.760     E(VDW )=18.809     E(CDIH)=31.587     E(NOE )=18.089     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1599.331        E(kin)=806.850       temperature=1006.259   |
 | Etotal =792.481    grad(E)=64.398     E(BOND)=259.527    E(ANGL)=384.270    |
 | E(IMPR)=73.513     E(VDW )=19.267     E(CDIH)=33.163     E(NOE )=22.741     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1609.621        E(kin)=800.748       temperature=998.649    |
 | Etotal =808.873    grad(E)=63.638     E(BOND)=277.878    E(ANGL)=361.944    |
 | E(IMPR)=83.160     E(VDW )=18.428     E(CDIH)=44.178     E(NOE )=23.284     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1600.023        E(kin)=770.300       temperature=960.676    |
 | Etotal =829.722    grad(E)=63.975     E(BOND)=293.077    E(ANGL)=390.894    |
 | E(IMPR)=73.562     E(VDW )=16.530     E(CDIH)=36.717     E(NOE )=18.942     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1591.457        E(kin)=816.936       temperature=1018.838   |
 | Etotal =774.521    grad(E)=62.017     E(BOND)=270.431    E(ANGL)=365.805    |
 | E(IMPR)=74.307     E(VDW )=15.165     E(CDIH)=33.203     E(NOE )=15.610     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1575.767        E(kin)=782.346       temperature=975.699    |
 | Etotal =793.420    grad(E)=63.267     E(BOND)=254.691    E(ANGL)=397.951    |
 | E(IMPR)=62.315     E(VDW )=15.356     E(CDIH)=33.435     E(NOE )=29.673     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1572.765        E(kin)=807.722       temperature=1007.346   |
 | Etotal =765.043    grad(E)=62.644     E(BOND)=256.583    E(ANGL)=345.181    |
 | E(IMPR)=88.096     E(VDW )=14.927     E(CDIH)=30.305     E(NOE )=29.951     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1568.992        E(kin)=764.874       temperature=953.908    |
 | Etotal =804.119    grad(E)=63.870     E(BOND)=251.297    E(ANGL)=392.741    |
 | E(IMPR)=74.220     E(VDW )=14.321     E(CDIH)=32.174     E(NOE )=39.367     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1599.377        E(kin)=822.079       temperature=1025.251   |
 | Etotal =777.298    grad(E)=61.119     E(BOND)=240.132    E(ANGL)=375.417    |
 | E(IMPR)=71.468     E(VDW )=15.807     E(CDIH)=32.668     E(NOE )=41.806     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1617.596        E(kin)=807.911       temperature=1007.582   |
 | Etotal =809.685    grad(E)=65.008     E(BOND)=257.278    E(ANGL)=382.788    |
 | E(IMPR)=82.890     E(VDW )=14.782     E(CDIH)=29.296     E(NOE )=42.651     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1586.789        E(kin)=859.023       temperature=1071.326   |
 | Etotal =727.766    grad(E)=58.973     E(BOND)=225.176    E(ANGL)=345.588    |
 | E(IMPR)=93.759     E(VDW )=16.849     E(CDIH)=30.339     E(NOE )=16.055     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1595.510        E(kin)=808.737       temperature=1008.611   |
 | Etotal =786.774    grad(E)=64.462     E(BOND)=257.464    E(ANGL)=352.857    |
 | E(IMPR)=94.215     E(VDW )=19.478     E(CDIH)=39.320     E(NOE )=23.440     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1601.496        E(kin)=805.812       temperature=1004.964   |
 | Etotal =795.684    grad(E)=62.364     E(BOND)=229.413    E(ANGL)=385.133    |
 | E(IMPR)=89.872     E(VDW )=22.370     E(CDIH)=46.412     E(NOE )=22.484     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1614.668        E(kin)=782.561       temperature=975.967    |
 | Etotal =832.107    grad(E)=65.483     E(BOND)=279.708    E(ANGL)=374.130    |
 | E(IMPR)=92.987     E(VDW )=22.550     E(CDIH)=45.354     E(NOE )=17.377     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1630.619        E(kin)=800.713       temperature=998.605    |
 | Etotal =829.906    grad(E)=65.435     E(BOND)=283.787    E(ANGL)=379.971    |
 | E(IMPR)=79.300     E(VDW )=21.097     E(CDIH)=44.619     E(NOE )=21.131     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1602.554        E(kin)=807.031       temperature=1006.484   |
 | Etotal =795.523    grad(E)=59.376     E(BOND)=225.397    E(ANGL)=388.605    |
 | E(IMPR)=96.665     E(VDW )=20.035     E(CDIH)=44.122     E(NOE )=20.700     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1597.483        E(kin)=782.287       temperature=975.625    |
 | Etotal =815.196    grad(E)=66.528     E(BOND)=256.966    E(ANGL)=393.625    |
 | E(IMPR)=79.412     E(VDW )=19.816     E(CDIH)=40.695     E(NOE )=24.682     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1562.733        E(kin)=795.805       temperature=992.485    |
 | Etotal =766.928    grad(E)=61.184     E(BOND)=254.173    E(ANGL)=361.655    |
 | E(IMPR)=76.840     E(VDW )=19.374     E(CDIH)=32.893     E(NOE )=21.992     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1579.414        E(kin)=827.023       temperature=1031.417   |
 | Etotal =752.391    grad(E)=63.636     E(BOND)=255.294    E(ANGL)=346.783    |
 | E(IMPR)=76.674     E(VDW )=18.805     E(CDIH)=33.359     E(NOE )=21.475     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1591.798        E(kin)=815.404       temperature=1016.927   |
 | Etotal =776.393    grad(E)=59.589     E(BOND)=225.358    E(ANGL)=374.540    |
 | E(IMPR)=80.481     E(VDW )=21.500     E(CDIH)=50.630     E(NOE )=23.885     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1598.740        E(kin)=785.273       temperature=979.349    |
 | Etotal =813.467    grad(E)=65.491     E(BOND)=262.470    E(ANGL)=397.611    |
 | E(IMPR)=78.711     E(VDW )=23.873     E(CDIH)=33.195     E(NOE )=17.606     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1582.637        E(kin)=800.598       temperature=998.462    |
 | Etotal =782.039    grad(E)=64.194     E(BOND)=267.504    E(ANGL)=368.627    |
 | E(IMPR)=66.119     E(VDW )=22.407     E(CDIH)=45.062     E(NOE )=12.321     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1602.822        E(kin)=787.699       temperature=982.375    |
 | Etotal =815.122    grad(E)=65.260     E(BOND)=267.087    E(ANGL)=375.317    |
 | E(IMPR)=84.790     E(VDW )=24.469     E(CDIH)=43.061     E(NOE )=20.398     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1593.020        E(kin)=789.047       temperature=984.055    |
 | Etotal =803.974    grad(E)=64.609     E(BOND)=259.463    E(ANGL)=365.368    |
 | E(IMPR)=77.171     E(VDW )=27.322     E(CDIH)=40.729     E(NOE )=33.922     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1598.484        E(kin)=818.567       temperature=1020.872   |
 | Etotal =779.917    grad(E)=63.415     E(BOND)=259.519    E(ANGL)=356.759    |
 | E(IMPR)=78.645     E(VDW )=26.883     E(CDIH)=39.307     E(NOE )=18.805     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1628.588        E(kin)=795.895       temperature=992.596    |
 | Etotal =832.693    grad(E)=67.166     E(BOND)=291.895    E(ANGL)=346.003    |
 | E(IMPR)=98.007     E(VDW )=25.672     E(CDIH)=31.708     E(NOE )=39.409     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1597.174        E(kin)=830.376       temperature=1035.599   |
 | Etotal =766.798    grad(E)=63.416     E(BOND)=275.313    E(ANGL)=341.344    |
 | E(IMPR)=67.532     E(VDW )=26.058     E(CDIH)=35.399     E(NOE )=21.153     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1622.209        E(kin)=766.104       temperature=955.442    |
 | Etotal =856.105    grad(E)=64.882     E(BOND)=250.933    E(ANGL)=427.906    |
 | E(IMPR)=93.248     E(VDW )=26.521     E(CDIH)=36.639     E(NOE )=20.858     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1635.074        E(kin)=741.384       temperature=924.614    |
 | Etotal =893.690    grad(E)=68.801     E(BOND)=285.444    E(ANGL)=441.718    |
 | E(IMPR)=77.447     E(VDW )=27.518     E(CDIH)=38.001     E(NOE )=23.563     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1598.359        E(kin)=792.046       temperature=987.796    |
 | Etotal =806.313    grad(E)=63.631     E(BOND)=245.189    E(ANGL)=391.481    |
 | E(IMPR)=88.167     E(VDW )=25.443     E(CDIH)=34.815     E(NOE )=21.218     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1593.981        E(kin)=795.787       temperature=992.462    |
 | Etotal =798.193    grad(E)=62.724     E(BOND)=236.750    E(ANGL)=406.597    |
 | E(IMPR)=85.534     E(VDW )=24.606     E(CDIH)=22.689     E(NOE )=22.016     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1612.412        E(kin)=830.463       temperature=1035.707   |
 | Etotal =781.949    grad(E)=67.831     E(BOND)=291.155    E(ANGL)=356.992    |
 | E(IMPR)=66.193     E(VDW )=23.045     E(CDIH)=29.726     E(NOE )=14.838     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1602.527        E(kin)=822.451       temperature=1025.715   |
 | Etotal =780.076    grad(E)=63.141     E(BOND)=251.125    E(ANGL)=362.921    |
 | E(IMPR)=79.724     E(VDW )=23.150     E(CDIH)=46.062     E(NOE )=17.095     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1610.405        E(kin)=815.733       temperature=1017.338   |
 | Etotal =794.672    grad(E)=62.980     E(BOND)=238.045    E(ANGL)=377.326    |
 | E(IMPR)=95.917     E(VDW )=25.121     E(CDIH)=39.790     E(NOE )=18.474     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1600.997        E(kin)=840.597       temperature=1048.347   |
 | Etotal =760.400    grad(E)=65.819     E(BOND)=247.512    E(ANGL)=353.919    |
 | E(IMPR)=77.641     E(VDW )=24.122     E(CDIH)=34.581     E(NOE )=22.624     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1607.317        E(kin)=829.682       temperature=1034.733   |
 | Etotal =777.635    grad(E)=64.851     E(BOND)=241.263    E(ANGL)=384.819    |
 | E(IMPR)=79.937     E(VDW )=22.440     E(CDIH)=33.483     E(NOE )=15.693     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1590.843        E(kin)=748.439       temperature=933.412    |
 | Etotal =842.404    grad(E)=67.495     E(BOND)=276.290    E(ANGL)=398.811    |
 | E(IMPR)=70.108     E(VDW )=22.177     E(CDIH)=39.912     E(NOE )=35.107     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1596.779        E(kin)=783.109       temperature=976.650    |
 | Etotal =813.670    grad(E)=67.988     E(BOND)=272.916    E(ANGL)=390.041    |
 | E(IMPR)=79.378     E(VDW )=23.753     E(CDIH)=37.630     E(NOE )=9.952      |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1580.499        E(kin)=825.744       temperature=1029.822   |
 | Etotal =754.755    grad(E)=64.076     E(BOND)=280.767    E(ANGL)=325.751    |
 | E(IMPR)=69.574     E(VDW )=24.932     E(CDIH)=35.191     E(NOE )=18.541     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1605.901        E(kin)=783.371       temperature=976.978    |
 | Etotal =822.530    grad(E)=68.354     E(BOND)=263.415    E(ANGL)=397.813    |
 | E(IMPR)=79.764     E(VDW )=25.833     E(CDIH)=39.419     E(NOE )=16.285     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1609.339        E(kin)=832.973       temperature=1038.838   |
 | Etotal =776.365    grad(E)=66.371     E(BOND)=300.941    E(ANGL)=325.859    |
 | E(IMPR)=77.509     E(VDW )=25.247     E(CDIH)=27.828     E(NOE )=18.982     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1612.576        E(kin)=816.006       temperature=1017.677   |
 | Etotal =796.571    grad(E)=68.667     E(BOND)=296.527    E(ANGL)=347.628    |
 | E(IMPR)=82.182     E(VDW )=22.983     E(CDIH)=30.663     E(NOE )=16.588     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1597.299        E(kin)=834.252       temperature=1040.433   |
 | Etotal =763.047    grad(E)=64.967     E(BOND)=250.875    E(ANGL)=349.644    |
 | E(IMPR)=76.485     E(VDW )=23.205     E(CDIH)=32.921     E(NOE )=29.917     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1602.027        E(kin)=841.173       temperature=1049.065   |
 | Etotal =760.854    grad(E)=64.791     E(BOND)=246.787    E(ANGL)=356.641    |
 | E(IMPR)=91.817     E(VDW )=22.091     E(CDIH)=27.937     E(NOE )=15.582     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1589.871        E(kin)=747.492       temperature=932.231    |
 | Etotal =842.379    grad(E)=70.043     E(BOND)=277.601    E(ANGL)=412.968    |
 | E(IMPR)=94.416     E(VDW )=24.176     E(CDIH)=24.386     E(NOE )=8.833      |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1593.127        E(kin)=815.783       temperature=1017.399   |
 | Etotal =777.344    grad(E)=65.348     E(BOND)=248.122    E(ANGL)=373.066    |
 | E(IMPR)=75.037     E(VDW )=26.926     E(CDIH)=33.340     E(NOE )=20.853     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1600.733        E(kin)=799.214       temperature=996.735    |
 | Etotal =801.519    grad(E)=70.019     E(BOND)=291.536    E(ANGL)=347.666    |
 | E(IMPR)=74.633     E(VDW )=28.516     E(CDIH)=36.359     E(NOE )=22.809     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1607.165        E(kin)=800.464       temperature=998.295    |
 | Etotal =806.701    grad(E)=68.317     E(BOND)=276.543    E(ANGL)=381.895    |
 | E(IMPR)=76.085     E(VDW )=29.256     E(CDIH)=28.661     E(NOE )=14.262     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1597.408        E(kin)=785.629       temperature=979.793    |
 | Etotal =811.779    grad(E)=69.427     E(BOND)=297.000    E(ANGL)=346.397    |
 | E(IMPR)=80.160     E(VDW )=28.057     E(CDIH)=45.322     E(NOE )=14.844     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1597.571        E(kin)=827.542       temperature=1032.065   |
 | Etotal =770.029    grad(E)=67.913     E(BOND)=295.039    E(ANGL)=323.773    |
 | E(IMPR)=61.701     E(VDW )=28.605     E(CDIH)=37.626     E(NOE )=23.286     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1597.140        E(kin)=818.023       temperature=1020.193   |
 | Etotal =779.118    grad(E)=69.429     E(BOND)=276.751    E(ANGL)=350.079    |
 | E(IMPR)=70.454     E(VDW )=29.143     E(CDIH)=38.151     E(NOE )=14.540     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1590.206        E(kin)=780.111       temperature=972.911    |
 | Etotal =810.095    grad(E)=69.028     E(BOND)=285.083    E(ANGL)=382.045    |
 | E(IMPR)=53.490     E(VDW )=30.796     E(CDIH)=42.890     E(NOE )=15.790     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1588.573        E(kin)=775.166       temperature=966.744    |
 | Etotal =813.407    grad(E)=69.766     E(BOND)=270.073    E(ANGL)=390.354    |
 | E(IMPR)=80.651     E(VDW )=29.521     E(CDIH)=33.412     E(NOE )=9.396      |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1578.841        E(kin)=805.662       temperature=1004.777   |
 | Etotal =773.179    grad(E)=67.681     E(BOND)=286.894    E(ANGL)=360.145    |
 | E(IMPR)=60.463     E(VDW )=24.741     E(CDIH)=32.602     E(NOE )=8.334      |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1588.955        E(kin)=773.079       temperature=964.142    |
 | Etotal =815.876    grad(E)=69.883     E(BOND)=286.162    E(ANGL)=387.573    |
 | E(IMPR)=85.978     E(VDW )=20.578     E(CDIH)=27.488     E(NOE )=8.097      |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1548.349        E(kin)=831.426       temperature=1036.908   |
 | Etotal =716.923    grad(E)=63.395     E(BOND)=250.357    E(ANGL)=317.272    |
 | E(IMPR)=81.807     E(VDW )=16.740     E(CDIH)=28.119     E(NOE )=22.629     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1561.153        E(kin)=844.697       temperature=1053.459   |
 | Etotal =716.457    grad(E)=62.631     E(BOND)=244.997    E(ANGL)=328.007    |
 | E(IMPR)=82.101     E(VDW )=15.067     E(CDIH)=25.284     E(NOE )=21.000     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1570.048        E(kin)=832.017       temperature=1037.646   |
 | Etotal =738.031    grad(E)=66.527     E(BOND)=247.258    E(ANGL)=368.639    |
 | E(IMPR)=65.982     E(VDW )=16.085     E(CDIH)=23.801     E(NOE )=16.266     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1596.796        E(kin)=790.654       temperature=986.060    |
 | Etotal =806.142    grad(E)=65.676     E(BOND)=236.941    E(ANGL)=413.474    |
 | E(IMPR)=100.494    E(VDW )=17.636     E(CDIH)=26.305     E(NOE )=11.292     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1625.517        E(kin)=788.591       temperature=983.487    |
 | Etotal =836.926    grad(E)=67.651     E(BOND)=262.168    E(ANGL)=421.980    |
 | E(IMPR)=66.729     E(VDW )=17.454     E(CDIH)=31.249     E(NOE )=37.345     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1589.426        E(kin)=818.128       temperature=1020.324   |
 | Etotal =771.298    grad(E)=66.809     E(BOND)=284.840    E(ANGL)=348.380    |
 | E(IMPR)=71.289     E(VDW )=17.478     E(CDIH)=28.048     E(NOE )=21.263     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1557.957        E(kin)=794.337       temperature=990.654    |
 | Etotal =763.619    grad(E)=67.638     E(BOND)=267.894    E(ANGL)=367.698    |
 | E(IMPR)=60.770     E(VDW )=16.571     E(CDIH)=23.179     E(NOE )=27.506     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1548.186        E(kin)=799.361       temperature=996.919    |
 | Etotal =748.825    grad(E)=67.255     E(BOND)=261.297    E(ANGL)=345.547    |
 | E(IMPR)=78.135     E(VDW )=16.640     E(CDIH)=25.130     E(NOE )=22.076     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1573.119        E(kin)=799.791       temperature=997.455    |
 | Etotal =773.329    grad(E)=63.980     E(BOND)=270.012    E(ANGL)=367.348    |
 | E(IMPR)=81.198     E(VDW )=17.827     E(CDIH)=26.138     E(NOE )=10.806     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1601.600        E(kin)=798.143       temperature=995.400    |
 | Etotal =803.457    grad(E)=65.932     E(BOND)=278.830    E(ANGL)=382.243    |
 | E(IMPR)=80.410     E(VDW )=20.547     E(CDIH)=27.473     E(NOE )=13.954     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1597.905        E(kin)=835.492       temperature=1041.979   |
 | Etotal =762.413    grad(E)=68.020     E(BOND)=271.165    E(ANGL)=336.183    |
 | E(IMPR)=86.790     E(VDW )=21.504     E(CDIH)=36.807     E(NOE )=9.964      |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1567.798        E(kin)=780.597       temperature=973.517    |
 | Etotal =787.201    grad(E)=66.267     E(BOND)=273.812    E(ANGL)=364.547    |
 | E(IMPR)=81.499     E(VDW )=21.603     E(CDIH)=33.289     E(NOE )=12.451     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1586.365        E(kin)=842.926       temperature=1051.250   |
 | Etotal =743.439    grad(E)=61.796     E(BOND)=256.462    E(ANGL)=329.249    |
 | E(IMPR)=84.084     E(VDW )=19.837     E(CDIH)=34.576     E(NOE )=19.231     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1578.404        E(kin)=780.951       temperature=973.959    |
 | Etotal =797.453    grad(E)=65.799     E(BOND)=252.165    E(ANGL)=384.019    |
 | E(IMPR)=89.987     E(VDW )=17.862     E(CDIH)=32.500     E(NOE )=20.920     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1581.651        E(kin)=810.073       temperature=1010.278   |
 | Etotal =771.578    grad(E)=67.838     E(BOND)=286.149    E(ANGL)=342.506    |
 | E(IMPR)=73.088     E(VDW )=17.921     E(CDIH)=37.893     E(NOE )=14.020     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1612.998        E(kin)=788.410       temperature=983.262    |
 | Etotal =824.587    grad(E)=66.294     E(BOND)=282.905    E(ANGL)=372.828    |
 | E(IMPR)=97.618     E(VDW )=17.995     E(CDIH)=43.512     E(NOE )=9.729      |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1614.943        E(kin)=802.517       temperature=1000.855   |
 | Etotal =812.426    grad(E)=65.042     E(BOND)=268.086    E(ANGL)=382.766    |
 | E(IMPR)=98.689     E(VDW )=17.467     E(CDIH)=31.350     E(NOE )=14.068     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1605.365        E(kin)=790.035       temperature=985.288    |
 | Etotal =815.330    grad(E)=66.876     E(BOND)=279.970    E(ANGL)=367.688    |
 | E(IMPR)=100.185    E(VDW )=15.919     E(CDIH)=26.335     E(NOE )=25.232     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1591.052        E(kin)=830.002       temperature=1035.133   |
 | Etotal =761.049    grad(E)=62.453     E(BOND)=249.334    E(ANGL)=364.476    |
 | E(IMPR)=88.702     E(VDW )=15.093     E(CDIH)=30.249     E(NOE )=13.195     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1570.611        E(kin)=825.018       temperature=1028.917   |
 | Etotal =745.593    grad(E)=63.267     E(BOND)=261.652    E(ANGL)=331.329    |
 | E(IMPR)=88.001     E(VDW )=15.572     E(CDIH)=28.233     E(NOE )=20.805     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1585.821        E(kin)=829.086       temperature=1033.990   |
 | Etotal =756.735    grad(E)=64.394     E(BOND)=278.646    E(ANGL)=343.423    |
 | E(IMPR)=71.455     E(VDW )=16.226     E(CDIH)=33.341     E(NOE )=13.645     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1584.438        E(kin)=777.954       temperature=970.221    |
 | Etotal =806.484    grad(E)=66.382     E(BOND)=260.819    E(ANGL)=376.463    |
 | E(IMPR)=99.120     E(VDW )=17.036     E(CDIH)=33.917     E(NOE )=19.128     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1595.200        E(kin)=804.346       temperature=1003.136   |
 | Etotal =790.854    grad(E)=66.511     E(BOND)=290.842    E(ANGL)=358.736    |
 | E(IMPR)=83.881     E(VDW )=17.899     E(CDIH)=28.284     E(NOE )=11.212     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1589.871        E(kin)=813.811       temperature=1014.940   |
 | Etotal =776.060    grad(E)=65.542     E(BOND)=262.486    E(ANGL)=372.648    |
 | E(IMPR)=81.349     E(VDW )=19.314     E(CDIH)=23.994     E(NOE )=16.270     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1596.481        E(kin)=814.031       temperature=1015.215   |
 | Etotal =782.450    grad(E)=64.256     E(BOND)=250.545    E(ANGL)=367.725    |
 | E(IMPR)=100.589    E(VDW )=20.083     E(CDIH)=22.870     E(NOE )=20.638     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1607.462        E(kin)=830.989       temperature=1036.363   |
 | Etotal =776.473    grad(E)=64.036     E(BOND)=259.415    E(ANGL)=363.584    |
 | E(IMPR)=82.037     E(VDW )=20.711     E(CDIH)=26.580     E(NOE )=24.146     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1601.916        E(kin)=803.699       temperature=1002.328   |
 | Etotal =798.218    grad(E)=65.826     E(BOND)=255.860    E(ANGL)=396.794    |
 | E(IMPR)=91.861     E(VDW )=19.348     E(CDIH)=22.923     E(NOE )=11.432     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1572.929        E(kin)=775.201       temperature=966.787    |
 | Etotal =797.729    grad(E)=68.373     E(BOND)=268.827    E(ANGL)=388.727    |
 | E(IMPR)=75.870     E(VDW )=19.381     E(CDIH)=29.441     E(NOE )=15.481     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1572.111        E(kin)=805.399       temperature=1004.449   |
 | Etotal =766.712    grad(E)=64.572     E(BOND)=269.864    E(ANGL)=342.561    |
 | E(IMPR)=88.703     E(VDW )=19.677     E(CDIH)=27.910     E(NOE )=17.998     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1593.765        E(kin)=809.654       temperature=1009.756   |
 | Etotal =784.110    grad(E)=68.620     E(BOND)=287.250    E(ANGL)=360.535    |
 | E(IMPR)=75.710     E(VDW )=20.115     E(CDIH)=31.779     E(NOE )=8.721      |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1600.096        E(kin)=791.223       temperature=986.770    |
 | Etotal =808.873    grad(E)=65.504     E(BOND)=238.973    E(ANGL)=401.958    |
 | E(IMPR)=98.691     E(VDW )=20.127     E(CDIH)=28.109     E(NOE )=21.015     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1612.092        E(kin)=799.552       temperature=997.157    |
 | Etotal =812.541    grad(E)=66.093     E(BOND)=269.822    E(ANGL)=390.164    |
 | E(IMPR)=92.980     E(VDW )=20.182     E(CDIH)=28.131     E(NOE )=11.262     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1585.694        E(kin)=801.307       temperature=999.345    |
 | Etotal =784.388    grad(E)=66.519     E(BOND)=264.670    E(ANGL)=364.780    |
 | E(IMPR)=93.705     E(VDW )=19.841     E(CDIH)=24.259     E(NOE )=17.132     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1598.087        E(kin)=828.411       temperature=1033.149   |
 | Etotal =769.676    grad(E)=64.951     E(BOND)=266.806    E(ANGL)=343.274    |
 | E(IMPR)=91.595     E(VDW )=19.246     E(CDIH)=28.540     E(NOE )=20.214     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1585.673        E(kin)=796.178       temperature=992.949    |
 | Etotal =789.495    grad(E)=67.604     E(BOND)=260.666    E(ANGL)=381.364    |
 | E(IMPR)=95.411     E(VDW )=20.235     E(CDIH)=19.892     E(NOE )=11.928     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1567.514        E(kin)=752.543       temperature=938.529    |
 | Etotal =814.972    grad(E)=66.858     E(BOND)=276.911    E(ANGL)=399.345    |
 | E(IMPR)=87.059     E(VDW )=20.290     E(CDIH)=24.274     E(NOE )=7.093      |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1570.432        E(kin)=810.020       temperature=1010.212   |
 | Etotal =760.412    grad(E)=66.868     E(BOND)=280.918    E(ANGL)=337.796    |
 | E(IMPR)=87.737     E(VDW )=19.573     E(CDIH)=19.968     E(NOE )=14.419     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1578.761        E(kin)=821.590       temperature=1024.641   |
 | Etotal =757.172    grad(E)=63.868     E(BOND)=239.877    E(ANGL)=353.804    |
 | E(IMPR)=101.773    E(VDW )=18.525     E(CDIH)=28.448     E(NOE )=14.745     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1593.763        E(kin)=804.389       temperature=1003.190   |
 | Etotal =789.374    grad(E)=65.755     E(BOND)=265.046    E(ANGL)=367.646    |
 | E(IMPR)=88.548     E(VDW )=17.818     E(CDIH)=37.711     E(NOE )=12.603     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1607.935        E(kin)=808.842       temperature=1008.742   |
 | Etotal =799.094    grad(E)=67.696     E(BOND)=278.283    E(ANGL)=370.704    |
 | E(IMPR)=80.650     E(VDW )=17.222     E(CDIH)=40.597     E(NOE )=11.638     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1600.898        E(kin)=804.055       temperature=1002.773   |
 | Etotal =796.842    grad(E)=65.454     E(BOND)=277.399    E(ANGL)=364.207    |
 | E(IMPR)=87.564     E(VDW )=15.500     E(CDIH)=36.628     E(NOE )=15.544     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1603.705        E(kin)=765.485       temperature=954.671    |
 | Etotal =838.220    grad(E)=67.312     E(BOND)=283.528    E(ANGL)=390.721    |
 | E(IMPR)=89.826     E(VDW )=13.326     E(CDIH)=39.952     E(NOE )=20.867     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1599.318        E(kin)=807.537       temperature=1007.116   |
 | Etotal =791.781    grad(E)=65.678     E(BOND)=261.338    E(ANGL)=391.562    |
 | E(IMPR)=75.620     E(VDW )=15.361     E(CDIH)=27.042     E(NOE )=20.858     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1591.050        E(kin)=773.986       temperature=965.272    |
 | Etotal =817.064    grad(E)=67.444     E(BOND)=279.784    E(ANGL)=409.562    |
 | E(IMPR)=64.294     E(VDW )=15.179     E(CDIH)=30.343     E(NOE )=17.902     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2793.843        E(kin)=818.182       temperature=1020.391   |
 | Etotal =1975.662   grad(E)=154.704    E(BOND)=265.756    E(ANGL)=855.934    |
 | E(IMPR)=787.302    E(VDW )=15.062     E(CDIH)=26.745     E(NOE )=24.861     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1806.676        E(kin)=869.581       temperature=1084.493   |
 | Etotal =937.095    grad(E)=105.114    E(BOND)=290.640    E(ANGL)=428.953    |
 | E(IMPR)=141.219    E(VDW )=17.080     E(CDIH)=39.189     E(NOE )=20.015     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1736.151        E(kin)=790.697       temperature=986.114    |
 | Etotal =945.454    grad(E)=100.917    E(BOND)=315.122    E(ANGL)=403.832    |
 | E(IMPR)=148.761    E(VDW )=16.660     E(CDIH)=37.283     E(NOE )=23.797     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1736.654        E(kin)=781.151       temperature=974.209    |
 | Etotal =955.502    grad(E)=102.053    E(BOND)=299.424    E(ANGL)=415.764    |
 | E(IMPR)=175.514    E(VDW )=16.483     E(CDIH)=30.903     E(NOE )=17.413     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1718.070        E(kin)=762.313       temperature=950.715    |
 | Etotal =955.757    grad(E)=103.342    E(BOND)=317.704    E(ANGL)=401.432    |
 | E(IMPR)=163.943    E(VDW )=15.763     E(CDIH)=34.248     E(NOE )=22.668     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1728.419        E(kin)=775.441       temperature=967.087    |
 | Etotal =952.977    grad(E)=104.723    E(BOND)=311.386    E(ANGL)=374.640    |
 | E(IMPR)=207.796    E(VDW )=15.111     E(CDIH)=30.354     E(NOE )=13.690     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1696.508        E(kin)=767.641       temperature=957.359    |
 | Etotal =928.868    grad(E)=102.439    E(BOND)=311.689    E(ANGL)=421.252    |
 | E(IMPR)=136.843    E(VDW )=13.755     E(CDIH)=29.312     E(NOE )=16.016     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1703.270        E(kin)=814.948       temperature=1016.358   |
 | Etotal =888.322    grad(E)=96.978     E(BOND)=285.415    E(ANGL)=385.002    |
 | E(IMPR)=154.836    E(VDW )=14.179     E(CDIH)=31.977     E(NOE )=16.914     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1706.325        E(kin)=786.836       temperature=981.299    |
 | Etotal =919.488    grad(E)=101.086    E(BOND)=290.806    E(ANGL)=410.850    |
 | E(IMPR)=158.489    E(VDW )=14.611     E(CDIH)=33.833     E(NOE )=10.900     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1730.737        E(kin)=800.073       temperature=997.807    |
 | Etotal =930.664    grad(E)=102.141    E(BOND)=308.379    E(ANGL)=414.774    |
 | E(IMPR)=144.590    E(VDW )=14.336     E(CDIH)=32.983     E(NOE )=15.604     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1705.883        E(kin)=846.546       temperature=1055.765   |
 | Etotal =859.337    grad(E)=91.403     E(BOND)=294.747    E(ANGL)=370.117    |
 | E(IMPR)=126.667    E(VDW )=13.844     E(CDIH)=36.776     E(NOE )=17.186     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1711.878        E(kin)=771.333       temperature=961.964    |
 | Etotal =940.545    grad(E)=100.159    E(BOND)=302.789    E(ANGL)=417.413    |
 | E(IMPR)=138.400    E(VDW )=13.815     E(CDIH)=38.222     E(NOE )=29.906     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1725.865        E(kin)=804.008       temperature=1002.715   |
 | Etotal =921.857    grad(E)=101.291    E(BOND)=271.145    E(ANGL)=468.680    |
 | E(IMPR)=115.336    E(VDW )=15.086     E(CDIH)=30.894     E(NOE )=20.716     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1706.201        E(kin)=774.035       temperature=965.334    |
 | Etotal =932.166    grad(E)=99.168     E(BOND)=308.187    E(ANGL)=408.333    |
 | E(IMPR)=148.934    E(VDW )=14.996     E(CDIH)=30.833     E(NOE )=20.883     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1721.588        E(kin)=837.151       temperature=1044.049   |
 | Etotal =884.436    grad(E)=101.013    E(BOND)=296.928    E(ANGL)=389.735    |
 | E(IMPR)=125.534    E(VDW )=15.180     E(CDIH)=32.482     E(NOE )=24.576     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1703.384        E(kin)=808.157       temperature=1007.889   |
 | Etotal =895.227    grad(E)=97.409     E(BOND)=277.317    E(ANGL)=427.634    |
 | E(IMPR)=126.546    E(VDW )=15.565     E(CDIH)=26.010     E(NOE )=22.155     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1705.806        E(kin)=779.011       temperature=971.539    |
 | Etotal =926.796    grad(E)=99.223     E(BOND)=296.723    E(ANGL)=438.597    |
 | E(IMPR)=133.472    E(VDW )=14.659     E(CDIH)=24.756     E(NOE )=18.589     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1714.529        E(kin)=836.972       temperature=1043.825   |
 | Etotal =877.557    grad(E)=100.347    E(BOND)=296.066    E(ANGL)=404.188    |
 | E(IMPR)=109.545    E(VDW )=14.411     E(CDIH)=23.864     E(NOE )=29.483     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1691.485        E(kin)=840.042       temperature=1047.654   |
 | Etotal =851.444    grad(E)=94.068     E(BOND)=243.279    E(ANGL)=426.846    |
 | E(IMPR)=109.246    E(VDW )=14.089     E(CDIH)=34.590     E(NOE )=23.393     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1725.813        E(kin)=786.140       temperature=980.431    |
 | Etotal =939.672    grad(E)=103.046    E(BOND)=284.365    E(ANGL)=447.705    |
 | E(IMPR)=134.250    E(VDW )=14.601     E(CDIH)=41.457     E(NOE )=17.294     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1732.594        E(kin)=791.811       temperature=987.503    |
 | Etotal =940.783    grad(E)=105.322    E(BOND)=301.331    E(ANGL)=423.338    |
 | E(IMPR)=145.659    E(VDW )=14.280     E(CDIH)=33.403     E(NOE )=22.773     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1697.257        E(kin)=858.567       temperature=1070.757   |
 | Etotal =838.691    grad(E)=91.850     E(BOND)=244.443    E(ANGL)=431.155    |
 | E(IMPR)=111.981    E(VDW )=13.104     E(CDIH)=25.704     E(NOE )=12.303     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1667.498        E(kin)=843.984       temperature=1052.571   |
 | Etotal =823.514    grad(E)=92.204     E(BOND)=280.334    E(ANGL)=373.343    |
 | E(IMPR)=119.434    E(VDW )=12.221     E(CDIH)=25.223     E(NOE )=12.958     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1702.214        E(kin)=811.322       temperature=1011.836   |
 | Etotal =890.892    grad(E)=97.530     E(BOND)=319.548    E(ANGL)=390.339    |
 | E(IMPR)=126.332    E(VDW )=12.174     E(CDIH)=20.563     E(NOE )=21.936     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1698.880        E(kin)=790.259       temperature=985.567    |
 | Etotal =908.622    grad(E)=102.329    E(BOND)=323.280    E(ANGL)=406.478    |
 | E(IMPR)=119.584    E(VDW )=13.213     E(CDIH)=18.411     E(NOE )=27.656     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1702.028        E(kin)=838.664       temperature=1045.935   |
 | Etotal =863.364    grad(E)=98.462     E(BOND)=256.300    E(ANGL)=422.990    |
 | E(IMPR)=130.718    E(VDW )=12.929     E(CDIH)=18.622     E(NOE )=21.804     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1666.976        E(kin)=820.974       temperature=1023.874   |
 | Etotal =846.002    grad(E)=96.702     E(BOND)=285.899    E(ANGL)=400.601    |
 | E(IMPR)=100.901    E(VDW )=13.066     E(CDIH)=23.927     E(NOE )=21.608     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1707.788        E(kin)=789.889       temperature=985.106    |
 | Etotal =917.899    grad(E)=103.379    E(BOND)=321.010    E(ANGL)=404.685    |
 | E(IMPR)=127.306    E(VDW )=13.014     E(CDIH)=24.587     E(NOE )=27.297     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1692.073        E(kin)=783.045       temperature=976.570    |
 | Etotal =909.028    grad(E)=96.055     E(BOND)=322.094    E(ANGL)=409.073    |
 | E(IMPR)=116.856    E(VDW )=12.298     E(CDIH)=22.704     E(NOE )=26.003     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1713.569        E(kin)=812.591       temperature=1013.419   |
 | Etotal =900.978    grad(E)=99.491     E(BOND)=277.841    E(ANGL)=441.845    |
 | E(IMPR)=117.726    E(VDW )=13.297     E(CDIH)=26.379     E(NOE )=23.890     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1697.816        E(kin)=778.415       temperature=970.796    |
 | Etotal =919.401    grad(E)=100.540    E(BOND)=310.620    E(ANGL)=428.647    |
 | E(IMPR)=119.652    E(VDW )=12.200     E(CDIH)=25.728     E(NOE )=22.553     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1684.884        E(kin)=839.604       temperature=1047.108   |
 | Etotal =845.280    grad(E)=96.761     E(BOND)=282.070    E(ANGL)=423.830    |
 | E(IMPR)=73.265     E(VDW )=13.968     E(CDIH)=31.402     E(NOE )=20.744     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1709.785        E(kin)=792.603       temperature=988.491    |
 | Etotal =917.182    grad(E)=102.905    E(BOND)=308.009    E(ANGL)=436.481    |
 | E(IMPR)=104.338    E(VDW )=15.056     E(CDIH)=33.776     E(NOE )=19.522     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1734.876        E(kin)=826.038       temperature=1030.188   |
 | Etotal =908.839    grad(E)=105.029    E(BOND)=321.795    E(ANGL)=409.377    |
 | E(IMPR)=107.530    E(VDW )=15.672     E(CDIH)=32.900     E(NOE )=21.564     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1695.388        E(kin)=844.091       temperature=1052.704   |
 | Etotal =851.297    grad(E)=96.142     E(BOND)=270.800    E(ANGL)=414.773    |
 | E(IMPR)=113.727    E(VDW )=15.783     E(CDIH)=22.795     E(NOE )=13.420     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1706.631        E(kin)=786.299       temperature=980.628    |
 | Etotal =920.332    grad(E)=99.148     E(BOND)=298.814    E(ANGL)=410.482    |
 | E(IMPR)=140.038    E(VDW )=16.558     E(CDIH)=20.315     E(NOE )=34.125     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1701.033        E(kin)=790.475       temperature=985.837    |
 | Etotal =910.558    grad(E)=98.821     E(BOND)=306.913    E(ANGL)=413.324    |
 | E(IMPR)=126.776    E(VDW )=17.436     E(CDIH)=22.192     E(NOE )=23.916     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1709.864        E(kin)=830.986       temperature=1036.359   |
 | Etotal =878.878    grad(E)=98.826     E(BOND)=353.964    E(ANGL)=351.599    |
 | E(IMPR)=105.131    E(VDW )=17.306     E(CDIH)=25.200     E(NOE )=25.677     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1714.132        E(kin)=758.896       temperature=946.453    |
 | Etotal =955.236    grad(E)=103.606    E(BOND)=310.640    E(ANGL)=443.234    |
 | E(IMPR)=132.704    E(VDW )=18.187     E(CDIH)=31.082     E(NOE )=19.388     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1738.197        E(kin)=829.592       temperature=1034.621   |
 | Etotal =908.605    grad(E)=101.333    E(BOND)=288.303    E(ANGL)=427.315    |
 | E(IMPR)=117.923    E(VDW )=17.175     E(CDIH)=36.179     E(NOE )=21.710     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1703.541        E(kin)=787.766       temperature=982.458    |
 | Etotal =915.776    grad(E)=99.522     E(BOND)=312.445    E(ANGL)=400.689    |
 | E(IMPR)=130.053    E(VDW )=17.329     E(CDIH)=30.959     E(NOE )=24.301     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1701.104        E(kin)=820.110       temperature=1022.796   |
 | Etotal =880.994    grad(E)=99.021     E(BOND)=318.869    E(ANGL)=382.845    |
 | E(IMPR)=109.164    E(VDW )=16.142     E(CDIH)=35.601     E(NOE )=18.373     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1713.243        E(kin)=781.340       temperature=974.444    |
 | Etotal =931.904    grad(E)=104.243    E(BOND)=349.250    E(ANGL)=422.139    |
 | E(IMPR)=106.445    E(VDW )=14.951     E(CDIH)=23.172     E(NOE )=15.947     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1726.175        E(kin)=790.146       temperature=985.426    |
 | Etotal =936.029    grad(E)=101.624    E(BOND)=336.211    E(ANGL)=435.549    |
 | E(IMPR)=101.522    E(VDW )=15.960     E(CDIH)=26.940     E(NOE )=19.848     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1699.484        E(kin)=834.393       temperature=1040.609   |
 | Etotal =865.091    grad(E)=98.275     E(BOND)=255.487    E(ANGL)=421.386    |
 | E(IMPR)=122.563    E(VDW )=15.762     E(CDIH)=26.845     E(NOE )=23.047     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1693.510        E(kin)=808.386       temperature=1008.174   |
 | Etotal =885.124    grad(E)=97.687     E(BOND)=277.723    E(ANGL)=408.510    |
 | E(IMPR)=134.073    E(VDW )=17.533     E(CDIH)=31.905     E(NOE )=15.380     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1725.809        E(kin)=800.769       temperature=998.675    |
 | Etotal =925.040    grad(E)=101.729    E(BOND)=300.266    E(ANGL)=448.452    |
 | E(IMPR)=104.936    E(VDW )=18.019     E(CDIH)=31.302     E(NOE )=22.064     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1717.512        E(kin)=836.298       temperature=1042.985   |
 | Etotal =881.214    grad(E)=98.372     E(BOND)=274.057    E(ANGL)=427.453    |
 | E(IMPR)=112.961    E(VDW )=19.456     E(CDIH)=24.273     E(NOE )=23.013     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1716.346        E(kin)=778.780       temperature=971.251    |
 | Etotal =937.566    grad(E)=100.801    E(BOND)=349.284    E(ANGL)=402.738    |
 | E(IMPR)=121.886    E(VDW )=21.813     E(CDIH)=28.369     E(NOE )=13.475     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1713.240        E(kin)=808.261       temperature=1008.018   |
 | Etotal =904.979    grad(E)=100.904    E(BOND)=307.884    E(ANGL)=450.264    |
 | E(IMPR)=86.275     E(VDW )=21.788     E(CDIH)=23.578     E(NOE )=15.189     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1730.559        E(kin)=779.600       temperature=972.274    |
 | Etotal =950.959    grad(E)=104.075    E(BOND)=265.227    E(ANGL)=496.961    |
 | E(IMPR)=123.718    E(VDW )=23.189     E(CDIH)=22.342     E(NOE )=19.522     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1706.002        E(kin)=797.116       temperature=994.119    |
 | Etotal =908.886    grad(E)=99.380     E(BOND)=294.548    E(ANGL)=420.171    |
 | E(IMPR)=124.691    E(VDW )=25.024     E(CDIH)=29.696     E(NOE )=14.755     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1729.064        E(kin)=812.466       temperature=1013.262   |
 | Etotal =916.598    grad(E)=100.814    E(BOND)=300.955    E(ANGL)=413.452    |
 | E(IMPR)=123.694    E(VDW )=25.324     E(CDIH)=31.295     E(NOE )=21.878     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1735.247        E(kin)=772.406       temperature=963.302    |
 | Etotal =962.841    grad(E)=102.554    E(BOND)=320.931    E(ANGL)=409.590    |
 | E(IMPR)=156.702    E(VDW )=25.436     E(CDIH)=30.639     E(NOE )=19.543     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1702.093        E(kin)=822.361       temperature=1025.604   |
 | Etotal =879.732    grad(E)=93.253     E(BOND)=306.093    E(ANGL)=390.150    |
 | E(IMPR)=116.145    E(VDW )=23.474     E(CDIH)=27.828     E(NOE )=16.043     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1708.165        E(kin)=777.623       temperature=969.809    |
 | Etotal =930.542    grad(E)=97.692     E(BOND)=295.882    E(ANGL)=450.077    |
 | E(IMPR)=121.528    E(VDW )=20.237     E(CDIH)=24.107     E(NOE )=18.711     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1709.167        E(kin)=821.358       temperature=1024.352   |
 | Etotal =887.809    grad(E)=97.761     E(BOND)=311.807    E(ANGL)=399.962    |
 | E(IMPR)=112.799    E(VDW )=19.929     E(CDIH)=26.495     E(NOE )=16.817     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1696.867        E(kin)=803.080       temperature=1001.557   |
 | Etotal =893.788    grad(E)=97.319     E(BOND)=277.566    E(ANGL)=447.123    |
 | E(IMPR)=109.665    E(VDW )=17.455     E(CDIH)=23.087     E(NOE )=18.891     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1692.583        E(kin)=796.347       temperature=993.160    |
 | Etotal =896.236    grad(E)=98.342     E(BOND)=302.242    E(ANGL)=425.126    |
 | E(IMPR)=107.090    E(VDW )=15.857     E(CDIH)=28.771     E(NOE )=17.152     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1700.675        E(kin)=775.071       temperature=966.625    |
 | Etotal =925.604    grad(E)=102.122    E(BOND)=241.140    E(ANGL)=455.435    |
 | E(IMPR)=162.352    E(VDW )=13.721     E(CDIH)=30.436     E(NOE )=22.520     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1710.089        E(kin)=787.378       temperature=981.974    |
 | Etotal =922.711    grad(E)=103.308    E(BOND)=311.486    E(ANGL)=402.569    |
 | E(IMPR)=142.524    E(VDW )=12.794     E(CDIH)=32.900     E(NOE )=20.438     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1703.360        E(kin)=788.877       temperature=983.844    |
 | Etotal =914.483    grad(E)=97.717     E(BOND)=289.326    E(ANGL)=442.491    |
 | E(IMPR)=124.231    E(VDW )=12.656     E(CDIH)=29.395     E(NOE )=16.384     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1693.755        E(kin)=804.202       temperature=1002.956   |
 | Etotal =889.553    grad(E)=95.411     E(BOND)=277.937    E(ANGL)=403.613    |
 | E(IMPR)=142.479    E(VDW )=13.503     E(CDIH)=31.212     E(NOE )=20.810     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1691.051        E(kin)=801.293       temperature=999.329    |
 | Etotal =889.758    grad(E)=96.607     E(BOND)=289.863    E(ANGL)=416.640    |
 | E(IMPR)=120.172    E(VDW )=13.945     E(CDIH)=31.707     E(NOE )=17.430     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1694.571        E(kin)=807.635       temperature=1007.237   |
 | Etotal =886.936    grad(E)=97.575     E(BOND)=308.858    E(ANGL)=384.593    |
 | E(IMPR)=126.920    E(VDW )=13.498     E(CDIH)=28.299     E(NOE )=24.769     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1681.547        E(kin)=804.950       temperature=1003.889   |
 | Etotal =876.597    grad(E)=96.868     E(BOND)=318.999    E(ANGL)=393.420    |
 | E(IMPR)=108.735    E(VDW )=13.290     E(CDIH)=26.497     E(NOE )=15.656     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1691.263        E(kin)=801.451       temperature=999.525    |
 | Etotal =889.813    grad(E)=98.767     E(BOND)=303.954    E(ANGL)=423.145    |
 | E(IMPR)=103.244    E(VDW )=13.264     E(CDIH)=27.961     E(NOE )=18.244     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1695.832        E(kin)=845.016       temperature=1053.857   |
 | Etotal =850.817    grad(E)=94.136     E(BOND)=294.651    E(ANGL)=398.666    |
 | E(IMPR)=99.834     E(VDW )=13.924     E(CDIH)=23.530     E(NOE )=20.212     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1689.394        E(kin)=788.676       temperature=983.593    |
 | Etotal =900.718    grad(E)=96.019     E(BOND)=301.061    E(ANGL)=444.280    |
 | E(IMPR)=95.623     E(VDW )=14.543     E(CDIH)=22.568     E(NOE )=22.644     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1688.182        E(kin)=802.581       temperature=1000.935   |
 | Etotal =885.601    grad(E)=97.789     E(BOND)=283.520    E(ANGL)=435.565    |
 | E(IMPR)=109.339    E(VDW )=15.749     E(CDIH)=22.797     E(NOE )=18.632     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1694.853        E(kin)=838.200       temperature=1045.357   |
 | Etotal =856.652    grad(E)=97.617     E(BOND)=279.587    E(ANGL)=409.939    |
 | E(IMPR)=103.363    E(VDW )=16.323     E(CDIH)=30.062     E(NOE )=17.380     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1700.387        E(kin)=812.315       temperature=1013.075   |
 | Etotal =888.072    grad(E)=96.428     E(BOND)=297.528    E(ANGL)=424.601    |
 | E(IMPR)=94.956     E(VDW )=16.481     E(CDIH)=32.533     E(NOE )=21.973     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1704.898        E(kin)=816.926       temperature=1018.825   |
 | Etotal =887.972    grad(E)=97.078     E(BOND)=282.616    E(ANGL)=441.022    |
 | E(IMPR)=93.529     E(VDW )=17.661     E(CDIH)=30.583     E(NOE )=22.561     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1707.038        E(kin)=816.919       temperature=1018.816   |
 | Etotal =890.120    grad(E)=97.920     E(BOND)=280.278    E(ANGL)=402.453    |
 | E(IMPR)=132.485    E(VDW )=18.510     E(CDIH)=39.575     E(NOE )=16.819     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1723.311        E(kin)=768.354       temperature=958.248    |
 | Etotal =954.957    grad(E)=102.923    E(BOND)=319.943    E(ANGL)=448.949    |
 | E(IMPR)=112.098    E(VDW )=19.585     E(CDIH)=36.093     E(NOE )=18.291     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1726.916        E(kin)=767.329       temperature=956.970    |
 | Etotal =959.587    grad(E)=102.846    E(BOND)=306.082    E(ANGL)=453.006    |
 | E(IMPR)=131.717    E(VDW )=20.339     E(CDIH)=33.075     E(NOE )=15.367     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1713.667        E(kin)=860.718       temperature=1073.440   |
 | Etotal =852.949    grad(E)=98.544     E(BOND)=256.832    E(ANGL)=411.917    |
 | E(IMPR)=112.223    E(VDW )=20.376     E(CDIH)=31.327     E(NOE )=20.273     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1705.123        E(kin)=820.438       temperature=1023.205   |
 | Etotal =884.685    grad(E)=97.779     E(BOND)=287.114    E(ANGL)=419.779    |
 | E(IMPR)=107.228    E(VDW )=20.968     E(CDIH)=33.628     E(NOE )=15.967     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1716.296        E(kin)=804.169       temperature=1002.915   |
 | Etotal =912.127    grad(E)=98.901     E(BOND)=272.672    E(ANGL)=436.768    |
 | E(IMPR)=127.645    E(VDW )=20.341     E(CDIH)=34.220     E(NOE )=20.481     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1696.797        E(kin)=809.702       temperature=1009.815   |
 | Etotal =887.095    grad(E)=98.497     E(BOND)=304.251    E(ANGL)=404.243    |
 | E(IMPR)=111.070    E(VDW )=20.046     E(CDIH)=25.599     E(NOE )=21.886     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1729.414        E(kin)=755.618       temperature=942.365    |
 | Etotal =973.795    grad(E)=107.736    E(BOND)=312.986    E(ANGL)=443.176    |
 | E(IMPR)=146.297    E(VDW )=19.982     E(CDIH)=24.256     E(NOE )=27.098     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1715.558        E(kin)=790.771       temperature=986.205    |
 | Etotal =924.787    grad(E)=101.596    E(BOND)=291.900    E(ANGL)=455.058    |
 | E(IMPR)=112.210    E(VDW )=20.169     E(CDIH)=30.080     E(NOE )=15.370     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1705.725        E(kin)=805.691       temperature=1004.813   |
 | Etotal =900.034    grad(E)=97.966     E(BOND)=313.365    E(ANGL)=399.115    |
 | E(IMPR)=127.703    E(VDW )=18.063     E(CDIH)=30.418     E(NOE )=11.370     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1722.731        E(kin)=760.675       temperature=948.671    |
 | Etotal =962.056    grad(E)=103.723    E(BOND)=305.790    E(ANGL)=477.084    |
 | E(IMPR)=111.574    E(VDW )=16.748     E(CDIH)=32.458     E(NOE )=18.402     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1715.969        E(kin)=776.759       temperature=968.731    |
 | Etotal =939.209    grad(E)=100.948    E(BOND)=319.919    E(ANGL)=437.410    |
 | E(IMPR)=115.080    E(VDW )=16.604     E(CDIH)=28.067     E(NOE )=22.130     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1712.997        E(kin)=825.218       temperature=1029.166   |
 | Etotal =887.779    grad(E)=99.966     E(BOND)=248.261    E(ANGL)=453.195    |
 | E(IMPR)=117.140    E(VDW )=17.275     E(CDIH)=26.675     E(NOE )=25.234     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1687.680        E(kin)=742.456       temperature=925.950    |
 | Etotal =945.224    grad(E)=101.045    E(BOND)=322.201    E(ANGL)=450.437    |
 | E(IMPR)=116.659    E(VDW )=17.109     E(CDIH)=29.026     E(NOE )=9.790      |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1691.611        E(kin)=787.115       temperature=981.646    |
 | Etotal =904.496    grad(E)=96.486     E(BOND)=278.206    E(ANGL)=439.188    |
 | E(IMPR)=124.534    E(VDW )=18.337     E(CDIH)=22.484     E(NOE )=21.747     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1701.900        E(kin)=832.189       temperature=1037.861   |
 | Etotal =869.711    grad(E)=97.744     E(BOND)=255.547    E(ANGL)=449.867    |
 | E(IMPR)=102.934    E(VDW )=17.619     E(CDIH)=25.670     E(NOE )=18.073     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1713.966        E(kin)=752.758       temperature=938.798    |
 | Etotal =961.208    grad(E)=102.441    E(BOND)=317.277    E(ANGL)=458.762    |
 | E(IMPR)=114.286    E(VDW )=16.753     E(CDIH)=29.313     E(NOE )=24.817     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1711.362        E(kin)=840.233       temperature=1047.893   |
 | Etotal =871.128    grad(E)=99.716     E(BOND)=297.129    E(ANGL)=397.998    |
 | E(IMPR)=111.889    E(VDW )=17.189     E(CDIH)=27.904     E(NOE )=19.020     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1714.279        E(kin)=748.198       temperature=933.112    |
 | Etotal =966.081    grad(E)=106.317    E(BOND)=306.445    E(ANGL)=460.370    |
 | E(IMPR)=127.512    E(VDW )=16.208     E(CDIH)=34.270     E(NOE )=21.277     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1698.698        E(kin)=806.079       temperature=1005.297   |
 | Etotal =892.619    grad(E)=99.932     E(BOND)=324.896    E(ANGL)=411.777    |
 | E(IMPR)=92.218     E(VDW )=16.036     E(CDIH)=26.088     E(NOE )=21.604     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1715.699        E(kin)=819.684       temperature=1022.265   |
 | Etotal =896.015    grad(E)=98.404     E(BOND)=294.230    E(ANGL)=414.415    |
 | E(IMPR)=115.827    E(VDW )=16.101     E(CDIH)=35.061     E(NOE )=20.382     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1734.509        E(kin)=807.007       temperature=1006.454   |
 | Etotal =927.502    grad(E)=105.242    E(BOND)=353.784    E(ANGL)=388.897    |
 | E(IMPR)=114.642    E(VDW )=15.946     E(CDIH)=40.635     E(NOE )=13.598     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1718.384        E(kin)=847.402       temperature=1056.833   |
 | Etotal =870.982    grad(E)=99.951     E(BOND)=281.925    E(ANGL)=409.121    |
 | E(IMPR)=110.594    E(VDW )=16.036     E(CDIH)=36.759     E(NOE )=16.547     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1718.036        E(kin)=819.780       temperature=1022.384   |
 | Etotal =898.256    grad(E)=98.534     E(BOND)=315.523    E(ANGL)=411.314    |
 | E(IMPR)=103.332    E(VDW )=15.847     E(CDIH)=34.341     E(NOE )=17.899     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1711.487        E(kin)=808.054       temperature=1007.760   |
 | Etotal =903.433    grad(E)=99.531     E(BOND)=326.586    E(ANGL)=425.384    |
 | E(IMPR)=86.455     E(VDW )=13.888     E(CDIH)=28.509     E(NOE )=22.611     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1713.703        E(kin)=807.913       temperature=1007.585   |
 | Etotal =905.789    grad(E)=101.857    E(BOND)=294.408    E(ANGL)=420.676    |
 | E(IMPR)=125.722    E(VDW )=14.215     E(CDIH)=28.772     E(NOE )=21.997     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1703.754        E(kin)=794.505       temperature=990.863    |
 | Etotal =909.249    grad(E)=98.568     E(BOND)=327.292    E(ANGL)=383.323    |
 | E(IMPR)=120.845    E(VDW )=15.186     E(CDIH)=27.656     E(NOE )=34.947     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1706.786        E(kin)=805.949       temperature=1005.135   |
 | Etotal =900.837    grad(E)=99.766     E(BOND)=335.907    E(ANGL)=395.644    |
 | E(IMPR)=106.686    E(VDW )=13.964     E(CDIH)=25.770     E(NOE )=22.866     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1715.831        E(kin)=823.093       temperature=1026.516   |
 | Etotal =892.739    grad(E)=104.113    E(BOND)=322.111    E(ANGL)=389.368    |
 | E(IMPR)=121.458    E(VDW )=14.242     E(CDIH)=29.034     E(NOE )=16.525     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1711.051        E(kin)=818.969       temperature=1021.373   |
 | Etotal =892.082    grad(E)=99.144     E(BOND)=286.439    E(ANGL)=446.254    |
 | E(IMPR)=93.493     E(VDW )=13.969     E(CDIH)=33.160     E(NOE )=18.767     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1716.616        E(kin)=758.277       temperature=945.682    |
 | Etotal =958.338    grad(E)=102.480    E(BOND)=308.430    E(ANGL)=482.471    |
 | E(IMPR)=101.201    E(VDW )=14.413     E(CDIH)=36.906     E(NOE )=14.917     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1711.050        E(kin)=763.132       temperature=951.737    |
 | Etotal =947.918    grad(E)=100.557    E(BOND)=342.762    E(ANGL)=419.063    |
 | E(IMPR)=120.110    E(VDW )=14.147     E(CDIH)=30.728     E(NOE )=21.108     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1707.119        E(kin)=800.270       temperature=998.053    |
 | Etotal =906.848    grad(E)=103.552    E(BOND)=300.224    E(ANGL)=412.262    |
 | E(IMPR)=127.890    E(VDW )=16.436     E(CDIH)=29.322     E(NOE )=20.714     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1722.422        E(kin)=790.427       temperature=985.777    |
 | Etotal =931.995    grad(E)=105.976    E(BOND)=329.396    E(ANGL)=422.523    |
 | E(IMPR)=116.907    E(VDW )=18.438     E(CDIH)=29.789     E(NOE )=14.941     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1714.595        E(kin)=764.823       temperature=953.845    |
 | Etotal =949.773    grad(E)=102.946    E(BOND)=341.106    E(ANGL)=431.597    |
 | E(IMPR)=114.496    E(VDW )=18.101     E(CDIH)=28.666     E(NOE )=15.805     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1721.664        E(kin)=749.432       temperature=934.650    |
 | Etotal =972.232    grad(E)=107.672    E(BOND)=320.807    E(ANGL)=431.558    |
 | E(IMPR)=147.574    E(VDW )=20.475     E(CDIH)=31.012     E(NOE )=20.804     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1729.499        E(kin)=820.036       temperature=1022.704   |
 | Etotal =909.462    grad(E)=104.814    E(BOND)=272.667    E(ANGL)=433.288    |
 | E(IMPR)=137.171    E(VDW )=20.832     E(CDIH)=27.037     E(NOE )=18.468     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1725.890        E(kin)=795.850       temperature=992.540    |
 | Etotal =930.039    grad(E)=106.810    E(BOND)=324.195    E(ANGL)=417.004    |
 | E(IMPR)=121.170    E(VDW )=19.975     E(CDIH)=27.787     E(NOE )=19.907     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1719.766        E(kin)=804.034       temperature=1002.747   |
 | Etotal =915.731    grad(E)=105.940    E(BOND)=298.734    E(ANGL)=413.161    |
 | E(IMPR)=136.892    E(VDW )=20.062     E(CDIH)=25.091     E(NOE )=21.791     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1705.940        E(kin)=819.338       temperature=1021.833   |
 | Etotal =886.602    grad(E)=102.687    E(BOND)=286.425    E(ANGL)=434.308    |
 | E(IMPR)=104.455    E(VDW )=19.606     E(CDIH)=26.852     E(NOE )=14.956     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1709.385        E(kin)=777.824       temperature=970.060    |
 | Etotal =931.560    grad(E)=103.794    E(BOND)=300.472    E(ANGL)=443.450    |
 | E(IMPR)=120.519    E(VDW )=19.994     E(CDIH)=30.904     E(NOE )=16.221     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1728.108        E(kin)=815.207       temperature=1016.682   |
 | Etotal =912.900    grad(E)=104.314    E(BOND)=282.644    E(ANGL)=442.762    |
 | E(IMPR)=109.422    E(VDW )=19.313     E(CDIH)=28.706     E(NOE )=30.053     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1700.376        E(kin)=870.011       temperature=1085.030   |
 | Etotal =830.364    grad(E)=99.475     E(BOND)=257.881    E(ANGL)=396.257    |
 | E(IMPR)=104.986    E(VDW )=19.685     E(CDIH)=32.729     E(NOE )=18.826     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1708.522        E(kin)=817.232       temperature=1019.207   |
 | Etotal =891.290    grad(E)=102.550    E(BOND)=334.414    E(ANGL)=396.364    |
 | E(IMPR)=101.991    E(VDW )=20.649     E(CDIH)=28.686     E(NOE )=9.185      |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1694.163        E(kin)=786.404       temperature=980.759    |
 | Etotal =907.759    grad(E)=101.458    E(BOND)=295.265    E(ANGL)=414.943    |
 | E(IMPR)=125.812    E(VDW )=20.620     E(CDIH)=24.201     E(NOE )=26.919     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1728.439        E(kin)=776.627       temperature=968.566    |
 | Etotal =951.812    grad(E)=106.013    E(BOND)=310.961    E(ANGL)=427.166    |
 | E(IMPR)=138.941    E(VDW )=21.080     E(CDIH)=30.923     E(NOE )=22.740     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1716.412        E(kin)=802.838       temperature=1001.256   |
 | Etotal =913.573    grad(E)=104.318    E(BOND)=286.715    E(ANGL)=447.165    |
 | E(IMPR)=107.469    E(VDW )=20.508     E(CDIH)=32.216     E(NOE )=19.500     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1722.606        E(kin)=799.096       temperature=996.588    |
 | Etotal =923.510    grad(E)=102.987    E(BOND)=276.759    E(ANGL)=449.317    |
 | E(IMPR)=121.639    E(VDW )=20.303     E(CDIH)=30.120     E(NOE )=25.372     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1720.967        E(kin)=811.888       temperature=1012.541   |
 | Etotal =909.079    grad(E)=106.040    E(BOND)=279.407    E(ANGL)=425.305    |
 | E(IMPR)=136.706    E(VDW )=19.071     E(CDIH)=26.581     E(NOE )=22.008     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1739.324        E(kin)=801.247       temperature=999.270    |
 | Etotal =938.077    grad(E)=106.222    E(BOND)=342.652    E(ANGL)=383.122    |
 | E(IMPR)=138.303    E(VDW )=17.614     E(CDIH)=29.822     E(NOE )=26.565     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1727.010        E(kin)=855.849       temperature=1067.368   |
 | Etotal =871.160    grad(E)=101.854    E(BOND)=243.519    E(ANGL)=438.582    |
 | E(IMPR)=123.731    E(VDW )=17.418     E(CDIH)=29.199     E(NOE )=18.711     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1717.603        E(kin)=836.942       temperature=1043.788   |
 | Etotal =880.661    grad(E)=97.480     E(BOND)=284.460    E(ANGL)=397.276    |
 | E(IMPR)=130.561    E(VDW )=15.992     E(CDIH)=30.063     E(NOE )=22.309     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1693.666        E(kin)=765.385       temperature=954.546    |
 | Etotal =928.281    grad(E)=101.491    E(BOND)=332.584    E(ANGL)=408.070    |
 | E(IMPR)=122.091    E(VDW )=14.762     E(CDIH)=30.985     E(NOE )=19.789     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1701.431        E(kin)=825.721       temperature=1029.793   |
 | Etotal =875.710    grad(E)=99.327     E(BOND)=314.400    E(ANGL)=384.799    |
 | E(IMPR)=108.974    E(VDW )=14.337     E(CDIH)=33.341     E(NOE )=19.859     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1714.064        E(kin)=815.563       temperature=1017.125   |
 | Etotal =898.502    grad(E)=101.457    E(BOND)=271.348    E(ANGL)=470.624    |
 | E(IMPR)=90.641     E(VDW )=15.751     E(CDIH)=26.771     E(NOE )=23.367     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1690.889        E(kin)=758.966       temperature=946.540    |
 | Etotal =931.923    grad(E)=101.768    E(BOND)=314.924    E(ANGL)=451.804    |
 | E(IMPR)=102.498    E(VDW )=16.615     E(CDIH)=21.430     E(NOE )=24.653     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1702.713        E(kin)=778.791       temperature=971.265    |
 | Etotal =923.923    grad(E)=104.980    E(BOND)=307.727    E(ANGL)=421.539    |
 | E(IMPR)=130.142    E(VDW )=17.194     E(CDIH)=25.495     E(NOE )=21.825     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1680.926        E(kin)=789.188       temperature=984.232    |
 | Etotal =891.738    grad(E)=99.669     E(BOND)=314.979    E(ANGL)=421.028    |
 | E(IMPR)=98.633     E(VDW )=17.642     E(CDIH)=26.458     E(NOE )=12.999     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1686.216        E(kin)=787.368       temperature=981.962    |
 | Etotal =898.848    grad(E)=98.194     E(BOND)=307.888    E(ANGL)=427.223    |
 | E(IMPR)=110.112    E(VDW )=17.294     E(CDIH)=20.905     E(NOE )=15.426     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1669.631        E(kin)=805.740       temperature=1004.874   |
 | Etotal =863.891    grad(E)=98.026     E(BOND)=283.771    E(ANGL)=422.230    |
 | E(IMPR)=97.578     E(VDW )=16.969     E(CDIH)=23.987     E(NOE )=19.357     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1677.521        E(kin)=852.897       temperature=1063.687   |
 | Etotal =824.624    grad(E)=95.806     E(BOND)=269.614    E(ANGL)=396.072    |
 | E(IMPR)=96.829     E(VDW )=16.920     E(CDIH)=25.916     E(NOE )=19.273     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2603.135        E(kin)=818.353       temperature=1020.604   |
 | Etotal =1784.782   grad(E)=117.048    E(BOND)=313.496    E(ANGL)=373.753    |
 | E(IMPR)=102.108    E(VDW )=9.936      E(CDIH)=968.584    E(NOE )=16.905     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1538.639        E(kin)=768.406       temperature=958.314    |
 | Etotal =770.232    grad(E)=75.763     E(BOND)=204.976    E(ANGL)=331.690    |
 | E(IMPR)=88.854     E(VDW )=16.099     E(CDIH)=66.709     E(NOE )=61.904     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00875     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1544.342        E(kin)=768.406       temperature=958.314    |
 | Etotal =775.936    grad(E)=75.763     E(BOND)=204.976    E(ANGL)=331.690    |
 | E(IMPR)=88.854     E(VDW )=21.803     E(CDIH)=66.709     E(NOE )=61.904     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1565.541        E(kin)=734.539       temperature=916.077    |
 | Etotal =831.002    grad(E)=80.646     E(BOND)=186.064    E(ANGL)=367.982    |
 | E(IMPR)=89.887     E(VDW )=23.043     E(CDIH)=55.469     E(NOE )=108.556    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01786     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1573.619        E(kin)=734.539       temperature=916.077    |
 | Etotal =839.079    grad(E)=80.648     E(BOND)=186.064    E(ANGL)=367.982    |
 | E(IMPR)=89.887     E(VDW )=31.121     E(CDIH)=55.469     E(NOE )=108.556    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1464.443        E(kin)=675.823       temperature=842.849    |
 | Etotal =788.620    grad(E)=83.468     E(BOND)=194.428    E(ANGL)=379.626    |
 | E(IMPR)=86.028     E(VDW )=18.032     E(CDIH)=63.455     E(NOE )=47.051     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991587     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1470.326        E(kin)=675.823       temperature=842.849    |
 | Etotal =794.503    grad(E)=83.469     E(BOND)=194.428    E(ANGL)=379.626    |
 | E(IMPR)=86.028     E(VDW )=23.915     E(CDIH)=63.455     E(NOE )=47.051     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1391.193        E(kin)=662.098       temperature=825.732    |
 | Etotal =729.095    grad(E)=79.977     E(BOND)=186.454    E(ANGL)=315.244    |
 | E(IMPR)=85.662     E(VDW )=29.482     E(CDIH)=33.630     E(NOE )=78.623     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03217     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1401.263        E(kin)=662.098       temperature=825.732    |
 | Etotal =739.165    grad(E)=79.978     E(BOND)=186.454    E(ANGL)=315.244    |
 | E(IMPR)=85.662     E(VDW )=39.552     E(CDIH)=33.630     E(NOE )=78.623     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1298.277        E(kin)=598.897       temperature=746.911    |
 | Etotal =699.380    grad(E)=73.045     E(BOND)=201.827    E(ANGL)=294.287    |
 | E(IMPR)=59.782     E(VDW )=28.273     E(CDIH)=35.866     E(NOE )=79.345     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995882     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1307.429        E(kin)=598.897       temperature=746.911    |
 | Etotal =708.532    grad(E)=73.048     E(BOND)=201.827    E(ANGL)=294.287    |
 | E(IMPR)=59.782     E(VDW )=37.424     E(CDIH)=35.866     E(NOE )=79.345     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1231.118        E(kin)=549.539       temperature=685.355    |
 | Etotal =681.578    grad(E)=73.828     E(BOND)=177.966    E(ANGL)=317.537    |
 | E(IMPR)=71.671     E(VDW )=21.066     E(CDIH)=63.822     E(NOE )=29.516     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.979079     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1237.143        E(kin)=549.539       temperature=685.355    |
 | Etotal =687.603    grad(E)=73.825     E(BOND)=177.966    E(ANGL)=317.537    |
 | E(IMPR)=71.671     E(VDW )=27.091     E(CDIH)=63.822     E(NOE )=29.516     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1141.831        E(kin)=503.482       temperature=627.915    |
 | Etotal =638.349    grad(E)=72.626     E(BOND)=164.866    E(ANGL)=280.688    |
 | E(IMPR)=68.226     E(VDW )=32.637     E(CDIH)=16.784     E(NOE )=75.148     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.966024     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1151.340        E(kin)=503.482       temperature=627.915    |
 | Etotal =647.858    grad(E)=72.640     E(BOND)=164.866    E(ANGL)=280.688    |
 | E(IMPR)=68.226     E(VDW )=42.146     E(CDIH)=16.784     E(NOE )=75.148     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1063.153        E(kin)=488.852       temperature=609.669    |
 | Etotal =574.302    grad(E)=68.009     E(BOND)=180.574    E(ANGL)=231.334    |
 | E(IMPR)=59.894     E(VDW )=28.352     E(CDIH)=26.602     E(NOE )=47.545     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01611     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1070.788        E(kin)=488.852       temperature=609.669    |
 | Etotal =581.937    grad(E)=68.016     E(BOND)=180.574    E(ANGL)=231.334    |
 | E(IMPR)=59.894     E(VDW )=35.987     E(CDIH)=26.602     E(NOE )=47.545     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=986.605         E(kin)=453.147       temperature=565.139    |
 | Etotal =533.458    grad(E)=67.623     E(BOND)=140.023    E(ANGL)=240.392    |
 | E(IMPR)=60.147     E(VDW )=26.128     E(CDIH)=11.591     E(NOE )=55.177     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02753     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=993.148         E(kin)=453.147       temperature=565.139    |
 | Etotal =540.001    grad(E)=67.641     E(BOND)=140.023    E(ANGL)=240.392    |
 | E(IMPR)=60.147     E(VDW )=32.671     E(CDIH)=11.591     E(NOE )=55.177     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=906.559         E(kin)=399.277       temperature=497.956    |
 | Etotal =507.282    grad(E)=67.731     E(BOND)=125.823    E(ANGL)=221.226    |
 | E(IMPR)=61.080     E(VDW )=18.988     E(CDIH)=20.902     E(NOE )=59.264     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995913     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=910.353         E(kin)=399.277       temperature=497.956    |
 | Etotal =511.075    grad(E)=67.727     E(BOND)=125.823    E(ANGL)=221.226    |
 | E(IMPR)=61.080     E(VDW )=22.781     E(CDIH)=20.902     E(NOE )=59.264     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=840.788         E(kin)=356.487       temperature=444.591    |
 | Etotal =484.301    grad(E)=67.074     E(BOND)=132.171    E(ANGL)=206.726    |
 | E(IMPR)=52.902     E(VDW )=26.808     E(CDIH)=15.278     E(NOE )=50.414     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987979     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=845.956         E(kin)=356.487       temperature=444.591    |
 | Etotal =489.469    grad(E)=67.078     E(BOND)=132.171    E(ANGL)=206.726    |
 | E(IMPR)=52.902     E(VDW )=31.976     E(CDIH)=15.278     E(NOE )=50.414     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=754.634         E(kin)=316.494       temperature=394.714    |
 | Etotal =438.140    grad(E)=63.020     E(BOND)=104.254    E(ANGL)=179.917    |
 | E(IMPR)=44.615     E(VDW )=26.931     E(CDIH)=19.273     E(NOE )=63.149     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986785     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=759.404         E(kin)=316.494       temperature=394.714    |
 | Etotal =442.909    grad(E)=63.042     E(BOND)=104.254    E(ANGL)=179.917    |
 | E(IMPR)=44.615     E(VDW )=31.700     E(CDIH)=19.273     E(NOE )=63.149     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=680.511         E(kin)=279.197       temperature=348.199    |
 | Etotal =401.314    grad(E)=59.265     E(BOND)=106.690    E(ANGL)=164.650    |
 | E(IMPR)=39.487     E(VDW )=19.461     E(CDIH)=20.287     E(NOE )=50.739     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994854     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=682.257         E(kin)=279.197       temperature=348.199    |
 | Etotal =403.060    grad(E)=59.252     E(BOND)=106.690    E(ANGL)=164.650    |
 | E(IMPR)=39.487     E(VDW )=21.207     E(CDIH)=20.287     E(NOE )=50.739     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=596.900         E(kin)=244.147       temperature=304.487    |
 | Etotal =352.752    grad(E)=53.970     E(BOND)=84.363     E(ANGL)=143.710    |
 | E(IMPR)=29.950     E(VDW )=21.677     E(CDIH)=16.947     E(NOE )=56.105     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01496     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=599.298         E(kin)=244.147       temperature=304.487    |
 | Etotal =355.151    grad(E)=54.000     E(BOND)=84.363     E(ANGL)=143.710    |
 | E(IMPR)=29.950     E(VDW )=24.075     E(CDIH)=16.947     E(NOE )=56.105     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=506.453         E(kin)=202.544       temperature=252.601    |
 | Etotal =303.909    grad(E)=48.005     E(BOND)=73.568     E(ANGL)=115.826    |
 | E(IMPR)=28.300     E(VDW )=14.083     E(CDIH)=10.592     E(NOE )=61.541     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01041     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=506.516         E(kin)=202.544       temperature=252.601    |
 | Etotal =303.972    grad(E)=48.058     E(BOND)=73.568     E(ANGL)=115.826    |
 | E(IMPR)=28.300     E(VDW )=14.145     E(CDIH)=10.592     E(NOE )=61.541     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=435.874         E(kin)=169.986       temperature=211.997    |
 | Etotal =265.888    grad(E)=44.639     E(BOND)=66.687     E(ANGL)=93.432     |
 | E(IMPR)=20.180     E(VDW )=12.700     E(CDIH)=10.879     E(NOE )=62.009     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05998     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=435.949         E(kin)=169.986       temperature=211.997    |
 | Etotal =265.964    grad(E)=44.621     E(BOND)=66.687     E(ANGL)=93.432     |
 | E(IMPR)=20.180     E(VDW )=12.776     E(CDIH)=10.879     E(NOE )=62.009     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=346.644         E(kin)=125.663       temperature=156.720    |
 | Etotal =220.981    grad(E)=38.591     E(BOND)=43.859     E(ANGL)=73.962     |
 | E(IMPR)=20.794     E(VDW )=14.757     E(CDIH)=16.033     E(NOE )=51.576     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04480     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=346.847         E(kin)=125.663       temperature=156.720    |
 | Etotal =221.184    grad(E)=38.595     E(BOND)=43.859     E(ANGL)=73.962     |
 | E(IMPR)=20.794     E(VDW )=14.961     E(CDIH)=16.033     E(NOE )=51.576     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=262.835         E(kin)=80.918        temperature=100.916    |
 | Etotal =181.917    grad(E)=32.417     E(BOND)=29.015     E(ANGL)=58.355     |
 | E(IMPR)=16.353     E(VDW )=4.050      E(CDIH)=10.202     E(NOE )=63.943     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00916     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =132.149    grad(E)=3.040      E(BOND)=4.906      E(ANGL)=22.428     |
 | E(IMPR)=3.927      E(VDW )=28.527     E(CDIH)=9.477      E(NOE )=62.883     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.943    grad(E)=2.587      E(BOND)=4.662      E(ANGL)=21.589     |
 | E(IMPR)=3.938      E(VDW )=25.588     E(CDIH)=10.234     E(NOE )=60.933     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =124.541    grad(E)=1.387      E(BOND)=4.765      E(ANGL)=20.609     |
 | E(IMPR)=3.394      E(VDW )=24.198     E(CDIH)=10.044     E(NOE )=61.532     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.941    grad(E)=1.505      E(BOND)=4.504      E(ANGL)=20.491     |
 | E(IMPR)=3.232      E(VDW )=22.831     E(CDIH)=9.855      E(NOE )=62.028     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.563    grad(E)=1.526      E(BOND)=4.521      E(ANGL)=20.384     |
 | E(IMPR)=3.146      E(VDW )=21.471     E(CDIH)=9.956      E(NOE )=62.085     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.028    grad(E)=1.217      E(BOND)=4.577      E(ANGL)=20.786     |
 | E(IMPR)=3.295      E(VDW )=20.194     E(CDIH)=9.673      E(NOE )=61.503     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.866    grad(E)=1.223      E(BOND)=4.094      E(ANGL)=20.448     |
 | E(IMPR)=3.498      E(VDW )=19.739     E(CDIH)=9.781      E(NOE )=61.305     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.787    grad(E)=0.867      E(BOND)=4.091      E(ANGL)=20.287     |
 | E(IMPR)=3.634      E(VDW )=19.021     E(CDIH)=10.100     E(NOE )=60.654     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.014    grad(E)=1.052      E(BOND)=4.087      E(ANGL)=20.043     |
 | E(IMPR)=3.620      E(VDW )=18.802     E(CDIH)=10.078     E(NOE )=60.384     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.214    grad(E)=0.874      E(BOND)=4.212      E(ANGL)=19.705     |
 | E(IMPR)=3.627      E(VDW )=17.902     E(CDIH)=10.030     E(NOE )=60.737     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.366    grad(E)=0.968      E(BOND)=3.955      E(ANGL)=19.421     |
 | E(IMPR)=3.617      E(VDW )=17.842     E(CDIH)=10.230     E(NOE )=60.301     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.508    grad(E)=0.721      E(BOND)=3.951      E(ANGL)=19.529     |
 | E(IMPR)=3.592      E(VDW )=17.318     E(CDIH)=10.152     E(NOE )=59.966     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.952    grad(E)=0.789      E(BOND)=3.685      E(ANGL)=19.185     |
 | E(IMPR)=3.606      E(VDW )=17.531     E(CDIH)=10.123     E(NOE )=59.822     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.520    grad(E)=0.591      E(BOND)=3.704      E(ANGL)=18.999     |
 | E(IMPR)=3.539      E(VDW )=17.526     E(CDIH)=10.229     E(NOE )=59.523     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.275    grad(E)=0.560      E(BOND)=3.719      E(ANGL)=18.665     |
 | E(IMPR)=3.645      E(VDW )=17.483     E(CDIH)=10.217     E(NOE )=59.547     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.008    grad(E)=0.447      E(BOND)=3.798      E(ANGL)=18.729     |
 | E(IMPR)=3.579      E(VDW )=17.144     E(CDIH)=10.182     E(NOE )=59.576     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.774    grad(E)=0.473      E(BOND)=3.884      E(ANGL)=18.638     |
 | E(IMPR)=3.602      E(VDW )=16.900     E(CDIH)=10.412     E(NOE )=59.338     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.455    grad(E)=0.631      E(BOND)=3.908      E(ANGL)=18.438     |
 | E(IMPR)=3.474      E(VDW )=16.692     E(CDIH)=10.551     E(NOE )=59.392     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.135    grad(E)=0.548      E(BOND)=3.829      E(ANGL)=18.147     |
 | E(IMPR)=3.394      E(VDW )=16.764     E(CDIH)=10.246     E(NOE )=59.754     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.937    grad(E)=0.368      E(BOND)=3.684      E(ANGL)=18.056     |
 | E(IMPR)=3.385      E(VDW )=16.808     E(CDIH)=10.035     E(NOE )=59.968     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.790    grad(E)=0.414      E(BOND)=3.613      E(ANGL)=17.973     |
 | E(IMPR)=3.384      E(VDW )=16.925     E(CDIH)=9.973      E(NOE )=59.922     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.645    grad(E)=0.418      E(BOND)=3.648      E(ANGL)=17.997     |
 | E(IMPR)=3.348      E(VDW )=16.851     E(CDIH)=9.994      E(NOE )=59.806     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.535    grad(E)=0.320      E(BOND)=3.636      E(ANGL)=17.931     |
 | E(IMPR)=3.340      E(VDW )=16.786     E(CDIH)=10.179     E(NOE )=59.663     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.428    grad(E)=0.330      E(BOND)=3.656      E(ANGL)=17.939     |
 | E(IMPR)=3.374      E(VDW )=16.870     E(CDIH)=10.304     E(NOE )=59.284     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.350    grad(E)=0.297      E(BOND)=3.710      E(ANGL)=17.928     |
 | E(IMPR)=3.397      E(VDW )=16.863     E(CDIH)=10.329     E(NOE )=59.123     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.267    grad(E)=0.338      E(BOND)=3.684      E(ANGL)=17.971     |
 | E(IMPR)=3.386      E(VDW )=16.873     E(CDIH)=10.310     E(NOE )=59.043     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.112    grad(E)=0.416      E(BOND)=3.511      E(ANGL)=17.907     |
 | E(IMPR)=3.309      E(VDW )=16.733     E(CDIH)=10.226     E(NOE )=59.427     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.978    grad(E)=0.453      E(BOND)=3.550      E(ANGL)=17.823     |
 | E(IMPR)=3.249      E(VDW )=16.692     E(CDIH)=10.246     E(NOE )=59.418     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.828    grad(E)=0.371      E(BOND)=3.499      E(ANGL)=17.853     |
 | E(IMPR)=3.252      E(VDW )=16.636     E(CDIH)=10.445     E(NOE )=59.143     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.691    grad(E)=0.330      E(BOND)=3.516      E(ANGL)=17.853     |
 | E(IMPR)=3.296      E(VDW )=16.419     E(CDIH)=10.589     E(NOE )=59.017     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.536    grad(E)=0.353      E(BOND)=3.554      E(ANGL)=17.694     |
 | E(IMPR)=3.272      E(VDW )=16.405     E(CDIH)=10.475     E(NOE )=59.136     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.431    grad(E)=0.307      E(BOND)=3.509      E(ANGL)=17.874     |
 | E(IMPR)=3.227      E(VDW )=16.413     E(CDIH)=10.632     E(NOE )=58.776     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.338    grad(E)=0.311      E(BOND)=3.612      E(ANGL)=18.022     |
 | E(IMPR)=3.278      E(VDW )=16.330     E(CDIH)=10.987     E(NOE )=58.109     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.259    grad(E)=0.364      E(BOND)=3.638      E(ANGL)=18.096     |
 | E(IMPR)=3.301      E(VDW )=16.179     E(CDIH)=11.090     E(NOE )=57.955     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.131    grad(E)=0.374      E(BOND)=3.624      E(ANGL)=18.162     |
 | E(IMPR)=3.322      E(VDW )=16.060     E(CDIH)=11.035     E(NOE )=57.927     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.028    grad(E)=0.292      E(BOND)=3.635      E(ANGL)=18.009     |
 | E(IMPR)=3.264      E(VDW )=16.327     E(CDIH)=11.066     E(NOE )=57.727     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.946    grad(E)=0.352      E(BOND)=3.572      E(ANGL)=18.024     |
 | E(IMPR)=3.238      E(VDW )=16.364     E(CDIH)=11.293     E(NOE )=57.456     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.851    grad(E)=0.362      E(BOND)=3.530      E(ANGL)=17.846     |
 | E(IMPR)=3.213      E(VDW )=16.379     E(CDIH)=11.614     E(NOE )=57.270     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.750    grad(E)=0.317      E(BOND)=3.592      E(ANGL)=17.835     |
 | E(IMPR)=3.172      E(VDW )=16.313     E(CDIH)=11.635     E(NOE )=57.203     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.664    grad(E)=0.285      E(BOND)=3.577      E(ANGL)=17.837     |
 | E(IMPR)=3.217      E(VDW )=16.439     E(CDIH)=11.628     E(NOE )=56.965     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.085 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.085  E(NOE)=  41.758

 NOEPRI: RMS diff. =   0.084,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.084,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.836018E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.284  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.781
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.816  Energy=    0.037 C=    1.000 Equil=  -31.762 Delta=  -10.946
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.820
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.82008     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.362659E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.486
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.485907     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.384
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.384325     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_75.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_75.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    76.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.204123190E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.01486      0.18705     -0.07359
         ang. mom. [amu A/ps]  :   7077.99858  29110.10548  21824.23008
         kin. ener. [Kcal/mol] :      1.30587
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1571.830        E(kin)=792.301       temperature=988.115    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1992.865        E(kin)=816.169       temperature=1017.881   |
 | Etotal =1176.695   grad(E)=62.342     E(BOND)=244.867    E(ANGL)=378.693    |
 | E(IMPR)=100.256    E(VDW )=11.364     E(CDIH)=134.709    E(NOE )=306.807    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1894.263        E(kin)=863.856       temperature=1077.354   |
 | Etotal =1030.407   grad(E)=57.771     E(BOND)=203.198    E(ANGL)=374.033    |
 | E(IMPR)=95.707     E(VDW )=13.527     E(CDIH)=91.713     E(NOE )=252.229    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1803.049        E(kin)=782.171       temperature=975.480    |
 | Etotal =1020.879   grad(E)=60.793     E(BOND)=224.055    E(ANGL)=405.397    |
 | E(IMPR)=82.057     E(VDW )=16.789     E(CDIH)=90.491     E(NOE )=202.090    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1754.210        E(kin)=860.149       temperature=1072.730   |
 | Etotal =894.061    grad(E)=56.599     E(BOND)=208.343    E(ANGL)=307.805    |
 | E(IMPR)=81.556     E(VDW )=18.206     E(CDIH)=98.409     E(NOE )=179.742    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1704.566        E(kin)=805.905       temperature=1005.081   |
 | Etotal =898.661    grad(E)=55.942     E(BOND)=210.199    E(ANGL)=340.859    |
 | E(IMPR)=72.521     E(VDW )=17.604     E(CDIH)=97.575     E(NOE )=159.904    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1678.834        E(kin)=809.965       temperature=1010.144   |
 | Etotal =868.869    grad(E)=54.841     E(BOND)=177.209    E(ANGL)=366.314    |
 | E(IMPR)=68.761     E(VDW )=22.546     E(CDIH)=84.455     E(NOE )=149.584    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1698.929        E(kin)=790.916       temperature=986.387    |
 | Etotal =908.013    grad(E)=56.210     E(BOND)=196.807    E(ANGL)=341.145    |
 | E(IMPR)=95.038     E(VDW )=24.516     E(CDIH)=87.405     E(NOE )=163.103    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1698.595        E(kin)=786.875       temperature=981.347    |
 | Etotal =911.720    grad(E)=55.868     E(BOND)=204.286    E(ANGL)=378.924    |
 | E(IMPR)=72.833     E(VDW )=21.081     E(CDIH)=74.059     E(NOE )=160.536    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1787.194        E(kin)=819.278       temperature=1021.758   |
 | Etotal =967.916    grad(E)=57.166     E(BOND)=202.910    E(ANGL)=412.367    |
 | E(IMPR)=112.383    E(VDW )=25.402     E(CDIH)=75.440     E(NOE )=139.414    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1725.384        E(kin)=814.624       temperature=1015.955   |
 | Etotal =910.759    grad(E)=56.643     E(BOND)=196.873    E(ANGL)=394.623    |
 | E(IMPR)=84.829     E(VDW )=23.744     E(CDIH)=79.999     E(NOE )=130.691    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1685.919        E(kin)=807.791       temperature=1007.432   |
 | Etotal =878.128    grad(E)=56.543     E(BOND)=203.923    E(ANGL)=387.027    |
 | E(IMPR)=86.046     E(VDW )=18.098     E(CDIH)=76.130     E(NOE )=106.904    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1590.266        E(kin)=829.647       temperature=1034.689   |
 | Etotal =760.619    grad(E)=53.944     E(BOND)=199.360    E(ANGL)=322.426    |
 | E(IMPR)=114.996    E(VDW )=15.611     E(CDIH)=83.639     E(NOE )=24.588     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1566.627        E(kin)=823.715       temperature=1027.292   |
 | Etotal =742.912    grad(E)=54.746     E(BOND)=182.643    E(ANGL)=322.794    |
 | E(IMPR)=89.323     E(VDW )=15.383     E(CDIH)=100.629    E(NOE )=32.139     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1593.862        E(kin)=814.532       temperature=1015.839   |
 | Etotal =779.330    grad(E)=53.869     E(BOND)=182.458    E(ANGL)=360.802    |
 | E(IMPR)=68.700     E(VDW )=17.031     E(CDIH)=96.917     E(NOE )=53.422     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1574.429        E(kin)=830.163       temperature=1035.333   |
 | Etotal =744.266    grad(E)=54.500     E(BOND)=207.631    E(ANGL)=326.013    |
 | E(IMPR)=74.700     E(VDW )=16.821     E(CDIH)=80.782     E(NOE )=38.319     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1552.072        E(kin)=790.236       temperature=985.539    |
 | Etotal =761.836    grad(E)=55.917     E(BOND)=205.462    E(ANGL)=327.472    |
 | E(IMPR)=91.856     E(VDW )=16.832     E(CDIH)=66.736     E(NOE )=53.477     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1530.367        E(kin)=807.643       temperature=1007.248   |
 | Etotal =722.724    grad(E)=54.794     E(BOND)=176.558    E(ANGL)=318.683    |
 | E(IMPR)=81.841     E(VDW )=19.830     E(CDIH)=60.736     E(NOE )=65.075     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1525.689        E(kin)=792.098       temperature=987.861    |
 | Etotal =733.591    grad(E)=54.635     E(BOND)=184.663    E(ANGL)=340.796    |
 | E(IMPR)=83.006     E(VDW )=19.656     E(CDIH)=55.096     E(NOE )=50.373     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1549.343        E(kin)=806.692       temperature=1006.061   |
 | Etotal =742.651    grad(E)=54.297     E(BOND)=185.764    E(ANGL)=322.578    |
 | E(IMPR)=90.776     E(VDW )=20.180     E(CDIH)=58.600     E(NOE )=64.753     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1611.418        E(kin)=763.716       temperature=952.465    |
 | Etotal =847.702    grad(E)=56.971     E(BOND)=190.913    E(ANGL)=348.267    |
 | E(IMPR)=101.697    E(VDW )=23.164     E(CDIH)=67.505     E(NOE )=116.154    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1604.726        E(kin)=812.071       temperature=1012.771   |
 | Etotal =792.654    grad(E)=55.272     E(BOND)=194.487    E(ANGL)=365.581    |
 | E(IMPR)=89.143     E(VDW )=22.981     E(CDIH)=70.629     E(NOE )=49.833     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1554.535        E(kin)=814.884       temperature=1016.278   |
 | Etotal =739.652    grad(E)=54.908     E(BOND)=203.293    E(ANGL)=328.266    |
 | E(IMPR)=80.690     E(VDW )=21.538     E(CDIH)=65.004     E(NOE )=40.860     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1556.156        E(kin)=796.615       temperature=993.494    |
 | Etotal =759.542    grad(E)=54.744     E(BOND)=186.046    E(ANGL)=328.100    |
 | E(IMPR)=106.544    E(VDW )=18.583     E(CDIH)=91.519     E(NOE )=28.749     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1577.349        E(kin)=823.874       temperature=1027.490   |
 | Etotal =753.476    grad(E)=55.430     E(BOND)=189.045    E(ANGL)=355.667    |
 | E(IMPR)=81.391     E(VDW )=19.098     E(CDIH)=75.785     E(NOE )=32.490     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1564.149        E(kin)=774.935       temperature=966.457    |
 | Etotal =789.214    grad(E)=56.398     E(BOND)=215.498    E(ANGL)=381.761    |
 | E(IMPR)=93.679     E(VDW )=19.616     E(CDIH)=66.308     E(NOE )=12.352     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1546.963        E(kin)=790.329       temperature=985.654    |
 | Etotal =756.635    grad(E)=55.552     E(BOND)=213.766    E(ANGL)=368.342    |
 | E(IMPR)=69.928     E(VDW )=18.319     E(CDIH)=66.699     E(NOE )=19.580     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1567.233        E(kin)=812.970       temperature=1013.891   |
 | Etotal =754.263    grad(E)=54.952     E(BOND)=195.781    E(ANGL)=379.123    |
 | E(IMPR)=58.413     E(VDW )=19.900     E(CDIH)=78.219     E(NOE )=22.827     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1574.839        E(kin)=819.100       temperature=1021.536   |
 | Etotal =755.739    grad(E)=56.517     E(BOND)=205.876    E(ANGL)=312.346    |
 | E(IMPR)=83.725     E(VDW )=17.384     E(CDIH)=87.476     E(NOE )=48.932     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1608.609        E(kin)=828.753       temperature=1033.575   |
 | Etotal =779.856    grad(E)=55.331     E(BOND)=198.951    E(ANGL)=353.441    |
 | E(IMPR)=79.907     E(VDW )=18.564     E(CDIH)=101.545    E(NOE )=27.449     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1571.642        E(kin)=778.071       temperature=970.367    |
 | Etotal =793.571    grad(E)=58.044     E(BOND)=222.614    E(ANGL)=349.967    |
 | E(IMPR)=95.702     E(VDW )=17.996     E(CDIH)=86.015     E(NOE )=21.277     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1589.128        E(kin)=814.915       temperature=1016.317   |
 | Etotal =774.213    grad(E)=55.767     E(BOND)=204.096    E(ANGL)=348.126    |
 | E(IMPR)=87.874     E(VDW )=21.887     E(CDIH)=91.188     E(NOE )=21.042     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1619.820        E(kin)=801.828       temperature=999.996    |
 | Etotal =817.992    grad(E)=60.723     E(BOND)=248.965    E(ANGL)=321.656    |
 | E(IMPR)=72.688     E(VDW )=26.977     E(CDIH)=123.608    E(NOE )=24.099     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1636.175        E(kin)=819.830       temperature=1022.446   |
 | Etotal =816.346    grad(E)=58.786     E(BOND)=233.320    E(ANGL)=322.784    |
 | E(IMPR)=77.893     E(VDW )=31.514     E(CDIH)=108.936    E(NOE )=41.898     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1646.753        E(kin)=789.717       temperature=984.891    |
 | Etotal =857.036    grad(E)=58.991     E(BOND)=225.069    E(ANGL)=385.986    |
 | E(IMPR)=76.035     E(VDW )=35.748     E(CDIH)=98.175     E(NOE )=36.023     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1645.347        E(kin)=826.380       temperature=1030.616   |
 | Etotal =818.967    grad(E)=58.591     E(BOND)=224.169    E(ANGL)=345.177    |
 | E(IMPR)=75.874     E(VDW )=40.184     E(CDIH)=97.222     E(NOE )=36.340     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1616.839        E(kin)=815.368       temperature=1016.882   |
 | Etotal =801.471    grad(E)=56.263     E(BOND)=184.579    E(ANGL)=386.168    |
 | E(IMPR)=75.921     E(VDW )=41.481     E(CDIH)=88.264     E(NOE )=25.059     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1609.201        E(kin)=817.300       temperature=1019.292   |
 | Etotal =791.901    grad(E)=59.026     E(BOND)=221.072    E(ANGL)=357.871    |
 | E(IMPR)=89.758     E(VDW )=40.552     E(CDIH)=68.110     E(NOE )=14.538     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1591.007        E(kin)=812.755       temperature=1013.623   |
 | Etotal =778.252    grad(E)=57.078     E(BOND)=212.334    E(ANGL)=343.992    |
 | E(IMPR)=81.784     E(VDW )=38.023     E(CDIH)=77.683     E(NOE )=24.437     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1615.543        E(kin)=786.689       temperature=981.115    |
 | Etotal =828.854    grad(E)=59.192     E(BOND)=257.795    E(ANGL)=347.016    |
 | E(IMPR)=83.867     E(VDW )=37.825     E(CDIH)=68.223     E(NOE )=34.128     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1633.923        E(kin)=809.209       temperature=1009.200   |
 | Etotal =824.715    grad(E)=56.062     E(BOND)=209.159    E(ANGL)=370.244    |
 | E(IMPR)=115.778    E(VDW )=38.504     E(CDIH)=55.253     E(NOE )=35.776     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1618.249        E(kin)=822.030       temperature=1025.191   |
 | Etotal =796.219    grad(E)=61.139     E(BOND)=223.727    E(ANGL)=346.709    |
 | E(IMPR)=87.409     E(VDW )=37.158     E(CDIH)=66.137     E(NOE )=35.078     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1587.778        E(kin)=808.872       temperature=1008.781   |
 | Etotal =778.906    grad(E)=55.402     E(BOND)=184.746    E(ANGL)=396.657    |
 | E(IMPR)=76.594     E(VDW )=36.226     E(CDIH)=51.661     E(NOE )=33.022     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1554.841        E(kin)=814.537       temperature=1015.846   |
 | Etotal =740.304    grad(E)=60.056     E(BOND)=218.522    E(ANGL)=324.909    |
 | E(IMPR)=91.332     E(VDW )=35.295     E(CDIH)=39.721     E(NOE )=30.525     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1561.359        E(kin)=817.958       temperature=1020.112   |
 | Etotal =743.401    grad(E)=58.593     E(BOND)=226.845    E(ANGL)=317.284    |
 | E(IMPR)=87.326     E(VDW )=34.318     E(CDIH)=54.667     E(NOE )=22.960     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1557.186        E(kin)=799.636       temperature=997.262    |
 | Etotal =757.550    grad(E)=60.158     E(BOND)=216.090    E(ANGL)=323.882    |
 | E(IMPR)=83.013     E(VDW )=31.820     E(CDIH)=64.904     E(NOE )=37.840     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1554.099        E(kin)=814.553       temperature=1015.866   |
 | Etotal =739.546    grad(E)=58.444     E(BOND)=188.299    E(ANGL)=357.512    |
 | E(IMPR)=75.069     E(VDW )=31.064     E(CDIH)=67.800     E(NOE )=19.801     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1541.224        E(kin)=785.876       temperature=980.101    |
 | Etotal =755.348    grad(E)=61.484     E(BOND)=223.464    E(ANGL)=347.656    |
 | E(IMPR)=81.032     E(VDW )=33.555     E(CDIH)=46.514     E(NOE )=23.127     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1584.614        E(kin)=803.523       temperature=1002.109   |
 | Etotal =781.091    grad(E)=58.645     E(BOND)=200.063    E(ANGL)=351.673    |
 | E(IMPR)=100.632    E(VDW )=38.974     E(CDIH)=49.140     E(NOE )=40.608     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1651.335        E(kin)=806.444       temperature=1005.752   |
 | Etotal =844.891    grad(E)=60.854     E(BOND)=204.394    E(ANGL)=406.199    |
 | E(IMPR)=95.195     E(VDW )=42.944     E(CDIH)=65.720     E(NOE )=30.438     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1652.477        E(kin)=805.385       temperature=1004.431   |
 | Etotal =847.092    grad(E)=62.440     E(BOND)=250.263    E(ANGL)=366.936    |
 | E(IMPR)=83.809     E(VDW )=48.402     E(CDIH)=68.152     E(NOE )=29.530     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1631.462        E(kin)=808.703       temperature=1008.570   |
 | Etotal =822.759    grad(E)=61.687     E(BOND)=216.951    E(ANGL)=389.174    |
 | E(IMPR)=78.546     E(VDW )=48.772     E(CDIH)=66.441     E(NOE )=22.874     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1663.734        E(kin)=768.584       temperature=958.536    |
 | Etotal =895.150    grad(E)=65.137     E(BOND)=253.770    E(ANGL)=401.129    |
 | E(IMPR)=90.167     E(VDW )=49.302     E(CDIH)=75.152     E(NOE )=25.629     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1640.809        E(kin)=793.210       temperature=989.248    |
 | Etotal =847.598    grad(E)=61.248     E(BOND)=264.604    E(ANGL)=360.396    |
 | E(IMPR)=79.629     E(VDW )=46.310     E(CDIH)=58.175     E(NOE )=38.485     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1648.677        E(kin)=777.224       temperature=969.311    |
 | Etotal =871.454    grad(E)=63.600     E(BOND)=235.800    E(ANGL)=407.274    |
 | E(IMPR)=94.554     E(VDW )=42.992     E(CDIH)=62.776     E(NOE )=28.057     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1665.500        E(kin)=795.348       temperature=991.914    |
 | Etotal =870.151    grad(E)=62.201     E(BOND)=239.614    E(ANGL)=368.559    |
 | E(IMPR)=107.643    E(VDW )=45.319     E(CDIH)=76.549     E(NOE )=32.468     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1672.620        E(kin)=812.680       temperature=1013.529   |
 | Etotal =859.940    grad(E)=63.937     E(BOND)=258.071    E(ANGL)=375.961    |
 | E(IMPR)=96.456     E(VDW )=41.684     E(CDIH)=65.143     E(NOE )=22.624     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1643.927        E(kin)=771.188       temperature=961.784    |
 | Etotal =872.738    grad(E)=62.360     E(BOND)=269.986    E(ANGL)=380.000    |
 | E(IMPR)=93.334     E(VDW )=36.421     E(CDIH)=62.560     E(NOE )=30.436     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1611.685        E(kin)=837.836       temperature=1044.903   |
 | Etotal =773.849    grad(E)=60.522     E(BOND)=239.225    E(ANGL)=346.685    |
 | E(IMPR)=71.089     E(VDW )=35.493     E(CDIH)=49.864     E(NOE )=31.492     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1633.824        E(kin)=777.189       temperature=969.268    |
 | Etotal =856.635    grad(E)=62.328     E(BOND)=230.748    E(ANGL)=403.430    |
 | E(IMPR)=83.673     E(VDW )=33.233     E(CDIH)=55.127     E(NOE )=50.423     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1634.062        E(kin)=824.815       temperature=1028.663   |
 | Etotal =809.247    grad(E)=58.650     E(BOND)=218.989    E(ANGL)=371.425    |
 | E(IMPR)=91.961     E(VDW )=29.849     E(CDIH)=54.534     E(NOE )=42.489     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1640.022        E(kin)=795.815       temperature=992.496    |
 | Etotal =844.208    grad(E)=63.924     E(BOND)=267.932    E(ANGL)=370.531    |
 | E(IMPR)=81.839     E(VDW )=27.577     E(CDIH)=56.061     E(NOE )=40.269     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1696.663        E(kin)=808.153       temperature=1007.884   |
 | Etotal =888.510    grad(E)=62.554     E(BOND)=261.766    E(ANGL)=395.884    |
 | E(IMPR)=97.295     E(VDW )=23.680     E(CDIH)=60.616     E(NOE )=49.269     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1658.527        E(kin)=811.339       temperature=1011.858   |
 | Etotal =847.188    grad(E)=62.466     E(BOND)=228.454    E(ANGL)=403.366    |
 | E(IMPR)=99.895     E(VDW )=22.952     E(CDIH)=60.359     E(NOE )=32.162     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1632.045        E(kin)=789.414       temperature=984.513    |
 | Etotal =842.631    grad(E)=63.072     E(BOND)=239.161    E(ANGL)=393.999    |
 | E(IMPR)=86.678     E(VDW )=22.908     E(CDIH)=61.080     E(NOE )=38.805     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1587.496        E(kin)=818.079       temperature=1020.263   |
 | Etotal =769.418    grad(E)=64.964     E(BOND)=242.970    E(ANGL)=342.553    |
 | E(IMPR)=62.026     E(VDW )=22.190     E(CDIH)=74.254     E(NOE )=25.423     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1573.170        E(kin)=766.103       temperature=955.441    |
 | Etotal =807.067    grad(E)=61.796     E(BOND)=249.491    E(ANGL)=348.937    |
 | E(IMPR)=87.271     E(VDW )=24.104     E(CDIH)=78.146     E(NOE )=19.118     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1576.596        E(kin)=808.731       temperature=1008.604   |
 | Etotal =767.865    grad(E)=61.904     E(BOND)=258.439    E(ANGL)=297.293    |
 | E(IMPR)=104.800    E(VDW )=23.408     E(CDIH)=70.682     E(NOE )=13.243     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1581.454        E(kin)=790.973       temperature=986.458    |
 | Etotal =790.481    grad(E)=60.911     E(BOND)=217.729    E(ANGL)=384.694    |
 | E(IMPR)=89.198     E(VDW )=21.764     E(CDIH)=55.764     E(NOE )=21.332     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1581.967        E(kin)=794.280       temperature=990.583    |
 | Etotal =787.687    grad(E)=62.039     E(BOND)=224.077    E(ANGL)=356.741    |
 | E(IMPR)=93.164     E(VDW )=22.342     E(CDIH)=56.239     E(NOE )=35.124     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1587.231        E(kin)=777.022       temperature=969.058    |
 | Etotal =810.210    grad(E)=64.243     E(BOND)=261.710    E(ANGL)=320.205    |
 | E(IMPR)=112.871    E(VDW )=24.355     E(CDIH)=55.558     E(NOE )=35.510     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1607.008        E(kin)=793.014       temperature=989.003    |
 | Etotal =813.994    grad(E)=60.141     E(BOND)=235.645    E(ANGL)=391.754    |
 | E(IMPR)=83.844     E(VDW )=25.447     E(CDIH)=52.891     E(NOE )=24.414     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1600.799        E(kin)=766.307       temperature=955.696    |
 | Etotal =834.492    grad(E)=60.124     E(BOND)=250.264    E(ANGL)=392.575    |
 | E(IMPR)=89.171     E(VDW )=25.002     E(CDIH)=49.601     E(NOE )=27.878     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1563.933        E(kin)=775.835       temperature=967.579    |
 | Etotal =788.098    grad(E)=63.582     E(BOND)=262.814    E(ANGL)=343.680    |
 | E(IMPR)=94.400     E(VDW )=24.736     E(CDIH)=39.345     E(NOE )=23.123     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1590.015        E(kin)=838.993       temperature=1046.346   |
 | Etotal =751.021    grad(E)=63.253     E(BOND)=249.720    E(ANGL)=336.078    |
 | E(IMPR)=77.315     E(VDW )=22.665     E(CDIH)=36.293     E(NOE )=28.952     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1583.900        E(kin)=782.682       temperature=976.118    |
 | Etotal =801.217    grad(E)=61.686     E(BOND)=226.445    E(ANGL)=373.752    |
 | E(IMPR)=112.485    E(VDW )=20.994     E(CDIH)=38.882     E(NOE )=28.659     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1603.933        E(kin)=818.196       temperature=1020.409   |
 | Etotal =785.737    grad(E)=62.728     E(BOND)=258.162    E(ANGL)=329.098    |
 | E(IMPR)=100.715    E(VDW )=18.529     E(CDIH)=49.930     E(NOE )=29.303     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1600.231        E(kin)=790.920       temperature=986.392    |
 | Etotal =809.311    grad(E)=63.745     E(BOND)=236.928    E(ANGL)=408.920    |
 | E(IMPR)=73.535     E(VDW )=17.048     E(CDIH)=55.432     E(NOE )=17.448     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1594.615        E(kin)=822.477       temperature=1025.748   |
 | Etotal =772.137    grad(E)=61.796     E(BOND)=253.286    E(ANGL)=357.100    |
 | E(IMPR)=94.049     E(VDW )=17.165     E(CDIH)=36.411     E(NOE )=14.127     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1563.553        E(kin)=801.147       temperature=999.146    |
 | Etotal =762.406    grad(E)=63.266     E(BOND)=258.968    E(ANGL)=352.883    |
 | E(IMPR)=70.569     E(VDW )=16.573     E(CDIH)=35.626     E(NOE )=27.787     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1543.974        E(kin)=779.920       temperature=972.673    |
 | Etotal =764.054    grad(E)=63.862     E(BOND)=271.244    E(ANGL)=341.377    |
 | E(IMPR)=66.858     E(VDW )=19.269     E(CDIH)=34.482     E(NOE )=30.824     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1569.540        E(kin)=829.883       temperature=1034.984   |
 | Etotal =739.657    grad(E)=61.580     E(BOND)=223.796    E(ANGL)=346.064    |
 | E(IMPR)=78.444     E(VDW )=21.418     E(CDIH)=40.000     E(NOE )=29.933     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1597.793        E(kin)=801.226       temperature=999.245    |
 | Etotal =796.567    grad(E)=64.350     E(BOND)=269.321    E(ANGL)=376.718    |
 | E(IMPR)=71.571     E(VDW )=21.842     E(CDIH)=35.427     E(NOE )=21.689     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1628.628        E(kin)=780.583       temperature=973.500    |
 | Etotal =848.044    grad(E)=66.889     E(BOND)=286.464    E(ANGL)=353.811    |
 | E(IMPR)=99.623     E(VDW )=23.703     E(CDIH)=42.200     E(NOE )=42.243     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1664.923        E(kin)=849.725       temperature=1059.730   |
 | Etotal =815.198    grad(E)=62.202     E(BOND)=227.897    E(ANGL)=395.403    |
 | E(IMPR)=79.092     E(VDW )=22.756     E(CDIH)=44.235     E(NOE )=45.815     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1632.912        E(kin)=770.638       temperature=961.097    |
 | Etotal =862.274    grad(E)=64.511     E(BOND)=270.368    E(ANGL)=400.153    |
 | E(IMPR)=87.740     E(VDW )=20.306     E(CDIH)=45.785     E(NOE )=37.922     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1590.514        E(kin)=834.734       temperature=1041.035   |
 | Etotal =755.780    grad(E)=63.625     E(BOND)=250.465    E(ANGL)=331.680    |
 | E(IMPR)=81.505     E(VDW )=19.749     E(CDIH)=55.235     E(NOE )=17.145     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1566.658        E(kin)=804.787       temperature=1003.686   |
 | Etotal =761.871    grad(E)=60.250     E(BOND)=225.388    E(ANGL)=358.608    |
 | E(IMPR)=93.803     E(VDW )=18.917     E(CDIH)=47.944     E(NOE )=17.212     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1568.879        E(kin)=820.393       temperature=1023.148   |
 | Etotal =748.486    grad(E)=64.244     E(BOND)=275.097    E(ANGL)=335.337    |
 | E(IMPR)=77.722     E(VDW )=17.664     E(CDIH)=32.705     E(NOE )=9.961      |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1562.104        E(kin)=779.608       temperature=972.284    |
 | Etotal =782.496    grad(E)=61.399     E(BOND)=262.942    E(ANGL)=366.380    |
 | E(IMPR)=72.431     E(VDW )=17.461     E(CDIH)=40.262     E(NOE )=23.020     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1595.938        E(kin)=797.085       temperature=994.080    |
 | Etotal =798.853    grad(E)=63.615     E(BOND)=265.572    E(ANGL)=365.603    |
 | E(IMPR)=78.334     E(VDW )=20.069     E(CDIH)=45.409     E(NOE )=23.867     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1610.663        E(kin)=803.407       temperature=1001.965   |
 | Etotal =807.256    grad(E)=63.256     E(BOND)=254.591    E(ANGL)=367.734    |
 | E(IMPR)=93.600     E(VDW )=23.959     E(CDIH)=48.226     E(NOE )=19.146     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1596.116        E(kin)=774.710       temperature=966.175    |
 | Etotal =821.406    grad(E)=64.950     E(BOND)=276.608    E(ANGL)=346.117    |
 | E(IMPR)=97.551     E(VDW )=26.408     E(CDIH)=40.321     E(NOE )=34.402     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1608.564        E(kin)=804.919       temperature=1003.851   |
 | Etotal =803.645    grad(E)=62.758     E(BOND)=273.933    E(ANGL)=373.691    |
 | E(IMPR)=63.376     E(VDW )=27.344     E(CDIH)=44.648     E(NOE )=20.654     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1599.212        E(kin)=784.463       temperature=978.339    |
 | Etotal =814.749    grad(E)=63.373     E(BOND)=246.512    E(ANGL)=391.199    |
 | E(IMPR)=81.670     E(VDW )=26.402     E(CDIH)=33.220     E(NOE )=35.745     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1600.779        E(kin)=791.750       temperature=987.426    |
 | Etotal =809.029    grad(E)=60.612     E(BOND)=244.398    E(ANGL)=392.253    |
 | E(IMPR)=98.733     E(VDW )=26.533     E(CDIH)=26.451     E(NOE )=20.661     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1603.136        E(kin)=808.634       temperature=1008.484   |
 | Etotal =794.501    grad(E)=61.526     E(BOND)=230.536    E(ANGL)=415.594    |
 | E(IMPR)=76.242     E(VDW )=24.606     E(CDIH)=30.266     E(NOE )=17.257     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1565.413        E(kin)=814.237       temperature=1015.472   |
 | Etotal =751.176    grad(E)=59.489     E(BOND)=247.290    E(ANGL)=354.072    |
 | E(IMPR)=76.151     E(VDW )=22.565     E(CDIH)=29.749     E(NOE )=21.349     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1556.283        E(kin)=801.511       temperature=999.601    |
 | Etotal =754.772    grad(E)=61.729     E(BOND)=264.164    E(ANGL)=332.317    |
 | E(IMPR)=64.522     E(VDW )=21.164     E(CDIH)=44.997     E(NOE )=27.608     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1579.958        E(kin)=789.436       temperature=984.540    |
 | Etotal =790.523    grad(E)=60.842     E(BOND)=267.640    E(ANGL)=358.756    |
 | E(IMPR)=69.139     E(VDW )=17.587     E(CDIH)=58.468     E(NOE )=18.932     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1577.429        E(kin)=778.113       temperature=970.419    |
 | Etotal =799.316    grad(E)=63.141     E(BOND)=228.345    E(ANGL)=397.365    |
 | E(IMPR)=69.691     E(VDW )=16.035     E(CDIH)=64.089     E(NOE )=23.791     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1585.482        E(kin)=770.352       temperature=960.740    |
 | Etotal =815.130    grad(E)=64.044     E(BOND)=236.695    E(ANGL)=412.019    |
 | E(IMPR)=91.044     E(VDW )=15.811     E(CDIH)=37.642     E(NOE )=21.919     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1568.147        E(kin)=785.244       temperature=979.312    |
 | Etotal =782.903    grad(E)=60.357     E(BOND)=233.982    E(ANGL)=390.442    |
 | E(IMPR)=74.374     E(VDW )=17.116     E(CDIH)=32.093     E(NOE )=34.896     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1589.452        E(kin)=768.798       temperature=958.802    |
 | Etotal =820.654    grad(E)=61.432     E(BOND)=253.497    E(ANGL)=396.757    |
 | E(IMPR)=83.461     E(VDW )=17.415     E(CDIH)=42.484     E(NOE )=27.040     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1636.581        E(kin)=831.778       temperature=1037.348   |
 | Etotal =804.803    grad(E)=63.505     E(BOND)=246.234    E(ANGL)=368.470    |
 | E(IMPR)=82.524     E(VDW )=17.015     E(CDIH)=66.258     E(NOE )=24.301     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1602.160        E(kin)=806.982       temperature=1006.424   |
 | Etotal =795.178    grad(E)=60.842     E(BOND)=200.186    E(ANGL)=404.262    |
 | E(IMPR)=104.118    E(VDW )=14.262     E(CDIH)=48.847     E(NOE )=23.504     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1602.318        E(kin)=763.355       temperature=952.014    |
 | Etotal =838.963    grad(E)=64.293     E(BOND)=254.496    E(ANGL)=412.739    |
 | E(IMPR)=85.013     E(VDW )=14.139     E(CDIH)=50.269     E(NOE )=22.307     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1577.211        E(kin)=820.015       temperature=1022.677   |
 | Etotal =757.196    grad(E)=60.916     E(BOND)=242.856    E(ANGL)=342.219    |
 | E(IMPR)=87.568     E(VDW )=14.445     E(CDIH)=48.986     E(NOE )=21.122     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1608.078        E(kin)=783.122       temperature=976.666    |
 | Etotal =824.957    grad(E)=66.427     E(BOND)=253.639    E(ANGL)=393.899    |
 | E(IMPR)=88.790     E(VDW )=14.442     E(CDIH)=53.291     E(NOE )=20.895     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1604.417        E(kin)=804.050       temperature=1002.766   |
 | Etotal =800.367    grad(E)=62.391     E(BOND)=251.324    E(ANGL)=381.958    |
 | E(IMPR)=72.478     E(VDW )=17.138     E(CDIH)=56.272     E(NOE )=21.197     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1612.147        E(kin)=817.655       temperature=1019.734   |
 | Etotal =794.492    grad(E)=61.147     E(BOND)=236.719    E(ANGL)=386.456    |
 | E(IMPR)=75.837     E(VDW )=17.054     E(CDIH)=58.082     E(NOE )=20.343     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1608.978        E(kin)=821.978       temperature=1025.126   |
 | Etotal =787.000    grad(E)=61.568     E(BOND)=238.515    E(ANGL)=385.133    |
 | E(IMPR)=78.009     E(VDW )=17.477     E(CDIH)=52.062     E(NOE )=15.804     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1604.063        E(kin)=811.271       temperature=1011.773   |
 | Etotal =792.792    grad(E)=64.399     E(BOND)=283.032    E(ANGL)=349.394    |
 | E(IMPR)=80.036     E(VDW )=18.272     E(CDIH)=48.329     E(NOE )=13.730     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1581.565        E(kin)=811.003       temperature=1011.438   |
 | Etotal =770.562    grad(E)=63.035     E(BOND)=277.227    E(ANGL)=333.665    |
 | E(IMPR)=73.700     E(VDW )=19.108     E(CDIH)=49.865     E(NOE )=16.998     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1572.735        E(kin)=787.967       temperature=982.709    |
 | Etotal =784.768    grad(E)=63.162     E(BOND)=254.340    E(ANGL)=358.817    |
 | E(IMPR)=89.767     E(VDW )=19.192     E(CDIH)=46.951     E(NOE )=15.702     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1576.523        E(kin)=817.646       temperature=1019.723   |
 | Etotal =758.877    grad(E)=62.096     E(BOND)=247.481    E(ANGL)=353.267    |
 | E(IMPR)=85.447     E(VDW )=18.930     E(CDIH)=43.742     E(NOE )=10.009     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1581.639        E(kin)=806.518       temperature=1005.845   |
 | Etotal =775.121    grad(E)=60.839     E(BOND)=256.958    E(ANGL)=364.664    |
 | E(IMPR)=78.194     E(VDW )=19.672     E(CDIH)=43.824     E(NOE )=11.808     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1584.135        E(kin)=795.755       temperature=992.421    |
 | Etotal =788.380    grad(E)=63.824     E(BOND)=268.466    E(ANGL)=368.834    |
 | E(IMPR)=79.670     E(VDW )=18.132     E(CDIH)=37.997     E(NOE )=15.281     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1576.622        E(kin)=847.071       temperature=1056.420   |
 | Etotal =729.551    grad(E)=59.469     E(BOND)=253.891    E(ANGL)=322.049    |
 | E(IMPR)=83.902     E(VDW )=17.957     E(CDIH)=35.348     E(NOE )=16.405     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1585.413        E(kin)=789.735       temperature=984.913    |
 | Etotal =795.678    grad(E)=62.068     E(BOND)=270.966    E(ANGL)=366.179    |
 | E(IMPR)=87.093     E(VDW )=17.944     E(CDIH)=35.907     E(NOE )=17.589     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1564.990        E(kin)=829.578       temperature=1034.604   |
 | Etotal =735.412    grad(E)=62.690     E(BOND)=248.981    E(ANGL)=327.025    |
 | E(IMPR)=86.063     E(VDW )=16.766     E(CDIH)=27.712     E(NOE )=28.865     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1584.484        E(kin)=732.912       temperature=914.047    |
 | Etotal =851.573    grad(E)=65.041     E(BOND)=282.652    E(ANGL)=400.993    |
 | E(IMPR)=91.190     E(VDW )=16.319     E(CDIH)=34.392     E(NOE )=26.027     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1604.927        E(kin)=805.814       temperature=1004.967   |
 | Etotal =799.112    grad(E)=64.226     E(BOND)=244.906    E(ANGL)=430.097    |
 | E(IMPR)=61.754     E(VDW )=15.982     E(CDIH)=31.637     E(NOE )=14.736     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1601.982        E(kin)=807.699       temperature=1007.318   |
 | Etotal =794.282    grad(E)=63.502     E(BOND)=263.201    E(ANGL)=365.353    |
 | E(IMPR)=95.487     E(VDW )=17.728     E(CDIH)=25.127     E(NOE )=27.386     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1609.429        E(kin)=823.866       temperature=1027.480   |
 | Etotal =785.563    grad(E)=59.683     E(BOND)=234.495    E(ANGL)=371.562    |
 | E(IMPR)=113.351    E(VDW )=17.654     E(CDIH)=27.745     E(NOE )=20.757     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1608.239        E(kin)=841.031       temperature=1048.888   |
 | Etotal =767.208    grad(E)=61.939     E(BOND)=245.412    E(ANGL)=364.776    |
 | E(IMPR)=78.766     E(VDW )=18.044     E(CDIH)=34.691     E(NOE )=25.520     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1608.781        E(kin)=809.130       temperature=1009.103   |
 | Etotal =799.651    grad(E)=62.860     E(BOND)=256.550    E(ANGL)=389.647    |
 | E(IMPR)=70.738     E(VDW )=18.239     E(CDIH)=50.527     E(NOE )=13.950     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1616.949        E(kin)=776.319       temperature=968.182    |
 | Etotal =840.630    grad(E)=65.116     E(BOND)=290.859    E(ANGL)=394.253    |
 | E(IMPR)=77.909     E(VDW )=19.923     E(CDIH)=43.247     E(NOE )=14.439     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1613.939        E(kin)=782.696       temperature=976.135    |
 | Etotal =831.243    grad(E)=62.995     E(BOND)=231.990    E(ANGL)=423.621    |
 | E(IMPR)=91.401     E(VDW )=21.776     E(CDIH)=43.196     E(NOE )=19.259     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1612.490        E(kin)=815.707       temperature=1017.304   |
 | Etotal =796.784    grad(E)=64.465     E(BOND)=248.414    E(ANGL)=385.779    |
 | E(IMPR)=86.979     E(VDW )=22.994     E(CDIH)=37.189     E(NOE )=15.429     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1567.127        E(kin)=797.278       temperature=994.321    |
 | Etotal =769.849    grad(E)=65.336     E(BOND)=265.308    E(ANGL)=353.953    |
 | E(IMPR)=72.673     E(VDW )=25.803     E(CDIH)=26.778     E(NOE )=25.333     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1574.752        E(kin)=807.034       temperature=1006.488   |
 | Etotal =767.718    grad(E)=64.727     E(BOND)=253.648    E(ANGL)=374.539    |
 | E(IMPR)=65.868     E(VDW )=25.825     E(CDIH)=30.914     E(NOE )=16.923     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1588.134        E(kin)=805.183       temperature=1004.180   |
 | Etotal =782.951    grad(E)=63.810     E(BOND)=270.507    E(ANGL)=361.859    |
 | E(IMPR)=70.892     E(VDW )=26.552     E(CDIH)=37.802     E(NOE )=15.340     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1605.995        E(kin)=803.310       temperature=1001.844   |
 | Etotal =802.685    grad(E)=64.667     E(BOND)=263.759    E(ANGL)=373.197    |
 | E(IMPR)=83.619     E(VDW )=25.215     E(CDIH)=38.996     E(NOE )=17.900     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1578.476        E(kin)=807.395       temperature=1006.938   |
 | Etotal =771.081    grad(E)=63.471     E(BOND)=245.285    E(ANGL)=372.651    |
 | E(IMPR)=64.238     E(VDW )=24.632     E(CDIH)=46.343     E(NOE )=17.932     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1585.042        E(kin)=752.328       temperature=938.262    |
 | Etotal =832.714    grad(E)=65.088     E(BOND)=247.218    E(ANGL)=411.525    |
 | E(IMPR)=85.388     E(VDW )=23.446     E(CDIH)=43.574     E(NOE )=21.564     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1584.702        E(kin)=762.128       temperature=950.484    |
 | Etotal =822.574    grad(E)=66.250     E(BOND)=268.647    E(ANGL)=375.497    |
 | E(IMPR)=89.242     E(VDW )=25.044     E(CDIH)=42.138     E(NOE )=22.005     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1623.302        E(kin)=832.530       temperature=1038.285   |
 | Etotal =790.772    grad(E)=63.002     E(BOND)=242.499    E(ANGL)=354.744    |
 | E(IMPR)=99.536     E(VDW )=24.023     E(CDIH)=47.345     E(NOE )=22.626     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1614.546        E(kin)=811.651       temperature=1012.246   |
 | Etotal =802.895    grad(E)=65.876     E(BOND)=262.742    E(ANGL)=366.385    |
 | E(IMPR)=86.098     E(VDW )=22.683     E(CDIH)=37.745     E(NOE )=27.242     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1618.830        E(kin)=806.387       temperature=1005.681   |
 | Etotal =812.443    grad(E)=65.366     E(BOND)=271.772    E(ANGL)=391.616    |
 | E(IMPR)=66.082     E(VDW )=20.695     E(CDIH)=36.943     E(NOE )=25.335     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1581.967        E(kin)=815.507       temperature=1017.055   |
 | Etotal =766.460    grad(E)=62.761     E(BOND)=254.256    E(ANGL)=351.445    |
 | E(IMPR)=84.531     E(VDW )=18.313     E(CDIH)=33.888     E(NOE )=24.026     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1606.660        E(kin)=842.847       temperature=1051.152   |
 | Etotal =763.814    grad(E)=62.393     E(BOND)=240.887    E(ANGL)=339.227    |
 | E(IMPR)=91.080     E(VDW )=17.729     E(CDIH)=42.091     E(NOE )=32.799     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1628.778        E(kin)=832.946       temperature=1038.804   |
 | Etotal =795.832    grad(E)=62.747     E(BOND)=263.138    E(ANGL)=349.527    |
 | E(IMPR)=91.992     E(VDW )=16.635     E(CDIH)=50.185     E(NOE )=24.355     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1604.575        E(kin)=835.790       temperature=1042.352   |
 | Etotal =768.784    grad(E)=63.692     E(BOND)=245.363    E(ANGL)=358.596    |
 | E(IMPR)=90.562     E(VDW )=17.626     E(CDIH)=40.094     E(NOE )=16.544     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1594.411        E(kin)=805.437       temperature=1004.496   |
 | Etotal =788.975    grad(E)=65.108     E(BOND)=248.261    E(ANGL)=375.176    |
 | E(IMPR)=96.172     E(VDW )=17.927     E(CDIH)=27.273     E(NOE )=24.166     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1600.785        E(kin)=781.375       temperature=974.488    |
 | Etotal =819.409    grad(E)=66.014     E(BOND)=284.792    E(ANGL)=370.561    |
 | E(IMPR)=90.506     E(VDW )=16.266     E(CDIH)=35.576     E(NOE )=21.708     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1605.154        E(kin)=801.839       temperature=1000.009   |
 | Etotal =803.314    grad(E)=65.973     E(BOND)=270.284    E(ANGL)=390.914    |
 | E(IMPR)=57.717     E(VDW )=17.029     E(CDIH)=51.341     E(NOE )=16.029     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1596.067        E(kin)=825.975       temperature=1030.110   |
 | Etotal =770.092    grad(E)=64.437     E(BOND)=251.054    E(ANGL)=372.644    |
 | E(IMPR)=57.073     E(VDW )=20.116     E(CDIH)=47.378     E(NOE )=21.827     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1624.992        E(kin)=815.407       temperature=1016.930   |
 | Etotal =809.585    grad(E)=70.487     E(BOND)=299.012    E(ANGL)=361.783    |
 | E(IMPR)=67.470     E(VDW )=18.355     E(CDIH)=39.258     E(NOE )=23.709     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1574.799        E(kin)=828.833       temperature=1033.675   |
 | Etotal =745.966    grad(E)=64.915     E(BOND)=238.882    E(ANGL)=352.003    |
 | E(IMPR)=87.717     E(VDW )=16.461     E(CDIH)=32.244     E(NOE )=18.660     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1596.798        E(kin)=818.198       temperature=1020.412   |
 | Etotal =778.599    grad(E)=64.317     E(BOND)=276.070    E(ANGL)=346.842    |
 | E(IMPR)=96.744     E(VDW )=16.954     E(CDIH)=33.594     E(NOE )=8.396      |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1597.226        E(kin)=781.126       temperature=974.177    |
 | Etotal =816.100    grad(E)=63.808     E(BOND)=267.684    E(ANGL)=378.923    |
 | E(IMPR)=96.935     E(VDW )=18.916     E(CDIH)=41.992     E(NOE )=11.651     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1602.210        E(kin)=830.249       temperature=1035.440   |
 | Etotal =771.961    grad(E)=65.243     E(BOND)=257.763    E(ANGL)=364.409    |
 | E(IMPR)=79.910     E(VDW )=19.250     E(CDIH)=35.389     E(NOE )=15.240     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1592.563        E(kin)=809.883       temperature=1010.042   |
 | Etotal =782.680    grad(E)=66.113     E(BOND)=253.421    E(ANGL)=373.688    |
 | E(IMPR)=82.214     E(VDW )=18.628     E(CDIH)=33.134     E(NOE )=21.595     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1608.429        E(kin)=809.920       temperature=1010.088   |
 | Etotal =798.509    grad(E)=63.991     E(BOND)=245.429    E(ANGL)=386.687    |
 | E(IMPR)=94.967     E(VDW )=21.385     E(CDIH)=25.569     E(NOE )=24.473     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1588.865        E(kin)=816.493       temperature=1018.284   |
 | Etotal =772.373    grad(E)=63.912     E(BOND)=260.403    E(ANGL)=346.097    |
 | E(IMPR)=88.601     E(VDW )=21.450     E(CDIH)=25.153     E(NOE )=30.669     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1587.260        E(kin)=826.222       temperature=1030.418   |
 | Etotal =761.038    grad(E)=62.858     E(BOND)=226.296    E(ANGL)=369.066    |
 | E(IMPR)=87.032     E(VDW )=23.814     E(CDIH)=32.023     E(NOE )=22.807     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1619.980        E(kin)=796.623       temperature=993.504    |
 | Etotal =823.357    grad(E)=64.648     E(BOND)=271.327    E(ANGL)=376.001    |
 | E(IMPR)=97.716     E(VDW )=26.697     E(CDIH)=33.822     E(NOE )=17.794     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1602.208        E(kin)=766.025       temperature=955.344    |
 | Etotal =836.183    grad(E)=67.035     E(BOND)=248.651    E(ANGL)=419.104    |
 | E(IMPR)=75.087     E(VDW )=25.768     E(CDIH)=41.022     E(NOE )=26.551     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1628.378        E(kin)=765.463       temperature=954.643    |
 | Etotal =862.915    grad(E)=68.282     E(BOND)=275.345    E(ANGL)=399.933    |
 | E(IMPR)=103.075    E(VDW )=23.345     E(CDIH)=40.277     E(NOE )=20.941     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1589.055        E(kin)=883.770       temperature=1102.189   |
 | Etotal =705.285    grad(E)=62.606     E(BOND)=263.033    E(ANGL)=308.923    |
 | E(IMPR)=61.034     E(VDW )=19.388     E(CDIH)=23.873     E(NOE )=29.034     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1584.401        E(kin)=832.293       temperature=1037.989   |
 | Etotal =752.109    grad(E)=64.943     E(BOND)=263.201    E(ANGL)=357.685    |
 | E(IMPR)=68.518     E(VDW )=19.252     E(CDIH)=23.423     E(NOE )=20.030     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1592.513        E(kin)=778.045       temperature=970.335    |
 | Etotal =814.467    grad(E)=63.797     E(BOND)=267.844    E(ANGL)=395.483    |
 | E(IMPR)=81.622     E(VDW )=20.226     E(CDIH)=34.153     E(NOE )=15.140     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1602.820        E(kin)=801.799       temperature=999.959    |
 | Etotal =801.021    grad(E)=67.883     E(BOND)=315.766    E(ANGL)=328.572    |
 | E(IMPR)=85.728     E(VDW )=19.513     E(CDIH)=29.251     E(NOE )=22.192     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1605.927        E(kin)=834.578       temperature=1040.839   |
 | Etotal =771.349    grad(E)=62.810     E(BOND)=247.024    E(ANGL)=384.288    |
 | E(IMPR)=68.373     E(VDW )=19.555     E(CDIH)=30.512     E(NOE )=21.598     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1596.618        E(kin)=797.959       temperature=995.170    |
 | Etotal =798.659    grad(E)=65.213     E(BOND)=311.616    E(ANGL)=349.260    |
 | E(IMPR)=70.335     E(VDW )=18.856     E(CDIH)=30.579     E(NOE )=18.014     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1570.786        E(kin)=824.041       temperature=1027.699   |
 | Etotal =746.744    grad(E)=65.640     E(BOND)=261.304    E(ANGL)=349.288    |
 | E(IMPR)=72.775     E(VDW )=17.391     E(CDIH)=30.785     E(NOE )=15.201     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1565.340        E(kin)=805.378       temperature=1004.423   |
 | Etotal =759.962    grad(E)=65.511     E(BOND)=272.240    E(ANGL)=347.253    |
 | E(IMPR)=69.464     E(VDW )=16.169     E(CDIH)=39.054     E(NOE )=15.782     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1621.028        E(kin)=793.477       temperature=989.581    |
 | Etotal =827.550    grad(E)=65.614     E(BOND)=292.821    E(ANGL)=377.475    |
 | E(IMPR)=74.334     E(VDW )=16.443     E(CDIH)=38.341     E(NOE )=28.137     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1598.523        E(kin)=815.817       temperature=1017.441   |
 | Etotal =782.706    grad(E)=64.310     E(BOND)=275.283    E(ANGL)=349.705    |
 | E(IMPR)=85.869     E(VDW )=17.757     E(CDIH)=33.195     E(NOE )=20.897     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1592.694        E(kin)=779.529       temperature=972.185    |
 | Etotal =813.166    grad(E)=65.985     E(BOND)=293.989    E(ANGL)=388.910    |
 | E(IMPR)=65.900     E(VDW )=17.980     E(CDIH)=31.785     E(NOE )=14.602     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1605.733        E(kin)=805.931       temperature=1005.112   |
 | Etotal =799.803    grad(E)=69.198     E(BOND)=256.639    E(ANGL)=399.039    |
 | E(IMPR)=65.179     E(VDW )=19.611     E(CDIH)=40.438     E(NOE )=18.896     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1598.101        E(kin)=826.873       temperature=1031.230   |
 | Etotal =771.228    grad(E)=65.563     E(BOND)=264.622    E(ANGL)=350.884    |
 | E(IMPR)=77.538     E(VDW )=19.008     E(CDIH)=44.601     E(NOE )=14.575     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1602.164        E(kin)=805.484       temperature=1004.555   |
 | Etotal =796.680    grad(E)=66.126     E(BOND)=248.539    E(ANGL)=381.022    |
 | E(IMPR)=82.519     E(VDW )=20.427     E(CDIH)=51.833     E(NOE )=12.341     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1603.186        E(kin)=834.003       temperature=1040.123   |
 | Etotal =769.183    grad(E)=62.754     E(BOND)=255.834    E(ANGL)=340.518    |
 | E(IMPR)=95.268     E(VDW )=20.234     E(CDIH)=31.219     E(NOE )=26.110     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1610.165        E(kin)=769.118       temperature=959.202    |
 | Etotal =841.046    grad(E)=67.070     E(BOND)=296.480    E(ANGL)=377.007    |
 | E(IMPR)=92.820     E(VDW )=20.433     E(CDIH)=33.415     E(NOE )=20.891     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1605.801        E(kin)=806.280       temperature=1005.548   |
 | Etotal =799.521    grad(E)=64.056     E(BOND)=269.894    E(ANGL)=377.492    |
 | E(IMPR)=84.739     E(VDW )=19.241     E(CDIH)=26.567     E(NOE )=21.588     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1591.489        E(kin)=769.557       temperature=959.750    |
 | Etotal =821.931    grad(E)=66.703     E(BOND)=266.868    E(ANGL)=378.936    |
 | E(IMPR)=100.446    E(VDW )=21.358     E(CDIH)=30.876     E(NOE )=23.447     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1630.658        E(kin)=823.981       temperature=1027.624   |
 | Etotal =806.677    grad(E)=66.581     E(BOND)=268.594    E(ANGL)=373.335    |
 | E(IMPR)=91.171     E(VDW )=21.963     E(CDIH)=36.630     E(NOE )=14.984     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1606.043        E(kin)=784.029       temperature=977.798    |
 | Etotal =822.014    grad(E)=65.691     E(BOND)=263.423    E(ANGL)=389.055    |
 | E(IMPR)=92.831     E(VDW )=19.569     E(CDIH)=42.279     E(NOE )=14.856     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1592.628        E(kin)=814.507       temperature=1015.808   |
 | Etotal =778.121    grad(E)=65.957     E(BOND)=280.919    E(ANGL)=332.475    |
 | E(IMPR)=71.123     E(VDW )=19.604     E(CDIH)=42.641     E(NOE )=31.358     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1582.386        E(kin)=795.484       temperature=992.084    |
 | Etotal =786.902    grad(E)=62.995     E(BOND)=248.655    E(ANGL)=349.486    |
 | E(IMPR)=94.342     E(VDW )=21.158     E(CDIH)=53.512     E(NOE )=19.749     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1640.592        E(kin)=806.810       temperature=1006.209   |
 | Etotal =833.782    grad(E)=67.143     E(BOND)=312.215    E(ANGL)=347.088    |
 | E(IMPR)=78.776     E(VDW )=20.972     E(CDIH)=49.284     E(NOE )=25.447     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1610.716        E(kin)=822.697       temperature=1026.022   |
 | Etotal =788.019    grad(E)=65.038     E(BOND)=247.273    E(ANGL)=373.909    |
 | E(IMPR)=84.452     E(VDW )=21.850     E(CDIH)=39.080     E(NOE )=21.455     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1586.444        E(kin)=840.749       temperature=1048.535   |
 | Etotal =745.695    grad(E)=62.676     E(BOND)=230.989    E(ANGL)=347.262    |
 | E(IMPR)=74.440     E(VDW )=19.725     E(CDIH)=37.999     E(NOE )=35.281     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1596.866        E(kin)=831.721       temperature=1037.277   |
 | Etotal =765.145    grad(E)=63.772     E(BOND)=265.594    E(ANGL)=354.575    |
 | E(IMPR)=78.652     E(VDW )=16.624     E(CDIH)=29.350     E(NOE )=20.350     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1576.803        E(kin)=794.770       temperature=991.194    |
 | Etotal =782.032    grad(E)=66.543     E(BOND)=297.389    E(ANGL)=341.976    |
 | E(IMPR)=58.068     E(VDW )=15.518     E(CDIH)=44.218     E(NOE )=24.863     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1594.493        E(kin)=819.715       temperature=1022.303   |
 | Etotal =774.778    grad(E)=67.310     E(BOND)=271.865    E(ANGL)=344.330    |
 | E(IMPR)=69.308     E(VDW )=14.737     E(CDIH)=47.135     E(NOE )=27.404     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1582.871        E(kin)=806.798       temperature=1006.194   |
 | Etotal =776.073    grad(E)=65.066     E(BOND)=272.079    E(ANGL)=354.117    |
 | E(IMPR)=71.744     E(VDW )=14.410     E(CDIH)=45.155     E(NOE )=18.569     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1566.964        E(kin)=818.412       temperature=1020.678   |
 | Etotal =748.552    grad(E)=65.208     E(BOND)=296.287    E(ANGL)=312.441    |
 | E(IMPR)=83.301     E(VDW )=13.825     E(CDIH)=26.567     E(NOE )=16.131     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1555.137        E(kin)=802.315       temperature=1000.603   |
 | Etotal =752.822    grad(E)=66.255     E(BOND)=277.155    E(ANGL)=347.375    |
 | E(IMPR)=73.085     E(VDW )=14.227     E(CDIH)=20.099     E(NOE )=20.880     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1555.949        E(kin)=794.597       temperature=990.977    |
 | Etotal =761.352    grad(E)=68.173     E(BOND)=281.123    E(ANGL)=338.617    |
 | E(IMPR)=87.992     E(VDW )=14.992     E(CDIH)=26.204     E(NOE )=12.424     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1580.817        E(kin)=794.370       temperature=990.695    |
 | Etotal =786.447    grad(E)=64.985     E(BOND)=252.380    E(ANGL)=373.619    |
 | E(IMPR)=97.743     E(VDW )=16.085     E(CDIH)=29.806     E(NOE )=16.814     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1572.407        E(kin)=836.082       temperature=1042.716   |
 | Etotal =736.324    grad(E)=64.992     E(BOND)=232.720    E(ANGL)=350.091    |
 | E(IMPR)=93.582     E(VDW )=15.976     E(CDIH)=27.069     E(NOE )=16.885     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1565.986        E(kin)=851.302       temperature=1061.696   |
 | Etotal =714.684    grad(E)=60.498     E(BOND)=250.024    E(ANGL)=311.877    |
 | E(IMPR)=97.825     E(VDW )=14.795     E(CDIH)=22.311     E(NOE )=17.852     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1569.401        E(kin)=844.164       temperature=1052.794   |
 | Etotal =725.237    grad(E)=63.292     E(BOND)=261.807    E(ANGL)=316.006    |
 | E(IMPR)=94.708     E(VDW )=14.180     E(CDIH)=17.837     E(NOE )=20.698     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1576.634        E(kin)=817.513       temperature=1019.557   |
 | Etotal =759.121    grad(E)=63.193     E(BOND)=252.018    E(ANGL)=357.679    |
 | E(IMPR)=98.134     E(VDW )=14.949     E(CDIH)=20.098     E(NOE )=16.243     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1555.588        E(kin)=807.136       temperature=1006.615   |
 | Etotal =748.453    grad(E)=64.997     E(BOND)=255.294    E(ANGL)=352.037    |
 | E(IMPR)=85.155     E(VDW )=16.096     E(CDIH)=22.295     E(NOE )=17.576     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1584.733        E(kin)=768.956       temperature=958.999    |
 | Etotal =815.778    grad(E)=69.986     E(BOND)=283.491    E(ANGL)=383.444    |
 | E(IMPR)=78.107     E(VDW )=16.276     E(CDIH)=39.145     E(NOE )=15.314     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1601.133        E(kin)=814.320       temperature=1015.575   |
 | Etotal =786.813    grad(E)=64.469     E(BOND)=267.888    E(ANGL)=355.190    |
 | E(IMPR)=81.629     E(VDW )=17.544     E(CDIH)=52.567     E(NOE )=11.994     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1592.481        E(kin)=803.304       temperature=1001.836   |
 | Etotal =789.178    grad(E)=63.854     E(BOND)=258.727    E(ANGL)=375.523    |
 | E(IMPR)=77.607     E(VDW )=18.799     E(CDIH)=41.989     E(NOE )=16.533     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1579.193        E(kin)=776.259       temperature=968.108    |
 | Etotal =802.933    grad(E)=67.595     E(BOND)=288.336    E(ANGL)=370.953    |
 | E(IMPR)=75.083     E(VDW )=17.711     E(CDIH)=32.374     E(NOE )=18.476     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1634.676        E(kin)=771.989       temperature=962.782    |
 | Etotal =862.687    grad(E)=68.906     E(BOND)=312.027    E(ANGL)=391.030    |
 | E(IMPR)=79.291     E(VDW )=17.586     E(CDIH)=37.766     E(NOE )=24.988     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1598.049        E(kin)=810.476       temperature=1010.781   |
 | Etotal =787.572    grad(E)=63.088     E(BOND)=275.779    E(ANGL)=387.605    |
 | E(IMPR)=63.971     E(VDW )=17.796     E(CDIH)=23.613     E(NOE )=18.808     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1591.235        E(kin)=813.043       temperature=1013.982   |
 | Etotal =778.192    grad(E)=65.180     E(BOND)=280.522    E(ANGL)=375.271    |
 | E(IMPR)=62.717     E(VDW )=17.776     E(CDIH)=24.018     E(NOE )=17.887     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1614.342        E(kin)=806.097       temperature=1005.319   |
 | Etotal =808.245    grad(E)=66.732     E(BOND)=259.122    E(ANGL)=387.455    |
 | E(IMPR)=80.888     E(VDW )=19.472     E(CDIH)=26.871     E(NOE )=34.437     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1627.085        E(kin)=809.242       temperature=1009.242   |
 | Etotal =817.843    grad(E)=65.757     E(BOND)=245.508    E(ANGL)=409.614    |
 | E(IMPR)=97.371     E(VDW )=18.877     E(CDIH)=26.377     E(NOE )=20.097     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1617.910        E(kin)=797.055       temperature=994.043    |
 | Etotal =820.855    grad(E)=66.597     E(BOND)=282.103    E(ANGL)=380.168    |
 | E(IMPR)=92.459     E(VDW )=18.512     E(CDIH)=26.785     E(NOE )=20.828     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1597.614        E(kin)=781.098       temperature=974.142    |
 | Etotal =816.516    grad(E)=66.064     E(BOND)=274.109    E(ANGL)=382.307    |
 | E(IMPR)=85.365     E(VDW )=18.307     E(CDIH)=38.647     E(NOE )=17.782     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1596.464        E(kin)=794.184       temperature=990.463    |
 | Etotal =802.280    grad(E)=64.459     E(BOND)=292.199    E(ANGL)=360.992    |
 | E(IMPR)=65.979     E(VDW )=20.000     E(CDIH)=37.544     E(NOE )=25.565     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1607.383        E(kin)=816.321       temperature=1018.070   |
 | Etotal =791.062    grad(E)=65.573     E(BOND)=272.881    E(ANGL)=367.936    |
 | E(IMPR)=74.873     E(VDW )=21.254     E(CDIH)=39.984     E(NOE )=14.133     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1598.946        E(kin)=811.486       temperature=1012.041   |
 | Etotal =787.460    grad(E)=64.020     E(BOND)=264.261    E(ANGL)=363.932    |
 | E(IMPR)=79.595     E(VDW )=22.280     E(CDIH)=37.759     E(NOE )=19.634     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1622.102        E(kin)=799.342       temperature=996.896    |
 | Etotal =822.759    grad(E)=66.953     E(BOND)=279.081    E(ANGL)=383.906    |
 | E(IMPR)=78.281     E(VDW )=23.265     E(CDIH)=29.454     E(NOE )=28.772     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1578.349        E(kin)=852.193       temperature=1062.809   |
 | Etotal =726.156    grad(E)=63.888     E(BOND)=256.773    E(ANGL)=326.024    |
 | E(IMPR)=66.188     E(VDW )=24.028     E(CDIH)=32.158     E(NOE )=20.985     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1601.168        E(kin)=752.289       temperature=938.213    |
 | Etotal =848.879    grad(E)=69.812     E(BOND)=286.920    E(ANGL)=396.678    |
 | E(IMPR)=86.327     E(VDW )=25.323     E(CDIH)=30.802     E(NOE )=22.829     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1617.581        E(kin)=808.498       temperature=1008.314   |
 | Etotal =809.083    grad(E)=65.781     E(BOND)=296.061    E(ANGL)=346.104    |
 | E(IMPR)=84.692     E(VDW )=26.604     E(CDIH)=35.038     E(NOE )=20.584     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1616.411        E(kin)=801.690       temperature=999.824    |
 | Etotal =814.720    grad(E)=66.520     E(BOND)=274.186    E(ANGL)=389.286    |
 | E(IMPR)=84.375     E(VDW )=29.326     E(CDIH)=30.235     E(NOE )=7.313      |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1628.707        E(kin)=834.380       temperature=1040.593   |
 | Etotal =794.327    grad(E)=67.301     E(BOND)=280.588    E(ANGL)=367.797    |
 | E(IMPR)=70.290     E(VDW )=29.972     E(CDIH)=31.319     E(NOE )=14.359     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1606.920        E(kin)=785.549       temperature=979.693    |
 | Etotal =821.371    grad(E)=66.847     E(BOND)=281.681    E(ANGL)=390.297    |
 | E(IMPR)=74.074     E(VDW )=29.365     E(CDIH)=30.602     E(NOE )=15.351     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1654.097        E(kin)=779.051       temperature=971.589    |
 | Etotal =875.047    grad(E)=70.669     E(BOND)=332.457    E(ANGL)=388.802    |
 | E(IMPR)=68.666     E(VDW )=28.796     E(CDIH)=33.254     E(NOE )=23.073     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1628.717        E(kin)=818.574       temperature=1020.880   |
 | Etotal =810.143    grad(E)=65.887     E(BOND)=288.430    E(ANGL)=351.781    |
 | E(IMPR)=100.038    E(VDW )=24.693     E(CDIH)=32.580     E(NOE )=12.620     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1621.749        E(kin)=812.969       temperature=1013.889   |
 | Etotal =808.780    grad(E)=68.673     E(BOND)=296.920    E(ANGL)=382.901    |
 | E(IMPR)=69.351     E(VDW )=22.599     E(CDIH)=30.293     E(NOE )=6.717      |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1615.274        E(kin)=810.014       temperature=1010.205   |
 | Etotal =805.260    grad(E)=67.220     E(BOND)=284.064    E(ANGL)=369.343    |
 | E(IMPR)=75.265     E(VDW )=19.286     E(CDIH)=40.723     E(NOE )=16.578     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1617.855        E(kin)=770.621       temperature=961.076    |
 | Etotal =847.233    grad(E)=68.008     E(BOND)=302.916    E(ANGL)=380.470    |
 | E(IMPR)=83.276     E(VDW )=16.608     E(CDIH)=44.579     E(NOE )=19.384     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1612.405        E(kin)=785.043       temperature=979.063    |
 | Etotal =827.362    grad(E)=68.075     E(BOND)=275.050    E(ANGL)=394.515    |
 | E(IMPR)=105.254    E(VDW )=16.722     E(CDIH)=32.608     E(NOE )=3.212      |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1597.069        E(kin)=801.262       temperature=999.289    |
 | Etotal =795.807    grad(E)=64.718     E(BOND)=273.217    E(ANGL)=386.653    |
 | E(IMPR)=75.071     E(VDW )=16.767     E(CDIH)=32.066     E(NOE )=12.033     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1573.123        E(kin)=795.411       temperature=991.993    |
 | Etotal =777.712    grad(E)=63.892     E(BOND)=254.384    E(ANGL)=375.410    |
 | E(IMPR)=81.430     E(VDW )=16.424     E(CDIH)=28.284     E(NOE )=21.779     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1592.808        E(kin)=786.101       temperature=980.381    |
 | Etotal =806.707    grad(E)=67.973     E(BOND)=275.671    E(ANGL)=363.801    |
 | E(IMPR)=103.450    E(VDW )=18.069     E(CDIH)=26.663     E(NOE )=19.054     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1595.954        E(kin)=736.411       temperature=918.411    |
 | Etotal =859.543    grad(E)=67.634     E(BOND)=289.495    E(ANGL)=391.804    |
 | E(IMPR)=105.536    E(VDW )=18.708     E(CDIH)=28.627     E(NOE )=25.373     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1621.153        E(kin)=765.172       temperature=954.280    |
 | Etotal =855.981    grad(E)=69.048     E(BOND)=304.538    E(ANGL)=376.811    |
 | E(IMPR)=91.999     E(VDW )=18.401     E(CDIH)=33.452     E(NOE )=30.781     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1581.270        E(kin)=835.648       temperature=1042.174   |
 | Etotal =745.622    grad(E)=62.174     E(BOND)=229.333    E(ANGL)=359.130    |
 | E(IMPR)=92.862     E(VDW )=16.256     E(CDIH)=25.937     E(NOE )=22.104     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1582.471        E(kin)=783.771       temperature=977.475    |
 | Etotal =798.700    grad(E)=69.863     E(BOND)=281.070    E(ANGL)=382.435    |
 | E(IMPR)=72.513     E(VDW )=17.569     E(CDIH)=25.063     E(NOE )=20.051     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1583.186        E(kin)=846.817       temperature=1056.103   |
 | Etotal =736.369    grad(E)=63.411     E(BOND)=246.799    E(ANGL)=351.207    |
 | E(IMPR)=75.145     E(VDW )=16.880     E(CDIH)=28.311     E(NOE )=18.027     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1593.533        E(kin)=808.383       temperature=1008.171   |
 | Etotal =785.150    grad(E)=66.048     E(BOND)=283.745    E(ANGL)=356.073    |
 | E(IMPR)=59.883     E(VDW )=15.389     E(CDIH)=36.785     E(NOE )=33.274     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1598.929        E(kin)=815.351       temperature=1016.861   |
 | Etotal =783.577    grad(E)=69.173     E(BOND)=275.563    E(ANGL)=363.465    |
 | E(IMPR)=83.024     E(VDW )=17.235     E(CDIH)=37.328     E(NOE )=6.962      |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1595.234        E(kin)=804.693       temperature=1003.569   |
 | Etotal =790.541    grad(E)=67.113     E(BOND)=285.360    E(ANGL)=366.074    |
 | E(IMPR)=76.681     E(VDW )=16.427     E(CDIH)=30.472     E(NOE )=15.526     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1572.490        E(kin)=775.571       temperature=967.250    |
 | Etotal =796.919    grad(E)=67.380     E(BOND)=289.414    E(ANGL)=375.597    |
 | E(IMPR)=77.856     E(VDW )=16.870     E(CDIH)=25.598     E(NOE )=11.584     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1583.760        E(kin)=779.899       temperature=972.647    |
 | Etotal =803.861    grad(E)=69.458     E(BOND)=307.872    E(ANGL)=360.908    |
 | E(IMPR)=80.283     E(VDW )=16.490     E(CDIH)=24.616     E(NOE )=13.694     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1599.341        E(kin)=775.312       temperature=966.927    |
 | Etotal =824.029    grad(E)=70.563     E(BOND)=317.668    E(ANGL)=367.563    |
 | E(IMPR)=73.546     E(VDW )=14.990     E(CDIH)=31.888     E(NOE )=18.374     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1593.808        E(kin)=784.181       temperature=977.987    |
 | Etotal =809.627    grad(E)=64.721     E(BOND)=273.739    E(ANGL)=398.170    |
 | E(IMPR)=78.425     E(VDW )=14.865     E(CDIH)=31.466     E(NOE )=12.963     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1599.820        E(kin)=761.710       temperature=949.962    |
 | Etotal =838.111    grad(E)=70.797     E(BOND)=297.933    E(ANGL)=392.148    |
 | E(IMPR)=86.466     E(VDW )=13.969     E(CDIH)=34.143     E(NOE )=13.453     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1617.579        E(kin)=877.005       temperature=1093.752   |
 | Etotal =740.574    grad(E)=63.883     E(BOND)=240.024    E(ANGL)=371.078    |
 | E(IMPR)=63.520     E(VDW )=15.018     E(CDIH)=30.110     E(NOE )=20.823     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1613.968        E(kin)=820.448       temperature=1023.217   |
 | Etotal =793.520    grad(E)=65.917     E(BOND)=273.376    E(ANGL)=353.584    |
 | E(IMPR)=96.104     E(VDW )=17.329     E(CDIH)=31.782     E(NOE )=21.344     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1605.145        E(kin)=792.699       temperature=988.610    |
 | Etotal =812.446    grad(E)=69.000     E(BOND)=289.017    E(ANGL)=381.338    |
 | E(IMPR)=69.425     E(VDW )=16.992     E(CDIH)=31.582     E(NOE )=24.093     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1587.413        E(kin)=817.198       temperature=1019.164   |
 | Etotal =770.215    grad(E)=69.464     E(BOND)=315.328    E(ANGL)=320.484    |
 | E(IMPR)=67.721     E(VDW )=17.810     E(CDIH)=34.063     E(NOE )=14.810     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1614.447        E(kin)=864.119       temperature=1077.682   |
 | Etotal =750.328    grad(E)=64.741     E(BOND)=265.715    E(ANGL)=351.095    |
 | E(IMPR)=77.187     E(VDW )=17.882     E(CDIH)=22.053     E(NOE )=16.396     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1598.116        E(kin)=796.912       temperature=993.865    |
 | Etotal =801.204    grad(E)=70.877     E(BOND)=306.950    E(ANGL)=357.993    |
 | E(IMPR)=66.527     E(VDW )=20.225     E(CDIH)=21.550     E(NOE )=27.959     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1605.908        E(kin)=801.673       temperature=999.803    |
 | Etotal =804.235    grad(E)=69.211     E(BOND)=259.593    E(ANGL)=398.390    |
 | E(IMPR)=78.030     E(VDW )=22.121     E(CDIH)=20.312     E(NOE )=25.789     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1640.227        E(kin)=817.501       temperature=1019.542   |
 | Etotal =822.726    grad(E)=69.406     E(BOND)=299.037    E(ANGL)=371.009    |
 | E(IMPR)=81.115     E(VDW )=22.195     E(CDIH)=20.828     E(NOE )=28.542     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1605.752        E(kin)=805.440       temperature=1004.500   |
 | Etotal =800.312    grad(E)=67.478     E(BOND)=301.392    E(ANGL)=342.409    |
 | E(IMPR)=86.133     E(VDW )=21.554     E(CDIH)=31.286     E(NOE )=17.539     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1629.054        E(kin)=771.381       temperature=962.024    |
 | Etotal =857.673    grad(E)=71.413     E(BOND)=344.661    E(ANGL)=383.135    |
 | E(IMPR)=70.656     E(VDW )=20.229     E(CDIH)=30.868     E(NOE )=8.124      |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1641.549        E(kin)=819.812       temperature=1022.425   |
 | Etotal =821.737    grad(E)=66.667     E(BOND)=261.584    E(ANGL)=410.542    |
 | E(IMPR)=81.914     E(VDW )=20.623     E(CDIH)=28.086     E(NOE )=18.988     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1610.243        E(kin)=769.533       temperature=959.719    |
 | Etotal =840.710    grad(E)=69.739     E(BOND)=286.001    E(ANGL)=399.597    |
 | E(IMPR)=89.184     E(VDW )=19.445     E(CDIH)=18.598     E(NOE )=27.886     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1621.180        E(kin)=782.171       temperature=975.480    |
 | Etotal =839.009    grad(E)=68.843     E(BOND)=303.900    E(ANGL)=390.165    |
 | E(IMPR)=85.895     E(VDW )=17.039     E(CDIH)=27.582     E(NOE )=14.428     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1600.988        E(kin)=785.600       temperature=979.757    |
 | Etotal =815.388    grad(E)=68.191     E(BOND)=259.264    E(ANGL)=420.116    |
 | E(IMPR)=77.260     E(VDW )=15.937     E(CDIH)=22.171     E(NOE )=20.639     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1595.534        E(kin)=779.617       temperature=972.295    |
 | Etotal =815.917    grad(E)=66.806     E(BOND)=275.725    E(ANGL)=404.065    |
 | E(IMPR)=71.486     E(VDW )=15.284     E(CDIH)=29.686     E(NOE )=19.671     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1585.940        E(kin)=804.882       temperature=1003.805   |
 | Etotal =781.058    grad(E)=67.395     E(BOND)=296.596    E(ANGL)=347.207    |
 | E(IMPR)=79.906     E(VDW )=17.583     E(CDIH)=35.656     E(NOE )=4.109      |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1624.070        E(kin)=880.775       temperature=1098.454   |
 | Etotal =743.294    grad(E)=63.760     E(BOND)=241.073    E(ANGL)=366.933    |
 | E(IMPR)=80.243     E(VDW )=19.316     E(CDIH)=30.575     E(NOE )=5.155      |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1617.381        E(kin)=776.471       temperature=968.371    |
 | Etotal =840.910    grad(E)=69.253     E(BOND)=264.935    E(ANGL)=423.384    |
 | E(IMPR)=82.118     E(VDW )=18.613     E(CDIH)=35.334     E(NOE )=16.526     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1593.562        E(kin)=800.863       temperature=998.792    |
 | Etotal =792.699    grad(E)=66.564     E(BOND)=292.521    E(ANGL)=375.691    |
 | E(IMPR)=69.048     E(VDW )=18.882     E(CDIH)=26.252     E(NOE )=10.306     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1618.963        E(kin)=763.092       temperature=951.686    |
 | Etotal =855.871    grad(E)=70.738     E(BOND)=306.729    E(ANGL)=409.908    |
 | E(IMPR)=74.639     E(VDW )=18.144     E(CDIH)=26.013     E(NOE )=20.438     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1606.419        E(kin)=758.091       temperature=945.450    |
 | Etotal =848.327    grad(E)=67.170     E(BOND)=283.364    E(ANGL)=411.547    |
 | E(IMPR)=74.305     E(VDW )=15.927     E(CDIH)=27.901     E(NOE )=35.283     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1622.077        E(kin)=789.000       temperature=983.997    |
 | Etotal =833.077    grad(E)=66.874     E(BOND)=288.992    E(ANGL)=378.561    |
 | E(IMPR)=103.491    E(VDW )=17.702     E(CDIH)=23.044     E(NOE )=21.287     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1614.504        E(kin)=791.709       temperature=987.375    |
 | Etotal =822.795    grad(E)=66.654     E(BOND)=259.790    E(ANGL)=403.067    |
 | E(IMPR)=99.382     E(VDW )=20.794     E(CDIH)=22.214     E(NOE )=17.548     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1621.641        E(kin)=852.577       temperature=1063.287   |
 | Etotal =769.064    grad(E)=65.645     E(BOND)=239.919    E(ANGL)=383.752    |
 | E(IMPR)=72.160     E(VDW )=21.253     E(CDIH)=33.182     E(NOE )=18.798     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1630.570        E(kin)=819.041       temperature=1021.463   |
 | Etotal =811.528    grad(E)=64.930     E(BOND)=249.106    E(ANGL)=413.962    |
 | E(IMPR)=63.294     E(VDW )=21.200     E(CDIH)=44.241     E(NOE )=19.726     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1621.470        E(kin)=819.182       temperature=1021.638   |
 | Etotal =802.288    grad(E)=64.541     E(BOND)=278.600    E(ANGL)=353.843    |
 | E(IMPR)=81.538     E(VDW )=20.657     E(CDIH)=44.076     E(NOE )=23.574     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2758.067        E(kin)=801.532       temperature=999.627    |
 | Etotal =1956.534   grad(E)=143.616    E(BOND)=286.742    E(ANGL)=977.952    |
 | E(IMPR)=601.162    E(VDW )=20.287     E(CDIH)=50.199     E(NOE )=20.193     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1835.616        E(kin)=843.556       temperature=1052.037   |
 | Etotal =992.060    grad(E)=99.958     E(BOND)=311.042    E(ANGL)=425.804    |
 | E(IMPR)=169.320    E(VDW )=18.257     E(CDIH)=46.410     E(NOE )=21.226     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1719.503        E(kin)=831.084       temperature=1036.483   |
 | Etotal =888.419    grad(E)=91.496     E(BOND)=240.421    E(ANGL)=417.690    |
 | E(IMPR)=146.527    E(VDW )=19.209     E(CDIH)=39.246     E(NOE )=25.326     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1725.237        E(kin)=798.942       temperature=996.396    |
 | Etotal =926.295    grad(E)=97.640     E(BOND)=248.890    E(ANGL)=444.359    |
 | E(IMPR)=146.346    E(VDW )=18.004     E(CDIH)=36.582     E(NOE )=32.113     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1715.766        E(kin)=775.975       temperature=967.754    |
 | Etotal =939.791    grad(E)=95.364     E(BOND)=295.463    E(ANGL)=438.073    |
 | E(IMPR)=120.831    E(VDW )=17.726     E(CDIH)=36.814     E(NOE )=30.883     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1707.923        E(kin)=783.718       temperature=977.410    |
 | Etotal =924.205    grad(E)=92.615     E(BOND)=275.477    E(ANGL)=432.884    |
 | E(IMPR)=127.677    E(VDW )=19.570     E(CDIH)=45.902     E(NOE )=22.695     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1690.159        E(kin)=855.167       temperature=1066.517   |
 | Etotal =834.992    grad(E)=92.118     E(BOND)=280.248    E(ANGL)=371.633    |
 | E(IMPR)=106.159    E(VDW )=18.504     E(CDIH)=38.188     E(NOE )=20.260     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1711.654        E(kin)=820.735       temperature=1023.576   |
 | Etotal =890.918    grad(E)=96.165     E(BOND)=326.523    E(ANGL)=393.882    |
 | E(IMPR)=101.173    E(VDW )=19.761     E(CDIH)=38.181     E(NOE )=11.398     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1715.152        E(kin)=814.461       temperature=1015.750   |
 | Etotal =900.692    grad(E)=91.903     E(BOND)=264.702    E(ANGL)=434.626    |
 | E(IMPR)=111.134    E(VDW )=20.318     E(CDIH)=45.717     E(NOE )=24.195     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1697.680        E(kin)=798.247       temperature=995.529    |
 | Etotal =899.433    grad(E)=96.339     E(BOND)=275.166    E(ANGL)=431.190    |
 | E(IMPR)=120.105    E(VDW )=20.152     E(CDIH)=33.981     E(NOE )=18.839     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1727.752        E(kin)=820.701       temperature=1023.533   |
 | Etotal =907.050    grad(E)=97.616     E(BOND)=264.614    E(ANGL)=423.492    |
 | E(IMPR)=136.217    E(VDW )=19.325     E(CDIH)=37.062     E(NOE )=26.341     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1719.074        E(kin)=804.133       temperature=1002.870   |
 | Etotal =914.941    grad(E)=96.481     E(BOND)=273.951    E(ANGL)=458.589    |
 | E(IMPR)=105.447    E(VDW )=18.236     E(CDIH)=41.915     E(NOE )=16.802     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1728.875        E(kin)=760.146       temperature=948.012    |
 | Etotal =968.729    grad(E)=101.155    E(BOND)=311.056    E(ANGL)=454.518    |
 | E(IMPR)=119.750    E(VDW )=17.544     E(CDIH)=45.622     E(NOE )=20.238     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1704.205        E(kin)=776.594       temperature=968.525    |
 | Etotal =927.612    grad(E)=95.634     E(BOND)=283.641    E(ANGL)=448.309    |
 | E(IMPR)=130.180    E(VDW )=17.674     E(CDIH)=34.566     E(NOE )=13.242     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1698.397        E(kin)=859.226       temperature=1071.579   |
 | Etotal =839.172    grad(E)=94.529     E(BOND)=250.333    E(ANGL)=407.074    |
 | E(IMPR)=103.664    E(VDW )=19.300     E(CDIH)=38.596     E(NOE )=20.204     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1726.263        E(kin)=774.822       temperature=966.315    |
 | Etotal =951.441    grad(E)=99.533     E(BOND)=274.916    E(ANGL)=468.715    |
 | E(IMPR)=125.023    E(VDW )=20.403     E(CDIH)=36.322     E(NOE )=26.064     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1704.882        E(kin)=731.757       temperature=912.607    |
 | Etotal =973.125    grad(E)=105.138    E(BOND)=330.413    E(ANGL)=450.144    |
 | E(IMPR)=125.678    E(VDW )=21.233     E(CDIH)=28.581     E(NOE )=17.074     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1710.403        E(kin)=819.125       temperature=1021.568   |
 | Etotal =891.278    grad(E)=96.924     E(BOND)=275.232    E(ANGL)=412.396    |
 | E(IMPR)=125.364    E(VDW )=19.359     E(CDIH)=31.517     E(NOE )=27.410     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1705.343        E(kin)=819.748       temperature=1022.344   |
 | Etotal =885.595    grad(E)=96.305     E(BOND)=267.319    E(ANGL)=421.104    |
 | E(IMPR)=122.974    E(VDW )=18.782     E(CDIH)=33.807     E(NOE )=21.608     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1719.388        E(kin)=832.790       temperature=1038.610   |
 | Etotal =886.597    grad(E)=97.900     E(BOND)=275.002    E(ANGL)=431.399    |
 | E(IMPR)=101.052    E(VDW )=17.401     E(CDIH)=38.846     E(NOE )=22.898     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1728.127        E(kin)=809.291       temperature=1009.304   |
 | Etotal =918.835    grad(E)=96.429     E(BOND)=294.541    E(ANGL)=422.333    |
 | E(IMPR)=129.242    E(VDW )=15.403     E(CDIH)=34.395     E(NOE )=22.921     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1718.731        E(kin)=784.338       temperature=978.183    |
 | Etotal =934.393    grad(E)=99.824     E(BOND)=292.322    E(ANGL)=433.780    |
 | E(IMPR)=130.584    E(VDW )=15.528     E(CDIH)=36.584     E(NOE )=25.595     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1705.778        E(kin)=805.332       temperature=1004.366   |
 | Etotal =900.446    grad(E)=98.068     E(BOND)=280.415    E(ANGL)=458.861    |
 | E(IMPR)=93.681     E(VDW )=13.861     E(CDIH)=28.163     E(NOE )=25.465     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1699.424        E(kin)=796.268       temperature=993.061    |
 | Etotal =903.156    grad(E)=99.321     E(BOND)=332.575    E(ANGL)=397.617    |
 | E(IMPR)=108.334    E(VDW )=13.437     E(CDIH)=25.989     E(NOE )=25.203     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1683.922        E(kin)=804.274       temperature=1003.047   |
 | Etotal =879.647    grad(E)=92.703     E(BOND)=322.721    E(ANGL)=366.947    |
 | E(IMPR)=114.009    E(VDW )=14.806     E(CDIH)=30.426     E(NOE )=30.738     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1699.027        E(kin)=805.577       temperature=1004.671   |
 | Etotal =893.450    grad(E)=95.298     E(BOND)=269.339    E(ANGL)=447.464    |
 | E(IMPR)=115.232    E(VDW )=16.081     E(CDIH)=26.445     E(NOE )=18.888     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1674.374        E(kin)=792.235       temperature=988.031    |
 | Etotal =882.139    grad(E)=95.097     E(BOND)=302.760    E(ANGL)=388.174    |
 | E(IMPR)=104.537    E(VDW )=14.474     E(CDIH)=41.125     E(NOE )=31.070     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1700.042        E(kin)=725.962       temperature=905.379    |
 | Etotal =974.080    grad(E)=103.128    E(BOND)=337.784    E(ANGL)=452.093    |
 | E(IMPR)=127.035    E(VDW )=12.929     E(CDIH)=33.879     E(NOE )=10.359     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1681.571        E(kin)=814.166       temperature=1015.383   |
 | Etotal =867.404    grad(E)=96.316     E(BOND)=319.737    E(ANGL)=401.059    |
 | E(IMPR)=86.979     E(VDW )=12.932     E(CDIH)=36.071     E(NOE )=10.627     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1692.199        E(kin)=783.021       temperature=976.541    |
 | Etotal =909.178    grad(E)=97.731     E(BOND)=280.570    E(ANGL)=439.675    |
 | E(IMPR)=114.189    E(VDW )=13.769     E(CDIH)=40.267     E(NOE )=20.707     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1682.957        E(kin)=820.369       temperature=1023.119   |
 | Etotal =862.588    grad(E)=92.847     E(BOND)=283.077    E(ANGL)=418.054    |
 | E(IMPR)=91.492     E(VDW )=14.460     E(CDIH)=39.362     E(NOE )=16.144     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1698.829        E(kin)=779.860       temperature=972.598    |
 | Etotal =918.969    grad(E)=98.644     E(BOND)=321.617    E(ANGL)=416.452    |
 | E(IMPR)=104.006    E(VDW )=15.275     E(CDIH)=37.538     E(NOE )=24.082     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1683.955        E(kin)=828.865       temperature=1033.714   |
 | Etotal =855.090    grad(E)=95.267     E(BOND)=277.874    E(ANGL)=408.532    |
 | E(IMPR)=104.498    E(VDW )=14.886     E(CDIH)=29.545     E(NOE )=19.755     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1704.302        E(kin)=801.219       temperature=999.236    |
 | Etotal =903.083    grad(E)=96.363     E(BOND)=352.868    E(ANGL)=378.488    |
 | E(IMPR)=95.656     E(VDW )=16.137     E(CDIH)=37.495     E(NOE )=22.439     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1690.256        E(kin)=774.998       temperature=966.535    |
 | Etotal =915.258    grad(E)=96.697     E(BOND)=297.684    E(ANGL)=444.579    |
 | E(IMPR)=94.367     E(VDW )=16.953     E(CDIH)=42.612     E(NOE )=19.062     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1700.299        E(kin)=762.400       temperature=950.823    |
 | Etotal =937.898    grad(E)=98.573     E(BOND)=330.401    E(ANGL)=449.211    |
 | E(IMPR)=79.854     E(VDW )=15.476     E(CDIH)=42.032     E(NOE )=20.925     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1719.661        E(kin)=845.014       temperature=1053.854   |
 | Etotal =874.647    grad(E)=96.597     E(BOND)=289.786    E(ANGL)=407.031    |
 | E(IMPR)=96.796     E(VDW )=15.709     E(CDIH)=39.003     E(NOE )=26.322     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1692.594        E(kin)=803.057       temperature=1001.528   |
 | Etotal =889.536    grad(E)=97.163     E(BOND)=312.867    E(ANGL)=397.394    |
 | E(IMPR)=96.409     E(VDW )=17.275     E(CDIH)=33.556     E(NOE )=32.036     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1682.635        E(kin)=792.398       temperature=988.235    |
 | Etotal =890.237    grad(E)=97.110     E(BOND)=291.060    E(ANGL)=436.967    |
 | E(IMPR)=98.747     E(VDW )=18.815     E(CDIH)=28.450     E(NOE )=16.198     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1679.882        E(kin)=786.400       temperature=980.754    |
 | Etotal =893.482    grad(E)=95.230     E(BOND)=305.945    E(ANGL)=394.464    |
 | E(IMPR)=114.103    E(VDW )=22.963     E(CDIH)=36.286     E(NOE )=19.722     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1701.001        E(kin)=782.472       temperature=975.856    |
 | Etotal =918.528    grad(E)=95.629     E(BOND)=334.934    E(ANGL)=401.018    |
 | E(IMPR)=101.064    E(VDW )=25.139     E(CDIH)=39.007     E(NOE )=17.366     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1704.685        E(kin)=821.953       temperature=1025.094   |
 | Etotal =882.732    grad(E)=94.602     E(BOND)=256.098    E(ANGL)=433.991    |
 | E(IMPR)=112.779    E(VDW )=25.689     E(CDIH)=42.178     E(NOE )=11.997     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1714.000        E(kin)=831.847       temperature=1037.433   |
 | Etotal =882.154    grad(E)=102.334    E(BOND)=284.142    E(ANGL)=411.569    |
 | E(IMPR)=109.057    E(VDW )=23.822     E(CDIH)=36.651     E(NOE )=16.913     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1700.465        E(kin)=724.310       temperature=903.319    |
 | Etotal =976.156    grad(E)=102.583    E(BOND)=336.299    E(ANGL)=417.789    |
 | E(IMPR)=141.212    E(VDW )=23.742     E(CDIH)=39.500     E(NOE )=17.613     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1715.033        E(kin)=821.884       temperature=1025.008   |
 | Etotal =893.149    grad(E)=99.018     E(BOND)=280.922    E(ANGL)=403.846    |
 | E(IMPR)=118.237    E(VDW )=23.543     E(CDIH)=38.820     E(NOE )=27.781     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1702.401        E(kin)=795.076       temperature=991.575    |
 | Etotal =907.325    grad(E)=99.721     E(BOND)=311.785    E(ANGL)=410.515    |
 | E(IMPR)=110.957    E(VDW )=22.800     E(CDIH)=35.580     E(NOE )=15.689     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1691.151        E(kin)=816.305       temperature=1018.050   |
 | Etotal =874.846    grad(E)=96.296     E(BOND)=282.848    E(ANGL)=417.334    |
 | E(IMPR)=100.118    E(VDW )=23.725     E(CDIH)=25.187     E(NOE )=25.634     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1668.320        E(kin)=825.759       temperature=1029.840   |
 | Etotal =842.561    grad(E)=92.570     E(BOND)=275.567    E(ANGL)=377.978    |
 | E(IMPR)=107.173    E(VDW )=25.029     E(CDIH)=30.578     E(NOE )=26.237     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1676.468        E(kin)=820.925       temperature=1023.812   |
 | Etotal =855.543    grad(E)=94.341     E(BOND)=269.393    E(ANGL)=392.049    |
 | E(IMPR)=115.296    E(VDW )=26.820     E(CDIH)=34.205     E(NOE )=17.782     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1709.117        E(kin)=752.955       temperature=939.043    |
 | Etotal =956.162    grad(E)=102.789    E(BOND)=334.504    E(ANGL)=415.748    |
 | E(IMPR)=129.692    E(VDW )=24.138     E(CDIH)=28.593     E(NOE )=23.487     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1696.898        E(kin)=837.750       temperature=1044.795   |
 | Etotal =859.148    grad(E)=97.397     E(BOND)=276.492    E(ANGL)=385.477    |
 | E(IMPR)=120.780    E(VDW )=22.493     E(CDIH)=33.514     E(NOE )=20.392     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1687.778        E(kin)=810.446       temperature=1010.744   |
 | Etotal =877.332    grad(E)=98.794     E(BOND)=271.039    E(ANGL)=403.133    |
 | E(IMPR)=128.314    E(VDW )=21.448     E(CDIH)=30.854     E(NOE )=22.544     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1698.385        E(kin)=855.700       temperature=1067.182   |
 | Etotal =842.685    grad(E)=95.731     E(BOND)=249.468    E(ANGL)=404.743    |
 | E(IMPR)=115.289    E(VDW )=17.926     E(CDIH)=25.833     E(NOE )=29.425     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1700.364        E(kin)=784.020       temperature=977.786    |
 | Etotal =916.344    grad(E)=97.648     E(BOND)=292.855    E(ANGL)=438.660    |
 | E(IMPR)=117.971    E(VDW )=16.189     E(CDIH)=27.434     E(NOE )=23.236     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1678.429        E(kin)=827.054       temperature=1031.456   |
 | Etotal =851.375    grad(E)=95.266     E(BOND)=315.293    E(ANGL)=361.014    |
 | E(IMPR)=102.900    E(VDW )=17.639     E(CDIH)=27.936     E(NOE )=26.593     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1658.957        E(kin)=811.036       temperature=1011.480   |
 | Etotal =847.921    grad(E)=93.093     E(BOND)=264.347    E(ANGL)=413.083    |
 | E(IMPR)=113.406    E(VDW )=19.339     E(CDIH)=31.196     E(NOE )=6.550      |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1675.057        E(kin)=821.668       temperature=1024.739   |
 | Etotal =853.389    grad(E)=96.245     E(BOND)=289.701    E(ANGL)=401.238    |
 | E(IMPR)=92.372     E(VDW )=19.387     E(CDIH)=35.388     E(NOE )=15.304     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1682.758        E(kin)=839.144       temperature=1046.535   |
 | Etotal =843.613    grad(E)=92.792     E(BOND)=271.548    E(ANGL)=416.327    |
 | E(IMPR)=85.173     E(VDW )=22.421     E(CDIH)=32.507     E(NOE )=15.638     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1706.103        E(kin)=787.969       temperature=982.712    |
 | Etotal =918.133    grad(E)=96.801     E(BOND)=340.687    E(ANGL)=405.168    |
 | E(IMPR)=92.982     E(VDW )=23.891     E(CDIH)=35.224     E(NOE )=20.181     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1695.276        E(kin)=848.557       temperature=1058.274   |
 | Etotal =846.719    grad(E)=94.562     E(BOND)=260.497    E(ANGL)=401.079    |
 | E(IMPR)=114.635    E(VDW )=22.096     E(CDIH)=29.760     E(NOE )=18.653     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1680.297        E(kin)=761.686       temperature=949.933    |
 | Etotal =918.611    grad(E)=100.446    E(BOND)=303.518    E(ANGL)=432.968    |
 | E(IMPR)=111.935    E(VDW )=19.223     E(CDIH)=32.050     E(NOE )=18.918     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1650.343        E(kin)=777.719       temperature=969.928    |
 | Etotal =872.623    grad(E)=94.366     E(BOND)=269.587    E(ANGL)=427.476    |
 | E(IMPR)=109.966    E(VDW )=19.367     E(CDIH)=27.848     E(NOE )=18.378     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1654.080        E(kin)=841.856       temperature=1049.916   |
 | Etotal =812.224    grad(E)=90.939     E(BOND)=258.522    E(ANGL)=385.664    |
 | E(IMPR)=97.559     E(VDW )=18.897     E(CDIH)=36.117     E(NOE )=15.465     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1680.176        E(kin)=805.315       temperature=1004.344   |
 | Etotal =874.861    grad(E)=94.946     E(BOND)=292.018    E(ANGL)=425.437    |
 | E(IMPR)=89.717     E(VDW )=17.713     E(CDIH)=35.327     E(NOE )=14.649     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1677.232        E(kin)=768.414       temperature=958.324    |
 | Etotal =908.818    grad(E)=99.840     E(BOND)=294.426    E(ANGL)=423.469    |
 | E(IMPR)=120.776    E(VDW )=18.248     E(CDIH)=34.466     E(NOE )=17.432     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1674.408        E(kin)=797.161       temperature=994.175    |
 | Etotal =877.247    grad(E)=96.370     E(BOND)=268.485    E(ANGL)=415.379    |
 | E(IMPR)=122.545    E(VDW )=19.808     E(CDIH)=31.201     E(NOE )=19.829     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1681.987        E(kin)=811.112       temperature=1011.574   |
 | Etotal =870.875    grad(E)=96.336     E(BOND)=311.499    E(ANGL)=404.810    |
 | E(IMPR)=86.311     E(VDW )=21.460     E(CDIH)=32.837     E(NOE )=13.958     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1685.809        E(kin)=805.588       temperature=1004.685   |
 | Etotal =880.221    grad(E)=96.542     E(BOND)=278.629    E(ANGL)=413.864    |
 | E(IMPR)=118.888    E(VDW )=21.883     E(CDIH)=33.212     E(NOE )=13.744     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1696.791        E(kin)=776.336       temperature=968.203    |
 | Etotal =920.456    grad(E)=97.620     E(BOND)=309.484    E(ANGL)=411.606    |
 | E(IMPR)=130.522    E(VDW )=19.690     E(CDIH)=30.902     E(NOE )=18.253     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1666.901        E(kin)=815.141       temperature=1016.599   |
 | Etotal =851.760    grad(E)=96.471     E(BOND)=290.202    E(ANGL)=383.665    |
 | E(IMPR)=101.256    E(VDW )=18.976     E(CDIH)=32.961     E(NOE )=24.699     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1692.523        E(kin)=797.134       temperature=994.141    |
 | Etotal =895.389    grad(E)=96.607     E(BOND)=292.938    E(ANGL)=420.071    |
 | E(IMPR)=105.305    E(VDW )=17.191     E(CDIH)=32.700     E(NOE )=27.185     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1673.959        E(kin)=772.171       temperature=963.009    |
 | Etotal =901.788    grad(E)=96.397     E(BOND)=305.332    E(ANGL)=406.157    |
 | E(IMPR)=122.678    E(VDW )=16.070     E(CDIH)=34.882     E(NOE )=16.669     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1672.232        E(kin)=809.118       temperature=1009.088   |
 | Etotal =863.113    grad(E)=95.132     E(BOND)=233.343    E(ANGL)=459.538    |
 | E(IMPR)=100.094    E(VDW )=16.281     E(CDIH)=34.164     E(NOE )=19.693     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1666.918        E(kin)=787.064       temperature=981.583    |
 | Etotal =879.853    grad(E)=93.363     E(BOND)=303.832    E(ANGL)=401.082    |
 | E(IMPR)=107.895    E(VDW )=17.290     E(CDIH)=26.469     E(NOE )=23.285     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1666.809        E(kin)=828.855       temperature=1033.702   |
 | Etotal =837.953    grad(E)=89.337     E(BOND)=274.815    E(ANGL)=396.129    |
 | E(IMPR)=92.993     E(VDW )=17.832     E(CDIH)=30.552     E(NOE )=25.632     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1644.278        E(kin)=842.083       temperature=1050.199   |
 | Etotal =802.195    grad(E)=91.115     E(BOND)=268.796    E(ANGL)=384.652    |
 | E(IMPR)=90.194     E(VDW )=16.303     E(CDIH)=28.548     E(NOE )=13.702     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1694.000        E(kin)=771.314       temperature=961.940    |
 | Etotal =922.686    grad(E)=98.383     E(BOND)=298.476    E(ANGL)=446.489    |
 | E(IMPR)=114.766    E(VDW )=14.612     E(CDIH)=27.039     E(NOE )=21.305     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1648.292        E(kin)=772.620       temperature=963.569    |
 | Etotal =875.672    grad(E)=96.535     E(BOND)=286.107    E(ANGL)=425.908    |
 | E(IMPR)=97.339     E(VDW )=15.578     E(CDIH)=28.826     E(NOE )=21.913     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1680.043        E(kin)=791.874       temperature=987.581    |
 | Etotal =888.169    grad(E)=95.818     E(BOND)=314.234    E(ANGL)=411.922    |
 | E(IMPR)=105.126    E(VDW )=15.055     E(CDIH)=28.870     E(NOE )=12.962     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1650.241        E(kin)=831.250       temperature=1036.690   |
 | Etotal =818.990    grad(E)=93.518     E(BOND)=303.891    E(ANGL)=369.870    |
 | E(IMPR)=85.095     E(VDW )=15.714     E(CDIH)=30.756     E(NOE )=13.664     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1689.928        E(kin)=789.049       temperature=984.058    |
 | Etotal =900.879    grad(E)=96.527     E(BOND)=294.742    E(ANGL)=421.819    |
 | E(IMPR)=102.025    E(VDW )=14.431     E(CDIH)=42.634     E(NOE )=25.229     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1664.848        E(kin)=792.616       temperature=988.507    |
 | Etotal =872.231    grad(E)=99.560     E(BOND)=292.793    E(ANGL)=415.099    |
 | E(IMPR)=95.691     E(VDW )=15.197     E(CDIH)=32.219     E(NOE )=21.232     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1710.299        E(kin)=846.753       temperature=1056.023   |
 | Etotal =863.546    grad(E)=100.990    E(BOND)=268.547    E(ANGL)=387.281    |
 | E(IMPR)=131.342    E(VDW )=14.693     E(CDIH)=31.426     E(NOE )=30.258     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1685.581        E(kin)=851.262       temperature=1061.646   |
 | Etotal =834.319    grad(E)=95.885     E(BOND)=250.631    E(ANGL)=383.746    |
 | E(IMPR)=126.741    E(VDW )=14.504     E(CDIH)=30.594     E(NOE )=28.103     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1683.483        E(kin)=821.871       temperature=1024.992   |
 | Etotal =861.613    grad(E)=96.139     E(BOND)=290.778    E(ANGL)=383.984    |
 | E(IMPR)=113.257    E(VDW )=14.735     E(CDIH)=28.899     E(NOE )=29.960     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1676.607        E(kin)=798.616       temperature=995.989    |
 | Etotal =877.991    grad(E)=100.212    E(BOND)=304.563    E(ANGL)=408.886    |
 | E(IMPR)=106.974    E(VDW )=15.042     E(CDIH)=29.321     E(NOE )=13.205     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1688.237        E(kin)=817.257       temperature=1019.237   |
 | Etotal =870.980    grad(E)=99.966     E(BOND)=283.686    E(ANGL)=423.405    |
 | E(IMPR)=84.060     E(VDW )=15.802     E(CDIH)=31.837     E(NOE )=32.191     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1686.053        E(kin)=757.076       temperature=944.183    |
 | Etotal =928.978    grad(E)=99.627     E(BOND)=353.481    E(ANGL)=403.734    |
 | E(IMPR)=100.236    E(VDW )=16.197     E(CDIH)=29.417     E(NOE )=25.913     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1692.998        E(kin)=785.841       temperature=980.058    |
 | Etotal =907.156    grad(E)=104.145    E(BOND)=266.974    E(ANGL)=463.959    |
 | E(IMPR)=116.613    E(VDW )=16.375     E(CDIH)=28.493     E(NOE )=14.743     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1676.987        E(kin)=805.996       temperature=1005.193   |
 | Etotal =870.991    grad(E)=98.658     E(BOND)=289.144    E(ANGL)=412.044    |
 | E(IMPR)=96.611     E(VDW )=17.645     E(CDIH)=37.683     E(NOE )=17.864     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1672.150        E(kin)=822.613       temperature=1025.918   |
 | Etotal =849.537    grad(E)=95.737     E(BOND)=299.967    E(ANGL)=369.921    |
 | E(IMPR)=103.826    E(VDW )=20.609     E(CDIH)=41.628     E(NOE )=13.585     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1689.894        E(kin)=799.151       temperature=996.657    |
 | Etotal =890.744    grad(E)=100.364    E(BOND)=289.803    E(ANGL)=428.344    |
 | E(IMPR)=95.209     E(VDW )=22.132     E(CDIH)=40.059     E(NOE )=15.197     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1682.004        E(kin)=780.166       temperature=972.980    |
 | Etotal =901.838    grad(E)=101.813    E(BOND)=318.477    E(ANGL)=405.045    |
 | E(IMPR)=108.323    E(VDW )=21.757     E(CDIH)=37.464     E(NOE )=10.773     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1668.428        E(kin)=812.453       temperature=1013.247   |
 | Etotal =855.975    grad(E)=91.297     E(BOND)=249.411    E(ANGL)=425.488    |
 | E(IMPR)=108.809    E(VDW )=22.019     E(CDIH)=33.411     E(NOE )=16.837     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1685.471        E(kin)=786.843       temperature=981.307    |
 | Etotal =898.628    grad(E)=100.560    E(BOND)=287.117    E(ANGL)=436.319    |
 | E(IMPR)=107.376    E(VDW )=20.868     E(CDIH)=31.625     E(NOE )=15.323     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1693.977        E(kin)=801.369       temperature=999.423    |
 | Etotal =892.608    grad(E)=100.981    E(BOND)=271.267    E(ANGL)=426.975    |
 | E(IMPR)=121.189    E(VDW )=20.055     E(CDIH)=26.236     E(NOE )=26.887     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1675.828        E(kin)=823.412       temperature=1026.914   |
 | Etotal =852.416    grad(E)=98.006     E(BOND)=302.097    E(ANGL)=383.882    |
 | E(IMPR)=96.663     E(VDW )=19.425     E(CDIH)=25.990     E(NOE )=24.359     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1690.621        E(kin)=819.716       temperature=1022.304   |
 | Etotal =870.905    grad(E)=98.746     E(BOND)=317.936    E(ANGL)=371.488    |
 | E(IMPR)=109.362    E(VDW )=19.071     E(CDIH)=35.119     E(NOE )=17.928     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1708.326        E(kin)=754.883       temperature=941.448    |
 | Etotal =953.444    grad(E)=107.422    E(BOND)=264.966    E(ANGL)=486.119    |
 | E(IMPR)=129.596    E(VDW )=17.509     E(CDIH)=33.645     E(NOE )=21.608     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1676.294        E(kin)=807.961       temperature=1007.644   |
 | Etotal =868.333    grad(E)=100.654    E(BOND)=303.683    E(ANGL)=386.244    |
 | E(IMPR)=116.410    E(VDW )=15.777     E(CDIH)=28.411     E(NOE )=17.808     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1662.240        E(kin)=810.571       temperature=1010.899   |
 | Etotal =851.669    grad(E)=95.248     E(BOND)=306.244    E(ANGL)=388.261    |
 | E(IMPR)=96.388     E(VDW )=15.032     E(CDIH)=29.313     E(NOE )=16.431     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1706.059        E(kin)=756.843       temperature=943.892    |
 | Etotal =949.216    grad(E)=105.339    E(BOND)=323.590    E(ANGL)=412.347    |
 | E(IMPR)=130.869    E(VDW )=14.672     E(CDIH)=38.115     E(NOE )=29.625     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1710.691        E(kin)=862.437       temperature=1075.584   |
 | Etotal =848.254    grad(E)=96.494     E(BOND)=248.420    E(ANGL)=410.349    |
 | E(IMPR)=110.587    E(VDW )=15.490     E(CDIH)=33.632     E(NOE )=29.777     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1710.037        E(kin)=797.255       temperature=994.293    |
 | Etotal =912.782    grad(E)=102.400    E(BOND)=283.576    E(ANGL)=437.013    |
 | E(IMPR)=114.076    E(VDW )=14.512     E(CDIH)=36.379     E(NOE )=27.226     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1725.483        E(kin)=801.304       temperature=999.342    |
 | Etotal =924.179    grad(E)=100.467    E(BOND)=273.278    E(ANGL)=471.884    |
 | E(IMPR)=118.999    E(VDW )=12.913     E(CDIH)=27.569     E(NOE )=19.537     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1689.520        E(kin)=847.884       temperature=1057.435   |
 | Etotal =841.635    grad(E)=100.200    E(BOND)=283.245    E(ANGL)=394.032    |
 | E(IMPR)=95.440     E(VDW )=13.102     E(CDIH)=29.515     E(NOE )=26.302     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1707.228        E(kin)=809.696       temperature=1009.808   |
 | Etotal =897.533    grad(E)=99.231     E(BOND)=296.654    E(ANGL)=424.814    |
 | E(IMPR)=103.299    E(VDW )=12.001     E(CDIH)=33.273     E(NOE )=27.491     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1701.989        E(kin)=840.769       temperature=1048.561   |
 | Etotal =861.220    grad(E)=98.324     E(BOND)=277.391    E(ANGL)=413.244    |
 | E(IMPR)=108.409    E(VDW )=11.680     E(CDIH)=35.453     E(NOE )=15.043     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1695.888        E(kin)=837.622       temperature=1044.636   |
 | Etotal =858.266    grad(E)=97.687     E(BOND)=297.100    E(ANGL)=392.551    |
 | E(IMPR)=104.244    E(VDW )=11.507     E(CDIH)=33.613     E(NOE )=19.252     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1670.211        E(kin)=819.628       temperature=1022.194   |
 | Etotal =850.583    grad(E)=98.246     E(BOND)=282.306    E(ANGL)=395.403    |
 | E(IMPR)=103.118    E(VDW )=11.848     E(CDIH)=27.138     E(NOE )=30.769     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1713.226        E(kin)=820.254       temperature=1022.976   |
 | Etotal =892.971    grad(E)=103.295    E(BOND)=278.780    E(ANGL)=417.701    |
 | E(IMPR)=124.710    E(VDW )=12.598     E(CDIH)=32.594     E(NOE )=26.588     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1683.636        E(kin)=812.834       temperature=1013.722   |
 | Etotal =870.802    grad(E)=100.295    E(BOND)=273.594    E(ANGL)=384.568    |
 | E(IMPR)=143.211    E(VDW )=13.256     E(CDIH)=25.984     E(NOE )=30.189     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1689.033        E(kin)=798.633       temperature=996.010    |
 | Etotal =890.401    grad(E)=102.364    E(BOND)=274.623    E(ANGL)=436.738    |
 | E(IMPR)=113.947    E(VDW )=14.136     E(CDIH)=27.535     E(NOE )=23.422     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1695.130        E(kin)=801.938       temperature=1000.133   |
 | Etotal =893.191    grad(E)=102.860    E(BOND)=295.665    E(ANGL)=399.291    |
 | E(IMPR)=131.054    E(VDW )=15.165     E(CDIH)=32.753     E(NOE )=19.262     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1697.121        E(kin)=778.144       temperature=970.458    |
 | Etotal =918.978    grad(E)=100.253    E(BOND)=321.621    E(ANGL)=398.266    |
 | E(IMPR)=126.894    E(VDW )=15.028     E(CDIH)=35.574     E(NOE )=21.595     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1729.980        E(kin)=775.017       temperature=966.559    |
 | Etotal =954.962    grad(E)=108.004    E(BOND)=319.485    E(ANGL)=436.524    |
 | E(IMPR)=116.646    E(VDW )=16.825     E(CDIH)=36.434     E(NOE )=29.048     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1671.861        E(kin)=781.946       temperature=975.200    |
 | Etotal =889.915    grad(E)=98.965     E(BOND)=282.084    E(ANGL)=424.766    |
 | E(IMPR)=115.190    E(VDW )=18.583     E(CDIH)=29.795     E(NOE )=19.496     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1708.351        E(kin)=759.123       temperature=946.736    |
 | Etotal =949.228    grad(E)=107.517    E(BOND)=348.574    E(ANGL)=404.063    |
 | E(IMPR)=130.989    E(VDW )=19.827     E(CDIH)=29.728     E(NOE )=16.048     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1697.098        E(kin)=789.311       temperature=984.385    |
 | Etotal =907.786    grad(E)=101.856    E(BOND)=312.403    E(ANGL)=386.254    |
 | E(IMPR)=131.874    E(VDW )=21.841     E(CDIH)=31.152     E(NOE )=24.262     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1726.391        E(kin)=827.349       temperature=1031.824   |
 | Etotal =899.041    grad(E)=103.450    E(BOND)=313.335    E(ANGL)=410.913    |
 | E(IMPR)=100.908    E(VDW )=21.793     E(CDIH)=36.410     E(NOE )=15.683     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1704.317        E(kin)=820.280       temperature=1023.008   |
 | Etotal =884.037    grad(E)=101.205    E(BOND)=311.936    E(ANGL)=400.552    |
 | E(IMPR)=98.083     E(VDW )=21.603     E(CDIH)=38.025     E(NOE )=13.837     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1696.164        E(kin)=778.634       temperature=971.069    |
 | Etotal =917.530    grad(E)=101.343    E(BOND)=271.509    E(ANGL)=451.094    |
 | E(IMPR)=116.354    E(VDW )=20.838     E(CDIH)=41.690     E(NOE )=16.046     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1721.245        E(kin)=810.103       temperature=1010.316   |
 | Etotal =911.142    grad(E)=102.108    E(BOND)=281.464    E(ANGL)=437.960    |
 | E(IMPR)=116.784    E(VDW )=20.677     E(CDIH)=41.568     E(NOE )=12.689     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1729.295        E(kin)=753.692       temperature=939.964    |
 | Etotal =975.603    grad(E)=110.780    E(BOND)=297.817    E(ANGL)=442.271    |
 | E(IMPR)=155.416    E(VDW )=20.135     E(CDIH)=46.462     E(NOE )=13.502     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1725.467        E(kin)=835.236       temperature=1041.660   |
 | Etotal =890.232    grad(E)=103.038    E(BOND)=290.108    E(ANGL)=371.233    |
 | E(IMPR)=136.924    E(VDW )=20.735     E(CDIH)=43.701     E(NOE )=27.530     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1754.127        E(kin)=807.442       temperature=1006.996   |
 | Etotal =946.685    grad(E)=106.964    E(BOND)=347.185    E(ANGL)=388.481    |
 | E(IMPR)=106.980    E(VDW )=20.648     E(CDIH)=53.987     E(NOE )=29.405     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1737.188        E(kin)=809.225       temperature=1009.220   |
 | Etotal =927.963    grad(E)=103.072    E(BOND)=289.035    E(ANGL)=424.322    |
 | E(IMPR)=115.785    E(VDW )=21.394     E(CDIH)=56.367     E(NOE )=21.060     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1720.346        E(kin)=811.020       temperature=1011.460   |
 | Etotal =909.326    grad(E)=98.192     E(BOND)=289.909    E(ANGL)=418.004    |
 | E(IMPR)=122.766    E(VDW )=20.329     E(CDIH)=43.684     E(NOE )=14.634     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1699.804        E(kin)=836.124       temperature=1042.768   |
 | Etotal =863.680    grad(E)=100.449    E(BOND)=304.522    E(ANGL)=363.962    |
 | E(IMPR)=117.192    E(VDW )=18.686     E(CDIH)=37.997     E(NOE )=21.321     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1660.286        E(kin)=793.391       temperature=989.473    |
 | Etotal =866.896    grad(E)=97.343     E(BOND)=278.091    E(ANGL)=401.889    |
 | E(IMPR)=115.105    E(VDW )=17.405     E(CDIH)=33.447     E(NOE )=20.959     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1676.045        E(kin)=832.226       temperature=1037.906   |
 | Etotal =843.819    grad(E)=98.968     E(BOND)=289.036    E(ANGL)=396.467    |
 | E(IMPR)=101.300    E(VDW )=16.713     E(CDIH)=30.225     E(NOE )=10.079     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1671.711        E(kin)=833.015       temperature=1038.890   |
 | Etotal =838.697    grad(E)=97.295     E(BOND)=277.235    E(ANGL)=378.877    |
 | E(IMPR)=110.625    E(VDW )=15.932     E(CDIH)=33.454     E(NOE )=22.574     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1668.608        E(kin)=825.664       temperature=1029.722   |
 | Etotal =842.944    grad(E)=97.181     E(BOND)=268.211    E(ANGL)=411.458    |
 | E(IMPR)=93.709     E(VDW )=15.034     E(CDIH)=36.552     E(NOE )=17.980     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1663.854        E(kin)=833.405       temperature=1039.376   |
 | Etotal =830.449    grad(E)=94.186     E(BOND)=289.228    E(ANGL)=385.241    |
 | E(IMPR)=96.930     E(VDW )=13.481     E(CDIH)=30.436     E(NOE )=15.134     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2864.947        E(kin)=820.532       temperature=1023.322   |
 | Etotal =2044.415   grad(E)=114.550    E(BOND)=270.922    E(ANGL)=419.706    |
 | E(IMPR)=112.158    E(VDW )=7.874      E(CDIH)=1215.437   E(NOE )=18.318     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1516.193        E(kin)=777.963       temperature=970.232    |
 | Etotal =738.231    grad(E)=71.803     E(BOND)=188.621    E(ANGL)=322.258    |
 | E(IMPR)=101.489    E(VDW )=11.657     E(CDIH)=53.181     E(NOE )=61.025     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02130     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1520.062        E(kin)=777.963       temperature=970.232    |
 | Etotal =742.099    grad(E)=71.806     E(BOND)=188.621    E(ANGL)=322.258    |
 | E(IMPR)=101.489    E(VDW )=15.526     E(CDIH)=53.181     E(NOE )=61.025     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1550.398        E(kin)=721.987       temperature=900.422    |
 | Etotal =828.412    grad(E)=78.264     E(BOND)=211.439    E(ANGL)=401.092    |
 | E(IMPR)=73.356     E(VDW )=12.026     E(CDIH)=32.197     E(NOE )=98.301     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00047     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1554.293        E(kin)=721.987       temperature=900.422    |
 | Etotal =832.306    grad(E)=78.266     E(BOND)=211.439    E(ANGL)=401.092    |
 | E(IMPR)=73.356     E(VDW )=15.920     E(CDIH)=32.197     E(NOE )=98.301     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1534.640        E(kin)=711.213       temperature=886.986    |
 | Etotal =823.427    grad(E)=78.034     E(BOND)=205.849    E(ANGL)=356.332    |
 | E(IMPR)=89.565     E(VDW )=46.309     E(CDIH)=60.836     E(NOE )=64.536     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04351     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1551.778        E(kin)=711.213       temperature=886.986    |
 | Etotal =840.564    grad(E)=78.040     E(BOND)=205.849    E(ANGL)=356.332    |
 | E(IMPR)=89.565     E(VDW )=63.447     E(CDIH)=60.836     E(NOE )=64.536     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1384.302        E(kin)=642.315       temperature=801.059    |
 | Etotal =741.988    grad(E)=77.313     E(BOND)=205.812    E(ANGL)=313.780    |
 | E(IMPR)=78.655     E(VDW )=14.031     E(CDIH)=27.646     E(NOE )=102.064    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00132     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1388.555        E(kin)=642.315       temperature=801.059    |
 | Etotal =746.240    grad(E)=77.314     E(BOND)=205.812    E(ANGL)=313.780    |
 | E(IMPR)=78.655     E(VDW )=18.283     E(CDIH)=27.646     E(NOE )=102.064    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1273.288        E(kin)=585.553       temperature=730.270    |
 | Etotal =687.735    grad(E)=74.979     E(BOND)=209.633    E(ANGL)=304.353    |
 | E(IMPR)=58.341     E(VDW )=20.098     E(CDIH)=22.084     E(NOE )=73.225     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973693     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1279.349        E(kin)=585.553       temperature=730.270    |
 | Etotal =693.796    grad(E)=74.976     E(BOND)=209.633    E(ANGL)=304.353    |
 | E(IMPR)=58.341     E(VDW )=26.159     E(CDIH)=22.084     E(NOE )=73.225     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1194.132        E(kin)=552.613       temperature=689.188    |
 | Etotal =641.520    grad(E)=72.017     E(BOND)=163.884    E(ANGL)=297.091    |
 | E(IMPR)=82.550     E(VDW )=22.187     E(CDIH)=20.415     E(NOE )=55.393     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.984554     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1200.315        E(kin)=552.613       temperature=689.188    |
 | Etotal =647.702    grad(E)=72.027     E(BOND)=163.884    E(ANGL)=297.091    |
 | E(IMPR)=82.550     E(VDW )=28.369     E(CDIH)=20.415     E(NOE )=55.393     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1131.823        E(kin)=514.001       temperature=641.033    |
 | Etotal =617.823    grad(E)=69.088     E(BOND)=157.100    E(ANGL)=266.563    |
 | E(IMPR)=63.376     E(VDW )=43.736     E(CDIH)=35.572     E(NOE )=51.474     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986205     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1145.881        E(kin)=514.001       temperature=641.033    |
 | Etotal =631.880    grad(E)=69.110     E(BOND)=157.100    E(ANGL)=266.563    |
 | E(IMPR)=63.376     E(VDW )=57.794     E(CDIH)=35.572     E(NOE )=51.474     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1078.522        E(kin)=476.192       temperature=593.880    |
 | Etotal =602.331    grad(E)=70.286     E(BOND)=173.707    E(ANGL)=253.196    |
 | E(IMPR)=63.651     E(VDW )=27.403     E(CDIH)=31.138     E(NOE )=53.235     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989800     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1085.551        E(kin)=476.192       temperature=593.880    |
 | Etotal =609.360    grad(E)=70.289     E(BOND)=173.707    E(ANGL)=253.196    |
 | E(IMPR)=63.651     E(VDW )=34.432     E(CDIH)=31.138     E(NOE )=53.235     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1002.208        E(kin)=440.080       temperature=548.843    |
 | Etotal =562.128    grad(E)=67.596     E(BOND)=168.825    E(ANGL)=233.113    |
 | E(IMPR)=52.095     E(VDW )=40.847     E(CDIH)=29.255     E(NOE )=37.993     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997897     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1013.156        E(kin)=440.080       temperature=548.843    |
 | Etotal =573.076    grad(E)=67.612     E(BOND)=168.825    E(ANGL)=233.113    |
 | E(IMPR)=52.095     E(VDW )=51.796     E(CDIH)=29.255     E(NOE )=37.993     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=919.913         E(kin)=426.115       temperature=531.427    |
 | Etotal =493.798    grad(E)=64.476     E(BOND)=136.170    E(ANGL)=205.383    |
 | E(IMPR)=53.885     E(VDW )=32.733     E(CDIH)=23.264     E(NOE )=42.362     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06285     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=928.171         E(kin)=426.115       temperature=531.427    |
 | Etotal =502.056    grad(E)=64.495     E(BOND)=136.170    E(ANGL)=205.383    |
 | E(IMPR)=53.885     E(VDW )=40.991     E(CDIH)=23.264     E(NOE )=42.362     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=843.324         E(kin)=353.964       temperature=441.445    |
 | Etotal =489.360    grad(E)=61.479     E(BOND)=119.742    E(ANGL)=212.092    |
 | E(IMPR)=48.008     E(VDW )=40.225     E(CDIH)=24.280     E(NOE )=45.013     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.980988     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=853.396         E(kin)=353.964       temperature=441.445    |
 | Etotal =499.432    grad(E)=61.496     E(BOND)=119.742    E(ANGL)=212.092    |
 | E(IMPR)=48.008     E(VDW )=50.297     E(CDIH)=24.280     E(NOE )=45.013     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=754.362         E(kin)=327.576       temperature=408.534    |
 | Etotal =426.786    grad(E)=61.509     E(BOND)=112.032    E(ANGL)=167.714    |
 | E(IMPR)=46.437     E(VDW )=34.028     E(CDIH)=11.801     E(NOE )=54.775     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02134     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=761.434         E(kin)=327.576       temperature=408.534    |
 | Etotal =433.859    grad(E)=61.536     E(BOND)=112.032    E(ANGL)=167.714    |
 | E(IMPR)=46.437     E(VDW )=41.100     E(CDIH)=11.801     E(NOE )=54.775     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=685.640         E(kin)=278.408       temperature=347.215    |
 | Etotal =407.232    grad(E)=55.990     E(BOND)=102.838    E(ANGL)=163.091    |
 | E(IMPR)=39.268     E(VDW )=25.650     E(CDIH)=13.598     E(NOE )=62.788     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992042     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=688.612         E(kin)=278.408       temperature=347.215    |
 | Etotal =410.205    grad(E)=56.009     E(BOND)=102.838    E(ANGL)=163.091    |
 | E(IMPR)=39.268     E(VDW )=28.622     E(CDIH)=13.598     E(NOE )=62.788     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=606.866         E(kin)=240.454       temperature=299.881    |
 | Etotal =366.412    grad(E)=54.336     E(BOND)=95.068     E(ANGL)=127.502    |
 | E(IMPR)=44.124     E(VDW )=18.959     E(CDIH)=16.355     E(NOE )=64.404     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999603     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=608.553         E(kin)=240.454       temperature=299.881    |
 | Etotal =368.099    grad(E)=54.345     E(BOND)=95.068     E(ANGL)=127.502    |
 | E(IMPR)=44.124     E(VDW )=20.646     E(CDIH)=16.355     E(NOE )=64.404     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=512.321         E(kin)=201.924       temperature=251.829    |
 | Etotal =310.397    grad(E)=48.992     E(BOND)=79.548     E(ANGL)=106.402    |
 | E(IMPR)=28.119     E(VDW )=22.516     E(CDIH)=17.546     E(NOE )=56.266     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00731     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=515.103         E(kin)=201.924       temperature=251.829    |
 | Etotal =313.179    grad(E)=49.045     E(BOND)=79.548     E(ANGL)=106.402    |
 | E(IMPR)=28.119     E(VDW )=25.298     E(CDIH)=17.546     E(NOE )=56.266     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=424.010         E(kin)=164.783       temperature=205.508    |
 | Etotal =259.227    grad(E)=44.873     E(BOND)=49.263     E(ANGL)=100.510    |
 | E(IMPR)=23.298     E(VDW )=15.074     E(CDIH)=6.875      E(NOE )=64.207     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02754     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=424.412         E(kin)=164.783       temperature=205.508    |
 | Etotal =259.629    grad(E)=44.900     E(BOND)=49.263     E(ANGL)=100.510    |
 | E(IMPR)=23.298     E(VDW )=15.477     E(CDIH)=6.875      E(NOE )=64.207     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=348.469         E(kin)=125.709       temperature=156.777    |
 | Etotal =222.760    grad(E)=40.962     E(BOND)=40.902     E(ANGL)=78.802     |
 | E(IMPR)=16.805     E(VDW )=8.162      E(CDIH)=12.384     E(NOE )=65.706     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04518     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=347.260         E(kin)=125.709       temperature=156.777    |
 | Etotal =221.551    grad(E)=40.942     E(BOND)=40.902     E(ANGL)=78.802     |
 | E(IMPR)=16.805     E(VDW )=6.953      E(CDIH)=12.384     E(NOE )=65.706     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=262.419         E(kin)=78.939        temperature=98.448     |
 | Etotal =183.480    grad(E)=32.798     E(BOND)=29.508     E(ANGL)=63.973     |
 | E(IMPR)=13.760     E(VDW )=3.755      E(CDIH)=10.131     E(NOE )=62.353     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.984478     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =134.606    grad(E)=3.185      E(BOND)=5.241      E(ANGL)=22.391     |
 | E(IMPR)=4.876      E(VDW )=30.020     E(CDIH)=9.802      E(NOE )=62.276     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =128.824    grad(E)=1.918      E(BOND)=4.367      E(ANGL)=21.108     |
 | E(IMPR)=4.027      E(VDW )=26.377     E(CDIH)=9.498      E(NOE )=63.447     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =125.255    grad(E)=1.847      E(BOND)=5.215      E(ANGL)=21.379     |
 | E(IMPR)=3.729      E(VDW )=22.981     E(CDIH)=9.809      E(NOE )=62.143     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.694    grad(E)=1.450      E(BOND)=4.847      E(ANGL)=20.880     |
 | E(IMPR)=3.557      E(VDW )=21.998     E(CDIH)=10.229     E(NOE )=61.182     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.339    grad(E)=1.275      E(BOND)=4.493      E(ANGL)=20.226     |
 | E(IMPR)=3.433      E(VDW )=21.427     E(CDIH)=9.821      E(NOE )=61.938     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.829    grad(E)=1.091      E(BOND)=4.312      E(ANGL)=19.467     |
 | E(IMPR)=3.453      E(VDW )=21.156     E(CDIH)=9.343      E(NOE )=62.098     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.394    grad(E)=1.216      E(BOND)=4.320      E(ANGL)=19.078     |
 | E(IMPR)=3.536      E(VDW )=20.281     E(CDIH)=9.580      E(NOE )=61.598     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.187    grad(E)=0.943      E(BOND)=4.565      E(ANGL)=19.111     |
 | E(IMPR)=3.372      E(VDW )=19.627     E(CDIH)=9.789      E(NOE )=60.723     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.231    grad(E)=1.178      E(BOND)=4.267      E(ANGL)=19.031     |
 | E(IMPR)=3.228      E(VDW )=19.295     E(CDIH)=9.814      E(NOE )=60.596     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.102    grad(E)=1.053      E(BOND)=3.897      E(ANGL)=18.901     |
 | E(IMPR)=3.263      E(VDW )=18.536     E(CDIH)=10.244     E(NOE )=60.259     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.350    grad(E)=0.938      E(BOND)=3.829      E(ANGL)=19.045     |
 | E(IMPR)=3.259      E(VDW )=18.343     E(CDIH)=10.226     E(NOE )=59.648     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.679    grad(E)=0.700      E(BOND)=3.827      E(ANGL)=19.371     |
 | E(IMPR)=3.342      E(VDW )=17.452     E(CDIH)=9.653      E(NOE )=60.034     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.147    grad(E)=0.797      E(BOND)=3.490      E(ANGL)=19.201     |
 | E(IMPR)=3.313      E(VDW )=17.256     E(CDIH)=9.607      E(NOE )=60.280     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.764    grad(E)=0.838      E(BOND)=3.520      E(ANGL)=19.166     |
 | E(IMPR)=3.316      E(VDW )=17.208     E(CDIH)=10.074     E(NOE )=59.481     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.503    grad(E)=0.614      E(BOND)=3.599      E(ANGL)=19.092     |
 | E(IMPR)=3.401      E(VDW )=17.272     E(CDIH)=10.172     E(NOE )=58.967     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.035    grad(E)=0.999      E(BOND)=3.727      E(ANGL)=18.771     |
 | E(IMPR)=3.447      E(VDW )=17.148     E(CDIH)=10.019     E(NOE )=58.923     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.653    grad(E)=0.563      E(BOND)=3.856      E(ANGL)=18.817     |
 | E(IMPR)=3.458      E(VDW )=16.878     E(CDIH)=9.968      E(NOE )=58.677     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.375    grad(E)=0.596      E(BOND)=3.651      E(ANGL)=18.870     |
 | E(IMPR)=3.377      E(VDW )=16.651     E(CDIH)=10.207     E(NOE )=58.619     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.170    grad(E)=0.479      E(BOND)=3.699      E(ANGL)=18.938     |
 | E(IMPR)=3.280      E(VDW )=16.513     E(CDIH)=10.258     E(NOE )=58.482     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.017    grad(E)=0.324      E(BOND)=3.807      E(ANGL)=18.856     |
 | E(IMPR)=3.329      E(VDW )=16.269     E(CDIH)=10.268     E(NOE )=58.489     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.884    grad(E)=0.448      E(BOND)=3.756      E(ANGL)=18.653     |
 | E(IMPR)=3.331      E(VDW )=16.227     E(CDIH)=10.229     E(NOE )=58.688     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.757    grad(E)=0.370      E(BOND)=3.732      E(ANGL)=18.577     |
 | E(IMPR)=3.305      E(VDW )=16.345     E(CDIH)=10.213     E(NOE )=58.586     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.643    grad(E)=0.400      E(BOND)=3.690      E(ANGL)=18.493     |
 | E(IMPR)=3.308      E(VDW )=16.395     E(CDIH)=10.270     E(NOE )=58.488     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.497    grad(E)=0.354      E(BOND)=3.654      E(ANGL)=18.442     |
 | E(IMPR)=3.330      E(VDW )=16.184     E(CDIH)=10.389     E(NOE )=58.498     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.362    grad(E)=0.472      E(BOND)=3.600      E(ANGL)=18.363     |
 | E(IMPR)=3.325      E(VDW )=16.259     E(CDIH)=10.250     E(NOE )=58.566     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.105    grad(E)=0.496      E(BOND)=3.638      E(ANGL)=18.440     |
 | E(IMPR)=3.273      E(VDW )=15.941     E(CDIH)=10.204     E(NOE )=58.608     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.820    grad(E)=0.654      E(BOND)=3.704      E(ANGL)=18.580     |
 | E(IMPR)=3.348      E(VDW )=15.802     E(CDIH)=10.526     E(NOE )=57.861     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.566    grad(E)=0.487      E(BOND)=3.645      E(ANGL)=18.610     |
 | E(IMPR)=3.366      E(VDW )=15.749     E(CDIH)=10.682     E(NOE )=57.513     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.443    grad(E)=0.417      E(BOND)=3.591      E(ANGL)=18.481     |
 | E(IMPR)=3.390      E(VDW )=15.749     E(CDIH)=10.760     E(NOE )=57.472     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.275    grad(E)=0.472      E(BOND)=3.643      E(ANGL)=18.463     |
 | E(IMPR)=3.335      E(VDW )=15.714     E(CDIH)=10.680     E(NOE )=57.439     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.151    grad(E)=0.394      E(BOND)=3.638      E(ANGL)=18.345     |
 | E(IMPR)=3.378      E(VDW )=15.707     E(CDIH)=10.650     E(NOE )=57.433     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.057    grad(E)=0.213      E(BOND)=3.664      E(ANGL)=18.421     |
 | E(IMPR)=3.340      E(VDW )=15.712     E(CDIH)=10.826     E(NOE )=57.094     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.023    grad(E)=0.243      E(BOND)=3.677      E(ANGL)=18.420     |
 | E(IMPR)=3.341      E(VDW )=15.652     E(CDIH)=10.925     E(NOE )=57.008     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.943    grad(E)=0.335      E(BOND)=3.725      E(ANGL)=18.542     |
 | E(IMPR)=3.293      E(VDW )=15.590     E(CDIH)=10.821     E(NOE )=56.971     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.847    grad(E)=0.300      E(BOND)=3.661      E(ANGL)=18.443     |
 | E(IMPR)=3.278      E(VDW )=15.524     E(CDIH)=10.869     E(NOE )=57.071     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.749    grad(E)=0.224      E(BOND)=3.603      E(ANGL)=18.424     |
 | E(IMPR)=3.280      E(VDW )=15.532     E(CDIH)=11.087     E(NOE )=56.823     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.686    grad(E)=0.244      E(BOND)=3.602      E(ANGL)=18.444     |
 | E(IMPR)=3.279      E(VDW )=15.566     E(CDIH)=11.058     E(NOE )=56.738     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.656    grad(E)=0.173      E(BOND)=3.591      E(ANGL)=18.430     |
 | E(IMPR)=3.256      E(VDW )=15.563     E(CDIH)=10.970     E(NOE )=56.846     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0001 -----------------------
 | Etotal =108.630    grad(E)=0.173      E(BOND)=3.616      E(ANGL)=18.402     |
 | E(IMPR)=3.272      E(VDW )=15.540     E(CDIH)=10.951     E(NOE )=56.849     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.597    grad(E)=0.214      E(BOND)=3.634      E(ANGL)=18.424     |
 | E(IMPR)=3.267      E(VDW )=15.550     E(CDIH)=11.058     E(NOE )=56.665     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.079 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.079  E(NOE)=  41.439

 NOEPRI: RMS diff. =   0.083,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.083,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.832218E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.526  Energy=    0.009 C=    1.000 Equil=  -70.065 Delta=   -5.539
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.129  Energy=    0.034 C=    1.000 Equil=  -31.762 Delta=  -10.633
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.750
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.75003     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.365500E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.494
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.493838     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.387
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.387308     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_76.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_76.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    77.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.161363455E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.10184     -0.32794      0.24667
         ang. mom. [amu A/ps]  : -26030.33112  32807.87823  33551.32653
         kin. ener. [Kcal/mol] :      5.74657
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1571.181        E(kin)=791.652       temperature=987.305    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1970.017        E(kin)=812.904       temperature=1013.808   |
 | Etotal =1157.113   grad(E)=60.270     E(BOND)=232.220    E(ANGL)=355.865    |
 | E(IMPR)=101.146    E(VDW )=11.804     E(CDIH)=149.808    E(NOE )=306.269    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1910.664        E(kin)=792.431       temperature=988.276    |
 | Etotal =1118.233   grad(E)=58.792     E(BOND)=248.077    E(ANGL)=372.598    |
 | E(IMPR)=116.711    E(VDW )=14.969     E(CDIH)=110.168    E(NOE )=255.710    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1849.838        E(kin)=843.170       temperature=1051.555   |
 | Etotal =1006.669   grad(E)=58.148     E(BOND)=197.671    E(ANGL)=388.964    |
 | E(IMPR)=99.187     E(VDW )=17.640     E(CDIH)=100.785    E(NOE )=202.421    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1830.680        E(kin)=777.769       temperature=969.991    |
 | Etotal =1052.911   grad(E)=59.399     E(BOND)=220.609    E(ANGL)=430.879    |
 | E(IMPR)=103.335    E(VDW )=21.767     E(CDIH)=99.484     E(NOE )=176.836    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1806.404        E(kin)=814.563       temperature=1015.878   |
 | Etotal =991.841    grad(E)=59.628     E(BOND)=247.884    E(ANGL)=369.646    |
 | E(IMPR)=78.615     E(VDW )=21.006     E(CDIH)=83.404     E(NOE )=191.288    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1728.909        E(kin)=788.677       temperature=983.594    |
 | Etotal =940.232    grad(E)=56.728     E(BOND)=247.198    E(ANGL)=335.553    |
 | E(IMPR)=64.956     E(VDW )=21.416     E(CDIH)=83.693     E(NOE )=187.415    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1756.470        E(kin)=786.560       temperature=980.955    |
 | Etotal =969.910    grad(E)=54.832     E(BOND)=206.586    E(ANGL)=386.595    |
 | E(IMPR)=103.432    E(VDW )=23.344     E(CDIH)=84.979     E(NOE )=164.974    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1730.043        E(kin)=810.128       temperature=1010.346   |
 | Etotal =919.915    grad(E)=58.005     E(BOND)=216.439    E(ANGL)=336.175    |
 | E(IMPR)=103.283    E(VDW )=19.806     E(CDIH)=91.933     E(NOE )=152.279    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1664.494        E(kin)=828.270       temperature=1032.973   |
 | Etotal =836.224    grad(E)=55.206     E(BOND)=206.595    E(ANGL)=327.274    |
 | E(IMPR)=75.306     E(VDW )=19.844     E(CDIH)=83.274     E(NOE )=123.932    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1728.080        E(kin)=799.243       temperature=996.771    |
 | Etotal =928.837    grad(E)=57.308     E(BOND)=190.492    E(ANGL)=367.128    |
 | E(IMPR)=102.848    E(VDW )=20.730     E(CDIH)=106.725    E(NOE )=140.914    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1760.634        E(kin)=776.944       temperature=968.962    |
 | Etotal =983.689    grad(E)=59.899     E(BOND)=199.396    E(ANGL)=420.431    |
 | E(IMPR)=106.391    E(VDW )=21.374     E(CDIH)=112.025    E(NOE )=124.073    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1714.785        E(kin)=809.797       temperature=1009.934   |
 | Etotal =904.989    grad(E)=57.206     E(BOND)=220.483    E(ANGL)=348.393    |
 | E(IMPR)=79.713     E(VDW )=22.121     E(CDIH)=117.259    E(NOE )=117.019    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1632.094        E(kin)=812.186       temperature=1012.913   |
 | Etotal =819.908    grad(E)=53.508     E(BOND)=200.463    E(ANGL)=353.830    |
 | E(IMPR)=77.120     E(VDW )=21.738     E(CDIH)=83.088     E(NOE )=83.669     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1549.615        E(kin)=762.074       temperature=950.417    |
 | Etotal =787.540    grad(E)=54.882     E(BOND)=201.216    E(ANGL)=354.771    |
 | E(IMPR)=90.799     E(VDW )=20.542     E(CDIH)=71.341     E(NOE )=48.871     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1646.680        E(kin)=757.494       temperature=944.704    |
 | Etotal =889.186    grad(E)=55.940     E(BOND)=200.524    E(ANGL)=416.759    |
 | E(IMPR)=110.365    E(VDW )=19.233     E(CDIH)=76.472     E(NOE )=65.833     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1610.394        E(kin)=800.106       temperature=997.848    |
 | Etotal =810.288    grad(E)=56.314     E(BOND)=207.636    E(ANGL)=354.894    |
 | E(IMPR)=91.583     E(VDW )=16.344     E(CDIH)=71.285     E(NOE )=68.546     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1585.860        E(kin)=813.388       temperature=1014.413   |
 | Etotal =772.472    grad(E)=51.678     E(BOND)=190.595    E(ANGL)=335.106    |
 | E(IMPR)=103.499    E(VDW )=18.202     E(CDIH)=81.152     E(NOE )=43.918     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1574.240        E(kin)=796.751       temperature=993.664    |
 | Etotal =777.489    grad(E)=54.977     E(BOND)=202.005    E(ANGL)=363.582    |
 | E(IMPR)=72.945     E(VDW )=18.775     E(CDIH)=77.233     E(NOE )=42.949     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1588.484        E(kin)=845.346       temperature=1054.268   |
 | Etotal =743.139    grad(E)=52.800     E(BOND)=190.694    E(ANGL)=341.597    |
 | E(IMPR)=93.613     E(VDW )=23.034     E(CDIH)=69.025     E(NOE )=25.176     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1566.155        E(kin)=775.102       temperature=966.664    |
 | Etotal =791.054    grad(E)=55.830     E(BOND)=211.682    E(ANGL)=360.984    |
 | E(IMPR)=88.911     E(VDW )=21.828     E(CDIH)=69.340     E(NOE )=38.309     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1557.145        E(kin)=833.941       temperature=1040.045   |
 | Etotal =723.204    grad(E)=50.848     E(BOND)=172.338    E(ANGL)=324.847    |
 | E(IMPR)=95.488     E(VDW )=22.927     E(CDIH)=73.342     E(NOE )=34.261     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1551.748        E(kin)=767.341       temperature=956.985    |
 | Etotal =784.407    grad(E)=54.972     E(BOND)=205.938    E(ANGL)=353.323    |
 | E(IMPR)=88.923     E(VDW )=27.291     E(CDIH)=66.779     E(NOE )=42.152     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1615.417        E(kin)=772.166       temperature=963.003    |
 | Etotal =843.251    grad(E)=56.121     E(BOND)=214.109    E(ANGL)=378.861    |
 | E(IMPR)=96.460     E(VDW )=30.187     E(CDIH)=70.449     E(NOE )=53.186     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1567.972        E(kin)=791.234       temperature=986.783    |
 | Etotal =776.738    grad(E)=53.581     E(BOND)=197.354    E(ANGL)=353.710    |
 | E(IMPR)=86.008     E(VDW )=30.801     E(CDIH)=67.844     E(NOE )=41.021     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1561.701        E(kin)=769.332       temperature=959.469    |
 | Etotal =792.368    grad(E)=54.539     E(BOND)=202.268    E(ANGL)=334.981    |
 | E(IMPR)=114.322    E(VDW )=26.902     E(CDIH)=84.355     E(NOE )=29.540     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1590.841        E(kin)=796.836       temperature=993.770    |
 | Etotal =794.005    grad(E)=54.893     E(BOND)=204.564    E(ANGL)=358.055    |
 | E(IMPR)=85.235     E(VDW )=26.573     E(CDIH)=70.627     E(NOE )=48.950     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1581.061        E(kin)=782.307       temperature=975.650    |
 | Etotal =798.755    grad(E)=52.464     E(BOND)=182.118    E(ANGL)=370.428    |
 | E(IMPR)=114.184    E(VDW )=26.928     E(CDIH)=39.305     E(NOE )=65.793     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1583.653        E(kin)=779.730       temperature=972.436    |
 | Etotal =803.923    grad(E)=56.598     E(BOND)=200.104    E(ANGL)=386.882    |
 | E(IMPR)=104.489    E(VDW )=26.087     E(CDIH)=55.128     E(NOE )=31.232     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1558.835        E(kin)=763.719       temperature=952.468    |
 | Etotal =795.116    grad(E)=55.539     E(BOND)=236.639    E(ANGL)=346.351    |
 | E(IMPR)=101.102    E(VDW )=24.661     E(CDIH)=56.078     E(NOE )=30.286     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1576.395        E(kin)=840.435       temperature=1048.144   |
 | Etotal =735.960    grad(E)=53.337     E(BOND)=181.770    E(ANGL)=351.306    |
 | E(IMPR)=79.099     E(VDW )=25.294     E(CDIH)=73.507     E(NOE )=24.985     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1608.486        E(kin)=799.563       temperature=997.171    |
 | Etotal =808.922    grad(E)=57.349     E(BOND)=216.061    E(ANGL)=379.278    |
 | E(IMPR)=76.478     E(VDW )=26.470     E(CDIH)=74.888     E(NOE )=35.747     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1544.558        E(kin)=797.913       temperature=995.113    |
 | Etotal =746.645    grad(E)=57.750     E(BOND)=209.568    E(ANGL)=337.211    |
 | E(IMPR)=82.283     E(VDW )=28.358     E(CDIH)=70.624     E(NOE )=18.601     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1575.546        E(kin)=839.540       temperature=1047.028   |
 | Etotal =736.006    grad(E)=52.575     E(BOND)=190.885    E(ANGL)=340.740    |
 | E(IMPR)=83.549     E(VDW )=26.976     E(CDIH)=69.073     E(NOE )=24.784     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1562.111        E(kin)=793.975       temperature=990.201    |
 | Etotal =768.136    grad(E)=59.050     E(BOND)=235.437    E(ANGL)=316.883    |
 | E(IMPR)=77.721     E(VDW )=26.418     E(CDIH)=79.857     E(NOE )=31.821     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1622.734        E(kin)=806.420       temperature=1005.722   |
 | Etotal =816.314    grad(E)=55.860     E(BOND)=206.134    E(ANGL)=363.822    |
 | E(IMPR)=96.701     E(VDW )=28.576     E(CDIH)=66.166     E(NOE )=54.915     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1576.236        E(kin)=764.766       temperature=953.774    |
 | Etotal =811.470    grad(E)=57.321     E(BOND)=214.391    E(ANGL)=398.128    |
 | E(IMPR)=79.431     E(VDW )=28.025     E(CDIH)=77.188     E(NOE )=14.307     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1563.604        E(kin)=792.343       temperature=988.166    |
 | Etotal =771.261    grad(E)=56.215     E(BOND)=199.217    E(ANGL)=339.169    |
 | E(IMPR)=100.251    E(VDW )=26.581     E(CDIH)=70.207     E(NOE )=35.834     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1529.288        E(kin)=788.392       temperature=983.239    |
 | Etotal =740.896    grad(E)=57.577     E(BOND)=182.231    E(ANGL)=347.619    |
 | E(IMPR)=101.219    E(VDW )=25.820     E(CDIH)=52.039     E(NOE )=31.968     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1545.975        E(kin)=779.343       temperature=971.953    |
 | Etotal =766.632    grad(E)=55.618     E(BOND)=195.902    E(ANGL)=370.243    |
 | E(IMPR)=100.260    E(VDW )=24.668     E(CDIH)=46.224     E(NOE )=29.337     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1550.296        E(kin)=772.322       temperature=963.198    |
 | Etotal =777.973    grad(E)=56.484     E(BOND)=187.264    E(ANGL)=386.268    |
 | E(IMPR)=96.299     E(VDW )=24.881     E(CDIH)=49.515     E(NOE )=33.746     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1579.630        E(kin)=806.552       temperature=1005.887   |
 | Etotal =773.078    grad(E)=55.779     E(BOND)=189.410    E(ANGL)=382.001    |
 | E(IMPR)=93.781     E(VDW )=24.370     E(CDIH)=49.125     E(NOE )=34.391     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1538.802        E(kin)=829.499       temperature=1034.506   |
 | Etotal =709.303    grad(E)=55.631     E(BOND)=180.763    E(ANGL)=324.121    |
 | E(IMPR)=99.316     E(VDW )=25.182     E(CDIH)=46.949     E(NOE )=32.973     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1540.310        E(kin)=817.478       temperature=1019.513   |
 | Etotal =722.832    grad(E)=53.510     E(BOND)=184.940    E(ANGL)=323.038    |
 | E(IMPR)=109.188    E(VDW )=27.421     E(CDIH)=51.994     E(NOE )=26.251     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1602.878        E(kin)=794.880       temperature=991.331    |
 | Etotal =807.997    grad(E)=56.655     E(BOND)=229.130    E(ANGL)=346.645    |
 | E(IMPR)=90.638     E(VDW )=28.499     E(CDIH)=59.109     E(NOE )=53.976     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1631.153        E(kin)=809.997       temperature=1010.183   |
 | Etotal =821.156    grad(E)=59.751     E(BOND)=221.103    E(ANGL)=368.161    |
 | E(IMPR)=101.428    E(VDW )=30.323     E(CDIH)=46.894     E(NOE )=53.247     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1631.031        E(kin)=819.215       temperature=1021.679   |
 | Etotal =811.817    grad(E)=56.727     E(BOND)=227.446    E(ANGL)=388.341    |
 | E(IMPR)=83.443     E(VDW )=29.181     E(CDIH)=38.982     E(NOE )=44.424     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1618.609        E(kin)=803.488       temperature=1002.066   |
 | Etotal =815.121    grad(E)=57.001     E(BOND)=206.925    E(ANGL)=385.707    |
 | E(IMPR)=102.707    E(VDW )=31.382     E(CDIH)=40.945     E(NOE )=47.455     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1611.357        E(kin)=837.489       temperature=1044.470   |
 | Etotal =773.868    grad(E)=55.032     E(BOND)=180.844    E(ANGL)=382.352    |
 | E(IMPR)=75.536     E(VDW )=35.588     E(CDIH)=35.105     E(NOE )=64.444     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1590.128        E(kin)=812.314       temperature=1013.073   |
 | Etotal =777.814    grad(E)=56.598     E(BOND)=217.556    E(ANGL)=344.563    |
 | E(IMPR)=94.414     E(VDW )=33.667     E(CDIH)=39.555     E(NOE )=48.059     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1589.466        E(kin)=793.728       temperature=989.894    |
 | Etotal =795.738    grad(E)=59.052     E(BOND)=209.699    E(ANGL)=380.803    |
 | E(IMPR)=81.501     E(VDW )=30.368     E(CDIH)=31.871     E(NOE )=61.496     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1605.250        E(kin)=861.630       temperature=1074.577   |
 | Etotal =743.620    grad(E)=57.432     E(BOND)=205.175    E(ANGL)=375.493    |
 | E(IMPR)=65.661     E(VDW )=27.835     E(CDIH)=31.542     E(NOE )=37.914     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1564.862        E(kin)=775.726       temperature=967.443    |
 | Etotal =789.136    grad(E)=59.027     E(BOND)=220.995    E(ANGL)=378.458    |
 | E(IMPR)=76.925     E(VDW )=26.482     E(CDIH)=46.628     E(NOE )=39.649     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1577.685        E(kin)=884.189       temperature=1102.711   |
 | Etotal =693.496    grad(E)=54.032     E(BOND)=195.777    E(ANGL)=308.969    |
 | E(IMPR)=59.397     E(VDW )=24.170     E(CDIH)=61.992     E(NOE )=43.192     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1607.079        E(kin)=745.820       temperature=930.146    |
 | Etotal =861.259    grad(E)=59.771     E(BOND)=257.633    E(ANGL)=374.527    |
 | E(IMPR)=98.007     E(VDW )=24.222     E(CDIH)=68.600     E(NOE )=38.269     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1627.026        E(kin)=787.333       temperature=981.918    |
 | Etotal =839.694    grad(E)=58.338     E(BOND)=225.684    E(ANGL)=412.888    |
 | E(IMPR)=103.446    E(VDW )=29.670     E(CDIH)=51.683     E(NOE )=16.322     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1654.269        E(kin)=792.019       temperature=987.763    |
 | Etotal =862.250    grad(E)=59.110     E(BOND)=230.330    E(ANGL)=404.796    |
 | E(IMPR)=96.722     E(VDW )=30.703     E(CDIH)=62.271     E(NOE )=37.429     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1617.390        E(kin)=802.056       temperature=1000.280   |
 | Etotal =815.334    grad(E)=59.460     E(BOND)=229.380    E(ANGL)=378.630    |
 | E(IMPR)=73.530     E(VDW )=35.064     E(CDIH)=56.629     E(NOE )=42.102     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1647.292        E(kin)=776.719       temperature=968.681    |
 | Etotal =870.573    grad(E)=58.792     E(BOND)=223.491    E(ANGL)=459.096    |
 | E(IMPR)=93.051     E(VDW )=36.471     E(CDIH)=35.318     E(NOE )=23.146     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1612.087        E(kin)=819.354       temperature=1021.853   |
 | Etotal =792.733    grad(E)=58.992     E(BOND)=232.998    E(ANGL)=370.131    |
 | E(IMPR)=104.354    E(VDW )=37.657     E(CDIH)=24.258     E(NOE )=23.335     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1567.443        E(kin)=818.537       temperature=1020.834   |
 | Etotal =748.906    grad(E)=57.955     E(BOND)=209.435    E(ANGL)=353.283    |
 | E(IMPR)=79.948     E(VDW )=44.819     E(CDIH)=31.540     E(NOE )=29.882     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1605.209        E(kin)=848.579       temperature=1058.300   |
 | Etotal =756.631    grad(E)=57.865     E(BOND)=193.319    E(ANGL)=358.479    |
 | E(IMPR)=90.677     E(VDW )=53.415     E(CDIH)=35.092     E(NOE )=25.649     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1656.527        E(kin)=793.005       temperature=988.992    |
 | Etotal =863.522    grad(E)=61.498     E(BOND)=261.725    E(ANGL)=377.744    |
 | E(IMPR)=103.964    E(VDW )=59.967     E(CDIH)=27.935     E(NOE )=32.187     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1651.696        E(kin)=797.033       temperature=994.015    |
 | Etotal =854.663    grad(E)=60.921     E(BOND)=257.756    E(ANGL)=405.342    |
 | E(IMPR)=88.139     E(VDW )=59.368     E(CDIH)=25.274     E(NOE )=18.784     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1626.100        E(kin)=798.071       temperature=995.310    |
 | Etotal =828.029    grad(E)=58.119     E(BOND)=244.222    E(ANGL)=383.118    |
 | E(IMPR)=79.712     E(VDW )=57.715     E(CDIH)=32.096     E(NOE )=31.167     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1644.543        E(kin)=812.937       temperature=1013.850   |
 | Etotal =831.605    grad(E)=59.359     E(BOND)=241.894    E(ANGL)=381.553    |
 | E(IMPR)=99.950     E(VDW )=52.761     E(CDIH)=39.900     E(NOE )=15.547     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1634.388        E(kin)=814.943       temperature=1016.352   |
 | Etotal =819.445    grad(E)=60.513     E(BOND)=239.648    E(ANGL)=367.784    |
 | E(IMPR)=87.150     E(VDW )=49.706     E(CDIH)=39.496     E(NOE )=35.660     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1631.083        E(kin)=819.170       temperature=1021.623   |
 | Etotal =811.913    grad(E)=57.979     E(BOND)=232.452    E(ANGL)=381.897    |
 | E(IMPR)=68.389     E(VDW )=46.151     E(CDIH)=43.301     E(NOE )=39.723     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1583.008        E(kin)=805.425       temperature=1004.482   |
 | Etotal =777.582    grad(E)=57.993     E(BOND)=226.992    E(ANGL)=356.117    |
 | E(IMPR)=74.460     E(VDW )=46.806     E(CDIH)=41.780     E(NOE )=31.428     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1600.876        E(kin)=828.360       temperature=1033.085   |
 | Etotal =772.516    grad(E)=59.116     E(BOND)=209.722    E(ANGL)=366.768    |
 | E(IMPR)=82.751     E(VDW )=46.549     E(CDIH)=45.086     E(NOE )=21.640     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1652.589        E(kin)=826.893       temperature=1031.255   |
 | Etotal =825.696    grad(E)=62.210     E(BOND)=234.479    E(ANGL)=391.993    |
 | E(IMPR)=85.390     E(VDW )=45.054     E(CDIH)=36.120     E(NOE )=32.661     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1621.722        E(kin)=778.822       temperature=971.304    |
 | Etotal =842.900    grad(E)=61.652     E(BOND)=230.704    E(ANGL)=395.023    |
 | E(IMPR)=103.012    E(VDW )=43.156     E(CDIH)=32.068     E(NOE )=38.938     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1595.703        E(kin)=886.586       temperature=1105.701   |
 | Etotal =709.117    grad(E)=55.840     E(BOND)=205.386    E(ANGL)=312.819    |
 | E(IMPR)=81.170     E(VDW )=42.445     E(CDIH)=38.396     E(NOE )=28.901     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1594.624        E(kin)=799.026       temperature=996.501    |
 | Etotal =795.598    grad(E)=60.804     E(BOND)=238.572    E(ANGL)=368.092    |
 | E(IMPR)=75.340     E(VDW )=38.616     E(CDIH)=42.364     E(NOE )=32.614     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1582.745        E(kin)=798.542       temperature=995.897    |
 | Etotal =784.203    grad(E)=62.074     E(BOND)=226.226    E(ANGL)=374.629    |
 | E(IMPR)=83.975     E(VDW )=34.979     E(CDIH)=47.575     E(NOE )=16.819     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1552.941        E(kin)=818.229       temperature=1020.450   |
 | Etotal =734.713    grad(E)=59.477     E(BOND)=220.624    E(ANGL)=325.374    |
 | E(IMPR)=89.033     E(VDW )=29.033     E(CDIH)=49.668     E(NOE )=20.981     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1553.836        E(kin)=800.835       temperature=998.758    |
 | Etotal =753.000    grad(E)=58.949     E(BOND)=241.412    E(ANGL)=325.048    |
 | E(IMPR)=90.745     E(VDW )=25.056     E(CDIH)=55.350     E(NOE )=15.389     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1571.881        E(kin)=816.532       temperature=1018.334   |
 | Etotal =755.349    grad(E)=58.352     E(BOND)=190.632    E(ANGL)=371.430    |
 | E(IMPR)=95.507     E(VDW )=24.319     E(CDIH)=65.425     E(NOE )=8.036      |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1568.778        E(kin)=784.774       temperature=978.727    |
 | Etotal =784.004    grad(E)=60.938     E(BOND)=231.491    E(ANGL)=373.909    |
 | E(IMPR)=88.041     E(VDW )=23.022     E(CDIH)=51.356     E(NOE )=16.185     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1560.958        E(kin)=830.098       temperature=1035.253   |
 | Etotal =730.860    grad(E)=57.376     E(BOND)=207.129    E(ANGL)=354.850    |
 | E(IMPR)=87.204     E(VDW )=22.176     E(CDIH)=43.351     E(NOE )=16.149     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1565.200        E(kin)=783.008       temperature=976.524    |
 | Etotal =782.192    grad(E)=60.675     E(BOND)=215.795    E(ANGL)=397.442    |
 | E(IMPR)=88.479     E(VDW )=21.512     E(CDIH)=43.309     E(NOE )=15.654     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1566.170        E(kin)=785.305       temperature=979.389    |
 | Etotal =780.865    grad(E)=60.024     E(BOND)=230.700    E(ANGL)=361.739    |
 | E(IMPR)=90.874     E(VDW )=19.519     E(CDIH)=43.895     E(NOE )=34.139     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1591.479        E(kin)=791.005       temperature=986.497    |
 | Etotal =800.475    grad(E)=60.334     E(BOND)=241.379    E(ANGL)=374.054    |
 | E(IMPR)=98.357     E(VDW )=18.275     E(CDIH)=49.004     E(NOE )=19.406     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1572.581        E(kin)=760.123       temperature=947.984    |
 | Etotal =812.457    grad(E)=60.532     E(BOND)=242.914    E(ANGL)=401.431    |
 | E(IMPR)=70.583     E(VDW )=17.588     E(CDIH)=49.085     E(NOE )=30.857     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1603.756        E(kin)=828.179       temperature=1032.859   |
 | Etotal =775.577    grad(E)=59.109     E(BOND)=248.363    E(ANGL)=347.950    |
 | E(IMPR)=91.323     E(VDW )=19.516     E(CDIH)=48.633     E(NOE )=19.792     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1574.137        E(kin)=790.789       temperature=986.229    |
 | Etotal =783.348    grad(E)=59.546     E(BOND)=249.034    E(ANGL)=359.069    |
 | E(IMPR)=70.346     E(VDW )=21.662     E(CDIH)=56.048     E(NOE )=27.189     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1561.527        E(kin)=805.626       temperature=1004.732   |
 | Etotal =755.902    grad(E)=60.636     E(BOND)=234.675    E(ANGL)=351.460    |
 | E(IMPR)=76.276     E(VDW )=22.633     E(CDIH)=54.540     E(NOE )=16.318     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1572.402        E(kin)=779.665       temperature=972.356    |
 | Etotal =792.736    grad(E)=61.513     E(BOND)=226.122    E(ANGL)=386.938    |
 | E(IMPR)=89.600     E(VDW )=22.364     E(CDIH)=50.486     E(NOE )=17.225     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1590.497        E(kin)=822.904       temperature=1026.280   |
 | Etotal =767.593    grad(E)=60.966     E(BOND)=239.665    E(ANGL)=318.150    |
 | E(IMPR)=113.508    E(VDW )=24.765     E(CDIH)=61.881     E(NOE )=9.625      |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1599.817        E(kin)=802.585       temperature=1000.940   |
 | Etotal =797.233    grad(E)=62.666     E(BOND)=254.775    E(ANGL)=361.961    |
 | E(IMPR)=73.365     E(VDW )=22.694     E(CDIH)=62.192     E(NOE )=22.246     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1569.592        E(kin)=757.064       temperature=944.168    |
 | Etotal =812.529    grad(E)=61.979     E(BOND)=260.421    E(ANGL)=378.957    |
 | E(IMPR)=89.914     E(VDW )=20.669     E(CDIH)=51.866     E(NOE )=10.700     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1605.401        E(kin)=801.945       temperature=1000.141   |
 | Etotal =803.456    grad(E)=58.899     E(BOND)=225.177    E(ANGL)=383.622    |
 | E(IMPR)=91.080     E(VDW )=20.057     E(CDIH)=66.770     E(NOE )=16.751     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1627.173        E(kin)=828.716       temperature=1033.528   |
 | Etotal =798.457    grad(E)=60.764     E(BOND)=238.757    E(ANGL)=358.877    |
 | E(IMPR)=90.314     E(VDW )=20.297     E(CDIH)=56.879     E(NOE )=33.333     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1593.026        E(kin)=813.764       temperature=1014.881   |
 | Etotal =779.263    grad(E)=61.830     E(BOND)=217.336    E(ANGL)=375.291    |
 | E(IMPR)=89.326     E(VDW )=21.583     E(CDIH)=43.726     E(NOE )=32.001     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1586.980        E(kin)=786.902       temperature=981.380    |
 | Etotal =800.078    grad(E)=59.047     E(BOND)=234.773    E(ANGL)=374.629    |
 | E(IMPR)=95.354     E(VDW )=23.511     E(CDIH)=47.873     E(NOE )=23.937     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1623.773        E(kin)=764.324       temperature=953.222    |
 | Etotal =859.449    grad(E)=63.532     E(BOND)=251.776    E(ANGL)=389.486    |
 | E(IMPR)=106.884    E(VDW )=25.563     E(CDIH)=45.943     E(NOE )=39.796     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1597.544        E(kin)=794.584       temperature=990.961    |
 | Etotal =802.960    grad(E)=61.910     E(BOND)=248.050    E(ANGL)=390.163    |
 | E(IMPR)=71.995     E(VDW )=28.422     E(CDIH)=35.689     E(NOE )=28.642     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1559.164        E(kin)=797.288       temperature=994.334    |
 | Etotal =761.876    grad(E)=60.006     E(BOND)=206.331    E(ANGL)=376.505    |
 | E(IMPR)=76.744     E(VDW )=27.548     E(CDIH)=33.920     E(NOE )=40.828     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1591.724        E(kin)=765.311       temperature=954.454    |
 | Etotal =826.413    grad(E)=64.324     E(BOND)=261.959    E(ANGL)=403.195    |
 | E(IMPR)=61.631     E(VDW )=29.912     E(CDIH)=42.353     E(NOE )=27.364     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1633.589        E(kin)=814.716       temperature=1016.068   |
 | Etotal =818.873    grad(E)=61.146     E(BOND)=260.513    E(ANGL)=356.069    |
 | E(IMPR)=81.163     E(VDW )=30.043     E(CDIH)=74.461     E(NOE )=16.624     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1637.883        E(kin)=797.496       temperature=994.593    |
 | Etotal =840.387    grad(E)=61.722     E(BOND)=262.540    E(ANGL)=375.252    |
 | E(IMPR)=86.699     E(VDW )=28.517     E(CDIH)=69.888     E(NOE )=17.491     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1594.231        E(kin)=804.427       temperature=1003.237   |
 | Etotal =789.804    grad(E)=62.406     E(BOND)=230.990    E(ANGL)=397.367    |
 | E(IMPR)=74.223     E(VDW )=26.717     E(CDIH)=47.340     E(NOE )=13.167     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1579.219        E(kin)=808.835       temperature=1008.734   |
 | Etotal =770.384    grad(E)=60.609     E(BOND)=209.282    E(ANGL)=399.863    |
 | E(IMPR)=80.072     E(VDW )=23.309     E(CDIH)=42.696     E(NOE )=15.162     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1549.595        E(kin)=803.272       temperature=1001.796   |
 | Etotal =746.323    grad(E)=62.529     E(BOND)=234.725    E(ANGL)=345.403    |
 | E(IMPR)=89.212     E(VDW )=19.406     E(CDIH)=34.156     E(NOE )=23.420     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1554.135        E(kin)=814.030       temperature=1015.214   |
 | Etotal =740.105    grad(E)=61.732     E(BOND)=237.883    E(ANGL)=353.754    |
 | E(IMPR)=63.912     E(VDW )=18.808     E(CDIH)=41.474     E(NOE )=24.275     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1562.524        E(kin)=837.450       temperature=1044.421   |
 | Etotal =725.074    grad(E)=55.254     E(BOND)=223.375    E(ANGL)=365.622    |
 | E(IMPR)=76.305     E(VDW )=17.279     E(CDIH)=29.690     E(NOE )=12.802     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1550.200        E(kin)=823.977       temperature=1027.618   |
 | Etotal =726.223    grad(E)=59.151     E(BOND)=227.129    E(ANGL)=359.192    |
 | E(IMPR)=75.695     E(VDW )=15.278     E(CDIH)=35.203     E(NOE )=13.726     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1568.735        E(kin)=791.482       temperature=987.093    |
 | Etotal =777.252    grad(E)=64.693     E(BOND)=258.790    E(ANGL)=353.654    |
 | E(IMPR)=79.369     E(VDW )=16.839     E(CDIH)=39.620     E(NOE )=28.981     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1582.720        E(kin)=782.468       temperature=975.851    |
 | Etotal =800.252    grad(E)=62.460     E(BOND)=203.701    E(ANGL)=445.005    |
 | E(IMPR)=81.277     E(VDW )=18.333     E(CDIH)=31.433     E(NOE )=20.502     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1587.487        E(kin)=813.627       temperature=1014.710   |
 | Etotal =773.860    grad(E)=60.581     E(BOND)=245.623    E(ANGL)=371.681    |
 | E(IMPR)=79.519     E(VDW )=20.969     E(CDIH)=41.953     E(NOE )=14.115     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1609.733        E(kin)=805.351       temperature=1004.389   |
 | Etotal =804.382    grad(E)=63.704     E(BOND)=229.864    E(ANGL)=410.357    |
 | E(IMPR)=73.212     E(VDW )=24.591     E(CDIH)=43.431     E(NOE )=22.926     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1589.417        E(kin)=821.163       temperature=1024.108   |
 | Etotal =768.254    grad(E)=62.027     E(BOND)=241.087    E(ANGL)=355.948    |
 | E(IMPR)=86.882     E(VDW )=23.678     E(CDIH)=30.244     E(NOE )=30.415     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1573.128        E(kin)=791.230       temperature=986.778    |
 | Etotal =781.898    grad(E)=63.603     E(BOND)=268.583    E(ANGL)=353.166    |
 | E(IMPR)=81.965     E(VDW )=21.294     E(CDIH)=30.899     E(NOE )=25.989     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1585.482        E(kin)=812.977       temperature=1013.899   |
 | Etotal =772.506    grad(E)=63.741     E(BOND)=252.139    E(ANGL)=367.261    |
 | E(IMPR)=71.486     E(VDW )=20.290     E(CDIH)=32.156     E(NOE )=29.173     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1576.982        E(kin)=756.934       temperature=944.006    |
 | Etotal =820.048    grad(E)=66.224     E(BOND)=266.965    E(ANGL)=388.667    |
 | E(IMPR)=80.539     E(VDW )=20.322     E(CDIH)=31.282     E(NOE )=32.273     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1556.150        E(kin)=821.075       temperature=1023.999   |
 | Etotal =735.075    grad(E)=63.006     E(BOND)=229.104    E(ANGL)=356.855    |
 | E(IMPR)=74.837     E(VDW )=17.836     E(CDIH)=32.496     E(NOE )=23.948     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1560.215        E(kin)=843.535       temperature=1052.010   |
 | Etotal =716.680    grad(E)=62.214     E(BOND)=232.602    E(ANGL)=328.655    |
 | E(IMPR)=72.965     E(VDW )=18.059     E(CDIH)=31.767     E(NOE )=32.633     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1560.096        E(kin)=803.088       temperature=1001.566   |
 | Etotal =757.008    grad(E)=64.127     E(BOND)=241.168    E(ANGL)=360.075    |
 | E(IMPR)=77.475     E(VDW )=17.547     E(CDIH)=44.520     E(NOE )=16.224     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1597.775        E(kin)=796.122       temperature=992.879    |
 | Etotal =801.653    grad(E)=65.025     E(BOND)=278.029    E(ANGL)=375.952    |
 | E(IMPR)=72.736     E(VDW )=18.413     E(CDIH)=44.202     E(NOE )=12.320     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1597.256        E(kin)=782.533       temperature=975.932    |
 | Etotal =814.723    grad(E)=64.620     E(BOND)=241.660    E(ANGL)=397.576    |
 | E(IMPR)=77.164     E(VDW )=18.426     E(CDIH)=44.289     E(NOE )=35.608     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1603.219        E(kin)=768.883       temperature=958.909    |
 | Etotal =834.335    grad(E)=67.728     E(BOND)=280.464    E(ANGL)=407.644    |
 | E(IMPR)=62.679     E(VDW )=18.296     E(CDIH)=40.734     E(NOE )=24.518     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1591.672        E(kin)=807.624       temperature=1007.225   |
 | Etotal =784.048    grad(E)=63.691     E(BOND)=267.233    E(ANGL)=364.248    |
 | E(IMPR)=78.130     E(VDW )=18.704     E(CDIH)=40.437     E(NOE )=15.296     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1560.981        E(kin)=819.885       temperature=1022.515   |
 | Etotal =741.096    grad(E)=64.037     E(BOND)=276.599    E(ANGL)=319.068    |
 | E(IMPR)=74.987     E(VDW )=19.414     E(CDIH)=39.092     E(NOE )=11.937     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1592.032        E(kin)=827.893       temperature=1032.502   |
 | Etotal =764.140    grad(E)=60.433     E(BOND)=227.827    E(ANGL)=367.467    |
 | E(IMPR)=89.578     E(VDW )=18.952     E(CDIH)=43.781     E(NOE )=16.534     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1586.416        E(kin)=805.625       temperature=1004.731   |
 | Etotal =780.791    grad(E)=66.473     E(BOND)=285.390    E(ANGL)=346.489    |
 | E(IMPR)=77.036     E(VDW )=20.971     E(CDIH)=44.727     E(NOE )=6.178      |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1610.852        E(kin)=813.617       temperature=1014.698   |
 | Etotal =797.235    grad(E)=63.049     E(BOND)=253.839    E(ANGL)=385.069    |
 | E(IMPR)=77.364     E(VDW )=22.278     E(CDIH)=38.304     E(NOE )=20.381     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1618.067        E(kin)=798.959       temperature=996.418    |
 | Etotal =819.108    grad(E)=65.878     E(BOND)=278.830    E(ANGL)=377.828    |
 | E(IMPR)=74.960     E(VDW )=20.912     E(CDIH)=41.544     E(NOE )=25.035     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1610.360        E(kin)=803.929       temperature=1002.616   |
 | Etotal =806.432    grad(E)=64.900     E(BOND)=274.913    E(ANGL)=383.353    |
 | E(IMPR)=75.403     E(VDW )=21.312     E(CDIH)=33.961     E(NOE )=17.489     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1603.127        E(kin)=779.092       temperature=971.640    |
 | Etotal =824.035    grad(E)=66.136     E(BOND)=258.761    E(ANGL)=399.600    |
 | E(IMPR)=91.644     E(VDW )=22.744     E(CDIH)=33.354     E(NOE )=17.931     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1601.086        E(kin)=774.037       temperature=965.336    |
 | Etotal =827.049    grad(E)=67.265     E(BOND)=277.302    E(ANGL)=408.541    |
 | E(IMPR)=60.272     E(VDW )=20.878     E(CDIH)=46.319     E(NOE )=13.737     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1621.803        E(kin)=760.972       temperature=949.042    |
 | Etotal =860.831    grad(E)=66.680     E(BOND)=267.996    E(ANGL)=420.529    |
 | E(IMPR)=91.986     E(VDW )=20.007     E(CDIH)=38.455     E(NOE )=21.859     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1605.246        E(kin)=797.461       temperature=994.549    |
 | Etotal =807.786    grad(E)=66.463     E(BOND)=277.365    E(ANGL)=378.321    |
 | E(IMPR)=77.550     E(VDW )=18.117     E(CDIH)=32.077     E(NOE )=24.355     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1571.561        E(kin)=796.485       temperature=993.332    |
 | Etotal =775.076    grad(E)=67.298     E(BOND)=312.725    E(ANGL)=337.726    |
 | E(IMPR)=65.328     E(VDW )=16.162     E(CDIH)=31.713     E(NOE )=11.422     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1568.278        E(kin)=787.335       temperature=981.921    |
 | Etotal =780.943    grad(E)=65.165     E(BOND)=268.821    E(ANGL)=368.932    |
 | E(IMPR)=77.532     E(VDW )=14.256     E(CDIH)=30.536     E(NOE )=20.867     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1597.046        E(kin)=845.158       temperature=1054.034   |
 | Etotal =751.888    grad(E)=63.779     E(BOND)=242.328    E(ANGL)=368.573    |
 | E(IMPR)=81.115     E(VDW )=14.691     E(CDIH)=27.520     E(NOE )=17.661     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1551.585        E(kin)=756.220       temperature=943.116    |
 | Etotal =795.365    grad(E)=65.292     E(BOND)=265.911    E(ANGL)=406.258    |
 | E(IMPR)=60.899     E(VDW )=14.681     E(CDIH)=30.248     E(NOE )=17.368     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1570.231        E(kin)=835.054       temperature=1041.434   |
 | Etotal =735.176    grad(E)=62.767     E(BOND)=226.192    E(ANGL)=362.051    |
 | E(IMPR)=80.904     E(VDW )=15.247     E(CDIH)=38.792     E(NOE )=11.990     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1586.680        E(kin)=801.289       temperature=999.324    |
 | Etotal =785.390    grad(E)=64.799     E(BOND)=243.672    E(ANGL)=396.313    |
 | E(IMPR)=71.990     E(VDW )=14.908     E(CDIH)=42.657     E(NOE )=15.851     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1587.923        E(kin)=789.366       temperature=984.454    |
 | Etotal =798.557    grad(E)=64.979     E(BOND)=274.483    E(ANGL)=354.219    |
 | E(IMPR)=94.009     E(VDW )=14.449     E(CDIH)=42.461     E(NOE )=18.935     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1607.621        E(kin)=826.701       temperature=1031.016   |
 | Etotal =780.920    grad(E)=65.204     E(BOND)=251.643    E(ANGL)=375.819    |
 | E(IMPR)=70.074     E(VDW )=13.381     E(CDIH)=43.760     E(NOE )=26.242     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1576.316        E(kin)=841.857       temperature=1049.917   |
 | Etotal =734.459    grad(E)=63.777     E(BOND)=260.818    E(ANGL)=340.609    |
 | E(IMPR)=65.147     E(VDW )=13.143     E(CDIH)=39.619     E(NOE )=15.123     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1608.435        E(kin)=789.304       temperature=984.376    |
 | Etotal =819.130    grad(E)=65.811     E(BOND)=248.050    E(ANGL)=400.607    |
 | E(IMPR)=89.057     E(VDW )=14.441     E(CDIH)=39.199     E(NOE )=27.777     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1622.445        E(kin)=834.947       temperature=1041.300   |
 | Etotal =787.498    grad(E)=63.550     E(BOND)=268.409    E(ANGL)=355.250    |
 | E(IMPR)=71.256     E(VDW )=15.451     E(CDIH)=42.357     E(NOE )=34.773     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1613.676        E(kin)=824.331       temperature=1028.060   |
 | Etotal =789.345    grad(E)=65.129     E(BOND)=269.252    E(ANGL)=367.468    |
 | E(IMPR)=63.679     E(VDW )=15.928     E(CDIH)=50.765     E(NOE )=22.254     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1626.157        E(kin)=787.834       temperature=982.543    |
 | Etotal =838.323    grad(E)=68.690     E(BOND)=272.191    E(ANGL)=403.606    |
 | E(IMPR)=62.946     E(VDW )=16.954     E(CDIH)=58.448     E(NOE )=24.178     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1628.764        E(kin)=822.862       temperature=1026.228   |
 | Etotal =805.902    grad(E)=63.960     E(BOND)=260.486    E(ANGL)=366.256    |
 | E(IMPR)=74.889     E(VDW )=16.721     E(CDIH)=67.186     E(NOE )=20.364     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1642.057        E(kin)=804.110       temperature=1002.842   |
 | Etotal =837.947    grad(E)=64.516     E(BOND)=255.330    E(ANGL)=379.082    |
 | E(IMPR)=74.313     E(VDW )=19.194     E(CDIH)=89.214     E(NOE )=20.814     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1644.595        E(kin)=850.828       temperature=1061.106   |
 | Etotal =793.767    grad(E)=64.312     E(BOND)=252.519    E(ANGL)=377.042    |
 | E(IMPR)=61.373     E(VDW )=20.884     E(CDIH)=61.099     E(NOE )=20.851     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1613.314        E(kin)=782.327       temperature=975.675    |
 | Etotal =830.986    grad(E)=66.222     E(BOND)=263.241    E(ANGL)=405.815    |
 | E(IMPR)=61.165     E(VDW )=21.127     E(CDIH)=52.237     E(NOE )=27.401     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1594.646        E(kin)=813.113       temperature=1014.070   |
 | Etotal =781.533    grad(E)=62.500     E(BOND)=223.572    E(ANGL)=378.937    |
 | E(IMPR)=85.007     E(VDW )=22.296     E(CDIH)=54.198     E(NOE )=17.523     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1599.316        E(kin)=788.789       temperature=983.734    |
 | Etotal =810.527    grad(E)=69.131     E(BOND)=258.643    E(ANGL)=383.184    |
 | E(IMPR)=89.421     E(VDW )=24.733     E(CDIH)=44.676     E(NOE )=9.869      |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1626.291        E(kin)=784.312       temperature=978.151    |
 | Etotal =841.978    grad(E)=66.061     E(BOND)=267.568    E(ANGL)=409.099    |
 | E(IMPR)=80.393     E(VDW )=25.829     E(CDIH)=43.497     E(NOE )=15.591     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1622.494        E(kin)=821.553       temperature=1024.595   |
 | Etotal =800.941    grad(E)=63.664     E(BOND)=271.197    E(ANGL)=368.876    |
 | E(IMPR)=63.058     E(VDW )=26.446     E(CDIH)=48.888     E(NOE )=22.477     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1612.058        E(kin)=792.891       temperature=988.850    |
 | Etotal =819.167    grad(E)=66.653     E(BOND)=273.378    E(ANGL)=405.451    |
 | E(IMPR)=60.706     E(VDW )=26.109     E(CDIH)=47.624     E(NOE )=5.898      |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1613.699        E(kin)=808.640       temperature=1008.491   |
 | Etotal =805.059    grad(E)=65.699     E(BOND)=278.767    E(ANGL)=347.826    |
 | E(IMPR)=89.830     E(VDW )=27.177     E(CDIH)=49.193     E(NOE )=12.267     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1624.206        E(kin)=781.759       temperature=974.966    |
 | Etotal =842.447    grad(E)=67.838     E(BOND)=268.167    E(ANGL)=396.702    |
 | E(IMPR)=83.403     E(VDW )=27.973     E(CDIH)=45.217     E(NOE )=20.986     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1574.472        E(kin)=800.351       temperature=998.153    |
 | Etotal =774.121    grad(E)=65.002     E(BOND)=249.852    E(ANGL)=355.936    |
 | E(IMPR)=92.513     E(VDW )=25.688     E(CDIH)=26.360     E(NOE )=23.771     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1579.189        E(kin)=793.897       temperature=990.105    |
 | Etotal =785.291    grad(E)=62.842     E(BOND)=248.598    E(ANGL)=369.320    |
 | E(IMPR)=90.415     E(VDW )=22.336     E(CDIH)=30.238     E(NOE )=24.385     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1587.860        E(kin)=835.610       temperature=1042.127   |
 | Etotal =752.250    grad(E)=63.748     E(BOND)=237.308    E(ANGL)=378.632    |
 | E(IMPR)=60.760     E(VDW )=22.080     E(CDIH)=29.409     E(NOE )=24.061     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1598.645        E(kin)=803.062       temperature=1001.534   |
 | Etotal =795.584    grad(E)=64.176     E(BOND)=251.123    E(ANGL)=409.685    |
 | E(IMPR)=68.036     E(VDW )=20.718     E(CDIH)=26.862     E(NOE )=19.160     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1600.688        E(kin)=768.304       temperature=958.187    |
 | Etotal =832.383    grad(E)=66.143     E(BOND)=260.509    E(ANGL)=427.176    |
 | E(IMPR)=75.876     E(VDW )=18.876     E(CDIH)=31.517     E(NOE )=18.429     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1579.129        E(kin)=805.148       temperature=1004.137   |
 | Etotal =773.981    grad(E)=66.061     E(BOND)=251.796    E(ANGL)=373.766    |
 | E(IMPR)=78.524     E(VDW )=18.778     E(CDIH)=30.329     E(NOE )=20.787     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1601.045        E(kin)=823.691       temperature=1027.262   |
 | Etotal =777.353    grad(E)=64.680     E(BOND)=253.981    E(ANGL)=363.866    |
 | E(IMPR)=86.854     E(VDW )=17.844     E(CDIH)=27.689     E(NOE )=27.120     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1612.419        E(kin)=827.365       temperature=1031.843   |
 | Etotal =785.054    grad(E)=68.017     E(BOND)=283.257    E(ANGL)=334.217    |
 | E(IMPR)=93.991     E(VDW )=18.470     E(CDIH)=33.250     E(NOE )=21.869     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1603.058        E(kin)=792.481       temperature=988.338    |
 | Etotal =810.577    grad(E)=69.440     E(BOND)=276.042    E(ANGL)=380.742    |
 | E(IMPR)=84.458     E(VDW )=19.437     E(CDIH)=26.464     E(NOE )=23.435     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1565.970        E(kin)=802.495       temperature=1000.828   |
 | Etotal =763.475    grad(E)=66.880     E(BOND)=253.597    E(ANGL)=336.644    |
 | E(IMPR)=100.172    E(VDW )=18.778     E(CDIH)=29.789     E(NOE )=24.494     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1567.312        E(kin)=784.259       temperature=978.084    |
 | Etotal =783.054    grad(E)=66.471     E(BOND)=264.236    E(ANGL)=352.727    |
 | E(IMPR)=97.357     E(VDW )=18.678     E(CDIH)=27.227     E(NOE )=22.829     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1594.677        E(kin)=780.733       temperature=973.688    |
 | Etotal =813.943    grad(E)=68.561     E(BOND)=269.005    E(ANGL)=404.836    |
 | E(IMPR)=71.102     E(VDW )=18.467     E(CDIH)=28.904     E(NOE )=21.630     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1581.818        E(kin)=784.912       temperature=978.899    |
 | Etotal =796.905    grad(E)=67.677     E(BOND)=268.811    E(ANGL)=398.319    |
 | E(IMPR)=72.658     E(VDW )=19.288     E(CDIH)=30.376     E(NOE )=7.454      |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1602.457        E(kin)=809.850       temperature=1010.000   |
 | Etotal =792.607    grad(E)=63.091     E(BOND)=262.748    E(ANGL)=384.415    |
 | E(IMPR)=74.163     E(VDW )=19.883     E(CDIH)=30.496     E(NOE )=20.902     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1573.940        E(kin)=818.256       temperature=1020.483   |
 | Etotal =755.685    grad(E)=65.671     E(BOND)=259.961    E(ANGL)=363.569    |
 | E(IMPR)=74.645     E(VDW )=18.141     E(CDIH)=27.223     E(NOE )=12.146     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1597.797        E(kin)=800.627       temperature=998.498    |
 | Etotal =797.170    grad(E)=65.374     E(BOND)=276.769    E(ANGL)=357.334    |
 | E(IMPR)=84.426     E(VDW )=19.465     E(CDIH)=44.452     E(NOE )=14.724     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1631.860        E(kin)=797.000       temperature=993.975    |
 | Etotal =834.860    grad(E)=64.331     E(BOND)=262.795    E(ANGL)=379.739    |
 | E(IMPR)=94.910     E(VDW )=20.324     E(CDIH)=50.034     E(NOE )=27.057     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1634.277        E(kin)=858.517       temperature=1070.696   |
 | Etotal =775.760    grad(E)=64.325     E(BOND)=232.979    E(ANGL)=367.466    |
 | E(IMPR)=100.900    E(VDW )=20.847     E(CDIH)=44.597     E(NOE )=8.970      |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1614.698        E(kin)=831.610       temperature=1037.138   |
 | Etotal =783.088    grad(E)=64.740     E(BOND)=243.316    E(ANGL)=350.677    |
 | E(IMPR)=116.473    E(VDW )=20.483     E(CDIH)=40.746     E(NOE )=11.393     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1601.275        E(kin)=803.311       temperature=1001.844   |
 | Etotal =797.965    grad(E)=68.494     E(BOND)=266.525    E(ANGL)=359.480    |
 | E(IMPR)=92.818     E(VDW )=19.129     E(CDIH)=41.358     E(NOE )=18.655     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1597.528        E(kin)=793.894       temperature=990.100    |
 | Etotal =803.634    grad(E)=70.306     E(BOND)=292.923    E(ANGL)=377.014    |
 | E(IMPR)=64.509     E(VDW )=18.109     E(CDIH)=40.767     E(NOE )=10.313     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1596.435        E(kin)=802.931       temperature=1001.372   |
 | Etotal =793.503    grad(E)=67.974     E(BOND)=286.489    E(ANGL)=353.463    |
 | E(IMPR)=77.299     E(VDW )=15.677     E(CDIH)=43.532     E(NOE )=17.042     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1605.187        E(kin)=807.887       temperature=1007.552   |
 | Etotal =797.300    grad(E)=68.403     E(BOND)=280.604    E(ANGL)=366.993    |
 | E(IMPR)=70.972     E(VDW )=17.070     E(CDIH)=41.678     E(NOE )=19.983     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1603.609        E(kin)=767.180       temperature=956.785    |
 | Etotal =836.429    grad(E)=70.650     E(BOND)=294.925    E(ANGL)=385.177    |
 | E(IMPR)=96.849     E(VDW )=18.395     E(CDIH)=29.771     E(NOE )=11.312     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1589.326        E(kin)=803.008       temperature=1001.467   |
 | Etotal =786.318    grad(E)=68.858     E(BOND)=282.468    E(ANGL)=353.252    |
 | E(IMPR)=84.216     E(VDW )=19.567     E(CDIH)=36.278     E(NOE )=10.536     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1579.024        E(kin)=822.934       temperature=1026.318   |
 | Etotal =756.089    grad(E)=64.110     E(BOND)=265.624    E(ANGL)=363.106    |
 | E(IMPR)=71.557     E(VDW )=17.713     E(CDIH)=26.510     E(NOE )=11.579     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1605.437        E(kin)=758.233       temperature=945.626    |
 | Etotal =847.205    grad(E)=70.658     E(BOND)=298.295    E(ANGL)=410.184    |
 | E(IMPR)=71.221     E(VDW )=19.273     E(CDIH)=27.498     E(NOE )=20.734     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1615.289        E(kin)=784.243       temperature=978.065    |
 | Etotal =831.046    grad(E)=72.542     E(BOND)=323.213    E(ANGL)=356.975    |
 | E(IMPR)=76.358     E(VDW )=21.034     E(CDIH)=36.872     E(NOE )=16.594     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1630.221        E(kin)=796.916       temperature=993.870    |
 | Etotal =833.305    grad(E)=68.637     E(BOND)=273.785    E(ANGL)=410.871    |
 | E(IMPR)=82.401     E(VDW )=21.539     E(CDIH)=28.909     E(NOE )=15.799     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1624.444        E(kin)=783.945       temperature=977.692    |
 | Etotal =840.499    grad(E)=69.325     E(BOND)=300.363    E(ANGL)=363.388    |
 | E(IMPR)=97.132     E(VDW )=21.654     E(CDIH)=28.552     E(NOE )=29.411     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1625.528        E(kin)=781.482       temperature=974.621    |
 | Etotal =844.046    grad(E)=68.036     E(BOND)=300.270    E(ANGL)=399.014    |
 | E(IMPR)=83.190     E(VDW )=20.859     E(CDIH)=23.660     E(NOE )=17.054     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1634.690        E(kin)=827.781       temperature=1032.363   |
 | Etotal =806.909    grad(E)=65.660     E(BOND)=259.755    E(ANGL)=392.297    |
 | E(IMPR)=86.042     E(VDW )=23.069     E(CDIH)=20.161     E(NOE )=25.586     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1638.410        E(kin)=828.831       temperature=1033.672   |
 | Etotal =809.579    grad(E)=67.125     E(BOND)=290.224    E(ANGL)=351.738    |
 | E(IMPR)=90.706     E(VDW )=24.229     E(CDIH)=26.040     E(NOE )=26.641     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1644.732        E(kin)=752.050       temperature=937.915    |
 | Etotal =892.682    grad(E)=69.454     E(BOND)=319.605    E(ANGL)=405.845    |
 | E(IMPR)=81.693     E(VDW )=22.931     E(CDIH)=32.312     E(NOE )=30.296     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1623.298        E(kin)=800.701       temperature=998.590    |
 | Etotal =822.597    grad(E)=69.180     E(BOND)=289.123    E(ANGL)=373.488    |
 | E(IMPR)=82.714     E(VDW )=22.894     E(CDIH)=42.827     E(NOE )=11.551     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1625.257        E(kin)=795.141       temperature=991.656    |
 | Etotal =830.116    grad(E)=68.279     E(BOND)=290.333    E(ANGL)=368.814    |
 | E(IMPR)=83.553     E(VDW )=23.556     E(CDIH)=54.241     E(NOE )=9.619      |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1638.338        E(kin)=817.271       temperature=1019.255   |
 | Etotal =821.067    grad(E)=69.623     E(BOND)=283.457    E(ANGL)=372.188    |
 | E(IMPR)=82.237     E(VDW )=21.158     E(CDIH)=45.297     E(NOE )=16.731     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1607.725        E(kin)=790.323       temperature=985.647    |
 | Etotal =817.402    grad(E)=68.039     E(BOND)=254.986    E(ANGL)=422.066    |
 | E(IMPR)=75.149     E(VDW )=19.516     E(CDIH)=27.625     E(NOE )=18.059     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1606.796        E(kin)=772.228       temperature=963.081    |
 | Etotal =834.567    grad(E)=66.788     E(BOND)=268.428    E(ANGL)=397.090    |
 | E(IMPR)=102.447    E(VDW )=19.513     E(CDIH)=32.698     E(NOE )=14.391     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1623.655        E(kin)=802.095       temperature=1000.328   |
 | Etotal =821.560    grad(E)=66.945     E(BOND)=289.859    E(ANGL)=384.399    |
 | E(IMPR)=77.707     E(VDW )=20.468     E(CDIH)=38.402     E(NOE )=10.725     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1628.731        E(kin)=828.443       temperature=1033.188   |
 | Etotal =800.289    grad(E)=67.236     E(BOND)=276.432    E(ANGL)=352.850    |
 | E(IMPR)=80.814     E(VDW )=21.417     E(CDIH)=53.481     E(NOE )=15.294     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1620.974        E(kin)=794.446       temperature=990.789    |
 | Etotal =826.528    grad(E)=67.169     E(BOND)=307.363    E(ANGL)=338.917    |
 | E(IMPR)=90.971     E(VDW )=21.594     E(CDIH)=48.071     E(NOE )=19.611     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1604.345        E(kin)=818.611       temperature=1020.927   |
 | Etotal =785.734    grad(E)=63.613     E(BOND)=255.036    E(ANGL)=386.636    |
 | E(IMPR)=70.895     E(VDW )=20.503     E(CDIH)=37.061     E(NOE )=15.604     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1601.361        E(kin)=812.350       temperature=1013.118   |
 | Etotal =789.012    grad(E)=63.974     E(BOND)=268.793    E(ANGL)=359.929    |
 | E(IMPR)=69.536     E(VDW )=21.266     E(CDIH)=46.789     E(NOE )=22.699     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1626.215        E(kin)=819.546       temperature=1022.092   |
 | Etotal =806.669    grad(E)=65.242     E(BOND)=267.396    E(ANGL)=334.173    |
 | E(IMPR)=115.216    E(VDW )=23.776     E(CDIH)=45.434     E(NOE )=20.674     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1637.010        E(kin)=775.681       temperature=967.386    |
 | Etotal =861.330    grad(E)=68.888     E(BOND)=281.477    E(ANGL)=406.952    |
 | E(IMPR)=77.526     E(VDW )=24.924     E(CDIH)=41.672     E(NOE )=28.778     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1605.905        E(kin)=829.322       temperature=1034.285   |
 | Etotal =776.582    grad(E)=62.313     E(BOND)=229.277    E(ANGL)=364.167    |
 | E(IMPR)=90.060     E(VDW )=27.175     E(CDIH)=33.982     E(NOE )=31.922     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1628.004        E(kin)=826.068       temperature=1030.226   |
 | Etotal =801.936    grad(E)=64.034     E(BOND)=264.440    E(ANGL)=359.578    |
 | E(IMPR)=87.484     E(VDW )=26.858     E(CDIH)=40.996     E(NOE )=22.580     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1607.299        E(kin)=813.033       temperature=1013.970   |
 | Etotal =794.266    grad(E)=64.298     E(BOND)=245.114    E(ANGL)=379.783    |
 | E(IMPR)=92.123     E(VDW )=25.951     E(CDIH)=39.002     E(NOE )=12.293     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1603.602        E(kin)=806.857       temperature=1006.268   |
 | Etotal =796.745    grad(E)=63.716     E(BOND)=232.273    E(ANGL)=411.991    |
 | E(IMPR)=74.948     E(VDW )=25.549     E(CDIH)=39.080     E(NOE )=12.903     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1635.347        E(kin)=744.237       temperature=928.171    |
 | Etotal =891.110    grad(E)=70.000     E(BOND)=306.992    E(ANGL)=400.664    |
 | E(IMPR)=81.434     E(VDW )=24.595     E(CDIH)=42.727     E(NOE )=34.698     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1648.165        E(kin)=824.270       temperature=1027.984   |
 | Etotal =823.896    grad(E)=64.991     E(BOND)=250.347    E(ANGL)=395.259    |
 | E(IMPR)=79.782     E(VDW )=23.663     E(CDIH)=47.786     E(NOE )=27.059     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1649.688        E(kin)=807.023       temperature=1006.475   |
 | Etotal =842.665    grad(E)=66.918     E(BOND)=247.042    E(ANGL)=418.926    |
 | E(IMPR)=95.002     E(VDW )=22.943     E(CDIH)=29.592     E(NOE )=29.161     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1646.679        E(kin)=823.855       temperature=1027.467   |
 | Etotal =822.823    grad(E)=67.788     E(BOND)=282.827    E(ANGL)=371.331    |
 | E(IMPR)=79.688     E(VDW )=22.242     E(CDIH)=33.738     E(NOE )=32.997     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1620.698        E(kin)=829.961       temperature=1035.082   |
 | Etotal =790.736    grad(E)=62.859     E(BOND)=247.691    E(ANGL)=394.380    |
 | E(IMPR)=74.414     E(VDW )=22.296     E(CDIH)=37.785     E(NOE )=14.170     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1627.752        E(kin)=800.997       temperature=998.960    |
 | Etotal =826.755    grad(E)=66.384     E(BOND)=259.846    E(ANGL)=406.497    |
 | E(IMPR)=86.195     E(VDW )=23.441     E(CDIH)=35.818     E(NOE )=14.957     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1602.596        E(kin)=798.476       temperature=995.815    |
 | Etotal =804.120    grad(E)=64.316     E(BOND)=267.271    E(ANGL)=359.207    |
 | E(IMPR)=96.943     E(VDW )=23.955     E(CDIH)=31.524     E(NOE )=25.220     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1607.785        E(kin)=817.792       temperature=1019.905   |
 | Etotal =789.993    grad(E)=65.480     E(BOND)=240.854    E(ANGL)=387.239    |
 | E(IMPR)=77.445     E(VDW )=24.890     E(CDIH)=36.061     E(NOE )=23.504     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1578.069        E(kin)=794.318       temperature=990.629    |
 | Etotal =783.751    grad(E)=66.076     E(BOND)=264.488    E(ANGL)=377.185    |
 | E(IMPR)=73.856     E(VDW )=25.634     E(CDIH)=28.586     E(NOE )=14.003     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1579.475        E(kin)=839.852       temperature=1047.418   |
 | Etotal =739.623    grad(E)=64.726     E(BOND)=258.382    E(ANGL)=336.930    |
 | E(IMPR)=69.583     E(VDW )=26.039     E(CDIH)=31.153     E(NOE )=17.536     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1619.631        E(kin)=796.929       temperature=993.886    |
 | Etotal =822.702    grad(E)=65.249     E(BOND)=250.147    E(ANGL)=416.319    |
 | E(IMPR)=73.112     E(VDW )=23.480     E(CDIH)=34.772     E(NOE )=24.872     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1623.537        E(kin)=743.973       temperature=927.842    |
 | Etotal =879.564    grad(E)=69.666     E(BOND)=293.102    E(ANGL)=418.371    |
 | E(IMPR)=95.994     E(VDW )=22.760     E(CDIH)=33.589     E(NOE )=15.748     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1604.218        E(kin)=824.602       temperature=1028.398   |
 | Etotal =779.616    grad(E)=64.903     E(BOND)=263.942    E(ANGL)=354.635    |
 | E(IMPR)=76.030     E(VDW )=21.094     E(CDIH)=39.476     E(NOE )=24.439     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1611.325        E(kin)=826.970       temperature=1031.352   |
 | Etotal =784.355    grad(E)=64.364     E(BOND)=273.319    E(ANGL)=360.289    |
 | E(IMPR)=68.809     E(VDW )=19.603     E(CDIH)=41.530     E(NOE )=20.804     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1576.348        E(kin)=805.623       temperature=1004.729   |
 | Etotal =770.725    grad(E)=65.581     E(BOND)=273.061    E(ANGL)=354.136    |
 | E(IMPR)=71.614     E(VDW )=18.219     E(CDIH)=32.618     E(NOE )=21.077     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1612.452        E(kin)=820.373       temperature=1023.124   |
 | Etotal =792.080    grad(E)=67.425     E(BOND)=234.047    E(ANGL)=393.400    |
 | E(IMPR)=83.588     E(VDW )=17.889     E(CDIH)=44.438     E(NOE )=18.718     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1626.370        E(kin)=801.634       temperature=999.754    |
 | Etotal =824.736    grad(E)=66.808     E(BOND)=275.204    E(ANGL)=380.516    |
 | E(IMPR)=73.227     E(VDW )=17.923     E(CDIH)=60.526     E(NOE )=17.340     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1590.576        E(kin)=790.136       temperature=985.414    |
 | Etotal =800.440    grad(E)=69.981     E(BOND)=281.444    E(ANGL)=363.963    |
 | E(IMPR)=90.879     E(VDW )=18.084     E(CDIH)=32.688     E(NOE )=13.382     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1584.545        E(kin)=853.912       temperature=1064.952   |
 | Etotal =730.633    grad(E)=65.413     E(BOND)=224.018    E(ANGL)=372.053    |
 | E(IMPR)=72.262     E(VDW )=17.236     E(CDIH)=32.525     E(NOE )=12.539     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1628.626        E(kin)=769.578       temperature=959.776    |
 | Etotal =859.048    grad(E)=68.454     E(BOND)=269.176    E(ANGL)=401.256    |
 | E(IMPR)=111.561    E(VDW )=14.808     E(CDIH)=35.943     E(NOE )=26.304     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1631.785        E(kin)=774.757       temperature=966.234    |
 | Etotal =857.028    grad(E)=67.159     E(BOND)=292.481    E(ANGL)=372.964    |
 | E(IMPR)=120.317    E(VDW )=15.423     E(CDIH)=35.464     E(NOE )=20.378     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1591.437        E(kin)=816.020       temperature=1017.695   |
 | Etotal =775.417    grad(E)=66.024     E(BOND)=242.329    E(ANGL)=362.500    |
 | E(IMPR)=90.922     E(VDW )=16.088     E(CDIH)=34.962     E(NOE )=28.616     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1600.583        E(kin)=790.483       temperature=985.847    |
 | Etotal =810.100    grad(E)=67.497     E(BOND)=264.479    E(ANGL)=377.090    |
 | E(IMPR)=83.352     E(VDW )=17.353     E(CDIH)=42.056     E(NOE )=25.769     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1616.721        E(kin)=750.417       temperature=935.879    |
 | Etotal =866.303    grad(E)=70.443     E(BOND)=304.440    E(ANGL)=390.568    |
 | E(IMPR)=89.502     E(VDW )=18.568     E(CDIH)=35.611     E(NOE )=27.614     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1580.315        E(kin)=805.264       temperature=1004.281   |
 | Etotal =775.050    grad(E)=66.256     E(BOND)=265.983    E(ANGL)=380.478    |
 | E(IMPR)=69.789     E(VDW )=18.236     E(CDIH)=26.559     E(NOE )=14.004     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1612.272        E(kin)=832.371       temperature=1038.087   |
 | Etotal =779.901    grad(E)=68.388     E(BOND)=261.386    E(ANGL)=350.590    |
 | E(IMPR)=105.841    E(VDW )=16.550     E(CDIH)=32.336     E(NOE )=13.197     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1632.592        E(kin)=817.909       temperature=1020.051   |
 | Etotal =814.683    grad(E)=65.383     E(BOND)=261.798    E(ANGL)=411.097    |
 | E(IMPR)=81.589     E(VDW )=15.752     E(CDIH)=33.416     E(NOE )=11.031     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1606.733        E(kin)=772.362       temperature=963.247    |
 | Etotal =834.370    grad(E)=67.041     E(BOND)=271.342    E(ANGL)=413.963    |
 | E(IMPR)=82.307     E(VDW )=15.268     E(CDIH)=32.416     E(NOE )=19.074     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1598.555        E(kin)=816.352       temperature=1018.109   |
 | Etotal =782.203    grad(E)=66.227     E(BOND)=243.220    E(ANGL)=357.930    |
 | E(IMPR)=109.658    E(VDW )=16.359     E(CDIH)=35.427     E(NOE )=19.609     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1579.980        E(kin)=819.733       temperature=1022.326   |
 | Etotal =760.246    grad(E)=64.605     E(BOND)=283.817    E(ANGL)=347.319    |
 | E(IMPR)=72.830     E(VDW )=16.695     E(CDIH)=23.733     E(NOE )=15.853     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1598.413        E(kin)=790.840       temperature=986.292    |
 | Etotal =807.573    grad(E)=66.969     E(BOND)=270.905    E(ANGL)=385.122    |
 | E(IMPR)=93.922     E(VDW )=16.471     E(CDIH)=27.587     E(NOE )=13.567     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1566.951        E(kin)=827.857       temperature=1032.457   |
 | Etotal =739.094    grad(E)=63.278     E(BOND)=247.419    E(ANGL)=369.555    |
 | E(IMPR)=60.937     E(VDW )=15.185     E(CDIH)=30.945     E(NOE )=15.052     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1587.822        E(kin)=833.098       temperature=1038.994   |
 | Etotal =754.724    grad(E)=63.232     E(BOND)=230.184    E(ANGL)=374.492    |
 | E(IMPR)=94.452     E(VDW )=15.398     E(CDIH)=23.209     E(NOE )=16.990     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1565.884        E(kin)=782.848       temperature=976.324    |
 | Etotal =783.036    grad(E)=65.013     E(BOND)=269.602    E(ANGL)=359.180    |
 | E(IMPR)=80.664     E(VDW )=14.639     E(CDIH)=31.179     E(NOE )=27.772     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1578.638        E(kin)=796.081       temperature=992.828    |
 | Etotal =782.557    grad(E)=66.225     E(BOND)=277.406    E(ANGL)=358.308    |
 | E(IMPR)=82.982     E(VDW )=15.589     E(CDIH)=33.249     E(NOE )=15.024     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1587.711        E(kin)=790.141       temperature=985.421    |
 | Etotal =797.569    grad(E)=64.971     E(BOND)=260.001    E(ANGL)=401.190    |
 | E(IMPR)=79.960     E(VDW )=14.318     E(CDIH)=33.116     E(NOE )=8.985      |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1578.582        E(kin)=788.659       temperature=983.571    |
 | Etotal =789.923    grad(E)=64.504     E(BOND)=252.119    E(ANGL)=389.247    |
 | E(IMPR)=95.788     E(VDW )=16.097     E(CDIH)=24.516     E(NOE )=12.156     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1607.371        E(kin)=812.474       temperature=1013.273   |
 | Etotal =794.896    grad(E)=65.877     E(BOND)=266.147    E(ANGL)=384.340    |
 | E(IMPR)=87.240     E(VDW )=17.479     E(CDIH)=26.015     E(NOE )=13.675     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1606.331        E(kin)=808.802       temperature=1008.693   |
 | Etotal =797.530    grad(E)=64.957     E(BOND)=281.623    E(ANGL)=369.820    |
 | E(IMPR)=85.641     E(VDW )=19.075     E(CDIH)=26.220     E(NOE )=15.151     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1602.094        E(kin)=840.373       temperature=1048.066   |
 | Etotal =761.721    grad(E)=64.463     E(BOND)=224.051    E(ANGL)=382.984    |
 | E(IMPR)=78.629     E(VDW )=20.221     E(CDIH)=27.789     E(NOE )=28.047     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1597.797        E(kin)=812.470       temperature=1013.267   |
 | Etotal =785.327    grad(E)=65.390     E(BOND)=265.725    E(ANGL)=354.019    |
 | E(IMPR)=81.996     E(VDW )=22.187     E(CDIH)=39.446     E(NOE )=21.954     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1614.843        E(kin)=790.899       temperature=986.366    |
 | Etotal =823.944    grad(E)=65.613     E(BOND)=294.460    E(ANGL)=376.057    |
 | E(IMPR)=77.391     E(VDW )=23.025     E(CDIH)=37.936     E(NOE )=15.075     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1600.923        E(kin)=824.206       temperature=1027.904   |
 | Etotal =776.716    grad(E)=66.362     E(BOND)=264.712    E(ANGL)=378.916    |
 | E(IMPR)=67.538     E(VDW )=22.865     E(CDIH)=26.039     E(NOE )=16.645     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1579.279        E(kin)=816.732       temperature=1018.583   |
 | Etotal =762.547    grad(E)=66.433     E(BOND)=245.148    E(ANGL)=355.736    |
 | E(IMPR)=91.240     E(VDW )=22.177     E(CDIH)=21.328     E(NOE )=26.917     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1587.580        E(kin)=769.578       temperature=959.775    |
 | Etotal =818.002    grad(E)=68.421     E(BOND)=288.712    E(ANGL)=391.077    |
 | E(IMPR)=82.586     E(VDW )=21.559     E(CDIH)=29.611     E(NOE )=4.458      |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1568.004        E(kin)=784.670       temperature=978.597    |
 | Etotal =783.334    grad(E)=62.183     E(BOND)=243.727    E(ANGL)=410.786    |
 | E(IMPR)=64.674     E(VDW )=19.945     E(CDIH)=22.871     E(NOE )=21.332     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1594.864        E(kin)=780.130       temperature=972.935    |
 | Etotal =814.734    grad(E)=66.771     E(BOND)=251.584    E(ANGL)=419.741    |
 | E(IMPR)=80.882     E(VDW )=19.333     E(CDIH)=28.127     E(NOE )=15.067     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1589.459        E(kin)=793.574       temperature=989.702    |
 | Etotal =795.884    grad(E)=65.060     E(BOND)=297.301    E(ANGL)=362.120    |
 | E(IMPR)=66.045     E(VDW )=19.045     E(CDIH)=35.015     E(NOE )=16.358     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1624.598        E(kin)=804.651       temperature=1003.516   |
 | Etotal =819.947    grad(E)=64.322     E(BOND)=257.137    E(ANGL)=398.919    |
 | E(IMPR)=77.690     E(VDW )=19.942     E(CDIH)=47.033     E(NOE )=19.227     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1632.353        E(kin)=810.102       temperature=1010.314   |
 | Etotal =822.251    grad(E)=65.555     E(BOND)=281.178    E(ANGL)=385.114    |
 | E(IMPR)=71.689     E(VDW )=22.318     E(CDIH)=36.220     E(NOE )=25.732     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1622.029        E(kin)=758.670       temperature=946.171    |
 | Etotal =863.359    grad(E)=66.703     E(BOND)=282.977    E(ANGL)=418.792    |
 | E(IMPR)=74.145     E(VDW )=23.447     E(CDIH)=32.832     E(NOE )=31.166     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1622.651        E(kin)=776.767       temperature=968.741    |
 | Etotal =845.883    grad(E)=68.572     E(BOND)=283.601    E(ANGL)=422.811    |
 | E(IMPR)=59.389     E(VDW )=21.362     E(CDIH)=32.676     E(NOE )=26.046     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1587.723        E(kin)=794.206       temperature=990.490    |
 | Etotal =793.517    grad(E)=63.075     E(BOND)=263.793    E(ANGL)=389.283    |
 | E(IMPR)=77.866     E(VDW )=21.724     E(CDIH)=28.447     E(NOE )=12.403     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1598.521        E(kin)=734.359       temperature=915.852    |
 | Etotal =864.163    grad(E)=68.286     E(BOND)=287.801    E(ANGL)=440.797    |
 | E(IMPR)=66.629     E(VDW )=21.113     E(CDIH)=26.420     E(NOE )=21.403     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1579.069        E(kin)=815.583       temperature=1017.150   |
 | Etotal =763.486    grad(E)=62.855     E(BOND)=257.411    E(ANGL)=360.688    |
 | E(IMPR)=78.411     E(VDW )=19.647     E(CDIH)=23.109     E(NOE )=24.220     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1584.528        E(kin)=765.980       temperature=955.288    |
 | Etotal =818.548    grad(E)=65.447     E(BOND)=267.992    E(ANGL)=399.415    |
 | E(IMPR)=68.410     E(VDW )=18.912     E(CDIH)=25.480     E(NOE )=38.339     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1586.644        E(kin)=777.194       temperature=969.273    |
 | Etotal =809.450    grad(E)=64.922     E(BOND)=224.848    E(ANGL)=411.689    |
 | E(IMPR)=106.973    E(VDW )=17.602     E(CDIH)=22.623     E(NOE )=25.715     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1572.748        E(kin)=782.176       temperature=975.486    |
 | Etotal =790.572    grad(E)=65.661     E(BOND)=275.713    E(ANGL)=378.187    |
 | E(IMPR)=79.280     E(VDW )=17.771     E(CDIH)=23.167     E(NOE )=16.454     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1590.697        E(kin)=830.166       temperature=1035.337   |
 | Etotal =760.532    grad(E)=62.924     E(BOND)=242.242    E(ANGL)=380.728    |
 | E(IMPR)=75.206     E(VDW )=18.809     E(CDIH)=31.935     E(NOE )=11.612     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1574.289        E(kin)=774.897       temperature=966.408    |
 | Etotal =799.392    grad(E)=65.196     E(BOND)=259.262    E(ANGL)=396.672    |
 | E(IMPR)=64.558     E(VDW )=18.706     E(CDIH)=34.951     E(NOE )=25.244     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1591.785        E(kin)=795.668       temperature=992.313    |
 | Etotal =796.117    grad(E)=67.566     E(BOND)=247.122    E(ANGL)=402.411    |
 | E(IMPR)=77.248     E(VDW )=17.765     E(CDIH)=29.315     E(NOE )=22.256     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2842.582        E(kin)=808.889       temperature=1008.801   |
 | Etotal =2033.693   grad(E)=166.459    E(BOND)=242.528    E(ANGL)=986.979    |
 | E(IMPR)=739.429    E(VDW )=16.242     E(CDIH)=28.843     E(NOE )=19.672     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1852.916        E(kin)=828.292       temperature=1033.000   |
 | Etotal =1024.624   grad(E)=113.432    E(BOND)=308.646    E(ANGL)=464.126    |
 | E(IMPR)=178.314    E(VDW )=16.952     E(CDIH)=32.645     E(NOE )=23.940     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1731.160        E(kin)=810.991       temperature=1011.424   |
 | Etotal =920.169    grad(E)=104.556    E(BOND)=275.002    E(ANGL)=401.379    |
 | E(IMPR)=168.663    E(VDW )=17.826     E(CDIH)=33.261     E(NOE )=24.037     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1724.469        E(kin)=783.196       temperature=976.759    |
 | Etotal =941.273    grad(E)=102.931    E(BOND)=292.956    E(ANGL)=409.089    |
 | E(IMPR)=172.680    E(VDW )=17.953     E(CDIH)=39.024     E(NOE )=9.571      |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1710.566        E(kin)=828.090       temperature=1032.748   |
 | Etotal =882.476    grad(E)=103.696    E(BOND)=286.316    E(ANGL)=381.502    |
 | E(IMPR)=143.757    E(VDW )=15.517     E(CDIH)=36.234     E(NOE )=19.149     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1733.542        E(kin)=771.113       temperature=961.690    |
 | Etotal =962.429    grad(E)=106.639    E(BOND)=317.744    E(ANGL)=412.713    |
 | E(IMPR)=166.126    E(VDW )=15.181     E(CDIH)=33.887     E(NOE )=16.778     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1728.879        E(kin)=786.476       temperature=980.849    |
 | Etotal =942.404    grad(E)=106.839    E(BOND)=292.546    E(ANGL)=431.575    |
 | E(IMPR)=149.605    E(VDW )=15.456     E(CDIH)=34.704     E(NOE )=18.517     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1706.517        E(kin)=802.129       temperature=1000.370   |
 | Etotal =904.388    grad(E)=97.947     E(BOND)=260.857    E(ANGL)=438.207    |
 | E(IMPR)=137.796    E(VDW )=16.605     E(CDIH)=34.417     E(NOE )=16.505     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1713.453        E(kin)=799.010       temperature=996.481    |
 | Etotal =914.443    grad(E)=99.667     E(BOND)=310.800    E(ANGL)=399.578    |
 | E(IMPR)=135.027    E(VDW )=17.925     E(CDIH)=31.389     E(NOE )=19.725     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1722.017        E(kin)=837.520       temperature=1044.508   |
 | Etotal =884.497    grad(E)=100.852    E(BOND)=242.450    E(ANGL)=439.453    |
 | E(IMPR)=139.482    E(VDW )=18.539     E(CDIH)=31.865     E(NOE )=12.707     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1726.078        E(kin)=814.782       temperature=1016.151   |
 | Etotal =911.296    grad(E)=103.403    E(BOND)=294.201    E(ANGL)=403.404    |
 | E(IMPR)=141.973    E(VDW )=18.794     E(CDIH)=41.744     E(NOE )=11.180     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1730.132        E(kin)=773.615       temperature=964.809    |
 | Etotal =956.517    grad(E)=106.912    E(BOND)=314.116    E(ANGL)=426.407    |
 | E(IMPR)=143.811    E(VDW )=16.936     E(CDIH)=37.135     E(NOE )=18.113     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1712.730        E(kin)=814.916       temperature=1016.318   |
 | Etotal =897.814    grad(E)=98.631     E(BOND)=299.063    E(ANGL)=404.108    |
 | E(IMPR)=123.379    E(VDW )=14.340     E(CDIH)=35.657     E(NOE )=21.268     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1713.427        E(kin)=813.095       temperature=1014.047   |
 | Etotal =900.332    grad(E)=106.969    E(BOND)=257.557    E(ANGL)=382.067    |
 | E(IMPR)=192.131    E(VDW )=12.941     E(CDIH)=33.941     E(NOE )=21.694     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1751.335        E(kin)=777.503       temperature=969.658    |
 | Etotal =973.832    grad(E)=107.557    E(BOND)=277.231    E(ANGL)=453.807    |
 | E(IMPR)=162.679    E(VDW )=12.774     E(CDIH)=40.312     E(NOE )=27.030     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1701.455        E(kin)=864.194       temperature=1077.775   |
 | Etotal =837.261    grad(E)=92.382     E(BOND)=262.641    E(ANGL)=385.561    |
 | E(IMPR)=115.294    E(VDW )=12.853     E(CDIH)=41.914     E(NOE )=18.998     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1714.926        E(kin)=808.725       temperature=1008.597   |
 | Etotal =906.202    grad(E)=97.796     E(BOND)=306.042    E(ANGL)=403.896    |
 | E(IMPR)=131.499    E(VDW )=13.582     E(CDIH)=33.572     E(NOE )=17.610     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1720.342        E(kin)=771.799       temperature=962.545    |
 | Etotal =948.544    grad(E)=102.543    E(BOND)=299.835    E(ANGL)=452.416    |
 | E(IMPR)=133.025    E(VDW )=14.666     E(CDIH)=31.917     E(NOE )=16.686     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1712.082        E(kin)=835.020       temperature=1041.390   |
 | Etotal =877.062    grad(E)=97.115     E(BOND)=327.356    E(ANGL)=374.704    |
 | E(IMPR)=108.587    E(VDW )=15.731     E(CDIH)=30.991     E(NOE )=19.693     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1709.982        E(kin)=803.462       temperature=1002.034   |
 | Etotal =906.520    grad(E)=100.940    E(BOND)=276.064    E(ANGL)=429.394    |
 | E(IMPR)=128.513    E(VDW )=17.647     E(CDIH)=32.647     E(NOE )=22.255     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1706.607        E(kin)=840.337       temperature=1048.022   |
 | Etotal =866.269    grad(E)=97.385     E(BOND)=272.990    E(ANGL)=381.727    |
 | E(IMPR)=144.057    E(VDW )=19.142     E(CDIH)=25.692     E(NOE )=22.660     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1726.143        E(kin)=824.624       temperature=1028.425   |
 | Etotal =901.519    grad(E)=104.881    E(BOND)=289.196    E(ANGL)=401.769    |
 | E(IMPR)=141.767    E(VDW )=20.151     E(CDIH)=28.123     E(NOE )=20.514     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1708.857        E(kin)=826.754       temperature=1031.082   |
 | Etotal =882.103    grad(E)=95.560     E(BOND)=319.164    E(ANGL)=393.159    |
 | E(IMPR)=92.747     E(VDW )=20.837     E(CDIH)=34.990     E(NOE )=21.207     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1712.430        E(kin)=769.029       temperature=959.090    |
 | Etotal =943.402    grad(E)=102.258    E(BOND)=306.789    E(ANGL)=387.884    |
 | E(IMPR)=176.236    E(VDW )=19.800     E(CDIH)=29.077     E(NOE )=23.616     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1708.698        E(kin)=806.668       temperature=1006.031   |
 | Etotal =902.030    grad(E)=104.043    E(BOND)=296.447    E(ANGL)=403.483    |
 | E(IMPR)=132.848    E(VDW )=18.699     E(CDIH)=26.918     E(NOE )=23.635     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1698.300        E(kin)=792.464       temperature=988.318    |
 | Etotal =905.836    grad(E)=103.368    E(BOND)=295.606    E(ANGL)=411.564    |
 | E(IMPR)=136.788    E(VDW )=17.756     E(CDIH)=24.417     E(NOE )=19.705     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1710.187        E(kin)=768.372       temperature=958.271    |
 | Etotal =941.815    grad(E)=102.767    E(BOND)=351.409    E(ANGL)=390.131    |
 | E(IMPR)=124.152    E(VDW )=17.875     E(CDIH)=31.514     E(NOE )=26.734     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1719.830        E(kin)=840.022       temperature=1047.629   |
 | Etotal =879.807    grad(E)=101.202    E(BOND)=238.433    E(ANGL)=439.243    |
 | E(IMPR)=122.634    E(VDW )=18.185     E(CDIH)=37.655     E(NOE )=23.657     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1722.171        E(kin)=818.848       temperature=1021.222   |
 | Etotal =903.323    grad(E)=100.810    E(BOND)=284.439    E(ANGL)=413.753    |
 | E(IMPR)=130.827    E(VDW )=17.646     E(CDIH)=40.416     E(NOE )=16.242     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1707.087        E(kin)=806.153       temperature=1005.389   |
 | Etotal =900.934    grad(E)=100.622    E(BOND)=273.039    E(ANGL)=420.746    |
 | E(IMPR)=138.860    E(VDW )=16.871     E(CDIH)=37.279     E(NOE )=14.140     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1728.572        E(kin)=828.682       temperature=1033.486   |
 | Etotal =899.890    grad(E)=99.879     E(BOND)=230.791    E(ANGL)=456.542    |
 | E(IMPR)=139.936    E(VDW )=17.111     E(CDIH)=38.213     E(NOE )=17.299     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1754.467        E(kin)=820.223       temperature=1022.936   |
 | Etotal =934.245    grad(E)=105.609    E(BOND)=277.645    E(ANGL)=433.309    |
 | E(IMPR)=139.728    E(VDW )=17.905     E(CDIH)=48.859     E(NOE )=16.799     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1727.887        E(kin)=721.392       temperature=899.680    |
 | Etotal =1006.495   grad(E)=107.341    E(BOND)=328.682    E(ANGL)=476.110    |
 | E(IMPR)=127.239    E(VDW )=17.404     E(CDIH)=38.226     E(NOE )=18.834     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1730.696        E(kin)=794.332       temperature=990.647    |
 | Etotal =936.363    grad(E)=103.094    E(BOND)=301.252    E(ANGL)=418.126    |
 | E(IMPR)=129.532    E(VDW )=16.573     E(CDIH)=38.326     E(NOE )=32.554     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1729.790        E(kin)=769.369       temperature=959.514    |
 | Etotal =960.421    grad(E)=107.308    E(BOND)=298.755    E(ANGL)=430.123    |
 | E(IMPR)=159.918    E(VDW )=15.114     E(CDIH)=32.139     E(NOE )=24.373     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1730.651        E(kin)=811.317       temperature=1011.830   |
 | Etotal =919.335    grad(E)=100.567    E(BOND)=275.357    E(ANGL)=427.691    |
 | E(IMPR)=148.393    E(VDW )=16.410     E(CDIH)=33.613     E(NOE )=17.871     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1690.167        E(kin)=838.103       temperature=1045.236   |
 | Etotal =852.065    grad(E)=97.927     E(BOND)=261.486    E(ANGL)=386.209    |
 | E(IMPR)=134.650    E(VDW )=16.001     E(CDIH)=38.329     E(NOE )=15.389     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1725.064        E(kin)=783.943       temperature=977.690    |
 | Etotal =941.121    grad(E)=101.209    E(BOND)=288.714    E(ANGL)=462.758    |
 | E(IMPR)=118.509    E(VDW )=14.091     E(CDIH)=43.095     E(NOE )=13.954     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1715.298        E(kin)=779.795       temperature=972.517    |
 | Etotal =935.503    grad(E)=100.838    E(BOND)=293.490    E(ANGL)=451.150    |
 | E(IMPR)=117.772    E(VDW )=15.024     E(CDIH)=48.708     E(NOE )=9.359      |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1702.449        E(kin)=817.249       temperature=1019.228   |
 | Etotal =885.200    grad(E)=103.623    E(BOND)=312.484    E(ANGL)=369.226    |
 | E(IMPR)=126.782    E(VDW )=15.279     E(CDIH)=38.831     E(NOE )=22.598     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1700.221        E(kin)=843.690       temperature=1052.203   |
 | Etotal =856.531    grad(E)=97.475     E(BOND)=261.139    E(ANGL)=428.526    |
 | E(IMPR)=104.446    E(VDW )=13.916     E(CDIH)=36.249     E(NOE )=12.254     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1721.042        E(kin)=825.738       temperature=1029.814   |
 | Etotal =895.304    grad(E)=101.171    E(BOND)=325.020    E(ANGL)=392.238    |
 | E(IMPR)=108.410    E(VDW )=12.598     E(CDIH)=32.947     E(NOE )=24.091     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1715.528        E(kin)=800.243       temperature=998.018    |
 | Etotal =915.286    grad(E)=100.698    E(BOND)=297.099    E(ANGL)=403.674    |
 | E(IMPR)=147.633    E(VDW )=12.038     E(CDIH)=25.695     E(NOE )=29.147     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1680.175        E(kin)=816.660       temperature=1018.493   |
 | Etotal =863.515    grad(E)=98.566     E(BOND)=255.516    E(ANGL)=413.724    |
 | E(IMPR)=131.858    E(VDW )=11.961     E(CDIH)=31.490     E(NOE )=18.965     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1681.234        E(kin)=823.603       temperature=1027.152   |
 | Etotal =857.631    grad(E)=94.168     E(BOND)=273.502    E(ANGL)=419.574    |
 | E(IMPR)=111.495    E(VDW )=12.356     E(CDIH)=28.410     E(NOE )=12.294     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1726.375        E(kin)=809.227       temperature=1009.223   |
 | Etotal =917.148    grad(E)=100.908    E(BOND)=289.769    E(ANGL)=443.753    |
 | E(IMPR)=121.597    E(VDW )=11.845     E(CDIH)=33.808     E(NOE )=16.375     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1715.803        E(kin)=836.284       temperature=1042.967   |
 | Etotal =879.519    grad(E)=96.188     E(BOND)=278.509    E(ANGL)=418.388    |
 | E(IMPR)=113.280    E(VDW )=13.133     E(CDIH)=39.197     E(NOE )=17.011     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1728.068        E(kin)=808.188       temperature=1007.927   |
 | Etotal =919.881    grad(E)=100.955    E(BOND)=262.796    E(ANGL)=460.682    |
 | E(IMPR)=123.387    E(VDW )=13.390     E(CDIH)=45.656     E(NOE )=13.971     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1712.316        E(kin)=801.417       temperature=999.482    |
 | Etotal =910.899    grad(E)=96.722     E(BOND)=299.420    E(ANGL)=420.192    |
 | E(IMPR)=125.897    E(VDW )=13.745     E(CDIH)=36.849     E(NOE )=14.796     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1700.939        E(kin)=811.203       temperature=1011.687   |
 | Etotal =889.736    grad(E)=99.335     E(BOND)=292.995    E(ANGL)=412.112    |
 | E(IMPR)=111.853    E(VDW )=13.565     E(CDIH)=28.671     E(NOE )=30.540     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1694.955        E(kin)=815.154       temperature=1016.614   |
 | Etotal =879.802    grad(E)=98.086     E(BOND)=314.230    E(ANGL)=405.663    |
 | E(IMPR)=94.575     E(VDW )=13.586     E(CDIH)=31.438     E(NOE )=20.310     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1691.722        E(kin)=775.067       temperature=966.621    |
 | Etotal =916.654    grad(E)=100.641    E(BOND)=327.630    E(ANGL)=399.785    |
 | E(IMPR)=125.431    E(VDW )=13.587     E(CDIH)=40.937     E(NOE )=9.284      |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1719.226        E(kin)=831.641       temperature=1037.177   |
 | Etotal =887.584    grad(E)=100.711    E(BOND)=278.411    E(ANGL)=440.484    |
 | E(IMPR)=93.447     E(VDW )=13.919     E(CDIH)=50.327     E(NOE )=10.996     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1725.540        E(kin)=828.357       temperature=1033.081   |
 | Etotal =897.183    grad(E)=100.460    E(BOND)=284.627    E(ANGL)=423.099    |
 | E(IMPR)=108.789    E(VDW )=14.407     E(CDIH)=50.405     E(NOE )=15.856     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1697.362        E(kin)=833.864       temperature=1039.948   |
 | Etotal =863.498    grad(E)=94.839     E(BOND)=266.662    E(ANGL)=424.233    |
 | E(IMPR)=98.928     E(VDW )=14.579     E(CDIH)=42.725     E(NOE )=16.371     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1744.037        E(kin)=781.420       temperature=974.544    |
 | Etotal =962.617    grad(E)=105.674    E(BOND)=313.433    E(ANGL)=427.646    |
 | E(IMPR)=151.303    E(VDW )=14.729     E(CDIH)=40.766     E(NOE )=14.740     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1720.412        E(kin)=833.533       temperature=1039.537   |
 | Etotal =886.879    grad(E)=104.024    E(BOND)=284.385    E(ANGL)=423.136    |
 | E(IMPR)=119.332    E(VDW )=14.550     E(CDIH)=34.992     E(NOE )=10.484     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1685.527        E(kin)=815.205       temperature=1016.679   |
 | Etotal =870.322    grad(E)=100.331    E(BOND)=287.404    E(ANGL)=417.696    |
 | E(IMPR)=99.695     E(VDW )=14.284     E(CDIH)=30.927     E(NOE )=20.317     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1683.458        E(kin)=805.409       temperature=1004.461   |
 | Etotal =878.050    grad(E)=97.328     E(BOND)=275.829    E(ANGL)=417.461    |
 | E(IMPR)=121.140    E(VDW )=13.656     E(CDIH)=31.938     E(NOE )=18.026     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1720.518        E(kin)=841.878       temperature=1049.943   |
 | Etotal =878.640    grad(E)=101.081    E(BOND)=280.031    E(ANGL)=413.527    |
 | E(IMPR)=110.083    E(VDW )=12.655     E(CDIH)=31.861     E(NOE )=30.483     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1728.294        E(kin)=800.982       temperature=998.940    |
 | Etotal =927.312    grad(E)=99.687     E(BOND)=285.114    E(ANGL)=449.894    |
 | E(IMPR)=128.388    E(VDW )=13.605     E(CDIH)=35.768     E(NOE )=14.543     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1716.460        E(kin)=838.728       temperature=1046.015   |
 | Etotal =877.732    grad(E)=98.778     E(BOND)=302.213    E(ANGL)=406.921    |
 | E(IMPR)=97.803     E(VDW )=13.672     E(CDIH)=35.445     E(NOE )=21.678     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1691.519        E(kin)=840.770       temperature=1048.562   |
 | Etotal =850.749    grad(E)=95.594     E(BOND)=273.480    E(ANGL)=404.542    |
 | E(IMPR)=106.646    E(VDW )=13.433     E(CDIH)=33.956     E(NOE )=18.693     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1693.892        E(kin)=794.199       temperature=990.481    |
 | Etotal =899.693    grad(E)=97.668     E(BOND)=312.509    E(ANGL)=396.478    |
 | E(IMPR)=122.473    E(VDW )=12.594     E(CDIH)=35.950     E(NOE )=19.689     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1717.404        E(kin)=774.633       temperature=966.079    |
 | Etotal =942.771    grad(E)=102.496    E(BOND)=320.185    E(ANGL)=449.017    |
 | E(IMPR)=106.897    E(VDW )=12.528     E(CDIH)=37.186     E(NOE )=16.958     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1711.971        E(kin)=790.606       temperature=986.000    |
 | Etotal =921.365    grad(E)=100.954    E(BOND)=341.479    E(ANGL)=387.440    |
 | E(IMPR)=110.634    E(VDW )=13.902     E(CDIH)=36.568     E(NOE )=31.343     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1697.194        E(kin)=778.959       temperature=971.475    |
 | Etotal =918.235    grad(E)=99.054     E(BOND)=312.130    E(ANGL)=420.506    |
 | E(IMPR)=121.325    E(VDW )=15.007     E(CDIH)=35.969     E(NOE )=13.298     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1723.696        E(kin)=790.022       temperature=985.272    |
 | Etotal =933.673    grad(E)=103.308    E(BOND)=326.653    E(ANGL)=398.304    |
 | E(IMPR)=127.951    E(VDW )=16.001     E(CDIH)=39.409     E(NOE )=25.356     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1729.761        E(kin)=792.320       temperature=988.137    |
 | Etotal =937.442    grad(E)=105.574    E(BOND)=366.329    E(ANGL)=389.634    |
 | E(IMPR)=105.977    E(VDW )=15.932     E(CDIH)=34.745     E(NOE )=24.824     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1714.540        E(kin)=827.466       temperature=1031.970   |
 | Etotal =887.073    grad(E)=103.691    E(BOND)=294.262    E(ANGL)=401.022    |
 | E(IMPR)=116.634    E(VDW )=15.105     E(CDIH)=37.071     E(NOE )=22.981     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1722.541        E(kin)=819.727       temperature=1022.318   |
 | Etotal =902.814    grad(E)=101.333    E(BOND)=283.292    E(ANGL)=424.701    |
 | E(IMPR)=116.461    E(VDW )=15.333     E(CDIH)=38.508     E(NOE )=24.518     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1724.438        E(kin)=824.426       temperature=1028.178   |
 | Etotal =900.012    grad(E)=100.319    E(BOND)=291.058    E(ANGL)=423.859    |
 | E(IMPR)=107.579    E(VDW )=15.136     E(CDIH)=39.473     E(NOE )=22.907     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1754.098        E(kin)=818.823       temperature=1021.191   |
 | Etotal =935.275    grad(E)=105.452    E(BOND)=309.460    E(ANGL)=430.217    |
 | E(IMPR)=117.916    E(VDW )=14.759     E(CDIH)=35.961     E(NOE )=26.961     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1754.037        E(kin)=779.529       temperature=972.186    |
 | Etotal =974.508    grad(E)=105.580    E(BOND)=301.010    E(ANGL)=444.390    |
 | E(IMPR)=135.945    E(VDW )=14.772     E(CDIH)=44.906     E(NOE )=33.485     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1719.819        E(kin)=809.368       temperature=1009.399   |
 | Etotal =910.451    grad(E)=99.527     E(BOND)=269.263    E(ANGL)=434.682    |
 | E(IMPR)=125.089    E(VDW )=14.482     E(CDIH)=46.391     E(NOE )=20.543     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1718.491        E(kin)=821.812       temperature=1024.918   |
 | Etotal =896.679    grad(E)=98.300     E(BOND)=279.071    E(ANGL)=443.273    |
 | E(IMPR)=93.192     E(VDW )=14.690     E(CDIH)=47.369     E(NOE )=19.083     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1709.881        E(kin)=824.037       temperature=1027.694   |
 | Etotal =885.844    grad(E)=98.188     E(BOND)=318.484    E(ANGL)=383.072    |
 | E(IMPR)=110.392    E(VDW )=14.587     E(CDIH)=44.314     E(NOE )=14.996     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1712.235        E(kin)=787.369       temperature=981.963    |
 | Etotal =924.866    grad(E)=103.728    E(BOND)=292.868    E(ANGL)=441.360    |
 | E(IMPR)=115.077    E(VDW )=14.729     E(CDIH)=43.210     E(NOE )=17.622     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1734.539        E(kin)=780.372       temperature=973.237    |
 | Etotal =954.167    grad(E)=106.109    E(BOND)=330.152    E(ANGL)=437.885    |
 | E(IMPR)=103.941    E(VDW )=14.868     E(CDIH)=42.054     E(NOE )=25.267     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1707.772        E(kin)=813.222       temperature=1014.206   |
 | Etotal =894.550    grad(E)=102.938    E(BOND)=287.995    E(ANGL)=424.275    |
 | E(IMPR)=109.095    E(VDW )=15.253     E(CDIH)=33.050     E(NOE )=24.882     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1714.406        E(kin)=775.517       temperature=967.182    |
 | Etotal =938.889    grad(E)=106.305    E(BOND)=310.012    E(ANGL)=438.467    |
 | E(IMPR)=122.466    E(VDW )=14.603     E(CDIH)=34.064     E(NOE )=19.278     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1724.167        E(kin)=785.462       temperature=979.585    |
 | Etotal =938.705    grad(E)=106.070    E(BOND)=296.572    E(ANGL)=423.561    |
 | E(IMPR)=134.484    E(VDW )=15.018     E(CDIH)=44.981     E(NOE )=24.089     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1732.099        E(kin)=788.814       temperature=983.765    |
 | Etotal =943.285    grad(E)=102.662    E(BOND)=331.930    E(ANGL)=424.010    |
 | E(IMPR)=102.620    E(VDW )=15.384     E(CDIH)=47.247     E(NOE )=22.094     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1721.852        E(kin)=802.440       temperature=1000.759   |
 | Etotal =919.412    grad(E)=101.206    E(BOND)=304.683    E(ANGL)=411.022    |
 | E(IMPR)=113.443    E(VDW )=14.969     E(CDIH)=45.470     E(NOE )=29.824     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1737.394        E(kin)=770.092       temperature=960.416    |
 | Etotal =967.302    grad(E)=103.398    E(BOND)=337.618    E(ANGL)=427.114    |
 | E(IMPR)=117.314    E(VDW )=15.145     E(CDIH)=35.035     E(NOE )=35.076     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1725.983        E(kin)=761.432       temperature=949.616    |
 | Etotal =964.551    grad(E)=104.745    E(BOND)=298.156    E(ANGL)=461.697    |
 | E(IMPR)=121.698    E(VDW )=15.477     E(CDIH)=39.574     E(NOE )=27.948     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1690.649        E(kin)=791.555       temperature=987.183    |
 | Etotal =899.094    grad(E)=99.292     E(BOND)=286.053    E(ANGL)=436.065    |
 | E(IMPR)=115.326    E(VDW )=14.855     E(CDIH)=27.286     E(NOE )=19.511     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1675.527        E(kin)=843.173       temperature=1051.558   |
 | Etotal =832.355    grad(E)=95.496     E(BOND)=310.195    E(ANGL)=328.828    |
 | E(IMPR)=132.024    E(VDW )=16.233     E(CDIH)=27.628     E(NOE )=17.446     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1685.700        E(kin)=806.417       temperature=1005.719   |
 | Etotal =879.282    grad(E)=100.512    E(BOND)=270.049    E(ANGL)=415.176    |
 | E(IMPR)=136.767    E(VDW )=17.369     E(CDIH)=27.346     E(NOE )=12.576     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1692.938        E(kin)=784.268       temperature=978.096    |
 | Etotal =908.670    grad(E)=99.530     E(BOND)=286.587    E(ANGL)=433.707    |
 | E(IMPR)=116.048    E(VDW )=16.875     E(CDIH)=32.200     E(NOE )=23.254     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1684.773        E(kin)=811.639       temperature=1012.231   |
 | Etotal =873.134    grad(E)=99.418     E(BOND)=281.555    E(ANGL)=430.688    |
 | E(IMPR)=104.783    E(VDW )=16.713     E(CDIH)=32.257     E(NOE )=7.137      |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1684.828        E(kin)=778.624       temperature=971.056    |
 | Etotal =906.205    grad(E)=100.303    E(BOND)=281.838    E(ANGL)=439.197    |
 | E(IMPR)=112.633    E(VDW )=16.196     E(CDIH)=30.145     E(NOE )=26.196     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1715.634        E(kin)=811.307       temperature=1011.818   |
 | Etotal =904.327    grad(E)=101.069    E(BOND)=281.049    E(ANGL)=457.848    |
 | E(IMPR)=88.399     E(VDW )=15.894     E(CDIH)=32.523     E(NOE )=28.614     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1719.125        E(kin)=820.497       temperature=1023.278   |
 | Etotal =898.629    grad(E)=103.218    E(BOND)=299.257    E(ANGL)=426.678    |
 | E(IMPR)=97.508     E(VDW )=15.736     E(CDIH)=37.515     E(NOE )=21.933     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1705.251        E(kin)=799.490       temperature=997.079    |
 | Etotal =905.761    grad(E)=97.767     E(BOND)=283.459    E(ANGL)=447.720    |
 | E(IMPR)=90.170     E(VDW )=15.829     E(CDIH)=44.042     E(NOE )=24.543     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1720.271        E(kin)=829.498       temperature=1034.504   |
 | Etotal =890.774    grad(E)=101.405    E(BOND)=321.989    E(ANGL)=409.716    |
 | E(IMPR)=88.204     E(VDW )=16.179     E(CDIH)=39.202     E(NOE )=15.484     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1689.257        E(kin)=811.380       temperature=1011.908   |
 | Etotal =877.877    grad(E)=96.941     E(BOND)=297.202    E(ANGL)=398.045    |
 | E(IMPR)=106.209    E(VDW )=16.076     E(CDIH)=33.304     E(NOE )=27.041     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1700.587        E(kin)=816.267       temperature=1018.003   |
 | Etotal =884.321    grad(E)=100.927    E(BOND)=295.368    E(ANGL)=409.404    |
 | E(IMPR)=107.145    E(VDW )=14.813     E(CDIH)=35.843     E(NOE )=21.748     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1697.406        E(kin)=774.176       temperature=965.510    |
 | Etotal =923.230    grad(E)=102.081    E(BOND)=332.194    E(ANGL)=411.341    |
 | E(IMPR)=119.802    E(VDW )=14.752     E(CDIH)=32.950     E(NOE )=12.190     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1721.959        E(kin)=802.533       temperature=1000.875   |
 | Etotal =919.426    grad(E)=103.036    E(BOND)=321.771    E(ANGL)=411.216    |
 | E(IMPR)=109.614    E(VDW )=14.531     E(CDIH)=44.931     E(NOE )=17.364     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1711.090        E(kin)=796.288       temperature=993.087    |
 | Etotal =914.802    grad(E)=101.208    E(BOND)=304.309    E(ANGL)=427.788    |
 | E(IMPR)=109.427    E(VDW )=14.550     E(CDIH)=40.022     E(NOE )=18.706     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1681.382        E(kin)=784.447       temperature=978.319    |
 | Etotal =896.934    grad(E)=98.902     E(BOND)=262.730    E(ANGL)=477.011    |
 | E(IMPR)=92.941     E(VDW )=13.343     E(CDIH)=38.021     E(NOE )=12.889     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1712.686        E(kin)=802.134       temperature=1000.378   |
 | Etotal =910.552    grad(E)=101.615    E(BOND)=305.099    E(ANGL)=399.197    |
 | E(IMPR)=120.950    E(VDW )=13.419     E(CDIH)=46.562     E(NOE )=25.324     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1736.718        E(kin)=794.876       temperature=991.325    |
 | Etotal =941.842    grad(E)=101.844    E(BOND)=309.631    E(ANGL)=446.728    |
 | E(IMPR)=98.897     E(VDW )=12.892     E(CDIH)=38.840     E(NOE )=34.854     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1717.163        E(kin)=813.299       temperature=1014.302   |
 | Etotal =903.864    grad(E)=103.782    E(BOND)=327.094    E(ANGL)=384.181    |
 | E(IMPR)=126.692    E(VDW )=13.021     E(CDIH)=32.175     E(NOE )=20.701     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1717.876        E(kin)=822.042       temperature=1025.206   |
 | Etotal =895.834    grad(E)=102.353    E(BOND)=337.969    E(ANGL)=337.091    |
 | E(IMPR)=137.254    E(VDW )=13.533     E(CDIH)=36.835     E(NOE )=33.152     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1712.868        E(kin)=777.389       temperature=969.516    |
 | Etotal =935.479    grad(E)=101.235    E(BOND)=293.018    E(ANGL)=481.045    |
 | E(IMPR)=96.343     E(VDW )=14.021     E(CDIH)=33.120     E(NOE )=17.932     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1735.665        E(kin)=806.536       temperature=1005.867   |
 | Etotal =929.130    grad(E)=105.707    E(BOND)=299.037    E(ANGL)=419.394    |
 | E(IMPR)=136.555    E(VDW )=13.360     E(CDIH)=31.093     E(NOE )=29.691     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1694.020        E(kin)=800.925       temperature=998.869    |
 | Etotal =893.095    grad(E)=100.508    E(BOND)=330.080    E(ANGL)=381.717    |
 | E(IMPR)=120.421    E(VDW )=13.623     E(CDIH)=30.979     E(NOE )=16.275     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1694.012        E(kin)=838.970       temperature=1046.318   |
 | Etotal =855.042    grad(E)=95.231     E(BOND)=294.538    E(ANGL)=396.973    |
 | E(IMPR)=97.487     E(VDW )=13.330     E(CDIH)=36.527     E(NOE )=16.187     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1679.979        E(kin)=785.299       temperature=979.381    |
 | Etotal =894.681    grad(E)=102.146    E(BOND)=318.401    E(ANGL)=400.664    |
 | E(IMPR)=106.318    E(VDW )=13.376     E(CDIH)=31.597     E(NOE )=24.324     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1695.687        E(kin)=796.896       temperature=993.845    |
 | Etotal =898.790    grad(E)=102.361    E(BOND)=328.353    E(ANGL)=401.948    |
 | E(IMPR)=104.397    E(VDW )=13.792     E(CDIH)=32.195     E(NOE )=18.106     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1700.489        E(kin)=756.288       temperature=943.201    |
 | Etotal =944.201    grad(E)=100.106    E(BOND)=331.338    E(ANGL)=431.809    |
 | E(IMPR)=110.067    E(VDW )=14.117     E(CDIH)=33.253     E(NOE )=23.618     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1700.667        E(kin)=773.802       temperature=965.043    |
 | Etotal =926.865    grad(E)=103.351    E(BOND)=312.723    E(ANGL)=440.758    |
 | E(IMPR)=113.742    E(VDW )=13.901     E(CDIH)=30.042     E(NOE )=15.698     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1711.313        E(kin)=770.301       temperature=960.677    |
 | Etotal =941.012    grad(E)=102.069    E(BOND)=342.734    E(ANGL)=402.469    |
 | E(IMPR)=116.013    E(VDW )=13.096     E(CDIH)=36.188     E(NOE )=30.513     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1704.830        E(kin)=808.818       temperature=1008.713   |
 | Etotal =896.012    grad(E)=101.164    E(BOND)=311.615    E(ANGL)=424.786    |
 | E(IMPR)=91.825     E(VDW )=14.456     E(CDIH)=38.890     E(NOE )=14.439     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1721.659        E(kin)=808.534       temperature=1008.359   |
 | Etotal =913.125    grad(E)=100.245    E(BOND)=326.621    E(ANGL)=413.557    |
 | E(IMPR)=99.259     E(VDW )=13.438     E(CDIH)=42.669     E(NOE )=17.581     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1708.871        E(kin)=841.296       temperature=1049.217   |
 | Etotal =867.576    grad(E)=98.215     E(BOND)=304.887    E(ANGL)=411.110    |
 | E(IMPR)=91.542     E(VDW )=12.864     E(CDIH)=32.211     E(NOE )=14.962     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1677.208        E(kin)=813.290       temperature=1014.291   |
 | Etotal =863.918    grad(E)=97.505     E(BOND)=310.698    E(ANGL)=385.035    |
 | E(IMPR)=116.965    E(VDW )=13.048     E(CDIH)=28.616     E(NOE )=9.557      |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1710.471        E(kin)=756.133       temperature=943.007    |
 | Etotal =954.339    grad(E)=103.214    E(BOND)=324.951    E(ANGL)=430.238    |
 | E(IMPR)=140.663    E(VDW )=11.913     E(CDIH)=29.303     E(NOE )=17.270     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1679.670        E(kin)=861.552       temperature=1074.480   |
 | Etotal =818.118    grad(E)=97.201     E(BOND)=252.870    E(ANGL)=412.176    |
 | E(IMPR)=95.091     E(VDW )=12.308     E(CDIH)=33.452     E(NOE )=12.221     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1692.604        E(kin)=798.740       temperature=996.144    |
 | Etotal =893.864    grad(E)=98.778     E(BOND)=271.171    E(ANGL)=452.891    |
 | E(IMPR)=105.169    E(VDW )=13.206     E(CDIH)=25.829     E(NOE )=25.599     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1724.242        E(kin)=788.986       temperature=983.980    |
 | Etotal =935.256    grad(E)=104.861    E(BOND)=311.195    E(ANGL)=447.857    |
 | E(IMPR)=114.704    E(VDW )=13.521     E(CDIH)=25.496     E(NOE )=22.483     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1715.439        E(kin)=792.817       temperature=988.757    |
 | Etotal =922.623    grad(E)=106.667    E(BOND)=313.891    E(ANGL)=426.492    |
 | E(IMPR)=114.233    E(VDW )=13.202     E(CDIH)=28.010     E(NOE )=26.794     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1704.416        E(kin)=801.685       temperature=999.817    |
 | Etotal =902.731    grad(E)=103.031    E(BOND)=330.271    E(ANGL)=408.156    |
 | E(IMPR)=104.812    E(VDW )=14.404     E(CDIH)=28.319     E(NOE )=16.770     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1706.541        E(kin)=824.201       temperature=1027.897   |
 | Etotal =882.340    grad(E)=106.195    E(BOND)=298.418    E(ANGL)=429.612    |
 | E(IMPR)=101.422    E(VDW )=13.877     E(CDIH)=24.115     E(NOE )=14.897     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1707.137        E(kin)=780.656       temperature=973.590    |
 | Etotal =926.482    grad(E)=104.982    E(BOND)=372.370    E(ANGL)=385.607    |
 | E(IMPR)=107.975    E(VDW )=14.062     E(CDIH)=29.233     E(NOE )=17.233     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1680.795        E(kin)=811.788       temperature=1012.417   |
 | Etotal =869.007    grad(E)=101.648    E(BOND)=300.739    E(ANGL)=410.670    |
 | E(IMPR)=100.391    E(VDW )=14.594     E(CDIH)=30.360     E(NOE )=12.254     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1708.876        E(kin)=798.122       temperature=995.374    |
 | Etotal =910.754    grad(E)=105.638    E(BOND)=270.969    E(ANGL)=447.091    |
 | E(IMPR)=131.087    E(VDW )=16.331     E(CDIH)=28.255     E(NOE )=17.022     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1726.144        E(kin)=763.888       temperature=952.679    |
 | Etotal =962.256    grad(E)=105.122    E(BOND)=326.367    E(ANGL)=461.955    |
 | E(IMPR)=106.681    E(VDW )=16.842     E(CDIH)=33.238     E(NOE )=17.174     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1710.545        E(kin)=826.050       temperature=1030.204   |
 | Etotal =884.495    grad(E)=102.150    E(BOND)=317.068    E(ANGL)=421.699    |
 | E(IMPR)=85.015     E(VDW )=16.956     E(CDIH)=27.283     E(NOE )=16.473     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1703.925        E(kin)=819.314       temperature=1021.804   |
 | Etotal =884.610    grad(E)=97.843     E(BOND)=297.555    E(ANGL)=416.665    |
 | E(IMPR)=111.745    E(VDW )=17.009     E(CDIH)=28.020     E(NOE )=13.617     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1706.736        E(kin)=807.528       temperature=1007.104   |
 | Etotal =899.208    grad(E)=99.723     E(BOND)=339.621    E(ANGL)=409.553    |
 | E(IMPR)=89.584     E(VDW )=16.153     E(CDIH)=32.279     E(NOE )=12.018     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1707.045        E(kin)=854.667       temperature=1065.894   |
 | Etotal =852.378    grad(E)=96.883     E(BOND)=264.722    E(ANGL)=396.093    |
 | E(IMPR)=109.308    E(VDW )=17.468     E(CDIH)=33.900     E(NOE )=30.887     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2880.407        E(kin)=838.886       temperature=1046.212   |
 | Etotal =2041.520   grad(E)=112.029    E(BOND)=306.888    E(ANGL)=389.316    |
 | E(IMPR)=99.838     E(VDW )=12.161     E(CDIH)=1202.367   E(NOE )=30.950     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1616.194        E(kin)=735.684       temperature=917.504    |
 | Etotal =880.510    grad(E)=84.247     E(BOND)=194.949    E(ANGL)=392.168    |
 | E(IMPR)=111.204    E(VDW )=16.609     E(CDIH)=54.461     E(NOE )=111.120    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.965794     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1622.011        E(kin)=735.684       temperature=917.504    |
 | Etotal =886.327    grad(E)=84.249     E(BOND)=194.949    E(ANGL)=392.168    |
 | E(IMPR)=111.204    E(VDW )=22.426     E(CDIH)=54.461     E(NOE )=111.120    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1524.211        E(kin)=737.540       temperature=919.820    |
 | Etotal =786.670    grad(E)=78.795     E(BOND)=199.436    E(ANGL)=365.761    |
 | E(IMPR)=78.543     E(VDW )=12.054     E(CDIH)=58.889     E(NOE )=71.987     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02202     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1528.083        E(kin)=737.540       temperature=919.820    |
 | Etotal =790.543    grad(E)=78.797     E(BOND)=199.436    E(ANGL)=365.761    |
 | E(IMPR)=78.543     E(VDW )=15.927     E(CDIH)=58.889     E(NOE )=71.987     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1501.891        E(kin)=674.856       temperature=841.643    |
 | Etotal =827.035    grad(E)=81.723     E(BOND)=227.914    E(ANGL)=337.953    |
 | E(IMPR)=78.815     E(VDW )=35.835     E(CDIH)=99.427     E(NOE )=47.091     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990169     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1514.776        E(kin)=674.856       temperature=841.643    |
 | Etotal =839.920    grad(E)=81.724     E(BOND)=227.914    E(ANGL)=337.953    |
 | E(IMPR)=78.815     E(VDW )=48.720     E(CDIH)=99.427     E(NOE )=47.091     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1376.514        E(kin)=624.253       temperature=778.534    |
 | Etotal =752.261    grad(E)=78.981     E(BOND)=236.812    E(ANGL)=309.291    |
 | E(IMPR)=70.048     E(VDW )=14.490     E(CDIH)=20.891     E(NOE )=100.729    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973168     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1380.818        E(kin)=624.253       temperature=778.534    |
 | Etotal =756.564    grad(E)=78.987     E(BOND)=236.812    E(ANGL)=309.291    |
 | E(IMPR)=70.048     E(VDW )=18.793     E(CDIH)=20.891     E(NOE )=100.729    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1310.846        E(kin)=630.007       temperature=785.710    |
 | Etotal =680.839    grad(E)=74.637     E(BOND)=165.654    E(ANGL)=316.285    |
 | E(IMPR)=75.848     E(VDW )=30.776     E(CDIH)=28.217     E(NOE )=64.060     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04761     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1321.126        E(kin)=630.007       temperature=785.710    |
 | Etotal =691.119    grad(E)=74.637     E(BOND)=165.654    E(ANGL)=316.285    |
 | E(IMPR)=75.848     E(VDW )=41.055     E(CDIH)=28.217     E(NOE )=64.060     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1264.540        E(kin)=551.511       temperature=687.813    |
 | Etotal =713.030    grad(E)=79.025     E(BOND)=188.952    E(ANGL)=325.437    |
 | E(IMPR)=79.021     E(VDW )=24.750     E(CDIH)=8.661      E(NOE )=86.209     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982591     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1271.932        E(kin)=551.511       temperature=687.813    |
 | Etotal =720.422    grad(E)=79.031     E(BOND)=188.952    E(ANGL)=325.437    |
 | E(IMPR)=79.021     E(VDW )=32.143     E(CDIH)=8.661      E(NOE )=86.209     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1165.604        E(kin)=488.441       temperature=609.156    |
 | Etotal =677.163    grad(E)=76.472     E(BOND)=188.546    E(ANGL)=274.972    |
 | E(IMPR)=78.401     E(VDW )=23.260     E(CDIH)=27.579     E(NOE )=84.407     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.937163     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1172.125        E(kin)=488.441       temperature=609.156    |
 | Etotal =683.684    grad(E)=76.480     E(BOND)=188.546    E(ANGL)=274.972    |
 | E(IMPR)=78.401     E(VDW )=29.781     E(CDIH)=27.579     E(NOE )=84.407     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1082.759        E(kin)=491.477       temperature=612.943    |
 | Etotal =591.282    grad(E)=71.544     E(BOND)=142.078    E(ANGL)=275.959    |
 | E(IMPR)=59.133     E(VDW )=18.213     E(CDIH)=18.051     E(NOE )=77.849     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02157     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1087.030        E(kin)=491.477       temperature=612.943    |
 | Etotal =595.553    grad(E)=71.549     E(BOND)=142.078    E(ANGL)=275.959    |
 | E(IMPR)=59.133     E(VDW )=22.484     E(CDIH)=18.051     E(NOE )=77.849     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=999.896         E(kin)=457.539       temperature=570.617    |
 | Etotal =542.357    grad(E)=68.816     E(BOND)=145.390    E(ANGL)=212.392    |
 | E(IMPR)=62.287     E(VDW )=37.445     E(CDIH)=14.293     E(NOE )=70.551     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03748     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1010.267        E(kin)=457.539       temperature=570.617    |
 | Etotal =552.728    grad(E)=68.848     E(BOND)=145.390    E(ANGL)=212.392    |
 | E(IMPR)=62.287     E(VDW )=47.816     E(CDIH)=14.293     E(NOE )=70.551     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=952.151         E(kin)=396.830       temperature=494.904    |
 | Etotal =555.321    grad(E)=69.356     E(BOND)=146.634    E(ANGL)=211.565    |
 | E(IMPR)=70.588     E(VDW )=28.443     E(CDIH)=36.712     E(NOE )=61.380     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989808     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=958.875         E(kin)=396.830       temperature=494.904    |
 | Etotal =562.046    grad(E)=69.372     E(BOND)=146.634    E(ANGL)=211.565    |
 | E(IMPR)=70.588     E(VDW )=35.167     E(CDIH)=36.712     E(NOE )=61.380     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=862.222         E(kin)=379.585       temperature=473.398    |
 | Etotal =482.636    grad(E)=62.662     E(BOND)=135.092    E(ANGL)=188.050    |
 | E(IMPR)=45.922     E(VDW )=33.197     E(CDIH)=8.122      E(NOE )=72.254     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05200     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=868.993         E(kin)=379.585       temperature=473.398    |
 | Etotal =489.407    grad(E)=62.675     E(BOND)=135.092    E(ANGL)=188.050    |
 | E(IMPR)=45.922     E(VDW )=39.968     E(CDIH)=8.122      E(NOE )=72.254     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=777.248         E(kin)=312.304       temperature=389.488    |
 | Etotal =464.943    grad(E)=63.731     E(BOND)=114.984    E(ANGL)=199.070    |
 | E(IMPR)=48.772     E(VDW )=32.908     E(CDIH)=25.691     E(NOE )=43.518     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973721     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=783.210         E(kin)=312.304       temperature=389.488    |
 | Etotal =470.906    grad(E)=63.727     E(BOND)=114.984    E(ANGL)=199.070    |
 | E(IMPR)=48.772     E(VDW )=38.870     E(CDIH)=25.691     E(NOE )=43.518     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=697.109         E(kin)=279.317       temperature=348.348    |
 | Etotal =417.792    grad(E)=59.627     E(BOND)=112.385    E(ANGL)=169.907    |
 | E(IMPR)=35.319     E(VDW )=27.418     E(CDIH)=14.421     E(NOE )=58.342     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995281     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=701.980         E(kin)=279.317       temperature=348.348    |
 | Etotal =422.663    grad(E)=59.660     E(BOND)=112.385    E(ANGL)=169.907    |
 | E(IMPR)=35.319     E(VDW )=32.289     E(CDIH)=14.421     E(NOE )=58.342     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=604.645         E(kin)=249.335       temperature=310.957    |
 | Etotal =355.310    grad(E)=52.435     E(BOND)=84.276     E(ANGL)=133.631    |
 | E(IMPR)=32.072     E(VDW )=20.911     E(CDIH)=19.832     E(NOE )=64.588     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03652     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=605.801         E(kin)=249.335       temperature=310.957    |
 | Etotal =356.466    grad(E)=52.462     E(BOND)=84.276     E(ANGL)=133.631    |
 | E(IMPR)=32.072     E(VDW )=22.067     E(CDIH)=19.832     E(NOE )=64.588     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=517.683         E(kin)=204.378       temperature=254.889    |
 | Etotal =313.305    grad(E)=49.013     E(BOND)=63.663     E(ANGL)=127.462    |
 | E(IMPR)=34.283     E(VDW )=20.142     E(CDIH)=19.950     E(NOE )=47.805     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01956     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=519.017         E(kin)=204.378       temperature=254.889    |
 | Etotal =314.639    grad(E)=49.007     E(BOND)=63.663     E(ANGL)=127.462    |
 | E(IMPR)=34.283     E(VDW )=21.476     E(CDIH)=19.950     E(NOE )=47.805     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=436.965         E(kin)=157.068       temperature=195.886    |
 | Etotal =279.898    grad(E)=45.333     E(BOND)=62.785     E(ANGL)=106.549    |
 | E(IMPR)=26.057     E(VDW )=9.953      E(CDIH)=12.763     E(NOE )=61.790     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.979430     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=435.884         E(kin)=157.068       temperature=195.886    |
 | Etotal =278.817    grad(E)=45.350     E(BOND)=62.785     E(ANGL)=106.549    |
 | E(IMPR)=26.057     E(VDW )=8.871      E(CDIH)=12.763     E(NOE )=61.790     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=354.609         E(kin)=121.897       temperature=152.023    |
 | Etotal =232.712    grad(E)=38.860     E(BOND)=46.550     E(ANGL)=80.430     |
 | E(IMPR)=19.418     E(VDW )=7.714      E(CDIH)=11.475     E(NOE )=67.125     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01349     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=352.830         E(kin)=121.897       temperature=152.023    |
 | Etotal =230.933    grad(E)=38.881     E(BOND)=46.550     E(ANGL)=80.430     |
 | E(IMPR)=19.418     E(VDW )=5.935      E(CDIH)=11.475     E(NOE )=67.125     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=272.696         E(kin)=79.978        temperature=99.744     |
 | Etotal =192.718    grad(E)=33.169     E(BOND)=37.410     E(ANGL)=65.129     |
 | E(IMPR)=11.516     E(VDW )=5.207      E(CDIH)=14.903     E(NOE )=58.553     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997439     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =145.084    grad(E)=2.930      E(BOND)=6.440      E(ANGL)=27.487     |
 | E(IMPR)=3.744      E(VDW )=33.915     E(CDIH)=12.952     E(NOE )=60.547     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =140.167    grad(E)=2.046      E(BOND)=6.589      E(ANGL)=26.056     |
 | E(IMPR)=3.761      E(VDW )=30.435     E(CDIH)=11.779     E(NOE )=61.546     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0001 -----------------------
 | Etotal =137.935    grad(E)=1.315      E(BOND)=6.471      E(ANGL)=25.929     |
 | E(IMPR)=3.383      E(VDW )=28.732     E(CDIH)=11.155     E(NOE )=62.265     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =136.335    grad(E)=1.729      E(BOND)=6.159      E(ANGL)=25.704     |
 | E(IMPR)=3.238      E(VDW )=26.776     E(CDIH)=11.919     E(NOE )=62.540     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =135.127    grad(E)=1.112      E(BOND)=5.712      E(ANGL)=24.868     |
 | E(IMPR)=3.321      E(VDW )=26.598     E(CDIH)=12.722     E(NOE )=61.906     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =134.256    grad(E)=0.659      E(BOND)=5.825      E(ANGL)=24.764     |
 | E(IMPR)=3.272      E(VDW )=25.598     E(CDIH)=12.441     E(NOE )=62.355     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =133.321    grad(E)=0.958      E(BOND)=5.953      E(ANGL)=24.667     |
 | E(IMPR)=3.294      E(VDW )=24.596     E(CDIH)=11.511     E(NOE )=63.299     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =132.448    grad(E)=1.106      E(BOND)=5.679      E(ANGL)=24.668     |
 | E(IMPR)=3.385      E(VDW )=23.724     E(CDIH)=11.670     E(NOE )=63.322     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =131.514    grad(E)=1.054      E(BOND)=5.587      E(ANGL)=24.378     |
 | E(IMPR)=3.334      E(VDW )=23.268     E(CDIH)=12.088     E(NOE )=62.858     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =130.097    grad(E)=1.266      E(BOND)=5.475      E(ANGL)=24.195     |
 | E(IMPR)=3.532      E(VDW )=22.307     E(CDIH)=11.774     E(NOE )=62.814     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =129.390    grad(E)=0.839      E(BOND)=5.343      E(ANGL)=23.873     |
 | E(IMPR)=3.453      E(VDW )=21.529     E(CDIH)=11.132     E(NOE )=64.061     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =128.790    grad(E)=0.710      E(BOND)=5.469      E(ANGL)=23.644     |
 | E(IMPR)=3.400      E(VDW )=20.922     E(CDIH)=10.572     E(NOE )=64.783     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =128.232    grad(E)=0.801      E(BOND)=5.484      E(ANGL)=23.368     |
 | E(IMPR)=3.253      E(VDW )=20.702     E(CDIH)=10.471     E(NOE )=64.954     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.727    grad(E)=0.557      E(BOND)=5.335      E(ANGL)=23.334     |
 | E(IMPR)=3.224      E(VDW )=20.204     E(CDIH)=10.984     E(NOE )=64.647     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =127.242    grad(E)=0.654      E(BOND)=5.342      E(ANGL)=22.781     |
 | E(IMPR)=3.247      E(VDW )=20.065     E(CDIH)=11.574     E(NOE )=64.233     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.921    grad(E)=0.471      E(BOND)=5.334      E(ANGL)=22.861     |
 | E(IMPR)=3.241      E(VDW )=19.835     E(CDIH)=11.546     E(NOE )=64.104     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =126.704    grad(E)=0.459      E(BOND)=5.484      E(ANGL)=23.255     |
 | E(IMPR)=3.246      E(VDW )=19.583     E(CDIH)=11.294     E(NOE )=63.843     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.460    grad(E)=0.460      E(BOND)=5.435      E(ANGL)=23.328     |
 | E(IMPR)=3.244      E(VDW )=19.501     E(CDIH)=11.299     E(NOE )=63.654     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =126.237    grad(E)=0.536      E(BOND)=5.515      E(ANGL)=23.579     |
 | E(IMPR)=3.223      E(VDW )=19.590     E(CDIH)=11.507     E(NOE )=62.824     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =126.071    grad(E)=0.336      E(BOND)=5.326      E(ANGL)=23.545     |
 | E(IMPR)=3.136      E(VDW )=19.678     E(CDIH)=11.522     E(NOE )=62.865     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =125.871    grad(E)=0.473      E(BOND)=5.427      E(ANGL)=23.525     |
 | E(IMPR)=3.073      E(VDW )=19.543     E(CDIH)=11.476     E(NOE )=62.827     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.703    grad(E)=0.564      E(BOND)=5.553      E(ANGL)=23.202     |
 | E(IMPR)=3.064      E(VDW )=19.555     E(CDIH)=11.551     E(NOE )=62.778     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =125.453    grad(E)=0.669      E(BOND)=5.344      E(ANGL)=22.841     |
 | E(IMPR)=3.039      E(VDW )=19.487     E(CDIH)=11.688     E(NOE )=63.054     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =125.024    grad(E)=0.798      E(BOND)=5.212      E(ANGL)=22.630     |
 | E(IMPR)=3.031      E(VDW )=19.204     E(CDIH)=11.616     E(NOE )=63.331     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =124.481    grad(E)=0.749      E(BOND)=4.942      E(ANGL)=22.677     |
 | E(IMPR)=2.926      E(VDW )=18.208     E(CDIH)=11.748     E(NOE )=63.981     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =124.099    grad(E)=0.603      E(BOND)=4.982      E(ANGL)=23.076     |
 | E(IMPR)=2.933      E(VDW )=17.681     E(CDIH)=11.564     E(NOE )=63.864     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =123.828    grad(E)=0.478      E(BOND)=5.062      E(ANGL)=23.215     |
 | E(IMPR)=3.010      E(VDW )=17.455     E(CDIH)=11.561     E(NOE )=63.525     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.612    grad(E)=0.552      E(BOND)=5.150      E(ANGL)=23.094     |
 | E(IMPR)=3.042      E(VDW )=17.597     E(CDIH)=11.738     E(NOE )=62.991     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.515    grad(E)=0.265      E(BOND)=5.263      E(ANGL)=22.897     |
 | E(IMPR)=3.082      E(VDW )=17.754     E(CDIH)=11.924     E(NOE )=62.595     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.442    grad(E)=0.265      E(BOND)=5.186      E(ANGL)=22.934     |
 | E(IMPR)=3.076      E(VDW )=17.658     E(CDIH)=11.933     E(NOE )=62.655     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.368    grad(E)=0.276      E(BOND)=5.239      E(ANGL)=22.925     |
 | E(IMPR)=3.018      E(VDW )=17.688     E(CDIH)=11.871     E(NOE )=62.626     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.307    grad(E)=0.194      E(BOND)=5.098      E(ANGL)=22.895     |
 | E(IMPR)=3.005      E(VDW )=17.717     E(CDIH)=11.877     E(NOE )=62.715     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =123.244    grad(E)=0.231      E(BOND)=5.159      E(ANGL)=22.835     |
 | E(IMPR)=3.021      E(VDW )=17.805     E(CDIH)=11.852     E(NOE )=62.572     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.203    grad(E)=0.164      E(BOND)=5.214      E(ANGL)=22.776     |
 | E(IMPR)=3.002      E(VDW )=17.810     E(CDIH)=11.853     E(NOE )=62.547     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =123.163    grad(E)=0.275      E(BOND)=5.249      E(ANGL)=22.778     |
 | E(IMPR)=2.981      E(VDW )=17.624     E(CDIH)=11.917     E(NOE )=62.614     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.103    grad(E)=0.278      E(BOND)=5.257      E(ANGL)=22.825     |
 | E(IMPR)=2.980      E(VDW )=17.412     E(CDIH)=12.069     E(NOE )=62.561     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =123.033    grad(E)=0.319      E(BOND)=5.203      E(ANGL)=22.829     |
 | E(IMPR)=2.946      E(VDW )=17.261     E(CDIH)=12.315     E(NOE )=62.478     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.917    grad(E)=0.379      E(BOND)=5.332      E(ANGL)=22.785     |
 | E(IMPR)=3.032      E(VDW )=17.191     E(CDIH)=12.509     E(NOE )=62.067     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.795    grad(E)=0.432      E(BOND)=5.291      E(ANGL)=22.710     |
 | E(IMPR)=3.025      E(VDW )=16.940     E(CDIH)=12.517     E(NOE )=62.313     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.660    grad(E)=0.473      E(BOND)=5.344      E(ANGL)=22.927     |
 | E(IMPR)=3.039      E(VDW )=16.711     E(CDIH)=12.538     E(NOE )=62.102     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.054 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.054  E(NOE)=  40.217

 NOEPRI: RMS diff. =   0.085,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.085,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.854877E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.215  Energy=    0.014 C=    1.000 Equil=  -70.065 Delta=   -6.850
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.936  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.826
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.928
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.92825     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.443263E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.551
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.550894     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.374
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.373561     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_77.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_77.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    78.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  398777950.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.08752      0.35678     -0.09089
         ang. mom. [amu A/ps]  :   6489.27203  10152.78616  48285.35474
         kin. ener. [Kcal/mol] :      4.60388
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1546.665        E(kin)=767.136       temperature=956.730    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1945.717        E(kin)=770.936       temperature=961.469    |
 | Etotal =1174.780   grad(E)=64.024     E(BOND)=246.273    E(ANGL)=386.608    |
 | E(IMPR)=82.646     E(VDW )=11.158     E(CDIH)=139.540    E(NOE )=308.556    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1878.961        E(kin)=828.943       temperature=1033.811   |
 | Etotal =1050.018   grad(E)=59.770     E(BOND)=221.537    E(ANGL)=370.383    |
 | E(IMPR)=63.737     E(VDW )=15.404     E(CDIH)=106.018    E(NOE )=272.940    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1775.732        E(kin)=819.387       temperature=1021.895   |
 | Etotal =956.345    grad(E)=56.690     E(BOND)=220.015    E(ANGL)=363.551    |
 | E(IMPR)=85.582     E(VDW )=18.387     E(CDIH)=91.174     E(NOE )=177.635    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1728.516        E(kin)=802.975       temperature=1001.425   |
 | Etotal =925.542    grad(E)=56.946     E(BOND)=204.759    E(ANGL)=386.186    |
 | E(IMPR)=72.056     E(VDW )=22.001     E(CDIH)=80.310     E(NOE )=160.230    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1728.915        E(kin)=780.732       temperature=973.685    |
 | Etotal =948.184    grad(E)=58.234     E(BOND)=223.239    E(ANGL)=370.720    |
 | E(IMPR)=77.008     E(VDW )=21.639     E(CDIH)=90.003     E(NOE )=165.576    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1672.644        E(kin)=815.639       temperature=1017.220   |
 | Etotal =857.005    grad(E)=54.359     E(BOND)=202.631    E(ANGL)=318.767    |
 | E(IMPR)=84.765     E(VDW )=19.099     E(CDIH)=88.517     E(NOE )=143.225    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1657.981        E(kin)=772.871       temperature=963.882    |
 | Etotal =885.110    grad(E)=57.549     E(BOND)=207.259    E(ANGL)=349.463    |
 | E(IMPR)=89.965     E(VDW )=18.075     E(CDIH)=92.680     E(NOE )=127.667    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1662.146        E(kin)=829.075       temperature=1033.976   |
 | Etotal =833.071    grad(E)=54.101     E(BOND)=185.451    E(ANGL)=312.062    |
 | E(IMPR)=96.016     E(VDW )=19.634     E(CDIH)=82.537     E(NOE )=137.371    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1618.362        E(kin)=818.151       temperature=1020.352   |
 | Etotal =800.211    grad(E)=53.464     E(BOND)=181.746    E(ANGL)=337.010    |
 | E(IMPR)=72.136     E(VDW )=21.496     E(CDIH)=77.729     E(NOE )=110.094    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1653.547        E(kin)=792.607       temperature=988.496    |
 | Etotal =860.941    grad(E)=56.545     E(BOND)=197.201    E(ANGL)=326.040    |
 | E(IMPR)=100.811    E(VDW )=20.104     E(CDIH)=95.769     E(NOE )=121.016    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1621.350        E(kin)=830.841       temperature=1036.180   |
 | Etotal =790.509    grad(E)=55.448     E(BOND)=189.987    E(ANGL)=305.041    |
 | E(IMPR)=92.003     E(VDW )=21.325     E(CDIH)=73.486     E(NOE )=108.667    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1537.048        E(kin)=798.286       temperature=995.578    |
 | Etotal =738.762    grad(E)=55.614     E(BOND)=201.613    E(ANGL)=317.530    |
 | E(IMPR)=105.758    E(VDW )=19.970     E(CDIH)=69.791     E(NOE )=24.101     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1570.149        E(kin)=819.376       temperature=1021.880   |
 | Etotal =750.773    grad(E)=55.308     E(BOND)=189.525    E(ANGL)=327.928    |
 | E(IMPR)=103.983    E(VDW )=20.152     E(CDIH)=92.381     E(NOE )=16.804     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1594.936        E(kin)=775.693       temperature=967.402    |
 | Etotal =819.242    grad(E)=57.811     E(BOND)=206.169    E(ANGL)=374.798    |
 | E(IMPR)=91.434     E(VDW )=22.974     E(CDIH)=100.391    E(NOE )=23.477     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1602.221        E(kin)=828.341       temperature=1033.061   |
 | Etotal =773.880    grad(E)=53.185     E(BOND)=172.079    E(ANGL)=330.072    |
 | E(IMPR)=89.736     E(VDW )=22.649     E(CDIH)=124.385    E(NOE )=34.959     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1656.045        E(kin)=782.695       temperature=976.134    |
 | Etotal =873.350    grad(E)=57.134     E(BOND)=214.117    E(ANGL)=376.722    |
 | E(IMPR)=104.960    E(VDW )=25.536     E(CDIH)=137.341    E(NOE )=14.675     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1581.123        E(kin)=811.080       temperature=1011.534   |
 | Etotal =770.043    grad(E)=55.896     E(BOND)=192.965    E(ANGL)=340.662    |
 | E(IMPR)=70.641     E(VDW )=25.775     E(CDIH)=114.350    E(NOE )=25.650     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1546.239        E(kin)=811.794       temperature=1012.425   |
 | Etotal =734.445    grad(E)=53.055     E(BOND)=167.112    E(ANGL)=327.776    |
 | E(IMPR)=104.406    E(VDW )=25.632     E(CDIH)=92.543     E(NOE )=16.975     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1608.616        E(kin)=805.655       temperature=1004.769   |
 | Etotal =802.961    grad(E)=56.751     E(BOND)=188.079    E(ANGL)=348.634    |
 | E(IMPR)=98.168     E(VDW )=26.895     E(CDIH)=110.072    E(NOE )=31.113     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1634.921        E(kin)=772.011       temperature=962.809    |
 | Etotal =862.910    grad(E)=57.185     E(BOND)=212.799    E(ANGL)=409.603    |
 | E(IMPR)=102.793    E(VDW )=26.020     E(CDIH)=94.688     E(NOE )=17.007     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1596.523        E(kin)=803.530       temperature=1002.119   |
 | Etotal =792.992    grad(E)=56.447     E(BOND)=196.386    E(ANGL)=358.112    |
 | E(IMPR)=117.640    E(VDW )=22.215     E(CDIH)=82.097     E(NOE )=16.542     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1602.918        E(kin)=828.141       temperature=1032.812   |
 | Etotal =774.777    grad(E)=55.728     E(BOND)=194.356    E(ANGL)=325.362    |
 | E(IMPR)=97.369     E(VDW )=19.695     E(CDIH)=108.057    E(NOE )=29.937     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1593.960        E(kin)=795.054       temperature=991.547    |
 | Etotal =798.906    grad(E)=56.490     E(BOND)=181.243    E(ANGL)=385.134    |
 | E(IMPR)=70.500     E(VDW )=19.275     E(CDIH)=103.300    E(NOE )=39.455     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1582.288        E(kin)=808.379       temperature=1008.166   |
 | Etotal =773.908    grad(E)=54.208     E(BOND)=188.965    E(ANGL)=344.535    |
 | E(IMPR)=90.121     E(VDW )=21.684     E(CDIH)=96.692     E(NOE )=31.911     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1586.160        E(kin)=782.249       temperature=975.578    |
 | Etotal =803.911    grad(E)=56.993     E(BOND)=199.603    E(ANGL)=374.278    |
 | E(IMPR)=91.612     E(VDW )=21.266     E(CDIH)=93.511     E(NOE )=23.640     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1630.811        E(kin)=807.958       temperature=1007.640   |
 | Etotal =822.853    grad(E)=55.228     E(BOND)=195.738    E(ANGL)=386.630    |
 | E(IMPR)=93.512     E(VDW )=23.193     E(CDIH)=85.202     E(NOE )=38.578     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1635.451        E(kin)=817.737       temperature=1019.836   |
 | Etotal =817.714    grad(E)=57.747     E(BOND)=201.301    E(ANGL)=391.245    |
 | E(IMPR)=95.166     E(VDW )=20.990     E(CDIH)=82.853     E(NOE )=26.158     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1573.838        E(kin)=791.827       temperature=987.523    |
 | Etotal =782.011    grad(E)=57.171     E(BOND)=227.373    E(ANGL)=344.900    |
 | E(IMPR)=81.832     E(VDW )=19.386     E(CDIH)=88.926     E(NOE )=19.594     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1627.521        E(kin)=793.344       temperature=989.415    |
 | Etotal =834.176    grad(E)=58.437     E(BOND)=208.712    E(ANGL)=418.928    |
 | E(IMPR)=76.221     E(VDW )=19.022     E(CDIH)=83.194     E(NOE )=28.099     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1564.334        E(kin)=815.105       temperature=1016.554   |
 | Etotal =749.229    grad(E)=56.411     E(BOND)=195.123    E(ANGL)=361.910    |
 | E(IMPR)=75.566     E(VDW )=21.397     E(CDIH)=65.963     E(NOE )=29.270     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1583.471        E(kin)=798.527       temperature=995.879    |
 | Etotal =784.944    grad(E)=55.703     E(BOND)=203.200    E(ANGL)=376.245    |
 | E(IMPR)=91.039     E(VDW )=23.100     E(CDIH)=53.948     E(NOE )=37.412     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1591.989        E(kin)=774.891       temperature=966.401    |
 | Etotal =817.098    grad(E)=59.218     E(BOND)=216.141    E(ANGL)=411.113    |
 | E(IMPR)=81.479     E(VDW )=26.242     E(CDIH)=64.106     E(NOE )=18.017     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1597.804        E(kin)=796.677       temperature=993.572    |
 | Etotal =801.127    grad(E)=61.003     E(BOND)=236.247    E(ANGL)=354.896    |
 | E(IMPR)=93.152     E(VDW )=27.272     E(CDIH)=69.240     E(NOE )=20.319     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1600.530        E(kin)=778.002       temperature=970.281    |
 | Etotal =822.528    grad(E)=61.472     E(BOND)=206.343    E(ANGL)=383.829    |
 | E(IMPR)=101.255    E(VDW )=26.258     E(CDIH)=61.050     E(NOE )=43.792     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1653.937        E(kin)=835.343       temperature=1041.793   |
 | Etotal =818.594    grad(E)=58.838     E(BOND)=204.432    E(ANGL)=375.287    |
 | E(IMPR)=82.420     E(VDW )=24.833     E(CDIH)=51.675     E(NOE )=79.946     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1596.461        E(kin)=805.023       temperature=1003.981   |
 | Etotal =791.438    grad(E)=58.699     E(BOND)=210.917    E(ANGL)=381.808    |
 | E(IMPR)=106.275    E(VDW )=22.888     E(CDIH)=54.351     E(NOE )=15.200     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1611.684        E(kin)=817.206       temperature=1019.174   |
 | Etotal =794.478    grad(E)=57.188     E(BOND)=212.017    E(ANGL)=367.149    |
 | E(IMPR)=94.368     E(VDW )=22.468     E(CDIH)=69.932     E(NOE )=28.546     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1587.946        E(kin)=796.536       temperature=993.396    |
 | Etotal =791.410    grad(E)=59.558     E(BOND)=218.629    E(ANGL)=346.163    |
 | E(IMPR)=98.372     E(VDW )=22.552     E(CDIH)=69.366     E(NOE )=36.329     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1627.191        E(kin)=814.504       temperature=1015.805   |
 | Etotal =812.687    grad(E)=58.357     E(BOND)=205.639    E(ANGL)=387.402    |
 | E(IMPR)=98.848     E(VDW )=21.345     E(CDIH)=60.135     E(NOE )=39.317     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1625.956        E(kin)=847.818       temperature=1057.351   |
 | Etotal =778.138    grad(E)=59.744     E(BOND)=218.409    E(ANGL)=363.922    |
 | E(IMPR)=90.972     E(VDW )=21.032     E(CDIH)=62.364     E(NOE )=21.440     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1636.189        E(kin)=783.722       temperature=977.415    |
 | Etotal =852.467    grad(E)=61.427     E(BOND)=229.753    E(ANGL)=405.924    |
 | E(IMPR)=85.910     E(VDW )=23.251     E(CDIH)=80.973     E(NOE )=26.656     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1613.722        E(kin)=815.575       temperature=1017.140   |
 | Etotal =798.147    grad(E)=59.833     E(BOND)=223.855    E(ANGL)=366.347    |
 | E(IMPR)=88.552     E(VDW )=23.051     E(CDIH)=71.694     E(NOE )=24.648     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1630.720        E(kin)=771.762       temperature=962.499    |
 | Etotal =858.958    grad(E)=61.597     E(BOND)=246.740    E(ANGL)=382.971    |
 | E(IMPR)=83.552     E(VDW )=25.841     E(CDIH)=77.826     E(NOE )=42.029     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1663.145        E(kin)=832.802       temperature=1038.624   |
 | Etotal =830.343    grad(E)=58.069     E(BOND)=224.130    E(ANGL)=357.802    |
 | E(IMPR)=102.322    E(VDW )=26.143     E(CDIH)=90.809     E(NOE )=29.137     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1628.496        E(kin)=795.070       temperature=991.567    |
 | Etotal =833.426    grad(E)=59.235     E(BOND)=227.192    E(ANGL)=359.196    |
 | E(IMPR)=96.026     E(VDW )=28.409     E(CDIH)=102.882    E(NOE )=19.721     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1640.466        E(kin)=799.816       temperature=997.486    |
 | Etotal =840.650    grad(E)=61.667     E(BOND)=259.513    E(ANGL)=355.374    |
 | E(IMPR)=99.630     E(VDW )=28.405     E(CDIH)=85.382     E(NOE )=12.346     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1627.557        E(kin)=786.524       temperature=980.909    |
 | Etotal =841.033    grad(E)=62.255     E(BOND)=235.045    E(ANGL)=379.070    |
 | E(IMPR)=87.164     E(VDW )=27.511     E(CDIH)=99.908     E(NOE )=12.336     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1636.768        E(kin)=816.724       temperature=1018.574   |
 | Etotal =820.043    grad(E)=59.655     E(BOND)=216.942    E(ANGL)=383.781    |
 | E(IMPR)=87.818     E(VDW )=23.190     E(CDIH)=91.194     E(NOE )=17.119     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1633.073        E(kin)=804.497       temperature=1003.325   |
 | Etotal =828.576    grad(E)=61.755     E(BOND)=236.680    E(ANGL)=379.958    |
 | E(IMPR)=87.492     E(VDW )=20.269     E(CDIH)=86.178     E(NOE )=17.998     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1577.383        E(kin)=806.055       temperature=1005.268   |
 | Etotal =771.328    grad(E)=59.580     E(BOND)=211.281    E(ANGL)=351.882    |
 | E(IMPR)=92.587     E(VDW )=19.320     E(CDIH)=76.675     E(NOE )=19.584     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1657.375        E(kin)=812.368       temperature=1013.141   |
 | Etotal =845.006    grad(E)=60.912     E(BOND)=233.552    E(ANGL)=392.900    |
 | E(IMPR)=83.933     E(VDW )=20.019     E(CDIH)=69.874     E(NOE )=44.729     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1663.367        E(kin)=743.859       temperature=927.700    |
 | Etotal =919.508    grad(E)=65.678     E(BOND)=287.173    E(ANGL)=412.163    |
 | E(IMPR)=72.586     E(VDW )=20.772     E(CDIH)=70.493     E(NOE )=56.320     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1676.565        E(kin)=783.307       temperature=976.897    |
 | Etotal =893.259    grad(E)=60.891     E(BOND)=235.117    E(ANGL)=423.960    |
 | E(IMPR)=85.637     E(VDW )=21.925     E(CDIH)=95.177     E(NOE )=31.443     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1663.859        E(kin)=756.649       temperature=943.651    |
 | Etotal =907.210    grad(E)=65.817     E(BOND)=271.583    E(ANGL)=385.946    |
 | E(IMPR)=95.826     E(VDW )=27.494     E(CDIH)=99.519     E(NOE )=26.841     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1677.089        E(kin)=799.215       temperature=996.737    |
 | Etotal =877.874    grad(E)=61.679     E(BOND)=214.489    E(ANGL)=435.549    |
 | E(IMPR)=88.224     E(VDW )=29.638     E(CDIH)=79.220     E(NOE )=30.753     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1649.209        E(kin)=808.068       temperature=1007.777   |
 | Etotal =841.141    grad(E)=60.944     E(BOND)=228.183    E(ANGL)=416.932    |
 | E(IMPR)=85.912     E(VDW )=28.059     E(CDIH)=64.233     E(NOE )=17.823     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1630.387        E(kin)=799.856       temperature=997.536    |
 | Etotal =830.531    grad(E)=60.200     E(BOND)=244.401    E(ANGL)=390.553    |
 | E(IMPR)=87.546     E(VDW )=27.871     E(CDIH)=64.556     E(NOE )=15.603     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1630.390        E(kin)=824.196       temperature=1027.891   |
 | Etotal =806.194    grad(E)=58.713     E(BOND)=226.145    E(ANGL)=364.842    |
 | E(IMPR)=93.383     E(VDW )=31.544     E(CDIH)=70.583     E(NOE )=19.697     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1664.112        E(kin)=833.560       temperature=1039.570   |
 | Etotal =830.552    grad(E)=62.393     E(BOND)=233.126    E(ANGL)=370.378    |
 | E(IMPR)=102.035    E(VDW )=33.983     E(CDIH)=70.513     E(NOE )=20.518     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1626.050        E(kin)=803.449       temperature=1002.017   |
 | Etotal =822.601    grad(E)=63.044     E(BOND)=238.200    E(ANGL)=370.500    |
 | E(IMPR)=78.657     E(VDW )=37.041     E(CDIH)=58.257     E(NOE )=39.947     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1635.000        E(kin)=824.895       temperature=1028.764   |
 | Etotal =810.105    grad(E)=58.728     E(BOND)=208.483    E(ANGL)=394.139    |
 | E(IMPR)=83.713     E(VDW )=39.728     E(CDIH)=62.321     E(NOE )=21.722     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1669.355        E(kin)=757.682       temperature=944.939    |
 | Etotal =911.673    grad(E)=65.911     E(BOND)=300.897    E(ANGL)=395.195    |
 | E(IMPR)=89.041     E(VDW )=39.577     E(CDIH)=71.610     E(NOE )=15.352     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1654.561        E(kin)=777.574       temperature=969.747    |
 | Etotal =876.987    grad(E)=60.835     E(BOND)=233.494    E(ANGL)=429.333    |
 | E(IMPR)=86.781     E(VDW )=38.701     E(CDIH)=77.916     E(NOE )=10.762     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1662.240        E(kin)=807.932       temperature=1007.609   |
 | Etotal =854.307    grad(E)=64.038     E(BOND)=258.193    E(ANGL)=375.580    |
 | E(IMPR)=92.740     E(VDW )=35.787     E(CDIH)=70.942     E(NOE )=21.064     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1662.485        E(kin)=805.725       temperature=1004.855   |
 | Etotal =856.760    grad(E)=62.417     E(BOND)=252.198    E(ANGL)=380.193    |
 | E(IMPR)=96.566     E(VDW )=31.715     E(CDIH)=76.238     E(NOE )=19.850     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1657.603        E(kin)=794.012       temperature=990.247    |
 | Etotal =863.592    grad(E)=65.775     E(BOND)=290.537    E(ANGL)=360.001    |
 | E(IMPR)=83.709     E(VDW )=26.856     E(CDIH)=73.842     E(NOE )=28.647     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1632.911        E(kin)=780.734       temperature=973.689    |
 | Etotal =852.176    grad(E)=64.182     E(BOND)=241.956    E(ANGL)=398.515    |
 | E(IMPR)=76.132     E(VDW )=24.517     E(CDIH)=80.824     E(NOE )=30.233     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1645.391        E(kin)=795.740       temperature=992.403    |
 | Etotal =849.651    grad(E)=61.748     E(BOND)=234.194    E(ANGL)=390.933    |
 | E(IMPR)=87.664     E(VDW )=24.945     E(CDIH)=94.630     E(NOE )=17.285     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1654.478        E(kin)=834.652       temperature=1040.932   |
 | Etotal =819.826    grad(E)=61.867     E(BOND)=242.990    E(ANGL)=346.855    |
 | E(IMPR)=106.105    E(VDW )=22.343     E(CDIH)=78.530     E(NOE )=23.003     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1628.400        E(kin)=753.833       temperature=940.139    |
 | Etotal =874.567    grad(E)=64.891     E(BOND)=286.220    E(ANGL)=381.989    |
 | E(IMPR)=90.436     E(VDW )=21.401     E(CDIH)=70.126     E(NOE )=24.394     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1621.271        E(kin)=822.594       temperature=1025.894   |
 | Etotal =798.678    grad(E)=60.756     E(BOND)=223.375    E(ANGL)=375.633    |
 | E(IMPR)=98.681     E(VDW )=21.457     E(CDIH)=64.263     E(NOE )=15.268     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1612.435        E(kin)=796.414       temperature=993.243    |
 | Etotal =816.021    grad(E)=60.748     E(BOND)=263.288    E(ANGL)=347.437    |
 | E(IMPR)=76.059     E(VDW )=23.705     E(CDIH)=73.067     E(NOE )=32.465     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1643.137        E(kin)=787.658       temperature=982.324    |
 | Etotal =855.479    grad(E)=60.060     E(BOND)=210.390    E(ANGL)=434.398    |
 | E(IMPR)=90.899     E(VDW )=26.066     E(CDIH)=73.264     E(NOE )=20.462     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1634.017        E(kin)=803.987       temperature=1002.688   |
 | Etotal =830.030    grad(E)=62.220     E(BOND)=247.017    E(ANGL)=365.126    |
 | E(IMPR)=78.982     E(VDW )=26.651     E(CDIH)=76.085     E(NOE )=36.170     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1624.070        E(kin)=810.606       temperature=1010.943   |
 | Etotal =813.463    grad(E)=59.304     E(BOND)=233.895    E(ANGL)=364.360    |
 | E(IMPR)=84.755     E(VDW )=25.620     E(CDIH)=68.499     E(NOE )=36.334     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1626.282        E(kin)=799.019       temperature=996.492    |
 | Etotal =827.263    grad(E)=60.553     E(BOND)=250.377    E(ANGL)=349.785    |
 | E(IMPR)=95.898     E(VDW )=26.935     E(CDIH)=77.521     E(NOE )=26.748     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1661.669        E(kin)=814.554       temperature=1015.866   |
 | Etotal =847.115    grad(E)=62.743     E(BOND)=248.670    E(ANGL)=388.448    |
 | E(IMPR)=85.818     E(VDW )=28.164     E(CDIH)=70.983     E(NOE )=25.033     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1672.776        E(kin)=825.646       temperature=1029.700   |
 | Etotal =847.130    grad(E)=62.524     E(BOND)=282.834    E(ANGL)=355.327    |
 | E(IMPR)=74.169     E(VDW )=27.802     E(CDIH)=78.206     E(NOE )=28.793     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1661.580        E(kin)=763.007       temperature=951.580    |
 | Etotal =898.572    grad(E)=62.457     E(BOND)=280.742    E(ANGL)=396.146    |
 | E(IMPR)=88.405     E(VDW )=24.562     E(CDIH)=87.978     E(NOE )=20.739     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1703.861        E(kin)=767.905       temperature=957.689    |
 | Etotal =935.955    grad(E)=65.561     E(BOND)=281.015    E(ANGL)=419.847    |
 | E(IMPR)=96.039     E(VDW )=25.534     E(CDIH)=93.418     E(NOE )=20.103     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1695.207        E(kin)=786.025       temperature=980.287    |
 | Etotal =909.182    grad(E)=64.858     E(BOND)=297.657    E(ANGL)=378.013    |
 | E(IMPR)=103.503    E(VDW )=24.749     E(CDIH)=88.831     E(NOE )=16.429     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1675.437        E(kin)=793.409       temperature=989.496    |
 | Etotal =882.028    grad(E)=62.960     E(BOND)=277.441    E(ANGL)=385.030    |
 | E(IMPR)=91.975     E(VDW )=24.305     E(CDIH)=80.274     E(NOE )=23.003     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1650.076        E(kin)=735.583       temperature=917.379    |
 | Etotal =914.493    grad(E)=66.829     E(BOND)=306.204    E(ANGL)=383.944    |
 | E(IMPR)=110.288    E(VDW )=21.239     E(CDIH)=72.617     E(NOE )=20.201     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1665.417        E(kin)=793.186       temperature=989.217    |
 | Etotal =872.231    grad(E)=60.476     E(BOND)=268.654    E(ANGL)=380.507    |
 | E(IMPR)=103.959    E(VDW )=19.948     E(CDIH)=75.613     E(NOE )=23.550     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1653.528        E(kin)=791.814       temperature=987.506    |
 | Etotal =861.714    grad(E)=62.190     E(BOND)=229.825    E(ANGL)=424.535    |
 | E(IMPR)=104.966    E(VDW )=18.605     E(CDIH)=71.770     E(NOE )=12.013     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1657.480        E(kin)=811.621       temperature=1012.209   |
 | Etotal =845.859    grad(E)=62.459     E(BOND)=270.708    E(ANGL)=372.472    |
 | E(IMPR)=73.799     E(VDW )=16.906     E(CDIH)=82.394     E(NOE )=29.579     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1649.051        E(kin)=843.678       temperature=1052.189   |
 | Etotal =805.373    grad(E)=62.890     E(BOND)=256.326    E(ANGL)=348.140    |
 | E(IMPR)=81.465     E(VDW )=17.750     E(CDIH)=76.785     E(NOE )=24.906     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1655.101        E(kin)=780.277       temperature=973.118    |
 | Etotal =874.825    grad(E)=63.314     E(BOND)=237.479    E(ANGL)=433.380    |
 | E(IMPR)=85.426     E(VDW )=17.337     E(CDIH)=83.548     E(NOE )=17.654     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1665.478        E(kin)=844.209       temperature=1052.850   |
 | Etotal =821.270    grad(E)=59.047     E(BOND)=197.748    E(ANGL)=407.963    |
 | E(IMPR)=84.500     E(VDW )=16.683     E(CDIH)=92.386     E(NOE )=21.990     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1634.942        E(kin)=776.013       temperature=967.801    |
 | Etotal =858.929    grad(E)=60.742     E(BOND)=236.375    E(ANGL)=412.270    |
 | E(IMPR)=90.723     E(VDW )=15.616     E(CDIH)=85.375     E(NOE )=18.570     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1638.369        E(kin)=796.500       temperature=993.350    |
 | Etotal =841.869    grad(E)=61.538     E(BOND)=243.952    E(ANGL)=377.311    |
 | E(IMPR)=99.600     E(VDW )=15.833     E(CDIH)=77.905     E(NOE )=27.268     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1654.121        E(kin)=832.321       temperature=1038.024   |
 | Etotal =821.800    grad(E)=63.068     E(BOND)=263.235    E(ANGL)=348.431    |
 | E(IMPR)=94.172     E(VDW )=16.624     E(CDIH)=74.472     E(NOE )=24.867     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1646.138        E(kin)=798.907       temperature=996.352    |
 | Etotal =847.231    grad(E)=63.757     E(BOND)=257.206    E(ANGL)=383.876    |
 | E(IMPR)=91.997     E(VDW )=17.773     E(CDIH)=69.522     E(NOE )=26.856     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1612.210        E(kin)=795.999       temperature=992.726    |
 | Etotal =816.211    grad(E)=60.454     E(BOND)=245.341    E(ANGL)=384.805    |
 | E(IMPR)=77.839     E(VDW )=19.136     E(CDIH)=73.431     E(NOE )=15.658     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1647.342        E(kin)=807.831       temperature=1007.482   |
 | Etotal =839.512    grad(E)=63.529     E(BOND)=256.174    E(ANGL)=369.224    |
 | E(IMPR)=91.996     E(VDW )=19.027     E(CDIH)=85.800     E(NOE )=17.290     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1643.430        E(kin)=829.268       temperature=1034.218   |
 | Etotal =814.161    grad(E)=61.548     E(BOND)=260.347    E(ANGL)=351.977    |
 | E(IMPR)=95.518     E(VDW )=19.524     E(CDIH)=74.446     E(NOE )=12.348     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1647.377        E(kin)=822.992       temperature=1026.390   |
 | Etotal =824.385    grad(E)=61.318     E(BOND)=240.544    E(ANGL)=414.406    |
 | E(IMPR)=64.695     E(VDW )=20.292     E(CDIH)=61.488     E(NOE )=22.960     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1629.419        E(kin)=787.695       temperature=982.369    |
 | Etotal =841.724    grad(E)=61.567     E(BOND)=259.394    E(ANGL)=391.858    |
 | E(IMPR)=85.482     E(VDW )=19.613     E(CDIH)=68.533     E(NOE )=16.844     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1638.058        E(kin)=833.541       temperature=1039.547   |
 | Etotal =804.516    grad(E)=60.175     E(BOND)=242.292    E(ANGL)=371.971    |
 | E(IMPR)=88.296     E(VDW )=19.262     E(CDIH)=63.552     E(NOE )=19.143     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1659.234        E(kin)=821.333       temperature=1024.321   |
 | Etotal =837.901    grad(E)=61.221     E(BOND)=257.342    E(ANGL)=383.791    |
 | E(IMPR)=101.326    E(VDW )=19.779     E(CDIH)=55.742     E(NOE )=19.920     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1660.894        E(kin)=805.462       temperature=1004.528   |
 | Etotal =855.432    grad(E)=62.109     E(BOND)=244.621    E(ANGL)=426.089    |
 | E(IMPR)=79.241     E(VDW )=17.993     E(CDIH)=63.318     E(NOE )=24.170     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1650.343        E(kin)=765.704       temperature=954.944    |
 | Etotal =884.639    grad(E)=62.891     E(BOND)=251.893    E(ANGL)=416.996    |
 | E(IMPR)=98.809     E(VDW )=18.623     E(CDIH)=66.372     E(NOE )=31.946     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1667.473        E(kin)=790.655       temperature=986.061    |
 | Etotal =876.818    grad(E)=64.424     E(BOND)=285.365    E(ANGL)=397.762    |
 | E(IMPR)=81.867     E(VDW )=20.412     E(CDIH)=74.708     E(NOE )=16.703     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1687.773        E(kin)=817.898       temperature=1020.037   |
 | Etotal =869.875    grad(E)=64.377     E(BOND)=258.611    E(ANGL)=383.427    |
 | E(IMPR)=107.667    E(VDW )=20.831     E(CDIH)=76.283     E(NOE )=23.056     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1658.387        E(kin)=788.030       temperature=982.788    |
 | Etotal =870.356    grad(E)=65.129     E(BOND)=264.605    E(ANGL)=418.085    |
 | E(IMPR)=75.602     E(VDW )=22.703     E(CDIH)=77.718     E(NOE )=11.643     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1639.345        E(kin)=828.806       temperature=1033.641   |
 | Etotal =810.539    grad(E)=61.506     E(BOND)=228.356    E(ANGL)=372.956    |
 | E(IMPR)=82.505     E(VDW )=23.690     E(CDIH)=83.382     E(NOE )=19.648     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1631.399        E(kin)=876.509       temperature=1093.133   |
 | Etotal =754.890    grad(E)=58.406     E(BOND)=227.040    E(ANGL)=347.278    |
 | E(IMPR)=65.232     E(VDW )=24.669     E(CDIH)=77.838     E(NOE )=12.834     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1643.265        E(kin)=793.600       temperature=989.734    |
 | Etotal =849.666    grad(E)=62.248     E(BOND)=249.953    E(ANGL)=383.637    |
 | E(IMPR)=109.050    E(VDW )=25.329     E(CDIH)=64.124     E(NOE )=17.572     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1674.059        E(kin)=788.929       temperature=983.909    |
 | Etotal =885.130    grad(E)=65.352     E(BOND)=247.874    E(ANGL)=445.522    |
 | E(IMPR)=97.639     E(VDW )=24.160     E(CDIH)=63.038     E(NOE )=6.897      |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1638.499        E(kin)=841.240       temperature=1049.148   |
 | Etotal =797.259    grad(E)=63.325     E(BOND)=250.594    E(ANGL)=335.064    |
 | E(IMPR)=96.280     E(VDW )=23.696     E(CDIH)=72.398     E(NOE )=19.228     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1668.225        E(kin)=787.990       temperature=982.738    |
 | Etotal =880.235    grad(E)=65.461     E(BOND)=253.574    E(ANGL)=431.508    |
 | E(IMPR)=93.704     E(VDW )=24.592     E(CDIH)=61.362     E(NOE )=15.495     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1676.127        E(kin)=827.582       temperature=1032.114   |
 | Etotal =848.546    grad(E)=65.371     E(BOND)=222.857    E(ANGL)=408.172    |
 | E(IMPR)=106.965    E(VDW )=23.015     E(CDIH)=67.574     E(NOE )=19.962     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1705.585        E(kin)=808.626       temperature=1008.474   |
 | Etotal =896.959    grad(E)=66.986     E(BOND)=270.343    E(ANGL)=413.041    |
 | E(IMPR)=81.733     E(VDW )=22.571     E(CDIH)=84.484     E(NOE )=24.787     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1696.182        E(kin)=815.706       temperature=1017.303   |
 | Etotal =880.476    grad(E)=67.279     E(BOND)=276.247    E(ANGL)=396.984    |
 | E(IMPR)=58.093     E(VDW )=23.075     E(CDIH)=89.751     E(NOE )=36.326     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1683.933        E(kin)=820.569       temperature=1023.368   |
 | Etotal =863.364    grad(E)=64.312     E(BOND)=254.199    E(ANGL)=417.234    |
 | E(IMPR)=66.753     E(VDW )=22.698     E(CDIH)=75.274     E(NOE )=27.205     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1672.677        E(kin)=777.413       temperature=969.547    |
 | Etotal =895.264    grad(E)=66.574     E(BOND)=296.277    E(ANGL)=406.796    |
 | E(IMPR)=73.168     E(VDW )=25.537     E(CDIH)=73.962     E(NOE )=19.523     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1638.675        E(kin)=828.442       temperature=1033.186   |
 | Etotal =810.234    grad(E)=62.938     E(BOND)=249.494    E(ANGL)=364.958    |
 | E(IMPR)=76.591     E(VDW )=25.835     E(CDIH)=73.954     E(NOE )=19.402     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1686.596        E(kin)=831.004       temperature=1036.383   |
 | Etotal =855.592    grad(E)=64.949     E(BOND)=251.536    E(ANGL)=424.017    |
 | E(IMPR)=76.776     E(VDW )=24.775     E(CDIH)=60.015     E(NOE )=18.473     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1684.699        E(kin)=842.939       temperature=1051.267   |
 | Etotal =841.759    grad(E)=63.878     E(BOND)=233.909    E(ANGL)=401.130    |
 | E(IMPR)=105.061    E(VDW )=25.538     E(CDIH)=56.295     E(NOE )=19.827     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1666.946        E(kin)=845.629       temperature=1054.622   |
 | Etotal =821.317    grad(E)=60.808     E(BOND)=219.883    E(ANGL)=415.357    |
 | E(IMPR)=76.236     E(VDW )=24.169     E(CDIH)=63.627     E(NOE )=22.045     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1677.266        E(kin)=792.842       temperature=988.788    |
 | Etotal =884.424    grad(E)=68.326     E(BOND)=290.573    E(ANGL)=423.494    |
 | E(IMPR)=67.222     E(VDW )=23.642     E(CDIH)=66.913     E(NOE )=12.579     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1666.721        E(kin)=799.127       temperature=996.627    |
 | Etotal =867.594    grad(E)=63.460     E(BOND)=254.099    E(ANGL)=406.491    |
 | E(IMPR)=87.164     E(VDW )=23.779     E(CDIH)=69.246     E(NOE )=26.815     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1696.473        E(kin)=777.935       temperature=970.197    |
 | Etotal =918.539    grad(E)=69.647     E(BOND)=298.204    E(ANGL)=400.917    |
 | E(IMPR)=80.651     E(VDW )=23.392     E(CDIH)=77.859     E(NOE )=37.515     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1692.819        E(kin)=810.651       temperature=1010.999   |
 | Etotal =882.169    grad(E)=67.575     E(BOND)=283.859    E(ANGL)=413.409    |
 | E(IMPR)=71.656     E(VDW )=25.004     E(CDIH)=69.920     E(NOE )=18.321     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1693.774        E(kin)=805.366       temperature=1004.408   |
 | Etotal =888.408    grad(E)=66.811     E(BOND)=261.671    E(ANGL)=430.659    |
 | E(IMPR)=90.455     E(VDW )=24.401     E(CDIH)=65.026     E(NOE )=16.195     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1726.114        E(kin)=791.228       temperature=986.776    |
 | Etotal =934.886    grad(E)=69.028     E(BOND)=283.413    E(ANGL)=456.924    |
 | E(IMPR)=73.319     E(VDW )=22.461     E(CDIH)=67.404     E(NOE )=31.365     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1689.088        E(kin)=824.961       temperature=1028.846   |
 | Etotal =864.127    grad(E)=67.400     E(BOND)=254.568    E(ANGL)=411.359    |
 | E(IMPR)=101.651    E(VDW )=20.655     E(CDIH)=59.210     E(NOE )=16.682     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1690.337        E(kin)=831.518       temperature=1037.024   |
 | Etotal =858.819    grad(E)=62.905     E(BOND)=273.294    E(ANGL)=403.005    |
 | E(IMPR)=89.192     E(VDW )=19.790     E(CDIH)=59.808     E(NOE )=13.729     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1708.147        E(kin)=778.331       temperature=970.691    |
 | Etotal =929.816    grad(E)=67.486     E(BOND)=303.039    E(ANGL)=438.511    |
 | E(IMPR)=86.012     E(VDW )=19.092     E(CDIH)=59.344     E(NOE )=23.817     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1668.660        E(kin)=859.210       temperature=1071.560   |
 | Etotal =809.449    grad(E)=64.466     E(BOND)=239.551    E(ANGL)=375.463    |
 | E(IMPR)=83.762     E(VDW )=19.834     E(CDIH)=65.025     E(NOE )=25.814     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1656.803        E(kin)=764.490       temperature=953.430    |
 | Etotal =892.312    grad(E)=64.698     E(BOND)=264.588    E(ANGL)=453.843    |
 | E(IMPR)=64.485     E(VDW )=18.490     E(CDIH)=72.511     E(NOE )=18.395     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1664.262        E(kin)=788.853       temperature=983.814    |
 | Etotal =875.409    grad(E)=67.478     E(BOND)=286.432    E(ANGL)=386.177    |
 | E(IMPR)=94.064     E(VDW )=20.733     E(CDIH)=64.311     E(NOE )=23.692     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1659.916        E(kin)=790.492       temperature=985.858    |
 | Etotal =869.424    grad(E)=63.274     E(BOND)=281.830    E(ANGL)=377.239    |
 | E(IMPR)=98.980     E(VDW )=22.921     E(CDIH)=58.474     E(NOE )=29.980     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1708.915        E(kin)=785.084       temperature=979.114    |
 | Etotal =923.831    grad(E)=69.811     E(BOND)=298.653    E(ANGL)=432.094    |
 | E(IMPR)=82.171     E(VDW )=25.492     E(CDIH)=56.137     E(NOE )=29.283     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1691.777        E(kin)=804.585       temperature=1003.434   |
 | Etotal =887.192    grad(E)=66.963     E(BOND)=262.148    E(ANGL)=442.068    |
 | E(IMPR)=78.997     E(VDW )=24.964     E(CDIH)=51.991     E(NOE )=27.023     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1691.988        E(kin)=824.658       temperature=1028.468   |
 | Etotal =867.330    grad(E)=65.895     E(BOND)=251.482    E(ANGL)=415.380    |
 | E(IMPR)=92.639     E(VDW )=25.732     E(CDIH)=55.464     E(NOE )=26.633     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1677.452        E(kin)=809.388       temperature=1009.424   |
 | Etotal =868.063    grad(E)=64.778     E(BOND)=258.443    E(ANGL)=411.732    |
 | E(IMPR)=91.007     E(VDW )=24.995     E(CDIH)=64.374     E(NOE )=17.512     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1674.516        E(kin)=816.329       temperature=1018.080   |
 | Etotal =858.187    grad(E)=63.125     E(BOND)=249.390    E(ANGL)=421.098    |
 | E(IMPR)=75.776     E(VDW )=25.137     E(CDIH)=68.337     E(NOE )=18.448     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1672.476        E(kin)=793.030       temperature=989.023    |
 | Etotal =879.446    grad(E)=68.021     E(BOND)=298.941    E(ANGL)=383.476    |
 | E(IMPR)=100.965    E(VDW )=22.429     E(CDIH)=54.304     E(NOE )=19.331     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1668.891        E(kin)=823.633       temperature=1027.190   |
 | Etotal =845.258    grad(E)=64.902     E(BOND)=259.706    E(ANGL)=398.244    |
 | E(IMPR)=92.381     E(VDW )=20.392     E(CDIH)=59.882     E(NOE )=14.652     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1680.583        E(kin)=814.219       temperature=1015.449   |
 | Etotal =866.364    grad(E)=66.709     E(BOND)=281.597    E(ANGL)=407.448    |
 | E(IMPR)=77.765     E(VDW )=20.953     E(CDIH)=62.621     E(NOE )=15.980     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1678.928        E(kin)=795.281       temperature=991.831    |
 | Etotal =883.646    grad(E)=68.115     E(BOND)=311.226    E(ANGL)=381.600    |
 | E(IMPR)=91.149     E(VDW )=19.129     E(CDIH)=58.866     E(NOE )=21.677     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1665.139        E(kin)=797.610       temperature=994.735    |
 | Etotal =867.529    grad(E)=66.475     E(BOND)=275.158    E(ANGL)=411.685    |
 | E(IMPR)=82.480     E(VDW )=15.468     E(CDIH)=59.859     E(NOE )=22.878     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1683.937        E(kin)=812.678       temperature=1013.527   |
 | Etotal =871.260    grad(E)=65.441     E(BOND)=264.031    E(ANGL)=410.540    |
 | E(IMPR)=82.981     E(VDW )=16.712     E(CDIH)=53.832     E(NOE )=43.163     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1673.462        E(kin)=760.982       temperature=949.055    |
 | Etotal =912.479    grad(E)=67.326     E(BOND)=291.865    E(ANGL)=445.716    |
 | E(IMPR)=82.710     E(VDW )=18.285     E(CDIH)=56.073     E(NOE )=17.830     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1677.297        E(kin)=769.768       temperature=960.012    |
 | Etotal =907.529    grad(E)=68.638     E(BOND)=272.668    E(ANGL)=424.583    |
 | E(IMPR)=103.609    E(VDW )=19.037     E(CDIH)=50.560     E(NOE )=37.072     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1670.184        E(kin)=841.534       temperature=1049.514   |
 | Etotal =828.650    grad(E)=65.487     E(BOND)=242.978    E(ANGL)=404.639    |
 | E(IMPR)=91.483     E(VDW )=18.947     E(CDIH)=51.712     E(NOE )=18.892     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1658.315        E(kin)=783.049       temperature=976.575    |
 | Etotal =875.266    grad(E)=66.326     E(BOND)=300.441    E(ANGL)=422.547    |
 | E(IMPR)=60.447     E(VDW )=18.320     E(CDIH)=60.533     E(NOE )=12.978     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1676.080        E(kin)=817.845       temperature=1019.972   |
 | Etotal =858.234    grad(E)=64.672     E(BOND)=261.626    E(ANGL)=424.518    |
 | E(IMPR)=73.735     E(VDW )=17.872     E(CDIH)=69.222     E(NOE )=11.263     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1687.514        E(kin)=766.105       temperature=955.444    |
 | Etotal =921.409    grad(E)=69.341     E(BOND)=271.994    E(ANGL)=436.852    |
 | E(IMPR)=94.262     E(VDW )=19.259     E(CDIH)=72.397     E(NOE )=26.646     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1686.651        E(kin)=772.030       temperature=962.833    |
 | Etotal =914.621    grad(E)=63.579     E(BOND)=268.052    E(ANGL)=444.258    |
 | E(IMPR)=92.188     E(VDW )=21.217     E(CDIH)=72.940     E(NOE )=15.966     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1679.170        E(kin)=812.878       temperature=1013.777   |
 | Etotal =866.292    grad(E)=67.370     E(BOND)=272.671    E(ANGL)=407.489    |
 | E(IMPR)=83.060     E(VDW )=21.703     E(CDIH)=65.582     E(NOE )=15.787     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1664.428        E(kin)=813.289       temperature=1014.289   |
 | Etotal =851.139    grad(E)=65.342     E(BOND)=231.682    E(ANGL)=436.478    |
 | E(IMPR)=79.320     E(VDW )=19.204     E(CDIH)=71.348     E(NOE )=13.107     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1693.920        E(kin)=847.365       temperature=1056.787   |
 | Etotal =846.555    grad(E)=63.264     E(BOND)=262.623    E(ANGL)=364.005    |
 | E(IMPR)=90.235     E(VDW )=20.024     E(CDIH)=90.969     E(NOE )=18.699     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1672.812        E(kin)=741.467       temperature=924.716    |
 | Etotal =931.345    grad(E)=66.312     E(BOND)=309.378    E(ANGL)=399.255    |
 | E(IMPR)=109.948    E(VDW )=19.867     E(CDIH)=80.135     E(NOE )=12.762     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1702.115        E(kin)=808.364       temperature=1008.146   |
 | Etotal =893.751    grad(E)=67.416     E(BOND)=305.272    E(ANGL)=390.516    |
 | E(IMPR)=81.738     E(VDW )=20.080     E(CDIH)=78.978     E(NOE )=17.167     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1717.133        E(kin)=807.819       temperature=1007.468   |
 | Etotal =909.313    grad(E)=64.869     E(BOND)=297.252    E(ANGL)=374.034    |
 | E(IMPR)=114.878    E(VDW )=20.837     E(CDIH)=89.403     E(NOE )=12.909     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1691.268        E(kin)=804.425       temperature=1003.234   |
 | Etotal =886.843    grad(E)=66.553     E(BOND)=264.980    E(ANGL)=421.063    |
 | E(IMPR)=89.787     E(VDW )=21.231     E(CDIH)=78.792     E(NOE )=10.990     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1676.799        E(kin)=807.631       temperature=1007.233   |
 | Etotal =869.168    grad(E)=66.138     E(BOND)=290.464    E(ANGL)=359.423    |
 | E(IMPR)=101.474    E(VDW )=22.842     E(CDIH)=72.636     E(NOE )=22.329     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1691.954        E(kin)=797.270       temperature=994.311    |
 | Etotal =894.684    grad(E)=66.352     E(BOND)=276.206    E(ANGL)=432.930    |
 | E(IMPR)=82.217     E(VDW )=24.475     E(CDIH)=63.547     E(NOE )=15.309     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1695.478        E(kin)=810.725       temperature=1011.091   |
 | Etotal =884.753    grad(E)=67.895     E(BOND)=275.243    E(ANGL)=404.606    |
 | E(IMPR)=82.412     E(VDW )=23.415     E(CDIH)=78.439     E(NOE )=20.638     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1703.848        E(kin)=803.567       temperature=1002.165   |
 | Etotal =900.281    grad(E)=65.359     E(BOND)=285.388    E(ANGL)=388.370    |
 | E(IMPR)=78.553     E(VDW )=21.858     E(CDIH)=95.674     E(NOE )=30.438     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1694.464        E(kin)=809.876       temperature=1010.033   |
 | Etotal =884.587    grad(E)=65.588     E(BOND)=278.643    E(ANGL)=383.650    |
 | E(IMPR)=96.280     E(VDW )=21.648     E(CDIH)=85.061     E(NOE )=19.306     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1694.399        E(kin)=771.535       temperature=962.216    |
 | Etotal =922.863    grad(E)=69.581     E(BOND)=355.851    E(ANGL)=372.250    |
 | E(IMPR)=80.369     E(VDW )=19.801     E(CDIH)=79.034     E(NOE )=15.558     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1677.592        E(kin)=769.009       temperature=959.065    |
 | Etotal =908.583    grad(E)=70.955     E(BOND)=326.788    E(ANGL)=400.920    |
 | E(IMPR)=68.821     E(VDW )=19.860     E(CDIH)=66.596     E(NOE )=25.599     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1691.175        E(kin)=837.898       temperature=1044.980   |
 | Etotal =853.276    grad(E)=65.003     E(BOND)=279.049    E(ANGL)=386.124    |
 | E(IMPR)=81.176     E(VDW )=21.410     E(CDIH)=56.026     E(NOE )=29.491     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1692.045        E(kin)=760.225       temperature=948.111    |
 | Etotal =931.819    grad(E)=69.194     E(BOND)=278.196    E(ANGL)=462.511    |
 | E(IMPR)=88.284     E(VDW )=21.609     E(CDIH)=57.027     E(NOE )=24.192     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1702.104        E(kin)=847.963       temperature=1057.533   |
 | Etotal =854.140    grad(E)=66.158     E(BOND)=265.577    E(ANGL)=401.703    |
 | E(IMPR)=86.045     E(VDW )=21.492     E(CDIH)=56.682     E(NOE )=22.641     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1714.995        E(kin)=825.248       temperature=1029.204   |
 | Etotal =889.747    grad(E)=71.366     E(BOND)=310.201    E(ANGL)=411.500    |
 | E(IMPR)=54.153     E(VDW )=19.759     E(CDIH)=66.448     E(NOE )=27.686     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1690.603        E(kin)=809.871       temperature=1010.027   |
 | Etotal =880.731    grad(E)=66.257     E(BOND)=272.049    E(ANGL)=409.596    |
 | E(IMPR)=80.640     E(VDW )=19.216     E(CDIH)=80.372     E(NOE )=18.859     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1734.944        E(kin)=820.672       temperature=1023.497   |
 | Etotal =914.272    grad(E)=70.443     E(BOND)=336.133    E(ANGL)=362.348    |
 | E(IMPR)=87.016     E(VDW )=18.949     E(CDIH)=82.217     E(NOE )=27.609     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1688.048        E(kin)=842.729       temperature=1051.004   |
 | Etotal =845.319    grad(E)=61.894     E(BOND)=278.661    E(ANGL)=377.588    |
 | E(IMPR)=74.668     E(VDW )=19.443     E(CDIH)=62.809     E(NOE )=32.152     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1689.048        E(kin)=853.898       temperature=1064.935   |
 | Etotal =835.149    grad(E)=68.695     E(BOND)=283.742    E(ANGL)=383.618    |
 | E(IMPR)=75.950     E(VDW )=21.538     E(CDIH)=58.570     E(NOE )=11.732     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1685.909        E(kin)=828.153       temperature=1032.826   |
 | Etotal =857.757    grad(E)=67.156     E(BOND)=310.600    E(ANGL)=382.610    |
 | E(IMPR)=75.710     E(VDW )=22.330     E(CDIH)=47.831     E(NOE )=18.677     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1653.086        E(kin)=782.886       temperature=976.372    |
 | Etotal =870.200    grad(E)=67.691     E(BOND)=296.511    E(ANGL)=382.574    |
 | E(IMPR)=99.192     E(VDW )=18.682     E(CDIH)=49.532     E(NOE )=23.709     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1679.493        E(kin)=779.238       temperature=971.823    |
 | Etotal =900.254    grad(E)=71.694     E(BOND)=307.194    E(ANGL)=413.383    |
 | E(IMPR)=92.905     E(VDW )=18.124     E(CDIH)=50.185     E(NOE )=18.463     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1678.589        E(kin)=849.140       temperature=1059.000   |
 | Etotal =829.449    grad(E)=64.303     E(BOND)=270.897    E(ANGL)=373.816    |
 | E(IMPR)=71.240     E(VDW )=17.394     E(CDIH)=61.824     E(NOE )=34.279     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1708.392        E(kin)=815.009       temperature=1016.434   |
 | Etotal =893.384    grad(E)=69.806     E(BOND)=284.569    E(ANGL)=414.589    |
 | E(IMPR)=88.537     E(VDW )=16.061     E(CDIH)=60.346     E(NOE )=29.282     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1653.235        E(kin)=782.859       temperature=976.338    |
 | Etotal =870.376    grad(E)=67.643     E(BOND)=286.604    E(ANGL)=385.820    |
 | E(IMPR)=100.395    E(VDW )=16.788     E(CDIH)=64.088     E(NOE )=16.681     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1714.786        E(kin)=795.824       temperature=992.508    |
 | Etotal =918.962    grad(E)=66.842     E(BOND)=287.350    E(ANGL)=448.580    |
 | E(IMPR)=78.546     E(VDW )=18.246     E(CDIH)=67.835     E(NOE )=18.405     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1673.982        E(kin)=783.374       temperature=976.981    |
 | Etotal =890.608    grad(E)=68.626     E(BOND)=293.571    E(ANGL)=418.600    |
 | E(IMPR)=83.595     E(VDW )=16.989     E(CDIH)=58.378     E(NOE )=19.475     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1668.003        E(kin)=775.450       temperature=967.099    |
 | Etotal =892.553    grad(E)=66.613     E(BOND)=280.964    E(ANGL)=426.307    |
 | E(IMPR)=88.143     E(VDW )=18.243     E(CDIH)=57.421     E(NOE )=21.475     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1707.104        E(kin)=817.383       temperature=1019.395   |
 | Etotal =889.721    grad(E)=68.376     E(BOND)=307.727    E(ANGL)=379.471    |
 | E(IMPR)=90.204     E(VDW )=20.249     E(CDIH)=72.418     E(NOE )=19.652     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1676.129        E(kin)=832.510       temperature=1038.260   |
 | Etotal =843.619    grad(E)=66.914     E(BOND)=253.188    E(ANGL)=396.436    |
 | E(IMPR)=82.889     E(VDW )=21.831     E(CDIH)=75.689     E(NOE )=13.586     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1692.458        E(kin)=787.732       temperature=982.416    |
 | Etotal =904.725    grad(E)=68.911     E(BOND)=267.236    E(ANGL)=440.534    |
 | E(IMPR)=81.036     E(VDW )=23.118     E(CDIH)=72.613     E(NOE )=20.189     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1698.146        E(kin)=737.951       temperature=920.332    |
 | Etotal =960.194    grad(E)=72.364     E(BOND)=300.391    E(ANGL)=420.937    |
 | E(IMPR)=125.553    E(VDW )=22.344     E(CDIH)=79.565     E(NOE )=11.404     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1678.697        E(kin)=784.295       temperature=978.130    |
 | Etotal =894.402    grad(E)=69.726     E(BOND)=313.229    E(ANGL)=383.348    |
 | E(IMPR)=80.706     E(VDW )=20.369     E(CDIH)=75.906     E(NOE )=20.843     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1656.550        E(kin)=769.467       temperature=959.637    |
 | Etotal =887.083    grad(E)=67.284     E(BOND)=280.067    E(ANGL)=407.718    |
 | E(IMPR)=94.608     E(VDW )=17.708     E(CDIH)=68.752     E(NOE )=18.230     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1672.979        E(kin)=792.724       temperature=988.641    |
 | Etotal =880.256    grad(E)=67.754     E(BOND)=279.936    E(ANGL)=410.693    |
 | E(IMPR)=89.136     E(VDW )=17.423     E(CDIH)=64.919     E(NOE )=18.149     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1675.609        E(kin)=806.749       temperature=1006.132   |
 | Etotal =868.860    grad(E)=71.264     E(BOND)=304.741    E(ANGL)=354.899    |
 | E(IMPR)=103.695    E(VDW )=17.987     E(CDIH)=59.210     E(NOE )=28.328     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1705.389        E(kin)=772.562       temperature=963.497    |
 | Etotal =932.827    grad(E)=69.924     E(BOND)=316.059    E(ANGL)=394.286    |
 | E(IMPR)=107.269    E(VDW )=19.589     E(CDIH)=60.350     E(NOE )=35.274     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1701.509        E(kin)=824.341       temperature=1028.072   |
 | Etotal =877.168    grad(E)=67.768     E(BOND)=283.953    E(ANGL)=383.283    |
 | E(IMPR)=112.305    E(VDW )=20.427     E(CDIH)=58.157     E(NOE )=19.044     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1677.156        E(kin)=833.711       temperature=1039.759   |
 | Etotal =843.444    grad(E)=65.542     E(BOND)=276.082    E(ANGL)=367.087    |
 | E(IMPR)=99.746     E(VDW )=21.188     E(CDIH)=67.359     E(NOE )=11.984     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1670.737        E(kin)=830.824       temperature=1036.158   |
 | Etotal =839.913    grad(E)=69.251     E(BOND)=286.009    E(ANGL)=366.253    |
 | E(IMPR)=84.394     E(VDW )=20.478     E(CDIH)=63.886     E(NOE )=18.893     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1662.121        E(kin)=813.885       temperature=1015.032   |
 | Etotal =848.236    grad(E)=68.542     E(BOND)=274.496    E(ANGL)=398.434    |
 | E(IMPR)=75.923     E(VDW )=22.113     E(CDIH)=60.948     E(NOE )=16.322     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1689.796        E(kin)=800.738       temperature=998.637    |
 | Etotal =889.057    grad(E)=67.619     E(BOND)=275.231    E(ANGL)=415.071    |
 | E(IMPR)=74.196     E(VDW )=23.888     E(CDIH)=71.433     E(NOE )=29.239     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1715.846        E(kin)=818.587       temperature=1020.896   |
 | Etotal =897.259    grad(E)=68.611     E(BOND)=289.288    E(ANGL)=395.815    |
 | E(IMPR)=74.532     E(VDW )=25.166     E(CDIH)=85.892     E(NOE )=26.567     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1663.841        E(kin)=786.071       temperature=980.345    |
 | Etotal =877.769    grad(E)=67.835     E(BOND)=285.167    E(ANGL)=392.301    |
 | E(IMPR)=82.381     E(VDW )=24.981     E(CDIH)=66.065     E(NOE )=26.875     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1676.242        E(kin)=783.501       temperature=977.139    |
 | Etotal =892.741    grad(E)=70.632     E(BOND)=288.799    E(ANGL)=386.714    |
 | E(IMPR)=107.882    E(VDW )=25.874     E(CDIH)=68.821     E(NOE )=14.652     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1689.229        E(kin)=830.419       temperature=1035.653   |
 | Etotal =858.810    grad(E)=68.498     E(BOND)=266.314    E(ANGL)=413.904    |
 | E(IMPR)=71.975     E(VDW )=25.001     E(CDIH)=63.463     E(NOE )=18.154     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1681.356        E(kin)=806.166       temperature=1005.406   |
 | Etotal =875.190    grad(E)=68.110     E(BOND)=296.379    E(ANGL)=371.261    |
 | E(IMPR)=98.200     E(VDW )=23.450     E(CDIH)=63.043     E(NOE )=22.855     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1698.739        E(kin)=753.733       temperature=940.014    |
 | Etotal =945.007    grad(E)=71.250     E(BOND)=330.736    E(ANGL)=384.527    |
 | E(IMPR)=92.398     E(VDW )=24.520     E(CDIH)=69.044     E(NOE )=43.782     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1705.406        E(kin)=810.957       temperature=1011.381   |
 | Etotal =894.449    grad(E)=67.245     E(BOND)=281.306    E(ANGL)=398.109    |
 | E(IMPR)=104.040    E(VDW )=26.274     E(CDIH)=62.540     E(NOE )=22.179     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1693.659        E(kin)=822.842       temperature=1026.203   |
 | Etotal =870.817    grad(E)=67.742     E(BOND)=276.315    E(ANGL)=403.350    |
 | E(IMPR)=86.589     E(VDW )=29.048     E(CDIH)=57.815     E(NOE )=17.700     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1680.578        E(kin)=778.891       temperature=971.390    |
 | Etotal =901.687    grad(E)=70.723     E(BOND)=309.166    E(ANGL)=395.242    |
 | E(IMPR)=82.233     E(VDW )=30.002     E(CDIH)=66.359     E(NOE )=18.685     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1674.011        E(kin)=833.289       temperature=1039.232   |
 | Etotal =840.721    grad(E)=66.026     E(BOND)=281.723    E(ANGL)=376.909    |
 | E(IMPR)=68.478     E(VDW )=28.746     E(CDIH)=71.594     E(NOE )=13.271     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1674.002        E(kin)=802.408       temperature=1000.718   |
 | Etotal =871.594    grad(E)=66.089     E(BOND)=276.513    E(ANGL)=381.672    |
 | E(IMPR)=81.796     E(VDW )=28.425     E(CDIH)=79.206     E(NOE )=23.983     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1702.829        E(kin)=787.384       temperature=981.982    |
 | Etotal =915.445    grad(E)=68.916     E(BOND)=302.708    E(ANGL)=389.482    |
 | E(IMPR)=85.557     E(VDW )=26.709     E(CDIH)=85.445     E(NOE )=25.545     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1694.497        E(kin)=771.740       temperature=962.472    |
 | Etotal =922.757    grad(E)=68.626     E(BOND)=285.075    E(ANGL)=415.307    |
 | E(IMPR)=98.792     E(VDW )=22.765     E(CDIH)=75.020     E(NOE )=25.798     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1674.681        E(kin)=812.914       temperature=1013.821   |
 | Etotal =861.768    grad(E)=68.086     E(BOND)=278.727    E(ANGL)=409.111    |
 | E(IMPR)=59.187     E(VDW )=21.672     E(CDIH)=82.628     E(NOE )=10.442     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1654.662        E(kin)=818.347       temperature=1020.598   |
 | Etotal =836.315    grad(E)=70.686     E(BOND)=298.051    E(ANGL)=367.491    |
 | E(IMPR)=61.362     E(VDW )=18.512     E(CDIH)=75.208     E(NOE )=15.690     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1693.880        E(kin)=792.959       temperature=988.935    |
 | Etotal =900.921    grad(E)=67.486     E(BOND)=289.479    E(ANGL)=392.341    |
 | E(IMPR)=98.748     E(VDW )=17.277     E(CDIH)=76.309     E(NOE )=26.766     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1683.764        E(kin)=829.308       temperature=1034.268   |
 | Etotal =854.456    grad(E)=67.582     E(BOND)=272.267    E(ANGL)=378.341    |
 | E(IMPR)=96.427     E(VDW )=16.622     E(CDIH)=72.598     E(NOE )=18.201     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1688.291        E(kin)=788.405       temperature=983.255    |
 | Etotal =899.886    grad(E)=73.044     E(BOND)=307.077    E(ANGL)=405.340    |
 | E(IMPR)=77.342     E(VDW )=16.583     E(CDIH)=74.975     E(NOE )=18.568     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1683.043        E(kin)=805.679       temperature=1004.798   |
 | Etotal =877.363    grad(E)=68.668     E(BOND)=288.306    E(ANGL)=390.611    |
 | E(IMPR)=84.165     E(VDW )=16.889     E(CDIH)=69.205     E(NOE )=28.187     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1690.219        E(kin)=795.457       temperature=992.050    |
 | Etotal =894.762    grad(E)=71.800     E(BOND)=327.203    E(ANGL)=364.698    |
 | E(IMPR)=82.728     E(VDW )=17.810     E(CDIH)=73.505     E(NOE )=28.819     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1656.572        E(kin)=847.347       temperature=1056.765   |
 | Etotal =809.225    grad(E)=64.329     E(BOND)=280.690    E(ANGL)=325.089    |
 | E(IMPR)=88.439     E(VDW )=17.542     E(CDIH)=86.671     E(NOE )=10.794     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1668.782        E(kin)=821.888       temperature=1025.013   |
 | Etotal =846.894    grad(E)=67.387     E(BOND)=283.692    E(ANGL)=359.750    |
 | E(IMPR)=86.224     E(VDW )=16.513     E(CDIH)=89.797     E(NOE )=10.917     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1678.798        E(kin)=814.749       temperature=1016.110   |
 | Etotal =864.049    grad(E)=70.581     E(BOND)=264.738    E(ANGL)=413.366    |
 | E(IMPR)=85.867     E(VDW )=15.286     E(CDIH)=69.824     E(NOE )=14.969     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1668.496        E(kin)=763.198       temperature=951.818    |
 | Etotal =905.298    grad(E)=70.671     E(BOND)=328.798    E(ANGL)=386.169    |
 | E(IMPR)=81.815     E(VDW )=15.611     E(CDIH)=74.654     E(NOE )=18.252     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1671.642        E(kin)=843.165       temperature=1051.549   |
 | Etotal =828.478    grad(E)=68.309     E(BOND)=276.501    E(ANGL)=364.835    |
 | E(IMPR)=78.754     E(VDW )=16.264     E(CDIH)=78.832     E(NOE )=13.292     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1671.162        E(kin)=812.428       temperature=1013.216   |
 | Etotal =858.733    grad(E)=69.016     E(BOND)=287.075    E(ANGL)=369.840    |
 | E(IMPR)=91.030     E(VDW )=17.347     E(CDIH)=77.324     E(NOE )=16.117     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1675.633        E(kin)=838.372       temperature=1045.572   |
 | Etotal =837.261    grad(E)=66.989     E(BOND)=272.302    E(ANGL)=389.174    |
 | E(IMPR)=71.605     E(VDW )=17.290     E(CDIH)=77.486     E(NOE )=9.403      |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1677.525        E(kin)=833.017       temperature=1038.892   |
 | Etotal =844.508    grad(E)=65.167     E(BOND)=230.297    E(ANGL)=409.143    |
 | E(IMPR)=101.275    E(VDW )=17.413     E(CDIH)=64.797     E(NOE )=21.583     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1673.255        E(kin)=863.226       temperature=1076.568   |
 | Etotal =810.029    grad(E)=64.210     E(BOND)=258.591    E(ANGL)=382.155    |
 | E(IMPR)=65.311     E(VDW )=17.909     E(CDIH)=71.558     E(NOE )=14.505     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1670.283        E(kin)=820.514       temperature=1023.299   |
 | Etotal =849.769    grad(E)=70.177     E(BOND)=282.202    E(ANGL)=376.785    |
 | E(IMPR)=71.776     E(VDW )=19.109     E(CDIH)=86.086     E(NOE )=13.811     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1688.021        E(kin)=793.506       temperature=989.617    |
 | Etotal =894.515    grad(E)=69.339     E(BOND)=297.092    E(ANGL)=375.980    |
 | E(IMPR)=102.893    E(VDW )=20.202     E(CDIH)=82.668     E(NOE )=15.680     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1704.092        E(kin)=786.596       temperature=980.999    |
 | Etotal =917.496    grad(E)=74.252     E(BOND)=319.045    E(ANGL)=394.887    |
 | E(IMPR)=91.851     E(VDW )=19.583     E(CDIH)=74.531     E(NOE )=17.599     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1705.859        E(kin)=750.982       temperature=936.583    |
 | Etotal =954.877    grad(E)=71.767     E(BOND)=345.410    E(ANGL)=409.491    |
 | E(IMPR)=79.389     E(VDW )=20.202     E(CDIH)=77.469     E(NOE )=22.917     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1712.377        E(kin)=774.068       temperature=965.375    |
 | Etotal =938.308    grad(E)=72.163     E(BOND)=298.865    E(ANGL)=430.363    |
 | E(IMPR)=90.483     E(VDW )=19.699     E(CDIH)=72.777     E(NOE )=26.121     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1681.723        E(kin)=733.310       temperature=914.544    |
 | Etotal =948.413    grad(E)=72.593     E(BOND)=287.631    E(ANGL)=451.858    |
 | E(IMPR)=93.725     E(VDW )=18.425     E(CDIH)=63.949     E(NOE )=32.825     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1700.791        E(kin)=797.023       temperature=994.003    |
 | Etotal =903.768    grad(E)=68.794     E(BOND)=269.705    E(ANGL)=425.480    |
 | E(IMPR)=89.248     E(VDW )=19.895     E(CDIH)=78.614     E(NOE )=20.825     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1701.663        E(kin)=822.552       temperature=1025.841   |
 | Etotal =879.112    grad(E)=68.977     E(BOND)=293.577    E(ANGL)=388.428    |
 | E(IMPR)=77.170     E(VDW )=18.241     E(CDIH)=76.816     E(NOE )=24.881     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1701.219        E(kin)=792.797       temperature=988.733    |
 | Etotal =908.422    grad(E)=69.616     E(BOND)=295.070    E(ANGL)=386.512    |
 | E(IMPR)=93.596     E(VDW )=17.307     E(CDIH)=80.324     E(NOE )=35.612     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1681.149        E(kin)=795.265       temperature=991.810    |
 | Etotal =885.885    grad(E)=70.333     E(BOND)=298.472    E(ANGL)=400.037    |
 | E(IMPR)=73.346     E(VDW )=15.777     E(CDIH)=68.460     E(NOE )=29.793     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1665.137        E(kin)=820.005       temperature=1022.665   |
 | Etotal =845.131    grad(E)=64.553     E(BOND)=242.317    E(ANGL)=428.528    |
 | E(IMPR)=78.480     E(VDW )=17.080     E(CDIH)=67.278     E(NOE )=11.449     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1710.333        E(kin)=800.862       temperature=998.791    |
 | Etotal =909.471    grad(E)=68.783     E(BOND)=288.037    E(ANGL)=422.336    |
 | E(IMPR)=84.499     E(VDW )=17.001     E(CDIH)=78.865     E(NOE )=18.734     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1668.226        E(kin)=816.750       temperature=1018.605   |
 | Etotal =851.476    grad(E)=66.231     E(BOND)=275.452    E(ANGL)=376.456    |
 | E(IMPR)=87.795     E(VDW )=15.970     E(CDIH)=69.682     E(NOE )=26.120     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1673.045        E(kin)=843.598       temperature=1052.089   |
 | Etotal =829.446    grad(E)=63.890     E(BOND)=274.319    E(ANGL)=365.863    |
 | E(IMPR)=86.028     E(VDW )=14.027     E(CDIH)=65.250     E(NOE )=23.959     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1673.706        E(kin)=814.058       temperature=1015.248   |
 | Etotal =859.648    grad(E)=69.712     E(BOND)=277.955    E(ANGL)=392.474    |
 | E(IMPR)=86.514     E(VDW )=14.088     E(CDIH)=69.721     E(NOE )=18.897     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1683.402        E(kin)=800.836       temperature=998.758    |
 | Etotal =882.566    grad(E)=65.862     E(BOND)=260.565    E(ANGL)=427.199    |
 | E(IMPR)=81.931     E(VDW )=13.192     E(CDIH)=76.980     E(NOE )=22.699     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1652.584        E(kin)=826.781       temperature=1031.115   |
 | Etotal =825.803    grad(E)=67.306     E(BOND)=236.559    E(ANGL)=401.116    |
 | E(IMPR)=83.767     E(VDW )=14.585     E(CDIH)=75.184     E(NOE )=14.592     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1689.786        E(kin)=775.304       temperature=966.916    |
 | Etotal =914.482    grad(E)=72.358     E(BOND)=333.372    E(ANGL)=371.271    |
 | E(IMPR)=94.181     E(VDW )=17.079     E(CDIH)=80.480     E(NOE )=18.101     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1703.243        E(kin)=806.003       temperature=1005.203   |
 | Etotal =897.239    grad(E)=66.644     E(BOND)=296.649    E(ANGL)=397.638    |
 | E(IMPR)=82.920     E(VDW )=16.590     E(CDIH)=91.682     E(NOE )=11.760     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1696.253        E(kin)=796.728       temperature=993.635    |
 | Etotal =899.524    grad(E)=71.025     E(BOND)=310.120    E(ANGL)=386.670    |
 | E(IMPR)=94.447     E(VDW )=17.389     E(CDIH)=77.066     E(NOE )=13.832     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1700.902        E(kin)=809.786       temperature=1009.920   |
 | Etotal =891.116    grad(E)=66.650     E(BOND)=292.874    E(ANGL)=399.354    |
 | E(IMPR)=96.281     E(VDW )=17.152     E(CDIH)=73.450     E(NOE )=12.006     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1671.000        E(kin)=814.032       temperature=1015.216   |
 | Etotal =856.968    grad(E)=66.220     E(BOND)=260.993    E(ANGL)=397.349    |
 | E(IMPR)=95.688     E(VDW )=14.972     E(CDIH)=68.046     E(NOE )=19.919     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1689.452        E(kin)=778.290       temperature=970.641    |
 | Etotal =911.162    grad(E)=71.586     E(BOND)=349.645    E(ANGL)=358.849    |
 | E(IMPR)=96.813     E(VDW )=15.006     E(CDIH)=68.466     E(NOE )=22.383     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1661.797        E(kin)=755.973       temperature=942.807    |
 | Etotal =905.824    grad(E)=67.531     E(BOND)=301.742    E(ANGL)=407.129    |
 | E(IMPR)=104.863    E(VDW )=15.820     E(CDIH)=64.492     E(NOE )=11.778     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1664.332        E(kin)=791.906       temperature=987.621    |
 | Etotal =872.426    grad(E)=69.303     E(BOND)=292.023    E(ANGL)=391.184    |
 | E(IMPR)=85.373     E(VDW )=17.604     E(CDIH)=65.686     E(NOE )=20.555     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1675.919        E(kin)=797.223       temperature=994.253    |
 | Etotal =878.695    grad(E)=70.210     E(BOND)=277.414    E(ANGL)=427.350    |
 | E(IMPR)=66.060     E(VDW )=18.870     E(CDIH)=71.910     E(NOE )=17.092     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1689.754        E(kin)=838.256       temperature=1045.427   |
 | Etotal =851.498    grad(E)=67.963     E(BOND)=288.217    E(ANGL)=364.666    |
 | E(IMPR)=95.438     E(VDW )=21.594     E(CDIH)=69.539     E(NOE )=12.043     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1664.974        E(kin)=838.354       temperature=1045.549   |
 | Etotal =826.620    grad(E)=66.387     E(BOND)=285.620    E(ANGL)=362.490    |
 | E(IMPR)=72.336     E(VDW )=20.349     E(CDIH)=68.681     E(NOE )=17.145     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1690.664        E(kin)=850.948       temperature=1061.255   |
 | Etotal =839.716    grad(E)=68.337     E(BOND)=269.488    E(ANGL)=396.006    |
 | E(IMPR)=65.940     E(VDW )=21.478     E(CDIH)=64.499     E(NOE )=22.305     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1687.818        E(kin)=816.376       temperature=1018.139   |
 | Etotal =871.442    grad(E)=65.975     E(BOND)=289.864    E(ANGL)=383.077    |
 | E(IMPR)=92.869     E(VDW )=21.007     E(CDIH)=72.928     E(NOE )=11.696     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1684.014        E(kin)=839.621       temperature=1047.129   |
 | Etotal =844.393    grad(E)=69.091     E(BOND)=258.654    E(ANGL)=395.357    |
 | E(IMPR)=73.922     E(VDW )=20.595     E(CDIH)=75.554     E(NOE )=20.310     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1655.543        E(kin)=821.597       temperature=1024.650   |
 | Etotal =833.946    grad(E)=64.871     E(BOND)=270.098    E(ANGL)=388.197    |
 | E(IMPR)=74.604     E(VDW )=21.086     E(CDIH)=65.785     E(NOE )=14.176     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1688.587        E(kin)=808.604       temperature=1008.446   |
 | Etotal =879.983    grad(E)=68.744     E(BOND)=270.615    E(ANGL)=391.411    |
 | E(IMPR)=107.790    E(VDW )=20.737     E(CDIH)=67.579     E(NOE )=21.852     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1667.594        E(kin)=813.410       temperature=1014.440   |
 | Etotal =854.184    grad(E)=68.560     E(BOND)=274.289    E(ANGL)=393.051    |
 | E(IMPR)=89.025     E(VDW )=20.163     E(CDIH)=65.104     E(NOE )=12.550     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1664.332        E(kin)=820.938       temperature=1023.828   |
 | Etotal =843.394    grad(E)=68.287     E(BOND)=290.696    E(ANGL)=375.884    |
 | E(IMPR)=75.174     E(VDW )=16.114     E(CDIH)=61.611     E(NOE )=23.916     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1664.777        E(kin)=786.505       temperature=980.886    |
 | Etotal =878.272    grad(E)=70.384     E(BOND)=289.049    E(ANGL)=397.133    |
 | E(IMPR)=93.618     E(VDW )=15.784     E(CDIH)=58.004     E(NOE )=24.684     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1642.197        E(kin)=813.667       temperature=1014.761   |
 | Etotal =828.530    grad(E)=65.096     E(BOND)=289.422    E(ANGL)=366.879    |
 | E(IMPR)=79.223     E(VDW )=16.770     E(CDIH)=62.632     E(NOE )=13.604     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1646.573        E(kin)=771.216       temperature=961.818    |
 | Etotal =875.357    grad(E)=69.657     E(BOND)=277.796    E(ANGL)=399.294    |
 | E(IMPR)=92.353     E(VDW )=16.990     E(CDIH)=67.114     E(NOE )=21.810     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1661.286        E(kin)=808.062       temperature=1007.771   |
 | Etotal =853.224    grad(E)=69.079     E(BOND)=298.836    E(ANGL)=363.753    |
 | E(IMPR)=82.510     E(VDW )=17.728     E(CDIH)=62.801     E(NOE )=27.596     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1635.215        E(kin)=785.049       temperature=979.070    |
 | Etotal =850.166    grad(E)=69.409     E(BOND)=310.485    E(ANGL)=363.437    |
 | E(IMPR)=76.430     E(VDW )=16.367     E(CDIH)=56.040     E(NOE )=27.407     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1650.193        E(kin)=832.522       temperature=1038.275   |
 | Etotal =817.671    grad(E)=66.481     E(BOND)=274.040    E(ANGL)=355.148    |
 | E(IMPR)=90.116     E(VDW )=14.543     E(CDIH)=59.529     E(NOE )=24.296     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3068.355        E(kin)=803.536       temperature=1002.125   |
 | Etotal =2264.819   grad(E)=166.572    E(BOND)=284.417    E(ANGL)=912.025    |
 | E(IMPR)=974.728    E(VDW )=14.284     E(CDIH)=56.594     E(NOE )=22.772     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1857.453        E(kin)=894.156       temperature=1115.142   |
 | Etotal =963.297    grad(E)=99.118     E(BOND)=327.582    E(ANGL)=378.603    |
 | E(IMPR)=154.509    E(VDW )=14.935     E(CDIH)=63.864     E(NOE )=23.803     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1806.625        E(kin)=835.376       temperature=1041.835   |
 | Etotal =971.249    grad(E)=105.108    E(BOND)=243.929    E(ANGL)=430.930    |
 | E(IMPR)=193.537    E(VDW )=15.328     E(CDIH)=70.797     E(NOE )=16.727     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1780.273        E(kin)=754.631       temperature=941.134    |
 | Etotal =1025.642   grad(E)=107.217    E(BOND)=300.210    E(ANGL)=436.366    |
 | E(IMPR)=178.676    E(VDW )=14.113     E(CDIH)=76.742     E(NOE )=19.535     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1820.108        E(kin)=797.144       temperature=994.154    |
 | Etotal =1022.964   grad(E)=108.867    E(BOND)=288.050    E(ANGL)=410.706    |
 | E(IMPR)=193.522    E(VDW )=13.435     E(CDIH)=80.266     E(NOE )=36.984     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1810.034        E(kin)=841.060       temperature=1048.924   |
 | Etotal =968.974    grad(E)=109.179    E(BOND)=304.907    E(ANGL)=390.164    |
 | E(IMPR)=163.745    E(VDW )=14.401     E(CDIH)=72.941     E(NOE )=22.816     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1768.109        E(kin)=794.012       temperature=990.248    |
 | Etotal =974.096    grad(E)=105.065    E(BOND)=317.212    E(ANGL)=418.853    |
 | E(IMPR)=134.382    E(VDW )=13.636     E(CDIH)=71.977     E(NOE )=18.035     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1782.020        E(kin)=774.538       temperature=965.960    |
 | Etotal =1007.482   grad(E)=106.657    E(BOND)=294.909    E(ANGL)=443.273    |
 | E(IMPR)=152.719    E(VDW )=14.694     E(CDIH)=77.549     E(NOE )=24.339     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1780.451        E(kin)=839.492       temperature=1046.968   |
 | Etotal =940.959    grad(E)=98.407     E(BOND)=284.405    E(ANGL)=407.647    |
 | E(IMPR)=126.242    E(VDW )=15.311     E(CDIH)=82.914     E(NOE )=24.440     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1792.924        E(kin)=801.918       temperature=1000.108   |
 | Etotal =991.006    grad(E)=100.748    E(BOND)=312.135    E(ANGL)=406.116    |
 | E(IMPR)=150.331    E(VDW )=15.045     E(CDIH)=86.818     E(NOE )=20.561     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1801.623        E(kin)=768.558       temperature=958.503    |
 | Etotal =1033.065   grad(E)=108.620    E(BOND)=314.884    E(ANGL)=412.979    |
 | E(IMPR)=176.779    E(VDW )=16.086     E(CDIH)=88.779     E(NOE )=23.559     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1818.634        E(kin)=825.690       temperature=1029.755   |
 | Etotal =992.944    grad(E)=104.990    E(BOND)=288.104    E(ANGL)=445.637    |
 | E(IMPR)=142.682    E(VDW )=18.132     E(CDIH)=85.585     E(NOE )=12.804     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1777.057        E(kin)=787.864       temperature=982.580    |
 | Etotal =989.193    grad(E)=100.724    E(BOND)=294.065    E(ANGL)=441.682    |
 | E(IMPR)=125.906    E(VDW )=18.192     E(CDIH)=88.953     E(NOE )=20.394     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1796.731        E(kin)=779.378       temperature=971.997    |
 | Etotal =1017.353   grad(E)=106.476    E(BOND)=290.220    E(ANGL)=468.963    |
 | E(IMPR)=148.464    E(VDW )=19.184     E(CDIH)=75.776     E(NOE )=14.747     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1815.191        E(kin)=841.771       temperature=1049.810   |
 | Etotal =973.420    grad(E)=104.462    E(BOND)=303.601    E(ANGL)=391.554    |
 | E(IMPR)=168.046    E(VDW )=19.163     E(CDIH)=75.122     E(NOE )=15.935     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1787.145        E(kin)=810.121       temperature=1010.338   |
 | Etotal =977.024    grad(E)=100.540    E(BOND)=327.391    E(ANGL)=391.440    |
 | E(IMPR)=143.336    E(VDW )=17.499     E(CDIH)=73.285     E(NOE )=24.073     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1782.329        E(kin)=792.161       temperature=987.939    |
 | Etotal =990.168    grad(E)=99.758     E(BOND)=331.012    E(ANGL)=382.226    |
 | E(IMPR)=148.189    E(VDW )=18.588     E(CDIH)=80.959     E(NOE )=29.195     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1777.877        E(kin)=809.145       temperature=1009.121   |
 | Etotal =968.732    grad(E)=101.785    E(BOND)=278.555    E(ANGL)=425.937    |
 | E(IMPR)=157.500    E(VDW )=18.682     E(CDIH)=68.014     E(NOE )=20.045     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1791.237        E(kin)=785.406       temperature=979.514    |
 | Etotal =1005.831   grad(E)=104.274    E(BOND)=282.121    E(ANGL)=463.808    |
 | E(IMPR)=140.191    E(VDW )=16.111     E(CDIH)=77.293     E(NOE )=26.308     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1776.267        E(kin)=789.819       temperature=985.019    |
 | Etotal =986.448    grad(E)=99.905     E(BOND)=266.706    E(ANGL)=451.636    |
 | E(IMPR)=148.299    E(VDW )=15.843     E(CDIH)=79.578     E(NOE )=24.386     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1770.768        E(kin)=807.918       temperature=1007.591   |
 | Etotal =962.850    grad(E)=98.729     E(BOND)=298.418    E(ANGL)=411.487    |
 | E(IMPR)=148.849    E(VDW )=15.995     E(CDIH)=73.993     E(NOE )=14.108     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1789.009        E(kin)=838.253       temperature=1045.422   |
 | Etotal =950.756    grad(E)=97.934     E(BOND)=267.545    E(ANGL)=428.755    |
 | E(IMPR)=143.307    E(VDW )=16.458     E(CDIH)=66.119     E(NOE )=28.571     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1784.217        E(kin)=830.911       temperature=1036.266   |
 | Etotal =953.306    grad(E)=98.944     E(BOND)=298.315    E(ANGL)=417.915    |
 | E(IMPR)=128.650    E(VDW )=17.059     E(CDIH)=68.712     E(NOE )=22.656     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1802.632        E(kin)=753.426       temperature=939.632    |
 | Etotal =1049.206   grad(E)=106.552    E(BOND)=282.148    E(ANGL)=484.376    |
 | E(IMPR)=174.187    E(VDW )=16.762     E(CDIH)=59.667     E(NOE )=32.065     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1818.070        E(kin)=822.643       temperature=1025.955   |
 | Etotal =995.427    grad(E)=105.392    E(BOND)=272.056    E(ANGL)=443.815    |
 | E(IMPR)=161.743    E(VDW )=17.733     E(CDIH)=65.289     E(NOE )=34.791     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1811.687        E(kin)=816.647       temperature=1018.477   |
 | Etotal =995.040    grad(E)=107.266    E(BOND)=319.674    E(ANGL)=427.001    |
 | E(IMPR)=123.261    E(VDW )=17.733     E(CDIH)=85.175     E(NOE )=22.197     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1821.999        E(kin)=844.193       temperature=1052.831   |
 | Etotal =977.806    grad(E)=102.764    E(BOND)=276.224    E(ANGL)=448.612    |
 | E(IMPR)=124.878    E(VDW )=17.817     E(CDIH)=81.429     E(NOE )=28.846     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1806.958        E(kin)=797.139       temperature=994.148    |
 | Etotal =1009.819   grad(E)=106.409    E(BOND)=301.257    E(ANGL)=454.557    |
 | E(IMPR)=135.049    E(VDW )=20.990     E(CDIH)=71.276     E(NOE )=26.690     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1790.582        E(kin)=815.895       temperature=1017.540   |
 | Etotal =974.686    grad(E)=102.873    E(BOND)=290.325    E(ANGL)=456.388    |
 | E(IMPR)=118.277    E(VDW )=20.502     E(CDIH)=68.605     E(NOE )=20.589     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1790.671        E(kin)=804.180       temperature=1002.929   |
 | Etotal =986.492    grad(E)=104.099    E(BOND)=285.946    E(ANGL)=433.971    |
 | E(IMPR)=146.239    E(VDW )=20.044     E(CDIH)=71.782     E(NOE )=28.510     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1797.013        E(kin)=795.605       temperature=992.235    |
 | Etotal =1001.408   grad(E)=106.882    E(BOND)=350.965    E(ANGL)=414.865    |
 | E(IMPR)=116.930    E(VDW )=20.078     E(CDIH)=75.844     E(NOE )=22.725     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1794.176        E(kin)=750.787       temperature=936.340    |
 | Etotal =1043.389   grad(E)=102.198    E(BOND)=368.216    E(ANGL)=437.815    |
 | E(IMPR)=120.025    E(VDW )=21.435     E(CDIH)=73.719     E(NOE )=22.179     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1789.381        E(kin)=834.900       temperature=1041.241   |
 | Etotal =954.480    grad(E)=100.337    E(BOND)=316.020    E(ANGL)=396.246    |
 | E(IMPR)=118.434    E(VDW )=20.498     E(CDIH)=73.378     E(NOE )=29.905     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1797.894        E(kin)=809.728       temperature=1009.848   |
 | Etotal =988.167    grad(E)=104.866    E(BOND)=311.699    E(ANGL)=448.933    |
 | E(IMPR)=102.186    E(VDW )=19.843     E(CDIH)=71.738     E(NOE )=33.768     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1786.218        E(kin)=817.291       temperature=1019.280   |
 | Etotal =968.927    grad(E)=103.883    E(BOND)=299.256    E(ANGL)=438.301    |
 | E(IMPR)=122.300    E(VDW )=21.124     E(CDIH)=70.855     E(NOE )=17.091     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1778.830        E(kin)=819.798       temperature=1022.407   |
 | Etotal =959.032    grad(E)=99.122     E(BOND)=305.084    E(ANGL)=426.111    |
 | E(IMPR)=105.034    E(VDW )=20.456     E(CDIH)=75.910     E(NOE )=26.437     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1784.574        E(kin)=780.819       temperature=973.794    |
 | Etotal =1003.756   grad(E)=100.023    E(BOND)=348.201    E(ANGL)=409.015    |
 | E(IMPR)=128.565    E(VDW )=20.867     E(CDIH)=69.709     E(NOE )=27.398     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1778.594        E(kin)=845.313       temperature=1054.228   |
 | Etotal =933.281    grad(E)=94.891     E(BOND)=272.398    E(ANGL)=445.998    |
 | E(IMPR)=100.959    E(VDW )=20.531     E(CDIH)=72.572     E(NOE )=20.823     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1781.974        E(kin)=759.147       temperature=946.766    |
 | Etotal =1022.827   grad(E)=102.632    E(BOND)=299.145    E(ANGL)=492.669    |
 | E(IMPR)=111.106    E(VDW )=19.809     E(CDIH)=75.563     E(NOE )=24.535     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1789.664        E(kin)=820.746       temperature=1023.589   |
 | Etotal =968.918    grad(E)=100.632    E(BOND)=309.224    E(ANGL)=420.343    |
 | E(IMPR)=123.467    E(VDW )=18.058     E(CDIH)=66.918     E(NOE )=30.908     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1789.512        E(kin)=845.892       temperature=1054.950   |
 | Etotal =943.620    grad(E)=96.831     E(BOND)=260.083    E(ANGL)=465.217    |
 | E(IMPR)=107.293    E(VDW )=17.179     E(CDIH)=73.418     E(NOE )=20.430     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1763.381        E(kin)=833.831       temperature=1039.908   |
 | Etotal =929.551    grad(E)=98.492     E(BOND)=286.208    E(ANGL)=413.615    |
 | E(IMPR)=115.519    E(VDW )=18.401     E(CDIH)=80.095     E(NOE )=15.713     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1793.329        E(kin)=775.046       temperature=966.594    |
 | Etotal =1018.283   grad(E)=101.716    E(BOND)=320.895    E(ANGL)=449.791    |
 | E(IMPR)=127.643    E(VDW )=19.057     E(CDIH)=78.796     E(NOE )=22.101     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1787.261        E(kin)=833.336       temperature=1039.291   |
 | Etotal =953.925    grad(E)=98.273     E(BOND)=312.717    E(ANGL)=405.743    |
 | E(IMPR)=131.563    E(VDW )=17.337     E(CDIH)=75.561     E(NOE )=11.004     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1784.386        E(kin)=766.153       temperature=955.503    |
 | Etotal =1018.233   grad(E)=102.439    E(BOND)=305.694    E(ANGL)=488.129    |
 | E(IMPR)=111.572    E(VDW )=17.013     E(CDIH)=72.753     E(NOE )=23.073     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1779.906        E(kin)=741.842       temperature=925.184    |
 | Etotal =1038.064   grad(E)=104.894    E(BOND)=335.272    E(ANGL)=478.506    |
 | E(IMPR)=116.177    E(VDW )=17.363     E(CDIH)=73.298     E(NOE )=17.448     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1783.739        E(kin)=762.135       temperature=950.492    |
 | Etotal =1021.604   grad(E)=100.680    E(BOND)=329.618    E(ANGL)=456.821    |
 | E(IMPR)=113.575    E(VDW )=17.377     E(CDIH)=78.446     E(NOE )=25.768     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1790.769        E(kin)=817.240       temperature=1019.217   |
 | Etotal =973.529    grad(E)=97.522     E(BOND)=321.551    E(ANGL)=430.813    |
 | E(IMPR)=98.850     E(VDW )=17.697     E(CDIH)=78.238     E(NOE )=26.379     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1790.843        E(kin)=755.693       temperature=942.458    |
 | Etotal =1035.150   grad(E)=104.321    E(BOND)=333.107    E(ANGL)=452.188    |
 | E(IMPR)=119.837    E(VDW )=19.819     E(CDIH)=73.193     E(NOE )=37.007     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1789.908        E(kin)=764.880       temperature=953.916    |
 | Etotal =1025.028   grad(E)=101.625    E(BOND)=306.441    E(ANGL)=464.983    |
 | E(IMPR)=127.903    E(VDW )=22.236     E(CDIH)=80.115     E(NOE )=23.350     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1792.072        E(kin)=826.984       temperature=1031.368   |
 | Etotal =965.088    grad(E)=101.976    E(BOND)=262.815    E(ANGL)=435.804    |
 | E(IMPR)=144.530    E(VDW )=22.146     E(CDIH)=71.664     E(NOE )=28.129     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1779.089        E(kin)=808.758       temperature=1008.638   |
 | Etotal =970.331    grad(E)=98.685     E(BOND)=285.507    E(ANGL)=438.938    |
 | E(IMPR)=125.664    E(VDW )=22.907     E(CDIH)=70.439     E(NOE )=26.876     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1753.259        E(kin)=829.247       temperature=1034.191   |
 | Etotal =924.012    grad(E)=96.917     E(BOND)=255.785    E(ANGL)=428.721    |
 | E(IMPR)=118.518    E(VDW )=23.945     E(CDIH)=79.207     E(NOE )=17.836     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1791.534        E(kin)=756.627       temperature=943.624    |
 | Etotal =1034.907   grad(E)=108.525    E(BOND)=311.440    E(ANGL)=471.471    |
 | E(IMPR)=133.112    E(VDW )=23.335     E(CDIH)=76.189     E(NOE )=19.360     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1773.005        E(kin)=788.864       temperature=983.827    |
 | Etotal =984.141    grad(E)=100.247    E(BOND)=296.553    E(ANGL)=448.786    |
 | E(IMPR)=119.370    E(VDW )=23.381     E(CDIH)=69.432     E(NOE )=26.618     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1784.863        E(kin)=814.774       temperature=1016.141   |
 | Etotal =970.089    grad(E)=98.934     E(BOND)=291.229    E(ANGL)=436.184    |
 | E(IMPR)=122.447    E(VDW )=23.534     E(CDIH)=66.725     E(NOE )=29.970     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1775.774        E(kin)=834.973       temperature=1041.333   |
 | Etotal =940.801    grad(E)=96.528     E(BOND)=291.537    E(ANGL)=416.567    |
 | E(IMPR)=114.750    E(VDW )=22.185     E(CDIH)=69.806     E(NOE )=25.956     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1756.192        E(kin)=796.979       temperature=993.948    |
 | Etotal =959.213    grad(E)=99.661     E(BOND)=310.254    E(ANGL)=453.908    |
 | E(IMPR)=90.609     E(VDW )=20.187     E(CDIH)=70.095     E(NOE )=14.161     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1753.472        E(kin)=776.033       temperature=967.826    |
 | Etotal =977.438    grad(E)=97.001     E(BOND)=283.659    E(ANGL)=469.505    |
 | E(IMPR)=116.322    E(VDW )=21.512     E(CDIH)=62.980     E(NOE )=23.460     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1807.641        E(kin)=847.903       temperature=1057.458   |
 | Etotal =959.738    grad(E)=100.199    E(BOND)=318.214    E(ANGL)=415.833    |
 | E(IMPR)=107.851    E(VDW )=21.916     E(CDIH)=70.173     E(NOE )=25.750     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1795.366        E(kin)=786.347       temperature=980.688    |
 | Etotal =1009.019   grad(E)=103.972    E(BOND)=293.255    E(ANGL)=452.755    |
 | E(IMPR)=138.511    E(VDW )=23.539     E(CDIH)=76.960     E(NOE )=23.999     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1789.753        E(kin)=800.781       temperature=998.690    |
 | Etotal =988.972    grad(E)=102.890    E(BOND)=305.373    E(ANGL)=442.426    |
 | E(IMPR)=126.507    E(VDW )=22.548     E(CDIH)=64.969     E(NOE )=27.149     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1789.023        E(kin)=822.168       temperature=1025.362   |
 | Etotal =966.855    grad(E)=99.386     E(BOND)=362.624    E(ANGL)=399.166    |
 | E(IMPR)=102.355    E(VDW )=22.208     E(CDIH)=64.079     E(NOE )=16.423     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1775.944        E(kin)=774.700       temperature=966.163    |
 | Etotal =1001.243   grad(E)=97.356     E(BOND)=325.432    E(ANGL)=438.574    |
 | E(IMPR)=127.285    E(VDW )=23.007     E(CDIH)=58.317     E(NOE )=28.628     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1756.591        E(kin)=833.254       temperature=1039.189   |
 | Etotal =923.336    grad(E)=91.639     E(BOND)=290.006    E(ANGL)=410.715    |
 | E(IMPR)=104.971    E(VDW )=25.621     E(CDIH)=61.250     E(NOE )=30.774     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1769.581        E(kin)=825.111       temperature=1029.033   |
 | Etotal =944.470    grad(E)=99.031     E(BOND)=304.209    E(ANGL)=398.720    |
 | E(IMPR)=127.293    E(VDW )=26.596     E(CDIH)=53.871     E(NOE )=33.781     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1764.187        E(kin)=816.482       temperature=1018.271   |
 | Etotal =947.705    grad(E)=101.768    E(BOND)=307.237    E(ANGL)=394.335    |
 | E(IMPR)=131.126    E(VDW )=29.164     E(CDIH)=56.476     E(NOE )=29.368     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1742.948        E(kin)=806.403       temperature=1005.702   |
 | Etotal =936.544    grad(E)=101.533    E(BOND)=265.211    E(ANGL)=439.581    |
 | E(IMPR)=120.358    E(VDW )=30.555     E(CDIH)=58.809     E(NOE )=22.030     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1749.798        E(kin)=848.557       temperature=1058.273   |
 | Etotal =901.241    grad(E)=98.846     E(BOND)=325.052    E(ANGL)=370.214    |
 | E(IMPR)=100.941    E(VDW )=28.203     E(CDIH)=62.683     E(NOE )=14.147     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1755.410        E(kin)=799.513       temperature=997.108    |
 | Etotal =955.897    grad(E)=103.220    E(BOND)=317.229    E(ANGL)=427.205    |
 | E(IMPR)=107.430    E(VDW )=27.723     E(CDIH)=60.883     E(NOE )=15.428     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1744.669        E(kin)=805.040       temperature=1004.002   |
 | Etotal =939.629    grad(E)=98.124     E(BOND)=327.158    E(ANGL)=404.958    |
 | E(IMPR)=110.142    E(VDW )=24.951     E(CDIH)=55.724     E(NOE )=16.696     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1726.055        E(kin)=869.249       temperature=1084.080   |
 | Etotal =856.806    grad(E)=93.459     E(BOND)=267.912    E(ANGL)=401.592    |
 | E(IMPR)=98.111     E(VDW )=24.048     E(CDIH)=50.045     E(NOE )=15.098     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1723.696        E(kin)=740.026       temperature=922.919    |
 | Etotal =983.670    grad(E)=100.444    E(BOND)=310.118    E(ANGL)=476.630    |
 | E(IMPR)=98.215     E(VDW )=22.200     E(CDIH)=45.427     E(NOE )=31.081     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1729.397        E(kin)=852.377       temperature=1063.038   |
 | Etotal =877.020    grad(E)=93.275     E(BOND)=274.012    E(ANGL)=391.296    |
 | E(IMPR)=111.218    E(VDW )=21.802     E(CDIH)=39.723     E(NOE )=38.968     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1743.173        E(kin)=794.913       temperature=991.372    |
 | Etotal =948.260    grad(E)=95.037     E(BOND)=292.586    E(ANGL)=452.323    |
 | E(IMPR)=113.257    E(VDW )=21.110     E(CDIH)=36.111     E(NOE )=32.873     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1750.372        E(kin)=786.046       temperature=980.314    |
 | Etotal =964.325    grad(E)=99.871     E(BOND)=344.399    E(ANGL)=420.913    |
 | E(IMPR)=96.030     E(VDW )=19.410     E(CDIH)=43.012     E(NOE )=40.560     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1706.747        E(kin)=796.146       temperature=992.909    |
 | Etotal =910.601    grad(E)=93.542     E(BOND)=303.053    E(ANGL)=440.455    |
 | E(IMPR)=78.621     E(VDW )=20.805     E(CDIH)=44.795     E(NOE )=22.871     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1705.172        E(kin)=815.848       temperature=1017.480   |
 | Etotal =889.324    grad(E)=98.648     E(BOND)=277.712    E(ANGL)=430.737    |
 | E(IMPR)=99.438     E(VDW )=21.975     E(CDIH)=45.152     E(NOE )=14.310     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1711.555        E(kin)=791.857       temperature=987.561    |
 | Etotal =919.698    grad(E)=99.245     E(BOND)=290.934    E(ANGL)=451.858    |
 | E(IMPR)=93.623     E(VDW )=22.502     E(CDIH)=51.280     E(NOE )=9.500      |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1724.161        E(kin)=791.990       temperature=987.727    |
 | Etotal =932.170    grad(E)=96.138     E(BOND)=289.037    E(ANGL)=473.966    |
 | E(IMPR)=81.237     E(VDW )=21.038     E(CDIH)=51.216     E(NOE )=15.677     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1707.867        E(kin)=783.933       temperature=977.678    |
 | Etotal =923.934    grad(E)=94.350     E(BOND)=322.524    E(ANGL)=426.158    |
 | E(IMPR)=88.836     E(VDW )=20.999     E(CDIH)=55.905     E(NOE )=9.512      |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1712.497        E(kin)=843.808       temperature=1052.351   |
 | Etotal =868.689    grad(E)=91.341     E(BOND)=302.904    E(ANGL)=387.191    |
 | E(IMPR)=83.910     E(VDW )=21.184     E(CDIH)=58.535     E(NOE )=14.964     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1713.306        E(kin)=805.024       temperature=1003.982   |
 | Etotal =908.282    grad(E)=95.296     E(BOND)=263.788    E(ANGL)=430.331    |
 | E(IMPR)=112.861    E(VDW )=21.175     E(CDIH)=51.147     E(NOE )=28.980     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1697.718        E(kin)=795.987       temperature=992.711    |
 | Etotal =901.730    grad(E)=94.485     E(BOND)=294.922    E(ANGL)=418.825    |
 | E(IMPR)=99.126     E(VDW )=20.456     E(CDIH)=51.555     E(NOE )=16.846     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1709.527        E(kin)=844.796       temperature=1053.583   |
 | Etotal =864.731    grad(E)=91.715     E(BOND)=285.192    E(ANGL)=392.130    |
 | E(IMPR)=91.256     E(VDW )=21.434     E(CDIH)=53.184     E(NOE )=21.535     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1717.558        E(kin)=742.816       temperature=926.399    |
 | Etotal =974.742    grad(E)=95.564     E(BOND)=330.416    E(ANGL)=438.359    |
 | E(IMPR)=113.203    E(VDW )=21.248     E(CDIH)=55.152     E(NOE )=16.364     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1697.477        E(kin)=796.295       temperature=993.095    |
 | Etotal =901.182    grad(E)=90.065     E(BOND)=283.819    E(ANGL)=456.702    |
 | E(IMPR)=73.400     E(VDW )=21.319     E(CDIH)=53.350     E(NOE )=12.592     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1725.128        E(kin)=812.215       temperature=1012.949   |
 | Etotal =912.914    grad(E)=92.127     E(BOND)=313.098    E(ANGL)=401.448    |
 | E(IMPR)=106.438    E(VDW )=19.994     E(CDIH)=56.780     E(NOE )=15.156     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1723.212        E(kin)=776.629       temperature=968.569    |
 | Etotal =946.583    grad(E)=95.034     E(BOND)=300.459    E(ANGL)=435.321    |
 | E(IMPR)=112.769    E(VDW )=18.501     E(CDIH)=47.485     E(NOE )=32.047     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1707.059        E(kin)=822.459       temperature=1025.725   |
 | Etotal =884.600    grad(E)=90.643     E(BOND)=268.541    E(ANGL)=403.953    |
 | E(IMPR)=116.829    E(VDW )=17.383     E(CDIH)=47.683     E(NOE )=30.213     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1710.355        E(kin)=809.713       temperature=1009.829   |
 | Etotal =900.642    grad(E)=92.504     E(BOND)=312.038    E(ANGL)=377.240    |
 | E(IMPR)=126.356    E(VDW )=16.550     E(CDIH)=46.674     E(NOE )=21.784     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1711.262        E(kin)=872.559       temperature=1088.208   |
 | Etotal =838.702    grad(E)=93.172     E(BOND)=247.665    E(ANGL)=383.511    |
 | E(IMPR)=122.075    E(VDW )=17.007     E(CDIH)=48.246     E(NOE )=20.199     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1735.260        E(kin)=807.286       temperature=1006.802   |
 | Etotal =927.974    grad(E)=97.346     E(BOND)=308.668    E(ANGL)=424.194    |
 | E(IMPR)=111.387    E(VDW )=17.160     E(CDIH)=49.929     E(NOE )=16.636     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1689.620        E(kin)=834.798       temperature=1041.114   |
 | Etotal =854.822    grad(E)=91.162     E(BOND)=286.750    E(ANGL)=386.018    |
 | E(IMPR)=96.605     E(VDW )=16.186     E(CDIH)=50.959     E(NOE )=18.304     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1709.165        E(kin)=774.917       temperature=966.434    |
 | Etotal =934.247    grad(E)=97.074     E(BOND)=352.880    E(ANGL)=396.042    |
 | E(IMPR)=92.722     E(VDW )=14.528     E(CDIH)=52.684     E(NOE )=25.391     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1691.600        E(kin)=792.824       temperature=988.766    |
 | Etotal =898.776    grad(E)=93.755     E(BOND)=297.241    E(ANGL)=422.355    |
 | E(IMPR)=89.567     E(VDW )=15.195     E(CDIH)=48.502     E(NOE )=25.917     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1711.963        E(kin)=805.199       temperature=1004.200   |
 | Etotal =906.764    grad(E)=96.424     E(BOND)=303.943    E(ANGL)=407.625    |
 | E(IMPR)=111.403    E(VDW )=18.212     E(CDIH)=48.890     E(NOE )=16.692     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1717.402        E(kin)=834.420       temperature=1040.643   |
 | Etotal =882.981    grad(E)=96.901     E(BOND)=304.401    E(ANGL)=390.308    |
 | E(IMPR)=103.681    E(VDW )=19.746     E(CDIH)=51.768     E(NOE )=13.079     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1731.546        E(kin)=777.147       temperature=969.215    |
 | Etotal =954.399    grad(E)=96.074     E(BOND)=304.412    E(ANGL)=443.623    |
 | E(IMPR)=106.005    E(VDW )=20.124     E(CDIH)=57.684     E(NOE )=22.550     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1720.389        E(kin)=830.788       temperature=1036.113   |
 | Etotal =889.600    grad(E)=96.330     E(BOND)=287.422    E(ANGL)=420.399    |
 | E(IMPR)=92.573     E(VDW )=20.903     E(CDIH)=50.294     E(NOE )=18.009     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1720.172        E(kin)=772.190       temperature=963.032    |
 | Etotal =947.983    grad(E)=97.850     E(BOND)=329.175    E(ANGL)=429.388    |
 | E(IMPR)=102.653    E(VDW )=20.957     E(CDIH)=51.309     E(NOE )=14.502     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1732.239        E(kin)=822.032       temperature=1025.193   |
 | Etotal =910.207    grad(E)=96.952     E(BOND)=277.162    E(ANGL)=429.586    |
 | E(IMPR)=93.310     E(VDW )=21.129     E(CDIH)=67.755     E(NOE )=21.266     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1707.892        E(kin)=799.309       temperature=996.854    |
 | Etotal =908.584    grad(E)=97.675     E(BOND)=313.342    E(ANGL)=413.122    |
 | E(IMPR)=97.239     E(VDW )=22.844     E(CDIH)=53.562     E(NOE )=8.474      |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1724.930        E(kin)=848.088       temperature=1057.688   |
 | Etotal =876.842    grad(E)=96.847     E(BOND)=298.515    E(ANGL)=400.338    |
 | E(IMPR)=93.969     E(VDW )=23.367     E(CDIH)=47.546     E(NOE )=13.107     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1727.204        E(kin)=820.885       temperature=1023.763   |
 | Etotal =906.319    grad(E)=92.927     E(BOND)=284.500    E(ANGL)=391.959    |
 | E(IMPR)=130.723    E(VDW )=23.256     E(CDIH)=53.659     E(NOE )=22.221     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1719.157        E(kin)=821.559       temperature=1024.603   |
 | Etotal =897.598    grad(E)=94.391     E(BOND)=276.751    E(ANGL)=418.369    |
 | E(IMPR)=99.025     E(VDW )=23.531     E(CDIH)=61.065     E(NOE )=18.857     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1748.665        E(kin)=791.612       temperature=987.255    |
 | Etotal =957.053    grad(E)=99.702     E(BOND)=281.654    E(ANGL)=442.466    |
 | E(IMPR)=135.337    E(VDW )=21.701     E(CDIH)=62.151     E(NOE )=13.744     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1727.541        E(kin)=815.685       temperature=1017.277   |
 | Etotal =911.856    grad(E)=96.548     E(BOND)=303.476    E(ANGL)=426.664    |
 | E(IMPR)=83.844     E(VDW )=21.112     E(CDIH)=58.051     E(NOE )=18.710     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1714.773        E(kin)=862.859       temperature=1076.110   |
 | Etotal =851.914    grad(E)=88.878     E(BOND)=253.926    E(ANGL)=391.669    |
 | E(IMPR)=101.184    E(VDW )=20.231     E(CDIH)=55.449     E(NOE )=29.455     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1692.240        E(kin)=774.127       temperature=965.448    |
 | Etotal =918.113    grad(E)=95.767     E(BOND)=319.594    E(ANGL)=384.945    |
 | E(IMPR)=129.681    E(VDW )=20.018     E(CDIH)=53.705     E(NOE )=10.169     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1721.411        E(kin)=816.512       temperature=1018.308   |
 | Etotal =904.899    grad(E)=92.298     E(BOND)=320.186    E(ANGL)=371.182    |
 | E(IMPR)=105.523    E(VDW )=20.176     E(CDIH)=61.914     E(NOE )=25.918     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1739.100        E(kin)=765.084       temperature=954.171    |
 | Etotal =974.015    grad(E)=101.625    E(BOND)=317.742    E(ANGL)=449.498    |
 | E(IMPR)=101.611    E(VDW )=19.859     E(CDIH)=55.008     E(NOE )=30.297     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1740.267        E(kin)=785.438       temperature=979.555    |
 | Etotal =954.829    grad(E)=100.056    E(BOND)=300.937    E(ANGL)=446.985    |
 | E(IMPR)=112.799    E(VDW )=19.166     E(CDIH)=51.498     E(NOE )=23.445     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1726.094        E(kin)=826.274       temperature=1030.484   |
 | Etotal =899.820    grad(E)=93.187     E(BOND)=268.713    E(ANGL)=429.401    |
 | E(IMPR)=99.388     E(VDW )=18.010     E(CDIH)=56.287     E(NOE )=28.020     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1727.502        E(kin)=790.479       temperature=985.842    |
 | Etotal =937.023    grad(E)=98.707     E(BOND)=333.706    E(ANGL)=390.248    |
 | E(IMPR)=113.167    E(VDW )=18.165     E(CDIH)=63.098     E(NOE )=18.640     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1700.848        E(kin)=846.753       temperature=1056.024   |
 | Etotal =854.095    grad(E)=91.523     E(BOND)=307.135    E(ANGL)=338.971    |
 | E(IMPR)=116.703    E(VDW )=16.562     E(CDIH)=54.188     E(NOE )=20.536     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1742.014        E(kin)=799.347       temperature=996.901    |
 | Etotal =942.667    grad(E)=95.294     E(BOND)=299.622    E(ANGL)=420.542    |
 | E(IMPR)=125.066    E(VDW )=16.393     E(CDIH)=54.910     E(NOE )=26.134     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1743.282        E(kin)=804.619       temperature=1003.476   |
 | Etotal =938.663    grad(E)=96.404     E(BOND)=328.841    E(ANGL)=394.626    |
 | E(IMPR)=126.205    E(VDW )=15.278     E(CDIH)=57.317     E(NOE )=16.397     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1719.689        E(kin)=793.845       temperature=990.040    |
 | Etotal =925.844    grad(E)=93.353     E(BOND)=322.565    E(ANGL)=415.578    |
 | E(IMPR)=99.524     E(VDW )=14.686     E(CDIH)=56.300     E(NOE )=17.191     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1730.155        E(kin)=805.026       temperature=1003.983   |
 | Etotal =925.130    grad(E)=95.812     E(BOND)=291.363    E(ANGL)=421.156    |
 | E(IMPR)=119.767    E(VDW )=13.662     E(CDIH)=55.096     E(NOE )=24.087     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1727.249        E(kin)=814.901       temperature=1016.299   |
 | Etotal =912.348    grad(E)=97.679     E(BOND)=273.513    E(ANGL)=416.068    |
 | E(IMPR)=134.810    E(VDW )=13.627     E(CDIH)=61.295     E(NOE )=13.034     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1742.441        E(kin)=773.311       temperature=964.431    |
 | Etotal =969.130    grad(E)=99.963     E(BOND)=273.443    E(ANGL)=464.992    |
 | E(IMPR)=128.806    E(VDW )=13.696     E(CDIH)=69.273     E(NOE )=18.920     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1732.179        E(kin)=810.306       temperature=1010.569   |
 | Etotal =921.873    grad(E)=98.802     E(BOND)=304.048    E(ANGL)=412.304    |
 | E(IMPR)=110.931    E(VDW )=13.922     E(CDIH)=61.158     E(NOE )=19.509     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1731.792        E(kin)=764.094       temperature=952.935    |
 | Etotal =967.698    grad(E)=96.587     E(BOND)=330.275    E(ANGL)=417.394    |
 | E(IMPR)=131.975    E(VDW )=12.853     E(CDIH)=62.350     E(NOE )=12.850     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1744.296        E(kin)=795.075       temperature=991.574    |
 | Etotal =949.221    grad(E)=100.423    E(BOND)=253.944    E(ANGL)=467.359    |
 | E(IMPR)=135.384    E(VDW )=14.219     E(CDIH)=58.099     E(NOE )=20.215     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1725.071        E(kin)=837.974       temperature=1045.075   |
 | Etotal =887.097    grad(E)=95.534     E(BOND)=315.882    E(ANGL)=363.095    |
 | E(IMPR)=113.417    E(VDW )=12.985     E(CDIH)=62.000     E(NOE )=19.718     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1744.629        E(kin)=794.070       temperature=990.320    |
 | Etotal =950.559    grad(E)=100.338    E(BOND)=311.082    E(ANGL)=435.209    |
 | E(IMPR)=117.348    E(VDW )=11.042     E(CDIH)=59.225     E(NOE )=16.654     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1717.082        E(kin)=807.446       temperature=1007.002   |
 | Etotal =909.636    grad(E)=97.973     E(BOND)=282.887    E(ANGL)=418.789    |
 | E(IMPR)=120.513    E(VDW )=11.545     E(CDIH)=62.301     E(NOE )=13.601     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1719.364        E(kin)=820.891       temperature=1023.770   |
 | Etotal =898.473    grad(E)=99.102     E(BOND)=302.546    E(ANGL)=385.464    |
 | E(IMPR)=124.045    E(VDW )=12.628     E(CDIH)=58.460     E(NOE )=15.330     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1722.268        E(kin)=806.574       temperature=1005.915   |
 | Etotal =915.694    grad(E)=100.512    E(BOND)=285.934    E(ANGL)=421.591    |
 | E(IMPR)=118.308    E(VDW )=13.271     E(CDIH)=62.403     E(NOE )=14.187     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1747.011        E(kin)=770.228       temperature=960.586    |
 | Etotal =976.782    grad(E)=101.077    E(BOND)=308.994    E(ANGL)=428.267    |
 | E(IMPR)=139.110    E(VDW )=14.736     E(CDIH)=61.422     E(NOE )=24.253     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1747.401        E(kin)=747.180       temperature=931.841    |
 | Etotal =1000.221   grad(E)=105.780    E(BOND)=340.878    E(ANGL)=430.504    |
 | E(IMPR)=133.293    E(VDW )=13.882     E(CDIH)=62.819     E(NOE )=18.845     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1721.651        E(kin)=837.418       temperature=1044.382   |
 | Etotal =884.233    grad(E)=94.996     E(BOND)=275.479    E(ANGL)=404.339    |
 | E(IMPR)=108.784    E(VDW )=14.583     E(CDIH)=65.011     E(NOE )=16.036     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1744.045        E(kin)=825.018       temperature=1028.916   |
 | Etotal =919.028    grad(E)=96.469     E(BOND)=300.501    E(ANGL)=404.337    |
 | E(IMPR)=119.649    E(VDW )=14.908     E(CDIH)=57.440     E(NOE )=22.192     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3966.485        E(kin)=827.142       temperature=1031.566   |
 | Etotal =3139.344   grad(E)=114.495    E(BOND)=311.891    E(ANGL)=422.383    |
 | E(IMPR)=90.299     E(VDW )=8.653      E(CDIH)=2285.538   E(NOE )=20.581     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1443.552        E(kin)=770.278       temperature=960.648    |
 | Etotal =673.275    grad(E)=58.422     E(BOND)=118.942    E(ANGL)=279.211    |
 | E(IMPR)=87.478     E(VDW )=17.574     E(CDIH)=115.070    E(NOE )=54.999     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01121     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1449.845        E(kin)=770.278       temperature=960.648    |
 | Etotal =679.567    grad(E)=58.421     E(BOND)=118.942    E(ANGL)=279.211    |
 | E(IMPR)=87.478     E(VDW )=23.866     E(CDIH)=115.070    E(NOE )=54.999     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1395.512        E(kin)=719.311       temperature=897.084    |
 | Etotal =676.201    grad(E)=56.953     E(BOND)=125.132    E(ANGL)=299.137    |
 | E(IMPR)=80.956     E(VDW )=38.807     E(CDIH)=87.163     E(NOE )=45.006     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996760     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1409.736        E(kin)=719.311       temperature=897.084    |
 | Etotal =690.425    grad(E)=56.949     E(BOND)=125.132    E(ANGL)=299.137    |
 | E(IMPR)=80.956     E(VDW )=53.030     E(CDIH)=87.163     E(NOE )=45.006     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1294.104        E(kin)=677.481       temperature=844.916    |
 | Etotal =616.623    grad(E)=57.677     E(BOND)=124.399    E(ANGL)=275.513    |
 | E(IMPR)=66.990     E(VDW )=14.510     E(CDIH)=73.638     E(NOE )=61.573     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994019     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1298.913        E(kin)=677.481       temperature=844.916    |
 | Etotal =621.432    grad(E)=57.684     E(BOND)=124.399    E(ANGL)=275.513    |
 | E(IMPR)=66.990     E(VDW )=19.319     E(CDIH)=73.638     E(NOE )=61.573     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1213.659        E(kin)=620.668       temperature=774.063    |
 | Etotal =592.991    grad(E)=54.992     E(BOND)=130.550    E(ANGL)=221.359    |
 | E(IMPR)=68.019     E(VDW )=18.483     E(CDIH)=81.771     E(NOE )=72.809     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967578     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1219.552        E(kin)=620.668       temperature=774.063    |
 | Etotal =598.884    grad(E)=54.997     E(BOND)=130.550    E(ANGL)=221.359    |
 | E(IMPR)=68.019     E(VDW )=24.376     E(CDIH)=81.771     E(NOE )=72.809     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1233.141        E(kin)=596.800       temperature=744.296    |
 | Etotal =636.341    grad(E)=59.068     E(BOND)=149.488    E(ANGL)=256.420    |
 | E(IMPR)=70.052     E(VDW )=33.392     E(CDIH)=25.589     E(NOE )=101.401    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992395     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1244.412        E(kin)=596.800       temperature=744.296    |
 | Etotal =647.612    grad(E)=59.067     E(BOND)=149.488    E(ANGL)=256.420    |
 | E(IMPR)=70.052     E(VDW )=44.662     E(CDIH)=25.589     E(NOE )=101.401    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1173.397        E(kin)=545.520       temperature=680.343    |
 | Etotal =627.876    grad(E)=60.899     E(BOND)=149.166    E(ANGL)=262.120    |
 | E(IMPR)=53.151     E(VDW )=25.376     E(CDIH)=12.213     E(NOE )=125.849    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.971918     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1181.098        E(kin)=545.520       temperature=680.343    |
 | Etotal =635.578    grad(E)=60.908     E(BOND)=149.166    E(ANGL)=262.120    |
 | E(IMPR)=53.151     E(VDW )=33.078     E(CDIH)=12.213     E(NOE )=125.849    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1159.298        E(kin)=560.134       temperature=698.568    |
 | Etotal =599.164    grad(E)=60.607     E(BOND)=152.326    E(ANGL)=231.877    |
 | E(IMPR)=57.872     E(VDW )=19.479     E(CDIH)=58.298     E(NOE )=79.311     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.07472     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1164.433        E(kin)=560.134       temperature=698.568    |
 | Etotal =604.299    grad(E)=60.624     E(BOND)=152.326    E(ANGL)=231.877    |
 | E(IMPR)=57.872     E(VDW )=24.614     E(CDIH)=58.298     E(NOE )=79.311     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1063.117        E(kin)=495.318       temperature=617.734    |
 | Etotal =567.798    grad(E)=59.330     E(BOND)=145.927    E(ANGL)=216.920    |
 | E(IMPR)=64.011     E(VDW )=25.469     E(CDIH)=33.092     E(NOE )=82.379     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02956     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1070.097        E(kin)=495.318       temperature=617.734    |
 | Etotal =574.778    grad(E)=59.327     E(BOND)=145.927    E(ANGL)=216.920    |
 | E(IMPR)=64.011     E(VDW )=32.449     E(CDIH)=33.092     E(NOE )=82.379     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=987.682         E(kin)=436.540       temperature=544.428    |
 | Etotal =551.142    grad(E)=59.387     E(BOND)=141.626    E(ANGL)=235.194    |
 | E(IMPR)=54.700     E(VDW )=23.937     E(CDIH)=29.779     E(NOE )=65.907     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989869     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=993.338         E(kin)=436.540       temperature=544.428    |
 | Etotal =556.798    grad(E)=59.391     E(BOND)=141.626    E(ANGL)=235.194    |
 | E(IMPR)=54.700     E(VDW )=29.593     E(CDIH)=29.779     E(NOE )=65.907     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=928.472         E(kin)=386.222       temperature=481.675    |
 | Etotal =542.250    grad(E)=59.462     E(BOND)=143.541    E(ANGL)=206.759    |
 | E(IMPR)=55.430     E(VDW )=28.051     E(CDIH)=32.329     E(NOE )=76.140     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.963349     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=934.620         E(kin)=386.222       temperature=481.675    |
 | Etotal =548.398    grad(E)=59.474     E(BOND)=143.541    E(ANGL)=206.759    |
 | E(IMPR)=55.430     E(VDW )=34.199     E(CDIH)=32.329     E(NOE )=76.140     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=852.124         E(kin)=346.714       temperature=432.403    |
 | Etotal =505.410    grad(E)=56.284     E(BOND)=122.650    E(ANGL)=181.437    |
 | E(IMPR)=51.656     E(VDW )=32.456     E(CDIH)=31.804     E(NOE )=85.406     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.960896     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=859.684         E(kin)=346.714       temperature=432.403    |
 | Etotal =512.969    grad(E)=56.313     E(BOND)=122.650    E(ANGL)=181.437    |
 | E(IMPR)=51.656     E(VDW )=40.016     E(CDIH)=31.804     E(NOE )=85.406     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=752.242         E(kin)=322.923       temperature=402.732    |
 | Etotal =429.318    grad(E)=53.193     E(BOND)=102.375    E(ANGL)=157.661    |
 | E(IMPR)=31.737     E(VDW )=34.165     E(CDIH)=30.516     E(NOE )=72.865     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00683     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=759.100         E(kin)=322.923       temperature=402.732    |
 | Etotal =436.177    grad(E)=53.179     E(BOND)=102.375    E(ANGL)=157.661    |
 | E(IMPR)=31.737     E(VDW )=41.023     E(CDIH)=30.516     E(NOE )=72.865     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=682.847         E(kin)=271.783       temperature=338.953    |
 | Etotal =411.064    grad(E)=51.686     E(BOND)=96.833     E(ANGL)=146.112    |
 | E(IMPR)=40.476     E(VDW )=32.264     E(CDIH)=27.904     E(NOE )=67.476     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968437     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=688.563         E(kin)=271.783       temperature=338.953    |
 | Etotal =416.780    grad(E)=51.704     E(BOND)=96.833     E(ANGL)=146.112    |
 | E(IMPR)=40.476     E(VDW )=37.980     E(CDIH)=27.904     E(NOE )=67.476     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=588.335         E(kin)=250.003       temperature=311.790    |
 | Etotal =338.331    grad(E)=46.761     E(BOND)=70.228     E(ANGL)=133.814    |
 | E(IMPR)=30.728     E(VDW )=27.984     E(CDIH)=37.871     E(NOE )=37.707     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03930     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=592.150         E(kin)=250.003       temperature=311.790    |
 | Etotal =342.147    grad(E)=46.846     E(BOND)=70.228     E(ANGL)=133.814    |
 | E(IMPR)=30.728     E(VDW )=31.800     E(CDIH)=37.871     E(NOE )=37.707     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=526.300         E(kin)=197.395       temperature=246.180    |
 | Etotal =328.905    grad(E)=45.765     E(BOND)=70.437     E(ANGL)=114.717    |
 | E(IMPR)=29.016     E(VDW )=20.655     E(CDIH)=38.524     E(NOE )=55.555     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.984719     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=527.730         E(kin)=197.395       temperature=246.180    |
 | Etotal =330.335    grad(E)=45.778     E(BOND)=70.437     E(ANGL)=114.717    |
 | E(IMPR)=29.016     E(VDW )=22.085     E(CDIH)=38.524     E(NOE )=55.555     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=451.903         E(kin)=158.262       temperature=197.375    |
 | Etotal =293.641    grad(E)=42.079     E(BOND)=57.927     E(ANGL)=94.307     |
 | E(IMPR)=24.468     E(VDW )=27.825     E(CDIH)=27.260     E(NOE )=61.855     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986877     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=455.829         E(kin)=158.262       temperature=197.375    |
 | Etotal =297.568    grad(E)=42.103     E(BOND)=57.927     E(ANGL)=94.307     |
 | E(IMPR)=24.468     E(VDW )=31.751     E(CDIH)=27.260     E(NOE )=61.855     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=351.207         E(kin)=127.173       temperature=158.603    |
 | Etotal =224.034    grad(E)=34.674     E(BOND)=38.171     E(ANGL)=73.465     |
 | E(IMPR)=13.210     E(VDW )=14.283     E(CDIH)=26.383     E(NOE )=58.523     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05735     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=351.023         E(kin)=127.173       temperature=158.603    |
 | Etotal =223.850    grad(E)=34.657     E(BOND)=38.171     E(ANGL)=73.465     |
 | E(IMPR)=13.210     E(VDW )=14.100     E(CDIH)=26.383     E(NOE )=58.523     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=279.999         E(kin)=82.811        temperature=103.277    |
 | Etotal =197.189    grad(E)=29.877     E(BOND)=30.668     E(ANGL)=58.692     |
 | E(IMPR)=12.723     E(VDW )=6.523      E(CDIH)=31.191     E(NOE )=57.391     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03277     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =150.835    grad(E)=3.975      E(BOND)=6.396      E(ANGL)=23.235     |
 | E(IMPR)=3.963      E(VDW )=29.845     E(CDIH)=30.285     E(NOE )=57.111     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =144.392    grad(E)=1.497      E(BOND)=5.203      E(ANGL)=20.866     |
 | E(IMPR)=3.120      E(VDW )=26.431     E(CDIH)=29.260     E(NOE )=59.511     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =141.802    grad(E)=1.680      E(BOND)=5.609      E(ANGL)=19.960     |
 | E(IMPR)=3.062      E(VDW )=25.395     E(CDIH)=28.544     E(NOE )=59.232     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =139.581    grad(E)=1.129      E(BOND)=6.105      E(ANGL)=19.873     |
 | E(IMPR)=2.855      E(VDW )=24.289     E(CDIH)=28.651     E(NOE )=57.808     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =138.038    grad(E)=1.460      E(BOND)=5.664      E(ANGL)=19.586     |
 | E(IMPR)=3.028      E(VDW )=23.709     E(CDIH)=28.663     E(NOE )=57.388     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =136.416    grad(E)=1.255      E(BOND)=5.437      E(ANGL)=19.900     |
 | E(IMPR)=3.148      E(VDW )=22.530     E(CDIH)=28.813     E(NOE )=56.589     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =135.108    grad(E)=1.198      E(BOND)=4.859      E(ANGL)=20.226     |
 | E(IMPR)=3.012      E(VDW )=22.435     E(CDIH)=28.442     E(NOE )=56.134     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =134.206    grad(E)=0.893      E(BOND)=4.814      E(ANGL)=20.130     |
 | E(IMPR)=2.925      E(VDW )=22.395     E(CDIH)=28.523     E(NOE )=55.419     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =133.470    grad(E)=0.764      E(BOND)=4.927      E(ANGL)=19.793     |
 | E(IMPR)=2.772      E(VDW )=22.022     E(CDIH)=28.344     E(NOE )=55.612     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =132.907    grad(E)=0.859      E(BOND)=4.955      E(ANGL)=19.642     |
 | E(IMPR)=2.680      E(VDW )=21.786     E(CDIH)=28.479     E(NOE )=55.364     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =132.522    grad(E)=0.699      E(BOND)=5.344      E(ANGL)=19.712     |
 | E(IMPR)=2.653      E(VDW )=21.698     E(CDIH)=28.241     E(NOE )=54.874     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =132.131    grad(E)=0.481      E(BOND)=5.166      E(ANGL)=19.687     |
 | E(IMPR)=2.618      E(VDW )=21.725     E(CDIH)=27.932     E(NOE )=55.003     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =131.871    grad(E)=0.583      E(BOND)=4.844      E(ANGL)=19.510     |
 | E(IMPR)=2.665      E(VDW )=21.746     E(CDIH)=27.697     E(NOE )=55.409     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =131.596    grad(E)=0.582      E(BOND)=4.839      E(ANGL)=19.373     |
 | E(IMPR)=2.666      E(VDW )=21.583     E(CDIH)=27.325     E(NOE )=55.809     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =131.409    grad(E)=0.458      E(BOND)=4.979      E(ANGL)=19.393     |
 | E(IMPR)=2.621      E(VDW )=21.440     E(CDIH)=27.224     E(NOE )=55.753     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =131.232    grad(E)=0.488      E(BOND)=5.107      E(ANGL)=19.304     |
 | E(IMPR)=2.637      E(VDW )=21.370     E(CDIH)=27.249     E(NOE )=55.564     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =131.081    grad(E)=0.475      E(BOND)=5.047      E(ANGL)=19.105     |
 | E(IMPR)=2.652      E(VDW )=21.170     E(CDIH)=27.183     E(NOE )=55.923     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =130.893    grad(E)=0.400      E(BOND)=4.914      E(ANGL)=19.071     |
 | E(IMPR)=2.634      E(VDW )=20.921     E(CDIH)=27.043     E(NOE )=56.310     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =130.747    grad(E)=0.334      E(BOND)=4.928      E(ANGL)=19.087     |
 | E(IMPR)=2.676      E(VDW )=20.779     E(CDIH)=26.948     E(NOE )=56.329     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =130.615    grad(E)=0.452      E(BOND)=4.886      E(ANGL)=19.249     |
 | E(IMPR)=2.701      E(VDW )=20.695     E(CDIH)=26.837     E(NOE )=56.246     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =130.383    grad(E)=0.626      E(BOND)=5.105      E(ANGL)=19.459     |
 | E(IMPR)=2.645      E(VDW )=20.422     E(CDIH)=26.466     E(NOE )=56.287     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =130.030    grad(E)=0.496      E(BOND)=4.990      E(ANGL)=19.592     |
 | E(IMPR)=2.571      E(VDW )=20.067     E(CDIH)=26.185     E(NOE )=56.625     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =129.697    grad(E)=0.599      E(BOND)=4.905      E(ANGL)=19.564     |
 | E(IMPR)=2.634      E(VDW )=19.610     E(CDIH)=26.024     E(NOE )=56.960     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =129.365    grad(E)=0.442      E(BOND)=4.873      E(ANGL)=19.329     |
 | E(IMPR)=2.561      E(VDW )=19.871     E(CDIH)=25.558     E(NOE )=57.174     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =129.142    grad(E)=0.485      E(BOND)=4.808      E(ANGL)=19.097     |
 | E(IMPR)=2.547      E(VDW )=19.673     E(CDIH)=25.239     E(NOE )=57.779     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =128.921    grad(E)=0.632      E(BOND)=4.727      E(ANGL)=19.187     |
 | E(IMPR)=2.508      E(VDW )=19.253     E(CDIH)=25.006     E(NOE )=58.240     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =128.776    grad(E)=0.386      E(BOND)=4.781      E(ANGL)=19.452     |
 | E(IMPR)=2.486      E(VDW )=19.202     E(CDIH)=24.704     E(NOE )=58.152     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =128.614    grad(E)=0.512      E(BOND)=4.875      E(ANGL)=19.745     |
 | E(IMPR)=2.552      E(VDW )=19.132     E(CDIH)=24.224     E(NOE )=58.088     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =128.415    grad(E)=0.460      E(BOND)=4.663      E(ANGL)=19.490     |
 | E(IMPR)=2.486      E(VDW )=19.169     E(CDIH)=23.842     E(NOE )=58.765     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =128.267    grad(E)=0.363      E(BOND)=4.658      E(ANGL)=19.380     |
 | E(IMPR)=2.505      E(VDW )=19.153     E(CDIH)=23.559     E(NOE )=59.011     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0001 -----------------------
 | Etotal =128.151    grad(E)=0.384      E(BOND)=4.826      E(ANGL)=19.308     |
 | E(IMPR)=2.461      E(VDW )=19.095     E(CDIH)=23.402     E(NOE )=59.059     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.985    grad(E)=0.382      E(BOND)=4.910      E(ANGL)=19.305     |
 | E(IMPR)=2.430      E(VDW )=18.825     E(CDIH)=23.267     E(NOE )=59.247     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =127.842    grad(E)=0.390      E(BOND)=4.815      E(ANGL)=19.242     |
 | E(IMPR)=2.424      E(VDW )=18.611     E(CDIH)=22.997     E(NOE )=59.753     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.732    grad(E)=0.277      E(BOND)=4.758      E(ANGL)=19.286     |
 | E(IMPR)=2.395      E(VDW )=18.511     E(CDIH)=22.751     E(NOE )=60.031     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =127.620    grad(E)=0.373      E(BOND)=4.773      E(ANGL)=19.305     |
 | E(IMPR)=2.444      E(VDW )=18.587     E(CDIH)=22.544     E(NOE )=59.966     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.517    grad(E)=0.259      E(BOND)=4.651      E(ANGL)=19.170     |
 | E(IMPR)=2.492      E(VDW )=18.554     E(CDIH)=22.452     E(NOE )=60.198     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =127.372    grad(E)=0.450      E(BOND)=4.557      E(ANGL)=19.083     |
 | E(IMPR)=2.500      E(VDW )=18.713     E(CDIH)=22.203     E(NOE )=60.317     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.171    grad(E)=0.323      E(BOND)=4.635      E(ANGL)=19.259     |
 | E(IMPR)=2.481      E(VDW )=18.619     E(CDIH)=21.696     E(NOE )=60.481     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =127.030    grad(E)=0.475      E(BOND)=4.562      E(ANGL)=19.339     |
 | E(IMPR)=2.489      E(VDW )=18.409     E(CDIH)=21.529     E(NOE )=60.701     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =126.856    grad(E)=0.397      E(BOND)=4.603      E(ANGL)=19.247     |
 | E(IMPR)=2.439      E(VDW )=18.039     E(CDIH)=21.457     E(NOE )=61.070     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   5.950 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -0.950  E(NOE)=  35.020

 NOEPRI: RMS diff. =   0.082,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.082,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.819649E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -50.811  Energy=    0.026 C=    1.000 Equil=  -70.065 Delta=   -9.254
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
      7    SER  N   
 Dihedral=  164.681  Energy=    0.016 C=    1.000 Equil=  147.356 Delta=   -7.325
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=   -7.919  Energy=    0.058 C=    1.000 Equil=  -31.762 Delta=  -13.843
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   3.831
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    3.83081     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.411380E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.505
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.504755     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.335
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.334617     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_78.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_78.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    79.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.134862051E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.10221     -0.08492     -0.09172
         ang. mom. [amu A/ps]  :  -1146.78826 -13290.47116  79223.01663
         kin. ener. [Kcal/mol] :      0.83809
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1576.054        E(kin)=796.525       temperature=993.382    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1966.632        E(kin)=797.567       temperature=994.682    |
 | Etotal =1169.064   grad(E)=56.130     E(BOND)=230.216    E(ANGL)=393.530    |
 | E(IMPR)=100.264    E(VDW )=10.856     E(CDIH)=145.150    E(NOE )=289.048    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1879.764        E(kin)=864.329       temperature=1077.944   |
 | Etotal =1015.435   grad(E)=55.078     E(BOND)=196.199    E(ANGL)=342.269    |
 | E(IMPR)=96.185     E(VDW )=13.860     E(CDIH)=119.524    E(NOE )=247.397    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1800.334        E(kin)=822.397       temperature=1025.648   |
 | Etotal =977.937    grad(E)=55.836     E(BOND)=196.148    E(ANGL)=368.253    |
 | E(IMPR)=121.909    E(VDW )=16.259     E(CDIH)=109.039    E(NOE )=166.329    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1767.203        E(kin)=820.438       temperature=1023.205   |
 | Etotal =946.764    grad(E)=55.503     E(BOND)=205.815    E(ANGL)=348.155    |
 | E(IMPR)=97.153     E(VDW )=16.304     E(CDIH)=128.332    E(NOE )=151.006    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1710.630        E(kin)=831.297       temperature=1036.747   |
 | Etotal =879.333    grad(E)=53.562     E(BOND)=189.890    E(ANGL)=317.486    |
 | E(IMPR)=92.321     E(VDW )=17.280     E(CDIH)=96.360     E(NOE )=165.996    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1697.444        E(kin)=790.716       temperature=986.137    |
 | Etotal =906.729    grad(E)=52.455     E(BOND)=178.296    E(ANGL)=351.558    |
 | E(IMPR)=83.966     E(VDW )=20.867     E(CDIH)=74.339     E(NOE )=197.704    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1783.766        E(kin)=838.066       temperature=1045.190   |
 | Etotal =945.700    grad(E)=56.880     E(BOND)=196.256    E(ANGL)=401.360    |
 | E(IMPR)=92.539     E(VDW )=22.777     E(CDIH)=90.572     E(NOE )=142.196    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1710.306        E(kin)=806.494       temperature=1005.815   |
 | Etotal =903.812    grad(E)=55.405     E(BOND)=185.576    E(ANGL)=393.254    |
 | E(IMPR)=88.841     E(VDW )=21.652     E(CDIH)=75.583     E(NOE )=138.906    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1704.873        E(kin)=809.716       temperature=1009.834   |
 | Etotal =895.157    grad(E)=51.551     E(BOND)=195.599    E(ANGL)=380.617    |
 | E(IMPR)=93.300     E(VDW )=23.367     E(CDIH)=82.514     E(NOE )=119.760    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1699.605        E(kin)=829.238       temperature=1034.180   |
 | Etotal =870.367    grad(E)=54.935     E(BOND)=191.713    E(ANGL)=355.246    |
 | E(IMPR)=85.707     E(VDW )=22.500     E(CDIH)=88.138     E(NOE )=127.062    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1694.523        E(kin)=773.597       temperature=964.787    |
 | Etotal =920.926    grad(E)=56.467     E(BOND)=193.622    E(ANGL)=410.139    |
 | E(IMPR)=77.890     E(VDW )=22.003     E(CDIH)=78.315     E(NOE )=138.958    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1711.880        E(kin)=779.935       temperature=972.692    |
 | Etotal =931.945    grad(E)=57.754     E(BOND)=221.454    E(ANGL)=405.700    |
 | E(IMPR)=84.105     E(VDW )=20.082     E(CDIH)=72.941     E(NOE )=127.662    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1734.777        E(kin)=772.018       temperature=962.818    |
 | Etotal =962.758    grad(E)=58.930     E(BOND)=201.926    E(ANGL)=419.744    |
 | E(IMPR)=112.770    E(VDW )=19.509     E(CDIH)=70.535     E(NOE )=138.275    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1665.814        E(kin)=812.920       temperature=1013.829   |
 | Etotal =852.894    grad(E)=55.223     E(BOND)=218.363    E(ANGL)=322.047    |
 | E(IMPR)=94.765     E(VDW )=19.111     E(CDIH)=67.607     E(NOE )=131.000    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1681.192        E(kin)=804.405       temperature=1003.209   |
 | Etotal =876.788    grad(E)=53.170     E(BOND)=221.980    E(ANGL)=349.093    |
 | E(IMPR)=87.389     E(VDW )=20.114     E(CDIH)=86.518     E(NOE )=111.694    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1657.750        E(kin)=818.723       temperature=1021.066   |
 | Etotal =839.027    grad(E)=53.873     E(BOND)=176.135    E(ANGL)=362.263    |
 | E(IMPR)=80.477     E(VDW )=20.757     E(CDIH)=83.144     E(NOE )=116.252    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1693.805        E(kin)=826.386       temperature=1030.622   |
 | Etotal =867.419    grad(E)=55.183     E(BOND)=195.001    E(ANGL)=342.071    |
 | E(IMPR)=102.628    E(VDW )=21.928     E(CDIH)=81.576     E(NOE )=124.215    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1714.979        E(kin)=786.762       temperature=981.206    |
 | Etotal =928.217    grad(E)=56.860     E(BOND)=240.899    E(ANGL)=396.279    |
 | E(IMPR)=74.560     E(VDW )=22.657     E(CDIH)=58.290     E(NOE )=135.532    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1696.884        E(kin)=768.656       temperature=958.625    |
 | Etotal =928.228    grad(E)=57.319     E(BOND)=219.517    E(ANGL)=409.118    |
 | E(IMPR)=65.670     E(VDW )=23.567     E(CDIH)=59.074     E(NOE )=151.284    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1668.533        E(kin)=819.402       temperature=1021.913   |
 | Etotal =849.131    grad(E)=57.341     E(BOND)=206.189    E(ANGL)=358.654    |
 | E(IMPR)=75.358     E(VDW )=21.894     E(CDIH)=51.352     E(NOE )=135.683    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1686.382        E(kin)=786.127       temperature=980.415    |
 | Etotal =900.255    grad(E)=58.015     E(BOND)=224.090    E(ANGL)=389.044    |
 | E(IMPR)=76.758     E(VDW )=22.483     E(CDIH)=59.454     E(NOE )=128.426    |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1680.771        E(kin)=791.362       temperature=986.942    |
 | Etotal =889.410    grad(E)=58.482     E(BOND)=225.289    E(ANGL)=378.319    |
 | E(IMPR)=86.356     E(VDW )=23.610     E(CDIH)=74.353     E(NOE )=101.482    |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1700.469        E(kin)=785.811       temperature=980.020    |
 | Etotal =914.659    grad(E)=58.382     E(BOND)=220.105    E(ANGL)=400.815    |
 | E(IMPR)=75.426     E(VDW )=25.380     E(CDIH)=97.620     E(NOE )=95.313     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1642.592        E(kin)=782.829       temperature=976.301    |
 | Etotal =859.763    grad(E)=55.858     E(BOND)=234.597    E(ANGL)=374.065    |
 | E(IMPR)=103.651    E(VDW )=24.668     E(CDIH)=68.174     E(NOE )=54.608     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1594.499        E(kin)=785.440       temperature=979.557    |
 | Etotal =809.060    grad(E)=57.003     E(BOND)=211.423    E(ANGL)=367.631    |
 | E(IMPR)=92.487     E(VDW )=24.624     E(CDIH)=72.048     E(NOE )=40.847     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1610.739        E(kin)=774.994       temperature=966.529    |
 | Etotal =835.745    grad(E)=55.535     E(BOND)=223.343    E(ANGL)=383.002    |
 | E(IMPR)=104.425    E(VDW )=23.994     E(CDIH)=74.794     E(NOE )=26.187     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1609.628        E(kin)=808.872       temperature=1008.781   |
 | Etotal =800.756    grad(E)=58.727     E(BOND)=243.798    E(ANGL)=356.041    |
 | E(IMPR)=84.116     E(VDW )=28.633     E(CDIH)=54.899     E(NOE )=33.270     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1564.395        E(kin)=776.563       temperature=968.487    |
 | Etotal =787.831    grad(E)=58.215     E(BOND)=209.665    E(ANGL)=354.363    |
 | E(IMPR)=107.301    E(VDW )=33.285     E(CDIH)=64.522     E(NOE )=18.696     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1618.711        E(kin)=775.634       temperature=967.328    |
 | Etotal =843.078    grad(E)=57.085     E(BOND)=203.347    E(ANGL)=414.252    |
 | E(IMPR)=93.988     E(VDW )=30.970     E(CDIH)=56.743     E(NOE )=43.779     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1614.491        E(kin)=805.146       temperature=1004.134   |
 | Etotal =809.345    grad(E)=56.974     E(BOND)=214.777    E(ANGL)=374.004    |
 | E(IMPR)=93.652     E(VDW )=31.800     E(CDIH)=53.644     E(NOE )=41.467     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1603.411        E(kin)=801.750       temperature=999.898    |
 | Etotal =801.661    grad(E)=58.031     E(BOND)=215.233    E(ANGL)=398.681    |
 | E(IMPR)=68.518     E(VDW )=30.537     E(CDIH)=54.867     E(NOE )=33.825     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1585.480        E(kin)=774.168       temperature=965.500    |
 | Etotal =811.311    grad(E)=56.044     E(BOND)=252.763    E(ANGL)=348.100    |
 | E(IMPR)=80.584     E(VDW )=28.144     E(CDIH)=59.968     E(NOE )=41.753     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1587.978        E(kin)=856.510       temperature=1068.192   |
 | Etotal =731.468    grad(E)=53.074     E(BOND)=198.398    E(ANGL)=331.389    |
 | E(IMPR)=75.345     E(VDW )=30.144     E(CDIH)=70.544     E(NOE )=25.649     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1563.548        E(kin)=805.196       temperature=1004.195   |
 | Etotal =758.352    grad(E)=55.428     E(BOND)=210.063    E(ANGL)=340.907    |
 | E(IMPR)=75.052     E(VDW )=30.896     E(CDIH)=47.500     E(NOE )=53.933     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1571.228        E(kin)=789.539       temperature=984.669    |
 | Etotal =781.689    grad(E)=56.796     E(BOND)=230.835    E(ANGL)=339.225    |
 | E(IMPR)=69.057     E(VDW )=30.695     E(CDIH)=54.268     E(NOE )=57.608     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1605.781        E(kin)=816.522       temperature=1018.321   |
 | Etotal =789.259    grad(E)=58.048     E(BOND)=226.488    E(ANGL)=330.012    |
 | E(IMPR)=73.876     E(VDW )=27.446     E(CDIH)=50.791     E(NOE )=80.646     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1560.625        E(kin)=815.532       temperature=1017.087   |
 | Etotal =745.093    grad(E)=56.191     E(BOND)=204.856    E(ANGL)=335.669    |
 | E(IMPR)=76.539     E(VDW )=24.641     E(CDIH)=36.155     E(NOE )=67.234     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1581.383        E(kin)=801.214       temperature=999.230    |
 | Etotal =780.168    grad(E)=56.997     E(BOND)=212.795    E(ANGL)=366.537    |
 | E(IMPR)=77.118     E(VDW )=21.948     E(CDIH)=38.558     E(NOE )=63.213     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1585.880        E(kin)=795.392       temperature=991.969    |
 | Etotal =790.488    grad(E)=57.818     E(BOND)=197.908    E(ANGL)=405.982    |
 | E(IMPR)=77.119     E(VDW )=23.697     E(CDIH)=25.779     E(NOE )=60.003     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1565.155        E(kin)=797.601       temperature=994.723    |
 | Etotal =767.554    grad(E)=58.177     E(BOND)=202.005    E(ANGL)=380.504    |
 | E(IMPR)=73.898     E(VDW )=24.845     E(CDIH)=32.366     E(NOE )=53.935     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1570.834        E(kin)=822.183       temperature=1025.381   |
 | Etotal =748.652    grad(E)=58.493     E(BOND)=210.464    E(ANGL)=362.132    |
 | E(IMPR)=62.323     E(VDW )=25.548     E(CDIH)=35.348     E(NOE )=52.837     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1594.566        E(kin)=781.329       temperature=974.430    |
 | Etotal =813.237    grad(E)=57.075     E(BOND)=223.801    E(ANGL)=386.610    |
 | E(IMPR)=80.803     E(VDW )=26.142     E(CDIH)=24.646     E(NOE )=71.234     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1631.466        E(kin)=819.289       temperature=1021.772   |
 | Etotal =812.177    grad(E)=57.814     E(BOND)=213.482    E(ANGL)=393.594    |
 | E(IMPR)=93.339     E(VDW )=27.348     E(CDIH)=22.865     E(NOE )=61.549     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1643.855        E(kin)=817.419       temperature=1019.440   |
 | Etotal =826.436    grad(E)=58.566     E(BOND)=194.226    E(ANGL)=434.038    |
 | E(IMPR)=69.034     E(VDW )=26.830     E(CDIH)=37.837     E(NOE )=64.471     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1610.482        E(kin)=803.720       temperature=1002.356   |
 | Etotal =806.762    grad(E)=59.535     E(BOND)=218.758    E(ANGL)=414.219    |
 | E(IMPR)=77.689     E(VDW )=28.310     E(CDIH)=43.233     E(NOE )=24.552     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1586.541        E(kin)=808.257       temperature=1008.014   |
 | Etotal =778.284    grad(E)=59.739     E(BOND)=244.665    E(ANGL)=364.329    |
 | E(IMPR)=69.990     E(VDW )=32.524     E(CDIH)=45.869     E(NOE )=20.907     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1588.704        E(kin)=807.337       temperature=1006.866   |
 | Etotal =781.367    grad(E)=62.148     E(BOND)=221.561    E(ANGL)=351.481    |
 | E(IMPR)=78.527     E(VDW )=32.908     E(CDIH)=48.734     E(NOE )=48.156     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1559.008        E(kin)=785.510       temperature=979.645    |
 | Etotal =773.498    grad(E)=58.551     E(BOND)=229.773    E(ANGL)=336.573    |
 | E(IMPR)=84.231     E(VDW )=30.603     E(CDIH)=52.126     E(NOE )=40.192     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1550.782        E(kin)=806.019       temperature=1005.223   |
 | Etotal =744.762    grad(E)=57.953     E(BOND)=228.253    E(ANGL)=346.642    |
 | E(IMPR)=59.491     E(VDW )=29.516     E(CDIH)=35.534     E(NOE )=45.326     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1566.449        E(kin)=790.379       temperature=985.717    |
 | Etotal =776.070    grad(E)=60.210     E(BOND)=219.611    E(ANGL)=393.987    |
 | E(IMPR)=67.849     E(VDW )=30.046     E(CDIH)=30.561     E(NOE )=34.015     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1570.730        E(kin)=811.562       temperature=1012.135   |
 | Etotal =759.168    grad(E)=59.017     E(BOND)=226.870    E(ANGL)=337.920    |
 | E(IMPR)=84.227     E(VDW )=29.473     E(CDIH)=38.251     E(NOE )=42.427     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1615.063        E(kin)=751.676       temperature=937.448    |
 | Etotal =863.387    grad(E)=63.786     E(BOND)=257.796    E(ANGL)=413.870    |
 | E(IMPR)=82.508     E(VDW )=30.336     E(CDIH)=39.318     E(NOE )=39.560     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1601.596        E(kin)=816.192       temperature=1017.909   |
 | Etotal =785.405    grad(E)=61.214     E(BOND)=218.934    E(ANGL)=369.277    |
 | E(IMPR)=90.499     E(VDW )=32.703     E(CDIH)=38.040     E(NOE )=35.952     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1627.609        E(kin)=796.882       temperature=993.827    |
 | Etotal =830.726    grad(E)=62.828     E(BOND)=258.161    E(ANGL)=358.405    |
 | E(IMPR)=88.002     E(VDW )=32.462     E(CDIH)=38.695     E(NOE )=55.002     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1609.177        E(kin)=802.649       temperature=1001.020   |
 | Etotal =806.528    grad(E)=63.427     E(BOND)=227.212    E(ANGL)=385.618    |
 | E(IMPR)=86.826     E(VDW )=32.179     E(CDIH)=29.122     E(NOE )=45.570     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1603.046        E(kin)=795.146       temperature=991.662    |
 | Etotal =807.900    grad(E)=62.544     E(BOND)=235.997    E(ANGL)=366.069    |
 | E(IMPR)=106.730    E(VDW )=35.817     E(CDIH)=28.464     E(NOE )=34.822     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1580.448        E(kin)=764.266       temperature=953.151    |
 | Etotal =816.182    grad(E)=64.054     E(BOND)=263.882    E(ANGL)=381.593    |
 | E(IMPR)=82.244     E(VDW )=39.112     E(CDIH)=24.004     E(NOE )=25.346     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1574.311        E(kin)=811.114       temperature=1011.576   |
 | Etotal =763.198    grad(E)=63.248     E(BOND)=228.935    E(ANGL)=365.765    |
 | E(IMPR)=59.946     E(VDW )=46.009     E(CDIH)=37.955     E(NOE )=24.588     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1621.064        E(kin)=783.320       temperature=976.914    |
 | Etotal =837.744    grad(E)=63.128     E(BOND)=260.468    E(ANGL)=388.526    |
 | E(IMPR)=85.919     E(VDW )=51.226     E(CDIH)=32.695     E(NOE )=18.910     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1618.530        E(kin)=833.178       temperature=1039.093   |
 | Etotal =785.352    grad(E)=60.526     E(BOND)=236.452    E(ANGL)=370.847    |
 | E(IMPR)=63.191     E(VDW )=53.021     E(CDIH)=26.695     E(NOE )=35.147     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1640.925        E(kin)=799.344       temperature=996.898    |
 | Etotal =841.581    grad(E)=64.397     E(BOND)=258.682    E(ANGL)=386.105    |
 | E(IMPR)=83.732     E(VDW )=45.829     E(CDIH)=30.482     E(NOE )=36.751     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1619.068        E(kin)=793.863       temperature=990.062    |
 | Etotal =825.205    grad(E)=61.063     E(BOND)=256.459    E(ANGL)=368.986    |
 | E(IMPR)=89.882     E(VDW )=42.113     E(CDIH)=32.875     E(NOE )=34.890     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1629.344        E(kin)=846.358       temperature=1055.530   |
 | Etotal =782.986    grad(E)=61.838     E(BOND)=231.688    E(ANGL)=363.731    |
 | E(IMPR)=79.526     E(VDW )=35.548     E(CDIH)=32.783     E(NOE )=39.710     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1601.055        E(kin)=825.595       temperature=1029.636   |
 | Etotal =775.461    grad(E)=60.932     E(BOND)=221.220    E(ANGL)=366.828    |
 | E(IMPR)=83.810     E(VDW )=33.085     E(CDIH)=35.296     E(NOE )=35.223     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1609.016        E(kin)=816.252       temperature=1017.984   |
 | Etotal =792.764    grad(E)=61.964     E(BOND)=241.986    E(ANGL)=374.827    |
 | E(IMPR)=94.825     E(VDW )=31.973     E(CDIH)=24.648     E(NOE )=24.506     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1599.691        E(kin)=785.529       temperature=979.669    |
 | Etotal =814.162    grad(E)=60.886     E(BOND)=240.345    E(ANGL)=402.575    |
 | E(IMPR)=78.569     E(VDW )=28.993     E(CDIH)=37.626     E(NOE )=26.053     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1600.483        E(kin)=815.656       temperature=1017.241   |
 | Etotal =784.827    grad(E)=63.176     E(BOND)=245.330    E(ANGL)=360.955    |
 | E(IMPR)=86.062     E(VDW )=28.190     E(CDIH)=34.922     E(NOE )=29.368     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1607.936        E(kin)=802.324       temperature=1000.614   |
 | Etotal =805.612    grad(E)=61.849     E(BOND)=232.370    E(ANGL)=422.488    |
 | E(IMPR)=94.225     E(VDW )=25.196     E(CDIH)=18.042     E(NOE )=13.290     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1580.371        E(kin)=782.856       temperature=976.335    |
 | Etotal =797.515    grad(E)=60.265     E(BOND)=232.843    E(ANGL)=384.303    |
 | E(IMPR)=96.141     E(VDW )=27.434     E(CDIH)=27.081     E(NOE )=29.713     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1568.041        E(kin)=778.070       temperature=970.366    |
 | Etotal =789.971    grad(E)=58.970     E(BOND)=224.344    E(ANGL)=414.991    |
 | E(IMPR)=72.453     E(VDW )=26.041     E(CDIH)=27.906     E(NOE )=24.237     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1576.258        E(kin)=740.366       temperature=923.344    |
 | Etotal =835.892    grad(E)=63.166     E(BOND)=245.342    E(ANGL)=444.126    |
 | E(IMPR)=72.203     E(VDW )=22.102     E(CDIH)=20.050     E(NOE )=32.069     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1560.027        E(kin)=804.767       temperature=1003.660   |
 | Etotal =755.260    grad(E)=61.014     E(BOND)=239.571    E(ANGL)=375.765    |
 | E(IMPR)=72.264     E(VDW )=21.741     E(CDIH)=22.549     E(NOE )=23.370     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1523.303        E(kin)=796.457       temperature=993.297    |
 | Etotal =726.846    grad(E)=61.508     E(BOND)=252.877    E(ANGL)=334.178    |
 | E(IMPR)=82.180     E(VDW )=22.447     E(CDIH)=15.862     E(NOE )=19.302     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1528.835        E(kin)=791.010       temperature=986.504    |
 | Etotal =737.825    grad(E)=61.072     E(BOND)=231.415    E(ANGL)=369.314    |
 | E(IMPR)=76.136     E(VDW )=23.224     E(CDIH)=22.883     E(NOE )=14.852     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1526.032        E(kin)=784.099       temperature=977.885    |
 | Etotal =741.932    grad(E)=61.766     E(BOND)=276.976    E(ANGL)=300.684    |
 | E(IMPR)=82.015     E(VDW )=26.049     E(CDIH)=34.368     E(NOE )=21.840     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1577.393        E(kin)=765.284       temperature=954.421    |
 | Etotal =812.109    grad(E)=63.634     E(BOND)=253.167    E(ANGL)=370.786    |
 | E(IMPR)=89.248     E(VDW )=28.109     E(CDIH)=41.472     E(NOE )=29.326     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1572.143        E(kin)=803.990       temperature=1002.692   |
 | Etotal =768.153    grad(E)=61.685     E(BOND)=236.031    E(ANGL)=363.508    |
 | E(IMPR)=79.979     E(VDW )=28.557     E(CDIH)=34.034     E(NOE )=26.044     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1587.307        E(kin)=782.929       temperature=976.426    |
 | Etotal =804.378    grad(E)=61.336     E(BOND)=227.000    E(ANGL)=412.981    |
 | E(IMPR)=73.695     E(VDW )=30.154     E(CDIH)=24.226     E(NOE )=36.322     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1565.927        E(kin)=798.195       temperature=995.464    |
 | Etotal =767.732    grad(E)=59.473     E(BOND)=223.718    E(ANGL)=379.531    |
 | E(IMPR)=75.730     E(VDW )=28.156     E(CDIH)=27.273     E(NOE )=33.326     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1604.149        E(kin)=775.064       temperature=966.616    |
 | Etotal =829.085    grad(E)=63.560     E(BOND)=228.342    E(ANGL)=410.697    |
 | E(IMPR)=96.318     E(VDW )=26.297     E(CDIH)=41.846     E(NOE )=25.585     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1582.599        E(kin)=798.926       temperature=996.376    |
 | Etotal =783.673    grad(E)=60.312     E(BOND)=207.272    E(ANGL)=408.033    |
 | E(IMPR)=71.996     E(VDW )=26.002     E(CDIH)=41.145     E(NOE )=29.225     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1607.855        E(kin)=758.516       temperature=945.979    |
 | Etotal =849.339    grad(E)=62.712     E(BOND)=246.799    E(ANGL)=408.062    |
 | E(IMPR)=89.648     E(VDW )=26.749     E(CDIH)=52.184     E(NOE )=25.898     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1614.698        E(kin)=814.112       temperature=1015.315   |
 | Etotal =800.586    grad(E)=63.055     E(BOND)=233.621    E(ANGL)=385.464    |
 | E(IMPR)=84.301     E(VDW )=22.618     E(CDIH)=61.441     E(NOE )=13.142     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1609.097        E(kin)=825.162       temperature=1029.097   |
 | Etotal =783.935    grad(E)=60.871     E(BOND)=227.712    E(ANGL)=365.208    |
 | E(IMPR)=90.209     E(VDW )=21.340     E(CDIH)=62.688     E(NOE )=16.777     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1579.811        E(kin)=830.620       temperature=1035.903   |
 | Etotal =749.192    grad(E)=60.944     E(BOND)=233.244    E(ANGL)=366.054    |
 | E(IMPR)=60.656     E(VDW )=21.034     E(CDIH)=44.932     E(NOE )=23.271     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1616.148        E(kin)=801.152       temperature=999.153    |
 | Etotal =814.996    grad(E)=61.898     E(BOND)=242.772    E(ANGL)=403.227    |
 | E(IMPR)=75.467     E(VDW )=22.410     E(CDIH)=44.350     E(NOE )=26.770     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1632.282        E(kin)=793.368       temperature=989.445    |
 | Etotal =838.914    grad(E)=63.061     E(BOND)=236.750    E(ANGL)=391.791    |
 | E(IMPR)=95.410     E(VDW )=23.307     E(CDIH)=56.125     E(NOE )=35.532     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1589.218        E(kin)=821.651       temperature=1024.718   |
 | Etotal =767.567    grad(E)=61.205     E(BOND)=236.248    E(ANGL)=353.088    |
 | E(IMPR)=78.032     E(VDW )=21.630     E(CDIH)=51.968     E(NOE )=26.602     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1598.876        E(kin)=769.241       temperature=959.355    |
 | Etotal =829.635    grad(E)=64.407     E(BOND)=268.421    E(ANGL)=383.473    |
 | E(IMPR)=93.643     E(VDW )=20.041     E(CDIH)=50.015     E(NOE )=14.042     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1597.135        E(kin)=809.213       temperature=1009.206   |
 | Etotal =787.922    grad(E)=64.161     E(BOND)=266.736    E(ANGL)=359.226    |
 | E(IMPR)=83.124     E(VDW )=20.761     E(CDIH)=38.410     E(NOE )=19.665     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1602.777        E(kin)=794.745       temperature=991.161    |
 | Etotal =808.033    grad(E)=66.619     E(BOND)=284.541    E(ANGL)=357.295    |
 | E(IMPR)=87.443     E(VDW )=19.262     E(CDIH)=36.509     E(NOE )=22.983     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1629.782        E(kin)=821.127       temperature=1024.064   |
 | Etotal =808.655    grad(E)=63.659     E(BOND)=242.501    E(ANGL)=388.038    |
 | E(IMPR)=81.723     E(VDW )=18.540     E(CDIH)=44.181     E(NOE )=33.672     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1634.092        E(kin)=805.194       temperature=1004.194   |
 | Etotal =828.898    grad(E)=65.141     E(BOND)=273.225    E(ANGL)=397.975    |
 | E(IMPR)=68.169     E(VDW )=20.532     E(CDIH)=41.631     E(NOE )=27.366     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1598.058        E(kin)=775.890       temperature=967.648    |
 | Etotal =822.168    grad(E)=62.095     E(BOND)=264.254    E(ANGL)=393.234    |
 | E(IMPR)=75.352     E(VDW )=23.230     E(CDIH)=46.732     E(NOE )=19.364     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1634.922        E(kin)=819.194       temperature=1021.654   |
 | Etotal =815.728    grad(E)=62.843     E(BOND)=234.139    E(ANGL)=394.895    |
 | E(IMPR)=91.239     E(VDW )=25.460     E(CDIH)=51.074     E(NOE )=18.921     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1640.840        E(kin)=819.495       temperature=1022.029   |
 | Etotal =821.345    grad(E)=62.272     E(BOND)=255.089    E(ANGL)=368.039    |
 | E(IMPR)=91.721     E(VDW )=27.419     E(CDIH)=46.668     E(NOE )=32.409     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1592.866        E(kin)=800.644       temperature=998.519    |
 | Etotal =792.222    grad(E)=63.925     E(BOND)=257.290    E(ANGL)=379.766    |
 | E(IMPR)=75.751     E(VDW )=24.610     E(CDIH)=40.105     E(NOE )=14.700     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1630.113        E(kin)=835.375       temperature=1041.834   |
 | Etotal =794.738    grad(E)=63.598     E(BOND)=246.526    E(ANGL)=381.463    |
 | E(IMPR)=70.829     E(VDW )=22.592     E(CDIH)=53.902     E(NOE )=19.425     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1613.958        E(kin)=809.156       temperature=1009.135   |
 | Etotal =804.802    grad(E)=61.145     E(BOND)=236.932    E(ANGL)=388.473    |
 | E(IMPR)=90.597     E(VDW )=21.739     E(CDIH)=42.924     E(NOE )=24.137     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1608.857        E(kin)=834.124       temperature=1040.274   |
 | Etotal =774.733    grad(E)=62.399     E(BOND)=232.393    E(ANGL)=381.493    |
 | E(IMPR)=81.849     E(VDW )=22.449     E(CDIH)=32.728     E(NOE )=23.822     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1579.510        E(kin)=789.767       temperature=984.954    |
 | Etotal =789.743    grad(E)=61.096     E(BOND)=260.682    E(ANGL)=365.777    |
 | E(IMPR)=73.646     E(VDW )=23.443     E(CDIH)=44.199     E(NOE )=21.996     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1630.974        E(kin)=825.850       temperature=1029.954   |
 | Etotal =805.124    grad(E)=63.147     E(BOND)=249.988    E(ANGL)=361.615    |
 | E(IMPR)=91.186     E(VDW )=23.374     E(CDIH)=51.735     E(NOE )=27.227     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1595.838        E(kin)=793.689       temperature=989.845    |
 | Etotal =802.150    grad(E)=64.661     E(BOND)=235.649    E(ANGL)=409.163    |
 | E(IMPR)=83.410     E(VDW )=23.417     E(CDIH)=31.112     E(NOE )=19.399     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1607.372        E(kin)=854.399       temperature=1065.559   |
 | Etotal =752.973    grad(E)=60.615     E(BOND)=226.479    E(ANGL)=354.168    |
 | E(IMPR)=87.001     E(VDW )=22.780     E(CDIH)=37.711     E(NOE )=24.835     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1610.733        E(kin)=750.369       temperature=935.819    |
 | Etotal =860.364    grad(E)=65.283     E(BOND)=257.040    E(ANGL)=441.077    |
 | E(IMPR)=71.690     E(VDW )=22.460     E(CDIH)=51.140     E(NOE )=16.957     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1604.065        E(kin)=855.277       temperature=1066.654   |
 | Etotal =748.788    grad(E)=60.568     E(BOND)=224.180    E(ANGL)=353.862    |
 | E(IMPR)=71.939     E(VDW )=22.855     E(CDIH)=42.113     E(NOE )=33.840     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1614.787        E(kin)=801.279       temperature=999.311    |
 | Etotal =813.508    grad(E)=64.539     E(BOND)=255.758    E(ANGL)=397.961    |
 | E(IMPR)=85.926     E(VDW )=21.775     E(CDIH)=37.514     E(NOE )=14.574     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1599.356        E(kin)=826.059       temperature=1030.215   |
 | Etotal =773.297    grad(E)=63.001     E(BOND)=277.120    E(ANGL)=350.631    |
 | E(IMPR)=74.549     E(VDW )=22.045     E(CDIH)=30.983     E(NOE )=17.968     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1578.528        E(kin)=806.064       temperature=1005.279   |
 | Etotal =772.464    grad(E)=63.072     E(BOND)=261.312    E(ANGL)=336.436    |
 | E(IMPR)=85.340     E(VDW )=22.533     E(CDIH)=29.669     E(NOE )=37.174     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1600.242        E(kin)=828.356       temperature=1033.079   |
 | Etotal =771.887    grad(E)=63.662     E(BOND)=273.597    E(ANGL)=351.848    |
 | E(IMPR)=77.960     E(VDW )=22.150     E(CDIH)=31.852     E(NOE )=14.478     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1623.442        E(kin)=858.719       temperature=1070.946   |
 | Etotal =764.723    grad(E)=61.798     E(BOND)=280.471    E(ANGL)=343.207    |
 | E(IMPR)=70.350     E(VDW )=22.505     E(CDIH)=33.321     E(NOE )=14.869     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1603.262        E(kin)=785.247       temperature=979.316    |
 | Etotal =818.015    grad(E)=65.761     E(BOND)=253.704    E(ANGL)=405.324    |
 | E(IMPR)=81.526     E(VDW )=24.147     E(CDIH)=27.148     E(NOE )=26.166     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1571.597        E(kin)=815.770       temperature=1017.383   |
 | Etotal =755.828    grad(E)=61.986     E(BOND)=259.370    E(ANGL)=362.659    |
 | E(IMPR)=69.117     E(VDW )=23.744     E(CDIH)=22.775     E(NOE )=18.161     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1584.228        E(kin)=788.327       temperature=983.158    |
 | Etotal =795.902    grad(E)=66.150     E(BOND)=258.103    E(ANGL)=375.981    |
 | E(IMPR)=94.448     E(VDW )=22.801     E(CDIH)=22.982     E(NOE )=21.587     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1587.308        E(kin)=783.130       temperature=976.677    |
 | Etotal =804.178    grad(E)=63.249     E(BOND)=261.944    E(ANGL)=396.941    |
 | E(IMPR)=82.336     E(VDW )=21.858     E(CDIH)=22.565     E(NOE )=18.534     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1571.926        E(kin)=820.790       temperature=1023.644   |
 | Etotal =751.136    grad(E)=64.840     E(BOND)=255.801    E(ANGL)=344.869    |
 | E(IMPR)=83.782     E(VDW )=21.042     E(CDIH)=25.055     E(NOE )=20.587     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1589.559        E(kin)=816.063       temperature=1017.749   |
 | Etotal =773.496    grad(E)=65.674     E(BOND)=261.869    E(ANGL)=380.278    |
 | E(IMPR)=79.240     E(VDW )=18.563     E(CDIH)=20.859     E(NOE )=12.686     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1595.277        E(kin)=837.373       temperature=1044.325   |
 | Etotal =757.904    grad(E)=62.750     E(BOND)=256.685    E(ANGL)=342.483    |
 | E(IMPR)=84.237     E(VDW )=18.060     E(CDIH)=32.879     E(NOE )=23.559     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1589.198        E(kin)=847.627       temperature=1057.114   |
 | Etotal =741.570    grad(E)=65.415     E(BOND)=240.999    E(ANGL)=373.669    |
 | E(IMPR)=65.315     E(VDW )=16.453     E(CDIH)=29.466     E(NOE )=15.667     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1588.306        E(kin)=779.527       temperature=972.184    |
 | Etotal =808.778    grad(E)=64.496     E(BOND)=264.342    E(ANGL)=409.811    |
 | E(IMPR)=66.751     E(VDW )=14.798     E(CDIH)=26.761     E(NOE )=26.315     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1604.416        E(kin)=811.783       temperature=1012.411   |
 | Etotal =792.633    grad(E)=63.452     E(BOND)=246.454    E(ANGL)=368.506    |
 | E(IMPR)=97.406     E(VDW )=15.397     E(CDIH)=30.530     E(NOE )=34.340     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1609.912        E(kin)=798.996       temperature=996.464    |
 | Etotal =810.915    grad(E)=65.255     E(BOND)=273.209    E(ANGL)=364.917    |
 | E(IMPR)=91.368     E(VDW )=18.428     E(CDIH)=43.660     E(NOE )=19.333     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1604.737        E(kin)=775.620       temperature=967.311    |
 | Etotal =829.117    grad(E)=65.819     E(BOND)=281.074    E(ANGL)=384.480    |
 | E(IMPR)=92.096     E(VDW )=20.440     E(CDIH)=36.417     E(NOE )=14.610     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1587.017        E(kin)=790.755       temperature=986.186    |
 | Etotal =796.262    grad(E)=62.865     E(BOND)=254.556    E(ANGL)=383.834    |
 | E(IMPR)=81.775     E(VDW )=22.581     E(CDIH)=29.663     E(NOE )=23.853     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1633.619        E(kin)=812.426       temperature=1013.213   |
 | Etotal =821.193    grad(E)=64.972     E(BOND)=266.486    E(ANGL)=390.731    |
 | E(IMPR)=103.063    E(VDW )=26.172     E(CDIH)=20.237     E(NOE )=14.502     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1594.589        E(kin)=776.545       temperature=968.464    |
 | Etotal =818.044    grad(E)=64.775     E(BOND)=237.542    E(ANGL)=418.340    |
 | E(IMPR)=88.499     E(VDW )=27.063     E(CDIH)=23.084     E(NOE )=23.516     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1633.341        E(kin)=797.826       temperature=995.005    |
 | Etotal =835.514    grad(E)=66.064     E(BOND)=256.554    E(ANGL)=416.080    |
 | E(IMPR)=80.178     E(VDW )=27.931     E(CDIH)=26.021     E(NOE )=28.750     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1615.826        E(kin)=833.631       temperature=1039.659   |
 | Etotal =782.194    grad(E)=64.208     E(BOND)=243.013    E(ANGL)=372.738    |
 | E(IMPR)=99.450     E(VDW )=27.779     E(CDIH)=16.958     E(NOE )=22.257     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1587.601        E(kin)=812.677       temperature=1013.526   |
 | Etotal =774.924    grad(E)=65.504     E(BOND)=268.316    E(ANGL)=347.719    |
 | E(IMPR)=93.805     E(VDW )=26.260     E(CDIH)=19.218     E(NOE )=19.605     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1595.811        E(kin)=820.717       temperature=1023.553   |
 | Etotal =775.093    grad(E)=67.632     E(BOND)=280.809    E(ANGL)=362.153    |
 | E(IMPR)=77.044     E(VDW )=27.623     E(CDIH)=13.975     E(NOE )=13.489     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1570.802        E(kin)=788.414       temperature=983.267    |
 | Etotal =782.388    grad(E)=67.997     E(BOND)=259.670    E(ANGL)=365.569    |
 | E(IMPR)=86.788     E(VDW )=26.875     E(CDIH)=21.775     E(NOE )=21.710     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1583.025        E(kin)=790.667       temperature=986.077    |
 | Etotal =792.358    grad(E)=65.172     E(BOND)=265.941    E(ANGL)=369.823    |
 | E(IMPR)=70.281     E(VDW )=26.311     E(CDIH)=26.513     E(NOE )=33.490     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1627.509        E(kin)=800.498       temperature=998.337    |
 | Etotal =827.011    grad(E)=67.173     E(BOND)=281.266    E(ANGL)=384.605    |
 | E(IMPR)=82.857     E(VDW )=27.085     E(CDIH)=18.420     E(NOE )=32.777     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1600.095        E(kin)=787.879       temperature=982.599    |
 | Etotal =812.216    grad(E)=65.985     E(BOND)=273.820    E(ANGL)=380.402    |
 | E(IMPR)=75.722     E(VDW )=26.582     E(CDIH)=21.813     E(NOE )=33.878     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1621.802        E(kin)=820.348       temperature=1023.093   |
 | Etotal =801.454    grad(E)=67.304     E(BOND)=268.956    E(ANGL)=373.509    |
 | E(IMPR)=81.344     E(VDW )=27.880     E(CDIH)=19.296     E(NOE )=30.469     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1605.801        E(kin)=784.765       temperature=978.715    |
 | Etotal =821.036    grad(E)=67.683     E(BOND)=266.625    E(ANGL)=398.438    |
 | E(IMPR)=86.840     E(VDW )=29.260     E(CDIH)=14.160     E(NOE )=25.713     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1604.305        E(kin)=784.834       temperature=978.801    |
 | Etotal =819.471    grad(E)=68.745     E(BOND)=274.908    E(ANGL)=417.799    |
 | E(IMPR)=64.913     E(VDW )=30.466     E(CDIH)=14.055     E(NOE )=17.329     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1619.022        E(kin)=797.919       temperature=995.121    |
 | Etotal =821.103    grad(E)=67.587     E(BOND)=278.097    E(ANGL)=379.432    |
 | E(IMPR)=76.635     E(VDW )=32.071     E(CDIH)=25.568     E(NOE )=29.300     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1598.100        E(kin)=811.193       temperature=1011.675   |
 | Etotal =786.907    grad(E)=65.846     E(BOND)=261.864    E(ANGL)=381.647    |
 | E(IMPR)=83.801     E(VDW )=32.640     E(CDIH)=17.412     E(NOE )=9.542      |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1634.896        E(kin)=807.027       temperature=1006.479   |
 | Etotal =827.869    grad(E)=67.962     E(BOND)=310.003    E(ANGL)=350.013    |
 | E(IMPR)=93.435     E(VDW )=31.612     E(CDIH)=19.772     E(NOE )=23.034     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1610.162        E(kin)=803.068       temperature=1001.542   |
 | Etotal =807.094    grad(E)=66.224     E(BOND)=273.030    E(ANGL)=388.765    |
 | E(IMPR)=64.216     E(VDW )=29.265     E(CDIH)=25.258     E(NOE )=26.560     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1630.340        E(kin)=883.618       temperature=1102.000   |
 | Etotal =746.722    grad(E)=62.212     E(BOND)=247.359    E(ANGL)=363.279    |
 | E(IMPR)=61.253     E(VDW )=27.132     E(CDIH)=30.017     E(NOE )=17.682     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1617.132        E(kin)=785.228       temperature=979.293    |
 | Etotal =831.903    grad(E)=66.201     E(BOND)=276.145    E(ANGL)=386.934    |
 | E(IMPR)=89.770     E(VDW )=26.110     E(CDIH)=27.180     E(NOE )=25.765     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1643.897        E(kin)=744.100       temperature=928.000    |
 | Etotal =899.797    grad(E)=69.849     E(BOND)=314.056    E(ANGL)=421.373    |
 | E(IMPR)=80.321     E(VDW )=26.184     E(CDIH)=39.868     E(NOE )=17.995     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1617.831        E(kin)=802.291       temperature=1000.572   |
 | Etotal =815.540    grad(E)=65.044     E(BOND)=267.564    E(ANGL)=397.175    |
 | E(IMPR)=66.394     E(VDW )=22.934     E(CDIH)=39.318     E(NOE )=22.155     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1623.162        E(kin)=797.600       temperature=994.723    |
 | Etotal =825.562    grad(E)=65.216     E(BOND)=277.197    E(ANGL)=380.107    |
 | E(IMPR)=92.466     E(VDW )=21.931     E(CDIH)=36.692     E(NOE )=17.168     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1637.740        E(kin)=794.409       temperature=990.743    |
 | Etotal =843.331    grad(E)=67.763     E(BOND)=272.530    E(ANGL)=405.736    |
 | E(IMPR)=94.518     E(VDW )=20.870     E(CDIH)=36.028     E(NOE )=13.650     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1621.598        E(kin)=795.300       temperature=991.854    |
 | Etotal =826.297    grad(E)=64.980     E(BOND)=258.859    E(ANGL)=396.160    |
 | E(IMPR)=95.015     E(VDW )=23.731     E(CDIH)=36.359     E(NOE )=16.173     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1648.683        E(kin)=793.399       temperature=989.484    |
 | Etotal =855.283    grad(E)=65.716     E(BOND)=295.388    E(ANGL)=376.031    |
 | E(IMPR)=101.521    E(VDW )=24.263     E(CDIH)=38.243     E(NOE )=19.836     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1644.395        E(kin)=784.089       temperature=977.873    |
 | Etotal =860.306    grad(E)=68.150     E(BOND)=254.678    E(ANGL)=437.149    |
 | E(IMPR)=85.764     E(VDW )=26.029     E(CDIH)=34.021     E(NOE )=22.665     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1629.722        E(kin)=805.495       temperature=1004.568   |
 | Etotal =824.228    grad(E)=62.740     E(BOND)=280.223    E(ANGL)=383.168    |
 | E(IMPR)=76.804     E(VDW )=24.448     E(CDIH)=30.969     E(NOE )=28.617     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1653.365        E(kin)=806.837       temperature=1006.243   |
 | Etotal =846.528    grad(E)=65.934     E(BOND)=278.897    E(ANGL)=395.542    |
 | E(IMPR)=77.470     E(VDW )=25.459     E(CDIH)=38.186     E(NOE )=30.973     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1648.866        E(kin)=769.664       temperature=959.882    |
 | Etotal =879.202    grad(E)=66.980     E(BOND)=281.355    E(ANGL)=422.336    |
 | E(IMPR)=73.650     E(VDW )=25.208     E(CDIH)=34.205     E(NOE )=42.449     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1651.722        E(kin)=798.485       temperature=995.826    |
 | Etotal =853.237    grad(E)=65.706     E(BOND)=270.493    E(ANGL)=416.142    |
 | E(IMPR)=78.409     E(VDW )=25.387     E(CDIH)=29.421     E(NOE )=33.386     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1621.574        E(kin)=859.068       temperature=1071.383   |
 | Etotal =762.506    grad(E)=64.836     E(BOND)=261.163    E(ANGL)=349.682    |
 | E(IMPR)=70.068     E(VDW )=24.952     E(CDIH)=28.278     E(NOE )=28.363     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1616.954        E(kin)=807.904       temperature=1007.573   |
 | Etotal =809.050    grad(E)=68.440     E(BOND)=253.744    E(ANGL)=392.246    |
 | E(IMPR)=79.373     E(VDW )=23.827     E(CDIH)=25.391     E(NOE )=34.469     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1601.060        E(kin)=803.881       temperature=1002.556   |
 | Etotal =797.179    grad(E)=66.731     E(BOND)=298.302    E(ANGL)=354.326    |
 | E(IMPR)=71.636     E(VDW )=23.428     E(CDIH)=28.491     E(NOE )=20.995     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1606.378        E(kin)=840.174       temperature=1047.819   |
 | Etotal =766.204    grad(E)=63.327     E(BOND)=245.859    E(ANGL)=381.710    |
 | E(IMPR)=75.923     E(VDW )=23.647     E(CDIH)=26.278     E(NOE )=12.786     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1607.121        E(kin)=797.152       temperature=994.164    |
 | Etotal =809.969    grad(E)=67.664     E(BOND)=265.670    E(ANGL)=393.119    |
 | E(IMPR)=82.805     E(VDW )=23.839     E(CDIH)=27.934     E(NOE )=16.602     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1597.069        E(kin)=840.865       temperature=1048.680   |
 | Etotal =756.205    grad(E)=63.086     E(BOND)=244.724    E(ANGL)=361.382    |
 | E(IMPR)=81.043     E(VDW )=23.595     E(CDIH)=26.141     E(NOE )=19.319     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1593.992        E(kin)=803.644       temperature=1002.260   |
 | Etotal =790.348    grad(E)=64.766     E(BOND)=229.097    E(ANGL)=418.711    |
 | E(IMPR)=84.637     E(VDW )=19.409     E(CDIH)=22.251     E(NOE )=16.242     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1601.722        E(kin)=807.438       temperature=1006.992   |
 | Etotal =794.284    grad(E)=64.947     E(BOND)=276.478    E(ANGL)=383.013    |
 | E(IMPR)=67.595     E(VDW )=17.602     E(CDIH)=31.860     E(NOE )=17.735     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1602.732        E(kin)=814.386       temperature=1015.657   |
 | Etotal =788.346    grad(E)=63.990     E(BOND)=233.159    E(ANGL)=400.449    |
 | E(IMPR)=76.888     E(VDW )=15.766     E(CDIH)=31.368     E(NOE )=30.716     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1606.359        E(kin)=837.615       temperature=1044.627   |
 | Etotal =768.744    grad(E)=62.059     E(BOND)=249.443    E(ANGL)=373.170    |
 | E(IMPR)=85.720     E(VDW )=16.256     E(CDIH)=21.782     E(NOE )=22.374     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1613.383        E(kin)=813.839       temperature=1014.975   |
 | Etotal =799.544    grad(E)=63.635     E(BOND)=259.426    E(ANGL)=392.521    |
 | E(IMPR)=76.361     E(VDW )=17.253     E(CDIH)=25.997     E(NOE )=27.985     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1598.538        E(kin)=751.831       temperature=937.641    |
 | Etotal =846.708    grad(E)=66.201     E(BOND)=258.627    E(ANGL)=434.050    |
 | E(IMPR)=83.033     E(VDW )=18.297     E(CDIH)=25.314     E(NOE )=27.388     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1606.165        E(kin)=791.397       temperature=986.987    |
 | Etotal =814.768    grad(E)=65.953     E(BOND)=286.109    E(ANGL)=398.388    |
 | E(IMPR)=69.207     E(VDW )=17.987     E(CDIH)=21.249     E(NOE )=21.827     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1612.380        E(kin)=779.854       temperature=972.591    |
 | Etotal =832.526    grad(E)=64.220     E(BOND)=280.950    E(ANGL)=403.879    |
 | E(IMPR)=90.852     E(VDW )=19.967     E(CDIH)=25.999     E(NOE )=10.879     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1626.997        E(kin)=835.925       temperature=1042.519   |
 | Etotal =791.072    grad(E)=64.637     E(BOND)=260.381    E(ANGL)=388.974    |
 | E(IMPR)=74.133     E(VDW )=19.240     E(CDIH)=30.611     E(NOE )=17.732     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1597.379        E(kin)=818.621       temperature=1020.939   |
 | Etotal =778.757    grad(E)=64.892     E(BOND)=240.985    E(ANGL)=385.688    |
 | E(IMPR)=92.995     E(VDW )=19.389     E(CDIH)=18.176     E(NOE )=21.525     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1596.319        E(kin)=764.469       temperature=953.403    |
 | Etotal =831.850    grad(E)=67.051     E(BOND)=256.379    E(ANGL)=427.218    |
 | E(IMPR)=88.876     E(VDW )=19.653     E(CDIH)=17.983     E(NOE )=21.741     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1599.283        E(kin)=807.093       temperature=1006.562   |
 | Etotal =792.189    grad(E)=65.093     E(BOND)=227.847    E(ANGL)=418.594    |
 | E(IMPR)=79.389     E(VDW )=22.651     E(CDIH)=17.617     E(NOE )=26.092     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1625.353        E(kin)=870.848       temperature=1086.073   |
 | Etotal =754.505    grad(E)=60.122     E(BOND)=224.114    E(ANGL)=352.618    |
 | E(IMPR)=85.442     E(VDW )=24.788     E(CDIH)=40.542     E(NOE )=27.001     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1614.590        E(kin)=823.667       temperature=1027.232   |
 | Etotal =790.923    grad(E)=63.500     E(BOND)=241.260    E(ANGL)=384.758    |
 | E(IMPR)=81.635     E(VDW )=24.939     E(CDIH)=35.511     E(NOE )=22.820     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1613.725        E(kin)=790.394       temperature=985.736    |
 | Etotal =823.331    grad(E)=66.917     E(BOND)=279.519    E(ANGL)=401.387    |
 | E(IMPR)=73.134     E(VDW )=24.976     E(CDIH)=30.258     E(NOE )=14.057     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1605.760        E(kin)=814.887       temperature=1016.283   |
 | Etotal =790.872    grad(E)=63.749     E(BOND)=253.078    E(ANGL)=388.039    |
 | E(IMPR)=77.300     E(VDW )=24.149     E(CDIH)=28.058     E(NOE )=20.247     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1636.225        E(kin)=789.919       temperature=985.143    |
 | Etotal =846.307    grad(E)=68.126     E(BOND)=272.061    E(ANGL)=401.582    |
 | E(IMPR)=103.560    E(VDW )=22.881     E(CDIH)=18.652     E(NOE )=27.570     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1586.573        E(kin)=836.182       temperature=1042.840   |
 | Etotal =750.391    grad(E)=60.081     E(BOND)=228.490    E(ANGL)=383.578    |
 | E(IMPR)=66.039     E(VDW )=23.979     E(CDIH)=25.216     E(NOE )=23.090     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1586.806        E(kin)=832.053       temperature=1037.691   |
 | Etotal =754.752    grad(E)=61.901     E(BOND)=214.573    E(ANGL)=379.102    |
 | E(IMPR)=80.272     E(VDW )=23.764     E(CDIH)=21.929     E(NOE )=35.113     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1590.635        E(kin)=805.649       temperature=1004.761   |
 | Etotal =784.985    grad(E)=66.669     E(BOND)=271.893    E(ANGL)=375.516    |
 | E(IMPR)=74.862     E(VDW )=22.295     E(CDIH)=17.143     E(NOE )=23.277     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1578.230        E(kin)=822.112       temperature=1025.292   |
 | Etotal =756.118    grad(E)=65.079     E(BOND)=245.860    E(ANGL)=380.616    |
 | E(IMPR)=59.007     E(VDW )=19.622     E(CDIH)=13.933     E(NOE )=37.080     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1585.728        E(kin)=798.319       temperature=995.620    |
 | Etotal =787.409    grad(E)=61.679     E(BOND)=233.737    E(ANGL)=414.065    |
 | E(IMPR)=73.112     E(VDW )=18.960     E(CDIH)=15.797     E(NOE )=31.738     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1583.443        E(kin)=825.107       temperature=1029.028   |
 | Etotal =758.336    grad(E)=63.893     E(BOND)=252.991    E(ANGL)=367.547    |
 | E(IMPR)=67.470     E(VDW )=19.457     E(CDIH)=15.313     E(NOE )=35.558     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1569.398        E(kin)=828.661       temperature=1033.460   |
 | Etotal =740.737    grad(E)=63.426     E(BOND)=253.850    E(ANGL)=357.927    |
 | E(IMPR)=73.215     E(VDW )=19.648     E(CDIH)=15.215     E(NOE )=20.882     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1582.103        E(kin)=796.949       temperature=993.911    |
 | Etotal =785.154    grad(E)=65.552     E(BOND)=250.952    E(ANGL)=383.909    |
 | E(IMPR)=98.587     E(VDW )=18.629     E(CDIH)=17.201     E(NOE )=15.876     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1577.465        E(kin)=778.073       temperature=970.370    |
 | Etotal =799.391    grad(E)=64.696     E(BOND)=252.923    E(ANGL)=418.735    |
 | E(IMPR)=78.261     E(VDW )=19.508     E(CDIH)=15.980     E(NOE )=13.985     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1591.461        E(kin)=793.866       temperature=990.066    |
 | Etotal =797.595    grad(E)=66.619     E(BOND)=281.344    E(ANGL)=382.904    |
 | E(IMPR)=84.040     E(VDW )=21.816     E(CDIH)=15.575     E(NOE )=11.916     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1588.151        E(kin)=802.383       temperature=1000.688   |
 | Etotal =785.767    grad(E)=65.701     E(BOND)=254.785    E(ANGL)=374.103    |
 | E(IMPR)=83.938     E(VDW )=23.112     E(CDIH)=25.400     E(NOE )=24.430     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1620.924        E(kin)=757.979       temperature=945.309    |
 | Etotal =862.946    grad(E)=69.946     E(BOND)=308.275    E(ANGL)=393.262    |
 | E(IMPR)=98.752     E(VDW )=23.961     E(CDIH)=32.755     E(NOE )=5.941      |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1594.643        E(kin)=813.362       temperature=1014.380   |
 | Etotal =781.281    grad(E)=65.590     E(BOND)=254.157    E(ANGL)=377.841    |
 | E(IMPR)=99.254     E(VDW )=23.588     E(CDIH)=14.561     E(NOE )=11.879     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1594.616        E(kin)=784.661       temperature=978.586    |
 | Etotal =809.955    grad(E)=65.799     E(BOND)=264.463    E(ANGL)=394.381    |
 | E(IMPR)=85.959     E(VDW )=22.781     E(CDIH)=19.558     E(NOE )=22.813     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1609.139        E(kin)=833.726       temperature=1039.777   |
 | Etotal =775.413    grad(E)=65.423     E(BOND)=247.260    E(ANGL)=390.845    |
 | E(IMPR)=60.672     E(VDW )=24.831     E(CDIH)=27.240     E(NOE )=24.566     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1586.396        E(kin)=786.503       temperature=980.883    |
 | Etotal =799.893    grad(E)=63.988     E(BOND)=238.105    E(ANGL)=398.574    |
 | E(IMPR)=98.523     E(VDW )=25.237     E(CDIH)=14.787     E(NOE )=24.667     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1613.569        E(kin)=817.317       temperature=1019.313   |
 | Etotal =796.252    grad(E)=68.929     E(BOND)=310.725    E(ANGL)=347.588    |
 | E(IMPR)=79.924     E(VDW )=26.422     E(CDIH)=13.386     E(NOE )=18.208     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1610.886        E(kin)=729.061       temperature=909.245    |
 | Etotal =881.824    grad(E)=71.614     E(BOND)=298.992    E(ANGL)=423.631    |
 | E(IMPR)=93.591     E(VDW )=27.117     E(CDIH)=20.099     E(NOE )=18.395     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1637.180        E(kin)=818.879       temperature=1021.261   |
 | Etotal =818.301    grad(E)=66.562     E(BOND)=269.883    E(ANGL)=390.980    |
 | E(IMPR)=91.277     E(VDW )=29.682     E(CDIH)=22.769     E(NOE )=13.710     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1615.610        E(kin)=819.666       temperature=1022.242   |
 | Etotal =795.944    grad(E)=66.971     E(BOND)=256.784    E(ANGL)=389.801    |
 | E(IMPR)=82.629     E(VDW )=28.895     E(CDIH)=18.155     E(NOE )=19.680     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1632.743        E(kin)=814.398       temperature=1015.672   |
 | Etotal =818.345    grad(E)=70.196     E(BOND)=303.604    E(ANGL)=376.258    |
 | E(IMPR)=73.818     E(VDW )=28.406     E(CDIH)=23.781     E(NOE )=12.477     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1619.110        E(kin)=779.799       temperature=972.522    |
 | Etotal =839.311    grad(E)=65.788     E(BOND)=285.835    E(ANGL)=383.887    |
 | E(IMPR)=89.821     E(VDW )=27.524     E(CDIH)=30.464     E(NOE )=21.778     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1623.099        E(kin)=822.211       temperature=1025.416   |
 | Etotal =800.888    grad(E)=67.373     E(BOND)=281.467    E(ANGL)=364.038    |
 | E(IMPR)=69.710     E(VDW )=25.840     E(CDIH)=27.343     E(NOE )=32.490     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1615.683        E(kin)=841.137       temperature=1049.020   |
 | Etotal =774.546    grad(E)=65.691     E(BOND)=259.969    E(ANGL)=364.242    |
 | E(IMPR)=83.008     E(VDW )=22.074     E(CDIH)=30.721     E(NOE )=14.532     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1624.593        E(kin)=784.558       temperature=978.458    |
 | Etotal =840.035    grad(E)=64.545     E(BOND)=239.338    E(ANGL)=431.372    |
 | E(IMPR)=93.888     E(VDW )=20.533     E(CDIH)=31.117     E(NOE )=23.787     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1599.467        E(kin)=827.186       temperature=1031.621   |
 | Etotal =772.281    grad(E)=66.269     E(BOND)=273.718    E(ANGL)=345.171    |
 | E(IMPR)=87.046     E(VDW )=18.820     E(CDIH)=30.597     E(NOE )=16.928     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1600.741        E(kin)=816.596       temperature=1018.413   |
 | Etotal =784.145    grad(E)=64.078     E(BOND)=246.309    E(ANGL)=379.333    |
 | E(IMPR)=79.030     E(VDW )=18.170     E(CDIH)=40.995     E(NOE )=20.307     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1587.042        E(kin)=815.710       temperature=1017.308   |
 | Etotal =771.332    grad(E)=67.321     E(BOND)=259.470    E(ANGL)=353.676    |
 | E(IMPR)=92.675     E(VDW )=17.790     E(CDIH)=33.248     E(NOE )=14.473     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1597.113        E(kin)=824.730       temperature=1028.558   |
 | Etotal =772.383    grad(E)=64.558     E(BOND)=271.429    E(ANGL)=361.654    |
 | E(IMPR)=77.291     E(VDW )=17.727     E(CDIH)=31.304     E(NOE )=12.978     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1608.067        E(kin)=810.922       temperature=1011.337   |
 | Etotal =797.145    grad(E)=67.006     E(BOND)=282.552    E(ANGL)=369.520    |
 | E(IMPR)=72.452     E(VDW )=16.989     E(CDIH)=33.258     E(NOE )=22.374     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1607.202        E(kin)=788.372       temperature=983.213    |
 | Etotal =818.831    grad(E)=68.488     E(BOND)=308.080    E(ANGL)=384.543    |
 | E(IMPR)=71.775     E(VDW )=17.166     E(CDIH)=30.114     E(NOE )=7.152      |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1591.784        E(kin)=851.306       temperature=1061.701   |
 | Etotal =740.478    grad(E)=64.289     E(BOND)=265.099    E(ANGL)=360.708    |
 | E(IMPR)=58.199     E(VDW )=17.465     E(CDIH)=22.970     E(NOE )=16.037     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1599.871        E(kin)=797.217       temperature=994.245    |
 | Etotal =802.654    grad(E)=68.203     E(BOND)=297.702    E(ANGL)=341.668    |
 | E(IMPR)=99.187     E(VDW )=18.262     E(CDIH)=30.574     E(NOE )=15.261     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1613.219        E(kin)=815.482       temperature=1017.024   |
 | Etotal =797.738    grad(E)=64.810     E(BOND)=251.304    E(ANGL)=396.363    |
 | E(IMPR)=80.642     E(VDW )=19.262     E(CDIH)=33.740     E(NOE )=16.427     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1600.836        E(kin)=779.204       temperature=971.780    |
 | Etotal =821.632    grad(E)=69.598     E(BOND)=304.201    E(ANGL)=389.409    |
 | E(IMPR)=74.467     E(VDW )=19.852     E(CDIH)=23.149     E(NOE )=10.554     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1600.285        E(kin)=834.473       temperature=1040.708   |
 | Etotal =765.813    grad(E)=69.204     E(BOND)=269.717    E(ANGL)=358.966    |
 | E(IMPR)=82.845     E(VDW )=18.869     E(CDIH)=27.302     E(NOE )=8.114      |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1581.768        E(kin)=773.772       temperature=965.005    |
 | Etotal =807.996    grad(E)=69.647     E(BOND)=268.584    E(ANGL)=386.161    |
 | E(IMPR)=89.499     E(VDW )=18.374     E(CDIH)=26.767     E(NOE )=18.612     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1576.480        E(kin)=786.758       temperature=981.201    |
 | Etotal =789.722    grad(E)=68.432     E(BOND)=279.278    E(ANGL)=378.471    |
 | E(IMPR)=71.673     E(VDW )=20.153     E(CDIH)=23.109     E(NOE )=17.038     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1600.347        E(kin)=855.708       temperature=1067.191   |
 | Etotal =744.639    grad(E)=64.710     E(BOND)=249.030    E(ANGL)=349.290    |
 | E(IMPR)=85.508     E(VDW )=21.054     E(CDIH)=25.036     E(NOE )=14.721     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1590.416        E(kin)=806.416       temperature=1005.717   |
 | Etotal =784.000    grad(E)=67.718     E(BOND)=278.700    E(ANGL)=340.498    |
 | E(IMPR)=78.560     E(VDW )=21.847     E(CDIH)=40.636     E(NOE )=23.757     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1617.603        E(kin)=789.489       temperature=984.608    |
 | Etotal =828.114    grad(E)=67.661     E(BOND)=262.038    E(ANGL)=398.685    |
 | E(IMPR)=91.454     E(VDW )=19.807     E(CDIH)=32.191     E(NOE )=23.938     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1567.934        E(kin)=824.759       temperature=1028.593   |
 | Etotal =743.175    grad(E)=66.156     E(BOND)=282.400    E(ANGL)=330.283    |
 | E(IMPR)=67.597     E(VDW )=18.189     E(CDIH)=25.847     E(NOE )=18.859     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1609.230        E(kin)=829.784       temperature=1034.861   |
 | Etotal =779.446    grad(E)=68.113     E(BOND)=278.961    E(ANGL)=359.986    |
 | E(IMPR)=86.612     E(VDW )=17.663     E(CDIH)=23.615     E(NOE )=12.608     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1583.362        E(kin)=790.176       temperature=985.464    |
 | Etotal =793.186    grad(E)=68.180     E(BOND)=259.652    E(ANGL)=403.193    |
 | E(IMPR)=76.313     E(VDW )=16.658     E(CDIH)=16.281     E(NOE )=21.088     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1567.656        E(kin)=781.553       temperature=974.709    |
 | Etotal =786.103    grad(E)=67.751     E(BOND)=286.736    E(ANGL)=366.249    |
 | E(IMPR)=73.616     E(VDW )=17.381     E(CDIH)=20.082     E(NOE )=22.039     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1600.705        E(kin)=830.679       temperature=1035.977   |
 | Etotal =770.026    grad(E)=68.287     E(BOND)=310.852    E(ANGL)=337.954    |
 | E(IMPR)=61.568     E(VDW )=16.403     E(CDIH)=24.387     E(NOE )=18.860     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1572.543        E(kin)=783.930       temperature=977.674    |
 | Etotal =788.614    grad(E)=69.917     E(BOND)=297.861    E(ANGL)=371.639    |
 | E(IMPR)=62.715     E(VDW )=14.626     E(CDIH)=17.856     E(NOE )=23.915     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1565.076        E(kin)=766.666       temperature=956.144    |
 | Etotal =798.409    grad(E)=69.829     E(BOND)=291.008    E(ANGL)=381.462    |
 | E(IMPR)=76.154     E(VDW )=13.969     E(CDIH)=16.957     E(NOE )=18.859     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1566.657        E(kin)=814.012       temperature=1015.191   |
 | Etotal =752.644    grad(E)=64.969     E(BOND)=262.424    E(ANGL)=373.310    |
 | E(IMPR)=74.564     E(VDW )=13.462     E(CDIH)=19.095     E(NOE )=9.790      |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1554.252        E(kin)=852.659       temperature=1063.389   |
 | Etotal =701.593    grad(E)=62.117     E(BOND)=243.128    E(ANGL)=339.220    |
 | E(IMPR)=69.351     E(VDW )=15.541     E(CDIH)=20.044     E(NOE )=14.311     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1584.004        E(kin)=776.807       temperature=968.791    |
 | Etotal =807.197    grad(E)=69.255     E(BOND)=261.944    E(ANGL)=398.597    |
 | E(IMPR)=83.103     E(VDW )=16.531     E(CDIH)=26.587     E(NOE )=20.435     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1598.108        E(kin)=800.367       temperature=998.174    |
 | Etotal =797.740    grad(E)=70.566     E(BOND)=311.129    E(ANGL)=365.614    |
 | E(IMPR)=57.945     E(VDW )=16.706     E(CDIH)=30.270     E(NOE )=16.075     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1577.854        E(kin)=848.088       temperature=1057.689   |
 | Etotal =729.766    grad(E)=61.524     E(BOND)=235.627    E(ANGL)=353.861    |
 | E(IMPR)=85.810     E(VDW )=17.995     E(CDIH)=24.447     E(NOE )=12.025     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1611.855        E(kin)=812.979       temperature=1013.902   |
 | Etotal =798.876    grad(E)=68.020     E(BOND)=289.724    E(ANGL)=363.675    |
 | E(IMPR)=89.412     E(VDW )=19.823     E(CDIH)=26.700     E(NOE )=9.542      |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1608.309        E(kin)=827.987       temperature=1032.619   |
 | Etotal =780.322    grad(E)=68.861     E(BOND)=283.012    E(ANGL)=372.673    |
 | E(IMPR)=67.520     E(VDW )=20.634     E(CDIH)=24.175     E(NOE )=12.307     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1577.528        E(kin)=802.038       temperature=1000.258   |
 | Etotal =775.490    grad(E)=68.616     E(BOND)=283.924    E(ANGL)=366.442    |
 | E(IMPR)=69.619     E(VDW )=21.732     E(CDIH)=24.423     E(NOE )=9.350      |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1600.310        E(kin)=827.248       temperature=1031.698   |
 | Etotal =773.062    grad(E)=65.702     E(BOND)=271.379    E(ANGL)=361.689    |
 | E(IMPR)=66.520     E(VDW )=22.484     E(CDIH)=26.629     E(NOE )=24.360     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1596.195        E(kin)=766.753       temperature=956.253    |
 | Etotal =829.442    grad(E)=69.066     E(BOND)=309.693    E(ANGL)=372.981    |
 | E(IMPR)=75.047     E(VDW )=21.245     E(CDIH)=27.260     E(NOE )=23.217     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1618.044        E(kin)=765.249       temperature=954.376    |
 | Etotal =852.795    grad(E)=71.728     E(BOND)=290.010    E(ANGL)=401.257    |
 | E(IMPR)=94.737     E(VDW )=21.311     E(CDIH)=24.826     E(NOE )=20.654     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1594.471        E(kin)=848.024       temperature=1057.608   |
 | Etotal =746.448    grad(E)=65.848     E(BOND)=280.356    E(ANGL)=326.560    |
 | E(IMPR)=76.693     E(VDW )=20.544     E(CDIH)=27.992     E(NOE )=14.303     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1587.526        E(kin)=834.268       temperature=1040.453   |
 | Etotal =753.258    grad(E)=66.198     E(BOND)=260.784    E(ANGL)=364.589    |
 | E(IMPR)=61.280     E(VDW )=17.957     E(CDIH)=31.952     E(NOE )=16.697     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1605.292        E(kin)=825.114       temperature=1029.036   |
 | Etotal =780.178    grad(E)=67.834     E(BOND)=277.952    E(ANGL)=358.875    |
 | E(IMPR)=67.510     E(VDW )=19.139     E(CDIH)=45.639     E(NOE )=11.063     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1621.333        E(kin)=813.770       temperature=1014.888   |
 | Etotal =807.563    grad(E)=69.793     E(BOND)=281.892    E(ANGL)=386.956    |
 | E(IMPR)=65.341     E(VDW )=19.612     E(CDIH)=44.852     E(NOE )=8.910      |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1583.593        E(kin)=791.217       temperature=986.762    |
 | Etotal =792.375    grad(E)=64.406     E(BOND)=276.304    E(ANGL)=377.117    |
 | E(IMPR)=73.801     E(VDW )=21.036     E(CDIH)=29.078     E(NOE )=15.039     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1586.935        E(kin)=768.603       temperature=958.559    |
 | Etotal =818.332    grad(E)=67.548     E(BOND)=301.174    E(ANGL)=380.973    |
 | E(IMPR)=70.346     E(VDW )=23.296     E(CDIH)=24.761     E(NOE )=17.782     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1622.253        E(kin)=806.604       temperature=1005.952   |
 | Etotal =815.649    grad(E)=67.016     E(BOND)=257.551    E(ANGL)=387.847    |
 | E(IMPR)=82.267     E(VDW )=23.394     E(CDIH)=29.797     E(NOE )=34.792     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1611.534        E(kin)=780.960       temperature=973.970    |
 | Etotal =830.574    grad(E)=69.881     E(BOND)=328.566    E(ANGL)=359.509    |
 | E(IMPR)=68.495     E(VDW )=25.816     E(CDIH)=26.064     E(NOE )=22.124     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1613.382        E(kin)=809.154       temperature=1009.132   |
 | Etotal =804.228    grad(E)=66.476     E(BOND)=265.806    E(ANGL)=393.786    |
 | E(IMPR)=65.589     E(VDW )=27.595     E(CDIH)=22.177     E(NOE )=29.274     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1574.409        E(kin)=831.521       temperature=1037.028   |
 | Etotal =742.888    grad(E)=62.021     E(BOND)=240.228    E(ANGL)=359.079    |
 | E(IMPR)=71.898     E(VDW )=26.674     E(CDIH)=22.700     E(NOE )=22.310     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1601.121        E(kin)=767.398       temperature=957.056    |
 | Etotal =833.724    grad(E)=67.948     E(BOND)=299.084    E(ANGL)=409.784    |
 | E(IMPR)=63.640     E(VDW )=27.407     E(CDIH)=20.065     E(NOE )=13.743     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1616.776        E(kin)=800.092       temperature=997.830    |
 | Etotal =816.684    grad(E)=67.851     E(BOND)=288.059    E(ANGL)=387.600    |
 | E(IMPR)=65.166     E(VDW )=30.108     E(CDIH)=18.784     E(NOE )=26.967     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1584.683        E(kin)=790.924       temperature=986.396    |
 | Etotal =793.760    grad(E)=66.384     E(BOND)=278.314    E(ANGL)=370.121    |
 | E(IMPR)=74.899     E(VDW )=28.069     E(CDIH)=19.221     E(NOE )=23.136     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1613.318        E(kin)=808.036       temperature=1007.738   |
 | Etotal =805.282    grad(E)=65.652     E(BOND)=255.434    E(ANGL)=418.009    |
 | E(IMPR)=63.547     E(VDW )=26.137     E(CDIH)=23.478     E(NOE )=18.676     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1587.522        E(kin)=801.564       temperature=999.667    |
 | Etotal =785.958    grad(E)=65.869     E(BOND)=259.353    E(ANGL)=383.094    |
 | E(IMPR)=85.575     E(VDW )=23.843     E(CDIH)=13.987     E(NOE )=20.105     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1594.444        E(kin)=738.641       temperature=921.192    |
 | Etotal =855.803    grad(E)=66.779     E(BOND)=274.078    E(ANGL)=433.271    |
 | E(IMPR)=83.989     E(VDW )=21.805     E(CDIH)=22.773     E(NOE )=19.887     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1628.983        E(kin)=787.846       temperature=982.557    |
 | Etotal =841.137    grad(E)=67.795     E(BOND)=292.540    E(ANGL)=404.352    |
 | E(IMPR)=84.544     E(VDW )=18.835     E(CDIH)=27.412     E(NOE )=13.454     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1617.339        E(kin)=838.048       temperature=1045.167   |
 | Etotal =779.291    grad(E)=65.941     E(BOND)=272.853    E(ANGL)=382.413    |
 | E(IMPR)=72.893     E(VDW )=17.325     E(CDIH)=21.105     E(NOE )=12.701     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1600.150        E(kin)=799.392       temperature=996.958    |
 | Etotal =800.757    grad(E)=66.760     E(BOND)=273.679    E(ANGL)=366.911    |
 | E(IMPR)=95.396     E(VDW )=16.953     E(CDIH)=20.538     E(NOE )=27.281     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1593.757        E(kin)=793.313       temperature=989.376    |
 | Etotal =800.444    grad(E)=65.002     E(BOND)=271.796    E(ANGL)=403.278    |
 | E(IMPR)=70.070     E(VDW )=15.599     E(CDIH)=21.361     E(NOE )=18.340     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1589.463        E(kin)=788.631       temperature=983.537    |
 | Etotal =800.832    grad(E)=66.759     E(BOND)=282.218    E(ANGL)=364.686    |
 | E(IMPR)=93.354     E(VDW )=15.133     E(CDIH)=19.408     E(NOE )=26.033     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1578.318        E(kin)=820.507       temperature=1023.291   |
 | Etotal =757.811    grad(E)=65.487     E(BOND)=271.683    E(ANGL)=358.769    |
 | E(IMPR)=67.711     E(VDW )=16.444     E(CDIH)=19.607     E(NOE )=23.599     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1570.114        E(kin)=788.744       temperature=983.678    |
 | Etotal =781.369    grad(E)=63.038     E(BOND)=277.633    E(ANGL)=350.861    |
 | E(IMPR)=91.309     E(VDW )=16.615     E(CDIH)=19.539     E(NOE )=25.413     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1602.200        E(kin)=795.231       temperature=991.768    |
 | Etotal =806.969    grad(E)=64.989     E(BOND)=269.963    E(ANGL)=384.125    |
 | E(IMPR)=83.071     E(VDW )=17.603     E(CDIH)=19.095     E(NOE )=33.112     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1590.747        E(kin)=793.186       temperature=989.218    |
 | Etotal =797.561    grad(E)=67.465     E(BOND)=294.915    E(ANGL)=363.857    |
 | E(IMPR)=70.875     E(VDW )=20.394     E(CDIH)=19.688     E(NOE )=27.831     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1627.036        E(kin)=767.982       temperature=957.785    |
 | Etotal =859.054    grad(E)=67.016     E(BOND)=301.899    E(ANGL)=437.640    |
 | E(IMPR)=56.020     E(VDW )=22.330     E(CDIH)=22.737     E(NOE )=18.428     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1635.457        E(kin)=818.723       temperature=1021.066   |
 | Etotal =816.734    grad(E)=69.625     E(BOND)=327.474    E(ANGL)=344.141    |
 | E(IMPR)=70.731     E(VDW )=25.622     E(CDIH)=22.481     E(NOE )=26.284     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1615.764        E(kin)=846.357       temperature=1055.530   |
 | Etotal =769.407    grad(E)=65.324     E(BOND)=266.097    E(ANGL)=356.601    |
 | E(IMPR)=70.892     E(VDW )=26.163     E(CDIH)=21.313     E(NOE )=28.341     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1613.961        E(kin)=775.142       temperature=966.714    |
 | Etotal =838.819    grad(E)=68.090     E(BOND)=324.215    E(ANGL)=348.932    |
 | E(IMPR)=93.062     E(VDW )=27.256     E(CDIH)=28.970     E(NOE )=16.384     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1616.201        E(kin)=838.614       temperature=1045.873   |
 | Etotal =777.588    grad(E)=66.332     E(BOND)=248.581    E(ANGL)=374.372    |
 | E(IMPR)=88.325     E(VDW )=26.477     E(CDIH)=27.833     E(NOE )=12.000     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2819.392        E(kin)=801.837       temperature=1000.007   |
 | Etotal =2017.554   grad(E)=156.955    E(BOND)=267.872    E(ANGL)=992.776    |
 | E(IMPR)=686.069    E(VDW )=27.032     E(CDIH)=18.882     E(NOE )=24.923     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1835.208        E(kin)=796.307       temperature=993.110    |
 | Etotal =1038.901   grad(E)=107.258    E(BOND)=307.131    E(ANGL)=472.258    |
 | E(IMPR)=168.117    E(VDW )=25.343     E(CDIH)=30.373     E(NOE )=35.679     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1775.651        E(kin)=799.595       temperature=997.211    |
 | Etotal =976.056    grad(E)=104.210    E(BOND)=295.402    E(ANGL)=445.272    |
 | E(IMPR)=158.176    E(VDW )=24.188     E(CDIH)=31.910     E(NOE )=21.109     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1735.165        E(kin)=822.285       temperature=1025.509   |
 | Etotal =912.879    grad(E)=103.353    E(BOND)=305.119    E(ANGL)=405.532    |
 | E(IMPR)=125.322    E(VDW )=21.776     E(CDIH)=23.353     E(NOE )=31.777     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1723.352        E(kin)=799.946       temperature=997.648    |
 | Etotal =923.406    grad(E)=97.848     E(BOND)=273.716    E(ANGL)=433.427    |
 | E(IMPR)=129.295    E(VDW )=21.924     E(CDIH)=27.471     E(NOE )=37.573     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1754.368        E(kin)=817.765       temperature=1019.871   |
 | Etotal =936.602    grad(E)=96.019     E(BOND)=311.637    E(ANGL)=413.446    |
 | E(IMPR)=126.383    E(VDW )=25.295     E(CDIH)=37.210     E(NOE )=22.632     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1726.789        E(kin)=806.882       temperature=1006.298   |
 | Etotal =919.908    grad(E)=102.147    E(BOND)=274.180    E(ANGL)=442.322    |
 | E(IMPR)=117.721    E(VDW )=25.092     E(CDIH)=26.974     E(NOE )=33.620     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1731.756        E(kin)=821.267       temperature=1024.239   |
 | Etotal =910.489    grad(E)=99.832     E(BOND)=324.218    E(ANGL)=426.472    |
 | E(IMPR)=93.279     E(VDW )=24.817     E(CDIH)=20.160     E(NOE )=21.543     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1709.668        E(kin)=778.970       temperature=971.488    |
 | Etotal =930.699    grad(E)=99.753     E(BOND)=313.944    E(ANGL)=439.709    |
 | E(IMPR)=105.788    E(VDW )=23.517     E(CDIH)=29.752     E(NOE )=17.988     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1721.334        E(kin)=804.082       temperature=1002.806   |
 | Etotal =917.253    grad(E)=99.155     E(BOND)=305.391    E(ANGL)=420.818    |
 | E(IMPR)=123.133    E(VDW )=22.387     E(CDIH)=28.867     E(NOE )=16.657     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1691.971        E(kin)=837.373       temperature=1044.325   |
 | Etotal =854.598    grad(E)=92.546     E(BOND)=277.118    E(ANGL)=412.411    |
 | E(IMPR)=104.038    E(VDW )=21.288     E(CDIH)=22.102     E(NOE )=17.641     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1688.769        E(kin)=813.913       temperature=1015.067   |
 | Etotal =874.856    grad(E)=96.913     E(BOND)=274.917    E(ANGL)=407.051    |
 | E(IMPR)=127.270    E(VDW )=21.014     E(CDIH)=27.857     E(NOE )=16.748     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1709.736        E(kin)=761.670       temperature=949.913    |
 | Etotal =948.066    grad(E)=100.672    E(BOND)=276.398    E(ANGL)=456.502    |
 | E(IMPR)=135.290    E(VDW )=20.452     E(CDIH)=38.696     E(NOE )=20.728     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1705.474        E(kin)=811.852       temperature=1012.497   |
 | Etotal =893.622    grad(E)=97.335     E(BOND)=302.518    E(ANGL)=385.656    |
 | E(IMPR)=136.335    E(VDW )=20.142     E(CDIH)=31.704     E(NOE )=17.267     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1698.577        E(kin)=808.749       temperature=1008.627   |
 | Etotal =889.828    grad(E)=93.729     E(BOND)=330.214    E(ANGL)=368.748    |
 | E(IMPR)=111.844    E(VDW )=18.861     E(CDIH)=26.093     E(NOE )=34.068     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1687.545        E(kin)=843.774       temperature=1052.308   |
 | Etotal =843.771    grad(E)=96.022     E(BOND)=272.533    E(ANGL)=386.875    |
 | E(IMPR)=120.937    E(VDW )=18.884     E(CDIH)=22.859     E(NOE )=21.684     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1680.494        E(kin)=833.354       temperature=1039.313   |
 | Etotal =847.140    grad(E)=92.147     E(BOND)=283.188    E(ANGL)=387.151    |
 | E(IMPR)=99.618     E(VDW )=18.866     E(CDIH)=33.665     E(NOE )=24.652     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1679.606        E(kin)=855.699       temperature=1067.181   |
 | Etotal =823.907    grad(E)=91.653     E(BOND)=279.001    E(ANGL)=363.775    |
 | E(IMPR)=111.790    E(VDW )=19.851     E(CDIH)=28.360     E(NOE )=21.130     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1681.150        E(kin)=801.177       temperature=999.183    |
 | Etotal =879.973    grad(E)=94.942     E(BOND)=271.612    E(ANGL)=439.321    |
 | E(IMPR)=99.948     E(VDW )=19.044     E(CDIH)=22.990     E(NOE )=27.058     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1717.626        E(kin)=823.988       temperature=1027.632   |
 | Etotal =893.638    grad(E)=101.826    E(BOND)=279.527    E(ANGL)=410.492    |
 | E(IMPR)=138.400    E(VDW )=18.088     E(CDIH)=28.482     E(NOE )=18.648     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1673.029        E(kin)=779.384       temperature=972.005    |
 | Etotal =893.645    grad(E)=98.690     E(BOND)=299.751    E(ANGL)=405.342    |
 | E(IMPR)=132.037    E(VDW )=17.301     E(CDIH)=21.937     E(NOE )=17.275     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1689.987        E(kin)=762.389       temperature=950.809    |
 | Etotal =927.599    grad(E)=99.301     E(BOND)=280.450    E(ANGL)=421.897    |
 | E(IMPR)=146.147    E(VDW )=18.570     E(CDIH)=32.585     E(NOE )=27.949     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1707.032        E(kin)=855.323       temperature=1066.711   |
 | Etotal =851.709    grad(E)=96.044     E(BOND)=269.510    E(ANGL)=376.749    |
 | E(IMPR)=126.847    E(VDW )=17.951     E(CDIH)=32.159     E(NOE )=28.494     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1715.115        E(kin)=779.898       temperature=972.646    |
 | Etotal =935.217    grad(E)=98.792     E(BOND)=279.282    E(ANGL)=469.306    |
 | E(IMPR)=124.234    E(VDW )=17.029     E(CDIH)=26.453     E(NOE )=18.913     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1724.051        E(kin)=788.086       temperature=982.857    |
 | Etotal =935.965    grad(E)=101.376    E(BOND)=327.962    E(ANGL)=431.630    |
 | E(IMPR)=115.403    E(VDW )=17.022     E(CDIH)=23.683     E(NOE )=20.265     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1693.715        E(kin)=785.855       temperature=980.075    |
 | Etotal =907.860    grad(E)=99.168     E(BOND)=319.842    E(ANGL)=410.596    |
 | E(IMPR)=116.095    E(VDW )=16.366     E(CDIH)=21.143     E(NOE )=23.818     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1680.057        E(kin)=784.383       temperature=978.239    |
 | Etotal =895.674    grad(E)=96.384     E(BOND)=335.143    E(ANGL)=399.773    |
 | E(IMPR)=103.734    E(VDW )=17.222     E(CDIH)=19.771     E(NOE )=20.032     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1679.268        E(kin)=811.874       temperature=1012.525   |
 | Etotal =867.394    grad(E)=101.112    E(BOND)=288.581    E(ANGL)=379.567    |
 | E(IMPR)=128.160    E(VDW )=19.774     E(CDIH)=23.773     E(NOE )=27.539     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1704.274        E(kin)=771.352       temperature=961.988    |
 | Etotal =932.922    grad(E)=100.379    E(BOND)=312.279    E(ANGL)=428.589    |
 | E(IMPR)=128.809    E(VDW )=22.048     E(CDIH)=23.088     E(NOE )=18.109     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1683.296        E(kin)=842.606       temperature=1050.852   |
 | Etotal =840.689    grad(E)=91.973     E(BOND)=293.135    E(ANGL)=366.518    |
 | E(IMPR)=113.710    E(VDW )=22.237     E(CDIH)=23.658     E(NOE )=21.431     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1677.777        E(kin)=761.133       temperature=949.243    |
 | Etotal =916.644    grad(E)=98.286     E(BOND)=288.954    E(ANGL)=449.759    |
 | E(IMPR)=118.345    E(VDW )=22.423     E(CDIH)=16.967     E(NOE )=20.196     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1675.072        E(kin)=757.543       temperature=944.766    |
 | Etotal =917.529    grad(E)=99.433     E(BOND)=273.777    E(ANGL)=467.315    |
 | E(IMPR)=120.199    E(VDW )=22.539     E(CDIH)=18.717     E(NOE )=14.982     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1669.291        E(kin)=853.116       temperature=1063.959   |
 | Etotal =816.175    grad(E)=90.006     E(BOND)=259.850    E(ANGL)=376.326    |
 | E(IMPR)=120.933    E(VDW )=22.545     E(CDIH)=19.342     E(NOE )=17.180     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1672.152        E(kin)=816.682       temperature=1018.520   |
 | Etotal =855.471    grad(E)=97.824     E(BOND)=261.427    E(ANGL)=406.561    |
 | E(IMPR)=127.376    E(VDW )=21.325     E(CDIH)=17.711     E(NOE )=21.070     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1680.980        E(kin)=764.230       temperature=953.105    |
 | Etotal =916.750    grad(E)=99.336     E(BOND)=311.801    E(ANGL)=428.329    |
 | E(IMPR)=120.246    E(VDW )=21.312     E(CDIH)=19.912     E(NOE )=15.150     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1681.203        E(kin)=773.423       temperature=964.570    |
 | Etotal =907.780    grad(E)=97.801     E(BOND)=295.987    E(ANGL)=428.787    |
 | E(IMPR)=118.563    E(VDW )=22.214     E(CDIH)=27.327     E(NOE )=14.903     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1700.657        E(kin)=830.739       temperature=1036.052   |
 | Etotal =869.917    grad(E)=92.827     E(BOND)=263.478    E(ANGL)=430.617    |
 | E(IMPR)=108.501    E(VDW )=22.491     E(CDIH)=29.924     E(NOE )=14.906     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1693.922        E(kin)=805.977       temperature=1005.170   |
 | Etotal =887.945    grad(E)=96.901     E(BOND)=304.803    E(ANGL)=415.097    |
 | E(IMPR)=103.753    E(VDW )=22.375     E(CDIH)=29.680     E(NOE )=12.236     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1702.033        E(kin)=811.089       temperature=1011.546   |
 | Etotal =890.944    grad(E)=96.971     E(BOND)=324.074    E(ANGL)=393.225    |
 | E(IMPR)=108.855    E(VDW )=22.273     E(CDIH)=27.933     E(NOE )=14.583     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1711.929        E(kin)=842.593       temperature=1050.835   |
 | Etotal =869.336    grad(E)=99.202     E(BOND)=245.477    E(ANGL)=448.529    |
 | E(IMPR)=112.492    E(VDW )=22.883     E(CDIH)=29.298     E(NOE )=10.657     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1697.393        E(kin)=827.983       temperature=1032.614   |
 | Etotal =869.410    grad(E)=94.530     E(BOND)=276.167    E(ANGL)=393.108    |
 | E(IMPR)=132.747    E(VDW )=22.475     E(CDIH)=31.502     E(NOE )=13.411     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1690.243        E(kin)=785.867       temperature=980.090    |
 | Etotal =904.375    grad(E)=101.915    E(BOND)=326.738    E(ANGL)=394.598    |
 | E(IMPR)=114.297    E(VDW )=22.945     E(CDIH)=31.585     E(NOE )=14.214     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1674.156        E(kin)=770.629       temperature=961.086    |
 | Etotal =903.527    grad(E)=95.598     E(BOND)=269.440    E(ANGL)=443.333    |
 | E(IMPR)=120.037    E(VDW )=21.387     E(CDIH)=32.518     E(NOE )=16.813     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1710.790        E(kin)=815.570       temperature=1017.133   |
 | Etotal =895.221    grad(E)=99.640     E(BOND)=270.142    E(ANGL)=437.926    |
 | E(IMPR)=118.666    E(VDW )=20.589     E(CDIH)=33.982     E(NOE )=13.916     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1705.164        E(kin)=796.166       temperature=992.934    |
 | Etotal =908.999    grad(E)=102.084    E(BOND)=274.816    E(ANGL)=435.216    |
 | E(IMPR)=138.765    E(VDW )=19.765     E(CDIH)=30.402     E(NOE )=10.034     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1687.676        E(kin)=831.199       temperature=1036.625   |
 | Etotal =856.477    grad(E)=95.654     E(BOND)=284.942    E(ANGL)=389.220    |
 | E(IMPR)=115.448    E(VDW )=18.917     E(CDIH)=30.642     E(NOE )=17.309     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1702.147        E(kin)=801.037       temperature=999.009    |
 | Etotal =901.110    grad(E)=98.084     E(BOND)=312.997    E(ANGL)=388.782    |
 | E(IMPR)=111.749    E(VDW )=20.213     E(CDIH)=36.708     E(NOE )=30.662     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1736.622        E(kin)=779.271       temperature=971.864    |
 | Etotal =957.351    grad(E)=102.782    E(BOND)=304.991    E(ANGL)=416.352    |
 | E(IMPR)=133.781    E(VDW )=19.844     E(CDIH)=45.269     E(NOE )=37.114     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1715.896        E(kin)=851.504       temperature=1061.949   |
 | Etotal =864.392    grad(E)=96.227     E(BOND)=290.215    E(ANGL)=394.453    |
 | E(IMPR)=92.990     E(VDW )=20.133     E(CDIH)=39.956     E(NOE )=26.645     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1706.279        E(kin)=773.817       temperature=965.061    |
 | Etotal =932.462    grad(E)=99.821     E(BOND)=300.499    E(ANGL)=416.960    |
 | E(IMPR)=132.418    E(VDW )=18.118     E(CDIH)=36.202     E(NOE )=28.265     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1692.860        E(kin)=856.917       temperature=1068.700   |
 | Etotal =835.942    grad(E)=93.861     E(BOND)=279.956    E(ANGL)=393.247    |
 | E(IMPR)=94.145     E(VDW )=16.832     E(CDIH)=30.768     E(NOE )=20.993     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1681.608        E(kin)=834.052       temperature=1040.184   |
 | Etotal =847.556    grad(E)=95.056     E(BOND)=287.417    E(ANGL)=382.328    |
 | E(IMPR)=116.368    E(VDW )=16.106     E(CDIH)=22.487     E(NOE )=22.851     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1687.576        E(kin)=821.773       temperature=1024.870   |
 | Etotal =865.803    grad(E)=95.498     E(BOND)=263.497    E(ANGL)=415.949    |
 | E(IMPR)=111.888    E(VDW )=16.782     E(CDIH)=25.039     E(NOE )=32.649     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1697.692        E(kin)=841.163       temperature=1049.052   |
 | Etotal =856.529    grad(E)=95.192     E(BOND)=245.193    E(ANGL)=418.685    |
 | E(IMPR)=121.643    E(VDW )=18.945     E(CDIH)=26.911     E(NOE )=25.151     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1668.743        E(kin)=787.251       temperature=981.816    |
 | Etotal =881.492    grad(E)=95.695     E(BOND)=305.604    E(ANGL)=398.786    |
 | E(IMPR)=118.617    E(VDW )=20.549     E(CDIH)=22.506     E(NOE )=15.430     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1690.415        E(kin)=808.852       temperature=1008.756   |
 | Etotal =881.563    grad(E)=98.590     E(BOND)=290.045    E(ANGL)=430.315    |
 | E(IMPR)=97.891     E(VDW )=21.233     E(CDIH)=24.737     E(NOE )=17.342     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1696.353        E(kin)=784.127       temperature=977.919    |
 | Etotal =912.227    grad(E)=96.308     E(BOND)=297.983    E(ANGL)=424.529    |
 | E(IMPR)=118.615    E(VDW )=21.970     E(CDIH)=29.598     E(NOE )=19.532     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1665.947        E(kin)=761.138       temperature=949.249    |
 | Etotal =904.809    grad(E)=95.001     E(BOND)=328.174    E(ANGL)=414.800    |
 | E(IMPR)=104.532    E(VDW )=21.697     E(CDIH)=21.154     E(NOE )=14.453     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1677.832        E(kin)=843.772       temperature=1052.306   |
 | Etotal =834.060    grad(E)=96.310     E(BOND)=272.162    E(ANGL)=385.720    |
 | E(IMPR)=107.580    E(VDW )=21.455     E(CDIH)=19.915     E(NOE )=27.228     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1706.695        E(kin)=770.594       temperature=961.042    |
 | Etotal =936.101    grad(E)=100.730    E(BOND)=316.763    E(ANGL)=437.681    |
 | E(IMPR)=111.672    E(VDW )=19.886     E(CDIH)=27.992     E(NOE )=22.107     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1698.996        E(kin)=832.767       temperature=1038.581   |
 | Etotal =866.229    grad(E)=94.851     E(BOND)=291.404    E(ANGL)=404.234    |
 | E(IMPR)=97.846     E(VDW )=19.319     E(CDIH)=31.923     E(NOE )=21.503     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1696.141        E(kin)=786.304       temperature=980.635    |
 | Etotal =909.837    grad(E)=99.623     E(BOND)=268.507    E(ANGL)=448.325    |
 | E(IMPR)=125.718    E(VDW )=19.391     E(CDIH)=23.574     E(NOE )=24.322     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1676.697        E(kin)=842.455       temperature=1050.663   |
 | Etotal =834.242    grad(E)=94.908     E(BOND)=260.645    E(ANGL)=411.698    |
 | E(IMPR)=111.052    E(VDW )=19.140     E(CDIH)=18.425     E(NOE )=13.281     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1676.597        E(kin)=784.323       temperature=978.165    |
 | Etotal =892.274    grad(E)=96.709     E(BOND)=316.191    E(ANGL)=433.609    |
 | E(IMPR)=82.268     E(VDW )=20.762     E(CDIH)=22.635     E(NOE )=16.808     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1673.774        E(kin)=770.669       temperature=961.136    |
 | Etotal =903.105    grad(E)=97.286     E(BOND)=292.284    E(ANGL)=454.294    |
 | E(IMPR)=101.393    E(VDW )=19.413     E(CDIH)=18.732     E(NOE )=16.989     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1696.706        E(kin)=811.544       temperature=1012.113   |
 | Etotal =885.162    grad(E)=98.147     E(BOND)=316.638    E(ANGL)=380.922    |
 | E(IMPR)=121.887    E(VDW )=19.946     E(CDIH)=23.018     E(NOE )=22.751     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1677.289        E(kin)=848.214       temperature=1057.846   |
 | Etotal =829.075    grad(E)=93.115     E(BOND)=304.569    E(ANGL)=362.762    |
 | E(IMPR)=106.078    E(VDW )=20.384     E(CDIH)=16.581     E(NOE )=18.702     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1667.823        E(kin)=842.685       temperature=1050.950   |
 | Etotal =825.139    grad(E)=93.307     E(BOND)=283.494    E(ANGL)=373.237    |
 | E(IMPR)=109.707    E(VDW )=19.431     E(CDIH)=19.459     E(NOE )=19.810     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1683.322        E(kin)=782.935       temperature=976.433    |
 | Etotal =900.387    grad(E)=95.789     E(BOND)=308.990    E(ANGL)=427.620    |
 | E(IMPR)=97.695     E(VDW )=18.737     E(CDIH)=21.528     E(NOE )=25.817     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1702.439        E(kin)=816.262       temperature=1017.997   |
 | Etotal =886.177    grad(E)=95.693     E(BOND)=290.947    E(ANGL)=418.327    |
 | E(IMPR)=108.215    E(VDW )=18.648     E(CDIH)=26.870     E(NOE )=23.170     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1711.331        E(kin)=805.054       temperature=1004.019   |
 | Etotal =906.277    grad(E)=96.780     E(BOND)=336.046    E(ANGL)=405.509    |
 | E(IMPR)=103.908    E(VDW )=16.794     E(CDIH)=25.717     E(NOE )=18.304     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1697.140        E(kin)=755.870       temperature=942.679    |
 | Etotal =941.270    grad(E)=96.946     E(BOND)=268.975    E(ANGL)=489.324    |
 | E(IMPR)=124.494    E(VDW )=18.115     E(CDIH)=23.053     E(NOE )=17.309     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1679.244        E(kin)=836.761       temperature=1043.562   |
 | Etotal =842.483    grad(E)=95.428     E(BOND)=287.168    E(ANGL)=401.742    |
 | E(IMPR)=86.239     E(VDW )=19.289     E(CDIH)=24.220     E(NOE )=23.826     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1717.935        E(kin)=790.742       temperature=986.170    |
 | Etotal =927.193    grad(E)=102.872    E(BOND)=369.048    E(ANGL)=375.316    |
 | E(IMPR)=109.058    E(VDW )=19.852     E(CDIH)=24.894     E(NOE )=29.025     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1694.839        E(kin)=825.585       temperature=1029.624   |
 | Etotal =869.254    grad(E)=95.436     E(BOND)=308.902    E(ANGL)=393.078    |
 | E(IMPR)=103.724    E(VDW )=19.807     E(CDIH)=29.632     E(NOE )=14.112     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1676.735        E(kin)=796.874       temperature=993.818    |
 | Etotal =879.860    grad(E)=95.178     E(BOND)=271.322    E(ANGL)=413.391    |
 | E(IMPR)=115.791    E(VDW )=18.381     E(CDIH)=37.555     E(NOE )=23.419     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1737.365        E(kin)=810.147       temperature=1010.370   |
 | Etotal =927.219    grad(E)=99.635     E(BOND)=328.837    E(ANGL)=420.766    |
 | E(IMPR)=89.158     E(VDW )=18.303     E(CDIH)=43.104     E(NOE )=27.049     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1741.840        E(kin)=812.480       temperature=1013.281   |
 | Etotal =929.360    grad(E)=100.790    E(BOND)=339.337    E(ANGL)=421.033    |
 | E(IMPR)=88.021     E(VDW )=17.872     E(CDIH)=39.360     E(NOE )=23.737     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1710.333        E(kin)=790.995       temperature=986.485    |
 | Etotal =919.338    grad(E)=99.228     E(BOND)=321.709    E(ANGL)=420.416    |
 | E(IMPR)=99.482     E(VDW )=17.514     E(CDIH)=34.213     E(NOE )=26.005     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1705.087        E(kin)=762.565       temperature=951.028    |
 | Etotal =942.522    grad(E)=99.075     E(BOND)=280.197    E(ANGL)=492.442    |
 | E(IMPR)=98.586     E(VDW )=17.438     E(CDIH)=33.357     E(NOE )=20.502     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1706.375        E(kin)=768.913       temperature=958.946    |
 | Etotal =937.462    grad(E)=101.768    E(BOND)=291.702    E(ANGL)=454.428    |
 | E(IMPR)=117.033    E(VDW )=18.376     E(CDIH)=36.971     E(NOE )=18.952     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1727.984        E(kin)=812.156       temperature=1012.876   |
 | Etotal =915.828    grad(E)=101.166    E(BOND)=291.689    E(ANGL)=415.081    |
 | E(IMPR)=127.192    E(VDW )=18.212     E(CDIH)=34.535     E(NOE )=29.120     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1717.098        E(kin)=803.689       temperature=1002.317   |
 | Etotal =913.409    grad(E)=99.026     E(BOND)=298.648    E(ANGL)=416.590    |
 | E(IMPR)=119.831    E(VDW )=17.284     E(CDIH)=34.570     E(NOE )=26.485     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1717.094        E(kin)=770.401       temperature=960.801    |
 | Etotal =946.694    grad(E)=104.529    E(BOND)=283.294    E(ANGL)=455.121    |
 | E(IMPR)=130.999    E(VDW )=18.391     E(CDIH)=23.764     E(NOE )=35.124     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1701.385        E(kin)=813.813       temperature=1014.943   |
 | Etotal =887.572    grad(E)=98.650     E(BOND)=274.625    E(ANGL)=420.256    |
 | E(IMPR)=124.580    E(VDW )=21.816     E(CDIH)=24.645     E(NOE )=21.649     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1731.746        E(kin)=809.524       temperature=1009.593   |
 | Etotal =922.222    grad(E)=102.478    E(BOND)=268.600    E(ANGL)=463.830    |
 | E(IMPR)=114.838    E(VDW )=22.770     E(CDIH)=38.823     E(NOE )=13.361     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1718.459        E(kin)=770.741       temperature=961.225    |
 | Etotal =947.719    grad(E)=104.029    E(BOND)=296.081    E(ANGL)=450.840    |
 | E(IMPR)=126.867    E(VDW )=23.086     E(CDIH)=38.078     E(NOE )=12.767     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1715.227        E(kin)=818.757       temperature=1021.109   |
 | Etotal =896.469    grad(E)=97.556     E(BOND)=309.794    E(ANGL)=409.176    |
 | E(IMPR)=106.582    E(VDW )=22.485     E(CDIH)=34.798     E(NOE )=13.634     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1703.232        E(kin)=711.227       temperature=887.003    |
 | Etotal =992.005    grad(E)=106.898    E(BOND)=342.870    E(ANGL)=455.002    |
 | E(IMPR)=133.223    E(VDW )=20.514     E(CDIH)=28.713     E(NOE )=11.682     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1695.361        E(kin)=819.619       temperature=1022.183   |
 | Etotal =875.742    grad(E)=98.703     E(BOND)=317.063    E(ANGL)=388.567    |
 | E(IMPR)=105.812    E(VDW )=18.406     E(CDIH)=25.581     E(NOE )=20.313     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1717.985        E(kin)=835.785       temperature=1042.345   |
 | Etotal =882.200    grad(E)=101.684    E(BOND)=282.496    E(ANGL)=396.115    |
 | E(IMPR)=126.559    E(VDW )=17.579     E(CDIH)=31.390     E(NOE )=28.061     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1709.301        E(kin)=845.533       temperature=1054.502   |
 | Etotal =863.768    grad(E)=97.344     E(BOND)=282.208    E(ANGL)=410.377    |
 | E(IMPR)=104.092    E(VDW )=18.913     E(CDIH)=29.968     E(NOE )=18.211     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1716.281        E(kin)=805.472       temperature=1004.541   |
 | Etotal =910.809    grad(E)=101.277    E(BOND)=324.354    E(ANGL)=409.445    |
 | E(IMPR)=107.225    E(VDW )=20.349     E(CDIH)=31.801     E(NOE )=17.634     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1697.167        E(kin)=791.291       temperature=986.854    |
 | Etotal =905.876    grad(E)=100.087    E(BOND)=301.146    E(ANGL)=412.979    |
 | E(IMPR)=131.503    E(VDW )=19.168     E(CDIH)=27.159     E(NOE )=13.921     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1712.150        E(kin)=802.380       temperature=1000.684   |
 | Etotal =909.770    grad(E)=99.329     E(BOND)=342.568    E(ANGL)=393.664    |
 | E(IMPR)=104.372    E(VDW )=17.617     E(CDIH)=31.329     E(NOE )=20.219     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1721.317        E(kin)=830.732       temperature=1036.043   |
 | Etotal =890.584    grad(E)=100.218    E(BOND)=306.820    E(ANGL)=424.258    |
 | E(IMPR)=98.701     E(VDW )=18.111     E(CDIH)=29.594     E(NOE )=13.100     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1716.631        E(kin)=777.522       temperature=969.682    |
 | Etotal =939.109    grad(E)=105.930    E(BOND)=302.435    E(ANGL)=462.319    |
 | E(IMPR)=113.432    E(VDW )=18.181     E(CDIH)=24.443     E(NOE )=18.299     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1717.854        E(kin)=748.976       temperature=934.082    |
 | Etotal =968.878    grad(E)=107.869    E(BOND)=253.917    E(ANGL)=490.287    |
 | E(IMPR)=148.350    E(VDW )=18.729     E(CDIH)=19.550     E(NOE )=38.045     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1716.282        E(kin)=811.415       temperature=1011.952   |
 | Etotal =904.867    grad(E)=100.111    E(BOND)=346.642    E(ANGL)=378.913    |
 | E(IMPR)=105.639    E(VDW )=17.783     E(CDIH)=28.157     E(NOE )=27.732     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1736.076        E(kin)=832.729       temperature=1038.534   |
 | Etotal =903.347    grad(E)=102.712    E(BOND)=288.492    E(ANGL)=429.279    |
 | E(IMPR)=123.587    E(VDW )=19.313     E(CDIH)=25.893     E(NOE )=16.783     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1732.510        E(kin)=774.744       temperature=966.218    |
 | Etotal =957.765    grad(E)=110.022    E(BOND)=310.920    E(ANGL)=457.617    |
 | E(IMPR)=127.075    E(VDW )=19.361     E(CDIH)=24.659     E(NOE )=18.134     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1738.355        E(kin)=776.539       temperature=968.457    |
 | Etotal =961.816    grad(E)=108.340    E(BOND)=312.781    E(ANGL)=471.102    |
 | E(IMPR)=113.472    E(VDW )=19.603     E(CDIH)=18.926     E(NOE )=25.931     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1724.781        E(kin)=760.082       temperature=947.932    |
 | Etotal =964.699    grad(E)=105.167    E(BOND)=357.800    E(ANGL)=428.702    |
 | E(IMPR)=119.344    E(VDW )=17.752     E(CDIH)=23.524     E(NOE )=17.576     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1708.298        E(kin)=836.984       temperature=1043.840   |
 | Etotal =871.314    grad(E)=99.096     E(BOND)=263.919    E(ANGL)=452.198    |
 | E(IMPR)=97.985     E(VDW )=17.108     E(CDIH)=23.141     E(NOE )=16.964     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1683.063        E(kin)=836.559       temperature=1043.310   |
 | Etotal =846.504    grad(E)=97.213     E(BOND)=305.627    E(ANGL)=404.540    |
 | E(IMPR)=78.396     E(VDW )=18.321     E(CDIH)=18.503     E(NOE )=21.117     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1694.446        E(kin)=818.128       temperature=1020.324   |
 | Etotal =876.318    grad(E)=100.720    E(BOND)=292.562    E(ANGL)=415.052    |
 | E(IMPR)=116.430    E(VDW )=17.661     E(CDIH)=17.917     E(NOE )=16.696     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1677.660        E(kin)=816.796       temperature=1018.662   |
 | Etotal =860.864    grad(E)=98.339     E(BOND)=308.273    E(ANGL)=395.383    |
 | E(IMPR)=94.846     E(VDW )=17.850     E(CDIH)=21.625     E(NOE )=22.887     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1704.830        E(kin)=736.904       temperature=919.026    |
 | Etotal =967.925    grad(E)=102.459    E(BOND)=341.790    E(ANGL)=448.598    |
 | E(IMPR)=116.546    E(VDW )=18.413     E(CDIH)=20.441     E(NOE )=22.138     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1699.143        E(kin)=774.285       temperature=965.645    |
 | Etotal =924.858    grad(E)=99.545     E(BOND)=315.091    E(ANGL)=456.908    |
 | E(IMPR)=93.819     E(VDW )=18.866     E(CDIH)=27.290     E(NOE )=12.884     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1701.571        E(kin)=835.455       temperature=1041.933   |
 | Etotal =866.116    grad(E)=96.488     E(BOND)=286.206    E(ANGL)=405.845    |
 | E(IMPR)=110.074    E(VDW )=18.714     E(CDIH)=28.752     E(NOE )=16.525     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1670.987        E(kin)=816.440       temperature=1018.219   |
 | Etotal =854.547    grad(E)=96.518     E(BOND)=281.853    E(ANGL)=401.715    |
 | E(IMPR)=118.169    E(VDW )=17.009     E(CDIH)=22.278     E(NOE )=13.523     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1676.859        E(kin)=815.195       temperature=1016.666   |
 | Etotal =861.664    grad(E)=98.526     E(BOND)=268.919    E(ANGL)=431.647    |
 | E(IMPR)=106.079    E(VDW )=16.894     E(CDIH)=21.104     E(NOE )=17.022     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1706.388        E(kin)=796.009       temperature=992.739    |
 | Etotal =910.379    grad(E)=99.629     E(BOND)=288.948    E(ANGL)=444.289    |
 | E(IMPR)=105.062    E(VDW )=17.870     E(CDIH)=24.799     E(NOE )=29.412     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1701.690        E(kin)=822.311       temperature=1025.541   |
 | Etotal =879.379    grad(E)=99.496     E(BOND)=322.235    E(ANGL)=398.758    |
 | E(IMPR)=99.041     E(VDW )=20.394     E(CDIH)=16.526     E(NOE )=22.425     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1709.102        E(kin)=800.079       temperature=997.814    |
 | Etotal =909.024    grad(E)=103.914    E(BOND)=282.513    E(ANGL)=460.486    |
 | E(IMPR)=108.276    E(VDW )=21.346     E(CDIH)=17.217     E(NOE )=19.185     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1721.595        E(kin)=778.224       temperature=970.558    |
 | Etotal =943.371    grad(E)=104.971    E(BOND)=314.773    E(ANGL)=431.187    |
 | E(IMPR)=127.342    E(VDW )=23.853     E(CDIH)=18.227     E(NOE )=27.989     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1709.656        E(kin)=812.372       temperature=1013.146   |
 | Etotal =897.284    grad(E)=101.435    E(BOND)=270.557    E(ANGL)=458.980    |
 | E(IMPR)=107.971    E(VDW )=24.347     E(CDIH)=14.200     E(NOE )=21.228     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1695.037        E(kin)=818.896       temperature=1021.282   |
 | Etotal =876.141    grad(E)=100.411    E(BOND)=286.932    E(ANGL)=413.129    |
 | E(IMPR)=119.140    E(VDW )=25.318     E(CDIH)=15.495     E(NOE )=16.128     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1703.273        E(kin)=774.623       temperature=966.067    |
 | Etotal =928.650    grad(E)=103.289    E(BOND)=322.637    E(ANGL)=408.466    |
 | E(IMPR)=134.843    E(VDW )=24.272     E(CDIH)=21.249     E(NOE )=17.181     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1722.697        E(kin)=858.008       temperature=1070.060   |
 | Etotal =864.689    grad(E)=96.674     E(BOND)=301.892    E(ANGL)=410.306    |
 | E(IMPR)=88.589     E(VDW )=24.081     E(CDIH)=27.465     E(NOE )=12.357     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1687.250        E(kin)=804.596       temperature=1003.447   |
 | Etotal =882.655    grad(E)=96.478     E(BOND)=310.418    E(ANGL)=407.564    |
 | E(IMPR)=104.224    E(VDW )=23.110     E(CDIH)=23.026     E(NOE )=14.313     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1704.878        E(kin)=773.627       temperature=964.825    |
 | Etotal =931.250    grad(E)=104.235    E(BOND)=320.530    E(ANGL)=435.568    |
 | E(IMPR)=114.473    E(VDW )=22.395     E(CDIH)=15.156     E(NOE )=23.128     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1705.921        E(kin)=827.261       temperature=1031.714   |
 | Etotal =878.659    grad(E)=100.077    E(BOND)=281.804    E(ANGL)=447.837    |
 | E(IMPR)=84.745     E(VDW )=21.982     E(CDIH)=15.550     E(NOE )=26.741     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1696.678        E(kin)=789.797       temperature=984.992    |
 | Etotal =906.880    grad(E)=98.110     E(BOND)=288.762    E(ANGL)=449.918    |
 | E(IMPR)=100.077    E(VDW )=21.851     E(CDIH)=15.677     E(NOE )=30.596     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1690.945        E(kin)=818.240       temperature=1020.463   |
 | Etotal =872.705    grad(E)=98.256     E(BOND)=327.853    E(ANGL)=396.400    |
 | E(IMPR)=86.773     E(VDW )=22.070     E(CDIH)=15.615     E(NOE )=23.995     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1696.117        E(kin)=805.209       temperature=1004.213   |
 | Etotal =890.908    grad(E)=99.298     E(BOND)=294.396    E(ANGL)=413.125    |
 | E(IMPR)=116.488    E(VDW )=19.927     E(CDIH)=24.085     E(NOE )=22.887     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1725.088        E(kin)=828.203       temperature=1032.889   |
 | Etotal =896.886    grad(E)=104.520    E(BOND)=280.866    E(ANGL)=429.490    |
 | E(IMPR)=117.874    E(VDW )=18.485     E(CDIH)=20.663     E(NOE )=29.507     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1708.539        E(kin)=858.648       temperature=1070.859   |
 | Etotal =849.891    grad(E)=97.799     E(BOND)=272.841    E(ANGL)=408.293    |
 | E(IMPR)=115.262    E(VDW )=17.487     E(CDIH)=20.151     E(NOE )=15.857     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1721.276        E(kin)=741.759       temperature=925.081    |
 | Etotal =979.517    grad(E)=106.554    E(BOND)=286.549    E(ANGL)=501.606    |
 | E(IMPR)=127.160    E(VDW )=16.667     E(CDIH)=29.392     E(NOE )=18.143     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1731.089        E(kin)=790.286       temperature=985.601    |
 | Etotal =940.803    grad(E)=102.070    E(BOND)=319.967    E(ANGL)=444.102    |
 | E(IMPR)=112.547    E(VDW )=17.150     E(CDIH)=19.470     E(NOE )=27.567     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1681.357        E(kin)=853.688       temperature=1064.672   |
 | Etotal =827.670    grad(E)=93.950     E(BOND)=269.852    E(ANGL)=388.510    |
 | E(IMPR)=115.975    E(VDW )=17.829     E(CDIH)=16.606     E(NOE )=18.897     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1699.707        E(kin)=806.445       temperature=1005.753   |
 | Etotal =893.262    grad(E)=102.575    E(BOND)=316.945    E(ANGL)=401.339    |
 | E(IMPR)=107.687    E(VDW )=18.977     E(CDIH)=28.581     E(NOE )=19.733     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1715.466        E(kin)=829.607       temperature=1034.640   |
 | Etotal =885.859    grad(E)=98.507     E(BOND)=261.282    E(ANGL)=437.075    |
 | E(IMPR)=120.657    E(VDW )=17.611     E(CDIH)=23.140     E(NOE )=26.094     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1710.111        E(kin)=829.963       temperature=1035.084   |
 | Etotal =880.148    grad(E)=95.300     E(BOND)=283.321    E(ANGL)=413.627    |
 | E(IMPR)=116.670    E(VDW )=16.889     E(CDIH)=25.483     E(NOE )=24.158     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2594.293        E(kin)=762.518       temperature=950.971    |
 | Etotal =1831.775   grad(E)=116.007    E(BOND)=286.750    E(ANGL)=482.635    |
 | E(IMPR)=122.008    E(VDW )=11.574     E(CDIH)=903.142    E(NOE )=25.665     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1573.205        E(kin)=784.199       temperature=978.010    |
 | Etotal =789.006    grad(E)=87.667     E(BOND)=223.618    E(ANGL)=358.999    |
 | E(IMPR)=91.080     E(VDW )=9.218      E(CDIH)=58.549     E(NOE )=47.542     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02948     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1576.189        E(kin)=784.199       temperature=978.010    |
 | Etotal =791.990    grad(E)=87.669     E(BOND)=223.618    E(ANGL)=358.999    |
 | E(IMPR)=91.080     E(VDW )=12.202     E(CDIH)=58.549     E(NOE )=47.542     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1559.307        E(kin)=718.202       temperature=895.702    |
 | Etotal =841.105    grad(E)=86.161     E(BOND)=253.449    E(ANGL)=363.788    |
 | E(IMPR)=85.887     E(VDW )=21.443     E(CDIH)=29.070     E(NOE )=87.467     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995225     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1566.838        E(kin)=718.202       temperature=895.702    |
 | Etotal =848.636    grad(E)=86.163     E(BOND)=253.449    E(ANGL)=363.788    |
 | E(IMPR)=85.887     E(VDW )=28.974     E(CDIH)=29.070     E(NOE )=87.467     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1428.909        E(kin)=635.363       temperature=792.389    |
 | Etotal =793.547    grad(E)=81.355     E(BOND)=228.511    E(ANGL)=367.384    |
 | E(IMPR)=85.821     E(VDW )=14.079     E(CDIH)=54.321     E(NOE )=43.430     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.932223     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1433.292        E(kin)=635.363       temperature=792.389    |
 | Etotal =797.930    grad(E)=81.360     E(BOND)=228.511    E(ANGL)=367.384    |
 | E(IMPR)=85.821     E(VDW )=18.462     E(CDIH)=54.321     E(NOE )=43.430     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1386.162        E(kin)=612.985       temperature=764.481    |
 | Etotal =773.177    grad(E)=83.377     E(BOND)=230.016    E(ANGL)=361.916    |
 | E(IMPR)=87.278     E(VDW )=15.875     E(CDIH)=33.983     E(NOE )=44.110     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.955602     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1391.002        E(kin)=612.985       temperature=764.481    |
 | Etotal =778.016    grad(E)=83.381     E(BOND)=230.016    E(ANGL)=361.916    |
 | E(IMPR)=87.278     E(VDW )=20.714     E(CDIH)=33.983     E(NOE )=44.110     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1326.698        E(kin)=595.402       temperature=742.553    |
 | Etotal =731.296    grad(E)=79.417     E(BOND)=216.590    E(ANGL)=324.185    |
 | E(IMPR)=68.769     E(VDW )=21.055     E(CDIH)=51.054     E(NOE )=49.641     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990071     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1333.153        E(kin)=595.402       temperature=742.553    |
 | Etotal =737.751    grad(E)=79.420     E(BOND)=216.590    E(ANGL)=324.185    |
 | E(IMPR)=68.769     E(VDW )=27.511     E(CDIH)=51.054     E(NOE )=49.641     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1281.279        E(kin)=578.192       temperature=721.089    |
 | Etotal =703.087    grad(E)=77.340     E(BOND)=210.351    E(ANGL)=309.335    |
 | E(IMPR)=76.898     E(VDW )=20.175     E(CDIH)=30.747     E(NOE )=55.581     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03013     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1287.140        E(kin)=578.192       temperature=721.089    |
 | Etotal =708.948    grad(E)=77.346     E(BOND)=210.351    E(ANGL)=309.335    |
 | E(IMPR)=76.898     E(VDW )=26.036     E(CDIH)=30.747     E(NOE )=55.581     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1186.557        E(kin)=499.766       temperature=623.281    |
 | Etotal =686.791    grad(E)=78.686     E(BOND)=219.398    E(ANGL)=278.905    |
 | E(IMPR)=84.198     E(VDW )=23.462     E(CDIH)=26.138     E(NOE )=54.689     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.958893     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1193.428        E(kin)=499.766       temperature=623.281    |
 | Etotal =693.662    grad(E)=78.691     E(BOND)=219.398    E(ANGL)=278.905    |
 | E(IMPR)=84.198     E(VDW )=30.334     E(CDIH)=26.138     E(NOE )=54.689     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1095.822        E(kin)=470.338       temperature=586.580    |
 | Etotal =625.484    grad(E)=75.816     E(BOND)=158.989    E(ANGL)=283.534    |
 | E(IMPR)=69.267     E(VDW )=22.352     E(CDIH)=30.581     E(NOE )=60.762     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977633     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1101.772        E(kin)=470.338       temperature=586.580    |
 | Etotal =631.434    grad(E)=75.823     E(BOND)=158.989    E(ANGL)=283.534    |
 | E(IMPR)=69.267     E(VDW )=28.302     E(CDIH)=30.581     E(NOE )=60.762     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1024.299        E(kin)=427.461       temperature=533.105    |
 | Etotal =596.839    grad(E)=76.776     E(BOND)=175.793    E(ANGL)=258.373    |
 | E(IMPR)=59.460     E(VDW )=25.657     E(CDIH)=14.183     E(NOE )=63.373     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969283     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1030.430        E(kin)=427.461       temperature=533.105    |
 | Etotal =602.969    grad(E)=76.780     E(BOND)=175.793    E(ANGL)=258.373    |
 | E(IMPR)=59.460     E(VDW )=31.787     E(CDIH)=14.183     E(NOE )=63.373     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=912.541         E(kin)=396.260       temperature=494.193    |
 | Etotal =516.282    grad(E)=68.207     E(BOND)=153.706    E(ANGL)=219.851    |
 | E(IMPR)=43.587     E(VDW )=33.247     E(CDIH)=17.103     E(NOE )=48.787     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988387     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=920.968         E(kin)=396.260       temperature=494.193    |
 | Etotal =524.708    grad(E)=68.237     E(BOND)=153.706    E(ANGL)=219.851    |
 | E(IMPR)=43.587     E(VDW )=41.674     E(CDIH)=17.103     E(NOE )=48.787     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=849.821         E(kin)=365.858       temperature=456.278    |
 | Etotal =483.963    grad(E)=65.649     E(BOND)=122.553    E(ANGL)=204.782    |
 | E(IMPR)=51.946     E(VDW )=26.366     E(CDIH)=6.355      E(NOE )=71.960     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01395     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=855.165         E(kin)=365.858       temperature=456.278    |
 | Etotal =489.307    grad(E)=65.648     E(BOND)=122.553    E(ANGL)=204.782    |
 | E(IMPR)=51.946     E(VDW )=31.710     E(CDIH)=6.355      E(NOE )=71.960     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=762.857         E(kin)=303.944       temperature=379.062    |
 | Etotal =458.913    grad(E)=64.063     E(BOND)=130.121    E(ANGL)=189.570    |
 | E(IMPR)=46.421     E(VDW )=21.605     E(CDIH)=12.604     E(NOE )=58.592     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.947656     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=766.527         E(kin)=303.944       temperature=379.062    |
 | Etotal =462.583    grad(E)=64.063     E(BOND)=130.121    E(ANGL)=189.570    |
 | E(IMPR)=46.421     E(VDW )=25.275     E(CDIH)=12.604     E(NOE )=58.592     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=685.887         E(kin)=271.438       temperature=338.522    |
 | Etotal =414.449    grad(E)=61.882     E(BOND)=109.061    E(ANGL)=148.358    |
 | E(IMPR)=48.152     E(VDW )=26.299     E(CDIH)=13.598     E(NOE )=68.981     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967206     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=689.961         E(kin)=271.438       temperature=338.522    |
 | Etotal =418.523    grad(E)=61.900     E(BOND)=109.061    E(ANGL)=148.358    |
 | E(IMPR)=48.152     E(VDW )=30.373     E(CDIH)=13.598     E(NOE )=68.981     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=610.317         E(kin)=224.751       temperature=280.297    |
 | Etotal =385.566    grad(E)=57.952     E(BOND)=103.777    E(ANGL)=149.741    |
 | E(IMPR)=35.951     E(VDW )=22.205     E(CDIH)=18.798     E(NOE )=55.095     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.934324     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=612.966         E(kin)=224.751       temperature=280.297    |
 | Etotal =388.215    grad(E)=57.948     E(BOND)=103.777    E(ANGL)=149.741    |
 | E(IMPR)=35.951     E(VDW )=24.854     E(CDIH)=18.798     E(NOE )=55.095     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=518.869         E(kin)=194.722       temperature=242.846    |
 | Etotal =324.148    grad(E)=54.915     E(BOND)=76.747     E(ANGL)=122.234    |
 | E(IMPR)=33.887     E(VDW )=17.172     E(CDIH)=26.688     E(NOE )=47.420     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.971385     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=519.846         E(kin)=194.722       temperature=242.846    |
 | Etotal =325.124    grad(E)=54.947     E(BOND)=76.747     E(ANGL)=122.234    |
 | E(IMPR)=33.887     E(VDW )=18.148     E(CDIH)=26.688     E(NOE )=47.420     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=428.877         E(kin)=164.908       temperature=205.664    |
 | Etotal =263.969    grad(E)=44.527     E(BOND)=58.416     E(ANGL)=95.642     |
 | E(IMPR)=24.572     E(VDW )=13.601     E(CDIH)=11.527     E(NOE )=60.211     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02832     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=429.883         E(kin)=164.908       temperature=205.664    |
 | Etotal =264.975    grad(E)=44.537     E(BOND)=58.416     E(ANGL)=95.642     |
 | E(IMPR)=24.572     E(VDW )=14.607     E(CDIH)=11.527     E(NOE )=60.211     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=345.685         E(kin)=123.136       temperature=153.568    |
 | Etotal =222.550    grad(E)=40.265     E(BOND)=42.777     E(ANGL)=74.157     |
 | E(IMPR)=22.666     E(VDW )=8.058      E(CDIH)=10.226     E(NOE )=64.666     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02379     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=344.517         E(kin)=123.136       temperature=153.568    |
 | Etotal =221.381    grad(E)=40.257     E(BOND)=42.777     E(ANGL)=74.157     |
 | E(IMPR)=22.666     E(VDW )=6.890      E(CDIH)=10.226     E(NOE )=64.666     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=259.720         E(kin)=77.734        temperature=96.946     |
 | Etotal =181.986    grad(E)=34.827     E(BOND)=33.575     E(ANGL)=58.964     |
 | E(IMPR)=16.544     E(VDW )=3.471      E(CDIH)=13.937     E(NOE )=55.494     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969460     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =130.152    grad(E)=3.126      E(BOND)=6.522      E(ANGL)=21.633     |
 | E(IMPR)=3.845      E(VDW )=29.286     E(CDIH)=13.391     E(NOE )=55.475     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.384    grad(E)=2.220      E(BOND)=5.479      E(ANGL)=22.072     |
 | E(IMPR)=3.755      E(VDW )=24.903     E(CDIH)=12.769     E(NOE )=55.406     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.650    grad(E)=1.585      E(BOND)=4.949      E(ANGL)=22.739     |
 | E(IMPR)=3.019      E(VDW )=23.797     E(CDIH)=12.232     E(NOE )=55.915     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.841    grad(E)=1.088      E(BOND)=4.520      E(ANGL)=22.884     |
 | E(IMPR)=3.089      E(VDW )=22.185     E(CDIH)=11.602     E(NOE )=56.560     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.275    grad(E)=1.336      E(BOND)=4.250      E(ANGL)=21.874     |
 | E(IMPR)=2.945      E(VDW )=21.484     E(CDIH)=11.224     E(NOE )=57.499     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.618    grad(E)=0.894      E(BOND)=4.436      E(ANGL)=21.230     |
 | E(IMPR)=3.087      E(VDW )=20.730     E(CDIH)=11.183     E(NOE )=56.951     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.360    grad(E)=1.100      E(BOND)=4.130      E(ANGL)=20.234     |
 | E(IMPR)=3.079      E(VDW )=20.140     E(CDIH)=11.648     E(NOE )=57.130     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.524    grad(E)=0.986      E(BOND)=4.028      E(ANGL)=20.400     |
 | E(IMPR)=3.012      E(VDW )=19.074     E(CDIH)=11.843     E(NOE )=57.167     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.896    grad(E)=0.926      E(BOND)=3.894      E(ANGL)=20.377     |
 | E(IMPR)=2.883      E(VDW )=18.864     E(CDIH)=11.799     E(NOE )=57.078     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.109    grad(E)=0.959      E(BOND)=3.697      E(ANGL)=20.476     |
 | E(IMPR)=3.095      E(VDW )=18.564     E(CDIH)=11.242     E(NOE )=57.035     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.555    grad(E)=0.816      E(BOND)=3.586      E(ANGL)=20.295     |
 | E(IMPR)=2.962      E(VDW )=18.490     E(CDIH)=11.319     E(NOE )=56.903     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.966    grad(E)=0.624      E(BOND)=3.539      E(ANGL)=20.113     |
 | E(IMPR)=3.031      E(VDW )=18.375     E(CDIH)=11.625     E(NOE )=56.283     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.429    grad(E)=0.864      E(BOND)=3.818      E(ANGL)=20.402     |
 | E(IMPR)=2.984      E(VDW )=17.915     E(CDIH)=11.544     E(NOE )=55.766     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.950    grad(E)=0.689      E(BOND)=3.869      E(ANGL)=20.857     |
 | E(IMPR)=2.997      E(VDW )=17.134     E(CDIH)=11.559     E(NOE )=55.534     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.614    grad(E)=0.629      E(BOND)=3.852      E(ANGL)=20.652     |
 | E(IMPR)=2.965      E(VDW )=16.842     E(CDIH)=11.612     E(NOE )=55.690     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.348    grad(E)=0.529      E(BOND)=3.656      E(ANGL)=20.299     |
 | E(IMPR)=2.951      E(VDW )=17.092     E(CDIH)=11.327     E(NOE )=56.023     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.135    grad(E)=0.557      E(BOND)=3.538      E(ANGL)=20.220     |
 | E(IMPR)=2.893      E(VDW )=17.023     E(CDIH)=11.201     E(NOE )=56.260     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.943    grad(E)=0.406      E(BOND)=3.542      E(ANGL)=20.073     |
 | E(IMPR)=2.828      E(VDW )=16.963     E(CDIH)=11.344     E(NOE )=56.193     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.711    grad(E)=0.475      E(BOND)=3.647      E(ANGL)=20.120     |
 | E(IMPR)=2.816      E(VDW )=16.661     E(CDIH)=11.456     E(NOE )=56.011     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.519    grad(E)=0.472      E(BOND)=3.570      E(ANGL)=20.046     |
 | E(IMPR)=2.769      E(VDW )=16.455     E(CDIH)=11.582     E(NOE )=56.097     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.410    grad(E)=0.412      E(BOND)=3.614      E(ANGL)=19.942     |
 | E(IMPR)=2.815      E(VDW )=16.345     E(CDIH)=11.658     E(NOE )=56.034     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.238    grad(E)=0.768      E(BOND)=3.638      E(ANGL)=19.784     |
 | E(IMPR)=2.823      E(VDW )=16.159     E(CDIH)=11.851     E(NOE )=55.984     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.111    grad(E)=0.351      E(BOND)=3.645      E(ANGL)=19.899     |
 | E(IMPR)=2.800      E(VDW )=16.005     E(CDIH)=11.921     E(NOE )=55.842     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.946    grad(E)=0.455      E(BOND)=3.673      E(ANGL)=20.042     |
 | E(IMPR)=2.762      E(VDW )=16.028     E(CDIH)=11.845     E(NOE )=55.597     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.765    grad(E)=0.409      E(BOND)=3.704      E(ANGL)=20.061     |
 | E(IMPR)=2.822      E(VDW )=15.975     E(CDIH)=11.730     E(NOE )=55.473     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0003 -----------------------
 | Etotal =109.546    grad(E)=0.609      E(BOND)=3.645      E(ANGL)=19.883     |
 | E(IMPR)=2.892      E(VDW )=15.654     E(CDIH)=11.799     E(NOE )=55.674     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.383    grad(E)=0.465      E(BOND)=3.686      E(ANGL)=19.934     |
 | E(IMPR)=2.887      E(VDW )=15.613     E(CDIH)=11.813     E(NOE )=55.450     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.232    grad(E)=0.436      E(BOND)=3.695      E(ANGL)=19.969     |
 | E(IMPR)=2.900      E(VDW )=15.461     E(CDIH)=11.804     E(NOE )=55.403     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.047    grad(E)=0.497      E(BOND)=3.541      E(ANGL)=19.981     |
 | E(IMPR)=2.887      E(VDW )=15.133     E(CDIH)=11.876     E(NOE )=55.629     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.843    grad(E)=0.308      E(BOND)=3.606      E(ANGL)=19.967     |
 | E(IMPR)=2.882      E(VDW )=15.011     E(CDIH)=11.873     E(NOE )=55.505     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.769    grad(E)=0.247      E(BOND)=3.649      E(ANGL)=19.907     |
 | E(IMPR)=2.884      E(VDW )=14.996     E(CDIH)=11.859     E(NOE )=55.473     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.698    grad(E)=0.278      E(BOND)=3.599      E(ANGL)=19.793     |
 | E(IMPR)=2.883      E(VDW )=15.093     E(CDIH)=11.938     E(NOE )=55.392     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.629    grad(E)=0.335      E(BOND)=3.560      E(ANGL)=19.663     |
 | E(IMPR)=2.892      E(VDW )=15.000     E(CDIH)=12.018     E(NOE )=55.495     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.536    grad(E)=0.260      E(BOND)=3.524      E(ANGL)=19.670     |
 | E(IMPR)=2.854      E(VDW )=14.820     E(CDIH)=12.148     E(NOE )=55.521     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.449    grad(E)=0.297      E(BOND)=3.561      E(ANGL)=19.694     |
 | E(IMPR)=2.838      E(VDW )=14.704     E(CDIH)=12.304     E(NOE )=55.348     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.360    grad(E)=0.354      E(BOND)=3.607      E(ANGL)=19.603     |
 | E(IMPR)=2.827      E(VDW )=14.673     E(CDIH)=12.495     E(NOE )=55.156     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.288    grad(E)=0.306      E(BOND)=3.601      E(ANGL)=19.540     |
 | E(IMPR)=2.836      E(VDW )=14.716     E(CDIH)=12.543     E(NOE )=55.052     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.195    grad(E)=0.273      E(BOND)=3.624      E(ANGL)=19.568     |
 | E(IMPR)=2.819      E(VDW )=14.635     E(CDIH)=12.491     E(NOE )=55.059     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.129    grad(E)=0.265      E(BOND)=3.614      E(ANGL)=19.663     |
 | E(IMPR)=2.847      E(VDW )=14.461     E(CDIH)=12.602     E(NOE )=54.941     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.060    grad(E)=0.264      E(BOND)=3.623      E(ANGL)=19.791     |
 | E(IMPR)=2.848      E(VDW )=14.396     E(CDIH)=12.541     E(NOE )=54.861     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.053 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.053  E(NOE)=  40.132

 NOEPRI: RMS diff. =   0.081,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.081,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.813400E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -52.980  Energy=    0.015 C=    1.000 Equil=  -70.065 Delta=   -7.085
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.044  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.718
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.929
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.92860     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.364972E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.512
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.511830     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.362
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.361631     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_79.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_79.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    80.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.131731324E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.15922     -0.05366      0.29879
         ang. mom. [amu A/ps]  :  -2819.08731    685.84085 -88375.07267
         kin. ener. [Kcal/mol] :      3.77744
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1527.651        E(kin)=748.123       temperature=933.017    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1936.280        E(kin)=777.500       temperature=969.655    |
 | Etotal =1158.780   grad(E)=57.001     E(BOND)=202.193    E(ANGL)=390.344    |
 | E(IMPR)=102.728    E(VDW )=11.294     E(CDIH)=133.894    E(NOE )=318.327    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1871.178        E(kin)=803.836       temperature=1002.500   |
 | Etotal =1067.341   grad(E)=56.215     E(BOND)=236.136    E(ANGL)=348.916    |
 | E(IMPR)=93.553     E(VDW )=14.127     E(CDIH)=89.547     E(NOE )=285.062    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1787.913        E(kin)=831.041       temperature=1036.428   |
 | Etotal =956.872    grad(E)=55.720     E(BOND)=200.798    E(ANGL)=314.133    |
 | E(IMPR)=91.910     E(VDW )=17.132     E(CDIH)=73.772     E(NOE )=259.129    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1775.331        E(kin)=812.729       temperature=1013.590   |
 | Etotal =962.603    grad(E)=55.550     E(BOND)=194.371    E(ANGL)=335.409    |
 | E(IMPR)=93.079     E(VDW )=17.250     E(CDIH)=73.858     E(NOE )=248.636    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1746.481        E(kin)=827.779       temperature=1032.360   |
 | Etotal =918.702    grad(E)=51.935     E(BOND)=204.073    E(ANGL)=312.204    |
 | E(IMPR)=84.067     E(VDW )=16.917     E(CDIH)=70.818     E(NOE )=230.623    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1722.233        E(kin)=833.399       temperature=1039.369   |
 | Etotal =888.833    grad(E)=51.263     E(BOND)=175.960    E(ANGL)=332.255    |
 | E(IMPR)=84.962     E(VDW )=20.916     E(CDIH)=93.983     E(NOE )=180.757    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1641.980        E(kin)=825.952       temperature=1030.082   |
 | Etotal =816.028    grad(E)=51.282     E(BOND)=187.072    E(ANGL)=294.170    |
 | E(IMPR)=80.203     E(VDW )=22.279     E(CDIH)=95.634     E(NOE )=136.670    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1582.042        E(kin)=790.905       temperature=986.373    |
 | Etotal =791.137    grad(E)=52.277     E(BOND)=209.022    E(ANGL)=287.841    |
 | E(IMPR)=94.949     E(VDW )=21.796     E(CDIH)=52.569     E(NOE )=124.959    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1528.742        E(kin)=819.250       temperature=1021.723   |
 | Etotal =709.492    grad(E)=48.923     E(BOND)=154.306    E(ANGL)=347.205    |
 | E(IMPR)=78.317     E(VDW )=20.616     E(CDIH)=47.871     E(NOE )=61.176     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1554.168        E(kin)=856.658       temperature=1068.376   |
 | Etotal =697.510    grad(E)=51.333     E(BOND)=163.229    E(ANGL)=318.487    |
 | E(IMPR)=98.701     E(VDW )=18.763     E(CDIH)=37.879     E(NOE )=60.450     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1543.774        E(kin)=796.364       temperature=993.181    |
 | Etotal =747.410    grad(E)=51.881     E(BOND)=179.451    E(ANGL)=336.396    |
 | E(IMPR)=120.364    E(VDW )=19.094     E(CDIH)=44.667     E(NOE )=47.437     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1505.472        E(kin)=785.073       temperature=979.099    |
 | Etotal =720.399    grad(E)=52.295     E(BOND)=177.735    E(ANGL)=321.741    |
 | E(IMPR)=95.680     E(VDW )=22.611     E(CDIH)=56.058     E(NOE )=46.574     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1497.800        E(kin)=800.346       temperature=998.147    |
 | Etotal =697.454    grad(E)=52.150     E(BOND)=184.909    E(ANGL)=341.002    |
 | E(IMPR)=58.332     E(VDW )=26.006     E(CDIH)=48.324     E(NOE )=38.882     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1470.507        E(kin)=776.476       temperature=968.377    |
 | Etotal =694.031    grad(E)=51.314     E(BOND)=168.248    E(ANGL)=342.921    |
 | E(IMPR)=97.188     E(VDW )=26.373     E(CDIH)=47.660     E(NOE )=11.641     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1551.197        E(kin)=792.423       temperature=988.267    |
 | Etotal =758.774    grad(E)=53.208     E(BOND)=185.538    E(ANGL)=341.772    |
 | E(IMPR)=113.536    E(VDW )=27.560     E(CDIH)=57.840     E(NOE )=32.528     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1475.430        E(kin)=774.886       temperature=966.394    |
 | Etotal =700.545    grad(E)=52.736     E(BOND)=195.739    E(ANGL)=326.256    |
 | E(IMPR)=67.255     E(VDW )=24.893     E(CDIH)=62.597     E(NOE )=23.804     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1544.446        E(kin)=775.107       temperature=966.670    |
 | Etotal =769.340    grad(E)=53.471     E(BOND)=181.655    E(ANGL)=360.219    |
 | E(IMPR)=91.095     E(VDW )=22.012     E(CDIH)=95.045     E(NOE )=19.314     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1540.578        E(kin)=825.232       temperature=1029.184   |
 | Etotal =715.346    grad(E)=52.937     E(BOND)=177.255    E(ANGL)=342.288    |
 | E(IMPR)=95.588     E(VDW )=21.071     E(CDIH)=66.679     E(NOE )=12.465     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1556.937        E(kin)=805.902       temperature=1005.076   |
 | Etotal =751.035    grad(E)=55.502     E(BOND)=210.508    E(ANGL)=337.589    |
 | E(IMPR)=74.237     E(VDW )=21.315     E(CDIH)=65.390     E(NOE )=41.998     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1559.214        E(kin)=772.469       temperature=963.380    |
 | Etotal =786.746    grad(E)=54.990     E(BOND)=196.006    E(ANGL)=343.542    |
 | E(IMPR)=125.596    E(VDW )=26.146     E(CDIH)=73.166     E(NOE )=22.290     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1565.116        E(kin)=818.285       temperature=1020.520   |
 | Etotal =746.831    grad(E)=52.503     E(BOND)=174.055    E(ANGL)=360.514    |
 | E(IMPR)=92.470     E(VDW )=29.043     E(CDIH)=77.521     E(NOE )=13.227     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1576.353        E(kin)=785.546       temperature=979.690    |
 | Etotal =790.807    grad(E)=55.846     E(BOND)=191.712    E(ANGL)=411.947    |
 | E(IMPR)=83.981     E(VDW )=31.782     E(CDIH)=59.009     E(NOE )=12.376     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1609.170        E(kin)=800.428       temperature=998.249    |
 | Etotal =808.742    grad(E)=56.011     E(BOND)=190.107    E(ANGL)=398.789    |
 | E(IMPR)=101.620    E(VDW )=31.867     E(CDIH)=64.052     E(NOE )=22.306     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1622.411        E(kin)=821.351       temperature=1024.344   |
 | Etotal =801.060    grad(E)=54.281     E(BOND)=193.679    E(ANGL)=364.494    |
 | E(IMPR)=126.719    E(VDW )=32.012     E(CDIH)=68.674     E(NOE )=15.483     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1597.842        E(kin)=820.361       temperature=1023.109   |
 | Etotal =777.481    grad(E)=56.064     E(BOND)=206.128    E(ANGL)=339.064    |
 | E(IMPR)=110.910    E(VDW )=32.942     E(CDIH)=45.344     E(NOE )=43.093     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1636.720        E(kin)=838.004       temperature=1045.113   |
 | Etotal =798.715    grad(E)=55.137     E(BOND)=194.269    E(ANGL)=361.053    |
 | E(IMPR)=109.304    E(VDW )=30.892     E(CDIH)=67.872     E(NOE )=35.325     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1598.570        E(kin)=763.167       temperature=951.779    |
 | Etotal =835.403    grad(E)=57.111     E(BOND)=200.930    E(ANGL)=429.997    |
 | E(IMPR)=105.312    E(VDW )=27.523     E(CDIH)=49.323     E(NOE )=22.317     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1607.855        E(kin)=809.180       temperature=1009.165   |
 | Etotal =798.675    grad(E)=53.835     E(BOND)=197.955    E(ANGL)=357.455    |
 | E(IMPR)=110.755    E(VDW )=22.397     E(CDIH)=51.550     E(NOE )=58.564     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1519.684        E(kin)=774.875       temperature=966.382    |
 | Etotal =744.809    grad(E)=55.351     E(BOND)=216.599    E(ANGL)=347.083    |
 | E(IMPR)=99.211     E(VDW )=21.210     E(CDIH)=35.799     E(NOE )=24.907     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1566.217        E(kin)=801.371       temperature=999.426    |
 | Etotal =764.846    grad(E)=56.061     E(BOND)=201.128    E(ANGL)=350.475    |
 | E(IMPR)=114.065    E(VDW )=19.075     E(CDIH)=44.959     E(NOE )=35.144     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1533.347        E(kin)=822.267       temperature=1025.486   |
 | Etotal =711.080    grad(E)=54.593     E(BOND)=203.853    E(ANGL)=349.773    |
 | E(IMPR)=83.554     E(VDW )=20.630     E(CDIH)=34.258     E(NOE )=19.013     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1567.621        E(kin)=808.162       temperature=1007.894   |
 | Etotal =759.459    grad(E)=54.045     E(BOND)=189.368    E(ANGL)=390.098    |
 | E(IMPR)=93.124     E(VDW )=23.582     E(CDIH)=48.911     E(NOE )=14.376     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1530.487        E(kin)=792.138       temperature=987.910    |
 | Etotal =738.350    grad(E)=55.258     E(BOND)=194.401    E(ANGL)=349.640    |
 | E(IMPR)=96.394     E(VDW )=21.892     E(CDIH)=53.729     E(NOE )=22.293     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1604.474        E(kin)=833.128       temperature=1039.031   |
 | Etotal =771.346    grad(E)=56.810     E(BOND)=201.589    E(ANGL)=378.024    |
 | E(IMPR)=78.231     E(VDW )=23.371     E(CDIH)=57.439     E(NOE )=32.692     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1608.350        E(kin)=811.150       temperature=1011.621   |
 | Etotal =797.200    grad(E)=55.801     E(BOND)=182.744    E(ANGL)=405.369    |
 | E(IMPR)=93.389     E(VDW )=24.285     E(CDIH)=65.126     E(NOE )=26.287     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1631.911        E(kin)=796.865       temperature=993.806    |
 | Etotal =835.046    grad(E)=57.233     E(BOND)=203.141    E(ANGL)=432.297    |
 | E(IMPR)=78.272     E(VDW )=24.073     E(CDIH)=65.626     E(NOE )=31.636     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1641.665        E(kin)=805.519       temperature=1004.599   |
 | Etotal =836.145    grad(E)=56.400     E(BOND)=226.125    E(ANGL)=417.366    |
 | E(IMPR)=66.301     E(VDW )=22.970     E(CDIH)=62.778     E(NOE )=40.605     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1654.978        E(kin)=815.939       temperature=1017.595   |
 | Etotal =839.039    grad(E)=59.205     E(BOND)=233.948    E(ANGL)=368.734    |
 | E(IMPR)=113.509    E(VDW )=26.459     E(CDIH)=66.654     E(NOE )=29.735     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1627.485        E(kin)=823.351       temperature=1026.838   |
 | Etotal =804.134    grad(E)=57.388     E(BOND)=219.245    E(ANGL)=365.397    |
 | E(IMPR)=102.893    E(VDW )=26.042     E(CDIH)=67.357     E(NOE )=23.200     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1663.153        E(kin)=785.835       temperature=980.050    |
 | Etotal =877.318    grad(E)=58.179     E(BOND)=240.977    E(ANGL)=401.590    |
 | E(IMPR)=114.533    E(VDW )=29.635     E(CDIH)=54.286     E(NOE )=36.297     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1658.524        E(kin)=825.619       temperature=1029.667   |
 | Etotal =832.905    grad(E)=57.970     E(BOND)=230.755    E(ANGL)=396.428    |
 | E(IMPR)=95.938     E(VDW )=33.847     E(CDIH)=47.085     E(NOE )=28.851     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1660.792        E(kin)=807.673       temperature=1007.285   |
 | Etotal =853.119    grad(E)=59.777     E(BOND)=229.499    E(ANGL)=383.445    |
 | E(IMPR)=105.198    E(VDW )=39.445     E(CDIH)=65.254     E(NOE )=30.277     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1627.098        E(kin)=836.752       temperature=1043.551   |
 | Etotal =790.346    grad(E)=54.951     E(BOND)=201.341    E(ANGL)=393.055    |
 | E(IMPR)=82.680     E(VDW )=41.779     E(CDIH)=48.097     E(NOE )=23.393     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1646.576        E(kin)=811.705       temperature=1012.313   |
 | Etotal =834.871    grad(E)=58.488     E(BOND)=226.886    E(ANGL)=412.851    |
 | E(IMPR)=104.604    E(VDW )=40.793     E(CDIH)=42.657     E(NOE )=7.082      |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1622.071        E(kin)=799.364       temperature=996.923    |
 | Etotal =822.707    grad(E)=60.323     E(BOND)=240.778    E(ANGL)=363.681    |
 | E(IMPR)=94.615     E(VDW )=39.183     E(CDIH)=50.642     E(NOE )=33.808     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1596.150        E(kin)=818.729       temperature=1021.074   |
 | Etotal =777.421    grad(E)=56.355     E(BOND)=209.855    E(ANGL)=381.593    |
 | E(IMPR)=78.510     E(VDW )=36.448     E(CDIH)=50.415     E(NOE )=20.599     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1605.955        E(kin)=770.482       temperature=960.903    |
 | Etotal =835.472    grad(E)=60.939     E(BOND)=239.212    E(ANGL)=391.451    |
 | E(IMPR)=81.424     E(VDW )=36.254     E(CDIH)=57.124     E(NOE )=30.006     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1614.031        E(kin)=819.034       temperature=1021.454   |
 | Etotal =794.997    grad(E)=58.824     E(BOND)=212.202    E(ANGL)=409.472    |
 | E(IMPR)=65.610     E(VDW )=34.024     E(CDIH)=51.132     E(NOE )=22.557     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1615.160        E(kin)=789.981       temperature=985.221    |
 | Etotal =825.179    grad(E)=59.788     E(BOND)=219.484    E(ANGL)=388.988    |
 | E(IMPR)=110.433    E(VDW )=33.416     E(CDIH)=52.267     E(NOE )=20.591     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1618.094        E(kin)=851.444       temperature=1061.874   |
 | Etotal =766.651    grad(E)=55.157     E(BOND)=185.749    E(ANGL)=380.864    |
 | E(IMPR)=92.324     E(VDW )=32.971     E(CDIH)=53.011     E(NOE )=21.732     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1639.234        E(kin)=811.391       temperature=1011.923   |
 | Etotal =827.843    grad(E)=60.640     E(BOND)=228.056    E(ANGL)=399.129    |
 | E(IMPR)=87.456     E(VDW )=30.823     E(CDIH)=56.703     E(NOE )=25.676     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1604.938        E(kin)=784.520       temperature=978.410    |
 | Etotal =820.419    grad(E)=59.987     E(BOND)=243.906    E(ANGL)=364.886    |
 | E(IMPR)=76.530     E(VDW )=31.820     E(CDIH)=59.848     E(NOE )=43.429     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1616.320        E(kin)=810.967       temperature=1011.394   |
 | Etotal =805.352    grad(E)=57.954     E(BOND)=231.231    E(ANGL)=388.814    |
 | E(IMPR)=69.868     E(VDW )=31.132     E(CDIH)=57.765     E(NOE )=26.543     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1610.743        E(kin)=815.980       temperature=1017.645   |
 | Etotal =794.763    grad(E)=58.620     E(BOND)=207.856    E(ANGL)=408.596    |
 | E(IMPR)=81.105     E(VDW )=29.883     E(CDIH)=52.975     E(NOE )=14.348     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1576.149        E(kin)=823.574       temperature=1027.116   |
 | Etotal =752.576    grad(E)=60.848     E(BOND)=219.195    E(ANGL)=355.303    |
 | E(IMPR)=94.164     E(VDW )=27.722     E(CDIH)=44.076     E(NOE )=12.116     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1602.563        E(kin)=769.735       temperature=959.971    |
 | Etotal =832.828    grad(E)=63.757     E(BOND)=268.770    E(ANGL)=388.847    |
 | E(IMPR)=75.128     E(VDW )=28.291     E(CDIH)=51.233     E(NOE )=20.559     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1615.012        E(kin)=823.944       temperature=1027.578   |
 | Etotal =791.068    grad(E)=62.400     E(BOND)=223.455    E(ANGL)=378.141    |
 | E(IMPR)=90.734     E(VDW )=24.253     E(CDIH)=44.610     E(NOE )=29.875     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1571.560        E(kin)=809.655       temperature=1009.756   |
 | Etotal =761.905    grad(E)=57.016     E(BOND)=209.641    E(ANGL)=361.381    |
 | E(IMPR)=91.655     E(VDW )=20.613     E(CDIH)=36.890     E(NOE )=41.725     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1583.638        E(kin)=754.922       temperature=941.497    |
 | Etotal =828.715    grad(E)=63.937     E(BOND)=273.166    E(ANGL)=382.963    |
 | E(IMPR)=88.345     E(VDW )=18.575     E(CDIH)=34.811     E(NOE )=30.854     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1609.794        E(kin)=822.262       temperature=1025.480   |
 | Etotal =787.532    grad(E)=61.191     E(BOND)=213.315    E(ANGL)=402.075    |
 | E(IMPR)=74.620     E(VDW )=18.232     E(CDIH)=41.248     E(NOE )=38.043     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1632.528        E(kin)=787.317       temperature=981.899    |
 | Etotal =845.210    grad(E)=61.949     E(BOND)=267.542    E(ANGL)=383.485    |
 | E(IMPR)=92.500     E(VDW )=16.384     E(CDIH)=43.636     E(NOE )=41.664     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1660.819        E(kin)=800.723       temperature=998.617    |
 | Etotal =860.096    grad(E)=60.427     E(BOND)=220.069    E(ANGL)=437.020    |
 | E(IMPR)=94.829     E(VDW )=18.478     E(CDIH)=55.199     E(NOE )=34.502     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1632.669        E(kin)=811.632       temperature=1012.223   |
 | Etotal =821.037    grad(E)=59.385     E(BOND)=240.423    E(ANGL)=409.226    |
 | E(IMPR)=74.435     E(VDW )=18.722     E(CDIH)=51.204     E(NOE )=27.025     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1608.917        E(kin)=829.448       temperature=1034.442   |
 | Etotal =779.470    grad(E)=60.301     E(BOND)=230.306    E(ANGL)=362.042    |
 | E(IMPR)=89.888     E(VDW )=19.156     E(CDIH)=38.177     E(NOE )=39.901     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1567.389        E(kin)=804.366       temperature=1003.161   |
 | Etotal =763.023    grad(E)=60.165     E(BOND)=220.958    E(ANGL)=366.278    |
 | E(IMPR)=87.212     E(VDW )=21.502     E(CDIH)=35.018     E(NOE )=32.054     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1575.474        E(kin)=796.513       temperature=993.367    |
 | Etotal =778.961    grad(E)=60.278     E(BOND)=243.394    E(ANGL)=334.781    |
 | E(IMPR)=94.263     E(VDW )=25.119     E(CDIH)=48.991     E(NOE )=32.413     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1603.281        E(kin)=814.518       temperature=1015.821   |
 | Etotal =788.763    grad(E)=59.010     E(BOND)=255.416    E(ANGL)=335.669    |
 | E(IMPR)=110.825    E(VDW )=25.392     E(CDIH)=43.592     E(NOE )=17.870     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1575.631        E(kin)=838.934       temperature=1046.272   |
 | Etotal =736.697    grad(E)=57.428     E(BOND)=213.109    E(ANGL)=383.210    |
 | E(IMPR)=62.487     E(VDW )=23.961     E(CDIH)=31.482     E(NOE )=22.448     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1575.446        E(kin)=816.927       temperature=1018.826   |
 | Etotal =758.519    grad(E)=58.241     E(BOND)=197.041    E(ANGL)=402.405    |
 | E(IMPR)=79.106     E(VDW )=22.290     E(CDIH)=33.003     E(NOE )=24.674     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1593.967        E(kin)=812.897       temperature=1013.801   |
 | Etotal =781.069    grad(E)=61.927     E(BOND)=247.853    E(ANGL)=373.684    |
 | E(IMPR)=73.953     E(VDW )=21.103     E(CDIH)=32.371     E(NOE )=32.105     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1553.458        E(kin)=817.281       temperature=1019.268   |
 | Etotal =736.177    grad(E)=61.874     E(BOND)=240.038    E(ANGL)=318.793    |
 | E(IMPR)=91.135     E(VDW )=21.890     E(CDIH)=41.134     E(NOE )=23.186     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1572.581        E(kin)=782.062       temperature=975.344    |
 | Etotal =790.519    grad(E)=62.927     E(BOND)=243.402    E(ANGL)=379.930    |
 | E(IMPR)=86.522     E(VDW )=23.667     E(CDIH)=36.034     E(NOE )=20.965     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1638.595        E(kin)=809.310       temperature=1009.326   |
 | Etotal =829.285    grad(E)=66.420     E(BOND)=273.711    E(ANGL)=387.001    |
 | E(IMPR)=79.916     E(VDW )=22.234     E(CDIH)=35.936     E(NOE )=30.487     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1603.621        E(kin)=740.404       temperature=923.391    |
 | Etotal =863.217    grad(E)=66.845     E(BOND)=296.246    E(ANGL)=409.958    |
 | E(IMPR)=80.706     E(VDW )=19.459     E(CDIH)=35.030     E(NOE )=21.818     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1596.034        E(kin)=784.100       temperature=977.887    |
 | Etotal =811.934    grad(E)=62.874     E(BOND)=257.670    E(ANGL)=382.350    |
 | E(IMPR)=88.841     E(VDW )=16.793     E(CDIH)=44.689     E(NOE )=21.591     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1607.914        E(kin)=803.596       temperature=1002.201   |
 | Etotal =804.317    grad(E)=65.704     E(BOND)=261.037    E(ANGL)=383.597    |
 | E(IMPR)=84.392     E(VDW )=14.788     E(CDIH)=42.442     E(NOE )=18.061     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1586.853        E(kin)=819.491       temperature=1022.024   |
 | Etotal =767.362    grad(E)=60.631     E(BOND)=248.064    E(ANGL)=357.987    |
 | E(IMPR)=92.036     E(VDW )=14.431     E(CDIH)=41.059     E(NOE )=13.785     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1625.420        E(kin)=774.522       temperature=965.941    |
 | Etotal =850.898    grad(E)=66.217     E(BOND)=225.548    E(ANGL)=431.626    |
 | E(IMPR)=120.536    E(VDW )=16.366     E(CDIH)=40.189     E(NOE )=16.633     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1639.057        E(kin)=781.356       temperature=974.464    |
 | Etotal =857.701    grad(E)=71.073     E(BOND)=306.526    E(ANGL)=373.951    |
 | E(IMPR)=91.306     E(VDW )=15.116     E(CDIH)=42.271     E(NOE )=28.533     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1638.064        E(kin)=771.611       temperature=962.311    |
 | Etotal =866.453    grad(E)=66.392     E(BOND)=254.756    E(ANGL)=403.127    |
 | E(IMPR)=113.582    E(VDW )=15.753     E(CDIH)=47.340     E(NOE )=31.894     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1652.599        E(kin)=800.803       temperature=998.717    |
 | Etotal =851.796    grad(E)=65.781     E(BOND)=252.402    E(ANGL)=395.681    |
 | E(IMPR)=99.489     E(VDW )=14.463     E(CDIH)=46.271     E(NOE )=43.491     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1657.291        E(kin)=814.540       temperature=1015.850   |
 | Etotal =842.751    grad(E)=65.118     E(BOND)=274.546    E(ANGL)=366.911    |
 | E(IMPR)=84.779     E(VDW )=16.868     E(CDIH)=48.529     E(NOE )=51.118     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1661.534        E(kin)=773.248       temperature=964.352    |
 | Etotal =888.286    grad(E)=69.059     E(BOND)=271.375    E(ANGL)=416.555    |
 | E(IMPR)=97.646     E(VDW )=19.191     E(CDIH)=44.366     E(NOE )=39.154     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1674.533        E(kin)=805.905       temperature=1005.080   |
 | Etotal =868.628    grad(E)=65.473     E(BOND)=266.387    E(ANGL)=397.911    |
 | E(IMPR)=103.454    E(VDW )=20.525     E(CDIH)=57.381     E(NOE )=22.969     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1650.470        E(kin)=783.907       temperature=977.646    |
 | Etotal =866.562    grad(E)=68.924     E(BOND)=287.139    E(ANGL)=393.882    |
 | E(IMPR)=95.484     E(VDW )=20.438     E(CDIH)=43.180     E(NOE )=26.439     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1654.684        E(kin)=790.952       temperature=986.432    |
 | Etotal =863.731    grad(E)=65.935     E(BOND)=258.172    E(ANGL)=426.534    |
 | E(IMPR)=78.615     E(VDW )=19.393     E(CDIH)=59.073     E(NOE )=21.944     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1642.805        E(kin)=819.123       temperature=1021.565   |
 | Etotal =823.681    grad(E)=63.986     E(BOND)=260.031    E(ANGL)=380.043    |
 | E(IMPR)=90.751     E(VDW )=19.395     E(CDIH)=49.072     E(NOE )=24.390     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1650.512        E(kin)=802.515       temperature=1000.852   |
 | Etotal =847.997    grad(E)=67.952     E(BOND)=256.088    E(ANGL)=419.582    |
 | E(IMPR)=76.873     E(VDW )=21.403     E(CDIH)=55.024     E(NOE )=19.028     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1612.166        E(kin)=805.272       temperature=1004.291   |
 | Etotal =806.894    grad(E)=62.990     E(BOND)=243.036    E(ANGL)=381.883    |
 | E(IMPR)=93.247     E(VDW )=21.606     E(CDIH)=46.672     E(NOE )=20.449     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1623.763        E(kin)=748.758       temperature=933.809    |
 | Etotal =875.005    grad(E)=67.075     E(BOND)=262.688    E(ANGL)=445.718    |
 | E(IMPR)=71.835     E(VDW )=20.186     E(CDIH)=45.118     E(NOE )=29.460     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1596.568        E(kin)=813.425       temperature=1014.459   |
 | Etotal =783.142    grad(E)=60.663     E(BOND)=241.312    E(ANGL)=365.063    |
 | E(IMPR)=92.588     E(VDW )=18.598     E(CDIH)=39.390     E(NOE )=26.191     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1615.639        E(kin)=787.938       temperature=982.672    |
 | Etotal =827.701    grad(E)=64.800     E(BOND)=238.184    E(ANGL)=422.390    |
 | E(IMPR)=87.845     E(VDW )=18.044     E(CDIH)=34.076     E(NOE )=27.161     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1625.856        E(kin)=781.694       temperature=974.886    |
 | Etotal =844.161    grad(E)=64.725     E(BOND)=243.239    E(ANGL)=395.863    |
 | E(IMPR)=103.904    E(VDW )=21.224     E(CDIH)=35.511     E(NOE )=44.421     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1650.822        E(kin)=818.909       temperature=1021.298   |
 | Etotal =831.914    grad(E)=63.484     E(BOND)=214.615    E(ANGL)=425.235    |
 | E(IMPR)=87.216     E(VDW )=24.184     E(CDIH)=37.965     E(NOE )=42.698     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1629.544        E(kin)=806.928       temperature=1006.356   |
 | Etotal =822.616    grad(E)=61.877     E(BOND)=257.081    E(ANGL)=380.398    |
 | E(IMPR)=74.584     E(VDW )=24.658     E(CDIH)=37.643     E(NOE )=48.253     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1617.183        E(kin)=822.127       temperature=1025.311   |
 | Etotal =795.056    grad(E)=66.401     E(BOND)=259.100    E(ANGL)=356.806    |
 | E(IMPR)=69.030     E(VDW )=23.593     E(CDIH)=32.305     E(NOE )=54.223     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1624.616        E(kin)=803.379       temperature=1001.930   |
 | Etotal =821.236    grad(E)=63.801     E(BOND)=265.416    E(ANGL)=371.210    |
 | E(IMPR)=72.446     E(VDW )=24.840     E(CDIH)=27.360     E(NOE )=59.964     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1669.689        E(kin)=820.753       temperature=1023.598   |
 | Etotal =848.936    grad(E)=62.094     E(BOND)=239.024    E(ANGL)=401.895    |
 | E(IMPR)=85.050     E(VDW )=28.599     E(CDIH)=32.193     E(NOE )=62.175     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1625.012        E(kin)=794.497       temperature=990.853    |
 | Etotal =830.515    grad(E)=64.924     E(BOND)=263.646    E(ANGL)=377.975    |
 | E(IMPR)=78.341     E(VDW )=32.383     E(CDIH)=24.134     E(NOE )=54.036     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1632.804        E(kin)=818.046       temperature=1020.222   |
 | Etotal =814.757    grad(E)=64.610     E(BOND)=223.552    E(ANGL)=397.803    |
 | E(IMPR)=82.755     E(VDW )=34.144     E(CDIH)=19.217     E(NOE )=57.286     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1653.833        E(kin)=826.108       temperature=1030.276   |
 | Etotal =827.725    grad(E)=64.314     E(BOND)=241.409    E(ANGL)=387.012    |
 | E(IMPR)=81.389     E(VDW )=31.824     E(CDIH)=27.657     E(NOE )=58.433     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1642.293        E(kin)=781.325       temperature=974.425    |
 | Etotal =860.968    grad(E)=65.976     E(BOND)=275.638    E(ANGL)=413.618    |
 | E(IMPR)=83.680     E(VDW )=29.188     E(CDIH)=22.396     E(NOE )=36.449     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1594.475        E(kin)=796.756       temperature=993.671    |
 | Etotal =797.719    grad(E)=65.444     E(BOND)=255.139    E(ANGL)=375.597    |
 | E(IMPR)=75.337     E(VDW )=23.427     E(CDIH)=22.557     E(NOE )=45.662     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1584.060        E(kin)=817.854       temperature=1019.982   |
 | Etotal =766.206    grad(E)=64.088     E(BOND)=254.184    E(ANGL)=376.890    |
 | E(IMPR)=73.516     E(VDW )=18.077     E(CDIH)=17.307     E(NOE )=26.233     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1563.261        E(kin)=753.289       temperature=939.461    |
 | Etotal =809.971    grad(E)=66.489     E(BOND)=312.423    E(ANGL)=380.329    |
 | E(IMPR)=70.630     E(VDW )=16.216     E(CDIH)=16.557     E(NOE )=13.817     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1620.115        E(kin)=784.531       temperature=978.424    |
 | Etotal =835.584    grad(E)=68.018     E(BOND)=238.142    E(ANGL)=438.700    |
 | E(IMPR)=84.752     E(VDW )=16.134     E(CDIH)=20.415     E(NOE )=37.441     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1586.121        E(kin)=808.637       temperature=1008.488   |
 | Etotal =777.483    grad(E)=65.014     E(BOND)=258.328    E(ANGL)=382.240    |
 | E(IMPR)=73.521     E(VDW )=17.000     E(CDIH)=28.251     E(NOE )=18.143     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1582.758        E(kin)=792.272       temperature=988.078    |
 | Etotal =790.485    grad(E)=62.430     E(BOND)=227.127    E(ANGL)=420.245    |
 | E(IMPR)=78.363     E(VDW )=20.141     E(CDIH)=26.039     E(NOE )=18.570     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1607.862        E(kin)=841.341       temperature=1049.274   |
 | Etotal =766.521    grad(E)=62.004     E(BOND)=253.685    E(ANGL)=377.094    |
 | E(IMPR)=64.102     E(VDW )=20.666     E(CDIH)=36.263     E(NOE )=14.712     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1594.047        E(kin)=779.152       temperature=971.716    |
 | Etotal =814.894    grad(E)=64.822     E(BOND)=294.919    E(ANGL)=369.986    |
 | E(IMPR)=78.784     E(VDW )=21.761     E(CDIH)=31.147     E(NOE )=18.297     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1606.052        E(kin)=780.267       temperature=973.105    |
 | Etotal =825.785    grad(E)=64.977     E(BOND)=259.526    E(ANGL)=405.419    |
 | E(IMPR)=90.116     E(VDW )=22.456     E(CDIH)=26.801     E(NOE )=21.467     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1615.289        E(kin)=791.162       temperature=986.693    |
 | Etotal =824.128    grad(E)=66.560     E(BOND)=273.797    E(ANGL)=399.264    |
 | E(IMPR)=88.609     E(VDW )=21.866     E(CDIH)=27.269     E(NOE )=13.322     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1619.949        E(kin)=839.890       temperature=1047.465   |
 | Etotal =780.059    grad(E)=63.587     E(BOND)=264.531    E(ANGL)=355.965    |
 | E(IMPR)=86.124     E(VDW )=20.286     E(CDIH)=30.949     E(NOE )=22.204     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1604.494        E(kin)=822.138       temperature=1025.325   |
 | Etotal =782.356    grad(E)=64.767     E(BOND)=271.509    E(ANGL)=372.129    |
 | E(IMPR)=67.047     E(VDW )=17.694     E(CDIH)=30.272     E(NOE )=23.705     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1563.010        E(kin)=806.756       temperature=1006.142   |
 | Etotal =756.253    grad(E)=63.767     E(BOND)=263.932    E(ANGL)=358.090    |
 | E(IMPR)=67.744     E(VDW )=19.844     E(CDIH)=20.094     E(NOE )=26.549     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1584.019        E(kin)=761.584       temperature=949.805    |
 | Etotal =822.435    grad(E)=64.929     E(BOND)=267.411    E(ANGL)=414.336    |
 | E(IMPR)=71.668     E(VDW )=18.124     E(CDIH)=15.163     E(NOE )=35.733     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1613.704        E(kin)=823.461       temperature=1026.975   |
 | Etotal =790.243    grad(E)=65.757     E(BOND)=258.734    E(ANGL)=371.650    |
 | E(IMPR)=80.904     E(VDW )=19.350     E(CDIH)=12.841     E(NOE )=46.764     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1594.618        E(kin)=847.232       temperature=1056.621   |
 | Etotal =747.387    grad(E)=63.063     E(BOND)=219.573    E(ANGL)=377.465    |
 | E(IMPR)=79.736     E(VDW )=17.489     E(CDIH)=17.641     E(NOE )=35.482     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1618.393        E(kin)=798.821       temperature=996.246    |
 | Etotal =819.572    grad(E)=64.081     E(BOND)=270.847    E(ANGL)=386.229    |
 | E(IMPR)=82.597     E(VDW )=19.533     E(CDIH)=31.351     E(NOE )=29.015     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1603.312        E(kin)=851.991       temperature=1062.556   |
 | Etotal =751.321    grad(E)=61.233     E(BOND)=224.382    E(ANGL)=377.227    |
 | E(IMPR)=68.223     E(VDW )=18.702     E(CDIH)=17.490     E(NOE )=45.298     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1570.055        E(kin)=830.822       temperature=1036.155   |
 | Etotal =739.233    grad(E)=62.575     E(BOND)=229.311    E(ANGL)=357.568    |
 | E(IMPR)=87.639     E(VDW )=18.397     E(CDIH)=11.851     E(NOE )=34.466     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1563.423        E(kin)=792.274       temperature=988.080    |
 | Etotal =771.149    grad(E)=62.516     E(BOND)=243.518    E(ANGL)=387.493    |
 | E(IMPR)=80.589     E(VDW )=19.605     E(CDIH)=18.623     E(NOE )=21.322     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1559.793        E(kin)=793.015       temperature=989.004    |
 | Etotal =766.778    grad(E)=63.529     E(BOND)=244.516    E(ANGL)=387.401    |
 | E(IMPR)=72.444     E(VDW )=21.176     E(CDIH)=26.884     E(NOE )=14.358     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1598.173        E(kin)=798.945       temperature=996.399    |
 | Etotal =799.228    grad(E)=62.509     E(BOND)=258.415    E(ANGL)=371.369    |
 | E(IMPR)=83.207     E(VDW )=21.071     E(CDIH)=39.115     E(NOE )=26.051     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1591.778        E(kin)=793.799       temperature=989.982    |
 | Etotal =797.979    grad(E)=64.925     E(BOND)=260.994    E(ANGL)=390.689    |
 | E(IMPR)=77.198     E(VDW )=19.943     E(CDIH)=36.652     E(NOE )=12.503     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1572.628        E(kin)=793.250       temperature=989.298    |
 | Etotal =779.377    grad(E)=65.630     E(BOND)=257.651    E(ANGL)=397.217    |
 | E(IMPR)=59.527     E(VDW )=18.839     E(CDIH)=28.631     E(NOE )=17.512     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1592.341        E(kin)=807.683       temperature=1007.297   |
 | Etotal =784.658    grad(E)=65.389     E(BOND)=257.788    E(ANGL)=393.857    |
 | E(IMPR)=67.056     E(VDW )=18.058     E(CDIH)=23.837     E(NOE )=24.061     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1572.101        E(kin)=788.674       temperature=983.590    |
 | Etotal =783.427    grad(E)=68.080     E(BOND)=272.781    E(ANGL)=363.884    |
 | E(IMPR)=74.906     E(VDW )=19.065     E(CDIH)=26.636     E(NOE )=26.155     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1610.017        E(kin)=756.783       temperature=943.818    |
 | Etotal =853.234    grad(E)=67.917     E(BOND)=305.743    E(ANGL)=387.328    |
 | E(IMPR)=74.257     E(VDW )=22.561     E(CDIH)=31.558     E(NOE )=31.787     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1617.739        E(kin)=809.137       temperature=1009.111   |
 | Etotal =808.601    grad(E)=66.428     E(BOND)=263.051    E(ANGL)=386.632    |
 | E(IMPR)=73.605     E(VDW )=23.149     E(CDIH)=31.096     E(NOE )=31.069     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1604.699        E(kin)=841.064       temperature=1048.928   |
 | Etotal =763.635    grad(E)=64.454     E(BOND)=247.605    E(ANGL)=369.186    |
 | E(IMPR)=74.542     E(VDW )=24.500     E(CDIH)=26.412     E(NOE )=21.389     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1621.329        E(kin)=800.558       temperature=998.411    |
 | Etotal =820.771    grad(E)=68.743     E(BOND)=279.822    E(ANGL)=390.303    |
 | E(IMPR)=62.489     E(VDW )=24.912     E(CDIH)=35.689     E(NOE )=27.556     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1619.706        E(kin)=776.574       temperature=968.500    |
 | Etotal =843.132    grad(E)=68.758     E(BOND)=268.198    E(ANGL)=410.879    |
 | E(IMPR)=67.979     E(VDW )=27.068     E(CDIH)=40.537     E(NOE )=28.471     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1629.700        E(kin)=790.029       temperature=985.280    |
 | Etotal =839.672    grad(E)=69.883     E(BOND)=296.123    E(ANGL)=384.629    |
 | E(IMPR)=63.610     E(VDW )=27.789     E(CDIH)=38.370     E(NOE )=29.149     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1623.048        E(kin)=837.902       temperature=1044.985   |
 | Etotal =785.146    grad(E)=62.931     E(BOND)=253.810    E(ANGL)=357.998    |
 | E(IMPR)=103.597    E(VDW )=27.071     E(CDIH)=24.810     E(NOE )=17.860     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1600.997        E(kin)=801.761       temperature=999.913    |
 | Etotal =799.236    grad(E)=65.139     E(BOND)=262.848    E(ANGL)=389.558    |
 | E(IMPR)=71.891     E(VDW )=28.650     E(CDIH)=23.006     E(NOE )=23.281     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1629.154        E(kin)=754.936       temperature=941.514    |
 | Etotal =874.218    grad(E)=68.486     E(BOND)=290.485    E(ANGL)=437.650    |
 | E(IMPR)=76.214     E(VDW )=27.092     E(CDIH)=20.630     E(NOE )=22.147     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1616.569        E(kin)=802.140       temperature=1000.384   |
 | Etotal =814.429    grad(E)=64.921     E(BOND)=258.660    E(ANGL)=402.609    |
 | E(IMPR)=91.861     E(VDW )=26.204     E(CDIH)=21.311     E(NOE )=13.784     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1561.971        E(kin)=827.169       temperature=1031.600   |
 | Etotal =734.802    grad(E)=63.764     E(BOND)=250.496    E(ANGL)=330.420    |
 | E(IMPR)=80.544     E(VDW )=23.961     E(CDIH)=22.610     E(NOE )=26.771     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1600.910        E(kin)=815.854       temperature=1017.487   |
 | Etotal =785.056    grad(E)=64.238     E(BOND)=266.885    E(ANGL)=354.768    |
 | E(IMPR)=95.321     E(VDW )=21.627     E(CDIH)=18.896     E(NOE )=27.559     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1561.232        E(kin)=846.596       temperature=1055.828   |
 | Etotal =714.636    grad(E)=62.617     E(BOND)=220.546    E(ANGL)=364.189    |
 | E(IMPR)=80.811     E(VDW )=20.757     E(CDIH)=14.084     E(NOE )=14.248     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1572.636        E(kin)=784.251       temperature=978.075    |
 | Etotal =788.385    grad(E)=64.864     E(BOND)=260.141    E(ANGL)=403.792    |
 | E(IMPR)=75.757     E(VDW )=21.921     E(CDIH)=15.194     E(NOE )=11.582     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1589.178        E(kin)=795.186       temperature=991.712    |
 | Etotal =793.992    grad(E)=64.891     E(BOND)=265.421    E(ANGL)=373.605    |
 | E(IMPR)=101.043    E(VDW )=20.002     E(CDIH)=13.877     E(NOE )=20.044     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1570.551        E(kin)=819.031       temperature=1021.450   |
 | Etotal =751.520    grad(E)=64.105     E(BOND)=238.273    E(ANGL)=385.099    |
 | E(IMPR)=73.297     E(VDW )=18.340     E(CDIH)=12.239     E(NOE )=24.272     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1574.149        E(kin)=792.697       temperature=988.608    |
 | Etotal =781.452    grad(E)=62.932     E(BOND)=257.301    E(ANGL)=382.472    |
 | E(IMPR)=72.664     E(VDW )=17.500     E(CDIH)=22.866     E(NOE )=28.649     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1597.989        E(kin)=807.561       temperature=1007.145   |
 | Etotal =790.428    grad(E)=66.551     E(BOND)=287.090    E(ANGL)=343.844    |
 | E(IMPR)=81.575     E(VDW )=18.462     E(CDIH)=29.659     E(NOE )=29.799     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1597.048        E(kin)=836.195       temperature=1042.856   |
 | Etotal =760.853    grad(E)=62.745     E(BOND)=232.142    E(ANGL)=386.058    |
 | E(IMPR)=83.885     E(VDW )=18.314     E(CDIH)=19.548     E(NOE )=20.906     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1562.740        E(kin)=794.779       temperature=991.204    |
 | Etotal =767.961    grad(E)=67.486     E(BOND)=269.039    E(ANGL)=381.870    |
 | E(IMPR)=69.607     E(VDW )=15.820     E(CDIH)=21.555     E(NOE )=10.069     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1555.092        E(kin)=853.804       temperature=1064.817   |
 | Etotal =701.288    grad(E)=62.069     E(BOND)=219.507    E(ANGL)=339.581    |
 | E(IMPR)=77.277     E(VDW )=14.996     E(CDIH)=20.277     E(NOE )=29.651     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1570.199        E(kin)=838.446       temperature=1045.663   |
 | Etotal =731.754    grad(E)=61.746     E(BOND)=241.870    E(ANGL)=336.649    |
 | E(IMPR)=91.006     E(VDW )=14.508     E(CDIH)=22.864     E(NOE )=24.857     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1540.537        E(kin)=835.450       temperature=1041.928   |
 | Etotal =705.086    grad(E)=63.649     E(BOND)=254.994    E(ANGL)=321.165    |
 | E(IMPR)=67.990     E(VDW )=15.629     E(CDIH)=22.013     E(NOE )=23.296     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1605.513        E(kin)=806.301       temperature=1005.574   |
 | Etotal =799.212    grad(E)=67.929     E(BOND)=286.202    E(ANGL)=361.854    |
 | E(IMPR)=98.476     E(VDW )=16.789     E(CDIH)=19.279     E(NOE )=16.611     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1568.717        E(kin)=799.802       temperature=997.469    |
 | Etotal =768.915    grad(E)=64.971     E(BOND)=278.281    E(ANGL)=343.070    |
 | E(IMPR)=89.996     E(VDW )=16.273     E(CDIH)=25.616     E(NOE )=15.679     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1614.384        E(kin)=830.968       temperature=1036.338   |
 | Etotal =783.416    grad(E)=68.108     E(BOND)=288.444    E(ANGL)=346.617    |
 | E(IMPR)=71.382     E(VDW )=15.468     E(CDIH)=40.645     E(NOE )=20.860     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1601.605        E(kin)=830.807       temperature=1036.137   |
 | Etotal =770.798    grad(E)=64.573     E(BOND)=285.362    E(ANGL)=342.174    |
 | E(IMPR)=87.425     E(VDW )=15.659     E(CDIH)=25.188     E(NOE )=14.990     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1615.022        E(kin)=814.643       temperature=1015.977   |
 | Etotal =800.379    grad(E)=67.766     E(BOND)=260.095    E(ANGL)=399.756    |
 | E(IMPR)=67.384     E(VDW )=16.768     E(CDIH)=27.002     E(NOE )=29.374     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1587.163        E(kin)=817.398       temperature=1019.413   |
 | Etotal =769.765    grad(E)=65.937     E(BOND)=283.487    E(ANGL)=347.228    |
 | E(IMPR)=67.175     E(VDW )=15.161     E(CDIH)=32.687     E(NOE )=24.027     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1597.608        E(kin)=825.282       temperature=1029.246   |
 | Etotal =772.326    grad(E)=67.647     E(BOND)=281.936    E(ANGL)=360.621    |
 | E(IMPR)=68.063     E(VDW )=14.084     E(CDIH)=25.405     E(NOE )=22.216     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1580.349        E(kin)=782.602       temperature=976.017    |
 | Etotal =797.748    grad(E)=66.381     E(BOND)=282.953    E(ANGL)=370.667    |
 | E(IMPR)=75.076     E(VDW )=16.312     E(CDIH)=36.937     E(NOE )=15.802     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1596.376        E(kin)=795.446       temperature=992.036    |
 | Etotal =800.930    grad(E)=64.950     E(BOND)=262.123    E(ANGL)=393.242    |
 | E(IMPR)=73.640     E(VDW )=16.787     E(CDIH)=42.279     E(NOE )=12.858     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1609.509        E(kin)=767.938       temperature=957.730    |
 | Etotal =841.571    grad(E)=67.422     E(BOND)=291.029    E(ANGL)=407.912    |
 | E(IMPR)=70.969     E(VDW )=14.589     E(CDIH)=38.885     E(NOE )=18.187     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1600.414        E(kin)=782.046       temperature=975.324    |
 | Etotal =818.368    grad(E)=67.904     E(BOND)=290.499    E(ANGL)=359.279    |
 | E(IMPR)=85.875     E(VDW )=14.272     E(CDIH)=33.600     E(NOE )=34.843     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1593.139        E(kin)=796.656       temperature=993.546    |
 | Etotal =796.483    grad(E)=66.866     E(BOND)=289.744    E(ANGL)=362.375    |
 | E(IMPR)=64.998     E(VDW )=14.500     E(CDIH)=37.257     E(NOE )=27.609     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1602.857        E(kin)=812.706       temperature=1013.562   |
 | Etotal =790.151    grad(E)=66.052     E(BOND)=279.682    E(ANGL)=348.748    |
 | E(IMPR)=82.267     E(VDW )=15.334     E(CDIH)=44.366     E(NOE )=19.755     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1636.391        E(kin)=827.490       temperature=1031.999   |
 | Etotal =808.901    grad(E)=66.359     E(BOND)=286.832    E(ANGL)=345.003    |
 | E(IMPR)=81.375     E(VDW )=15.901     E(CDIH)=58.513     E(NOE )=21.277     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1599.148        E(kin)=811.635       temperature=1012.226   |
 | Etotal =787.513    grad(E)=65.307     E(BOND)=252.113    E(ANGL)=371.378    |
 | E(IMPR)=94.791     E(VDW )=14.399     E(CDIH)=38.712     E(NOE )=16.119     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1577.731        E(kin)=807.157       temperature=1006.642   |
 | Etotal =770.574    grad(E)=65.008     E(BOND)=247.947    E(ANGL)=387.152    |
 | E(IMPR)=72.659     E(VDW )=14.248     E(CDIH)=28.472     E(NOE )=20.097     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1596.930        E(kin)=789.325       temperature=984.403    |
 | Etotal =807.605    grad(E)=68.046     E(BOND)=303.676    E(ANGL)=369.982    |
 | E(IMPR)=79.095     E(VDW )=13.570     E(CDIH)=26.750     E(NOE )=14.533     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1584.180        E(kin)=828.944       temperature=1033.813   |
 | Etotal =755.236    grad(E)=66.458     E(BOND)=258.365    E(ANGL)=360.948    |
 | E(IMPR)=82.671     E(VDW )=14.443     E(CDIH)=18.914     E(NOE )=19.896     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1579.351        E(kin)=816.107       temperature=1017.804   |
 | Etotal =763.244    grad(E)=64.668     E(BOND)=264.420    E(ANGL)=352.150    |
 | E(IMPR)=76.895     E(VDW )=15.664     E(CDIH)=14.053     E(NOE )=40.061     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1601.048        E(kin)=764.670       temperature=953.655    |
 | Etotal =836.378    grad(E)=69.834     E(BOND)=272.918    E(ANGL)=427.354    |
 | E(IMPR)=79.438     E(VDW )=17.425     E(CDIH)=15.150     E(NOE )=24.092     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1588.395        E(kin)=778.596       temperature=971.022    |
 | Etotal =809.799    grad(E)=67.922     E(BOND)=260.345    E(ANGL)=388.236    |
 | E(IMPR)=94.607     E(VDW )=20.133     E(CDIH)=18.896     E(NOE )=27.581     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1615.966        E(kin)=823.885       temperature=1027.504   |
 | Etotal =792.081    grad(E)=66.956     E(BOND)=288.202    E(ANGL)=342.865    |
 | E(IMPR)=70.558     E(VDW )=22.164     E(CDIH)=28.439     E(NOE )=39.851     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1602.996        E(kin)=807.628       temperature=1007.229   |
 | Etotal =795.369    grad(E)=72.609     E(BOND)=297.903    E(ANGL)=373.093    |
 | E(IMPR)=51.122     E(VDW )=23.400     E(CDIH)=24.203     E(NOE )=25.648     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1622.592        E(kin)=849.016       temperature=1058.846   |
 | Etotal =773.576    grad(E)=69.102     E(BOND)=291.190    E(ANGL)=341.021    |
 | E(IMPR)=69.479     E(VDW )=25.467     E(CDIH)=24.120     E(NOE )=22.299     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1614.213        E(kin)=822.331       temperature=1025.565   |
 | Etotal =791.882    grad(E)=68.530     E(BOND)=286.816    E(ANGL)=350.062    |
 | E(IMPR)=80.598     E(VDW )=25.640     E(CDIH)=20.449     E(NOE )=28.317     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1638.208        E(kin)=825.171       temperature=1029.108   |
 | Etotal =813.037    grad(E)=68.297     E(BOND)=282.506    E(ANGL)=362.992    |
 | E(IMPR)=89.344     E(VDW )=27.795     E(CDIH)=29.707     E(NOE )=20.692     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1625.957        E(kin)=783.545       temperature=977.194    |
 | Etotal =842.411    grad(E)=72.690     E(BOND)=286.600    E(ANGL)=392.811    |
 | E(IMPR)=100.880    E(VDW )=30.539     E(CDIH)=18.685     E(NOE )=12.896     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1622.190        E(kin)=811.442       temperature=1011.986   |
 | Etotal =810.748    grad(E)=72.128     E(BOND)=301.976    E(ANGL)=363.882    |
 | E(IMPR)=74.526     E(VDW )=30.068     E(CDIH)=23.095     E(NOE )=17.201     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1664.607        E(kin)=810.706       temperature=1011.067   |
 | Etotal =853.901    grad(E)=68.322     E(BOND)=295.146    E(ANGL)=396.406    |
 | E(IMPR)=84.173     E(VDW )=26.710     E(CDIH)=30.471     E(NOE )=20.995     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1629.770        E(kin)=810.672       temperature=1011.025   |
 | Etotal =819.098    grad(E)=70.021     E(BOND)=271.712    E(ANGL)=419.095    |
 | E(IMPR)=78.641     E(VDW )=26.329     E(CDIH)=18.357     E(NOE )=4.965      |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1643.282        E(kin)=838.431       temperature=1045.645   |
 | Etotal =804.851    grad(E)=67.548     E(BOND)=244.425    E(ANGL)=380.807    |
 | E(IMPR)=105.237    E(VDW )=25.185     E(CDIH)=28.310     E(NOE )=20.888     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1630.082        E(kin)=863.148       temperature=1076.471   |
 | Etotal =766.934    grad(E)=66.627     E(BOND)=265.411    E(ANGL)=354.959    |
 | E(IMPR)=79.095     E(VDW )=24.262     E(CDIH)=22.775     E(NOE )=20.431     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1608.853        E(kin)=802.518       temperature=1000.856   |
 | Etotal =806.335    grad(E)=70.439     E(BOND)=281.564    E(ANGL)=392.734    |
 | E(IMPR)=77.330     E(VDW )=21.750     E(CDIH)=18.441     E(NOE )=14.517     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1612.569        E(kin)=775.056       temperature=966.606    |
 | Etotal =837.513    grad(E)=72.420     E(BOND)=313.209    E(ANGL)=385.494    |
 | E(IMPR)=76.161     E(VDW )=20.711     E(CDIH)=24.503     E(NOE )=17.433     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1595.249        E(kin)=763.053       temperature=951.638    |
 | Etotal =832.196    grad(E)=73.375     E(BOND)=297.033    E(ANGL)=401.689    |
 | E(IMPR)=70.704     E(VDW )=20.952     E(CDIH)=29.644     E(NOE )=12.173     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1633.468        E(kin)=800.252       temperature=998.031    |
 | Etotal =833.216    grad(E)=70.637     E(BOND)=283.196    E(ANGL)=370.377    |
 | E(IMPR)=91.035     E(VDW )=20.707     E(CDIH)=52.429     E(NOE )=15.472     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1589.771        E(kin)=826.685       temperature=1030.996   |
 | Etotal =763.086    grad(E)=67.326     E(BOND)=283.943    E(ANGL)=351.601    |
 | E(IMPR)=66.086     E(VDW )=17.508     E(CDIH)=26.608     E(NOE )=17.341     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1598.539        E(kin)=771.309       temperature=961.934    |
 | Etotal =827.231    grad(E)=70.283     E(BOND)=273.433    E(ANGL)=397.130    |
 | E(IMPR)=87.402     E(VDW )=15.561     E(CDIH)=22.241     E(NOE )=31.464     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1634.738        E(kin)=727.587       temperature=907.406    |
 | Etotal =907.151    grad(E)=74.279     E(BOND)=317.569    E(ANGL)=413.831    |
 | E(IMPR)=101.346    E(VDW )=14.736     E(CDIH)=17.968     E(NOE )=41.701     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1626.101        E(kin)=798.307       temperature=995.604    |
 | Etotal =827.794    grad(E)=70.112     E(BOND)=273.234    E(ANGL)=405.742    |
 | E(IMPR)=75.618     E(VDW )=15.252     E(CDIH)=28.889     E(NOE )=29.060     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1616.647        E(kin)=753.728       temperature=940.008    |
 | Etotal =862.919    grad(E)=74.955     E(BOND)=309.397    E(ANGL)=387.990    |
 | E(IMPR)=78.780     E(VDW )=16.813     E(CDIH)=43.014     E(NOE )=26.925     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1603.649        E(kin)=809.912       temperature=1010.078   |
 | Etotal =793.737    grad(E)=68.636     E(BOND)=300.335    E(ANGL)=364.723    |
 | E(IMPR)=60.674     E(VDW )=18.516     E(CDIH)=29.703     E(NOE )=19.786     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1615.919        E(kin)=835.478       temperature=1041.962   |
 | Etotal =780.441    grad(E)=67.768     E(BOND)=276.276    E(ANGL)=350.239    |
 | E(IMPR)=83.097     E(VDW )=18.335     E(CDIH)=33.465     E(NOE )=19.029     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1623.155        E(kin)=809.359       temperature=1009.388   |
 | Etotal =813.795    grad(E)=71.796     E(BOND)=279.656    E(ANGL)=389.265    |
 | E(IMPR)=76.753     E(VDW )=16.939     E(CDIH)=31.655     E(NOE )=19.528     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1616.716        E(kin)=804.177       temperature=1002.925   |
 | Etotal =812.539    grad(E)=72.490     E(BOND)=307.487    E(ANGL)=362.862    |
 | E(IMPR)=74.133     E(VDW )=16.116     E(CDIH)=33.825     E(NOE )=18.117     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1614.731        E(kin)=820.244       temperature=1022.962   |
 | Etotal =794.487    grad(E)=71.136     E(BOND)=306.522    E(ANGL)=354.651    |
 | E(IMPR)=59.435     E(VDW )=14.540     E(CDIH)=28.346     E(NOE )=30.993     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1610.666        E(kin)=829.114       temperature=1034.025   |
 | Etotal =781.552    grad(E)=68.482     E(BOND)=293.959    E(ANGL)=361.688    |
 | E(IMPR)=72.353     E(VDW )=13.989     E(CDIH)=21.660     E(NOE )=17.904     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1582.091        E(kin)=823.585       temperature=1027.129   |
 | Etotal =758.506    grad(E)=67.043     E(BOND)=263.008    E(ANGL)=361.299    |
 | E(IMPR)=76.866     E(VDW )=12.282     E(CDIH)=27.554     E(NOE )=17.497     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1610.382        E(kin)=819.183       temperature=1021.640   |
 | Etotal =791.199    grad(E)=70.887     E(BOND)=299.187    E(ANGL)=360.990    |
 | E(IMPR)=79.372     E(VDW )=12.324     E(CDIH)=26.394     E(NOE )=12.932     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1582.021        E(kin)=793.484       temperature=989.589    |
 | Etotal =788.537    grad(E)=70.445     E(BOND)=292.711    E(ANGL)=390.857    |
 | E(IMPR)=49.234     E(VDW )=13.308     E(CDIH)=26.341     E(NOE )=16.087     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1576.591        E(kin)=760.165       temperature=948.036    |
 | Etotal =816.425    grad(E)=72.842     E(BOND)=301.088    E(ANGL)=401.487    |
 | E(IMPR)=65.999     E(VDW )=13.430     E(CDIH)=19.707     E(NOE )=14.715     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1596.890        E(kin)=778.346       temperature=970.710    |
 | Etotal =818.544    grad(E)=74.697     E(BOND)=305.552    E(ANGL)=419.179    |
 | E(IMPR)=48.465     E(VDW )=15.187     E(CDIH)=20.605     E(NOE )=9.557      |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1617.602        E(kin)=757.114       temperature=944.230    |
 | Etotal =860.489    grad(E)=71.985     E(BOND)=292.419    E(ANGL)=436.824    |
 | E(IMPR)=83.700     E(VDW )=16.144     E(CDIH)=16.827     E(NOE )=14.575     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1620.227        E(kin)=813.309       temperature=1014.315   |
 | Etotal =806.918    grad(E)=70.089     E(BOND)=308.224    E(ANGL)=385.593    |
 | E(IMPR)=73.186     E(VDW )=17.475     E(CDIH)=11.510     E(NOE )=10.930     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1585.668        E(kin)=797.370       temperature=994.436    |
 | Etotal =788.298    grad(E)=70.620     E(BOND)=314.648    E(ANGL)=355.644    |
 | E(IMPR)=78.430     E(VDW )=18.086     E(CDIH)=14.012     E(NOE )=7.477      |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1578.039        E(kin)=799.230       temperature=996.756    |
 | Etotal =778.809    grad(E)=69.053     E(BOND)=319.678    E(ANGL)=336.231    |
 | E(IMPR)=71.512     E(VDW )=18.917     E(CDIH)=19.070     E(NOE )=13.402     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1599.445        E(kin)=769.016       temperature=959.074    |
 | Etotal =830.430    grad(E)=71.885     E(BOND)=313.224    E(ANGL)=384.244    |
 | E(IMPR)=75.363     E(VDW )=20.306     E(CDIH)=21.613     E(NOE )=15.679     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1604.525        E(kin)=791.014       temperature=986.509    |
 | Etotal =813.510    grad(E)=70.832     E(BOND)=295.275    E(ANGL)=360.650    |
 | E(IMPR)=100.041    E(VDW )=21.327     E(CDIH)=18.398     E(NOE )=17.819     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1590.087        E(kin)=782.176       temperature=975.487    |
 | Etotal =807.911    grad(E)=71.521     E(BOND)=301.532    E(ANGL)=387.260    |
 | E(IMPR)=80.051     E(VDW )=20.859     E(CDIH)=9.722      E(NOE )=8.486      |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1600.885        E(kin)=787.291       temperature=981.865    |
 | Etotal =813.595    grad(E)=69.119     E(BOND)=268.401    E(ANGL)=387.572    |
 | E(IMPR)=112.295    E(VDW )=18.442     E(CDIH)=12.634     E(NOE )=14.250     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1624.302        E(kin)=817.567       temperature=1019.625   |
 | Etotal =806.735    grad(E)=71.472     E(BOND)=294.235    E(ANGL)=363.499    |
 | E(IMPR)=79.811     E(VDW )=18.006     E(CDIH)=17.067     E(NOE )=34.117     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1634.356        E(kin)=849.638       temperature=1059.622   |
 | Etotal =784.718    grad(E)=69.586     E(BOND)=308.474    E(ANGL)=341.877    |
 | E(IMPR)=73.914     E(VDW )=16.251     E(CDIH)=17.547     E(NOE )=26.655     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1620.462        E(kin)=816.502       temperature=1018.296   |
 | Etotal =803.961    grad(E)=69.776     E(BOND)=307.714    E(ANGL)=350.867    |
 | E(IMPR)=87.543     E(VDW )=16.105     E(CDIH)=19.916     E(NOE )=21.817     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1606.157        E(kin)=801.337       temperature=999.383    |
 | Etotal =804.820    grad(E)=69.604     E(BOND)=277.399    E(ANGL)=386.271    |
 | E(IMPR)=82.069     E(VDW )=15.498     E(CDIH)=23.362     E(NOE )=20.221     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1610.787        E(kin)=791.041       temperature=986.543    |
 | Etotal =819.747    grad(E)=69.163     E(BOND)=281.269    E(ANGL)=412.100    |
 | E(IMPR)=70.647     E(VDW )=17.580     E(CDIH)=22.147     E(NOE )=16.004     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1608.449        E(kin)=764.899       temperature=953.939    |
 | Etotal =843.550    grad(E)=74.365     E(BOND)=351.517    E(ANGL)=336.846    |
 | E(IMPR)=87.623     E(VDW )=16.830     E(CDIH)=30.222     E(NOE )=20.514     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1654.980        E(kin)=859.558       temperature=1071.993   |
 | Etotal =795.423    grad(E)=67.089     E(BOND)=264.440    E(ANGL)=368.091    |
 | E(IMPR)=89.398     E(VDW )=19.260     E(CDIH)=29.843     E(NOE )=24.391     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1643.040        E(kin)=823.787       temperature=1027.381   |
 | Etotal =819.254    grad(E)=70.459     E(BOND)=289.410    E(ANGL)=393.319    |
 | E(IMPR)=69.145     E(VDW )=17.532     E(CDIH)=31.439     E(NOE )=18.409     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1643.961        E(kin)=794.842       temperature=991.283    |
 | Etotal =849.119    grad(E)=70.869     E(BOND)=318.616    E(ANGL)=371.125    |
 | E(IMPR)=80.541     E(VDW )=15.774     E(CDIH)=32.160     E(NOE )=30.903     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1644.158        E(kin)=810.528       temperature=1010.846   |
 | Etotal =833.630    grad(E)=70.213     E(BOND)=301.807    E(ANGL)=362.804    |
 | E(IMPR)=79.195     E(VDW )=14.735     E(CDIH)=25.874     E(NOE )=49.215     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1678.854        E(kin)=821.649       temperature=1024.715   |
 | Etotal =857.205    grad(E)=71.274     E(BOND)=309.739    E(ANGL)=415.227    |
 | E(IMPR)=75.642     E(VDW )=14.273     E(CDIH)=18.979     E(NOE )=23.345     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1652.189        E(kin)=798.209       temperature=995.482    |
 | Etotal =853.980    grad(E)=72.448     E(BOND)=293.074    E(ANGL)=405.004    |
 | E(IMPR)=83.292     E(VDW )=14.217     E(CDIH)=22.365     E(NOE )=36.029     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1629.998        E(kin)=815.508       temperature=1017.056   |
 | Etotal =814.490    grad(E)=66.252     E(BOND)=309.502    E(ANGL)=339.081    |
 | E(IMPR)=92.887     E(VDW )=16.459     E(CDIH)=34.189     E(NOE )=22.371     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1652.224        E(kin)=829.916       temperature=1035.025   |
 | Etotal =822.308    grad(E)=70.362     E(BOND)=284.076    E(ANGL)=388.491    |
 | E(IMPR)=84.889     E(VDW )=16.609     E(CDIH)=30.961     E(NOE )=17.282     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1659.345        E(kin)=795.467       temperature=992.063    |
 | Etotal =863.878    grad(E)=69.244     E(BOND)=310.069    E(ANGL)=395.305    |
 | E(IMPR)=94.713     E(VDW )=17.407     E(CDIH)=29.490     E(NOE )=16.895     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1663.496        E(kin)=840.340       temperature=1048.025   |
 | Etotal =823.156    grad(E)=69.330     E(BOND)=277.790    E(ANGL)=385.677    |
 | E(IMPR)=96.548     E(VDW )=18.270     E(CDIH)=23.173     E(NOE )=21.699     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1638.252        E(kin)=799.927       temperature=997.624    |
 | Etotal =838.326    grad(E)=69.870     E(BOND)=283.429    E(ANGL)=401.431    |
 | E(IMPR)=80.933     E(VDW )=18.913     E(CDIH)=30.904     E(NOE )=22.716     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1642.642        E(kin)=852.302       temperature=1062.943   |
 | Etotal =790.340    grad(E)=66.020     E(BOND)=253.602    E(ANGL)=383.511    |
 | E(IMPR)=82.428     E(VDW )=19.836     E(CDIH)=25.921     E(NOE )=25.041     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1648.992        E(kin)=789.708       temperature=984.880    |
 | Etotal =859.284    grad(E)=72.551     E(BOND)=297.943    E(ANGL)=396.610    |
 | E(IMPR)=95.583     E(VDW )=20.370     E(CDIH)=28.259     E(NOE )=20.518     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1641.647        E(kin)=851.385       temperature=1061.800   |
 | Etotal =790.262    grad(E)=64.991     E(BOND)=266.364    E(ANGL)=366.188    |
 | E(IMPR)=81.760     E(VDW )=19.055     E(CDIH)=33.816     E(NOE )=23.079     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1637.458        E(kin)=826.675       temperature=1030.984   |
 | Etotal =810.782    grad(E)=68.798     E(BOND)=259.531    E(ANGL)=366.575    |
 | E(IMPR)=86.966     E(VDW )=17.594     E(CDIH)=41.913     E(NOE )=38.204     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1623.609        E(kin)=811.274       temperature=1011.776   |
 | Etotal =812.336    grad(E)=68.352     E(BOND)=294.142    E(ANGL)=356.403    |
 | E(IMPR)=80.311     E(VDW )=18.476     E(CDIH)=39.132     E(NOE )=23.873     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1648.009        E(kin)=790.590       temperature=985.981    |
 | Etotal =857.419    grad(E)=72.204     E(BOND)=333.117    E(ANGL)=371.926    |
 | E(IMPR)=80.288     E(VDW )=20.498     E(CDIH)=38.359     E(NOE )=13.230     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1648.561        E(kin)=819.161       temperature=1021.612   |
 | Etotal =829.401    grad(E)=68.044     E(BOND)=274.748    E(ANGL)=377.382    |
 | E(IMPR)=87.657     E(VDW )=20.490     E(CDIH)=48.613     E(NOE )=20.510     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1658.808        E(kin)=786.746       temperature=981.187    |
 | Etotal =872.062    grad(E)=69.794     E(BOND)=311.868    E(ANGL)=382.182    |
 | E(IMPR)=78.905     E(VDW )=21.427     E(CDIH)=49.145     E(NOE )=28.534     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1640.565        E(kin)=815.791       temperature=1017.410   |
 | Etotal =824.773    grad(E)=70.264     E(BOND)=305.538    E(ANGL)=365.814    |
 | E(IMPR)=80.767     E(VDW )=23.685     E(CDIH)=36.839     E(NOE )=12.130     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1644.661        E(kin)=850.758       temperature=1061.019   |
 | Etotal =793.903    grad(E)=66.365     E(BOND)=279.872    E(ANGL)=344.648    |
 | E(IMPR)=81.386     E(VDW )=23.881     E(CDIH)=42.301     E(NOE )=21.815     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1634.477        E(kin)=828.372       temperature=1033.100   |
 | Etotal =806.104    grad(E)=66.134     E(BOND)=268.617    E(ANGL)=387.730    |
 | E(IMPR)=73.088     E(VDW )=24.418     E(CDIH)=39.149     E(NOE )=13.102     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1616.495        E(kin)=829.379       temperature=1034.355   |
 | Etotal =787.116    grad(E)=67.764     E(BOND)=293.970    E(ANGL)=339.687    |
 | E(IMPR)=79.497     E(VDW )=24.037     E(CDIH)=34.407     E(NOE )=15.518     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1639.931        E(kin)=806.301       temperature=1005.574   |
 | Etotal =833.631    grad(E)=69.338     E(BOND)=314.223    E(ANGL)=349.805    |
 | E(IMPR)=95.789     E(VDW )=21.787     E(CDIH)=33.476     E(NOE )=18.551     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1645.054        E(kin)=787.395       temperature=981.996    |
 | Etotal =857.659    grad(E)=68.952     E(BOND)=300.952    E(ANGL)=396.119    |
 | E(IMPR)=80.078     E(VDW )=18.827     E(CDIH)=53.090     E(NOE )=8.593      |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1628.878        E(kin)=795.630       temperature=992.266    |
 | Etotal =833.248    grad(E)=68.168     E(BOND)=276.176    E(ANGL)=387.696    |
 | E(IMPR)=89.841     E(VDW )=16.922     E(CDIH)=47.372     E(NOE )=15.241     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1640.013        E(kin)=765.550       temperature=954.752    |
 | Etotal =874.463    grad(E)=71.048     E(BOND)=287.901    E(ANGL)=438.674    |
 | E(IMPR)=81.088     E(VDW )=17.319     E(CDIH)=36.495     E(NOE )=12.987     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1666.067        E(kin)=794.620       temperature=991.006    |
 | Etotal =871.447    grad(E)=71.159     E(BOND)=299.728    E(ANGL)=426.693    |
 | E(IMPR)=78.691     E(VDW )=17.477     E(CDIH)=33.227     E(NOE )=15.631     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1635.958        E(kin)=793.452       temperature=989.550    |
 | Etotal =842.506    grad(E)=71.727     E(BOND)=298.007    E(ANGL)=396.677    |
 | E(IMPR)=88.973     E(VDW )=17.525     E(CDIH)=31.451     E(NOE )=9.872      |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1624.045        E(kin)=771.775       temperature=962.515    |
 | Etotal =852.270    grad(E)=72.913     E(BOND)=347.295    E(ANGL)=358.943    |
 | E(IMPR)=70.907     E(VDW )=17.818     E(CDIH)=34.039     E(NOE )=23.267     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1642.372        E(kin)=807.681       temperature=1007.295   |
 | Etotal =834.691    grad(E)=69.071     E(BOND)=267.871    E(ANGL)=419.998    |
 | E(IMPR)=82.868     E(VDW )=18.793     E(CDIH)=33.035     E(NOE )=12.126     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1652.538        E(kin)=793.708       temperature=989.869    |
 | Etotal =858.829    grad(E)=72.204     E(BOND)=295.316    E(ANGL)=404.822    |
 | E(IMPR)=82.680     E(VDW )=19.680     E(CDIH)=35.713     E(NOE )=20.618     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1670.240        E(kin)=782.402       temperature=975.768    |
 | Etotal =887.838    grad(E)=72.921     E(BOND)=297.254    E(ANGL)=418.181    |
 | E(IMPR)=95.455     E(VDW )=20.333     E(CDIH)=39.675     E(NOE )=16.940     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1623.277        E(kin)=814.350       temperature=1015.612   |
 | Etotal =808.928    grad(E)=69.552     E(BOND)=268.900    E(ANGL)=375.061    |
 | E(IMPR)=95.165     E(VDW )=22.120     E(CDIH)=31.395     E(NOE )=16.287     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1617.191        E(kin)=810.975       temperature=1011.403   |
 | Etotal =806.216    grad(E)=69.689     E(BOND)=298.671    E(ANGL)=373.023    |
 | E(IMPR)=71.028     E(VDW )=24.054     E(CDIH)=26.669     E(NOE )=12.771     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1620.695        E(kin)=791.629       temperature=987.276    |
 | Etotal =829.066    grad(E)=71.741     E(BOND)=311.515    E(ANGL)=354.874    |
 | E(IMPR)=80.226     E(VDW )=25.245     E(CDIH)=27.601     E(NOE )=29.604     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1641.364        E(kin)=817.120       temperature=1019.067   |
 | Etotal =824.244    grad(E)=69.321     E(BOND)=297.311    E(ANGL)=376.921    |
 | E(IMPR)=63.018     E(VDW )=24.938     E(CDIH)=26.290     E(NOE )=35.765     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1638.137        E(kin)=780.854       temperature=973.838    |
 | Etotal =857.283    grad(E)=76.158     E(BOND)=300.563    E(ANGL)=413.720    |
 | E(IMPR)=69.903     E(VDW )=23.990     E(CDIH)=25.523     E(NOE )=23.584     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1645.741        E(kin)=849.231       temperature=1059.115   |
 | Etotal =796.509    grad(E)=70.097     E(BOND)=289.442    E(ANGL)=367.836    |
 | E(IMPR)=64.980     E(VDW )=23.615     E(CDIH)=25.103     E(NOE )=25.533     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1631.055        E(kin)=813.675       temperature=1014.770   |
 | Etotal =817.380    grad(E)=68.693     E(BOND)=293.719    E(ANGL)=378.905    |
 | E(IMPR)=68.938     E(VDW )=22.613     E(CDIH)=29.534     E(NOE )=23.671     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1623.855        E(kin)=819.796       temperature=1022.405   |
 | Etotal =804.058    grad(E)=72.276     E(BOND)=276.832    E(ANGL)=379.959    |
 | E(IMPR)=74.404     E(VDW )=21.682     E(CDIH)=28.441     E(NOE )=22.740     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1607.215        E(kin)=804.169       temperature=1002.915   |
 | Etotal =803.046    grad(E)=71.621     E(BOND)=287.604    E(ANGL)=372.580    |
 | E(IMPR)=80.741     E(VDW )=22.207     E(CDIH)=22.256     E(NOE )=17.658     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1610.441        E(kin)=834.954       temperature=1041.308   |
 | Etotal =775.487    grad(E)=71.294     E(BOND)=292.491    E(ANGL)=335.034    |
 | E(IMPR)=79.572     E(VDW )=21.790     E(CDIH)=22.969     E(NOE )=23.631     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1605.922        E(kin)=812.552       temperature=1013.370   |
 | Etotal =793.370    grad(E)=72.384     E(BOND)=308.710    E(ANGL)=354.652    |
 | E(IMPR)=59.819     E(VDW )=18.899     E(CDIH)=23.463     E(NOE )=27.828     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1617.666        E(kin)=768.854       temperature=958.872    |
 | Etotal =848.812    grad(E)=73.527     E(BOND)=335.419    E(ANGL)=387.655    |
 | E(IMPR)=61.953     E(VDW )=17.358     E(CDIH)=22.537     E(NOE )=23.890     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1625.375        E(kin)=806.363       temperature=1005.651   |
 | Etotal =819.012    grad(E)=71.463     E(BOND)=299.257    E(ANGL)=378.030    |
 | E(IMPR)=76.599     E(VDW )=17.094     E(CDIH)=26.351     E(NOE )=21.682     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1613.465        E(kin)=829.609       temperature=1034.643   |
 | Etotal =783.856    grad(E)=68.970     E(BOND)=255.931    E(ANGL)=380.304    |
 | E(IMPR)=75.823     E(VDW )=17.279     E(CDIH)=29.593     E(NOE )=24.926     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1624.892        E(kin)=756.093       temperature=942.958    |
 | Etotal =868.798    grad(E)=73.309     E(BOND)=327.153    E(ANGL)=376.153    |
 | E(IMPR)=101.989    E(VDW )=18.252     E(CDIH)=27.386     E(NOE )=17.865     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1611.312        E(kin)=816.080       temperature=1017.770   |
 | Etotal =795.232    grad(E)=69.950     E(BOND)=294.174    E(ANGL)=369.625    |
 | E(IMPR)=61.524     E(VDW )=17.375     E(CDIH)=22.641     E(NOE )=29.893     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2885.837        E(kin)=809.214       temperature=1009.208   |
 | Etotal =2076.623   grad(E)=163.238    E(BOND)=263.860    E(ANGL)=998.785    |
 | E(IMPR)=757.718    E(VDW )=16.993     E(CDIH)=19.983     E(NOE )=19.283     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1823.791        E(kin)=853.229       temperature=1064.100   |
 | Etotal =970.562    grad(E)=105.371    E(BOND)=305.761    E(ANGL)=435.653    |
 | E(IMPR)=166.841    E(VDW )=17.671     E(CDIH)=15.225     E(NOE )=29.411     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1757.878        E(kin)=857.158       temperature=1069.000   |
 | Etotal =900.720    grad(E)=105.492    E(BOND)=268.295    E(ANGL)=385.147    |
 | E(IMPR)=176.474    E(VDW )=17.595     E(CDIH)=22.366     E(NOE )=30.843     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1770.232        E(kin)=802.468       temperature=1000.793   |
 | Etotal =967.764    grad(E)=112.773    E(BOND)=271.192    E(ANGL)=446.426    |
 | E(IMPR)=189.816    E(VDW )=15.577     E(CDIH)=18.114     E(NOE )=26.638     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1765.772        E(kin)=813.699       temperature=1014.800   |
 | Etotal =952.073    grad(E)=109.846    E(BOND)=319.580    E(ANGL)=419.046    |
 | E(IMPR)=146.293    E(VDW )=15.840     E(CDIH)=16.372     E(NOE )=34.944     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1720.335        E(kin)=803.297       temperature=1001.827   |
 | Etotal =917.038    grad(E)=100.504    E(BOND)=257.302    E(ANGL)=438.884    |
 | E(IMPR)=161.591    E(VDW )=14.692     E(CDIH)=17.322     E(NOE )=27.247     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1731.136        E(kin)=758.472       temperature=945.924    |
 | Etotal =972.664    grad(E)=110.640    E(BOND)=296.506    E(ANGL)=470.279    |
 | E(IMPR)=143.296    E(VDW )=14.431     E(CDIH)=17.845     E(NOE )=30.307     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1737.448        E(kin)=829.943       temperature=1035.059   |
 | Etotal =907.505    grad(E)=105.608    E(BOND)=272.881    E(ANGL)=394.268    |
 | E(IMPR)=177.353    E(VDW )=15.377     E(CDIH)=18.447     E(NOE )=29.179     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1760.326        E(kin)=771.328       temperature=961.957    |
 | Etotal =988.998    grad(E)=112.197    E(BOND)=321.428    E(ANGL)=456.933    |
 | E(IMPR)=155.499    E(VDW )=17.663     E(CDIH)=17.215     E(NOE )=20.260     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1750.203        E(kin)=834.128       temperature=1040.278   |
 | Etotal =916.075    grad(E)=101.358    E(BOND)=257.237    E(ANGL)=458.935    |
 | E(IMPR)=140.065    E(VDW )=17.550     E(CDIH)=16.533     E(NOE )=25.754     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1732.407        E(kin)=800.297       temperature=998.086    |
 | Etotal =932.110    grad(E)=110.033    E(BOND)=244.094    E(ANGL)=462.695    |
 | E(IMPR)=170.977    E(VDW )=15.088     E(CDIH)=11.377     E(NOE )=27.879     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1754.845        E(kin)=829.973       temperature=1035.096   |
 | Etotal =924.871    grad(E)=104.362    E(BOND)=293.847    E(ANGL)=423.344    |
 | E(IMPR)=131.796    E(VDW )=14.843     E(CDIH)=22.362     E(NOE )=38.679     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1728.304        E(kin)=825.185       temperature=1029.125   |
 | Etotal =903.119    grad(E)=101.365    E(BOND)=292.364    E(ANGL)=430.604    |
 | E(IMPR)=118.212    E(VDW )=14.670     E(CDIH)=15.743     E(NOE )=31.525     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1720.589        E(kin)=780.849       temperature=973.831    |
 | Etotal =939.740    grad(E)=107.036    E(BOND)=358.720    E(ANGL)=400.034    |
 | E(IMPR)=123.440    E(VDW )=15.936     E(CDIH)=10.458     E(NOE )=31.152     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1734.310        E(kin)=801.498       temperature=999.584    |
 | Etotal =932.812    grad(E)=105.148    E(BOND)=282.258    E(ANGL)=464.371    |
 | E(IMPR)=130.367    E(VDW )=16.382     E(CDIH)=12.657     E(NOE )=26.778     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1706.569        E(kin)=829.754       temperature=1034.824   |
 | Etotal =876.815    grad(E)=105.195    E(BOND)=283.515    E(ANGL)=411.055    |
 | E(IMPR)=140.313    E(VDW )=15.361     E(CDIH)=11.356     E(NOE )=15.214     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1692.893        E(kin)=779.548       temperature=972.209    |
 | Etotal =913.345    grad(E)=102.054    E(BOND)=301.687    E(ANGL)=439.466    |
 | E(IMPR)=121.527    E(VDW )=13.948     E(CDIH)=16.443     E(NOE )=20.273     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1696.226        E(kin)=785.157       temperature=979.205    |
 | Etotal =911.069    grad(E)=101.393    E(BOND)=317.974    E(ANGL)=409.724    |
 | E(IMPR)=141.920    E(VDW )=13.313     E(CDIH)=15.866     E(NOE )=12.273     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1696.917        E(kin)=794.864       temperature=991.310    |
 | Etotal =902.053    grad(E)=104.190    E(BOND)=290.404    E(ANGL)=431.508    |
 | E(IMPR)=120.068    E(VDW )=13.991     E(CDIH)=15.395     E(NOE )=30.688     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1697.432        E(kin)=814.856       temperature=1016.243   |
 | Etotal =882.577    grad(E)=100.049    E(BOND)=262.425    E(ANGL)=448.327    |
 | E(IMPR)=115.804    E(VDW )=14.294     E(CDIH)=14.960     E(NOE )=26.766     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1692.379        E(kin)=812.540       temperature=1013.355   |
 | Etotal =879.839    grad(E)=102.900    E(BOND)=276.716    E(ANGL)=418.125    |
 | E(IMPR)=131.207    E(VDW )=13.933     E(CDIH)=15.059     E(NOE )=24.799     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1669.416        E(kin)=833.682       temperature=1039.722   |
 | Etotal =835.734    grad(E)=97.454     E(BOND)=274.169    E(ANGL)=395.795    |
 | E(IMPR)=105.406    E(VDW )=14.789     E(CDIH)=13.172     E(NOE )=32.403     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1684.961        E(kin)=799.191       temperature=996.707    |
 | Etotal =885.770    grad(E)=102.654    E(BOND)=239.010    E(ANGL)=426.730    |
 | E(IMPR)=157.203    E(VDW )=18.015     E(CDIH)=12.942     E(NOE )=31.870     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1708.444        E(kin)=768.362       temperature=958.259    |
 | Etotal =940.082    grad(E)=105.440    E(BOND)=326.372    E(ANGL)=450.332    |
 | E(IMPR)=117.078    E(VDW )=18.868     E(CDIH)=18.047     E(NOE )=9.386      |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1699.238        E(kin)=786.616       temperature=981.023    |
 | Etotal =912.622    grad(E)=102.009    E(BOND)=312.296    E(ANGL)=411.458    |
 | E(IMPR)=130.710    E(VDW )=18.390     E(CDIH)=17.530     E(NOE )=22.239     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1702.803        E(kin)=810.761       temperature=1011.136   |
 | Etotal =892.042    grad(E)=105.928    E(BOND)=292.684    E(ANGL)=409.512    |
 | E(IMPR)=128.567    E(VDW )=17.141     E(CDIH)=18.328     E(NOE )=25.810     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1710.716        E(kin)=758.313       temperature=945.726    |
 | Etotal =952.403    grad(E)=106.795    E(BOND)=284.419    E(ANGL)=481.018    |
 | E(IMPR)=134.353    E(VDW )=15.551     E(CDIH)=18.053     E(NOE )=19.010     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1714.075        E(kin)=800.304       temperature=998.095    |
 | Etotal =913.771    grad(E)=104.495    E(BOND)=291.832    E(ANGL)=378.920    |
 | E(IMPR)=171.881    E(VDW )=14.569     E(CDIH)=15.611     E(NOE )=40.958     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1730.323        E(kin)=798.321       temperature=995.622    |
 | Etotal =932.002    grad(E)=104.777    E(BOND)=288.914    E(ANGL)=476.324    |
 | E(IMPR)=98.506     E(VDW )=15.582     E(CDIH)=16.098     E(NOE )=36.578     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1729.789        E(kin)=823.915       temperature=1027.541   |
 | Etotal =905.875    grad(E)=107.606    E(BOND)=300.560    E(ANGL)=416.010    |
 | E(IMPR)=130.753    E(VDW )=15.736     E(CDIH)=18.060     E(NOE )=24.756     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1713.351        E(kin)=787.204       temperature=981.757    |
 | Etotal =926.147    grad(E)=106.536    E(BOND)=299.762    E(ANGL)=437.024    |
 | E(IMPR)=137.454    E(VDW )=16.868     E(CDIH)=17.070     E(NOE )=17.969     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1724.353        E(kin)=805.343       temperature=1004.380   |
 | Etotal =919.010    grad(E)=103.878    E(BOND)=334.416    E(ANGL)=410.130    |
 | E(IMPR)=115.223    E(VDW )=17.896     E(CDIH)=17.409     E(NOE )=23.936     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1716.863        E(kin)=803.803       temperature=1002.458   |
 | Etotal =913.061    grad(E)=104.591    E(BOND)=305.505    E(ANGL)=447.993    |
 | E(IMPR)=104.943    E(VDW )=18.297     E(CDIH)=12.513     E(NOE )=23.809     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1712.060        E(kin)=790.348       temperature=985.678    |
 | Etotal =921.712    grad(E)=104.930    E(BOND)=311.575    E(ANGL)=443.962    |
 | E(IMPR)=117.669    E(VDW )=19.564     E(CDIH)=11.302     E(NOE )=17.640     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1678.211        E(kin)=755.529       temperature=942.254    |
 | Etotal =922.682    grad(E)=104.604    E(BOND)=329.057    E(ANGL)=422.562    |
 | E(IMPR)=124.480    E(VDW )=18.010     E(CDIH)=15.818     E(NOE )=12.755     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1691.303        E(kin)=864.252       temperature=1077.847   |
 | Etotal =827.051    grad(E)=99.864     E(BOND)=264.838    E(ANGL)=396.174    |
 | E(IMPR)=114.759    E(VDW )=18.451     E(CDIH)=16.543     E(NOE )=16.285     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1710.444        E(kin)=795.180       temperature=991.704    |
 | Etotal =915.264    grad(E)=102.278    E(BOND)=273.846    E(ANGL)=473.286    |
 | E(IMPR)=112.120    E(VDW )=19.258     E(CDIH)=16.165     E(NOE )=20.590     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1708.629        E(kin)=862.659       temperature=1075.860   |
 | Etotal =845.971    grad(E)=99.408     E(BOND)=276.163    E(ANGL)=407.061    |
 | E(IMPR)=97.003     E(VDW )=18.016     E(CDIH)=17.377     E(NOE )=30.351     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1714.447        E(kin)=792.495       temperature=988.356    |
 | Etotal =921.952    grad(E)=103.942    E(BOND)=314.712    E(ANGL)=425.192    |
 | E(IMPR)=128.903    E(VDW )=16.744     E(CDIH)=17.503     E(NOE )=18.898     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1701.611        E(kin)=824.791       temperature=1028.634   |
 | Etotal =876.820    grad(E)=103.129    E(BOND)=252.446    E(ANGL)=430.383    |
 | E(IMPR)=137.972    E(VDW )=16.703     E(CDIH)=17.781     E(NOE )=21.534     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1699.678        E(kin)=777.087       temperature=969.140    |
 | Etotal =922.591    grad(E)=104.213    E(BOND)=311.383    E(ANGL)=439.776    |
 | E(IMPR)=114.122    E(VDW )=17.662     E(CDIH)=22.522     E(NOE )=17.125     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1710.745        E(kin)=792.439       temperature=988.286    |
 | Etotal =918.306    grad(E)=102.740    E(BOND)=296.830    E(ANGL)=417.828    |
 | E(IMPR)=125.525    E(VDW )=20.832     E(CDIH)=23.291     E(NOE )=33.999     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1722.817        E(kin)=794.563       temperature=990.935    |
 | Etotal =928.254    grad(E)=102.968    E(BOND)=300.223    E(ANGL)=434.552    |
 | E(IMPR)=126.359    E(VDW )=22.209     E(CDIH)=19.989     E(NOE )=24.920     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1705.110        E(kin)=810.384       temperature=1010.666   |
 | Etotal =894.726    grad(E)=104.190    E(BOND)=292.258    E(ANGL)=428.891    |
 | E(IMPR)=115.909    E(VDW )=22.234     E(CDIH)=17.636     E(NOE )=17.799     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1700.688        E(kin)=770.026       temperature=960.334    |
 | Etotal =930.662    grad(E)=103.913    E(BOND)=341.123    E(ANGL)=415.375    |
 | E(IMPR)=121.061    E(VDW )=19.386     E(CDIH)=18.409     E(NOE )=15.307     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1713.674        E(kin)=776.602       temperature=968.535    |
 | Etotal =937.072    grad(E)=103.951    E(BOND)=307.472    E(ANGL)=441.119    |
 | E(IMPR)=122.040    E(VDW )=18.580     E(CDIH)=16.105     E(NOE )=31.756     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1723.382        E(kin)=816.781       temperature=1018.645   |
 | Etotal =906.601    grad(E)=99.001     E(BOND)=291.385    E(ANGL)=462.847    |
 | E(IMPR)=86.269     E(VDW )=18.838     E(CDIH)=12.366     E(NOE )=34.897     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1683.636        E(kin)=812.218       temperature=1012.953   |
 | Etotal =871.418    grad(E)=98.736     E(BOND)=254.845    E(ANGL)=435.486    |
 | E(IMPR)=129.106    E(VDW )=18.510     E(CDIH)=11.342     E(NOE )=22.129     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1694.034        E(kin)=804.351       temperature=1003.142   |
 | Etotal =889.683    grad(E)=100.496    E(BOND)=312.156    E(ANGL)=409.688    |
 | E(IMPR)=104.517    E(VDW )=19.400     E(CDIH)=11.034     E(NOE )=32.888     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1713.471        E(kin)=796.887       temperature=993.833    |
 | Etotal =916.584    grad(E)=105.724    E(BOND)=274.382    E(ANGL)=464.144    |
 | E(IMPR)=121.233    E(VDW )=19.735     E(CDIH)=14.345     E(NOE )=22.747     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1719.387        E(kin)=845.161       temperature=1054.038   |
 | Etotal =874.226    grad(E)=100.815    E(BOND)=274.571    E(ANGL)=453.065    |
 | E(IMPR)=93.062     E(VDW )=18.523     E(CDIH)=14.144     E(NOE )=20.859     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1721.543        E(kin)=785.749       temperature=979.943    |
 | Etotal =935.794    grad(E)=105.211    E(BOND)=324.141    E(ANGL)=410.299    |
 | E(IMPR)=133.854    E(VDW )=16.386     E(CDIH)=12.532     E(NOE )=38.582     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1692.515        E(kin)=828.255       temperature=1032.953   |
 | Etotal =864.261    grad(E)=101.682    E(BOND)=316.976    E(ANGL)=378.755    |
 | E(IMPR)=116.294    E(VDW )=14.940     E(CDIH)=12.651     E(NOE )=24.646     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1697.962        E(kin)=800.538       temperature=998.387    |
 | Etotal =897.424    grad(E)=99.960     E(BOND)=326.521    E(ANGL)=387.934    |
 | E(IMPR)=115.512    E(VDW )=13.919     E(CDIH)=15.833     E(NOE )=37.704     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1702.174        E(kin)=776.499       temperature=968.406    |
 | Etotal =925.675    grad(E)=105.697    E(BOND)=310.891    E(ANGL)=430.726    |
 | E(IMPR)=139.654    E(VDW )=13.398     E(CDIH)=16.814     E(NOE )=14.192     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1710.654        E(kin)=819.507       temperature=1022.044   |
 | Etotal =891.146    grad(E)=102.364    E(BOND)=295.333    E(ANGL)=422.016    |
 | E(IMPR)=117.263    E(VDW )=14.785     E(CDIH)=19.979     E(NOE )=21.770     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1710.404        E(kin)=819.739       temperature=1022.333   |
 | Etotal =890.665    grad(E)=102.565    E(BOND)=269.852    E(ANGL)=435.966    |
 | E(IMPR)=133.895    E(VDW )=15.269     E(CDIH)=15.057     E(NOE )=20.627     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1706.125        E(kin)=796.920       temperature=993.875    |
 | Etotal =909.204    grad(E)=101.788    E(BOND)=292.386    E(ANGL)=433.743    |
 | E(IMPR)=123.429    E(VDW )=17.904     E(CDIH)=16.705     E(NOE )=25.038     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1708.936        E(kin)=803.435       temperature=1002.000   |
 | Etotal =905.501    grad(E)=103.707    E(BOND)=290.096    E(ANGL)=452.332    |
 | E(IMPR)=109.267    E(VDW )=19.464     E(CDIH)=15.932     E(NOE )=18.410     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1730.329        E(kin)=803.189       temperature=1001.693   |
 | Etotal =927.140    grad(E)=105.166    E(BOND)=355.311    E(ANGL)=421.204    |
 | E(IMPR)=91.314     E(VDW )=20.031     E(CDIH)=12.798     E(NOE )=26.481     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1699.882        E(kin)=813.721       temperature=1014.828   |
 | Etotal =886.160    grad(E)=102.299    E(BOND)=298.590    E(ANGL)=403.090    |
 | E(IMPR)=120.010    E(VDW )=20.319     E(CDIH)=11.806     E(NOE )=32.346     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1692.086        E(kin)=811.294       temperature=1011.801   |
 | Etotal =880.791    grad(E)=97.464     E(BOND)=297.757    E(ANGL)=407.536    |
 | E(IMPR)=118.790    E(VDW )=20.960     E(CDIH)=13.214     E(NOE )=22.534     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1717.844        E(kin)=797.547       temperature=994.657    |
 | Etotal =920.297    grad(E)=104.051    E(BOND)=311.332    E(ANGL)=435.137    |
 | E(IMPR)=113.939    E(VDW )=23.633     E(CDIH)=17.301     E(NOE )=18.955     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1703.129        E(kin)=778.722       temperature=971.179    |
 | Etotal =924.407    grad(E)=105.590    E(BOND)=311.004    E(ANGL)=430.560    |
 | E(IMPR)=115.531    E(VDW )=22.140     E(CDIH)=18.141     E(NOE )=27.030     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1708.327        E(kin)=813.509       temperature=1014.564   |
 | Etotal =894.818    grad(E)=103.983    E(BOND)=270.271    E(ANGL)=451.441    |
 | E(IMPR)=102.742    E(VDW )=23.608     E(CDIH)=14.654     E(NOE )=32.102     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1708.337        E(kin)=747.223       temperature=931.896    |
 | Etotal =961.114    grad(E)=107.156    E(BOND)=304.571    E(ANGL)=466.263    |
 | E(IMPR)=131.346    E(VDW )=24.439     E(CDIH)=17.150     E(NOE )=17.345     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1705.816        E(kin)=854.365       temperature=1065.516   |
 | Etotal =851.451    grad(E)=100.201    E(BOND)=288.588    E(ANGL)=397.963    |
 | E(IMPR)=91.006     E(VDW )=24.000     E(CDIH)=21.468     E(NOE )=28.427     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1707.761        E(kin)=789.270       temperature=984.333    |
 | Etotal =918.492    grad(E)=96.552     E(BOND)=327.329    E(ANGL)=423.337    |
 | E(IMPR)=101.456    E(VDW )=22.855     E(CDIH)=14.492     E(NOE )=29.022     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1726.173        E(kin)=814.968       temperature=1016.384   |
 | Etotal =911.204    grad(E)=103.384    E(BOND)=250.260    E(ANGL)=398.545    |
 | E(IMPR)=178.644    E(VDW )=22.591     E(CDIH)=13.102     E(NOE )=48.063     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1730.098        E(kin)=847.120       temperature=1056.481   |
 | Etotal =882.978    grad(E)=99.925     E(BOND)=261.747    E(ANGL)=403.352    |
 | E(IMPR)=138.866    E(VDW )=24.178     E(CDIH)=12.650     E(NOE )=42.184     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1705.525        E(kin)=824.959       temperature=1028.844   |
 | Etotal =880.566    grad(E)=97.614     E(BOND)=331.895    E(ANGL)=383.297    |
 | E(IMPR)=105.601    E(VDW )=23.727     E(CDIH)=14.371     E(NOE )=21.674     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1716.376        E(kin)=745.286       temperature=929.480    |
 | Etotal =971.089    grad(E)=106.371    E(BOND)=293.318    E(ANGL)=474.605    |
 | E(IMPR)=147.664    E(VDW )=24.452     E(CDIH)=12.201     E(NOE )=18.850     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1719.596        E(kin)=835.476       temperature=1041.960   |
 | Etotal =884.119    grad(E)=100.680    E(BOND)=275.680    E(ANGL)=431.540    |
 | E(IMPR)=122.225    E(VDW )=22.780     E(CDIH)=12.748     E(NOE )=19.145     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1732.154        E(kin)=757.934       temperature=945.253    |
 | Etotal =974.220    grad(E)=108.427    E(BOND)=311.799    E(ANGL)=444.858    |
 | E(IMPR)=142.421    E(VDW )=23.060     E(CDIH)=13.595     E(NOE )=38.488     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1720.195        E(kin)=814.610       temperature=1015.936   |
 | Etotal =905.585    grad(E)=103.118    E(BOND)=287.056    E(ANGL)=435.199    |
 | E(IMPR)=124.860    E(VDW )=22.419     E(CDIH)=14.594     E(NOE )=21.457     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1743.376        E(kin)=764.942       temperature=953.993    |
 | Etotal =978.434    grad(E)=104.987    E(BOND)=295.872    E(ANGL)=486.055    |
 | E(IMPR)=131.023    E(VDW )=23.401     E(CDIH)=22.248     E(NOE )=19.835     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1759.422        E(kin)=846.252       temperature=1055.399   |
 | Etotal =913.170    grad(E)=106.921    E(BOND)=296.628    E(ANGL)=435.256    |
 | E(IMPR)=99.908     E(VDW )=23.341     E(CDIH)=28.274     E(NOE )=29.762     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1728.102        E(kin)=806.210       temperature=1005.460   |
 | Etotal =921.892    grad(E)=105.535    E(BOND)=339.661    E(ANGL)=406.370    |
 | E(IMPR)=101.994    E(VDW )=23.196     E(CDIH)=25.264     E(NOE )=25.406     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1731.757        E(kin)=813.546       temperature=1014.609   |
 | Etotal =918.212    grad(E)=102.775    E(BOND)=301.402    E(ANGL)=428.263    |
 | E(IMPR)=110.031    E(VDW )=22.696     E(CDIH)=28.183     E(NOE )=27.636     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1722.398        E(kin)=831.630       temperature=1037.163   |
 | Etotal =890.767    grad(E)=100.427    E(BOND)=272.502    E(ANGL)=437.534    |
 | E(IMPR)=111.474    E(VDW )=21.900     E(CDIH)=22.154     E(NOE )=25.203     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1715.994        E(kin)=820.191       temperature=1022.897   |
 | Etotal =895.803    grad(E)=100.801    E(BOND)=299.400    E(ANGL)=419.033    |
 | E(IMPR)=116.425    E(VDW )=21.462     E(CDIH)=19.894     E(NOE )=19.590     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1711.999        E(kin)=785.202       temperature=979.261    |
 | Etotal =926.797    grad(E)=99.854     E(BOND)=273.573    E(ANGL)=449.561    |
 | E(IMPR)=133.720    E(VDW )=22.842     E(CDIH)=29.303     E(NOE )=17.798     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1737.557        E(kin)=804.889       temperature=1003.813   |
 | Etotal =932.669    grad(E)=100.313    E(BOND)=335.450    E(ANGL)=411.019    |
 | E(IMPR)=112.836    E(VDW )=22.675     E(CDIH)=27.250     E(NOE )=23.439     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1735.124        E(kin)=848.171       temperature=1057.792   |
 | Etotal =886.953    grad(E)=100.274    E(BOND)=255.004    E(ANGL)=438.821    |
 | E(IMPR)=129.150    E(VDW )=23.268     E(CDIH)=24.058     E(NOE )=16.653     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1719.779        E(kin)=820.099       temperature=1022.782   |
 | Etotal =899.680    grad(E)=103.552    E(BOND)=282.427    E(ANGL)=430.461    |
 | E(IMPR)=111.036    E(VDW )=21.756     E(CDIH)=22.773     E(NOE )=31.225     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1718.943        E(kin)=828.179       temperature=1032.860   |
 | Etotal =890.764    grad(E)=104.296    E(BOND)=319.424    E(ANGL)=397.366    |
 | E(IMPR)=114.122    E(VDW )=21.147     E(CDIH)=17.249     E(NOE )=21.457     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1712.204        E(kin)=810.193       temperature=1010.428   |
 | Etotal =902.011    grad(E)=104.311    E(BOND)=274.335    E(ANGL)=452.151    |
 | E(IMPR)=110.608    E(VDW )=20.438     E(CDIH)=23.452     E(NOE )=21.028     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1709.860        E(kin)=777.965       temperature=970.235    |
 | Etotal =931.896    grad(E)=104.459    E(BOND)=314.969    E(ANGL)=429.926    |
 | E(IMPR)=128.830    E(VDW )=20.664     E(CDIH)=20.744     E(NOE )=16.764     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1722.903        E(kin)=781.724       temperature=974.923    |
 | Etotal =941.179    grad(E)=104.830    E(BOND)=320.987    E(ANGL)=427.556    |
 | E(IMPR)=128.940    E(VDW )=21.222     E(CDIH)=19.485     E(NOE )=22.989     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1691.215        E(kin)=833.151       temperature=1039.060   |
 | Etotal =858.063    grad(E)=97.378     E(BOND)=258.564    E(ANGL)=430.088    |
 | E(IMPR)=107.741    E(VDW )=21.369     E(CDIH)=18.622     E(NOE )=21.679     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1716.897        E(kin)=783.769       temperature=977.473    |
 | Etotal =933.129    grad(E)=105.614    E(BOND)=321.459    E(ANGL)=432.707    |
 | E(IMPR)=117.429    E(VDW )=21.846     E(CDIH)=22.678     E(NOE )=17.010     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1702.067        E(kin)=828.095       temperature=1032.755   |
 | Etotal =873.972    grad(E)=98.422     E(BOND)=299.925    E(ANGL)=426.528    |
 | E(IMPR)=86.720     E(VDW )=22.671     E(CDIH)=19.524     E(NOE )=18.604     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1696.886        E(kin)=806.453       temperature=1005.763   |
 | Etotal =890.433    grad(E)=98.763     E(BOND)=271.410    E(ANGL)=429.590    |
 | E(IMPR)=124.029    E(VDW )=23.811     E(CDIH)=15.534     E(NOE )=26.060     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1704.989        E(kin)=771.238       temperature=961.846    |
 | Etotal =933.750    grad(E)=103.594    E(BOND)=331.401    E(ANGL)=429.168    |
 | E(IMPR)=111.088    E(VDW )=25.178     E(CDIH)=14.237     E(NOE )=22.678     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1718.792        E(kin)=741.607       temperature=924.891    |
 | Etotal =977.185    grad(E)=105.042    E(BOND)=328.506    E(ANGL)=451.976    |
 | E(IMPR)=132.582    E(VDW )=25.447     E(CDIH)=16.253     E(NOE )=22.421     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1733.571        E(kin)=827.240       temperature=1031.688   |
 | Etotal =906.331    grad(E)=98.696     E(BOND)=273.718    E(ANGL)=455.880    |
 | E(IMPR)=105.144    E(VDW )=24.622     E(CDIH)=14.575     E(NOE )=32.392     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1717.876        E(kin)=822.044       temperature=1025.208   |
 | Etotal =895.832    grad(E)=101.471    E(BOND)=284.703    E(ANGL)=420.937    |
 | E(IMPR)=125.943    E(VDW )=24.470     E(CDIH)=12.601     E(NOE )=27.179     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1693.942        E(kin)=794.652       temperature=991.046    |
 | Etotal =899.290    grad(E)=96.859     E(BOND)=344.498    E(ANGL)=406.599    |
 | E(IMPR)=88.093     E(VDW )=25.317     E(CDIH)=15.940     E(NOE )=18.843     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1705.036        E(kin)=819.006       temperature=1021.419   |
 | Etotal =886.031    grad(E)=100.269    E(BOND)=317.703    E(ANGL)=418.698    |
 | E(IMPR)=85.807     E(VDW )=23.053     E(CDIH)=21.577     E(NOE )=19.192     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1721.869        E(kin)=822.615       temperature=1025.920   |
 | Etotal =899.253    grad(E)=103.850    E(BOND)=264.676    E(ANGL)=451.280    |
 | E(IMPR)=121.367    E(VDW )=24.228     E(CDIH)=24.824     E(NOE )=12.878     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1697.724        E(kin)=819.113       temperature=1021.553   |
 | Etotal =878.611    grad(E)=100.336    E(BOND)=277.975    E(ANGL)=439.597    |
 | E(IMPR)=93.354     E(VDW )=23.697     E(CDIH)=21.367     E(NOE )=22.620     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1709.350        E(kin)=811.668       temperature=1012.268   |
 | Etotal =897.682    grad(E)=103.040    E(BOND)=297.424    E(ANGL)=432.406    |
 | E(IMPR)=111.281    E(VDW )=23.799     E(CDIH)=19.382     E(NOE )=13.390     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1710.902        E(kin)=810.085       temperature=1010.293   |
 | Etotal =900.817    grad(E)=98.851     E(BOND)=285.610    E(ANGL)=441.204    |
 | E(IMPR)=115.158    E(VDW )=22.646     E(CDIH)=14.038     E(NOE )=22.161     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1700.487        E(kin)=785.431       temperature=979.547    |
 | Etotal =915.056    grad(E)=97.866     E(BOND)=312.370    E(ANGL)=422.472    |
 | E(IMPR)=115.112    E(VDW )=19.935     E(CDIH)=15.837     E(NOE )=29.330     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1716.657        E(kin)=784.807       temperature=978.768    |
 | Etotal =931.850    grad(E)=100.080    E(BOND)=305.446    E(ANGL)=456.038    |
 | E(IMPR)=112.197    E(VDW )=20.392     E(CDIH)=16.165     E(NOE )=21.612     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1695.620        E(kin)=784.707       temperature=978.643    |
 | Etotal =910.913    grad(E)=101.827    E(BOND)=332.971    E(ANGL)=409.452    |
 | E(IMPR)=114.175    E(VDW )=19.195     E(CDIH)=16.588     E(NOE )=18.532     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1726.420        E(kin)=875.535       temperature=1091.918   |
 | Etotal =850.885    grad(E)=98.140     E(BOND)=277.737    E(ANGL)=411.402    |
 | E(IMPR)=96.321     E(VDW )=19.233     E(CDIH)=22.430     E(NOE )=23.763     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1716.127        E(kin)=836.724       temperature=1043.515   |
 | Etotal =879.404    grad(E)=102.802    E(BOND)=293.672    E(ANGL)=411.737    |
 | E(IMPR)=114.075    E(VDW )=20.820     E(CDIH)=21.022     E(NOE )=18.077     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1693.269        E(kin)=836.845       temperature=1043.667   |
 | Etotal =856.424    grad(E)=99.713     E(BOND)=311.049    E(ANGL)=383.592    |
 | E(IMPR)=92.631     E(VDW )=20.435     E(CDIH)=25.087     E(NOE )=23.630     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1711.837        E(kin)=783.979       temperature=977.735    |
 | Etotal =927.858    grad(E)=103.588    E(BOND)=316.207    E(ANGL)=426.280    |
 | E(IMPR)=112.862    E(VDW )=20.137     E(CDIH)=27.929     E(NOE )=24.444     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1711.632        E(kin)=810.793       temperature=1011.176   |
 | Etotal =900.839    grad(E)=103.866    E(BOND)=259.814    E(ANGL)=454.629    |
 | E(IMPR)=125.177    E(VDW )=20.019     E(CDIH)=19.511     E(NOE )=21.689     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1707.387        E(kin)=774.311       temperature=965.678    |
 | Etotal =933.077    grad(E)=105.106    E(BOND)=295.607    E(ANGL)=471.326    |
 | E(IMPR)=104.030    E(VDW )=18.530     E(CDIH)=17.191     E(NOE )=26.392     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1743.425        E(kin)=777.476       temperature=969.625    |
 | Etotal =965.950    grad(E)=111.372    E(BOND)=316.891    E(ANGL)=457.933    |
 | E(IMPR)=133.743    E(VDW )=16.563     E(CDIH)=16.727     E(NOE )=24.092     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1713.128        E(kin)=787.611       temperature=982.265    |
 | Etotal =925.517    grad(E)=108.068    E(BOND)=313.700    E(ANGL)=438.734    |
 | E(IMPR)=115.095    E(VDW )=16.150     E(CDIH)=13.426     E(NOE )=28.413     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1702.443        E(kin)=802.773       temperature=1001.174   |
 | Etotal =899.670    grad(E)=103.130    E(BOND)=276.106    E(ANGL)=436.503    |
 | E(IMPR)=124.703    E(VDW )=15.724     E(CDIH)=13.833     E(NOE )=32.802     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1688.025        E(kin)=800.963       temperature=998.916    |
 | Etotal =887.062    grad(E)=101.961    E(BOND)=287.891    E(ANGL)=435.817    |
 | E(IMPR)=109.946    E(VDW )=17.158     E(CDIH)=10.039     E(NOE )=26.211     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1697.831        E(kin)=794.577       temperature=990.952    |
 | Etotal =903.255    grad(E)=103.897    E(BOND)=317.222    E(ANGL)=436.012    |
 | E(IMPR)=108.316    E(VDW )=17.623     E(CDIH)=8.688      E(NOE )=15.394     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1697.235        E(kin)=826.555       temperature=1030.834   |
 | Etotal =870.680    grad(E)=105.834    E(BOND)=294.096    E(ANGL)=416.567    |
 | E(IMPR)=103.012    E(VDW )=17.034     E(CDIH)=11.089     E(NOE )=28.882     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1685.144        E(kin)=804.477       temperature=1003.300   |
 | Etotal =880.667    grad(E)=106.700    E(BOND)=280.195    E(ANGL)=439.284    |
 | E(IMPR)=110.343    E(VDW )=16.521     E(CDIH)=8.582      E(NOE )=25.742     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1678.879        E(kin)=776.276       temperature=968.128    |
 | Etotal =902.603    grad(E)=104.917    E(BOND)=343.257    E(ANGL)=380.210    |
 | E(IMPR)=122.442    E(VDW )=16.458     E(CDIH)=14.306     E(NOE )=25.930     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1727.367        E(kin)=797.825       temperature=995.003    |
 | Etotal =929.542    grad(E)=109.376    E(BOND)=293.619    E(ANGL)=465.167    |
 | E(IMPR)=109.038    E(VDW )=17.112     E(CDIH)=15.414     E(NOE )=29.191     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1706.672        E(kin)=809.673       temperature=1009.780   |
 | Etotal =896.999    grad(E)=106.201    E(BOND)=307.214    E(ANGL)=409.863    |
 | E(IMPR)=111.884    E(VDW )=17.116     E(CDIH)=13.235     E(NOE )=37.687     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1697.056        E(kin)=738.458       temperature=920.964    |
 | Etotal =958.599    grad(E)=110.416    E(BOND)=303.990    E(ANGL)=485.395    |
 | E(IMPR)=114.917    E(VDW )=17.444     E(CDIH)=12.269     E(NOE )=24.585     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1693.299        E(kin)=806.074       temperature=1005.291   |
 | Etotal =887.225    grad(E)=106.852    E(BOND)=331.804    E(ANGL)=393.172    |
 | E(IMPR)=100.949    E(VDW )=17.884     E(CDIH)=18.668     E(NOE )=24.748     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1705.337        E(kin)=808.245       temperature=1007.998   |
 | Etotal =897.092    grad(E)=103.837    E(BOND)=311.308    E(ANGL)=407.264    |
 | E(IMPR)=109.504    E(VDW )=17.927     E(CDIH)=28.836     E(NOE )=22.253     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1689.704        E(kin)=850.791       temperature=1061.060   |
 | Etotal =838.912    grad(E)=95.143     E(BOND)=270.012    E(ANGL)=396.075    |
 | E(IMPR)=116.213    E(VDW )=18.383     E(CDIH)=16.751     E(NOE )=21.479     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1729.251        E(kin)=877.115       temperature=1093.890   |
 | Etotal =852.136    grad(E)=103.754    E(BOND)=294.070    E(ANGL)=377.120    |
 | E(IMPR)=106.058    E(VDW )=17.766     E(CDIH)=28.305     E(NOE )=28.818     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1752.064        E(kin)=801.346       temperature=999.395    |
 | Etotal =950.717    grad(E)=108.706    E(BOND)=277.269    E(ANGL)=482.225    |
 | E(IMPR)=115.614    E(VDW )=16.155     E(CDIH)=26.217     E(NOE )=33.238     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1732.615        E(kin)=784.040       temperature=977.812    |
 | Etotal =948.574    grad(E)=106.724    E(BOND)=328.959    E(ANGL)=449.034    |
 | E(IMPR)=112.273    E(VDW )=17.982     E(CDIH)=20.717     E(NOE )=19.608     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1736.048        E(kin)=788.252       temperature=983.065    |
 | Etotal =947.796    grad(E)=104.068    E(BOND)=299.434    E(ANGL)=459.347    |
 | E(IMPR)=113.833    E(VDW )=16.579     E(CDIH)=18.648     E(NOE )=39.956     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1722.457        E(kin)=795.589       temperature=992.215    |
 | Etotal =926.868    grad(E)=100.378    E(BOND)=333.640    E(ANGL)=414.569    |
 | E(IMPR)=104.763    E(VDW )=17.007     E(CDIH)=21.864     E(NOE )=35.026     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1743.375        E(kin)=827.301       temperature=1031.764   |
 | Etotal =916.074    grad(E)=105.344    E(BOND)=318.404    E(ANGL)=416.321    |
 | E(IMPR)=105.675    E(VDW )=16.943     E(CDIH)=30.929     E(NOE )=27.803     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1761.910        E(kin)=778.461       temperature=970.853    |
 | Etotal =983.449    grad(E)=107.733    E(BOND)=342.641    E(ANGL)=473.280    |
 | E(IMPR)=103.518    E(VDW )=17.068     E(CDIH)=21.472     E(NOE )=25.470     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1710.261        E(kin)=828.128       temperature=1032.795   |
 | Etotal =882.133    grad(E)=99.414     E(BOND)=299.005    E(ANGL)=398.928    |
 | E(IMPR)=108.840    E(VDW )=16.594     E(CDIH)=26.249     E(NOE )=32.517     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2700.371        E(kin)=814.356       temperature=1015.620   |
 | Etotal =1886.015   grad(E)=129.908    E(BOND)=370.370    E(ANGL)=365.355    |
 | E(IMPR)=125.455    E(VDW )=10.026     E(CDIH)=996.043    E(NOE )=18.767     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1617.201        E(kin)=740.714       temperature=923.777    |
 | Etotal =876.487    grad(E)=91.440     E(BOND)=232.082    E(ANGL)=414.080    |
 | E(IMPR)=107.106    E(VDW )=8.322      E(CDIH)=11.967     E(NOE )=102.931    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972397     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1619.920        E(kin)=740.714       temperature=923.777    |
 | Etotal =879.206    grad(E)=91.441     E(BOND)=232.082    E(ANGL)=414.080    |
 | E(IMPR)=107.106    E(VDW )=11.040     E(CDIH)=11.967     E(NOE )=102.931    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1529.675        E(kin)=711.611       temperature=887.482    |
 | Etotal =818.063    grad(E)=87.867     E(BOND)=250.295    E(ANGL)=375.938    |
 | E(IMPR)=74.922     E(VDW )=27.831     E(CDIH)=35.940     E(NOE )=53.138     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986091     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1539.826        E(kin)=711.611       temperature=887.482    |
 | Etotal =828.215    grad(E)=87.869     E(BOND)=250.295    E(ANGL)=375.938    |
 | E(IMPR)=74.922     E(VDW )=37.983     E(CDIH)=35.940     E(NOE )=53.138     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1466.090        E(kin)=711.993       temperature=887.958    |
 | Etotal =754.097    grad(E)=80.858     E(BOND)=223.569    E(ANGL)=337.855    |
 | E(IMPR)=67.905     E(VDW )=26.645     E(CDIH)=24.907     E(NOE )=73.216     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04466     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1475.292        E(kin)=711.993       temperature=887.958    |
 | Etotal =763.300    grad(E)=80.868     E(BOND)=223.569    E(ANGL)=337.855    |
 | E(IMPR)=67.905     E(VDW )=35.848     E(CDIH)=24.907     E(NOE )=73.216     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1373.534        E(kin)=638.542       temperature=796.355    |
 | Etotal =734.991    grad(E)=83.050     E(BOND)=207.642    E(ANGL)=344.540    |
 | E(IMPR)=80.776     E(VDW )=16.005     E(CDIH)=22.305     E(NOE )=63.723     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995444     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1378.425        E(kin)=638.542       temperature=796.355    |
 | Etotal =739.882    grad(E)=83.052     E(BOND)=207.642    E(ANGL)=344.540    |
 | E(IMPR)=80.776     E(VDW )=20.896     E(CDIH)=22.305     E(NOE )=63.723     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1317.630        E(kin)=597.234       temperature=744.837    |
 | Etotal =720.395    grad(E)=82.181     E(BOND)=195.741    E(ANGL)=302.660    |
 | E(IMPR)=93.833     E(VDW )=32.036     E(CDIH)=31.314     E(NOE )=64.811     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993116     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1328.535        E(kin)=597.234       temperature=744.837    |
 | Etotal =731.301    grad(E)=82.187     E(BOND)=195.741    E(ANGL)=302.660    |
 | E(IMPR)=93.833     E(VDW )=42.941     E(CDIH)=31.314     E(NOE )=64.811     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1239.057        E(kin)=562.512       temperature=701.534    |
 | Etotal =676.545    grad(E)=82.951     E(BOND)=178.747    E(ANGL)=312.418    |
 | E(IMPR)=85.181     E(VDW )=21.372     E(CDIH)=39.612     E(NOE )=39.214     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00219     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1245.251        E(kin)=562.512       temperature=701.534    |
 | Etotal =682.739    grad(E)=82.956     E(BOND)=178.747    E(ANGL)=312.418    |
 | E(IMPR)=85.181     E(VDW )=27.566     E(CDIH)=39.612     E(NOE )=39.214     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1164.777        E(kin)=529.259       temperature=660.062    |
 | Etotal =635.518    grad(E)=72.607     E(BOND)=159.625    E(ANGL)=309.857    |
 | E(IMPR)=72.075     E(VDW )=29.284     E(CDIH)=9.317      E(NOE )=55.360     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01548     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1173.299        E(kin)=529.259       temperature=660.062    |
 | Etotal =644.040    grad(E)=72.608     E(BOND)=159.625    E(ANGL)=309.857    |
 | E(IMPR)=72.075     E(VDW )=37.807     E(CDIH)=9.317      E(NOE )=55.360     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1086.679        E(kin)=467.226       temperature=582.699    |
 | Etotal =619.453    grad(E)=75.555     E(BOND)=199.765    E(ANGL)=249.908    |
 | E(IMPR)=62.267     E(VDW )=21.169     E(CDIH)=17.191     E(NOE )=69.154     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.971164     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1091.985        E(kin)=467.226       temperature=582.699    |
 | Etotal =624.758    grad(E)=75.565     E(BOND)=199.765    E(ANGL)=249.908    |
 | E(IMPR)=62.267     E(VDW )=26.474     E(CDIH)=17.191     E(NOE )=69.154     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1011.176        E(kin)=467.694       temperature=583.282    |
 | Etotal =543.482    grad(E)=70.143     E(BOND)=155.936    E(ANGL)=215.418    |
 | E(IMPR)=63.834     E(VDW )=37.505     E(CDIH)=21.224     E(NOE )=49.564     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06051     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1021.592        E(kin)=467.694       temperature=583.282    |
 | Etotal =553.897    grad(E)=70.159     E(BOND)=155.936    E(ANGL)=215.418    |
 | E(IMPR)=63.834     E(VDW )=47.921     E(CDIH)=21.224     E(NOE )=49.564     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=930.074         E(kin)=382.056       temperature=476.479    |
 | Etotal =548.017    grad(E)=69.770     E(BOND)=164.296    E(ANGL)=236.436    |
 | E(IMPR)=50.961     E(VDW )=29.466     E(CDIH)=20.229     E(NOE )=46.629     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.952959     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=936.575         E(kin)=382.056       temperature=476.479    |
 | Etotal =554.518    grad(E)=69.782     E(BOND)=164.296    E(ANGL)=236.436    |
 | E(IMPR)=50.961     E(VDW )=35.967     E(CDIH)=20.229     E(NOE )=46.629     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=862.846         E(kin)=363.465       temperature=453.293    |
 | Etotal =499.382    grad(E)=67.558     E(BOND)=130.906    E(ANGL)=198.949    |
 | E(IMPR)=49.785     E(VDW )=25.135     E(CDIH)=19.733     E(NOE )=74.874     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00732     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=867.557         E(kin)=363.465       temperature=453.293    |
 | Etotal =504.093    grad(E)=67.567     E(BOND)=130.906    E(ANGL)=198.949    |
 | E(IMPR)=49.785     E(VDW )=29.845     E(CDIH)=19.733     E(NOE )=74.874     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=763.893         E(kin)=315.615       temperature=393.618    |
 | Etotal =448.278    grad(E)=64.583     E(BOND)=109.134    E(ANGL)=191.950    |
 | E(IMPR)=46.309     E(VDW )=36.940     E(CDIH)=28.232     E(NOE )=35.714     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.984044     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=771.623         E(kin)=315.615       temperature=393.618    |
 | Etotal =456.008    grad(E)=64.614     E(BOND)=109.134    E(ANGL)=191.950    |
 | E(IMPR)=46.309     E(VDW )=44.669     E(CDIH)=28.232     E(NOE )=35.714     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=672.149         E(kin)=281.664       temperature=351.276    |
 | Etotal =390.485    grad(E)=61.465     E(BOND)=104.796    E(ANGL)=145.333    |
 | E(IMPR)=50.315     E(VDW )=28.004     E(CDIH)=16.784     E(NOE )=45.253     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00365     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=677.164         E(kin)=281.664       temperature=351.276    |
 | Etotal =395.500    grad(E)=61.477     E(BOND)=104.796    E(ANGL)=145.333    |
 | E(IMPR)=50.315     E(VDW )=33.018     E(CDIH)=16.784     E(NOE )=45.253     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=598.441         E(kin)=243.842       temperature=304.106    |
 | Etotal =354.600    grad(E)=55.504     E(BOND)=86.396     E(ANGL)=143.622    |
 | E(IMPR)=35.829     E(VDW )=19.132     E(CDIH)=28.622     E(NOE )=40.999     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01369     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=600.241         E(kin)=243.842       temperature=304.106    |
 | Etotal =356.399    grad(E)=55.506     E(BOND)=86.396     E(ANGL)=143.622    |
 | E(IMPR)=35.829     E(VDW )=20.932     E(CDIH)=28.622     E(NOE )=40.999     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=514.062         E(kin)=183.097       temperature=228.349    |
 | Etotal =330.965    grad(E)=53.456     E(BOND)=88.971     E(ANGL)=124.253    |
 | E(IMPR)=31.023     E(VDW )=20.916     E(CDIH)=14.787     E(NOE )=51.014     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.913395     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=517.228         E(kin)=183.097       temperature=228.349    |
 | Etotal =334.131    grad(E)=53.495     E(BOND)=88.971     E(ANGL)=124.253    |
 | E(IMPR)=31.023     E(VDW )=24.082     E(CDIH)=14.787     E(NOE )=51.014     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=430.478         E(kin)=160.845       temperature=200.597    |
 | Etotal =269.632    grad(E)=46.184     E(BOND)=62.075     E(ANGL)=101.946    |
 | E(IMPR)=24.464     E(VDW )=14.323     E(CDIH)=12.503     E(NOE )=54.322     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00299     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=429.835         E(kin)=160.845       temperature=200.597    |
 | Etotal =268.989    grad(E)=46.213     E(BOND)=62.075     E(ANGL)=101.946    |
 | E(IMPR)=24.464     E(VDW )=13.680     E(CDIH)=12.503     E(NOE )=54.322     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=337.821         E(kin)=123.398       temperature=153.895    |
 | Etotal =214.423    grad(E)=37.500     E(BOND)=48.614     E(ANGL)=66.977     |
 | E(IMPR)=18.728     E(VDW )=5.466      E(CDIH)=8.413      E(NOE )=66.225     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02596     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=336.129         E(kin)=123.398       temperature=153.895    |
 | Etotal =212.731    grad(E)=37.494     E(BOND)=48.614     E(ANGL)=66.977     |
 | E(IMPR)=18.728     E(VDW )=3.774      E(CDIH)=8.413      E(NOE )=66.225     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=262.333         E(kin)=82.105        temperature=102.397    |
 | Etotal =180.228    grad(E)=33.604     E(BOND)=37.060     E(ANGL)=55.478     |
 | E(IMPR)=13.442     E(VDW )=4.641      E(CDIH)=16.972     E(NOE )=52.634     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02397     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =132.402    grad(E)=3.017      E(BOND)=5.589      E(ANGL)=23.668     |
 | E(IMPR)=3.665      E(VDW )=31.498     E(CDIH)=16.468     E(NOE )=51.514     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.757    grad(E)=2.322      E(BOND)=4.504      E(ANGL)=23.256     |
 | E(IMPR)=3.016      E(VDW )=27.484     E(CDIH)=15.641     E(NOE )=52.855     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =124.114    grad(E)=1.525      E(BOND)=4.660      E(ANGL)=22.308     |
 | E(IMPR)=2.912      E(VDW )=25.655     E(CDIH)=14.696     E(NOE )=53.882     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.184    grad(E)=1.227      E(BOND)=4.318      E(ANGL)=21.555     |
 | E(IMPR)=2.810      E(VDW )=24.248     E(CDIH)=14.386     E(NOE )=54.866     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.912    grad(E)=1.369      E(BOND)=4.256      E(ANGL)=20.921     |
 | E(IMPR)=2.810      E(VDW )=23.878     E(CDIH)=14.204     E(NOE )=54.843     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.590    grad(E)=1.099      E(BOND)=4.385      E(ANGL)=20.723     |
 | E(IMPR)=2.896      E(VDW )=23.691     E(CDIH)=13.863     E(NOE )=54.033     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.494    grad(E)=1.075      E(BOND)=4.253      E(ANGL)=20.283     |
 | E(IMPR)=2.779      E(VDW )=22.367     E(CDIH)=14.054     E(NOE )=54.758     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.601    grad(E)=0.746      E(BOND)=3.973      E(ANGL)=19.980     |
 | E(IMPR)=2.861      E(VDW )=21.409     E(CDIH)=13.906     E(NOE )=55.473     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.022    grad(E)=0.741      E(BOND)=3.768      E(ANGL)=20.036     |
 | E(IMPR)=2.725      E(VDW )=20.782     E(CDIH)=13.843     E(NOE )=55.869     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.468    grad(E)=0.588      E(BOND)=3.849      E(ANGL)=20.209     |
 | E(IMPR)=2.695      E(VDW )=20.351     E(CDIH)=13.746     E(NOE )=55.620     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.750    grad(E)=1.016      E(BOND)=3.963      E(ANGL)=19.764     |
 | E(IMPR)=2.718      E(VDW )=19.592     E(CDIH)=14.064     E(NOE )=55.649     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.970    grad(E)=0.895      E(BOND)=3.845      E(ANGL)=19.895     |
 | E(IMPR)=2.847      E(VDW )=18.972     E(CDIH)=14.383     E(NOE )=55.028     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.430    grad(E)=0.781      E(BOND)=3.944      E(ANGL)=20.175     |
 | E(IMPR)=2.842      E(VDW )=18.863     E(CDIH)=14.562     E(NOE )=54.044     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.625    grad(E)=1.027      E(BOND)=4.059      E(ANGL)=20.127     |
 | E(IMPR)=2.859      E(VDW )=18.038     E(CDIH)=14.291     E(NOE )=54.250     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.020    grad(E)=0.758      E(BOND)=3.690      E(ANGL)=19.893     |
 | E(IMPR)=2.797      E(VDW )=17.614     E(CDIH)=14.395     E(NOE )=54.631     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.575    grad(E)=0.610      E(BOND)=3.534      E(ANGL)=19.626     |
 | E(IMPR)=2.719      E(VDW )=17.245     E(CDIH)=14.392     E(NOE )=55.060     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.300    grad(E)=0.556      E(BOND)=3.583      E(ANGL)=19.291     |
 | E(IMPR)=2.658      E(VDW )=17.201     E(CDIH)=14.298     E(NOE )=55.269     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.042    grad(E)=0.499      E(BOND)=3.452      E(ANGL)=19.317     |
 | E(IMPR)=2.634      E(VDW )=17.161     E(CDIH)=14.241     E(NOE )=55.236     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.820    grad(E)=0.498      E(BOND)=3.389      E(ANGL)=19.468     |
 | E(IMPR)=2.638      E(VDW )=16.857     E(CDIH)=14.212     E(NOE )=55.257     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.660    grad(E)=0.319      E(BOND)=3.480      E(ANGL)=19.525     |
 | E(IMPR)=2.697      E(VDW )=16.939     E(CDIH)=14.139     E(NOE )=54.882     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.560    grad(E)=0.335      E(BOND)=3.491      E(ANGL)=19.547     |
 | E(IMPR)=2.723      E(VDW )=16.903     E(CDIH)=14.157     E(NOE )=54.739     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.437    grad(E)=0.305      E(BOND)=3.508      E(ANGL)=19.570     |
 | E(IMPR)=2.705      E(VDW )=16.673     E(CDIH)=14.203     E(NOE )=54.776     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.308    grad(E)=0.407      E(BOND)=3.534      E(ANGL)=19.719     |
 | E(IMPR)=2.717      E(VDW )=16.539     E(CDIH)=14.137     E(NOE )=54.662     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.152    grad(E)=0.399      E(BOND)=3.610      E(ANGL)=19.596     |
 | E(IMPR)=2.712      E(VDW )=16.597     E(CDIH)=14.085     E(NOE )=54.551     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.987    grad(E)=0.434      E(BOND)=3.497      E(ANGL)=19.510     |
 | E(IMPR)=2.693      E(VDW )=16.663     E(CDIH)=13.894     E(NOE )=54.730     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.773    grad(E)=0.424      E(BOND)=3.474      E(ANGL)=19.228     |
 | E(IMPR)=2.656      E(VDW )=16.632     E(CDIH)=13.747     E(NOE )=55.037     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.599    grad(E)=0.476      E(BOND)=3.448      E(ANGL)=19.384     |
 | E(IMPR)=2.690      E(VDW )=16.473     E(CDIH)=13.565     E(NOE )=55.040     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.444    grad(E)=0.280      E(BOND)=3.432      E(ANGL)=19.648     |
 | E(IMPR)=2.679      E(VDW )=16.276     E(CDIH)=13.495     E(NOE )=54.913     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.278    grad(E)=0.442      E(BOND)=3.402      E(ANGL)=19.578     |
 | E(IMPR)=2.658      E(VDW )=16.163     E(CDIH)=13.423     E(NOE )=55.054     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.114    grad(E)=0.481      E(BOND)=3.423      E(ANGL)=19.441     |
 | E(IMPR)=2.693      E(VDW )=16.113     E(CDIH)=13.482     E(NOE )=54.962     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.009    grad(E)=0.339      E(BOND)=3.447      E(ANGL)=19.498     |
 | E(IMPR)=2.700      E(VDW )=16.082     E(CDIH)=13.468     E(NOE )=54.813     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.883    grad(E)=0.353      E(BOND)=3.501      E(ANGL)=19.374     |
 | E(IMPR)=2.709      E(VDW )=16.082     E(CDIH)=13.452     E(NOE )=54.764     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.789    grad(E)=0.299      E(BOND)=3.463      E(ANGL)=19.315     |
 | E(IMPR)=2.686      E(VDW )=15.947     E(CDIH)=13.424     E(NOE )=54.954     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.719    grad(E)=0.258      E(BOND)=3.428      E(ANGL)=19.395     |
 | E(IMPR)=2.673      E(VDW )=15.858     E(CDIH)=13.321     E(NOE )=55.044     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.647    grad(E)=0.255      E(BOND)=3.391      E(ANGL)=19.360     |
 | E(IMPR)=2.654      E(VDW )=15.996     E(CDIH)=13.253     E(NOE )=54.993     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.581    grad(E)=0.211      E(BOND)=3.412      E(ANGL)=19.382     |
 | E(IMPR)=2.644      E(VDW )=15.841     E(CDIH)=13.267     E(NOE )=55.036     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.539    grad(E)=0.251      E(BOND)=3.400      E(ANGL)=19.280     |
 | E(IMPR)=2.652      E(VDW )=15.827     E(CDIH)=13.192     E(NOE )=55.187     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.479    grad(E)=0.346      E(BOND)=3.458      E(ANGL)=19.288     |
 | E(IMPR)=2.656      E(VDW )=15.748     E(CDIH)=13.189     E(NOE )=55.140     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.417    grad(E)=0.254      E(BOND)=3.465      E(ANGL)=19.290     |
 | E(IMPR)=2.670      E(VDW )=15.700     E(CDIH)=13.122     E(NOE )=55.168     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.360    grad(E)=0.245      E(BOND)=3.465      E(ANGL)=19.225     |
 | E(IMPR)=2.666      E(VDW )=15.653     E(CDIH)=12.987     E(NOE )=55.365     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.062 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.062  E(NOE)=  40.614

 NOEPRI: RMS diff. =   0.082,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.082,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.819418E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -52.946  Energy=    0.015 C=    1.000 Equil=  -70.065 Delta=   -7.119
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
      7    SER  N   
 Dihedral=  162.397  Energy=    0.008 C=    1.000 Equil=  147.356 Delta=   -5.041
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.600  Energy=    0.038 C=    1.000 Equil=  -31.762 Delta=  -11.162
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   2.980
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.98031     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.356923E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.504
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.504458     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.350
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.349832     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_80.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_80.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    81.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.186643361E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00033     -0.11761      0.10167
         ang. mom. [amu A/ps]  :   7106.52829   9954.75047  44659.13271
         kin. ener. [Kcal/mol] :      0.77695
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1493.302        E(kin)=713.773       temperature=890.179    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1965.479        E(kin)=777.584       temperature=969.759    |
 | Etotal =1187.896   grad(E)=62.976     E(BOND)=264.262    E(ANGL)=399.328    |
 | E(IMPR)=78.760     E(VDW )=11.449     E(CDIH)=140.416    E(NOE )=293.680    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1903.475        E(kin)=800.845       temperature=998.770    |
 | Etotal =1102.629   grad(E)=62.841     E(BOND)=240.500    E(ANGL)=405.119    |
 | E(IMPR)=79.419     E(VDW )=13.948     E(CDIH)=121.996    E(NOE )=241.649    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1873.149        E(kin)=881.505       temperature=1099.364   |
 | Etotal =991.645    grad(E)=54.993     E(BOND)=216.584    E(ANGL)=368.182    |
 | E(IMPR)=82.487     E(VDW )=17.637     E(CDIH)=95.611     E(NOE )=211.144    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1802.327        E(kin)=775.079       temperature=966.635    |
 | Etotal =1027.248   grad(E)=59.594     E(BOND)=214.014    E(ANGL)=395.481    |
 | E(IMPR)=91.115     E(VDW )=21.537     E(CDIH)=82.365     E(NOE )=222.736    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1802.663        E(kin)=806.433       temperature=1005.739   |
 | Etotal =996.230    grad(E)=57.219     E(BOND)=222.214    E(ANGL)=355.915    |
 | E(IMPR)=75.942     E(VDW )=22.641     E(CDIH)=96.172     E(NOE )=223.346    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1759.465        E(kin)=837.287       temperature=1044.218   |
 | Etotal =922.179    grad(E)=56.295     E(BOND)=181.270    E(ANGL)=363.900    |
 | E(IMPR)=79.566     E(VDW )=24.015     E(CDIH)=107.634    E(NOE )=165.793    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1776.685        E(kin)=787.151       temperature=981.692    |
 | Etotal =989.534    grad(E)=57.633     E(BOND)=211.692    E(ANGL)=414.547    |
 | E(IMPR)=104.995    E(VDW )=25.427     E(CDIH)=118.750    E(NOE )=114.123    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1753.296        E(kin)=790.548       temperature=985.928    |
 | Etotal =962.748    grad(E)=57.414     E(BOND)=217.358    E(ANGL)=394.158    |
 | E(IMPR)=84.690     E(VDW )=26.415     E(CDIH)=124.504    E(NOE )=115.624    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1592.441        E(kin)=792.605       temperature=988.493    |
 | Etotal =799.837    grad(E)=55.402     E(BOND)=186.918    E(ANGL)=380.034    |
 | E(IMPR)=86.145     E(VDW )=26.285     E(CDIH)=73.352     E(NOE )=47.102     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1550.836        E(kin)=799.334       temperature=996.885    |
 | Etotal =751.502    grad(E)=54.053     E(BOND)=170.419    E(ANGL)=341.277    |
 | E(IMPR)=92.501     E(VDW )=26.496     E(CDIH)=61.205     E(NOE )=59.605     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1595.043        E(kin)=794.374       temperature=990.700    |
 | Etotal =800.669    grad(E)=53.087     E(BOND)=177.226    E(ANGL)=390.578    |
 | E(IMPR)=74.106     E(VDW )=25.145     E(CDIH)=52.392     E(NOE )=81.221     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1584.033        E(kin)=800.872       temperature=998.803    |
 | Etotal =783.161    grad(E)=57.102     E(BOND)=217.619    E(ANGL)=359.433    |
 | E(IMPR)=73.555     E(VDW )=27.557     E(CDIH)=47.026     E(NOE )=57.970     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1482.462        E(kin)=797.908       temperature=995.107    |
 | Etotal =684.554    grad(E)=54.274     E(BOND)=186.060    E(ANGL)=310.579    |
 | E(IMPR)=77.490     E(VDW )=31.981     E(CDIH)=34.261     E(NOE )=44.184     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1546.251        E(kin)=778.701       temperature=971.153    |
 | Etotal =767.550    grad(E)=54.534     E(BOND)=202.267    E(ANGL)=349.682    |
 | E(IMPR)=87.317     E(VDW )=36.270     E(CDIH)=50.093     E(NOE )=41.921     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1613.320        E(kin)=797.469       temperature=994.560    |
 | Etotal =815.850    grad(E)=57.541     E(BOND)=221.937    E(ANGL)=402.668    |
 | E(IMPR)=80.656     E(VDW )=37.572     E(CDIH)=50.178     E(NOE )=22.839     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1544.998        E(kin)=809.145       temperature=1009.120   |
 | Etotal =735.854    grad(E)=54.200     E(BOND)=188.178    E(ANGL)=329.375    |
 | E(IMPR)=102.709    E(VDW )=34.691     E(CDIH)=50.076     E(NOE )=30.825     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1599.999        E(kin)=806.226       temperature=1005.480   |
 | Etotal =793.774    grad(E)=54.602     E(BOND)=192.560    E(ANGL)=381.995    |
 | E(IMPR)=104.550    E(VDW )=33.862     E(CDIH)=60.335     E(NOE )=20.470     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1582.144        E(kin)=814.492       temperature=1015.789   |
 | Etotal =767.652    grad(E)=54.711     E(BOND)=204.660    E(ANGL)=368.729    |
 | E(IMPR)=83.986     E(VDW )=32.405     E(CDIH)=58.053     E(NOE )=19.820     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1584.889        E(kin)=793.510       temperature=989.622    |
 | Etotal =791.379    grad(E)=54.472     E(BOND)=201.974    E(ANGL)=375.807    |
 | E(IMPR)=82.008     E(VDW )=29.760     E(CDIH)=67.119     E(NOE )=34.711     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1611.788        E(kin)=835.006       temperature=1041.373   |
 | Etotal =776.782    grad(E)=53.967     E(BOND)=200.058    E(ANGL)=323.288    |
 | E(IMPR)=87.170     E(VDW )=27.478     E(CDIH)=81.698     E(NOE )=57.091     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1567.569        E(kin)=808.908       temperature=1008.826   |
 | Etotal =758.661    grad(E)=56.838     E(BOND)=183.422    E(ANGL)=355.359    |
 | E(IMPR)=86.865     E(VDW )=23.610     E(CDIH)=75.256     E(NOE )=34.149     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1528.415        E(kin)=786.796       temperature=981.248    |
 | Etotal =741.619    grad(E)=56.795     E(BOND)=205.440    E(ANGL)=322.175    |
 | E(IMPR)=93.945     E(VDW )=21.996     E(CDIH)=60.069     E(NOE )=37.995     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1542.710        E(kin)=768.581       temperature=958.531    |
 | Etotal =774.130    grad(E)=57.223     E(BOND)=213.110    E(ANGL)=351.364    |
 | E(IMPR)=71.747     E(VDW )=24.660     E(CDIH)=59.939     E(NOE )=53.310     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1568.215        E(kin)=809.138       temperature=1009.112   |
 | Etotal =759.077    grad(E)=56.074     E(BOND)=200.739    E(ANGL)=337.931    |
 | E(IMPR)=83.769     E(VDW )=26.338     E(CDIH)=70.956     E(NOE )=39.345     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1594.917        E(kin)=798.995       temperature=996.462    |
 | Etotal =795.922    grad(E)=57.270     E(BOND)=201.829    E(ANGL)=405.155    |
 | E(IMPR)=68.901     E(VDW )=26.183     E(CDIH)=50.812     E(NOE )=43.042     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1634.530        E(kin)=770.254       temperature=960.618    |
 | Etotal =864.277    grad(E)=58.888     E(BOND)=219.931    E(ANGL)=434.692    |
 | E(IMPR)=91.481     E(VDW )=27.846     E(CDIH)=50.793     E(NOE )=39.533     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1610.413        E(kin)=802.815       temperature=1001.227   |
 | Etotal =807.597    grad(E)=57.098     E(BOND)=214.892    E(ANGL)=395.106    |
 | E(IMPR)=107.152    E(VDW )=27.684     E(CDIH)=50.166     E(NOE )=12.597     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1510.729        E(kin)=818.619       temperature=1020.936   |
 | Etotal =692.110    grad(E)=52.621     E(BOND)=174.232    E(ANGL)=334.458    |
 | E(IMPR)=90.216     E(VDW )=26.204     E(CDIH)=56.899     E(NOE )=10.100     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1506.217        E(kin)=786.502       temperature=980.881    |
 | Etotal =719.715    grad(E)=54.410     E(BOND)=200.982    E(ANGL)=332.938    |
 | E(IMPR)=87.626     E(VDW )=26.485     E(CDIH)=58.035     E(NOE )=13.649     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1524.557        E(kin)=796.489       temperature=993.337    |
 | Etotal =728.068    grad(E)=53.767     E(BOND)=183.105    E(ANGL)=339.373    |
 | E(IMPR)=97.837     E(VDW )=30.488     E(CDIH)=47.640     E(NOE )=29.625     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1548.230        E(kin)=798.908       temperature=996.354    |
 | Etotal =749.322    grad(E)=54.514     E(BOND)=189.506    E(ANGL)=356.188    |
 | E(IMPR)=91.148     E(VDW )=35.008     E(CDIH)=50.814     E(NOE )=26.658     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1654.630        E(kin)=797.703       temperature=994.851    |
 | Etotal =856.928    grad(E)=57.226     E(BOND)=245.366    E(ANGL)=389.211    |
 | E(IMPR)=94.670     E(VDW )=38.616     E(CDIH)=55.755     E(NOE )=33.310     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1675.329        E(kin)=823.262       temperature=1026.727   |
 | Etotal =852.067    grad(E)=57.001     E(BOND)=220.600    E(ANGL)=376.653    |
 | E(IMPR)=76.794     E(VDW )=42.258     E(CDIH)=70.270     E(NOE )=65.492     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1599.126        E(kin)=802.654       temperature=1001.025   |
 | Etotal =796.472    grad(E)=56.650     E(BOND)=190.659    E(ANGL)=376.182    |
 | E(IMPR)=83.455     E(VDW )=39.266     E(CDIH)=70.340     E(NOE )=36.570     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1608.958        E(kin)=814.880       temperature=1016.274   |
 | Etotal =794.078    grad(E)=56.292     E(BOND)=198.494    E(ANGL)=372.371    |
 | E(IMPR)=93.910     E(VDW )=40.167     E(CDIH)=55.757     E(NOE )=33.378     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1600.046        E(kin)=795.235       temperature=991.774    |
 | Etotal =804.810    grad(E)=57.434     E(BOND)=210.155    E(ANGL)=368.343    |
 | E(IMPR)=96.245     E(VDW )=37.338     E(CDIH)=48.448     E(NOE )=44.283     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1622.645        E(kin)=809.550       temperature=1009.626   |
 | Etotal =813.095    grad(E)=54.825     E(BOND)=212.097    E(ANGL)=413.208    |
 | E(IMPR)=69.512     E(VDW )=34.721     E(CDIH)=42.812     E(NOE )=40.746     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1612.874        E(kin)=795.854       temperature=992.546    |
 | Etotal =817.019    grad(E)=57.331     E(BOND)=220.487    E(ANGL)=389.300    |
 | E(IMPR)=102.955    E(VDW )=33.922     E(CDIH)=42.006     E(NOE )=28.350     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1657.974        E(kin)=796.208       temperature=992.986    |
 | Etotal =861.766    grad(E)=58.427     E(BOND)=228.330    E(ANGL)=388.264    |
 | E(IMPR)=100.116    E(VDW )=31.806     E(CDIH)=64.843     E(NOE )=48.407     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1588.604        E(kin)=813.008       temperature=1013.938   |
 | Etotal =775.596    grad(E)=54.336     E(BOND)=181.985    E(ANGL)=398.148    |
 | E(IMPR)=74.872     E(VDW )=36.700     E(CDIH)=48.158     E(NOE )=35.734     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1576.873        E(kin)=830.387       temperature=1035.613   |
 | Etotal =746.485    grad(E)=55.711     E(BOND)=208.144    E(ANGL)=362.636    |
 | E(IMPR)=70.564     E(VDW )=39.576     E(CDIH)=39.590     E(NOE )=25.976     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1552.507        E(kin)=813.230       temperature=1014.216   |
 | Etotal =739.277    grad(E)=55.604     E(BOND)=189.873    E(ANGL)=350.238    |
 | E(IMPR)=95.221     E(VDW )=43.657     E(CDIH)=33.953     E(NOE )=26.335     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1573.248        E(kin)=816.257       temperature=1017.991   |
 | Etotal =756.991    grad(E)=56.478     E(BOND)=216.005    E(ANGL)=360.417    |
 | E(IMPR)=75.462     E(VDW )=47.358     E(CDIH)=39.145     E(NOE )=18.605     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1643.744        E(kin)=797.687       temperature=994.831    |
 | Etotal =846.057    grad(E)=55.534     E(BOND)=199.943    E(ANGL)=425.990    |
 | E(IMPR)=90.314     E(VDW )=51.304     E(CDIH)=51.396     E(NOE )=27.109     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1605.305        E(kin)=817.596       temperature=1019.660   |
 | Etotal =787.709    grad(E)=57.268     E(BOND)=226.443    E(ANGL)=355.237    |
 | E(IMPR)=80.717     E(VDW )=54.462     E(CDIH)=41.592     E(NOE )=29.257     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1564.120        E(kin)=847.252       temperature=1056.646   |
 | Etotal =716.867    grad(E)=54.333     E(BOND)=215.712    E(ANGL)=319.413    |
 | E(IMPR)=66.302     E(VDW )=52.450     E(CDIH)=41.931     E(NOE )=21.059     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1588.026        E(kin)=775.606       temperature=967.293    |
 | Etotal =812.420    grad(E)=58.277     E(BOND)=217.138    E(ANGL)=386.534    |
 | E(IMPR)=89.584     E(VDW )=54.612     E(CDIH)=43.098     E(NOE )=21.454     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1597.068        E(kin)=795.896       temperature=992.598    |
 | Etotal =801.171    grad(E)=57.740     E(BOND)=232.351    E(ANGL)=378.677    |
 | E(IMPR)=69.795     E(VDW )=57.761     E(CDIH)=36.903     E(NOE )=25.684     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1622.040        E(kin)=774.452       temperature=965.853    |
 | Etotal =847.588    grad(E)=57.472     E(BOND)=240.806    E(ANGL)=396.062    |
 | E(IMPR)=94.477     E(VDW )=57.603     E(CDIH)=32.836     E(NOE )=25.804     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1653.743        E(kin)=769.440       temperature=959.603    |
 | Etotal =884.302    grad(E)=59.875     E(BOND)=247.088    E(ANGL)=421.206    |
 | E(IMPR)=63.589     E(VDW )=50.264     E(CDIH)=46.148     E(NOE )=56.008     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1689.837        E(kin)=818.504       temperature=1020.793   |
 | Etotal =871.333    grad(E)=58.050     E(BOND)=244.737    E(ANGL)=372.054    |
 | E(IMPR)=94.137     E(VDW )=44.347     E(CDIH)=56.860     E(NOE )=59.199     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1613.681        E(kin)=836.352       temperature=1043.052   |
 | Etotal =777.330    grad(E)=56.044     E(BOND)=211.013    E(ANGL)=355.912    |
 | E(IMPR)=71.628     E(VDW )=38.218     E(CDIH)=48.538     E(NOE )=52.020     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1643.578        E(kin)=820.078       temperature=1022.756   |
 | Etotal =823.499    grad(E)=61.198     E(BOND)=252.907    E(ANGL)=372.009    |
 | E(IMPR)=71.768     E(VDW )=34.504     E(CDIH)=41.146     E(NOE )=51.166     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1625.568        E(kin)=845.826       temperature=1054.868   |
 | Etotal =779.742    grad(E)=57.822     E(BOND)=218.321    E(ANGL)=388.445    |
 | E(IMPR)=76.106     E(VDW )=31.842     E(CDIH)=37.495     E(NOE )=27.532     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1628.093        E(kin)=850.293       temperature=1060.439   |
 | Etotal =777.800    grad(E)=55.018     E(BOND)=195.139    E(ANGL)=390.959    |
 | E(IMPR)=83.591     E(VDW )=31.633     E(CDIH)=42.522     E(NOE )=33.957     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1618.785        E(kin)=814.164       temperature=1015.380   |
 | Etotal =804.622    grad(E)=57.105     E(BOND)=208.101    E(ANGL)=401.970    |
 | E(IMPR)=80.696     E(VDW )=29.079     E(CDIH)=48.112     E(NOE )=36.664     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1602.484        E(kin)=802.092       temperature=1000.325   |
 | Etotal =800.392    grad(E)=56.975     E(BOND)=214.363    E(ANGL)=424.762    |
 | E(IMPR)=57.661     E(VDW )=26.361     E(CDIH)=48.878     E(NOE )=28.367     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1652.651        E(kin)=816.771       temperature=1018.631   |
 | Etotal =835.881    grad(E)=59.565     E(BOND)=238.244    E(ANGL)=405.912    |
 | E(IMPR)=89.791     E(VDW )=28.765     E(CDIH)=42.884     E(NOE )=30.285     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1650.522        E(kin)=790.961       temperature=986.442    |
 | Etotal =859.561    grad(E)=58.764     E(BOND)=227.942    E(ANGL)=443.491    |
 | E(IMPR)=84.169     E(VDW )=28.234     E(CDIH)=41.976     E(NOE )=33.750     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1638.498        E(kin)=830.046       temperature=1035.187   |
 | Etotal =808.452    grad(E)=58.949     E(BOND)=214.645    E(ANGL)=384.525    |
 | E(IMPR)=90.951     E(VDW )=28.501     E(CDIH)=45.435     E(NOE )=44.396     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1598.496        E(kin)=788.358       temperature=983.196    |
 | Etotal =810.138    grad(E)=59.811     E(BOND)=237.424    E(ANGL)=398.226    |
 | E(IMPR)=78.699     E(VDW )=29.212     E(CDIH)=34.912     E(NOE )=31.665     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1602.842        E(kin)=798.907       temperature=996.352    |
 | Etotal =803.936    grad(E)=60.925     E(BOND)=224.604    E(ANGL)=370.785    |
 | E(IMPR)=99.252     E(VDW )=27.351     E(CDIH)=41.588     E(NOE )=40.357     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1600.250        E(kin)=808.312       temperature=1008.082   |
 | Etotal =791.938    grad(E)=62.656     E(BOND)=207.665    E(ANGL)=405.127    |
 | E(IMPR)=71.051     E(VDW )=26.787     E(CDIH)=43.280     E(NOE )=38.028     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1601.777        E(kin)=826.450       temperature=1030.703   |
 | Etotal =775.327    grad(E)=57.472     E(BOND)=224.391    E(ANGL)=362.050    |
 | E(IMPR)=89.371     E(VDW )=28.017     E(CDIH)=38.464     E(NOE )=33.034     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1603.279        E(kin)=803.684       temperature=1002.310   |
 | Etotal =799.595    grad(E)=58.530     E(BOND)=240.636    E(ANGL)=379.460    |
 | E(IMPR)=67.029     E(VDW )=29.291     E(CDIH)=50.946     E(NOE )=32.234     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1606.146        E(kin)=799.297       temperature=996.839    |
 | Etotal =806.849    grad(E)=59.912     E(BOND)=217.202    E(ANGL)=381.768    |
 | E(IMPR)=83.741     E(VDW )=32.709     E(CDIH)=52.327     E(NOE )=39.103     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1619.959        E(kin)=810.187       temperature=1010.420   |
 | Etotal =809.773    grad(E)=58.437     E(BOND)=222.420    E(ANGL)=402.043    |
 | E(IMPR)=75.391     E(VDW )=31.714     E(CDIH)=43.272     E(NOE )=34.933     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1610.453        E(kin)=825.316       temperature=1029.289   |
 | Etotal =785.137    grad(E)=60.446     E(BOND)=232.994    E(ANGL)=365.477    |
 | E(IMPR)=56.910     E(VDW )=32.558     E(CDIH)=48.257     E(NOE )=48.941     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1601.098        E(kin)=759.317       temperature=946.979    |
 | Etotal =841.781    grad(E)=61.651     E(BOND)=253.073    E(ANGL)=407.362    |
 | E(IMPR)=95.790     E(VDW )=31.868     E(CDIH)=35.487     E(NOE )=18.200     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1623.280        E(kin)=816.619       temperature=1018.443   |
 | Etotal =806.660    grad(E)=61.859     E(BOND)=271.573    E(ANGL)=368.848    |
 | E(IMPR)=74.387     E(VDW )=31.541     E(CDIH)=33.701     E(NOE )=26.610     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1636.746        E(kin)=786.309       temperature=980.641    |
 | Etotal =850.437    grad(E)=59.761     E(BOND)=242.032    E(ANGL)=414.845    |
 | E(IMPR)=82.035     E(VDW )=32.417     E(CDIH)=50.645     E(NOE )=28.463     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1633.334        E(kin)=817.751       temperature=1019.854   |
 | Etotal =815.583    grad(E)=60.181     E(BOND)=235.706    E(ANGL)=385.014    |
 | E(IMPR)=74.987     E(VDW )=30.484     E(CDIH)=55.459     E(NOE )=33.933     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1574.183        E(kin)=799.419       temperature=996.991    |
 | Etotal =774.764    grad(E)=58.107     E(BOND)=254.894    E(ANGL)=340.448    |
 | E(IMPR)=82.175     E(VDW )=25.369     E(CDIH)=45.521     E(NOE )=26.358     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1625.554        E(kin)=771.137       temperature=961.720    |
 | Etotal =854.417    grad(E)=59.821     E(BOND)=240.065    E(ANGL)=428.569    |
 | E(IMPR)=85.463     E(VDW )=22.776     E(CDIH)=47.602     E(NOE )=29.941     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1640.204        E(kin)=810.777       temperature=1011.156   |
 | Etotal =829.427    grad(E)=59.832     E(BOND)=235.386    E(ANGL)=409.316    |
 | E(IMPR)=94.923     E(VDW )=17.091     E(CDIH)=38.141     E(NOE )=34.571     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1648.927        E(kin)=806.461       temperature=1005.773   |
 | Etotal =842.467    grad(E)=60.414     E(BOND)=245.775    E(ANGL)=403.749    |
 | E(IMPR)=89.811     E(VDW )=18.035     E(CDIH)=41.190     E(NOE )=43.907     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1620.062        E(kin)=805.650       temperature=1004.762   |
 | Etotal =814.412    grad(E)=63.855     E(BOND)=251.438    E(ANGL)=389.788    |
 | E(IMPR)=80.035     E(VDW )=19.231     E(CDIH)=34.568     E(NOE )=39.352     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1595.912        E(kin)=792.053       temperature=987.805    |
 | Etotal =803.859    grad(E)=61.387     E(BOND)=262.664    E(ANGL)=369.884    |
 | E(IMPR)=87.423     E(VDW )=20.103     E(CDIH)=33.629     E(NOE )=30.155     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1606.777        E(kin)=769.384       temperature=959.534    |
 | Etotal =837.392    grad(E)=61.735     E(BOND)=253.966    E(ANGL)=391.504    |
 | E(IMPR)=104.166    E(VDW )=20.056     E(CDIH)=30.568     E(NOE )=37.132     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1583.408        E(kin)=842.071       temperature=1050.184   |
 | Etotal =741.337    grad(E)=58.045     E(BOND)=234.601    E(ANGL)=341.854    |
 | E(IMPR)=79.523     E(VDW )=22.088     E(CDIH)=28.750     E(NOE )=34.522     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1587.084        E(kin)=833.878       temperature=1039.966   |
 | Etotal =753.206    grad(E)=59.678     E(BOND)=224.606    E(ANGL)=383.586    |
 | E(IMPR)=72.174     E(VDW )=20.029     E(CDIH)=26.636     E(NOE )=26.176     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1565.804        E(kin)=806.757       temperature=1006.143   |
 | Etotal =759.047    grad(E)=59.330     E(BOND)=221.696    E(ANGL)=389.198    |
 | E(IMPR)=80.888     E(VDW )=20.822     E(CDIH)=24.876     E(NOE )=21.568     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1541.161        E(kin)=800.338       temperature=998.137    |
 | Etotal =740.824    grad(E)=59.044     E(BOND)=205.065    E(ANGL)=382.676    |
 | E(IMPR)=71.822     E(VDW )=17.866     E(CDIH)=28.947     E(NOE )=34.446     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1546.895        E(kin)=829.223       temperature=1034.161   |
 | Etotal =717.672    grad(E)=58.664     E(BOND)=252.646    E(ANGL)=305.022    |
 | E(IMPR)=79.539     E(VDW )=18.115     E(CDIH)=29.302     E(NOE )=33.049     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1604.958        E(kin)=852.678       temperature=1063.413   |
 | Etotal =752.281    grad(E)=60.294     E(BOND)=222.810    E(ANGL)=367.989    |
 | E(IMPR)=81.159     E(VDW )=18.708     E(CDIH)=23.922     E(NOE )=37.694     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1568.522        E(kin)=794.431       temperature=990.771    |
 | Etotal =774.091    grad(E)=61.898     E(BOND)=246.487    E(ANGL)=366.856    |
 | E(IMPR)=85.558     E(VDW )=19.347     E(CDIH)=16.072     E(NOE )=39.771     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1573.283        E(kin)=793.260       temperature=989.310    |
 | Etotal =780.022    grad(E)=62.499     E(BOND)=270.546    E(ANGL)=355.109    |
 | E(IMPR)=79.407     E(VDW )=21.088     E(CDIH)=22.620     E(NOE )=31.251     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1576.128        E(kin)=809.714       temperature=1009.831   |
 | Etotal =766.413    grad(E)=60.503     E(BOND)=211.587    E(ANGL)=384.634    |
 | E(IMPR)=103.847    E(VDW )=20.672     E(CDIH)=17.042     E(NOE )=28.630     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1573.253        E(kin)=797.602       temperature=994.725    |
 | Etotal =775.650    grad(E)=64.202     E(BOND)=247.873    E(ANGL)=366.851    |
 | E(IMPR)=73.000     E(VDW )=19.779     E(CDIH)=23.573     E(NOE )=44.574     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1597.811        E(kin)=774.608       temperature=966.048    |
 | Etotal =823.204    grad(E)=62.434     E(BOND)=265.470    E(ANGL)=408.402    |
 | E(IMPR)=79.506     E(VDW )=19.752     E(CDIH)=18.924     E(NOE )=31.149     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1604.807        E(kin)=775.636       temperature=967.331    |
 | Etotal =829.170    grad(E)=63.746     E(BOND)=276.063    E(ANGL)=370.943    |
 | E(IMPR)=72.439     E(VDW )=19.865     E(CDIH)=31.349     E(NOE )=58.511     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1599.390        E(kin)=806.558       temperature=1005.895   |
 | Etotal =792.832    grad(E)=62.113     E(BOND)=244.311    E(ANGL)=367.379    |
 | E(IMPR)=86.456     E(VDW )=19.767     E(CDIH)=33.998     E(NOE )=40.921     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1607.350        E(kin)=810.532       temperature=1010.851   |
 | Etotal =796.817    grad(E)=61.300     E(BOND)=251.887    E(ANGL)=371.865    |
 | E(IMPR)=76.557     E(VDW )=20.214     E(CDIH)=37.292     E(NOE )=39.003     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1619.887        E(kin)=793.447       temperature=989.543    |
 | Etotal =826.441    grad(E)=62.351     E(BOND)=256.373    E(ANGL)=387.388    |
 | E(IMPR)=91.992     E(VDW )=19.060     E(CDIH)=34.406     E(NOE )=37.223     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1627.501        E(kin)=806.433       temperature=1005.738   |
 | Etotal =821.068    grad(E)=64.590     E(BOND)=252.179    E(ANGL)=411.352    |
 | E(IMPR)=73.510     E(VDW )=18.780     E(CDIH)=31.234     E(NOE )=34.012     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1595.996        E(kin)=795.148       temperature=991.664    |
 | Etotal =800.849    grad(E)=63.777     E(BOND)=284.495    E(ANGL)=363.525    |
 | E(IMPR)=76.525     E(VDW )=19.324     E(CDIH)=23.559     E(NOE )=33.421     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1587.976        E(kin)=770.225       temperature=960.582    |
 | Etotal =817.751    grad(E)=65.412     E(BOND)=260.154    E(ANGL)=383.089    |
 | E(IMPR)=109.178    E(VDW )=19.038     E(CDIH)=24.470     E(NOE )=21.821     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1586.309        E(kin)=836.410       temperature=1043.124   |
 | Etotal =749.899    grad(E)=63.208     E(BOND)=242.249    E(ANGL)=356.194    |
 | E(IMPR)=79.712     E(VDW )=20.405     E(CDIH)=30.228     E(NOE )=21.113     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1555.935        E(kin)=803.359       temperature=1001.905   |
 | Etotal =752.576    grad(E)=62.798     E(BOND)=265.488    E(ANGL)=346.953    |
 | E(IMPR)=79.945     E(VDW )=20.682     E(CDIH)=25.087     E(NOE )=14.422     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1559.275        E(kin)=816.918       temperature=1018.815   |
 | Etotal =742.357    grad(E)=63.481     E(BOND)=277.578    E(ANGL)=335.906    |
 | E(IMPR)=69.259     E(VDW )=20.614     E(CDIH)=21.727     E(NOE )=17.273     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1574.799        E(kin)=823.822       temperature=1027.425   |
 | Etotal =750.977    grad(E)=63.041     E(BOND)=260.812    E(ANGL)=348.330    |
 | E(IMPR)=71.784     E(VDW )=20.923     E(CDIH)=20.555     E(NOE )=28.573     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1574.081        E(kin)=840.952       temperature=1048.789   |
 | Etotal =733.130    grad(E)=62.060     E(BOND)=242.944    E(ANGL)=353.440    |
 | E(IMPR)=64.686     E(VDW )=19.018     E(CDIH)=27.360     E(NOE )=25.682     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1586.612        E(kin)=792.294       temperature=988.105    |
 | Etotal =794.318    grad(E)=63.096     E(BOND)=228.844    E(ANGL)=413.490    |
 | E(IMPR)=93.208     E(VDW )=18.270     E(CDIH)=20.922     E(NOE )=19.585     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1605.165        E(kin)=808.497       temperature=1008.313   |
 | Etotal =796.668    grad(E)=64.674     E(BOND)=270.703    E(ANGL)=346.408    |
 | E(IMPR)=100.470    E(VDW )=17.682     E(CDIH)=25.155     E(NOE )=36.249     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1594.854        E(kin)=763.225       temperature=951.852    |
 | Etotal =831.629    grad(E)=63.881     E(BOND)=254.196    E(ANGL)=439.132    |
 | E(IMPR)=84.400     E(VDW )=17.372     E(CDIH)=23.739     E(NOE )=12.791     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1586.989        E(kin)=820.009       temperature=1022.670   |
 | Etotal =766.980    grad(E)=64.757     E(BOND)=257.234    E(ANGL)=334.191    |
 | E(IMPR)=83.497     E(VDW )=18.642     E(CDIH)=33.549     E(NOE )=39.867     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1587.007        E(kin)=784.823       temperature=978.788    |
 | Etotal =802.184    grad(E)=64.195     E(BOND)=265.853    E(ANGL)=382.253    |
 | E(IMPR)=85.027     E(VDW )=21.142     E(CDIH)=23.166     E(NOE )=24.743     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1607.012        E(kin)=762.463       temperature=950.901    |
 | Etotal =844.549    grad(E)=62.359     E(BOND)=243.382    E(ANGL)=405.201    |
 | E(IMPR)=99.591     E(VDW )=22.168     E(CDIH)=25.089     E(NOE )=49.118     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1596.752        E(kin)=797.842       temperature=995.024    |
 | Etotal =798.910    grad(E)=64.024     E(BOND)=267.267    E(ANGL)=363.366    |
 | E(IMPR)=79.277     E(VDW )=25.591     E(CDIH)=30.172     E(NOE )=33.238     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1621.067        E(kin)=813.308       temperature=1014.313   |
 | Etotal =807.759    grad(E)=64.228     E(BOND)=254.407    E(ANGL)=375.220    |
 | E(IMPR)=78.501     E(VDW )=27.365     E(CDIH)=33.156     E(NOE )=39.111     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1655.763        E(kin)=820.456       temperature=1023.228   |
 | Etotal =835.307    grad(E)=63.490     E(BOND)=242.289    E(ANGL)=431.669    |
 | E(IMPR)=77.008     E(VDW )=28.352     E(CDIH)=25.381     E(NOE )=30.609     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1637.100        E(kin)=796.004       temperature=992.732    |
 | Etotal =841.096    grad(E)=63.221     E(BOND)=281.336    E(ANGL)=392.926    |
 | E(IMPR)=83.894     E(VDW )=32.215     E(CDIH)=25.063     E(NOE )=25.662     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1626.589        E(kin)=802.121       temperature=1000.361   |
 | Etotal =824.468    grad(E)=64.738     E(BOND)=256.262    E(ANGL)=414.927    |
 | E(IMPR)=76.423     E(VDW )=30.342     E(CDIH)=27.098     E(NOE )=19.416     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1618.570        E(kin)=799.161       temperature=996.669    |
 | Etotal =819.409    grad(E)=66.506     E(BOND)=284.705    E(ANGL)=382.064    |
 | E(IMPR)=82.740     E(VDW )=30.036     E(CDIH)=22.196     E(NOE )=17.668     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1606.770        E(kin)=817.445       temperature=1019.472   |
 | Etotal =789.325    grad(E)=63.191     E(BOND)=265.541    E(ANGL)=349.981    |
 | E(IMPR)=86.883     E(VDW )=25.942     E(CDIH)=14.241     E(NOE )=46.737     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1612.544        E(kin)=773.031       temperature=964.081    |
 | Etotal =839.513    grad(E)=67.665     E(BOND)=266.471    E(ANGL)=389.012    |
 | E(IMPR)=100.470    E(VDW )=23.804     E(CDIH)=15.245     E(NOE )=44.511     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1579.459        E(kin)=807.000       temperature=1006.446   |
 | Etotal =772.459    grad(E)=64.212     E(BOND)=225.561    E(ANGL)=389.234    |
 | E(IMPR)=88.968     E(VDW )=21.073     E(CDIH)=20.383     E(NOE )=27.239     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1587.383        E(kin)=763.211       temperature=951.834    |
 | Etotal =824.172    grad(E)=66.267     E(BOND)=278.489    E(ANGL)=376.583    |
 | E(IMPR)=102.362    E(VDW )=19.176     E(CDIH)=19.821     E(NOE )=27.740     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1574.432        E(kin)=792.342       temperature=988.165    |
 | Etotal =782.090    grad(E)=64.586     E(BOND)=257.522    E(ANGL)=388.660    |
 | E(IMPR)=76.122     E(VDW )=18.773     E(CDIH)=21.144     E(NOE )=19.870     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1584.773        E(kin)=800.521       temperature=998.365    |
 | Etotal =784.253    grad(E)=64.559     E(BOND)=264.528    E(ANGL)=346.465    |
 | E(IMPR)=107.464    E(VDW )=20.324     E(CDIH)=21.160     E(NOE )=24.313     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1555.324        E(kin)=839.695       temperature=1047.221   |
 | Etotal =715.629    grad(E)=61.093     E(BOND)=238.244    E(ANGL)=331.658    |
 | E(IMPR)=87.268     E(VDW )=21.381     E(CDIH)=19.357     E(NOE )=17.721     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1584.500        E(kin)=773.687       temperature=964.899    |
 | Etotal =810.813    grad(E)=65.514     E(BOND)=273.683    E(ANGL)=372.108    |
 | E(IMPR)=89.999     E(VDW )=23.104     E(CDIH)=27.085     E(NOE )=24.834     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1588.429        E(kin)=802.481       temperature=1000.810   |
 | Etotal =785.948    grad(E)=62.731     E(BOND)=235.334    E(ANGL)=403.249    |
 | E(IMPR)=83.759     E(VDW )=22.572     E(CDIH)=24.007     E(NOE )=17.027     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1596.956        E(kin)=804.048       temperature=1002.764   |
 | Etotal =792.908    grad(E)=63.994     E(BOND)=265.596    E(ANGL)=368.249    |
 | E(IMPR)=84.941     E(VDW )=23.210     E(CDIH)=20.778     E(NOE )=30.135     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1608.343        E(kin)=774.085       temperature=965.396    |
 | Etotal =834.258    grad(E)=69.467     E(BOND)=271.163    E(ANGL)=389.492    |
 | E(IMPR)=111.974    E(VDW )=25.982     E(CDIH)=16.537     E(NOE )=19.110     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1576.538        E(kin)=804.011       temperature=1002.717   |
 | Etotal =772.528    grad(E)=67.445     E(BOND)=275.189    E(ANGL)=371.319    |
 | E(IMPR)=76.503     E(VDW )=24.218     E(CDIH)=17.939     E(NOE )=7.361      |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1578.411        E(kin)=818.247       temperature=1020.472   |
 | Etotal =760.164    grad(E)=65.615     E(BOND)=282.008    E(ANGL)=347.444    |
 | E(IMPR)=81.438     E(VDW )=22.151     E(CDIH)=14.584     E(NOE )=12.538     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1538.919        E(kin)=845.816       temperature=1054.855   |
 | Etotal =693.103    grad(E)=62.617     E(BOND)=236.770    E(ANGL)=336.667    |
 | E(IMPR)=71.255     E(VDW )=21.214     E(CDIH)=16.588     E(NOE )=10.608     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1549.349        E(kin)=779.822       temperature=972.551    |
 | Etotal =769.527    grad(E)=65.697     E(BOND)=263.821    E(ANGL)=390.325    |
 | E(IMPR)=55.333     E(VDW )=22.710     E(CDIH)=22.902     E(NOE )=14.436     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1573.941        E(kin)=807.136       temperature=1006.615   |
 | Etotal =766.806    grad(E)=66.497     E(BOND)=281.483    E(ANGL)=352.452    |
 | E(IMPR)=67.633     E(VDW )=25.227     E(CDIH)=26.100     E(NOE )=13.911     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1575.809        E(kin)=786.902       temperature=981.381    |
 | Etotal =788.907    grad(E)=67.040     E(BOND)=262.007    E(ANGL)=389.039    |
 | E(IMPR)=66.145     E(VDW )=26.123     E(CDIH)=28.884     E(NOE )=16.709     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1588.594        E(kin)=801.534       temperature=999.628    |
 | Etotal =787.061    grad(E)=66.391     E(BOND)=283.383    E(ANGL)=346.193    |
 | E(IMPR)=89.979     E(VDW )=28.861     E(CDIH)=21.928     E(NOE )=16.716     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1575.589        E(kin)=802.670       temperature=1001.045   |
 | Etotal =772.919    grad(E)=64.837     E(BOND)=240.583    E(ANGL)=383.840    |
 | E(IMPR)=84.118     E(VDW )=30.010     E(CDIH)=17.804     E(NOE )=16.565     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1577.318        E(kin)=821.375       temperature=1024.373   |
 | Etotal =755.943    grad(E)=62.592     E(BOND)=253.895    E(ANGL)=360.805    |
 | E(IMPR)=60.228     E(VDW )=32.153     E(CDIH)=27.616     E(NOE )=21.245     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1619.645        E(kin)=802.666       temperature=1001.040   |
 | Etotal =816.979    grad(E)=66.891     E(BOND)=296.337    E(ANGL)=360.169    |
 | E(IMPR)=69.433     E(VDW )=33.538     E(CDIH)=33.885     E(NOE )=23.617     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1593.146        E(kin)=818.800       temperature=1021.162   |
 | Etotal =774.346    grad(E)=63.535     E(BOND)=247.579    E(ANGL)=374.495    |
 | E(IMPR)=82.206     E(VDW )=31.930     E(CDIH)=27.147     E(NOE )=10.989     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1585.830        E(kin)=817.632       temperature=1019.705   |
 | Etotal =768.199    grad(E)=63.342     E(BOND)=264.874    E(ANGL)=366.684    |
 | E(IMPR)=77.382     E(VDW )=29.370     E(CDIH)=21.641     E(NOE )=8.247      |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1566.396        E(kin)=808.496       temperature=1008.311   |
 | Etotal =757.900    grad(E)=65.368     E(BOND)=242.541    E(ANGL)=397.251    |
 | E(IMPR)=62.425     E(VDW )=29.182     E(CDIH)=17.023     E(NOE )=9.478      |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1589.470        E(kin)=785.061       temperature=979.084    |
 | Etotal =804.410    grad(E)=64.761     E(BOND)=274.292    E(ANGL)=375.944    |
 | E(IMPR)=90.861     E(VDW )=30.822     E(CDIH)=18.299     E(NOE )=14.192     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1607.375        E(kin)=765.928       temperature=955.223    |
 | Etotal =841.447    grad(E)=68.747     E(BOND)=291.487    E(ANGL)=396.327    |
 | E(IMPR)=87.044     E(VDW )=29.790     E(CDIH)=26.669     E(NOE )=10.130     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1613.493        E(kin)=870.353       temperature=1085.456   |
 | Etotal =743.140    grad(E)=63.529     E(BOND)=285.287    E(ANGL)=312.699    |
 | E(IMPR)=73.079     E(VDW )=27.043     E(CDIH)=20.622     E(NOE )=24.412     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1607.894        E(kin)=805.961       temperature=1005.150   |
 | Etotal =801.933    grad(E)=65.282     E(BOND)=281.798    E(ANGL)=369.729    |
 | E(IMPR)=80.700     E(VDW )=24.312     E(CDIH)=27.071     E(NOE )=18.324     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1620.459        E(kin)=799.549       temperature=997.154    |
 | Etotal =820.909    grad(E)=64.904     E(BOND)=293.315    E(ANGL)=354.765    |
 | E(IMPR)=86.275     E(VDW )=21.826     E(CDIH)=37.090     E(NOE )=27.638     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1603.457        E(kin)=814.845       temperature=1016.230   |
 | Etotal =788.612    grad(E)=66.286     E(BOND)=271.997    E(ANGL)=356.335    |
 | E(IMPR)=93.998     E(VDW )=19.181     E(CDIH)=22.586     E(NOE )=24.515     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1594.658        E(kin)=826.794       temperature=1031.132   |
 | Etotal =767.863    grad(E)=65.612     E(BOND)=257.585    E(ANGL)=375.455    |
 | E(IMPR)=77.679     E(VDW )=18.948     E(CDIH)=19.567     E(NOE )=18.630     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1592.046        E(kin)=817.479       temperature=1019.515   |
 | Etotal =774.567    grad(E)=65.601     E(BOND)=257.819    E(ANGL)=386.833    |
 | E(IMPR)=57.094     E(VDW )=19.450     E(CDIH)=32.972     E(NOE )=20.397     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1579.663        E(kin)=782.203       temperature=975.520    |
 | Etotal =797.460    grad(E)=66.605     E(BOND)=274.324    E(ANGL)=361.451    |
 | E(IMPR)=88.723     E(VDW )=19.225     E(CDIH)=34.394     E(NOE )=19.344     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1588.974        E(kin)=807.738       temperature=1007.366   |
 | Etotal =781.236    grad(E)=63.756     E(BOND)=264.207    E(ANGL)=347.754    |
 | E(IMPR)=99.500     E(VDW )=17.648     E(CDIH)=27.856     E(NOE )=24.271     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1579.319        E(kin)=767.002       temperature=956.563    |
 | Etotal =812.317    grad(E)=66.262     E(BOND)=278.325    E(ANGL)=383.765    |
 | E(IMPR)=87.084     E(VDW )=16.455     E(CDIH)=22.300     E(NOE )=24.388     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1555.877        E(kin)=807.223       temperature=1006.724   |
 | Etotal =748.654    grad(E)=63.679     E(BOND)=261.037    E(ANGL)=324.017    |
 | E(IMPR)=103.350    E(VDW )=16.693     E(CDIH)=26.527     E(NOE )=17.030     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1574.943        E(kin)=778.413       temperature=970.794    |
 | Etotal =796.529    grad(E)=68.044     E(BOND)=286.675    E(ANGL)=356.656    |
 | E(IMPR)=91.310     E(VDW )=17.731     E(CDIH)=23.580     E(NOE )=20.577     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1570.154        E(kin)=811.298       temperature=1011.806   |
 | Etotal =758.857    grad(E)=63.908     E(BOND)=256.561    E(ANGL)=371.287    |
 | E(IMPR)=75.012     E(VDW )=16.637     E(CDIH)=17.678     E(NOE )=21.682     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1603.154        E(kin)=799.135       temperature=996.637    |
 | Etotal =804.019    grad(E)=64.644     E(BOND)=259.630    E(ANGL)=404.197    |
 | E(IMPR)=75.374     E(VDW )=19.337     E(CDIH)=25.431     E(NOE )=20.051     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1601.782        E(kin)=806.364       temperature=1005.653   |
 | Etotal =795.418    grad(E)=65.625     E(BOND)=268.929    E(ANGL)=357.615    |
 | E(IMPR)=85.871     E(VDW )=23.443     E(CDIH)=33.639     E(NOE )=25.920     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1632.235        E(kin)=815.177       temperature=1016.643   |
 | Etotal =817.058    grad(E)=67.184     E(BOND)=286.443    E(ANGL)=358.264    |
 | E(IMPR)=92.933     E(VDW )=25.238     E(CDIH)=31.857     E(NOE )=22.323     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1591.408        E(kin)=793.963       temperature=990.187    |
 | Etotal =797.446    grad(E)=65.765     E(BOND)=265.923    E(ANGL)=379.028    |
 | E(IMPR)=92.987     E(VDW )=26.122     E(CDIH)=17.306     E(NOE )=16.080     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1583.002        E(kin)=784.324       temperature=978.166    |
 | Etotal =798.678    grad(E)=61.960     E(BOND)=237.108    E(ANGL)=403.834    |
 | E(IMPR)=82.698     E(VDW )=27.001     E(CDIH)=27.551     E(NOE )=20.486     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1628.703        E(kin)=789.053       temperature=984.064    |
 | Etotal =839.650    grad(E)=66.357     E(BOND)=259.929    E(ANGL)=416.975    |
 | E(IMPR)=88.994     E(VDW )=26.184     E(CDIH)=22.621     E(NOE )=24.947     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1584.741        E(kin)=815.282       temperature=1016.775   |
 | Etotal =769.458    grad(E)=64.368     E(BOND)=263.281    E(ANGL)=351.553    |
 | E(IMPR)=85.724     E(VDW )=25.933     E(CDIH)=14.589     E(NOE )=28.379     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1595.980        E(kin)=800.075       temperature=997.809    |
 | Etotal =795.905    grad(E)=67.158     E(BOND)=262.413    E(ANGL)=381.133    |
 | E(IMPR)=89.531     E(VDW )=25.656     E(CDIH)=21.779     E(NOE )=15.394     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1583.264        E(kin)=815.609       temperature=1017.183   |
 | Etotal =767.654    grad(E)=65.037     E(BOND)=268.501    E(ANGL)=330.054    |
 | E(IMPR)=87.812     E(VDW )=26.190     E(CDIH)=26.806     E(NOE )=28.291     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1635.231        E(kin)=798.337       temperature=995.641    |
 | Etotal =836.894    grad(E)=63.666     E(BOND)=254.505    E(ANGL)=377.466    |
 | E(IMPR)=130.501    E(VDW )=25.656     E(CDIH)=22.939     E(NOE )=25.827     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1593.457        E(kin)=828.412       temperature=1033.150   |
 | Etotal =765.045    grad(E)=64.244     E(BOND)=249.153    E(ANGL)=359.060    |
 | E(IMPR)=96.037     E(VDW )=21.369     E(CDIH)=25.332     E(NOE )=14.094     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1603.258        E(kin)=826.206       temperature=1030.399   |
 | Etotal =777.052    grad(E)=64.954     E(BOND)=252.688    E(ANGL)=377.931    |
 | E(IMPR)=73.131     E(VDW )=20.321     E(CDIH)=32.287     E(NOE )=20.693     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1624.046        E(kin)=828.946       temperature=1033.816   |
 | Etotal =795.100    grad(E)=65.002     E(BOND)=289.754    E(ANGL)=364.602    |
 | E(IMPR)=78.541     E(VDW )=18.954     E(CDIH)=26.725     E(NOE )=16.525     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1609.781        E(kin)=816.118       temperature=1017.817   |
 | Etotal =793.663    grad(E)=65.931     E(BOND)=277.723    E(ANGL)=363.956    |
 | E(IMPR)=92.014     E(VDW )=18.512     E(CDIH)=18.517     E(NOE )=22.940     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1620.141        E(kin)=831.770       temperature=1037.337   |
 | Etotal =788.372    grad(E)=67.130     E(BOND)=280.716    E(ANGL)=356.959    |
 | E(IMPR)=88.383     E(VDW )=17.147     E(CDIH)=18.501     E(NOE )=26.666     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1606.881        E(kin)=761.158       temperature=949.274    |
 | Etotal =845.723    grad(E)=67.510     E(BOND)=305.590    E(ANGL)=387.425    |
 | E(IMPR)=90.859     E(VDW )=16.350     E(CDIH)=19.513     E(NOE )=25.986     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1651.711        E(kin)=818.360       temperature=1020.613   |
 | Etotal =833.351    grad(E)=66.486     E(BOND)=280.150    E(ANGL)=404.831    |
 | E(IMPR)=85.142     E(VDW )=18.358     E(CDIH)=24.612     E(NOE )=20.258     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1634.047        E(kin)=818.077       temperature=1020.261   |
 | Etotal =815.970    grad(E)=66.853     E(BOND)=293.772    E(ANGL)=374.997    |
 | E(IMPR)=86.269     E(VDW )=17.488     E(CDIH)=24.189     E(NOE )=19.256     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1606.545        E(kin)=835.104       temperature=1041.495   |
 | Etotal =771.442    grad(E)=65.355     E(BOND)=278.225    E(ANGL)=360.457    |
 | E(IMPR)=75.259     E(VDW )=16.787     E(CDIH)=21.935     E(NOE )=18.779     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1609.662        E(kin)=837.322       temperature=1044.261   |
 | Etotal =772.340    grad(E)=67.842     E(BOND)=287.444    E(ANGL)=359.858    |
 | E(IMPR)=73.051     E(VDW )=17.616     E(CDIH)=20.215     E(NOE )=14.156     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1593.958        E(kin)=768.540       temperature=958.481    |
 | Etotal =825.417    grad(E)=70.610     E(BOND)=284.048    E(ANGL)=424.308    |
 | E(IMPR)=70.301     E(VDW )=16.768     E(CDIH)=19.225     E(NOE )=10.767     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1589.076        E(kin)=806.489       temperature=1005.808   |
 | Etotal =782.587    grad(E)=63.871     E(BOND)=257.112    E(ANGL)=396.298    |
 | E(IMPR)=84.846     E(VDW )=16.397     E(CDIH)=17.362     E(NOE )=10.572     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1597.475        E(kin)=845.789       temperature=1054.821   |
 | Etotal =751.687    grad(E)=65.209     E(BOND)=262.076    E(ANGL)=341.711    |
 | E(IMPR)=91.444     E(VDW )=16.890     E(CDIH)=18.291     E(NOE )=21.275     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1588.858        E(kin)=797.741       temperature=994.899    |
 | Etotal =791.116    grad(E)=66.968     E(BOND)=267.720    E(ANGL)=382.758    |
 | E(IMPR)=83.676     E(VDW )=16.222     E(CDIH)=21.885     E(NOE )=18.855     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1594.170        E(kin)=754.555       temperature=941.040    |
 | Etotal =839.615    grad(E)=69.350     E(BOND)=312.726    E(ANGL)=384.003    |
 | E(IMPR)=88.435     E(VDW )=14.446     E(CDIH)=22.187     E(NOE )=17.817     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1598.311        E(kin)=802.777       temperature=1001.179   |
 | Etotal =795.535    grad(E)=68.160     E(BOND)=299.027    E(ANGL)=367.796    |
 | E(IMPR)=68.370     E(VDW )=14.988     E(CDIH)=27.043     E(NOE )=18.310     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1602.023        E(kin)=775.449       temperature=967.097    |
 | Etotal =826.574    grad(E)=66.130     E(BOND)=289.065    E(ANGL)=408.269    |
 | E(IMPR)=74.971     E(VDW )=15.992     E(CDIH)=22.736     E(NOE )=15.541     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1616.546        E(kin)=791.882       temperature=987.592    |
 | Etotal =824.664    grad(E)=68.570     E(BOND)=311.852    E(ANGL)=380.228    |
 | E(IMPR)=81.289     E(VDW )=14.219     E(CDIH)=23.870     E(NOE )=13.206     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1606.986        E(kin)=813.274       temperature=1014.270   |
 | Etotal =793.712    grad(E)=65.660     E(BOND)=263.793    E(ANGL)=378.160    |
 | E(IMPR)=82.832     E(VDW )=12.471     E(CDIH)=20.688     E(NOE )=35.768     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1604.449        E(kin)=773.040       temperature=964.093    |
 | Etotal =831.409    grad(E)=67.380     E(BOND)=285.275    E(ANGL)=413.932    |
 | E(IMPR)=74.442     E(VDW )=12.514     E(CDIH)=20.940     E(NOE )=24.304     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1600.281        E(kin)=784.437       temperature=978.306    |
 | Etotal =815.844    grad(E)=70.047     E(BOND)=282.151    E(ANGL)=394.645    |
 | E(IMPR)=68.035     E(VDW )=14.904     E(CDIH)=34.065     E(NOE )=22.044     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1607.517        E(kin)=792.596       temperature=988.482    |
 | Etotal =814.922    grad(E)=69.825     E(BOND)=325.326    E(ANGL)=337.197    |
 | E(IMPR)=78.434     E(VDW )=18.050     E(CDIH)=37.760     E(NOE )=18.154     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1608.618        E(kin)=771.841       temperature=962.598    |
 | Etotal =836.777    grad(E)=68.342     E(BOND)=279.844    E(ANGL)=390.900    |
 | E(IMPR)=82.488     E(VDW )=20.695     E(CDIH)=39.838     E(NOE )=23.011     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1599.823        E(kin)=822.762       temperature=1026.103   |
 | Etotal =777.061    grad(E)=68.778     E(BOND)=277.724    E(ANGL)=366.294    |
 | E(IMPR)=74.207     E(VDW )=21.099     E(CDIH)=31.214     E(NOE )=6.522      |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1603.580        E(kin)=812.525       temperature=1013.336   |
 | Etotal =791.055    grad(E)=65.734     E(BOND)=296.198    E(ANGL)=347.501    |
 | E(IMPR)=84.411     E(VDW )=21.503     E(CDIH)=22.803     E(NOE )=18.639     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1595.037        E(kin)=771.994       temperature=962.788    |
 | Etotal =823.043    grad(E)=67.695     E(BOND)=241.669    E(ANGL)=434.526    |
 | E(IMPR)=79.277     E(VDW )=21.242     E(CDIH)=24.868     E(NOE )=21.460     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1595.342        E(kin)=740.797       temperature=923.881    |
 | Etotal =854.545    grad(E)=70.051     E(BOND)=323.391    E(ANGL)=406.884    |
 | E(IMPR)=68.582     E(VDW )=20.081     E(CDIH)=20.830     E(NOE )=14.777     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1619.217        E(kin)=809.376       temperature=1009.409   |
 | Etotal =809.841    grad(E)=65.760     E(BOND)=277.051    E(ANGL)=368.750    |
 | E(IMPR)=88.536     E(VDW )=20.673     E(CDIH)=26.418     E(NOE )=28.413     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1608.131        E(kin)=816.565       temperature=1018.375   |
 | Etotal =791.567    grad(E)=67.096     E(BOND)=268.738    E(ANGL)=377.815    |
 | E(IMPR)=81.217     E(VDW )=20.876     E(CDIH)=19.930     E(NOE )=22.990     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1614.303        E(kin)=822.557       temperature=1025.847   |
 | Etotal =791.746    grad(E)=68.896     E(BOND)=289.597    E(ANGL)=368.597    |
 | E(IMPR)=83.836     E(VDW )=18.483     E(CDIH)=14.769     E(NOE )=16.464     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1580.077        E(kin)=784.027       temperature=977.795    |
 | Etotal =796.050    grad(E)=66.978     E(BOND)=263.226    E(ANGL)=381.540    |
 | E(IMPR)=101.616    E(VDW )=18.127     E(CDIH)=16.798     E(NOE )=14.743     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1586.103        E(kin)=813.974       temperature=1015.144   |
 | Etotal =772.128    grad(E)=67.912     E(BOND)=280.131    E(ANGL)=350.384    |
 | E(IMPR)=84.576     E(VDW )=18.084     E(CDIH)=19.213     E(NOE )=19.741     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1596.587        E(kin)=816.104       temperature=1017.800   |
 | Etotal =780.483    grad(E)=67.741     E(BOND)=278.329    E(ANGL)=383.803    |
 | E(IMPR)=62.640     E(VDW )=18.936     E(CDIH)=23.527     E(NOE )=13.247     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1625.427        E(kin)=812.059       temperature=1012.755   |
 | Etotal =813.368    grad(E)=69.241     E(BOND)=285.132    E(ANGL)=384.984    |
 | E(IMPR)=77.475     E(VDW )=21.126     E(CDIH)=22.671     E(NOE )=21.980     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1648.469        E(kin)=797.860       temperature=995.047    |
 | Etotal =850.609    grad(E)=71.440     E(BOND)=305.059    E(ANGL)=412.352    |
 | E(IMPR)=72.750     E(VDW )=21.851     E(CDIH)=24.880     E(NOE )=13.717     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1662.313        E(kin)=831.547       temperature=1037.059   |
 | Etotal =830.766    grad(E)=68.331     E(BOND)=270.943    E(ANGL)=395.729    |
 | E(IMPR)=102.057    E(VDW )=22.088     E(CDIH)=23.501     E(NOE )=16.449     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1604.720        E(kin)=838.931       temperature=1046.269   |
 | Etotal =765.789    grad(E)=64.550     E(BOND)=272.342    E(ANGL)=367.922    |
 | E(IMPR)=75.024     E(VDW )=21.908     E(CDIH)=15.096     E(NOE )=13.497     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1589.929        E(kin)=766.223       temperature=955.590    |
 | Etotal =823.707    grad(E)=68.438     E(BOND)=291.809    E(ANGL)=381.897    |
 | E(IMPR)=94.752     E(VDW )=23.666     E(CDIH)=14.999     E(NOE )=16.585     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1595.366        E(kin)=804.983       temperature=1003.930   |
 | Etotal =790.383    grad(E)=67.078     E(BOND)=287.393    E(ANGL)=347.775    |
 | E(IMPR)=101.388    E(VDW )=24.693     E(CDIH)=15.914     E(NOE )=13.220     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1607.428        E(kin)=802.914       temperature=1001.350   |
 | Etotal =804.514    grad(E)=65.328     E(BOND)=284.545    E(ANGL)=360.712    |
 | E(IMPR)=94.130     E(VDW )=26.774     E(CDIH)=23.574     E(NOE )=14.778     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1616.298        E(kin)=780.302       temperature=973.150    |
 | Etotal =835.996    grad(E)=69.618     E(BOND)=293.408    E(ANGL)=394.935    |
 | E(IMPR)=78.649     E(VDW )=27.529     E(CDIH)=32.447     E(NOE )=9.028      |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1616.892        E(kin)=778.541       temperature=970.953    |
 | Etotal =838.351    grad(E)=66.288     E(BOND)=294.156    E(ANGL)=401.118    |
 | E(IMPR)=72.528     E(VDW )=25.592     E(CDIH)=31.555     E(NOE )=13.403     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1611.199        E(kin)=809.097       temperature=1009.061   |
 | Etotal =802.102    grad(E)=67.707     E(BOND)=239.486    E(ANGL)=392.489    |
 | E(IMPR)=103.886    E(VDW )=25.964     E(CDIH)=24.138     E(NOE )=16.140     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1617.369        E(kin)=777.274       temperature=969.373    |
 | Etotal =840.095    grad(E)=70.138     E(BOND)=291.730    E(ANGL)=390.982    |
 | E(IMPR)=87.897     E(VDW )=23.846     E(CDIH)=25.739     E(NOE )=19.901     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1591.343        E(kin)=795.882       temperature=992.580    |
 | Etotal =795.461    grad(E)=66.529     E(BOND)=278.084    E(ANGL)=366.351    |
 | E(IMPR)=88.764     E(VDW )=23.972     E(CDIH)=24.635     E(NOE )=13.656     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1599.292        E(kin)=777.698       temperature=969.901    |
 | Etotal =821.594    grad(E)=69.213     E(BOND)=278.557    E(ANGL)=412.539    |
 | E(IMPR)=62.238     E(VDW )=23.407     E(CDIH)=35.302     E(NOE )=9.552      |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1597.631        E(kin)=779.249       temperature=971.836    |
 | Etotal =818.382    grad(E)=69.601     E(BOND)=274.516    E(ANGL)=395.972    |
 | E(IMPR)=81.670     E(VDW )=21.917     E(CDIH)=29.908     E(NOE )=14.399     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1585.653        E(kin)=819.286       temperature=1021.768   |
 | Etotal =766.367    grad(E)=65.886     E(BOND)=256.814    E(ANGL)=349.874    |
 | E(IMPR)=106.888    E(VDW )=20.847     E(CDIH)=23.697     E(NOE )=8.248      |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1618.273        E(kin)=769.987       temperature=960.286    |
 | Etotal =848.286    grad(E)=70.876     E(BOND)=282.559    E(ANGL)=385.087    |
 | E(IMPR)=106.201    E(VDW )=20.109     E(CDIH)=38.407     E(NOE )=15.922     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1611.619        E(kin)=816.589       temperature=1018.404   |
 | Etotal =795.031    grad(E)=66.264     E(BOND)=270.528    E(ANGL)=369.217    |
 | E(IMPR)=83.138     E(VDW )=18.959     E(CDIH)=30.952     E(NOE )=22.235     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1625.913        E(kin)=821.962       temperature=1025.106   |
 | Etotal =803.950    grad(E)=68.495     E(BOND)=285.163    E(ANGL)=364.803    |
 | E(IMPR)=71.409     E(VDW )=20.262     E(CDIH)=33.014     E(NOE )=29.299     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1628.011        E(kin)=800.325       temperature=998.121    |
 | Etotal =827.686    grad(E)=70.341     E(BOND)=274.560    E(ANGL)=404.871    |
 | E(IMPR)=86.914     E(VDW )=22.531     E(CDIH)=24.050     E(NOE )=14.759     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1574.747        E(kin)=811.716       temperature=1012.327   |
 | Etotal =763.032    grad(E)=65.551     E(BOND)=279.110    E(ANGL)=358.364    |
 | E(IMPR)=73.139     E(VDW )=23.421     E(CDIH)=18.155     E(NOE )=10.843     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1602.617        E(kin)=834.993       temperature=1041.357   |
 | Etotal =767.624    grad(E)=65.263     E(BOND)=242.295    E(ANGL)=363.501    |
 | E(IMPR)=89.157     E(VDW )=25.084     E(CDIH)=27.137     E(NOE )=20.451     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1624.964        E(kin)=804.908       temperature=1003.836   |
 | Etotal =820.057    grad(E)=69.997     E(BOND)=284.568    E(ANGL)=395.915    |
 | E(IMPR)=77.651     E(VDW )=25.943     E(CDIH)=28.802     E(NOE )=7.177      |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1600.187        E(kin)=801.397       temperature=999.458    |
 | Etotal =798.790    grad(E)=67.132     E(BOND)=262.598    E(ANGL)=385.561    |
 | E(IMPR)=80.239     E(VDW )=24.397     E(CDIH)=32.140     E(NOE )=13.856     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1629.885        E(kin)=782.976       temperature=976.484    |
 | Etotal =846.910    grad(E)=66.312     E(BOND)=276.987    E(ANGL)=419.682    |
 | E(IMPR)=69.409     E(VDW )=23.241     E(CDIH)=29.261     E(NOE )=28.329     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1622.796        E(kin)=824.358       temperature=1028.094   |
 | Etotal =798.438    grad(E)=68.663     E(BOND)=276.176    E(ANGL)=383.679    |
 | E(IMPR)=71.971     E(VDW )=22.475     E(CDIH)=26.267     E(NOE )=17.870     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1623.908        E(kin)=823.152       temperature=1026.589   |
 | Etotal =800.756    grad(E)=66.642     E(BOND)=277.189    E(ANGL)=380.399    |
 | E(IMPR)=85.666     E(VDW )=21.776     E(CDIH)=24.642     E(NOE )=11.084     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1629.682        E(kin)=808.211       temperature=1007.956   |
 | Etotal =821.471    grad(E)=69.311     E(BOND)=294.506    E(ANGL)=370.357    |
 | E(IMPR)=88.796     E(VDW )=22.829     E(CDIH)=26.176     E(NOE )=18.809     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1649.778        E(kin)=795.571       temperature=992.192    |
 | Etotal =854.207    grad(E)=71.919     E(BOND)=304.649    E(ANGL)=406.155    |
 | E(IMPR)=67.118     E(VDW )=22.104     E(CDIH)=35.586     E(NOE )=18.595     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1623.949        E(kin)=822.821       temperature=1026.176   |
 | Etotal =801.129    grad(E)=67.679     E(BOND)=256.844    E(ANGL)=388.184    |
 | E(IMPR)=82.711     E(VDW )=21.106     E(CDIH)=31.334     E(NOE )=20.949     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1632.985        E(kin)=756.127       temperature=943.000    |
 | Etotal =876.857    grad(E)=72.943     E(BOND)=302.316    E(ANGL)=410.044    |
 | E(IMPR)=99.746     E(VDW )=18.144     E(CDIH)=34.486     E(NOE )=12.122     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1617.282        E(kin)=785.716       temperature=979.901    |
 | Etotal =831.567    grad(E)=69.634     E(BOND)=277.226    E(ANGL)=380.463    |
 | E(IMPR)=99.281     E(VDW )=18.381     E(CDIH)=42.307     E(NOE )=13.909     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1652.996        E(kin)=785.062       temperature=979.085    |
 | Etotal =867.935    grad(E)=73.872     E(BOND)=323.150    E(ANGL)=399.759    |
 | E(IMPR)=74.625     E(VDW )=18.283     E(CDIH)=37.219     E(NOE )=14.901     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1623.099        E(kin)=823.237       temperature=1026.696   |
 | Etotal =799.862    grad(E)=67.507     E(BOND)=249.188    E(ANGL)=409.269    |
 | E(IMPR)=68.325     E(VDW )=19.359     E(CDIH)=32.293     E(NOE )=21.429     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1634.891        E(kin)=830.852       temperature=1036.193   |
 | Etotal =804.039    grad(E)=68.578     E(BOND)=285.061    E(ANGL)=381.351    |
 | E(IMPR)=70.205     E(VDW )=19.259     E(CDIH)=26.716     E(NOE )=21.446     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1595.092        E(kin)=820.914       temperature=1023.799   |
 | Etotal =774.178    grad(E)=67.372     E(BOND)=305.908    E(ANGL)=343.315    |
 | E(IMPR)=73.274     E(VDW )=18.411     E(CDIH)=24.491     E(NOE )=8.779      |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1598.578        E(kin)=775.086       temperature=966.644    |
 | Etotal =823.492    grad(E)=67.817     E(BOND)=285.274    E(ANGL)=401.441    |
 | E(IMPR)=84.051     E(VDW )=17.492     E(CDIH)=20.045     E(NOE )=15.190     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1602.878        E(kin)=779.683       temperature=972.378    |
 | Etotal =823.195    grad(E)=67.575     E(BOND)=269.606    E(ANGL)=422.752    |
 | E(IMPR)=71.026     E(VDW )=16.396     E(CDIH)=26.411     E(NOE )=17.004     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1614.374        E(kin)=793.090       temperature=989.098    |
 | Etotal =821.284    grad(E)=69.267     E(BOND)=299.334    E(ANGL)=399.610    |
 | E(IMPR)=66.526     E(VDW )=16.522     E(CDIH)=19.348     E(NOE )=19.945     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1588.608        E(kin)=779.039       temperature=971.575    |
 | Etotal =809.568    grad(E)=68.760     E(BOND)=310.990    E(ANGL)=356.730    |
 | E(IMPR)=79.356     E(VDW )=15.202     E(CDIH)=25.377     E(NOE )=21.913     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1599.366        E(kin)=787.830       temperature=982.538    |
 | Etotal =811.536    grad(E)=69.367     E(BOND)=294.191    E(ANGL)=397.865    |
 | E(IMPR)=64.704     E(VDW )=15.234     E(CDIH)=19.655     E(NOE )=19.887     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1572.237        E(kin)=813.925       temperature=1015.082   |
 | Etotal =758.312    grad(E)=68.138     E(BOND)=301.705    E(ANGL)=337.714    |
 | E(IMPR)=69.319     E(VDW )=16.389     E(CDIH)=13.826     E(NOE )=19.361     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1592.848        E(kin)=809.063       temperature=1009.019   |
 | Etotal =783.784    grad(E)=65.812     E(BOND)=242.971    E(ANGL)=399.636    |
 | E(IMPR)=79.647     E(VDW )=15.216     E(CDIH)=16.645     E(NOE )=29.669     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1625.987        E(kin)=813.967       temperature=1015.134   |
 | Etotal =812.020    grad(E)=69.512     E(BOND)=299.110    E(ANGL)=381.452    |
 | E(IMPR)=72.298     E(VDW )=15.594     E(CDIH)=23.106     E(NOE )=20.460     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1615.790        E(kin)=839.535       temperature=1047.022   |
 | Etotal =776.255    grad(E)=67.420     E(BOND)=301.768    E(ANGL)=343.897    |
 | E(IMPR)=67.971     E(VDW )=16.673     E(CDIH)=16.782     E(NOE )=29.164     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1603.755        E(kin)=768.232       temperature=958.097    |
 | Etotal =835.523    grad(E)=68.985     E(BOND)=292.485    E(ANGL)=404.065    |
 | E(IMPR)=81.900     E(VDW )=18.038     E(CDIH)=17.113     E(NOE )=21.923     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1633.120        E(kin)=805.493       temperature=1004.567   |
 | Etotal =827.627    grad(E)=68.451     E(BOND)=262.271    E(ANGL)=420.375    |
 | E(IMPR)=79.446     E(VDW )=19.121     E(CDIH)=21.577     E(NOE )=24.837     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1617.416        E(kin)=819.351       temperature=1021.850   |
 | Etotal =798.064    grad(E)=65.745     E(BOND)=253.190    E(ANGL)=404.759    |
 | E(IMPR)=80.852     E(VDW )=18.701     E(CDIH)=24.456     E(NOE )=16.106     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1616.610        E(kin)=823.539       temperature=1027.072   |
 | Etotal =793.071    grad(E)=65.157     E(BOND)=291.394    E(ANGL)=360.042    |
 | E(IMPR)=81.823     E(VDW )=19.215     E(CDIH)=16.109     E(NOE )=24.488     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1618.883        E(kin)=791.430       temperature=987.028    |
 | Etotal =827.452    grad(E)=66.760     E(BOND)=308.623    E(ANGL)=368.888    |
 | E(IMPR)=90.552     E(VDW )=18.096     E(CDIH)=15.552     E(NOE )=25.742     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1601.325        E(kin)=817.834       temperature=1019.957   |
 | Etotal =783.491    grad(E)=64.186     E(BOND)=254.747    E(ANGL)=403.623    |
 | E(IMPR)=75.051     E(VDW )=16.637     E(CDIH)=20.291     E(NOE )=13.141     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1589.536        E(kin)=800.742       temperature=998.641    |
 | Etotal =788.794    grad(E)=67.254     E(BOND)=247.261    E(ANGL)=403.210    |
 | E(IMPR)=87.608     E(VDW )=15.251     E(CDIH)=15.565     E(NOE )=19.899     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1626.614        E(kin)=826.200       temperature=1030.391   |
 | Etotal =800.414    grad(E)=66.791     E(BOND)=276.377    E(ANGL)=400.294    |
 | E(IMPR)=75.156     E(VDW )=16.913     E(CDIH)=13.148     E(NOE )=18.526     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1625.877        E(kin)=809.888       temperature=1010.048   |
 | Etotal =815.989    grad(E)=65.784     E(BOND)=283.850    E(ANGL)=412.743    |
 | E(IMPR)=71.135     E(VDW )=18.099     E(CDIH)=13.124     E(NOE )=17.038     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1622.126        E(kin)=795.352       temperature=991.919    |
 | Etotal =826.774    grad(E)=68.536     E(BOND)=279.201    E(ANGL)=412.182    |
 | E(IMPR)=72.106     E(VDW )=20.746     E(CDIH)=24.727     E(NOE )=17.812     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1642.472        E(kin)=788.850       temperature=983.811    |
 | Etotal =853.622    grad(E)=68.653     E(BOND)=308.890    E(ANGL)=376.338    |
 | E(IMPR)=93.397     E(VDW )=22.119     E(CDIH)=37.868     E(NOE )=15.010     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1634.829        E(kin)=784.763       temperature=978.712    |
 | Etotal =850.066    grad(E)=69.608     E(BOND)=263.845    E(ANGL)=414.982    |
 | E(IMPR)=96.061     E(VDW )=22.222     E(CDIH)=29.266     E(NOE )=23.691     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1626.535        E(kin)=764.119       temperature=952.967    |
 | Etotal =862.416    grad(E)=70.143     E(BOND)=286.488    E(ANGL)=406.314    |
 | E(IMPR)=105.832    E(VDW )=20.067     E(CDIH)=19.626     E(NOE )=24.089     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1608.725        E(kin)=825.676       temperature=1029.737   |
 | Etotal =783.049    grad(E)=66.861     E(BOND)=300.506    E(ANGL)=353.455    |
 | E(IMPR)=75.875     E(VDW )=18.754     E(CDIH)=16.394     E(NOE )=18.065     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1599.161        E(kin)=753.309       temperature=939.485    |
 | Etotal =845.852    grad(E)=69.616     E(BOND)=311.530    E(ANGL)=397.114    |
 | E(IMPR)=76.417     E(VDW )=19.372     E(CDIH)=10.587     E(NOE )=30.832     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1587.738        E(kin)=802.156       temperature=1000.405   |
 | Etotal =785.582    grad(E)=69.470     E(BOND)=291.318    E(ANGL)=352.986    |
 | E(IMPR)=93.486     E(VDW )=19.465     E(CDIH)=10.158     E(NOE )=18.169     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1580.728        E(kin)=756.737       temperature=943.761    |
 | Etotal =823.991    grad(E)=68.990     E(BOND)=271.181    E(ANGL)=391.547    |
 | E(IMPR)=96.426     E(VDW )=22.309     E(CDIH)=12.138     E(NOE )=30.388     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1595.631        E(kin)=771.768       temperature=962.506    |
 | Etotal =823.863    grad(E)=70.038     E(BOND)=308.119    E(ANGL)=367.789    |
 | E(IMPR)=89.624     E(VDW )=22.922     E(CDIH)=13.121     E(NOE )=22.287     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1609.780        E(kin)=742.645       temperature=926.186    |
 | Etotal =867.135    grad(E)=70.022     E(BOND)=310.829    E(ANGL)=403.991    |
 | E(IMPR)=91.011     E(VDW )=22.007     E(CDIH)=22.534     E(NOE )=16.762     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1599.899        E(kin)=805.614       temperature=1004.718   |
 | Etotal =794.285    grad(E)=68.511     E(BOND)=269.940    E(ANGL)=379.083    |
 | E(IMPR)=85.813     E(VDW )=21.980     E(CDIH)=16.300     E(NOE )=21.169     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1636.095        E(kin)=784.026       temperature=977.794    |
 | Etotal =852.069    grad(E)=69.584     E(BOND)=291.387    E(ANGL)=407.066    |
 | E(IMPR)=95.735     E(VDW )=22.418     E(CDIH)=19.025     E(NOE )=16.437     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1650.189        E(kin)=811.122       temperature=1011.586   |
 | Etotal =839.068    grad(E)=67.401     E(BOND)=280.057    E(ANGL)=385.897    |
 | E(IMPR)=97.534     E(VDW )=21.243     E(CDIH)=27.132     E(NOE )=27.205     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1613.882        E(kin)=825.770       temperature=1029.855   |
 | Etotal =788.111    grad(E)=67.315     E(BOND)=276.948    E(ANGL)=360.160    |
 | E(IMPR)=89.916     E(VDW )=19.996     E(CDIH)=18.125     E(NOE )=22.967     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1618.803        E(kin)=820.624       temperature=1023.437   |
 | Etotal =798.180    grad(E)=68.339     E(BOND)=278.398    E(ANGL)=368.696    |
 | E(IMPR)=90.688     E(VDW )=19.848     E(CDIH)=22.454     E(NOE )=18.095     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1614.177        E(kin)=824.574       temperature=1028.363   |
 | Etotal =789.604    grad(E)=65.465     E(BOND)=289.704    E(ANGL)=368.904    |
 | E(IMPR)=76.708     E(VDW )=18.556     E(CDIH)=21.446     E(NOE )=14.286     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1611.929        E(kin)=845.072       temperature=1053.927   |
 | Etotal =766.857    grad(E)=68.300     E(BOND)=273.534    E(ANGL)=340.120    |
 | E(IMPR)=107.544    E(VDW )=17.768     E(CDIH)=10.662     E(NOE )=17.228     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1621.382        E(kin)=789.109       temperature=984.133    |
 | Etotal =832.272    grad(E)=70.521     E(BOND)=311.573    E(ANGL)=379.412    |
 | E(IMPR)=77.349     E(VDW )=17.113     E(CDIH)=23.095     E(NOE )=23.730     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2785.929        E(kin)=808.768       temperature=1008.651   |
 | Etotal =1977.161   grad(E)=146.986    E(BOND)=293.994    E(ANGL)=899.808    |
 | E(IMPR)=715.894    E(VDW )=16.972     E(CDIH)=26.140     E(NOE )=24.353     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1801.329        E(kin)=811.380       temperature=1011.908   |
 | Etotal =989.949    grad(E)=105.633    E(BOND)=263.841    E(ANGL)=456.985    |
 | E(IMPR)=197.838    E(VDW )=19.151     E(CDIH)=26.906     E(NOE )=25.228     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1744.373        E(kin)=808.453       temperature=1008.258   |
 | Etotal =935.920    grad(E)=98.580     E(BOND)=293.682    E(ANGL)=398.444    |
 | E(IMPR)=182.124    E(VDW )=20.485     E(CDIH)=22.898     E(NOE )=18.287     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1712.398        E(kin)=825.094       temperature=1029.012   |
 | Etotal =887.304    grad(E)=96.980     E(BOND)=224.555    E(ANGL)=442.072    |
 | E(IMPR)=161.246    E(VDW )=20.347     E(CDIH)=23.412     E(NOE )=15.671     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1716.853        E(kin)=792.467       temperature=988.321    |
 | Etotal =924.387    grad(E)=98.328     E(BOND)=281.518    E(ANGL)=457.185    |
 | E(IMPR)=131.450    E(VDW )=20.136     E(CDIH)=24.040     E(NOE )=10.057     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1708.877        E(kin)=778.806       temperature=971.284    |
 | Etotal =930.071    grad(E)=99.974     E(BOND)=284.109    E(ANGL)=448.417    |
 | E(IMPR)=142.172    E(VDW )=20.517     E(CDIH)=21.882     E(NOE )=12.974     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1701.854        E(kin)=838.188       temperature=1045.342   |
 | Etotal =863.667    grad(E)=98.035     E(BOND)=239.927    E(ANGL)=418.784    |
 | E(IMPR)=151.847    E(VDW )=17.381     E(CDIH)=15.616     E(NOE )=20.112     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1710.304        E(kin)=810.703       temperature=1011.064   |
 | Etotal =899.601    grad(E)=99.016     E(BOND)=306.795    E(ANGL)=418.420    |
 | E(IMPR)=118.176    E(VDW )=16.382     E(CDIH)=19.173     E(NOE )=20.655     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1729.310        E(kin)=742.833       temperature=926.420    |
 | Etotal =986.476    grad(E)=103.270    E(BOND)=311.208    E(ANGL)=470.745    |
 | E(IMPR)=151.300    E(VDW )=17.725     E(CDIH)=25.131     E(NOE )=10.367     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1711.697        E(kin)=846.492       temperature=1055.698   |
 | Etotal =865.205    grad(E)=93.688     E(BOND)=250.907    E(ANGL)=395.497    |
 | E(IMPR)=159.808    E(VDW )=16.507     E(CDIH)=22.095     E(NOE )=20.392     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1711.067        E(kin)=835.003       temperature=1041.370   |
 | Etotal =876.063    grad(E)=96.972     E(BOND)=271.663    E(ANGL)=400.099    |
 | E(IMPR)=149.830    E(VDW )=17.637     E(CDIH)=18.899     E(NOE )=17.936     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1723.581        E(kin)=817.628       temperature=1019.701   |
 | Etotal =905.952    grad(E)=99.732     E(BOND)=295.484    E(ANGL)=429.680    |
 | E(IMPR)=116.332    E(VDW )=19.578     E(CDIH)=24.843     E(NOE )=20.035     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1715.964        E(kin)=794.670       temperature=991.068    |
 | Etotal =921.294    grad(E)=98.347     E(BOND)=312.171    E(ANGL)=415.163    |
 | E(IMPR)=134.184    E(VDW )=19.904     E(CDIH)=18.672     E(NOE )=21.200     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1716.455        E(kin)=829.080       temperature=1033.983   |
 | Etotal =887.375    grad(E)=99.116     E(BOND)=325.995    E(ANGL)=361.528    |
 | E(IMPR)=140.083    E(VDW )=19.194     E(CDIH)=22.488     E(NOE )=18.088     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1708.229        E(kin)=815.938       temperature=1017.593   |
 | Etotal =892.291    grad(E)=98.232     E(BOND)=281.618    E(ANGL)=457.743    |
 | E(IMPR)=104.691    E(VDW )=18.062     E(CDIH)=20.507     E(NOE )=9.671      |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1740.403        E(kin)=776.961       temperature=968.982    |
 | Etotal =963.442    grad(E)=105.692    E(BOND)=280.414    E(ANGL)=493.055    |
 | E(IMPR)=130.173    E(VDW )=17.501     E(CDIH)=19.367     E(NOE )=22.932     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1725.594        E(kin)=842.792       temperature=1051.083   |
 | Etotal =882.802    grad(E)=100.084    E(BOND)=274.813    E(ANGL)=415.651    |
 | E(IMPR)=135.289    E(VDW )=16.598     E(CDIH)=22.309     E(NOE )=18.142     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1717.152        E(kin)=839.924       temperature=1047.507   |
 | Etotal =877.228    grad(E)=95.988     E(BOND)=240.924    E(ANGL)=423.950    |
 | E(IMPR)=144.215    E(VDW )=16.382     E(CDIH)=26.292     E(NOE )=25.465     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1694.586        E(kin)=821.315       temperature=1024.299   |
 | Etotal =873.270    grad(E)=101.652    E(BOND)=297.582    E(ANGL)=404.087    |
 | E(IMPR)=114.984    E(VDW )=17.194     E(CDIH)=21.907     E(NOE )=17.517     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1701.743        E(kin)=831.104       temperature=1036.508   |
 | Etotal =870.638    grad(E)=98.625     E(BOND)=294.213    E(ANGL)=384.667    |
 | E(IMPR)=127.981    E(VDW )=18.479     E(CDIH)=25.977     E(NOE )=19.321     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1725.112        E(kin)=734.348       temperature=915.838    |
 | Etotal =990.765    grad(E)=102.377    E(BOND)=338.408    E(ANGL)=437.305    |
 | E(IMPR)=142.788    E(VDW )=20.687     E(CDIH)=23.837     E(NOE )=27.739     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1714.706        E(kin)=773.711       temperature=964.929    |
 | Etotal =940.995    grad(E)=100.029    E(BOND)=328.016    E(ANGL)=452.843    |
 | E(IMPR)=97.477     E(VDW )=20.476     E(CDIH)=21.897     E(NOE )=20.287     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1716.786        E(kin)=805.302       temperature=1004.329   |
 | Etotal =911.484    grad(E)=97.796     E(BOND)=249.641    E(ANGL)=483.246    |
 | E(IMPR)=119.606    E(VDW )=20.728     E(CDIH)=22.203     E(NOE )=16.060     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1711.881        E(kin)=794.456       temperature=990.802    |
 | Etotal =917.425    grad(E)=99.062     E(BOND)=303.420    E(ANGL)=431.965    |
 | E(IMPR)=108.802    E(VDW )=19.845     E(CDIH)=20.746     E(NOE )=32.647     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1724.998        E(kin)=756.045       temperature=942.897    |
 | Etotal =968.953    grad(E)=101.279    E(BOND)=300.558    E(ANGL)=482.587    |
 | E(IMPR)=120.597    E(VDW )=19.929     E(CDIH)=23.059     E(NOE )=22.222     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1706.781        E(kin)=814.616       temperature=1015.944   |
 | Etotal =892.165    grad(E)=98.840     E(BOND)=303.566    E(ANGL)=405.999    |
 | E(IMPR)=112.758    E(VDW )=17.645     E(CDIH)=20.917     E(NOE )=31.281     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1694.594        E(kin)=830.405       temperature=1035.635   |
 | Etotal =864.189    grad(E)=95.065     E(BOND)=286.137    E(ANGL)=413.203    |
 | E(IMPR)=99.146     E(VDW )=16.139     E(CDIH)=25.257     E(NOE )=24.306     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1698.837        E(kin)=829.713       temperature=1034.772   |
 | Etotal =869.124    grad(E)=93.504     E(BOND)=280.241    E(ANGL)=404.143    |
 | E(IMPR)=126.534    E(VDW )=15.443     E(CDIH)=22.008     E(NOE )=20.756     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1710.774        E(kin)=797.819       temperature=994.996    |
 | Etotal =912.955    grad(E)=97.821     E(BOND)=337.664    E(ANGL)=424.986    |
 | E(IMPR)=87.800     E(VDW )=15.041     E(CDIH)=23.843     E(NOE )=23.621     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1733.141        E(kin)=825.001       temperature=1028.896   |
 | Etotal =908.139    grad(E)=98.999     E(BOND)=294.750    E(ANGL)=450.726    |
 | E(IMPR)=92.542     E(VDW )=15.469     E(CDIH)=23.849     E(NOE )=30.804     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1719.200        E(kin)=813.457       temperature=1014.499   |
 | Etotal =905.743    grad(E)=98.747     E(BOND)=283.456    E(ANGL)=448.389    |
 | E(IMPR)=110.133    E(VDW )=16.352     E(CDIH)=23.527     E(NOE )=23.886     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1696.826        E(kin)=776.001       temperature=967.785    |
 | Etotal =920.826    grad(E)=96.328     E(BOND)=306.645    E(ANGL)=421.068    |
 | E(IMPR)=124.095    E(VDW )=18.533     E(CDIH)=26.516     E(NOE )=23.968     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1717.493        E(kin)=780.561       temperature=973.472    |
 | Etotal =936.932    grad(E)=98.816     E(BOND)=300.843    E(ANGL)=448.130    |
 | E(IMPR)=132.141    E(VDW )=19.413     E(CDIH)=21.869     E(NOE )=14.535     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1698.917        E(kin)=796.941       temperature=993.901    |
 | Etotal =901.976    grad(E)=97.209     E(BOND)=279.657    E(ANGL)=458.605    |
 | E(IMPR)=117.842    E(VDW )=19.836     E(CDIH)=18.132     E(NOE )=7.905      |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1705.218        E(kin)=796.209       temperature=992.988    |
 | Etotal =909.009    grad(E)=98.069     E(BOND)=340.535    E(ANGL)=403.860    |
 | E(IMPR)=115.760    E(VDW )=18.633     E(CDIH)=15.032     E(NOE )=15.189     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1707.223        E(kin)=793.723       temperature=989.887    |
 | Etotal =913.500    grad(E)=97.156     E(BOND)=316.425    E(ANGL)=420.901    |
 | E(IMPR)=122.488    E(VDW )=18.538     E(CDIH)=18.364     E(NOE )=16.784     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1709.810        E(kin)=775.074       temperature=966.629    |
 | Etotal =934.736    grad(E)=99.244     E(BOND)=282.650    E(ANGL)=485.101    |
 | E(IMPR)=106.027    E(VDW )=19.001     E(CDIH)=19.638     E(NOE )=22.320     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1712.240        E(kin)=817.998       temperature=1020.162   |
 | Etotal =894.242    grad(E)=99.925     E(BOND)=323.299    E(ANGL)=373.416    |
 | E(IMPR)=138.237    E(VDW )=20.702     E(CDIH)=21.855     E(NOE )=16.732     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1736.156        E(kin)=790.728       temperature=986.152    |
 | Etotal =945.429    grad(E)=100.774    E(BOND)=304.221    E(ANGL)=458.510    |
 | E(IMPR)=127.843    E(VDW )=19.702     E(CDIH)=19.308     E(NOE )=15.844     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1687.468        E(kin)=819.869       temperature=1022.495   |
 | Etotal =867.600    grad(E)=95.288     E(BOND)=277.529    E(ANGL)=425.999    |
 | E(IMPR)=111.430    E(VDW )=19.562     E(CDIH)=18.807     E(NOE )=14.274     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1701.732        E(kin)=819.960       temperature=1022.609   |
 | Etotal =881.772    grad(E)=95.858     E(BOND)=323.198    E(ANGL)=398.675    |
 | E(IMPR)=107.805    E(VDW )=19.541     E(CDIH)=15.757     E(NOE )=16.798     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1705.963        E(kin)=797.546       temperature=994.656    |
 | Etotal =908.416    grad(E)=96.831     E(BOND)=299.325    E(ANGL)=427.896    |
 | E(IMPR)=118.146    E(VDW )=19.999     E(CDIH)=26.439     E(NOE )=16.611     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1716.135        E(kin)=810.610       temperature=1010.948   |
 | Etotal =905.525    grad(E)=95.942     E(BOND)=304.581    E(ANGL)=430.882    |
 | E(IMPR)=101.562    E(VDW )=18.173     E(CDIH)=30.871     E(NOE )=19.456     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1713.702        E(kin)=812.693       temperature=1013.545   |
 | Etotal =901.010    grad(E)=99.081     E(BOND)=273.829    E(ANGL)=432.742    |
 | E(IMPR)=120.160    E(VDW )=19.114     E(CDIH)=27.057     E(NOE )=28.108     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1700.218        E(kin)=767.005       temperature=956.566    |
 | Etotal =933.214    grad(E)=100.121    E(BOND)=322.079    E(ANGL)=424.692    |
 | E(IMPR)=131.781    E(VDW )=17.986     E(CDIH)=16.473     E(NOE )=20.204     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1710.879        E(kin)=814.093       temperature=1015.292   |
 | Etotal =896.786    grad(E)=99.472     E(BOND)=305.949    E(ANGL)=413.167    |
 | E(IMPR)=112.301    E(VDW )=18.255     E(CDIH)=25.610     E(NOE )=21.503     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1712.721        E(kin)=765.340       temperature=954.489    |
 | Etotal =947.381    grad(E)=102.193    E(BOND)=296.769    E(ANGL)=443.396    |
 | E(IMPR)=144.643    E(VDW )=19.048     E(CDIH)=20.903     E(NOE )=22.623     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1712.273        E(kin)=796.550       temperature=993.413    |
 | Etotal =915.723    grad(E)=99.492     E(BOND)=307.984    E(ANGL)=434.042    |
 | E(IMPR)=115.802    E(VDW )=18.071     E(CDIH)=18.737     E(NOE )=21.088     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1680.847        E(kin)=777.322       temperature=969.433    |
 | Etotal =903.525    grad(E)=97.763     E(BOND)=315.146    E(ANGL)=407.166    |
 | E(IMPR)=122.228    E(VDW )=16.005     E(CDIH)=27.247     E(NOE )=15.733     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1697.137        E(kin)=833.537       temperature=1039.541   |
 | Etotal =863.600    grad(E)=97.283     E(BOND)=288.895    E(ANGL)=394.956    |
 | E(IMPR)=123.709    E(VDW )=16.019     E(CDIH)=26.380     E(NOE )=13.640     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1734.409        E(kin)=836.042       temperature=1042.666   |
 | Etotal =898.367    grad(E)=96.138     E(BOND)=313.903    E(ANGL)=410.406    |
 | E(IMPR)=109.777    E(VDW )=18.281     E(CDIH)=29.299     E(NOE )=16.700     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1714.581        E(kin)=812.905       temperature=1013.810   |
 | Etotal =901.676    grad(E)=96.248     E(BOND)=273.412    E(ANGL)=441.344    |
 | E(IMPR)=121.301    E(VDW )=18.435     E(CDIH)=31.480     E(NOE )=15.704     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1700.387        E(kin)=830.213       temperature=1035.396   |
 | Etotal =870.174    grad(E)=95.089     E(BOND)=281.002    E(ANGL)=417.963    |
 | E(IMPR)=113.540    E(VDW )=18.723     E(CDIH)=16.535     E(NOE )=22.411     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1691.614        E(kin)=764.306       temperature=953.201    |
 | Etotal =927.308    grad(E)=100.384    E(BOND)=324.923    E(ANGL)=418.958    |
 | E(IMPR)=124.687    E(VDW )=18.447     E(CDIH)=14.046     E(NOE )=26.247     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1699.140        E(kin)=822.011       temperature=1025.167   |
 | Etotal =877.129    grad(E)=93.400     E(BOND)=287.765    E(ANGL)=405.478    |
 | E(IMPR)=125.532    E(VDW )=17.862     E(CDIH)=20.615     E(NOE )=19.877     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1676.031        E(kin)=772.451       temperature=963.358    |
 | Etotal =903.580    grad(E)=96.617     E(BOND)=350.316    E(ANGL)=383.342    |
 | E(IMPR)=115.293    E(VDW )=17.041     E(CDIH)=19.602     E(NOE )=17.986     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1686.765        E(kin)=797.431       temperature=994.512    |
 | Etotal =889.333    grad(E)=93.923     E(BOND)=326.066    E(ANGL)=395.350    |
 | E(IMPR)=110.185    E(VDW )=17.576     E(CDIH)=22.529     E(NOE )=17.626     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1689.902        E(kin)=843.319       temperature=1051.740   |
 | Etotal =846.584    grad(E)=94.650     E(BOND)=286.344    E(ANGL)=364.635    |
 | E(IMPR)=128.195    E(VDW )=17.467     E(CDIH)=31.326     E(NOE )=18.616     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1680.923        E(kin)=798.341       temperature=995.647    |
 | Etotal =882.582    grad(E)=96.654     E(BOND)=291.736    E(ANGL)=380.372    |
 | E(IMPR)=145.769    E(VDW )=15.393     E(CDIH)=32.075     E(NOE )=17.236     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1689.505        E(kin)=768.366       temperature=958.264    |
 | Etotal =921.139    grad(E)=101.153    E(BOND)=270.977    E(ANGL)=460.127    |
 | E(IMPR)=141.149    E(VDW )=13.403     E(CDIH)=20.837     E(NOE )=14.645     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1689.722        E(kin)=835.889       temperature=1042.475   |
 | Etotal =853.833    grad(E)=98.832     E(BOND)=304.821    E(ANGL)=374.683    |
 | E(IMPR)=126.509    E(VDW )=13.055     E(CDIH)=13.968     E(NOE )=20.797     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1687.610        E(kin)=859.321       temperature=1071.697   |
 | Etotal =828.289    grad(E)=97.991     E(BOND)=272.526    E(ANGL)=385.572    |
 | E(IMPR)=119.414    E(VDW )=14.442     E(CDIH)=13.953     E(NOE )=22.384     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1696.235        E(kin)=731.582       temperature=912.388    |
 | Etotal =964.654    grad(E)=101.479    E(BOND)=299.685    E(ANGL)=496.252    |
 | E(IMPR)=124.207    E(VDW )=14.669     E(CDIH)=19.651     E(NOE )=10.189     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1685.509        E(kin)=755.595       temperature=942.336    |
 | Etotal =929.914    grad(E)=99.933     E(BOND)=289.531    E(ANGL)=474.271    |
 | E(IMPR)=111.720    E(VDW )=15.537     E(CDIH)=23.050     E(NOE )=15.805     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1713.072        E(kin)=822.454       temperature=1025.719   |
 | Etotal =890.619    grad(E)=102.638    E(BOND)=279.057    E(ANGL)=435.245    |
 | E(IMPR)=120.468    E(VDW )=15.154     E(CDIH)=17.759     E(NOE )=22.936     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1679.300        E(kin)=811.895       temperature=1012.550   |
 | Etotal =867.405    grad(E)=100.862    E(BOND)=305.740    E(ANGL)=376.038    |
 | E(IMPR)=145.487    E(VDW )=15.741     E(CDIH)=13.473     E(NOE )=10.928     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1688.810        E(kin)=820.956       temperature=1023.851   |
 | Etotal =867.853    grad(E)=101.029    E(BOND)=301.742    E(ANGL)=425.491    |
 | E(IMPR)=97.245     E(VDW )=15.118     E(CDIH)=17.952     E(NOE )=10.305     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1721.138        E(kin)=766.543       temperature=955.990    |
 | Etotal =954.596    grad(E)=106.312    E(BOND)=299.629    E(ANGL)=452.849    |
 | E(IMPR)=146.859    E(VDW )=15.436     E(CDIH)=25.542     E(NOE )=14.281     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1735.121        E(kin)=776.839       temperature=968.831    |
 | Etotal =958.282    grad(E)=108.762    E(BOND)=323.925    E(ANGL)=445.391    |
 | E(IMPR)=136.762    E(VDW )=13.871     E(CDIH)=21.826     E(NOE )=16.508     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1723.052        E(kin)=829.622       temperature=1034.658   |
 | Etotal =893.430    grad(E)=102.812    E(BOND)=304.296    E(ANGL)=406.404    |
 | E(IMPR)=118.197    E(VDW )=14.075     E(CDIH)=18.955     E(NOE )=31.504     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1709.654        E(kin)=812.621       temperature=1013.456   |
 | Etotal =897.033    grad(E)=106.453    E(BOND)=288.577    E(ANGL)=406.527    |
 | E(IMPR)=142.808    E(VDW )=14.838     E(CDIH)=16.099     E(NOE )=28.185     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1710.422        E(kin)=802.190       temperature=1000.448   |
 | Etotal =908.231    grad(E)=102.837    E(BOND)=274.415    E(ANGL)=452.903    |
 | E(IMPR)=123.061    E(VDW )=15.985     E(CDIH)=23.781     E(NOE )=18.086     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1719.173        E(kin)=786.071       temperature=980.344    |
 | Etotal =933.103    grad(E)=102.502    E(BOND)=314.923    E(ANGL)=430.060    |
 | E(IMPR)=119.001    E(VDW )=14.633     E(CDIH)=26.082     E(NOE )=28.405     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1711.160        E(kin)=774.858       temperature=966.360    |
 | Etotal =936.302    grad(E)=102.073    E(BOND)=306.447    E(ANGL)=449.388    |
 | E(IMPR)=132.041    E(VDW )=12.521     E(CDIH)=15.098     E(NOE )=20.806     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1688.285        E(kin)=811.603       temperature=1012.186   |
 | Etotal =876.682    grad(E)=101.200    E(BOND)=319.231    E(ANGL)=403.786    |
 | E(IMPR)=102.704    E(VDW )=11.584     E(CDIH)=15.748     E(NOE )=23.628     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1704.990        E(kin)=768.564       temperature=958.511    |
 | Etotal =936.426    grad(E)=103.428    E(BOND)=313.264    E(ANGL)=446.416    |
 | E(IMPR)=128.483    E(VDW )=12.524     E(CDIH)=20.343     E(NOE )=15.397     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1694.427        E(kin)=772.929       temperature=963.955    |
 | Etotal =921.498    grad(E)=99.526     E(BOND)=329.279    E(ANGL)=401.647    |
 | E(IMPR)=126.831    E(VDW )=13.538     E(CDIH)=27.090     E(NOE )=23.114     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1694.758        E(kin)=807.307       temperature=1006.829   |
 | Etotal =887.451    grad(E)=100.885    E(BOND)=310.443    E(ANGL)=418.208    |
 | E(IMPR)=108.020    E(VDW )=14.961     E(CDIH)=18.717     E(NOE )=17.103     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1679.072        E(kin)=796.775       temperature=993.693    |
 | Etotal =882.298    grad(E)=97.370     E(BOND)=293.077    E(ANGL)=402.393    |
 | E(IMPR)=131.168    E(VDW )=16.320     E(CDIH)=17.612     E(NOE )=21.727     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1690.535        E(kin)=852.867       temperature=1063.649   |
 | Etotal =837.667    grad(E)=94.039     E(BOND)=281.534    E(ANGL)=385.908    |
 | E(IMPR)=119.427    E(VDW )=19.795     E(CDIH)=16.340     E(NOE )=14.664     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1707.039        E(kin)=799.131       temperature=996.632    |
 | Etotal =907.909    grad(E)=98.830     E(BOND)=317.827    E(ANGL)=411.262    |
 | E(IMPR)=115.689    E(VDW )=21.118     E(CDIH)=20.928     E(NOE )=21.086     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1708.025        E(kin)=813.448       temperature=1014.487   |
 | Etotal =894.577    grad(E)=97.382     E(BOND)=332.942    E(ANGL)=387.360    |
 | E(IMPR)=112.567    E(VDW )=19.977     E(CDIH)=24.924     E(NOE )=16.807     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1697.395        E(kin)=755.588       temperature=942.328    |
 | Etotal =941.807    grad(E)=103.894    E(BOND)=359.643    E(ANGL)=416.194    |
 | E(IMPR)=104.677    E(VDW )=18.847     E(CDIH)=22.326     E(NOE )=20.121     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1697.158        E(kin)=780.814       temperature=973.788    |
 | Etotal =916.344    grad(E)=99.697     E(BOND)=330.727    E(ANGL)=410.236    |
 | E(IMPR)=119.470    E(VDW )=16.502     E(CDIH)=16.027     E(NOE )=23.382     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1681.876        E(kin)=782.652       temperature=976.080    |
 | Etotal =899.225    grad(E)=97.518     E(BOND)=269.796    E(ANGL)=466.636    |
 | E(IMPR)=108.869    E(VDW )=16.723     E(CDIH)=13.521     E(NOE )=23.679     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1712.503        E(kin)=783.981       temperature=977.738    |
 | Etotal =928.523    grad(E)=101.848    E(BOND)=362.984    E(ANGL)=381.000    |
 | E(IMPR)=126.699    E(VDW )=16.392     E(CDIH)=13.483     E(NOE )=27.965     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1711.733        E(kin)=791.673       temperature=987.331    |
 | Etotal =920.060    grad(E)=101.416    E(BOND)=316.249    E(ANGL)=421.618    |
 | E(IMPR)=131.397    E(VDW )=16.272     E(CDIH)=12.166     E(NOE )=22.358     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1701.459        E(kin)=843.257       temperature=1051.663   |
 | Etotal =858.203    grad(E)=96.135     E(BOND)=280.100    E(ANGL)=421.836    |
 | E(IMPR)=101.352    E(VDW )=16.193     E(CDIH)=17.337     E(NOE )=21.385     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1715.297        E(kin)=780.695       temperature=973.639    |
 | Etotal =934.603    grad(E)=104.207    E(BOND)=344.521    E(ANGL)=390.565    |
 | E(IMPR)=145.234    E(VDW )=16.589     E(CDIH)=15.439     E(NOE )=22.254     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1721.891        E(kin)=780.621       temperature=973.548    |
 | Etotal =941.270    grad(E)=104.276    E(BOND)=298.462    E(ANGL)=466.641    |
 | E(IMPR)=121.211    E(VDW )=17.051     E(CDIH)=18.081     E(NOE )=19.823     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1710.192        E(kin)=844.596       temperature=1053.333   |
 | Etotal =865.596    grad(E)=102.796    E(BOND)=246.691    E(ANGL)=423.259    |
 | E(IMPR)=135.236    E(VDW )=15.766     E(CDIH)=18.477     E(NOE )=26.167     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1724.895        E(kin)=823.580       temperature=1027.123   |
 | Etotal =901.315    grad(E)=99.734     E(BOND)=302.752    E(ANGL)=422.206    |
 | E(IMPR)=119.883    E(VDW )=15.875     E(CDIH)=15.654     E(NOE )=24.946     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1715.786        E(kin)=815.584       temperature=1017.152   |
 | Etotal =900.201    grad(E)=99.314     E(BOND)=299.056    E(ANGL)=423.369    |
 | E(IMPR)=103.531    E(VDW )=15.819     E(CDIH)=13.501     E(NOE )=44.926     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1719.501        E(kin)=827.913       temperature=1032.528   |
 | Etotal =891.588    grad(E)=101.124    E(BOND)=297.821    E(ANGL)=419.797    |
 | E(IMPR)=126.966    E(VDW )=16.236     E(CDIH)=12.268     E(NOE )=18.499     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1725.489        E(kin)=804.756       temperature=1003.647   |
 | Etotal =920.733    grad(E)=105.070    E(BOND)=365.879    E(ANGL)=374.913    |
 | E(IMPR)=126.259    E(VDW )=15.748     E(CDIH)=14.100     E(NOE )=23.832     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1712.957        E(kin)=784.369       temperature=978.222    |
 | Etotal =928.588    grad(E)=101.926    E(BOND)=312.539    E(ANGL)=442.443    |
 | E(IMPR)=122.213    E(VDW )=15.430     E(CDIH)=16.478     E(NOE )=19.485     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1710.894        E(kin)=841.504       temperature=1049.477   |
 | Etotal =869.390    grad(E)=100.064    E(BOND)=275.325    E(ANGL)=410.238    |
 | E(IMPR)=127.288    E(VDW )=16.642     E(CDIH)=19.521     E(NOE )=20.376     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1728.657        E(kin)=791.980       temperature=987.713    |
 | Etotal =936.677    grad(E)=105.926    E(BOND)=302.500    E(ANGL)=454.899    |
 | E(IMPR)=111.838    E(VDW )=18.012     E(CDIH)=18.656     E(NOE )=30.772     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1706.130        E(kin)=787.969       temperature=982.711    |
 | Etotal =918.161    grad(E)=101.168    E(BOND)=336.938    E(ANGL)=411.189    |
 | E(IMPR)=119.388    E(VDW )=18.124     E(CDIH)=17.489     E(NOE )=15.033     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1726.845        E(kin)=795.881       temperature=992.579    |
 | Etotal =930.964    grad(E)=103.682    E(BOND)=307.297    E(ANGL)=443.268    |
 | E(IMPR)=118.901    E(VDW )=17.032     E(CDIH)=21.805     E(NOE )=22.661     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1717.034        E(kin)=817.097       temperature=1019.038   |
 | Etotal =899.937    grad(E)=100.412    E(BOND)=299.012    E(ANGL)=395.204    |
 | E(IMPR)=143.509    E(VDW )=16.980     E(CDIH)=19.048     E(NOE )=26.184     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1703.069        E(kin)=811.456       temperature=1012.003   |
 | Etotal =891.613    grad(E)=101.761    E(BOND)=300.112    E(ANGL)=431.344    |
 | E(IMPR)=110.495    E(VDW )=16.255     E(CDIH)=13.296     E(NOE )=20.112     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1689.303        E(kin)=774.333       temperature=965.706    |
 | Etotal =914.969    grad(E)=101.648    E(BOND)=314.655    E(ANGL)=424.121    |
 | E(IMPR)=125.370    E(VDW )=16.998     E(CDIH)=12.420     E(NOE )=21.406     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1717.494        E(kin)=811.769       temperature=1012.393   |
 | Etotal =905.726    grad(E)=101.053    E(BOND)=306.432    E(ANGL)=397.839    |
 | E(IMPR)=149.131    E(VDW )=16.538     E(CDIH)=16.502     E(NOE )=19.284     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1714.166        E(kin)=802.465       temperature=1000.789   |
 | Etotal =911.702    grad(E)=100.403    E(BOND)=312.438    E(ANGL)=394.614    |
 | E(IMPR)=156.090    E(VDW )=15.659     E(CDIH)=12.628     E(NOE )=20.272     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1726.045        E(kin)=753.687       temperature=939.956    |
 | Etotal =972.359    grad(E)=105.367    E(BOND)=352.364    E(ANGL)=432.939    |
 | E(IMPR)=128.005    E(VDW )=15.061     E(CDIH)=16.930     E(NOE )=27.061     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1714.146        E(kin)=830.185       temperature=1035.360   |
 | Etotal =883.962    grad(E)=103.030    E(BOND)=317.715    E(ANGL)=398.873    |
 | E(IMPR)=115.056    E(VDW )=16.981     E(CDIH)=16.546     E(NOE )=18.791     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1717.963        E(kin)=784.693       temperature=978.625    |
 | Etotal =933.271    grad(E)=103.135    E(BOND)=315.129    E(ANGL)=456.291    |
 | E(IMPR)=110.332    E(VDW )=16.944     E(CDIH)=12.422     E(NOE )=22.152     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1723.522        E(kin)=786.895       temperature=981.371    |
 | Etotal =936.627    grad(E)=104.244    E(BOND)=310.221    E(ANGL)=446.005    |
 | E(IMPR)=127.759    E(VDW )=16.768     E(CDIH)=18.274     E(NOE )=17.600     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1709.007        E(kin)=871.336       temperature=1086.682   |
 | Etotal =837.671    grad(E)=94.847     E(BOND)=295.160    E(ANGL)=383.227    |
 | E(IMPR)=91.679     E(VDW )=16.440     E(CDIH)=21.193     E(NOE )=29.972     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1719.012        E(kin)=805.224       temperature=1004.231   |
 | Etotal =913.787    grad(E)=102.896    E(BOND)=274.253    E(ANGL)=415.545    |
 | E(IMPR)=150.378    E(VDW )=16.239     E(CDIH)=20.055     E(NOE )=37.318     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1708.547        E(kin)=826.033       temperature=1030.183   |
 | Etotal =882.513    grad(E)=97.253     E(BOND)=307.712    E(ANGL)=397.646    |
 | E(IMPR)=117.860    E(VDW )=15.112     E(CDIH)=20.329     E(NOE )=23.853     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1725.747        E(kin)=835.212       temperature=1041.630   |
 | Etotal =890.535    grad(E)=100.535    E(BOND)=281.524    E(ANGL)=426.619    |
 | E(IMPR)=120.031    E(VDW )=15.054     E(CDIH)=16.526     E(NOE )=30.782     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1712.365        E(kin)=815.029       temperature=1016.459   |
 | Etotal =897.336    grad(E)=99.949     E(BOND)=263.643    E(ANGL)=470.334    |
 | E(IMPR)=109.016    E(VDW )=15.287     E(CDIH)=16.644     E(NOE )=22.412     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1702.760        E(kin)=838.958       temperature=1046.302   |
 | Etotal =863.802    grad(E)=95.409     E(BOND)=301.392    E(ANGL)=402.840    |
 | E(IMPR)=101.250    E(VDW )=15.836     E(CDIH)=13.954     E(NOE )=28.531     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1704.186        E(kin)=773.852       temperature=965.105    |
 | Etotal =930.334    grad(E)=101.282    E(BOND)=300.638    E(ANGL)=447.672    |
 | E(IMPR)=120.844    E(VDW )=16.723     E(CDIH)=9.648      E(NOE )=34.810     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1709.172        E(kin)=815.883       temperature=1017.524   |
 | Etotal =893.289    grad(E)=101.282    E(BOND)=305.427    E(ANGL)=428.943    |
 | E(IMPR)=112.638    E(VDW )=17.675     E(CDIH)=11.562     E(NOE )=17.044     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1717.452        E(kin)=829.227       temperature=1034.166   |
 | Etotal =888.225    grad(E)=97.218     E(BOND)=305.345    E(ANGL)=402.097    |
 | E(IMPR)=130.838    E(VDW )=17.361     E(CDIH)=10.675     E(NOE )=21.909     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1717.550        E(kin)=768.457       temperature=958.377    |
 | Etotal =949.092    grad(E)=104.612    E(BOND)=315.220    E(ANGL)=445.250    |
 | E(IMPR)=136.267    E(VDW )=18.112     E(CDIH)=12.122     E(NOE )=22.121     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1699.498        E(kin)=841.126       temperature=1049.006   |
 | Etotal =858.372    grad(E)=97.523     E(BOND)=284.995    E(ANGL)=410.442    |
 | E(IMPR)=116.922    E(VDW )=17.984     E(CDIH)=12.967     E(NOE )=15.062     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1702.708        E(kin)=788.571       temperature=983.462    |
 | Etotal =914.137    grad(E)=100.735    E(BOND)=334.833    E(ANGL)=397.241    |
 | E(IMPR)=132.687    E(VDW )=18.658     E(CDIH)=15.229     E(NOE )=15.490     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1699.886        E(kin)=797.093       temperature=994.090    |
 | Etotal =902.793    grad(E)=98.712     E(BOND)=298.978    E(ANGL)=422.627    |
 | E(IMPR)=117.432    E(VDW )=18.879     E(CDIH)=27.761     E(NOE )=17.117     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1709.297        E(kin)=840.582       temperature=1048.327   |
 | Etotal =868.715    grad(E)=99.512     E(BOND)=273.881    E(ANGL)=437.732    |
 | E(IMPR)=86.954     E(VDW )=17.530     E(CDIH)=30.512     E(NOE )=22.106     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1718.412        E(kin)=852.622       temperature=1063.343   |
 | Etotal =865.790    grad(E)=98.073     E(BOND)=272.471    E(ANGL)=417.470    |
 | E(IMPR)=104.434    E(VDW )=16.770     E(CDIH)=29.847     E(NOE )=24.797     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1739.303        E(kin)=784.449       temperature=978.322    |
 | Etotal =954.854    grad(E)=106.328    E(BOND)=320.551    E(ANGL)=454.199    |
 | E(IMPR)=120.505    E(VDW )=17.413     E(CDIH)=26.177     E(NOE )=16.009     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1708.472        E(kin)=792.163       temperature=987.942    |
 | Etotal =916.309    grad(E)=97.839     E(BOND)=335.481    E(ANGL)=425.214    |
 | E(IMPR)=105.657    E(VDW )=17.006     E(CDIH)=22.851     E(NOE )=10.100     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1720.762        E(kin)=838.738       temperature=1046.028   |
 | Etotal =882.023    grad(E)=104.813    E(BOND)=325.544    E(ANGL)=399.274    |
 | E(IMPR)=95.978     E(VDW )=16.956     E(CDIH)=24.363     E(NOE )=19.908     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1699.107        E(kin)=809.188       temperature=1009.174   |
 | Etotal =889.920    grad(E)=103.615    E(BOND)=287.356    E(ANGL)=441.339    |
 | E(IMPR)=104.744    E(VDW )=15.628     E(CDIH)=18.003     E(NOE )=22.849     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1700.174        E(kin)=780.287       temperature=973.130    |
 | Etotal =919.887    grad(E)=105.955    E(BOND)=303.171    E(ANGL)=446.997    |
 | E(IMPR)=121.483    E(VDW )=15.448     E(CDIH)=19.392     E(NOE )=13.396     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1694.961        E(kin)=818.523       temperature=1020.816   |
 | Etotal =876.438    grad(E)=97.701     E(BOND)=297.549    E(ANGL)=397.882    |
 | E(IMPR)=126.670    E(VDW )=15.701     E(CDIH)=19.702     E(NOE )=18.935     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1708.803        E(kin)=781.952       temperature=975.207    |
 | Etotal =926.851    grad(E)=103.416    E(BOND)=321.549    E(ANGL)=417.370    |
 | E(IMPR)=134.774    E(VDW )=15.876     E(CDIH)=17.276     E(NOE )=20.006     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1698.779        E(kin)=790.133       temperature=985.410    |
 | Etotal =908.646    grad(E)=105.746    E(BOND)=311.141    E(ANGL)=399.957    |
 | E(IMPR)=148.031    E(VDW )=16.686     E(CDIH)=12.211     E(NOE )=20.620     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1684.275        E(kin)=775.044       temperature=966.592    |
 | Etotal =909.230    grad(E)=105.152    E(BOND)=280.343    E(ANGL)=444.596    |
 | E(IMPR)=123.074    E(VDW )=17.894     E(CDIH)=19.149     E(NOE )=24.174     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1706.842        E(kin)=803.941       temperature=1002.631   |
 | Etotal =902.900    grad(E)=102.703    E(BOND)=327.763    E(ANGL)=427.219    |
 | E(IMPR)=91.926     E(VDW )=18.327     E(CDIH)=23.664     E(NOE )=14.001     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2806.513        E(kin)=783.507       temperature=977.146    |
 | Etotal =2023.006   grad(E)=125.333    E(BOND)=314.448    E(ANGL)=434.321    |
 | E(IMPR)=121.002    E(VDW )=13.424     E(CDIH)=1123.708   E(NOE )=16.103     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1565.343        E(kin)=779.246       temperature=971.833    |
 | Etotal =786.096    grad(E)=81.074     E(BOND)=230.156    E(ANGL)=362.148    |
 | E(IMPR)=78.301     E(VDW )=12.547     E(CDIH)=23.864     E(NOE )=79.080     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02298     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1569.710        E(kin)=779.246       temperature=971.833    |
 | Etotal =790.463    grad(E)=81.074     E(BOND)=230.156    E(ANGL)=362.148    |
 | E(IMPR)=78.301     E(VDW )=16.914     E(CDIH)=23.864     E(NOE )=79.080     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1537.428        E(kin)=708.816       temperature=883.996    |
 | Etotal =828.613    grad(E)=81.146     E(BOND)=230.109    E(ANGL)=405.671    |
 | E(IMPR)=87.805     E(VDW )=26.918     E(CDIH)=19.828     E(NOE )=58.281     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982217     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1546.962        E(kin)=708.816       temperature=883.996    |
 | Etotal =838.146    grad(E)=81.148     E(BOND)=230.109    E(ANGL)=405.671    |
 | E(IMPR)=87.805     E(VDW )=36.452     E(CDIH)=19.828     E(NOE )=58.281     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1425.213        E(kin)=664.813       temperature=829.117    |
 | Etotal =760.401    grad(E)=83.542     E(BOND)=206.883    E(ANGL)=330.245    |
 | E(IMPR)=105.879    E(VDW )=20.327     E(CDIH)=37.650     E(NOE )=59.416     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975432     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1432.025        E(kin)=664.813       temperature=829.117    |
 | Etotal =767.213    grad(E)=83.543     E(BOND)=206.883    E(ANGL)=330.245    |
 | E(IMPR)=105.879    E(VDW )=27.139     E(CDIH)=37.650     E(NOE )=59.416     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1389.106        E(kin)=635.836       temperature=792.979    |
 | Etotal =753.270    grad(E)=84.652     E(BOND)=248.127    E(ANGL)=300.698    |
 | E(IMPR)=86.565     E(VDW )=37.027     E(CDIH)=17.278     E(NOE )=63.575     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991224     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1402.136        E(kin)=635.836       temperature=792.979    |
 | Etotal =766.300    grad(E)=84.653     E(BOND)=248.127    E(ANGL)=300.698    |
 | E(IMPR)=86.565     E(VDW )=50.057     E(CDIH)=17.278     E(NOE )=63.575     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1332.271        E(kin)=596.011       temperature=743.312    |
 | Etotal =736.260    grad(E)=82.098     E(BOND)=218.871    E(ANGL)=349.724    |
 | E(IMPR)=62.366     E(VDW )=33.545     E(CDIH)=40.030     E(NOE )=31.725     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991082     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1343.568        E(kin)=596.011       temperature=743.312    |
 | Etotal =747.558    grad(E)=82.097     E(BOND)=218.871    E(ANGL)=349.724    |
 | E(IMPR)=62.366     E(VDW )=44.842     E(CDIH)=40.030     E(NOE )=31.725     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1268.648        E(kin)=558.840       temperature=696.954    |
 | Etotal =709.808    grad(E)=82.516     E(BOND)=201.272    E(ANGL)=308.515    |
 | E(IMPR)=71.305     E(VDW )=30.761     E(CDIH)=30.357     E(NOE )=67.598     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995648     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1278.244        E(kin)=558.840       temperature=696.954    |
 | Etotal =719.405    grad(E)=82.518     E(BOND)=201.272    E(ANGL)=308.515    |
 | E(IMPR)=71.305     E(VDW )=40.358     E(CDIH)=30.357     E(NOE )=67.598     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1150.813        E(kin)=522.803       temperature=652.011    |
 | Etotal =628.010    grad(E)=77.349     E(BOND)=188.325    E(ANGL)=242.286    |
 | E(IMPR)=79.097     E(VDW )=30.249     E(CDIH)=51.226     E(NOE )=36.828     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00309     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1159.830        E(kin)=522.803       temperature=652.011    |
 | Etotal =637.028    grad(E)=77.357     E(BOND)=188.325    E(ANGL)=242.286    |
 | E(IMPR)=79.097     E(VDW )=39.266     E(CDIH)=51.226     E(NOE )=36.828     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1082.899        E(kin)=474.916       temperature=592.290    |
 | Etotal =607.983    grad(E)=77.335     E(BOND)=159.893    E(ANGL)=276.031    |
 | E(IMPR)=67.715     E(VDW )=27.285     E(CDIH)=17.764     E(NOE )=59.294     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987149     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1090.441        E(kin)=474.916       temperature=592.290    |
 | Etotal =615.524    grad(E)=77.344     E(BOND)=159.893    E(ANGL)=276.031    |
 | E(IMPR)=67.715     E(VDW )=34.827     E(CDIH)=17.764     E(NOE )=59.294     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1027.810        E(kin)=425.252       temperature=530.351    |
 | Etotal =602.558    grad(E)=72.630     E(BOND)=158.481    E(ANGL)=258.534    |
 | E(IMPR)=60.994     E(VDW )=27.494     E(CDIH)=33.686     E(NOE )=63.370     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.964274     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1034.382        E(kin)=425.252       temperature=530.351    |
 | Etotal =609.130    grad(E)=72.649     E(BOND)=158.481    E(ANGL)=258.534    |
 | E(IMPR)=60.994     E(VDW )=34.066     E(CDIH)=33.686     E(NOE )=63.370     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=923.367         E(kin)=401.489       temperature=500.715    |
 | Etotal =521.878    grad(E)=70.369     E(BOND)=137.583    E(ANGL)=212.858    |
 | E(IMPR)=63.085     E(VDW )=27.366     E(CDIH)=10.165     E(NOE )=70.820     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00143     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=929.718         E(kin)=401.489       temperature=500.715    |
 | Etotal =528.228    grad(E)=70.393     E(BOND)=137.583    E(ANGL)=212.858    |
 | E(IMPR)=63.085     E(VDW )=33.717     E(CDIH)=10.165     E(NOE )=70.820     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=854.663         E(kin)=356.332       temperature=444.398    |
 | Etotal =498.331    grad(E)=67.740     E(BOND)=129.536    E(ANGL)=212.145    |
 | E(IMPR)=61.378     E(VDW )=24.850     E(CDIH)=28.645     E(NOE )=41.778     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987551     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=859.021         E(kin)=356.332       temperature=444.398    |
 | Etotal =502.689    grad(E)=67.753     E(BOND)=129.536    E(ANGL)=212.145    |
 | E(IMPR)=61.378     E(VDW )=29.208     E(CDIH)=28.645     E(NOE )=41.778     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=764.390         E(kin)=328.741       temperature=409.987    |
 | Etotal =435.650    grad(E)=63.031     E(BOND)=106.362    E(ANGL)=195.106    |
 | E(IMPR)=44.135     E(VDW )=24.960     E(CDIH)=19.001     E(NOE )=46.085     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02497     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=768.551         E(kin)=328.741       temperature=409.987    |
 | Etotal =439.810    grad(E)=63.033     E(BOND)=106.362    E(ANGL)=195.106    |
 | E(IMPR)=44.135     E(VDW )=29.121     E(CDIH)=19.001     E(NOE )=46.085     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=683.124         E(kin)=283.324       temperature=353.346    |
 | Etotal =399.800    grad(E)=61.705     E(BOND)=98.196     E(ANGL)=167.427    |
 | E(IMPR)=39.651     E(VDW )=22.038     E(CDIH)=9.178      E(NOE )=63.311     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00956     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=685.477         E(kin)=283.324       temperature=353.346    |
 | Etotal =402.153    grad(E)=61.721     E(BOND)=98.196     E(ANGL)=167.427    |
 | E(IMPR)=39.651     E(VDW )=24.391     E(CDIH)=9.178      E(NOE )=63.311     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=590.716         E(kin)=237.267       temperature=295.906    |
 | Etotal =353.449    grad(E)=54.014     E(BOND)=78.942     E(ANGL)=147.991    |
 | E(IMPR)=33.224     E(VDW )=17.784     E(CDIH)=15.922     E(NOE )=59.588     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986354     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=592.027         E(kin)=237.267       temperature=295.906    |
 | Etotal =354.760    grad(E)=54.025     E(BOND)=78.942     E(ANGL)=147.991    |
 | E(IMPR)=33.224     E(VDW )=19.095     E(CDIH)=15.922     E(NOE )=59.588     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=518.690         E(kin)=202.455       temperature=252.490    |
 | Etotal =316.236    grad(E)=50.293     E(BOND)=74.684     E(ANGL)=128.684    |
 | E(IMPR)=27.563     E(VDW )=14.123     E(CDIH)=17.149     E(NOE )=54.033     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00996     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=518.971         E(kin)=202.455       temperature=252.490    |
 | Etotal =316.516    grad(E)=50.292     E(BOND)=74.684     E(ANGL)=128.684    |
 | E(IMPR)=27.563     E(VDW )=14.403     E(CDIH)=17.149     E(NOE )=54.033     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=442.178         E(kin)=150.916       temperature=188.214    |
 | Etotal =291.262    grad(E)=50.154     E(BOND)=67.346     E(ANGL)=112.489    |
 | E(IMPR)=27.978     E(VDW )=10.375     E(CDIH)=13.253     E(NOE )=59.820     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.941071     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=441.286         E(kin)=150.916       temperature=188.214    |
 | Etotal =290.370    grad(E)=50.143     E(BOND)=67.346     E(ANGL)=112.489    |
 | E(IMPR)=27.978     E(VDW )=9.483      E(CDIH)=13.253     E(NOE )=59.820     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=346.338         E(kin)=126.003       temperature=157.144    |
 | Etotal =220.334    grad(E)=40.075     E(BOND)=51.508     E(ANGL)=75.431     |
 | E(IMPR)=17.858     E(VDW )=6.180      E(CDIH)=6.399      E(NOE )=62.957     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04763     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=345.240         E(kin)=126.003       temperature=157.144    |
 | Etotal =219.237    grad(E)=40.081     E(BOND)=51.508     E(ANGL)=75.431     |
 | E(IMPR)=17.858     E(VDW )=5.083      E(CDIH)=6.399      E(NOE )=62.957     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=267.374         E(kin)=75.588        temperature=94.269     |
 | Etotal =191.787    grad(E)=35.600     E(BOND)=36.955     E(ANGL)=63.013     |
 | E(IMPR)=17.538     E(VDW )=5.873      E(CDIH)=12.768     E(NOE )=55.640     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.942686     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =134.404    grad(E)=2.829      E(BOND)=6.639      E(ANGL)=25.317     |
 | E(IMPR)=3.945      E(VDW )=31.115     E(CDIH)=13.515     E(NOE )=53.874     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =128.723    grad(E)=1.565      E(BOND)=5.503      E(ANGL)=24.820     |
 | E(IMPR)=3.619      E(VDW )=26.417     E(CDIH)=13.326     E(NOE )=55.038     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =125.979    grad(E)=1.436      E(BOND)=4.999      E(ANGL)=23.917     |
 | E(IMPR)=3.393      E(VDW )=25.373     E(CDIH)=12.711     E(NOE )=55.588     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =124.016    grad(E)=1.274      E(BOND)=4.787      E(ANGL)=22.783     |
 | E(IMPR)=3.104      E(VDW )=24.611     E(CDIH)=12.375     E(NOE )=56.356     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.436    grad(E)=1.410      E(BOND)=4.621      E(ANGL)=21.915     |
 | E(IMPR)=2.914      E(VDW )=24.085     E(CDIH)=13.178     E(NOE )=55.723     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.074    grad(E)=1.128      E(BOND)=4.393      E(ANGL)=21.013     |
 | E(IMPR)=3.043      E(VDW )=23.803     E(CDIH)=12.314     E(NOE )=56.509     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.083    grad(E)=1.078      E(BOND)=4.311      E(ANGL)=20.939     |
 | E(IMPR)=2.939      E(VDW )=22.862     E(CDIH)=11.568     E(NOE )=57.463     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.243    grad(E)=1.126      E(BOND)=4.246      E(ANGL)=21.390     |
 | E(IMPR)=3.122      E(VDW )=22.183     E(CDIH)=11.567     E(NOE )=56.735     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.735    grad(E)=0.813      E(BOND)=4.069      E(ANGL)=21.094     |
 | E(IMPR)=3.043      E(VDW )=21.926     E(CDIH)=11.770     E(NOE )=56.834     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.331    grad(E)=0.518      E(BOND)=3.877      E(ANGL)=20.774     |
 | E(IMPR)=3.015      E(VDW )=21.979     E(CDIH)=11.591     E(NOE )=57.095     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.981    grad(E)=0.661      E(BOND)=4.057      E(ANGL)=20.571     |
 | E(IMPR)=3.072      E(VDW )=21.686     E(CDIH)=11.456     E(NOE )=57.138     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.689    grad(E)=0.376      E(BOND)=4.068      E(ANGL)=20.880     |
 | E(IMPR)=2.972      E(VDW )=21.236     E(CDIH)=11.275     E(NOE )=57.259     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0001 -----------------------
 | Etotal =117.390    grad(E)=0.664      E(BOND)=3.958      E(ANGL)=20.999     |
 | E(IMPR)=2.976      E(VDW )=21.120     E(CDIH)=11.342     E(NOE )=56.994     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.012    grad(E)=0.519      E(BOND)=3.938      E(ANGL)=20.745     |
 | E(IMPR)=2.967      E(VDW )=20.988     E(CDIH)=11.824     E(NOE )=56.550     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.606    grad(E)=0.811      E(BOND)=3.987      E(ANGL)=20.718     |
 | E(IMPR)=2.981      E(VDW )=20.708     E(CDIH)=11.901     E(NOE )=56.311     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.023    grad(E)=0.540      E(BOND)=4.053      E(ANGL)=20.421     |
 | E(IMPR)=3.001      E(VDW )=20.295     E(CDIH)=11.921     E(NOE )=56.333     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.583    grad(E)=0.767      E(BOND)=4.025      E(ANGL)=20.612     |
 | E(IMPR)=3.016      E(VDW )=19.908     E(CDIH)=12.124     E(NOE )=55.898     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.232    grad(E)=0.654      E(BOND)=3.947      E(ANGL)=20.692     |
 | E(IMPR)=3.006      E(VDW )=19.600     E(CDIH)=12.579     E(NOE )=55.408     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.979    grad(E)=0.483      E(BOND)=3.936      E(ANGL)=20.560     |
 | E(IMPR)=2.981      E(VDW )=19.503     E(CDIH)=12.675     E(NOE )=55.325     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.728    grad(E)=0.536      E(BOND)=4.018      E(ANGL)=20.565     |
 | E(IMPR)=3.023      E(VDW )=19.199     E(CDIH)=12.511     E(NOE )=55.412     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.491    grad(E)=0.568      E(BOND)=3.924      E(ANGL)=20.287     |
 | E(IMPR)=3.030      E(VDW )=19.164     E(CDIH)=12.449     E(NOE )=55.637     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.283    grad(E)=0.299      E(BOND)=3.961      E(ANGL)=20.210     |
 | E(IMPR)=3.004      E(VDW )=19.128     E(CDIH)=12.379     E(NOE )=55.601     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.176    grad(E)=0.321      E(BOND)=3.879      E(ANGL)=20.202     |
 | E(IMPR)=2.994      E(VDW )=19.087     E(CDIH)=12.344     E(NOE )=55.671     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.077    grad(E)=0.314      E(BOND)=3.905      E(ANGL)=20.269     |
 | E(IMPR)=2.998      E(VDW )=18.864     E(CDIH)=12.246     E(NOE )=55.796     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.977    grad(E)=0.305      E(BOND)=3.908      E(ANGL)=20.431     |
 | E(IMPR)=2.987      E(VDW )=18.583     E(CDIH)=12.120     E(NOE )=55.949     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.865    grad(E)=0.330      E(BOND)=3.938      E(ANGL)=20.432     |
 | E(IMPR)=2.999      E(VDW )=18.553     E(CDIH)=12.044     E(NOE )=55.900     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.756    grad(E)=0.392      E(BOND)=3.903      E(ANGL)=20.375     |
 | E(IMPR)=3.021      E(VDW )=18.627     E(CDIH)=12.123     E(NOE )=55.707     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.629    grad(E)=0.405      E(BOND)=3.935      E(ANGL)=20.479     |
 | E(IMPR)=3.040      E(VDW )=18.488     E(CDIH)=12.060     E(NOE )=55.625     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.467    grad(E)=0.425      E(BOND)=3.938      E(ANGL)=20.320     |
 | E(IMPR)=3.013      E(VDW )=18.527     E(CDIH)=11.847     E(NOE )=55.821     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.258    grad(E)=0.636      E(BOND)=3.940      E(ANGL)=20.313     |
 | E(IMPR)=2.947      E(VDW )=18.244     E(CDIH)=11.849     E(NOE )=55.965     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.061    grad(E)=0.467      E(BOND)=3.936      E(ANGL)=20.241     |
 | E(IMPR)=2.913      E(VDW )=17.869     E(CDIH)=12.081     E(NOE )=56.021     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.829    grad(E)=0.621      E(BOND)=4.011      E(ANGL)=20.093     |
 | E(IMPR)=2.941      E(VDW )=17.788     E(CDIH)=12.380     E(NOE )=55.615     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.481    grad(E)=0.651      E(BOND)=4.005      E(ANGL)=20.016     |
 | E(IMPR)=2.860      E(VDW )=17.443     E(CDIH)=12.589     E(NOE )=55.568     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.174    grad(E)=0.453      E(BOND)=3.819      E(ANGL)=19.761     |
 | E(IMPR)=2.931      E(VDW )=17.089     E(CDIH)=12.719     E(NOE )=55.855     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.944    grad(E)=0.464      E(BOND)=3.804      E(ANGL)=19.990     |
 | E(IMPR)=2.884      E(VDW )=16.947     E(CDIH)=12.504     E(NOE )=55.815     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.776    grad(E)=0.321      E(BOND)=3.756      E(ANGL)=20.006     |
 | E(IMPR)=2.846      E(VDW )=17.051     E(CDIH)=12.098     E(NOE )=56.019     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.706    grad(E)=0.245      E(BOND)=3.751      E(ANGL)=19.976     |
 | E(IMPR)=2.865      E(VDW )=17.055     E(CDIH)=11.969     E(NOE )=56.090     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.648    grad(E)=0.297      E(BOND)=3.755      E(ANGL)=19.986     |
 | E(IMPR)=2.870      E(VDW )=17.034     E(CDIH)=11.883     E(NOE )=56.120     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.593    grad(E)=0.280      E(BOND)=3.751      E(ANGL)=20.032     |
 | E(IMPR)=2.866      E(VDW )=17.049     E(CDIH)=11.705     E(NOE )=56.191     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.515    grad(E)=0.287      E(BOND)=3.755      E(ANGL)=20.163     |
 | E(IMPR)=2.874      E(VDW )=16.969     E(CDIH)=11.664     E(NOE )=56.091     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.085 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.085  E(NOE)=  41.727

 NOEPRI: RMS diff. =   0.083,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.083,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.830858E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.470  Energy=    0.013 C=    1.000 Equil=  -70.065 Delta=   -6.595
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.170  Energy=    0.034 C=    1.000 Equil=  -31.762 Delta=  -10.592
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.824
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.82437     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.371566E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.517
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.516623     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.363
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.363228     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_81.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_81.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    82.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.146494537E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.32199      0.08092      0.00632
         ang. mom. [amu A/ps]  :  17035.80433 -11991.68722  33053.06094
         kin. ener. [Kcal/mol] :      3.54459
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1544.642        E(kin)=765.113       temperature=954.207    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1934.061        E(kin)=807.253       temperature=1006.762   |
 | Etotal =1126.808   grad(E)=59.776     E(BOND)=233.862    E(ANGL)=359.359    |
 | E(IMPR)=103.134    E(VDW )=11.028     E(CDIH)=131.672    E(NOE )=287.753    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1880.082        E(kin)=835.220       temperature=1041.640   |
 | Etotal =1044.862   grad(E)=57.479     E(BOND)=197.111    E(ANGL)=368.439    |
 | E(IMPR)=114.908    E(VDW )=14.666     E(CDIH)=100.529    E(NOE )=249.208    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1747.941        E(kin)=842.817       temperature=1051.114   |
 | Etotal =905.124    grad(E)=55.050     E(BOND)=193.249    E(ANGL)=317.686    |
 | E(IMPR)=82.182     E(VDW )=17.212     E(CDIH)=99.401     E(NOE )=195.395    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1744.177        E(kin)=798.178       temperature=995.443    |
 | Etotal =945.999    grad(E)=55.155     E(BOND)=203.021    E(ANGL)=343.247    |
 | E(IMPR)=94.273     E(VDW )=19.294     E(CDIH)=89.782     E(NOE )=196.383    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1715.556        E(kin)=805.724       temperature=1004.855   |
 | Etotal =909.832    grad(E)=55.947     E(BOND)=204.224    E(ANGL)=377.386    |
 | E(IMPR)=73.985     E(VDW )=16.636     E(CDIH)=85.913     E(NOE )=151.688    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1661.431        E(kin)=780.761       temperature=973.722    |
 | Etotal =880.670    grad(E)=55.264     E(BOND)=184.571    E(ANGL)=372.491    |
 | E(IMPR)=62.344     E(VDW )=20.458     E(CDIH)=84.099     E(NOE )=156.705    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1676.977        E(kin)=809.732       temperature=1009.854   |
 | Etotal =867.244    grad(E)=52.487     E(BOND)=171.712    E(ANGL)=355.670    |
 | E(IMPR)=81.506     E(VDW )=18.983     E(CDIH)=84.308     E(NOE )=155.064    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1650.368        E(kin)=817.596       temperature=1019.660   |
 | Etotal =832.772    grad(E)=53.264     E(BOND)=209.257    E(ANGL)=313.470    |
 | E(IMPR)=65.038     E(VDW )=16.152     E(CDIH)=84.020     E(NOE )=144.836    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1629.947        E(kin)=812.647       temperature=1013.488   |
 | Etotal =817.300    grad(E)=51.482     E(BOND)=182.438    E(ANGL)=368.117    |
 | E(IMPR)=65.509     E(VDW )=14.771     E(CDIH)=90.908     E(NOE )=95.557     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1545.876        E(kin)=799.667       temperature=997.301    |
 | Etotal =746.209    grad(E)=55.593     E(BOND)=187.026    E(ANGL)=359.476    |
 | E(IMPR)=78.986     E(VDW )=16.336     E(CDIH)=67.948     E(NOE )=36.437     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1540.034        E(kin)=810.803       temperature=1011.188   |
 | Etotal =729.232    grad(E)=50.345     E(BOND)=163.241    E(ANGL)=349.913    |
 | E(IMPR)=113.147    E(VDW )=17.114     E(CDIH)=56.454     E(NOE )=29.363     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1526.349        E(kin)=811.870       temperature=1012.519   |
 | Etotal =714.479    grad(E)=53.111     E(BOND)=191.700    E(ANGL)=308.640    |
 | E(IMPR)=102.637    E(VDW )=18.616     E(CDIH)=68.647     E(NOE )=24.239     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1469.803        E(kin)=796.479       temperature=993.325    |
 | Etotal =673.323    grad(E)=51.224     E(BOND)=190.902    E(ANGL)=313.152    |
 | E(IMPR)=58.757     E(VDW )=19.794     E(CDIH)=67.471     E(NOE )=23.248     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1470.638        E(kin)=790.300       temperature=985.619    |
 | Etotal =680.338    grad(E)=52.867     E(BOND)=179.623    E(ANGL)=314.214    |
 | E(IMPR)=101.589    E(VDW )=19.660     E(CDIH)=50.318     E(NOE )=14.934     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1443.971        E(kin)=800.839       temperature=998.762    |
 | Etotal =643.132    grad(E)=49.733     E(BOND)=161.506    E(ANGL)=293.694    |
 | E(IMPR)=88.563     E(VDW )=20.190     E(CDIH)=40.711     E(NOE )=38.470     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1523.753        E(kin)=791.663       temperature=987.319    |
 | Etotal =732.090    grad(E)=52.865     E(BOND)=167.678    E(ANGL)=364.195    |
 | E(IMPR)=86.110     E(VDW )=22.563     E(CDIH)=66.124     E(NOE )=25.421     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1480.903        E(kin)=800.150       temperature=997.903    |
 | Etotal =680.753    grad(E)=53.025     E(BOND)=174.414    E(ANGL)=301.760    |
 | E(IMPR)=93.906     E(VDW )=26.532     E(CDIH)=58.984     E(NOE )=25.157     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1534.676        E(kin)=817.919       temperature=1020.064   |
 | Etotal =716.757    grad(E)=54.864     E(BOND)=189.634    E(ANGL)=346.000    |
 | E(IMPR)=70.852     E(VDW )=27.244     E(CDIH)=58.935     E(NOE )=24.093     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1530.772        E(kin)=808.762       temperature=1008.643   |
 | Etotal =722.010    grad(E)=54.546     E(BOND)=182.598    E(ANGL)=348.810    |
 | E(IMPR)=78.784     E(VDW )=26.248     E(CDIH)=69.726     E(NOE )=15.844     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1515.539        E(kin)=850.373       temperature=1060.538   |
 | Etotal =665.167    grad(E)=50.535     E(BOND)=175.213    E(ANGL)=305.836    |
 | E(IMPR)=84.024     E(VDW )=23.470     E(CDIH)=61.896     E(NOE )=14.728     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1543.683        E(kin)=812.313       temperature=1013.072   |
 | Etotal =731.370    grad(E)=55.494     E(BOND)=215.971    E(ANGL)=326.225    |
 | E(IMPR)=84.651     E(VDW )=24.637     E(CDIH)=65.770     E(NOE )=14.117     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1522.934        E(kin)=794.128       temperature=990.392    |
 | Etotal =728.806    grad(E)=51.788     E(BOND)=208.051    E(ANGL)=317.515    |
 | E(IMPR)=90.897     E(VDW )=26.697     E(CDIH)=56.581     E(NOE )=29.065     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1513.905        E(kin)=804.568       temperature=1003.412   |
 | Etotal =709.337    grad(E)=52.655     E(BOND)=181.820    E(ANGL)=330.500    |
 | E(IMPR)=102.167    E(VDW )=26.932     E(CDIH)=47.590     E(NOE )=20.327     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1552.367        E(kin)=835.520       temperature=1042.014   |
 | Etotal =716.847    grad(E)=50.928     E(BOND)=181.100    E(ANGL)=341.821    |
 | E(IMPR)=85.311     E(VDW )=28.469     E(CDIH)=43.445     E(NOE )=36.702     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1535.732        E(kin)=783.430       temperature=977.051    |
 | Etotal =752.302    grad(E)=55.699     E(BOND)=180.165    E(ANGL)=379.362    |
 | E(IMPR)=96.866     E(VDW )=26.005     E(CDIH)=43.426     E(NOE )=26.477     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1554.638        E(kin)=783.006       temperature=976.522    |
 | Etotal =771.632    grad(E)=56.742     E(BOND)=224.838    E(ANGL)=332.885    |
 | E(IMPR)=100.009    E(VDW )=27.905     E(CDIH)=39.393     E(NOE )=46.602     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1575.402        E(kin)=826.022       temperature=1030.168   |
 | Etotal =749.381    grad(E)=56.260     E(BOND)=203.641    E(ANGL)=371.350    |
 | E(IMPR)=96.547     E(VDW )=31.297     E(CDIH)=22.905     E(NOE )=23.641     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1568.167        E(kin)=832.393       temperature=1038.114   |
 | Etotal =735.775    grad(E)=54.382     E(BOND)=188.600    E(ANGL)=370.865    |
 | E(IMPR)=85.696     E(VDW )=33.307     E(CDIH)=38.992     E(NOE )=18.314     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1534.803        E(kin)=778.851       temperature=971.340    |
 | Etotal =755.953    grad(E)=52.782     E(BOND)=176.003    E(ANGL)=380.821    |
 | E(IMPR)=83.419     E(VDW )=29.421     E(CDIH)=59.894     E(NOE )=26.396     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1502.434        E(kin)=786.426       temperature=980.786    |
 | Etotal =716.009    grad(E)=55.662     E(BOND)=196.231    E(ANGL)=356.506    |
 | E(IMPR)=78.275     E(VDW )=26.746     E(CDIH)=36.725     E(NOE )=21.525     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1535.847        E(kin)=775.132       temperature=966.702    |
 | Etotal =760.715    grad(E)=56.006     E(BOND)=206.524    E(ANGL)=367.996    |
 | E(IMPR)=84.955     E(VDW )=23.539     E(CDIH)=49.328     E(NOE )=28.373     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1505.344        E(kin)=790.936       temperature=986.412    |
 | Etotal =714.408    grad(E)=54.775     E(BOND)=178.700    E(ANGL)=346.381    |
 | E(IMPR)=87.496     E(VDW )=23.705     E(CDIH)=39.861     E(NOE )=38.267     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1544.049        E(kin)=788.832       temperature=983.787    |
 | Etotal =755.217    grad(E)=57.386     E(BOND)=211.491    E(ANGL)=338.496    |
 | E(IMPR)=86.462     E(VDW )=19.688     E(CDIH)=54.161     E(NOE )=44.920     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1549.084        E(kin)=748.764       temperature=933.818    |
 | Etotal =800.320    grad(E)=59.415     E(BOND)=261.011    E(ANGL)=337.923    |
 | E(IMPR)=89.944     E(VDW )=16.923     E(CDIH)=54.534     E(NOE )=39.985     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1535.498        E(kin)=800.620       temperature=998.489    |
 | Etotal =734.878    grad(E)=55.550     E(BOND)=204.438    E(ANGL)=353.930    |
 | E(IMPR)=69.697     E(VDW )=19.890     E(CDIH)=59.035     E(NOE )=27.887     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1553.859        E(kin)=780.917       temperature=973.917    |
 | Etotal =772.941    grad(E)=56.018     E(BOND)=216.631    E(ANGL)=353.444    |
 | E(IMPR)=80.467     E(VDW )=22.428     E(CDIH)=62.141     E(NOE )=37.830     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1598.238        E(kin)=817.109       temperature=1019.053   |
 | Etotal =781.129    grad(E)=55.865     E(BOND)=180.617    E(ANGL)=373.282    |
 | E(IMPR)=68.613     E(VDW )=26.327     E(CDIH)=58.239     E(NOE )=74.051     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1613.088        E(kin)=831.890       temperature=1037.487   |
 | Etotal =781.198    grad(E)=55.089     E(BOND)=196.310    E(ANGL)=350.153    |
 | E(IMPR)=78.707     E(VDW )=31.341     E(CDIH)=50.553     E(NOE )=74.133     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1668.746        E(kin)=800.382       temperature=998.193    |
 | Etotal =868.364    grad(E)=57.740     E(BOND)=210.337    E(ANGL)=444.393    |
 | E(IMPR)=61.128     E(VDW )=36.824     E(CDIH)=53.543     E(NOE )=62.139     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1624.842        E(kin)=809.864       temperature=1010.017   |
 | Etotal =814.978    grad(E)=54.801     E(BOND)=184.228    E(ANGL)=395.785    |
 | E(IMPR)=79.152     E(VDW )=38.285     E(CDIH)=52.924     E(NOE )=64.604     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1638.980        E(kin)=867.928       temperature=1082.432   |
 | Etotal =771.051    grad(E)=55.228     E(BOND)=220.661    E(ANGL)=320.853    |
 | E(IMPR)=76.334     E(VDW )=39.394     E(CDIH)=50.891     E(NOE )=62.918     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1615.964        E(kin)=762.349       temperature=950.759    |
 | Etotal =853.616    grad(E)=59.136     E(BOND)=220.740    E(ANGL)=413.147    |
 | E(IMPR)=86.571     E(VDW )=38.796     E(CDIH)=47.083     E(NOE )=47.278     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1636.868        E(kin)=850.477       temperature=1060.668   |
 | Etotal =786.391    grad(E)=57.058     E(BOND)=221.969    E(ANGL)=349.364    |
 | E(IMPR)=71.995     E(VDW )=41.112     E(CDIH)=41.480     E(NOE )=60.471     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1604.434        E(kin)=796.285       temperature=993.082    |
 | Etotal =808.149    grad(E)=59.060     E(BOND)=223.594    E(ANGL)=334.807    |
 | E(IMPR)=98.921     E(VDW )=45.154     E(CDIH)=36.877     E(NOE )=68.797     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1616.682        E(kin)=796.978       temperature=993.947    |
 | Etotal =819.704    grad(E)=59.123     E(BOND)=212.842    E(ANGL)=387.963    |
 | E(IMPR)=69.782     E(VDW )=49.911     E(CDIH)=33.699     E(NOE )=65.508     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1592.761        E(kin)=809.212       temperature=1009.205   |
 | Etotal =783.549    grad(E)=56.518     E(BOND)=205.427    E(ANGL)=374.953    |
 | E(IMPR)=72.073     E(VDW )=57.533     E(CDIH)=42.456     E(NOE )=31.107     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1630.554        E(kin)=784.814       temperature=978.777    |
 | Etotal =845.740    grad(E)=57.088     E(BOND)=233.966    E(ANGL)=381.840    |
 | E(IMPR)=78.050     E(VDW )=58.345     E(CDIH)=57.113     E(NOE )=36.426     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1595.739        E(kin)=820.128       temperature=1022.818   |
 | Etotal =775.611    grad(E)=58.552     E(BOND)=219.920    E(ANGL)=327.302    |
 | E(IMPR)=76.560     E(VDW )=56.620     E(CDIH)=58.630     E(NOE )=36.579     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1602.896        E(kin)=776.750       temperature=968.720    |
 | Etotal =826.146    grad(E)=58.478     E(BOND)=192.395    E(ANGL)=428.113    |
 | E(IMPR)=75.114     E(VDW )=52.865     E(CDIH)=58.120     E(NOE )=19.539     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1618.202        E(kin)=830.943       temperature=1036.306   |
 | Etotal =787.259    grad(E)=56.384     E(BOND)=202.920    E(ANGL)=381.180    |
 | E(IMPR)=80.829     E(VDW )=51.502     E(CDIH)=51.106     E(NOE )=19.721     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1617.121        E(kin)=820.427       temperature=1023.191   |
 | Etotal =796.694    grad(E)=58.263     E(BOND)=220.188    E(ANGL)=361.472    |
 | E(IMPR)=77.955     E(VDW )=47.918     E(CDIH)=51.917     E(NOE )=37.243     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1622.145        E(kin)=819.647       temperature=1022.219   |
 | Etotal =802.498    grad(E)=57.549     E(BOND)=223.203    E(ANGL)=362.724    |
 | E(IMPR)=70.714     E(VDW )=47.213     E(CDIH)=68.524     E(NOE )=30.120     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1620.611        E(kin)=783.631       temperature=977.301    |
 | Etotal =836.980    grad(E)=58.769     E(BOND)=228.471    E(ANGL)=386.129    |
 | E(IMPR)=88.444     E(VDW )=40.703     E(CDIH)=61.823     E(NOE )=31.410     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1614.345        E(kin)=790.937       temperature=986.413    |
 | Etotal =823.408    grad(E)=60.490     E(BOND)=230.041    E(ANGL)=380.079    |
 | E(IMPR)=76.620     E(VDW )=34.095     E(CDIH)=51.874     E(NOE )=50.700     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1634.624        E(kin)=795.918       temperature=992.625    |
 | Etotal =838.705    grad(E)=57.985     E(BOND)=225.355    E(ANGL)=371.949    |
 | E(IMPR)=79.140     E(VDW )=28.491     E(CDIH)=58.794     E(NOE )=74.978     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1627.246        E(kin)=849.397       temperature=1059.321   |
 | Etotal =777.849    grad(E)=57.726     E(BOND)=207.621    E(ANGL)=340.793    |
 | E(IMPR)=74.743     E(VDW )=25.939     E(CDIH)=48.163     E(NOE )=80.590     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1645.207        E(kin)=823.868       temperature=1027.482   |
 | Etotal =821.340    grad(E)=55.819     E(BOND)=192.448    E(ANGL)=362.842    |
 | E(IMPR)=89.362     E(VDW )=24.266     E(CDIH)=60.054     E(NOE )=92.368     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1607.000        E(kin)=818.580       temperature=1020.888   |
 | Etotal =788.420    grad(E)=59.175     E(BOND)=221.322    E(ANGL)=384.103    |
 | E(IMPR)=70.647     E(VDW )=25.667     E(CDIH)=50.420     E(NOE )=36.261     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1577.214        E(kin)=742.369       temperature=925.841    |
 | Etotal =834.845    grad(E)=60.293     E(BOND)=223.318    E(ANGL)=408.442    |
 | E(IMPR)=87.283     E(VDW )=25.489     E(CDIH)=54.919     E(NOE )=35.393     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1585.646        E(kin)=794.029       temperature=990.269    |
 | Etotal =791.617    grad(E)=59.299     E(BOND)=247.523    E(ANGL)=348.473    |
 | E(IMPR)=70.547     E(VDW )=26.115     E(CDIH)=53.126     E(NOE )=45.833     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1629.685        E(kin)=854.213       temperature=1065.328   |
 | Etotal =775.471    grad(E)=56.089     E(BOND)=212.602    E(ANGL)=339.001    |
 | E(IMPR)=107.132    E(VDW )=24.841     E(CDIH)=52.418     E(NOE )=39.478     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1591.852        E(kin)=816.500       temperature=1018.293   |
 | Etotal =775.352    grad(E)=58.210     E(BOND)=235.728    E(ANGL)=356.712    |
 | E(IMPR)=79.799     E(VDW )=24.963     E(CDIH)=40.945     E(NOE )=37.205     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1581.190        E(kin)=808.988       temperature=1008.925   |
 | Etotal =772.202    grad(E)=57.435     E(BOND)=193.976    E(ANGL)=401.741    |
 | E(IMPR)=62.194     E(VDW )=25.089     E(CDIH)=39.118     E(NOE )=50.084     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1618.809        E(kin)=804.230       temperature=1002.992   |
 | Etotal =814.579    grad(E)=60.098     E(BOND)=213.515    E(ANGL)=404.629    |
 | E(IMPR)=80.041     E(VDW )=27.217     E(CDIH)=46.417     E(NOE )=42.760     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1584.859        E(kin)=818.766       temperature=1021.119   |
 | Etotal =766.094    grad(E)=58.005     E(BOND)=233.171    E(ANGL)=339.115    |
 | E(IMPR)=84.696     E(VDW )=26.379     E(CDIH)=51.268     E(NOE )=31.466     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1618.961        E(kin)=799.678       temperature=997.315    |
 | Etotal =819.283    grad(E)=61.753     E(BOND)=257.100    E(ANGL)=374.371    |
 | E(IMPR)=83.995     E(VDW )=28.764     E(CDIH)=47.812     E(NOE )=27.240     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1609.465        E(kin)=805.331       temperature=1004.364   |
 | Etotal =804.134    grad(E)=61.762     E(BOND)=246.027    E(ANGL)=340.314    |
 | E(IMPR)=93.775     E(VDW )=30.361     E(CDIH)=48.758     E(NOE )=44.899     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1581.876        E(kin)=840.402       temperature=1048.103   |
 | Etotal =741.474    grad(E)=57.502     E(BOND)=193.373    E(ANGL)=340.619    |
 | E(IMPR)=91.983     E(VDW )=30.496     E(CDIH)=42.951     E(NOE )=42.051     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1622.247        E(kin)=832.894       temperature=1038.740   |
 | Etotal =789.352    grad(E)=55.925     E(BOND)=213.622    E(ANGL)=376.705    |
 | E(IMPR)=99.253     E(VDW )=27.627     E(CDIH)=35.325     E(NOE )=36.820     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1624.823        E(kin)=794.314       temperature=990.625    |
 | Etotal =830.508    grad(E)=61.248     E(BOND)=258.324    E(ANGL)=390.025    |
 | E(IMPR)=76.649     E(VDW )=28.632     E(CDIH)=39.618     E(NOE )=37.259     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1609.014        E(kin)=824.135       temperature=1027.816   |
 | Etotal =784.879    grad(E)=58.874     E(BOND)=228.650    E(ANGL)=370.161    |
 | E(IMPR)=90.343     E(VDW )=30.703     E(CDIH)=50.563     E(NOE )=14.458     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1643.107        E(kin)=791.936       temperature=987.658    |
 | Etotal =851.171    grad(E)=59.823     E(BOND)=229.361    E(ANGL)=407.439    |
 | E(IMPR)=115.853    E(VDW )=34.571     E(CDIH)=48.780     E(NOE )=15.167     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1633.119        E(kin)=795.533       temperature=992.145    |
 | Etotal =837.586    grad(E)=62.802     E(BOND)=236.054    E(ANGL)=389.954    |
 | E(IMPR)=104.371    E(VDW )=30.036     E(CDIH)=45.146     E(NOE )=32.024     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1598.246        E(kin)=807.552       temperature=1007.134   |
 | Etotal =790.694    grad(E)=58.007     E(BOND)=227.152    E(ANGL)=330.918    |
 | E(IMPR)=112.954    E(VDW )=30.457     E(CDIH)=62.751     E(NOE )=26.462     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1632.683        E(kin)=767.091       temperature=956.673    |
 | Etotal =865.592    grad(E)=60.424     E(BOND)=251.421    E(ANGL)=391.366    |
 | E(IMPR)=102.800    E(VDW )=32.427     E(CDIH)=66.098     E(NOE )=21.480     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1643.039        E(kin)=858.907       temperature=1071.181   |
 | Etotal =784.132    grad(E)=59.241     E(BOND)=228.293    E(ANGL)=360.778    |
 | E(IMPR)=81.137     E(VDW )=28.235     E(CDIH)=68.148     E(NOE )=17.542     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1656.208        E(kin)=771.106       temperature=961.681    |
 | Etotal =885.102    grad(E)=62.140     E(BOND)=261.542    E(ANGL)=396.295    |
 | E(IMPR)=103.763    E(VDW )=24.861     E(CDIH)=64.621     E(NOE )=34.021     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1620.648        E(kin)=804.070       temperature=1002.792   |
 | Etotal =816.578    grad(E)=60.863     E(BOND)=251.043    E(ANGL)=371.755    |
 | E(IMPR)=91.758     E(VDW )=24.284     E(CDIH)=53.235     E(NOE )=24.502     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1610.565        E(kin)=838.830       temperature=1046.143   |
 | Etotal =771.734    grad(E)=58.573     E(BOND)=216.227    E(ANGL)=366.493    |
 | E(IMPR)=84.710     E(VDW )=26.011     E(CDIH)=65.314     E(NOE )=12.978     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1611.269        E(kin)=795.109       temperature=991.616    |
 | Etotal =816.160    grad(E)=61.344     E(BOND)=257.095    E(ANGL)=371.777    |
 | E(IMPR)=72.358     E(VDW )=26.248     E(CDIH)=70.981     E(NOE )=17.700     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1602.268        E(kin)=756.041       temperature=942.893    |
 | Etotal =846.227    grad(E)=61.311     E(BOND)=272.466    E(ANGL)=373.383    |
 | E(IMPR)=88.436     E(VDW )=25.682     E(CDIH)=69.187     E(NOE )=17.073     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1617.760        E(kin)=786.269       temperature=980.591    |
 | Etotal =831.492    grad(E)=63.428     E(BOND)=256.933    E(ANGL)=379.001    |
 | E(IMPR)=88.264     E(VDW )=23.137     E(CDIH)=58.605     E(NOE )=25.552     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1622.650        E(kin)=766.571       temperature=956.024    |
 | Etotal =856.079    grad(E)=62.624     E(BOND)=271.234    E(ANGL)=381.303    |
 | E(IMPR)=91.541     E(VDW )=21.276     E(CDIH)=61.773     E(NOE )=28.952     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1594.499        E(kin)=859.553       temperature=1071.986   |
 | Etotal =734.946    grad(E)=59.650     E(BOND)=240.871    E(ANGL)=348.769    |
 | E(IMPR)=49.817     E(VDW )=19.046     E(CDIH)=58.621     E(NOE )=17.822     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1592.074        E(kin)=875.481       temperature=1091.852   |
 | Etotal =716.593    grad(E)=55.143     E(BOND)=229.076    E(ANGL)=336.017    |
 | E(IMPR)=62.765     E(VDW )=20.359     E(CDIH)=47.083     E(NOE )=21.294     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1585.008        E(kin)=801.510       temperature=999.598    |
 | Etotal =783.498    grad(E)=59.792     E(BOND)=238.841    E(ANGL)=382.983    |
 | E(IMPR)=74.674     E(VDW )=19.904     E(CDIH)=45.116     E(NOE )=21.979     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1582.201        E(kin)=843.406       temperature=1051.849   |
 | Etotal =738.795    grad(E)=55.795     E(BOND)=189.699    E(ANGL)=383.437    |
 | E(IMPR)=60.257     E(VDW )=19.492     E(CDIH)=64.734     E(NOE )=21.176     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1581.680        E(kin)=811.337       temperature=1011.854   |
 | Etotal =770.344    grad(E)=60.913     E(BOND)=218.047    E(ANGL)=356.663    |
 | E(IMPR)=86.945     E(VDW )=17.712     E(CDIH)=72.117     E(NOE )=18.860     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1583.379        E(kin)=820.851       temperature=1023.720   |
 | Etotal =762.528    grad(E)=61.606     E(BOND)=217.363    E(ANGL)=388.600    |
 | E(IMPR)=70.165     E(VDW )=15.980     E(CDIH)=46.553     E(NOE )=23.866     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1581.405        E(kin)=792.348       temperature=988.173    |
 | Etotal =789.057    grad(E)=62.618     E(BOND)=269.254    E(ANGL)=346.420    |
 | E(IMPR)=91.105     E(VDW )=15.223     E(CDIH)=44.271     E(NOE )=22.784     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1570.741        E(kin)=812.425       temperature=1013.212   |
 | Etotal =758.316    grad(E)=63.471     E(BOND)=214.411    E(ANGL)=384.855    |
 | E(IMPR)=70.509     E(VDW )=16.283     E(CDIH)=52.974     E(NOE )=19.285     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1597.456        E(kin)=791.375       temperature=986.960    |
 | Etotal =806.081    grad(E)=62.713     E(BOND)=295.272    E(ANGL)=323.508    |
 | E(IMPR)=86.135     E(VDW )=15.005     E(CDIH)=62.530     E(NOE )=23.631     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1592.200        E(kin)=797.978       temperature=995.194    |
 | Etotal =794.221    grad(E)=64.861     E(BOND)=278.502    E(ANGL)=355.309    |
 | E(IMPR)=68.171     E(VDW )=15.252     E(CDIH)=56.674     E(NOE )=20.314     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1610.201        E(kin)=828.108       temperature=1032.771   |
 | Etotal =782.093    grad(E)=59.875     E(BOND)=242.438    E(ANGL)=371.610    |
 | E(IMPR)=67.372     E(VDW )=16.373     E(CDIH)=57.105     E(NOE )=27.195     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1616.688        E(kin)=806.097       temperature=1005.320   |
 | Etotal =810.591    grad(E)=61.483     E(BOND)=231.879    E(ANGL)=375.031    |
 | E(IMPR)=92.033     E(VDW )=16.570     E(CDIH)=63.347     E(NOE )=31.731     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1660.468        E(kin)=841.034       temperature=1048.891   |
 | Etotal =819.434    grad(E)=63.995     E(BOND)=236.193    E(ANGL)=380.198    |
 | E(IMPR)=82.753     E(VDW )=15.908     E(CDIH)=74.609     E(NOE )=29.774     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1644.786        E(kin)=829.962       temperature=1035.083   |
 | Etotal =814.824    grad(E)=61.118     E(BOND)=255.930    E(ANGL)=377.908    |
 | E(IMPR)=81.789     E(VDW )=15.664     E(CDIH)=56.330     E(NOE )=27.203     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1617.773        E(kin)=819.638       temperature=1022.207   |
 | Etotal =798.135    grad(E)=64.299     E(BOND)=272.369    E(ANGL)=348.566    |
 | E(IMPR)=72.526     E(VDW )=16.234     E(CDIH)=55.919     E(NOE )=32.520     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1599.817        E(kin)=754.143       temperature=940.526    |
 | Etotal =845.674    grad(E)=67.053     E(BOND)=269.705    E(ANGL)=401.316    |
 | E(IMPR)=68.558     E(VDW )=17.650     E(CDIH)=57.766     E(NOE )=30.679     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1610.172        E(kin)=821.508       temperature=1024.540   |
 | Etotal =788.663    grad(E)=64.390     E(BOND)=289.281    E(ANGL)=346.497    |
 | E(IMPR)=61.924     E(VDW )=17.653     E(CDIH)=50.805     E(NOE )=22.504     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1641.265        E(kin)=792.025       temperature=987.770    |
 | Etotal =849.240    grad(E)=65.169     E(BOND)=266.577    E(ANGL)=410.880    |
 | E(IMPR)=60.965     E(VDW )=17.458     E(CDIH)=45.402     E(NOE )=47.957     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1596.238        E(kin)=821.526       temperature=1024.562   |
 | Etotal =774.712    grad(E)=63.269     E(BOND)=232.977    E(ANGL)=386.832    |
 | E(IMPR)=76.451     E(VDW )=17.915     E(CDIH)=39.838     E(NOE )=20.698     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1586.763        E(kin)=811.305       temperature=1011.814   |
 | Etotal =775.458    grad(E)=61.773     E(BOND)=261.882    E(ANGL)=352.556    |
 | E(IMPR)=83.984     E(VDW )=18.418     E(CDIH)=44.711     E(NOE )=13.907     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1622.838        E(kin)=814.521       temperature=1015.826   |
 | Etotal =808.317    grad(E)=63.001     E(BOND)=230.639    E(ANGL)=397.880    |
 | E(IMPR)=68.728     E(VDW )=18.060     E(CDIH)=70.565     E(NOE )=22.443     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1633.744        E(kin)=813.969       temperature=1015.137   |
 | Etotal =819.775    grad(E)=64.250     E(BOND)=253.997    E(ANGL)=371.682    |
 | E(IMPR)=79.627     E(VDW )=18.235     E(CDIH)=70.876     E(NOE )=25.360     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1599.298        E(kin)=810.655       temperature=1011.004   |
 | Etotal =788.643    grad(E)=63.198     E(BOND)=258.289    E(ANGL)=354.095    |
 | E(IMPR)=70.098     E(VDW )=17.646     E(CDIH)=50.157     E(NOE )=38.358     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1579.496        E(kin)=794.840       temperature=991.280    |
 | Etotal =784.657    grad(E)=63.161     E(BOND)=240.400    E(ANGL)=370.048    |
 | E(IMPR)=79.693     E(VDW )=18.411     E(CDIH)=37.399     E(NOE )=38.706     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1633.442        E(kin)=804.250       temperature=1003.016   |
 | Etotal =829.192    grad(E)=66.115     E(BOND)=281.057    E(ANGL)=361.278    |
 | E(IMPR)=72.140     E(VDW )=18.858     E(CDIH)=43.837     E(NOE )=52.023     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1642.444        E(kin)=835.038       temperature=1041.413   |
 | Etotal =807.407    grad(E)=63.069     E(BOND)=253.187    E(ANGL)=357.328    |
 | E(IMPR)=95.232     E(VDW )=19.218     E(CDIH)=42.860     E(NOE )=39.581     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1624.068        E(kin)=761.109       temperature=949.213    |
 | Etotal =862.959    grad(E)=69.454     E(BOND)=296.709    E(ANGL)=365.038    |
 | E(IMPR)=98.525     E(VDW )=16.999     E(CDIH)=38.997     E(NOE )=46.691     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1617.214        E(kin)=797.733       temperature=994.888    |
 | Etotal =819.481    grad(E)=65.250     E(BOND)=238.750    E(ANGL)=388.933    |
 | E(IMPR)=89.233     E(VDW )=16.351     E(CDIH)=47.579     E(NOE )=38.635     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1614.046        E(kin)=802.646       temperature=1001.016   |
 | Etotal =811.400    grad(E)=62.928     E(BOND)=272.038    E(ANGL)=369.781    |
 | E(IMPR)=74.865     E(VDW )=16.061     E(CDIH)=54.917     E(NOE )=23.738     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1601.240        E(kin)=825.737       temperature=1029.813   |
 | Etotal =775.504    grad(E)=63.644     E(BOND)=247.729    E(ANGL)=352.249    |
 | E(IMPR)=82.905     E(VDW )=15.797     E(CDIH)=45.344     E(NOE )=31.480     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1577.380        E(kin)=787.638       temperature=982.299    |
 | Etotal =789.742    grad(E)=65.631     E(BOND)=249.684    E(ANGL)=386.248    |
 | E(IMPR)=73.306     E(VDW )=19.270     E(CDIH)=37.346     E(NOE )=23.888     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1590.329        E(kin)=760.545       temperature=948.509    |
 | Etotal =829.784    grad(E)=66.170     E(BOND)=261.713    E(ANGL)=402.773    |
 | E(IMPR)=81.459     E(VDW )=21.376     E(CDIH)=42.250     E(NOE )=20.213     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1589.518        E(kin)=756.843       temperature=943.893    |
 | Etotal =832.675    grad(E)=64.789     E(BOND)=278.283    E(ANGL)=395.037    |
 | E(IMPR)=78.061     E(VDW )=24.905     E(CDIH)=39.408     E(NOE )=16.981     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1590.051        E(kin)=780.628       temperature=973.557    |
 | Etotal =809.423    grad(E)=65.384     E(BOND)=271.307    E(ANGL)=363.835    |
 | E(IMPR)=84.873     E(VDW )=30.735     E(CDIH)=34.188     E(NOE )=24.485     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1633.181        E(kin)=830.316       temperature=1035.524   |
 | Etotal =802.865    grad(E)=62.510     E(BOND)=254.997    E(ANGL)=365.063    |
 | E(IMPR)=84.884     E(VDW )=37.494     E(CDIH)=39.667     E(NOE )=20.760     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1633.767        E(kin)=824.677       temperature=1028.491   |
 | Etotal =809.090    grad(E)=65.882     E(BOND)=263.540    E(ANGL)=359.730    |
 | E(IMPR)=67.928     E(VDW )=42.564     E(CDIH)=47.725     E(NOE )=27.604     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1658.385        E(kin)=803.333       temperature=1001.872   |
 | Etotal =855.052    grad(E)=65.875     E(BOND)=302.221    E(ANGL)=377.773    |
 | E(IMPR)=78.979     E(VDW )=45.401     E(CDIH)=37.745     E(NOE )=12.933     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1639.907        E(kin)=784.778       temperature=978.732    |
 | Etotal =855.129    grad(E)=64.552     E(BOND)=259.987    E(ANGL)=410.102    |
 | E(IMPR)=75.133     E(VDW )=48.961     E(CDIH)=29.819     E(NOE )=31.127     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1649.110        E(kin)=781.266       temperature=974.351    |
 | Etotal =867.844    grad(E)=68.453     E(BOND)=289.923    E(ANGL)=386.263    |
 | E(IMPR)=75.625     E(VDW )=51.082     E(CDIH)=26.935     E(NOE )=38.016     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1679.257        E(kin)=734.839       temperature=916.450    |
 | Etotal =944.418    grad(E)=69.580     E(BOND)=326.080    E(ANGL)=425.439    |
 | E(IMPR)=78.874     E(VDW )=51.129     E(CDIH)=34.278     E(NOE )=28.618     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1696.019        E(kin)=824.908       temperature=1028.780   |
 | Etotal =871.111    grad(E)=68.244     E(BOND)=299.287    E(ANGL)=372.162    |
 | E(IMPR)=95.127     E(VDW )=49.647     E(CDIH)=32.768     E(NOE )=22.120     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1688.325        E(kin)=811.701       temperature=1012.309   |
 | Etotal =876.623    grad(E)=69.257     E(BOND)=288.317    E(ANGL)=414.579    |
 | E(IMPR)=71.095     E(VDW )=44.057     E(CDIH)=36.231     E(NOE )=22.345     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1702.861        E(kin)=784.592       temperature=978.499    |
 | Etotal =918.269    grad(E)=69.604     E(BOND)=280.848    E(ANGL)=443.533    |
 | E(IMPR)=89.218     E(VDW )=39.118     E(CDIH)=39.763     E(NOE )=25.789     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1662.253        E(kin)=803.838       temperature=1002.502   |
 | Etotal =858.416    grad(E)=65.896     E(BOND)=265.289    E(ANGL)=406.672    |
 | E(IMPR)=97.021     E(VDW )=37.384     E(CDIH)=34.095     E(NOE )=17.955     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1625.086        E(kin)=811.242       temperature=1011.736   |
 | Etotal =813.844    grad(E)=65.885     E(BOND)=259.570    E(ANGL)=369.579    |
 | E(IMPR)=91.199     E(VDW )=37.361     E(CDIH)=35.555     E(NOE )=20.580     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1647.284        E(kin)=809.606       temperature=1009.696   |
 | Etotal =837.678    grad(E)=64.696     E(BOND)=261.530    E(ANGL)=389.729    |
 | E(IMPR)=82.878     E(VDW )=39.468     E(CDIH)=36.821     E(NOE )=27.252     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1650.608        E(kin)=796.252       temperature=993.042    |
 | Etotal =854.356    grad(E)=66.149     E(BOND)=282.967    E(ANGL)=382.404    |
 | E(IMPR)=94.403     E(VDW )=39.814     E(CDIH)=30.313     E(NOE )=24.454     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1645.396        E(kin)=819.358       temperature=1021.857   |
 | Etotal =826.039    grad(E)=65.889     E(BOND)=284.799    E(ANGL)=376.374    |
 | E(IMPR)=76.604     E(VDW )=36.758     E(CDIH)=35.459     E(NOE )=16.045     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1627.538        E(kin)=807.945       temperature=1007.624   |
 | Etotal =819.593    grad(E)=64.020     E(BOND)=247.746    E(ANGL)=387.699    |
 | E(IMPR)=87.271     E(VDW )=35.050     E(CDIH)=39.855     E(NOE )=21.973     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1592.110        E(kin)=752.183       temperature=938.081    |
 | Etotal =839.927    grad(E)=67.119     E(BOND)=275.781    E(ANGL)=375.190    |
 | E(IMPR)=92.851     E(VDW )=31.492     E(CDIH)=40.938     E(NOE )=23.675     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1610.936        E(kin)=806.913       temperature=1006.337   |
 | Etotal =804.023    grad(E)=62.722     E(BOND)=255.869    E(ANGL)=365.955    |
 | E(IMPR)=97.120     E(VDW )=26.886     E(CDIH)=39.571     E(NOE )=18.622     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1596.404        E(kin)=826.053       temperature=1030.208   |
 | Etotal =770.351    grad(E)=64.013     E(BOND)=270.189    E(ANGL)=347.109    |
 | E(IMPR)=68.160     E(VDW )=23.727     E(CDIH)=34.073     E(NOE )=27.093     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1578.760        E(kin)=786.337       temperature=980.676    |
 | Etotal =792.423    grad(E)=64.400     E(BOND)=264.261    E(ANGL)=368.257    |
 | E(IMPR)=81.113     E(VDW )=22.574     E(CDIH)=31.668     E(NOE )=24.550     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1627.651        E(kin)=789.459       temperature=984.569    |
 | Etotal =838.192    grad(E)=69.749     E(BOND)=296.427    E(ANGL)=382.393    |
 | E(IMPR)=87.330     E(VDW )=19.570     E(CDIH)=29.888     E(NOE )=22.584     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1598.539        E(kin)=793.556       temperature=989.679    |
 | Etotal =804.983    grad(E)=66.205     E(BOND)=242.210    E(ANGL)=409.898    |
 | E(IMPR)=70.031     E(VDW )=18.348     E(CDIH)=34.832     E(NOE )=29.665     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1603.398        E(kin)=763.823       temperature=952.598    |
 | Etotal =839.575    grad(E)=67.525     E(BOND)=284.232    E(ANGL)=397.540    |
 | E(IMPR)=84.222     E(VDW )=18.288     E(CDIH)=37.863     E(NOE )=17.430     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1612.649        E(kin)=794.004       temperature=990.238    |
 | Etotal =818.645    grad(E)=64.779     E(BOND)=244.904    E(ANGL)=410.162    |
 | E(IMPR)=84.080     E(VDW )=19.761     E(CDIH)=41.469     E(NOE )=18.270     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1593.929        E(kin)=795.246       temperature=991.787    |
 | Etotal =798.683    grad(E)=64.490     E(BOND)=282.531    E(ANGL)=366.038    |
 | E(IMPR)=76.690     E(VDW )=20.375     E(CDIH)=35.723     E(NOE )=17.327     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1619.640        E(kin)=766.213       temperature=955.578    |
 | Etotal =853.427    grad(E)=67.065     E(BOND)=290.715    E(ANGL)=402.989    |
 | E(IMPR)=76.914     E(VDW )=20.917     E(CDIH)=43.211     E(NOE )=18.682     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1642.761        E(kin)=827.810       temperature=1032.399   |
 | Etotal =814.952    grad(E)=64.704     E(BOND)=255.199    E(ANGL)=386.812    |
 | E(IMPR)=78.021     E(VDW )=21.690     E(CDIH)=50.639     E(NOE )=22.591     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1642.763        E(kin)=829.137       temperature=1034.054   |
 | Etotal =813.626    grad(E)=63.576     E(BOND)=259.075    E(ANGL)=374.249    |
 | E(IMPR)=81.481     E(VDW )=22.909     E(CDIH)=52.876     E(NOE )=23.036     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1657.177        E(kin)=836.403       temperature=1043.116   |
 | Etotal =820.774    grad(E)=63.606     E(BOND)=243.064    E(ANGL)=405.889    |
 | E(IMPR)=70.524     E(VDW )=21.126     E(CDIH)=55.917     E(NOE )=24.254     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1641.695        E(kin)=795.454       temperature=992.047    |
 | Etotal =846.241    grad(E)=68.950     E(BOND)=265.855    E(ANGL)=383.750    |
 | E(IMPR)=95.967     E(VDW )=20.396     E(CDIH)=61.359     E(NOE )=18.913     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1660.819        E(kin)=835.448       temperature=1041.925   |
 | Etotal =825.371    grad(E)=65.477     E(BOND)=266.404    E(ANGL)=384.340    |
 | E(IMPR)=90.777     E(VDW )=18.953     E(CDIH)=50.237     E(NOE )=14.660     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1643.620        E(kin)=775.002       temperature=966.539    |
 | Etotal =868.618    grad(E)=66.805     E(BOND)=267.997    E(ANGL)=436.959    |
 | E(IMPR)=89.222     E(VDW )=16.952     E(CDIH)=41.595     E(NOE )=15.892     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1630.745        E(kin)=819.797       temperature=1022.406   |
 | Etotal =810.947    grad(E)=65.891     E(BOND)=242.003    E(ANGL)=410.318    |
 | E(IMPR)=85.838     E(VDW )=16.334     E(CDIH)=44.518     E(NOE )=11.936     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1628.865        E(kin)=793.794       temperature=989.976    |
 | Etotal =835.071    grad(E)=66.027     E(BOND)=296.524    E(ANGL)=377.091    |
 | E(IMPR)=71.996     E(VDW )=16.001     E(CDIH)=46.943     E(NOE )=26.517     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1589.627        E(kin)=827.148       temperature=1031.573   |
 | Etotal =762.479    grad(E)=63.079     E(BOND)=266.332    E(ANGL)=334.687    |
 | E(IMPR)=78.298     E(VDW )=16.859     E(CDIH)=45.522     E(NOE )=20.781     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1634.306        E(kin)=783.798       temperature=977.509    |
 | Etotal =850.508    grad(E)=69.106     E(BOND)=280.514    E(ANGL)=389.859    |
 | E(IMPR)=84.487     E(VDW )=16.642     E(CDIH)=54.185     E(NOE )=24.821     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1620.094        E(kin)=833.194       temperature=1039.114   |
 | Etotal =786.899    grad(E)=65.287     E(BOND)=248.495    E(ANGL)=379.951    |
 | E(IMPR)=74.936     E(VDW )=19.524     E(CDIH)=43.974     E(NOE )=20.019     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1659.084        E(kin)=796.782       temperature=993.703    |
 | Etotal =862.302    grad(E)=68.710     E(BOND)=265.838    E(ANGL)=423.017    |
 | E(IMPR)=97.150     E(VDW )=19.276     E(CDIH)=41.821     E(NOE )=15.201     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1624.716        E(kin)=827.159       temperature=1031.587   |
 | Etotal =797.556    grad(E)=66.644     E(BOND)=254.189    E(ANGL)=374.084    |
 | E(IMPR)=87.093     E(VDW )=19.322     E(CDIH)=35.592     E(NOE )=27.277     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1623.090        E(kin)=797.151       temperature=994.163    |
 | Etotal =825.938    grad(E)=64.711     E(BOND)=274.843    E(ANGL)=381.936    |
 | E(IMPR)=88.776     E(VDW )=19.647     E(CDIH)=32.699     E(NOE )=28.038     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1605.289        E(kin)=783.748       temperature=977.447    |
 | Etotal =821.541    grad(E)=66.324     E(BOND)=299.801    E(ANGL)=337.911    |
 | E(IMPR)=81.536     E(VDW )=19.671     E(CDIH)=46.553     E(NOE )=36.070     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1645.440        E(kin)=802.996       temperature=1001.452   |
 | Etotal =842.444    grad(E)=67.992     E(BOND)=281.972    E(ANGL)=392.959    |
 | E(IMPR)=68.622     E(VDW )=18.133     E(CDIH)=48.415     E(NOE )=32.343     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1659.607        E(kin)=789.386       temperature=984.479    |
 | Etotal =870.221    grad(E)=68.062     E(BOND)=281.999    E(ANGL)=414.435    |
 | E(IMPR)=62.362     E(VDW )=17.291     E(CDIH)=48.548     E(NOE )=45.586     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1629.964        E(kin)=842.816       temperature=1051.114   |
 | Etotal =787.148    grad(E)=64.810     E(BOND)=263.747    E(ANGL)=353.192    |
 | E(IMPR)=88.919     E(VDW )=16.676     E(CDIH)=52.695     E(NOE )=11.918     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1622.189        E(kin)=821.282       temperature=1024.258   |
 | Etotal =800.907    grad(E)=66.141     E(BOND)=278.980    E(ANGL)=370.361    |
 | E(IMPR)=72.543     E(VDW )=14.412     E(CDIH)=46.725     E(NOE )=17.887     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1615.404        E(kin)=785.564       temperature=979.712    |
 | Etotal =829.840    grad(E)=66.367     E(BOND)=239.213    E(ANGL)=434.651    |
 | E(IMPR)=83.628     E(VDW )=15.340     E(CDIH)=40.802     E(NOE )=16.205     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1613.438        E(kin)=769.893       temperature=960.169    |
 | Etotal =843.544    grad(E)=66.237     E(BOND)=240.734    E(ANGL)=423.887    |
 | E(IMPR)=108.767    E(VDW )=17.477     E(CDIH)=33.752     E(NOE )=18.927     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1646.459        E(kin)=783.285       temperature=976.869    |
 | Etotal =863.174    grad(E)=68.015     E(BOND)=260.165    E(ANGL)=450.823    |
 | E(IMPR)=85.100     E(VDW )=18.612     E(CDIH)=36.267     E(NOE )=12.207     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1611.132        E(kin)=846.029       temperature=1055.121   |
 | Etotal =765.103    grad(E)=65.336     E(BOND)=231.909    E(ANGL)=380.100    |
 | E(IMPR)=74.032     E(VDW )=19.345     E(CDIH)=40.305     E(NOE )=19.411     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1598.343        E(kin)=790.624       temperature=986.023    |
 | Etotal =807.719    grad(E)=66.088     E(BOND)=293.878    E(ANGL)=364.628    |
 | E(IMPR)=73.916     E(VDW )=19.714     E(CDIH)=38.014     E(NOE )=17.567     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1627.951        E(kin)=783.554       temperature=977.206    |
 | Etotal =844.397    grad(E)=69.487     E(BOND)=283.637    E(ANGL)=405.215    |
 | E(IMPR)=73.085     E(VDW )=18.221     E(CDIH)=48.206     E(NOE )=16.033     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1604.017        E(kin)=828.448       temperature=1033.194   |
 | Etotal =775.570    grad(E)=63.930     E(BOND)=249.732    E(ANGL)=365.681    |
 | E(IMPR)=86.688     E(VDW )=17.643     E(CDIH)=33.997     E(NOE )=21.828     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1609.861        E(kin)=847.074       temperature=1056.423   |
 | Etotal =762.787    grad(E)=66.757     E(BOND)=261.849    E(ANGL)=347.247    |
 | E(IMPR)=80.612     E(VDW )=17.574     E(CDIH)=38.409     E(NOE )=17.096     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1616.214        E(kin)=827.737       temperature=1032.308   |
 | Etotal =788.477    grad(E)=66.815     E(BOND)=267.635    E(ANGL)=376.452    |
 | E(IMPR)=60.957     E(VDW )=21.578     E(CDIH)=41.950     E(NOE )=19.905     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1633.094        E(kin)=782.253       temperature=975.583    |
 | Etotal =850.841    grad(E)=68.512     E(BOND)=291.412    E(ANGL)=400.373    |
 | E(IMPR)=83.122     E(VDW )=21.932     E(CDIH)=45.538     E(NOE )=8.464      |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1646.757        E(kin)=811.760       temperature=1012.383   |
 | Etotal =834.997    grad(E)=68.349     E(BOND)=286.793    E(ANGL)=410.719    |
 | E(IMPR)=66.798     E(VDW )=20.638     E(CDIH)=37.837     E(NOE )=12.211     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1624.499        E(kin)=799.261       temperature=996.795    |
 | Etotal =825.237    grad(E)=69.609     E(BOND)=296.537    E(ANGL)=379.822    |
 | E(IMPR)=76.645     E(VDW )=15.452     E(CDIH)=41.854     E(NOE )=14.928     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1619.497        E(kin)=778.759       temperature=971.225    |
 | Etotal =840.738    grad(E)=69.108     E(BOND)=302.776    E(ANGL)=369.804    |
 | E(IMPR)=100.550    E(VDW )=14.912     E(CDIH)=37.615     E(NOE )=15.081     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1610.678        E(kin)=787.653       temperature=982.318    |
 | Etotal =823.025    grad(E)=70.019     E(BOND)=265.169    E(ANGL)=413.535    |
 | E(IMPR)=83.639     E(VDW )=13.747     E(CDIH)=35.770     E(NOE )=11.165     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1617.891        E(kin)=807.999       temperature=1007.691   |
 | Etotal =809.893    grad(E)=65.396     E(BOND)=288.521    E(ANGL)=365.815    |
 | E(IMPR)=81.863     E(VDW )=14.640     E(CDIH)=43.177     E(NOE )=15.877     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1612.589        E(kin)=826.878       temperature=1031.237   |
 | Etotal =785.711    grad(E)=65.723     E(BOND)=268.464    E(ANGL)=368.338    |
 | E(IMPR)=80.726     E(VDW )=15.444     E(CDIH)=38.508     E(NOE )=14.231     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1606.204        E(kin)=794.831       temperature=991.269    |
 | Etotal =811.373    grad(E)=66.587     E(BOND)=273.418    E(ANGL)=371.128    |
 | E(IMPR)=84.552     E(VDW )=15.532     E(CDIH)=39.649     E(NOE )=27.093     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1606.016        E(kin)=805.859       temperature=1005.023   |
 | Etotal =800.157    grad(E)=68.380     E(BOND)=249.659    E(ANGL)=404.365    |
 | E(IMPR)=71.643     E(VDW )=15.575     E(CDIH)=42.080     E(NOE )=16.834     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1593.228        E(kin)=799.295       temperature=996.836    |
 | Etotal =793.933    grad(E)=67.492     E(BOND)=300.313    E(ANGL)=357.925    |
 | E(IMPR)=69.610     E(VDW )=16.615     E(CDIH)=37.307     E(NOE )=12.164     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1598.638        E(kin)=791.241       temperature=986.791    |
 | Etotal =807.397    grad(E)=66.680     E(BOND)=287.268    E(ANGL)=363.203    |
 | E(IMPR)=72.653     E(VDW )=17.521     E(CDIH)=46.806     E(NOE )=19.946     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1603.545        E(kin)=787.862       temperature=982.577    |
 | Etotal =815.684    grad(E)=69.742     E(BOND)=286.987    E(ANGL)=390.308    |
 | E(IMPR)=72.921     E(VDW )=17.821     E(CDIH)=32.400     E(NOE )=15.246     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1593.299        E(kin)=821.779       temperature=1024.877   |
 | Etotal =771.520    grad(E)=64.967     E(BOND)=259.706    E(ANGL)=387.186    |
 | E(IMPR)=68.428     E(VDW )=17.612     E(CDIH)=28.558     E(NOE )=10.029     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1603.916        E(kin)=820.408       temperature=1023.168   |
 | Etotal =783.508    grad(E)=65.079     E(BOND)=288.359    E(ANGL)=362.460    |
 | E(IMPR)=67.416     E(VDW )=17.758     E(CDIH)=31.095     E(NOE )=16.421     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1579.500        E(kin)=815.457       temperature=1016.992   |
 | Etotal =764.043    grad(E)=66.223     E(BOND)=285.821    E(ANGL)=332.660    |
 | E(IMPR)=75.506     E(VDW )=15.064     E(CDIH)=33.761     E(NOE )=21.231     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1604.488        E(kin)=797.505       temperature=994.604    |
 | Etotal =806.983    grad(E)=69.177     E(BOND)=293.473    E(ANGL)=368.127    |
 | E(IMPR)=66.097     E(VDW )=15.070     E(CDIH)=42.189     E(NOE )=22.028     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1608.155        E(kin)=816.884       temperature=1018.773   |
 | Etotal =791.271    grad(E)=67.724     E(BOND)=252.828    E(ANGL)=397.442    |
 | E(IMPR)=62.911     E(VDW )=15.413     E(CDIH)=37.400     E(NOE )=25.277     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1599.261        E(kin)=801.475       temperature=999.556    |
 | Etotal =797.786    grad(E)=67.426     E(BOND)=272.562    E(ANGL)=377.636    |
 | E(IMPR)=76.357     E(VDW )=15.864     E(CDIH)=39.001     E(NOE )=16.365     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1619.379        E(kin)=781.152       temperature=974.210    |
 | Etotal =838.227    grad(E)=69.382     E(BOND)=272.154    E(ANGL)=401.159    |
 | E(IMPR)=87.889     E(VDW )=15.922     E(CDIH)=39.749     E(NOE )=21.355     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1615.326        E(kin)=811.935       temperature=1012.600   |
 | Etotal =803.391    grad(E)=67.198     E(BOND)=279.009    E(ANGL)=361.445    |
 | E(IMPR)=85.059     E(VDW )=15.975     E(CDIH)=47.982     E(NOE )=13.920     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1598.649        E(kin)=760.997       temperature=949.073    |
 | Etotal =837.652    grad(E)=70.019     E(BOND)=296.014    E(ANGL)=364.894    |
 | E(IMPR)=87.884     E(VDW )=16.106     E(CDIH)=49.061     E(NOE )=23.692     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1629.374        E(kin)=778.198       temperature=970.526    |
 | Etotal =851.176    grad(E)=69.812     E(BOND)=283.520    E(ANGL)=406.184    |
 | E(IMPR)=67.889     E(VDW )=16.903     E(CDIH)=51.846     E(NOE )=24.833     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1639.192        E(kin)=792.217       temperature=988.010    |
 | Etotal =846.975    grad(E)=68.004     E(BOND)=281.070    E(ANGL)=384.737    |
 | E(IMPR)=87.917     E(VDW )=17.775     E(CDIH)=58.159     E(NOE )=17.318     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1610.885        E(kin)=751.973       temperature=937.819    |
 | Etotal =858.911    grad(E)=70.573     E(BOND)=313.573    E(ANGL)=391.772    |
 | E(IMPR)=73.485     E(VDW )=18.206     E(CDIH)=55.022     E(NOE )=6.853      |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1614.438        E(kin)=822.518       temperature=1025.799   |
 | Etotal =791.920    grad(E)=65.623     E(BOND)=292.615    E(ANGL)=354.119    |
 | E(IMPR)=75.679     E(VDW )=19.651     E(CDIH)=37.320     E(NOE )=12.536     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1625.423        E(kin)=801.834       temperature=1000.003   |
 | Etotal =823.590    grad(E)=68.059     E(BOND)=285.307    E(ANGL)=371.016    |
 | E(IMPR)=83.373     E(VDW )=22.929     E(CDIH)=39.514     E(NOE )=21.450     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1630.422        E(kin)=835.668       temperature=1042.199   |
 | Etotal =794.754    grad(E)=66.596     E(BOND)=251.825    E(ANGL)=361.197    |
 | E(IMPR)=93.260     E(VDW )=23.954     E(CDIH)=43.609     E(NOE )=20.909     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1613.209        E(kin)=821.481       temperature=1024.505   |
 | Etotal =791.728    grad(E)=65.780     E(BOND)=260.424    E(ANGL)=340.887    |
 | E(IMPR)=87.591     E(VDW )=26.579     E(CDIH)=47.546     E(NOE )=28.701     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1636.787        E(kin)=787.739       temperature=982.424    |
 | Etotal =849.048    grad(E)=66.477     E(BOND)=315.494    E(ANGL)=343.330    |
 | E(IMPR)=94.672     E(VDW )=30.879     E(CDIH)=55.575     E(NOE )=9.098      |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1662.460        E(kin)=755.844       temperature=942.647    |
 | Etotal =906.616    grad(E)=70.671     E(BOND)=294.845    E(ANGL)=422.658    |
 | E(IMPR)=80.955     E(VDW )=32.309     E(CDIH)=63.440     E(NOE )=12.409     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1658.507        E(kin)=846.116       temperature=1055.229   |
 | Etotal =812.391    grad(E)=66.602     E(BOND)=295.339    E(ANGL)=345.965    |
 | E(IMPR)=76.628     E(VDW )=32.200     E(CDIH)=48.181     E(NOE )=14.078     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1637.950        E(kin)=776.757       temperature=968.728    |
 | Etotal =861.194    grad(E)=70.985     E(BOND)=307.136    E(ANGL)=399.578    |
 | E(IMPR)=61.771     E(VDW )=34.725     E(CDIH)=47.783     E(NOE )=10.201     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1652.965        E(kin)=795.305       temperature=991.860    |
 | Etotal =857.660    grad(E)=69.042     E(BOND)=272.068    E(ANGL)=404.660    |
 | E(IMPR)=76.712     E(VDW )=34.053     E(CDIH)=45.995     E(NOE )=24.173     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1675.791        E(kin)=818.940       temperature=1021.337   |
 | Etotal =856.852    grad(E)=71.098     E(BOND)=304.805    E(ANGL)=388.351    |
 | E(IMPR)=64.827     E(VDW )=33.280     E(CDIH)=44.977     E(NOE )=20.612     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1641.897        E(kin)=837.894       temperature=1044.975   |
 | Etotal =804.003    grad(E)=65.509     E(BOND)=266.548    E(ANGL)=365.127    |
 | E(IMPR)=86.888     E(VDW )=31.993     E(CDIH)=44.229     E(NOE )=9.218      |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1637.760        E(kin)=814.997       temperature=1016.419   |
 | Etotal =822.763    grad(E)=66.833     E(BOND)=259.792    E(ANGL)=392.035    |
 | E(IMPR)=75.835     E(VDW )=31.474     E(CDIH)=43.931     E(NOE )=19.696     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1633.328        E(kin)=857.237       temperature=1069.099   |
 | Etotal =776.091    grad(E)=66.496     E(BOND)=282.717    E(ANGL)=345.813    |
 | E(IMPR)=64.880     E(VDW )=32.856     E(CDIH)=37.943     E(NOE )=11.882     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1672.421        E(kin)=774.313       temperature=965.680    |
 | Etotal =898.109    grad(E)=72.054     E(BOND)=316.166    E(ANGL)=405.553    |
 | E(IMPR)=80.874     E(VDW )=33.356     E(CDIH)=46.705     E(NOE )=15.454     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1674.463        E(kin)=801.240       temperature=999.262    |
 | Etotal =873.223    grad(E)=72.374     E(BOND)=312.542    E(ANGL)=397.739    |
 | E(IMPR)=64.114     E(VDW )=32.988     E(CDIH)=45.616     E(NOE )=20.224     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1648.807        E(kin)=823.495       temperature=1027.017   |
 | Etotal =825.313    grad(E)=67.600     E(BOND)=299.311    E(ANGL)=342.858    |
 | E(IMPR)=94.565     E(VDW )=32.772     E(CDIH)=44.855     E(NOE )=10.951     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1665.053        E(kin)=824.041       temperature=1027.698   |
 | Etotal =841.012    grad(E)=71.397     E(BOND)=292.562    E(ANGL)=350.017    |
 | E(IMPR)=105.826    E(VDW )=31.094     E(CDIH)=47.983     E(NOE )=13.530     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1627.884        E(kin)=795.184       temperature=991.710    |
 | Etotal =832.700    grad(E)=70.474     E(BOND)=285.008    E(ANGL)=375.094    |
 | E(IMPR)=99.979     E(VDW )=29.009     E(CDIH)=33.077     E(NOE )=10.533     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1636.380        E(kin)=820.645       temperature=1023.463   |
 | Etotal =815.736    grad(E)=68.324     E(BOND)=273.693    E(ANGL)=388.240    |
 | E(IMPR)=84.480     E(VDW )=27.516     E(CDIH)=28.553     E(NOE )=13.255     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1616.945        E(kin)=802.904       temperature=1001.337   |
 | Etotal =814.041    grad(E)=71.910     E(BOND)=303.768    E(ANGL)=348.385    |
 | E(IMPR)=83.616     E(VDW )=25.187     E(CDIH)=32.523     E(NOE )=20.561     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1637.190        E(kin)=772.363       temperature=963.248    |
 | Etotal =864.827    grad(E)=71.255     E(BOND)=309.591    E(ANGL)=398.690    |
 | E(IMPR)=76.878     E(VDW )=21.900     E(CDIH)=31.770     E(NOE )=25.998     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1622.646        E(kin)=802.802       temperature=1001.210   |
 | Etotal =819.844    grad(E)=66.899     E(BOND)=258.842    E(ANGL)=393.622    |
 | E(IMPR)=88.317     E(VDW )=21.842     E(CDIH)=34.370     E(NOE )=22.850     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1631.599        E(kin)=819.251       temperature=1021.725   |
 | Etotal =812.348    grad(E)=69.176     E(BOND)=282.970    E(ANGL)=371.457    |
 | E(IMPR)=84.491     E(VDW )=21.328     E(CDIH)=37.113     E(NOE )=14.989     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1636.529        E(kin)=814.410       temperature=1015.688   |
 | Etotal =822.119    grad(E)=69.575     E(BOND)=295.505    E(ANGL)=353.418    |
 | E(IMPR)=95.058     E(VDW )=21.657     E(CDIH)=44.467     E(NOE )=12.013     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1625.534        E(kin)=785.094       temperature=979.126    |
 | Etotal =840.441    grad(E)=73.149     E(BOND)=324.733    E(ANGL)=345.910    |
 | E(IMPR)=88.852     E(VDW )=20.456     E(CDIH)=43.916     E(NOE )=16.574     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1638.473        E(kin)=789.603       temperature=984.749    |
 | Etotal =848.870    grad(E)=72.368     E(BOND)=295.784    E(ANGL)=384.147    |
 | E(IMPR)=84.159     E(VDW )=18.850     E(CDIH)=42.372     E(NOE )=23.558     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1619.010        E(kin)=780.059       temperature=972.846    |
 | Etotal =838.952    grad(E)=69.525     E(BOND)=280.570    E(ANGL)=365.033    |
 | E(IMPR)=110.301    E(VDW )=17.894     E(CDIH)=38.795     E(NOE )=26.359     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1627.412        E(kin)=822.419       temperature=1025.675   |
 | Etotal =804.993    grad(E)=68.530     E(BOND)=264.727    E(ANGL)=369.500    |
 | E(IMPR)=92.894     E(VDW )=16.493     E(CDIH)=36.871     E(NOE )=24.507     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1630.906        E(kin)=776.857       temperature=968.853    |
 | Etotal =854.048    grad(E)=69.857     E(BOND)=297.365    E(ANGL)=381.389    |
 | E(IMPR)=103.845    E(VDW )=16.184     E(CDIH)=30.924     E(NOE )=24.342     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1630.748        E(kin)=781.095       temperature=974.139    |
 | Etotal =849.653    grad(E)=71.076     E(BOND)=294.196    E(ANGL)=378.375    |
 | E(IMPR)=103.716    E(VDW )=15.219     E(CDIH)=29.603     E(NOE )=28.545     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1664.055        E(kin)=832.942       temperature=1038.799   |
 | Etotal =831.114    grad(E)=67.802     E(BOND)=283.505    E(ANGL)=350.410    |
 | E(IMPR)=110.677    E(VDW )=14.283     E(CDIH)=34.729     E(NOE )=37.509     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1675.372        E(kin)=765.154       temperature=954.257    |
 | Etotal =910.219    grad(E)=73.953     E(BOND)=319.084    E(ANGL)=410.448    |
 | E(IMPR)=117.846    E(VDW )=14.269     E(CDIH)=25.520     E(NOE )=23.051     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1690.383        E(kin)=801.163       temperature=999.166    |
 | Etotal =889.220    grad(E)=71.451     E(BOND)=284.109    E(ANGL)=426.497    |
 | E(IMPR)=94.333     E(VDW )=13.241     E(CDIH)=36.430     E(NOE )=34.610     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1686.122        E(kin)=797.478       temperature=994.570    |
 | Etotal =888.645    grad(E)=70.727     E(BOND)=295.951    E(ANGL)=434.782    |
 | E(IMPR)=88.464     E(VDW )=12.613     E(CDIH)=37.396     E(NOE )=19.438     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1634.018        E(kin)=806.655       temperature=1006.016   |
 | Etotal =827.363    grad(E)=70.506     E(BOND)=287.222    E(ANGL)=366.374    |
 | E(IMPR)=94.220     E(VDW )=12.220     E(CDIH)=32.778     E(NOE )=34.549     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1656.796        E(kin)=824.245       temperature=1027.953   |
 | Etotal =832.550    grad(E)=68.243     E(BOND)=264.057    E(ANGL)=388.322    |
 | E(IMPR)=114.188    E(VDW )=12.645     E(CDIH)=32.863     E(NOE )=20.475     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1652.825        E(kin)=780.499       temperature=973.396    |
 | Etotal =872.326    grad(E)=73.681     E(BOND)=347.918    E(ANGL)=352.627    |
 | E(IMPR)=98.646     E(VDW )=13.029     E(CDIH)=32.478     E(NOE )=27.627     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1630.745        E(kin)=807.620       temperature=1007.219   |
 | Etotal =823.125    grad(E)=66.974     E(BOND)=261.009    E(ANGL)=400.285    |
 | E(IMPR)=92.238     E(VDW )=14.409     E(CDIH)=31.115     E(NOE )=24.068     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1633.964        E(kin)=829.129       temperature=1034.044   |
 | Etotal =804.835    grad(E)=67.456     E(BOND)=258.888    E(ANGL)=400.248    |
 | E(IMPR)=82.751     E(VDW )=14.943     E(CDIH)=25.452     E(NOE )=22.553     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1648.148        E(kin)=808.855       temperature=1008.759   |
 | Etotal =839.293    grad(E)=68.242     E(BOND)=279.791    E(ANGL)=381.107    |
 | E(IMPR)=90.845     E(VDW )=17.708     E(CDIH)=42.841     E(NOE )=27.001     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1634.978        E(kin)=784.603       temperature=978.513    |
 | Etotal =850.375    grad(E)=68.652     E(BOND)=290.037    E(ANGL)=388.839    |
 | E(IMPR)=89.043     E(VDW )=22.883     E(CDIH)=35.124     E(NOE )=24.448     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1650.706        E(kin)=786.875       temperature=981.347    |
 | Etotal =863.831    grad(E)=71.045     E(BOND)=293.916    E(ANGL)=391.434    |
 | E(IMPR)=91.898     E(VDW )=23.930     E(CDIH)=39.768     E(NOE )=22.885     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1629.533        E(kin)=812.772       temperature=1013.645   |
 | Etotal =816.760    grad(E)=66.991     E(BOND)=267.579    E(ANGL)=404.915    |
 | E(IMPR)=62.540     E(VDW )=26.293     E(CDIH)=38.024     E(NOE )=17.410     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1614.985        E(kin)=741.851       temperature=925.195    |
 | Etotal =873.135    grad(E)=68.118     E(BOND)=263.669    E(ANGL)=405.059    |
 | E(IMPR)=119.365    E(VDW )=27.881     E(CDIH)=32.003     E(NOE )=25.157     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1636.007        E(kin)=791.880       temperature=987.589    |
 | Etotal =844.127    grad(E)=68.813     E(BOND)=294.331    E(ANGL)=360.520    |
 | E(IMPR)=91.549     E(VDW )=30.648     E(CDIH)=36.350     E(NOE )=30.730     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1626.307        E(kin)=825.996       temperature=1030.137   |
 | Etotal =800.311    grad(E)=68.068     E(BOND)=289.443    E(ANGL)=359.736    |
 | E(IMPR)=64.366     E(VDW )=30.428     E(CDIH)=41.405     E(NOE )=14.933     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1613.970        E(kin)=793.397       temperature=989.481    |
 | Etotal =820.573    grad(E)=64.978     E(BOND)=268.578    E(ANGL)=379.738    |
 | E(IMPR)=83.549     E(VDW )=33.237     E(CDIH)=39.164     E(NOE )=16.307     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1633.696        E(kin)=835.907       temperature=1042.497   |
 | Etotal =797.788    grad(E)=67.505     E(BOND)=253.004    E(ANGL)=381.247    |
 | E(IMPR)=71.152     E(VDW )=34.781     E(CDIH)=46.239     E(NOE )=11.366     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1640.630        E(kin)=846.681       temperature=1055.934   |
 | Etotal =793.948    grad(E)=65.651     E(BOND)=284.023    E(ANGL)=331.968    |
 | E(IMPR)=76.387     E(VDW )=31.871     E(CDIH)=57.690     E(NOE )=12.010     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1674.347        E(kin)=843.171       temperature=1051.556   |
 | Etotal =831.177    grad(E)=69.005     E(BOND)=262.564    E(ANGL)=392.481    |
 | E(IMPR)=79.612     E(VDW )=29.869     E(CDIH)=55.991     E(NOE )=10.659     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1649.386        E(kin)=806.909       temperature=1006.332   |
 | Etotal =842.478    grad(E)=67.721     E(BOND)=284.484    E(ANGL)=360.325    |
 | E(IMPR)=96.908     E(VDW )=29.173     E(CDIH)=48.115     E(NOE )=23.473     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1631.264        E(kin)=784.147       temperature=977.945    |
 | Etotal =847.117    grad(E)=70.813     E(BOND)=313.151    E(ANGL)=359.038    |
 | E(IMPR)=85.847     E(VDW )=27.016     E(CDIH)=44.548     E(NOE )=17.517     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1640.766        E(kin)=788.020       temperature=982.775    |
 | Etotal =852.746    grad(E)=69.265     E(BOND)=290.732    E(ANGL)=384.832    |
 | E(IMPR)=92.657     E(VDW )=26.133     E(CDIH)=44.060     E(NOE )=14.333     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1634.954        E(kin)=809.491       temperature=1009.553   |
 | Etotal =825.463    grad(E)=67.962     E(BOND)=271.203    E(ANGL)=369.338    |
 | E(IMPR)=104.419    E(VDW )=25.025     E(CDIH)=35.161     E(NOE )=20.317     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1611.803        E(kin)=830.168       temperature=1035.340   |
 | Etotal =781.635    grad(E)=68.356     E(BOND)=273.826    E(ANGL)=357.302    |
 | E(IMPR)=70.184     E(VDW )=23.725     E(CDIH)=28.837     E(NOE )=27.760     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1624.835        E(kin)=787.139       temperature=981.676    |
 | Etotal =837.696    grad(E)=70.745     E(BOND)=279.837    E(ANGL)=383.686    |
 | E(IMPR)=88.381     E(VDW )=23.710     E(CDIH)=37.108     E(NOE )=24.975     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1596.220        E(kin)=794.559       temperature=990.930    |
 | Etotal =801.661    grad(E)=68.841     E(BOND)=278.980    E(ANGL)=381.312    |
 | E(IMPR)=78.062     E(VDW )=23.000     E(CDIH)=25.389     E(NOE )=14.917     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1620.675        E(kin)=848.421       temperature=1058.104   |
 | Etotal =772.254    grad(E)=68.469     E(BOND)=268.771    E(ANGL)=332.523    |
 | E(IMPR)=87.946     E(VDW )=26.935     E(CDIH)=25.047     E(NOE )=31.032     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1595.119        E(kin)=737.505       temperature=919.775    |
 | Etotal =857.614    grad(E)=71.573     E(BOND)=315.738    E(ANGL)=366.754    |
 | E(IMPR)=88.669     E(VDW )=27.695     E(CDIH)=28.126     E(NOE )=30.633     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1614.352        E(kin)=808.776       temperature=1008.661   |
 | Etotal =805.575    grad(E)=67.924     E(BOND)=258.133    E(ANGL)=380.487    |
 | E(IMPR)=94.639     E(VDW )=28.089     E(CDIH)=26.419     E(NOE )=17.808     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1598.019        E(kin)=815.865       temperature=1017.501   |
 | Etotal =782.155    grad(E)=68.699     E(BOND)=294.778    E(ANGL)=340.784    |
 | E(IMPR)=77.472     E(VDW )=26.070     E(CDIH)=23.858     E(NOE )=19.193     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1615.581        E(kin)=812.253       temperature=1012.997   |
 | Etotal =803.327    grad(E)=66.392     E(BOND)=274.972    E(ANGL)=364.535    |
 | E(IMPR)=96.251     E(VDW )=23.762     E(CDIH)=30.071     E(NOE )=13.736     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1609.355        E(kin)=794.981       temperature=991.457    |
 | Etotal =814.373    grad(E)=71.789     E(BOND)=289.035    E(ANGL)=371.214    |
 | E(IMPR)=76.599     E(VDW )=22.646     E(CDIH)=32.820     E(NOE )=22.058     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1629.078        E(kin)=829.822       temperature=1034.908   |
 | Etotal =799.256    grad(E)=68.195     E(BOND)=288.579    E(ANGL)=361.537    |
 | E(IMPR)=67.433     E(VDW )=21.726     E(CDIH)=27.334     E(NOE )=32.647     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1613.343        E(kin)=801.103       temperature=999.091    |
 | Etotal =812.240    grad(E)=69.742     E(BOND)=287.423    E(ANGL)=401.736    |
 | E(IMPR)=58.855     E(VDW )=18.827     E(CDIH)=21.299     E(NOE )=24.100     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1608.775        E(kin)=855.773       temperature=1067.273   |
 | Etotal =753.002    grad(E)=66.183     E(BOND)=268.759    E(ANGL)=351.858    |
 | E(IMPR)=72.834     E(VDW )=16.814     E(CDIH)=29.882     E(NOE )=12.855     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1599.846        E(kin)=794.570       temperature=990.944    |
 | Etotal =805.276    grad(E)=66.818     E(BOND)=262.437    E(ANGL)=394.112    |
 | E(IMPR)=84.568     E(VDW )=14.687     E(CDIH)=27.365     E(NOE )=22.106     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1587.467        E(kin)=761.646       temperature=949.883    |
 | Etotal =825.820    grad(E)=71.510     E(BOND)=273.148    E(ANGL)=400.402    |
 | E(IMPR)=82.146     E(VDW )=14.374     E(CDIH)=26.886     E(NOE )=28.864     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1590.080        E(kin)=848.938       temperature=1058.748   |
 | Etotal =741.142    grad(E)=65.337     E(BOND)=254.448    E(ANGL)=333.591    |
 | E(IMPR)=82.616     E(VDW )=14.281     E(CDIH)=34.119     E(NOE )=22.087     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1622.393        E(kin)=755.088       temperature=941.703    |
 | Etotal =867.306    grad(E)=73.632     E(BOND)=292.337    E(ANGL)=399.362    |
 | E(IMPR)=99.871     E(VDW )=14.658     E(CDIH)=41.342     E(NOE )=19.737     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1639.791        E(kin)=792.279       temperature=988.086    |
 | Etotal =847.512    grad(E)=69.722     E(BOND)=295.404    E(ANGL)=379.282    |
 | E(IMPR)=90.574     E(VDW )=14.494     E(CDIH)=38.518     E(NOE )=29.239     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1594.026        E(kin)=779.468       temperature=972.110    |
 | Etotal =814.557    grad(E)=69.158     E(BOND)=290.331    E(ANGL)=369.896    |
 | E(IMPR)=78.374     E(VDW )=14.871     E(CDIH)=43.516     E(NOE )=17.569     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2664.555        E(kin)=821.952       temperature=1025.093   |
 | Etotal =1842.602   grad(E)=142.972    E(BOND)=302.529    E(ANGL)=918.260    |
 | E(IMPR)=545.520    E(VDW )=15.344     E(CDIH)=48.315     E(NOE )=12.634     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1818.113        E(kin)=830.193       temperature=1035.371   |
 | Etotal =987.920    grad(E)=102.742    E(BOND)=291.184    E(ANGL)=424.594    |
 | E(IMPR)=178.006    E(VDW )=17.576     E(CDIH)=53.035     E(NOE )=23.525     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1754.646        E(kin)=766.261       temperature=955.639    |
 | Etotal =988.384    grad(E)=101.968    E(BOND)=313.859    E(ANGL)=397.361    |
 | E(IMPR)=172.521    E(VDW )=18.182     E(CDIH)=67.733     E(NOE )=18.730     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1742.399        E(kin)=790.151       temperature=985.432    |
 | Etotal =952.249    grad(E)=99.312     E(BOND)=319.724    E(ANGL)=421.481    |
 | E(IMPR)=123.777    E(VDW )=17.491     E(CDIH)=59.546     E(NOE )=10.231     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1727.302        E(kin)=801.849       temperature=1000.021   |
 | Etotal =925.453    grad(E)=101.247    E(BOND)=263.395    E(ANGL)=455.886    |
 | E(IMPR)=123.931    E(VDW )=17.736     E(CDIH)=43.559     E(NOE )=20.946     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1724.035        E(kin)=806.073       temperature=1005.290   |
 | Etotal =917.962    grad(E)=101.711    E(BOND)=272.655    E(ANGL)=409.028    |
 | E(IMPR)=163.660    E(VDW )=17.214     E(CDIH)=41.662     E(NOE )=13.743     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1710.700        E(kin)=803.165       temperature=1001.662   |
 | Etotal =907.536    grad(E)=95.524     E(BOND)=312.295    E(ANGL)=413.202    |
 | E(IMPR)=104.256    E(VDW )=15.626     E(CDIH)=40.776     E(NOE )=21.380     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1705.659        E(kin)=815.808       temperature=1017.430   |
 | Etotal =889.851    grad(E)=95.718     E(BOND)=284.938    E(ANGL)=396.200    |
 | E(IMPR)=122.120    E(VDW )=14.053     E(CDIH)=38.872     E(NOE )=33.669     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1688.084        E(kin)=851.318       temperature=1061.717   |
 | Etotal =836.766    grad(E)=92.756     E(BOND)=243.918    E(ANGL)=396.071    |
 | E(IMPR)=121.168    E(VDW )=13.760     E(CDIH)=38.346     E(NOE )=23.503     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1706.260        E(kin)=870.813       temperature=1086.030   |
 | Etotal =835.447    grad(E)=92.722     E(BOND)=248.948    E(ANGL)=392.912    |
 | E(IMPR)=117.440    E(VDW )=14.613     E(CDIH)=39.845     E(NOE )=21.689     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1711.631        E(kin)=818.241       temperature=1020.465   |
 | Etotal =893.390    grad(E)=101.673    E(BOND)=251.475    E(ANGL)=435.753    |
 | E(IMPR)=143.584    E(VDW )=13.573     E(CDIH)=28.820     E(NOE )=20.185     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1673.761        E(kin)=783.431       temperature=977.052    |
 | Etotal =890.330    grad(E)=94.813     E(BOND)=271.817    E(ANGL)=430.271    |
 | E(IMPR)=127.640    E(VDW )=13.888     E(CDIH)=26.182     E(NOE )=20.532     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1721.135        E(kin)=795.901       temperature=992.603    |
 | Etotal =925.234    grad(E)=99.641     E(BOND)=310.006    E(ANGL)=437.115    |
 | E(IMPR)=117.069    E(VDW )=14.724     E(CDIH)=22.216     E(NOE )=24.103     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1689.444        E(kin)=798.395       temperature=995.713    |
 | Etotal =891.049    grad(E)=96.825     E(BOND)=287.236    E(ANGL)=419.752    |
 | E(IMPR)=122.735    E(VDW )=15.769     E(CDIH)=24.025     E(NOE )=21.532     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1691.544        E(kin)=794.277       temperature=990.578    |
 | Etotal =897.267    grad(E)=102.101    E(BOND)=282.640    E(ANGL)=418.513    |
 | E(IMPR)=127.554    E(VDW )=16.162     E(CDIH)=29.849     E(NOE )=22.550     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1696.254        E(kin)=785.688       temperature=979.866    |
 | Etotal =910.566    grad(E)=96.759     E(BOND)=269.362    E(ANGL)=466.316    |
 | E(IMPR)=107.589    E(VDW )=16.481     E(CDIH)=29.507     E(NOE )=21.311     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1682.815        E(kin)=827.472       temperature=1031.977   |
 | Etotal =855.343    grad(E)=94.847     E(BOND)=295.751    E(ANGL)=398.305    |
 | E(IMPR)=93.235     E(VDW )=15.878     E(CDIH)=26.630     E(NOE )=25.545     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1690.072        E(kin)=812.313       temperature=1013.072   |
 | Etotal =877.759    grad(E)=93.311     E(BOND)=271.899    E(ANGL)=412.281    |
 | E(IMPR)=128.153    E(VDW )=15.068     E(CDIH)=29.876     E(NOE )=20.482     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1684.763        E(kin)=791.260       temperature=986.816    |
 | Etotal =893.503    grad(E)=96.197     E(BOND)=344.242    E(ANGL)=382.510    |
 | E(IMPR)=101.126    E(VDW )=17.189     E(CDIH)=22.409     E(NOE )=26.027     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1681.752        E(kin)=839.618       temperature=1047.125   |
 | Etotal =842.134    grad(E)=95.289     E(BOND)=288.078    E(ANGL)=397.934    |
 | E(IMPR)=99.480     E(VDW )=19.420     E(CDIH)=21.444     E(NOE )=15.778     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1678.428        E(kin)=855.436       temperature=1066.852   |
 | Etotal =822.993    grad(E)=93.303     E(BOND)=293.446    E(ANGL)=349.538    |
 | E(IMPR)=119.305    E(VDW )=22.242     E(CDIH)=26.505     E(NOE )=11.956     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1708.020        E(kin)=824.984       temperature=1028.875   |
 | Etotal =883.036    grad(E)=96.872     E(BOND)=294.598    E(ANGL)=383.438    |
 | E(IMPR)=132.826    E(VDW )=23.611     E(CDIH)=31.252     E(NOE )=17.311     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1704.072        E(kin)=830.490       temperature=1035.741   |
 | Etotal =873.583    grad(E)=91.886     E(BOND)=280.321    E(ANGL)=379.815    |
 | E(IMPR)=129.128    E(VDW )=24.652     E(CDIH)=32.375     E(NOE )=27.292     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1714.080        E(kin)=815.405       temperature=1016.928   |
 | Etotal =898.675    grad(E)=95.584     E(BOND)=274.811    E(ANGL)=420.264    |
 | E(IMPR)=130.346    E(VDW )=24.245     E(CDIH)=27.626     E(NOE )=21.384     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1705.610        E(kin)=794.954       temperature=991.423    |
 | Etotal =910.656    grad(E)=98.641     E(BOND)=313.010    E(ANGL)=397.046    |
 | E(IMPR)=127.859    E(VDW )=24.338     E(CDIH)=28.095     E(NOE )=20.309     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1708.521        E(kin)=847.223       temperature=1056.610   |
 | Etotal =861.298    grad(E)=92.928     E(BOND)=273.798    E(ANGL)=400.799    |
 | E(IMPR)=106.043    E(VDW )=21.862     E(CDIH)=33.894     E(NOE )=24.903     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1702.191        E(kin)=790.809       temperature=986.254    |
 | Etotal =911.382    grad(E)=96.275     E(BOND)=278.081    E(ANGL)=448.630    |
 | E(IMPR)=100.500    E(VDW )=21.667     E(CDIH)=36.148     E(NOE )=26.356     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1700.411        E(kin)=766.193       temperature=955.553    |
 | Etotal =934.218    grad(E)=97.128     E(BOND)=291.519    E(ANGL)=438.972    |
 | E(IMPR)=128.329    E(VDW )=21.035     E(CDIH)=29.250     E(NOE )=25.114     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1719.602        E(kin)=831.003       temperature=1036.381   |
 | Etotal =888.599    grad(E)=97.268     E(BOND)=261.642    E(ANGL)=441.930    |
 | E(IMPR)=112.219    E(VDW )=19.343     E(CDIH)=25.280     E(NOE )=28.185     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1689.335        E(kin)=788.040       temperature=982.800    |
 | Etotal =901.295    grad(E)=95.725     E(BOND)=308.035    E(ANGL)=430.117    |
 | E(IMPR)=95.301     E(VDW )=19.121     E(CDIH)=33.232     E(NOE )=15.489     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1671.365        E(kin)=790.988       temperature=986.476    |
 | Etotal =880.378    grad(E)=92.082     E(BOND)=276.986    E(ANGL)=429.311    |
 | E(IMPR)=96.136     E(VDW )=18.495     E(CDIH)=36.021     E(NOE )=23.429     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1714.989        E(kin)=795.274       temperature=991.822    |
 | Etotal =919.715    grad(E)=98.936     E(BOND)=285.458    E(ANGL)=419.485    |
 | E(IMPR)=124.604    E(VDW )=17.667     E(CDIH)=41.320     E(NOE )=31.181     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1724.390        E(kin)=796.422       temperature=993.254    |
 | Etotal =927.968    grad(E)=100.774    E(BOND)=315.479    E(ANGL)=386.569    |
 | E(IMPR)=149.257    E(VDW )=16.804     E(CDIH)=37.078     E(NOE )=22.781     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1698.508        E(kin)=756.472       temperature=943.431    |
 | Etotal =942.036    grad(E)=99.624     E(BOND)=313.170    E(ANGL)=457.193    |
 | E(IMPR)=112.940    E(VDW )=16.292     E(CDIH)=26.931     E(NOE )=15.510     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1702.125        E(kin)=779.343       temperature=971.953    |
 | Etotal =922.782    grad(E)=99.447     E(BOND)=305.984    E(ANGL)=422.285    |
 | E(IMPR)=116.245    E(VDW )=16.263     E(CDIH)=27.376     E(NOE )=34.628     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1703.676        E(kin)=791.879       temperature=987.587    |
 | Etotal =911.797    grad(E)=100.058    E(BOND)=284.674    E(ANGL)=455.539    |
 | E(IMPR)=107.389    E(VDW )=15.713     E(CDIH)=27.418     E(NOE )=21.064     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1712.948        E(kin)=815.679       temperature=1017.269   |
 | Etotal =897.269    grad(E)=97.268     E(BOND)=302.294    E(ANGL)=434.772    |
 | E(IMPR)=100.466    E(VDW )=17.018     E(CDIH)=28.239     E(NOE )=14.481     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1719.196        E(kin)=739.622       temperature=922.415    |
 | Etotal =979.574    grad(E)=101.369    E(BOND)=296.553    E(ANGL)=483.485    |
 | E(IMPR)=135.284    E(VDW )=16.910     E(CDIH)=31.439     E(NOE )=15.902     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1713.099        E(kin)=807.820       temperature=1007.468   |
 | Etotal =905.279    grad(E)=98.263     E(BOND)=281.164    E(ANGL)=417.815    |
 | E(IMPR)=134.627    E(VDW )=17.713     E(CDIH)=32.351     E(NOE )=21.609     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1706.997        E(kin)=769.926       temperature=960.209    |
 | Etotal =937.071    grad(E)=96.171     E(BOND)=298.472    E(ANGL)=447.542    |
 | E(IMPR)=116.090    E(VDW )=19.036     E(CDIH)=34.648     E(NOE )=21.282     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1721.275        E(kin)=830.434       temperature=1035.671   |
 | Etotal =890.841    grad(E)=98.369     E(BOND)=298.241    E(ANGL)=410.618    |
 | E(IMPR)=106.349    E(VDW )=20.062     E(CDIH)=33.515     E(NOE )=22.055     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1716.345        E(kin)=814.064       temperature=1015.256   |
 | Etotal =902.281    grad(E)=97.190     E(BOND)=279.464    E(ANGL)=424.350    |
 | E(IMPR)=114.944    E(VDW )=20.416     E(CDIH)=43.273     E(NOE )=19.835     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1714.149        E(kin)=819.167       temperature=1021.620   |
 | Etotal =894.982    grad(E)=95.631     E(BOND)=329.622    E(ANGL)=368.855    |
 | E(IMPR)=113.635    E(VDW )=22.082     E(CDIH)=38.425     E(NOE )=22.363     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1697.304        E(kin)=807.163       temperature=1006.648   |
 | Etotal =890.141    grad(E)=97.667     E(BOND)=293.973    E(ANGL)=399.494    |
 | E(IMPR)=126.656    E(VDW )=22.255     E(CDIH)=35.263     E(NOE )=12.499     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1720.431        E(kin)=775.928       temperature=967.695    |
 | Etotal =944.503    grad(E)=100.112    E(BOND)=313.684    E(ANGL)=433.529    |
 | E(IMPR)=124.921    E(VDW )=21.665     E(CDIH)=25.197     E(NOE )=25.508     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1735.444        E(kin)=824.721       temperature=1028.546   |
 | Etotal =910.723    grad(E)=101.011    E(BOND)=325.059    E(ANGL)=414.645    |
 | E(IMPR)=102.030    E(VDW )=22.130     E(CDIH)=30.960     E(NOE )=15.899     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1714.998        E(kin)=849.966       temperature=1060.031   |
 | Etotal =865.032    grad(E)=95.404     E(BOND)=314.439    E(ANGL)=384.764    |
 | E(IMPR)=103.796    E(VDW )=21.222     E(CDIH)=28.767     E(NOE )=12.044     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1678.468        E(kin)=787.030       temperature=981.540    |
 | Etotal =891.438    grad(E)=94.489     E(BOND)=292.881    E(ANGL)=412.054    |
 | E(IMPR)=118.481    E(VDW )=19.251     E(CDIH)=27.577     E(NOE )=21.194     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1702.827        E(kin)=787.087       temperature=981.611    |
 | Etotal =915.740    grad(E)=98.460     E(BOND)=307.717    E(ANGL)=430.512    |
 | E(IMPR)=89.849     E(VDW )=18.522     E(CDIH)=41.735     E(NOE )=27.406     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1724.577        E(kin)=805.260       temperature=1004.276   |
 | Etotal =919.316    grad(E)=99.745     E(BOND)=275.621    E(ANGL)=445.132    |
 | E(IMPR)=130.247    E(VDW )=18.842     E(CDIH)=34.072     E(NOE )=15.402     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1725.786        E(kin)=790.390       temperature=985.731    |
 | Etotal =935.396    grad(E)=98.885     E(BOND)=311.401    E(ANGL)=440.614    |
 | E(IMPR)=105.875    E(VDW )=19.525     E(CDIH)=30.751     E(NOE )=27.231     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1723.614        E(kin)=781.958       temperature=975.215    |
 | Etotal =941.656    grad(E)=106.548    E(BOND)=323.102    E(ANGL)=427.691    |
 | E(IMPR)=112.172    E(VDW )=18.692     E(CDIH)=37.018     E(NOE )=22.981     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1698.637        E(kin)=864.344       temperature=1077.962   |
 | Etotal =834.292    grad(E)=93.597     E(BOND)=273.652    E(ANGL)=363.859    |
 | E(IMPR)=117.091    E(VDW )=17.818     E(CDIH)=42.597     E(NOE )=19.276     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1705.894        E(kin)=834.801       temperature=1041.118   |
 | Etotal =871.094    grad(E)=92.634     E(BOND)=267.181    E(ANGL)=416.031    |
 | E(IMPR)=111.847    E(VDW )=17.862     E(CDIH)=40.819     E(NOE )=17.353     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1674.277        E(kin)=796.666       temperature=993.558    |
 | Etotal =877.611    grad(E)=94.831     E(BOND)=267.026    E(ANGL)=439.930    |
 | E(IMPR)=106.778    E(VDW )=16.818     E(CDIH)=35.596     E(NOE )=11.464     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1689.058        E(kin)=856.485       temperature=1068.160   |
 | Etotal =832.574    grad(E)=91.338     E(BOND)=286.843    E(ANGL)=369.357    |
 | E(IMPR)=99.529     E(VDW )=16.481     E(CDIH)=32.432     E(NOE )=27.931     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1706.886        E(kin)=837.720       temperature=1044.758   |
 | Etotal =869.166    grad(E)=100.125    E(BOND)=264.887    E(ANGL)=437.007    |
 | E(IMPR)=99.540     E(VDW )=15.331     E(CDIH)=38.648     E(NOE )=13.752     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1697.975        E(kin)=831.525       temperature=1037.032   |
 | Etotal =866.451    grad(E)=95.165     E(BOND)=302.910    E(ANGL)=365.741    |
 | E(IMPR)=126.445    E(VDW )=15.224     E(CDIH)=34.594     E(NOE )=21.536     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1721.851        E(kin)=803.114       temperature=1001.600   |
 | Etotal =918.737    grad(E)=97.887     E(BOND)=297.857    E(ANGL)=413.634    |
 | E(IMPR)=128.992    E(VDW )=16.548     E(CDIH)=33.117     E(NOE )=28.589     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1697.386        E(kin)=772.501       temperature=963.421    |
 | Etotal =924.884    grad(E)=104.558    E(BOND)=262.382    E(ANGL)=474.563    |
 | E(IMPR)=121.486    E(VDW )=16.293     E(CDIH)=35.227     E(NOE )=14.934     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1708.633        E(kin)=791.193       temperature=986.732    |
 | Etotal =917.440    grad(E)=99.975     E(BOND)=325.353    E(ANGL)=385.353    |
 | E(IMPR)=122.977    E(VDW )=16.727     E(CDIH)=39.107     E(NOE )=27.923     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1694.932        E(kin)=823.896       temperature=1027.518   |
 | Etotal =871.036    grad(E)=95.759     E(BOND)=276.352    E(ANGL)=402.789    |
 | E(IMPR)=108.564    E(VDW )=16.080     E(CDIH)=38.364     E(NOE )=28.887     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1707.649        E(kin)=796.062       temperature=992.804    |
 | Etotal =911.587    grad(E)=95.912     E(BOND)=309.464    E(ANGL)=405.687    |
 | E(IMPR)=119.162    E(VDW )=17.036     E(CDIH)=42.391     E(NOE )=17.847     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1688.533        E(kin)=817.848       temperature=1019.974   |
 | Etotal =870.685    grad(E)=96.093     E(BOND)=284.000    E(ANGL)=398.077    |
 | E(IMPR)=121.734    E(VDW )=16.117     E(CDIH)=35.490     E(NOE )=15.268     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1704.918        E(kin)=791.937       temperature=987.660    |
 | Etotal =912.981    grad(E)=97.421     E(BOND)=298.651    E(ANGL)=404.897    |
 | E(IMPR)=134.480    E(VDW )=14.790     E(CDIH)=35.288     E(NOE )=24.876     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1670.794        E(kin)=779.364       temperature=971.980    |
 | Etotal =891.430    grad(E)=101.561    E(BOND)=308.133    E(ANGL)=418.383    |
 | E(IMPR)=108.288    E(VDW )=14.580     E(CDIH)=22.897     E(NOE )=19.150     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1684.777        E(kin)=717.693       temperature=895.067    |
 | Etotal =967.084    grad(E)=101.975    E(BOND)=317.321    E(ANGL)=455.548    |
 | E(IMPR)=122.346    E(VDW )=14.921     E(CDIH)=24.275     E(NOE )=32.672     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1704.822        E(kin)=786.637       temperature=981.050    |
 | Etotal =918.186    grad(E)=101.630    E(BOND)=301.030    E(ANGL)=420.667    |
 | E(IMPR)=122.051    E(VDW )=15.396     E(CDIH)=29.007     E(NOE )=30.035     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1718.184        E(kin)=776.744       temperature=968.712    |
 | Etotal =941.440    grad(E)=103.857    E(BOND)=335.288    E(ANGL)=414.013    |
 | E(IMPR)=128.543    E(VDW )=16.296     E(CDIH)=31.451     E(NOE )=15.848     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1713.307        E(kin)=737.173       temperature=919.362    |
 | Etotal =976.134    grad(E)=104.272    E(BOND)=316.431    E(ANGL)=489.099    |
 | E(IMPR)=113.719    E(VDW )=16.355     E(CDIH)=25.842     E(NOE )=14.688     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1685.427        E(kin)=773.601       temperature=964.792    |
 | Etotal =911.826    grad(E)=98.915     E(BOND)=301.814    E(ANGL)=412.597    |
 | E(IMPR)=132.684    E(VDW )=16.852     E(CDIH)=31.915     E(NOE )=15.963     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1702.614        E(kin)=878.982       temperature=1096.218   |
 | Etotal =823.632    grad(E)=98.530     E(BOND)=277.467    E(ANGL)=364.585    |
 | E(IMPR)=113.521    E(VDW )=17.382     E(CDIH)=37.110     E(NOE )=13.567     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1704.799        E(kin)=741.181       temperature=924.359    |
 | Etotal =963.619    grad(E)=102.418    E(BOND)=308.286    E(ANGL)=449.829    |
 | E(IMPR)=129.000    E(VDW )=17.111     E(CDIH)=35.885     E(NOE )=23.507     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1715.021        E(kin)=802.948       temperature=1001.392   |
 | Etotal =912.073    grad(E)=100.187    E(BOND)=286.416    E(ANGL)=441.105    |
 | E(IMPR)=107.428    E(VDW )=16.623     E(CDIH)=41.568     E(NOE )=18.932     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1729.593        E(kin)=812.598       temperature=1013.427   |
 | Etotal =916.995    grad(E)=97.297     E(BOND)=258.192    E(ANGL)=444.862    |
 | E(IMPR)=127.329    E(VDW )=17.336     E(CDIH)=32.142     E(NOE )=37.134     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1726.043        E(kin)=805.396       temperature=1004.445   |
 | Etotal =920.647    grad(E)=102.294    E(BOND)=308.793    E(ANGL)=436.515    |
 | E(IMPR)=113.800    E(VDW )=17.398     E(CDIH)=24.559     E(NOE )=19.582     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1702.250        E(kin)=831.431       temperature=1036.915   |
 | Etotal =870.818    grad(E)=104.076    E(BOND)=264.583    E(ANGL)=420.637    |
 | E(IMPR)=122.562    E(VDW )=18.019     E(CDIH)=28.180     E(NOE )=16.837     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1717.864        E(kin)=817.290       temperature=1019.279   |
 | Etotal =900.574    grad(E)=102.396    E(BOND)=336.893    E(ANGL)=375.359    |
 | E(IMPR)=117.595    E(VDW )=18.892     E(CDIH)=30.114     E(NOE )=21.720     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1716.177        E(kin)=767.671       temperature=957.397    |
 | Etotal =948.506    grad(E)=102.068    E(BOND)=295.758    E(ANGL)=447.373    |
 | E(IMPR)=121.823    E(VDW )=19.411     E(CDIH)=37.302     E(NOE )=26.839     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1724.633        E(kin)=794.722       temperature=991.134    |
 | Etotal =929.911    grad(E)=105.336    E(BOND)=329.231    E(ANGL)=437.149    |
 | E(IMPR)=101.235    E(VDW )=18.066     E(CDIH)=27.687     E(NOE )=16.542     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1694.359        E(kin)=862.610       temperature=1075.800   |
 | Etotal =831.748    grad(E)=92.714     E(BOND)=277.308    E(ANGL)=404.041    |
 | E(IMPR)=89.862     E(VDW )=17.362     E(CDIH)=20.533     E(NOE )=22.644     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1700.329        E(kin)=823.242       temperature=1026.702   |
 | Etotal =877.087    grad(E)=94.921     E(BOND)=310.016    E(ANGL)=392.680    |
 | E(IMPR)=98.430     E(VDW )=17.231     E(CDIH)=29.209     E(NOE )=29.521     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1678.805        E(kin)=812.487       temperature=1013.289   |
 | Etotal =866.318    grad(E)=98.288     E(BOND)=288.542    E(ANGL)=394.088    |
 | E(IMPR)=110.999    E(VDW )=18.101     E(CDIH)=34.200     E(NOE )=20.388     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1723.061        E(kin)=803.028       temperature=1001.492   |
 | Etotal =920.033    grad(E)=102.848    E(BOND)=312.603    E(ANGL)=425.690    |
 | E(IMPR)=101.670    E(VDW )=18.263     E(CDIH)=38.236     E(NOE )=23.571     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1731.260        E(kin)=801.864       temperature=1000.041   |
 | Etotal =929.396    grad(E)=101.849    E(BOND)=264.986    E(ANGL)=475.744    |
 | E(IMPR)=116.919    E(VDW )=16.313     E(CDIH)=38.805     E(NOE )=16.629     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1714.717        E(kin)=818.603       temperature=1020.916   |
 | Etotal =896.114    grad(E)=100.899    E(BOND)=288.382    E(ANGL)=438.325    |
 | E(IMPR)=100.437    E(VDW )=14.856     E(CDIH)=34.278     E(NOE )=19.835     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1725.581        E(kin)=799.021       temperature=996.495    |
 | Etotal =926.560    grad(E)=101.069    E(BOND)=339.019    E(ANGL)=401.522    |
 | E(IMPR)=109.445    E(VDW )=13.336     E(CDIH)=30.705     E(NOE )=32.532     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1721.722        E(kin)=777.906       temperature=970.161    |
 | Etotal =943.816    grad(E)=103.186    E(BOND)=295.360    E(ANGL)=437.770    |
 | E(IMPR)=140.344    E(VDW )=13.100     E(CDIH)=29.810     E(NOE )=27.432     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1704.225        E(kin)=819.907       temperature=1022.542   |
 | Etotal =884.318    grad(E)=98.756     E(BOND)=303.948    E(ANGL)=394.797    |
 | E(IMPR)=118.225    E(VDW )=12.877     E(CDIH)=40.109     E(NOE )=14.362     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1671.308        E(kin)=813.582       temperature=1014.654   |
 | Etotal =857.726    grad(E)=99.699     E(BOND)=291.195    E(ANGL)=415.996    |
 | E(IMPR)=94.152     E(VDW )=13.941     E(CDIH)=33.407     E(NOE )=9.036      |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1704.420        E(kin)=748.526       temperature=933.521    |
 | Etotal =955.894    grad(E)=108.978    E(BOND)=284.293    E(ANGL)=488.111    |
 | E(IMPR)=121.976    E(VDW )=13.973     E(CDIH)=24.685     E(NOE )=22.855     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1720.403        E(kin)=786.808       temperature=981.263    |
 | Etotal =933.595    grad(E)=108.294    E(BOND)=319.616    E(ANGL)=418.397    |
 | E(IMPR)=132.158    E(VDW )=12.906     E(CDIH)=24.582     E(NOE )=25.936     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1696.217        E(kin)=772.509       temperature=963.430    |
 | Etotal =923.708    grad(E)=105.515    E(BOND)=261.293    E(ANGL)=502.383    |
 | E(IMPR)=97.620     E(VDW )=14.100     E(CDIH)=31.947     E(NOE )=16.366     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1702.357        E(kin)=818.932       temperature=1021.326   |
 | Etotal =883.425    grad(E)=101.601    E(BOND)=285.532    E(ANGL)=399.599    |
 | E(IMPR)=126.746    E(VDW )=14.253     E(CDIH)=33.770     E(NOE )=23.526     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1716.866        E(kin)=825.387       temperature=1029.377   |
 | Etotal =891.479    grad(E)=102.428    E(BOND)=319.133    E(ANGL)=392.962    |
 | E(IMPR)=108.571    E(VDW )=14.003     E(CDIH)=35.196     E(NOE )=21.615     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1707.721        E(kin)=763.215       temperature=951.839    |
 | Etotal =944.506    grad(E)=105.483    E(BOND)=312.839    E(ANGL)=425.757    |
 | E(IMPR)=130.866    E(VDW )=14.103     E(CDIH)=37.724     E(NOE )=23.218     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1704.355        E(kin)=793.800       temperature=989.983    |
 | Etotal =910.555    grad(E)=101.643    E(BOND)=262.675    E(ANGL)=457.610    |
 | E(IMPR)=124.670    E(VDW )=16.358     E(CDIH)=32.098     E(NOE )=17.143     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1707.547        E(kin)=784.085       temperature=977.867    |
 | Etotal =923.463    grad(E)=105.461    E(BOND)=307.298    E(ANGL)=402.435    |
 | E(IMPR)=137.727    E(VDW )=16.700     E(CDIH)=40.260     E(NOE )=19.042     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1719.396        E(kin)=821.361       temperature=1024.356   |
 | Etotal =898.036    grad(E)=103.876    E(BOND)=296.890    E(ANGL)=389.017    |
 | E(IMPR)=137.003    E(VDW )=18.359     E(CDIH)=43.486     E(NOE )=13.281     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1705.911        E(kin)=808.292       temperature=1008.058   |
 | Etotal =897.619    grad(E)=104.626    E(BOND)=308.884    E(ANGL)=407.020    |
 | E(IMPR)=107.294    E(VDW )=19.903     E(CDIH)=45.511     E(NOE )=9.006      |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1730.722        E(kin)=827.518       temperature=1032.035   |
 | Etotal =903.204    grad(E)=103.462    E(BOND)=300.280    E(ANGL)=414.083    |
 | E(IMPR)=115.579    E(VDW )=20.808     E(CDIH)=37.858     E(NOE )=14.597     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1714.105        E(kin)=817.248       temperature=1019.226   |
 | Etotal =896.857    grad(E)=102.048    E(BOND)=287.756    E(ANGL)=424.657    |
 | E(IMPR)=123.342    E(VDW )=19.962     E(CDIH)=28.186     E(NOE )=12.955     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1705.082        E(kin)=801.508       temperature=999.596    |
 | Etotal =903.574    grad(E)=98.932     E(BOND)=276.222    E(ANGL)=440.582    |
 | E(IMPR)=116.644    E(VDW )=18.416     E(CDIH)=31.666     E(NOE )=20.044     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1718.815        E(kin)=843.249       temperature=1051.654   |
 | Etotal =875.566    grad(E)=98.668     E(BOND)=299.559    E(ANGL)=381.376    |
 | E(IMPR)=124.370    E(VDW )=18.740     E(CDIH)=34.786     E(NOE )=16.735     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1722.922        E(kin)=774.735       temperature=966.206    |
 | Etotal =948.187    grad(E)=108.386    E(BOND)=323.560    E(ANGL)=434.358    |
 | E(IMPR)=121.258    E(VDW )=16.540     E(CDIH)=32.645     E(NOE )=19.826     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1723.849        E(kin)=768.407       temperature=958.314    |
 | Etotal =955.442    grad(E)=105.375    E(BOND)=284.253    E(ANGL)=480.221    |
 | E(IMPR)=118.802    E(VDW )=17.363     E(CDIH)=30.108     E(NOE )=24.695     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1703.893        E(kin)=832.322       temperature=1038.026   |
 | Etotal =871.571    grad(E)=96.158     E(BOND)=260.859    E(ANGL)=422.332    |
 | E(IMPR)=114.013    E(VDW )=16.721     E(CDIH)=34.895     E(NOE )=22.750     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1695.275        E(kin)=816.830       temperature=1018.705   |
 | Etotal =878.445    grad(E)=100.083    E(BOND)=304.211    E(ANGL)=410.481    |
 | E(IMPR)=107.486    E(VDW )=15.439     E(CDIH)=27.767     E(NOE )=13.059     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1681.287        E(kin)=821.653       temperature=1024.720   |
 | Etotal =859.634    grad(E)=96.623     E(BOND)=286.245    E(ANGL)=391.844    |
 | E(IMPR)=113.067    E(VDW )=15.013     E(CDIH)=31.140     E(NOE )=22.326     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1732.680        E(kin)=787.852       temperature=982.566    |
 | Etotal =944.828    grad(E)=102.169    E(BOND)=316.811    E(ANGL)=416.034    |
 | E(IMPR)=123.584    E(VDW )=15.626     E(CDIH)=40.281     E(NOE )=32.491     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1696.669        E(kin)=809.139       temperature=1009.113   |
 | Etotal =887.530    grad(E)=100.664    E(BOND)=283.970    E(ANGL)=417.936    |
 | E(IMPR)=118.492    E(VDW )=15.729     E(CDIH)=37.651     E(NOE )=13.752     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1719.010        E(kin)=757.046       temperature=944.146    |
 | Etotal =961.964    grad(E)=105.360    E(BOND)=298.530    E(ANGL)=469.548    |
 | E(IMPR)=130.104    E(VDW )=16.656     E(CDIH)=37.988     E(NOE )=9.138      |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1729.920        E(kin)=824.549       temperature=1028.332   |
 | Etotal =905.370    grad(E)=104.469    E(BOND)=298.305    E(ANGL)=413.418    |
 | E(IMPR)=124.117    E(VDW )=16.976     E(CDIH)=34.919     E(NOE )=17.635     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1726.108        E(kin)=810.801       temperature=1011.186   |
 | Etotal =915.307    grad(E)=104.299    E(BOND)=286.426    E(ANGL)=439.504    |
 | E(IMPR)=112.290    E(VDW )=16.546     E(CDIH)=32.004     E(NOE )=28.538     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1717.269        E(kin)=824.896       temperature=1028.764   |
 | Etotal =892.373    grad(E)=101.093    E(BOND)=314.544    E(ANGL)=406.030    |
 | E(IMPR)=95.777     E(VDW )=16.549     E(CDIH)=35.869     E(NOE )=23.604     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1725.627        E(kin)=831.801       temperature=1037.376   |
 | Etotal =893.826    grad(E)=101.847    E(BOND)=285.037    E(ANGL)=426.892    |
 | E(IMPR)=104.566    E(VDW )=16.724     E(CDIH)=42.319     E(NOE )=18.288     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1722.992        E(kin)=840.160       temperature=1047.801   |
 | Etotal =882.832    grad(E)=101.706    E(BOND)=251.279    E(ANGL)=433.259    |
 | E(IMPR)=119.904    E(VDW )=16.714     E(CDIH)=44.092     E(NOE )=17.584     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1715.275        E(kin)=780.670       temperature=973.608    |
 | Etotal =934.605    grad(E)=109.806    E(BOND)=352.788    E(ANGL)=396.940    |
 | E(IMPR)=126.346    E(VDW )=16.012     E(CDIH)=32.112     E(NOE )=10.407     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1738.019        E(kin)=783.012       temperature=976.530    |
 | Etotal =955.006    grad(E)=102.895    E(BOND)=320.076    E(ANGL)=439.473    |
 | E(IMPR)=127.553    E(VDW )=18.263     E(CDIH)=35.047     E(NOE )=14.594     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1730.035        E(kin)=784.900       temperature=978.884    |
 | Etotal =945.135    grad(E)=106.346    E(BOND)=322.024    E(ANGL)=417.818    |
 | E(IMPR)=132.579    E(VDW )=18.056     E(CDIH)=33.988     E(NOE )=20.671     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1716.139        E(kin)=821.839       temperature=1024.952   |
 | Etotal =894.300    grad(E)=103.982    E(BOND)=291.713    E(ANGL)=413.330    |
 | E(IMPR)=117.348    E(VDW )=17.185     E(CDIH)=34.024     E(NOE )=20.699     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1730.415        E(kin)=828.919       temperature=1033.782   |
 | Etotal =901.496    grad(E)=102.161    E(BOND)=290.323    E(ANGL)=413.004    |
 | E(IMPR)=122.321    E(VDW )=17.115     E(CDIH)=40.858     E(NOE )=17.876     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1737.283        E(kin)=794.039       temperature=990.282    |
 | Etotal =943.244    grad(E)=105.040    E(BOND)=292.532    E(ANGL)=455.037    |
 | E(IMPR)=109.790    E(VDW )=17.971     E(CDIH)=41.430     E(NOE )=26.483     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1729.914        E(kin)=805.348       temperature=1004.385   |
 | Etotal =924.566    grad(E)=102.767    E(BOND)=256.195    E(ANGL)=487.066    |
 | E(IMPR)=103.614    E(VDW )=16.981     E(CDIH)=41.736     E(NOE )=18.972     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1708.676        E(kin)=780.446       temperature=973.329    |
 | Etotal =928.230    grad(E)=104.066    E(BOND)=301.672    E(ANGL)=445.168    |
 | E(IMPR)=110.826    E(VDW )=16.717     E(CDIH)=34.520     E(NOE )=19.327     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1726.964        E(kin)=814.745       temperature=1016.105   |
 | Etotal =912.219    grad(E)=105.271    E(BOND)=314.778    E(ANGL)=413.571    |
 | E(IMPR)=112.908    E(VDW )=16.702     E(CDIH)=31.381     E(NOE )=22.879     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1733.460        E(kin)=775.437       temperature=967.082    |
 | Etotal =958.024    grad(E)=107.858    E(BOND)=297.315    E(ANGL)=444.701    |
 | E(IMPR)=141.464    E(VDW )=16.278     E(CDIH)=34.295     E(NOE )=23.969     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1749.615        E(kin)=776.014       temperature=967.802    |
 | Etotal =973.601    grad(E)=108.495    E(BOND)=337.692    E(ANGL)=447.743    |
 | E(IMPR)=115.917    E(VDW )=16.313     E(CDIH)=32.206     E(NOE )=23.730     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1749.598        E(kin)=754.673       temperature=941.186    |
 | Etotal =994.925    grad(E)=106.762    E(BOND)=333.634    E(ANGL)=447.760    |
 | E(IMPR)=144.067    E(VDW )=16.179     E(CDIH)=29.213     E(NOE )=24.072     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1724.922        E(kin)=816.623       temperature=1018.447   |
 | Etotal =908.299    grad(E)=102.613    E(BOND)=290.264    E(ANGL)=429.913    |
 | E(IMPR)=126.623    E(VDW )=15.920     E(CDIH)=32.054     E(NOE )=13.524     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1724.917        E(kin)=791.120       temperature=986.642    |
 | Etotal =933.796    grad(E)=107.047    E(BOND)=304.699    E(ANGL)=470.921    |
 | E(IMPR)=105.310    E(VDW )=15.124     E(CDIH)=26.373     E(NOE )=11.370     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1702.287        E(kin)=784.187       temperature=977.994    |
 | Etotal =918.101    grad(E)=103.035    E(BOND)=287.307    E(ANGL)=446.317    |
 | E(IMPR)=122.230    E(VDW )=16.094     E(CDIH)=30.801     E(NOE )=15.352     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1709.237        E(kin)=754.868       temperature=941.430    |
 | Etotal =954.369    grad(E)=103.593    E(BOND)=333.198    E(ANGL)=429.048    |
 | E(IMPR)=122.408    E(VDW )=14.616     E(CDIH)=33.872     E(NOE )=21.227     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1713.388        E(kin)=811.867       temperature=1012.516   |
 | Etotal =901.521    grad(E)=101.161    E(BOND)=293.124    E(ANGL)=440.729    |
 | E(IMPR)=109.747    E(VDW )=14.558     E(CDIH)=29.058     E(NOE )=14.306     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2909.794        E(kin)=774.350       temperature=965.726    |
 | Etotal =2135.445   grad(E)=121.127    E(BOND)=315.955    E(ANGL)=429.249    |
 | E(IMPR)=124.247    E(VDW )=9.313      E(CDIH)=1240.717   E(NOE )=15.963     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1532.144        E(kin)=790.107       temperature=985.378    |
 | Etotal =742.037    grad(E)=76.484     E(BOND)=202.409    E(ANGL)=346.136    |
 | E(IMPR)=63.160     E(VDW )=18.698     E(CDIH)=47.767     E(NOE )=63.867     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03724     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1538.847        E(kin)=790.107       temperature=985.378    |
 | Etotal =748.740    grad(E)=76.485     E(BOND)=202.409    E(ANGL)=346.136    |
 | E(IMPR)=63.160     E(VDW )=25.400     E(CDIH)=47.767     E(NOE )=63.867     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1479.147        E(kin)=703.441       temperature=877.293    |
 | Etotal =775.706    grad(E)=76.372     E(BOND)=196.243    E(ANGL)=361.724    |
 | E(IMPR)=93.924     E(VDW )=16.574     E(CDIH)=17.497     E(NOE )=89.744     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.974770     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1484.719        E(kin)=703.441       temperature=877.293    |
 | Etotal =781.278    grad(E)=76.375     E(BOND)=196.243    E(ANGL)=361.724    |
 | E(IMPR)=93.924     E(VDW )=22.146     E(CDIH)=17.497     E(NOE )=89.744     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1419.228        E(kin)=725.138       temperature=904.352    |
 | Etotal =694.089    grad(E)=71.437     E(BOND)=175.842    E(ANGL)=314.134    |
 | E(IMPR)=82.912     E(VDW )=34.929     E(CDIH)=17.950     E(NOE )=68.322     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06394     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1431.641        E(kin)=725.138       temperature=904.352    |
 | Etotal =706.503    grad(E)=71.437     E(BOND)=175.842    E(ANGL)=314.134    |
 | E(IMPR)=82.912     E(VDW )=47.342     E(CDIH)=17.950     E(NOE )=68.322     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1367.698        E(kin)=597.725       temperature=745.449    |
 | Etotal =769.973    grad(E)=76.800     E(BOND)=222.194    E(ANGL)=306.575    |
 | E(IMPR)=101.713    E(VDW )=24.930     E(CDIH)=76.096     E(NOE )=38.466     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.931812     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1375.986        E(kin)=597.725       temperature=745.449    |
 | Etotal =778.261    grad(E)=76.806     E(BOND)=222.194    E(ANGL)=306.575    |
 | E(IMPR)=101.713    E(VDW )=33.218     E(CDIH)=76.096     E(NOE )=38.466     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1262.722        E(kin)=644.656       temperature=803.979    |
 | Etotal =618.066    grad(E)=67.744     E(BOND)=160.912    E(ANGL)=255.145    |
 | E(IMPR)=71.514     E(VDW )=35.211     E(CDIH)=36.565     E(NOE )=58.720     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.07197     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1274.361        E(kin)=644.656       temperature=803.979    |
 | Etotal =629.706    grad(E)=67.754     E(BOND)=160.912    E(ANGL)=255.145    |
 | E(IMPR)=71.514     E(VDW )=46.850     E(CDIH)=36.565     E(NOE )=58.720     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1201.423        E(kin)=574.297       temperature=716.232    |
 | Etotal =627.126    grad(E)=70.728     E(BOND)=173.652    E(ANGL)=275.386    |
 | E(IMPR)=66.924     E(VDW )=40.861     E(CDIH)=26.865     E(NOE )=43.438     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02319     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1214.939        E(kin)=574.297       temperature=716.232    |
 | Etotal =640.642    grad(E)=70.738     E(BOND)=173.652    E(ANGL)=275.386    |
 | E(IMPR)=66.924     E(VDW )=54.376     E(CDIH)=26.865     E(NOE )=43.438     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1114.586        E(kin)=503.767       temperature=628.270    |
 | Etotal =610.819    grad(E)=71.901     E(BOND)=181.627    E(ANGL)=241.618    |
 | E(IMPR)=74.386     E(VDW )=36.426     E(CDIH)=25.501     E(NOE )=51.260     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.966570     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1125.761        E(kin)=503.767       temperature=628.270    |
 | Etotal =621.994    grad(E)=71.898     E(BOND)=181.627    E(ANGL)=241.618    |
 | E(IMPR)=74.386     E(VDW )=47.601     E(CDIH)=25.501     E(NOE )=51.260     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1045.668        E(kin)=487.438       temperature=607.906    |
 | Etotal =558.230    grad(E)=68.041     E(BOND)=160.139    E(ANGL)=210.275    |
 | E(IMPR)=61.734     E(VDW )=42.535     E(CDIH)=39.547     E(NOE )=43.999     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01318     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1058.515        E(kin)=487.438       temperature=607.906    |
 | Etotal =571.077    grad(E)=68.064     E(BOND)=160.139    E(ANGL)=210.275    |
 | E(IMPR)=61.734     E(VDW )=55.382     E(CDIH)=39.547     E(NOE )=43.999     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=966.138         E(kin)=466.401       temperature=581.669    |
 | Etotal =499.737    grad(E)=61.978     E(BOND)=132.116    E(ANGL)=223.122    |
 | E(IMPR)=48.749     E(VDW )=29.806     E(CDIH)=26.088     E(NOE )=39.856     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05758     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=973.745         E(kin)=466.401       temperature=581.669    |
 | Etotal =507.345    grad(E)=61.997     E(BOND)=132.116    E(ANGL)=223.122    |
 | E(IMPR)=48.749     E(VDW )=37.414     E(CDIH)=26.088     E(NOE )=39.856     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=898.779         E(kin)=403.525       temperature=503.254    |
 | Etotal =495.254    grad(E)=66.067     E(BOND)=124.490    E(ANGL)=202.701    |
 | E(IMPR)=64.571     E(VDW )=25.309     E(CDIH)=27.482     E(NOE )=50.702     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00651     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=904.557         E(kin)=403.525       temperature=503.254    |
 | Etotal =501.033    grad(E)=66.092     E(BOND)=124.490    E(ANGL)=202.701    |
 | E(IMPR)=64.571     E(VDW )=31.087     E(CDIH)=27.482     E(NOE )=50.702     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=851.529         E(kin)=356.202       temperature=444.235    |
 | Etotal =495.327    grad(E)=67.052     E(BOND)=119.668    E(ANGL)=217.707    |
 | E(IMPR)=51.745     E(VDW )=28.506     E(CDIH)=21.807     E(NOE )=55.894     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987189     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=857.340         E(kin)=356.202       temperature=444.235    |
 | Etotal =501.138    grad(E)=67.056     E(BOND)=119.668    E(ANGL)=217.707    |
 | E(IMPR)=51.745     E(VDW )=34.317     E(CDIH)=21.807     E(NOE )=55.894     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=767.325         E(kin)=334.065       temperature=416.627    |
 | Etotal =433.260    grad(E)=59.961     E(BOND)=110.352    E(ANGL)=167.259    |
 | E(IMPR)=38.570     E(VDW )=30.690     E(CDIH)=14.523     E(NOE )=71.866     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04157     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=773.377         E(kin)=334.065       temperature=416.627    |
 | Etotal =439.313    grad(E)=59.986     E(BOND)=110.352    E(ANGL)=167.259    |
 | E(IMPR)=38.570     E(VDW )=36.742     E(CDIH)=14.523     E(NOE )=71.866     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=675.331         E(kin)=286.018       temperature=356.706    |
 | Etotal =389.313    grad(E)=58.557     E(BOND)=87.676     E(ANGL)=154.017    |
 | E(IMPR)=41.034     E(VDW )=31.042     E(CDIH)=17.277     E(NOE )=58.268     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01916     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=681.308         E(kin)=286.018       temperature=356.706    |
 | Etotal =395.290    grad(E)=58.625     E(BOND)=87.676     E(ANGL)=154.017    |
 | E(IMPR)=41.034     E(VDW )=37.019     E(CDIH)=17.277     E(NOE )=58.268     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=597.630         E(kin)=234.061       temperature=291.908    |
 | Etotal =363.569    grad(E)=53.606     E(BOND)=92.584     E(ANGL)=130.659    |
 | E(IMPR)=36.661     E(VDW )=26.086     E(CDIH)=8.720      E(NOE )=68.861     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973025     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=599.654         E(kin)=234.061       temperature=291.908    |
 | Etotal =365.593    grad(E)=53.608     E(BOND)=92.584     E(ANGL)=130.659    |
 | E(IMPR)=36.661     E(VDW )=28.110     E(CDIH)=8.720      E(NOE )=68.861     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=514.519         E(kin)=205.094       temperature=255.782    |
 | Etotal =309.425    grad(E)=48.958     E(BOND)=71.020     E(ANGL)=127.195    |
 | E(IMPR)=24.103     E(VDW )=16.870     E(CDIH)=15.547     E(NOE )=54.688     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02313     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=515.238         E(kin)=205.094       temperature=255.782    |
 | Etotal =310.145    grad(E)=48.951     E(BOND)=71.020     E(ANGL)=127.195    |
 | E(IMPR)=24.103     E(VDW )=17.590     E(CDIH)=15.547     E(NOE )=54.688     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=432.727         E(kin)=155.179       temperature=193.531    |
 | Etotal =277.548    grad(E)=46.889     E(BOND)=64.122     E(ANGL)=100.591    |
 | E(IMPR)=30.160     E(VDW )=15.398     E(CDIH)=11.569     E(NOE )=55.708     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967654     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=432.863         E(kin)=155.179       temperature=193.531    |
 | Etotal =277.684    grad(E)=46.911     E(BOND)=64.122     E(ANGL)=100.591    |
 | E(IMPR)=30.160     E(VDW )=15.534     E(CDIH)=11.569     E(NOE )=55.708     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=343.456         E(kin)=115.922       temperature=144.571    |
 | Etotal =227.535    grad(E)=40.285     E(BOND)=47.003     E(ANGL)=80.709     |
 | E(IMPR)=19.833     E(VDW )=5.697      E(CDIH)=13.514     E(NOE )=60.778     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.963808     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=342.247         E(kin)=115.922       temperature=144.571    |
 | Etotal =226.325    grad(E)=40.260     E(BOND)=47.003     E(ANGL)=80.709     |
 | E(IMPR)=19.833     E(VDW )=4.488      E(CDIH)=13.514     E(NOE )=60.778     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=261.028         E(kin)=79.012        temperature=98.539     |
 | Etotal =182.017    grad(E)=33.550     E(BOND)=32.420     E(ANGL)=59.840     |
 | E(IMPR)=17.246     E(VDW )=4.811      E(CDIH)=12.277     E(NOE )=55.422     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.985390     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =131.319    grad(E)=3.049      E(BOND)=5.293      E(ANGL)=23.100     |
 | E(IMPR)=4.862      E(VDW )=29.931     E(CDIH)=11.035     E(NOE )=57.099     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.610    grad(E)=2.784      E(BOND)=5.219      E(ANGL)=21.975     |
 | E(IMPR)=4.212      E(VDW )=25.276     E(CDIH)=9.744      E(NOE )=59.184     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.004    grad(E)=1.916      E(BOND)=4.647      E(ANGL)=20.655     |
 | E(IMPR)=4.018      E(VDW )=22.627     E(CDIH)=9.755      E(NOE )=60.301     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.480    grad(E)=1.601      E(BOND)=4.372      E(ANGL)=19.755     |
 | E(IMPR)=3.472      E(VDW )=21.286     E(CDIH)=10.137     E(NOE )=60.459     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.898    grad(E)=1.375      E(BOND)=4.342      E(ANGL)=18.945     |
 | E(IMPR)=3.424      E(VDW )=20.729     E(CDIH)=9.970      E(NOE )=60.487     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.496    grad(E)=0.976      E(BOND)=4.137      E(ANGL)=18.855     |
 | E(IMPR)=3.575      E(VDW )=19.361     E(CDIH)=9.873      E(NOE )=60.695     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.208    grad(E)=1.134      E(BOND)=3.969      E(ANGL)=19.003     |
 | E(IMPR)=3.412      E(VDW )=18.457     E(CDIH)=9.906      E(NOE )=60.461     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.278    grad(E)=0.867      E(BOND)=4.189      E(ANGL)=19.038     |
 | E(IMPR)=3.569      E(VDW )=18.263     E(CDIH)=9.866      E(NOE )=59.353     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.563    grad(E)=0.925      E(BOND)=4.162      E(ANGL)=19.017     |
 | E(IMPR)=3.396      E(VDW )=17.640     E(CDIH)=10.158     E(NOE )=59.190     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.854    grad(E)=0.865      E(BOND)=3.871      E(ANGL)=18.824     |
 | E(IMPR)=3.407      E(VDW )=16.969     E(CDIH)=10.395     E(NOE )=59.388     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.379    grad(E)=0.687      E(BOND)=3.663      E(ANGL)=18.515     |
 | E(IMPR)=3.365      E(VDW )=16.950     E(CDIH)=10.335     E(NOE )=59.550     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.006    grad(E)=1.067      E(BOND)=3.693      E(ANGL)=18.295     |
 | E(IMPR)=3.322      E(VDW )=17.156     E(CDIH)=10.186     E(NOE )=59.354     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.697    grad(E)=0.545      E(BOND)=3.568      E(ANGL)=18.120     |
 | E(IMPR)=3.268      E(VDW )=17.277     E(CDIH)=10.340     E(NOE )=59.124     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.419    grad(E)=0.692      E(BOND)=3.621      E(ANGL)=18.248     |
 | E(IMPR)=3.390      E(VDW )=17.146     E(CDIH)=10.693     E(NOE )=58.321     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.219    grad(E)=0.315      E(BOND)=3.816      E(ANGL)=18.266     |
 | E(IMPR)=3.388      E(VDW )=17.241     E(CDIH)=10.857     E(NOE )=57.650     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.145    grad(E)=0.211      E(BOND)=3.746      E(ANGL)=18.406     |
 | E(IMPR)=3.383      E(VDW )=17.213     E(CDIH)=10.857     E(NOE )=57.540     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.096    grad(E)=0.223      E(BOND)=3.721      E(ANGL)=18.330     |
 | E(IMPR)=3.365      E(VDW )=17.109     E(CDIH)=10.983     E(NOE )=57.588     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.057    grad(E)=0.205      E(BOND)=3.696      E(ANGL)=18.315     |
 | E(IMPR)=3.340      E(VDW )=17.145     E(CDIH)=11.021     E(NOE )=57.540     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.022    grad(E)=0.204      E(BOND)=3.683      E(ANGL)=18.228     |
 | E(IMPR)=3.318      E(VDW )=17.118     E(CDIH)=11.013     E(NOE )=57.661     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.996    grad(E)=0.146      E(BOND)=3.697      E(ANGL)=18.226     |
 | E(IMPR)=3.279      E(VDW )=17.161     E(CDIH)=10.964     E(NOE )=57.669     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.974    grad(E)=0.163      E(BOND)=3.686      E(ANGL)=18.213     |
 | E(IMPR)=3.279      E(VDW )=17.192     E(CDIH)=10.982     E(NOE )=57.621     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.947    grad(E)=0.159      E(BOND)=3.660      E(ANGL)=18.224     |
 | E(IMPR)=3.285      E(VDW )=17.231     E(CDIH)=11.045     E(NOE )=57.502     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.915    grad(E)=0.172      E(BOND)=3.685      E(ANGL)=18.255     |
 | E(IMPR)=3.307      E(VDW )=17.264     E(CDIH)=11.156     E(NOE )=57.248     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.886    grad(E)=0.145      E(BOND)=3.677      E(ANGL)=18.254     |
 | E(IMPR)=3.313      E(VDW )=17.277     E(CDIH)=11.215     E(NOE )=57.150     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.849    grad(E)=0.237      E(BOND)=3.665      E(ANGL)=18.302     |
 | E(IMPR)=3.351      E(VDW )=17.271     E(CDIH)=11.178     E(NOE )=57.082     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.789    grad(E)=0.274      E(BOND)=3.693      E(ANGL)=18.389     |
 | E(IMPR)=3.291      E(VDW )=17.207     E(CDIH)=11.155     E(NOE )=57.053     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.744    grad(E)=0.202      E(BOND)=3.657      E(ANGL)=18.317     |
 | E(IMPR)=3.327      E(VDW )=17.274     E(CDIH)=11.230     E(NOE )=56.939     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.706    grad(E)=0.294      E(BOND)=3.658      E(ANGL)=18.372     |
 | E(IMPR)=3.329      E(VDW )=17.273     E(CDIH)=11.283     E(NOE )=56.791     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.597    grad(E)=0.377      E(BOND)=3.734      E(ANGL)=18.377     |
 | E(IMPR)=3.341      E(VDW )=17.172     E(CDIH)=11.353     E(NOE )=56.619     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.424    grad(E)=0.555      E(BOND)=3.711      E(ANGL)=18.286     |
 | E(IMPR)=3.325      E(VDW )=17.202     E(CDIH)=11.753     E(NOE )=56.147     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.269    grad(E)=0.431      E(BOND)=3.770      E(ANGL)=18.496     |
 | E(IMPR)=3.321      E(VDW )=17.034     E(CDIH)=11.823     E(NOE )=55.823     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.126    grad(E)=0.462      E(BOND)=3.791      E(ANGL)=18.637     |
 | E(IMPR)=3.365      E(VDW )=16.805     E(CDIH)=11.880     E(NOE )=55.648     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.004    grad(E)=0.435      E(BOND)=3.625      E(ANGL)=18.428     |
 | E(IMPR)=3.336      E(VDW )=16.985     E(CDIH)=12.008     E(NOE )=55.622     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.765    grad(E)=0.489      E(BOND)=3.655      E(ANGL)=18.258     |
 | E(IMPR)=3.312      E(VDW )=17.028     E(CDIH)=11.915     E(NOE )=55.599     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.604    grad(E)=0.351      E(BOND)=3.544      E(ANGL)=18.264     |
 | E(IMPR)=3.310      E(VDW )=16.848     E(CDIH)=11.921     E(NOE )=55.718     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.503    grad(E)=0.317      E(BOND)=3.561      E(ANGL)=18.323     |
 | E(IMPR)=3.339      E(VDW )=16.686     E(CDIH)=11.914     E(NOE )=55.679     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.402    grad(E)=0.356      E(BOND)=3.651      E(ANGL)=18.340     |
 | E(IMPR)=3.366      E(VDW )=16.754     E(CDIH)=11.890     E(NOE )=55.402     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.296    grad(E)=0.427      E(BOND)=3.598      E(ANGL)=18.519     |
 | E(IMPR)=3.352      E(VDW )=16.530     E(CDIH)=11.864     E(NOE )=55.434     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.180    grad(E)=0.384      E(BOND)=3.564      E(ANGL)=18.500     |
 | E(IMPR)=3.392      E(VDW )=16.471     E(CDIH)=11.991     E(NOE )=55.261     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.064    grad(E)=0.445      E(BOND)=3.534      E(ANGL)=18.481     |
 | E(IMPR)=3.400      E(VDW )=16.433     E(CDIH)=12.001     E(NOE )=55.214     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.049 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.049  E(NOE)=  39.944

 NOEPRI: RMS diff. =   0.081,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.081,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.814244E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.219  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.846
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.799  Energy=    0.037 C=    1.000 Equil=  -31.762 Delta=  -10.963
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.865
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.86487     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.360476E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.495
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.494611     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.395
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.395102     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_82.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_82.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    83.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.202972292E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.08525     -0.05996      0.05489
         ang. mom. [amu A/ps]  : -66484.60325  35751.07765 125450.57525
         kin. ener. [Kcal/mol] :      0.44607
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1556.330        E(kin)=776.802       temperature=968.785    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1972.783        E(kin)=773.784       temperature=965.021    |
 | Etotal =1198.998   grad(E)=62.313     E(BOND)=234.884    E(ANGL)=420.056    |
 | E(IMPR)=110.876    E(VDW )=10.904     E(CDIH)=134.288    E(NOE )=287.990    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1847.798        E(kin)=826.440       temperature=1030.691   |
 | Etotal =1021.358   grad(E)=57.334     E(BOND)=202.290    E(ANGL)=362.483    |
 | E(IMPR)=106.496    E(VDW )=11.826     E(CDIH)=101.583    E(NOE )=236.680    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1774.299        E(kin)=803.832       temperature=1002.495   |
 | Etotal =970.467    grad(E)=57.070     E(BOND)=215.099    E(ANGL)=365.520    |
 | E(IMPR)=102.918    E(VDW )=14.626     E(CDIH)=89.374     E(NOE )=182.930    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1745.583        E(kin)=803.915       temperature=1002.598   |
 | Etotal =941.669    grad(E)=58.802     E(BOND)=227.536    E(ANGL)=318.104    |
 | E(IMPR)=98.471     E(VDW )=16.317     E(CDIH)=95.948     E(NOE )=185.293    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1685.064        E(kin)=822.773       temperature=1026.117   |
 | Etotal =862.291    grad(E)=53.648     E(BOND)=190.153    E(ANGL)=346.780    |
 | E(IMPR)=54.401     E(VDW )=13.135     E(CDIH)=105.377    E(NOE )=152.444    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1688.578        E(kin)=787.881       temperature=982.602    |
 | Etotal =900.696    grad(E)=55.340     E(BOND)=177.831    E(ANGL)=361.637    |
 | E(IMPR)=105.852    E(VDW )=18.497     E(CDIH)=83.428     E(NOE )=153.452    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1726.939        E(kin)=809.658       temperature=1009.761   |
 | Etotal =917.281    grad(E)=54.156     E(BOND)=187.613    E(ANGL)=354.678    |
 | E(IMPR)=107.096    E(VDW )=23.585     E(CDIH)=97.225     E(NOE )=147.084    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1722.124        E(kin)=727.237       temperature=906.969    |
 | Etotal =994.887    grad(E)=58.039     E(BOND)=209.905    E(ANGL)=406.356    |
 | E(IMPR)=100.379    E(VDW )=23.218     E(CDIH)=100.607    E(NOE )=154.422    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1776.335        E(kin)=806.703       temperature=1006.076   |
 | Etotal =969.632    grad(E)=57.056     E(BOND)=207.662    E(ANGL)=392.615    |
 | E(IMPR)=96.558     E(VDW )=24.708     E(CDIH)=100.255    E(NOE )=147.832    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1763.549        E(kin)=753.763       temperature=940.051    |
 | Etotal =1009.786   grad(E)=59.990     E(BOND)=204.600    E(ANGL)=457.178    |
 | E(IMPR)=102.200    E(VDW )=23.094     E(CDIH)=96.829     E(NOE )=125.884    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1757.357        E(kin)=791.012       temperature=986.507    |
 | Etotal =966.345    grad(E)=56.205     E(BOND)=214.371    E(ANGL)=393.221    |
 | E(IMPR)=125.898    E(VDW )=19.526     E(CDIH)=68.947     E(NOE )=144.382    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1746.065        E(kin)=848.065       temperature=1057.660   |
 | Etotal =897.999    grad(E)=55.348     E(BOND)=209.123    E(ANGL)=365.059    |
 | E(IMPR)=99.952     E(VDW )=18.838     E(CDIH)=74.586     E(NOE )=130.441    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1718.892        E(kin)=803.629       temperature=1002.242   |
 | Etotal =915.263    grad(E)=55.746     E(BOND)=186.625    E(ANGL)=394.443    |
 | E(IMPR)=104.730    E(VDW )=18.988     E(CDIH)=84.016     E(NOE )=126.462    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1704.418        E(kin)=824.529       temperature=1028.307   |
 | Etotal =879.889    grad(E)=56.758     E(BOND)=225.055    E(ANGL)=334.282    |
 | E(IMPR)=84.076     E(VDW )=21.099     E(CDIH)=100.037    E(NOE )=115.339    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1716.799        E(kin)=806.584       temperature=1005.926   |
 | Etotal =910.216    grad(E)=58.499     E(BOND)=210.575    E(ANGL)=350.264    |
 | E(IMPR)=91.393     E(VDW )=27.983     E(CDIH)=112.422    E(NOE )=117.578    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1708.914        E(kin)=784.270       temperature=978.098    |
 | Etotal =924.644    grad(E)=56.323     E(BOND)=207.456    E(ANGL)=358.341    |
 | E(IMPR)=97.350     E(VDW )=30.359     E(CDIH)=123.891    E(NOE )=107.247    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1753.768        E(kin)=805.691       temperature=1004.814   |
 | Etotal =948.077    grad(E)=57.665     E(BOND)=234.182    E(ANGL)=351.930    |
 | E(IMPR)=93.800     E(VDW )=30.419     E(CDIH)=130.471    E(NOE )=107.275    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1699.063        E(kin)=773.689       temperature=964.903    |
 | Etotal =925.374    grad(E)=56.982     E(BOND)=206.999    E(ANGL)=382.946    |
 | E(IMPR)=98.452     E(VDW )=28.654     E(CDIH)=106.004    E(NOE )=102.319    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1642.299        E(kin)=818.435       temperature=1020.707   |
 | Etotal =823.864    grad(E)=54.979     E(BOND)=219.030    E(ANGL)=347.398    |
 | E(IMPR)=93.263     E(VDW )=22.483     E(CDIH)=108.279    E(NOE )=33.411     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1635.992        E(kin)=822.968       temperature=1026.361   |
 | Etotal =813.024    grad(E)=53.934     E(BOND)=186.561    E(ANGL)=382.311    |
 | E(IMPR)=98.080     E(VDW )=20.852     E(CDIH)=101.372    E(NOE )=23.847     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1609.112        E(kin)=817.747       temperature=1019.849   |
 | Etotal =791.365    grad(E)=52.242     E(BOND)=176.403    E(ANGL)=387.988    |
 | E(IMPR)=92.442     E(VDW )=18.365     E(CDIH)=92.026     E(NOE )=24.143     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1553.829        E(kin)=763.583       temperature=952.299    |
 | Etotal =790.246    grad(E)=53.838     E(BOND)=202.670    E(ANGL)=375.777    |
 | E(IMPR)=80.059     E(VDW )=17.330     E(CDIH)=91.050     E(NOE )=23.361     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1568.129        E(kin)=806.882       temperature=1006.298   |
 | Etotal =761.247    grad(E)=53.403     E(BOND)=204.015    E(ANGL)=345.603    |
 | E(IMPR)=87.475     E(VDW )=18.628     E(CDIH)=75.198     E(NOE )=30.328     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1625.011        E(kin)=797.609       temperature=994.734    |
 | Etotal =827.402    grad(E)=55.605     E(BOND)=215.240    E(ANGL)=380.850    |
 | E(IMPR)=125.023    E(VDW )=18.912     E(CDIH)=58.237     E(NOE )=29.139     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1606.931        E(kin)=754.424       temperature=940.876    |
 | Etotal =852.507    grad(E)=58.502     E(BOND)=228.173    E(ANGL)=376.482    |
 | E(IMPR)=117.981    E(VDW )=21.110     E(CDIH)=61.397     E(NOE )=47.364     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1637.290        E(kin)=825.060       temperature=1028.969   |
 | Etotal =812.230    grad(E)=54.890     E(BOND)=209.406    E(ANGL)=381.340    |
 | E(IMPR)=100.360    E(VDW )=20.362     E(CDIH)=50.970     E(NOE )=49.793     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1564.228        E(kin)=823.275       temperature=1026.743   |
 | Etotal =740.953    grad(E)=55.914     E(BOND)=193.405    E(ANGL)=353.406    |
 | E(IMPR)=74.809     E(VDW )=20.697     E(CDIH)=47.584     E(NOE )=51.052     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1605.539        E(kin)=771.235       temperature=961.842    |
 | Etotal =834.304    grad(E)=58.512     E(BOND)=233.494    E(ANGL)=348.978    |
 | E(IMPR)=104.519    E(VDW )=20.245     E(CDIH)=84.445     E(NOE )=42.624     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1570.520        E(kin)=822.049       temperature=1025.214   |
 | Etotal =748.471    grad(E)=55.519     E(BOND)=187.830    E(ANGL)=357.309    |
 | E(IMPR)=97.969     E(VDW )=21.568     E(CDIH)=54.993     E(NOE )=28.801     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1592.437        E(kin)=806.415       temperature=1005.716   |
 | Etotal =786.022    grad(E)=56.931     E(BOND)=213.654    E(ANGL)=382.984    |
 | E(IMPR)=84.977     E(VDW )=22.431     E(CDIH)=43.865     E(NOE )=38.110     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1632.208        E(kin)=784.770       temperature=978.722    |
 | Etotal =847.438    grad(E)=58.493     E(BOND)=240.143    E(ANGL)=361.789    |
 | E(IMPR)=121.317    E(VDW )=25.016     E(CDIH)=41.268     E(NOE )=57.905     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1614.401        E(kin)=827.123       temperature=1031.543   |
 | Etotal =787.277    grad(E)=56.682     E(BOND)=212.214    E(ANGL)=383.111    |
 | E(IMPR)=76.064     E(VDW )=30.358     E(CDIH)=58.252     E(NOE )=27.278     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1621.260        E(kin)=819.490       temperature=1022.022   |
 | Etotal =801.770    grad(E)=57.284     E(BOND)=212.957    E(ANGL)=382.567    |
 | E(IMPR)=73.959     E(VDW )=31.974     E(CDIH)=69.664     E(NOE )=30.648     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1616.102        E(kin)=789.711       temperature=984.884    |
 | Etotal =826.391    grad(E)=59.550     E(BOND)=220.883    E(ANGL)=425.372    |
 | E(IMPR)=69.918     E(VDW )=35.540     E(CDIH)=35.595     E(NOE )=39.083     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1563.636        E(kin)=834.672       temperature=1040.957   |
 | Etotal =728.964    grad(E)=54.555     E(BOND)=200.514    E(ANGL)=349.260    |
 | E(IMPR)=80.013     E(VDW )=36.535     E(CDIH)=34.922     E(NOE )=27.719     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1610.002        E(kin)=805.126       temperature=1004.109   |
 | Etotal =804.876    grad(E)=55.504     E(BOND)=208.129    E(ANGL)=393.198    |
 | E(IMPR)=98.377     E(VDW )=35.295     E(CDIH)=49.814     E(NOE )=20.063     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1608.706        E(kin)=806.618       temperature=1005.970   |
 | Etotal =802.088    grad(E)=57.765     E(BOND)=202.863    E(ANGL)=405.301    |
 | E(IMPR)=83.597     E(VDW )=32.487     E(CDIH)=54.407     E(NOE )=23.433     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1600.547        E(kin)=811.501       temperature=1012.059   |
 | Etotal =789.046    grad(E)=58.282     E(BOND)=231.066    E(ANGL)=395.458    |
 | E(IMPR)=78.876     E(VDW )=29.511     E(CDIH)=39.778     E(NOE )=14.356     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1533.327        E(kin)=795.097       temperature=991.601    |
 | Etotal =738.229    grad(E)=55.502     E(BOND)=208.448    E(ANGL)=360.171    |
 | E(IMPR)=87.675     E(VDW )=26.997     E(CDIH)=39.953     E(NOE )=14.985     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1557.689        E(kin)=817.738       temperature=1019.838   |
 | Etotal =739.951    grad(E)=57.572     E(BOND)=214.647    E(ANGL)=340.634    |
 | E(IMPR)=75.900     E(VDW )=26.174     E(CDIH)=55.182     E(NOE )=27.416     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1612.890        E(kin)=799.196       temperature=996.713    |
 | Etotal =813.694    grad(E)=61.183     E(BOND)=243.462    E(ANGL)=361.859    |
 | E(IMPR)=92.417     E(VDW )=26.345     E(CDIH)=49.717     E(NOE )=39.894     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1584.924        E(kin)=798.608       temperature=995.980    |
 | Etotal =786.315    grad(E)=57.980     E(BOND)=214.427    E(ANGL)=381.656    |
 | E(IMPR)=94.984     E(VDW )=24.746     E(CDIH)=47.977     E(NOE )=22.526     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1601.172        E(kin)=780.897       temperature=973.892    |
 | Etotal =820.275    grad(E)=59.213     E(BOND)=216.482    E(ANGL)=410.220    |
 | E(IMPR)=94.652     E(VDW )=26.012     E(CDIH)=56.523     E(NOE )=16.385     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1644.274        E(kin)=851.346       temperature=1061.752   |
 | Etotal =792.927    grad(E)=59.209     E(BOND)=240.057    E(ANGL)=367.222    |
 | E(IMPR)=87.642     E(VDW )=27.546     E(CDIH)=57.468     E(NOE )=12.993     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1618.314        E(kin)=852.252       temperature=1062.882   |
 | Etotal =766.062    grad(E)=56.786     E(BOND)=194.953    E(ANGL)=383.930    |
 | E(IMPR)=60.982     E(VDW )=27.412     E(CDIH)=69.217     E(NOE )=29.569     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1616.293        E(kin)=828.213       temperature=1032.902   |
 | Etotal =788.080    grad(E)=57.271     E(BOND)=200.233    E(ANGL)=395.075    |
 | E(IMPR)=89.812     E(VDW )=24.959     E(CDIH)=52.770     E(NOE )=25.230     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1587.894        E(kin)=795.833       temperature=992.519    |
 | Etotal =792.061    grad(E)=58.162     E(BOND)=228.597    E(ANGL)=399.533    |
 | E(IMPR)=76.605     E(VDW )=21.437     E(CDIH)=46.744     E(NOE )=19.145     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1546.153        E(kin)=805.075       temperature=1004.044   |
 | Etotal =741.078    grad(E)=55.355     E(BOND)=193.511    E(ANGL)=388.868    |
 | E(IMPR)=76.014     E(VDW )=16.392     E(CDIH)=57.926     E(NOE )=8.367      |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1567.200        E(kin)=798.162       temperature=995.423    |
 | Etotal =769.038    grad(E)=57.585     E(BOND)=205.760    E(ANGL)=386.924    |
 | E(IMPR)=81.947     E(VDW )=15.889     E(CDIH)=62.881     E(NOE )=15.638     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1556.213        E(kin)=802.319       temperature=1000.608   |
 | Etotal =753.894    grad(E)=57.507     E(BOND)=206.782    E(ANGL)=366.521    |
 | E(IMPR)=86.891     E(VDW )=17.378     E(CDIH)=56.595     E(NOE )=19.728     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1601.650        E(kin)=808.312       temperature=1008.082   |
 | Etotal =793.338    grad(E)=58.097     E(BOND)=217.257    E(ANGL)=380.024    |
 | E(IMPR)=87.857     E(VDW )=16.522     E(CDIH)=68.028     E(NOE )=23.649     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1594.235        E(kin)=815.913       temperature=1017.561   |
 | Etotal =778.322    grad(E)=59.462     E(BOND)=221.785    E(ANGL)=356.346    |
 | E(IMPR)=87.127     E(VDW )=16.384     E(CDIH)=68.436     E(NOE )=28.244     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1613.952        E(kin)=783.920       temperature=977.661    |
 | Etotal =830.032    grad(E)=63.994     E(BOND)=260.126    E(ANGL)=378.986    |
 | E(IMPR)=100.922    E(VDW )=16.766     E(CDIH)=55.623     E(NOE )=17.609     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1609.511        E(kin)=801.038       temperature=999.010    |
 | Etotal =808.473    grad(E)=61.476     E(BOND)=246.286    E(ANGL)=379.294    |
 | E(IMPR)=76.637     E(VDW )=18.824     E(CDIH)=51.194     E(NOE )=36.237     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1605.186        E(kin)=827.919       temperature=1032.535   |
 | Etotal =777.266    grad(E)=60.094     E(BOND)=210.713    E(ANGL)=379.831    |
 | E(IMPR)=69.843     E(VDW )=18.686     E(CDIH)=48.690     E(NOE )=49.503     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1619.016        E(kin)=786.870       temperature=981.341    |
 | Etotal =832.146    grad(E)=63.810     E(BOND)=241.422    E(ANGL)=407.902    |
 | E(IMPR)=90.481     E(VDW )=17.681     E(CDIH)=48.277     E(NOE )=26.383     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1578.219        E(kin)=805.620       temperature=1004.725   |
 | Etotal =772.599    grad(E)=62.127     E(BOND)=266.573    E(ANGL)=331.797    |
 | E(IMPR)=93.897     E(VDW )=17.239     E(CDIH)=32.062     E(NOE )=31.030     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1624.457        E(kin)=844.861       temperature=1053.663   |
 | Etotal =779.596    grad(E)=64.536     E(BOND)=254.700    E(ANGL)=367.827    |
 | E(IMPR)=65.406     E(VDW )=19.721     E(CDIH)=47.057     E(NOE )=24.886     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1602.378        E(kin)=783.381       temperature=976.990    |
 | Etotal =818.997    grad(E)=65.252     E(BOND)=246.783    E(ANGL)=384.720    |
 | E(IMPR)=76.531     E(VDW )=20.368     E(CDIH)=60.829     E(NOE )=29.767     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1620.798        E(kin)=807.112       temperature=1006.585   |
 | Etotal =813.687    grad(E)=64.965     E(BOND)=273.518    E(ANGL)=356.099    |
 | E(IMPR)=77.376     E(VDW )=22.896     E(CDIH)=48.760     E(NOE )=35.038     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1613.503        E(kin)=798.268       temperature=995.556    |
 | Etotal =815.235    grad(E)=63.008     E(BOND)=248.918    E(ANGL)=370.015    |
 | E(IMPR)=85.047     E(VDW )=24.481     E(CDIH)=63.519     E(NOE )=23.255     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1654.630        E(kin)=790.750       temperature=986.180    |
 | Etotal =863.880    grad(E)=62.514     E(BOND)=265.607    E(ANGL)=391.251    |
 | E(IMPR)=95.585     E(VDW )=23.835     E(CDIH)=54.881     E(NOE )=32.721     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1623.357        E(kin)=798.095       temperature=995.340    |
 | Etotal =825.262    grad(E)=61.711     E(BOND)=254.484    E(ANGL)=395.368    |
 | E(IMPR)=102.941    E(VDW )=23.019     E(CDIH)=25.907     E(NOE )=23.543     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1644.403        E(kin)=773.362       temperature=964.494    |
 | Etotal =871.041    grad(E)=65.746     E(BOND)=239.945    E(ANGL)=412.937    |
 | E(IMPR)=131.841    E(VDW )=20.127     E(CDIH)=31.667     E(NOE )=34.524     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1608.122        E(kin)=816.862       temperature=1018.746   |
 | Etotal =791.259    grad(E)=60.338     E(BOND)=217.267    E(ANGL)=379.784    |
 | E(IMPR)=115.797    E(VDW )=18.677     E(CDIH)=26.604     E(NOE )=33.130     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1579.088        E(kin)=810.906       temperature=1011.317   |
 | Etotal =768.182    grad(E)=61.594     E(BOND)=239.191    E(ANGL)=384.955    |
 | E(IMPR)=71.646     E(VDW )=16.125     E(CDIH)=35.343     E(NOE )=20.921     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1592.254        E(kin)=806.114       temperature=1005.341   |
 | Etotal =786.140    grad(E)=61.544     E(BOND)=234.618    E(ANGL)=388.240    |
 | E(IMPR)=77.507     E(VDW )=16.682     E(CDIH)=46.967     E(NOE )=22.125     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1599.742        E(kin)=801.737       temperature=999.882    |
 | Etotal =798.005    grad(E)=64.143     E(BOND)=269.876    E(ANGL)=366.147    |
 | E(IMPR)=78.060     E(VDW )=15.282     E(CDIH)=43.877     E(NOE )=24.763     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1588.662        E(kin)=819.605       temperature=1022.166   |
 | Etotal =769.057    grad(E)=59.401     E(BOND)=240.082    E(ANGL)=363.422    |
 | E(IMPR)=92.840     E(VDW )=16.431     E(CDIH)=34.718     E(NOE )=21.563     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1537.880        E(kin)=790.303       temperature=985.622    |
 | Etotal =747.577    grad(E)=62.888     E(BOND)=234.499    E(ANGL)=373.865    |
 | E(IMPR)=63.949     E(VDW )=16.061     E(CDIH)=45.428     E(NOE )=13.775     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1601.286        E(kin)=825.133       temperature=1029.060   |
 | Etotal =776.153    grad(E)=61.520     E(BOND)=219.361    E(ANGL)=404.851    |
 | E(IMPR)=60.355     E(VDW )=17.403     E(CDIH)=42.231     E(NOE )=31.952     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1616.244        E(kin)=754.434       temperature=940.888    |
 | Etotal =861.810    grad(E)=64.646     E(BOND)=259.289    E(ANGL)=409.585    |
 | E(IMPR)=93.768     E(VDW )=18.137     E(CDIH)=49.292     E(NOE )=31.739     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1639.353        E(kin)=786.337       temperature=980.676    |
 | Etotal =853.016    grad(E)=66.956     E(BOND)=259.866    E(ANGL)=406.876    |
 | E(IMPR)=82.790     E(VDW )=18.735     E(CDIH)=58.653     E(NOE )=26.096     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1623.000        E(kin)=833.442       temperature=1039.422   |
 | Etotal =789.559    grad(E)=64.152     E(BOND)=253.540    E(ANGL)=370.904    |
 | E(IMPR)=78.540     E(VDW )=20.418     E(CDIH)=43.569     E(NOE )=22.587     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1642.636        E(kin)=783.631       temperature=977.301    |
 | Etotal =859.005    grad(E)=66.833     E(BOND)=260.214    E(ANGL)=417.217    |
 | E(IMPR)=99.837     E(VDW )=19.267     E(CDIH)=42.541     E(NOE )=19.929     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1586.415        E(kin)=774.618       temperature=966.061    |
 | Etotal =811.797    grad(E)=65.970     E(BOND)=256.849    E(ANGL)=368.155    |
 | E(IMPR)=96.569     E(VDW )=20.663     E(CDIH)=36.658     E(NOE )=32.903     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1638.756        E(kin)=801.416       temperature=999.482    |
 | Etotal =837.340    grad(E)=66.135     E(BOND)=268.724    E(ANGL)=394.378    |
 | E(IMPR)=86.854     E(VDW )=22.557     E(CDIH)=52.039     E(NOE )=12.788     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1643.458        E(kin)=818.681       temperature=1021.013   |
 | Etotal =824.777    grad(E)=64.827     E(BOND)=240.632    E(ANGL)=384.747    |
 | E(IMPR)=90.102     E(VDW )=24.158     E(CDIH)=71.607     E(NOE )=13.532     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1640.971        E(kin)=797.202       temperature=994.227    |
 | Etotal =843.769    grad(E)=64.119     E(BOND)=221.430    E(ANGL)=424.503    |
 | E(IMPR)=96.212     E(VDW )=23.201     E(CDIH)=62.099     E(NOE )=16.324     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1621.108        E(kin)=756.493       temperature=943.456    |
 | Etotal =864.615    grad(E)=66.589     E(BOND)=293.314    E(ANGL)=401.264    |
 | E(IMPR)=88.660     E(VDW )=21.429     E(CDIH)=49.466     E(NOE )=10.482     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1631.796        E(kin)=777.808       temperature=970.040    |
 | Etotal =853.988    grad(E)=64.989     E(BOND)=225.657    E(ANGL)=439.972    |
 | E(IMPR)=80.321     E(VDW )=21.952     E(CDIH)=66.924     E(NOE )=19.162     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1645.358        E(kin)=811.378       temperature=1011.906   |
 | Etotal =833.980    grad(E)=64.113     E(BOND)=233.939    E(ANGL)=405.390    |
 | E(IMPR)=92.659     E(VDW )=21.892     E(CDIH)=65.457     E(NOE )=14.642     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1663.995        E(kin)=805.749       temperature=1004.886   |
 | Etotal =858.246    grad(E)=66.534     E(BOND)=294.328    E(ANGL)=386.467    |
 | E(IMPR)=75.539     E(VDW )=23.377     E(CDIH)=50.130     E(NOE )=28.406     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1662.427        E(kin)=830.813       temperature=1036.144   |
 | Etotal =831.614    grad(E)=63.459     E(BOND)=241.768    E(ANGL)=410.627    |
 | E(IMPR)=77.661     E(VDW )=21.365     E(CDIH)=37.668     E(NOE )=42.525     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1582.130        E(kin)=799.885       temperature=997.572    |
 | Etotal =782.245    grad(E)=62.053     E(BOND)=243.012    E(ANGL)=351.964    |
 | E(IMPR)=103.307    E(VDW )=19.479     E(CDIH)=33.183     E(NOE )=31.300     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1592.309        E(kin)=803.835       temperature=1002.499   |
 | Etotal =788.474    grad(E)=63.463     E(BOND)=262.870    E(ANGL)=353.798    |
 | E(IMPR)=87.723     E(VDW )=19.513     E(CDIH)=40.207     E(NOE )=24.364     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1593.380        E(kin)=811.200       temperature=1011.684   |
 | Etotal =782.180    grad(E)=64.033     E(BOND)=241.916    E(ANGL)=362.287    |
 | E(IMPR)=76.382     E(VDW )=18.140     E(CDIH)=47.003     E(NOE )=36.453     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1613.538        E(kin)=773.189       temperature=964.278    |
 | Etotal =840.349    grad(E)=66.513     E(BOND)=242.056    E(ANGL)=426.317    |
 | E(IMPR)=105.081    E(VDW )=16.756     E(CDIH)=32.828     E(NOE )=17.311     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1602.424        E(kin)=758.633       temperature=946.125    |
 | Etotal =843.791    grad(E)=66.022     E(BOND)=299.755    E(ANGL)=373.038    |
 | E(IMPR)=98.562     E(VDW )=16.534     E(CDIH)=37.762     E(NOE )=18.141     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1613.347        E(kin)=810.252       temperature=1010.502   |
 | Etotal =803.095    grad(E)=62.876     E(BOND)=268.048    E(ANGL)=378.687    |
 | E(IMPR)=62.469     E(VDW )=16.818     E(CDIH)=38.688     E(NOE )=38.384     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1638.582        E(kin)=826.504       temperature=1030.770   |
 | Etotal =812.078    grad(E)=66.312     E(BOND)=255.434    E(ANGL)=401.299    |
 | E(IMPR)=86.587     E(VDW )=17.587     E(CDIH)=37.454     E(NOE )=13.717     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1637.320        E(kin)=802.105       temperature=1000.341   |
 | Etotal =835.215    grad(E)=67.404     E(BOND)=264.145    E(ANGL)=389.694    |
 | E(IMPR)=107.245    E(VDW )=19.645     E(CDIH)=41.439     E(NOE )=13.047     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1614.320        E(kin)=799.449       temperature=997.029    |
 | Etotal =814.871    grad(E)=68.160     E(BOND)=279.990    E(ANGL)=365.175    |
 | E(IMPR)=75.196     E(VDW )=20.626     E(CDIH)=40.382     E(NOE )=33.501     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1571.094        E(kin)=809.207       temperature=1009.198   |
 | Etotal =761.887    grad(E)=63.762     E(BOND)=254.406    E(ANGL)=361.395    |
 | E(IMPR)=84.189     E(VDW )=21.019     E(CDIH)=27.306     E(NOE )=13.571     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1580.021        E(kin)=796.117       temperature=992.873    |
 | Etotal =783.904    grad(E)=64.931     E(BOND)=241.120    E(ANGL)=376.563    |
 | E(IMPR)=85.995     E(VDW )=23.817     E(CDIH)=36.851     E(NOE )=19.558     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1597.312        E(kin)=770.378       temperature=960.773    |
 | Etotal =826.934    grad(E)=64.753     E(BOND)=275.294    E(ANGL)=369.700    |
 | E(IMPR)=88.426     E(VDW )=24.430     E(CDIH)=46.108     E(NOE )=22.977     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1623.954        E(kin)=799.538       temperature=997.139    |
 | Etotal =824.416    grad(E)=62.993     E(BOND)=253.222    E(ANGL)=380.881    |
 | E(IMPR)=94.071     E(VDW )=23.909     E(CDIH)=38.891     E(NOE )=33.443     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1611.600        E(kin)=775.767       temperature=967.493    |
 | Etotal =835.834    grad(E)=65.876     E(BOND)=260.209    E(ANGL)=400.524    |
 | E(IMPR)=93.247     E(VDW )=25.414     E(CDIH)=34.859     E(NOE )=21.581     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1614.597        E(kin)=805.011       temperature=1003.966   |
 | Etotal =809.585    grad(E)=65.813     E(BOND)=281.316    E(ANGL)=349.769    |
 | E(IMPR)=107.391    E(VDW )=28.225     E(CDIH)=27.318     E(NOE )=15.565     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1582.497        E(kin)=803.550       temperature=1002.143   |
 | Etotal =778.947    grad(E)=64.487     E(BOND)=260.189    E(ANGL)=355.896    |
 | E(IMPR)=79.057     E(VDW )=30.412     E(CDIH)=26.233     E(NOE )=27.160     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1637.051        E(kin)=788.182       temperature=982.977    |
 | Etotal =848.869    grad(E)=65.973     E(BOND)=278.007    E(ANGL)=384.594    |
 | E(IMPR)=94.700     E(VDW )=32.130     E(CDIH)=32.610     E(NOE )=26.828     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1644.839        E(kin)=811.826       temperature=1012.465   |
 | Etotal =833.013    grad(E)=65.025     E(BOND)=258.935    E(ANGL)=410.766    |
 | E(IMPR)=82.664     E(VDW )=29.328     E(CDIH)=35.101     E(NOE )=16.220     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1644.623        E(kin)=834.665       temperature=1040.948   |
 | Etotal =809.958    grad(E)=62.912     E(BOND)=244.569    E(ANGL)=372.770    |
 | E(IMPR)=116.420    E(VDW )=26.126     E(CDIH)=36.517     E(NOE )=13.557     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1634.542        E(kin)=866.131       temperature=1080.191   |
 | Etotal =768.411    grad(E)=62.986     E(BOND)=237.228    E(ANGL)=368.408    |
 | E(IMPR)=85.506     E(VDW )=25.721     E(CDIH)=40.200     E(NOE )=11.349     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1631.276        E(kin)=774.727       temperature=966.197    |
 | Etotal =856.549    grad(E)=65.898     E(BOND)=261.384    E(ANGL)=401.357    |
 | E(IMPR)=105.628    E(VDW )=25.454     E(CDIH)=36.105     E(NOE )=26.622     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1627.418        E(kin)=827.354       temperature=1031.831   |
 | Etotal =800.064    grad(E)=62.711     E(BOND)=234.595    E(ANGL)=391.404    |
 | E(IMPR)=76.653     E(VDW )=23.298     E(CDIH)=38.418     E(NOE )=35.696     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1621.811        E(kin)=764.257       temperature=953.139    |
 | Etotal =857.555    grad(E)=65.783     E(BOND)=283.950    E(ANGL)=383.042    |
 | E(IMPR)=88.014     E(VDW )=20.835     E(CDIH)=50.401     E(NOE )=31.312     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1619.806        E(kin)=790.740       temperature=986.168    |
 | Etotal =829.066    grad(E)=63.727     E(BOND)=248.643    E(ANGL)=404.886    |
 | E(IMPR)=89.739     E(VDW )=20.205     E(CDIH)=35.827     E(NOE )=29.766     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1651.343        E(kin)=815.612       temperature=1017.186   |
 | Etotal =835.732    grad(E)=62.965     E(BOND)=247.629    E(ANGL)=407.145    |
 | E(IMPR)=88.708     E(VDW )=22.983     E(CDIH)=47.276     E(NOE )=21.993     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1637.189        E(kin)=825.595       temperature=1029.637   |
 | Etotal =811.594    grad(E)=65.648     E(BOND)=273.111    E(ANGL)=364.123    |
 | E(IMPR)=85.746     E(VDW )=23.471     E(CDIH)=50.051     E(NOE )=15.093     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1622.901        E(kin)=784.358       temperature=978.208    |
 | Etotal =838.543    grad(E)=67.575     E(BOND)=283.043    E(ANGL)=394.347    |
 | E(IMPR)=80.295     E(VDW )=20.842     E(CDIH)=41.394     E(NOE )=18.621     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1591.947        E(kin)=789.898       temperature=985.117    |
 | Etotal =802.049    grad(E)=65.857     E(BOND)=279.778    E(ANGL)=382.749    |
 | E(IMPR)=78.457     E(VDW )=18.634     E(CDIH)=30.780     E(NOE )=11.651     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1591.950        E(kin)=822.355       temperature=1025.596   |
 | Etotal =769.595    grad(E)=65.125     E(BOND)=265.173    E(ANGL)=357.843    |
 | E(IMPR)=63.270     E(VDW )=18.147     E(CDIH)=32.576     E(NOE )=32.586     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1573.241        E(kin)=834.000       temperature=1040.118   |
 | Etotal =739.241    grad(E)=60.068     E(BOND)=237.811    E(ANGL)=367.952    |
 | E(IMPR)=67.479     E(VDW )=18.000     E(CDIH)=31.854     E(NOE )=16.145     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1573.108        E(kin)=796.817       temperature=993.747    |
 | Etotal =776.291    grad(E)=63.158     E(BOND)=240.351    E(ANGL)=398.375    |
 | E(IMPR)=73.050     E(VDW )=19.346     E(CDIH)=30.601     E(NOE )=14.566     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1641.092        E(kin)=796.360       temperature=993.176    |
 | Etotal =844.732    grad(E)=63.456     E(BOND)=246.800    E(ANGL)=433.965    |
 | E(IMPR)=96.759     E(VDW )=22.840     E(CDIH)=32.238     E(NOE )=12.129     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1635.343        E(kin)=782.920       temperature=976.415    |
 | Etotal =852.423    grad(E)=68.352     E(BOND)=283.055    E(ANGL)=379.661    |
 | E(IMPR)=102.488    E(VDW )=23.047     E(CDIH)=32.534     E(NOE )=31.639     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1598.684        E(kin)=823.279       temperature=1026.748   |
 | Etotal =775.405    grad(E)=63.144     E(BOND)=272.905    E(ANGL)=336.514    |
 | E(IMPR)=97.439     E(VDW )=23.143     E(CDIH)=22.721     E(NOE )=22.683     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1576.473        E(kin)=812.326       temperature=1013.088   |
 | Etotal =764.147    grad(E)=63.574     E(BOND)=274.664    E(ANGL)=353.857    |
 | E(IMPR)=66.508     E(VDW )=22.437     E(CDIH)=23.840     E(NOE )=22.842     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1619.926        E(kin)=790.183       temperature=985.472    |
 | Etotal =829.744    grad(E)=66.387     E(BOND)=299.634    E(ANGL)=378.585    |
 | E(IMPR)=78.725     E(VDW )=24.165     E(CDIH)=30.794     E(NOE )=17.841     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1649.621        E(kin)=807.086       temperature=1006.553   |
 | Etotal =842.535    grad(E)=66.138     E(BOND)=264.820    E(ANGL)=383.668    |
 | E(IMPR)=101.822    E(VDW )=27.193     E(CDIH)=38.439     E(NOE )=26.594     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1621.965        E(kin)=785.647       temperature=979.815    |
 | Etotal =836.318    grad(E)=64.778     E(BOND)=313.429    E(ANGL)=364.638    |
 | E(IMPR)=83.509     E(VDW )=29.477     E(CDIH)=28.939     E(NOE )=16.326     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1646.111        E(kin)=782.505       temperature=975.897    |
 | Etotal =863.605    grad(E)=66.537     E(BOND)=258.967    E(ANGL)=419.379    |
 | E(IMPR)=91.552     E(VDW )=30.430     E(CDIH)=35.173     E(NOE )=28.103     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1623.103        E(kin)=835.847       temperature=1042.422   |
 | Etotal =787.256    grad(E)=62.288     E(BOND)=222.016    E(ANGL)=409.221    |
 | E(IMPR)=85.275     E(VDW )=29.271     E(CDIH)=28.717     E(NOE )=12.756     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1619.939        E(kin)=765.147       temperature=954.250    |
 | Etotal =854.791    grad(E)=68.213     E(BOND)=291.265    E(ANGL)=411.168    |
 | E(IMPR)=68.439     E(VDW )=27.440     E(CDIH)=42.703     E(NOE )=13.777     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1658.903        E(kin)=769.814       temperature=960.069    |
 | Etotal =889.089    grad(E)=68.528     E(BOND)=302.833    E(ANGL)=394.058    |
 | E(IMPR)=96.771     E(VDW )=24.856     E(CDIH)=45.523     E(NOE )=25.048     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1636.356        E(kin)=878.728       temperature=1095.901   |
 | Etotal =757.628    grad(E)=61.569     E(BOND)=220.837    E(ANGL)=355.136    |
 | E(IMPR)=88.300     E(VDW )=25.199     E(CDIH)=41.651     E(NOE )=26.504     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1621.301        E(kin)=778.736       temperature=971.196    |
 | Etotal =842.565    grad(E)=68.644     E(BOND)=284.891    E(ANGL)=388.287    |
 | E(IMPR)=92.630     E(VDW )=25.562     E(CDIH)=36.156     E(NOE )=15.040     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1640.081        E(kin)=798.375       temperature=995.689    |
 | Etotal =841.706    grad(E)=64.320     E(BOND)=268.344    E(ANGL)=393.346    |
 | E(IMPR)=86.768     E(VDW )=26.189     E(CDIH)=47.085     E(NOE )=19.974     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1666.244        E(kin)=828.435       temperature=1033.179   |
 | Etotal =837.809    grad(E)=65.726     E(BOND)=269.843    E(ANGL)=396.330    |
 | E(IMPR)=72.429     E(VDW )=25.587     E(CDIH)=56.702     E(NOE )=16.918     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1649.032        E(kin)=787.079       temperature=981.602    |
 | Etotal =861.953    grad(E)=68.844     E(BOND)=260.969    E(ANGL)=440.568    |
 | E(IMPR)=67.036     E(VDW )=23.722     E(CDIH)=54.499     E(NOE )=15.159     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1627.447        E(kin)=788.616       temperature=983.518    |
 | Etotal =838.831    grad(E)=66.554     E(BOND)=294.654    E(ANGL)=391.115    |
 | E(IMPR)=67.941     E(VDW )=21.172     E(CDIH)=44.757     E(NOE )=19.192     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1621.058        E(kin)=784.815       temperature=978.778    |
 | Etotal =836.243    grad(E)=67.925     E(BOND)=292.486    E(ANGL)=378.386    |
 | E(IMPR)=84.771     E(VDW )=19.234     E(CDIH)=32.118     E(NOE )=29.249     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1626.815        E(kin)=804.543       temperature=1003.382   |
 | Etotal =822.272    grad(E)=68.578     E(BOND)=271.423    E(ANGL)=384.532    |
 | E(IMPR)=74.625     E(VDW )=17.129     E(CDIH)=42.738     E(NOE )=31.825     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1664.522        E(kin)=834.717       temperature=1041.013   |
 | Etotal =829.805    grad(E)=65.176     E(BOND)=289.699    E(ANGL)=361.189    |
 | E(IMPR)=86.811     E(VDW )=16.088     E(CDIH)=39.525     E(NOE )=36.494     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1617.156        E(kin)=797.360       temperature=994.424    |
 | Etotal =819.796    grad(E)=67.218     E(BOND)=282.815    E(ANGL)=386.306    |
 | E(IMPR)=65.287     E(VDW )=15.462     E(CDIH)=30.680     E(NOE )=39.246     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1620.675        E(kin)=817.723       temperature=1019.819   |
 | Etotal =802.951    grad(E)=68.267     E(BOND)=282.192    E(ANGL)=371.275    |
 | E(IMPR)=66.052     E(VDW )=16.317     E(CDIH)=36.784     E(NOE )=30.331     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1634.343        E(kin)=789.987       temperature=985.228    |
 | Etotal =844.356    grad(E)=70.415     E(BOND)=320.371    E(ANGL)=358.657    |
 | E(IMPR)=72.751     E(VDW )=16.651     E(CDIH)=40.307     E(NOE )=35.620     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1594.501        E(kin)=799.855       temperature=997.535    |
 | Etotal =794.646    grad(E)=65.301     E(BOND)=252.633    E(ANGL)=359.975    |
 | E(IMPR)=83.827     E(VDW )=14.552     E(CDIH)=38.105     E(NOE )=45.554     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1610.993        E(kin)=832.390       temperature=1038.111   |
 | Etotal =778.603    grad(E)=62.406     E(BOND)=274.853    E(ANGL)=336.194    |
 | E(IMPR)=78.611     E(VDW )=17.083     E(CDIH)=48.099     E(NOE )=23.762     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1632.694        E(kin)=752.652       temperature=938.665    |
 | Etotal =880.042    grad(E)=69.884     E(BOND)=286.102    E(ANGL)=404.903    |
 | E(IMPR)=96.072     E(VDW )=18.945     E(CDIH)=40.529     E(NOE )=33.490     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1641.830        E(kin)=827.411       temperature=1031.901   |
 | Etotal =814.418    grad(E)=66.034     E(BOND)=291.891    E(ANGL)=335.993    |
 | E(IMPR)=90.835     E(VDW )=19.878     E(CDIH)=39.670     E(NOE )=36.152     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1618.865        E(kin)=818.074       temperature=1020.256   |
 | Etotal =800.791    grad(E)=64.767     E(BOND)=257.567    E(ANGL)=381.229    |
 | E(IMPR)=92.323     E(VDW )=21.953     E(CDIH)=32.140     E(NOE )=15.578     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1631.508        E(kin)=782.540       temperature=975.941    |
 | Etotal =848.968    grad(E)=68.021     E(BOND)=269.528    E(ANGL)=389.380    |
 | E(IMPR)=92.515     E(VDW )=23.853     E(CDIH)=30.886     E(NOE )=42.806     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1634.903        E(kin)=779.532       temperature=972.189    |
 | Etotal =855.371    grad(E)=68.999     E(BOND)=274.553    E(ANGL)=421.550    |
 | E(IMPR)=76.891     E(VDW )=24.104     E(CDIH)=32.102     E(NOE )=26.170     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1606.956        E(kin)=838.491       temperature=1045.720   |
 | Etotal =768.465    grad(E)=63.958     E(BOND)=262.908    E(ANGL)=360.771    |
 | E(IMPR)=74.219     E(VDW )=25.719     E(CDIH)=36.049     E(NOE )=8.797      |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1632.118        E(kin)=769.544       temperature=959.733    |
 | Etotal =862.573    grad(E)=65.596     E(BOND)=258.493    E(ANGL)=421.122    |
 | E(IMPR)=86.951     E(VDW )=26.373     E(CDIH)=43.727     E(NOE )=25.908     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1650.494        E(kin)=792.668       temperature=988.572    |
 | Etotal =857.826    grad(E)=68.147     E(BOND)=286.472    E(ANGL)=379.305    |
 | E(IMPR)=86.426     E(VDW )=26.905     E(CDIH)=47.687     E(NOE )=31.031     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1619.117        E(kin)=820.249       temperature=1022.970   |
 | Etotal =798.867    grad(E)=64.910     E(BOND)=253.052    E(ANGL)=389.208    |
 | E(IMPR)=60.425     E(VDW )=27.649     E(CDIH)=48.296     E(NOE )=20.237     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1660.240        E(kin)=792.531       temperature=988.401    |
 | Etotal =867.709    grad(E)=67.569     E(BOND)=275.744    E(ANGL)=407.073    |
 | E(IMPR)=80.853     E(VDW )=27.602     E(CDIH)=54.225     E(NOE )=22.211     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1685.038        E(kin)=802.420       temperature=1000.734   |
 | Etotal =882.618    grad(E)=69.211     E(BOND)=295.232    E(ANGL)=395.459    |
 | E(IMPR)=75.873     E(VDW )=28.306     E(CDIH)=69.713     E(NOE )=18.034     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1658.193        E(kin)=756.949       temperature=944.025    |
 | Etotal =901.244    grad(E)=71.334     E(BOND)=286.243    E(ANGL)=423.282    |
 | E(IMPR)=86.190     E(VDW )=27.383     E(CDIH)=59.040     E(NOE )=19.107     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1647.607        E(kin)=788.029       temperature=982.786    |
 | Etotal =859.578    grad(E)=68.700     E(BOND)=322.841    E(ANGL)=352.750    |
 | E(IMPR)=84.229     E(VDW )=25.964     E(CDIH)=46.136     E(NOE )=27.658     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1659.412        E(kin)=825.337       temperature=1029.315   |
 | Etotal =834.075    grad(E)=65.088     E(BOND)=267.032    E(ANGL)=356.527    |
 | E(IMPR)=104.256    E(VDW )=25.026     E(CDIH)=48.460     E(NOE )=32.774     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1604.963        E(kin)=807.511       temperature=1007.083   |
 | Etotal =797.452    grad(E)=65.682     E(BOND)=289.901    E(ANGL)=348.781    |
 | E(IMPR)=68.032     E(VDW )=23.668     E(CDIH)=43.007     E(NOE )=24.063     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1607.849        E(kin)=831.510       temperature=1037.014   |
 | Etotal =776.339    grad(E)=62.216     E(BOND)=235.455    E(ANGL)=404.679    |
 | E(IMPR)=62.202     E(VDW )=23.295     E(CDIH)=39.296     E(NOE )=11.412     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1581.050        E(kin)=828.941       temperature=1033.809   |
 | Etotal =752.109    grad(E)=65.183     E(BOND)=243.469    E(ANGL)=347.340    |
 | E(IMPR)=77.232     E(VDW )=20.638     E(CDIH)=40.828     E(NOE )=22.602     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1570.132        E(kin)=780.918       temperature=973.917    |
 | Etotal =789.214    grad(E)=65.506     E(BOND)=246.069    E(ANGL)=390.558    |
 | E(IMPR)=78.025     E(VDW )=21.450     E(CDIH)=38.012     E(NOE )=15.100     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1599.986        E(kin)=829.163       temperature=1034.086   |
 | Etotal =770.822    grad(E)=66.888     E(BOND)=258.150    E(ANGL)=377.428    |
 | E(IMPR)=65.624     E(VDW )=20.742     E(CDIH)=33.332     E(NOE )=15.546     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1605.259        E(kin)=799.898       temperature=997.588    |
 | Etotal =805.361    grad(E)=67.392     E(BOND)=263.593    E(ANGL)=392.501    |
 | E(IMPR)=66.524     E(VDW )=18.811     E(CDIH)=47.665     E(NOE )=16.266     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1597.999        E(kin)=790.659       temperature=986.067    |
 | Etotal =807.339    grad(E)=64.867     E(BOND)=294.097    E(ANGL)=346.395    |
 | E(IMPR)=83.427     E(VDW )=18.818     E(CDIH)=34.208     E(NOE )=30.393     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1591.187        E(kin)=815.726       temperature=1017.329   |
 | Etotal =775.461    grad(E)=63.722     E(BOND)=247.305    E(ANGL)=388.814    |
 | E(IMPR)=70.289     E(VDW )=17.769     E(CDIH)=23.593     E(NOE )=27.692     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1589.517        E(kin)=770.619       temperature=961.073    |
 | Etotal =818.898    grad(E)=67.230     E(BOND)=258.407    E(ANGL)=398.456    |
 | E(IMPR)=93.283     E(VDW )=18.563     E(CDIH)=27.982     E(NOE )=22.205     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1650.792        E(kin)=826.679       temperature=1030.989   |
 | Etotal =824.112    grad(E)=66.430     E(BOND)=257.792    E(ANGL)=386.364    |
 | E(IMPR)=86.183     E(VDW )=18.046     E(CDIH)=34.079     E(NOE )=41.648     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1619.869        E(kin)=788.761       temperature=983.699    |
 | Etotal =831.109    grad(E)=67.536     E(BOND)=268.002    E(ANGL)=395.952    |
 | E(IMPR)=94.966     E(VDW )=16.139     E(CDIH)=20.592     E(NOE )=35.457     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1589.085        E(kin)=805.921       temperature=1005.101   |
 | Etotal =783.164    grad(E)=67.125     E(BOND)=266.952    E(ANGL)=372.820    |
 | E(IMPR)=73.814     E(VDW )=16.888     E(CDIH)=28.565     E(NOE )=24.124     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1574.255        E(kin)=807.646       temperature=1007.251   |
 | Etotal =766.609    grad(E)=64.498     E(BOND)=261.270    E(ANGL)=346.088    |
 | E(IMPR)=89.912     E(VDW )=15.874     E(CDIH)=23.352     E(NOE )=30.113     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1602.177        E(kin)=806.709       temperature=1006.083   |
 | Etotal =795.468    grad(E)=63.554     E(BOND)=241.927    E(ANGL)=389.800    |
 | E(IMPR)=96.531     E(VDW )=18.750     E(CDIH)=29.101     E(NOE )=19.359     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1593.054        E(kin)=769.862       temperature=960.130    |
 | Etotal =823.191    grad(E)=66.812     E(BOND)=270.332    E(ANGL)=391.623    |
 | E(IMPR)=92.146     E(VDW )=21.958     E(CDIH)=30.190     E(NOE )=16.942     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1567.153        E(kin)=817.440       temperature=1019.466   |
 | Etotal =749.713    grad(E)=66.743     E(BOND)=268.152    E(ANGL)=354.716    |
 | E(IMPR)=63.889     E(VDW )=24.006     E(CDIH)=24.191     E(NOE )=14.758     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1588.169        E(kin)=833.306       temperature=1039.253   |
 | Etotal =754.864    grad(E)=62.324     E(BOND)=238.406    E(ANGL)=377.281    |
 | E(IMPR)=76.587     E(VDW )=24.922     E(CDIH)=27.115     E(NOE )=10.553     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1624.764        E(kin)=750.244       temperature=935.663    |
 | Etotal =874.520    grad(E)=65.583     E(BOND)=272.403    E(ANGL)=410.592    |
 | E(IMPR)=97.580     E(VDW )=24.772     E(CDIH)=46.930     E(NOE )=22.243     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1628.153        E(kin)=799.273       temperature=996.809    |
 | Etotal =828.880    grad(E)=65.829     E(BOND)=287.954    E(ANGL)=396.653    |
 | E(IMPR)=63.398     E(VDW )=23.434     E(CDIH)=40.135     E(NOE )=17.307     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1602.036        E(kin)=791.062       temperature=986.569    |
 | Etotal =810.974    grad(E)=66.649     E(BOND)=267.647    E(ANGL)=379.518    |
 | E(IMPR)=87.355     E(VDW )=22.263     E(CDIH)=38.587     E(NOE )=15.604     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1641.225        E(kin)=781.009       temperature=974.032    |
 | Etotal =860.216    grad(E)=66.988     E(BOND)=281.441    E(ANGL)=436.548    |
 | E(IMPR)=78.386     E(VDW )=19.392     E(CDIH)=29.524     E(NOE )=14.925     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1615.622        E(kin)=807.635       temperature=1007.238   |
 | Etotal =807.986    grad(E)=67.737     E(BOND)=313.821    E(ANGL)=337.562    |
 | E(IMPR)=74.950     E(VDW )=18.710     E(CDIH)=33.522     E(NOE )=29.420     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1601.920        E(kin)=790.375       temperature=985.712    |
 | Etotal =811.544    grad(E)=65.322     E(BOND)=286.426    E(ANGL)=369.285    |
 | E(IMPR)=73.366     E(VDW )=20.663     E(CDIH)=30.150     E(NOE )=31.655     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1613.449        E(kin)=812.878       temperature=1013.776   |
 | Etotal =800.572    grad(E)=65.684     E(BOND)=259.563    E(ANGL)=379.544    |
 | E(IMPR)=78.499     E(VDW )=20.760     E(CDIH)=35.551     E(NOE )=26.654     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1608.745        E(kin)=785.776       temperature=979.976    |
 | Etotal =822.969    grad(E)=66.012     E(BOND)=260.565    E(ANGL)=396.200    |
 | E(IMPR)=97.387     E(VDW )=19.407     E(CDIH)=28.980     E(NOE )=20.430     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1607.140        E(kin)=767.786       temperature=957.540    |
 | Etotal =839.354    grad(E)=67.227     E(BOND)=272.775    E(ANGL)=404.054    |
 | E(IMPR)=94.005     E(VDW )=18.635     E(CDIH)=28.972     E(NOE )=20.912     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1615.158        E(kin)=840.985       temperature=1048.830   |
 | Etotal =774.173    grad(E)=64.105     E(BOND)=256.348    E(ANGL)=354.744    |
 | E(IMPR)=87.177     E(VDW )=17.106     E(CDIH)=29.658     E(NOE )=29.140     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1600.860        E(kin)=818.593       temperature=1020.904   |
 | Etotal =782.267    grad(E)=64.593     E(BOND)=261.948    E(ANGL)=369.453    |
 | E(IMPR)=78.259     E(VDW )=15.928     E(CDIH)=38.876     E(NOE )=17.803     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1621.192        E(kin)=779.546       temperature=972.207    |
 | Etotal =841.646    grad(E)=65.768     E(BOND)=282.528    E(ANGL)=410.013    |
 | E(IMPR)=77.067     E(VDW )=13.537     E(CDIH)=39.265     E(NOE )=19.235     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1572.708        E(kin)=783.794       temperature=977.504    |
 | Etotal =788.914    grad(E)=66.236     E(BOND)=273.877    E(ANGL)=369.314    |
 | E(IMPR)=67.805     E(VDW )=13.883     E(CDIH)=44.891     E(NOE )=19.143     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1619.656        E(kin)=763.893       temperature=952.685    |
 | Etotal =855.763    grad(E)=66.207     E(BOND)=272.553    E(ANGL)=411.375    |
 | E(IMPR)=97.804     E(VDW )=14.905     E(CDIH)=41.217     E(NOE )=17.909     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1608.653        E(kin)=797.186       temperature=994.207    |
 | Etotal =811.467    grad(E)=65.479     E(BOND)=264.924    E(ANGL)=394.320    |
 | E(IMPR)=74.029     E(VDW )=14.534     E(CDIH)=38.370     E(NOE )=25.290     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1629.227        E(kin)=820.297       temperature=1023.029   |
 | Etotal =808.930    grad(E)=65.752     E(BOND)=277.325    E(ANGL)=373.451    |
 | E(IMPR)=74.645     E(VDW )=16.567     E(CDIH)=33.693     E(NOE )=33.250     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1646.087        E(kin)=822.610       temperature=1025.913   |
 | Etotal =823.478    grad(E)=68.281     E(BOND)=276.391    E(ANGL)=383.300    |
 | E(IMPR)=87.670     E(VDW )=17.675     E(CDIH)=38.901     E(NOE )=19.541     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1618.971        E(kin)=817.603       temperature=1019.669   |
 | Etotal =801.368    grad(E)=65.572     E(BOND)=274.855    E(ANGL)=367.811    |
 | E(IMPR)=71.517     E(VDW )=18.986     E(CDIH)=44.210     E(NOE )=23.989     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1627.218        E(kin)=740.925       temperature=924.041    |
 | Etotal =886.293    grad(E)=71.015     E(BOND)=309.847    E(ANGL)=395.767    |
 | E(IMPR)=108.366    E(VDW )=18.783     E(CDIH)=30.431     E(NOE )=23.099     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1638.586        E(kin)=848.383       temperature=1058.056   |
 | Etotal =790.203    grad(E)=67.815     E(BOND)=272.289    E(ANGL)=363.590    |
 | E(IMPR)=83.179     E(VDW )=18.299     E(CDIH)=28.818     E(NOE )=24.028     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1606.994        E(kin)=834.068       temperature=1040.204   |
 | Etotal =772.925    grad(E)=64.382     E(BOND)=250.088    E(ANGL)=366.879    |
 | E(IMPR)=77.582     E(VDW )=18.419     E(CDIH)=34.075     E(NOE )=25.881     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1620.508        E(kin)=825.729       temperature=1029.804   |
 | Etotal =794.779    grad(E)=66.595     E(BOND)=265.010    E(ANGL)=380.655    |
 | E(IMPR)=67.948     E(VDW )=17.790     E(CDIH)=37.744     E(NOE )=25.632     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1613.673        E(kin)=784.390       temperature=978.247    |
 | Etotal =829.284    grad(E)=69.686     E(BOND)=265.450    E(ANGL)=403.821    |
 | E(IMPR)=84.464     E(VDW )=18.245     E(CDIH)=44.364     E(NOE )=12.940     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1616.242        E(kin)=810.649       temperature=1010.997   |
 | Etotal =805.593    grad(E)=65.944     E(BOND)=268.451    E(ANGL)=375.456    |
 | E(IMPR)=72.182     E(VDW )=17.952     E(CDIH)=50.742     E(NOE )=20.811     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1621.039        E(kin)=782.539       temperature=975.940    |
 | Etotal =838.500    grad(E)=67.079     E(BOND)=294.043    E(ANGL)=395.438    |
 | E(IMPR)=71.403     E(VDW )=18.109     E(CDIH)=35.955     E(NOE )=23.553     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1631.142        E(kin)=878.107       temperature=1095.126   |
 | Etotal =753.035    grad(E)=62.978     E(BOND)=242.997    E(ANGL)=341.514    |
 | E(IMPR)=87.780     E(VDW )=19.416     E(CDIH)=33.294     E(NOE )=28.035     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1617.973        E(kin)=791.709       temperature=987.375    |
 | Etotal =826.264    grad(E)=69.333     E(BOND)=279.999    E(ANGL)=394.590    |
 | E(IMPR)=86.606     E(VDW )=18.887     E(CDIH)=30.558     E(NOE )=15.623     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1565.880        E(kin)=794.772       temperature=991.195    |
 | Etotal =771.109    grad(E)=68.710     E(BOND)=271.655    E(ANGL)=361.518    |
 | E(IMPR)=83.307     E(VDW )=17.744     E(CDIH)=29.236     E(NOE )=7.649      |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1607.233        E(kin)=822.668       temperature=1025.986   |
 | Etotal =784.565    grad(E)=67.754     E(BOND)=275.746    E(ANGL)=362.324    |
 | E(IMPR)=86.326     E(VDW )=16.881     E(CDIH)=28.012     E(NOE )=15.277     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1598.341        E(kin)=823.806       temperature=1027.406   |
 | Etotal =774.534    grad(E)=66.341     E(BOND)=251.751    E(ANGL)=372.351    |
 | E(IMPR)=86.889     E(VDW )=15.939     E(CDIH)=29.712     E(NOE )=17.891     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1622.061        E(kin)=812.009       temperature=1012.693   |
 | Etotal =810.051    grad(E)=68.852     E(BOND)=267.227    E(ANGL)=395.473    |
 | E(IMPR)=89.909     E(VDW )=16.656     E(CDIH)=28.401     E(NOE )=12.387     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1597.056        E(kin)=796.195       temperature=992.970    |
 | Etotal =800.862    grad(E)=69.855     E(BOND)=284.374    E(ANGL)=376.692    |
 | E(IMPR)=81.375     E(VDW )=18.080     E(CDIH)=26.223     E(NOE )=14.118     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1607.853        E(kin)=843.469       temperature=1051.928   |
 | Etotal =764.384    grad(E)=64.894     E(BOND)=261.347    E(ANGL)=348.585    |
 | E(IMPR)=93.377     E(VDW )=17.526     E(CDIH)=26.160     E(NOE )=17.390     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1630.680        E(kin)=790.917       temperature=986.388    |
 | Etotal =839.763    grad(E)=69.917     E(BOND)=296.716    E(ANGL)=371.264    |
 | E(IMPR)=90.693     E(VDW )=18.807     E(CDIH)=28.476     E(NOE )=33.807     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1619.075        E(kin)=838.786       temperature=1046.088   |
 | Etotal =780.288    grad(E)=66.980     E(BOND)=279.967    E(ANGL)=351.112    |
 | E(IMPR)=75.200     E(VDW )=16.623     E(CDIH)=35.959     E(NOE )=21.427     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1627.774        E(kin)=828.975       temperature=1033.852   |
 | Etotal =798.799    grad(E)=66.171     E(BOND)=272.692    E(ANGL)=367.718    |
 | E(IMPR)=88.760     E(VDW )=16.067     E(CDIH)=28.979     E(NOE )=24.583     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1617.060        E(kin)=777.866       temperature=970.112    |
 | Etotal =839.194    grad(E)=68.851     E(BOND)=279.281    E(ANGL)=409.896    |
 | E(IMPR)=89.928     E(VDW )=14.447     E(CDIH)=24.269     E(NOE )=21.372     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1628.237        E(kin)=784.844       temperature=978.815    |
 | Etotal =843.393    grad(E)=69.849     E(BOND)=284.784    E(ANGL)=403.175    |
 | E(IMPR)=81.466     E(VDW )=15.990     E(CDIH)=34.368     E(NOE )=23.610     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1618.144        E(kin)=792.212       temperature=988.003    |
 | Etotal =825.932    grad(E)=67.551     E(BOND)=273.086    E(ANGL)=406.971    |
 | E(IMPR)=78.558     E(VDW )=16.829     E(CDIH)=31.684     E(NOE )=18.804     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1620.515        E(kin)=796.119       temperature=992.876    |
 | Etotal =824.396    grad(E)=69.747     E(BOND)=288.382    E(ANGL)=388.807    |
 | E(IMPR)=84.704     E(VDW )=17.518     E(CDIH)=29.847     E(NOE )=15.138     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1622.247        E(kin)=818.975       temperature=1021.380   |
 | Etotal =803.272    grad(E)=66.245     E(BOND)=266.685    E(ANGL)=369.714    |
 | E(IMPR)=84.191     E(VDW )=19.062     E(CDIH)=31.801     E(NOE )=31.818     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1626.048        E(kin)=714.176       temperature=890.681    |
 | Etotal =911.872    grad(E)=73.668     E(BOND)=321.859    E(ANGL)=425.938    |
 | E(IMPR)=85.248     E(VDW )=20.121     E(CDIH)=35.660     E(NOE )=23.046     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1652.867        E(kin)=795.008       temperature=991.490    |
 | Etotal =857.859    grad(E)=71.268     E(BOND)=305.045    E(ANGL)=412.574    |
 | E(IMPR)=69.518     E(VDW )=21.340     E(CDIH)=30.033     E(NOE )=19.350     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1616.437        E(kin)=787.632       temperature=982.291    |
 | Etotal =828.804    grad(E)=66.421     E(BOND)=284.760    E(ANGL)=387.166    |
 | E(IMPR)=79.071     E(VDW )=23.529     E(CDIH)=35.084     E(NOE )=19.194     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1654.633        E(kin)=779.867       temperature=972.607    |
 | Etotal =874.766    grad(E)=70.834     E(BOND)=294.997    E(ANGL)=410.115    |
 | E(IMPR)=86.187     E(VDW )=24.717     E(CDIH)=40.533     E(NOE )=18.217     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1680.915        E(kin)=786.534       temperature=980.922    |
 | Etotal =894.381    grad(E)=70.673     E(BOND)=301.600    E(ANGL)=414.984    |
 | E(IMPR)=93.675     E(VDW )=25.003     E(CDIH)=30.790     E(NOE )=28.328     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1645.725        E(kin)=823.263       temperature=1026.728   |
 | Etotal =822.462    grad(E)=67.047     E(BOND)=236.720    E(ANGL)=428.346    |
 | E(IMPR)=81.495     E(VDW )=21.621     E(CDIH)=34.594     E(NOE )=19.685     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1622.122        E(kin)=818.298       temperature=1020.536   |
 | Etotal =803.824    grad(E)=67.477     E(BOND)=296.820    E(ANGL)=365.909    |
 | E(IMPR)=69.147     E(VDW )=18.261     E(CDIH)=32.809     E(NOE )=20.877     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1643.971        E(kin)=812.585       temperature=1013.412   |
 | Etotal =831.386    grad(E)=68.631     E(BOND)=273.119    E(ANGL)=391.191    |
 | E(IMPR)=90.408     E(VDW )=16.861     E(CDIH)=35.578     E(NOE )=24.229     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1633.509        E(kin)=803.788       temperature=1002.440   |
 | Etotal =829.721    grad(E)=69.475     E(BOND)=281.498    E(ANGL)=408.199    |
 | E(IMPR)=75.067     E(VDW )=18.365     E(CDIH)=28.661     E(NOE )=17.930     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1635.876        E(kin)=792.771       temperature=988.700    |
 | Etotal =843.105    grad(E)=69.784     E(BOND)=298.905    E(ANGL)=401.088    |
 | E(IMPR)=75.771     E(VDW )=17.904     E(CDIH)=25.153     E(NOE )=24.284     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1647.369        E(kin)=831.388       temperature=1036.861   |
 | Etotal =815.981    grad(E)=69.205     E(BOND)=271.788    E(ANGL)=383.157    |
 | E(IMPR)=95.141     E(VDW )=18.209     E(CDIH)=29.370     E(NOE )=18.317     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1641.307        E(kin)=835.552       temperature=1042.055   |
 | Etotal =805.754    grad(E)=68.451     E(BOND)=286.271    E(ANGL)=389.753    |
 | E(IMPR)=67.585     E(VDW )=17.191     E(CDIH)=33.044     E(NOE )=11.911     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1633.090        E(kin)=741.382       temperature=924.610    |
 | Etotal =891.708    grad(E)=72.088     E(BOND)=337.348    E(ANGL)=411.458    |
 | E(IMPR)=76.944     E(VDW )=16.489     E(CDIH)=24.811     E(NOE )=24.659     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1664.005        E(kin)=815.792       temperature=1017.411   |
 | Etotal =848.212    grad(E)=70.422     E(BOND)=315.652    E(ANGL)=391.012    |
 | E(IMPR)=69.671     E(VDW )=15.819     E(CDIH)=29.295     E(NOE )=26.764     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1642.157        E(kin)=805.846       temperature=1005.006   |
 | Etotal =836.311    grad(E)=66.749     E(BOND)=260.882    E(ANGL)=411.907    |
 | E(IMPR)=89.393     E(VDW )=16.209     E(CDIH)=33.079     E(NOE )=24.842     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1637.861        E(kin)=788.598       temperature=983.496    |
 | Etotal =849.263    grad(E)=71.143     E(BOND)=280.633    E(ANGL)=422.581    |
 | E(IMPR)=81.835     E(VDW )=15.984     E(CDIH)=29.079     E(NOE )=19.150     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1632.771        E(kin)=829.764       temperature=1034.836   |
 | Etotal =803.008    grad(E)=67.334     E(BOND)=296.788    E(ANGL)=365.348    |
 | E(IMPR)=71.946     E(VDW )=17.084     E(CDIH)=29.726     E(NOE )=22.115     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1629.679        E(kin)=773.558       temperature=964.738    |
 | Etotal =856.121    grad(E)=70.598     E(BOND)=297.024    E(ANGL)=399.644    |
 | E(IMPR)=82.524     E(VDW )=16.066     E(CDIH)=38.544     E(NOE )=22.319     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1635.530        E(kin)=845.689       temperature=1054.697   |
 | Etotal =789.841    grad(E)=66.931     E(BOND)=265.204    E(ANGL)=378.823    |
 | E(IMPR)=74.988     E(VDW )=14.496     E(CDIH)=45.534     E(NOE )=10.796     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1605.263        E(kin)=828.238       temperature=1032.932   |
 | Etotal =777.025    grad(E)=64.065     E(BOND)=281.573    E(ANGL)=338.424    |
 | E(IMPR)=93.166     E(VDW )=13.486     E(CDIH)=33.307     E(NOE )=17.069     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1601.104        E(kin)=818.921       temperature=1021.313   |
 | Etotal =782.183    grad(E)=68.028     E(BOND)=276.488    E(ANGL)=353.242    |
 | E(IMPR)=73.632     E(VDW )=14.224     E(CDIH)=30.869     E(NOE )=33.729     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1620.241        E(kin)=829.651       temperature=1034.695   |
 | Etotal =790.590    grad(E)=66.702     E(BOND)=261.641    E(ANGL)=374.791    |
 | E(IMPR)=95.341     E(VDW )=13.750     E(CDIH)=21.927     E(NOE )=23.141     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1623.180        E(kin)=793.433       temperature=989.525    |
 | Etotal =829.748    grad(E)=70.114     E(BOND)=297.153    E(ANGL)=367.178    |
 | E(IMPR)=117.060    E(VDW )=15.013     E(CDIH)=25.294     E(NOE )=8.050      |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1615.699        E(kin)=773.026       temperature=964.075    |
 | Etotal =842.673    grad(E)=70.085     E(BOND)=339.750    E(ANGL)=348.419    |
 | E(IMPR)=92.445     E(VDW )=17.496     E(CDIH)=28.926     E(NOE )=15.636     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1617.228        E(kin)=777.035       temperature=969.075    |
 | Etotal =840.193    grad(E)=70.900     E(BOND)=272.743    E(ANGL)=414.681    |
 | E(IMPR)=71.987     E(VDW )=17.911     E(CDIH)=36.128     E(NOE )=26.743     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1642.050        E(kin)=836.467       temperature=1043.196   |
 | Etotal =805.583    grad(E)=69.043     E(BOND)=274.350    E(ANGL)=389.723    |
 | E(IMPR)=69.611     E(VDW )=19.144     E(CDIH)=32.205     E(NOE )=20.550     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1640.871        E(kin)=822.248       temperature=1025.462   |
 | Etotal =818.623    grad(E)=67.463     E(BOND)=267.616    E(ANGL)=388.305    |
 | E(IMPR)=76.586     E(VDW )=19.424     E(CDIH)=47.039     E(NOE )=19.653     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1632.693        E(kin)=787.215       temperature=981.771    |
 | Etotal =845.478    grad(E)=70.391     E(BOND)=313.125    E(ANGL)=397.678    |
 | E(IMPR)=57.643     E(VDW )=17.819     E(CDIH)=38.752     E(NOE )=20.460     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1616.162        E(kin)=845.035       temperature=1053.881   |
 | Etotal =771.128    grad(E)=69.006     E(BOND)=278.876    E(ANGL)=346.757    |
 | E(IMPR)=83.059     E(VDW )=16.557     E(CDIH)=30.513     E(NOE )=15.367     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1626.499        E(kin)=769.841       temperature=960.104    |
 | Etotal =856.658    grad(E)=71.840     E(BOND)=286.497    E(ANGL)=417.075    |
 | E(IMPR)=95.456     E(VDW )=17.369     E(CDIH)=24.733     E(NOE )=15.528     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1608.427        E(kin)=805.248       temperature=1004.261   |
 | Etotal =803.179    grad(E)=67.396     E(BOND)=273.748    E(ANGL)=378.460    |
 | E(IMPR)=77.274     E(VDW )=16.500     E(CDIH)=47.010     E(NOE )=10.188     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1633.535        E(kin)=800.689       temperature=998.575    |
 | Etotal =832.846    grad(E)=69.915     E(BOND)=241.518    E(ANGL)=412.380    |
 | E(IMPR)=89.708     E(VDW )=18.052     E(CDIH)=49.664     E(NOE )=21.524     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1680.019        E(kin)=812.209       temperature=1012.943   |
 | Etotal =867.810    grad(E)=68.498     E(BOND)=271.945    E(ANGL)=427.904    |
 | E(IMPR)=99.897     E(VDW )=18.054     E(CDIH)=40.680     E(NOE )=9.330      |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1617.739        E(kin)=762.245       temperature=950.630    |
 | Etotal =855.494    grad(E)=70.550     E(BOND)=312.503    E(ANGL)=402.052    |
 | E(IMPR)=74.335     E(VDW )=19.295     E(CDIH)=30.604     E(NOE )=16.705     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1646.959        E(kin)=759.800       temperature=947.580    |
 | Etotal =887.159    grad(E)=70.837     E(BOND)=301.751    E(ANGL)=423.052    |
 | E(IMPR)=90.946     E(VDW )=19.526     E(CDIH)=23.467     E(NOE )=28.419     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1649.414        E(kin)=839.042       temperature=1046.407   |
 | Etotal =810.372    grad(E)=68.632     E(BOND)=279.252    E(ANGL)=387.995    |
 | E(IMPR)=85.325     E(VDW )=18.201     E(CDIH)=27.988     E(NOE )=11.612     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1645.257        E(kin)=833.275       temperature=1039.215   |
 | Etotal =811.982    grad(E)=68.444     E(BOND)=241.687    E(ANGL)=415.991    |
 | E(IMPR)=86.723     E(VDW )=18.791     E(CDIH)=35.889     E(NOE )=12.900     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1644.122        E(kin)=812.991       temperature=1013.917   |
 | Etotal =831.131    grad(E)=69.082     E(BOND)=270.065    E(ANGL)=383.661    |
 | E(IMPR)=94.070     E(VDW )=20.000     E(CDIH)=45.889     E(NOE )=17.446     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1650.329        E(kin)=808.543       temperature=1008.370   |
 | Etotal =841.786    grad(E)=70.605     E(BOND)=344.693    E(ANGL)=337.727    |
 | E(IMPR)=81.076     E(VDW )=21.610     E(CDIH)=42.681     E(NOE )=13.999     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1659.215        E(kin)=761.131       temperature=949.240    |
 | Etotal =898.084    grad(E)=71.696     E(BOND)=290.754    E(ANGL)=415.102    |
 | E(IMPR)=95.635     E(VDW )=20.969     E(CDIH)=53.738     E(NOE )=21.887     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1676.638        E(kin)=822.585       temperature=1025.883   |
 | Etotal =854.053    grad(E)=71.130     E(BOND)=289.148    E(ANGL)=406.305    |
 | E(IMPR)=74.566     E(VDW )=20.944     E(CDIH)=45.529     E(NOE )=17.562     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1652.575        E(kin)=764.254       temperature=953.135    |
 | Etotal =888.321    grad(E)=71.989     E(BOND)=330.888    E(ANGL)=389.509    |
 | E(IMPR)=83.700     E(VDW )=18.919     E(CDIH)=49.371     E(NOE )=15.933     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1667.896        E(kin)=740.354       temperature=923.328    |
 | Etotal =927.542    grad(E)=75.554     E(BOND)=320.642    E(ANGL)=419.997    |
 | E(IMPR)=90.605     E(VDW )=17.531     E(CDIH)=55.343     E(NOE )=23.424     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1676.837        E(kin)=783.365       temperature=976.970    |
 | Etotal =893.471    grad(E)=72.653     E(BOND)=300.084    E(ANGL)=411.886    |
 | E(IMPR)=89.194     E(VDW )=17.135     E(CDIH)=48.266     E(NOE )=26.906     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1630.930        E(kin)=803.963       temperature=1002.658   |
 | Etotal =826.968    grad(E)=70.385     E(BOND)=304.119    E(ANGL)=370.555    |
 | E(IMPR)=85.221     E(VDW )=16.085     E(CDIH)=36.819     E(NOE )=14.169     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1647.372        E(kin)=789.743       temperature=984.924    |
 | Etotal =857.629    grad(E)=73.104     E(BOND)=303.287    E(ANGL)=409.947    |
 | E(IMPR)=80.019     E(VDW )=17.260     E(CDIH)=30.554     E(NOE )=16.561     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1635.635        E(kin)=784.575       temperature=978.478    |
 | Etotal =851.060    grad(E)=72.815     E(BOND)=313.801    E(ANGL)=377.852    |
 | E(IMPR)=80.916     E(VDW )=17.000     E(CDIH)=37.169     E(NOE )=24.322     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1628.620        E(kin)=812.005       temperature=1012.688   |
 | Etotal =816.615    grad(E)=69.163     E(BOND)=314.038    E(ANGL)=337.390    |
 | E(IMPR)=81.829     E(VDW )=17.013     E(CDIH)=45.583     E(NOE )=20.764     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1647.225        E(kin)=793.622       temperature=989.762    |
 | Etotal =853.603    grad(E)=71.883     E(BOND)=321.828    E(ANGL)=388.660    |
 | E(IMPR)=66.830     E(VDW )=18.290     E(CDIH)=46.204     E(NOE )=11.791     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1622.783        E(kin)=834.173       temperature=1040.335   |
 | Etotal =788.609    grad(E)=68.032     E(BOND)=273.023    E(ANGL)=371.821    |
 | E(IMPR)=69.950     E(VDW )=20.139     E(CDIH)=35.855     E(NOE )=17.822     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1614.589        E(kin)=790.132       temperature=985.410    |
 | Etotal =824.456    grad(E)=71.562     E(BOND)=305.430    E(ANGL)=388.263    |
 | E(IMPR)=60.917     E(VDW )=20.628     E(CDIH)=35.187     E(NOE )=14.031     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1685.486        E(kin)=781.927       temperature=975.177    |
 | Etotal =903.558    grad(E)=70.755     E(BOND)=331.276    E(ANGL)=389.846    |
 | E(IMPR)=105.212    E(VDW )=19.835     E(CDIH)=33.861     E(NOE )=23.529     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1664.146        E(kin)=762.697       temperature=951.193    |
 | Etotal =901.449    grad(E)=72.454     E(BOND)=353.019    E(ANGL)=370.007    |
 | E(IMPR)=96.720     E(VDW )=19.221     E(CDIH)=36.320     E(NOE )=26.162     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1647.898        E(kin)=829.348       temperature=1034.317   |
 | Etotal =818.550    grad(E)=68.554     E(BOND)=288.060    E(ANGL)=373.424    |
 | E(IMPR)=85.575     E(VDW )=19.186     E(CDIH)=33.089     E(NOE )=19.215     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3147.011        E(kin)=787.296       temperature=981.872    |
 | Etotal =2359.715   grad(E)=177.155    E(BOND)=280.796    E(ANGL)=1036.799   |
 | E(IMPR)=954.514    E(VDW )=19.724     E(CDIH)=34.188     E(NOE )=33.694     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1888.439        E(kin)=875.766       temperature=1092.207   |
 | Etotal =1012.672   grad(E)=111.385    E(BOND)=292.351    E(ANGL)=432.248    |
 | E(IMPR)=197.143    E(VDW )=18.132     E(CDIH)=44.472     E(NOE )=28.326     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1765.994        E(kin)=768.418       temperature=958.329    |
 | Etotal =997.576    grad(E)=113.353    E(BOND)=345.760    E(ANGL)=389.689    |
 | E(IMPR)=174.341    E(VDW )=17.119     E(CDIH)=40.832     E(NOE )=29.835     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1734.769        E(kin)=868.753       temperature=1083.461   |
 | Etotal =866.016    grad(E)=101.813    E(BOND)=242.217    E(ANGL)=408.156    |
 | E(IMPR)=137.315    E(VDW )=16.686     E(CDIH)=38.747     E(NOE )=22.894     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1748.188        E(kin)=789.473       temperature=984.587    |
 | Etotal =958.715    grad(E)=103.712    E(BOND)=256.734    E(ANGL)=500.025    |
 | E(IMPR)=135.249    E(VDW )=15.021     E(CDIH)=34.468     E(NOE )=17.219     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1762.383        E(kin)=798.567       temperature=995.929    |
 | Etotal =963.816    grad(E)=108.738    E(BOND)=286.197    E(ANGL)=411.241    |
 | E(IMPR)=183.456    E(VDW )=14.589     E(CDIH)=44.911     E(NOE )=23.421     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1728.673        E(kin)=785.478       temperature=979.605    |
 | Etotal =943.195    grad(E)=106.291    E(BOND)=270.525    E(ANGL)=448.754    |
 | E(IMPR)=151.797    E(VDW )=13.578     E(CDIH)=38.539     E(NOE )=20.002     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1705.883        E(kin)=829.813       temperature=1034.897   |
 | Etotal =876.070    grad(E)=102.658    E(BOND)=291.854    E(ANGL)=378.328    |
 | E(IMPR)=141.635    E(VDW )=13.692     E(CDIH)=37.643     E(NOE )=12.919     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1721.942        E(kin)=810.343       temperature=1010.614   |
 | Etotal =911.600    grad(E)=101.074    E(BOND)=272.381    E(ANGL)=400.246    |
 | E(IMPR)=160.257    E(VDW )=14.904     E(CDIH)=37.849     E(NOE )=25.963     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1743.425        E(kin)=776.483       temperature=968.387    |
 | Etotal =966.942    grad(E)=108.471    E(BOND)=321.137    E(ANGL)=436.132    |
 | E(IMPR)=136.536    E(VDW )=15.085     E(CDIH)=34.313     E(NOE )=23.740     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1762.518        E(kin)=799.908       temperature=997.601    |
 | Etotal =962.610    grad(E)=107.245    E(BOND)=329.814    E(ANGL)=436.524    |
 | E(IMPR)=119.185    E(VDW )=15.012     E(CDIH)=40.211     E(NOE )=21.864     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1730.313        E(kin)=864.320       temperature=1077.933   |
 | Etotal =865.993    grad(E)=100.093    E(BOND)=256.240    E(ANGL)=388.938    |
 | E(IMPR)=134.909    E(VDW )=14.822     E(CDIH)=49.650     E(NOE )=21.433     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1742.150        E(kin)=804.815       temperature=1003.721   |
 | Etotal =937.335    grad(E)=101.101    E(BOND)=330.838    E(ANGL)=401.146    |
 | E(IMPR)=120.828    E(VDW )=14.861     E(CDIH)=46.940     E(NOE )=22.721     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1720.328        E(kin)=828.616       temperature=1033.404   |
 | Etotal =891.712    grad(E)=98.779     E(BOND)=286.165    E(ANGL)=397.324    |
 | E(IMPR)=131.830    E(VDW )=16.640     E(CDIH)=38.842     E(NOE )=20.912     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1719.392        E(kin)=815.716       temperature=1017.316   |
 | Etotal =903.676    grad(E)=100.389    E(BOND)=266.073    E(ANGL)=438.131    |
 | E(IMPR)=121.984    E(VDW )=18.667     E(CDIH)=46.670     E(NOE )=12.150     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1751.184        E(kin)=803.353       temperature=1001.897   |
 | Etotal =947.832    grad(E)=104.954    E(BOND)=287.006    E(ANGL)=437.448    |
 | E(IMPR)=136.792    E(VDW )=20.370     E(CDIH)=48.864     E(NOE )=17.352     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1765.277        E(kin)=782.657       temperature=976.087    |
 | Etotal =982.620    grad(E)=102.534    E(BOND)=339.793    E(ANGL)=419.228    |
 | E(IMPR)=137.682    E(VDW )=20.378     E(CDIH)=51.425     E(NOE )=14.114     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1753.375        E(kin)=826.612       temperature=1030.905   |
 | Etotal =926.763    grad(E)=101.378    E(BOND)=305.649    E(ANGL)=414.373    |
 | E(IMPR)=119.859    E(VDW )=21.223     E(CDIH)=40.800     E(NOE )=24.860     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1723.183        E(kin)=793.538       temperature=989.657    |
 | Etotal =929.645    grad(E)=100.234    E(BOND)=321.921    E(ANGL)=413.544    |
 | E(IMPR)=123.749    E(VDW )=20.040     E(CDIH)=38.358     E(NOE )=12.033     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1745.972        E(kin)=798.624       temperature=995.999    |
 | Etotal =947.348    grad(E)=103.638    E(BOND)=282.843    E(ANGL)=454.041    |
 | E(IMPR)=125.426    E(VDW )=18.628     E(CDIH)=44.620     E(NOE )=21.790     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1749.707        E(kin)=823.491       temperature=1027.013   |
 | Etotal =926.215    grad(E)=101.421    E(BOND)=283.511    E(ANGL)=438.054    |
 | E(IMPR)=124.243    E(VDW )=18.062     E(CDIH)=49.124     E(NOE )=13.221     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1760.811        E(kin)=754.520       temperature=940.996    |
 | Etotal =1006.291   grad(E)=107.873    E(BOND)=345.107    E(ANGL)=470.102    |
 | E(IMPR)=118.961    E(VDW )=17.734     E(CDIH)=42.762     E(NOE )=11.626     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1721.348        E(kin)=776.714       temperature=968.675    |
 | Etotal =944.634    grad(E)=102.531    E(BOND)=324.947    E(ANGL)=435.887    |
 | E(IMPR)=107.261    E(VDW )=19.222     E(CDIH)=39.997     E(NOE )=17.320     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1732.157        E(kin)=805.659       temperature=1004.773   |
 | Etotal =926.498    grad(E)=103.303    E(BOND)=327.188    E(ANGL)=406.063    |
 | E(IMPR)=110.374    E(VDW )=21.371     E(CDIH)=37.929     E(NOE )=23.573     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1725.741        E(kin)=789.723       temperature=984.899    |
 | Etotal =936.018    grad(E)=99.968     E(BOND)=312.716    E(ANGL)=423.699    |
 | E(IMPR)=113.619    E(VDW )=23.290     E(CDIH)=33.274     E(NOE )=29.419     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1743.778        E(kin)=765.333       temperature=954.481    |
 | Etotal =978.445    grad(E)=105.307    E(BOND)=371.650    E(ANGL)=408.535    |
 | E(IMPR)=110.230    E(VDW )=24.651     E(CDIH)=37.718     E(NOE )=25.661     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1733.454        E(kin)=794.681       temperature=991.082    |
 | Etotal =938.773    grad(E)=103.263    E(BOND)=335.238    E(ANGL)=379.689    |
 | E(IMPR)=141.220    E(VDW )=23.324     E(CDIH)=33.576     E(NOE )=25.726     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1721.861        E(kin)=827.993       temperature=1032.626   |
 | Etotal =893.869    grad(E)=98.293     E(BOND)=338.116    E(ANGL)=381.108    |
 | E(IMPR)=99.724     E(VDW )=23.900     E(CDIH)=35.855     E(NOE )=15.165     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1727.583        E(kin)=801.145       temperature=999.144    |
 | Etotal =926.438    grad(E)=101.068    E(BOND)=294.739    E(ANGL)=402.065    |
 | E(IMPR)=144.740    E(VDW )=23.208     E(CDIH)=38.323     E(NOE )=23.361     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1720.923        E(kin)=792.660       temperature=988.561    |
 | Etotal =928.263    grad(E)=105.224    E(BOND)=284.705    E(ANGL)=447.932    |
 | E(IMPR)=130.502    E(VDW )=21.622     E(CDIH)=27.953     E(NOE )=15.550     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1692.874        E(kin)=826.333       temperature=1030.557   |
 | Etotal =866.540    grad(E)=96.569     E(BOND)=297.220    E(ANGL)=405.621    |
 | E(IMPR)=98.633     E(VDW )=18.310     E(CDIH)=29.248     E(NOE )=17.508     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1727.197        E(kin)=816.411       temperature=1018.183   |
 | Etotal =910.786    grad(E)=103.022    E(BOND)=319.247    E(ANGL)=401.980    |
 | E(IMPR)=117.557    E(VDW )=16.431     E(CDIH)=32.341     E(NOE )=23.230     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1747.432        E(kin)=790.514       temperature=985.885    |
 | Etotal =956.918    grad(E)=102.075    E(BOND)=315.136    E(ANGL)=446.415    |
 | E(IMPR)=119.623    E(VDW )=16.177     E(CDIH)=29.678     E(NOE )=29.889     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1750.112        E(kin)=783.397       temperature=977.009    |
 | Etotal =966.715    grad(E)=105.392    E(BOND)=320.384    E(ANGL)=449.798    |
 | E(IMPR)=125.555    E(VDW )=16.451     E(CDIH)=30.422     E(NOE )=24.104     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1747.846        E(kin)=759.032       temperature=946.623    |
 | Etotal =988.814    grad(E)=109.395    E(BOND)=337.692    E(ANGL)=461.794    |
 | E(IMPR)=115.164    E(VDW )=17.920     E(CDIH)=29.282     E(NOE )=26.962     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1753.414        E(kin)=816.513       temperature=1018.309   |
 | Etotal =936.901    grad(E)=104.415    E(BOND)=310.385    E(ANGL)=452.805    |
 | E(IMPR)=96.297     E(VDW )=18.902     E(CDIH)=30.975     E(NOE )=27.538     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1737.551        E(kin)=793.457       temperature=989.556    |
 | Etotal =944.094    grad(E)=107.360    E(BOND)=286.279    E(ANGL)=475.707    |
 | E(IMPR)=109.663    E(VDW )=19.585     E(CDIH)=28.160     E(NOE )=24.699     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1726.072        E(kin)=811.703       temperature=1012.312   |
 | Etotal =914.369    grad(E)=103.109    E(BOND)=268.512    E(ANGL)=453.122    |
 | E(IMPR)=117.360    E(VDW )=20.191     E(CDIH)=31.773     E(NOE )=23.412     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1724.948        E(kin)=811.516       temperature=1012.078   |
 | Etotal =913.432    grad(E)=99.846     E(BOND)=290.224    E(ANGL)=423.955    |
 | E(IMPR)=112.994    E(VDW )=19.827     E(CDIH)=39.634     E(NOE )=26.799     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1720.720        E(kin)=843.263       temperature=1051.671   |
 | Etotal =877.457    grad(E)=98.457     E(BOND)=284.571    E(ANGL)=417.679    |
 | E(IMPR)=99.786     E(VDW )=19.307     E(CDIH)=36.698     E(NOE )=19.416     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1721.370        E(kin)=803.467       temperature=1002.040   |
 | Etotal =917.903    grad(E)=100.800    E(BOND)=275.442    E(ANGL)=443.222    |
 | E(IMPR)=125.589    E(VDW )=19.008     E(CDIH)=42.225     E(NOE )=12.417     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1732.868        E(kin)=784.119       temperature=977.910    |
 | Etotal =948.749    grad(E)=108.687    E(BOND)=300.458    E(ANGL)=440.336    |
 | E(IMPR)=129.968    E(VDW )=19.634     E(CDIH)=38.649     E(NOE )=19.703     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1721.426        E(kin)=837.311       temperature=1044.248   |
 | Etotal =884.116    grad(E)=101.242    E(BOND)=284.682    E(ANGL)=392.248    |
 | E(IMPR)=143.285    E(VDW )=20.138     E(CDIH)=29.136     E(NOE )=14.628     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1724.434        E(kin)=807.992       temperature=1007.682   |
 | Etotal =916.442    grad(E)=103.627    E(BOND)=266.379    E(ANGL)=459.027    |
 | E(IMPR)=117.678    E(VDW )=19.121     E(CDIH)=28.555     E(NOE )=25.682     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1729.340        E(kin)=880.372       temperature=1097.952   |
 | Etotal =848.968    grad(E)=98.319     E(BOND)=224.759    E(ANGL)=425.871    |
 | E(IMPR)=117.868    E(VDW )=21.736     E(CDIH)=34.227     E(NOE )=24.508     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1726.081        E(kin)=849.950       temperature=1060.011   |
 | Etotal =876.131    grad(E)=98.135     E(BOND)=273.477    E(ANGL)=410.896    |
 | E(IMPR)=110.216    E(VDW )=19.883     E(CDIH)=34.446     E(NOE )=27.213     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1698.097        E(kin)=829.400       temperature=1034.382   |
 | Etotal =868.697    grad(E)=101.440    E(BOND)=297.528    E(ANGL)=415.208    |
 | E(IMPR)=97.206     E(VDW )=17.781     E(CDIH)=27.437     E(NOE )=13.539     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1696.543        E(kin)=832.391       temperature=1038.112   |
 | Etotal =864.151    grad(E)=102.983    E(BOND)=301.542    E(ANGL)=390.212    |
 | E(IMPR)=113.067    E(VDW )=14.780     E(CDIH)=29.473     E(NOE )=15.078     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1717.059        E(kin)=764.023       temperature=952.848    |
 | Etotal =953.035    grad(E)=107.125    E(BOND)=317.254    E(ANGL)=451.428    |
 | E(IMPR)=125.196    E(VDW )=13.841     E(CDIH)=28.158     E(NOE )=17.157     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1705.763        E(kin)=793.324       temperature=989.390    |
 | Etotal =912.439    grad(E)=103.927    E(BOND)=303.483    E(ANGL)=425.300    |
 | E(IMPR)=121.942    E(VDW )=13.599     E(CDIH)=30.447     E(NOE )=17.667     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1721.457        E(kin)=827.977       temperature=1032.607   |
 | Etotal =893.480    grad(E)=104.654    E(BOND)=272.994    E(ANGL)=453.241    |
 | E(IMPR)=101.607    E(VDW )=13.564     E(CDIH)=29.168     E(NOE )=22.905     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1711.799        E(kin)=762.025       temperature=950.355    |
 | Etotal =949.774    grad(E)=107.473    E(BOND)=290.128    E(ANGL)=492.143    |
 | E(IMPR)=105.605    E(VDW )=14.868     E(CDIH)=31.661     E(NOE )=15.369     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1719.770        E(kin)=817.401       temperature=1019.417   |
 | Etotal =902.369    grad(E)=100.493    E(BOND)=313.020    E(ANGL)=403.651    |
 | E(IMPR)=116.326    E(VDW )=14.510     E(CDIH)=36.262     E(NOE )=18.601     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1738.180        E(kin)=781.749       temperature=974.954    |
 | Etotal =956.430    grad(E)=110.033    E(BOND)=338.664    E(ANGL)=409.626    |
 | E(IMPR)=135.736    E(VDW )=14.553     E(CDIH)=38.472     E(NOE )=19.379     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1748.414        E(kin)=753.605       temperature=939.854    |
 | Etotal =994.809    grad(E)=109.904    E(BOND)=310.564    E(ANGL)=483.395    |
 | E(IMPR)=130.688    E(VDW )=15.508     E(CDIH)=42.326     E(NOE )=12.328     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1749.131        E(kin)=805.889       temperature=1005.060   |
 | Etotal =943.242    grad(E)=111.605    E(BOND)=336.287    E(ANGL)=423.071    |
 | E(IMPR)=105.194    E(VDW )=16.193     E(CDIH)=32.721     E(NOE )=29.777     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1728.881        E(kin)=822.238       temperature=1025.450   |
 | Etotal =906.642    grad(E)=104.704    E(BOND)=315.476    E(ANGL)=410.425    |
 | E(IMPR)=109.994    E(VDW )=16.354     E(CDIH)=30.015     E(NOE )=24.379     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1748.188        E(kin)=843.635       temperature=1052.135   |
 | Etotal =904.552    grad(E)=104.741    E(BOND)=344.632    E(ANGL)=384.027    |
 | E(IMPR)=105.442    E(VDW )=15.683     E(CDIH)=26.813     E(NOE )=27.956     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1723.522        E(kin)=797.485       temperature=994.579    |
 | Etotal =926.038    grad(E)=105.199    E(BOND)=290.238    E(ANGL)=485.519    |
 | E(IMPR)=91.485     E(VDW )=15.611     E(CDIH)=23.358     E(NOE )=19.826     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1732.248        E(kin)=815.885       temperature=1017.526   |
 | Etotal =916.363    grad(E)=109.392    E(BOND)=311.772    E(ANGL)=441.735    |
 | E(IMPR)=103.459    E(VDW )=14.123     E(CDIH)=23.200     E(NOE )=22.074     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1716.644        E(kin)=793.920       temperature=990.133    |
 | Etotal =922.725    grad(E)=107.866    E(BOND)=339.639    E(ANGL)=429.052    |
 | E(IMPR)=93.282     E(VDW )=13.709     E(CDIH)=30.255     E(NOE )=16.788     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1729.145        E(kin)=781.057       temperature=974.091    |
 | Etotal =948.088    grad(E)=110.164    E(BOND)=316.779    E(ANGL)=446.075    |
 | E(IMPR)=111.411    E(VDW )=14.793     E(CDIH)=33.662     E(NOE )=25.368     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1720.866        E(kin)=847.057       temperature=1056.403   |
 | Etotal =873.809    grad(E)=103.564    E(BOND)=288.658    E(ANGL)=400.160    |
 | E(IMPR)=110.602    E(VDW )=16.135     E(CDIH)=32.052     E(NOE )=26.201     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1717.946        E(kin)=811.039       temperature=1011.482   |
 | Etotal =906.908    grad(E)=103.625    E(BOND)=320.248    E(ANGL)=403.078    |
 | E(IMPR)=118.314    E(VDW )=16.230     E(CDIH)=27.056     E(NOE )=21.980     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1705.903        E(kin)=801.002       temperature=998.965    |
 | Etotal =904.901    grad(E)=107.067    E(BOND)=309.432    E(ANGL)=420.034    |
 | E(IMPR)=120.039    E(VDW )=16.495     E(CDIH)=22.964     E(NOE )=15.936     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1724.521        E(kin)=824.781       temperature=1028.621   |
 | Etotal =899.740    grad(E)=104.026    E(BOND)=278.358    E(ANGL)=446.431    |
 | E(IMPR)=113.275    E(VDW )=15.576     E(CDIH)=28.085     E(NOE )=18.015     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1720.250        E(kin)=837.578       temperature=1044.581   |
 | Etotal =882.672    grad(E)=102.786    E(BOND)=300.648    E(ANGL)=399.829    |
 | E(IMPR)=113.486    E(VDW )=16.750     E(CDIH)=30.308     E(NOE )=21.651     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1710.193        E(kin)=783.249       temperature=976.825    |
 | Etotal =926.944    grad(E)=105.280    E(BOND)=341.664    E(ANGL)=433.842    |
 | E(IMPR)=89.147     E(VDW )=19.290     E(CDIH)=28.176     E(NOE )=14.825     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1719.411        E(kin)=764.477       temperature=953.413    |
 | Etotal =954.934    grad(E)=108.955    E(BOND)=352.855    E(ANGL)=410.221    |
 | E(IMPR)=117.224    E(VDW )=20.374     E(CDIH)=32.818     E(NOE )=21.444     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1725.354        E(kin)=780.211       temperature=973.035    |
 | Etotal =945.144    grad(E)=105.142    E(BOND)=308.281    E(ANGL)=434.874    |
 | E(IMPR)=131.063    E(VDW )=20.137     E(CDIH)=29.448     E(NOE )=21.342     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1732.270        E(kin)=836.175       temperature=1042.831   |
 | Etotal =896.095    grad(E)=102.286    E(BOND)=320.393    E(ANGL)=400.553    |
 | E(IMPR)=101.805    E(VDW )=20.322     E(CDIH)=29.971     E(NOE )=23.052     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1753.542        E(kin)=732.306       temperature=913.292    |
 | Etotal =1021.236   grad(E)=113.912    E(BOND)=335.149    E(ANGL)=514.243    |
 | E(IMPR)=102.924    E(VDW )=19.402     E(CDIH)=29.884     E(NOE )=19.634     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1714.753        E(kin)=811.851       temperature=1012.495   |
 | Etotal =902.902    grad(E)=103.189    E(BOND)=298.894    E(ANGL)=455.219    |
 | E(IMPR)=80.715     E(VDW )=17.340     E(CDIH)=27.520     E(NOE )=23.214     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1712.451        E(kin)=799.951       temperature=997.655    |
 | Etotal =912.500    grad(E)=102.993    E(BOND)=283.648    E(ANGL)=457.762    |
 | E(IMPR)=109.498    E(VDW )=17.819     E(CDIH)=26.021     E(NOE )=17.752     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1715.126        E(kin)=829.416       temperature=1034.401   |
 | Etotal =885.711    grad(E)=102.934    E(BOND)=315.453    E(ANGL)=402.118    |
 | E(IMPR)=106.415    E(VDW )=17.466     E(CDIH)=24.076     E(NOE )=20.182     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1748.081        E(kin)=798.389       temperature=995.706    |
 | Etotal =949.692    grad(E)=110.266    E(BOND)=305.318    E(ANGL)=472.207    |
 | E(IMPR)=106.601    E(VDW )=16.943     E(CDIH)=27.934     E(NOE )=20.688     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1742.898        E(kin)=811.109       temperature=1011.570   |
 | Etotal =931.789    grad(E)=104.889    E(BOND)=317.575    E(ANGL)=435.400    |
 | E(IMPR)=112.502    E(VDW )=17.269     E(CDIH)=25.738     E(NOE )=23.306     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1711.058        E(kin)=789.218       temperature=984.269    |
 | Etotal =921.840    grad(E)=101.678    E(BOND)=335.516    E(ANGL)=401.600    |
 | E(IMPR)=103.066    E(VDW )=15.144     E(CDIH)=28.416     E(NOE )=38.098     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1714.623        E(kin)=771.192       temperature=961.789    |
 | Etotal =943.431    grad(E)=103.899    E(BOND)=288.126    E(ANGL)=458.506    |
 | E(IMPR)=133.123    E(VDW )=13.428     E(CDIH)=26.066     E(NOE )=24.181     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1700.618        E(kin)=798.894       temperature=996.336    |
 | Etotal =901.724    grad(E)=103.847    E(BOND)=346.844    E(ANGL)=392.678    |
 | E(IMPR)=100.347    E(VDW )=13.404     E(CDIH)=27.109     E(NOE )=21.342     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1715.612        E(kin)=785.166       temperature=979.216    |
 | Etotal =930.446    grad(E)=107.801    E(BOND)=316.744    E(ANGL)=447.942    |
 | E(IMPR)=95.913     E(VDW )=14.948     E(CDIH)=26.524     E(NOE )=28.375     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1717.838        E(kin)=822.071       temperature=1025.241   |
 | Etotal =895.768    grad(E)=102.632    E(BOND)=278.481    E(ANGL)=441.415    |
 | E(IMPR)=100.285    E(VDW )=15.139     E(CDIH)=31.859     E(NOE )=28.588     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1721.431        E(kin)=828.724       temperature=1033.539   |
 | Etotal =892.708    grad(E)=100.855    E(BOND)=273.336    E(ANGL)=425.482    |
 | E(IMPR)=122.833    E(VDW )=15.061     E(CDIH)=36.393     E(NOE )=19.603     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1719.972        E(kin)=780.788       temperature=973.755    |
 | Etotal =939.184    grad(E)=102.010    E(BOND)=314.328    E(ANGL)=436.941    |
 | E(IMPR)=111.779    E(VDW )=15.871     E(CDIH)=36.821     E(NOE )=23.445     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1719.283        E(kin)=765.045       temperature=954.122    |
 | Etotal =954.237    grad(E)=109.459    E(BOND)=309.757    E(ANGL)=413.970    |
 | E(IMPR)=159.986    E(VDW )=16.034     E(CDIH)=31.992     E(NOE )=22.498     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1750.352        E(kin)=806.969       temperature=1006.408   |
 | Etotal =943.383    grad(E)=111.020    E(BOND)=304.035    E(ANGL)=432.686    |
 | E(IMPR)=122.131    E(VDW )=15.824     E(CDIH)=32.303     E(NOE )=36.404     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1764.582        E(kin)=805.802       temperature=1004.951   |
 | Etotal =958.780    grad(E)=108.601    E(BOND)=303.386    E(ANGL)=444.626    |
 | E(IMPR)=134.626    E(VDW )=15.745     E(CDIH)=29.757     E(NOE )=30.639     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1745.072        E(kin)=760.623       temperature=948.607    |
 | Etotal =984.449    grad(E)=108.983    E(BOND)=310.247    E(ANGL)=454.432    |
 | E(IMPR)=139.162    E(VDW )=16.729     E(CDIH)=30.099     E(NOE )=33.780     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1740.313        E(kin)=803.821       temperature=1002.481   |
 | Etotal =936.492    grad(E)=110.068    E(BOND)=313.038    E(ANGL)=417.147    |
 | E(IMPR)=135.941    E(VDW )=16.961     E(CDIH)=26.408     E(NOE )=26.997     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1709.915        E(kin)=824.166       temperature=1027.855   |
 | Etotal =885.749    grad(E)=104.100    E(BOND)=310.579    E(ANGL)=388.557    |
 | E(IMPR)=111.945    E(VDW )=16.792     E(CDIH)=26.349     E(NOE )=31.527     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1722.017        E(kin)=798.576       temperature=995.939    |
 | Etotal =923.441    grad(E)=105.902    E(BOND)=340.115    E(ANGL)=404.034    |
 | E(IMPR)=111.899    E(VDW )=17.972     E(CDIH)=30.360     E(NOE )=19.062     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1743.366        E(kin)=803.489       temperature=1002.067   |
 | Etotal =939.877    grad(E)=110.974    E(BOND)=316.667    E(ANGL)=428.283    |
 | E(IMPR)=129.974    E(VDW )=17.093     E(CDIH)=26.151     E(NOE )=21.708     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1712.203        E(kin)=816.210       temperature=1017.932   |
 | Etotal =895.993    grad(E)=105.958    E(BOND)=303.896    E(ANGL)=415.225    |
 | E(IMPR)=113.626    E(VDW )=16.020     E(CDIH)=26.281     E(NOE )=20.944     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1735.630        E(kin)=787.220       temperature=981.777    |
 | Etotal =948.410    grad(E)=109.764    E(BOND)=326.769    E(ANGL)=421.972    |
 | E(IMPR)=131.300    E(VDW )=16.647     E(CDIH)=26.156     E(NOE )=25.567     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1724.674        E(kin)=816.152       temperature=1017.860   |
 | Etotal =908.522    grad(E)=103.768    E(BOND)=314.234    E(ANGL)=408.499    |
 | E(IMPR)=126.243    E(VDW )=17.225     E(CDIH)=29.557     E(NOE )=12.764     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1743.274        E(kin)=790.434       temperature=985.786    |
 | Etotal =952.840    grad(E)=105.990    E(BOND)=295.234    E(ANGL)=456.899    |
 | E(IMPR)=123.639    E(VDW )=17.640     E(CDIH)=30.715     E(NOE )=28.714     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1730.530        E(kin)=817.635       temperature=1019.709   |
 | Etotal =912.895    grad(E)=102.083    E(BOND)=289.526    E(ANGL)=464.383    |
 | E(IMPR)=88.573     E(VDW )=18.316     E(CDIH)=28.074     E(NOE )=24.023     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1718.589        E(kin)=822.654       temperature=1025.969   |
 | Etotal =895.935    grad(E)=105.154    E(BOND)=324.767    E(ANGL)=397.350    |
 | E(IMPR)=104.773    E(VDW )=18.375     E(CDIH)=33.071     E(NOE )=17.599     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1735.787        E(kin)=791.387       temperature=986.975    |
 | Etotal =944.400    grad(E)=108.641    E(BOND)=290.568    E(ANGL)=453.434    |
 | E(IMPR)=133.668    E(VDW )=19.373     E(CDIH)=36.217     E(NOE )=11.139     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1737.337        E(kin)=799.349       temperature=996.904    |
 | Etotal =937.988    grad(E)=107.237    E(BOND)=309.431    E(ANGL)=453.085    |
 | E(IMPR)=106.519    E(VDW )=19.293     E(CDIH)=30.848     E(NOE )=18.811     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1718.417        E(kin)=786.584       temperature=980.985    |
 | Etotal =931.833    grad(E)=107.068    E(BOND)=317.513    E(ANGL)=414.159    |
 | E(IMPR)=118.963    E(VDW )=18.424     E(CDIH)=31.333     E(NOE )=31.440     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1728.313        E(kin)=825.755       temperature=1029.836   |
 | Etotal =902.558    grad(E)=100.834    E(BOND)=330.104    E(ANGL)=409.057    |
 | E(IMPR)=94.775     E(VDW )=17.829     E(CDIH)=28.499     E(NOE )=22.294     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1715.024        E(kin)=820.974       temperature=1023.874   |
 | Etotal =894.049    grad(E)=103.524    E(BOND)=298.914    E(ANGL)=440.147    |
 | E(IMPR)=90.204     E(VDW )=18.923     E(CDIH)=28.966     E(NOE )=16.896     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1727.244        E(kin)=785.352       temperature=979.448    |
 | Etotal =941.891    grad(E)=105.762    E(BOND)=303.939    E(ANGL)=457.946    |
 | E(IMPR)=110.854    E(VDW )=20.110     E(CDIH)=24.222     E(NOE )=24.820     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1745.738        E(kin)=798.337       temperature=995.641    |
 | Etotal =947.402    grad(E)=105.168    E(BOND)=247.049    E(ANGL)=500.837    |
 | E(IMPR)=124.938    E(VDW )=20.350     E(CDIH)=26.366     E(NOE )=27.863     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1727.947        E(kin)=759.321       temperature=946.983    |
 | Etotal =968.626    grad(E)=105.742    E(BOND)=354.658    E(ANGL)=425.238    |
 | E(IMPR)=125.551    E(VDW )=20.038     E(CDIH)=21.393     E(NOE )=21.747     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1728.532        E(kin)=851.186       temperature=1061.552   |
 | Etotal =877.346    grad(E)=99.661     E(BOND)=268.004    E(ANGL)=439.748    |
 | E(IMPR)=101.282    E(VDW )=18.621     E(CDIH)=21.473     E(NOE )=28.219     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1715.521        E(kin)=739.628       temperature=922.423    |
 | Etotal =975.894    grad(E)=109.635    E(BOND)=319.937    E(ANGL)=479.820    |
 | E(IMPR)=113.386    E(VDW )=18.166     E(CDIH)=23.481     E(NOE )=21.106     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1707.357        E(kin)=843.908       temperature=1052.476   |
 | Etotal =863.449    grad(E)=103.062    E(BOND)=293.633    E(ANGL)=402.050    |
 | E(IMPR)=104.722    E(VDW )=17.978     E(CDIH)=18.675     E(NOE )=26.390     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1727.201        E(kin)=850.848       temperature=1061.131   |
 | Etotal =876.353    grad(E)=102.175    E(BOND)=288.784    E(ANGL)=404.752    |
 | E(IMPR)=96.539     E(VDW )=17.721     E(CDIH)=26.922     E(NOE )=41.635     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1726.492        E(kin)=789.725       temperature=984.901    |
 | Etotal =936.768    grad(E)=105.588    E(BOND)=272.097    E(ANGL)=472.109    |
 | E(IMPR)=129.267    E(VDW )=15.660     E(CDIH)=29.376     E(NOE )=18.258     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1712.853        E(kin)=759.490       temperature=947.193    |
 | Etotal =953.364    grad(E)=106.218    E(BOND)=295.886    E(ANGL)=486.266    |
 | E(IMPR)=117.034    E(VDW )=15.478     E(CDIH)=25.464     E(NOE )=13.236     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1715.601        E(kin)=801.864       temperature=1000.040   |
 | Etotal =913.737    grad(E)=106.734    E(BOND)=284.183    E(ANGL)=439.240    |
 | E(IMPR)=131.538    E(VDW )=16.000     E(CDIH)=23.253     E(NOE )=19.524     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1712.575        E(kin)=812.317       temperature=1013.076   |
 | Etotal =900.258    grad(E)=103.882    E(BOND)=276.287    E(ANGL)=469.600    |
 | E(IMPR)=100.403    E(VDW )=15.963     E(CDIH)=25.549     E(NOE )=12.457     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1708.438        E(kin)=804.127       temperature=1002.862   |
 | Etotal =904.311    grad(E)=103.043    E(BOND)=332.555    E(ANGL)=386.106    |
 | E(IMPR)=132.442    E(VDW )=14.190     E(CDIH)=22.912     E(NOE )=16.106     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1706.191        E(kin)=790.477       temperature=985.840    |
 | Etotal =915.714    grad(E)=106.055    E(BOND)=288.782    E(ANGL)=469.941    |
 | E(IMPR)=98.957     E(VDW )=15.995     E(CDIH)=25.116     E(NOE )=16.922     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1728.345        E(kin)=772.474       temperature=963.387    |
 | Etotal =955.871    grad(E)=108.073    E(BOND)=344.088    E(ANGL)=437.206    |
 | E(IMPR)=121.912    E(VDW )=16.554     E(CDIH)=27.346     E(NOE )=8.765      |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1715.218        E(kin)=774.173       temperature=965.505    |
 | Etotal =941.045    grad(E)=103.453    E(BOND)=321.256    E(ANGL)=442.265    |
 | E(IMPR)=115.102    E(VDW )=16.913     E(CDIH)=23.081     E(NOE )=22.429     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1706.276        E(kin)=786.769       temperature=981.215    |
 | Etotal =919.507    grad(E)=101.946    E(BOND)=298.321    E(ANGL)=447.195    |
 | E(IMPR)=107.403    E(VDW )=18.058     E(CDIH)=29.205     E(NOE )=19.325     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1734.906        E(kin)=819.260       temperature=1021.736   |
 | Etotal =915.646    grad(E)=101.729    E(BOND)=298.040    E(ANGL)=418.823    |
 | E(IMPR)=136.846    E(VDW )=19.599     E(CDIH)=27.279     E(NOE )=15.059     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1763.120        E(kin)=817.322       temperature=1019.318   |
 | Etotal =945.798    grad(E)=104.875    E(BOND)=285.449    E(ANGL)=481.854    |
 | E(IMPR)=107.905    E(VDW )=21.372     E(CDIH)=34.642     E(NOE )=14.576     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1771.763        E(kin)=799.688       temperature=997.326    |
 | Etotal =972.075    grad(E)=108.032    E(BOND)=322.333    E(ANGL)=426.198    |
 | E(IMPR)=131.359    E(VDW )=23.652     E(CDIH)=39.215     E(NOE )=29.318     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1770.707        E(kin)=800.277       temperature=998.061    |
 | Etotal =970.430    grad(E)=108.686    E(BOND)=328.190    E(ANGL)=440.912    |
 | E(IMPR)=124.954    E(VDW )=24.463     E(CDIH)=34.999     E(NOE )=16.911     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1737.308        E(kin)=832.254       temperature=1037.941   |
 | Etotal =905.054    grad(E)=100.478    E(BOND)=307.987    E(ANGL)=429.699    |
 | E(IMPR)=88.812     E(VDW )=23.680     E(CDIH)=29.910     E(NOE )=24.967     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1759.129        E(kin)=776.263       temperature=968.112    |
 | Etotal =982.867    grad(E)=105.959    E(BOND)=313.494    E(ANGL)=485.245    |
 | E(IMPR)=106.865    E(VDW )=22.795     E(CDIH)=35.266     E(NOE )=19.202     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1746.733        E(kin)=766.491       temperature=955.925    |
 | Etotal =980.242    grad(E)=106.736    E(BOND)=365.953    E(ANGL)=424.374    |
 | E(IMPR)=121.768    E(VDW )=21.658     E(CDIH)=29.959     E(NOE )=16.530     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1761.083        E(kin)=762.486       temperature=950.931    |
 | Etotal =998.597    grad(E)=106.426    E(BOND)=348.193    E(ANGL)=442.586    |
 | E(IMPR)=135.776    E(VDW )=19.656     E(CDIH)=31.976     E(NOE )=20.409     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1741.100        E(kin)=802.407       temperature=1000.718   |
 | Etotal =938.693    grad(E)=106.419    E(BOND)=339.557    E(ANGL)=415.236    |
 | E(IMPR)=125.119    E(VDW )=18.333     E(CDIH)=30.263     E(NOE )=10.185     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1778.747        E(kin)=791.782       temperature=987.466    |
 | Etotal =986.966    grad(E)=111.547    E(BOND)=330.646    E(ANGL)=452.318    |
 | E(IMPR)=141.270    E(VDW )=16.813     E(CDIH)=29.787     E(NOE )=16.132     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1748.600        E(kin)=783.946       temperature=977.695    |
 | Etotal =964.654    grad(E)=104.235    E(BOND)=309.061    E(ANGL)=451.551    |
 | E(IMPR)=125.001    E(VDW )=17.147     E(CDIH)=29.447     E(NOE )=32.447     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1710.428        E(kin)=790.497       temperature=985.864    |
 | Etotal =919.931    grad(E)=97.547     E(BOND)=345.206    E(ANGL)=397.999    |
 | E(IMPR)=115.898    E(VDW )=16.512     E(CDIH)=26.476     E(NOE )=17.840     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1742.117        E(kin)=813.627       temperature=1014.711   |
 | Etotal =928.490    grad(E)=105.413    E(BOND)=288.965    E(ANGL)=433.569    |
 | E(IMPR)=146.460    E(VDW )=16.399     E(CDIH)=25.462     E(NOE )=17.635     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1706.037        E(kin)=809.026       temperature=1008.972   |
 | Etotal =897.011    grad(E)=96.954     E(BOND)=338.287    E(ANGL)=392.938    |
 | E(IMPR)=99.636     E(VDW )=16.871     E(CDIH)=25.312     E(NOE )=23.967     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1728.763        E(kin)=781.191       temperature=974.258    |
 | Etotal =947.572    grad(E)=102.135    E(BOND)=352.356    E(ANGL)=411.273    |
 | E(IMPR)=127.839    E(VDW )=16.936     E(CDIH)=23.125     E(NOE )=16.043     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2662.195        E(kin)=787.760       temperature=982.451    |
 | Etotal =1874.435   grad(E)=112.453    E(BOND)=318.597    E(ANGL)=426.650    |
 | E(IMPR)=117.181    E(VDW )=11.986     E(CDIH)=973.968    E(NOE )=26.053     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1548.738        E(kin)=738.310       temperature=920.780    |
 | Etotal =810.428    grad(E)=80.119     E(BOND)=220.440    E(ANGL)=364.792    |
 | E(IMPR)=88.573     E(VDW )=12.752     E(CDIH)=46.946     E(NOE )=76.925     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969242     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1553.066        E(kin)=738.310       temperature=920.780    |
 | Etotal =814.755    grad(E)=80.122     E(BOND)=220.440    E(ANGL)=364.792    |
 | E(IMPR)=88.573     E(VDW )=17.080     E(CDIH)=46.946     E(NOE )=76.925     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1524.763        E(kin)=726.727       temperature=906.333    |
 | Etotal =798.036    grad(E)=79.611     E(BOND)=206.276    E(ANGL)=405.837    |
 | E(IMPR)=92.379     E(VDW )=18.127     E(CDIH)=34.173     E(NOE )=41.244     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00704     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1531.018        E(kin)=726.727       temperature=906.333    |
 | Etotal =804.291    grad(E)=79.614     E(BOND)=206.276    E(ANGL)=405.837    |
 | E(IMPR)=92.379     E(VDW )=24.382     E(CDIH)=34.173     E(NOE )=41.244     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1462.224        E(kin)=687.349       temperature=857.223    |
 | Etotal =774.875    grad(E)=81.243     E(BOND)=219.211    E(ANGL)=355.386    |
 | E(IMPR)=87.296     E(VDW )=22.962     E(CDIH)=19.972     E(NOE )=70.048     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00850     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1470.166        E(kin)=687.349       temperature=857.223    |
 | Etotal =782.818    grad(E)=81.241     E(BOND)=219.211    E(ANGL)=355.386    |
 | E(IMPR)=87.296     E(VDW )=30.905     E(CDIH)=19.972     E(NOE )=70.048     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1409.624        E(kin)=679.486       temperature=847.417    |
 | Etotal =730.138    grad(E)=77.635     E(BOND)=192.975    E(ANGL)=336.244    |
 | E(IMPR)=79.145     E(VDW )=23.149     E(CDIH)=17.426     E(NOE )=81.200     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05927     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1417.238        E(kin)=679.486       temperature=847.417    |
 | Etotal =737.752    grad(E)=77.639     E(BOND)=192.975    E(ANGL)=336.244    |
 | E(IMPR)=79.145     E(VDW )=30.762     E(CDIH)=17.426     E(NOE )=81.200     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1291.354        E(kin)=596.567       temperature=744.005    |
 | Etotal =694.788    grad(E)=83.257     E(BOND)=185.379    E(ANGL)=312.176    |
 | E(IMPR)=80.994     E(VDW )=23.925     E(CDIH)=10.887     E(NOE )=81.427     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992007     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1298.807        E(kin)=596.567       temperature=744.005    |
 | Etotal =702.241    grad(E)=83.260     E(BOND)=185.379    E(ANGL)=312.176    |
 | E(IMPR)=80.994     E(VDW )=31.378     E(CDIH)=10.887     E(NOE )=81.427     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1233.225        E(kin)=586.994       temperature=732.067    |
 | Etotal =646.231    grad(E)=77.577     E(BOND)=174.207    E(ANGL)=287.259    |
 | E(IMPR)=76.089     E(VDW )=25.692     E(CDIH)=37.309     E(NOE )=45.676     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04581     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1241.096        E(kin)=586.994       temperature=732.067    |
 | Etotal =654.102    grad(E)=77.583     E(BOND)=174.207    E(ANGL)=287.259    |
 | E(IMPR)=76.089     E(VDW )=33.563     E(CDIH)=37.309     E(NOE )=45.676     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1178.718        E(kin)=521.558       temperature=650.459    |
 | Etotal =657.159    grad(E)=78.419     E(BOND)=176.275    E(ANGL)=287.617    |
 | E(IMPR)=77.761     E(VDW )=25.990     E(CDIH)=15.387     E(NOE )=74.128     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00071     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1186.148        E(kin)=521.558       temperature=650.459    |
 | Etotal =664.590    grad(E)=78.420     E(BOND)=176.275    E(ANGL)=287.617    |
 | E(IMPR)=77.761     E(VDW )=33.420     E(CDIH)=15.387     E(NOE )=74.128     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1098.308        E(kin)=519.843       temperature=648.319    |
 | Etotal =578.465    grad(E)=70.937     E(BOND)=130.877    E(ANGL)=258.048    |
 | E(IMPR)=72.976     E(VDW )=28.297     E(CDIH)=27.887     E(NOE )=60.379     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.08053     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1106.114        E(kin)=519.843       temperature=648.319    |
 | Etotal =586.271    grad(E)=70.939     E(BOND)=130.877    E(ANGL)=258.048    |
 | E(IMPR)=72.976     E(VDW )=36.103     E(CDIH)=27.887     E(NOE )=60.379     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1013.187        E(kin)=449.339       temperature=560.391    |
 | Etotal =563.848    grad(E)=69.947     E(BOND)=162.128    E(ANGL)=227.972    |
 | E(IMPR)=57.951     E(VDW )=29.268     E(CDIH)=36.687     E(NOE )=49.842     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01889     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1020.758        E(kin)=449.339       temperature=560.391    |
 | Etotal =571.420    grad(E)=69.950     E(BOND)=162.128    E(ANGL)=227.972    |
 | E(IMPR)=57.951     E(VDW )=36.840     E(CDIH)=36.687     E(NOE )=49.842     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=910.192         E(kin)=398.364       temperature=496.818    |
 | Etotal =511.828    grad(E)=67.795     E(BOND)=153.203    E(ANGL)=197.735    |
 | E(IMPR)=61.244     E(VDW )=26.324     E(CDIH)=31.064     E(NOE )=42.257     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993635     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=916.140         E(kin)=398.364       temperature=496.818    |
 | Etotal =517.776    grad(E)=67.808     E(BOND)=153.203    E(ANGL)=197.735    |
 | E(IMPR)=61.244     E(VDW )=32.273     E(CDIH)=31.064     E(NOE )=42.257     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=835.491         E(kin)=363.840       temperature=453.761    |
 | Etotal =471.651    grad(E)=67.728     E(BOND)=134.903    E(ANGL)=176.293    |
 | E(IMPR)=56.580     E(VDW )=33.527     E(CDIH)=14.674     E(NOE )=55.675     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00836     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=842.600         E(kin)=363.840       temperature=453.761    |
 | Etotal =478.760    grad(E)=67.752     E(BOND)=134.903    E(ANGL)=176.293    |
 | E(IMPR)=56.580     E(VDW )=40.636     E(CDIH)=14.674     E(NOE )=55.675     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=765.284         E(kin)=325.569       temperature=406.032    |
 | Etotal =439.715    grad(E)=63.468     E(BOND)=108.526    E(ANGL)=187.552    |
 | E(IMPR)=45.818     E(VDW )=26.050     E(CDIH)=18.237     E(NOE )=53.533     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01508     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=769.877         E(kin)=325.569       temperature=406.032    |
 | Etotal =444.307    grad(E)=63.475     E(BOND)=108.526    E(ANGL)=187.552    |
 | E(IMPR)=45.818     E(VDW )=30.642     E(CDIH)=18.237     E(NOE )=53.533     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=671.502         E(kin)=281.507       temperature=351.080    |
 | Etotal =389.995    grad(E)=58.863     E(BOND)=101.360    E(ANGL)=148.544    |
 | E(IMPR)=50.516     E(VDW )=15.395     E(CDIH)=13.718     E(NOE )=60.462     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00308     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=672.182         E(kin)=281.507       temperature=351.080    |
 | Etotal =390.675    grad(E)=58.880     E(BOND)=101.360    E(ANGL)=148.544    |
 | E(IMPR)=50.516     E(VDW )=16.075     E(CDIH)=13.718     E(NOE )=60.462     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=583.170         E(kin)=248.688       temperature=310.150    |
 | Etotal =334.482    grad(E)=51.666     E(BOND)=82.955     E(ANGL)=135.159    |
 | E(IMPR)=34.877     E(VDW )=17.062     E(CDIH)=13.970     E(NOE )=50.459     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03383     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=584.220         E(kin)=248.688       temperature=310.150    |
 | Etotal =335.532    grad(E)=51.667     E(BOND)=82.955     E(ANGL)=135.159    |
 | E(IMPR)=34.877     E(VDW )=18.112     E(CDIH)=13.970     E(NOE )=50.459     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=508.316         E(kin)=203.936       temperature=254.338    |
 | Etotal =304.379    grad(E)=49.277     E(BOND)=70.211     E(ANGL)=118.451    |
 | E(IMPR)=30.757     E(VDW )=17.444     E(CDIH)=16.191     E(NOE )=51.326     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01735     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=509.537         E(kin)=203.936       temperature=254.338    |
 | Etotal =305.600    grad(E)=49.325     E(BOND)=70.211     E(ANGL)=118.451    |
 | E(IMPR)=30.757     E(VDW )=18.665     E(CDIH)=16.191     E(NOE )=51.326     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=430.542         E(kin)=153.736       temperature=191.731    |
 | Etotal =276.806    grad(E)=47.578     E(BOND)=64.587     E(ANGL)=95.852     |
 | E(IMPR)=27.503     E(VDW )=11.556     E(CDIH)=14.812     E(NOE )=62.496     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.958653     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=429.696         E(kin)=153.736       temperature=191.731    |
 | Etotal =275.960    grad(E)=47.559     E(BOND)=64.587     E(ANGL)=95.852     |
 | E(IMPR)=27.503     E(VDW )=10.710     E(CDIH)=14.812     E(NOE )=62.496     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=344.234         E(kin)=129.025       temperature=160.913    |
 | Etotal =215.209    grad(E)=36.861     E(BOND)=46.679     E(ANGL)=73.539     |
 | E(IMPR)=16.128     E(VDW )=5.629      E(CDIH)=10.047     E(NOE )=63.187     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.07275     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=343.065         E(kin)=129.025       temperature=160.913    |
 | Etotal =214.040    grad(E)=36.864     E(BOND)=46.679     E(ANGL)=73.539     |
 | E(IMPR)=16.128     E(VDW )=4.460      E(CDIH)=10.047     E(NOE )=63.187     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=262.567         E(kin)=84.839        temperature=105.807    |
 | Etotal =177.728    grad(E)=32.712     E(BOND)=34.014     E(ANGL)=58.213     |
 | E(IMPR)=14.371     E(VDW )=4.912      E(CDIH)=14.174     E(NOE )=52.043     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05807     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =128.468    grad(E)=2.854      E(BOND)=5.771      E(ANGL)=23.360     |
 | E(IMPR)=3.689      E(VDW )=28.051     E(CDIH)=14.045     E(NOE )=53.552     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.120    grad(E)=1.624      E(BOND)=5.149      E(ANGL)=22.902     |
 | E(IMPR)=3.477      E(VDW )=24.598     E(CDIH)=12.342     E(NOE )=55.652     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.189    grad(E)=1.437      E(BOND)=5.193      E(ANGL)=22.483     |
 | E(IMPR)=3.163      E(VDW )=22.469     E(CDIH)=10.840     E(NOE )=57.040     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.194    grad(E)=1.844      E(BOND)=4.674      E(ANGL)=21.409     |
 | E(IMPR)=3.049      E(VDW )=22.099     E(CDIH)=10.864     E(NOE )=57.099     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.873    grad(E)=1.320      E(BOND)=4.038      E(ANGL)=20.724     |
 | E(IMPR)=2.863      E(VDW )=21.992     E(CDIH)=11.746     E(NOE )=56.510     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.535    grad(E)=0.867      E(BOND)=4.061      E(ANGL)=20.132     |
 | E(IMPR)=2.964      E(VDW )=21.010     E(CDIH)=12.261     E(NOE )=56.106     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.536    grad(E)=1.198      E(BOND)=4.090      E(ANGL)=20.163     |
 | E(IMPR)=2.979      E(VDW )=20.183     E(CDIH)=12.629     E(NOE )=55.493     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.648    grad(E)=0.671      E(BOND)=4.089      E(ANGL)=20.314     |
 | E(IMPR)=3.069      E(VDW )=18.792     E(CDIH)=13.015     E(NOE )=55.368     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.894    grad(E)=0.791      E(BOND)=4.011      E(ANGL)=20.663     |
 | E(IMPR)=3.138      E(VDW )=18.329     E(CDIH)=13.475     E(NOE )=54.276     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.339    grad(E)=0.807      E(BOND)=3.808      E(ANGL)=20.156     |
 | E(IMPR)=3.029      E(VDW )=18.855     E(CDIH)=13.374     E(NOE )=54.118     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.088    grad(E)=0.483      E(BOND)=3.768      E(ANGL)=20.034     |
 | E(IMPR)=2.933      E(VDW )=18.747     E(CDIH)=13.309     E(NOE )=54.297     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.781    grad(E)=0.446      E(BOND)=3.797      E(ANGL)=20.022     |
 | E(IMPR)=3.011      E(VDW )=18.440     E(CDIH)=13.237     E(NOE )=54.273     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.462    grad(E)=0.581      E(BOND)=3.781      E(ANGL)=20.000     |
 | E(IMPR)=2.981      E(VDW )=18.095     E(CDIH)=12.972     E(NOE )=54.634     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.171    grad(E)=0.454      E(BOND)=3.725      E(ANGL)=20.041     |
 | E(IMPR)=2.911      E(VDW )=17.948     E(CDIH)=13.015     E(NOE )=54.529     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.004    grad(E)=0.442      E(BOND)=3.711      E(ANGL)=19.878     |
 | E(IMPR)=2.893      E(VDW )=18.004     E(CDIH)=13.160     E(NOE )=54.359     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.843    grad(E)=0.659      E(BOND)=3.723      E(ANGL)=19.939     |
 | E(IMPR)=2.905      E(VDW )=18.087     E(CDIH)=12.874     E(NOE )=54.315     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.735    grad(E)=0.345      E(BOND)=3.789      E(ANGL)=20.074     |
 | E(IMPR)=2.906      E(VDW )=18.226     E(CDIH)=12.570     E(NOE )=54.169     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.651    grad(E)=0.216      E(BOND)=3.767      E(ANGL)=20.065     |
 | E(IMPR)=2.970      E(VDW )=18.211     E(CDIH)=12.454     E(NOE )=54.183     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.584    grad(E)=0.324      E(BOND)=3.731      E(ANGL)=19.976     |
 | E(IMPR)=2.997      E(VDW )=18.217     E(CDIH)=12.500     E(NOE )=54.163     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.501    grad(E)=0.277      E(BOND)=3.641      E(ANGL)=19.727     |
 | E(IMPR)=2.939      E(VDW )=18.291     E(CDIH)=12.710     E(NOE )=54.193     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.423    grad(E)=0.366      E(BOND)=3.630      E(ANGL)=19.730     |
 | E(IMPR)=2.944      E(VDW )=18.187     E(CDIH)=12.799     E(NOE )=54.134     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.338    grad(E)=0.195      E(BOND)=3.667      E(ANGL)=19.738     |
 | E(IMPR)=2.998      E(VDW )=18.200     E(CDIH)=12.816     E(NOE )=53.920     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.295    grad(E)=0.253      E(BOND)=3.699      E(ANGL)=19.779     |
 | E(IMPR)=3.007      E(VDW )=18.125     E(CDIH)=12.766     E(NOE )=53.919     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.196    grad(E)=0.366      E(BOND)=3.623      E(ANGL)=19.687     |
 | E(IMPR)=2.951      E(VDW )=18.214     E(CDIH)=12.757     E(NOE )=53.964     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.084    grad(E)=0.367      E(BOND)=3.609      E(ANGL)=19.846     |
 | E(IMPR)=2.932      E(VDW )=18.087     E(CDIH)=12.859     E(NOE )=53.752     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.983    grad(E)=0.465      E(BOND)=3.657      E(ANGL)=19.787     |
 | E(IMPR)=2.973      E(VDW )=17.885     E(CDIH)=12.871     E(NOE )=53.810     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.933    grad(E)=0.216      E(BOND)=3.723      E(ANGL)=19.853     |
 | E(IMPR)=2.973      E(VDW )=17.825     E(CDIH)=12.858     E(NOE )=53.700     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.880    grad(E)=0.260      E(BOND)=3.670      E(ANGL)=19.687     |
 | E(IMPR)=2.969      E(VDW )=17.810     E(CDIH)=12.920     E(NOE )=53.825     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0001 -----------------------
 | Etotal =110.834    grad(E)=0.283      E(BOND)=3.614      E(ANGL)=19.625     |
 | E(IMPR)=2.956      E(VDW )=17.847     E(CDIH)=13.077     E(NOE )=53.716     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.777    grad(E)=0.204      E(BOND)=3.587      E(ANGL)=19.639     |
 | E(IMPR)=2.965      E(VDW )=17.800     E(CDIH)=13.242     E(NOE )=53.545     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.717    grad(E)=0.285      E(BOND)=3.617      E(ANGL)=19.720     |
 | E(IMPR)=2.959      E(VDW )=17.728     E(CDIH)=13.193     E(NOE )=53.500     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.652    grad(E)=0.297      E(BOND)=3.689      E(ANGL)=19.843     |
 | E(IMPR)=2.953      E(VDW )=17.700     E(CDIH)=13.020     E(NOE )=53.447     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.596    grad(E)=0.289      E(BOND)=3.738      E(ANGL)=19.873     |
 | E(IMPR)=2.966      E(VDW )=17.538     E(CDIH)=12.919     E(NOE )=53.562     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.527    grad(E)=0.252      E(BOND)=3.679      E(ANGL)=19.730     |
 | E(IMPR)=2.950      E(VDW )=17.613     E(CDIH)=12.971     E(NOE )=53.584     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.444    grad(E)=0.324      E(BOND)=3.650      E(ANGL)=19.542     |
 | E(IMPR)=2.987      E(VDW )=17.636     E(CDIH)=12.938     E(NOE )=53.691     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.351    grad(E)=0.340      E(BOND)=3.710      E(ANGL)=19.509     |
 | E(IMPR)=2.977      E(VDW )=17.361     E(CDIH)=12.917     E(NOE )=53.879     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.252    grad(E)=0.323      E(BOND)=3.634      E(ANGL)=19.494     |
 | E(IMPR)=2.927      E(VDW )=17.295     E(CDIH)=12.825     E(NOE )=54.078     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.168    grad(E)=0.261      E(BOND)=3.634      E(ANGL)=19.571     |
 | E(IMPR)=2.931      E(VDW )=17.201     E(CDIH)=12.911     E(NOE )=53.920     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.101    grad(E)=0.239      E(BOND)=3.624      E(ANGL)=19.673     |
 | E(IMPR)=2.971      E(VDW )=17.159     E(CDIH)=12.975     E(NOE )=53.699     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.054    grad(E)=0.181      E(BOND)=3.654      E(ANGL)=19.668     |
 | E(IMPR)=2.957      E(VDW )=17.043     E(CDIH)=12.950     E(NOE )=53.782     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.035 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.035  E(NOE)=  39.240

 NOEPRI: RMS diff. =   0.080,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.080,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.801433E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -52.909  Energy=    0.016 C=    1.000 Equil=  -70.065 Delta=   -7.156
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
      7    SER  N   
 Dihedral=  162.364  Energy=    0.008 C=    1.000 Equil=  147.356 Delta=   -5.008
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.883  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.879
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   2.976
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.97608     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.366533E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.510
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.510240     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.368
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.368448     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_83.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_83.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    84.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.194480849E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.06800     -0.06460     -0.05992
         ang. mom. [amu A/ps]  : -12301.59354  69714.88779 -22723.60390
         kin. ener. [Kcal/mol] :      0.39819
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1538.433        E(kin)=758.904       temperature=946.464    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1924.702        E(kin)=774.209       temperature=965.550    |
 | Etotal =1150.493   grad(E)=57.487     E(BOND)=212.824    E(ANGL)=396.520    |
 | E(IMPR)=80.113     E(VDW )=12.542     E(CDIH)=147.634    E(NOE )=300.861    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1840.626        E(kin)=817.815       temperature=1019.934   |
 | Etotal =1022.811   grad(E)=53.486     E(BOND)=180.749    E(ANGL)=366.489    |
 | E(IMPR)=80.409     E(VDW )=15.065     E(CDIH)=119.980    E(NOE )=260.120    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1862.548        E(kin)=781.556       temperature=974.713    |
 | Etotal =1080.992   grad(E)=57.266     E(BOND)=237.758    E(ANGL)=408.999    |
 | E(IMPR)=98.620     E(VDW )=18.844     E(CDIH)=112.464    E(NOE )=204.307    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1753.943        E(kin)=824.217       temperature=1027.917   |
 | Etotal =929.727    grad(E)=54.529     E(BOND)=193.386    E(ANGL)=337.756    |
 | E(IMPR)=95.182     E(VDW )=20.785     E(CDIH)=102.651    E(NOE )=179.967    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1788.683        E(kin)=847.443       temperature=1056.884   |
 | Etotal =941.240    grad(E)=52.734     E(BOND)=187.705    E(ANGL)=370.675    |
 | E(IMPR)=72.598     E(VDW )=19.485     E(CDIH)=116.012    E(NOE )=174.764    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1690.806        E(kin)=792.490       temperature=988.349    |
 | Etotal =898.316    grad(E)=51.923     E(BOND)=197.819    E(ANGL)=328.108    |
 | E(IMPR)=88.517     E(VDW )=20.104     E(CDIH)=110.858    E(NOE )=152.909    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1755.071        E(kin)=787.188       temperature=981.737    |
 | Etotal =967.883    grad(E)=56.348     E(BOND)=216.043    E(ANGL)=372.064    |
 | E(IMPR)=84.870     E(VDW )=23.009     E(CDIH)=116.612    E(NOE )=155.286    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1790.812        E(kin)=807.385       temperature=1006.925   |
 | Etotal =983.428    grad(E)=56.671     E(BOND)=208.613    E(ANGL)=427.783    |
 | E(IMPR)=92.141     E(VDW )=22.532     E(CDIH)=94.289     E(NOE )=138.069    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1733.230        E(kin)=825.111       temperature=1029.033   |
 | Etotal =908.119    grad(E)=52.566     E(BOND)=199.018    E(ANGL)=352.726    |
 | E(IMPR)=89.379     E(VDW )=21.607     E(CDIH)=84.258     E(NOE )=161.131    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1660.993        E(kin)=763.433       temperature=952.112    |
 | Etotal =897.560    grad(E)=54.416     E(BOND)=216.354    E(ANGL)=321.682    |
 | E(IMPR)=95.798     E(VDW )=16.693     E(CDIH)=73.219     E(NOE )=173.813    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1662.723        E(kin)=820.877       temperature=1023.752   |
 | Etotal =841.846    grad(E)=52.277     E(BOND)=172.087    E(ANGL)=337.216    |
 | E(IMPR)=66.052     E(VDW )=14.588     E(CDIH)=61.576     E(NOE )=190.327    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1742.986        E(kin)=787.698       temperature=982.374    |
 | Etotal =955.288    grad(E)=54.751     E(BOND)=213.545    E(ANGL)=379.125    |
 | E(IMPR)=110.279    E(VDW )=14.540     E(CDIH)=64.477     E(NOE )=173.323    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1709.207        E(kin)=838.461       temperature=1045.682   |
 | Etotal =870.746    grad(E)=53.641     E(BOND)=177.000    E(ANGL)=334.528    |
 | E(IMPR)=102.533    E(VDW )=19.652     E(CDIH)=101.009    E(NOE )=136.024    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1758.647        E(kin)=815.638       temperature=1017.218   |
 | Etotal =943.009    grad(E)=57.666     E(BOND)=218.611    E(ANGL)=353.812    |
 | E(IMPR)=105.512    E(VDW )=21.751     E(CDIH)=104.294    E(NOE )=139.030    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1679.851        E(kin)=824.620       temperature=1028.421   |
 | Etotal =855.231    grad(E)=55.464     E(BOND)=179.474    E(ANGL)=397.369    |
 | E(IMPR)=71.780     E(VDW )=22.647     E(CDIH)=89.283     E(NOE )=94.678     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1549.142        E(kin)=788.065       temperature=982.831    |
 | Etotal =761.077    grad(E)=53.755     E(BOND)=199.331    E(ANGL)=351.830    |
 | E(IMPR)=68.089     E(VDW )=25.317     E(CDIH)=75.001     E(NOE )=41.509     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1597.260        E(kin)=796.880       temperature=993.824    |
 | Etotal =800.380    grad(E)=53.230     E(BOND)=185.521    E(ANGL)=372.240    |
 | E(IMPR)=84.865     E(VDW )=25.604     E(CDIH)=83.736     E(NOE )=48.414     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1585.118        E(kin)=781.197       temperature=974.265    |
 | Etotal =803.921    grad(E)=55.685     E(BOND)=185.759    E(ANGL)=354.984    |
 | E(IMPR)=125.525    E(VDW )=24.277     E(CDIH)=78.655     E(NOE )=34.722     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1627.821        E(kin)=769.857       temperature=960.124    |
 | Etotal =857.963    grad(E)=54.293     E(BOND)=189.275    E(ANGL)=371.155    |
 | E(IMPR)=116.272    E(VDW )=22.831     E(CDIH)=109.318    E(NOE )=49.113     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1663.703        E(kin)=796.182       temperature=992.954    |
 | Etotal =867.521    grad(E)=53.739     E(BOND)=196.306    E(ANGL)=406.269    |
 | E(IMPR)=77.978     E(VDW )=22.075     E(CDIH)=127.483    E(NOE )=37.411     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1598.503        E(kin)=807.999       temperature=1007.691   |
 | Etotal =790.504    grad(E)=53.245     E(BOND)=210.112    E(ANGL)=346.537    |
 | E(IMPR)=58.500     E(VDW )=20.811     E(CDIH)=103.784    E(NOE )=50.762     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1578.347        E(kin)=846.104       temperature=1055.214   |
 | Etotal =732.244    grad(E)=52.168     E(BOND)=182.407    E(ANGL)=302.325    |
 | E(IMPR)=85.477     E(VDW )=20.206     E(CDIH)=100.318    E(NOE )=41.510     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1564.550        E(kin)=768.174       temperature=958.024    |
 | Etotal =796.376    grad(E)=55.403     E(BOND)=205.805    E(ANGL)=360.234    |
 | E(IMPR)=75.425     E(VDW )=21.222     E(CDIH)=96.721     E(NOE )=36.970     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1588.590        E(kin)=794.516       temperature=990.877    |
 | Etotal =794.074    grad(E)=54.376     E(BOND)=205.132    E(ANGL)=347.415    |
 | E(IMPR)=79.230     E(VDW )=21.060     E(CDIH)=99.127     E(NOE )=42.110     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1585.196        E(kin)=782.246       temperature=975.574    |
 | Etotal =802.950    grad(E)=58.182     E(BOND)=206.508    E(ANGL)=352.858    |
 | E(IMPR)=106.322    E(VDW )=19.511     E(CDIH)=91.497     E(NOE )=26.253     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1528.997        E(kin)=803.811       temperature=1002.468   |
 | Etotal =725.186    grad(E)=55.630     E(BOND)=201.882    E(ANGL)=309.841    |
 | E(IMPR)=85.233     E(VDW )=18.711     E(CDIH)=82.713     E(NOE )=26.805     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1538.015        E(kin)=809.325       temperature=1009.346   |
 | Etotal =728.690    grad(E)=54.511     E(BOND)=197.725    E(ANGL)=337.406    |
 | E(IMPR)=62.892     E(VDW )=17.940     E(CDIH)=79.658     E(NOE )=33.070     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1564.504        E(kin)=787.083       temperature=981.606    |
 | Etotal =777.421    grad(E)=56.012     E(BOND)=208.868    E(ANGL)=355.032    |
 | E(IMPR)=86.216     E(VDW )=17.534     E(CDIH)=77.334     E(NOE )=32.437     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1540.740        E(kin)=815.084       temperature=1016.528   |
 | Etotal =725.656    grad(E)=53.714     E(BOND)=174.560    E(ANGL)=340.384    |
 | E(IMPR)=86.366     E(VDW )=18.954     E(CDIH)=84.905     E(NOE )=20.487     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1551.060        E(kin)=747.781       temperature=932.591    |
 | Etotal =803.279    grad(E)=58.257     E(BOND)=232.141    E(ANGL)=338.422    |
 | E(IMPR)=95.386     E(VDW )=19.548     E(CDIH)=88.644     E(NOE )=29.139     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1607.736        E(kin)=803.154       temperature=1001.649   |
 | Etotal =804.582    grad(E)=58.125     E(BOND)=199.230    E(ANGL)=374.019    |
 | E(IMPR)=90.720     E(VDW )=18.962     E(CDIH)=91.701     E(NOE )=29.951     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1571.076        E(kin)=796.552       temperature=993.415    |
 | Etotal =774.524    grad(E)=55.013     E(BOND)=195.180    E(ANGL)=369.588    |
 | E(IMPR)=88.860     E(VDW )=18.550     E(CDIH)=85.191     E(NOE )=17.154     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1551.399        E(kin)=830.225       temperature=1035.410   |
 | Etotal =721.174    grad(E)=54.247     E(BOND)=191.570    E(ANGL)=330.282    |
 | E(IMPR)=59.551     E(VDW )=17.867     E(CDIH)=92.938     E(NOE )=28.966     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1543.712        E(kin)=819.240       temperature=1021.711   |
 | Etotal =724.472    grad(E)=56.298     E(BOND)=225.465    E(ANGL)=312.568    |
 | E(IMPR)=67.067     E(VDW )=19.938     E(CDIH)=76.085     E(NOE )=23.349     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1550.098        E(kin)=793.436       temperature=989.529    |
 | Etotal =756.663    grad(E)=55.272     E(BOND)=196.432    E(ANGL)=353.300    |
 | E(IMPR)=85.235     E(VDW )=22.875     E(CDIH)=78.844     E(NOE )=19.977     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1591.317        E(kin)=817.859       temperature=1019.988   |
 | Etotal =773.458    grad(E)=53.930     E(BOND)=179.384    E(ANGL)=368.996    |
 | E(IMPR)=99.814     E(VDW )=26.002     E(CDIH)=83.288     E(NOE )=15.974     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1605.570        E(kin)=809.569       temperature=1009.650   |
 | Etotal =796.001    grad(E)=56.276     E(BOND)=208.128    E(ANGL)=349.098    |
 | E(IMPR)=98.014     E(VDW )=32.410     E(CDIH)=84.621     E(NOE )=23.731     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1595.154        E(kin)=783.725       temperature=977.419    |
 | Etotal =811.429    grad(E)=56.987     E(BOND)=214.534    E(ANGL)=353.982    |
 | E(IMPR)=106.001    E(VDW )=40.537     E(CDIH)=74.987     E(NOE )=21.387     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1664.099        E(kin)=770.239       temperature=960.599    |
 | Etotal =893.860    grad(E)=57.864     E(BOND)=228.781    E(ANGL)=392.610    |
 | E(IMPR)=85.647     E(VDW )=45.117     E(CDIH)=83.988     E(NOE )=57.717     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1607.555        E(kin)=848.108       temperature=1057.713   |
 | Etotal =759.447    grad(E)=54.796     E(BOND)=213.107    E(ANGL)=325.958    |
 | E(IMPR)=72.236     E(VDW )=42.739     E(CDIH)=80.856     E(NOE )=24.552     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1571.510        E(kin)=797.440       temperature=994.523    |
 | Etotal =774.070    grad(E)=55.131     E(BOND)=194.340    E(ANGL)=376.063    |
 | E(IMPR)=61.886     E(VDW )=39.799     E(CDIH)=81.107     E(NOE )=20.875     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1608.290        E(kin)=784.292       temperature=978.126    |
 | Etotal =823.998    grad(E)=57.355     E(BOND)=219.175    E(ANGL)=362.000    |
 | E(IMPR)=79.384     E(VDW )=38.680     E(CDIH)=78.916     E(NOE )=45.843     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1641.447        E(kin)=787.639       temperature=982.299    |
 | Etotal =853.808    grad(E)=58.499     E(BOND)=247.498    E(ANGL)=371.344    |
 | E(IMPR)=84.163     E(VDW )=42.543     E(CDIH)=83.796     E(NOE )=24.464     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1591.375        E(kin)=819.051       temperature=1021.476   |
 | Etotal =772.323    grad(E)=56.048     E(BOND)=210.690    E(ANGL)=331.189    |
 | E(IMPR)=96.495     E(VDW )=45.216     E(CDIH)=77.915     E(NOE )=10.818     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1586.050        E(kin)=788.524       temperature=983.403    |
 | Etotal =797.527    grad(E)=55.949     E(BOND)=200.003    E(ANGL)=369.599    |
 | E(IMPR)=67.034     E(VDW )=48.299     E(CDIH)=95.101     E(NOE )=17.491     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1578.403        E(kin)=796.080       temperature=992.827    |
 | Etotal =782.324    grad(E)=57.490     E(BOND)=225.594    E(ANGL)=346.901    |
 | E(IMPR)=67.205     E(VDW )=47.237     E(CDIH)=62.798     E(NOE )=32.589     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1610.219        E(kin)=820.013       temperature=1022.675   |
 | Etotal =790.206    grad(E)=55.294     E(BOND)=210.232    E(ANGL)=347.319    |
 | E(IMPR)=95.563     E(VDW )=44.416     E(CDIH)=50.885     E(NOE )=41.791     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1614.651        E(kin)=854.635       temperature=1065.854   |
 | Etotal =760.016    grad(E)=55.624     E(BOND)=211.093    E(ANGL)=311.317    |
 | E(IMPR)=75.561     E(VDW )=44.247     E(CDIH)=73.327     E(NOE )=44.472     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1608.003        E(kin)=778.441       temperature=970.829    |
 | Etotal =829.561    grad(E)=58.021     E(BOND)=244.130    E(ANGL)=358.619    |
 | E(IMPR)=75.858     E(VDW )=47.529     E(CDIH)=67.548     E(NOE )=35.877     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1606.054        E(kin)=782.141       temperature=975.443    |
 | Etotal =823.913    grad(E)=59.348     E(BOND)=224.332    E(ANGL)=370.521    |
 | E(IMPR)=84.453     E(VDW )=49.971     E(CDIH)=68.412     E(NOE )=26.224     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1613.844        E(kin)=831.180       temperature=1036.602   |
 | Etotal =782.664    grad(E)=55.332     E(BOND)=222.075    E(ANGL)=326.565    |
 | E(IMPR)=82.584     E(VDW )=51.672     E(CDIH)=74.489     E(NOE )=25.279     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1581.294        E(kin)=755.919       temperature=942.740    |
 | Etotal =825.375    grad(E)=56.910     E(BOND)=220.067    E(ANGL)=369.376    |
 | E(IMPR)=97.010     E(VDW )=50.501     E(CDIH)=69.243     E(NOE )=19.178     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1619.915        E(kin)=859.655       temperature=1072.114   |
 | Etotal =760.260    grad(E)=56.282     E(BOND)=191.291    E(ANGL)=339.943    |
 | E(IMPR)=101.874    E(VDW )=49.158     E(CDIH)=60.784     E(NOE )=17.210     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1596.832        E(kin)=808.718       temperature=1008.589   |
 | Etotal =788.114    grad(E)=57.184     E(BOND)=209.737    E(ANGL)=349.193    |
 | E(IMPR)=87.655     E(VDW )=50.020     E(CDIH)=65.728     E(NOE )=25.781     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1639.788        E(kin)=814.435       temperature=1015.719   |
 | Etotal =825.353    grad(E)=58.248     E(BOND)=208.731    E(ANGL)=379.733    |
 | E(IMPR)=84.209     E(VDW )=52.370     E(CDIH)=74.342     E(NOE )=25.968     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1616.188        E(kin)=813.122       temperature=1014.081   |
 | Etotal =803.066    grad(E)=57.602     E(BOND)=236.094    E(ANGL)=349.438    |
 | E(IMPR)=82.870     E(VDW )=51.332     E(CDIH)=66.248     E(NOE )=17.084     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1600.978        E(kin)=836.652       temperature=1043.426   |
 | Etotal =764.327    grad(E)=56.526     E(BOND)=198.174    E(ANGL)=351.353    |
 | E(IMPR)=72.747     E(VDW )=53.894     E(CDIH)=69.047     E(NOE )=19.111     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1622.238        E(kin)=839.615       temperature=1047.122   |
 | Etotal =782.623    grad(E)=55.602     E(BOND)=198.841    E(ANGL)=368.770    |
 | E(IMPR)=81.782     E(VDW )=50.466     E(CDIH)=60.117     E(NOE )=22.645     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1628.337        E(kin)=821.243       temperature=1024.208   |
 | Etotal =807.094    grad(E)=57.820     E(BOND)=211.386    E(ANGL)=342.347    |
 | E(IMPR)=106.233    E(VDW )=47.012     E(CDIH)=66.897     E(NOE )=33.220     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1608.905        E(kin)=816.281       temperature=1018.021   |
 | Etotal =792.624    grad(E)=60.095     E(BOND)=219.451    E(ANGL)=346.661    |
 | E(IMPR)=90.896     E(VDW )=44.431     E(CDIH)=53.746     E(NOE )=37.438     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1595.378        E(kin)=791.745       temperature=987.420    |
 | Etotal =803.633    grad(E)=58.107     E(BOND)=234.120    E(ANGL)=328.846    |
 | E(IMPR)=98.064     E(VDW )=41.893     E(CDIH)=61.095     E(NOE )=39.616     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1610.548        E(kin)=797.986       temperature=995.204    |
 | Etotal =812.562    grad(E)=60.223     E(BOND)=225.532    E(ANGL)=372.350    |
 | E(IMPR)=83.649     E(VDW )=40.311     E(CDIH)=68.454     E(NOE )=22.265     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1595.972        E(kin)=784.882       temperature=978.862    |
 | Etotal =811.090    grad(E)=58.380     E(BOND)=217.826    E(ANGL)=371.599    |
 | E(IMPR)=94.246     E(VDW )=39.396     E(CDIH)=67.602     E(NOE )=20.419     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1628.147        E(kin)=776.096       temperature=967.904    |
 | Etotal =852.051    grad(E)=61.053     E(BOND)=258.555    E(ANGL)=374.992    |
 | E(IMPR)=87.551     E(VDW )=39.296     E(CDIH)=57.803     E(NOE )=33.855     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1636.756        E(kin)=825.651       temperature=1029.706   |
 | Etotal =811.105    grad(E)=58.755     E(BOND)=232.230    E(ANGL)=355.911    |
 | E(IMPR)=89.766     E(VDW )=37.101     E(CDIH)=55.139     E(NOE )=40.959     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1613.457        E(kin)=792.540       temperature=988.412    |
 | Etotal =820.917    grad(E)=58.340     E(BOND)=234.130    E(ANGL)=367.514    |
 | E(IMPR)=91.130     E(VDW )=37.789     E(CDIH)=56.558     E(NOE )=33.795     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1595.042        E(kin)=781.438       temperature=974.566    |
 | Etotal =813.604    grad(E)=59.154     E(BOND)=230.263    E(ANGL)=339.548    |
 | E(IMPR)=102.361    E(VDW )=36.819     E(CDIH)=73.936     E(NOE )=30.678     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1623.906        E(kin)=806.124       temperature=1005.354   |
 | Etotal =817.782    grad(E)=59.531     E(BOND)=225.238    E(ANGL)=363.660    |
 | E(IMPR)=90.528     E(VDW )=38.174     E(CDIH)=80.336     E(NOE )=19.847     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1599.463        E(kin)=793.967       temperature=990.192    |
 | Etotal =805.496    grad(E)=59.351     E(BOND)=250.700    E(ANGL)=329.217    |
 | E(IMPR)=76.735     E(VDW )=40.495     E(CDIH)=82.699     E(NOE )=25.651     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1579.293        E(kin)=781.233       temperature=974.310    |
 | Etotal =798.060    grad(E)=58.475     E(BOND)=208.262    E(ANGL)=375.680    |
 | E(IMPR)=73.930     E(VDW )=41.821     E(CDIH)=88.795     E(NOE )=9.572      |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1596.516        E(kin)=797.549       temperature=994.658    |
 | Etotal =798.967    grad(E)=60.051     E(BOND)=225.440    E(ANGL)=347.218    |
 | E(IMPR)=87.203     E(VDW )=39.141     E(CDIH)=72.665     E(NOE )=27.301     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1580.557        E(kin)=823.203       temperature=1026.653   |
 | Etotal =757.354    grad(E)=58.248     E(BOND)=204.447    E(ANGL)=343.706    |
 | E(IMPR)=78.969     E(VDW )=36.632     E(CDIH)=80.907     E(NOE )=12.693     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1582.720        E(kin)=812.892       temperature=1013.794   |
 | Etotal =769.829    grad(E)=57.680     E(BOND)=224.617    E(ANGL)=322.278    |
 | E(IMPR)=100.921    E(VDW )=32.544     E(CDIH)=73.933     E(NOE )=15.535     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1582.367        E(kin)=787.172       temperature=981.718    |
 | Etotal =795.194    grad(E)=56.553     E(BOND)=251.272    E(ANGL)=325.360    |
 | E(IMPR)=93.167     E(VDW )=33.062     E(CDIH)=73.150     E(NOE )=19.183     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1567.683        E(kin)=731.798       temperature=912.658    |
 | Etotal =835.885    grad(E)=60.629     E(BOND)=220.156    E(ANGL)=393.733    |
 | E(IMPR)=93.243     E(VDW )=33.793     E(CDIH)=68.559     E(NOE )=26.401     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1583.349        E(kin)=805.782       temperature=1004.927   |
 | Etotal =777.567    grad(E)=58.711     E(BOND)=205.516    E(ANGL)=377.979    |
 | E(IMPR)=70.042     E(VDW )=33.420     E(CDIH)=68.212     E(NOE )=22.397     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1606.460        E(kin)=830.508       temperature=1035.763   |
 | Etotal =775.953    grad(E)=57.394     E(BOND)=195.109    E(ANGL)=364.882    |
 | E(IMPR)=98.368     E(VDW )=30.138     E(CDIH)=62.253     E(NOE )=25.203     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1592.629        E(kin)=785.607       temperature=979.765    |
 | Etotal =807.022    grad(E)=59.112     E(BOND)=221.485    E(ANGL)=363.888    |
 | E(IMPR)=109.779    E(VDW )=27.226     E(CDIH)=63.868     E(NOE )=20.776     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1617.690        E(kin)=786.217       temperature=980.526    |
 | Etotal =831.473    grad(E)=60.599     E(BOND)=202.732    E(ANGL)=404.690    |
 | E(IMPR)=94.080     E(VDW )=25.222     E(CDIH)=63.413     E(NOE )=41.337     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1604.776        E(kin)=793.688       temperature=989.844    |
 | Etotal =811.088    grad(E)=59.343     E(BOND)=230.766    E(ANGL)=361.628    |
 | E(IMPR)=106.479    E(VDW )=25.198     E(CDIH)=54.184     E(NOE )=32.833     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1611.632        E(kin)=810.586       temperature=1010.919   |
 | Etotal =801.046    grad(E)=59.682     E(BOND)=233.648    E(ANGL)=350.330    |
 | E(IMPR)=87.840     E(VDW )=28.258     E(CDIH)=55.353     E(NOE )=45.617     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1611.562        E(kin)=803.633       temperature=1002.247   |
 | Etotal =807.929    grad(E)=60.612     E(BOND)=237.952    E(ANGL)=356.728    |
 | E(IMPR)=88.060     E(VDW )=30.439     E(CDIH)=66.085     E(NOE )=28.667     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1608.637        E(kin)=808.325       temperature=1008.098   |
 | Etotal =800.312    grad(E)=60.700     E(BOND)=225.805    E(ANGL)=383.103    |
 | E(IMPR)=76.160     E(VDW )=30.757     E(CDIH)=66.855     E(NOE )=17.632     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1610.672        E(kin)=807.923       temperature=1007.597   |
 | Etotal =802.749    grad(E)=60.433     E(BOND)=235.015    E(ANGL)=358.503    |
 | E(IMPR)=84.908     E(VDW )=31.549     E(CDIH)=68.920     E(NOE )=23.852     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1594.909        E(kin)=748.520       temperature=933.513    |
 | Etotal =846.388    grad(E)=61.236     E(BOND)=235.609    E(ANGL)=388.808    |
 | E(IMPR)=85.242     E(VDW )=31.367     E(CDIH)=80.327     E(NOE )=25.036     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1581.121        E(kin)=780.436       temperature=973.317    |
 | Etotal =800.685    grad(E)=59.816     E(BOND)=232.067    E(ANGL)=341.732    |
 | E(IMPR)=79.685     E(VDW )=32.262     E(CDIH)=87.555     E(NOE )=27.386     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1621.856        E(kin)=780.998       temperature=974.018    |
 | Etotal =840.858    grad(E)=62.434     E(BOND)=250.344    E(ANGL)=364.697    |
 | E(IMPR)=89.760     E(VDW )=30.443     E(CDIH)=80.630     E(NOE )=24.984     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1621.491        E(kin)=805.949       temperature=1005.135   |
 | Etotal =815.542    grad(E)=62.542     E(BOND)=270.752    E(ANGL)=291.342    |
 | E(IMPR)=108.745    E(VDW )=29.377     E(CDIH)=83.845     E(NOE )=31.481     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1617.330        E(kin)=796.957       temperature=993.921    |
 | Etotal =820.373    grad(E)=63.291     E(BOND)=243.589    E(ANGL)=353.507    |
 | E(IMPR)=100.021    E(VDW )=27.729     E(CDIH)=59.165     E(NOE )=36.361     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1667.089        E(kin)=790.505       temperature=985.875    |
 | Etotal =876.584    grad(E)=64.092     E(BOND)=259.550    E(ANGL)=376.217    |
 | E(IMPR)=82.115     E(VDW )=26.267     E(CDIH)=67.065     E(NOE )=65.370     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1638.086        E(kin)=837.786       temperature=1044.841   |
 | Etotal =800.300    grad(E)=62.606     E(BOND)=230.555    E(ANGL)=376.583    |
 | E(IMPR)=64.416     E(VDW )=24.015     E(CDIH)=76.994     E(NOE )=27.737     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1606.748        E(kin)=811.621       temperature=1012.209   |
 | Etotal =795.127    grad(E)=61.680     E(BOND)=218.468    E(ANGL)=359.265    |
 | E(IMPR)=76.253     E(VDW )=23.362     E(CDIH)=87.983     E(NOE )=29.797     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1614.052        E(kin)=791.574       temperature=987.208    |
 | Etotal =822.478    grad(E)=66.148     E(BOND)=276.780    E(ANGL)=357.060    |
 | E(IMPR)=74.071     E(VDW )=24.519     E(CDIH)=64.899     E(NOE )=25.148     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1614.014        E(kin)=809.151       temperature=1009.129   |
 | Etotal =804.863    grad(E)=63.115     E(BOND)=211.754    E(ANGL)=368.747    |
 | E(IMPR)=89.753     E(VDW )=24.645     E(CDIH)=77.294     E(NOE )=32.669     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1674.377        E(kin)=807.808       temperature=1007.453   |
 | Etotal =866.569    grad(E)=63.939     E(BOND)=266.072    E(ANGL)=400.310    |
 | E(IMPR)=72.542     E(VDW )=23.519     E(CDIH)=82.553     E(NOE )=21.574     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1661.982        E(kin)=822.733       temperature=1026.067   |
 | Etotal =839.249    grad(E)=63.418     E(BOND)=254.995    E(ANGL)=378.272    |
 | E(IMPR)=62.283     E(VDW )=22.130     E(CDIH)=76.173     E(NOE )=45.396     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1662.423        E(kin)=796.113       temperature=992.868    |
 | Etotal =866.310    grad(E)=64.166     E(BOND)=247.999    E(ANGL)=411.853    |
 | E(IMPR)=73.567     E(VDW )=22.379     E(CDIH)=85.512     E(NOE )=24.999     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1648.662        E(kin)=807.329       temperature=1006.856   |
 | Etotal =841.333    grad(E)=63.898     E(BOND)=197.695    E(ANGL)=446.476    |
 | E(IMPR)=56.265     E(VDW )=18.900     E(CDIH)=90.954     E(NOE )=31.042     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1654.757        E(kin)=767.366       temperature=957.017    |
 | Etotal =887.391    grad(E)=63.975     E(BOND)=246.041    E(ANGL)=415.069    |
 | E(IMPR)=82.738     E(VDW )=17.782     E(CDIH)=80.173     E(NOE )=45.587     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1641.580        E(kin)=769.021       temperature=959.081    |
 | Etotal =872.559    grad(E)=66.974     E(BOND)=259.848    E(ANGL)=390.511    |
 | E(IMPR)=103.403    E(VDW )=18.352     E(CDIH)=84.070     E(NOE )=16.374     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1629.785        E(kin)=792.843       temperature=988.789    |
 | Etotal =836.942    grad(E)=64.552     E(BOND)=258.932    E(ANGL)=369.974    |
 | E(IMPR)=80.972     E(VDW )=21.197     E(CDIH)=84.460     E(NOE )=21.407     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1673.485        E(kin)=815.280       temperature=1016.772   |
 | Etotal =858.205    grad(E)=63.501     E(BOND)=222.995    E(ANGL)=398.914    |
 | E(IMPR)=114.271    E(VDW )=21.722     E(CDIH)=81.320     E(NOE )=18.984     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1646.623        E(kin)=806.296       temperature=1005.568   |
 | Etotal =840.327    grad(E)=62.920     E(BOND)=256.072    E(ANGL)=359.093    |
 | E(IMPR)=86.561     E(VDW )=24.382     E(CDIH)=91.125     E(NOE )=23.094     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1640.540        E(kin)=786.673       temperature=981.095    |
 | Etotal =853.867    grad(E)=62.227     E(BOND)=262.066    E(ANGL)=366.556    |
 | E(IMPR)=84.901     E(VDW )=27.258     E(CDIH)=90.831     E(NOE )=22.255     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1687.623        E(kin)=847.174       temperature=1056.549   |
 | Etotal =840.448    grad(E)=65.639     E(BOND)=240.541    E(ANGL)=404.566    |
 | E(IMPR)=65.335     E(VDW )=29.887     E(CDIH)=83.209     E(NOE )=16.910     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1643.467        E(kin)=754.494       temperature=940.963    |
 | Etotal =888.973    grad(E)=64.475     E(BOND)=249.618    E(ANGL)=409.123    |
 | E(IMPR)=81.569     E(VDW )=30.689     E(CDIH)=86.902     E(NOE )=31.072     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1650.466        E(kin)=819.358       temperature=1021.858   |
 | Etotal =831.108    grad(E)=62.540     E(BOND)=231.368    E(ANGL)=362.396    |
 | E(IMPR)=90.446     E(VDW )=32.427     E(CDIH)=84.601     E(NOE )=29.869     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1635.604        E(kin)=800.202       temperature=997.967    |
 | Etotal =835.402    grad(E)=63.764     E(BOND)=259.879    E(ANGL)=383.530    |
 | E(IMPR)=71.430     E(VDW )=31.869     E(CDIH)=78.157     E(NOE )=10.537     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1661.640        E(kin)=796.994       temperature=993.967    |
 | Etotal =864.646    grad(E)=65.156     E(BOND)=268.273    E(ANGL)=382.502    |
 | E(IMPR)=83.733     E(VDW )=33.224     E(CDIH)=77.443     E(NOE )=19.471     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1675.515        E(kin)=787.194       temperature=981.745    |
 | Etotal =888.321    grad(E)=64.572     E(BOND)=258.663    E(ANGL)=384.983    |
 | E(IMPR)=97.232     E(VDW )=32.576     E(CDIH)=84.554     E(NOE )=30.312     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1684.526        E(kin)=804.628       temperature=1003.487   |
 | Etotal =879.898    grad(E)=64.681     E(BOND)=244.815    E(ANGL)=396.575    |
 | E(IMPR)=84.592     E(VDW )=32.075     E(CDIH)=87.446     E(NOE )=34.395     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1691.607        E(kin)=803.657       temperature=1002.277   |
 | Etotal =887.950    grad(E)=63.262     E(BOND)=270.679    E(ANGL)=392.860    |
 | E(IMPR)=77.525     E(VDW )=31.979     E(CDIH)=86.968     E(NOE )=27.939     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1650.595        E(kin)=822.439       temperature=1025.700   |
 | Etotal =828.157    grad(E)=62.815     E(BOND)=267.478    E(ANGL)=346.276    |
 | E(IMPR)=72.748     E(VDW )=34.135     E(CDIH)=78.751     E(NOE )=28.770     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1655.282        E(kin)=783.544       temperature=977.193    |
 | Etotal =871.738    grad(E)=65.399     E(BOND)=259.483    E(ANGL)=376.119    |
 | E(IMPR)=103.481    E(VDW )=32.889     E(CDIH)=82.969     E(NOE )=16.797     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1654.895        E(kin)=787.451       temperature=982.066    |
 | Etotal =867.444    grad(E)=65.396     E(BOND)=255.693    E(ANGL)=379.190    |
 | E(IMPR)=107.809    E(VDW )=29.924     E(CDIH)=68.898     E(NOE )=25.930     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1672.830        E(kin)=793.066       temperature=989.068    |
 | Etotal =879.765    grad(E)=67.273     E(BOND)=251.245    E(ANGL)=409.126    |
 | E(IMPR)=88.745     E(VDW )=27.301     E(CDIH)=76.377     E(NOE )=26.970     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1672.066        E(kin)=794.017       temperature=990.254    |
 | Etotal =878.049    grad(E)=71.075     E(BOND)=308.126    E(ANGL)=347.173    |
 | E(IMPR)=91.281     E(VDW )=27.572     E(CDIH)=81.524     E(NOE )=22.373     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1650.934        E(kin)=776.791       temperature=968.771    |
 | Etotal =874.143    grad(E)=67.486     E(BOND)=304.087    E(ANGL)=358.562    |
 | E(IMPR)=83.435     E(VDW )=25.991     E(CDIH)=66.810     E(NOE )=35.258     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1661.808        E(kin)=733.661       temperature=914.981    |
 | Etotal =928.147    grad(E)=67.959     E(BOND)=273.548    E(ANGL)=428.357    |
 | E(IMPR)=87.849     E(VDW )=24.845     E(CDIH)=88.008     E(NOE )=25.541     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1662.630        E(kin)=794.486       temperature=990.839    |
 | Etotal =868.144    grad(E)=65.623     E(BOND)=246.813    E(ANGL)=373.760    |
 | E(IMPR)=96.943     E(VDW )=24.404     E(CDIH)=86.938     E(NOE )=39.287     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1654.919        E(kin)=839.885       temperature=1047.458   |
 | Etotal =815.034    grad(E)=66.846     E(BOND)=268.479    E(ANGL)=344.941    |
 | E(IMPR)=74.469     E(VDW )=26.755     E(CDIH)=82.725     E(NOE )=17.665     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1638.782        E(kin)=766.084       temperature=955.417    |
 | Etotal =872.699    grad(E)=68.572     E(BOND)=297.700    E(ANGL)=366.900    |
 | E(IMPR)=83.751     E(VDW )=27.125     E(CDIH)=72.491     E(NOE )=24.731     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1651.856        E(kin)=816.282       temperature=1018.022   |
 | Etotal =835.574    grad(E)=67.113     E(BOND)=263.035    E(ANGL)=372.969    |
 | E(IMPR)=82.147     E(VDW )=29.097     E(CDIH)=67.481     E(NOE )=20.845     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1630.268        E(kin)=796.608       temperature=993.486    |
 | Etotal =833.660    grad(E)=68.222     E(BOND)=273.136    E(ANGL)=368.848    |
 | E(IMPR)=84.272     E(VDW )=30.590     E(CDIH)=55.393     E(NOE )=21.421     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1640.755        E(kin)=786.434       temperature=980.797    |
 | Etotal =854.321    grad(E)=66.200     E(BOND)=268.268    E(ANGL)=361.665    |
 | E(IMPR)=82.482     E(VDW )=31.547     E(CDIH)=76.498     E(NOE )=33.860     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1660.761        E(kin)=824.075       temperature=1027.741   |
 | Etotal =836.686    grad(E)=65.260     E(BOND)=269.856    E(ANGL)=366.090    |
 | E(IMPR)=68.439     E(VDW )=29.415     E(CDIH)=81.416     E(NOE )=21.471     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1630.823        E(kin)=802.364       temperature=1000.664   |
 | Etotal =828.459    grad(E)=64.474     E(BOND)=272.962    E(ANGL)=363.528    |
 | E(IMPR)=70.052     E(VDW )=26.663     E(CDIH)=79.577     E(NOE )=15.677     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1655.879        E(kin)=798.807       temperature=996.228    |
 | Etotal =857.072    grad(E)=66.009     E(BOND)=258.331    E(ANGL)=383.524    |
 | E(IMPR)=80.065     E(VDW )=22.659     E(CDIH)=90.537     E(NOE )=21.955     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1658.649        E(kin)=810.416       temperature=1010.706   |
 | Etotal =848.233    grad(E)=65.318     E(BOND)=280.389    E(ANGL)=356.999    |
 | E(IMPR)=91.035     E(VDW )=22.430     E(CDIH)=82.321     E(NOE )=15.060     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1637.058        E(kin)=840.983       temperature=1048.827   |
 | Etotal =796.075    grad(E)=61.359     E(BOND)=248.325    E(ANGL)=340.428    |
 | E(IMPR)=77.359     E(VDW )=23.907     E(CDIH)=85.635     E(NOE )=20.421     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1640.711        E(kin)=848.632       temperature=1058.367   |
 | Etotal =792.079    grad(E)=63.671     E(BOND)=241.999    E(ANGL)=343.300    |
 | E(IMPR)=68.257     E(VDW )=23.692     E(CDIH)=91.210     E(NOE )=23.621     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1643.681        E(kin)=829.999       temperature=1035.129   |
 | Etotal =813.682    grad(E)=62.905     E(BOND)=230.968    E(ANGL)=368.304    |
 | E(IMPR)=76.891     E(VDW )=26.758     E(CDIH)=87.870     E(NOE )=22.893     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1665.830        E(kin)=805.220       temperature=1004.226   |
 | Etotal =860.610    grad(E)=64.217     E(BOND)=246.292    E(ANGL)=399.730    |
 | E(IMPR)=77.560     E(VDW )=27.760     E(CDIH)=96.549     E(NOE )=12.719     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1666.211        E(kin)=774.334       temperature=965.707    |
 | Etotal =891.876    grad(E)=66.222     E(BOND)=246.199    E(ANGL)=404.068    |
 | E(IMPR)=104.532    E(VDW )=31.300     E(CDIH)=84.188     E(NOE )=21.589     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1670.894        E(kin)=756.505       temperature=943.472    |
 | Etotal =914.388    grad(E)=66.460     E(BOND)=273.134    E(ANGL)=421.654    |
 | E(IMPR)=90.140     E(VDW )=32.447     E(CDIH)=79.034     E(NOE )=17.978     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1681.117        E(kin)=797.350       temperature=994.411    |
 | Etotal =883.767    grad(E)=67.505     E(BOND)=291.044    E(ANGL)=363.874    |
 | E(IMPR)=97.827     E(VDW )=32.466     E(CDIH)=75.512     E(NOE )=23.045     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1673.887        E(kin)=806.599       temperature=1005.946   |
 | Etotal =867.287    grad(E)=67.051     E(BOND)=271.240    E(ANGL)=361.998    |
 | E(IMPR)=98.343     E(VDW )=32.634     E(CDIH)=78.986     E(NOE )=24.086     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1670.289        E(kin)=798.391       temperature=995.708    |
 | Etotal =871.898    grad(E)=64.562     E(BOND)=274.901    E(ANGL)=351.141    |
 | E(IMPR)=95.114     E(VDW )=32.188     E(CDIH)=97.603     E(NOE )=20.951     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1655.298        E(kin)=784.102       temperature=977.889    |
 | Etotal =871.195    grad(E)=68.306     E(BOND)=297.468    E(ANGL)=352.317    |
 | E(IMPR)=85.565     E(VDW )=31.631     E(CDIH)=89.544     E(NOE )=14.671     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1660.473        E(kin)=812.337       temperature=1013.101   |
 | Etotal =848.136    grad(E)=62.883     E(BOND)=228.724    E(ANGL)=393.402    |
 | E(IMPR)=89.612     E(VDW )=32.866     E(CDIH)=86.122     E(NOE )=17.411     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1646.338        E(kin)=822.219       temperature=1025.426   |
 | Etotal =824.119    grad(E)=63.196     E(BOND)=257.261    E(ANGL)=346.315    |
 | E(IMPR)=82.319     E(VDW )=34.117     E(CDIH)=89.906     E(NOE )=14.202     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1661.926        E(kin)=771.302       temperature=961.925    |
 | Etotal =890.624    grad(E)=64.722     E(BOND)=243.354    E(ANGL)=394.740    |
 | E(IMPR)=101.406    E(VDW )=33.051     E(CDIH)=96.942     E(NOE )=21.131     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1654.796        E(kin)=813.214       temperature=1014.196   |
 | Etotal =841.582    grad(E)=64.933     E(BOND)=261.252    E(ANGL)=354.087    |
 | E(IMPR)=89.530     E(VDW )=29.478     E(CDIH)=91.264     E(NOE )=15.970     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1637.320        E(kin)=806.902       temperature=1006.323   |
 | Etotal =830.418    grad(E)=64.322     E(BOND)=258.207    E(ANGL)=352.367    |
 | E(IMPR)=73.506     E(VDW )=26.255     E(CDIH)=92.885     E(NOE )=27.198     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1653.976        E(kin)=779.344       temperature=971.955    |
 | Etotal =874.631    grad(E)=63.792     E(BOND)=239.054    E(ANGL)=391.587    |
 | E(IMPR)=105.669    E(VDW )=27.426     E(CDIH)=89.632     E(NOE )=21.264     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1656.709        E(kin)=833.068       temperature=1038.956   |
 | Etotal =823.642    grad(E)=67.384     E(BOND)=272.755    E(ANGL)=362.290    |
 | E(IMPR)=63.916     E(VDW )=26.485     E(CDIH)=79.821     E(NOE )=18.375     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1655.520        E(kin)=812.297       temperature=1013.052   |
 | Etotal =843.223    grad(E)=64.172     E(BOND)=263.214    E(ANGL)=391.273    |
 | E(IMPR)=70.210     E(VDW )=28.707     E(CDIH)=76.203     E(NOE )=13.615     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1666.821        E(kin)=810.894       temperature=1011.302   |
 | Etotal =855.927    grad(E)=65.310     E(BOND)=246.563    E(ANGL)=398.583    |
 | E(IMPR)=78.277     E(VDW )=29.780     E(CDIH)=91.748     E(NOE )=10.976     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1679.059        E(kin)=800.229       temperature=998.001    |
 | Etotal =878.830    grad(E)=68.031     E(BOND)=276.895    E(ANGL)=388.854    |
 | E(IMPR)=75.430     E(VDW )=32.811     E(CDIH)=81.725     E(NOE )=23.115     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1683.178        E(kin)=842.258       temperature=1050.417   |
 | Etotal =840.920    grad(E)=64.401     E(BOND)=283.547    E(ANGL)=347.118    |
 | E(IMPR)=75.605     E(VDW )=35.373     E(CDIH)=75.284     E(NOE )=23.992     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1669.214        E(kin)=811.762       temperature=1012.384   |
 | Etotal =857.452    grad(E)=62.451     E(BOND)=258.997    E(ANGL)=381.750    |
 | E(IMPR)=97.991     E(VDW )=37.438     E(CDIH)=64.751     E(NOE )=16.525     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1679.505        E(kin)=813.742       temperature=1014.855   |
 | Etotal =865.762    grad(E)=63.810     E(BOND)=262.074    E(ANGL)=395.960    |
 | E(IMPR)=85.320     E(VDW )=38.498     E(CDIH)=61.881     E(NOE )=22.029     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1677.003        E(kin)=813.848       temperature=1014.986   |
 | Etotal =863.155    grad(E)=64.412     E(BOND)=240.708    E(ANGL)=407.753    |
 | E(IMPR)=93.844     E(VDW )=38.020     E(CDIH)=64.633     E(NOE )=18.197     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1666.626        E(kin)=813.304       temperature=1014.308   |
 | Etotal =853.322    grad(E)=69.609     E(BOND)=273.941    E(ANGL)=359.360    |
 | E(IMPR)=86.039     E(VDW )=36.247     E(CDIH)=78.208     E(NOE )=19.526     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1653.934        E(kin)=829.051       temperature=1033.947   |
 | Etotal =824.883    grad(E)=62.505     E(BOND)=281.292    E(ANGL)=331.903    |
 | E(IMPR)=75.333     E(VDW )=34.256     E(CDIH)=80.025     E(NOE )=22.072     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1661.388        E(kin)=794.783       temperature=991.209    |
 | Etotal =866.606    grad(E)=64.014     E(BOND)=241.621    E(ANGL)=414.598    |
 | E(IMPR)=70.546     E(VDW )=34.268     E(CDIH)=78.462     E(NOE )=27.111     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1668.688        E(kin)=828.644       temperature=1033.439   |
 | Etotal =840.044    grad(E)=62.963     E(BOND)=232.829    E(ANGL)=379.018    |
 | E(IMPR)=88.932     E(VDW )=33.567     E(CDIH)=83.253     E(NOE )=22.444     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1641.467        E(kin)=835.745       temperature=1042.295   |
 | Etotal =805.721    grad(E)=62.954     E(BOND)=254.486    E(ANGL)=341.144    |
 | E(IMPR)=63.296     E(VDW )=34.864     E(CDIH)=80.108     E(NOE )=31.823     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1651.261        E(kin)=758.079       temperature=945.434    |
 | Etotal =893.182    grad(E)=65.929     E(BOND)=273.941    E(ANGL)=385.039    |
 | E(IMPR)=84.089     E(VDW )=35.948     E(CDIH)=80.489     E(NOE )=33.675     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1665.685        E(kin)=820.984       temperature=1023.886   |
 | Etotal =844.701    grad(E)=64.242     E(BOND)=249.439    E(ANGL)=369.028    |
 | E(IMPR)=102.350    E(VDW )=36.343     E(CDIH)=73.510     E(NOE )=14.032     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1641.011        E(kin)=782.123       temperature=975.421    |
 | Etotal =858.888    grad(E)=64.954     E(BOND)=252.539    E(ANGL)=384.794    |
 | E(IMPR)=82.136     E(VDW )=35.342     E(CDIH)=73.067     E(NOE )=31.010     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1673.176        E(kin)=833.667       temperature=1039.703   |
 | Etotal =839.509    grad(E)=61.382     E(BOND)=265.964    E(ANGL)=353.311    |
 | E(IMPR)=80.657     E(VDW )=35.549     E(CDIH)=72.351     E(NOE )=31.677     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1664.399        E(kin)=830.065       temperature=1035.211   |
 | Etotal =834.335    grad(E)=65.251     E(BOND)=248.895    E(ANGL)=359.726    |
 | E(IMPR)=83.154     E(VDW )=35.615     E(CDIH)=70.771     E(NOE )=36.172     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1629.126        E(kin)=816.949       temperature=1018.854   |
 | Etotal =812.176    grad(E)=66.383     E(BOND)=268.817    E(ANGL)=309.935    |
 | E(IMPR)=91.283     E(VDW )=32.404     E(CDIH)=68.103     E(NOE )=41.634     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1652.674        E(kin)=771.587       temperature=962.280    |
 | Etotal =881.087    grad(E)=66.905     E(BOND)=276.631    E(ANGL)=386.998    |
 | E(IMPR)=93.845     E(VDW )=31.463     E(CDIH)=73.342     E(NOE )=18.809     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1643.067        E(kin)=787.525       temperature=982.157    |
 | Etotal =855.542    grad(E)=65.631     E(BOND)=274.749    E(ANGL)=369.594    |
 | E(IMPR)=94.030     E(VDW )=27.214     E(CDIH)=68.444     E(NOE )=21.509     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1617.082        E(kin)=790.720       temperature=986.142    |
 | Etotal =826.362    grad(E)=63.068     E(BOND)=247.134    E(ANGL)=367.784    |
 | E(IMPR)=81.080     E(VDW )=24.916     E(CDIH)=68.415     E(NOE )=37.033     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1672.690        E(kin)=837.572       temperature=1044.573   |
 | Etotal =835.118    grad(E)=60.838     E(BOND)=258.161    E(ANGL)=356.800    |
 | E(IMPR)=95.063     E(VDW )=23.902     E(CDIH)=77.241     E(NOE )=23.951     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1624.367        E(kin)=810.498       temperature=1010.808   |
 | Etotal =813.870    grad(E)=63.679     E(BOND)=257.412    E(ANGL)=377.284    |
 | E(IMPR)=81.288     E(VDW )=24.092     E(CDIH)=61.218     E(NOE )=12.576     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1604.363        E(kin)=787.777       temperature=982.472    |
 | Etotal =816.586    grad(E)=64.844     E(BOND)=276.572    E(ANGL)=367.470    |
 | E(IMPR)=68.352     E(VDW )=22.843     E(CDIH)=55.218     E(NOE )=26.131     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1601.145        E(kin)=758.344       temperature=945.765    |
 | Etotal =842.801    grad(E)=68.494     E(BOND)=275.832    E(ANGL)=388.673    |
 | E(IMPR)=70.177     E(VDW )=23.263     E(CDIH)=67.316     E(NOE )=17.539     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1612.689        E(kin)=819.058       temperature=1021.484   |
 | Etotal =793.631    grad(E)=63.443     E(BOND)=240.623    E(ANGL)=363.829    |
 | E(IMPR)=65.238     E(VDW )=23.134     E(CDIH)=73.634     E(NOE )=27.174     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1630.177        E(kin)=780.269       temperature=973.108    |
 | Etotal =849.908    grad(E)=66.845     E(BOND)=283.941    E(ANGL)=371.739    |
 | E(IMPR)=77.435     E(VDW )=23.528     E(CDIH)=68.048     E(NOE )=25.217     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1607.137        E(kin)=840.337       temperature=1048.021   |
 | Etotal =766.800    grad(E)=61.356     E(BOND)=259.781    E(ANGL)=336.434    |
 | E(IMPR)=60.665     E(VDW )=27.110     E(CDIH)=65.321     E(NOE )=17.490     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1612.386        E(kin)=820.296       temperature=1023.028   |
 | Etotal =792.089    grad(E)=64.030     E(BOND)=227.986    E(ANGL)=381.216    |
 | E(IMPR)=74.022     E(VDW )=27.891     E(CDIH)=64.419     E(NOE )=16.555     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1642.537        E(kin)=764.854       temperature=953.883    |
 | Etotal =877.683    grad(E)=68.123     E(BOND)=289.844    E(ANGL)=374.215    |
 | E(IMPR)=86.952     E(VDW )=29.684     E(CDIH)=79.945     E(NOE )=17.044     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1652.508        E(kin)=803.679       temperature=1002.304   |
 | Etotal =848.829    grad(E)=66.732     E(BOND)=268.786    E(ANGL)=357.768    |
 | E(IMPR)=97.791     E(VDW )=31.646     E(CDIH)=61.391     E(NOE )=31.446     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1641.345        E(kin)=803.992       temperature=1002.694   |
 | Etotal =837.353    grad(E)=64.673     E(BOND)=279.961    E(ANGL)=356.657    |
 | E(IMPR)=90.731     E(VDW )=29.809     E(CDIH)=58.868     E(NOE )=21.327     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1629.208        E(kin)=803.542       temperature=1002.134   |
 | Etotal =825.666    grad(E)=63.266     E(BOND)=265.838    E(ANGL)=354.813    |
 | E(IMPR)=94.261     E(VDW )=29.865     E(CDIH)=55.739     E(NOE )=25.152     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1617.317        E(kin)=849.588       temperature=1059.560   |
 | Etotal =767.729    grad(E)=63.206     E(BOND)=241.259    E(ANGL)=360.355    |
 | E(IMPR)=65.748     E(VDW )=27.604     E(CDIH)=64.214     E(NOE )=8.548      |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1613.065        E(kin)=798.824       temperature=996.249    |
 | Etotal =814.242    grad(E)=64.003     E(BOND)=241.262    E(ANGL)=384.529    |
 | E(IMPR)=85.210     E(VDW )=27.362     E(CDIH)=65.131     E(NOE )=10.747     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1605.038        E(kin)=773.911       temperature=965.179    |
 | Etotal =831.127    grad(E)=64.161     E(BOND)=264.784    E(ANGL)=353.070    |
 | E(IMPR)=96.093     E(VDW )=27.174     E(CDIH)=64.999     E(NOE )=25.008     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1630.890        E(kin)=792.229       temperature=988.024    |
 | Etotal =838.661    grad(E)=66.747     E(BOND)=304.665    E(ANGL)=356.790    |
 | E(IMPR)=62.330     E(VDW )=26.323     E(CDIH)=70.154     E(NOE )=18.399     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1645.735        E(kin)=787.488       temperature=982.112    |
 | Etotal =858.247    grad(E)=65.093     E(BOND)=267.021    E(ANGL)=363.682    |
 | E(IMPR)=100.368    E(VDW )=28.251     E(CDIH)=78.448     E(NOE )=20.475     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1620.818        E(kin)=791.746       temperature=987.421    |
 | Etotal =829.072    grad(E)=63.595     E(BOND)=238.619    E(ANGL)=378.230    |
 | E(IMPR)=82.755     E(VDW )=25.934     E(CDIH)=81.291     E(NOE )=22.243     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1643.214        E(kin)=794.847       temperature=991.289    |
 | Etotal =848.366    grad(E)=67.858     E(BOND)=252.993    E(ANGL)=387.771    |
 | E(IMPR)=83.960     E(VDW )=25.163     E(CDIH)=70.457     E(NOE )=28.022     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1633.582        E(kin)=827.212       temperature=1031.653   |
 | Etotal =806.371    grad(E)=60.478     E(BOND)=240.042    E(ANGL)=339.267    |
 | E(IMPR)=98.970     E(VDW )=22.268     E(CDIH)=76.989     E(NOE )=28.835     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1625.158        E(kin)=753.936       temperature=940.268    |
 | Etotal =871.222    grad(E)=66.620     E(BOND)=274.656    E(ANGL)=388.601    |
 | E(IMPR)=93.553     E(VDW )=20.419     E(CDIH)=71.944     E(NOE )=22.049     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1595.910        E(kin)=804.519       temperature=1003.351   |
 | Etotal =791.391    grad(E)=63.882     E(BOND)=250.093    E(ANGL)=352.716    |
 | E(IMPR)=82.197     E(VDW )=19.373     E(CDIH)=65.455     E(NOE )=21.557     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1643.175        E(kin)=788.440       temperature=983.299    |
 | Etotal =854.735    grad(E)=63.416     E(BOND)=274.744    E(ANGL)=380.968    |
 | E(IMPR)=90.903     E(VDW )=18.666     E(CDIH)=73.041     E(NOE )=16.413     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1639.841        E(kin)=804.352       temperature=1003.144   |
 | Etotal =835.489    grad(E)=68.310     E(BOND)=276.044    E(ANGL)=367.496    |
 | E(IMPR)=79.681     E(VDW )=16.115     E(CDIH)=77.516     E(NOE )=18.636     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1621.231        E(kin)=799.328       temperature=996.878    |
 | Etotal =821.903    grad(E)=68.028     E(BOND)=295.008    E(ANGL)=327.917    |
 | E(IMPR)=80.699     E(VDW )=17.039     E(CDIH)=75.016     E(NOE )=26.224     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1620.909        E(kin)=785.458       temperature=979.579    |
 | Etotal =835.452    grad(E)=67.116     E(BOND)=243.634    E(ANGL)=409.347    |
 | E(IMPR)=75.482     E(VDW )=16.889     E(CDIH)=76.670     E(NOE )=13.429     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1625.014        E(kin)=829.439       temperature=1034.430   |
 | Etotal =795.575    grad(E)=64.154     E(BOND)=245.476    E(ANGL)=377.132    |
 | E(IMPR)=73.230     E(VDW )=17.353     E(CDIH)=65.860     E(NOE )=16.523     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1645.396        E(kin)=806.789       temperature=1006.183   |
 | Etotal =838.606    grad(E)=64.694     E(BOND)=254.374    E(ANGL)=393.979    |
 | E(IMPR)=88.690     E(VDW )=17.924     E(CDIH)=64.320     E(NOE )=19.318     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1643.831        E(kin)=774.141       temperature=965.466    |
 | Etotal =869.690    grad(E)=64.502     E(BOND)=261.759    E(ANGL)=409.040    |
 | E(IMPR)=91.748     E(VDW )=19.410     E(CDIH)=66.710     E(NOE )=21.023     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1647.725        E(kin)=807.862       temperature=1007.521   |
 | Etotal =839.862    grad(E)=66.891     E(BOND)=280.906    E(ANGL)=364.791    |
 | E(IMPR)=81.401     E(VDW )=20.702     E(CDIH)=69.344     E(NOE )=22.718     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1668.251        E(kin)=801.782       temperature=999.939    |
 | Etotal =866.469    grad(E)=66.105     E(BOND)=278.040    E(ANGL)=366.246    |
 | E(IMPR)=97.656     E(VDW )=23.522     E(CDIH)=80.228     E(NOE )=20.777     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1667.193        E(kin)=835.713       temperature=1042.255   |
 | Etotal =831.480    grad(E)=66.269     E(BOND)=245.870    E(ANGL)=375.700    |
 | E(IMPR)=90.359     E(VDW )=21.731     E(CDIH)=81.549     E(NOE )=16.270     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1662.538        E(kin)=793.513       temperature=989.626    |
 | Etotal =869.025    grad(E)=69.522     E(BOND)=296.278    E(ANGL)=385.417    |
 | E(IMPR)=69.959     E(VDW )=20.853     E(CDIH)=82.360     E(NOE )=14.157     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1652.964        E(kin)=812.992       temperature=1013.919   |
 | Etotal =839.971    grad(E)=66.870     E(BOND)=260.727    E(ANGL)=370.437    |
 | E(IMPR)=104.168    E(VDW )=18.819     E(CDIH)=71.777     E(NOE )=14.043     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1640.430        E(kin)=809.031       temperature=1008.979   |
 | Etotal =831.399    grad(E)=65.895     E(BOND)=243.163    E(ANGL)=401.138    |
 | E(IMPR)=87.730     E(VDW )=17.489     E(CDIH)=71.070     E(NOE )=10.809     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1628.617        E(kin)=775.663       temperature=967.364    |
 | Etotal =852.953    grad(E)=66.800     E(BOND)=252.739    E(ANGL)=386.500    |
 | E(IMPR)=89.888     E(VDW )=16.276     E(CDIH)=80.372     E(NOE )=27.178     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1617.234        E(kin)=801.443       temperature=999.516    |
 | Etotal =815.790    grad(E)=64.544     E(BOND)=257.283    E(ANGL)=357.314    |
 | E(IMPR)=81.904     E(VDW )=17.611     E(CDIH)=82.536     E(NOE )=19.143     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1635.857        E(kin)=835.850       temperature=1042.426   |
 | Etotal =800.007    grad(E)=63.298     E(BOND)=263.008    E(ANGL)=351.413    |
 | E(IMPR)=66.247     E(VDW )=18.081     E(CDIH)=76.314     E(NOE )=24.944     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1637.303        E(kin)=813.206       temperature=1014.186   |
 | Etotal =824.096    grad(E)=64.477     E(BOND)=257.321    E(ANGL)=378.925    |
 | E(IMPR)=83.491     E(VDW )=16.267     E(CDIH)=74.386     E(NOE )=13.706     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1622.621        E(kin)=795.189       temperature=991.715    |
 | Etotal =827.432    grad(E)=63.375     E(BOND)=263.780    E(ANGL)=381.820    |
 | E(IMPR)=62.695     E(VDW )=14.746     E(CDIH)=92.667     E(NOE )=11.723     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1644.007        E(kin)=800.847       temperature=998.773    |
 | Etotal =843.159    grad(E)=64.454     E(BOND)=248.427    E(ANGL)=386.131    |
 | E(IMPR)=69.102     E(VDW )=17.441     E(CDIH)=102.066    E(NOE )=19.991     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1658.547        E(kin)=772.285       temperature=963.151    |
 | Etotal =886.262    grad(E)=67.963     E(BOND)=275.620    E(ANGL)=402.171    |
 | E(IMPR)=78.488     E(VDW )=17.989     E(CDIH)=96.233     E(NOE )=15.761     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1623.059        E(kin)=823.963       temperature=1027.602   |
 | Etotal =799.095    grad(E)=63.678     E(BOND)=255.029    E(ANGL)=351.536    |
 | E(IMPR)=80.852     E(VDW )=18.771     E(CDIH)=84.782     E(NOE )=8.126      |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1608.795        E(kin)=780.916       temperature=973.915    |
 | Etotal =827.879    grad(E)=63.762     E(BOND)=256.838    E(ANGL)=367.913    |
 | E(IMPR)=68.289     E(VDW )=18.954     E(CDIH)=102.291    E(NOE )=13.594     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1611.147        E(kin)=810.095       temperature=1010.306   |
 | Etotal =801.052    grad(E)=61.528     E(BOND)=252.464    E(ANGL)=356.121    |
 | E(IMPR)=78.082     E(VDW )=17.736     E(CDIH)=81.833     E(NOE )=14.817     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1618.743        E(kin)=802.462       temperature=1000.786   |
 | Etotal =816.281    grad(E)=64.704     E(BOND)=249.041    E(ANGL)=379.594    |
 | E(IMPR)=78.187     E(VDW )=17.631     E(CDIH)=75.808     E(NOE )=16.020     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1619.781        E(kin)=765.209       temperature=954.326    |
 | Etotal =854.572    grad(E)=64.884     E(BOND)=270.481    E(ANGL)=383.071    |
 | E(IMPR)=84.779     E(VDW )=18.770     E(CDIH)=85.133     E(NOE )=12.338     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1622.987        E(kin)=822.076       temperature=1025.248   |
 | Etotal =800.910    grad(E)=63.432     E(BOND)=241.659    E(ANGL)=367.213    |
 | E(IMPR)=76.833     E(VDW )=17.234     E(CDIH)=75.491     E(NOE )=22.479     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1619.632        E(kin)=837.158       temperature=1044.057   |
 | Etotal =782.475    grad(E)=63.446     E(BOND)=245.701    E(ANGL)=333.761    |
 | E(IMPR)=88.789     E(VDW )=16.589     E(CDIH)=77.740     E(NOE )=19.894     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1654.179        E(kin)=838.561       temperature=1045.807   |
 | Etotal =815.618    grad(E)=62.981     E(BOND)=267.323    E(ANGL)=346.692    |
 | E(IMPR)=79.445     E(VDW )=14.646     E(CDIH)=92.422     E(NOE )=15.090     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1648.917        E(kin)=800.869       temperature=998.800    |
 | Etotal =848.048    grad(E)=61.467     E(BOND)=271.934    E(ANGL)=375.477    |
 | E(IMPR)=85.134     E(VDW )=15.331     E(CDIH)=82.128     E(NOE )=18.045     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1638.111        E(kin)=881.802       temperature=1099.735   |
 | Etotal =756.309    grad(E)=61.965     E(BOND)=206.223    E(ANGL)=356.573    |
 | E(IMPR)=98.359     E(VDW )=15.304     E(CDIH)=68.263     E(NOE )=11.588     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1610.690        E(kin)=759.746       temperature=947.513    |
 | Etotal =850.944    grad(E)=63.991     E(BOND)=266.141    E(ANGL)=377.123    |
 | E(IMPR)=98.974     E(VDW )=15.448     E(CDIH)=69.286     E(NOE )=23.972     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1608.487        E(kin)=845.886       temperature=1054.942   |
 | Etotal =762.601    grad(E)=60.884     E(BOND)=237.586    E(ANGL)=345.033    |
 | E(IMPR)=73.173     E(VDW )=19.235     E(CDIH)=69.880     E(NOE )=17.693     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1638.846        E(kin)=818.247       temperature=1020.473   |
 | Etotal =820.598    grad(E)=64.393     E(BOND)=270.183    E(ANGL)=350.079    |
 | E(IMPR)=82.523     E(VDW )=22.166     E(CDIH)=71.670     E(NOE )=23.976     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1673.486        E(kin)=762.119       temperature=950.472    |
 | Etotal =911.367    grad(E)=67.237     E(BOND)=269.082    E(ANGL)=415.125    |
 | E(IMPR)=113.168    E(VDW )=24.130     E(CDIH)=74.818     E(NOE )=15.044     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1623.608        E(kin)=787.505       temperature=982.133    |
 | Etotal =836.102    grad(E)=62.549     E(BOND)=260.725    E(ANGL)=369.461    |
 | E(IMPR)=81.778     E(VDW )=23.726     E(CDIH)=85.344     E(NOE )=15.069     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1658.954        E(kin)=740.110       temperature=923.024    |
 | Etotal =918.844    grad(E)=67.090     E(BOND)=293.697    E(ANGL)=374.336    |
 | E(IMPR)=112.065    E(VDW )=20.353     E(CDIH)=83.736     E(NOE )=34.657     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1629.843        E(kin)=805.092       temperature=1004.067   |
 | Etotal =824.751    grad(E)=61.507     E(BOND)=248.664    E(ANGL)=353.956    |
 | E(IMPR)=88.797     E(VDW )=18.208     E(CDIH)=80.350     E(NOE )=34.775     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1658.810        E(kin)=826.223       temperature=1030.420   |
 | Etotal =832.587    grad(E)=63.067     E(BOND)=236.593    E(ANGL)=360.802    |
 | E(IMPR)=111.411    E(VDW )=19.081     E(CDIH)=72.823     E(NOE )=31.878     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1668.356        E(kin)=821.410       temperature=1024.418   |
 | Etotal =846.946    grad(E)=64.236     E(BOND)=271.091    E(ANGL)=346.028    |
 | E(IMPR)=89.657     E(VDW )=20.470     E(CDIH)=91.396     E(NOE )=28.304     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1666.146        E(kin)=804.821       temperature=1003.728   |
 | Etotal =861.325    grad(E)=67.872     E(BOND)=293.143    E(ANGL)=350.009    |
 | E(IMPR)=71.915     E(VDW )=21.552     E(CDIH)=102.590    E(NOE )=22.115     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1624.614        E(kin)=804.829       temperature=1003.739   |
 | Etotal =819.785    grad(E)=65.070     E(BOND)=266.354    E(ANGL)=352.268    |
 | E(IMPR)=82.913     E(VDW )=23.344     E(CDIH)=71.914     E(NOE )=22.993     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1625.489        E(kin)=801.943       temperature=1000.139   |
 | Etotal =823.545    grad(E)=63.899     E(BOND)=254.383    E(ANGL)=364.489    |
 | E(IMPR)=81.784     E(VDW )=27.818     E(CDIH)=67.197     E(NOE )=27.875     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1653.360        E(kin)=824.616       temperature=1028.416   |
 | Etotal =828.744    grad(E)=62.626     E(BOND)=242.142    E(ANGL)=369.851    |
 | E(IMPR)=95.243     E(VDW )=30.848     E(CDIH)=73.330     E(NOE )=17.330     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1631.546        E(kin)=778.498       temperature=970.899    |
 | Etotal =853.048    grad(E)=66.924     E(BOND)=292.164    E(ANGL)=328.487    |
 | E(IMPR)=99.804     E(VDW )=32.648     E(CDIH)=80.899     E(NOE )=19.046     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1631.385        E(kin)=803.059       temperature=1001.531   |
 | Etotal =828.326    grad(E)=65.060     E(BOND)=242.571    E(ANGL)=368.143    |
 | E(IMPR)=73.246     E(VDW )=32.032     E(CDIH)=90.331     E(NOE )=22.003     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1663.395        E(kin)=779.233       temperature=971.816    |
 | Etotal =884.162    grad(E)=65.969     E(BOND)=271.634    E(ANGL)=378.659    |
 | E(IMPR)=93.846     E(VDW )=30.934     E(CDIH)=88.435     E(NOE )=20.654     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1645.112        E(kin)=803.476       temperature=1002.051   |
 | Etotal =841.636    grad(E)=65.359     E(BOND)=247.700    E(ANGL)=360.235    |
 | E(IMPR)=82.426     E(VDW )=29.040     E(CDIH)=96.547     E(NOE )=25.687     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1638.798        E(kin)=781.716       temperature=974.913    |
 | Etotal =857.082    grad(E)=63.970     E(BOND)=265.415    E(ANGL)=352.819    |
 | E(IMPR)=96.498     E(VDW )=24.786     E(CDIH)=94.737     E(NOE )=22.826     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1647.038        E(kin)=814.904       temperature=1016.303   |
 | Etotal =832.134    grad(E)=62.117     E(BOND)=237.477    E(ANGL)=366.528    |
 | E(IMPR)=95.405     E(VDW )=24.722     E(CDIH)=77.041     E(NOE )=30.962     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1642.474        E(kin)=804.351       temperature=1003.142   |
 | Etotal =838.123    grad(E)=65.677     E(BOND)=249.810    E(ANGL)=381.421    |
 | E(IMPR)=83.072     E(VDW )=24.351     E(CDIH)=67.093     E(NOE )=32.376     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1634.946        E(kin)=765.011       temperature=954.079    |
 | Etotal =869.935    grad(E)=64.801     E(BOND)=250.352    E(ANGL)=415.951    |
 | E(IMPR)=78.964     E(VDW )=22.615     E(CDIH)=71.977     E(NOE )=30.076     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1644.651        E(kin)=749.490       temperature=934.722    |
 | Etotal =895.162    grad(E)=66.672     E(BOND)=268.452    E(ANGL)=392.592    |
 | E(IMPR)=101.431    E(VDW )=23.826     E(CDIH)=74.148     E(NOE )=34.713     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1639.922        E(kin)=749.649       temperature=934.921    |
 | Etotal =890.273    grad(E)=68.703     E(BOND)=273.969    E(ANGL)=413.659    |
 | E(IMPR)=83.239     E(VDW )=23.121     E(CDIH)=69.894     E(NOE )=26.391     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1647.682        E(kin)=765.911       temperature=955.202    |
 | Etotal =881.771    grad(E)=66.441     E(BOND)=274.814    E(ANGL)=384.885    |
 | E(IMPR)=88.228     E(VDW )=20.713     E(CDIH)=80.187     E(NOE )=32.944     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1649.180        E(kin)=840.446       temperature=1048.157   |
 | Etotal =808.735    grad(E)=64.813     E(BOND)=242.551    E(ANGL)=378.339    |
 | E(IMPR)=66.505     E(VDW )=20.934     E(CDIH)=80.641     E(NOE )=19.764     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1645.613        E(kin)=783.128       temperature=976.675    |
 | Etotal =862.484    grad(E)=69.032     E(BOND)=291.048    E(ANGL)=374.201    |
 | E(IMPR)=83.758     E(VDW )=18.871     E(CDIH)=65.643     E(NOE )=28.963     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1647.176        E(kin)=804.440       temperature=1003.253   |
 | Etotal =842.736    grad(E)=64.333     E(BOND)=258.413    E(ANGL)=397.201    |
 | E(IMPR)=60.356     E(VDW )=18.339     E(CDIH)=67.130     E(NOE )=41.298     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1629.319        E(kin)=770.603       temperature=961.053    |
 | Etotal =858.716    grad(E)=67.522     E(BOND)=274.333    E(ANGL)=383.855    |
 | E(IMPR)=89.665     E(VDW )=18.323     E(CDIH)=62.648     E(NOE )=29.893     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1632.228        E(kin)=832.861       temperature=1038.698   |
 | Etotal =799.367    grad(E)=65.398     E(BOND)=253.845    E(ANGL)=360.800    |
 | E(IMPR)=76.054     E(VDW )=18.505     E(CDIH)=66.235     E(NOE )=23.928     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1652.222        E(kin)=821.246       temperature=1024.212   |
 | Etotal =830.976    grad(E)=67.281     E(BOND)=260.153    E(ANGL)=374.153    |
 | E(IMPR)=78.801     E(VDW )=18.839     E(CDIH)=76.408     E(NOE )=22.621     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1663.926        E(kin)=785.363       temperature=979.461    |
 | Etotal =878.563    grad(E)=66.098     E(BOND)=246.089    E(ANGL)=400.037    |
 | E(IMPR)=121.563    E(VDW )=19.966     E(CDIH)=71.222     E(NOE )=19.687     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1635.829        E(kin)=828.249       temperature=1032.947   |
 | Etotal =807.580    grad(E)=68.110     E(BOND)=278.611    E(ANGL)=328.133    |
 | E(IMPR)=80.965     E(VDW )=19.748     E(CDIH)=85.879     E(NOE )=14.244     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1647.099        E(kin)=765.851       temperature=955.127    |
 | Etotal =881.249    grad(E)=66.678     E(BOND)=276.948    E(ANGL)=375.428    |
 | E(IMPR)=103.345    E(VDW )=18.418     E(CDIH)=85.965     E(NOE )=21.144     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1646.110        E(kin)=771.188       temperature=961.783    |
 | Etotal =874.922    grad(E)=69.676     E(BOND)=301.974    E(ANGL)=374.675    |
 | E(IMPR)=88.762     E(VDW )=17.415     E(CDIH)=70.712     E(NOE )=21.385     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1638.176        E(kin)=748.389       temperature=933.350    |
 | Etotal =889.787    grad(E)=70.272     E(BOND)=312.677    E(ANGL)=384.276    |
 | E(IMPR)=78.921     E(VDW )=16.605     E(CDIH)=86.208     E(NOE )=11.100     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1650.208        E(kin)=786.040       temperature=980.306    |
 | Etotal =864.167    grad(E)=69.158     E(BOND)=260.626    E(ANGL)=397.906    |
 | E(IMPR)=85.669     E(VDW )=17.132     E(CDIH)=84.327     E(NOE )=18.507     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1628.235        E(kin)=732.377       temperature=913.379    |
 | Etotal =895.859    grad(E)=68.966     E(BOND)=281.138    E(ANGL)=386.704    |
 | E(IMPR)=97.705     E(VDW )=16.603     E(CDIH)=86.103     E(NOE )=27.606     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1656.904        E(kin)=802.849       temperature=1001.269   |
 | Etotal =854.055    grad(E)=66.767     E(BOND)=268.476    E(ANGL)=390.505    |
 | E(IMPR)=71.061     E(VDW )=17.232     E(CDIH)=81.609     E(NOE )=25.171     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1653.542        E(kin)=754.959       temperature=941.543    |
 | Etotal =898.583    grad(E)=68.656     E(BOND)=306.144    E(ANGL)=382.346    |
 | E(IMPR)=94.933     E(VDW )=17.532     E(CDIH)=76.350     E(NOE )=21.278     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1633.791        E(kin)=781.176       temperature=974.239    |
 | Etotal =852.615    grad(E)=70.036     E(BOND)=317.502    E(ANGL)=351.272    |
 | E(IMPR)=64.949     E(VDW )=19.530     E(CDIH)=69.944     E(NOE )=29.418     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1672.629        E(kin)=785.048       temperature=979.069    |
 | Etotal =887.580    grad(E)=72.437     E(BOND)=310.279    E(ANGL)=393.200    |
 | E(IMPR)=64.985     E(VDW )=20.118     E(CDIH)=76.396     E(NOE )=22.602     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1664.180        E(kin)=820.814       temperature=1023.674   |
 | Etotal =843.366    grad(E)=67.977     E(BOND)=291.631    E(ANGL)=346.844    |
 | E(IMPR)=84.572     E(VDW )=19.908     E(CDIH)=79.797     E(NOE )=20.614     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1658.807        E(kin)=829.187       temperature=1034.116   |
 | Etotal =829.620    grad(E)=70.226     E(BOND)=291.489    E(ANGL)=351.300    |
 | E(IMPR)=71.692     E(VDW )=16.931     E(CDIH)=77.570     E(NOE )=20.638     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1665.921        E(kin)=781.564       temperature=974.723    |
 | Etotal =884.357    grad(E)=72.570     E(BOND)=314.979    E(ANGL)=361.007    |
 | E(IMPR)=85.442     E(VDW )=15.871     E(CDIH)=83.290     E(NOE )=23.768     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1636.370        E(kin)=799.255       temperature=996.786    |
 | Etotal =837.116    grad(E)=68.971     E(BOND)=247.638    E(ANGL)=397.720    |
 | E(IMPR)=88.022     E(VDW )=14.703     E(CDIH)=80.670     E(NOE )=8.362      |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1640.335        E(kin)=795.441       temperature=992.030    |
 | Etotal =844.894    grad(E)=70.011     E(BOND)=283.510    E(ANGL)=363.180    |
 | E(IMPR)=81.102     E(VDW )=14.905     E(CDIH)=86.547     E(NOE )=15.650     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1615.138        E(kin)=793.834       temperature=990.025    |
 | Etotal =821.304    grad(E)=67.656     E(BOND)=276.974    E(ANGL)=361.948    |
 | E(IMPR)=73.995     E(VDW )=15.856     E(CDIH)=81.324     E(NOE )=11.207     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2811.129        E(kin)=777.556       temperature=969.725    |
 | Etotal =2033.573   grad(E)=147.290    E(BOND)=275.026    E(ANGL)=932.046    |
 | E(IMPR)=712.499    E(VDW )=16.208     E(CDIH)=77.072     E(NOE )=20.722     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1843.210        E(kin)=827.257       temperature=1031.710   |
 | Etotal =1015.953   grad(E)=104.057    E(BOND)=308.845    E(ANGL)=403.800    |
 | E(IMPR)=166.160    E(VDW )=16.288     E(CDIH)=85.812     E(NOE )=35.049     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1793.756        E(kin)=789.065       temperature=984.078    |
 | Etotal =1004.691   grad(E)=108.710    E(BOND)=322.245    E(ANGL)=394.574    |
 | E(IMPR)=176.311    E(VDW )=16.656     E(CDIH)=81.143     E(NOE )=13.763     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1789.387        E(kin)=781.815       temperature=975.036    |
 | Etotal =1007.572   grad(E)=106.642    E(BOND)=290.838    E(ANGL)=384.922    |
 | E(IMPR)=206.800    E(VDW )=17.474     E(CDIH)=87.786     E(NOE )=19.753     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1770.601        E(kin)=897.018       temperature=1118.712   |
 | Etotal =873.583    grad(E)=95.248     E(BOND)=242.925    E(ANGL)=371.618    |
 | E(IMPR)=133.752    E(VDW )=18.294     E(CDIH)=89.123     E(NOE )=17.870     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1749.559        E(kin)=806.559       temperature=1005.896   |
 | Etotal =943.000    grad(E)=93.450     E(BOND)=252.921    E(ANGL)=406.637    |
 | E(IMPR)=163.103    E(VDW )=16.973     E(CDIH)=91.657     E(NOE )=11.709     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1753.856        E(kin)=816.626       temperature=1018.451   |
 | Etotal =937.230    grad(E)=95.340     E(BOND)=251.693    E(ANGL)=422.454    |
 | E(IMPR)=133.219    E(VDW )=17.270     E(CDIH)=91.799     E(NOE )=20.795     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1792.323        E(kin)=799.604       temperature=997.222    |
 | Etotal =992.719    grad(E)=102.211    E(BOND)=289.294    E(ANGL)=412.349    |
 | E(IMPR)=156.733    E(VDW )=17.710     E(CDIH)=99.875     E(NOE )=16.758     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1781.780        E(kin)=808.795       temperature=1008.684   |
 | Etotal =972.985    grad(E)=100.065    E(BOND)=308.815    E(ANGL)=388.690    |
 | E(IMPR)=152.397    E(VDW )=18.007     E(CDIH)=90.216     E(NOE )=14.862     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1767.987        E(kin)=799.344       temperature=996.897    |
 | Etotal =968.643    grad(E)=95.817     E(BOND)=283.610    E(ANGL)=422.990    |
 | E(IMPR)=135.764    E(VDW )=18.245     E(CDIH)=87.253     E(NOE )=20.781     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1776.611        E(kin)=810.146       temperature=1010.369   |
 | Etotal =966.465    grad(E)=104.534    E(BOND)=258.476    E(ANGL)=431.597    |
 | E(IMPR)=160.353    E(VDW )=18.684     E(CDIH)=80.187     E(NOE )=17.167     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1757.545        E(kin)=781.314       temperature=974.412    |
 | Etotal =976.231    grad(E)=102.884    E(BOND)=251.608    E(ANGL)=447.807    |
 | E(IMPR)=161.509    E(VDW )=19.169     E(CDIH)=82.883     E(NOE )=13.256     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1771.559        E(kin)=836.192       temperature=1042.853   |
 | Etotal =935.367    grad(E)=100.933    E(BOND)=273.232    E(ANGL)=397.224    |
 | E(IMPR)=138.973    E(VDW )=18.367     E(CDIH)=89.142     E(NOE )=18.429     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1767.175        E(kin)=770.361       temperature=960.752    |
 | Etotal =996.813    grad(E)=101.934    E(BOND)=289.837    E(ANGL)=451.857    |
 | E(IMPR)=141.706    E(VDW )=16.544     E(CDIH)=80.288     E(NOE )=16.582     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1770.559        E(kin)=819.628       temperature=1022.194   |
 | Etotal =950.932    grad(E)=104.524    E(BOND)=282.496    E(ANGL)=437.613    |
 | E(IMPR)=126.047    E(VDW )=16.270     E(CDIH)=76.585     E(NOE )=11.920     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1764.287        E(kin)=780.581       temperature=973.498    |
 | Etotal =983.705    grad(E)=102.833    E(BOND)=241.521    E(ANGL)=484.745    |
 | E(IMPR)=139.839    E(VDW )=15.548     E(CDIH)=75.004     E(NOE )=27.048     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1770.614        E(kin)=786.631       temperature=981.043    |
 | Etotal =983.983    grad(E)=100.510    E(BOND)=277.387    E(ANGL)=443.744    |
 | E(IMPR)=150.917    E(VDW )=15.467     E(CDIH)=69.926     E(NOE )=26.542     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1769.748        E(kin)=820.261       temperature=1022.984   |
 | Etotal =949.486    grad(E)=95.071     E(BOND)=349.000    E(ANGL)=374.398    |
 | E(IMPR)=109.662    E(VDW )=17.065     E(CDIH)=70.251     E(NOE )=29.110     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1758.290        E(kin)=809.922       temperature=1010.090   |
 | Etotal =948.368    grad(E)=100.376    E(BOND)=300.949    E(ANGL)=400.303    |
 | E(IMPR)=138.172    E(VDW )=18.180     E(CDIH)=73.007     E(NOE )=17.757     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1790.430        E(kin)=834.698       temperature=1040.989   |
 | Etotal =955.732    grad(E)=98.534     E(BOND)=265.828    E(ANGL)=464.188    |
 | E(IMPR)=107.465    E(VDW )=18.853     E(CDIH)=74.420     E(NOE )=24.977     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1772.418        E(kin)=814.571       temperature=1015.887   |
 | Etotal =957.848    grad(E)=104.727    E(BOND)=289.694    E(ANGL)=428.246    |
 | E(IMPR)=125.554    E(VDW )=19.101     E(CDIH)=69.453     E(NOE )=25.799     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1780.813        E(kin)=832.302       temperature=1038.001   |
 | Etotal =948.511    grad(E)=98.055     E(BOND)=302.680    E(ANGL)=410.226    |
 | E(IMPR)=121.916    E(VDW )=19.260     E(CDIH)=73.740     E(NOE )=20.690     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1773.371        E(kin)=767.445       temperature=957.115    |
 | Etotal =1005.926   grad(E)=101.055    E(BOND)=315.836    E(ANGL)=416.015    |
 | E(IMPR)=122.987    E(VDW )=18.861     E(CDIH)=81.467     E(NOE )=50.761     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1815.151        E(kin)=797.932       temperature=995.136    |
 | Etotal =1017.219   grad(E)=107.688    E(BOND)=298.291    E(ANGL)=437.466    |
 | E(IMPR)=156.048    E(VDW )=18.350     E(CDIH)=77.974     E(NOE )=29.090     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1769.829        E(kin)=834.165       temperature=1040.324   |
 | Etotal =935.664    grad(E)=99.383     E(BOND)=322.222    E(ANGL)=369.684    |
 | E(IMPR)=126.436    E(VDW )=18.392     E(CDIH)=73.033     E(NOE )=25.898     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1765.564        E(kin)=810.169       temperature=1010.398   |
 | Etotal =955.395    grad(E)=99.071     E(BOND)=278.909    E(ANGL)=429.740    |
 | E(IMPR)=126.216    E(VDW )=17.481     E(CDIH)=81.332     E(NOE )=21.716     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1753.964        E(kin)=840.740       temperature=1048.524   |
 | Etotal =913.224    grad(E)=96.871     E(BOND)=287.468    E(ANGL)=398.804    |
 | E(IMPR)=112.507    E(VDW )=16.924     E(CDIH)=73.941     E(NOE )=23.581     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1744.240        E(kin)=843.419       temperature=1051.865   |
 | Etotal =900.821    grad(E)=97.027     E(BOND)=284.491    E(ANGL)=410.985    |
 | E(IMPR)=91.949     E(VDW )=17.174     E(CDIH)=77.607     E(NOE )=18.616     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1742.819        E(kin)=762.259       temperature=950.647    |
 | Etotal =980.560    grad(E)=100.541    E(BOND)=290.474    E(ANGL)=440.389    |
 | E(IMPR)=127.257    E(VDW )=15.563     E(CDIH)=77.804     E(NOE )=29.074     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1766.239        E(kin)=761.976       temperature=950.294    |
 | Etotal =1004.263   grad(E)=104.354    E(BOND)=338.913    E(ANGL)=408.371    |
 | E(IMPR)=136.785    E(VDW )=14.775     E(CDIH)=81.579     E(NOE )=23.841     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1728.419        E(kin)=783.919       temperature=977.661    |
 | Etotal =944.500    grad(E)=101.133    E(BOND)=313.417    E(ANGL)=387.047    |
 | E(IMPR)=139.909    E(VDW )=14.037     E(CDIH)=64.308     E(NOE )=25.781     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1732.407        E(kin)=797.637       temperature=994.769    |
 | Etotal =934.770    grad(E)=101.716    E(BOND)=271.951    E(ANGL)=393.135    |
 | E(IMPR)=159.502    E(VDW )=14.794     E(CDIH)=66.497     E(NOE )=28.891     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1771.698        E(kin)=787.080       temperature=981.602    |
 | Etotal =984.619    grad(E)=108.770    E(BOND)=324.415    E(ANGL)=440.377    |
 | E(IMPR)=105.543    E(VDW )=15.834     E(CDIH)=74.555     E(NOE )=23.894     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1751.409        E(kin)=821.339       temperature=1024.328   |
 | Etotal =930.070    grad(E)=99.365     E(BOND)=298.542    E(ANGL)=370.392    |
 | E(IMPR)=133.349    E(VDW )=16.912     E(CDIH)=84.661     E(NOE )=26.214     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1731.527        E(kin)=850.762       temperature=1061.024   |
 | Etotal =880.764    grad(E)=96.418     E(BOND)=270.766    E(ANGL)=374.069    |
 | E(IMPR)=131.837    E(VDW )=17.505     E(CDIH)=69.302     E(NOE )=17.285     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1748.530        E(kin)=863.514       temperature=1076.927   |
 | Etotal =885.017    grad(E)=96.271     E(BOND)=277.987    E(ANGL)=373.796    |
 | E(IMPR)=124.617    E(VDW )=18.086     E(CDIH)=69.852     E(NOE )=20.678     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1744.448        E(kin)=809.961       temperature=1010.138   |
 | Etotal =934.488    grad(E)=99.081     E(BOND)=319.848    E(ANGL)=394.063    |
 | E(IMPR)=114.872    E(VDW )=18.566     E(CDIH)=69.896     E(NOE )=17.242     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1756.790        E(kin)=807.711       temperature=1007.332   |
 | Etotal =949.079    grad(E)=102.923    E(BOND)=280.259    E(ANGL)=444.902    |
 | E(IMPR)=118.191    E(VDW )=17.292     E(CDIH)=75.834     E(NOE )=12.601     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1767.536        E(kin)=828.663       temperature=1033.463   |
 | Etotal =938.872    grad(E)=102.855    E(BOND)=305.003    E(ANGL)=418.399    |
 | E(IMPR)=105.339    E(VDW )=18.558     E(CDIH)=73.289     E(NOE )=18.285     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1759.167        E(kin)=779.852       temperature=972.589    |
 | Etotal =979.315    grad(E)=103.706    E(BOND)=301.972    E(ANGL)=452.839    |
 | E(IMPR)=103.652    E(VDW )=18.845     E(CDIH)=73.377     E(NOE )=28.630     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1763.388        E(kin)=765.825       temperature=955.095    |
 | Etotal =997.563    grad(E)=103.377    E(BOND)=320.799    E(ANGL)=447.102    |
 | E(IMPR)=114.191    E(VDW )=17.336     E(CDIH)=75.546     E(NOE )=22.590     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1769.615        E(kin)=804.598       temperature=1003.451   |
 | Etotal =965.017    grad(E)=103.408    E(BOND)=290.945    E(ANGL)=434.035    |
 | E(IMPR)=114.470    E(VDW )=16.773     E(CDIH)=91.176     E(NOE )=17.618     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1747.965        E(kin)=806.948       temperature=1006.381   |
 | Etotal =941.017    grad(E)=99.664     E(BOND)=292.992    E(ANGL)=422.967    |
 | E(IMPR)=106.312    E(VDW )=17.067     E(CDIH)=76.040     E(NOE )=25.640     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1752.387        E(kin)=809.710       temperature=1009.825   |
 | Etotal =942.677    grad(E)=101.422    E(BOND)=321.186    E(ANGL)=386.304    |
 | E(IMPR)=132.416    E(VDW )=16.487     E(CDIH)=66.438     E(NOE )=19.846     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1766.648        E(kin)=825.604       temperature=1029.648   |
 | Etotal =941.044    grad(E)=101.336    E(BOND)=275.547    E(ANGL)=431.392    |
 | E(IMPR)=116.563    E(VDW )=16.377     E(CDIH)=70.199     E(NOE )=30.966     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1780.781        E(kin)=784.743       temperature=978.689    |
 | Etotal =996.037    grad(E)=100.850    E(BOND)=341.436    E(ANGL)=425.631    |
 | E(IMPR)=100.967    E(VDW )=16.563     E(CDIH)=78.345     E(NOE )=33.095     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1732.557        E(kin)=770.823       temperature=961.327    |
 | Etotal =961.734    grad(E)=99.565     E(BOND)=307.461    E(ANGL)=420.535    |
 | E(IMPR)=120.971    E(VDW )=16.707     E(CDIH)=74.934     E(NOE )=21.126     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1764.423        E(kin)=786.068       temperature=980.341    |
 | Etotal =978.354    grad(E)=103.569    E(BOND)=302.795    E(ANGL)=442.528    |
 | E(IMPR)=121.111    E(VDW )=15.362     E(CDIH)=77.628     E(NOE )=18.930     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1757.192        E(kin)=798.250       temperature=995.533    |
 | Etotal =958.942    grad(E)=101.843    E(BOND)=300.108    E(ANGL)=397.707    |
 | E(IMPR)=143.206    E(VDW )=15.149     E(CDIH)=83.816     E(NOE )=18.955     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1751.138        E(kin)=825.591       temperature=1029.631   |
 | Etotal =925.547    grad(E)=95.899     E(BOND)=288.634    E(ANGL)=397.208    |
 | E(IMPR)=118.934    E(VDW )=14.170     E(CDIH)=90.551     E(NOE )=16.051     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1741.459        E(kin)=833.750       temperature=1039.807   |
 | Etotal =907.709    grad(E)=96.175     E(BOND)=300.543    E(ANGL)=401.028    |
 | E(IMPR)=85.660     E(VDW )=14.658     E(CDIH)=82.468     E(NOE )=23.352     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1758.861        E(kin)=789.026       temperature=984.030    |
 | Etotal =969.834    grad(E)=101.973    E(BOND)=299.260    E(ANGL)=424.642    |
 | E(IMPR)=127.576    E(VDW )=14.396     E(CDIH)=74.821     E(NOE )=29.139     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1769.290        E(kin)=776.771       temperature=968.746    |
 | Etotal =992.519    grad(E)=102.266    E(BOND)=311.798    E(ANGL)=437.231    |
 | E(IMPR)=119.269    E(VDW )=15.082     E(CDIH)=79.480     E(NOE )=29.659     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1779.232        E(kin)=770.145       temperature=960.483    |
 | Etotal =1009.087   grad(E)=105.006    E(BOND)=330.809    E(ANGL)=409.167    |
 | E(IMPR)=147.997    E(VDW )=15.649     E(CDIH)=84.738     E(NOE )=20.726     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1766.260        E(kin)=839.202       temperature=1046.606   |
 | Etotal =927.059    grad(E)=100.503    E(BOND)=256.701    E(ANGL)=433.297    |
 | E(IMPR)=120.055    E(VDW )=15.911     E(CDIH)=83.884     E(NOE )=17.211     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1768.633        E(kin)=806.368       temperature=1005.658   |
 | Etotal =962.265    grad(E)=101.646    E(BOND)=291.199    E(ANGL)=432.300    |
 | E(IMPR)=119.327    E(VDW )=16.174     E(CDIH)=89.883     E(NOE )=13.381     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1741.066        E(kin)=796.424       temperature=993.256    |
 | Etotal =944.642    grad(E)=99.844     E(BOND)=318.096    E(ANGL)=386.079    |
 | E(IMPR)=122.974    E(VDW )=17.798     E(CDIH)=84.926     E(NOE )=14.769     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1771.060        E(kin)=793.079       temperature=989.085    |
 | Etotal =977.981    grad(E)=104.507    E(BOND)=314.917    E(ANGL)=394.768    |
 | E(IMPR)=154.811    E(VDW )=17.709     E(CDIH)=80.320     E(NOE )=15.456     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1769.166        E(kin)=826.334       temperature=1030.558   |
 | Etotal =942.832    grad(E)=102.863    E(BOND)=295.875    E(ANGL)=416.173    |
 | E(IMPR)=123.744    E(VDW )=17.247     E(CDIH)=72.207     E(NOE )=17.585     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1750.456        E(kin)=849.371       temperature=1059.289   |
 | Etotal =901.085    grad(E)=101.923    E(BOND)=269.477    E(ANGL)=420.856    |
 | E(IMPR)=103.131    E(VDW )=16.490     E(CDIH)=75.327     E(NOE )=15.804     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1749.694        E(kin)=873.003       temperature=1088.761   |
 | Etotal =876.691    grad(E)=94.636     E(BOND)=274.070    E(ANGL)=355.757    |
 | E(IMPR)=128.312    E(VDW )=16.025     E(CDIH)=82.230     E(NOE )=20.298     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1759.919        E(kin)=824.753       temperature=1028.587   |
 | Etotal =935.166    grad(E)=101.039    E(BOND)=301.483    E(ANGL)=404.081    |
 | E(IMPR)=114.240    E(VDW )=16.039     E(CDIH)=74.005     E(NOE )=25.317     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1742.237        E(kin)=830.241       temperature=1035.430   |
 | Etotal =911.996    grad(E)=98.988     E(BOND)=323.292    E(ANGL)=374.695    |
 | E(IMPR)=106.392    E(VDW )=16.352     E(CDIH)=72.255     E(NOE )=19.011     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1756.748        E(kin)=820.875       temperature=1023.750   |
 | Etotal =935.873    grad(E)=102.891    E(BOND)=285.395    E(ANGL)=441.187    |
 | E(IMPR)=104.696    E(VDW )=16.533     E(CDIH)=74.848     E(NOE )=13.213     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1754.684        E(kin)=841.478       temperature=1049.445   |
 | Etotal =913.206    grad(E)=100.287    E(BOND)=338.821    E(ANGL)=368.321    |
 | E(IMPR)=87.902     E(VDW )=16.715     E(CDIH)=80.617     E(NOE )=20.830     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1741.935        E(kin)=816.251       temperature=1017.983   |
 | Etotal =925.684    grad(E)=97.174     E(BOND)=296.553    E(ANGL)=405.839    |
 | E(IMPR)=104.789    E(VDW )=17.566     E(CDIH)=81.260     E(NOE )=19.677     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1750.351        E(kin)=800.908       temperature=998.849    |
 | Etotal =949.443    grad(E)=101.259    E(BOND)=285.357    E(ANGL)=446.140    |
 | E(IMPR)=101.273    E(VDW )=18.529     E(CDIH)=83.566     E(NOE )=14.579     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1764.526        E(kin)=821.679       temperature=1024.753   |
 | Etotal =942.847    grad(E)=100.583    E(BOND)=269.055    E(ANGL)=425.804    |
 | E(IMPR)=125.392    E(VDW )=19.077     E(CDIH)=75.735     E(NOE )=27.784     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1767.168        E(kin)=771.029       temperature=961.585    |
 | Etotal =996.139    grad(E)=105.357    E(BOND)=329.017    E(ANGL)=409.996    |
 | E(IMPR)=137.860    E(VDW )=19.472     E(CDIH)=78.698     E(NOE )=21.096     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1753.363        E(kin)=821.459       temperature=1024.479   |
 | Etotal =931.904    grad(E)=101.096    E(BOND)=323.291    E(ANGL)=383.767    |
 | E(IMPR)=108.456    E(VDW )=18.703     E(CDIH)=78.661     E(NOE )=19.026     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1758.215        E(kin)=827.205       temperature=1031.645   |
 | Etotal =931.010    grad(E)=102.921    E(BOND)=311.558    E(ANGL)=413.909    |
 | E(IMPR)=101.448    E(VDW )=17.359     E(CDIH)=75.706     E(NOE )=11.030     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1751.546        E(kin)=771.042       temperature=961.601    |
 | Etotal =980.504    grad(E)=102.624    E(BOND)=305.588    E(ANGL)=431.132    |
 | E(IMPR)=123.677    E(VDW )=15.918     E(CDIH)=90.171     E(NOE )=14.018     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1774.062        E(kin)=812.622       temperature=1013.457   |
 | Etotal =961.439    grad(E)=102.537    E(BOND)=328.295    E(ANGL)=399.358    |
 | E(IMPR)=114.166    E(VDW )=15.046     E(CDIH)=86.174     E(NOE )=18.400     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1753.274        E(kin)=807.536       temperature=1007.115   |
 | Etotal =945.738    grad(E)=100.825    E(BOND)=312.054    E(ANGL)=403.083    |
 | E(IMPR)=109.539    E(VDW )=15.166     E(CDIH)=85.254     E(NOE )=20.642     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1761.608        E(kin)=828.535       temperature=1033.303   |
 | Etotal =933.073    grad(E)=98.038     E(BOND)=303.212    E(ANGL)=437.758    |
 | E(IMPR)=89.516     E(VDW )=15.984     E(CDIH)=71.118     E(NOE )=15.486     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1791.618        E(kin)=820.977       temperature=1023.877   |
 | Etotal =970.641    grad(E)=101.601    E(BOND)=297.704    E(ANGL)=449.356    |
 | E(IMPR)=108.164    E(VDW )=16.098     E(CDIH)=71.169     E(NOE )=28.151     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1760.258        E(kin)=816.273       temperature=1018.011   |
 | Etotal =943.984    grad(E)=98.450     E(BOND)=309.611    E(ANGL)=424.785    |
 | E(IMPR)=97.936     E(VDW )=16.109     E(CDIH)=76.075     E(NOE )=19.468     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1748.414        E(kin)=774.232       temperature=965.579    |
 | Etotal =974.182    grad(E)=100.257    E(BOND)=275.002    E(ANGL)=493.568    |
 | E(IMPR)=94.617     E(VDW )=16.331     E(CDIH)=75.530     E(NOE )=19.133     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1754.539        E(kin)=790.089       temperature=985.355    |
 | Etotal =964.450    grad(E)=100.608    E(BOND)=305.308    E(ANGL)=429.833    |
 | E(IMPR)=112.940    E(VDW )=16.280     E(CDIH)=69.906     E(NOE )=30.182     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1756.571        E(kin)=837.411       temperature=1044.372   |
 | Etotal =919.161    grad(E)=97.562     E(BOND)=286.077    E(ANGL)=428.274    |
 | E(IMPR)=96.676     E(VDW )=18.803     E(CDIH)=69.961     E(NOE )=19.370     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1768.878        E(kin)=815.912       temperature=1017.560   |
 | Etotal =952.967    grad(E)=102.593    E(BOND)=279.153    E(ANGL)=427.012    |
 | E(IMPR)=133.098    E(VDW )=20.960     E(CDIH)=72.470     E(NOE )=20.273     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1755.732        E(kin)=788.851       temperature=983.811    |
 | Etotal =966.882    grad(E)=103.218    E(BOND)=316.926    E(ANGL)=414.978    |
 | E(IMPR)=114.800    E(VDW )=23.177     E(CDIH)=71.112     E(NOE )=25.890     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1758.362        E(kin)=769.080       temperature=959.154    |
 | Etotal =989.282    grad(E)=104.986    E(BOND)=312.078    E(ANGL)=435.594    |
 | E(IMPR)=115.578    E(VDW )=24.838     E(CDIH)=78.923     E(NOE )=22.271     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1754.219        E(kin)=803.888       temperature=1002.564   |
 | Etotal =950.331    grad(E)=100.982    E(BOND)=314.896    E(ANGL)=387.067    |
 | E(IMPR)=117.438    E(VDW )=23.906     E(CDIH)=82.065     E(NOE )=24.958     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1733.478        E(kin)=846.548       temperature=1055.768   |
 | Etotal =886.930    grad(E)=93.546     E(BOND)=278.155    E(ANGL)=389.336    |
 | E(IMPR)=106.984    E(VDW )=22.419     E(CDIH)=76.122     E(NOE )=13.915     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1749.709        E(kin)=843.034       temperature=1051.385   |
 | Etotal =906.676    grad(E)=99.547     E(BOND)=279.825    E(ANGL)=414.327    |
 | E(IMPR)=113.310    E(VDW )=20.027     E(CDIH)=67.236     E(NOE )=11.951     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1739.364        E(kin)=811.039       temperature=1011.483   |
 | Etotal =928.325    grad(E)=99.653     E(BOND)=299.035    E(ANGL)=408.781    |
 | E(IMPR)=108.382    E(VDW )=18.537     E(CDIH)=65.819     E(NOE )=27.771     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1739.683        E(kin)=823.475       temperature=1026.993   |
 | Etotal =916.208    grad(E)=100.349    E(BOND)=291.971    E(ANGL)=411.235    |
 | E(IMPR)=110.788    E(VDW )=18.964     E(CDIH)=65.031     E(NOE )=18.219     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1721.378        E(kin)=807.700       temperature=1007.319   |
 | Etotal =913.678    grad(E)=97.631     E(BOND)=301.562    E(ANGL)=403.925    |
 | E(IMPR)=107.313    E(VDW )=19.840     E(CDIH)=66.759     E(NOE )=14.279     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1729.866        E(kin)=811.316       temperature=1011.829   |
 | Etotal =918.550    grad(E)=98.565     E(BOND)=300.028    E(ANGL)=408.098    |
 | E(IMPR)=101.458    E(VDW )=21.249     E(CDIH)=65.540     E(NOE )=22.178     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1748.172        E(kin)=817.769       temperature=1019.876   |
 | Etotal =930.403    grad(E)=98.515     E(BOND)=298.261    E(ANGL)=404.492    |
 | E(IMPR)=129.551    E(VDW )=20.777     E(CDIH)=59.954     E(NOE )=17.368     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1731.361        E(kin)=780.023       temperature=972.801    |
 | Etotal =951.339    grad(E)=102.131    E(BOND)=277.745    E(ANGL)=457.002    |
 | E(IMPR)=100.795    E(VDW )=20.182     E(CDIH)=63.023     E(NOE )=32.591     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1745.704        E(kin)=792.789       temperature=988.723    |
 | Etotal =952.915    grad(E)=100.552    E(BOND)=314.487    E(ANGL)=427.332    |
 | E(IMPR)=103.987    E(VDW )=20.949     E(CDIH)=67.726     E(NOE )=18.434     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1741.569        E(kin)=834.129       temperature=1040.280   |
 | Etotal =907.440    grad(E)=99.969     E(BOND)=290.732    E(ANGL)=381.397    |
 | E(IMPR)=124.253    E(VDW )=22.670     E(CDIH)=59.419     E(NOE )=28.970     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1732.800        E(kin)=795.594       temperature=992.220    |
 | Etotal =937.207    grad(E)=97.779     E(BOND)=337.811    E(ANGL)=395.825    |
 | E(IMPR)=100.842    E(VDW )=21.414     E(CDIH)=61.107     E(NOE )=20.208     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1732.141        E(kin)=802.558       temperature=1000.907   |
 | Etotal =929.582    grad(E)=99.226     E(BOND)=302.747    E(ANGL)=396.924    |
 | E(IMPR)=137.134    E(VDW )=20.953     E(CDIH)=55.217     E(NOE )=16.607     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1705.183        E(kin)=783.263       temperature=976.842    |
 | Etotal =921.920    grad(E)=96.889     E(BOND)=318.204    E(ANGL)=395.256    |
 | E(IMPR)=106.041    E(VDW )=20.051     E(CDIH)=52.882     E(NOE )=29.487     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1709.514        E(kin)=805.893       temperature=1005.065   |
 | Etotal =903.621    grad(E)=95.003     E(BOND)=286.467    E(ANGL)=398.597    |
 | E(IMPR)=115.142    E(VDW )=19.709     E(CDIH)=53.530     E(NOE )=30.176     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1727.589        E(kin)=796.362       temperature=993.178    |
 | Etotal =931.227    grad(E)=99.868     E(BOND)=321.769    E(ANGL)=410.394    |
 | E(IMPR)=97.537     E(VDW )=18.973     E(CDIH)=51.566     E(NOE )=30.989     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1713.930        E(kin)=771.509       temperature=962.183    |
 | Etotal =942.421    grad(E)=98.588     E(BOND)=310.542    E(ANGL)=426.017    |
 | E(IMPR)=111.372    E(VDW )=19.821     E(CDIH)=52.960     E(NOE )=21.709     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1728.111        E(kin)=798.477       temperature=995.817    |
 | Etotal =929.633    grad(E)=101.020    E(BOND)=319.452    E(ANGL)=400.942    |
 | E(IMPR)=104.205    E(VDW )=19.273     E(CDIH)=58.435     E(NOE )=27.327     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1712.744        E(kin)=798.324       temperature=995.626    |
 | Etotal =914.420    grad(E)=96.230     E(BOND)=289.005    E(ANGL)=412.277    |
 | E(IMPR)=112.848    E(VDW )=18.845     E(CDIH)=53.256     E(NOE )=28.189     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1690.733        E(kin)=763.877       temperature=952.666    |
 | Etotal =926.856    grad(E)=97.561     E(BOND)=295.785    E(ANGL)=426.013    |
 | E(IMPR)=113.369    E(VDW )=19.745     E(CDIH)=51.107     E(NOE )=20.836     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1683.778        E(kin)=785.713       temperature=979.898    |
 | Etotal =898.065    grad(E)=97.681     E(BOND)=303.784    E(ANGL)=402.028    |
 | E(IMPR)=102.113    E(VDW )=20.598     E(CDIH)=47.694     E(NOE )=21.849     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1699.385        E(kin)=811.581       temperature=1012.159   |
 | Etotal =887.804    grad(E)=96.521     E(BOND)=262.663    E(ANGL)=414.466    |
 | E(IMPR)=116.495    E(VDW )=21.280     E(CDIH)=45.246     E(NOE )=27.654     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1686.947        E(kin)=834.754       temperature=1041.060   |
 | Etotal =852.193    grad(E)=93.772     E(BOND)=227.944    E(ANGL)=421.488    |
 | E(IMPR)=110.095    E(VDW )=19.973     E(CDIH)=46.422     E(NOE )=26.271     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1685.349        E(kin)=824.563       temperature=1028.349   |
 | Etotal =860.787    grad(E)=98.408     E(BOND)=269.789    E(ANGL)=411.523    |
 | E(IMPR)=92.665     E(VDW )=19.223     E(CDIH)=50.644     E(NOE )=16.942     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1678.409        E(kin)=825.179       temperature=1029.118   |
 | Etotal =853.230    grad(E)=93.756     E(BOND)=303.031    E(ANGL)=348.183    |
 | E(IMPR)=108.503    E(VDW )=18.480     E(CDIH)=48.706     E(NOE )=26.327     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1685.599        E(kin)=810.848       temperature=1011.245   |
 | Etotal =874.751    grad(E)=96.427     E(BOND)=316.913    E(ANGL)=376.975    |
 | E(IMPR)=105.581    E(VDW )=16.807     E(CDIH)=44.325     E(NOE )=14.150     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1673.240        E(kin)=809.108       temperature=1009.075   |
 | Etotal =864.132    grad(E)=95.341     E(BOND)=322.133    E(ANGL)=359.002    |
 | E(IMPR)=101.256    E(VDW )=15.096     E(CDIH)=43.523     E(NOE )=23.122     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1693.303        E(kin)=814.815       temperature=1016.192   |
 | Etotal =878.488    grad(E)=97.179     E(BOND)=251.912    E(ANGL)=442.858    |
 | E(IMPR)=106.569    E(VDW )=14.820     E(CDIH)=40.805     E(NOE )=21.524     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1679.202        E(kin)=797.093       temperature=994.091    |
 | Etotal =882.109    grad(E)=92.449     E(BOND)=361.492    E(ANGL)=358.435    |
 | E(IMPR)=77.482     E(VDW )=14.768     E(CDIH)=46.394     E(NOE )=23.538     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1696.396        E(kin)=811.829       temperature=1012.469   |
 | Etotal =884.566    grad(E)=93.946     E(BOND)=298.960    E(ANGL)=393.411    |
 | E(IMPR)=107.734    E(VDW )=13.747     E(CDIH)=44.500     E(NOE )=26.214     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1694.759        E(kin)=780.749       temperature=973.706    |
 | Etotal =914.011    grad(E)=98.501     E(BOND)=320.309    E(ANGL)=416.414    |
 | E(IMPR)=96.144     E(VDW )=13.666     E(CDIH)=47.677     E(NOE )=19.801     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1699.591        E(kin)=859.883       temperature=1072.399   |
 | Etotal =839.708    grad(E)=92.628     E(BOND)=285.773    E(ANGL)=342.987    |
 | E(IMPR)=119.037    E(VDW )=14.750     E(CDIH)=55.617     E(NOE )=21.544     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1721.096        E(kin)=856.501       temperature=1068.181   |
 | Etotal =864.595    grad(E)=98.802     E(BOND)=259.596    E(ANGL)=396.910    |
 | E(IMPR)=116.493    E(VDW )=14.548     E(CDIH)=63.135     E(NOE )=13.913     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1713.981        E(kin)=804.544       temperature=1003.382   |
 | Etotal =909.437    grad(E)=98.063     E(BOND)=334.907    E(ANGL)=389.531    |
 | E(IMPR)=97.347     E(VDW )=14.117     E(CDIH)=60.474     E(NOE )=13.062     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1703.161        E(kin)=783.664       temperature=977.342    |
 | Etotal =919.497    grad(E)=96.303     E(BOND)=316.604    E(ANGL)=402.259    |
 | E(IMPR)=110.037    E(VDW )=14.717     E(CDIH)=53.992     E(NOE )=21.887     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1697.050        E(kin)=826.243       temperature=1030.445   |
 | Etotal =870.807    grad(E)=96.495     E(BOND)=255.810    E(ANGL)=435.243    |
 | E(IMPR)=97.101     E(VDW )=14.347     E(CDIH)=46.202     E(NOE )=22.104     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1664.979        E(kin)=843.952       temperature=1052.530   |
 | Etotal =821.028    grad(E)=89.474     E(BOND)=293.005    E(ANGL)=356.505    |
 | E(IMPR)=96.007     E(VDW )=14.145     E(CDIH)=48.431     E(NOE )=12.935     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1684.939        E(kin)=809.430       temperature=1009.477   |
 | Etotal =875.509    grad(E)=99.908     E(BOND)=263.542    E(ANGL)=415.723    |
 | E(IMPR)=108.506    E(VDW )=14.322     E(CDIH)=53.159     E(NOE )=20.257     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1692.090        E(kin)=770.833       temperature=961.340    |
 | Etotal =921.257    grad(E)=97.468     E(BOND)=308.356    E(ANGL)=415.692    |
 | E(IMPR)=98.709     E(VDW )=14.360     E(CDIH)=54.912     E(NOE )=29.228     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1721.755        E(kin)=802.499       temperature=1000.833   |
 | Etotal =919.255    grad(E)=96.889     E(BOND)=287.029    E(ANGL)=389.233    |
 | E(IMPR)=127.343    E(VDW )=13.472     E(CDIH)=58.939     E(NOE )=43.238     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1720.714        E(kin)=822.355       temperature=1025.596   |
 | Etotal =898.359    grad(E)=97.357     E(BOND)=316.279    E(ANGL)=369.517    |
 | E(IMPR)=113.746    E(VDW )=13.396     E(CDIH)=63.785     E(NOE )=21.636     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1711.429        E(kin)=812.363       temperature=1013.134   |
 | Etotal =899.067    grad(E)=99.583     E(BOND)=268.694    E(ANGL)=426.720    |
 | E(IMPR)=106.814    E(VDW )=13.347     E(CDIH)=64.429     E(NOE )=19.062     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1708.686        E(kin)=813.328       temperature=1014.337   |
 | Etotal =895.358    grad(E)=94.679     E(BOND)=291.812    E(ANGL)=427.009    |
 | E(IMPR)=89.204     E(VDW )=14.774     E(CDIH)=61.452     E(NOE )=11.107     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1730.416        E(kin)=770.568       temperature=961.009    |
 | Etotal =959.849    grad(E)=100.771    E(BOND)=305.833    E(ANGL)=451.419    |
 | E(IMPR)=105.170    E(VDW )=14.737     E(CDIH)=59.119     E(NOE )=23.570     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1720.972        E(kin)=782.789       temperature=976.251    |
 | Etotal =938.183    grad(E)=99.839     E(BOND)=322.488    E(ANGL)=416.518    |
 | E(IMPR)=100.721    E(VDW )=16.174     E(CDIH)=58.464     E(NOE )=23.818     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1707.679        E(kin)=783.263       temperature=976.842    |
 | Etotal =924.416    grad(E)=96.913     E(BOND)=280.587    E(ANGL)=434.794    |
 | E(IMPR)=110.844    E(VDW )=14.933     E(CDIH)=62.656     E(NOE )=20.600     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1691.791        E(kin)=824.377       temperature=1028.118   |
 | Etotal =867.414    grad(E)=93.172     E(BOND)=296.280    E(ANGL)=387.468    |
 | E(IMPR)=87.944     E(VDW )=13.618     E(CDIH)=65.072     E(NOE )=17.033     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1718.872        E(kin)=797.121       temperature=994.126    |
 | Etotal =921.751    grad(E)=96.886     E(BOND)=306.520    E(ANGL)=417.338    |
 | E(IMPR)=98.964     E(VDW )=14.452     E(CDIH)=61.477     E(NOE )=23.001     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1716.646        E(kin)=835.545       temperature=1042.046   |
 | Etotal =881.101    grad(E)=94.425     E(BOND)=307.724    E(ANGL)=381.333    |
 | E(IMPR)=98.646     E(VDW )=15.516     E(CDIH)=57.417     E(NOE )=20.465     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1714.535        E(kin)=834.063       temperature=1040.197   |
 | Etotal =880.472    grad(E)=96.773     E(BOND)=296.806    E(ANGL)=372.795    |
 | E(IMPR)=118.212    E(VDW )=15.764     E(CDIH)=54.109     E(NOE )=22.787     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1716.376        E(kin)=820.559       temperature=1023.356   |
 | Etotal =895.817    grad(E)=97.596     E(BOND)=330.209    E(ANGL)=336.072    |
 | E(IMPR)=132.867    E(VDW )=14.959     E(CDIH)=59.606     E(NOE )=22.104     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3971.269        E(kin)=789.375       temperature=984.465    |
 | Etotal =3181.894   grad(E)=110.598    E(BOND)=277.119    E(ANGL)=423.071    |
 | E(IMPR)=117.031    E(VDW )=9.459      E(CDIH)=2334.905   E(NOE )=20.309     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1345.106        E(kin)=772.687       temperature=963.653    |
 | Etotal =572.419    grad(E)=52.023     E(BOND)=106.379    E(ANGL)=268.857    |
 | E(IMPR)=50.946     E(VDW )=23.845     E(CDIH)=61.449     E(NOE )=60.942     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01437     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1353.838        E(kin)=772.687       temperature=963.653    |
 | Etotal =581.150    grad(E)=52.023     E(BOND)=106.379    E(ANGL)=268.857    |
 | E(IMPR)=50.946     E(VDW )=32.577     E(CDIH)=61.449     E(NOE )=60.942     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1506.347        E(kin)=698.972       temperature=871.719    |
 | Etotal =807.375    grad(E)=59.715     E(BOND)=153.658    E(ANGL)=308.258    |
 | E(IMPR)=73.868     E(VDW )=43.621     E(CDIH)=159.233    E(NOE )=68.737     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968577     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1522.537        E(kin)=698.972       temperature=871.719    |
 | Etotal =823.565    grad(E)=59.712     E(BOND)=153.658    E(ANGL)=308.258    |
 | E(IMPR)=73.868     E(VDW )=59.811     E(CDIH)=159.233    E(NOE )=68.737     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1300.471        E(kin)=641.590       temperature=800.155    |
 | Etotal =658.881    grad(E)=58.503     E(BOND)=147.612    E(ANGL)=300.435    |
 | E(IMPR)=49.335     E(VDW )=27.420     E(CDIH)=91.437     E(NOE )=42.642     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.941359     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1309.933        E(kin)=641.590       temperature=800.155    |
 | Etotal =668.344    grad(E)=58.504     E(BOND)=147.612    E(ANGL)=300.435    |
 | E(IMPR)=49.335     E(VDW )=36.882     E(CDIH)=91.437     E(NOE )=42.642     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1356.817        E(kin)=634.493       temperature=791.304    |
 | Etotal =722.324    grad(E)=60.273     E(BOND)=196.964    E(ANGL)=298.099    |
 | E(IMPR)=65.191     E(VDW )=30.225     E(CDIH)=74.432     E(NOE )=57.412     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989130     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1367.162        E(kin)=634.493       temperature=791.304    |
 | Etotal =732.669    grad(E)=60.278     E(BOND)=196.964    E(ANGL)=298.099    |
 | E(IMPR)=65.191     E(VDW )=40.571     E(CDIH)=74.432     E(NOE )=57.412     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1219.766        E(kin)=578.843       temperature=721.902    |
 | Etotal =640.923    grad(E)=60.688     E(BOND)=163.635    E(ANGL)=295.111    |
 | E(IMPR)=70.447     E(VDW )=30.495     E(CDIH)=19.666     E(NOE )=61.568     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.962535     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1229.716        E(kin)=578.843       temperature=721.902    |
 | Etotal =650.873    grad(E)=60.694     E(BOND)=163.635    E(ANGL)=295.111    |
 | E(IMPR)=70.447     E(VDW )=40.444     E(CDIH)=19.666     E(NOE )=61.568     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1125.099        E(kin)=553.534       temperature=690.337    |
 | Etotal =571.565    grad(E)=61.513     E(BOND)=145.185    E(ANGL)=277.559    |
 | E(IMPR)=62.829     E(VDW )=21.287     E(CDIH)=32.033     E(NOE )=32.672     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986195     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1131.300        E(kin)=553.534       temperature=690.337    |
 | Etotal =577.766    grad(E)=61.522     E(BOND)=145.185    E(ANGL)=277.559    |
 | E(IMPR)=62.829     E(VDW )=27.488     E(CDIH)=32.033     E(NOE )=32.672     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1111.481        E(kin)=543.577       temperature=677.919    |
 | Etotal =567.904    grad(E)=59.714     E(BOND)=143.999    E(ANGL)=244.296    |
 | E(IMPR)=62.431     E(VDW )=32.166     E(CDIH)=47.684     E(NOE )=37.328     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04295     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1121.057        E(kin)=543.577       temperature=677.919    |
 | Etotal =577.480    grad(E)=59.717     E(BOND)=143.999    E(ANGL)=244.296    |
 | E(IMPR)=62.431     E(VDW )=41.742     E(CDIH)=47.684     E(NOE )=37.328     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1015.604        E(kin)=485.221       temperature=605.141    |
 | Etotal =530.383    grad(E)=60.925     E(BOND)=133.378    E(ANGL)=221.995    |
 | E(IMPR)=50.552     E(VDW )=29.681     E(CDIH)=28.560     E(NOE )=66.216     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00857     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1023.798        E(kin)=485.221       temperature=605.141    |
 | Etotal =538.577    grad(E)=60.921     E(BOND)=133.378    E(ANGL)=221.995    |
 | E(IMPR)=50.552     E(VDW )=37.876     E(CDIH)=28.560     E(NOE )=66.216     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=978.417         E(kin)=422.116       temperature=526.439    |
 | Etotal =556.301    grad(E)=60.877     E(BOND)=143.694    E(ANGL)=224.534    |
 | E(IMPR)=62.026     E(VDW )=29.594     E(CDIH)=33.166     E(NOE )=63.287     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.957162     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=986.265         E(kin)=422.116       temperature=526.439    |
 | Etotal =564.150    grad(E)=60.893     E(BOND)=143.694    E(ANGL)=224.534    |
 | E(IMPR)=62.026     E(VDW )=37.442     E(CDIH)=33.166     E(NOE )=63.287     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=896.824         E(kin)=425.046       temperature=530.094    |
 | Etotal =471.778    grad(E)=55.522     E(BOND)=102.050    E(ANGL)=195.597    |
 | E(IMPR)=56.537     E(VDW )=31.494     E(CDIH)=25.323     E(NOE )=60.778     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06019     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=904.888         E(kin)=425.046       temperature=530.094    |
 | Etotal =479.842    grad(E)=55.522     E(BOND)=102.050    E(ANGL)=195.597    |
 | E(IMPR)=56.537     E(VDW )=39.558     E(CDIH)=25.323     E(NOE )=60.778     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=826.441         E(kin)=369.390       temperature=460.682    |
 | Etotal =457.052    grad(E)=54.630     E(BOND)=120.399    E(ANGL)=193.672    |
 | E(IMPR)=44.921     E(VDW )=30.160     E(CDIH)=25.529     E(NOE )=42.371     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02374     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=832.552         E(kin)=369.390       temperature=460.682    |
 | Etotal =463.162    grad(E)=54.610     E(BOND)=120.399    E(ANGL)=193.672    |
 | E(IMPR)=44.921     E(VDW )=36.270     E(CDIH)=25.529     E(NOE )=42.371     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=756.534         E(kin)=317.862       temperature=396.420    |
 | Etotal =438.672    grad(E)=53.826     E(BOND)=100.509    E(ANGL)=173.229    |
 | E(IMPR)=40.503     E(VDW )=30.573     E(CDIH)=19.930     E(NOE )=73.928     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991050     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=761.856         E(kin)=317.862       temperature=396.420    |
 | Etotal =443.994    grad(E)=53.838     E(BOND)=100.509    E(ANGL)=173.229    |
 | E(IMPR)=40.503     E(VDW )=35.894     E(CDIH)=19.930     E(NOE )=73.928     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=666.890         E(kin)=267.925       temperature=334.141    |
 | Etotal =398.965    grad(E)=51.014     E(BOND)=114.062    E(ANGL)=149.036    |
 | E(IMPR)=32.161     E(VDW )=29.519     E(CDIH)=12.964     E(NOE )=61.222     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.954688     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=671.106         E(kin)=267.925       temperature=334.141    |
 | Etotal =403.182    grad(E)=51.026     E(BOND)=114.062    E(ANGL)=149.036    |
 | E(IMPR)=32.161     E(VDW )=33.736     E(CDIH)=12.964     E(NOE )=61.222     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=580.247         E(kin)=238.614       temperature=297.587    |
 | Etotal =341.632    grad(E)=49.514     E(BOND)=86.376     E(ANGL)=125.402    |
 | E(IMPR)=31.475     E(VDW )=20.572     E(CDIH)=12.804     E(NOE )=65.004     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991956     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=581.076         E(kin)=238.614       temperature=297.587    |
 | Etotal =342.462    grad(E)=49.515     E(BOND)=86.376     E(ANGL)=125.402    |
 | E(IMPR)=31.475     E(VDW )=21.402     E(CDIH)=12.804     E(NOE )=65.004     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=509.673         E(kin)=205.665       temperature=256.494    |
 | Etotal =304.009    grad(E)=43.216     E(BOND)=68.454     E(ANGL)=117.956    |
 | E(IMPR)=24.300     E(VDW )=13.698     E(CDIH)=9.023      E(NOE )=70.577     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02597     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=508.852         E(kin)=205.665       temperature=256.494    |
 | Etotal =303.187    grad(E)=43.239     E(BOND)=68.454     E(ANGL)=117.956    |
 | E(IMPR)=24.300     E(VDW )=12.877     E(CDIH)=9.023      E(NOE )=70.577     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=429.017         E(kin)=157.188       temperature=196.036    |
 | Etotal =271.830    grad(E)=43.309     E(BOND)=62.081     E(ANGL)=96.512     |
 | E(IMPR)=25.306     E(VDW )=16.771     E(CDIH)=16.147     E(NOE )=55.013     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.980180     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=427.244         E(kin)=157.188       temperature=196.036    |
 | Etotal =270.056    grad(E)=43.281     E(BOND)=62.081     E(ANGL)=96.512     |
 | E(IMPR)=25.306     E(VDW )=14.998     E(CDIH)=16.147     E(NOE )=55.013     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=347.118         E(kin)=115.738       temperature=144.342    |
 | Etotal =231.380    grad(E)=38.026     E(BOND)=50.139     E(ANGL)=78.943     |
 | E(IMPR)=17.847     E(VDW )=7.853      E(CDIH)=15.214     E(NOE )=61.384     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.962279     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=345.816         E(kin)=115.738       temperature=144.342    |
 | Etotal =230.078    grad(E)=38.072     E(BOND)=50.139     E(ANGL)=78.943     |
 | E(IMPR)=17.847     E(VDW )=6.551      E(CDIH)=15.214     E(NOE )=61.384     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=254.966         E(kin)=78.749        temperature=98.212     |
 | Etotal =176.217    grad(E)=30.270     E(BOND)=27.314     E(ANGL)=60.286     |
 | E(IMPR)=13.471     E(VDW )=5.581      E(CDIH)=13.315     E(NOE )=56.249     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982115     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =132.413    grad(E)=3.822      E(BOND)=5.156      E(ANGL)=22.971     |
 | E(IMPR)=3.886      E(VDW )=33.028     E(CDIH)=13.208     E(NOE )=54.165     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.449    grad(E)=2.115      E(BOND)=4.806      E(ANGL)=24.399     |
 | E(IMPR)=3.538      E(VDW )=24.456     E(CDIH)=13.594     E(NOE )=54.655     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0001 -----------------------
 | Etotal =123.060    grad(E)=1.587      E(BOND)=5.143      E(ANGL)=23.759     |
 | E(IMPR)=3.194      E(VDW )=22.972     E(CDIH)=13.498     E(NOE )=54.493     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.019    grad(E)=1.429      E(BOND)=4.458      E(ANGL)=22.651     |
 | E(IMPR)=2.912      E(VDW )=22.411     E(CDIH)=13.218     E(NOE )=55.369     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.677    grad(E)=1.134      E(BOND)=4.068      E(ANGL)=21.456     |
 | E(IMPR)=2.842      E(VDW )=21.526     E(CDIH)=13.045     E(NOE )=56.739     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.723    grad(E)=0.892      E(BOND)=4.226      E(ANGL)=21.221     |
 | E(IMPR)=2.908      E(VDW )=20.656     E(CDIH)=12.856     E(NOE )=56.856     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.777    grad(E)=1.231      E(BOND)=4.183      E(ANGL)=21.356     |
 | E(IMPR)=2.890      E(VDW )=19.734     E(CDIH)=12.748     E(NOE )=56.868     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.713    grad(E)=0.930      E(BOND)=3.995      E(ANGL)=21.580     |
 | E(IMPR)=2.934      E(VDW )=18.567     E(CDIH)=12.454     E(NOE )=57.183     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.180    grad(E)=0.671      E(BOND)=4.015      E(ANGL)=21.311     |
 | E(IMPR)=2.930      E(VDW )=18.548     E(CDIH)=12.406     E(NOE )=56.969     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.818    grad(E)=0.777      E(BOND)=4.128      E(ANGL)=21.264     |
 | E(IMPR)=2.933      E(VDW )=18.386     E(CDIH)=12.540     E(NOE )=56.567     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.038    grad(E)=1.075      E(BOND)=3.970      E(ANGL)=21.249     |
 | E(IMPR)=2.968      E(VDW )=18.017     E(CDIH)=12.661     E(NOE )=56.173     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.483    grad(E)=0.791      E(BOND)=3.843      E(ANGL)=21.160     |
 | E(IMPR)=3.038      E(VDW )=17.677     E(CDIH)=12.698     E(NOE )=56.065     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.953    grad(E)=0.631      E(BOND)=3.859      E(ANGL)=20.987     |
 | E(IMPR)=2.931      E(VDW )=17.287     E(CDIH)=12.391     E(NOE )=56.498     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.540    grad(E)=0.466      E(BOND)=3.826      E(ANGL)=20.957     |
 | E(IMPR)=2.927      E(VDW )=16.986     E(CDIH)=12.207     E(NOE )=56.638     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.210    grad(E)=0.599      E(BOND)=3.894      E(ANGL)=20.834     |
 | E(IMPR)=2.941      E(VDW )=17.134     E(CDIH)=12.320     E(NOE )=56.089     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.910    grad(E)=0.697      E(BOND)=3.865      E(ANGL)=20.578     |
 | E(IMPR)=2.980      E(VDW )=17.246     E(CDIH)=12.502     E(NOE )=55.739     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.541    grad(E)=0.599      E(BOND)=3.810      E(ANGL)=20.281     |
 | E(IMPR)=2.941      E(VDW )=17.153     E(CDIH)=12.367     E(NOE )=55.990     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.279    grad(E)=0.366      E(BOND)=3.808      E(ANGL)=20.373     |
 | E(IMPR)=2.870      E(VDW )=16.905     E(CDIH)=12.108     E(NOE )=56.215     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.197    grad(E)=0.284      E(BOND)=3.837      E(ANGL)=20.238     |
 | E(IMPR)=2.897      E(VDW )=16.985     E(CDIH)=12.090     E(NOE )=56.150     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.105    grad(E)=0.282      E(BOND)=3.887      E(ANGL)=20.189     |
 | E(IMPR)=2.884      E(VDW )=16.880     E(CDIH)=12.091     E(NOE )=56.174     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.029    grad(E)=0.263      E(BOND)=3.855      E(ANGL)=20.070     |
 | E(IMPR)=2.847      E(VDW )=16.919     E(CDIH)=11.988     E(NOE )=56.351     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.946    grad(E)=0.285      E(BOND)=3.761      E(ANGL)=20.068     |
 | E(IMPR)=2.815      E(VDW )=16.843     E(CDIH)=11.936     E(NOE )=56.524     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.886    grad(E)=0.275      E(BOND)=3.736      E(ANGL)=20.025     |
 | E(IMPR)=2.840      E(VDW )=16.729     E(CDIH)=11.952     E(NOE )=56.604     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.800    grad(E)=0.288      E(BOND)=3.701      E(ANGL)=20.002     |
 | E(IMPR)=2.874      E(VDW )=16.834     E(CDIH)=11.851     E(NOE )=56.537     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.734    grad(E)=0.245      E(BOND)=3.665      E(ANGL)=19.954     |
 | E(IMPR)=2.882      E(VDW )=16.868     E(CDIH)=11.691     E(NOE )=56.673     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.661    grad(E)=0.265      E(BOND)=3.690      E(ANGL)=20.081     |
 | E(IMPR)=2.888      E(VDW )=16.651     E(CDIH)=11.789     E(NOE )=56.563     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.601    grad(E)=0.286      E(BOND)=3.719      E(ANGL)=20.140     |
 | E(IMPR)=2.879      E(VDW )=16.621     E(CDIH)=11.825     E(NOE )=56.417     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.532    grad(E)=0.235      E(BOND)=3.727      E(ANGL)=19.994     |
 | E(IMPR)=2.895      E(VDW )=16.671     E(CDIH)=11.767     E(NOE )=56.479     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.464    grad(E)=0.364      E(BOND)=3.733      E(ANGL)=19.979     |
 | E(IMPR)=2.936      E(VDW )=16.609     E(CDIH)=11.704     E(NOE )=56.503     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.366    grad(E)=0.262      E(BOND)=3.713      E(ANGL)=20.077     |
 | E(IMPR)=2.961      E(VDW )=16.485     E(CDIH)=11.674     E(NOE )=56.457     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.310    grad(E)=0.241      E(BOND)=3.757      E(ANGL)=20.203     |
 | E(IMPR)=2.991      E(VDW )=16.380     E(CDIH)=11.766     E(NOE )=56.214     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.245    grad(E)=0.419      E(BOND)=3.714      E(ANGL)=20.099     |
 | E(IMPR)=3.034      E(VDW )=16.432     E(CDIH)=11.831     E(NOE )=56.135     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.093    grad(E)=0.517      E(BOND)=3.754      E(ANGL)=19.901     |
 | E(IMPR)=3.031      E(VDW )=16.393     E(CDIH)=11.937     E(NOE )=56.076     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.857    grad(E)=0.529      E(BOND)=3.785      E(ANGL)=19.950     |
 | E(IMPR)=3.059      E(VDW )=16.289     E(CDIH)=12.008     E(NOE )=55.766     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.649    grad(E)=0.458      E(BOND)=3.787      E(ANGL)=20.067     |
 | E(IMPR)=3.078      E(VDW )=15.976     E(CDIH)=12.129     E(NOE )=55.612     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.484    grad(E)=0.376      E(BOND)=3.759      E(ANGL)=20.143     |
 | E(IMPR)=3.111      E(VDW )=15.892     E(CDIH)=12.127     E(NOE )=55.451     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.363    grad(E)=0.370      E(BOND)=3.753      E(ANGL)=20.047     |
 | E(IMPR)=3.130      E(VDW )=15.935     E(CDIH)=12.087     E(NOE )=55.410     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.249    grad(E)=0.493      E(BOND)=3.707      E(ANGL)=20.295     |
 | E(IMPR)=3.091      E(VDW )=15.765     E(CDIH)=11.993     E(NOE )=55.398     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.164    grad(E)=0.267      E(BOND)=3.705      E(ANGL)=20.424     |
 | E(IMPR)=3.112      E(VDW )=15.771     E(CDIH)=11.872     E(NOE )=55.280     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.100    grad(E)=0.200      E(BOND)=3.704      E(ANGL)=20.313     |
 | E(IMPR)=3.140      E(VDW )=15.750     E(CDIH)=11.869     E(NOE )=55.324     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.069 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.069  E(NOE)=  40.933

 NOEPRI: RMS diff. =   0.082,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.082,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.821253E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.528  Energy=    0.013 C=    1.000 Equil=  -70.065 Delta=   -6.537
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.942  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.820
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.849
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.84907     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.369041E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.519
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.518536     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.380
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.379701     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_84.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_84.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    85.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  131360594.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.01692     -0.08906      0.28267
         ang. mom. [amu A/ps]  :  35723.72712 -28062.77767 -71706.68337
         kin. ener. [Kcal/mol] :      2.83273
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1576.263        E(kin)=796.735       temperature=993.644    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1918.949        E(kin)=790.093       temperature=985.360    |
 | Etotal =1128.856   grad(E)=57.709     E(BOND)=220.047    E(ANGL)=371.968    |
 | E(IMPR)=103.293    E(VDW )=11.967     E(CDIH)=136.311    E(NOE )=285.270    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1884.306        E(kin)=826.097       temperature=1030.263   |
 | Etotal =1058.209   grad(E)=56.267     E(BOND)=213.625    E(ANGL)=380.919    |
 | E(IMPR)=71.884     E(VDW )=12.993     E(CDIH)=108.858    E(NOE )=269.929    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1768.488        E(kin)=802.328       temperature=1000.619   |
 | Etotal =966.161    grad(E)=53.041     E(BOND)=209.651    E(ANGL)=391.741    |
 | E(IMPR)=82.242     E(VDW )=14.646     E(CDIH)=93.489     E(NOE )=174.391    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1755.535        E(kin)=781.730       temperature=974.931    |
 | Etotal =973.805    grad(E)=54.433     E(BOND)=193.153    E(ANGL)=398.258    |
 | E(IMPR)=83.695     E(VDW )=17.203     E(CDIH)=101.125    E(NOE )=180.370    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1790.283        E(kin)=840.993       temperature=1048.840   |
 | Etotal =949.290    grad(E)=54.142     E(BOND)=189.042    E(ANGL)=341.725    |
 | E(IMPR)=95.835     E(VDW )=16.819     E(CDIH)=108.105    E(NOE )=197.763    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1739.077        E(kin)=810.954       temperature=1011.377   |
 | Etotal =928.123    grad(E)=53.298     E(BOND)=184.722    E(ANGL)=355.949    |
 | E(IMPR)=106.093    E(VDW )=18.363     E(CDIH)=93.455     E(NOE )=169.541    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1697.424        E(kin)=768.207       temperature=958.066    |
 | Etotal =929.216    grad(E)=53.918     E(BOND)=164.631    E(ANGL)=403.156    |
 | E(IMPR)=79.320     E(VDW )=18.568     E(CDIH)=115.457    E(NOE )=148.084    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1733.647        E(kin)=803.602       temperature=1002.208   |
 | Etotal =930.045    grad(E)=53.920     E(BOND)=172.617    E(ANGL)=372.202    |
 | E(IMPR)=103.310    E(VDW )=17.166     E(CDIH)=97.908     E(NOE )=166.843    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1725.586        E(kin)=808.533       temperature=1008.358   |
 | Etotal =917.053    grad(E)=53.212     E(BOND)=173.056    E(ANGL)=370.137    |
 | E(IMPR)=93.367     E(VDW )=16.580     E(CDIH)=84.946     E(NOE )=178.967    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1691.234        E(kin)=773.719       temperature=964.940    |
 | Etotal =917.515    grad(E)=53.459     E(BOND)=183.482    E(ANGL)=384.296    |
 | E(IMPR)=85.607     E(VDW )=17.096     E(CDIH)=95.075     E(NOE )=151.958    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1678.587        E(kin)=785.309       temperature=979.394    |
 | Etotal =893.279    grad(E)=52.678     E(BOND)=188.530    E(ANGL)=355.079    |
 | E(IMPR)=97.423     E(VDW )=16.529     E(CDIH)=82.224     E(NOE )=153.492    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1693.840        E(kin)=765.236       temperature=954.360    |
 | Etotal =928.604    grad(E)=54.378     E(BOND)=184.853    E(ANGL)=386.189    |
 | E(IMPR)=112.590    E(VDW )=16.814     E(CDIH)=89.371     E(NOE )=138.787    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1668.117        E(kin)=813.892       temperature=1015.041   |
 | Etotal =854.225    grad(E)=49.292     E(BOND)=175.601    E(ANGL)=333.537    |
 | E(IMPR)=84.215     E(VDW )=16.962     E(CDIH)=107.599    E(NOE )=136.312    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1694.267        E(kin)=781.824       temperature=975.047    |
 | Etotal =912.443    grad(E)=51.243     E(BOND)=202.902    E(ANGL)=338.321    |
 | E(IMPR)=96.545     E(VDW )=17.741     E(CDIH)=115.492    E(NOE )=141.441    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1778.915        E(kin)=754.206       temperature=940.605    |
 | Etotal =1024.709   grad(E)=54.700     E(BOND)=207.457    E(ANGL)=397.715    |
 | E(IMPR)=104.595    E(VDW )=19.062     E(CDIH)=125.855    E(NOE )=170.024    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1761.822        E(kin)=843.969       temperature=1052.552   |
 | Etotal =917.852    grad(E)=54.401     E(BOND)=206.387    E(ANGL)=350.938    |
 | E(IMPR)=69.239     E(VDW )=19.081     E(CDIH)=121.030    E(NOE )=151.178    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1728.949        E(kin)=806.454       temperature=1005.765   |
 | Etotal =922.495    grad(E)=54.103     E(BOND)=209.746    E(ANGL)=364.707    |
 | E(IMPR)=86.148     E(VDW )=19.702     E(CDIH)=98.751     E(NOE )=143.441    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1664.757        E(kin)=811.719       temperature=1012.331   |
 | Etotal =853.038    grad(E)=49.874     E(BOND)=144.107    E(ANGL)=403.399    |
 | E(IMPR)=86.641     E(VDW )=24.395     E(CDIH)=80.311     E(NOE )=114.186    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1645.252        E(kin)=834.505       temperature=1040.748   |
 | Etotal =810.747    grad(E)=51.414     E(BOND)=177.045    E(ANGL)=341.681    |
 | E(IMPR)=83.645     E(VDW )=24.826     E(CDIH)=88.910     E(NOE )=94.641     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1603.878        E(kin)=810.459       temperature=1010.760   |
 | Etotal =793.419    grad(E)=51.586     E(BOND)=185.086    E(ANGL)=334.895    |
 | E(IMPR)=95.058     E(VDW )=25.471     E(CDIH)=122.552    E(NOE )=30.356     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1697.381        E(kin)=794.518       temperature=990.879    |
 | Etotal =902.862    grad(E)=55.068     E(BOND)=214.386    E(ANGL)=372.915    |
 | E(IMPR)=103.076    E(VDW )=23.974     E(CDIH)=150.498    E(NOE )=38.013     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1625.422        E(kin)=829.489       temperature=1034.492   |
 | Etotal =795.933    grad(E)=51.231     E(BOND)=186.987    E(ANGL)=357.468    |
 | E(IMPR)=91.007     E(VDW )=24.382     E(CDIH)=117.250    E(NOE )=18.839     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1620.614        E(kin)=747.184       temperature=931.847    |
 | Etotal =873.429    grad(E)=53.902     E(BOND)=189.165    E(ANGL)=409.122    |
 | E(IMPR)=114.204    E(VDW )=27.585     E(CDIH)=106.854    E(NOE )=26.500     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1612.177        E(kin)=807.427       temperature=1006.978   |
 | Etotal =804.750    grad(E)=51.124     E(BOND)=178.314    E(ANGL)=372.644    |
 | E(IMPR)=85.414     E(VDW )=32.577     E(CDIH)=94.687     E(NOE )=41.114     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1621.396        E(kin)=782.772       temperature=976.230    |
 | Etotal =838.624    grad(E)=52.746     E(BOND)=183.443    E(ANGL)=383.935    |
 | E(IMPR)=99.372     E(VDW )=34.988     E(CDIH)=98.439     E(NOE )=38.448     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1624.020        E(kin)=764.176       temperature=953.038    |
 | Etotal =859.844    grad(E)=51.929     E(BOND)=205.029    E(ANGL)=381.875    |
 | E(IMPR)=81.530     E(VDW )=37.309     E(CDIH)=107.663    E(NOE )=46.437     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1597.212        E(kin)=757.785       temperature=945.067    |
 | Etotal =839.427    grad(E)=52.587     E(BOND)=192.264    E(ANGL)=408.439    |
 | E(IMPR)=77.658     E(VDW )=33.770     E(CDIH)=94.680     E(NOE )=32.617     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1573.158        E(kin)=791.758       temperature=987.437    |
 | Etotal =781.400    grad(E)=50.429     E(BOND)=184.880    E(ANGL)=372.714    |
 | E(IMPR)=100.956    E(VDW )=28.469     E(CDIH)=68.799     E(NOE )=25.582     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1542.905        E(kin)=838.305       temperature=1045.488   |
 | Etotal =704.600    grad(E)=52.518     E(BOND)=185.936    E(ANGL)=315.225    |
 | E(IMPR)=76.739     E(VDW )=28.554     E(CDIH)=65.835     E(NOE )=32.310     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1486.708        E(kin)=751.958       temperature=937.800    |
 | Etotal =734.750    grad(E)=52.906     E(BOND)=204.602    E(ANGL)=328.645    |
 | E(IMPR)=64.424     E(VDW )=36.454     E(CDIH)=57.874     E(NOE )=42.752     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1562.319        E(kin)=797.879       temperature=995.071    |
 | Etotal =764.440    grad(E)=54.044     E(BOND)=187.278    E(ANGL)=357.934    |
 | E(IMPR)=94.459     E(VDW )=36.506     E(CDIH)=57.837     E(NOE )=30.425     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1511.055        E(kin)=807.200       temperature=1006.696   |
 | Etotal =703.855    grad(E)=51.568     E(BOND)=172.779    E(ANGL)=331.835    |
 | E(IMPR)=85.038     E(VDW )=31.323     E(CDIH)=44.057     E(NOE )=38.823     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1563.591        E(kin)=785.457       temperature=979.579    |
 | Etotal =778.134    grad(E)=52.653     E(BOND)=194.235    E(ANGL)=361.652    |
 | E(IMPR)=88.903     E(VDW )=29.033     E(CDIH)=58.780     E(NOE )=45.531     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1589.012        E(kin)=784.655       temperature=978.578    |
 | Etotal =804.357    grad(E)=52.815     E(BOND)=226.163    E(ANGL)=323.117    |
 | E(IMPR)=107.888    E(VDW )=29.038     E(CDIH)=68.087     E(NOE )=50.064     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1637.685        E(kin)=810.421       temperature=1010.712   |
 | Etotal =827.264    grad(E)=54.665     E(BOND)=204.297    E(ANGL)=371.554    |
 | E(IMPR)=95.677     E(VDW )=27.978     E(CDIH)=57.506     E(NOE )=70.253     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1589.580        E(kin)=810.872       temperature=1011.275   |
 | Etotal =778.708    grad(E)=53.811     E(BOND)=202.743    E(ANGL)=384.459    |
 | E(IMPR)=82.577     E(VDW )=24.842     E(CDIH)=47.013     E(NOE )=37.074     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1583.929        E(kin)=798.765       temperature=996.176    |
 | Etotal =785.164    grad(E)=53.830     E(BOND)=211.561    E(ANGL)=366.300    |
 | E(IMPR)=92.967     E(VDW )=22.220     E(CDIH)=48.720     E(NOE )=43.395     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1605.985        E(kin)=822.856       temperature=1026.220   |
 | Etotal =783.129    grad(E)=51.786     E(BOND)=176.940    E(ANGL)=384.827    |
 | E(IMPR)=113.104    E(VDW )=23.599     E(CDIH)=59.147     E(NOE )=25.513     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1578.839        E(kin)=783.428       temperature=977.048    |
 | Etotal =795.411    grad(E)=55.368     E(BOND)=207.585    E(ANGL)=388.721    |
 | E(IMPR)=87.072     E(VDW )=26.088     E(CDIH)=63.213     E(NOE )=22.733     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1573.265        E(kin)=812.003       temperature=1012.685   |
 | Etotal =761.261    grad(E)=52.278     E(BOND)=198.110    E(ANGL)=358.967    |
 | E(IMPR)=84.516     E(VDW )=27.367     E(CDIH)=57.216     E(NOE )=35.086     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1544.902        E(kin)=786.344       temperature=980.685    |
 | Etotal =758.558    grad(E)=53.184     E(BOND)=192.141    E(ANGL)=355.924    |
 | E(IMPR)=109.050    E(VDW )=28.646     E(CDIH)=46.428     E(NOE )=26.369     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1517.667        E(kin)=786.480       temperature=980.854    |
 | Etotal =731.187    grad(E)=54.357     E(BOND)=231.513    E(ANGL)=329.115    |
 | E(IMPR)=83.441     E(VDW )=25.974     E(CDIH)=41.139     E(NOE )=20.004     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1598.588        E(kin)=747.542       temperature=932.293    |
 | Etotal =851.046    grad(E)=56.726     E(BOND)=204.837    E(ANGL)=422.266    |
 | E(IMPR)=102.998    E(VDW )=24.998     E(CDIH)=52.007     E(NOE )=43.940     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1593.806        E(kin)=797.374       temperature=994.440    |
 | Etotal =796.432    grad(E)=56.260     E(BOND)=226.168    E(ANGL)=372.080    |
 | E(IMPR)=90.460     E(VDW )=21.224     E(CDIH)=61.580     E(NOE )=24.920     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1542.515        E(kin)=786.406       temperature=980.762    |
 | Etotal =756.108    grad(E)=54.766     E(BOND)=198.150    E(ANGL)=368.666    |
 | E(IMPR)=72.296     E(VDW )=19.851     E(CDIH)=61.958     E(NOE )=35.186     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1560.292        E(kin)=779.405       temperature=972.031    |
 | Etotal =780.887    grad(E)=57.484     E(BOND)=230.399    E(ANGL)=336.328    |
 | E(IMPR)=88.340     E(VDW )=20.819     E(CDIH)=57.944     E(NOE )=47.058     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1573.612        E(kin)=832.601       temperature=1038.374   |
 | Etotal =741.011    grad(E)=56.362     E(BOND)=197.571    E(ANGL)=357.850    |
 | E(IMPR)=83.635     E(VDW )=19.565     E(CDIH)=51.227     E(NOE )=31.163     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1532.163        E(kin)=768.491       temperature=958.420    |
 | Etotal =763.672    grad(E)=56.753     E(BOND)=194.268    E(ANGL)=385.607    |
 | E(IMPR)=95.375     E(VDW )=15.931     E(CDIH)=50.398     E(NOE )=22.093     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1504.399        E(kin)=800.019       temperature=997.739    |
 | Etotal =704.380    grad(E)=53.666     E(BOND)=205.761    E(ANGL)=321.220    |
 | E(IMPR)=89.053     E(VDW )=15.360     E(CDIH)=50.937     E(NOE )=22.049     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1557.201        E(kin)=753.213       temperature=939.366    |
 | Etotal =803.987    grad(E)=57.141     E(BOND)=224.368    E(ANGL)=366.327    |
 | E(IMPR)=95.966     E(VDW )=18.101     E(CDIH)=66.400     E(NOE )=32.826     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1586.775        E(kin)=825.329       temperature=1029.305   |
 | Etotal =761.445    grad(E)=54.367     E(BOND)=196.230    E(ANGL)=364.449    |
 | E(IMPR)=90.235     E(VDW )=20.947     E(CDIH)=63.623     E(NOE )=25.961     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1611.325        E(kin)=792.096       temperature=987.858    |
 | Etotal =819.229    grad(E)=55.407     E(BOND)=207.991    E(ANGL)=416.757    |
 | E(IMPR)=79.583     E(VDW )=23.921     E(CDIH)=59.691     E(NOE )=31.285     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1660.629        E(kin)=860.158       temperature=1072.741   |
 | Etotal =800.472    grad(E)=57.618     E(BOND)=238.471    E(ANGL)=343.338    |
 | E(IMPR)=92.077     E(VDW )=25.770     E(CDIH)=59.239     E(NOE )=41.577     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1597.259        E(kin)=777.208       temperature=969.291    |
 | Etotal =820.051    grad(E)=56.874     E(BOND)=210.531    E(ANGL)=405.154    |
 | E(IMPR)=82.075     E(VDW )=29.064     E(CDIH)=66.797     E(NOE )=26.430     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1566.103        E(kin)=777.099       temperature=969.155    |
 | Etotal =789.005    grad(E)=54.727     E(BOND)=196.913    E(ANGL)=365.509    |
 | E(IMPR)=104.237    E(VDW )=31.083     E(CDIH)=66.832     E(NOE )=24.431     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1601.691        E(kin)=841.921       temperature=1049.997   |
 | Etotal =759.770    grad(E)=54.976     E(BOND)=179.678    E(ANGL)=330.733    |
 | E(IMPR)=104.635    E(VDW )=38.418     E(CDIH)=82.671     E(NOE )=23.634     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1636.870        E(kin)=829.970       temperature=1035.093   |
 | Etotal =806.900    grad(E)=54.775     E(BOND)=210.970    E(ANGL)=356.893    |
 | E(IMPR)=93.232     E(VDW )=44.394     E(CDIH)=83.409     E(NOE )=18.002     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1637.700        E(kin)=817.609       temperature=1019.676   |
 | Etotal =820.091    grad(E)=54.979     E(BOND)=235.983    E(ANGL)=348.241    |
 | E(IMPR)=73.312     E(VDW )=43.380     E(CDIH)=91.269     E(NOE )=27.906     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1649.379        E(kin)=758.673       temperature=946.175    |
 | Etotal =890.706    grad(E)=59.649     E(BOND)=222.304    E(ANGL)=403.649    |
 | E(IMPR)=103.172    E(VDW )=41.835     E(CDIH)=100.723    E(NOE )=19.023     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1644.773        E(kin)=828.047       temperature=1032.695   |
 | Etotal =816.726    grad(E)=56.477     E(BOND)=222.742    E(ANGL)=355.420    |
 | E(IMPR)=98.617     E(VDW )=37.294     E(CDIH)=89.793     E(NOE )=12.859     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1632.672        E(kin)=818.359       temperature=1020.612   |
 | Etotal =814.313    grad(E)=55.981     E(BOND)=235.789    E(ANGL)=344.845    |
 | E(IMPR)=89.438     E(VDW )=33.564     E(CDIH)=94.449     E(NOE )=16.229     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1634.975        E(kin)=797.725       temperature=994.878    |
 | Etotal =837.250    grad(E)=57.816     E(BOND)=219.894    E(ANGL)=368.745    |
 | E(IMPR)=96.794     E(VDW )=35.622     E(CDIH)=87.974     E(NOE )=28.223     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1660.418        E(kin)=845.266       temperature=1054.169   |
 | Etotal =815.153    grad(E)=55.553     E(BOND)=204.204    E(ANGL)=367.337    |
 | E(IMPR)=100.220    E(VDW )=36.014     E(CDIH)=74.183     E(NOE )=33.194     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1606.340        E(kin)=838.102       temperature=1045.235   |
 | Etotal =768.238    grad(E)=55.366     E(BOND)=202.901    E(ANGL)=365.789    |
 | E(IMPR)=86.401     E(VDW )=32.732     E(CDIH)=60.939     E(NOE )=19.476     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1584.979        E(kin)=796.908       temperature=993.859    |
 | Etotal =788.071    grad(E)=57.355     E(BOND)=234.083    E(ANGL)=363.764    |
 | E(IMPR)=86.301     E(VDW )=28.536     E(CDIH)=64.254     E(NOE )=11.132     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1610.414        E(kin)=811.216       temperature=1011.704   |
 | Etotal =799.198    grad(E)=54.589     E(BOND)=207.094    E(ANGL)=406.223    |
 | E(IMPR)=87.626     E(VDW )=27.903     E(CDIH)=54.311     E(NOE )=16.040     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1625.634        E(kin)=773.387       temperature=964.526    |
 | Etotal =852.246    grad(E)=58.885     E(BOND)=241.971    E(ANGL)=401.433    |
 | E(IMPR)=93.414     E(VDW )=30.840     E(CDIH)=47.404     E(NOE )=37.184     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1637.043        E(kin)=799.947       temperature=997.650    |
 | Etotal =837.096    grad(E)=57.882     E(BOND)=228.838    E(ANGL)=383.773    |
 | E(IMPR)=92.625     E(VDW )=32.795     E(CDIH)=60.087     E(NOE )=38.978     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1647.687        E(kin)=800.302       temperature=998.092    |
 | Etotal =847.385    grad(E)=61.852     E(BOND)=256.015    E(ANGL)=379.786    |
 | E(IMPR)=88.197     E(VDW )=32.740     E(CDIH)=49.023     E(NOE )=41.625     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1590.169        E(kin)=800.417       temperature=998.235    |
 | Etotal =789.753    grad(E)=56.782     E(BOND)=198.479    E(ANGL)=369.312    |
 | E(IMPR)=124.168    E(VDW )=30.212     E(CDIH)=40.177     E(NOE )=27.404     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1594.314        E(kin)=783.710       temperature=977.400    |
 | Etotal =810.604    grad(E)=60.603     E(BOND)=208.728    E(ANGL)=434.871    |
 | E(IMPR)=66.945     E(VDW )=26.262     E(CDIH)=54.692     E(NOE )=19.107     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1571.510        E(kin)=798.965       temperature=996.425    |
 | Etotal =772.545    grad(E)=57.281     E(BOND)=196.172    E(ANGL)=397.193    |
 | E(IMPR)=78.967     E(VDW )=26.285     E(CDIH)=54.921     E(NOE )=19.009     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1535.481        E(kin)=787.155       temperature=981.697    |
 | Etotal =748.326    grad(E)=56.915     E(BOND)=225.264    E(ANGL)=336.497    |
 | E(IMPR)=85.584     E(VDW )=27.117     E(CDIH)=47.895     E(NOE )=25.969     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1586.359        E(kin)=795.152       temperature=991.669    |
 | Etotal =791.208    grad(E)=58.739     E(BOND)=250.559    E(ANGL)=355.392    |
 | E(IMPR)=93.936     E(VDW )=28.204     E(CDIH)=45.712     E(NOE )=17.405     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1603.288        E(kin)=801.930       temperature=1000.122   |
 | Etotal =801.358    grad(E)=59.797     E(BOND)=225.527    E(ANGL)=384.518    |
 | E(IMPR)=100.174    E(VDW )=27.228     E(CDIH)=43.430     E(NOE )=20.483     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1571.915        E(kin)=823.594       temperature=1027.141   |
 | Etotal =748.321    grad(E)=56.685     E(BOND)=239.751    E(ANGL)=353.346    |
 | E(IMPR)=69.750     E(VDW )=25.511     E(CDIH)=41.350     E(NOE )=18.613     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1587.483        E(kin)=827.941       temperature=1032.562   |
 | Etotal =759.542    grad(E)=55.042     E(BOND)=215.824    E(ANGL)=337.550    |
 | E(IMPR)=88.392     E(VDW )=25.332     E(CDIH)=48.771     E(NOE )=43.673     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1625.229        E(kin)=788.955       temperature=983.941    |
 | Etotal =836.275    grad(E)=59.968     E(BOND)=225.309    E(ANGL)=415.998    |
 | E(IMPR)=111.927    E(VDW )=27.026     E(CDIH)=38.765     E(NOE )=17.249     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1595.510        E(kin)=823.738       temperature=1027.320   |
 | Etotal =771.772    grad(E)=57.089     E(BOND)=204.152    E(ANGL)=373.937    |
 | E(IMPR)=106.589    E(VDW )=31.535     E(CDIH)=39.727     E(NOE )=15.832     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1623.249        E(kin)=785.179       temperature=979.232    |
 | Etotal =838.070    grad(E)=57.905     E(BOND)=205.066    E(ANGL)=409.235    |
 | E(IMPR)=116.385    E(VDW )=35.032     E(CDIH)=48.838     E(NOE )=23.513     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1620.980        E(kin)=783.170       temperature=976.726    |
 | Etotal =837.810    grad(E)=58.376     E(BOND)=239.518    E(ANGL)=374.861    |
 | E(IMPR)=108.169    E(VDW )=35.751     E(CDIH)=47.477     E(NOE )=32.034     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1617.546        E(kin)=799.619       temperature=997.241    |
 | Etotal =817.927    grad(E)=61.370     E(BOND)=236.814    E(ANGL)=384.657    |
 | E(IMPR)=84.160     E(VDW )=35.325     E(CDIH)=48.729     E(NOE )=28.243     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1603.393        E(kin)=784.770       temperature=978.722    |
 | Etotal =818.623    grad(E)=56.721     E(BOND)=227.711    E(ANGL)=387.854    |
 | E(IMPR)=91.377     E(VDW )=34.151     E(CDIH)=52.987     E(NOE )=24.543     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1590.626        E(kin)=827.965       temperature=1032.592   |
 | Etotal =762.661    grad(E)=58.742     E(BOND)=245.406    E(ANGL)=353.925    |
 | E(IMPR)=65.070     E(VDW )=35.185     E(CDIH)=37.854     E(NOE )=25.222     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1564.837        E(kin)=777.640       temperature=969.830    |
 | Etotal =787.197    grad(E)=56.211     E(BOND)=224.522    E(ANGL)=389.972    |
 | E(IMPR)=64.435     E(VDW )=38.631     E(CDIH)=36.236     E(NOE )=33.400     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1574.269        E(kin)=818.035       temperature=1020.207   |
 | Etotal =756.235    grad(E)=58.597     E(BOND)=228.376    E(ANGL)=357.650    |
 | E(IMPR)=64.295     E(VDW )=40.019     E(CDIH)=34.895     E(NOE )=31.000     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1579.164        E(kin)=810.544       temperature=1010.866   |
 | Etotal =768.620    grad(E)=57.596     E(BOND)=219.884    E(ANGL)=374.932    |
 | E(IMPR)=83.752     E(VDW )=37.809     E(CDIH)=27.761     E(NOE )=24.481     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1572.446        E(kin)=821.313       temperature=1024.296   |
 | Etotal =751.133    grad(E)=55.809     E(BOND)=193.689    E(ANGL)=374.753    |
 | E(IMPR)=69.011     E(VDW )=36.605     E(CDIH)=30.336     E(NOE )=46.739     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1592.678        E(kin)=796.654       temperature=993.543    |
 | Etotal =796.023    grad(E)=58.449     E(BOND)=245.831    E(ANGL)=379.664    |
 | E(IMPR)=50.690     E(VDW )=35.652     E(CDIH)=51.828     E(NOE )=32.358     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1612.790        E(kin)=780.694       temperature=973.639    |
 | Etotal =832.096    grad(E)=59.848     E(BOND)=237.153    E(ANGL)=389.692    |
 | E(IMPR)=86.072     E(VDW )=31.993     E(CDIH)=50.113     E(NOE )=37.072     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1576.865        E(kin)=796.710       temperature=993.612    |
 | Etotal =780.156    grad(E)=58.166     E(BOND)=215.590    E(ANGL)=376.204    |
 | E(IMPR)=105.403    E(VDW )=31.608     E(CDIH)=36.547     E(NOE )=14.804     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1575.619        E(kin)=826.259       temperature=1030.464   |
 | Etotal =749.360    grad(E)=59.014     E(BOND)=251.277    E(ANGL)=336.462    |
 | E(IMPR)=83.291     E(VDW )=27.957     E(CDIH)=30.696     E(NOE )=19.678     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1550.717        E(kin)=806.982       temperature=1006.424   |
 | Etotal =743.734    grad(E)=58.064     E(BOND)=220.777    E(ANGL)=365.388    |
 | E(IMPR)=70.981     E(VDW )=26.311     E(CDIH)=38.882     E(NOE )=21.396     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1551.834        E(kin)=812.819       temperature=1013.703   |
 | Etotal =739.015    grad(E)=58.218     E(BOND)=226.911    E(ANGL)=345.197    |
 | E(IMPR)=77.464     E(VDW )=23.282     E(CDIH)=49.008     E(NOE )=17.153     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1554.656        E(kin)=796.619       temperature=993.499    |
 | Etotal =758.036    grad(E)=57.337     E(BOND)=207.538    E(ANGL)=386.314    |
 | E(IMPR)=79.598     E(VDW )=21.764     E(CDIH)=39.909     E(NOE )=22.913     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1553.429        E(kin)=727.267       temperature=907.007    |
 | Etotal =826.162    grad(E)=63.305     E(BOND)=265.452    E(ANGL)=372.401    |
 | E(IMPR)=85.560     E(VDW )=20.136     E(CDIH)=52.967     E(NOE )=29.646     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1605.404        E(kin)=814.878       temperature=1016.271   |
 | Etotal =790.525    grad(E)=59.875     E(BOND)=236.988    E(ANGL)=351.634    |
 | E(IMPR)=97.204     E(VDW )=19.531     E(CDIH)=45.264     E(NOE )=39.904     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1594.120        E(kin)=790.860       temperature=986.317    |
 | Etotal =803.260    grad(E)=59.897     E(BOND)=240.282    E(ANGL)=370.740    |
 | E(IMPR)=93.813     E(VDW )=19.362     E(CDIH)=43.098     E(NOE )=35.964     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1593.131        E(kin)=765.939       temperature=955.236    |
 | Etotal =827.192    grad(E)=60.580     E(BOND)=235.256    E(ANGL)=391.715    |
 | E(IMPR)=110.949    E(VDW )=18.235     E(CDIH)=46.086     E(NOE )=24.952     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1605.799        E(kin)=807.921       temperature=1007.594   |
 | Etotal =797.879    grad(E)=59.316     E(BOND)=228.899    E(ANGL)=390.526    |
 | E(IMPR)=71.420     E(VDW )=16.320     E(CDIH)=65.220     E(NOE )=25.494     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1614.646        E(kin)=765.670       temperature=954.902    |
 | Etotal =848.975    grad(E)=60.141     E(BOND)=223.888    E(ANGL)=407.003    |
 | E(IMPR)=98.656     E(VDW )=17.443     E(CDIH)=69.740     E(NOE )=32.246     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1589.897        E(kin)=785.419       temperature=979.532    |
 | Etotal =804.478    grad(E)=62.159     E(BOND)=253.584    E(ANGL)=374.932    |
 | E(IMPR)=69.946     E(VDW )=17.324     E(CDIH)=63.024     E(NOE )=25.667     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1564.944        E(kin)=831.841       temperature=1037.426   |
 | Etotal =733.103    grad(E)=58.708     E(BOND)=192.344    E(ANGL)=371.849    |
 | E(IMPR)=79.686     E(VDW )=15.829     E(CDIH)=43.390     E(NOE )=30.005     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1578.144        E(kin)=790.346       temperature=985.676    |
 | Etotal =787.798    grad(E)=59.284     E(BOND)=218.272    E(ANGL)=405.783    |
 | E(IMPR)=89.670     E(VDW )=15.181     E(CDIH)=33.223     E(NOE )=25.669     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1557.481        E(kin)=819.706       temperature=1022.292   |
 | Etotal =737.775    grad(E)=59.007     E(BOND)=223.752    E(ANGL)=371.828    |
 | E(IMPR)=83.318     E(VDW )=16.601     E(CDIH)=32.059     E(NOE )=10.217     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1549.950        E(kin)=781.937       temperature=975.189    |
 | Etotal =768.013    grad(E)=59.565     E(BOND)=238.557    E(ANGL)=364.848    |
 | E(IMPR)=91.778     E(VDW )=18.684     E(CDIH)=39.077     E(NOE )=15.069     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1581.919        E(kin)=800.588       temperature=998.449    |
 | Etotal =781.331    grad(E)=61.444     E(BOND)=254.929    E(ANGL)=359.661    |
 | E(IMPR)=88.145     E(VDW )=20.642     E(CDIH)=49.957     E(NOE )=7.998      |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1570.374        E(kin)=840.773       temperature=1048.566   |
 | Etotal =729.601    grad(E)=59.297     E(BOND)=226.571    E(ANGL)=365.021    |
 | E(IMPR)=59.122     E(VDW )=20.292     E(CDIH)=43.449     E(NOE )=15.146     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1536.230        E(kin)=783.803       temperature=977.516    |
 | Etotal =752.427    grad(E)=59.889     E(BOND)=224.068    E(ANGL)=395.682    |
 | E(IMPR)=57.922     E(VDW )=22.744     E(CDIH)=34.710     E(NOE )=17.301     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1551.449        E(kin)=836.038       temperature=1042.660   |
 | Etotal =715.411    grad(E)=61.624     E(BOND)=240.882    E(ANGL)=353.561    |
 | E(IMPR)=58.362     E(VDW )=22.972     E(CDIH)=24.406     E(NOE )=15.229     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1534.762        E(kin)=813.840       temperature=1014.976   |
 | Etotal =720.922    grad(E)=58.092     E(BOND)=228.537    E(ANGL)=350.953    |
 | E(IMPR)=71.160     E(VDW )=23.132     E(CDIH)=26.726     E(NOE )=20.414     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1598.050        E(kin)=797.051       temperature=994.038    |
 | Etotal =800.998    grad(E)=62.043     E(BOND)=235.565    E(ANGL)=379.749    |
 | E(IMPR)=74.738     E(VDW )=24.099     E(CDIH)=53.970     E(NOE )=32.878     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1596.686        E(kin)=793.794       temperature=989.977    |
 | Etotal =802.891    grad(E)=61.123     E(BOND)=256.325    E(ANGL)=372.958    |
 | E(IMPR)=78.225     E(VDW )=24.287     E(CDIH)=47.100     E(NOE )=23.996     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1600.037        E(kin)=840.625       temperature=1048.381   |
 | Etotal =759.412    grad(E)=59.614     E(BOND)=250.683    E(ANGL)=330.347    |
 | E(IMPR)=90.991     E(VDW )=23.288     E(CDIH)=37.991     E(NOE )=26.112     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1600.129        E(kin)=848.870       temperature=1058.664   |
 | Etotal =751.259    grad(E)=58.855     E(BOND)=223.981    E(ANGL)=361.090    |
 | E(IMPR)=83.553     E(VDW )=23.986     E(CDIH)=34.607     E(NOE )=24.042     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1606.312        E(kin)=756.604       temperature=943.594    |
 | Etotal =849.709    grad(E)=61.958     E(BOND)=256.806    E(ANGL)=413.632    |
 | E(IMPR)=97.268     E(VDW )=24.612     E(CDIH)=44.534     E(NOE )=12.856     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1615.091        E(kin)=824.314       temperature=1028.038   |
 | Etotal =790.778    grad(E)=61.023     E(BOND)=221.679    E(ANGL)=401.233    |
 | E(IMPR)=85.975     E(VDW )=24.418     E(CDIH)=47.481     E(NOE )=9.990      |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1592.408        E(kin)=809.958       temperature=1010.135   |
 | Etotal =782.450    grad(E)=62.020     E(BOND)=243.183    E(ANGL)=378.250    |
 | E(IMPR)=78.120     E(VDW )=20.850     E(CDIH)=43.012     E(NOE )=19.036     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1586.062        E(kin)=736.813       temperature=918.912    |
 | Etotal =849.250    grad(E)=63.813     E(BOND)=255.785    E(ANGL)=408.506    |
 | E(IMPR)=107.428    E(VDW )=19.919     E(CDIH)=42.065     E(NOE )=15.546     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1576.719        E(kin)=799.711       temperature=997.355    |
 | Etotal =777.008    grad(E)=61.733     E(BOND)=269.366    E(ANGL)=358.288    |
 | E(IMPR)=65.513     E(VDW )=16.742     E(CDIH)=39.695     E(NOE )=27.406     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1580.747        E(kin)=816.989       temperature=1018.903   |
 | Etotal =763.758    grad(E)=62.387     E(BOND)=244.093    E(ANGL)=362.940    |
 | E(IMPR)=89.986     E(VDW )=16.245     E(CDIH)=33.402     E(NOE )=17.092     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1595.356        E(kin)=832.834       temperature=1038.664   |
 | Etotal =762.522    grad(E)=58.891     E(BOND)=229.147    E(ANGL)=394.123    |
 | E(IMPR)=86.095     E(VDW )=14.355     E(CDIH)=28.619     E(NOE )=10.182     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1560.281        E(kin)=803.586       temperature=1002.188   |
 | Etotal =756.694    grad(E)=62.717     E(BOND)=266.936    E(ANGL)=344.060    |
 | E(IMPR)=80.226     E(VDW )=13.991     E(CDIH)=31.507     E(NOE )=19.975     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1575.847        E(kin)=832.290       temperature=1037.987   |
 | Etotal =743.556    grad(E)=59.595     E(BOND)=231.886    E(ANGL)=332.692    |
 | E(IMPR)=83.089     E(VDW )=14.162     E(CDIH)=53.227     E(NOE )=28.501     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1544.961        E(kin)=829.296       temperature=1034.252   |
 | Etotal =715.665    grad(E)=61.113     E(BOND)=224.933    E(ANGL)=346.276    |
 | E(IMPR)=79.199     E(VDW )=14.334     E(CDIH)=39.903     E(NOE )=11.020     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1550.241        E(kin)=800.545       temperature=998.396    |
 | Etotal =749.696    grad(E)=59.988     E(BOND)=211.998    E(ANGL)=376.050    |
 | E(IMPR)=81.274     E(VDW )=16.740     E(CDIH)=44.712     E(NOE )=18.922     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1562.445        E(kin)=787.699       temperature=982.375    |
 | Etotal =774.745    grad(E)=63.080     E(BOND)=259.116    E(ANGL)=359.073    |
 | E(IMPR)=80.101     E(VDW )=17.377     E(CDIH)=40.196     E(NOE )=18.882     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1576.006        E(kin)=808.045       temperature=1007.748   |
 | Etotal =767.961    grad(E)=61.419     E(BOND)=246.780    E(ANGL)=382.103    |
 | E(IMPR)=75.618     E(VDW )=16.944     E(CDIH)=36.374     E(NOE )=10.143     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1613.615        E(kin)=831.203       temperature=1036.630   |
 | Etotal =782.412    grad(E)=59.046     E(BOND)=251.510    E(ANGL)=345.418    |
 | E(IMPR)=85.243     E(VDW )=17.438     E(CDIH)=51.119     E(NOE )=31.684     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1590.446        E(kin)=773.803       temperature=965.044    |
 | Etotal =816.643    grad(E)=64.808     E(BOND)=285.310    E(ANGL)=356.438    |
 | E(IMPR)=84.604     E(VDW )=16.642     E(CDIH)=42.412     E(NOE )=31.238     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1600.949        E(kin)=792.528       temperature=988.397    |
 | Etotal =808.422    grad(E)=61.320     E(BOND)=249.441    E(ANGL)=394.648    |
 | E(IMPR)=87.500     E(VDW )=16.245     E(CDIH)=44.797     E(NOE )=15.790     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1610.909        E(kin)=802.225       temperature=1000.490   |
 | Etotal =808.684    grad(E)=63.087     E(BOND)=285.796    E(ANGL)=363.233    |
 | E(IMPR)=88.750     E(VDW )=15.967     E(CDIH)=32.499     E(NOE )=22.439     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1589.849        E(kin)=765.614       temperature=954.831    |
 | Etotal =824.235    grad(E)=64.160     E(BOND)=272.363    E(ANGL)=395.896    |
 | E(IMPR)=90.466     E(VDW )=17.149     E(CDIH)=26.122     E(NOE )=22.239     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1567.117        E(kin)=805.988       temperature=1005.183   |
 | Etotal =761.129    grad(E)=60.561     E(BOND)=245.616    E(ANGL)=369.401    |
 | E(IMPR)=82.046     E(VDW )=15.373     E(CDIH)=26.902     E(NOE )=21.791     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1609.956        E(kin)=791.824       temperature=987.519    |
 | Etotal =818.132    grad(E)=63.336     E(BOND)=256.609    E(ANGL)=420.572    |
 | E(IMPR)=82.180     E(VDW )=15.386     E(CDIH)=24.228     E(NOE )=19.157     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1585.633        E(kin)=823.649       temperature=1027.210   |
 | Etotal =761.984    grad(E)=60.645     E(BOND)=207.948    E(ANGL)=408.157    |
 | E(IMPR)=84.989     E(VDW )=14.199     E(CDIH)=31.457     E(NOE )=15.234     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1584.861        E(kin)=830.508       temperature=1035.764   |
 | Etotal =754.353    grad(E)=60.197     E(BOND)=232.791    E(ANGL)=380.489    |
 | E(IMPR)=78.981     E(VDW )=13.890     E(CDIH)=34.945     E(NOE )=13.257     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1593.557        E(kin)=785.627       temperature=979.791    |
 | Etotal =807.930    grad(E)=61.032     E(BOND)=247.313    E(ANGL)=404.258    |
 | E(IMPR)=90.480     E(VDW )=13.966     E(CDIH)=30.627     E(NOE )=21.286     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1603.643        E(kin)=813.274       temperature=1014.271   |
 | Etotal =790.369    grad(E)=61.583     E(BOND)=249.051    E(ANGL)=379.635    |
 | E(IMPR)=101.042    E(VDW )=14.624     E(CDIH)=26.004     E(NOE )=20.011     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1589.240        E(kin)=817.884       temperature=1020.020   |
 | Etotal =771.356    grad(E)=59.868     E(BOND)=205.274    E(ANGL)=408.234    |
 | E(IMPR)=91.846     E(VDW )=16.891     E(CDIH)=27.908     E(NOE )=21.203     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1569.806        E(kin)=769.273       temperature=959.395    |
 | Etotal =800.532    grad(E)=64.804     E(BOND)=270.674    E(ANGL)=389.061    |
 | E(IMPR)=75.337     E(VDW )=16.853     E(CDIH)=31.986     E(NOE )=16.622     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1614.663        E(kin)=817.686       temperature=1019.773   |
 | Etotal =796.977    grad(E)=64.007     E(BOND)=246.263    E(ANGL)=404.374    |
 | E(IMPR)=84.229     E(VDW )=17.188     E(CDIH)=29.468     E(NOE )=15.454     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1597.099        E(kin)=811.413       temperature=1011.950   |
 | Etotal =785.685    grad(E)=60.073     E(BOND)=248.095    E(ANGL)=376.170    |
 | E(IMPR)=86.852     E(VDW )=18.287     E(CDIH)=35.909     E(NOE )=20.373     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1616.632        E(kin)=745.258       temperature=929.445    |
 | Etotal =871.373    grad(E)=67.628     E(BOND)=275.033    E(ANGL)=406.569    |
 | E(IMPR)=105.093    E(VDW )=16.818     E(CDIH)=39.630     E(NOE )=28.230     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1609.638        E(kin)=796.084       temperature=992.832    |
 | Etotal =813.554    grad(E)=63.629     E(BOND)=267.182    E(ANGL)=353.339    |
 | E(IMPR)=115.554    E(VDW )=18.267     E(CDIH)=40.695     E(NOE )=18.517     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1595.054        E(kin)=771.927       temperature=962.705    |
 | Etotal =823.127    grad(E)=65.640     E(BOND)=278.225    E(ANGL)=380.983    |
 | E(IMPR)=96.995     E(VDW )=17.256     E(CDIH)=35.925     E(NOE )=13.743     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1569.856        E(kin)=795.242       temperature=991.782    |
 | Etotal =774.614    grad(E)=62.695     E(BOND)=255.108    E(ANGL)=359.495    |
 | E(IMPR)=95.393     E(VDW )=16.883     E(CDIH)=30.736     E(NOE )=16.999     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1579.757        E(kin)=763.434       temperature=952.113    |
 | Etotal =816.323    grad(E)=62.512     E(BOND)=269.101    E(ANGL)=373.318    |
 | E(IMPR)=106.352    E(VDW )=17.363     E(CDIH)=31.655     E(NOE )=18.533     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1569.177        E(kin)=836.605       temperature=1043.367   |
 | Etotal =732.573    grad(E)=61.898     E(BOND)=226.068    E(ANGL)=352.394    |
 | E(IMPR)=88.902     E(VDW )=16.156     E(CDIH)=31.276     E(NOE )=17.776     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1568.625        E(kin)=813.504       temperature=1014.557   |
 | Etotal =755.121    grad(E)=62.939     E(BOND)=231.259    E(ANGL)=370.192    |
 | E(IMPR)=98.549     E(VDW )=16.483     E(CDIH)=28.914     E(NOE )=9.725      |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1565.469        E(kin)=790.691       temperature=986.106    |
 | Etotal =774.779    grad(E)=60.890     E(BOND)=250.670    E(ANGL)=357.679    |
 | E(IMPR)=109.108    E(VDW )=16.294     E(CDIH)=24.831     E(NOE )=16.196     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1575.983        E(kin)=828.885       temperature=1033.739   |
 | Etotal =747.099    grad(E)=59.930     E(BOND)=241.806    E(ANGL)=366.009    |
 | E(IMPR)=76.055     E(VDW )=14.559     E(CDIH)=23.626     E(NOE )=25.044     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1581.641        E(kin)=788.354       temperature=983.191    |
 | Etotal =793.287    grad(E)=64.305     E(BOND)=267.292    E(ANGL)=382.777    |
 | E(IMPR)=80.149     E(VDW )=14.062     E(CDIH)=24.281     E(NOE )=24.726     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1575.003        E(kin)=877.183       temperature=1093.974   |
 | Etotal =697.820    grad(E)=59.685     E(BOND)=211.270    E(ANGL)=343.680    |
 | E(IMPR)=79.936     E(VDW )=15.041     E(CDIH)=33.130     E(NOE )=14.763     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1571.843        E(kin)=840.280       temperature=1047.951   |
 | Etotal =731.562    grad(E)=58.431     E(BOND)=230.739    E(ANGL)=348.435    |
 | E(IMPR)=81.527     E(VDW )=16.866     E(CDIH)=36.363     E(NOE )=17.630     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1555.777        E(kin)=824.990       temperature=1028.881   |
 | Etotal =730.787    grad(E)=59.952     E(BOND)=243.279    E(ANGL)=352.983    |
 | E(IMPR)=69.445     E(VDW )=17.104     E(CDIH)=31.371     E(NOE )=16.605     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1564.411        E(kin)=780.260       temperature=973.097    |
 | Etotal =784.151    grad(E)=64.305     E(BOND)=253.727    E(ANGL)=391.111    |
 | E(IMPR)=79.082     E(VDW )=15.427     E(CDIH)=27.497     E(NOE )=17.308     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1552.014        E(kin)=804.090       temperature=1002.816   |
 | Etotal =747.924    grad(E)=62.746     E(BOND)=225.069    E(ANGL)=373.814    |
 | E(IMPR)=83.749     E(VDW )=15.989     E(CDIH)=27.240     E(NOE )=22.063     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1568.851        E(kin)=833.229       temperature=1039.157   |
 | Etotal =735.622    grad(E)=60.900     E(BOND)=217.496    E(ANGL)=368.817    |
 | E(IMPR)=87.354     E(VDW )=16.611     E(CDIH)=27.277     E(NOE )=18.066     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1583.035        E(kin)=773.988       temperature=965.275    |
 | Etotal =809.048    grad(E)=62.859     E(BOND)=255.704    E(ANGL)=395.409    |
 | E(IMPR)=94.084     E(VDW )=17.040     E(CDIH)=28.530     E(NOE )=18.281     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1588.232        E(kin)=814.552       temperature=1015.864   |
 | Etotal =773.680    grad(E)=62.075     E(BOND)=252.722    E(ANGL)=389.911    |
 | E(IMPR)=65.538     E(VDW )=18.378     E(CDIH)=29.841     E(NOE )=17.290     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1604.487        E(kin)=779.440       temperature=972.074    |
 | Etotal =825.047    grad(E)=62.940     E(BOND)=229.728    E(ANGL)=433.025    |
 | E(IMPR)=97.605     E(VDW )=16.945     E(CDIH)=30.751     E(NOE )=16.993     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1561.953        E(kin)=811.798       temperature=1012.429   |
 | Etotal =750.155    grad(E)=59.188     E(BOND)=232.376    E(ANGL)=364.850    |
 | E(IMPR)=80.720     E(VDW )=15.643     E(CDIH)=32.583     E(NOE )=23.983     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1571.809        E(kin)=809.526       temperature=1009.597   |
 | Etotal =762.282    grad(E)=58.363     E(BOND)=247.615    E(ANGL)=356.370    |
 | E(IMPR)=91.369     E(VDW )=14.147     E(CDIH)=36.980     E(NOE )=15.801     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1586.004        E(kin)=812.050       temperature=1012.744   |
 | Etotal =773.954    grad(E)=59.481     E(BOND)=249.616    E(ANGL)=363.950    |
 | E(IMPR)=102.154    E(VDW )=13.558     E(CDIH)=26.712     E(NOE )=17.964     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1560.641        E(kin)=801.470       temperature=999.549    |
 | Etotal =759.171    grad(E)=60.887     E(BOND)=258.894    E(ANGL)=351.803    |
 | E(IMPR)=88.611     E(VDW )=14.160     E(CDIH)=22.526     E(NOE )=23.177     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1580.201        E(kin)=816.503       temperature=1018.297   |
 | Etotal =763.699    grad(E)=60.507     E(BOND)=238.476    E(ANGL)=360.654    |
 | E(IMPR)=89.688     E(VDW )=15.261     E(CDIH)=30.853     E(NOE )=28.767     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1588.990        E(kin)=770.232       temperature=960.591    |
 | Etotal =818.758    grad(E)=62.634     E(BOND)=250.885    E(ANGL)=406.991    |
 | E(IMPR)=93.725     E(VDW )=14.766     E(CDIH)=39.299     E(NOE )=13.093     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1613.861        E(kin)=800.282       temperature=998.068    |
 | Etotal =813.579    grad(E)=62.661     E(BOND)=248.009    E(ANGL)=398.548    |
 | E(IMPR)=94.376     E(VDW )=14.485     E(CDIH)=47.174     E(NOE )=10.987     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1590.249        E(kin)=805.358       temperature=1004.398   |
 | Etotal =784.891    grad(E)=64.918     E(BOND)=260.704    E(ANGL)=361.948    |
 | E(IMPR)=96.764     E(VDW )=15.030     E(CDIH)=39.546     E(NOE )=10.898     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1581.389        E(kin)=816.926       temperature=1018.825   |
 | Etotal =764.463    grad(E)=60.156     E(BOND)=216.698    E(ANGL)=410.420    |
 | E(IMPR)=74.659     E(VDW )=15.461     E(CDIH)=29.872     E(NOE )=17.352     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1565.109        E(kin)=794.703       temperature=991.110    |
 | Etotal =770.406    grad(E)=62.551     E(BOND)=255.438    E(ANGL)=352.193    |
 | E(IMPR)=103.534    E(VDW )=14.918     E(CDIH)=29.568     E(NOE )=14.755     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1582.354        E(kin)=813.312       temperature=1014.317   |
 | Etotal =769.042    grad(E)=60.584     E(BOND)=237.572    E(ANGL)=391.039    |
 | E(IMPR)=82.613     E(VDW )=15.152     E(CDIH)=32.194     E(NOE )=10.473     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1594.596        E(kin)=839.932       temperature=1047.517   |
 | Etotal =754.664    grad(E)=61.672     E(BOND)=249.460    E(ANGL)=358.203    |
 | E(IMPR)=81.494     E(VDW )=15.668     E(CDIH)=33.959     E(NOE )=15.881     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1595.703        E(kin)=806.156       temperature=1005.393   |
 | Etotal =789.548    grad(E)=62.978     E(BOND)=250.356    E(ANGL)=363.855    |
 | E(IMPR)=106.908    E(VDW )=14.727     E(CDIH)=37.086     E(NOE )=16.617     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1613.263        E(kin)=797.924       temperature=995.127    |
 | Etotal =815.339    grad(E)=62.229     E(BOND)=266.106    E(ANGL)=374.353    |
 | E(IMPR)=96.200     E(VDW )=13.678     E(CDIH)=39.082     E(NOE )=25.920     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1618.400        E(kin)=818.379       temperature=1020.637   |
 | Etotal =800.022    grad(E)=62.964     E(BOND)=256.559    E(ANGL)=389.014    |
 | E(IMPR)=93.617     E(VDW )=13.494     E(CDIH)=35.821     E(NOE )=11.517     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1611.530        E(kin)=793.948       temperature=990.168    |
 | Etotal =817.582    grad(E)=63.781     E(BOND)=276.619    E(ANGL)=381.199    |
 | E(IMPR)=85.296     E(VDW )=13.048     E(CDIH)=45.152     E(NOE )=16.268     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1597.444        E(kin)=786.512       temperature=980.894    |
 | Etotal =810.932    grad(E)=64.877     E(BOND)=245.424    E(ANGL)=399.060    |
 | E(IMPR)=102.440    E(VDW )=14.163     E(CDIH)=39.508     E(NOE )=10.337     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1602.498        E(kin)=791.382       temperature=986.968    |
 | Etotal =811.116    grad(E)=64.204     E(BOND)=301.558    E(ANGL)=352.212    |
 | E(IMPR)=86.275     E(VDW )=13.168     E(CDIH)=42.242     E(NOE )=15.661     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1606.345        E(kin)=815.164       temperature=1016.628   |
 | Etotal =791.181    grad(E)=63.612     E(BOND)=247.081    E(ANGL)=398.494    |
 | E(IMPR)=85.934     E(VDW )=14.077     E(CDIH)=34.232     E(NOE )=11.363     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1617.618        E(kin)=760.574       temperature=948.545    |
 | Etotal =857.044    grad(E)=65.106     E(BOND)=241.448    E(ANGL)=456.789    |
 | E(IMPR)=93.262     E(VDW )=15.188     E(CDIH)=41.180     E(NOE )=9.178      |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1599.262        E(kin)=807.919       temperature=1007.592   |
 | Etotal =791.342    grad(E)=63.713     E(BOND)=256.443    E(ANGL)=386.793    |
 | E(IMPR)=80.056     E(VDW )=15.664     E(CDIH)=34.617     E(NOE )=17.769     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1604.207        E(kin)=780.718       temperature=973.669    |
 | Etotal =823.489    grad(E)=63.656     E(BOND)=294.758    E(ANGL)=378.302    |
 | E(IMPR)=88.884     E(VDW )=15.716     E(CDIH)=33.400     E(NOE )=12.428     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1599.685        E(kin)=786.631       temperature=981.042    |
 | Etotal =813.054    grad(E)=62.037     E(BOND)=234.004    E(ANGL)=421.708    |
 | E(IMPR)=95.184     E(VDW )=18.812     E(CDIH)=27.349     E(NOE )=15.997     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1628.551        E(kin)=807.816       temperature=1007.463   |
 | Etotal =820.735    grad(E)=65.425     E(BOND)=268.401    E(ANGL)=397.744    |
 | E(IMPR)=92.699     E(VDW )=20.570     E(CDIH)=25.779     E(NOE )=15.542     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1627.711        E(kin)=762.754       temperature=951.265    |
 | Etotal =864.957    grad(E)=65.806     E(BOND)=259.220    E(ANGL)=451.751    |
 | E(IMPR)=79.458     E(VDW )=23.758     E(CDIH)=25.662     E(NOE )=25.107     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1631.155        E(kin)=827.698       temperature=1032.259   |
 | Etotal =803.458    grad(E)=61.927     E(BOND)=256.730    E(ANGL)=375.778    |
 | E(IMPR)=84.129     E(VDW )=23.910     E(CDIH)=31.377     E(NOE )=31.534     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1641.567        E(kin)=799.433       temperature=997.009    |
 | Etotal =842.133    grad(E)=66.729     E(BOND)=261.702    E(ANGL)=440.112    |
 | E(IMPR)=75.912     E(VDW )=23.847     E(CDIH)=25.978     E(NOE )=14.581     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1582.254        E(kin)=801.028       temperature=998.998    |
 | Etotal =781.226    grad(E)=64.996     E(BOND)=263.510    E(ANGL)=381.969    |
 | E(IMPR)=71.574     E(VDW )=20.591     E(CDIH)=27.730     E(NOE )=15.852     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1612.238        E(kin)=823.971       temperature=1027.611   |
 | Etotal =788.268    grad(E)=63.931     E(BOND)=263.113    E(ANGL)=358.978    |
 | E(IMPR)=81.207     E(VDW )=20.179     E(CDIH)=35.015     E(NOE )=29.775     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1616.181        E(kin)=799.299       temperature=996.842    |
 | Etotal =816.882    grad(E)=65.865     E(BOND)=273.128    E(ANGL)=379.741    |
 | E(IMPR)=96.896     E(VDW )=20.102     E(CDIH)=30.497     E(NOE )=16.517     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1628.670        E(kin)=842.187       temperature=1050.329   |
 | Etotal =786.483    grad(E)=64.942     E(BOND)=232.399    E(ANGL)=389.115    |
 | E(IMPR)=87.885     E(VDW )=18.788     E(CDIH)=23.733     E(NOE )=34.562     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1611.879        E(kin)=799.310       temperature=996.855    |
 | Etotal =812.569    grad(E)=67.321     E(BOND)=301.033    E(ANGL)=366.465    |
 | E(IMPR)=73.930     E(VDW )=21.736     E(CDIH)=31.476     E(NOE )=17.929     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1591.257        E(kin)=815.482       temperature=1017.024   |
 | Etotal =775.775    grad(E)=63.880     E(BOND)=240.468    E(ANGL)=375.567    |
 | E(IMPR)=72.880     E(VDW )=22.876     E(CDIH)=35.134     E(NOE )=28.850     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1585.620        E(kin)=780.216       temperature=973.043    |
 | Etotal =805.404    grad(E)=65.442     E(BOND)=258.698    E(ANGL)=404.147    |
 | E(IMPR)=74.036     E(VDW )=24.412     E(CDIH)=24.460     E(NOE )=19.651     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1595.910        E(kin)=807.858       temperature=1007.515   |
 | Etotal =788.052    grad(E)=64.336     E(BOND)=253.967    E(ANGL)=381.869    |
 | E(IMPR)=77.985     E(VDW )=25.429     E(CDIH)=31.209     E(NOE )=17.593     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1610.375        E(kin)=813.769       temperature=1014.888   |
 | Etotal =796.606    grad(E)=64.190     E(BOND)=234.869    E(ANGL)=419.345    |
 | E(IMPR)=63.360     E(VDW )=22.741     E(CDIH)=40.688     E(NOE )=15.604     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1619.475        E(kin)=787.904       temperature=982.630    |
 | Etotal =831.571    grad(E)=65.079     E(BOND)=237.935    E(ANGL)=427.767    |
 | E(IMPR)=87.413     E(VDW )=19.675     E(CDIH)=39.258     E(NOE )=19.522     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1601.201        E(kin)=811.350       temperature=1011.871   |
 | Etotal =789.851    grad(E)=63.017     E(BOND)=259.332    E(ANGL)=370.980    |
 | E(IMPR)=81.602     E(VDW )=19.414     E(CDIH)=37.823     E(NOE )=20.700     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1601.604        E(kin)=815.980       temperature=1017.645   |
 | Etotal =785.624    grad(E)=63.233     E(BOND)=271.259    E(ANGL)=356.732    |
 | E(IMPR)=71.459     E(VDW )=19.500     E(CDIH)=37.339     E(NOE )=29.335     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1605.947        E(kin)=818.520       temperature=1020.813   |
 | Etotal =787.427    grad(E)=65.811     E(BOND)=270.467    E(ANGL)=342.508    |
 | E(IMPR)=91.414     E(VDW )=19.231     E(CDIH)=47.488     E(NOE )=16.320     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1600.762        E(kin)=808.986       temperature=1008.922   |
 | Etotal =791.776    grad(E)=65.190     E(BOND)=261.818    E(ANGL)=383.562    |
 | E(IMPR)=62.424     E(VDW )=20.643     E(CDIH)=37.056     E(NOE )=26.273     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1589.537        E(kin)=799.123       temperature=996.622    |
 | Etotal =790.414    grad(E)=66.843     E(BOND)=274.788    E(ANGL)=359.109    |
 | E(IMPR)=79.595     E(VDW )=20.094     E(CDIH)=40.604     E(NOE )=16.224     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1611.959        E(kin)=836.281       temperature=1042.963   |
 | Etotal =775.678    grad(E)=64.574     E(BOND)=280.463    E(ANGL)=350.286    |
 | E(IMPR)=66.739     E(VDW )=20.316     E(CDIH)=38.147     E(NOE )=19.726     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1615.610        E(kin)=814.809       temperature=1016.185   |
 | Etotal =800.801    grad(E)=65.649     E(BOND)=262.369    E(ANGL)=376.780    |
 | E(IMPR)=77.716     E(VDW )=19.709     E(CDIH)=44.508     E(NOE )=19.719     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1591.603        E(kin)=811.293       temperature=1011.800   |
 | Etotal =780.310    grad(E)=65.154     E(BOND)=244.105    E(ANGL)=374.509    |
 | E(IMPR)=81.503     E(VDW )=16.418     E(CDIH)=47.532     E(NOE )=16.243     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1612.140        E(kin)=829.817       temperature=1034.902   |
 | Etotal =782.323    grad(E)=66.034     E(BOND)=271.654    E(ANGL)=361.669    |
 | E(IMPR)=76.542     E(VDW )=15.220     E(CDIH)=45.735     E(NOE )=11.503     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1622.306        E(kin)=813.439       temperature=1014.476   |
 | Etotal =808.867    grad(E)=63.664     E(BOND)=246.034    E(ANGL)=378.873    |
 | E(IMPR)=116.291    E(VDW )=16.138     E(CDIH)=40.285     E(NOE )=11.245     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1626.586        E(kin)=783.587       temperature=977.246    |
 | Etotal =842.999    grad(E)=64.924     E(BOND)=264.176    E(ANGL)=385.593    |
 | E(IMPR)=100.852    E(VDW )=17.904     E(CDIH)=50.147     E(NOE )=24.328     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1621.218        E(kin)=813.870       temperature=1015.013   |
 | Etotal =807.348    grad(E)=66.378     E(BOND)=286.577    E(ANGL)=353.173    |
 | E(IMPR)=89.783     E(VDW )=18.479     E(CDIH)=37.160     E(NOE )=22.176     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1602.926        E(kin)=757.533       temperature=944.753    |
 | Etotal =845.393    grad(E)=66.175     E(BOND)=282.571    E(ANGL)=409.375    |
 | E(IMPR)=73.617     E(VDW )=20.215     E(CDIH)=32.837     E(NOE )=26.777     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1638.931        E(kin)=808.794       temperature=1008.684   |
 | Etotal =830.136    grad(E)=67.998     E(BOND)=317.625    E(ANGL)=345.697    |
 | E(IMPR)=85.831     E(VDW )=24.840     E(CDIH)=35.457     E(NOE )=20.687     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1639.744        E(kin)=825.156       temperature=1029.089   |
 | Etotal =814.588    grad(E)=65.433     E(BOND)=264.067    E(ANGL)=367.061    |
 | E(IMPR)=87.273     E(VDW )=26.809     E(CDIH)=49.026     E(NOE )=20.352     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1655.333        E(kin)=770.207       temperature=960.560    |
 | Etotal =885.126    grad(E)=69.253     E(BOND)=312.939    E(ANGL)=403.197    |
 | E(IMPR)=75.449     E(VDW )=29.806     E(CDIH)=47.550     E(NOE )=16.184     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1641.041        E(kin)=825.024       temperature=1028.924   |
 | Etotal =816.018    grad(E)=63.914     E(BOND)=305.394    E(ANGL)=335.934    |
 | E(IMPR)=90.126     E(VDW )=28.222     E(CDIH)=40.942     E(NOE )=15.400     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1626.651        E(kin)=790.478       temperature=985.841    |
 | Etotal =836.173    grad(E)=67.235     E(BOND)=312.872    E(ANGL)=367.384    |
 | E(IMPR)=68.122     E(VDW )=27.991     E(CDIH)=44.122     E(NOE )=15.683     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1638.285        E(kin)=782.511       temperature=975.904    |
 | Etotal =855.775    grad(E)=69.666     E(BOND)=282.157    E(ANGL)=401.788    |
 | E(IMPR)=78.932     E(VDW )=29.071     E(CDIH)=44.640     E(NOE )=19.187     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1633.057        E(kin)=803.223       temperature=1001.735   |
 | Etotal =829.834    grad(E)=66.648     E(BOND)=269.715    E(ANGL)=379.874    |
 | E(IMPR)=96.113     E(VDW )=29.156     E(CDIH)=31.658     E(NOE )=23.318     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1652.941        E(kin)=815.295       temperature=1016.790   |
 | Etotal =837.646    grad(E)=69.729     E(BOND)=301.080    E(ANGL)=361.612    |
 | E(IMPR)=98.244     E(VDW )=33.126     E(CDIH)=27.368     E(NOE )=16.217     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1631.060        E(kin)=798.912       temperature=996.359    |
 | Etotal =832.148    grad(E)=67.867     E(BOND)=288.636    E(ANGL)=387.109    |
 | E(IMPR)=73.391     E(VDW )=34.456     E(CDIH)=28.726     E(NOE )=19.831     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1641.738        E(kin)=721.841       temperature=900.240    |
 | Etotal =919.897    grad(E)=70.822     E(BOND)=311.513    E(ANGL)=435.617    |
 | E(IMPR)=78.094     E(VDW )=36.765     E(CDIH)=38.310     E(NOE )=19.597     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1634.556        E(kin)=826.363       temperature=1030.594   |
 | Etotal =808.193    grad(E)=65.068     E(BOND)=289.387    E(ANGL)=351.748    |
 | E(IMPR)=63.660     E(VDW )=37.658     E(CDIH)=45.999     E(NOE )=19.741     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1675.298        E(kin)=794.622       temperature=991.008    |
 | Etotal =880.677    grad(E)=70.033     E(BOND)=276.713    E(ANGL)=403.598    |
 | E(IMPR)=81.599     E(VDW )=40.276     E(CDIH)=50.813     E(NOE )=27.678     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1681.769        E(kin)=799.603       temperature=997.221    |
 | Etotal =882.166    grad(E)=68.895     E(BOND)=283.552    E(ANGL)=399.144    |
 | E(IMPR)=87.949     E(VDW )=39.457     E(CDIH)=46.088     E(NOE )=25.975     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1648.847        E(kin)=751.158       temperature=936.803    |
 | Etotal =897.690    grad(E)=67.726     E(BOND)=278.083    E(ANGL)=425.495    |
 | E(IMPR)=106.143    E(VDW )=32.782     E(CDIH)=32.910     E(NOE )=22.276     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1670.476        E(kin)=780.580       temperature=973.497    |
 | Etotal =889.896    grad(E)=67.835     E(BOND)=269.666    E(ANGL)=424.564    |
 | E(IMPR)=110.212    E(VDW )=28.719     E(CDIH)=34.365     E(NOE )=22.370     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1653.627        E(kin)=809.244       temperature=1009.244   |
 | Etotal =844.384    grad(E)=63.360     E(BOND)=262.377    E(ANGL)=395.455    |
 | E(IMPR)=81.412     E(VDW )=24.811     E(CDIH)=44.999     E(NOE )=35.330     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1642.623        E(kin)=834.574       temperature=1040.835   |
 | Etotal =808.048    grad(E)=66.282     E(BOND)=260.451    E(ANGL)=390.667    |
 | E(IMPR)=74.419     E(VDW )=22.807     E(CDIH)=37.503     E(NOE )=22.201     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1619.566        E(kin)=810.458       temperature=1010.759   |
 | Etotal =809.108    grad(E)=65.612     E(BOND)=266.447    E(ANGL)=396.216    |
 | E(IMPR)=69.178     E(VDW )=22.445     E(CDIH)=29.553     E(NOE )=25.270     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1620.479        E(kin)=790.866       temperature=986.324    |
 | Etotal =829.613    grad(E)=68.495     E(BOND)=272.021    E(ANGL)=380.225    |
 | E(IMPR)=83.843     E(VDW )=22.504     E(CDIH)=37.108     E(NOE )=33.912     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1656.315        E(kin)=854.761       temperature=1066.011   |
 | Etotal =801.554    grad(E)=64.866     E(BOND)=318.789    E(ANGL)=309.836    |
 | E(IMPR)=86.145     E(VDW )=21.836     E(CDIH)=42.666     E(NOE )=22.282     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1603.020        E(kin)=807.374       temperature=1006.913   |
 | Etotal =795.646    grad(E)=66.909     E(BOND)=257.484    E(ANGL)=375.271    |
 | E(IMPR)=80.239     E(VDW )=19.887     E(CDIH)=37.326     E(NOE )=25.440     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1600.028        E(kin)=789.558       temperature=984.693    |
 | Etotal =810.471    grad(E)=65.640     E(BOND)=294.475    E(ANGL)=364.690    |
 | E(IMPR)=64.783     E(VDW )=20.067     E(CDIH)=42.503     E(NOE )=23.953     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1631.282        E(kin)=817.974       temperature=1020.132   |
 | Etotal =813.308    grad(E)=66.104     E(BOND)=264.279    E(ANGL)=397.629    |
 | E(IMPR)=74.107     E(VDW )=19.381     E(CDIH)=45.211     E(NOE )=12.701     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1618.983        E(kin)=850.736       temperature=1060.991   |
 | Etotal =768.246    grad(E)=63.552     E(BOND)=234.311    E(ANGL)=371.824    |
 | E(IMPR)=78.439     E(VDW )=17.256     E(CDIH)=48.443     E(NOE )=17.973     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1612.510        E(kin)=815.280       temperature=1016.773   |
 | Etotal =797.230    grad(E)=65.327     E(BOND)=263.214    E(ANGL)=388.516    |
 | E(IMPR)=72.441     E(VDW )=16.575     E(CDIH)=41.656     E(NOE )=14.828     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1633.717        E(kin)=782.894       temperature=976.382    |
 | Etotal =850.823    grad(E)=66.663     E(BOND)=286.250    E(ANGL)=397.314    |
 | E(IMPR)=75.015     E(VDW )=15.724     E(CDIH)=49.499     E(NOE )=27.021     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1633.188        E(kin)=787.096       temperature=981.623    |
 | Etotal =846.092    grad(E)=67.008     E(BOND)=277.291    E(ANGL)=391.947    |
 | E(IMPR)=76.653     E(VDW )=15.537     E(CDIH)=60.677     E(NOE )=23.987     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1609.225        E(kin)=775.779       temperature=967.509    |
 | Etotal =833.446    grad(E)=64.315     E(BOND)=260.828    E(ANGL)=401.381    |
 | E(IMPR)=91.803     E(VDW )=14.994     E(CDIH)=45.107     E(NOE )=19.333     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1604.739        E(kin)=822.127       temperature=1025.311   |
 | Etotal =782.612    grad(E)=66.892     E(BOND)=243.518    E(ANGL)=385.097    |
 | E(IMPR)=87.988     E(VDW )=14.150     E(CDIH)=38.043     E(NOE )=13.817     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1603.709        E(kin)=826.425       temperature=1030.672   |
 | Etotal =777.284    grad(E)=63.230     E(BOND)=225.573    E(ANGL)=383.348    |
 | E(IMPR)=83.501     E(VDW )=14.958     E(CDIH)=44.024     E(NOE )=25.879     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1593.288        E(kin)=857.185       temperature=1069.034   |
 | Etotal =736.103    grad(E)=62.577     E(BOND)=217.991    E(ANGL)=373.944    |
 | E(IMPR)=79.874     E(VDW )=15.558     E(CDIH)=34.238     E(NOE )=14.498     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1586.258        E(kin)=787.650       temperature=982.314    |
 | Etotal =798.608    grad(E)=66.792     E(BOND)=274.673    E(ANGL)=361.467    |
 | E(IMPR)=84.429     E(VDW )=16.883     E(CDIH)=41.537     E(NOE )=19.619     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1607.789        E(kin)=750.829       temperature=936.393    |
 | Etotal =856.960    grad(E)=68.755     E(BOND)=268.307    E(ANGL)=434.948    |
 | E(IMPR)=81.149     E(VDW )=19.164     E(CDIH)=37.784     E(NOE )=15.609     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1603.037        E(kin)=832.241       temperature=1037.925   |
 | Etotal =770.796    grad(E)=63.116     E(BOND)=251.612    E(ANGL)=382.012    |
 | E(IMPR)=73.335     E(VDW )=20.964     E(CDIH)=27.774     E(NOE )=15.100     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1613.094        E(kin)=804.844       temperature=1003.757   |
 | Etotal =808.250    grad(E)=64.867     E(BOND)=252.160    E(ANGL)=408.518    |
 | E(IMPR)=84.383     E(VDW )=21.491     E(CDIH)=30.451     E(NOE )=11.248     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1575.770        E(kin)=757.282       temperature=944.440    |
 | Etotal =818.488    grad(E)=67.051     E(BOND)=285.864    E(ANGL)=370.512    |
 | E(IMPR)=87.189     E(VDW )=20.778     E(CDIH)=32.511     E(NOE )=21.634     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1592.757        E(kin)=840.001       temperature=1047.603   |
 | Etotal =752.756    grad(E)=63.928     E(BOND)=235.077    E(ANGL)=363.593    |
 | E(IMPR)=83.574     E(VDW )=18.754     E(CDIH)=30.284     E(NOE )=21.475     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1621.212        E(kin)=821.496       temperature=1024.524   |
 | Etotal =799.716    grad(E)=66.411     E(BOND)=272.842    E(ANGL)=379.350    |
 | E(IMPR)=73.397     E(VDW )=16.547     E(CDIH)=32.798     E(NOE )=24.782     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1584.666        E(kin)=778.844       temperature=971.331    |
 | Etotal =805.822    grad(E)=66.158     E(BOND)=257.672    E(ANGL)=402.746    |
 | E(IMPR)=66.873     E(VDW )=15.528     E(CDIH)=38.047     E(NOE )=24.957     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1617.638        E(kin)=793.404       temperature=989.490    |
 | Etotal =824.234    grad(E)=66.552     E(BOND)=282.271    E(ANGL)=391.340    |
 | E(IMPR)=72.910     E(VDW )=15.487     E(CDIH)=40.362     E(NOE )=21.863     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1596.776        E(kin)=789.214       temperature=984.265    |
 | Etotal =807.561    grad(E)=66.021     E(BOND)=280.401    E(ANGL)=371.286    |
 | E(IMPR)=74.437     E(VDW )=14.386     E(CDIH)=40.482     E(NOE )=26.569     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1607.347        E(kin)=800.862       temperature=998.791    |
 | Etotal =806.485    grad(E)=66.566     E(BOND)=267.098    E(ANGL)=385.585    |
 | E(IMPR)=78.551     E(VDW )=14.998     E(CDIH)=34.685     E(NOE )=25.568     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1573.596        E(kin)=786.835       temperature=981.297    |
 | Etotal =786.762    grad(E)=64.985     E(BOND)=274.781    E(ANGL)=360.070    |
 | E(IMPR)=82.462     E(VDW )=16.031     E(CDIH)=30.547     E(NOE )=22.870     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1572.116        E(kin)=768.981       temperature=959.031    |
 | Etotal =803.134    grad(E)=66.890     E(BOND)=258.786    E(ANGL)=404.304    |
 | E(IMPR)=71.205     E(VDW )=18.389     E(CDIH)=28.351     E(NOE )=22.100     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1613.342        E(kin)=790.306       temperature=985.625    |
 | Etotal =823.036    grad(E)=68.943     E(BOND)=260.836    E(ANGL)=397.350    |
 | E(IMPR)=85.548     E(VDW )=19.965     E(CDIH)=28.491     E(NOE )=30.848     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1587.968        E(kin)=800.821       temperature=998.740    |
 | Etotal =787.147    grad(E)=68.384     E(BOND)=278.802    E(ANGL)=357.430    |
 | E(IMPR)=83.492     E(VDW )=19.341     E(CDIH)=21.230     E(NOE )=26.851     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1595.553        E(kin)=801.585       temperature=999.693    |
 | Etotal =793.968    grad(E)=65.537     E(BOND)=296.783    E(ANGL)=347.102    |
 | E(IMPR)=78.615     E(VDW )=21.000     E(CDIH)=31.190     E(NOE )=19.277     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1602.954        E(kin)=801.001       temperature=998.965    |
 | Etotal =801.953    grad(E)=68.532     E(BOND)=274.413    E(ANGL)=356.342    |
 | E(IMPR)=90.625     E(VDW )=20.412     E(CDIH)=33.802     E(NOE )=26.358     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1604.910        E(kin)=761.294       temperature=949.443    |
 | Etotal =843.616    grad(E)=68.288     E(BOND)=256.686    E(ANGL)=414.695    |
 | E(IMPR)=105.394    E(VDW )=18.937     E(CDIH)=27.922     E(NOE )=19.981     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1591.608        E(kin)=830.835       temperature=1036.171   |
 | Etotal =760.773    grad(E)=66.275     E(BOND)=250.944    E(ANGL)=375.101    |
 | E(IMPR)=82.453     E(VDW )=15.781     E(CDIH)=24.857     E(NOE )=11.637     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1584.843        E(kin)=792.329       temperature=988.149    |
 | Etotal =792.514    grad(E)=67.676     E(BOND)=274.985    E(ANGL)=376.641    |
 | E(IMPR)=79.973     E(VDW )=14.229     E(CDIH)=24.685     E(NOE )=22.001     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1578.877        E(kin)=798.150       temperature=995.409    |
 | Etotal =780.726    grad(E)=64.756     E(BOND)=243.749    E(ANGL)=402.043    |
 | E(IMPR)=70.884     E(VDW )=14.648     E(CDIH)=24.817     E(NOE )=24.585     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1564.595        E(kin)=817.636       temperature=1019.711   |
 | Etotal =746.959    grad(E)=63.553     E(BOND)=269.669    E(ANGL)=350.485    |
 | E(IMPR)=73.316     E(VDW )=13.931     E(CDIH)=27.095     E(NOE )=12.463     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1598.665        E(kin)=842.864       temperature=1051.173   |
 | Etotal =755.801    grad(E)=65.894     E(BOND)=280.949    E(ANGL)=346.816    |
 | E(IMPR)=65.158     E(VDW )=13.779     E(CDIH)=33.711     E(NOE )=15.389     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2746.621        E(kin)=838.115       temperature=1045.250   |
 | Etotal =1908.506   grad(E)=147.396    E(BOND)=254.000    E(ANGL)=876.110    |
 | E(IMPR)=708.755    E(VDW )=13.520     E(CDIH)=37.498     E(NOE )=18.623     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1797.565        E(kin)=810.868       temperature=1011.270   |
 | Etotal =986.697    grad(E)=102.929    E(BOND)=282.164    E(ANGL)=467.065    |
 | E(IMPR)=165.792    E(VDW )=12.675     E(CDIH)=38.646     E(NOE )=20.355     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1722.952        E(kin)=795.954       temperature=992.670    |
 | Etotal =926.997    grad(E)=103.536    E(BOND)=263.522    E(ANGL)=449.187    |
 | E(IMPR)=147.708    E(VDW )=12.311     E(CDIH)=36.170     E(NOE )=18.099     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1724.352        E(kin)=802.081       temperature=1000.311   |
 | Etotal =922.271    grad(E)=97.013     E(BOND)=265.955    E(ANGL)=448.221    |
 | E(IMPR)=143.475    E(VDW )=12.883     E(CDIH)=32.043     E(NOE )=19.695     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1659.586        E(kin)=785.770       temperature=979.969    |
 | Etotal =873.816    grad(E)=95.105     E(BOND)=282.594    E(ANGL)=403.841    |
 | E(IMPR)=119.714    E(VDW )=11.855     E(CDIH)=37.569     E(NOE )=18.242     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1709.989        E(kin)=740.202       temperature=923.140    |
 | Etotal =969.787    grad(E)=101.278    E(BOND)=326.125    E(ANGL)=454.300    |
 | E(IMPR)=117.040    E(VDW )=13.096     E(CDIH)=40.634     E(NOE )=18.592     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1694.244        E(kin)=750.625       temperature=936.139    |
 | Etotal =943.619    grad(E)=101.722    E(BOND)=287.061    E(ANGL)=469.718    |
 | E(IMPR)=110.613    E(VDW )=12.881     E(CDIH)=40.358     E(NOE )=22.989     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1677.943        E(kin)=807.936       temperature=1007.613   |
 | Etotal =870.007    grad(E)=95.282     E(BOND)=279.329    E(ANGL)=411.568    |
 | E(IMPR)=111.425    E(VDW )=12.463     E(CDIH)=33.386     E(NOE )=21.834     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1689.075        E(kin)=853.649       temperature=1064.624   |
 | Etotal =835.425    grad(E)=91.624     E(BOND)=283.564    E(ANGL)=382.843    |
 | E(IMPR)=93.066     E(VDW )=12.253     E(CDIH)=41.055     E(NOE )=22.644     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1707.440        E(kin)=844.232       temperature=1052.879   |
 | Etotal =863.209    grad(E)=94.802     E(BOND)=263.574    E(ANGL)=411.749    |
 | E(IMPR)=112.317    E(VDW )=13.896     E(CDIH)=44.440     E(NOE )=17.233     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1704.439        E(kin)=828.726       temperature=1033.541   |
 | Etotal =875.713    grad(E)=94.397     E(BOND)=286.465    E(ANGL)=402.856    |
 | E(IMPR)=117.097    E(VDW )=15.433     E(CDIH)=38.762     E(NOE )=15.100     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1715.489        E(kin)=783.142       temperature=976.692    |
 | Etotal =932.347    grad(E)=100.076    E(BOND)=289.241    E(ANGL)=441.261    |
 | E(IMPR)=119.804    E(VDW )=14.086     E(CDIH)=41.911     E(NOE )=26.043     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1705.237        E(kin)=789.629       temperature=984.782    |
 | Etotal =915.608    grad(E)=103.195    E(BOND)=296.776    E(ANGL)=448.022    |
 | E(IMPR)=107.469    E(VDW )=14.883     E(CDIH)=32.554     E(NOE )=15.904     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1693.609        E(kin)=815.697       temperature=1017.293   |
 | Etotal =877.912    grad(E)=94.958     E(BOND)=317.382    E(ANGL)=405.233    |
 | E(IMPR)=90.371     E(VDW )=14.497     E(CDIH)=29.990     E(NOE )=20.439     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1706.818        E(kin)=877.862       temperature=1094.821   |
 | Etotal =828.955    grad(E)=93.896     E(BOND)=257.082    E(ANGL)=433.736    |
 | E(IMPR)=74.622     E(VDW )=14.194     E(CDIH)=27.920     E(NOE )=21.401     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1666.725        E(kin)=834.953       temperature=1041.308   |
 | Etotal =831.771    grad(E)=94.596     E(BOND)=280.970    E(ANGL)=376.618    |
 | E(IMPR)=112.858    E(VDW )=14.467     E(CDIH)=30.950     E(NOE )=15.909     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1708.158        E(kin)=798.537       temperature=995.892    |
 | Etotal =909.621    grad(E)=98.014     E(BOND)=299.674    E(ANGL)=429.539    |
 | E(IMPR)=98.585     E(VDW )=14.770     E(CDIH)=36.355     E(NOE )=30.698     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1672.490        E(kin)=846.294       temperature=1055.451   |
 | Etotal =826.196    grad(E)=93.306     E(BOND)=256.283    E(ANGL)=407.289    |
 | E(IMPR)=103.577    E(VDW )=15.994     E(CDIH)=27.861     E(NOE )=15.192     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1689.592        E(kin)=860.783       temperature=1073.521   |
 | Etotal =828.809    grad(E)=88.719     E(BOND)=257.941    E(ANGL)=407.361    |
 | E(IMPR)=90.491     E(VDW )=16.283     E(CDIH)=30.995     E(NOE )=25.739     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1697.909        E(kin)=819.553       temperature=1022.102   |
 | Etotal =878.356    grad(E)=93.170     E(BOND)=288.593    E(ANGL)=405.444    |
 | E(IMPR)=102.263    E(VDW )=17.388     E(CDIH)=40.045     E(NOE )=24.623     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1712.341        E(kin)=804.290       temperature=1003.066   |
 | Etotal =908.051    grad(E)=96.586     E(BOND)=284.049    E(ANGL)=442.590    |
 | E(IMPR)=103.124    E(VDW )=18.279     E(CDIH)=39.360     E(NOE )=20.649     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1700.498        E(kin)=780.304       temperature=973.152    |
 | Etotal =920.193    grad(E)=101.581    E(BOND)=295.407    E(ANGL)=443.741    |
 | E(IMPR)=95.913     E(VDW )=18.647     E(CDIH)=42.277     E(NOE )=24.209     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1706.729        E(kin)=783.515       temperature=977.157    |
 | Etotal =923.214    grad(E)=93.196     E(BOND)=257.029    E(ANGL)=462.957    |
 | E(IMPR)=126.130    E(VDW )=19.823     E(CDIH)=34.726     E(NOE )=22.549     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1690.923        E(kin)=818.335       temperature=1020.582   |
 | Etotal =872.588    grad(E)=94.891     E(BOND)=258.434    E(ANGL)=423.359    |
 | E(IMPR)=119.112    E(VDW )=20.580     E(CDIH)=32.200     E(NOE )=18.903     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1717.333        E(kin)=807.794       temperature=1007.436   |
 | Etotal =909.539    grad(E)=98.620     E(BOND)=326.233    E(ANGL)=411.233    |
 | E(IMPR)=88.512     E(VDW )=19.733     E(CDIH)=41.048     E(NOE )=22.779     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1712.705        E(kin)=801.616       temperature=999.732    |
 | Etotal =911.088    grad(E)=101.067    E(BOND)=265.917    E(ANGL)=448.042    |
 | E(IMPR)=121.541    E(VDW )=19.120     E(CDIH)=39.477     E(NOE )=16.991     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1708.879        E(kin)=807.004       temperature=1006.451   |
 | Etotal =901.874    grad(E)=97.054     E(BOND)=301.120    E(ANGL)=409.075    |
 | E(IMPR)=113.964    E(VDW )=18.726     E(CDIH)=34.739     E(NOE )=24.249     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1685.419        E(kin)=794.327       temperature=990.641    |
 | Etotal =891.092    grad(E)=97.379     E(BOND)=301.935    E(ANGL)=424.883    |
 | E(IMPR)=95.450     E(VDW )=18.154     E(CDIH)=28.312     E(NOE )=22.359     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1690.436        E(kin)=797.636       temperature=994.767    |
 | Etotal =892.800    grad(E)=96.020     E(BOND)=276.963    E(ANGL)=434.167    |
 | E(IMPR)=111.436    E(VDW )=18.109     E(CDIH)=34.522     E(NOE )=17.603     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1703.367        E(kin)=789.522       temperature=984.648    |
 | Etotal =913.845    grad(E)=97.238     E(BOND)=256.308    E(ANGL)=462.843    |
 | E(IMPR)=126.345    E(VDW )=18.182     E(CDIH)=32.500     E(NOE )=17.668     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1696.331        E(kin)=834.032       temperature=1040.158   |
 | Etotal =862.299    grad(E)=95.197     E(BOND)=270.674    E(ANGL)=425.943    |
 | E(IMPR)=97.823     E(VDW )=15.087     E(CDIH)=34.936     E(NOE )=17.835     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1677.889        E(kin)=825.049       temperature=1028.955   |
 | Etotal =852.840    grad(E)=97.600     E(BOND)=269.425    E(ANGL)=416.982    |
 | E(IMPR)=110.528    E(VDW )=15.040     E(CDIH)=26.253     E(NOE )=14.612     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1681.310        E(kin)=847.497       temperature=1056.951   |
 | Etotal =833.813    grad(E)=95.371     E(BOND)=298.978    E(ANGL)=351.208    |
 | E(IMPR)=107.083    E(VDW )=15.755     E(CDIH)=39.133     E(NOE )=21.657     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1667.513        E(kin)=835.679       temperature=1042.213   |
 | Etotal =831.834    grad(E)=95.762     E(BOND)=250.738    E(ANGL)=389.403    |
 | E(IMPR)=131.647    E(VDW )=17.191     E(CDIH)=29.091     E(NOE )=13.763     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1704.828        E(kin)=840.238       temperature=1047.899   |
 | Etotal =864.590    grad(E)=96.247     E(BOND)=273.293    E(ANGL)=415.436    |
 | E(IMPR)=111.590    E(VDW )=17.647     E(CDIH)=26.186     E(NOE )=20.438     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1705.237        E(kin)=794.939       temperature=991.404    |
 | Etotal =910.298    grad(E)=98.171     E(BOND)=276.685    E(ANGL)=448.613    |
 | E(IMPR)=124.374    E(VDW )=19.211     E(CDIH)=31.124     E(NOE )=10.290     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1729.011        E(kin)=809.974       temperature=1010.155   |
 | Etotal =919.036    grad(E)=99.088     E(BOND)=269.542    E(ANGL)=439.038    |
 | E(IMPR)=123.971    E(VDW )=19.931     E(CDIH)=40.784     E(NOE )=25.770     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1724.213        E(kin)=866.257       temperature=1080.348   |
 | Etotal =857.956    grad(E)=100.847    E(BOND)=317.174    E(ANGL)=330.317    |
 | E(IMPR)=134.720    E(VDW )=19.664     E(CDIH)=41.071     E(NOE )=15.009     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1715.257        E(kin)=846.858       temperature=1056.154   |
 | Etotal =868.399    grad(E)=96.474     E(BOND)=222.429    E(ANGL)=424.288    |
 | E(IMPR)=140.821    E(VDW )=21.103     E(CDIH)=37.704     E(NOE )=22.053     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1698.180        E(kin)=829.035       temperature=1033.927   |
 | Etotal =869.144    grad(E)=92.727     E(BOND)=278.664    E(ANGL)=408.668    |
 | E(IMPR)=100.326    E(VDW )=19.462     E(CDIH)=37.235     E(NOE )=24.789     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1705.813        E(kin)=825.576       temperature=1029.613   |
 | Etotal =880.237    grad(E)=98.886     E(BOND)=315.224    E(ANGL)=394.744    |
 | E(IMPR)=112.530    E(VDW )=19.683     E(CDIH)=26.545     E(NOE )=11.511     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1734.198        E(kin)=806.436       temperature=1005.742   |
 | Etotal =927.762    grad(E)=100.546    E(BOND)=297.924    E(ANGL)=410.095    |
 | E(IMPR)=137.298    E(VDW )=21.429     E(CDIH)=28.872     E(NOE )=32.145     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1695.026        E(kin)=838.506       temperature=1045.739   |
 | Etotal =856.520    grad(E)=99.190     E(BOND)=295.938    E(ANGL)=334.098    |
 | E(IMPR)=150.970    E(VDW )=21.858     E(CDIH)=31.136     E(NOE )=22.519     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1688.881        E(kin)=804.261       temperature=1003.030   |
 | Etotal =884.620    grad(E)=98.423     E(BOND)=254.147    E(ANGL)=404.783    |
 | E(IMPR)=153.018    E(VDW )=21.086     E(CDIH)=33.092     E(NOE )=18.493     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1707.662        E(kin)=841.287       temperature=1049.207   |
 | Etotal =866.375    grad(E)=103.142    E(BOND)=261.756    E(ANGL)=375.687    |
 | E(IMPR)=147.732    E(VDW )=21.109     E(CDIH)=39.364     E(NOE )=20.727     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1710.764        E(kin)=870.802       temperature=1086.016   |
 | Etotal =839.962    grad(E)=91.309     E(BOND)=252.737    E(ANGL)=383.742    |
 | E(IMPR)=116.160    E(VDW )=19.260     E(CDIH)=49.828     E(NOE )=18.235     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1694.086        E(kin)=796.879       temperature=993.824    |
 | Etotal =897.207    grad(E)=95.419     E(BOND)=286.793    E(ANGL)=418.577    |
 | E(IMPR)=115.440    E(VDW )=17.597     E(CDIH)=39.870     E(NOE )=18.929     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1710.543        E(kin)=770.747       temperature=961.233    |
 | Etotal =939.796    grad(E)=101.516    E(BOND)=276.822    E(ANGL)=454.788    |
 | E(IMPR)=126.541    E(VDW )=16.233     E(CDIH)=39.934     E(NOE )=25.478     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1717.789        E(kin)=823.819       temperature=1027.422   |
 | Etotal =893.970    grad(E)=98.546     E(BOND)=287.686    E(ANGL)=387.384    |
 | E(IMPR)=120.542    E(VDW )=15.473     E(CDIH)=45.987     E(NOE )=36.899     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1743.127        E(kin)=812.476       temperature=1013.275   |
 | Etotal =930.651    grad(E)=100.655    E(BOND)=288.897    E(ANGL)=372.229    |
 | E(IMPR)=167.276    E(VDW )=16.135     E(CDIH)=40.773     E(NOE )=45.342     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1698.127        E(kin)=782.661       temperature=976.091    |
 | Etotal =915.466    grad(E)=96.629     E(BOND)=273.019    E(ANGL)=438.843    |
 | E(IMPR)=122.585    E(VDW )=14.868     E(CDIH)=38.312     E(NOE )=27.840     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1674.646        E(kin)=820.173       temperature=1022.875   |
 | Etotal =854.472    grad(E)=93.602     E(BOND)=250.216    E(ANGL)=417.786    |
 | E(IMPR)=118.371    E(VDW )=15.454     E(CDIH)=36.306     E(NOE )=16.338     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1657.778        E(kin)=815.865       temperature=1017.502   |
 | Etotal =841.912    grad(E)=95.333     E(BOND)=280.347    E(ANGL)=394.548    |
 | E(IMPR)=95.123     E(VDW )=16.421     E(CDIH)=39.157     E(NOE )=16.317     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1698.729        E(kin)=774.256       temperature=965.609    |
 | Etotal =924.473    grad(E)=95.322     E(BOND)=323.787    E(ANGL)=371.072    |
 | E(IMPR)=143.004    E(VDW )=17.891     E(CDIH)=40.918     E(NOE )=27.800     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1709.352        E(kin)=817.692       temperature=1019.780   |
 | Etotal =891.660    grad(E)=95.964     E(BOND)=315.538    E(ANGL)=395.455    |
 | E(IMPR)=112.172    E(VDW )=18.761     E(CDIH)=32.363     E(NOE )=17.371     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1690.113        E(kin)=796.527       temperature=993.384    |
 | Etotal =893.587    grad(E)=96.500     E(BOND)=298.250    E(ANGL)=440.522    |
 | E(IMPR)=95.140     E(VDW )=16.639     E(CDIH)=24.024     E(NOE )=19.012     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1709.983        E(kin)=758.899       temperature=946.457    |
 | Etotal =951.084    grad(E)=97.155     E(BOND)=334.917    E(ANGL)=437.212    |
 | E(IMPR)=108.006    E(VDW )=15.439     E(CDIH)=30.894     E(NOE )=24.616     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1712.703        E(kin)=782.265       temperature=975.598    |
 | Etotal =930.438    grad(E)=96.554     E(BOND)=313.702    E(ANGL)=438.995    |
 | E(IMPR)=105.973    E(VDW )=15.745     E(CDIH)=29.970     E(NOE )=26.053     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1703.031        E(kin)=830.647       temperature=1035.937   |
 | Etotal =872.384    grad(E)=92.901     E(BOND)=284.490    E(ANGL)=395.892    |
 | E(IMPR)=102.605    E(VDW )=16.863     E(CDIH)=38.251     E(NOE )=34.283     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1695.223        E(kin)=770.461       temperature=960.877    |
 | Etotal =924.761    grad(E)=97.054     E(BOND)=331.752    E(ANGL)=411.396    |
 | E(IMPR)=108.480    E(VDW )=17.779     E(CDIH)=30.200     E(NOE )=25.155     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1681.256        E(kin)=787.314       temperature=981.894    |
 | Etotal =893.942    grad(E)=94.280     E(BOND)=319.214    E(ANGL)=374.325    |
 | E(IMPR)=115.722    E(VDW )=17.734     E(CDIH)=46.423     E(NOE )=20.524     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1694.670        E(kin)=806.712       temperature=1006.087   |
 | Etotal =887.957    grad(E)=95.460     E(BOND)=296.942    E(ANGL)=413.627    |
 | E(IMPR)=102.204    E(VDW )=17.995     E(CDIH)=34.418     E(NOE )=22.772     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1713.129        E(kin)=797.382       temperature=994.451    |
 | Etotal =915.747    grad(E)=95.364     E(BOND)=292.190    E(ANGL)=431.213    |
 | E(IMPR)=104.585    E(VDW )=19.203     E(CDIH)=39.393     E(NOE )=29.164     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1696.938        E(kin)=821.936       temperature=1025.074   |
 | Etotal =875.001    grad(E)=93.507     E(BOND)=289.915    E(ANGL)=420.488    |
 | E(IMPR)=92.731     E(VDW )=18.839     E(CDIH)=32.985     E(NOE )=20.043     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1684.762        E(kin)=723.968       temperature=902.892    |
 | Etotal =960.794    grad(E)=99.002     E(BOND)=343.897    E(ANGL)=392.588    |
 | E(IMPR)=144.402    E(VDW )=16.373     E(CDIH)=31.071     E(NOE )=32.463     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1684.014        E(kin)=812.469       temperature=1013.267   |
 | Etotal =871.545    grad(E)=97.681     E(BOND)=260.576    E(ANGL)=421.779    |
 | E(IMPR)=109.239    E(VDW )=15.594     E(CDIH)=36.109     E(NOE )=28.247     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1689.890        E(kin)=803.401       temperature=1001.958   |
 | Etotal =886.488    grad(E)=95.773     E(BOND)=314.402    E(ANGL)=374.624    |
 | E(IMPR)=117.286    E(VDW )=15.759     E(CDIH)=43.086     E(NOE )=21.332     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1668.864        E(kin)=756.813       temperature=943.856    |
 | Etotal =912.050    grad(E)=97.845     E(BOND)=298.954    E(ANGL)=439.140    |
 | E(IMPR)=112.683    E(VDW )=16.034     E(CDIH)=33.776     E(NOE )=11.463     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1674.126        E(kin)=837.633       temperature=1044.649   |
 | Etotal =836.493    grad(E)=94.386     E(BOND)=280.591    E(ANGL)=365.232    |
 | E(IMPR)=126.047    E(VDW )=16.218     E(CDIH)=36.539     E(NOE )=11.866     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1688.516        E(kin)=833.214       temperature=1039.138   |
 | Etotal =855.302    grad(E)=96.648     E(BOND)=283.430    E(ANGL)=382.983    |
 | E(IMPR)=113.806    E(VDW )=17.179     E(CDIH)=40.659     E(NOE )=17.245     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1731.125        E(kin)=847.008       temperature=1056.342   |
 | Etotal =884.117    grad(E)=95.018     E(BOND)=262.605    E(ANGL)=412.692    |
 | E(IMPR)=111.147    E(VDW )=17.216     E(CDIH)=54.466     E(NOE )=25.992     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1703.323        E(kin)=837.701       temperature=1044.735   |
 | Etotal =865.622    grad(E)=92.469     E(BOND)=305.342    E(ANGL)=371.720    |
 | E(IMPR)=99.953     E(VDW )=17.342     E(CDIH)=46.364     E(NOE )=24.901     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1711.085        E(kin)=844.859       temperature=1053.662   |
 | Etotal =866.226    grad(E)=96.977     E(BOND)=232.485    E(ANGL)=413.762    |
 | E(IMPR)=126.081    E(VDW )=18.534     E(CDIH)=50.923     E(NOE )=24.442     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1710.815        E(kin)=805.383       temperature=1004.429   |
 | Etotal =905.432    grad(E)=97.542     E(BOND)=265.122    E(ANGL)=438.205    |
 | E(IMPR)=102.490    E(VDW )=18.092     E(CDIH)=52.780     E(NOE )=28.743     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1698.338        E(kin)=806.571       temperature=1005.911   |
 | Etotal =891.767    grad(E)=96.339     E(BOND)=281.406    E(ANGL)=424.415    |
 | E(IMPR)=89.691     E(VDW )=18.037     E(CDIH)=50.600     E(NOE )=27.618     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1697.115        E(kin)=818.599       temperature=1020.911   |
 | Etotal =878.517    grad(E)=94.390     E(BOND)=291.315    E(ANGL)=405.197    |
 | E(IMPR)=94.000     E(VDW )=16.832     E(CDIH)=48.736     E(NOE )=22.436     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1687.883        E(kin)=791.531       temperature=987.153    |
 | Etotal =896.352    grad(E)=93.474     E(BOND)=268.484    E(ANGL)=418.948    |
 | E(IMPR)=107.895    E(VDW )=17.231     E(CDIH)=58.487     E(NOE )=25.307     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1710.702        E(kin)=806.797       temperature=1006.192   |
 | Etotal =903.905    grad(E)=97.772     E(BOND)=279.516    E(ANGL)=424.021    |
 | E(IMPR)=107.853    E(VDW )=17.140     E(CDIH)=50.627     E(NOE )=24.748     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1723.297        E(kin)=824.974       temperature=1028.862   |
 | Etotal =898.323    grad(E)=97.583     E(BOND)=285.331    E(ANGL)=440.452    |
 | E(IMPR)=91.753     E(VDW )=16.909     E(CDIH)=44.163     E(NOE )=19.716     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1700.069        E(kin)=851.779       temperature=1062.291   |
 | Etotal =848.290    grad(E)=95.320     E(BOND)=261.689    E(ANGL)=406.466    |
 | E(IMPR)=95.876     E(VDW )=17.649     E(CDIH)=40.776     E(NOE )=25.834     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1686.359        E(kin)=830.831       temperature=1036.166   |
 | Etotal =855.528    grad(E)=96.016     E(BOND)=257.113    E(ANGL)=439.706    |
 | E(IMPR)=91.863     E(VDW )=17.494     E(CDIH)=38.548     E(NOE )=10.804     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1699.848        E(kin)=800.499       temperature=998.338    |
 | Etotal =899.349    grad(E)=99.693     E(BOND)=278.875    E(ANGL)=444.618    |
 | E(IMPR)=97.783     E(VDW )=17.310     E(CDIH)=35.254     E(NOE )=25.509     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1717.930        E(kin)=806.372       temperature=1005.662   |
 | Etotal =911.558    grad(E)=98.539     E(BOND)=318.277    E(ANGL)=399.103    |
 | E(IMPR)=111.202    E(VDW )=16.830     E(CDIH)=37.441     E(NOE )=28.706     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1675.077        E(kin)=822.919       temperature=1026.299   |
 | Etotal =852.159    grad(E)=89.525     E(BOND)=274.378    E(ANGL)=388.853    |
 | E(IMPR)=105.960    E(VDW )=16.497     E(CDIH)=35.407     E(NOE )=31.064     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1680.938        E(kin)=823.523       temperature=1027.053   |
 | Etotal =857.415    grad(E)=92.416     E(BOND)=272.663    E(ANGL)=423.939    |
 | E(IMPR)=85.763     E(VDW )=19.553     E(CDIH)=45.509     E(NOE )=9.988      |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1730.153        E(kin)=833.414       temperature=1039.388   |
 | Etotal =896.739    grad(E)=91.475     E(BOND)=332.658    E(ANGL)=365.805    |
 | E(IMPR)=109.981    E(VDW )=20.095     E(CDIH)=56.662     E(NOE )=11.539     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1717.608        E(kin)=829.451       temperature=1034.445   |
 | Etotal =888.158    grad(E)=94.784     E(BOND)=304.034    E(ANGL)=396.477    |
 | E(IMPR)=112.814    E(VDW )=20.491     E(CDIH)=42.922     E(NOE )=11.418     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1699.989        E(kin)=829.777       temperature=1034.852   |
 | Etotal =870.212    grad(E)=92.375     E(BOND)=316.527    E(ANGL)=399.153    |
 | E(IMPR)=82.275     E(VDW )=20.865     E(CDIH)=39.000     E(NOE )=12.392     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1667.617        E(kin)=830.642       temperature=1035.931   |
 | Etotal =836.975    grad(E)=90.689     E(BOND)=245.036    E(ANGL)=421.770    |
 | E(IMPR)=95.241     E(VDW )=20.767     E(CDIH)=40.601     E(NOE )=13.559     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1682.437        E(kin)=794.502       temperature=990.859    |
 | Etotal =887.935    grad(E)=97.417     E(BOND)=327.362    E(ANGL)=383.778    |
 | E(IMPR)=106.080    E(VDW )=21.917     E(CDIH)=31.664     E(NOE )=17.134     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1691.015        E(kin)=811.724       temperature=1012.338   |
 | Etotal =879.290    grad(E)=97.445     E(BOND)=313.497    E(ANGL)=426.377    |
 | E(IMPR)=76.846     E(VDW )=21.298     E(CDIH)=28.564     E(NOE )=12.709     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1652.478        E(kin)=777.190       temperature=969.269    |
 | Etotal =875.287    grad(E)=95.964     E(BOND)=311.807    E(ANGL)=370.398    |
 | E(IMPR)=116.278    E(VDW )=20.013     E(CDIH)=24.005     E(NOE )=32.786     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1681.737        E(kin)=831.757       temperature=1037.322   |
 | Etotal =849.980    grad(E)=95.910     E(BOND)=281.591    E(ANGL)=377.508    |
 | E(IMPR)=112.457    E(VDW )=18.998     E(CDIH)=26.702     E(NOE )=32.723     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1671.553        E(kin)=816.261       temperature=1017.995   |
 | Etotal =855.292    grad(E)=94.475     E(BOND)=274.108    E(ANGL)=400.112    |
 | E(IMPR)=106.190    E(VDW )=17.461     E(CDIH)=38.790     E(NOE )=18.631     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1721.835        E(kin)=822.521       temperature=1025.803   |
 | Etotal =899.314    grad(E)=98.188     E(BOND)=267.524    E(ANGL)=398.586    |
 | E(IMPR)=139.122    E(VDW )=15.759     E(CDIH)=51.322     E(NOE )=27.001     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1719.220        E(kin)=743.763       temperature=927.580    |
 | Etotal =975.457    grad(E)=101.011    E(BOND)=341.206    E(ANGL)=423.625    |
 | E(IMPR)=124.932    E(VDW )=16.135     E(CDIH)=46.783     E(NOE )=22.776     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1691.016        E(kin)=808.673       temperature=1008.532   |
 | Etotal =882.343    grad(E)=95.366     E(BOND)=321.105    E(ANGL)=389.310    |
 | E(IMPR)=97.550     E(VDW )=16.020     E(CDIH)=42.599     E(NOE )=15.758     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1675.862        E(kin)=886.591       temperature=1105.707   |
 | Etotal =789.271    grad(E)=91.040     E(BOND)=312.209    E(ANGL)=342.292    |
 | E(IMPR)=80.364     E(VDW )=17.497     E(CDIH)=26.129     E(NOE )=10.780     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1665.671        E(kin)=771.377       temperature=962.019    |
 | Etotal =894.294    grad(E)=98.703     E(BOND)=316.578    E(ANGL)=399.217    |
 | E(IMPR)=107.053    E(VDW )=18.846     E(CDIH)=22.577     E(NOE )=30.023     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1671.446        E(kin)=826.344       temperature=1030.570   |
 | Etotal =845.102    grad(E)=96.102     E(BOND)=298.419    E(ANGL)=382.493    |
 | E(IMPR)=98.916     E(VDW )=20.022     E(CDIH)=26.285     E(NOE )=18.966     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1694.126        E(kin)=771.053       temperature=961.615    |
 | Etotal =923.073    grad(E)=102.388    E(BOND)=327.791    E(ANGL)=405.230    |
 | E(IMPR)=120.921    E(VDW )=18.497     E(CDIH)=32.175     E(NOE )=18.457     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1678.103        E(kin)=815.531       temperature=1017.085   |
 | Etotal =862.573    grad(E)=95.665     E(BOND)=276.660    E(ANGL)=413.062    |
 | E(IMPR)=108.628    E(VDW )=18.152     E(CDIH)=35.280     E(NOE )=10.792     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1669.852        E(kin)=792.030       temperature=987.776    |
 | Etotal =877.823    grad(E)=95.760     E(BOND)=275.225    E(ANGL)=408.852    |
 | E(IMPR)=123.238    E(VDW )=17.184     E(CDIH)=28.602     E(NOE )=24.722     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1694.361        E(kin)=819.845       temperature=1022.465   |
 | Etotal =874.517    grad(E)=96.942     E(BOND)=280.052    E(ANGL)=399.152    |
 | E(IMPR)=111.295    E(VDW )=15.550     E(CDIH)=40.173     E(NOE )=28.294     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1683.529        E(kin)=786.596       temperature=980.998    |
 | Etotal =896.933    grad(E)=99.142     E(BOND)=313.850    E(ANGL)=385.019    |
 | E(IMPR)=113.968    E(VDW )=15.411     E(CDIH)=43.901     E(NOE )=24.783     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1718.473        E(kin)=789.093       temperature=984.114    |
 | Etotal =929.380    grad(E)=97.677     E(BOND)=288.551    E(ANGL)=441.774    |
 | E(IMPR)=105.339    E(VDW )=16.424     E(CDIH)=51.215     E(NOE )=26.076     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1714.991        E(kin)=782.628       temperature=976.050    |
 | Etotal =932.363    grad(E)=100.666    E(BOND)=311.300    E(ANGL)=434.416    |
 | E(IMPR)=102.315    E(VDW )=16.906     E(CDIH)=47.530     E(NOE )=19.896     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1725.482        E(kin)=749.614       temperature=934.877    |
 | Etotal =975.868    grad(E)=102.547    E(BOND)=331.200    E(ANGL)=456.147    |
 | E(IMPR)=114.338    E(VDW )=19.073     E(CDIH)=38.422     E(NOE )=16.688     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1709.579        E(kin)=821.487       temperature=1024.514   |
 | Etotal =888.091    grad(E)=95.271     E(BOND)=309.097    E(ANGL)=396.543    |
 | E(IMPR)=90.546     E(VDW )=21.298     E(CDIH)=47.483     E(NOE )=23.123     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1736.138        E(kin)=755.540       temperature=942.268    |
 | Etotal =980.597    grad(E)=102.650    E(BOND)=328.080    E(ANGL)=443.003    |
 | E(IMPR)=110.084    E(VDW )=23.247     E(CDIH)=42.515     E(NOE )=33.668     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1697.800        E(kin)=815.930       temperature=1017.583   |
 | Etotal =881.870    grad(E)=95.828     E(BOND)=311.076    E(ANGL)=378.392    |
 | E(IMPR)=100.851    E(VDW )=21.775     E(CDIH)=36.776     E(NOE )=33.000     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1709.878        E(kin)=788.959       temperature=983.946    |
 | Etotal =920.920    grad(E)=99.249     E(BOND)=297.227    E(ANGL)=449.354    |
 | E(IMPR)=87.554     E(VDW )=19.551     E(CDIH)=41.286     E(NOE )=25.947     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1701.658        E(kin)=818.328       temperature=1020.573   |
 | Etotal =883.330    grad(E)=96.772     E(BOND)=278.009    E(ANGL)=415.309    |
 | E(IMPR)=114.437    E(VDW )=17.797     E(CDIH)=30.014     E(NOE )=27.763     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1693.838        E(kin)=800.355       temperature=998.158    |
 | Etotal =893.483    grad(E)=96.149     E(BOND)=283.730    E(ANGL)=425.283    |
 | E(IMPR)=115.724    E(VDW )=18.053     E(CDIH)=30.998     E(NOE )=19.696     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1696.211        E(kin)=823.785       temperature=1027.379   |
 | Etotal =872.426    grad(E)=96.216     E(BOND)=292.481    E(ANGL)=419.082    |
 | E(IMPR)=100.633    E(VDW )=18.250     E(CDIH)=27.959     E(NOE )=14.022     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1713.585        E(kin)=815.001       temperature=1016.425   |
 | Etotal =898.584    grad(E)=99.413     E(BOND)=280.663    E(ANGL)=421.767    |
 | E(IMPR)=122.544    E(VDW )=16.444     E(CDIH)=34.400     E(NOE )=22.765     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1700.584        E(kin)=802.001       temperature=1000.211   |
 | Etotal =898.583    grad(E)=99.515     E(BOND)=321.812    E(ANGL)=380.556    |
 | E(IMPR)=127.481    E(VDW )=15.583     E(CDIH)=38.799     E(NOE )=14.352     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1720.003        E(kin)=808.503       temperature=1008.320   |
 | Etotal =911.500    grad(E)=100.111    E(BOND)=249.274    E(ANGL)=455.322    |
 | E(IMPR)=126.351    E(VDW )=16.229     E(CDIH)=39.819     E(NOE )=24.505     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1683.236        E(kin)=842.127       temperature=1050.254   |
 | Etotal =841.110    grad(E)=93.760     E(BOND)=252.029    E(ANGL)=415.273    |
 | E(IMPR)=91.663     E(VDW )=18.113     E(CDIH)=42.110     E(NOE )=21.923     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1688.353        E(kin)=829.702       temperature=1034.759   |
 | Etotal =858.650    grad(E)=95.961     E(BOND)=272.088    E(ANGL)=394.440    |
 | E(IMPR)=114.093    E(VDW )=19.375     E(CDIH)=37.349     E(NOE )=21.304     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1727.470        E(kin)=772.702       temperature=963.671    |
 | Etotal =954.768    grad(E)=102.104    E(BOND)=278.628    E(ANGL)=472.135    |
 | E(IMPR)=125.342    E(VDW )=20.154     E(CDIH)=30.168     E(NOE )=28.342     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1716.163        E(kin)=838.211       temperature=1045.370   |
 | Etotal =877.953    grad(E)=97.207     E(BOND)=290.163    E(ANGL)=391.087    |
 | E(IMPR)=114.607    E(VDW )=19.585     E(CDIH)=36.672     E(NOE )=25.839     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1734.114        E(kin)=777.156       temperature=969.226    |
 | Etotal =956.958    grad(E)=100.185    E(BOND)=315.614    E(ANGL)=449.070    |
 | E(IMPR)=105.708    E(VDW )=21.987     E(CDIH)=43.158     E(NOE )=21.421     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1726.582        E(kin)=780.151       temperature=972.962    |
 | Etotal =946.431    grad(E)=101.162    E(BOND)=307.982    E(ANGL)=426.989    |
 | E(IMPR)=125.063    E(VDW )=21.712     E(CDIH)=45.046     E(NOE )=19.640     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1713.740        E(kin)=806.314       temperature=1005.591   |
 | Etotal =907.426    grad(E)=98.437     E(BOND)=293.491    E(ANGL)=410.664    |
 | E(IMPR)=116.464    E(VDW )=21.308     E(CDIH)=45.680     E(NOE )=19.818     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1718.563        E(kin)=770.104       temperature=960.431    |
 | Etotal =948.459    grad(E)=98.135     E(BOND)=280.946    E(ANGL)=448.453    |
 | E(IMPR)=141.972    E(VDW )=18.260     E(CDIH)=43.770     E(NOE )=15.058     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1704.798        E(kin)=813.565       temperature=1014.633   |
 | Etotal =891.233    grad(E)=94.521     E(BOND)=309.965    E(ANGL)=415.488    |
 | E(IMPR)=92.507     E(VDW )=16.139     E(CDIH)=39.667     E(NOE )=17.468     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1664.836        E(kin)=819.298       temperature=1021.783   |
 | Etotal =845.538    grad(E)=91.947     E(BOND)=264.681    E(ANGL)=417.787    |
 | E(IMPR)=94.721     E(VDW )=16.585     E(CDIH)=39.171     E(NOE )=12.593     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1684.548        E(kin)=802.790       temperature=1001.195   |
 | Etotal =881.758    grad(E)=94.676     E(BOND)=282.729    E(ANGL)=423.107    |
 | E(IMPR)=92.213     E(VDW )=15.696     E(CDIH)=39.069     E(NOE )=28.946     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1703.641        E(kin)=795.034       temperature=991.522    |
 | Etotal =908.607    grad(E)=98.470     E(BOND)=289.222    E(ANGL)=427.560    |
 | E(IMPR)=107.832    E(VDW )=16.267     E(CDIH)=35.223     E(NOE )=32.502     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1718.277        E(kin)=801.487       temperature=999.570    |
 | Etotal =916.790    grad(E)=99.669     E(BOND)=313.460    E(ANGL)=410.852    |
 | E(IMPR)=110.851    E(VDW )=17.053     E(CDIH)=39.573     E(NOE )=25.002     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1700.216        E(kin)=782.182       temperature=975.494    |
 | Etotal =918.034    grad(E)=99.515     E(BOND)=292.173    E(ANGL)=418.368    |
 | E(IMPR)=123.730    E(VDW )=17.341     E(CDIH)=33.846     E(NOE )=32.576     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1728.304        E(kin)=805.168       temperature=1004.161   |
 | Etotal =923.136    grad(E)=101.754    E(BOND)=255.429    E(ANGL)=469.978    |
 | E(IMPR)=115.967    E(VDW )=19.735     E(CDIH)=42.990     E(NOE )=19.036     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1695.953        E(kin)=873.213       temperature=1089.023   |
 | Etotal =822.741    grad(E)=87.929     E(BOND)=285.299    E(ANGL)=365.063    |
 | E(IMPR)=87.853     E(VDW )=19.600     E(CDIH)=41.063     E(NOE )=23.864     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3266.433        E(kin)=769.458       temperature=959.625    |
 | Etotal =2496.976   grad(E)=131.720    E(BOND)=311.492    E(ANGL)=434.909    |
 | E(IMPR)=105.336    E(VDW )=13.347     E(CDIH)=1601.717   E(NOE )=30.175     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1523.071        E(kin)=728.564       temperature=908.625    |
 | Etotal =794.507    grad(E)=72.049     E(BOND)=183.697    E(ANGL)=405.599    |
 | E(IMPR)=85.109     E(VDW )=13.936     E(CDIH)=57.786     E(NOE )=48.380     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.956447     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1527.802        E(kin)=728.564       temperature=908.625    |
 | Etotal =799.239    grad(E)=72.050     E(BOND)=183.697    E(ANGL)=405.599    |
 | E(IMPR)=85.109     E(VDW )=18.668     E(CDIH)=57.786     E(NOE )=48.380     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1516.919        E(kin)=749.748       temperature=935.044    |
 | Etotal =767.171    grad(E)=73.832     E(BOND)=200.980    E(ANGL)=347.398    |
 | E(IMPR)=80.683     E(VDW )=12.708     E(CDIH)=55.327     E(NOE )=70.076     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03894     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1521.042        E(kin)=749.748       temperature=935.044    |
 | Etotal =771.295    grad(E)=73.834     E(BOND)=200.980    E(ANGL)=347.398    |
 | E(IMPR)=80.683     E(VDW )=16.831     E(CDIH)=55.327     E(NOE )=70.076     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1433.031        E(kin)=714.155       temperature=890.655    |
 | Etotal =718.876    grad(E)=72.054     E(BOND)=173.704    E(ANGL)=332.494    |
 | E(IMPR)=74.614     E(VDW )=19.769     E(CDIH)=34.627     E(NOE )=83.667     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04783     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1439.640        E(kin)=714.155       temperature=890.655    |
 | Etotal =725.484    grad(E)=72.057     E(BOND)=173.704    E(ANGL)=332.494    |
 | E(IMPR)=74.614     E(VDW )=26.377     E(CDIH)=34.627     E(NOE )=83.667     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1370.789        E(kin)=608.246       temperature=758.571    |
 | Etotal =762.543    grad(E)=76.901     E(BOND)=187.974    E(ANGL)=357.442    |
 | E(IMPR)=86.106     E(VDW )=23.574     E(CDIH)=66.414     E(NOE )=41.033     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.948214     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1378.563        E(kin)=608.246       temperature=758.571    |
 | Etotal =770.317    grad(E)=76.905     E(BOND)=187.974    E(ANGL)=357.442    |
 | E(IMPR)=86.106     E(VDW )=31.348     E(CDIH)=66.414     E(NOE )=41.033     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1266.839        E(kin)=628.567       temperature=783.914    |
 | Etotal =638.272    grad(E)=70.657     E(BOND)=199.378    E(ANGL)=285.358    |
 | E(IMPR)=54.083     E(VDW )=14.269     E(CDIH)=36.434     E(NOE )=48.750     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04522     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1270.763        E(kin)=628.567       temperature=783.914    |
 | Etotal =642.196    grad(E)=70.657     E(BOND)=199.378    E(ANGL)=285.358    |
 | E(IMPR)=54.083     E(VDW )=18.192     E(CDIH)=36.434     E(NOE )=48.750     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1190.144        E(kin)=585.145       temperature=729.761    |
 | Etotal =604.999    grad(E)=69.975     E(BOND)=146.092    E(ANGL)=277.687    |
 | E(IMPR)=59.270     E(VDW )=38.339     E(CDIH)=18.176     E(NOE )=65.434     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04252     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1202.673        E(kin)=585.145       temperature=729.761    |
 | Etotal =617.527    grad(E)=69.982     E(BOND)=146.092    E(ANGL)=277.687    |
 | E(IMPR)=59.270     E(VDW )=50.868     E(CDIH)=18.176     E(NOE )=65.434     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1150.124        E(kin)=545.381       temperature=680.169    |
 | Etotal =604.743    grad(E)=71.120     E(BOND)=145.624    E(ANGL)=252.694    |
 | E(IMPR)=78.175     E(VDW )=27.269     E(CDIH)=19.995     E(NOE )=80.986     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04641     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1157.936        E(kin)=545.381       temperature=680.169    |
 | Etotal =612.555    grad(E)=71.137     E(BOND)=145.624    E(ANGL)=252.694    |
 | E(IMPR)=78.175     E(VDW )=35.082     E(CDIH)=19.995     E(NOE )=80.986     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1066.542        E(kin)=471.024       temperature=587.435    |
 | Etotal =595.518    grad(E)=71.798     E(BOND)=157.943    E(ANGL)=260.368    |
 | E(IMPR)=56.398     E(VDW )=36.898     E(CDIH)=37.554     E(NOE )=46.357     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.979058     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1077.283        E(kin)=471.024       temperature=587.435    |
 | Etotal =606.259    grad(E)=71.810     E(BOND)=157.943    E(ANGL)=260.368    |
 | E(IMPR)=56.398     E(VDW )=47.639     E(CDIH)=37.554     E(NOE )=46.357     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1013.404        E(kin)=443.273       temperature=552.826    |
 | Etotal =570.130    grad(E)=71.873     E(BOND)=144.792    E(ANGL)=234.155    |
 | E(IMPR)=65.391     E(VDW )=34.471     E(CDIH)=34.049     E(NOE )=57.273     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00514     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1022.672        E(kin)=443.273       temperature=552.826    |
 | Etotal =579.399    grad(E)=71.882     E(BOND)=144.792    E(ANGL)=234.155    |
 | E(IMPR)=65.391     E(VDW )=43.739     E(CDIH)=34.049     E(NOE )=57.273     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=902.857         E(kin)=403.092       temperature=502.714    |
 | Etotal =499.765    grad(E)=66.965     E(BOND)=113.766    E(ANGL)=194.036    |
 | E(IMPR)=58.501     E(VDW )=35.482     E(CDIH)=18.072     E(NOE )=79.908     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00543     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=911.808         E(kin)=403.092       temperature=502.714    |
 | Etotal =508.716    grad(E)=66.970     E(BOND)=113.766    E(ANGL)=194.036    |
 | E(IMPR)=58.501     E(VDW )=44.433     E(CDIH)=18.072     E(NOE )=79.908     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=817.195         E(kin)=350.735       temperature=437.417    |
 | Etotal =466.461    grad(E)=61.973     E(BOND)=126.226    E(ANGL)=197.121    |
 | E(IMPR)=37.720     E(VDW )=29.354     E(CDIH)=18.008     E(NOE )=58.031     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972038     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=822.892         E(kin)=350.735       temperature=437.417    |
 | Etotal =472.157    grad(E)=61.990     E(BOND)=126.226    E(ANGL)=197.121    |
 | E(IMPR)=37.720     E(VDW )=35.051     E(CDIH)=18.008     E(NOE )=58.031     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=747.571         E(kin)=338.585       temperature=422.265    |
 | Etotal =408.986    grad(E)=58.228     E(BOND)=108.525    E(ANGL)=159.344    |
 | E(IMPR)=38.202     E(VDW )=31.228     E(CDIH)=9.587      E(NOE )=62.099     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05566     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=753.416         E(kin)=338.585       temperature=422.265    |
 | Etotal =414.830    grad(E)=58.241     E(BOND)=108.525    E(ANGL)=159.344    |
 | E(IMPR)=38.202     E(VDW )=37.072     E(CDIH)=9.587      E(NOE )=62.099     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=669.122         E(kin)=277.415       temperature=345.976    |
 | Etotal =391.707    grad(E)=56.148     E(BOND)=95.178     E(ANGL)=152.468    |
 | E(IMPR)=35.812     E(VDW )=22.123     E(CDIH)=6.195      E(NOE )=79.931     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988504     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=671.139         E(kin)=277.415       temperature=345.976    |
 | Etotal =393.724    grad(E)=56.140     E(BOND)=95.178     E(ANGL)=152.468    |
 | E(IMPR)=35.812     E(VDW )=24.140     E(CDIH)=6.195      E(NOE )=79.931     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=592.734         E(kin)=248.161       temperature=309.493    |
 | Etotal =344.573    grad(E)=50.579     E(BOND)=89.273     E(ANGL)=125.406    |
 | E(IMPR)=39.370     E(VDW )=19.947     E(CDIH)=8.951      E(NOE )=61.627     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03164     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=594.987         E(kin)=248.161       temperature=309.493    |
 | Etotal =346.826    grad(E)=50.599     E(BOND)=89.273     E(ANGL)=125.406    |
 | E(IMPR)=39.370     E(VDW )=22.200     E(CDIH)=8.951      E(NOE )=61.627     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=505.236         E(kin)=206.777       temperature=257.881    |
 | Etotal =298.459    grad(E)=47.191     E(BOND)=65.809     E(ANGL)=119.047    |
 | E(IMPR)=31.010     E(VDW )=13.541     E(CDIH)=11.409     E(NOE )=57.642     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03152     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=506.382         E(kin)=206.777       temperature=257.881    |
 | Etotal =299.605    grad(E)=47.209     E(BOND)=65.809     E(ANGL)=119.047    |
 | E(IMPR)=31.010     E(VDW )=14.687     E(CDIH)=11.409     E(NOE )=57.642     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=423.405         E(kin)=152.215       temperature=189.835    |
 | Etotal =271.189    grad(E)=45.603     E(BOND)=63.206     E(ANGL)=95.602     |
 | E(IMPR)=29.964     E(VDW )=14.427     E(CDIH)=14.457     E(NOE )=53.533     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.949173     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=423.114         E(kin)=152.215       temperature=189.835    |
 | Etotal =270.899    grad(E)=45.602     E(BOND)=63.206     E(ANGL)=95.602     |
 | E(IMPR)=29.964     E(VDW )=14.137     E(CDIH)=14.457     E(NOE )=53.533     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=344.466         E(kin)=121.723       temperature=151.806    |
 | Etotal =222.743    grad(E)=39.166     E(BOND)=47.570     E(ANGL)=71.932     |
 | E(IMPR)=18.348     E(VDW )=8.278      E(CDIH)=11.485     E(NOE )=65.131     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01204     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=342.643         E(kin)=121.723       temperature=151.806    |
 | Etotal =220.920    grad(E)=39.160     E(BOND)=47.570     E(ANGL)=71.932     |
 | E(IMPR)=18.348     E(VDW )=6.455      E(CDIH)=11.485     E(NOE )=65.131     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=259.513         E(kin)=76.176        temperature=95.002     |
 | Etotal =183.337    grad(E)=33.972     E(BOND)=34.434     E(ANGL)=56.076     |
 | E(IMPR)=14.697     E(VDW )=6.392      E(CDIH)=11.085     E(NOE )=60.652     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.950023     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =128.503    grad(E)=3.049      E(BOND)=5.397      E(ANGL)=21.360     |
 | E(IMPR)=3.590      E(VDW )=26.822     E(CDIH)=10.713     E(NOE )=60.621     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =123.520    grad(E)=2.118      E(BOND)=4.263      E(ANGL)=19.903     |
 | E(IMPR)=3.095      E(VDW )=24.178     E(CDIH)=11.299     E(NOE )=60.782     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.038    grad(E)=1.218      E(BOND)=3.840      E(ANGL)=19.304     |
 | E(IMPR)=3.112      E(VDW )=22.604     E(CDIH)=11.296     E(NOE )=60.882     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.598    grad(E)=1.536      E(BOND)=4.395      E(ANGL)=19.548     |
 | E(IMPR)=3.145      E(VDW )=21.343     E(CDIH)=10.738     E(NOE )=60.428     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.741    grad(E)=0.925      E(BOND)=4.295      E(ANGL)=19.359     |
 | E(IMPR)=3.251      E(VDW )=20.740     E(CDIH)=10.951     E(NOE )=60.145     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.041    grad(E)=1.229      E(BOND)=4.294      E(ANGL)=19.682     |
 | E(IMPR)=3.571      E(VDW )=19.745     E(CDIH)=10.846     E(NOE )=59.903     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.204    grad(E)=1.039      E(BOND)=4.020      E(ANGL)=19.577     |
 | E(IMPR)=3.469      E(VDW )=19.279     E(CDIH)=10.263     E(NOE )=60.595     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.257    grad(E)=1.066      E(BOND)=3.610      E(ANGL)=19.887     |
 | E(IMPR)=3.446      E(VDW )=18.884     E(CDIH)=9.792      E(NOE )=60.637     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.425    grad(E)=0.918      E(BOND)=3.713      E(ANGL)=19.665     |
 | E(IMPR)=3.499      E(VDW )=18.230     E(CDIH)=9.560      E(NOE )=60.758     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.843    grad(E)=1.015      E(BOND)=3.885      E(ANGL)=19.581     |
 | E(IMPR)=3.468      E(VDW )=17.787     E(CDIH)=9.369      E(NOE )=60.752     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.388    grad(E)=0.820      E(BOND)=3.891      E(ANGL)=19.236     |
 | E(IMPR)=3.504      E(VDW )=17.274     E(CDIH)=9.563      E(NOE )=60.920     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.779    grad(E)=1.154      E(BOND)=3.955      E(ANGL)=19.214     |
 | E(IMPR)=3.376      E(VDW )=16.341     E(CDIH)=9.787      E(NOE )=61.108     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.956    grad(E)=0.870      E(BOND)=3.678      E(ANGL)=18.640     |
 | E(IMPR)=3.088      E(VDW )=16.169     E(CDIH)=9.912      E(NOE )=61.471     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.312    grad(E)=0.583      E(BOND)=3.663      E(ANGL)=18.511     |
 | E(IMPR)=3.021      E(VDW )=15.989     E(CDIH)=9.796      E(NOE )=61.331     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.964    grad(E)=0.607      E(BOND)=3.754      E(ANGL)=18.560     |
 | E(IMPR)=3.132      E(VDW )=16.107     E(CDIH)=9.778      E(NOE )=60.632     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.721    grad(E)=0.335      E(BOND)=3.796      E(ANGL)=18.343     |
 | E(IMPR)=3.162      E(VDW )=16.310     E(CDIH)=9.869      E(NOE )=60.242     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.526    grad(E)=0.468      E(BOND)=3.813      E(ANGL)=18.096     |
 | E(IMPR)=3.104      E(VDW )=16.253     E(CDIH)=10.186     E(NOE )=60.073     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.324    grad(E)=0.546      E(BOND)=3.775      E(ANGL)=18.109     |
 | E(IMPR)=3.102      E(VDW )=15.953     E(CDIH)=10.379     E(NOE )=60.007     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.092    grad(E)=0.472      E(BOND)=3.698      E(ANGL)=18.134     |
 | E(IMPR)=3.045      E(VDW )=15.825     E(CDIH)=10.548     E(NOE )=59.842     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.909    grad(E)=0.404      E(BOND)=3.763      E(ANGL)=18.140     |
 | E(IMPR)=3.149      E(VDW )=15.700     E(CDIH)=10.732     E(NOE )=59.426     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.748    grad(E)=0.374      E(BOND)=3.817      E(ANGL)=18.017     |
 | E(IMPR)=3.159      E(VDW )=15.873     E(CDIH)=10.743     E(NOE )=59.139     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.602    grad(E)=0.411      E(BOND)=3.736      E(ANGL)=18.083     |
 | E(IMPR)=3.215      E(VDW )=16.075     E(CDIH)=10.579     E(NOE )=58.914     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.452    grad(E)=0.420      E(BOND)=3.698      E(ANGL)=18.223     |
 | E(IMPR)=3.173      E(VDW )=16.083     E(CDIH)=10.585     E(NOE )=58.690     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.321    grad(E)=0.359      E(BOND)=3.667      E(ANGL)=18.255     |
 | E(IMPR)=3.241      E(VDW )=15.924     E(CDIH)=10.604     E(NOE )=58.630     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.243    grad(E)=0.333      E(BOND)=3.680      E(ANGL)=18.329     |
 | E(IMPR)=3.219      E(VDW )=15.764     E(CDIH)=10.708     E(NOE )=58.543     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.154    grad(E)=0.276      E(BOND)=3.698      E(ANGL)=18.380     |
 | E(IMPR)=3.288      E(VDW )=15.754     E(CDIH)=10.750     E(NOE )=58.284     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.106    grad(E)=0.267      E(BOND)=3.708      E(ANGL)=18.386     |
 | E(IMPR)=3.251      E(VDW )=15.821     E(CDIH)=10.816     E(NOE )=58.124     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.988    grad(E)=0.304      E(BOND)=3.646      E(ANGL)=18.384     |
 | E(IMPR)=3.224      E(VDW )=16.021     E(CDIH)=10.597     E(NOE )=58.115     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.871    grad(E)=0.352      E(BOND)=3.626      E(ANGL)=18.230     |
 | E(IMPR)=3.154      E(VDW )=16.051     E(CDIH)=10.416     E(NOE )=58.393     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.771    grad(E)=0.333      E(BOND)=3.631      E(ANGL)=18.397     |
 | E(IMPR)=3.178      E(VDW )=15.831     E(CDIH)=10.481     E(NOE )=58.253     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0001 -----------------------
 | Etotal =109.702    grad(E)=0.227      E(BOND)=3.685      E(ANGL)=18.387     |
 | E(IMPR)=3.185      E(VDW )=15.775     E(CDIH)=10.683     E(NOE )=57.987     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.642    grad(E)=0.261      E(BOND)=3.699      E(ANGL)=18.357     |
 | E(IMPR)=3.151      E(VDW )=15.761     E(CDIH)=10.609     E(NOE )=58.066     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.545    grad(E)=0.363      E(BOND)=3.620      E(ANGL)=18.277     |
 | E(IMPR)=3.189      E(VDW )=15.647     E(CDIH)=10.599     E(NOE )=58.213     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.442    grad(E)=0.320      E(BOND)=3.613      E(ANGL)=18.414     |
 | E(IMPR)=3.229      E(VDW )=15.600     E(CDIH)=10.708     E(NOE )=57.878     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.384    grad(E)=0.219      E(BOND)=3.637      E(ANGL)=18.493     |
 | E(IMPR)=3.220      E(VDW )=15.622     E(CDIH)=10.736     E(NOE )=57.675     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.326    grad(E)=0.261      E(BOND)=3.639      E(ANGL)=18.588     |
 | E(IMPR)=3.241      E(VDW )=15.608     E(CDIH)=10.705     E(NOE )=57.545     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0001 -----------------------
 | Etotal =109.242    grad(E)=0.333      E(BOND)=3.577      E(ANGL)=18.677     |
 | E(IMPR)=3.238      E(VDW )=15.521     E(CDIH)=10.711     E(NOE )=57.519     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.173    grad(E)=0.292      E(BOND)=3.529      E(ANGL)=18.694     |
 | E(IMPR)=3.234      E(VDW )=15.589     E(CDIH)=10.587     E(NOE )=57.540     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.123    grad(E)=0.269      E(BOND)=3.546      E(ANGL)=18.674     |
 | E(IMPR)=3.198      E(VDW )=15.584     E(CDIH)=10.533     E(NOE )=57.588     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.054    grad(E)=0.302      E(BOND)=3.559      E(ANGL)=18.617     |
 | E(IMPR)=3.249      E(VDW )=15.528     E(CDIH)=10.661     E(NOE )=57.439     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.101 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.101  E(NOE)=  42.541

 NOEPRI: RMS diff. =   0.084,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.084,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.843896E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.577  Energy=    0.009 C=    1.000 Equil=  -70.065 Delta=   -5.488
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.311  Energy=    0.033 C=    1.000 Equil=  -31.762 Delta=  -10.451
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.700
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.70027     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.361739E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.496
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.496427     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.386
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.386236     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_85.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_85.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    86.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  910227556.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.02989      0.05117     -0.12691
         ang. mom. [amu A/ps]  :  15291.58974  19273.54905 -91382.79492
         kin. ener. [Kcal/mol] :      0.63061
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1551.382        E(kin)=771.853       temperature=962.613    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1954.363        E(kin)=823.396       temperature=1026.894   |
 | Etotal =1130.967   grad(E)=63.815     E(BOND)=260.786    E(ANGL)=356.675    |
 | E(IMPR)=59.418     E(VDW )=11.980     E(CDIH)=165.145    E(NOE )=276.963    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1863.032        E(kin)=835.487       temperature=1041.973   |
 | Etotal =1027.546   grad(E)=61.707     E(BOND)=221.524    E(ANGL)=384.072    |
 | E(IMPR)=77.597     E(VDW )=15.373     E(CDIH)=122.972    E(NOE )=206.007    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1821.609        E(kin)=808.132       temperature=1007.857   |
 | Etotal =1013.477   grad(E)=63.032     E(BOND)=240.828    E(ANGL)=380.307    |
 | E(IMPR)=85.942     E(VDW )=17.781     E(CDIH)=97.569     E(NOE )=191.051    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1733.531        E(kin)=831.628       temperature=1037.160   |
 | Etotal =901.903    grad(E)=58.175     E(BOND)=202.369    E(ANGL)=352.573    |
 | E(IMPR)=87.515     E(VDW )=19.080     E(CDIH)=84.761     E(NOE )=155.605    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1728.198        E(kin)=807.688       temperature=1007.304   |
 | Etotal =920.510    grad(E)=60.516     E(BOND)=232.180    E(ANGL)=299.013    |
 | E(IMPR)=104.595    E(VDW )=19.352     E(CDIH)=96.352     E(NOE )=169.017    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1686.274        E(kin)=800.653       temperature=998.530    |
 | Etotal =885.621    grad(E)=59.681     E(BOND)=221.847    E(ANGL)=338.955    |
 | E(IMPR)=80.521     E(VDW )=20.062     E(CDIH)=86.869     E(NOE )=137.367    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1644.443        E(kin)=805.776       temperature=1004.919   |
 | Etotal =838.667    grad(E)=58.886     E(BOND)=211.645    E(ANGL)=307.484    |
 | E(IMPR)=102.228    E(VDW )=18.936     E(CDIH)=77.642     E(NOE )=120.732    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1721.936        E(kin)=780.533       temperature=973.438    |
 | Etotal =941.403    grad(E)=61.452     E(BOND)=224.825    E(ANGL)=364.844    |
 | E(IMPR)=117.938    E(VDW )=19.098     E(CDIH)=87.906     E(NOE )=126.791    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1705.934        E(kin)=779.600       temperature=972.273    |
 | Etotal =926.335    grad(E)=59.314     E(BOND)=211.599    E(ANGL)=381.740    |
 | E(IMPR)=100.934    E(VDW )=22.243     E(CDIH)=73.318     E(NOE )=136.501    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1704.798        E(kin)=791.469       temperature=987.076    |
 | Etotal =913.329    grad(E)=58.039     E(BOND)=215.653    E(ANGL)=351.707    |
 | E(IMPR)=108.470    E(VDW )=18.685     E(CDIH)=77.936     E(NOE )=140.877    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1763.642        E(kin)=833.913       temperature=1040.010   |
 | Etotal =929.729    grad(E)=58.981     E(BOND)=219.747    E(ANGL)=372.717    |
 | E(IMPR)=85.920     E(VDW )=16.937     E(CDIH)=105.744    E(NOE )=128.664    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1671.682        E(kin)=802.467       temperature=1000.793   |
 | Etotal =869.215    grad(E)=56.223     E(BOND)=200.651    E(ANGL)=310.824    |
 | E(IMPR)=74.810     E(VDW )=14.758     E(CDIH)=121.061    E(NOE )=147.113    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1710.762        E(kin)=820.726       temperature=1023.564   |
 | Etotal =890.036    grad(E)=58.008     E(BOND)=222.239    E(ANGL)=341.138    |
 | E(IMPR)=59.765     E(VDW )=16.519     E(CDIH)=130.662    E(NOE )=119.713    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1754.417        E(kin)=793.096       temperature=989.105    |
 | Etotal =961.321    grad(E)=58.576     E(BOND)=218.710    E(ANGL)=379.598    |
 | E(IMPR)=81.766     E(VDW )=17.091     E(CDIH)=155.934    E(NOE )=108.223    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1741.721        E(kin)=824.822       temperature=1028.672   |
 | Etotal =916.899    grad(E)=58.644     E(BOND)=219.267    E(ANGL)=347.067    |
 | E(IMPR)=75.220     E(VDW )=16.144     E(CDIH)=134.291    E(NOE )=124.911    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1683.262        E(kin)=780.730       temperature=973.684    |
 | Etotal =902.531    grad(E)=59.965     E(BOND)=191.336    E(ANGL)=397.381    |
 | E(IMPR)=74.114     E(VDW )=18.706     E(CDIH)=81.564     E(NOE )=139.431    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1742.758        E(kin)=814.356       temperature=1015.620   |
 | Etotal =928.402    grad(E)=59.275     E(BOND)=224.558    E(ANGL)=374.199    |
 | E(IMPR)=67.570     E(VDW )=19.192     E(CDIH)=96.155     E(NOE )=146.729    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1747.053        E(kin)=806.361       temperature=1005.649   |
 | Etotal =940.692    grad(E)=56.003     E(BOND)=210.636    E(ANGL)=376.115    |
 | E(IMPR)=88.263     E(VDW )=22.374     E(CDIH)=122.187    E(NOE )=121.118    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1707.918        E(kin)=811.932       temperature=1012.597   |
 | Etotal =895.986    grad(E)=60.660     E(BOND)=252.659    E(ANGL)=328.152    |
 | E(IMPR)=99.011     E(VDW )=23.829     E(CDIH)=89.054     E(NOE )=103.280    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1666.029        E(kin)=798.069       temperature=995.307    |
 | Etotal =867.960    grad(E)=58.725     E(BOND)=228.816    E(ANGL)=374.376    |
 | E(IMPR)=67.037     E(VDW )=18.368     E(CDIH)=87.487     E(NOE )=91.876     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1605.170        E(kin)=813.180       temperature=1014.153   |
 | Etotal =791.991    grad(E)=55.973     E(BOND)=214.764    E(ANGL)=360.687    |
 | E(IMPR)=70.967     E(VDW )=18.856     E(CDIH)=86.826     E(NOE )=39.891     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1594.409        E(kin)=774.121       temperature=965.441    |
 | Etotal =820.288    grad(E)=59.540     E(BOND)=233.924    E(ANGL)=370.344    |
 | E(IMPR)=106.463    E(VDW )=17.767     E(CDIH)=61.261     E(NOE )=30.529     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1619.169        E(kin)=803.692       temperature=1002.320   |
 | Etotal =815.477    grad(E)=57.819     E(BOND)=208.475    E(ANGL)=350.364    |
 | E(IMPR)=116.310    E(VDW )=15.573     E(CDIH)=67.117     E(NOE )=57.637     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1574.305        E(kin)=812.868       temperature=1013.764   |
 | Etotal =761.437    grad(E)=56.505     E(BOND)=183.398    E(ANGL)=359.139    |
 | E(IMPR)=81.194     E(VDW )=15.171     E(CDIH)=68.408     E(NOE )=54.127     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1543.251        E(kin)=787.220       temperature=981.777    |
 | Etotal =756.031    grad(E)=59.976     E(BOND)=236.211    E(ANGL)=335.973    |
 | E(IMPR)=95.072     E(VDW )=16.103     E(CDIH)=43.483     E(NOE )=29.189     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1499.618        E(kin)=781.181       temperature=974.245    |
 | Etotal =718.437    grad(E)=58.680     E(BOND)=208.173    E(ANGL)=353.265    |
 | E(IMPR)=92.132     E(VDW )=19.870     E(CDIH)=33.609     E(NOE )=11.387     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1561.578        E(kin)=803.636       temperature=1002.250   |
 | Etotal =757.942    grad(E)=58.651     E(BOND)=196.863    E(ANGL)=365.306    |
 | E(IMPR)=93.549     E(VDW )=26.889     E(CDIH)=56.920     E(NOE )=18.415     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1565.840        E(kin)=797.195       temperature=994.217    |
 | Etotal =768.646    grad(E)=59.983     E(BOND)=232.530    E(ANGL)=327.907    |
 | E(IMPR)=96.923     E(VDW )=29.994     E(CDIH)=52.162     E(NOE )=29.130     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1550.210        E(kin)=740.657       temperature=923.706    |
 | Etotal =809.554    grad(E)=59.573     E(BOND)=238.131    E(ANGL)=398.210    |
 | E(IMPR)=93.142     E(VDW )=29.158     E(CDIH)=34.645     E(NOE )=16.267     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1575.245        E(kin)=817.778       temperature=1019.888   |
 | Etotal =757.467    grad(E)=59.728     E(BOND)=234.349    E(ANGL)=374.883    |
 | E(IMPR)=73.185     E(VDW )=29.147     E(CDIH)=30.478     E(NOE )=15.425     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1590.384        E(kin)=759.319       temperature=946.981    |
 | Etotal =831.064    grad(E)=62.722     E(BOND)=242.886    E(ANGL)=398.500    |
 | E(IMPR)=100.410    E(VDW )=28.306     E(CDIH)=29.362     E(NOE )=31.601     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1545.243        E(kin)=802.687       temperature=1001.067   |
 | Etotal =742.556    grad(E)=57.973     E(BOND)=217.836    E(ANGL)=361.002    |
 | E(IMPR)=83.882     E(VDW )=25.234     E(CDIH)=23.739     E(NOE )=30.863     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1578.110        E(kin)=784.904       temperature=978.889    |
 | Etotal =793.206    grad(E)=63.342     E(BOND)=244.231    E(ANGL)=356.794    |
 | E(IMPR)=104.636    E(VDW )=24.299     E(CDIH)=38.860     E(NOE )=24.386     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1580.864        E(kin)=782.597       temperature=976.011    |
 | Etotal =798.268    grad(E)=62.811     E(BOND)=235.394    E(ANGL)=385.756    |
 | E(IMPR)=81.342     E(VDW )=24.757     E(CDIH)=44.585     E(NOE )=26.433     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1584.879        E(kin)=803.129       temperature=1001.618   |
 | Etotal =781.750    grad(E)=59.195     E(BOND)=215.136    E(ANGL)=392.520    |
 | E(IMPR)=85.734     E(VDW )=29.497     E(CDIH)=39.448     E(NOE )=19.414     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1578.858        E(kin)=776.115       temperature=967.928    |
 | Etotal =802.743    grad(E)=61.017     E(BOND)=249.137    E(ANGL)=354.082    |
 | E(IMPR)=77.257     E(VDW )=29.516     E(CDIH)=51.796     E(NOE )=40.956     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1643.936        E(kin)=826.394       temperature=1030.633   |
 | Etotal =817.542    grad(E)=61.417     E(BOND)=233.717    E(ANGL)=380.980    |
 | E(IMPR)=91.180     E(VDW )=29.787     E(CDIH)=56.457     E(NOE )=25.420     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1632.756        E(kin)=778.321       temperature=970.679    |
 | Etotal =854.435    grad(E)=64.418     E(BOND)=276.694    E(ANGL)=388.161    |
 | E(IMPR)=78.820     E(VDW )=29.835     E(CDIH)=39.586     E(NOE )=41.340     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1671.097        E(kin)=801.439       temperature=999.511    |
 | Etotal =869.657    grad(E)=60.919     E(BOND)=261.156    E(ANGL)=418.193    |
 | E(IMPR)=84.018     E(VDW )=34.420     E(CDIH)=35.125     E(NOE )=36.744     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1636.601        E(kin)=795.191       temperature=991.718    |
 | Etotal =841.410    grad(E)=62.272     E(BOND)=233.722    E(ANGL)=404.919    |
 | E(IMPR)=76.472     E(VDW )=32.232     E(CDIH)=53.109     E(NOE )=40.956     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1611.083        E(kin)=800.566       temperature=998.421    |
 | Etotal =810.517    grad(E)=61.722     E(BOND)=257.139    E(ANGL)=377.266    |
 | E(IMPR)=82.471     E(VDW )=28.483     E(CDIH)=48.976     E(NOE )=16.182     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1586.933        E(kin)=829.904       temperature=1035.011   |
 | Etotal =757.029    grad(E)=60.731     E(BOND)=234.749    E(ANGL)=351.275    |
 | E(IMPR)=74.345     E(VDW )=29.737     E(CDIH)=48.806     E(NOE )=18.117     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1580.899        E(kin)=795.977       temperature=992.698    |
 | Etotal =784.923    grad(E)=60.565     E(BOND)=185.274    E(ANGL)=415.765    |
 | E(IMPR)=90.418     E(VDW )=29.603     E(CDIH)=42.107     E(NOE )=21.756     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1587.252        E(kin)=813.845       temperature=1014.982   |
 | Etotal =773.407    grad(E)=61.190     E(BOND)=247.172    E(ANGL)=348.232    |
 | E(IMPR)=72.199     E(VDW )=31.590     E(CDIH)=46.346     E(NOE )=27.867     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1631.162        E(kin)=810.237       temperature=1010.483   |
 | Etotal =820.925    grad(E)=64.747     E(BOND)=277.826    E(ANGL)=344.871    |
 | E(IMPR)=76.693     E(VDW )=29.701     E(CDIH)=65.420     E(NOE )=26.414     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1650.953        E(kin)=815.309       temperature=1016.809   |
 | Etotal =835.644    grad(E)=64.847     E(BOND)=251.932    E(ANGL)=362.902    |
 | E(IMPR)=94.703     E(VDW )=28.936     E(CDIH)=68.003     E(NOE )=29.168     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1609.676        E(kin)=785.710       temperature=979.894    |
 | Etotal =823.966    grad(E)=64.702     E(BOND)=250.279    E(ANGL)=379.185    |
 | E(IMPR)=75.510     E(VDW )=28.565     E(CDIH)=64.004     E(NOE )=26.422     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1611.747        E(kin)=797.604       temperature=994.728    |
 | Etotal =814.143    grad(E)=63.486     E(BOND)=240.552    E(ANGL)=404.305    |
 | E(IMPR)=79.955     E(VDW )=24.636     E(CDIH)=49.551     E(NOE )=15.145     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1560.327        E(kin)=808.654       temperature=1008.508   |
 | Etotal =751.673    grad(E)=61.442     E(BOND)=224.008    E(ANGL)=377.602    |
 | E(IMPR)=59.240     E(VDW )=23.574     E(CDIH)=39.903     E(NOE )=27.346     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1658.558        E(kin)=787.167       temperature=981.711    |
 | Etotal =871.391    grad(E)=65.543     E(BOND)=257.845    E(ANGL)=381.905    |
 | E(IMPR)=83.541     E(VDW )=24.492     E(CDIH)=41.901     E(NOE )=81.707     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1670.833        E(kin)=779.361       temperature=971.975    |
 | Etotal =891.473    grad(E)=68.281     E(BOND)=262.673    E(ANGL)=436.518    |
 | E(IMPR)=73.573     E(VDW )=26.061     E(CDIH)=43.532     E(NOE )=49.115     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1678.824        E(kin)=794.277       temperature=990.579    |
 | Etotal =884.547    grad(E)=62.902     E(BOND)=284.797    E(ANGL)=397.793    |
 | E(IMPR)=85.562     E(VDW )=23.994     E(CDIH)=53.874     E(NOE )=38.526     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1610.731        E(kin)=764.533       temperature=953.484    |
 | Etotal =846.198    grad(E)=66.401     E(BOND)=284.921    E(ANGL)=367.065    |
 | E(IMPR)=89.245     E(VDW )=20.018     E(CDIH)=36.696     E(NOE )=48.252     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1612.361        E(kin)=777.779       temperature=970.003    |
 | Etotal =834.582    grad(E)=64.101     E(BOND)=266.142    E(ANGL)=394.057    |
 | E(IMPR)=75.603     E(VDW )=19.953     E(CDIH)=27.960     E(NOE )=50.867     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1588.723        E(kin)=822.820       temperature=1026.176   |
 | Etotal =765.903    grad(E)=60.305     E(BOND)=244.758    E(ANGL)=354.400    |
 | E(IMPR)=77.245     E(VDW )=17.034     E(CDIH)=33.067     E(NOE )=39.398     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1609.148        E(kin)=796.109       temperature=992.863    |
 | Etotal =813.040    grad(E)=64.553     E(BOND)=247.318    E(ANGL)=376.506    |
 | E(IMPR)=80.273     E(VDW )=18.077     E(CDIH)=60.360     E(NOE )=30.505     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1621.159        E(kin)=818.005       temperature=1020.170   |
 | Etotal =803.155    grad(E)=64.039     E(BOND)=238.288    E(ANGL)=411.330    |
 | E(IMPR)=66.134     E(VDW )=14.683     E(CDIH)=61.420     E(NOE )=11.300     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1615.899        E(kin)=826.097       temperature=1030.263   |
 | Etotal =789.801    grad(E)=65.510     E(BOND)=258.636    E(ANGL)=366.646    |
 | E(IMPR)=80.159     E(VDW )=14.751     E(CDIH)=44.993     E(NOE )=24.616     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1596.908        E(kin)=809.054       temperature=1009.007   |
 | Etotal =787.854    grad(E)=63.831     E(BOND)=251.960    E(ANGL)=375.561    |
 | E(IMPR)=87.249     E(VDW )=15.285     E(CDIH)=39.674     E(NOE )=18.125     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1537.805        E(kin)=781.241       temperature=974.321    |
 | Etotal =756.563    grad(E)=64.782     E(BOND)=288.460    E(ANGL)=306.531    |
 | E(IMPR)=88.480     E(VDW )=15.061     E(CDIH)=40.640     E(NOE )=17.391     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1572.806        E(kin)=789.958       temperature=985.191    |
 | Etotal =782.849    grad(E)=64.375     E(BOND)=249.510    E(ANGL)=372.907    |
 | E(IMPR)=70.897     E(VDW )=17.580     E(CDIH)=44.427     E(NOE )=27.527     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1643.881        E(kin)=834.087       temperature=1040.227   |
 | Etotal =809.795    grad(E)=63.685     E(BOND)=276.095    E(ANGL)=327.465    |
 | E(IMPR)=113.992    E(VDW )=16.157     E(CDIH)=46.228     E(NOE )=29.857     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1608.288        E(kin)=775.290       temperature=966.899    |
 | Etotal =832.998    grad(E)=65.393     E(BOND)=243.878    E(ANGL)=381.864    |
 | E(IMPR)=116.663    E(VDW )=17.081     E(CDIH)=38.437     E(NOE )=35.075     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1612.586        E(kin)=794.173       temperature=990.449    |
 | Etotal =818.413    grad(E)=64.285     E(BOND)=234.220    E(ANGL)=409.454    |
 | E(IMPR)=89.607     E(VDW )=16.427     E(CDIH)=48.776     E(NOE )=19.930     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1616.392        E(kin)=826.508       temperature=1030.776   |
 | Etotal =789.883    grad(E)=60.891     E(BOND)=246.610    E(ANGL)=375.536    |
 | E(IMPR)=72.800     E(VDW )=17.418     E(CDIH)=48.273     E(NOE )=29.247     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1601.058        E(kin)=771.405       temperature=962.053    |
 | Etotal =829.653    grad(E)=66.478     E(BOND)=254.086    E(ANGL)=408.659    |
 | E(IMPR)=67.583     E(VDW )=16.871     E(CDIH)=48.194     E(NOE )=34.260     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1640.163        E(kin)=795.000       temperature=991.480    |
 | Etotal =845.163    grad(E)=65.201     E(BOND)=250.483    E(ANGL)=417.088    |
 | E(IMPR)=81.871     E(VDW )=16.938     E(CDIH)=50.627     E(NOE )=28.155     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1652.295        E(kin)=759.165       temperature=946.789    |
 | Etotal =893.130    grad(E)=65.587     E(BOND)=255.434    E(ANGL)=412.707    |
 | E(IMPR)=100.885    E(VDW )=16.559     E(CDIH)=50.268     E(NOE )=57.276     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1638.768        E(kin)=852.371       temperature=1063.029   |
 | Etotal =786.397    grad(E)=60.702     E(BOND)=224.732    E(ANGL)=383.094    |
 | E(IMPR)=82.355     E(VDW )=17.440     E(CDIH)=51.708     E(NOE )=27.068     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1633.150        E(kin)=810.697       temperature=1011.057   |
 | Etotal =822.453    grad(E)=63.645     E(BOND)=246.536    E(ANGL)=378.260    |
 | E(IMPR)=95.497     E(VDW )=17.969     E(CDIH)=51.174     E(NOE )=33.017     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1652.994        E(kin)=807.653       temperature=1007.260   |
 | Etotal =845.341    grad(E)=66.027     E(BOND)=307.256    E(ANGL)=366.507    |
 | E(IMPR)=67.476     E(VDW )=18.961     E(CDIH)=55.401     E(NOE )=29.739     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1593.195        E(kin)=802.126       temperature=1000.368   |
 | Etotal =791.069    grad(E)=66.421     E(BOND)=262.329    E(ANGL)=355.592    |
 | E(IMPR)=63.999     E(VDW )=19.405     E(CDIH)=63.549     E(NOE )=26.195     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1593.942        E(kin)=792.358       temperature=988.185    |
 | Etotal =801.584    grad(E)=63.247     E(BOND)=233.451    E(ANGL)=384.068    |
 | E(IMPR)=87.041     E(VDW )=21.981     E(CDIH)=56.077     E(NOE )=18.965     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1638.219        E(kin)=793.666       temperature=989.816    |
 | Etotal =844.554    grad(E)=65.212     E(BOND)=265.528    E(ANGL)=406.681    |
 | E(IMPR)=75.192     E(VDW )=21.469     E(CDIH)=55.801     E(NOE )=19.883     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1626.448        E(kin)=806.005       temperature=1005.205   |
 | Etotal =820.443    grad(E)=62.220     E(BOND)=219.959    E(ANGL)=399.167    |
 | E(IMPR)=108.648    E(VDW )=23.049     E(CDIH)=46.053     E(NOE )=23.568     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1638.383        E(kin)=814.673       temperature=1016.015   |
 | Etotal =823.710    grad(E)=62.383     E(BOND)=221.601    E(ANGL)=415.893    |
 | E(IMPR)=84.034     E(VDW )=22.274     E(CDIH)=51.373     E(NOE )=28.535     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1630.391        E(kin)=785.607       temperature=979.766    |
 | Etotal =844.784    grad(E)=63.530     E(BOND)=227.621    E(ANGL)=448.619    |
 | E(IMPR)=88.383     E(VDW )=22.935     E(CDIH)=38.091     E(NOE )=19.135     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1589.439        E(kin)=818.399       temperature=1020.662   |
 | Etotal =771.041    grad(E)=60.715     E(BOND)=224.290    E(ANGL)=381.742    |
 | E(IMPR)=79.637     E(VDW )=21.166     E(CDIH)=37.274     E(NOE )=26.932     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1586.634        E(kin)=813.570       temperature=1014.640   |
 | Etotal =773.064    grad(E)=64.751     E(BOND)=250.231    E(ANGL)=349.969    |
 | E(IMPR)=84.107     E(VDW )=21.770     E(CDIH)=50.173     E(NOE )=16.813     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1616.420        E(kin)=807.016       temperature=1006.465   |
 | Etotal =809.404    grad(E)=62.481     E(BOND)=229.544    E(ANGL)=394.642    |
 | E(IMPR)=93.373     E(VDW )=24.542     E(CDIH)=60.693     E(NOE )=6.610      |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1611.046        E(kin)=835.410       temperature=1041.877   |
 | Etotal =775.636    grad(E)=63.879     E(BOND)=250.711    E(ANGL)=372.322    |
 | E(IMPR)=71.092     E(VDW )=23.491     E(CDIH)=47.764     E(NOE )=10.256     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1602.541        E(kin)=799.178       temperature=996.691    |
 | Etotal =803.363    grad(E)=64.430     E(BOND)=281.778    E(ANGL)=370.694    |
 | E(IMPR)=76.106     E(VDW )=28.202     E(CDIH)=24.641     E(NOE )=21.940     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1613.252        E(kin)=750.043       temperature=935.412    |
 | Etotal =863.209    grad(E)=63.338     E(BOND)=266.514    E(ANGL)=418.725    |
 | E(IMPR)=84.931     E(VDW )=28.936     E(CDIH)=39.220     E(NOE )=24.883     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1653.984        E(kin)=776.038       temperature=967.832    |
 | Etotal =877.945    grad(E)=67.816     E(BOND)=270.146    E(ANGL)=424.681    |
 | E(IMPR)=67.511     E(VDW )=28.884     E(CDIH)=62.605     E(NOE )=24.119     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1656.043        E(kin)=830.730       temperature=1036.041   |
 | Etotal =825.312    grad(E)=64.204     E(BOND)=278.706    E(ANGL)=363.976    |
 | E(IMPR)=73.292     E(VDW )=27.767     E(CDIH)=49.728     E(NOE )=31.843     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1667.919        E(kin)=809.889       temperature=1010.049   |
 | Etotal =858.030    grad(E)=64.469     E(BOND)=278.039    E(ANGL)=394.755    |
 | E(IMPR)=94.083     E(VDW )=25.852     E(CDIH)=43.845     E(NOE )=21.456     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1646.350        E(kin)=867.397       temperature=1081.770   |
 | Etotal =778.953    grad(E)=59.885     E(BOND)=233.836    E(ANGL)=363.704    |
 | E(IMPR)=71.181     E(VDW )=24.270     E(CDIH)=62.128     E(NOE )=23.835     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1634.838        E(kin)=781.321       temperature=974.420    |
 | Etotal =853.517    grad(E)=66.835     E(BOND)=285.950    E(ANGL)=367.876    |
 | E(IMPR)=97.453     E(VDW )=23.269     E(CDIH)=62.678     E(NOE )=16.291     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1602.826        E(kin)=866.422       temperature=1080.553   |
 | Etotal =736.404    grad(E)=61.186     E(BOND)=221.997    E(ANGL)=358.971    |
 | E(IMPR)=78.116     E(VDW )=19.224     E(CDIH)=44.097     E(NOE )=14.001     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1624.849        E(kin)=753.882       temperature=940.199    |
 | Etotal =870.967    grad(E)=69.495     E(BOND)=289.349    E(ANGL)=419.450    |
 | E(IMPR)=81.521     E(VDW )=21.269     E(CDIH)=42.804     E(NOE )=16.575     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1590.410        E(kin)=811.920       temperature=1012.582   |
 | Etotal =778.490    grad(E)=61.500     E(BOND)=247.376    E(ANGL)=373.921    |
 | E(IMPR)=72.582     E(VDW )=21.073     E(CDIH)=43.791     E(NOE )=19.747     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1589.066        E(kin)=774.055       temperature=965.359    |
 | Etotal =815.011    grad(E)=63.184     E(BOND)=248.364    E(ANGL)=387.557    |
 | E(IMPR)=78.955     E(VDW )=22.626     E(CDIH)=51.065     E(NOE )=26.445     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1624.496        E(kin)=780.178       temperature=972.995    |
 | Etotal =844.318    grad(E)=65.591     E(BOND)=242.694    E(ANGL)=433.441    |
 | E(IMPR)=80.086     E(VDW )=23.158     E(CDIH)=46.903     E(NOE )=18.037     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1632.150        E(kin)=801.812       temperature=999.975    |
 | Etotal =830.338    grad(E)=64.551     E(BOND)=261.651    E(ANGL)=390.411    |
 | E(IMPR)=86.680     E(VDW )=21.087     E(CDIH)=53.689     E(NOE )=16.819     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1631.935        E(kin)=835.742       temperature=1042.291   |
 | Etotal =796.193    grad(E)=63.265     E(BOND)=255.756    E(ANGL)=363.157    |
 | E(IMPR)=92.038     E(VDW )=19.906     E(CDIH)=49.151     E(NOE )=16.186     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1620.424        E(kin)=776.318       temperature=968.180    |
 | Etotal =844.106    grad(E)=66.146     E(BOND)=283.911    E(ANGL)=391.092    |
 | E(IMPR)=90.775     E(VDW )=20.085     E(CDIH)=46.063     E(NOE )=12.181     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1601.593        E(kin)=788.331       temperature=983.163    |
 | Etotal =813.262    grad(E)=63.818     E(BOND)=254.949    E(ANGL)=389.688    |
 | E(IMPR)=95.416     E(VDW )=20.323     E(CDIH)=32.701     E(NOE )=20.186     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1604.113        E(kin)=857.656       temperature=1069.622   |
 | Etotal =746.457    grad(E)=62.813     E(BOND)=250.632    E(ANGL)=339.741    |
 | E(IMPR)=84.484     E(VDW )=20.815     E(CDIH)=31.859     E(NOE )=18.925     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1631.540        E(kin)=804.305       temperature=1003.085   |
 | Etotal =827.234    grad(E)=66.005     E(BOND)=289.294    E(ANGL)=366.291    |
 | E(IMPR)=96.346     E(VDW )=22.602     E(CDIH)=29.380     E(NOE )=23.321     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1623.127        E(kin)=756.252       temperature=943.156    |
 | Etotal =866.875    grad(E)=68.095     E(BOND)=294.722    E(ANGL)=403.993    |
 | E(IMPR)=79.028     E(VDW )=24.614     E(CDIH)=25.153     E(NOE )=39.365     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1583.590        E(kin)=800.365       temperature=998.171    |
 | Etotal =783.225    grad(E)=65.028     E(BOND)=256.682    E(ANGL)=374.922    |
 | E(IMPR)=75.734     E(VDW )=26.346     E(CDIH)=30.400     E(NOE )=19.141     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1611.682        E(kin)=838.812       temperature=1046.120   |
 | Etotal =772.870    grad(E)=62.706     E(BOND)=213.131    E(ANGL)=404.299    |
 | E(IMPR)=79.696     E(VDW )=29.015     E(CDIH)=31.049     E(NOE )=15.680     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1619.500        E(kin)=764.432       temperature=953.358    |
 | Etotal =855.068    grad(E)=67.067     E(BOND)=255.305    E(ANGL)=411.817    |
 | E(IMPR)=94.021     E(VDW )=29.226     E(CDIH)=38.664     E(NOE )=26.035     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1651.739        E(kin)=814.693       temperature=1016.040   |
 | Etotal =837.046    grad(E)=67.350     E(BOND)=263.008    E(ANGL)=399.172    |
 | E(IMPR)=84.636     E(VDW )=29.191     E(CDIH)=37.028     E(NOE )=24.011     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1619.326        E(kin)=833.780       temperature=1039.844   |
 | Etotal =785.546    grad(E)=64.317     E(BOND)=253.888    E(ANGL)=365.883    |
 | E(IMPR)=76.887     E(VDW )=24.244     E(CDIH)=43.355     E(NOE )=21.289     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1587.025        E(kin)=782.127       temperature=975.425    |
 | Etotal =804.898    grad(E)=65.074     E(BOND)=245.161    E(ANGL)=392.330    |
 | E(IMPR)=78.567     E(VDW )=21.686     E(CDIH)=43.700     E(NOE )=23.453     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1621.274        E(kin)=798.484       temperature=995.825    |
 | Etotal =822.790    grad(E)=62.778     E(BOND)=241.893    E(ANGL)=428.548    |
 | E(IMPR)=72.581     E(VDW )=20.665     E(CDIH)=33.643     E(NOE )=25.460     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1595.276        E(kin)=816.698       temperature=1018.541   |
 | Etotal =778.577    grad(E)=65.554     E(BOND)=263.425    E(ANGL)=370.131    |
 | E(IMPR)=77.635     E(VDW )=20.089     E(CDIH)=21.812     E(NOE )=25.485     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1633.773        E(kin)=813.890       temperature=1015.039   |
 | Etotal =819.883    grad(E)=62.680     E(BOND)=258.506    E(ANGL)=398.712    |
 | E(IMPR)=89.957     E(VDW )=18.481     E(CDIH)=24.243     E(NOE )=29.985     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1605.201        E(kin)=807.079       temperature=1006.545   |
 | Etotal =798.121    grad(E)=61.719     E(BOND)=242.842    E(ANGL)=410.593    |
 | E(IMPR)=67.039     E(VDW )=18.758     E(CDIH)=38.814     E(NOE )=20.076     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1598.953        E(kin)=793.704       temperature=989.864    |
 | Etotal =805.249    grad(E)=63.564     E(BOND)=264.214    E(ANGL)=394.188    |
 | E(IMPR)=74.908     E(VDW )=19.590     E(CDIH)=38.199     E(NOE )=14.150     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1560.222        E(kin)=792.336       temperature=988.157    |
 | Etotal =767.886    grad(E)=60.514     E(BOND)=207.739    E(ANGL)=384.050    |
 | E(IMPR)=92.618     E(VDW )=22.846     E(CDIH)=40.516     E(NOE )=20.118     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1588.534        E(kin)=818.546       temperature=1020.845   |
 | Etotal =769.988    grad(E)=59.828     E(BOND)=224.029    E(ANGL)=408.524    |
 | E(IMPR)=57.654     E(VDW )=23.219     E(CDIH)=38.274     E(NOE )=18.288     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1594.136        E(kin)=835.704       temperature=1042.244   |
 | Etotal =758.432    grad(E)=61.863     E(BOND)=234.680    E(ANGL)=354.385    |
 | E(IMPR)=82.793     E(VDW )=22.550     E(CDIH)=42.646     E(NOE )=21.377     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1613.952        E(kin)=766.615       temperature=956.080    |
 | Etotal =847.337    grad(E)=62.254     E(BOND)=236.648    E(ANGL)=430.300    |
 | E(IMPR)=76.777     E(VDW )=20.652     E(CDIH)=48.648     E(NOE )=34.312     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1604.222        E(kin)=803.530       temperature=1002.118   |
 | Etotal =800.693    grad(E)=63.116     E(BOND)=263.928    E(ANGL)=369.148    |
 | E(IMPR)=76.250     E(VDW )=18.014     E(CDIH)=48.127     E(NOE )=25.226     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1585.495        E(kin)=835.129       temperature=1041.527   |
 | Etotal =750.366    grad(E)=63.249     E(BOND)=254.725    E(ANGL)=328.797    |
 | E(IMPR)=80.218     E(VDW )=17.042     E(CDIH)=51.381     E(NOE )=18.203     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1609.875        E(kin)=794.779       temperature=991.204    |
 | Etotal =815.096    grad(E)=62.895     E(BOND)=253.715    E(ANGL)=400.813    |
 | E(IMPR)=75.571     E(VDW )=15.639     E(CDIH)=44.579     E(NOE )=24.780     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1597.030        E(kin)=808.753       temperature=1008.632   |
 | Etotal =788.277    grad(E)=63.999     E(BOND)=242.399    E(ANGL)=387.947    |
 | E(IMPR)=73.394     E(VDW )=15.087     E(CDIH)=49.120     E(NOE )=20.331     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1567.745        E(kin)=767.309       temperature=956.945    |
 | Etotal =800.437    grad(E)=62.521     E(BOND)=234.098    E(ANGL)=381.827    |
 | E(IMPR)=92.481     E(VDW )=14.513     E(CDIH)=51.626     E(NOE )=25.892     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1625.346        E(kin)=810.419       temperature=1010.709   |
 | Etotal =814.927    grad(E)=62.029     E(BOND)=255.698    E(ANGL)=379.581    |
 | E(IMPR)=94.517     E(VDW )=15.738     E(CDIH)=43.217     E(NOE )=26.175     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1616.944        E(kin)=773.032       temperature=964.083    |
 | Etotal =843.912    grad(E)=64.951     E(BOND)=256.541    E(ANGL)=428.578    |
 | E(IMPR)=78.556     E(VDW )=18.407     E(CDIH)=40.324     E(NOE )=21.506     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1594.459        E(kin)=807.738       temperature=1007.366   |
 | Etotal =786.721    grad(E)=62.691     E(BOND)=258.754    E(ANGL)=341.708    |
 | E(IMPR)=97.428     E(VDW )=19.923     E(CDIH)=42.570     E(NOE )=26.339     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1591.687        E(kin)=788.759       temperature=983.696    |
 | Etotal =802.928    grad(E)=63.883     E(BOND)=265.427    E(ANGL)=351.509    |
 | E(IMPR)=103.681    E(VDW )=19.311     E(CDIH)=37.705     E(NOE )=25.296     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1590.553        E(kin)=823.023       temperature=1026.429   |
 | Etotal =767.530    grad(E)=62.698     E(BOND)=257.530    E(ANGL)=336.523    |
 | E(IMPR)=92.943     E(VDW )=19.416     E(CDIH)=31.917     E(NOE )=29.201     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1575.582        E(kin)=820.060       temperature=1022.734   |
 | Etotal =755.522    grad(E)=60.393     E(BOND)=245.791    E(ANGL)=359.623    |
 | E(IMPR)=77.775     E(VDW )=21.555     E(CDIH)=35.055     E(NOE )=15.724     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1608.609        E(kin)=782.891       temperature=976.378    |
 | Etotal =825.718    grad(E)=63.955     E(BOND)=270.880    E(ANGL)=372.879    |
 | E(IMPR)=76.598     E(VDW )=24.231     E(CDIH)=53.504     E(NOE )=27.627     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1613.348        E(kin)=802.818       temperature=1001.231   |
 | Etotal =810.530    grad(E)=62.758     E(BOND)=245.824    E(ANGL)=394.027    |
 | E(IMPR)=88.960     E(VDW )=26.325     E(CDIH)=41.408     E(NOE )=13.986     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1636.954        E(kin)=820.203       temperature=1022.911   |
 | Etotal =816.751    grad(E)=66.662     E(BOND)=261.198    E(ANGL)=382.748    |
 | E(IMPR)=90.849     E(VDW )=27.947     E(CDIH)=36.557     E(NOE )=17.453     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1621.865        E(kin)=822.578       temperature=1025.874   |
 | Etotal =799.286    grad(E)=61.133     E(BOND)=239.441    E(ANGL)=359.469    |
 | E(IMPR)=98.222     E(VDW )=27.666     E(CDIH)=47.453     E(NOE )=27.035     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1621.294        E(kin)=806.667       temperature=1006.031   |
 | Etotal =814.627    grad(E)=62.989     E(BOND)=252.933    E(ANGL)=387.215    |
 | E(IMPR)=90.059     E(VDW )=25.499     E(CDIH)=48.040     E(NOE )=10.881     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1620.237        E(kin)=785.163       temperature=979.212    |
 | Etotal =835.074    grad(E)=66.434     E(BOND)=290.650    E(ANGL)=393.868    |
 | E(IMPR)=71.598     E(VDW )=23.935     E(CDIH)=49.554     E(NOE )=5.469      |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1600.023        E(kin)=767.364       temperature=957.014    |
 | Etotal =832.660    grad(E)=64.936     E(BOND)=272.448    E(ANGL)=398.736    |
 | E(IMPR)=74.344     E(VDW )=23.180     E(CDIH)=40.461     E(NOE )=23.491     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1642.666        E(kin)=845.536       temperature=1054.505   |
 | Etotal =797.131    grad(E)=62.256     E(BOND)=270.009    E(ANGL)=365.657    |
 | E(IMPR)=94.080     E(VDW )=23.395     E(CDIH)=33.321     E(NOE )=10.668     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1617.391        E(kin)=808.297       temperature=1008.064   |
 | Etotal =809.093    grad(E)=64.776     E(BOND)=251.559    E(ANGL)=396.200    |
 | E(IMPR)=80.670     E(VDW )=21.818     E(CDIH)=36.776     E(NOE )=22.072     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1622.193        E(kin)=800.091       temperature=997.829    |
 | Etotal =822.102    grad(E)=65.027     E(BOND)=248.193    E(ANGL)=401.362    |
 | E(IMPR)=87.817     E(VDW )=20.202     E(CDIH)=34.285     E(NOE )=30.244     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1587.936        E(kin)=798.396       temperature=995.716    |
 | Etotal =789.540    grad(E)=64.186     E(BOND)=259.479    E(ANGL)=388.330    |
 | E(IMPR)=80.836     E(VDW )=20.720     E(CDIH)=28.789     E(NOE )=11.386     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1607.441        E(kin)=807.252       temperature=1006.760   |
 | Etotal =800.189    grad(E)=65.101     E(BOND)=256.402    E(ANGL)=377.875    |
 | E(IMPR)=91.727     E(VDW )=20.333     E(CDIH)=27.735     E(NOE )=26.118     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1603.671        E(kin)=801.425       temperature=999.494    |
 | Etotal =802.245    grad(E)=63.475     E(BOND)=288.920    E(ANGL)=346.628    |
 | E(IMPR)=88.765     E(VDW )=23.249     E(CDIH)=34.162     E(NOE )=20.522     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1637.717        E(kin)=771.404       temperature=962.052    |
 | Etotal =866.313    grad(E)=66.855     E(BOND)=291.348    E(ANGL)=406.572    |
 | E(IMPR)=81.856     E(VDW )=25.221     E(CDIH)=42.919     E(NOE )=18.398     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1625.103        E(kin)=809.481       temperature=1009.540   |
 | Etotal =815.621    grad(E)=67.205     E(BOND)=274.087    E(ANGL)=354.691    |
 | E(IMPR)=94.282     E(VDW )=25.221     E(CDIH)=39.504     E(NOE )=27.837     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1610.913        E(kin)=868.313       temperature=1082.913   |
 | Etotal =742.600    grad(E)=60.605     E(BOND)=220.000    E(ANGL)=334.929    |
 | E(IMPR)=107.673    E(VDW )=22.038     E(CDIH)=36.132     E(NOE )=21.829     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1598.306        E(kin)=854.511       temperature=1065.699   |
 | Etotal =743.794    grad(E)=61.968     E(BOND)=273.227    E(ANGL)=337.951    |
 | E(IMPR)=70.839     E(VDW )=19.382     E(CDIH)=22.839     E(NOE )=19.555     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1595.313        E(kin)=841.957       temperature=1050.043   |
 | Etotal =753.356    grad(E)=61.210     E(BOND)=243.717    E(ANGL)=354.975    |
 | E(IMPR)=90.826     E(VDW )=18.626     E(CDIH)=23.274     E(NOE )=21.938     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1607.891        E(kin)=840.174       temperature=1047.818   |
 | Etotal =767.717    grad(E)=63.822     E(BOND)=253.635    E(ANGL)=361.325    |
 | E(IMPR)=73.638     E(VDW )=22.153     E(CDIH)=36.724     E(NOE )=20.242     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1628.821        E(kin)=774.605       temperature=966.044    |
 | Etotal =854.217    grad(E)=68.443     E(BOND)=278.560    E(ANGL)=408.459    |
 | E(IMPR)=75.818     E(VDW )=21.564     E(CDIH)=44.384     E(NOE )=25.433     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1646.547        E(kin)=812.104       temperature=1012.811   |
 | Etotal =834.444    grad(E)=66.163     E(BOND)=271.173    E(ANGL)=388.534    |
 | E(IMPR)=86.897     E(VDW )=20.899     E(CDIH)=50.172     E(NOE )=16.769     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1623.902        E(kin)=782.629       temperature=976.052    |
 | Etotal =841.273    grad(E)=65.972     E(BOND)=247.833    E(ANGL)=401.180    |
 | E(IMPR)=102.311    E(VDW )=18.241     E(CDIH)=47.058     E(NOE )=24.651     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1620.565        E(kin)=780.528       temperature=973.432    |
 | Etotal =840.036    grad(E)=67.861     E(BOND)=285.327    E(ANGL)=382.329    |
 | E(IMPR)=74.156     E(VDW )=15.509     E(CDIH)=54.534     E(NOE )=28.182     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1603.404        E(kin)=808.389       temperature=1008.178   |
 | Etotal =795.014    grad(E)=63.638     E(BOND)=271.892    E(ANGL)=368.114    |
 | E(IMPR)=73.012     E(VDW )=15.004     E(CDIH)=49.870     E(NOE )=17.122     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1602.102        E(kin)=831.106       temperature=1036.509   |
 | Etotal =770.996    grad(E)=64.329     E(BOND)=267.889    E(ANGL)=332.796    |
 | E(IMPR)=89.956     E(VDW )=14.549     E(CDIH)=50.528     E(NOE )=15.278     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1623.084        E(kin)=808.966       temperature=1008.897   |
 | Etotal =814.118    grad(E)=68.506     E(BOND)=263.327    E(ANGL)=374.272    |
 | E(IMPR)=93.947     E(VDW )=15.039     E(CDIH)=57.040     E(NOE )=10.493     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1620.566        E(kin)=796.741       temperature=993.651    |
 | Etotal =823.825    grad(E)=69.245     E(BOND)=282.433    E(ANGL)=374.846    |
 | E(IMPR)=84.192     E(VDW )=17.028     E(CDIH)=55.963     E(NOE )=9.363      |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1642.519        E(kin)=792.386       temperature=988.220    |
 | Etotal =850.133    grad(E)=66.098     E(BOND)=277.059    E(ANGL)=382.175    |
 | E(IMPR)=94.772     E(VDW )=17.675     E(CDIH)=54.408     E(NOE )=24.044     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1632.395        E(kin)=797.618       temperature=994.745    |
 | Etotal =834.777    grad(E)=68.015     E(BOND)=273.523    E(ANGL)=383.786    |
 | E(IMPR)=84.858     E(VDW )=18.270     E(CDIH)=52.256     E(NOE )=22.084     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1617.567        E(kin)=833.583       temperature=1039.599   |
 | Etotal =783.984    grad(E)=67.709     E(BOND)=284.109    E(ANGL)=333.279    |
 | E(IMPR)=85.056     E(VDW )=18.441     E(CDIH)=44.704     E(NOE )=18.395     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1607.532        E(kin)=772.125       temperature=962.952    |
 | Etotal =835.407    grad(E)=68.096     E(BOND)=273.130    E(ANGL)=385.448    |
 | E(IMPR)=103.295    E(VDW )=16.193     E(CDIH)=41.294     E(NOE )=16.046     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1625.870        E(kin)=827.801       temperature=1032.388   |
 | Etotal =798.069    grad(E)=63.509     E(BOND)=248.494    E(ANGL)=372.682    |
 | E(IMPR)=107.381    E(VDW )=16.959     E(CDIH)=33.405     E(NOE )=19.148     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1605.866        E(kin)=822.958       temperature=1026.348   |
 | Etotal =782.908    grad(E)=65.651     E(BOND)=270.955    E(ANGL)=358.863    |
 | E(IMPR)=82.182     E(VDW )=14.990     E(CDIH)=44.617     E(NOE )=11.301     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1608.083        E(kin)=794.510       temperature=990.869    |
 | Etotal =813.573    grad(E)=64.165     E(BOND)=280.902    E(ANGL)=375.437    |
 | E(IMPR)=74.651     E(VDW )=14.561     E(CDIH)=53.259     E(NOE )=14.763     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1609.304        E(kin)=798.771       temperature=996.183    |
 | Etotal =810.533    grad(E)=66.205     E(BOND)=260.575    E(ANGL)=386.370    |
 | E(IMPR)=98.991     E(VDW )=16.467     E(CDIH)=36.615     E(NOE )=11.515     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1617.121        E(kin)=789.902       temperature=985.122    |
 | Etotal =827.219    grad(E)=64.840     E(BOND)=266.309    E(ANGL)=396.855    |
 | E(IMPR)=92.659     E(VDW )=18.362     E(CDIH)=37.079     E(NOE )=15.956     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1618.529        E(kin)=853.666       temperature=1064.645   |
 | Etotal =764.863    grad(E)=63.681     E(BOND)=249.474    E(ANGL)=364.391    |
 | E(IMPR)=74.176     E(VDW )=17.955     E(CDIH)=40.149     E(NOE )=18.717     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1613.327        E(kin)=764.382       temperature=953.295    |
 | Etotal =848.945    grad(E)=67.982     E(BOND)=253.297    E(ANGL)=435.854    |
 | E(IMPR)=83.471     E(VDW )=18.432     E(CDIH)=30.638     E(NOE )=27.254     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1601.641        E(kin)=815.576       temperature=1017.142   |
 | Etotal =786.065    grad(E)=64.918     E(BOND)=259.428    E(ANGL)=378.543    |
 | E(IMPR)=76.857     E(VDW )=19.318     E(CDIH)=33.125     E(NOE )=18.794     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1594.209        E(kin)=738.100       temperature=920.518    |
 | Etotal =856.109    grad(E)=67.242     E(BOND)=281.861    E(ANGL)=417.444    |
 | E(IMPR)=90.444     E(VDW )=20.819     E(CDIH)=28.685     E(NOE )=16.856     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1614.997        E(kin)=804.081       temperature=1002.806   |
 | Etotal =810.916    grad(E)=67.930     E(BOND)=273.995    E(ANGL)=386.107    |
 | E(IMPR)=67.813     E(VDW )=21.682     E(CDIH)=29.384     E(NOE )=31.934     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1613.048        E(kin)=827.309       temperature=1031.774   |
 | Etotal =785.739    grad(E)=66.042     E(BOND)=253.274    E(ANGL)=358.377    |
 | E(IMPR)=106.062    E(VDW )=24.274     E(CDIH)=25.903     E(NOE )=17.850     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1623.827        E(kin)=785.398       temperature=979.505    |
 | Etotal =838.429    grad(E)=65.877     E(BOND)=275.892    E(ANGL)=382.103    |
 | E(IMPR)=107.411    E(VDW )=25.931     E(CDIH)=26.032     E(NOE )=21.059     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1593.477        E(kin)=804.811       temperature=1003.716   |
 | Etotal =788.666    grad(E)=65.315     E(BOND)=271.078    E(ANGL)=371.548    |
 | E(IMPR)=76.889     E(VDW )=25.027     E(CDIH)=27.565     E(NOE )=16.559     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1605.753        E(kin)=776.980       temperature=969.006    |
 | Etotal =828.773    grad(E)=68.793     E(BOND)=293.516    E(ANGL)=364.289    |
 | E(IMPR)=97.009     E(VDW )=24.775     E(CDIH)=37.943     E(NOE )=11.241     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1620.345        E(kin)=799.388       temperature=996.952    |
 | Etotal =820.957    grad(E)=68.293     E(BOND)=278.139    E(ANGL)=364.154    |
 | E(IMPR)=99.204     E(VDW )=24.418     E(CDIH)=33.914     E(NOE )=21.127     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1625.772        E(kin)=832.043       temperature=1037.678   |
 | Etotal =793.728    grad(E)=66.565     E(BOND)=277.856    E(ANGL)=351.746    |
 | E(IMPR)=90.555     E(VDW )=23.372     E(CDIH)=33.322     E(NOE )=16.877     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1635.515        E(kin)=793.917       temperature=990.129    |
 | Etotal =841.598    grad(E)=69.503     E(BOND)=307.087    E(ANGL)=374.677    |
 | E(IMPR)=84.375     E(VDW )=23.266     E(CDIH)=33.686     E(NOE )=18.508     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1629.572        E(kin)=814.305       temperature=1015.556   |
 | Etotal =815.267    grad(E)=65.953     E(BOND)=290.285    E(ANGL)=320.457    |
 | E(IMPR)=122.163    E(VDW )=23.491     E(CDIH)=33.279     E(NOE )=25.592     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1631.161        E(kin)=797.182       temperature=994.201    |
 | Etotal =833.979    grad(E)=66.978     E(BOND)=293.797    E(ANGL)=383.086    |
 | E(IMPR)=79.552     E(VDW )=23.638     E(CDIH)=38.922     E(NOE )=14.984     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1636.961        E(kin)=786.487       temperature=980.863    |
 | Etotal =850.474    grad(E)=70.574     E(BOND)=297.650    E(ANGL)=379.061    |
 | E(IMPR)=89.237     E(VDW )=23.771     E(CDIH)=41.019     E(NOE )=19.735     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1629.973        E(kin)=801.327       temperature=999.370    |
 | Etotal =828.646    grad(E)=68.857     E(BOND)=268.976    E(ANGL)=399.298    |
 | E(IMPR)=79.232     E(VDW )=23.595     E(CDIH)=34.267     E(NOE )=23.278     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1615.669        E(kin)=804.854       temperature=1003.770   |
 | Etotal =810.815    grad(E)=65.854     E(BOND)=272.266    E(ANGL)=375.307    |
 | E(IMPR)=85.142     E(VDW )=23.995     E(CDIH)=40.618     E(NOE )=13.487     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1638.447        E(kin)=800.949       temperature=998.899    |
 | Etotal =837.497    grad(E)=72.369     E(BOND)=333.581    E(ANGL)=351.593    |
 | E(IMPR)=63.152     E(VDW )=23.546     E(CDIH)=47.720     E(NOE )=17.905     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1600.939        E(kin)=814.582       temperature=1015.902   |
 | Etotal =786.357    grad(E)=67.297     E(BOND)=254.611    E(ANGL)=371.031    |
 | E(IMPR)=86.430     E(VDW )=22.589     E(CDIH)=37.304     E(NOE )=14.391     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1604.234        E(kin)=807.500       temperature=1007.069   |
 | Etotal =796.734    grad(E)=68.764     E(BOND)=294.982    E(ANGL)=335.550    |
 | E(IMPR)=93.730     E(VDW )=21.182     E(CDIH)=41.048     E(NOE )=10.243     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1596.555        E(kin)=798.188       temperature=995.455    |
 | Etotal =798.367    grad(E)=68.008     E(BOND)=297.271    E(ANGL)=356.746    |
 | E(IMPR)=65.769     E(VDW )=20.492     E(CDIH)=36.482     E(NOE )=21.607     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1612.647        E(kin)=846.101       temperature=1055.211   |
 | Etotal =766.546    grad(E)=64.784     E(BOND)=286.925    E(ANGL)=335.202    |
 | E(IMPR)=68.232     E(VDW )=20.584     E(CDIH)=39.039     E(NOE )=16.563     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1618.902        E(kin)=787.781       temperature=982.476    |
 | Etotal =831.122    grad(E)=66.640     E(BOND)=271.027    E(ANGL)=380.709    |
 | E(IMPR)=89.651     E(VDW )=19.952     E(CDIH)=40.113     E(NOE )=29.670     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1628.330        E(kin)=796.469       temperature=993.312    |
 | Etotal =831.862    grad(E)=69.448     E(BOND)=320.093    E(ANGL)=341.428    |
 | E(IMPR)=92.716     E(VDW )=19.641     E(CDIH)=33.764     E(NOE )=24.220     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1628.461        E(kin)=802.675       temperature=1001.052   |
 | Etotal =825.786    grad(E)=68.000     E(BOND)=269.818    E(ANGL)=394.028    |
 | E(IMPR)=94.822     E(VDW )=20.811     E(CDIH)=34.770     E(NOE )=11.537     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1631.983        E(kin)=797.808       temperature=994.983    |
 | Etotal =834.175    grad(E)=66.870     E(BOND)=261.551    E(ANGL)=409.300    |
 | E(IMPR)=95.525     E(VDW )=22.303     E(CDIH)=32.457     E(NOE )=13.038     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1631.842        E(kin)=805.410       temperature=1004.463   |
 | Etotal =826.432    grad(E)=68.156     E(BOND)=275.807    E(ANGL)=368.534    |
 | E(IMPR)=89.722     E(VDW )=21.405     E(CDIH)=45.400     E(NOE )=25.566     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1675.543        E(kin)=802.150       temperature=1000.397   |
 | Etotal =873.393    grad(E)=66.365     E(BOND)=268.138    E(ANGL)=431.940    |
 | E(IMPR)=83.325     E(VDW )=23.755     E(CDIH)=32.601     E(NOE )=33.634     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1633.373        E(kin)=806.721       temperature=1006.097   |
 | Etotal =826.652    grad(E)=69.025     E(BOND)=293.655    E(ANGL)=358.659    |
 | E(IMPR)=79.237     E(VDW )=23.565     E(CDIH)=48.538     E(NOE )=22.998     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1679.918        E(kin)=782.755       temperature=976.209    |
 | Etotal =897.163    grad(E)=72.492     E(BOND)=298.633    E(ANGL)=423.152    |
 | E(IMPR)=79.020     E(VDW )=21.620     E(CDIH)=55.033     E(NOE )=19.704     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1642.411        E(kin)=797.022       temperature=994.001    |
 | Etotal =845.390    grad(E)=69.375     E(BOND)=290.957    E(ANGL)=402.016    |
 | E(IMPR)=81.546     E(VDW )=21.134     E(CDIH)=34.194     E(NOE )=15.543     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1628.517        E(kin)=809.467       temperature=1009.522   |
 | Etotal =819.050    grad(E)=65.925     E(BOND)=285.947    E(ANGL)=358.889    |
 | E(IMPR)=101.574    E(VDW )=20.284     E(CDIH)=36.221     E(NOE )=16.134     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1631.251        E(kin)=789.583       temperature=984.724    |
 | Etotal =841.669    grad(E)=68.665     E(BOND)=294.394    E(ANGL)=396.388    |
 | E(IMPR)=84.206     E(VDW )=17.480     E(CDIH)=36.268     E(NOE )=12.933     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1634.580        E(kin)=802.958       temperature=1001.405   |
 | Etotal =831.622    grad(E)=64.548     E(BOND)=287.031    E(ANGL)=376.520    |
 | E(IMPR)=102.114    E(VDW )=18.207     E(CDIH)=29.529     E(NOE )=18.222     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1626.874        E(kin)=793.373       temperature=989.451    |
 | Etotal =833.501    grad(E)=69.717     E(BOND)=321.474    E(ANGL)=370.389    |
 | E(IMPR)=82.017     E(VDW )=16.725     E(CDIH)=34.348     E(NOE )=8.549      |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1625.492        E(kin)=793.002       temperature=988.988    |
 | Etotal =832.490    grad(E)=65.980     E(BOND)=291.362    E(ANGL)=355.416    |
 | E(IMPR)=111.511    E(VDW )=17.718     E(CDIH)=34.456     E(NOE )=22.027     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1629.581        E(kin)=819.366       temperature=1021.868   |
 | Etotal =810.215    grad(E)=69.286     E(BOND)=298.471    E(ANGL)=336.384    |
 | E(IMPR)=94.749     E(VDW )=18.628     E(CDIH)=40.525     E(NOE )=21.457     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1607.447        E(kin)=847.218       temperature=1056.603   |
 | Etotal =760.229    grad(E)=64.183     E(BOND)=263.466    E(ANGL)=363.300    |
 | E(IMPR)=65.396     E(VDW )=20.544     E(CDIH)=35.450     E(NOE )=12.074     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1609.844        E(kin)=794.242       temperature=990.535    |
 | Etotal =815.602    grad(E)=67.846     E(BOND)=278.755    E(ANGL)=397.126    |
 | E(IMPR)=69.563     E(VDW )=22.672     E(CDIH)=28.593     E(NOE )=18.893     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1614.831        E(kin)=809.578       temperature=1009.661   |
 | Etotal =805.253    grad(E)=67.360     E(BOND)=289.013    E(ANGL)=347.985    |
 | E(IMPR)=83.178     E(VDW )=22.053     E(CDIH)=46.728     E(NOE )=16.297     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1619.301        E(kin)=803.223       temperature=1001.735   |
 | Etotal =816.078    grad(E)=67.433     E(BOND)=305.995    E(ANGL)=357.535    |
 | E(IMPR)=77.985     E(VDW )=20.281     E(CDIH)=42.341     E(NOE )=11.941     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1630.833        E(kin)=785.299       temperature=979.381    |
 | Etotal =845.534    grad(E)=69.613     E(BOND)=292.932    E(ANGL)=388.829    |
 | E(IMPR)=90.059     E(VDW )=19.573     E(CDIH)=38.917     E(NOE )=15.224     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1610.418        E(kin)=803.909       temperature=1002.591   |
 | Etotal =806.508    grad(E)=65.768     E(BOND)=258.298    E(ANGL)=392.719    |
 | E(IMPR)=76.283     E(VDW )=18.698     E(CDIH)=36.094     E(NOE )=24.415     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1588.936        E(kin)=793.541       temperature=989.660    |
 | Etotal =795.395    grad(E)=69.305     E(BOND)=296.968    E(ANGL)=347.482    |
 | E(IMPR)=92.486     E(VDW )=18.059     E(CDIH)=27.661     E(NOE )=12.740     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1602.112        E(kin)=837.531       temperature=1044.522   |
 | Etotal =764.582    grad(E)=68.279     E(BOND)=260.725    E(ANGL)=364.796    |
 | E(IMPR)=84.098     E(VDW )=19.008     E(CDIH)=22.361     E(NOE )=13.593     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1613.706        E(kin)=845.144       temperature=1054.017   |
 | Etotal =768.562    grad(E)=67.226     E(BOND)=265.565    E(ANGL)=368.445    |
 | E(IMPR)=63.397     E(VDW )=19.470     E(CDIH)=34.828     E(NOE )=16.856     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1612.564        E(kin)=791.771       temperature=987.453    |
 | Etotal =820.793    grad(E)=68.584     E(BOND)=263.003    E(ANGL)=400.486    |
 | E(IMPR)=90.278     E(VDW )=18.005     E(CDIH)=30.141     E(NOE )=18.879     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1614.791        E(kin)=781.194       temperature=974.262    |
 | Etotal =833.597    grad(E)=69.898     E(BOND)=322.038    E(ANGL)=365.553    |
 | E(IMPR)=86.207     E(VDW )=18.715     E(CDIH)=27.360     E(NOE )=13.724     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1609.982        E(kin)=798.630       temperature=996.007    |
 | Etotal =811.352    grad(E)=69.648     E(BOND)=295.113    E(ANGL)=378.354    |
 | E(IMPR)=86.744     E(VDW )=16.702     E(CDIH)=26.053     E(NOE )=8.386      |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1627.273        E(kin)=769.668       temperature=959.887    |
 | Etotal =857.605    grad(E)=69.423     E(BOND)=296.002    E(ANGL)=391.440    |
 | E(IMPR)=100.000    E(VDW )=17.906     E(CDIH)=28.884     E(NOE )=23.373     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1590.890        E(kin)=796.281       temperature=993.078    |
 | Etotal =794.609    grad(E)=67.595     E(BOND)=274.033    E(ANGL)=373.716    |
 | E(IMPR)=93.285     E(VDW )=18.352     E(CDIH)=24.022     E(NOE )=11.202     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1601.268        E(kin)=752.433       temperature=938.392    |
 | Etotal =848.835    grad(E)=72.140     E(BOND)=306.948    E(ANGL)=381.900    |
 | E(IMPR)=94.241     E(VDW )=20.264     E(CDIH)=37.806     E(NOE )=7.675      |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1617.727        E(kin)=755.658       temperature=942.415    |
 | Etotal =862.069    grad(E)=71.382     E(BOND)=324.993    E(ANGL)=388.629    |
 | E(IMPR)=80.072     E(VDW )=20.662     E(CDIH)=36.431     E(NOE )=11.282     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1625.149        E(kin)=825.264       temperature=1029.223   |
 | Etotal =799.886    grad(E)=67.747     E(BOND)=270.609    E(ANGL)=382.140    |
 | E(IMPR)=80.107     E(VDW )=19.459     E(CDIH)=31.930     E(NOE )=15.641     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1618.572        E(kin)=809.606       temperature=1009.696   |
 | Etotal =808.966    grad(E)=66.446     E(BOND)=269.001    E(ANGL)=380.866    |
 | E(IMPR)=96.684     E(VDW )=20.127     E(CDIH)=27.592     E(NOE )=14.697     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1607.985        E(kin)=817.183       temperature=1019.146   |
 | Etotal =790.802    grad(E)=66.171     E(BOND)=279.338    E(ANGL)=362.569    |
 | E(IMPR)=84.275     E(VDW )=18.871     E(CDIH)=32.791     E(NOE )=12.958     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1618.896        E(kin)=814.023       temperature=1015.204   |
 | Etotal =804.874    grad(E)=68.324     E(BOND)=278.422    E(ANGL)=362.665    |
 | E(IMPR)=75.951     E(VDW )=19.645     E(CDIH)=52.795     E(NOE )=15.396     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1657.929        E(kin)=790.699       temperature=986.116    |
 | Etotal =867.230    grad(E)=68.929     E(BOND)=319.315    E(ANGL)=357.842    |
 | E(IMPR)=120.318    E(VDW )=19.204     E(CDIH)=38.486     E(NOE )=12.066     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1626.296        E(kin)=806.387       temperature=1005.682   |
 | Etotal =819.909    grad(E)=67.676     E(BOND)=312.154    E(ANGL)=357.043    |
 | E(IMPR)=88.268     E(VDW )=18.114     E(CDIH)=31.445     E(NOE )=12.884     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1631.399        E(kin)=819.975       temperature=1022.627   |
 | Etotal =811.425    grad(E)=68.216     E(BOND)=292.289    E(ANGL)=345.306    |
 | E(IMPR)=102.467    E(VDW )=17.354     E(CDIH)=31.665     E(NOE )=22.344     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1605.008        E(kin)=798.884       temperature=996.324    |
 | Etotal =806.124    grad(E)=71.022     E(BOND)=281.999    E(ANGL)=358.450    |
 | E(IMPR)=88.853     E(VDW )=17.510     E(CDIH)=37.770     E(NOE )=21.542     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1628.998        E(kin)=806.776       temperature=1006.167   |
 | Etotal =822.222    grad(E)=69.153     E(BOND)=302.473    E(ANGL)=331.487    |
 | E(IMPR)=93.574     E(VDW )=19.052     E(CDIH)=54.651     E(NOE )=20.985     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1657.680        E(kin)=811.140       temperature=1011.609   |
 | Etotal =846.540    grad(E)=71.700     E(BOND)=302.034    E(ANGL)=389.620    |
 | E(IMPR)=67.317     E(VDW )=19.671     E(CDIH)=53.232     E(NOE )=14.668     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1639.292        E(kin)=818.361       temperature=1020.615   |
 | Etotal =820.931    grad(E)=69.049     E(BOND)=263.611    E(ANGL)=395.437    |
 | E(IMPR)=92.226     E(VDW )=19.055     E(CDIH)=35.672     E(NOE )=14.930     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1627.005        E(kin)=839.334       temperature=1046.770   |
 | Etotal =787.671    grad(E)=67.412     E(BOND)=266.529    E(ANGL)=380.103    |
 | E(IMPR)=66.283     E(VDW )=18.463     E(CDIH)=32.419     E(NOE )=23.875     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1587.039        E(kin)=779.846       temperature=972.581    |
 | Etotal =807.193    grad(E)=66.614     E(BOND)=288.410    E(ANGL)=372.817    |
 | E(IMPR)=80.616     E(VDW )=19.370     E(CDIH)=28.533     E(NOE )=17.446     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1592.949        E(kin)=769.854       temperature=960.119    |
 | Etotal =823.096    grad(E)=70.287     E(BOND)=274.476    E(ANGL)=381.001    |
 | E(IMPR)=96.336     E(VDW )=20.679     E(CDIH)=30.960     E(NOE )=19.643     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1651.165        E(kin)=837.194       temperature=1044.102   |
 | Etotal =813.971    grad(E)=68.213     E(BOND)=257.253    E(ANGL)=391.365    |
 | E(IMPR)=74.955     E(VDW )=22.034     E(CDIH)=48.547     E(NOE )=19.817     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1643.261        E(kin)=817.573       temperature=1019.632   |
 | Etotal =825.688    grad(E)=69.725     E(BOND)=276.117    E(ANGL)=351.978    |
 | E(IMPR)=100.553    E(VDW )=23.167     E(CDIH)=47.167     E(NOE )=26.705     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1597.867        E(kin)=848.752       temperature=1058.517   |
 | Etotal =749.115    grad(E)=62.662     E(BOND)=227.135    E(ANGL)=389.919    |
 | E(IMPR)=60.829     E(VDW )=24.357     E(CDIH)=43.559     E(NOE )=3.317      |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1636.450        E(kin)=793.209       temperature=989.246    |
 | Etotal =843.241    grad(E)=69.857     E(BOND)=269.889    E(ANGL)=378.430    |
 | E(IMPR)=94.448     E(VDW )=23.307     E(CDIH)=61.782     E(NOE )=15.386     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1637.951        E(kin)=834.237       temperature=1040.414   |
 | Etotal =803.714    grad(E)=68.377     E(BOND)=310.135    E(ANGL)=331.817    |
 | E(IMPR)=50.299     E(VDW )=22.153     E(CDIH)=53.780     E(NOE )=35.530     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1658.169        E(kin)=763.072       temperature=951.661    |
 | Etotal =895.097    grad(E)=71.188     E(BOND)=268.816    E(ANGL)=458.026    |
 | E(IMPR)=87.630     E(VDW )=22.673     E(CDIH)=34.738     E(NOE )=23.214     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1642.981        E(kin)=782.538       temperature=975.938    |
 | Etotal =860.443    grad(E)=69.017     E(BOND)=264.725    E(ANGL)=411.497    |
 | E(IMPR)=90.665     E(VDW )=22.155     E(CDIH)=45.242     E(NOE )=26.159     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1627.349        E(kin)=763.792       temperature=952.559    |
 | Etotal =863.557    grad(E)=70.048     E(BOND)=286.473    E(ANGL)=384.342    |
 | E(IMPR)=104.945    E(VDW )=22.976     E(CDIH)=47.567     E(NOE )=17.253     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1611.326        E(kin)=810.874       temperature=1011.277   |
 | Etotal =800.453    grad(E)=67.007     E(BOND)=274.096    E(ANGL)=379.183    |
 | E(IMPR)=73.111     E(VDW )=22.346     E(CDIH)=41.499     E(NOE )=10.218     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1617.986        E(kin)=852.750       temperature=1063.503   |
 | Etotal =765.236    grad(E)=62.881     E(BOND)=244.696    E(ANGL)=354.737    |
 | E(IMPR)=88.286     E(VDW )=19.130     E(CDIH)=34.853     E(NOE )=23.534     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1630.386        E(kin)=800.038       temperature=997.764    |
 | Etotal =830.348    grad(E)=66.944     E(BOND)=289.601    E(ANGL)=375.093    |
 | E(IMPR)=87.700     E(VDW )=19.065     E(CDIH)=33.255     E(NOE )=25.633     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1610.323        E(kin)=807.837       temperature=1007.489   |
 | Etotal =802.486    grad(E)=67.169     E(BOND)=275.751    E(ANGL)=375.917    |
 | E(IMPR)=75.538     E(VDW )=18.073     E(CDIH)=32.939     E(NOE )=24.268     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1646.857        E(kin)=816.891       temperature=1018.781   |
 | Etotal =829.967    grad(E)=68.911     E(BOND)=269.282    E(ANGL)=386.919    |
 | E(IMPR)=95.488     E(VDW )=17.841     E(CDIH)=40.114     E(NOE )=20.322     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1605.127        E(kin)=836.333       temperature=1043.029   |
 | Etotal =768.794    grad(E)=66.421     E(BOND)=282.777    E(ANGL)=344.015    |
 | E(IMPR)=79.587     E(VDW )=15.824     E(CDIH)=35.551     E(NOE )=11.040     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1604.202        E(kin)=813.020       temperature=1013.954   |
 | Etotal =791.182    grad(E)=64.595     E(BOND)=240.445    E(ANGL)=386.528    |
 | E(IMPR)=100.908    E(VDW )=16.946     E(CDIH)=28.768     E(NOE )=17.587     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1612.461        E(kin)=836.494       temperature=1043.229   |
 | Etotal =775.967    grad(E)=63.131     E(BOND)=246.296    E(ANGL)=385.426    |
 | E(IMPR)=88.589     E(VDW )=16.573     E(CDIH)=30.011     E(NOE )=9.073      |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1600.316        E(kin)=824.030       temperature=1027.684   |
 | Etotal =776.286    grad(E)=65.819     E(BOND)=265.298    E(ANGL)=365.689    |
 | E(IMPR)=80.051     E(VDW )=18.837     E(CDIH)=35.387     E(NOE )=11.023     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1610.467        E(kin)=783.548       temperature=977.198    |
 | Etotal =826.919    grad(E)=68.401     E(BOND)=283.736    E(ANGL)=371.019    |
 | E(IMPR)=84.702     E(VDW )=19.219     E(CDIH)=43.083     E(NOE )=25.159     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1611.569        E(kin)=774.415       temperature=965.808    |
 | Etotal =837.154    grad(E)=68.669     E(BOND)=272.783    E(ANGL)=396.219    |
 | E(IMPR)=92.418     E(VDW )=18.063     E(CDIH)=42.470     E(NOE )=15.201     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1592.343        E(kin)=820.271       temperature=1022.997   |
 | Etotal =772.072    grad(E)=64.568     E(BOND)=286.049    E(ANGL)=328.647    |
 | E(IMPR)=72.882     E(VDW )=18.522     E(CDIH)=32.574     E(NOE )=33.398     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1621.532        E(kin)=826.575       temperature=1030.858   |
 | Etotal =794.958    grad(E)=68.979     E(BOND)=288.709    E(ANGL)=357.144    |
 | E(IMPR)=83.980     E(VDW )=19.330     E(CDIH)=30.737     E(NOE )=15.058     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1607.370        E(kin)=748.561       temperature=933.564    |
 | Etotal =858.809    grad(E)=68.775     E(BOND)=287.662    E(ANGL)=412.611    |
 | E(IMPR)=89.053     E(VDW )=19.192     E(CDIH)=29.488     E(NOE )=20.803     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1621.794        E(kin)=826.901       temperature=1031.265   |
 | Etotal =794.893    grad(E)=65.484     E(BOND)=246.370    E(ANGL)=391.020    |
 | E(IMPR)=102.529    E(VDW )=21.386     E(CDIH)=25.110     E(NOE )=8.479      |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1623.699        E(kin)=795.506       temperature=992.111    |
 | Etotal =828.193    grad(E)=65.239     E(BOND)=279.198    E(ANGL)=384.673    |
 | E(IMPR)=103.480    E(VDW )=21.412     E(CDIH)=27.769     E(NOE )=11.661     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1630.361        E(kin)=830.764       temperature=1036.082   |
 | Etotal =799.597    grad(E)=70.278     E(BOND)=280.817    E(ANGL)=379.293    |
 | E(IMPR)=70.927     E(VDW )=21.377     E(CDIH)=29.668     E(NOE )=17.515     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1614.227        E(kin)=781.859       temperature=975.091    |
 | Etotal =832.368    grad(E)=69.441     E(BOND)=300.323    E(ANGL)=367.009    |
 | E(IMPR)=88.558     E(VDW )=23.287     E(CDIH)=27.323     E(NOE )=25.869     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1622.186        E(kin)=791.632       temperature=987.279    |
 | Etotal =830.555    grad(E)=72.365     E(BOND)=302.056    E(ANGL)=368.885    |
 | E(IMPR)=81.344     E(VDW )=23.002     E(CDIH)=34.140     E(NOE )=21.127     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1621.245        E(kin)=790.084       temperature=985.349    |
 | Etotal =831.161    grad(E)=69.659     E(BOND)=270.517    E(ANGL)=414.506    |
 | E(IMPR)=83.784     E(VDW )=21.475     E(CDIH)=27.248     E(NOE )=13.630     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1603.270        E(kin)=835.866       temperature=1042.446   |
 | Etotal =767.404    grad(E)=68.745     E(BOND)=268.629    E(ANGL)=363.887    |
 | E(IMPR)=71.532     E(VDW )=19.768     E(CDIH)=19.375     E(NOE )=24.212     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1595.179        E(kin)=812.591       temperature=1013.418   |
 | Etotal =782.589    grad(E)=64.632     E(BOND)=276.263    E(ANGL)=357.479    |
 | E(IMPR)=85.712     E(VDW )=15.915     E(CDIH)=18.591     E(NOE )=28.630     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1599.034        E(kin)=787.566       temperature=982.209    |
 | Etotal =811.468    grad(E)=70.298     E(BOND)=308.675    E(ANGL)=356.890    |
 | E(IMPR)=91.485     E(VDW )=15.528     E(CDIH)=23.478     E(NOE )=15.411     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1597.677        E(kin)=778.463       temperature=970.856    |
 | Etotal =819.214    grad(E)=70.068     E(BOND)=298.525    E(ANGL)=355.241    |
 | E(IMPR)=90.288     E(VDW )=14.928     E(CDIH)=30.773     E(NOE )=29.461     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1593.270        E(kin)=847.511       temperature=1056.969   |
 | Etotal =745.759    grad(E)=66.566     E(BOND)=258.419    E(ANGL)=356.492    |
 | E(IMPR)=69.061     E(VDW )=13.283     E(CDIH)=23.579     E(NOE )=24.924     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1611.569        E(kin)=808.057       temperature=1007.764   |
 | Etotal =803.512    grad(E)=68.757     E(BOND)=283.176    E(ANGL)=374.472    |
 | E(IMPR)=89.918     E(VDW )=12.604     E(CDIH)=23.425     E(NOE )=19.917     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1585.680        E(kin)=772.731       temperature=963.708    |
 | Etotal =812.948    grad(E)=69.066     E(BOND)=287.771    E(ANGL)=381.861    |
 | E(IMPR)=76.354     E(VDW )=12.797     E(CDIH)=31.331     E(NOE )=22.834     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1592.596        E(kin)=808.706       temperature=1008.574   |
 | Etotal =783.889    grad(E)=67.696     E(BOND)=270.244    E(ANGL)=368.184    |
 | E(IMPR)=92.058     E(VDW )=13.983     E(CDIH)=31.149     E(NOE )=8.271      |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1584.136        E(kin)=781.093       temperature=974.136    |
 | Etotal =803.043    grad(E)=69.459     E(BOND)=305.242    E(ANGL)=356.418    |
 | E(IMPR)=92.037     E(VDW )=13.924     E(CDIH)=21.712     E(NOE )=13.710     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2824.989        E(kin)=794.809       temperature=991.241    |
 | Etotal =2030.181   grad(E)=150.797    E(BOND)=273.238    E(ANGL)=890.755    |
 | E(IMPR)=801.755    E(VDW )=14.366     E(CDIH)=26.922     E(NOE )=23.145     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1772.446        E(kin)=890.683       temperature=1110.810   |
 | Etotal =881.763    grad(E)=94.022     E(BOND)=250.591    E(ANGL)=388.903    |
 | E(IMPR)=181.567    E(VDW )=15.595     E(CDIH)=30.492     E(NOE )=14.615     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1728.763        E(kin)=812.240       temperature=1012.981   |
 | Etotal =916.523    grad(E)=97.989     E(BOND)=273.464    E(ANGL)=394.365    |
 | E(IMPR)=178.801    E(VDW )=15.807     E(CDIH)=33.364     E(NOE )=20.721     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1723.658        E(kin)=817.432       temperature=1019.456   |
 | Etotal =906.225    grad(E)=97.503     E(BOND)=298.681    E(ANGL)=367.842    |
 | E(IMPR)=176.602    E(VDW )=15.701     E(CDIH)=29.739     E(NOE )=17.660     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1701.975        E(kin)=839.187       temperature=1046.588   |
 | Etotal =862.788    grad(E)=95.072     E(BOND)=245.379    E(ANGL)=428.035    |
 | E(IMPR)=118.725    E(VDW )=16.001     E(CDIH)=32.708     E(NOE )=21.940     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1730.053        E(kin)=831.517       temperature=1037.022   |
 | Etotal =898.536    grad(E)=99.851     E(BOND)=269.555    E(ANGL)=389.469    |
 | E(IMPR)=164.832    E(VDW )=17.730     E(CDIH)=43.375     E(NOE )=13.573     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1725.234        E(kin)=848.154       temperature=1057.771   |
 | Etotal =877.079    grad(E)=95.180     E(BOND)=262.738    E(ANGL)=411.650    |
 | E(IMPR)=129.703    E(VDW )=17.810     E(CDIH)=40.314     E(NOE )=14.865     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1772.833        E(kin)=838.191       temperature=1045.345   |
 | Etotal =934.642    grad(E)=100.327    E(BOND)=287.036    E(ANGL)=419.533    |
 | E(IMPR)=156.904    E(VDW )=17.629     E(CDIH)=39.426     E(NOE )=14.114     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1706.504        E(kin)=779.820       temperature=972.548    |
 | Etotal =926.684    grad(E)=97.945     E(BOND)=289.540    E(ANGL)=411.543    |
 | E(IMPR)=155.033    E(VDW )=16.468     E(CDIH)=37.967     E(NOE )=16.132     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1709.366        E(kin)=836.220       temperature=1042.887   |
 | Etotal =873.146    grad(E)=95.367     E(BOND)=295.408    E(ANGL)=384.222    |
 | E(IMPR)=129.091    E(VDW )=17.541     E(CDIH)=31.068     E(NOE )=15.815     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1714.959        E(kin)=797.423       temperature=994.501    |
 | Etotal =917.536    grad(E)=98.703     E(BOND)=325.972    E(ANGL)=401.926    |
 | E(IMPR)=128.591    E(VDW )=16.597     E(CDIH)=30.868     E(NOE )=13.584     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1693.851        E(kin)=786.845       temperature=981.310    |
 | Etotal =907.005    grad(E)=94.961     E(BOND)=263.924    E(ANGL)=437.817    |
 | E(IMPR)=131.802    E(VDW )=16.041     E(CDIH)=32.597     E(NOE )=24.825     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1732.876        E(kin)=805.166       temperature=1004.158   |
 | Etotal =927.710    grad(E)=99.471     E(BOND)=321.837    E(ANGL)=426.271    |
 | E(IMPR)=122.077    E(VDW )=16.564     E(CDIH)=26.450     E(NOE )=14.510     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1718.945        E(kin)=813.113       temperature=1014.070   |
 | Etotal =905.832    grad(E)=99.141     E(BOND)=280.858    E(ANGL)=426.291    |
 | E(IMPR)=134.061    E(VDW )=15.123     E(CDIH)=24.702     E(NOE )=24.796     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1733.859        E(kin)=791.853       temperature=987.555    |
 | Etotal =942.006    grad(E)=101.864    E(BOND)=319.944    E(ANGL)=438.722    |
 | E(IMPR)=124.939    E(VDW )=15.068     E(CDIH)=27.291     E(NOE )=16.043     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1706.372        E(kin)=845.226       temperature=1054.120   |
 | Etotal =861.146    grad(E)=93.661     E(BOND)=272.378    E(ANGL)=401.241    |
 | E(IMPR)=121.210    E(VDW )=15.086     E(CDIH)=31.144     E(NOE )=20.086     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1733.821        E(kin)=830.574       temperature=1035.846   |
 | Etotal =903.248    grad(E)=93.406     E(BOND)=293.479    E(ANGL)=426.683    |
 | E(IMPR)=107.635    E(VDW )=15.330     E(CDIH)=36.645     E(NOE )=23.476     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1721.529        E(kin)=744.758       temperature=928.821    |
 | Etotal =976.771    grad(E)=101.233    E(BOND)=357.942    E(ANGL)=415.571    |
 | E(IMPR)=134.824    E(VDW )=15.612     E(CDIH)=35.228     E(NOE )=17.595     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1718.295        E(kin)=805.871       temperature=1005.038   |
 | Etotal =912.424    grad(E)=93.954     E(BOND)=271.442    E(ANGL)=437.945    |
 | E(IMPR)=129.446    E(VDW )=16.348     E(CDIH)=38.986     E(NOE )=18.258     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1729.639        E(kin)=768.251       temperature=958.120    |
 | Etotal =961.388    grad(E)=100.173    E(BOND)=345.972    E(ANGL)=407.675    |
 | E(IMPR)=128.606    E(VDW )=15.499     E(CDIH)=37.906     E(NOE )=25.729     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1719.260        E(kin)=828.273       temperature=1032.976   |
 | Etotal =890.987    grad(E)=94.285     E(BOND)=310.915    E(ANGL)=405.621    |
 | E(IMPR)=109.379    E(VDW )=15.314     E(CDIH)=36.895     E(NOE )=12.863     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1712.661        E(kin)=782.476       temperature=975.860    |
 | Etotal =930.186    grad(E)=97.145     E(BOND)=306.080    E(ANGL)=441.236    |
 | E(IMPR)=112.476    E(VDW )=16.091     E(CDIH)=38.110     E(NOE )=16.193     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1713.656        E(kin)=807.433       temperature=1006.986   |
 | Etotal =906.223    grad(E)=98.336     E(BOND)=297.723    E(ANGL)=408.118    |
 | E(IMPR)=117.750    E(VDW )=17.056     E(CDIH)=38.113     E(NOE )=27.462     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1729.225        E(kin)=808.563       temperature=1008.395   |
 | Etotal =920.661    grad(E)=101.973    E(BOND)=305.844    E(ANGL)=417.774    |
 | E(IMPR)=120.903    E(VDW )=17.069     E(CDIH)=35.250     E(NOE )=23.822     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1697.268        E(kin)=787.977       temperature=982.722    |
 | Etotal =909.291    grad(E)=97.983     E(BOND)=303.516    E(ANGL)=417.100    |
 | E(IMPR)=124.579    E(VDW )=17.933     E(CDIH)=28.109     E(NOE )=18.054     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1718.273        E(kin)=776.112       temperature=967.924    |
 | Etotal =942.160    grad(E)=100.556    E(BOND)=322.202    E(ANGL)=422.633    |
 | E(IMPR)=114.936    E(VDW )=16.789     E(CDIH)=32.423     E(NOE )=33.176     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1730.500        E(kin)=738.201       temperature=920.644    |
 | Etotal =992.299    grad(E)=105.198    E(BOND)=309.752    E(ANGL)=459.590    |
 | E(IMPR)=141.846    E(VDW )=17.785     E(CDIH)=29.771     E(NOE )=33.555     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1696.285        E(kin)=784.184       temperature=977.991    |
 | Etotal =912.100    grad(E)=102.205    E(BOND)=279.166    E(ANGL)=432.228    |
 | E(IMPR)=130.255    E(VDW )=16.831     E(CDIH)=26.949     E(NOE )=26.670     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1690.822        E(kin)=840.120       temperature=1047.752   |
 | Etotal =850.701    grad(E)=100.763    E(BOND)=254.525    E(ANGL)=407.645    |
 | E(IMPR)=129.499    E(VDW )=19.240     E(CDIH)=21.989     E(NOE )=17.804     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1739.657        E(kin)=798.582       temperature=995.947    |
 | Etotal =941.075    grad(E)=101.036    E(BOND)=281.934    E(ANGL)=423.921    |
 | E(IMPR)=151.767    E(VDW )=19.665     E(CDIH)=30.443     E(NOE )=33.344     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1750.009        E(kin)=796.027       temperature=992.761    |
 | Etotal =953.982    grad(E)=102.794    E(BOND)=304.439    E(ANGL)=473.469    |
 | E(IMPR)=100.605    E(VDW )=19.593     E(CDIH)=30.143     E(NOE )=25.734     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1745.588        E(kin)=805.449       temperature=1004.512   |
 | Etotal =940.139    grad(E)=99.769     E(BOND)=304.942    E(ANGL)=444.949    |
 | E(IMPR)=124.077    E(VDW )=19.647     E(CDIH)=24.819     E(NOE )=21.704     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1713.757        E(kin)=803.531       temperature=1002.120   |
 | Etotal =910.226    grad(E)=99.262     E(BOND)=325.709    E(ANGL)=432.036    |
 | E(IMPR)=89.623     E(VDW )=18.559     E(CDIH)=27.557     E(NOE )=16.742     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1702.755        E(kin)=822.829       temperature=1026.187   |
 | Etotal =879.926    grad(E)=97.924     E(BOND)=275.239    E(ANGL)=422.478    |
 | E(IMPR)=114.194    E(VDW )=18.907     E(CDIH)=24.983     E(NOE )=24.124     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1728.015        E(kin)=793.688       temperature=989.843    |
 | Etotal =934.327    grad(E)=98.933     E(BOND)=285.266    E(ANGL)=455.636    |
 | E(IMPR)=118.718    E(VDW )=18.081     E(CDIH)=30.656     E(NOE )=25.970     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1730.366        E(kin)=743.167       temperature=926.836    |
 | Etotal =987.200    grad(E)=102.015    E(BOND)=313.055    E(ANGL)=454.381    |
 | E(IMPR)=143.020    E(VDW )=17.149     E(CDIH)=32.345     E(NOE )=27.250     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1716.566        E(kin)=805.181       temperature=1004.178   |
 | Etotal =911.385    grad(E)=98.950     E(BOND)=275.107    E(ANGL)=418.915    |
 | E(IMPR)=150.930    E(VDW )=16.967     E(CDIH)=29.832     E(NOE )=19.633     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1700.290        E(kin)=841.055       temperature=1048.918   |
 | Etotal =859.234    grad(E)=98.036     E(BOND)=296.781    E(ANGL)=387.254    |
 | E(IMPR)=106.724    E(VDW )=16.062     E(CDIH)=35.043     E(NOE )=17.370     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1718.282        E(kin)=804.585       temperature=1003.434   |
 | Etotal =913.697    grad(E)=98.973     E(BOND)=300.427    E(ANGL)=427.021    |
 | E(IMPR)=105.136    E(VDW )=15.427     E(CDIH)=28.758     E(NOE )=36.927     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1732.875        E(kin)=809.015       temperature=1008.958   |
 | Etotal =923.860    grad(E)=102.375    E(BOND)=325.123    E(ANGL)=418.841    |
 | E(IMPR)=118.721    E(VDW )=13.479     E(CDIH)=21.114     E(NOE )=26.582     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1702.420        E(kin)=801.175       temperature=999.181    |
 | Etotal =901.245    grad(E)=99.012     E(BOND)=312.109    E(ANGL)=421.759    |
 | E(IMPR)=110.404    E(VDW )=13.088     E(CDIH)=29.823     E(NOE )=14.060     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1724.260        E(kin)=769.553       temperature=959.743    |
 | Etotal =954.707    grad(E)=100.091    E(BOND)=351.553    E(ANGL)=428.021    |
 | E(IMPR)=108.211    E(VDW )=13.952     E(CDIH)=38.028     E(NOE )=14.941     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1708.203        E(kin)=799.648       temperature=997.277    |
 | Etotal =908.555    grad(E)=98.947     E(BOND)=301.833    E(ANGL)=429.404    |
 | E(IMPR)=104.466    E(VDW )=14.650     E(CDIH)=26.106     E(NOE )=32.095     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1719.476        E(kin)=757.469       temperature=944.674    |
 | Etotal =962.007    grad(E)=98.940     E(BOND)=288.132    E(ANGL)=480.911    |
 | E(IMPR)=125.457    E(VDW )=14.973     E(CDIH)=28.824     E(NOE )=23.710     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1715.090        E(kin)=811.537       temperature=1012.104   |
 | Etotal =903.553    grad(E)=96.409     E(BOND)=291.903    E(ANGL)=431.313    |
 | E(IMPR)=104.983    E(VDW )=16.824     E(CDIH)=39.360     E(NOE )=19.171     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1731.427        E(kin)=813.243       temperature=1014.231   |
 | Etotal =918.184    grad(E)=102.166    E(BOND)=292.027    E(ANGL)=441.176    |
 | E(IMPR)=118.648    E(VDW )=17.081     E(CDIH)=30.240     E(NOE )=19.012     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1713.333        E(kin)=822.877       temperature=1026.246   |
 | Etotal =890.456    grad(E)=99.104     E(BOND)=324.399    E(ANGL)=406.022    |
 | E(IMPR)=99.588     E(VDW )=15.311     E(CDIH)=23.548     E(NOE )=21.588     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1717.426        E(kin)=795.422       temperature=992.006    |
 | Etotal =922.004    grad(E)=99.516     E(BOND)=298.831    E(ANGL)=438.011    |
 | E(IMPR)=118.961    E(VDW )=14.600     E(CDIH)=27.594     E(NOE )=24.007     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1721.630        E(kin)=793.238       temperature=989.282    |
 | Etotal =928.393    grad(E)=101.560    E(BOND)=311.986    E(ANGL)=429.530    |
 | E(IMPR)=126.156    E(VDW )=14.253     E(CDIH)=23.581     E(NOE )=22.887     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1701.993        E(kin)=804.223       temperature=1002.983   |
 | Etotal =897.770    grad(E)=100.473    E(BOND)=280.637    E(ANGL)=428.166    |
 | E(IMPR)=118.105    E(VDW )=15.269     E(CDIH)=21.737     E(NOE )=33.855     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1705.823        E(kin)=820.452       temperature=1023.222   |
 | Etotal =885.371    grad(E)=98.651     E(BOND)=289.017    E(ANGL)=402.376    |
 | E(IMPR)=130.581    E(VDW )=15.025     E(CDIH)=29.916     E(NOE )=18.456     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1720.064        E(kin)=816.558       temperature=1018.366   |
 | Etotal =903.507    grad(E)=98.974     E(BOND)=285.002    E(ANGL)=428.695    |
 | E(IMPR)=127.726    E(VDW )=15.632     E(CDIH)=30.207     E(NOE )=16.245     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1688.768        E(kin)=810.859       temperature=1011.259   |
 | Etotal =877.909    grad(E)=97.215     E(BOND)=303.646    E(ANGL)=392.085    |
 | E(IMPR)=117.196    E(VDW )=14.558     E(CDIH)=30.517     E(NOE )=19.908     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1707.795        E(kin)=800.843       temperature=998.767    |
 | Etotal =906.952    grad(E)=100.299    E(BOND)=316.333    E(ANGL)=420.489    |
 | E(IMPR)=111.383    E(VDW )=14.508     E(CDIH)=21.851     E(NOE )=22.387     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1695.658        E(kin)=821.942       temperature=1025.080   |
 | Etotal =873.716    grad(E)=98.257     E(BOND)=286.810    E(ANGL)=411.741    |
 | E(IMPR)=121.834    E(VDW )=15.798     E(CDIH)=24.202     E(NOE )=13.331     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1706.566        E(kin)=837.445       temperature=1044.415   |
 | Etotal =869.122    grad(E)=95.852     E(BOND)=270.997    E(ANGL)=422.396    |
 | E(IMPR)=112.269    E(VDW )=16.581     E(CDIH)=30.696     E(NOE )=16.182     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1718.600        E(kin)=810.714       temperature=1011.078   |
 | Etotal =907.886    grad(E)=94.582     E(BOND)=316.316    E(ANGL)=399.119    |
 | E(IMPR)=114.974    E(VDW )=16.827     E(CDIH)=34.218     E(NOE )=26.432     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1720.494        E(kin)=812.520       temperature=1013.330   |
 | Etotal =907.974    grad(E)=100.208    E(BOND)=341.592    E(ANGL)=377.787    |
 | E(IMPR)=123.193    E(VDW )=18.311     E(CDIH)=32.632     E(NOE )=14.459     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1720.691        E(kin)=788.091       temperature=982.863    |
 | Etotal =932.600    grad(E)=100.733    E(BOND)=295.697    E(ANGL)=456.415    |
 | E(IMPR)=119.682    E(VDW )=20.071     E(CDIH)=30.506     E(NOE )=10.228     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1728.456        E(kin)=746.394       temperature=930.862    |
 | Etotal =982.062    grad(E)=100.463    E(BOND)=329.849    E(ANGL)=477.128    |
 | E(IMPR)=109.947    E(VDW )=19.361     E(CDIH)=28.805     E(NOE )=16.971     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1731.625        E(kin)=790.931       temperature=986.405    |
 | Etotal =940.695    grad(E)=102.782    E(BOND)=306.741    E(ANGL)=456.253    |
 | E(IMPR)=112.493    E(VDW )=18.592     E(CDIH)=30.241     E(NOE )=16.375     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1726.027        E(kin)=844.798       temperature=1053.585   |
 | Etotal =881.230    grad(E)=96.368     E(BOND)=271.065    E(ANGL)=442.692    |
 | E(IMPR)=104.467    E(VDW )=18.443     E(CDIH)=29.561     E(NOE )=15.001     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1713.255        E(kin)=799.225       temperature=996.749    |
 | Etotal =914.030    grad(E)=101.731    E(BOND)=307.253    E(ANGL)=429.771    |
 | E(IMPR)=109.844    E(VDW )=19.186     E(CDIH)=32.211     E(NOE )=15.766     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1715.219        E(kin)=800.411       temperature=998.228    |
 | Etotal =914.808    grad(E)=99.578     E(BOND)=321.274    E(ANGL)=414.594    |
 | E(IMPR)=110.445    E(VDW )=17.866     E(CDIH)=34.896     E(NOE )=15.732     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1732.775        E(kin)=791.719       temperature=987.388    |
 | Etotal =941.057    grad(E)=103.799    E(BOND)=303.367    E(ANGL)=449.440    |
 | E(IMPR)=123.261    E(VDW )=18.194     E(CDIH)=31.394     E(NOE )=15.400     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1704.598        E(kin)=801.274       temperature=999.305    |
 | Etotal =903.323    grad(E)=99.719     E(BOND)=286.406    E(ANGL)=431.119    |
 | E(IMPR)=120.351    E(VDW )=17.358     E(CDIH)=29.684     E(NOE )=18.406     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1712.714        E(kin)=833.029       temperature=1038.907   |
 | Etotal =879.685    grad(E)=97.325     E(BOND)=301.092    E(ANGL)=381.730    |
 | E(IMPR)=121.101    E(VDW )=18.939     E(CDIH)=36.068     E(NOE )=20.755     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1701.477        E(kin)=807.422       temperature=1006.973   |
 | Etotal =894.055    grad(E)=99.601     E(BOND)=275.446    E(ANGL)=463.117    |
 | E(IMPR)=95.790     E(VDW )=20.080     E(CDIH)=23.505     E(NOE )=16.116     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1741.398        E(kin)=792.075       temperature=987.832    |
 | Etotal =949.323    grad(E)=105.676    E(BOND)=321.807    E(ANGL)=424.972    |
 | E(IMPR)=127.474    E(VDW )=19.809     E(CDIH)=23.192     E(NOE )=32.070     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1740.340        E(kin)=834.176       temperature=1040.338   |
 | Etotal =906.164    grad(E)=103.646    E(BOND)=291.188    E(ANGL)=431.208    |
 | E(IMPR)=121.478    E(VDW )=21.057     E(CDIH)=25.970     E(NOE )=15.264     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1724.966        E(kin)=815.767       temperature=1017.379   |
 | Etotal =909.199    grad(E)=101.226    E(BOND)=331.305    E(ANGL)=373.301    |
 | E(IMPR)=136.883    E(VDW )=21.776     E(CDIH)=21.976     E(NOE )=23.958     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1732.606        E(kin)=793.739       temperature=989.908    |
 | Etotal =938.867    grad(E)=103.348    E(BOND)=316.319    E(ANGL)=440.890    |
 | E(IMPR)=108.951    E(VDW )=22.998     E(CDIH)=24.445     E(NOE )=25.264     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1742.880        E(kin)=806.120       temperature=1005.348   |
 | Etotal =936.760    grad(E)=104.635    E(BOND)=330.649    E(ANGL)=424.538    |
 | E(IMPR)=124.278    E(VDW )=22.276     E(CDIH)=25.879     E(NOE )=9.141      |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1709.396        E(kin)=813.595       temperature=1014.670   |
 | Etotal =895.801    grad(E)=96.506     E(BOND)=322.881    E(ANGL)=397.652    |
 | E(IMPR)=98.478     E(VDW )=24.555     E(CDIH)=25.768     E(NOE )=26.467     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1738.446        E(kin)=799.329       temperature=996.879    |
 | Etotal =939.117    grad(E)=98.253     E(BOND)=318.991    E(ANGL)=459.067    |
 | E(IMPR)=92.755     E(VDW )=24.464     E(CDIH)=27.634     E(NOE )=16.205     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1733.892        E(kin)=751.274       temperature=936.947    |
 | Etotal =982.618    grad(E)=105.576    E(BOND)=380.194    E(ANGL)=406.794    |
 | E(IMPR)=124.623    E(VDW )=23.877     E(CDIH)=26.125     E(NOE )=21.005     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1727.006        E(kin)=837.912       temperature=1044.997   |
 | Etotal =889.094    grad(E)=97.748     E(BOND)=314.777    E(ANGL)=400.636    |
 | E(IMPR)=96.881     E(VDW )=22.521     E(CDIH)=28.325     E(NOE )=25.954     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1705.722        E(kin)=784.780       temperature=978.734    |
 | Etotal =920.942    grad(E)=100.583    E(BOND)=345.375    E(ANGL)=416.913    |
 | E(IMPR)=100.504    E(VDW )=22.586     E(CDIH)=20.875     E(NOE )=14.688     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1723.037        E(kin)=763.567       temperature=952.279    |
 | Etotal =959.470    grad(E)=101.719    E(BOND)=287.817    E(ANGL)=487.386    |
 | E(IMPR)=122.123    E(VDW )=20.845     E(CDIH)=25.284     E(NOE )=16.015     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1722.037        E(kin)=814.684       temperature=1016.029   |
 | Etotal =907.353    grad(E)=102.995    E(BOND)=294.919    E(ANGL)=397.197    |
 | E(IMPR)=147.309    E(VDW )=20.182     E(CDIH)=30.333     E(NOE )=17.413     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1724.333        E(kin)=809.624       temperature=1009.718   |
 | Etotal =914.709    grad(E)=104.340    E(BOND)=302.344    E(ANGL)=428.464    |
 | E(IMPR)=118.857    E(VDW )=19.847     E(CDIH)=24.029     E(NOE )=21.168     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1730.774        E(kin)=805.867       temperature=1005.033   |
 | Etotal =924.907    grad(E)=105.482    E(BOND)=311.283    E(ANGL)=429.795    |
 | E(IMPR)=118.411    E(VDW )=19.712     E(CDIH)=28.956     E(NOE )=16.749     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1724.099        E(kin)=749.940       temperature=935.283    |
 | Etotal =974.159    grad(E)=101.753    E(BOND)=355.986    E(ANGL)=417.698    |
 | E(IMPR)=124.722    E(VDW )=19.097     E(CDIH)=31.983     E(NOE )=24.673     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1725.624        E(kin)=791.768       temperature=987.449    |
 | Etotal =933.856    grad(E)=99.571     E(BOND)=339.083    E(ANGL)=405.885    |
 | E(IMPR)=122.150    E(VDW )=18.917     E(CDIH)=31.843     E(NOE )=15.978     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1716.350        E(kin)=766.395       temperature=955.805    |
 | Etotal =949.956    grad(E)=100.955    E(BOND)=309.990    E(ANGL)=434.944    |
 | E(IMPR)=135.946    E(VDW )=17.180     E(CDIH)=30.600     E(NOE )=21.296     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1721.329        E(kin)=819.830       temperature=1022.446   |
 | Etotal =901.499    grad(E)=100.490    E(BOND)=329.849    E(ANGL)=402.132    |
 | E(IMPR)=101.537    E(VDW )=17.571     E(CDIH)=25.987     E(NOE )=24.422     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1707.783        E(kin)=809.578       temperature=1009.661   |
 | Etotal =898.205    grad(E)=100.141    E(BOND)=344.522    E(ANGL)=389.579    |
 | E(IMPR)=101.862    E(VDW )=16.837     E(CDIH)=26.216     E(NOE )=19.189     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1707.675        E(kin)=801.027       temperature=998.996    |
 | Etotal =906.649    grad(E)=102.000    E(BOND)=334.846    E(ANGL)=413.426    |
 | E(IMPR)=98.567     E(VDW )=18.389     E(CDIH)=30.713     E(NOE )=10.709     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1720.838        E(kin)=811.340       temperature=1011.859   |
 | Etotal =909.498    grad(E)=99.274     E(BOND)=314.730    E(ANGL)=425.952    |
 | E(IMPR)=105.741    E(VDW )=18.142     E(CDIH)=28.839     E(NOE )=16.094     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1705.335        E(kin)=798.441       temperature=995.771    |
 | Etotal =906.895    grad(E)=96.853     E(BOND)=308.186    E(ANGL)=419.149    |
 | E(IMPR)=107.555    E(VDW )=18.049     E(CDIH)=33.022     E(NOE )=20.934     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1717.505        E(kin)=813.006       temperature=1013.936   |
 | Etotal =904.499    grad(E)=98.385     E(BOND)=326.025    E(ANGL)=422.689    |
 | E(IMPR)=93.826     E(VDW )=17.775     E(CDIH)=29.338     E(NOE )=14.845     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1709.000        E(kin)=819.293       temperature=1021.777   |
 | Etotal =889.707    grad(E)=99.988     E(BOND)=316.811    E(ANGL)=396.462    |
 | E(IMPR)=112.419    E(VDW )=17.972     E(CDIH)=34.993     E(NOE )=11.050     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1723.566        E(kin)=816.506       temperature=1018.302   |
 | Etotal =907.060    grad(E)=101.607    E(BOND)=275.019    E(ANGL)=428.210    |
 | E(IMPR)=133.919    E(VDW )=18.086     E(CDIH)=38.760     E(NOE )=13.067     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1736.227        E(kin)=793.050       temperature=989.048    |
 | Etotal =943.177    grad(E)=105.241    E(BOND)=291.831    E(ANGL)=457.336    |
 | E(IMPR)=124.480    E(VDW )=17.872     E(CDIH)=33.479     E(NOE )=18.178     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1716.901        E(kin)=777.854       temperature=970.096    |
 | Etotal =939.048    grad(E)=101.038    E(BOND)=331.469    E(ANGL)=418.050    |
 | E(IMPR)=128.045    E(VDW )=17.647     E(CDIH)=27.807     E(NOE )=16.030     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1705.836        E(kin)=757.653       temperature=944.903    |
 | Etotal =948.183    grad(E)=100.814    E(BOND)=332.684    E(ANGL)=429.653    |
 | E(IMPR)=126.223    E(VDW )=15.806     E(CDIH)=25.445     E(NOE )=18.372     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1691.235        E(kin)=809.845       temperature=1009.994   |
 | Etotal =881.390    grad(E)=98.722     E(BOND)=329.045    E(ANGL)=394.339    |
 | E(IMPR)=109.269    E(VDW )=16.313     E(CDIH)=17.917     E(NOE )=14.507     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1685.628        E(kin)=807.459       temperature=1007.019   |
 | Etotal =878.169    grad(E)=99.259     E(BOND)=318.280    E(ANGL)=387.369    |
 | E(IMPR)=118.070    E(VDW )=17.322     E(CDIH)=23.557     E(NOE )=13.572     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1701.405        E(kin)=785.013       temperature=979.025    |
 | Etotal =916.391    grad(E)=99.576     E(BOND)=289.228    E(ANGL)=420.592    |
 | E(IMPR)=139.654    E(VDW )=18.275     E(CDIH)=25.245     E(NOE )=23.396     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1700.327        E(kin)=757.776       temperature=945.056    |
 | Etotal =942.551    grad(E)=102.309    E(BOND)=314.273    E(ANGL)=432.243    |
 | E(IMPR)=138.255    E(VDW )=17.408     E(CDIH)=21.627     E(NOE )=18.744     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1721.005        E(kin)=831.521       temperature=1037.027   |
 | Etotal =889.484    grad(E)=102.082    E(BOND)=296.115    E(ANGL)=398.644    |
 | E(IMPR)=128.476    E(VDW )=17.167     E(CDIH)=28.123     E(NOE )=20.959     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1720.953        E(kin)=829.919       temperature=1035.029   |
 | Etotal =891.034    grad(E)=99.801     E(BOND)=286.963    E(ANGL)=417.311    |
 | E(IMPR)=122.956    E(VDW )=17.347     E(CDIH)=27.145     E(NOE )=19.313     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1725.975        E(kin)=791.223       temperature=986.769    |
 | Etotal =934.753    grad(E)=102.131    E(BOND)=284.132    E(ANGL)=466.949    |
 | E(IMPR)=115.177    E(VDW )=18.044     E(CDIH)=29.871     E(NOE )=20.579     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1717.657        E(kin)=822.469       temperature=1025.738   |
 | Etotal =895.188    grad(E)=99.200     E(BOND)=294.491    E(ANGL)=382.062    |
 | E(IMPR)=150.369    E(VDW )=17.312     E(CDIH)=26.658     E(NOE )=24.295     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1711.340        E(kin)=830.776       temperature=1036.098   |
 | Etotal =880.564    grad(E)=100.412    E(BOND)=268.406    E(ANGL)=392.995    |
 | E(IMPR)=157.931    E(VDW )=18.327     E(CDIH)=23.467     E(NOE )=19.438     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1713.201        E(kin)=792.190       temperature=987.975    |
 | Etotal =921.011    grad(E)=103.192    E(BOND)=280.673    E(ANGL)=449.107    |
 | E(IMPR)=116.734    E(VDW )=19.231     E(CDIH)=26.315     E(NOE )=28.952     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1691.225        E(kin)=776.660       temperature=968.608    |
 | Etotal =914.565    grad(E)=98.415     E(BOND)=284.463    E(ANGL)=459.302    |
 | E(IMPR)=102.870    E(VDW )=20.779     E(CDIH)=26.935     E(NOE )=20.215     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1718.258        E(kin)=750.347       temperature=935.791    |
 | Etotal =967.911    grad(E)=108.117    E(BOND)=317.595    E(ANGL)=459.222    |
 | E(IMPR)=129.056    E(VDW )=19.460     E(CDIH)=25.362     E(NOE )=17.215     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1722.470        E(kin)=819.819       temperature=1022.432   |
 | Etotal =902.651    grad(E)=101.027    E(BOND)=287.873    E(ANGL)=401.014    |
 | E(IMPR)=144.357    E(VDW )=18.360     E(CDIH)=29.393     E(NOE )=21.654     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1711.564        E(kin)=800.273       temperature=998.056    |
 | Etotal =911.291    grad(E)=103.038    E(BOND)=304.416    E(ANGL)=421.788    |
 | E(IMPR)=118.876    E(VDW )=16.604     E(CDIH)=27.782     E(NOE )=21.824     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1697.154        E(kin)=802.841       temperature=1001.259   |
 | Etotal =894.313    grad(E)=97.332     E(BOND)=322.799    E(ANGL)=400.897    |
 | E(IMPR)=110.537    E(VDW )=15.392     E(CDIH)=26.620     E(NOE )=18.067     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1705.231        E(kin)=769.118       temperature=959.202    |
 | Etotal =936.113    grad(E)=102.603    E(BOND)=346.633    E(ANGL)=399.090    |
 | E(IMPR)=130.487    E(VDW )=15.170     E(CDIH)=28.848     E(NOE )=15.884     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1723.151        E(kin)=754.218       temperature=940.619    |
 | Etotal =968.933    grad(E)=108.008    E(BOND)=365.486    E(ANGL)=433.401    |
 | E(IMPR)=114.791    E(VDW )=15.957     E(CDIH)=25.577     E(NOE )=13.721     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1682.860        E(kin)=806.511       temperature=1005.835   |
 | Etotal =876.350    grad(E)=98.092     E(BOND)=267.202    E(ANGL)=440.507    |
 | E(IMPR)=116.015    E(VDW )=15.469     E(CDIH)=27.988     E(NOE )=9.169      |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1705.295        E(kin)=813.215       temperature=1014.197   |
 | Etotal =892.080    grad(E)=99.950     E(BOND)=313.392    E(ANGL)=384.196    |
 | E(IMPR)=132.023    E(VDW )=16.512     E(CDIH)=30.656     E(NOE )=15.300     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1715.376        E(kin)=785.570       temperature=979.719    |
 | Etotal =929.806    grad(E)=102.950    E(BOND)=359.099    E(ANGL)=381.508    |
 | E(IMPR)=125.047    E(VDW )=18.304     E(CDIH)=28.815     E(NOE )=17.033     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1725.721        E(kin)=794.731       temperature=991.144    |
 | Etotal =930.991    grad(E)=101.818    E(BOND)=311.364    E(ANGL)=438.314    |
 | E(IMPR)=116.348    E(VDW )=18.793     E(CDIH)=28.388     E(NOE )=17.784     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1697.472        E(kin)=808.405       temperature=1008.198   |
 | Etotal =889.068    grad(E)=98.554     E(BOND)=312.798    E(ANGL)=410.420    |
 | E(IMPR)=95.777     E(VDW )=18.065     E(CDIH)=24.188     E(NOE )=27.820     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1695.069        E(kin)=821.955       temperature=1025.096   |
 | Etotal =873.114    grad(E)=102.103    E(BOND)=302.764    E(ANGL)=407.517    |
 | E(IMPR)=109.166    E(VDW )=17.967     E(CDIH)=17.165     E(NOE )=18.535     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1714.690        E(kin)=775.600       temperature=967.285    |
 | Etotal =939.090    grad(E)=105.432    E(BOND)=323.623    E(ANGL)=450.966    |
 | E(IMPR)=98.387     E(VDW )=19.099     E(CDIH)=26.795     E(NOE )=20.220     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1705.467        E(kin)=802.459       temperature=1000.782   |
 | Etotal =903.008    grad(E)=100.178    E(BOND)=300.292    E(ANGL)=426.120    |
 | E(IMPR)=111.364    E(VDW )=17.199     E(CDIH)=24.235     E(NOE )=23.798     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1693.797        E(kin)=798.486       temperature=995.827    |
 | Etotal =895.311    grad(E)=95.698     E(BOND)=326.941    E(ANGL)=420.245    |
 | E(IMPR)=92.449     E(VDW )=15.966     E(CDIH)=24.070     E(NOE )=15.640     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1711.254        E(kin)=826.420       temperature=1030.666   |
 | Etotal =884.834    grad(E)=101.154    E(BOND)=327.402    E(ANGL)=375.945    |
 | E(IMPR)=124.770    E(VDW )=14.876     E(CDIH)=27.867     E(NOE )=13.974     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1720.385        E(kin)=798.306       temperature=995.604    |
 | Etotal =922.078    grad(E)=103.814    E(BOND)=288.056    E(ANGL)=405.560    |
 | E(IMPR)=164.210    E(VDW )=14.784     E(CDIH)=33.487     E(NOE )=15.982     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1707.121        E(kin)=814.738       temperature=1016.096   |
 | Etotal =892.383    grad(E)=97.762     E(BOND)=331.123    E(ANGL)=406.476    |
 | E(IMPR)=92.505     E(VDW )=14.714     E(CDIH)=28.963     E(NOE )=18.602     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1697.756        E(kin)=837.666       temperature=1044.690   |
 | Etotal =860.090    grad(E)=97.449     E(BOND)=266.330    E(ANGL)=421.283    |
 | E(IMPR)=105.941    E(VDW )=14.364     E(CDIH)=28.571     E(NOE )=23.603     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1708.122        E(kin)=756.856       temperature=943.909    |
 | Etotal =951.266    grad(E)=102.118    E(BOND)=312.361    E(ANGL)=450.253    |
 | E(IMPR)=126.499    E(VDW )=12.294     E(CDIH)=24.349     E(NOE )=25.510     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1696.501        E(kin)=798.065       temperature=995.302    |
 | Etotal =898.436    grad(E)=99.556     E(BOND)=310.654    E(ANGL)=375.358    |
 | E(IMPR)=143.317    E(VDW )=13.473     E(CDIH)=28.753     E(NOE )=26.881     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1719.844        E(kin)=810.659       temperature=1011.010   |
 | Etotal =909.185    grad(E)=98.265     E(BOND)=317.835    E(ANGL)=425.409    |
 | E(IMPR)=99.008     E(VDW )=14.237     E(CDIH)=32.692     E(NOE )=20.004     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1702.563        E(kin)=827.046       temperature=1031.446   |
 | Etotal =875.517    grad(E)=98.512     E(BOND)=319.526    E(ANGL)=378.467    |
 | E(IMPR)=105.750    E(VDW )=13.616     E(CDIH)=32.100     E(NOE )=26.058     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1729.400        E(kin)=776.323       temperature=968.187    |
 | Etotal =953.076    grad(E)=104.104    E(BOND)=349.465    E(ANGL)=407.353    |
 | E(IMPR)=126.285    E(VDW )=14.864     E(CDIH)=38.616     E(NOE )=16.495     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1739.136        E(kin)=761.498       temperature=949.698    |
 | Etotal =977.638    grad(E)=104.806    E(BOND)=309.580    E(ANGL)=489.612    |
 | E(IMPR)=113.616    E(VDW )=15.057     E(CDIH)=36.405     E(NOE )=13.368     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1705.661        E(kin)=794.505       temperature=990.862    |
 | Etotal =911.156    grad(E)=98.548     E(BOND)=356.893    E(ANGL)=390.593    |
 | E(IMPR)=102.787    E(VDW )=13.946     E(CDIH)=31.359     E(NOE )=15.579     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1735.568        E(kin)=797.850       temperature=995.035    |
 | Etotal =937.718    grad(E)=106.260    E(BOND)=317.017    E(ANGL)=427.898    |
 | E(IMPR)=132.116    E(VDW )=12.631     E(CDIH)=31.623     E(NOE )=16.432     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2871.391        E(kin)=816.251       temperature=1017.983   |
 | Etotal =2055.140   grad(E)=128.153    E(BOND)=296.014    E(ANGL)=410.010    |
 | E(IMPR)=132.403    E(VDW )=7.287      E(CDIH)=1190.663   E(NOE )=18.764     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1548.837        E(kin)=747.944       temperature=932.794    |
 | Etotal =800.893    grad(E)=82.746     E(BOND)=211.026    E(ANGL)=358.563    |
 | E(IMPR)=83.933     E(VDW )=16.807     E(CDIH)=47.215     E(NOE )=83.349     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.981889     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1554.714        E(kin)=747.944       temperature=932.794    |
 | Etotal =806.770    grad(E)=82.748     E(BOND)=211.026    E(ANGL)=358.563    |
 | E(IMPR)=83.933     E(VDW )=22.683     E(CDIH)=47.215     E(NOE )=83.349     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1438.617        E(kin)=742.651       temperature=926.193    |
 | Etotal =695.966    grad(E)=76.263     E(BOND)=194.081    E(ANGL)=317.883    |
 | E(IMPR)=87.947     E(VDW )=12.081     E(CDIH)=46.265     E(NOE )=37.709     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02910     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1442.617        E(kin)=742.651       temperature=926.193    |
 | Etotal =699.967    grad(E)=76.265     E(BOND)=194.081    E(ANGL)=317.883    |
 | E(IMPR)=87.947     E(VDW )=16.081     E(CDIH)=46.265     E(NOE )=37.709     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1429.861        E(kin)=636.751       temperature=794.121    |
 | Etotal =793.110    grad(E)=79.540     E(BOND)=232.357    E(ANGL)=357.875    |
 | E(IMPR)=84.227     E(VDW )=28.493     E(CDIH)=38.827     E(NOE )=51.330     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.934260     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1439.752        E(kin)=636.751       temperature=794.121    |
 | Etotal =803.001    grad(E)=79.545     E(BOND)=232.357    E(ANGL)=357.875    |
 | E(IMPR)=84.227     E(VDW )=38.385     E(CDIH)=38.827     E(NOE )=51.330     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1386.471        E(kin)=605.971       temperature=755.733    |
 | Etotal =780.501    grad(E)=83.278     E(BOND)=242.568    E(ANGL)=349.686    |
 | E(IMPR)=71.546     E(VDW )=24.830     E(CDIH)=25.316     E(NOE )=66.556     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.944666     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1394.821        E(kin)=605.971       temperature=755.733    |
 | Etotal =788.850    grad(E)=83.279     E(BOND)=242.568    E(ANGL)=349.686    |
 | E(IMPR)=71.546     E(VDW )=33.179     E(CDIH)=25.316     E(NOE )=66.556     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1317.277        E(kin)=634.832       temperature=791.728    |
 | Etotal =682.445    grad(E)=75.201     E(BOND)=184.738    E(ANGL)=290.045    |
 | E(IMPR)=70.318     E(VDW )=18.260     E(CDIH)=6.520      E(NOE )=112.564    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05564     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1322.804        E(kin)=634.832       temperature=791.728    |
 | Etotal =687.972    grad(E)=75.206     E(BOND)=184.738    E(ANGL)=290.045    |
 | E(IMPR)=70.318     E(VDW )=23.787     E(CDIH)=6.520      E(NOE )=112.564    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1208.570        E(kin)=534.005       temperature=665.981    |
 | Etotal =674.566    grad(E)=78.105     E(BOND)=166.869    E(ANGL)=324.851    |
 | E(IMPR)=66.667     E(VDW )=23.154     E(CDIH)=45.757     E(NOE )=47.268     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.951402     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1215.326        E(kin)=534.005       temperature=665.981    |
 | Etotal =681.321    grad(E)=78.106     E(BOND)=166.869    E(ANGL)=324.851    |
 | E(IMPR)=66.667     E(VDW )=29.910     E(CDIH)=45.757     E(NOE )=47.268     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1174.006        E(kin)=517.084       temperature=644.878    |
 | Etotal =656.923    grad(E)=74.392     E(BOND)=176.764    E(ANGL)=287.972    |
 | E(IMPR)=64.415     E(VDW )=48.458     E(CDIH)=39.682     E(NOE )=39.633     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992120     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1190.156        E(kin)=517.084       temperature=644.878    |
 | Etotal =673.072    grad(E)=74.385     E(BOND)=176.764    E(ANGL)=287.972    |
 | E(IMPR)=64.415     E(VDW )=64.607     E(CDIH)=39.682     E(NOE )=39.633     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1071.183        E(kin)=463.328       temperature=577.837    |
 | Etotal =607.856    grad(E)=76.178     E(BOND)=168.419    E(ANGL)=266.572    |
 | E(IMPR)=62.375     E(VDW )=39.619     E(CDIH)=41.306     E(NOE )=29.563     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.963061     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1082.727        E(kin)=463.328       temperature=577.837    |
 | Etotal =619.399    grad(E)=76.202     E(BOND)=168.419    E(ANGL)=266.572    |
 | E(IMPR)=62.375     E(VDW )=51.163     E(CDIH)=41.306     E(NOE )=29.563     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=995.138         E(kin)=432.655       temperature=539.584    |
 | Etotal =562.483    grad(E)=74.098     E(BOND)=133.480    E(ANGL)=256.810    |
 | E(IMPR)=68.103     E(VDW )=17.481     E(CDIH)=17.213     E(NOE )=69.394     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.981061     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=998.436         E(kin)=432.655       temperature=539.584    |
 | Etotal =565.781    grad(E)=74.098     E(BOND)=133.480    E(ANGL)=256.810    |
 | E(IMPR)=68.103     E(VDW )=20.780     E(CDIH)=17.213     E(NOE )=69.394     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=921.956         E(kin)=408.613       temperature=509.600    |
 | Etotal =513.343    grad(E)=67.736     E(BOND)=130.133    E(ANGL)=238.348    |
 | E(IMPR)=45.280     E(VDW )=34.303     E(CDIH)=23.939     E(NOE )=41.341     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01920     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=929.785         E(kin)=408.613       temperature=509.600    |
 | Etotal =521.172    grad(E)=67.748     E(BOND)=130.133    E(ANGL)=238.348    |
 | E(IMPR)=45.280     E(VDW )=42.132     E(CDIH)=23.939     E(NOE )=41.341     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=834.676         E(kin)=376.959       temperature=470.122    |
 | Etotal =457.717    grad(E)=61.386     E(BOND)=119.217    E(ANGL)=186.497    |
 | E(IMPR)=51.280     E(VDW )=23.496     E(CDIH)=19.522     E(NOE )=57.704     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04472     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=839.149         E(kin)=376.959       temperature=470.122    |
 | Etotal =462.190    grad(E)=61.375     E(BOND)=119.217    E(ANGL)=186.497    |
 | E(IMPR)=51.280     E(VDW )=27.968     E(CDIH)=19.522     E(NOE )=57.704     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=742.162         E(kin)=319.951       temperature=399.025    |
 | Etotal =422.211    grad(E)=61.655     E(BOND)=101.035    E(ANGL)=182.289    |
 | E(IMPR)=48.696     E(VDW )=21.534     E(CDIH)=15.987     E(NOE )=52.670     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997562     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=746.074         E(kin)=319.951       temperature=399.025    |
 | Etotal =426.123    grad(E)=61.659     E(BOND)=101.035    E(ANGL)=182.289    |
 | E(IMPR)=48.696     E(VDW )=25.446     E(CDIH)=15.987     E(NOE )=52.670     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=679.038         E(kin)=274.197       temperature=341.963    |
 | Etotal =404.841    grad(E)=60.988     E(BOND)=95.922     E(ANGL)=160.336    |
 | E(IMPR)=53.587     E(VDW )=18.313     E(CDIH)=18.002     E(NOE )=58.680     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977038     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=680.758         E(kin)=274.197       temperature=341.963    |
 | Etotal =406.561    grad(E)=61.013     E(BOND)=95.922     E(ANGL)=160.336    |
 | E(IMPR)=53.587     E(VDW )=20.033     E(CDIH)=18.002     E(NOE )=58.680     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=599.980         E(kin)=244.664       temperature=305.131    |
 | Etotal =355.316    grad(E)=58.369     E(BOND)=87.990     E(ANGL)=139.176    |
 | E(IMPR)=35.730     E(VDW )=19.256     E(CDIH)=16.491     E(NOE )=56.673     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01710     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=601.384         E(kin)=244.664       temperature=305.131    |
 | Etotal =356.720    grad(E)=58.389     E(BOND)=87.990     E(ANGL)=139.176    |
 | E(IMPR)=35.730     E(VDW )=20.661     E(CDIH)=16.491     E(NOE )=56.673     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=525.081         E(kin)=193.946       temperature=241.878    |
 | Etotal =331.136    grad(E)=53.062     E(BOND)=81.523     E(ANGL)=122.615    |
 | E(IMPR)=31.945     E(VDW )=16.712     E(CDIH)=12.545     E(NOE )=65.794     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.967513     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=526.005         E(kin)=193.946       temperature=241.878    |
 | Etotal =332.059    grad(E)=53.034     E(BOND)=81.523     E(ANGL)=122.615    |
 | E(IMPR)=31.945     E(VDW )=17.635     E(CDIH)=12.545     E(NOE )=65.794     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=435.446         E(kin)=167.842       temperature=209.323    |
 | Etotal =267.604    grad(E)=47.996     E(BOND)=61.260     E(ANGL)=93.624     |
 | E(IMPR)=25.791     E(VDW )=11.927     E(CDIH)=15.113     E(NOE )=59.889     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04662     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=435.523         E(kin)=167.842       temperature=209.323    |
 | Etotal =267.681    grad(E)=48.026     E(BOND)=61.260     E(ANGL)=93.624     |
 | E(IMPR)=25.791     E(VDW )=12.004     E(CDIH)=15.113     E(NOE )=59.889     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=348.053         E(kin)=118.110       temperature=147.301    |
 | Etotal =229.943    grad(E)=41.848     E(BOND)=48.348     E(ANGL)=84.547     |
 | E(IMPR)=18.504     E(VDW )=5.203      E(CDIH)=10.279     E(NOE )=63.062     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982004     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=346.804         E(kin)=118.110       temperature=147.301    |
 | Etotal =228.693    grad(E)=41.853     E(BOND)=48.348     E(ANGL)=84.547     |
 | E(IMPR)=18.504     E(VDW )=3.953      E(CDIH)=10.279     E(NOE )=63.062     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=262.733         E(kin)=74.565        temperature=92.993     |
 | Etotal =188.168    grad(E)=36.104     E(BOND)=34.185     E(ANGL)=65.279     |
 | E(IMPR)=13.488     E(VDW )=1.973      E(CDIH)=12.722     E(NOE )=60.521     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.929934     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =128.247    grad(E)=2.977      E(BOND)=5.529      E(ANGL)=21.414     |
 | E(IMPR)=3.516      E(VDW )=24.218     E(CDIH)=11.614     E(NOE )=61.956     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.720    grad(E)=2.818      E(BOND)=4.670      E(ANGL)=20.543     |
 | E(IMPR)=3.184      E(VDW )=21.271     E(CDIH)=10.576     E(NOE )=62.476     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0001 -----------------------
 | Etotal =120.336    grad(E)=1.560      E(BOND)=3.903      E(ANGL)=19.801     |
 | E(IMPR)=2.939      E(VDW )=20.358     E(CDIH)=10.096     E(NOE )=63.239     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.721    grad(E)=1.579      E(BOND)=3.915      E(ANGL)=19.457     |
 | E(IMPR)=2.972      E(VDW )=19.368     E(CDIH)=10.236     E(NOE )=62.773     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.371    grad(E)=1.257      E(BOND)=4.074      E(ANGL)=19.389     |
 | E(IMPR)=3.055      E(VDW )=18.400     E(CDIH)=10.592     E(NOE )=61.862     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.102    grad(E)=1.019      E(BOND)=4.272      E(ANGL)=19.369     |
 | E(IMPR)=3.017      E(VDW )=17.346     E(CDIH)=10.372     E(NOE )=61.728     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.274    grad(E)=0.967      E(BOND)=4.128      E(ANGL)=18.774     |
 | E(IMPR)=2.974      E(VDW )=16.553     E(CDIH)=10.425     E(NOE )=62.420     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.435    grad(E)=0.802      E(BOND)=4.033      E(ANGL)=18.614     |
 | E(IMPR)=3.146      E(VDW )=16.153     E(CDIH)=10.447     E(NOE )=62.041     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.788    grad(E)=0.822      E(BOND)=4.071      E(ANGL)=18.311     |
 | E(IMPR)=2.976      E(VDW )=16.236     E(CDIH)=10.555     E(NOE )=61.639     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.245    grad(E)=0.930      E(BOND)=4.063      E(ANGL)=18.258     |
 | E(IMPR)=3.006      E(VDW )=15.773     E(CDIH)=10.642     E(NOE )=61.504     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0001 -----------------------
 | Etotal =112.849    grad(E)=0.552      E(BOND)=4.038      E(ANGL)=18.251     |
 | E(IMPR)=2.934      E(VDW )=15.234     E(CDIH)=10.514     E(NOE )=61.878     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.563    grad(E)=0.403      E(BOND)=3.921      E(ANGL)=18.117     |
 | E(IMPR)=2.941      E(VDW )=15.299     E(CDIH)=10.484     E(NOE )=61.800     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.261    grad(E)=0.709      E(BOND)=3.788      E(ANGL)=17.912     |
 | E(IMPR)=2.858      E(VDW )=15.218     E(CDIH)=10.848     E(NOE )=61.637     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.975    grad(E)=0.847      E(BOND)=3.774      E(ANGL)=17.796     |
 | E(IMPR)=2.991      E(VDW )=15.036     E(CDIH)=10.864     E(NOE )=61.514     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.711    grad(E)=0.542      E(BOND)=3.869      E(ANGL)=17.629     |
 | E(IMPR)=2.908      E(VDW )=14.932     E(CDIH)=10.772     E(NOE )=61.602     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.481    grad(E)=0.574      E(BOND)=3.823      E(ANGL)=17.831     |
 | E(IMPR)=2.948      E(VDW )=15.012     E(CDIH)=10.471     E(NOE )=61.396     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.276    grad(E)=0.458      E(BOND)=3.854      E(ANGL)=17.554     |
 | E(IMPR)=2.888      E(VDW )=15.204     E(CDIH)=10.422     E(NOE )=61.354     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.100    grad(E)=0.436      E(BOND)=3.745      E(ANGL)=17.568     |
 | E(IMPR)=2.912      E(VDW )=15.070     E(CDIH)=10.410     E(NOE )=61.394     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.961    grad(E)=0.537      E(BOND)=3.783      E(ANGL)=17.627     |
 | E(IMPR)=2.931      E(VDW )=14.811     E(CDIH)=10.461     E(NOE )=61.349     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.763    grad(E)=0.316      E(BOND)=3.862      E(ANGL)=17.703     |
 | E(IMPR)=2.964      E(VDW )=14.485     E(CDIH)=10.496     E(NOE )=61.251     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.626    grad(E)=0.426      E(BOND)=3.866      E(ANGL)=17.860     |
 | E(IMPR)=2.949      E(VDW )=14.360     E(CDIH)=10.624     E(NOE )=60.967     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.396    grad(E)=0.588      E(BOND)=3.802      E(ANGL)=17.944     |
 | E(IMPR)=3.009      E(VDW )=14.125     E(CDIH)=10.851     E(NOE )=60.664     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.151    grad(E)=0.553      E(BOND)=3.763      E(ANGL)=18.180     |
 | E(IMPR)=3.001      E(VDW )=13.970     E(CDIH)=11.031     E(NOE )=60.205     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.896    grad(E)=0.444      E(BOND)=3.804      E(ANGL)=18.284     |
 | E(IMPR)=3.058      E(VDW )=13.847     E(CDIH)=10.820     E(NOE )=60.082     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.745    grad(E)=0.414      E(BOND)=3.783      E(ANGL)=18.112     |
 | E(IMPR)=3.055      E(VDW )=13.828     E(CDIH)=10.868     E(NOE )=60.098     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.536    grad(E)=0.680      E(BOND)=3.793      E(ANGL)=17.958     |
 | E(IMPR)=3.116      E(VDW )=13.719     E(CDIH)=10.894     E(NOE )=60.055     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.329    grad(E)=0.485      E(BOND)=3.811      E(ANGL)=17.812     |
 | E(IMPR)=3.109      E(VDW )=13.767     E(CDIH)=10.862     E(NOE )=59.968     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.962    grad(E)=0.776      E(BOND)=3.785      E(ANGL)=17.812     |
 | E(IMPR)=3.035      E(VDW )=13.695     E(CDIH)=10.696     E(NOE )=59.939     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.612    grad(E)=0.625      E(BOND)=3.708      E(ANGL)=17.826     |
 | E(IMPR)=3.017      E(VDW )=13.661     E(CDIH)=10.833     E(NOE )=59.567     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.400    grad(E)=0.275      E(BOND)=3.636      E(ANGL)=17.707     |
 | E(IMPR)=2.982      E(VDW )=13.837     E(CDIH)=11.013     E(NOE )=59.225     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.267    grad(E)=0.401      E(BOND)=3.583      E(ANGL)=17.781     |
 | E(IMPR)=3.022      E(VDW )=13.820     E(CDIH)=11.034     E(NOE )=59.027     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.144    grad(E)=0.255      E(BOND)=3.563      E(ANGL)=17.758     |
 | E(IMPR)=3.052      E(VDW )=13.830     E(CDIH)=11.007     E(NOE )=58.935     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.073    grad(E)=0.255      E(BOND)=3.537      E(ANGL)=17.799     |
 | E(IMPR)=3.081      E(VDW )=13.841     E(CDIH)=11.058     E(NOE )=58.757     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.012    grad(E)=0.210      E(BOND)=3.546      E(ANGL)=17.854     |
 | E(IMPR)=3.085      E(VDW )=13.945     E(CDIH)=11.197     E(NOE )=58.385     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =107.959    grad(E)=0.254      E(BOND)=3.505      E(ANGL)=17.820     |
 | E(IMPR)=3.080      E(VDW )=14.078     E(CDIH)=11.144     E(NOE )=58.333     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =107.882    grad(E)=0.210      E(BOND)=3.494      E(ANGL)=17.799     |
 | E(IMPR)=3.068      E(VDW )=14.114     E(CDIH)=11.083     E(NOE )=58.324     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0001 -----------------------
 | Etotal =107.816    grad(E)=0.256      E(BOND)=3.539      E(ANGL)=17.739     |
 | E(IMPR)=3.085      E(VDW )=14.146     E(CDIH)=11.020     E(NOE )=58.287     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =107.770    grad(E)=0.228      E(BOND)=3.471      E(ANGL)=17.659     |
 | E(IMPR)=3.097      E(VDW )=14.218     E(CDIH)=11.005     E(NOE )=58.320     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0001 -----------------------
 | Etotal =107.724    grad(E)=0.211      E(BOND)=3.387      E(ANGL)=17.739     |
 | E(IMPR)=3.094      E(VDW )=14.241     E(CDIH)=10.992     E(NOE )=58.271     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =107.672    grad(E)=0.284      E(BOND)=3.386      E(ANGL)=17.814     |
 | E(IMPR)=3.119      E(VDW )=14.296     E(CDIH)=10.951     E(NOE )=58.106     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.107 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.107  E(NOE)=  42.843

 NOEPRI: RMS diff. =   0.085,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.085,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.849640E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.322  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.743
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.169  Energy=    0.034 C=    1.000 Equil=  -31.762 Delta=  -10.593
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.737
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.73675     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.352807E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.486
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.485598     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.378
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.378439     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_86.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_86.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    87.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  596427459.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.12799     -0.16369      0.16135
         ang. mom. [amu A/ps]  :   1668.23559  76851.95763 -69122.65245
         kin. ener. [Kcal/mol] :      2.22493
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1592.672        E(kin)=813.143       temperature=1014.107   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1986.854        E(kin)=802.690       temperature=1001.071   |
 | Etotal =1184.163   grad(E)=59.090     E(BOND)=196.140    E(ANGL)=429.467    |
 | E(IMPR)=70.801     E(VDW )=11.390     E(CDIH)=158.974    E(NOE )=317.392    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1940.487        E(kin)=812.713       temperature=1013.571   |
 | Etotal =1127.774   grad(E)=59.531     E(BOND)=213.920    E(ANGL)=405.748    |
 | E(IMPR)=82.012     E(VDW )=15.234     E(CDIH)=136.585    E(NOE )=274.274    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1847.332        E(kin)=839.748       temperature=1047.287   |
 | Etotal =1007.584   grad(E)=54.083     E(BOND)=195.906    E(ANGL)=425.875    |
 | E(IMPR)=83.053     E(VDW )=18.952     E(CDIH)=102.752    E(NOE )=181.045    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1757.827        E(kin)=792.833       temperature=988.777    |
 | Etotal =964.995    grad(E)=56.007     E(BOND)=197.584    E(ANGL)=338.270    |
 | E(IMPR)=115.267    E(VDW )=22.543     E(CDIH)=101.962    E(NOE )=189.369    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1761.368        E(kin)=811.678       temperature=1012.280   |
 | Etotal =949.689    grad(E)=53.783     E(BOND)=199.806    E(ANGL)=349.824    |
 | E(IMPR)=92.845     E(VDW )=21.497     E(CDIH)=110.399    E(NOE )=175.319    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1676.413        E(kin)=862.018       temperature=1075.061   |
 | Etotal =814.396    grad(E)=52.104     E(BOND)=176.188    E(ANGL)=326.669    |
 | E(IMPR)=65.998     E(VDW )=18.988     E(CDIH)=95.339     E(NOE )=131.215    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1678.907        E(kin)=791.208       temperature=986.751    |
 | Etotal =887.699    grad(E)=53.532     E(BOND)=183.230    E(ANGL)=355.238    |
 | E(IMPR)=79.271     E(VDW )=20.882     E(CDIH)=85.117     E(NOE )=163.961    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1701.800        E(kin)=789.908       temperature=985.130    |
 | Etotal =911.891    grad(E)=53.796     E(BOND)=200.563    E(ANGL)=359.216    |
 | E(IMPR)=102.538    E(VDW )=23.583     E(CDIH)=67.868     E(NOE )=158.123    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1707.127        E(kin)=786.574       temperature=980.972    |
 | Etotal =920.553    grad(E)=55.376     E(BOND)=200.558    E(ANGL)=408.640    |
 | E(IMPR)=64.749     E(VDW )=26.332     E(CDIH)=62.952     E(NOE )=157.323    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1689.557        E(kin)=764.943       temperature=953.995    |
 | Etotal =924.614    grad(E)=55.705     E(BOND)=202.024    E(ANGL)=370.086    |
 | E(IMPR)=97.909     E(VDW )=27.219     E(CDIH)=74.624     E(NOE )=152.750    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1706.868        E(kin)=826.931       temperature=1031.303   |
 | Etotal =879.937    grad(E)=51.810     E(BOND)=183.230    E(ANGL)=352.183    |
 | E(IMPR)=107.714    E(VDW )=29.957     E(CDIH)=80.857     E(NOE )=125.996    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1716.506        E(kin)=802.922       temperature=1001.360   |
 | Etotal =913.585    grad(E)=54.581     E(BOND)=200.671    E(ANGL)=386.556    |
 | E(IMPR)=91.677     E(VDW )=29.799     E(CDIH)=61.974     E(NOE )=142.908    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1742.071        E(kin)=795.540       temperature=992.154    |
 | Etotal =946.530    grad(E)=54.457     E(BOND)=213.827    E(ANGL)=386.202    |
 | E(IMPR)=100.214    E(VDW )=32.364     E(CDIH)=54.693     E(NOE )=159.230    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1721.001        E(kin)=810.342       temperature=1010.614   |
 | Etotal =910.658    grad(E)=53.074     E(BOND)=172.976    E(ANGL)=372.099    |
 | E(IMPR)=88.789     E(VDW )=32.650     E(CDIH)=87.693     E(NOE )=156.450    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1727.368        E(kin)=759.552       temperature=947.271    |
 | Etotal =967.816    grad(E)=56.436     E(BOND)=194.095    E(ANGL)=424.930    |
 | E(IMPR)=94.569     E(VDW )=30.645     E(CDIH)=85.915     E(NOE )=137.662    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1686.395        E(kin)=786.336       temperature=980.675    |
 | Etotal =900.058    grad(E)=53.548     E(BOND)=209.554    E(ANGL)=378.207    |
 | E(IMPR)=80.169     E(VDW )=28.349     E(CDIH)=70.067     E(NOE )=133.712    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1735.539        E(kin)=767.405       temperature=957.065    |
 | Etotal =968.134    grad(E)=55.908     E(BOND)=189.711    E(ANGL)=411.986    |
 | E(IMPR)=108.377    E(VDW )=28.106     E(CDIH)=79.325     E(NOE )=150.629    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1690.823        E(kin)=803.813       temperature=1002.471   |
 | Etotal =887.010    grad(E)=54.724     E(BOND)=192.652    E(ANGL)=355.597    |
 | E(IMPR)=96.112     E(VDW )=23.700     E(CDIH)=66.984     E(NOE )=151.965    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1683.438        E(kin)=792.051       temperature=987.802    |
 | Etotal =891.387    grad(E)=52.485     E(BOND)=197.198    E(ANGL)=396.338    |
 | E(IMPR)=73.925     E(VDW )=24.777     E(CDIH)=76.805     E(NOE )=122.344    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1717.134        E(kin)=831.793       temperature=1037.366   |
 | Etotal =885.341    grad(E)=53.281     E(BOND)=193.416    E(ANGL)=366.702    |
 | E(IMPR)=78.872     E(VDW )=27.620     E(CDIH)=79.771     E(NOE )=138.958    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1680.834        E(kin)=796.668       temperature=993.561    |
 | Etotal =884.166    grad(E)=52.810     E(BOND)=175.970    E(ANGL)=364.060    |
 | E(IMPR)=83.724     E(VDW )=26.359     E(CDIH)=86.907     E(NOE )=147.146    |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1685.169        E(kin)=803.957       temperature=1002.651   |
 | Etotal =881.212    grad(E)=52.425     E(BOND)=188.913    E(ANGL)=394.722    |
 | E(IMPR)=90.543     E(VDW )=24.127     E(CDIH)=86.053     E(NOE )=96.854     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1720.567        E(kin)=771.344       temperature=961.978    |
 | Etotal =949.223    grad(E)=57.109     E(BOND)=210.052    E(ANGL)=463.408    |
 | E(IMPR)=82.626     E(VDW )=23.417     E(CDIH)=82.079     E(NOE )=87.642     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1625.177        E(kin)=812.415       temperature=1013.199   |
 | Etotal =812.762    grad(E)=53.109     E(BOND)=185.340    E(ANGL)=361.825    |
 | E(IMPR)=128.666    E(VDW )=20.603     E(CDIH)=88.429     E(NOE )=27.898     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1673.145        E(kin)=816.210       temperature=1017.932   |
 | Etotal =856.936    grad(E)=54.158     E(BOND)=211.438    E(ANGL)=386.254    |
 | E(IMPR)=107.125    E(VDW )=20.718     E(CDIH)=100.167    E(NOE )=31.234     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1685.572        E(kin)=831.153       temperature=1036.568   |
 | Etotal =854.419    grad(E)=55.136     E(BOND)=195.935    E(ANGL)=398.589    |
 | E(IMPR)=112.602    E(VDW )=21.323     E(CDIH)=84.268     E(NOE )=41.702     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1609.473        E(kin)=803.525       temperature=1002.112   |
 | Etotal =805.947    grad(E)=53.869     E(BOND)=168.362    E(ANGL)=373.062    |
 | E(IMPR)=106.929    E(VDW )=21.978     E(CDIH)=69.287     E(NOE )=66.330     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1579.642        E(kin)=793.935       temperature=990.152    |
 | Etotal =785.707    grad(E)=53.935     E(BOND)=184.565    E(ANGL)=356.898    |
 | E(IMPR)=93.626     E(VDW )=24.913     E(CDIH)=67.190     E(NOE )=58.514     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1603.077        E(kin)=788.990       temperature=983.985    |
 | Etotal =814.087    grad(E)=55.179     E(BOND)=221.370    E(ANGL)=337.839    |
 | E(IMPR)=84.690     E(VDW )=28.659     E(CDIH)=76.376     E(NOE )=65.154     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1610.273        E(kin)=794.655       temperature=991.050    |
 | Etotal =815.618    grad(E)=55.817     E(BOND)=194.312    E(ANGL)=352.219    |
 | E(IMPR)=108.672    E(VDW )=30.460     E(CDIH)=58.134     E(NOE )=71.821     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1608.725        E(kin)=803.399       temperature=1001.955   |
 | Etotal =805.327    grad(E)=52.158     E(BOND)=180.986    E(ANGL)=322.329    |
 | E(IMPR)=108.742    E(VDW )=31.022     E(CDIH)=61.880     E(NOE )=100.367    |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1662.159        E(kin)=790.679       temperature=986.091    |
 | Etotal =871.480    grad(E)=57.518     E(BOND)=234.726    E(ANGL)=371.243    |
 | E(IMPR)=87.800     E(VDW )=32.513     E(CDIH)=61.432     E(NOE )=83.767     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1645.826        E(kin)=818.448       temperature=1020.723   |
 | Etotal =827.377    grad(E)=53.452     E(BOND)=193.683    E(ANGL)=369.370    |
 | E(IMPR)=94.638     E(VDW )=29.824     E(CDIH)=58.904     E(NOE )=80.959     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1613.430        E(kin)=810.973       temperature=1011.401   |
 | Etotal =802.457    grad(E)=58.159     E(BOND)=241.950    E(ANGL)=303.363    |
 | E(IMPR)=89.800     E(VDW )=33.210     E(CDIH)=71.075     E(NOE )=63.058     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1628.917        E(kin)=779.463       temperature=972.103    |
 | Etotal =849.454    grad(E)=57.370     E(BOND)=213.595    E(ANGL)=382.795    |
 | E(IMPR)=87.793     E(VDW )=35.393     E(CDIH)=61.263     E(NOE )=68.615     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1601.012        E(kin)=793.473       temperature=989.576    |
 | Etotal =807.539    grad(E)=57.618     E(BOND)=222.776    E(ANGL)=382.319    |
 | E(IMPR)=74.623     E(VDW )=36.513     E(CDIH)=55.973     E(NOE )=35.335     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1595.605        E(kin)=804.260       temperature=1003.029   |
 | Etotal =791.345    grad(E)=56.777     E(BOND)=230.288    E(ANGL)=339.775    |
 | E(IMPR)=87.276     E(VDW )=36.622     E(CDIH)=70.223     E(NOE )=27.161     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1598.311        E(kin)=802.699       temperature=1001.082   |
 | Etotal =795.611    grad(E)=55.998     E(BOND)=214.166    E(ANGL)=343.920    |
 | E(IMPR)=104.469    E(VDW )=39.426     E(CDIH)=59.326     E(NOE )=34.304     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1647.461        E(kin)=805.516       temperature=1004.595   |
 | Etotal =841.945    grad(E)=58.094     E(BOND)=229.458    E(ANGL)=368.512    |
 | E(IMPR)=118.079    E(VDW )=40.656     E(CDIH)=53.398     E(NOE )=31.843     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1595.291        E(kin)=792.163       temperature=987.942    |
 | Etotal =803.128    grad(E)=56.614     E(BOND)=211.512    E(ANGL)=376.910    |
 | E(IMPR)=86.025     E(VDW )=39.573     E(CDIH)=65.132     E(NOE )=23.976     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1579.018        E(kin)=781.981       temperature=975.244    |
 | Etotal =797.037    grad(E)=58.095     E(BOND)=219.668    E(ANGL)=381.499    |
 | E(IMPR)=80.232     E(VDW )=35.987     E(CDIH)=56.839     E(NOE )=22.812     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1626.837        E(kin)=773.922       temperature=965.193    |
 | Etotal =852.915    grad(E)=57.589     E(BOND)=225.947    E(ANGL)=404.887    |
 | E(IMPR)=105.114    E(VDW )=34.384     E(CDIH)=58.017     E(NOE )=24.566     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1606.091        E(kin)=808.664       temperature=1008.521   |
 | Etotal =797.427    grad(E)=59.958     E(BOND)=219.077    E(ANGL)=385.030    |
 | E(IMPR)=83.435     E(VDW )=34.206     E(CDIH)=63.430     E(NOE )=12.249     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1549.740        E(kin)=821.101       temperature=1024.032   |
 | Etotal =728.638    grad(E)=55.898     E(BOND)=189.816    E(ANGL)=350.611    |
 | E(IMPR)=76.679     E(VDW )=38.206     E(CDIH)=48.183     E(NOE )=25.144     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1538.413        E(kin)=793.464       temperature=989.564    |
 | Etotal =744.950    grad(E)=55.089     E(BOND)=179.508    E(ANGL)=353.381    |
 | E(IMPR)=90.899     E(VDW )=43.921     E(CDIH)=54.281     E(NOE )=22.958     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1599.179        E(kin)=827.799       temperature=1032.386   |
 | Etotal =771.380    grad(E)=58.518     E(BOND)=221.218    E(ANGL)=343.497    |
 | E(IMPR)=73.514     E(VDW )=47.816     E(CDIH)=66.344     E(NOE )=18.992     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1601.369        E(kin)=836.353       temperature=1043.053   |
 | Etotal =765.016    grad(E)=58.774     E(BOND)=209.507    E(ANGL)=349.772    |
 | E(IMPR)=75.587     E(VDW )=47.565     E(CDIH)=65.626     E(NOE )=16.958     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1602.772        E(kin)=734.119       temperature=915.552    |
 | Etotal =868.654    grad(E)=59.550     E(BOND)=223.987    E(ANGL)=413.813    |
 | E(IMPR)=99.583     E(VDW )=49.257     E(CDIH)=65.840     E(NOE )=16.175     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1667.685        E(kin)=775.263       temperature=966.865    |
 | Etotal =892.422    grad(E)=61.741     E(BOND)=248.227    E(ANGL)=371.306    |
 | E(IMPR)=117.114    E(VDW )=53.509     E(CDIH)=69.210     E(NOE )=33.056     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1665.024        E(kin)=790.834       temperature=986.284    |
 | Etotal =874.191    grad(E)=62.027     E(BOND)=264.645    E(ANGL)=358.801    |
 | E(IMPR)=101.615    E(VDW )=56.443     E(CDIH)=68.896     E(NOE )=23.790     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1623.551        E(kin)=780.656       temperature=973.591    |
 | Etotal =842.895    grad(E)=61.025     E(BOND)=228.749    E(ANGL)=397.962    |
 | E(IMPR)=77.274     E(VDW )=59.877     E(CDIH)=62.632     E(NOE )=16.401     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1649.182        E(kin)=824.988       temperature=1028.879   |
 | Etotal =824.194    grad(E)=60.647     E(BOND)=229.102    E(ANGL)=363.286    |
 | E(IMPR)=101.557    E(VDW )=56.071     E(CDIH)=48.275     E(NOE )=25.904     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1590.145        E(kin)=780.308       temperature=973.157    |
 | Etotal =809.837    grad(E)=59.186     E(BOND)=211.562    E(ANGL)=377.112    |
 | E(IMPR)=90.335     E(VDW )=49.571     E(CDIH)=46.469     E(NOE )=34.787     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1609.374        E(kin)=804.841       temperature=1003.753   |
 | Etotal =804.534    grad(E)=58.738     E(BOND)=215.506    E(ANGL)=381.916    |
 | E(IMPR)=81.061     E(VDW )=41.343     E(CDIH)=48.560     E(NOE )=36.148     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1615.434        E(kin)=801.955       temperature=1000.154   |
 | Etotal =813.480    grad(E)=58.900     E(BOND)=204.419    E(ANGL)=405.421    |
 | E(IMPR)=83.993     E(VDW )=35.939     E(CDIH)=50.892     E(NOE )=32.816     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1617.111        E(kin)=794.592       temperature=990.971    |
 | Etotal =822.519    grad(E)=60.138     E(BOND)=226.576    E(ANGL)=403.360    |
 | E(IMPR)=85.001     E(VDW )=33.695     E(CDIH)=47.095     E(NOE )=26.791     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1633.399        E(kin)=815.492       temperature=1017.036   |
 | Etotal =817.907    grad(E)=58.350     E(BOND)=215.985    E(ANGL)=416.375    |
 | E(IMPR)=80.700     E(VDW )=29.369     E(CDIH)=54.551     E(NOE )=20.926     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1578.259        E(kin)=772.694       temperature=963.661    |
 | Etotal =805.566    grad(E)=58.485     E(BOND)=236.107    E(ANGL)=366.643    |
 | E(IMPR)=88.901     E(VDW )=25.458     E(CDIH)=62.171     E(NOE )=26.286     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1611.303        E(kin)=754.106       temperature=940.479    |
 | Etotal =857.197    grad(E)=58.877     E(BOND)=237.330    E(ANGL)=402.965    |
 | E(IMPR)=84.592     E(VDW )=22.325     E(CDIH)=69.904     E(NOE )=40.081     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1596.696        E(kin)=808.749       temperature=1008.627   |
 | Etotal =787.947    grad(E)=59.358     E(BOND)=204.443    E(ANGL)=384.115    |
 | E(IMPR)=88.194     E(VDW )=20.030     E(CDIH)=61.963     E(NOE )=29.201     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1590.002        E(kin)=800.774       temperature=998.681    |
 | Etotal =789.228    grad(E)=58.536     E(BOND)=232.418    E(ANGL)=371.147    |
 | E(IMPR)=96.756     E(VDW )=17.901     E(CDIH)=54.433     E(NOE )=16.572     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1618.730        E(kin)=805.238       temperature=1004.248   |
 | Etotal =813.492    grad(E)=57.424     E(BOND)=206.360    E(ANGL)=417.596    |
 | E(IMPR)=75.508     E(VDW )=17.935     E(CDIH)=56.791     E(NOE )=39.303     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1568.794        E(kin)=790.410       temperature=985.756    |
 | Etotal =778.384    grad(E)=59.540     E(BOND)=228.062    E(ANGL)=353.015    |
 | E(IMPR)=90.168     E(VDW )=16.518     E(CDIH)=51.338     E(NOE )=39.284     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1531.581        E(kin)=796.306       temperature=993.109    |
 | Etotal =735.275    grad(E)=58.145     E(BOND)=189.785    E(ANGL)=389.461    |
 | E(IMPR)=75.413     E(VDW )=16.751     E(CDIH)=41.034     E(NOE )=22.832     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1514.425        E(kin)=880.113       temperature=1097.628   |
 | Etotal =634.312    grad(E)=55.398     E(BOND)=199.547    E(ANGL)=307.152    |
 | E(IMPR)=50.175     E(VDW )=17.192     E(CDIH)=40.719     E(NOE )=19.526     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1526.701        E(kin)=788.629       temperature=983.535    |
 | Etotal =738.072    grad(E)=56.471     E(BOND)=210.150    E(ANGL)=366.257    |
 | E(IMPR)=79.505     E(VDW )=17.757     E(CDIH)=46.631     E(NOE )=17.772     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1534.627        E(kin)=811.652       temperature=1012.247   |
 | Etotal =722.975    grad(E)=57.098     E(BOND)=205.216    E(ANGL)=357.696    |
 | E(IMPR)=86.818     E(VDW )=20.011     E(CDIH)=40.278     E(NOE )=12.957     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1539.966        E(kin)=794.078       temperature=990.330    |
 | Etotal =745.888    grad(E)=59.004     E(BOND)=244.688    E(ANGL)=345.424    |
 | E(IMPR)=90.209     E(VDW )=21.769     E(CDIH)=32.648     E(NOE )=11.150     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1550.366        E(kin)=838.499       temperature=1045.730   |
 | Etotal =711.867    grad(E)=58.343     E(BOND)=208.474    E(ANGL)=355.906    |
 | E(IMPR)=57.348     E(VDW )=24.264     E(CDIH)=41.043     E(NOE )=24.830     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1597.265        E(kin)=780.870       temperature=973.858    |
 | Etotal =816.395    grad(E)=60.730     E(BOND)=262.668    E(ANGL)=380.578    |
 | E(IMPR)=74.599     E(VDW )=27.752     E(CDIH)=47.299     E(NOE )=23.498     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1565.049        E(kin)=831.793       temperature=1037.366   |
 | Etotal =733.256    grad(E)=57.257     E(BOND)=187.419    E(ANGL)=368.233    |
 | E(IMPR)=87.143     E(VDW )=26.987     E(CDIH)=36.095     E(NOE )=27.379     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1572.881        E(kin)=806.574       temperature=1005.915   |
 | Etotal =766.306    grad(E)=60.257     E(BOND)=225.905    E(ANGL)=396.670    |
 | E(IMPR)=65.195     E(VDW )=27.803     E(CDIH)=42.813     E(NOE )=7.920      |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1548.359        E(kin)=795.195       temperature=991.723    |
 | Etotal =753.164    grad(E)=60.824     E(BOND)=236.526    E(ANGL)=357.352    |
 | E(IMPR)=83.675     E(VDW )=25.780     E(CDIH)=28.615     E(NOE )=21.216     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1542.018        E(kin)=782.287       temperature=975.625    |
 | Etotal =759.731    grad(E)=58.701     E(BOND)=210.872    E(ANGL)=383.953    |
 | E(IMPR)=79.275     E(VDW )=21.058     E(CDIH)=36.416     E(NOE )=28.156     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1582.721        E(kin)=803.218       temperature=1001.729   |
 | Etotal =779.503    grad(E)=61.965     E(BOND)=245.949    E(ANGL)=368.431    |
 | E(IMPR)=89.839     E(VDW )=20.098     E(CDIH)=27.401     E(NOE )=27.785     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1564.717        E(kin)=777.157       temperature=969.227    |
 | Etotal =787.560    grad(E)=59.758     E(BOND)=242.995    E(ANGL)=377.993    |
 | E(IMPR)=96.931     E(VDW )=21.890     E(CDIH)=30.020     E(NOE )=17.732     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1578.469        E(kin)=805.119       temperature=1004.100   |
 | Etotal =773.350    grad(E)=60.023     E(BOND)=228.581    E(ANGL)=363.286    |
 | E(IMPR)=92.803     E(VDW )=22.815     E(CDIH)=41.414     E(NOE )=24.451     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1559.542        E(kin)=779.837       temperature=972.570    |
 | Etotal =779.704    grad(E)=60.802     E(BOND)=229.966    E(ANGL)=367.012    |
 | E(IMPR)=78.071     E(VDW )=22.141     E(CDIH)=49.984     E(NOE )=32.531     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1548.415        E(kin)=789.392       temperature=984.487    |
 | Etotal =759.022    grad(E)=60.458     E(BOND)=228.885    E(ANGL)=374.684    |
 | E(IMPR)=71.522     E(VDW )=21.865     E(CDIH)=42.493     E(NOE )=19.574     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1541.629        E(kin)=775.506       temperature=967.168    |
 | Etotal =766.123    grad(E)=60.691     E(BOND)=241.215    E(ANGL)=380.750    |
 | E(IMPR)=80.324     E(VDW )=18.301     E(CDIH)=25.081     E(NOE )=20.452     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1540.264        E(kin)=769.587       temperature=959.787    |
 | Etotal =770.676    grad(E)=63.043     E(BOND)=234.902    E(ANGL)=367.531    |
 | E(IMPR)=91.463     E(VDW )=16.773     E(CDIH)=38.227     E(NOE )=21.780     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1551.172        E(kin)=779.699       temperature=972.398    |
 | Etotal =771.473    grad(E)=61.352     E(BOND)=220.651    E(ANGL)=373.440    |
 | E(IMPR)=100.488    E(VDW )=17.378     E(CDIH)=43.570     E(NOE )=15.947     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1549.504        E(kin)=809.548       temperature=1009.624   |
 | Etotal =739.955    grad(E)=59.591     E(BOND)=217.780    E(ANGL)=365.783    |
 | E(IMPR)=80.980     E(VDW )=18.500     E(CDIH)=43.448     E(NOE )=13.464     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1571.743        E(kin)=797.199       temperature=994.222    |
 | Etotal =774.545    grad(E)=61.732     E(BOND)=250.949    E(ANGL)=360.555    |
 | E(IMPR)=92.444     E(VDW )=16.769     E(CDIH)=41.593     E(NOE )=12.235     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1547.867        E(kin)=822.712       temperature=1026.041   |
 | Etotal =725.155    grad(E)=61.205     E(BOND)=227.518    E(ANGL)=338.522    |
 | E(IMPR)=75.945     E(VDW )=17.784     E(CDIH)=57.165     E(NOE )=8.220      |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1565.422        E(kin)=807.244       temperature=1006.750   |
 | Etotal =758.178    grad(E)=61.102     E(BOND)=219.300    E(ANGL)=346.563    |
 | E(IMPR)=81.354     E(VDW )=16.158     E(CDIH)=76.029     E(NOE )=18.773     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1624.376        E(kin)=782.911       temperature=976.403    |
 | Etotal =841.465    grad(E)=61.859     E(BOND)=265.429    E(ANGL)=406.467    |
 | E(IMPR)=61.257     E(VDW )=15.694     E(CDIH)=72.182     E(NOE )=20.436     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1589.597        E(kin)=806.825       temperature=1006.228   |
 | Etotal =782.771    grad(E)=60.629     E(BOND)=250.754    E(ANGL)=352.916    |
 | E(IMPR)=86.008     E(VDW )=19.592     E(CDIH)=64.587     E(NOE )=8.914      |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1588.542        E(kin)=819.133       temperature=1021.578   |
 | Etotal =769.408    grad(E)=61.345     E(BOND)=226.047    E(ANGL)=350.990    |
 | E(IMPR)=85.632     E(VDW )=19.273     E(CDIH)=65.128     E(NOE )=22.338     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1563.612        E(kin)=785.279       temperature=979.356    |
 | Etotal =778.334    grad(E)=62.758     E(BOND)=256.532    E(ANGL)=367.320    |
 | E(IMPR)=60.536     E(VDW )=17.952     E(CDIH)=56.916     E(NOE )=19.078     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1601.831        E(kin)=764.800       temperature=953.817    |
 | Etotal =837.031    grad(E)=64.450     E(BOND)=263.737    E(ANGL)=407.249    |
 | E(IMPR)=95.378     E(VDW )=19.430     E(CDIH)=43.412     E(NOE )=7.824      |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1568.126        E(kin)=797.748       temperature=994.907    |
 | Etotal =770.378    grad(E)=61.754     E(BOND)=264.199    E(ANGL)=317.142    |
 | E(IMPR)=97.272     E(VDW )=18.697     E(CDIH)=47.194     E(NOE )=25.875     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1556.137        E(kin)=805.100       temperature=1004.077   |
 | Etotal =751.037    grad(E)=62.650     E(BOND)=259.035    E(ANGL)=342.987    |
 | E(IMPR)=76.913     E(VDW )=16.448     E(CDIH)=43.160     E(NOE )=12.493     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1555.927        E(kin)=802.407       temperature=1000.718   |
 | Etotal =753.520    grad(E)=62.974     E(BOND)=238.980    E(ANGL)=360.983    |
 | E(IMPR)=82.588     E(VDW )=18.068     E(CDIH)=35.480     E(NOE )=17.420     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1527.548        E(kin)=810.302       temperature=1010.564   |
 | Etotal =717.246    grad(E)=61.699     E(BOND)=236.351    E(ANGL)=342.840    |
 | E(IMPR)=69.129     E(VDW )=17.023     E(CDIH)=42.528     E(NOE )=9.374      |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1565.248        E(kin)=805.262       temperature=1004.278   |
 | Etotal =759.986    grad(E)=62.559     E(BOND)=235.643    E(ANGL)=358.306    |
 | E(IMPR)=73.356     E(VDW )=17.776     E(CDIH)=49.798     E(NOE )=25.108     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1546.378        E(kin)=820.416       temperature=1023.177   |
 | Etotal =725.962    grad(E)=61.601     E(BOND)=231.436    E(ANGL)=331.682    |
 | E(IMPR)=90.080     E(VDW )=17.667     E(CDIH)=40.788     E(NOE )=14.310     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1527.420        E(kin)=804.340       temperature=1003.128   |
 | Etotal =723.080    grad(E)=61.444     E(BOND)=229.906    E(ANGL)=361.418    |
 | E(IMPR)=61.035     E(VDW )=18.148     E(CDIH)=37.159     E(NOE )=15.414     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1547.291        E(kin)=808.318       temperature=1008.090   |
 | Etotal =738.973    grad(E)=62.641     E(BOND)=251.360    E(ANGL)=356.632    |
 | E(IMPR)=54.863     E(VDW )=18.804     E(CDIH)=40.920     E(NOE )=16.394     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1549.651        E(kin)=801.907       temperature=1000.095   |
 | Etotal =747.743    grad(E)=65.209     E(BOND)=271.121    E(ANGL)=339.435    |
 | E(IMPR)=59.959     E(VDW )=18.322     E(CDIH)=40.234     E(NOE )=18.672     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1544.983        E(kin)=800.173       temperature=997.931    |
 | Etotal =744.811    grad(E)=62.143     E(BOND)=246.630    E(ANGL)=354.407    |
 | E(IMPR)=80.849     E(VDW )=17.440     E(CDIH)=36.922     E(NOE )=8.562      |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1558.602        E(kin)=796.246       temperature=993.034    |
 | Etotal =762.356    grad(E)=64.611     E(BOND)=227.842    E(ANGL)=375.957    |
 | E(IMPR)=88.894     E(VDW )=18.760     E(CDIH)=37.435     E(NOE )=13.467     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1576.561        E(kin)=848.666       temperature=1058.409   |
 | Etotal =727.896    grad(E)=61.932     E(BOND)=216.495    E(ANGL)=366.764    |
 | E(IMPR)=72.588     E(VDW )=18.423     E(CDIH)=42.235     E(NOE )=11.390     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1542.142        E(kin)=784.142       temperature=977.939    |
 | Etotal =758.000    grad(E)=64.189     E(BOND)=271.368    E(ANGL)=336.233    |
 | E(IMPR)=83.969     E(VDW )=18.302     E(CDIH)=35.371     E(NOE )=12.757     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1546.570        E(kin)=830.201       temperature=1035.381   |
 | Etotal =716.369    grad(E)=63.147     E(BOND)=225.586    E(ANGL)=349.539    |
 | E(IMPR)=73.583     E(VDW )=18.289     E(CDIH)=34.571     E(NOE )=14.801     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1576.947        E(kin)=803.438       temperature=1002.003   |
 | Etotal =773.510    grad(E)=62.645     E(BOND)=266.209    E(ANGL)=314.798    |
 | E(IMPR)=106.648    E(VDW )=18.237     E(CDIH)=40.807     E(NOE )=26.811     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1565.522        E(kin)=779.206       temperature=971.782    |
 | Etotal =786.316    grad(E)=66.846     E(BOND)=278.809    E(ANGL)=348.005    |
 | E(IMPR)=80.064     E(VDW )=18.675     E(CDIH)=41.982     E(NOE )=18.780     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1572.953        E(kin)=760.245       temperature=948.136    |
 | Etotal =812.707    grad(E)=65.950     E(BOND)=258.330    E(ANGL)=392.128    |
 | E(IMPR)=73.241     E(VDW )=19.108     E(CDIH)=43.218     E(NOE )=26.683     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1592.827        E(kin)=810.185       temperature=1010.418   |
 | Etotal =782.642    grad(E)=63.064     E(BOND)=252.612    E(ANGL)=350.880    |
 | E(IMPR)=64.817     E(VDW )=20.595     E(CDIH)=60.321     E(NOE )=33.416     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1593.329        E(kin)=805.080       temperature=1004.051   |
 | Etotal =788.249    grad(E)=65.627     E(BOND)=262.806    E(ANGL)=347.857    |
 | E(IMPR)=78.647     E(VDW )=21.197     E(CDIH)=54.006     E(NOE )=23.738     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1611.775        E(kin)=786.068       temperature=980.340    |
 | Etotal =825.707    grad(E)=67.249     E(BOND)=256.515    E(ANGL)=405.416    |
 | E(IMPR)=86.009     E(VDW )=18.684     E(CDIH)=43.502     E(NOE )=15.581     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1601.075        E(kin)=797.600       temperature=994.722    |
 | Etotal =803.475    grad(E)=64.942     E(BOND)=250.168    E(ANGL)=364.833    |
 | E(IMPR)=109.287    E(VDW )=15.936     E(CDIH)=41.166     E(NOE )=22.086     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1614.569        E(kin)=833.251       temperature=1039.185   |
 | Etotal =781.317    grad(E)=65.026     E(BOND)=260.822    E(ANGL)=346.666    |
 | E(IMPR)=76.975     E(VDW )=16.585     E(CDIH)=46.985     E(NOE )=33.284     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1616.026        E(kin)=779.875       temperature=972.616    |
 | Etotal =836.151    grad(E)=65.307     E(BOND)=251.405    E(ANGL)=409.342    |
 | E(IMPR)=76.713     E(VDW )=15.678     E(CDIH)=55.129     E(NOE )=27.884     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1602.193        E(kin)=795.003       temperature=991.484    |
 | Etotal =807.190    grad(E)=64.772     E(BOND)=269.222    E(ANGL)=383.006    |
 | E(IMPR)=78.473     E(VDW )=16.679     E(CDIH)=43.901     E(NOE )=15.909     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1578.258        E(kin)=835.343       temperature=1041.793   |
 | Etotal =742.915    grad(E)=62.976     E(BOND)=269.125    E(ANGL)=325.382    |
 | E(IMPR)=63.796     E(VDW )=15.598     E(CDIH)=52.776     E(NOE )=16.238     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1582.410        E(kin)=779.828       temperature=972.558    |
 | Etotal =802.582    grad(E)=64.872     E(BOND)=278.375    E(ANGL)=348.113    |
 | E(IMPR)=77.688     E(VDW )=16.785     E(CDIH)=59.019     E(NOE )=22.603     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1588.751        E(kin)=794.054       temperature=990.300    |
 | Etotal =794.697    grad(E)=63.530     E(BOND)=310.543    E(ANGL)=306.605    |
 | E(IMPR)=70.541     E(VDW )=17.075     E(CDIH)=53.182     E(NOE )=36.751     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1585.369        E(kin)=817.608       temperature=1019.675   |
 | Etotal =767.762    grad(E)=62.732     E(BOND)=275.929    E(ANGL)=336.110    |
 | E(IMPR)=70.007     E(VDW )=16.841     E(CDIH)=46.657     E(NOE )=22.218     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1572.658        E(kin)=816.708       temperature=1018.553   |
 | Etotal =755.950    grad(E)=64.975     E(BOND)=238.588    E(ANGL)=373.588    |
 | E(IMPR)=55.943     E(VDW )=16.461     E(CDIH)=45.460     E(NOE )=25.910     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1562.448        E(kin)=815.971       temperature=1017.634   |
 | Etotal =746.477    grad(E)=61.690     E(BOND)=263.590    E(ANGL)=322.688    |
 | E(IMPR)=86.344     E(VDW )=16.564     E(CDIH)=41.918     E(NOE )=15.374     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1566.959        E(kin)=816.175       temperature=1017.888   |
 | Etotal =750.785    grad(E)=64.598     E(BOND)=248.532    E(ANGL)=358.901    |
 | E(IMPR)=74.660     E(VDW )=17.090     E(CDIH)=36.448     E(NOE )=15.154     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1554.757        E(kin)=808.667       temperature=1008.525   |
 | Etotal =746.090    grad(E)=61.182     E(BOND)=237.358    E(ANGL)=366.855    |
 | E(IMPR)=68.616     E(VDW )=19.115     E(CDIH)=34.357     E(NOE )=19.790     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1577.951        E(kin)=813.592       temperature=1014.667   |
 | Etotal =764.359    grad(E)=61.421     E(BOND)=232.994    E(ANGL)=382.464    |
 | E(IMPR)=69.675     E(VDW )=18.053     E(CDIH)=30.736     E(NOE )=30.436     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1551.348        E(kin)=820.441       temperature=1023.208   |
 | Etotal =730.908    grad(E)=57.237     E(BOND)=211.203    E(ANGL)=387.215    |
 | E(IMPR)=65.039     E(VDW )=18.420     E(CDIH)=34.973     E(NOE )=14.057     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1599.465        E(kin)=832.208       temperature=1037.883   |
 | Etotal =767.258    grad(E)=60.384     E(BOND)=228.875    E(ANGL)=363.020    |
 | E(IMPR)=75.701     E(VDW )=19.209     E(CDIH)=45.740     E(NOE )=34.713     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1569.479        E(kin)=811.193       temperature=1011.675   |
 | Etotal =758.286    grad(E)=62.100     E(BOND)=248.329    E(ANGL)=359.794    |
 | E(IMPR)=75.694     E(VDW )=19.024     E(CDIH)=36.849     E(NOE )=18.596     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1593.707        E(kin)=785.339       temperature=979.431    |
 | Etotal =808.368    grad(E)=64.758     E(BOND)=266.130    E(ANGL)=380.523    |
 | E(IMPR)=90.421     E(VDW )=17.185     E(CDIH)=40.740     E(NOE )=13.369     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1615.687        E(kin)=855.901       temperature=1067.433   |
 | Etotal =759.786    grad(E)=62.029     E(BOND)=229.067    E(ANGL)=382.465    |
 | E(IMPR)=64.085     E(VDW )=15.797     E(CDIH)=45.319     E(NOE )=23.054     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1596.125        E(kin)=775.862       temperature=967.612    |
 | Etotal =820.264    grad(E)=65.162     E(BOND)=234.409    E(ANGL)=430.444    |
 | E(IMPR)=76.979     E(VDW )=14.745     E(CDIH)=46.899     E(NOE )=16.788     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1589.619        E(kin)=845.148       temperature=1054.022   |
 | Etotal =744.471    grad(E)=60.314     E(BOND)=250.462    E(ANGL)=348.611    |
 | E(IMPR)=61.625     E(VDW )=15.011     E(CDIH)=55.200     E(NOE )=13.563     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1605.345        E(kin)=797.764       temperature=994.927    |
 | Etotal =807.582    grad(E)=64.516     E(BOND)=293.145    E(ANGL)=341.982    |
 | E(IMPR)=77.726     E(VDW )=14.624     E(CDIH)=58.731     E(NOE )=21.373     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1614.336        E(kin)=777.952       temperature=970.218    |
 | Etotal =836.384    grad(E)=65.469     E(BOND)=253.496    E(ANGL)=399.735    |
 | E(IMPR)=92.907     E(VDW )=15.474     E(CDIH)=57.848     E(NOE )=16.923     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1618.832        E(kin)=801.232       temperature=999.252    |
 | Etotal =817.600    grad(E)=63.621     E(BOND)=256.088    E(ANGL)=367.220    |
 | E(IMPR)=73.873     E(VDW )=15.778     E(CDIH)=81.352     E(NOE )=23.290     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1646.742        E(kin)=822.045       temperature=1025.210   |
 | Etotal =824.696    grad(E)=62.226     E(BOND)=264.545    E(ANGL)=359.556    |
 | E(IMPR)=79.217     E(VDW )=14.975     E(CDIH)=89.005     E(NOE )=17.399     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1622.370        E(kin)=788.424       temperature=983.279    |
 | Etotal =833.946    grad(E)=64.610     E(BOND)=269.164    E(ANGL)=393.984    |
 | E(IMPR)=71.412     E(VDW )=15.865     E(CDIH)=70.120     E(NOE )=13.401     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1634.966        E(kin)=763.940       temperature=952.744    |
 | Etotal =871.026    grad(E)=67.258     E(BOND)=279.042    E(ANGL)=390.179    |
 | E(IMPR)=90.265     E(VDW )=15.403     E(CDIH)=74.983     E(NOE )=21.154     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1643.738        E(kin)=761.508       temperature=949.711    |
 | Etotal =882.229    grad(E)=66.778     E(BOND)=304.426    E(ANGL)=392.081    |
 | E(IMPR)=95.505     E(VDW )=14.315     E(CDIH)=62.299     E(NOE )=13.603     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1641.862        E(kin)=832.904       temperature=1038.751   |
 | Etotal =808.958    grad(E)=66.696     E(BOND)=275.067    E(ANGL)=359.816    |
 | E(IMPR)=80.018     E(VDW )=16.044     E(CDIH)=57.479     E(NOE )=20.534     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1593.646        E(kin)=809.502       temperature=1009.566   |
 | Etotal =784.144    grad(E)=61.959     E(BOND)=249.036    E(ANGL)=371.585    |
 | E(IMPR)=78.200     E(VDW )=14.220     E(CDIH)=52.847     E(NOE )=18.257     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1598.064        E(kin)=810.188       temperature=1010.422   |
 | Etotal =787.875    grad(E)=63.274     E(BOND)=260.886    E(ANGL)=349.596    |
 | E(IMPR)=98.952     E(VDW )=15.297     E(CDIH)=48.637     E(NOE )=14.507     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1596.554        E(kin)=837.536       temperature=1044.528   |
 | Etotal =759.018    grad(E)=65.345     E(BOND)=249.467    E(ANGL)=347.135    |
 | E(IMPR)=77.425     E(VDW )=17.041     E(CDIH)=48.750     E(NOE )=19.200     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1601.557        E(kin)=789.450       temperature=984.559    |
 | Etotal =812.106    grad(E)=68.040     E(BOND)=322.026    E(ANGL)=320.974    |
 | E(IMPR)=80.345     E(VDW )=17.006     E(CDIH)=55.495     E(NOE )=16.261     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1590.779        E(kin)=774.309       temperature=965.676    |
 | Etotal =816.470    grad(E)=65.935     E(BOND)=265.452    E(ANGL)=359.177    |
 | E(IMPR)=104.595    E(VDW )=16.770     E(CDIH)=52.436     E(NOE )=18.040     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1608.704        E(kin)=786.549       temperature=980.940    |
 | Etotal =822.156    grad(E)=67.898     E(BOND)=287.092    E(ANGL)=362.961    |
 | E(IMPR)=81.517     E(VDW )=17.149     E(CDIH)=43.891     E(NOE )=29.545     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1553.109        E(kin)=779.728       temperature=972.434    |
 | Etotal =773.380    grad(E)=64.644     E(BOND)=220.820    E(ANGL)=388.108    |
 | E(IMPR)=76.878     E(VDW )=17.217     E(CDIH)=49.188     E(NOE )=21.169     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1555.953        E(kin)=828.768       temperature=1033.594   |
 | Etotal =727.185    grad(E)=62.265     E(BOND)=251.357    E(ANGL)=331.557    |
 | E(IMPR)=76.837     E(VDW )=16.419     E(CDIH)=37.411     E(NOE )=13.604     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1560.758        E(kin)=788.676       temperature=983.593    |
 | Etotal =772.082    grad(E)=66.429     E(BOND)=265.570    E(ANGL)=361.955    |
 | E(IMPR)=77.865     E(VDW )=17.199     E(CDIH)=34.140     E(NOE )=15.353     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1570.752        E(kin)=822.725       temperature=1026.057   |
 | Etotal =748.027    grad(E)=62.590     E(BOND)=220.493    E(ANGL)=372.197    |
 | E(IMPR)=76.910     E(VDW )=17.359     E(CDIH)=39.733     E(NOE )=21.336     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1595.222        E(kin)=799.756       temperature=997.411    |
 | Etotal =795.466    grad(E)=66.832     E(BOND)=248.194    E(ANGL)=391.422    |
 | E(IMPR)=86.078     E(VDW )=18.143     E(CDIH)=43.092     E(NOE )=8.537      |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1555.896        E(kin)=779.499       temperature=972.149    |
 | Etotal =776.396    grad(E)=66.942     E(BOND)=235.243    E(ANGL)=388.950    |
 | E(IMPR)=76.631     E(VDW )=17.549     E(CDIH)=41.764     E(NOE )=16.259     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1592.568        E(kin)=780.674       temperature=973.614    |
 | Etotal =811.894    grad(E)=65.432     E(BOND)=270.264    E(ANGL)=379.266    |
 | E(IMPR)=72.231     E(VDW )=16.680     E(CDIH)=38.449     E(NOE )=35.004     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1593.978        E(kin)=832.247       temperature=1037.932   |
 | Etotal =761.731    grad(E)=62.879     E(BOND)=261.075    E(ANGL)=342.262    |
 | E(IMPR)=71.171     E(VDW )=17.000     E(CDIH)=45.330     E(NOE )=24.894     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1566.819        E(kin)=787.536       temperature=982.171    |
 | Etotal =779.283    grad(E)=68.033     E(BOND)=282.040    E(ANGL)=350.503    |
 | E(IMPR)=77.467     E(VDW )=18.340     E(CDIH)=39.671     E(NOE )=11.261     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1557.303        E(kin)=797.582       temperature=994.700    |
 | Etotal =759.721    grad(E)=66.273     E(BOND)=259.753    E(ANGL)=337.762    |
 | E(IMPR)=90.859     E(VDW )=18.461     E(CDIH)=39.215     E(NOE )=13.670     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1576.087        E(kin)=811.454       temperature=1012.000   |
 | Etotal =764.633    grad(E)=63.346     E(BOND)=257.369    E(ANGL)=352.534    |
 | E(IMPR)=73.105     E(VDW )=18.482     E(CDIH)=48.034     E(NOE )=15.109     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1579.791        E(kin)=818.815       temperature=1021.180   |
 | Etotal =760.977    grad(E)=64.145     E(BOND)=265.185    E(ANGL)=333.241    |
 | E(IMPR)=71.578     E(VDW )=20.754     E(CDIH)=48.663     E(NOE )=21.555     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1581.356        E(kin)=812.207       temperature=1012.939   |
 | Etotal =769.149    grad(E)=64.664     E(BOND)=257.295    E(ANGL)=340.719    |
 | E(IMPR)=75.496     E(VDW )=19.191     E(CDIH)=54.812     E(NOE )=21.636     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1581.430        E(kin)=826.090       temperature=1030.254   |
 | Etotal =755.340    grad(E)=63.018     E(BOND)=278.054    E(ANGL)=322.809    |
 | E(IMPR)=69.862     E(VDW )=21.772     E(CDIH)=47.227     E(NOE )=15.616     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1590.283        E(kin)=761.793       temperature=950.066    |
 | Etotal =828.491    grad(E)=67.909     E(BOND)=278.262    E(ANGL)=370.093    |
 | E(IMPR)=86.506     E(VDW )=23.156     E(CDIH)=38.346     E(NOE )=32.128     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1582.833        E(kin)=837.951       temperature=1045.046   |
 | Etotal =744.882    grad(E)=61.740     E(BOND)=242.442    E(ANGL)=341.702    |
 | E(IMPR)=75.710     E(VDW )=26.327     E(CDIH)=33.319     E(NOE )=25.382     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1613.666        E(kin)=800.783       temperature=998.692    |
 | Etotal =812.883    grad(E)=65.684     E(BOND)=243.019    E(ANGL)=382.214    |
 | E(IMPR)=100.541    E(VDW )=26.088     E(CDIH)=27.213     E(NOE )=33.808     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1623.916        E(kin)=788.238       temperature=983.047    |
 | Etotal =835.678    grad(E)=67.880     E(BOND)=293.406    E(ANGL)=376.444    |
 | E(IMPR)=80.788     E(VDW )=25.899     E(CDIH)=36.114     E(NOE )=23.027     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1578.379        E(kin)=819.008       temperature=1021.422   |
 | Etotal =759.371    grad(E)=63.059     E(BOND)=264.550    E(ANGL)=337.161    |
 | E(IMPR)=77.498     E(VDW )=27.890     E(CDIH)=31.540     E(NOE )=20.732     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1572.461        E(kin)=799.675       temperature=997.311    |
 | Etotal =772.786    grad(E)=62.936     E(BOND)=235.050    E(ANGL)=393.160    |
 | E(IMPR)=67.921     E(VDW )=29.154     E(CDIH)=34.917     E(NOE )=12.584     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1588.557        E(kin)=792.901       temperature=988.862    |
 | Etotal =795.656    grad(E)=66.744     E(BOND)=305.180    E(ANGL)=331.498    |
 | E(IMPR)=72.868     E(VDW )=28.942     E(CDIH)=42.173     E(NOE )=14.994     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1589.182        E(kin)=764.485       temperature=953.423    |
 | Etotal =824.697    grad(E)=68.254     E(BOND)=268.192    E(ANGL)=378.358    |
 | E(IMPR)=82.875     E(VDW )=28.999     E(CDIH)=52.555     E(NOE )=13.719     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1632.222        E(kin)=748.267       temperature=933.197    |
 | Etotal =883.955    grad(E)=69.152     E(BOND)=284.605    E(ANGL)=413.396    |
 | E(IMPR)=76.144     E(VDW )=28.841     E(CDIH)=59.352     E(NOE )=21.617     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1642.403        E(kin)=779.057       temperature=971.597    |
 | Etotal =863.346    grad(E)=68.798     E(BOND)=294.144    E(ANGL)=387.179    |
 | E(IMPR)=91.899     E(VDW )=27.129     E(CDIH)=49.148     E(NOE )=13.846     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1610.112        E(kin)=748.716       temperature=933.758    |
 | Etotal =861.395    grad(E)=71.040     E(BOND)=273.410    E(ANGL)=419.427    |
 | E(IMPR)=86.407     E(VDW )=24.892     E(CDIH)=43.026     E(NOE )=14.233     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1577.091        E(kin)=783.290       temperature=976.876    |
 | Etotal =793.801    grad(E)=65.035     E(BOND)=253.640    E(ANGL)=373.287    |
 | E(IMPR)=81.361     E(VDW )=26.081     E(CDIH)=52.413     E(NOE )=7.019      |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1598.565        E(kin)=794.591       temperature=990.970    |
 | Etotal =803.974    grad(E)=64.874     E(BOND)=275.885    E(ANGL)=351.651    |
 | E(IMPR)=85.957     E(VDW )=25.849     E(CDIH)=53.428     E(NOE )=11.204     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1590.047        E(kin)=776.682       temperature=968.635    |
 | Etotal =813.365    grad(E)=66.286     E(BOND)=269.523    E(ANGL)=357.746    |
 | E(IMPR)=90.759     E(VDW )=24.708     E(CDIH)=54.114     E(NOE )=16.516     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1637.867        E(kin)=785.561       temperature=979.708    |
 | Etotal =852.306    grad(E)=68.698     E(BOND)=282.927    E(ANGL)=396.475    |
 | E(IMPR)=73.617     E(VDW )=26.505     E(CDIH)=50.723     E(NOE )=22.059     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1597.138        E(kin)=784.841       temperature=978.810    |
 | Etotal =812.297    grad(E)=65.259     E(BOND)=261.132    E(ANGL)=384.569    |
 | E(IMPR)=79.620     E(VDW )=26.051     E(CDIH)=40.231     E(NOE )=20.695     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1579.678        E(kin)=829.838       temperature=1034.928   |
 | Etotal =749.840    grad(E)=62.306     E(BOND)=232.390    E(ANGL)=364.862    |
 | E(IMPR)=58.018     E(VDW )=25.417     E(CDIH)=45.500     E(NOE )=23.653     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1598.733        E(kin)=789.972       temperature=985.210    |
 | Etotal =808.761    grad(E)=67.413     E(BOND)=287.269    E(ANGL)=369.985    |
 | E(IMPR)=66.098     E(VDW )=24.238     E(CDIH)=45.729     E(NOE )=15.442     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1608.417        E(kin)=825.965       temperature=1030.098   |
 | Etotal =782.452    grad(E)=63.185     E(BOND)=255.691    E(ANGL)=367.646    |
 | E(IMPR)=76.242     E(VDW )=25.185     E(CDIH)=45.157     E(NOE )=12.531     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1601.749        E(kin)=842.691       temperature=1050.958   |
 | Etotal =759.058    grad(E)=63.478     E(BOND)=246.230    E(ANGL)=347.308    |
 | E(IMPR)=80.116     E(VDW )=24.226     E(CDIH)=48.101     E(NOE )=13.078     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1598.139        E(kin)=816.260       temperature=1017.995   |
 | Etotal =781.879    grad(E)=64.826     E(BOND)=251.598    E(ANGL)=376.548    |
 | E(IMPR)=74.358     E(VDW )=23.980     E(CDIH)=38.831     E(NOE )=16.564     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1574.495        E(kin)=809.945       temperature=1010.118   |
 | Etotal =764.550    grad(E)=65.819     E(BOND)=271.754    E(ANGL)=343.607    |
 | E(IMPR)=82.137     E(VDW )=23.663     E(CDIH)=31.997     E(NOE )=11.394     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1576.980        E(kin)=838.313       temperature=1045.498   |
 | Etotal =738.667    grad(E)=65.245     E(BOND)=274.665    E(ANGL)=321.724    |
 | E(IMPR)=62.957     E(VDW )=20.440     E(CDIH)=30.424     E(NOE )=28.457     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1578.110        E(kin)=850.487       temperature=1060.680   |
 | Etotal =727.622    grad(E)=62.805     E(BOND)=236.669    E(ANGL)=342.281    |
 | E(IMPR)=74.975     E(VDW )=18.345     E(CDIH)=30.106     E(NOE )=25.247     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1588.191        E(kin)=807.285       temperature=1006.801   |
 | Etotal =780.906    grad(E)=68.448     E(BOND)=270.623    E(ANGL)=373.338    |
 | E(IMPR)=66.951     E(VDW )=16.873     E(CDIH)=31.090     E(NOE )=22.031     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1575.702        E(kin)=812.349       temperature=1013.117   |
 | Etotal =763.353    grad(E)=64.169     E(BOND)=257.275    E(ANGL)=346.367    |
 | E(IMPR)=81.570     E(VDW )=16.359     E(CDIH)=31.838     E(NOE )=29.944     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1567.577        E(kin)=811.187       temperature=1011.668   |
 | Etotal =756.390    grad(E)=65.835     E(BOND)=276.674    E(ANGL)=342.866    |
 | E(IMPR)=64.048     E(VDW )=17.358     E(CDIH)=32.318     E(NOE )=23.126     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1571.605        E(kin)=800.390       temperature=998.202    |
 | Etotal =771.214    grad(E)=65.330     E(BOND)=258.145    E(ANGL)=356.523    |
 | E(IMPR)=83.267     E(VDW )=19.282     E(CDIH)=40.776     E(NOE )=13.222     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1598.271        E(kin)=794.425       temperature=990.763    |
 | Etotal =803.846    grad(E)=66.342     E(BOND)=253.000    E(ANGL)=381.589    |
 | E(IMPR)=73.455     E(VDW )=22.340     E(CDIH)=51.022     E(NOE )=22.439     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1596.548        E(kin)=819.343       temperature=1021.839   |
 | Etotal =777.204    grad(E)=63.434     E(BOND)=269.427    E(ANGL)=351.939    |
 | E(IMPR)=83.553     E(VDW )=23.977     E(CDIH)=42.729     E(NOE )=5.580      |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1575.281        E(kin)=786.898       temperature=981.376    |
 | Etotal =788.383    grad(E)=66.859     E(BOND)=234.540    E(ANGL)=396.020    |
 | E(IMPR)=76.495     E(VDW )=23.839     E(CDIH)=41.449     E(NOE )=16.041     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1595.835        E(kin)=777.630       temperature=969.818    |
 | Etotal =818.205    grad(E)=67.346     E(BOND)=288.749    E(ANGL)=375.602    |
 | E(IMPR)=65.660     E(VDW )=21.627     E(CDIH)=37.938     E(NOE )=28.627     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1592.010        E(kin)=824.331       temperature=1028.060   |
 | Etotal =767.679    grad(E)=66.811     E(BOND)=252.085    E(ANGL)=360.078    |
 | E(IMPR)=81.553     E(VDW )=20.380     E(CDIH)=34.651     E(NOE )=18.932     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1565.389        E(kin)=784.314       temperature=978.153    |
 | Etotal =781.076    grad(E)=66.864     E(BOND)=282.163    E(ANGL)=350.549    |
 | E(IMPR)=64.097     E(VDW )=20.416     E(CDIH)=48.183     E(NOE )=15.668     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1604.584        E(kin)=787.354       temperature=981.944    |
 | Etotal =817.231    grad(E)=67.296     E(BOND)=280.837    E(ANGL)=364.046    |
 | E(IMPR)=76.032     E(VDW )=20.024     E(CDIH)=55.740     E(NOE )=20.551     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1603.456        E(kin)=778.828       temperature=971.311    |
 | Etotal =824.628    grad(E)=71.688     E(BOND)=290.550    E(ANGL)=385.788    |
 | E(IMPR)=64.267     E(VDW )=18.269     E(CDIH)=61.720     E(NOE )=4.034      |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1565.803        E(kin)=800.250       temperature=998.027    |
 | Etotal =765.553    grad(E)=65.189     E(BOND)=257.466    E(ANGL)=372.227    |
 | E(IMPR)=65.658     E(VDW )=17.465     E(CDIH)=38.860     E(NOE )=13.877     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1588.491        E(kin)=812.430       temperature=1013.218   |
 | Etotal =776.060    grad(E)=66.449     E(BOND)=267.048    E(ANGL)=351.479    |
 | E(IMPR)=80.917     E(VDW )=16.359     E(CDIH)=36.766     E(NOE )=23.491     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1607.306        E(kin)=830.864       temperature=1036.207   |
 | Etotal =776.442    grad(E)=66.136     E(BOND)=247.557    E(ANGL)=376.752    |
 | E(IMPR)=71.079     E(VDW )=18.189     E(CDIH)=40.602     E(NOE )=22.263     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1581.846        E(kin)=814.069       temperature=1015.262   |
 | Etotal =767.777    grad(E)=67.305     E(BOND)=265.461    E(ANGL)=350.307    |
 | E(IMPR)=70.648     E(VDW )=21.300     E(CDIH)=43.394     E(NOE )=16.667     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1600.212        E(kin)=767.162       temperature=956.762    |
 | Etotal =833.050    grad(E)=68.203     E(BOND)=282.782    E(ANGL)=400.146    |
 | E(IMPR)=73.360     E(VDW )=19.657     E(CDIH)=33.992     E(NOE )=23.114     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1596.190        E(kin)=831.571       temperature=1037.090   |
 | Etotal =764.619    grad(E)=65.339     E(BOND)=286.720    E(ANGL)=331.773    |
 | E(IMPR)=71.817     E(VDW )=20.579     E(CDIH)=37.478     E(NOE )=16.252     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1604.260        E(kin)=789.266       temperature=984.329    |
 | Etotal =814.994    grad(E)=69.925     E(BOND)=292.525    E(ANGL)=357.596    |
 | E(IMPR)=84.240     E(VDW )=20.783     E(CDIH)=39.788     E(NOE )=20.062     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1627.487        E(kin)=814.636       temperature=1015.969   |
 | Etotal =812.851    grad(E)=65.984     E(BOND)=296.281    E(ANGL)=353.086    |
 | E(IMPR)=64.762     E(VDW )=19.481     E(CDIH)=45.176     E(NOE )=34.064     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1638.790        E(kin)=755.189       temperature=941.829    |
 | Etotal =883.601    grad(E)=70.402     E(BOND)=304.353    E(ANGL)=415.502    |
 | E(IMPR)=86.651     E(VDW )=19.824     E(CDIH)=40.613     E(NOE )=16.659     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1611.472        E(kin)=807.139       temperature=1006.619   |
 | Etotal =804.333    grad(E)=66.710     E(BOND)=266.564    E(ANGL)=384.597    |
 | E(IMPR)=77.399     E(VDW )=19.239     E(CDIH)=32.984     E(NOE )=23.550     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1607.636        E(kin)=760.453       temperature=948.395    |
 | Etotal =847.183    grad(E)=69.791     E(BOND)=284.903    E(ANGL)=408.298    |
 | E(IMPR)=78.802     E(VDW )=21.464     E(CDIH)=35.568     E(NOE )=18.147     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1616.212        E(kin)=803.638       temperature=1002.253   |
 | Etotal =812.574    grad(E)=66.307     E(BOND)=274.201    E(ANGL)=368.718    |
 | E(IMPR)=94.921     E(VDW )=22.189     E(CDIH)=27.538     E(NOE )=25.007     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1625.506        E(kin)=780.166       temperature=972.979    |
 | Etotal =845.340    grad(E)=68.671     E(BOND)=316.466    E(ANGL)=364.331    |
 | E(IMPR)=100.208    E(VDW )=20.741     E(CDIH)=30.105     E(NOE )=13.490     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1606.339        E(kin)=822.284       temperature=1025.507   |
 | Etotal =784.055    grad(E)=66.114     E(BOND)=249.559    E(ANGL)=391.228    |
 | E(IMPR)=77.839     E(VDW )=19.955     E(CDIH)=25.104     E(NOE )=20.371     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1600.858        E(kin)=790.086       temperature=985.351    |
 | Etotal =810.772    grad(E)=66.771     E(BOND)=292.123    E(ANGL)=362.318    |
 | E(IMPR)=82.248     E(VDW )=20.544     E(CDIH)=26.574     E(NOE )=26.965     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1594.513        E(kin)=802.735       temperature=1001.126   |
 | Etotal =791.779    grad(E)=64.667     E(BOND)=263.607    E(ANGL)=377.566    |
 | E(IMPR)=77.614     E(VDW )=20.584     E(CDIH)=25.198     E(NOE )=27.209     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1589.260        E(kin)=788.307       temperature=983.132    |
 | Etotal =800.953    grad(E)=68.203     E(BOND)=255.812    E(ANGL)=394.614    |
 | E(IMPR)=86.213     E(VDW )=21.979     E(CDIH)=25.704     E(NOE )=16.631     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1606.563        E(kin)=832.100       temperature=1037.749   |
 | Etotal =774.463    grad(E)=64.116     E(BOND)=264.769    E(ANGL)=365.147    |
 | E(IMPR)=75.979     E(VDW )=22.197     E(CDIH)=35.990     E(NOE )=10.382     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1623.213        E(kin)=786.824       temperature=981.283    |
 | Etotal =836.389    grad(E)=67.912     E(BOND)=281.659    E(ANGL)=410.104    |
 | E(IMPR)=63.545     E(VDW )=20.324     E(CDIH)=49.086     E(NOE )=11.672     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1615.319        E(kin)=760.413       temperature=948.345    |
 | Etotal =854.906    grad(E)=69.744     E(BOND)=280.729    E(ANGL)=420.682    |
 | E(IMPR)=80.415     E(VDW )=19.486     E(CDIH)=41.249     E(NOE )=12.345     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1642.040        E(kin)=819.315       temperature=1021.804   |
 | Etotal =822.726    grad(E)=65.270     E(BOND)=292.238    E(ANGL)=359.367    |
 | E(IMPR)=96.494     E(VDW )=20.245     E(CDIH)=38.809     E(NOE )=15.571     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1621.536        E(kin)=837.975       temperature=1045.076   |
 | Etotal =783.561    grad(E)=62.732     E(BOND)=223.685    E(ANGL)=398.165    |
 | E(IMPR)=78.534     E(VDW )=20.884     E(CDIH)=42.569     E(NOE )=19.724     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1615.176        E(kin)=785.756       temperature=979.952    |
 | Etotal =829.420    grad(E)=68.255     E(BOND)=284.542    E(ANGL)=398.930    |
 | E(IMPR)=68.489     E(VDW )=20.831     E(CDIH)=37.584     E(NOE )=19.043     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1594.755        E(kin)=815.755       temperature=1017.364   |
 | Etotal =779.000    grad(E)=64.831     E(BOND)=233.458    E(ANGL)=389.083    |
 | E(IMPR)=77.476     E(VDW )=22.430     E(CDIH)=40.033     E(NOE )=16.520     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1580.545        E(kin)=806.635       temperature=1005.990   |
 | Etotal =773.910    grad(E)=63.908     E(BOND)=229.239    E(ANGL)=364.903    |
 | E(IMPR)=99.075     E(VDW )=23.092     E(CDIH)=37.689     E(NOE )=19.912     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1585.467        E(kin)=837.908       temperature=1044.992   |
 | Etotal =747.559    grad(E)=66.188     E(BOND)=265.081    E(ANGL)=331.953    |
 | E(IMPR)=63.930     E(VDW )=21.698     E(CDIH)=36.149     E(NOE )=28.747     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1608.828        E(kin)=799.360       temperature=996.917    |
 | Etotal =809.468    grad(E)=67.376     E(BOND)=274.922    E(ANGL)=348.231    |
 | E(IMPR)=93.971     E(VDW )=19.904     E(CDIH)=42.592     E(NOE )=29.847     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1587.826        E(kin)=852.655       temperature=1063.384   |
 | Etotal =735.171    grad(E)=61.703     E(BOND)=234.516    E(ANGL)=341.641    |
 | E(IMPR)=76.265     E(VDW )=20.247     E(CDIH)=46.495     E(NOE )=16.008     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1605.270        E(kin)=807.893       temperature=1007.560   |
 | Etotal =797.377    grad(E)=65.660     E(BOND)=291.807    E(ANGL)=331.358    |
 | E(IMPR)=101.830    E(VDW )=21.417     E(CDIH)=38.231     E(NOE )=12.734     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1592.018        E(kin)=806.385       temperature=1005.678   |
 | Etotal =785.634    grad(E)=62.069     E(BOND)=228.983    E(ANGL)=390.377    |
 | E(IMPR)=79.152     E(VDW )=20.800     E(CDIH)=37.764     E(NOE )=28.557     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1603.559        E(kin)=828.918       temperature=1033.780   |
 | Etotal =774.641    grad(E)=65.912     E(BOND)=271.485    E(ANGL)=341.728    |
 | E(IMPR)=76.871     E(VDW )=18.712     E(CDIH)=35.826     E(NOE )=30.019     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1586.665        E(kin)=790.581       temperature=985.969    |
 | Etotal =796.083    grad(E)=66.377     E(BOND)=250.440    E(ANGL)=376.902    |
 | E(IMPR)=91.413     E(VDW )=18.309     E(CDIH)=35.125     E(NOE )=23.895     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1608.708        E(kin)=778.678       temperature=971.124    |
 | Etotal =830.030    grad(E)=66.361     E(BOND)=296.298    E(ANGL)=357.178    |
 | E(IMPR)=94.399     E(VDW )=18.621     E(CDIH)=30.752     E(NOE )=32.782     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1602.895        E(kin)=796.099       temperature=992.850    |
 | Etotal =806.796    grad(E)=66.959     E(BOND)=254.143    E(ANGL)=391.602    |
 | E(IMPR)=89.318     E(VDW )=16.796     E(CDIH)=27.224     E(NOE )=27.714     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1581.608        E(kin)=775.448       temperature=967.095    |
 | Etotal =806.160    grad(E)=66.213     E(BOND)=245.410    E(ANGL)=405.595    |
 | E(IMPR)=76.681     E(VDW )=17.141     E(CDIH)=23.263     E(NOE )=38.070     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1612.302        E(kin)=804.497       temperature=1003.325   |
 | Etotal =807.805    grad(E)=66.040     E(BOND)=279.044    E(ANGL)=366.955    |
 | E(IMPR)=85.617     E(VDW )=18.316     E(CDIH)=33.000     E(NOE )=24.874     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1598.977        E(kin)=806.950       temperature=1006.384   |
 | Etotal =792.027    grad(E)=66.379     E(BOND)=261.042    E(ANGL)=371.734    |
 | E(IMPR)=84.095     E(VDW )=22.414     E(CDIH)=26.411     E(NOE )=26.331     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1580.634        E(kin)=781.303       temperature=974.398    |
 | Etotal =799.331    grad(E)=67.708     E(BOND)=250.632    E(ANGL)=378.302    |
 | E(IMPR)=95.936     E(VDW )=23.145     E(CDIH)=30.849     E(NOE )=20.467     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1557.017        E(kin)=800.711       temperature=998.603    |
 | Etotal =756.306    grad(E)=63.498     E(BOND)=237.636    E(ANGL)=372.493    |
 | E(IMPR)=73.239     E(VDW )=24.562     E(CDIH)=24.035     E(NOE )=24.341     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1595.680        E(kin)=807.506       temperature=1007.077   |
 | Etotal =788.174    grad(E)=65.451     E(BOND)=258.706    E(ANGL)=372.540    |
 | E(IMPR)=89.341     E(VDW )=24.237     E(CDIH)=24.107     E(NOE )=19.242     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1598.838        E(kin)=773.278       temperature=964.390    |
 | Etotal =825.560    grad(E)=69.288     E(BOND)=324.712    E(ANGL)=366.634    |
 | E(IMPR)=68.531     E(VDW )=22.099     E(CDIH)=25.048     E(NOE )=18.535     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1565.716        E(kin)=770.887       temperature=961.407    |
 | Etotal =794.830    grad(E)=68.292     E(BOND)=263.438    E(ANGL)=393.382    |
 | E(IMPR)=80.414     E(VDW )=19.131     E(CDIH)=22.449     E(NOE )=16.015     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1566.990        E(kin)=759.051       temperature=946.647    |
 | Etotal =807.939    grad(E)=67.023     E(BOND)=266.108    E(ANGL)=390.528    |
 | E(IMPR)=94.329     E(VDW )=17.043     E(CDIH)=16.631     E(NOE )=23.300     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1581.432        E(kin)=812.868       temperature=1013.764   |
 | Etotal =768.564    grad(E)=66.447     E(BOND)=281.886    E(ANGL)=345.535    |
 | E(IMPR)=83.943     E(VDW )=16.188     E(CDIH)=24.948     E(NOE )=16.063     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1581.335        E(kin)=797.598       temperature=994.720    |
 | Etotal =783.738    grad(E)=67.122     E(BOND)=244.253    E(ANGL)=402.128    |
 | E(IMPR)=72.691     E(VDW )=16.272     E(CDIH)=27.073     E(NOE )=21.321     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1558.085        E(kin)=831.029       temperature=1036.414   |
 | Etotal =727.056    grad(E)=65.993     E(BOND)=249.394    E(ANGL)=351.881    |
 | E(IMPR)=48.452     E(VDW )=17.114     E(CDIH)=34.600     E(NOE )=25.616     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1592.085        E(kin)=850.088       temperature=1060.182   |
 | Etotal =741.997    grad(E)=64.779     E(BOND)=240.690    E(ANGL)=374.441    |
 | E(IMPR)=55.310     E(VDW )=15.873     E(CDIH)=39.520     E(NOE )=16.164     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1597.327        E(kin)=777.051       temperature=969.095    |
 | Etotal =820.276    grad(E)=67.089     E(BOND)=307.864    E(ANGL)=357.748    |
 | E(IMPR)=78.285     E(VDW )=17.122     E(CDIH)=39.852     E(NOE )=19.406     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1614.231        E(kin)=758.821       temperature=946.359    |
 | Etotal =855.410    grad(E)=70.291     E(BOND)=270.386    E(ANGL)=417.761    |
 | E(IMPR)=77.870     E(VDW )=15.335     E(CDIH)=50.358     E(NOE )=23.700     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1605.101        E(kin)=814.739       temperature=1016.097   |
 | Etotal =790.362    grad(E)=66.457     E(BOND)=254.358    E(ANGL)=362.164    |
 | E(IMPR)=92.517     E(VDW )=16.030     E(CDIH)=44.759     E(NOE )=20.533     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1609.969        E(kin)=783.219       temperature=976.788    |
 | Etotal =826.750    grad(E)=68.354     E(BOND)=282.709    E(ANGL)=369.385    |
 | E(IMPR)=98.539     E(VDW )=17.639     E(CDIH)=39.265     E(NOE )=19.212     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1613.745        E(kin)=787.832       temperature=982.541    |
 | Etotal =825.913    grad(E)=69.188     E(BOND)=266.280    E(ANGL)=391.254    |
 | E(IMPR)=84.077     E(VDW )=20.321     E(CDIH)=49.440     E(NOE )=14.541     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1623.458        E(kin)=805.127       temperature=1004.109   |
 | Etotal =818.331    grad(E)=68.248     E(BOND)=240.940    E(ANGL)=385.764    |
 | E(IMPR)=87.382     E(VDW )=20.948     E(CDIH)=60.946     E(NOE )=22.351     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1644.181        E(kin)=819.156       temperature=1021.607   |
 | Etotal =825.025    grad(E)=67.432     E(BOND)=258.233    E(ANGL)=384.043    |
 | E(IMPR)=82.427     E(VDW )=22.326     E(CDIH)=60.482     E(NOE )=17.514     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1626.434        E(kin)=805.071       temperature=1004.040   |
 | Etotal =821.363    grad(E)=70.470     E(BOND)=291.701    E(ANGL)=358.719    |
 | E(IMPR)=71.502     E(VDW )=20.560     E(CDIH)=50.909     E(NOE )=27.971     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1596.723        E(kin)=757.825       temperature=945.118    |
 | Etotal =838.898    grad(E)=70.735     E(BOND)=289.180    E(ANGL)=376.594    |
 | E(IMPR)=84.040     E(VDW )=19.970     E(CDIH)=46.281     E(NOE )=22.833     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1617.061        E(kin)=829.200       temperature=1034.132   |
 | Etotal =787.861    grad(E)=68.129     E(BOND)=273.621    E(ANGL)=365.457    |
 | E(IMPR)=71.207     E(VDW )=20.437     E(CDIH)=47.565     E(NOE )=9.574      |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1615.853        E(kin)=792.912       temperature=988.876    |
 | Etotal =822.942    grad(E)=66.262     E(BOND)=274.742    E(ANGL)=385.456    |
 | E(IMPR)=70.514     E(VDW )=19.465     E(CDIH)=44.564     E(NOE )=28.199     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1612.829        E(kin)=799.064       temperature=996.548    |
 | Etotal =813.765    grad(E)=69.264     E(BOND)=285.154    E(ANGL)=367.768    |
 | E(IMPR)=77.034     E(VDW )=17.134     E(CDIH)=44.022     E(NOE )=22.653     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1627.789        E(kin)=800.944       temperature=998.893    |
 | Etotal =826.845    grad(E)=69.136     E(BOND)=297.968    E(ANGL)=378.151    |
 | E(IMPR)=72.115     E(VDW )=16.751     E(CDIH)=46.562     E(NOE )=15.299     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1606.643        E(kin)=824.747       temperature=1028.579   |
 | Etotal =781.895    grad(E)=68.262     E(BOND)=272.114    E(ANGL)=361.538    |
 | E(IMPR)=63.789     E(VDW )=16.403     E(CDIH)=45.949     E(NOE )=22.103     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1602.702        E(kin)=792.897       temperature=988.857    |
 | Etotal =809.805    grad(E)=69.434     E(BOND)=302.415    E(ANGL)=371.570    |
 | E(IMPR)=68.462     E(VDW )=15.725     E(CDIH)=34.402     E(NOE )=17.231     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1607.014        E(kin)=829.488       temperature=1034.492   |
 | Etotal =777.526    grad(E)=68.434     E(BOND)=259.700    E(ANGL)=363.867    |
 | E(IMPR)=63.402     E(VDW )=14.578     E(CDIH)=46.288     E(NOE )=29.691     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1585.216        E(kin)=788.869       temperature=983.834    |
 | Etotal =796.347    grad(E)=66.950     E(BOND)=256.532    E(ANGL)=387.696    |
 | E(IMPR)=76.100     E(VDW )=13.946     E(CDIH)=43.993     E(NOE )=18.080     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1642.426        E(kin)=805.756       temperature=1004.895   |
 | Etotal =836.669    grad(E)=64.110     E(BOND)=268.720    E(ANGL)=395.755    |
 | E(IMPR)=99.317     E(VDW )=16.252     E(CDIH)=43.627     E(NOE )=12.999     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1582.693        E(kin)=766.309       temperature=955.699    |
 | Etotal =816.383    grad(E)=67.485     E(BOND)=282.700    E(ANGL)=375.458    |
 | E(IMPR)=80.030     E(VDW )=18.305     E(CDIH)=47.310     E(NOE )=12.580     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1612.019        E(kin)=760.429       temperature=948.366    |
 | Etotal =851.590    grad(E)=69.123     E(BOND)=281.221    E(ANGL)=392.631    |
 | E(IMPR)=95.984     E(VDW )=20.060     E(CDIH)=40.643     E(NOE )=21.051     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1607.186        E(kin)=790.455       temperature=985.812    |
 | Etotal =816.731    grad(E)=69.610     E(BOND)=288.170    E(ANGL)=397.359    |
 | E(IMPR)=68.597     E(VDW )=20.437     E(CDIH)=27.748     E(NOE )=14.421     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1602.986        E(kin)=753.244       temperature=939.404    |
 | Etotal =849.742    grad(E)=72.351     E(BOND)=336.025    E(ANGL)=374.056    |
 | E(IMPR)=65.364     E(VDW )=20.024     E(CDIH)=33.647     E(NOE )=20.625     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1620.683        E(kin)=804.435       temperature=1003.247   |
 | Etotal =816.248    grad(E)=69.144     E(BOND)=273.006    E(ANGL)=365.299    |
 | E(IMPR)=97.045     E(VDW )=20.921     E(CDIH)=33.873     E(NOE )=26.104     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1614.044        E(kin)=786.434       temperature=980.798    |
 | Etotal =827.610    grad(E)=65.604     E(BOND)=253.199    E(ANGL)=399.287    |
 | E(IMPR)=85.328     E(VDW )=19.260     E(CDIH)=39.945     E(NOE )=30.590     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3022.951        E(kin)=763.062       temperature=951.649    |
 | Etotal =2259.889   grad(E)=162.082    E(BOND)=310.832    E(ANGL)=984.752    |
 | E(IMPR)=881.988    E(VDW )=18.937     E(CDIH)=34.712     E(NOE )=28.668     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1842.785        E(kin)=828.409       temperature=1033.146   |
 | Etotal =1014.377   grad(E)=107.672    E(BOND)=290.280    E(ANGL)=419.996    |
 | E(IMPR)=216.853    E(VDW )=19.185     E(CDIH)=47.914     E(NOE )=20.148     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1731.662        E(kin)=802.871       temperature=1001.297   |
 | Etotal =928.790    grad(E)=99.845     E(BOND)=271.212    E(ANGL)=394.633    |
 | E(IMPR)=185.907    E(VDW )=17.869     E(CDIH)=38.177     E(NOE )=20.991     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1728.564        E(kin)=817.870       temperature=1020.002   |
 | Etotal =910.694    grad(E)=89.703     E(BOND)=291.674    E(ANGL)=392.304    |
 | E(IMPR)=140.831    E(VDW )=15.766     E(CDIH)=43.965     E(NOE )=26.155     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1752.536        E(kin)=752.085       temperature=937.959    |
 | Etotal =1000.451   grad(E)=104.182    E(BOND)=337.957    E(ANGL)=453.276    |
 | E(IMPR)=131.254    E(VDW )=16.872     E(CDIH)=43.165     E(NOE )=17.928     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1737.602        E(kin)=765.758       temperature=955.011    |
 | Etotal =971.844    grad(E)=107.713    E(BOND)=303.319    E(ANGL)=431.109    |
 | E(IMPR)=152.058    E(VDW )=18.360     E(CDIH)=43.388     E(NOE )=23.610     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1740.253        E(kin)=763.028       temperature=951.607    |
 | Etotal =977.224    grad(E)=104.606    E(BOND)=307.788    E(ANGL)=410.417    |
 | E(IMPR)=181.925    E(VDW )=17.146     E(CDIH)=32.064     E(NOE )=27.886     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1710.247        E(kin)=789.424       temperature=984.526    |
 | Etotal =920.823    grad(E)=96.513     E(BOND)=348.616    E(ANGL)=415.768    |
 | E(IMPR)=87.826     E(VDW )=15.918     E(CDIH)=28.765     E(NOE )=23.930     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1707.306        E(kin)=783.136       temperature=976.684    |
 | Etotal =924.171    grad(E)=97.947     E(BOND)=310.389    E(ANGL)=439.971    |
 | E(IMPR)=114.492    E(VDW )=15.099     E(CDIH)=22.482     E(NOE )=21.738     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1704.919        E(kin)=800.220       temperature=997.990    |
 | Etotal =904.699    grad(E)=101.586    E(BOND)=303.643    E(ANGL)=398.736    |
 | E(IMPR)=133.782    E(VDW )=14.799     E(CDIH)=23.881     E(NOE )=29.858     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1702.589        E(kin)=765.057       temperature=954.137    |
 | Etotal =937.533    grad(E)=103.573    E(BOND)=346.364    E(ANGL)=383.699    |
 | E(IMPR)=141.223    E(VDW )=15.403     E(CDIH)=23.902     E(NOE )=26.940     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1685.458        E(kin)=774.445       temperature=965.845    |
 | Etotal =911.013    grad(E)=102.508    E(BOND)=274.160    E(ANGL)=443.026    |
 | E(IMPR)=126.363    E(VDW )=14.404     E(CDIH)=29.365     E(NOE )=23.695     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1688.539        E(kin)=763.632       temperature=952.360    |
 | Etotal =924.907    grad(E)=102.761    E(BOND)=329.635    E(ANGL)=395.975    |
 | E(IMPR)=132.492    E(VDW )=14.659     E(CDIH)=33.023     E(NOE )=19.123     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1703.436        E(kin)=855.036       temperature=1066.353   |
 | Etotal =848.401    grad(E)=92.341     E(BOND)=251.609    E(ANGL)=394.505    |
 | E(IMPR)=124.317    E(VDW )=14.945     E(CDIH)=38.876     E(NOE )=24.148     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1701.192        E(kin)=785.062       temperature=979.086    |
 | Etotal =916.130    grad(E)=98.144     E(BOND)=301.905    E(ANGL)=428.885    |
 | E(IMPR)=102.883    E(VDW )=17.997     E(CDIH)=41.182     E(NOE )=23.278     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1711.219        E(kin)=833.420       temperature=1039.395   |
 | Etotal =877.799    grad(E)=100.678    E(BOND)=246.666    E(ANGL)=400.789    |
 | E(IMPR)=152.061    E(VDW )=19.432     E(CDIH)=33.869     E(NOE )=24.983     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1719.329        E(kin)=803.630       temperature=1002.244   |
 | Etotal =915.699    grad(E)=99.636     E(BOND)=291.698    E(ANGL)=427.690    |
 | E(IMPR)=121.907    E(VDW )=19.395     E(CDIH)=34.963     E(NOE )=20.045     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1703.866        E(kin)=838.955       temperature=1046.298   |
 | Etotal =864.912    grad(E)=95.760     E(BOND)=278.070    E(ANGL)=382.898    |
 | E(IMPR)=126.751    E(VDW )=19.841     E(CDIH)=36.627     E(NOE )=20.726     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1700.224        E(kin)=791.656       temperature=987.310    |
 | Etotal =908.567    grad(E)=99.517     E(BOND)=280.585    E(ANGL)=423.967    |
 | E(IMPR)=130.217    E(VDW )=21.401     E(CDIH)=34.629     E(NOE )=17.769     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1713.683        E(kin)=810.596       temperature=1010.931   |
 | Etotal =903.087    grad(E)=96.079     E(BOND)=303.883    E(ANGL)=391.858    |
 | E(IMPR)=127.445    E(VDW )=21.524     E(CDIH)=38.005     E(NOE )=20.371     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1695.329        E(kin)=766.355       temperature=955.756    |
 | Etotal =928.974    grad(E)=103.048    E(BOND)=294.102    E(ANGL)=424.769    |
 | E(IMPR)=140.801    E(VDW )=18.333     E(CDIH)=29.347     E(NOE )=21.621     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1695.576        E(kin)=800.602       temperature=998.467    |
 | Etotal =894.974    grad(E)=98.206     E(BOND)=283.279    E(ANGL)=407.969    |
 | E(IMPR)=140.298    E(VDW )=17.394     E(CDIH)=28.155     E(NOE )=17.879     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1701.367        E(kin)=790.931       temperature=986.406    |
 | Etotal =910.436    grad(E)=100.754    E(BOND)=331.033    E(ANGL)=386.343    |
 | E(IMPR)=127.375    E(VDW )=16.987     E(CDIH)=33.477     E(NOE )=15.221     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1688.524        E(kin)=746.928       temperature=931.528    |
 | Etotal =941.596    grad(E)=101.623    E(BOND)=283.183    E(ANGL)=421.048    |
 | E(IMPR)=157.294    E(VDW )=20.706     E(CDIH)=38.362     E(NOE )=21.002     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1690.041        E(kin)=828.119       temperature=1032.784   |
 | Etotal =861.923    grad(E)=98.082     E(BOND)=278.388    E(ANGL)=384.650    |
 | E(IMPR)=128.725    E(VDW )=23.560     E(CDIH)=32.195     E(NOE )=14.405     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1710.002        E(kin)=792.890       temperature=988.849    |
 | Etotal =917.111    grad(E)=103.808    E(BOND)=294.788    E(ANGL)=411.642    |
 | E(IMPR)=139.664    E(VDW )=24.664     E(CDIH)=32.582     E(NOE )=13.772     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1705.427        E(kin)=806.362       temperature=1005.650   |
 | Etotal =899.064    grad(E)=95.892     E(BOND)=286.109    E(ANGL)=405.593    |
 | E(IMPR)=123.942    E(VDW )=27.380     E(CDIH)=33.531     E(NOE )=22.509     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1739.098        E(kin)=800.086       temperature=997.823    |
 | Etotal =939.012    grad(E)=104.007    E(BOND)=271.522    E(ANGL)=450.947    |
 | E(IMPR)=130.859    E(VDW )=26.688     E(CDIH)=36.772     E(NOE )=22.224     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1711.670        E(kin)=815.773       temperature=1017.387   |
 | Etotal =895.897    grad(E)=94.955     E(BOND)=291.612    E(ANGL)=368.148    |
 | E(IMPR)=158.700    E(VDW )=25.474     E(CDIH)=41.025     E(NOE )=10.939     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1714.116        E(kin)=878.930       temperature=1096.153   |
 | Etotal =835.186    grad(E)=94.655     E(BOND)=232.113    E(ANGL)=408.600    |
 | E(IMPR)=117.272    E(VDW )=22.792     E(CDIH)=37.595     E(NOE )=16.814     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1704.774        E(kin)=792.886       temperature=988.843    |
 | Etotal =911.888    grad(E)=101.776    E(BOND)=325.112    E(ANGL)=352.257    |
 | E(IMPR)=153.298    E(VDW )=19.836     E(CDIH)=37.454     E(NOE )=23.932     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1696.230        E(kin)=846.024       temperature=1055.114   |
 | Etotal =850.206    grad(E)=96.714     E(BOND)=266.289    E(ANGL)=394.430    |
 | E(IMPR)=122.303    E(VDW )=18.732     E(CDIH)=34.584     E(NOE )=13.868     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1714.372        E(kin)=753.571       temperature=939.812    |
 | Etotal =960.801    grad(E)=104.663    E(BOND)=292.967    E(ANGL)=437.963    |
 | E(IMPR)=153.693    E(VDW )=16.743     E(CDIH)=30.611     E(NOE )=28.824     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1702.746        E(kin)=764.915       temperature=953.960    |
 | Etotal =937.830    grad(E)=100.701    E(BOND)=317.293    E(ANGL)=396.899    |
 | E(IMPR)=142.436    E(VDW )=16.118     E(CDIH)=34.382     E(NOE )=30.702     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1680.315        E(kin)=805.916       temperature=1005.094   |
 | Etotal =874.400    grad(E)=96.572     E(BOND)=258.206    E(ANGL)=420.666    |
 | E(IMPR)=124.542    E(VDW )=15.909     E(CDIH)=36.955     E(NOE )=18.123     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1708.805        E(kin)=822.576       temperature=1025.871   |
 | Etotal =886.229    grad(E)=96.764     E(BOND)=261.141    E(ANGL)=435.557    |
 | E(IMPR)=110.786    E(VDW )=14.855     E(CDIH)=43.893     E(NOE )=19.998     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1724.852        E(kin)=820.425       temperature=1023.189   |
 | Etotal =904.427    grad(E)=97.982     E(BOND)=265.335    E(ANGL)=405.304    |
 | E(IMPR)=141.585    E(VDW )=14.736     E(CDIH)=58.492     E(NOE )=18.974     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1720.536        E(kin)=766.917       temperature=956.457    |
 | Etotal =953.619    grad(E)=99.626     E(BOND)=303.363    E(ANGL)=441.391    |
 | E(IMPR)=122.931    E(VDW )=14.716     E(CDIH)=52.800     E(NOE )=18.417     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1712.084        E(kin)=811.998       temperature=1012.679   |
 | Etotal =900.086    grad(E)=99.081     E(BOND)=309.528    E(ANGL)=369.774    |
 | E(IMPR)=137.637    E(VDW )=14.999     E(CDIH)=47.654     E(NOE )=20.494     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1709.588        E(kin)=805.919       temperature=1005.097   |
 | Etotal =903.669    grad(E)=97.079     E(BOND)=287.282    E(ANGL)=421.070    |
 | E(IMPR)=123.993    E(VDW )=15.746     E(CDIH)=42.337     E(NOE )=13.241     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1682.700        E(kin)=797.528       temperature=994.633    |
 | Etotal =885.172    grad(E)=96.975     E(BOND)=304.436    E(ANGL)=375.821    |
 | E(IMPR)=138.269    E(VDW )=15.236     E(CDIH)=33.665     E(NOE )=17.746     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1696.227        E(kin)=820.948       temperature=1023.841   |
 | Etotal =875.279    grad(E)=99.390     E(BOND)=269.725    E(ANGL)=403.281    |
 | E(IMPR)=127.249    E(VDW )=18.025     E(CDIH)=41.149     E(NOE )=15.849     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1708.238        E(kin)=814.119       temperature=1015.324   |
 | Etotal =894.119    grad(E)=103.170    E(BOND)=313.605    E(ANGL)=348.282    |
 | E(IMPR)=144.888    E(VDW )=17.492     E(CDIH)=53.794     E(NOE )=16.058     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1704.651        E(kin)=779.976       temperature=972.743    |
 | Etotal =924.675    grad(E)=105.955    E(BOND)=299.342    E(ANGL)=424.634    |
 | E(IMPR)=134.213    E(VDW )=15.689     E(CDIH)=35.624     E(NOE )=15.173     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1698.692        E(kin)=764.521       temperature=953.468    |
 | Etotal =934.172    grad(E)=106.672    E(BOND)=312.060    E(ANGL)=446.712    |
 | E(IMPR)=110.152    E(VDW )=16.059     E(CDIH)=39.128     E(NOE )=10.061     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1709.861        E(kin)=767.296       temperature=956.929    |
 | Etotal =942.565    grad(E)=103.951    E(BOND)=318.658    E(ANGL)=422.091    |
 | E(IMPR)=121.035    E(VDW )=18.049     E(CDIH)=42.771     E(NOE )=19.962     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1708.878        E(kin)=842.100       temperature=1050.221   |
 | Etotal =866.778    grad(E)=96.839     E(BOND)=309.233    E(ANGL)=363.024    |
 | E(IMPR)=111.989    E(VDW )=17.731     E(CDIH)=47.060     E(NOE )=17.742     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1707.329        E(kin)=849.913       temperature=1059.965   |
 | Etotal =857.416    grad(E)=95.334     E(BOND)=254.931    E(ANGL)=402.271    |
 | E(IMPR)=121.193    E(VDW )=16.017     E(CDIH)=38.596     E(NOE )=24.408     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1706.506        E(kin)=811.474       temperature=1012.026   |
 | Etotal =895.032    grad(E)=99.168     E(BOND)=294.540    E(ANGL)=418.599    |
 | E(IMPR)=107.539    E(VDW )=16.061     E(CDIH)=30.427     E(NOE )=27.866     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1722.333        E(kin)=819.294       temperature=1021.778   |
 | Etotal =903.039    grad(E)=100.791    E(BOND)=255.760    E(ANGL)=451.218    |
 | E(IMPR)=121.306    E(VDW )=16.472     E(CDIH)=31.517     E(NOE )=26.766     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1704.563        E(kin)=782.153       temperature=975.458    |
 | Etotal =922.409    grad(E)=98.496     E(BOND)=292.955    E(ANGL)=424.172    |
 | E(IMPR)=123.291    E(VDW )=15.258     E(CDIH)=39.405     E(NOE )=27.329     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1697.697        E(kin)=788.250       temperature=983.062    |
 | Etotal =909.447    grad(E)=98.550     E(BOND)=320.500    E(ANGL)=431.627    |
 | E(IMPR)=87.548     E(VDW )=15.089     E(CDIH)=31.344     E(NOE )=23.339     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1733.283        E(kin)=743.484       temperature=927.232    |
 | Etotal =989.799    grad(E)=102.368    E(BOND)=307.325    E(ANGL)=475.685    |
 | E(IMPR)=129.341    E(VDW )=14.102     E(CDIH)=38.112     E(NOE )=25.233     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1689.596        E(kin)=796.057       temperature=992.798    |
 | Etotal =893.539    grad(E)=96.267     E(BOND)=282.141    E(ANGL)=456.631    |
 | E(IMPR)=91.640     E(VDW )=14.460     E(CDIH)=33.965     E(NOE )=14.702     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1689.822        E(kin)=799.785       temperature=997.448    |
 | Etotal =890.037    grad(E)=97.303     E(BOND)=286.015    E(ANGL)=448.679    |
 | E(IMPR)=86.522     E(VDW )=14.254     E(CDIH)=38.485     E(NOE )=16.083     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1682.060        E(kin)=800.869       temperature=998.800    |
 | Etotal =881.191    grad(E)=95.246     E(BOND)=268.451    E(ANGL)=452.119    |
 | E(IMPR)=92.609     E(VDW )=15.932     E(CDIH)=30.929     E(NOE )=21.150     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1691.795        E(kin)=797.123       temperature=994.128    |
 | Etotal =894.672    grad(E)=95.947     E(BOND)=316.944    E(ANGL)=383.612    |
 | E(IMPR)=114.262    E(VDW )=17.725     E(CDIH)=24.200     E(NOE )=37.928     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1721.966        E(kin)=781.536       temperature=974.688    |
 | Etotal =940.431    grad(E)=98.560     E(BOND)=261.605    E(ANGL)=493.023    |
 | E(IMPR)=100.408    E(VDW )=20.579     E(CDIH)=33.221     E(NOE )=31.595     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1714.980        E(kin)=789.343       temperature=984.425    |
 | Etotal =925.637    grad(E)=100.689    E(BOND)=301.126    E(ANGL)=427.380    |
 | E(IMPR)=113.002    E(VDW )=20.899     E(CDIH)=37.300     E(NOE )=25.931     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1711.322        E(kin)=745.599       temperature=929.870    |
 | Etotal =965.722    grad(E)=100.166    E(BOND)=309.038    E(ANGL)=453.033    |
 | E(IMPR)=124.979    E(VDW )=22.149     E(CDIH)=34.824     E(NOE )=21.698     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1746.757        E(kin)=785.038       temperature=979.056    |
 | Etotal =961.720    grad(E)=99.153     E(BOND)=319.000    E(ANGL)=439.263    |
 | E(IMPR)=122.430    E(VDW )=21.902     E(CDIH)=39.968     E(NOE )=19.157     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1721.329        E(kin)=821.106       temperature=1024.038   |
 | Etotal =900.223    grad(E)=95.145     E(BOND)=295.549    E(ANGL)=443.745    |
 | E(IMPR)=87.138     E(VDW )=21.324     E(CDIH)=38.420     E(NOE )=14.048     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1706.964        E(kin)=759.090       temperature=946.696    |
 | Etotal =947.874    grad(E)=100.154    E(BOND)=328.413    E(ANGL)=418.531    |
 | E(IMPR)=128.255    E(VDW )=18.994     E(CDIH)=35.971     E(NOE )=17.708     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1734.336        E(kin)=836.294       temperature=1042.979   |
 | Etotal =898.042    grad(E)=101.368    E(BOND)=285.973    E(ANGL)=416.091    |
 | E(IMPR)=121.083    E(VDW )=18.897     E(CDIH)=38.488     E(NOE )=17.509     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1724.290        E(kin)=789.769       temperature=984.956    |
 | Etotal =934.521    grad(E)=100.340    E(BOND)=311.086    E(ANGL)=421.281    |
 | E(IMPR)=115.034    E(VDW )=21.351     E(CDIH)=39.250     E(NOE )=26.520     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1719.364        E(kin)=866.721       temperature=1080.927   |
 | Etotal =852.643    grad(E)=94.322     E(BOND)=272.979    E(ANGL)=396.171    |
 | E(IMPR)=104.186    E(VDW )=20.623     E(CDIH)=43.037     E(NOE )=15.647     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1719.912        E(kin)=797.565       temperature=994.680    |
 | Etotal =922.346    grad(E)=100.059    E(BOND)=315.378    E(ANGL)=414.767    |
 | E(IMPR)=113.710    E(VDW )=21.028     E(CDIH)=33.369     E(NOE )=24.095     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1698.032        E(kin)=828.428       temperature=1033.170   |
 | Etotal =869.603    grad(E)=96.523     E(BOND)=262.421    E(ANGL)=422.429    |
 | E(IMPR)=109.765    E(VDW )=19.875     E(CDIH)=38.114     E(NOE )=17.000     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1704.027        E(kin)=814.712       temperature=1016.064   |
 | Etotal =889.315    grad(E)=98.456     E(BOND)=281.193    E(ANGL)=433.128    |
 | E(IMPR)=98.465     E(VDW )=20.261     E(CDIH)=37.947     E(NOE )=18.322     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1704.992        E(kin)=810.949       temperature=1011.371   |
 | Etotal =894.042    grad(E)=98.766     E(BOND)=278.836    E(ANGL)=439.246    |
 | E(IMPR)=98.996     E(VDW )=21.706     E(CDIH)=36.575     E(NOE )=18.683     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1746.228        E(kin)=824.144       temperature=1027.827   |
 | Etotal =922.084    grad(E)=101.919    E(BOND)=304.554    E(ANGL)=432.053    |
 | E(IMPR)=110.676    E(VDW )=22.155     E(CDIH)=32.911     E(NOE )=19.735     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1735.853        E(kin)=815.057       temperature=1016.495   |
 | Etotal =920.796    grad(E)=102.776    E(BOND)=302.928    E(ANGL)=438.305    |
 | E(IMPR)=115.014    E(VDW )=21.909     E(CDIH)=25.992     E(NOE )=16.648     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1722.334        E(kin)=796.226       temperature=993.009    |
 | Etotal =926.107    grad(E)=99.748     E(BOND)=282.620    E(ANGL)=424.569    |
 | E(IMPR)=142.552    E(VDW )=22.375     E(CDIH)=30.541     E(NOE )=23.450     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1722.684        E(kin)=800.414       temperature=998.232    |
 | Etotal =922.270    grad(E)=98.886     E(BOND)=321.432    E(ANGL)=426.934    |
 | E(IMPR)=108.419    E(VDW )=22.268     E(CDIH)=26.804     E(NOE )=16.413     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1727.690        E(kin)=789.419       temperature=984.519    |
 | Etotal =938.271    grad(E)=106.490    E(BOND)=303.257    E(ANGL)=413.394    |
 | E(IMPR)=139.955    E(VDW )=21.855     E(CDIH)=28.272     E(NOE )=31.539     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1691.410        E(kin)=828.535       temperature=1033.303   |
 | Etotal =862.875    grad(E)=98.858     E(BOND)=280.907    E(ANGL)=412.608    |
 | E(IMPR)=101.637    E(VDW )=20.841     E(CDIH)=24.646     E(NOE )=22.236     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1688.137        E(kin)=819.342       temperature=1021.838   |
 | Etotal =868.794    grad(E)=95.975     E(BOND)=268.308    E(ANGL)=431.841    |
 | E(IMPR)=94.919     E(VDW )=19.761     E(CDIH)=33.724     E(NOE )=20.241     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1700.843        E(kin)=802.424       temperature=1000.738   |
 | Etotal =898.419    grad(E)=104.312    E(BOND)=292.339    E(ANGL)=425.818    |
 | E(IMPR)=102.285    E(VDW )=19.331     E(CDIH)=37.385     E(NOE )=21.260     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1717.768        E(kin)=839.068       temperature=1046.439   |
 | Etotal =878.701    grad(E)=97.322     E(BOND)=264.291    E(ANGL)=420.296    |
 | E(IMPR)=114.747    E(VDW )=17.987     E(CDIH)=41.960     E(NOE )=19.420     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1703.977        E(kin)=854.582       temperature=1065.788   |
 | Etotal =849.394    grad(E)=97.322     E(BOND)=285.469    E(ANGL)=385.204    |
 | E(IMPR)=103.956    E(VDW )=16.229     E(CDIH)=49.767     E(NOE )=8.769      |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1726.305        E(kin)=795.004       temperature=991.485    |
 | Etotal =931.302    grad(E)=99.938     E(BOND)=270.236    E(ANGL)=440.863    |
 | E(IMPR)=120.705    E(VDW )=17.277     E(CDIH)=57.157     E(NOE )=25.063     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1729.942        E(kin)=784.279       temperature=978.110    |
 | Etotal =945.663    grad(E)=102.152    E(BOND)=272.115    E(ANGL)=473.164    |
 | E(IMPR)=115.122    E(VDW )=16.246     E(CDIH)=50.123     E(NOE )=18.892     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1726.390        E(kin)=788.403       temperature=983.253    |
 | Etotal =937.987    grad(E)=100.089    E(BOND)=275.039    E(ANGL)=456.896    |
 | E(IMPR)=125.678    E(VDW )=16.727     E(CDIH)=42.911     E(NOE )=20.738     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1742.615        E(kin)=791.120       temperature=986.641    |
 | Etotal =951.495    grad(E)=103.404    E(BOND)=315.793    E(ANGL)=420.281    |
 | E(IMPR)=126.301    E(VDW )=20.367     E(CDIH)=44.812     E(NOE )=23.943     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1724.379        E(kin)=841.227       temperature=1049.132   |
 | Etotal =883.152    grad(E)=97.569     E(BOND)=275.527    E(ANGL)=381.603    |
 | E(IMPR)=139.535    E(VDW )=22.928     E(CDIH)=38.723     E(NOE )=24.836     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1732.249        E(kin)=795.372       temperature=991.944    |
 | Etotal =936.877    grad(E)=100.449    E(BOND)=313.190    E(ANGL)=432.773    |
 | E(IMPR)=105.660    E(VDW )=22.494     E(CDIH)=37.790     E(NOE )=24.969     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1728.257        E(kin)=793.373       temperature=989.451    |
 | Etotal =934.883    grad(E)=97.999     E(BOND)=322.153    E(ANGL)=411.670    |
 | E(IMPR)=111.710    E(VDW )=22.993     E(CDIH)=41.997     E(NOE )=24.360     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1717.130        E(kin)=782.788       temperature=976.250    |
 | Etotal =934.342    grad(E)=98.287     E(BOND)=261.641    E(ANGL)=470.607    |
 | E(IMPR)=121.879    E(VDW )=22.722     E(CDIH)=41.321     E(NOE )=16.171     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1727.159        E(kin)=826.402       temperature=1030.643   |
 | Etotal =900.757    grad(E)=96.757     E(BOND)=259.216    E(ANGL)=454.689    |
 | E(IMPR)=107.444    E(VDW )=20.882     E(CDIH)=39.424     E(NOE )=19.101     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1721.982        E(kin)=779.643       temperature=972.328    |
 | Etotal =942.339    grad(E)=100.889    E(BOND)=284.344    E(ANGL)=449.648    |
 | E(IMPR)=126.326    E(VDW )=20.541     E(CDIH)=40.104     E(NOE )=21.377     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1710.421        E(kin)=795.546       temperature=992.161    |
 | Etotal =914.875    grad(E)=101.912    E(BOND)=298.046    E(ANGL)=426.398    |
 | E(IMPR)=114.350    E(VDW )=19.681     E(CDIH)=35.121     E(NOE )=21.279     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1707.765        E(kin)=786.570       temperature=980.967    |
 | Etotal =921.194    grad(E)=102.460    E(BOND)=313.983    E(ANGL)=425.030    |
 | E(IMPR)=105.236    E(VDW )=17.688     E(CDIH)=34.292     E(NOE )=24.965     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1727.828        E(kin)=779.143       temperature=971.704    |
 | Etotal =948.685    grad(E)=100.176    E(BOND)=335.330    E(ANGL)=402.167    |
 | E(IMPR)=132.447    E(VDW )=16.278     E(CDIH)=35.308     E(NOE )=27.154     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1697.156        E(kin)=820.706       temperature=1023.539   |
 | Etotal =876.450    grad(E)=94.925     E(BOND)=292.677    E(ANGL)=405.257    |
 | E(IMPR)=105.720    E(VDW )=16.516     E(CDIH)=40.387     E(NOE )=15.894     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1705.737        E(kin)=782.980       temperature=976.490    |
 | Etotal =922.756    grad(E)=99.742     E(BOND)=295.606    E(ANGL)=443.684    |
 | E(IMPR)=121.510    E(VDW )=15.314     E(CDIH)=27.018     E(NOE )=19.624     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1718.615        E(kin)=815.748       temperature=1017.355   |
 | Etotal =902.867    grad(E)=98.469     E(BOND)=289.574    E(ANGL)=407.749    |
 | E(IMPR)=121.298    E(VDW )=15.058     E(CDIH)=33.869     E(NOE )=35.319     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1729.084        E(kin)=840.743       temperature=1048.528   |
 | Etotal =888.341    grad(E)=97.800     E(BOND)=271.563    E(ANGL)=412.784    |
 | E(IMPR)=130.685    E(VDW )=15.220     E(CDIH)=32.212     E(NOE )=25.879     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1705.817        E(kin)=763.312       temperature=951.961    |
 | Etotal =942.505    grad(E)=102.255    E(BOND)=280.920    E(ANGL)=480.640    |
 | E(IMPR)=110.296    E(VDW )=16.121     E(CDIH)=31.958     E(NOE )=22.570     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1715.837        E(kin)=796.477       temperature=993.322    |
 | Etotal =919.360    grad(E)=99.184     E(BOND)=281.062    E(ANGL)=450.303    |
 | E(IMPR)=124.266    E(VDW )=16.403     E(CDIH)=26.033     E(NOE )=21.294     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1694.782        E(kin)=814.750       temperature=1016.111   |
 | Etotal =880.032    grad(E)=95.722     E(BOND)=303.627    E(ANGL)=388.116    |
 | E(IMPR)=123.846    E(VDW )=16.716     E(CDIH)=29.175     E(NOE )=18.552     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1701.933        E(kin)=784.210       temperature=978.024    |
 | Etotal =917.723    grad(E)=99.131     E(BOND)=340.721    E(ANGL)=429.154    |
 | E(IMPR)=77.263     E(VDW )=16.686     E(CDIH)=29.720     E(NOE )=24.179     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1701.557        E(kin)=802.025       temperature=1000.241   |
 | Etotal =899.532    grad(E)=97.607     E(BOND)=293.375    E(ANGL)=423.921    |
 | E(IMPR)=121.230    E(VDW )=14.771     E(CDIH)=29.881     E(NOE )=16.354     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1687.299        E(kin)=803.880       temperature=1002.555   |
 | Etotal =883.418    grad(E)=94.340     E(BOND)=310.660    E(ANGL)=411.974    |
 | E(IMPR)=87.479     E(VDW )=14.089     E(CDIH)=30.819     E(NOE )=28.397     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1696.496        E(kin)=813.765       temperature=1014.883   |
 | Etotal =882.731    grad(E)=97.826     E(BOND)=311.080    E(ANGL)=406.433    |
 | E(IMPR)=98.518     E(VDW )=14.850     E(CDIH)=30.859     E(NOE )=20.991     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1685.633        E(kin)=819.574       temperature=1022.128   |
 | Etotal =866.059    grad(E)=97.610     E(BOND)=289.627    E(ANGL)=377.664    |
 | E(IMPR)=118.803    E(VDW )=13.924     E(CDIH)=31.357     E(NOE )=34.682     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1694.595        E(kin)=791.578       temperature=987.213    |
 | Etotal =903.016    grad(E)=97.373     E(BOND)=296.606    E(ANGL)=438.451    |
 | E(IMPR)=96.329     E(VDW )=15.019     E(CDIH)=30.049     E(NOE )=26.562     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1715.787        E(kin)=763.311       temperature=951.959    |
 | Etotal =952.477    grad(E)=103.452    E(BOND)=340.000    E(ANGL)=421.767    |
 | E(IMPR)=114.886    E(VDW )=16.127     E(CDIH)=37.541     E(NOE )=22.156     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1722.317        E(kin)=817.621       temperature=1019.692   |
 | Etotal =904.695    grad(E)=99.751     E(BOND)=323.872    E(ANGL)=378.988    |
 | E(IMPR)=117.802    E(VDW )=15.148     E(CDIH)=41.396     E(NOE )=27.489     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1738.464        E(kin)=830.213       temperature=1035.395   |
 | Etotal =908.251    grad(E)=100.065    E(BOND)=291.980    E(ANGL)=429.764    |
 | E(IMPR)=107.615    E(VDW )=14.519     E(CDIH)=37.692     E(NOE )=26.680     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1714.329        E(kin)=805.249       temperature=1004.262   |
 | Etotal =909.080    grad(E)=100.900    E(BOND)=321.011    E(ANGL)=402.276    |
 | E(IMPR)=114.253    E(VDW )=14.111     E(CDIH)=36.357     E(NOE )=21.072     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1706.119        E(kin)=824.602       temperature=1028.398   |
 | Etotal =881.517    grad(E)=100.640    E(BOND)=290.593    E(ANGL)=399.435    |
 | E(IMPR)=116.785    E(VDW )=13.173     E(CDIH)=39.884     E(NOE )=21.646     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1662.706        E(kin)=811.263       temperature=1011.763   |
 | Etotal =851.443    grad(E)=96.732     E(BOND)=248.528    E(ANGL)=436.166    |
 | E(IMPR)=103.129    E(VDW )=13.754     E(CDIH)=31.714     E(NOE )=18.152     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1675.613        E(kin)=774.414       temperature=965.806    |
 | Etotal =901.199    grad(E)=96.689     E(BOND)=298.186    E(ANGL)=440.170    |
 | E(IMPR)=101.552    E(VDW )=14.364     E(CDIH)=32.761     E(NOE )=14.165     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1691.260        E(kin)=829.221       temperature=1034.158   |
 | Etotal =862.040    grad(E)=95.164     E(BOND)=297.231    E(ANGL)=388.161    |
 | E(IMPR)=112.995    E(VDW )=15.031     E(CDIH)=27.889     E(NOE )=20.732     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1707.796        E(kin)=791.790       temperature=987.477    |
 | Etotal =916.006    grad(E)=100.559    E(BOND)=282.672    E(ANGL)=431.069    |
 | E(IMPR)=126.745    E(VDW )=15.536     E(CDIH)=33.117     E(NOE )=26.868     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1697.060        E(kin)=841.595       temperature=1049.591   |
 | Etotal =855.465    grad(E)=96.793     E(BOND)=267.732    E(ANGL)=398.027    |
 | E(IMPR)=107.582    E(VDW )=16.369     E(CDIH)=39.144     E(NOE )=26.612     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1695.972        E(kin)=820.715       temperature=1023.550   |
 | Etotal =875.258    grad(E)=97.967     E(BOND)=288.913    E(ANGL)=398.220    |
 | E(IMPR)=117.709    E(VDW )=16.723     E(CDIH)=38.260     E(NOE )=15.432     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1695.589        E(kin)=772.381       temperature=963.271    |
 | Etotal =923.207    grad(E)=101.698    E(BOND)=294.502    E(ANGL)=429.672    |
 | E(IMPR)=131.337    E(VDW )=17.160     E(CDIH)=34.491     E(NOE )=16.046     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1724.720        E(kin)=827.936       temperature=1032.557   |
 | Etotal =896.784    grad(E)=99.064     E(BOND)=304.850    E(ANGL)=415.561    |
 | E(IMPR)=101.628    E(VDW )=16.244     E(CDIH)=31.419     E(NOE )=27.082     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1684.512        E(kin)=772.653       temperature=963.610    |
 | Etotal =911.859    grad(E)=97.870     E(BOND)=288.197    E(ANGL)=387.971    |
 | E(IMPR)=163.547    E(VDW )=16.264     E(CDIH)=38.419     E(NOE )=17.461     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1710.489        E(kin)=794.495       temperature=990.850    |
 | Etotal =915.994    grad(E)=101.237    E(BOND)=266.192    E(ANGL)=472.698    |
 | E(IMPR)=103.922    E(VDW )=18.166     E(CDIH)=37.496     E(NOE )=17.520     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1726.299        E(kin)=793.881       temperature=990.084    |
 | Etotal =932.418    grad(E)=99.947     E(BOND)=317.390    E(ANGL)=429.274    |
 | E(IMPR)=110.289    E(VDW )=18.118     E(CDIH)=38.089     E(NOE )=19.258     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1712.976        E(kin)=827.772       temperature=1032.352   |
 | Etotal =885.204    grad(E)=98.942     E(BOND)=286.245    E(ANGL)=389.638    |
 | E(IMPR)=121.654    E(VDW )=19.081     E(CDIH)=42.075     E(NOE )=26.512     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1750.827        E(kin)=804.314       temperature=1003.096   |
 | Etotal =946.513    grad(E)=102.903    E(BOND)=330.009    E(ANGL)=392.496    |
 | E(IMPR)=132.818    E(VDW )=18.484     E(CDIH)=42.007     E(NOE )=30.700     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1702.927        E(kin)=777.524       temperature=969.685    |
 | Etotal =925.403    grad(E)=103.327    E(BOND)=314.863    E(ANGL)=410.648    |
 | E(IMPR)=115.252    E(VDW )=17.384     E(CDIH)=42.176     E(NOE )=25.080     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1705.301        E(kin)=826.772       temperature=1031.104   |
 | Etotal =878.529    grad(E)=94.775     E(BOND)=286.390    E(ANGL)=409.305    |
 | E(IMPR)=99.353     E(VDW )=18.212     E(CDIH)=44.703     E(NOE )=20.566     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1724.750        E(kin)=755.606       temperature=942.349    |
 | Etotal =969.144    grad(E)=102.781    E(BOND)=310.733    E(ANGL)=466.380    |
 | E(IMPR)=115.204    E(VDW )=17.841     E(CDIH)=39.429     E(NOE )=19.557     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1699.542        E(kin)=774.795       temperature=966.282    |
 | Etotal =924.747    grad(E)=99.250     E(BOND)=323.800    E(ANGL)=420.576    |
 | E(IMPR)=106.004    E(VDW )=18.363     E(CDIH)=33.034     E(NOE )=22.970     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1723.246        E(kin)=800.490       temperature=998.327    |
 | Etotal =922.756    grad(E)=99.305     E(BOND)=301.072    E(ANGL)=426.838    |
 | E(IMPR)=109.019    E(VDW )=17.189     E(CDIH)=36.521     E(NOE )=32.118     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1715.609        E(kin)=739.976       temperature=922.858    |
 | Etotal =975.633    grad(E)=103.783    E(BOND)=308.098    E(ANGL)=492.996    |
 | E(IMPR)=108.728    E(VDW )=18.442     E(CDIH)=30.900     E(NOE )=16.469     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1690.636        E(kin)=756.373       temperature=943.307    |
 | Etotal =934.263    grad(E)=99.269     E(BOND)=329.386    E(ANGL)=437.473    |
 | E(IMPR)=100.078    E(VDW )=18.951     E(CDIH)=31.128     E(NOE )=17.247     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1675.609        E(kin)=793.226       temperature=989.267    |
 | Etotal =882.383    grad(E)=96.105     E(BOND)=279.252    E(ANGL)=425.324    |
 | E(IMPR)=115.825    E(VDW )=19.069     E(CDIH)=25.516     E(NOE )=17.397     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1709.780        E(kin)=832.299       temperature=1037.997   |
 | Etotal =877.481    grad(E)=96.771     E(BOND)=310.469    E(ANGL)=418.970    |
 | E(IMPR)=78.249     E(VDW )=18.737     E(CDIH)=32.672     E(NOE )=18.384     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1689.796        E(kin)=794.420       temperature=990.757    |
 | Etotal =895.376    grad(E)=98.857     E(BOND)=287.154    E(ANGL)=453.641    |
 | E(IMPR)=84.472     E(VDW )=17.884     E(CDIH)=32.880     E(NOE )=19.346     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3040.110        E(kin)=800.108       temperature=997.851    |
 | Etotal =2240.002   grad(E)=115.851    E(BOND)=305.995    E(ANGL)=399.496    |
 | E(IMPR)=102.589    E(VDW )=11.736     E(CDIH)=1409.222   E(NOE )=10.964     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1613.264        E(kin)=804.454       temperature=1003.271   |
 | Etotal =808.809    grad(E)=76.657     E(BOND)=197.734    E(ANGL)=389.346    |
 | E(IMPR)=79.974     E(VDW )=13.387     E(CDIH)=43.706     E(NOE )=84.662     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05607     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1617.888        E(kin)=804.454       temperature=1003.271   |
 | Etotal =813.433    grad(E)=76.657     E(BOND)=197.734    E(ANGL)=389.346    |
 | E(IMPR)=79.974     E(VDW )=18.011     E(CDIH)=43.706     E(NOE )=84.662     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1530.659        E(kin)=742.564       temperature=926.084    |
 | Etotal =788.095    grad(E)=77.921     E(BOND)=189.110    E(ANGL)=351.648    |
 | E(IMPR)=107.192    E(VDW )=14.368     E(CDIH)=41.381     E(NOE )=84.396     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02898     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1535.368        E(kin)=742.564       temperature=926.084    |
 | Etotal =792.805    grad(E)=77.925     E(BOND)=189.110    E(ANGL)=351.648    |
 | E(IMPR)=107.192    E(VDW )=19.078     E(CDIH)=41.381     E(NOE )=84.396     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1428.291        E(kin)=662.657       temperature=826.430    |
 | Etotal =765.633    grad(E)=79.191     E(BOND)=225.236    E(ANGL)=322.989    |
 | E(IMPR)=96.726     E(VDW )=19.550     E(CDIH)=36.084     E(NOE )=65.048     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972270     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1434.861        E(kin)=662.657       temperature=826.430    |
 | Etotal =772.203    grad(E)=79.195     E(BOND)=225.236    E(ANGL)=322.989    |
 | E(IMPR)=96.726     E(VDW )=26.120     E(CDIH)=36.084     E(NOE )=65.048     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1353.462        E(kin)=611.424       temperature=762.534    |
 | Etotal =742.038    grad(E)=74.830     E(BOND)=208.941    E(ANGL)=333.996    |
 | E(IMPR)=75.605     E(VDW )=21.577     E(CDIH)=43.820     E(NOE )=58.099     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.953168     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1360.405        E(kin)=611.424       temperature=762.534    |
 | Etotal =748.981    grad(E)=74.833     E(BOND)=208.941    E(ANGL)=333.996    |
 | E(IMPR)=75.605     E(VDW )=28.520     E(CDIH)=43.820     E(NOE )=58.099     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1266.682        E(kin)=611.433       temperature=762.545    |
 | Etotal =655.249    grad(E)=72.458     E(BOND)=187.322    E(ANGL)=296.133    |
 | E(IMPR)=70.275     E(VDW )=33.596     E(CDIH)=16.570     E(NOE )=51.354     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01673     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1277.915        E(kin)=611.433       temperature=762.545    |
 | Etotal =666.483    grad(E)=72.458     E(BOND)=187.322    E(ANGL)=296.133    |
 | E(IMPR)=70.275     E(VDW )=44.830     E(CDIH)=16.570     E(NOE )=51.354     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1189.500        E(kin)=579.836       temperature=723.140    |
 | Etotal =609.663    grad(E)=72.488     E(BOND)=160.968    E(ANGL)=278.677    |
 | E(IMPR)=63.925     E(VDW )=29.772     E(CDIH)=13.694     E(NOE )=62.627     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03306     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1199.044        E(kin)=579.836       temperature=723.140    |
 | Etotal =619.207    grad(E)=72.489     E(BOND)=160.968    E(ANGL)=278.677    |
 | E(IMPR)=63.925     E(VDW )=39.317     E(CDIH)=13.694     E(NOE )=62.627     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1180.024        E(kin)=524.901       temperature=654.627    |
 | Etotal =655.123    grad(E)=73.765     E(BOND)=190.285    E(ANGL)=264.084    |
 | E(IMPR)=60.754     E(VDW )=42.196     E(CDIH)=36.375     E(NOE )=61.429     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00712     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1193.228        E(kin)=524.901       temperature=654.627    |
 | Etotal =668.327    grad(E)=73.778     E(BOND)=190.285    E(ANGL)=264.084    |
 | E(IMPR)=60.754     E(VDW )=55.400     E(CDIH)=36.375     E(NOE )=61.429     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1084.373        E(kin)=465.716       temperature=580.815    |
 | Etotal =618.657    grad(E)=74.953     E(BOND)=179.683    E(ANGL)=253.624    |
 | E(IMPR)=61.574     E(VDW )=30.957     E(CDIH)=14.908     E(NOE )=77.912     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968026     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1092.887        E(kin)=465.716       temperature=580.815    |
 | Etotal =627.171    grad(E)=74.957     E(BOND)=179.683    E(ANGL)=253.624    |
 | E(IMPR)=61.574     E(VDW )=39.471     E(CDIH)=14.908     E(NOE )=77.912     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1002.093        E(kin)=447.797       temperature=558.468    |
 | Etotal =554.296    grad(E)=70.183     E(BOND)=146.637    E(ANGL)=233.301    |
 | E(IMPR)=59.662     E(VDW )=39.958     E(CDIH)=22.010     E(NOE )=52.728     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01540     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1013.867        E(kin)=447.797       temperature=558.468    |
 | Etotal =566.070    grad(E)=70.187     E(BOND)=146.637    E(ANGL)=233.301    |
 | E(IMPR)=59.662     E(VDW )=51.732     E(CDIH)=22.010     E(NOE )=52.728     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=937.846         E(kin)=392.030       temperature=488.918    |
 | Etotal =545.816    grad(E)=70.344     E(BOND)=142.158    E(ANGL)=225.120    |
 | E(IMPR)=63.762     E(VDW )=37.022     E(CDIH)=20.312     E(NOE )=57.443     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977836     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=946.878         E(kin)=392.030       temperature=488.918    |
 | Etotal =554.848    grad(E)=70.334     E(BOND)=142.158    E(ANGL)=225.120    |
 | E(IMPR)=63.762     E(VDW )=46.055     E(CDIH)=20.312     E(NOE )=57.443     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=825.758         E(kin)=349.814       temperature=436.268    |
 | Etotal =475.944    grad(E)=63.024     E(BOND)=113.260    E(ANGL)=194.182    |
 | E(IMPR)=48.504     E(VDW )=33.780     E(CDIH)=21.662     E(NOE )=64.556     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969485     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=833.057         E(kin)=349.814       temperature=436.268    |
 | Etotal =483.243    grad(E)=63.051     E(BOND)=113.260    E(ANGL)=194.182    |
 | E(IMPR)=48.504     E(VDW )=41.079     E(CDIH)=21.662     E(NOE )=64.556     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=754.667         E(kin)=320.562       temperature=399.788    |
 | Etotal =434.105    grad(E)=61.210     E(BOND)=106.173    E(ANGL)=176.425    |
 | E(IMPR)=38.670     E(VDW )=33.198     E(CDIH)=24.122     E(NOE )=55.516     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999469     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=761.459         E(kin)=320.562       temperature=399.788    |
 | Etotal =440.897    grad(E)=61.231     E(BOND)=106.173    E(ANGL)=176.425    |
 | E(IMPR)=38.670     E(VDW )=39.990     E(CDIH)=24.122     E(NOE )=55.516     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=677.588         E(kin)=278.083       temperature=346.810    |
 | Etotal =399.505    grad(E)=59.320     E(BOND)=92.099     E(ANGL)=159.661    |
 | E(IMPR)=37.612     E(VDW )=28.222     E(CDIH)=21.004     E(NOE )=60.906     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990886     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=681.670         E(kin)=278.083       temperature=346.810    |
 | Etotal =403.587    grad(E)=59.352     E(BOND)=92.099     E(ANGL)=159.661    |
 | E(IMPR)=37.612     E(VDW )=32.304     E(CDIH)=21.004     E(NOE )=60.906     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=604.295         E(kin)=238.572       temperature=297.533    |
 | Etotal =365.723    grad(E)=55.876     E(BOND)=89.332     E(ANGL)=131.066    |
 | E(IMPR)=43.173     E(VDW )=19.980     E(CDIH)=11.016     E(NOE )=71.156     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991778     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=605.767         E(kin)=238.572       temperature=297.533    |
 | Etotal =367.195    grad(E)=55.905     E(BOND)=89.332     E(ANGL)=131.066    |
 | E(IMPR)=43.173     E(VDW )=21.453     E(CDIH)=11.016     E(NOE )=71.156     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=509.855         E(kin)=208.272       temperature=259.745    |
 | Etotal =301.584    grad(E)=50.091     E(BOND)=71.157     E(ANGL)=107.784    |
 | E(IMPR)=36.549     E(VDW )=14.755     E(CDIH)=6.622      E(NOE )=64.716     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03898     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=509.387         E(kin)=208.272       temperature=259.745    |
 | Etotal =301.115    grad(E)=50.129     E(BOND)=71.157     E(ANGL)=107.784    |
 | E(IMPR)=36.549     E(VDW )=14.286     E(CDIH)=6.622      E(NOE )=64.716     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=422.769         E(kin)=159.291       temperature=198.659    |
 | Etotal =263.478    grad(E)=42.713     E(BOND)=62.508     E(ANGL)=87.962     |
 | E(IMPR)=25.663     E(VDW )=11.050     E(CDIH)=19.197     E(NOE )=57.098     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993294     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=421.865         E(kin)=159.291       temperature=198.659    |
 | Etotal =262.574    grad(E)=42.702     E(BOND)=62.508     E(ANGL)=87.962     |
 | E(IMPR)=25.663     E(VDW )=10.146     E(CDIH)=19.197     E(NOE )=57.098     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=347.953         E(kin)=123.053       temperature=153.465    |
 | Etotal =224.900    grad(E)=38.583     E(BOND)=48.609     E(ANGL)=78.280     |
 | E(IMPR)=19.385     E(VDW )=7.471      E(CDIH)=12.049     E(NOE )=59.106     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02310     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=346.975         E(kin)=123.053       temperature=153.465    |
 | Etotal =223.922    grad(E)=38.585     E(BOND)=48.609     E(ANGL)=78.280     |
 | E(IMPR)=19.385     E(VDW )=6.493      E(CDIH)=12.049     E(NOE )=59.106     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=263.058         E(kin)=78.891        temperature=98.388     |
 | Etotal =184.168    grad(E)=32.101     E(BOND)=36.178     E(ANGL)=58.275     |
 | E(IMPR)=13.285     E(VDW )=5.004      E(CDIH)=10.311     E(NOE )=61.113     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983881     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =130.973    grad(E)=3.037      E(BOND)=4.779      E(ANGL)=22.215     |
 | E(IMPR)=5.166      E(VDW )=26.418     E(CDIH)=10.813     E(NOE )=61.580     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.594    grad(E)=1.773      E(BOND)=4.376      E(ANGL)=21.716     |
 | E(IMPR)=4.500      E(VDW )=22.665     E(CDIH)=10.326     E(NOE )=62.011     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =122.550    grad(E)=1.750      E(BOND)=4.194      E(ANGL)=20.733     |
 | E(IMPR)=3.867      E(VDW )=21.196     E(CDIH)=9.852      E(NOE )=62.708     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.468    grad(E)=1.323      E(BOND)=4.297      E(ANGL)=20.115     |
 | E(IMPR)=3.935      E(VDW )=19.787     E(CDIH)=8.918      E(NOE )=63.416     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.170    grad(E)=1.143      E(BOND)=4.070      E(ANGL)=19.447     |
 | E(IMPR)=3.708      E(VDW )=19.187     E(CDIH)=8.932      E(NOE )=63.827     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.164    grad(E)=0.798      E(BOND)=3.966      E(ANGL)=19.133     |
 | E(IMPR)=3.691      E(VDW )=18.135     E(CDIH)=9.040      E(NOE )=64.198     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.248    grad(E)=1.025      E(BOND)=3.884      E(ANGL)=19.000     |
 | E(IMPR)=3.592      E(VDW )=17.161     E(CDIH)=9.103      E(NOE )=64.509     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.480    grad(E)=0.634      E(BOND)=3.605      E(ANGL)=19.007     |
 | E(IMPR)=3.499      E(VDW )=17.032     E(CDIH)=8.970      E(NOE )=64.367     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.948    grad(E)=0.799      E(BOND)=3.694      E(ANGL)=18.940     |
 | E(IMPR)=3.656      E(VDW )=16.579     E(CDIH)=8.937      E(NOE )=64.142     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.443    grad(E)=0.690      E(BOND)=3.743      E(ANGL)=18.631     |
 | E(IMPR)=3.694      E(VDW )=16.757     E(CDIH)=8.751      E(NOE )=63.866     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.030    grad(E)=0.682      E(BOND)=3.801      E(ANGL)=18.708     |
 | E(IMPR)=3.790      E(VDW )=16.920     E(CDIH)=8.966      E(NOE )=62.844     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.687    grad(E)=0.536      E(BOND)=3.744      E(ANGL)=18.898     |
 | E(IMPR)=3.756      E(VDW )=16.402     E(CDIH)=9.454      E(NOE )=62.434     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.420    grad(E)=0.523      E(BOND)=3.708      E(ANGL)=18.778     |
 | E(IMPR)=3.693      E(VDW )=16.105     E(CDIH)=9.603      E(NOE )=62.533     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.206    grad(E)=0.529      E(BOND)=3.754      E(ANGL)=18.588     |
 | E(IMPR)=3.631      E(VDW )=16.064     E(CDIH)=9.423      E(NOE )=62.747     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.017    grad(E)=0.488      E(BOND)=3.692      E(ANGL)=18.392     |
 | E(IMPR)=3.592      E(VDW )=16.489     E(CDIH)=9.289      E(NOE )=62.562     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.805    grad(E)=0.400      E(BOND)=3.705      E(ANGL)=18.342     |
 | E(IMPR)=3.557      E(VDW )=16.814     E(CDIH)=9.144      E(NOE )=62.243     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.624    grad(E)=0.413      E(BOND)=3.794      E(ANGL)=18.432     |
 | E(IMPR)=3.563      E(VDW )=16.782     E(CDIH)=9.280      E(NOE )=61.774     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.459    grad(E)=0.397      E(BOND)=3.682      E(ANGL)=18.716     |
 | E(IMPR)=3.510      E(VDW )=16.507     E(CDIH)=9.645      E(NOE )=61.398     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.302    grad(E)=0.452      E(BOND)=3.610      E(ANGL)=18.725     |
 | E(IMPR)=3.491      E(VDW )=16.382     E(CDIH)=9.837      E(NOE )=61.256     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.107    grad(E)=0.377      E(BOND)=3.604      E(ANGL)=18.521     |
 | E(IMPR)=3.518      E(VDW )=16.535     E(CDIH)=9.840      E(NOE )=61.090     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.907    grad(E)=0.495      E(BOND)=3.656      E(ANGL)=18.540     |
 | E(IMPR)=3.613      E(VDW )=16.746     E(CDIH)=9.943      E(NOE )=60.408     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.707    grad(E)=0.615      E(BOND)=3.561      E(ANGL)=18.476     |
 | E(IMPR)=3.582      E(VDW )=16.626     E(CDIH)=9.753      E(NOE )=60.709     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.427    grad(E)=0.853      E(BOND)=3.290      E(ANGL)=18.549     |
 | E(IMPR)=3.409      E(VDW )=16.548     E(CDIH)=9.179      E(NOE )=61.453     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.932    grad(E)=0.473      E(BOND)=3.249      E(ANGL)=18.723     |
 | E(IMPR)=3.493      E(VDW )=16.109     E(CDIH)=8.966      E(NOE )=61.392     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.709    grad(E)=0.437      E(BOND)=3.290      E(ANGL)=18.740     |
 | E(IMPR)=3.632      E(VDW )=16.188     E(CDIH)=9.535      E(NOE )=60.325     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.487    grad(E)=0.481      E(BOND)=3.655      E(ANGL)=18.597     |
 | E(IMPR)=3.692      E(VDW )=16.066     E(CDIH)=10.180     E(NOE )=59.298     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.295    grad(E)=0.572      E(BOND)=3.833      E(ANGL)=18.439     |
 | E(IMPR)=3.642      E(VDW )=16.120     E(CDIH)=10.356     E(NOE )=58.905     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.111    grad(E)=0.425      E(BOND)=3.754      E(ANGL)=18.648     |
 | E(IMPR)=3.525      E(VDW )=15.925     E(CDIH)=10.419     E(NOE )=58.842     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.947    grad(E)=0.427      E(BOND)=3.607      E(ANGL)=18.555     |
 | E(IMPR)=3.561      E(VDW )=15.785     E(CDIH)=10.475     E(NOE )=58.964     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.784    grad(E)=0.590      E(BOND)=3.449      E(ANGL)=18.458     |
 | E(IMPR)=3.500      E(VDW )=15.919     E(CDIH)=10.443     E(NOE )=59.014     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.636    grad(E)=0.420      E(BOND)=3.540      E(ANGL)=18.479     |
 | E(IMPR)=3.547      E(VDW )=16.065     E(CDIH)=10.476     E(NOE )=58.529     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.431    grad(E)=0.598      E(BOND)=3.675      E(ANGL)=18.363     |
 | E(IMPR)=3.578      E(VDW )=15.982     E(CDIH)=10.703     E(NOE )=58.129     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.155    grad(E)=0.499      E(BOND)=3.678      E(ANGL)=18.323     |
 | E(IMPR)=3.627      E(VDW )=15.576     E(CDIH)=10.606     E(NOE )=58.345     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.961    grad(E)=0.447      E(BOND)=3.670      E(ANGL)=18.274     |
 | E(IMPR)=3.601      E(VDW )=15.346     E(CDIH)=10.759     E(NOE )=58.311     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.828    grad(E)=0.351      E(BOND)=3.608      E(ANGL)=18.217     |
 | E(IMPR)=3.563      E(VDW )=15.324     E(CDIH)=10.862     E(NOE )=58.253     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.720    grad(E)=0.282      E(BOND)=3.681      E(ANGL)=18.067     |
 | E(IMPR)=3.575      E(VDW )=15.321     E(CDIH)=10.823     E(NOE )=58.252     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.660    grad(E)=0.243      E(BOND)=3.677      E(ANGL)=18.010     |
 | E(IMPR)=3.578      E(VDW )=15.354     E(CDIH)=10.752     E(NOE )=58.288     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.599    grad(E)=0.237      E(BOND)=3.603      E(ANGL)=18.003     |
 | E(IMPR)=3.545      E(VDW )=15.296     E(CDIH)=10.722     E(NOE )=58.430     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.518    grad(E)=0.326      E(BOND)=3.527      E(ANGL)=17.946     |
 | E(IMPR)=3.462      E(VDW )=15.258     E(CDIH)=10.667     E(NOE )=58.658     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.434    grad(E)=0.299      E(BOND)=3.482      E(ANGL)=17.935     |
 | E(IMPR)=3.383      E(VDW )=15.257     E(CDIH)=10.831     E(NOE )=58.546     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.099 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.099  E(NOE)=  42.461

 NOEPRI: RMS diff. =   0.085,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.085,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.849525E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.655  Energy=    0.009 C=    1.000 Equil=  -70.065 Delta=   -5.410
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.048  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.714
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.722
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.72173     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.357780E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.487
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.487248     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.394
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.394091     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_87.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_87.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    88.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.141663964E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.02456     -0.31419     -0.12441
         ang. mom. [amu A/ps]  : -20295.97846 -27387.41461 -11870.52288
         kin. ener. [Kcal/mol] :      3.69037
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1634.290        E(kin)=854.762       temperature=1066.012   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1937.118        E(kin)=802.544       temperature=1000.888   |
 | Etotal =1134.574   grad(E)=61.467     E(BOND)=251.833    E(ANGL)=346.215    |
 | E(IMPR)=87.085     E(VDW )=11.180     E(CDIH)=141.851    E(NOE )=296.409    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1871.745        E(kin)=803.638       temperature=1002.253   |
 | Etotal =1068.107   grad(E)=58.815     E(BOND)=236.617    E(ANGL)=349.548    |
 | E(IMPR)=78.204     E(VDW )=13.966     E(CDIH)=107.183    E(NOE )=282.588    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1745.169        E(kin)=823.725       temperature=1027.304   |
 | Etotal =921.444    grad(E)=55.753     E(BOND)=209.295    E(ANGL)=344.414    |
 | E(IMPR)=65.879     E(VDW )=16.374     E(CDIH)=95.693     E(NOE )=189.789    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1767.720        E(kin)=791.628       temperature=987.274    |
 | Etotal =976.093    grad(E)=60.109     E(BOND)=229.667    E(ANGL)=338.776    |
 | E(IMPR)=105.741    E(VDW )=16.728     E(CDIH)=106.348    E(NOE )=178.832    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1776.922        E(kin)=805.728       temperature=1004.859   |
 | Etotal =971.194    grad(E)=58.590     E(BOND)=232.471    E(ANGL)=365.884    |
 | E(IMPR)=109.081    E(VDW )=17.391     E(CDIH)=86.219     E(NOE )=160.147    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1730.066        E(kin)=798.864       temperature=996.299    |
 | Etotal =931.202    grad(E)=56.824     E(BOND)=207.154    E(ANGL)=361.823    |
 | E(IMPR)=101.046    E(VDW )=21.141     E(CDIH)=80.291     E(NOE )=159.746    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1704.406        E(kin)=788.687       temperature=983.607    |
 | Etotal =915.719    grad(E)=56.861     E(BOND)=170.155    E(ANGL)=408.714    |
 | E(IMPR)=78.216     E(VDW )=22.977     E(CDIH)=95.225     E(NOE )=140.432    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1737.703        E(kin)=822.752       temperature=1026.091   |
 | Etotal =914.951    grad(E)=58.653     E(BOND)=202.384    E(ANGL)=342.850    |
 | E(IMPR)=112.777    E(VDW )=18.536     E(CDIH)=103.473    E(NOE )=134.932    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1701.139        E(kin)=791.752       temperature=987.429    |
 | Etotal =909.387    grad(E)=54.275     E(BOND)=177.097    E(ANGL)=389.183    |
 | E(IMPR)=104.130    E(VDW )=17.769     E(CDIH)=85.223     E(NOE )=135.986    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1691.598        E(kin)=859.560       temperature=1071.996   |
 | Etotal =832.038    grad(E)=53.832     E(BOND)=183.183    E(ANGL)=298.743    |
 | E(IMPR)=112.388    E(VDW )=16.858     E(CDIH)=103.490    E(NOE )=117.376    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1673.592        E(kin)=824.978       temperature=1028.867   |
 | Etotal =848.614    grad(E)=53.567     E(BOND)=167.532    E(ANGL)=301.722    |
 | E(IMPR)=93.571     E(VDW )=18.551     E(CDIH)=130.736    E(NOE )=136.502    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1728.951        E(kin)=811.755       temperature=1012.376   |
 | Etotal =917.195    grad(E)=55.764     E(BOND)=228.645    E(ANGL)=359.576    |
 | E(IMPR)=73.943     E(VDW )=18.995     E(CDIH)=123.108    E(NOE )=112.928    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1619.531        E(kin)=851.175       temperature=1061.538   |
 | Etotal =768.357    grad(E)=54.581     E(BOND)=188.731    E(ANGL)=326.618    |
 | E(IMPR)=73.445     E(VDW )=14.606     E(CDIH)=75.421     E(NOE )=89.535     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1492.314        E(kin)=855.240       temperature=1066.608   |
 | Etotal =637.074    grad(E)=50.861     E(BOND)=162.056    E(ANGL)=298.776    |
 | E(IMPR)=76.241     E(VDW )=15.205     E(CDIH)=51.302     E(NOE )=33.494     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1493.922        E(kin)=758.387       temperature=945.818    |
 | Etotal =735.535    grad(E)=54.258     E(BOND)=185.239    E(ANGL)=355.813    |
 | E(IMPR)=84.817     E(VDW )=16.602     E(CDIH)=75.862     E(NOE )=17.203     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1475.313        E(kin)=828.502       temperature=1033.261   |
 | Etotal =646.812    grad(E)=51.780     E(BOND)=188.997    E(ANGL)=293.581    |
 | E(IMPR)=71.938     E(VDW )=15.690     E(CDIH)=54.293     E(NOE )=22.313     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1401.918        E(kin)=761.763       temperature=950.029    |
 | Etotal =640.154    grad(E)=51.161     E(BOND)=186.042    E(ANGL)=290.174    |
 | E(IMPR)=64.227     E(VDW )=16.493     E(CDIH)=52.296     E(NOE )=30.922     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1523.988        E(kin)=814.630       temperature=1015.961   |
 | Etotal =709.358    grad(E)=54.315     E(BOND)=188.109    E(ANGL)=305.687    |
 | E(IMPR)=73.891     E(VDW )=19.703     E(CDIH)=75.639     E(NOE )=46.329     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1496.194        E(kin)=790.361       temperature=985.694    |
 | Etotal =705.834    grad(E)=53.907     E(BOND)=190.182    E(ANGL)=350.959    |
 | E(IMPR)=72.950     E(VDW )=18.625     E(CDIH)=51.207     E(NOE )=21.911     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1533.200        E(kin)=782.092       temperature=975.381    |
 | Etotal =751.109    grad(E)=54.665     E(BOND)=198.642    E(ANGL)=337.342    |
 | E(IMPR)=91.381     E(VDW )=22.179     E(CDIH)=60.328     E(NOE )=41.237     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1497.163        E(kin)=832.619       temperature=1038.397   |
 | Etotal =664.544    grad(E)=52.636     E(BOND)=158.359    E(ANGL)=339.936    |
 | E(IMPR)=74.963     E(VDW )=23.364     E(CDIH)=56.331     E(NOE )=11.591     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1494.986        E(kin)=829.865       temperature=1034.962   |
 | Etotal =665.121    grad(E)=52.680     E(BOND)=160.982    E(ANGL)=282.535    |
 | E(IMPR)=87.337     E(VDW )=25.063     E(CDIH)=95.097     E(NOE )=14.106     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1565.084        E(kin)=797.541       temperature=994.649    |
 | Etotal =767.543    grad(E)=56.064     E(BOND)=192.467    E(ANGL)=324.390    |
 | E(IMPR)=106.953    E(VDW )=25.505     E(CDIH)=102.810    E(NOE )=15.417     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1538.322        E(kin)=805.428       temperature=1004.485   |
 | Etotal =732.895    grad(E)=54.357     E(BOND)=177.378    E(ANGL)=364.040    |
 | E(IMPR)=80.216     E(VDW )=24.544     E(CDIH)=73.909     E(NOE )=12.808     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1575.783        E(kin)=816.343       temperature=1018.097   |
 | Etotal =759.441    grad(E)=56.227     E(BOND)=171.794    E(ANGL)=359.596    |
 | E(IMPR)=86.457     E(VDW )=24.512     E(CDIH)=76.970     E(NOE )=40.112     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1548.140        E(kin)=802.813       temperature=1001.224   |
 | Etotal =745.327    grad(E)=54.741     E(BOND)=193.722    E(ANGL)=362.734    |
 | E(IMPR)=65.158     E(VDW )=24.709     E(CDIH)=90.033     E(NOE )=8.971      |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1538.491        E(kin)=782.258       temperature=975.589    |
 | Etotal =756.233    grad(E)=56.186     E(BOND)=203.663    E(ANGL)=350.244    |
 | E(IMPR)=82.888     E(VDW )=28.262     E(CDIH)=77.263     E(NOE )=13.913     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1564.754        E(kin)=814.622       temperature=1015.951   |
 | Etotal =750.132    grad(E)=56.524     E(BOND)=205.197    E(ANGL)=375.749    |
 | E(IMPR)=78.379     E(VDW )=28.058     E(CDIH)=42.082     E(NOE )=20.667     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1543.437        E(kin)=823.585       temperature=1027.129   |
 | Etotal =719.852    grad(E)=54.644     E(BOND)=179.578    E(ANGL)=365.948    |
 | E(IMPR)=75.838     E(VDW )=30.437     E(CDIH)=47.072     E(NOE )=20.979     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1578.014        E(kin)=812.812       temperature=1013.694   |
 | Etotal =765.202    grad(E)=56.454     E(BOND)=221.788    E(ANGL)=333.140    |
 | E(IMPR)=110.787    E(VDW )=32.825     E(CDIH)=51.866     E(NOE )=14.796     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1562.661        E(kin)=748.528       temperature=933.523    |
 | Etotal =814.133    grad(E)=55.109     E(BOND)=194.697    E(ANGL)=428.394    |
 | E(IMPR)=88.213     E(VDW )=32.040     E(CDIH)=46.222     E(NOE )=24.567     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1564.194        E(kin)=796.504       temperature=993.356    |
 | Etotal =767.690    grad(E)=54.833     E(BOND)=176.210    E(ANGL)=395.268    |
 | E(IMPR)=93.129     E(VDW )=35.350     E(CDIH)=48.378     E(NOE )=19.356     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1559.296        E(kin)=743.512       temperature=927.267    |
 | Etotal =815.784    grad(E)=56.438     E(BOND)=202.488    E(ANGL)=437.008    |
 | E(IMPR)=81.293     E(VDW )=38.613     E(CDIH)=31.603     E(NOE )=24.779     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1595.690        E(kin)=806.318       temperature=1005.595   |
 | Etotal =789.372    grad(E)=59.347     E(BOND)=248.512    E(ANGL)=333.325    |
 | E(IMPR)=83.203     E(VDW )=38.012     E(CDIH)=50.505     E(NOE )=35.814     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1580.266        E(kin)=782.225       temperature=975.548    |
 | Etotal =798.040    grad(E)=56.188     E(BOND)=225.701    E(ANGL)=364.295    |
 | E(IMPR)=75.449     E(VDW )=39.837     E(CDIH)=50.179     E(NOE )=42.579     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1620.705        E(kin)=810.190       temperature=1010.424   |
 | Etotal =810.515    grad(E)=59.155     E(BOND)=205.055    E(ANGL)=386.277    |
 | E(IMPR)=109.524    E(VDW )=42.835     E(CDIH)=33.260     E(NOE )=33.563     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1613.239        E(kin)=811.956       temperature=1012.627   |
 | Etotal =801.283    grad(E)=53.662     E(BOND)=199.392    E(ANGL)=389.133    |
 | E(IMPR)=102.746    E(VDW )=41.102     E(CDIH)=44.651     E(NOE )=24.258     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1617.633        E(kin)=771.421       temperature=962.073    |
 | Etotal =846.212    grad(E)=59.668     E(BOND)=232.251    E(ANGL)=390.284    |
 | E(IMPR)=98.737     E(VDW )=44.950     E(CDIH)=55.830     E(NOE )=24.159     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1608.866        E(kin)=810.497       temperature=1010.807   |
 | Etotal =798.370    grad(E)=58.664     E(BOND)=216.532    E(ANGL)=357.112    |
 | E(IMPR)=91.930     E(VDW )=47.446     E(CDIH)=62.650     E(NOE )=22.700     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1613.622        E(kin)=793.237       temperature=989.282    |
 | Etotal =820.385    grad(E)=57.000     E(BOND)=180.966    E(ANGL)=388.807    |
 | E(IMPR)=78.018     E(VDW )=46.844     E(CDIH)=86.142     E(NOE )=39.608     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1605.206        E(kin)=828.375       temperature=1033.104   |
 | Etotal =776.831    grad(E)=60.246     E(BOND)=222.199    E(ANGL)=351.910    |
 | E(IMPR)=72.648     E(VDW )=46.914     E(CDIH)=52.756     E(NOE )=30.405     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1552.157        E(kin)=808.163       temperature=1007.896   |
 | Etotal =743.994    grad(E)=60.382     E(BOND)=194.108    E(ANGL)=358.485    |
 | E(IMPR)=78.443     E(VDW )=46.396     E(CDIH)=42.143     E(NOE )=24.418     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1610.681        E(kin)=789.346       temperature=984.429    |
 | Etotal =821.335    grad(E)=60.129     E(BOND)=200.429    E(ANGL)=400.707    |
 | E(IMPR)=86.536     E(VDW )=50.394     E(CDIH)=51.373     E(NOE )=31.897     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1615.003        E(kin)=821.315       temperature=1024.299   |
 | Etotal =793.688    grad(E)=58.644     E(BOND)=226.936    E(ANGL)=324.491    |
 | E(IMPR)=94.166     E(VDW )=51.499     E(CDIH)=55.565     E(NOE )=41.032     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1623.746        E(kin)=832.140       temperature=1037.799   |
 | Etotal =791.606    grad(E)=60.455     E(BOND)=246.805    E(ANGL)=309.493    |
 | E(IMPR)=98.433     E(VDW )=54.738     E(CDIH)=51.946     E(NOE )=30.191     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1610.550        E(kin)=791.222       temperature=986.768    |
 | Etotal =819.328    grad(E)=60.074     E(BOND)=235.273    E(ANGL)=361.706    |
 | E(IMPR)=100.355    E(VDW )=55.875     E(CDIH)=35.070     E(NOE )=31.050     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1613.338        E(kin)=819.029       temperature=1021.448   |
 | Etotal =794.309    grad(E)=58.607     E(BOND)=216.493    E(ANGL)=372.842    |
 | E(IMPR)=91.260     E(VDW )=53.058     E(CDIH)=35.387     E(NOE )=25.269     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1598.355        E(kin)=817.035       temperature=1018.961   |
 | Etotal =781.320    grad(E)=61.088     E(BOND)=225.672    E(ANGL)=346.986    |
 | E(IMPR)=99.960     E(VDW )=52.508     E(CDIH)=28.765     E(NOE )=27.430     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1581.679        E(kin)=826.655       temperature=1030.959   |
 | Etotal =755.023    grad(E)=58.527     E(BOND)=240.339    E(ANGL)=325.799    |
 | E(IMPR)=76.872     E(VDW )=51.931     E(CDIH)=35.563     E(NOE )=24.519     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1590.205        E(kin)=837.649       temperature=1044.669   |
 | Etotal =752.556    grad(E)=57.024     E(BOND)=186.527    E(ANGL)=362.741    |
 | E(IMPR)=75.708     E(VDW )=55.921     E(CDIH)=38.186     E(NOE )=33.474     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1625.222        E(kin)=761.428       temperature=949.611    |
 | Etotal =863.794    grad(E)=62.788     E(BOND)=245.197    E(ANGL)=401.394    |
 | E(IMPR)=85.718     E(VDW )=60.704     E(CDIH)=32.717     E(NOE )=38.064     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1619.294        E(kin)=834.698       temperature=1040.990   |
 | Etotal =784.595    grad(E)=59.265     E(BOND)=219.315    E(ANGL)=381.771    |
 | E(IMPR)=74.724     E(VDW )=57.152     E(CDIH)=22.551     E(NOE )=29.083     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1641.356        E(kin)=803.479       temperature=1002.055   |
 | Etotal =837.877    grad(E)=63.731     E(BOND)=253.196    E(ANGL)=383.332    |
 | E(IMPR)=74.123     E(VDW )=49.066     E(CDIH)=22.364     E(NOE )=55.795     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1572.511        E(kin)=804.607       temperature=1003.461   |
 | Etotal =767.904    grad(E)=61.211     E(BOND)=244.660    E(ANGL)=350.832    |
 | E(IMPR)=71.164     E(VDW )=44.607     E(CDIH)=23.293     E(NOE )=33.348     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1575.550        E(kin)=787.036       temperature=981.548    |
 | Etotal =788.514    grad(E)=58.790     E(BOND)=225.462    E(ANGL)=388.447    |
 | E(IMPR)=86.893     E(VDW )=41.401     E(CDIH)=31.722     E(NOE )=14.589     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1604.923        E(kin)=801.844       temperature=1000.015   |
 | Etotal =803.080    grad(E)=61.044     E(BOND)=240.925    E(ANGL)=400.833    |
 | E(IMPR)=63.697     E(VDW )=39.161     E(CDIH)=44.808     E(NOE )=13.655     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1602.873        E(kin)=835.185       temperature=1041.596   |
 | Etotal =767.688    grad(E)=62.806     E(BOND)=260.333    E(ANGL)=338.220    |
 | E(IMPR)=76.788     E(VDW )=33.378     E(CDIH)=38.942     E(NOE )=20.027     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1564.823        E(kin)=829.475       temperature=1034.476   |
 | Etotal =735.348    grad(E)=59.582     E(BOND)=215.636    E(ANGL)=368.434    |
 | E(IMPR)=57.843     E(VDW )=30.636     E(CDIH)=33.731     E(NOE )=29.068     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1557.732        E(kin)=814.746       temperature=1016.106   |
 | Etotal =742.986    grad(E)=60.336     E(BOND)=248.620    E(ANGL)=332.344    |
 | E(IMPR)=72.009     E(VDW )=29.200     E(CDIH)=29.323     E(NOE )=31.490     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1582.654        E(kin)=806.995       temperature=1006.439   |
 | Etotal =775.660    grad(E)=62.928     E(BOND)=256.904    E(ANGL)=346.204    |
 | E(IMPR)=76.235     E(VDW )=28.061     E(CDIH)=32.742     E(NOE )=35.514     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1566.525        E(kin)=784.129       temperature=977.922    |
 | Etotal =782.396    grad(E)=63.049     E(BOND)=245.524    E(ANGL)=368.232    |
 | E(IMPR)=88.125     E(VDW )=26.806     E(CDIH)=26.560     E(NOE )=27.148     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1536.437        E(kin)=814.082       temperature=1015.278   |
 | Etotal =722.354    grad(E)=60.048     E(BOND)=230.585    E(ANGL)=354.799    |
 | E(IMPR)=69.950     E(VDW )=26.295     E(CDIH)=29.840     E(NOE )=10.886     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1542.072        E(kin)=831.297       temperature=1036.748   |
 | Etotal =710.775    grad(E)=59.285     E(BOND)=241.418    E(ANGL)=315.598    |
 | E(IMPR)=88.077     E(VDW )=23.772     E(CDIH)=32.551     E(NOE )=9.359      |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1548.228        E(kin)=825.278       temperature=1029.241   |
 | Etotal =722.950    grad(E)=61.171     E(BOND)=230.331    E(ANGL)=358.966    |
 | E(IMPR)=59.683     E(VDW )=22.846     E(CDIH)=29.309     E(NOE )=21.814     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1505.865        E(kin)=783.383       temperature=976.993    |
 | Etotal =722.482    grad(E)=61.634     E(BOND)=239.545    E(ANGL)=341.403    |
 | E(IMPR)=61.316     E(VDW )=24.367     E(CDIH)=30.916     E(NOE )=24.935     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1551.332        E(kin)=753.098       temperature=939.223    |
 | Etotal =798.233    grad(E)=64.674     E(BOND)=292.582    E(ANGL)=349.742    |
 | E(IMPR)=83.605     E(VDW )=26.465     E(CDIH)=28.763     E(NOE )=17.077     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1575.433        E(kin)=779.620       temperature=972.299    |
 | Etotal =795.812    grad(E)=64.060     E(BOND)=248.507    E(ANGL)=370.944    |
 | E(IMPR)=99.647     E(VDW )=24.684     E(CDIH)=30.049     E(NOE )=21.981     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1566.561        E(kin)=793.733       temperature=989.900    |
 | Etotal =772.828    grad(E)=61.786     E(BOND)=241.959    E(ANGL)=386.638    |
 | E(IMPR)=83.611     E(VDW )=23.909     E(CDIH)=26.755     E(NOE )=9.956      |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1543.105        E(kin)=789.038       temperature=984.044    |
 | Etotal =754.067    grad(E)=64.151     E(BOND)=280.605    E(ANGL)=336.021    |
 | E(IMPR)=79.263     E(VDW )=23.451     E(CDIH)=25.872     E(NOE )=8.855      |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1532.034        E(kin)=829.953       temperature=1035.071   |
 | Etotal =702.082    grad(E)=59.282     E(BOND)=238.401    E(ANGL)=320.534    |
 | E(IMPR)=78.330     E(VDW )=23.817     E(CDIH)=28.392     E(NOE )=12.607     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1533.047        E(kin)=786.788       temperature=981.238    |
 | Etotal =746.259    grad(E)=61.871     E(BOND)=238.989    E(ANGL)=353.739    |
 | E(IMPR)=82.716     E(VDW )=24.385     E(CDIH)=23.908     E(NOE )=22.522     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1547.564        E(kin)=835.597       temperature=1042.111   |
 | Etotal =711.967    grad(E)=62.301     E(BOND)=235.563    E(ANGL)=335.454    |
 | E(IMPR)=72.922     E(VDW )=24.924     E(CDIH)=24.436     E(NOE )=18.669     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1506.919        E(kin)=796.946       temperature=993.907    |
 | Etotal =709.973    grad(E)=61.596     E(BOND)=218.710    E(ANGL)=344.091    |
 | E(IMPR)=84.311     E(VDW )=21.645     E(CDIH)=27.596     E(NOE )=13.621     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1505.507        E(kin)=778.906       temperature=971.408    |
 | Etotal =726.601    grad(E)=60.922     E(BOND)=219.912    E(ANGL)=355.996    |
 | E(IMPR)=85.068     E(VDW )=19.666     E(CDIH)=30.396     E(NOE )=15.563     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1512.763        E(kin)=794.361       temperature=990.683    |
 | Etotal =718.403    grad(E)=60.882     E(BOND)=243.355    E(ANGL)=331.108    |
 | E(IMPR)=71.579     E(VDW )=18.857     E(CDIH)=30.690     E(NOE )=22.813     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1564.470        E(kin)=768.105       temperature=957.938    |
 | Etotal =796.365    grad(E)=65.226     E(BOND)=254.354    E(ANGL)=365.287    |
 | E(IMPR)=103.407    E(VDW )=22.075     E(CDIH)=29.778     E(NOE )=21.465     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1605.898        E(kin)=813.885       temperature=1015.033   |
 | Etotal =792.012    grad(E)=66.725     E(BOND)=290.497    E(ANGL)=347.702    |
 | E(IMPR)=74.668     E(VDW )=22.353     E(CDIH)=27.995     E(NOE )=28.798     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1611.923        E(kin)=831.045       temperature=1036.433   |
 | Etotal =780.878    grad(E)=61.422     E(BOND)=227.523    E(ANGL)=367.512    |
 | E(IMPR)=94.614     E(VDW )=22.696     E(CDIH)=36.436     E(NOE )=32.098     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1558.800        E(kin)=781.965       temperature=975.223    |
 | Etotal =776.835    grad(E)=65.461     E(BOND)=295.105    E(ANGL)=343.769    |
 | E(IMPR)=75.729     E(VDW )=21.427     E(CDIH)=25.251     E(NOE )=15.554     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1600.534        E(kin)=834.560       temperature=1040.817   |
 | Etotal =765.973    grad(E)=62.899     E(BOND)=258.240    E(ANGL)=372.935    |
 | E(IMPR)=61.355     E(VDW )=19.588     E(CDIH)=30.922     E(NOE )=22.932     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1582.346        E(kin)=774.682       temperature=966.140    |
 | Etotal =807.664    grad(E)=63.427     E(BOND)=242.547    E(ANGL)=387.232    |
 | E(IMPR)=88.341     E(VDW )=18.869     E(CDIH)=35.653     E(NOE )=35.022     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1575.819        E(kin)=843.701       temperature=1052.218   |
 | Etotal =732.118    grad(E)=63.483     E(BOND)=260.908    E(ANGL)=323.450    |
 | E(IMPR)=72.832     E(VDW )=17.833     E(CDIH)=35.479     E(NOE )=21.615     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1569.895        E(kin)=768.669       temperature=958.642    |
 | Etotal =801.226    grad(E)=65.816     E(BOND)=257.262    E(ANGL)=372.318    |
 | E(IMPR)=93.612     E(VDW )=21.298     E(CDIH)=43.374     E(NOE )=13.361     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1579.899        E(kin)=786.674       temperature=981.096    |
 | Etotal =793.225    grad(E)=63.747     E(BOND)=272.406    E(ANGL)=339.484    |
 | E(IMPR)=103.498    E(VDW )=22.754     E(CDIH)=32.176     E(NOE )=22.907     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1602.218        E(kin)=815.005       temperature=1016.429   |
 | Etotal =787.213    grad(E)=63.476     E(BOND)=238.039    E(ANGL)=386.845    |
 | E(IMPR)=79.830     E(VDW )=22.709     E(CDIH)=38.397     E(NOE )=21.393     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1585.504        E(kin)=800.522       temperature=998.367    |
 | Etotal =784.982    grad(E)=65.841     E(BOND)=269.997    E(ANGL)=352.379    |
 | E(IMPR)=87.865     E(VDW )=25.886     E(CDIH)=26.266     E(NOE )=22.589     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1582.798        E(kin)=865.268       temperature=1079.114   |
 | Etotal =717.530    grad(E)=62.663     E(BOND)=227.624    E(ANGL)=334.913    |
 | E(IMPR)=78.254     E(VDW )=27.534     E(CDIH)=28.504     E(NOE )=20.702     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1573.487        E(kin)=806.975       temperature=1006.414   |
 | Etotal =766.512    grad(E)=64.387     E(BOND)=257.491    E(ANGL)=358.955    |
 | E(IMPR)=85.474     E(VDW )=27.133     E(CDIH)=29.322     E(NOE )=8.137      |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1550.604        E(kin)=827.095       temperature=1031.508   |
 | Etotal =723.509    grad(E)=61.379     E(BOND)=233.822    E(ANGL)=333.547    |
 | E(IMPR)=72.965     E(VDW )=26.353     E(CDIH)=34.256     E(NOE )=22.566     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1559.129        E(kin)=774.221       temperature=965.566    |
 | Etotal =784.907    grad(E)=64.350     E(BOND)=261.088    E(ANGL)=358.281    |
 | E(IMPR)=81.373     E(VDW )=26.484     E(CDIH)=36.904     E(NOE )=20.778     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1574.367        E(kin)=808.444       temperature=1008.246   |
 | Etotal =765.923    grad(E)=66.385     E(BOND)=250.533    E(ANGL)=365.870    |
 | E(IMPR)=77.718     E(VDW )=27.739     E(CDIH)=25.997     E(NOE )=18.066     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1533.486        E(kin)=798.025       temperature=995.253    |
 | Etotal =735.461    grad(E)=62.562     E(BOND)=239.820    E(ANGL)=357.352    |
 | E(IMPR)=81.760     E(VDW )=29.493     E(CDIH)=19.645     E(NOE )=7.391      |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1570.640        E(kin)=757.062       temperature=944.165    |
 | Etotal =813.578    grad(E)=63.709     E(BOND)=250.445    E(ANGL)=380.092    |
 | E(IMPR)=110.439    E(VDW )=29.055     E(CDIH)=22.304     E(NOE )=21.242     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1560.616        E(kin)=804.229       temperature=1002.990   |
 | Etotal =756.387    grad(E)=62.112     E(BOND)=211.900    E(ANGL)=409.830    |
 | E(IMPR)=71.981     E(VDW )=25.850     E(CDIH)=21.599     E(NOE )=15.227     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1544.702        E(kin)=813.375       temperature=1014.396   |
 | Etotal =731.327    grad(E)=64.252     E(BOND)=244.186    E(ANGL)=338.228    |
 | E(IMPR)=84.546     E(VDW )=23.565     E(CDIH)=22.697     E(NOE )=18.105     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1569.544        E(kin)=804.785       temperature=1003.683   |
 | Etotal =764.759    grad(E)=65.305     E(BOND)=258.279    E(ANGL)=331.238    |
 | E(IMPR)=102.886    E(VDW )=21.841     E(CDIH)=30.438     E(NOE )=20.077     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1533.633        E(kin)=798.787       temperature=996.203    |
 | Etotal =734.846    grad(E)=65.854     E(BOND)=251.050    E(ANGL)=358.093    |
 | E(IMPR)=72.387     E(VDW )=21.607     E(CDIH)=12.583     E(NOE )=19.124     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1532.516        E(kin)=837.758       temperature=1044.805   |
 | Etotal =694.758    grad(E)=64.718     E(BOND)=248.312    E(ANGL)=315.238    |
 | E(IMPR)=78.125     E(VDW )=24.762     E(CDIH)=18.656     E(NOE )=9.664      |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1522.694        E(kin)=830.807       temperature=1036.137   |
 | Etotal =691.887    grad(E)=63.961     E(BOND)=243.603    E(ANGL)=316.938    |
 | E(IMPR)=67.825     E(VDW )=30.359     E(CDIH)=22.452     E(NOE )=10.709     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1536.375        E(kin)=784.187       temperature=977.995    |
 | Etotal =752.188    grad(E)=64.847     E(BOND)=241.453    E(ANGL)=362.716    |
 | E(IMPR)=83.155     E(VDW )=30.000     E(CDIH)=21.157     E(NOE )=13.707     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1549.704        E(kin)=811.121       temperature=1011.586   |
 | Etotal =738.583    grad(E)=65.011     E(BOND)=247.496    E(ANGL)=329.991    |
 | E(IMPR)=77.372     E(VDW )=27.774     E(CDIH)=34.402     E(NOE )=21.549     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1595.372        E(kin)=824.973       temperature=1028.861   |
 | Etotal =770.398    grad(E)=64.268     E(BOND)=282.572    E(ANGL)=304.573    |
 | E(IMPR)=97.958     E(VDW )=24.142     E(CDIH)=34.824     E(NOE )=26.330     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1553.333        E(kin)=827.503       temperature=1032.016   |
 | Etotal =725.830    grad(E)=62.116     E(BOND)=236.111    E(ANGL)=323.597    |
 | E(IMPR)=80.491     E(VDW )=23.385     E(CDIH)=31.171     E(NOE )=31.075     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1598.609        E(kin)=782.572       temperature=975.980    |
 | Etotal =816.037    grad(E)=65.644     E(BOND)=261.395    E(ANGL)=355.790    |
 | E(IMPR)=96.998     E(VDW )=25.065     E(CDIH)=42.475     E(NOE )=34.314     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1569.874        E(kin)=880.949       temperature=1098.671   |
 | Etotal =688.925    grad(E)=60.293     E(BOND)=224.411    E(ANGL)=310.831    |
 | E(IMPR)=57.646     E(VDW )=25.541     E(CDIH)=35.481     E(NOE )=35.015     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1606.091        E(kin)=768.691       temperature=958.669    |
 | Etotal =837.399    grad(E)=66.231     E(BOND)=284.161    E(ANGL)=381.419    |
 | E(IMPR)=75.797     E(VDW )=26.120     E(CDIH)=38.723     E(NOE )=31.180     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1604.072        E(kin)=788.902       temperature=983.874    |
 | Etotal =815.171    grad(E)=64.984     E(BOND)=241.604    E(ANGL)=410.452    |
 | E(IMPR)=70.603     E(VDW )=27.357     E(CDIH)=42.584     E(NOE )=22.569     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1614.662        E(kin)=785.980       temperature=980.231    |
 | Etotal =828.682    grad(E)=66.970     E(BOND)=262.325    E(ANGL)=389.483    |
 | E(IMPR)=90.539     E(VDW )=28.066     E(CDIH)=32.013     E(NOE )=26.256     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1610.249        E(kin)=793.611       temperature=989.748    |
 | Etotal =816.637    grad(E)=65.596     E(BOND)=224.998    E(ANGL)=402.107    |
 | E(IMPR)=88.791     E(VDW )=31.856     E(CDIH)=29.311     E(NOE )=39.574     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1604.285        E(kin)=801.215       temperature=999.231    |
 | Etotal =803.070    grad(E)=67.375     E(BOND)=306.665    E(ANGL)=340.688    |
 | E(IMPR)=77.736     E(VDW )=34.993     E(CDIH)=27.868     E(NOE )=15.121     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1606.455        E(kin)=821.968       temperature=1025.113   |
 | Etotal =784.486    grad(E)=62.832     E(BOND)=249.289    E(ANGL)=357.367    |
 | E(IMPR)=79.280     E(VDW )=37.436     E(CDIH)=31.115     E(NOE )=29.999     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1605.681        E(kin)=766.669       temperature=956.147    |
 | Etotal =839.012    grad(E)=65.619     E(BOND)=224.691    E(ANGL)=437.453    |
 | E(IMPR)=76.309     E(VDW )=39.107     E(CDIH)=28.374     E(NOE )=33.078     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1621.803        E(kin)=782.547       temperature=975.950    |
 | Etotal =839.256    grad(E)=66.293     E(BOND)=249.363    E(ANGL)=421.642    |
 | E(IMPR)=81.026     E(VDW )=36.186     E(CDIH)=32.480     E(NOE )=18.559     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1610.851        E(kin)=821.991       temperature=1025.142   |
 | Etotal =788.859    grad(E)=60.002     E(BOND)=243.710    E(ANGL)=359.011    |
 | E(IMPR)=79.024     E(VDW )=35.812     E(CDIH)=43.050     E(NOE )=28.253     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1618.416        E(kin)=805.678       temperature=1004.797   |
 | Etotal =812.738    grad(E)=64.410     E(BOND)=261.541    E(ANGL)=400.726    |
 | E(IMPR)=61.844     E(VDW )=32.833     E(CDIH)=40.929     E(NOE )=14.866     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1606.665        E(kin)=834.886       temperature=1041.223   |
 | Etotal =771.779    grad(E)=65.672     E(BOND)=250.677    E(ANGL)=361.458    |
 | E(IMPR)=76.106     E(VDW )=32.313     E(CDIH)=35.722     E(NOE )=15.504     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1594.865        E(kin)=771.674       temperature=962.389    |
 | Etotal =823.192    grad(E)=65.653     E(BOND)=252.189    E(ANGL)=380.797    |
 | E(IMPR)=96.800     E(VDW )=30.458     E(CDIH)=30.710     E(NOE )=32.238     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1604.669        E(kin)=798.581       temperature=995.947    |
 | Etotal =806.087    grad(E)=65.660     E(BOND)=267.208    E(ANGL)=382.951    |
 | E(IMPR)=79.821     E(VDW )=30.851     E(CDIH)=31.866     E(NOE )=13.389     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1592.829        E(kin)=807.152       temperature=1006.635   |
 | Etotal =785.677    grad(E)=67.429     E(BOND)=269.392    E(ANGL)=365.700    |
 | E(IMPR)=77.651     E(VDW )=27.493     E(CDIH)=33.166     E(NOE )=12.275     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1596.085        E(kin)=808.350       temperature=1008.130   |
 | Etotal =787.735    grad(E)=62.521     E(BOND)=255.349    E(ANGL)=376.964    |
 | E(IMPR)=78.892     E(VDW )=25.315     E(CDIH)=29.565     E(NOE )=21.649     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1558.589        E(kin)=805.482       temperature=1004.552   |
 | Etotal =753.107    grad(E)=65.154     E(BOND)=267.952    E(ANGL)=337.921    |
 | E(IMPR)=66.091     E(VDW )=26.093     E(CDIH)=35.127     E(NOE )=19.923     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1590.193        E(kin)=840.416       temperature=1048.120   |
 | Etotal =749.777    grad(E)=63.355     E(BOND)=228.956    E(ANGL)=373.515    |
 | E(IMPR)=70.905     E(VDW )=28.646     E(CDIH)=30.790     E(NOE )=16.965     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1545.085        E(kin)=783.340       temperature=976.938    |
 | Etotal =761.745    grad(E)=62.894     E(BOND)=251.625    E(ANGL)=384.897    |
 | E(IMPR)=51.457     E(VDW )=26.753     E(CDIH)=25.092     E(NOE )=21.921     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1622.798        E(kin)=823.269       temperature=1026.736   |
 | Etotal =799.529    grad(E)=64.908     E(BOND)=252.994    E(ANGL)=407.118    |
 | E(IMPR)=64.997     E(VDW )=23.892     E(CDIH)=30.898     E(NOE )=19.630     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1574.776        E(kin)=841.806       temperature=1049.854   |
 | Etotal =732.969    grad(E)=61.669     E(BOND)=240.480    E(ANGL)=358.550    |
 | E(IMPR)=72.475     E(VDW )=21.631     E(CDIH)=28.276     E(NOE )=11.558     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1603.803        E(kin)=827.521       temperature=1032.038   |
 | Etotal =776.282    grad(E)=62.606     E(BOND)=253.483    E(ANGL)=376.041    |
 | E(IMPR)=74.896     E(VDW )=20.039     E(CDIH)=34.971     E(NOE )=16.853     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1592.276        E(kin)=786.993       temperature=981.495    |
 | Etotal =805.283    grad(E)=65.506     E(BOND)=243.281    E(ANGL)=412.115    |
 | E(IMPR)=90.763     E(VDW )=22.265     E(CDIH)=22.998     E(NOE )=13.860     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1562.016        E(kin)=818.750       temperature=1021.100   |
 | Etotal =743.265    grad(E)=59.226     E(BOND)=204.376    E(ANGL)=378.831    |
 | E(IMPR)=91.729     E(VDW )=21.989     E(CDIH)=25.065     E(NOE )=21.274     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1588.480        E(kin)=790.799       temperature=986.241    |
 | Etotal =797.680    grad(E)=63.786     E(BOND)=256.788    E(ANGL)=397.204    |
 | E(IMPR)=80.362     E(VDW )=23.295     E(CDIH)=22.148     E(NOE )=17.882     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1584.295        E(kin)=799.776       temperature=997.436    |
 | Etotal =784.519    grad(E)=62.969     E(BOND)=255.300    E(ANGL)=383.529    |
 | E(IMPR)=85.305     E(VDW )=25.788     E(CDIH)=17.751     E(NOE )=16.845     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1571.592        E(kin)=843.291       temperature=1051.706   |
 | Etotal =728.301    grad(E)=59.718     E(BOND)=211.949    E(ANGL)=377.766    |
 | E(IMPR)=79.126     E(VDW )=27.934     E(CDIH)=21.079     E(NOE )=10.448     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1577.909        E(kin)=832.891       temperature=1038.736   |
 | Etotal =745.018    grad(E)=63.975     E(BOND)=239.535    E(ANGL)=362.313    |
 | E(IMPR)=64.390     E(VDW )=26.515     E(CDIH)=17.747     E(NOE )=34.518     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1567.376        E(kin)=789.878       temperature=985.092    |
 | Etotal =777.498    grad(E)=64.289     E(BOND)=288.438    E(ANGL)=353.935    |
 | E(IMPR)=66.463     E(VDW )=26.254     E(CDIH)=17.748     E(NOE )=24.659     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1575.875        E(kin)=718.145       temperature=895.631    |
 | Etotal =857.730    grad(E)=68.089     E(BOND)=282.831    E(ANGL)=423.816    |
 | E(IMPR)=71.594     E(VDW )=27.662     E(CDIH)=15.865     E(NOE )=35.962     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1559.844        E(kin)=795.049       temperature=991.542    |
 | Etotal =764.795    grad(E)=62.860     E(BOND)=278.817    E(ANGL)=361.681    |
 | E(IMPR)=67.100     E(VDW )=28.867     E(CDIH)=15.502     E(NOE )=12.827     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1582.760        E(kin)=784.458       temperature=978.332    |
 | Etotal =798.302    grad(E)=65.721     E(BOND)=294.706    E(ANGL)=371.887    |
 | E(IMPR)=76.302     E(VDW )=29.391     E(CDIH)=19.707     E(NOE )=6.310      |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1571.249        E(kin)=764.685       temperature=953.672    |
 | Etotal =806.565    grad(E)=65.249     E(BOND)=265.746    E(ANGL)=408.277    |
 | E(IMPR)=44.419     E(VDW )=27.276     E(CDIH)=22.292     E(NOE )=38.555     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1587.771        E(kin)=851.443       temperature=1061.873   |
 | Etotal =736.328    grad(E)=62.027     E(BOND)=233.389    E(ANGL)=360.744    |
 | E(IMPR)=72.468     E(VDW )=24.834     E(CDIH)=15.857     E(NOE )=29.038     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1568.612        E(kin)=746.244       temperature=930.674    |
 | Etotal =822.368    grad(E)=66.757     E(BOND)=263.509    E(ANGL)=421.220    |
 | E(IMPR)=79.084     E(VDW )=23.345     E(CDIH)=18.019     E(NOE )=17.191     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1573.099        E(kin)=768.477       temperature=958.402    |
 | Etotal =804.622    grad(E)=65.069     E(BOND)=265.885    E(ANGL)=370.994    |
 | E(IMPR)=91.495     E(VDW )=21.452     E(CDIH)=23.522     E(NOE )=31.274     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1599.035        E(kin)=843.166       temperature=1051.550   |
 | Etotal =755.869    grad(E)=64.432     E(BOND)=262.254    E(ANGL)=343.936    |
 | E(IMPR)=74.723     E(VDW )=23.072     E(CDIH)=21.704     E(NOE )=30.180     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1585.297        E(kin)=765.890       temperature=955.176    |
 | Etotal =819.407    grad(E)=65.082     E(BOND)=236.423    E(ANGL)=418.074    |
 | E(IMPR)=95.370     E(VDW )=25.022     E(CDIH)=27.002     E(NOE )=17.514     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1599.898        E(kin)=797.272       temperature=994.314    |
 | Etotal =802.626    grad(E)=66.289     E(BOND)=226.762    E(ANGL)=418.226    |
 | E(IMPR)=88.714     E(VDW )=25.820     E(CDIH)=26.408     E(NOE )=16.696     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1588.843        E(kin)=855.996       temperature=1067.551   |
 | Etotal =732.847    grad(E)=62.340     E(BOND)=241.109    E(ANGL)=359.194    |
 | E(IMPR)=56.812     E(VDW )=23.015     E(CDIH)=26.179     E(NOE )=26.537     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1585.842        E(kin)=763.086       temperature=951.679    |
 | Etotal =822.756    grad(E)=67.449     E(BOND)=256.167    E(ANGL)=416.968    |
 | E(IMPR)=83.849     E(VDW )=21.983     E(CDIH)=23.225     E(NOE )=20.563     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1582.429        E(kin)=783.045       temperature=976.571    |
 | Etotal =799.383    grad(E)=64.841     E(BOND)=266.478    E(ANGL)=396.843    |
 | E(IMPR)=73.420     E(VDW )=19.017     E(CDIH)=16.866     E(NOE )=26.761     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1577.396        E(kin)=825.511       temperature=1029.532   |
 | Etotal =751.885    grad(E)=64.769     E(BOND)=257.821    E(ANGL)=357.825    |
 | E(IMPR)=76.721     E(VDW )=18.981     E(CDIH)=15.549     E(NOE )=24.989     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1561.945        E(kin)=816.534       temperature=1018.336   |
 | Etotal =745.411    grad(E)=64.628     E(BOND)=233.226    E(ANGL)=385.987    |
 | E(IMPR)=75.637     E(VDW )=17.359     E(CDIH)=13.347     E(NOE )=19.855     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1566.921        E(kin)=800.762       temperature=998.666    |
 | Etotal =766.159    grad(E)=64.657     E(BOND)=262.921    E(ANGL)=361.585    |
 | E(IMPR)=70.742     E(VDW )=17.583     E(CDIH)=14.865     E(NOE )=38.463     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1574.622        E(kin)=803.907       temperature=1002.589   |
 | Etotal =770.715    grad(E)=65.039     E(BOND)=262.918    E(ANGL)=372.904    |
 | E(IMPR)=73.895     E(VDW )=17.372     E(CDIH)=20.631     E(NOE )=22.995     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1554.484        E(kin)=774.431       temperature=965.827    |
 | Etotal =780.054    grad(E)=65.401     E(BOND)=283.830    E(ANGL)=367.288    |
 | E(IMPR)=77.199     E(VDW )=17.387     E(CDIH)=19.834     E(NOE )=14.516     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1560.432        E(kin)=789.737       temperature=984.916    |
 | Etotal =770.695    grad(E)=66.425     E(BOND)=258.167    E(ANGL)=373.167    |
 | E(IMPR)=82.174     E(VDW )=16.020     E(CDIH)=18.015     E(NOE )=23.152     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1565.948        E(kin)=788.082       temperature=982.853    |
 | Etotal =777.866    grad(E)=63.353     E(BOND)=255.075    E(ANGL)=379.640    |
 | E(IMPR)=72.378     E(VDW )=16.805     E(CDIH)=15.539     E(NOE )=38.430     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1570.463        E(kin)=781.945       temperature=975.199    |
 | Etotal =788.518    grad(E)=64.528     E(BOND)=256.328    E(ANGL)=389.740    |
 | E(IMPR)=79.150     E(VDW )=17.847     E(CDIH)=24.253     E(NOE )=21.200     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1564.265        E(kin)=846.700       temperature=1055.957   |
 | Etotal =717.565    grad(E)=60.617     E(BOND)=240.125    E(ANGL)=348.390    |
 | E(IMPR)=79.331     E(VDW )=17.488     E(CDIH)=20.828     E(NOE )=11.403     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1587.358        E(kin)=806.633       temperature=1005.989   |
 | Etotal =780.725    grad(E)=63.731     E(BOND)=264.856    E(ANGL)=387.600    |
 | E(IMPR)=56.263     E(VDW )=14.888     E(CDIH)=33.807     E(NOE )=23.311     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1589.768        E(kin)=830.801       temperature=1036.129   |
 | Etotal =758.967    grad(E)=61.464     E(BOND)=241.255    E(ANGL)=357.533    |
 | E(IMPR)=83.156     E(VDW )=15.879     E(CDIH)=45.828     E(NOE )=15.317     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1623.068        E(kin)=802.847       temperature=1001.266   |
 | Etotal =820.221    grad(E)=67.374     E(BOND)=296.902    E(ANGL)=381.543    |
 | E(IMPR)=58.071     E(VDW )=16.341     E(CDIH)=39.783     E(NOE )=27.580     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1592.644        E(kin)=754.028       temperature=940.381    |
 | Etotal =838.616    grad(E)=67.011     E(BOND)=274.902    E(ANGL)=400.889    |
 | E(IMPR)=77.124     E(VDW )=17.449     E(CDIH)=36.793     E(NOE )=31.460     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1614.893        E(kin)=819.132       temperature=1021.576   |
 | Etotal =795.761    grad(E)=66.399     E(BOND)=272.295    E(ANGL)=367.554    |
 | E(IMPR)=84.076     E(VDW )=17.174     E(CDIH)=30.516     E(NOE )=24.146     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1593.224        E(kin)=758.124       temperature=945.490    |
 | Etotal =835.100    grad(E)=66.828     E(BOND)=274.603    E(ANGL)=401.528    |
 | E(IMPR)=88.473     E(VDW )=16.880     E(CDIH)=27.110     E(NOE )=26.507     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1609.983        E(kin)=796.506       temperature=993.359    |
 | Etotal =813.476    grad(E)=69.670     E(BOND)=278.193    E(ANGL)=375.348    |
 | E(IMPR)=95.864     E(VDW )=18.082     E(CDIH)=21.802     E(NOE )=24.188     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1564.482        E(kin)=770.916       temperature=961.444    |
 | Etotal =793.566    grad(E)=65.464     E(BOND)=258.257    E(ANGL)=397.775    |
 | E(IMPR)=88.837     E(VDW )=17.192     E(CDIH)=15.978     E(NOE )=15.527     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1549.997        E(kin)=818.354       temperature=1020.606   |
 | Etotal =731.643    grad(E)=64.372     E(BOND)=258.814    E(ANGL)=348.862    |
 | E(IMPR)=70.148     E(VDW )=17.509     E(CDIH)=18.556     E(NOE )=17.754     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1565.453        E(kin)=834.852       temperature=1041.181   |
 | Etotal =730.601    grad(E)=62.273     E(BOND)=248.688    E(ANGL)=334.076    |
 | E(IMPR)=93.271     E(VDW )=19.217     E(CDIH)=18.857     E(NOE )=16.492     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1568.367        E(kin)=793.179       temperature=989.209    |
 | Etotal =775.187    grad(E)=66.386     E(BOND)=280.569    E(ANGL)=367.487    |
 | E(IMPR)=59.017     E(VDW )=20.093     E(CDIH)=24.495     E(NOE )=23.527     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1573.065        E(kin)=782.095       temperature=975.386    |
 | Etotal =790.970    grad(E)=64.473     E(BOND)=245.201    E(ANGL)=405.650    |
 | E(IMPR)=77.708     E(VDW )=21.146     E(CDIH)=25.008     E(NOE )=16.256     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1567.751        E(kin)=794.556       temperature=990.926    |
 | Etotal =773.195    grad(E)=65.414     E(BOND)=283.879    E(ANGL)=350.787    |
 | E(IMPR)=73.526     E(VDW )=21.789     E(CDIH)=17.441     E(NOE )=25.773     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1596.174        E(kin)=771.286       temperature=961.905    |
 | Etotal =824.888    grad(E)=67.256     E(BOND)=286.305    E(ANGL)=392.223    |
 | E(IMPR)=79.487     E(VDW )=24.821     E(CDIH)=17.326     E(NOE )=24.726     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1571.136        E(kin)=783.859       temperature=977.585    |
 | Etotal =787.277    grad(E)=66.028     E(BOND)=263.684    E(ANGL)=372.875    |
 | E(IMPR)=90.258     E(VDW )=23.571     E(CDIH)=18.602     E(NOE )=18.286     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1603.524        E(kin)=791.397       temperature=986.986    |
 | Etotal =812.127    grad(E)=66.437     E(BOND)=302.382    E(ANGL)=361.249    |
 | E(IMPR)=96.851     E(VDW )=26.294     E(CDIH)=11.922     E(NOE )=13.430     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1612.760        E(kin)=757.909       temperature=945.222    |
 | Etotal =854.851    grad(E)=67.824     E(BOND)=311.413    E(ANGL)=407.557    |
 | E(IMPR)=71.355     E(VDW )=25.607     E(CDIH)=18.470     E(NOE )=20.449     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1612.580        E(kin)=857.065       temperature=1068.884   |
 | Etotal =755.515    grad(E)=65.177     E(BOND)=258.370    E(ANGL)=354.359    |
 | E(IMPR)=67.558     E(VDW )=25.605     E(CDIH)=19.737     E(NOE )=29.886     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1584.720        E(kin)=806.269       temperature=1005.534   |
 | Etotal =778.451    grad(E)=63.308     E(BOND)=262.999    E(ANGL)=364.111    |
 | E(IMPR)=91.090     E(VDW )=26.263     E(CDIH)=12.616     E(NOE )=21.373     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1563.568        E(kin)=819.538       temperature=1022.082   |
 | Etotal =744.030    grad(E)=63.280     E(BOND)=239.566    E(ANGL)=383.562    |
 | E(IMPR)=71.239     E(VDW )=25.465     E(CDIH)=12.114     E(NOE )=12.084     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1575.270        E(kin)=787.878       temperature=982.598    |
 | Etotal =787.392    grad(E)=66.490     E(BOND)=260.446    E(ANGL)=387.964    |
 | E(IMPR)=78.904     E(VDW )=25.563     E(CDIH)=15.884     E(NOE )=18.631     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1594.831        E(kin)=817.493       temperature=1019.532   |
 | Etotal =777.338    grad(E)=66.439     E(BOND)=269.279    E(ANGL)=335.517    |
 | E(IMPR)=100.934    E(VDW )=27.716     E(CDIH)=21.376     E(NOE )=22.515     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1585.537        E(kin)=777.396       temperature=969.526    |
 | Etotal =808.141    grad(E)=65.267     E(BOND)=251.536    E(ANGL)=395.260    |
 | E(IMPR)=88.804     E(VDW )=28.664     E(CDIH)=17.862     E(NOE )=26.013     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1590.221        E(kin)=789.481       temperature=984.598    |
 | Etotal =800.740    grad(E)=67.510     E(BOND)=307.867    E(ANGL)=345.362    |
 | E(IMPR)=71.008     E(VDW )=28.014     E(CDIH)=13.595     E(NOE )=34.893     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1597.419        E(kin)=808.301       temperature=1008.069   |
 | Etotal =789.118    grad(E)=64.864     E(BOND)=257.390    E(ANGL)=359.036    |
 | E(IMPR)=94.968     E(VDW )=27.410     E(CDIH)=21.041     E(NOE )=29.271     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1594.784        E(kin)=820.522       temperature=1023.310   |
 | Etotal =774.262    grad(E)=65.637     E(BOND)=245.499    E(ANGL)=390.381    |
 | E(IMPR)=71.371     E(VDW )=26.443     E(CDIH)=18.824     E(NOE )=21.744     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1581.477        E(kin)=812.054       temperature=1012.749   |
 | Etotal =769.423    grad(E)=65.530     E(BOND)=242.106    E(ANGL)=413.424    |
 | E(IMPR)=63.047     E(VDW )=25.373     E(CDIH)=10.072     E(NOE )=15.400     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1612.786        E(kin)=847.746       temperature=1057.261   |
 | Etotal =765.041    grad(E)=63.581     E(BOND)=251.004    E(ANGL)=382.748    |
 | E(IMPR)=71.673     E(VDW )=24.037     E(CDIH)=13.958     E(NOE )=21.621     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1588.946        E(kin)=829.349       temperature=1034.318   |
 | Etotal =759.597    grad(E)=66.029     E(BOND)=245.879    E(ANGL)=379.070    |
 | E(IMPR)=78.218     E(VDW )=23.296     E(CDIH)=17.596     E(NOE )=15.539     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1585.341        E(kin)=797.657       temperature=994.794    |
 | Etotal =787.684    grad(E)=64.131     E(BOND)=258.405    E(ANGL)=358.877    |
 | E(IMPR)=107.634    E(VDW )=18.422     E(CDIH)=25.314     E(NOE )=19.033     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1581.809        E(kin)=778.817       temperature=971.298    |
 | Etotal =802.992    grad(E)=68.522     E(BOND)=296.488    E(ANGL)=390.961    |
 | E(IMPR)=61.575     E(VDW )=17.009     E(CDIH)=26.145     E(NOE )=10.813     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1557.508        E(kin)=831.982       temperature=1037.602   |
 | Etotal =725.526    grad(E)=64.923     E(BOND)=262.802    E(ANGL)=339.209    |
 | E(IMPR)=62.927     E(VDW )=13.821     E(CDIH)=21.813     E(NOE )=24.954     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1599.365        E(kin)=781.911       temperature=975.156    |
 | Etotal =817.455    grad(E)=67.960     E(BOND)=282.736    E(ANGL)=383.951    |
 | E(IMPR)=76.836     E(VDW )=12.385     E(CDIH)=27.219     E(NOE )=34.327     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1617.091        E(kin)=805.568       temperature=1004.660   |
 | Etotal =811.524    grad(E)=68.185     E(BOND)=261.737    E(ANGL)=426.862    |
 | E(IMPR)=59.051     E(VDW )=13.130     E(CDIH)=28.411     E(NOE )=22.333     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1598.413        E(kin)=778.168       temperature=970.489    |
 | Etotal =820.245    grad(E)=69.740     E(BOND)=298.813    E(ANGL)=374.294    |
 | E(IMPR)=81.860     E(VDW )=12.290     E(CDIH)=15.385     E(NOE )=37.603     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1606.403        E(kin)=776.008       temperature=967.794    |
 | Etotal =830.395    grad(E)=66.941     E(BOND)=282.576    E(ANGL)=385.806    |
 | E(IMPR)=91.824     E(VDW )=12.251     E(CDIH)=24.502     E(NOE )=33.436     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1622.168        E(kin)=811.707       temperature=1012.315   |
 | Etotal =810.462    grad(E)=70.526     E(BOND)=288.503    E(ANGL)=382.291    |
 | E(IMPR)=69.146     E(VDW )=13.334     E(CDIH)=35.386     E(NOE )=21.801     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1627.464        E(kin)=837.204       temperature=1044.115   |
 | Etotal =790.260    grad(E)=64.978     E(BOND)=252.200    E(ANGL)=394.139    |
 | E(IMPR)=63.611     E(VDW )=14.544     E(CDIH)=41.538     E(NOE )=24.229     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1612.350        E(kin)=810.499       temperature=1010.809   |
 | Etotal =801.852    grad(E)=66.285     E(BOND)=269.950    E(ANGL)=392.828    |
 | E(IMPR)=71.415     E(VDW )=13.986     E(CDIH)=33.831     E(NOE )=19.842     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1585.662        E(kin)=806.007       temperature=1005.207   |
 | Etotal =779.655    grad(E)=65.556     E(BOND)=258.269    E(ANGL)=376.522    |
 | E(IMPR)=85.170     E(VDW )=14.142     E(CDIH)=28.090     E(NOE )=17.462     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1600.264        E(kin)=842.982       temperature=1051.320   |
 | Etotal =757.282    grad(E)=61.849     E(BOND)=224.782    E(ANGL)=375.889    |
 | E(IMPR)=84.967     E(VDW )=14.282     E(CDIH)=36.318     E(NOE )=21.044     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1580.528        E(kin)=798.151       temperature=995.410    |
 | Etotal =782.377    grad(E)=65.404     E(BOND)=280.571    E(ANGL)=364.961    |
 | E(IMPR)=75.386     E(VDW )=13.753     E(CDIH)=23.004     E(NOE )=24.701     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1544.489        E(kin)=783.798       temperature=977.510    |
 | Etotal =760.690    grad(E)=62.184     E(BOND)=247.802    E(ANGL)=360.818    |
 | E(IMPR)=75.253     E(VDW )=14.125     E(CDIH)=31.647     E(NOE )=31.045     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1587.700        E(kin)=796.819       temperature=993.749    |
 | Etotal =790.881    grad(E)=63.840     E(BOND)=268.933    E(ANGL)=386.682    |
 | E(IMPR)=75.105     E(VDW )=14.200     E(CDIH)=36.910     E(NOE )=9.051      |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1621.580        E(kin)=802.287       temperature=1000.568   |
 | Etotal =819.293    grad(E)=66.617     E(BOND)=268.111    E(ANGL)=402.558    |
 | E(IMPR)=86.113     E(VDW )=14.492     E(CDIH)=35.317     E(NOE )=12.703     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1575.778        E(kin)=776.618       temperature=968.555    |
 | Etotal =799.160    grad(E)=68.004     E(BOND)=296.143    E(ANGL)=359.841    |
 | E(IMPR)=72.593     E(VDW )=14.615     E(CDIH)=23.199     E(NOE )=32.769     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1573.058        E(kin)=785.817       temperature=980.027    |
 | Etotal =787.241    grad(E)=65.266     E(BOND)=264.753    E(ANGL)=381.177    |
 | E(IMPR)=87.097     E(VDW )=15.542     E(CDIH)=18.235     E(NOE )=20.437     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1569.866        E(kin)=772.283       temperature=963.148    |
 | Etotal =797.583    grad(E)=67.101     E(BOND)=275.283    E(ANGL)=389.206    |
 | E(IMPR)=86.688     E(VDW )=16.206     E(CDIH)=20.231     E(NOE )=9.970      |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1586.207        E(kin)=817.185       temperature=1019.148   |
 | Etotal =769.022    grad(E)=65.945     E(BOND)=278.869    E(ANGL)=375.035    |
 | E(IMPR)=51.608     E(VDW )=17.202     E(CDIH)=27.740     E(NOE )=18.569     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1576.608        E(kin)=822.251       temperature=1025.466   |
 | Etotal =754.357    grad(E)=65.593     E(BOND)=267.936    E(ANGL)=354.139    |
 | E(IMPR)=70.132     E(VDW )=17.127     E(CDIH)=24.789     E(NOE )=20.234     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1563.836        E(kin)=776.051       temperature=967.848    |
 | Etotal =787.785    grad(E)=67.731     E(BOND)=280.876    E(ANGL)=376.888    |
 | E(IMPR)=77.442     E(VDW )=16.416     E(CDIH)=17.637     E(NOE )=18.526     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1584.675        E(kin)=794.393       temperature=990.723    |
 | Etotal =790.282    grad(E)=67.006     E(BOND)=284.841    E(ANGL)=376.128    |
 | E(IMPR)=60.126     E(VDW )=17.256     E(CDIH)=25.552     E(NOE )=26.379     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1592.560        E(kin)=839.229       temperature=1046.640   |
 | Etotal =753.331    grad(E)=63.986     E(BOND)=269.869    E(ANGL)=341.902    |
 | E(IMPR)=76.917     E(VDW )=18.608     E(CDIH)=16.542     E(NOE )=29.494     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1570.566        E(kin)=819.758       temperature=1022.357   |
 | Etotal =750.808    grad(E)=64.682     E(BOND)=233.733    E(ANGL)=380.257    |
 | E(IMPR)=82.974     E(VDW )=22.165     E(CDIH)=15.527     E(NOE )=16.151     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1585.834        E(kin)=772.063       temperature=962.875    |
 | Etotal =813.770    grad(E)=68.002     E(BOND)=308.150    E(ANGL)=361.534    |
 | E(IMPR)=73.557     E(VDW )=25.235     E(CDIH)=23.342     E(NOE )=21.952     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1586.941        E(kin)=811.220       temperature=1011.709   |
 | Etotal =775.721    grad(E)=67.108     E(BOND)=262.972    E(ANGL)=385.795    |
 | E(IMPR)=59.802     E(VDW )=27.954     E(CDIH)=25.015     E(NOE )=14.183     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1593.258        E(kin)=760.499       temperature=948.452    |
 | Etotal =832.759    grad(E)=69.761     E(BOND)=290.668    E(ANGL)=406.883    |
 | E(IMPR)=69.765     E(VDW )=25.954     E(CDIH)=28.578     E(NOE )=10.912     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1592.984        E(kin)=785.602       temperature=979.759    |
 | Etotal =807.382    grad(E)=65.250     E(BOND)=287.534    E(ANGL)=392.899    |
 | E(IMPR)=65.561     E(VDW )=24.253     E(CDIH)=28.742     E(NOE )=8.393      |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1603.796        E(kin)=814.299       temperature=1015.549   |
 | Etotal =789.497    grad(E)=68.351     E(BOND)=307.721    E(ANGL)=350.021    |
 | E(IMPR)=73.651     E(VDW )=22.130     E(CDIH)=20.160     E(NOE )=15.814     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1597.504        E(kin)=769.230       temperature=959.342    |
 | Etotal =828.274    grad(E)=70.154     E(BOND)=293.380    E(ANGL)=402.186    |
 | E(IMPR)=63.056     E(VDW )=21.527     E(CDIH)=26.054     E(NOE )=22.071     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1560.568        E(kin)=787.437       temperature=982.048    |
 | Etotal =773.131    grad(E)=68.632     E(BOND)=307.216    E(ANGL)=342.513    |
 | E(IMPR)=58.695     E(VDW )=22.139     E(CDIH)=27.593     E(NOE )=14.974     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1553.610        E(kin)=830.266       temperature=1035.462   |
 | Etotal =723.344    grad(E)=64.206     E(BOND)=256.997    E(ANGL)=356.113    |
 | E(IMPR)=52.820     E(VDW )=23.579     E(CDIH)=21.881     E(NOE )=11.953     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1589.352        E(kin)=805.108       temperature=1004.087   |
 | Etotal =784.244    grad(E)=69.100     E(BOND)=314.116    E(ANGL)=307.012    |
 | E(IMPR)=85.371     E(VDW )=23.993     E(CDIH)=22.647     E(NOE )=31.105     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1597.451        E(kin)=821.549       temperature=1024.591   |
 | Etotal =775.902    grad(E)=66.921     E(BOND)=296.568    E(ANGL)=344.896    |
 | E(IMPR)=75.976     E(VDW )=22.040     E(CDIH)=19.334     E(NOE )=17.087     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1579.756        E(kin)=850.513       temperature=1060.713   |
 | Etotal =729.243    grad(E)=66.443     E(BOND)=287.804    E(ANGL)=306.268    |
 | E(IMPR)=79.820     E(VDW )=23.513     E(CDIH)=21.561     E(NOE )=10.277     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1606.815        E(kin)=816.365       temperature=1018.126   |
 | Etotal =790.450    grad(E)=67.979     E(BOND)=268.732    E(ANGL)=376.286    |
 | E(IMPR)=77.732     E(VDW )=23.056     E(CDIH)=25.956     E(NOE )=18.688     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1617.694        E(kin)=836.814       temperature=1043.628   |
 | Etotal =780.881    grad(E)=66.056     E(BOND)=273.554    E(ANGL)=368.898    |
 | E(IMPR)=63.631     E(VDW )=25.506     E(CDIH)=29.136     E(NOE )=20.156     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1623.904        E(kin)=780.875       temperature=973.865    |
 | Etotal =843.029    grad(E)=70.138     E(BOND)=316.812    E(ANGL)=366.886    |
 | E(IMPR)=81.846     E(VDW )=26.987     E(CDIH)=29.764     E(NOE )=20.734     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1620.536        E(kin)=787.837       temperature=982.547    |
 | Etotal =832.699    grad(E)=68.199     E(BOND)=304.626    E(ANGL)=392.670    |
 | E(IMPR)=65.297     E(VDW )=27.734     E(CDIH)=32.244     E(NOE )=10.127     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1606.068        E(kin)=792.159       temperature=987.937    |
 | Etotal =813.909    grad(E)=69.232     E(BOND)=275.704    E(ANGL)=401.719    |
 | E(IMPR)=69.426     E(VDW )=30.890     E(CDIH)=25.645     E(NOE )=10.525     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1621.010        E(kin)=743.879       temperature=927.724    |
 | Etotal =877.131    grad(E)=70.002     E(BOND)=302.485    E(ANGL)=409.894    |
 | E(IMPR)=96.205     E(VDW )=31.331     E(CDIH)=26.633     E(NOE )=10.582     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1622.795        E(kin)=789.766       temperature=984.952    |
 | Etotal =833.029    grad(E)=70.462     E(BOND)=317.885    E(ANGL)=375.737    |
 | E(IMPR)=77.663     E(VDW )=31.709     E(CDIH)=21.247     E(NOE )=8.788      |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1619.058        E(kin)=765.010       temperature=954.078    |
 | Etotal =854.048    grad(E)=69.777     E(BOND)=315.489    E(ANGL)=383.406    |
 | E(IMPR)=73.874     E(VDW )=30.919     E(CDIH)=35.133     E(NOE )=15.227     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1635.937        E(kin)=812.850       temperature=1013.742   |
 | Etotal =823.087    grad(E)=69.467     E(BOND)=291.569    E(ANGL)=385.690    |
 | E(IMPR)=69.543     E(VDW )=28.851     E(CDIH)=36.885     E(NOE )=10.549     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1616.006        E(kin)=856.781       temperature=1068.530   |
 | Etotal =759.225    grad(E)=64.752     E(BOND)=274.425    E(ANGL)=346.607    |
 | E(IMPR)=72.781     E(VDW )=26.065     E(CDIH)=24.963     E(NOE )=14.384     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1590.861        E(kin)=753.412       temperature=939.613    |
 | Etotal =837.449    grad(E)=69.142     E(BOND)=306.264    E(ANGL)=373.380    |
 | E(IMPR)=89.196     E(VDW )=24.073     E(CDIH)=22.745     E(NOE )=21.791     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1582.123        E(kin)=822.100       temperature=1025.278   |
 | Etotal =760.023    grad(E)=65.718     E(BOND)=281.597    E(ANGL)=350.846    |
 | E(IMPR)=65.090     E(VDW )=21.224     E(CDIH)=18.730     E(NOE )=22.536     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1599.990        E(kin)=823.289       temperature=1026.761   |
 | Etotal =776.700    grad(E)=68.231     E(BOND)=282.584    E(ANGL)=349.692    |
 | E(IMPR)=85.731     E(VDW )=19.213     E(CDIH)=22.509     E(NOE )=16.970     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1601.826        E(kin)=788.347       temperature=983.182    |
 | Etotal =813.479    grad(E)=68.385     E(BOND)=274.617    E(ANGL)=392.082    |
 | E(IMPR)=88.231     E(VDW )=20.305     E(CDIH)=22.541     E(NOE )=15.703     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1606.558        E(kin)=787.309       temperature=981.888    |
 | Etotal =819.249    grad(E)=69.401     E(BOND)=252.084    E(ANGL)=427.849    |
 | E(IMPR)=80.586     E(VDW )=18.511     E(CDIH)=26.544     E(NOE )=13.675     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1601.129        E(kin)=820.567       temperature=1023.365   |
 | Etotal =780.562    grad(E)=67.796     E(BOND)=264.439    E(ANGL)=387.159    |
 | E(IMPR)=63.458     E(VDW )=18.926     E(CDIH)=31.803     E(NOE )=14.777     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1626.802        E(kin)=816.033       temperature=1017.711   |
 | Etotal =810.769    grad(E)=67.766     E(BOND)=249.413    E(ANGL)=399.754    |
 | E(IMPR)=74.281     E(VDW )=19.334     E(CDIH)=45.595     E(NOE )=22.393     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1623.274        E(kin)=825.531       temperature=1029.556   |
 | Etotal =797.743    grad(E)=66.346     E(BOND)=269.189    E(ANGL)=370.765    |
 | E(IMPR)=84.597     E(VDW )=19.514     E(CDIH)=40.157     E(NOE )=13.522     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1616.703        E(kin)=809.086       temperature=1009.048   |
 | Etotal =807.617    grad(E)=68.448     E(BOND)=267.363    E(ANGL)=390.567    |
 | E(IMPR)=69.518     E(VDW )=20.534     E(CDIH)=38.912     E(NOE )=20.724     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1631.121        E(kin)=805.234       temperature=1004.243   |
 | Etotal =825.887    grad(E)=69.597     E(BOND)=313.235    E(ANGL)=352.288    |
 | E(IMPR)=82.914     E(VDW )=22.799     E(CDIH)=38.696     E(NOE )=15.956     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1646.671        E(kin)=814.803       temperature=1016.177   |
 | Etotal =831.869    grad(E)=67.898     E(BOND)=278.277    E(ANGL)=386.816    |
 | E(IMPR)=88.035     E(VDW )=22.989     E(CDIH)=36.411     E(NOE )=19.341     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1612.006        E(kin)=845.970       temperature=1055.047   |
 | Etotal =766.036    grad(E)=66.376     E(BOND)=237.787    E(ANGL)=371.226    |
 | E(IMPR)=75.740     E(VDW )=24.982     E(CDIH)=37.082     E(NOE )=19.219     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1633.292        E(kin)=820.877       temperature=1023.752   |
 | Etotal =812.416    grad(E)=67.225     E(BOND)=269.727    E(ANGL)=396.515    |
 | E(IMPR)=76.937     E(VDW )=23.830     E(CDIH)=30.700     E(NOE )=14.706     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1612.173        E(kin)=774.941       temperature=966.464    |
 | Etotal =837.232    grad(E)=68.229     E(BOND)=245.229    E(ANGL)=442.170    |
 | E(IMPR)=85.308     E(VDW )=22.351     E(CDIH)=24.807     E(NOE )=17.367     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1580.682        E(kin)=820.315       temperature=1023.051   |
 | Etotal =760.367    grad(E)=65.377     E(BOND)=265.472    E(ANGL)=363.006    |
 | E(IMPR)=75.323     E(VDW )=18.780     E(CDIH)=23.607     E(NOE )=14.178     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1586.564        E(kin)=777.451       temperature=969.594    |
 | Etotal =809.113    grad(E)=67.885     E(BOND)=261.078    E(ANGL)=395.489    |
 | E(IMPR)=87.494     E(VDW )=18.147     E(CDIH)=25.988     E(NOE )=20.916     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1573.141        E(kin)=799.322       temperature=996.871    |
 | Etotal =773.818    grad(E)=65.241     E(BOND)=238.203    E(ANGL)=388.987    |
 | E(IMPR)=90.816     E(VDW )=18.400     E(CDIH)=19.162     E(NOE )=18.250     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1569.558        E(kin)=775.189       temperature=966.773    |
 | Etotal =794.369    grad(E)=68.141     E(BOND)=285.648    E(ANGL)=377.682    |
 | E(IMPR)=81.468     E(VDW )=19.258     E(CDIH)=16.959     E(NOE )=13.354     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1595.237        E(kin)=790.245       temperature=985.550    |
 | Etotal =804.993    grad(E)=66.301     E(BOND)=295.351    E(ANGL)=370.675    |
 | E(IMPR)=85.993     E(VDW )=20.453     E(CDIH)=21.040     E(NOE )=11.480     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1590.057        E(kin)=794.178       temperature=990.455    |
 | Etotal =795.879    grad(E)=68.429     E(BOND)=282.480    E(ANGL)=396.014    |
 | E(IMPR)=68.626     E(VDW )=20.279     E(CDIH)=17.187     E(NOE )=11.294     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1590.578        E(kin)=819.835       temperature=1022.453   |
 | Etotal =770.743    grad(E)=66.124     E(BOND)=278.215    E(ANGL)=376.637    |
 | E(IMPR)=64.080     E(VDW )=19.174     E(CDIH)=20.784     E(NOE )=11.853     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1581.133        E(kin)=771.533       temperature=962.213    |
 | Etotal =809.600    grad(E)=69.394     E(BOND)=317.635    E(ANGL)=354.827    |
 | E(IMPR)=83.214     E(VDW )=18.456     E(CDIH)=18.521     E(NOE )=16.947     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1584.616        E(kin)=821.904       temperature=1025.033   |
 | Etotal =762.712    grad(E)=68.209     E(BOND)=287.751    E(ANGL)=355.851    |
 | E(IMPR)=67.907     E(VDW )=20.624     E(CDIH)=16.305     E(NOE )=14.274     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1605.855        E(kin)=844.191       temperature=1052.828   |
 | Etotal =761.665    grad(E)=65.721     E(BOND)=246.128    E(ANGL)=384.010    |
 | E(IMPR)=66.569     E(VDW )=22.276     E(CDIH)=17.135     E(NOE )=25.547     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1569.227        E(kin)=796.192       temperature=992.966    |
 | Etotal =773.036    grad(E)=66.244     E(BOND)=254.077    E(ANGL)=370.752    |
 | E(IMPR)=83.680     E(VDW )=24.641     E(CDIH)=24.031     E(NOE )=15.855     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1605.488        E(kin)=825.395       temperature=1029.387   |
 | Etotal =780.093    grad(E)=66.152     E(BOND)=241.871    E(ANGL)=368.998    |
 | E(IMPR)=104.059    E(VDW )=25.663     E(CDIH)=26.338     E(NOE )=13.165     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1603.245        E(kin)=850.740       temperature=1060.996   |
 | Etotal =752.505    grad(E)=66.771     E(BOND)=250.959    E(ANGL)=356.520    |
 | E(IMPR)=74.360     E(VDW )=26.970     E(CDIH)=22.751     E(NOE )=20.945     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1605.552        E(kin)=780.084       temperature=972.878    |
 | Etotal =825.468    grad(E)=67.991     E(BOND)=297.720    E(ANGL)=372.565    |
 | E(IMPR)=82.069     E(VDW )=27.462     E(CDIH)=20.805     E(NOE )=24.846     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1613.966        E(kin)=814.010       temperature=1015.189   |
 | Etotal =799.955    grad(E)=68.994     E(BOND)=321.240    E(ANGL)=335.831    |
 | E(IMPR)=76.159     E(VDW )=26.958     E(CDIH)=25.663     E(NOE )=14.104     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1605.408        E(kin)=825.009       temperature=1028.906   |
 | Etotal =780.399    grad(E)=65.886     E(BOND)=253.236    E(ANGL)=399.436    |
 | E(IMPR)=66.710     E(VDW )=25.625     E(CDIH)=19.297     E(NOE )=16.095     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1600.146        E(kin)=762.688       temperature=951.183    |
 | Etotal =837.458    grad(E)=69.797     E(BOND)=309.259    E(ANGL)=369.658    |
 | E(IMPR)=94.484     E(VDW )=27.560     E(CDIH)=16.128     E(NOE )=20.369     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1609.751        E(kin)=792.547       temperature=988.420    |
 | Etotal =817.205    grad(E)=70.860     E(BOND)=319.355    E(ANGL)=367.098    |
 | E(IMPR)=68.968     E(VDW )=23.984     E(CDIH)=21.166     E(NOE )=16.634     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1606.197        E(kin)=810.112       temperature=1010.327   |
 | Etotal =796.085    grad(E)=66.091     E(BOND)=267.452    E(ANGL)=381.558    |
 | E(IMPR)=89.901     E(VDW )=22.971     E(CDIH)=23.088     E(NOE )=11.114     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1599.245        E(kin)=767.335       temperature=956.978    |
 | Etotal =831.910    grad(E)=69.883     E(BOND)=289.938    E(ANGL)=405.040    |
 | E(IMPR)=78.351     E(VDW )=20.213     E(CDIH)=19.499     E(NOE )=18.871     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1570.976        E(kin)=790.981       temperature=986.468    |
 | Etotal =779.995    grad(E)=66.483     E(BOND)=266.242    E(ANGL)=367.326    |
 | E(IMPR)=92.628     E(VDW )=18.598     E(CDIH)=22.197     E(NOE )=13.004     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1569.907        E(kin)=804.830       temperature=1003.739   |
 | Etotal =765.077    grad(E)=67.007     E(BOND)=273.392    E(ANGL)=365.372    |
 | E(IMPR)=76.831     E(VDW )=19.474     E(CDIH)=17.441     E(NOE )=12.567     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2911.449        E(kin)=758.148       temperature=945.520    |
 | Etotal =2153.301   grad(E)=161.938    E(BOND)=300.372    E(ANGL)=954.786    |
 | E(IMPR)=837.853    E(VDW )=19.780     E(CDIH)=21.117     E(NOE )=19.393     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1833.544        E(kin)=861.429       temperature=1074.327   |
 | Etotal =972.115    grad(E)=103.821    E(BOND)=302.120    E(ANGL)=429.059    |
 | E(IMPR)=173.526    E(VDW )=21.339     E(CDIH)=22.089     E(NOE )=23.982     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1741.102        E(kin)=808.232       temperature=1007.982   |
 | Etotal =932.870    grad(E)=103.820    E(BOND)=270.335    E(ANGL)=400.267    |
 | E(IMPR)=199.155    E(VDW )=20.400     E(CDIH)=24.568     E(NOE )=18.145     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1732.057        E(kin)=777.044       temperature=969.086    |
 | Etotal =955.013    grad(E)=106.108    E(BOND)=307.788    E(ANGL)=403.549    |
 | E(IMPR)=176.803    E(VDW )=19.256     E(CDIH)=28.083     E(NOE )=19.535     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1722.224        E(kin)=815.297       temperature=1016.793   |
 | Etotal =906.928    grad(E)=98.460     E(BOND)=283.841    E(ANGL)=401.207    |
 | E(IMPR)=142.700    E(VDW )=20.169     E(CDIH)=35.277     E(NOE )=23.734     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1731.094        E(kin)=778.507       temperature=970.911    |
 | Etotal =952.587    grad(E)=105.621    E(BOND)=320.195    E(ANGL)=425.227    |
 | E(IMPR)=147.371    E(VDW )=20.802     E(CDIH)=16.099     E(NOE )=22.893     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1720.245        E(kin)=770.641       temperature=961.101    |
 | Etotal =949.604    grad(E)=102.810    E(BOND)=297.958    E(ANGL)=465.525    |
 | E(IMPR)=134.167    E(VDW )=21.289     E(CDIH)=18.479     E(NOE )=12.184     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1716.439        E(kin)=841.262       temperature=1049.175   |
 | Etotal =875.177    grad(E)=99.158     E(BOND)=267.308    E(ANGL)=376.722    |
 | E(IMPR)=163.551    E(VDW )=21.729     E(CDIH)=25.900     E(NOE )=19.968     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1723.514        E(kin)=852.874       temperature=1063.657   |
 | Etotal =870.640    grad(E)=99.137     E(BOND)=301.422    E(ANGL)=360.880    |
 | E(IMPR)=138.677    E(VDW )=21.419     E(CDIH)=27.806     E(NOE )=20.434     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1728.837        E(kin)=824.121       temperature=1027.799   |
 | Etotal =904.716    grad(E)=96.860     E(BOND)=258.406    E(ANGL)=434.704    |
 | E(IMPR)=153.971    E(VDW )=21.977     E(CDIH)=26.260     E(NOE )=9.397      |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1734.194        E(kin)=775.971       temperature=967.748    |
 | Etotal =958.224    grad(E)=104.270    E(BOND)=322.768    E(ANGL)=412.640    |
 | E(IMPR)=152.663    E(VDW )=23.174     E(CDIH)=24.347     E(NOE )=22.633     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1710.438        E(kin)=833.866       temperature=1039.952   |
 | Etotal =876.572    grad(E)=94.890     E(BOND)=278.261    E(ANGL)=423.413    |
 | E(IMPR)=109.270    E(VDW )=22.476     E(CDIH)=23.884     E(NOE )=19.268     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1715.428        E(kin)=807.025       temperature=1006.478   |
 | Etotal =908.403    grad(E)=98.156     E(BOND)=308.783    E(ANGL)=409.684    |
 | E(IMPR)=119.321    E(VDW )=22.624     E(CDIH)=21.509     E(NOE )=26.481     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1708.788        E(kin)=776.439       temperature=968.332    |
 | Etotal =932.349    grad(E)=99.964     E(BOND)=294.267    E(ANGL)=455.957    |
 | E(IMPR)=119.247    E(VDW )=24.856     E(CDIH)=22.978     E(NOE )=15.044     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1711.522        E(kin)=793.685       temperature=989.840    |
 | Etotal =917.837    grad(E)=99.856     E(BOND)=287.246    E(ANGL)=457.694    |
 | E(IMPR)=108.925    E(VDW )=23.972     E(CDIH)=25.792     E(NOE )=14.208     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1748.401        E(kin)=794.233       temperature=990.523    |
 | Etotal =954.169    grad(E)=104.526    E(BOND)=320.829    E(ANGL)=434.192    |
 | E(IMPR)=122.441    E(VDW )=23.214     E(CDIH)=27.713     E(NOE )=25.779     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1741.073        E(kin)=823.193       temperature=1026.641   |
 | Etotal =917.879    grad(E)=102.403    E(BOND)=314.304    E(ANGL)=383.733    |
 | E(IMPR)=143.840    E(VDW )=23.198     E(CDIH)=33.523     E(NOE )=19.282     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1739.896        E(kin)=788.319       temperature=983.148    |
 | Etotal =951.577    grad(E)=103.183    E(BOND)=309.779    E(ANGL)=452.691    |
 | E(IMPR)=124.792    E(VDW )=23.160     E(CDIH)=31.033     E(NOE )=10.122     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1715.166        E(kin)=780.940       temperature=973.946    |
 | Etotal =934.225    grad(E)=101.613    E(BOND)=313.861    E(ANGL)=412.762    |
 | E(IMPR)=139.444    E(VDW )=23.127     E(CDIH)=28.475     E(NOE )=16.557     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1710.834        E(kin)=822.164       temperature=1025.357   |
 | Etotal =888.670    grad(E)=97.275     E(BOND)=311.166    E(ANGL)=397.384    |
 | E(IMPR)=110.385    E(VDW )=22.058     E(CDIH)=31.339     E(NOE )=16.337     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1711.235        E(kin)=802.321       temperature=1000.611   |
 | Etotal =908.913    grad(E)=97.878     E(BOND)=306.411    E(ANGL)=420.804    |
 | E(IMPR)=115.622    E(VDW )=22.291     E(CDIH)=27.323     E(NOE )=16.462     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1719.016        E(kin)=811.337       temperature=1011.854   |
 | Etotal =907.679    grad(E)=97.532     E(BOND)=271.752    E(ANGL)=419.005    |
 | E(IMPR)=130.734    E(VDW )=21.476     E(CDIH)=33.674     E(NOE )=31.039     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1725.758        E(kin)=808.233       temperature=1007.983   |
 | Etotal =917.525    grad(E)=99.849     E(BOND)=270.497    E(ANGL)=455.321    |
 | E(IMPR)=122.317    E(VDW )=20.562     E(CDIH)=25.352     E(NOE )=23.477     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1719.815        E(kin)=769.992       temperature=960.292    |
 | Etotal =949.823    grad(E)=102.628    E(BOND)=313.123    E(ANGL)=468.067    |
 | E(IMPR)=110.777    E(VDW )=22.598     E(CDIH)=21.697     E(NOE )=13.562     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1744.060        E(kin)=758.045       temperature=945.392    |
 | Etotal =986.015    grad(E)=106.267    E(BOND)=348.509    E(ANGL)=444.840    |
 | E(IMPR)=120.888    E(VDW )=23.688     E(CDIH)=29.614     E(NOE )=18.476     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1722.692        E(kin)=864.016       temperature=1077.553   |
 | Etotal =858.676    grad(E)=98.343     E(BOND)=274.132    E(ANGL)=390.411    |
 | E(IMPR)=126.196    E(VDW )=22.530     E(CDIH)=33.100     E(NOE )=12.307     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1721.948        E(kin)=800.034       temperature=997.758    |
 | Etotal =921.915    grad(E)=99.886     E(BOND)=299.962    E(ANGL)=426.608    |
 | E(IMPR)=121.132    E(VDW )=23.128     E(CDIH)=35.363     E(NOE )=15.721     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1740.613        E(kin)=783.360       temperature=976.963    |
 | Etotal =957.253    grad(E)=101.506    E(BOND)=301.342    E(ANGL)=460.390    |
 | E(IMPR)=120.416    E(VDW )=24.040     E(CDIH)=34.486     E(NOE )=16.579     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1729.125        E(kin)=802.082       temperature=1000.312   |
 | Etotal =927.043    grad(E)=100.427    E(BOND)=323.512    E(ANGL)=396.894    |
 | E(IMPR)=138.882    E(VDW )=22.926     E(CDIH)=28.031     E(NOE )=16.798     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1707.374        E(kin)=787.829       temperature=982.537    |
 | Etotal =919.545    grad(E)=101.970    E(BOND)=295.001    E(ANGL)=438.694    |
 | E(IMPR)=125.374    E(VDW )=21.898     E(CDIH)=24.103     E(NOE )=14.475     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1707.078        E(kin)=780.685       temperature=973.628    |
 | Etotal =926.392    grad(E)=104.374    E(BOND)=270.412    E(ANGL)=471.726    |
 | E(IMPR)=120.505    E(VDW )=21.357     E(CDIH)=23.221     E(NOE )=19.171     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1702.700        E(kin)=795.853       temperature=992.544    |
 | Etotal =906.847    grad(E)=101.781    E(BOND)=258.225    E(ANGL)=477.038    |
 | E(IMPR)=106.533    E(VDW )=20.430     E(CDIH)=22.225     E(NOE )=22.397     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1696.933        E(kin)=820.829       temperature=1023.693   |
 | Etotal =876.103    grad(E)=96.842     E(BOND)=286.623    E(ANGL)=406.482    |
 | E(IMPR)=123.125    E(VDW )=18.933     E(CDIH)=22.995     E(NOE )=17.945     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1712.204        E(kin)=769.309       temperature=959.439    |
 | Etotal =942.896    grad(E)=102.792    E(BOND)=333.095    E(ANGL)=432.911    |
 | E(IMPR)=113.557    E(VDW )=19.391     E(CDIH)=25.294     E(NOE )=18.648     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1687.073        E(kin)=828.917       temperature=1033.779   |
 | Etotal =858.156    grad(E)=97.011     E(BOND)=290.359    E(ANGL)=417.299    |
 | E(IMPR)=92.925     E(VDW )=21.882     E(CDIH)=20.900     E(NOE )=14.791     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1721.110        E(kin)=808.888       temperature=1008.800   |
 | Etotal =912.223    grad(E)=103.628    E(BOND)=311.972    E(ANGL)=410.442    |
 | E(IMPR)=124.308    E(VDW )=21.690     E(CDIH)=23.147     E(NOE )=20.663     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1713.474        E(kin)=780.132       temperature=972.938    |
 | Etotal =933.341    grad(E)=103.007    E(BOND)=313.557    E(ANGL)=429.297    |
 | E(IMPR)=118.199    E(VDW )=21.956     E(CDIH)=26.673     E(NOE )=23.659     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1703.732        E(kin)=821.874       temperature=1024.995   |
 | Etotal =881.858    grad(E)=97.283     E(BOND)=283.305    E(ANGL)=420.778    |
 | E(IMPR)=112.829    E(VDW )=21.569     E(CDIH)=24.696     E(NOE )=18.682     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1704.223        E(kin)=801.622       temperature=999.739    |
 | Etotal =902.600    grad(E)=96.493     E(BOND)=279.441    E(ANGL)=440.834    |
 | E(IMPR)=116.339    E(VDW )=21.818     E(CDIH)=26.187     E(NOE )=17.982     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1696.870        E(kin)=813.496       temperature=1014.548   |
 | Etotal =883.374    grad(E)=96.678     E(BOND)=334.964    E(ANGL)=397.420    |
 | E(IMPR)=87.433     E(VDW )=21.539     E(CDIH)=21.566     E(NOE )=20.452     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1688.418        E(kin)=779.142       temperature=971.703    |
 | Etotal =909.276    grad(E)=96.998     E(BOND)=353.938    E(ANGL)=414.919    |
 | E(IMPR)=89.857     E(VDW )=20.335     E(CDIH)=18.346     E(NOE )=11.880     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1697.070        E(kin)=786.656       temperature=981.074    |
 | Etotal =910.414    grad(E)=95.879     E(BOND)=322.790    E(ANGL)=442.083    |
 | E(IMPR)=90.562     E(VDW )=20.171     E(CDIH)=25.914     E(NOE )=8.894      |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1708.839        E(kin)=837.701       temperature=1044.734   |
 | Etotal =871.138    grad(E)=94.356     E(BOND)=280.678    E(ANGL)=427.148    |
 | E(IMPR)=93.434     E(VDW )=19.022     E(CDIH)=40.132     E(NOE )=10.723     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1723.588        E(kin)=798.753       temperature=996.161    |
 | Etotal =924.835    grad(E)=101.724    E(BOND)=309.886    E(ANGL)=447.668    |
 | E(IMPR)=104.698    E(VDW )=17.805     E(CDIH)=30.230     E(NOE )=14.548     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1703.442        E(kin)=819.996       temperature=1022.654   |
 | Etotal =883.445    grad(E)=100.459    E(BOND)=315.036    E(ANGL)=391.868    |
 | E(IMPR)=109.912    E(VDW )=17.475     E(CDIH)=30.989     E(NOE )=18.166     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1706.076        E(kin)=759.462       temperature=947.159    |
 | Etotal =946.614    grad(E)=101.030    E(BOND)=325.704    E(ANGL)=424.546    |
 | E(IMPR)=118.929    E(VDW )=16.445     E(CDIH)=37.277     E(NOE )=23.714     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1694.077        E(kin)=771.619       temperature=962.321    |
 | Etotal =922.458    grad(E)=100.527    E(BOND)=290.951    E(ANGL)=446.279    |
 | E(IMPR)=126.735    E(VDW )=15.579     E(CDIH)=27.451     E(NOE )=15.464     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1692.851        E(kin)=784.087       temperature=977.870    |
 | Etotal =908.764    grad(E)=102.445    E(BOND)=320.127    E(ANGL)=421.690    |
 | E(IMPR)=114.410    E(VDW )=14.739     E(CDIH)=24.580     E(NOE )=13.218     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1695.969        E(kin)=777.833       temperature=970.071    |
 | Etotal =918.136    grad(E)=98.369     E(BOND)=351.407    E(ANGL)=381.009    |
 | E(IMPR)=120.467    E(VDW )=15.327     E(CDIH)=25.403     E(NOE )=24.523     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1693.725        E(kin)=799.308       temperature=996.853    |
 | Etotal =894.417    grad(E)=95.313     E(BOND)=305.038    E(ANGL)=416.482    |
 | E(IMPR)=115.569    E(VDW )=16.368     E(CDIH)=22.063     E(NOE )=18.896     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1697.776        E(kin)=794.812       temperature=991.246    |
 | Etotal =902.964    grad(E)=96.911     E(BOND)=297.972    E(ANGL)=413.580    |
 | E(IMPR)=122.987    E(VDW )=17.521     E(CDIH)=28.234     E(NOE )=22.670     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1706.394        E(kin)=821.468       temperature=1024.489   |
 | Etotal =884.926    grad(E)=98.820     E(BOND)=296.238    E(ANGL)=405.586    |
 | E(IMPR)=112.703    E(VDW )=16.330     E(CDIH)=24.118     E(NOE )=29.952     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1678.062        E(kin)=796.035       temperature=992.771    |
 | Etotal =882.026    grad(E)=98.058     E(BOND)=295.200    E(ANGL)=394.388    |
 | E(IMPR)=119.256    E(VDW )=16.406     E(CDIH)=25.077     E(NOE )=31.698     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1689.228        E(kin)=841.457       temperature=1049.419   |
 | Etotal =847.771    grad(E)=94.607     E(BOND)=232.935    E(ANGL)=438.016    |
 | E(IMPR)=115.579    E(VDW )=16.590     E(CDIH)=29.490     E(NOE )=15.162     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1691.398        E(kin)=839.548       temperature=1047.037   |
 | Etotal =851.850    grad(E)=98.004     E(BOND)=287.000    E(ANGL)=408.401    |
 | E(IMPR)=90.488     E(VDW )=15.315     E(CDIH)=29.029     E(NOE )=21.617     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1685.096        E(kin)=780.327       temperature=973.180    |
 | Etotal =904.769    grad(E)=100.293    E(BOND)=329.514    E(ANGL)=388.087    |
 | E(IMPR)=115.256    E(VDW )=15.699     E(CDIH)=28.999     E(NOE )=27.214     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1676.049        E(kin)=755.588       temperature=942.328    |
 | Etotal =920.460    grad(E)=101.658    E(BOND)=327.685    E(ANGL)=421.396    |
 | E(IMPR)=103.719    E(VDW )=16.125     E(CDIH)=29.570     E(NOE )=21.965     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1690.909        E(kin)=819.254       temperature=1021.728   |
 | Etotal =871.655    grad(E)=99.310     E(BOND)=283.113    E(ANGL)=414.427    |
 | E(IMPR)=103.708    E(VDW )=17.018     E(CDIH)=23.570     E(NOE )=29.820     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1668.585        E(kin)=841.313       temperature=1049.239   |
 | Etotal =827.273    grad(E)=93.802     E(BOND)=249.856    E(ANGL)=381.277    |
 | E(IMPR)=118.280    E(VDW )=17.682     E(CDIH)=22.406     E(NOE )=37.772     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1693.625        E(kin)=838.790       temperature=1046.093   |
 | Etotal =854.835    grad(E)=96.398     E(BOND)=291.099    E(ANGL)=397.307    |
 | E(IMPR)=102.271    E(VDW )=19.047     E(CDIH)=26.977     E(NOE )=18.134     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1666.352        E(kin)=801.211       temperature=999.226    |
 | Etotal =865.141    grad(E)=91.720     E(BOND)=284.001    E(ANGL)=406.594    |
 | E(IMPR)=102.733    E(VDW )=16.996     E(CDIH)=29.585     E(NOE )=25.231     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1694.916        E(kin)=806.825       temperature=1006.228   |
 | Etotal =888.091    grad(E)=99.747     E(BOND)=335.194    E(ANGL)=385.383    |
 | E(IMPR)=93.997     E(VDW )=17.017     E(CDIH)=31.364     E(NOE )=25.136     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1695.646        E(kin)=815.189       temperature=1016.659   |
 | Etotal =880.457    grad(E)=98.029     E(BOND)=268.858    E(ANGL)=445.462    |
 | E(IMPR)=97.191     E(VDW )=16.514     E(CDIH)=31.277     E(NOE )=21.154     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1688.295        E(kin)=815.408       temperature=1016.931   |
 | Etotal =872.887    grad(E)=98.960     E(BOND)=311.918    E(ANGL)=364.628    |
 | E(IMPR)=122.624    E(VDW )=17.058     E(CDIH)=33.249     E(NOE )=23.410     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1700.574        E(kin)=774.831       temperature=966.326    |
 | Etotal =925.744    grad(E)=97.707     E(BOND)=307.151    E(ANGL)=469.462    |
 | E(IMPR)=73.514     E(VDW )=17.011     E(CDIH)=38.278     E(NOE )=20.327     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1703.280        E(kin)=804.944       temperature=1003.882   |
 | Etotal =898.336    grad(E)=96.627     E(BOND)=269.645    E(ANGL)=419.031    |
 | E(IMPR)=135.055    E(VDW )=16.721     E(CDIH)=34.793     E(NOE )=23.091     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1714.053        E(kin)=802.045       temperature=1000.266   |
 | Etotal =912.008    grad(E)=99.220     E(BOND)=316.613    E(ANGL)=425.333    |
 | E(IMPR)=99.829     E(VDW )=17.191     E(CDIH)=31.308     E(NOE )=21.736     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1684.053        E(kin)=801.571       temperature=999.675    |
 | Etotal =882.483    grad(E)=99.735     E(BOND)=297.261    E(ANGL)=385.669    |
 | E(IMPR)=127.014    E(VDW )=15.624     E(CDIH)=29.420     E(NOE )=27.496     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1697.865        E(kin)=780.604       temperature=973.527    |
 | Etotal =917.261    grad(E)=99.435     E(BOND)=299.510    E(ANGL)=444.094    |
 | E(IMPR)=97.113     E(VDW )=16.518     E(CDIH)=25.911     E(NOE )=34.115     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1690.430        E(kin)=789.117       temperature=984.143    |
 | Etotal =901.313    grad(E)=101.285    E(BOND)=258.890    E(ANGL)=481.496    |
 | E(IMPR)=102.579    E(VDW )=15.765     E(CDIH)=24.369     E(NOE )=18.213     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1679.356        E(kin)=831.683       temperature=1037.230   |
 | Etotal =847.673    grad(E)=97.636     E(BOND)=295.257    E(ANGL)=409.372    |
 | E(IMPR)=90.108     E(VDW )=16.165     E(CDIH)=20.637     E(NOE )=16.133     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1662.910        E(kin)=756.014       temperature=942.859    |
 | Etotal =906.895    grad(E)=97.183     E(BOND)=299.007    E(ANGL)=427.531    |
 | E(IMPR)=126.032    E(VDW )=15.840     E(CDIH)=14.220     E(NOE )=24.265     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1678.357        E(kin)=764.420       temperature=953.343    |
 | Etotal =913.936    grad(E)=100.383    E(BOND)=301.031    E(ANGL)=431.307    |
 | E(IMPR)=116.670    E(VDW )=16.054     E(CDIH)=18.993     E(NOE )=29.881     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1674.818        E(kin)=734.660       temperature=916.228    |
 | Etotal =940.157    grad(E)=100.784    E(BOND)=345.651    E(ANGL)=420.413    |
 | E(IMPR)=116.924    E(VDW )=14.990     E(CDIH)=19.640     E(NOE )=22.540     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1651.310        E(kin)=843.749       temperature=1052.277   |
 | Etotal =807.561    grad(E)=93.991     E(BOND)=274.535    E(ANGL)=347.357    |
 | E(IMPR)=124.709    E(VDW )=15.544     E(CDIH)=20.801     E(NOE )=24.614     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1662.589        E(kin)=818.228       temperature=1020.449   |
 | Etotal =844.361    grad(E)=95.298     E(BOND)=285.324    E(ANGL)=420.927    |
 | E(IMPR)=79.228     E(VDW )=14.402     E(CDIH)=20.248     E(NOE )=24.232     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1674.833        E(kin)=788.800       temperature=983.747    |
 | Etotal =886.034    grad(E)=99.164     E(BOND)=283.668    E(ANGL)=438.938    |
 | E(IMPR)=104.903    E(VDW )=14.115     E(CDIH)=24.138     E(NOE )=20.272     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1696.198        E(kin)=791.401       temperature=986.991    |
 | Etotal =904.797    grad(E)=100.940    E(BOND)=299.909    E(ANGL)=443.136    |
 | E(IMPR)=103.214    E(VDW )=13.950     E(CDIH)=34.619     E(NOE )=9.970      |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1700.214        E(kin)=792.721       temperature=988.637    |
 | Etotal =907.493    grad(E)=98.727     E(BOND)=287.599    E(ANGL)=458.961    |
 | E(IMPR)=96.273     E(VDW )=14.336     E(CDIH)=36.017     E(NOE )=14.307     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1690.089        E(kin)=784.788       temperature=978.744    |
 | Etotal =905.302    grad(E)=99.880     E(BOND)=286.885    E(ANGL)=448.263    |
 | E(IMPR)=111.180    E(VDW )=14.714     E(CDIH)=30.847     E(NOE )=13.414     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1679.933        E(kin)=817.257       temperature=1019.238   |
 | Etotal =862.676    grad(E)=97.581     E(BOND)=255.576    E(ANGL)=431.465    |
 | E(IMPR)=104.243    E(VDW )=15.656     E(CDIH)=35.008     E(NOE )=20.727     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1710.469        E(kin)=792.956       temperature=988.931    |
 | Etotal =917.513    grad(E)=100.792    E(BOND)=289.177    E(ANGL)=460.966    |
 | E(IMPR)=96.178     E(VDW )=18.377     E(CDIH)=25.431     E(NOE )=27.385     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1678.372        E(kin)=774.725       temperature=966.195    |
 | Etotal =903.647    grad(E)=98.375     E(BOND)=307.616    E(ANGL)=424.151    |
 | E(IMPR)=106.842    E(VDW )=19.794     E(CDIH)=22.090     E(NOE )=23.155     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1691.776        E(kin)=787.025       temperature=981.534    |
 | Etotal =904.752    grad(E)=103.902    E(BOND)=325.123    E(ANGL)=428.359    |
 | E(IMPR)=95.649     E(VDW )=18.543     E(CDIH)=15.593     E(NOE )=21.484     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1713.139        E(kin)=782.471       temperature=975.855    |
 | Etotal =930.668    grad(E)=105.800    E(BOND)=274.559    E(ANGL)=458.016    |
 | E(IMPR)=136.523    E(VDW )=17.943     E(CDIH)=14.302     E(NOE )=29.326     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1670.953        E(kin)=821.298       temperature=1024.278   |
 | Etotal =849.654    grad(E)=98.340     E(BOND)=299.652    E(ANGL)=395.004    |
 | E(IMPR)=100.803    E(VDW )=17.553     E(CDIH)=18.884     E(NOE )=17.758     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1699.951        E(kin)=760.585       temperature=948.559    |
 | Etotal =939.366    grad(E)=101.506    E(BOND)=304.754    E(ANGL)=460.586    |
 | E(IMPR)=103.133    E(VDW )=18.141     E(CDIH)=31.323     E(NOE )=21.430     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1732.125        E(kin)=806.637       temperature=1005.993   |
 | Etotal =925.488    grad(E)=104.198    E(BOND)=305.833    E(ANGL)=440.405    |
 | E(IMPR)=103.189    E(VDW )=19.151     E(CDIH)=36.835     E(NOE )=20.075     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1664.281        E(kin)=797.764       temperature=994.927    |
 | Etotal =866.517    grad(E)=96.263     E(BOND)=301.679    E(ANGL)=419.010    |
 | E(IMPR)=76.125     E(VDW )=18.546     E(CDIH)=28.857     E(NOE )=22.301     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1673.817        E(kin)=820.046       temperature=1022.716   |
 | Etotal =853.771    grad(E)=97.105     E(BOND)=283.733    E(ANGL)=417.127    |
 | E(IMPR)=85.960     E(VDW )=18.507     E(CDIH)=26.557     E(NOE )=21.888     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1682.585        E(kin)=823.929       temperature=1027.559   |
 | Etotal =858.656    grad(E)=100.629    E(BOND)=279.212    E(ANGL)=405.508    |
 | E(IMPR)=113.582    E(VDW )=17.068     E(CDIH)=19.405     E(NOE )=23.880     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1701.996        E(kin)=797.272       temperature=994.314    |
 | Etotal =904.723    grad(E)=104.252    E(BOND)=310.767    E(ANGL)=424.342    |
 | E(IMPR)=97.776     E(VDW )=17.401     E(CDIH)=28.615     E(NOE )=25.823     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1703.120        E(kin)=762.230       temperature=950.611    |
 | Etotal =940.890    grad(E)=105.533    E(BOND)=327.538    E(ANGL)=422.840    |
 | E(IMPR)=108.760    E(VDW )=18.264     E(CDIH)=35.236     E(NOE )=28.252     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1680.070        E(kin)=766.898       temperature=956.432    |
 | Etotal =913.172    grad(E)=103.218    E(BOND)=305.613    E(ANGL)=421.609    |
 | E(IMPR)=114.320    E(VDW )=16.524     E(CDIH)=33.198     E(NOE )=21.908     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1679.522        E(kin)=834.487       temperature=1040.726   |
 | Etotal =845.035    grad(E)=96.353     E(BOND)=282.561    E(ANGL)=393.539    |
 | E(IMPR)=106.292    E(VDW )=16.196     E(CDIH)=26.024     E(NOE )=20.424     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1675.123        E(kin)=818.048       temperature=1020.224   |
 | Etotal =857.075    grad(E)=100.257    E(BOND)=272.258    E(ANGL)=407.194    |
 | E(IMPR)=119.671    E(VDW )=15.344     E(CDIH)=27.520     E(NOE )=15.089     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1689.955        E(kin)=811.506       temperature=1012.066   |
 | Etotal =878.448    grad(E)=100.975    E(BOND)=273.503    E(ANGL)=410.421    |
 | E(IMPR)=128.481    E(VDW )=15.511     E(CDIH)=32.080     E(NOE )=18.452     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1691.675        E(kin)=795.207       temperature=991.738    |
 | Etotal =896.468    grad(E)=99.642     E(BOND)=316.724    E(ANGL)=390.912    |
 | E(IMPR)=113.305    E(VDW )=14.218     E(CDIH)=42.035     E(NOE )=19.275     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1698.350        E(kin)=829.173       temperature=1034.099   |
 | Etotal =869.177    grad(E)=96.512     E(BOND)=274.734    E(ANGL)=394.515    |
 | E(IMPR)=124.818    E(VDW )=14.139     E(CDIH)=32.317     E(NOE )=28.654     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1697.183        E(kin)=859.484       temperature=1071.901   |
 | Etotal =837.700    grad(E)=94.474     E(BOND)=258.365    E(ANGL)=397.312    |
 | E(IMPR)=101.128    E(VDW )=14.625     E(CDIH)=34.836     E(NOE )=31.433     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1710.672        E(kin)=801.129       temperature=999.124    |
 | Etotal =909.543    grad(E)=95.527     E(BOND)=305.506    E(ANGL)=407.414    |
 | E(IMPR)=112.180    E(VDW )=14.649     E(CDIH)=36.108     E(NOE )=33.687     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1700.773        E(kin)=830.771       temperature=1036.092   |
 | Etotal =870.001    grad(E)=95.878     E(BOND)=297.575    E(ANGL)=411.164    |
 | E(IMPR)=94.455     E(VDW )=15.218     E(CDIH)=28.682     E(NOE )=22.908     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1660.757        E(kin)=815.759       temperature=1017.370   |
 | Etotal =844.998    grad(E)=99.348     E(BOND)=293.312    E(ANGL)=360.303    |
 | E(IMPR)=132.722    E(VDW )=16.246     E(CDIH)=19.357     E(NOE )=23.057     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1691.951        E(kin)=789.709       temperature=984.882    |
 | Etotal =902.242    grad(E)=103.143    E(BOND)=304.499    E(ANGL)=401.593    |
 | E(IMPR)=127.110    E(VDW )=19.611     E(CDIH)=17.948     E(NOE )=31.481     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1717.674        E(kin)=802.895       temperature=1001.326   |
 | Etotal =914.779    grad(E)=101.969    E(BOND)=307.978    E(ANGL)=445.217    |
 | E(IMPR)=100.459    E(VDW )=21.705     E(CDIH)=16.852     E(NOE )=22.568     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1689.792        E(kin)=772.470       temperature=963.382    |
 | Etotal =917.322    grad(E)=100.485    E(BOND)=270.024    E(ANGL)=467.544    |
 | E(IMPR)=115.340    E(VDW )=22.754     E(CDIH)=21.967     E(NOE )=19.694     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1707.149        E(kin)=779.368       temperature=971.985    |
 | Etotal =927.781    grad(E)=99.201     E(BOND)=275.126    E(ANGL)=439.537    |
 | E(IMPR)=135.433    E(VDW )=21.064     E(CDIH)=24.037     E(NOE )=32.583     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1708.396        E(kin)=800.923       temperature=998.866    |
 | Etotal =907.473    grad(E)=101.400    E(BOND)=264.038    E(ANGL)=456.482    |
 | E(IMPR)=111.132    E(VDW )=19.704     E(CDIH)=28.004     E(NOE )=28.114     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1684.348        E(kin)=814.418       temperature=1015.697   |
 | Etotal =869.931    grad(E)=97.534     E(BOND)=289.871    E(ANGL)=393.210    |
 | E(IMPR)=121.493    E(VDW )=16.630     E(CDIH)=27.696     E(NOE )=21.030     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1690.996        E(kin)=858.852       temperature=1071.113   |
 | Etotal =832.144    grad(E)=95.090     E(BOND)=306.242    E(ANGL)=371.132    |
 | E(IMPR)=89.561     E(VDW )=15.191     E(CDIH)=24.952     E(NOE )=25.066     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1688.051        E(kin)=765.140       temperature=954.240    |
 | Etotal =922.911    grad(E)=98.858     E(BOND)=318.226    E(ANGL)=417.420    |
 | E(IMPR)=113.403    E(VDW )=15.063     E(CDIH)=25.067     E(NOE )=33.733     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1695.981        E(kin)=768.030       temperature=957.844    |
 | Etotal =927.951    grad(E)=100.181    E(BOND)=319.872    E(ANGL)=416.995    |
 | E(IMPR)=115.200    E(VDW )=15.551     E(CDIH)=32.828     E(NOE )=27.505     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1660.383        E(kin)=843.372       temperature=1051.807   |
 | Etotal =817.011    grad(E)=90.881     E(BOND)=290.550    E(ANGL)=343.722    |
 | E(IMPR)=117.642    E(VDW )=14.862     E(CDIH)=28.505     E(NOE )=21.729     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1674.107        E(kin)=785.906       temperature=980.138    |
 | Etotal =888.201    grad(E)=97.746     E(BOND)=335.087    E(ANGL)=384.763    |
 | E(IMPR)=117.795    E(VDW )=16.986     E(CDIH)=18.732     E(NOE )=14.839     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1696.292        E(kin)=807.825       temperature=1007.474   |
 | Etotal =888.467    grad(E)=99.936     E(BOND)=287.729    E(ANGL)=422.151    |
 | E(IMPR)=113.541    E(VDW )=16.974     E(CDIH)=21.080     E(NOE )=26.992     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1700.969        E(kin)=853.019       temperature=1063.838   |
 | Etotal =847.950    grad(E)=97.767     E(BOND)=268.309    E(ANGL)=381.987    |
 | E(IMPR)=122.225    E(VDW )=15.420     E(CDIH)=26.177     E(NOE )=33.832     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1686.603        E(kin)=824.755       temperature=1028.589   |
 | Etotal =861.848    grad(E)=95.460     E(BOND)=323.066    E(ANGL)=373.157    |
 | E(IMPR)=102.296    E(VDW )=16.041     E(CDIH)=27.937     E(NOE )=19.352     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1690.650        E(kin)=784.716       temperature=978.654    |
 | Etotal =905.934    grad(E)=97.789     E(BOND)=310.515    E(ANGL)=424.503    |
 | E(IMPR)=108.708    E(VDW )=15.011     E(CDIH)=25.989     E(NOE )=21.208     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1663.581        E(kin)=769.376       temperature=959.523    |
 | Etotal =894.205    grad(E)=98.380     E(BOND)=335.025    E(ANGL)=429.902    |
 | E(IMPR)=81.340     E(VDW )=14.754     E(CDIH)=18.739     E(NOE )=14.444     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1669.573        E(kin)=773.452       temperature=964.607    |
 | Etotal =896.121    grad(E)=100.039    E(BOND)=301.998    E(ANGL)=416.753    |
 | E(IMPR)=117.907    E(VDW )=15.463     E(CDIH)=20.289     E(NOE )=23.711     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1670.176        E(kin)=806.102       temperature=1005.326   |
 | Etotal =864.074    grad(E)=99.192     E(BOND)=263.227    E(ANGL)=453.150    |
 | E(IMPR)=91.570     E(VDW )=17.052     E(CDIH)=15.806     E(NOE )=23.269     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1664.241        E(kin)=818.307       temperature=1020.547   |
 | Etotal =845.935    grad(E)=94.874     E(BOND)=300.562    E(ANGL)=382.705    |
 | E(IMPR)=101.679    E(VDW )=18.460     E(CDIH)=20.571     E(NOE )=21.958     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1683.656        E(kin)=787.628       temperature=982.286    |
 | Etotal =896.028    grad(E)=98.164     E(BOND)=263.553    E(ANGL)=460.901    |
 | E(IMPR)=115.287    E(VDW )=18.259     E(CDIH)=24.587     E(NOE )=13.441     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1703.298        E(kin)=771.840       temperature=962.597    |
 | Etotal =931.457    grad(E)=102.814    E(BOND)=319.828    E(ANGL)=449.009    |
 | E(IMPR)=108.215    E(VDW )=18.530     E(CDIH)=24.347     E(NOE )=11.528     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1674.632        E(kin)=763.910       temperature=952.707    |
 | Etotal =910.722    grad(E)=98.225     E(BOND)=289.774    E(ANGL)=465.595    |
 | E(IMPR)=98.234     E(VDW )=17.987     E(CDIH)=20.182     E(NOE )=18.950     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1672.716        E(kin)=807.468       temperature=1007.029   |
 | Etotal =865.248    grad(E)=97.842     E(BOND)=292.721    E(ANGL)=426.587    |
 | E(IMPR)=85.366     E(VDW )=19.387     E(CDIH)=26.214     E(NOE )=14.974     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1712.540        E(kin)=774.883       temperature=966.391    |
 | Etotal =937.657    grad(E)=103.754    E(BOND)=314.972    E(ANGL)=455.277    |
 | E(IMPR)=103.921    E(VDW )=19.830     E(CDIH)=27.359     E(NOE )=16.299     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1686.638        E(kin)=799.726       temperature=997.374    |
 | Etotal =886.912    grad(E)=97.494     E(BOND)=304.525    E(ANGL)=407.638    |
 | E(IMPR)=107.242    E(VDW )=22.261     E(CDIH)=27.879     E(NOE )=17.368     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1682.786        E(kin)=802.575       temperature=1000.927   |
 | Etotal =880.210    grad(E)=94.433     E(BOND)=286.467    E(ANGL)=401.057    |
 | E(IMPR)=119.472    E(VDW )=24.436     E(CDIH)=29.234     E(NOE )=19.545     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1695.218        E(kin)=749.893       temperature=935.225    |
 | Etotal =945.325    grad(E)=101.382    E(BOND)=293.538    E(ANGL)=470.730    |
 | E(IMPR)=118.538    E(VDW )=23.558     E(CDIH)=24.876     E(NOE )=14.084     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1695.524        E(kin)=788.577       temperature=983.469    |
 | Etotal =906.948    grad(E)=99.266     E(BOND)=288.461    E(ANGL)=435.648    |
 | E(IMPR)=112.763    E(VDW )=24.125     E(CDIH)=23.096     E(NOE )=22.855     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1708.026        E(kin)=760.575       temperature=948.547    |
 | Etotal =947.451    grad(E)=102.439    E(BOND)=347.187    E(ANGL)=420.282    |
 | E(IMPR)=114.765    E(VDW )=26.839     E(CDIH)=21.704     E(NOE )=16.673     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1709.230        E(kin)=832.953       temperature=1038.813   |
 | Etotal =876.277    grad(E)=95.440     E(BOND)=281.691    E(ANGL)=421.864    |
 | E(IMPR)=109.257    E(VDW )=25.889     E(CDIH)=19.248     E(NOE )=18.328     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1713.290        E(kin)=808.435       temperature=1008.236   |
 | Etotal =904.855    grad(E)=97.790     E(BOND)=298.533    E(ANGL)=419.517    |
 | E(IMPR)=99.384     E(VDW )=24.915     E(CDIH)=19.858     E(NOE )=42.649     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2518.346        E(kin)=804.420       temperature=1003.228   |
 | Etotal =1713.926   grad(E)=112.676    E(BOND)=319.984    E(ANGL)=425.459    |
 | E(IMPR)=93.978     E(VDW )=19.113     E(CDIH)=836.421    E(NOE )=18.971     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1522.451        E(kin)=756.904       temperature=943.969    |
 | Etotal =765.546    grad(E)=77.169     E(BOND)=206.854    E(ANGL)=316.120    |
 | E(IMPR)=87.387     E(VDW )=10.881     E(CDIH)=46.958     E(NOE )=97.345     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993652     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1526.087        E(kin)=756.904       temperature=943.969    |
 | Etotal =769.183    grad(E)=77.171     E(BOND)=206.854    E(ANGL)=316.120    |
 | E(IMPR)=87.387     E(VDW )=14.518     E(CDIH)=46.958     E(NOE )=97.345     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1563.353        E(kin)=733.395       temperature=914.649    |
 | Etotal =829.958    grad(E)=83.384     E(BOND)=194.568    E(ANGL)=351.666    |
 | E(IMPR)=111.898    E(VDW )=28.601     E(CDIH)=86.581     E(NOE )=56.644     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01628     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1573.588        E(kin)=733.395       temperature=914.649    |
 | Etotal =840.194    grad(E)=83.385     E(BOND)=194.568    E(ANGL)=351.666    |
 | E(IMPR)=111.898    E(VDW )=38.837     E(CDIH)=86.581     E(NOE )=56.644     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1453.564        E(kin)=698.500       temperature=871.130    |
 | Etotal =755.064    grad(E)=79.392     E(BOND)=223.510    E(ANGL)=336.552    |
 | E(IMPR)=79.008     E(VDW )=22.938     E(CDIH)=18.562     E(NOE )=74.494     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02486     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1461.366        E(kin)=698.500       temperature=871.130    |
 | Etotal =762.866    grad(E)=79.400     E(BOND)=223.510    E(ANGL)=336.552    |
 | E(IMPR)=79.008     E(VDW )=30.739     E(CDIH)=18.562     E(NOE )=74.494     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1324.857        E(kin)=635.879       temperature=793.033    |
 | Etotal =688.978    grad(E)=76.676     E(BOND)=176.575    E(ANGL)=305.259    |
 | E(IMPR)=96.477     E(VDW )=16.287     E(CDIH)=34.812     E(NOE )=59.568     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991291     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1329.667        E(kin)=635.879       temperature=793.033    |
 | Etotal =693.789    grad(E)=76.680     E(BOND)=176.575    E(ANGL)=305.259    |
 | E(IMPR)=96.477     E(VDW )=21.098     E(CDIH)=34.812     E(NOE )=59.568     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1295.439        E(kin)=574.281       temperature=716.211    |
 | Etotal =721.159    grad(E)=84.698     E(BOND)=200.163    E(ANGL)=286.984    |
 | E(IMPR)=101.508    E(VDW )=27.687     E(CDIH)=28.776     E(NOE )=76.039     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.954948     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1304.304        E(kin)=574.281       temperature=716.211    |
 | Etotal =730.024    grad(E)=84.706     E(BOND)=200.163    E(ANGL)=286.984    |
 | E(IMPR)=101.508    E(VDW )=36.553     E(CDIH)=28.776     E(NOE )=76.039     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1218.052        E(kin)=579.099       temperature=722.221    |
 | Etotal =638.953    grad(E)=79.524     E(BOND)=174.669    E(ANGL)=276.886    |
 | E(IMPR)=80.062     E(VDW )=20.272     E(CDIH)=22.159     E(NOE )=64.905     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03174     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1223.958        E(kin)=579.099       temperature=722.221    |
 | Etotal =644.859    grad(E)=79.525     E(BOND)=174.669    E(ANGL)=276.886    |
 | E(IMPR)=80.062     E(VDW )=26.179     E(CDIH)=22.159     E(NOE )=64.905     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1153.175        E(kin)=507.905       temperature=633.431    |
 | Etotal =645.270    grad(E)=76.315     E(BOND)=189.654    E(ANGL)=278.748    |
 | E(IMPR)=66.750     E(VDW )=28.494     E(CDIH)=46.960     E(NOE )=34.664     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.974509     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1161.447        E(kin)=507.905       temperature=633.431    |
 | Etotal =653.542    grad(E)=76.311     E(BOND)=189.654    E(ANGL)=278.748    |
 | E(IMPR)=66.750     E(VDW )=36.766     E(CDIH)=46.960     E(NOE )=34.664     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1059.709        E(kin)=487.451       temperature=607.922    |
 | Etotal =572.258    grad(E)=72.252     E(BOND)=155.442    E(ANGL)=259.643    |
 | E(IMPR)=51.437     E(VDW )=25.957     E(CDIH)=18.255     E(NOE )=61.524     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01320     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1066.603        E(kin)=487.451       temperature=607.922    |
 | Etotal =579.152    grad(E)=72.263     E(BOND)=155.442    E(ANGL)=259.643    |
 | E(IMPR)=51.437     E(VDW )=32.850     E(CDIH)=18.255     E(NOE )=61.524     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1018.216        E(kin)=436.805       temperature=544.759    |
 | Etotal =581.412    grad(E)=73.924     E(BOND)=149.618    E(ANGL)=261.387    |
 | E(IMPR)=65.106     E(VDW )=23.937     E(CDIH)=30.146     E(NOE )=51.217     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990470     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1023.755        E(kin)=436.805       temperature=544.759    |
 | Etotal =586.950    grad(E)=73.918     E(BOND)=149.618    E(ANGL)=261.387    |
 | E(IMPR)=65.106     E(VDW )=29.475     E(CDIH)=30.146     E(NOE )=51.217     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=911.038         E(kin)=406.522       temperature=506.992    |
 | Etotal =504.516    grad(E)=68.870     E(BOND)=147.259    E(ANGL)=193.090    |
 | E(IMPR)=68.595     E(VDW )=31.301     E(CDIH)=21.593     E(NOE )=42.677     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01398     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=918.743         E(kin)=406.522       temperature=506.992    |
 | Etotal =512.221    grad(E)=68.877     E(BOND)=147.259    E(ANGL)=193.090    |
 | E(IMPR)=68.595     E(VDW )=39.007     E(CDIH)=21.593     E(NOE )=42.677     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=845.395         E(kin)=378.878       temperature=472.516    |
 | Etotal =466.517    grad(E)=65.331     E(BOND)=113.995    E(ANGL)=203.625    |
 | E(IMPR)=42.438     E(VDW )=27.036     E(CDIH)=18.080     E(NOE )=61.344     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05003     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=850.569         E(kin)=378.878       temperature=472.516    |
 | Etotal =471.691    grad(E)=65.371     E(BOND)=113.995    E(ANGL)=203.625    |
 | E(IMPR)=42.438     E(VDW )=32.210     E(CDIH)=18.080     E(NOE )=61.344     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=758.486         E(kin)=316.321       temperature=394.498    |
 | Etotal =442.165    grad(E)=61.933     E(BOND)=123.958    E(ANGL)=177.193    |
 | E(IMPR)=42.418     E(VDW )=29.822     E(CDIH)=18.845     E(NOE )=49.929     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986245     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=764.831         E(kin)=316.321       temperature=394.498    |
 | Etotal =448.510    grad(E)=61.982     E(BOND)=123.958    E(ANGL)=177.193    |
 | E(IMPR)=42.418     E(VDW )=36.167     E(CDIH)=18.845     E(NOE )=49.929     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=686.250         E(kin)=283.517       temperature=353.587    |
 | Etotal =402.733    grad(E)=60.112     E(BOND)=98.173     E(ANGL)=158.452    |
 | E(IMPR)=46.929     E(VDW )=18.556     E(CDIH)=21.709     E(NOE )=58.915     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01025     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=688.233         E(kin)=283.517       temperature=353.587    |
 | Etotal =404.716    grad(E)=60.133     E(BOND)=98.173     E(ANGL)=158.452    |
 | E(IMPR)=46.929     E(VDW )=20.539     E(CDIH)=21.709     E(NOE )=58.915     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=594.044         E(kin)=241.385       temperature=301.042    |
 | Etotal =352.660    grad(E)=53.592     E(BOND)=84.606     E(ANGL)=127.996    |
 | E(IMPR)=41.905     E(VDW )=20.025     E(CDIH)=10.739     E(NOE )=67.388     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00347     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=596.011         E(kin)=241.385       temperature=301.042    |
 | Etotal =354.626    grad(E)=53.608     E(BOND)=84.606     E(ANGL)=127.996    |
 | E(IMPR)=41.905     E(VDW )=21.992     E(CDIH)=10.739     E(NOE )=67.388     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=510.879         E(kin)=202.668       temperature=252.757    |
 | Etotal =308.210    grad(E)=48.011     E(BOND)=72.766     E(ANGL)=116.859    |
 | E(IMPR)=33.028     E(VDW )=13.110     E(CDIH)=14.723     E(NOE )=57.725     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01103     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=510.711         E(kin)=202.668       temperature=252.757    |
 | Etotal =308.043    grad(E)=48.017     E(BOND)=72.766     E(ANGL)=116.859    |
 | E(IMPR)=33.028     E(VDW )=12.943     E(CDIH)=14.723     E(NOE )=57.725     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=435.518         E(kin)=166.284       temperature=207.380    |
 | Etotal =269.234    grad(E)=43.732     E(BOND)=64.269     E(ANGL)=97.652     |
 | E(IMPR)=24.612     E(VDW )=11.083     E(CDIH)=15.126     E(NOE )=56.491     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03690     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=435.173         E(kin)=166.284       temperature=207.380    |
 | Etotal =268.889    grad(E)=43.752     E(BOND)=64.269     E(ANGL)=97.652     |
 | E(IMPR)=24.612     E(VDW )=10.738     E(CDIH)=15.126     E(NOE )=56.491     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=345.405         E(kin)=122.133       temperature=152.317    |
 | Etotal =223.273    grad(E)=38.055     E(BOND)=45.604     E(ANGL)=75.193     |
 | E(IMPR)=20.212     E(VDW )=8.966      E(CDIH)=14.889     E(NOE )=58.409     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01545     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=344.422         E(kin)=122.133       temperature=152.317    |
 | Etotal =222.289    grad(E)=38.024     E(BOND)=45.604     E(ANGL)=75.193     |
 | E(IMPR)=20.212     E(VDW )=7.983      E(CDIH)=14.889     E(NOE )=58.409     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=261.040         E(kin)=77.820        temperature=97.053     |
 | Etotal =183.220    grad(E)=31.510     E(BOND)=37.353     E(ANGL)=59.750     |
 | E(IMPR)=12.541     E(VDW )=3.834      E(CDIH)=9.374      E(NOE )=60.368     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.970531     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =126.478    grad(E)=3.090      E(BOND)=4.910      E(ANGL)=22.904     |
 | E(IMPR)=3.500      E(VDW )=23.854     E(CDIH)=10.261     E(NOE )=61.049     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.194    grad(E)=2.674      E(BOND)=4.548      E(ANGL)=20.621     |
 | E(IMPR)=3.360      E(VDW )=20.842     E(CDIH)=11.300     E(NOE )=60.522     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.977    grad(E)=1.245      E(BOND)=4.432      E(ANGL)=19.521     |
 | E(IMPR)=2.963      E(VDW )=19.341     E(CDIH)=11.273     E(NOE )=61.447     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.476    grad(E)=1.156      E(BOND)=4.299      E(ANGL)=19.178     |
 | E(IMPR)=2.880      E(VDW )=18.653     E(CDIH)=11.279     E(NOE )=61.188     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.338    grad(E)=1.319      E(BOND)=4.222      E(ANGL)=19.279     |
 | E(IMPR)=3.105      E(VDW )=17.644     E(CDIH)=11.846     E(NOE )=60.242     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.784    grad(E)=1.457      E(BOND)=4.146      E(ANGL)=19.387     |
 | E(IMPR)=3.101      E(VDW )=16.119     E(CDIH)=11.880     E(NOE )=60.150     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.706    grad(E)=1.013      E(BOND)=3.824      E(ANGL)=19.134     |
 | E(IMPR)=2.923      E(VDW )=15.374     E(CDIH)=11.876     E(NOE )=60.576     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.935    grad(E)=0.641      E(BOND)=3.779      E(ANGL)=18.904     |
 | E(IMPR)=2.908      E(VDW )=14.834     E(CDIH)=12.077     E(NOE )=60.433     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.448    grad(E)=0.620      E(BOND)=3.777      E(ANGL)=18.489     |
 | E(IMPR)=2.854      E(VDW )=14.660     E(CDIH)=12.179     E(NOE )=60.489     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.040    grad(E)=0.430      E(BOND)=3.751      E(ANGL)=18.157     |
 | E(IMPR)=2.853      E(VDW )=14.579     E(CDIH)=11.811     E(NOE )=60.889     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.713    grad(E)=0.625      E(BOND)=3.673      E(ANGL)=17.933     |
 | E(IMPR)=2.818      E(VDW )=14.618     E(CDIH)=11.523     E(NOE )=61.148     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.354    grad(E)=0.580      E(BOND)=3.678      E(ANGL)=17.954     |
 | E(IMPR)=2.902      E(VDW )=14.325     E(CDIH)=11.506     E(NOE )=60.989     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.012    grad(E)=0.626      E(BOND)=3.621      E(ANGL)=18.282     |
 | E(IMPR)=2.960      E(VDW )=13.916     E(CDIH)=11.614     E(NOE )=60.619     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.725    grad(E)=0.505      E(BOND)=3.715      E(ANGL)=18.573     |
 | E(IMPR)=2.960      E(VDW )=13.611     E(CDIH)=11.505     E(NOE )=60.362     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.413    grad(E)=0.545      E(BOND)=3.785      E(ANGL)=18.397     |
 | E(IMPR)=2.969      E(VDW )=13.519     E(CDIH)=11.212     E(NOE )=60.532     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.240    grad(E)=0.332      E(BOND)=3.657      E(ANGL)=18.029     |
 | E(IMPR)=2.949      E(VDW )=13.556     E(CDIH)=11.202     E(NOE )=60.847     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.155    grad(E)=0.330      E(BOND)=3.584      E(ANGL)=17.893     |
 | E(IMPR)=2.890      E(VDW )=13.540     E(CDIH)=11.244     E(NOE )=61.003     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.029    grad(E)=0.397      E(BOND)=3.578      E(ANGL)=17.647     |
 | E(IMPR)=2.901      E(VDW )=13.578     E(CDIH)=11.259     E(NOE )=61.066     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0001 -----------------------
 | Etotal =109.893    grad(E)=0.365      E(BOND)=3.541      E(ANGL)=17.535     |
 | E(IMPR)=2.831      E(VDW )=13.617     E(CDIH)=11.209     E(NOE )=61.159     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.777    grad(E)=0.351      E(BOND)=3.521      E(ANGL)=17.406     |
 | E(IMPR)=2.853      E(VDW )=13.581     E(CDIH)=11.090     E(NOE )=61.326     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.613    grad(E)=0.463      E(BOND)=3.613      E(ANGL)=17.461     |
 | E(IMPR)=2.883      E(VDW )=13.553     E(CDIH)=10.991     E(NOE )=61.113     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.425    grad(E)=0.403      E(BOND)=3.630      E(ANGL)=17.702     |
 | E(IMPR)=2.918      E(VDW )=13.544     E(CDIH)=11.089     E(NOE )=60.542     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.319    grad(E)=0.370      E(BOND)=3.581      E(ANGL)=17.604     |
 | E(IMPR)=2.912      E(VDW )=13.611     E(CDIH)=11.089     E(NOE )=60.523     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.157    grad(E)=0.487      E(BOND)=3.568      E(ANGL)=17.531     |
 | E(IMPR)=2.891      E(VDW )=13.605     E(CDIH)=11.100     E(NOE )=60.462     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.995    grad(E)=0.511      E(BOND)=3.479      E(ANGL)=17.476     |
 | E(IMPR)=2.925      E(VDW )=13.600     E(CDIH)=11.185     E(NOE )=60.331     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.599    grad(E)=0.617      E(BOND)=3.543      E(ANGL)=17.357     |
 | E(IMPR)=2.934      E(VDW )=13.754     E(CDIH)=11.097     E(NOE )=59.914     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.355    grad(E)=0.514      E(BOND)=3.551      E(ANGL)=17.473     |
 | E(IMPR)=2.978      E(VDW )=13.815     E(CDIH)=11.142     E(NOE )=59.396     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.101    grad(E)=0.630      E(BOND)=3.492      E(ANGL)=17.629     |
 | E(IMPR)=2.974      E(VDW )=13.733     E(CDIH)=11.136     E(NOE )=59.136     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =107.834    grad(E)=0.626      E(BOND)=3.523      E(ANGL)=17.792     |
 | E(IMPR)=3.001      E(VDW )=13.372     E(CDIH)=11.067     E(NOE )=59.078     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =107.558    grad(E)=0.570      E(BOND)=3.566      E(ANGL)=17.920     |
 | E(IMPR)=2.954      E(VDW )=13.225     E(CDIH)=11.069     E(NOE )=58.825     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =107.263    grad(E)=0.653      E(BOND)=3.519      E(ANGL)=17.930     |
 | E(IMPR)=2.962      E(VDW )=12.998     E(CDIH)=11.106     E(NOE )=58.747     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =106.993    grad(E)=0.591      E(BOND)=3.473      E(ANGL)=17.724     |
 | E(IMPR)=3.043      E(VDW )=13.113     E(CDIH)=11.126     E(NOE )=58.513     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0001 -----------------------
 | Etotal =106.869    grad(E)=0.330      E(BOND)=3.466      E(ANGL)=17.667     |
 | E(IMPR)=3.001      E(VDW )=13.008     E(CDIH)=11.025     E(NOE )=58.702     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =106.788    grad(E)=0.220      E(BOND)=3.415      E(ANGL)=17.551     |
 | E(IMPR)=3.037      E(VDW )=12.974     E(CDIH)=10.957     E(NOE )=58.854     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =106.716    grad(E)=0.322      E(BOND)=3.373      E(ANGL)=17.551     |
 | E(IMPR)=3.011      E(VDW )=12.942     E(CDIH)=10.970     E(NOE )=58.868     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =106.605    grad(E)=0.291      E(BOND)=3.336      E(ANGL)=17.620     |
 | E(IMPR)=3.005      E(VDW )=12.925     E(CDIH)=10.924     E(NOE )=58.796     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =106.515    grad(E)=0.312      E(BOND)=3.326      E(ANGL)=17.715     |
 | E(IMPR)=3.006      E(VDW )=12.797     E(CDIH)=10.845     E(NOE )=58.826     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =106.370    grad(E)=0.403      E(BOND)=3.459      E(ANGL)=17.779     |
 | E(IMPR)=3.079      E(VDW )=12.621     E(CDIH)=10.916     E(NOE )=58.516     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =106.225    grad(E)=0.379      E(BOND)=3.440      E(ANGL)=17.820     |
 | E(IMPR)=3.152      E(VDW )=12.573     E(CDIH)=11.008     E(NOE )=58.231     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =106.136    grad(E)=0.385      E(BOND)=3.331      E(ANGL)=17.758     |
 | E(IMPR)=3.100      E(VDW )=12.593     E(CDIH)=11.002     E(NOE )=58.352     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.105 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.105  E(NOE)=  42.767

 NOEPRI: RMS diff. =   0.085,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.085,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.850496E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.280  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.785
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.069  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.693
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.743
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.74313     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.003
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.349926E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.485
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.484837     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.377
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.377249     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_88.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_88.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    89.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.197764645E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.20671     -0.10491     -0.13219
         ang. mom. [amu A/ps]  :  16705.96597-153809.06583 113600.48001
         kin. ener. [Kcal/mol] :      2.28911
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1629.941        E(kin)=850.412       temperature=1060.587   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2008.952        E(kin)=783.568       temperature=977.223    |
 | Etotal =1225.384   grad(E)=64.178     E(BOND)=265.221    E(ANGL)=404.498    |
 | E(IMPR)=78.419     E(VDW )=10.285     E(CDIH)=161.605    E(NOE )=305.355    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1878.040        E(kin)=828.985       temperature=1033.865   |
 | Etotal =1049.054   grad(E)=58.677     E(BOND)=206.997    E(ANGL)=363.203    |
 | E(IMPR)=88.342     E(VDW )=14.941     E(CDIH)=120.680    E(NOE )=254.891    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1833.883        E(kin)=799.350       temperature=996.905    |
 | Etotal =1034.533   grad(E)=60.475     E(BOND)=202.658    E(ANGL)=475.154    |
 | E(IMPR)=71.537     E(VDW )=17.953     E(CDIH)=88.093     E(NOE )=179.138    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1746.442        E(kin)=798.451       temperature=995.784    |
 | Etotal =947.991    grad(E)=60.033     E(BOND)=209.230    E(ANGL)=366.360    |
 | E(IMPR)=89.345     E(VDW )=19.103     E(CDIH)=77.689     E(NOE )=186.264    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1762.382        E(kin)=802.337       temperature=1000.631   |
 | Etotal =960.044    grad(E)=60.459     E(BOND)=224.206    E(ANGL)=339.680    |
 | E(IMPR)=82.017     E(VDW )=19.703     E(CDIH)=96.108     E(NOE )=198.330    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1761.115        E(kin)=820.741       temperature=1023.583   |
 | Etotal =940.374    grad(E)=60.776     E(BOND)=217.748    E(ANGL)=386.677    |
 | E(IMPR)=62.990     E(VDW )=22.293     E(CDIH)=101.378    E(NOE )=149.287    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1692.997        E(kin)=823.697       temperature=1027.269   |
 | Etotal =869.300    grad(E)=56.567     E(BOND)=206.560    E(ANGL)=332.092    |
 | E(IMPR)=94.607     E(VDW )=22.793     E(CDIH)=98.048     E(NOE )=115.202    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1693.837        E(kin)=764.573       temperature=953.533    |
 | Etotal =929.264    grad(E)=59.562     E(BOND)=217.070    E(ANGL)=368.541    |
 | E(IMPR)=71.920     E(VDW )=20.463     E(CDIH)=100.021    E(NOE )=151.248    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1726.694        E(kin)=810.988       temperature=1011.420   |
 | Etotal =915.706    grad(E)=57.432     E(BOND)=206.907    E(ANGL)=348.497    |
 | E(IMPR)=96.021     E(VDW )=22.420     E(CDIH)=94.906     E(NOE )=146.955    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1714.176        E(kin)=792.139       temperature=987.912    |
 | Etotal =922.036    grad(E)=60.850     E(BOND)=216.679    E(ANGL)=380.476    |
 | E(IMPR)=93.670     E(VDW )=23.894     E(CDIH)=91.607     E(NOE )=115.711    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1706.167        E(kin)=781.870       temperature=975.105    |
 | Etotal =924.296    grad(E)=57.138     E(BOND)=212.198    E(ANGL)=344.503    |
 | E(IMPR)=89.844     E(VDW )=21.755     E(CDIH)=111.230    E(NOE )=144.766    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1741.688        E(kin)=814.207       temperature=1015.434   |
 | Etotal =927.481    grad(E)=59.186     E(BOND)=232.141    E(ANGL)=327.169    |
 | E(IMPR)=98.260     E(VDW )=21.009     E(CDIH)=105.833    E(NOE )=143.070    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1649.297        E(kin)=789.874       temperature=985.087    |
 | Etotal =859.423    grad(E)=59.127     E(BOND)=212.159    E(ANGL)=387.170    |
 | E(IMPR)=73.188     E(VDW )=20.651     E(CDIH)=114.860    E(NOE )=51.395     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1605.274        E(kin)=820.072       temperature=1022.748   |
 | Etotal =785.203    grad(E)=56.858     E(BOND)=201.756    E(ANGL)=345.854    |
 | E(IMPR)=93.909     E(VDW )=21.282     E(CDIH)=66.293     E(NOE )=56.109     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1513.930        E(kin)=827.545       temperature=1032.069   |
 | Etotal =686.385    grad(E)=53.456     E(BOND)=196.739    E(ANGL)=280.073    |
 | E(IMPR)=88.660     E(VDW )=22.567     E(CDIH)=61.118     E(NOE )=37.228     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1531.632        E(kin)=807.193       temperature=1006.686   |
 | Etotal =724.439    grad(E)=54.656     E(BOND)=199.130    E(ANGL)=305.016    |
 | E(IMPR)=67.046     E(VDW )=24.747     E(CDIH)=82.145     E(NOE )=46.355     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1577.471        E(kin)=778.308       temperature=970.662    |
 | Etotal =799.163    grad(E)=56.604     E(BOND)=222.015    E(ANGL)=335.737    |
 | E(IMPR)=104.249    E(VDW )=26.582     E(CDIH)=61.769     E(NOE )=48.811     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1601.932        E(kin)=797.736       temperature=994.893    |
 | Etotal =804.196    grad(E)=54.584     E(BOND)=191.837    E(ANGL)=385.816    |
 | E(IMPR)=89.068     E(VDW )=28.307     E(CDIH)=57.528     E(NOE )=51.640     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1614.581        E(kin)=805.219       temperature=1004.224   |
 | Etotal =809.362    grad(E)=60.206     E(BOND)=232.804    E(ANGL)=337.127    |
 | E(IMPR)=101.581    E(VDW )=27.973     E(CDIH)=55.876     E(NOE )=54.001     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1552.286        E(kin)=841.821       temperature=1049.873   |
 | Etotal =710.465    grad(E)=55.867     E(BOND)=212.584    E(ANGL)=297.637    |
 | E(IMPR)=70.513     E(VDW )=27.520     E(CDIH)=46.696     E(NOE )=55.515     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1593.730        E(kin)=777.956       temperature=970.224    |
 | Etotal =815.774    grad(E)=58.260     E(BOND)=207.880    E(ANGL)=404.897    |
 | E(IMPR)=99.916     E(VDW )=26.583     E(CDIH)=46.618     E(NOE )=29.880     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1589.997        E(kin)=810.442       temperature=1010.738   |
 | Etotal =779.556    grad(E)=53.943     E(BOND)=189.746    E(ANGL)=418.612    |
 | E(IMPR)=86.993     E(VDW )=25.837     E(CDIH)=40.245     E(NOE )=18.122     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1543.718        E(kin)=812.188       temperature=1012.916   |
 | Etotal =731.530    grad(E)=57.385     E(BOND)=196.171    E(ANGL)=351.991    |
 | E(IMPR)=85.735     E(VDW )=25.156     E(CDIH)=43.851     E(NOE )=28.626     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1521.428        E(kin)=794.750       temperature=991.168    |
 | Etotal =726.678    grad(E)=55.876     E(BOND)=196.021    E(ANGL)=344.339    |
 | E(IMPR)=75.690     E(VDW )=22.319     E(CDIH)=63.163     E(NOE )=25.145     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1581.567        E(kin)=798.332       temperature=995.635    |
 | Etotal =783.235    grad(E)=59.711     E(BOND)=214.442    E(ANGL)=352.280    |
 | E(IMPR)=87.407     E(VDW )=17.274     E(CDIH)=69.771     E(NOE )=42.061     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1564.314        E(kin)=797.415       temperature=994.492    |
 | Etotal =766.899    grad(E)=54.739     E(BOND)=169.971    E(ANGL)=383.382    |
 | E(IMPR)=107.225    E(VDW )=19.672     E(CDIH)=51.608     E(NOE )=35.041     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1563.827        E(kin)=805.032       temperature=1003.992   |
 | Etotal =758.795    grad(E)=58.556     E(BOND)=210.825    E(ANGL)=325.858    |
 | E(IMPR)=94.218     E(VDW )=18.599     E(CDIH)=55.006     E(NOE )=54.289     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1554.659        E(kin)=821.021       temperature=1023.931   |
 | Etotal =733.638    grad(E)=54.760     E(BOND)=187.377    E(ANGL)=338.390    |
 | E(IMPR)=98.141     E(VDW )=16.586     E(CDIH)=48.570     E(NOE )=44.574     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1574.497        E(kin)=785.427       temperature=979.542    |
 | Etotal =789.069    grad(E)=60.771     E(BOND)=233.432    E(ANGL)=377.205    |
 | E(IMPR)=80.562     E(VDW )=20.310     E(CDIH)=37.103     E(NOE )=40.457     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1614.716        E(kin)=812.682       temperature=1013.533   |
 | Etotal =802.033    grad(E)=57.989     E(BOND)=203.967    E(ANGL)=377.177    |
 | E(IMPR)=89.195     E(VDW )=23.129     E(CDIH)=73.133     E(NOE )=35.433     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1605.849        E(kin)=843.967       temperature=1052.549   |
 | Etotal =761.882    grad(E)=56.287     E(BOND)=186.913    E(ANGL)=368.771    |
 | E(IMPR)=81.464     E(VDW )=24.044     E(CDIH)=57.050     E(NOE )=43.640     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1618.492        E(kin)=841.258       temperature=1049.170   |
 | Etotal =777.234    grad(E)=57.252     E(BOND)=214.255    E(ANGL)=369.659    |
 | E(IMPR)=65.882     E(VDW )=25.869     E(CDIH)=63.095     E(NOE )=38.473     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1567.375        E(kin)=798.722       temperature=996.122    |
 | Etotal =768.653    grad(E)=58.224     E(BOND)=200.239    E(ANGL)=364.196    |
 | E(IMPR)=91.466     E(VDW )=27.182     E(CDIH)=51.980     E(NOE )=33.591     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1583.420        E(kin)=808.517       temperature=1008.338   |
 | Etotal =774.903    grad(E)=57.739     E(BOND)=209.587    E(ANGL)=365.730    |
 | E(IMPR)=77.011     E(VDW )=24.062     E(CDIH)=64.962     E(NOE )=33.551     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1580.614        E(kin)=803.520       temperature=1002.106   |
 | Etotal =777.094    grad(E)=58.616     E(BOND)=220.680    E(ANGL)=359.992    |
 | E(IMPR)=68.999     E(VDW )=24.488     E(CDIH)=66.610     E(NOE )=36.324     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1594.842        E(kin)=822.977       temperature=1026.371   |
 | Etotal =771.865    grad(E)=58.615     E(BOND)=215.128    E(ANGL)=355.095    |
 | E(IMPR)=87.756     E(VDW )=25.273     E(CDIH)=60.369     E(NOE )=28.244     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1606.505        E(kin)=810.378       temperature=1010.659   |
 | Etotal =796.127    grad(E)=58.633     E(BOND)=210.970    E(ANGL)=379.281    |
 | E(IMPR)=72.770     E(VDW )=26.428     E(CDIH)=63.354     E(NOE )=43.324     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1613.326        E(kin)=814.460       temperature=1015.749   |
 | Etotal =798.867    grad(E)=62.485     E(BOND)=222.137    E(ANGL)=383.005    |
 | E(IMPR)=63.146     E(VDW )=25.646     E(CDIH)=61.755     E(NOE )=43.178     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1589.764        E(kin)=798.284       temperature=995.575    |
 | Etotal =791.480    grad(E)=58.894     E(BOND)=208.866    E(ANGL)=386.715    |
 | E(IMPR)=82.604     E(VDW )=26.054     E(CDIH)=64.002     E(NOE )=23.238     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1576.404        E(kin)=819.230       temperature=1021.699   |
 | Etotal =757.174    grad(E)=57.364     E(BOND)=214.252    E(ANGL)=361.543    |
 | E(IMPR)=76.145     E(VDW )=25.118     E(CDIH)=47.491     E(NOE )=32.624     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1570.787        E(kin)=807.819       temperature=1007.467   |
 | Etotal =762.969    grad(E)=58.464     E(BOND)=198.286    E(ANGL)=351.212    |
 | E(IMPR)=104.184    E(VDW )=24.024     E(CDIH)=46.351     E(NOE )=38.912     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1565.373        E(kin)=814.629       temperature=1015.960   |
 | Etotal =750.745    grad(E)=56.812     E(BOND)=221.748    E(ANGL)=329.185    |
 | E(IMPR)=92.750     E(VDW )=25.742     E(CDIH)=43.789     E(NOE )=37.530     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1560.469        E(kin)=780.759       temperature=973.719    |
 | Etotal =779.711    grad(E)=61.738     E(BOND)=230.233    E(ANGL)=377.736    |
 | E(IMPR)=78.522     E(VDW )=27.962     E(CDIH)=36.758     E(NOE )=28.501     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1564.507        E(kin)=818.086       temperature=1020.272   |
 | Etotal =746.420    grad(E)=56.160     E(BOND)=218.911    E(ANGL)=369.520    |
 | E(IMPR)=65.512     E(VDW )=26.661     E(CDIH)=43.912     E(NOE )=21.905     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1524.492        E(kin)=799.741       temperature=997.393    |
 | Etotal =724.751    grad(E)=56.892     E(BOND)=199.757    E(ANGL)=357.075    |
 | E(IMPR)=70.098     E(VDW )=25.371     E(CDIH)=51.662     E(NOE )=20.787     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1581.896        E(kin)=785.409       temperature=979.519    |
 | Etotal =796.487    grad(E)=58.403     E(BOND)=229.070    E(ANGL)=369.315    |
 | E(IMPR)=80.898     E(VDW )=26.641     E(CDIH)=55.674     E(NOE )=34.890     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1600.622        E(kin)=813.542       temperature=1014.604   |
 | Etotal =787.080    grad(E)=60.810     E(BOND)=220.675    E(ANGL)=378.350    |
 | E(IMPR)=68.610     E(VDW )=30.885     E(CDIH)=50.992     E(NOE )=37.568     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1599.267        E(kin)=736.022       temperature=917.926    |
 | Etotal =863.244    grad(E)=61.187     E(BOND)=236.753    E(ANGL)=417.913    |
 | E(IMPR)=102.847    E(VDW )=34.758     E(CDIH)=47.442     E(NOE )=23.531     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1633.460        E(kin)=827.642       temperature=1032.190   |
 | Etotal =805.818    grad(E)=61.208     E(BOND)=257.460    E(ANGL)=348.582    |
 | E(IMPR)=87.045     E(VDW )=36.635     E(CDIH)=52.913     E(NOE )=23.182     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1570.930        E(kin)=809.290       temperature=1009.302   |
 | Etotal =761.640    grad(E)=57.083     E(BOND)=193.403    E(ANGL)=356.274    |
 | E(IMPR)=93.595     E(VDW )=27.695     E(CDIH)=48.468     E(NOE )=42.205     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1565.983        E(kin)=795.091       temperature=991.593    |
 | Etotal =770.892    grad(E)=59.657     E(BOND)=210.717    E(ANGL)=411.845    |
 | E(IMPR)=57.147     E(VDW )=26.462     E(CDIH)=46.479     E(NOE )=18.243     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1590.368        E(kin)=795.685       temperature=992.334    |
 | Etotal =794.683    grad(E)=59.268     E(BOND)=246.691    E(ANGL)=383.960    |
 | E(IMPR)=70.875     E(VDW )=24.633     E(CDIH)=43.114     E(NOE )=25.410     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1589.087        E(kin)=815.831       temperature=1017.459   |
 | Etotal =773.257    grad(E)=58.564     E(BOND)=238.538    E(ANGL)=341.123    |
 | E(IMPR)=94.577     E(VDW )=23.021     E(CDIH)=39.434     E(NOE )=36.563     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1578.113        E(kin)=798.537       temperature=995.891    |
 | Etotal =779.576    grad(E)=62.590     E(BOND)=225.479    E(ANGL)=373.564    |
 | E(IMPR)=90.730     E(VDW )=24.639     E(CDIH)=38.852     E(NOE )=26.312     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1550.500        E(kin)=804.089       temperature=1002.815   |
 | Etotal =746.412    grad(E)=57.953     E(BOND)=203.071    E(ANGL)=342.058    |
 | E(IMPR)=82.601     E(VDW )=22.401     E(CDIH)=61.812     E(NOE )=34.469     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1611.568        E(kin)=781.862       temperature=975.095    |
 | Etotal =829.706    grad(E)=60.253     E(BOND)=224.514    E(ANGL)=411.011    |
 | E(IMPR)=73.240     E(VDW )=23.589     E(CDIH)=59.387     E(NOE )=37.966     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1609.545        E(kin)=832.777       temperature=1038.594   |
 | Etotal =776.768    grad(E)=58.678     E(BOND)=218.969    E(ANGL)=369.476    |
 | E(IMPR)=76.182     E(VDW )=27.798     E(CDIH)=60.631     E(NOE )=23.711     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1593.903        E(kin)=775.787       temperature=967.519    |
 | Etotal =818.116    grad(E)=60.981     E(BOND)=220.894    E(ANGL)=394.357    |
 | E(IMPR)=85.024     E(VDW )=29.786     E(CDIH)=60.412     E(NOE )=27.642     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1602.954        E(kin)=798.959       temperature=996.418    |
 | Etotal =803.995    grad(E)=62.683     E(BOND)=229.788    E(ANGL)=398.690    |
 | E(IMPR)=84.884     E(VDW )=32.095     E(CDIH)=40.993     E(NOE )=17.544     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1602.934        E(kin)=823.573       temperature=1027.115   |
 | Etotal =779.360    grad(E)=60.832     E(BOND)=246.912    E(ANGL)=367.940    |
 | E(IMPR)=80.054     E(VDW )=30.673     E(CDIH)=33.005     E(NOE )=20.776     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1566.666        E(kin)=806.662       temperature=1006.024   |
 | Etotal =760.005    grad(E)=61.289     E(BOND)=217.546    E(ANGL)=376.205    |
 | E(IMPR)=82.395     E(VDW )=28.935     E(CDIH)=33.377     E(NOE )=21.545     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1587.695        E(kin)=794.273       temperature=990.574    |
 | Etotal =793.421    grad(E)=63.014     E(BOND)=263.418    E(ANGL)=370.215    |
 | E(IMPR)=69.151     E(VDW )=32.191     E(CDIH)=39.353     E(NOE )=19.093     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1581.905        E(kin)=803.251       temperature=1001.770   |
 | Etotal =778.654    grad(E)=59.289     E(BOND)=229.716    E(ANGL)=369.586    |
 | E(IMPR)=71.200     E(VDW )=36.314     E(CDIH)=48.137     E(NOE )=23.700     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1590.763        E(kin)=773.335       temperature=964.461    |
 | Etotal =817.427    grad(E)=62.220     E(BOND)=245.521    E(ANGL)=385.491    |
 | E(IMPR)=84.797     E(VDW )=39.571     E(CDIH)=49.811     E(NOE )=12.236     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1604.199        E(kin)=821.553       temperature=1024.595   |
 | Etotal =782.647    grad(E)=62.144     E(BOND)=254.902    E(ANGL)=357.546    |
 | E(IMPR)=66.431     E(VDW )=40.349     E(CDIH)=41.063     E(NOE )=22.356     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1582.071        E(kin)=794.792       temperature=991.221    |
 | Etotal =787.279    grad(E)=63.110     E(BOND)=254.660    E(ANGL)=381.857    |
 | E(IMPR)=65.265     E(VDW )=40.444     E(CDIH)=28.916     E(NOE )=16.138     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1590.137        E(kin)=820.273       temperature=1022.999   |
 | Etotal =769.864    grad(E)=60.782     E(BOND)=255.289    E(ANGL)=353.603    |
 | E(IMPR)=68.991     E(VDW )=38.679     E(CDIH)=26.906     E(NOE )=26.395     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1598.877        E(kin)=828.565       temperature=1033.340   |
 | Etotal =770.312    grad(E)=62.546     E(BOND)=256.809    E(ANGL)=336.144    |
 | E(IMPR)=81.551     E(VDW )=39.187     E(CDIH)=28.171     E(NOE )=28.450     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1575.909        E(kin)=808.442       temperature=1008.244   |
 | Etotal =767.467    grad(E)=60.105     E(BOND)=238.613    E(ANGL)=361.912    |
 | E(IMPR)=68.085     E(VDW )=38.588     E(CDIH)=27.796     E(NOE )=32.471     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1584.264        E(kin)=807.904       temperature=1007.573   |
 | Etotal =776.359    grad(E)=62.388     E(BOND)=250.621    E(ANGL)=365.510    |
 | E(IMPR)=74.678     E(VDW )=37.246     E(CDIH)=32.962     E(NOE )=15.342     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1604.799        E(kin)=792.133       temperature=987.905    |
 | Etotal =812.666    grad(E)=62.061     E(BOND)=266.933    E(ANGL)=361.640    |
 | E(IMPR)=83.772     E(VDW )=33.864     E(CDIH)=47.093     E(NOE )=19.364     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1575.292        E(kin)=807.309       temperature=1006.831   |
 | Etotal =767.983    grad(E)=62.582     E(BOND)=227.604    E(ANGL)=368.465    |
 | E(IMPR)=75.562     E(VDW )=31.009     E(CDIH)=32.513     E(NOE )=32.830     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1585.112        E(kin)=787.840       temperature=982.551    |
 | Etotal =797.271    grad(E)=62.203     E(BOND)=253.011    E(ANGL)=353.252    |
 | E(IMPR)=78.357     E(VDW )=28.433     E(CDIH)=29.137     E(NOE )=55.082     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1612.820        E(kin)=807.612       temperature=1007.209   |
 | Etotal =805.208    grad(E)=63.365     E(BOND)=232.633    E(ANGL)=376.922    |
 | E(IMPR)=92.997     E(VDW )=23.882     E(CDIH)=24.238     E(NOE )=54.536     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1602.734        E(kin)=822.425       temperature=1025.683   |
 | Etotal =780.309    grad(E)=62.251     E(BOND)=218.052    E(ANGL)=357.464    |
 | E(IMPR)=86.650     E(VDW )=22.682     E(CDIH)=36.296     E(NOE )=59.163     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1633.152        E(kin)=784.191       temperature=978.000    |
 | Etotal =848.960    grad(E)=64.107     E(BOND)=267.746    E(ANGL)=362.116    |
 | E(IMPR)=90.082     E(VDW )=21.831     E(CDIH)=41.705     E(NOE )=65.481     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1609.775        E(kin)=812.446       temperature=1013.238   |
 | Etotal =797.329    grad(E)=65.784     E(BOND)=264.970    E(ANGL)=361.480    |
 | E(IMPR)=70.194     E(VDW )=20.934     E(CDIH)=27.701     E(NOE )=52.050     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1628.565        E(kin)=796.797       temperature=993.721    |
 | Etotal =831.767    grad(E)=60.412     E(BOND)=211.211    E(ANGL)=442.793    |
 | E(IMPR)=80.621     E(VDW )=20.988     E(CDIH)=24.633     E(NOE )=51.522     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1613.160        E(kin)=809.444       temperature=1009.494   |
 | Etotal =803.716    grad(E)=61.202     E(BOND)=243.757    E(ANGL)=396.345    |
 | E(IMPR)=76.073     E(VDW )=21.020     E(CDIH)=16.071     E(NOE )=50.449     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1603.473        E(kin)=798.086       temperature=995.329    |
 | Etotal =805.387    grad(E)=62.075     E(BOND)=215.151    E(ANGL)=400.797    |
 | E(IMPR)=79.688     E(VDW )=19.458     E(CDIH)=30.014     E(NOE )=60.280     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1636.811        E(kin)=799.553       temperature=997.158    |
 | Etotal =837.258    grad(E)=64.383     E(BOND)=245.440    E(ANGL)=412.829    |
 | E(IMPR)=71.812     E(VDW )=18.697     E(CDIH)=30.385     E(NOE )=58.095     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1623.653        E(kin)=807.757       temperature=1007.390   |
 | Etotal =815.896    grad(E)=61.897     E(BOND)=240.293    E(ANGL)=406.539    |
 | E(IMPR)=85.346     E(VDW )=20.623     E(CDIH)=37.575     E(NOE )=25.520     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1615.960        E(kin)=795.156       temperature=991.674    |
 | Etotal =820.805    grad(E)=64.015     E(BOND)=255.342    E(ANGL)=385.475    |
 | E(IMPR)=83.472     E(VDW )=18.692     E(CDIH)=46.813     E(NOE )=31.011     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1627.665        E(kin)=769.162       temperature=959.256    |
 | Etotal =858.503    grad(E)=65.222     E(BOND)=258.846    E(ANGL)=434.401    |
 | E(IMPR)=66.672     E(VDW )=18.691     E(CDIH)=52.212     E(NOE )=27.682     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1604.878        E(kin)=781.985       temperature=975.248    |
 | Etotal =822.893    grad(E)=63.317     E(BOND)=212.822    E(ANGL)=428.577    |
 | E(IMPR)=87.582     E(VDW )=18.708     E(CDIH)=48.620     E(NOE )=26.585     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1658.303        E(kin)=808.956       temperature=1008.885   |
 | Etotal =849.347    grad(E)=64.346     E(BOND)=273.630    E(ANGL)=395.059    |
 | E(IMPR)=88.955     E(VDW )=19.580     E(CDIH)=48.060     E(NOE )=24.063     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1598.910        E(kin)=801.406       temperature=999.470    |
 | Etotal =797.504    grad(E)=63.894     E(BOND)=277.231    E(ANGL)=353.628    |
 | E(IMPR)=76.771     E(VDW )=16.959     E(CDIH)=49.243     E(NOE )=23.671     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1609.954        E(kin)=804.978       temperature=1003.924   |
 | Etotal =804.976    grad(E)=63.721     E(BOND)=208.073    E(ANGL)=415.003    |
 | E(IMPR)=92.370     E(VDW )=17.191     E(CDIH)=53.339     E(NOE )=18.999     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1578.866        E(kin)=821.707       temperature=1024.787   |
 | Etotal =757.160    grad(E)=60.777     E(BOND)=237.740    E(ANGL)=371.408    |
 | E(IMPR)=74.282     E(VDW )=15.953     E(CDIH)=42.948     E(NOE )=14.828     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1579.726        E(kin)=760.574       temperature=948.546    |
 | Etotal =819.152    grad(E)=65.085     E(BOND)=280.931    E(ANGL)=381.700    |
 | E(IMPR)=81.312     E(VDW )=16.258     E(CDIH)=46.927     E(NOE )=12.024     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1610.315        E(kin)=803.955       temperature=1002.648   |
 | Etotal =806.361    grad(E)=64.064     E(BOND)=269.707    E(ANGL)=370.274    |
 | E(IMPR)=84.597     E(VDW )=18.315     E(CDIH)=49.399     E(NOE )=14.068     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1575.562        E(kin)=806.478       temperature=1005.794   |
 | Etotal =769.084    grad(E)=61.499     E(BOND)=263.492    E(ANGL)=335.720    |
 | E(IMPR)=95.114     E(VDW )=17.052     E(CDIH)=35.847     E(NOE )=21.860     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1580.239        E(kin)=810.292       temperature=1010.551   |
 | Etotal =769.946    grad(E)=61.854     E(BOND)=263.767    E(ANGL)=342.505    |
 | E(IMPR)=91.661     E(VDW )=16.696     E(CDIH)=35.282     E(NOE )=20.035     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1557.745        E(kin)=773.821       temperature=965.066    |
 | Etotal =783.924    grad(E)=64.737     E(BOND)=281.291    E(ANGL)=349.431    |
 | E(IMPR)=87.057     E(VDW )=17.712     E(CDIH)=33.736     E(NOE )=14.697     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1573.250        E(kin)=811.745       temperature=1012.364   |
 | Etotal =761.505    grad(E)=60.788     E(BOND)=227.756    E(ANGL)=372.106    |
 | E(IMPR)=89.425     E(VDW )=17.695     E(CDIH)=31.402     E(NOE )=23.121     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1557.987        E(kin)=810.631       temperature=1010.974   |
 | Etotal =747.356    grad(E)=61.407     E(BOND)=225.666    E(ANGL)=371.075    |
 | E(IMPR)=79.059     E(VDW )=16.977     E(CDIH)=29.267     E(NOE )=25.311     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1560.543        E(kin)=802.011       temperature=1000.224   |
 | Etotal =758.532    grad(E)=62.640     E(BOND)=271.209    E(ANGL)=343.067    |
 | E(IMPR)=81.150     E(VDW )=20.941     E(CDIH)=24.755     E(NOE )=17.409     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1564.402        E(kin)=752.790       temperature=938.838    |
 | Etotal =811.612    grad(E)=64.559     E(BOND)=241.331    E(ANGL)=397.655    |
 | E(IMPR)=91.903     E(VDW )=23.834     E(CDIH)=31.714     E(NOE )=25.174     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1569.808        E(kin)=803.942       temperature=1002.633   |
 | Etotal =765.866    grad(E)=61.463     E(BOND)=249.819    E(ANGL)=356.155    |
 | E(IMPR)=78.890     E(VDW )=23.849     E(CDIH)=43.665     E(NOE )=13.488     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1567.761        E(kin)=795.717       temperature=992.374    |
 | Etotal =772.044    grad(E)=62.554     E(BOND)=253.768    E(ANGL)=361.113    |
 | E(IMPR)=79.305     E(VDW )=24.347     E(CDIH)=32.518     E(NOE )=20.994     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1603.686        E(kin)=809.023       temperature=1008.968   |
 | Etotal =794.664    grad(E)=62.660     E(BOND)=245.859    E(ANGL)=390.039    |
 | E(IMPR)=75.890     E(VDW )=21.700     E(CDIH)=33.625     E(NOE )=27.551     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1590.981        E(kin)=795.668       temperature=992.313    |
 | Etotal =795.313    grad(E)=62.606     E(BOND)=246.083    E(ANGL)=378.629    |
 | E(IMPR)=93.268     E(VDW )=20.158     E(CDIH)=32.065     E(NOE )=25.110     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1588.593        E(kin)=794.174       temperature=990.450    |
 | Etotal =794.419    grad(E)=61.514     E(BOND)=237.995    E(ANGL)=358.955    |
 | E(IMPR)=104.953    E(VDW )=19.455     E(CDIH)=29.111     E(NOE )=43.951     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1615.422        E(kin)=850.539       temperature=1060.746   |
 | Etotal =764.882    grad(E)=59.273     E(BOND)=227.737    E(ANGL)=383.425    |
 | E(IMPR)=79.782     E(VDW )=19.490     E(CDIH)=30.546     E(NOE )=23.903     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1610.025        E(kin)=792.149       temperature=987.925    |
 | Etotal =817.876    grad(E)=61.420     E(BOND)=222.694    E(ANGL)=391.698    |
 | E(IMPR)=103.068    E(VDW )=20.612     E(CDIH)=33.785     E(NOE )=46.019     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1599.407        E(kin)=788.450       temperature=983.311    |
 | Etotal =810.957    grad(E)=63.585     E(BOND)=235.195    E(ANGL)=420.399    |
 | E(IMPR)=77.023     E(VDW )=21.668     E(CDIH)=31.820     E(NOE )=24.852     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1582.955        E(kin)=828.713       temperature=1033.525   |
 | Etotal =754.242    grad(E)=61.943     E(BOND)=248.265    E(ANGL)=356.472    |
 | E(IMPR)=88.229     E(VDW )=19.025     E(CDIH)=31.444     E(NOE )=10.806     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1584.777        E(kin)=791.046       temperature=986.549    |
 | Etotal =793.731    grad(E)=62.992     E(BOND)=247.708    E(ANGL)=379.070    |
 | E(IMPR)=82.923     E(VDW )=17.036     E(CDIH)=54.935     E(NOE )=12.058     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1601.371        E(kin)=810.213       temperature=1010.453   |
 | Etotal =791.158    grad(E)=62.550     E(BOND)=242.931    E(ANGL)=386.333    |
 | E(IMPR)=80.829     E(VDW )=19.180     E(CDIH)=48.034     E(NOE )=13.851     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1582.452        E(kin)=813.202       temperature=1014.180   |
 | Etotal =769.251    grad(E)=63.287     E(BOND)=266.315    E(ANGL)=343.667    |
 | E(IMPR)=83.757     E(VDW )=19.643     E(CDIH)=45.325     E(NOE )=10.543     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1594.320        E(kin)=783.557       temperature=977.208    |
 | Etotal =810.763    grad(E)=65.878     E(BOND)=266.554    E(ANGL)=379.428    |
 | E(IMPR)=82.630     E(VDW )=19.761     E(CDIH)=45.055     E(NOE )=17.335     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1591.197        E(kin)=801.634       temperature=999.753    |
 | Etotal =789.564    grad(E)=65.782     E(BOND)=267.423    E(ANGL)=362.969    |
 | E(IMPR)=91.902     E(VDW )=17.948     E(CDIH)=32.618     E(NOE )=16.703     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1549.203        E(kin)=825.999       temperature=1030.140   |
 | Etotal =723.204    grad(E)=59.879     E(BOND)=238.093    E(ANGL)=352.664    |
 | E(IMPR)=81.011     E(VDW )=18.733     E(CDIH)=28.506     E(NOE )=4.198      |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1565.900        E(kin)=784.371       temperature=978.224    |
 | Etotal =781.529    grad(E)=63.198     E(BOND)=228.515    E(ANGL)=392.649    |
 | E(IMPR)=77.200     E(VDW )=17.144     E(CDIH)=32.494     E(NOE )=33.527     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1573.028        E(kin)=771.617       temperature=962.318    |
 | Etotal =801.412    grad(E)=65.783     E(BOND)=313.550    E(ANGL)=339.635    |
 | E(IMPR)=72.561     E(VDW )=17.810     E(CDIH)=34.149     E(NOE )=23.706     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1608.712        E(kin)=821.107       temperature=1024.040   |
 | Etotal =787.605    grad(E)=67.272     E(BOND)=296.714    E(ANGL)=338.888    |
 | E(IMPR)=81.666     E(VDW )=18.753     E(CDIH)=32.437     E(NOE )=19.148     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1608.304        E(kin)=826.449       temperature=1030.702   |
 | Etotal =781.855    grad(E)=63.735     E(BOND)=254.300    E(ANGL)=385.174    |
 | E(IMPR)=66.012     E(VDW )=19.879     E(CDIH)=37.491     E(NOE )=18.998     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1583.994        E(kin)=838.085       temperature=1045.213   |
 | Etotal =745.909    grad(E)=61.769     E(BOND)=242.485    E(ANGL)=377.662    |
 | E(IMPR)=50.839     E(VDW )=19.096     E(CDIH)=37.263     E(NOE )=18.564     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1579.555        E(kin)=765.245       temperature=954.371    |
 | Etotal =814.310    grad(E)=64.587     E(BOND)=242.177    E(ANGL)=417.498    |
 | E(IMPR)=74.428     E(VDW )=19.887     E(CDIH)=42.938     E(NOE )=17.381     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1583.575        E(kin)=814.032       temperature=1015.216   |
 | Etotal =769.543    grad(E)=60.893     E(BOND)=237.147    E(ANGL)=361.641    |
 | E(IMPR)=87.194     E(VDW )=19.302     E(CDIH)=50.375     E(NOE )=13.883     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1580.347        E(kin)=801.857       temperature=1000.032   |
 | Etotal =778.490    grad(E)=64.759     E(BOND)=240.558    E(ANGL)=392.406    |
 | E(IMPR)=79.727     E(VDW )=18.686     E(CDIH)=42.097     E(NOE )=5.016      |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1589.362        E(kin)=747.451       temperature=932.180    |
 | Etotal =841.910    grad(E)=66.391     E(BOND)=239.008    E(ANGL)=455.605    |
 | E(IMPR)=69.478     E(VDW )=18.395     E(CDIH)=47.952     E(NOE )=11.472     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1579.470        E(kin)=825.180       temperature=1029.119   |
 | Etotal =754.290    grad(E)=64.913     E(BOND)=240.268    E(ANGL)=376.394    |
 | E(IMPR)=59.463     E(VDW )=18.069     E(CDIH)=44.902     E(NOE )=15.194     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1597.353        E(kin)=818.125       temperature=1020.321   |
 | Etotal =779.228    grad(E)=64.425     E(BOND)=242.561    E(ANGL)=368.553    |
 | E(IMPR)=79.548     E(VDW )=18.488     E(CDIH)=48.750     E(NOE )=21.327     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1623.735        E(kin)=812.583       temperature=1013.408   |
 | Etotal =811.152    grad(E)=63.028     E(BOND)=248.954    E(ANGL)=391.238    |
 | E(IMPR)=83.396     E(VDW )=19.650     E(CDIH)=41.836     E(NOE )=26.077     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1618.481        E(kin)=837.045       temperature=1043.916   |
 | Etotal =781.436    grad(E)=60.683     E(BOND)=238.057    E(ANGL)=368.945    |
 | E(IMPR)=92.184     E(VDW )=16.711     E(CDIH)=38.834     E(NOE )=26.704     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1562.004        E(kin)=792.707       temperature=988.620    |
 | Etotal =769.298    grad(E)=61.985     E(BOND)=253.099    E(ANGL)=373.064    |
 | E(IMPR)=74.431     E(VDW )=16.534     E(CDIH)=30.180     E(NOE )=21.989     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1576.711        E(kin)=780.083       temperature=972.877    |
 | Etotal =796.628    grad(E)=64.192     E(BOND)=253.967    E(ANGL)=380.434    |
 | E(IMPR)=76.742     E(VDW )=16.788     E(CDIH)=41.988     E(NOE )=26.709     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1589.732        E(kin)=804.839       temperature=1003.751   |
 | Etotal =784.892    grad(E)=63.703     E(BOND)=245.642    E(ANGL)=365.036    |
 | E(IMPR)=89.264     E(VDW )=17.560     E(CDIH)=42.507     E(NOE )=24.883     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1593.116        E(kin)=779.568       temperature=972.234    |
 | Etotal =813.549    grad(E)=65.987     E(BOND)=274.193    E(ANGL)=365.774    |
 | E(IMPR)=79.012     E(VDW )=16.518     E(CDIH)=49.809     E(NOE )=28.243     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1585.607        E(kin)=788.461       temperature=983.325    |
 | Etotal =797.145    grad(E)=60.356     E(BOND)=241.408    E(ANGL)=405.525    |
 | E(IMPR)=90.672     E(VDW )=16.292     E(CDIH)=30.250     E(NOE )=12.998     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1584.848        E(kin)=815.036       temperature=1016.468   |
 | Etotal =769.812    grad(E)=62.654     E(BOND)=229.475    E(ANGL)=405.436    |
 | E(IMPR)=79.284     E(VDW )=15.995     E(CDIH)=28.353     E(NOE )=11.269     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1600.650        E(kin)=817.653       temperature=1019.731   |
 | Etotal =782.997    grad(E)=62.196     E(BOND)=212.041    E(ANGL)=421.567    |
 | E(IMPR)=81.376     E(VDW )=18.443     E(CDIH)=28.472     E(NOE )=21.098     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1567.015        E(kin)=784.936       temperature=978.929    |
 | Etotal =782.079    grad(E)=64.009     E(BOND)=249.888    E(ANGL)=392.269    |
 | E(IMPR)=73.083     E(VDW )=18.845     E(CDIH)=24.893     E(NOE )=23.102     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1580.082        E(kin)=790.159       temperature=985.443    |
 | Etotal =789.923    grad(E)=63.004     E(BOND)=235.611    E(ANGL)=399.372    |
 | E(IMPR)=82.708     E(VDW )=19.519     E(CDIH)=36.220     E(NOE )=16.492     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1592.335        E(kin)=809.334       temperature=1009.357   |
 | Etotal =783.001    grad(E)=63.502     E(BOND)=255.829    E(ANGL)=360.864    |
 | E(IMPR)=103.992    E(VDW )=21.179     E(CDIH)=31.910     E(NOE )=9.227      |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1596.773        E(kin)=832.425       temperature=1038.154   |
 | Etotal =764.348    grad(E)=63.179     E(BOND)=246.683    E(ANGL)=339.892    |
 | E(IMPR)=102.322    E(VDW )=21.551     E(CDIH)=36.774     E(NOE )=17.125     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1620.740        E(kin)=786.125       temperature=980.412    |
 | Etotal =834.615    grad(E)=66.407     E(BOND)=252.742    E(ANGL)=415.863    |
 | E(IMPR)=80.078     E(VDW )=21.469     E(CDIH)=46.187     E(NOE )=18.276     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1643.194        E(kin)=792.686       temperature=988.594    |
 | Etotal =850.508    grad(E)=65.086     E(BOND)=292.708    E(ANGL)=372.015    |
 | E(IMPR)=106.492    E(VDW )=25.908     E(CDIH)=34.594     E(NOE )=18.790     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1629.158        E(kin)=768.671       temperature=958.644    |
 | Etotal =860.488    grad(E)=71.136     E(BOND)=311.211    E(ANGL)=383.306    |
 | E(IMPR)=91.291     E(VDW )=28.290     E(CDIH)=33.716     E(NOE )=12.673     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1629.687        E(kin)=803.349       temperature=1001.892   |
 | Etotal =826.338    grad(E)=65.339     E(BOND)=279.952    E(ANGL)=378.778    |
 | E(IMPR)=80.474     E(VDW )=28.308     E(CDIH)=42.234     E(NOE )=16.592     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1656.095        E(kin)=837.731       temperature=1044.772   |
 | Etotal =818.364    grad(E)=65.962     E(BOND)=279.286    E(ANGL)=392.563    |
 | E(IMPR)=68.868     E(VDW )=25.399     E(CDIH)=34.736     E(NOE )=17.512     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1633.341        E(kin)=789.219       temperature=984.270    |
 | Etotal =844.123    grad(E)=66.688     E(BOND)=254.162    E(ANGL)=416.492    |
 | E(IMPR)=89.907     E(VDW )=23.423     E(CDIH)=39.390     E(NOE )=20.748     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1597.914        E(kin)=776.986       temperature=969.014    |
 | Etotal =820.928    grad(E)=66.686     E(BOND)=286.597    E(ANGL)=392.855    |
 | E(IMPR)=63.920     E(VDW )=19.634     E(CDIH)=41.986     E(NOE )=15.936     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1604.172        E(kin)=856.989       temperature=1068.790   |
 | Etotal =747.182    grad(E)=63.396     E(BOND)=242.958    E(ANGL)=342.867    |
 | E(IMPR)=88.522     E(VDW )=17.380     E(CDIH)=41.515     E(NOE )=13.941     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1614.902        E(kin)=785.411       temperature=979.521    |
 | Etotal =829.491    grad(E)=66.333     E(BOND)=243.791    E(ANGL)=402.482    |
 | E(IMPR)=110.427    E(VDW )=18.115     E(CDIH)=35.221     E(NOE )=19.455     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1613.699        E(kin)=827.005       temperature=1031.395   |
 | Etotal =786.694    grad(E)=65.383     E(BOND)=254.306    E(ANGL)=372.685    |
 | E(IMPR)=80.973     E(VDW )=19.882     E(CDIH)=44.124     E(NOE )=14.724     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1612.481        E(kin)=754.697       temperature=941.217    |
 | Etotal =857.784    grad(E)=65.124     E(BOND)=250.344    E(ANGL)=433.048    |
 | E(IMPR)=91.955     E(VDW )=23.800     E(CDIH)=43.999     E(NOE )=14.638     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1647.202        E(kin)=774.620       temperature=966.063    |
 | Etotal =872.582    grad(E)=65.571     E(BOND)=299.709    E(ANGL)=380.909    |
 | E(IMPR)=105.282    E(VDW )=24.589     E(CDIH)=40.946     E(NOE )=21.147     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1636.610        E(kin)=760.525       temperature=948.485    |
 | Etotal =876.084    grad(E)=66.918     E(BOND)=265.868    E(ANGL)=435.542    |
 | E(IMPR)=84.012     E(VDW )=23.637     E(CDIH)=51.386     E(NOE )=15.639     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1615.684        E(kin)=777.521       temperature=969.682    |
 | Etotal =838.162    grad(E)=65.868     E(BOND)=254.539    E(ANGL)=392.267    |
 | E(IMPR)=99.309     E(VDW )=18.811     E(CDIH)=53.455     E(NOE )=19.781     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1646.000        E(kin)=814.875       temperature=1016.267   |
 | Etotal =831.124    grad(E)=64.814     E(BOND)=270.797    E(ANGL)=385.757    |
 | E(IMPR)=88.064     E(VDW )=17.688     E(CDIH)=54.230     E(NOE )=14.588     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1631.098        E(kin)=822.360       temperature=1025.602   |
 | Etotal =808.738    grad(E)=63.721     E(BOND)=275.465    E(ANGL)=374.607    |
 | E(IMPR)=70.891     E(VDW )=19.309     E(CDIH)=54.028     E(NOE )=14.438     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1649.933        E(kin)=795.088       temperature=991.590    |
 | Etotal =854.845    grad(E)=68.600     E(BOND)=277.506    E(ANGL)=403.650    |
 | E(IMPR)=81.311     E(VDW )=19.625     E(CDIH)=47.464     E(NOE )=25.289     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1637.636        E(kin)=787.500       temperature=982.127    |
 | Etotal =850.136    grad(E)=64.371     E(BOND)=266.853    E(ANGL)=393.278    |
 | E(IMPR)=82.074     E(VDW )=19.356     E(CDIH)=52.716     E(NOE )=35.858     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1628.070        E(kin)=797.816       temperature=994.992    |
 | Etotal =830.254    grad(E)=66.635     E(BOND)=278.519    E(ANGL)=389.727    |
 | E(IMPR)=61.664     E(VDW )=19.837     E(CDIH)=58.668     E(NOE )=21.839     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1614.202        E(kin)=759.955       temperature=947.774    |
 | Etotal =854.247    grad(E)=66.928     E(BOND)=270.322    E(ANGL)=389.754    |
 | E(IMPR)=87.024     E(VDW )=20.254     E(CDIH)=54.101     E(NOE )=32.792     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1649.082        E(kin)=796.113       temperature=992.868    |
 | Etotal =852.969    grad(E)=64.802     E(BOND)=256.968    E(ANGL)=386.019    |
 | E(IMPR)=107.529    E(VDW )=21.049     E(CDIH)=44.167     E(NOE )=37.236     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1636.172        E(kin)=795.397       temperature=991.975    |
 | Etotal =840.775    grad(E)=66.499     E(BOND)=248.866    E(ANGL)=412.639    |
 | E(IMPR)=94.950     E(VDW )=19.701     E(CDIH)=41.807     E(NOE )=22.812     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1638.176        E(kin)=854.396       temperature=1065.556   |
 | Etotal =783.779    grad(E)=62.344     E(BOND)=258.183    E(ANGL)=369.050    |
 | E(IMPR)=79.270     E(VDW )=17.686     E(CDIH)=37.985     E(NOE )=21.606     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1620.794        E(kin)=812.540       temperature=1013.355   |
 | Etotal =808.255    grad(E)=65.529     E(BOND)=238.689    E(ANGL)=422.733    |
 | E(IMPR)=73.879     E(VDW )=18.184     E(CDIH)=34.511     E(NOE )=20.260     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1621.702        E(kin)=755.035       temperature=941.638    |
 | Etotal =866.667    grad(E)=66.462     E(BOND)=301.938    E(ANGL)=425.381    |
 | E(IMPR)=70.024     E(VDW )=17.495     E(CDIH)=32.995     E(NOE )=18.834     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1610.916        E(kin)=854.147       temperature=1065.245   |
 | Etotal =756.769    grad(E)=61.795     E(BOND)=247.691    E(ANGL)=336.991    |
 | E(IMPR)=87.175     E(VDW )=21.475     E(CDIH)=39.776     E(NOE )=23.662     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1591.955        E(kin)=797.420       temperature=994.498    |
 | Etotal =794.535    grad(E)=65.050     E(BOND)=266.067    E(ANGL)=384.474    |
 | E(IMPR)=64.485     E(VDW )=24.085     E(CDIH)=39.212     E(NOE )=16.213     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1624.925        E(kin)=804.395       temperature=1003.197   |
 | Etotal =820.530    grad(E)=61.162     E(BOND)=228.971    E(ANGL)=399.746    |
 | E(IMPR)=102.380    E(VDW )=24.068     E(CDIH)=44.844     E(NOE )=20.522     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1636.961        E(kin)=773.550       temperature=964.729    |
 | Etotal =863.411    grad(E)=70.612     E(BOND)=287.584    E(ANGL)=407.486    |
 | E(IMPR)=85.750     E(VDW )=24.805     E(CDIH)=33.208     E(NOE )=24.579     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1611.307        E(kin)=811.224       temperature=1011.713   |
 | Etotal =800.083    grad(E)=64.943     E(BOND)=260.820    E(ANGL)=386.014    |
 | E(IMPR)=76.948     E(VDW )=24.572     E(CDIH)=28.265     E(NOE )=23.465     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1608.452        E(kin)=797.062       temperature=994.052    |
 | Etotal =811.389    grad(E)=64.309     E(BOND)=273.917    E(ANGL)=377.531    |
 | E(IMPR)=78.544     E(VDW )=22.988     E(CDIH)=32.109     E(NOE )=26.301     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1625.156        E(kin)=801.792       temperature=999.951    |
 | Etotal =823.363    grad(E)=64.854     E(BOND)=324.689    E(ANGL)=335.912    |
 | E(IMPR)=87.428     E(VDW )=22.877     E(CDIH)=33.135     E(NOE )=19.323     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1616.123        E(kin)=771.953       temperature=962.737    |
 | Etotal =844.170    grad(E)=67.873     E(BOND)=275.986    E(ANGL)=411.883    |
 | E(IMPR)=81.813     E(VDW )=23.715     E(CDIH)=32.481     E(NOE )=18.291     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1606.813        E(kin)=799.572       temperature=997.183    |
 | Etotal =807.240    grad(E)=63.877     E(BOND)=317.014    E(ANGL)=353.317    |
 | E(IMPR)=73.021     E(VDW )=24.048     E(CDIH)=27.538     E(NOE )=12.302     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1614.981        E(kin)=830.519       temperature=1035.777   |
 | Etotal =784.462    grad(E)=61.781     E(BOND)=247.198    E(ANGL)=392.943    |
 | E(IMPR)=63.928     E(VDW )=27.378     E(CDIH)=26.651     E(NOE )=26.363     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1624.955        E(kin)=806.291       temperature=1005.561   |
 | Etotal =818.664    grad(E)=66.859     E(BOND)=283.608    E(ANGL)=382.208    |
 | E(IMPR)=77.035     E(VDW )=27.872     E(CDIH)=28.386     E(NOE )=19.555     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1608.546        E(kin)=753.650       temperature=939.910    |
 | Etotal =854.896    grad(E)=64.787     E(BOND)=247.980    E(ANGL)=437.184    |
 | E(IMPR)=92.467     E(VDW )=27.031     E(CDIH)=30.262     E(NOE )=19.972     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1619.986        E(kin)=818.801       temperature=1021.163   |
 | Etotal =801.185    grad(E)=64.307     E(BOND)=298.665    E(ANGL)=338.306    |
 | E(IMPR)=83.631     E(VDW )=30.331     E(CDIH)=30.546     E(NOE )=19.705     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1639.642        E(kin)=814.221       temperature=1015.452   |
 | Etotal =825.420    grad(E)=64.696     E(BOND)=257.841    E(ANGL)=394.478    |
 | E(IMPR)=80.982     E(VDW )=30.636     E(CDIH)=43.108     E(NOE )=18.375     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1647.644        E(kin)=844.132       temperature=1052.754   |
 | Etotal =803.513    grad(E)=66.613     E(BOND)=278.166    E(ANGL)=358.933    |
 | E(IMPR)=74.297     E(VDW )=32.648     E(CDIH)=35.074     E(NOE )=24.394     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1660.668        E(kin)=819.088       temperature=1021.522   |
 | Etotal =841.580    grad(E)=66.086     E(BOND)=282.246    E(ANGL)=388.815    |
 | E(IMPR)=73.656     E(VDW )=32.833     E(CDIH)=37.740     E(NOE )=26.290     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1648.704        E(kin)=780.774       temperature=973.739    |
 | Etotal =867.929    grad(E)=70.587     E(BOND)=286.790    E(ANGL)=399.308    |
 | E(IMPR)=83.272     E(VDW )=35.377     E(CDIH)=43.636     E(NOE )=19.548     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1662.664        E(kin)=798.113       temperature=995.362    |
 | Etotal =864.552    grad(E)=67.377     E(BOND)=286.058    E(ANGL)=392.075    |
 | E(IMPR)=92.726     E(VDW )=36.442     E(CDIH)=41.226     E(NOE )=16.024     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1650.866        E(kin)=748.948       temperature=934.047    |
 | Etotal =901.918    grad(E)=69.810     E(BOND)=295.605    E(ANGL)=430.520    |
 | E(IMPR)=90.897     E(VDW )=33.425     E(CDIH)=39.010     E(NOE )=12.461     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1639.987        E(kin)=780.484       temperature=973.376    |
 | Etotal =859.503    grad(E)=69.161     E(BOND)=304.970    E(ANGL)=390.072    |
 | E(IMPR)=89.043     E(VDW )=30.409     E(CDIH)=30.762     E(NOE )=14.247     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1631.624        E(kin)=844.805       temperature=1053.594   |
 | Etotal =786.819    grad(E)=62.778     E(BOND)=272.471    E(ANGL)=362.936    |
 | E(IMPR)=73.259     E(VDW )=27.344     E(CDIH)=29.108     E(NOE )=21.700     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1642.427        E(kin)=805.245       temperature=1004.257   |
 | Etotal =837.183    grad(E)=70.378     E(BOND)=289.806    E(ANGL)=391.299    |
 | E(IMPR)=75.351     E(VDW )=22.275     E(CDIH)=30.053     E(NOE )=28.398     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1620.557        E(kin)=821.291       temperature=1024.269   |
 | Etotal =799.266    grad(E)=65.585     E(BOND)=263.876    E(ANGL)=370.635    |
 | E(IMPR)=86.636     E(VDW )=20.914     E(CDIH)=23.875     E(NOE )=33.331     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1627.903        E(kin)=840.880       temperature=1048.699   |
 | Etotal =787.023    grad(E)=64.715     E(BOND)=220.894    E(ANGL)=395.589    |
 | E(IMPR)=95.974     E(VDW )=19.012     E(CDIH)=37.332     E(NOE )=18.222     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1647.424        E(kin)=806.695       temperature=1006.066   |
 | Etotal =840.729    grad(E)=67.105     E(BOND)=316.315    E(ANGL)=361.756    |
 | E(IMPR)=77.869     E(VDW )=18.679     E(CDIH)=44.780     E(NOE )=21.331     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1622.411        E(kin)=790.579       temperature=985.967    |
 | Etotal =831.831    grad(E)=71.176     E(BOND)=319.767    E(ANGL)=369.687    |
 | E(IMPR)=75.173     E(VDW )=18.714     E(CDIH)=34.271     E(NOE )=14.219     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1648.218        E(kin)=785.302       temperature=979.385    |
 | Etotal =862.916    grad(E)=68.320     E(BOND)=290.474    E(ANGL)=415.945    |
 | E(IMPR)=88.717     E(VDW )=20.596     E(CDIH)=33.808     E(NOE )=13.376     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1642.905        E(kin)=815.050       temperature=1016.485   |
 | Etotal =827.856    grad(E)=68.665     E(BOND)=283.664    E(ANGL)=387.893    |
 | E(IMPR)=78.387     E(VDW )=20.665     E(CDIH)=36.447     E(NOE )=20.801     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1616.098        E(kin)=843.501       temperature=1051.968   |
 | Etotal =772.597    grad(E)=66.176     E(BOND)=273.752    E(ANGL)=353.709    |
 | E(IMPR)=69.758     E(VDW )=19.898     E(CDIH)=31.067     E(NOE )=24.412     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1611.766        E(kin)=797.928       temperature=995.132    |
 | Etotal =813.837    grad(E)=67.999     E(BOND)=270.366    E(ANGL)=377.557    |
 | E(IMPR)=94.520     E(VDW )=19.686     E(CDIH)=30.855     E(NOE )=20.854     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1607.763        E(kin)=818.448       temperature=1020.723   |
 | Etotal =789.314    grad(E)=64.299     E(BOND)=279.060    E(ANGL)=356.847    |
 | E(IMPR)=82.157     E(VDW )=17.958     E(CDIH)=35.128     E(NOE )=18.165     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1627.538        E(kin)=761.320       temperature=949.477    |
 | Etotal =866.217    grad(E)=68.702     E(BOND)=307.369    E(ANGL)=412.224    |
 | E(IMPR)=82.651     E(VDW )=19.463     E(CDIH)=32.571     E(NOE )=11.940     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1649.967        E(kin)=760.229       temperature=948.116    |
 | Etotal =889.738    grad(E)=71.586     E(BOND)=309.996    E(ANGL)=438.693    |
 | E(IMPR)=57.535     E(VDW )=19.784     E(CDIH)=43.510     E(NOE )=20.219     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1633.830        E(kin)=778.669       temperature=971.113    |
 | Etotal =855.161    grad(E)=70.411     E(BOND)=304.549    E(ANGL)=366.060    |
 | E(IMPR)=92.646     E(VDW )=19.542     E(CDIH)=35.893     E(NOE )=36.471     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1654.961        E(kin)=801.001       temperature=998.964    |
 | Etotal =853.960    grad(E)=66.990     E(BOND)=295.431    E(ANGL)=382.405    |
 | E(IMPR)=87.268     E(VDW )=21.541     E(CDIH)=40.234     E(NOE )=27.080     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1623.775        E(kin)=852.845       temperature=1063.621   |
 | Etotal =770.930    grad(E)=61.867     E(BOND)=233.387    E(ANGL)=356.606    |
 | E(IMPR)=83.865     E(VDW )=21.380     E(CDIH)=51.126     E(NOE )=24.565     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1619.207        E(kin)=809.608       temperature=1009.698   |
 | Etotal =809.600    grad(E)=66.100     E(BOND)=266.821    E(ANGL)=364.777    |
 | E(IMPR)=81.305     E(VDW )=20.515     E(CDIH)=41.778     E(NOE )=34.404     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1668.062        E(kin)=816.225       temperature=1017.951   |
 | Etotal =851.837    grad(E)=68.066     E(BOND)=283.504    E(ANGL)=410.083    |
 | E(IMPR)=78.623     E(VDW )=21.065     E(CDIH)=45.252     E(NOE )=13.311     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1637.063        E(kin)=800.768       temperature=998.674    |
 | Etotal =836.295    grad(E)=66.925     E(BOND)=280.178    E(ANGL)=369.623    |
 | E(IMPR)=96.255     E(VDW )=20.553     E(CDIH)=53.432     E(NOE )=16.255     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1626.443        E(kin)=808.551       temperature=1008.380   |
 | Etotal =817.892    grad(E)=66.812     E(BOND)=259.564    E(ANGL)=383.355    |
 | E(IMPR)=91.467     E(VDW )=21.732     E(CDIH)=37.894     E(NOE )=23.881     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1633.599        E(kin)=753.519       temperature=939.748    |
 | Etotal =880.080    grad(E)=69.850     E(BOND)=293.255    E(ANGL)=402.223    |
 | E(IMPR)=90.455     E(VDW )=21.398     E(CDIH)=35.363     E(NOE )=37.386     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1610.342        E(kin)=799.190       temperature=996.706    |
 | Etotal =811.152    grad(E)=67.976     E(BOND)=272.520    E(ANGL)=379.182    |
 | E(IMPR)=88.766     E(VDW )=21.285     E(CDIH)=31.198     E(NOE )=18.202     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1616.702        E(kin)=803.712       temperature=1002.346   |
 | Etotal =812.990    grad(E)=67.305     E(BOND)=278.238    E(ANGL)=397.570    |
 | E(IMPR)=64.513     E(VDW )=19.719     E(CDIH)=25.599     E(NOE )=27.351     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1605.698        E(kin)=836.125       temperature=1042.768   |
 | Etotal =769.573    grad(E)=65.398     E(BOND)=260.156    E(ANGL)=347.921    |
 | E(IMPR)=77.735     E(VDW )=19.350     E(CDIH)=32.749     E(NOE )=31.662     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1622.774        E(kin)=813.948       temperature=1015.111   |
 | Etotal =808.825    grad(E)=68.834     E(BOND)=310.660    E(ANGL)=365.484    |
 | E(IMPR)=71.601     E(VDW )=19.098     E(CDIH)=29.214     E(NOE )=12.768     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1594.279        E(kin)=800.797       temperature=998.710    |
 | Etotal =793.481    grad(E)=67.850     E(BOND)=317.207    E(ANGL)=320.584    |
 | E(IMPR)=86.023     E(VDW )=21.552     E(CDIH)=23.829     E(NOE )=24.286     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1587.561        E(kin)=790.052       temperature=985.310    |
 | Etotal =797.509    grad(E)=69.139     E(BOND)=293.449    E(ANGL)=358.380    |
 | E(IMPR)=73.237     E(VDW )=21.643     E(CDIH)=31.379     E(NOE )=19.422     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1611.013        E(kin)=817.359       temperature=1019.365   |
 | Etotal =793.654    grad(E)=63.807     E(BOND)=280.291    E(ANGL)=354.230    |
 | E(IMPR)=76.089     E(VDW )=21.124     E(CDIH)=45.634     E(NOE )=16.286     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1597.394        E(kin)=802.806       temperature=1001.215   |
 | Etotal =794.589    grad(E)=69.373     E(BOND)=280.396    E(ANGL)=367.442    |
 | E(IMPR)=75.653     E(VDW )=22.567     E(CDIH)=30.969     E(NOE )=17.561     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1599.113        E(kin)=785.617       temperature=979.778    |
 | Etotal =813.496    grad(E)=70.267     E(BOND)=285.768    E(ANGL)=369.677    |
 | E(IMPR)=78.967     E(VDW )=24.372     E(CDIH)=32.081     E(NOE )=22.632     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1602.328        E(kin)=775.471       temperature=967.124    |
 | Etotal =826.857    grad(E)=67.229     E(BOND)=272.009    E(ANGL)=408.380    |
 | E(IMPR)=74.563     E(VDW )=25.550     E(CDIH)=27.757     E(NOE )=18.598     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1602.829        E(kin)=813.717       temperature=1014.823   |
 | Etotal =789.112    grad(E)=66.991     E(BOND)=281.819    E(ANGL)=347.931    |
 | E(IMPR)=73.285     E(VDW )=26.691     E(CDIH)=42.259     E(NOE )=17.125     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1615.476        E(kin)=772.530       temperature=963.456    |
 | Etotal =842.946    grad(E)=72.645     E(BOND)=330.907    E(ANGL)=349.155    |
 | E(IMPR)=83.119     E(VDW )=26.751     E(CDIH)=40.028     E(NOE )=12.987     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1613.926        E(kin)=795.881       temperature=992.579    |
 | Etotal =818.045    grad(E)=65.020     E(BOND)=253.987    E(ANGL)=366.270    |
 | E(IMPR)=108.361    E(VDW )=25.880     E(CDIH)=43.325     E(NOE )=20.223     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1600.039        E(kin)=796.179       temperature=992.950    |
 | Etotal =803.860    grad(E)=70.433     E(BOND)=283.376    E(ANGL)=360.598    |
 | E(IMPR)=76.348     E(VDW )=23.524     E(CDIH)=37.728     E(NOE )=22.287     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1624.051        E(kin)=827.322       temperature=1031.790   |
 | Etotal =796.730    grad(E)=67.372     E(BOND)=313.898    E(ANGL)=333.076    |
 | E(IMPR)=68.465     E(VDW )=22.534     E(CDIH)=38.514     E(NOE )=20.242     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1614.550        E(kin)=823.204       temperature=1026.655   |
 | Etotal =791.346    grad(E)=67.160     E(BOND)=276.002    E(ANGL)=370.267    |
 | E(IMPR)=66.305     E(VDW )=23.000     E(CDIH)=34.700     E(NOE )=21.071     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1627.906        E(kin)=820.847       temperature=1023.716   |
 | Etotal =807.059    grad(E)=69.098     E(BOND)=313.360    E(ANGL)=332.449    |
 | E(IMPR)=78.122     E(VDW )=21.785     E(CDIH)=37.292     E(NOE )=24.049     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1640.209        E(kin)=778.927       temperature=971.435    |
 | Etotal =861.282    grad(E)=68.638     E(BOND)=308.073    E(ANGL)=383.016    |
 | E(IMPR)=79.170     E(VDW )=20.429     E(CDIH)=46.284     E(NOE )=24.310     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1603.870        E(kin)=793.098       temperature=989.108    |
 | Etotal =810.772    grad(E)=68.426     E(BOND)=287.190    E(ANGL)=375.873    |
 | E(IMPR)=69.049     E(VDW )=20.188     E(CDIH)=37.229     E(NOE )=21.244     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1625.468        E(kin)=783.882       temperature=977.614    |
 | Etotal =841.586    grad(E)=67.052     E(BOND)=283.934    E(ANGL)=397.381    |
 | E(IMPR)=92.985     E(VDW )=19.122     E(CDIH)=27.811     E(NOE )=20.353     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1609.578        E(kin)=764.221       temperature=953.095    |
 | Etotal =845.357    grad(E)=68.964     E(BOND)=274.646    E(ANGL)=419.441    |
 | E(IMPR)=84.817     E(VDW )=17.732     E(CDIH)=26.297     E(NOE )=22.424     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1619.931        E(kin)=825.279       temperature=1029.242   |
 | Etotal =794.652    grad(E)=65.157     E(BOND)=252.350    E(ANGL)=394.315    |
 | E(IMPR)=70.156     E(VDW )=17.218     E(CDIH)=43.867     E(NOE )=16.746     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1624.389        E(kin)=800.250       temperature=998.027    |
 | Etotal =824.139    grad(E)=69.639     E(BOND)=295.167    E(ANGL)=368.765    |
 | E(IMPR)=83.962     E(VDW )=20.584     E(CDIH)=39.797     E(NOE )=15.864     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1580.717        E(kin)=818.912       temperature=1021.301   |
 | Etotal =761.805    grad(E)=64.588     E(BOND)=265.094    E(ANGL)=349.120    |
 | E(IMPR)=66.923     E(VDW )=24.773     E(CDIH)=41.513     E(NOE )=14.383     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1641.628        E(kin)=793.407       temperature=989.494    |
 | Etotal =848.221    grad(E)=68.185     E(BOND)=278.650    E(ANGL)=401.308    |
 | E(IMPR)=72.042     E(VDW )=28.064     E(CDIH)=48.134     E(NOE )=20.022     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1614.377        E(kin)=856.672       temperature=1068.394   |
 | Etotal =757.705    grad(E)=64.960     E(BOND)=254.089    E(ANGL)=337.448    |
 | E(IMPR)=73.952     E(VDW )=28.815     E(CDIH)=47.650     E(NOE )=15.751     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1647.660        E(kin)=797.537       temperature=994.644    |
 | Etotal =850.123    grad(E)=69.439     E(BOND)=287.963    E(ANGL)=391.451    |
 | E(IMPR)=85.120     E(VDW )=27.627     E(CDIH)=44.276     E(NOE )=13.687     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1611.020        E(kin)=789.108       temperature=984.132    |
 | Etotal =821.912    grad(E)=67.455     E(BOND)=273.630    E(ANGL)=373.120    |
 | E(IMPR)=67.040     E(VDW )=26.686     E(CDIH)=61.217     E(NOE )=20.219     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1631.419        E(kin)=818.087       temperature=1020.273   |
 | Etotal =813.332    grad(E)=69.535     E(BOND)=277.664    E(ANGL)=374.374    |
 | E(IMPR)=70.856     E(VDW )=24.666     E(CDIH)=45.107     E(NOE )=20.665     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1610.466        E(kin)=778.289       temperature=970.639    |
 | Etotal =832.177    grad(E)=68.431     E(BOND)=276.639    E(ANGL)=379.037    |
 | E(IMPR)=70.533     E(VDW )=22.918     E(CDIH)=51.907     E(NOE )=31.143     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1624.892        E(kin)=832.672       temperature=1038.462   |
 | Etotal =792.220    grad(E)=67.572     E(BOND)=264.483    E(ANGL)=369.286    |
 | E(IMPR)=71.369     E(VDW )=20.289     E(CDIH)=43.580     E(NOE )=23.213     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1584.261        E(kin)=793.106       temperature=989.117    |
 | Etotal =791.155    grad(E)=69.188     E(BOND)=281.209    E(ANGL)=375.596    |
 | E(IMPR)=63.321     E(VDW )=19.505     E(CDIH)=26.683     E(NOE )=24.842     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1588.479        E(kin)=801.949       temperature=1000.147   |
 | Etotal =786.530    grad(E)=68.091     E(BOND)=291.044    E(ANGL)=341.605    |
 | E(IMPR)=82.829     E(VDW )=19.814     E(CDIH)=28.170     E(NOE )=23.067     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1613.947        E(kin)=811.208       temperature=1011.694   |
 | Etotal =802.738    grad(E)=70.106     E(BOND)=302.568    E(ANGL)=333.536    |
 | E(IMPR)=82.764     E(VDW )=21.620     E(CDIH)=38.157     E(NOE )=24.095     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1619.038        E(kin)=834.995       temperature=1041.359   |
 | Etotal =784.044    grad(E)=67.755     E(BOND)=261.062    E(ANGL)=374.624    |
 | E(IMPR)=75.320     E(VDW )=19.870     E(CDIH)=23.232     E(NOE )=29.936     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1616.652        E(kin)=794.366       temperature=990.690    |
 | Etotal =822.286    grad(E)=70.298     E(BOND)=270.204    E(ANGL)=404.189    |
 | E(IMPR)=83.486     E(VDW )=18.167     E(CDIH)=22.614     E(NOE )=23.626     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1615.544        E(kin)=782.280       temperature=975.616    |
 | Etotal =833.265    grad(E)=70.770     E(BOND)=272.534    E(ANGL)=401.394    |
 | E(IMPR)=93.099     E(VDW )=16.894     E(CDIH)=29.944     E(NOE )=19.400     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1600.289        E(kin)=810.747       temperature=1011.119   |
 | Etotal =789.541    grad(E)=71.374     E(BOND)=279.438    E(ANGL)=357.760    |
 | E(IMPR)=75.701     E(VDW )=15.889     E(CDIH)=40.415     E(NOE )=20.338     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1596.845        E(kin)=768.040       temperature=957.857    |
 | Etotal =828.806    grad(E)=71.425     E(BOND)=279.018    E(ANGL)=405.966    |
 | E(IMPR)=62.238     E(VDW )=15.817     E(CDIH)=41.432     E(NOE )=24.335     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1608.609        E(kin)=804.562       temperature=1003.405   |
 | Etotal =804.047    grad(E)=71.492     E(BOND)=282.610    E(ANGL)=374.065    |
 | E(IMPR)=60.676     E(VDW )=16.849     E(CDIH)=52.341     E(NOE )=17.506     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1611.047        E(kin)=790.206       temperature=985.501    |
 | Etotal =820.841    grad(E)=69.434     E(BOND)=312.813    E(ANGL)=372.717    |
 | E(IMPR)=57.714     E(VDW )=16.503     E(CDIH)=43.300     E(NOE )=17.794     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1576.360        E(kin)=807.286       temperature=1006.803   |
 | Etotal =769.074    grad(E)=67.640     E(BOND)=281.777    E(ANGL)=336.697    |
 | E(IMPR)=77.737     E(VDW )=18.512     E(CDIH)=32.420     E(NOE )=21.931     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1598.417        E(kin)=816.594       temperature=1018.411   |
 | Etotal =781.823    grad(E)=69.925     E(BOND)=254.970    E(ANGL)=383.400    |
 | E(IMPR)=67.326     E(VDW )=18.030     E(CDIH)=40.230     E(NOE )=17.866     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1633.901        E(kin)=818.801       temperature=1021.163   |
 | Etotal =815.100    grad(E)=67.869     E(BOND)=301.595    E(ANGL)=356.292    |
 | E(IMPR)=82.280     E(VDW )=18.825     E(CDIH)=32.153     E(NOE )=23.954     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1618.187        E(kin)=799.726       temperature=997.374    |
 | Etotal =818.461    grad(E)=71.227     E(BOND)=305.656    E(ANGL)=343.566    |
 | E(IMPR)=85.975     E(VDW )=20.864     E(CDIH)=35.092     E(NOE )=27.308     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1649.817        E(kin)=815.808       temperature=1017.431   |
 | Etotal =834.010    grad(E)=71.567     E(BOND)=304.163    E(ANGL)=374.002    |
 | E(IMPR)=80.885     E(VDW )=22.230     E(CDIH)=30.696     E(NOE )=22.034     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1632.741        E(kin)=807.284       temperature=1006.800   |
 | Etotal =825.456    grad(E)=70.196     E(BOND)=296.646    E(ANGL)=354.111    |
 | E(IMPR)=85.934     E(VDW )=23.840     E(CDIH)=51.795     E(NOE )=13.131     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1669.354        E(kin)=783.957       temperature=977.707    |
 | Etotal =885.398    grad(E)=67.285     E(BOND)=276.685    E(ANGL)=392.033    |
 | E(IMPR)=108.863    E(VDW )=23.173     E(CDIH)=60.273     E(NOE )=24.371     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1657.562        E(kin)=827.417       temperature=1031.909   |
 | Etotal =830.145    grad(E)=68.363     E(BOND)=261.323    E(ANGL)=355.963    |
 | E(IMPR)=108.241    E(VDW )=21.943     E(CDIH)=47.620     E(NOE )=35.056     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1640.901        E(kin)=801.269       temperature=999.298    |
 | Etotal =839.632    grad(E)=71.869     E(BOND)=285.710    E(ANGL)=380.965    |
 | E(IMPR)=76.874     E(VDW )=19.996     E(CDIH)=39.592     E(NOE )=36.495     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1618.645        E(kin)=800.804       temperature=998.718    |
 | Etotal =817.842    grad(E)=67.965     E(BOND)=272.945    E(ANGL)=384.474    |
 | E(IMPR)=82.392     E(VDW )=17.149     E(CDIH)=43.098     E(NOE )=17.784     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1595.138        E(kin)=782.612       temperature=976.030    |
 | Etotal =812.527    grad(E)=68.438     E(BOND)=298.198    E(ANGL)=371.119    |
 | E(IMPR)=78.111     E(VDW )=15.641     E(CDIH)=39.199     E(NOE )=10.259     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1629.425        E(kin)=770.675       temperature=961.143    |
 | Etotal =858.750    grad(E)=71.977     E(BOND)=315.519    E(ANGL)=393.788    |
 | E(IMPR)=72.214     E(VDW )=15.202     E(CDIH)=45.586     E(NOE )=16.441     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1642.403        E(kin)=817.418       temperature=1019.438   |
 | Etotal =824.986    grad(E)=68.325     E(BOND)=301.355    E(ANGL)=377.344    |
 | E(IMPR)=71.862     E(VDW )=15.054     E(CDIH)=40.975     E(NOE )=18.396     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1612.755        E(kin)=798.888       temperature=996.329    |
 | Etotal =813.867    grad(E)=67.694     E(BOND)=281.055    E(ANGL)=346.993    |
 | E(IMPR)=106.896    E(VDW )=15.766     E(CDIH)=42.537     E(NOE )=20.619     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1638.664        E(kin)=799.026       temperature=996.501    |
 | Etotal =839.638    grad(E)=68.332     E(BOND)=273.696    E(ANGL)=415.814    |
 | E(IMPR)=65.923     E(VDW )=16.856     E(CDIH)=39.031     E(NOE )=28.319     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1634.763        E(kin)=783.810       temperature=977.524    |
 | Etotal =850.953    grad(E)=70.275     E(BOND)=293.188    E(ANGL)=398.429    |
 | E(IMPR)=83.700     E(VDW )=17.454     E(CDIH)=38.151     E(NOE )=20.031     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1644.686        E(kin)=783.507       temperature=977.146    |
 | Etotal =861.179    grad(E)=71.046     E(BOND)=279.120    E(ANGL)=420.207    |
 | E(IMPR)=83.573     E(VDW )=17.432     E(CDIH)=40.770     E(NOE )=20.076     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1641.315        E(kin)=801.797       temperature=999.957    |
 | Etotal =839.518    grad(E)=70.393     E(BOND)=292.351    E(ANGL)=385.996    |
 | E(IMPR)=91.371     E(VDW )=16.299     E(CDIH)=34.082     E(NOE )=19.420     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1641.823        E(kin)=801.589       temperature=999.698    |
 | Etotal =840.233    grad(E)=69.089     E(BOND)=308.798    E(ANGL)=375.952    |
 | E(IMPR)=79.731     E(VDW )=17.107     E(CDIH)=37.258     E(NOE )=21.387     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1631.232        E(kin)=814.650       temperature=1015.987   |
 | Etotal =816.582    grad(E)=67.337     E(BOND)=291.169    E(ANGL)=367.603    |
 | E(IMPR)=79.167     E(VDW )=18.763     E(CDIH)=34.155     E(NOE )=25.726     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1622.523        E(kin)=822.922       temperature=1026.302   |
 | Etotal =799.601    grad(E)=68.621     E(BOND)=264.691    E(ANGL)=387.423    |
 | E(IMPR)=86.476     E(VDW )=18.332     E(CDIH)=32.489     E(NOE )=10.191     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1611.815        E(kin)=828.036       temperature=1032.680   |
 | Etotal =783.780    grad(E)=66.284     E(BOND)=291.118    E(ANGL)=353.634    |
 | E(IMPR)=72.888     E(VDW )=19.852     E(CDIH)=33.037     E(NOE )=13.251     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2902.305        E(kin)=835.426       temperature=1041.897   |
 | Etotal =2066.878   grad(E)=160.960    E(BOND)=270.232    E(ANGL)=897.671    |
 | E(IMPR)=834.557    E(VDW )=21.100     E(CDIH)=35.663     E(NOE )=7.654      |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1835.875        E(kin)=927.936       temperature=1157.271   |
 | Etotal =907.939    grad(E)=98.127     E(BOND)=292.097    E(ANGL)=393.489    |
 | E(IMPR)=124.870    E(VDW )=19.824     E(CDIH)=50.384     E(NOE )=27.275     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1748.534        E(kin)=812.895       temperature=1013.797   |
 | Etotal =935.640    grad(E)=97.546     E(BOND)=253.728    E(ANGL)=456.316    |
 | E(IMPR)=147.654    E(VDW )=19.714     E(CDIH)=43.311     E(NOE )=14.917     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1736.716        E(kin)=768.434       temperature=958.348    |
 | Etotal =968.282    grad(E)=102.861    E(BOND)=280.727    E(ANGL)=451.155    |
 | E(IMPR)=157.145    E(VDW )=18.710     E(CDIH)=30.511     E(NOE )=30.035     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1753.272        E(kin)=796.036       temperature=992.772    |
 | Etotal =957.236    grad(E)=110.793    E(BOND)=341.006    E(ANGL)=395.527    |
 | E(IMPR)=150.371    E(VDW )=20.374     E(CDIH)=27.906     E(NOE )=22.052     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1740.109        E(kin)=767.685       temperature=957.414    |
 | Etotal =972.424    grad(E)=112.336    E(BOND)=316.627    E(ANGL)=414.132    |
 | E(IMPR)=165.508    E(VDW )=21.951     E(CDIH)=33.626     E(NOE )=20.579     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1720.494        E(kin)=842.939       temperature=1051.267   |
 | Etotal =877.555    grad(E)=98.228     E(BOND)=260.578    E(ANGL)=400.639    |
 | E(IMPR)=139.996    E(VDW )=23.238     E(CDIH)=28.997     E(NOE )=24.108     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1707.659        E(kin)=795.405       temperature=991.985    |
 | Etotal =912.254    grad(E)=98.698     E(BOND)=271.710    E(ANGL)=428.743    |
 | E(IMPR)=135.206    E(VDW )=22.297     E(CDIH)=35.716     E(NOE )=18.582     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1719.159        E(kin)=749.288       temperature=934.471    |
 | Etotal =969.871    grad(E)=101.158    E(BOND)=297.784    E(ANGL)=477.642    |
 | E(IMPR)=117.476    E(VDW )=20.673     E(CDIH)=40.344     E(NOE )=15.951     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1727.141        E(kin)=813.262       temperature=1014.255   |
 | Etotal =913.879    grad(E)=103.581    E(BOND)=294.315    E(ANGL)=406.416    |
 | E(IMPR)=138.827    E(VDW )=20.319     E(CDIH)=37.733     E(NOE )=16.269     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1716.861        E(kin)=821.828       temperature=1024.938   |
 | Etotal =895.033    grad(E)=103.010    E(BOND)=286.580    E(ANGL)=385.987    |
 | E(IMPR)=142.478    E(VDW )=18.356     E(CDIH)=37.976     E(NOE )=23.657     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1727.393        E(kin)=830.434       temperature=1035.671   |
 | Etotal =896.959    grad(E)=102.131    E(BOND)=308.423    E(ANGL)=385.228    |
 | E(IMPR)=136.651    E(VDW )=16.851     E(CDIH)=39.635     E(NOE )=10.172     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1703.540        E(kin)=823.114       temperature=1026.542   |
 | Etotal =880.426    grad(E)=100.847    E(BOND)=304.376    E(ANGL)=359.549    |
 | E(IMPR)=143.034    E(VDW )=17.121     E(CDIH)=37.217     E(NOE )=19.129     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1698.320        E(kin)=805.102       temperature=1004.079   |
 | Etotal =893.218    grad(E)=101.710    E(BOND)=317.354    E(ANGL)=388.535    |
 | E(IMPR)=118.911    E(VDW )=17.453     E(CDIH)=38.575     E(NOE )=12.390     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1728.052        E(kin)=790.465       temperature=985.824    |
 | Etotal =937.588    grad(E)=104.712    E(BOND)=263.182    E(ANGL)=446.808    |
 | E(IMPR)=156.939    E(VDW )=16.331     E(CDIH)=42.812     E(NOE )=11.515     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1733.479        E(kin)=795.952       temperature=992.667    |
 | Etotal =937.527    grad(E)=108.448    E(BOND)=335.516    E(ANGL)=397.545    |
 | E(IMPR)=138.705    E(VDW )=17.151     E(CDIH)=40.283     E(NOE )=8.328      |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1732.046        E(kin)=827.351       temperature=1031.827   |
 | Etotal =904.695    grad(E)=102.054    E(BOND)=304.423    E(ANGL)=406.402    |
 | E(IMPR)=132.373    E(VDW )=17.659     E(CDIH)=36.312     E(NOE )=7.526      |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1710.855        E(kin)=830.577       temperature=1035.850   |
 | Etotal =880.278    grad(E)=95.940     E(BOND)=298.495    E(ANGL)=401.235    |
 | E(IMPR)=114.894    E(VDW )=19.395     E(CDIH)=36.007     E(NOE )=10.252     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1721.343        E(kin)=801.411       temperature=999.476    |
 | Etotal =919.932    grad(E)=102.108    E(BOND)=294.854    E(ANGL)=433.030    |
 | E(IMPR)=125.896    E(VDW )=20.238     E(CDIH)=28.035     E(NOE )=17.879     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1711.819        E(kin)=815.986       temperature=1017.653   |
 | Etotal =895.832    grad(E)=97.961     E(BOND)=327.845    E(ANGL)=392.875    |
 | E(IMPR)=103.000    E(VDW )=21.063     E(CDIH)=24.830     E(NOE )=26.219     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1702.916        E(kin)=803.881       temperature=1002.557   |
 | Etotal =899.035    grad(E)=94.435     E(BOND)=309.956    E(ANGL)=394.838    |
 | E(IMPR)=126.677    E(VDW )=19.423     E(CDIH)=28.473     E(NOE )=19.668     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1697.087        E(kin)=848.604       temperature=1058.332   |
 | Etotal =848.483    grad(E)=94.092     E(BOND)=283.052    E(ANGL)=353.183    |
 | E(IMPR)=128.782    E(VDW )=20.334     E(CDIH)=34.354     E(NOE )=28.778     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1739.965        E(kin)=759.089       temperature=946.694    |
 | Etotal =980.876    grad(E)=104.499    E(BOND)=356.107    E(ANGL)=444.290    |
 | E(IMPR)=104.908    E(VDW )=19.976     E(CDIH)=35.042     E(NOE )=20.552     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1714.670        E(kin)=838.885       temperature=1046.211   |
 | Etotal =875.785    grad(E)=95.191     E(BOND)=316.668    E(ANGL)=390.370    |
 | E(IMPR)=87.943     E(VDW )=19.021     E(CDIH)=33.746     E(NOE )=28.036     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1726.976        E(kin)=806.350       temperature=1005.635   |
 | Etotal =920.626    grad(E)=104.776    E(BOND)=317.009    E(ANGL)=405.029    |
 | E(IMPR)=128.109    E(VDW )=17.035     E(CDIH)=29.881     E(NOE )=23.563     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1710.184        E(kin)=767.951       temperature=957.746    |
 | Etotal =942.233    grad(E)=99.286     E(BOND)=331.013    E(ANGL)=429.998    |
 | E(IMPR)=121.903    E(VDW )=16.180     E(CDIH)=28.422     E(NOE )=14.718     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1710.766        E(kin)=819.152       temperature=1021.601   |
 | Etotal =891.614    grad(E)=96.856     E(BOND)=246.304    E(ANGL)=449.800    |
 | E(IMPR)=122.010    E(VDW )=15.909     E(CDIH)=31.359     E(NOE )=26.232     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1709.470        E(kin)=810.457       temperature=1010.757   |
 | Etotal =899.014    grad(E)=99.741     E(BOND)=271.631    E(ANGL)=447.019    |
 | E(IMPR)=111.567    E(VDW )=15.518     E(CDIH)=32.272     E(NOE )=21.007     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1716.887        E(kin)=748.372       temperature=933.328    |
 | Etotal =968.515    grad(E)=104.178    E(BOND)=328.729    E(ANGL)=453.657    |
 | E(IMPR)=122.028    E(VDW )=14.936     E(CDIH)=28.701     E(NOE )=20.465     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1718.882        E(kin)=816.656       temperature=1018.489   |
 | Etotal =902.225    grad(E)=101.573    E(BOND)=308.406    E(ANGL)=407.452    |
 | E(IMPR)=122.727    E(VDW )=13.690     E(CDIH)=28.367     E(NOE )=21.584     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1706.389        E(kin)=771.166       temperature=961.755    |
 | Etotal =935.223    grad(E)=100.132    E(BOND)=295.378    E(ANGL)=429.200    |
 | E(IMPR)=148.945    E(VDW )=13.110     E(CDIH)=30.088     E(NOE )=18.501     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1717.169        E(kin)=790.779       temperature=986.215    |
 | Etotal =926.390    grad(E)=98.142     E(BOND)=301.837    E(ANGL)=426.212    |
 | E(IMPR)=126.445    E(VDW )=13.523     E(CDIH)=33.243     E(NOE )=25.130     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1739.413        E(kin)=850.180       temperature=1060.297   |
 | Etotal =889.233    grad(E)=100.388    E(BOND)=288.040    E(ANGL)=418.223    |
 | E(IMPR)=111.486    E(VDW )=13.946     E(CDIH)=28.225     E(NOE )=29.312     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1716.400        E(kin)=789.529       temperature=984.656    |
 | Etotal =926.871    grad(E)=100.796    E(BOND)=304.808    E(ANGL)=415.487    |
 | E(IMPR)=135.930    E(VDW )=13.566     E(CDIH)=32.542     E(NOE )=24.538     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1717.020        E(kin)=831.697       temperature=1037.247   |
 | Etotal =885.323    grad(E)=98.733     E(BOND)=299.860    E(ANGL)=411.646    |
 | E(IMPR)=108.879    E(VDW )=14.389     E(CDIH)=29.847     E(NOE )=20.702     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1716.700        E(kin)=819.973       temperature=1022.624   |
 | Etotal =896.728    grad(E)=102.249    E(BOND)=287.771    E(ANGL)=436.197    |
 | E(IMPR)=111.317    E(VDW )=14.730     E(CDIH)=28.951     E(NOE )=17.762     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1739.733        E(kin)=831.707       temperature=1037.259   |
 | Etotal =908.026    grad(E)=103.737    E(BOND)=288.049    E(ANGL)=460.770    |
 | E(IMPR)=92.996     E(VDW )=15.611     E(CDIH)=28.221     E(NOE )=22.379     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1739.924        E(kin)=813.710       temperature=1014.814   |
 | Etotal =926.214    grad(E)=100.428    E(BOND)=282.045    E(ANGL)=447.913    |
 | E(IMPR)=123.652    E(VDW )=16.349     E(CDIH)=32.030     E(NOE )=24.227     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1720.158        E(kin)=859.208       temperature=1071.557   |
 | Etotal =860.950    grad(E)=95.277     E(BOND)=275.265    E(ANGL)=405.514    |
 | E(IMPR)=111.836    E(VDW )=17.504     E(CDIH)=28.708     E(NOE )=22.122     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1734.034        E(kin)=858.015       temperature=1070.069   |
 | Etotal =876.019    grad(E)=97.946     E(BOND)=254.030    E(ANGL)=460.942    |
 | E(IMPR)=92.734     E(VDW )=17.768     E(CDIH)=28.068     E(NOE )=22.478     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1711.781        E(kin)=765.402       temperature=954.567    |
 | Etotal =946.379    grad(E)=106.595    E(BOND)=304.536    E(ANGL)=463.077    |
 | E(IMPR)=112.495    E(VDW )=17.696     E(CDIH)=28.475     E(NOE )=20.100     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1717.916        E(kin)=787.928       temperature=982.661    |
 | Etotal =929.988    grad(E)=104.447    E(BOND)=306.858    E(ANGL)=449.477    |
 | E(IMPR)=106.313    E(VDW )=17.863     E(CDIH)=25.147     E(NOE )=24.330     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1726.780        E(kin)=845.234       temperature=1054.129   |
 | Etotal =881.546    grad(E)=100.755    E(BOND)=304.895    E(ANGL)=407.089    |
 | E(IMPR)=106.345    E(VDW )=19.372     E(CDIH)=28.937     E(NOE )=14.908     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1737.932        E(kin)=791.616       temperature=987.259    |
 | Etotal =946.316    grad(E)=104.042    E(BOND)=291.108    E(ANGL)=465.373    |
 | E(IMPR)=115.471    E(VDW )=20.727     E(CDIH)=25.511     E(NOE )=28.127     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1722.025        E(kin)=815.569       temperature=1017.132   |
 | Etotal =906.457    grad(E)=98.573     E(BOND)=290.420    E(ANGL)=416.713    |
 | E(IMPR)=121.821    E(VDW )=21.768     E(CDIH)=33.823     E(NOE )=21.911     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1728.191        E(kin)=784.990       temperature=978.996    |
 | Etotal =943.201    grad(E)=104.837    E(BOND)=294.360    E(ANGL)=470.481    |
 | E(IMPR)=109.627    E(VDW )=19.502     E(CDIH)=30.916     E(NOE )=18.315     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1707.103        E(kin)=799.890       temperature=997.579    |
 | Etotal =907.212    grad(E)=101.162    E(BOND)=262.660    E(ANGL)=452.533    |
 | E(IMPR)=125.030    E(VDW )=19.500     E(CDIH)=26.673     E(NOE )=20.815     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1710.346        E(kin)=814.721       temperature=1016.075   |
 | Etotal =895.625    grad(E)=104.145    E(BOND)=323.388    E(ANGL)=388.735    |
 | E(IMPR)=116.275    E(VDW )=17.348     E(CDIH)=24.185     E(NOE )=25.694     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1734.567        E(kin)=792.183       temperature=987.967    |
 | Etotal =942.384    grad(E)=107.475    E(BOND)=299.555    E(ANGL)=440.874    |
 | E(IMPR)=134.927    E(VDW )=18.111     E(CDIH)=27.430     E(NOE )=21.487     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1726.244        E(kin)=793.914       temperature=990.125    |
 | Etotal =932.331    grad(E)=106.772    E(BOND)=305.600    E(ANGL)=406.702    |
 | E(IMPR)=149.959    E(VDW )=16.971     E(CDIH)=26.076     E(NOE )=27.022     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1705.506        E(kin)=855.025       temperature=1066.340   |
 | Etotal =850.482    grad(E)=100.160    E(BOND)=302.207    E(ANGL)=377.848    |
 | E(IMPR)=105.667    E(VDW )=16.836     E(CDIH)=28.674     E(NOE )=19.250     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1717.128        E(kin)=775.755       temperature=967.478    |
 | Etotal =941.373    grad(E)=103.536    E(BOND)=320.323    E(ANGL)=424.959    |
 | E(IMPR)=123.307    E(VDW )=15.608     E(CDIH)=28.478     E(NOE )=28.697     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1712.924        E(kin)=765.606       temperature=954.822    |
 | Etotal =947.318    grad(E)=106.110    E(BOND)=322.191    E(ANGL)=454.878    |
 | E(IMPR)=115.586    E(VDW )=13.511     E(CDIH)=22.208     E(NOE )=18.943     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1702.063        E(kin)=838.816       temperature=1046.125   |
 | Etotal =863.246    grad(E)=97.230     E(BOND)=277.781    E(ANGL)=410.714    |
 | E(IMPR)=118.996    E(VDW )=13.590     E(CDIH)=25.951     E(NOE )=16.215     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1707.656        E(kin)=820.178       temperature=1022.880   |
 | Etotal =887.478    grad(E)=99.756     E(BOND)=293.402    E(ANGL)=421.779    |
 | E(IMPR)=111.361    E(VDW )=14.889     E(CDIH)=33.700     E(NOE )=12.348     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1722.845        E(kin)=812.559       temperature=1013.378   |
 | Etotal =910.286    grad(E)=102.481    E(BOND)=352.928    E(ANGL)=384.593    |
 | E(IMPR)=104.866    E(VDW )=16.120     E(CDIH)=30.943     E(NOE )=20.835     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1720.911        E(kin)=816.382       temperature=1018.146   |
 | Etotal =904.529    grad(E)=101.314    E(BOND)=296.985    E(ANGL)=447.537    |
 | E(IMPR)=95.702     E(VDW )=16.397     E(CDIH)=34.200     E(NOE )=13.708     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1719.083        E(kin)=796.228       temperature=993.012    |
 | Etotal =922.855    grad(E)=103.519    E(BOND)=322.172    E(ANGL)=437.663    |
 | E(IMPR)=107.123    E(VDW )=15.987     E(CDIH)=28.742     E(NOE )=11.169     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1713.612        E(kin)=801.733       temperature=999.877    |
 | Etotal =911.879    grad(E)=103.012    E(BOND)=316.180    E(ANGL)=400.785    |
 | E(IMPR)=129.558    E(VDW )=16.812     E(CDIH)=27.608     E(NOE )=20.936     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1704.528        E(kin)=794.695       temperature=991.100    |
 | Etotal =909.833    grad(E)=100.872    E(BOND)=281.502    E(ANGL)=442.761    |
 | E(IMPR)=119.815    E(VDW )=17.660     E(CDIH)=31.649     E(NOE )=16.445     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1720.015        E(kin)=807.258       temperature=1006.767   |
 | Etotal =912.757    grad(E)=101.469    E(BOND)=315.449    E(ANGL)=419.240    |
 | E(IMPR)=109.876    E(VDW )=16.317     E(CDIH)=33.399     E(NOE )=18.475     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1699.390        E(kin)=814.947       temperature=1016.356   |
 | Etotal =884.443    grad(E)=100.149    E(BOND)=292.576    E(ANGL)=419.786    |
 | E(IMPR)=103.945    E(VDW )=15.683     E(CDIH)=30.659     E(NOE )=21.795     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1722.227        E(kin)=787.608       temperature=982.261    |
 | Etotal =934.619    grad(E)=103.329    E(BOND)=345.882    E(ANGL)=415.741    |
 | E(IMPR)=110.627    E(VDW )=16.541     E(CDIH)=30.206     E(NOE )=15.622     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1712.072        E(kin)=795.825       temperature=992.509    |
 | Etotal =916.247    grad(E)=102.332    E(BOND)=302.691    E(ANGL)=452.551    |
 | E(IMPR)=97.210     E(VDW )=16.260     E(CDIH)=31.152     E(NOE )=16.384     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1716.342        E(kin)=775.910       temperature=967.672    |
 | Etotal =940.432    grad(E)=102.479    E(BOND)=340.422    E(ANGL)=422.929    |
 | E(IMPR)=106.786    E(VDW )=16.918     E(CDIH)=37.445     E(NOE )=15.931     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1719.140        E(kin)=786.383       temperature=980.733    |
 | Etotal =932.757    grad(E)=101.029    E(BOND)=323.442    E(ANGL)=411.518    |
 | E(IMPR)=122.472    E(VDW )=16.701     E(CDIH)=30.130     E(NOE )=28.493     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1730.384        E(kin)=802.410       temperature=1000.721   |
 | Etotal =927.974    grad(E)=101.076    E(BOND)=315.309    E(ANGL)=432.128    |
 | E(IMPR)=118.146    E(VDW )=15.152     E(CDIH)=32.040     E(NOE )=15.198     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1732.310        E(kin)=797.261       temperature=994.300    |
 | Etotal =935.048    grad(E)=103.009    E(BOND)=339.181    E(ANGL)=419.390    |
 | E(IMPR)=109.749    E(VDW )=14.162     E(CDIH)=33.528     E(NOE )=19.040     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1732.025        E(kin)=847.462       temperature=1056.907   |
 | Etotal =884.563    grad(E)=99.565     E(BOND)=298.474    E(ANGL)=424.704    |
 | E(IMPR)=97.030     E(VDW )=14.753     E(CDIH)=37.600     E(NOE )=12.002     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1708.453        E(kin)=805.958       temperature=1005.146   |
 | Etotal =902.495    grad(E)=99.332     E(BOND)=308.205    E(ANGL)=408.058    |
 | E(IMPR)=120.875    E(VDW )=15.316     E(CDIH)=35.580     E(NOE )=14.461     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1716.852        E(kin)=806.065       temperature=1005.280   |
 | Etotal =910.787    grad(E)=99.386     E(BOND)=324.694    E(ANGL)=414.546    |
 | E(IMPR)=110.822    E(VDW )=14.122     E(CDIH)=33.669     E(NOE )=12.935     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1726.798        E(kin)=777.708       temperature=969.914    |
 | Etotal =949.091    grad(E)=103.607    E(BOND)=320.687    E(ANGL)=432.913    |
 | E(IMPR)=129.712    E(VDW )=14.599     E(CDIH)=38.526     E(NOE )=12.654     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1697.280        E(kin)=803.017       temperature=1001.479   |
 | Etotal =894.263    grad(E)=98.262     E(BOND)=291.634    E(ANGL)=436.195    |
 | E(IMPR)=104.175    E(VDW )=14.043     E(CDIH)=32.792     E(NOE )=15.423     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1706.310        E(kin)=795.043       temperature=991.533    |
 | Etotal =911.268    grad(E)=99.387     E(BOND)=288.110    E(ANGL)=432.087    |
 | E(IMPR)=118.403    E(VDW )=15.061     E(CDIH)=37.725     E(NOE )=19.882     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1714.790        E(kin)=795.856       temperature=992.548    |
 | Etotal =918.934    grad(E)=103.594    E(BOND)=312.836    E(ANGL)=400.515    |
 | E(IMPR)=126.572    E(VDW )=15.417     E(CDIH)=42.593     E(NOE )=21.002     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1718.928        E(kin)=788.440       temperature=983.299    |
 | Etotal =930.487    grad(E)=103.676    E(BOND)=305.290    E(ANGL)=433.235    |
 | E(IMPR)=118.998    E(VDW )=16.074     E(CDIH)=30.112     E(NOE )=26.778     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1729.354        E(kin)=815.664       temperature=1017.251   |
 | Etotal =913.690    grad(E)=100.885    E(BOND)=293.368    E(ANGL)=446.691    |
 | E(IMPR)=107.826    E(VDW )=15.129     E(CDIH)=32.155     E(NOE )=18.522     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1721.958        E(kin)=807.600       temperature=1007.194   |
 | Etotal =914.358    grad(E)=99.979     E(BOND)=310.651    E(ANGL)=437.091    |
 | E(IMPR)=96.793     E(VDW )=16.377     E(CDIH)=33.501     E(NOE )=19.946     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1749.597        E(kin)=785.838       temperature=980.053    |
 | Etotal =963.759    grad(E)=107.811    E(BOND)=307.135    E(ANGL)=452.350    |
 | E(IMPR)=129.985    E(VDW )=16.573     E(CDIH)=36.023     E(NOE )=21.693     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1738.538        E(kin)=840.930       temperature=1048.761   |
 | Etotal =897.608    grad(E)=99.918     E(BOND)=304.169    E(ANGL)=421.829    |
 | E(IMPR)=97.345     E(VDW )=17.254     E(CDIH)=35.115     E(NOE )=21.896     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1733.569        E(kin)=797.618       temperature=994.745    |
 | Etotal =935.951    grad(E)=101.147    E(BOND)=288.651    E(ANGL)=445.273    |
 | E(IMPR)=124.900    E(VDW )=16.784     E(CDIH)=37.628     E(NOE )=22.715     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1730.018        E(kin)=832.858       temperature=1038.694   |
 | Etotal =897.161    grad(E)=99.834     E(BOND)=301.347    E(ANGL)=406.953    |
 | E(IMPR)=111.073    E(VDW )=16.309     E(CDIH)=30.364     E(NOE )=31.114     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1721.099        E(kin)=779.251       temperature=971.839    |
 | Etotal =941.848    grad(E)=106.258    E(BOND)=289.323    E(ANGL)=465.641    |
 | E(IMPR)=119.916    E(VDW )=15.894     E(CDIH)=32.306     E(NOE )=18.768     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1712.210        E(kin)=754.943       temperature=941.524    |
 | Etotal =957.266    grad(E)=103.624    E(BOND)=336.837    E(ANGL)=421.260    |
 | E(IMPR)=120.730    E(VDW )=17.843     E(CDIH)=38.872     E(NOE )=21.724     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1712.222        E(kin)=769.734       temperature=959.970    |
 | Etotal =942.487    grad(E)=102.215    E(BOND)=297.015    E(ANGL)=461.245    |
 | E(IMPR)=104.254    E(VDW )=16.802     E(CDIH)=42.973     E(NOE )=20.199     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1728.529        E(kin)=860.895       temperature=1073.660   |
 | Etotal =867.634    grad(E)=96.431     E(BOND)=283.125    E(ANGL)=419.208    |
 | E(IMPR)=89.818     E(VDW )=15.846     E(CDIH)=37.356     E(NOE )=22.281     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1724.940        E(kin)=769.758       temperature=960.000    |
 | Etotal =955.181    grad(E)=105.464    E(BOND)=306.772    E(ANGL)=460.444    |
 | E(IMPR)=121.788    E(VDW )=15.195     E(CDIH)=32.105     E(NOE )=18.878     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1736.596        E(kin)=770.815       temperature=961.318    |
 | Etotal =965.781    grad(E)=102.168    E(BOND)=307.575    E(ANGL)=482.038    |
 | E(IMPR)=107.447    E(VDW )=14.506     E(CDIH)=34.439     E(NOE )=19.775     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1722.621        E(kin)=828.745       temperature=1033.565   |
 | Etotal =893.876    grad(E)=99.810     E(BOND)=311.592    E(ANGL)=401.770    |
 | E(IMPR)=112.245    E(VDW )=13.576     E(CDIH)=37.267     E(NOE )=17.426     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1719.933        E(kin)=833.150       temperature=1039.058   |
 | Etotal =886.783    grad(E)=101.213    E(BOND)=286.468    E(ANGL)=403.905    |
 | E(IMPR)=124.428    E(VDW )=13.263     E(CDIH)=42.776     E(NOE )=15.943     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1738.512        E(kin)=829.304       temperature=1034.262   |
 | Etotal =909.208    grad(E)=101.936    E(BOND)=320.342    E(ANGL)=398.634    |
 | E(IMPR)=110.271    E(VDW )=12.683     E(CDIH)=44.829     E(NOE )=22.451     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1740.012        E(kin)=780.984       temperature=974.001    |
 | Etotal =959.027    grad(E)=104.200    E(BOND)=298.363    E(ANGL)=475.448    |
 | E(IMPR)=114.106    E(VDW )=12.424     E(CDIH)=39.454     E(NOE )=19.231     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1717.698        E(kin)=754.479       temperature=940.944    |
 | Etotal =963.219    grad(E)=105.249    E(BOND)=371.692    E(ANGL)=401.379    |
 | E(IMPR)=116.484    E(VDW )=14.091     E(CDIH)=30.402     E(NOE )=29.170     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1703.326        E(kin)=811.305       temperature=1011.815   |
 | Etotal =892.020    grad(E)=103.822    E(BOND)=258.072    E(ANGL)=466.294    |
 | E(IMPR)=104.668    E(VDW )=14.306     E(CDIH)=29.776     E(NOE )=18.904     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1704.326        E(kin)=776.289       temperature=968.145    |
 | Etotal =928.036    grad(E)=103.870    E(BOND)=292.031    E(ANGL)=446.747    |
 | E(IMPR)=126.221    E(VDW )=14.141     E(CDIH)=27.327     E(NOE )=21.569     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1698.227        E(kin)=777.417       temperature=969.552    |
 | Etotal =920.810    grad(E)=102.852    E(BOND)=324.000    E(ANGL)=435.003    |
 | E(IMPR)=99.997     E(VDW )=14.676     E(CDIH)=25.371     E(NOE )=21.762     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1732.600        E(kin)=805.487       temperature=1004.559   |
 | Etotal =927.113    grad(E)=104.690    E(BOND)=288.620    E(ANGL)=449.402    |
 | E(IMPR)=113.482    E(VDW )=16.601     E(CDIH)=37.485     E(NOE )=21.523     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1724.445        E(kin)=808.767       temperature=1008.650   |
 | Etotal =915.678    grad(E)=102.565    E(BOND)=321.862    E(ANGL)=394.076    |
 | E(IMPR)=123.179    E(VDW )=15.340     E(CDIH)=33.528     E(NOE )=27.693     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1703.850        E(kin)=763.973       temperature=952.785    |
 | Etotal =939.877    grad(E)=105.981    E(BOND)=312.250    E(ANGL)=453.205    |
 | E(IMPR)=110.030    E(VDW )=15.050     E(CDIH)=25.366     E(NOE )=23.977     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1697.101        E(kin)=839.504       temperature=1046.983   |
 | Etotal =857.597    grad(E)=98.736     E(BOND)=284.765    E(ANGL)=420.472    |
 | E(IMPR)=95.421     E(VDW )=15.342     E(CDIH)=26.063     E(NOE )=15.535     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1687.642        E(kin)=843.256       temperature=1051.663   |
 | Etotal =844.385    grad(E)=99.140     E(BOND)=274.542    E(ANGL)=407.674    |
 | E(IMPR)=94.085     E(VDW )=16.974     E(CDIH)=28.862     E(NOE )=22.247     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1710.250        E(kin)=810.516       temperature=1010.830   |
 | Etotal =899.734    grad(E)=101.200    E(BOND)=271.940    E(ANGL)=420.320    |
 | E(IMPR)=134.531    E(VDW )=16.964     E(CDIH)=27.326     E(NOE )=28.653     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1723.033        E(kin)=847.406       temperature=1056.839   |
 | Etotal =875.626    grad(E)=99.713     E(BOND)=296.721    E(ANGL)=398.975    |
 | E(IMPR)=100.516    E(VDW )=17.579     E(CDIH)=27.057     E(NOE )=34.778     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1743.884        E(kin)=735.577       temperature=917.371    |
 | Etotal =1008.307   grad(E)=107.592    E(BOND)=329.855    E(ANGL)=490.675    |
 | E(IMPR)=113.334    E(VDW )=16.489     E(CDIH)=28.127     E(NOE )=29.827     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1728.574        E(kin)=772.984       temperature=964.022    |
 | Etotal =955.590    grad(E)=108.802    E(BOND)=309.133    E(ANGL)=465.723    |
 | E(IMPR)=111.952    E(VDW )=16.441     E(CDIH)=30.627     E(NOE )=21.715     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1707.696        E(kin)=811.134       temperature=1011.601   |
 | Etotal =896.563    grad(E)=100.692    E(BOND)=281.142    E(ANGL)=434.925    |
 | E(IMPR)=105.433    E(VDW )=15.141     E(CDIH)=40.034     E(NOE )=19.889     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1699.289        E(kin)=833.043       temperature=1038.925   |
 | Etotal =866.246    grad(E)=98.865     E(BOND)=291.624    E(ANGL)=401.622    |
 | E(IMPR)=104.723    E(VDW )=15.869     E(CDIH)=32.490     E(NOE )=19.917     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1734.705        E(kin)=817.790       temperature=1019.903   |
 | Etotal =916.914    grad(E)=105.217    E(BOND)=300.913    E(ANGL)=442.129    |
 | E(IMPR)=98.702     E(VDW )=15.619     E(CDIH)=37.464     E(NOE )=22.087     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1706.960        E(kin)=796.962       temperature=993.926    |
 | Etotal =909.998    grad(E)=103.097    E(BOND)=278.836    E(ANGL)=449.216    |
 | E(IMPR)=115.578    E(VDW )=15.976     E(CDIH)=35.452     E(NOE )=14.941     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1719.834        E(kin)=777.517       temperature=969.677    |
 | Etotal =942.317    grad(E)=104.646    E(BOND)=318.593    E(ANGL)=445.865    |
 | E(IMPR)=101.714    E(VDW )=16.242     E(CDIH)=33.083     E(NOE )=26.821     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1736.899        E(kin)=841.884       temperature=1049.951   |
 | Etotal =895.015    grad(E)=99.937     E(BOND)=310.717    E(ANGL)=407.632    |
 | E(IMPR)=104.653    E(VDW )=17.890     E(CDIH)=34.435     E(NOE )=19.688     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1723.338        E(kin)=813.796       temperature=1014.921   |
 | Etotal =909.542    grad(E)=100.323    E(BOND)=328.716    E(ANGL)=398.928    |
 | E(IMPR)=104.735    E(VDW )=18.014     E(CDIH)=33.520     E(NOE )=25.628     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1728.505        E(kin)=773.165       temperature=964.248    |
 | Etotal =955.340    grad(E)=106.411    E(BOND)=315.613    E(ANGL)=455.587    |
 | E(IMPR)=107.372    E(VDW )=18.014     E(CDIH)=35.899     E(NOE )=22.856     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1724.071        E(kin)=816.535       temperature=1018.338   |
 | Etotal =907.536    grad(E)=101.073    E(BOND)=294.718    E(ANGL)=408.501    |
 | E(IMPR)=126.988    E(VDW )=18.521     E(CDIH)=35.111     E(NOE )=23.696     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1722.159        E(kin)=846.676       temperature=1055.927   |
 | Etotal =875.483    grad(E)=100.360    E(BOND)=300.082    E(ANGL)=385.555    |
 | E(IMPR)=119.472    E(VDW )=16.075     E(CDIH)=38.376     E(NOE )=15.923     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1726.591        E(kin)=797.222       temperature=994.252    |
 | Etotal =929.369    grad(E)=104.955    E(BOND)=303.919    E(ANGL)=424.705    |
 | E(IMPR)=123.578    E(VDW )=16.567     E(CDIH)=42.201     E(NOE )=18.398     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1724.731        E(kin)=791.363       temperature=986.945    |
 | Etotal =933.368    grad(E)=104.666    E(BOND)=299.919    E(ANGL)=442.146    |
 | E(IMPR)=123.372    E(VDW )=14.821     E(CDIH)=41.654     E(NOE )=11.456     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1744.518        E(kin)=811.490       temperature=1012.046   |
 | Etotal =933.028    grad(E)=106.892    E(BOND)=294.088    E(ANGL)=436.526    |
 | E(IMPR)=123.164    E(VDW )=15.513     E(CDIH)=44.240     E(NOE )=19.496     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1729.587        E(kin)=812.372       temperature=1013.145   |
 | Etotal =917.215    grad(E)=99.602     E(BOND)=336.054    E(ANGL)=408.828    |
 | E(IMPR)=89.928     E(VDW )=17.589     E(CDIH)=45.274     E(NOE )=19.544     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1739.698        E(kin)=837.536       temperature=1044.528   |
 | Etotal =902.162    grad(E)=102.541    E(BOND)=295.842    E(ANGL)=432.507    |
 | E(IMPR)=97.414     E(VDW )=20.338     E(CDIH)=44.175     E(NOE )=11.887     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1724.431        E(kin)=812.348       temperature=1013.115   |
 | Etotal =912.083    grad(E)=101.444    E(BOND)=307.303    E(ANGL)=421.812    |
 | E(IMPR)=102.502    E(VDW )=20.052     E(CDIH)=44.059     E(NOE )=16.355     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1725.122        E(kin)=814.616       temperature=1015.944   |
 | Etotal =910.507    grad(E)=103.125    E(BOND)=275.309    E(ANGL)=461.362    |
 | E(IMPR)=105.808    E(VDW )=19.224     E(CDIH)=35.782     E(NOE )=13.021     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1723.176        E(kin)=779.547       temperature=972.208    |
 | Etotal =943.630    grad(E)=105.649    E(BOND)=301.334    E(ANGL)=440.809    |
 | E(IMPR)=122.145    E(VDW )=17.889     E(CDIH)=32.406     E(NOE )=29.047     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1756.755        E(kin)=794.645       temperature=991.038    |
 | Etotal =962.110    grad(E)=105.613    E(BOND)=285.383    E(ANGL)=451.521    |
 | E(IMPR)=139.887    E(VDW )=17.336     E(CDIH)=34.623     E(NOE )=33.360     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1733.380        E(kin)=809.909       temperature=1010.074   |
 | Etotal =923.471    grad(E)=101.588    E(BOND)=272.214    E(ANGL)=459.275    |
 | E(IMPR)=120.648    E(VDW )=15.729     E(CDIH)=34.775     E(NOE )=20.829     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1724.620        E(kin)=798.472       temperature=995.810    |
 | Etotal =926.148    grad(E)=105.370    E(BOND)=286.451    E(ANGL)=430.489    |
 | E(IMPR)=135.432    E(VDW )=16.175     E(CDIH)=37.369     E(NOE )=20.232     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1742.481        E(kin)=816.509       temperature=1018.305   |
 | Etotal =925.972    grad(E)=106.171    E(BOND)=292.493    E(ANGL)=436.423    |
 | E(IMPR)=113.568    E(VDW )=16.496     E(CDIH)=44.321     E(NOE )=22.671     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1729.462        E(kin)=827.715       temperature=1032.280   |
 | Etotal =901.747    grad(E)=106.295    E(BOND)=274.071    E(ANGL)=448.719    |
 | E(IMPR)=110.035    E(VDW )=14.845     E(CDIH)=34.091     E(NOE )=19.985     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1725.114        E(kin)=797.074       temperature=994.067    |
 | Etotal =928.040    grad(E)=105.912    E(BOND)=272.289    E(ANGL)=464.323    |
 | E(IMPR)=125.489    E(VDW )=14.379     E(CDIH)=28.250     E(NOE )=23.309     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1717.751        E(kin)=817.155       temperature=1019.111   |
 | Etotal =900.596    grad(E)=104.639    E(BOND)=273.168    E(ANGL)=436.964    |
 | E(IMPR)=119.475    E(VDW )=14.042     E(CDIH)=28.873     E(NOE )=28.073     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1725.980        E(kin)=799.907       temperature=997.600    |
 | Etotal =926.073    grad(E)=103.526    E(BOND)=256.331    E(ANGL)=477.679    |
 | E(IMPR)=122.498    E(VDW )=14.091     E(CDIH)=36.848     E(NOE )=18.627     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1740.894        E(kin)=799.434       temperature=997.010    |
 | Etotal =941.459    grad(E)=107.371    E(BOND)=302.061    E(ANGL)=451.791    |
 | E(IMPR)=119.412    E(VDW )=14.105     E(CDIH)=38.635     E(NOE )=15.456     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1722.305        E(kin)=829.587       temperature=1034.615   |
 | Etotal =892.718    grad(E)=103.387    E(BOND)=267.746    E(ANGL)=465.111    |
 | E(IMPR)=91.020     E(VDW )=13.801     E(CDIH)=31.848     E(NOE )=23.192     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1732.761        E(kin)=736.213       temperature=918.164    |
 | Etotal =996.548    grad(E)=110.322    E(BOND)=344.875    E(ANGL)=471.144    |
 | E(IMPR)=118.165    E(VDW )=14.662     E(CDIH)=31.611     E(NOE )=16.091     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3003.949        E(kin)=762.946       temperature=951.504    |
 | Etotal =2241.003   grad(E)=122.818    E(BOND)=324.442    E(ANGL)=487.291    |
 | E(IMPR)=112.243    E(VDW )=9.661      E(CDIH)=1290.100   E(NOE )=17.267     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1507.419        E(kin)=763.726       temperature=952.477    |
 | Etotal =743.693    grad(E)=74.736     E(BOND)=202.747    E(ANGL)=325.976    |
 | E(IMPR)=85.217     E(VDW )=16.191     E(CDIH)=47.510     E(NOE )=66.052     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00261     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1513.039        E(kin)=763.726       temperature=952.477    |
 | Etotal =749.313    grad(E)=74.738     E(BOND)=202.747    E(ANGL)=325.976    |
 | E(IMPR)=85.217     E(VDW )=21.811     E(CDIH)=47.510     E(NOE )=66.052     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1469.270        E(kin)=709.606       temperature=884.981    |
 | Etotal =759.664    grad(E)=74.655     E(BOND)=194.561    E(ANGL)=342.240    |
 | E(IMPR)=102.965    E(VDW )=28.379     E(CDIH)=18.418     E(NOE )=73.101     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983312     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1479.445        E(kin)=709.606       temperature=884.981    |
 | Etotal =769.840    grad(E)=74.660     E(BOND)=194.561    E(ANGL)=342.240    |
 | E(IMPR)=102.965    E(VDW )=38.554     E(CDIH)=18.418     E(NOE )=73.101     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1335.496        E(kin)=679.196       temperature=847.056    |
 | Etotal =656.299    grad(E)=71.738     E(BOND)=185.027    E(ANGL)=308.134    |
 | E(IMPR)=60.117     E(VDW )=13.059     E(CDIH)=11.561     E(NOE )=78.402     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996536     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1339.628        E(kin)=679.196       temperature=847.056    |
 | Etotal =660.432    grad(E)=71.743     E(BOND)=185.027    E(ANGL)=308.134    |
 | E(IMPR)=60.117     E(VDW )=17.192     E(CDIH)=11.561     E(NOE )=78.402     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1356.987        E(kin)=594.626       temperature=741.585    |
 | Etotal =762.361    grad(E)=73.489     E(BOND)=223.105    E(ANGL)=329.713    |
 | E(IMPR)=66.267     E(VDW )=20.013     E(CDIH)=32.594     E(NOE )=90.668     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.926981     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1363.628        E(kin)=594.626       temperature=741.585    |
 | Etotal =769.001    grad(E)=73.491     E(BOND)=223.105    E(ANGL)=329.713    |
 | E(IMPR)=66.267     E(VDW )=26.654     E(CDIH)=32.594     E(NOE )=90.668     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1217.699        E(kin)=627.098       temperature=782.082    |
 | Etotal =590.601    grad(E)=68.316     E(BOND)=156.467    E(ANGL)=266.158    |
 | E(IMPR)=72.438     E(VDW )=21.635     E(CDIH)=39.547     E(NOE )=34.355     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04278     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1224.342        E(kin)=627.098       temperature=782.082    |
 | Etotal =597.244    grad(E)=68.318     E(BOND)=156.467    E(ANGL)=266.158    |
 | E(IMPR)=72.438     E(VDW )=28.278     E(CDIH)=39.547     E(NOE )=34.355     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1210.457        E(kin)=578.527       temperature=721.506    |
 | Etotal =631.931    grad(E)=70.791     E(BOND)=185.781    E(ANGL)=270.498    |
 | E(IMPR)=53.892     E(VDW )=40.592     E(CDIH)=29.035     E(NOE )=52.133     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03072     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1223.988        E(kin)=578.527       temperature=721.506    |
 | Etotal =645.462    grad(E)=70.786     E(BOND)=185.781    E(ANGL)=270.498    |
 | E(IMPR)=53.892     E(VDW )=54.123     E(CDIH)=29.035     E(NOE )=52.133     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1135.548        E(kin)=504.787       temperature=629.542    |
 | Etotal =630.762    grad(E)=73.120     E(BOND)=171.325    E(ANGL)=275.108    |
 | E(IMPR)=62.533     E(VDW )=41.522     E(CDIH)=35.091     E(NOE )=45.182     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968526     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1148.527        E(kin)=504.787       temperature=629.542    |
 | Etotal =643.740    grad(E)=73.130     E(BOND)=171.325    E(ANGL)=275.108    |
 | E(IMPR)=62.533     E(VDW )=54.501     E(CDIH)=35.091     E(NOE )=45.182     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1051.265        E(kin)=481.136       temperature=600.046    |
 | Etotal =570.129    grad(E)=67.745     E(BOND)=159.975    E(ANGL)=235.745    |
 | E(IMPR)=61.370     E(VDW )=41.834     E(CDIH)=11.314     E(NOE )=59.892     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00008     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1063.751        E(kin)=481.136       temperature=600.046    |
 | Etotal =582.615    grad(E)=67.763     E(BOND)=159.975    E(ANGL)=235.745    |
 | E(IMPR)=61.370     E(VDW )=54.319     E(CDIH)=11.314     E(NOE )=59.892     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=989.616         E(kin)=431.443       temperature=538.072    |
 | Etotal =558.173    grad(E)=69.037     E(BOND)=142.440    E(ANGL)=237.730    |
 | E(IMPR)=53.997     E(VDW )=41.579     E(CDIH)=43.779     E(NOE )=38.648     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.978312     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1000.821        E(kin)=431.443       temperature=538.072    |
 | Etotal =569.378    grad(E)=69.052     E(BOND)=142.440    E(ANGL)=237.730    |
 | E(IMPR)=53.997     E(VDW )=52.784     E(CDIH)=43.779     E(NOE )=38.648     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=872.373         E(kin)=411.709       temperature=513.461    |
 | Etotal =460.663    grad(E)=60.675     E(BOND)=120.708    E(ANGL)=193.976    |
 | E(IMPR)=51.562     E(VDW )=28.368     E(CDIH)=15.961     E(NOE )=50.088     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02692     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=878.934         E(kin)=411.709       temperature=513.461    |
 | Etotal =467.225    grad(E)=60.671     E(BOND)=120.708    E(ANGL)=193.976    |
 | E(IMPR)=51.562     E(VDW )=34.929     E(CDIH)=15.961     E(NOE )=50.088     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=830.023         E(kin)=352.662       temperature=439.821    |
 | Etotal =477.361    grad(E)=60.671     E(BOND)=119.531    E(ANGL)=208.941    |
 | E(IMPR)=43.323     E(VDW )=26.550     E(CDIH)=15.811     E(NOE )=63.205     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977379     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=834.985         E(kin)=352.662       temperature=439.821    |
 | Etotal =482.323    grad(E)=60.663     E(BOND)=119.531    E(ANGL)=208.941    |
 | E(IMPR)=43.323     E(VDW )=31.512     E(CDIH)=15.811     E(NOE )=63.205     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=749.541         E(kin)=336.169       temperature=419.251    |
 | Etotal =413.372    grad(E)=56.790     E(BOND)=116.857    E(ANGL)=159.559    |
 | E(IMPR)=34.912     E(VDW )=28.046     E(CDIH)=30.253     E(NOE )=43.746     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04813     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=754.412         E(kin)=336.169       temperature=419.251    |
 | Etotal =418.243    grad(E)=56.800     E(BOND)=116.857    E(ANGL)=159.559    |
 | E(IMPR)=34.912     E(VDW )=32.917     E(CDIH)=30.253     E(NOE )=43.746     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=671.425         E(kin)=272.537       temperature=339.893    |
 | Etotal =398.888    grad(E)=58.666     E(BOND)=90.624     E(ANGL)=167.669    |
 | E(IMPR)=33.349     E(VDW )=25.900     E(CDIH)=24.599     E(NOE )=56.747     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.971123     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=674.804         E(kin)=272.537       temperature=339.893    |
 | Etotal =402.268    grad(E)=58.683     E(BOND)=90.624     E(ANGL)=167.669    |
 | E(IMPR)=33.349     E(VDW )=29.279     E(CDIH)=24.599     E(NOE )=56.747     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=586.633         E(kin)=244.437       temperature=304.848    |
 | Etotal =342.196    grad(E)=51.686     E(BOND)=79.827     E(ANGL)=126.355    |
 | E(IMPR)=37.679     E(VDW )=19.935     E(CDIH)=16.840     E(NOE )=61.562     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01616     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=587.363         E(kin)=244.437       temperature=304.848    |
 | Etotal =342.926    grad(E)=51.686     E(BOND)=79.827     E(ANGL)=126.355    |
 | E(IMPR)=37.679     E(VDW )=20.664     E(CDIH)=16.840     E(NOE )=61.562     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=508.477         E(kin)=192.895       temperature=240.568    |
 | Etotal =315.582    grad(E)=49.926     E(BOND)=75.383     E(ANGL)=126.330    |
 | E(IMPR)=28.721     E(VDW )=16.239     E(CDIH)=12.079     E(NOE )=56.830     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.962272     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=509.750         E(kin)=192.895       temperature=240.568    |
 | Etotal =316.855    grad(E)=49.957     E(BOND)=75.383     E(ANGL)=126.330    |
 | E(IMPR)=28.721     E(VDW )=17.512     E(CDIH)=12.079     E(NOE )=56.830     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=426.064         E(kin)=172.928       temperature=215.666    |
 | Etotal =253.136    grad(E)=41.890     E(BOND)=52.778     E(ANGL)=94.110     |
 | E(IMPR)=23.926     E(VDW )=11.733     E(CDIH)=10.733     E(NOE )=59.857     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.07833     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=424.713         E(kin)=172.928       temperature=215.666    |
 | Etotal =251.786    grad(E)=41.904     E(BOND)=52.778     E(ANGL)=94.110     |
 | E(IMPR)=23.926     E(VDW )=10.383     E(CDIH)=10.733     E(NOE )=59.857     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=337.639         E(kin)=121.196       temperature=151.149    |
 | Etotal =216.443    grad(E)=38.219     E(BOND)=46.138     E(ANGL)=74.554     |
 | E(IMPR)=17.820     E(VDW )=8.499      E(CDIH)=10.698     E(NOE )=58.734     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00766     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=337.350         E(kin)=121.196       temperature=151.149    |
 | Etotal =216.154    grad(E)=38.220     E(BOND)=46.138     E(ANGL)=74.554     |
 | E(IMPR)=17.820     E(VDW )=8.209      E(CDIH)=10.698     E(NOE )=58.734     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=263.193         E(kin)=82.943        temperature=103.442    |
 | Etotal =180.250    grad(E)=31.216     E(BOND)=30.400     E(ANGL)=58.005     |
 | E(IMPR)=15.786     E(VDW )=4.241      E(CDIH)=13.242     E(NOE )=58.576     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03442     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =127.667    grad(E)=3.356      E(BOND)=5.901      E(ANGL)=21.509     |
 | E(IMPR)=4.368      E(VDW )=24.474     E(CDIH)=11.808     E(NOE )=59.606     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.489    grad(E)=2.117      E(BOND)=5.087      E(ANGL)=20.238     |
 | E(IMPR)=3.627      E(VDW )=22.129     E(CDIH)=10.734     E(NOE )=60.675     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.975    grad(E)=1.579      E(BOND)=4.508      E(ANGL)=19.215     |
 | E(IMPR)=3.395      E(VDW )=20.524     E(CDIH)=10.060     E(NOE )=62.272     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.001    grad(E)=1.438      E(BOND)=4.140      E(ANGL)=18.633     |
 | E(IMPR)=3.166      E(VDW )=18.689     E(CDIH)=10.416     E(NOE )=62.958     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.750    grad(E)=1.301      E(BOND)=4.048      E(ANGL)=18.619     |
 | E(IMPR)=3.110      E(VDW )=17.519     E(CDIH)=10.571     E(NOE )=62.884     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.095    grad(E)=1.204      E(BOND)=4.005      E(ANGL)=18.315     |
 | E(IMPR)=2.984      E(VDW )=16.453     E(CDIH)=10.037     E(NOE )=63.301     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.102    grad(E)=0.900      E(BOND)=3.873      E(ANGL)=18.469     |
 | E(IMPR)=3.049      E(VDW )=15.726     E(CDIH)=10.089     E(NOE )=62.897     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.355    grad(E)=0.639      E(BOND)=4.027      E(ANGL)=18.652     |
 | E(IMPR)=3.132      E(VDW )=15.683     E(CDIH)=10.287     E(NOE )=61.575     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.681    grad(E)=0.901      E(BOND)=3.887      E(ANGL)=18.631     |
 | E(IMPR)=3.171      E(VDW )=15.538     E(CDIH)=10.359     E(NOE )=61.095     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.033    grad(E)=0.645      E(BOND)=3.893      E(ANGL)=18.802     |
 | E(IMPR)=3.189      E(VDW )=14.916     E(CDIH)=11.038     E(NOE )=60.196     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.511    grad(E)=0.701      E(BOND)=3.744      E(ANGL)=18.329     |
 | E(IMPR)=3.208      E(VDW )=14.989     E(CDIH)=11.487     E(NOE )=59.754     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.165    grad(E)=0.494      E(BOND)=3.669      E(ANGL)=18.168     |
 | E(IMPR)=3.209      E(VDW )=15.134     E(CDIH)=11.256     E(NOE )=59.729     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.905    grad(E)=0.542      E(BOND)=3.603      E(ANGL)=18.104     |
 | E(IMPR)=3.185      E(VDW )=15.218     E(CDIH)=11.090     E(NOE )=59.705     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.644    grad(E)=0.464      E(BOND)=3.534      E(ANGL)=18.223     |
 | E(IMPR)=3.132      E(VDW )=14.809     E(CDIH)=11.179     E(NOE )=59.767     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.421    grad(E)=0.570      E(BOND)=3.513      E(ANGL)=18.595     |
 | E(IMPR)=3.088      E(VDW )=14.665     E(CDIH)=10.997     E(NOE )=59.564     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.195    grad(E)=0.470      E(BOND)=3.681      E(ANGL)=18.466     |
 | E(IMPR)=3.043      E(VDW )=14.575     E(CDIH)=10.932     E(NOE )=59.498     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.008    grad(E)=0.443      E(BOND)=3.712      E(ANGL)=18.323     |
 | E(IMPR)=3.138      E(VDW )=14.539     E(CDIH)=11.091     E(NOE )=59.205     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.808    grad(E)=0.544      E(BOND)=3.780      E(ANGL)=18.030     |
 | E(IMPR)=3.162      E(VDW )=14.576     E(CDIH)=11.284     E(NOE )=58.976     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.679    grad(E)=0.346      E(BOND)=3.754      E(ANGL)=18.050     |
 | E(IMPR)=3.130      E(VDW )=14.447     E(CDIH)=11.317     E(NOE )=58.981     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.576    grad(E)=0.351      E(BOND)=3.676      E(ANGL)=18.113     |
 | E(IMPR)=3.080      E(VDW )=14.300     E(CDIH)=11.484     E(NOE )=58.923     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.467    grad(E)=0.345      E(BOND)=3.649      E(ANGL)=18.048     |
 | E(IMPR)=3.065      E(VDW )=14.315     E(CDIH)=11.338     E(NOE )=59.052     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.366    grad(E)=0.317      E(BOND)=3.597      E(ANGL)=17.900     |
 | E(IMPR)=3.061      E(VDW )=14.363     E(CDIH)=11.170     E(NOE )=59.275     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.301    grad(E)=0.253      E(BOND)=3.669      E(ANGL)=17.791     |
 | E(IMPR)=3.085      E(VDW )=14.376     E(CDIH)=11.422     E(NOE )=58.957     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.208    grad(E)=0.424      E(BOND)=3.660      E(ANGL)=17.744     |
 | E(IMPR)=3.096      E(VDW )=14.440     E(CDIH)=11.753     E(NOE )=58.515     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.132    grad(E)=0.297      E(BOND)=3.679      E(ANGL)=17.848     |
 | E(IMPR)=3.116      E(VDW )=14.503     E(CDIH)=11.623     E(NOE )=58.362     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.069    grad(E)=0.299      E(BOND)=3.720      E(ANGL)=17.899     |
 | E(IMPR)=3.164      E(VDW )=14.467     E(CDIH)=11.642     E(NOE )=58.178     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.981    grad(E)=0.332      E(BOND)=3.631      E(ANGL)=17.876     |
 | E(IMPR)=3.193      E(VDW )=14.624     E(CDIH)=11.947     E(NOE )=57.711     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.898    grad(E)=0.377      E(BOND)=3.612      E(ANGL)=17.906     |
 | E(IMPR)=3.229      E(VDW )=14.808     E(CDIH)=12.104     E(NOE )=57.239     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.850    grad(E)=0.207      E(BOND)=3.609      E(ANGL)=17.872     |
 | E(IMPR)=3.224      E(VDW )=14.841     E(CDIH)=12.079     E(NOE )=57.225     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.800    grad(E)=0.208      E(BOND)=3.599      E(ANGL)=17.839     |
 | E(IMPR)=3.263      E(VDW )=14.792     E(CDIH)=12.203     E(NOE )=57.104     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.730    grad(E)=0.250      E(BOND)=3.652      E(ANGL)=17.766     |
 | E(IMPR)=3.280      E(VDW )=14.904     E(CDIH)=12.299     E(NOE )=56.829     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.678    grad(E)=0.164      E(BOND)=3.632      E(ANGL)=17.742     |
 | E(IMPR)=3.233      E(VDW )=14.949     E(CDIH)=12.248     E(NOE )=56.874     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.636    grad(E)=0.262      E(BOND)=3.638      E(ANGL)=17.723     |
 | E(IMPR)=3.290      E(VDW )=14.986     E(CDIH)=12.205     E(NOE )=56.793     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.548    grad(E)=0.220      E(BOND)=3.565      E(ANGL)=17.783     |
 | E(IMPR)=3.245      E(VDW )=15.008     E(CDIH)=12.011     E(NOE )=56.936     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.484    grad(E)=0.258      E(BOND)=3.552      E(ANGL)=17.849     |
 | E(IMPR)=3.214      E(VDW )=15.093     E(CDIH)=11.765     E(NOE )=57.012     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.424    grad(E)=0.206      E(BOND)=3.572      E(ANGL)=17.788     |
 | E(IMPR)=3.199      E(VDW )=15.064     E(CDIH)=11.850     E(NOE )=56.950     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.376    grad(E)=0.251      E(BOND)=3.537      E(ANGL)=17.765     |
 | E(IMPR)=3.259      E(VDW )=14.983     E(CDIH)=11.950     E(NOE )=56.881     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.322    grad(E)=0.224      E(BOND)=3.572      E(ANGL)=17.856     |
 | E(IMPR)=3.245      E(VDW )=14.974     E(CDIH)=11.809     E(NOE )=56.867     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.263    grad(E)=0.270      E(BOND)=3.561      E(ANGL)=17.894     |
 | E(IMPR)=3.298      E(VDW )=15.094     E(CDIH)=11.715     E(NOE )=56.701     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.202    grad(E)=0.198      E(BOND)=3.557      E(ANGL)=18.121     |
 | E(IMPR)=3.354      E(VDW )=15.091     E(CDIH)=11.790     E(NOE )=56.289     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.056 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.056  E(NOE)=  40.285

 NOEPRI: RMS diff. =   0.082,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.082,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.822612E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.340  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.725
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.806  Energy=    0.037 C=    1.000 Equil=  -31.762 Delta=  -10.956
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.840
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.83964     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.361632E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.490
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.489763     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.392
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.392421     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_89.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_89.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    90.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  364198459.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.19746      0.10555      0.00444
         ang. mom. [amu A/ps]  :  15070.91289   9858.62794  10296.31483
         kin. ener. [Kcal/mol] :      1.61215
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1640.370        E(kin)=860.842       temperature=1073.594   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2051.599        E(kin)=855.260       temperature=1066.633   |
 | Etotal =1196.339   grad(E)=57.983     E(BOND)=238.022    E(ANGL)=364.955    |
 | E(IMPR)=102.232    E(VDW )=11.234     E(CDIH)=152.195    E(NOE )=327.701    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1996.757        E(kin)=826.951       temperature=1031.328   |
 | Etotal =1169.806   grad(E)=58.530     E(BOND)=200.098    E(ANGL)=424.395    |
 | E(IMPR)=98.056     E(VDW )=15.360     E(CDIH)=125.163    E(NOE )=306.734    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1827.706        E(kin)=779.218       temperature=971.798    |
 | Etotal =1048.488   grad(E)=58.918     E(BOND)=225.550    E(ANGL)=382.249    |
 | E(IMPR)=93.151     E(VDW )=15.214     E(CDIH)=86.174     E(NOE )=246.151    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1789.213        E(kin)=769.636       temperature=959.848    |
 | Etotal =1019.577   grad(E)=56.404     E(BOND)=204.204    E(ANGL)=399.249    |
 | E(IMPR)=84.588     E(VDW )=18.257     E(CDIH)=95.362     E(NOE )=217.916    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1797.398        E(kin)=756.408       temperature=943.350    |
 | Etotal =1040.991   grad(E)=60.861     E(BOND)=265.948    E(ANGL)=365.673    |
 | E(IMPR)=92.498     E(VDW )=17.803     E(CDIH)=100.605    E(NOE )=198.464    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1765.658        E(kin)=799.876       temperature=997.562    |
 | Etotal =965.781    grad(E)=55.786     E(BOND)=222.202    E(ANGL)=348.964    |
 | E(IMPR)=77.366     E(VDW )=19.477     E(CDIH)=94.002     E(NOE )=203.770    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1739.805        E(kin)=779.191       temperature=971.764    |
 | Etotal =960.615    grad(E)=57.344     E(BOND)=209.033    E(ANGL)=364.827    |
 | E(IMPR)=95.522     E(VDW )=20.849     E(CDIH)=82.315     E(NOE )=188.067    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1750.446        E(kin)=790.577       temperature=985.964    |
 | Etotal =959.868    grad(E)=58.888     E(BOND)=209.177    E(ANGL)=361.293    |
 | E(IMPR)=98.536     E(VDW )=23.479     E(CDIH)=89.223     E(NOE )=178.161    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1775.955        E(kin)=823.850       temperature=1027.461   |
 | Etotal =952.105    grad(E)=56.557     E(BOND)=196.279    E(ANGL)=376.699    |
 | E(IMPR)=105.120    E(VDW )=26.243     E(CDIH)=90.049     E(NOE )=157.715    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1746.503        E(kin)=804.539       temperature=1003.377   |
 | Etotal =941.963    grad(E)=55.392     E(BOND)=194.438    E(ANGL)=405.179    |
 | E(IMPR)=91.811     E(VDW )=25.491     E(CDIH)=85.373     E(NOE )=139.672    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1673.200        E(kin)=825.813       temperature=1029.908   |
 | Etotal =847.387    grad(E)=54.257     E(BOND)=183.616    E(ANGL)=345.948    |
 | E(IMPR)=54.499     E(VDW )=22.342     E(CDIH)=97.691     E(NOE )=143.292    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1645.172        E(kin)=841.470       temperature=1049.435   |
 | Etotal =803.702    grad(E)=52.760     E(BOND)=179.332    E(ANGL)=363.576    |
 | E(IMPR)=89.819     E(VDW )=21.405     E(CDIH)=96.018     E(NOE )=53.553     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1591.368        E(kin)=832.467       temperature=1038.207   |
 | Etotal =758.901    grad(E)=55.343     E(BOND)=206.892    E(ANGL)=337.289    |
 | E(IMPR)=112.615    E(VDW )=22.262     E(CDIH)=35.761     E(NOE )=44.082     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1537.505        E(kin)=815.318       temperature=1016.820   |
 | Etotal =722.187    grad(E)=52.958     E(BOND)=200.953    E(ANGL)=321.092    |
 | E(IMPR)=73.791     E(VDW )=21.957     E(CDIH)=60.632     E(NOE )=43.761     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1563.590        E(kin)=776.120       temperature=967.934    |
 | Etotal =787.469    grad(E)=56.113     E(BOND)=191.124    E(ANGL)=363.726    |
 | E(IMPR)=104.491    E(VDW )=25.763     E(CDIH)=84.743     E(NOE )=17.623     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1537.216        E(kin)=828.022       temperature=1032.664   |
 | Etotal =709.194    grad(E)=52.618     E(BOND)=184.055    E(ANGL)=344.665    |
 | E(IMPR)=74.580     E(VDW )=27.187     E(CDIH)=49.677     E(NOE )=29.029     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1552.379        E(kin)=810.414       temperature=1010.703   |
 | Etotal =741.966    grad(E)=54.324     E(BOND)=200.405    E(ANGL)=344.464    |
 | E(IMPR)=81.231     E(VDW )=26.165     E(CDIH)=44.898     E(NOE )=44.802     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1543.745        E(kin)=819.750       temperature=1022.347   |
 | Etotal =723.995    grad(E)=56.037     E(BOND)=213.062    E(ANGL)=341.300    |
 | E(IMPR)=69.962     E(VDW )=22.474     E(CDIH)=50.784     E(NOE )=26.411     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1537.919        E(kin)=787.328       temperature=981.912    |
 | Etotal =750.591    grad(E)=54.138     E(BOND)=173.725    E(ANGL)=409.216    |
 | E(IMPR)=76.872     E(VDW )=24.181     E(CDIH)=47.615     E(NOE )=18.981     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1570.759        E(kin)=830.572       temperature=1035.843   |
 | Etotal =740.187    grad(E)=54.541     E(BOND)=187.164    E(ANGL)=330.619    |
 | E(IMPR)=89.315     E(VDW )=27.341     E(CDIH)=81.305     E(NOE )=24.444     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1595.228        E(kin)=770.318       temperature=960.698    |
 | Etotal =824.910    grad(E)=57.434     E(BOND)=213.211    E(ANGL)=403.439    |
 | E(IMPR)=98.787     E(VDW )=25.966     E(CDIH)=66.815     E(NOE )=16.690     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1601.615        E(kin)=802.128       temperature=1000.369   |
 | Etotal =799.487    grad(E)=57.119     E(BOND)=218.412    E(ANGL)=397.163    |
 | E(IMPR)=87.690     E(VDW )=26.622     E(CDIH)=59.526     E(NOE )=10.073     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1576.189        E(kin)=822.037       temperature=1025.198   |
 | Etotal =754.152    grad(E)=55.280     E(BOND)=205.634    E(ANGL)=348.603    |
 | E(IMPR)=92.750     E(VDW )=30.816     E(CDIH)=60.958     E(NOE )=15.392     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1572.807        E(kin)=809.181       temperature=1009.166   |
 | Etotal =763.626    grad(E)=57.628     E(BOND)=210.668    E(ANGL)=354.179    |
 | E(IMPR)=93.877     E(VDW )=29.341     E(CDIH)=58.252     E(NOE )=17.309     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1527.838        E(kin)=805.614       temperature=1004.717   |
 | Etotal =722.224    grad(E)=57.446     E(BOND)=223.805    E(ANGL)=335.945    |
 | E(IMPR)=76.272     E(VDW )=26.865     E(CDIH)=51.889     E(NOE )=7.448      |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1526.721        E(kin)=821.125       temperature=1024.062   |
 | Etotal =705.595    grad(E)=54.487     E(BOND)=196.577    E(ANGL)=340.866    |
 | E(IMPR)=79.984     E(VDW )=24.097     E(CDIH)=51.828     E(NOE )=12.244     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1546.457        E(kin)=742.399       temperature=925.879    |
 | Etotal =804.059    grad(E)=58.698     E(BOND)=228.628    E(ANGL)=412.639    |
 | E(IMPR)=81.911     E(VDW )=20.489     E(CDIH)=44.172     E(NOE )=16.220     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1570.246        E(kin)=796.425       temperature=993.258    |
 | Etotal =773.821    grad(E)=57.453     E(BOND)=240.452    E(ANGL)=337.385    |
 | E(IMPR)=96.739     E(VDW )=24.364     E(CDIH)=44.289     E(NOE )=30.592     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1617.530        E(kin)=799.191       temperature=996.707    |
 | Etotal =818.339    grad(E)=58.103     E(BOND)=223.713    E(ANGL)=380.154    |
 | E(IMPR)=113.877    E(VDW )=30.100     E(CDIH)=50.418     E(NOE )=20.078     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1583.814        E(kin)=812.156       temperature=1012.876   |
 | Etotal =771.658    grad(E)=55.054     E(BOND)=175.405    E(ANGL)=380.962    |
 | E(IMPR)=121.335    E(VDW )=32.359     E(CDIH)=40.795     E(NOE )=20.802     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1577.460        E(kin)=814.304       temperature=1015.555   |
 | Etotal =763.155    grad(E)=55.654     E(BOND)=208.092    E(ANGL)=348.344    |
 | E(IMPR)=109.433    E(VDW )=32.619     E(CDIH)=36.110     E(NOE )=28.557     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1599.225        E(kin)=844.204       temperature=1052.845   |
 | Etotal =755.021    grad(E)=56.333     E(BOND)=197.977    E(ANGL)=366.545    |
 | E(IMPR)=93.777     E(VDW )=29.049     E(CDIH)=45.083     E(NOE )=22.590     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1613.125        E(kin)=783.120       temperature=976.663    |
 | Etotal =830.005    grad(E)=59.276     E(BOND)=209.842    E(ANGL)=395.213    |
 | E(IMPR)=104.040    E(VDW )=25.654     E(CDIH)=61.711     E(NOE )=33.546     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1603.451        E(kin)=766.078       temperature=955.410    |
 | Etotal =837.373    grad(E)=58.982     E(BOND)=245.993    E(ANGL)=388.722    |
 | E(IMPR)=101.473    E(VDW )=23.585     E(CDIH)=55.039     E(NOE )=22.561     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1592.191        E(kin)=816.729       temperature=1018.580   |
 | Etotal =775.462    grad(E)=56.475     E(BOND)=215.184    E(ANGL)=357.378    |
 | E(IMPR)=90.316     E(VDW )=22.863     E(CDIH)=47.271     E(NOE )=42.449     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1594.053        E(kin)=787.740       temperature=982.426    |
 | Etotal =806.312    grad(E)=57.841     E(BOND)=223.715    E(ANGL)=373.206    |
 | E(IMPR)=95.460     E(VDW )=22.663     E(CDIH)=62.483     E(NOE )=28.786     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1630.163        E(kin)=792.625       temperature=988.518    |
 | Etotal =837.538    grad(E)=60.356     E(BOND)=216.105    E(ANGL)=397.081    |
 | E(IMPR)=91.948     E(VDW )=24.745     E(CDIH)=57.974     E(NOE )=49.685     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1622.471        E(kin)=798.544       temperature=995.900    |
 | Etotal =823.927    grad(E)=61.228     E(BOND)=207.759    E(ANGL)=405.755    |
 | E(IMPR)=95.545     E(VDW )=27.246     E(CDIH)=36.502     E(NOE )=51.119     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1598.356        E(kin)=825.852       temperature=1029.956   |
 | Etotal =772.504    grad(E)=57.725     E(BOND)=225.132    E(ANGL)=342.149    |
 | E(IMPR)=80.877     E(VDW )=29.736     E(CDIH)=36.992     E(NOE )=57.617     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1648.943        E(kin)=842.135       temperature=1050.264   |
 | Etotal =806.808    grad(E)=61.227     E(BOND)=247.246    E(ANGL)=358.598    |
 | E(IMPR)=75.987     E(VDW )=31.989     E(CDIH)=29.433     E(NOE )=63.555     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1645.290        E(kin)=821.769       temperature=1024.865   |
 | Etotal =823.521    grad(E)=59.378     E(BOND)=221.716    E(ANGL)=362.160    |
 | E(IMPR)=105.042    E(VDW )=33.822     E(CDIH)=44.411     E(NOE )=56.369     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1647.381        E(kin)=853.112       temperature=1063.954   |
 | Etotal =794.269    grad(E)=57.288     E(BOND)=195.430    E(ANGL)=378.716    |
 | E(IMPR)=76.199     E(VDW )=36.349     E(CDIH)=56.293     E(NOE )=51.282     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1638.270        E(kin)=838.794       temperature=1046.098   |
 | Etotal =799.476    grad(E)=59.465     E(BOND)=247.446    E(ANGL)=324.454    |
 | E(IMPR)=72.110     E(VDW )=37.308     E(CDIH)=54.126     E(NOE )=64.031     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1676.117        E(kin)=799.949       temperature=997.652    |
 | Etotal =876.168    grad(E)=63.615     E(BOND)=273.753    E(ANGL)=364.824    |
 | E(IMPR)=96.160     E(VDW )=37.281     E(CDIH)=51.643     E(NOE )=52.508     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1607.110        E(kin)=783.020       temperature=976.539    |
 | Etotal =824.090    grad(E)=60.498     E(BOND)=217.267    E(ANGL)=402.070    |
 | E(IMPR)=83.619     E(VDW )=33.426     E(CDIH)=40.127     E(NOE )=47.579     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1628.124        E(kin)=750.622       temperature=936.135    |
 | Etotal =877.502    grad(E)=61.878     E(BOND)=227.759    E(ANGL)=416.816    |
 | E(IMPR)=123.591    E(VDW )=31.447     E(CDIH)=35.372     E(NOE )=42.517     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1638.826        E(kin)=786.291       temperature=980.619    |
 | Etotal =852.535    grad(E)=59.641     E(BOND)=224.176    E(ANGL)=385.362    |
 | E(IMPR)=112.978    E(VDW )=30.001     E(CDIH)=42.610     E(NOE )=57.409     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1635.555        E(kin)=786.969       temperature=981.464    |
 | Etotal =848.586    grad(E)=63.780     E(BOND)=284.074    E(ANGL)=349.173    |
 | E(IMPR)=92.510     E(VDW )=30.162     E(CDIH)=45.286     E(NOE )=47.382     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1631.450        E(kin)=792.509       temperature=988.374    |
 | Etotal =838.940    grad(E)=62.328     E(BOND)=242.644    E(ANGL)=386.553    |
 | E(IMPR)=84.186     E(VDW )=32.419     E(CDIH)=39.550     E(NOE )=53.588     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1639.209        E(kin)=796.041       temperature=992.778    |
 | Etotal =843.168    grad(E)=62.676     E(BOND)=226.765    E(ANGL)=397.714    |
 | E(IMPR)=94.474     E(VDW )=34.495     E(CDIH)=37.320     E(NOE )=52.399     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1599.440        E(kin)=812.183       temperature=1012.910   |
 | Etotal =787.257    grad(E)=63.373     E(BOND)=239.966    E(ANGL)=355.599    |
 | E(IMPR)=80.744     E(VDW )=33.793     E(CDIH)=30.026     E(NOE )=47.128     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1603.023        E(kin)=791.293       temperature=986.856    |
 | Etotal =811.730    grad(E)=61.088     E(BOND)=261.334    E(ANGL)=358.813    |
 | E(IMPR)=82.478     E(VDW )=30.233     E(CDIH)=33.676     E(NOE )=45.196     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1627.977        E(kin)=800.000       temperature=997.716    |
 | Etotal =827.977    grad(E)=60.827     E(BOND)=240.571    E(ANGL)=399.166    |
 | E(IMPR)=87.290     E(VDW )=27.697     E(CDIH)=31.372     E(NOE )=41.881     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1596.546        E(kin)=825.010       temperature=1028.907   |
 | Etotal =771.536    grad(E)=61.009     E(BOND)=240.075    E(ANGL)=350.851    |
 | E(IMPR)=74.779     E(VDW )=25.136     E(CDIH)=32.985     E(NOE )=47.711     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1604.980        E(kin)=818.050       temperature=1020.227   |
 | Etotal =786.930    grad(E)=58.770     E(BOND)=236.706    E(ANGL)=356.331    |
 | E(IMPR)=89.001     E(VDW )=23.559     E(CDIH)=24.043     E(NOE )=57.288     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1586.328        E(kin)=800.948       temperature=998.898    |
 | Etotal =785.380    grad(E)=60.561     E(BOND)=249.076    E(ANGL)=374.472    |
 | E(IMPR)=65.010     E(VDW )=20.841     E(CDIH)=25.069     E(NOE )=50.913     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1594.907        E(kin)=816.654       temperature=1018.485   |
 | Etotal =778.253    grad(E)=59.644     E(BOND)=231.966    E(ANGL)=373.954    |
 | E(IMPR)=73.215     E(VDW )=21.163     E(CDIH)=29.032     E(NOE )=48.923     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1513.376        E(kin)=780.536       temperature=973.441    |
 | Etotal =732.841    grad(E)=60.985     E(BOND)=240.856    E(ANGL)=357.264    |
 | E(IMPR)=69.991     E(VDW )=21.694     E(CDIH)=27.066     E(NOE )=15.970     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1523.100        E(kin)=767.660       temperature=957.384    |
 | Etotal =755.440    grad(E)=59.397     E(BOND)=231.304    E(ANGL)=365.363    |
 | E(IMPR)=75.682     E(VDW )=23.714     E(CDIH)=41.098     E(NOE )=18.279     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1547.019        E(kin)=770.918       temperature=961.446    |
 | Etotal =776.101    grad(E)=60.460     E(BOND)=221.815    E(ANGL)=400.443    |
 | E(IMPR)=72.234     E(VDW )=24.448     E(CDIH)=41.130     E(NOE )=16.031     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1545.883        E(kin)=779.929       temperature=972.685    |
 | Etotal =765.954    grad(E)=62.012     E(BOND)=242.556    E(ANGL)=363.301    |
 | E(IMPR)=94.397     E(VDW )=23.485     E(CDIH)=28.388     E(NOE )=13.827     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1553.881        E(kin)=805.942       temperature=1005.126   |
 | Etotal =747.939    grad(E)=61.579     E(BOND)=233.791    E(ANGL)=367.880    |
 | E(IMPR)=76.398     E(VDW )=21.419     E(CDIH)=35.930     E(NOE )=12.522     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1587.679        E(kin)=794.673       temperature=991.072    |
 | Etotal =793.007    grad(E)=61.358     E(BOND)=247.089    E(ANGL)=377.192    |
 | E(IMPR)=81.496     E(VDW )=21.972     E(CDIH)=42.139     E(NOE )=23.119     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1584.384        E(kin)=850.370       temperature=1060.535   |
 | Etotal =734.014    grad(E)=61.711     E(BOND)=217.448    E(ANGL)=361.446    |
 | E(IMPR)=70.874     E(VDW )=22.272     E(CDIH)=41.724     E(NOE )=20.250     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1565.265        E(kin)=782.679       temperature=976.114    |
 | Etotal =782.586    grad(E)=60.370     E(BOND)=247.410    E(ANGL)=369.254    |
 | E(IMPR)=79.746     E(VDW )=19.717     E(CDIH)=44.008     E(NOE )=22.451     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1586.273        E(kin)=833.773       temperature=1039.836   |
 | Etotal =752.500    grad(E)=58.788     E(BOND)=234.229    E(ANGL)=372.381    |
 | E(IMPR)=61.647     E(VDW )=17.198     E(CDIH)=42.136     E(NOE )=24.909     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1572.949        E(kin)=857.957       temperature=1069.997   |
 | Etotal =714.991    grad(E)=62.893     E(BOND)=243.783    E(ANGL)=313.747    |
 | E(IMPR)=72.324     E(VDW )=15.353     E(CDIH)=44.624     E(NOE )=25.161     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1589.219        E(kin)=822.088       temperature=1025.263   |
 | Etotal =767.131    grad(E)=61.842     E(BOND)=214.241    E(ANGL)=375.848    |
 | E(IMPR)=87.516     E(VDW )=15.377     E(CDIH)=53.882     E(NOE )=20.267     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1584.099        E(kin)=850.908       temperature=1061.206   |
 | Etotal =733.191    grad(E)=61.607     E(BOND)=216.345    E(ANGL)=365.125    |
 | E(IMPR)=60.137     E(VDW )=16.205     E(CDIH)=55.806     E(NOE )=19.573     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1605.008        E(kin)=816.253       temperature=1017.985   |
 | Etotal =788.755    grad(E)=60.044     E(BOND)=225.165    E(ANGL)=383.039    |
 | E(IMPR)=77.877     E(VDW )=15.394     E(CDIH)=52.359     E(NOE )=34.920     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1589.652        E(kin)=823.087       temperature=1026.509   |
 | Etotal =766.564    grad(E)=60.788     E(BOND)=223.589    E(ANGL)=355.230    |
 | E(IMPR)=95.260     E(VDW )=18.100     E(CDIH)=45.448     E(NOE )=28.937     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1595.559        E(kin)=797.309       temperature=994.360    |
 | Etotal =798.250    grad(E)=62.291     E(BOND)=245.789    E(ANGL)=366.991    |
 | E(IMPR)=101.210    E(VDW )=19.944     E(CDIH)=41.936     E(NOE )=22.381     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1630.247        E(kin)=800.666       temperature=998.546    |
 | Etotal =829.582    grad(E)=64.303     E(BOND)=277.211    E(ANGL)=368.193    |
 | E(IMPR)=99.430     E(VDW )=20.935     E(CDIH)=46.111     E(NOE )=17.702     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1601.116        E(kin)=825.971       temperature=1030.105   |
 | Etotal =775.145    grad(E)=61.617     E(BOND)=221.710    E(ANGL)=368.793    |
 | E(IMPR)=82.938     E(VDW )=22.422     E(CDIH)=48.910     E(NOE )=30.371     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1633.266        E(kin)=752.428       temperature=938.386    |
 | Etotal =880.838    grad(E)=63.611     E(BOND)=247.470    E(ANGL)=407.476    |
 | E(IMPR)=119.780    E(VDW )=21.385     E(CDIH)=57.904     E(NOE )=26.822     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1649.150        E(kin)=823.823       temperature=1027.426   |
 | Etotal =825.327    grad(E)=66.093     E(BOND)=248.398    E(ANGL)=372.098    |
 | E(IMPR)=98.060     E(VDW )=19.395     E(CDIH)=55.451     E(NOE )=31.924     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1619.076        E(kin)=776.554       temperature=968.476    |
 | Etotal =842.522    grad(E)=63.245     E(BOND)=258.368    E(ANGL)=403.968    |
 | E(IMPR)=91.100     E(VDW )=19.995     E(CDIH)=45.171     E(NOE )=23.921     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1576.670        E(kin)=818.712       temperature=1021.052   |
 | Etotal =757.959    grad(E)=61.803     E(BOND)=239.501    E(ANGL)=328.963    |
 | E(IMPR)=97.459     E(VDW )=22.267     E(CDIH)=47.522     E(NOE )=22.247     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1589.134        E(kin)=821.865       temperature=1024.985   |
 | Etotal =767.269    grad(E)=61.210     E(BOND)=227.303    E(ANGL)=365.103    |
 | E(IMPR)=75.807     E(VDW )=24.954     E(CDIH)=52.303     E(NOE )=21.798     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1607.369        E(kin)=816.325       temperature=1018.075   |
 | Etotal =791.044    grad(E)=63.190     E(BOND)=249.405    E(ANGL)=359.182    |
 | E(IMPR)=90.439     E(VDW )=27.728     E(CDIH)=50.773     E(NOE )=13.517     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1639.405        E(kin)=814.545       temperature=1015.855   |
 | Etotal =824.860    grad(E)=63.894     E(BOND)=261.287    E(ANGL)=401.418    |
 | E(IMPR)=70.464     E(VDW )=28.411     E(CDIH)=48.737     E(NOE )=14.544     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1636.847        E(kin)=792.098       temperature=987.861    |
 | Etotal =844.748    grad(E)=67.575     E(BOND)=268.952    E(ANGL)=386.230    |
 | E(IMPR)=98.278     E(VDW )=26.505     E(CDIH)=51.573     E(NOE )=13.210     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1637.354        E(kin)=786.122       temperature=980.408    |
 | Etotal =851.232    grad(E)=66.537     E(BOND)=256.460    E(ANGL)=370.772    |
 | E(IMPR)=109.680    E(VDW )=23.386     E(CDIH)=59.447     E(NOE )=31.487     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1584.371        E(kin)=775.620       temperature=967.310    |
 | Etotal =808.751    grad(E)=65.099     E(BOND)=243.071    E(ANGL)=383.495    |
 | E(IMPR)=91.119     E(VDW )=22.142     E(CDIH)=40.705     E(NOE )=28.218     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1588.149        E(kin)=807.958       temperature=1007.641   |
 | Etotal =780.191    grad(E)=63.757     E(BOND)=264.446    E(ANGL)=345.357    |
 | E(IMPR)=65.189     E(VDW )=20.838     E(CDIH)=47.735     E(NOE )=36.626     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1561.739        E(kin)=816.294       temperature=1018.037   |
 | Etotal =745.445    grad(E)=58.953     E(BOND)=228.206    E(ANGL)=338.205    |
 | E(IMPR)=81.376     E(VDW )=18.500     E(CDIH)=50.958     E(NOE )=28.201     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1597.416        E(kin)=784.756       temperature=978.704    |
 | Etotal =812.660    grad(E)=63.736     E(BOND)=256.141    E(ANGL)=379.088    |
 | E(IMPR)=81.236     E(VDW )=16.317     E(CDIH)=56.282     E(NOE )=23.596     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1619.341        E(kin)=813.283       temperature=1014.281   |
 | Etotal =806.058    grad(E)=63.376     E(BOND)=260.045    E(ANGL)=360.446    |
 | E(IMPR)=79.320     E(VDW )=14.714     E(CDIH)=60.003     E(NOE )=31.530     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1630.102        E(kin)=784.197       temperature=978.008    |
 | Etotal =845.905    grad(E)=62.502     E(BOND)=262.470    E(ANGL)=402.242    |
 | E(IMPR)=86.678     E(VDW )=14.999     E(CDIH)=57.404     E(NOE )=22.112     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1614.631        E(kin)=820.733       temperature=1023.573   |
 | Etotal =793.898    grad(E)=60.582     E(BOND)=244.527    E(ANGL)=339.409    |
 | E(IMPR)=113.122    E(VDW )=17.059     E(CDIH)=46.385     E(NOE )=33.396     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1626.968        E(kin)=793.518       temperature=989.631    |
 | Etotal =833.450    grad(E)=63.327     E(BOND)=237.240    E(ANGL)=405.862    |
 | E(IMPR)=91.313     E(VDW )=20.677     E(CDIH)=57.167     E(NOE )=21.191     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1638.757        E(kin)=816.361       temperature=1018.120   |
 | Etotal =822.396    grad(E)=60.883     E(BOND)=245.309    E(ANGL)=375.730    |
 | E(IMPR)=88.505     E(VDW )=21.246     E(CDIH)=58.369     E(NOE )=33.238     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1605.920        E(kin)=820.148       temperature=1022.843   |
 | Etotal =785.773    grad(E)=61.687     E(BOND)=222.734    E(ANGL)=408.963    |
 | E(IMPR)=67.066     E(VDW )=20.898     E(CDIH)=49.867     E(NOE )=16.245     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1615.099        E(kin)=805.095       temperature=1004.069   |
 | Etotal =810.005    grad(E)=60.524     E(BOND)=220.490    E(ANGL)=403.778    |
 | E(IMPR)=90.775     E(VDW )=19.849     E(CDIH)=44.696     E(NOE )=30.418     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1620.593        E(kin)=788.324       temperature=983.155    |
 | Etotal =832.269    grad(E)=62.279     E(BOND)=235.702    E(ANGL)=435.668    |
 | E(IMPR)=72.618     E(VDW )=17.855     E(CDIH)=54.449     E(NOE )=15.978     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1646.110        E(kin)=847.917       temperature=1057.475   |
 | Etotal =798.193    grad(E)=61.301     E(BOND)=246.168    E(ANGL)=373.584    |
 | E(IMPR)=81.285     E(VDW )=20.298     E(CDIH)=64.694     E(NOE )=12.165     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1632.640        E(kin)=854.866       temperature=1066.142   |
 | Etotal =777.774    grad(E)=60.665     E(BOND)=232.886    E(ANGL)=360.010    |
 | E(IMPR)=64.523     E(VDW )=22.799     E(CDIH)=73.628     E(NOE )=23.928     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1660.308        E(kin)=768.208       temperature=958.067    |
 | Etotal =892.100    grad(E)=64.334     E(BOND)=264.669    E(ANGL)=407.314    |
 | E(IMPR)=95.155     E(VDW )=24.185     E(CDIH)=73.773     E(NOE )=27.005     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1631.508        E(kin)=806.174       temperature=1005.416   |
 | Etotal =825.334    grad(E)=63.480     E(BOND)=268.883    E(ANGL)=379.170    |
 | E(IMPR)=74.081     E(VDW )=24.704     E(CDIH)=59.517     E(NOE )=18.978     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1656.309        E(kin)=785.462       temperature=979.584    |
 | Etotal =870.847    grad(E)=65.890     E(BOND)=253.517    E(ANGL)=420.725    |
 | E(IMPR)=79.628     E(VDW )=22.266     E(CDIH)=64.640     E(NOE )=30.072     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1637.007        E(kin)=825.839       temperature=1029.941   |
 | Etotal =811.168    grad(E)=62.824     E(BOND)=257.881    E(ANGL)=369.083    |
 | E(IMPR)=76.727     E(VDW )=19.852     E(CDIH)=70.113     E(NOE )=17.512     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1626.501        E(kin)=800.118       temperature=997.863    |
 | Etotal =826.383    grad(E)=61.798     E(BOND)=252.851    E(ANGL)=384.455    |
 | E(IMPR)=90.504     E(VDW )=17.745     E(CDIH)=60.902     E(NOE )=19.926     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1651.162        E(kin)=823.367       temperature=1026.858   |
 | Etotal =827.795    grad(E)=64.009     E(BOND)=217.146    E(ANGL)=407.864    |
 | E(IMPR)=102.862    E(VDW )=15.998     E(CDIH)=67.802     E(NOE )=16.124     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1593.743        E(kin)=775.331       temperature=966.950    |
 | Etotal =818.411    grad(E)=65.518     E(BOND)=277.157    E(ANGL)=368.717    |
 | E(IMPR)=85.078     E(VDW )=15.864     E(CDIH)=56.237     E(NOE )=15.359     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1628.923        E(kin)=806.399       temperature=1005.697   |
 | Etotal =822.524    grad(E)=63.020     E(BOND)=262.765    E(ANGL)=377.736    |
 | E(IMPR)=91.316     E(VDW )=16.677     E(CDIH)=54.747     E(NOE )=19.283     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1654.880        E(kin)=789.618       temperature=984.768    |
 | Etotal =865.261    grad(E)=61.757     E(BOND)=264.294    E(ANGL)=409.682    |
 | E(IMPR)=91.238     E(VDW )=18.347     E(CDIH)=51.796     E(NOE )=29.904     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1671.717        E(kin)=772.371       temperature=963.259    |
 | Etotal =899.345    grad(E)=68.301     E(BOND)=280.710    E(ANGL)=416.391    |
 | E(IMPR)=96.433     E(VDW )=18.026     E(CDIH)=62.919     E(NOE )=24.866     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1675.062        E(kin)=796.408       temperature=993.236    |
 | Etotal =878.654    grad(E)=66.094     E(BOND)=270.079    E(ANGL)=409.350    |
 | E(IMPR)=99.820     E(VDW )=16.925     E(CDIH)=59.253     E(NOE )=23.226     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1645.074        E(kin)=840.822       temperature=1048.627   |
 | Etotal =804.252    grad(E)=64.299     E(BOND)=254.851    E(ANGL)=340.858    |
 | E(IMPR)=98.022     E(VDW )=16.623     E(CDIH)=61.938     E(NOE )=31.960     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1630.853        E(kin)=810.834       temperature=1011.227   |
 | Etotal =820.019    grad(E)=62.207     E(BOND)=237.963    E(ANGL)=390.312    |
 | E(IMPR)=84.165     E(VDW )=16.606     E(CDIH)=69.191     E(NOE )=21.782     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1669.964        E(kin)=805.251       temperature=1004.264   |
 | Etotal =864.713    grad(E)=67.008     E(BOND)=269.830    E(ANGL)=432.220    |
 | E(IMPR)=76.197     E(VDW )=16.177     E(CDIH)=46.537     E(NOE )=23.751     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1635.999        E(kin)=783.354       temperature=976.956    |
 | Etotal =852.644    grad(E)=64.947     E(BOND)=244.614    E(ANGL)=419.940    |
 | E(IMPR)=94.926     E(VDW )=15.806     E(CDIH)=51.455     E(NOE )=25.903     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1635.950        E(kin)=787.152       temperature=981.693    |
 | Etotal =848.798    grad(E)=65.860     E(BOND)=273.025    E(ANGL)=405.972    |
 | E(IMPR)=80.381     E(VDW )=17.251     E(CDIH)=52.218     E(NOE )=19.951     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1613.879        E(kin)=765.038       temperature=954.113    |
 | Etotal =848.841    grad(E)=63.759     E(BOND)=254.832    E(ANGL)=413.217    |
 | E(IMPR)=88.090     E(VDW )=17.462     E(CDIH)=59.783     E(NOE )=15.457     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1605.920        E(kin)=796.156       temperature=992.922    |
 | Etotal =809.764    grad(E)=65.309     E(BOND)=245.613    E(ANGL)=385.354    |
 | E(IMPR)=88.039     E(VDW )=18.163     E(CDIH)=53.396     E(NOE )=19.199     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1638.382        E(kin)=800.101       temperature=997.841    |
 | Etotal =838.281    grad(E)=64.835     E(BOND)=228.996    E(ANGL)=428.856    |
 | E(IMPR)=77.973     E(VDW )=16.951     E(CDIH)=65.058     E(NOE )=20.447     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1652.527        E(kin)=760.287       temperature=948.187    |
 | Etotal =892.241    grad(E)=66.479     E(BOND)=265.439    E(ANGL)=437.710    |
 | E(IMPR)=112.040    E(VDW )=15.915     E(CDIH)=44.394     E(NOE )=16.743     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1650.430        E(kin)=763.911       temperature=952.707    |
 | Etotal =886.520    grad(E)=67.911     E(BOND)=312.164    E(ANGL)=386.607    |
 | E(IMPR)=84.143     E(VDW )=15.767     E(CDIH)=59.476     E(NOE )=28.363     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1654.526        E(kin)=784.790       temperature=978.746    |
 | Etotal =869.736    grad(E)=63.338     E(BOND)=241.251    E(ANGL)=441.251    |
 | E(IMPR)=91.783     E(VDW )=15.481     E(CDIH)=63.650     E(NOE )=16.320     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1629.096        E(kin)=788.799       temperature=983.746    |
 | Etotal =840.297    grad(E)=65.641     E(BOND)=260.621    E(ANGL)=375.197    |
 | E(IMPR)=102.624    E(VDW )=15.808     E(CDIH)=57.207     E(NOE )=28.840     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1636.774        E(kin)=802.107       temperature=1000.344   |
 | Etotal =834.666    grad(E)=64.019     E(BOND)=261.887    E(ANGL)=372.403    |
 | E(IMPR)=99.052     E(VDW )=15.176     E(CDIH)=57.552     E(NOE )=28.598     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1663.211        E(kin)=813.210       temperature=1014.190   |
 | Etotal =850.001    grad(E)=67.107     E(BOND)=256.928    E(ANGL)=373.763    |
 | E(IMPR)=100.694    E(VDW )=18.243     E(CDIH)=59.984     E(NOE )=40.387     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1634.112        E(kin)=788.985       temperature=983.978    |
 | Etotal =845.128    grad(E)=65.905     E(BOND)=271.611    E(ANGL)=387.660    |
 | E(IMPR)=97.152     E(VDW )=22.094     E(CDIH)=50.776     E(NOE )=15.835     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1627.692        E(kin)=824.784       temperature=1028.624   |
 | Etotal =802.908    grad(E)=65.491     E(BOND)=257.363    E(ANGL)=373.312    |
 | E(IMPR)=89.243     E(VDW )=24.109     E(CDIH)=41.662     E(NOE )=17.221     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1609.551        E(kin)=859.523       temperature=1071.949   |
 | Etotal =750.028    grad(E)=61.814     E(BOND)=239.021    E(ANGL)=335.008    |
 | E(IMPR)=75.560     E(VDW )=23.342     E(CDIH)=44.943     E(NOE )=32.154     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1605.667        E(kin)=745.230       temperature=929.409    |
 | Etotal =860.437    grad(E)=67.984     E(BOND)=279.655    E(ANGL)=401.924    |
 | E(IMPR)=83.442     E(VDW )=21.996     E(CDIH)=48.381     E(NOE )=25.040     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1601.600        E(kin)=782.921       temperature=976.416    |
 | Etotal =818.678    grad(E)=64.899     E(BOND)=270.550    E(ANGL)=347.077    |
 | E(IMPR)=107.319    E(VDW )=22.661     E(CDIH)=49.684     E(NOE )=21.386     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1596.998        E(kin)=761.451       temperature=949.639    |
 | Etotal =835.547    grad(E)=64.347     E(BOND)=271.124    E(ANGL)=402.560    |
 | E(IMPR)=70.883     E(VDW )=22.386     E(CDIH)=51.934     E(NOE )=16.660     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1641.344        E(kin)=749.136       temperature=934.281    |
 | Etotal =892.207    grad(E)=65.861     E(BOND)=276.474    E(ANGL)=400.589    |
 | E(IMPR)=100.496    E(VDW )=21.357     E(CDIH)=57.158     E(NOE )=36.134     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1627.773        E(kin)=839.050       temperature=1046.417   |
 | Etotal =788.723    grad(E)=62.333     E(BOND)=233.695    E(ANGL)=384.717    |
 | E(IMPR)=76.157     E(VDW )=21.247     E(CDIH)=47.726     E(NOE )=25.181     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1657.072        E(kin)=824.807       temperature=1028.653   |
 | Etotal =832.265    grad(E)=60.328     E(BOND)=235.289    E(ANGL)=421.013    |
 | E(IMPR)=87.735     E(VDW )=22.690     E(CDIH)=39.521     E(NOE )=26.017     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1633.839        E(kin)=812.668       temperature=1013.514   |
 | Etotal =821.171    grad(E)=61.451     E(BOND)=277.313    E(ANGL)=361.216    |
 | E(IMPR)=81.959     E(VDW )=22.918     E(CDIH)=45.042     E(NOE )=32.723     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1635.724        E(kin)=766.163       temperature=955.516    |
 | Etotal =869.562    grad(E)=64.291     E(BOND)=242.536    E(ANGL)=434.036    |
 | E(IMPR)=95.729     E(VDW )=25.276     E(CDIH)=45.272     E(NOE )=26.712     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1635.687        E(kin)=814.075       temperature=1015.269   |
 | Etotal =821.612    grad(E)=63.043     E(BOND)=270.018    E(ANGL)=370.092    |
 | E(IMPR)=94.234     E(VDW )=25.327     E(CDIH)=47.628     E(NOE )=14.314     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1637.161        E(kin)=808.260       temperature=1008.017   |
 | Etotal =828.901    grad(E)=66.050     E(BOND)=262.826    E(ANGL)=376.470    |
 | E(IMPR)=80.211     E(VDW )=26.529     E(CDIH)=42.364     E(NOE )=40.503     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1637.719        E(kin)=777.135       temperature=969.200    |
 | Etotal =860.584    grad(E)=65.225     E(BOND)=249.593    E(ANGL)=399.328    |
 | E(IMPR)=115.294    E(VDW )=27.084     E(CDIH)=43.494     E(NOE )=25.792     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1636.054        E(kin)=808.912       temperature=1008.830   |
 | Etotal =827.142    grad(E)=64.562     E(BOND)=263.382    E(ANGL)=372.229    |
 | E(IMPR)=99.013     E(VDW )=29.358     E(CDIH)=40.106     E(NOE )=23.056     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1630.916        E(kin)=784.788       temperature=978.744    |
 | Etotal =846.128    grad(E)=62.560     E(BOND)=245.337    E(ANGL)=403.941    |
 | E(IMPR)=93.168     E(VDW )=29.998     E(CDIH)=48.447     E(NOE )=25.236     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1616.033        E(kin)=866.877       temperature=1081.121   |
 | Etotal =749.157    grad(E)=61.036     E(BOND)=256.356    E(ANGL)=325.359    |
 | E(IMPR)=66.626     E(VDW )=32.331     E(CDIH)=52.637     E(NOE )=15.848     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1652.602        E(kin)=753.322       temperature=939.501    |
 | Etotal =899.281    grad(E)=62.155     E(BOND)=237.906    E(ANGL)=425.901    |
 | E(IMPR)=113.943    E(VDW )=33.394     E(CDIH)=55.012     E(NOE )=33.125     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1670.352        E(kin)=828.660       temperature=1033.459   |
 | Etotal =841.692    grad(E)=65.413     E(BOND)=242.282    E(ANGL)=424.146    |
 | E(IMPR)=78.537     E(VDW )=34.046     E(CDIH)=47.211     E(NOE )=15.470     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1637.634        E(kin)=817.755       temperature=1019.859   |
 | Etotal =819.878    grad(E)=58.997     E(BOND)=244.718    E(ANGL)=361.165    |
 | E(IMPR)=87.580     E(VDW )=35.986     E(CDIH)=50.737     E(NOE )=39.693     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1655.615        E(kin)=793.034       temperature=989.028    |
 | Etotal =862.581    grad(E)=59.944     E(BOND)=265.353    E(ANGL)=395.958    |
 | E(IMPR)=82.765     E(VDW )=36.330     E(CDIH)=50.865     E(NOE )=31.310     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1665.303        E(kin)=790.580       temperature=985.968    |
 | Etotal =874.723    grad(E)=64.110     E(BOND)=271.176    E(ANGL)=405.311    |
 | E(IMPR)=76.254     E(VDW )=38.157     E(CDIH)=61.471     E(NOE )=22.354     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1665.218        E(kin)=757.619       temperature=944.860    |
 | Etotal =907.599    grad(E)=66.257     E(BOND)=292.923    E(ANGL)=420.758    |
 | E(IMPR)=85.272     E(VDW )=38.530     E(CDIH)=57.170     E(NOE )=12.946     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1661.695        E(kin)=802.894       temperature=1001.325   |
 | Etotal =858.802    grad(E)=66.240     E(BOND)=313.871    E(ANGL)=361.903    |
 | E(IMPR)=69.172     E(VDW )=37.364     E(CDIH)=60.112     E(NOE )=16.379     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1662.777        E(kin)=805.489       temperature=1004.562   |
 | Etotal =857.288    grad(E)=64.796     E(BOND)=255.397    E(ANGL)=403.306    |
 | E(IMPR)=81.836     E(VDW )=38.333     E(CDIH)=63.682     E(NOE )=14.734     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1667.137        E(kin)=798.723       temperature=996.123    |
 | Etotal =868.414    grad(E)=67.890     E(BOND)=279.031    E(ANGL)=383.320    |
 | E(IMPR)=79.437     E(VDW )=38.537     E(CDIH)=66.655     E(NOE )=21.435     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1652.231        E(kin)=795.513       temperature=992.119    |
 | Etotal =856.719    grad(E)=67.172     E(BOND)=276.650    E(ANGL)=366.772    |
 | E(IMPR)=88.391     E(VDW )=38.336     E(CDIH)=55.913     E(NOE )=30.657     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1665.958        E(kin)=790.717       temperature=986.139    |
 | Etotal =875.241    grad(E)=68.152     E(BOND)=253.075    E(ANGL)=429.630    |
 | E(IMPR)=79.824     E(VDW )=39.786     E(CDIH)=52.676     E(NOE )=20.249     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1646.746        E(kin)=823.471       temperature=1026.988   |
 | Etotal =823.275    grad(E)=65.151     E(BOND)=248.824    E(ANGL)=383.621    |
 | E(IMPR)=82.460     E(VDW )=39.454     E(CDIH)=54.042     E(NOE )=14.875     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1635.692        E(kin)=800.343       temperature=998.144    |
 | Etotal =835.348    grad(E)=66.188     E(BOND)=284.778    E(ANGL)=370.789    |
 | E(IMPR)=81.945     E(VDW )=36.633     E(CDIH)=42.874     E(NOE )=18.330     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1622.443        E(kin)=831.428       temperature=1036.911   |
 | Etotal =791.015    grad(E)=61.860     E(BOND)=240.568    E(ANGL)=353.194    |
 | E(IMPR)=99.941     E(VDW )=36.413     E(CDIH)=47.169     E(NOE )=13.731     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1665.165        E(kin)=830.683       temperature=1035.982   |
 | Etotal =834.482    grad(E)=65.282     E(BOND)=278.101    E(ANGL)=364.667    |
 | E(IMPR)=95.083     E(VDW )=35.902     E(CDIH)=41.572     E(NOE )=19.158     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1625.982        E(kin)=823.998       temperature=1027.644   |
 | Etotal =801.984    grad(E)=65.746     E(BOND)=235.305    E(ANGL)=383.421    |
 | E(IMPR)=83.963     E(VDW )=34.054     E(CDIH)=39.867     E(NOE )=25.374     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1656.583        E(kin)=773.504       temperature=964.671    |
 | Etotal =883.079    grad(E)=67.438     E(BOND)=290.174    E(ANGL)=398.865    |
 | E(IMPR)=100.059    E(VDW )=35.795     E(CDIH)=37.777     E(NOE )=20.409     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1646.095        E(kin)=783.475       temperature=977.106    |
 | Etotal =862.620    grad(E)=68.136     E(BOND)=293.297    E(ANGL)=406.881    |
 | E(IMPR)=76.086     E(VDW )=33.457     E(CDIH)=36.457     E(NOE )=16.442     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1612.808        E(kin)=822.214       temperature=1025.420   |
 | Etotal =790.594    grad(E)=63.093     E(BOND)=243.588    E(ANGL)=378.535    |
 | E(IMPR)=76.681     E(VDW )=33.402     E(CDIH)=41.594     E(NOE )=16.794     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1626.562        E(kin)=794.872       temperature=991.320    |
 | Etotal =831.690    grad(E)=66.502     E(BOND)=294.923    E(ANGL)=330.064    |
 | E(IMPR)=94.099     E(VDW )=33.289     E(CDIH)=50.936     E(NOE )=28.378     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1668.966        E(kin)=784.335       temperature=978.179    |
 | Etotal =884.632    grad(E)=66.197     E(BOND)=256.149    E(ANGL)=406.494    |
 | E(IMPR)=108.202    E(VDW )=31.918     E(CDIH)=57.912     E(NOE )=23.957     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1632.593        E(kin)=787.223       temperature=981.781    |
 | Etotal =845.370    grad(E)=65.954     E(BOND)=280.460    E(ANGL)=394.963    |
 | E(IMPR)=67.652     E(VDW )=29.508     E(CDIH)=57.858     E(NOE )=14.929     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1621.782        E(kin)=818.224       temperature=1020.443   |
 | Etotal =803.559    grad(E)=62.726     E(BOND)=256.985    E(ANGL)=387.713    |
 | E(IMPR)=66.676     E(VDW )=28.470     E(CDIH)=42.226     E(NOE )=21.489     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1641.110        E(kin)=802.334       temperature=1000.627   |
 | Etotal =838.776    grad(E)=67.408     E(BOND)=285.550    E(ANGL)=373.730    |
 | E(IMPR)=80.322     E(VDW )=25.956     E(CDIH)=43.213     E(NOE )=30.006     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1610.715        E(kin)=808.419       temperature=1008.215   |
 | Etotal =802.297    grad(E)=62.470     E(BOND)=228.182    E(ANGL)=389.965    |
 | E(IMPR)=87.214     E(VDW )=22.927     E(CDIH)=38.676     E(NOE )=35.332     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1601.116        E(kin)=842.026       temperature=1050.129   |
 | Etotal =759.090    grad(E)=65.147     E(BOND)=247.437    E(ANGL)=333.564    |
 | E(IMPR)=83.230     E(VDW )=24.338     E(CDIH)=39.875     E(NOE )=30.647     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1604.560        E(kin)=815.151       temperature=1016.611   |
 | Etotal =789.408    grad(E)=63.317     E(BOND)=250.615    E(ANGL)=366.704    |
 | E(IMPR)=73.819     E(VDW )=26.523     E(CDIH)=43.786     E(NOE )=27.961     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1607.990        E(kin)=808.870       temperature=1008.778   |
 | Etotal =799.120    grad(E)=66.030     E(BOND)=249.213    E(ANGL)=367.797    |
 | E(IMPR)=90.793     E(VDW )=26.194     E(CDIH)=47.634     E(NOE )=17.489     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1619.254        E(kin)=786.458       temperature=980.826    |
 | Etotal =832.797    grad(E)=66.353     E(BOND)=308.132    E(ANGL)=362.505    |
 | E(IMPR)=61.140     E(VDW )=26.335     E(CDIH)=48.662     E(NOE )=26.023     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1609.552        E(kin)=788.901       temperature=983.873    |
 | Etotal =820.651    grad(E)=64.493     E(BOND)=260.698    E(ANGL)=366.116    |
 | E(IMPR)=107.974    E(VDW )=25.941     E(CDIH)=46.875     E(NOE )=13.048     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1617.001        E(kin)=808.273       temperature=1008.033   |
 | Etotal =808.728    grad(E)=66.306     E(BOND)=247.163    E(ANGL)=374.918    |
 | E(IMPR)=84.908     E(VDW )=23.660     E(CDIH)=50.431     E(NOE )=27.648     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1619.002        E(kin)=806.568       temperature=1005.907   |
 | Etotal =812.434    grad(E)=63.641     E(BOND)=253.912    E(ANGL)=380.396    |
 | E(IMPR)=76.470     E(VDW )=22.016     E(CDIH)=52.866     E(NOE )=26.774     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1634.841        E(kin)=787.506       temperature=982.134    |
 | Etotal =847.335    grad(E)=65.169     E(BOND)=283.373    E(ANGL)=371.824    |
 | E(IMPR)=99.188     E(VDW )=22.531     E(CDIH)=48.907     E(NOE )=21.513     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1642.569        E(kin)=787.086       temperature=981.610    |
 | Etotal =855.483    grad(E)=68.086     E(BOND)=282.790    E(ANGL)=388.080    |
 | E(IMPR)=87.205     E(VDW )=21.087     E(CDIH)=61.006     E(NOE )=15.315     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1633.106        E(kin)=802.324       temperature=1000.614   |
 | Etotal =830.782    grad(E)=66.994     E(BOND)=261.933    E(ANGL)=399.373    |
 | E(IMPR)=85.924     E(VDW )=19.998     E(CDIH)=51.578     E(NOE )=11.976     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1617.120        E(kin)=817.341       temperature=1019.343   |
 | Etotal =799.779    grad(E)=65.422     E(BOND)=282.299    E(ANGL)=347.969    |
 | E(IMPR)=92.825     E(VDW )=19.065     E(CDIH)=46.770     E(NOE )=10.850     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1636.732        E(kin)=802.874       temperature=1001.301   |
 | Etotal =833.857    grad(E)=68.115     E(BOND)=290.011    E(ANGL)=380.327    |
 | E(IMPR)=78.011     E(VDW )=20.632     E(CDIH)=51.807     E(NOE )=13.070     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1644.378        E(kin)=817.688       temperature=1019.775   |
 | Etotal =826.690    grad(E)=66.995     E(BOND)=268.051    E(ANGL)=397.366    |
 | E(IMPR)=70.719     E(VDW )=19.003     E(CDIH)=56.295     E(NOE )=15.255     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1640.175        E(kin)=822.574       temperature=1025.869   |
 | Etotal =817.601    grad(E)=62.139     E(BOND)=255.139    E(ANGL)=376.553    |
 | E(IMPR)=90.894     E(VDW )=20.066     E(CDIH)=53.804     E(NOE )=21.145     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1677.035        E(kin)=796.020       temperature=992.752    |
 | Etotal =881.015    grad(E)=68.480     E(BOND)=297.748    E(ANGL)=406.003    |
 | E(IMPR)=74.538     E(VDW )=21.921     E(CDIH)=60.362     E(NOE )=20.443     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1644.357        E(kin)=826.236       temperature=1030.435   |
 | Etotal =818.121    grad(E)=63.531     E(BOND)=237.359    E(ANGL)=402.817    |
 | E(IMPR)=74.506     E(VDW )=23.118     E(CDIH)=64.485     E(NOE )=15.835     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1626.125        E(kin)=827.683       temperature=1032.241   |
 | Etotal =798.442    grad(E)=62.372     E(BOND)=265.531    E(ANGL)=357.941    |
 | E(IMPR)=79.639     E(VDW )=22.695     E(CDIH)=56.535     E(NOE )=16.101     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1639.256        E(kin)=826.898       temperature=1031.262   |
 | Etotal =812.357    grad(E)=63.043     E(BOND)=237.940    E(ANGL)=387.213    |
 | E(IMPR)=100.172    E(VDW )=21.449     E(CDIH)=54.290     E(NOE )=11.295     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1637.789        E(kin)=803.291       temperature=1001.820   |
 | Etotal =834.498    grad(E)=65.092     E(BOND)=281.213    E(ANGL)=393.655    |
 | E(IMPR)=72.970     E(VDW )=19.537     E(CDIH)=57.839     E(NOE )=9.286      |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1642.085        E(kin)=787.169       temperature=981.713    |
 | Etotal =854.916    grad(E)=66.699     E(BOND)=295.148    E(ANGL)=381.884    |
 | E(IMPR)=72.871     E(VDW )=19.577     E(CDIH)=67.405     E(NOE )=18.030     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1642.990        E(kin)=798.426       temperature=995.752    |
 | Etotal =844.564    grad(E)=65.508     E(BOND)=296.018    E(ANGL)=349.706    |
 | E(IMPR)=86.690     E(VDW )=21.135     E(CDIH)=71.681     E(NOE )=19.335     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1657.568        E(kin)=785.512       temperature=979.647    |
 | Etotal =872.056    grad(E)=69.196     E(BOND)=303.298    E(ANGL)=388.253    |
 | E(IMPR)=88.736     E(VDW )=20.309     E(CDIH)=60.622     E(NOE )=10.837     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1636.754        E(kin)=816.396       temperature=1018.163   |
 | Etotal =820.359    grad(E)=65.548     E(BOND)=286.119    E(ANGL)=346.989    |
 | E(IMPR)=86.774     E(VDW )=20.359     E(CDIH)=56.018     E(NOE )=24.100     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1632.143        E(kin)=779.333       temperature=971.941    |
 | Etotal =852.810    grad(E)=64.713     E(BOND)=246.689    E(ANGL)=416.524    |
 | E(IMPR)=90.174     E(VDW )=21.031     E(CDIH)=55.666     E(NOE )=22.726     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1652.186        E(kin)=781.467       temperature=974.602    |
 | Etotal =870.719    grad(E)=70.671     E(BOND)=309.213    E(ANGL)=391.178    |
 | E(IMPR)=81.875     E(VDW )=20.182     E(CDIH)=49.497     E(NOE )=18.775     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1620.333        E(kin)=781.075       temperature=974.113    |
 | Etotal =839.259    grad(E)=67.885     E(BOND)=286.659    E(ANGL)=386.410    |
 | E(IMPR)=80.283     E(VDW )=19.784     E(CDIH)=50.478     E(NOE )=15.644     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1625.354        E(kin)=831.411       temperature=1036.890   |
 | Etotal =793.942    grad(E)=64.025     E(BOND)=257.394    E(ANGL)=375.995    |
 | E(IMPR)=71.262     E(VDW )=18.931     E(CDIH)=52.607     E(NOE )=17.754     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1628.952        E(kin)=831.903       temperature=1037.503   |
 | Etotal =797.049    grad(E)=66.271     E(BOND)=264.137    E(ANGL)=343.386    |
 | E(IMPR)=91.342     E(VDW )=20.378     E(CDIH)=61.885     E(NOE )=15.921     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1649.518        E(kin)=791.499       temperature=987.113    |
 | Etotal =858.020    grad(E)=67.225     E(BOND)=297.925    E(ANGL)=367.621    |
 | E(IMPR)=79.485     E(VDW )=21.198     E(CDIH)=71.239     E(NOE )=20.551     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1631.879        E(kin)=763.908       temperature=952.703    |
 | Etotal =867.972    grad(E)=67.266     E(BOND)=284.228    E(ANGL)=389.270    |
 | E(IMPR)=71.968     E(VDW )=20.446     E(CDIH)=73.188     E(NOE )=28.872     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1646.369        E(kin)=801.126       temperature=999.120    |
 | Etotal =845.243    grad(E)=67.890     E(BOND)=266.155    E(ANGL)=412.897    |
 | E(IMPR)=68.730     E(VDW )=21.995     E(CDIH)=54.939     E(NOE )=20.526     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1624.492        E(kin)=816.701       temperature=1018.544   |
 | Etotal =807.791    grad(E)=67.967     E(BOND)=272.291    E(ANGL)=367.289    |
 | E(IMPR)=78.978     E(VDW )=21.594     E(CDIH)=47.782     E(NOE )=19.856     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1639.117        E(kin)=785.439       temperature=979.556    |
 | Etotal =853.678    grad(E)=67.687     E(BOND)=267.996    E(ANGL)=408.949    |
 | E(IMPR)=90.254     E(VDW )=22.169     E(CDIH)=47.812     E(NOE )=16.497     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1662.805        E(kin)=787.168       temperature=981.712    |
 | Etotal =875.637    grad(E)=68.569     E(BOND)=294.003    E(ANGL)=400.769    |
 | E(IMPR)=68.549     E(VDW )=21.652     E(CDIH)=60.153     E(NOE )=30.510     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1622.090        E(kin)=789.746       temperature=984.928    |
 | Etotal =832.344    grad(E)=68.402     E(BOND)=273.462    E(ANGL)=395.015    |
 | E(IMPR)=66.500     E(VDW )=21.077     E(CDIH)=52.923     E(NOE )=23.368     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1621.602        E(kin)=778.220       temperature=970.553    |
 | Etotal =843.382    grad(E)=67.738     E(BOND)=283.520    E(ANGL)=371.737    |
 | E(IMPR)=86.762     E(VDW )=20.041     E(CDIH)=44.506     E(NOE )=36.816     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1632.283        E(kin)=794.740       temperature=991.156    |
 | Etotal =837.543    grad(E)=67.616     E(BOND)=292.727    E(ANGL)=357.537    |
 | E(IMPR)=87.145     E(VDW )=21.397     E(CDIH)=57.575     E(NOE )=21.163     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1652.961        E(kin)=836.573       temperature=1043.328   |
 | Etotal =816.388    grad(E)=66.547     E(BOND)=269.465    E(ANGL)=362.435    |
 | E(IMPR)=80.583     E(VDW )=21.653     E(CDIH)=59.810     E(NOE )=22.441     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1631.867        E(kin)=790.111       temperature=985.382    |
 | Etotal =841.757    grad(E)=68.158     E(BOND)=287.490    E(ANGL)=385.696    |
 | E(IMPR)=79.442     E(VDW )=19.663     E(CDIH)=49.544     E(NOE )=19.922     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1616.268        E(kin)=760.233       temperature=948.120    |
 | Etotal =856.036    grad(E)=68.720     E(BOND)=300.681    E(ANGL)=390.132    |
 | E(IMPR)=84.473     E(VDW )=19.089     E(CDIH)=39.630     E(NOE )=22.030     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1601.185        E(kin)=806.599       temperature=1005.946   |
 | Etotal =794.586    grad(E)=69.120     E(BOND)=315.982    E(ANGL)=349.848    |
 | E(IMPR)=63.310     E(VDW )=18.763     E(CDIH)=34.910     E(NOE )=11.773     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1609.322        E(kin)=743.858       temperature=927.699    |
 | Etotal =865.464    grad(E)=70.153     E(BOND)=298.319    E(ANGL)=407.646    |
 | E(IMPR)=79.619     E(VDW )=18.975     E(CDIH)=46.837     E(NOE )=14.069     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1602.105        E(kin)=827.539       temperature=1032.061   |
 | Etotal =774.566    grad(E)=66.113     E(BOND)=259.804    E(ANGL)=371.310    |
 | E(IMPR)=63.510     E(VDW )=20.880     E(CDIH)=40.830     E(NOE )=18.231     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1585.470        E(kin)=817.568       temperature=1019.626   |
 | Etotal =767.902    grad(E)=62.299     E(BOND)=258.726    E(ANGL)=349.733    |
 | E(IMPR)=81.822     E(VDW )=21.792     E(CDIH)=34.841     E(NOE )=20.987     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1599.222        E(kin)=800.043       temperature=997.770    |
 | Etotal =799.178    grad(E)=66.417     E(BOND)=262.958    E(ANGL)=381.145    |
 | E(IMPR)=71.205     E(VDW )=22.518     E(CDIH)=32.429     E(NOE )=28.923     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1623.946        E(kin)=808.989       temperature=1008.927   |
 | Etotal =814.957    grad(E)=66.794     E(BOND)=261.315    E(ANGL)=368.436    |
 | E(IMPR)=95.485     E(VDW )=22.998     E(CDIH)=44.302     E(NOE )=22.421     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1651.485        E(kin)=823.851       temperature=1027.462   |
 | Etotal =827.634    grad(E)=66.987     E(BOND)=291.309    E(ANGL)=348.535    |
 | E(IMPR)=92.832     E(VDW )=24.744     E(CDIH)=51.179     E(NOE )=19.036     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1627.464        E(kin)=791.689       temperature=987.350    |
 | Etotal =835.776    grad(E)=66.520     E(BOND)=274.188    E(ANGL)=383.960    |
 | E(IMPR)=70.781     E(VDW )=26.642     E(CDIH)=45.057     E(NOE )=35.145     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1643.196        E(kin)=781.747       temperature=974.951    |
 | Etotal =861.449    grad(E)=69.030     E(BOND)=283.158    E(ANGL)=394.239    |
 | E(IMPR)=86.093     E(VDW )=24.877     E(CDIH)=49.334     E(NOE )=23.749     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1650.068        E(kin)=792.264       temperature=988.068    |
 | Etotal =857.804    grad(E)=68.068     E(BOND)=280.988    E(ANGL)=410.966    |
 | E(IMPR)=76.742     E(VDW )=21.256     E(CDIH)=39.672     E(NOE )=28.181     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1595.790        E(kin)=808.797       temperature=1008.687   |
 | Etotal =786.993    grad(E)=64.867     E(BOND)=263.004    E(ANGL)=363.720    |
 | E(IMPR)=73.729     E(VDW )=19.879     E(CDIH)=52.224     E(NOE )=14.436     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1621.806        E(kin)=784.745       temperature=978.690    |
 | Etotal =837.061    grad(E)=66.962     E(BOND)=304.372    E(ANGL)=385.168    |
 | E(IMPR)=65.270     E(VDW )=18.668     E(CDIH)=44.803     E(NOE )=18.780     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1604.634        E(kin)=782.538       temperature=975.938    |
 | Etotal =822.096    grad(E)=66.569     E(BOND)=262.830    E(ANGL)=384.358    |
 | E(IMPR)=93.670     E(VDW )=17.670     E(CDIH)=48.223     E(NOE )=15.346     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1617.539        E(kin)=852.457       temperature=1063.138   |
 | Etotal =765.081    grad(E)=62.634     E(BOND)=257.755    E(ANGL)=331.085    |
 | E(IMPR)=84.458     E(VDW )=17.361     E(CDIH)=55.255     E(NOE )=19.167     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1593.266        E(kin)=780.767       temperature=973.729    |
 | Etotal =812.499    grad(E)=67.413     E(BOND)=312.356    E(ANGL)=319.619    |
 | E(IMPR)=95.586     E(VDW )=17.773     E(CDIH)=43.655     E(NOE )=23.510     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1597.884        E(kin)=793.714       temperature=989.876    |
 | Etotal =804.170    grad(E)=66.975     E(BOND)=287.384    E(ANGL)=363.494    |
 | E(IMPR)=74.249     E(VDW )=17.311     E(CDIH)=43.276     E(NOE )=18.456     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1616.189        E(kin)=834.105       temperature=1040.250   |
 | Etotal =782.084    grad(E)=64.113     E(BOND)=249.905    E(ANGL)=372.432    |
 | E(IMPR)=77.322     E(VDW )=17.417     E(CDIH)=42.765     E(NOE )=22.243     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1631.413        E(kin)=764.128       temperature=952.978    |
 | Etotal =867.285    grad(E)=69.054     E(BOND)=299.541    E(ANGL)=399.557    |
 | E(IMPR)=76.992     E(VDW )=19.710     E(CDIH)=48.404     E(NOE )=23.080     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1621.107        E(kin)=812.292       temperature=1013.046   |
 | Etotal =808.814    grad(E)=65.309     E(BOND)=245.225    E(ANGL)=385.921    |
 | E(IMPR)=76.693     E(VDW )=22.686     E(CDIH)=43.840     E(NOE )=34.450     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1634.555        E(kin)=818.138       temperature=1020.336   |
 | Etotal =816.417    grad(E)=66.221     E(BOND)=283.399    E(ANGL)=350.210    |
 | E(IMPR)=88.840     E(VDW )=24.342     E(CDIH)=49.019     E(NOE )=20.606     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1637.659        E(kin)=751.230       temperature=936.892    |
 | Etotal =886.429    grad(E)=68.050     E(BOND)=244.744    E(ANGL)=446.208    |
 | E(IMPR)=97.316     E(VDW )=24.264     E(CDIH)=51.084     E(NOE )=22.812     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1620.258        E(kin)=778.166       temperature=970.486    |
 | Etotal =842.092    grad(E)=66.592     E(BOND)=302.858    E(ANGL)=376.991    |
 | E(IMPR)=64.592     E(VDW )=23.177     E(CDIH)=58.532     E(NOE )=15.942     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1649.655        E(kin)=790.426       temperature=985.775    |
 | Etotal =859.229    grad(E)=68.124     E(BOND)=258.650    E(ANGL)=395.063    |
 | E(IMPR)=119.273    E(VDW )=20.577     E(CDIH)=45.964     E(NOE )=19.703     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1616.642        E(kin)=773.010       temperature=964.055    |
 | Etotal =843.632    grad(E)=66.851     E(BOND)=275.563    E(ANGL)=341.018    |
 | E(IMPR)=132.262    E(VDW )=20.516     E(CDIH)=51.529     E(NOE )=22.745     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1617.497        E(kin)=791.542       temperature=987.168    |
 | Etotal =825.955    grad(E)=65.093     E(BOND)=259.484    E(ANGL)=384.889    |
 | E(IMPR)=101.976    E(VDW )=21.279     E(CDIH)=46.455     E(NOE )=11.872     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1610.864        E(kin)=825.307       temperature=1029.277   |
 | Etotal =785.557    grad(E)=64.380     E(BOND)=244.619    E(ANGL)=352.085    |
 | E(IMPR)=86.205     E(VDW )=22.962     E(CDIH)=61.369     E(NOE )=18.317     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1620.527        E(kin)=779.891       temperature=972.637    |
 | Etotal =840.635    grad(E)=66.528     E(BOND)=252.445    E(ANGL)=403.102    |
 | E(IMPR)=96.513     E(VDW )=23.604     E(CDIH)=43.015     E(NOE )=21.956     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1612.805        E(kin)=782.734       temperature=976.183    |
 | Etotal =830.071    grad(E)=67.532     E(BOND)=263.502    E(ANGL)=388.334    |
 | E(IMPR)=82.276     E(VDW )=23.028     E(CDIH)=45.623     E(NOE )=27.308     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1627.971        E(kin)=795.125       temperature=991.636    |
 | Etotal =832.845    grad(E)=67.318     E(BOND)=270.183    E(ANGL)=377.869    |
 | E(IMPR)=101.331    E(VDW )=21.105     E(CDIH)=36.941     E(NOE )=25.416     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1615.736        E(kin)=829.763       temperature=1034.835   |
 | Etotal =785.973    grad(E)=64.108     E(BOND)=245.776    E(ANGL)=395.482    |
 | E(IMPR)=72.115     E(VDW )=20.879     E(CDIH)=34.352     E(NOE )=17.369     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1604.394        E(kin)=824.488       temperature=1028.256   |
 | Etotal =779.906    grad(E)=65.111     E(BOND)=257.696    E(ANGL)=378.978    |
 | E(IMPR)=74.201     E(VDW )=19.521     E(CDIH)=33.116     E(NOE )=16.393     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1611.575        E(kin)=765.501       temperature=954.691    |
 | Etotal =846.073    grad(E)=68.801     E(BOND)=286.205    E(ANGL)=385.968    |
 | E(IMPR)=82.387     E(VDW )=21.643     E(CDIH)=50.774     E(NOE )=19.095     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1612.672        E(kin)=818.974       temperature=1021.379   |
 | Etotal =793.698    grad(E)=67.538     E(BOND)=272.433    E(ANGL)=376.762    |
 | E(IMPR)=68.434     E(VDW )=22.352     E(CDIH)=41.944     E(NOE )=11.773     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1596.986        E(kin)=765.847       temperature=955.123    |
 | Etotal =831.138    grad(E)=68.344     E(BOND)=277.135    E(ANGL)=379.759    |
 | E(IMPR)=90.976     E(VDW )=20.737     E(CDIH)=38.715     E(NOE )=23.816     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1640.170        E(kin)=793.139       temperature=989.159    |
 | Etotal =847.031    grad(E)=71.725     E(BOND)=337.684    E(ANGL)=369.757    |
 | E(IMPR)=69.245     E(VDW )=23.029     E(CDIH)=36.340     E(NOE )=10.976     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1623.678        E(kin)=792.363       temperature=988.191    |
 | Etotal =831.315    grad(E)=68.853     E(BOND)=313.098    E(ANGL)=356.942    |
 | E(IMPR)=78.871     E(VDW )=26.780     E(CDIH)=32.989     E(NOE )=22.634     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1633.531        E(kin)=795.848       temperature=992.538    |
 | Etotal =837.682    grad(E)=70.148     E(BOND)=296.385    E(ANGL)=387.480    |
 | E(IMPR)=65.299     E(VDW )=27.397     E(CDIH)=34.347     E(NOE )=26.775     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1626.124        E(kin)=819.885       temperature=1022.515   |
 | Etotal =806.239    grad(E)=66.116     E(BOND)=258.229    E(ANGL)=386.725    |
 | E(IMPR)=70.155     E(VDW )=28.151     E(CDIH)=37.414     E(NOE )=25.565     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1652.053        E(kin)=803.839       temperature=1002.504   |
 | Etotal =848.213    grad(E)=69.230     E(BOND)=284.529    E(ANGL)=382.407    |
 | E(IMPR)=90.677     E(VDW )=28.168     E(CDIH)=37.352     E(NOE )=25.080     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1620.828        E(kin)=762.529       temperature=950.984    |
 | Etotal =858.300    grad(E)=70.147     E(BOND)=288.544    E(ANGL)=396.872    |
 | E(IMPR)=89.153     E(VDW )=26.599     E(CDIH)=37.344     E(NOE )=19.787     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1608.430        E(kin)=804.637       temperature=1003.499   |
 | Etotal =803.793    grad(E)=66.806     E(BOND)=244.904    E(ANGL)=384.990    |
 | E(IMPR)=92.950     E(VDW )=27.274     E(CDIH)=38.708     E(NOE )=14.967     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1596.955        E(kin)=839.345       temperature=1046.785   |
 | Etotal =757.610    grad(E)=68.339     E(BOND)=285.107    E(ANGL)=329.862    |
 | E(IMPR)=72.806     E(VDW )=25.369     E(CDIH)=32.476     E(NOE )=11.989     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1624.614        E(kin)=830.256       temperature=1035.450   |
 | Etotal =794.358    grad(E)=68.621     E(BOND)=283.372    E(ANGL)=350.075    |
 | E(IMPR)=87.723     E(VDW )=22.303     E(CDIH)=34.806     E(NOE )=16.079     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1619.178        E(kin)=790.220       temperature=985.518    |
 | Etotal =828.958    grad(E)=66.352     E(BOND)=271.943    E(ANGL)=422.100    |
 | E(IMPR)=67.514     E(VDW )=21.426     E(CDIH)=28.042     E(NOE )=17.933     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1594.268        E(kin)=802.338       temperature=1000.632   |
 | Etotal =791.930    grad(E)=67.900     E(BOND)=294.462    E(ANGL)=356.183    |
 | E(IMPR)=78.585     E(VDW )=19.825     E(CDIH)=26.436     E(NOE )=16.439     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1613.922        E(kin)=830.422       temperature=1035.656   |
 | Etotal =783.500    grad(E)=68.179     E(BOND)=268.122    E(ANGL)=364.204    |
 | E(IMPR)=85.138     E(VDW )=17.240     E(CDIH)=27.352     E(NOE )=21.444     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1602.994        E(kin)=814.580       temperature=1015.899   |
 | Etotal =788.414    grad(E)=66.695     E(BOND)=244.132    E(ANGL)=399.760    |
 | E(IMPR)=65.994     E(VDW )=16.727     E(CDIH)=28.490     E(NOE )=33.311     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1595.286        E(kin)=802.637       temperature=1001.004   |
 | Etotal =792.650    grad(E)=66.950     E(BOND)=281.465    E(ANGL)=386.382    |
 | E(IMPR)=58.718     E(VDW )=17.081     E(CDIH)=32.351     E(NOE )=16.653     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1612.634        E(kin)=801.227       temperature=999.246    |
 | Etotal =811.408    grad(E)=69.344     E(BOND)=288.623    E(ANGL)=366.692    |
 | E(IMPR)=87.651     E(VDW )=15.447     E(CDIH)=37.382     E(NOE )=15.613     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1608.520        E(kin)=814.361       temperature=1015.625   |
 | Etotal =794.159    grad(E)=69.304     E(BOND)=269.002    E(ANGL)=389.084    |
 | E(IMPR)=72.800     E(VDW )=15.145     E(CDIH)=33.680     E(NOE )=14.447     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1614.941        E(kin)=773.090       temperature=964.155    |
 | Etotal =841.851    grad(E)=69.973     E(BOND)=279.510    E(ANGL)=389.209    |
 | E(IMPR)=102.577    E(VDW )=15.197     E(CDIH)=36.235     E(NOE )=19.123     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1604.715        E(kin)=812.158       temperature=1012.879   |
 | Etotal =792.557    grad(E)=68.404     E(BOND)=272.588    E(ANGL)=358.784    |
 | E(IMPR)=93.718     E(VDW )=16.322     E(CDIH)=33.533     E(NOE )=17.613     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1612.544        E(kin)=809.277       temperature=1009.286   |
 | Etotal =803.266    grad(E)=68.389     E(BOND)=273.984    E(ANGL)=366.053    |
 | E(IMPR)=93.037     E(VDW )=16.667     E(CDIH)=33.725     E(NOE )=19.801     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1587.719        E(kin)=770.930       temperature=961.461    |
 | Etotal =816.789    grad(E)=69.539     E(BOND)=285.834    E(ANGL)=379.620    |
 | E(IMPR)=87.582     E(VDW )=17.711     E(CDIH)=33.481     E(NOE )=12.561     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1603.618        E(kin)=801.943       temperature=1000.139   |
 | Etotal =801.675    grad(E)=66.805     E(BOND)=282.870    E(ANGL)=361.685    |
 | E(IMPR)=86.107     E(VDW )=17.396     E(CDIH)=34.887     E(NOE )=18.731     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1630.881        E(kin)=831.006       temperature=1036.384   |
 | Etotal =799.875    grad(E)=65.575     E(BOND)=280.359    E(ANGL)=351.260    |
 | E(IMPR)=80.918     E(VDW )=16.451     E(CDIH)=30.482     E(NOE )=40.404     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1614.095        E(kin)=759.223       temperature=946.861    |
 | Etotal =854.872    grad(E)=70.534     E(BOND)=289.974    E(ANGL)=381.928    |
 | E(IMPR)=119.562    E(VDW )=18.062     E(CDIH)=25.508     E(NOE )=19.839     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1602.432        E(kin)=820.873       temperature=1023.748   |
 | Etotal =781.559    grad(E)=66.263     E(BOND)=282.624    E(ANGL)=368.447    |
 | E(IMPR)=66.682     E(VDW )=19.396     E(CDIH)=27.208     E(NOE )=17.202     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1625.038        E(kin)=815.900       temperature=1017.545   |
 | Etotal =809.138    grad(E)=70.569     E(BOND)=286.443    E(ANGL)=384.466    |
 | E(IMPR)=72.954     E(VDW )=20.167     E(CDIH)=30.986     E(NOE )=14.122     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1625.574        E(kin)=812.128       temperature=1012.841   |
 | Etotal =813.446    grad(E)=67.703     E(BOND)=289.582    E(ANGL)=369.515    |
 | E(IMPR)=85.652     E(VDW )=17.797     E(CDIH)=35.362     E(NOE )=15.538     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1587.464        E(kin)=837.359       temperature=1044.307   |
 | Etotal =750.105    grad(E)=66.545     E(BOND)=266.994    E(ANGL)=337.761    |
 | E(IMPR)=82.597     E(VDW )=16.462     E(CDIH)=27.754     E(NOE )=18.537     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1591.737        E(kin)=840.153       temperature=1047.793   |
 | Etotal =751.583    grad(E)=65.281     E(BOND)=269.481    E(ANGL)=347.834    |
 | E(IMPR)=69.022     E(VDW )=16.471     E(CDIH)=28.255     E(NOE )=20.519     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2712.027        E(kin)=794.065       temperature=990.314    |
 | Etotal =1917.963   grad(E)=157.529    E(BOND)=285.156    E(ANGL)=908.447    |
 | E(IMPR)=656.905    E(VDW )=16.781     E(CDIH)=29.515     E(NOE )=21.159     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1810.245        E(kin)=841.173       temperature=1049.065   |
 | Etotal =969.072    grad(E)=108.853    E(BOND)=326.769    E(ANGL)=396.182    |
 | E(IMPR)=179.733    E(VDW )=16.368     E(CDIH)=31.738     E(NOE )=18.283     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1734.104        E(kin)=787.866       temperature=982.583    |
 | Etotal =946.238    grad(E)=102.498    E(BOND)=299.072    E(ANGL)=419.124    |
 | E(IMPR)=161.994    E(VDW )=15.866     E(CDIH)=35.122     E(NOE )=15.059     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1741.994        E(kin)=802.150       temperature=1000.397   |
 | Etotal =939.844    grad(E)=105.629    E(BOND)=312.254    E(ANGL)=375.326    |
 | E(IMPR)=184.474    E(VDW )=15.767     E(CDIH)=31.648     E(NOE )=20.375     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1730.338        E(kin)=785.679       temperature=979.856    |
 | Etotal =944.659    grad(E)=97.950     E(BOND)=299.852    E(ANGL)=432.165    |
 | E(IMPR)=136.778    E(VDW )=16.009     E(CDIH)=40.093     E(NOE )=19.763     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1745.686        E(kin)=807.016       temperature=1006.466   |
 | Etotal =938.670    grad(E)=102.460    E(BOND)=275.655    E(ANGL)=429.024    |
 | E(IMPR)=163.630    E(VDW )=15.008     E(CDIH)=31.137     E(NOE )=24.216     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1753.287        E(kin)=779.875       temperature=972.618    |
 | Etotal =973.412    grad(E)=109.171    E(BOND)=274.047    E(ANGL)=454.420    |
 | E(IMPR)=170.817    E(VDW )=13.976     E(CDIH)=41.075     E(NOE )=19.076     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1717.919        E(kin)=800.466       temperature=998.297    |
 | Etotal =917.454    grad(E)=106.212    E(BOND)=320.884    E(ANGL)=393.243    |
 | E(IMPR)=148.040    E(VDW )=13.262     E(CDIH)=23.094     E(NOE )=18.931     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1726.167        E(kin)=828.517       temperature=1033.281   |
 | Etotal =897.650    grad(E)=101.850    E(BOND)=299.827    E(ANGL)=414.978    |
 | E(IMPR)=121.944    E(VDW )=13.392     E(CDIH)=26.587     E(NOE )=20.921     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1708.925        E(kin)=848.041       temperature=1057.630   |
 | Etotal =860.884    grad(E)=98.428     E(BOND)=296.645    E(ANGL)=381.125    |
 | E(IMPR)=124.099    E(VDW )=12.768     E(CDIH)=23.722     E(NOE )=22.525     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1719.705        E(kin)=802.884       temperature=1001.312   |
 | Etotal =916.822    grad(E)=108.418    E(BOND)=297.942    E(ANGL)=433.257    |
 | E(IMPR)=126.500    E(VDW )=13.731     E(CDIH)=28.739     E(NOE )=16.652     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1727.898        E(kin)=801.841       temperature=1000.011   |
 | Etotal =926.058    grad(E)=103.054    E(BOND)=295.367    E(ANGL)=446.323    |
 | E(IMPR)=118.895    E(VDW )=15.556     E(CDIH)=31.524     E(NOE )=18.393     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1723.342        E(kin)=802.344       temperature=1000.639   |
 | Etotal =920.998    grad(E)=102.119    E(BOND)=338.439    E(ANGL)=413.276    |
 | E(IMPR)=106.394    E(VDW )=16.195     E(CDIH)=34.234     E(NOE )=12.460     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1705.774        E(kin)=824.557       temperature=1028.342   |
 | Etotal =881.218    grad(E)=97.683     E(BOND)=277.206    E(ANGL)=420.874    |
 | E(IMPR)=108.302    E(VDW )=16.565     E(CDIH)=32.950     E(NOE )=25.320     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1715.942        E(kin)=840.395       temperature=1048.094   |
 | Etotal =875.547    grad(E)=101.028    E(BOND)=284.648    E(ANGL)=424.106    |
 | E(IMPR)=102.975    E(VDW )=16.389     E(CDIH)=28.304     E(NOE )=19.124     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1698.323        E(kin)=809.496       temperature=1009.559   |
 | Etotal =888.827    grad(E)=95.685     E(BOND)=252.859    E(ANGL)=443.277    |
 | E(IMPR)=128.497    E(VDW )=16.158     E(CDIH)=33.933     E(NOE )=14.103     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1719.291        E(kin)=864.949       temperature=1078.716   |
 | Etotal =854.342    grad(E)=99.761     E(BOND)=274.580    E(ANGL)=395.339    |
 | E(IMPR)=113.565    E(VDW )=16.687     E(CDIH)=39.674     E(NOE )=14.497     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1726.391        E(kin)=790.471       temperature=985.831    |
 | Etotal =935.920    grad(E)=105.027    E(BOND)=307.589    E(ANGL)=428.575    |
 | E(IMPR)=123.414    E(VDW )=16.142     E(CDIH)=43.196     E(NOE )=17.004     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1716.978        E(kin)=803.443       temperature=1002.009   |
 | Etotal =913.535    grad(E)=101.714    E(BOND)=308.629    E(ANGL)=421.428    |
 | E(IMPR)=118.549    E(VDW )=15.464     E(CDIH)=34.961     E(NOE )=14.503     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1707.494        E(kin)=805.410       temperature=1004.463   |
 | Etotal =902.084    grad(E)=103.194    E(BOND)=315.532    E(ANGL)=397.947    |
 | E(IMPR)=128.203    E(VDW )=14.741     E(CDIH)=28.928     E(NOE )=16.733     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1722.244        E(kin)=787.947       temperature=982.683    |
 | Etotal =934.298    grad(E)=105.694    E(BOND)=279.295    E(ANGL)=466.236    |
 | E(IMPR)=122.281    E(VDW )=15.647     E(CDIH)=34.974     E(NOE )=15.864     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1716.037        E(kin)=818.560       temperature=1020.863   |
 | Etotal =897.477    grad(E)=100.204    E(BOND)=307.482    E(ANGL)=436.057    |
 | E(IMPR)=86.522     E(VDW )=15.753     E(CDIH)=36.820     E(NOE )=14.842     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1714.269        E(kin)=836.547       temperature=1043.295   |
 | Etotal =877.722    grad(E)=103.800    E(BOND)=269.811    E(ANGL)=413.569    |
 | E(IMPR)=130.808    E(VDW )=14.947     E(CDIH)=32.722     E(NOE )=15.864     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1711.255        E(kin)=839.170       temperature=1046.566   |
 | Etotal =872.085    grad(E)=99.554     E(BOND)=259.781    E(ANGL)=422.776    |
 | E(IMPR)=129.012    E(VDW )=13.900     E(CDIH)=34.522     E(NOE )=12.094     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1718.355        E(kin)=783.242       temperature=976.817    |
 | Etotal =935.113    grad(E)=106.199    E(BOND)=341.800    E(ANGL)=402.208    |
 | E(IMPR)=133.273    E(VDW )=13.735     E(CDIH)=32.191     E(NOE )=11.905     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1704.221        E(kin)=779.862       temperature=972.601    |
 | Etotal =924.359    grad(E)=103.752    E(BOND)=317.048    E(ANGL)=402.744    |
 | E(IMPR)=127.707    E(VDW )=13.775     E(CDIH)=45.912     E(NOE )=17.172     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1708.524        E(kin)=808.895       temperature=1008.809   |
 | Etotal =899.630    grad(E)=102.388    E(BOND)=288.544    E(ANGL)=429.826    |
 | E(IMPR)=108.411    E(VDW )=14.775     E(CDIH)=36.776     E(NOE )=21.298     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1727.198        E(kin)=768.382       temperature=958.283    |
 | Etotal =958.816    grad(E)=107.710    E(BOND)=316.719    E(ANGL)=455.187    |
 | E(IMPR)=118.077    E(VDW )=15.431     E(CDIH)=34.488     E(NOE )=18.913     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1719.224        E(kin)=782.234       temperature=975.559    |
 | Etotal =936.990    grad(E)=102.895    E(BOND)=313.638    E(ANGL)=431.141    |
 | E(IMPR)=126.253    E(VDW )=15.123     E(CDIH)=36.601     E(NOE )=14.234     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1718.612        E(kin)=841.798       temperature=1049.844   |
 | Etotal =876.814    grad(E)=105.157    E(BOND)=284.456    E(ANGL)=411.261    |
 | E(IMPR)=117.912    E(VDW )=16.070     E(CDIH)=33.464     E(NOE )=13.651     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1713.831        E(kin)=814.588       temperature=1015.910   |
 | Etotal =899.242    grad(E)=101.106    E(BOND)=289.160    E(ANGL)=445.065    |
 | E(IMPR)=104.791    E(VDW )=15.409     E(CDIH)=30.945     E(NOE )=13.873     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1695.737        E(kin)=796.322       temperature=993.128    |
 | Etotal =899.415    grad(E)=104.650    E(BOND)=298.562    E(ANGL)=425.075    |
 | E(IMPR)=116.371    E(VDW )=15.010     E(CDIH)=25.695     E(NOE )=18.702     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1716.069        E(kin)=803.057       temperature=1001.529   |
 | Etotal =913.012    grad(E)=103.045    E(BOND)=321.195    E(ANGL)=430.757    |
 | E(IMPR)=104.260    E(VDW )=14.071     E(CDIH)=28.443     E(NOE )=14.286     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1717.301        E(kin)=757.540       temperature=944.762    |
 | Etotal =959.762    grad(E)=107.664    E(BOND)=300.200    E(ANGL)=455.422    |
 | E(IMPR)=145.679    E(VDW )=13.700     E(CDIH)=31.370     E(NOE )=13.391     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1741.485        E(kin)=821.768       temperature=1024.863   |
 | Etotal =919.717    grad(E)=102.866    E(BOND)=308.424    E(ANGL)=422.013    |
 | E(IMPR)=114.255    E(VDW )=13.007     E(CDIH)=32.828     E(NOE )=29.190     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1703.891        E(kin)=825.517       temperature=1029.539   |
 | Etotal =878.374    grad(E)=97.836     E(BOND)=294.636    E(ANGL)=447.574    |
 | E(IMPR)=75.005     E(VDW )=12.615     E(CDIH)=24.464     E(NOE )=24.079     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1710.955        E(kin)=784.583       temperature=978.488    |
 | Etotal =926.372    grad(E)=102.172    E(BOND)=300.676    E(ANGL)=455.166    |
 | E(IMPR)=111.972    E(VDW )=12.958     E(CDIH)=25.896     E(NOE )=19.705     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1690.574        E(kin)=848.528       temperature=1058.238   |
 | Etotal =842.046    grad(E)=96.528     E(BOND)=279.138    E(ANGL)=424.318    |
 | E(IMPR)=79.511     E(VDW )=13.385     E(CDIH)=28.827     E(NOE )=16.867     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1716.237        E(kin)=839.313       temperature=1046.745   |
 | Etotal =876.924    grad(E)=99.008     E(BOND)=289.714    E(ANGL)=403.880    |
 | E(IMPR)=112.457    E(VDW )=13.266     E(CDIH)=30.972     E(NOE )=26.636     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1724.253        E(kin)=773.786       temperature=965.024    |
 | Etotal =950.467    grad(E)=107.231    E(BOND)=286.643    E(ANGL)=461.946    |
 | E(IMPR)=142.594    E(VDW )=13.048     E(CDIH)=31.121     E(NOE )=15.115     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1704.797        E(kin)=781.104       temperature=974.150    |
 | Etotal =923.692    grad(E)=102.426    E(BOND)=313.927    E(ANGL)=414.229    |
 | E(IMPR)=142.445    E(VDW )=13.256     E(CDIH)=30.814     E(NOE )=9.021      |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1702.996        E(kin)=813.630       temperature=1014.715   |
 | Etotal =889.366    grad(E)=98.694     E(BOND)=304.536    E(ANGL)=430.971    |
 | E(IMPR)=89.708     E(VDW )=13.826     E(CDIH)=32.861     E(NOE )=17.463     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1704.741        E(kin)=796.276       temperature=993.071    |
 | Etotal =908.465    grad(E)=102.206    E(BOND)=329.220    E(ANGL)=382.732    |
 | E(IMPR)=128.753    E(VDW )=13.912     E(CDIH)=39.468     E(NOE )=14.380     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1720.316        E(kin)=805.308       temperature=1004.336   |
 | Etotal =915.007    grad(E)=102.755    E(BOND)=337.175    E(ANGL)=406.438    |
 | E(IMPR)=109.815    E(VDW )=14.758     E(CDIH)=34.168     E(NOE )=12.654     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1707.804        E(kin)=809.360       temperature=1009.389   |
 | Etotal =898.444    grad(E)=99.692     E(BOND)=320.720    E(ANGL)=427.852    |
 | E(IMPR)=80.401     E(VDW )=15.455     E(CDIH)=39.044     E(NOE )=14.972     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1715.620        E(kin)=815.066       temperature=1016.505   |
 | Etotal =900.554    grad(E)=101.124    E(BOND)=322.636    E(ANGL)=385.661    |
 | E(IMPR)=128.610    E(VDW )=15.433     E(CDIH)=37.258     E(NOE )=10.957     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1709.619        E(kin)=784.402       temperature=978.262    |
 | Etotal =925.218    grad(E)=103.057    E(BOND)=310.913    E(ANGL)=435.644    |
 | E(IMPR)=111.832    E(VDW )=14.732     E(CDIH)=36.355     E(NOE )=15.742     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1706.258        E(kin)=808.189       temperature=1007.929   |
 | Etotal =898.068    grad(E)=99.191     E(BOND)=311.071    E(ANGL)=418.538    |
 | E(IMPR)=108.103    E(VDW )=15.337     E(CDIH)=40.489     E(NOE )=4.531      |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1735.441        E(kin)=814.684       temperature=1016.029   |
 | Etotal =920.757    grad(E)=102.924    E(BOND)=316.895    E(ANGL)=446.552    |
 | E(IMPR)=85.191     E(VDW )=15.479     E(CDIH)=42.524     E(NOE )=14.117     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1721.056        E(kin)=766.792       temperature=956.301    |
 | Etotal =954.263    grad(E)=101.615    E(BOND)=309.944    E(ANGL)=495.551    |
 | E(IMPR)=83.937     E(VDW )=15.433     E(CDIH)=39.039     E(NOE )=10.361     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1728.587        E(kin)=779.305       temperature=971.906    |
 | Etotal =949.282    grad(E)=103.024    E(BOND)=349.858    E(ANGL)=412.685    |
 | E(IMPR)=122.619    E(VDW )=15.101     E(CDIH)=37.274     E(NOE )=11.744     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1711.821        E(kin)=774.492       temperature=965.904    |
 | Etotal =937.329    grad(E)=101.414    E(BOND)=319.747    E(ANGL)=451.044    |
 | E(IMPR)=97.780     E(VDW )=16.191     E(CDIH)=37.646     E(NOE )=14.921     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1715.147        E(kin)=812.931       temperature=1013.842   |
 | Etotal =902.217    grad(E)=99.212     E(BOND)=304.619    E(ANGL)=437.969    |
 | E(IMPR)=95.196     E(VDW )=16.256     E(CDIH)=33.075     E(NOE )=15.102     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1701.074        E(kin)=829.138       temperature=1034.055   |
 | Etotal =871.936    grad(E)=95.978     E(BOND)=278.719    E(ANGL)=415.243    |
 | E(IMPR)=109.300    E(VDW )=16.896     E(CDIH)=34.473     E(NOE )=17.306     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1720.488        E(kin)=769.186       temperature=959.286    |
 | Etotal =951.302    grad(E)=102.488    E(BOND)=321.190    E(ANGL)=435.438    |
 | E(IMPR)=121.138    E(VDW )=16.683     E(CDIH)=40.774     E(NOE )=16.079     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1708.164        E(kin)=822.512       temperature=1025.792   |
 | Etotal =885.652    grad(E)=102.877    E(BOND)=316.127    E(ANGL)=407.446    |
 | E(IMPR)=92.265     E(VDW )=17.612     E(CDIH)=37.182     E(NOE )=15.020     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1708.887        E(kin)=793.946       temperature=990.166    |
 | Etotal =914.940    grad(E)=99.734     E(BOND)=287.878    E(ANGL)=430.403    |
 | E(IMPR)=123.459    E(VDW )=18.411     E(CDIH)=39.626     E(NOE )=15.163     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1716.915        E(kin)=769.232       temperature=959.344    |
 | Etotal =947.683    grad(E)=101.716    E(BOND)=332.207    E(ANGL)=430.676    |
 | E(IMPR)=111.527    E(VDW )=19.524     E(CDIH)=32.758     E(NOE )=20.992     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1712.390        E(kin)=846.664       temperature=1055.912   |
 | Etotal =865.727    grad(E)=98.342     E(BOND)=286.344    E(ANGL)=395.422    |
 | E(IMPR)=108.007    E(VDW )=19.166     E(CDIH)=38.696     E(NOE )=18.091     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1711.115        E(kin)=799.733       temperature=997.382    |
 | Etotal =911.382    grad(E)=99.917     E(BOND)=290.678    E(ANGL)=411.897    |
 | E(IMPR)=139.158    E(VDW )=17.285     E(CDIH)=37.894     E(NOE )=14.470     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1724.085        E(kin)=774.574       temperature=966.006    |
 | Etotal =949.511    grad(E)=105.461    E(BOND)=340.041    E(ANGL)=420.198    |
 | E(IMPR)=108.252    E(VDW )=16.201     E(CDIH)=40.280     E(NOE )=24.539     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1710.608        E(kin)=809.647       temperature=1009.748   |
 | Etotal =900.960    grad(E)=100.015    E(BOND)=314.660    E(ANGL)=396.822    |
 | E(IMPR)=122.544    E(VDW )=15.875     E(CDIH)=34.346     E(NOE )=16.714     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1715.311        E(kin)=795.059       temperature=991.553    |
 | Etotal =920.253    grad(E)=99.786     E(BOND)=298.847    E(ANGL)=425.853    |
 | E(IMPR)=113.064    E(VDW )=15.777     E(CDIH)=36.916     E(NOE )=29.795     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1728.560        E(kin)=841.688       temperature=1049.707   |
 | Etotal =886.872    grad(E)=99.831     E(BOND)=306.866    E(ANGL)=380.217    |
 | E(IMPR)=119.503    E(VDW )=14.767     E(CDIH)=35.739     E(NOE )=29.781     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1725.423        E(kin)=775.803       temperature=967.539    |
 | Etotal =949.620    grad(E)=104.072    E(BOND)=372.063    E(ANGL)=433.543    |
 | E(IMPR)=83.006     E(VDW )=15.305     E(CDIH)=32.264     E(NOE )=13.439     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1730.700        E(kin)=828.922       temperature=1033.786   |
 | Etotal =901.778    grad(E)=103.193    E(BOND)=292.305    E(ANGL)=404.586    |
 | E(IMPR)=134.662    E(VDW )=15.550     E(CDIH)=27.310     E(NOE )=27.366     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1718.526        E(kin)=796.906       temperature=993.857    |
 | Etotal =921.620    grad(E)=104.367    E(BOND)=322.967    E(ANGL)=423.133    |
 | E(IMPR)=116.791    E(VDW )=15.079     E(CDIH)=27.997     E(NOE )=15.653     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1704.594        E(kin)=790.972       temperature=986.456    |
 | Etotal =913.622    grad(E)=105.063    E(BOND)=325.430    E(ANGL)=428.119    |
 | E(IMPR)=102.017    E(VDW )=16.423     E(CDIH)=24.019     E(NOE )=17.614     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1700.811        E(kin)=784.509       temperature=978.397    |
 | Etotal =916.302    grad(E)=101.255    E(BOND)=314.738    E(ANGL)=403.709    |
 | E(IMPR)=122.863    E(VDW )=18.743     E(CDIH)=26.446     E(NOE )=29.803     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1703.144        E(kin)=786.975       temperature=981.471    |
 | Etotal =916.170    grad(E)=101.099    E(BOND)=286.251    E(ANGL)=452.601    |
 | E(IMPR)=115.886    E(VDW )=18.473     E(CDIH)=26.932     E(NOE )=16.026     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1700.596        E(kin)=774.278       temperature=965.637    |
 | Etotal =926.318    grad(E)=104.470    E(BOND)=271.363    E(ANGL)=478.349    |
 | E(IMPR)=114.746    E(VDW )=16.752     E(CDIH)=26.444     E(NOE )=18.664     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1716.087        E(kin)=828.685       temperature=1033.490   |
 | Etotal =887.402    grad(E)=103.332    E(BOND)=282.802    E(ANGL)=412.457    |
 | E(IMPR)=117.904    E(VDW )=18.304     E(CDIH)=28.259     E(NOE )=27.676     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1715.146        E(kin)=791.987       temperature=987.722    |
 | Etotal =923.160    grad(E)=105.645    E(BOND)=311.409    E(ANGL)=436.645    |
 | E(IMPR)=112.320    E(VDW )=21.004     E(CDIH)=27.765     E(NOE )=14.016     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1696.112        E(kin)=791.336       temperature=986.911    |
 | Etotal =904.776    grad(E)=98.133     E(BOND)=306.982    E(ANGL)=412.509    |
 | E(IMPR)=111.615    E(VDW )=21.827     E(CDIH)=30.119     E(NOE )=21.724     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1727.488        E(kin)=822.355       temperature=1025.596   |
 | Etotal =905.133    grad(E)=105.217    E(BOND)=255.909    E(ANGL)=415.609    |
 | E(IMPR)=162.500    E(VDW )=21.451     E(CDIH)=26.699     E(NOE )=22.964     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1710.030        E(kin)=819.501       temperature=1022.036   |
 | Etotal =890.529    grad(E)=100.734    E(BOND)=277.955    E(ANGL)=420.556    |
 | E(IMPR)=122.323    E(VDW )=21.823     E(CDIH)=31.329     E(NOE )=16.543     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1739.954        E(kin)=788.393       temperature=983.240    |
 | Etotal =951.561    grad(E)=105.858    E(BOND)=315.430    E(ANGL)=433.297    |
 | E(IMPR)=117.951    E(VDW )=21.383     E(CDIH)=28.855     E(NOE )=34.646     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1712.112        E(kin)=814.257       temperature=1015.496   |
 | Etotal =897.855    grad(E)=106.367    E(BOND)=270.614    E(ANGL)=411.104    |
 | E(IMPR)=152.792    E(VDW )=19.217     E(CDIH)=25.535     E(NOE )=18.592     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1719.930        E(kin)=779.874       temperature=972.616    |
 | Etotal =940.055    grad(E)=107.904    E(BOND)=291.976    E(ANGL)=436.013    |
 | E(IMPR)=144.590    E(VDW )=18.189     E(CDIH)=28.852     E(NOE )=20.435     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1722.323        E(kin)=832.449       temperature=1038.185   |
 | Etotal =889.873    grad(E)=99.082     E(BOND)=307.558    E(ANGL)=412.194    |
 | E(IMPR)=93.769     E(VDW )=18.754     E(CDIH)=33.348     E(NOE )=24.250     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1747.869        E(kin)=868.118       temperature=1082.669   |
 | Etotal =879.750    grad(E)=100.431    E(BOND)=287.656    E(ANGL)=385.049    |
 | E(IMPR)=119.811    E(VDW )=19.709     E(CDIH)=42.175     E(NOE )=25.350     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1751.291        E(kin)=778.930       temperature=971.439    |
 | Etotal =972.361    grad(E)=108.731    E(BOND)=320.037    E(ANGL)=431.645    |
 | E(IMPR)=129.389    E(VDW )=20.264     E(CDIH)=40.632     E(NOE )=30.394     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1764.454        E(kin)=746.176       temperature=930.589    |
 | Etotal =1018.278   grad(E)=112.513    E(BOND)=316.405    E(ANGL)=486.704    |
 | E(IMPR)=143.181    E(VDW )=22.226     E(CDIH)=32.599     E(NOE )=17.163     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1734.223        E(kin)=809.829       temperature=1009.974   |
 | Etotal =924.394    grad(E)=107.309    E(BOND)=262.928    E(ANGL)=426.964    |
 | E(IMPR)=147.419    E(VDW )=23.044     E(CDIH)=38.960     E(NOE )=25.078     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1734.646        E(kin)=852.404       temperature=1063.071   |
 | Etotal =882.242    grad(E)=106.851    E(BOND)=261.483    E(ANGL)=426.989    |
 | E(IMPR)=109.878    E(VDW )=21.274     E(CDIH)=37.628     E(NOE )=24.990     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1757.452        E(kin)=789.795       temperature=984.988    |
 | Etotal =967.658    grad(E)=111.557    E(BOND)=324.299    E(ANGL)=433.615    |
 | E(IMPR)=132.682    E(VDW )=20.874     E(CDIH)=33.626     E(NOE )=22.562     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1737.308        E(kin)=830.598       temperature=1035.876   |
 | Etotal =906.710    grad(E)=105.591    E(BOND)=286.365    E(ANGL)=438.566    |
 | E(IMPR)=109.274    E(VDW )=21.284     E(CDIH)=36.453     E(NOE )=14.767     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1732.364        E(kin)=799.994       temperature=997.708    |
 | Etotal =932.370    grad(E)=102.668    E(BOND)=351.709    E(ANGL)=393.534    |
 | E(IMPR)=106.896    E(VDW )=22.844     E(CDIH)=35.390     E(NOE )=21.997     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1731.164        E(kin)=838.844       temperature=1046.160   |
 | Etotal =892.320    grad(E)=100.112    E(BOND)=287.012    E(ANGL)=399.308    |
 | E(IMPR)=117.024    E(VDW )=23.821     E(CDIH)=34.810     E(NOE )=30.346     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1744.962        E(kin)=752.315       temperature=938.246    |
 | Etotal =992.646    grad(E)=106.452    E(BOND)=327.174    E(ANGL)=483.170    |
 | E(IMPR)=102.682    E(VDW )=22.851     E(CDIH)=37.301     E(NOE )=19.468     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1741.660        E(kin)=772.289       temperature=963.156    |
 | Etotal =969.371    grad(E)=104.141    E(BOND)=289.985    E(ANGL)=496.417    |
 | E(IMPR)=104.208    E(VDW )=22.997     E(CDIH)=31.187     E(NOE )=24.577     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1739.768        E(kin)=793.194       temperature=989.228    |
 | Etotal =946.573    grad(E)=101.987    E(BOND)=311.041    E(ANGL)=426.457    |
 | E(IMPR)=120.689    E(VDW )=22.390     E(CDIH)=35.742     E(NOE )=30.254     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1750.399        E(kin)=786.305       temperature=980.636    |
 | Etotal =964.094    grad(E)=106.284    E(BOND)=315.313    E(ANGL)=452.103    |
 | E(IMPR)=115.937    E(VDW )=23.392     E(CDIH)=38.508     E(NOE )=18.841     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1740.397        E(kin)=821.080       temperature=1024.006   |
 | Etotal =919.317    grad(E)=103.327    E(BOND)=288.887    E(ANGL)=429.036    |
 | E(IMPR)=122.836    E(VDW )=24.416     E(CDIH)=35.561     E(NOE )=18.581     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1764.639        E(kin)=781.696       temperature=974.888    |
 | Etotal =982.942    grad(E)=106.461    E(BOND)=286.683    E(ANGL)=465.544    |
 | E(IMPR)=141.722    E(VDW )=24.337     E(CDIH)=39.597     E(NOE )=25.060     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1743.345        E(kin)=816.788       temperature=1018.653   |
 | Etotal =926.558    grad(E)=101.569    E(BOND)=322.379    E(ANGL)=392.308    |
 | E(IMPR)=127.297    E(VDW )=23.331     E(CDIH)=39.806     E(NOE )=21.437     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1724.513        E(kin)=799.401       temperature=996.968    |
 | Etotal =925.112    grad(E)=99.216     E(BOND)=324.651    E(ANGL)=412.037    |
 | E(IMPR)=112.098    E(VDW )=21.353     E(CDIH)=32.879     E(NOE )=22.094     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1724.069        E(kin)=832.094       temperature=1037.741   |
 | Etotal =891.975    grad(E)=97.215     E(BOND)=297.738    E(ANGL)=407.500    |
 | E(IMPR)=111.350    E(VDW )=20.622     E(CDIH)=34.800     E(NOE )=19.966     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1737.136        E(kin)=812.470       temperature=1013.268   |
 | Etotal =924.666    grad(E)=98.342     E(BOND)=299.711    E(ANGL)=440.489    |
 | E(IMPR)=109.046    E(VDW )=20.188     E(CDIH)=36.372     E(NOE )=18.859     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1732.465        E(kin)=839.638       temperature=1047.151   |
 | Etotal =892.826    grad(E)=98.710     E(BOND)=275.857    E(ANGL)=431.270    |
 | E(IMPR)=112.739    E(VDW )=19.624     E(CDIH)=36.190     E(NOE )=17.146     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1722.280        E(kin)=781.038       temperature=974.068    |
 | Etotal =941.242    grad(E)=97.347     E(BOND)=323.489    E(ANGL)=431.583    |
 | E(IMPR)=100.551    E(VDW )=19.157     E(CDIH)=38.970     E(NOE )=27.493     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1707.965        E(kin)=770.297       temperature=960.671    |
 | Etotal =937.668    grad(E)=98.621     E(BOND)=323.299    E(ANGL)=437.626    |
 | E(IMPR)=108.987    E(VDW )=17.584     E(CDIH)=35.922     E(NOE )=14.250     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1711.842        E(kin)=849.134       temperature=1058.993   |
 | Etotal =862.707    grad(E)=99.365     E(BOND)=314.455    E(ANGL)=396.147    |
 | E(IMPR)=89.189     E(VDW )=16.318     E(CDIH)=26.152     E(NOE )=20.447     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1713.485        E(kin)=809.326       temperature=1009.346   |
 | Etotal =904.159    grad(E)=100.228    E(BOND)=328.069    E(ANGL)=413.136    |
 | E(IMPR)=95.468     E(VDW )=17.018     E(CDIH)=29.629     E(NOE )=20.839     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1725.761        E(kin)=754.232       temperature=940.637    |
 | Etotal =971.529    grad(E)=101.214    E(BOND)=315.605    E(ANGL)=465.793    |
 | E(IMPR)=116.237    E(VDW )=16.398     E(CDIH)=33.824     E(NOE )=23.671     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1707.846        E(kin)=805.703       temperature=1004.828   |
 | Etotal =902.144    grad(E)=96.562     E(BOND)=310.970    E(ANGL)=387.121    |
 | E(IMPR)=116.990    E(VDW )=15.724     E(CDIH)=32.829     E(NOE )=38.509     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1708.523        E(kin)=829.309       temperature=1034.268   |
 | Etotal =879.214    grad(E)=96.749     E(BOND)=289.554    E(ANGL)=412.657    |
 | E(IMPR)=102.271    E(VDW )=16.128     E(CDIH)=31.505     E(NOE )=27.098     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1704.544        E(kin)=781.121       temperature=974.172    |
 | Etotal =923.422    grad(E)=99.229     E(BOND)=355.086    E(ANGL)=411.347    |
 | E(IMPR)=85.651     E(VDW )=16.874     E(CDIH)=32.771     E(NOE )=21.693     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1718.177        E(kin)=771.012       temperature=961.564    |
 | Etotal =947.165    grad(E)=103.055    E(BOND)=334.437    E(ANGL)=438.765    |
 | E(IMPR)=109.874    E(VDW )=16.205     E(CDIH)=28.377     E(NOE )=19.508     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1704.081        E(kin)=781.667       temperature=974.852    |
 | Etotal =922.414    grad(E)=102.933    E(BOND)=313.568    E(ANGL)=425.078    |
 | E(IMPR)=123.544    E(VDW )=15.760     E(CDIH)=28.762     E(NOE )=15.702     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1685.644        E(kin)=810.415       temperature=1010.705   |
 | Etotal =875.229    grad(E)=100.091    E(BOND)=284.644    E(ANGL)=433.127    |
 | E(IMPR)=99.174     E(VDW )=14.392     E(CDIH)=28.431     E(NOE )=15.461     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1692.002        E(kin)=814.117       temperature=1015.322   |
 | Etotal =877.885    grad(E)=98.839     E(BOND)=292.393    E(ANGL)=398.072    |
 | E(IMPR)=117.999    E(VDW )=13.924     E(CDIH)=37.925     E(NOE )=17.571     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1708.940        E(kin)=780.798       temperature=973.768    |
 | Etotal =928.143    grad(E)=100.519    E(BOND)=282.791    E(ANGL)=458.280    |
 | E(IMPR)=128.475    E(VDW )=14.622     E(CDIH)=29.275     E(NOE )=14.701     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1686.486        E(kin)=845.390       temperature=1054.324   |
 | Etotal =841.095    grad(E)=97.019     E(BOND)=274.246    E(ANGL)=416.084    |
 | E(IMPR)=90.137     E(VDW )=14.888     E(CDIH)=30.261     E(NOE )=15.479     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1717.723        E(kin)=810.437       temperature=1010.732   |
 | Etotal =907.287    grad(E)=100.089    E(BOND)=297.239    E(ANGL)=437.006    |
 | E(IMPR)=92.459     E(VDW )=16.660     E(CDIH)=34.079     E(NOE )=29.843     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1720.389        E(kin)=799.272       temperature=996.808    |
 | Etotal =921.117    grad(E)=104.241    E(BOND)=289.819    E(ANGL)=450.330    |
 | E(IMPR)=117.201    E(VDW )=15.881     E(CDIH)=27.045     E(NOE )=20.841     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1705.042        E(kin)=768.591       temperature=958.544    |
 | Etotal =936.451    grad(E)=106.538    E(BOND)=339.570    E(ANGL)=428.208    |
 | E(IMPR)=106.662    E(VDW )=15.445     E(CDIH)=30.128     E(NOE )=16.438     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1713.416        E(kin)=806.986       temperature=1006.429   |
 | Etotal =906.430    grad(E)=101.295    E(BOND)=299.183    E(ANGL)=448.722    |
 | E(IMPR)=90.364     E(VDW )=16.221     E(CDIH)=37.789     E(NOE )=14.151     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1714.190        E(kin)=796.320       temperature=993.126    |
 | Etotal =917.870    grad(E)=103.835    E(BOND)=359.794    E(ANGL)=356.394    |
 | E(IMPR)=124.479    E(VDW )=17.903     E(CDIH)=39.359     E(NOE )=19.941     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1713.045        E(kin)=833.121       temperature=1039.022   |
 | Etotal =879.925    grad(E)=99.491     E(BOND)=348.107    E(ANGL)=345.288    |
 | E(IMPR)=117.700    E(VDW )=18.196     E(CDIH)=36.046     E(NOE )=14.588     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1712.835        E(kin)=788.148       temperature=982.935    |
 | Etotal =924.686    grad(E)=103.779    E(BOND)=276.343    E(ANGL)=461.171    |
 | E(IMPR)=124.474    E(VDW )=16.848     E(CDIH)=34.330     E(NOE )=11.521     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1718.883        E(kin)=857.358       temperature=1069.249   |
 | Etotal =861.525    grad(E)=99.968     E(BOND)=277.851    E(ANGL)=398.699    |
 | E(IMPR)=110.190    E(VDW )=18.161     E(CDIH)=36.690     E(NOE )=19.934     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1715.405        E(kin)=764.412       temperature=953.332    |
 | Etotal =950.994    grad(E)=101.466    E(BOND)=303.287    E(ANGL)=439.640    |
 | E(IMPR)=130.740    E(VDW )=19.833     E(CDIH)=36.576     E(NOE )=20.918     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1723.424        E(kin)=811.175       temperature=1011.653   |
 | Etotal =912.249    grad(E)=101.892    E(BOND)=256.021    E(ANGL)=487.398    |
 | E(IMPR)=95.892     E(VDW )=19.540     E(CDIH)=36.353     E(NOE )=17.045     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1728.603        E(kin)=813.228       temperature=1014.213   |
 | Etotal =915.375    grad(E)=101.842    E(BOND)=342.189    E(ANGL)=367.459    |
 | E(IMPR)=129.396    E(VDW )=17.726     E(CDIH)=35.769     E(NOE )=22.835     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1721.088        E(kin)=779.902       temperature=972.651    |
 | Etotal =941.186    grad(E)=103.305    E(BOND)=340.056    E(ANGL)=392.574    |
 | E(IMPR)=131.188    E(VDW )=15.705     E(CDIH)=35.301     E(NOE )=26.362     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1725.189        E(kin)=765.608       temperature=954.824    |
 | Etotal =959.581    grad(E)=102.212    E(BOND)=279.163    E(ANGL)=478.365    |
 | E(IMPR)=129.788    E(VDW )=15.276     E(CDIH)=41.708     E(NOE )=15.281     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1712.506        E(kin)=777.301       temperature=969.407    |
 | Etotal =935.205    grad(E)=103.650    E(BOND)=316.402    E(ANGL)=434.607    |
 | E(IMPR)=110.106    E(VDW )=13.643     E(CDIH)=36.476     E(NOE )=23.971     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1716.350        E(kin)=785.815       temperature=980.026    |
 | Etotal =930.534    grad(E)=101.638    E(BOND)=305.700    E(ANGL)=444.654    |
 | E(IMPR)=109.520    E(VDW )=13.868     E(CDIH)=34.653     E(NOE )=22.140     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1698.945        E(kin)=838.396       temperature=1045.602   |
 | Etotal =860.549    grad(E)=99.947     E(BOND)=250.311    E(ANGL)=440.192    |
 | E(IMPR)=108.761    E(VDW )=12.945     E(CDIH)=30.197     E(NOE )=18.143     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1708.537        E(kin)=746.907       temperature=931.501    |
 | Etotal =961.631    grad(E)=104.000    E(BOND)=325.988    E(ANGL)=442.116    |
 | E(IMPR)=119.789    E(VDW )=13.799     E(CDIH)=32.341     E(NOE )=27.598     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1712.897        E(kin)=785.436       temperature=979.553    |
 | Etotal =927.461    grad(E)=103.250    E(BOND)=310.214    E(ANGL)=424.353    |
 | E(IMPR)=119.124    E(VDW )=13.512     E(CDIH)=35.612     E(NOE )=24.646     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1708.917        E(kin)=810.199       temperature=1010.436   |
 | Etotal =898.718    grad(E)=98.760     E(BOND)=291.286    E(ANGL)=442.516    |
 | E(IMPR)=97.647     E(VDW )=14.281     E(CDIH)=37.543     E(NOE )=15.445     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1691.575        E(kin)=802.910       temperature=1001.345   |
 | Etotal =888.666    grad(E)=99.376     E(BOND)=313.023    E(ANGL)=388.343    |
 | E(IMPR)=124.376    E(VDW )=14.244     E(CDIH)=36.031     E(NOE )=12.650     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3105.613        E(kin)=789.464       temperature=984.576    |
 | Etotal =2316.148   grad(E)=119.917    E(BOND)=268.694    E(ANGL)=440.440    |
 | E(IMPR)=136.632    E(VDW )=9.183      E(CDIH)=1444.746   E(NOE )=16.453     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1485.531        E(kin)=768.244       temperature=958.112    |
 | Etotal =717.287    grad(E)=73.596     E(BOND)=179.380    E(ANGL)=292.264    |
 | E(IMPR)=86.403     E(VDW )=19.420     E(CDIH)=74.975     E(NOE )=64.844     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00854     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1492.468        E(kin)=768.244       temperature=958.112    |
 | Etotal =724.224    grad(E)=73.594     E(BOND)=179.380    E(ANGL)=292.264    |
 | E(IMPR)=86.403     E(VDW )=26.357     E(CDIH)=74.975     E(NOE )=64.844     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1409.911        E(kin)=758.785       temperature=946.315    |
 | Etotal =651.125    grad(E)=73.612     E(BOND)=175.523    E(ANGL)=297.288    |
 | E(IMPR)=69.880     E(VDW )=18.549     E(CDIH)=35.666     E(NOE )=54.220     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05146     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1416.296        E(kin)=758.785       temperature=946.315    |
 | Etotal =657.510    grad(E)=73.612     E(BOND)=175.523    E(ANGL)=297.288    |
 | E(IMPR)=69.880     E(VDW )=24.934     E(CDIH)=35.666     E(NOE )=54.220     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1459.672        E(kin)=711.569       temperature=887.429    |
 | Etotal =748.103    grad(E)=71.244     E(BOND)=188.514    E(ANGL)=283.337    |
 | E(IMPR)=88.166     E(VDW )=15.410     E(CDIH)=23.986     E(NOE )=148.690    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04403     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1464.554        E(kin)=711.569       temperature=887.429    |
 | Etotal =752.986    grad(E)=71.245     E(BOND)=188.514    E(ANGL)=283.337    |
 | E(IMPR)=88.166     E(VDW )=20.292     E(CDIH)=23.986     E(NOE )=148.690    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1343.947        E(kin)=632.359       temperature=788.643    |
 | Etotal =711.588    grad(E)=74.007     E(BOND)=183.535    E(ANGL)=299.717    |
 | E(IMPR)=82.877     E(VDW )=23.817     E(CDIH)=46.606     E(NOE )=75.036     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.985804     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1351.906        E(kin)=632.359       temperature=788.643    |
 | Etotal =719.547    grad(E)=74.012     E(BOND)=183.535    E(ANGL)=299.717    |
 | E(IMPR)=82.877     E(VDW )=31.776     E(CDIH)=46.606     E(NOE )=75.036     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1243.233        E(kin)=614.781       temperature=766.721    |
 | Etotal =628.451    grad(E)=71.212     E(BOND)=184.714    E(ANGL)=302.664    |
 | E(IMPR)=58.745     E(VDW )=19.034     E(CDIH)=30.836     E(NOE )=32.459     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02230     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1248.851        E(kin)=614.781       temperature=766.721    |
 | Etotal =634.069    grad(E)=71.215     E(BOND)=184.714    E(ANGL)=302.664    |
 | E(IMPR)=58.745     E(VDW )=24.651     E(CDIH)=30.836     E(NOE )=32.459     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1210.916        E(kin)=559.101       temperature=697.280    |
 | Etotal =651.815    grad(E)=72.385     E(BOND)=161.561    E(ANGL)=292.473    |
 | E(IMPR)=76.016     E(VDW )=26.108     E(CDIH)=44.082     E(NOE )=51.576     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996114     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1219.104        E(kin)=559.101       temperature=697.280    |
 | Etotal =660.003    grad(E)=72.390     E(BOND)=161.561    E(ANGL)=292.473    |
 | E(IMPR)=76.016     E(VDW )=34.295     E(CDIH)=44.082     E(NOE )=51.576     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1101.466        E(kin)=512.172       temperature=638.753    |
 | Etotal =589.294    grad(E)=69.650     E(BOND)=158.479    E(ANGL)=265.003    |
 | E(IMPR)=56.675     E(VDW )=27.437     E(CDIH)=36.579     E(NOE )=45.121     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.982697     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1109.875        E(kin)=512.172       temperature=638.753    |
 | Etotal =597.703    grad(E)=69.656     E(BOND)=158.479    E(ANGL)=265.003    |
 | E(IMPR)=56.675     E(VDW )=35.845     E(CDIH)=36.579     E(NOE )=45.121     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1038.113        E(kin)=458.798       temperature=572.188    |
 | Etotal =579.315    grad(E)=69.890     E(BOND)=154.413    E(ANGL)=238.612    |
 | E(IMPR)=68.982     E(VDW )=40.236     E(CDIH)=27.239     E(NOE )=49.834     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.953646     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1049.949        E(kin)=458.798       temperature=572.188    |
 | Etotal =591.151    grad(E)=69.908     E(BOND)=154.413    E(ANGL)=238.612    |
 | E(IMPR)=68.982     E(VDW )=52.072     E(CDIH)=27.239     E(NOE )=49.834     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=952.372         E(kin)=440.255       temperature=549.061    |
 | Etotal =512.117    grad(E)=61.991     E(BOND)=128.904    E(ANGL)=224.019    |
 | E(IMPR)=51.565     E(VDW )=35.364     E(CDIH)=29.479     E(NOE )=42.786     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.998293     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=962.583         E(kin)=440.255       temperature=549.061    |
 | Etotal =522.329    grad(E)=62.013     E(BOND)=128.904    E(ANGL)=224.019    |
 | E(IMPR)=51.565     E(VDW )=45.576     E(CDIH)=29.479     E(NOE )=42.786     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=902.144         E(kin)=419.695       temperature=523.420    |
 | Etotal =482.448    grad(E)=58.357     E(BOND)=123.213    E(ANGL)=207.110    |
 | E(IMPR)=50.866     E(VDW )=31.116     E(CDIH)=22.346     E(NOE )=47.798     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04684     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=909.406         E(kin)=419.695       temperature=523.420    |
 | Etotal =489.711    grad(E)=58.364     E(BOND)=123.213    E(ANGL)=207.110    |
 | E(IMPR)=50.866     E(VDW )=38.379     E(CDIH)=22.346     E(NOE )=47.798     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=828.567         E(kin)=368.386       temperature=459.431    |
 | Etotal =460.180    grad(E)=57.347     E(BOND)=113.968    E(ANGL)=183.053    |
 | E(IMPR)=54.349     E(VDW )=39.807     E(CDIH)=14.419     E(NOE )=54.584     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02096     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=837.994         E(kin)=368.386       temperature=459.431    |
 | Etotal =469.608    grad(E)=57.372     E(BOND)=113.968    E(ANGL)=183.053    |
 | E(IMPR)=54.349     E(VDW )=49.235     E(CDIH)=14.419     E(NOE )=54.584     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=755.652         E(kin)=323.683       temperature=403.679    |
 | Etotal =431.970    grad(E)=56.730     E(BOND)=108.159    E(ANGL)=166.133    |
 | E(IMPR)=51.449     E(VDW )=22.503     E(CDIH)=12.978     E(NOE )=70.747     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00920     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=758.790         E(kin)=323.683       temperature=403.679    |
 | Etotal =435.107    grad(E)=56.750     E(BOND)=108.159    E(ANGL)=166.133    |
 | E(IMPR)=51.449     E(VDW )=25.641     E(CDIH)=12.978     E(NOE )=70.747     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=668.814         E(kin)=279.578       temperature=348.674    |
 | Etotal =389.236    grad(E)=54.235     E(BOND)=100.339    E(ANGL)=143.087    |
 | E(IMPR)=44.643     E(VDW )=21.563     E(CDIH)=8.599      E(NOE )=71.005     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996212     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=670.844         E(kin)=279.578       temperature=348.674    |
 | Etotal =391.266    grad(E)=54.230     E(BOND)=100.339    E(ANGL)=143.087    |
 | E(IMPR)=44.643     E(VDW )=23.593     E(CDIH)=8.599      E(NOE )=71.005     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=585.497         E(kin)=240.509       temperature=299.949    |
 | Etotal =344.988    grad(E)=53.144     E(BOND)=79.464     E(ANGL)=125.305    |
 | E(IMPR)=41.573     E(VDW )=24.461     E(CDIH)=16.724     E(NOE )=57.461     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999832     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=588.767         E(kin)=240.509       temperature=299.949    |
 | Etotal =348.258    grad(E)=53.176     E(BOND)=79.464     E(ANGL)=125.305    |
 | E(IMPR)=41.573     E(VDW )=27.731     E(CDIH)=16.724     E(NOE )=57.461     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=505.663         E(kin)=199.208       temperature=248.441    |
 | Etotal =306.456    grad(E)=47.093     E(BOND)=68.701     E(ANGL)=115.101    |
 | E(IMPR)=28.912     E(VDW )=15.405     E(CDIH)=11.179     E(NOE )=67.157     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993762     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=506.230         E(kin)=199.208       temperature=248.441    |
 | Etotal =307.022    grad(E)=47.123     E(BOND)=68.701     E(ANGL)=115.101    |
 | E(IMPR)=28.912     E(VDW )=15.972     E(CDIH)=11.179     E(NOE )=67.157     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=428.080         E(kin)=158.019       temperature=197.073    |
 | Etotal =270.061    grad(E)=43.653     E(BOND)=51.516     E(ANGL)=104.327    |
 | E(IMPR)=22.982     E(VDW )=16.248     E(CDIH)=14.606     E(NOE )=60.381     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.985365     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=427.653         E(kin)=158.019       temperature=197.073    |
 | Etotal =269.634    grad(E)=43.652     E(BOND)=51.516     E(ANGL)=104.327    |
 | E(IMPR)=22.982     E(VDW )=15.821     E(CDIH)=14.606     E(NOE )=60.381     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=349.831         E(kin)=122.640       temperature=152.950    |
 | Etotal =227.190    grad(E)=39.194     E(BOND)=42.727     E(ANGL)=78.184     |
 | E(IMPR)=24.274     E(VDW )=9.985      E(CDIH)=22.611     E(NOE )=49.409     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01967     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=348.572         E(kin)=122.640       temperature=152.950    |
 | Etotal =225.932    grad(E)=39.220     E(BOND)=42.727     E(ANGL)=78.184     |
 | E(IMPR)=24.274     E(VDW )=8.727      E(CDIH)=22.611     E(NOE )=49.409     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=264.542         E(kin)=79.039        temperature=98.573     |
 | Etotal =185.503    grad(E)=34.361     E(BOND)=31.400     E(ANGL)=60.585     |
 | E(IMPR)=16.490     E(VDW )=5.284      E(CDIH)=8.950      E(NOE )=62.795     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.985732     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =133.793    grad(E)=3.268      E(BOND)=5.681      E(ANGL)=23.252     |
 | E(IMPR)=4.727      E(VDW )=29.992     E(CDIH)=8.731      E(NOE )=61.410     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.522    grad(E)=3.144      E(BOND)=5.196      E(ANGL)=21.796     |
 | E(IMPR)=4.500      E(VDW )=26.243     E(CDIH)=9.330      E(NOE )=60.457     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =124.237    grad(E)=1.497      E(BOND)=4.989      E(ANGL)=20.644     |
 | E(IMPR)=3.974      E(VDW )=24.558     E(CDIH)=9.523      E(NOE )=60.549     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.464    grad(E)=0.903      E(BOND)=4.729      E(ANGL)=20.401     |
 | E(IMPR)=3.734      E(VDW )=23.279     E(CDIH)=8.882      E(NOE )=61.440     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.072    grad(E)=1.358      E(BOND)=4.578      E(ANGL)=19.735     |
 | E(IMPR)=3.767      E(VDW )=22.557     E(CDIH)=8.348      E(NOE )=62.086     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.052    grad(E)=0.967      E(BOND)=4.186      E(ANGL)=20.019     |
 | E(IMPR)=3.514      E(VDW )=22.242     E(CDIH)=8.257      E(NOE )=61.834     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.119    grad(E)=1.041      E(BOND)=3.788      E(ANGL)=19.923     |
 | E(IMPR)=3.454      E(VDW )=21.218     E(CDIH)=8.564      E(NOE )=62.171     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.169    grad(E)=1.179      E(BOND)=3.636      E(ANGL)=19.802     |
 | E(IMPR)=3.515      E(VDW )=20.430     E(CDIH)=8.628      E(NOE )=62.158     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.170    grad(E)=1.023      E(BOND)=3.797      E(ANGL)=19.822     |
 | E(IMPR)=3.413      E(VDW )=19.903     E(CDIH)=8.899      E(NOE )=61.338     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.380    grad(E)=0.789      E(BOND)=3.947      E(ANGL)=19.527     |
 | E(IMPR)=3.538      E(VDW )=20.179     E(CDIH)=9.147      E(NOE )=60.042     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.908    grad(E)=0.750      E(BOND)=3.953      E(ANGL)=19.303     |
 | E(IMPR)=3.618      E(VDW )=20.144     E(CDIH)=9.568      E(NOE )=59.322     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.450    grad(E)=0.627      E(BOND)=3.733      E(ANGL)=19.515     |
 | E(IMPR)=3.532      E(VDW )=19.696     E(CDIH)=9.843      E(NOE )=59.130     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.868    grad(E)=0.908      E(BOND)=3.602      E(ANGL)=19.353     |
 | E(IMPR)=3.556      E(VDW )=19.673     E(CDIH)=9.843      E(NOE )=58.840     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.404    grad(E)=0.487      E(BOND)=3.511      E(ANGL)=19.553     |
 | E(IMPR)=3.458      E(VDW )=19.088     E(CDIH)=9.772      E(NOE )=59.021     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.095    grad(E)=0.570      E(BOND)=3.453      E(ANGL)=19.583     |
 | E(IMPR)=3.367      E(VDW )=19.020     E(CDIH)=9.719      E(NOE )=58.951     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.707    grad(E)=0.707      E(BOND)=3.533      E(ANGL)=19.600     |
 | E(IMPR)=3.468      E(VDW )=18.889     E(CDIH)=9.880      E(NOE )=58.337     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.369    grad(E)=0.652      E(BOND)=3.574      E(ANGL)=19.527     |
 | E(IMPR)=3.433      E(VDW )=18.786     E(CDIH)=9.923      E(NOE )=58.125     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.016    grad(E)=0.433      E(BOND)=3.621      E(ANGL)=19.363     |
 | E(IMPR)=3.370      E(VDW )=18.667     E(CDIH)=9.885      E(NOE )=58.109     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.818    grad(E)=0.420      E(BOND)=3.492      E(ANGL)=19.259     |
 | E(IMPR)=3.395      E(VDW )=18.416     E(CDIH)=9.916      E(NOE )=58.339     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.632    grad(E)=0.445      E(BOND)=3.446      E(ANGL)=19.181     |
 | E(IMPR)=3.386      E(VDW )=18.434     E(CDIH)=9.960      E(NOE )=58.225     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.335    grad(E)=0.561      E(BOND)=3.632      E(ANGL)=19.337     |
 | E(IMPR)=3.353      E(VDW )=18.337     E(CDIH)=9.900      E(NOE )=57.776     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.030    grad(E)=0.474      E(BOND)=3.698      E(ANGL)=19.210     |
 | E(IMPR)=3.462      E(VDW )=18.079     E(CDIH)=10.242     E(NOE )=57.339     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.819    grad(E)=0.593      E(BOND)=3.626      E(ANGL)=19.099     |
 | E(IMPR)=3.487      E(VDW )=17.994     E(CDIH)=10.320     E(NOE )=57.294     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.506    grad(E)=0.376      E(BOND)=3.598      E(ANGL)=18.792     |
 | E(IMPR)=3.357      E(VDW )=17.747     E(CDIH)=10.480     E(NOE )=57.533     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.318    grad(E)=0.451      E(BOND)=3.616      E(ANGL)=18.635     |
 | E(IMPR)=3.436      E(VDW )=17.585     E(CDIH)=10.763     E(NOE )=57.283     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.159    grad(E)=0.357      E(BOND)=3.678      E(ANGL)=18.583     |
 | E(IMPR)=3.434      E(VDW )=17.631     E(CDIH)=10.821     E(NOE )=57.012     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.024    grad(E)=0.462      E(BOND)=3.632      E(ANGL)=18.693     |
 | E(IMPR)=3.424      E(VDW )=17.605     E(CDIH)=10.674     E(NOE )=56.997     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.875    grad(E)=0.287      E(BOND)=3.649      E(ANGL)=18.594     |
 | E(IMPR)=3.419      E(VDW )=17.596     E(CDIH)=10.712     E(NOE )=56.905     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.796    grad(E)=0.307      E(BOND)=3.611      E(ANGL)=18.536     |
 | E(IMPR)=3.430      E(VDW )=17.478     E(CDIH)=10.730     E(NOE )=57.013     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.656    grad(E)=0.549      E(BOND)=3.639      E(ANGL)=18.523     |
 | E(IMPR)=3.421      E(VDW )=17.133     E(CDIH)=10.824     E(NOE )=57.116     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.514    grad(E)=0.402      E(BOND)=3.629      E(ANGL)=18.552     |
 | E(IMPR)=3.450      E(VDW )=16.916     E(CDIH)=10.873     E(NOE )=57.095     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.420    grad(E)=0.255      E(BOND)=3.664      E(ANGL)=18.536     |
 | E(IMPR)=3.438      E(VDW )=17.057     E(CDIH)=10.925     E(NOE )=56.800     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.376    grad(E)=0.221      E(BOND)=3.653      E(ANGL)=18.522     |
 | E(IMPR)=3.452      E(VDW )=17.170     E(CDIH)=10.792     E(NOE )=56.787     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.342    grad(E)=0.177      E(BOND)=3.673      E(ANGL)=18.579     |
 | E(IMPR)=3.420      E(VDW )=17.171     E(CDIH)=10.672     E(NOE )=56.825     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.306    grad(E)=0.208      E(BOND)=3.601      E(ANGL)=18.664     |
 | E(IMPR)=3.405      E(VDW )=17.181     E(CDIH)=10.623     E(NOE )=56.832     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.285    grad(E)=0.167      E(BOND)=3.572      E(ANGL)=18.637     |
 | E(IMPR)=3.401      E(VDW )=17.182     E(CDIH)=10.704     E(NOE )=56.788     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.270    grad(E)=0.152      E(BOND)=3.590      E(ANGL)=18.605     |
 | E(IMPR)=3.415      E(VDW )=17.184     E(CDIH)=10.796     E(NOE )=56.680     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.251    grad(E)=0.104      E(BOND)=3.614      E(ANGL)=18.525     |
 | E(IMPR)=3.418      E(VDW )=17.222     E(CDIH)=10.877     E(NOE )=56.595     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.230    grad(E)=0.200      E(BOND)=3.617      E(ANGL)=18.485     |
 | E(IMPR)=3.449      E(VDW )=17.201     E(CDIH)=10.843     E(NOE )=56.635     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.175    grad(E)=0.328      E(BOND)=3.586      E(ANGL)=18.641     |
 | E(IMPR)=3.351      E(VDW )=17.141     E(CDIH)=10.805     E(NOE )=56.651     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.077 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.077  E(NOE)=  41.369

 NOEPRI: RMS diff. =   0.083,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.083,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.831681E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.512  Energy=    0.009 C=    1.000 Equil=  -70.065 Delta=   -5.553
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.255  Energy=    0.034 C=    1.000 Equil=  -31.762 Delta=  -10.507
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.718
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.71838     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.363070E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.497
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.496747     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.392
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.392259     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_90.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_90.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    91.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  507634388.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.31043      0.02877     -0.10959
         ang. mom. [amu A/ps]  :   7426.27549  25846.12901   5925.88753
         kin. ener. [Kcal/mol] :      3.51045
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1546.658        E(kin)=767.129       temperature=956.721    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2015.013        E(kin)=807.679       temperature=1007.292   |
 | Etotal =1207.335   grad(E)=64.766     E(BOND)=290.339    E(ANGL)=353.343    |
 | E(IMPR)=86.974     E(VDW )=11.590     E(CDIH)=142.510    E(NOE )=322.579    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1853.990        E(kin)=818.103       temperature=1020.293   |
 | Etotal =1035.887   grad(E)=57.730     E(BOND)=209.402    E(ANGL)=338.434    |
 | E(IMPR)=114.748    E(VDW )=12.945     E(CDIH)=98.681     E(NOE )=261.677    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1857.573        E(kin)=793.328       temperature=989.395    |
 | Etotal =1064.244   grad(E)=61.994     E(BOND)=243.866    E(ANGL)=418.248    |
 | E(IMPR)=111.714    E(VDW )=15.885     E(CDIH)=93.764     E(NOE )=180.767    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1782.434        E(kin)=826.327       temperature=1030.549   |
 | Etotal =956.108    grad(E)=55.553     E(BOND)=206.542    E(ANGL)=368.728    |
 | E(IMPR)=94.118     E(VDW )=15.828     E(CDIH)=99.651     E(NOE )=171.240    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1811.756        E(kin)=777.430       temperature=969.568    |
 | Etotal =1034.325   grad(E)=59.540     E(BOND)=251.086    E(ANGL)=328.416    |
 | E(IMPR)=124.964    E(VDW )=15.251     E(CDIH)=108.084    E(NOE )=206.525    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1765.387        E(kin)=821.463       temperature=1024.483   |
 | Etotal =943.924    grad(E)=58.419     E(BOND)=224.411    E(ANGL)=314.020    |
 | E(IMPR)=84.742     E(VDW )=16.164     E(CDIH)=103.378    E(NOE )=201.210    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1703.003        E(kin)=793.663       temperature=989.812    |
 | Etotal =909.340    grad(E)=57.300     E(BOND)=201.433    E(ANGL)=342.897    |
 | E(IMPR)=79.305     E(VDW )=16.178     E(CDIH)=94.521     E(NOE )=175.007    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1745.370        E(kin)=833.480       temperature=1039.470   |
 | Etotal =911.891    grad(E)=55.672     E(BOND)=193.215    E(ANGL)=345.239    |
 | E(IMPR)=76.726     E(VDW )=16.410     E(CDIH)=98.753     E(NOE )=181.547    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1722.718        E(kin)=834.872       temperature=1041.207   |
 | Etotal =887.846    grad(E)=57.237     E(BOND)=223.811    E(ANGL)=336.995    |
 | E(IMPR)=73.899     E(VDW )=17.861     E(CDIH)=72.147     E(NOE )=163.133    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1659.575        E(kin)=813.852       temperature=1014.991   |
 | Etotal =845.723    grad(E)=57.960     E(BOND)=197.708    E(ANGL)=320.315    |
 | E(IMPR)=74.180     E(VDW )=21.438     E(CDIH)=72.274     E(NOE )=159.808    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1694.238        E(kin)=786.211       temperature=980.519    |
 | Etotal =908.027    grad(E)=56.547     E(BOND)=213.301    E(ANGL)=329.789    |
 | E(IMPR)=95.177     E(VDW )=22.541     E(CDIH)=75.649     E(NOE )=171.571    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1709.863        E(kin)=825.433       temperature=1029.434   |
 | Etotal =884.431    grad(E)=57.961     E(BOND)=227.943    E(ANGL)=318.938    |
 | E(IMPR)=80.143     E(VDW )=25.307     E(CDIH)=73.434     E(NOE )=158.665    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1711.629        E(kin)=849.332       temperature=1059.240   |
 | Etotal =862.297    grad(E)=57.642     E(BOND)=194.452    E(ANGL)=323.421    |
 | E(IMPR)=74.307     E(VDW )=23.965     E(CDIH)=94.500     E(NOE )=151.652    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1656.356        E(kin)=773.457       temperature=964.612    |
 | Etotal =882.900    grad(E)=58.292     E(BOND)=250.394    E(ANGL)=345.137    |
 | E(IMPR)=76.544     E(VDW )=22.592     E(CDIH)=68.127     E(NOE )=120.106    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1639.237        E(kin)=812.225       temperature=1012.963   |
 | Etotal =827.011    grad(E)=55.024     E(BOND)=206.420    E(ANGL)=342.935    |
 | E(IMPR)=100.084    E(VDW )=22.980     E(CDIH)=99.095     E(NOE )=55.497     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1593.969        E(kin)=883.788       temperature=1102.212   |
 | Etotal =710.180    grad(E)=53.069     E(BOND)=197.466    E(ANGL)=321.217    |
 | E(IMPR)=76.379     E(VDW )=22.534     E(CDIH)=53.207     E(NOE )=39.377     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1544.228        E(kin)=792.487       temperature=988.346    |
 | Etotal =751.741    grad(E)=56.782     E(BOND)=222.765    E(ANGL)=321.835    |
 | E(IMPR)=86.808     E(VDW )=21.167     E(CDIH)=72.218     E(NOE )=26.949     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1561.403        E(kin)=776.659       temperature=968.606    |
 | Etotal =784.744    grad(E)=57.127     E(BOND)=219.471    E(ANGL)=358.770    |
 | E(IMPR)=69.544     E(VDW )=22.539     E(CDIH)=78.615     E(NOE )=35.805     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1549.203        E(kin)=803.843       temperature=1002.508   |
 | Etotal =745.360    grad(E)=57.794     E(BOND)=209.649    E(ANGL)=321.767    |
 | E(IMPR)=100.677    E(VDW )=24.405     E(CDIH)=51.733     E(NOE )=37.127     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1521.995        E(kin)=801.657       temperature=999.782    |
 | Etotal =720.338    grad(E)=56.446     E(BOND)=187.017    E(ANGL)=329.785    |
 | E(IMPR)=83.657     E(VDW )=27.898     E(CDIH)=48.309     E(NOE )=43.673     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1554.578        E(kin)=819.299       temperature=1021.784   |
 | Etotal =735.279    grad(E)=55.777     E(BOND)=225.479    E(ANGL)=292.563    |
 | E(IMPR)=91.741     E(VDW )=34.469     E(CDIH)=48.793     E(NOE )=42.234     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1536.184        E(kin)=753.565       temperature=939.804    |
 | Etotal =782.619    grad(E)=57.647     E(BOND)=208.365    E(ANGL)=366.980    |
 | E(IMPR)=71.442     E(VDW )=36.379     E(CDIH)=54.832     E(NOE )=44.622     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1609.042        E(kin)=821.755       temperature=1024.848   |
 | Etotal =787.287    grad(E)=57.550     E(BOND)=214.662    E(ANGL)=368.039    |
 | E(IMPR)=62.432     E(VDW )=33.814     E(CDIH)=62.805     E(NOE )=45.536     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1617.719        E(kin)=812.607       temperature=1013.438   |
 | Etotal =805.112    grad(E)=56.915     E(BOND)=213.165    E(ANGL)=361.307    |
 | E(IMPR)=90.617     E(VDW )=30.683     E(CDIH)=49.582     E(NOE )=59.759     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1610.564        E(kin)=831.358       temperature=1036.824   |
 | Etotal =779.206    grad(E)=57.104     E(BOND)=187.415    E(ANGL)=400.885    |
 | E(IMPR)=70.514     E(VDW )=29.041     E(CDIH)=44.530     E(NOE )=46.822     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1552.196        E(kin)=806.482       temperature=1005.800   |
 | Etotal =745.714    grad(E)=53.307     E(BOND)=178.265    E(ANGL)=345.122    |
 | E(IMPR)=75.537     E(VDW )=31.078     E(CDIH)=57.997     E(NOE )=57.714     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1557.845        E(kin)=831.500       temperature=1037.001   |
 | Etotal =726.344    grad(E)=55.740     E(BOND)=203.995    E(ANGL)=319.018    |
 | E(IMPR)=70.290     E(VDW )=29.425     E(CDIH)=50.558     E(NOE )=53.058     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1549.601        E(kin)=812.053       temperature=1012.748   |
 | Etotal =737.548    grad(E)=54.316     E(BOND)=179.491    E(ANGL)=358.978    |
 | E(IMPR)=81.854     E(VDW )=29.252     E(CDIH)=37.560     E(NOE )=50.411     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1498.503        E(kin)=809.822       temperature=1009.965   |
 | Etotal =688.681    grad(E)=56.332     E(BOND)=198.468    E(ANGL)=318.177    |
 | E(IMPR)=59.500     E(VDW )=32.837     E(CDIH)=31.506     E(NOE )=48.193     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1568.321        E(kin)=801.304       temperature=999.342    |
 | Etotal =767.017    grad(E)=54.911     E(BOND)=193.322    E(ANGL)=359.478    |
 | E(IMPR)=109.617    E(VDW )=36.071     E(CDIH)=39.750     E(NOE )=28.778     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1559.559        E(kin)=817.664       temperature=1019.746   |
 | Etotal =741.895    grad(E)=57.061     E(BOND)=223.143    E(ANGL)=310.735    |
 | E(IMPR)=93.049     E(VDW )=35.212     E(CDIH)=38.591     E(NOE )=41.166     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1531.764        E(kin)=794.525       temperature=990.887    |
 | Etotal =737.240    grad(E)=56.970     E(BOND)=173.352    E(ANGL)=363.889    |
 | E(IMPR)=85.100     E(VDW )=36.230     E(CDIH)=44.026     E(NOE )=34.643     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1628.583        E(kin)=765.616       temperature=954.834    |
 | Etotal =862.967    grad(E)=59.411     E(BOND)=230.632    E(ANGL)=369.737    |
 | E(IMPR)=111.112    E(VDW )=35.814     E(CDIH)=75.437     E(NOE )=40.234     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1592.196        E(kin)=819.462       temperature=1021.988   |
 | Etotal =772.733    grad(E)=58.092     E(BOND)=213.030    E(ANGL)=353.884    |
 | E(IMPR)=82.465     E(VDW )=34.373     E(CDIH)=70.396     E(NOE )=18.586     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1633.360        E(kin)=828.655       temperature=1033.453   |
 | Etotal =804.704    grad(E)=57.305     E(BOND)=207.685    E(ANGL)=394.481    |
 | E(IMPR)=85.086     E(VDW )=31.031     E(CDIH)=60.737     E(NOE )=25.685     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1633.187        E(kin)=826.615       temperature=1030.908   |
 | Etotal =806.573    grad(E)=55.266     E(BOND)=211.380    E(ANGL)=357.762    |
 | E(IMPR)=86.161     E(VDW )=27.272     E(CDIH)=88.024     E(NOE )=35.973     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1595.016        E(kin)=785.568       temperature=979.717    |
 | Etotal =809.448    grad(E)=58.655     E(BOND)=220.174    E(ANGL)=369.068    |
 | E(IMPR)=72.200     E(VDW )=29.800     E(CDIH)=90.418     E(NOE )=27.787     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1614.173        E(kin)=758.700       temperature=946.209    |
 | Etotal =855.473    grad(E)=60.849     E(BOND)=260.395    E(ANGL)=373.348    |
 | E(IMPR)=93.341     E(VDW )=29.705     E(CDIH)=76.446     E(NOE )=22.237     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1552.636        E(kin)=825.425       temperature=1029.425   |
 | Etotal =727.211    grad(E)=54.642     E(BOND)=198.458    E(ANGL)=342.059    |
 | E(IMPR)=79.619     E(VDW )=31.585     E(CDIH)=52.033     E(NOE )=23.457     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1562.726        E(kin)=770.283       temperature=960.655    |
 | Etotal =792.443    grad(E)=61.825     E(BOND)=250.692    E(ANGL)=328.823    |
 | E(IMPR)=79.944     E(VDW )=35.733     E(CDIH)=72.620     E(NOE )=24.631     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1551.288        E(kin)=802.651       temperature=1001.023   |
 | Etotal =748.636    grad(E)=56.170     E(BOND)=212.487    E(ANGL)=354.329    |
 | E(IMPR)=82.854     E(VDW )=36.404     E(CDIH)=43.624     E(NOE )=18.938     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1566.612        E(kin)=819.925       temperature=1022.565   |
 | Etotal =746.687    grad(E)=56.471     E(BOND)=206.267    E(ANGL)=330.768    |
 | E(IMPR)=82.417     E(VDW )=37.258     E(CDIH)=41.911     E(NOE )=48.066     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1554.277        E(kin)=804.309       temperature=1003.090   |
 | Etotal =749.967    grad(E)=55.456     E(BOND)=210.468    E(ANGL)=362.238    |
 | E(IMPR)=67.037     E(VDW )=41.152     E(CDIH)=43.247     E(NOE )=25.824     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1574.065        E(kin)=814.068       temperature=1015.261   |
 | Etotal =759.997    grad(E)=57.071     E(BOND)=225.178    E(ANGL)=325.284    |
 | E(IMPR)=77.067     E(VDW )=48.202     E(CDIH)=45.797     E(NOE )=38.469     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1674.620        E(kin)=817.721       temperature=1019.817   |
 | Etotal =856.899    grad(E)=61.372     E(BOND)=213.265    E(ANGL)=415.792    |
 | E(IMPR)=94.918     E(VDW )=48.136     E(CDIH)=45.457     E(NOE )=39.331     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1662.073        E(kin)=800.795       temperature=998.708    |
 | Etotal =861.278    grad(E)=59.219     E(BOND)=235.528    E(ANGL)=406.020    |
 | E(IMPR)=72.820     E(VDW )=49.615     E(CDIH)=55.214     E(NOE )=42.081     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1617.897        E(kin)=777.267       temperature=969.364    |
 | Etotal =840.631    grad(E)=62.764     E(BOND)=233.655    E(ANGL)=398.446    |
 | E(IMPR)=74.899     E(VDW )=47.930     E(CDIH)=43.852     E(NOE )=41.849     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1616.953        E(kin)=821.803       temperature=1024.907   |
 | Etotal =795.150    grad(E)=58.072     E(BOND)=217.221    E(ANGL)=348.107    |
 | E(IMPR)=99.192     E(VDW )=50.242     E(CDIH)=46.928     E(NOE )=33.459     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1594.643        E(kin)=784.123       temperature=977.915    |
 | Etotal =810.520    grad(E)=59.255     E(BOND)=214.301    E(ANGL)=371.457    |
 | E(IMPR)=78.207     E(VDW )=48.086     E(CDIH)=61.979     E(NOE )=36.489     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1579.560        E(kin)=792.546       temperature=988.420    |
 | Etotal =787.014    grad(E)=58.716     E(BOND)=238.923    E(ANGL)=325.319    |
 | E(IMPR)=89.216     E(VDW )=43.830     E(CDIH)=60.091     E(NOE )=29.634     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1576.069        E(kin)=796.686       temperature=993.583    |
 | Etotal =779.383    grad(E)=59.143     E(BOND)=231.462    E(ANGL)=369.683    |
 | E(IMPR)=71.217     E(VDW )=37.264     E(CDIH)=43.279     E(NOE )=26.479     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1555.579        E(kin)=786.444       temperature=980.810    |
 | Etotal =769.135    grad(E)=59.531     E(BOND)=244.359    E(ANGL)=346.427    |
 | E(IMPR)=79.824     E(VDW )=31.010     E(CDIH)=44.406     E(NOE )=23.109     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1499.437        E(kin)=747.731       temperature=932.529    |
 | Etotal =751.706    grad(E)=60.292     E(BOND)=235.068    E(ANGL)=358.135    |
 | E(IMPR)=80.006     E(VDW )=27.614     E(CDIH)=37.140     E(NOE )=13.743     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1532.678        E(kin)=788.330       temperature=983.161    |
 | Etotal =744.349    grad(E)=61.160     E(BOND)=245.424    E(ANGL)=328.626    |
 | E(IMPR)=83.279     E(VDW )=27.023     E(CDIH)=41.858     E(NOE )=18.139     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1549.764        E(kin)=782.400       temperature=975.766    |
 | Etotal =767.364    grad(E)=61.408     E(BOND)=239.993    E(ANGL)=364.718    |
 | E(IMPR)=73.982     E(VDW )=25.296     E(CDIH)=44.778     E(NOE )=18.598     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1582.510        E(kin)=776.750       temperature=968.720    |
 | Etotal =805.760    grad(E)=58.984     E(BOND)=238.424    E(ANGL)=398.958    |
 | E(IMPR)=81.494     E(VDW )=23.247     E(CDIH)=32.255     E(NOE )=31.383     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1525.024        E(kin)=816.145       temperature=1017.851   |
 | Etotal =708.879    grad(E)=61.923     E(BOND)=227.618    E(ANGL)=335.448    |
 | E(IMPR)=63.786     E(VDW )=19.948     E(CDIH)=43.878     E(NOE )=18.202     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1548.361        E(kin)=753.703       temperature=939.977    |
 | Etotal =794.658    grad(E)=63.640     E(BOND)=277.984    E(ANGL)=343.620    |
 | E(IMPR)=74.933     E(VDW )=20.665     E(CDIH)=63.280     E(NOE )=14.175     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1558.070        E(kin)=789.118       temperature=984.144    |
 | Etotal =768.952    grad(E)=61.593     E(BOND)=225.686    E(ANGL)=366.445    |
 | E(IMPR)=80.278     E(VDW )=21.409     E(CDIH)=61.754     E(NOE )=13.380     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1555.514        E(kin)=803.747       temperature=1002.389   |
 | Etotal =751.766    grad(E)=60.878     E(BOND)=207.848    E(ANGL)=358.265    |
 | E(IMPR)=98.479     E(VDW )=23.667     E(CDIH)=43.893     E(NOE )=19.615     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1539.895        E(kin)=813.043       temperature=1013.982   |
 | Etotal =726.852    grad(E)=59.185     E(BOND)=236.828    E(ANGL)=323.034    |
 | E(IMPR)=86.046     E(VDW )=23.128     E(CDIH)=39.142     E(NOE )=18.674     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1534.207        E(kin)=824.406       temperature=1028.154   |
 | Etotal =709.801    grad(E)=58.744     E(BOND)=238.176    E(ANGL)=282.504    |
 | E(IMPR)=102.507    E(VDW )=24.937     E(CDIH)=39.095     E(NOE )=22.583     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1588.759        E(kin)=797.172       temperature=994.189    |
 | Etotal =791.586    grad(E)=62.343     E(BOND)=251.524    E(ANGL)=357.542    |
 | E(IMPR)=83.955     E(VDW )=25.571     E(CDIH)=44.827     E(NOE )=28.167     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1627.171        E(kin)=778.916       temperature=971.421    |
 | Etotal =848.254    grad(E)=62.869     E(BOND)=243.473    E(ANGL)=378.863    |
 | E(IMPR)=115.938    E(VDW )=27.841     E(CDIH)=57.437     E(NOE )=24.703     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1653.424        E(kin)=781.192       temperature=974.259    |
 | Etotal =872.232    grad(E)=63.897     E(BOND)=250.892    E(ANGL)=386.441    |
 | E(IMPR)=93.227     E(VDW )=27.624     E(CDIH)=68.756     E(NOE )=45.292     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1628.016        E(kin)=803.593       temperature=1002.197   |
 | Etotal =824.423    grad(E)=63.573     E(BOND)=237.957    E(ANGL)=370.067    |
 | E(IMPR)=71.099     E(VDW )=26.111     E(CDIH)=58.951     E(NOE )=60.238     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1599.781        E(kin)=806.382       temperature=1005.676   |
 | Etotal =793.398    grad(E)=60.902     E(BOND)=247.291    E(ANGL)=340.704    |
 | E(IMPR)=76.307     E(VDW )=25.651     E(CDIH)=52.723     E(NOE )=50.722     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1586.107        E(kin)=727.727       temperature=907.581    |
 | Etotal =858.380    grad(E)=68.396     E(BOND)=273.311    E(ANGL)=383.487    |
 | E(IMPR)=94.733     E(VDW )=26.836     E(CDIH)=43.660     E(NOE )=36.353     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1596.011        E(kin)=815.120       temperature=1016.573   |
 | Etotal =780.891    grad(E)=61.623     E(BOND)=272.892    E(ANGL)=333.674    |
 | E(IMPR)=78.343     E(VDW )=27.768     E(CDIH)=39.798     E(NOE )=28.416     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1554.760        E(kin)=800.853       temperature=998.779    |
 | Etotal =753.907    grad(E)=63.848     E(BOND)=253.017    E(ANGL)=329.799    |
 | E(IMPR)=67.164     E(VDW )=27.539     E(CDIH)=55.388     E(NOE )=21.001     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1566.908        E(kin)=791.902       temperature=987.617    |
 | Etotal =775.005    grad(E)=65.418     E(BOND)=246.358    E(ANGL)=352.569    |
 | E(IMPR)=65.059     E(VDW )=24.970     E(CDIH)=55.338     E(NOE )=30.712     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1596.064        E(kin)=803.428       temperature=1001.990   |
 | Etotal =792.637    grad(E)=64.778     E(BOND)=256.946    E(ANGL)=335.926    |
 | E(IMPR)=96.272     E(VDW )=24.109     E(CDIH)=55.857     E(NOE )=23.527     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1585.230        E(kin)=775.010       temperature=966.549    |
 | Etotal =810.220    grad(E)=67.255     E(BOND)=254.368    E(ANGL)=375.223    |
 | E(IMPR)=86.385     E(VDW )=22.171     E(CDIH)=59.617     E(NOE )=12.456     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1578.736        E(kin)=798.750       temperature=996.156    |
 | Etotal =779.986    grad(E)=63.219     E(BOND)=253.788    E(ANGL)=323.086    |
 | E(IMPR)=92.182     E(VDW )=19.626     E(CDIH)=69.011     E(NOE )=22.293     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1609.033        E(kin)=819.843       temperature=1022.463   |
 | Etotal =789.189    grad(E)=65.097     E(BOND)=258.133    E(ANGL)=344.405    |
 | E(IMPR)=85.643     E(VDW )=19.045     E(CDIH)=64.848     E(NOE )=17.115     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1599.944        E(kin)=805.861       temperature=1005.025   |
 | Etotal =794.083    grad(E)=65.462     E(BOND)=263.070    E(ANGL)=333.187    |
 | E(IMPR)=93.471     E(VDW )=19.565     E(CDIH)=60.225     E(NOE )=24.565     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1583.782        E(kin)=820.354       temperature=1023.100   |
 | Etotal =763.428    grad(E)=65.216     E(BOND)=240.390    E(ANGL)=345.612    |
 | E(IMPR)=73.613     E(VDW )=19.849     E(CDIH)=57.341     E(NOE )=26.622     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1567.015        E(kin)=821.962       temperature=1025.105   |
 | Etotal =745.053    grad(E)=62.253     E(BOND)=241.516    E(ANGL)=347.202    |
 | E(IMPR)=76.720     E(VDW )=19.873     E(CDIH)=41.619     E(NOE )=18.122     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1606.698        E(kin)=828.187       temperature=1032.869   |
 | Etotal =778.511    grad(E)=66.148     E(BOND)=265.442    E(ANGL)=343.505    |
 | E(IMPR)=82.150     E(VDW )=19.213     E(CDIH)=56.684     E(NOE )=11.516     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1575.951        E(kin)=769.024       temperature=959.085    |
 | Etotal =806.926    grad(E)=64.716     E(BOND)=248.509    E(ANGL)=355.736    |
 | E(IMPR)=101.776    E(VDW )=16.823     E(CDIH)=50.680     E(NOE )=33.403     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1569.985        E(kin)=824.396       temperature=1028.141   |
 | Etotal =745.589    grad(E)=64.568     E(BOND)=255.776    E(ANGL)=312.754    |
 | E(IMPR)=93.014     E(VDW )=17.572     E(CDIH)=42.058     E(NOE )=24.415     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1561.920        E(kin)=804.765       temperature=1003.658   |
 | Etotal =757.155    grad(E)=64.238     E(BOND)=243.166    E(ANGL)=362.580    |
 | E(IMPR)=57.183     E(VDW )=21.127     E(CDIH)=43.587     E(NOE )=29.512     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1594.182        E(kin)=816.149       temperature=1017.857   |
 | Etotal =778.033    grad(E)=63.776     E(BOND)=239.386    E(ANGL)=350.754    |
 | E(IMPR)=64.879     E(VDW )=24.270     E(CDIH)=58.077     E(NOE )=40.667     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1590.133        E(kin)=813.618       temperature=1014.699   |
 | Etotal =776.516    grad(E)=62.769     E(BOND)=237.016    E(ANGL)=350.545    |
 | E(IMPR)=89.196     E(VDW )=25.172     E(CDIH)=51.120     E(NOE )=23.466     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1643.120        E(kin)=770.884       temperature=961.404    |
 | Etotal =872.235    grad(E)=66.428     E(BOND)=270.153    E(ANGL)=370.979    |
 | E(IMPR)=99.573     E(VDW )=26.913     E(CDIH)=62.842     E(NOE )=41.776     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1662.604        E(kin)=806.367       temperature=1005.656   |
 | Etotal =856.237    grad(E)=67.359     E(BOND)=303.845    E(ANGL)=347.120    |
 | E(IMPR)=70.090     E(VDW )=26.234     E(CDIH)=68.879     E(NOE )=40.069     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1640.499        E(kin)=780.658       temperature=973.593    |
 | Etotal =859.841    grad(E)=64.986     E(BOND)=280.833    E(ANGL)=376.029    |
 | E(IMPR)=88.246     E(VDW )=23.977     E(CDIH)=58.396     E(NOE )=32.359     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1637.493        E(kin)=800.012       temperature=997.731    |
 | Etotal =837.480    grad(E)=66.913     E(BOND)=260.133    E(ANGL)=405.352    |
 | E(IMPR)=70.826     E(VDW )=20.519     E(CDIH)=57.196     E(NOE )=23.454     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1633.243        E(kin)=796.719       temperature=993.624    |
 | Etotal =836.524    grad(E)=64.817     E(BOND)=250.106    E(ANGL)=379.808    |
 | E(IMPR)=77.910     E(VDW )=21.227     E(CDIH)=53.559     E(NOE )=53.914     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1632.020        E(kin)=821.495       temperature=1024.523   |
 | Etotal =810.525    grad(E)=62.642     E(BOND)=245.594    E(ANGL)=365.650    |
 | E(IMPR)=80.412     E(VDW )=23.341     E(CDIH)=58.029     E(NOE )=37.500     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1620.712        E(kin)=799.720       temperature=997.366    |
 | Etotal =820.992    grad(E)=67.701     E(BOND)=287.229    E(ANGL)=362.199    |
 | E(IMPR)=70.787     E(VDW )=25.212     E(CDIH)=50.287     E(NOE )=25.277     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1628.301        E(kin)=801.559       temperature=999.660    |
 | Etotal =826.742    grad(E)=66.526     E(BOND)=251.107    E(ANGL)=397.916    |
 | E(IMPR)=88.598     E(VDW )=27.092     E(CDIH)=47.433     E(NOE )=14.596     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1660.220        E(kin)=801.505       temperature=999.593    |
 | Etotal =858.715    grad(E)=67.247     E(BOND)=303.189    E(ANGL)=353.414    |
 | E(IMPR)=103.491    E(VDW )=31.537     E(CDIH)=41.270     E(NOE )=25.815     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1641.380        E(kin)=792.018       temperature=987.760    |
 | Etotal =849.362    grad(E)=66.249     E(BOND)=268.204    E(ANGL)=378.669    |
 | E(IMPR)=91.510     E(VDW )=33.366     E(CDIH)=43.055     E(NOE )=34.559     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1614.344        E(kin)=827.838       temperature=1032.433   |
 | Etotal =786.506    grad(E)=63.812     E(BOND)=251.873    E(ANGL)=341.662    |
 | E(IMPR)=96.652     E(VDW )=32.613     E(CDIH)=41.573     E(NOE )=22.134     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1637.863        E(kin)=839.058       temperature=1046.426   |
 | Etotal =798.805    grad(E)=63.932     E(BOND)=236.448    E(ANGL)=384.180    |
 | E(IMPR)=79.459     E(VDW )=32.337     E(CDIH)=36.333     E(NOE )=30.049     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1621.444        E(kin)=812.439       temperature=1013.228   |
 | Etotal =809.005    grad(E)=66.508     E(BOND)=247.679    E(ANGL)=372.940    |
 | E(IMPR)=91.572     E(VDW )=33.812     E(CDIH)=44.276     E(NOE )=18.727     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1662.682        E(kin)=784.647       temperature=978.569    |
 | Etotal =878.034    grad(E)=63.669     E(BOND)=285.376    E(ANGL)=377.535    |
 | E(IMPR)=98.141     E(VDW )=38.756     E(CDIH)=46.627     E(NOE )=31.598     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1657.404        E(kin)=847.865       temperature=1057.410   |
 | Etotal =809.539    grad(E)=62.601     E(BOND)=235.859    E(ANGL)=396.582    |
 | E(IMPR)=81.791     E(VDW )=40.949     E(CDIH)=38.625     E(NOE )=15.733     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1655.124        E(kin)=815.660       temperature=1017.246   |
 | Etotal =839.464    grad(E)=66.810     E(BOND)=273.564    E(ANGL)=369.876    |
 | E(IMPR)=88.181     E(VDW )=39.200     E(CDIH)=59.331     E(NOE )=9.312      |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1611.526        E(kin)=796.547       temperature=993.409    |
 | Etotal =814.980    grad(E)=65.860     E(BOND)=261.494    E(ANGL)=373.399    |
 | E(IMPR)=80.825     E(VDW )=34.017     E(CDIH)=44.220     E(NOE )=21.024     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1597.375        E(kin)=751.259       temperature=936.928    |
 | Etotal =846.116    grad(E)=67.387     E(BOND)=240.957    E(ANGL)=430.509    |
 | E(IMPR)=92.897     E(VDW )=28.653     E(CDIH)=32.490     E(NOE )=20.610     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1600.852        E(kin)=791.600       temperature=987.240    |
 | Etotal =809.252    grad(E)=60.833     E(BOND)=230.685    E(ANGL)=388.136    |
 | E(IMPR)=107.766    E(VDW )=25.669     E(CDIH)=41.100     E(NOE )=15.897     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1630.416        E(kin)=793.335       temperature=989.403    |
 | Etotal =837.081    grad(E)=66.954     E(BOND)=243.718    E(ANGL)=430.233    |
 | E(IMPR)=76.233     E(VDW )=24.259     E(CDIH)=40.196     E(NOE )=22.442     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1660.230        E(kin)=810.455       temperature=1010.755   |
 | Etotal =849.775    grad(E)=66.953     E(BOND)=231.057    E(ANGL)=413.012    |
 | E(IMPR)=121.519    E(VDW )=23.526     E(CDIH)=33.943     E(NOE )=26.717     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1617.309        E(kin)=800.763       temperature=998.667    |
 | Etotal =816.546    grad(E)=67.827     E(BOND)=275.839    E(ANGL)=360.269    |
 | E(IMPR)=90.427     E(VDW )=21.694     E(CDIH)=43.414     E(NOE )=24.904     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1568.113        E(kin)=781.263       temperature=974.349    |
 | Etotal =786.850    grad(E)=64.563     E(BOND)=258.712    E(ANGL)=372.866    |
 | E(IMPR)=71.875     E(VDW )=21.851     E(CDIH)=45.251     E(NOE )=16.295     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1584.180        E(kin)=798.503       temperature=995.849    |
 | Etotal =785.677    grad(E)=65.506     E(BOND)=262.364    E(ANGL)=331.863    |
 | E(IMPR)=94.378     E(VDW )=24.420     E(CDIH)=43.970     E(NOE )=28.683     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1595.881        E(kin)=854.095       temperature=1065.180   |
 | Etotal =741.786    grad(E)=64.759     E(BOND)=246.540    E(ANGL)=328.316    |
 | E(IMPR)=72.804     E(VDW )=26.488     E(CDIH)=44.103     E(NOE )=23.535     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1617.619        E(kin)=770.143       temperature=960.480    |
 | Etotal =847.476    grad(E)=67.396     E(BOND)=247.610    E(ANGL)=413.816    |
 | E(IMPR)=70.068     E(VDW )=29.791     E(CDIH)=63.558     E(NOE )=22.633     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1665.809        E(kin)=789.108       temperature=984.132    |
 | Etotal =876.701    grad(E)=68.073     E(BOND)=279.278    E(ANGL)=412.246    |
 | E(IMPR)=77.065     E(VDW )=30.290     E(CDIH)=52.384     E(NOE )=25.438     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1628.212        E(kin)=813.494       temperature=1014.545   |
 | Etotal =814.718    grad(E)=67.913     E(BOND)=315.593    E(ANGL)=320.246    |
 | E(IMPR)=95.826     E(VDW )=25.936     E(CDIH)=43.273     E(NOE )=13.844     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1629.222        E(kin)=787.629       temperature=982.287    |
 | Etotal =841.594    grad(E)=66.386     E(BOND)=271.549    E(ANGL)=388.604    |
 | E(IMPR)=91.897     E(VDW )=23.158     E(CDIH)=48.865     E(NOE )=17.521     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1614.499        E(kin)=825.996       temperature=1030.136   |
 | Etotal =788.503    grad(E)=65.153     E(BOND)=257.506    E(ANGL)=362.282    |
 | E(IMPR)=80.954     E(VDW )=23.164     E(CDIH)=43.894     E(NOE )=20.703     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1624.415        E(kin)=798.497       temperature=995.841    |
 | Etotal =825.918    grad(E)=65.620     E(BOND)=264.657    E(ANGL)=369.769    |
 | E(IMPR)=91.593     E(VDW )=24.580     E(CDIH)=56.916     E(NOE )=18.401     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1606.578        E(kin)=806.588       temperature=1005.931   |
 | Etotal =799.990    grad(E)=67.235     E(BOND)=273.767    E(ANGL)=347.087    |
 | E(IMPR)=75.320     E(VDW )=24.940     E(CDIH)=50.163     E(NOE )=28.712     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1648.406        E(kin)=772.463       temperature=963.373    |
 | Etotal =875.943    grad(E)=64.537     E(BOND)=243.673    E(ANGL)=439.157    |
 | E(IMPR)=85.450     E(VDW )=27.331     E(CDIH)=44.431     E(NOE )=35.900     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1640.871        E(kin)=801.654       temperature=999.779    |
 | Etotal =839.217    grad(E)=66.291     E(BOND)=273.285    E(ANGL)=390.481    |
 | E(IMPR)=87.138     E(VDW )=26.305     E(CDIH)=43.018     E(NOE )=18.989     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1661.079        E(kin)=824.479       temperature=1028.245   |
 | Etotal =836.600    grad(E)=64.249     E(BOND)=272.770    E(ANGL)=382.420    |
 | E(IMPR)=91.084     E(VDW )=27.107     E(CDIH)=43.267     E(NOE )=19.952     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1621.036        E(kin)=815.800       temperature=1017.421   |
 | Etotal =805.236    grad(E)=64.490     E(BOND)=244.112    E(ANGL)=380.900    |
 | E(IMPR)=89.443     E(VDW )=24.825     E(CDIH)=40.416     E(NOE )=25.540     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1570.609        E(kin)=803.614       temperature=1002.222   |
 | Etotal =766.995    grad(E)=63.048     E(BOND)=236.525    E(ANGL)=348.025    |
 | E(IMPR)=89.265     E(VDW )=22.725     E(CDIH)=53.540     E(NOE )=16.914     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1594.752        E(kin)=798.390       temperature=995.708    |
 | Etotal =796.363    grad(E)=64.668     E(BOND)=259.253    E(ANGL)=377.016    |
 | E(IMPR)=72.011     E(VDW )=21.915     E(CDIH)=49.058     E(NOE )=17.110     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1606.641        E(kin)=772.295       temperature=963.164    |
 | Etotal =834.346    grad(E)=67.559     E(BOND)=260.713    E(ANGL)=406.161    |
 | E(IMPR)=83.862     E(VDW )=21.787     E(CDIH)=39.390     E(NOE )=22.433     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1607.574        E(kin)=787.436       temperature=982.047    |
 | Etotal =820.138    grad(E)=64.970     E(BOND)=275.286    E(ANGL)=373.503    |
 | E(IMPR)=79.096     E(VDW )=22.253     E(CDIH)=44.275     E(NOE )=25.724     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1592.272        E(kin)=794.742       temperature=991.158    |
 | Etotal =797.530    grad(E)=64.916     E(BOND)=241.057    E(ANGL)=342.317    |
 | E(IMPR)=107.309    E(VDW )=22.818     E(CDIH)=58.117     E(NOE )=25.911     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1620.103        E(kin)=803.944       temperature=1002.634   |
 | Etotal =816.160    grad(E)=67.349     E(BOND)=253.912    E(ANGL)=384.269    |
 | E(IMPR)=82.878     E(VDW )=25.313     E(CDIH)=49.413     E(NOE )=20.375     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1596.010        E(kin)=769.376       temperature=959.523    |
 | Etotal =826.634    grad(E)=68.106     E(BOND)=288.317    E(ANGL)=368.162    |
 | E(IMPR)=77.399     E(VDW )=25.910     E(CDIH)=38.825     E(NOE )=28.022     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1644.032        E(kin)=757.729       temperature=944.998    |
 | Etotal =886.303    grad(E)=68.330     E(BOND)=270.268    E(ANGL)=450.471    |
 | E(IMPR)=74.904     E(VDW )=26.809     E(CDIH)=39.915     E(NOE )=23.936     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1619.802        E(kin)=785.900       temperature=980.131    |
 | Etotal =833.903    grad(E)=63.387     E(BOND)=273.106    E(ANGL)=378.265    |
 | E(IMPR)=78.130     E(VDW )=25.577     E(CDIH)=45.075     E(NOE )=33.749     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1619.174        E(kin)=825.236       temperature=1029.188   |
 | Etotal =793.938    grad(E)=65.834     E(BOND)=242.959    E(ANGL)=356.360    |
 | E(IMPR)=94.128     E(VDW )=24.422     E(CDIH)=47.439     E(NOE )=28.630     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1642.657        E(kin)=838.832       temperature=1046.145   |
 | Etotal =803.826    grad(E)=62.283     E(BOND)=246.114    E(ANGL)=349.038    |
 | E(IMPR)=97.103     E(VDW )=22.842     E(CDIH)=52.589     E(NOE )=36.139     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1641.469        E(kin)=836.898       temperature=1043.733   |
 | Etotal =804.571    grad(E)=67.721     E(BOND)=285.208    E(ANGL)=357.037    |
 | E(IMPR)=72.615     E(VDW )=22.900     E(CDIH)=44.542     E(NOE )=22.269     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1639.182        E(kin)=817.368       temperature=1019.376   |
 | Etotal =821.814    grad(E)=65.531     E(BOND)=239.672    E(ANGL)=396.650    |
 | E(IMPR)=83.838     E(VDW )=22.076     E(CDIH)=50.722     E(NOE )=28.857     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1630.723        E(kin)=816.258       temperature=1017.992   |
 | Etotal =814.465    grad(E)=64.667     E(BOND)=259.956    E(ANGL)=367.496    |
 | E(IMPR)=86.655     E(VDW )=20.377     E(CDIH)=50.571     E(NOE )=29.410     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1637.922        E(kin)=793.149       temperature=989.171    |
 | Etotal =844.774    grad(E)=65.548     E(BOND)=276.653    E(ANGL)=371.816    |
 | E(IMPR)=105.711    E(VDW )=20.005     E(CDIH)=52.963     E(NOE )=17.625     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1640.217        E(kin)=854.356       temperature=1065.505   |
 | Etotal =785.861    grad(E)=62.627     E(BOND)=233.935    E(ANGL)=343.880    |
 | E(IMPR)=120.113    E(VDW )=18.657     E(CDIH)=51.040     E(NOE )=18.235     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1633.856        E(kin)=809.289       temperature=1009.300   |
 | Etotal =824.568    grad(E)=64.329     E(BOND)=261.062    E(ANGL)=393.660    |
 | E(IMPR)=76.234     E(VDW )=15.899     E(CDIH)=44.782     E(NOE )=32.931     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1609.676        E(kin)=784.522       temperature=978.413    |
 | Etotal =825.154    grad(E)=65.924     E(BOND)=276.620    E(ANGL)=393.120    |
 | E(IMPR)=70.420     E(VDW )=17.661     E(CDIH)=44.728     E(NOE )=22.604     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1622.498        E(kin)=755.637       temperature=942.389    |
 | Etotal =866.861    grad(E)=69.454     E(BOND)=317.055    E(ANGL)=387.855    |
 | E(IMPR)=77.396     E(VDW )=16.093     E(CDIH)=35.891     E(NOE )=32.571     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1614.873        E(kin)=807.031       temperature=1006.484   |
 | Etotal =807.842    grad(E)=66.611     E(BOND)=269.193    E(ANGL)=379.463    |
 | E(IMPR)=76.859     E(VDW )=18.746     E(CDIH)=34.294     E(NOE )=29.288     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1594.505        E(kin)=804.540       temperature=1003.378   |
 | Etotal =789.965    grad(E)=67.306     E(BOND)=273.023    E(ANGL)=373.494    |
 | E(IMPR)=54.825     E(VDW )=19.033     E(CDIH)=45.128     E(NOE )=24.462     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1583.471        E(kin)=783.089       temperature=976.625    |
 | Etotal =800.382    grad(E)=66.961     E(BOND)=296.070    E(ANGL)=340.042    |
 | E(IMPR)=80.105     E(VDW )=19.118     E(CDIH)=49.768     E(NOE )=15.278     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1608.484        E(kin)=799.334       temperature=996.885    |
 | Etotal =809.151    grad(E)=66.009     E(BOND)=272.505    E(ANGL)=365.082    |
 | E(IMPR)=83.145     E(VDW )=18.987     E(CDIH)=48.110     E(NOE )=21.323     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1609.344        E(kin)=816.202       temperature=1017.922   |
 | Etotal =793.142    grad(E)=65.530     E(BOND)=269.185    E(ANGL)=376.486    |
 | E(IMPR)=64.645     E(VDW )=17.687     E(CDIH)=41.464     E(NOE )=23.675     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1583.620        E(kin)=772.738       temperature=963.716    |
 | Etotal =810.882    grad(E)=66.887     E(BOND)=290.877    E(ANGL)=372.668    |
 | E(IMPR)=76.058     E(VDW )=18.638     E(CDIH)=34.128     E(NOE )=18.513     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1582.547        E(kin)=832.139       temperature=1037.798   |
 | Etotal =750.408    grad(E)=65.209     E(BOND)=280.424    E(ANGL)=325.580    |
 | E(IMPR)=70.200     E(VDW )=18.261     E(CDIH)=40.856     E(NOE )=15.086     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1607.924        E(kin)=787.921       temperature=982.651    |
 | Etotal =820.004    grad(E)=66.194     E(BOND)=246.202    E(ANGL)=415.468    |
 | E(IMPR)=66.789     E(VDW )=19.912     E(CDIH)=45.257     E(NOE )=26.375     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1620.290        E(kin)=785.641       temperature=979.808    |
 | Etotal =834.649    grad(E)=67.314     E(BOND)=284.661    E(ANGL)=382.758    |
 | E(IMPR)=74.559     E(VDW )=22.486     E(CDIH)=44.238     E(NOE )=25.947     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1625.025        E(kin)=772.256       temperature=963.115    |
 | Etotal =852.769    grad(E)=67.265     E(BOND)=302.332    E(ANGL)=364.860    |
 | E(IMPR)=81.500     E(VDW )=25.415     E(CDIH)=45.905     E(NOE )=32.756     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1603.085        E(kin)=789.888       temperature=985.105    |
 | Etotal =813.196    grad(E)=67.618     E(BOND)=285.791    E(ANGL)=371.241    |
 | E(IMPR)=65.099     E(VDW )=28.861     E(CDIH)=44.517     E(NOE )=17.688     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1612.667        E(kin)=803.889       temperature=1002.566   |
 | Etotal =808.778    grad(E)=65.169     E(BOND)=251.045    E(ANGL)=384.480    |
 | E(IMPR)=77.739     E(VDW )=29.958     E(CDIH)=42.639     E(NOE )=22.917     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1613.286        E(kin)=777.737       temperature=969.951    |
 | Etotal =835.549    grad(E)=67.536     E(BOND)=297.708    E(ANGL)=344.626    |
 | E(IMPR)=96.278     E(VDW )=29.129     E(CDIH)=41.954     E(NOE )=25.854     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1580.209        E(kin)=787.636       temperature=982.297    |
 | Etotal =792.573    grad(E)=66.062     E(BOND)=279.606    E(ANGL)=332.737    |
 | E(IMPR)=92.897     E(VDW )=27.045     E(CDIH)=47.214     E(NOE )=13.073     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1617.462        E(kin)=770.755       temperature=961.243    |
 | Etotal =846.707    grad(E)=68.242     E(BOND)=294.332    E(ANGL)=389.149    |
 | E(IMPR)=77.813     E(VDW )=26.539     E(CDIH)=47.902     E(NOE )=10.973     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1611.642        E(kin)=801.558       temperature=999.659    |
 | Etotal =810.083    grad(E)=67.486     E(BOND)=297.921    E(ANGL)=344.262    |
 | E(IMPR)=79.451     E(VDW )=24.701     E(CDIH)=41.163     E(NOE )=22.585     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1592.713        E(kin)=823.893       temperature=1027.514   |
 | Etotal =768.819    grad(E)=63.554     E(BOND)=243.121    E(ANGL)=370.844    |
 | E(IMPR)=65.371     E(VDW )=21.792     E(CDIH)=49.173     E(NOE )=18.517     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1588.574        E(kin)=831.290       temperature=1036.738   |
 | Etotal =757.284    grad(E)=63.614     E(BOND)=239.265    E(ANGL)=354.669    |
 | E(IMPR)=75.756     E(VDW )=21.664     E(CDIH)=42.717     E(NOE )=23.213     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1616.293        E(kin)=809.259       temperature=1009.263   |
 | Etotal =807.034    grad(E)=64.417     E(BOND)=292.989    E(ANGL)=345.745    |
 | E(IMPR)=76.293     E(VDW )=20.743     E(CDIH)=38.454     E(NOE )=32.810     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1643.328        E(kin)=770.133       temperature=960.468    |
 | Etotal =873.195    grad(E)=67.760     E(BOND)=308.725    E(ANGL)=369.901    |
 | E(IMPR)=103.952    E(VDW )=19.580     E(CDIH)=35.268     E(NOE )=35.769     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1620.798        E(kin)=776.715       temperature=968.676    |
 | Etotal =844.084    grad(E)=69.492     E(BOND)=303.992    E(ANGL)=363.593    |
 | E(IMPR)=84.260     E(VDW )=21.224     E(CDIH)=37.474     E(NOE )=33.540     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1602.494        E(kin)=756.088       temperature=942.951    |
 | Etotal =846.406    grad(E)=69.203     E(BOND)=311.175    E(ANGL)=370.594    |
 | E(IMPR)=71.099     E(VDW )=22.876     E(CDIH)=44.368     E(NOE )=26.294     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1622.028        E(kin)=816.344       temperature=1018.099   |
 | Etotal =805.684    grad(E)=65.078     E(BOND)=268.420    E(ANGL)=362.803    |
 | E(IMPR)=83.073     E(VDW )=20.855     E(CDIH)=44.835     E(NOE )=25.697     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1569.398        E(kin)=788.874       temperature=983.841    |
 | Etotal =780.524    grad(E)=63.284     E(BOND)=250.660    E(ANGL)=345.329    |
 | E(IMPR)=95.391     E(VDW )=21.249     E(CDIH)=38.220     E(NOE )=29.674     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1599.404        E(kin)=789.168       temperature=984.206    |
 | Etotal =810.236    grad(E)=66.207     E(BOND)=285.432    E(ANGL)=358.791    |
 | E(IMPR)=94.955     E(VDW )=23.215     E(CDIH)=31.143     E(NOE )=16.700     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1585.477        E(kin)=776.881       temperature=968.882    |
 | Etotal =808.597    grad(E)=63.462     E(BOND)=264.373    E(ANGL)=383.364    |
 | E(IMPR)=74.394     E(VDW )=22.736     E(CDIH)=40.645     E(NOE )=23.083     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1592.037        E(kin)=825.623       temperature=1029.671   |
 | Etotal =766.414    grad(E)=65.396     E(BOND)=256.000    E(ANGL)=358.533    |
 | E(IMPR)=71.696     E(VDW )=24.249     E(CDIH)=38.665     E(NOE )=17.271     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1636.505        E(kin)=735.952       temperature=917.839    |
 | Etotal =900.553    grad(E)=69.040     E(BOND)=297.437    E(ANGL)=401.067    |
 | E(IMPR)=115.725    E(VDW )=26.221     E(CDIH)=41.918     E(NOE )=18.186     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1636.656        E(kin)=768.897       temperature=958.926    |
 | Etotal =867.759    grad(E)=68.664     E(BOND)=278.918    E(ANGL)=381.958    |
 | E(IMPR)=112.061    E(VDW )=25.494     E(CDIH)=38.272     E(NOE )=31.056     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1632.229        E(kin)=815.243       temperature=1016.726   |
 | Etotal =816.986    grad(E)=66.166     E(BOND)=259.587    E(ANGL)=382.189    |
 | E(IMPR)=73.607     E(VDW )=28.775     E(CDIH)=45.470     E(NOE )=27.358     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1631.848        E(kin)=831.730       temperature=1037.288   |
 | Etotal =800.117    grad(E)=65.145     E(BOND)=248.234    E(ANGL)=371.647    |
 | E(IMPR)=86.877     E(VDW )=31.826     E(CDIH)=36.636     E(NOE )=24.897     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1608.759        E(kin)=827.659       temperature=1032.210   |
 | Etotal =781.100    grad(E)=67.882     E(BOND)=276.450    E(ANGL)=331.000    |
 | E(IMPR)=70.650     E(VDW )=30.069     E(CDIH)=48.399     E(NOE )=24.533     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1622.069        E(kin)=797.015       temperature=993.993    |
 | Etotal =825.054    grad(E)=67.578     E(BOND)=274.314    E(ANGL)=386.620    |
 | E(IMPR)=72.324     E(VDW )=26.535     E(CDIH)=48.406     E(NOE )=16.855     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1614.654        E(kin)=787.613       temperature=982.267    |
 | Etotal =827.042    grad(E)=67.325     E(BOND)=269.076    E(ANGL)=398.108    |
 | E(IMPR)=87.292     E(VDW )=21.117     E(CDIH)=28.890     E(NOE )=22.559     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1591.118        E(kin)=868.762       temperature=1083.472   |
 | Etotal =722.356    grad(E)=61.984     E(BOND)=243.110    E(ANGL)=330.882    |
 | E(IMPR)=84.771     E(VDW )=19.427     E(CDIH)=29.126     E(NOE )=15.040     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1566.408        E(kin)=761.127       temperature=949.236    |
 | Etotal =805.281    grad(E)=67.671     E(BOND)=307.853    E(ANGL)=355.891    |
 | E(IMPR)=63.589     E(VDW )=18.886     E(CDIH)=36.206     E(NOE )=22.854     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1572.312        E(kin)=821.529       temperature=1024.565   |
 | Etotal =750.783    grad(E)=69.023     E(BOND)=270.587    E(ANGL)=341.848    |
 | E(IMPR)=60.794     E(VDW )=20.124     E(CDIH)=36.896     E(NOE )=20.534     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1574.870        E(kin)=829.696       temperature=1034.751   |
 | Etotal =745.174    grad(E)=67.079     E(BOND)=234.279    E(ANGL)=370.920    |
 | E(IMPR)=69.443     E(VDW )=20.469     E(CDIH)=30.607     E(NOE )=19.455     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1616.496        E(kin)=792.947       temperature=988.920    |
 | Etotal =823.549    grad(E)=70.827     E(BOND)=281.651    E(ANGL)=404.837    |
 | E(IMPR)=63.695     E(VDW )=19.047     E(CDIH)=27.033     E(NOE )=27.286     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1567.358        E(kin)=860.434       temperature=1073.085   |
 | Etotal =706.925    grad(E)=63.692     E(BOND)=251.458    E(ANGL)=332.335    |
 | E(IMPR)=53.785     E(VDW )=17.652     E(CDIH)=32.035     E(NOE )=19.659     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1598.223        E(kin)=756.991       temperature=944.077    |
 | Etotal =841.232    grad(E)=69.363     E(BOND)=300.595    E(ANGL)=390.135    |
 | E(IMPR)=73.167     E(VDW )=18.038     E(CDIH)=38.167     E(NOE )=21.130     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1616.400        E(kin)=816.353       temperature=1018.111   |
 | Etotal =800.047    grad(E)=67.889     E(BOND)=258.492    E(ANGL)=375.671    |
 | E(IMPR)=76.701     E(VDW )=19.971     E(CDIH)=46.903     E(NOE )=22.309     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1586.089        E(kin)=787.592       temperature=982.241    |
 | Etotal =798.498    grad(E)=65.435     E(BOND)=237.277    E(ANGL)=394.534    |
 | E(IMPR)=75.555     E(VDW )=22.022     E(CDIH)=40.803     E(NOE )=28.307     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1615.418        E(kin)=781.250       temperature=974.331    |
 | Etotal =834.168    grad(E)=68.690     E(BOND)=285.849    E(ANGL)=374.182    |
 | E(IMPR)=89.418     E(VDW )=23.411     E(CDIH)=36.045     E(NOE )=25.265     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1603.564        E(kin)=814.467       temperature=1015.758   |
 | Etotal =789.097    grad(E)=64.318     E(BOND)=265.133    E(ANGL)=350.838    |
 | E(IMPR)=87.931     E(VDW )=24.203     E(CDIH)=35.744     E(NOE )=25.249     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1595.224        E(kin)=824.598       temperature=1028.393   |
 | Etotal =770.626    grad(E)=64.150     E(BOND)=256.888    E(ANGL)=374.631    |
 | E(IMPR)=62.767     E(VDW )=26.750     E(CDIH)=26.841     E(NOE )=22.749     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1613.140        E(kin)=793.132       temperature=989.150    |
 | Etotal =820.009    grad(E)=68.437     E(BOND)=282.773    E(ANGL)=395.324    |
 | E(IMPR)=67.732     E(VDW )=29.785     E(CDIH)=30.398     E(NOE )=13.996     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1619.612        E(kin)=789.504       temperature=984.625    |
 | Etotal =830.108    grad(E)=70.676     E(BOND)=264.922    E(ANGL)=392.836    |
 | E(IMPR)=79.705     E(VDW )=28.366     E(CDIH)=43.443     E(NOE )=20.836     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1607.720        E(kin)=765.492       temperature=954.680    |
 | Etotal =842.228    grad(E)=67.646     E(BOND)=266.566    E(ANGL)=414.031    |
 | E(IMPR)=76.423     E(VDW )=25.504     E(CDIH)=34.663     E(NOE )=25.041     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1606.776        E(kin)=797.295       temperature=994.342    |
 | Etotal =809.482    grad(E)=68.101     E(BOND)=272.600    E(ANGL)=395.715    |
 | E(IMPR)=66.174     E(VDW )=23.276     E(CDIH)=32.494     E(NOE )=19.223     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1586.113        E(kin)=774.337       temperature=965.710    |
 | Etotal =811.776    grad(E)=68.859     E(BOND)=285.581    E(ANGL)=381.492    |
 | E(IMPR)=67.931     E(VDW )=20.408     E(CDIH)=40.636     E(NOE )=15.728     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1565.000        E(kin)=792.030       temperature=987.777    |
 | Etotal =772.970    grad(E)=69.490     E(BOND)=296.480    E(ANGL)=341.355    |
 | E(IMPR)=74.515     E(VDW )=19.116     E(CDIH)=32.824     E(NOE )=8.680      |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1557.769        E(kin)=751.152       temperature=936.795    |
 | Etotal =806.617    grad(E)=71.041     E(BOND)=288.466    E(ANGL)=385.935    |
 | E(IMPR)=73.182     E(VDW )=18.935     E(CDIH)=23.193     E(NOE )=16.907     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1541.174        E(kin)=824.195       temperature=1027.891   |
 | Etotal =716.979    grad(E)=64.576     E(BOND)=263.354    E(ANGL)=323.945    |
 | E(IMPR)=65.730     E(VDW )=18.253     E(CDIH)=25.780     E(NOE )=19.917     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1580.062        E(kin)=797.346       temperature=994.406    |
 | Etotal =782.715    grad(E)=66.231     E(BOND)=268.473    E(ANGL)=357.169    |
 | E(IMPR)=95.276     E(VDW )=18.121     E(CDIH)=22.131     E(NOE )=21.546     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1583.472        E(kin)=803.657       temperature=1002.277   |
 | Etotal =779.815    grad(E)=67.756     E(BOND)=270.632    E(ANGL)=371.201    |
 | E(IMPR)=71.462     E(VDW )=19.718     E(CDIH)=27.039     E(NOE )=19.763     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1563.770        E(kin)=854.100       temperature=1065.187   |
 | Etotal =709.670    grad(E)=64.818     E(BOND)=249.483    E(ANGL)=312.891    |
 | E(IMPR)=68.047     E(VDW )=17.635     E(CDIH)=29.488     E(NOE )=32.126     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1575.386        E(kin)=811.275       temperature=1011.777   |
 | Etotal =764.111    grad(E)=66.029     E(BOND)=268.916    E(ANGL)=349.075    |
 | E(IMPR)=77.001     E(VDW )=16.456     E(CDIH)=31.925     E(NOE )=20.738     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1561.343        E(kin)=763.098       temperature=951.694    |
 | Etotal =798.245    grad(E)=68.091     E(BOND)=311.032    E(ANGL)=343.257    |
 | E(IMPR)=76.482     E(VDW )=15.379     E(CDIH)=34.940     E(NOE )=17.155     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1558.536        E(kin)=810.748       temperature=1011.121   |
 | Etotal =747.788    grad(E)=64.043     E(BOND)=235.762    E(ANGL)=361.895    |
 | E(IMPR)=90.014     E(VDW )=16.321     E(CDIH)=28.970     E(NOE )=14.826     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1577.629        E(kin)=790.320       temperature=985.643    |
 | Etotal =787.309    grad(E)=66.537     E(BOND)=241.643    E(ANGL)=387.532    |
 | E(IMPR)=88.131     E(VDW )=16.556     E(CDIH)=33.968     E(NOE )=19.479     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1581.428        E(kin)=807.792       temperature=1007.433   |
 | Etotal =773.636    grad(E)=67.276     E(BOND)=276.124    E(ANGL)=358.205    |
 | E(IMPR)=76.243     E(VDW )=18.549     E(CDIH)=31.706     E(NOE )=12.810     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1557.381        E(kin)=767.645       temperature=957.365    |
 | Etotal =789.736    grad(E)=66.989     E(BOND)=262.262    E(ANGL)=385.966    |
 | E(IMPR)=75.516     E(VDW )=17.081     E(CDIH)=28.121     E(NOE )=20.790     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1535.516        E(kin)=853.880       temperature=1064.912   |
 | Etotal =681.636    grad(E)=61.265     E(BOND)=223.773    E(ANGL)=336.356    |
 | E(IMPR)=59.943     E(VDW )=16.484     E(CDIH)=30.143     E(NOE )=14.937     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1559.664        E(kin)=780.181       temperature=972.998    |
 | Etotal =779.484    grad(E)=69.379     E(BOND)=283.541    E(ANGL)=371.322    |
 | E(IMPR)=63.970     E(VDW )=18.117     E(CDIH)=31.679     E(NOE )=10.854     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1564.967        E(kin)=832.650       temperature=1038.434   |
 | Etotal =732.318    grad(E)=66.569     E(BOND)=255.728    E(ANGL)=339.973    |
 | E(IMPR)=68.584     E(VDW )=19.136     E(CDIH)=39.503     E(NOE )=9.394      |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1563.001        E(kin)=828.803       temperature=1033.637   |
 | Etotal =734.197    grad(E)=64.823     E(BOND)=239.338    E(ANGL)=335.768    |
 | E(IMPR)=79.044     E(VDW )=18.364     E(CDIH)=31.041     E(NOE )=30.642     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1564.891        E(kin)=770.811       temperature=961.313    |
 | Etotal =794.080    grad(E)=66.879     E(BOND)=276.272    E(ANGL)=374.145    |
 | E(IMPR)=76.110     E(VDW )=17.697     E(CDIH)=27.626     E(NOE )=22.229     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1589.640        E(kin)=766.257       temperature=955.633    |
 | Etotal =823.383    grad(E)=69.141     E(BOND)=283.018    E(ANGL)=385.620    |
 | E(IMPR)=86.220     E(VDW )=16.909     E(CDIH)=29.329     E(NOE )=22.288     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1598.180        E(kin)=789.183       temperature=984.226    |
 | Etotal =808.997    grad(E)=68.131     E(BOND)=288.567    E(ANGL)=356.771    |
 | E(IMPR)=91.179     E(VDW )=16.027     E(CDIH)=31.627     E(NOE )=24.827     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1542.737        E(kin)=786.980       temperature=981.478    |
 | Etotal =755.758    grad(E)=63.626     E(BOND)=250.265    E(ANGL)=356.454    |
 | E(IMPR)=64.612     E(VDW )=16.523     E(CDIH)=33.284     E(NOE )=34.620     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1557.273        E(kin)=775.346       temperature=966.969    |
 | Etotal =781.927    grad(E)=68.402     E(BOND)=325.381    E(ANGL)=310.624    |
 | E(IMPR)=69.486     E(VDW )=17.961     E(CDIH)=37.561     E(NOE )=20.914     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1572.686        E(kin)=820.833       temperature=1023.698   |
 | Etotal =751.852    grad(E)=65.532     E(BOND)=214.498    E(ANGL)=379.230    |
 | E(IMPR)=80.946     E(VDW )=20.444     E(CDIH)=41.846     E(NOE )=14.887     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1564.052        E(kin)=794.682       temperature=991.083    |
 | Etotal =769.371    grad(E)=65.570     E(BOND)=244.188    E(ANGL)=374.498    |
 | E(IMPR)=68.150     E(VDW )=20.746     E(CDIH)=36.376     E(NOE )=25.414     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1577.536        E(kin)=787.486       temperature=982.109    |
 | Etotal =790.051    grad(E)=67.962     E(BOND)=271.720    E(ANGL)=375.994    |
 | E(IMPR)=65.345     E(VDW )=18.214     E(CDIH)=45.308     E(NOE )=13.469     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1576.535        E(kin)=811.683       temperature=1012.286   |
 | Etotal =764.853    grad(E)=65.033     E(BOND)=252.598    E(ANGL)=362.332    |
 | E(IMPR)=77.908     E(VDW )=16.416     E(CDIH)=40.697     E(NOE )=14.902     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1581.630        E(kin)=736.922       temperature=919.049    |
 | Etotal =844.707    grad(E)=71.679     E(BOND)=310.382    E(ANGL)=381.484    |
 | E(IMPR)=73.774     E(VDW )=16.902     E(CDIH)=45.835     E(NOE )=16.331     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1599.338        E(kin)=826.670       temperature=1030.977   |
 | Etotal =772.669    grad(E)=66.195     E(BOND)=261.281    E(ANGL)=333.302    |
 | E(IMPR)=95.067     E(VDW )=17.420     E(CDIH)=41.744     E(NOE )=23.854     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1593.293        E(kin)=807.496       temperature=1007.065   |
 | Etotal =785.796    grad(E)=67.722     E(BOND)=276.517    E(ANGL)=333.097    |
 | E(IMPR)=103.409    E(VDW )=17.031     E(CDIH)=34.163     E(NOE )=21.579     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1558.107        E(kin)=804.162       temperature=1002.907   |
 | Etotal =753.945    grad(E)=64.721     E(BOND)=271.118    E(ANGL)=336.275    |
 | E(IMPR)=82.606     E(VDW )=14.308     E(CDIH)=25.118     E(NOE )=24.520     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1582.414        E(kin)=813.096       temperature=1014.048   |
 | Etotal =769.318    grad(E)=66.809     E(BOND)=262.956    E(ANGL)=338.100    |
 | E(IMPR)=101.873    E(VDW )=15.208     E(CDIH)=23.953     E(NOE )=27.228     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1594.982        E(kin)=759.932       temperature=947.746    |
 | Etotal =835.049    grad(E)=70.216     E(BOND)=295.391    E(ANGL)=381.440    |
 | E(IMPR)=89.072     E(VDW )=15.304     E(CDIH)=21.491     E(NOE )=32.351     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1583.742        E(kin)=781.150       temperature=974.207    |
 | Etotal =802.593    grad(E)=68.950     E(BOND)=293.310    E(ANGL)=366.508    |
 | E(IMPR)=78.152     E(VDW )=16.441     E(CDIH)=25.643     E(NOE )=22.538     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1584.909        E(kin)=782.874       temperature=976.357    |
 | Etotal =802.036    grad(E)=69.743     E(BOND)=300.740    E(ANGL)=370.754    |
 | E(IMPR)=54.144     E(VDW )=16.923     E(CDIH)=28.252     E(NOE )=31.222     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1578.522        E(kin)=830.665       temperature=1035.959   |
 | Etotal =747.857    grad(E)=66.417     E(BOND)=272.728    E(ANGL)=330.896    |
 | E(IMPR)=71.561     E(VDW )=16.989     E(CDIH)=30.696     E(NOE )=24.988     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1596.895        E(kin)=826.929       temperature=1031.300   |
 | Etotal =769.966    grad(E)=65.913     E(BOND)=295.165    E(ANGL)=336.016    |
 | E(IMPR)=63.175     E(VDW )=15.628     E(CDIH)=40.058     E(NOE )=19.924     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1636.337        E(kin)=821.242       temperature=1024.208   |
 | Etotal =815.095    grad(E)=67.306     E(BOND)=279.104    E(ANGL)=339.249    |
 | E(IMPR)=97.778     E(VDW )=16.522     E(CDIH)=45.793     E(NOE )=36.649     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1602.237        E(kin)=801.898       temperature=1000.083   |
 | Etotal =800.339    grad(E)=67.270     E(BOND)=278.486    E(ANGL)=363.299    |
 | E(IMPR)=76.997     E(VDW )=19.178     E(CDIH)=51.494     E(NOE )=10.886     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1586.506        E(kin)=763.863       temperature=952.647    |
 | Etotal =822.644    grad(E)=70.990     E(BOND)=295.166    E(ANGL)=365.500    |
 | E(IMPR)=94.297     E(VDW )=19.304     E(CDIH)=36.050     E(NOE )=12.327     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1551.867        E(kin)=814.157       temperature=1015.372   |
 | Etotal =737.710    grad(E)=65.678     E(BOND)=252.269    E(ANGL)=347.619    |
 | E(IMPR)=73.858     E(VDW )=17.973     E(CDIH)=27.348     E(NOE )=18.641     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1578.239        E(kin)=799.823       temperature=997.495    |
 | Etotal =778.416    grad(E)=67.017     E(BOND)=269.632    E(ANGL)=359.350    |
 | E(IMPR)=82.296     E(VDW )=16.480     E(CDIH)=26.310     E(NOE )=24.348     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1594.000        E(kin)=789.421       temperature=984.522    |
 | Etotal =804.579    grad(E)=68.339     E(BOND)=295.141    E(ANGL)=360.230    |
 | E(IMPR)=84.022     E(VDW )=17.489     E(CDIH)=27.416     E(NOE )=20.279     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1593.934        E(kin)=804.522       temperature=1003.355   |
 | Etotal =789.412    grad(E)=67.979     E(BOND)=257.585    E(ANGL)=371.882    |
 | E(IMPR)=89.027     E(VDW )=17.800     E(CDIH)=30.575     E(NOE )=22.543     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1576.264        E(kin)=733.445       temperature=914.712    |
 | Etotal =842.819    grad(E)=67.421     E(BOND)=291.364    E(ANGL)=369.908    |
 | E(IMPR)=113.127    E(VDW )=18.368     E(CDIH)=37.950     E(NOE )=12.102     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1616.122        E(kin)=783.965       temperature=977.718    |
 | Etotal =832.157    grad(E)=69.444     E(BOND)=298.470    E(ANGL)=373.568    |
 | E(IMPR)=75.445     E(VDW )=20.004     E(CDIH)=42.103     E(NOE )=22.567     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1604.862        E(kin)=783.373       temperature=976.979    |
 | Etotal =821.489    grad(E)=68.828     E(BOND)=279.598    E(ANGL)=376.800    |
 | E(IMPR)=76.201     E(VDW )=20.664     E(CDIH)=39.615     E(NOE )=28.611     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1584.428        E(kin)=786.541       temperature=980.930    |
 | Etotal =797.887    grad(E)=68.906     E(BOND)=294.210    E(ANGL)=354.316    |
 | E(IMPR)=58.423     E(VDW )=22.712     E(CDIH)=38.870     E(NOE )=29.355     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1565.701        E(kin)=738.430       temperature=920.929    |
 | Etotal =827.271    grad(E)=69.362     E(BOND)=281.014    E(ANGL)=390.620    |
 | E(IMPR)=82.145     E(VDW )=23.988     E(CDIH)=37.696     E(NOE )=11.808     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1596.932        E(kin)=809.913       temperature=1010.079   |
 | Etotal =787.019    grad(E)=64.361     E(BOND)=220.759    E(ANGL)=413.361    |
 | E(IMPR)=76.577     E(VDW )=25.143     E(CDIH)=38.799     E(NOE )=12.380     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1608.038        E(kin)=755.300       temperature=941.968    |
 | Etotal =852.738    grad(E)=70.602     E(BOND)=302.930    E(ANGL)=356.928    |
 | E(IMPR)=117.100    E(VDW )=25.252     E(CDIH)=37.873     E(NOE )=12.655     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1615.786        E(kin)=753.974       temperature=940.314    |
 | Etotal =861.812    grad(E)=69.864     E(BOND)=319.361    E(ANGL)=371.281    |
 | E(IMPR)=85.597     E(VDW )=24.552     E(CDIH)=44.765     E(NOE )=16.256     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1605.538        E(kin)=815.488       temperature=1017.031   |
 | Etotal =790.050    grad(E)=67.339     E(BOND)=283.821    E(ANGL)=343.429    |
 | E(IMPR)=80.966     E(VDW )=21.356     E(CDIH)=41.474     E(NOE )=19.003     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1596.327        E(kin)=757.124       temperature=944.244    |
 | Etotal =839.203    grad(E)=69.475     E(BOND)=280.147    E(ANGL)=408.595    |
 | E(IMPR)=78.017     E(VDW )=20.006     E(CDIH)=37.963     E(NOE )=14.475     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1631.250        E(kin)=768.529       temperature=958.466    |
 | Etotal =862.721    grad(E)=70.445     E(BOND)=314.030    E(ANGL)=382.358    |
 | E(IMPR)=72.262     E(VDW )=21.082     E(CDIH)=50.178     E(NOE )=22.811     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1619.112        E(kin)=866.566       temperature=1080.733   |
 | Etotal =752.546    grad(E)=63.506     E(BOND)=243.236    E(ANGL)=337.135    |
 | E(IMPR)=72.125     E(VDW )=21.828     E(CDIH)=55.171     E(NOE )=23.052     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1620.328        E(kin)=849.870       temperature=1059.911   |
 | Etotal =770.458    grad(E)=66.268     E(BOND)=264.013    E(ANGL)=337.595    |
 | E(IMPR)=72.849     E(VDW )=20.413     E(CDIH)=56.048     E(NOE )=19.539     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1614.637        E(kin)=820.326       temperature=1023.065   |
 | Etotal =794.311    grad(E)=65.933     E(BOND)=269.971    E(ANGL)=345.044    |
 | E(IMPR)=71.581     E(VDW )=19.266     E(CDIH)=49.587     E(NOE )=38.861     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1595.936        E(kin)=804.569       temperature=1003.414   |
 | Etotal =791.367    grad(E)=64.798     E(BOND)=261.569    E(ANGL)=389.718    |
 | E(IMPR)=62.167     E(VDW )=17.842     E(CDIH)=43.905     E(NOE )=16.167     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1621.251        E(kin)=838.372       temperature=1045.571   |
 | Etotal =782.879    grad(E)=66.672     E(BOND)=264.193    E(ANGL)=355.458    |
 | E(IMPR)=82.941     E(VDW )=17.538     E(CDIH)=48.405     E(NOE )=14.346     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1601.963        E(kin)=846.906       temperature=1056.214   |
 | Etotal =755.058    grad(E)=66.181     E(BOND)=261.234    E(ANGL)=321.106    |
 | E(IMPR)=77.061     E(VDW )=18.168     E(CDIH)=46.771     E(NOE )=30.717     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1589.451        E(kin)=813.154       temperature=1014.120   |
 | Etotal =776.298    grad(E)=64.634     E(BOND)=259.957    E(ANGL)=347.217    |
 | E(IMPR)=89.255     E(VDW )=17.697     E(CDIH)=47.385     E(NOE )=14.787     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1584.618        E(kin)=828.858       temperature=1033.706   |
 | Etotal =755.760    grad(E)=64.543     E(BOND)=240.005    E(ANGL)=354.481    |
 | E(IMPR)=73.585     E(VDW )=16.728     E(CDIH)=54.236     E(NOE )=16.726     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1580.261        E(kin)=812.617       temperature=1013.451   |
 | Etotal =767.644    grad(E)=64.498     E(BOND)=245.657    E(ANGL)=338.522    |
 | E(IMPR)=99.263     E(VDW )=18.449     E(CDIH)=53.303     E(NOE )=12.449     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1599.841        E(kin)=767.721       temperature=957.459    |
 | Etotal =832.120    grad(E)=67.918     E(BOND)=280.278    E(ANGL)=366.212    |
 | E(IMPR)=96.683     E(VDW )=20.527     E(CDIH)=58.187     E(NOE )=10.232     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1594.746        E(kin)=812.998       temperature=1013.926   |
 | Etotal =781.748    grad(E)=65.460     E(BOND)=241.120    E(ANGL)=359.941    |
 | E(IMPR)=75.734     E(VDW )=23.219     E(CDIH)=58.911     E(NOE )=22.822     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1624.091        E(kin)=779.512       temperature=972.165    |
 | Etotal =844.578    grad(E)=67.125     E(BOND)=306.974    E(ANGL)=342.062    |
 | E(IMPR)=81.923     E(VDW )=25.536     E(CDIH)=60.370     E(NOE )=27.714     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1632.696        E(kin)=835.767       temperature=1042.323   |
 | Etotal =796.929    grad(E)=64.829     E(BOND)=257.998    E(ANGL)=334.195    |
 | E(IMPR)=92.557     E(VDW )=24.745     E(CDIH)=65.737     E(NOE )=21.697     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1656.552        E(kin)=762.402       temperature=950.826    |
 | Etotal =894.150    grad(E)=70.631     E(BOND)=300.219    E(ANGL)=397.315    |
 | E(IMPR)=87.270     E(VDW )=22.481     E(CDIH)=63.564     E(NOE )=23.300     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1644.328        E(kin)=816.018       temperature=1017.692   |
 | Etotal =828.310    grad(E)=64.710     E(BOND)=240.084    E(ANGL)=386.474    |
 | E(IMPR)=97.806     E(VDW )=21.049     E(CDIH)=59.605     E(NOE )=23.292     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1629.907        E(kin)=800.618       temperature=998.487    |
 | Etotal =829.289    grad(E)=63.390     E(BOND)=245.166    E(ANGL)=381.991    |
 | E(IMPR)=98.013     E(VDW )=21.314     E(CDIH)=55.761     E(NOE )=27.044     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1639.869        E(kin)=816.924       temperature=1018.823   |
 | Etotal =822.945    grad(E)=68.619     E(BOND)=271.519    E(ANGL)=365.971    |
 | E(IMPR)=80.583     E(VDW )=21.681     E(CDIH)=58.291     E(NOE )=24.899     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1632.269        E(kin)=762.486       temperature=950.931    |
 | Etotal =869.783    grad(E)=71.298     E(BOND)=286.575    E(ANGL)=395.151    |
 | E(IMPR)=90.394     E(VDW )=23.154     E(CDIH)=62.794     E(NOE )=11.715     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1629.321        E(kin)=801.167       temperature=999.171    |
 | Etotal =828.154    grad(E)=67.509     E(BOND)=254.640    E(ANGL)=371.451    |
 | E(IMPR)=96.310     E(VDW )=22.071     E(CDIH)=66.085     E(NOE )=17.597     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1646.300        E(kin)=786.212       temperature=980.520    |
 | Etotal =860.088    grad(E)=67.520     E(BOND)=298.743    E(ANGL)=367.574    |
 | E(IMPR)=99.650     E(VDW )=22.224     E(CDIH)=55.032     E(NOE )=16.866     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1627.138        E(kin)=851.324       temperature=1061.724   |
 | Etotal =775.815    grad(E)=65.739     E(BOND)=247.139    E(ANGL)=321.152    |
 | E(IMPR)=110.107    E(VDW )=20.667     E(CDIH)=49.387     E(NOE )=27.363     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1624.783        E(kin)=798.313       temperature=995.612    |
 | Etotal =826.470    grad(E)=68.897     E(BOND)=277.573    E(ANGL)=392.926    |
 | E(IMPR)=73.055     E(VDW )=19.514     E(CDIH)=48.011     E(NOE )=15.390     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1603.347        E(kin)=746.533       temperature=931.034    |
 | Etotal =856.814    grad(E)=68.393     E(BOND)=286.148    E(ANGL)=403.689    |
 | E(IMPR)=78.194     E(VDW )=20.155     E(CDIH)=43.340     E(NOE )=25.288     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2971.965        E(kin)=838.932       temperature=1046.270   |
 | Etotal =2133.033   grad(E)=155.889    E(BOND)=277.862    E(ANGL)=850.461    |
 | E(IMPR)=930.844    E(VDW )=18.590     E(CDIH)=38.094     E(NOE )=17.183     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1886.560        E(kin)=862.616       temperature=1075.808   |
 | Etotal =1023.943   grad(E)=113.546    E(BOND)=296.623    E(ANGL)=390.841    |
 | E(IMPR)=222.983    E(VDW )=16.319     E(CDIH)=46.832     E(NOE )=50.346     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1781.731        E(kin)=838.307       temperature=1045.490   |
 | Etotal =943.423    grad(E)=104.594    E(BOND)=256.965    E(ANGL)=388.268    |
 | E(IMPR)=190.834    E(VDW )=16.748     E(CDIH)=59.059     E(NOE )=31.549     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1753.916        E(kin)=750.367       temperature=935.816    |
 | Etotal =1003.549   grad(E)=108.324    E(BOND)=283.784    E(ANGL)=433.344    |
 | E(IMPR)=195.818    E(VDW )=15.795     E(CDIH)=57.104     E(NOE )=17.704     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1733.783        E(kin)=798.506       temperature=995.852    |
 | Etotal =935.277    grad(E)=105.259    E(BOND)=243.668    E(ANGL)=409.063    |
 | E(IMPR)=164.149    E(VDW )=16.608     E(CDIH)=72.522     E(NOE )=29.268     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1721.175        E(kin)=818.930       temperature=1021.324   |
 | Etotal =902.245    grad(E)=89.435     E(BOND)=273.251    E(ANGL)=386.577    |
 | E(IMPR)=128.008    E(VDW )=17.809     E(CDIH)=66.388     E(NOE )=30.213     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1751.777        E(kin)=813.599       temperature=1014.676   |
 | Etotal =938.178    grad(E)=96.991     E(BOND)=266.406    E(ANGL)=446.331    |
 | E(IMPR)=122.741    E(VDW )=18.569     E(CDIH)=66.972     E(NOE )=17.160     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1751.075        E(kin)=827.221       temperature=1031.664   |
 | Etotal =923.854    grad(E)=95.328     E(BOND)=274.198    E(ANGL)=405.091    |
 | E(IMPR)=130.117    E(VDW )=17.792     E(CDIH)=79.184     E(NOE )=17.470     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1747.732        E(kin)=768.647       temperature=958.614    |
 | Etotal =979.086    grad(E)=96.488     E(BOND)=288.275    E(ANGL)=433.836    |
 | E(IMPR)=144.488    E(VDW )=16.556     E(CDIH)=82.989     E(NOE )=12.943     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1736.714        E(kin)=755.622       temperature=942.370    |
 | Etotal =981.093    grad(E)=98.778     E(BOND)=312.667    E(ANGL)=425.136    |
 | E(IMPR)=133.912    E(VDW )=13.759     E(CDIH)=77.880     E(NOE )=17.738     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1764.365        E(kin)=821.121       temperature=1024.057   |
 | Etotal =943.243    grad(E)=99.358     E(BOND)=292.433    E(ANGL)=381.376    |
 | E(IMPR)=140.684    E(VDW )=14.585     E(CDIH)=84.215     E(NOE )=29.950     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1748.808        E(kin)=770.469       temperature=960.886    |
 | Etotal =978.339    grad(E)=97.112     E(BOND)=291.602    E(ANGL)=466.224    |
 | E(IMPR)=115.500    E(VDW )=15.252     E(CDIH)=78.621     E(NOE )=11.140     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1727.685        E(kin)=853.525       temperature=1064.469   |
 | Etotal =874.160    grad(E)=94.104     E(BOND)=242.909    E(ANGL)=408.995    |
 | E(IMPR)=131.912    E(VDW )=16.327     E(CDIH)=61.756     E(NOE )=12.262     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1703.607        E(kin)=780.306       temperature=973.155    |
 | Etotal =923.301    grad(E)=101.123    E(BOND)=293.227    E(ANGL)=383.644    |
 | E(IMPR)=150.882    E(VDW )=16.900     E(CDIH)=57.356     E(NOE )=21.291     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1705.523        E(kin)=805.773       temperature=1004.915   |
 | Etotal =899.750    grad(E)=95.610     E(BOND)=284.734    E(ANGL)=399.157    |
 | E(IMPR)=122.995    E(VDW )=17.646     E(CDIH)=59.255     E(NOE )=15.963     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1718.443        E(kin)=767.557       temperature=957.255    |
 | Etotal =950.886    grad(E)=98.650     E(BOND)=280.866    E(ANGL)=428.169    |
 | E(IMPR)=151.646    E(VDW )=16.008     E(CDIH)=54.587     E(NOE )=19.610     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1752.717        E(kin)=776.956       temperature=968.977    |
 | Etotal =975.761    grad(E)=103.872    E(BOND)=331.912    E(ANGL)=428.854    |
 | E(IMPR)=121.068    E(VDW )=15.887     E(CDIH)=61.450     E(NOE )=16.590     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1717.772        E(kin)=760.511       temperature=948.468    |
 | Etotal =957.261    grad(E)=97.557     E(BOND)=297.147    E(ANGL)=422.291    |
 | E(IMPR)=148.597    E(VDW )=17.338     E(CDIH)=52.956     E(NOE )=18.933     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1728.372        E(kin)=792.322       temperature=988.141    |
 | Etotal =936.049    grad(E)=96.081     E(BOND)=292.407    E(ANGL)=403.229    |
 | E(IMPR)=138.797    E(VDW )=20.115     E(CDIH)=54.330     E(NOE )=27.171     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1724.897        E(kin)=815.209       temperature=1016.684   |
 | Etotal =909.688    grad(E)=93.958     E(BOND)=281.487    E(ANGL)=412.671    |
 | E(IMPR)=111.693    E(VDW )=18.983     E(CDIH)=56.685     E(NOE )=28.169     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1759.110        E(kin)=813.025       temperature=1013.959   |
 | Etotal =946.085    grad(E)=99.436     E(BOND)=287.952    E(ANGL)=430.553    |
 | E(IMPR)=124.768    E(VDW )=20.886     E(CDIH)=64.494     E(NOE )=17.433     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1755.294        E(kin)=851.361       temperature=1061.770   |
 | Etotal =903.933    grad(E)=93.993     E(BOND)=270.272    E(ANGL)=417.534    |
 | E(IMPR)=118.606    E(VDW )=22.859     E(CDIH)=59.851     E(NOE )=14.810     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1747.416        E(kin)=782.441       temperature=975.817    |
 | Etotal =964.975    grad(E)=94.742     E(BOND)=264.098    E(ANGL)=457.824    |
 | E(IMPR)=139.465    E(VDW )=20.678     E(CDIH)=56.098     E(NOE )=26.813     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1734.801        E(kin)=757.643       temperature=944.890    |
 | Etotal =977.158    grad(E)=97.255     E(BOND)=320.592    E(ANGL)=415.649    |
 | E(IMPR)=126.428    E(VDW )=21.405     E(CDIH)=63.966     E(NOE )=29.118     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1728.475        E(kin)=827.495       temperature=1032.006   |
 | Etotal =900.980    grad(E)=90.083     E(BOND)=263.333    E(ANGL)=406.312    |
 | E(IMPR)=125.978    E(VDW )=21.442     E(CDIH)=62.045     E(NOE )=21.869     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1746.933        E(kin)=768.661       temperature=958.631    |
 | Etotal =978.272    grad(E)=95.611     E(BOND)=284.592    E(ANGL)=460.594    |
 | E(IMPR)=121.613    E(VDW )=21.854     E(CDIH)=66.131     E(NOE )=23.488     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1726.486        E(kin)=819.808       temperature=1022.419   |
 | Etotal =906.678    grad(E)=95.652     E(BOND)=276.542    E(ANGL)=395.798    |
 | E(IMPR)=131.285    E(VDW )=20.293     E(CDIH)=68.460     E(NOE )=14.300     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1714.424        E(kin)=789.161       temperature=984.198    |
 | Etotal =925.263    grad(E)=95.919     E(BOND)=302.755    E(ANGL)=380.657    |
 | E(IMPR)=140.944    E(VDW )=18.100     E(CDIH)=58.928     E(NOE )=23.879     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1734.377        E(kin)=813.147       temperature=1014.112   |
 | Etotal =921.230    grad(E)=96.920     E(BOND)=250.876    E(ANGL)=441.081    |
 | E(IMPR)=132.979    E(VDW )=17.212     E(CDIH)=54.548     E(NOE )=24.534     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1737.000        E(kin)=792.293       temperature=988.104    |
 | Etotal =944.707    grad(E)=94.621     E(BOND)=283.864    E(ANGL)=442.710    |
 | E(IMPR)=127.724    E(VDW )=14.946     E(CDIH)=62.672     E(NOE )=12.791     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1738.305        E(kin)=805.226       temperature=1004.233   |
 | Etotal =933.079    grad(E)=96.667     E(BOND)=289.820    E(ANGL)=431.431    |
 | E(IMPR)=125.636    E(VDW )=15.094     E(CDIH)=54.046     E(NOE )=17.052     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1747.312        E(kin)=805.636       temperature=1004.744   |
 | Etotal =941.676    grad(E)=99.435     E(BOND)=305.596    E(ANGL)=413.361    |
 | E(IMPR)=127.027    E(VDW )=16.457     E(CDIH)=54.467     E(NOE )=24.768     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1732.571        E(kin)=819.394       temperature=1021.903   |
 | Etotal =913.177    grad(E)=94.382     E(BOND)=277.684    E(ANGL)=421.267    |
 | E(IMPR)=110.139    E(VDW )=16.420     E(CDIH)=53.197     E(NOE )=34.472     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1707.612        E(kin)=836.049       temperature=1042.675   |
 | Etotal =871.562    grad(E)=88.956     E(BOND)=254.659    E(ANGL)=414.246    |
 | E(IMPR)=107.590    E(VDW )=18.060     E(CDIH)=55.180     E(NOE )=21.827     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1730.658        E(kin)=772.114       temperature=962.938    |
 | Etotal =958.544    grad(E)=100.398    E(BOND)=299.165    E(ANGL)=437.194    |
 | E(IMPR)=133.252    E(VDW )=17.091     E(CDIH)=50.599     E(NOE )=21.243     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1742.395        E(kin)=824.259       temperature=1027.970   |
 | Etotal =918.136    grad(E)=97.037     E(BOND)=285.395    E(ANGL)=424.193    |
 | E(IMPR)=122.471    E(VDW )=15.944     E(CDIH)=52.012     E(NOE )=18.122     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1724.770        E(kin)=806.093       temperature=1005.315   |
 | Etotal =918.677    grad(E)=98.520     E(BOND)=273.193    E(ANGL)=412.936    |
 | E(IMPR)=131.540    E(VDW )=19.374     E(CDIH)=52.171     E(NOE )=29.462     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1736.964        E(kin)=835.481       temperature=1041.966   |
 | Etotal =901.483    grad(E)=101.045    E(BOND)=237.097    E(ANGL)=452.989    |
 | E(IMPR)=123.351    E(VDW )=19.026     E(CDIH)=50.195     E(NOE )=18.826     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1723.653        E(kin)=792.202       temperature=987.990    |
 | Etotal =931.452    grad(E)=92.149     E(BOND)=306.206    E(ANGL)=421.876    |
 | E(IMPR)=114.038    E(VDW )=17.640     E(CDIH)=54.309     E(NOE )=17.382     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1734.344        E(kin)=823.347       temperature=1026.832   |
 | Etotal =910.997    grad(E)=94.080     E(BOND)=294.612    E(ANGL)=373.576    |
 | E(IMPR)=145.804    E(VDW )=17.713     E(CDIH)=58.109     E(NOE )=21.183     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1718.698        E(kin)=860.295       temperature=1072.912   |
 | Etotal =858.403    grad(E)=89.702     E(BOND)=286.139    E(ANGL)=383.842    |
 | E(IMPR)=85.709     E(VDW )=17.836     E(CDIH)=59.906     E(NOE )=24.971     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1744.047        E(kin)=767.121       temperature=956.711    |
 | Etotal =976.926    grad(E)=100.183    E(BOND)=311.297    E(ANGL)=440.672    |
 | E(IMPR)=124.467    E(VDW )=15.452     E(CDIH)=51.884     E(NOE )=33.153     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1748.305        E(kin)=784.139       temperature=977.935    |
 | Etotal =964.166    grad(E)=97.817     E(BOND)=308.804    E(ANGL)=429.544    |
 | E(IMPR)=127.508    E(VDW )=15.697     E(CDIH)=59.907     E(NOE )=22.705     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1745.140        E(kin)=822.062       temperature=1025.230   |
 | Etotal =923.078    grad(E)=99.375     E(BOND)=340.533    E(ANGL)=375.338    |
 | E(IMPR)=111.815    E(VDW )=15.592     E(CDIH)=66.515     E(NOE )=13.284     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1726.011        E(kin)=814.472       temperature=1015.764   |
 | Etotal =911.540    grad(E)=96.734     E(BOND)=308.477    E(ANGL)=386.843    |
 | E(IMPR)=127.323    E(VDW )=14.774     E(CDIH)=62.884     E(NOE )=11.239     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1727.279        E(kin)=734.386       temperature=915.886    |
 | Etotal =992.893    grad(E)=100.091    E(BOND)=286.398    E(ANGL)=453.689    |
 | E(IMPR)=136.516    E(VDW )=14.029     E(CDIH)=74.336     E(NOE )=27.925     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1737.864        E(kin)=799.898       temperature=997.589    |
 | Etotal =937.966    grad(E)=94.096     E(BOND)=304.228    E(ANGL)=420.819    |
 | E(IMPR)=116.118    E(VDW )=14.476     E(CDIH)=67.910     E(NOE )=14.415     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1759.395        E(kin)=781.325       temperature=974.425    |
 | Etotal =978.070    grad(E)=102.611    E(BOND)=299.809    E(ANGL)=446.130    |
 | E(IMPR)=133.233    E(VDW )=14.595     E(CDIH)=69.405     E(NOE )=14.898     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1726.679        E(kin)=738.741       temperature=921.317    |
 | Etotal =987.938    grad(E)=97.614     E(BOND)=314.295    E(ANGL)=447.204    |
 | E(IMPR)=127.880    E(VDW )=13.735     E(CDIH)=68.819     E(NOE )=16.005     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1760.925        E(kin)=751.567       temperature=937.313    |
 | Etotal =1009.358   grad(E)=98.393     E(BOND)=352.836    E(ANGL)=436.063    |
 | E(IMPR)=117.630    E(VDW )=14.247     E(CDIH)=68.721     E(NOE )=19.861     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1748.430        E(kin)=868.763       temperature=1083.473   |
 | Etotal =879.668    grad(E)=96.946     E(BOND)=272.969    E(ANGL)=386.170    |
 | E(IMPR)=115.712    E(VDW )=14.386     E(CDIH)=64.647     E(NOE )=25.784     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1744.886        E(kin)=845.258       temperature=1054.159   |
 | Etotal =899.628    grad(E)=97.292     E(BOND)=260.678    E(ANGL)=412.898    |
 | E(IMPR)=128.602    E(VDW )=14.755     E(CDIH)=61.051     E(NOE )=21.645     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1706.799        E(kin)=833.814       temperature=1039.887   |
 | Etotal =872.985    grad(E)=94.628     E(BOND)=300.303    E(ANGL)=371.838    |
 | E(IMPR)=103.208    E(VDW )=14.454     E(CDIH)=64.830     E(NOE )=18.352     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1739.136        E(kin)=826.503       temperature=1030.769   |
 | Etotal =912.633    grad(E)=97.055     E(BOND)=315.714    E(ANGL)=406.516    |
 | E(IMPR)=94.928     E(VDW )=14.826     E(CDIH)=62.132     E(NOE )=18.517     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1723.682        E(kin)=793.339       temperature=989.408    |
 | Etotal =930.343    grad(E)=96.149     E(BOND)=314.894    E(ANGL)=423.960    |
 | E(IMPR)=97.367     E(VDW )=15.103     E(CDIH)=59.896     E(NOE )=19.123     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1712.611        E(kin)=785.235       temperature=979.302    |
 | Etotal =927.375    grad(E)=93.870     E(BOND)=305.581    E(ANGL)=439.989    |
 | E(IMPR)=98.472     E(VDW )=15.838     E(CDIH)=57.940     E(NOE )=9.556      |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1727.230        E(kin)=827.377       temperature=1031.858   |
 | Etotal =899.853    grad(E)=96.562     E(BOND)=274.822    E(ANGL)=411.567    |
 | E(IMPR)=123.832    E(VDW )=15.813     E(CDIH)=55.127     E(NOE )=18.692     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1743.026        E(kin)=797.465       temperature=994.554    |
 | Etotal =945.561    grad(E)=100.980    E(BOND)=314.635    E(ANGL)=431.190    |
 | E(IMPR)=92.520     E(VDW )=15.415     E(CDIH)=58.232     E(NOE )=33.569     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1746.262        E(kin)=797.834       temperature=995.014    |
 | Etotal =948.429    grad(E)=98.627     E(BOND)=275.442    E(ANGL)=463.013    |
 | E(IMPR)=116.157    E(VDW )=16.518     E(CDIH)=63.215     E(NOE )=14.083     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1745.528        E(kin)=792.973       temperature=988.952    |
 | Etotal =952.555    grad(E)=103.622    E(BOND)=305.211    E(ANGL)=433.298    |
 | E(IMPR)=122.617    E(VDW )=15.756     E(CDIH)=60.184     E(NOE )=15.490     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1740.571        E(kin)=781.831       temperature=975.057    |
 | Etotal =958.740    grad(E)=97.763     E(BOND)=323.996    E(ANGL)=423.920    |
 | E(IMPR)=113.009    E(VDW )=16.915     E(CDIH)=55.334     E(NOE )=25.566     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1739.829        E(kin)=766.826       temperature=956.343    |
 | Etotal =973.003    grad(E)=95.979     E(BOND)=294.728    E(ANGL)=457.752    |
 | E(IMPR)=120.435    E(VDW )=17.612     E(CDIH)=55.844     E(NOE )=26.632     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1748.977        E(kin)=780.180       temperature=972.997    |
 | Etotal =968.797    grad(E)=98.136     E(BOND)=349.609    E(ANGL)=399.872    |
 | E(IMPR)=118.830    E(VDW )=18.521     E(CDIH)=55.443     E(NOE )=26.522     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1726.388        E(kin)=763.389       temperature=952.057    |
 | Etotal =962.999    grad(E)=100.237    E(BOND)=311.132    E(ANGL)=437.773    |
 | E(IMPR)=118.424    E(VDW )=17.589     E(CDIH)=54.454     E(NOE )=23.626     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1749.347        E(kin)=828.029       temperature=1032.672   |
 | Etotal =921.317    grad(E)=93.625     E(BOND)=309.439    E(ANGL)=398.493    |
 | E(IMPR)=122.550    E(VDW )=18.155     E(CDIH)=55.268     E(NOE )=17.412     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1726.239        E(kin)=838.448       temperature=1045.666   |
 | Etotal =887.791    grad(E)=98.079     E(BOND)=295.615    E(ANGL)=394.526    |
 | E(IMPR)=110.902    E(VDW )=17.912     E(CDIH)=55.081     E(NOE )=13.755     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1705.548        E(kin)=783.434       temperature=977.056    |
 | Etotal =922.113    grad(E)=94.251     E(BOND)=309.023    E(ANGL)=403.288    |
 | E(IMPR)=106.135    E(VDW )=18.131     E(CDIH)=56.940     E(NOE )=28.597     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1722.438        E(kin)=765.664       temperature=954.894    |
 | Etotal =956.773    grad(E)=99.188     E(BOND)=322.653    E(ANGL)=438.522    |
 | E(IMPR)=105.398    E(VDW )=18.181     E(CDIH)=54.021     E(NOE )=17.998     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1713.133        E(kin)=780.844       temperature=973.825    |
 | Etotal =932.289    grad(E)=95.675     E(BOND)=245.113    E(ANGL)=484.383    |
 | E(IMPR)=112.931    E(VDW )=17.981     E(CDIH)=54.663     E(NOE )=17.219     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1695.958        E(kin)=790.900       temperature=986.367    |
 | Etotal =905.057    grad(E)=96.126     E(BOND)=290.277    E(ANGL)=437.019    |
 | E(IMPR)=95.023     E(VDW )=18.508     E(CDIH)=50.848     E(NOE )=13.381     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1726.837        E(kin)=798.141       temperature=995.398    |
 | Etotal =928.695    grad(E)=100.612    E(BOND)=317.126    E(ANGL)=407.349    |
 | E(IMPR)=121.180    E(VDW )=18.310     E(CDIH)=47.878     E(NOE )=16.853     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1738.542        E(kin)=799.607       temperature=997.225    |
 | Etotal =938.935    grad(E)=97.203     E(BOND)=293.150    E(ANGL)=451.520    |
 | E(IMPR)=107.784    E(VDW )=17.237     E(CDIH)=48.757     E(NOE )=20.486     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1746.987        E(kin)=786.092       temperature=980.371    |
 | Etotal =960.895    grad(E)=99.026     E(BOND)=314.828    E(ANGL)=447.369    |
 | E(IMPR)=103.663    E(VDW )=17.829     E(CDIH)=54.580     E(NOE )=22.627     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1725.647        E(kin)=838.683       temperature=1045.959   |
 | Etotal =886.965    grad(E)=95.354     E(BOND)=313.790    E(ANGL)=362.860    |
 | E(IMPR)=111.405    E(VDW )=16.433     E(CDIH)=52.664     E(NOE )=29.813     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1732.372        E(kin)=794.425       temperature=990.763    |
 | Etotal =937.947    grad(E)=96.419     E(BOND)=277.620    E(ANGL)=476.919    |
 | E(IMPR)=100.804    E(VDW )=16.267     E(CDIH)=44.537     E(NOE )=21.801     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1756.720        E(kin)=833.894       temperature=1039.987   |
 | Etotal =922.826    grad(E)=96.744     E(BOND)=306.462    E(ANGL)=400.119    |
 | E(IMPR)=118.915    E(VDW )=17.157     E(CDIH)=49.944     E(NOE )=30.230     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1743.291        E(kin)=801.244       temperature=999.267    |
 | Etotal =942.046    grad(E)=99.047     E(BOND)=294.700    E(ANGL)=425.794    |
 | E(IMPR)=121.695    E(VDW )=15.066     E(CDIH)=56.333     E(NOE )=28.459     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1754.437        E(kin)=792.856       temperature=988.806    |
 | Etotal =961.581    grad(E)=99.741     E(BOND)=294.018    E(ANGL)=446.873    |
 | E(IMPR)=123.222    E(VDW )=14.430     E(CDIH)=54.318     E(NOE )=28.721     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1750.370        E(kin)=851.136       temperature=1061.490   |
 | Etotal =899.234    grad(E)=97.533     E(BOND)=285.202    E(ANGL)=392.002    |
 | E(IMPR)=132.560    E(VDW )=15.187     E(CDIH)=51.359     E(NOE )=22.924     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1723.754        E(kin)=793.115       temperature=989.129    |
 | Etotal =930.639    grad(E)=97.651     E(BOND)=283.085    E(ANGL)=430.803    |
 | E(IMPR)=128.592    E(VDW )=14.667     E(CDIH)=55.096     E(NOE )=18.395     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1740.950        E(kin)=828.900       temperature=1033.758   |
 | Etotal =912.050    grad(E)=99.600     E(BOND)=307.711    E(ANGL)=413.391    |
 | E(IMPR)=90.607     E(VDW )=13.605     E(CDIH)=60.049     E(NOE )=26.687     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1742.944        E(kin)=789.586       temperature=984.728    |
 | Etotal =953.359    grad(E)=101.012    E(BOND)=338.868    E(ANGL)=404.275    |
 | E(IMPR)=114.944    E(VDW )=14.634     E(CDIH)=56.361     E(NOE )=24.277     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1717.453        E(kin)=791.639       temperature=987.289    |
 | Etotal =925.814    grad(E)=98.700     E(BOND)=286.957    E(ANGL)=425.987    |
 | E(IMPR)=118.733    E(VDW )=14.974     E(CDIH)=49.760     E(NOE )=29.404     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1709.861        E(kin)=836.057       temperature=1042.684   |
 | Etotal =873.803    grad(E)=94.942     E(BOND)=291.069    E(ANGL)=404.334    |
 | E(IMPR)=100.446    E(VDW )=14.114     E(CDIH)=47.623     E(NOE )=16.217     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1717.505        E(kin)=769.416       temperature=959.573    |
 | Etotal =948.089    grad(E)=100.040    E(BOND)=310.313    E(ANGL)=432.499    |
 | E(IMPR)=115.808    E(VDW )=14.947     E(CDIH)=50.254     E(NOE )=24.268     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1715.841        E(kin)=823.042       temperature=1026.452   |
 | Etotal =892.799    grad(E)=97.733     E(BOND)=282.073    E(ANGL)=410.544    |
 | E(IMPR)=114.449    E(VDW )=14.824     E(CDIH)=48.892     E(NOE )=22.017     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1709.814        E(kin)=782.571       temperature=975.980    |
 | Etotal =927.242    grad(E)=99.834     E(BOND)=296.918    E(ANGL)=454.776    |
 | E(IMPR)=88.541     E(VDW )=15.824     E(CDIH)=53.631     E(NOE )=17.553     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1709.799        E(kin)=774.194       temperature=965.532    |
 | Etotal =935.605    grad(E)=98.469     E(BOND)=305.243    E(ANGL)=420.911    |
 | E(IMPR)=124.970    E(VDW )=16.503     E(CDIH)=50.554     E(NOE )=17.425     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1710.023        E(kin)=790.019       temperature=985.268    |
 | Etotal =920.004    grad(E)=98.050     E(BOND)=296.492    E(ANGL)=440.035    |
 | E(IMPR)=103.743    E(VDW )=17.083     E(CDIH)=49.385     E(NOE )=13.266     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1715.324        E(kin)=798.639       temperature=996.018    |
 | Etotal =916.685    grad(E)=94.847     E(BOND)=306.625    E(ANGL)=392.218    |
 | E(IMPR)=133.046    E(VDW )=18.396     E(CDIH)=52.105     E(NOE )=14.295     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1715.046        E(kin)=827.975       temperature=1032.605   |
 | Etotal =887.071    grad(E)=94.244     E(BOND)=275.962    E(ANGL)=412.694    |
 | E(IMPR)=105.555    E(VDW )=18.634     E(CDIH)=53.466     E(NOE )=20.759     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1724.714        E(kin)=859.343       temperature=1071.725   |
 | Etotal =865.371    grad(E)=94.231     E(BOND)=257.705    E(ANGL)=409.152    |
 | E(IMPR)=100.481    E(VDW )=19.822     E(CDIH)=62.672     E(NOE )=15.539     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1704.924        E(kin)=810.470       temperature=1010.774   |
 | Etotal =894.454    grad(E)=93.369     E(BOND)=313.151    E(ANGL)=385.287    |
 | E(IMPR)=104.900    E(VDW )=21.824     E(CDIH)=52.789     E(NOE )=16.503     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1710.359        E(kin)=822.492       temperature=1025.767   |
 | Etotal =887.867    grad(E)=94.984     E(BOND)=261.449    E(ANGL)=435.802    |
 | E(IMPR)=99.786     E(VDW )=20.306     E(CDIH)=48.351     E(NOE )=22.173     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1707.266        E(kin)=796.576       temperature=993.445    |
 | Etotal =910.690    grad(E)=98.674     E(BOND)=285.864    E(ANGL)=427.802    |
 | E(IMPR)=110.740    E(VDW )=19.767     E(CDIH)=48.731     E(NOE )=17.787     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1712.706        E(kin)=813.906       temperature=1015.058   |
 | Etotal =898.801    grad(E)=96.290     E(BOND)=297.579    E(ANGL)=414.498    |
 | E(IMPR)=103.305    E(VDW )=19.208     E(CDIH)=47.401     E(NOE )=16.810     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1701.481        E(kin)=808.960       temperature=1008.891   |
 | Etotal =892.521    grad(E)=95.013     E(BOND)=312.089    E(ANGL)=400.044    |
 | E(IMPR)=81.377     E(VDW )=19.860     E(CDIH)=53.354     E(NOE )=25.797     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1708.580        E(kin)=878.883       temperature=1096.094   |
 | Etotal =829.698    grad(E)=91.303     E(BOND)=269.205    E(ANGL)=358.607    |
 | E(IMPR)=109.147    E(VDW )=19.338     E(CDIH)=53.204     E(NOE )=20.195     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1733.123        E(kin)=784.750       temperature=978.697    |
 | Etotal =948.373    grad(E)=102.515    E(BOND)=308.761    E(ANGL)=427.977    |
 | E(IMPR)=113.017    E(VDW )=18.512     E(CDIH)=59.189     E(NOE )=20.917     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1714.520        E(kin)=803.285       temperature=1001.812   |
 | Etotal =911.235    grad(E)=94.840     E(BOND)=284.249    E(ANGL)=417.011    |
 | E(IMPR)=107.359    E(VDW )=17.577     E(CDIH)=66.936     E(NOE )=18.103     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1724.776        E(kin)=785.896       temperature=980.126    |
 | Etotal =938.880    grad(E)=99.389     E(BOND)=285.323    E(ANGL)=422.974    |
 | E(IMPR)=129.760    E(VDW )=17.484     E(CDIH)=68.476     E(NOE )=14.864     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1723.780        E(kin)=808.718       temperature=1008.589   |
 | Etotal =915.061    grad(E)=98.475     E(BOND)=315.837    E(ANGL)=384.163    |
 | E(IMPR)=115.250    E(VDW )=17.065     E(CDIH)=66.696     E(NOE )=16.051     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1726.505        E(kin)=719.084       temperature=896.802    |
 | Etotal =1007.421   grad(E)=103.447    E(BOND)=329.338    E(ANGL)=467.449    |
 | E(IMPR)=114.527    E(VDW )=17.863     E(CDIH)=61.092     E(NOE )=17.151     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1727.806        E(kin)=849.652       temperature=1059.639   |
 | Etotal =878.155    grad(E)=98.225     E(BOND)=273.791    E(ANGL)=404.450    |
 | E(IMPR)=110.604    E(VDW )=18.922     E(CDIH)=59.393     E(NOE )=10.995     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1707.975        E(kin)=831.482       temperature=1036.978   |
 | Etotal =876.493    grad(E)=96.441     E(BOND)=302.231    E(ANGL)=397.117    |
 | E(IMPR)=90.661     E(VDW )=20.546     E(CDIH)=49.133     E(NOE )=16.804     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1727.345        E(kin)=797.033       temperature=994.015    |
 | Etotal =930.313    grad(E)=99.487     E(BOND)=330.698    E(ANGL)=401.794    |
 | E(IMPR)=107.711    E(VDW )=21.011     E(CDIH)=54.893     E(NOE )=14.205     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1736.543        E(kin)=765.372       temperature=954.530    |
 | Etotal =971.170    grad(E)=101.137    E(BOND)=301.542    E(ANGL)=460.079    |
 | E(IMPR)=114.538    E(VDW )=22.827     E(CDIH)=55.928     E(NOE )=16.257     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1756.473        E(kin)=828.332       temperature=1033.049   |
 | Etotal =928.142    grad(E)=94.618     E(BOND)=291.019    E(ANGL)=383.963    |
 | E(IMPR)=138.960    E(VDW )=24.781     E(CDIH)=48.382     E(NOE )=41.037     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1742.056        E(kin)=815.152       temperature=1016.612   |
 | Etotal =926.904    grad(E)=95.438     E(BOND)=279.598    E(ANGL)=423.378    |
 | E(IMPR)=124.368    E(VDW )=24.671     E(CDIH)=45.945     E(NOE )=28.943     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1737.698        E(kin)=804.033       temperature=1002.745   |
 | Etotal =933.665    grad(E)=97.408     E(BOND)=273.972    E(ANGL)=458.047    |
 | E(IMPR)=107.375    E(VDW )=22.849     E(CDIH)=47.122     E(NOE )=24.301     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1724.699        E(kin)=790.487       temperature=985.851    |
 | Etotal =934.212    grad(E)=97.360     E(BOND)=299.934    E(ANGL)=418.712    |
 | E(IMPR)=124.441    E(VDW )=24.175     E(CDIH)=54.006     E(NOE )=12.945     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1730.058        E(kin)=803.127       temperature=1001.615   |
 | Etotal =926.932    grad(E)=95.673     E(BOND)=324.953    E(ANGL)=383.503    |
 | E(IMPR)=114.693    E(VDW )=23.812     E(CDIH)=54.736     E(NOE )=25.235     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1749.873        E(kin)=793.104       temperature=989.115    |
 | Etotal =956.770    grad(E)=103.103    E(BOND)=284.679    E(ANGL)=469.435    |
 | E(IMPR)=88.240     E(VDW )=22.359     E(CDIH)=57.319     E(NOE )=34.739     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1728.479        E(kin)=835.596       temperature=1042.109   |
 | Etotal =892.883    grad(E)=95.224     E(BOND)=236.951    E(ANGL)=450.442    |
 | E(IMPR)=108.960    E(VDW )=23.235     E(CDIH)=56.607     E(NOE )=16.688     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1756.931        E(kin)=767.275       temperature=956.903    |
 | Etotal =989.656    grad(E)=102.591    E(BOND)=318.102    E(ANGL)=458.720    |
 | E(IMPR)=103.175    E(VDW )=23.762     E(CDIH)=58.871     E(NOE )=27.026     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1737.125        E(kin)=762.174       temperature=950.541    |
 | Etotal =974.951    grad(E)=100.532    E(BOND)=343.113    E(ANGL)=423.829    |
 | E(IMPR)=110.112    E(VDW )=21.506     E(CDIH)=64.962     E(NOE )=11.429     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1757.104        E(kin)=826.067       temperature=1030.225   |
 | Etotal =931.037    grad(E)=99.864     E(BOND)=293.530    E(ANGL)=424.159    |
 | E(IMPR)=105.743    E(VDW )=20.854     E(CDIH)=63.990     E(NOE )=22.761     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1741.493        E(kin)=808.888       temperature=1008.801   |
 | Etotal =932.605    grad(E)=97.550     E(BOND)=284.546    E(ANGL)=453.481    |
 | E(IMPR)=92.487     E(VDW )=20.657     E(CDIH)=62.504     E(NOE )=18.931     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1752.646        E(kin)=831.472       temperature=1036.965   |
 | Etotal =921.174    grad(E)=96.498     E(BOND)=310.000    E(ANGL)=403.514    |
 | E(IMPR)=104.418    E(VDW )=19.357     E(CDIH)=63.688     E(NOE )=20.197     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1740.795        E(kin)=773.478       temperature=964.639    |
 | Etotal =967.317    grad(E)=97.929     E(BOND)=314.098    E(ANGL)=447.564    |
 | E(IMPR)=104.894    E(VDW )=20.818     E(CDIH)=51.651     E(NOE )=28.292     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1721.631        E(kin)=849.390       temperature=1059.312   |
 | Etotal =872.241    grad(E)=91.229     E(BOND)=289.628    E(ANGL)=395.649    |
 | E(IMPR)=90.827     E(VDW )=20.615     E(CDIH)=53.266     E(NOE )=22.255     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1742.496        E(kin)=803.389       temperature=1001.942   |
 | Etotal =939.107    grad(E)=97.325     E(BOND)=332.598    E(ANGL)=419.783    |
 | E(IMPR)=91.307     E(VDW )=21.140     E(CDIH)=51.151     E(NOE )=23.129     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1712.840        E(kin)=848.757       temperature=1058.522   |
 | Etotal =864.083    grad(E)=94.972     E(BOND)=264.194    E(ANGL)=421.729    |
 | E(IMPR)=82.338     E(VDW )=21.360     E(CDIH)=51.932     E(NOE )=22.530     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1714.778        E(kin)=842.493       temperature=1050.711   |
 | Etotal =872.285    grad(E)=98.901     E(BOND)=227.942    E(ANGL)=452.721    |
 | E(IMPR)=100.864    E(VDW )=20.218     E(CDIH)=54.367     E(NOE )=16.174     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1710.764        E(kin)=795.346       temperature=991.912    |
 | Etotal =915.418    grad(E)=100.364    E(BOND)=266.563    E(ANGL)=464.954    |
 | E(IMPR)=98.984     E(VDW )=18.778     E(CDIH)=52.475     E(NOE )=13.663     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1741.180        E(kin)=795.769       temperature=992.439    |
 | Etotal =945.411    grad(E)=101.070    E(BOND)=302.902    E(ANGL)=476.234    |
 | E(IMPR)=76.899     E(VDW )=18.918     E(CDIH)=54.834     E(NOE )=15.623     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1711.348        E(kin)=766.700       temperature=956.185    |
 | Etotal =944.649    grad(E)=97.067     E(BOND)=331.405    E(ANGL)=424.912    |
 | E(IMPR)=91.045     E(VDW )=18.131     E(CDIH)=55.548     E(NOE )=23.608     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1702.696        E(kin)=783.006       temperature=976.522    |
 | Etotal =919.690    grad(E)=93.196     E(BOND)=286.512    E(ANGL)=466.373    |
 | E(IMPR)=77.976     E(VDW )=17.426     E(CDIH)=59.053     E(NOE )=12.350     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1748.815        E(kin)=752.151       temperature=938.042    |
 | Etotal =996.663    grad(E)=99.594     E(BOND)=340.624    E(ANGL)=444.267    |
 | E(IMPR)=105.685    E(VDW )=16.377     E(CDIH)=60.589     E(NOE )=29.122     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1703.034        E(kin)=803.138       temperature=1001.629   |
 | Etotal =899.897    grad(E)=99.928     E(BOND)=285.509    E(ANGL)=415.886    |
 | E(IMPR)=99.554     E(VDW )=15.709     E(CDIH)=56.165     E(NOE )=27.074     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1703.659        E(kin)=810.381       temperature=1010.663   |
 | Etotal =893.277    grad(E)=94.774     E(BOND)=286.492    E(ANGL)=422.726    |
 | E(IMPR)=95.990     E(VDW )=15.552     E(CDIH)=61.331     E(NOE )=11.187     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1713.731        E(kin)=801.144       temperature=999.142    |
 | Etotal =912.587    grad(E)=96.421     E(BOND)=324.469    E(ANGL)=389.422    |
 | E(IMPR)=110.571    E(VDW )=16.836     E(CDIH)=58.552     E(NOE )=12.737     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1733.981        E(kin)=818.225       temperature=1020.446   |
 | Etotal =915.755    grad(E)=98.958     E(BOND)=269.976    E(ANGL)=438.979    |
 | E(IMPR)=107.964    E(VDW )=19.417     E(CDIH)=70.657     E(NOE )=8.762      |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1756.890        E(kin)=820.346       temperature=1023.091   |
 | Etotal =936.543    grad(E)=98.896     E(BOND)=334.729    E(ANGL)=380.894    |
 | E(IMPR)=118.004    E(VDW )=19.967     E(CDIH)=64.050     E(NOE )=18.899     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=4189.914        E(kin)=809.311       temperature=1009.328   |
 | Etotal =3380.603   grad(E)=120.749    E(BOND)=303.254    E(ANGL)=410.392    |
 | E(IMPR)=94.690     E(VDW )=14.247     E(CDIH)=2539.117   E(NOE )=18.903     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1395.450        E(kin)=771.689       temperature=962.408    |
 | Etotal =623.761    grad(E)=58.190     E(BOND)=141.535    E(ANGL)=277.298    |
 | E(IMPR)=54.876     E(VDW )=16.942     E(CDIH)=39.498     E(NOE )=93.612     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01306     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1401.391        E(kin)=771.689       temperature=962.408    |
 | Etotal =629.702    grad(E)=58.191     E(BOND)=141.535    E(ANGL)=277.298    |
 | E(IMPR)=54.876     E(VDW )=22.883     E(CDIH)=39.498     E(NOE )=93.612     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1451.759        E(kin)=744.005       temperature=927.882    |
 | Etotal =707.754    grad(E)=61.691     E(BOND)=169.617    E(ANGL)=302.412    |
 | E(IMPR)=61.647     E(VDW )=31.461     E(CDIH)=27.386     E(NOE )=115.230    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03098     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1463.000        E(kin)=744.005       temperature=927.882    |
 | Etotal =718.995    grad(E)=61.692     E(BOND)=169.617    E(ANGL)=302.412    |
 | E(IMPR)=61.647     E(VDW )=42.703     E(CDIH)=27.386     E(NOE )=115.230    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1400.804        E(kin)=676.775       temperature=844.036    |
 | Etotal =724.030    grad(E)=60.649     E(BOND)=178.252    E(ANGL)=269.608    |
 | E(IMPR)=79.971     E(VDW )=20.357     E(CDIH)=48.074     E(NOE )=127.767    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992984     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1407.740        E(kin)=676.775       temperature=844.036    |
 | Etotal =730.965    grad(E)=60.646     E(BOND)=178.252    E(ANGL)=269.608    |
 | E(IMPR)=79.971     E(VDW )=27.293     E(CDIH)=48.074     E(NOE )=127.767    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1268.931        E(kin)=633.489       temperature=790.053    |
 | Etotal =635.442    grad(E)=61.853     E(BOND)=173.077    E(ANGL)=266.145    |
 | E(IMPR)=64.304     E(VDW )=13.714     E(CDIH)=33.877     E(NOE )=84.324     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987566     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1273.085        E(kin)=633.489       temperature=790.053    |
 | Etotal =639.596    grad(E)=61.856     E(BOND)=173.077    E(ANGL)=266.145    |
 | E(IMPR)=64.304     E(VDW )=17.868     E(CDIH)=33.877     E(NOE )=84.324     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1271.914        E(kin)=592.922       temperature=739.460    |
 | Etotal =678.991    grad(E)=60.120     E(BOND)=175.785    E(ANGL)=291.197    |
 | E(IMPR)=52.340     E(VDW )=24.054     E(CDIH)=24.588     E(NOE )=111.028    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.985947     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1279.537        E(kin)=592.922       temperature=739.460    |
 | Etotal =686.615    grad(E)=60.116     E(BOND)=175.785    E(ANGL)=291.197    |
 | E(IMPR)=52.340     E(VDW )=31.677     E(CDIH)=24.588     E(NOE )=111.028    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1195.401        E(kin)=596.833       temperature=744.337    |
 | Etotal =598.568    grad(E)=59.963     E(BOND)=165.650    E(ANGL)=260.054    |
 | E(IMPR)=55.981     E(VDW )=22.217     E(CDIH)=35.550     E(NOE )=59.117     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06334     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1202.005        E(kin)=596.833       temperature=744.337    |
 | Etotal =605.173    grad(E)=59.975     E(BOND)=165.650    E(ANGL)=260.054    |
 | E(IMPR)=55.981     E(VDW )=28.822     E(CDIH)=35.550     E(NOE )=59.117     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1134.628        E(kin)=520.097       temperature=648.637    |
 | Etotal =614.530    grad(E)=61.788     E(BOND)=144.831    E(ANGL)=264.626    |
 | E(IMPR)=51.444     E(VDW )=24.836     E(CDIH)=35.306     E(NOE )=93.488     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997903     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1141.691        E(kin)=520.097       temperature=648.637    |
 | Etotal =621.593    grad(E)=61.800     E(BOND)=144.831    E(ANGL)=264.626    |
 | E(IMPR)=51.444     E(VDW )=31.899     E(CDIH)=35.306     E(NOE )=93.488     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1041.808        E(kin)=485.056       temperature=604.935    |
 | Etotal =556.752    grad(E)=65.232     E(BOND)=142.563    E(ANGL)=208.019    |
 | E(IMPR)=75.518     E(VDW )=30.680     E(CDIH)=23.018     E(NOE )=76.954     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00823     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1050.257        E(kin)=485.056       temperature=604.935    |
 | Etotal =565.201    grad(E)=65.235     E(BOND)=142.563    E(ANGL)=208.019    |
 | E(IMPR)=75.518     E(VDW )=39.129     E(CDIH)=23.018     E(NOE )=76.954     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1005.865        E(kin)=443.527       temperature=553.143    |
 | Etotal =562.338    grad(E)=62.602     E(BOND)=151.390    E(ANGL)=206.596    |
 | E(IMPR)=46.235     E(VDW )=35.788     E(CDIH)=27.898     E(NOE )=94.431     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00571     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1016.227        E(kin)=443.527       temperature=553.143    |
 | Etotal =572.700    grad(E)=62.610     E(BOND)=151.390    E(ANGL)=206.596    |
 | E(IMPR)=46.235     E(VDW )=46.150     E(CDIH)=27.898     E(NOE )=94.431     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=946.826         E(kin)=404.422       temperature=504.372    |
 | Etotal =542.405    grad(E)=62.191     E(BOND)=140.161    E(ANGL)=211.855    |
 | E(IMPR)=51.370     E(VDW )=42.611     E(CDIH)=23.209     E(NOE )=73.198     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00874     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=958.030         E(kin)=404.422       temperature=504.372    |
 | Etotal =553.608    grad(E)=62.218     E(BOND)=140.161    E(ANGL)=211.855    |
 | E(IMPR)=51.370     E(VDW )=53.814     E(CDIH)=23.209     E(NOE )=73.198     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=833.002         E(kin)=374.027       temperature=466.466    |
 | Etotal =458.974    grad(E)=58.195     E(BOND)=111.717    E(ANGL)=170.650    |
 | E(IMPR)=47.933     E(VDW )=31.034     E(CDIH)=20.692     E(NOE )=76.949     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03659     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=839.347         E(kin)=374.027       temperature=466.466    |
 | Etotal =465.320    grad(E)=58.220     E(BOND)=111.717    E(ANGL)=170.650    |
 | E(IMPR)=47.933     E(VDW )=37.379     E(CDIH)=20.692     E(NOE )=76.949     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=761.007         E(kin)=333.040       temperature=415.349    |
 | Etotal =427.968    grad(E)=53.699     E(BOND)=112.762    E(ANGL)=157.861    |
 | E(IMPR)=30.548     E(VDW )=35.068     E(CDIH)=27.448     E(NOE )=64.281     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03837     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=768.389         E(kin)=333.040       temperature=415.349    |
 | Etotal =435.349    grad(E)=53.710     E(BOND)=112.762    E(ANGL)=157.861    |
 | E(IMPR)=30.548     E(VDW )=42.450     E(CDIH)=27.448     E(NOE )=64.281     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=692.248         E(kin)=279.378       temperature=348.424    |
 | Etotal =412.871    grad(E)=53.144     E(BOND)=103.122    E(ANGL)=142.509    |
 | E(IMPR)=41.699     E(VDW )=29.807     E(CDIH)=6.641      E(NOE )=89.093     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995498     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=697.467         E(kin)=279.378       temperature=348.424    |
 | Etotal =418.090    grad(E)=53.192     E(BOND)=103.122    E(ANGL)=142.509    |
 | E(IMPR)=41.699     E(VDW )=35.026     E(CDIH)=6.641      E(NOE )=89.093     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=609.942         E(kin)=231.357       temperature=288.535    |
 | Etotal =378.585    grad(E)=52.515     E(BOND)=85.196     E(ANGL)=135.676    |
 | E(IMPR)=46.966     E(VDW )=17.020     E(CDIH)=21.208     E(NOE )=72.520     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.961784     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=612.011         E(kin)=231.357       temperature=288.535    |
 | Etotal =380.655    grad(E)=52.517     E(BOND)=85.196     E(ANGL)=135.676    |
 | E(IMPR)=46.966     E(VDW )=19.089     E(CDIH)=21.208     E(NOE )=72.520     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=531.082         E(kin)=209.999       temperature=261.899    |
 | Etotal =321.084    grad(E)=45.909     E(BOND)=73.258     E(ANGL)=115.619    |
 | E(IMPR)=30.516     E(VDW )=14.223     E(CDIH)=16.046     E(NOE )=71.421     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04760     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=530.468         E(kin)=209.999       temperature=261.899    |
 | Etotal =320.469    grad(E)=45.892     E(BOND)=73.258     E(ANGL)=115.619    |
 | E(IMPR)=30.516     E(VDW )=13.609     E(CDIH)=16.046     E(NOE )=71.421     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=438.830         E(kin)=150.665       temperature=187.901    |
 | Etotal =288.164    grad(E)=42.167     E(BOND)=60.371     E(ANGL)=104.192    |
 | E(IMPR)=25.859     E(VDW )=11.453     E(CDIH)=18.918     E(NOE )=67.372     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.939507     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=438.335         E(kin)=150.665       temperature=187.901    |
 | Etotal =287.670    grad(E)=42.160     E(BOND)=60.371     E(ANGL)=104.192    |
 | E(IMPR)=25.859     E(VDW )=10.958     E(CDIH)=18.918     E(NOE )=67.372     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=359.145         E(kin)=122.955       temperature=153.343    |
 | Etotal =236.190    grad(E)=34.840     E(BOND)=44.382     E(ANGL)=79.672     |
 | E(IMPR)=17.525     E(VDW )=4.719      E(CDIH)=23.365     E(NOE )=66.527     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02229     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=357.715         E(kin)=122.955       temperature=153.343    |
 | Etotal =234.760    grad(E)=34.795     E(BOND)=44.382     E(ANGL)=79.672     |
 | E(IMPR)=17.525     E(VDW )=3.289      E(CDIH)=23.365     E(NOE )=66.527     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=277.128         E(kin)=84.870        temperature=105.845    |
 | Etotal =192.259    grad(E)=27.303     E(BOND)=27.860     E(ANGL)=61.359     |
 | E(IMPR)=14.674     E(VDW )=2.799      E(CDIH)=15.771     E(NOE )=69.795     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05845     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =152.474    grad(E)=3.530      E(BOND)=5.767      E(ANGL)=29.092     |
 | E(IMPR)=5.206      E(VDW )=28.990     E(CDIH)=15.566     E(NOE )=67.853     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =145.952    grad(E)=2.206      E(BOND)=5.581      E(ANGL)=26.722     |
 | E(IMPR)=4.723      E(VDW )=25.010     E(CDIH)=15.253     E(NOE )=68.663     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =142.748    grad(E)=1.535      E(BOND)=5.647      E(ANGL)=25.862     |
 | E(IMPR)=4.503      E(VDW )=22.970     E(CDIH)=14.550     E(NOE )=69.216     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =140.549    grad(E)=1.603      E(BOND)=5.430      E(ANGL)=24.978     |
 | E(IMPR)=4.611      E(VDW )=22.334     E(CDIH)=15.004     E(NOE )=68.192     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0001 -----------------------
 | Etotal =139.194    grad(E)=1.343      E(BOND)=5.283      E(ANGL)=24.168     |
 | E(IMPR)=4.543      E(VDW )=21.907     E(CDIH)=15.085     E(NOE )=68.209     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =137.278    grad(E)=1.382      E(BOND)=4.917      E(ANGL)=23.584     |
 | E(IMPR)=4.379      E(VDW )=20.239     E(CDIH)=14.131     E(NOE )=70.028     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =135.819    grad(E)=1.500      E(BOND)=4.798      E(ANGL)=23.243     |
 | E(IMPR)=4.256      E(VDW )=18.964     E(CDIH)=13.485     E(NOE )=71.073     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =134.196    grad(E)=1.063      E(BOND)=5.024      E(ANGL)=23.183     |
 | E(IMPR)=4.088      E(VDW )=17.569     E(CDIH)=14.024     E(NOE )=70.307     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =133.069    grad(E)=1.195      E(BOND)=5.007      E(ANGL)=23.288     |
 | E(IMPR)=3.986      E(VDW )=16.624     E(CDIH)=14.025     E(NOE )=70.139     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =132.084    grad(E)=0.801      E(BOND)=4.740      E(ANGL)=22.709     |
 | E(IMPR)=3.955      E(VDW )=16.148     E(CDIH)=13.258     E(NOE )=71.273     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =131.530    grad(E)=0.767      E(BOND)=4.715      E(ANGL)=22.661     |
 | E(IMPR)=3.932      E(VDW )=15.757     E(CDIH)=12.752     E(NOE )=71.714     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =131.091    grad(E)=0.767      E(BOND)=4.760      E(ANGL)=22.755     |
 | E(IMPR)=4.009      E(VDW )=15.481     E(CDIH)=12.617     E(NOE )=71.471     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0001 -----------------------
 | Etotal =130.797    grad(E)=0.588      E(BOND)=4.691      E(ANGL)=22.959     |
 | E(IMPR)=3.895      E(VDW )=15.227     E(CDIH)=12.868     E(NOE )=71.156     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =130.563    grad(E)=0.369      E(BOND)=4.685      E(ANGL)=23.062     |
 | E(IMPR)=3.853      E(VDW )=15.072     E(CDIH)=13.015     E(NOE )=70.876     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =130.461    grad(E)=0.409      E(BOND)=4.693      E(ANGL)=22.935     |
 | E(IMPR)=3.928      E(VDW )=15.023     E(CDIH)=13.099     E(NOE )=70.783     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =130.304    grad(E)=0.359      E(BOND)=4.666      E(ANGL)=22.675     |
 | E(IMPR)=3.952      E(VDW )=15.130     E(CDIH)=13.118     E(NOE )=70.763     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =130.206    grad(E)=0.291      E(BOND)=4.616      E(ANGL)=22.605     |
 | E(IMPR)=3.891      E(VDW )=15.119     E(CDIH)=13.260     E(NOE )=70.714     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =130.095    grad(E)=0.301      E(BOND)=4.588      E(ANGL)=22.596     |
 | E(IMPR)=3.841      E(VDW )=14.900     E(CDIH)=13.484     E(NOE )=70.686     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =129.967    grad(E)=0.406      E(BOND)=4.660      E(ANGL)=22.614     |
 | E(IMPR)=3.805      E(VDW )=14.768     E(CDIH)=13.542     E(NOE )=70.577     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =129.830    grad(E)=0.415      E(BOND)=4.721      E(ANGL)=22.573     |
 | E(IMPR)=3.814      E(VDW )=14.768     E(CDIH)=13.468     E(NOE )=70.486     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0001 -----------------------
 | Etotal =129.669    grad(E)=0.451      E(BOND)=4.664      E(ANGL)=22.523     |
 | E(IMPR)=3.744      E(VDW )=14.837     E(CDIH)=13.441     E(NOE )=70.460     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =129.508    grad(E)=0.433      E(BOND)=4.669      E(ANGL)=22.425     |
 | E(IMPR)=3.724      E(VDW )=14.800     E(CDIH)=13.555     E(NOE )=70.336     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =129.354    grad(E)=0.450      E(BOND)=4.718      E(ANGL)=22.579     |
 | E(IMPR)=3.721      E(VDW )=14.553     E(CDIH)=13.370     E(NOE )=70.413     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =129.171    grad(E)=0.413      E(BOND)=4.720      E(ANGL)=22.606     |
 | E(IMPR)=3.731      E(VDW )=14.280     E(CDIH)=13.245     E(NOE )=70.590     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0001 -----------------------
 | Etotal =128.999    grad(E)=0.468      E(BOND)=4.618      E(ANGL)=22.792     |
 | E(IMPR)=3.770      E(VDW )=14.223     E(CDIH)=13.214     E(NOE )=70.383     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =128.782    grad(E)=0.434      E(BOND)=4.662      E(ANGL)=22.821     |
 | E(IMPR)=3.766      E(VDW )=14.113     E(CDIH)=13.134     E(NOE )=70.287     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =128.607    grad(E)=0.557      E(BOND)=4.696      E(ANGL)=22.745     |
 | E(IMPR)=3.782      E(VDW )=13.949     E(CDIH)=12.944     E(NOE )=70.491     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =128.341    grad(E)=0.424      E(BOND)=4.719      E(ANGL)=22.964     |
 | E(IMPR)=3.814      E(VDW )=13.418     E(CDIH)=12.950     E(NOE )=70.476     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =128.122    grad(E)=0.538      E(BOND)=4.622      E(ANGL)=23.067     |
 | E(IMPR)=3.685      E(VDW )=13.198     E(CDIH)=12.955     E(NOE )=70.595     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.921    grad(E)=0.589      E(BOND)=4.614      E(ANGL)=23.035     |
 | E(IMPR)=3.632      E(VDW )=13.237     E(CDIH)=12.945     E(NOE )=70.458     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =127.702    grad(E)=0.462      E(BOND)=4.470      E(ANGL)=22.714     |
 | E(IMPR)=3.564      E(VDW )=13.399     E(CDIH)=13.024     E(NOE )=70.531     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.507    grad(E)=0.445      E(BOND)=4.550      E(ANGL)=22.276     |
 | E(IMPR)=3.560      E(VDW )=13.445     E(CDIH)=13.104     E(NOE )=70.572     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =127.348    grad(E)=0.372      E(BOND)=4.545      E(ANGL)=22.132     |
 | E(IMPR)=3.518      E(VDW )=13.412     E(CDIH)=13.132     E(NOE )=70.609     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.204    grad(E)=0.314      E(BOND)=4.517      E(ANGL)=22.140     |
 | E(IMPR)=3.436      E(VDW )=13.376     E(CDIH)=13.241     E(NOE )=70.494     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =127.079    grad(E)=0.325      E(BOND)=4.548      E(ANGL)=22.104     |
 | E(IMPR)=3.475      E(VDW )=13.248     E(CDIH)=13.468     E(NOE )=70.237     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.945    grad(E)=0.303      E(BOND)=4.552      E(ANGL)=22.305     |
 | E(IMPR)=3.476      E(VDW )=13.117     E(CDIH)=13.533     E(NOE )=69.961     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =126.811    grad(E)=0.405      E(BOND)=4.600      E(ANGL)=22.297     |
 | E(IMPR)=3.446      E(VDW )=13.101     E(CDIH)=13.572     E(NOE )=69.795     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =126.723    grad(E)=0.289      E(BOND)=4.665      E(ANGL)=22.175     |
 | E(IMPR)=3.439      E(VDW )=13.134     E(CDIH)=13.634     E(NOE )=69.675     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =126.629    grad(E)=0.272      E(BOND)=4.717      E(ANGL)=21.906     |
 | E(IMPR)=3.440      E(VDW )=13.387     E(CDIH)=13.746     E(NOE )=69.434     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =126.540    grad(E)=0.446      E(BOND)=4.605      E(ANGL)=21.771     |
 | E(IMPR)=3.426      E(VDW )=13.550     E(CDIH)=13.675     E(NOE )=69.514     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    40 ==========
 set-i-atoms
               5    ILE  HN  
 set-j-atoms
               5    ILE  HB  
 R=   3.349 NOE= 2.80 (- 1.00/+ 0.00) Delta=  -0.549  E(NOE)=  14.959
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.154 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.154  E(NOE)=  45.183

 NOEPRI: RMS diff. =   0.093,  #(violat.> 0.5)=     2 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.093,  #(viol.> 0.5)=     2 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.926538E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to    2.00000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -52.043  Energy=    0.020 C=    1.000 Equil=  -70.065 Delta=   -8.022
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
      7    SER  N   
 Dihedral=  163.097  Energy=    0.010 C=    1.000 Equil=  147.356 Delta=   -5.741
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.168  Energy=    0.034 C=    1.000 Equil=  -31.762 Delta=  -10.594
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   3.058
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    3.05816     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.411465E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.537
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.536830     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.397
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.396600     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_91.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_91.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    92.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  921428682.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.32825     -0.12404     -0.38515
         ang. mom. [amu A/ps]  : -14786.38719-115253.58000  47773.44580
         kin. ener. [Kcal/mol] :      8.72679
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1606.741        E(kin)=827.213       temperature=1031.654   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2061.119        E(kin)=790.350       temperature=985.681    |
 | Etotal =1270.769   grad(E)=66.250     E(BOND)=270.517    E(ANGL)=445.979    |
 | E(IMPR)=88.801     E(VDW )=11.288     E(CDIH)=152.652    E(NOE )=301.533    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1893.735        E(kin)=871.069       temperature=1086.349   |
 | Etotal =1022.666   grad(E)=60.078     E(BOND)=223.254    E(ANGL)=346.351    |
 | E(IMPR)=86.960     E(VDW )=14.877     E(CDIH)=114.272    E(NOE )=236.952    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1821.841        E(kin)=779.604       temperature=972.279    |
 | Etotal =1042.237   grad(E)=61.164     E(BOND)=228.074    E(ANGL)=426.769    |
 | E(IMPR)=82.269     E(VDW )=18.258     E(CDIH)=105.987    E(NOE )=180.880    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1783.325        E(kin)=803.408       temperature=1001.966   |
 | Etotal =979.917    grad(E)=60.900     E(BOND)=216.786    E(ANGL)=359.175    |
 | E(IMPR)=83.821     E(VDW )=19.015     E(CDIH)=110.242    E(NOE )=190.878    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1777.903        E(kin)=823.029       temperature=1026.437   |
 | Etotal =954.873    grad(E)=57.115     E(BOND)=203.867    E(ANGL)=389.606    |
 | E(IMPR)=91.886     E(VDW )=20.784     E(CDIH)=94.129     E(NOE )=154.602    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1737.862        E(kin)=810.920       temperature=1011.334   |
 | Etotal =926.943    grad(E)=58.934     E(BOND)=227.539    E(ANGL)=350.499    |
 | E(IMPR)=99.208     E(VDW )=23.305     E(CDIH)=82.275     E(NOE )=144.117    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1776.076        E(kin)=784.805       temperature=978.766    |
 | Etotal =991.271    grad(E)=59.426     E(BOND)=239.083    E(ANGL)=429.492    |
 | E(IMPR)=62.721     E(VDW )=21.383     E(CDIH)=91.454     E(NOE )=147.137    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1761.583        E(kin)=772.801       temperature=963.795    |
 | Etotal =988.782    grad(E)=60.476     E(BOND)=231.577    E(ANGL)=427.461    |
 | E(IMPR)=91.421     E(VDW )=20.420     E(CDIH)=89.255     E(NOE )=128.647    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1735.626        E(kin)=782.026       temperature=975.300    |
 | Etotal =953.600    grad(E)=60.229     E(BOND)=230.214    E(ANGL)=406.929    |
 | E(IMPR)=73.745     E(VDW )=21.484     E(CDIH)=86.089     E(NOE )=135.139    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1737.457        E(kin)=801.376       temperature=999.431    |
 | Etotal =936.081    grad(E)=61.028     E(BOND)=230.636    E(ANGL)=398.436    |
 | E(IMPR)=85.875     E(VDW )=19.955     E(CDIH)=89.402     E(NOE )=111.777    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1662.371        E(kin)=808.205       temperature=1007.949   |
 | Etotal =854.166    grad(E)=60.073     E(BOND)=217.510    E(ANGL)=355.961    |
 | E(IMPR)=80.958     E(VDW )=19.681     E(CDIH)=92.108     E(NOE )=87.946     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1629.145        E(kin)=768.528       temperature=958.466    |
 | Etotal =860.617    grad(E)=59.914     E(BOND)=220.570    E(ANGL)=362.230    |
 | E(IMPR)=101.064    E(VDW )=16.571     E(CDIH)=107.114    E(NOE )=53.068     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1602.555        E(kin)=815.125       temperature=1016.579   |
 | Etotal =787.430    grad(E)=55.548     E(BOND)=205.205    E(ANGL)=361.949    |
 | E(IMPR)=95.133     E(VDW )=17.028     E(CDIH)=73.647     E(NOE )=34.469     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1561.483        E(kin)=753.529       temperature=939.760    |
 | Etotal =807.954    grad(E)=59.415     E(BOND)=218.279    E(ANGL)=383.557    |
 | E(IMPR)=64.526     E(VDW )=17.082     E(CDIH)=79.810     E(NOE )=44.700     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1569.343        E(kin)=844.831       temperature=1053.627   |
 | Etotal =724.511    grad(E)=55.972     E(BOND)=186.646    E(ANGL)=333.160    |
 | E(IMPR)=66.689     E(VDW )=20.190     E(CDIH)=78.623     E(NOE )=39.203     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1550.497        E(kin)=810.823       temperature=1011.214   |
 | Etotal =739.674    grad(E)=58.322     E(BOND)=233.676    E(ANGL)=298.936    |
 | E(IMPR)=82.023     E(VDW )=20.110     E(CDIH)=66.559     E(NOE )=38.370     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1493.020        E(kin)=848.165       temperature=1057.784   |
 | Etotal =644.855    grad(E)=56.392     E(BOND)=203.228    E(ANGL)=293.478    |
 | E(IMPR)=62.413     E(VDW )=24.308     E(CDIH)=49.218     E(NOE )=12.210     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1515.792        E(kin)=842.497       temperature=1050.716   |
 | Etotal =673.295    grad(E)=54.775     E(BOND)=180.208    E(ANGL)=334.502    |
 | E(IMPR)=65.438     E(VDW )=24.587     E(CDIH)=56.012     E(NOE )=12.549     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1509.100        E(kin)=793.212       temperature=989.250    |
 | Etotal =715.889    grad(E)=57.240     E(BOND)=190.377    E(ANGL)=347.523    |
 | E(IMPR)=81.692     E(VDW )=24.374     E(CDIH)=54.507     E(NOE )=17.415     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1545.496        E(kin)=845.459       temperature=1054.410   |
 | Etotal =700.037    grad(E)=54.905     E(BOND)=192.653    E(ANGL)=319.101    |
 | E(IMPR)=92.691     E(VDW )=26.084     E(CDIH)=36.159     E(NOE )=33.350     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1582.906        E(kin)=815.365       temperature=1016.878   |
 | Etotal =767.541    grad(E)=58.461     E(BOND)=225.089    E(ANGL)=381.393    |
 | E(IMPR)=80.007     E(VDW )=26.847     E(CDIH)=27.404     E(NOE )=26.801     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1556.142        E(kin)=804.111       temperature=1002.842   |
 | Etotal =752.031    grad(E)=58.164     E(BOND)=204.747    E(ANGL)=366.905    |
 | E(IMPR)=95.317     E(VDW )=24.689     E(CDIH)=24.569     E(NOE )=35.804     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1565.987        E(kin)=784.204       temperature=978.016    |
 | Etotal =781.783    grad(E)=59.596     E(BOND)=222.545    E(ANGL)=397.140    |
 | E(IMPR)=70.125     E(VDW )=23.733     E(CDIH)=41.195     E(NOE )=27.045     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1542.989        E(kin)=798.626       temperature=996.002    |
 | Etotal =744.363    grad(E)=61.764     E(BOND)=227.203    E(ANGL)=376.811    |
 | E(IMPR)=65.515     E(VDW )=19.945     E(CDIH)=36.145     E(NOE )=18.743     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1488.335        E(kin)=764.135       temperature=952.987    |
 | Etotal =724.200    grad(E)=58.245     E(BOND)=210.303    E(ANGL)=351.142    |
 | E(IMPR)=71.805     E(VDW )=17.091     E(CDIH)=36.565     E(NOE )=37.294     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1584.681        E(kin)=751.170       temperature=936.817    |
 | Etotal =833.511    grad(E)=60.051     E(BOND)=243.899    E(ANGL)=380.093    |
 | E(IMPR)=85.221     E(VDW )=18.790     E(CDIH)=59.867     E(NOE )=45.640     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1576.453        E(kin)=833.195       temperature=1039.114   |
 | Etotal =743.258    grad(E)=60.285     E(BOND)=233.934    E(ANGL)=327.740    |
 | E(IMPR)=74.481     E(VDW )=18.874     E(CDIH)=60.394     E(NOE )=27.835     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1567.980        E(kin)=792.894       temperature=988.854    |
 | Etotal =775.085    grad(E)=59.370     E(BOND)=197.799    E(ANGL)=370.505    |
 | E(IMPR)=91.974     E(VDW )=20.154     E(CDIH)=65.577     E(NOE )=29.076     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1560.816        E(kin)=809.860       temperature=1010.013   |
 | Etotal =750.956    grad(E)=59.637     E(BOND)=197.495    E(ANGL)=350.765    |
 | E(IMPR)=110.588    E(VDW )=19.623     E(CDIH)=58.894     E(NOE )=13.591     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1578.775        E(kin)=808.925       temperature=1008.847   |
 | Etotal =769.849    grad(E)=61.614     E(BOND)=226.573    E(ANGL)=362.292    |
 | E(IMPR)=79.492     E(VDW )=23.143     E(CDIH)=53.593     E(NOE )=24.757     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1580.622        E(kin)=761.829       temperature=950.111    |
 | Etotal =818.793    grad(E)=62.349     E(BOND)=234.592    E(ANGL)=384.559    |
 | E(IMPR)=78.805     E(VDW )=26.389     E(CDIH)=32.596     E(NOE )=61.852     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1636.319        E(kin)=845.798       temperature=1054.832   |
 | Etotal =790.521    grad(E)=57.698     E(BOND)=234.338    E(ANGL)=337.411    |
 | E(IMPR)=124.801    E(VDW )=27.589     E(CDIH)=30.775     E(NOE )=35.608     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1621.640        E(kin)=819.147       temperature=1021.595   |
 | Etotal =802.493    grad(E)=60.795     E(BOND)=246.757    E(ANGL)=349.492    |
 | E(IMPR)=101.845    E(VDW )=29.948     E(CDIH)=46.649     E(NOE )=27.803     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1628.481        E(kin)=815.436       temperature=1016.966   |
 | Etotal =813.046    grad(E)=58.627     E(BOND)=212.890    E(ANGL)=384.767    |
 | E(IMPR)=109.182    E(VDW )=29.092     E(CDIH)=57.589     E(NOE )=19.525     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1602.487        E(kin)=783.030       temperature=976.552    |
 | Etotal =819.457    grad(E)=60.513     E(BOND)=256.212    E(ANGL)=373.378    |
 | E(IMPR)=85.953     E(VDW )=29.695     E(CDIH)=51.530     E(NOE )=22.688     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1629.532        E(kin)=814.171       temperature=1015.389   |
 | Etotal =815.361    grad(E)=62.155     E(BOND)=208.489    E(ANGL)=403.158    |
 | E(IMPR)=91.656     E(VDW )=29.400     E(CDIH)=57.295     E(NOE )=25.363     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1624.508        E(kin)=793.941       temperature=990.160    |
 | Etotal =830.567    grad(E)=62.260     E(BOND)=247.112    E(ANGL)=363.833    |
 | E(IMPR)=96.923     E(VDW )=29.842     E(CDIH)=47.053     E(NOE )=45.803     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1610.080        E(kin)=830.568       temperature=1035.839   |
 | Etotal =779.511    grad(E)=59.847     E(BOND)=214.311    E(ANGL)=356.924    |
 | E(IMPR)=95.454     E(VDW )=29.165     E(CDIH)=28.070     E(NOE )=55.588     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1577.791        E(kin)=804.543       temperature=1003.382   |
 | Etotal =773.248    grad(E)=61.032     E(BOND)=223.323    E(ANGL)=370.083    |
 | E(IMPR)=74.580     E(VDW )=29.725     E(CDIH)=25.907     E(NOE )=49.630     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1554.446        E(kin)=804.075       temperature=1002.798   |
 | Etotal =750.371    grad(E)=61.094     E(BOND)=235.973    E(ANGL)=332.266    |
 | E(IMPR)=68.959     E(VDW )=28.088     E(CDIH)=27.912     E(NOE )=57.173     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1593.196        E(kin)=830.300       temperature=1035.504   |
 | Etotal =762.896    grad(E)=60.364     E(BOND)=231.676    E(ANGL)=361.812    |
 | E(IMPR)=65.745     E(VDW )=29.237     E(CDIH)=29.394     E(NOE )=45.033     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1601.699        E(kin)=799.123       temperature=996.622    |
 | Etotal =802.576    grad(E)=62.503     E(BOND)=266.412    E(ANGL)=387.778    |
 | E(IMPR)=68.113     E(VDW )=30.500     E(CDIH)=25.229     E(NOE )=24.545     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1518.708        E(kin)=805.839       temperature=1004.997   |
 | Etotal =712.870    grad(E)=60.070     E(BOND)=233.347    E(ANGL)=325.392    |
 | E(IMPR)=65.416     E(VDW )=28.338     E(CDIH)=27.244     E(NOE )=33.132     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1554.532        E(kin)=778.121       temperature=970.429    |
 | Etotal =776.411    grad(E)=60.517     E(BOND)=236.326    E(ANGL)=375.474    |
 | E(IMPR)=75.589     E(VDW )=31.526     E(CDIH)=36.736     E(NOE )=20.759     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1581.925        E(kin)=798.456       temperature=995.790    |
 | Etotal =783.469    grad(E)=60.563     E(BOND)=235.011    E(ANGL)=367.890    |
 | E(IMPR)=84.897     E(VDW )=37.545     E(CDIH)=37.658     E(NOE )=20.469     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1595.520        E(kin)=795.078       temperature=991.577    |
 | Etotal =800.442    grad(E)=61.494     E(BOND)=242.783    E(ANGL)=366.294    |
 | E(IMPR)=94.560     E(VDW )=38.001     E(CDIH)=41.190     E(NOE )=17.614     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1599.658        E(kin)=765.025       temperature=954.097    |
 | Etotal =834.633    grad(E)=63.426     E(BOND)=252.237    E(ANGL)=398.436    |
 | E(IMPR)=90.988     E(VDW )=34.864     E(CDIH)=38.811     E(NOE )=19.298     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1583.342        E(kin)=781.884       temperature=975.122    |
 | Etotal =801.458    grad(E)=60.870     E(BOND)=238.795    E(ANGL)=416.061    |
 | E(IMPR)=61.576     E(VDW )=30.786     E(CDIH)=44.620     E(NOE )=9.620      |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1588.395        E(kin)=789.555       temperature=984.689    |
 | Etotal =798.841    grad(E)=62.727     E(BOND)=233.543    E(ANGL)=395.789    |
 | E(IMPR)=81.846     E(VDW )=29.066     E(CDIH)=38.211     E(NOE )=20.386     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1569.040        E(kin)=786.120       temperature=980.405    |
 | Etotal =782.920    grad(E)=62.879     E(BOND)=260.191    E(ANGL)=373.258    |
 | E(IMPR)=68.264     E(VDW )=24.581     E(CDIH)=36.576     E(NOE )=20.049     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1576.677        E(kin)=809.394       temperature=1009.432   |
 | Etotal =767.283    grad(E)=59.913     E(BOND)=241.044    E(ANGL)=357.406    |
 | E(IMPR)=84.295     E(VDW )=22.772     E(CDIH)=43.787     E(NOE )=17.979     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1556.272        E(kin)=793.061       temperature=989.062    |
 | Etotal =763.210    grad(E)=59.818     E(BOND)=245.998    E(ANGL)=363.379    |
 | E(IMPR)=74.088     E(VDW )=21.801     E(CDIH)=47.962     E(NOE )=9.983      |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1545.531        E(kin)=854.347       temperature=1065.494   |
 | Etotal =691.184    grad(E)=57.947     E(BOND)=208.389    E(ANGL)=327.591    |
 | E(IMPR)=73.667     E(VDW )=22.284     E(CDIH)=40.679     E(NOE )=18.575     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1570.012        E(kin)=840.029       temperature=1047.638   |
 | Etotal =729.983    grad(E)=58.075     E(BOND)=223.154    E(ANGL)=339.107    |
 | E(IMPR)=83.889     E(VDW )=19.941     E(CDIH)=33.292     E(NOE )=30.599     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1556.891        E(kin)=844.486       temperature=1053.196   |
 | Etotal =712.405    grad(E)=60.342     E(BOND)=250.040    E(ANGL)=316.828    |
 | E(IMPR)=75.279     E(VDW )=16.499     E(CDIH)=25.888     E(NOE )=27.871     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1536.434        E(kin)=799.559       temperature=997.166    |
 | Etotal =736.876    grad(E)=63.323     E(BOND)=244.576    E(ANGL)=337.586    |
 | E(IMPR)=88.431     E(VDW )=17.145     E(CDIH)=26.672     E(NOE )=22.465     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1572.601        E(kin)=829.763       temperature=1034.835   |
 | Etotal =742.838    grad(E)=58.437     E(BOND)=225.965    E(ANGL)=371.141    |
 | E(IMPR)=81.686     E(VDW )=17.417     E(CDIH)=23.726     E(NOE )=22.903     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1582.675        E(kin)=770.041       temperature=960.353    |
 | Etotal =812.634    grad(E)=63.727     E(BOND)=270.429    E(ANGL)=369.637    |
 | E(IMPR)=93.265     E(VDW )=17.237     E(CDIH)=34.851     E(NOE )=27.215     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1608.328        E(kin)=837.340       temperature=1044.284   |
 | Etotal =770.988    grad(E)=60.618     E(BOND)=197.639    E(ANGL)=384.986    |
 | E(IMPR)=96.203     E(VDW )=17.264     E(CDIH)=41.093     E(NOE )=33.803     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1652.890        E(kin)=789.441       temperature=984.547    |
 | Etotal =863.449    grad(E)=64.817     E(BOND)=259.763    E(ANGL)=404.584    |
 | E(IMPR)=110.581    E(VDW )=15.947     E(CDIH)=31.834     E(NOE )=40.740     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1610.282        E(kin)=801.775       temperature=999.930    |
 | Etotal =808.507    grad(E)=62.596     E(BOND)=241.523    E(ANGL)=407.752    |
 | E(IMPR)=85.868     E(VDW )=15.652     E(CDIH)=22.382     E(NOE )=35.331     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1589.852        E(kin)=765.714       temperature=954.956    |
 | Etotal =824.139    grad(E)=63.122     E(BOND)=232.684    E(ANGL)=427.793    |
 | E(IMPR)=99.079     E(VDW )=16.142     E(CDIH)=22.444     E(NOE )=25.997     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1554.323        E(kin)=780.848       temperature=973.830    |
 | Etotal =773.476    grad(E)=62.391     E(BOND)=249.937    E(ANGL)=373.628    |
 | E(IMPR)=83.494     E(VDW )=16.304     E(CDIH)=28.760     E(NOE )=21.354     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1562.427        E(kin)=808.349       temperature=1008.128   |
 | Etotal =754.078    grad(E)=58.774     E(BOND)=210.197    E(ANGL)=370.185    |
 | E(IMPR)=73.851     E(VDW )=16.750     E(CDIH)=46.519     E(NOE )=36.575     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1594.488        E(kin)=795.448       temperature=992.039    |
 | Etotal =799.040    grad(E)=63.221     E(BOND)=274.385    E(ANGL)=335.966    |
 | E(IMPR)=100.664    E(VDW )=18.649     E(CDIH)=50.198     E(NOE )=19.177     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1586.515        E(kin)=770.697       temperature=961.170    |
 | Etotal =815.819    grad(E)=63.049     E(BOND)=264.145    E(ANGL)=387.318    |
 | E(IMPR)=80.402     E(VDW )=21.029     E(CDIH)=38.839     E(NOE )=24.085     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1592.433        E(kin)=800.646       temperature=998.521    |
 | Etotal =791.788    grad(E)=62.963     E(BOND)=247.445    E(ANGL)=382.422    |
 | E(IMPR)=80.631     E(VDW )=24.385     E(CDIH)=27.551     E(NOE )=29.355     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1595.339        E(kin)=815.026       temperature=1016.456   |
 | Etotal =780.312    grad(E)=60.184     E(BOND)=246.945    E(ANGL)=383.464    |
 | E(IMPR)=82.016     E(VDW )=23.474     E(CDIH)=17.997     E(NOE )=26.417     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1545.200        E(kin)=819.048       temperature=1021.472   |
 | Etotal =726.151    grad(E)=60.716     E(BOND)=207.430    E(ANGL)=373.532    |
 | E(IMPR)=81.801     E(VDW )=22.827     E(CDIH)=13.794     E(NOE )=26.768     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1551.387        E(kin)=792.292       temperature=988.103    |
 | Etotal =759.095    grad(E)=63.113     E(BOND)=263.328    E(ANGL)=346.161    |
 | E(IMPR)=86.664     E(VDW )=23.440     E(CDIH)=14.971     E(NOE )=24.531     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1559.956        E(kin)=810.628       temperature=1010.971   |
 | Etotal =749.328    grad(E)=61.394     E(BOND)=226.666    E(ANGL)=366.840    |
 | E(IMPR)=75.181     E(VDW )=25.055     E(CDIH)=25.792     E(NOE )=29.794     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1577.587        E(kin)=777.240       temperature=969.331    |
 | Etotal =800.347    grad(E)=61.461     E(BOND)=245.220    E(ANGL)=398.429    |
 | E(IMPR)=80.645     E(VDW )=26.415     E(CDIH)=29.528     E(NOE )=20.112     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1573.609        E(kin)=809.455       temperature=1009.508   |
 | Etotal =764.154    grad(E)=60.506     E(BOND)=259.400    E(ANGL)=340.300    |
 | E(IMPR)=79.570     E(VDW )=26.878     E(CDIH)=22.311     E(NOE )=35.695     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1563.688        E(kin)=809.190       temperature=1009.177   |
 | Etotal =754.498    grad(E)=60.250     E(BOND)=269.938    E(ANGL)=318.074    |
 | E(IMPR)=88.497     E(VDW )=27.167     E(CDIH)=30.224     E(NOE )=20.599     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1598.621        E(kin)=779.358       temperature=971.973    |
 | Etotal =819.263    grad(E)=61.227     E(BOND)=262.192    E(ANGL)=393.607    |
 | E(IMPR)=70.980     E(VDW )=28.518     E(CDIH)=31.603     E(NOE )=32.362     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1595.110        E(kin)=803.569       temperature=1002.167   |
 | Etotal =791.541    grad(E)=61.575     E(BOND)=225.183    E(ANGL)=389.820    |
 | E(IMPR)=85.500     E(VDW )=28.228     E(CDIH)=38.211     E(NOE )=24.600     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1589.166        E(kin)=794.855       temperature=991.299    |
 | Etotal =794.311    grad(E)=61.662     E(BOND)=241.530    E(ANGL)=394.958    |
 | E(IMPR)=76.143     E(VDW )=27.202     E(CDIH)=39.470     E(NOE )=15.008     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1587.324        E(kin)=786.050       temperature=980.319    |
 | Etotal =801.274    grad(E)=61.740     E(BOND)=251.161    E(ANGL)=382.010    |
 | E(IMPR)=81.559     E(VDW )=27.578     E(CDIH)=46.924     E(NOE )=12.043     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1583.735        E(kin)=790.016       temperature=985.264    |
 | Etotal =793.719    grad(E)=59.679     E(BOND)=262.637    E(ANGL)=355.718    |
 | E(IMPR)=75.287     E(VDW )=23.129     E(CDIH)=47.629     E(NOE )=29.320     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1604.497        E(kin)=804.731       temperature=1003.616   |
 | Etotal =799.766    grad(E)=62.218     E(BOND)=224.994    E(ANGL)=402.009    |
 | E(IMPR)=95.740     E(VDW )=21.140     E(CDIH)=35.706     E(NOE )=20.178     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1579.069        E(kin)=850.813       temperature=1061.086   |
 | Etotal =728.257    grad(E)=59.615     E(BOND)=225.111    E(ANGL)=356.211    |
 | E(IMPR)=61.734     E(VDW )=20.785     E(CDIH)=37.693     E(NOE )=26.722     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1581.282        E(kin)=816.793       temperature=1018.659   |
 | Etotal =764.489    grad(E)=62.614     E(BOND)=280.194    E(ANGL)=332.716    |
 | E(IMPR)=68.212     E(VDW )=22.784     E(CDIH)=43.329     E(NOE )=17.254     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1550.963        E(kin)=798.980       temperature=996.444    |
 | Etotal =751.983    grad(E)=61.039     E(BOND)=230.833    E(ANGL)=363.272    |
 | E(IMPR)=75.933     E(VDW )=24.903     E(CDIH)=38.119     E(NOE )=18.923     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1561.312        E(kin)=745.139       temperature=929.296    |
 | Etotal =816.173    grad(E)=62.719     E(BOND)=229.031    E(ANGL)=403.143    |
 | E(IMPR)=80.789     E(VDW )=27.370     E(CDIH)=49.006     E(NOE )=26.834     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1585.018        E(kin)=786.494       temperature=980.872    |
 | Etotal =798.524    grad(E)=61.911     E(BOND)=250.248    E(ANGL)=385.663    |
 | E(IMPR)=74.042     E(VDW )=30.090     E(CDIH)=44.369     E(NOE )=14.111     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1607.891        E(kin)=782.715       temperature=976.158    |
 | Etotal =825.177    grad(E)=63.995     E(BOND)=266.641    E(ANGL)=387.824    |
 | E(IMPR)=75.182     E(VDW )=29.854     E(CDIH)=34.280     E(NOE )=31.396     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1575.009        E(kin)=802.086       temperature=1000.317   |
 | Etotal =772.923    grad(E)=60.699     E(BOND)=231.308    E(ANGL)=369.641    |
 | E(IMPR)=75.549     E(VDW )=26.609     E(CDIH)=40.111     E(NOE )=29.705     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1590.153        E(kin)=824.551       temperature=1028.334   |
 | Etotal =765.602    grad(E)=60.695     E(BOND)=226.589    E(ANGL)=364.282    |
 | E(IMPR)=80.252     E(VDW )=24.037     E(CDIH)=33.706     E(NOE )=36.736     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1551.085        E(kin)=771.244       temperature=961.852    |
 | Etotal =779.841    grad(E)=62.945     E(BOND)=233.893    E(ANGL)=382.365    |
 | E(IMPR)=92.816     E(VDW )=23.728     E(CDIH)=30.153     E(NOE )=16.885     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1598.830        E(kin)=803.316       temperature=1001.851   |
 | Etotal =795.514    grad(E)=63.254     E(BOND)=241.150    E(ANGL)=395.112    |
 | E(IMPR)=87.012     E(VDW )=21.656     E(CDIH)=36.945     E(NOE )=13.639     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1591.445        E(kin)=743.468       temperature=927.212    |
 | Etotal =847.978    grad(E)=64.830     E(BOND)=241.759    E(ANGL)=396.114    |
 | E(IMPR)=121.623    E(VDW )=21.079     E(CDIH)=41.421     E(NOE )=25.981     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1583.516        E(kin)=798.335       temperature=995.639    |
 | Etotal =785.181    grad(E)=61.491     E(BOND)=231.693    E(ANGL)=376.485    |
 | E(IMPR)=101.311    E(VDW )=21.927     E(CDIH)=39.973     E(NOE )=13.792     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1555.234        E(kin)=795.670       temperature=992.316    |
 | Etotal =759.564    grad(E)=63.506     E(BOND)=233.067    E(ANGL)=353.184    |
 | E(IMPR)=89.320     E(VDW )=22.396     E(CDIH)=32.141     E(NOE )=29.455     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1562.789        E(kin)=795.936       temperature=992.648    |
 | Etotal =766.852    grad(E)=61.422     E(BOND)=236.656    E(ANGL)=385.528    |
 | E(IMPR)=71.045     E(VDW )=22.386     E(CDIH)=30.907     E(NOE )=20.330     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1558.854        E(kin)=824.371       temperature=1028.109   |
 | Etotal =734.484    grad(E)=59.556     E(BOND)=217.605    E(ANGL)=362.940    |
 | E(IMPR)=82.206     E(VDW )=23.879     E(CDIH)=28.775     E(NOE )=19.078     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1540.024        E(kin)=813.919       temperature=1015.075   |
 | Etotal =726.105    grad(E)=62.134     E(BOND)=249.751    E(ANGL)=323.009    |
 | E(IMPR)=76.930     E(VDW )=22.441     E(CDIH)=38.223     E(NOE )=15.751     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1546.702        E(kin)=772.351       temperature=963.234    |
 | Etotal =774.351    grad(E)=65.253     E(BOND)=293.829    E(ANGL)=345.520    |
 | E(IMPR)=66.791     E(VDW )=21.703     E(CDIH)=28.822     E(NOE )=17.686     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1567.933        E(kin)=812.050       temperature=1012.743   |
 | Etotal =755.883    grad(E)=61.261     E(BOND)=236.720    E(ANGL)=324.274    |
 | E(IMPR)=107.859    E(VDW )=23.287     E(CDIH)=36.066     E(NOE )=27.678     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1554.495        E(kin)=758.178       temperature=945.557    |
 | Etotal =796.317    grad(E)=61.158     E(BOND)=258.865    E(ANGL)=385.760    |
 | E(IMPR)=82.993     E(VDW )=24.095     E(CDIH)=30.475     E(NOE )=14.131     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1567.645        E(kin)=831.353       temperature=1036.817   |
 | Etotal =736.292    grad(E)=60.872     E(BOND)=247.138    E(ANGL)=352.742    |
 | E(IMPR)=59.765     E(VDW )=23.540     E(CDIH)=37.067     E(NOE )=16.040     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1573.510        E(kin)=804.412       temperature=1003.218   |
 | Etotal =769.099    grad(E)=63.653     E(BOND)=266.724    E(ANGL)=349.342    |
 | E(IMPR)=71.826     E(VDW )=24.152     E(CDIH)=42.392     E(NOE )=14.663     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1556.757        E(kin)=783.761       temperature=977.463    |
 | Etotal =772.996    grad(E)=60.338     E(BOND)=238.474    E(ANGL)=370.310    |
 | E(IMPR)=88.312     E(VDW )=24.911     E(CDIH)=33.363     E(NOE )=17.626     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1577.535        E(kin)=767.263       temperature=956.888    |
 | Etotal =810.272    grad(E)=62.946     E(BOND)=229.114    E(ANGL)=400.246    |
 | E(IMPR)=95.754     E(VDW )=26.464     E(CDIH)=38.551     E(NOE )=20.145     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1568.555        E(kin)=815.094       temperature=1016.540   |
 | Etotal =753.461    grad(E)=58.661     E(BOND)=234.078    E(ANGL)=351.811    |
 | E(IMPR)=73.400     E(VDW )=29.090     E(CDIH)=41.835     E(NOE )=23.246     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1602.632        E(kin)=844.253       temperature=1052.905   |
 | Etotal =758.379    grad(E)=61.316     E(BOND)=255.640    E(ANGL)=341.683    |
 | E(IMPR)=73.109     E(VDW )=29.280     E(CDIH)=47.973     E(NOE )=10.695     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1607.384        E(kin)=825.541       temperature=1029.569   |
 | Etotal =781.843    grad(E)=61.829     E(BOND)=241.827    E(ANGL)=369.264    |
 | E(IMPR)=81.197     E(VDW )=29.780     E(CDIH)=42.368     E(NOE )=17.407     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1615.895        E(kin)=782.209       temperature=975.528    |
 | Etotal =833.686    grad(E)=64.474     E(BOND)=270.628    E(ANGL)=390.684    |
 | E(IMPR)=70.605     E(VDW )=35.808     E(CDIH)=39.082     E(NOE )=26.879     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1618.439        E(kin)=774.898       temperature=966.410    |
 | Etotal =843.541    grad(E)=65.986     E(BOND)=277.906    E(ANGL)=413.243    |
 | E(IMPR)=64.810     E(VDW )=35.830     E(CDIH)=36.015     E(NOE )=15.737     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1636.707        E(kin)=790.560       temperature=985.943    |
 | Etotal =846.147    grad(E)=64.461     E(BOND)=273.965    E(ANGL)=389.460    |
 | E(IMPR)=74.558     E(VDW )=37.135     E(CDIH)=53.336     E(NOE )=17.693     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1655.701        E(kin)=810.129       temperature=1010.348   |
 | Etotal =845.572    grad(E)=65.628     E(BOND)=261.012    E(ANGL)=376.224    |
 | E(IMPR)=109.089    E(VDW )=35.474     E(CDIH)=38.829     E(NOE )=24.943     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1639.608        E(kin)=835.372       temperature=1041.830   |
 | Etotal =804.236    grad(E)=62.121     E(BOND)=265.193    E(ANGL)=340.417    |
 | E(IMPR)=81.743     E(VDW )=34.467     E(CDIH)=48.532     E(NOE )=33.884     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1662.584        E(kin)=780.143       temperature=972.951    |
 | Etotal =882.441    grad(E)=66.373     E(BOND)=291.750    E(ANGL)=400.990    |
 | E(IMPR)=80.842     E(VDW )=33.187     E(CDIH)=54.867     E(NOE )=20.806     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1634.181        E(kin)=811.230       temperature=1011.721   |
 | Etotal =822.951    grad(E)=64.230     E(BOND)=276.338    E(ANGL)=360.703    |
 | E(IMPR)=87.617     E(VDW )=34.768     E(CDIH)=40.220     E(NOE )=23.304     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1618.169        E(kin)=803.751       temperature=1002.394   |
 | Etotal =814.417    grad(E)=64.728     E(BOND)=269.244    E(ANGL)=369.939    |
 | E(IMPR)=68.940     E(VDW )=35.323     E(CDIH)=44.342     E(NOE )=26.630     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1649.721        E(kin)=840.290       temperature=1047.964   |
 | Etotal =809.431    grad(E)=62.769     E(BOND)=256.683    E(ANGL)=365.641    |
 | E(IMPR)=76.494     E(VDW )=39.426     E(CDIH)=45.543     E(NOE )=25.645     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1602.729        E(kin)=799.292       temperature=996.832    |
 | Etotal =803.438    grad(E)=63.469     E(BOND)=220.549    E(ANGL)=411.696    |
 | E(IMPR)=76.052     E(VDW )=40.547     E(CDIH)=35.293     E(NOE )=19.300     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1647.813        E(kin)=813.144       temperature=1014.108   |
 | Etotal =834.669    grad(E)=63.186     E(BOND)=252.851    E(ANGL)=392.416    |
 | E(IMPR)=72.818     E(VDW )=44.323     E(CDIH)=48.415     E(NOE )=23.847     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1650.208        E(kin)=820.081       temperature=1022.759   |
 | Etotal =830.127    grad(E)=63.278     E(BOND)=255.539    E(ANGL)=393.706    |
 | E(IMPR)=62.350     E(VDW )=46.286     E(CDIH)=57.966     E(NOE )=14.279     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1655.967        E(kin)=799.830       temperature=997.503    |
 | Etotal =856.138    grad(E)=67.632     E(BOND)=268.684    E(ANGL)=402.032    |
 | E(IMPR)=67.619     E(VDW )=45.199     E(CDIH)=54.897     E(NOE )=17.707     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1633.253        E(kin)=813.138       temperature=1014.101   |
 | Etotal =820.115    grad(E)=62.636     E(BOND)=231.044    E(ANGL)=377.478    |
 | E(IMPR)=106.952    E(VDW )=45.050     E(CDIH)=49.722     E(NOE )=9.870      |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1657.576        E(kin)=844.060       temperature=1052.665   |
 | Etotal =813.516    grad(E)=63.220     E(BOND)=263.160    E(ANGL)=357.634    |
 | E(IMPR)=77.967     E(VDW )=40.281     E(CDIH)=54.464     E(NOE )=20.010     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1656.949        E(kin)=823.363       temperature=1026.853   |
 | Etotal =833.585    grad(E)=64.451     E(BOND)=263.764    E(ANGL)=381.754    |
 | E(IMPR)=85.402     E(VDW )=37.075     E(CDIH)=52.772     E(NOE )=12.818     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1624.654        E(kin)=801.140       temperature=999.138    |
 | Etotal =823.513    grad(E)=63.296     E(BOND)=266.534    E(ANGL)=385.650    |
 | E(IMPR)=81.498     E(VDW )=33.992     E(CDIH)=48.103     E(NOE )=7.737      |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1625.490        E(kin)=778.435       temperature=970.821    |
 | Etotal =847.055    grad(E)=65.459     E(BOND)=269.284    E(ANGL)=404.210    |
 | E(IMPR)=77.061     E(VDW )=30.482     E(CDIH)=44.604     E(NOE )=21.414     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1638.486        E(kin)=808.846       temperature=1008.748   |
 | Etotal =829.640    grad(E)=65.616     E(BOND)=268.180    E(ANGL)=374.551    |
 | E(IMPR)=91.296     E(VDW )=30.136     E(CDIH)=40.284     E(NOE )=25.193     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1672.544        E(kin)=783.665       temperature=977.344    |
 | Etotal =888.878    grad(E)=66.765     E(BOND)=292.130    E(ANGL)=400.021    |
 | E(IMPR)=109.087    E(VDW )=29.031     E(CDIH)=43.964     E(NOE )=14.646     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1662.722        E(kin)=794.470       temperature=990.819    |
 | Etotal =868.253    grad(E)=65.392     E(BOND)=272.976    E(ANGL)=404.461    |
 | E(IMPR)=93.635     E(VDW )=27.329     E(CDIH)=46.512     E(NOE )=23.339     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1638.462        E(kin)=765.972       temperature=955.278    |
 | Etotal =872.490    grad(E)=65.061     E(BOND)=275.211    E(ANGL)=378.535    |
 | E(IMPR)=106.933    E(VDW )=27.617     E(CDIH)=54.176     E(NOE )=30.018     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1660.093        E(kin)=825.158       temperature=1029.091   |
 | Etotal =834.936    grad(E)=66.876     E(BOND)=280.113    E(ANGL)=358.666    |
 | E(IMPR)=110.407    E(VDW )=29.565     E(CDIH)=45.918     E(NOE )=10.267     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1653.795        E(kin)=769.464       temperature=959.633    |
 | Etotal =884.331    grad(E)=68.035     E(BOND)=271.489    E(ANGL)=410.598    |
 | E(IMPR)=106.601    E(VDW )=31.026     E(CDIH)=53.310     E(NOE )=11.307     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1658.490        E(kin)=857.809       temperature=1069.812   |
 | Etotal =800.681    grad(E)=62.679     E(BOND)=238.032    E(ANGL)=376.856    |
 | E(IMPR)=79.075     E(VDW )=28.340     E(CDIH)=56.809     E(NOE )=21.570     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1622.729        E(kin)=840.581       temperature=1048.326   |
 | Etotal =782.148    grad(E)=64.400     E(BOND)=237.130    E(ANGL)=364.024    |
 | E(IMPR)=76.500     E(VDW )=24.726     E(CDIH)=56.085     E(NOE )=23.683     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1644.309        E(kin)=812.898       temperature=1013.801   |
 | Etotal =831.412    grad(E)=63.336     E(BOND)=239.026    E(ANGL)=354.590    |
 | E(IMPR)=127.011    E(VDW )=22.941     E(CDIH)=63.023     E(NOE )=24.821     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1623.081        E(kin)=791.310       temperature=986.878    |
 | Etotal =831.772    grad(E)=66.116     E(BOND)=270.608    E(ANGL)=372.913    |
 | E(IMPR)=86.398     E(VDW )=23.413     E(CDIH)=61.588     E(NOE )=16.852     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1650.669        E(kin)=802.135       temperature=1000.379   |
 | Etotal =848.534    grad(E)=65.080     E(BOND)=239.572    E(ANGL)=396.213    |
 | E(IMPR)=112.266    E(VDW )=24.859     E(CDIH)=55.185     E(NOE )=20.438     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1670.422        E(kin)=780.000       temperature=972.772    |
 | Etotal =890.422    grad(E)=66.872     E(BOND)=286.374    E(ANGL)=414.059    |
 | E(IMPR)=95.168     E(VDW )=25.247     E(CDIH)=44.690     E(NOE )=24.885     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1639.352        E(kin)=828.344       temperature=1033.064   |
 | Etotal =811.008    grad(E)=64.062     E(BOND)=252.224    E(ANGL)=380.080    |
 | E(IMPR)=90.095     E(VDW )=27.211     E(CDIH)=50.167     E(NOE )=11.232     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1604.468        E(kin)=801.011       temperature=998.977    |
 | Etotal =803.457    grad(E)=64.468     E(BOND)=266.792    E(ANGL)=367.159    |
 | E(IMPR)=79.512     E(VDW )=25.989     E(CDIH)=46.394     E(NOE )=17.611     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1634.106        E(kin)=778.926       temperature=971.434    |
 | Etotal =855.179    grad(E)=66.542     E(BOND)=268.366    E(ANGL)=379.100    |
 | E(IMPR)=86.859     E(VDW )=25.929     E(CDIH)=58.642     E(NOE )=36.283     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1642.373        E(kin)=821.061       temperature=1023.983   |
 | Etotal =821.312    grad(E)=64.777     E(BOND)=247.753    E(ANGL)=370.001    |
 | E(IMPR)=85.400     E(VDW )=26.724     E(CDIH)=69.332     E(NOE )=22.102     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1642.498        E(kin)=798.747       temperature=996.154    |
 | Etotal =843.750    grad(E)=66.933     E(BOND)=278.851    E(ANGL)=382.047    |
 | E(IMPR)=102.907    E(VDW )=25.698     E(CDIH)=42.667     E(NOE )=11.582     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1628.201        E(kin)=754.561       temperature=941.046    |
 | Etotal =873.641    grad(E)=72.031     E(BOND)=308.953    E(ANGL)=372.021    |
 | E(IMPR)=114.802    E(VDW )=26.265     E(CDIH)=33.393     E(NOE )=18.207     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1608.750        E(kin)=758.874       temperature=946.425    |
 | Etotal =849.876    grad(E)=69.293     E(BOND)=314.432    E(ANGL)=373.462    |
 | E(IMPR)=88.732     E(VDW )=25.523     E(CDIH)=35.420     E(NOE )=12.307     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1603.593        E(kin)=817.203       temperature=1019.171   |
 | Etotal =786.389    grad(E)=67.100     E(BOND)=257.765    E(ANGL)=355.968    |
 | E(IMPR)=91.478     E(VDW )=23.815     E(CDIH)=37.052     E(NOE )=20.312     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1607.702        E(kin)=790.995       temperature=986.485    |
 | Etotal =816.707    grad(E)=68.618     E(BOND)=283.092    E(ANGL)=349.186    |
 | E(IMPR)=99.436     E(VDW )=24.513     E(CDIH)=40.874     E(NOE )=19.605     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1627.004        E(kin)=864.586       temperature=1078.264   |
 | Etotal =762.418    grad(E)=63.163     E(BOND)=231.101    E(ANGL)=350.170    |
 | E(IMPR)=94.765     E(VDW )=22.087     E(CDIH)=43.139     E(NOE )=21.156     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1571.446        E(kin)=789.411       temperature=984.510    |
 | Etotal =782.035    grad(E)=66.652     E(BOND)=252.625    E(ANGL)=369.831    |
 | E(IMPR)=82.713     E(VDW )=21.391     E(CDIH)=31.930     E(NOE )=23.544     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1583.385        E(kin)=783.204       temperature=976.769    |
 | Etotal =800.180    grad(E)=66.593     E(BOND)=300.551    E(ANGL)=364.614    |
 | E(IMPR)=78.840     E(VDW )=18.987     E(CDIH)=26.255     E(NOE )=10.934     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1586.004        E(kin)=863.052       temperature=1076.351   |
 | Etotal =722.952    grad(E)=62.941     E(BOND)=264.895    E(ANGL)=311.510    |
 | E(IMPR)=73.302     E(VDW )=17.813     E(CDIH)=31.185     E(NOE )=24.248     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1592.942        E(kin)=812.854       temperature=1013.747   |
 | Etotal =780.088    grad(E)=64.415     E(BOND)=245.763    E(ANGL)=381.425    |
 | E(IMPR)=92.335     E(VDW )=17.799     E(CDIH)=32.079     E(NOE )=10.686     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1570.153        E(kin)=778.576       temperature=970.997    |
 | Etotal =791.577    grad(E)=68.268     E(BOND)=294.727    E(ANGL)=358.028    |
 | E(IMPR)=76.978     E(VDW )=16.263     E(CDIH)=37.439     E(NOE )=8.140      |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1595.680        E(kin)=775.457       temperature=967.107    |
 | Etotal =820.223    grad(E)=69.186     E(BOND)=266.051    E(ANGL)=404.016    |
 | E(IMPR)=78.516     E(VDW )=16.931     E(CDIH)=42.600     E(NOE )=12.110     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1589.236        E(kin)=824.127       temperature=1027.806   |
 | Etotal =765.109    grad(E)=65.199     E(BOND)=239.455    E(ANGL)=383.354    |
 | E(IMPR)=60.915     E(VDW )=19.409     E(CDIH)=47.691     E(NOE )=14.285     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1607.665        E(kin)=820.317       temperature=1023.054   |
 | Etotal =787.349    grad(E)=65.256     E(BOND)=279.717    E(ANGL)=383.472    |
 | E(IMPR)=52.953     E(VDW )=18.748     E(CDIH)=37.482     E(NOE )=14.977     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1598.342        E(kin)=807.253       temperature=1006.762   |
 | Etotal =791.089    grad(E)=68.706     E(BOND)=276.306    E(ANGL)=369.492    |
 | E(IMPR)=81.466     E(VDW )=20.360     E(CDIH)=22.804     E(NOE )=20.661     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1590.602        E(kin)=800.232       temperature=998.006    |
 | Etotal =790.370    grad(E)=65.920     E(BOND)=277.452    E(ANGL)=368.062    |
 | E(IMPR)=90.899     E(VDW )=18.395     E(CDIH)=26.141     E(NOE )=9.422      |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1608.981        E(kin)=729.538       temperature=909.839    |
 | Etotal =879.443    grad(E)=70.440     E(BOND)=309.774    E(ANGL)=418.682    |
 | E(IMPR)=89.231     E(VDW )=17.940     E(CDIH)=24.774     E(NOE )=19.043     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1577.395        E(kin)=788.190       temperature=982.986    |
 | Etotal =789.206    grad(E)=65.592     E(BOND)=250.571    E(ANGL)=374.654    |
 | E(IMPR)=96.857     E(VDW )=18.883     E(CDIH)=29.948     E(NOE )=18.293     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1615.675        E(kin)=776.388       temperature=968.269    |
 | Etotal =839.287    grad(E)=68.107     E(BOND)=279.565    E(ANGL)=391.966    |
 | E(IMPR)=87.394     E(VDW )=20.680     E(CDIH)=41.062     E(NOE )=18.621     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1599.443        E(kin)=823.891       temperature=1027.511   |
 | Etotal =775.553    grad(E)=65.966     E(BOND)=256.090    E(ANGL)=365.363    |
 | E(IMPR)=85.977     E(VDW )=20.804     E(CDIH)=33.176     E(NOE )=14.142     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1611.816        E(kin)=837.984       temperature=1045.088   |
 | Etotal =773.832    grad(E)=67.389     E(BOND)=234.756    E(ANGL)=396.154    |
 | E(IMPR)=71.486     E(VDW )=23.573     E(CDIH)=34.256     E(NOE )=13.605     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1635.460        E(kin)=804.967       temperature=1003.910   |
 | Etotal =830.493    grad(E)=69.723     E(BOND)=271.796    E(ANGL)=375.962    |
 | E(IMPR)=87.845     E(VDW )=24.399     E(CDIH)=50.751     E(NOE )=19.740     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1640.375        E(kin)=782.264       temperature=975.597    |
 | Etotal =858.111    grad(E)=67.409     E(BOND)=276.845    E(ANGL)=431.537    |
 | E(IMPR)=64.935     E(VDW )=26.685     E(CDIH)=40.495     E(NOE )=17.614     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1613.650        E(kin)=785.667       temperature=979.840    |
 | Etotal =827.984    grad(E)=68.258     E(BOND)=287.982    E(ANGL)=379.882    |
 | E(IMPR)=81.617     E(VDW )=27.813     E(CDIH)=37.892     E(NOE )=12.797     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1623.598        E(kin)=841.347       temperature=1049.282   |
 | Etotal =782.251    grad(E)=66.212     E(BOND)=234.936    E(ANGL)=396.199    |
 | E(IMPR)=73.833     E(VDW )=26.485     E(CDIH)=32.003     E(NOE )=18.795     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1608.044        E(kin)=822.225       temperature=1025.433   |
 | Etotal =785.819    grad(E)=64.930     E(BOND)=270.605    E(ANGL)=390.429    |
 | E(IMPR)=53.351     E(VDW )=24.991     E(CDIH)=30.833     E(NOE )=15.610     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1585.426        E(kin)=828.708       temperature=1033.519   |
 | Etotal =756.718    grad(E)=65.936     E(BOND)=252.481    E(ANGL)=368.069    |
 | E(IMPR)=72.931     E(VDW )=22.058     E(CDIH)=24.727     E(NOE )=16.451     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1568.525        E(kin)=820.105       temperature=1022.790   |
 | Etotal =748.420    grad(E)=64.311     E(BOND)=232.538    E(ANGL)=375.946    |
 | E(IMPR)=77.533     E(VDW )=21.464     E(CDIH)=21.269     E(NOE )=19.669     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1552.468        E(kin)=798.894       temperature=996.337    |
 | Etotal =753.574    grad(E)=65.952     E(BOND)=277.046    E(ANGL)=353.706    |
 | E(IMPR)=67.776     E(VDW )=21.631     E(CDIH)=20.225     E(NOE )=13.190     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1575.553        E(kin)=794.649       temperature=991.043    |
 | Etotal =780.904    grad(E)=67.665     E(BOND)=260.034    E(ANGL)=391.344    |
 | E(IMPR)=66.359     E(VDW )=21.635     E(CDIH)=16.991     E(NOE )=24.541     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1595.049        E(kin)=767.564       temperature=957.263    |
 | Etotal =827.485    grad(E)=68.736     E(BOND)=260.530    E(ANGL)=423.093    |
 | E(IMPR)=78.226     E(VDW )=22.829     E(CDIH)=20.628     E(NOE )=22.179     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1573.336        E(kin)=804.677       temperature=1003.549   |
 | Etotal =768.659    grad(E)=66.895     E(BOND)=250.854    E(ANGL)=381.650    |
 | E(IMPR)=71.166     E(VDW )=23.230     E(CDIH)=14.951     E(NOE )=26.809     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1579.163        E(kin)=791.435       temperature=987.033    |
 | Etotal =787.728    grad(E)=66.365     E(BOND)=277.239    E(ANGL)=385.503    |
 | E(IMPR)=61.858     E(VDW )=25.276     E(CDIH)=13.776     E(NOE )=24.077     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1570.006        E(kin)=762.604       temperature=951.078    |
 | Etotal =807.402    grad(E)=68.023     E(BOND)=271.330    E(ANGL)=395.777    |
 | E(IMPR)=76.349     E(VDW )=25.672     E(CDIH)=9.251      E(NOE )=29.023     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1576.155        E(kin)=850.203       temperature=1060.326   |
 | Etotal =725.953    grad(E)=63.762     E(BOND)=267.227    E(ANGL)=336.734    |
 | E(IMPR)=68.909     E(VDW )=26.260     E(CDIH)=7.165      E(NOE )=19.658     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1563.051        E(kin)=789.171       temperature=984.210    |
 | Etotal =773.880    grad(E)=67.573     E(BOND)=278.089    E(ANGL)=368.721    |
 | E(IMPR)=71.377     E(VDW )=24.550     E(CDIH)=11.635     E(NOE )=19.508     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1584.296        E(kin)=803.659       temperature=1002.279   |
 | Etotal =780.638    grad(E)=66.518     E(BOND)=262.326    E(ANGL)=383.972    |
 | E(IMPR)=69.315     E(VDW )=24.114     E(CDIH)=19.243     E(NOE )=21.668     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1566.336        E(kin)=791.324       temperature=986.895    |
 | Etotal =775.012    grad(E)=65.639     E(BOND)=244.927    E(ANGL)=405.577    |
 | E(IMPR)=66.118     E(VDW )=23.722     E(CDIH)=20.735     E(NOE )=13.933     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1605.053        E(kin)=781.764       temperature=974.973    |
 | Etotal =823.290    grad(E)=69.090     E(BOND)=304.845    E(ANGL)=373.401    |
 | E(IMPR)=80.155     E(VDW )=21.494     E(CDIH)=22.444     E(NOE )=20.951     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1585.573        E(kin)=842.115       temperature=1050.240   |
 | Etotal =743.458    grad(E)=62.133     E(BOND)=262.185    E(ANGL)=352.478    |
 | E(IMPR)=71.472     E(VDW )=20.783     E(CDIH)=18.142     E(NOE )=18.397     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1590.062        E(kin)=813.948       temperature=1015.111   |
 | Etotal =776.114    grad(E)=64.591     E(BOND)=245.278    E(ANGL)=403.450    |
 | E(IMPR)=66.727     E(VDW )=20.048     E(CDIH)=24.289     E(NOE )=16.322     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1577.204        E(kin)=792.004       temperature=987.744    |
 | Etotal =785.200    grad(E)=65.237     E(BOND)=244.087    E(ANGL)=414.367    |
 | E(IMPR)=71.589     E(VDW )=18.736     E(CDIH)=20.915     E(NOE )=15.506     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1603.068        E(kin)=823.531       temperature=1027.062   |
 | Etotal =779.537    grad(E)=66.333     E(BOND)=252.236    E(ANGL)=377.976    |
 | E(IMPR)=79.132     E(VDW )=18.283     E(CDIH)=17.514     E(NOE )=34.396     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1587.573        E(kin)=766.669       temperature=956.147    |
 | Etotal =820.904    grad(E)=67.260     E(BOND)=281.060    E(ANGL)=411.045    |
 | E(IMPR)=61.405     E(VDW )=18.595     E(CDIH)=21.091     E(NOE )=27.709     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1599.622        E(kin)=782.997       temperature=976.511    |
 | Etotal =816.625    grad(E)=67.590     E(BOND)=254.413    E(ANGL)=422.251    |
 | E(IMPR)=81.677     E(VDW )=17.471     E(CDIH)=21.070     E(NOE )=19.742     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1599.797        E(kin)=828.555       temperature=1033.328   |
 | Etotal =771.242    grad(E)=63.300     E(BOND)=235.671    E(ANGL)=404.118    |
 | E(IMPR)=68.139     E(VDW )=18.214     E(CDIH)=19.879     E(NOE )=25.221     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1603.286        E(kin)=817.819       temperature=1019.939   |
 | Etotal =785.466    grad(E)=64.905     E(BOND)=265.490    E(ANGL)=393.826    |
 | E(IMPR)=69.117     E(VDW )=19.511     E(CDIH)=21.728     E(NOE )=15.794     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1607.252        E(kin)=744.796       temperature=928.869    |
 | Etotal =862.456    grad(E)=70.155     E(BOND)=270.925    E(ANGL)=454.822    |
 | E(IMPR)=64.696     E(VDW )=22.017     E(CDIH)=23.767     E(NOE )=26.229     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1601.421        E(kin)=813.913       temperature=1015.067   |
 | Etotal =787.508    grad(E)=67.087     E(BOND)=281.954    E(ANGL)=353.839    |
 | E(IMPR)=60.101     E(VDW )=24.459     E(CDIH)=28.816     E(NOE )=38.338     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1592.920        E(kin)=796.516       temperature=993.370    |
 | Etotal =796.404    grad(E)=65.709     E(BOND)=299.605    E(ANGL)=371.391    |
 | E(IMPR)=51.701     E(VDW )=25.648     E(CDIH)=23.441     E(NOE )=24.619     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1584.293        E(kin)=798.194       temperature=995.464    |
 | Etotal =786.099    grad(E)=65.282     E(BOND)=277.251    E(ANGL)=355.841    |
 | E(IMPR)=77.361     E(VDW )=26.304     E(CDIH)=32.883     E(NOE )=16.459     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1605.637        E(kin)=795.963       temperature=992.681    |
 | Etotal =809.674    grad(E)=68.191     E(BOND)=287.176    E(ANGL)=377.347    |
 | E(IMPR)=68.705     E(VDW )=28.042     E(CDIH)=33.351     E(NOE )=15.052     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1611.581        E(kin)=804.407       temperature=1003.212   |
 | Etotal =807.174    grad(E)=65.247     E(BOND)=281.348    E(ANGL)=377.914    |
 | E(IMPR)=71.492     E(VDW )=28.118     E(CDIH)=29.450     E(NOE )=18.851     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1580.681        E(kin)=759.208       temperature=946.842    |
 | Etotal =821.473    grad(E)=65.788     E(BOND)=287.550    E(ANGL)=389.866    |
 | E(IMPR)=74.924     E(VDW )=25.218     E(CDIH)=31.206     E(NOE )=12.710     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1588.952        E(kin)=802.578       temperature=1000.931   |
 | Etotal =786.373    grad(E)=66.117     E(BOND)=299.135    E(ANGL)=338.857    |
 | E(IMPR)=67.809     E(VDW )=23.520     E(CDIH)=38.155     E(NOE )=18.898     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1603.885        E(kin)=769.170       temperature=959.266    |
 | Etotal =834.715    grad(E)=66.818     E(BOND)=306.484    E(ANGL)=356.965    |
 | E(IMPR)=82.014     E(VDW )=24.414     E(CDIH)=48.725     E(NOE )=16.113     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1627.557        E(kin)=781.920       temperature=975.167    |
 | Etotal =845.637    grad(E)=67.545     E(BOND)=278.592    E(ANGL)=403.954    |
 | E(IMPR)=67.985     E(VDW )=25.496     E(CDIH)=48.535     E(NOE )=21.074     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1623.785        E(kin)=776.755       temperature=968.725    |
 | Etotal =847.031    grad(E)=68.526     E(BOND)=278.399    E(ANGL)=409.262    |
 | E(IMPR)=77.675     E(VDW )=23.265     E(CDIH)=46.795     E(NOE )=11.635     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1617.865        E(kin)=777.109       temperature=969.168    |
 | Etotal =840.755    grad(E)=68.721     E(BOND)=294.906    E(ANGL)=382.715    |
 | E(IMPR)=81.332     E(VDW )=22.651     E(CDIH)=46.479     E(NOE )=12.672     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1622.283        E(kin)=783.780       temperature=977.487    |
 | Etotal =838.503    grad(E)=68.514     E(BOND)=280.325    E(ANGL)=393.566    |
 | E(IMPR)=72.008     E(VDW )=21.388     E(CDIH)=50.858     E(NOE )=20.357     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1614.876        E(kin)=853.116       temperature=1063.959   |
 | Etotal =761.761    grad(E)=63.162     E(BOND)=253.313    E(ANGL)=358.343    |
 | E(IMPR)=64.635     E(VDW )=22.183     E(CDIH)=44.544     E(NOE )=18.744     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1624.820        E(kin)=815.790       temperature=1017.409   |
 | Etotal =809.030    grad(E)=64.067     E(BOND)=241.611    E(ANGL)=412.775    |
 | E(IMPR)=74.475     E(VDW )=22.877     E(CDIH)=43.794     E(NOE )=13.497     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1622.674        E(kin)=796.647       temperature=993.535    |
 | Etotal =826.027    grad(E)=66.324     E(BOND)=257.515    E(ANGL)=394.094    |
 | E(IMPR)=86.157     E(VDW )=22.363     E(CDIH)=49.360     E(NOE )=16.537     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1623.725        E(kin)=811.122       temperature=1011.586   |
 | Etotal =812.603    grad(E)=63.169     E(BOND)=250.623    E(ANGL)=388.335    |
 | E(IMPR)=83.363     E(VDW )=20.718     E(CDIH)=44.714     E(NOE )=24.850     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1633.095        E(kin)=838.491       temperature=1045.719   |
 | Etotal =794.604    grad(E)=63.078     E(BOND)=265.106    E(ANGL)=369.475    |
 | E(IMPR)=78.751     E(VDW )=19.088     E(CDIH)=37.051     E(NOE )=25.133     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1616.057        E(kin)=779.807       temperature=972.532    |
 | Etotal =836.250    grad(E)=66.475     E(BOND)=299.359    E(ANGL)=386.319    |
 | E(IMPR)=70.131     E(VDW )=18.295     E(CDIH)=40.703     E(NOE )=21.444     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1598.693        E(kin)=820.775       temperature=1023.625   |
 | Etotal =777.918    grad(E)=63.610     E(BOND)=240.580    E(ANGL)=400.822    |
 | E(IMPR)=64.551     E(VDW )=17.374     E(CDIH)=32.080     E(NOE )=22.511     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1605.062        E(kin)=796.637       temperature=993.522    |
 | Etotal =808.425    grad(E)=65.769     E(BOND)=291.621    E(ANGL)=382.590    |
 | E(IMPR)=67.474     E(VDW )=18.510     E(CDIH)=27.619     E(NOE )=20.609     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1625.022        E(kin)=809.627       temperature=1009.721   |
 | Etotal =815.396    grad(E)=68.120     E(BOND)=270.083    E(ANGL)=393.298    |
 | E(IMPR)=74.517     E(VDW )=19.884     E(CDIH)=26.955     E(NOE )=30.659     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1623.393        E(kin)=803.645       temperature=1002.261   |
 | Etotal =819.748    grad(E)=67.914     E(BOND)=300.938    E(ANGL)=362.652    |
 | E(IMPR)=87.786     E(VDW )=18.806     E(CDIH)=29.608     E(NOE )=19.959     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1659.547        E(kin)=798.864       temperature=996.300    |
 | Etotal =860.682    grad(E)=69.086     E(BOND)=313.415    E(ANGL)=394.815    |
 | E(IMPR)=73.516     E(VDW )=18.746     E(CDIH)=33.126     E(NOE )=27.064     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1617.872        E(kin)=771.714       temperature=962.438    |
 | Etotal =846.158    grad(E)=66.982     E(BOND)=274.620    E(ANGL)=389.393    |
 | E(IMPR)=99.343     E(VDW )=19.890     E(CDIH)=39.438     E(NOE )=23.475     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1601.427        E(kin)=771.796       temperature=962.541    |
 | Etotal =829.632    grad(E)=68.627     E(BOND)=297.209    E(ANGL)=385.744    |
 | E(IMPR)=84.333     E(VDW )=19.674     E(CDIH)=28.019     E(NOE )=14.652     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1589.914        E(kin)=823.231       temperature=1026.688   |
 | Etotal =766.683    grad(E)=64.565     E(BOND)=279.727    E(ANGL)=357.457    |
 | E(IMPR)=66.573     E(VDW )=20.713     E(CDIH)=29.215     E(NOE )=12.998     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1620.711        E(kin)=821.109       temperature=1024.042   |
 | Etotal =799.602    grad(E)=62.974     E(BOND)=274.352    E(ANGL)=378.797    |
 | E(IMPR)=72.644     E(VDW )=18.863     E(CDIH)=37.092     E(NOE )=17.854     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1627.254        E(kin)=803.163       temperature=1001.660   |
 | Etotal =824.091    grad(E)=68.679     E(BOND)=268.529    E(ANGL)=384.164    |
 | E(IMPR)=98.692     E(VDW )=19.004     E(CDIH)=38.018     E(NOE )=15.685     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1596.152        E(kin)=786.547       temperature=980.938    |
 | Etotal =809.605    grad(E)=67.156     E(BOND)=278.366    E(ANGL)=380.468    |
 | E(IMPR)=78.995     E(VDW )=17.246     E(CDIH)=42.755     E(NOE )=11.776     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1609.903        E(kin)=792.225       temperature=988.019    |
 | Etotal =817.678    grad(E)=64.876     E(BOND)=267.534    E(ANGL)=403.767    |
 | E(IMPR)=78.921     E(VDW )=17.166     E(CDIH)=37.093     E(NOE )=13.197     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1606.631        E(kin)=738.453       temperature=920.958    |
 | Etotal =868.178    grad(E)=68.652     E(BOND)=302.592    E(ANGL)=411.675    |
 | E(IMPR)=74.910     E(VDW )=16.958     E(CDIH)=40.888     E(NOE )=21.155     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1600.608        E(kin)=781.345       temperature=974.451    |
 | Etotal =819.263    grad(E)=67.768     E(BOND)=278.642    E(ANGL)=381.343    |
 | E(IMPR)=76.465     E(VDW )=17.466     E(CDIH)=40.760     E(NOE )=24.587     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1599.843        E(kin)=791.113       temperature=986.632    |
 | Etotal =808.731    grad(E)=67.878     E(BOND)=262.491    E(ANGL)=385.589    |
 | E(IMPR)=95.987     E(VDW )=20.356     E(CDIH)=34.894     E(NOE )=9.413      |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1605.559        E(kin)=797.427       temperature=994.507    |
 | Etotal =808.132    grad(E)=67.087     E(BOND)=275.893    E(ANGL)=391.314    |
 | E(IMPR)=67.202     E(VDW )=22.095     E(CDIH)=37.525     E(NOE )=14.102     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1611.192        E(kin)=825.466       temperature=1029.475   |
 | Etotal =785.727    grad(E)=65.994     E(BOND)=306.084    E(ANGL)=328.679    |
 | E(IMPR)=77.036     E(VDW )=24.006     E(CDIH)=33.493     E(NOE )=16.429     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1600.844        E(kin)=810.991       temperature=1011.424   |
 | Etotal =789.853    grad(E)=67.725     E(BOND)=265.056    E(ANGL)=371.880    |
 | E(IMPR)=92.258     E(VDW )=22.421     E(CDIH)=25.159     E(NOE )=13.078     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1608.320        E(kin)=764.274       temperature=953.161    |
 | Etotal =844.046    grad(E)=70.164     E(BOND)=309.692    E(ANGL)=377.710    |
 | E(IMPR)=78.228     E(VDW )=21.189     E(CDIH)=28.958     E(NOE )=28.269     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1616.500        E(kin)=791.608       temperature=987.249    |
 | Etotal =824.893    grad(E)=66.100     E(BOND)=250.658    E(ANGL)=421.016    |
 | E(IMPR)=84.996     E(VDW )=20.995     E(CDIH)=31.432     E(NOE )=15.795     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1615.287        E(kin)=804.863       temperature=1003.781   |
 | Etotal =810.424    grad(E)=69.525     E(BOND)=287.383    E(ANGL)=381.748    |
 | E(IMPR)=61.256     E(VDW )=21.168     E(CDIH)=39.077     E(NOE )=19.792     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1602.327        E(kin)=808.631       temperature=1008.480   |
 | Etotal =793.697    grad(E)=65.678     E(BOND)=271.404    E(ANGL)=364.985    |
 | E(IMPR)=73.251     E(VDW )=20.667     E(CDIH)=41.974     E(NOE )=21.416     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1602.253        E(kin)=840.752       temperature=1048.540   |
 | Etotal =761.501    grad(E)=62.303     E(BOND)=233.690    E(ANGL)=371.158    |
 | E(IMPR)=79.985     E(VDW )=18.379     E(CDIH)=42.485     E(NOE )=15.803     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1590.638        E(kin)=783.989       temperature=977.748    |
 | Etotal =806.648    grad(E)=65.642     E(BOND)=245.044    E(ANGL)=416.327    |
 | E(IMPR)=80.726     E(VDW )=17.260     E(CDIH)=34.157     E(NOE )=13.135     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1639.175        E(kin)=815.952       temperature=1017.610   |
 | Etotal =823.224    grad(E)=66.475     E(BOND)=242.757    E(ANGL)=415.068    |
 | E(IMPR)=81.222     E(VDW )=18.804     E(CDIH)=34.616     E(NOE )=30.757     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1612.794        E(kin)=806.927       temperature=1006.354   |
 | Etotal =805.868    grad(E)=68.172     E(BOND)=280.472    E(ANGL)=387.195    |
 | E(IMPR)=72.110     E(VDW )=19.448     E(CDIH)=31.486     E(NOE )=15.157     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1594.820        E(kin)=786.127       temperature=980.414    |
 | Etotal =808.692    grad(E)=65.873     E(BOND)=283.261    E(ANGL)=372.482    |
 | E(IMPR)=83.707     E(VDW )=18.666     E(CDIH)=28.858     E(NOE )=21.719     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1614.645        E(kin)=780.225       temperature=973.053    |
 | Etotal =834.421    grad(E)=69.255     E(BOND)=277.546    E(ANGL)=417.904    |
 | E(IMPR)=83.048     E(VDW )=20.063     E(CDIH)=26.698     E(NOE )=9.162      |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1585.022        E(kin)=793.764       temperature=989.938    |
 | Etotal =791.258    grad(E)=64.853     E(BOND)=273.773    E(ANGL)=363.189    |
 | E(IMPR)=80.311     E(VDW )=19.632     E(CDIH)=30.519     E(NOE )=23.834     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1588.568        E(kin)=818.230       temperature=1020.451   |
 | Etotal =770.338    grad(E)=64.206     E(BOND)=266.164    E(ANGL)=370.222    |
 | E(IMPR)=71.844     E(VDW )=19.495     E(CDIH)=29.897     E(NOE )=12.716     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1605.194        E(kin)=788.901       temperature=983.874    |
 | Etotal =816.293    grad(E)=66.305     E(BOND)=293.005    E(ANGL)=350.432    |
 | E(IMPR)=97.396     E(VDW )=18.259     E(CDIH)=42.742     E(NOE )=14.459     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1605.810        E(kin)=800.164       temperature=997.920    |
 | Etotal =805.646    grad(E)=67.256     E(BOND)=264.311    E(ANGL)=392.809    |
 | E(IMPR)=71.469     E(VDW )=18.541     E(CDIH)=46.911     E(NOE )=11.605     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1609.399        E(kin)=823.529       temperature=1027.059   |
 | Etotal =785.871    grad(E)=67.313     E(BOND)=281.237    E(ANGL)=359.765    |
 | E(IMPR)=77.955     E(VDW )=17.204     E(CDIH)=29.663     E(NOE )=20.046     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1594.178        E(kin)=802.253       temperature=1000.526   |
 | Etotal =791.925    grad(E)=69.446     E(BOND)=288.535    E(ANGL)=356.175    |
 | E(IMPR)=77.726     E(VDW )=16.960     E(CDIH)=28.904     E(NOE )=23.626     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1577.626        E(kin)=799.895       temperature=997.585    |
 | Etotal =777.731    grad(E)=65.776     E(BOND)=243.812    E(ANGL)=374.759    |
 | E(IMPR)=84.972     E(VDW )=18.825     E(CDIH)=40.408     E(NOE )=14.955     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1612.862        E(kin)=843.135       temperature=1051.511   |
 | Etotal =769.728    grad(E)=63.425     E(BOND)=259.403    E(ANGL)=351.403    |
 | E(IMPR)=78.768     E(VDW )=19.270     E(CDIH)=38.466     E(NOE )=22.418     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1601.460        E(kin)=783.702       temperature=977.390    |
 | Etotal =817.759    grad(E)=65.076     E(BOND)=243.803    E(ANGL)=426.200    |
 | E(IMPR)=82.207     E(VDW )=18.249     E(CDIH)=34.154     E(NOE )=13.145     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1601.773        E(kin)=827.297       temperature=1031.759   |
 | Etotal =774.476    grad(E)=65.271     E(BOND)=268.405    E(ANGL)=374.244    |
 | E(IMPR)=57.136     E(VDW )=20.827     E(CDIH)=35.620     E(NOE )=18.244     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1620.059        E(kin)=791.249       temperature=986.801    |
 | Etotal =828.810    grad(E)=67.559     E(BOND)=270.103    E(ANGL)=400.673    |
 | E(IMPR)=85.542     E(VDW )=22.066     E(CDIH)=34.669     E(NOE )=15.757     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1623.871        E(kin)=850.378       temperature=1060.544   |
 | Etotal =773.494    grad(E)=64.107     E(BOND)=228.808    E(ANGL)=385.965    |
 | E(IMPR)=83.638     E(VDW )=20.206     E(CDIH)=31.562     E(NOE )=23.315     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1616.860        E(kin)=780.760       temperature=973.721    |
 | Etotal =836.100    grad(E)=68.566     E(BOND)=294.151    E(ANGL)=381.942    |
 | E(IMPR)=89.070     E(VDW )=19.814     E(CDIH)=26.434     E(NOE )=24.689     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1597.994        E(kin)=805.414       temperature=1004.467   |
 | Etotal =792.581    grad(E)=65.794     E(BOND)=271.646    E(ANGL)=382.058    |
 | E(IMPR)=63.128     E(VDW )=19.585     E(CDIH)=31.758     E(NOE )=24.406     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1586.624        E(kin)=803.819       temperature=1002.479   |
 | Etotal =782.805    grad(E)=63.537     E(BOND)=233.827    E(ANGL)=409.961    |
 | E(IMPR)=66.231     E(VDW )=19.265     E(CDIH)=40.895     E(NOE )=12.625     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1585.548        E(kin)=822.661       temperature=1025.978   |
 | Etotal =762.887    grad(E)=65.147     E(BOND)=262.039    E(ANGL)=371.500    |
 | E(IMPR)=58.618     E(VDW )=20.152     E(CDIH)=39.930     E(NOE )=10.649     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1603.250        E(kin)=802.651       temperature=1001.022   |
 | Etotal =800.599    grad(E)=66.080     E(BOND)=254.043    E(ANGL)=379.230    |
 | E(IMPR)=96.385     E(VDW )=21.919     E(CDIH)=26.698     E(NOE )=22.324     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1575.518        E(kin)=803.390       temperature=1001.944   |
 | Etotal =772.128    grad(E)=64.693     E(BOND)=256.326    E(ANGL)=371.867    |
 | E(IMPR)=74.696     E(VDW )=21.547     E(CDIH)=29.019     E(NOE )=18.673     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1610.413        E(kin)=791.730       temperature=987.402    |
 | Etotal =818.682    grad(E)=65.640     E(BOND)=245.840    E(ANGL)=420.473    |
 | E(IMPR)=76.601     E(VDW )=24.793     E(CDIH)=33.149     E(NOE )=17.827     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1631.006        E(kin)=799.912       temperature=997.607    |
 | Etotal =831.093    grad(E)=64.435     E(BOND)=283.641    E(ANGL)=371.043    |
 | E(IMPR)=98.918     E(VDW )=25.572     E(CDIH)=28.855     E(NOE )=23.064     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1641.640        E(kin)=813.071       temperature=1014.017   |
 | Etotal =828.568    grad(E)=65.766     E(BOND)=287.752    E(ANGL)=392.064    |
 | E(IMPR)=81.274     E(VDW )=28.360     E(CDIH)=29.728     E(NOE )=9.392      |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1601.125        E(kin)=797.686       temperature=994.830    |
 | Etotal =803.439    grad(E)=67.291     E(BOND)=276.827    E(ANGL)=364.551    |
 | E(IMPR)=90.985     E(VDW )=28.369     E(CDIH)=23.005     E(NOE )=19.702     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1590.511        E(kin)=777.382       temperature=969.508    |
 | Etotal =813.129    grad(E)=67.650     E(BOND)=286.398    E(ANGL)=375.082    |
 | E(IMPR)=88.696     E(VDW )=30.767     E(CDIH)=18.890     E(NOE )=13.296     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1587.937        E(kin)=801.656       temperature=999.781    |
 | Etotal =786.281    grad(E)=67.384     E(BOND)=278.982    E(ANGL)=367.617    |
 | E(IMPR)=78.539     E(VDW )=32.461     E(CDIH)=17.000     E(NOE )=11.682     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1596.172        E(kin)=796.455       temperature=993.295    |
 | Etotal =799.716    grad(E)=66.703     E(BOND)=294.718    E(ANGL)=361.752    |
 | E(IMPR)=78.133     E(VDW )=35.015     E(CDIH)=14.763     E(NOE )=15.335     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1623.986        E(kin)=790.643       temperature=986.046    |
 | Etotal =833.343    grad(E)=68.373     E(BOND)=301.841    E(ANGL)=400.922    |
 | E(IMPR)=59.617     E(VDW )=34.766     E(CDIH)=18.306     E(NOE )=17.891     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1618.721        E(kin)=798.607       temperature=995.978    |
 | Etotal =820.115    grad(E)=68.827     E(BOND)=290.551    E(ANGL)=400.859    |
 | E(IMPR)=60.056     E(VDW )=36.147     E(CDIH)=18.132     E(NOE )=14.370     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1613.849        E(kin)=773.124       temperature=964.198    |
 | Etotal =840.725    grad(E)=67.459     E(BOND)=316.250    E(ANGL)=371.190    |
 | E(IMPR)=87.893     E(VDW )=34.458     E(CDIH)=17.357     E(NOE )=13.577     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1621.619        E(kin)=820.399       temperature=1023.156   |
 | Etotal =801.220    grad(E)=66.554     E(BOND)=263.158    E(ANGL)=383.882    |
 | E(IMPR)=67.732     E(VDW )=29.979     E(CDIH)=28.094     E(NOE )=28.375     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1597.980        E(kin)=879.628       temperature=1097.024   |
 | Etotal =718.351    grad(E)=62.359     E(BOND)=244.906    E(ANGL)=326.334    |
 | E(IMPR)=69.171     E(VDW )=27.860     E(CDIH)=24.752     E(NOE )=25.329     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1575.731        E(kin)=765.566       temperature=954.772    |
 | Etotal =810.165    grad(E)=65.252     E(BOND)=274.433    E(ANGL)=378.951    |
 | E(IMPR)=82.769     E(VDW )=25.280     E(CDIH)=25.831     E(NOE )=22.900     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1612.054        E(kin)=792.060       temperature=987.813    |
 | Etotal =819.994    grad(E)=67.105     E(BOND)=321.620    E(ANGL)=348.437    |
 | E(IMPR)=76.720     E(VDW )=24.995     E(CDIH)=23.055     E(NOE )=25.167     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2682.225        E(kin)=779.581       temperature=972.250    |
 | Etotal =1902.645   grad(E)=142.803    E(BOND)=277.895    E(ANGL)=1027.476   |
 | E(IMPR)=534.690    E(VDW )=24.253     E(CDIH)=20.576     E(NOE )=17.754     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1771.511        E(kin)=833.638       temperature=1039.667   |
 | Etotal =937.873    grad(E)=100.576    E(BOND)=275.607    E(ANGL)=386.973    |
 | E(IMPR)=204.513    E(VDW )=22.655     E(CDIH)=23.442     E(NOE )=24.683     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1734.610        E(kin)=813.542       temperature=1014.604   |
 | Etotal =921.068    grad(E)=99.403     E(BOND)=267.615    E(ANGL)=419.685    |
 | E(IMPR)=165.692    E(VDW )=21.394     E(CDIH)=20.847     E(NOE )=25.835     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1735.207        E(kin)=827.614       temperature=1032.154   |
 | Etotal =907.593    grad(E)=106.609    E(BOND)=299.699    E(ANGL)=344.575    |
 | E(IMPR)=183.149    E(VDW )=20.698     E(CDIH)=36.932     E(NOE )=22.540     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1752.947        E(kin)=770.581       temperature=961.026    |
 | Etotal =982.366    grad(E)=106.555    E(BOND)=307.572    E(ANGL)=431.832    |
 | E(IMPR)=164.487    E(VDW )=20.108     E(CDIH)=36.794     E(NOE )=21.573     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1731.347        E(kin)=781.029       temperature=974.056    |
 | Etotal =950.319    grad(E)=102.781    E(BOND)=290.523    E(ANGL)=426.319    |
 | E(IMPR)=158.958    E(VDW )=18.747     E(CDIH)=21.312     E(NOE )=34.460     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1738.709        E(kin)=805.016       temperature=1003.972   |
 | Etotal =933.693    grad(E)=106.094    E(BOND)=279.181    E(ANGL)=413.195    |
 | E(IMPR)=166.045    E(VDW )=18.318     E(CDIH)=37.638     E(NOE )=19.316     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1739.722        E(kin)=732.054       temperature=912.977    |
 | Etotal =1007.667   grad(E)=109.857    E(BOND)=329.951    E(ANGL)=455.292    |
 | E(IMPR)=146.121    E(VDW )=16.655     E(CDIH)=34.504     E(NOE )=25.146     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1727.341        E(kin)=805.336       temperature=1004.370   |
 | Etotal =922.005    grad(E)=101.091    E(BOND)=324.717    E(ANGL)=393.203    |
 | E(IMPR)=145.315    E(VDW )=14.420     E(CDIH)=21.436     E(NOE )=22.914     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1715.202        E(kin)=813.474       temperature=1014.520   |
 | Etotal =901.728    grad(E)=102.996    E(BOND)=264.606    E(ANGL)=414.532    |
 | E(IMPR)=155.456    E(VDW )=15.628     E(CDIH)=22.543     E(NOE )=28.963     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1709.168        E(kin)=796.758       temperature=993.672    |
 | Etotal =912.410    grad(E)=100.401    E(BOND)=295.896    E(ANGL)=422.599    |
 | E(IMPR)=128.382    E(VDW )=16.763     E(CDIH)=26.194     E(NOE )=22.576     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1721.838        E(kin)=786.772       temperature=981.219    |
 | Etotal =935.065    grad(E)=101.901    E(BOND)=302.690    E(ANGL)=419.534    |
 | E(IMPR)=141.595    E(VDW )=16.593     E(CDIH)=26.444     E(NOE )=28.209     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1713.013        E(kin)=850.355       temperature=1060.516   |
 | Etotal =862.657    grad(E)=98.864     E(BOND)=276.606    E(ANGL)=389.572    |
 | E(IMPR)=134.459    E(VDW )=16.336     E(CDIH)=22.595     E(NOE )=23.089     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1695.962        E(kin)=786.861       temperature=981.330    |
 | Etotal =909.101    grad(E)=96.397     E(BOND)=316.817    E(ANGL)=411.938    |
 | E(IMPR)=114.968    E(VDW )=18.349     E(CDIH)=20.840     E(NOE )=26.188     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1690.783        E(kin)=785.943       temperature=980.185    |
 | Etotal =904.839    grad(E)=97.345     E(BOND)=304.588    E(ANGL)=414.043    |
 | E(IMPR)=128.552    E(VDW )=17.579     E(CDIH)=20.240     E(NOE )=19.837     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1686.148        E(kin)=791.616       temperature=987.260    |
 | Etotal =894.531    grad(E)=101.422    E(BOND)=272.160    E(ANGL)=433.193    |
 | E(IMPR)=133.133    E(VDW )=16.479     E(CDIH)=18.495     E(NOE )=21.070     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1700.505        E(kin)=780.304       temperature=973.152    |
 | Etotal =920.201    grad(E)=99.689     E(BOND)=307.843    E(ANGL)=438.320    |
 | E(IMPR)=122.606    E(VDW )=16.612     E(CDIH)=16.440     E(NOE )=18.381     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1691.912        E(kin)=813.457       temperature=1014.499   |
 | Etotal =878.455    grad(E)=94.264     E(BOND)=340.300    E(ANGL)=368.966    |
 | E(IMPR)=116.130    E(VDW )=18.343     E(CDIH)=20.082     E(NOE )=14.635     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1688.738        E(kin)=845.015       temperature=1053.857   |
 | Etotal =843.723    grad(E)=93.258     E(BOND)=298.695    E(ANGL)=368.937    |
 | E(IMPR)=115.834    E(VDW )=17.868     E(CDIH)=19.384     E(NOE )=23.003     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1686.985        E(kin)=820.949       temperature=1023.842   |
 | Etotal =866.036    grad(E)=94.812     E(BOND)=288.709    E(ANGL)=408.328    |
 | E(IMPR)=117.738    E(VDW )=17.940     E(CDIH)=15.068     E(NOE )=18.252     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1714.197        E(kin)=830.157       temperature=1035.326   |
 | Etotal =884.040    grad(E)=98.121     E(BOND)=309.003    E(ANGL)=411.702    |
 | E(IMPR)=100.947    E(VDW )=19.142     E(CDIH)=22.055     E(NOE )=21.191     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1697.326        E(kin)=783.602       temperature=977.265    |
 | Etotal =913.724    grad(E)=99.677     E(BOND)=310.166    E(ANGL)=432.825    |
 | E(IMPR)=111.882    E(VDW )=17.926     E(CDIH)=16.676     E(NOE )=24.249     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1693.794        E(kin)=836.951       temperature=1043.799   |
 | Etotal =856.843    grad(E)=96.668     E(BOND)=272.502    E(ANGL)=406.752    |
 | E(IMPR)=121.346    E(VDW )=17.304     E(CDIH)=16.825     E(NOE )=22.114     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1698.621        E(kin)=809.274       temperature=1009.281   |
 | Etotal =889.348    grad(E)=100.295    E(BOND)=285.952    E(ANGL)=398.623    |
 | E(IMPR)=142.007    E(VDW )=17.087     E(CDIH)=19.590     E(NOE )=26.089     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1717.901        E(kin)=823.353       temperature=1026.840   |
 | Etotal =894.548    grad(E)=97.977     E(BOND)=269.322    E(ANGL)=462.289    |
 | E(IMPR)=103.852    E(VDW )=17.135     E(CDIH)=18.439     E(NOE )=23.509     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1693.983        E(kin)=809.372       temperature=1009.405   |
 | Etotal =884.610    grad(E)=101.291    E(BOND)=290.049    E(ANGL)=402.362    |
 | E(IMPR)=127.430    E(VDW )=19.526     E(CDIH)=14.914     E(NOE )=30.329     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1688.538        E(kin)=828.112       temperature=1032.776   |
 | Etotal =860.426    grad(E)=99.151     E(BOND)=276.447    E(ANGL)=426.611    |
 | E(IMPR)=101.884    E(VDW )=19.759     E(CDIH)=14.727     E(NOE )=20.999     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1722.244        E(kin)=788.002       temperature=982.753    |
 | Etotal =934.242    grad(E)=103.003    E(BOND)=313.544    E(ANGL)=433.963    |
 | E(IMPR)=128.559    E(VDW )=20.491     E(CDIH)=21.135     E(NOE )=16.550     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1725.723        E(kin)=795.193       temperature=991.721    |
 | Etotal =930.530    grad(E)=105.318    E(BOND)=293.026    E(ANGL)=439.521    |
 | E(IMPR)=143.764    E(VDW )=19.176     E(CDIH)=18.378     E(NOE )=16.666     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1699.675        E(kin)=829.204       temperature=1034.138   |
 | Etotal =870.471    grad(E)=97.412     E(BOND)=302.387    E(ANGL)=395.576    |
 | E(IMPR)=104.933    E(VDW )=18.401     E(CDIH)=21.459     E(NOE )=27.716     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1695.686        E(kin)=831.850       temperature=1037.437   |
 | Etotal =863.836    grad(E)=98.239     E(BOND)=277.368    E(ANGL)=415.803    |
 | E(IMPR)=104.792    E(VDW )=17.184     E(CDIH)=18.497     E(NOE )=30.192     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1692.627        E(kin)=764.102       temperature=952.946    |
 | Etotal =928.525    grad(E)=98.402     E(BOND)=310.338    E(ANGL)=451.988    |
 | E(IMPR)=113.522    E(VDW )=16.435     E(CDIH)=21.174     E(NOE )=15.067     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1708.579        E(kin)=818.484       temperature=1020.768   |
 | Etotal =890.095    grad(E)=100.267    E(BOND)=304.055    E(ANGL)=412.200    |
 | E(IMPR)=118.198    E(VDW )=16.833     E(CDIH)=17.690     E(NOE )=21.119     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1711.433        E(kin)=801.463       temperature=999.540    |
 | Etotal =909.970    grad(E)=100.746    E(BOND)=316.635    E(ANGL)=412.023    |
 | E(IMPR)=113.569    E(VDW )=17.781     E(CDIH)=23.106     E(NOE )=26.856     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1688.044        E(kin)=827.269       temperature=1031.724   |
 | Etotal =860.776    grad(E)=100.668    E(BOND)=286.948    E(ANGL)=408.472    |
 | E(IMPR)=105.966    E(VDW )=16.640     E(CDIH)=23.770     E(NOE )=18.979     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1709.537        E(kin)=791.831       temperature=987.528    |
 | Etotal =917.707    grad(E)=104.026    E(BOND)=299.169    E(ANGL)=429.793    |
 | E(IMPR)=129.731    E(VDW )=15.808     E(CDIH)=23.432     E(NOE )=19.773     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1684.886        E(kin)=839.019       temperature=1046.378   |
 | Etotal =845.866    grad(E)=94.173     E(BOND)=295.121    E(ANGL)=385.850    |
 | E(IMPR)=104.446    E(VDW )=15.864     E(CDIH)=20.557     E(NOE )=24.029     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1689.539        E(kin)=849.118       temperature=1058.973   |
 | Etotal =840.422    grad(E)=99.858     E(BOND)=297.456    E(ANGL)=397.650    |
 | E(IMPR)=88.100     E(VDW )=15.878     E(CDIH)=17.777     E(NOE )=23.560     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1700.651        E(kin)=771.154       temperature=961.740    |
 | Etotal =929.498    grad(E)=105.481    E(BOND)=322.968    E(ANGL)=423.303    |
 | E(IMPR)=136.935    E(VDW )=16.059     E(CDIH)=16.299     E(NOE )=13.934     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1720.119        E(kin)=760.250       temperature=948.141    |
 | Etotal =959.870    grad(E)=107.019    E(BOND)=299.200    E(ANGL)=480.579    |
 | E(IMPR)=122.270    E(VDW )=15.394     E(CDIH)=24.175     E(NOE )=18.252     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1717.908        E(kin)=833.396       temperature=1039.365   |
 | Etotal =884.512    grad(E)=100.161    E(BOND)=264.827    E(ANGL)=391.696    |
 | E(IMPR)=142.332    E(VDW )=14.719     E(CDIH)=26.854     E(NOE )=44.084     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1711.193        E(kin)=774.368       temperature=965.749    |
 | Etotal =936.825    grad(E)=108.674    E(BOND)=303.748    E(ANGL)=431.840    |
 | E(IMPR)=140.453    E(VDW )=15.403     E(CDIH)=25.737     E(NOE )=19.644     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1711.383        E(kin)=757.631       temperature=944.875    |
 | Etotal =953.752    grad(E)=105.374    E(BOND)=318.086    E(ANGL)=429.584    |
 | E(IMPR)=138.791    E(VDW )=16.671     E(CDIH)=26.962     E(NOE )=23.657     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1742.292        E(kin)=831.121       temperature=1036.528   |
 | Etotal =911.171    grad(E)=100.521    E(BOND)=310.456    E(ANGL)=400.038    |
 | E(IMPR)=127.904    E(VDW )=18.288     E(CDIH)=23.742     E(NOE )=30.745     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1722.587        E(kin)=807.778       temperature=1007.416   |
 | Etotal =914.808    grad(E)=105.589    E(BOND)=310.697    E(ANGL)=431.422    |
 | E(IMPR)=115.941    E(VDW )=18.929     E(CDIH)=22.269     E(NOE )=15.551     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1713.877        E(kin)=840.124       temperature=1047.757   |
 | Etotal =873.753    grad(E)=97.910     E(BOND)=310.477    E(ANGL)=372.011    |
 | E(IMPR)=124.221    E(VDW )=18.242     E(CDIH)=26.317     E(NOE )=22.485     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1723.131        E(kin)=801.896       temperature=1000.081   |
 | Etotal =921.235    grad(E)=102.720    E(BOND)=310.476    E(ANGL)=401.016    |
 | E(IMPR)=140.334    E(VDW )=15.977     E(CDIH)=23.423     E(NOE )=30.009     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1728.805        E(kin)=824.879       temperature=1028.744   |
 | Etotal =903.926    grad(E)=105.479    E(BOND)=278.808    E(ANGL)=437.808    |
 | E(IMPR)=129.722    E(VDW )=15.030     E(CDIH)=23.166     E(NOE )=19.392     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1711.623        E(kin)=784.360       temperature=978.211    |
 | Etotal =927.262    grad(E)=105.214    E(BOND)=281.617    E(ANGL)=471.966    |
 | E(IMPR)=119.542    E(VDW )=13.350     E(CDIH)=21.924     E(NOE )=18.862     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1704.955        E(kin)=777.967       temperature=970.237    |
 | Etotal =926.988    grad(E)=105.784    E(BOND)=331.154    E(ANGL)=428.241    |
 | E(IMPR)=111.075    E(VDW )=13.629     E(CDIH)=18.093     E(NOE )=24.796     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1702.119        E(kin)=800.040       temperature=997.765    |
 | Etotal =902.079    grad(E)=102.714    E(BOND)=299.970    E(ANGL)=431.110    |
 | E(IMPR)=119.823    E(VDW )=14.023     E(CDIH)=18.466     E(NOE )=18.687     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1698.064        E(kin)=741.428       temperature=924.668    |
 | Etotal =956.636    grad(E)=107.336    E(BOND)=315.380    E(ANGL)=484.843    |
 | E(IMPR)=102.892    E(VDW )=14.163     E(CDIH)=17.984     E(NOE )=21.374     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1707.220        E(kin)=727.308       temperature=907.058    |
 | Etotal =979.912    grad(E)=107.003    E(BOND)=360.326    E(ANGL)=457.830    |
 | E(IMPR)=96.345     E(VDW )=14.582     E(CDIH)=19.485     E(NOE )=31.343     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1686.653        E(kin)=814.296       temperature=1015.545   |
 | Etotal =872.357    grad(E)=101.675    E(BOND)=282.457    E(ANGL)=448.043    |
 | E(IMPR)=88.644     E(VDW )=14.135     E(CDIH)=20.102     E(NOE )=18.976     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1707.565        E(kin)=843.871       temperature=1052.429   |
 | Etotal =863.695    grad(E)=98.428     E(BOND)=264.099    E(ANGL)=451.229    |
 | E(IMPR)=94.412     E(VDW )=14.523     E(CDIH)=18.295     E(NOE )=21.136     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1701.729        E(kin)=844.707       temperature=1053.472   |
 | Etotal =857.021    grad(E)=99.576     E(BOND)=313.058    E(ANGL)=405.615    |
 | E(IMPR)=69.785     E(VDW )=14.287     E(CDIH)=28.073     E(NOE )=26.203     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1694.393        E(kin)=758.325       temperature=945.742    |
 | Etotal =936.068    grad(E)=104.820    E(BOND)=299.304    E(ANGL)=450.836    |
 | E(IMPR)=124.605    E(VDW )=14.487     E(CDIH)=25.432     E(NOE )=21.405     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1672.664        E(kin)=823.940       temperature=1027.572   |
 | Etotal =848.724    grad(E)=97.375     E(BOND)=287.251    E(ANGL)=424.973    |
 | E(IMPR)=75.613     E(VDW )=13.949     E(CDIH)=22.927     E(NOE )=24.011     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1674.937        E(kin)=795.950       temperature=992.665    |
 | Etotal =878.987    grad(E)=96.164     E(BOND)=291.006    E(ANGL)=421.377    |
 | E(IMPR)=93.577     E(VDW )=14.687     E(CDIH)=25.867     E(NOE )=32.472     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1677.705        E(kin)=771.092       temperature=961.663    |
 | Etotal =906.613    grad(E)=101.589    E(BOND)=292.630    E(ANGL)=433.978    |
 | E(IMPR)=124.143    E(VDW )=14.467     E(CDIH)=22.812     E(NOE )=18.583     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1694.292        E(kin)=824.120       temperature=1027.797   |
 | Etotal =870.171    grad(E)=101.853    E(BOND)=275.002    E(ANGL)=401.066    |
 | E(IMPR)=125.037    E(VDW )=15.753     E(CDIH)=32.253     E(NOE )=21.061     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1713.202        E(kin)=781.530       temperature=974.682    |
 | Etotal =931.671    grad(E)=102.342    E(BOND)=302.900    E(ANGL)=469.593    |
 | E(IMPR)=87.771     E(VDW )=15.099     E(CDIH)=27.077     E(NOE )=29.231     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1733.037        E(kin)=797.130       temperature=994.136    |
 | Etotal =935.907    grad(E)=108.865    E(BOND)=340.721    E(ANGL)=414.284    |
 | E(IMPR)=111.864    E(VDW )=15.094     E(CDIH)=26.424     E(NOE )=27.520     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1701.081        E(kin)=771.149       temperature=961.734    |
 | Etotal =929.932    grad(E)=104.744    E(BOND)=280.576    E(ANGL)=441.209    |
 | E(IMPR)=145.979    E(VDW )=16.451     E(CDIH)=22.577     E(NOE )=23.140     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1706.512        E(kin)=818.172       temperature=1020.379   |
 | Etotal =888.340    grad(E)=100.923    E(BOND)=328.318    E(ANGL)=394.949    |
 | E(IMPR)=105.306    E(VDW )=16.629     E(CDIH)=22.307     E(NOE )=20.831     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1706.969        E(kin)=792.723       temperature=988.640    |
 | Etotal =914.246    grad(E)=105.239    E(BOND)=318.631    E(ANGL)=431.666    |
 | E(IMPR)=103.435    E(VDW )=17.345     E(CDIH)=21.939     E(NOE )=21.231     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1703.721        E(kin)=761.779       temperature=950.048    |
 | Etotal =941.943    grad(E)=104.106    E(BOND)=320.799    E(ANGL)=459.652    |
 | E(IMPR)=95.434     E(VDW )=18.562     E(CDIH)=22.450     E(NOE )=25.047     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1684.393        E(kin)=804.350       temperature=1003.140   |
 | Etotal =880.044    grad(E)=100.672    E(BOND)=296.802    E(ANGL)=415.329    |
 | E(IMPR)=111.419    E(VDW )=17.308     E(CDIH)=17.697     E(NOE )=21.488     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1702.135        E(kin)=808.298       temperature=1008.064   |
 | Etotal =893.838    grad(E)=102.694    E(BOND)=332.646    E(ANGL)=402.794    |
 | E(IMPR)=98.366     E(VDW )=16.638     E(CDIH)=19.954     E(NOE )=23.439     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1696.496        E(kin)=744.569       temperature=928.586    |
 | Etotal =951.927    grad(E)=104.244    E(BOND)=339.834    E(ANGL)=434.661    |
 | E(IMPR)=117.863    E(VDW )=17.448     E(CDIH)=16.764     E(NOE )=25.356     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1689.448        E(kin)=789.533       temperature=984.662    |
 | Etotal =899.915    grad(E)=103.936    E(BOND)=298.435    E(ANGL)=424.745    |
 | E(IMPR)=113.636    E(VDW )=17.758     E(CDIH)=20.537     E(NOE )=24.803     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1705.576        E(kin)=792.116       temperature=987.883    |
 | Etotal =913.461    grad(E)=102.756    E(BOND)=289.241    E(ANGL)=450.301    |
 | E(IMPR)=111.157    E(VDW )=18.253     E(CDIH)=24.135     E(NOE )=20.374     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1707.783        E(kin)=789.722       temperature=984.898    |
 | Etotal =918.061    grad(E)=104.608    E(BOND)=310.384    E(ANGL)=423.959    |
 | E(IMPR)=120.911    E(VDW )=16.782     E(CDIH)=24.333     E(NOE )=21.693     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1693.650        E(kin)=776.429       temperature=968.320    |
 | Etotal =917.221    grad(E)=104.412    E(BOND)=316.466    E(ANGL)=434.813    |
 | E(IMPR)=99.296     E(VDW )=16.639     E(CDIH)=23.646     E(NOE )=26.361     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1685.548        E(kin)=783.043       temperature=976.567    |
 | Etotal =902.505    grad(E)=102.592    E(BOND)=304.562    E(ANGL)=439.349    |
 | E(IMPR)=100.086    E(VDW )=16.121     E(CDIH)=21.004     E(NOE )=21.384     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1704.847        E(kin)=785.524       temperature=979.662    |
 | Etotal =919.323    grad(E)=100.723    E(BOND)=322.477    E(ANGL)=421.270    |
 | E(IMPR)=109.979    E(VDW )=17.869     E(CDIH)=24.480     E(NOE )=23.248     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1706.555        E(kin)=816.976       temperature=1018.887   |
 | Etotal =889.580    grad(E)=106.055    E(BOND)=325.575    E(ANGL)=364.801    |
 | E(IMPR)=132.550    E(VDW )=18.084     E(CDIH)=29.466     E(NOE )=19.103     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1691.446        E(kin)=844.177       temperature=1052.811   |
 | Etotal =847.269    grad(E)=100.645    E(BOND)=278.385    E(ANGL)=380.918    |
 | E(IMPR)=131.240    E(VDW )=19.055     E(CDIH)=23.908     E(NOE )=13.764     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1690.156        E(kin)=811.264       temperature=1011.763   |
 | Etotal =878.892    grad(E)=103.761    E(BOND)=316.540    E(ANGL)=390.958    |
 | E(IMPR)=109.371    E(VDW )=19.366     E(CDIH)=27.298     E(NOE )=15.359     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1715.164        E(kin)=796.733       temperature=993.641    |
 | Etotal =918.431    grad(E)=102.535    E(BOND)=328.465    E(ANGL)=418.137    |
 | E(IMPR)=108.145    E(VDW )=18.655     E(CDIH)=29.260     E(NOE )=15.768     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1710.894        E(kin)=784.894       temperature=978.876    |
 | Etotal =926.001    grad(E)=103.607    E(BOND)=345.120    E(ANGL)=405.456    |
 | E(IMPR)=114.166    E(VDW )=17.814     E(CDIH)=27.290     E(NOE )=16.155     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1712.060        E(kin)=845.382       temperature=1054.314   |
 | Etotal =866.678    grad(E)=101.709    E(BOND)=291.545    E(ANGL)=397.717    |
 | E(IMPR)=112.273    E(VDW )=17.201     E(CDIH)=30.815     E(NOE )=17.128     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1697.568        E(kin)=800.373       temperature=998.181    |
 | Etotal =897.195    grad(E)=101.100    E(BOND)=289.346    E(ANGL)=412.050    |
 | E(IMPR)=135.988    E(VDW )=16.024     E(CDIH)=28.359     E(NOE )=15.429     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1704.805        E(kin)=757.244       temperature=944.393    |
 | Etotal =947.561    grad(E)=103.624    E(BOND)=346.102    E(ANGL)=456.707    |
 | E(IMPR)=88.910     E(VDW )=16.274     E(CDIH)=25.251     E(NOE )=14.317     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1690.664        E(kin)=804.547       temperature=1003.386   |
 | Etotal =886.117    grad(E)=98.491     E(BOND)=297.455    E(ANGL)=416.462    |
 | E(IMPR)=99.633     E(VDW )=17.985     E(CDIH)=33.996     E(NOE )=20.586     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1707.971        E(kin)=814.550       temperature=1015.862   |
 | Etotal =893.421    grad(E)=97.246     E(BOND)=287.207    E(ANGL)=417.391    |
 | E(IMPR)=118.722    E(VDW )=18.756     E(CDIH)=29.300     E(NOE )=22.045     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1711.060        E(kin)=800.515       temperature=998.358    |
 | Etotal =910.545    grad(E)=99.446     E(BOND)=318.949    E(ANGL)=405.063    |
 | E(IMPR)=120.413    E(VDW )=20.834     E(CDIH)=28.069     E(NOE )=17.217     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1716.744        E(kin)=798.089       temperature=995.333    |
 | Etotal =918.655    grad(E)=99.172     E(BOND)=307.586    E(ANGL)=441.440    |
 | E(IMPR)=95.195     E(VDW )=20.227     E(CDIH)=28.078     E(NOE )=26.130     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1716.157        E(kin)=799.195       temperature=996.711    |
 | Etotal =916.963    grad(E)=100.356    E(BOND)=340.356    E(ANGL)=409.403    |
 | E(IMPR)=101.414    E(VDW )=21.104     E(CDIH)=31.986     E(NOE )=12.700     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1711.185        E(kin)=757.319       temperature=944.487    |
 | Etotal =953.866    grad(E)=102.599    E(BOND)=318.981    E(ANGL)=437.831    |
 | E(IMPR)=123.933    E(VDW )=21.301     E(CDIH)=28.034     E(NOE )=23.786     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1709.009        E(kin)=797.992       temperature=995.211    |
 | Etotal =911.018    grad(E)=101.272    E(BOND)=308.571    E(ANGL)=421.471    |
 | E(IMPR)=100.564    E(VDW )=20.209     E(CDIH)=27.086     E(NOE )=33.116     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1710.107        E(kin)=810.097       temperature=1010.308   |
 | Etotal =900.010    grad(E)=97.084     E(BOND)=276.977    E(ANGL)=453.688    |
 | E(IMPR)=96.273     E(VDW )=18.541     E(CDIH)=31.271     E(NOE )=23.261     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1695.429        E(kin)=848.977       temperature=1058.797   |
 | Etotal =846.451    grad(E)=95.101     E(BOND)=276.339    E(ANGL)=395.999    |
 | E(IMPR)=106.099    E(VDW )=19.829     E(CDIH)=20.407     E(NOE )=27.778     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1719.327        E(kin)=791.693       temperature=987.356    |
 | Etotal =927.634    grad(E)=100.314    E(BOND)=351.086    E(ANGL)=415.710    |
 | E(IMPR)=90.387     E(VDW )=21.327     E(CDIH)=22.427     E(NOE )=26.697     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1702.051        E(kin)=750.145       temperature=935.539    |
 | Etotal =951.907    grad(E)=100.248    E(BOND)=289.086    E(ANGL)=471.274    |
 | E(IMPR)=126.669    E(VDW )=21.447     E(CDIH)=23.155     E(NOE )=20.276     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1703.248        E(kin)=846.445       temperature=1055.640   |
 | Etotal =856.803    grad(E)=98.013     E(BOND)=294.998    E(ANGL)=384.502    |
 | E(IMPR)=109.498    E(VDW )=20.402     E(CDIH)=27.780     E(NOE )=19.622     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1684.113        E(kin)=782.872       temperature=976.355    |
 | Etotal =901.241    grad(E)=99.755     E(BOND)=264.234    E(ANGL)=430.056    |
 | E(IMPR)=135.194    E(VDW )=20.783     E(CDIH)=22.058     E(NOE )=28.917     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1714.420        E(kin)=801.165       temperature=999.169    |
 | Etotal =913.255    grad(E)=100.086    E(BOND)=313.721    E(ANGL)=408.949    |
 | E(IMPR)=117.417    E(VDW )=21.834     E(CDIH)=28.159     E(NOE )=23.175     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1692.008        E(kin)=858.105       temperature=1070.181   |
 | Etotal =833.904    grad(E)=94.243     E(BOND)=263.217    E(ANGL)=404.759    |
 | E(IMPR)=98.932     E(VDW )=20.862     E(CDIH)=23.215     E(NOE )=22.919     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1707.405        E(kin)=859.036       temperature=1071.342   |
 | Etotal =848.369    grad(E)=95.441     E(BOND)=280.033    E(ANGL)=384.550    |
 | E(IMPR)=115.830    E(VDW )=20.316     E(CDIH)=21.513     E(NOE )=26.128     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1710.173        E(kin)=805.723       temperature=1004.853   |
 | Etotal =904.450    grad(E)=99.288     E(BOND)=301.799    E(ANGL)=435.319    |
 | E(IMPR)=91.527     E(VDW )=20.379     E(CDIH)=24.235     E(NOE )=31.191     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1729.858        E(kin)=834.059       temperature=1040.192   |
 | Etotal =895.799    grad(E)=96.971     E(BOND)=286.984    E(ANGL)=429.241    |
 | E(IMPR)=104.040    E(VDW )=20.211     E(CDIH)=26.216     E(NOE )=29.107     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1707.023        E(kin)=789.293       temperature=984.363    |
 | Etotal =917.730    grad(E)=101.984    E(BOND)=333.152    E(ANGL)=406.768    |
 | E(IMPR)=109.164    E(VDW )=19.488     E(CDIH)=27.752     E(NOE )=21.406     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1710.497        E(kin)=786.984       temperature=981.483    |
 | Etotal =923.513    grad(E)=99.150     E(BOND)=286.025    E(ANGL)=437.495    |
 | E(IMPR)=120.928    E(VDW )=19.746     E(CDIH)=30.686     E(NOE )=28.632     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1706.066        E(kin)=806.625       temperature=1005.978   |
 | Etotal =899.441    grad(E)=97.771     E(BOND)=322.979    E(ANGL)=400.485    |
 | E(IMPR)=103.912    E(VDW )=18.402     E(CDIH)=34.034     E(NOE )=19.629     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1728.206        E(kin)=832.148       temperature=1037.809   |
 | Etotal =896.058    grad(E)=97.480     E(BOND)=306.964    E(ANGL)=370.581    |
 | E(IMPR)=127.248    E(VDW )=18.670     E(CDIH)=42.914     E(NOE )=29.681     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1721.108        E(kin)=805.753       temperature=1004.890   |
 | Etotal =915.355    grad(E)=100.691    E(BOND)=291.952    E(ANGL)=434.098    |
 | E(IMPR)=105.043    E(VDW )=18.843     E(CDIH)=42.413     E(NOE )=23.006     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1721.864        E(kin)=825.925       temperature=1030.048   |
 | Etotal =895.939    grad(E)=101.217    E(BOND)=258.688    E(ANGL)=455.316    |
 | E(IMPR)=93.863     E(VDW )=20.050     E(CDIH)=36.382     E(NOE )=31.639     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1726.970        E(kin)=798.351       temperature=995.660    |
 | Etotal =928.619    grad(E)=101.299    E(BOND)=263.693    E(ANGL)=454.316    |
 | E(IMPR)=128.880    E(VDW )=19.749     E(CDIH)=33.292     E(NOE )=28.689     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1708.300        E(kin)=768.174       temperature=958.024    |
 | Etotal =940.126    grad(E)=102.051    E(BOND)=332.605    E(ANGL)=439.054    |
 | E(IMPR)=101.351    E(VDW )=21.229     E(CDIH)=29.668     E(NOE )=16.220     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1716.860        E(kin)=840.435       temperature=1048.144   |
 | Etotal =876.426    grad(E)=102.529    E(BOND)=289.372    E(ANGL)=412.613    |
 | E(IMPR)=108.158    E(VDW )=22.301     E(CDIH)=26.591     E(NOE )=17.390     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1698.672        E(kin)=826.291       temperature=1030.505   |
 | Etotal =872.381    grad(E)=101.447    E(BOND)=322.728    E(ANGL)=385.058    |
 | E(IMPR)=105.502    E(VDW )=22.028     E(CDIH)=22.409     E(NOE )=14.656     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1692.663        E(kin)=833.903       temperature=1039.997   |
 | Etotal =858.760    grad(E)=99.108     E(BOND)=322.986    E(ANGL)=373.980    |
 | E(IMPR)=94.315     E(VDW )=22.771     E(CDIH)=29.602     E(NOE )=15.106     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1707.940        E(kin)=799.091       temperature=996.583    |
 | Etotal =908.849    grad(E)=101.965    E(BOND)=308.392    E(ANGL)=407.852    |
 | E(IMPR)=125.958    E(VDW )=22.658     E(CDIH)=26.830     E(NOE )=17.159     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1711.092        E(kin)=832.206       temperature=1037.881   |
 | Etotal =878.886    grad(E)=100.683    E(BOND)=293.615    E(ANGL)=432.891    |
 | E(IMPR)=82.543     E(VDW )=22.385     E(CDIH)=23.768     E(NOE )=23.683     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1714.407        E(kin)=790.191       temperature=985.482    |
 | Etotal =924.216    grad(E)=105.361    E(BOND)=335.151    E(ANGL)=442.806    |
 | E(IMPR)=84.388     E(VDW )=24.143     E(CDIH)=22.394     E(NOE )=15.335     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1693.846        E(kin)=792.972       temperature=988.950    |
 | Etotal =900.875    grad(E)=103.525    E(BOND)=329.267    E(ANGL)=388.282    |
 | E(IMPR)=120.753    E(VDW )=24.142     E(CDIH)=19.500     E(NOE )=18.930     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1701.945        E(kin)=759.001       temperature=946.584    |
 | Etotal =942.944    grad(E)=105.258    E(BOND)=319.449    E(ANGL)=429.643    |
 | E(IMPR)=111.365    E(VDW )=25.787     E(CDIH)=16.450     E(NOE )=40.251     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1708.705        E(kin)=774.023       temperature=965.319    |
 | Etotal =934.683    grad(E)=103.545    E(BOND)=310.725    E(ANGL)=425.029    |
 | E(IMPR)=121.954    E(VDW )=26.632     E(CDIH)=22.959     E(NOE )=27.384     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1703.189        E(kin)=795.559       temperature=992.177    |
 | Etotal =907.630    grad(E)=100.220    E(BOND)=275.562    E(ANGL)=442.127    |
 | E(IMPR)=123.176    E(VDW )=25.749     E(CDIH)=21.714     E(NOE )=19.302     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1733.997        E(kin)=802.121       temperature=1000.360   |
 | Etotal =931.876    grad(E)=102.482    E(BOND)=297.624    E(ANGL)=427.467    |
 | E(IMPR)=139.752    E(VDW )=28.465     E(CDIH)=22.401     E(NOE )=16.168     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1686.649        E(kin)=831.768       temperature=1037.335   |
 | Etotal =854.882    grad(E)=95.905     E(BOND)=268.538    E(ANGL)=422.226    |
 | E(IMPR)=92.656     E(VDW )=27.251     E(CDIH)=24.852     E(NOE )=19.358     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1695.437        E(kin)=840.300       temperature=1047.976   |
 | Etotal =855.136    grad(E)=98.367     E(BOND)=260.219    E(ANGL)=409.293    |
 | E(IMPR)=112.841    E(VDW )=26.153     E(CDIH)=28.398     E(NOE )=18.233     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1724.971        E(kin)=791.210       temperature=986.753    |
 | Etotal =933.761    grad(E)=106.189    E(BOND)=290.586    E(ANGL)=463.378    |
 | E(IMPR)=114.582    E(VDW )=26.417     E(CDIH)=29.880     E(NOE )=8.918      |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1694.303        E(kin)=850.961       temperature=1061.271   |
 | Etotal =843.342    grad(E)=98.530     E(BOND)=282.014    E(ANGL)=397.113    |
 | E(IMPR)=98.160     E(VDW )=24.653     E(CDIH)=29.116     E(NOE )=12.286     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1711.046        E(kin)=794.539       temperature=990.905    |
 | Etotal =916.508    grad(E)=104.446    E(BOND)=281.245    E(ANGL)=422.721    |
 | E(IMPR)=146.078    E(VDW )=22.609     E(CDIH)=26.602     E(NOE )=17.253     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1706.150        E(kin)=772.025       temperature=962.827    |
 | Etotal =934.125    grad(E)=106.779    E(BOND)=315.877    E(ANGL)=428.366    |
 | E(IMPR)=124.499    E(VDW )=22.200     E(CDIH)=21.930     E(NOE )=21.253     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1701.326        E(kin)=825.277       temperature=1029.239   |
 | Etotal =876.050    grad(E)=101.632    E(BOND)=334.476    E(ANGL)=370.152    |
 | E(IMPR)=118.781    E(VDW )=23.511     E(CDIH)=16.286     E(NOE )=12.844     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1685.263        E(kin)=833.582       temperature=1039.598   |
 | Etotal =851.681    grad(E)=101.177    E(BOND)=297.874    E(ANGL)=382.592    |
 | E(IMPR)=115.294    E(VDW )=23.697     E(CDIH)=19.177     E(NOE )=13.048     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1703.513        E(kin)=778.428       temperature=970.812    |
 | Etotal =925.085    grad(E)=102.676    E(BOND)=302.239    E(ANGL)=443.970    |
 | E(IMPR)=113.516    E(VDW )=23.483     E(CDIH)=24.039     E(NOE )=17.837     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1719.429        E(kin)=792.032       temperature=987.778    |
 | Etotal =927.397    grad(E)=101.186    E(BOND)=302.572    E(ANGL)=440.139    |
 | E(IMPR)=122.546    E(VDW )=23.702     E(CDIH)=26.124     E(NOE )=12.313     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1678.986        E(kin)=797.413       temperature=994.489    |
 | Etotal =881.573    grad(E)=102.363    E(BOND)=287.724    E(ANGL)=422.789    |
 | E(IMPR)=115.481    E(VDW )=21.144     E(CDIH)=17.056     E(NOE )=17.379     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1691.553        E(kin)=762.820       temperature=951.347    |
 | Etotal =928.733    grad(E)=99.557     E(BOND)=312.536    E(ANGL)=432.313    |
 | E(IMPR)=116.227    E(VDW )=19.363     E(CDIH)=21.868     E(NOE )=26.426     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1698.522        E(kin)=770.035       temperature=960.346    |
 | Etotal =928.487    grad(E)=103.918    E(BOND)=321.200    E(ANGL)=418.643    |
 | E(IMPR)=123.757    E(VDW )=18.814     E(CDIH)=17.556     E(NOE )=28.517     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2382.627        E(kin)=793.219       temperature=989.259    |
 | Etotal =1589.408   grad(E)=111.059    E(BOND)=294.433    E(ANGL)=422.591    |
 | E(IMPR)=113.214    E(VDW )=14.071     E(CDIH)=718.449    E(NOE )=26.650     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1594.181        E(kin)=781.171       temperature=974.234    |
 | Etotal =813.010    grad(E)=90.510     E(BOND)=220.812    E(ANGL)=396.598    |
 | E(IMPR)=83.969     E(VDW )=10.712     E(CDIH)=22.991     E(NOE )=77.929     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02551     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1597.790        E(kin)=781.171       temperature=974.234    |
 | Etotal =816.619    grad(E)=90.511     E(BOND)=220.812    E(ANGL)=396.598    |
 | E(IMPR)=83.969     E(VDW )=14.320     E(CDIH)=22.991     E(NOE )=77.929     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1547.544        E(kin)=723.378       temperature=902.157    |
 | Etotal =824.166    grad(E)=88.712     E(BOND)=230.905    E(ANGL)=379.263    |
 | E(IMPR)=88.162     E(VDW )=24.108     E(CDIH)=30.872     E(NOE )=70.856     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00240     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1555.950        E(kin)=723.378       temperature=902.157    |
 | Etotal =832.572    grad(E)=88.713     E(BOND)=230.905    E(ANGL)=379.263    |
 | E(IMPR)=88.162     E(VDW )=32.514     E(CDIH)=30.872     E(NOE )=70.856     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1442.076        E(kin)=709.514       temperature=884.866    |
 | Etotal =732.562    grad(E)=80.805     E(BOND)=190.702    E(ANGL)=346.364    |
 | E(IMPR)=86.745     E(VDW )=22.917     E(CDIH)=23.626     E(NOE )=62.208     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04102     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1449.948        E(kin)=709.514       temperature=884.866    |
 | Etotal =740.435    grad(E)=80.807     E(BOND)=190.702    E(ANGL)=346.364    |
 | E(IMPR)=86.745     E(VDW )=30.789     E(CDIH)=23.626     E(NOE )=62.208     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1408.564        E(kin)=678.308       temperature=845.948    |
 | Etotal =730.256    grad(E)=82.564     E(BOND)=187.373    E(ANGL)=328.929    |
 | E(IMPR)=71.599     E(VDW )=22.323     E(CDIH)=46.326     E(NOE )=73.706     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05744     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1415.912        E(kin)=678.308       temperature=845.948    |
 | Etotal =737.604    grad(E)=82.561     E(BOND)=187.373    E(ANGL)=328.929    |
 | E(IMPR)=71.599     E(VDW )=29.671     E(CDIH)=46.326     E(NOE )=73.706     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1325.037        E(kin)=575.260       temperature=717.432    |
 | Etotal =749.777    grad(E)=86.744     E(BOND)=228.388    E(ANGL)=346.998    |
 | E(IMPR)=76.173     E(VDW )=24.225     E(CDIH)=35.222     E(NOE )=38.771     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.956577     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1332.724        E(kin)=575.260       temperature=717.432    |
 | Etotal =757.464    grad(E)=86.754     E(BOND)=228.388    E(ANGL)=346.998    |
 | E(IMPR)=76.173     E(VDW )=31.912     E(CDIH)=35.222     E(NOE )=38.771     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1255.377        E(kin)=557.135       temperature=694.828    |
 | Etotal =698.242    grad(E)=85.881     E(BOND)=185.461    E(ANGL)=325.123    |
 | E(IMPR)=88.007     E(VDW )=31.569     E(CDIH)=32.338     E(NOE )=35.745     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992612     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1264.915        E(kin)=557.135       temperature=694.828    |
 | Etotal =707.780    grad(E)=85.888     E(BOND)=185.461    E(ANGL)=325.123    |
 | E(IMPR)=88.007     E(VDW )=41.107     E(CDIH)=32.338     E(NOE )=35.745     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1193.581        E(kin)=496.589       temperature=619.319    |
 | Etotal =696.992    grad(E)=84.337     E(BOND)=198.373    E(ANGL)=295.815    |
 | E(IMPR)=77.695     E(VDW )=43.199     E(CDIH)=34.063     E(NOE )=47.846     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.952798     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1207.330        E(kin)=496.589       temperature=619.319    |
 | Etotal =710.741    grad(E)=84.353     E(BOND)=198.373    E(ANGL)=295.815    |
 | E(IMPR)=77.695     E(VDW )=56.948     E(CDIH)=34.063     E(NOE )=47.846     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1081.219        E(kin)=473.095       temperature=590.018    |
 | Etotal =608.124    grad(E)=76.572     E(BOND)=168.755    E(ANGL)=264.335    |
 | E(IMPR)=74.116     E(VDW )=29.516     E(CDIH)=19.848     E(NOE )=51.556     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983363     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1089.492        E(kin)=473.095       temperature=590.018    |
 | Etotal =616.397    grad(E)=76.575     E(BOND)=168.755    E(ANGL)=264.335    |
 | E(IMPR)=74.116     E(VDW )=37.788     E(CDIH)=19.848     E(NOE )=51.556     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1006.774        E(kin)=450.747       temperature=562.147    |
 | Etotal =556.027    grad(E)=75.712     E(BOND)=142.144    E(ANGL)=239.191    |
 | E(IMPR)=67.229     E(VDW )=19.443     E(CDIH)=21.641     E(NOE )=66.378     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02209     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1010.671        E(kin)=450.747       temperature=562.147    |
 | Etotal =559.924    grad(E)=75.711     E(BOND)=142.144    E(ANGL)=239.191    |
 | E(IMPR)=67.229     E(VDW )=23.341     E(CDIH)=21.641     E(NOE )=66.378     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=937.447         E(kin)=383.171       temperature=477.869    |
 | Etotal =554.276    grad(E)=72.828     E(BOND)=164.535    E(ANGL)=237.027    |
 | E(IMPR)=51.066     E(VDW )=26.244     E(CDIH)=27.385     E(NOE )=48.019     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.955738     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=943.611         E(kin)=383.171       temperature=477.869    |
 | Etotal =560.440    grad(E)=72.824     E(BOND)=164.535    E(ANGL)=237.027    |
 | E(IMPR)=51.066     E(VDW )=32.408     E(CDIH)=27.385     E(NOE )=48.019     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=853.123         E(kin)=351.350       temperature=438.184    |
 | Etotal =501.773    grad(E)=67.171     E(BOND)=140.237    E(ANGL)=215.256    |
 | E(IMPR)=39.663     E(VDW )=31.610     E(CDIH)=30.304     E(NOE )=44.703     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973743     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=859.922         E(kin)=351.350       temperature=438.184    |
 | Etotal =508.572    grad(E)=67.198     E(BOND)=140.237    E(ANGL)=215.256    |
 | E(IMPR)=39.663     E(VDW )=38.409     E(CDIH)=30.304     E(NOE )=44.703     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=764.919         E(kin)=303.012       temperature=377.900    |
 | Etotal =461.906    grad(E)=63.214     E(BOND)=133.633    E(ANGL)=183.837    |
 | E(IMPR)=46.087     E(VDW )=31.423     E(CDIH)=26.469     E(NOE )=40.457     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.944751     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=771.799         E(kin)=303.012       temperature=377.900    |
 | Etotal =468.786    grad(E)=63.238     E(BOND)=133.633    E(ANGL)=183.837    |
 | E(IMPR)=46.087     E(VDW )=38.303     E(CDIH)=26.469     E(NOE )=40.457     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=678.865         E(kin)=279.451       temperature=348.516    |
 | Etotal =399.414    grad(E)=60.310     E(BOND)=102.681    E(ANGL)=153.618    |
 | E(IMPR)=43.388     E(VDW )=27.607     E(CDIH)=28.159     E(NOE )=43.961     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995760     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=683.236         E(kin)=279.451       temperature=348.516    |
 | Etotal =403.785    grad(E)=60.330     E(BOND)=102.681    E(ANGL)=153.618    |
 | E(IMPR)=43.388     E(VDW )=31.978     E(CDIH)=28.159     E(NOE )=43.961     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=594.164         E(kin)=241.298       temperature=300.933    |
 | Etotal =352.866    grad(E)=53.027     E(BOND)=71.747     E(ANGL)=147.984    |
 | E(IMPR)=30.953     E(VDW )=24.545     E(CDIH)=27.300     E(NOE )=50.335     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00311     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=597.826         E(kin)=241.298       temperature=300.933    |
 | Etotal =356.528    grad(E)=53.046     E(BOND)=71.747     E(ANGL)=147.984    |
 | E(IMPR)=30.953     E(VDW )=28.208     E(CDIH)=27.300     E(NOE )=50.335     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=521.869         E(kin)=203.728       temperature=254.078    |
 | Etotal =318.141    grad(E)=50.503     E(BOND)=72.336     E(ANGL)=125.305    |
 | E(IMPR)=29.855     E(VDW )=18.083     E(CDIH)=18.636     E(NOE )=53.926     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01631     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=524.487         E(kin)=203.728       temperature=254.078    |
 | Etotal =320.759    grad(E)=50.489     E(BOND)=72.336     E(ANGL)=125.305    |
 | E(IMPR)=29.855     E(VDW )=20.702     E(CDIH)=18.636     E(NOE )=53.926     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=436.328         E(kin)=171.986       temperature=214.491    |
 | Etotal =264.342    grad(E)=43.441     E(BOND)=58.402     E(ANGL)=83.408     |
 | E(IMPR)=22.226     E(VDW )=15.277     E(CDIH)=25.376     E(NOE )=59.654     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.07245     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=436.214         E(kin)=171.986       temperature=214.491    |
 | Etotal =264.229    grad(E)=43.461     E(BOND)=58.402     E(ANGL)=83.408     |
 | E(IMPR)=22.226     E(VDW )=15.164     E(CDIH)=25.376     E(NOE )=59.654     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=358.871         E(kin)=114.630       temperature=142.960    |
 | Etotal =244.241    grad(E)=42.100     E(BOND)=47.253     E(ANGL)=86.507     |
 | E(IMPR)=18.429     E(VDW )=15.521     E(CDIH)=24.512     E(NOE )=52.017     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.953066     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=358.554         E(kin)=114.630       temperature=142.960    |
 | Etotal =243.924    grad(E)=42.133     E(BOND)=47.253     E(ANGL)=86.507     |
 | E(IMPR)=18.429     E(VDW )=15.205     E(CDIH)=24.512     E(NOE )=52.017     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=272.400         E(kin)=82.207        temperature=102.524    |
 | Etotal =190.193    grad(E)=32.182     E(BOND)=32.759     E(ANGL)=57.675     |
 | E(IMPR)=11.211     E(VDW )=7.742      E(CDIH)=26.592     E(NOE )=54.215     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02524     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =145.305    grad(E)=3.557      E(BOND)=5.309      E(ANGL)=21.263     |
 | E(IMPR)=3.223      E(VDW )=34.582     E(CDIH)=26.191     E(NOE )=54.737     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =138.930    grad(E)=2.354      E(BOND)=5.040      E(ANGL)=19.644     |
 | E(IMPR)=2.725      E(VDW )=29.853     E(CDIH)=25.913     E(NOE )=55.754     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =136.169    grad(E)=1.659      E(BOND)=5.527      E(ANGL)=19.643     |
 | E(IMPR)=2.394      E(VDW )=28.126     E(CDIH)=25.630     E(NOE )=54.850     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =134.032    grad(E)=2.211      E(BOND)=5.002      E(ANGL)=18.625     |
 | E(IMPR)=2.439      E(VDW )=27.739     E(CDIH)=25.771     E(NOE )=54.456     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =132.182    grad(E)=1.473      E(BOND)=4.948      E(ANGL)=18.642     |
 | E(IMPR)=2.434      E(VDW )=26.734     E(CDIH)=26.153     E(NOE )=53.270     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =130.844    grad(E)=0.937      E(BOND)=4.594      E(ANGL)=18.629     |
 | E(IMPR)=2.635      E(VDW )=26.078     E(CDIH)=26.042     E(NOE )=52.866     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =129.905    grad(E)=0.975      E(BOND)=4.766      E(ANGL)=18.843     |
 | E(IMPR)=2.649      E(VDW )=25.449     E(CDIH)=25.453     E(NOE )=52.746     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =129.022    grad(E)=0.742      E(BOND)=4.597      E(ANGL)=18.549     |
 | E(IMPR)=2.567      E(VDW )=25.173     E(CDIH)=25.456     E(NOE )=52.681     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0001 -----------------------
 | Etotal =128.282    grad(E)=1.101      E(BOND)=4.428      E(ANGL)=18.543     |
 | E(IMPR)=2.498      E(VDW )=25.041     E(CDIH)=25.759     E(NOE )=52.013     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =127.336    grad(E)=0.956      E(BOND)=4.755      E(ANGL)=18.615     |
 | E(IMPR)=2.445      E(VDW )=24.254     E(CDIH)=25.337     E(NOE )=51.930     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =126.773    grad(E)=0.761      E(BOND)=4.550      E(ANGL)=18.556     |
 | E(IMPR)=2.368      E(VDW )=24.574     E(CDIH)=24.932     E(NOE )=51.794     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =126.274    grad(E)=0.681      E(BOND)=4.286      E(ANGL)=18.502     |
 | E(IMPR)=2.397      E(VDW )=24.986     E(CDIH)=24.776     E(NOE )=51.327     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =125.830    grad(E)=0.747      E(BOND)=4.412      E(ANGL)=18.500     |
 | E(IMPR)=2.386      E(VDW )=24.920     E(CDIH)=24.057     E(NOE )=51.555     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =125.347    grad(E)=0.611      E(BOND)=4.451      E(ANGL)=18.682     |
 | E(IMPR)=2.412      E(VDW )=24.285     E(CDIH)=23.657     E(NOE )=51.859     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =124.809    grad(E)=0.815      E(BOND)=4.549      E(ANGL)=19.094     |
 | E(IMPR)=2.427      E(VDW )=23.528     E(CDIH)=23.441     E(NOE )=51.769     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.282    grad(E)=0.812      E(BOND)=4.319      E(ANGL)=18.761     |
 | E(IMPR)=2.354      E(VDW )=23.351     E(CDIH)=23.398     E(NOE )=52.100     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =123.897    grad(E)=0.773      E(BOND)=4.483      E(ANGL)=18.581     |
 | E(IMPR)=2.371      E(VDW )=23.064     E(CDIH)=23.488     E(NOE )=51.910     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =123.419    grad(E)=0.797      E(BOND)=4.348      E(ANGL)=18.554     |
 | E(IMPR)=2.345      E(VDW )=22.701     E(CDIH)=23.483     E(NOE )=51.988     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =122.995    grad(E)=0.835      E(BOND)=4.331      E(ANGL)=18.755     |
 | E(IMPR)=2.459      E(VDW )=22.070     E(CDIH)=23.184     E(NOE )=52.196     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.467    grad(E)=0.748      E(BOND)=4.156      E(ANGL)=18.886     |
 | E(IMPR)=2.411      E(VDW )=21.804     E(CDIH)=23.340     E(NOE )=51.869     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.195    grad(E)=0.537      E(BOND)=4.151      E(ANGL)=18.991     |
 | E(IMPR)=2.392      E(VDW )=21.462     E(CDIH)=23.435     E(NOE )=51.764     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.850    grad(E)=0.414      E(BOND)=4.273      E(ANGL)=18.741     |
 | E(IMPR)=2.320      E(VDW )=21.277     E(CDIH)=23.615     E(NOE )=51.625     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.475    grad(E)=0.800      E(BOND)=4.333      E(ANGL)=18.391     |
 | E(IMPR)=2.292      E(VDW )=21.101     E(CDIH)=23.306     E(NOE )=52.054     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.132    grad(E)=0.533      E(BOND)=4.192      E(ANGL)=18.065     |
 | E(IMPR)=2.235      E(VDW )=20.877     E(CDIH)=23.393     E(NOE )=52.371     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.873    grad(E)=0.478      E(BOND)=4.158      E(ANGL)=17.826     |
 | E(IMPR)=2.239      E(VDW )=20.831     E(CDIH)=23.431     E(NOE )=52.388     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.705    grad(E)=0.309      E(BOND)=4.136      E(ANGL)=17.617     |
 | E(IMPR)=2.196      E(VDW )=20.788     E(CDIH)=23.327     E(NOE )=52.641     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.596    grad(E)=0.386      E(BOND)=4.104      E(ANGL)=17.463     |
 | E(IMPR)=2.195      E(VDW )=20.788     E(CDIH)=23.393     E(NOE )=52.654     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.466    grad(E)=0.306      E(BOND)=4.100      E(ANGL)=17.555     |
 | E(IMPR)=2.183      E(VDW )=20.765     E(CDIH)=23.572     E(NOE )=52.291     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.344    grad(E)=0.372      E(BOND)=4.128      E(ANGL)=17.725     |
 | E(IMPR)=2.233      E(VDW )=20.585     E(CDIH)=23.632     E(NOE )=52.042     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.228    grad(E)=0.313      E(BOND)=4.139      E(ANGL)=17.823     |
 | E(IMPR)=2.254      E(VDW )=20.428     E(CDIH)=23.786     E(NOE )=51.799     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.096    grad(E)=0.479      E(BOND)=4.122      E(ANGL)=17.779     |
 | E(IMPR)=2.282      E(VDW )=20.210     E(CDIH)=23.860     E(NOE )=51.842     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.879    grad(E)=0.366      E(BOND)=4.208      E(ANGL)=17.952     |
 | E(IMPR)=2.247      E(VDW )=19.992     E(CDIH)=23.737     E(NOE )=51.743     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.702    grad(E)=0.430      E(BOND)=4.233      E(ANGL)=17.944     |
 | E(IMPR)=2.253      E(VDW )=19.872     E(CDIH)=23.959     E(NOE )=51.441     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.586    grad(E)=0.361      E(BOND)=4.136      E(ANGL)=17.916     |
 | E(IMPR)=2.280      E(VDW )=19.711     E(CDIH)=24.213     E(NOE )=51.330     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.482    grad(E)=0.420      E(BOND)=4.145      E(ANGL)=17.933     |
 | E(IMPR)=2.295      E(VDW )=19.755     E(CDIH)=24.019     E(NOE )=51.335     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.324    grad(E)=0.519      E(BOND)=4.206      E(ANGL)=17.947     |
 | E(IMPR)=2.241      E(VDW )=19.875     E(CDIH)=23.650     E(NOE )=51.406     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.117    grad(E)=0.502      E(BOND)=4.120      E(ANGL)=17.588     |
 | E(IMPR)=2.255      E(VDW )=19.809     E(CDIH)=23.754     E(NOE )=51.590     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.903    grad(E)=0.312      E(BOND)=3.965      E(ANGL)=17.515     |
 | E(IMPR)=2.243      E(VDW )=19.819     E(CDIH)=23.742     E(NOE )=51.619     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =118.764    grad(E)=0.338      E(BOND)=3.985      E(ANGL)=17.394     |
 | E(IMPR)=2.263      E(VDW )=19.899     E(CDIH)=23.686     E(NOE )=51.538     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.633    grad(E)=0.523      E(BOND)=4.051      E(ANGL)=17.369     |
 | E(IMPR)=2.229      E(VDW )=19.853     E(CDIH)=23.755     E(NOE )=51.378     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   5.919 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -0.919  E(NOE)=  33.435

 NOEPRI: RMS diff. =   0.075,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.075,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.753249E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -49.852  Energy=    0.032 C=    1.000 Equil=  -70.065 Delta=  -10.213
 Range=  10.000 Exponent=  2
 ========================================
      6    PRO  N   
      6    PRO  CA  
      6    PRO  C   
      7    SER  N   
 Dihedral=  165.738  Energy=    0.021 C=    1.000 Equil=  147.356 Delta=   -8.382
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=   -7.813  Energy=    0.059 C=    1.000 Equil=  -31.762 Delta=  -13.949
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     3
 RMS deviation=   4.031
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    4.03069     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    3.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.385906E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.479
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.479492     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.320
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.319873     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_92.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_92.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    93.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.168178052E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.17310     -0.16061     -0.12394
         ang. mom. [amu A/ps]  :  34116.93898 -58745.64316 -13534.35551
         kin. ener. [Kcal/mol] :      2.28633
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1684.809        E(kin)=905.280       temperature=1129.016   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2019.355        E(kin)=777.765       temperature=969.986    |
 | Etotal =1241.590   grad(E)=62.910     E(BOND)=248.614    E(ANGL)=440.521    |
 | E(IMPR)=87.298     E(VDW )=11.641     E(CDIH)=134.085    E(NOE )=319.430    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1898.074        E(kin)=826.018       temperature=1030.164   |
 | Etotal =1072.055   grad(E)=61.965     E(BOND)=239.972    E(ANGL)=337.802    |
 | E(IMPR)=101.707    E(VDW )=13.160     E(CDIH)=106.169    E(NOE )=273.245    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1867.811        E(kin)=769.994       temperature=960.294    |
 | Etotal =1097.817   grad(E)=62.049     E(BOND)=233.486    E(ANGL)=449.061    |
 | E(IMPR)=73.128     E(VDW )=15.763     E(CDIH)=116.953    E(NOE )=209.426    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1785.752        E(kin)=808.660       temperature=1008.516   |
 | Etotal =977.092    grad(E)=58.475     E(BOND)=212.285    E(ANGL)=361.288    |
 | E(IMPR)=90.067     E(VDW )=18.079     E(CDIH)=92.138     E(NOE )=203.235    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1779.925        E(kin)=780.046       temperature=972.830    |
 | Etotal =999.879    grad(E)=58.012     E(BOND)=205.417    E(ANGL)=414.163    |
 | E(IMPR)=85.793     E(VDW )=19.875     E(CDIH)=88.540     E(NOE )=186.091    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1750.262        E(kin)=837.593       temperature=1044.600   |
 | Etotal =912.669    grad(E)=56.715     E(BOND)=213.486    E(ANGL)=336.444    |
 | E(IMPR)=86.657     E(VDW )=20.889     E(CDIH)=101.276    E(NOE )=153.917    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1730.863        E(kin)=816.972       temperature=1018.883   |
 | Etotal =913.891    grad(E)=53.698     E(BOND)=200.623    E(ANGL)=362.468    |
 | E(IMPR)=73.912     E(VDW )=21.434     E(CDIH)=124.471    E(NOE )=130.983    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1678.652        E(kin)=769.736       temperature=959.972    |
 | Etotal =908.916    grad(E)=59.301     E(BOND)=209.380    E(ANGL)=382.346    |
 | E(IMPR)=69.668     E(VDW )=20.637     E(CDIH)=97.049     E(NOE )=129.837    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1644.926        E(kin)=785.924       temperature=980.161    |
 | Etotal =859.002    grad(E)=54.813     E(BOND)=190.169    E(ANGL)=316.385    |
 | E(IMPR)=95.884     E(VDW )=21.156     E(CDIH)=93.227     E(NOE )=142.181    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1768.615        E(kin)=779.756       temperature=972.468    |
 | Etotal =988.859    grad(E)=55.255     E(BOND)=223.199    E(ANGL)=389.861    |
 | E(IMPR)=67.348     E(VDW )=21.205     E(CDIH)=103.896    E(NOE )=183.350    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1764.794        E(kin)=799.362       temperature=996.920    |
 | Etotal =965.432    grad(E)=58.520     E(BOND)=213.386    E(ANGL)=390.530    |
 | E(IMPR)=83.203     E(VDW )=21.846     E(CDIH)=115.237    E(NOE )=141.230    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1711.246        E(kin)=809.311       temperature=1009.328   |
 | Etotal =901.934    grad(E)=58.184     E(BOND)=225.145    E(ANGL)=363.111    |
 | E(IMPR)=77.818     E(VDW )=20.770     E(CDIH)=111.863    E(NOE )=103.227    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1622.373        E(kin)=824.258       temperature=1027.969   |
 | Etotal =798.115    grad(E)=56.837     E(BOND)=213.074    E(ANGL)=341.370    |
 | E(IMPR)=101.571    E(VDW )=16.250     E(CDIH)=91.219     E(NOE )=34.632     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1561.052        E(kin)=791.214       temperature=986.759    |
 | Etotal =769.838    grad(E)=54.577     E(BOND)=199.794    E(ANGL)=375.855    |
 | E(IMPR)=71.392     E(VDW )=15.397     E(CDIH)=49.949     E(NOE )=57.450     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1649.954        E(kin)=769.200       temperature=959.304    |
 | Etotal =880.754    grad(E)=56.766     E(BOND)=220.180    E(ANGL)=390.279    |
 | E(IMPR)=100.914    E(VDW )=16.870     E(CDIH)=77.100     E(NOE )=75.411     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1605.407        E(kin)=820.530       temperature=1023.319   |
 | Etotal =784.878    grad(E)=55.905     E(BOND)=199.477    E(ANGL)=402.838    |
 | E(IMPR)=94.857     E(VDW )=19.309     E(CDIH)=51.419     E(NOE )=16.978     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1578.188        E(kin)=831.592       temperature=1037.115   |
 | Etotal =746.597    grad(E)=54.371     E(BOND)=197.802    E(ANGL)=383.472    |
 | E(IMPR)=78.904     E(VDW )=19.447     E(CDIH)=54.317     E(NOE )=12.653     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1567.377        E(kin)=848.050       temperature=1057.641   |
 | Etotal =719.327    grad(E)=54.147     E(BOND)=212.490    E(ANGL)=323.752    |
 | E(IMPR)=81.345     E(VDW )=20.888     E(CDIH)=64.712     E(NOE )=16.139     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1467.187        E(kin)=826.475       temperature=1030.733   |
 | Etotal =640.712    grad(E)=54.030     E(BOND)=199.180    E(ANGL)=278.956    |
 | E(IMPR)=69.934     E(VDW )=21.470     E(CDIH)=46.258     E(NOE )=24.914     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1519.617        E(kin)=755.707       temperature=942.477    |
 | Etotal =763.910    grad(E)=55.776     E(BOND)=212.638    E(ANGL)=389.229    |
 | E(IMPR)=63.998     E(VDW )=22.609     E(CDIH)=67.334     E(NOE )=8.102      |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1529.891        E(kin)=774.600       temperature=966.038    |
 | Etotal =755.291    grad(E)=56.060     E(BOND)=178.340    E(ANGL)=398.206    |
 | E(IMPR)=76.474     E(VDW )=20.690     E(CDIH)=63.706     E(NOE )=17.874     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1600.250        E(kin)=798.025       temperature=995.252    |
 | Etotal =802.225    grad(E)=54.849     E(BOND)=199.731    E(ANGL)=422.694    |
 | E(IMPR)=85.711     E(VDW )=19.147     E(CDIH)=59.087     E(NOE )=15.856     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1621.570        E(kin)=801.438       temperature=999.510    |
 | Etotal =820.132    grad(E)=55.912     E(BOND)=219.083    E(ANGL)=399.675    |
 | E(IMPR)=76.024     E(VDW )=17.170     E(CDIH)=65.541     E(NOE )=42.639     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1611.475        E(kin)=785.411       temperature=979.521    |
 | Etotal =826.063    grad(E)=56.031     E(BOND)=196.137    E(ANGL)=385.308    |
 | E(IMPR)=109.613    E(VDW )=16.443     E(CDIH)=58.506     E(NOE )=60.056     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1550.042        E(kin)=807.685       temperature=1007.300   |
 | Etotal =742.357    grad(E)=54.300     E(BOND)=197.019    E(ANGL)=390.975    |
 | E(IMPR)=54.076     E(VDW )=15.277     E(CDIH)=58.239     E(NOE )=26.771     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1582.129        E(kin)=811.725       temperature=1012.338   |
 | Etotal =770.404    grad(E)=55.102     E(BOND)=189.954    E(ANGL)=364.358    |
 | E(IMPR)=75.836     E(VDW )=16.012     E(CDIH)=91.717     E(NOE )=32.528     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1619.594        E(kin)=815.012       temperature=1016.438   |
 | Etotal =804.582    grad(E)=56.337     E(BOND)=210.893    E(ANGL)=402.650    |
 | E(IMPR)=74.836     E(VDW )=17.088     E(CDIH)=79.622     E(NOE )=19.492     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1569.929        E(kin)=828.500       temperature=1033.260   |
 | Etotal =741.429    grad(E)=57.404     E(BOND)=206.888    E(ANGL)=366.061    |
 | E(IMPR)=82.471     E(VDW )=20.784     E(CDIH)=54.292     E(NOE )=10.933     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1568.174        E(kin)=771.640       temperature=962.347    |
 | Etotal =796.533    grad(E)=56.157     E(BOND)=202.320    E(ANGL)=393.165    |
 | E(IMPR)=94.159     E(VDW )=19.474     E(CDIH)=76.944     E(NOE )=10.471     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1555.741        E(kin)=803.027       temperature=1001.491   |
 | Etotal =752.713    grad(E)=58.597     E(BOND)=221.140    E(ANGL)=375.957    |
 | E(IMPR)=63.823     E(VDW )=17.991     E(CDIH)=60.326     E(NOE )=13.477     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1546.586        E(kin)=767.327       temperature=956.968    |
 | Etotal =779.260    grad(E)=54.902     E(BOND)=206.023    E(ANGL)=396.717    |
 | E(IMPR)=69.519     E(VDW )=19.673     E(CDIH)=64.466     E(NOE )=22.862     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1639.492        E(kin)=809.353       temperature=1009.381   |
 | Etotal =830.139    grad(E)=55.642     E(BOND)=226.479    E(ANGL)=427.534    |
 | E(IMPR)=78.430     E(VDW )=21.442     E(CDIH)=66.050     E(NOE )=10.203     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1571.738        E(kin)=831.814       temperature=1037.393   |
 | Etotal =739.923    grad(E)=57.127     E(BOND)=207.962    E(ANGL)=375.039    |
 | E(IMPR)=76.380     E(VDW )=21.087     E(CDIH)=37.026     E(NOE )=22.429     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1550.202        E(kin)=789.011       temperature=984.011    |
 | Etotal =761.190    grad(E)=57.573     E(BOND)=186.454    E(ANGL)=384.512    |
 | E(IMPR)=109.292    E(VDW )=22.455     E(CDIH)=45.747     E(NOE )=12.730     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1584.233        E(kin)=796.955       temperature=993.919    |
 | Etotal =787.278    grad(E)=57.487     E(BOND)=219.383    E(ANGL)=388.461    |
 | E(IMPR)=92.140     E(VDW )=25.625     E(CDIH)=44.641     E(NOE )=17.027     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1588.974        E(kin)=764.043       temperature=952.872    |
 | Etotal =824.931    grad(E)=58.326     E(BOND)=215.678    E(ANGL)=413.399    |
 | E(IMPR)=92.724     E(VDW )=24.609     E(CDIH)=60.557     E(NOE )=17.964     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1626.902        E(kin)=851.786       temperature=1062.300   |
 | Etotal =775.116    grad(E)=54.525     E(BOND)=196.159    E(ANGL)=354.737    |
 | E(IMPR)=108.149    E(VDW )=25.717     E(CDIH)=65.707     E(NOE )=24.647     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1618.528        E(kin)=785.261       temperature=979.334    |
 | Etotal =833.267    grad(E)=57.015     E(BOND)=218.014    E(ANGL)=421.418    |
 | E(IMPR)=86.334     E(VDW )=26.197     E(CDIH)=60.014     E(NOE )=21.290     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1687.834        E(kin)=787.031       temperature=981.542    |
 | Etotal =900.803    grad(E)=60.403     E(BOND)=237.889    E(ANGL)=422.489    |
 | E(IMPR)=101.028    E(VDW )=29.292     E(CDIH)=86.775     E(NOE )=23.330     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1626.380        E(kin)=809.183       temperature=1009.169   |
 | Etotal =817.197    grad(E)=57.203     E(BOND)=210.410    E(ANGL)=385.349    |
 | E(IMPR)=90.760     E(VDW )=31.776     E(CDIH)=76.360     E(NOE )=22.542     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1618.308        E(kin)=839.443       temperature=1046.907   |
 | Etotal =778.865    grad(E)=54.609     E(BOND)=206.214    E(ANGL)=367.284    |
 | E(IMPR)=94.450     E(VDW )=34.930     E(CDIH)=61.392     E(NOE )=14.596     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1614.247        E(kin)=784.354       temperature=978.202    |
 | Etotal =829.893    grad(E)=57.088     E(BOND)=229.109    E(ANGL)=377.636    |
 | E(IMPR)=84.028     E(VDW )=38.912     E(CDIH)=71.489     E(NOE )=28.720     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1642.479        E(kin)=789.290       temperature=984.359    |
 | Etotal =853.189    grad(E)=58.997     E(BOND)=198.063    E(ANGL)=410.827    |
 | E(IMPR)=107.497    E(VDW )=38.193     E(CDIH)=81.568     E(NOE )=17.041     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1630.921        E(kin)=799.943       temperature=997.645    |
 | Etotal =830.978    grad(E)=59.894     E(BOND)=236.517    E(ANGL)=367.083    |
 | E(IMPR)=94.182     E(VDW )=37.614     E(CDIH)=78.247     E(NOE )=17.335     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1646.966        E(kin)=774.763       temperature=966.242    |
 | Etotal =872.203    grad(E)=60.666     E(BOND)=247.038    E(ANGL)=382.448    |
 | E(IMPR)=80.038     E(VDW )=44.055     E(CDIH)=67.749     E(NOE )=50.875     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1679.513        E(kin)=804.235       temperature=1002.997   |
 | Etotal =875.278    grad(E)=62.854     E(BOND)=232.667    E(ANGL)=412.905    |
 | E(IMPR)=87.590     E(VDW )=48.231     E(CDIH)=41.515     E(NOE )=52.371     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1634.054        E(kin)=804.853       temperature=1003.768   |
 | Etotal =829.201    grad(E)=58.838     E(BOND)=247.848    E(ANGL)=388.024    |
 | E(IMPR)=89.908     E(VDW )=50.391     E(CDIH)=44.176     E(NOE )=8.855      |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1633.336        E(kin)=765.728       temperature=954.974    |
 | Etotal =867.607    grad(E)=59.505     E(BOND)=234.349    E(ANGL)=399.018    |
 | E(IMPR)=93.398     E(VDW )=50.272     E(CDIH)=69.502     E(NOE )=21.069     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1647.805        E(kin)=786.962       temperature=981.455    |
 | Etotal =860.843    grad(E)=59.068     E(BOND)=214.275    E(ANGL)=396.675    |
 | E(IMPR)=108.662    E(VDW )=50.097     E(CDIH)=71.146     E(NOE )=19.989     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1600.206        E(kin)=805.809       temperature=1004.961   |
 | Etotal =794.397    grad(E)=59.503     E(BOND)=227.516    E(ANGL)=388.228    |
 | E(IMPR)=73.884     E(VDW )=45.236     E(CDIH)=47.706     E(NOE )=11.828     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1608.954        E(kin)=766.589       temperature=956.047    |
 | Etotal =842.365    grad(E)=59.102     E(BOND)=256.597    E(ANGL)=383.410    |
 | E(IMPR)=77.115     E(VDW )=38.346     E(CDIH)=51.367     E(NOE )=35.529     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1573.143        E(kin)=773.743       temperature=964.970    |
 | Etotal =799.400    grad(E)=59.593     E(BOND)=237.780    E(ANGL)=359.533    |
 | E(IMPR)=91.346     E(VDW )=35.750     E(CDIH)=41.506     E(NOE )=33.484     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1606.654        E(kin)=815.647       temperature=1017.230   |
 | Etotal =791.007    grad(E)=60.652     E(BOND)=239.398    E(ANGL)=383.846    |
 | E(IMPR)=75.123     E(VDW )=29.877     E(CDIH)=47.211     E(NOE )=15.553     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1591.498        E(kin)=776.082       temperature=967.887    |
 | Etotal =815.416    grad(E)=62.532     E(BOND)=238.649    E(ANGL)=340.861    |
 | E(IMPR)=112.035    E(VDW )=28.505     E(CDIH)=61.061     E(NOE )=34.305     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1595.060        E(kin)=820.983       temperature=1023.885   |
 | Etotal =774.077    grad(E)=59.772     E(BOND)=258.597    E(ANGL)=341.784    |
 | E(IMPR)=80.189     E(VDW )=26.071     E(CDIH)=52.887     E(NOE )=14.549     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1586.530        E(kin)=871.975       temperature=1087.479   |
 | Etotal =714.555    grad(E)=56.347     E(BOND)=191.662    E(ANGL)=360.707    |
 | E(IMPR)=61.481     E(VDW )=24.323     E(CDIH)=52.178     E(NOE )=24.204     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1606.159        E(kin)=801.620       temperature=999.737    |
 | Etotal =804.539    grad(E)=61.093     E(BOND)=241.009    E(ANGL)=368.647    |
 | E(IMPR)=83.935     E(VDW )=25.857     E(CDIH)=50.946     E(NOE )=34.144     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1567.288        E(kin)=851.778       temperature=1062.291   |
 | Etotal =715.510    grad(E)=58.119     E(BOND)=220.793    E(ANGL)=326.960    |
 | E(IMPR)=83.290     E(VDW )=24.458     E(CDIH)=35.005     E(NOE )=25.004     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1583.796        E(kin)=794.291       temperature=990.596    |
 | Etotal =789.505    grad(E)=59.020     E(BOND)=205.514    E(ANGL)=417.617    |
 | E(IMPR)=95.146     E(VDW )=22.661     E(CDIH)=28.188     E(NOE )=20.378     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1592.049        E(kin)=794.256       temperature=990.552    |
 | Etotal =797.794    grad(E)=58.657     E(BOND)=225.671    E(ANGL)=391.860    |
 | E(IMPR)=99.416     E(VDW )=22.483     E(CDIH)=32.410     E(NOE )=25.953     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1572.844        E(kin)=753.473       temperature=939.690    |
 | Etotal =819.371    grad(E)=60.987     E(BOND)=290.776    E(ANGL)=343.200    |
 | E(IMPR)=104.533    E(VDW )=21.221     E(CDIH)=30.126     E(NOE )=29.515     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1606.981        E(kin)=809.736       temperature=1009.858   |
 | Etotal =797.245    grad(E)=59.175     E(BOND)=231.827    E(ANGL)=390.226    |
 | E(IMPR)=78.516     E(VDW )=24.312     E(CDIH)=30.736     E(NOE )=41.628     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1625.251        E(kin)=786.159       temperature=980.454    |
 | Etotal =839.092    grad(E)=60.696     E(BOND)=239.523    E(ANGL)=424.326    |
 | E(IMPR)=96.694     E(VDW )=23.393     E(CDIH)=36.717     E(NOE )=18.440     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1607.736        E(kin)=771.828       temperature=962.581    |
 | Etotal =835.908    grad(E)=63.489     E(BOND)=239.972    E(ANGL)=427.070    |
 | E(IMPR)=89.623     E(VDW )=24.276     E(CDIH)=34.235     E(NOE )=20.733     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1562.793        E(kin)=821.597       temperature=1024.651   |
 | Etotal =741.196    grad(E)=59.059     E(BOND)=220.528    E(ANGL)=365.887    |
 | E(IMPR)=80.453     E(VDW )=24.451     E(CDIH)=34.368     E(NOE )=15.508     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1593.859        E(kin)=782.169       temperature=975.478    |
 | Etotal =811.690    grad(E)=61.519     E(BOND)=206.894    E(ANGL)=411.668    |
 | E(IMPR)=104.743    E(VDW )=24.439     E(CDIH)=43.954     E(NOE )=19.992     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1596.482        E(kin)=789.338       temperature=984.419    |
 | Etotal =807.144    grad(E)=62.497     E(BOND)=266.543    E(ANGL)=397.005    |
 | E(IMPR)=64.231     E(VDW )=23.798     E(CDIH)=41.229     E(NOE )=14.339     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1614.680        E(kin)=772.676       temperature=963.639    |
 | Etotal =842.005    grad(E)=63.994     E(BOND)=267.613    E(ANGL)=377.874    |
 | E(IMPR)=107.469    E(VDW )=22.458     E(CDIH)=39.652     E(NOE )=26.939     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1615.000        E(kin)=804.118       temperature=1002.852   |
 | Etotal =810.881    grad(E)=62.544     E(BOND)=256.376    E(ANGL)=373.460    |
 | E(IMPR)=92.587     E(VDW )=19.042     E(CDIH)=34.279     E(NOE )=35.136     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1632.458        E(kin)=829.995       temperature=1035.124   |
 | Etotal =802.463    grad(E)=64.157     E(BOND)=251.861    E(ANGL)=376.056    |
 | E(IMPR)=98.978     E(VDW )=18.152     E(CDIH)=29.527     E(NOE )=27.890     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1626.074        E(kin)=809.698       temperature=1009.810   |
 | Etotal =816.376    grad(E)=65.124     E(BOND)=260.204    E(ANGL)=390.585    |
 | E(IMPR)=98.312     E(VDW )=19.062     E(CDIH)=32.803     E(NOE )=15.410     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1611.683        E(kin)=797.535       temperature=994.642    |
 | Etotal =814.148    grad(E)=61.585     E(BOND)=233.796    E(ANGL)=420.708    |
 | E(IMPR)=76.851     E(VDW )=19.424     E(CDIH)=45.084     E(NOE )=18.284     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1630.022        E(kin)=797.728       temperature=994.883    |
 | Etotal =832.294    grad(E)=65.443     E(BOND)=281.290    E(ANGL)=385.344    |
 | E(IMPR)=73.353     E(VDW )=21.302     E(CDIH)=52.128     E(NOE )=18.877     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1600.660        E(kin)=819.874       temperature=1022.501   |
 | Etotal =780.786    grad(E)=64.292     E(BOND)=262.758    E(ANGL)=357.316    |
 | E(IMPR)=79.720     E(VDW )=21.892     E(CDIH)=33.920     E(NOE )=25.179     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1592.883        E(kin)=759.077       temperature=946.679    |
 | Etotal =833.806    grad(E)=66.637     E(BOND)=265.087    E(ANGL)=417.491    |
 | E(IMPR)=79.864     E(VDW )=22.648     E(CDIH)=27.331     E(NOE )=21.385     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1590.818        E(kin)=807.895       temperature=1007.562   |
 | Etotal =782.922    grad(E)=63.772     E(BOND)=259.780    E(ANGL)=364.395    |
 | E(IMPR)=69.961     E(VDW )=20.581     E(CDIH)=41.767     E(NOE )=26.438     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1600.596        E(kin)=782.995       temperature=976.508    |
 | Etotal =817.601    grad(E)=64.280     E(BOND)=250.677    E(ANGL)=382.968    |
 | E(IMPR)=113.145    E(VDW )=21.206     E(CDIH)=37.049     E(NOE )=12.556     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1585.552        E(kin)=797.157       temperature=994.170    |
 | Etotal =788.395    grad(E)=66.111     E(BOND)=261.588    E(ANGL)=365.531    |
 | E(IMPR)=91.183     E(VDW )=23.801     E(CDIH)=33.264     E(NOE )=13.028     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1615.195        E(kin)=779.476       temperature=972.119    |
 | Etotal =835.719    grad(E)=67.264     E(BOND)=255.417    E(ANGL)=406.521    |
 | E(IMPR)=94.287     E(VDW )=24.225     E(CDIH)=37.913     E(NOE )=17.356     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1602.622        E(kin)=841.635       temperature=1049.641   |
 | Etotal =760.986    grad(E)=66.925     E(BOND)=256.075    E(ANGL)=336.368    |
 | E(IMPR)=81.420     E(VDW )=21.610     E(CDIH)=41.086     E(NOE )=24.427     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1641.133        E(kin)=792.509       temperature=988.373    |
 | Etotal =848.624    grad(E)=66.687     E(BOND)=239.050    E(ANGL)=424.320    |
 | E(IMPR)=95.177     E(VDW )=19.475     E(CDIH)=48.780     E(NOE )=21.823     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1637.549        E(kin)=790.689       temperature=986.104    |
 | Etotal =846.860    grad(E)=67.096     E(BOND)=249.839    E(ANGL)=413.615    |
 | E(IMPR)=92.585     E(VDW )=18.564     E(CDIH)=45.284     E(NOE )=26.973     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1621.968        E(kin)=775.793       temperature=967.526    |
 | Etotal =846.175    grad(E)=65.947     E(BOND)=274.429    E(ANGL)=391.141    |
 | E(IMPR)=98.690     E(VDW )=17.717     E(CDIH)=40.785     E(NOE )=23.413     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1596.102        E(kin)=770.734       temperature=961.217    |
 | Etotal =825.368    grad(E)=69.450     E(BOND)=283.366    E(ANGL)=388.586    |
 | E(IMPR)=82.761     E(VDW )=16.888     E(CDIH)=39.022     E(NOE )=14.744     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1568.133        E(kin)=799.462       temperature=997.045    |
 | Etotal =768.671    grad(E)=65.232     E(BOND)=259.407    E(ANGL)=367.385    |
 | E(IMPR)=75.677     E(VDW )=17.658     E(CDIH)=26.424     E(NOE )=22.120     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1603.546        E(kin)=755.669       temperature=942.428    |
 | Etotal =847.878    grad(E)=65.146     E(BOND)=250.675    E(ANGL)=428.804    |
 | E(IMPR)=96.452     E(VDW )=18.169     E(CDIH)=25.615     E(NOE )=28.162     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1616.505        E(kin)=850.214       temperature=1060.340   |
 | Etotal =766.291    grad(E)=65.157     E(BOND)=253.769    E(ANGL)=354.045    |
 | E(IMPR)=83.218     E(VDW )=18.762     E(CDIH)=37.228     E(NOE )=19.268     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1612.416        E(kin)=792.815       temperature=988.755    |
 | Etotal =819.601    grad(E)=68.697     E(BOND)=294.094    E(ANGL)=365.445    |
 | E(IMPR)=89.472     E(VDW )=17.386     E(CDIH)=37.686     E(NOE )=15.516     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1645.776        E(kin)=784.299       temperature=978.135    |
 | Etotal =861.477    grad(E)=67.615     E(BOND)=284.160    E(ANGL)=399.649    |
 | E(IMPR)=74.979     E(VDW )=15.538     E(CDIH)=53.309     E(NOE )=33.843     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1670.430        E(kin)=792.753       temperature=988.678    |
 | Etotal =877.677    grad(E)=69.243     E(BOND)=297.226    E(ANGL)=394.814    |
 | E(IMPR)=91.683     E(VDW )=17.799     E(CDIH)=47.636     E(NOE )=28.520     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1623.057        E(kin)=818.878       temperature=1021.260   |
 | Etotal =804.179    grad(E)=68.922     E(BOND)=270.163    E(ANGL)=368.416    |
 | E(IMPR)=88.510     E(VDW )=18.462     E(CDIH)=44.523     E(NOE )=14.105     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1632.789        E(kin)=834.387       temperature=1040.601   |
 | Etotal =798.403    grad(E)=65.455     E(BOND)=256.182    E(ANGL)=351.241    |
 | E(IMPR)=95.543     E(VDW )=19.460     E(CDIH)=54.106     E(NOE )=21.871     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1666.693        E(kin)=828.159       temperature=1032.834   |
 | Etotal =838.534    grad(E)=66.459     E(BOND)=279.551    E(ANGL)=365.158    |
 | E(IMPR)=96.083     E(VDW )=23.367     E(CDIH)=51.592     E(NOE )=22.782     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1628.461        E(kin)=793.018       temperature=989.008    |
 | Etotal =835.443    grad(E)=67.653     E(BOND)=277.335    E(ANGL)=399.786    |
 | E(IMPR)=72.500     E(VDW )=24.402     E(CDIH)=43.499     E(NOE )=17.920     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1641.821        E(kin)=830.645       temperature=1035.934   |
 | Etotal =811.176    grad(E)=65.892     E(BOND)=268.538    E(ANGL)=381.886    |
 | E(IMPR)=80.739     E(VDW )=24.250     E(CDIH)=38.417     E(NOE )=17.346     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1630.761        E(kin)=827.868       temperature=1032.471   |
 | Etotal =802.893    grad(E)=68.335     E(BOND)=287.208    E(ANGL)=362.035    |
 | E(IMPR)=80.044     E(VDW )=23.057     E(CDIH)=31.600     E(NOE )=18.950     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1662.428        E(kin)=824.476       temperature=1028.241   |
 | Etotal =837.952    grad(E)=66.755     E(BOND)=300.964    E(ANGL)=379.527    |
 | E(IMPR)=82.869     E(VDW )=21.068     E(CDIH)=34.372     E(NOE )=19.153     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1639.318        E(kin)=805.235       temperature=1004.245   |
 | Etotal =834.082    grad(E)=67.525     E(BOND)=282.583    E(ANGL)=387.963    |
 | E(IMPR)=81.844     E(VDW )=21.806     E(CDIH)=38.321     E(NOE )=21.566     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1621.838        E(kin)=767.849       temperature=957.619    |
 | Etotal =853.989    grad(E)=69.809     E(BOND)=299.619    E(ANGL)=376.186    |
 | E(IMPR)=94.049     E(VDW )=22.561     E(CDIH)=38.975     E(NOE )=22.599     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1603.015        E(kin)=812.937       temperature=1013.850   |
 | Etotal =790.077    grad(E)=64.704     E(BOND)=259.309    E(ANGL)=356.148    |
 | E(IMPR)=96.128     E(VDW )=22.434     E(CDIH)=35.403     E(NOE )=20.655     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1580.588        E(kin)=810.934       temperature=1011.352   |
 | Etotal =769.654    grad(E)=67.355     E(BOND)=282.062    E(ANGL)=343.288    |
 | E(IMPR)=71.055     E(VDW )=21.093     E(CDIH)=35.900     E(NOE )=16.257     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1605.930        E(kin)=822.913       temperature=1026.292   |
 | Etotal =783.017    grad(E)=66.484     E(BOND)=288.344    E(ANGL)=350.819    |
 | E(IMPR)=80.815     E(VDW )=18.598     E(CDIH)=30.949     E(NOE )=13.492     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1586.482        E(kin)=759.736       temperature=947.501    |
 | Etotal =826.746    grad(E)=68.252     E(BOND)=280.782    E(ANGL)=399.976    |
 | E(IMPR)=92.929     E(VDW )=17.337     E(CDIH)=19.815     E(NOE )=15.908     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1614.645        E(kin)=829.696       temperature=1034.751   |
 | Etotal =784.949    grad(E)=66.091     E(BOND)=276.437    E(ANGL)=364.650    |
 | E(IMPR)=84.491     E(VDW )=15.968     E(CDIH)=17.070     E(NOE )=26.332     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1575.040        E(kin)=796.880       temperature=993.825    |
 | Etotal =778.160    grad(E)=67.519     E(BOND)=251.788    E(ANGL)=381.118    |
 | E(IMPR)=88.315     E(VDW )=14.962     E(CDIH)=25.479     E(NOE )=16.498     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1603.504        E(kin)=792.699       temperature=988.610    |
 | Etotal =810.806    grad(E)=68.322     E(BOND)=287.549    E(ANGL)=387.005    |
 | E(IMPR)=73.523     E(VDW )=16.085     E(CDIH)=31.050     E(NOE )=15.594     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1630.675        E(kin)=863.503       temperature=1076.913   |
 | Etotal =767.172    grad(E)=63.800     E(BOND)=256.411    E(ANGL)=350.890    |
 | E(IMPR)=84.279     E(VDW )=16.674     E(CDIH)=35.106     E(NOE )=23.812     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1619.132        E(kin)=825.101       temperature=1029.020   |
 | Etotal =794.031    grad(E)=65.331     E(BOND)=263.454    E(ANGL)=383.098    |
 | E(IMPR)=73.081     E(VDW )=14.559     E(CDIH)=41.456     E(NOE )=18.384     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1602.466        E(kin)=773.592       temperature=964.782    |
 | Etotal =828.873    grad(E)=66.455     E(BOND)=283.400    E(ANGL)=391.791    |
 | E(IMPR)=89.796     E(VDW )=13.886     E(CDIH)=27.188     E(NOE )=22.812     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1577.897        E(kin)=821.278       temperature=1024.253   |
 | Etotal =756.619    grad(E)=62.854     E(BOND)=248.812    E(ANGL)=360.562    |
 | E(IMPR)=76.663     E(VDW )=14.577     E(CDIH)=28.722     E(NOE )=27.282     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1592.006        E(kin)=783.953       temperature=977.703    |
 | Etotal =808.053    grad(E)=64.370     E(BOND)=265.384    E(ANGL)=394.881    |
 | E(IMPR)=73.564     E(VDW )=16.826     E(CDIH)=32.443     E(NOE )=24.954     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1588.636        E(kin)=757.615       temperature=944.856    |
 | Etotal =831.021    grad(E)=68.738     E(BOND)=301.199    E(ANGL)=398.971    |
 | E(IMPR)=62.628     E(VDW )=16.237     E(CDIH)=32.550     E(NOE )=19.436     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1571.804        E(kin)=795.832       temperature=992.518    |
 | Etotal =775.971    grad(E)=65.418     E(BOND)=250.379    E(ANGL)=362.501    |
 | E(IMPR)=89.350     E(VDW )=15.539     E(CDIH)=46.865     E(NOE )=11.338     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1607.880        E(kin)=794.766       temperature=991.188    |
 | Etotal =813.115    grad(E)=65.706     E(BOND)=290.010    E(ANGL)=361.370    |
 | E(IMPR)=78.654     E(VDW )=14.801     E(CDIH)=48.454     E(NOE )=19.826     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1603.023        E(kin)=781.346       temperature=974.452    |
 | Etotal =821.677    grad(E)=65.949     E(BOND)=281.321    E(ANGL)=377.289    |
 | E(IMPR)=90.446     E(VDW )=14.807     E(CDIH)=41.829     E(NOE )=15.985     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1613.094        E(kin)=802.262       temperature=1000.537   |
 | Etotal =810.832    grad(E)=65.557     E(BOND)=287.356    E(ANGL)=351.138    |
 | E(IMPR)=90.098     E(VDW )=16.940     E(CDIH)=39.262     E(NOE )=26.037     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1630.238        E(kin)=809.510       temperature=1009.577   |
 | Etotal =820.727    grad(E)=67.845     E(BOND)=292.949    E(ANGL)=373.335    |
 | E(IMPR)=73.910     E(VDW )=17.875     E(CDIH)=47.368     E(NOE )=15.291     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1599.939        E(kin)=755.948       temperature=942.776    |
 | Etotal =843.992    grad(E)=69.250     E(BOND)=285.519    E(ANGL)=397.245    |
 | E(IMPR)=86.372     E(VDW )=17.834     E(CDIH)=29.570     E(NOE )=27.452     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1603.760        E(kin)=807.104       temperature=1006.575   |
 | Etotal =796.656    grad(E)=63.209     E(BOND)=255.865    E(ANGL)=399.861    |
 | E(IMPR)=75.443     E(VDW )=20.083     E(CDIH)=30.140     E(NOE )=15.264     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1613.229        E(kin)=806.811       temperature=1006.210   |
 | Etotal =806.419    grad(E)=65.082     E(BOND)=286.773    E(ANGL)=375.954    |
 | E(IMPR)=67.058     E(VDW )=19.649     E(CDIH)=34.552     E(NOE )=22.432     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1613.090        E(kin)=819.260       temperature=1021.736   |
 | Etotal =793.830    grad(E)=64.001     E(BOND)=292.952    E(ANGL)=338.179    |
 | E(IMPR)=84.234     E(VDW )=22.278     E(CDIH)=37.000     E(NOE )=19.186     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1623.247        E(kin)=838.352       temperature=1045.546   |
 | Etotal =784.896    grad(E)=61.048     E(BOND)=207.006    E(ANGL)=406.496    |
 | E(IMPR)=82.064     E(VDW )=22.635     E(CDIH)=41.121     E(NOE )=25.574     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1624.952        E(kin)=798.992       temperature=996.459    |
 | Etotal =825.960    grad(E)=65.786     E(BOND)=282.184    E(ANGL)=391.750    |
 | E(IMPR)=70.090     E(VDW )=23.791     E(CDIH)=37.309     E(NOE )=20.835     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1628.124        E(kin)=819.420       temperature=1021.935   |
 | Etotal =808.704    grad(E)=64.336     E(BOND)=266.101    E(ANGL)=380.534    |
 | E(IMPR)=86.966     E(VDW )=23.012     E(CDIH)=35.136     E(NOE )=16.955     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1610.185        E(kin)=779.378       temperature=971.998    |
 | Etotal =830.807    grad(E)=66.441     E(BOND)=298.202    E(ANGL)=391.271    |
 | E(IMPR)=70.096     E(VDW )=21.944     E(CDIH)=35.801     E(NOE )=13.492     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1601.910        E(kin)=825.975       temperature=1030.111   |
 | Etotal =775.935    grad(E)=65.751     E(BOND)=270.920    E(ANGL)=357.840    |
 | E(IMPR)=81.620     E(VDW )=20.615     E(CDIH)=31.472     E(NOE )=13.466     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1610.535        E(kin)=767.553       temperature=957.249    |
 | Etotal =842.982    grad(E)=69.071     E(BOND)=318.678    E(ANGL)=380.824    |
 | E(IMPR)=80.423     E(VDW )=19.240     E(CDIH)=27.730     E(NOE )=16.087     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1565.540        E(kin)=808.243       temperature=1007.996   |
 | Etotal =757.297    grad(E)=65.480     E(BOND)=269.545    E(ANGL)=360.545    |
 | E(IMPR)=68.116     E(VDW )=16.063     E(CDIH)=32.104     E(NOE )=10.924     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1620.222        E(kin)=775.018       temperature=966.560    |
 | Etotal =845.203    grad(E)=69.142     E(BOND)=261.433    E(ANGL)=411.028    |
 | E(IMPR)=94.785     E(VDW )=16.712     E(CDIH)=24.810     E(NOE )=36.436     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1604.565        E(kin)=809.196       temperature=1009.184   |
 | Etotal =795.369    grad(E)=66.385     E(BOND)=244.664    E(ANGL)=390.779    |
 | E(IMPR)=84.084     E(VDW )=15.392     E(CDIH)=25.970     E(NOE )=34.480     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1596.225        E(kin)=823.726       temperature=1027.306   |
 | Etotal =772.499    grad(E)=65.800     E(BOND)=279.158    E(ANGL)=368.962    |
 | E(IMPR)=57.352     E(VDW )=17.420     E(CDIH)=37.557     E(NOE )=12.049     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1629.559        E(kin)=757.307       temperature=944.472    |
 | Etotal =872.252    grad(E)=69.360     E(BOND)=298.871    E(ANGL)=429.501    |
 | E(IMPR)=65.287     E(VDW )=20.037     E(CDIH)=37.637     E(NOE )=20.919     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1629.324        E(kin)=753.928       temperature=940.257    |
 | Etotal =875.396    grad(E)=68.634     E(BOND)=279.631    E(ANGL)=432.050    |
 | E(IMPR)=86.293     E(VDW )=21.620     E(CDIH)=30.475     E(NOE )=25.327     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1627.291        E(kin)=844.676       temperature=1053.433   |
 | Etotal =782.615    grad(E)=65.564     E(BOND)=269.256    E(ANGL)=366.627    |
 | E(IMPR)=78.813     E(VDW )=20.937     E(CDIH)=27.614     E(NOE )=19.368     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1649.226        E(kin)=810.108       temperature=1010.322   |
 | Etotal =839.118    grad(E)=65.279     E(BOND)=280.107    E(ANGL)=398.784    |
 | E(IMPR)=94.703     E(VDW )=18.946     E(CDIH)=29.658     E(NOE )=16.920     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1640.664        E(kin)=785.099       temperature=979.132    |
 | Etotal =855.565    grad(E)=68.051     E(BOND)=294.678    E(ANGL)=398.838    |
 | E(IMPR)=102.664    E(VDW )=17.872     E(CDIH)=22.014     E(NOE )=19.499     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1633.758        E(kin)=817.680       temperature=1019.766   |
 | Etotal =816.078    grad(E)=66.746     E(BOND)=269.248    E(ANGL)=379.147    |
 | E(IMPR)=104.372    E(VDW )=17.133     E(CDIH)=20.985     E(NOE )=25.194     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1631.704        E(kin)=820.829       temperature=1023.693   |
 | Etotal =810.874    grad(E)=68.757     E(BOND)=290.733    E(ANGL)=350.813    |
 | E(IMPR)=107.509    E(VDW )=16.223     E(CDIH)=25.432     E(NOE )=20.164     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1591.444        E(kin)=801.123       temperature=999.117    |
 | Etotal =790.321    grad(E)=65.238     E(BOND)=258.072    E(ANGL)=388.730    |
 | E(IMPR)=78.790     E(VDW )=14.983     E(CDIH)=32.632     E(NOE )=17.114     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1614.747        E(kin)=852.118       temperature=1062.714   |
 | Etotal =762.630    grad(E)=63.522     E(BOND)=270.381    E(ANGL)=339.565    |
 | E(IMPR)=83.932     E(VDW )=16.060     E(CDIH)=40.052     E(NOE )=12.641     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1636.334        E(kin)=758.415       temperature=945.853    |
 | Etotal =877.919    grad(E)=68.355     E(BOND)=290.933    E(ANGL)=422.720    |
 | E(IMPR)=86.137     E(VDW )=15.188     E(CDIH)=48.088     E(NOE )=14.853     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1634.493        E(kin)=807.274       temperature=1006.787   |
 | Etotal =827.219    grad(E)=67.664     E(BOND)=284.067    E(ANGL)=365.370    |
 | E(IMPR)=97.465     E(VDW )=15.065     E(CDIH)=41.255     E(NOE )=23.998     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1673.873        E(kin)=828.590       temperature=1033.371   |
 | Etotal =845.284    grad(E)=65.954     E(BOND)=277.380    E(ANGL)=401.934    |
 | E(IMPR)=80.374     E(VDW )=14.593     E(CDIH)=52.487     E(NOE )=18.516     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1649.151        E(kin)=792.762       temperature=988.689    |
 | Etotal =856.389    grad(E)=70.409     E(BOND)=309.762    E(ANGL)=360.911    |
 | E(IMPR)=98.312     E(VDW )=14.448     E(CDIH)=49.961     E(NOE )=22.995     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1622.870        E(kin)=778.997       temperature=971.522    |
 | Etotal =843.873    grad(E)=68.557     E(BOND)=300.977    E(ANGL)=373.945    |
 | E(IMPR)=89.098     E(VDW )=15.389     E(CDIH)=51.974     E(NOE )=12.491     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1638.858        E(kin)=832.484       temperature=1038.228   |
 | Etotal =806.374    grad(E)=65.902     E(BOND)=262.845    E(ANGL)=374.735    |
 | E(IMPR)=93.808     E(VDW )=16.074     E(CDIH)=47.519     E(NOE )=11.393     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1636.820        E(kin)=834.267       temperature=1040.452   |
 | Etotal =802.554    grad(E)=67.779     E(BOND)=307.484    E(ANGL)=333.285    |
 | E(IMPR)=81.457     E(VDW )=15.299     E(CDIH)=49.628     E(NOE )=15.401     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1606.546        E(kin)=809.910       temperature=1010.075   |
 | Etotal =796.636    grad(E)=65.017     E(BOND)=262.625    E(ANGL)=381.709    |
 | E(IMPR)=84.888     E(VDW )=16.765     E(CDIH)=37.096     E(NOE )=13.553     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1639.824        E(kin)=816.087       temperature=1017.779   |
 | Etotal =823.737    grad(E)=67.661     E(BOND)=288.334    E(ANGL)=354.985    |
 | E(IMPR)=98.519     E(VDW )=17.220     E(CDIH)=41.419     E(NOE )=23.260     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1662.008        E(kin)=756.058       temperature=942.913    |
 | Etotal =905.950    grad(E)=73.816     E(BOND)=335.795    E(ANGL)=404.012    |
 | E(IMPR)=82.923     E(VDW )=18.194     E(CDIH)=44.225     E(NOE )=20.800     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1631.291        E(kin)=835.402       temperature=1041.867   |
 | Etotal =795.889    grad(E)=66.900     E(BOND)=279.107    E(ANGL)=355.082    |
 | E(IMPR)=85.295     E(VDW )=20.989     E(CDIH)=38.870     E(NOE )=16.548     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1635.007        E(kin)=791.493       temperature=987.106    |
 | Etotal =843.513    grad(E)=68.434     E(BOND)=291.008    E(ANGL)=365.646    |
 | E(IMPR)=104.655    E(VDW )=19.045     E(CDIH)=37.480     E(NOE )=25.679     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1630.913        E(kin)=827.788       temperature=1032.371   |
 | Etotal =803.125    grad(E)=67.419     E(BOND)=276.667    E(ANGL)=404.979    |
 | E(IMPR)=61.891     E(VDW )=18.513     E(CDIH)=29.506     E(NOE )=11.569     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1608.861        E(kin)=713.925       temperature=890.367    |
 | Etotal =894.936    grad(E)=72.727     E(BOND)=329.621    E(ANGL)=432.957    |
 | E(IMPR)=71.833     E(VDW )=16.816     E(CDIH)=28.735     E(NOE )=14.973     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1595.131        E(kin)=779.316       temperature=971.920    |
 | Etotal =815.815    grad(E)=68.840     E(BOND)=284.993    E(ANGL)=388.947    |
 | E(IMPR)=79.765     E(VDW )=18.532     E(CDIH)=29.585     E(NOE )=13.993     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1625.663        E(kin)=826.588       temperature=1030.875   |
 | Etotal =799.075    grad(E)=66.682     E(BOND)=265.763    E(ANGL)=378.230    |
 | E(IMPR)=89.215     E(VDW )=18.880     E(CDIH)=29.198     E(NOE )=17.789     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1646.219        E(kin)=795.055       temperature=991.548    |
 | Etotal =851.164    grad(E)=70.175     E(BOND)=295.976    E(ANGL)=423.237    |
 | E(IMPR)=71.995     E(VDW )=20.112     E(CDIH)=31.648     E(NOE )=8.195      |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1639.461        E(kin)=802.060       temperature=1000.285   |
 | Etotal =837.401    grad(E)=68.489     E(BOND)=265.494    E(ANGL)=394.459    |
 | E(IMPR)=89.576     E(VDW )=21.916     E(CDIH)=43.167     E(NOE )=22.788     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1635.482        E(kin)=790.365       temperature=985.700    |
 | Etotal =845.116    grad(E)=67.911     E(BOND)=290.709    E(ANGL)=382.404    |
 | E(IMPR)=84.341     E(VDW )=22.244     E(CDIH)=46.313     E(NOE )=19.107     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1640.789        E(kin)=785.916       temperature=980.151    |
 | Etotal =854.873    grad(E)=68.684     E(BOND)=305.345    E(ANGL)=386.469    |
 | E(IMPR)=88.075     E(VDW )=22.351     E(CDIH)=37.264     E(NOE )=15.369     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1625.409        E(kin)=806.210       temperature=1005.461   |
 | Etotal =819.199    grad(E)=69.193     E(BOND)=269.368    E(ANGL)=393.217    |
 | E(IMPR)=81.127     E(VDW )=21.711     E(CDIH)=33.398     E(NOE )=20.379     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1619.066        E(kin)=794.841       temperature=991.282    |
 | Etotal =824.225    grad(E)=66.542     E(BOND)=249.595    E(ANGL)=422.571    |
 | E(IMPR)=81.912     E(VDW )=22.153     E(CDIH)=33.241     E(NOE )=14.754     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1623.994        E(kin)=794.245       temperature=990.539    |
 | Etotal =829.749    grad(E)=69.574     E(BOND)=278.844    E(ANGL)=385.030    |
 | E(IMPR)=96.747     E(VDW )=21.830     E(CDIH)=32.758     E(NOE )=14.540     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1640.001        E(kin)=783.991       temperature=977.750    |
 | Etotal =856.009    grad(E)=68.192     E(BOND)=291.612    E(ANGL)=364.214    |
 | E(IMPR)=126.795    E(VDW )=22.414     E(CDIH)=31.943     E(NOE )=19.031     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1637.546        E(kin)=772.755       temperature=963.737    |
 | Etotal =864.791    grad(E)=70.651     E(BOND)=329.287    E(ANGL)=376.880    |
 | E(IMPR)=89.853     E(VDW )=22.526     E(CDIH)=34.808     E(NOE )=11.438     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1598.012        E(kin)=819.307       temperature=1021.794   |
 | Etotal =778.705    grad(E)=66.414     E(BOND)=297.370    E(ANGL)=335.229    |
 | E(IMPR)=61.137     E(VDW )=22.427     E(CDIH)=43.244     E(NOE )=19.297     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1614.961        E(kin)=821.197       temperature=1024.151   |
 | Etotal =793.764    grad(E)=67.418     E(BOND)=273.737    E(ANGL)=377.337    |
 | E(IMPR)=67.163     E(VDW )=21.904     E(CDIH)=35.846     E(NOE )=17.777     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1632.529        E(kin)=795.430       temperature=992.016    |
 | Etotal =837.099    grad(E)=68.093     E(BOND)=298.353    E(ANGL)=403.443    |
 | E(IMPR)=60.626     E(VDW )=21.584     E(CDIH)=31.479     E(NOE )=21.613     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1621.517        E(kin)=753.539       temperature=939.772    |
 | Etotal =867.978    grad(E)=70.011     E(BOND)=310.534    E(ANGL)=406.474    |
 | E(IMPR)=86.393     E(VDW )=21.806     E(CDIH)=30.040     E(NOE )=12.730     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1635.763        E(kin)=831.462       temperature=1036.953   |
 | Etotal =804.301    grad(E)=67.973     E(BOND)=290.856    E(ANGL)=371.320    |
 | E(IMPR)=71.519     E(VDW )=21.453     E(CDIH)=30.954     E(NOE )=18.199     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1629.863        E(kin)=809.700       temperature=1009.813   |
 | Etotal =820.163    grad(E)=68.945     E(BOND)=295.273    E(ANGL)=387.015    |
 | E(IMPR)=79.214     E(VDW )=21.174     E(CDIH)=26.593     E(NOE )=10.894     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1644.980        E(kin)=807.601       temperature=1007.195   |
 | Etotal =837.380    grad(E)=70.833     E(BOND)=298.729    E(ANGL)=369.136    |
 | E(IMPR)=92.880     E(VDW )=20.926     E(CDIH)=39.008     E(NOE )=16.701     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1625.084        E(kin)=836.006       temperature=1042.621   |
 | Etotal =789.078    grad(E)=66.901     E(BOND)=254.725    E(ANGL)=379.361    |
 | E(IMPR)=96.823     E(VDW )=19.827     E(CDIH)=28.297     E(NOE )=10.045     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1605.391        E(kin)=790.318       temperature=985.641    |
 | Etotal =815.073    grad(E)=69.231     E(BOND)=279.498    E(ANGL)=383.312    |
 | E(IMPR)=92.395     E(VDW )=18.853     E(CDIH)=28.060     E(NOE )=12.955     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1619.833        E(kin)=773.355       temperature=964.486    |
 | Etotal =846.477    grad(E)=71.503     E(BOND)=310.729    E(ANGL)=388.963    |
 | E(IMPR)=74.663     E(VDW )=19.265     E(CDIH)=32.185     E(NOE )=20.673     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1616.707        E(kin)=798.456       temperature=995.790    |
 | Etotal =818.251    grad(E)=68.466     E(BOND)=297.968    E(ANGL)=375.254    |
 | E(IMPR)=84.266     E(VDW )=17.935     E(CDIH)=21.091     E(NOE )=21.736     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1605.125        E(kin)=784.847       temperature=978.818    |
 | Etotal =820.277    grad(E)=68.537     E(BOND)=281.983    E(ANGL)=394.389    |
 | E(IMPR)=88.663     E(VDW )=17.152     E(CDIH)=25.256     E(NOE )=12.835     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1640.328        E(kin)=795.714       temperature=992.370    |
 | Etotal =844.614    grad(E)=68.725     E(BOND)=273.351    E(ANGL)=404.239    |
 | E(IMPR)=101.306    E(VDW )=17.508     E(CDIH)=37.613     E(NOE )=10.597     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1634.875        E(kin)=796.991       temperature=993.963    |
 | Etotal =837.883    grad(E)=69.839     E(BOND)=326.368    E(ANGL)=364.843    |
 | E(IMPR)=76.535     E(VDW )=16.908     E(CDIH)=38.197     E(NOE )=15.032     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1657.226        E(kin)=802.591       temperature=1000.947   |
 | Etotal =854.635    grad(E)=69.409     E(BOND)=268.501    E(ANGL)=417.612    |
 | E(IMPR)=80.507     E(VDW )=18.071     E(CDIH)=40.517     E(NOE )=29.428     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1634.595        E(kin)=796.991       temperature=993.963    |
 | Etotal =837.604    grad(E)=67.931     E(BOND)=296.401    E(ANGL)=389.953    |
 | E(IMPR)=78.193     E(VDW )=16.936     E(CDIH)=43.053     E(NOE )=13.069     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1659.425        E(kin)=766.324       temperature=955.717    |
 | Etotal =893.101    grad(E)=70.397     E(BOND)=325.055    E(ANGL)=388.352    |
 | E(IMPR)=96.184     E(VDW )=17.169     E(CDIH)=48.264     E(NOE )=18.077     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1629.607        E(kin)=787.737       temperature=982.422    |
 | Etotal =841.870    grad(E)=71.888     E(BOND)=325.722    E(ANGL)=383.314    |
 | E(IMPR)=65.837     E(VDW )=17.108     E(CDIH)=32.667     E(NOE )=17.223     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1615.584        E(kin)=782.583       temperature=975.994    |
 | Etotal =833.002    grad(E)=66.871     E(BOND)=257.257    E(ANGL)=421.982    |
 | E(IMPR)=90.971     E(VDW )=17.953     E(CDIH)=30.093     E(NOE )=14.745     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1635.610        E(kin)=807.575       temperature=1007.162   |
 | Etotal =828.035    grad(E)=67.660     E(BOND)=297.230    E(ANGL)=389.049    |
 | E(IMPR)=82.997     E(VDW )=18.489     E(CDIH)=32.422     E(NOE )=7.848      |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1626.902        E(kin)=844.956       temperature=1053.782   |
 | Etotal =781.946    grad(E)=65.628     E(BOND)=285.720    E(ANGL)=363.843    |
 | E(IMPR)=67.536     E(VDW )=18.067     E(CDIH)=31.558     E(NOE )=15.223     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1635.157        E(kin)=791.826       temperature=987.521    |
 | Etotal =843.332    grad(E)=68.646     E(BOND)=291.725    E(ANGL)=410.937    |
 | E(IMPR)=81.056     E(VDW )=17.252     E(CDIH)=23.650     E(NOE )=18.712     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1627.280        E(kin)=807.489       temperature=1007.055   |
 | Etotal =819.791    grad(E)=68.709     E(BOND)=298.025    E(ANGL)=390.881    |
 | E(IMPR)=76.415     E(VDW )=16.579     E(CDIH)=30.635     E(NOE )=7.257      |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1623.786        E(kin)=747.337       temperature=932.038    |
 | Etotal =876.448    grad(E)=71.201     E(BOND)=308.234    E(ANGL)=435.571    |
 | E(IMPR)=68.100     E(VDW )=15.624     E(CDIH)=29.904     E(NOE )=19.015     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1617.942        E(kin)=847.495       temperature=1056.949   |
 | Etotal =770.448    grad(E)=66.884     E(BOND)=264.518    E(ANGL)=353.455    |
 | E(IMPR)=74.297     E(VDW )=17.027     E(CDIH)=37.835     E(NOE )=23.317     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1630.304        E(kin)=808.505       temperature=1008.323   |
 | Etotal =821.799    grad(E)=67.551     E(BOND)=294.715    E(ANGL)=367.975    |
 | E(IMPR)=74.120     E(VDW )=17.530     E(CDIH)=47.016     E(NOE )=20.443     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1656.333        E(kin)=741.432       temperature=924.673    |
 | Etotal =914.901    grad(E)=72.797     E(BOND)=296.325    E(ANGL)=463.890    |
 | E(IMPR)=79.274     E(VDW )=17.095     E(CDIH)=42.026     E(NOE )=16.292     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1631.027        E(kin)=740.051       temperature=922.951    |
 | Etotal =890.976    grad(E)=73.416     E(BOND)=320.351    E(ANGL)=391.406    |
 | E(IMPR)=82.268     E(VDW )=18.543     E(CDIH)=43.388     E(NOE )=35.020     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1667.803        E(kin)=821.392       temperature=1024.395   |
 | Etotal =846.410    grad(E)=70.098     E(BOND)=304.962    E(ANGL)=371.803    |
 | E(IMPR)=77.571     E(VDW )=18.835     E(CDIH)=44.826     E(NOE )=28.414     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1666.222        E(kin)=815.038       temperature=1016.470   |
 | Etotal =851.184    grad(E)=69.648     E(BOND)=285.379    E(ANGL)=418.965    |
 | E(IMPR)=74.608     E(VDW )=18.298     E(CDIH)=42.018     E(NOE )=11.916     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1641.782        E(kin)=766.667       temperature=956.145    |
 | Etotal =875.114    grad(E)=70.904     E(BOND)=288.635    E(ANGL)=425.688    |
 | E(IMPR)=82.259     E(VDW )=17.549     E(CDIH)=37.999     E(NOE )=22.984     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1659.857        E(kin)=789.031       temperature=984.035    |
 | Etotal =870.826    grad(E)=71.404     E(BOND)=321.001    E(ANGL)=385.818    |
 | E(IMPR)=69.022     E(VDW )=17.430     E(CDIH)=39.515     E(NOE )=38.041     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1622.539        E(kin)=795.889       temperature=992.589    |
 | Etotal =826.650    grad(E)=69.722     E(BOND)=292.667    E(ANGL)=367.163    |
 | E(IMPR)=88.702     E(VDW )=17.733     E(CDIH)=32.981     E(NOE )=27.405     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1626.969        E(kin)=793.482       temperature=989.587    |
 | Etotal =833.487    grad(E)=71.436     E(BOND)=273.743    E(ANGL)=413.847    |
 | E(IMPR)=74.685     E(VDW )=16.642     E(CDIH)=36.761     E(NOE )=17.809     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1637.999        E(kin)=864.485       temperature=1078.138   |
 | Etotal =773.514    grad(E)=64.084     E(BOND)=280.135    E(ANGL)=342.360    |
 | E(IMPR)=91.781     E(VDW )=17.990     E(CDIH)=25.300     E(NOE )=15.948     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1624.785        E(kin)=758.665       temperature=946.165    |
 | Etotal =866.119    grad(E)=70.848     E(BOND)=277.053    E(ANGL)=444.985    |
 | E(IMPR)=81.737     E(VDW )=16.282     E(CDIH)=26.850     E(NOE )=19.211     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1642.791        E(kin)=784.675       temperature=978.603    |
 | Etotal =858.116    grad(E)=69.153     E(BOND)=309.439    E(ANGL)=381.608    |
 | E(IMPR)=95.034     E(VDW )=16.546     E(CDIH)=34.238     E(NOE )=21.250     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1629.746        E(kin)=786.523       temperature=980.908    |
 | Etotal =843.223    grad(E)=66.759     E(BOND)=289.445    E(ANGL)=377.347    |
 | E(IMPR)=96.585     E(VDW )=17.537     E(CDIH)=41.296     E(NOE )=21.013     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1654.868        E(kin)=793.410       temperature=989.497    |
 | Etotal =861.457    grad(E)=71.005     E(BOND)=314.270    E(ANGL)=404.679    |
 | E(IMPR)=77.247     E(VDW )=18.594     E(CDIH)=27.638     E(NOE )=19.030     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1629.457        E(kin)=800.591       temperature=998.453    |
 | Etotal =828.865    grad(E)=69.242     E(BOND)=325.872    E(ANGL)=369.079    |
 | E(IMPR)=68.044     E(VDW )=18.028     E(CDIH)=27.688     E(NOE )=20.154     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1633.828        E(kin)=842.826       temperature=1051.126   |
 | Etotal =791.002    grad(E)=65.939     E(BOND)=250.317    E(ANGL)=395.128    |
 | E(IMPR)=79.980     E(VDW )=15.387     E(CDIH)=25.115     E(NOE )=25.074     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1653.152        E(kin)=789.954       temperature=985.187    |
 | Etotal =863.198    grad(E)=69.671     E(BOND)=290.733    E(ANGL)=423.510    |
 | E(IMPR)=89.423     E(VDW )=15.660     E(CDIH)=29.920     E(NOE )=13.953     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1626.004        E(kin)=781.195       temperature=974.263    |
 | Etotal =844.809    grad(E)=69.341     E(BOND)=285.561    E(ANGL)=413.361    |
 | E(IMPR)=91.870     E(VDW )=16.136     E(CDIH)=23.462     E(NOE )=14.418     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1621.113        E(kin)=836.349       temperature=1043.049   |
 | Etotal =784.764    grad(E)=66.610     E(BOND)=266.865    E(ANGL)=365.193    |
 | E(IMPR)=83.732     E(VDW )=14.586     E(CDIH)=33.362     E(NOE )=21.025     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1636.472        E(kin)=781.668       temperature=974.853    |
 | Etotal =854.804    grad(E)=73.147     E(BOND)=338.155    E(ANGL)=386.158    |
 | E(IMPR)=66.351     E(VDW )=14.662     E(CDIH)=32.992     E(NOE )=16.485     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1626.456        E(kin)=790.895       temperature=986.361    |
 | Etotal =835.561    grad(E)=72.542     E(BOND)=306.863    E(ANGL)=386.610    |
 | E(IMPR)=84.639     E(VDW )=14.833     E(CDIH)=28.569     E(NOE )=14.048     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1616.683        E(kin)=802.098       temperature=1000.332   |
 | Etotal =814.585    grad(E)=69.809     E(BOND)=297.047    E(ANGL)=380.219    |
 | E(IMPR)=75.919     E(VDW )=14.742     E(CDIH)=29.110     E(NOE )=17.548     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1620.881        E(kin)=793.091       temperature=989.099    |
 | Etotal =827.790    grad(E)=69.581     E(BOND)=306.545    E(ANGL)=364.296    |
 | E(IMPR)=95.949     E(VDW )=16.016     E(CDIH)=24.485     E(NOE )=20.498     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1615.576        E(kin)=766.304       temperature=955.692    |
 | Etotal =849.272    grad(E)=70.464     E(BOND)=311.164    E(ANGL)=388.876    |
 | E(IMPR)=90.084     E(VDW )=16.787     E(CDIH)=27.730     E(NOE )=14.631     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1625.504        E(kin)=782.392       temperature=975.756    |
 | Etotal =843.113    grad(E)=71.811     E(BOND)=308.665    E(ANGL)=396.284    |
 | E(IMPR)=67.129     E(VDW )=17.155     E(CDIH)=25.282     E(NOE )=28.599     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1640.518        E(kin)=810.231       temperature=1010.476   |
 | Etotal =830.286    grad(E)=70.981     E(BOND)=302.647    E(ANGL)=364.674    |
 | E(IMPR)=89.077     E(VDW )=17.621     E(CDIH)=23.536     E(NOE )=32.732     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1664.922        E(kin)=799.037       temperature=996.515    |
 | Etotal =865.885    grad(E)=72.281     E(BOND)=312.666    E(ANGL)=401.777    |
 | E(IMPR)=81.904     E(VDW )=18.296     E(CDIH)=27.742     E(NOE )=23.500     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1635.144        E(kin)=811.447       temperature=1011.992   |
 | Etotal =823.697    grad(E)=70.958     E(BOND)=322.874    E(ANGL)=388.758    |
 | E(IMPR)=56.489     E(VDW )=19.801     E(CDIH)=22.157     E(NOE )=13.617     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1630.136        E(kin)=817.395       temperature=1019.410   |
 | Etotal =812.741    grad(E)=68.962     E(BOND)=320.509    E(ANGL)=346.503    |
 | E(IMPR)=81.738     E(VDW )=21.895     E(CDIH)=28.840     E(NOE )=13.255     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1625.809        E(kin)=834.522       temperature=1040.770   |
 | Etotal =791.286    grad(E)=68.484     E(BOND)=295.137    E(ANGL)=364.463    |
 | E(IMPR)=68.901     E(VDW )=22.954     E(CDIH)=26.770     E(NOE )=13.060     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1633.624        E(kin)=811.856       temperature=1012.502   |
 | Etotal =821.768    grad(E)=68.471     E(BOND)=276.978    E(ANGL)=381.576    |
 | E(IMPR)=95.457     E(VDW )=24.251     E(CDIH)=23.754     E(NOE )=19.752     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1653.855        E(kin)=818.725       temperature=1021.069   |
 | Etotal =835.129    grad(E)=72.558     E(BOND)=293.131    E(ANGL)=369.738    |
 | E(IMPR)=97.908     E(VDW )=22.593     E(CDIH)=29.853     E(NOE )=21.906     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1623.569        E(kin)=858.261       temperature=1070.375   |
 | Etotal =765.308    grad(E)=68.775     E(BOND)=292.769    E(ANGL)=311.279    |
 | E(IMPR)=91.647     E(VDW )=22.420     E(CDIH)=34.680     E(NOE )=12.513     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1649.648        E(kin)=812.383       temperature=1013.159   |
 | Etotal =837.265    grad(E)=74.633     E(BOND)=324.315    E(ANGL)=365.849    |
 | E(IMPR)=78.486     E(VDW )=20.685     E(CDIH)=28.408     E(NOE )=19.521     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1626.150        E(kin)=816.871       temperature=1018.757   |
 | Etotal =809.279    grad(E)=70.780     E(BOND)=301.866    E(ANGL)=342.192    |
 | E(IMPR)=86.027     E(VDW )=19.416     E(CDIH)=31.350     E(NOE )=28.427     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1653.912        E(kin)=765.592       temperature=954.804    |
 | Etotal =888.320    grad(E)=74.392     E(BOND)=345.239    E(ANGL)=365.645    |
 | E(IMPR)=93.611     E(VDW )=18.123     E(CDIH)=35.647     E(NOE )=30.055     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1647.656        E(kin)=826.945       temperature=1031.320   |
 | Etotal =820.711    grad(E)=74.348     E(BOND)=314.711    E(ANGL)=348.933    |
 | E(IMPR)=87.865     E(VDW )=18.161     E(CDIH)=35.744     E(NOE )=15.296     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1639.435        E(kin)=784.240       temperature=978.060    |
 | Etotal =855.195    grad(E)=75.045     E(BOND)=310.716    E(ANGL)=393.368    |
 | E(IMPR)=77.443     E(VDW )=17.789     E(CDIH)=37.083     E(NOE )=18.797     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1626.140        E(kin)=864.809       temperature=1078.542   |
 | Etotal =761.332    grad(E)=70.250     E(BOND)=304.305    E(ANGL)=328.871    |
 | E(IMPR)=57.272     E(VDW )=18.586     E(CDIH)=34.754     E(NOE )=17.545     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1632.375        E(kin)=781.557       temperature=974.714    |
 | Etotal =850.818    grad(E)=74.687     E(BOND)=359.310    E(ANGL)=346.795    |
 | E(IMPR)=77.086     E(VDW )=18.200     E(CDIH)=35.135     E(NOE )=14.292     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1639.759        E(kin)=818.598       temperature=1020.911   |
 | Etotal =821.160    grad(E)=71.549     E(BOND)=329.891    E(ANGL)=344.251    |
 | E(IMPR)=69.737     E(VDW )=17.236     E(CDIH)=40.648     E(NOE )=19.397     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1643.133        E(kin)=786.989       temperature=981.489    |
 | Etotal =856.145    grad(E)=71.222     E(BOND)=325.282    E(ANGL)=377.630    |
 | E(IMPR)=74.348     E(VDW )=15.627     E(CDIH)=43.540     E(NOE )=19.717     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1612.181        E(kin)=760.578       temperature=948.550    |
 | Etotal =851.604    grad(E)=73.407     E(BOND)=332.591    E(ANGL)=398.852    |
 | E(IMPR)=57.879     E(VDW )=13.922     E(CDIH)=39.188     E(NOE )=9.172      |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1647.473        E(kin)=826.484       temperature=1030.745   |
 | Etotal =820.988    grad(E)=71.628     E(BOND)=316.174    E(ANGL)=342.648    |
 | E(IMPR)=85.629     E(VDW )=14.799     E(CDIH)=41.917     E(NOE )=19.821     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1645.415        E(kin)=823.273       temperature=1026.740   |
 | Etotal =822.143    grad(E)=69.895     E(BOND)=291.075    E(ANGL)=369.755    |
 | E(IMPR)=81.169     E(VDW )=15.254     E(CDIH)=40.460     E(NOE )=24.430     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1641.517        E(kin)=790.019       temperature=985.267    |
 | Etotal =851.498    grad(E)=70.285     E(BOND)=316.668    E(ANGL)=380.815    |
 | E(IMPR)=78.500     E(VDW )=15.100     E(CDIH)=37.949     E(NOE )=22.465     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1646.393        E(kin)=782.409       temperature=975.777    |
 | Etotal =863.984    grad(E)=71.459     E(BOND)=302.634    E(ANGL)=400.543    |
 | E(IMPR)=93.013     E(VDW )=14.974     E(CDIH)=30.032     E(NOE )=22.788     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1633.215        E(kin)=822.438       temperature=1025.699   |
 | Etotal =810.777    grad(E)=69.251     E(BOND)=287.016    E(ANGL)=369.021    |
 | E(IMPR)=92.938     E(VDW )=14.251     E(CDIH)=34.678     E(NOE )=12.874     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1606.655        E(kin)=784.954       temperature=978.952    |
 | Etotal =821.701    grad(E)=71.002     E(BOND)=294.898    E(ANGL)=393.391    |
 | E(IMPR)=75.587     E(VDW )=13.783     E(CDIH)=27.467     E(NOE )=16.574     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1609.112        E(kin)=773.578       temperature=964.763    |
 | Etotal =835.534    grad(E)=73.011     E(BOND)=321.094    E(ANGL)=363.645    |
 | E(IMPR)=84.469     E(VDW )=15.061     E(CDIH)=28.016     E(NOE )=23.250     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1616.530        E(kin)=832.308       temperature=1038.008   |
 | Etotal =784.222    grad(E)=67.065     E(BOND)=273.493    E(ANGL)=368.298    |
 | E(IMPR)=75.172     E(VDW )=15.628     E(CDIH)=37.262     E(NOE )=14.369     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1624.410        E(kin)=800.800       temperature=998.713    |
 | Etotal =823.611    grad(E)=71.815     E(BOND)=310.039    E(ANGL)=373.299    |
 | E(IMPR)=74.596     E(VDW )=19.013     E(CDIH)=27.505     E(NOE )=19.159     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1632.524        E(kin)=807.672       temperature=1007.284   |
 | Etotal =824.852    grad(E)=71.134     E(BOND)=333.284    E(ANGL)=361.336    |
 | E(IMPR)=58.622     E(VDW )=20.406     E(CDIH)=27.361     E(NOE )=23.842     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1621.062        E(kin)=778.403       temperature=970.781    |
 | Etotal =842.659    grad(E)=71.648     E(BOND)=316.466    E(ANGL)=369.011    |
 | E(IMPR)=86.945     E(VDW )=19.815     E(CDIH)=28.079     E(NOE )=22.343     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1648.687        E(kin)=780.150       temperature=972.960    |
 | Etotal =868.537    grad(E)=72.405     E(BOND)=316.505    E(ANGL)=387.652    |
 | E(IMPR)=97.155     E(VDW )=19.408     E(CDIH)=27.140     E(NOE )=20.676     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1624.346        E(kin)=841.757       temperature=1049.793   |
 | Etotal =782.588    grad(E)=67.036     E(BOND)=251.644    E(ANGL)=401.637    |
 | E(IMPR)=71.253     E(VDW )=20.683     E(CDIH)=22.164     E(NOE )=15.208     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1627.314        E(kin)=855.553       temperature=1066.999   |
 | Etotal =771.760    grad(E)=66.381     E(BOND)=280.785    E(ANGL)=350.095    |
 | E(IMPR)=75.481     E(VDW )=21.480     E(CDIH)=31.464     E(NOE )=12.456     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1631.376        E(kin)=806.159       temperature=1005.397   |
 | Etotal =825.217    grad(E)=68.995     E(BOND)=298.353    E(ANGL)=391.213    |
 | E(IMPR)=66.728     E(VDW )=20.808     E(CDIH)=30.826     E(NOE )=17.289     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1624.062        E(kin)=853.001       temperature=1063.815   |
 | Etotal =771.062    grad(E)=67.935     E(BOND)=301.164    E(ANGL)=311.660    |
 | E(IMPR)=91.422     E(VDW )=19.772     E(CDIH)=25.656     E(NOE )=21.389     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1612.759        E(kin)=823.257       temperature=1026.721   |
 | Etotal =789.501    grad(E)=66.238     E(BOND)=289.128    E(ANGL)=373.082    |
 | E(IMPR)=72.029     E(VDW )=20.098     E(CDIH)=21.516     E(NOE )=13.648     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1613.182        E(kin)=836.581       temperature=1043.338   |
 | Etotal =776.600    grad(E)=67.180     E(BOND)=261.865    E(ANGL)=362.615    |
 | E(IMPR)=85.859     E(VDW )=20.131     E(CDIH)=32.466     E(NOE )=13.665     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1605.381        E(kin)=829.785       temperature=1034.862   |
 | Etotal =775.596    grad(E)=65.623     E(BOND)=256.414    E(ANGL)=367.564    |
 | E(IMPR)=66.952     E(VDW )=18.343     E(CDIH)=43.667     E(NOE )=22.655     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1629.105        E(kin)=792.061       temperature=987.814    |
 | Etotal =837.044    grad(E)=72.146     E(BOND)=296.639    E(ANGL)=386.341    |
 | E(IMPR)=88.603     E(VDW )=18.130     E(CDIH)=31.333     E(NOE )=15.998     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1628.447        E(kin)=776.471       temperature=968.372    |
 | Etotal =851.976    grad(E)=70.890     E(BOND)=294.401    E(ANGL)=409.750    |
 | E(IMPR)=89.026     E(VDW )=17.163     E(CDIH)=33.937     E(NOE )=7.697      |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1592.924        E(kin)=808.284       temperature=1008.048   |
 | Etotal =784.639    grad(E)=68.764     E(BOND)=288.850    E(ANGL)=333.098    |
 | E(IMPR)=87.469     E(VDW )=13.730     E(CDIH)=41.430     E(NOE )=20.062     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1621.620        E(kin)=803.706       temperature=1002.337   |
 | Etotal =817.914    grad(E)=69.277     E(BOND)=285.641    E(ANGL)=387.283    |
 | E(IMPR)=80.201     E(VDW )=15.328     E(CDIH)=38.766     E(NOE )=10.695     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1595.313        E(kin)=795.186       temperature=991.712    |
 | Etotal =800.127    grad(E)=68.946     E(BOND)=285.202    E(ANGL)=364.571    |
 | E(IMPR)=87.686     E(VDW )=17.238     E(CDIH)=37.074     E(NOE )=8.357      |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1629.529        E(kin)=819.169       temperature=1021.623   |
 | Etotal =810.360    grad(E)=67.590     E(BOND)=273.311    E(ANGL)=408.621    |
 | E(IMPR)=68.593     E(VDW )=18.445     E(CDIH)=34.573     E(NOE )=6.817      |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1624.718        E(kin)=787.696       temperature=982.370    |
 | Etotal =837.022    grad(E)=67.615     E(BOND)=279.898    E(ANGL)=405.032    |
 | E(IMPR)=88.326     E(VDW )=17.233     E(CDIH)=34.598     E(NOE )=11.936     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1619.370        E(kin)=809.398       temperature=1009.437   |
 | Etotal =809.971    grad(E)=67.552     E(BOND)=287.934    E(ANGL)=352.143    |
 | E(IMPR)=94.351     E(VDW )=16.592     E(CDIH)=39.516     E(NOE )=19.436     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1603.536        E(kin)=830.500       temperature=1035.754   |
 | Etotal =773.036    grad(E)=63.757     E(BOND)=267.956    E(ANGL)=359.373    |
 | E(IMPR)=90.382     E(VDW )=14.150     E(CDIH)=26.090     E(NOE )=15.084     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1616.117        E(kin)=838.591       temperature=1045.845   |
 | Etotal =777.526    grad(E)=68.294     E(BOND)=283.737    E(ANGL)=362.302    |
 | E(IMPR)=65.820     E(VDW )=12.155     E(CDIH)=26.127     E(NOE )=27.385     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1594.284        E(kin)=797.785       temperature=994.953    |
 | Etotal =796.499    grad(E)=69.180     E(BOND)=299.672    E(ANGL)=359.431    |
 | E(IMPR)=76.176     E(VDW )=12.388     E(CDIH)=26.643     E(NOE )=22.188     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1603.242        E(kin)=804.957       temperature=1003.898   |
 | Etotal =798.285    grad(E)=69.378     E(BOND)=298.489    E(ANGL)=372.387    |
 | E(IMPR)=74.973     E(VDW )=12.216     E(CDIH)=22.978     E(NOE )=17.242     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1627.559        E(kin)=810.731       temperature=1011.099   |
 | Etotal =816.828    grad(E)=69.837     E(BOND)=267.964    E(ANGL)=411.630    |
 | E(IMPR)=79.040     E(VDW )=12.910     E(CDIH)=21.499     E(NOE )=23.784     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1616.714        E(kin)=815.929       temperature=1017.582   |
 | Etotal =800.785    grad(E)=71.819     E(BOND)=316.156    E(ANGL)=360.255    |
 | E(IMPR)=57.949     E(VDW )=13.266     E(CDIH)=30.594     E(NOE )=22.566     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2934.554        E(kin)=797.784       temperature=994.952    |
 | Etotal =2136.771   grad(E)=164.443    E(BOND)=264.583    E(ANGL)=1037.843   |
 | E(IMPR)=761.705    E(VDW )=15.091     E(CDIH)=35.154     E(NOE )=22.395     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1871.381        E(kin)=825.495       temperature=1029.512   |
 | Etotal =1045.886   grad(E)=116.018    E(BOND)=314.127    E(ANGL)=450.347    |
 | E(IMPR)=207.201    E(VDW )=16.596     E(CDIH)=33.796     E(NOE )=23.820     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1801.333        E(kin)=835.547       temperature=1042.048   |
 | Etotal =965.786    grad(E)=102.927    E(BOND)=289.299    E(ANGL)=438.267    |
 | E(IMPR)=155.925    E(VDW )=18.249     E(CDIH)=37.400     E(NOE )=26.645     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1738.691        E(kin)=812.731       temperature=1013.593   |
 | Etotal =925.961    grad(E)=104.910    E(BOND)=248.884    E(ANGL)=431.833    |
 | E(IMPR)=176.515    E(VDW )=16.123     E(CDIH)=29.187     E(NOE )=23.418     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1728.176        E(kin)=837.691       temperature=1044.722   |
 | Etotal =890.485    grad(E)=98.743     E(BOND)=256.206    E(ANGL)=444.477    |
 | E(IMPR)=124.824    E(VDW )=14.679     E(CDIH)=26.792     E(NOE )=23.507     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1707.725        E(kin)=831.537       temperature=1037.047   |
 | Etotal =876.188    grad(E)=100.631    E(BOND)=258.378    E(ANGL)=399.865    |
 | E(IMPR)=151.395    E(VDW )=14.915     E(CDIH)=29.186     E(NOE )=22.450     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1719.445        E(kin)=781.578       temperature=974.741    |
 | Etotal =937.867    grad(E)=109.003    E(BOND)=281.638    E(ANGL)=461.398    |
 | E(IMPR)=134.846    E(VDW )=15.391     E(CDIH)=28.920     E(NOE )=15.674     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1730.238        E(kin)=782.437       temperature=975.812    |
 | Etotal =947.801    grad(E)=103.010    E(BOND)=303.488    E(ANGL)=425.498    |
 | E(IMPR)=143.337    E(VDW )=14.620     E(CDIH)=42.461     E(NOE )=18.398     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1725.256        E(kin)=809.884       temperature=1010.042   |
 | Etotal =915.372    grad(E)=103.560    E(BOND)=257.898    E(ANGL)=437.769    |
 | E(IMPR)=150.732    E(VDW )=16.903     E(CDIH)=35.054     E(NOE )=17.016     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1731.309        E(kin)=790.357       temperature=985.689    |
 | Etotal =940.952    grad(E)=106.154    E(BOND)=315.756    E(ANGL)=393.205    |
 | E(IMPR)=149.314    E(VDW )=18.527     E(CDIH)=34.537     E(NOE )=29.613     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1717.310        E(kin)=757.017       temperature=944.110    |
 | Etotal =960.293    grad(E)=106.355    E(BOND)=322.065    E(ANGL)=417.838    |
 | E(IMPR)=134.844    E(VDW )=17.481     E(CDIH)=33.043     E(NOE )=35.022     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1780.134        E(kin)=786.270       temperature=980.593    |
 | Etotal =993.864    grad(E)=114.953    E(BOND)=306.747    E(ANGL)=453.290    |
 | E(IMPR)=162.089    E(VDW )=18.056     E(CDIH)=32.338     E(NOE )=21.343     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1726.055        E(kin)=797.115       temperature=994.118    |
 | Etotal =928.940    grad(E)=110.384    E(BOND)=284.934    E(ANGL)=419.991    |
 | E(IMPR)=155.626    E(VDW )=17.555     E(CDIH)=28.199     E(NOE )=22.634     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1708.399        E(kin)=775.887       temperature=967.643    |
 | Etotal =932.512    grad(E)=105.461    E(BOND)=325.404    E(ANGL)=419.835    |
 | E(IMPR)=115.933    E(VDW )=18.374     E(CDIH)=29.751     E(NOE )=23.214     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1709.770        E(kin)=805.944       temperature=1005.129   |
 | Etotal =903.826    grad(E)=102.948    E(BOND)=276.568    E(ANGL)=417.480    |
 | E(IMPR)=137.451    E(VDW )=18.149     E(CDIH)=32.409     E(NOE )=21.769     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1707.710        E(kin)=847.200       temperature=1056.580   |
 | Etotal =860.510    grad(E)=94.367     E(BOND)=295.067    E(ANGL)=371.011    |
 | E(IMPR)=119.612    E(VDW )=18.737     E(CDIH)=33.308     E(NOE )=22.776     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1703.903        E(kin)=784.090       temperature=977.874    |
 | Etotal =919.813    grad(E)=96.658     E(BOND)=317.335    E(ANGL)=395.518    |
 | E(IMPR)=140.162    E(VDW )=18.611     E(CDIH)=28.484     E(NOE )=19.703     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1732.290        E(kin)=808.129       temperature=1007.853   |
 | Etotal =924.161    grad(E)=104.612    E(BOND)=282.464    E(ANGL)=448.633    |
 | E(IMPR)=126.028    E(VDW )=18.923     E(CDIH)=29.834     E(NOE )=18.280     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1701.942        E(kin)=865.684       temperature=1079.634   |
 | Etotal =836.258    grad(E)=100.508    E(BOND)=267.030    E(ANGL)=386.603    |
 | E(IMPR)=121.528    E(VDW )=16.482     E(CDIH)=24.423     E(NOE )=20.192     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1696.469        E(kin)=789.227       temperature=984.280    |
 | Etotal =907.243    grad(E)=99.039     E(BOND)=302.924    E(ANGL)=434.218    |
 | E(IMPR)=106.348    E(VDW )=14.909     E(CDIH)=25.533     E(NOE )=23.310     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1700.815        E(kin)=813.544       temperature=1014.607   |
 | Etotal =887.271    grad(E)=104.202    E(BOND)=298.274    E(ANGL)=397.410    |
 | E(IMPR)=126.388    E(VDW )=15.232     E(CDIH)=30.697     E(NOE )=19.270     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1700.545        E(kin)=736.902       temperature=919.024    |
 | Etotal =963.643    grad(E)=105.887    E(BOND)=281.078    E(ANGL)=471.406    |
 | E(IMPR)=144.780    E(VDW )=14.580     E(CDIH)=30.476     E(NOE )=21.323     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1701.954        E(kin)=808.339       temperature=1008.115   |
 | Etotal =893.616    grad(E)=99.551     E(BOND)=306.173    E(ANGL)=398.774    |
 | E(IMPR)=118.214    E(VDW )=14.125     E(CDIH)=35.197     E(NOE )=21.132     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1725.511        E(kin)=819.107       temperature=1021.545   |
 | Etotal =906.404    grad(E)=104.740    E(BOND)=267.044    E(ANGL)=435.813    |
 | E(IMPR)=126.135    E(VDW )=15.074     E(CDIH)=38.544     E(NOE )=23.794     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1725.188        E(kin)=793.873       temperature=990.074    |
 | Etotal =931.315    grad(E)=103.426    E(BOND)=312.797    E(ANGL)=426.305    |
 | E(IMPR)=105.392    E(VDW )=16.205     E(CDIH)=37.666     E(NOE )=32.950     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1708.400        E(kin)=757.127       temperature=944.247    |
 | Etotal =951.274    grad(E)=105.523    E(BOND)=345.566    E(ANGL)=427.953    |
 | E(IMPR)=108.318    E(VDW )=15.711     E(CDIH)=27.756     E(NOE )=25.970     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1696.516        E(kin)=817.044       temperature=1018.972   |
 | Etotal =879.473    grad(E)=100.233    E(BOND)=277.435    E(ANGL)=415.908    |
 | E(IMPR)=117.180    E(VDW )=13.886     E(CDIH)=26.162     E(NOE )=28.901     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1711.467        E(kin)=837.853       temperature=1044.924   |
 | Etotal =873.614    grad(E)=102.084    E(BOND)=275.483    E(ANGL)=392.477    |
 | E(IMPR)=136.828    E(VDW )=16.287     E(CDIH)=25.700     E(NOE )=26.840     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1714.879        E(kin)=851.298       temperature=1061.692   |
 | Etotal =863.581    grad(E)=100.324    E(BOND)=300.377    E(ANGL)=404.582    |
 | E(IMPR)=88.225     E(VDW )=18.276     E(CDIH)=28.115     E(NOE )=24.006     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1714.888        E(kin)=759.051       temperature=946.647    |
 | Etotal =955.836    grad(E)=106.113    E(BOND)=324.551    E(ANGL)=417.925    |
 | E(IMPR)=132.093    E(VDW )=22.457     E(CDIH)=37.873     E(NOE )=20.937     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1728.029        E(kin)=813.124       temperature=1014.083   |
 | Etotal =914.905    grad(E)=102.932    E(BOND)=289.555    E(ANGL)=431.418    |
 | E(IMPR)=112.504    E(VDW )=25.510     E(CDIH)=38.153     E(NOE )=17.765     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1728.945        E(kin)=808.308       temperature=1008.077   |
 | Etotal =920.637    grad(E)=102.237    E(BOND)=321.000    E(ANGL)=408.476    |
 | E(IMPR)=114.255    E(VDW )=28.820     E(CDIH)=28.270     E(NOE )=19.816     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1738.739        E(kin)=804.442       temperature=1003.255   |
 | Etotal =934.298    grad(E)=106.190    E(BOND)=339.429    E(ANGL)=391.725    |
 | E(IMPR)=120.348    E(VDW )=28.118     E(CDIH)=31.837     E(NOE )=22.841     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1760.362        E(kin)=751.143       temperature=936.784    |
 | Etotal =1009.218   grad(E)=109.770    E(BOND)=364.631    E(ANGL)=441.250    |
 | E(IMPR)=122.286    E(VDW )=27.129     E(CDIH)=33.565     E(NOE )=20.358     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1744.178        E(kin)=795.774       temperature=992.445    |
 | Etotal =948.405    grad(E)=103.848    E(BOND)=283.509    E(ANGL)=444.160    |
 | E(IMPR)=135.877    E(VDW )=26.389     E(CDIH)=33.455     E(NOE )=25.014     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1726.873        E(kin)=786.510       temperature=980.892    |
 | Etotal =940.363    grad(E)=104.538    E(BOND)=302.560    E(ANGL)=465.071    |
 | E(IMPR)=113.166    E(VDW )=25.286     E(CDIH)=26.527     E(NOE )=7.753      |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1711.245        E(kin)=821.590       temperature=1024.642   |
 | Etotal =889.655    grad(E)=105.520    E(BOND)=258.098    E(ANGL)=438.154    |
 | E(IMPR)=127.190    E(VDW )=23.396     E(CDIH)=30.693     E(NOE )=12.125     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1711.218        E(kin)=810.692       temperature=1011.050   |
 | Etotal =900.526    grad(E)=101.015    E(BOND)=298.476    E(ANGL)=440.736    |
 | E(IMPR)=94.549     E(VDW )=23.360     E(CDIH)=26.215     E(NOE )=17.191     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1707.633        E(kin)=824.966       temperature=1028.852   |
 | Etotal =882.667    grad(E)=103.467    E(BOND)=317.783    E(ANGL)=395.981    |
 | E(IMPR)=102.319    E(VDW )=21.332     E(CDIH)=25.340     E(NOE )=19.913     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1707.939        E(kin)=817.465       temperature=1019.497   |
 | Etotal =890.474    grad(E)=100.674    E(BOND)=262.217    E(ANGL)=470.872    |
 | E(IMPR)=89.480     E(VDW )=21.809     E(CDIH)=29.432     E(NOE )=16.664     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1704.167        E(kin)=831.405       temperature=1036.882   |
 | Etotal =872.762    grad(E)=99.993     E(BOND)=267.612    E(ANGL)=409.676    |
 | E(IMPR)=123.369    E(VDW )=20.938     E(CDIH)=27.842     E(NOE )=23.325     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1704.439        E(kin)=749.646       temperature=934.918    |
 | Etotal =954.792    grad(E)=104.577    E(BOND)=331.165    E(ANGL)=460.234    |
 | E(IMPR)=103.367    E(VDW )=20.710     E(CDIH)=21.640     E(NOE )=17.676     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1742.799        E(kin)=840.235       temperature=1047.895   |
 | Etotal =902.564    grad(E)=102.301    E(BOND)=313.798    E(ANGL)=415.465    |
 | E(IMPR)=101.579    E(VDW )=21.903     E(CDIH)=30.502     E(NOE )=19.317     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1736.271        E(kin)=817.901       temperature=1020.040   |
 | Etotal =918.370    grad(E)=102.451    E(BOND)=296.762    E(ANGL)=412.048    |
 | E(IMPR)=115.355    E(VDW )=21.211     E(CDIH)=34.319     E(NOE )=38.676     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1740.583        E(kin)=800.417       temperature=998.236    |
 | Etotal =940.165    grad(E)=106.412    E(BOND)=348.634    E(ANGL)=412.033    |
 | E(IMPR)=111.970    E(VDW )=20.498     E(CDIH)=29.132     E(NOE )=17.898     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1692.311        E(kin)=829.578       temperature=1034.604   |
 | Etotal =862.733    grad(E)=101.278    E(BOND)=276.698    E(ANGL)=406.472    |
 | E(IMPR)=113.903    E(VDW )=19.875     E(CDIH)=29.165     E(NOE )=16.621     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1714.246        E(kin)=849.529       temperature=1059.486   |
 | Etotal =864.717    grad(E)=100.651    E(BOND)=291.484    E(ANGL)=404.593    |
 | E(IMPR)=91.940     E(VDW )=19.342     E(CDIH)=32.006     E(NOE )=25.353     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1709.297        E(kin)=790.807       temperature=986.251    |
 | Etotal =918.489    grad(E)=100.808    E(BOND)=321.101    E(ANGL)=418.007    |
 | E(IMPR)=108.947    E(VDW )=18.011     E(CDIH)=35.144     E(NOE )=17.280     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1740.220        E(kin)=803.732       temperature=1002.370   |
 | Etotal =936.488    grad(E)=102.307    E(BOND)=318.288    E(ANGL)=403.211    |
 | E(IMPR)=130.959    E(VDW )=19.005     E(CDIH)=37.128     E(NOE )=27.897     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1746.455        E(kin)=729.199       temperature=909.417    |
 | Etotal =1017.256   grad(E)=108.537    E(BOND)=336.167    E(ANGL)=462.769    |
 | E(IMPR)=125.382    E(VDW )=20.805     E(CDIH)=39.192     E(NOE )=32.941     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1692.861        E(kin)=792.361       temperature=988.189    |
 | Etotal =900.500    grad(E)=96.546     E(BOND)=369.737    E(ANGL)=376.689    |
 | E(IMPR)=80.588     E(VDW )=20.215     E(CDIH)=29.952     E(NOE )=23.319     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1727.849        E(kin)=757.074       temperature=944.181    |
 | Etotal =970.775    grad(E)=100.285    E(BOND)=311.040    E(ANGL)=470.827    |
 | E(IMPR)=118.488    E(VDW )=19.657     E(CDIH)=31.032     E(NOE )=19.731     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1723.969        E(kin)=846.565       temperature=1055.789   |
 | Etotal =877.404    grad(E)=97.376     E(BOND)=303.049    E(ANGL)=404.789    |
 | E(IMPR)=77.915     E(VDW )=22.319     E(CDIH)=42.889     E(NOE )=26.444     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1727.462        E(kin)=789.927       temperature=985.153    |
 | Etotal =937.535    grad(E)=100.485    E(BOND)=275.835    E(ANGL)=477.177    |
 | E(IMPR)=93.622     E(VDW )=23.163     E(CDIH)=45.751     E(NOE )=21.987     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1726.802        E(kin)=816.941       temperature=1018.843   |
 | Etotal =909.862    grad(E)=98.609     E(BOND)=274.127    E(ANGL)=438.666    |
 | E(IMPR)=118.867    E(VDW )=22.487     E(CDIH)=35.702     E(NOE )=20.014     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1712.572        E(kin)=814.856       temperature=1016.244   |
 | Etotal =897.716    grad(E)=96.652     E(BOND)=288.820    E(ANGL)=430.020    |
 | E(IMPR)=104.745    E(VDW )=20.461     E(CDIH)=28.058     E(NOE )=25.613     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1699.414        E(kin)=755.332       temperature=942.008    |
 | Etotal =944.082    grad(E)=98.711     E(BOND)=260.495    E(ANGL)=486.261    |
 | E(IMPR)=130.303    E(VDW )=19.029     E(CDIH)=25.714     E(NOE )=22.280     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1693.886        E(kin)=779.814       temperature=972.541    |
 | Etotal =914.072    grad(E)=96.927     E(BOND)=294.942    E(ANGL)=420.846    |
 | E(IMPR)=121.775    E(VDW )=19.181     E(CDIH)=32.581     E(NOE )=24.748     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1747.028        E(kin)=760.181       temperature=948.056    |
 | Etotal =986.847    grad(E)=104.904    E(BOND)=306.514    E(ANGL)=466.768    |
 | E(IMPR)=133.543    E(VDW )=19.445     E(CDIH)=39.662     E(NOE )=20.914     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1704.608        E(kin)=813.225       temperature=1014.210   |
 | Etotal =891.383    grad(E)=99.763     E(BOND)=284.049    E(ANGL)=440.000    |
 | E(IMPR)=91.975     E(VDW )=18.010     E(CDIH)=33.058     E(NOE )=24.290     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1711.637        E(kin)=774.618       temperature=966.060    |
 | Etotal =937.019    grad(E)=101.061    E(BOND)=314.024    E(ANGL)=453.325    |
 | E(IMPR)=104.678    E(VDW )=18.094     E(CDIH)=30.096     E(NOE )=16.802     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1714.768        E(kin)=806.891       temperature=1006.310   |
 | Etotal =907.877    grad(E)=98.057     E(BOND)=309.151    E(ANGL)=419.650    |
 | E(IMPR)=108.224    E(VDW )=17.341     E(CDIH)=33.752     E(NOE )=19.760     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1691.019        E(kin)=829.180       temperature=1034.107   |
 | Etotal =861.839    grad(E)=93.765     E(BOND)=281.065    E(ANGL)=400.143    |
 | E(IMPR)=104.377    E(VDW )=17.752     E(CDIH)=34.936     E(NOE )=23.567     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1720.759        E(kin)=798.907       temperature=996.353    |
 | Etotal =921.851    grad(E)=100.644    E(BOND)=303.211    E(ANGL)=439.126    |
 | E(IMPR)=108.986    E(VDW )=17.599     E(CDIH)=36.142     E(NOE )=16.788     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1701.101        E(kin)=819.605       temperature=1022.166   |
 | Etotal =881.495    grad(E)=99.604     E(BOND)=280.603    E(ANGL)=438.903    |
 | E(IMPR)=96.015     E(VDW )=17.816     E(CDIH)=29.729     E(NOE )=18.430     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1698.960        E(kin)=801.869       temperature=1000.047   |
 | Etotal =897.090    grad(E)=95.832     E(BOND)=343.165    E(ANGL)=404.210    |
 | E(IMPR)=87.439     E(VDW )=17.180     E(CDIH)=23.908     E(NOE )=21.189     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1717.851        E(kin)=851.304       temperature=1061.699   |
 | Etotal =866.547    grad(E)=98.479     E(BOND)=308.301    E(ANGL)=387.034    |
 | E(IMPR)=98.168     E(VDW )=18.111     E(CDIH)=21.090     E(NOE )=33.844     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1706.131        E(kin)=799.098       temperature=996.591    |
 | Etotal =907.034    grad(E)=99.409     E(BOND)=321.263    E(ANGL)=427.195    |
 | E(IMPR)=93.733     E(VDW )=20.714     E(CDIH)=22.605     E(NOE )=21.524     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1696.479        E(kin)=808.778       temperature=1008.663   |
 | Etotal =887.701    grad(E)=97.812     E(BOND)=320.916    E(ANGL)=407.619    |
 | E(IMPR)=93.183     E(VDW )=19.641     E(CDIH)=27.005     E(NOE )=19.337     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1691.109        E(kin)=778.258       temperature=970.600    |
 | Etotal =912.851    grad(E)=100.092    E(BOND)=289.679    E(ANGL)=454.736    |
 | E(IMPR)=92.988     E(VDW )=18.050     E(CDIH)=25.763     E(NOE )=31.635     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1728.448        E(kin)=795.508       temperature=992.114    |
 | Etotal =932.940    grad(E)=98.361     E(BOND)=316.475    E(ANGL)=451.221    |
 | E(IMPR)=92.017     E(VDW )=18.343     E(CDIH)=29.480     E(NOE )=25.404     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1711.597        E(kin)=871.028       temperature=1086.298   |
 | Etotal =840.569    grad(E)=91.378     E(BOND)=283.851    E(ANGL)=394.360    |
 | E(IMPR)=100.487    E(VDW )=16.293     E(CDIH)=27.999     E(NOE )=17.580     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1740.105        E(kin)=819.763       temperature=1022.364   |
 | Etotal =920.342    grad(E)=101.646    E(BOND)=309.878    E(ANGL)=441.878    |
 | E(IMPR)=93.555     E(VDW )=16.268     E(CDIH)=32.850     E(NOE )=25.913     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1719.025        E(kin)=767.746       temperature=957.491    |
 | Etotal =951.279    grad(E)=99.837     E(BOND)=346.832    E(ANGL)=434.078    |
 | E(IMPR)=94.874     E(VDW )=15.339     E(CDIH)=35.098     E(NOE )=25.058     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1733.081        E(kin)=761.347       temperature=949.510    |
 | Etotal =971.734    grad(E)=105.505    E(BOND)=360.669    E(ANGL)=440.629    |
 | E(IMPR)=98.629     E(VDW )=15.324     E(CDIH)=33.668     E(NOE )=22.816     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1701.002        E(kin)=854.843       temperature=1066.113   |
 | Etotal =846.159    grad(E)=98.407     E(BOND)=262.519    E(ANGL)=418.912    |
 | E(IMPR)=95.043     E(VDW )=15.536     E(CDIH)=29.447     E(NOE )=24.702     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1705.504        E(kin)=800.897       temperature=998.835    |
 | Etotal =904.607    grad(E)=99.525     E(BOND)=289.444    E(ANGL)=458.389    |
 | E(IMPR)=89.576     E(VDW )=17.715     E(CDIH)=27.335     E(NOE )=22.146     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1703.321        E(kin)=764.023       temperature=952.847    |
 | Etotal =939.298    grad(E)=99.017     E(BOND)=348.914    E(ANGL)=408.292    |
 | E(IMPR)=114.175    E(VDW )=17.167     E(CDIH)=28.786     E(NOE )=21.963     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1711.743        E(kin)=818.294       temperature=1020.531   |
 | Etotal =893.449    grad(E)=98.921     E(BOND)=287.445    E(ANGL)=424.693    |
 | E(IMPR)=115.111    E(VDW )=15.768     E(CDIH)=34.878     E(NOE )=15.553     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1711.140        E(kin)=808.288       temperature=1008.053   |
 | Etotal =902.851    grad(E)=100.505    E(BOND)=305.917    E(ANGL)=395.791    |
 | E(IMPR)=131.762    E(VDW )=15.982     E(CDIH)=35.580     E(NOE )=17.820     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1700.921        E(kin)=792.721       temperature=988.638    |
 | Etotal =908.200    grad(E)=99.556     E(BOND)=291.619    E(ANGL)=418.945    |
 | E(IMPR)=128.454    E(VDW )=16.917     E(CDIH)=33.189     E(NOE )=19.076     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1740.575        E(kin)=774.005       temperature=965.296    |
 | Etotal =966.570    grad(E)=106.308    E(BOND)=326.653    E(ANGL)=427.271    |
 | E(IMPR)=141.593    E(VDW )=17.631     E(CDIH)=32.661     E(NOE )=20.761     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1702.799        E(kin)=794.647       temperature=991.039    |
 | Etotal =908.152    grad(E)=100.587    E(BOND)=273.191    E(ANGL)=409.459    |
 | E(IMPR)=152.110    E(VDW )=17.978     E(CDIH)=31.303     E(NOE )=24.112     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1737.685        E(kin)=768.063       temperature=957.885    |
 | Etotal =969.623    grad(E)=103.965    E(BOND)=346.377    E(ANGL)=453.425    |
 | E(IMPR)=100.822    E(VDW )=18.046     E(CDIH)=31.531     E(NOE )=19.422     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1714.964        E(kin)=779.907       temperature=972.656    |
 | Etotal =935.057    grad(E)=102.404    E(BOND)=290.098    E(ANGL)=445.806    |
 | E(IMPR)=123.098    E(VDW )=17.633     E(CDIH)=35.541     E(NOE )=22.881     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1740.818        E(kin)=751.896       temperature=937.723    |
 | Etotal =988.921    grad(E)=107.417    E(BOND)=367.329    E(ANGL)=445.024    |
 | E(IMPR)=109.874    E(VDW )=17.980     E(CDIH)=31.327     E(NOE )=17.388     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1711.323        E(kin)=769.235       temperature=959.347    |
 | Etotal =942.089    grad(E)=100.120    E(BOND)=326.760    E(ANGL)=425.832    |
 | E(IMPR)=122.054    E(VDW )=19.134     E(CDIH)=29.919     E(NOE )=18.389     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1730.035        E(kin)=826.310       temperature=1030.528   |
 | Etotal =903.725    grad(E)=103.727    E(BOND)=284.611    E(ANGL)=437.451    |
 | E(IMPR)=113.252    E(VDW )=18.868     E(CDIH)=26.921     E(NOE )=22.623     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1712.265        E(kin)=789.334       temperature=984.414    |
 | Etotal =922.931    grad(E)=103.652    E(BOND)=334.347    E(ANGL)=415.621    |
 | E(IMPR)=119.424    E(VDW )=18.104     E(CDIH)=21.889     E(NOE )=13.546     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1681.589        E(kin)=803.859       temperature=1002.529   |
 | Etotal =877.729    grad(E)=94.047     E(BOND)=299.187    E(ANGL)=421.926    |
 | E(IMPR)=99.463     E(VDW )=19.301     E(CDIH)=25.508     E(NOE )=12.344     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1713.162        E(kin)=787.289       temperature=981.864    |
 | Etotal =925.873    grad(E)=100.344    E(BOND)=320.957    E(ANGL)=439.520    |
 | E(IMPR)=100.829    E(VDW )=21.128     E(CDIH)=29.362     E(NOE )=14.076     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1699.508        E(kin)=861.585       temperature=1074.522   |
 | Etotal =837.922    grad(E)=94.946     E(BOND)=283.023    E(ANGL)=385.031    |
 | E(IMPR)=99.246     E(VDW )=19.710     E(CDIH)=35.564     E(NOE )=15.350     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1731.954        E(kin)=812.632       temperature=1013.470   |
 | Etotal =919.322    grad(E)=99.722     E(BOND)=344.391    E(ANGL)=401.495    |
 | E(IMPR)=101.595    E(VDW )=18.364     E(CDIH)=38.295     E(NOE )=15.183     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1718.164        E(kin)=762.088       temperature=950.433    |
 | Etotal =956.076    grad(E)=101.489    E(BOND)=342.332    E(ANGL)=434.035    |
 | E(IMPR)=110.106    E(VDW )=18.074     E(CDIH)=37.011     E(NOE )=14.518     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1723.734        E(kin)=848.382       temperature=1058.055   |
 | Etotal =875.352    grad(E)=98.674     E(BOND)=295.556    E(ANGL)=407.993    |
 | E(IMPR)=103.242    E(VDW )=18.247     E(CDIH)=34.853     E(NOE )=15.461     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1708.866        E(kin)=851.576       temperature=1062.038   |
 | Etotal =857.290    grad(E)=98.520     E(BOND)=314.927    E(ANGL)=367.241    |
 | E(IMPR)=104.122    E(VDW )=18.030     E(CDIH)=33.980     E(NOE )=18.991     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1723.085        E(kin)=821.195       temperature=1024.150   |
 | Etotal =901.889    grad(E)=102.370    E(BOND)=319.281    E(ANGL)=411.515    |
 | E(IMPR)=98.750     E(VDW )=18.047     E(CDIH)=30.527     E(NOE )=23.770     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1713.538        E(kin)=797.445       temperature=994.530    |
 | Etotal =916.093    grad(E)=99.758     E(BOND)=339.530    E(ANGL)=396.882    |
 | E(IMPR)=111.999    E(VDW )=17.926     E(CDIH)=34.950     E(NOE )=14.807     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1724.922        E(kin)=830.813       temperature=1036.144   |
 | Etotal =894.108    grad(E)=100.558    E(BOND)=297.961    E(ANGL)=417.766    |
 | E(IMPR)=113.078    E(VDW )=18.322     E(CDIH)=35.953     E(NOE )=11.029     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1727.015        E(kin)=761.887       temperature=950.183    |
 | Etotal =965.128    grad(E)=102.185    E(BOND)=339.305    E(ANGL)=436.021    |
 | E(IMPR)=119.603    E(VDW )=20.617     E(CDIH)=34.453     E(NOE )=15.129     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1711.001        E(kin)=796.317       temperature=993.122    |
 | Etotal =914.684    grad(E)=101.566    E(BOND)=326.826    E(ANGL)=407.067    |
 | E(IMPR)=111.594    E(VDW )=22.088     E(CDIH)=34.638     E(NOE )=12.472     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1736.200        E(kin)=811.586       temperature=1012.166   |
 | Etotal =924.613    grad(E)=101.797    E(BOND)=312.601    E(ANGL)=443.983    |
 | E(IMPR)=91.978     E(VDW )=22.224     E(CDIH)=34.704     E(NOE )=19.124     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1710.815        E(kin)=844.628       temperature=1053.373   |
 | Etotal =866.187    grad(E)=95.666     E(BOND)=286.715    E(ANGL)=393.720    |
 | E(IMPR)=114.281    E(VDW )=21.284     E(CDIH)=35.014     E(NOE )=15.173     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1709.987        E(kin)=783.408       temperature=977.023    |
 | Etotal =926.579    grad(E)=97.702     E(BOND)=339.864    E(ANGL)=404.423    |
 | E(IMPR)=114.155    E(VDW )=18.683     E(CDIH)=29.601     E(NOE )=19.852     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1723.953        E(kin)=778.492       temperature=970.892    |
 | Etotal =945.461    grad(E)=101.025    E(BOND)=347.006    E(ANGL)=417.421    |
 | E(IMPR)=122.071    E(VDW )=17.148     E(CDIH)=27.522     E(NOE )=14.293     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1709.349        E(kin)=840.561       temperature=1048.301   |
 | Etotal =868.789    grad(E)=94.941     E(BOND)=290.268    E(ANGL)=384.652    |
 | E(IMPR)=118.813    E(VDW )=17.000     E(CDIH)=33.668     E(NOE )=24.388     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1716.676        E(kin)=816.040       temperature=1017.720   |
 | Etotal =900.636    grad(E)=96.156     E(BOND)=276.030    E(ANGL)=427.640    |
 | E(IMPR)=120.097    E(VDW )=17.838     E(CDIH)=34.122     E(NOE )=24.909     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1714.808        E(kin)=796.912       temperature=993.865    |
 | Etotal =917.896    grad(E)=99.501     E(BOND)=322.346    E(ANGL)=429.796    |
 | E(IMPR)=102.782    E(VDW )=17.208     E(CDIH)=30.687     E(NOE )=15.078     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1688.938        E(kin)=787.216       temperature=981.773    |
 | Etotal =901.722    grad(E)=96.351     E(BOND)=331.394    E(ANGL)=387.010    |
 | E(IMPR)=110.174    E(VDW )=16.802     E(CDIH)=34.528     E(NOE )=21.813     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1709.596        E(kin)=748.844       temperature=933.917    |
 | Etotal =960.753    grad(E)=99.933     E(BOND)=325.859    E(ANGL)=449.522    |
 | E(IMPR)=100.565    E(VDW )=16.763     E(CDIH)=34.296     E(NOE )=33.748     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1703.097        E(kin)=830.479       temperature=1035.727   |
 | Etotal =872.618    grad(E)=95.662     E(BOND)=323.582    E(ANGL)=392.777    |
 | E(IMPR)=79.334     E(VDW )=18.261     E(CDIH)=32.743     E(NOE )=25.920     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1726.544        E(kin)=746.771       temperature=931.332    |
 | Etotal =979.772    grad(E)=102.256    E(BOND)=341.252    E(ANGL)=465.441    |
 | E(IMPR)=91.340     E(VDW )=18.216     E(CDIH)=31.927     E(NOE )=31.596     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1728.094        E(kin)=774.183       temperature=965.518    |
 | Etotal =953.912    grad(E)=99.221     E(BOND)=295.422    E(ANGL)=480.364    |
 | E(IMPR)=102.538    E(VDW )=18.181     E(CDIH)=33.172     E(NOE )=24.235     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1712.764        E(kin)=830.140       temperature=1035.304   |
 | Etotal =882.625    grad(E)=97.710     E(BOND)=308.666    E(ANGL)=404.322    |
 | E(IMPR)=92.875     E(VDW )=17.405     E(CDIH)=39.429     E(NOE )=19.928     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1712.044        E(kin)=842.997       temperature=1051.339   |
 | Etotal =869.047    grad(E)=100.632    E(BOND)=338.589    E(ANGL)=349.448    |
 | E(IMPR)=104.549    E(VDW )=17.430     E(CDIH)=36.450     E(NOE )=22.582     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1721.742        E(kin)=812.691       temperature=1013.543   |
 | Etotal =909.051    grad(E)=102.037    E(BOND)=316.937    E(ANGL)=422.097    |
 | E(IMPR)=93.928     E(VDW )=16.714     E(CDIH)=30.376     E(NOE )=28.999     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1714.787        E(kin)=806.640       temperature=1005.997   |
 | Etotal =908.147    grad(E)=102.384    E(BOND)=313.456    E(ANGL)=409.522    |
 | E(IMPR)=106.175    E(VDW )=16.215     E(CDIH)=29.987     E(NOE )=32.793     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1739.237        E(kin)=817.020       temperature=1018.943   |
 | Etotal =922.217    grad(E)=104.071    E(BOND)=278.124    E(ANGL)=455.154    |
 | E(IMPR)=114.451    E(VDW )=16.343     E(CDIH)=33.688     E(NOE )=24.457     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1740.845        E(kin)=822.887       temperature=1026.260   |
 | Etotal =917.958    grad(E)=101.591    E(BOND)=290.005    E(ANGL)=435.506    |
 | E(IMPR)=118.348    E(VDW )=16.886     E(CDIH)=36.023     E(NOE )=21.190     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1707.774        E(kin)=797.493       temperature=994.589    |
 | Etotal =910.281    grad(E)=95.733     E(BOND)=293.233    E(ANGL)=421.370    |
 | E(IMPR)=123.660    E(VDW )=15.800     E(CDIH)=35.346     E(NOE )=20.872     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1734.715        E(kin)=804.876       temperature=1003.797   |
 | Etotal =929.839    grad(E)=102.896    E(BOND)=305.092    E(ANGL)=447.165    |
 | E(IMPR)=103.955    E(VDW )=14.931     E(CDIH)=35.701     E(NOE )=22.994     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1733.080        E(kin)=823.886       temperature=1027.505   |
 | Etotal =909.194    grad(E)=101.862    E(BOND)=320.503    E(ANGL)=416.055    |
 | E(IMPR)=98.852     E(VDW )=17.797     E(CDIH)=38.129     E(NOE )=17.859     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1704.834        E(kin)=779.764       temperature=972.479    |
 | Etotal =925.069    grad(E)=100.372    E(BOND)=318.679    E(ANGL)=425.099    |
 | E(IMPR)=120.731    E(VDW )=19.124     E(CDIH)=31.037     E(NOE )=10.400     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1705.140        E(kin)=820.465       temperature=1023.239   |
 | Etotal =884.674    grad(E)=101.558    E(BOND)=288.970    E(ANGL)=409.078    |
 | E(IMPR)=126.360    E(VDW )=20.447     E(CDIH)=31.034     E(NOE )=8.785      |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1696.901        E(kin)=834.301       temperature=1040.494   |
 | Etotal =862.600    grad(E)=102.528    E(BOND)=295.869    E(ANGL)=378.737    |
 | E(IMPR)=123.045    E(VDW )=23.612     E(CDIH)=28.831     E(NOE )=12.506     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1735.788        E(kin)=751.824       temperature=937.633    |
 | Etotal =983.964    grad(E)=104.458    E(BOND)=335.391    E(ANGL)=442.754    |
 | E(IMPR)=103.316    E(VDW )=24.725     E(CDIH)=26.538     E(NOE )=51.239     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1738.706        E(kin)=832.887       temperature=1038.731   |
 | Etotal =905.818    grad(E)=103.312    E(BOND)=278.868    E(ANGL)=440.218    |
 | E(IMPR)=109.816    E(VDW )=24.509     E(CDIH)=25.242     E(NOE )=27.166     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1738.032        E(kin)=852.580       temperature=1063.290   |
 | Etotal =885.453    grad(E)=103.343    E(BOND)=291.753    E(ANGL)=384.001    |
 | E(IMPR)=131.466    E(VDW )=24.201     E(CDIH)=32.285     E(NOE )=21.747     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1747.778        E(kin)=806.477       temperature=1005.793   |
 | Etotal =941.301    grad(E)=107.063    E(BOND)=345.343    E(ANGL)=424.607    |
 | E(IMPR)=98.499     E(VDW )=25.126     E(CDIH)=28.148     E(NOE )=19.578     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1712.227        E(kin)=841.084       temperature=1048.953   |
 | Etotal =871.143    grad(E)=99.538     E(BOND)=301.838    E(ANGL)=400.341    |
 | E(IMPR)=101.432    E(VDW )=24.370     E(CDIH)=26.792     E(NOE )=16.369     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1729.611        E(kin)=775.799       temperature=967.533    |
 | Etotal =953.813    grad(E)=109.880    E(BOND)=318.967    E(ANGL)=452.804    |
 | E(IMPR)=109.010    E(VDW )=22.851     E(CDIH)=28.800     E(NOE )=21.380     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1721.154        E(kin)=779.585       temperature=972.255    |
 | Etotal =941.569    grad(E)=111.488    E(BOND)=319.336    E(ANGL)=435.151    |
 | E(IMPR)=120.224    E(VDW )=22.404     E(CDIH)=26.820     E(NOE )=17.634     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1723.963        E(kin)=764.075       temperature=952.912    |
 | Etotal =959.888    grad(E)=111.907    E(BOND)=324.783    E(ANGL)=438.977    |
 | E(IMPR)=134.755    E(VDW )=20.839     E(CDIH)=29.534     E(NOE )=11.000     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1721.377        E(kin)=750.609       temperature=936.118    |
 | Etotal =970.768    grad(E)=108.675    E(BOND)=305.527    E(ANGL)=472.959    |
 | E(IMPR)=121.311    E(VDW )=18.510     E(CDIH)=33.627     E(NOE )=18.834     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2937.317        E(kin)=793.039       temperature=989.035    |
 | Etotal =2144.278   grad(E)=128.985    E(BOND)=294.483    E(ANGL)=452.906    |
 | E(IMPR)=128.199    E(VDW )=12.279     E(CDIH)=1235.643   E(NOE )=20.768     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1547.306        E(kin)=740.774       temperature=923.853    |
 | Etotal =806.532    grad(E)=82.394     E(BOND)=228.130    E(ANGL)=341.612    |
 | E(IMPR)=88.425     E(VDW )=16.181     E(CDIH)=57.651     E(NOE )=74.532     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972477     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1552.972        E(kin)=740.774       temperature=923.853    |
 | Etotal =812.198    grad(E)=82.393     E(BOND)=228.130    E(ANGL)=341.612    |
 | E(IMPR)=88.425     E(VDW )=21.847     E(CDIH)=57.651     E(NOE )=74.532     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1523.465        E(kin)=740.630       temperature=923.672    |
 | Etotal =782.835    grad(E)=73.550     E(BOND)=180.086    E(ANGL)=383.887    |
 | E(IMPR)=77.646     E(VDW )=12.662     E(CDIH)=25.169     E(NOE )=103.386    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02630     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1527.525        E(kin)=740.630       temperature=923.672    |
 | Etotal =786.895    grad(E)=73.552     E(BOND)=180.086    E(ANGL)=383.887    |
 | E(IMPR)=77.646     E(VDW )=16.722     E(CDIH)=25.169     E(NOE )=103.386    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1350.238        E(kin)=683.794       temperature=852.790    |
 | Etotal =666.444    grad(E)=72.232     E(BOND)=202.588    E(ANGL)=320.684    |
 | E(IMPR)=58.615     E(VDW )=17.404     E(CDIH)=16.562     E(NOE )=50.590     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00328     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1355.890        E(kin)=683.794       temperature=852.790    |
 | Etotal =672.096    grad(E)=72.231     E(BOND)=202.588    E(ANGL)=320.684    |
 | E(IMPR)=58.615     E(VDW )=23.056     E(CDIH)=16.562     E(NOE )=50.590     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1365.814        E(kin)=643.852       temperature=802.976    |
 | Etotal =721.963    grad(E)=77.646     E(BOND)=208.148    E(ANGL)=308.114    |
 | E(IMPR)=74.965     E(VDW )=32.054     E(CDIH)=44.617     E(NOE )=54.064     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00372     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1376.496        E(kin)=643.852       temperature=802.976    |
 | Etotal =732.644    grad(E)=77.649     E(BOND)=208.148    E(ANGL)=308.114    |
 | E(IMPR)=74.965     E(VDW )=42.736     E(CDIH)=44.617     E(NOE )=54.064     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1261.056        E(kin)=609.259       temperature=759.834    |
 | Etotal =651.797    grad(E)=75.794     E(BOND)=172.490    E(ANGL)=305.141    |
 | E(IMPR)=72.360     E(VDW )=28.724     E(CDIH)=31.487     E(NOE )=41.595     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01311     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1270.247        E(kin)=609.259       temperature=759.834    |
 | Etotal =660.989    grad(E)=75.796     E(BOND)=172.490    E(ANGL)=305.141    |
 | E(IMPR)=72.360     E(VDW )=37.915     E(CDIH)=31.487     E(NOE )=41.595     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1218.924        E(kin)=587.800       temperature=733.071    |
 | Etotal =631.125    grad(E)=73.729     E(BOND)=164.861    E(ANGL)=278.431    |
 | E(IMPR)=60.695     E(VDW )=33.831     E(CDIH)=23.833     E(NOE )=69.473     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04724     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1229.737        E(kin)=587.800       temperature=733.071    |
 | Etotal =641.937    grad(E)=73.726     E(BOND)=164.861    E(ANGL)=278.431    |
 | E(IMPR)=60.695     E(VDW )=44.643     E(CDIH)=23.833     E(NOE )=69.473     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1127.683        E(kin)=530.491       temperature=661.599    |
 | Etotal =597.192    grad(E)=70.165     E(BOND)=157.703    E(ANGL)=258.354    |
 | E(IMPR)=68.857     E(VDW )=21.919     E(CDIH)=22.011     E(NOE )=68.348     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01785     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1133.452        E(kin)=530.491       temperature=661.599    |
 | Etotal =602.960    grad(E)=70.169     E(BOND)=157.703    E(ANGL)=258.354    |
 | E(IMPR)=68.857     E(VDW )=27.688     E(CDIH)=22.011     E(NOE )=68.348     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1050.212        E(kin)=514.345       temperature=641.463    |
 | Etotal =535.867    grad(E)=69.217     E(BOND)=125.881    E(ANGL)=230.247    |
 | E(IMPR)=68.650     E(VDW )=23.244     E(CDIH)=10.015     E(NOE )=77.829     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.06910     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1056.103        E(kin)=514.345       temperature=641.463    |
 | Etotal =541.758    grad(E)=69.209     E(BOND)=125.881    E(ANGL)=230.247    |
 | E(IMPR)=68.650     E(VDW )=29.135     E(CDIH)=10.015     E(NOE )=77.829     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=982.034         E(kin)=435.472       temperature=543.096    |
 | Etotal =546.562    grad(E)=69.608     E(BOND)=141.380    E(ANGL)=244.856    |
 | E(IMPR)=55.858     E(VDW )=31.959     E(CDIH)=12.745     E(NOE )=59.764     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.987448     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=990.180         E(kin)=435.472       temperature=543.096    |
 | Etotal =554.708    grad(E)=69.612     E(BOND)=141.380    E(ANGL)=244.856    |
 | E(IMPR)=55.858     E(VDW )=40.106     E(CDIH)=12.745     E(NOE )=59.764     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=943.397         E(kin)=419.823       temperature=523.580    |
 | Etotal =523.574    grad(E)=65.950     E(BOND)=144.452    E(ANGL)=204.275    |
 | E(IMPR)=62.465     E(VDW )=33.426     E(CDIH)=38.613     E(NOE )=40.344     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04716     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=950.947         E(kin)=419.823       temperature=523.580    |
 | Etotal =531.124    grad(E)=65.949     E(BOND)=144.452    E(ANGL)=204.275    |
 | E(IMPR)=62.465     E(VDW )=40.975     E(CDIH)=38.613     E(NOE )=40.344     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=860.954         E(kin)=358.529       temperature=447.138    |
 | Etotal =502.425    grad(E)=69.115     E(BOND)=134.135    E(ANGL)=204.382    |
 | E(IMPR)=55.377     E(VDW )=37.737     E(CDIH)=32.817     E(NOE )=37.977     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993640     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=869.590         E(kin)=358.529       temperature=447.138    |
 | Etotal =511.060    grad(E)=69.132     E(BOND)=134.135    E(ANGL)=204.382    |
 | E(IMPR)=55.377     E(VDW )=46.373     E(CDIH)=32.817     E(NOE )=37.977     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=760.682         E(kin)=323.333       temperature=403.243    |
 | Etotal =437.349    grad(E)=63.529     E(BOND)=99.236     E(ANGL)=185.687    |
 | E(IMPR)=55.273     E(VDW )=25.035     E(CDIH)=21.489     E(NOE )=50.629     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00811     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=765.075         E(kin)=323.333       temperature=403.243    |
 | Etotal =441.742    grad(E)=63.540     E(BOND)=99.236     E(ANGL)=185.687    |
 | E(IMPR)=55.273     E(VDW )=29.428     E(CDIH)=21.489     E(NOE )=50.629     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=672.151         E(kin)=271.900       temperature=339.099    |
 | Etotal =400.250    grad(E)=57.408     E(BOND)=114.169    E(ANGL)=155.951    |
 | E(IMPR)=33.726     E(VDW )=24.406     E(CDIH)=20.431     E(NOE )=51.568     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968855     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=676.367         E(kin)=271.900       temperature=339.099    |
 | Etotal =404.467    grad(E)=57.429     E(BOND)=114.169    E(ANGL)=155.951    |
 | E(IMPR)=33.726     E(VDW )=28.622     E(CDIH)=20.431     E(NOE )=51.568     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=605.605         E(kin)=231.696       temperature=288.958    |
 | Etotal =373.909    grad(E)=55.602     E(BOND)=90.554     E(ANGL)=152.394    |
 | E(IMPR)=35.234     E(VDW )=22.612     E(CDIH)=21.976     E(NOE )=51.139     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.963193     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=608.559         E(kin)=231.696       temperature=288.958    |
 | Etotal =376.863    grad(E)=55.652     E(BOND)=90.554     E(ANGL)=152.394    |
 | E(IMPR)=35.234     E(VDW )=25.566     E(CDIH)=21.976     E(NOE )=51.139     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=513.761         E(kin)=208.150       temperature=259.594    |
 | Etotal =305.610    grad(E)=49.651     E(BOND)=76.931     E(ANGL)=105.312    |
 | E(IMPR)=31.055     E(VDW )=18.247     E(CDIH)=19.081     E(NOE )=54.984     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03837     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=515.043         E(kin)=208.150       temperature=259.594    |
 | Etotal =306.892    grad(E)=49.641     E(BOND)=76.931     E(ANGL)=105.312    |
 | E(IMPR)=31.055     E(VDW )=19.529     E(CDIH)=19.081     E(NOE )=54.984     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=430.269         E(kin)=159.991       temperature=199.532    |
 | Etotal =270.278    grad(E)=44.287     E(BOND)=55.230     E(ANGL)=99.146     |
 | E(IMPR)=26.321     E(VDW )=9.464      E(CDIH)=16.161     E(NOE )=63.956     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997658     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=428.702         E(kin)=159.991       temperature=199.532    |
 | Etotal =268.711    grad(E)=44.279     E(BOND)=55.230     E(ANGL)=99.146     |
 | E(IMPR)=26.321     E(VDW )=7.897      E(CDIH)=16.161     E(NOE )=63.956     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=347.289         E(kin)=116.971       temperature=145.880    |
 | Etotal =230.317    grad(E)=40.822     E(BOND)=48.356     E(ANGL)=80.803     |
 | E(IMPR)=22.113     E(VDW )=10.972     E(CDIH)=13.664     E(NOE )=54.409     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.972536     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=346.036         E(kin)=116.971       temperature=145.880    |
 | Etotal =229.064    grad(E)=40.817     E(BOND)=48.356     E(ANGL)=80.803     |
 | E(IMPR)=22.113     E(VDW )=9.719      E(CDIH)=13.664     E(NOE )=54.409     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=260.915         E(kin)=80.827        temperature=100.803    |
 | Etotal =180.087    grad(E)=31.792     E(BOND)=31.911     E(ANGL)=61.817     |
 | E(IMPR)=12.214     E(VDW )=4.833      E(CDIH)=16.243     E(NOE )=53.069     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00803     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =135.355    grad(E)=3.230      E(BOND)=5.704      E(ANGL)=24.139     |
 | E(IMPR)=4.178      E(VDW )=31.143     E(CDIH)=14.474     E(NOE )=55.718     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =129.450    grad(E)=2.842      E(BOND)=5.629      E(ANGL)=24.040     |
 | E(IMPR)=3.433      E(VDW )=27.851     E(CDIH)=11.810     E(NOE )=56.687     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0001 -----------------------
 | Etotal =126.636    grad(E)=1.881      E(BOND)=5.509      E(ANGL)=23.595     |
 | E(IMPR)=3.262      E(VDW )=26.099     E(CDIH)=11.462     E(NOE )=56.709     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.374    grad(E)=1.749      E(BOND)=4.604      E(ANGL)=22.949     |
 | E(IMPR)=3.090      E(VDW )=24.331     E(CDIH)=11.112     E(NOE )=58.289     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.725    grad(E)=1.434      E(BOND)=4.414      E(ANGL)=21.862     |
 | E(IMPR)=2.737      E(VDW )=24.098     E(CDIH)=11.152     E(NOE )=58.463     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.065    grad(E)=1.577      E(BOND)=4.533      E(ANGL)=21.247     |
 | E(IMPR)=2.999      E(VDW )=22.388     E(CDIH)=11.811     E(NOE )=58.086     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.343    grad(E)=1.372      E(BOND)=4.129      E(ANGL)=21.321     |
 | E(IMPR)=3.133      E(VDW )=20.762     E(CDIH)=12.001     E(NOE )=57.998     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =118.486    grad(E)=0.795      E(BOND)=4.006      E(ANGL)=21.408     |
 | E(IMPR)=3.007      E(VDW )=19.998     E(CDIH)=11.711     E(NOE )=58.356     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.043    grad(E)=0.660      E(BOND)=3.892      E(ANGL)=21.215     |
 | E(IMPR)=3.067      E(VDW )=19.983     E(CDIH)=11.690     E(NOE )=58.197     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.663    grad(E)=0.557      E(BOND)=3.879      E(ANGL)=21.106     |
 | E(IMPR)=2.953      E(VDW )=19.896     E(CDIH)=12.001     E(NOE )=57.829     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.296    grad(E)=0.675      E(BOND)=3.968      E(ANGL)=20.533     |
 | E(IMPR)=2.919      E(VDW )=19.855     E(CDIH)=11.915     E(NOE )=58.106     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.907    grad(E)=0.863      E(BOND)=4.161      E(ANGL)=20.719     |
 | E(IMPR)=2.742      E(VDW )=19.432     E(CDIH)=12.006     E(NOE )=57.848     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.571    grad(E)=0.647      E(BOND)=4.250      E(ANGL)=20.845     |
 | E(IMPR)=2.909      E(VDW )=19.349     E(CDIH)=12.201     E(NOE )=57.018     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.270    grad(E)=0.355      E(BOND)=4.260      E(ANGL)=20.770     |
 | E(IMPR)=2.785      E(VDW )=19.248     E(CDIH)=12.241     E(NOE )=56.966     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.026    grad(E)=0.507      E(BOND)=4.029      E(ANGL)=20.288     |
 | E(IMPR)=2.745      E(VDW )=19.551     E(CDIH)=12.096     E(NOE )=57.318     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.864    grad(E)=0.501      E(BOND)=4.149      E(ANGL)=20.244     |
 | E(IMPR)=2.784      E(VDW )=19.449     E(CDIH)=12.311     E(NOE )=56.927     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.707    grad(E)=0.572      E(BOND)=4.200      E(ANGL)=20.504     |
 | E(IMPR)=2.822      E(VDW )=19.122     E(CDIH)=12.354     E(NOE )=56.705     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.400    grad(E)=0.632      E(BOND)=4.286      E(ANGL)=20.707     |
 | E(IMPR)=2.793      E(VDW )=18.691     E(CDIH)=12.335     E(NOE )=56.587     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.183    grad(E)=0.545      E(BOND)=4.314      E(ANGL)=20.682     |
 | E(IMPR)=2.889      E(VDW )=18.610     E(CDIH)=12.482     E(NOE )=56.206     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.003    grad(E)=0.507      E(BOND)=4.136      E(ANGL)=20.836     |
 | E(IMPR)=2.955      E(VDW )=18.471     E(CDIH)=12.301     E(NOE )=56.304     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.867    grad(E)=0.465      E(BOND)=4.064      E(ANGL)=20.882     |
 | E(IMPR)=2.896      E(VDW )=18.369     E(CDIH)=12.282     E(NOE )=56.376     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.638    grad(E)=0.375      E(BOND)=4.100      E(ANGL)=21.042     |
 | E(IMPR)=2.945      E(VDW )=18.187     E(CDIH)=12.315     E(NOE )=56.048     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.411    grad(E)=0.395      E(BOND)=4.089      E(ANGL)=20.793     |
 | E(IMPR)=2.990      E(VDW )=18.053     E(CDIH)=12.450     E(NOE )=56.036     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.292    grad(E)=0.361      E(BOND)=3.962      E(ANGL)=20.602     |
 | E(IMPR)=2.966      E(VDW )=18.138     E(CDIH)=12.277     E(NOE )=56.347     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.202    grad(E)=0.384      E(BOND)=3.907      E(ANGL)=20.673     |
 | E(IMPR)=2.980      E(VDW )=17.967     E(CDIH)=12.377     E(NOE )=56.297     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.078    grad(E)=0.530      E(BOND)=3.847      E(ANGL)=20.878     |
 | E(IMPR)=3.063      E(VDW )=17.688     E(CDIH)=12.354     E(NOE )=56.248     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.953    grad(E)=0.406      E(BOND)=3.929      E(ANGL)=20.958     |
 | E(IMPR)=2.990      E(VDW )=17.559     E(CDIH)=12.015     E(NOE )=56.502     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.838    grad(E)=0.304      E(BOND)=3.906      E(ANGL)=21.081     |
 | E(IMPR)=3.025      E(VDW )=17.426     E(CDIH)=12.290     E(NOE )=56.110     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.691    grad(E)=0.480      E(BOND)=3.884      E(ANGL)=20.913     |
 | E(IMPR)=3.086      E(VDW )=17.455     E(CDIH)=12.630     E(NOE )=55.723     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.571    grad(E)=0.297      E(BOND)=3.899      E(ANGL)=20.805     |
 | E(IMPR)=2.998      E(VDW )=17.460     E(CDIH)=12.387     E(NOE )=56.022     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.445    grad(E)=0.500      E(BOND)=3.853      E(ANGL)=20.797     |
 | E(IMPR)=2.970      E(VDW )=17.422     E(CDIH)=12.189     E(NOE )=56.214     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.274    grad(E)=0.374      E(BOND)=3.863      E(ANGL)=20.593     |
 | E(IMPR)=2.951      E(VDW )=17.359     E(CDIH)=12.192     E(NOE )=56.315     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.174    grad(E)=0.408      E(BOND)=3.760      E(ANGL)=20.564     |
 | E(IMPR)=2.947      E(VDW )=17.433     E(CDIH)=12.138     E(NOE )=56.330     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.055    grad(E)=0.327      E(BOND)=3.805      E(ANGL)=20.530     |
 | E(IMPR)=2.853      E(VDW )=17.445     E(CDIH)=12.203     E(NOE )=56.219     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.959    grad(E)=0.325      E(BOND)=3.849      E(ANGL)=20.625     |
 | E(IMPR)=2.937      E(VDW )=17.362     E(CDIH)=12.449     E(NOE )=55.736     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.888    grad(E)=0.279      E(BOND)=3.872      E(ANGL)=20.709     |
 | E(IMPR)=2.938      E(VDW )=17.185     E(CDIH)=12.583     E(NOE )=55.599     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.791    grad(E)=0.328      E(BOND)=3.835      E(ANGL)=20.696     |
 | E(IMPR)=2.936      E(VDW )=17.064     E(CDIH)=12.439     E(NOE )=55.821     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.708    grad(E)=0.358      E(BOND)=3.835      E(ANGL)=20.622     |
 | E(IMPR)=2.930      E(VDW )=17.105     E(CDIH)=12.504     E(NOE )=55.712     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.637    grad(E)=0.207      E(BOND)=3.808      E(ANGL)=20.694     |
 | E(IMPR)=2.973      E(VDW )=17.045     E(CDIH)=12.772     E(NOE )=55.343     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.608    grad(E)=0.157      E(BOND)=3.827      E(ANGL)=20.604     |
 | E(IMPR)=2.944      E(VDW )=17.127     E(CDIH)=12.628     E(NOE )=55.477     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.066 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.066  E(NOE)=  40.801

 NOEPRI: RMS diff. =   0.082,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.082,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.821277E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.047  Energy=    0.015 C=    1.000 Equil=  -70.065 Delta=   -7.018
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.944  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.818
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.939
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.93880     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.375077E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.522
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.522244     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.368
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.367677     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_93.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_93.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    94.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  559591635.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.07307      0.00452      0.34733
         ang. mom. [amu A/ps]  :   5315.18915  41854.66766-127319.60511
         kin. ener. [Kcal/mol] :      4.05042
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1562.966        E(kin)=783.437       temperature=977.060    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2006.833        E(kin)=793.144       temperature=989.165    |
 | Etotal =1213.689   grad(E)=61.243     E(BOND)=219.489    E(ANGL)=403.006    |
 | E(IMPR)=113.236    E(VDW )=11.556     E(CDIH)=135.742    E(NOE )=330.660    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1892.159        E(kin)=869.802       temperature=1084.769   |
 | Etotal =1022.357   grad(E)=55.085     E(BOND)=195.006    E(ANGL)=357.977    |
 | E(IMPR)=92.126     E(VDW )=10.961     E(CDIH)=96.635     E(NOE )=269.651    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1785.137        E(kin)=790.393       temperature=985.734    |
 | Etotal =994.744    grad(E)=56.477     E(BOND)=199.628    E(ANGL)=387.423    |
 | E(IMPR)=91.779     E(VDW )=12.828     E(CDIH)=79.149     E(NOE )=223.937    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1769.481        E(kin)=815.269       temperature=1016.758   |
 | Etotal =954.212    grad(E)=55.479     E(BOND)=188.458    E(ANGL)=385.961    |
 | E(IMPR)=83.981     E(VDW )=15.332     E(CDIH)=79.742     E(NOE )=200.739    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1736.971        E(kin)=778.092       temperature=970.393    |
 | Etotal =958.879    grad(E)=55.579     E(BOND)=203.294    E(ANGL)=385.508    |
 | E(IMPR)=84.936     E(VDW )=13.695     E(CDIH)=76.265     E(NOE )=195.182    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1689.504        E(kin)=872.592       temperature=1088.249   |
 | Etotal =816.912    grad(E)=54.010     E(BOND)=173.786    E(ANGL)=335.714    |
 | E(IMPR)=67.206     E(VDW )=16.245     E(CDIH)=79.138     E(NOE )=144.824    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1660.189        E(kin)=788.732       temperature=983.663    |
 | Etotal =871.457    grad(E)=52.929     E(BOND)=173.916    E(ANGL)=389.779    |
 | E(IMPR)=81.624     E(VDW )=20.602     E(CDIH)=96.249     E(NOE )=109.287    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1648.811        E(kin)=831.792       temperature=1037.365   |
 | Etotal =817.019    grad(E)=56.046     E(BOND)=201.681    E(ANGL)=320.022    |
 | E(IMPR)=93.405     E(VDW )=21.881     E(CDIH)=74.198     E(NOE )=105.831    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1581.058        E(kin)=809.717       temperature=1009.834   |
 | Etotal =771.341    grad(E)=52.929     E(BOND)=177.058    E(ANGL)=379.515    |
 | E(IMPR)=77.999     E(VDW )=22.400     E(CDIH)=62.132     E(NOE )=52.237     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1549.429        E(kin)=807.129       temperature=1006.607   |
 | Etotal =742.300    grad(E)=52.846     E(BOND)=182.439    E(ANGL)=334.906    |
 | E(IMPR)=106.994    E(VDW )=25.524     E(CDIH)=64.321     E(NOE )=28.117     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1605.805        E(kin)=839.379       temperature=1046.827   |
 | Etotal =766.426    grad(E)=51.253     E(BOND)=167.459    E(ANGL)=352.909    |
 | E(IMPR)=100.989    E(VDW )=27.138     E(CDIH)=85.182     E(NOE )=32.750     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1585.943        E(kin)=838.882       temperature=1046.207   |
 | Etotal =747.062    grad(E)=51.415     E(BOND)=189.974    E(ANGL)=332.619    |
 | E(IMPR)=76.242     E(VDW )=26.890     E(CDIH)=87.047     E(NOE )=34.289     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1524.630        E(kin)=833.758       temperature=1039.817   |
 | Etotal =690.872    grad(E)=51.088     E(BOND)=174.169    E(ANGL)=326.660    |
 | E(IMPR)=72.893     E(VDW )=27.433     E(CDIH)=68.191     E(NOE )=21.525     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1539.679        E(kin)=763.005       temperature=951.578    |
 | Etotal =776.673    grad(E)=54.919     E(BOND)=222.755    E(ANGL)=340.752    |
 | E(IMPR)=89.557     E(VDW )=24.991     E(CDIH)=70.425     E(NOE )=28.193     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1577.286        E(kin)=837.283       temperature=1044.214   |
 | Etotal =740.002    grad(E)=52.373     E(BOND)=184.662    E(ANGL)=329.957    |
 | E(IMPR)=78.247     E(VDW )=26.870     E(CDIH)=78.908     E(NOE )=41.359     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1585.519        E(kin)=786.052       temperature=980.321    |
 | Etotal =799.467    grad(E)=55.495     E(BOND)=216.506    E(ANGL)=405.448    |
 | E(IMPR)=63.785     E(VDW )=23.193     E(CDIH)=77.125     E(NOE )=13.410     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1594.864        E(kin)=818.034       temperature=1020.207   |
 | Etotal =776.830    grad(E)=52.581     E(BOND)=165.511    E(ANGL)=396.932    |
 | E(IMPR)=84.928     E(VDW )=23.688     E(CDIH)=77.643     E(NOE )=28.128     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1596.156        E(kin)=803.916       temperature=1002.600   |
 | Etotal =792.240    grad(E)=54.271     E(BOND)=208.336    E(ANGL)=351.752    |
 | E(IMPR)=86.867     E(VDW )=22.809     E(CDIH)=72.657     E(NOE )=49.820     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1563.484        E(kin)=774.525       temperature=965.945    |
 | Etotal =788.959    grad(E)=55.588     E(BOND)=216.275    E(ANGL)=363.749    |
 | E(IMPR)=87.193     E(VDW )=26.032     E(CDIH)=73.990     E(NOE )=21.720     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1596.187        E(kin)=826.291       temperature=1030.504   |
 | Etotal =769.896    grad(E)=51.353     E(BOND)=189.957    E(ANGL)=333.156    |
 | E(IMPR)=97.172     E(VDW )=25.516     E(CDIH)=88.918     E(NOE )=35.177     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1585.981        E(kin)=779.896       temperature=972.643    |
 | Etotal =806.085    grad(E)=54.601     E(BOND)=200.400    E(ANGL)=391.458    |
 | E(IMPR)=81.875     E(VDW )=27.280     E(CDIH)=63.707     E(NOE )=41.366     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1621.742        E(kin)=804.618       temperature=1003.475   |
 | Etotal =817.124    grad(E)=54.782     E(BOND)=190.078    E(ANGL)=397.073    |
 | E(IMPR)=89.974     E(VDW )=29.601     E(CDIH)=74.198     E(NOE )=36.200     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1612.220        E(kin)=770.865       temperature=961.381    |
 | Etotal =841.354    grad(E)=57.768     E(BOND)=197.109    E(ANGL)=401.489    |
 | E(IMPR)=107.417    E(VDW )=28.037     E(CDIH)=71.112     E(NOE )=36.190     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1561.800        E(kin)=825.075       temperature=1028.988   |
 | Etotal =736.724    grad(E)=53.264     E(BOND)=177.092    E(ANGL)=339.922    |
 | E(IMPR)=71.234     E(VDW )=26.517     E(CDIH)=74.222     E(NOE )=47.738     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1610.696        E(kin)=836.056       temperature=1042.683   |
 | Etotal =774.640    grad(E)=56.958     E(BOND)=219.410    E(ANGL)=339.619    |
 | E(IMPR)=95.271     E(VDW )=24.448     E(CDIH)=64.499     E(NOE )=31.393     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1574.148        E(kin)=826.471       temperature=1030.729   |
 | Etotal =747.677    grad(E)=54.655     E(BOND)=183.412    E(ANGL)=336.512    |
 | E(IMPR)=106.743    E(VDW )=21.953     E(CDIH)=79.390     E(NOE )=19.668     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1546.210        E(kin)=810.165       temperature=1010.393   |
 | Etotal =736.045    grad(E)=55.901     E(BOND)=213.101    E(ANGL)=321.414    |
 | E(IMPR)=75.458     E(VDW )=20.612     E(CDIH)=66.528     E(NOE )=38.932     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1542.089        E(kin)=825.307       temperature=1029.277   |
 | Etotal =716.782    grad(E)=52.032     E(BOND)=193.731    E(ANGL)=351.046    |
 | E(IMPR)=67.043     E(VDW )=21.131     E(CDIH)=53.530     E(NOE )=30.300     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1530.964        E(kin)=808.113       temperature=1007.833   |
 | Etotal =722.852    grad(E)=53.782     E(BOND)=193.122    E(ANGL)=336.486    |
 | E(IMPR)=106.880    E(VDW )=20.216     E(CDIH)=49.021     E(NOE )=17.128     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1592.929        E(kin)=783.727       temperature=977.421    |
 | Etotal =809.202    grad(E)=57.419     E(BOND)=197.229    E(ANGL)=381.671    |
 | E(IMPR)=98.222     E(VDW )=23.035     E(CDIH)=82.623     E(NOE )=26.421     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1574.897        E(kin)=820.378       temperature=1023.130   |
 | Etotal =754.519    grad(E)=53.371     E(BOND)=208.587    E(ANGL)=336.463    |
 | E(IMPR)=98.261     E(VDW )=24.528     E(CDIH)=71.090     E(NOE )=15.589     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1601.570        E(kin)=794.740       temperature=991.155    |
 | Etotal =806.831    grad(E)=55.849     E(BOND)=206.281    E(ANGL)=417.204    |
 | E(IMPR)=83.166     E(VDW )=24.368     E(CDIH)=54.551     E(NOE )=21.260     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1594.117        E(kin)=809.107       temperature=1009.073   |
 | Etotal =785.010    grad(E)=54.645     E(BOND)=205.031    E(ANGL)=374.423    |
 | E(IMPR)=98.391     E(VDW )=23.767     E(CDIH)=49.905     E(NOE )=33.494     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1586.077        E(kin)=830.757       temperature=1036.074   |
 | Etotal =755.320    grad(E)=55.245     E(BOND)=202.898    E(ANGL)=366.902    |
 | E(IMPR)=77.714     E(VDW )=24.809     E(CDIH)=54.140     E(NOE )=28.858     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1604.538        E(kin)=754.173       temperature=940.563    |
 | Etotal =850.365    grad(E)=56.554     E(BOND)=214.671    E(ANGL)=381.914    |
 | E(IMPR)=112.940    E(VDW )=27.280     E(CDIH)=76.040     E(NOE )=37.521     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1595.582        E(kin)=791.842       temperature=987.541    |
 | Etotal =803.740    grad(E)=56.017     E(BOND)=195.100    E(ANGL)=365.925    |
 | E(IMPR)=93.419     E(VDW )=28.792     E(CDIH)=88.831     E(NOE )=31.672     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1619.558        E(kin)=773.482       temperature=964.644    |
 | Etotal =846.076    grad(E)=58.946     E(BOND)=236.010    E(ANGL)=406.143    |
 | E(IMPR)=69.483     E(VDW )=30.810     E(CDIH)=72.869     E(NOE )=30.761     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1624.143        E(kin)=796.716       temperature=993.620    |
 | Etotal =827.427    grad(E)=56.042     E(BOND)=194.289    E(ANGL)=421.254    |
 | E(IMPR)=98.363     E(VDW )=31.245     E(CDIH)=57.649     E(NOE )=24.627     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1594.394        E(kin)=794.055       temperature=990.301    |
 | Etotal =800.340    grad(E)=57.456     E(BOND)=216.382    E(ANGL)=375.454    |
 | E(IMPR)=101.518    E(VDW )=33.361     E(CDIH)=42.139     E(NOE )=31.486     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1605.983        E(kin)=783.568       temperature=977.223    |
 | Etotal =822.414    grad(E)=55.266     E(BOND)=236.206    E(ANGL)=385.822    |
 | E(IMPR)=94.615     E(VDW )=33.435     E(CDIH)=52.420     E(NOE )=19.917     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1583.041        E(kin)=780.316       temperature=973.167    |
 | Etotal =802.725    grad(E)=55.793     E(BOND)=190.220    E(ANGL)=397.865    |
 | E(IMPR)=99.639     E(VDW )=34.965     E(CDIH)=60.297     E(NOE )=19.739     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1593.529        E(kin)=820.724       temperature=1023.561   |
 | Etotal =772.806    grad(E)=54.592     E(BOND)=208.455    E(ANGL)=363.233    |
 | E(IMPR)=94.912     E(VDW )=37.441     E(CDIH)=49.280     E(NOE )=19.486     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1584.777        E(kin)=823.481       temperature=1027.000   |
 | Etotal =761.297    grad(E)=55.834     E(BOND)=187.154    E(ANGL)=375.099    |
 | E(IMPR)=90.569     E(VDW )=34.431     E(CDIH)=42.137     E(NOE )=31.907     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1607.001        E(kin)=780.183       temperature=973.001    |
 | Etotal =826.818    grad(E)=57.459     E(BOND)=228.904    E(ANGL)=392.477    |
 | E(IMPR)=97.257     E(VDW )=34.278     E(CDIH)=53.390     E(NOE )=20.512     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1607.346        E(kin)=858.746       temperature=1070.980   |
 | Etotal =748.600    grad(E)=55.631     E(BOND)=213.429    E(ANGL)=365.152    |
 | E(IMPR)=75.775     E(VDW )=35.133     E(CDIH)=35.128     E(NOE )=23.983     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1580.800        E(kin)=792.783       temperature=988.715    |
 | Etotal =788.017    grad(E)=58.946     E(BOND)=243.946    E(ANGL)=370.947    |
 | E(IMPR)=85.161     E(VDW )=34.401     E(CDIH)=36.965     E(NOE )=16.597     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1577.843        E(kin)=763.195       temperature=951.815    |
 | Etotal =814.648    grad(E)=58.860     E(BOND)=237.838    E(ANGL)=405.125    |
 | E(IMPR)=72.883     E(VDW )=37.303     E(CDIH)=45.357     E(NOE )=16.142     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1568.672        E(kin)=816.476       temperature=1018.263   |
 | Etotal =752.196    grad(E)=56.728     E(BOND)=205.098    E(ANGL)=360.494    |
 | E(IMPR)=70.896     E(VDW )=36.610     E(CDIH)=51.932     E(NOE )=27.165     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1534.072        E(kin)=794.461       temperature=990.808    |
 | Etotal =739.611    grad(E)=56.294     E(BOND)=214.879    E(ANGL)=338.346    |
 | E(IMPR)=92.945     E(VDW )=34.911     E(CDIH)=40.660     E(NOE )=17.870     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1558.884        E(kin)=784.622       temperature=978.537    |
 | Etotal =774.263    grad(E)=58.765     E(BOND)=232.615    E(ANGL)=370.617    |
 | E(IMPR)=88.292     E(VDW )=30.765     E(CDIH)=32.006     E(NOE )=19.969     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1550.793        E(kin)=774.073       temperature=965.381    |
 | Etotal =776.720    grad(E)=57.104     E(BOND)=195.918    E(ANGL)=373.675    |
 | E(IMPR)=111.297    E(VDW )=34.118     E(CDIH)=32.092     E(NOE )=29.621     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1589.466        E(kin)=788.967       temperature=983.956    |
 | Etotal =800.498    grad(E)=57.109     E(BOND)=199.868    E(ANGL)=392.037    |
 | E(IMPR)=107.001    E(VDW )=34.689     E(CDIH)=33.188     E(NOE )=33.715     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1588.788        E(kin)=826.022       temperature=1030.168   |
 | Etotal =762.766    grad(E)=59.258     E(BOND)=231.372    E(ANGL)=340.226    |
 | E(IMPR)=101.142    E(VDW )=29.865     E(CDIH)=39.248     E(NOE )=20.913     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1579.712        E(kin)=824.374       temperature=1028.114   |
 | Etotal =755.338    grad(E)=56.062     E(BOND)=208.682    E(ANGL)=377.388    |
 | E(IMPR)=82.074     E(VDW )=26.941     E(CDIH)=44.108     E(NOE )=16.145     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1562.567        E(kin)=813.232       temperature=1014.218   |
 | Etotal =749.335    grad(E)=60.637     E(BOND)=221.992    E(ANGL)=350.011    |
 | E(IMPR)=74.644     E(VDW )=24.885     E(CDIH)=47.778     E(NOE )=30.026     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1519.310        E(kin)=804.532       temperature=1003.368   |
 | Etotal =714.777    grad(E)=57.615     E(BOND)=208.565    E(ANGL)=337.187    |
 | E(IMPR)=85.809     E(VDW )=22.622     E(CDIH)=33.192     E(NOE )=27.401     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1548.876        E(kin)=801.191       temperature=999.201    |
 | Etotal =747.686    grad(E)=59.443     E(BOND)=223.413    E(ANGL)=364.191    |
 | E(IMPR)=77.119     E(VDW )=20.615     E(CDIH)=37.390     E(NOE )=24.958     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1541.851        E(kin)=775.944       temperature=967.715    |
 | Etotal =765.907    grad(E)=59.013     E(BOND)=244.203    E(ANGL)=370.214    |
 | E(IMPR)=76.979     E(VDW )=18.580     E(CDIH)=42.016     E(NOE )=13.915     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1533.130        E(kin)=794.802       temperature=991.234    |
 | Etotal =738.328    grad(E)=59.987     E(BOND)=226.236    E(ANGL)=354.056    |
 | E(IMPR)=76.771     E(VDW )=18.149     E(CDIH)=39.993     E(NOE )=23.122     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1560.570        E(kin)=806.700       temperature=1006.072   |
 | Etotal =753.870    grad(E)=56.878     E(BOND)=218.056    E(ANGL)=366.682    |
 | E(IMPR)=87.077     E(VDW )=17.861     E(CDIH)=38.971     E(NOE )=25.223     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1574.348        E(kin)=820.926       temperature=1023.813   |
 | Etotal =753.422    grad(E)=59.500     E(BOND)=240.243    E(ANGL)=318.748    |
 | E(IMPR)=105.974    E(VDW )=18.684     E(CDIH)=47.826     E(NOE )=21.946     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1556.846        E(kin)=840.502       temperature=1048.227   |
 | Etotal =716.345    grad(E)=56.599     E(BOND)=205.163    E(ANGL)=355.479    |
 | E(IMPR)=66.798     E(VDW )=20.532     E(CDIH)=49.714     E(NOE )=18.659     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1596.583        E(kin)=830.992       temperature=1036.367   |
 | Etotal =765.591    grad(E)=60.120     E(BOND)=219.900    E(ANGL)=365.535    |
 | E(IMPR)=78.538     E(VDW )=23.876     E(CDIH)=46.844     E(NOE )=30.898     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1570.759        E(kin)=798.491       temperature=995.834    |
 | Etotal =772.267    grad(E)=58.286     E(BOND)=219.098    E(ANGL)=360.856    |
 | E(IMPR)=91.508     E(VDW )=25.082     E(CDIH)=42.285     E(NOE )=33.438     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1559.480        E(kin)=736.588       temperature=918.632    |
 | Etotal =822.892    grad(E)=61.176     E(BOND)=230.435    E(ANGL)=415.356    |
 | E(IMPR)=85.549     E(VDW )=26.937     E(CDIH)=41.407     E(NOE )=23.207     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1583.606        E(kin)=799.727       temperature=997.375    |
 | Etotal =783.879    grad(E)=58.271     E(BOND)=226.414    E(ANGL)=375.792    |
 | E(IMPR)=86.287     E(VDW )=30.047     E(CDIH)=43.789     E(NOE )=21.550     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1580.543        E(kin)=784.200       temperature=978.011    |
 | Etotal =796.343    grad(E)=59.063     E(BOND)=224.427    E(ANGL)=395.051    |
 | E(IMPR)=73.049     E(VDW )=32.542     E(CDIH)=44.228     E(NOE )=27.045     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1563.033        E(kin)=756.929       temperature=944.000    |
 | Etotal =806.104    grad(E)=61.680     E(BOND)=267.621    E(ANGL)=377.343    |
 | E(IMPR)=67.153     E(VDW )=31.536     E(CDIH)=27.171     E(NOE )=35.281     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1567.132        E(kin)=794.029       temperature=990.270    |
 | Etotal =773.102    grad(E)=60.176     E(BOND)=234.049    E(ANGL)=365.804    |
 | E(IMPR)=76.659     E(VDW )=33.311     E(CDIH)=26.240     E(NOE )=37.038     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1589.933        E(kin)=785.690       temperature=979.869    |
 | Etotal =804.243    grad(E)=61.828     E(BOND)=228.828    E(ANGL)=382.578    |
 | E(IMPR)=89.112     E(VDW )=34.893     E(CDIH)=31.966     E(NOE )=36.866     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1582.357        E(kin)=805.488       temperature=1004.560   |
 | Etotal =776.869    grad(E)=59.457     E(BOND)=243.406    E(ANGL)=354.730    |
 | E(IMPR)=86.186     E(VDW )=34.911     E(CDIH)=34.464     E(NOE )=23.173     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1569.232        E(kin)=786.648       temperature=981.064    |
 | Etotal =782.584    grad(E)=59.163     E(BOND)=245.665    E(ANGL)=369.660    |
 | E(IMPR)=77.654     E(VDW )=35.313     E(CDIH)=30.991     E(NOE )=23.301     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1592.079        E(kin)=788.289       temperature=983.110    |
 | Etotal =803.790    grad(E)=61.648     E(BOND)=233.743    E(ANGL)=381.188    |
 | E(IMPR)=89.833     E(VDW )=36.465     E(CDIH)=30.586     E(NOE )=31.975     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1557.036        E(kin)=840.333       temperature=1048.016   |
 | Etotal =716.704    grad(E)=58.901     E(BOND)=228.266    E(ANGL)=322.547    |
 | E(IMPR)=77.886     E(VDW )=32.578     E(CDIH)=34.153     E(NOE )=21.274     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1591.035        E(kin)=819.655       temperature=1022.229   |
 | Etotal =771.380    grad(E)=60.974     E(BOND)=245.109    E(ANGL)=363.043    |
 | E(IMPR)=74.686     E(VDW )=30.139     E(CDIH)=35.273     E(NOE )=23.129     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1598.948        E(kin)=814.516       temperature=1015.819   |
 | Etotal =784.432    grad(E)=59.274     E(BOND)=217.321    E(ANGL)=386.987    |
 | E(IMPR)=87.203     E(VDW )=28.642     E(CDIH)=33.437     E(NOE )=30.842     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1558.717        E(kin)=801.699       temperature=999.835    |
 | Etotal =757.018    grad(E)=60.333     E(BOND)=228.880    E(ANGL)=376.276    |
 | E(IMPR)=64.408     E(VDW )=23.802     E(CDIH)=38.124     E(NOE )=25.528     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1598.780        E(kin)=806.074       temperature=1005.291   |
 | Etotal =792.705    grad(E)=62.771     E(BOND)=254.220    E(ANGL)=357.561    |
 | E(IMPR)=90.216     E(VDW )=23.311     E(CDIH)=46.486     E(NOE )=20.912     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1591.860        E(kin)=797.683       temperature=994.826    |
 | Etotal =794.177    grad(E)=62.272     E(BOND)=246.851    E(ANGL)=370.220    |
 | E(IMPR)=93.390     E(VDW )=23.415     E(CDIH)=39.191     E(NOE )=21.111     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1574.580        E(kin)=782.869       temperature=976.351    |
 | Etotal =791.710    grad(E)=59.810     E(BOND)=246.438    E(ANGL)=375.030    |
 | E(IMPR)=82.491     E(VDW )=23.542     E(CDIH)=32.627     E(NOE )=31.582     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1544.297        E(kin)=809.748       temperature=1009.873   |
 | Etotal =734.549    grad(E)=60.079     E(BOND)=249.754    E(ANGL)=310.167    |
 | E(IMPR)=89.410     E(VDW )=23.096     E(CDIH)=33.663     E(NOE )=28.459     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1597.490        E(kin)=829.852       temperature=1034.946   |
 | Etotal =767.637    grad(E)=59.189     E(BOND)=209.025    E(ANGL)=394.093    |
 | E(IMPR)=80.918     E(VDW )=22.869     E(CDIH)=32.446     E(NOE )=28.287     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1583.769        E(kin)=815.444       temperature=1016.976   |
 | Etotal =768.325    grad(E)=60.122     E(BOND)=230.066    E(ANGL)=375.350    |
 | E(IMPR)=88.196     E(VDW )=24.730     E(CDIH)=34.131     E(NOE )=15.853     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1557.592        E(kin)=814.340       temperature=1015.599   |
 | Etotal =743.252    grad(E)=59.086     E(BOND)=224.017    E(ANGL)=371.415    |
 | E(IMPR)=77.600     E(VDW )=25.930     E(CDIH)=30.163     E(NOE )=14.127     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1605.918        E(kin)=824.320       temperature=1028.047   |
 | Etotal =781.598    grad(E)=62.764     E(BOND)=262.926    E(ANGL)=335.834    |
 | E(IMPR)=77.210     E(VDW )=26.171     E(CDIH)=34.868     E(NOE )=44.589     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1594.464        E(kin)=816.100       temperature=1017.795   |
 | Etotal =778.364    grad(E)=60.338     E(BOND)=264.225    E(ANGL)=330.726    |
 | E(IMPR)=77.825     E(VDW )=23.954     E(CDIH)=43.865     E(NOE )=37.770     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1583.326        E(kin)=788.881       temperature=983.848    |
 | Etotal =794.446    grad(E)=63.777     E(BOND)=253.280    E(ANGL)=377.882    |
 | E(IMPR)=78.936     E(VDW )=23.369     E(CDIH)=38.489     E(NOE )=22.490     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1560.544        E(kin)=767.431       temperature=957.097    |
 | Etotal =793.113    grad(E)=61.490     E(BOND)=253.777    E(ANGL)=390.948    |
 | E(IMPR)=82.969     E(VDW )=21.055     E(CDIH)=26.986     E(NOE )=17.378     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1556.150        E(kin)=828.952       temperature=1033.823   |
 | Etotal =727.198    grad(E)=61.285     E(BOND)=228.602    E(ANGL)=365.626    |
 | E(IMPR)=73.175     E(VDW )=18.380     E(CDIH)=29.072     E(NOE )=12.344     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1589.059        E(kin)=863.925       temperature=1077.439   |
 | Etotal =725.135    grad(E)=57.526     E(BOND)=221.768    E(ANGL)=353.901    |
 | E(IMPR)=67.451     E(VDW )=19.122     E(CDIH)=35.080     E(NOE )=27.812     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1574.524        E(kin)=814.385       temperature=1015.656   |
 | Etotal =760.139    grad(E)=60.518     E(BOND)=231.827    E(ANGL)=381.462    |
 | E(IMPR)=68.775     E(VDW )=16.752     E(CDIH)=35.945     E(NOE )=25.378     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1614.813        E(kin)=791.862       temperature=987.567    |
 | Etotal =822.950    grad(E)=64.047     E(BOND)=242.329    E(ANGL)=411.907    |
 | E(IMPR)=95.717     E(VDW )=18.419     E(CDIH)=40.174     E(NOE )=14.404     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1596.882        E(kin)=789.065       temperature=984.078    |
 | Etotal =807.817    grad(E)=64.233     E(BOND)=254.872    E(ANGL)=379.909    |
 | E(IMPR)=99.003     E(VDW )=18.233     E(CDIH)=30.949     E(NOE )=24.851     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1572.499        E(kin)=836.023       temperature=1042.642   |
 | Etotal =736.476    grad(E)=61.680     E(BOND)=258.092    E(ANGL)=330.163    |
 | E(IMPR)=76.209     E(VDW )=18.496     E(CDIH)=36.232     E(NOE )=17.284     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1594.237        E(kin)=785.806       temperature=980.013    |
 | Etotal =808.431    grad(E)=65.523     E(BOND)=272.213    E(ANGL)=383.438    |
 | E(IMPR)=76.893     E(VDW )=20.729     E(CDIH)=35.638     E(NOE )=19.519     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1617.388        E(kin)=741.346       temperature=924.565    |
 | Etotal =876.042    grad(E)=68.012     E(BOND)=308.398    E(ANGL)=407.752    |
 | E(IMPR)=75.143     E(VDW )=23.719     E(CDIH)=33.140     E(NOE )=27.891     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1590.460        E(kin)=832.869       temperature=1038.708   |
 | Etotal =757.591    grad(E)=60.438     E(BOND)=226.082    E(ANGL)=364.109    |
 | E(IMPR)=81.891     E(VDW )=23.003     E(CDIH)=40.166     E(NOE )=22.339     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1615.324        E(kin)=774.400       temperature=965.789    |
 | Etotal =840.924    grad(E)=61.254     E(BOND)=250.475    E(ANGL)=438.134    |
 | E(IMPR)=68.302     E(VDW )=22.437     E(CDIH)=40.144     E(NOE )=21.433     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1635.390        E(kin)=811.255       temperature=1011.753   |
 | Etotal =824.134    grad(E)=60.534     E(BOND)=260.858    E(ANGL)=407.220    |
 | E(IMPR)=77.009     E(VDW )=21.024     E(CDIH)=40.604     E(NOE )=17.418     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1651.414        E(kin)=825.258       temperature=1029.216   |
 | Etotal =826.156    grad(E)=65.003     E(BOND)=252.242    E(ANGL)=435.771    |
 | E(IMPR)=53.986     E(VDW )=20.903     E(CDIH)=33.242     E(NOE )=30.011     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1630.547        E(kin)=789.639       temperature=984.794    |
 | Etotal =840.908    grad(E)=65.686     E(BOND)=280.070    E(ANGL)=381.909    |
 | E(IMPR)=100.945    E(VDW )=22.260     E(CDIH)=35.139     E(NOE )=20.585     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1612.693        E(kin)=791.824       temperature=987.519    |
 | Etotal =820.870    grad(E)=66.190     E(BOND)=286.130    E(ANGL)=363.011    |
 | E(IMPR)=93.380     E(VDW )=22.221     E(CDIH)=32.777     E(NOE )=23.351     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1607.475        E(kin)=816.790       temperature=1018.655   |
 | Etotal =790.685    grad(E)=60.873     E(BOND)=234.408    E(ANGL)=391.909    |
 | E(IMPR)=85.814     E(VDW )=23.855     E(CDIH)=38.541     E(NOE )=16.159     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1608.564        E(kin)=819.354       temperature=1021.853   |
 | Etotal =789.210    grad(E)=63.433     E(BOND)=271.477    E(ANGL)=360.715    |
 | E(IMPR)=88.080     E(VDW )=25.005     E(CDIH)=31.212     E(NOE )=12.720     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1632.386        E(kin)=827.549       temperature=1032.073   |
 | Etotal =804.837    grad(E)=62.982     E(BOND)=238.753    E(ANGL)=390.835    |
 | E(IMPR)=106.498    E(VDW )=25.473     E(CDIH)=33.814     E(NOE )=9.464      |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1629.399        E(kin)=778.902       temperature=971.404    |
 | Etotal =850.497    grad(E)=66.929     E(BOND)=276.821    E(ANGL)=394.135    |
 | E(IMPR)=99.183     E(VDW )=24.899     E(CDIH)=30.377     E(NOE )=25.082     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1622.539        E(kin)=748.007       temperature=932.873    |
 | Etotal =874.532    grad(E)=66.207     E(BOND)=283.489    E(ANGL)=415.685    |
 | E(IMPR)=108.613    E(VDW )=23.830     E(CDIH)=29.328     E(NOE )=13.586     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1611.489        E(kin)=856.891       temperature=1068.667   |
 | Etotal =754.598    grad(E)=63.113     E(BOND)=228.561    E(ANGL)=369.458    |
 | E(IMPR)=72.612     E(VDW )=22.138     E(CDIH)=27.790     E(NOE )=34.037     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1572.410        E(kin)=822.657       temperature=1025.972   |
 | Etotal =749.753    grad(E)=63.361     E(BOND)=263.902    E(ANGL)=331.957    |
 | E(IMPR)=89.371     E(VDW )=20.006     E(CDIH)=29.933     E(NOE )=14.585     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1618.979        E(kin)=804.981       temperature=1003.927   |
 | Etotal =813.999    grad(E)=63.328     E(BOND)=292.125    E(ANGL)=340.206    |
 | E(IMPR)=96.612     E(VDW )=20.473     E(CDIH)=39.013     E(NOE )=25.570     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1615.456        E(kin)=801.829       temperature=999.997    |
 | Etotal =813.627    grad(E)=62.829     E(BOND)=256.247    E(ANGL)=391.742    |
 | E(IMPR)=79.160     E(VDW )=20.465     E(CDIH)=44.438     E(NOE )=21.574     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1615.356        E(kin)=828.180       temperature=1032.860   |
 | Etotal =787.176    grad(E)=61.373     E(BOND)=248.621    E(ANGL)=369.495    |
 | E(IMPR)=85.999     E(VDW )=21.685     E(CDIH)=47.072     E(NOE )=14.303     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1625.230        E(kin)=816.100       temperature=1017.795   |
 | Etotal =809.129    grad(E)=63.989     E(BOND)=255.445    E(ANGL)=386.247    |
 | E(IMPR)=78.753     E(VDW )=20.345     E(CDIH)=51.900     E(NOE )=16.439     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1615.118        E(kin)=823.446       temperature=1026.956   |
 | Etotal =791.672    grad(E)=61.318     E(BOND)=240.441    E(ANGL)=361.353    |
 | E(IMPR)=111.842    E(VDW )=20.507     E(CDIH)=40.147     E(NOE )=17.382     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1617.178        E(kin)=814.797       temperature=1016.169   |
 | Etotal =802.381    grad(E)=65.003     E(BOND)=274.202    E(ANGL)=354.684    |
 | E(IMPR)=83.900     E(VDW )=19.656     E(CDIH)=43.086     E(NOE )=26.852     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1621.718        E(kin)=788.774       temperature=983.715    |
 | Etotal =832.944    grad(E)=63.023     E(BOND)=278.130    E(ANGL)=392.031    |
 | E(IMPR)=83.846     E(VDW )=20.483     E(CDIH)=45.289     E(NOE )=13.166     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1658.655        E(kin)=807.045       temperature=1006.501   |
 | Etotal =851.611    grad(E)=64.456     E(BOND)=244.464    E(ANGL)=417.612    |
 | E(IMPR)=96.923     E(VDW )=20.445     E(CDIH)=54.842     E(NOE )=17.325     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1638.925        E(kin)=816.958       temperature=1018.865   |
 | Etotal =821.967    grad(E)=61.339     E(BOND)=232.769    E(ANGL)=393.240    |
 | E(IMPR)=100.284    E(VDW )=20.281     E(CDIH)=47.718     E(NOE )=27.675     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1620.931        E(kin)=780.954       temperature=973.963    |
 | Etotal =839.977    grad(E)=64.705     E(BOND)=254.175    E(ANGL)=386.810    |
 | E(IMPR)=109.469    E(VDW )=18.382     E(CDIH)=46.975     E(NOE )=24.167     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1609.894        E(kin)=798.712       temperature=996.110    |
 | Etotal =811.182    grad(E)=63.624     E(BOND)=268.434    E(ANGL)=377.076    |
 | E(IMPR)=70.589     E(VDW )=17.105     E(CDIH)=51.272     E(NOE )=26.705     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1636.758        E(kin)=818.595       temperature=1020.907   |
 | Etotal =818.162    grad(E)=62.689     E(BOND)=258.361    E(ANGL)=382.551    |
 | E(IMPR)=82.911     E(VDW )=17.076     E(CDIH)=54.489     E(NOE )=22.773     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1647.823        E(kin)=784.762       temperature=978.712    |
 | Etotal =863.061    grad(E)=66.479     E(BOND)=271.001    E(ANGL)=426.926    |
 | E(IMPR)=89.454     E(VDW )=16.615     E(CDIH)=35.618     E(NOE )=23.448     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1608.773        E(kin)=802.185       temperature=1000.440   |
 | Etotal =806.589    grad(E)=62.460     E(BOND)=257.989    E(ANGL)=400.202    |
 | E(IMPR)=82.007     E(VDW )=15.986     E(CDIH)=41.161     E(NOE )=9.244      |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1633.128        E(kin)=789.978       temperature=985.217    |
 | Etotal =843.150    grad(E)=66.007     E(BOND)=291.970    E(ANGL)=381.605    |
 | E(IMPR)=86.906     E(VDW )=16.019     E(CDIH)=51.003     E(NOE )=15.647     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1622.301        E(kin)=839.082       temperature=1046.457   |
 | Etotal =783.219    grad(E)=65.244     E(BOND)=265.364    E(ANGL)=368.065    |
 | E(IMPR)=90.590     E(VDW )=14.067     E(CDIH)=28.981     E(NOE )=16.151     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1620.370        E(kin)=804.126       temperature=1002.862   |
 | Etotal =816.243    grad(E)=62.675     E(BOND)=232.999    E(ANGL)=425.409    |
 | E(IMPR)=87.874     E(VDW )=13.966     E(CDIH)=31.312     E(NOE )=24.684     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1619.121        E(kin)=784.642       temperature=978.562    |
 | Etotal =834.479    grad(E)=62.951     E(BOND)=241.944    E(ANGL)=422.771    |
 | E(IMPR)=99.172     E(VDW )=13.690     E(CDIH)=41.589     E(NOE )=15.315     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1594.259        E(kin)=814.201       temperature=1015.427   |
 | Etotal =780.057    grad(E)=62.501     E(BOND)=245.360    E(ANGL)=394.837    |
 | E(IMPR)=69.835     E(VDW )=13.765     E(CDIH)=30.542     E(NOE )=25.717     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1573.863        E(kin)=828.608       temperature=1033.395   |
 | Etotal =745.254    grad(E)=63.161     E(BOND)=260.204    E(ANGL)=353.315    |
 | E(IMPR)=76.894     E(VDW )=12.914     E(CDIH)=27.397     E(NOE )=14.531     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1585.252        E(kin)=760.884       temperature=948.933    |
 | Etotal =824.367    grad(E)=62.778     E(BOND)=243.888    E(ANGL)=373.708    |
 | E(IMPR)=119.730    E(VDW )=13.497     E(CDIH)=43.904     E(NOE )=29.641     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1586.768        E(kin)=790.571       temperature=985.956    |
 | Etotal =796.197    grad(E)=65.112     E(BOND)=246.348    E(ANGL)=397.490    |
 | E(IMPR)=89.565     E(VDW )=13.335     E(CDIH)=32.279     E(NOE )=17.179     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1599.512        E(kin)=797.782       temperature=994.949    |
 | Etotal =801.730    grad(E)=64.925     E(BOND)=262.663    E(ANGL)=383.126    |
 | E(IMPR)=82.639     E(VDW )=13.919     E(CDIH)=28.974     E(NOE )=30.409     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1597.902        E(kin)=774.833       temperature=966.329    |
 | Etotal =823.069    grad(E)=65.907     E(BOND)=248.539    E(ANGL)=419.090    |
 | E(IMPR)=92.207     E(VDW )=13.966     E(CDIH)=28.558     E(NOE )=20.709     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1568.448        E(kin)=789.794       temperature=984.988    |
 | Etotal =778.653    grad(E)=62.009     E(BOND)=262.184    E(ANGL)=383.878    |
 | E(IMPR)=67.796     E(VDW )=15.355     E(CDIH)=35.958     E(NOE )=13.483     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1620.835        E(kin)=754.488       temperature=940.955    |
 | Etotal =866.347    grad(E)=65.971     E(BOND)=278.275    E(ANGL)=403.531    |
 | E(IMPR)=101.661    E(VDW )=15.838     E(CDIH)=43.513     E(NOE )=23.529     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1619.776        E(kin)=832.374       temperature=1038.091   |
 | Etotal =787.401    grad(E)=62.761     E(BOND)=227.214    E(ANGL)=408.606    |
 | E(IMPR)=84.298     E(VDW )=15.754     E(CDIH)=36.315     E(NOE )=15.214     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1637.205        E(kin)=792.199       temperature=987.987    |
 | Etotal =845.006    grad(E)=66.003     E(BOND)=276.649    E(ANGL)=411.388    |
 | E(IMPR)=76.222     E(VDW )=16.655     E(CDIH)=49.827     E(NOE )=14.265     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1596.931        E(kin)=797.771       temperature=994.936    |
 | Etotal =799.160    grad(E)=64.189     E(BOND)=241.758    E(ANGL)=424.089    |
 | E(IMPR)=80.334     E(VDW )=17.231     E(CDIH)=30.333     E(NOE )=5.415      |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1601.642        E(kin)=804.678       temperature=1003.550   |
 | Etotal =796.963    grad(E)=65.435     E(BOND)=269.611    E(ANGL)=372.865    |
 | E(IMPR)=89.144     E(VDW )=15.439     E(CDIH)=38.894     E(NOE )=11.011     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1601.984        E(kin)=792.763       temperature=988.690    |
 | Etotal =809.221    grad(E)=65.762     E(BOND)=261.705    E(ANGL)=403.756    |
 | E(IMPR)=63.655     E(VDW )=15.436     E(CDIH)=47.987     E(NOE )=16.682     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1630.123        E(kin)=819.866       temperature=1022.492   |
 | Etotal =810.257    grad(E)=64.192     E(BOND)=268.285    E(ANGL)=376.972    |
 | E(IMPR)=85.865     E(VDW )=14.289     E(CDIH)=46.282     E(NOE )=18.563     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1589.698        E(kin)=785.126       temperature=979.166    |
 | Etotal =804.572    grad(E)=66.368     E(BOND)=269.912    E(ANGL)=361.137    |
 | E(IMPR)=108.093    E(VDW )=14.250     E(CDIH)=35.390     E(NOE )=15.789     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1617.723        E(kin)=813.379       temperature=1014.401   |
 | Etotal =804.344    grad(E)=66.429     E(BOND)=244.076    E(ANGL)=406.307    |
 | E(IMPR)=90.815     E(VDW )=13.719     E(CDIH)=29.546     E(NOE )=19.881     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1576.657        E(kin)=794.325       temperature=990.639    |
 | Etotal =782.331    grad(E)=62.020     E(BOND)=248.542    E(ANGL)=367.902    |
 | E(IMPR)=98.411     E(VDW )=12.905     E(CDIH)=34.774     E(NOE )=19.797     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1596.724        E(kin)=807.569       temperature=1007.155   |
 | Etotal =789.156    grad(E)=63.149     E(BOND)=279.943    E(ANGL)=363.150    |
 | E(IMPR)=71.626     E(VDW )=13.661     E(CDIH)=40.747     E(NOE )=20.029     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1608.161        E(kin)=829.298       temperature=1034.255   |
 | Etotal =778.863    grad(E)=63.313     E(BOND)=256.179    E(ANGL)=371.334    |
 | E(IMPR)=89.492     E(VDW )=13.979     E(CDIH)=28.492     E(NOE )=19.387     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1616.551        E(kin)=810.177       temperature=1010.408   |
 | Etotal =806.374    grad(E)=61.189     E(BOND)=234.627    E(ANGL)=398.184    |
 | E(IMPR)=98.932     E(VDW )=13.345     E(CDIH)=37.472     E(NOE )=23.814     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1611.737        E(kin)=789.473       temperature=984.587    |
 | Etotal =822.264    grad(E)=66.172     E(BOND)=286.115    E(ANGL)=376.804    |
 | E(IMPR)=81.967     E(VDW )=14.033     E(CDIH)=38.123     E(NOE )=25.222     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1631.584        E(kin)=775.297       temperature=966.907    |
 | Etotal =856.287    grad(E)=67.581     E(BOND)=272.802    E(ANGL)=429.155    |
 | E(IMPR)=88.329     E(VDW )=14.455     E(CDIH)=35.814     E(NOE )=15.732     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1631.733        E(kin)=778.500       temperature=970.902    |
 | Etotal =853.233    grad(E)=66.924     E(BOND)=293.339    E(ANGL)=391.274    |
 | E(IMPR)=79.209     E(VDW )=14.723     E(CDIH)=36.513     E(NOE )=38.176     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1640.897        E(kin)=806.452       temperature=1005.763   |
 | Etotal =834.444    grad(E)=66.499     E(BOND)=274.747    E(ANGL)=399.122    |
 | E(IMPR)=87.443     E(VDW )=13.867     E(CDIH)=32.990     E(NOE )=26.275     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1627.594        E(kin)=793.655       temperature=989.803    |
 | Etotal =833.939    grad(E)=67.229     E(BOND)=280.061    E(ANGL)=410.647    |
 | E(IMPR)=78.044     E(VDW )=13.943     E(CDIH)=25.412     E(NOE )=25.833     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1602.355        E(kin)=789.463       temperature=984.575    |
 | Etotal =812.892    grad(E)=65.797     E(BOND)=246.244    E(ANGL)=428.650    |
 | E(IMPR)=73.041     E(VDW )=14.088     E(CDIH)=31.496     E(NOE )=19.372     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1589.312        E(kin)=828.834       temperature=1033.676   |
 | Etotal =760.478    grad(E)=62.480     E(BOND)=269.776    E(ANGL)=369.566    |
 | E(IMPR)=64.350     E(VDW )=14.726     E(CDIH)=27.215     E(NOE )=14.844     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1595.845        E(kin)=834.289       temperature=1040.479   |
 | Etotal =761.556    grad(E)=64.525     E(BOND)=266.831    E(ANGL)=364.337    |
 | E(IMPR)=74.740     E(VDW )=15.957     E(CDIH)=26.358     E(NOE )=13.334     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1587.363        E(kin)=786.668       temperature=981.089    |
 | Etotal =800.695    grad(E)=66.228     E(BOND)=263.076    E(ANGL)=399.451    |
 | E(IMPR)=81.196     E(VDW )=15.516     E(CDIH)=28.938     E(NOE )=12.518     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1603.409        E(kin)=820.299       temperature=1023.031   |
 | Etotal =783.110    grad(E)=65.328     E(BOND)=255.201    E(ANGL)=385.287    |
 | E(IMPR)=80.191     E(VDW )=15.374     E(CDIH)=22.465     E(NOE )=24.590     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1593.121        E(kin)=782.322       temperature=975.669    |
 | Etotal =810.799    grad(E)=64.440     E(BOND)=264.388    E(ANGL)=375.170    |
 | E(IMPR)=107.140    E(VDW )=16.690     E(CDIH)=26.525     E(NOE )=20.886     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1600.039        E(kin)=788.302       temperature=983.127    |
 | Etotal =811.736    grad(E)=65.991     E(BOND)=273.285    E(ANGL)=372.387    |
 | E(IMPR)=102.819    E(VDW )=16.838     E(CDIH)=25.273     E(NOE )=21.136     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1621.637        E(kin)=780.764       temperature=973.726    |
 | Etotal =840.872    grad(E)=65.539     E(BOND)=296.209    E(ANGL)=385.609    |
 | E(IMPR)=85.652     E(VDW )=16.074     E(CDIH)=31.752     E(NOE )=25.577     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1605.405        E(kin)=785.869       temperature=980.092    |
 | Etotal =819.536    grad(E)=68.053     E(BOND)=273.659    E(ANGL)=412.137    |
 | E(IMPR)=74.915     E(VDW )=14.829     E(CDIH)=26.684     E(NOE )=17.312     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1589.100        E(kin)=771.789       temperature=962.532    |
 | Etotal =817.312    grad(E)=64.182     E(BOND)=254.504    E(ANGL)=425.139    |
 | E(IMPR)=74.892     E(VDW )=15.742     E(CDIH)=22.280     E(NOE )=24.756     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1594.489        E(kin)=805.423       temperature=1004.479   |
 | Etotal =789.066    grad(E)=64.230     E(BOND)=280.997    E(ANGL)=370.908    |
 | E(IMPR)=81.313     E(VDW )=16.145     E(CDIH)=29.246     E(NOE )=10.457     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1594.058        E(kin)=787.840       temperature=982.550    |
 | Etotal =806.219    grad(E)=63.949     E(BOND)=251.402    E(ANGL)=415.914    |
 | E(IMPR)=76.242     E(VDW )=16.461     E(CDIH)=28.267     E(NOE )=17.933     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1591.514        E(kin)=805.070       temperature=1004.039   |
 | Etotal =786.444    grad(E)=66.546     E(BOND)=305.365    E(ANGL)=352.347    |
 | E(IMPR)=69.230     E(VDW )=16.717     E(CDIH)=23.729     E(NOE )=19.056     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1615.924        E(kin)=809.849       temperature=1009.999   |
 | Etotal =806.074    grad(E)=64.848     E(BOND)=256.605    E(ANGL)=416.115    |
 | E(IMPR)=74.059     E(VDW )=17.862     E(CDIH)=28.624     E(NOE )=12.810     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1602.604        E(kin)=828.050       temperature=1032.698   |
 | Etotal =774.554    grad(E)=63.984     E(BOND)=255.555    E(ANGL)=385.779    |
 | E(IMPR)=73.306     E(VDW )=17.596     E(CDIH)=27.528     E(NOE )=14.791     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1608.164        E(kin)=758.616       temperature=946.104    |
 | Etotal =849.548    grad(E)=68.639     E(BOND)=305.008    E(ANGL)=413.211    |
 | E(IMPR)=68.375     E(VDW )=18.477     E(CDIH)=28.630     E(NOE )=15.848     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1620.784        E(kin)=799.963       temperature=997.670    |
 | Etotal =820.821    grad(E)=66.498     E(BOND)=292.492    E(ANGL)=382.687    |
 | E(IMPR)=77.086     E(VDW )=18.743     E(CDIH)=32.465     E(NOE )=17.348     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1613.401        E(kin)=821.549       temperature=1024.590   |
 | Etotal =791.852    grad(E)=64.767     E(BOND)=276.513    E(ANGL)=367.602    |
 | E(IMPR)=77.584     E(VDW )=20.344     E(CDIH)=25.542     E(NOE )=24.268     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1614.408        E(kin)=816.869       temperature=1018.754   |
 | Etotal =797.538    grad(E)=68.421     E(BOND)=300.141    E(ANGL)=362.923    |
 | E(IMPR)=68.881     E(VDW )=20.795     E(CDIH)=27.702     E(NOE )=17.095     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1607.316        E(kin)=801.795       temperature=999.955    |
 | Etotal =805.521    grad(E)=68.266     E(BOND)=292.315    E(ANGL)=364.471    |
 | E(IMPR)=82.697     E(VDW )=19.570     E(CDIH)=26.665     E(NOE )=19.803     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1634.512        E(kin)=795.545       temperature=992.160    |
 | Etotal =838.967    grad(E)=64.340     E(BOND)=271.257    E(ANGL)=406.614    |
 | E(IMPR)=93.514     E(VDW )=19.903     E(CDIH)=27.163     E(NOE )=20.515     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1633.128        E(kin)=801.210       temperature=999.224    |
 | Etotal =831.918    grad(E)=67.081     E(BOND)=271.999    E(ANGL)=413.018    |
 | E(IMPR)=88.136     E(VDW )=19.746     E(CDIH)=25.193     E(NOE )=13.826     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1610.754        E(kin)=826.529       temperature=1030.801   |
 | Etotal =784.225    grad(E)=65.570     E(BOND)=274.157    E(ANGL)=375.764    |
 | E(IMPR)=63.677     E(VDW )=21.620     E(CDIH)=32.571     E(NOE )=16.435     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1634.102        E(kin)=797.034       temperature=994.016    |
 | Etotal =837.068    grad(E)=67.193     E(BOND)=287.341    E(ANGL)=369.904    |
 | E(IMPR)=90.111     E(VDW )=23.097     E(CDIH)=42.687     E(NOE )=23.928     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1646.487        E(kin)=824.560       temperature=1028.345   |
 | Etotal =821.928    grad(E)=66.164     E(BOND)=263.872    E(ANGL)=390.420    |
 | E(IMPR)=83.924     E(VDW )=23.442     E(CDIH)=45.902     E(NOE )=14.368     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1641.687        E(kin)=819.981       temperature=1022.635   |
 | Etotal =821.707    grad(E)=65.332     E(BOND)=263.406    E(ANGL)=393.692    |
 | E(IMPR)=94.019     E(VDW )=24.129     E(CDIH)=37.028     E(NOE )=9.433      |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1649.775        E(kin)=823.763       temperature=1027.351   |
 | Etotal =826.013    grad(E)=65.565     E(BOND)=258.424    E(ANGL)=417.288    |
 | E(IMPR)=74.777     E(VDW )=22.014     E(CDIH)=41.589     E(NOE )=11.921     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1608.831        E(kin)=806.643       temperature=1006.001   |
 | Etotal =802.188    grad(E)=63.360     E(BOND)=262.607    E(ANGL)=376.653    |
 | E(IMPR)=92.287     E(VDW )=19.699     E(CDIH)=29.740     E(NOE )=21.201     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1618.403        E(kin)=780.955       temperature=973.964    |
 | Etotal =837.448    grad(E)=66.753     E(BOND)=287.674    E(ANGL)=402.449    |
 | E(IMPR)=76.707     E(VDW )=19.509     E(CDIH)=35.201     E(NOE )=15.907     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1614.545        E(kin)=798.256       temperature=995.541    |
 | Etotal =816.289    grad(E)=64.950     E(BOND)=262.362    E(ANGL)=399.214    |
 | E(IMPR)=88.413     E(VDW )=18.930     E(CDIH)=26.977     E(NOE )=20.392     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1643.387        E(kin)=807.190       temperature=1006.683   |
 | Etotal =836.197    grad(E)=68.084     E(BOND)=290.433    E(ANGL)=403.127    |
 | E(IMPR)=72.245     E(VDW )=20.287     E(CDIH)=32.030     E(NOE )=18.074     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1614.479        E(kin)=815.017       temperature=1016.444   |
 | Etotal =799.462    grad(E)=65.894     E(BOND)=276.587    E(ANGL)=373.808    |
 | E(IMPR)=81.142     E(VDW )=20.060     E(CDIH)=24.564     E(NOE )=23.300     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1628.573        E(kin)=823.438       temperature=1026.946   |
 | Etotal =805.136    grad(E)=67.864     E(BOND)=271.520    E(ANGL)=396.819    |
 | E(IMPR)=69.123     E(VDW )=22.259     E(CDIH)=28.463     E(NOE )=16.951     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1640.991        E(kin)=812.130       temperature=1012.844   |
 | Etotal =828.860    grad(E)=68.521     E(BOND)=297.238    E(ANGL)=393.338    |
 | E(IMPR)=67.460     E(VDW )=22.518     E(CDIH)=29.553     E(NOE )=18.754     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1611.486        E(kin)=755.493       temperature=942.209    |
 | Etotal =855.993    grad(E)=71.626     E(BOND)=333.111    E(ANGL)=378.210    |
 | E(IMPR)=75.409     E(VDW )=23.326     E(CDIH)=25.648     E(NOE )=20.289     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1612.056        E(kin)=794.947       temperature=991.415    |
 | Etotal =817.108    grad(E)=66.939     E(BOND)=242.205    E(ANGL)=417.528    |
 | E(IMPR)=78.043     E(VDW )=25.255     E(CDIH)=35.380     E(NOE )=18.696     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1620.407        E(kin)=828.778       temperature=1033.606   |
 | Etotal =791.629    grad(E)=67.687     E(BOND)=292.293    E(ANGL)=354.806    |
 | E(IMPR)=70.625     E(VDW )=25.397     E(CDIH)=31.549     E(NOE )=16.959     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1628.126        E(kin)=810.040       temperature=1010.237   |
 | Etotal =818.086    grad(E)=68.042     E(BOND)=273.728    E(ANGL)=362.937    |
 | E(IMPR)=99.478     E(VDW )=23.861     E(CDIH)=36.624     E(NOE )=21.458     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1627.928        E(kin)=795.061       temperature=991.556    |
 | Etotal =832.867    grad(E)=67.016     E(BOND)=308.151    E(ANGL)=370.512    |
 | E(IMPR)=73.603     E(VDW )=25.348     E(CDIH)=33.087     E(NOE )=22.167     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1628.895        E(kin)=820.067       temperature=1022.742   |
 | Etotal =808.828    grad(E)=67.882     E(BOND)=257.624    E(ANGL)=372.579    |
 | E(IMPR)=92.082     E(VDW )=28.085     E(CDIH)=39.448     E(NOE )=19.010     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1626.279        E(kin)=789.191       temperature=984.235    |
 | Etotal =837.089    grad(E)=67.521     E(BOND)=297.976    E(ANGL)=365.729    |
 | E(IMPR)=82.247     E(VDW )=29.089     E(CDIH)=46.787     E(NOE )=15.262     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1631.299        E(kin)=826.702       temperature=1031.017   |
 | Etotal =804.597    grad(E)=67.507     E(BOND)=268.190    E(ANGL)=380.648    |
 | E(IMPR)=87.112     E(VDW )=28.273     E(CDIH)=31.321     E(NOE )=9.053      |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1611.652        E(kin)=771.081       temperature=961.650    |
 | Etotal =840.571    grad(E)=67.328     E(BOND)=278.112    E(ANGL)=387.972    |
 | E(IMPR)=91.945     E(VDW )=26.159     E(CDIH)=27.086     E(NOE )=29.296     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1608.351        E(kin)=810.459       temperature=1010.760   |
 | Etotal =797.892    grad(E)=67.224     E(BOND)=274.983    E(ANGL)=360.202    |
 | E(IMPR)=99.977     E(VDW )=25.829     E(CDIH)=26.926     E(NOE )=9.975      |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1600.344        E(kin)=848.044       temperature=1057.634   |
 | Etotal =752.300    grad(E)=63.053     E(BOND)=241.112    E(ANGL)=362.036    |
 | E(IMPR)=66.949     E(VDW )=26.084     E(CDIH)=31.884     E(NOE )=24.234     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1612.834        E(kin)=805.500       temperature=1004.575   |
 | Etotal =807.333    grad(E)=69.871     E(BOND)=315.031    E(ANGL)=340.207    |
 | E(IMPR)=81.620     E(VDW )=24.112     E(CDIH)=27.256     E(NOE )=19.108     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1592.727        E(kin)=759.304       temperature=946.962    |
 | Etotal =833.423    grad(E)=69.128     E(BOND)=289.057    E(ANGL)=407.846    |
 | E(IMPR)=72.125     E(VDW )=23.742     E(CDIH)=21.356     E(NOE )=19.297     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1610.474        E(kin)=800.169       temperature=997.926    |
 | Etotal =810.305    grad(E)=68.033     E(BOND)=257.187    E(ANGL)=393.767    |
 | E(IMPR)=90.726     E(VDW )=26.039     E(CDIH)=20.752     E(NOE )=21.835     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1624.543        E(kin)=764.218       temperature=953.090    |
 | Etotal =860.325    grad(E)=69.556     E(BOND)=299.837    E(ANGL)=388.488    |
 | E(IMPR)=95.451     E(VDW )=27.741     E(CDIH)=35.471     E(NOE )=13.337     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1632.694        E(kin)=784.751       temperature=978.698    |
 | Etotal =847.943    grad(E)=67.894     E(BOND)=299.262    E(ANGL)=381.816    |
 | E(IMPR)=83.779     E(VDW )=27.712     E(CDIH)=33.079     E(NOE )=22.295     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1604.899        E(kin)=749.961       temperature=935.310    |
 | Etotal =854.938    grad(E)=69.210     E(BOND)=328.020    E(ANGL)=381.356    |
 | E(IMPR)=76.975     E(VDW )=27.089     E(CDIH)=27.363     E(NOE )=14.136     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1622.848        E(kin)=784.043       temperature=977.815    |
 | Etotal =838.805    grad(E)=69.194     E(BOND)=277.415    E(ANGL)=425.298    |
 | E(IMPR)=65.414     E(VDW )=24.947     E(CDIH)=31.699     E(NOE )=14.033     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1614.383        E(kin)=789.175       temperature=984.216    |
 | Etotal =825.208    grad(E)=66.076     E(BOND)=257.754    E(ANGL)=409.493    |
 | E(IMPR)=88.519     E(VDW )=23.085     E(CDIH)=27.040     E(NOE )=19.317     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1618.699        E(kin)=774.722       temperature=966.191    |
 | Etotal =843.977    grad(E)=70.171     E(BOND)=304.090    E(ANGL)=386.040    |
 | E(IMPR)=88.631     E(VDW )=22.969     E(CDIH)=21.245     E(NOE )=21.002     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1564.418        E(kin)=807.273       temperature=1006.786   |
 | Etotal =757.145    grad(E)=65.026     E(BOND)=280.113    E(ANGL)=346.843    |
 | E(IMPR)=70.196     E(VDW )=20.416     E(CDIH)=26.564     E(NOE )=13.013     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1612.708        E(kin)=805.027       temperature=1003.986   |
 | Etotal =807.680    grad(E)=67.278     E(BOND)=302.325    E(ANGL)=340.051    |
 | E(IMPR)=82.300     E(VDW )=21.730     E(CDIH)=43.922     E(NOE )=17.353     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1603.077        E(kin)=762.350       temperature=950.761    |
 | Etotal =840.727    grad(E)=68.713     E(BOND)=288.174    E(ANGL)=392.927    |
 | E(IMPR)=80.163     E(VDW )=23.734     E(CDIH)=36.250     E(NOE )=19.479     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1624.497        E(kin)=765.414       temperature=954.581    |
 | Etotal =859.083    grad(E)=69.818     E(BOND)=317.727    E(ANGL)=372.315    |
 | E(IMPR)=79.960     E(VDW )=24.419     E(CDIH)=42.841     E(NOE )=21.821     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1644.405        E(kin)=871.147       temperature=1086.446   |
 | Etotal =773.259    grad(E)=63.379     E(BOND)=247.244    E(ANGL)=382.118    |
 | E(IMPR)=56.101     E(VDW )=24.201     E(CDIH)=40.813     E(NOE )=22.782     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1644.093        E(kin)=792.908       temperature=988.870    |
 | Etotal =851.186    grad(E)=67.584     E(BOND)=254.973    E(ANGL)=433.641    |
 | E(IMPR)=75.625     E(VDW )=24.974     E(CDIH)=29.154     E(NOE )=32.818     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1647.644        E(kin)=782.908       temperature=976.400    |
 | Etotal =864.736    grad(E)=72.423     E(BOND)=321.541    E(ANGL)=381.968    |
 | E(IMPR)=83.815     E(VDW )=25.323     E(CDIH)=28.708     E(NOE )=23.381     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1633.876        E(kin)=841.901       temperature=1049.972   |
 | Etotal =791.975    grad(E)=64.925     E(BOND)=256.591    E(ANGL)=365.086    |
 | E(IMPR)=76.784     E(VDW )=27.243     E(CDIH)=40.170     E(NOE )=26.101     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1614.569        E(kin)=776.187       temperature=968.018    |
 | Etotal =838.382    grad(E)=66.164     E(BOND)=281.840    E(ANGL)=406.248    |
 | E(IMPR)=74.384     E(VDW )=26.347     E(CDIH)=33.281     E(NOE )=16.281     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1597.852        E(kin)=795.718       temperature=992.376    |
 | Etotal =802.134    grad(E)=67.604     E(BOND)=259.341    E(ANGL)=397.946    |
 | E(IMPR)=72.868     E(VDW )=25.662     E(CDIH)=27.386     E(NOE )=18.930     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1608.374        E(kin)=843.673       temperature=1052.183   |
 | Etotal =764.700    grad(E)=66.503     E(BOND)=243.465    E(ANGL)=374.923    |
 | E(IMPR)=80.455     E(VDW )=24.785     E(CDIH)=26.240     E(NOE )=14.832     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1614.888        E(kin)=776.858       temperature=968.855    |
 | Etotal =838.029    grad(E)=68.064     E(BOND)=294.117    E(ANGL)=401.411    |
 | E(IMPR)=69.071     E(VDW )=24.257     E(CDIH)=29.063     E(NOE )=20.111     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1593.892        E(kin)=831.675       temperature=1037.219   |
 | Etotal =762.217    grad(E)=65.657     E(BOND)=273.837    E(ANGL)=356.341    |
 | E(IMPR)=59.706     E(VDW )=24.080     E(CDIH)=26.119     E(NOE )=22.135     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1619.838        E(kin)=773.127       temperature=964.201    |
 | Etotal =846.711    grad(E)=67.889     E(BOND)=268.784    E(ANGL)=430.967    |
 | E(IMPR)=75.706     E(VDW )=24.818     E(CDIH)=22.767     E(NOE )=23.668     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1614.950        E(kin)=808.281       temperature=1008.044   |
 | Etotal =806.668    grad(E)=66.693     E(BOND)=271.982    E(ANGL)=396.604    |
 | E(IMPR)=65.988     E(VDW )=22.046     E(CDIH)=30.336     E(NOE )=19.713     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1612.743        E(kin)=795.143       temperature=991.658    |
 | Etotal =817.600    grad(E)=67.126     E(BOND)=303.017    E(ANGL)=362.994    |
 | E(IMPR)=79.790     E(VDW )=19.937     E(CDIH)=25.602     E(NOE )=26.260     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1631.594        E(kin)=780.971       temperature=973.984    |
 | Etotal =850.623    grad(E)=67.879     E(BOND)=270.466    E(ANGL)=424.075    |
 | E(IMPR)=94.614     E(VDW )=19.553     E(CDIH)=27.009     E(NOE )=14.906     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1630.153        E(kin)=841.854       temperature=1049.914   |
 | Etotal =788.299    grad(E)=66.300     E(BOND)=257.887    E(ANGL)=370.260    |
 | E(IMPR)=96.839     E(VDW )=19.107     E(CDIH)=27.497     E(NOE )=16.709     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1597.908        E(kin)=821.502       temperature=1024.532   |
 | Etotal =776.405    grad(E)=66.853     E(BOND)=283.426    E(ANGL)=361.226    |
 | E(IMPR)=70.448     E(VDW )=17.695     E(CDIH)=22.470     E(NOE )=21.140     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1593.498        E(kin)=806.543       temperature=1005.876   |
 | Etotal =786.954    grad(E)=65.249     E(BOND)=232.195    E(ANGL)=404.358    |
 | E(IMPR)=75.439     E(VDW )=16.839     E(CDIH)=30.903     E(NOE )=27.221     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1605.580        E(kin)=794.088       temperature=990.343    |
 | Etotal =811.491    grad(E)=68.071     E(BOND)=295.899    E(ANGL)=360.727    |
 | E(IMPR)=93.090     E(VDW )=17.634     E(CDIH)=21.234     E(NOE )=22.907     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1612.377        E(kin)=756.411       temperature=943.354    |
 | Etotal =855.966    grad(E)=71.179     E(BOND)=313.423    E(ANGL)=391.481    |
 | E(IMPR)=87.593     E(VDW )=17.768     E(CDIH)=22.765     E(NOE )=22.936     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1596.937        E(kin)=811.580       temperature=1012.158   |
 | Etotal =785.357    grad(E)=68.298     E(BOND)=287.924    E(ANGL)=354.314    |
 | E(IMPR)=89.192     E(VDW )=16.923     E(CDIH)=23.678     E(NOE )=13.326     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1612.067        E(kin)=811.746       temperature=1012.365   |
 | Etotal =800.320    grad(E)=67.596     E(BOND)=270.387    E(ANGL)=386.497    |
 | E(IMPR)=80.184     E(VDW )=16.020     E(CDIH)=25.997     E(NOE )=21.236     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1596.095        E(kin)=831.697       temperature=1037.247   |
 | Etotal =764.398    grad(E)=68.136     E(BOND)=263.302    E(ANGL)=366.002    |
 | E(IMPR)=74.228     E(VDW )=15.442     E(CDIH)=19.568     E(NOE )=25.855     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1589.771        E(kin)=827.320       temperature=1031.787   |
 | Etotal =762.452    grad(E)=64.807     E(BOND)=257.255    E(ANGL)=352.891    |
 | E(IMPR)=100.098    E(VDW )=17.276     E(CDIH)=26.588     E(NOE )=8.343      |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1585.289        E(kin)=818.662       temperature=1020.990   |
 | Etotal =766.626    grad(E)=65.672     E(BOND)=252.330    E(ANGL)=378.737    |
 | E(IMPR)=64.348     E(VDW )=17.563     E(CDIH)=33.360     E(NOE )=20.290     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1608.520        E(kin)=763.712       temperature=952.459    |
 | Etotal =844.809    grad(E)=69.049     E(BOND)=282.274    E(ANGL)=398.701    |
 | E(IMPR)=89.339     E(VDW )=15.912     E(CDIH)=34.003     E(NOE )=24.579     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1604.452        E(kin)=815.665       temperature=1017.252   |
 | Etotal =788.787    grad(E)=66.569     E(BOND)=291.799    E(ANGL)=339.578    |
 | E(IMPR)=86.443     E(VDW )=15.440     E(CDIH)=29.812     E(NOE )=25.714     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1589.901        E(kin)=818.982       temperature=1021.389   |
 | Etotal =770.919    grad(E)=67.502     E(BOND)=253.202    E(ANGL)=373.566    |
 | E(IMPR)=85.573     E(VDW )=14.938     E(CDIH)=26.443     E(NOE )=17.197     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1594.105        E(kin)=827.781       temperature=1032.362   |
 | Etotal =766.324    grad(E)=63.804     E(BOND)=245.901    E(ANGL)=379.379    |
 | E(IMPR)=73.119     E(VDW )=15.595     E(CDIH)=34.490     E(NOE )=17.840     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1591.351        E(kin)=780.687       temperature=973.629    |
 | Etotal =810.664    grad(E)=69.066     E(BOND)=302.841    E(ANGL)=370.178    |
 | E(IMPR)=74.162     E(VDW )=16.658     E(CDIH)=34.236     E(NOE )=12.589     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1605.004        E(kin)=820.988       temperature=1023.891   |
 | Etotal =784.016    grad(E)=66.937     E(BOND)=263.279    E(ANGL)=362.283    |
 | E(IMPR)=94.484     E(VDW )=16.636     E(CDIH)=30.189     E(NOE )=17.146     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1614.179        E(kin)=794.527       temperature=990.890    |
 | Etotal =819.652    grad(E)=66.321     E(BOND)=303.187    E(ANGL)=377.093    |
 | E(IMPR)=81.391     E(VDW )=16.887     E(CDIH)=26.186     E(NOE )=14.907     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1625.655        E(kin)=811.345       temperature=1011.865   |
 | Etotal =814.310    grad(E)=67.711     E(BOND)=275.291    E(ANGL)=387.180    |
 | E(IMPR)=84.801     E(VDW )=18.006     E(CDIH)=30.686     E(NOE )=18.346     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1597.679        E(kin)=815.101       temperature=1016.549   |
 | Etotal =782.578    grad(E)=65.523     E(BOND)=282.483    E(ANGL)=331.043    |
 | E(IMPR)=91.101     E(VDW )=18.661     E(CDIH)=33.864     E(NOE )=25.428     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1614.140        E(kin)=737.690       temperature=920.006    |
 | Etotal =876.450    grad(E)=69.905     E(BOND)=280.503    E(ANGL)=444.509    |
 | E(IMPR)=83.001     E(VDW )=19.799     E(CDIH)=36.417     E(NOE )=12.222     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1623.598        E(kin)=784.377       temperature=978.231    |
 | Etotal =839.221    grad(E)=68.202     E(BOND)=316.434    E(ANGL)=375.635    |
 | E(IMPR)=87.152     E(VDW )=19.172     E(CDIH)=34.356     E(NOE )=6.472      |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1612.190        E(kin)=805.698       temperature=1004.822   |
 | Etotal =806.492    grad(E)=66.340     E(BOND)=260.016    E(ANGL)=374.807    |
 | E(IMPR)=111.088    E(VDW )=19.889     E(CDIH)=30.876     E(NOE )=9.817      |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1597.249        E(kin)=779.242       temperature=971.827    |
 | Etotal =818.007    grad(E)=67.018     E(BOND)=277.364    E(ANGL)=382.021    |
 | E(IMPR)=91.287     E(VDW )=19.316     E(CDIH)=31.096     E(NOE )=16.923     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1621.505        E(kin)=792.318       temperature=988.135    |
 | Etotal =829.187    grad(E)=64.131     E(BOND)=288.842    E(ANGL)=363.229    |
 | E(IMPR)=98.011     E(VDW )=21.184     E(CDIH)=49.418     E(NOE )=8.503      |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1622.144        E(kin)=747.797       temperature=932.612    |
 | Etotal =874.347    grad(E)=70.314     E(BOND)=259.970    E(ANGL)=444.396    |
 | E(IMPR)=99.934     E(VDW )=22.663     E(CDIH)=36.138     E(NOE )=11.245     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1598.972        E(kin)=800.431       temperature=998.253    |
 | Etotal =798.541    grad(E)=63.634     E(BOND)=259.909    E(ANGL)=371.066    |
 | E(IMPR)=91.659     E(VDW )=22.177     E(CDIH)=26.776     E(NOE )=26.954     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1635.565        E(kin)=803.105       temperature=1001.589   |
 | Etotal =832.460    grad(E)=66.058     E(BOND)=293.179    E(ANGL)=377.628    |
 | E(IMPR)=77.122     E(VDW )=20.404     E(CDIH)=23.296     E(NOE )=40.831     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1604.681        E(kin)=776.047       temperature=967.843    |
 | Etotal =828.634    grad(E)=67.027     E(BOND)=278.889    E(ANGL)=405.717    |
 | E(IMPR)=69.291     E(VDW )=18.318     E(CDIH)=25.519     E(NOE )=30.900     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1614.589        E(kin)=804.043       temperature=1002.758   |
 | Etotal =810.547    grad(E)=66.215     E(BOND)=277.346    E(ANGL)=376.040    |
 | E(IMPR)=75.495     E(VDW )=20.305     E(CDIH)=32.492     E(NOE )=28.868     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1608.974        E(kin)=779.426       temperature=972.057    |
 | Etotal =829.548    grad(E)=67.399     E(BOND)=279.639    E(ANGL)=366.372    |
 | E(IMPR)=101.976    E(VDW )=20.283     E(CDIH)=38.606     E(NOE )=22.672     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1641.861        E(kin)=842.040       temperature=1050.146   |
 | Etotal =799.820    grad(E)=65.383     E(BOND)=264.847    E(ANGL)=403.111    |
 | E(IMPR)=70.589     E(VDW )=18.959     E(CDIH)=32.768     E(NOE )=9.546      |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1612.407        E(kin)=835.241       temperature=1041.666   |
 | Etotal =777.166    grad(E)=63.784     E(BOND)=264.848    E(ANGL)=371.233    |
 | E(IMPR)=77.801     E(VDW )=19.947     E(CDIH)=26.208     E(NOE )=17.129     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1590.880        E(kin)=786.420       temperature=980.779    |
 | Etotal =804.460    grad(E)=65.389     E(BOND)=286.030    E(ANGL)=371.245    |
 | E(IMPR)=78.798     E(VDW )=19.439     E(CDIH)=34.836     E(NOE )=14.112     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1620.678        E(kin)=823.477       temperature=1026.995   |
 | Etotal =797.201    grad(E)=64.981     E(BOND)=250.225    E(ANGL)=390.396    |
 | E(IMPR)=80.857     E(VDW )=19.481     E(CDIH)=32.655     E(NOE )=23.587     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1614.319        E(kin)=817.889       temperature=1020.026   |
 | Etotal =796.430    grad(E)=65.731     E(BOND)=249.544    E(ANGL)=413.073    |
 | E(IMPR)=66.040     E(VDW )=19.496     E(CDIH)=29.522     E(NOE )=18.753     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1638.236        E(kin)=807.048       temperature=1006.506   |
 | Etotal =831.188    grad(E)=66.319     E(BOND)=275.968    E(ANGL)=424.645    |
 | E(IMPR)=65.642     E(VDW )=19.100     E(CDIH)=33.360     E(NOE )=12.474     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1605.677        E(kin)=818.390       temperature=1020.651   |
 | Etotal =787.287    grad(E)=63.688     E(BOND)=239.451    E(ANGL)=361.656    |
 | E(IMPR)=98.050     E(VDW )=17.080     E(CDIH)=41.765     E(NOE )=29.286     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1630.311        E(kin)=811.372       temperature=1011.898   |
 | Etotal =818.939    grad(E)=66.981     E(BOND)=291.869    E(ANGL)=394.664    |
 | E(IMPR)=60.241     E(VDW )=16.472     E(CDIH)=38.665     E(NOE )=17.029     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1622.731        E(kin)=775.240       temperature=966.836    |
 | Etotal =847.492    grad(E)=67.479     E(BOND)=278.951    E(ANGL)=414.665    |
 | E(IMPR)=80.464     E(VDW )=15.465     E(CDIH)=42.046     E(NOE )=15.900     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1607.965        E(kin)=832.532       temperature=1038.288   |
 | Etotal =775.433    grad(E)=65.589     E(BOND)=264.713    E(ANGL)=365.559    |
 | E(IMPR)=83.912     E(VDW )=14.080     E(CDIH)=34.964     E(NOE )=12.204     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1625.226        E(kin)=790.691       temperature=986.106    |
 | Etotal =834.536    grad(E)=68.911     E(BOND)=284.645    E(ANGL)=415.334    |
 | E(IMPR)=72.192     E(VDW )=12.909     E(CDIH)=33.892     E(NOE )=15.562     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1594.455        E(kin)=793.664       temperature=989.814    |
 | Etotal =800.791    grad(E)=65.233     E(BOND)=269.970    E(ANGL)=382.434    |
 | E(IMPR)=75.659     E(VDW )=14.078     E(CDIH)=33.265     E(NOE )=25.384     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1592.875        E(kin)=824.584       temperature=1028.376   |
 | Etotal =768.291    grad(E)=62.579     E(BOND)=263.430    E(ANGL)=371.104    |
 | E(IMPR)=62.572     E(VDW )=14.731     E(CDIH)=28.475     E(NOE )=27.978     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2945.405        E(kin)=772.029       temperature=962.832    |
 | Etotal =2173.375   grad(E)=150.995    E(BOND)=268.283    E(ANGL)=1087.213   |
 | E(IMPR)=757.418    E(VDW )=14.623     E(CDIH)=24.299     E(NOE )=21.539     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1823.297        E(kin)=870.348       temperature=1085.450   |
 | Etotal =952.949    grad(E)=94.184     E(BOND)=287.161    E(ANGL)=434.739    |
 | E(IMPR)=146.157    E(VDW )=14.790     E(CDIH)=44.890     E(NOE )=25.212     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1765.841        E(kin)=790.601       temperature=985.994    |
 | Etotal =975.239    grad(E)=100.728    E(BOND)=294.593    E(ANGL)=427.998    |
 | E(IMPR)=179.662    E(VDW )=14.971     E(CDIH)=34.486     E(NOE )=23.529     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1718.579        E(kin)=777.967       temperature=970.237    |
 | Etotal =940.612    grad(E)=102.912    E(BOND)=266.516    E(ANGL)=431.377    |
 | E(IMPR)=179.263    E(VDW )=13.396     E(CDIH)=25.259     E(NOE )=24.801     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1731.950        E(kin)=775.563       temperature=967.240    |
 | Etotal =956.387    grad(E)=107.545    E(BOND)=309.033    E(ANGL)=430.208    |
 | E(IMPR)=155.766    E(VDW )=13.601     E(CDIH)=27.029     E(NOE )=20.750     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1704.052        E(kin)=814.344       temperature=1015.605   |
 | Etotal =889.708    grad(E)=98.517     E(BOND)=255.438    E(ANGL)=371.418    |
 | E(IMPR)=197.351    E(VDW )=14.673     E(CDIH)=41.121     E(NOE )=9.707      |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1752.664        E(kin)=843.476       temperature=1051.937   |
 | Etotal =909.188    grad(E)=106.347    E(BOND)=262.999    E(ANGL)=446.024    |
 | E(IMPR)=119.902    E(VDW )=14.768     E(CDIH)=49.802     E(NOE )=15.693     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1738.276        E(kin)=780.070       temperature=972.860    |
 | Etotal =958.206    grad(E)=100.678    E(BOND)=316.067    E(ANGL)=395.284    |
 | E(IMPR)=171.089    E(VDW )=15.086     E(CDIH)=43.829     E(NOE )=16.851     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1710.393        E(kin)=785.490       temperature=979.619    |
 | Etotal =924.903    grad(E)=100.243    E(BOND)=324.312    E(ANGL)=440.527    |
 | E(IMPR)=95.929     E(VDW )=14.851     E(CDIH)=40.649     E(NOE )=8.635      |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1732.800        E(kin)=852.525       temperature=1063.222   |
 | Etotal =880.276    grad(E)=97.837     E(BOND)=273.568    E(ANGL)=416.651    |
 | E(IMPR)=120.979    E(VDW )=14.979     E(CDIH)=43.121     E(NOE )=10.978     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1743.569        E(kin)=761.436       temperature=949.621    |
 | Etotal =982.133    grad(E)=109.285    E(BOND)=333.920    E(ANGL)=418.354    |
 | E(IMPR)=164.493    E(VDW )=15.223     E(CDIH)=42.085     E(NOE )=8.058      |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1744.456        E(kin)=835.264       temperature=1041.695   |
 | Etotal =909.192    grad(E)=103.845    E(BOND)=290.840    E(ANGL)=403.654    |
 | E(IMPR)=149.171    E(VDW )=17.780     E(CDIH)=38.898     E(NOE )=8.849      |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1746.990        E(kin)=780.609       temperature=973.532    |
 | Etotal =966.381    grad(E)=105.521    E(BOND)=308.192    E(ANGL)=436.378    |
 | E(IMPR)=140.593    E(VDW )=18.036     E(CDIH)=48.325     E(NOE )=14.858     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1739.887        E(kin)=812.601       temperature=1013.432   |
 | Etotal =927.285    grad(E)=105.898    E(BOND)=279.581    E(ANGL)=424.742    |
 | E(IMPR)=149.899    E(VDW )=16.871     E(CDIH)=41.446     E(NOE )=14.746     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1706.289        E(kin)=839.044       temperature=1046.410   |
 | Etotal =867.245    grad(E)=100.327    E(BOND)=292.152    E(ANGL)=396.137    |
 | E(IMPR)=111.062    E(VDW )=16.790     E(CDIH)=34.451     E(NOE )=16.653     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1736.348        E(kin)=756.515       temperature=943.483    |
 | Etotal =979.834    grad(E)=107.228    E(BOND)=340.080    E(ANGL)=422.210    |
 | E(IMPR)=157.022    E(VDW )=16.159     E(CDIH)=30.749     E(NOE )=13.614     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1721.180        E(kin)=752.613       temperature=938.618    |
 | Etotal =968.567    grad(E)=104.667    E(BOND)=330.711    E(ANGL)=459.788    |
 | E(IMPR)=102.813    E(VDW )=16.709     E(CDIH)=39.975     E(NOE )=18.571     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1711.797        E(kin)=764.386       temperature=953.300    |
 | Etotal =947.411    grad(E)=102.105    E(BOND)=286.839    E(ANGL)=432.824    |
 | E(IMPR)=162.728    E(VDW )=17.014     E(CDIH)=35.038     E(NOE )=12.969     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1727.160        E(kin)=818.145       temperature=1020.346   |
 | Etotal =909.014    grad(E)=99.149     E(BOND)=260.294    E(ANGL)=467.007    |
 | E(IMPR)=112.515    E(VDW )=15.581     E(CDIH)=35.017     E(NOE )=18.601     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1695.456        E(kin)=826.055       temperature=1030.211   |
 | Etotal =869.400    grad(E)=95.495     E(BOND)=289.053    E(ANGL)=417.381    |
 | E(IMPR)=94.344     E(VDW )=15.863     E(CDIH)=31.060     E(NOE )=21.699     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1730.080        E(kin)=738.494       temperature=921.009    |
 | Etotal =991.586    grad(E)=105.072    E(BOND)=350.569    E(ANGL)=429.786    |
 | E(IMPR)=145.357    E(VDW )=16.864     E(CDIH)=26.448     E(NOE )=22.561     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1718.466        E(kin)=777.284       temperature=969.386    |
 | Etotal =941.182    grad(E)=97.747     E(BOND)=364.197    E(ANGL)=387.384    |
 | E(IMPR)=110.936    E(VDW )=16.974     E(CDIH)=32.733     E(NOE )=28.957     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1736.965        E(kin)=835.508       temperature=1042.000   |
 | Etotal =901.457    grad(E)=99.360     E(BOND)=292.176    E(ANGL)=427.091    |
 | E(IMPR)=114.947    E(VDW )=16.642     E(CDIH)=29.536     E(NOE )=21.065     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1735.997        E(kin)=795.896       temperature=992.598    |
 | Etotal =940.101    grad(E)=103.240    E(BOND)=311.809    E(ANGL)=436.324    |
 | E(IMPR)=122.585    E(VDW )=17.344     E(CDIH)=34.429     E(NOE )=17.611     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1717.825        E(kin)=840.918       temperature=1048.746   |
 | Etotal =876.907    grad(E)=96.959     E(BOND)=299.825    E(ANGL)=390.913    |
 | E(IMPR)=118.089    E(VDW )=17.284     E(CDIH)=36.603     E(NOE )=14.192     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1732.573        E(kin)=755.003       temperature=941.599    |
 | Etotal =977.569    grad(E)=101.866    E(BOND)=340.631    E(ANGL)=437.794    |
 | E(IMPR)=133.653    E(VDW )=16.819     E(CDIH)=33.116     E(NOE )=15.557     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1708.659        E(kin)=801.540       temperature=999.636    |
 | Etotal =907.119    grad(E)=98.626     E(BOND)=300.839    E(ANGL)=427.385    |
 | E(IMPR)=119.585    E(VDW )=17.186     E(CDIH)=28.265     E(NOE )=13.859     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1688.688        E(kin)=848.676       temperature=1058.421   |
 | Etotal =840.012    grad(E)=93.161     E(BOND)=278.873    E(ANGL)=395.554    |
 | E(IMPR)=100.752    E(VDW )=18.098     E(CDIH)=30.648     E(NOE )=16.087     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1711.830        E(kin)=818.110       temperature=1020.302   |
 | Etotal =893.720    grad(E)=95.334     E(BOND)=312.345    E(ANGL)=401.230    |
 | E(IMPR)=107.952    E(VDW )=20.485     E(CDIH)=30.095     E(NOE )=21.613     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1711.243        E(kin)=768.988       temperature=959.039    |
 | Etotal =942.255    grad(E)=98.971     E(BOND)=330.543    E(ANGL)=433.957    |
 | E(IMPR)=112.385    E(VDW )=18.856     E(CDIH)=30.099     E(NOE )=16.415     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1714.087        E(kin)=784.580       temperature=978.484    |
 | Etotal =929.508    grad(E)=101.346    E(BOND)=306.751    E(ANGL)=414.677    |
 | E(IMPR)=134.410    E(VDW )=17.998     E(CDIH)=27.042     E(NOE )=28.631     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1730.296        E(kin)=844.054       temperature=1052.658   |
 | Etotal =886.242    grad(E)=98.184     E(BOND)=277.404    E(ANGL)=449.328    |
 | E(IMPR)=97.437     E(VDW )=16.661     E(CDIH)=32.811     E(NOE )=12.602     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1714.234        E(kin)=814.680       temperature=1016.023   |
 | Etotal =899.554    grad(E)=98.446     E(BOND)=299.738    E(ANGL)=406.278    |
 | E(IMPR)=128.381    E(VDW )=16.992     E(CDIH)=34.103     E(NOE )=14.062     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1703.730        E(kin)=791.298       temperature=986.864    |
 | Etotal =912.431    grad(E)=97.887     E(BOND)=344.609    E(ANGL)=389.104    |
 | E(IMPR)=115.861    E(VDW )=15.920     E(CDIH)=28.740     E(NOE )=18.197     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1731.930        E(kin)=783.502       temperature=977.140    |
 | Etotal =948.428    grad(E)=101.756    E(BOND)=316.301    E(ANGL)=437.510    |
 | E(IMPR)=131.704    E(VDW )=15.607     E(CDIH)=28.521     E(NOE )=18.786     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1708.873        E(kin)=816.417       temperature=1018.190   |
 | Etotal =892.456    grad(E)=98.087     E(BOND)=319.838    E(ANGL)=387.717    |
 | E(IMPR)=111.364    E(VDW )=15.553     E(CDIH)=29.147     E(NOE )=28.837     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1703.141        E(kin)=833.698       temperature=1039.743   |
 | Etotal =869.442    grad(E)=93.541     E(BOND)=275.830    E(ANGL)=434.455    |
 | E(IMPR)=87.687     E(VDW )=16.753     E(CDIH)=33.415     E(NOE )=21.302     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1721.600        E(kin)=809.920       temperature=1010.087   |
 | Etotal =911.680    grad(E)=98.640     E(BOND)=302.070    E(ANGL)=417.069    |
 | E(IMPR)=126.974    E(VDW )=16.651     E(CDIH)=33.849     E(NOE )=15.067     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1730.845        E(kin)=774.656       temperature=966.108    |
 | Etotal =956.188    grad(E)=102.216    E(BOND)=346.931    E(ANGL)=425.673    |
 | E(IMPR)=115.107    E(VDW )=17.595     E(CDIH)=36.716     E(NOE )=14.167     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1715.575        E(kin)=800.512       temperature=998.355    |
 | Etotal =915.063    grad(E)=96.904     E(BOND)=318.567    E(ANGL)=442.081    |
 | E(IMPR)=92.051     E(VDW )=17.257     E(CDIH)=35.372     E(NOE )=9.735      |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1712.677        E(kin)=826.290       temperature=1030.504   |
 | Etotal =886.386    grad(E)=98.851     E(BOND)=292.800    E(ANGL)=422.821    |
 | E(IMPR)=114.116    E(VDW )=16.748     E(CDIH)=30.605     E(NOE )=9.297      |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1709.295        E(kin)=830.935       temperature=1036.296   |
 | Etotal =878.361    grad(E)=93.338     E(BOND)=285.106    E(ANGL)=419.906    |
 | E(IMPR)=102.291    E(VDW )=16.077     E(CDIH)=32.722     E(NOE )=22.259     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1706.059        E(kin)=788.875       temperature=983.841    |
 | Etotal =917.184    grad(E)=96.398     E(BOND)=324.009    E(ANGL)=418.347    |
 | E(IMPR)=113.962    E(VDW )=15.591     E(CDIH)=29.887     E(NOE )=15.388     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1701.167        E(kin)=827.953       temperature=1032.577   |
 | Etotal =873.214    grad(E)=97.444     E(BOND)=276.682    E(ANGL)=432.929    |
 | E(IMPR)=103.641    E(VDW )=15.413     E(CDIH)=26.508     E(NOE )=18.040     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1704.191        E(kin)=808.669       temperature=1008.527   |
 | Etotal =895.522    grad(E)=99.016     E(BOND)=274.828    E(ANGL)=450.608    |
 | E(IMPR)=112.904    E(VDW )=15.055     E(CDIH)=23.105     E(NOE )=19.023     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1704.647        E(kin)=846.059       temperature=1055.158   |
 | Etotal =858.588    grad(E)=94.386     E(BOND)=303.646    E(ANGL)=372.815    |
 | E(IMPR)=116.676    E(VDW )=16.753     E(CDIH)=26.904     E(NOE )=21.794     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1722.367        E(kin)=856.228       temperature=1067.840   |
 | Etotal =866.140    grad(E)=92.333     E(BOND)=262.245    E(ANGL)=419.988    |
 | E(IMPR)=120.839    E(VDW )=16.733     E(CDIH)=27.854     E(NOE )=18.479     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1701.421        E(kin)=741.448       temperature=924.694    |
 | Etotal =959.972    grad(E)=98.841     E(BOND)=308.380    E(ANGL)=462.599    |
 | E(IMPR)=129.260    E(VDW )=16.387     E(CDIH)=23.109     E(NOE )=20.238     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1699.328        E(kin)=810.111       temperature=1010.326   |
 | Etotal =889.217    grad(E)=97.970     E(BOND)=310.251    E(ANGL)=419.887    |
 | E(IMPR)=96.976     E(VDW )=15.428     E(CDIH)=24.659     E(NOE )=22.016     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1689.946        E(kin)=834.788       temperature=1041.101   |
 | Etotal =855.158    grad(E)=97.557     E(BOND)=293.355    E(ANGL)=389.667    |
 | E(IMPR)=120.136    E(VDW )=16.753     E(CDIH)=24.202     E(NOE )=11.046     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1693.860        E(kin)=776.599       temperature=968.532    |
 | Etotal =917.261    grad(E)=100.206    E(BOND)=304.037    E(ANGL)=423.300    |
 | E(IMPR)=124.351    E(VDW )=19.354     E(CDIH)=29.927     E(NOE )=16.291     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1720.413        E(kin)=790.851       temperature=986.305    |
 | Etotal =929.562    grad(E)=98.126     E(BOND)=286.319    E(ANGL)=436.620    |
 | E(IMPR)=125.576    E(VDW )=21.322     E(CDIH)=30.246     E(NOE )=29.479     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1721.073        E(kin)=796.020       temperature=992.752    |
 | Etotal =925.053    grad(E)=100.037    E(BOND)=272.748    E(ANGL)=452.215    |
 | E(IMPR)=134.360    E(VDW )=22.378     E(CDIH)=30.312     E(NOE )=13.041     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1740.741        E(kin)=777.966       temperature=970.237    |
 | Etotal =962.775    grad(E)=102.708    E(BOND)=297.731    E(ANGL)=459.709    |
 | E(IMPR)=127.243    E(VDW )=22.743     E(CDIH)=36.105     E(NOE )=19.244     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1752.815        E(kin)=774.095       temperature=965.409    |
 | Etotal =978.720    grad(E)=105.153    E(BOND)=305.006    E(ANGL)=456.167    |
 | E(IMPR)=138.728    E(VDW )=24.022     E(CDIH)=33.575     E(NOE )=21.222     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1746.310        E(kin)=796.134       temperature=992.895    |
 | Etotal =950.176    grad(E)=102.653    E(BOND)=296.926    E(ANGL)=448.182    |
 | E(IMPR)=123.710    E(VDW )=25.690     E(CDIH)=34.037     E(NOE )=21.631     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1750.971        E(kin)=722.872       temperature=901.526    |
 | Etotal =1028.098   grad(E)=108.161    E(BOND)=379.744    E(ANGL)=452.831    |
 | E(IMPR)=120.935    E(VDW )=26.754     E(CDIH)=32.109     E(NOE )=15.724     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1741.905        E(kin)=799.779       temperature=997.440    |
 | Etotal =942.126    grad(E)=102.044    E(BOND)=293.914    E(ANGL)=459.962    |
 | E(IMPR)=110.234    E(VDW )=23.642     E(CDIH)=30.850     E(NOE )=23.524     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1747.717        E(kin)=819.417       temperature=1021.931   |
 | Etotal =928.300    grad(E)=104.717    E(BOND)=343.857    E(ANGL)=391.143    |
 | E(IMPR)=118.666    E(VDW )=23.684     E(CDIH)=36.504     E(NOE )=14.446     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1739.062        E(kin)=792.555       temperature=988.431    |
 | Etotal =946.507    grad(E)=104.911    E(BOND)=355.692    E(ANGL)=401.804    |
 | E(IMPR)=113.901    E(VDW )=21.944     E(CDIH)=37.452     E(NOE )=15.714     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1737.607        E(kin)=751.961       temperature=937.804    |
 | Etotal =985.646    grad(E)=106.176    E(BOND)=332.685    E(ANGL)=460.696    |
 | E(IMPR)=113.079    E(VDW )=19.778     E(CDIH)=37.557     E(NOE )=21.851     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1716.600        E(kin)=851.890       temperature=1062.430   |
 | Etotal =864.710    grad(E)=97.028     E(BOND)=282.464    E(ANGL)=386.496    |
 | E(IMPR)=129.311    E(VDW )=20.436     E(CDIH)=30.462     E(NOE )=15.541     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1709.091        E(kin)=850.557       temperature=1060.768   |
 | Etotal =858.534    grad(E)=98.652     E(BOND)=304.461    E(ANGL)=373.990    |
 | E(IMPR)=110.224    E(VDW )=21.078     E(CDIH)=31.011     E(NOE )=17.771     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1703.701        E(kin)=779.682       temperature=972.376    |
 | Etotal =924.019    grad(E)=101.746    E(BOND)=282.500    E(ANGL)=469.785    |
 | E(IMPR)=107.287    E(VDW )=19.548     E(CDIH)=32.295     E(NOE )=12.604     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1727.667        E(kin)=802.242       temperature=1000.512   |
 | Etotal =925.425    grad(E)=101.306    E(BOND)=295.739    E(ANGL)=422.182    |
 | E(IMPR)=136.292    E(VDW )=18.597     E(CDIH)=32.797     E(NOE )=19.818     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1728.873        E(kin)=778.495       temperature=970.895    |
 | Etotal =950.378    grad(E)=104.379    E(BOND)=304.660    E(ANGL)=463.895    |
 | E(IMPR)=104.237    E(VDW )=19.655     E(CDIH)=36.117     E(NOE )=21.814     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1731.104        E(kin)=774.258       temperature=965.612    |
 | Etotal =956.846    grad(E)=103.423    E(BOND)=340.696    E(ANGL)=401.597    |
 | E(IMPR)=126.134    E(VDW )=19.137     E(CDIH)=46.939     E(NOE )=22.344     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1722.664        E(kin)=800.236       temperature=998.011    |
 | Etotal =922.428    grad(E)=99.367     E(BOND)=279.673    E(ANGL)=443.859    |
 | E(IMPR)=111.460    E(VDW )=18.268     E(CDIH)=47.969     E(NOE )=21.198     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1721.969        E(kin)=839.635       temperature=1047.146   |
 | Etotal =882.334    grad(E)=95.601     E(BOND)=316.985    E(ANGL)=412.565    |
 | E(IMPR)=79.132     E(VDW )=17.360     E(CDIH)=33.692     E(NOE )=22.599     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1717.484        E(kin)=746.781       temperature=931.344    |
 | Etotal =970.703    grad(E)=102.686    E(BOND)=353.080    E(ANGL)=459.605    |
 | E(IMPR)=83.008     E(VDW )=17.701     E(CDIH)=32.180     E(NOE )=25.129     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1733.380        E(kin)=840.170       temperature=1047.813   |
 | Etotal =893.211    grad(E)=102.312    E(BOND)=270.983    E(ANGL)=435.271    |
 | E(IMPR)=114.758    E(VDW )=19.088     E(CDIH)=30.539     E(NOE )=22.571     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1711.043        E(kin)=809.252       temperature=1009.254   |
 | Etotal =901.791    grad(E)=96.975     E(BOND)=282.235    E(ANGL)=430.033    |
 | E(IMPR)=121.390    E(VDW )=18.198     E(CDIH)=31.704     E(NOE )=18.233     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1732.679        E(kin)=789.959       temperature=985.194    |
 | Etotal =942.720    grad(E)=102.156    E(BOND)=326.469    E(ANGL)=431.218    |
 | E(IMPR)=107.745    E(VDW )=18.909     E(CDIH)=33.914     E(NOE )=24.464     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1721.631        E(kin)=841.365       temperature=1049.304   |
 | Etotal =880.266    grad(E)=100.088    E(BOND)=270.021    E(ANGL)=416.802    |
 | E(IMPR)=114.574    E(VDW )=20.445     E(CDIH)=38.625     E(NOE )=19.798     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1729.942        E(kin)=794.469       temperature=990.818    |
 | Etotal =935.472    grad(E)=100.232    E(BOND)=323.582    E(ANGL)=388.509    |
 | E(IMPR)=136.490    E(VDW )=19.388     E(CDIH)=44.369     E(NOE )=23.134     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1730.226        E(kin)=755.481       temperature=942.194    |
 | Etotal =974.746    grad(E)=105.243    E(BOND)=311.626    E(ANGL)=470.605    |
 | E(IMPR)=120.315    E(VDW )=20.444     E(CDIH)=34.939     E(NOE )=16.817     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1733.458        E(kin)=755.684       temperature=942.447    |
 | Etotal =977.774    grad(E)=102.211    E(BOND)=326.609    E(ANGL)=464.955    |
 | E(IMPR)=106.141    E(VDW )=20.554     E(CDIH)=42.494     E(NOE )=17.021     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1720.301        E(kin)=830.888       temperature=1036.237   |
 | Etotal =889.413    grad(E)=97.550     E(BOND)=308.123    E(ANGL)=418.510    |
 | E(IMPR)=91.460     E(VDW )=18.742     E(CDIH)=39.124     E(NOE )=13.453     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1734.759        E(kin)=806.172       temperature=1005.413   |
 | Etotal =928.587    grad(E)=100.784    E(BOND)=294.789    E(ANGL)=436.909    |
 | E(IMPR)=125.465    E(VDW )=16.775     E(CDIH)=34.905     E(NOE )=19.744     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1699.282        E(kin)=784.232       temperature=978.051    |
 | Etotal =915.050    grad(E)=100.463    E(BOND)=290.029    E(ANGL)=446.295    |
 | E(IMPR)=113.421    E(VDW )=16.613     E(CDIH)=31.523     E(NOE )=17.171     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1729.575        E(kin)=807.277       temperature=1006.791   |
 | Etotal =922.298    grad(E)=103.781    E(BOND)=302.284    E(ANGL)=412.076    |
 | E(IMPR)=142.615    E(VDW )=15.464     E(CDIH)=38.963     E(NOE )=10.895     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1737.882        E(kin)=763.626       temperature=952.352    |
 | Etotal =974.256    grad(E)=104.585    E(BOND)=304.954    E(ANGL)=454.719    |
 | E(IMPR)=143.507    E(VDW )=16.311     E(CDIH)=33.116     E(NOE )=21.649     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1736.219        E(kin)=784.493       temperature=978.377    |
 | Etotal =951.726    grad(E)=103.461    E(BOND)=310.184    E(ANGL)=439.860    |
 | E(IMPR)=126.534    E(VDW )=15.357     E(CDIH)=32.457     E(NOE )=27.334     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1762.839        E(kin)=767.383       temperature=957.038    |
 | Etotal =995.456    grad(E)=106.913    E(BOND)=315.559    E(ANGL)=477.900    |
 | E(IMPR)=135.580    E(VDW )=15.950     E(CDIH)=29.484     E(NOE )=20.982     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1734.797        E(kin)=770.356       temperature=960.746    |
 | Etotal =964.441    grad(E)=101.712    E(BOND)=364.427    E(ANGL)=424.484    |
 | E(IMPR)=107.561    E(VDW )=16.458     E(CDIH)=31.001     E(NOE )=20.510     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1735.187        E(kin)=797.251       temperature=994.287    |
 | Etotal =937.936    grad(E)=101.423    E(BOND)=341.481    E(ANGL)=395.979    |
 | E(IMPR)=128.359    E(VDW )=16.144     E(CDIH)=33.040     E(NOE )=22.933     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1709.201        E(kin)=755.067       temperature=941.678    |
 | Etotal =954.134    grad(E)=105.564    E(BOND)=283.514    E(ANGL)=490.771    |
 | E(IMPR)=113.950    E(VDW )=14.218     E(CDIH)=27.150     E(NOE )=24.532     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1720.975        E(kin)=748.339       temperature=933.288    |
 | Etotal =972.636    grad(E)=104.747    E(BOND)=313.976    E(ANGL)=477.444    |
 | E(IMPR)=120.389    E(VDW )=13.340     E(CDIH)=31.972     E(NOE )=15.514     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1714.877        E(kin)=841.013       temperature=1048.865   |
 | Etotal =873.864    grad(E)=96.444     E(BOND)=306.837    E(ANGL)=372.445    |
 | E(IMPR)=122.177    E(VDW )=12.997     E(CDIH)=37.989     E(NOE )=21.420     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1722.117        E(kin)=789.007       temperature=984.006    |
 | Etotal =933.110    grad(E)=100.904    E(BOND)=341.846    E(ANGL)=399.956    |
 | E(IMPR)=125.091    E(VDW )=13.023     E(CDIH)=40.553     E(NOE )=12.641     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1711.575        E(kin)=862.235       temperature=1075.331   |
 | Etotal =849.340    grad(E)=92.255     E(BOND)=304.121    E(ANGL)=384.283    |
 | E(IMPR)=89.342     E(VDW )=12.659     E(CDIH)=41.751     E(NOE )=17.184     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1730.676        E(kin)=835.710       temperature=1042.252   |
 | Etotal =894.966    grad(E)=100.541    E(BOND)=305.349    E(ANGL)=399.294    |
 | E(IMPR)=116.784    E(VDW )=13.342     E(CDIH)=41.801     E(NOE )=18.395     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1739.143        E(kin)=814.599       temperature=1015.922   |
 | Etotal =924.544    grad(E)=99.640     E(BOND)=283.316    E(ANGL)=456.173    |
 | E(IMPR)=114.859    E(VDW )=14.199     E(CDIH)=38.094     E(NOE )=17.903     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1723.129        E(kin)=790.600       temperature=985.993    |
 | Etotal =932.528    grad(E)=99.708     E(BOND)=329.748    E(ANGL)=427.401    |
 | E(IMPR)=112.749    E(VDW )=13.093     E(CDIH)=35.235     E(NOE )=14.302     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1696.808        E(kin)=754.909       temperature=941.481    |
 | Etotal =941.898    grad(E)=99.259     E(BOND)=305.105    E(ANGL)=433.229    |
 | E(IMPR)=140.970    E(VDW )=14.564     E(CDIH)=29.474     E(NOE )=18.557     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1705.433        E(kin)=802.163       temperature=1000.414   |
 | Etotal =903.270    grad(E)=97.074     E(BOND)=277.602    E(ANGL)=417.928    |
 | E(IMPR)=140.079    E(VDW )=14.357     E(CDIH)=27.558     E(NOE )=25.747     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1716.391        E(kin)=803.565       temperature=1002.162   |
 | Etotal =912.826    grad(E)=98.523     E(BOND)=330.829    E(ANGL)=410.507    |
 | E(IMPR)=111.169    E(VDW )=15.448     E(CDIH)=28.176     E(NOE )=16.697     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1701.128        E(kin)=787.849       temperature=982.562    |
 | Etotal =913.279    grad(E)=97.079     E(BOND)=310.042    E(ANGL)=415.235    |
 | E(IMPR)=118.299    E(VDW )=15.974     E(CDIH)=26.202     E(NOE )=27.525     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1719.348        E(kin)=807.769       temperature=1007.404   |
 | Etotal =911.579    grad(E)=99.168     E(BOND)=320.714    E(ANGL)=413.722    |
 | E(IMPR)=112.155    E(VDW )=17.727     E(CDIH)=28.243     E(NOE )=19.019     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1738.130        E(kin)=766.217       temperature=955.584    |
 | Etotal =971.913    grad(E)=104.131    E(BOND)=335.875    E(ANGL)=426.954    |
 | E(IMPR)=124.904    E(VDW )=17.609     E(CDIH)=38.376     E(NOE )=28.195     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1741.298        E(kin)=761.977       temperature=950.296    |
 | Etotal =979.320    grad(E)=104.042    E(BOND)=318.041    E(ANGL)=440.956    |
 | E(IMPR)=141.623    E(VDW )=16.430     E(CDIH)=34.776     E(NOE )=27.493     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1735.195        E(kin)=826.547       temperature=1030.824   |
 | Etotal =908.647    grad(E)=98.198     E(BOND)=298.102    E(ANGL)=421.030    |
 | E(IMPR)=119.209    E(VDW )=15.812     E(CDIH)=32.727     E(NOE )=21.768     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1718.909        E(kin)=756.475       temperature=943.434    |
 | Etotal =962.434    grad(E)=100.644    E(BOND)=315.113    E(ANGL)=434.797    |
 | E(IMPR)=151.106    E(VDW )=15.404     E(CDIH)=30.959     E(NOE )=15.055     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1711.940        E(kin)=850.601       temperature=1060.823   |
 | Etotal =861.338    grad(E)=97.181     E(BOND)=315.528    E(ANGL)=359.452    |
 | E(IMPR)=118.428    E(VDW )=15.765     E(CDIH)=32.575     E(NOE )=19.590     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1730.521        E(kin)=759.004       temperature=946.587    |
 | Etotal =971.518    grad(E)=102.149    E(BOND)=303.658    E(ANGL)=460.842    |
 | E(IMPR)=143.871    E(VDW )=15.328     E(CDIH)=31.584     E(NOE )=16.235     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1726.951        E(kin)=839.031       temperature=1046.393   |
 | Etotal =887.920    grad(E)=101.247    E(BOND)=287.961    E(ANGL)=415.936    |
 | E(IMPR)=115.335    E(VDW )=15.951     E(CDIH)=27.589     E(NOE )=25.148     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1713.450        E(kin)=857.159       temperature=1069.001   |
 | Etotal =856.291    grad(E)=95.036     E(BOND)=261.336    E(ANGL)=419.463    |
 | E(IMPR)=106.734    E(VDW )=16.552     E(CDIH)=25.680     E(NOE )=26.526     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1708.737        E(kin)=837.700       temperature=1044.733   |
 | Etotal =871.037    grad(E)=96.994     E(BOND)=285.780    E(ANGL)=397.708    |
 | E(IMPR)=121.885    E(VDW )=18.162     E(CDIH)=23.345     E(NOE )=24.158     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1739.994        E(kin)=777.359       temperature=969.480    |
 | Etotal =962.635    grad(E)=103.120    E(BOND)=300.110    E(ANGL)=457.697    |
 | E(IMPR)=135.782    E(VDW )=18.952     E(CDIH)=29.454     E(NOE )=20.640     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1721.375        E(kin)=797.360       temperature=994.423    |
 | Etotal =924.015    grad(E)=101.380    E(BOND)=297.077    E(ANGL)=417.779    |
 | E(IMPR)=132.227    E(VDW )=18.851     E(CDIH)=28.272     E(NOE )=29.809     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1713.988        E(kin)=797.734       temperature=994.890    |
 | Etotal =916.253    grad(E)=97.240     E(BOND)=308.310    E(ANGL)=423.586    |
 | E(IMPR)=119.481    E(VDW )=17.465     E(CDIH)=23.985     E(NOE )=23.427     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1686.581        E(kin)=819.485       temperature=1022.016   |
 | Etotal =867.097    grad(E)=96.695     E(BOND)=300.451    E(ANGL)=409.355    |
 | E(IMPR)=92.731     E(VDW )=16.281     E(CDIH)=21.525     E(NOE )=26.753     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1678.132        E(kin)=839.991       temperature=1047.590   |
 | Etotal =838.141    grad(E)=93.884     E(BOND)=271.246    E(ANGL)=406.032    |
 | E(IMPR)=98.324     E(VDW )=15.310     E(CDIH)=25.869     E(NOE )=21.360     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1688.438        E(kin)=773.987       temperature=965.274    |
 | Etotal =914.451    grad(E)=100.438    E(BOND)=286.072    E(ANGL)=435.777    |
 | E(IMPR)=128.136    E(VDW )=16.016     E(CDIH)=28.245     E(NOE )=20.204     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1721.133        E(kin)=760.124       temperature=947.985    |
 | Etotal =961.009    grad(E)=101.254    E(BOND)=304.163    E(ANGL)=480.822    |
 | E(IMPR)=118.909    E(VDW )=16.313     E(CDIH)=28.675     E(NOE )=12.127     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1707.989        E(kin)=767.040       temperature=956.610    |
 | Etotal =940.949    grad(E)=101.155    E(BOND)=334.078    E(ANGL)=434.782    |
 | E(IMPR)=115.187    E(VDW )=14.406     E(CDIH)=24.239     E(NOE )=18.258     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1685.659        E(kin)=813.165       temperature=1014.135   |
 | Etotal =872.494    grad(E)=96.132     E(BOND)=288.343    E(ANGL)=420.727    |
 | E(IMPR)=113.317    E(VDW )=14.253     E(CDIH)=23.347     E(NOE )=12.508     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1683.828        E(kin)=813.068       temperature=1014.013   |
 | Etotal =870.760    grad(E)=94.370     E(BOND)=292.931    E(ANGL)=413.911    |
 | E(IMPR)=110.076    E(VDW )=15.290     E(CDIH)=24.823     E(NOE )=13.729     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1706.601        E(kin)=799.782       temperature=997.443    |
 | Etotal =906.819    grad(E)=98.753     E(BOND)=266.660    E(ANGL)=463.754    |
 | E(IMPR)=102.161    E(VDW )=16.704     E(CDIH)=29.904     E(NOE )=27.636     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1713.782        E(kin)=788.720       temperature=983.647    |
 | Etotal =925.063    grad(E)=103.479    E(BOND)=302.534    E(ANGL)=432.280    |
 | E(IMPR)=123.961    E(VDW )=15.402     E(CDIH)=28.174     E(NOE )=22.712     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1708.284        E(kin)=771.443       temperature=962.101    |
 | Etotal =936.841    grad(E)=103.209    E(BOND)=360.127    E(ANGL)=402.317    |
 | E(IMPR)=106.792    E(VDW )=15.497     E(CDIH)=29.776     E(NOE )=22.332     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1711.672        E(kin)=837.533       temperature=1044.525   |
 | Etotal =874.138    grad(E)=96.025     E(BOND)=300.263    E(ANGL)=409.908    |
 | E(IMPR)=93.840     E(VDW )=15.534     E(CDIH)=29.737     E(NOE )=24.856     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1728.383        E(kin)=765.773       temperature=955.029    |
 | Etotal =962.610    grad(E)=105.058    E(BOND)=337.172    E(ANGL)=440.088    |
 | E(IMPR)=117.264    E(VDW )=14.938     E(CDIH)=33.346     E(NOE )=19.803     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1746.095        E(kin)=771.629       temperature=962.333    |
 | Etotal =974.466    grad(E)=112.001    E(BOND)=319.207    E(ANGL)=452.663    |
 | E(IMPR)=135.903    E(VDW )=15.399     E(CDIH)=35.856     E(NOE )=15.437     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1726.217        E(kin)=742.335       temperature=925.799    |
 | Etotal =983.882    grad(E)=109.646    E(BOND)=354.066    E(ANGL)=426.766    |
 | E(IMPR)=131.502    E(VDW )=15.866     E(CDIH)=34.174     E(NOE )=21.507     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1720.319        E(kin)=800.646       temperature=998.521    |
 | Etotal =919.674    grad(E)=100.325    E(BOND)=295.867    E(ANGL)=430.727    |
 | E(IMPR)=123.091    E(VDW )=15.338     E(CDIH)=28.919     E(NOE )=25.732     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1709.563        E(kin)=819.301       temperature=1021.786   |
 | Etotal =890.263    grad(E)=100.824    E(BOND)=311.199    E(ANGL)=418.805    |
 | E(IMPR)=96.556     E(VDW )=13.485     E(CDIH)=31.515     E(NOE )=18.701     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1696.336        E(kin)=838.155       temperature=1045.300   |
 | Etotal =858.181    grad(E)=96.275     E(BOND)=314.248    E(ANGL)=363.261    |
 | E(IMPR)=106.790    E(VDW )=13.834     E(CDIH)=35.019     E(NOE )=25.029     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1745.382        E(kin)=822.292       temperature=1025.517   |
 | Etotal =923.090    grad(E)=101.956    E(BOND)=311.825    E(ANGL)=435.677    |
 | E(IMPR)=106.028    E(VDW )=13.315     E(CDIH)=32.566     E(NOE )=23.680     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1738.477        E(kin)=828.434       temperature=1033.178   |
 | Etotal =910.042    grad(E)=102.330    E(BOND)=287.960    E(ANGL)=452.760    |
 | E(IMPR)=104.898    E(VDW )=13.334     E(CDIH)=34.031     E(NOE )=17.059     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1711.021        E(kin)=826.468       temperature=1030.726   |
 | Etotal =884.553    grad(E)=97.950     E(BOND)=297.112    E(ANGL)=404.341    |
 | E(IMPR)=113.620    E(VDW )=13.795     E(CDIH)=32.414     E(NOE )=23.270     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1728.571        E(kin)=786.183       temperature=980.484    |
 | Etotal =942.388    grad(E)=108.834    E(BOND)=306.441    E(ANGL)=426.236    |
 | E(IMPR)=143.749    E(VDW )=13.881     E(CDIH)=33.580     E(NOE )=18.501     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1727.160        E(kin)=846.212       temperature=1055.349   |
 | Etotal =880.948    grad(E)=103.448    E(BOND)=306.656    E(ANGL)=400.607    |
 | E(IMPR)=118.913    E(VDW )=14.679     E(CDIH)=27.320     E(NOE )=12.773     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1761.350        E(kin)=785.209       temperature=979.269    |
 | Etotal =976.141    grad(E)=111.973    E(BOND)=284.287    E(ANGL)=442.906    |
 | E(IMPR)=183.054    E(VDW )=16.448     E(CDIH)=30.494     E(NOE )=18.953     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2989.389        E(kin)=841.999       temperature=1050.094   |
 | Etotal =2147.390   grad(E)=116.333    E(BOND)=305.629    E(ANGL)=401.944    |
 | E(IMPR)=103.215    E(VDW )=10.807     E(CDIH)=1304.570   E(NOE )=21.225     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1502.341        E(kin)=738.626       temperature=921.174    |
 | Etotal =763.715    grad(E)=74.455     E(BOND)=202.077    E(ANGL)=313.225    |
 | E(IMPR)=87.348     E(VDW )=19.605     E(CDIH)=91.828     E(NOE )=49.631     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969656     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1509.374        E(kin)=738.626       temperature=921.174    |
 | Etotal =770.747    grad(E)=74.455     E(BOND)=202.077    E(ANGL)=313.225    |
 | E(IMPR)=87.348     E(VDW )=26.638     E(CDIH)=91.828     E(NOE )=49.631     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1475.737        E(kin)=718.070       temperature=895.537    |
 | Etotal =757.667    grad(E)=74.563     E(BOND)=186.091    E(ANGL)=342.703    |
 | E(IMPR)=93.140     E(VDW )=31.643     E(CDIH)=22.865     E(NOE )=81.225     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995041     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1487.026        E(kin)=718.070       temperature=895.537    |
 | Etotal =768.956    grad(E)=74.566     E(BOND)=186.091    E(ANGL)=342.703    |
 | E(IMPR)=93.140     E(VDW )=42.932     E(CDIH)=22.865     E(NOE )=81.225     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1439.213        E(kin)=684.354       temperature=853.488    |
 | Etotal =754.859    grad(E)=77.609     E(BOND)=181.439    E(ANGL)=343.081    |
 | E(IMPR)=95.860     E(VDW )=15.967     E(CDIH)=36.907     E(NOE )=81.605     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00410     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1444.399        E(kin)=684.354       temperature=853.488    |
 | Etotal =760.045    grad(E)=77.611     E(BOND)=181.439    E(ANGL)=343.081    |
 | E(IMPR)=95.860     E(VDW )=21.152     E(CDIH)=36.907     E(NOE )=81.605     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1387.701        E(kin)=647.170       temperature=807.114    |
 | Etotal =740.531    grad(E)=76.023     E(BOND)=231.952    E(ANGL)=291.381    |
 | E(IMPR)=83.294     E(VDW )=18.165     E(CDIH)=17.129     E(NOE )=98.610     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00889     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1393.345        E(kin)=647.170       temperature=807.114    |
 | Etotal =746.175    grad(E)=76.029     E(BOND)=231.952    E(ANGL)=291.381    |
 | E(IMPR)=83.294     E(VDW )=23.809     E(CDIH)=17.129     E(NOE )=98.610     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1307.509        E(kin)=611.944       temperature=763.183    |
 | Etotal =695.565    grad(E)=74.587     E(BOND)=180.486    E(ANGL)=313.314    |
 | E(IMPR)=79.609     E(VDW )=30.857     E(CDIH)=20.388     E(NOE )=70.909     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01758     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1317.686        E(kin)=611.944       temperature=763.183    |
 | Etotal =705.742    grad(E)=74.592     E(BOND)=180.486    E(ANGL)=313.314    |
 | E(IMPR)=79.609     E(VDW )=41.034     E(CDIH)=20.388     E(NOE )=70.909     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1228.504        E(kin)=546.174       temperature=681.158    |
 | Etotal =682.331    grad(E)=76.366     E(BOND)=175.927    E(ANGL)=302.109    |
 | E(IMPR)=71.908     E(VDW )=24.782     E(CDIH)=63.408     E(NOE )=44.196     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973083     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1235.952        E(kin)=546.174       temperature=681.158    |
 | Etotal =689.778    grad(E)=76.369     E(BOND)=175.927    E(ANGL)=302.109    |
 | E(IMPR)=71.908     E(VDW )=32.229     E(CDIH)=63.408     E(NOE )=44.196     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1153.297        E(kin)=546.873       temperature=682.029    |
 | Etotal =606.425    grad(E)=70.473     E(BOND)=174.270    E(ANGL)=255.043    |
 | E(IMPR)=70.116     E(VDW )=27.724     E(CDIH)=34.164     E(NOE )=45.108     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04928     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1161.382        E(kin)=546.873       temperature=682.029    |
 | Etotal =614.510    grad(E)=70.478     E(BOND)=174.270    E(ANGL)=255.043    |
 | E(IMPR)=70.116     E(VDW )=35.808     E(CDIH)=34.164     E(NOE )=45.108     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1094.269        E(kin)=482.250       temperature=601.436    |
 | Etotal =612.018    grad(E)=71.891     E(BOND)=161.482    E(ANGL)=264.093    |
 | E(IMPR)=64.132     E(VDW )=33.347     E(CDIH)=34.218     E(NOE )=54.745     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00239     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1103.883        E(kin)=482.250       temperature=601.436    |
 | Etotal =621.632    grad(E)=71.898     E(BOND)=161.482    E(ANGL)=264.093    |
 | E(IMPR)=64.132     E(VDW )=42.962     E(CDIH)=34.218     E(NOE )=54.745     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1003.995        E(kin)=451.957       temperature=563.656    |
 | Etotal =552.037    grad(E)=70.447     E(BOND)=162.069    E(ANGL)=221.003    |
 | E(IMPR)=55.451     E(VDW )=34.137     E(CDIH)=27.184     E(NOE )=52.193     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02483     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1012.712        E(kin)=451.957       temperature=563.656    |
 | Etotal =560.755    grad(E)=70.456     E(BOND)=162.069    E(ANGL)=221.003    |
 | E(IMPR)=55.451     E(VDW )=42.855     E(CDIH)=27.184     E(NOE )=52.193     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=941.287         E(kin)=395.678       temperature=493.468    |
 | Etotal =545.609    grad(E)=68.981     E(BOND)=132.996    E(ANGL)=230.177    |
 | E(IMPR)=62.103     E(VDW )=41.143     E(CDIH)=14.317     E(NOE )=64.874     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986936     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=952.190         E(kin)=395.678       temperature=493.468    |
 | Etotal =556.512    grad(E)=69.001     E(BOND)=132.996    E(ANGL)=230.177    |
 | E(IMPR)=62.103     E(VDW )=52.046     E(CDIH)=14.317     E(NOE )=64.874     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=837.135         E(kin)=351.550       temperature=438.433    |
 | Etotal =485.585    grad(E)=63.262     E(BOND)=146.592    E(ANGL)=177.969    |
 | E(IMPR)=49.907     E(VDW )=29.203     E(CDIH)=14.374     E(NOE )=67.540     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.974296     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=842.528         E(kin)=351.550       temperature=438.433    |
 | Etotal =490.978    grad(E)=63.260     E(BOND)=146.592    E(ANGL)=177.969    |
 | E(IMPR)=49.907     E(VDW )=34.596     E(CDIH)=14.374     E(NOE )=67.540     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=788.259         E(kin)=301.198       temperature=375.638    |
 | Etotal =487.061    grad(E)=63.001     E(BOND)=137.424    E(ANGL)=182.208    |
 | E(IMPR)=52.945     E(VDW )=32.480     E(CDIH)=13.167     E(NOE )=68.837     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.939094     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=794.909         E(kin)=301.198       temperature=375.638    |
 | Etotal =493.711    grad(E)=63.013     E(BOND)=137.424    E(ANGL)=182.208    |
 | E(IMPR)=52.945     E(VDW )=39.130     E(CDIH)=13.167     E(NOE )=68.837     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=684.530         E(kin)=295.371       temperature=368.370    |
 | Etotal =389.159    grad(E)=58.641     E(BOND)=105.027    E(ANGL)=150.153    |
 | E(IMPR)=38.659     E(VDW )=24.700     E(CDIH)=34.690     E(NOE )=35.930     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05249     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=687.740         E(kin)=295.371       temperature=368.370    |
 | Etotal =392.369    grad(E)=58.671     E(BOND)=105.027    E(ANGL)=150.153    |
 | E(IMPR)=38.659     E(VDW )=27.910     E(CDIH)=34.690     E(NOE )=35.930     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=615.170         E(kin)=241.881       temperature=301.660    |
 | Etotal =373.290    grad(E)=55.806     E(BOND)=75.477     E(ANGL)=153.804    |
 | E(IMPR)=42.892     E(VDW )=24.739     E(CDIH)=12.648     E(NOE )=63.729     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00553     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=618.107         E(kin)=241.881       temperature=301.660    |
 | Etotal =376.227    grad(E)=55.821     E(BOND)=75.477     E(ANGL)=153.804    |
 | E(IMPR)=42.892     E(VDW )=27.676     E(CDIH)=12.648     E(NOE )=63.729     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=514.189         E(kin)=207.434       temperature=258.700    |
 | Etotal =306.755    grad(E)=48.209     E(BOND)=68.483     E(ANGL)=117.061    |
 | E(IMPR)=27.163     E(VDW )=14.522     E(CDIH)=16.008     E(NOE )=63.516     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03480     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=513.987         E(kin)=207.434       temperature=258.700    |
 | Etotal =306.553    grad(E)=48.205     E(BOND)=68.483     E(ANGL)=117.061    |
 | E(IMPR)=27.163     E(VDW )=14.321     E(CDIH)=16.008     E(NOE )=63.516     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=432.420         E(kin)=164.100       temperature=204.656    |
 | Etotal =268.320    grad(E)=44.853     E(BOND)=59.318     E(ANGL)=98.586     |
 | E(IMPR)=21.544     E(VDW )=11.941     E(CDIH)=13.554     E(NOE )=63.378     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02328     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=431.851         E(kin)=164.100       temperature=204.656    |
 | Etotal =267.751    grad(E)=44.873     E(BOND)=59.318     E(ANGL)=98.586     |
 | E(IMPR)=21.544     E(VDW )=11.371     E(CDIH)=13.554     E(NOE )=63.378     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=350.947         E(kin)=125.275       temperature=156.236    |
 | Etotal =225.672    grad(E)=39.507     E(BOND)=42.758     E(ANGL)=82.963     |
 | E(IMPR)=17.354     E(VDW )=6.758      E(CDIH)=9.567      E(NOE )=66.271     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04158     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=350.164         E(kin)=125.275       temperature=156.236    |
 | Etotal =224.888    grad(E)=39.513     E(BOND)=42.758     E(ANGL)=82.963     |
 | E(IMPR)=17.354     E(VDW )=5.975      E(CDIH)=9.567      E(NOE )=66.271     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=269.115         E(kin)=84.442        temperature=105.312    |
 | Etotal =184.673    grad(E)=32.609     E(BOND)=30.892     E(ANGL)=58.497     |
 | E(IMPR)=12.236     E(VDW )=5.481      E(CDIH)=13.698     E(NOE )=63.869     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05312     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =143.614    grad(E)=3.560      E(BOND)=5.978      E(ANGL)=25.751     |
 | E(IMPR)=4.523      E(VDW )=33.009     E(CDIH)=11.589     E(NOE )=62.763     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =136.544    grad(E)=1.647      E(BOND)=5.930      E(ANGL)=23.440     |
 | E(IMPR)=3.864      E(VDW )=27.951     E(CDIH)=10.497     E(NOE )=64.862     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =133.098    grad(E)=1.816      E(BOND)=5.735      E(ANGL)=21.956     |
 | E(IMPR)=3.595      E(VDW )=25.331     E(CDIH)=10.103     E(NOE )=66.377     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =130.971    grad(E)=1.132      E(BOND)=5.051      E(ANGL)=20.968     |
 | E(IMPR)=3.404      E(VDW )=25.169     E(CDIH)=10.301     E(NOE )=66.078     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =129.992    grad(E)=1.089      E(BOND)=5.028      E(ANGL)=20.103     |
 | E(IMPR)=3.332      E(VDW )=24.749     E(CDIH)=10.821     E(NOE )=65.959     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =129.022    grad(E)=1.327      E(BOND)=4.740      E(ANGL)=19.890     |
 | E(IMPR)=3.482      E(VDW )=23.713     E(CDIH)=10.463     E(NOE )=66.735     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =128.081    grad(E)=1.031      E(BOND)=4.297      E(ANGL)=19.836     |
 | E(IMPR)=3.452      E(VDW )=23.379     E(CDIH)=9.605      E(NOE )=67.512     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =127.112    grad(E)=0.849      E(BOND)=4.329      E(ANGL)=19.812     |
 | E(IMPR)=3.525      E(VDW )=22.625     E(CDIH)=9.766      E(NOE )=67.055     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =126.025    grad(E)=1.130      E(BOND)=4.425      E(ANGL)=19.966     |
 | E(IMPR)=3.606      E(VDW )=21.823     E(CDIH)=10.233     E(NOE )=65.971     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =125.131    grad(E)=0.863      E(BOND)=4.384      E(ANGL)=20.238     |
 | E(IMPR)=3.729      E(VDW )=20.942     E(CDIH)=9.959      E(NOE )=65.878     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =124.559    grad(E)=0.818      E(BOND)=4.204      E(ANGL)=20.072     |
 | E(IMPR)=3.717      E(VDW )=20.678     E(CDIH)=9.646      E(NOE )=66.242     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =124.131    grad(E)=0.763      E(BOND)=4.135      E(ANGL)=19.965     |
 | E(IMPR)=3.623      E(VDW )=20.907     E(CDIH)=9.602      E(NOE )=65.899     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =123.762    grad(E)=0.690      E(BOND)=4.170      E(ANGL)=19.656     |
 | E(IMPR)=3.687      E(VDW )=20.860     E(CDIH)=9.674      E(NOE )=65.715     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.345    grad(E)=0.657      E(BOND)=4.059      E(ANGL)=19.436     |
 | E(IMPR)=3.548      E(VDW )=20.766     E(CDIH)=9.645      E(NOE )=65.890     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =123.006    grad(E)=0.687      E(BOND)=4.043      E(ANGL)=19.123     |
 | E(IMPR)=3.486      E(VDW )=20.762     E(CDIH)=9.954      E(NOE )=65.637     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.705    grad(E)=0.479      E(BOND)=4.158      E(ANGL)=18.970     |
 | E(IMPR)=3.510      E(VDW )=20.537     E(CDIH)=10.236     E(NOE )=65.293     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =122.455    grad(E)=0.525      E(BOND)=4.357      E(ANGL)=19.225     |
 | E(IMPR)=3.465      E(VDW )=20.533     E(CDIH)=10.053     E(NOE )=64.822     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.213    grad(E)=0.527      E(BOND)=4.172      E(ANGL)=19.493     |
 | E(IMPR)=3.481      E(VDW )=20.499     E(CDIH)=10.122     E(NOE )=64.447     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.003    grad(E)=0.468      E(BOND)=4.065      E(ANGL)=19.624     |
 | E(IMPR)=3.548      E(VDW )=20.465     E(CDIH)=10.496     E(NOE )=63.804     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.792    grad(E)=0.584      E(BOND)=3.956      E(ANGL)=19.447     |
 | E(IMPR)=3.499      E(VDW )=20.541     E(CDIH)=10.464     E(NOE )=63.886     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.643    grad(E)=0.415      E(BOND)=3.921      E(ANGL)=19.163     |
 | E(IMPR)=3.437      E(VDW )=20.632     E(CDIH)=10.301     E(NOE )=64.188     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.469    grad(E)=0.367      E(BOND)=3.989      E(ANGL)=18.939     |
 | E(IMPR)=3.503      E(VDW )=20.401     E(CDIH)=10.433     E(NOE )=64.204     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.371    grad(E)=0.327      E(BOND)=4.037      E(ANGL)=18.924     |
 | E(IMPR)=3.461      E(VDW )=20.329     E(CDIH)=10.416     E(NOE )=64.204     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.304    grad(E)=0.233      E(BOND)=3.975      E(ANGL)=18.891     |
 | E(IMPR)=3.403      E(VDW )=20.241     E(CDIH)=10.467     E(NOE )=64.327     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.238    grad(E)=0.265      E(BOND)=3.934      E(ANGL)=18.847     |
 | E(IMPR)=3.383      E(VDW )=20.206     E(CDIH)=10.665     E(NOE )=64.203     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =121.175    grad(E)=0.281      E(BOND)=4.013      E(ANGL)=18.867     |
 | E(IMPR)=3.401      E(VDW )=20.247     E(CDIH)=10.668     E(NOE )=63.978     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.101    grad(E)=0.302      E(BOND)=4.068      E(ANGL)=18.914     |
 | E(IMPR)=3.432      E(VDW )=20.255     E(CDIH)=10.677     E(NOE )=63.755     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.013    grad(E)=0.250      E(BOND)=4.042      E(ANGL)=19.008     |
 | E(IMPR)=3.422      E(VDW )=20.088     E(CDIH)=10.936     E(NOE )=63.517     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.955    grad(E)=0.231      E(BOND)=3.998      E(ANGL)=19.010     |
 | E(IMPR)=3.393      E(VDW )=20.179     E(CDIH)=11.160     E(NOE )=63.214     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.892    grad(E)=0.257      E(BOND)=4.011      E(ANGL)=18.929     |
 | E(IMPR)=3.379      E(VDW )=20.199     E(CDIH)=11.273     E(NOE )=63.102     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.828    grad(E)=0.295      E(BOND)=3.993      E(ANGL)=18.732     |
 | E(IMPR)=3.368      E(VDW )=20.351     E(CDIH)=11.307     E(NOE )=63.076     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.756    grad(E)=0.252      E(BOND)=4.055      E(ANGL)=18.766     |
 | E(IMPR)=3.375      E(VDW )=20.266     E(CDIH)=11.327     E(NOE )=62.965     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.699    grad(E)=0.235      E(BOND)=4.128      E(ANGL)=18.711     |
 | E(IMPR)=3.379      E(VDW )=20.282     E(CDIH)=11.349     E(NOE )=62.850     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.640    grad(E)=0.255      E(BOND)=4.085      E(ANGL)=18.699     |
 | E(IMPR)=3.345      E(VDW )=20.293     E(CDIH)=11.429     E(NOE )=62.788     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =120.602    grad(E)=0.204      E(BOND)=4.030      E(ANGL)=18.756     |
 | E(IMPR)=3.325      E(VDW )=20.209     E(CDIH)=11.419     E(NOE )=62.863     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.557    grad(E)=0.234      E(BOND)=4.072      E(ANGL)=18.720     |
 | E(IMPR)=3.280      E(VDW )=20.225     E(CDIH)=11.190     E(NOE )=63.070     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.504    grad(E)=0.272      E(BOND)=4.040      E(ANGL)=18.673     |
 | E(IMPR)=3.271      E(VDW )=20.162     E(CDIH)=10.967     E(NOE )=63.390     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.452    grad(E)=0.192      E(BOND)=4.019      E(ANGL)=18.606     |
 | E(IMPR)=3.261      E(VDW )=20.066     E(CDIH)=11.023     E(NOE )=63.477     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.398    grad(E)=0.269      E(BOND)=3.910      E(ANGL)=18.637     |
 | E(IMPR)=3.223      E(VDW )=20.020     E(CDIH)=11.091     E(NOE )=63.517     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.347    grad(E)=0.291      E(BOND)=3.910      E(ANGL)=18.669     |
 | E(IMPR)=3.234      E(VDW )=19.814     E(CDIH)=10.969     E(NOE )=63.751     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.123 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.123  E(NOE)=  43.649

 NOEPRI: RMS diff. =   0.089,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.089,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.885713E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.349  Energy=    0.010 C=    1.000 Equil=  -70.065 Delta=   -5.716
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.879  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.883
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.739
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.73901     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.379152E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.497
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.497112     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.385
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.385332     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_94.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_94.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    95.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.156952336E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.16724     -0.02445     -0.26411
         ang. mom. [amu A/ps]  :   6591.31027  91514.37520 -16610.61456
         kin. ener. [Kcal/mol] :      3.16067
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1625.844        E(kin)=846.316       temperature=1055.478   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1971.221        E(kin)=806.581       temperature=1005.923   |
 | Etotal =1164.640   grad(E)=58.638     E(BOND)=223.885    E(ANGL)=366.955    |
 | E(IMPR)=139.683    E(VDW )=11.811     E(CDIH)=138.808    E(NOE )=283.497    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1832.946        E(kin)=787.310       temperature=981.890    |
 | Etotal =1045.636   grad(E)=57.937     E(BOND)=204.839    E(ANGL)=379.499    |
 | E(IMPR)=104.530    E(VDW )=14.495     E(CDIH)=121.243    E(NOE )=221.031    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1797.286        E(kin)=807.630       temperature=1007.231   |
 | Etotal =989.656    grad(E)=57.440     E(BOND)=206.487    E(ANGL)=401.812    |
 | E(IMPR)=103.007    E(VDW )=17.433     E(CDIH)=112.192    E(NOE )=148.725    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1768.364        E(kin)=784.699       temperature=978.633    |
 | Etotal =983.665    grad(E)=56.699     E(BOND)=207.655    E(ANGL)=430.851    |
 | E(IMPR)=93.397     E(VDW )=19.020     E(CDIH)=96.445     E(NOE )=136.297    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1678.673        E(kin)=786.696       temperature=981.124    |
 | Etotal =891.977    grad(E)=56.324     E(BOND)=191.078    E(ANGL)=353.456    |
 | E(IMPR)=72.503     E(VDW )=15.540     E(CDIH)=105.731    E(NOE )=153.669    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1683.923        E(kin)=842.643       temperature=1050.898   |
 | Etotal =841.280    grad(E)=53.749     E(BOND)=188.297    E(ANGL)=286.979    |
 | E(IMPR)=91.224     E(VDW )=14.066     E(CDIH)=107.075    E(NOE )=153.639    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1680.169        E(kin)=731.639       temperature=912.460    |
 | Etotal =948.529    grad(E)=57.770     E(BOND)=203.019    E(ANGL)=425.434    |
 | E(IMPR)=97.510     E(VDW )=14.495     E(CDIH)=95.657     E(NOE )=112.414    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1629.550        E(kin)=761.962       temperature=950.277    |
 | Etotal =867.588    grad(E)=58.133     E(BOND)=235.131    E(ANGL)=335.968    |
 | E(IMPR)=65.779     E(VDW )=17.672     E(CDIH)=73.920     E(NOE )=139.117    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1623.801        E(kin)=786.726       temperature=981.162    |
 | Etotal =837.075    grad(E)=52.755     E(BOND)=193.215    E(ANGL)=339.722    |
 | E(IMPR)=65.783     E(VDW )=20.136     E(CDIH)=80.806     E(NOE )=137.414    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1697.729        E(kin)=754.042       temperature=940.400    |
 | Etotal =943.686    grad(E)=57.370     E(BOND)=220.648    E(ANGL)=369.745    |
 | E(IMPR)=113.410    E(VDW )=19.160     E(CDIH)=83.394     E(NOE )=137.329    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1722.106        E(kin)=825.187       temperature=1029.127   |
 | Etotal =896.919    grad(E)=53.365     E(BOND)=202.252    E(ANGL)=362.337    |
 | E(IMPR)=92.849     E(VDW )=18.597     E(CDIH)=81.500     E(NOE )=139.384    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1735.167        E(kin)=797.335       temperature=994.392    |
 | Etotal =937.833    grad(E)=54.925     E(BOND)=219.263    E(ANGL)=385.744    |
 | E(IMPR)=112.296    E(VDW )=16.542     E(CDIH)=63.207     E(NOE )=140.782    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1715.173        E(kin)=821.134       temperature=1024.073   |
 | Etotal =894.038    grad(E)=58.229     E(BOND)=215.406    E(ANGL)=351.831    |
 | E(IMPR)=115.261    E(VDW )=16.501     E(CDIH)=70.460     E(NOE )=124.579    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1655.496        E(kin)=810.555       temperature=1010.879   |
 | Etotal =844.941    grad(E)=53.011     E(BOND)=188.748    E(ANGL)=338.523    |
 | E(IMPR)=79.183     E(VDW )=17.332     E(CDIH)=88.708     E(NOE )=132.447    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1678.388        E(kin)=821.240       temperature=1024.205   |
 | Etotal =857.148    grad(E)=54.495     E(BOND)=193.288    E(ANGL)=318.225    |
 | E(IMPR)=92.501     E(VDW )=16.440     E(CDIH)=109.485    E(NOE )=127.208    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1699.461        E(kin)=836.626       temperature=1043.394   |
 | Etotal =862.835    grad(E)=55.684     E(BOND)=226.902    E(ANGL)=310.263    |
 | E(IMPR)=71.853     E(VDW )=18.259     E(CDIH)=100.789    E(NOE )=134.769    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1695.304        E(kin)=793.436       temperature=989.530    |
 | Etotal =901.868    grad(E)=55.052     E(BOND)=193.690    E(ANGL)=382.035    |
 | E(IMPR)=93.976     E(VDW )=18.963     E(CDIH)=90.653     E(NOE )=122.551    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1708.119        E(kin)=823.472       temperature=1026.989   |
 | Etotal =884.647    grad(E)=56.455     E(BOND)=221.870    E(ANGL)=344.869    |
 | E(IMPR)=75.708     E(VDW )=16.813     E(CDIH)=92.260     E(NOE )=133.125    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1665.614        E(kin)=756.614       temperature=943.607    |
 | Etotal =909.000    grad(E)=58.443     E(BOND)=207.494    E(ANGL)=380.855    |
 | E(IMPR)=88.956     E(VDW )=19.383     E(CDIH)=85.989     E(NOE )=126.323    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1704.291        E(kin)=803.192       temperature=1001.696   |
 | Etotal =901.100    grad(E)=55.142     E(BOND)=197.012    E(ANGL)=382.561    |
 | E(IMPR)=92.921     E(VDW )=19.190     E(CDIH)=78.622     E(NOE )=130.794    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1750.127        E(kin)=796.828       temperature=993.759    |
 | Etotal =953.300    grad(E)=57.373     E(BOND)=199.921    E(ANGL)=414.475    |
 | E(IMPR)=122.314    E(VDW )=19.190     E(CDIH)=75.835     E(NOE )=121.565    |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1779.747        E(kin)=803.519       temperature=1002.104   |
 | Etotal =976.228    grad(E)=58.051     E(BOND)=225.733    E(ANGL)=390.668    |
 | E(IMPR)=109.546    E(VDW )=19.839     E(CDIH)=69.991     E(NOE )=160.451    |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1781.748        E(kin)=827.972       temperature=1032.601   |
 | Etotal =953.776    grad(E)=58.461     E(BOND)=189.587    E(ANGL)=411.437    |
 | E(IMPR)=96.938     E(VDW )=20.466     E(CDIH)=75.432     E(NOE )=159.917    |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1697.132        E(kin)=828.411       temperature=1033.149   |
 | Etotal =868.720    grad(E)=55.961     E(BOND)=195.944    E(ANGL)=396.301    |
 | E(IMPR)=70.622     E(VDW )=18.314     E(CDIH)=71.722     E(NOE )=115.817    |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1677.068        E(kin)=798.717       temperature=996.116    |
 | Etotal =878.351    grad(E)=55.010     E(BOND)=214.259    E(ANGL)=358.047    |
 | E(IMPR)=98.966     E(VDW )=15.159     E(CDIH)=78.752     E(NOE )=113.167    |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1677.142        E(kin)=876.267       temperature=1092.831   |
 | Etotal =800.876    grad(E)=52.905     E(BOND)=193.409    E(ANGL)=330.451    |
 | E(IMPR)=84.990     E(VDW )=16.057     E(CDIH)=70.508     E(NOE )=105.461    |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1668.422        E(kin)=769.384       temperature=959.533    |
 | Etotal =899.038    grad(E)=59.768     E(BOND)=228.602    E(ANGL)=388.590    |
 | E(IMPR)=89.074     E(VDW )=19.884     E(CDIH)=69.767     E(NOE )=103.122    |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1665.223        E(kin)=755.122       temperature=941.746    |
 | Etotal =910.101    grad(E)=57.739     E(BOND)=212.825    E(ANGL)=391.023    |
 | E(IMPR)=84.159     E(VDW )=22.356     E(CDIH)=76.371     E(NOE )=123.367    |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1715.344        E(kin)=782.688       temperature=976.125    |
 | Etotal =932.656    grad(E)=57.212     E(BOND)=228.855    E(ANGL)=420.636    |
 | E(IMPR)=89.256     E(VDW )=24.657     E(CDIH)=62.170     E(NOE )=107.081    |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1722.182        E(kin)=812.950       temperature=1013.866   |
 | Etotal =909.232    grad(E)=58.259     E(BOND)=216.715    E(ANGL)=391.662    |
 | E(IMPR)=99.869     E(VDW )=24.942     E(CDIH)=63.011     E(NOE )=113.034    |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1700.456        E(kin)=814.281       temperature=1015.526   |
 | Etotal =886.175    grad(E)=59.088     E(BOND)=208.686    E(ANGL)=420.895    |
 | E(IMPR)=73.465     E(VDW )=28.564     E(CDIH)=60.748     E(NOE )=93.817     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1689.454        E(kin)=809.844       temperature=1009.992   |
 | Etotal =879.610    grad(E)=57.620     E(BOND)=240.997    E(ANGL)=358.105    |
 | E(IMPR)=76.815     E(VDW )=29.053     E(CDIH)=79.322     E(NOE )=95.318     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1707.960        E(kin)=770.268       temperature=960.635    |
 | Etotal =937.692    grad(E)=59.310     E(BOND)=236.117    E(ANGL)=403.059    |
 | E(IMPR)=93.620     E(VDW )=30.203     E(CDIH)=78.077     E(NOE )=96.615     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1682.211        E(kin)=813.269       temperature=1014.264   |
 | Etotal =868.942    grad(E)=60.435     E(BOND)=217.000    E(ANGL)=377.816    |
 | E(IMPR)=86.920     E(VDW )=30.711     E(CDIH)=69.223     E(NOE )=87.272     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1634.403        E(kin)=802.773       temperature=1001.174   |
 | Etotal =831.629    grad(E)=59.777     E(BOND)=231.881    E(ANGL)=360.728    |
 | E(IMPR)=99.078     E(VDW )=31.041     E(CDIH)=70.312     E(NOE )=38.589     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1605.429        E(kin)=796.356       temperature=993.171    |
 | Etotal =809.073    grad(E)=57.717     E(BOND)=228.117    E(ANGL)=364.261    |
 | E(IMPR)=75.139     E(VDW )=33.567     E(CDIH)=65.296     E(NOE )=42.693     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1643.672        E(kin)=791.069       temperature=986.577    |
 | Etotal =852.603    grad(E)=59.081     E(BOND)=235.404    E(ANGL)=383.614    |
 | E(IMPR)=75.055     E(VDW )=37.465     E(CDIH)=71.198     E(NOE )=49.869     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1661.206        E(kin)=799.546       temperature=997.149    |
 | Etotal =861.660    grad(E)=58.768     E(BOND)=233.341    E(ANGL)=404.474    |
 | E(IMPR)=87.929     E(VDW )=45.468     E(CDIH)=63.227     E(NOE )=27.221     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1659.557        E(kin)=787.533       temperature=982.168    |
 | Etotal =872.024    grad(E)=58.873     E(BOND)=224.435    E(ANGL)=394.463    |
 | E(IMPR)=103.224    E(VDW )=46.392     E(CDIH)=58.714     E(NOE )=44.795     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1617.982        E(kin)=823.328       temperature=1026.809   |
 | Etotal =794.654    grad(E)=56.530     E(BOND)=210.752    E(ANGL)=350.722    |
 | E(IMPR)=85.336     E(VDW )=44.630     E(CDIH)=63.298     E(NOE )=39.916     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1620.973        E(kin)=765.383       temperature=954.543    |
 | Etotal =855.590    grad(E)=61.568     E(BOND)=235.362    E(ANGL)=392.227    |
 | E(IMPR)=74.475     E(VDW )=40.405     E(CDIH)=54.924     E(NOE )=58.196     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1586.016        E(kin)=846.455       temperature=1055.652   |
 | Etotal =739.561    grad(E)=56.305     E(BOND)=185.360    E(ANGL)=333.580    |
 | E(IMPR)=68.102     E(VDW )=39.082     E(CDIH)=65.706     E(NOE )=47.731     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1620.958        E(kin)=815.287       temperature=1016.781   |
 | Etotal =805.671    grad(E)=59.568     E(BOND)=220.946    E(ANGL)=344.981    |
 | E(IMPR)=72.671     E(VDW )=40.846     E(CDIH)=62.956     E(NOE )=63.272     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1627.091        E(kin)=805.474       temperature=1004.543   |
 | Etotal =821.617    grad(E)=56.917     E(BOND)=189.093    E(ANGL)=377.324    |
 | E(IMPR)=73.057     E(VDW )=43.835     E(CDIH)=56.143     E(NOE )=82.166     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1685.116        E(kin)=792.300       temperature=988.113    |
 | Etotal =892.816    grad(E)=61.120     E(BOND)=251.767    E(ANGL)=376.935    |
 | E(IMPR)=91.953     E(VDW )=49.532     E(CDIH)=54.125     E(NOE )=68.503     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1667.585        E(kin)=818.473       temperature=1020.754   |
 | Etotal =849.112    grad(E)=60.962     E(BOND)=218.830    E(ANGL)=362.985    |
 | E(IMPR)=93.254     E(VDW )=52.898     E(CDIH)=65.779     E(NOE )=55.365     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1674.315        E(kin)=858.071       temperature=1070.139   |
 | Etotal =816.244    grad(E)=59.649     E(BOND)=229.261    E(ANGL)=348.414    |
 | E(IMPR)=70.141     E(VDW )=57.703     E(CDIH)=71.318     E(NOE )=39.406     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1617.377        E(kin)=797.555       temperature=994.666    |
 | Etotal =819.822    grad(E)=58.840     E(BOND)=235.478    E(ANGL)=361.688    |
 | E(IMPR)=95.043     E(VDW )=64.753     E(CDIH)=47.789     E(NOE )=15.072     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1596.230        E(kin)=761.806       temperature=950.082    |
 | Etotal =834.424    grad(E)=62.110     E(BOND)=230.970    E(ANGL)=394.975    |
 | E(IMPR)=65.890     E(VDW )=66.591     E(CDIH)=51.585     E(NOE )=24.414     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1569.329        E(kin)=779.445       temperature=972.081    |
 | Etotal =789.884    grad(E)=60.053     E(BOND)=234.655    E(ANGL)=351.907    |
 | E(IMPR)=66.124     E(VDW )=67.665     E(CDIH)=43.969     E(NOE )=25.564     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1627.716        E(kin)=754.172       temperature=940.561    |
 | Etotal =873.544    grad(E)=61.237     E(BOND)=224.125    E(ANGL)=377.678    |
 | E(IMPR)=101.454    E(VDW )=67.361     E(CDIH)=50.970     E(NOE )=51.956     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1626.064        E(kin)=822.928       temperature=1026.311   |
 | Etotal =803.136    grad(E)=55.162     E(BOND)=183.544    E(ANGL)=379.053    |
 | E(IMPR)=80.537     E(VDW )=59.836     E(CDIH)=49.385     E(NOE )=50.780     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1630.087        E(kin)=828.550       temperature=1033.322   |
 | Etotal =801.537    grad(E)=59.267     E(BOND)=235.140    E(ANGL)=330.714    |
 | E(IMPR)=85.839     E(VDW )=51.358     E(CDIH)=50.760     E(NOE )=47.726     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1588.428        E(kin)=788.965       temperature=983.954    |
 | Etotal =799.463    grad(E)=59.362     E(BOND)=208.901    E(ANGL)=383.838    |
 | E(IMPR)=79.415     E(VDW )=46.644     E(CDIH)=51.656     E(NOE )=29.008     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1617.516        E(kin)=746.182       temperature=930.597    |
 | Etotal =871.334    grad(E)=63.728     E(BOND)=258.173    E(ANGL)=392.747    |
 | E(IMPR)=79.392     E(VDW )=44.326     E(CDIH)=59.349     E(NOE )=37.346     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1618.671        E(kin)=837.777       temperature=1044.829   |
 | Etotal =780.895    grad(E)=58.214     E(BOND)=208.536    E(ANGL)=346.498    |
 | E(IMPR)=80.838     E(VDW )=46.845     E(CDIH)=63.588     E(NOE )=34.591     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1666.514        E(kin)=818.355       temperature=1020.607   |
 | Etotal =848.158    grad(E)=59.926     E(BOND)=219.530    E(ANGL)=396.697    |
 | E(IMPR)=78.817     E(VDW )=48.694     E(CDIH)=72.529     E(NOE )=31.891     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1654.587        E(kin)=791.291       temperature=986.854    |
 | Etotal =863.297    grad(E)=60.337     E(BOND)=208.395    E(ANGL)=412.128    |
 | E(IMPR)=101.830    E(VDW )=53.814     E(CDIH)=58.498     E(NOE )=28.632     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1678.960        E(kin)=815.261       temperature=1016.749   |
 | Etotal =863.698    grad(E)=61.772     E(BOND)=218.493    E(ANGL)=419.170    |
 | E(IMPR)=77.139     E(VDW )=53.784     E(CDIH)=60.241     E(NOE )=34.871     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1622.022        E(kin)=816.770       temperature=1018.631   |
 | Etotal =805.252    grad(E)=61.777     E(BOND)=238.235    E(ANGL)=349.848    |
 | E(IMPR)=81.830     E(VDW )=48.706     E(CDIH)=64.539     E(NOE )=22.093     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1650.157        E(kin)=795.587       temperature=992.213    |
 | Etotal =854.570    grad(E)=60.671     E(BOND)=222.791    E(ANGL)=388.806    |
 | E(IMPR)=95.725     E(VDW )=48.867     E(CDIH)=63.299     E(NOE )=35.082     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1620.452        E(kin)=798.528       temperature=995.879    |
 | Etotal =821.924    grad(E)=59.848     E(BOND)=228.884    E(ANGL)=345.984    |
 | E(IMPR)=110.534    E(VDW )=46.346     E(CDIH)=66.484     E(NOE )=23.691     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1608.842        E(kin)=808.424       temperature=1008.221   |
 | Etotal =800.418    grad(E)=61.769     E(BOND)=243.652    E(ANGL)=319.382    |
 | E(IMPR)=80.593     E(VDW )=45.829     E(CDIH)=82.150     E(NOE )=28.813     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1652.995        E(kin)=797.016       temperature=993.994    |
 | Etotal =855.980    grad(E)=63.417     E(BOND)=249.580    E(ANGL)=352.674    |
 | E(IMPR)=84.475     E(VDW )=44.228     E(CDIH)=93.629     E(NOE )=31.394     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1669.100        E(kin)=785.475       temperature=979.601    |
 | Etotal =883.625    grad(E)=62.178     E(BOND)=221.040    E(ANGL)=406.375    |
 | E(IMPR)=98.037     E(VDW )=43.167     E(CDIH)=78.063     E(NOE )=36.943     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1664.251        E(kin)=821.899       temperature=1025.027   |
 | Etotal =842.352    grad(E)=60.415     E(BOND)=261.989    E(ANGL)=353.796    |
 | E(IMPR)=80.379     E(VDW )=44.375     E(CDIH)=75.891     E(NOE )=25.921     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1641.984        E(kin)=815.530       temperature=1017.084   |
 | Etotal =826.454    grad(E)=61.934     E(BOND)=237.511    E(ANGL)=351.406    |
 | E(IMPR)=89.773     E(VDW )=42.434     E(CDIH)=78.263     E(NOE )=27.066     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1681.553        E(kin)=774.385       temperature=965.771    |
 | Etotal =907.168    grad(E)=63.535     E(BOND)=234.368    E(ANGL)=410.184    |
 | E(IMPR)=108.545    E(VDW )=41.433     E(CDIH)=76.226     E(NOE )=36.413     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1658.442        E(kin)=791.925       temperature=987.645    |
 | Etotal =866.518    grad(E)=62.208     E(BOND)=232.884    E(ANGL)=414.910    |
 | E(IMPR)=82.675     E(VDW )=39.447     E(CDIH)=70.197     E(NOE )=26.404     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1627.430        E(kin)=805.517       temperature=1004.596   |
 | Etotal =821.913    grad(E)=60.793     E(BOND)=233.680    E(ANGL)=354.520    |
 | E(IMPR)=100.671    E(VDW )=36.660     E(CDIH)=78.497     E(NOE )=17.886     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1666.208        E(kin)=819.712       temperature=1022.299   |
 | Etotal =846.497    grad(E)=62.074     E(BOND)=246.693    E(ANGL)=356.613    |
 | E(IMPR)=97.645     E(VDW )=34.757     E(CDIH)=91.086     E(NOE )=19.703     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1632.548        E(kin)=820.067       temperature=1022.742   |
 | Etotal =812.481    grad(E)=61.136     E(BOND)=225.151    E(ANGL)=343.128    |
 | E(IMPR)=126.913    E(VDW )=33.276     E(CDIH)=64.936     E(NOE )=19.076     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1610.376        E(kin)=810.310       temperature=1010.574   |
 | Etotal =800.066    grad(E)=60.445     E(BOND)=242.427    E(ANGL)=342.057    |
 | E(IMPR)=95.193     E(VDW )=26.886     E(CDIH)=64.100     E(NOE )=29.403     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1614.316        E(kin)=794.665       temperature=991.062    |
 | Etotal =819.652    grad(E)=63.988     E(BOND)=249.409    E(ANGL)=340.547    |
 | E(IMPR)=96.075     E(VDW )=23.045     E(CDIH)=71.734     E(NOE )=38.841     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1591.830        E(kin)=818.191       temperature=1020.402   |
 | Etotal =773.639    grad(E)=61.064     E(BOND)=243.730    E(ANGL)=332.858    |
 | E(IMPR)=79.987     E(VDW )=21.429     E(CDIH)=78.899     E(NOE )=16.736     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1568.296        E(kin)=813.139       temperature=1014.102   |
 | Etotal =755.157    grad(E)=58.155     E(BOND)=207.915    E(ANGL)=367.124    |
 | E(IMPR)=62.356     E(VDW )=20.195     E(CDIH)=71.822     E(NOE )=25.745     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1581.544        E(kin)=802.493       temperature=1000.825   |
 | Etotal =779.051    grad(E)=61.017     E(BOND)=248.536    E(ANGL)=351.355    |
 | E(IMPR)=97.969     E(VDW )=20.402     E(CDIH)=44.330     E(NOE )=16.458     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1601.497        E(kin)=814.101       temperature=1015.301   |
 | Etotal =787.397    grad(E)=60.237     E(BOND)=202.958    E(ANGL)=393.467    |
 | E(IMPR)=83.035     E(VDW )=23.131     E(CDIH)=63.638     E(NOE )=21.167     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1615.397        E(kin)=817.182       temperature=1019.144   |
 | Etotal =798.215    grad(E)=62.315     E(BOND)=230.883    E(ANGL)=386.151    |
 | E(IMPR)=70.938     E(VDW )=21.647     E(CDIH)=71.365     E(NOE )=17.232     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1589.756        E(kin)=805.569       temperature=1004.661   |
 | Etotal =784.188    grad(E)=61.846     E(BOND)=249.512    E(ANGL)=341.628    |
 | E(IMPR)=74.525     E(VDW )=23.187     E(CDIH)=77.805     E(NOE )=17.530     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1572.897        E(kin)=787.464       temperature=982.082    |
 | Etotal =785.433    grad(E)=62.479     E(BOND)=232.267    E(ANGL)=367.667    |
 | E(IMPR)=91.303     E(VDW )=24.977     E(CDIH)=47.279     E(NOE )=21.940     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1540.534        E(kin)=811.175       temperature=1011.653   |
 | Etotal =729.359    grad(E)=60.054     E(BOND)=222.947    E(ANGL)=352.379    |
 | E(IMPR)=67.897     E(VDW )=23.053     E(CDIH)=45.405     E(NOE )=17.678     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1559.051        E(kin)=831.125       temperature=1036.533   |
 | Etotal =727.926    grad(E)=60.228     E(BOND)=239.961    E(ANGL)=331.236    |
 | E(IMPR)=78.101     E(VDW )=23.843     E(CDIH)=33.706     E(NOE )=21.080     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1571.232        E(kin)=790.342       temperature=985.671    |
 | Etotal =780.890    grad(E)=62.279     E(BOND)=240.326    E(ANGL)=378.871    |
 | E(IMPR)=73.383     E(VDW )=26.877     E(CDIH)=41.725     E(NOE )=19.707     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1581.390        E(kin)=780.015       temperature=972.791    |
 | Etotal =801.375    grad(E)=61.453     E(BOND)=252.073    E(ANGL)=392.373    |
 | E(IMPR)=63.715     E(VDW )=26.828     E(CDIH)=43.325     E(NOE )=23.062     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1561.610        E(kin)=783.418       temperature=977.036    |
 | Etotal =778.192    grad(E)=62.692     E(BOND)=257.678    E(ANGL)=350.701    |
 | E(IMPR)=82.993     E(VDW )=27.930     E(CDIH)=46.431     E(NOE )=12.460     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1566.329        E(kin)=829.323       temperature=1034.286   |
 | Etotal =737.006    grad(E)=60.160     E(BOND)=204.255    E(ANGL)=360.162    |
 | E(IMPR)=78.885     E(VDW )=29.079     E(CDIH)=40.724     E(NOE )=23.900     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1570.757        E(kin)=849.297       temperature=1059.197   |
 | Etotal =721.460    grad(E)=60.353     E(BOND)=214.882    E(ANGL)=328.971    |
 | E(IMPR)=80.175     E(VDW )=27.160     E(CDIH)=47.938     E(NOE )=22.334     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1580.221        E(kin)=824.806       temperature=1028.652   |
 | Etotal =755.415    grad(E)=61.218     E(BOND)=238.729    E(ANGL)=333.556    |
 | E(IMPR)=84.719     E(VDW )=26.869     E(CDIH)=57.993     E(NOE )=13.548     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1550.576        E(kin)=827.774       temperature=1032.353   |
 | Etotal =722.802    grad(E)=60.792     E(BOND)=221.466    E(ANGL)=348.586    |
 | E(IMPR)=64.056     E(VDW )=24.842     E(CDIH)=56.255     E(NOE )=7.596      |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1555.819        E(kin)=808.278       temperature=1008.040   |
 | Etotal =747.541    grad(E)=61.746     E(BOND)=231.499    E(ANGL)=362.478    |
 | E(IMPR)=72.797     E(VDW )=21.990     E(CDIH)=50.766     E(NOE )=8.011      |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1575.059        E(kin)=817.254       temperature=1019.234   |
 | Etotal =757.805    grad(E)=58.928     E(BOND)=218.081    E(ANGL)=368.784    |
 | E(IMPR)=90.584     E(VDW )=18.618     E(CDIH)=53.654     E(NOE )=8.084      |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1550.064        E(kin)=776.747       temperature=968.716    |
 | Etotal =773.317    grad(E)=62.217     E(BOND)=264.540    E(ANGL)=346.283    |
 | E(IMPR)=75.160     E(VDW )=17.887     E(CDIH)=53.669     E(NOE )=15.778     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1577.419        E(kin)=791.041       temperature=986.543    |
 | Etotal =786.378    grad(E)=63.615     E(BOND)=242.750    E(ANGL)=379.435    |
 | E(IMPR)=79.786     E(VDW )=16.732     E(CDIH)=49.316     E(NOE )=18.359     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1583.133        E(kin)=811.559       temperature=1012.132   |
 | Etotal =771.574    grad(E)=63.326     E(BOND)=246.539    E(ANGL)=344.196    |
 | E(IMPR)=94.917     E(VDW )=16.373     E(CDIH)=51.776     E(NOE )=17.772     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1544.132        E(kin)=834.881       temperature=1041.217   |
 | Etotal =709.251    grad(E)=60.998     E(BOND)=249.471    E(ANGL)=313.315    |
 | E(IMPR)=64.069     E(VDW )=15.565     E(CDIH)=50.781     E(NOE )=16.051     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1542.584        E(kin)=785.142       temperature=979.186    |
 | Etotal =757.442    grad(E)=64.887     E(BOND)=244.662    E(ANGL)=362.552    |
 | E(IMPR)=58.731     E(VDW )=15.071     E(CDIH)=55.724     E(NOE )=20.702     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1535.872        E(kin)=803.635       temperature=1002.249   |
 | Etotal =732.237    grad(E)=61.644     E(BOND)=228.257    E(ANGL)=354.744    |
 | E(IMPR)=67.545     E(VDW )=14.128     E(CDIH)=55.879     E(NOE )=11.684     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1542.549        E(kin)=789.895       temperature=985.113    |
 | Etotal =752.654    grad(E)=61.997     E(BOND)=206.696    E(ANGL)=379.460    |
 | E(IMPR)=93.053     E(VDW )=15.215     E(CDIH)=52.545     E(NOE )=5.685      |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1562.622        E(kin)=801.900       temperature=1000.085   |
 | Etotal =760.723    grad(E)=62.754     E(BOND)=235.643    E(ANGL)=335.234    |
 | E(IMPR)=93.868     E(VDW )=16.312     E(CDIH)=63.427     E(NOE )=16.238     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1546.466        E(kin)=809.711       temperature=1009.826   |
 | Etotal =736.756    grad(E)=62.657     E(BOND)=240.413    E(ANGL)=335.818    |
 | E(IMPR)=67.636     E(VDW )=19.213     E(CDIH)=52.801     E(NOE )=20.874     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1583.112        E(kin)=827.016       temperature=1031.409   |
 | Etotal =756.096    grad(E)=62.222     E(BOND)=223.002    E(ANGL)=350.712    |
 | E(IMPR)=88.117     E(VDW )=20.725     E(CDIH)=50.487     E(NOE )=23.054     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1557.140        E(kin)=807.932       temperature=1007.608   |
 | Etotal =749.208    grad(E)=63.249     E(BOND)=258.938    E(ANGL)=327.921    |
 | E(IMPR)=82.182     E(VDW )=18.110     E(CDIH)=52.934     E(NOE )=9.122      |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1557.946        E(kin)=778.902       temperature=971.404    |
 | Etotal =779.044    grad(E)=62.926     E(BOND)=245.861    E(ANGL)=364.036    |
 | E(IMPR)=93.791     E(VDW )=17.858     E(CDIH)=50.107     E(NOE )=7.390      |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1572.111        E(kin)=816.769       temperature=1018.629   |
 | Etotal =755.343    grad(E)=65.373     E(BOND)=248.646    E(ANGL)=349.827    |
 | E(IMPR)=79.990     E(VDW )=17.749     E(CDIH)=46.964     E(NOE )=12.167     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1571.027        E(kin)=802.176       temperature=1000.430   |
 | Etotal =768.851    grad(E)=65.739     E(BOND)=246.092    E(ANGL)=381.166    |
 | E(IMPR)=76.454     E(VDW )=16.622     E(CDIH)=38.872     E(NOE )=9.646      |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1564.362        E(kin)=788.479       temperature=983.348    |
 | Etotal =775.882    grad(E)=64.655     E(BOND)=261.677    E(ANGL)=337.963    |
 | E(IMPR)=99.271     E(VDW )=15.793     E(CDIH)=32.246     E(NOE )=28.932     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1573.213        E(kin)=826.346       temperature=1030.573   |
 | Etotal =746.867    grad(E)=59.387     E(BOND)=202.376    E(ANGL)=373.092    |
 | E(IMPR)=105.314    E(VDW )=17.334     E(CDIH)=25.252     E(NOE )=23.500     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1566.910        E(kin)=835.091       temperature=1041.479   |
 | Etotal =731.819    grad(E)=60.182     E(BOND)=214.404    E(ANGL)=355.769    |
 | E(IMPR)=96.342     E(VDW )=18.162     E(CDIH)=32.254     E(NOE )=14.888     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1549.932        E(kin)=816.079       temperature=1017.768   |
 | Etotal =733.853    grad(E)=62.591     E(BOND)=247.162    E(ANGL)=330.473    |
 | E(IMPR)=86.945     E(VDW )=17.345     E(CDIH)=31.574     E(NOE )=20.354     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1533.931        E(kin)=803.053       temperature=1001.523   |
 | Etotal =730.878    grad(E)=64.750     E(BOND)=265.302    E(ANGL)=344.246    |
 | E(IMPR)=62.235     E(VDW )=16.997     E(CDIH)=34.196     E(NOE )=7.902      |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1574.859        E(kin)=771.334       temperature=961.965    |
 | Etotal =803.525    grad(E)=65.578     E(BOND)=245.733    E(ANGL)=394.794    |
 | E(IMPR)=87.550     E(VDW )=16.610     E(CDIH)=32.634     E(NOE )=26.204     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1561.889        E(kin)=789.741       temperature=984.921    |
 | Etotal =772.148    grad(E)=64.833     E(BOND)=249.598    E(ANGL)=350.534    |
 | E(IMPR)=88.660     E(VDW )=17.149     E(CDIH)=36.417     E(NOE )=29.790     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1564.099        E(kin)=773.843       temperature=965.094    |
 | Etotal =790.256    grad(E)=65.938     E(BOND)=246.688    E(ANGL)=384.177    |
 | E(IMPR)=85.852     E(VDW )=17.942     E(CDIH)=33.604     E(NOE )=21.993     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1541.665        E(kin)=805.219       temperature=1004.224   |
 | Etotal =736.446    grad(E)=60.471     E(BOND)=216.168    E(ANGL)=351.503    |
 | E(IMPR)=97.721     E(VDW )=17.580     E(CDIH)=27.989     E(NOE )=25.485     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1549.696        E(kin)=810.009       temperature=1010.198   |
 | Etotal =739.687    grad(E)=60.503     E(BOND)=233.045    E(ANGL)=330.268    |
 | E(IMPR)=75.800     E(VDW )=15.965     E(CDIH)=21.312     E(NOE )=63.297     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1553.918        E(kin)=789.860       temperature=985.070    |
 | Etotal =764.059    grad(E)=66.210     E(BOND)=258.911    E(ANGL)=346.986    |
 | E(IMPR)=81.462     E(VDW )=15.988     E(CDIH)=29.056     E(NOE )=31.655     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1562.302        E(kin)=814.879       temperature=1016.272   |
 | Etotal =747.423    grad(E)=61.457     E(BOND)=212.588    E(ANGL)=377.930    |
 | E(IMPR)=80.584     E(VDW )=15.704     E(CDIH)=32.307     E(NOE )=28.310     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1569.762        E(kin)=790.545       temperature=985.924    |
 | Etotal =779.218    grad(E)=65.651     E(BOND)=247.524    E(ANGL)=366.562    |
 | E(IMPR)=92.359     E(VDW )=14.896     E(CDIH)=27.791     E(NOE )=30.087     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1579.213        E(kin)=804.596       temperature=1003.447   |
 | Etotal =774.618    grad(E)=61.890     E(BOND)=236.368    E(ANGL)=360.916    |
 | E(IMPR)=87.548     E(VDW )=14.344     E(CDIH)=33.231     E(NOE )=42.211     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1556.526        E(kin)=809.393       temperature=1009.430   |
 | Etotal =747.133    grad(E)=61.617     E(BOND)=247.392    E(ANGL)=352.072    |
 | E(IMPR)=69.596     E(VDW )=14.195     E(CDIH)=35.789     E(NOE )=28.090     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1575.402        E(kin)=795.087       temperature=991.589    |
 | Etotal =780.315    grad(E)=64.324     E(BOND)=259.561    E(ANGL)=363.610    |
 | E(IMPR)=88.533     E(VDW )=16.572     E(CDIH)=39.364     E(NOE )=12.673     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1538.851        E(kin)=837.546       temperature=1044.541   |
 | Etotal =701.305    grad(E)=59.380     E(BOND)=209.733    E(ANGL)=335.961    |
 | E(IMPR)=87.246     E(VDW )=15.980     E(CDIH)=33.620     E(NOE )=18.766     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1559.789        E(kin)=799.030       temperature=996.506    |
 | Etotal =760.759    grad(E)=60.910     E(BOND)=237.526    E(ANGL)=382.360    |
 | E(IMPR)=79.034     E(VDW )=15.770     E(CDIH)=29.440     E(NOE )=16.629     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1536.792        E(kin)=802.054       temperature=1000.277   |
 | Etotal =734.738    grad(E)=61.179     E(BOND)=236.419    E(ANGL)=343.783    |
 | E(IMPR)=92.605     E(VDW )=14.680     E(CDIH)=24.436     E(NOE )=22.815     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1565.762        E(kin)=783.311       temperature=976.903    |
 | Etotal =782.451    grad(E)=64.702     E(BOND)=281.910    E(ANGL)=346.114    |
 | E(IMPR)=86.837     E(VDW )=14.514     E(CDIH)=35.278     E(NOE )=17.798     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1550.187        E(kin)=815.707       temperature=1017.304   |
 | Etotal =734.480    grad(E)=62.939     E(BOND)=245.377    E(ANGL)=344.572    |
 | E(IMPR)=78.524     E(VDW )=15.357     E(CDIH)=31.112     E(NOE )=19.538     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1561.639        E(kin)=816.917       temperature=1018.814   |
 | Etotal =744.722    grad(E)=63.959     E(BOND)=270.508    E(ANGL)=319.784    |
 | E(IMPR)=72.665     E(VDW )=17.989     E(CDIH)=41.762     E(NOE )=22.013     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1563.500        E(kin)=814.426       temperature=1015.707   |
 | Etotal =749.075    grad(E)=62.735     E(BOND)=240.350    E(ANGL)=340.250    |
 | E(IMPR)=96.711     E(VDW )=18.059     E(CDIH)=37.326     E(NOE )=16.379     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1563.178        E(kin)=754.375       temperature=940.815    |
 | Etotal =808.803    grad(E)=63.695     E(BOND)=256.335    E(ANGL)=386.524    |
 | E(IMPR)=80.855     E(VDW )=19.772     E(CDIH)=51.188     E(NOE )=14.129     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1578.466        E(kin)=823.020       temperature=1026.425   |
 | Etotal =755.446    grad(E)=62.136     E(BOND)=252.738    E(ANGL)=326.987    |
 | E(IMPR)=92.161     E(VDW )=20.048     E(CDIH)=46.086     E(NOE )=17.426     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1596.065        E(kin)=774.374       temperature=965.756    |
 | Etotal =821.692    grad(E)=66.862     E(BOND)=233.737    E(ANGL)=420.685    |
 | E(IMPR)=72.422     E(VDW )=20.500     E(CDIH)=56.621     E(NOE )=17.725     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1601.426        E(kin)=845.270       temperature=1054.175   |
 | Etotal =756.155    grad(E)=62.209     E(BOND)=259.803    E(ANGL)=336.208    |
 | E(IMPR)=56.276     E(VDW )=22.719     E(CDIH)=61.324     E(NOE )=19.826     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1631.536        E(kin)=800.686       temperature=998.572    |
 | Etotal =830.850    grad(E)=65.708     E(BOND)=283.458    E(ANGL)=348.412    |
 | E(IMPR)=107.438    E(VDW )=24.136     E(CDIH)=55.677     E(NOE )=11.729     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1651.037        E(kin)=813.946       temperature=1015.108   |
 | Etotal =837.092    grad(E)=65.122     E(BOND)=283.801    E(ANGL)=370.395    |
 | E(IMPR)=79.640     E(VDW )=27.757     E(CDIH)=56.959     E(NOE )=18.539     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1615.005        E(kin)=789.004       temperature=984.002    |
 | Etotal =826.002    grad(E)=64.287     E(BOND)=253.406    E(ANGL)=367.077    |
 | E(IMPR)=114.067    E(VDW )=29.137     E(CDIH)=42.802     E(NOE )=19.512     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1615.416        E(kin)=781.515       temperature=974.662    |
 | Etotal =833.901    grad(E)=65.718     E(BOND)=282.756    E(ANGL)=363.003    |
 | E(IMPR)=83.539     E(VDW )=31.613     E(CDIH)=45.245     E(NOE )=27.745     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1631.315        E(kin)=778.406       temperature=970.785    |
 | Etotal =852.908    grad(E)=65.529     E(BOND)=268.722    E(ANGL)=392.332    |
 | E(IMPR)=103.209    E(VDW )=31.415     E(CDIH)=41.791     E(NOE )=15.439     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1654.047        E(kin)=795.723       temperature=992.382    |
 | Etotal =858.324    grad(E)=66.429     E(BOND)=286.459    E(ANGL)=382.693    |
 | E(IMPR)=89.763     E(VDW )=30.566     E(CDIH)=49.910     E(NOE )=18.933     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1641.546        E(kin)=816.947       temperature=1018.852   |
 | Etotal =824.598    grad(E)=65.041     E(BOND)=271.514    E(ANGL)=371.408    |
 | E(IMPR)=87.420     E(VDW )=32.910     E(CDIH)=38.516     E(NOE )=22.829     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1649.945        E(kin)=797.777       temperature=994.943    |
 | Etotal =852.168    grad(E)=64.134     E(BOND)=234.059    E(ANGL)=434.981    |
 | E(IMPR)=92.213     E(VDW )=34.122     E(CDIH)=34.723     E(NOE )=22.071     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1628.394        E(kin)=784.877       temperature=978.856    |
 | Etotal =843.517    grad(E)=64.006     E(BOND)=268.064    E(ANGL)=379.806    |
 | E(IMPR)=91.807     E(VDW )=35.735     E(CDIH)=37.440     E(NOE )=30.665     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1639.206        E(kin)=787.363       temperature=981.956    |
 | Etotal =851.843    grad(E)=67.210     E(BOND)=300.490    E(ANGL)=354.255    |
 | E(IMPR)=94.753     E(VDW )=36.947     E(CDIH)=41.398     E(NOE )=24.000     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1644.893        E(kin)=814.290       temperature=1015.537   |
 | Etotal =830.603    grad(E)=64.791     E(BOND)=245.589    E(ANGL)=397.197    |
 | E(IMPR)=85.450     E(VDW )=41.815     E(CDIH)=43.649     E(NOE )=16.902     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1663.837        E(kin)=777.612       temperature=969.795    |
 | Etotal =886.224    grad(E)=66.127     E(BOND)=266.723    E(ANGL)=425.771    |
 | E(IMPR)=93.979     E(VDW )=42.627     E(CDIH)=40.693     E(NOE )=16.430     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1652.289        E(kin)=848.817       temperature=1058.598   |
 | Etotal =803.472    grad(E)=64.973     E(BOND)=250.926    E(ANGL)=378.785    |
 | E(IMPR)=84.057     E(VDW )=40.881     E(CDIH)=35.253     E(NOE )=13.570     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1671.274        E(kin)=824.739       temperature=1028.569   |
 | Etotal =846.535    grad(E)=65.225     E(BOND)=278.656    E(ANGL)=356.558    |
 | E(IMPR)=109.538    E(VDW )=39.332     E(CDIH)=39.480     E(NOE )=22.972     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1683.891        E(kin)=820.527       temperature=1023.316   |
 | Etotal =863.364    grad(E)=64.344     E(BOND)=270.121    E(ANGL)=381.441    |
 | E(IMPR)=96.833     E(VDW )=38.699     E(CDIH)=50.459     E(NOE )=25.811     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1672.437        E(kin)=798.658       temperature=996.043    |
 | Etotal =873.778    grad(E)=67.885     E(BOND)=276.499    E(ANGL)=390.146    |
 | E(IMPR)=96.328     E(VDW )=41.969     E(CDIH)=41.008     E(NOE )=27.829     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1683.337        E(kin)=765.560       temperature=954.765    |
 | Etotal =917.776    grad(E)=69.278     E(BOND)=283.734    E(ANGL)=434.071    |
 | E(IMPR)=100.701    E(VDW )=42.631     E(CDIH)=40.823     E(NOE )=15.816     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1660.331        E(kin)=816.504       temperature=1018.298   |
 | Etotal =843.827    grad(E)=66.062     E(BOND)=294.556    E(ANGL)=359.154    |
 | E(IMPR)=81.679     E(VDW )=41.535     E(CDIH)=39.584     E(NOE )=27.319     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1670.466        E(kin)=819.771       temperature=1022.372   |
 | Etotal =850.696    grad(E)=66.186     E(BOND)=233.326    E(ANGL)=422.475    |
 | E(IMPR)=89.483     E(VDW )=41.399     E(CDIH)=41.967     E(NOE )=22.047     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1648.818        E(kin)=827.596       temperature=1032.132   |
 | Etotal =821.222    grad(E)=66.266     E(BOND)=261.461    E(ANGL)=380.756    |
 | E(IMPR)=83.363     E(VDW )=40.764     E(CDIH)=32.888     E(NOE )=21.990     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1635.208        E(kin)=822.857       temperature=1026.221   |
 | Etotal =812.352    grad(E)=66.348     E(BOND)=277.931    E(ANGL)=367.117    |
 | E(IMPR)=79.688     E(VDW )=38.321     E(CDIH)=32.569     E(NOE )=16.725     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1632.960        E(kin)=794.840       temperature=991.280    |
 | Etotal =838.121    grad(E)=67.194     E(BOND)=284.780    E(ANGL)=384.724    |
 | E(IMPR)=82.634     E(VDW )=35.893     E(CDIH)=35.016     E(NOE )=15.073     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1626.668        E(kin)=803.347       temperature=1001.890   |
 | Etotal =823.321    grad(E)=66.744     E(BOND)=287.989    E(ANGL)=384.399    |
 | E(IMPR)=66.728     E(VDW )=29.599     E(CDIH)=37.549     E(NOE )=17.058     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1619.845        E(kin)=761.397       temperature=949.572    |
 | Etotal =858.448    grad(E)=70.165     E(BOND)=300.957    E(ANGL)=416.072    |
 | E(IMPR)=66.869     E(VDW )=24.878     E(CDIH)=37.127     E(NOE )=12.544     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1617.712        E(kin)=836.610       temperature=1043.373   |
 | Etotal =781.103    grad(E)=64.647     E(BOND)=238.211    E(ANGL)=378.420    |
 | E(IMPR)=88.125     E(VDW )=22.416     E(CDIH)=40.490     E(NOE )=13.441     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1615.975        E(kin)=795.809       temperature=992.489    |
 | Etotal =820.166    grad(E)=64.133     E(BOND)=269.692    E(ANGL)=356.924    |
 | E(IMPR)=104.655    E(VDW )=21.618     E(CDIH)=49.815     E(NOE )=17.461     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1624.726        E(kin)=856.824       temperature=1068.583   |
 | Etotal =767.902    grad(E)=65.970     E(BOND)=256.164    E(ANGL)=337.804    |
 | E(IMPR)=77.327     E(VDW )=18.907     E(CDIH)=56.756     E(NOE )=20.945     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1637.091        E(kin)=792.181       temperature=987.964    |
 | Etotal =844.910    grad(E)=68.660     E(BOND)=294.613    E(ANGL)=376.607    |
 | E(IMPR)=68.443     E(VDW )=17.445     E(CDIH)=62.527     E(NOE )=25.275     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1623.758        E(kin)=810.272       temperature=1010.526   |
 | Etotal =813.486    grad(E)=66.223     E(BOND)=264.361    E(ANGL)=364.342    |
 | E(IMPR)=90.967     E(VDW )=17.231     E(CDIH)=61.659     E(NOE )=14.925     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1617.906        E(kin)=848.961       temperature=1058.777   |
 | Etotal =768.945    grad(E)=65.727     E(BOND)=264.330    E(ANGL)=335.175    |
 | E(IMPR)=84.294     E(VDW )=18.652     E(CDIH)=51.938     E(NOE )=14.555     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1599.435        E(kin)=779.636       temperature=972.319    |
 | Etotal =819.799    grad(E)=68.150     E(BOND)=268.704    E(ANGL)=371.567    |
 | E(IMPR)=101.558    E(VDW )=19.284     E(CDIH)=39.603     E(NOE )=19.082     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1604.700        E(kin)=813.655       temperature=1014.746   |
 | Etotal =791.045    grad(E)=65.705     E(BOND)=250.553    E(ANGL)=373.384    |
 | E(IMPR)=79.823     E(VDW )=18.555     E(CDIH)=48.389     E(NOE )=20.341     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1629.661        E(kin)=821.669       temperature=1024.740   |
 | Etotal =807.992    grad(E)=67.455     E(BOND)=259.092    E(ANGL)=352.657    |
 | E(IMPR)=100.480    E(VDW )=19.520     E(CDIH)=51.068     E(NOE )=25.175     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1587.013        E(kin)=793.146       temperature=989.167    |
 | Etotal =793.867    grad(E)=67.835     E(BOND)=264.381    E(ANGL)=343.798    |
 | E(IMPR)=99.020     E(VDW )=17.817     E(CDIH)=50.081     E(NOE )=18.770     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1617.969        E(kin)=806.596       temperature=1005.941   |
 | Etotal =811.374    grad(E)=68.367     E(BOND)=289.118    E(ANGL)=369.845    |
 | E(IMPR)=74.128     E(VDW )=18.417     E(CDIH)=43.205     E(NOE )=16.662     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1563.749        E(kin)=813.925       temperature=1015.082   |
 | Etotal =749.824    grad(E)=65.836     E(BOND)=271.045    E(ANGL)=325.416    |
 | E(IMPR)=82.434     E(VDW )=18.356     E(CDIH)=32.929     E(NOE )=19.644     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1561.208        E(kin)=812.070       temperature=1012.769   |
 | Etotal =749.138    grad(E)=65.512     E(BOND)=280.810    E(ANGL)=334.829    |
 | E(IMPR)=62.416     E(VDW )=19.652     E(CDIH)=32.291     E(NOE )=19.141     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1592.176        E(kin)=784.045       temperature=977.818    |
 | Etotal =808.131    grad(E)=68.209     E(BOND)=297.389    E(ANGL)=376.414    |
 | E(IMPR)=65.340     E(VDW )=19.067     E(CDIH)=35.094     E(NOE )=14.826     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1576.149        E(kin)=812.954       temperature=1013.872   |
 | Etotal =763.195    grad(E)=64.904     E(BOND)=255.054    E(ANGL)=350.228    |
 | E(IMPR)=82.415     E(VDW )=18.761     E(CDIH)=33.869     E(NOE )=22.868     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1596.127        E(kin)=787.052       temperature=981.567    |
 | Etotal =809.076    grad(E)=71.027     E(BOND)=293.748    E(ANGL)=377.851    |
 | E(IMPR)=73.143     E(VDW )=18.410     E(CDIH)=29.706     E(NOE )=16.219     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1566.739        E(kin)=839.709       temperature=1047.238   |
 | Etotal =727.031    grad(E)=62.620     E(BOND)=259.762    E(ANGL)=342.718    |
 | E(IMPR)=66.480     E(VDW )=17.361     E(CDIH)=23.496     E(NOE )=17.214     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1563.966        E(kin)=761.637       temperature=949.871    |
 | Etotal =802.330    grad(E)=68.587     E(BOND)=302.737    E(ANGL)=363.734    |
 | E(IMPR)=88.629     E(VDW )=15.568     E(CDIH)=22.263     E(NOE )=9.399      |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1531.817        E(kin)=782.455       temperature=975.835    |
 | Etotal =749.361    grad(E)=65.761     E(BOND)=275.978    E(ANGL)=344.946    |
 | E(IMPR)=72.895     E(VDW )=15.111     E(CDIH)=19.197     E(NOE )=21.234     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1587.306        E(kin)=769.747       temperature=959.985    |
 | Etotal =817.559    grad(E)=69.280     E(BOND)=269.501    E(ANGL)=391.936    |
 | E(IMPR)=82.900     E(VDW )=15.482     E(CDIH)=22.014     E(NOE )=35.727     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1579.555        E(kin)=789.426       temperature=984.529    |
 | Etotal =790.129    grad(E)=69.524     E(BOND)=275.347    E(ANGL)=374.875    |
 | E(IMPR)=79.030     E(VDW )=16.282     E(CDIH)=19.205     E(NOE )=25.391     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1598.295        E(kin)=783.098       temperature=976.636    |
 | Etotal =815.198    grad(E)=70.400     E(BOND)=297.386    E(ANGL)=345.260    |
 | E(IMPR)=96.936     E(VDW )=16.991     E(CDIH)=28.822     E(NOE )=29.802     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1592.467        E(kin)=820.546       temperature=1023.339   |
 | Etotal =771.921    grad(E)=67.670     E(BOND)=263.069    E(ANGL)=358.651    |
 | E(IMPR)=81.042     E(VDW )=15.852     E(CDIH)=32.100     E(NOE )=21.207     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1580.570        E(kin)=835.297       temperature=1041.737   |
 | Etotal =745.272    grad(E)=64.822     E(BOND)=265.913    E(ANGL)=331.709    |
 | E(IMPR)=75.209     E(VDW )=17.375     E(CDIH)=29.908     E(NOE )=25.158     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1580.133        E(kin)=809.588       temperature=1009.673   |
 | Etotal =770.545    grad(E)=65.689     E(BOND)=246.893    E(ANGL)=396.994    |
 | E(IMPR)=80.618     E(VDW )=15.740     E(CDIH)=19.413     E(NOE )=10.887     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1583.619        E(kin)=797.331       temperature=994.387    |
 | Etotal =786.288    grad(E)=66.004     E(BOND)=262.288    E(ANGL)=378.244    |
 | E(IMPR)=85.961     E(VDW )=14.006     E(CDIH)=23.962     E(NOE )=21.827     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1616.215        E(kin)=823.425       temperature=1026.930   |
 | Etotal =792.790    grad(E)=69.505     E(BOND)=308.628    E(ANGL)=336.180    |
 | E(IMPR)=74.307     E(VDW )=14.757     E(CDIH)=35.904     E(NOE )=23.014     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1578.114        E(kin)=832.383       temperature=1038.103   |
 | Etotal =745.730    grad(E)=66.603     E(BOND)=283.963    E(ANGL)=314.131    |
 | E(IMPR)=61.904     E(VDW )=14.874     E(CDIH)=40.487     E(NOE )=30.371     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1595.594        E(kin)=793.525       temperature=989.640    |
 | Etotal =802.069    grad(E)=69.522     E(BOND)=266.280    E(ANGL)=399.334    |
 | E(IMPR)=68.090     E(VDW )=15.364     E(CDIH)=29.865     E(NOE )=23.134     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1567.280        E(kin)=811.661       temperature=1012.259   |
 | Etotal =755.619    grad(E)=67.396     E(BOND)=286.954    E(ANGL)=340.035    |
 | E(IMPR)=68.497     E(VDW )=15.086     E(CDIH)=25.596     E(NOE )=19.450     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1553.545        E(kin)=775.446       temperature=967.094    |
 | Etotal =778.099    grad(E)=68.362     E(BOND)=283.242    E(ANGL)=353.084    |
 | E(IMPR)=85.566     E(VDW )=13.999     E(CDIH)=31.074     E(NOE )=11.133     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1552.049        E(kin)=807.005       temperature=1006.452   |
 | Etotal =745.044    grad(E)=66.062     E(BOND)=268.038    E(ANGL)=345.026    |
 | E(IMPR)=63.802     E(VDW )=14.743     E(CDIH)=29.037     E(NOE )=24.397     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1570.314        E(kin)=806.312       temperature=1005.588   |
 | Etotal =764.002    grad(E)=66.576     E(BOND)=290.422    E(ANGL)=342.523    |
 | E(IMPR)=70.650     E(VDW )=14.294     E(CDIH)=31.131     E(NOE )=14.982     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1593.388        E(kin)=771.394       temperature=962.040    |
 | Etotal =821.993    grad(E)=67.153     E(BOND)=278.148    E(ANGL)=389.093    |
 | E(IMPR)=84.150     E(VDW )=16.658     E(CDIH)=41.018     E(NOE )=12.927     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1590.341        E(kin)=808.067       temperature=1007.776   |
 | Etotal =782.274    grad(E)=66.073     E(BOND)=288.705    E(ANGL)=340.468    |
 | E(IMPR)=73.371     E(VDW )=19.528     E(CDIH)=45.537     E(NOE )=14.665     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1581.093        E(kin)=810.187       temperature=1010.421   |
 | Etotal =770.906    grad(E)=65.875     E(BOND)=278.937    E(ANGL)=332.039    |
 | E(IMPR)=75.967     E(VDW )=19.572     E(CDIH)=43.132     E(NOE )=21.258     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1607.929        E(kin)=825.167       temperature=1029.102   |
 | Etotal =782.763    grad(E)=66.420     E(BOND)=278.269    E(ANGL)=340.572    |
 | E(IMPR)=74.726     E(VDW )=18.417     E(CDIH)=42.190     E(NOE )=28.589     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1616.164        E(kin)=811.992       temperature=1012.671   |
 | Etotal =804.173    grad(E)=68.330     E(BOND)=297.654    E(ANGL)=323.817    |
 | E(IMPR)=74.026     E(VDW )=18.615     E(CDIH)=61.572     E(NOE )=28.488     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1614.761        E(kin)=821.003       temperature=1023.909   |
 | Etotal =793.758    grad(E)=69.015     E(BOND)=277.862    E(ANGL)=348.563    |
 | E(IMPR)=71.864     E(VDW )=18.042     E(CDIH)=58.806     E(NOE )=18.621     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1598.105        E(kin)=799.429       temperature=997.004    |
 | Etotal =798.676    grad(E)=68.477     E(BOND)=277.389    E(ANGL)=377.143    |
 | E(IMPR)=58.726     E(VDW )=18.127     E(CDIH)=55.689     E(NOE )=11.602     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1582.814        E(kin)=783.586       temperature=977.245    |
 | Etotal =799.229    grad(E)=68.289     E(BOND)=299.771    E(ANGL)=344.131    |
 | E(IMPR)=77.060     E(VDW )=16.927     E(CDIH)=40.537     E(NOE )=20.802     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1559.890        E(kin)=779.403       temperature=972.028    |
 | Etotal =780.487    grad(E)=66.954     E(BOND)=278.309    E(ANGL)=332.764    |
 | E(IMPR)=87.439     E(VDW )=18.601     E(CDIH)=40.635     E(NOE )=22.739     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1581.095        E(kin)=826.605       temperature=1030.897   |
 | Etotal =754.489    grad(E)=63.933     E(BOND)=265.932    E(ANGL)=322.804    |
 | E(IMPR)=95.347     E(VDW )=18.606     E(CDIH)=35.758     E(NOE )=16.043     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1590.817        E(kin)=796.659       temperature=993.549    |
 | Etotal =794.158    grad(E)=67.983     E(BOND)=282.145    E(ANGL)=349.187    |
 | E(IMPR)=88.328     E(VDW )=16.514     E(CDIH)=37.258     E(NOE )=20.726     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1586.279        E(kin)=789.021       temperature=984.023    |
 | Etotal =797.259    grad(E)=67.346     E(BOND)=293.223    E(ANGL)=352.674    |
 | E(IMPR)=79.987     E(VDW )=14.800     E(CDIH)=36.098     E(NOE )=20.477     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1579.483        E(kin)=762.793       temperature=951.313    |
 | Etotal =816.690    grad(E)=69.816     E(BOND)=291.921    E(ANGL)=352.399    |
 | E(IMPR)=77.819     E(VDW )=16.643     E(CDIH)=44.473     E(NOE )=33.436     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1579.016        E(kin)=806.330       temperature=1005.610   |
 | Etotal =772.686    grad(E)=66.585     E(BOND)=294.113    E(ANGL)=314.716    |
 | E(IMPR)=92.318     E(VDW )=16.423     E(CDIH)=37.279     E(NOE )=17.837     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1556.480        E(kin)=797.807       temperature=994.981    |
 | Etotal =758.673    grad(E)=67.393     E(BOND)=305.448    E(ANGL)=309.537    |
 | E(IMPR)=68.592     E(VDW )=16.311     E(CDIH)=39.383     E(NOE )=19.401     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1560.013        E(kin)=805.350       temperature=1004.388   |
 | Etotal =754.663    grad(E)=66.447     E(BOND)=252.153    E(ANGL)=357.888    |
 | E(IMPR)=79.627     E(VDW )=14.788     E(CDIH)=32.578     E(NOE )=17.628     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1567.962        E(kin)=785.768       temperature=979.966    |
 | Etotal =782.194    grad(E)=66.206     E(BOND)=272.530    E(ANGL)=356.194    |
 | E(IMPR)=96.491     E(VDW )=14.990     E(CDIH)=28.492     E(NOE )=13.497     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1583.343        E(kin)=799.303       temperature=996.847    |
 | Etotal =784.040    grad(E)=68.368     E(BOND)=260.212    E(ANGL)=366.086    |
 | E(IMPR)=86.715     E(VDW )=14.997     E(CDIH)=34.133     E(NOE )=21.896     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1580.304        E(kin)=738.113       temperature=920.533    |
 | Etotal =842.192    grad(E)=69.200     E(BOND)=290.992    E(ANGL)=379.259    |
 | E(IMPR)=89.015     E(VDW )=15.910     E(CDIH)=41.103     E(NOE )=25.913     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1575.615        E(kin)=804.447       temperature=1003.262   |
 | Etotal =771.168    grad(E)=65.387     E(BOND)=275.836    E(ANGL)=322.874    |
 | E(IMPR)=87.101     E(VDW )=17.262     E(CDIH)=41.534     E(NOE )=26.560     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1577.722        E(kin)=820.488       temperature=1023.267   |
 | Etotal =757.234    grad(E)=66.550     E(BOND)=239.650    E(ANGL)=357.154    |
 | E(IMPR)=86.037     E(VDW )=17.850     E(CDIH)=41.172     E(NOE )=15.371     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1619.545        E(kin)=818.961       temperature=1021.362   |
 | Etotal =800.585    grad(E)=68.808     E(BOND)=281.433    E(ANGL)=352.622    |
 | E(IMPR)=84.989     E(VDW )=17.966     E(CDIH)=32.062     E(NOE )=31.512     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1596.908        E(kin)=765.313       temperature=954.456    |
 | Etotal =831.595    grad(E)=67.166     E(BOND)=297.883    E(ANGL)=368.554    |
 | E(IMPR)=81.576     E(VDW )=17.657     E(CDIH)=43.906     E(NOE )=22.019     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1613.093        E(kin)=823.686       temperature=1027.256   |
 | Etotal =789.407    grad(E)=68.916     E(BOND)=249.266    E(ANGL)=379.457    |
 | E(IMPR)=82.045     E(VDW )=18.850     E(CDIH)=36.916     E(NOE )=22.873     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1581.090        E(kin)=796.297       temperature=993.098    |
 | Etotal =784.793    grad(E)=67.981     E(BOND)=299.522    E(ANGL)=326.953    |
 | E(IMPR)=69.533     E(VDW )=20.819     E(CDIH)=35.293     E(NOE )=32.673     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1593.603        E(kin)=824.707       temperature=1028.529   |
 | Etotal =768.896    grad(E)=66.384     E(BOND)=272.599    E(ANGL)=334.700    |
 | E(IMPR)=89.670     E(VDW )=21.470     E(CDIH)=27.788     E(NOE )=22.669     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1566.470        E(kin)=827.229       temperature=1031.675   |
 | Etotal =739.241    grad(E)=66.634     E(BOND)=259.344    E(ANGL)=342.760    |
 | E(IMPR)=75.642     E(VDW )=21.111     E(CDIH)=33.089     E(NOE )=7.295      |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1614.454        E(kin)=816.276       temperature=1018.015   |
 | Etotal =798.177    grad(E)=65.706     E(BOND)=255.957    E(ANGL)=371.623    |
 | E(IMPR)=99.880     E(VDW )=18.067     E(CDIH)=38.436     E(NOE )=14.214     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1576.299        E(kin)=808.869       temperature=1008.777   |
 | Etotal =767.430    grad(E)=67.838     E(BOND)=280.628    E(ANGL)=351.329    |
 | E(IMPR)=59.808     E(VDW )=16.140     E(CDIH)=35.314     E(NOE )=24.211     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1618.158        E(kin)=800.748       temperature=998.649    |
 | Etotal =817.410    grad(E)=69.298     E(BOND)=297.667    E(ANGL)=361.015    |
 | E(IMPR)=82.502     E(VDW )=17.620     E(CDIH)=36.651     E(NOE )=21.955     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1561.847        E(kin)=798.857       temperature=996.290    |
 | Etotal =762.990    grad(E)=64.479     E(BOND)=253.098    E(ANGL)=355.672    |
 | E(IMPR)=82.506     E(VDW )=17.314     E(CDIH)=36.702     E(NOE )=17.698     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1548.550        E(kin)=790.676       temperature=986.088    |
 | Etotal =757.874    grad(E)=66.550     E(BOND)=276.143    E(ANGL)=339.622    |
 | E(IMPR)=74.808     E(VDW )=16.108     E(CDIH)=35.944     E(NOE )=15.249     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1583.191        E(kin)=730.808       temperature=911.423    |
 | Etotal =852.383    grad(E)=70.406     E(BOND)=261.907    E(ANGL)=420.179    |
 | E(IMPR)=93.003     E(VDW )=16.008     E(CDIH)=32.858     E(NOE )=28.427     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1593.663        E(kin)=809.251       temperature=1009.253   |
 | Etotal =784.412    grad(E)=67.505     E(BOND)=268.722    E(ANGL)=350.705    |
 | E(IMPR)=94.107     E(VDW )=16.469     E(CDIH)=33.139     E(NOE )=21.270     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1582.081        E(kin)=794.231       temperature=990.521    |
 | Etotal =787.850    grad(E)=64.914     E(BOND)=285.130    E(ANGL)=345.997    |
 | E(IMPR)=69.844     E(VDW )=17.232     E(CDIH)=48.782     E(NOE )=20.864     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1567.349        E(kin)=838.270       temperature=1045.444   |
 | Etotal =729.079    grad(E)=64.747     E(BOND)=249.278    E(ANGL)=337.398    |
 | E(IMPR)=71.639     E(VDW )=19.434     E(CDIH)=35.671     E(NOE )=15.659     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1616.890        E(kin)=806.113       temperature=1005.340   |
 | Etotal =810.777    grad(E)=69.089     E(BOND)=291.289    E(ANGL)=336.823    |
 | E(IMPR)=95.555     E(VDW )=22.524     E(CDIH)=34.173     E(NOE )=30.413     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1603.889        E(kin)=789.126       temperature=984.154    |
 | Etotal =814.763    grad(E)=67.381     E(BOND)=294.930    E(ANGL)=372.472    |
 | E(IMPR)=73.016     E(VDW )=23.628     E(CDIH)=30.318     E(NOE )=20.399     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1591.371        E(kin)=792.084       temperature=987.844    |
 | Etotal =799.287    grad(E)=67.310     E(BOND)=282.823    E(ANGL)=359.556    |
 | E(IMPR)=69.751     E(VDW )=26.853     E(CDIH)=34.191     E(NOE )=26.113     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1623.050        E(kin)=844.008       temperature=1052.600   |
 | Etotal =779.042    grad(E)=63.995     E(BOND)=259.763    E(ANGL)=349.565    |
 | E(IMPR)=74.133     E(VDW )=30.010     E(CDIH)=42.115     E(NOE )=23.456     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1654.824        E(kin)=790.693       temperature=986.109    |
 | Etotal =864.130    grad(E)=68.191     E(BOND)=279.911    E(ANGL)=420.820    |
 | E(IMPR)=71.378     E(VDW )=32.512     E(CDIH)=43.100     E(NOE )=16.410     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1662.871        E(kin)=820.242       temperature=1022.960   |
 | Etotal =842.629    grad(E)=66.349     E(BOND)=288.817    E(ANGL)=358.066    |
 | E(IMPR)=85.610     E(VDW )=35.757     E(CDIH)=50.637     E(NOE )=23.743     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1645.883        E(kin)=817.221       temperature=1019.193   |
 | Etotal =828.662    grad(E)=66.330     E(BOND)=265.625    E(ANGL)=370.974    |
 | E(IMPR)=74.675     E(VDW )=33.180     E(CDIH)=57.750     E(NOE )=26.458     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1640.198        E(kin)=808.944       temperature=1008.870   |
 | Etotal =831.254    grad(E)=69.540     E(BOND)=280.788    E(ANGL)=375.254    |
 | E(IMPR)=78.253     E(VDW )=30.970     E(CDIH)=49.617     E(NOE )=16.372     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1636.621        E(kin)=788.619       temperature=983.522    |
 | Etotal =848.002    grad(E)=68.051     E(BOND)=305.933    E(ANGL)=340.839    |
 | E(IMPR)=98.453     E(VDW )=29.894     E(CDIH)=49.840     E(NOE )=23.042     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1628.705        E(kin)=778.963       temperature=971.480    |
 | Etotal =849.742    grad(E)=66.512     E(BOND)=308.907    E(ANGL)=356.571    |
 | E(IMPR)=72.423     E(VDW )=29.978     E(CDIH)=52.373     E(NOE )=29.490     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1586.276        E(kin)=816.982       temperature=1018.894   |
 | Etotal =769.295    grad(E)=64.974     E(BOND)=265.437    E(ANGL)=335.004    |
 | E(IMPR)=82.256     E(VDW )=25.932     E(CDIH)=35.610     E(NOE )=25.057     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1612.349        E(kin)=816.005       temperature=1017.676   |
 | Etotal =796.345    grad(E)=63.814     E(BOND)=273.995    E(ANGL)=368.088    |
 | E(IMPR)=71.381     E(VDW )=23.148     E(CDIH)=33.134     E(NOE )=26.599     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1584.181        E(kin)=803.359       temperature=1001.906   |
 | Etotal =780.822    grad(E)=64.651     E(BOND)=281.952    E(ANGL)=333.656    |
 | E(IMPR)=82.885     E(VDW )=21.364     E(CDIH)=29.521     E(NOE )=31.443     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1610.126        E(kin)=801.476       temperature=999.557    |
 | Etotal =808.650    grad(E)=62.983     E(BOND)=260.667    E(ANGL)=370.654    |
 | E(IMPR)=88.708     E(VDW )=23.586     E(CDIH)=45.814     E(NOE )=19.221     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1634.310        E(kin)=765.815       temperature=955.083    |
 | Etotal =868.495    grad(E)=66.798     E(BOND)=292.288    E(ANGL)=395.539    |
 | E(IMPR)=88.427     E(VDW )=24.858     E(CDIH)=50.148     E(NOE )=17.235     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1623.079        E(kin)=773.708       temperature=964.926    |
 | Etotal =849.371    grad(E)=68.583     E(BOND)=269.854    E(ANGL)=415.983    |
 | E(IMPR)=68.915     E(VDW )=26.849     E(CDIH)=46.909     E(NOE )=20.860     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1620.723        E(kin)=754.619       temperature=941.119    |
 | Etotal =866.104    grad(E)=68.587     E(BOND)=280.171    E(ANGL)=433.141    |
 | E(IMPR)=73.699     E(VDW )=29.718     E(CDIH)=40.093     E(NOE )=9.282      |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1619.946        E(kin)=787.519       temperature=982.150    |
 | Etotal =832.427    grad(E)=66.787     E(BOND)=292.573    E(ANGL)=394.000    |
 | E(IMPR)=73.379     E(VDW )=30.585     E(CDIH)=37.294     E(NOE )=4.597      |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1586.319        E(kin)=792.841       temperature=988.788    |
 | Etotal =793.477    grad(E)=64.930     E(BOND)=252.653    E(ANGL)=374.527    |
 | E(IMPR)=82.985     E(VDW )=34.178     E(CDIH)=37.947     E(NOE )=11.187     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1601.866        E(kin)=813.818       temperature=1014.949   |
 | Etotal =788.048    grad(E)=67.217     E(BOND)=287.803    E(ANGL)=339.069    |
 | E(IMPR)=78.376     E(VDW )=35.071     E(CDIH)=32.115     E(NOE )=15.613     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1598.316        E(kin)=823.039       temperature=1026.449   |
 | Etotal =775.277    grad(E)=64.839     E(BOND)=247.473    E(ANGL)=361.400    |
 | E(IMPR)=88.776     E(VDW )=32.505     E(CDIH)=34.851     E(NOE )=10.272     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1602.648        E(kin)=766.491       temperature=955.925    |
 | Etotal =836.157    grad(E)=65.324     E(BOND)=267.303    E(ANGL)=391.410    |
 | E(IMPR)=92.795     E(VDW )=29.831     E(CDIH)=33.393     E(NOE )=21.425     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1633.209        E(kin)=795.694       temperature=992.346    |
 | Etotal =837.515    grad(E)=66.319     E(BOND)=250.291    E(ANGL)=427.330    |
 | E(IMPR)=75.378     E(VDW )=26.420     E(CDIH)=30.499     E(NOE )=27.598     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1629.800        E(kin)=827.426       temperature=1031.920   |
 | Etotal =802.374    grad(E)=66.394     E(BOND)=282.541    E(ANGL)=355.593    |
 | E(IMPR)=79.929     E(VDW )=24.543     E(CDIH)=35.621     E(NOE )=24.147     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1606.377        E(kin)=783.865       temperature=977.594    |
 | Etotal =822.511    grad(E)=68.259     E(BOND)=319.865    E(ANGL)=350.626    |
 | E(IMPR)=71.012     E(VDW )=25.004     E(CDIH)=37.097     E(NOE )=18.908     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1603.569        E(kin)=796.127       temperature=992.886    |
 | Etotal =807.441    grad(E)=68.762     E(BOND)=271.619    E(ANGL)=400.109    |
 | E(IMPR)=72.692     E(VDW )=25.562     E(CDIH)=24.625     E(NOE )=12.834     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1615.605        E(kin)=790.018       temperature=985.267    |
 | Etotal =825.587    grad(E)=69.024     E(BOND)=266.839    E(ANGL)=417.134    |
 | E(IMPR)=70.986     E(VDW )=22.988     E(CDIH)=30.462     E(NOE )=17.177     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1639.305        E(kin)=813.724       temperature=1014.832   |
 | Etotal =825.580    grad(E)=68.389     E(BOND)=285.351    E(ANGL)=389.660    |
 | E(IMPR)=87.140     E(VDW )=20.121     E(CDIH)=34.799     E(NOE )=8.509      |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1597.636        E(kin)=804.015       temperature=1002.723   |
 | Etotal =793.621    grad(E)=65.693     E(BOND)=231.519    E(ANGL)=414.972    |
 | E(IMPR)=76.112     E(VDW )=18.884     E(CDIH)=32.945     E(NOE )=19.188     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1585.970        E(kin)=778.261       temperature=970.605    |
 | Etotal =807.708    grad(E)=65.766     E(BOND)=276.741    E(ANGL)=377.111    |
 | E(IMPR)=83.934     E(VDW )=17.370     E(CDIH)=34.416     E(NOE )=18.135     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1614.165        E(kin)=793.635       temperature=989.777    |
 | Etotal =820.531    grad(E)=69.003     E(BOND)=274.999    E(ANGL)=393.497    |
 | E(IMPR)=75.172     E(VDW )=18.428     E(CDIH)=36.666     E(NOE )=21.769     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1613.514        E(kin)=826.949       temperature=1031.324   |
 | Etotal =786.565    grad(E)=64.170     E(BOND)=255.406    E(ANGL)=366.576    |
 | E(IMPR)=88.524     E(VDW )=18.960     E(CDIH)=30.912     E(NOE )=26.188     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1584.339        E(kin)=820.819       temperature=1023.680   |
 | Etotal =763.520    grad(E)=62.940     E(BOND)=262.380    E(ANGL)=368.053    |
 | E(IMPR)=71.448     E(VDW )=18.049     E(CDIH)=29.439     E(NOE )=14.152     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1603.328        E(kin)=799.998       temperature=997.714    |
 | Etotal =803.330    grad(E)=67.791     E(BOND)=296.466    E(ANGL)=361.430    |
 | E(IMPR)=63.274     E(VDW )=15.621     E(CDIH)=41.661     E(NOE )=24.878     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1631.660        E(kin)=830.752       temperature=1036.068   |
 | Etotal =800.908    grad(E)=64.986     E(BOND)=248.117    E(ANGL)=374.016    |
 | E(IMPR)=93.068     E(VDW )=15.519     E(CDIH)=37.017     E(NOE )=33.172     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1596.234        E(kin)=762.471       temperature=950.911    |
 | Etotal =833.763    grad(E)=69.370     E(BOND)=294.218    E(ANGL)=388.243    |
 | E(IMPR)=91.955     E(VDW )=15.095     E(CDIH)=26.670     E(NOE )=17.582     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1588.319        E(kin)=828.282       temperature=1032.988   |
 | Etotal =760.037    grad(E)=64.067     E(BOND)=252.813    E(ANGL)=368.797    |
 | E(IMPR)=72.439     E(VDW )=16.076     E(CDIH)=37.790     E(NOE )=12.122     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1602.306        E(kin)=804.011       temperature=1002.719   |
 | Etotal =798.294    grad(E)=65.764     E(BOND)=279.823    E(ANGL)=353.666    |
 | E(IMPR)=86.522     E(VDW )=19.242     E(CDIH)=42.781     E(NOE )=16.262     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1600.146        E(kin)=798.898       temperature=996.341    |
 | Etotal =801.248    grad(E)=66.103     E(BOND)=279.145    E(ANGL)=373.205    |
 | E(IMPR)=75.162     E(VDW )=18.079     E(CDIH)=39.975     E(NOE )=15.683     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1599.881        E(kin)=816.902       temperature=1018.795   |
 | Etotal =782.979    grad(E)=67.023     E(BOND)=266.883    E(ANGL)=356.796    |
 | E(IMPR)=77.097     E(VDW )=17.257     E(CDIH)=43.682     E(NOE )=21.263     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2759.236        E(kin)=815.896       temperature=1017.540   |
 | Etotal =1943.341   grad(E)=146.041    E(BOND)=249.507    E(ANGL)=994.268    |
 | E(IMPR)=628.828    E(VDW )=16.069     E(CDIH)=31.821     E(NOE )=22.848     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1825.743        E(kin)=866.289       temperature=1080.388   |
 | Etotal =959.454    grad(E)=105.291    E(BOND)=230.469    E(ANGL)=501.096    |
 | E(IMPR)=159.254    E(VDW )=15.487     E(CDIH)=40.194     E(NOE )=12.954     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1723.805        E(kin)=779.332       temperature=971.939    |
 | Etotal =944.474    grad(E)=101.975    E(BOND)=292.339    E(ANGL)=445.849    |
 | E(IMPR)=135.097    E(VDW )=16.120     E(CDIH)=35.950     E(NOE )=19.118     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1717.659        E(kin)=812.013       temperature=1012.698   |
 | Etotal =905.646    grad(E)=97.554     E(BOND)=292.144    E(ANGL)=388.113    |
 | E(IMPR)=148.877    E(VDW )=16.067     E(CDIH)=41.863     E(NOE )=18.582     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1711.928        E(kin)=801.765       temperature=999.917    |
 | Etotal =910.163    grad(E)=100.480    E(BOND)=321.151    E(ANGL)=379.007    |
 | E(IMPR)=137.493    E(VDW )=15.753     E(CDIH)=40.272     E(NOE )=16.488     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1708.764        E(kin)=853.834       temperature=1064.855   |
 | Etotal =854.930    grad(E)=96.821     E(BOND)=253.991    E(ANGL)=405.635    |
 | E(IMPR)=130.075    E(VDW )=16.583     E(CDIH)=30.044     E(NOE )=18.601     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1718.609        E(kin)=747.912       temperature=932.755    |
 | Etotal =970.696    grad(E)=103.659    E(BOND)=274.778    E(ANGL)=486.881    |
 | E(IMPR)=139.282    E(VDW )=18.687     E(CDIH)=34.441     E(NOE )=16.628     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1725.214        E(kin)=819.544       temperature=1022.090   |
 | Etotal =905.670    grad(E)=98.091     E(BOND)=291.351    E(ANGL)=409.077    |
 | E(IMPR)=119.249    E(VDW )=19.587     E(CDIH)=40.733     E(NOE )=25.674     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1715.264        E(kin)=796.325       temperature=993.132    |
 | Etotal =918.939    grad(E)=96.556     E(BOND)=314.381    E(ANGL)=412.575    |
 | E(IMPR)=127.850    E(VDW )=18.310     E(CDIH)=29.488     E(NOE )=16.335     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1726.916        E(kin)=840.660       temperature=1048.425   |
 | Etotal =886.256    grad(E)=98.467     E(BOND)=271.567    E(ANGL)=410.234    |
 | E(IMPR)=126.087    E(VDW )=17.194     E(CDIH)=34.718     E(NOE )=26.456     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1708.755        E(kin)=855.154       temperature=1066.500   |
 | Etotal =853.601    grad(E)=96.595     E(BOND)=276.955    E(ANGL)=389.427    |
 | E(IMPR)=116.966    E(VDW )=16.982     E(CDIH)=41.070     E(NOE )=12.201     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1714.968        E(kin)=813.891       temperature=1015.040   |
 | Etotal =901.077    grad(E)=98.152     E(BOND)=288.501    E(ANGL)=407.569    |
 | E(IMPR)=129.039    E(VDW )=17.110     E(CDIH)=39.079     E(NOE )=19.780     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1718.089        E(kin)=811.783       temperature=1012.411   |
 | Etotal =906.306    grad(E)=96.070     E(BOND)=303.791    E(ANGL)=421.722    |
 | E(IMPR)=113.026    E(VDW )=15.915     E(CDIH)=36.486     E(NOE )=15.366     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1729.427        E(kin)=793.022       temperature=989.014    |
 | Etotal =936.405    grad(E)=103.628    E(BOND)=296.631    E(ANGL)=398.543    |
 | E(IMPR)=168.443    E(VDW )=14.766     E(CDIH)=42.474     E(NOE )=15.548     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1707.597        E(kin)=814.073       temperature=1015.266   |
 | Etotal =893.524    grad(E)=100.756    E(BOND)=292.395    E(ANGL)=385.656    |
 | E(IMPR)=147.959    E(VDW )=15.979     E(CDIH)=40.640     E(NOE )=10.896     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1707.888        E(kin)=796.650       temperature=993.538    |
 | Etotal =911.238    grad(E)=100.668    E(BOND)=262.628    E(ANGL)=427.537    |
 | E(IMPR)=151.764    E(VDW )=15.691     E(CDIH)=40.775     E(NOE )=12.843     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1705.844        E(kin)=764.448       temperature=953.377    |
 | Etotal =941.396    grad(E)=102.434    E(BOND)=306.089    E(ANGL)=411.197    |
 | E(IMPR)=147.917    E(VDW )=14.151     E(CDIH)=42.418     E(NOE )=19.623     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1709.466        E(kin)=769.262       temperature=959.381    |
 | Etotal =940.205    grad(E)=99.871     E(BOND)=256.487    E(ANGL)=455.310    |
 | E(IMPR)=147.815    E(VDW )=15.089     E(CDIH)=38.054     E(NOE )=27.450     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1737.154        E(kin)=808.608       temperature=1008.451   |
 | Etotal =928.546    grad(E)=100.224    E(BOND)=300.377    E(ANGL)=421.922    |
 | E(IMPR)=131.615    E(VDW )=16.024     E(CDIH)=36.351     E(NOE )=22.256     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1725.323        E(kin)=778.145       temperature=970.459    |
 | Etotal =947.178    grad(E)=101.367    E(BOND)=259.669    E(ANGL)=502.467    |
 | E(IMPR)=118.345    E(VDW )=15.265     E(CDIH)=36.230     E(NOE )=15.202     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1728.201        E(kin)=791.480       temperature=987.090    |
 | Etotal =936.722    grad(E)=103.772    E(BOND)=302.281    E(ANGL)=431.140    |
 | E(IMPR)=121.187    E(VDW )=15.127     E(CDIH)=41.824     E(NOE )=25.163     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1710.120        E(kin)=818.613       temperature=1020.929   |
 | Etotal =891.507    grad(E)=93.635     E(BOND)=315.406    E(ANGL)=403.518    |
 | E(IMPR)=100.951    E(VDW )=15.433     E(CDIH)=34.575     E(NOE )=21.625     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1723.019        E(kin)=816.178       temperature=1017.891   |
 | Etotal =906.841    grad(E)=99.765     E(BOND)=299.970    E(ANGL)=393.054    |
 | E(IMPR)=129.316    E(VDW )=15.893     E(CDIH)=34.039     E(NOE )=34.569     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1714.077        E(kin)=787.755       temperature=982.445    |
 | Etotal =926.321    grad(E)=97.112     E(BOND)=303.467    E(ANGL)=439.121    |
 | E(IMPR)=112.943    E(VDW )=16.605     E(CDIH)=36.302     E(NOE )=17.882     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1724.107        E(kin)=808.836       temperature=1008.736   |
 | Etotal =915.271    grad(E)=101.977    E(BOND)=295.296    E(ANGL)=428.022    |
 | E(IMPR)=117.664    E(VDW )=15.936     E(CDIH)=32.667     E(NOE )=25.686     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1713.566        E(kin)=846.350       temperature=1055.521   |
 | Etotal =867.216    grad(E)=95.989     E(BOND)=323.290    E(ANGL)=376.465    |
 | E(IMPR)=104.071    E(VDW )=15.659     E(CDIH)=31.537     E(NOE )=16.194     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1729.463        E(kin)=768.455       temperature=958.375    |
 | Etotal =961.007    grad(E)=102.520    E(BOND)=323.212    E(ANGL)=446.674    |
 | E(IMPR)=117.956    E(VDW )=15.844     E(CDIH)=39.555     E(NOE )=17.765     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1722.174        E(kin)=739.163       temperature=921.843    |
 | Etotal =983.011    grad(E)=102.173    E(BOND)=292.551    E(ANGL)=465.624    |
 | E(IMPR)=145.765    E(VDW )=15.173     E(CDIH)=42.026     E(NOE )=21.873     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1692.818        E(kin)=806.647       temperature=1006.005   |
 | Etotal =886.171    grad(E)=100.959    E(BOND)=291.299    E(ANGL)=404.170    |
 | E(IMPR)=120.635    E(VDW )=14.301     E(CDIH)=37.153     E(NOE )=18.615     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1715.002        E(kin)=801.477       temperature=999.558    |
 | Etotal =913.525    grad(E)=99.874     E(BOND)=313.072    E(ANGL)=419.341    |
 | E(IMPR)=114.672    E(VDW )=14.941     E(CDIH)=38.263     E(NOE )=13.236     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1713.284        E(kin)=798.938       temperature=996.391    |
 | Etotal =914.347    grad(E)=96.677     E(BOND)=292.232    E(ANGL)=441.553    |
 | E(IMPR)=96.014     E(VDW )=16.087     E(CDIH)=41.142     E(NOE )=27.319     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1697.431        E(kin)=787.808       temperature=982.511    |
 | Etotal =909.622    grad(E)=98.023     E(BOND)=335.650    E(ANGL)=391.671    |
 | E(IMPR)=115.138    E(VDW )=16.597     E(CDIH)=36.764     E(NOE )=13.802     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1710.449        E(kin)=789.134       temperature=984.164    |
 | Etotal =921.315    grad(E)=96.316     E(BOND)=277.566    E(ANGL)=477.037    |
 | E(IMPR)=100.839    E(VDW )=15.875     E(CDIH)=33.758     E(NOE )=16.239     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1698.573        E(kin)=799.795       temperature=997.461    |
 | Etotal =898.778    grad(E)=97.286     E(BOND)=313.889    E(ANGL)=432.519    |
 | E(IMPR)=83.516     E(VDW )=13.965     E(CDIH)=36.542     E(NOE )=18.348     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1712.331        E(kin)=762.686       temperature=951.180    |
 | Etotal =949.645    grad(E)=102.447    E(BOND)=318.551    E(ANGL)=462.035    |
 | E(IMPR)=98.609     E(VDW )=14.436     E(CDIH)=36.659     E(NOE )=19.357     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1703.208        E(kin)=828.767       temperature=1033.592   |
 | Etotal =874.441    grad(E)=94.122     E(BOND)=303.788    E(ANGL)=379.491    |
 | E(IMPR)=102.115    E(VDW )=13.486     E(CDIH)=39.451     E(NOE )=36.110     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1712.308        E(kin)=797.126       temperature=994.131    |
 | Etotal =915.182    grad(E)=95.888     E(BOND)=287.783    E(ANGL)=440.798    |
 | E(IMPR)=110.779    E(VDW )=13.650     E(CDIH)=36.664     E(NOE )=25.507     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1721.368        E(kin)=828.070       temperature=1032.723   |
 | Etotal =893.297    grad(E)=97.608     E(BOND)=275.904    E(ANGL)=446.303    |
 | E(IMPR)=94.052     E(VDW )=14.738     E(CDIH)=42.646     E(NOE )=19.655     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1716.804        E(kin)=823.111       temperature=1026.539   |
 | Etotal =893.693    grad(E)=94.867     E(BOND)=314.844    E(ANGL)=411.792    |
 | E(IMPR)=88.706     E(VDW )=15.721     E(CDIH)=48.116     E(NOE )=14.514     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1730.060        E(kin)=784.374       temperature=978.228    |
 | Etotal =945.686    grad(E)=100.670    E(BOND)=345.002    E(ANGL)=423.776    |
 | E(IMPR)=93.170     E(VDW )=15.803     E(CDIH)=44.893     E(NOE )=23.041     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1699.145        E(kin)=795.881       temperature=992.579    |
 | Etotal =903.263    grad(E)=98.742     E(BOND)=309.199    E(ANGL)=404.847    |
 | E(IMPR)=116.512    E(VDW )=17.145     E(CDIH)=38.710     E(NOE )=16.849     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1705.234        E(kin)=793.925       temperature=990.140    |
 | Etotal =911.309    grad(E)=100.115    E(BOND)=301.862    E(ANGL)=424.615    |
 | E(IMPR)=107.431    E(VDW )=19.185     E(CDIH)=30.404     E(NOE )=27.813     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1704.852        E(kin)=779.914       temperature=972.666    |
 | Etotal =924.937    grad(E)=95.007     E(BOND)=294.382    E(ANGL)=445.374    |
 | E(IMPR)=98.383     E(VDW )=19.460     E(CDIH)=32.984     E(NOE )=34.355     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1722.889        E(kin)=774.539       temperature=965.962    |
 | Etotal =948.351    grad(E)=98.065     E(BOND)=316.041    E(ANGL)=446.571    |
 | E(IMPR)=108.862    E(VDW )=20.832     E(CDIH)=31.288     E(NOE )=24.757     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1717.548        E(kin)=805.015       temperature=1003.971   |
 | Etotal =912.533    grad(E)=99.359     E(BOND)=302.140    E(ANGL)=442.018    |
 | E(IMPR)=91.383     E(VDW )=22.314     E(CDIH)=33.009     E(NOE )=21.668     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1707.275        E(kin)=797.158       temperature=994.171    |
 | Etotal =910.117    grad(E)=97.483     E(BOND)=318.261    E(ANGL)=417.850    |
 | E(IMPR)=101.755    E(VDW )=22.141     E(CDIH)=35.018     E(NOE )=15.091     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1710.084        E(kin)=785.174       temperature=979.226    |
 | Etotal =924.910    grad(E)=100.712    E(BOND)=338.530    E(ANGL)=398.431    |
 | E(IMPR)=106.016    E(VDW )=22.425     E(CDIH)=36.633     E(NOE )=22.876     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1722.547        E(kin)=774.994       temperature=966.530    |
 | Etotal =947.553    grad(E)=105.050    E(BOND)=314.597    E(ANGL)=454.073    |
 | E(IMPR)=104.199    E(VDW )=22.407     E(CDIH)=32.390     E(NOE )=19.886     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1707.224        E(kin)=839.076       temperature=1046.450   |
 | Etotal =868.147    grad(E)=99.582     E(BOND)=306.741    E(ANGL)=374.360    |
 | E(IMPR)=105.764    E(VDW )=22.826     E(CDIH)=33.019     E(NOE )=25.438     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1695.346        E(kin)=770.316       temperature=960.696    |
 | Etotal =925.030    grad(E)=99.456     E(BOND)=318.936    E(ANGL)=437.610    |
 | E(IMPR)=97.260     E(VDW )=24.868     E(CDIH)=32.206     E(NOE )=14.150     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1708.811        E(kin)=782.790       temperature=976.253    |
 | Etotal =926.021    grad(E)=100.611    E(BOND)=331.238    E(ANGL)=400.112    |
 | E(IMPR)=112.498    E(VDW )=23.825     E(CDIH)=38.280     E(NOE )=20.067     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1700.821        E(kin)=762.902       temperature=951.449    |
 | Etotal =937.919    grad(E)=102.508    E(BOND)=325.922    E(ANGL)=416.092    |
 | E(IMPR)=127.249    E(VDW )=25.147     E(CDIH)=28.163     E(NOE )=15.345     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1716.493        E(kin)=812.066       temperature=1012.764   |
 | Etotal =904.427    grad(E)=101.106    E(BOND)=337.174    E(ANGL)=387.781    |
 | E(IMPR)=111.559    E(VDW )=23.466     E(CDIH)=27.827     E(NOE )=16.620     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1707.080        E(kin)=758.365       temperature=945.791    |
 | Etotal =948.715    grad(E)=100.911    E(BOND)=323.820    E(ANGL)=423.633    |
 | E(IMPR)=117.767    E(VDW )=24.159     E(CDIH)=29.156     E(NOE )=30.179     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1710.036        E(kin)=809.432       temperature=1009.478   |
 | Etotal =900.604    grad(E)=101.647    E(BOND)=302.820    E(ANGL)=424.912    |
 | E(IMPR)=99.069     E(VDW )=23.228     E(CDIH)=27.095     E(NOE )=23.480     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1696.016        E(kin)=823.820       temperature=1027.423   |
 | Etotal =872.196    grad(E)=97.376     E(BOND)=324.417    E(ANGL)=319.395    |
 | E(IMPR)=157.388    E(VDW )=23.025     E(CDIH)=25.414     E(NOE )=22.559     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1705.732        E(kin)=800.945       temperature=998.894    |
 | Etotal =904.787    grad(E)=101.128    E(BOND)=315.331    E(ANGL)=409.906    |
 | E(IMPR)=110.425    E(VDW )=23.578     E(CDIH)=34.396     E(NOE )=11.151     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1697.154        E(kin)=804.273       temperature=1003.045   |
 | Etotal =892.881    grad(E)=98.597     E(BOND)=301.936    E(ANGL)=392.926    |
 | E(IMPR)=121.540    E(VDW )=25.406     E(CDIH)=37.378     E(NOE )=13.695     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1698.975        E(kin)=769.090       temperature=959.166    |
 | Etotal =929.885    grad(E)=101.766    E(BOND)=323.089    E(ANGL)=409.704    |
 | E(IMPR)=120.275    E(VDW )=26.406     E(CDIH)=38.453     E(NOE )=11.957     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1724.514        E(kin)=814.805       temperature=1016.180   |
 | Etotal =909.709    grad(E)=102.354    E(BOND)=314.370    E(ANGL)=415.423    |
 | E(IMPR)=96.665     E(VDW )=25.652     E(CDIH)=43.857     E(NOE )=13.743     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1714.847        E(kin)=810.512       temperature=1010.826   |
 | Etotal =904.335    grad(E)=100.586    E(BOND)=301.412    E(ANGL)=421.961    |
 | E(IMPR)=106.410    E(VDW )=25.971     E(CDIH)=37.082     E(NOE )=11.500     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1694.087        E(kin)=769.150       temperature=959.242    |
 | Etotal =924.936    grad(E)=100.396    E(BOND)=292.610    E(ANGL)=465.257    |
 | E(IMPR)=100.800    E(VDW )=27.841     E(CDIH)=29.177     E(NOE )=9.251      |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1713.871        E(kin)=812.480       temperature=1013.280   |
 | Etotal =901.391    grad(E)=97.767     E(BOND)=266.038    E(ANGL)=417.382    |
 | E(IMPR)=136.203    E(VDW )=27.778     E(CDIH)=36.155     E(NOE )=17.835     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1727.220        E(kin)=776.256       temperature=968.104    |
 | Etotal =950.963    grad(E)=99.329     E(BOND)=294.657    E(ANGL)=465.179    |
 | E(IMPR)=98.735     E(VDW )=25.678     E(CDIH)=43.158     E(NOE )=23.556     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1716.967        E(kin)=782.825       temperature=976.296    |
 | Etotal =934.142    grad(E)=102.265    E(BOND)=309.952    E(ANGL)=432.357    |
 | E(IMPR)=111.260    E(VDW )=24.389     E(CDIH)=43.319     E(NOE )=12.866     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1703.765        E(kin)=782.403       temperature=975.770    |
 | Etotal =921.362    grad(E)=99.779     E(BOND)=335.310    E(ANGL)=407.851    |
 | E(IMPR)=108.533    E(VDW )=22.414     E(CDIH)=30.335     E(NOE )=16.918     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1701.357        E(kin)=807.919       temperature=1007.592   |
 | Etotal =893.437    grad(E)=100.159    E(BOND)=321.769    E(ANGL)=398.611    |
 | E(IMPR)=103.579    E(VDW )=20.630     E(CDIH)=29.515     E(NOE )=19.334     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1712.526        E(kin)=788.885       temperature=983.853    |
 | Etotal =923.642    grad(E)=101.696    E(BOND)=305.722    E(ANGL)=427.302    |
 | E(IMPR)=105.947    E(VDW )=20.206     E(CDIH)=40.835     E(NOE )=23.630     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1710.668        E(kin)=833.855       temperature=1039.938   |
 | Etotal =876.813    grad(E)=97.099     E(BOND)=288.317    E(ANGL)=402.606    |
 | E(IMPR)=114.915    E(VDW )=17.675     E(CDIH)=35.432     E(NOE )=17.868     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1683.520        E(kin)=837.346       temperature=1044.292   |
 | Etotal =846.174    grad(E)=92.996     E(BOND)=290.667    E(ANGL)=394.432    |
 | E(IMPR)=89.050     E(VDW )=17.246     E(CDIH)=40.063     E(NOE )=14.716     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1721.096        E(kin)=808.453       temperature=1008.258   |
 | Etotal =912.643    grad(E)=99.456     E(BOND)=327.277    E(ANGL)=398.891    |
 | E(IMPR)=103.166    E(VDW )=15.391     E(CDIH)=49.724     E(NOE )=18.195     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1744.948        E(kin)=796.496       temperature=993.345    |
 | Etotal =948.453    grad(E)=103.473    E(BOND)=332.578    E(ANGL)=440.680    |
 | E(IMPR)=101.199    E(VDW )=14.833     E(CDIH)=49.174     E(NOE )=9.990      |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1736.730        E(kin)=776.560       temperature=968.483    |
 | Etotal =960.170    grad(E)=102.069    E(BOND)=343.700    E(ANGL)=439.827    |
 | E(IMPR)=92.524     E(VDW )=15.022     E(CDIH)=43.100     E(NOE )=25.996     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1731.332        E(kin)=800.688       temperature=998.573    |
 | Etotal =930.645    grad(E)=101.905    E(BOND)=340.141    E(ANGL)=417.201    |
 | E(IMPR)=92.563     E(VDW )=14.840     E(CDIH)=46.140     E(NOE )=19.761     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1735.850        E(kin)=786.917       temperature=981.399    |
 | Etotal =948.934    grad(E)=104.153    E(BOND)=302.280    E(ANGL)=468.874    |
 | E(IMPR)=106.135    E(VDW )=16.380     E(CDIH)=37.689     E(NOE )=17.575     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1714.887        E(kin)=797.578       temperature=994.695    |
 | Etotal =917.309    grad(E)=102.667    E(BOND)=307.851    E(ANGL)=432.675    |
 | E(IMPR)=95.493     E(VDW )=17.827     E(CDIH)=42.151     E(NOE )=21.313     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1703.316        E(kin)=823.132       temperature=1026.564   |
 | Etotal =880.184    grad(E)=96.379     E(BOND)=259.123    E(ANGL)=407.055    |
 | E(IMPR)=130.386    E(VDW )=18.622     E(CDIH)=42.737     E(NOE )=22.262     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1715.690        E(kin)=838.695       temperature=1045.974   |
 | Etotal =876.995    grad(E)=97.723     E(BOND)=311.751    E(ANGL)=389.942    |
 | E(IMPR)=105.103    E(VDW )=20.592     E(CDIH)=35.733     E(NOE )=13.873     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1711.439        E(kin)=813.844       temperature=1014.982   |
 | Etotal =897.595    grad(E)=98.728     E(BOND)=291.469    E(ANGL)=423.182    |
 | E(IMPR)=112.190    E(VDW )=22.532     E(CDIH)=32.909     E(NOE )=15.312     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1729.937        E(kin)=829.543       temperature=1034.561   |
 | Etotal =900.394    grad(E)=99.094     E(BOND)=294.264    E(ANGL)=430.033    |
 | E(IMPR)=97.550     E(VDW )=23.324     E(CDIH)=35.047     E(NOE )=20.176     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1728.357        E(kin)=791.398       temperature=986.988    |
 | Etotal =936.958    grad(E)=99.659     E(BOND)=305.844    E(ANGL)=437.092    |
 | E(IMPR)=106.730    E(VDW )=22.600     E(CDIH)=40.512     E(NOE )=24.180     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1716.740        E(kin)=787.688       temperature=982.361    |
 | Etotal =929.051    grad(E)=104.307    E(BOND)=309.686    E(ANGL)=427.372    |
 | E(IMPR)=112.768    E(VDW )=20.944     E(CDIH)=32.790     E(NOE )=25.492     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1712.935        E(kin)=804.570       temperature=1003.415   |
 | Etotal =908.365    grad(E)=101.876    E(BOND)=325.043    E(ANGL)=422.411    |
 | E(IMPR)=99.903     E(VDW )=18.651     E(CDIH)=29.273     E(NOE )=13.085     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1708.660        E(kin)=799.187       temperature=996.701    |
 | Etotal =909.473    grad(E)=101.663    E(BOND)=331.438    E(ANGL)=405.244    |
 | E(IMPR)=99.431     E(VDW )=18.093     E(CDIH)=30.121     E(NOE )=25.147     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1693.467        E(kin)=802.833       temperature=1001.249   |
 | Etotal =890.634    grad(E)=100.775    E(BOND)=294.097    E(ANGL)=424.588    |
 | E(IMPR)=110.445    E(VDW )=16.204     E(CDIH)=27.333     E(NOE )=17.966     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1713.215        E(kin)=847.802       temperature=1057.332   |
 | Etotal =865.413    grad(E)=96.607     E(BOND)=262.482    E(ANGL)=449.881    |
 | E(IMPR)=91.002     E(VDW )=15.106     E(CDIH)=28.225     E(NOE )=18.718     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1705.291        E(kin)=804.648       temperature=1003.513   |
 | Etotal =900.642    grad(E)=102.329    E(BOND)=317.223    E(ANGL)=425.569    |
 | E(IMPR)=95.392     E(VDW )=15.256     E(CDIH)=30.715     E(NOE )=16.487     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1699.498        E(kin)=808.987       temperature=1008.924   |
 | Etotal =890.511    grad(E)=98.757     E(BOND)=292.042    E(ANGL)=403.423    |
 | E(IMPR)=120.436    E(VDW )=13.443     E(CDIH)=36.289     E(NOE )=24.877     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1716.675        E(kin)=812.903       temperature=1013.807   |
 | Etotal =903.772    grad(E)=99.388     E(BOND)=309.810    E(ANGL)=409.431    |
 | E(IMPR)=95.896     E(VDW )=14.201     E(CDIH)=40.378     E(NOE )=34.056     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1697.721        E(kin)=808.626       temperature=1008.474   |
 | Etotal =889.095    grad(E)=99.050     E(BOND)=276.534    E(ANGL)=395.034    |
 | E(IMPR)=134.254    E(VDW )=14.739     E(CDIH)=37.190     E(NOE )=31.344     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1719.335        E(kin)=818.679       temperature=1021.012   |
 | Etotal =900.655    grad(E)=97.341     E(BOND)=290.519    E(ANGL)=403.880    |
 | E(IMPR)=127.454    E(VDW )=15.552     E(CDIH)=37.204     E(NOE )=26.046     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1701.140        E(kin)=819.757       temperature=1022.356   |
 | Etotal =881.382    grad(E)=99.441     E(BOND)=272.996    E(ANGL)=406.039    |
 | E(IMPR)=132.800    E(VDW )=15.769     E(CDIH)=32.050     E(NOE )=21.728     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1696.802        E(kin)=818.605       temperature=1020.919   |
 | Etotal =878.197    grad(E)=93.359     E(BOND)=283.165    E(ANGL)=386.503    |
 | E(IMPR)=124.926    E(VDW )=14.735     E(CDIH)=45.564     E(NOE )=23.304     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1691.487        E(kin)=835.025       temperature=1041.397   |
 | Etotal =856.462    grad(E)=94.376     E(BOND)=328.007    E(ANGL)=370.934    |
 | E(IMPR)=87.053     E(VDW )=15.115     E(CDIH)=38.447     E(NOE )=16.906     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1697.030        E(kin)=849.344       temperature=1059.255   |
 | Etotal =847.686    grad(E)=94.853     E(BOND)=272.925    E(ANGL)=387.906    |
 | E(IMPR)=121.293    E(VDW )=15.670     E(CDIH)=26.452     E(NOE )=23.440     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1713.047        E(kin)=791.946       temperature=987.671    |
 | Etotal =921.101    grad(E)=100.229    E(BOND)=325.185    E(ANGL)=411.017    |
 | E(IMPR)=120.785    E(VDW )=14.857     E(CDIH)=28.236     E(NOE )=21.022     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1693.009        E(kin)=854.588       temperature=1065.794   |
 | Etotal =838.421    grad(E)=93.849     E(BOND)=289.481    E(ANGL)=356.304    |
 | E(IMPR)=108.226    E(VDW )=14.753     E(CDIH)=33.598     E(NOE )=36.059     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1677.679        E(kin)=833.876       temperature=1039.963   |
 | Etotal =843.803    grad(E)=91.406     E(BOND)=284.408    E(ANGL)=382.671    |
 | E(IMPR)=112.049    E(VDW )=14.171     E(CDIH)=32.293     E(NOE )=18.211     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1685.355        E(kin)=793.686       temperature=989.841    |
 | Etotal =891.669    grad(E)=96.375     E(BOND)=295.532    E(ANGL)=412.274    |
 | E(IMPR)=117.466    E(VDW )=16.092     E(CDIH)=28.110     E(NOE )=22.196     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1674.223        E(kin)=822.007       temperature=1025.162   |
 | Etotal =852.216    grad(E)=94.690     E(BOND)=296.859    E(ANGL)=407.298    |
 | E(IMPR)=91.883     E(VDW )=17.774     E(CDIH)=27.476     E(NOE )=10.926     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1673.918        E(kin)=825.497       temperature=1029.514   |
 | Etotal =848.422    grad(E)=95.593     E(BOND)=308.922    E(ANGL)=381.684    |
 | E(IMPR)=95.728     E(VDW )=17.745     E(CDIH)=25.050     E(NOE )=19.293     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1687.911        E(kin)=812.642       temperature=1013.483   |
 | Etotal =875.269    grad(E)=97.995     E(BOND)=302.000    E(ANGL)=390.758    |
 | E(IMPR)=115.777    E(VDW )=17.566     E(CDIH)=28.561     E(NOE )=20.607     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1701.502        E(kin)=755.339       temperature=942.017    |
 | Etotal =946.163    grad(E)=100.092    E(BOND)=319.115    E(ANGL)=447.274    |
 | E(IMPR)=122.809    E(VDW )=15.504     E(CDIH)=29.000     E(NOE )=12.462     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1668.012        E(kin)=793.633       temperature=989.775    |
 | Etotal =874.379    grad(E)=96.923     E(BOND)=338.832    E(ANGL)=363.251    |
 | E(IMPR)=109.041    E(VDW )=14.112     E(CDIH)=28.989     E(NOE )=20.154     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1685.147        E(kin)=802.063       temperature=1000.289   |
 | Etotal =883.084    grad(E)=97.221     E(BOND)=318.944    E(ANGL)=398.375    |
 | E(IMPR)=114.261    E(VDW )=13.363     E(CDIH)=22.812     E(NOE )=15.329     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1659.090        E(kin)=793.506       temperature=989.616    |
 | Etotal =865.585    grad(E)=97.314     E(BOND)=307.197    E(ANGL)=391.021    |
 | E(IMPR)=113.672    E(VDW )=14.047     E(CDIH)=26.992     E(NOE )=12.655     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1672.618        E(kin)=861.868       temperature=1074.874   |
 | Etotal =810.750    grad(E)=91.240     E(BOND)=272.082    E(ANGL)=390.692    |
 | E(IMPR)=94.470     E(VDW )=14.457     E(CDIH)=25.305     E(NOE )=13.743     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1702.463        E(kin)=829.154       temperature=1034.075   |
 | Etotal =873.309    grad(E)=96.117     E(BOND)=300.460    E(ANGL)=384.353    |
 | E(IMPR)=121.241    E(VDW )=13.594     E(CDIH)=25.319     E(NOE )=28.341     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1706.051        E(kin)=839.618       temperature=1047.125   |
 | Etotal =866.433    grad(E)=97.001     E(BOND)=271.280    E(ANGL)=428.663    |
 | E(IMPR)=107.691    E(VDW )=13.836     E(CDIH)=21.716     E(NOE )=23.248     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1677.961        E(kin)=853.761       temperature=1064.763   |
 | Etotal =824.200    grad(E)=94.469     E(BOND)=271.305    E(ANGL)=382.380    |
 | E(IMPR)=115.897    E(VDW )=13.974     E(CDIH)=27.476     E(NOE )=13.169     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1665.976        E(kin)=784.976       temperature=978.979    |
 | Etotal =881.000    grad(E)=92.139     E(BOND)=285.721    E(ANGL)=437.983    |
 | E(IMPR)=91.030     E(VDW )=14.095     E(CDIH)=31.513     E(NOE )=20.657     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1666.400        E(kin)=764.793       temperature=953.807    |
 | Etotal =901.607    grad(E)=96.402     E(BOND)=311.033    E(ANGL)=424.075    |
 | E(IMPR)=113.494    E(VDW )=13.900     E(CDIH)=24.242     E(NOE )=14.863     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1678.021        E(kin)=788.139       temperature=982.923    |
 | Etotal =889.882    grad(E)=95.268     E(BOND)=326.655    E(ANGL)=395.316    |
 | E(IMPR)=109.819    E(VDW )=15.263     E(CDIH)=28.630     E(NOE )=14.200     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1690.550        E(kin)=846.851       temperature=1056.145   |
 | Etotal =843.699    grad(E)=96.183     E(BOND)=295.487    E(ANGL)=383.829    |
 | E(IMPR)=97.997     E(VDW )=15.730     E(CDIH)=33.738     E(NOE )=16.918     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1692.292        E(kin)=804.160       temperature=1002.904   |
 | Etotal =888.133    grad(E)=96.678     E(BOND)=325.949    E(ANGL)=379.642    |
 | E(IMPR)=116.367    E(VDW )=15.354     E(CDIH)=32.492     E(NOE )=18.327     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1691.293        E(kin)=839.775       temperature=1047.321   |
 | Etotal =851.518    grad(E)=92.335     E(BOND)=291.876    E(ANGL)=398.227    |
 | E(IMPR)=91.851     E(VDW )=13.991     E(CDIH)=35.989     E(NOE )=19.584     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1712.476        E(kin)=846.169       temperature=1055.295   |
 | Etotal =866.308    grad(E)=97.461     E(BOND)=262.158    E(ANGL)=435.855    |
 | E(IMPR)=93.405     E(VDW )=13.247     E(CDIH)=38.236     E(NOE )=23.408     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1701.087        E(kin)=825.021       temperature=1028.920   |
 | Etotal =876.066    grad(E)=98.179     E(BOND)=296.372    E(ANGL)=405.437    |
 | E(IMPR)=108.963    E(VDW )=14.614     E(CDIH)=33.343     E(NOE )=17.337     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1713.396        E(kin)=786.157       temperature=980.451    |
 | Etotal =927.239    grad(E)=103.053    E(BOND)=284.844    E(ANGL)=452.991    |
 | E(IMPR)=107.068    E(VDW )=15.207     E(CDIH)=35.677     E(NOE )=31.452     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1709.979        E(kin)=803.763       temperature=1002.409   |
 | Etotal =906.216    grad(E)=101.777    E(BOND)=306.616    E(ANGL)=437.810    |
 | E(IMPR)=90.182     E(VDW )=15.634     E(CDIH)=41.567     E(NOE )=14.408     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1709.964        E(kin)=857.944       temperature=1069.981   |
 | Etotal =852.019    grad(E)=94.018     E(BOND)=298.694    E(ANGL)=396.499    |
 | E(IMPR)=90.238     E(VDW )=15.509     E(CDIH)=35.322     E(NOE )=15.758     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1724.749        E(kin)=840.433       temperature=1048.141   |
 | Etotal =884.316    grad(E)=95.934     E(BOND)=300.732    E(ANGL)=426.181    |
 | E(IMPR)=83.578     E(VDW )=15.290     E(CDIH)=35.645     E(NOE )=22.891     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1718.086        E(kin)=764.817       temperature=953.838    |
 | Etotal =953.268    grad(E)=102.495    E(BOND)=324.311    E(ANGL)=455.146    |
 | E(IMPR)=98.118     E(VDW )=15.158     E(CDIH)=36.979     E(NOE )=23.556     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1689.964        E(kin)=826.917       temperature=1031.285   |
 | Etotal =863.048    grad(E)=94.090     E(BOND)=284.129    E(ANGL)=423.476    |
 | E(IMPR)=91.467     E(VDW )=16.055     E(CDIH)=32.350     E(NOE )=15.570     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1691.454        E(kin)=805.851       temperature=1005.013   |
 | Etotal =885.603    grad(E)=94.946     E(BOND)=324.626    E(ANGL)=406.029    |
 | E(IMPR)=79.648     E(VDW )=15.387     E(CDIH)=40.370     E(NOE )=19.545     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1702.507        E(kin)=775.433       temperature=967.078    |
 | Etotal =927.074    grad(E)=98.017     E(BOND)=358.583    E(ANGL)=399.571    |
 | E(IMPR)=98.761     E(VDW )=14.489     E(CDIH)=37.774     E(NOE )=17.896     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1716.867        E(kin)=805.701       temperature=1004.826   |
 | Etotal =911.166    grad(E)=101.250    E(BOND)=342.788    E(ANGL)=403.637    |
 | E(IMPR)=93.511     E(VDW )=14.529     E(CDIH)=34.061     E(NOE )=22.640     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1685.628        E(kin)=859.169       temperature=1071.508   |
 | Etotal =826.459    grad(E)=94.175     E(BOND)=293.717    E(ANGL)=350.321    |
 | E(IMPR)=122.176    E(VDW )=13.783     E(CDIH)=35.843     E(NOE )=10.621     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1699.015        E(kin)=835.344       temperature=1041.794   |
 | Etotal =863.672    grad(E)=94.524     E(BOND)=292.887    E(ANGL)=404.641    |
 | E(IMPR)=108.071    E(VDW )=13.515     E(CDIH)=34.523     E(NOE )=10.035     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1684.512        E(kin)=790.151       temperature=985.433    |
 | Etotal =894.360    grad(E)=98.308     E(BOND)=315.018    E(ANGL)=406.091    |
 | E(IMPR)=115.698    E(VDW )=12.618     E(CDIH)=27.999     E(NOE )=16.936     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1679.755        E(kin)=779.004       temperature=971.531    |
 | Etotal =900.751    grad(E)=101.692    E(BOND)=303.308    E(ANGL)=446.113    |
 | E(IMPR)=98.159     E(VDW )=11.056     E(CDIH)=26.407     E(NOE )=15.709     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1685.601        E(kin)=807.945       temperature=1007.625   |
 | Etotal =877.655    grad(E)=99.156     E(BOND)=277.448    E(ANGL)=449.644    |
 | E(IMPR)=98.662     E(VDW )=11.250     E(CDIH)=26.484     E(NOE )=14.167     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1695.549        E(kin)=790.227       temperature=985.528    |
 | Etotal =905.321    grad(E)=103.449    E(BOND)=308.880    E(ANGL)=418.652    |
 | E(IMPR)=114.301    E(VDW )=11.491     E(CDIH)=30.902     E(NOE )=21.096     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1688.107        E(kin)=811.707       temperature=1012.317   |
 | Etotal =876.399    grad(E)=99.977     E(BOND)=282.954    E(ANGL)=418.581    |
 | E(IMPR)=103.042    E(VDW )=13.974     E(CDIH)=36.383     E(NOE )=21.465     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3163.008        E(kin)=777.464       temperature=969.610    |
 | Etotal =2385.544   grad(E)=123.195    E(BOND)=322.241    E(ANGL)=394.844    |
 | E(IMPR)=126.562    E(VDW )=8.676      E(CDIH)=1511.133   E(NOE )=22.089     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1467.036        E(kin)=766.534       temperature=955.978    |
 | Etotal =700.502    grad(E)=73.353     E(BOND)=173.006    E(ANGL)=321.048    |
 | E(IMPR)=62.655     E(VDW )=10.263     E(CDIH)=59.829     E(NOE )=73.701     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00629     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1470.491        E(kin)=766.534       temperature=955.978    |
 | Etotal =703.957    grad(E)=73.353     E(BOND)=173.006    E(ANGL)=321.048    |
 | E(IMPR)=62.655     E(VDW )=13.719     E(CDIH)=59.829     E(NOE )=73.701     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1397.891        E(kin)=720.159       temperature=898.143    |
 | Etotal =677.731    grad(E)=70.934     E(BOND)=196.075    E(ANGL)=302.914    |
 | E(IMPR)=63.443     E(VDW )=22.916     E(CDIH)=50.188     E(NOE )=42.194     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.997937     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1405.951        E(kin)=720.159       temperature=898.143    |
 | Etotal =685.792    grad(E)=70.938     E(BOND)=196.075    E(ANGL)=302.914    |
 | E(IMPR)=63.443     E(VDW )=30.977     E(CDIH)=50.188     E(NOE )=42.194     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1313.706        E(kin)=695.006       temperature=866.772    |
 | Etotal =618.701    grad(E)=68.581     E(BOND)=170.375    E(ANGL)=271.919    |
 | E(IMPR)=53.668     E(VDW )=12.001     E(CDIH)=23.611     E(NOE )=87.126     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01973     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1317.322        E(kin)=695.006       temperature=866.772    |
 | Etotal =622.316    grad(E)=68.584     E(BOND)=170.375    E(ANGL)=271.919    |
 | E(IMPR)=53.668     E(VDW )=15.617     E(CDIH)=23.611     E(NOE )=87.126     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1361.885        E(kin)=599.972       temperature=748.252    |
 | Etotal =761.913    grad(E)=72.446     E(BOND)=186.488    E(ANGL)=329.140    |
 | E(IMPR)=81.749     E(VDW )=22.632     E(CDIH)=52.386     E(NOE )=89.518     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.935315     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1369.374        E(kin)=599.972       temperature=748.252    |
 | Etotal =769.402    grad(E)=72.456     E(BOND)=186.488    E(ANGL)=329.140    |
 | E(IMPR)=81.749     E(VDW )=30.121     E(CDIH)=52.386     E(NOE )=89.518     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1283.531        E(kin)=591.719       temperature=737.959    |
 | Etotal =691.812    grad(E)=70.919     E(BOND)=182.312    E(ANGL)=296.358    |
 | E(IMPR)=68.230     E(VDW )=30.889     E(CDIH)=25.927     E(NOE )=88.096     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983945     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1293.616        E(kin)=591.719       temperature=737.959    |
 | Etotal =701.897    grad(E)=70.924     E(BOND)=182.312    E(ANGL)=296.358    |
 | E(IMPR)=68.230     E(VDW )=40.974     E(CDIH)=25.927     E(NOE )=88.096     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1232.060        E(kin)=580.872       temperature=724.431    |
 | Etotal =651.189    grad(E)=73.284     E(BOND)=159.706    E(ANGL)=280.617    |
 | E(IMPR)=73.892     E(VDW )=34.881     E(CDIH)=37.199     E(NOE )=64.894     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03490     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1243.430        E(kin)=580.872       temperature=724.431    |
 | Etotal =662.559    grad(E)=73.290     E(BOND)=159.706    E(ANGL)=280.617    |
 | E(IMPR)=73.892     E(VDW )=46.251     E(CDIH)=37.199     E(NOE )=64.894     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1131.049        E(kin)=526.007       temperature=656.007    |
 | Etotal =605.042    grad(E)=67.836     E(BOND)=175.500    E(ANGL)=254.352    |
 | E(IMPR)=57.148     E(VDW )=34.728     E(CDIH)=22.358     E(NOE )=60.956     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00924     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1141.498        E(kin)=526.007       temperature=656.007    |
 | Etotal =615.491    grad(E)=67.838     E(BOND)=175.500    E(ANGL)=254.352    |
 | E(IMPR)=57.148     E(VDW )=45.177     E(CDIH)=22.358     E(NOE )=60.956     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1058.093        E(kin)=469.148       temperature=585.095    |
 | Etotal =588.945    grad(E)=65.881     E(BOND)=146.937    E(ANGL)=262.089    |
 | E(IMPR)=65.698     E(VDW )=25.407     E(CDIH)=16.263     E(NOE )=72.550     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.975159     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1064.676        E(kin)=469.148       temperature=585.095    |
 | Etotal =595.528    grad(E)=65.891     E(BOND)=146.937    E(ANGL)=262.089    |
 | E(IMPR)=65.698     E(VDW )=31.990     E(CDIH)=16.263     E(NOE )=72.550     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=979.961         E(kin)=436.491       temperature=544.368    |
 | Etotal =543.469    grad(E)=61.876     E(BOND)=143.983    E(ANGL)=210.733    |
 | E(IMPR)=63.343     E(VDW )=28.994     E(CDIH)=19.402     E(NOE )=77.014     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989760     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=987.032         E(kin)=436.491       temperature=544.368    |
 | Etotal =550.541    grad(E)=61.875     E(BOND)=143.983    E(ANGL)=210.733    |
 | E(IMPR)=63.343     E(VDW )=36.066     E(CDIH)=19.402     E(NOE )=77.014     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=879.494         E(kin)=413.166       temperature=515.278    |
 | Etotal =466.327    grad(E)=56.387     E(BOND)=122.960    E(ANGL)=191.401    |
 | E(IMPR)=49.014     E(VDW )=22.986     E(CDIH)=16.952     E(NOE )=63.015     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03056     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=884.758         E(kin)=413.166       temperature=515.278    |
 | Etotal =471.592    grad(E)=56.374     E(BOND)=122.960    E(ANGL)=191.401    |
 | E(IMPR)=49.014     E(VDW )=28.251     E(CDIH)=16.952     E(NOE )=63.015     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=828.944         E(kin)=353.401       temperature=440.743    |
 | Etotal =475.543    grad(E)=59.878     E(BOND)=141.471    E(ANGL)=176.913    |
 | E(IMPR)=45.035     E(VDW )=30.183     E(CDIH)=32.991     E(NOE )=48.949     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.979428     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=835.713         E(kin)=353.401       temperature=440.743    |
 | Etotal =482.312    grad(E)=59.877     E(BOND)=141.471    E(ANGL)=176.913    |
 | E(IMPR)=45.035     E(VDW )=36.952     E(CDIH)=32.991     E(NOE )=48.949     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=733.386         E(kin)=310.806       temperature=387.620    |
 | Etotal =422.581    grad(E)=57.241     E(BOND)=113.480    E(ANGL)=173.487    |
 | E(IMPR)=34.011     E(VDW )=25.992     E(CDIH)=29.312     E(NOE )=46.299     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.969049     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=738.371         E(kin)=310.806       temperature=387.620    |
 | Etotal =427.566    grad(E)=57.239     E(BOND)=113.480    E(ANGL)=173.487    |
 | E(IMPR)=34.011     E(VDW )=30.977     E(CDIH)=29.312     E(NOE )=46.299     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=666.216         E(kin)=269.179       temperature=335.705    |
 | Etotal =397.037    grad(E)=53.643     E(BOND)=91.631     E(ANGL)=159.889    |
 | E(IMPR)=45.145     E(VDW )=30.136     E(CDIH)=12.797     E(NOE )=57.438     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.959158     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=670.096         E(kin)=269.179       temperature=335.705    |
 | Etotal =400.917    grad(E)=53.706     E(BOND)=91.631     E(ANGL)=159.889    |
 | E(IMPR)=45.145     E(VDW )=34.016     E(CDIH)=12.797     E(NOE )=57.438     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=595.668         E(kin)=249.387       temperature=311.022    |
 | Etotal =346.281    grad(E)=50.704     E(BOND)=79.503     E(ANGL)=134.723    |
 | E(IMPR)=33.962     E(VDW )=23.454     E(CDIH)=13.028     E(NOE )=61.612     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03674     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=597.644         E(kin)=249.387       temperature=311.022    |
 | Etotal =348.256    grad(E)=50.744     E(BOND)=79.503     E(ANGL)=134.723    |
 | E(IMPR)=33.962     E(VDW )=25.429     E(CDIH)=13.028     E(NOE )=61.612     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=513.232         E(kin)=199.835       temperature=249.223    |
 | Etotal =313.397    grad(E)=48.329     E(BOND)=71.899     E(ANGL)=112.559    |
 | E(IMPR)=35.561     E(VDW )=14.754     E(CDIH)=21.961     E(NOE )=56.663     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996892     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=513.062         E(kin)=199.835       temperature=249.223    |
 | Etotal =313.227    grad(E)=48.341     E(BOND)=71.899     E(ANGL)=112.559    |
 | E(IMPR)=35.561     E(VDW )=14.584     E(CDIH)=21.961     E(NOE )=56.663     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=425.815         E(kin)=154.511       temperature=192.698    |
 | Etotal =271.304    grad(E)=43.441     E(BOND)=61.929     E(ANGL)=91.252     |
 | E(IMPR)=28.818     E(VDW )=14.121     E(CDIH)=9.849      E(NOE )=65.335     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.963489     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=425.982         E(kin)=154.511       temperature=192.698    |
 | Etotal =271.471    grad(E)=43.478     E(BOND)=61.929     E(ANGL)=91.252     |
 | E(IMPR)=28.818     E(VDW )=14.288     E(CDIH)=9.849      E(NOE )=65.335     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=343.142         E(kin)=112.255       temperature=139.998    |
 | Etotal =230.887    grad(E)=38.558     E(BOND)=43.030     E(ANGL)=84.300     |
 | E(IMPR)=20.163     E(VDW )=9.379      E(CDIH)=15.936     E(NOE )=58.079     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.933319     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=342.337         E(kin)=112.255       temperature=139.998    |
 | Etotal =230.082    grad(E)=38.595     E(BOND)=43.030     E(ANGL)=84.300     |
 | E(IMPR)=20.163     E(VDW )=8.574      E(CDIH)=15.936     E(NOE )=58.079     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=263.056         E(kin)=80.584        temperature=100.500    |
 | Etotal =182.472    grad(E)=29.869     E(BOND)=32.016     E(ANGL)=59.944     |
 | E(IMPR)=11.347     E(VDW )=4.452      E(CDIH)=13.365     E(NOE )=61.348     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00500     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =135.263    grad(E)=3.418      E(BOND)=5.916      E(ANGL)=24.226     |
 | E(IMPR)=4.218      E(VDW )=30.090     E(CDIH)=11.130     E(NOE )=59.683     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0001 -----------------------
 | Etotal =128.282    grad(E)=2.136      E(BOND)=4.755      E(ANGL)=23.100     |
 | E(IMPR)=3.412      E(VDW )=25.824     E(CDIH)=10.806     E(NOE )=60.386     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =124.450    grad(E)=2.106      E(BOND)=4.736      E(ANGL)=21.652     |
 | E(IMPR)=3.495      E(VDW )=23.571     E(CDIH)=11.221     E(NOE )=59.775     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.227    grad(E)=1.592      E(BOND)=4.617      E(ANGL)=20.519     |
 | E(IMPR)=3.468      E(VDW )=20.856     E(CDIH)=11.797     E(NOE )=59.969     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.557    grad(E)=1.468      E(BOND)=4.332      E(ANGL)=20.034     |
 | E(IMPR)=3.249      E(VDW )=20.207     E(CDIH)=11.195     E(NOE )=60.540     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.270    grad(E)=0.785      E(BOND)=4.514      E(ANGL)=19.734     |
 | E(IMPR)=3.170      E(VDW )=19.380     E(CDIH)=10.907     E(NOE )=60.565     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.545    grad(E)=0.963      E(BOND)=4.498      E(ANGL)=19.868     |
 | E(IMPR)=3.207      E(VDW )=18.642     E(CDIH)=11.187     E(NOE )=60.144     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.852    grad(E)=1.035      E(BOND)=4.260      E(ANGL)=19.726     |
 | E(IMPR)=3.140      E(VDW )=17.680     E(CDIH)=11.303     E(NOE )=60.743     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.143    grad(E)=0.980      E(BOND)=4.418      E(ANGL)=19.632     |
 | E(IMPR)=2.954      E(VDW )=17.114     E(CDIH)=10.992     E(NOE )=61.033     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.533    grad(E)=0.507      E(BOND)=4.402      E(ANGL)=19.408     |
 | E(IMPR)=2.965      E(VDW )=16.610     E(CDIH)=11.131     E(NOE )=61.017     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.231    grad(E)=0.461      E(BOND)=4.355      E(ANGL)=19.456     |
 | E(IMPR)=2.974      E(VDW )=16.179     E(CDIH)=11.181     E(NOE )=61.087     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.882    grad(E)=0.678      E(BOND)=4.319      E(ANGL)=19.316     |
 | E(IMPR)=2.965      E(VDW )=15.944     E(CDIH)=11.075     E(NOE )=61.262     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.502    grad(E)=0.620      E(BOND)=4.217      E(ANGL)=19.400     |
 | E(IMPR)=3.033      E(VDW )=16.015     E(CDIH)=11.224     E(NOE )=60.612     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.129    grad(E)=0.464      E(BOND)=4.269      E(ANGL)=19.308     |
 | E(IMPR)=3.046      E(VDW )=16.077     E(CDIH)=11.338     E(NOE )=60.091     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.958    grad(E)=0.392      E(BOND)=4.154      E(ANGL)=19.313     |
 | E(IMPR)=3.042      E(VDW )=16.097     E(CDIH)=11.300     E(NOE )=60.051     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.803    grad(E)=0.453      E(BOND)=4.236      E(ANGL)=19.384     |
 | E(IMPR)=3.080      E(VDW )=16.068     E(CDIH)=11.427     E(NOE )=59.608     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.592    grad(E)=0.589      E(BOND)=4.366      E(ANGL)=19.414     |
 | E(IMPR)=3.101      E(VDW )=16.212     E(CDIH)=11.576     E(NOE )=58.923     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.358    grad(E)=0.562      E(BOND)=4.344      E(ANGL)=19.619     |
 | E(IMPR)=3.092      E(VDW )=16.111     E(CDIH)=11.549     E(NOE )=58.645     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.178    grad(E)=0.409      E(BOND)=4.154      E(ANGL)=19.469     |
 | E(IMPR)=3.092      E(VDW )=16.147     E(CDIH)=11.668     E(NOE )=58.647     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.043    grad(E)=0.505      E(BOND)=4.231      E(ANGL)=19.590     |
 | E(IMPR)=3.065      E(VDW )=16.307     E(CDIH)=11.742     E(NOE )=58.109     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.847    grad(E)=0.479      E(BOND)=4.084      E(ANGL)=19.292     |
 | E(IMPR)=3.039      E(VDW )=16.362     E(CDIH)=11.813     E(NOE )=58.256     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.660    grad(E)=0.544      E(BOND)=3.922      E(ANGL)=19.243     |
 | E(IMPR)=3.062      E(VDW )=16.217     E(CDIH)=11.795     E(NOE )=58.421     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.526    grad(E)=0.371      E(BOND)=3.927      E(ANGL)=19.213     |
 | E(IMPR)=3.022      E(VDW )=15.996     E(CDIH)=11.972     E(NOE )=58.396     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.414    grad(E)=0.382      E(BOND)=4.031      E(ANGL)=19.116     |
 | E(IMPR)=3.067      E(VDW )=16.086     E(CDIH)=12.045     E(NOE )=58.069     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.282    grad(E)=0.448      E(BOND)=4.025      E(ANGL)=19.098     |
 | E(IMPR)=3.023      E(VDW )=16.036     E(CDIH)=11.808     E(NOE )=58.291     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.097    grad(E)=0.590      E(BOND)=3.919      E(ANGL)=18.962     |
 | E(IMPR)=3.010      E(VDW )=16.069     E(CDIH)=11.478     E(NOE )=58.659     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.955    grad(E)=0.442      E(BOND)=3.952      E(ANGL)=18.927     |
 | E(IMPR)=2.997      E(VDW )=16.106     E(CDIH)=11.510     E(NOE )=58.462     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.779    grad(E)=0.404      E(BOND)=4.000      E(ANGL)=18.932     |
 | E(IMPR)=2.980      E(VDW )=16.127     E(CDIH)=11.598     E(NOE )=58.142     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.616    grad(E)=0.413      E(BOND)=3.882      E(ANGL)=18.645     |
 | E(IMPR)=2.985      E(VDW )=16.304     E(CDIH)=11.559     E(NOE )=58.241     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.399    grad(E)=0.552      E(BOND)=3.797      E(ANGL)=18.557     |
 | E(IMPR)=3.028      E(VDW )=16.256     E(CDIH)=11.659     E(NOE )=58.101     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.258    grad(E)=0.392      E(BOND)=3.839      E(ANGL)=18.686     |
 | E(IMPR)=3.088      E(VDW )=16.296     E(CDIH)=11.695     E(NOE )=57.654     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.157    grad(E)=0.230      E(BOND)=3.828      E(ANGL)=18.727     |
 | E(IMPR)=3.152      E(VDW )=16.336     E(CDIH)=11.735     E(NOE )=57.380     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.085    grad(E)=0.274      E(BOND)=3.779      E(ANGL)=18.951     |
 | E(IMPR)=3.155      E(VDW )=16.309     E(CDIH)=11.696     E(NOE )=57.194     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.025    grad(E)=0.318      E(BOND)=3.778      E(ANGL)=18.908     |
 | E(IMPR)=3.104      E(VDW )=16.310     E(CDIH)=11.664     E(NOE )=57.261     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.947    grad(E)=0.299      E(BOND)=3.842      E(ANGL)=18.901     |
 | E(IMPR)=3.091      E(VDW )=16.242     E(CDIH)=11.518     E(NOE )=57.354     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.883    grad(E)=0.270      E(BOND)=3.832      E(ANGL)=18.763     |
 | E(IMPR)=3.030      E(VDW )=16.275     E(CDIH)=11.479     E(NOE )=57.504     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.834    grad(E)=0.253      E(BOND)=3.822      E(ANGL)=18.606     |
 | E(IMPR)=3.060      E(VDW )=16.341     E(CDIH)=11.540     E(NOE )=57.463     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.787    grad(E)=0.224      E(BOND)=3.784      E(ANGL)=18.494     |
 | E(IMPR)=3.076      E(VDW )=16.332     E(CDIH)=11.579     E(NOE )=57.522     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.731    grad(E)=0.286      E(BOND)=3.757      E(ANGL)=18.457     |
 | E(IMPR)=3.040      E(VDW )=16.333     E(CDIH)=11.454     E(NOE )=57.690     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.657    grad(E)=0.378      E(BOND)=3.666      E(ANGL)=18.511     |
 | E(IMPR)=3.111      E(VDW )=16.472     E(CDIH)=11.381     E(NOE )=57.517     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.072 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.072  E(NOE)=  41.112

 NOEPRI: RMS diff. =   0.083,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.083,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.834910E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.940  Energy=    0.011 C=    1.000 Equil=  -70.065 Delta=   -6.125
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.210  Energy=    0.034 C=    1.000 Equil=  -31.762 Delta=  -10.552
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.790
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.78990     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.367105E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.495
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.495003     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.378
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.377935     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_95.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_95.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    96.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.127128972E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.02609      0.03230      0.09725
         ang. mom. [amu A/ps]  :   3083.61294  34673.30369  10720.59679
         kin. ener. [Kcal/mol] :      0.35940
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1524.842        E(kin)=745.313       temperature=929.513    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1976.018        E(kin)=816.337       temperature=1018.090   |
 | Etotal =1159.682   grad(E)=61.917     E(BOND)=257.197    E(ANGL)=381.119    |
 | E(IMPR)=97.964     E(VDW )=11.254     E(CDIH)=128.535    E(NOE )=283.612    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1843.008        E(kin)=820.794       temperature=1023.649   |
 | Etotal =1022.214   grad(E)=60.144     E(BOND)=235.243    E(ANGL)=344.902    |
 | E(IMPR)=109.351    E(VDW )=15.795     E(CDIH)=107.232    E(NOE )=209.692    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1867.067        E(kin)=811.072       temperature=1011.524   |
 | Etotal =1055.995   grad(E)=56.612     E(BOND)=218.939    E(ANGL)=380.318    |
 | E(IMPR)=130.722    E(VDW )=16.962     E(CDIH)=111.907    E(NOE )=197.147    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1762.514        E(kin)=827.474       temperature=1031.979   |
 | Etotal =935.040    grad(E)=58.027     E(BOND)=212.618    E(ANGL)=313.450    |
 | E(IMPR)=86.339     E(VDW )=17.343     E(CDIH)=99.610     E(NOE )=205.680    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1755.552        E(kin)=810.094       temperature=1010.305   |
 | Etotal =945.458    grad(E)=58.710     E(BOND)=220.894    E(ANGL)=339.274    |
 | E(IMPR)=71.954     E(VDW )=16.604     E(CDIH)=96.266     E(NOE )=200.467    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1657.724        E(kin)=775.682       temperature=967.388    |
 | Etotal =882.042    grad(E)=54.738     E(BOND)=184.659    E(ANGL)=335.133    |
 | E(IMPR)=81.408     E(VDW )=16.554     E(CDIH)=84.529     E(NOE )=179.757    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1729.942        E(kin)=784.777       temperature=978.730    |
 | Etotal =945.165    grad(E)=56.684     E(BOND)=226.975    E(ANGL)=345.919    |
 | E(IMPR)=76.194     E(VDW )=18.867     E(CDIH)=106.574    E(NOE )=170.635    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1663.207        E(kin)=786.259       temperature=980.578    |
 | Etotal =876.948    grad(E)=56.734     E(BOND)=225.089    E(ANGL)=316.111    |
 | E(IMPR)=80.751     E(VDW )=18.778     E(CDIH)=74.691     E(NOE )=161.528    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1685.683        E(kin)=825.591       temperature=1029.631   |
 | Etotal =860.092    grad(E)=54.677     E(BOND)=201.697    E(ANGL)=314.378    |
 | E(IMPR)=99.300     E(VDW )=20.303     E(CDIH)=82.318     E(NOE )=142.096    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1681.818        E(kin)=823.941       temperature=1027.574   |
 | Etotal =857.876    grad(E)=53.287     E(BOND)=196.094    E(ANGL)=339.833    |
 | E(IMPR)=92.070     E(VDW )=21.482     E(CDIH)=100.372    E(NOE )=108.025    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1651.005        E(kin)=814.487       temperature=1015.783   |
 | Etotal =836.517    grad(E)=57.303     E(BOND)=228.951    E(ANGL)=330.025    |
 | E(IMPR)=87.121     E(VDW )=19.814     E(CDIH)=89.406     E(NOE )=81.200     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1565.185        E(kin)=797.272       temperature=994.314    |
 | Etotal =767.913    grad(E)=55.510     E(BOND)=172.530    E(ANGL)=376.941    |
 | E(IMPR)=74.587     E(VDW )=19.973     E(CDIH)=95.233     E(NOE )=28.649     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1576.698        E(kin)=842.345       temperature=1050.526   |
 | Etotal =734.353    grad(E)=54.963     E(BOND)=203.071    E(ANGL)=316.272    |
 | E(IMPR)=85.503     E(VDW )=23.589     E(CDIH)=83.649     E(NOE )=22.269     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1493.326        E(kin)=791.125       temperature=986.648    |
 | Etotal =702.201    grad(E)=53.164     E(BOND)=191.016    E(ANGL)=309.127    |
 | E(IMPR)=87.320     E(VDW )=27.518     E(CDIH)=66.117     E(NOE )=21.104     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1575.600        E(kin)=807.657       temperature=1007.265   |
 | Etotal =767.943    grad(E)=56.143     E(BOND)=191.985    E(ANGL)=344.770    |
 | E(IMPR)=88.459     E(VDW )=25.890     E(CDIH)=76.827     E(NOE )=40.013     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1514.415        E(kin)=818.239       temperature=1020.463   |
 | Etotal =696.176    grad(E)=53.897     E(BOND)=168.012    E(ANGL)=349.714    |
 | E(IMPR)=74.240     E(VDW )=22.714     E(CDIH)=62.501     E(NOE )=18.995     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1545.745        E(kin)=791.545       temperature=987.171    |
 | Etotal =754.200    grad(E)=55.401     E(BOND)=177.789    E(ANGL)=347.822    |
 | E(IMPR)=88.281     E(VDW )=21.007     E(CDIH)=78.180     E(NOE )=41.121     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1552.529        E(kin)=800.018       temperature=997.738    |
 | Etotal =752.512    grad(E)=56.055     E(BOND)=222.156    E(ANGL)=313.620    |
 | E(IMPR)=100.389    E(VDW )=23.133     E(CDIH)=63.921     E(NOE )=29.293     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1582.359        E(kin)=804.450       temperature=1003.265   |
 | Etotal =777.909    grad(E)=52.621     E(BOND)=181.445    E(ANGL)=362.916    |
 | E(IMPR)=108.213    E(VDW )=21.359     E(CDIH)=73.466     E(NOE )=30.511     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1592.247        E(kin)=806.582       temperature=1005.924   |
 | Etotal =785.665    grad(E)=58.127     E(BOND)=211.746    E(ANGL)=371.087    |
 | E(IMPR)=88.767     E(VDW )=21.674     E(CDIH)=70.810     E(NOE )=21.580     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1567.017        E(kin)=784.065       temperature=977.842    |
 | Etotal =782.952    grad(E)=56.206     E(BOND)=211.498    E(ANGL)=352.065    |
 | E(IMPR)=95.712     E(VDW )=19.436     E(CDIH)=79.775     E(NOE )=24.466     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1590.315        E(kin)=802.817       temperature=1001.228   |
 | Etotal =787.498    grad(E)=54.974     E(BOND)=195.856    E(ANGL)=351.599    |
 | E(IMPR)=112.731    E(VDW )=17.597     E(CDIH)=81.020     E(NOE )=28.695     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1559.920        E(kin)=811.543       temperature=1012.111   |
 | Etotal =748.377    grad(E)=56.497     E(BOND)=215.293    E(ANGL)=341.338    |
 | E(IMPR)=73.149     E(VDW )=15.587     E(CDIH)=94.589     E(NOE )=8.421      |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1549.759        E(kin)=807.822       temperature=1007.472   |
 | Etotal =741.937    grad(E)=56.739     E(BOND)=205.055    E(ANGL)=330.130    |
 | E(IMPR)=81.527     E(VDW )=15.007     E(CDIH)=85.978     E(NOE )=24.240     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1559.515        E(kin)=797.066       temperature=994.057    |
 | Etotal =762.449    grad(E)=56.842     E(BOND)=208.452    E(ANGL)=362.211    |
 | E(IMPR)=77.713     E(VDW )=14.314     E(CDIH)=76.793     E(NOE )=22.965     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1564.630        E(kin)=792.140       temperature=987.914    |
 | Etotal =772.490    grad(E)=57.572     E(BOND)=216.009    E(ANGL)=348.940    |
 | E(IMPR)=78.648     E(VDW )=15.147     E(CDIH)=64.274     E(NOE )=49.471     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1588.055        E(kin)=811.457       temperature=1012.004   |
 | Etotal =776.598    grad(E)=56.959     E(BOND)=210.001    E(ANGL)=382.304    |
 | E(IMPR)=73.333     E(VDW )=18.552     E(CDIH)=64.245     E(NOE )=28.162     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1533.657        E(kin)=835.155       temperature=1041.560   |
 | Etotal =698.502    grad(E)=53.712     E(BOND)=207.721    E(ANGL)=307.709    |
 | E(IMPR)=77.021     E(VDW )=23.402     E(CDIH)=55.273     E(NOE )=27.377     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1542.502        E(kin)=785.697       temperature=979.878    |
 | Etotal =756.805    grad(E)=59.251     E(BOND)=213.502    E(ANGL)=336.317    |
 | E(IMPR)=88.428     E(VDW )=24.751     E(CDIH)=51.621     E(NOE )=42.186     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1552.655        E(kin)=781.619       temperature=974.792    |
 | Etotal =771.036    grad(E)=56.789     E(BOND)=213.562    E(ANGL)=355.376    |
 | E(IMPR)=89.338     E(VDW )=28.180     E(CDIH)=41.867     E(NOE )=42.714     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1561.585        E(kin)=789.113       temperature=984.139    |
 | Etotal =772.471    grad(E)=56.518     E(BOND)=195.266    E(ANGL)=392.219    |
 | E(IMPR)=84.592     E(VDW )=31.985     E(CDIH)=40.398     E(NOE )=28.013     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1574.557        E(kin)=772.847       temperature=963.853    |
 | Etotal =801.709    grad(E)=57.635     E(BOND)=252.438    E(ANGL)=338.678    |
 | E(IMPR)=114.669    E(VDW )=30.197     E(CDIH)=34.564     E(NOE )=31.163     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1543.408        E(kin)=804.713       temperature=1003.594   |
 | Etotal =738.695    grad(E)=56.852     E(BOND)=214.236    E(ANGL)=362.079    |
 | E(IMPR)=65.590     E(VDW )=27.238     E(CDIH)=49.293     E(NOE )=20.258     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1589.827        E(kin)=822.055       temperature=1025.221   |
 | Etotal =767.772    grad(E)=58.087     E(BOND)=206.094    E(ANGL)=382.724    |
 | E(IMPR)=88.508     E(VDW )=26.376     E(CDIH)=36.254     E(NOE )=27.815     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1591.674        E(kin)=813.056       temperature=1013.998   |
 | Etotal =778.618    grad(E)=57.467     E(BOND)=223.661    E(ANGL)=363.868    |
 | E(IMPR)=112.313    E(VDW )=25.686     E(CDIH)=31.842     E(NOE )=21.247     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1577.295        E(kin)=781.532       temperature=974.684    |
 | Etotal =795.762    grad(E)=58.632     E(BOND)=214.750    E(ANGL)=397.140    |
 | E(IMPR)=90.136     E(VDW )=25.360     E(CDIH)=37.723     E(NOE )=30.652     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1635.476        E(kin)=807.086       temperature=1006.553   |
 | Etotal =828.390    grad(E)=60.168     E(BOND)=225.718    E(ANGL)=381.525    |
 | E(IMPR)=110.891    E(VDW )=25.775     E(CDIH)=57.441     E(NOE )=27.040     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1625.171        E(kin)=780.932       temperature=973.935    |
 | Etotal =844.239    grad(E)=62.205     E(BOND)=242.884    E(ANGL)=374.261    |
 | E(IMPR)=117.406    E(VDW )=24.931     E(CDIH)=55.924     E(NOE )=28.833     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1614.925        E(kin)=810.035       temperature=1010.231   |
 | Etotal =804.890    grad(E)=57.449     E(BOND)=226.986    E(ANGL)=390.844    |
 | E(IMPR)=74.145     E(VDW )=28.607     E(CDIH)=53.757     E(NOE )=30.552     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1612.124        E(kin)=780.100       temperature=972.897    |
 | Etotal =832.024    grad(E)=59.676     E(BOND)=254.795    E(ANGL)=361.357    |
 | E(IMPR)=97.603     E(VDW )=29.877     E(CDIH)=46.449     E(NOE )=41.944     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1593.449        E(kin)=834.764       temperature=1041.072   |
 | Etotal =758.685    grad(E)=57.749     E(BOND)=207.626    E(ANGL)=357.426    |
 | E(IMPR)=99.743     E(VDW )=31.923     E(CDIH)=45.221     E(NOE )=16.746     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1579.845        E(kin)=803.772       temperature=1002.419   |
 | Etotal =776.073    grad(E)=59.374     E(BOND)=229.722    E(ANGL)=360.617    |
 | E(IMPR)=82.918     E(VDW )=30.242     E(CDIH)=51.967     E(NOE )=20.607     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1603.158        E(kin)=800.879       temperature=998.812    |
 | Etotal =802.279    grad(E)=59.148     E(BOND)=225.022    E(ANGL)=378.749    |
 | E(IMPR)=97.938     E(VDW )=30.934     E(CDIH)=48.398     E(NOE )=21.237     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1561.566        E(kin)=792.502       temperature=988.365    |
 | Etotal =769.064    grad(E)=58.302     E(BOND)=203.441    E(ANGL)=370.198    |
 | E(IMPR)=90.380     E(VDW )=29.435     E(CDIH)=57.985     E(NOE )=17.624     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1554.748        E(kin)=831.897       temperature=1037.496   |
 | Etotal =722.851    grad(E)=55.109     E(BOND)=200.093    E(ANGL)=338.206    |
 | E(IMPR)=88.960     E(VDW )=26.136     E(CDIH)=50.502     E(NOE )=18.953     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1617.081        E(kin)=807.470       temperature=1007.032   |
 | Etotal =809.610    grad(E)=58.949     E(BOND)=217.288    E(ANGL)=398.303    |
 | E(IMPR)=89.531     E(VDW )=25.760     E(CDIH)=63.478     E(NOE )=15.251     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1650.039        E(kin)=771.122       temperature=961.701    |
 | Etotal =878.917    grad(E)=60.563     E(BOND)=242.111    E(ANGL)=408.038    |
 | E(IMPR)=105.040    E(VDW )=27.106     E(CDIH)=70.159     E(NOE )=26.463     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1644.476        E(kin)=740.512       temperature=923.526    |
 | Etotal =903.964    grad(E)=62.480     E(BOND)=255.813    E(ANGL)=414.272    |
 | E(IMPR)=111.807    E(VDW )=27.773     E(CDIH)=68.817     E(NOE )=25.483     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1618.497        E(kin)=770.637       temperature=961.096    |
 | Etotal =847.860    grad(E)=62.622     E(BOND)=232.888    E(ANGL)=436.212    |
 | E(IMPR)=77.510     E(VDW )=27.425     E(CDIH)=50.791     E(NOE )=23.036     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1601.635        E(kin)=823.777       temperature=1027.370   |
 | Etotal =777.857    grad(E)=58.626     E(BOND)=208.961    E(ANGL)=394.603    |
 | E(IMPR)=93.837     E(VDW )=25.609     E(CDIH)=40.626     E(NOE )=14.220     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1612.474        E(kin)=789.644       temperature=984.800    |
 | Etotal =822.830    grad(E)=59.494     E(BOND)=242.415    E(ANGL)=359.247    |
 | E(IMPR)=110.296    E(VDW )=26.562     E(CDIH)=44.456     E(NOE )=39.854     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1639.737        E(kin)=841.146       temperature=1049.031   |
 | Etotal =798.591    grad(E)=55.747     E(BOND)=208.772    E(ANGL)=396.094    |
 | E(IMPR)=101.559    E(VDW )=26.256     E(CDIH)=43.538     E(NOE )=22.373     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1630.254        E(kin)=798.744       temperature=996.149    |
 | Etotal =831.510    grad(E)=58.593     E(BOND)=197.893    E(ANGL)=425.427    |
 | E(IMPR)=90.002     E(VDW )=26.604     E(CDIH)=54.894     E(NOE )=36.690     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1601.496        E(kin)=833.139       temperature=1039.045   |
 | Etotal =768.357    grad(E)=55.304     E(BOND)=240.497    E(ANGL)=326.390    |
 | E(IMPR)=96.952     E(VDW )=24.802     E(CDIH)=49.198     E(NOE )=30.519     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1583.863        E(kin)=822.338       temperature=1025.575   |
 | Etotal =761.525    grad(E)=59.049     E(BOND)=229.164    E(ANGL)=358.654    |
 | E(IMPR)=64.158     E(VDW )=26.875     E(CDIH)=53.355     E(NOE )=29.320     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1599.648        E(kin)=770.441       temperature=960.852    |
 | Etotal =829.207    grad(E)=59.770     E(BOND)=205.026    E(ANGL)=431.200    |
 | E(IMPR)=91.591     E(VDW )=27.776     E(CDIH)=53.119     E(NOE )=20.495     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1592.066        E(kin)=787.599       temperature=982.250    |
 | Etotal =804.467    grad(E)=58.745     E(BOND)=211.228    E(ANGL)=391.291    |
 | E(IMPR)=94.021     E(VDW )=24.089     E(CDIH)=56.099     E(NOE )=27.739     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1617.643        E(kin)=778.526       temperature=970.935    |
 | Etotal =839.116    grad(E)=60.646     E(BOND)=256.034    E(ANGL)=381.187    |
 | E(IMPR)=76.675     E(VDW )=23.543     E(CDIH)=43.515     E(NOE )=58.163     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1618.891        E(kin)=815.150       temperature=1016.609   |
 | Etotal =803.742    grad(E)=57.842     E(BOND)=232.657    E(ANGL)=377.480    |
 | E(IMPR)=72.923     E(VDW )=24.505     E(CDIH)=47.856     E(NOE )=48.321     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1622.937        E(kin)=819.210       temperature=1021.674   |
 | Etotal =803.726    grad(E)=59.666     E(BOND)=234.269    E(ANGL)=373.389    |
 | E(IMPR)=76.119     E(VDW )=21.366     E(CDIH)=47.696     E(NOE )=50.887     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1574.626        E(kin)=812.352       temperature=1013.121   |
 | Etotal =762.274    grad(E)=57.560     E(BOND)=238.721    E(ANGL)=339.138    |
 | E(IMPR)=78.153     E(VDW )=19.025     E(CDIH)=29.242     E(NOE )=57.995     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1600.080        E(kin)=801.823       temperature=999.989    |
 | Etotal =798.257    grad(E)=59.729     E(BOND)=231.116    E(ANGL)=348.901    |
 | E(IMPR)=106.241    E(VDW )=17.422     E(CDIH)=31.762     E(NOE )=62.815     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1581.749        E(kin)=821.217       temperature=1024.176   |
 | Etotal =760.533    grad(E)=57.875     E(BOND)=237.402    E(ANGL)=342.567    |
 | E(IMPR)=81.544     E(VDW )=16.457     E(CDIH)=38.855     E(NOE )=43.707     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1555.126        E(kin)=747.049       temperature=931.679    |
 | Etotal =808.077    grad(E)=61.713     E(BOND)=224.870    E(ANGL)=384.708    |
 | E(IMPR)=102.460    E(VDW )=15.578     E(CDIH)=33.883     E(NOE )=46.578     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1563.382        E(kin)=775.833       temperature=967.575    |
 | Etotal =787.549    grad(E)=56.974     E(BOND)=204.483    E(ANGL)=386.131    |
 | E(IMPR)=93.092     E(VDW )=16.976     E(CDIH)=31.646     E(NOE )=55.221     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1605.496        E(kin)=794.847       temperature=991.289    |
 | Etotal =810.649    grad(E)=60.534     E(BOND)=244.370    E(ANGL)=359.459    |
 | E(IMPR)=95.594     E(VDW )=17.081     E(CDIH)=39.084     E(NOE )=55.061     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1610.144        E(kin)=850.542       temperature=1060.749   |
 | Etotal =759.602    grad(E)=57.446     E(BOND)=220.889    E(ANGL)=350.548    |
 | E(IMPR)=90.718     E(VDW )=18.897     E(CDIH)=35.069     E(NOE )=43.482     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1577.786        E(kin)=804.096       temperature=1002.824   |
 | Etotal =773.690    grad(E)=59.847     E(BOND)=234.547    E(ANGL)=352.471    |
 | E(IMPR)=86.057     E(VDW )=19.949     E(CDIH)=23.296     E(NOE )=57.370     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1596.769        E(kin)=808.411       temperature=1008.205   |
 | Etotal =788.358    grad(E)=59.495     E(BOND)=232.455    E(ANGL)=366.776    |
 | E(IMPR)=82.633     E(VDW )=22.802     E(CDIH)=36.983     E(NOE )=46.710     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1619.734        E(kin)=813.414       temperature=1014.446   |
 | Etotal =806.320    grad(E)=60.486     E(BOND)=233.999    E(ANGL)=374.806    |
 | E(IMPR)=93.500     E(VDW )=23.542     E(CDIH)=35.867     E(NOE )=44.606     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1620.585        E(kin)=794.106       temperature=990.365    |
 | Etotal =826.479    grad(E)=61.571     E(BOND)=226.242    E(ANGL)=437.793    |
 | E(IMPR)=91.835     E(VDW )=26.259     E(CDIH)=32.541     E(NOE )=11.809     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1584.422        E(kin)=833.761       temperature=1039.821   |
 | Etotal =750.661    grad(E)=58.262     E(BOND)=209.758    E(ANGL)=345.340    |
 | E(IMPR)=112.675    E(VDW )=27.722     E(CDIH)=35.328     E(NOE )=19.838     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1587.114        E(kin)=790.607       temperature=986.002    |
 | Etotal =796.507    grad(E)=61.428     E(BOND)=218.747    E(ANGL)=393.753    |
 | E(IMPR)=98.526     E(VDW )=29.394     E(CDIH)=31.919     E(NOE )=24.167     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1607.043        E(kin)=861.211       temperature=1074.055   |
 | Etotal =745.832    grad(E)=59.462     E(BOND)=249.938    E(ANGL)=331.234    |
 | E(IMPR)=72.331     E(VDW )=32.164     E(CDIH)=38.741     E(NOE )=21.425     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1627.848        E(kin)=791.234       temperature=986.784    |
 | Etotal =836.614    grad(E)=61.425     E(BOND)=250.584    E(ANGL)=376.713    |
 | E(IMPR)=96.302     E(VDW )=32.411     E(CDIH)=49.986     E(NOE )=30.618     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1594.519        E(kin)=824.546       temperature=1028.328   |
 | Etotal =769.974    grad(E)=59.692     E(BOND)=226.516    E(ANGL)=372.181    |
 | E(IMPR)=84.949     E(VDW )=30.147     E(CDIH)=30.583     E(NOE )=25.598     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1559.917        E(kin)=783.594       temperature=977.255    |
 | Etotal =776.323    grad(E)=61.877     E(BOND)=233.148    E(ANGL)=381.273    |
 | E(IMPR)=84.082     E(VDW )=26.770     E(CDIH)=28.400     E(NOE )=22.649     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1565.643        E(kin)=826.586       temperature=1030.872   |
 | Etotal =739.057    grad(E)=59.665     E(BOND)=224.346    E(ANGL)=361.771    |
 | E(IMPR)=80.056     E(VDW )=24.577     E(CDIH)=32.092     E(NOE )=16.215     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1577.226        E(kin)=805.417       temperature=1004.471   |
 | Etotal =771.809    grad(E)=61.849     E(BOND)=215.222    E(ANGL)=393.360    |
 | E(IMPR)=85.114     E(VDW )=21.877     E(CDIH)=33.479     E(NOE )=22.758     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1576.619        E(kin)=805.104       temperature=1004.081   |
 | Etotal =771.516    grad(E)=61.416     E(BOND)=239.596    E(ANGL)=334.144    |
 | E(IMPR)=107.883    E(VDW )=17.636     E(CDIH)=44.359     E(NOE )=27.898     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1565.046        E(kin)=770.492       temperature=960.915    |
 | Etotal =794.554    grad(E)=60.239     E(BOND)=221.979    E(ANGL)=388.691    |
 | E(IMPR)=114.580    E(VDW )=14.298     E(CDIH)=41.007     E(NOE )=14.000     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1563.021        E(kin)=796.602       temperature=993.477    |
 | Etotal =766.420    grad(E)=60.440     E(BOND)=236.404    E(ANGL)=328.555    |
 | E(IMPR)=121.689    E(VDW )=15.278     E(CDIH)=39.845     E(NOE )=24.649     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1565.325        E(kin)=795.761       temperature=992.429    |
 | Etotal =769.564    grad(E)=60.733     E(BOND)=235.623    E(ANGL)=361.313    |
 | E(IMPR)=100.332    E(VDW )=16.935     E(CDIH)=39.959     E(NOE )=15.403     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1580.910        E(kin)=769.387       temperature=959.537    |
 | Etotal =811.523    grad(E)=63.624     E(BOND)=279.518    E(ANGL)=369.815    |
 | E(IMPR)=76.663     E(VDW )=15.779     E(CDIH)=44.759     E(NOE )=24.990     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1580.229        E(kin)=771.700       temperature=962.422    |
 | Etotal =808.529    grad(E)=61.536     E(BOND)=218.299    E(ANGL)=424.540    |
 | E(IMPR)=95.373     E(VDW )=15.206     E(CDIH)=37.905     E(NOE )=17.206     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1589.171        E(kin)=782.449       temperature=975.827    |
 | Etotal =806.721    grad(E)=63.209     E(BOND)=241.498    E(ANGL)=431.865    |
 | E(IMPR)=69.015     E(VDW )=16.493     E(CDIH)=29.438     E(NOE )=18.412     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1598.101        E(kin)=775.933       temperature=967.701    |
 | Etotal =822.168    grad(E)=63.644     E(BOND)=259.495    E(ANGL)=396.670    |
 | E(IMPR)=82.619     E(VDW )=17.608     E(CDIH)=40.682     E(NOE )=25.094     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1584.899        E(kin)=824.222       temperature=1027.923   |
 | Etotal =760.677    grad(E)=57.981     E(BOND)=215.789    E(ANGL)=359.337    |
 | E(IMPR)=99.213     E(VDW )=18.678     E(CDIH)=46.099     E(NOE )=21.561     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1575.821        E(kin)=766.854       temperature=956.379    |
 | Etotal =808.966    grad(E)=61.932     E(BOND)=245.288    E(ANGL)=367.462    |
 | E(IMPR)=98.196     E(VDW )=21.007     E(CDIH)=48.400     E(NOE )=28.614     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1586.763        E(kin)=795.484       temperature=992.084    |
 | Etotal =791.279    grad(E)=60.988     E(BOND)=230.952    E(ANGL)=380.601    |
 | E(IMPR)=95.217     E(VDW )=20.231     E(CDIH)=46.886     E(NOE )=17.392     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1583.492        E(kin)=790.536       temperature=985.913    |
 | Etotal =792.956    grad(E)=62.238     E(BOND)=215.000    E(ANGL)=417.189    |
 | E(IMPR)=84.299     E(VDW )=21.557     E(CDIH)=39.112     E(NOE )=15.799     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1540.976        E(kin)=780.011       temperature=972.786    |
 | Etotal =760.966    grad(E)=60.096     E(BOND)=230.967    E(ANGL)=387.791    |
 | E(IMPR)=70.430     E(VDW )=20.514     E(CDIH)=34.762     E(NOE )=16.502     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1566.337        E(kin)=846.906       temperature=1056.215   |
 | Etotal =719.430    grad(E)=58.480     E(BOND)=191.510    E(ANGL)=351.587    |
 | E(IMPR)=98.252     E(VDW )=21.037     E(CDIH)=39.758     E(NOE )=17.286     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1566.359        E(kin)=815.928       temperature=1017.580   |
 | Etotal =750.432    grad(E)=61.716     E(BOND)=253.271    E(ANGL)=335.797    |
 | E(IMPR)=89.281     E(VDW )=21.511     E(CDIH)=38.904     E(NOE )=11.667     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1585.827        E(kin)=780.578       temperature=973.494    |
 | Etotal =805.248    grad(E)=63.139     E(BOND)=250.938    E(ANGL)=374.469    |
 | E(IMPR)=93.858     E(VDW )=24.710     E(CDIH)=37.746     E(NOE )=23.528     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1609.758        E(kin)=784.816       temperature=978.779    |
 | Etotal =824.942    grad(E)=64.489     E(BOND)=283.435    E(ANGL)=360.692    |
 | E(IMPR)=96.025     E(VDW )=26.498     E(CDIH)=38.108     E(NOE )=20.184     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1598.525        E(kin)=789.149       temperature=984.183    |
 | Etotal =809.376    grad(E)=63.554     E(BOND)=256.325    E(ANGL)=411.075    |
 | E(IMPR)=59.937     E(VDW )=27.518     E(CDIH)=31.625     E(NOE )=22.895     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1610.390        E(kin)=831.266       temperature=1036.709   |
 | Etotal =779.124    grad(E)=61.464     E(BOND)=241.650    E(ANGL)=388.950    |
 | E(IMPR)=69.280     E(VDW )=29.049     E(CDIH)=36.698     E(NOE )=13.496     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1629.126        E(kin)=774.702       temperature=966.165    |
 | Etotal =854.424    grad(E)=65.719     E(BOND)=255.631    E(ANGL)=423.303    |
 | E(IMPR)=78.829     E(VDW )=32.458     E(CDIH)=53.010     E(NOE )=11.193     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1635.833        E(kin)=782.652       temperature=976.081    |
 | Etotal =853.181    grad(E)=63.958     E(BOND)=250.003    E(ANGL)=400.928    |
 | E(IMPR)=81.232     E(VDW )=34.241     E(CDIH)=62.001     E(NOE )=24.776     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1642.873        E(kin)=776.128       temperature=967.944    |
 | Etotal =866.746    grad(E)=65.114     E(BOND)=311.759    E(ANGL)=360.001    |
 | E(IMPR)=83.461     E(VDW )=36.450     E(CDIH)=64.013     E(NOE )=11.062     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1662.847        E(kin)=774.108       temperature=965.424    |
 | Etotal =888.740    grad(E)=63.617     E(BOND)=253.627    E(ANGL)=424.167    |
 | E(IMPR)=81.429     E(VDW )=36.483     E(CDIH)=64.104     E(NOE )=28.929     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1651.280        E(kin)=800.729       temperature=998.625    |
 | Etotal =850.551    grad(E)=65.789     E(BOND)=279.191    E(ANGL)=381.264    |
 | E(IMPR)=79.956     E(VDW )=34.909     E(CDIH)=49.064     E(NOE )=26.168     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1626.219        E(kin)=829.736       temperature=1034.801   |
 | Etotal =796.483    grad(E)=61.900     E(BOND)=224.799    E(ANGL)=382.109    |
 | E(IMPR)=90.598     E(VDW )=32.940     E(CDIH)=37.102     E(NOE )=28.935     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1634.745        E(kin)=820.086       temperature=1022.766   |
 | Etotal =814.659    grad(E)=64.231     E(BOND)=244.077    E(ANGL)=381.926    |
 | E(IMPR)=91.892     E(VDW )=31.100     E(CDIH)=41.927     E(NOE )=23.736     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1573.631        E(kin)=800.598       temperature=998.462    |
 | Etotal =773.033    grad(E)=64.300     E(BOND)=285.596    E(ANGL)=328.591    |
 | E(IMPR)=79.390     E(VDW )=26.541     E(CDIH)=29.577     E(NOE )=23.337     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1571.418        E(kin)=796.137       temperature=992.898    |
 | Etotal =775.280    grad(E)=60.960     E(BOND)=226.463    E(ANGL)=378.054    |
 | E(IMPR)=92.305     E(VDW )=25.969     E(CDIH)=33.990     E(NOE )=18.500     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1593.994        E(kin)=828.404       temperature=1033.140   |
 | Etotal =765.589    grad(E)=62.420     E(BOND)=225.769    E(ANGL)=359.793    |
 | E(IMPR)=99.726     E(VDW )=26.991     E(CDIH)=35.944     E(NOE )=17.366     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1592.888        E(kin)=810.183       temperature=1010.416   |
 | Etotal =782.705    grad(E)=63.287     E(BOND)=252.586    E(ANGL)=383.994    |
 | E(IMPR)=61.545     E(VDW )=23.984     E(CDIH)=43.487     E(NOE )=17.109     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1594.942        E(kin)=864.266       temperature=1077.864   |
 | Etotal =730.676    grad(E)=61.722     E(BOND)=246.026    E(ANGL)=323.427    |
 | E(IMPR)=70.631     E(VDW )=23.937     E(CDIH)=47.111     E(NOE )=19.544     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1608.312        E(kin)=813.308       temperature=1014.312   |
 | Etotal =795.005    grad(E)=63.698     E(BOND)=259.683    E(ANGL)=348.007    |
 | E(IMPR)=81.212     E(VDW )=22.194     E(CDIH)=51.304     E(NOE )=32.605     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1596.567        E(kin)=823.060       temperature=1026.475   |
 | Etotal =773.507    grad(E)=61.708     E(BOND)=223.494    E(ANGL)=371.940    |
 | E(IMPR)=90.077     E(VDW )=20.459     E(CDIH)=46.898     E(NOE )=20.638     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1627.344        E(kin)=853.884       temperature=1064.917   |
 | Etotal =773.460    grad(E)=63.561     E(BOND)=226.627    E(ANGL)=355.984    |
 | E(IMPR)=88.036     E(VDW )=19.035     E(CDIH)=50.766     E(NOE )=33.012     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1630.470        E(kin)=792.575       temperature=988.456    |
 | Etotal =837.895    grad(E)=62.741     E(BOND)=250.314    E(ANGL)=377.758    |
 | E(IMPR)=116.425    E(VDW )=18.597     E(CDIH)=50.033     E(NOE )=24.769     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1618.698        E(kin)=808.965       temperature=1008.897   |
 | Etotal =809.733    grad(E)=64.693     E(BOND)=234.673    E(ANGL)=388.833    |
 | E(IMPR)=89.338     E(VDW )=18.143     E(CDIH)=51.889     E(NOE )=26.856     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1594.225        E(kin)=787.865       temperature=982.581    |
 | Etotal =806.360    grad(E)=65.075     E(BOND)=233.282    E(ANGL)=363.234    |
 | E(IMPR)=103.012    E(VDW )=19.311     E(CDIH)=69.308     E(NOE )=18.214     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1643.485        E(kin)=805.240       temperature=1004.251   |
 | Etotal =838.245    grad(E)=65.991     E(BOND)=268.700    E(ANGL)=382.353    |
 | E(IMPR)=81.512     E(VDW )=19.853     E(CDIH)=73.023     E(NOE )=12.805     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1608.428        E(kin)=861.146       temperature=1073.974   |
 | Etotal =747.281    grad(E)=60.197     E(BOND)=232.476    E(ANGL)=348.855    |
 | E(IMPR)=79.448     E(VDW )=18.802     E(CDIH)=53.174     E(NOE )=14.526     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1599.123        E(kin)=785.769       temperature=979.967    |
 | Etotal =813.355    grad(E)=62.870     E(BOND)=258.494    E(ANGL)=394.273    |
 | E(IMPR)=88.299     E(VDW )=16.820     E(CDIH)=37.194     E(NOE )=18.275     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1592.513        E(kin)=794.624       temperature=991.011    |
 | Etotal =797.889    grad(E)=62.874     E(BOND)=239.127    E(ANGL)=379.337    |
 | E(IMPR)=101.187    E(VDW )=14.758     E(CDIH)=37.296     E(NOE )=26.185     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1594.995        E(kin)=817.807       temperature=1019.924   |
 | Etotal =777.188    grad(E)=61.810     E(BOND)=217.969    E(ANGL)=385.389    |
 | E(IMPR)=99.093     E(VDW )=13.844     E(CDIH)=43.621     E(NOE )=17.272     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1609.376        E(kin)=807.544       temperature=1007.125   |
 | Etotal =801.832    grad(E)=63.084     E(BOND)=243.802    E(ANGL)=399.650    |
 | E(IMPR)=83.086     E(VDW )=14.025     E(CDIH)=40.303     E(NOE )=20.966     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1573.703        E(kin)=813.426       temperature=1014.460   |
 | Etotal =760.278    grad(E)=62.356     E(BOND)=248.690    E(ANGL)=368.469    |
 | E(IMPR)=77.115     E(VDW )=14.232     E(CDIH)=37.443     E(NOE )=14.328     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1618.747        E(kin)=778.645       temperature=971.082    |
 | Etotal =840.102    grad(E)=67.546     E(BOND)=270.723    E(ANGL)=390.035    |
 | E(IMPR)=97.596     E(VDW )=16.643     E(CDIH)=35.675     E(NOE )=29.430     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1625.764        E(kin)=833.570       temperature=1039.583   |
 | Etotal =792.194    grad(E)=62.364     E(BOND)=252.977    E(ANGL)=364.738    |
 | E(IMPR)=79.757     E(VDW )=18.660     E(CDIH)=61.828     E(NOE )=14.234     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1643.644        E(kin)=789.607       temperature=984.754    |
 | Etotal =854.037    grad(E)=66.467     E(BOND)=271.007    E(ANGL)=400.546    |
 | E(IMPR)=81.219     E(VDW )=19.240     E(CDIH)=65.392     E(NOE )=16.634     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1622.823        E(kin)=774.344       temperature=965.719    |
 | Etotal =848.479    grad(E)=67.195     E(BOND)=272.681    E(ANGL)=410.940    |
 | E(IMPR)=79.537     E(VDW )=19.160     E(CDIH)=53.969     E(NOE )=12.192     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1625.400        E(kin)=821.695       temperature=1024.773   |
 | Etotal =803.705    grad(E)=63.402     E(BOND)=250.591    E(ANGL)=392.602    |
 | E(IMPR)=71.630     E(VDW )=16.581     E(CDIH)=47.678     E(NOE )=24.623     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1598.721        E(kin)=778.880       temperature=971.376    |
 | Etotal =819.841    grad(E)=64.994     E(BOND)=260.777    E(ANGL)=384.832    |
 | E(IMPR)=92.908     E(VDW )=17.511     E(CDIH)=50.537     E(NOE )=13.276     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1638.249        E(kin)=812.634       temperature=1013.472   |
 | Etotal =825.615    grad(E)=65.303     E(BOND)=279.089    E(ANGL)=384.056    |
 | E(IMPR)=78.425     E(VDW )=18.585     E(CDIH)=47.657     E(NOE )=17.803     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1629.095        E(kin)=820.384       temperature=1023.138   |
 | Etotal =808.711    grad(E)=64.958     E(BOND)=232.650    E(ANGL)=384.775    |
 | E(IMPR)=93.844     E(VDW )=20.571     E(CDIH)=57.385     E(NOE )=19.486     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1617.410        E(kin)=830.396       temperature=1035.624   |
 | Etotal =787.015    grad(E)=65.274     E(BOND)=273.721    E(ANGL)=336.452    |
 | E(IMPR)=79.019     E(VDW )=23.222     E(CDIH)=54.443     E(NOE )=20.157     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1632.119        E(kin)=793.915       temperature=990.127    |
 | Etotal =838.204    grad(E)=68.258     E(BOND)=288.625    E(ANGL)=363.168    |
 | E(IMPR)=92.967     E(VDW )=26.535     E(CDIH)=51.450     E(NOE )=15.459     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1624.176        E(kin)=807.189       temperature=1006.681   |
 | Etotal =816.988    grad(E)=63.189     E(BOND)=241.851    E(ANGL)=392.770    |
 | E(IMPR)=88.783     E(VDW )=28.679     E(CDIH)=51.268     E(NOE )=13.637     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1671.318        E(kin)=789.745       temperature=984.926    |
 | Etotal =881.573    grad(E)=68.576     E(BOND)=280.933    E(ANGL)=396.002    |
 | E(IMPR)=100.496    E(VDW )=29.030     E(CDIH)=63.400     E(NOE )=11.711     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1666.402        E(kin)=789.853       temperature=985.061    |
 | Etotal =876.549    grad(E)=64.284     E(BOND)=253.713    E(ANGL)=433.621    |
 | E(IMPR)=74.640     E(VDW )=29.788     E(CDIH)=64.973     E(NOE )=19.814     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1663.962        E(kin)=816.064       temperature=1017.750   |
 | Etotal =847.898    grad(E)=64.381     E(BOND)=259.621    E(ANGL)=395.966    |
 | E(IMPR)=84.196     E(VDW )=27.035     E(CDIH)=65.684     E(NOE )=15.396     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1647.544        E(kin)=772.575       temperature=963.513    |
 | Etotal =874.969    grad(E)=67.836     E(BOND)=256.810    E(ANGL)=429.771    |
 | E(IMPR)=102.355    E(VDW )=26.004     E(CDIH)=47.647     E(NOE )=12.382     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1618.531        E(kin)=815.039       temperature=1016.471   |
 | Etotal =803.492    grad(E)=66.802     E(BOND)=268.851    E(ANGL)=380.633    |
 | E(IMPR)=67.429     E(VDW )=24.154     E(CDIH)=45.419     E(NOE )=17.005     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1615.708        E(kin)=781.722       temperature=974.920    |
 | Etotal =833.986    grad(E)=68.345     E(BOND)=285.868    E(ANGL)=375.857    |
 | E(IMPR)=79.437     E(VDW )=22.743     E(CDIH)=44.234     E(NOE )=25.846     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1593.212        E(kin)=789.774       temperature=984.962    |
 | Etotal =803.438    grad(E)=65.472     E(BOND)=253.113    E(ANGL)=405.878    |
 | E(IMPR)=62.684     E(VDW )=20.827     E(CDIH)=39.174     E(NOE )=21.762     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1609.128        E(kin)=835.391       temperature=1041.854   |
 | Etotal =773.737    grad(E)=67.923     E(BOND)=284.583    E(ANGL)=344.609    |
 | E(IMPR)=67.610     E(VDW )=18.790     E(CDIH)=41.514     E(NOE )=16.631     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1581.984        E(kin)=785.569       temperature=979.719    |
 | Etotal =796.415    grad(E)=66.765     E(BOND)=291.204    E(ANGL)=349.548    |
 | E(IMPR)=82.752     E(VDW )=16.183     E(CDIH)=31.774     E(NOE )=24.953     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1577.442        E(kin)=772.061       temperature=962.871    |
 | Etotal =805.381    grad(E)=70.898     E(BOND)=271.179    E(ANGL)=403.363    |
 | E(IMPR)=65.627     E(VDW )=13.507     E(CDIH)=35.112     E(NOE )=16.593     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1591.102        E(kin)=834.149       temperature=1040.304   |
 | Etotal =756.953    grad(E)=65.217     E(BOND)=253.922    E(ANGL)=358.012    |
 | E(IMPR)=67.015     E(VDW )=13.474     E(CDIH)=35.820     E(NOE )=28.711     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1634.614        E(kin)=778.095       temperature=970.397    |
 | Etotal =856.519    grad(E)=67.405     E(BOND)=251.848    E(ANGL)=428.950    |
 | E(IMPR)=77.960     E(VDW )=12.546     E(CDIH)=53.329     E(NOE )=31.885     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1595.334        E(kin)=800.193       temperature=997.956    |
 | Etotal =795.141    grad(E)=67.191     E(BOND)=284.031    E(ANGL)=370.149    |
 | E(IMPR)=75.531     E(VDW )=11.616     E(CDIH)=35.247     E(NOE )=18.567     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1580.340        E(kin)=816.214       temperature=1017.937   |
 | Etotal =764.125    grad(E)=65.301     E(BOND)=249.401    E(ANGL)=360.567    |
 | E(IMPR)=92.967     E(VDW )=12.660     E(CDIH)=32.988     E(NOE )=15.543     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1578.662        E(kin)=792.736       temperature=988.656    |
 | Etotal =785.926    grad(E)=66.627     E(BOND)=273.404    E(ANGL)=348.798    |
 | E(IMPR)=82.015     E(VDW )=13.238     E(CDIH)=54.935     E(NOE )=13.536     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1620.238        E(kin)=755.123       temperature=941.748    |
 | Etotal =865.115    grad(E)=66.918     E(BOND)=285.516    E(ANGL)=408.261    |
 | E(IMPR)=86.728     E(VDW )=14.555     E(CDIH)=59.114     E(NOE )=10.941     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1632.597        E(kin)=827.067       temperature=1031.472   |
 | Etotal =805.530    grad(E)=65.721     E(BOND)=250.591    E(ANGL)=383.918    |
 | E(IMPR)=92.053     E(VDW )=15.196     E(CDIH)=47.945     E(NOE )=15.827     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1602.896        E(kin)=805.527       temperature=1004.609   |
 | Etotal =797.369    grad(E)=64.206     E(BOND)=253.251    E(ANGL)=390.439    |
 | E(IMPR)=80.706     E(VDW )=13.293     E(CDIH)=49.782     E(NOE )=9.897      |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1595.753        E(kin)=813.741       temperature=1014.853   |
 | Etotal =782.012    grad(E)=66.985     E(BOND)=265.930    E(ANGL)=373.008    |
 | E(IMPR)=76.660     E(VDW )=14.192     E(CDIH)=31.445     E(NOE )=20.776     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1606.753        E(kin)=736.694       temperature=918.764    |
 | Etotal =870.059    grad(E)=68.434     E(BOND)=294.339    E(ANGL)=419.114    |
 | E(IMPR)=93.540     E(VDW )=14.385     E(CDIH)=34.687     E(NOE )=13.994     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1641.734        E(kin)=807.147       temperature=1006.629   |
 | Etotal =834.587    grad(E)=70.345     E(BOND)=286.849    E(ANGL)=386.055    |
 | E(IMPR)=76.031     E(VDW )=15.375     E(CDIH)=42.470     E(NOE )=27.806     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1607.471        E(kin)=837.283       temperature=1044.213   |
 | Etotal =770.188    grad(E)=64.095     E(BOND)=236.324    E(ANGL)=383.388    |
 | E(IMPR)=79.542     E(VDW )=16.708     E(CDIH)=41.126     E(NOE )=13.101     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1596.915        E(kin)=806.732       temperature=1006.112   |
 | Etotal =790.183    grad(E)=66.632     E(BOND)=252.998    E(ANGL)=390.863    |
 | E(IMPR)=71.382     E(VDW )=18.504     E(CDIH)=42.246     E(NOE )=14.190     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1616.296        E(kin)=836.972       temperature=1043.825   |
 | Etotal =779.324    grad(E)=65.610     E(BOND)=261.164    E(ANGL)=370.058    |
 | E(IMPR)=73.989     E(VDW )=20.446     E(CDIH)=41.399     E(NOE )=12.267     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1610.340        E(kin)=799.956       temperature=997.661    |
 | Etotal =810.384    grad(E)=67.435     E(BOND)=266.856    E(ANGL)=383.103    |
 | E(IMPR)=86.400     E(VDW )=21.870     E(CDIH)=41.997     E(NOE )=10.158     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1635.907        E(kin)=827.218       temperature=1031.661   |
 | Etotal =808.689    grad(E)=66.651     E(BOND)=248.864    E(ANGL)=398.277    |
 | E(IMPR)=74.327     E(VDW )=23.853     E(CDIH)=47.487     E(NOE )=15.880     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1630.707        E(kin)=796.345       temperature=993.158    |
 | Etotal =834.361    grad(E)=67.429     E(BOND)=276.729    E(ANGL)=365.934    |
 | E(IMPR)=103.604    E(VDW )=24.328     E(CDIH)=52.030     E(NOE )=11.737     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1661.027        E(kin)=741.432       temperature=924.674    |
 | Etotal =919.595    grad(E)=73.016     E(BOND)=315.527    E(ANGL)=425.341    |
 | E(IMPR)=99.151     E(VDW )=21.962     E(CDIH)=36.381     E(NOE )=21.233     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1619.175        E(kin)=795.184       temperature=991.710    |
 | Etotal =823.991    grad(E)=65.605     E(BOND)=274.745    E(ANGL)=371.489    |
 | E(IMPR)=90.739     E(VDW )=25.020     E(CDIH)=27.692     E(NOE )=34.305     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1595.826        E(kin)=809.432       temperature=1009.478   |
 | Etotal =786.395    grad(E)=63.914     E(BOND)=257.230    E(ANGL)=371.055    |
 | E(IMPR)=77.865     E(VDW )=23.541     E(CDIH)=28.738     E(NOE )=27.966     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1612.103        E(kin)=780.217       temperature=973.044    |
 | Etotal =831.885    grad(E)=68.289     E(BOND)=296.305    E(ANGL)=377.638    |
 | E(IMPR)=79.325     E(VDW )=23.791     E(CDIH)=34.008     E(NOE )=20.819     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1643.339        E(kin)=781.463       temperature=974.597    |
 | Etotal =861.876    grad(E)=68.774     E(BOND)=282.961    E(ANGL)=394.465    |
 | E(IMPR)=101.464    E(VDW )=23.494     E(CDIH)=33.376     E(NOE )=26.118     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1576.675        E(kin)=820.541       temperature=1023.333   |
 | Etotal =756.134    grad(E)=64.016     E(BOND)=245.136    E(ANGL)=368.922    |
 | E(IMPR)=61.972     E(VDW )=23.283     E(CDIH)=31.363     E(NOE )=25.458     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1595.813        E(kin)=817.980       temperature=1020.140   |
 | Etotal =777.832    grad(E)=65.737     E(BOND)=280.187    E(ANGL)=347.207    |
 | E(IMPR)=77.183     E(VDW )=21.233     E(CDIH)=32.925     E(NOE )=19.097     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1612.991        E(kin)=810.175       temperature=1010.405   |
 | Etotal =802.816    grad(E)=66.808     E(BOND)=253.705    E(ANGL)=405.924    |
 | E(IMPR)=58.024     E(VDW )=22.149     E(CDIH)=36.187     E(NOE )=26.827     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1641.207        E(kin)=793.113       temperature=989.127    |
 | Etotal =848.094    grad(E)=67.176     E(BOND)=310.308    E(ANGL)=383.712    |
 | E(IMPR)=75.030     E(VDW )=21.798     E(CDIH)=40.284     E(NOE )=16.962     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1637.291        E(kin)=837.905       temperature=1044.989   |
 | Etotal =799.386    grad(E)=66.284     E(BOND)=248.643    E(ANGL)=386.182    |
 | E(IMPR)=87.136     E(VDW )=21.854     E(CDIH)=45.185     E(NOE )=10.385     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1625.900        E(kin)=814.763       temperature=1016.127   |
 | Etotal =811.137    grad(E)=65.938     E(BOND)=265.264    E(ANGL)=375.348    |
 | E(IMPR)=92.357     E(VDW )=19.726     E(CDIH)=39.444     E(NOE )=18.997     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1618.718        E(kin)=744.253       temperature=928.191    |
 | Etotal =874.466    grad(E)=70.126     E(BOND)=327.834    E(ANGL)=369.464    |
 | E(IMPR)=103.911    E(VDW )=18.067     E(CDIH)=37.327     E(NOE )=17.862     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1625.636        E(kin)=775.733       temperature=967.451    |
 | Etotal =849.903    grad(E)=67.699     E(BOND)=284.187    E(ANGL)=410.435    |
 | E(IMPR)=64.463     E(VDW )=18.156     E(CDIH)=34.024     E(NOE )=38.638     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1603.563        E(kin)=758.545       temperature=946.015    |
 | Etotal =845.018    grad(E)=68.692     E(BOND)=291.563    E(ANGL)=401.398    |
 | E(IMPR)=83.275     E(VDW )=17.631     E(CDIH)=31.749     E(NOE )=19.401     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1629.445        E(kin)=794.929       temperature=991.392    |
 | Etotal =834.515    grad(E)=67.990     E(BOND)=282.542    E(ANGL)=418.323    |
 | E(IMPR)=63.413     E(VDW )=19.149     E(CDIH)=37.276     E(NOE )=13.812     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1613.659        E(kin)=871.938       temperature=1087.433   |
 | Etotal =741.721    grad(E)=64.024     E(BOND)=264.467    E(ANGL)=352.323    |
 | E(IMPR)=61.230     E(VDW )=19.081     E(CDIH)=31.148     E(NOE )=13.471     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1594.039        E(kin)=815.678       temperature=1017.269   |
 | Etotal =778.361    grad(E)=65.396     E(BOND)=261.996    E(ANGL)=384.310    |
 | E(IMPR)=76.184     E(VDW )=16.384     E(CDIH)=25.089     E(NOE )=14.399     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1576.984        E(kin)=752.769       temperature=938.812    |
 | Etotal =824.215    grad(E)=67.655     E(BOND)=298.145    E(ANGL)=393.455    |
 | E(IMPR)=71.386     E(VDW )=15.780     E(CDIH)=37.784     E(NOE )=7.666      |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1608.772        E(kin)=824.312       temperature=1028.037   |
 | Etotal =784.459    grad(E)=65.106     E(BOND)=265.090    E(ANGL)=370.388    |
 | E(IMPR)=79.385     E(VDW )=16.304     E(CDIH)=38.067     E(NOE )=15.225     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1627.999        E(kin)=794.787       temperature=991.214    |
 | Etotal =833.212    grad(E)=68.289     E(BOND)=277.649    E(ANGL)=385.288    |
 | E(IMPR)=83.927     E(VDW )=18.676     E(CDIH)=55.518     E(NOE )=12.154     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1613.639        E(kin)=792.862       temperature=988.814    |
 | Etotal =820.777    grad(E)=68.901     E(BOND)=284.570    E(ANGL)=382.417    |
 | E(IMPR)=83.657     E(VDW )=19.134     E(CDIH)=38.238     E(NOE )=12.761     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1600.925        E(kin)=827.882       temperature=1032.488   |
 | Etotal =773.044    grad(E)=67.400     E(BOND)=258.149    E(ANGL)=371.410    |
 | E(IMPR)=85.392     E(VDW )=18.738     E(CDIH)=25.301     E(NOE )=14.053     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1662.343        E(kin)=810.837       temperature=1011.231   |
 | Etotal =851.506    grad(E)=69.345     E(BOND)=277.758    E(ANGL)=408.029    |
 | E(IMPR)=107.138    E(VDW )=18.882     E(CDIH)=22.619     E(NOE )=17.080     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1637.498        E(kin)=779.782       temperature=972.501    |
 | Etotal =857.716    grad(E)=69.761     E(BOND)=273.755    E(ANGL)=430.048    |
 | E(IMPR)=94.289     E(VDW )=18.405     E(CDIH)=21.114     E(NOE )=20.104     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1598.988        E(kin)=797.316       temperature=994.369    |
 | Etotal =801.672    grad(E)=68.682     E(BOND)=261.116    E(ANGL)=401.256    |
 | E(IMPR)=68.847     E(VDW )=19.733     E(CDIH)=29.230     E(NOE )=21.491     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1623.142        E(kin)=828.145       temperature=1032.817   |
 | Etotal =794.997    grad(E)=67.374     E(BOND)=257.860    E(ANGL)=391.256    |
 | E(IMPR)=78.832     E(VDW )=20.701     E(CDIH)=34.896     E(NOE )=11.452     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1622.109        E(kin)=813.611       temperature=1014.690   |
 | Etotal =808.498    grad(E)=67.780     E(BOND)=294.877    E(ANGL)=361.261    |
 | E(IMPR)=83.230     E(VDW )=20.810     E(CDIH)=33.973     E(NOE )=14.347     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1645.911        E(kin)=836.853       temperature=1043.677   |
 | Etotal =809.058    grad(E)=68.056     E(BOND)=289.252    E(ANGL)=369.866    |
 | E(IMPR)=85.112     E(VDW )=17.240     E(CDIH)=29.543     E(NOE )=18.045     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1603.737        E(kin)=847.722       temperature=1057.232   |
 | Etotal =756.016    grad(E)=66.266     E(BOND)=276.316    E(ANGL)=343.019    |
 | E(IMPR)=71.914     E(VDW )=16.261     E(CDIH)=20.123     E(NOE )=28.383     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1617.945        E(kin)=796.427       temperature=993.260    |
 | Etotal =821.517    grad(E)=66.248     E(BOND)=247.766    E(ANGL)=437.337    |
 | E(IMPR)=66.810     E(VDW )=16.893     E(CDIH)=27.589     E(NOE )=25.123     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1602.895        E(kin)=799.685       temperature=997.322    |
 | Etotal =803.211    grad(E)=68.103     E(BOND)=283.962    E(ANGL)=384.753    |
 | E(IMPR)=68.560     E(VDW )=20.942     E(CDIH)=29.980     E(NOE )=15.014     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1639.739        E(kin)=792.065       temperature=987.819    |
 | Etotal =847.675    grad(E)=68.271     E(BOND)=284.930    E(ANGL)=402.609    |
 | E(IMPR)=71.866     E(VDW )=20.313     E(CDIH)=35.406     E(NOE )=32.552     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1632.382        E(kin)=815.590       temperature=1017.159   |
 | Etotal =816.792    grad(E)=68.114     E(BOND)=266.067    E(ANGL)=417.593    |
 | E(IMPR)=53.498     E(VDW )=21.690     E(CDIH)=37.140     E(NOE )=20.804     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1610.114        E(kin)=771.109       temperature=961.684    |
 | Etotal =839.005    grad(E)=68.990     E(BOND)=293.748    E(ANGL)=401.256    |
 | E(IMPR)=81.831     E(VDW )=18.903     E(CDIH)=26.477     E(NOE )=16.791     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1619.379        E(kin)=776.025       temperature=967.815    |
 | Etotal =843.354    grad(E)=69.832     E(BOND)=297.773    E(ANGL)=398.419    |
 | E(IMPR)=71.512     E(VDW )=17.839     E(CDIH)=24.209     E(NOE )=33.602     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1640.236        E(kin)=755.641       temperature=942.393    |
 | Etotal =884.595    grad(E)=69.845     E(BOND)=301.587    E(ANGL)=402.132    |
 | E(IMPR)=110.037    E(VDW )=17.052     E(CDIH)=19.691     E(NOE )=34.095     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1607.241        E(kin)=780.917       temperature=973.916    |
 | Etotal =826.324    grad(E)=69.913     E(BOND)=276.264    E(ANGL)=413.622    |
 | E(IMPR)=75.762     E(VDW )=18.467     E(CDIH)=22.231     E(NOE )=19.977     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1638.449        E(kin)=798.699       temperature=996.093    |
 | Etotal =839.751    grad(E)=68.132     E(BOND)=280.040    E(ANGL)=388.701    |
 | E(IMPR)=108.294    E(VDW )=19.363     E(CDIH)=31.280     E(NOE )=12.073     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1636.296        E(kin)=829.817       temperature=1034.902   |
 | Etotal =806.479    grad(E)=67.830     E(BOND)=289.362    E(ANGL)=364.539    |
 | E(IMPR)=83.185     E(VDW )=19.151     E(CDIH)=29.052     E(NOE )=21.191     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1613.876        E(kin)=761.717       temperature=949.971    |
 | Etotal =852.160    grad(E)=72.029     E(BOND)=303.991    E(ANGL)=411.256    |
 | E(IMPR)=77.894     E(VDW )=17.516     E(CDIH)=20.032     E(NOE )=21.470     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1601.998        E(kin)=821.411       temperature=1024.418   |
 | Etotal =780.587    grad(E)=66.389     E(BOND)=256.526    E(ANGL)=371.148    |
 | E(IMPR)=88.906     E(VDW )=16.159     E(CDIH)=24.892     E(NOE )=22.956     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1646.548        E(kin)=801.053       temperature=999.029    |
 | Etotal =845.495    grad(E)=68.336     E(BOND)=296.103    E(ANGL)=388.117    |
 | E(IMPR)=93.077     E(VDW )=15.157     E(CDIH)=32.043     E(NOE )=20.999     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1623.985        E(kin)=815.269       temperature=1016.759   |
 | Etotal =808.716    grad(E)=65.522     E(BOND)=306.338    E(ANGL)=337.829    |
 | E(IMPR)=78.724     E(VDW )=15.111     E(CDIH)=39.545     E(NOE )=31.170     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1610.579        E(kin)=796.336       temperature=993.146    |
 | Etotal =814.243    grad(E)=68.056     E(BOND)=319.135    E(ANGL)=345.236    |
 | E(IMPR)=76.923     E(VDW )=14.598     E(CDIH)=38.653     E(NOE )=19.698     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1626.885        E(kin)=795.932       temperature=992.643    |
 | Etotal =830.953    grad(E)=69.123     E(BOND)=278.252    E(ANGL)=413.882    |
 | E(IMPR)=65.525     E(VDW )=14.815     E(CDIH)=30.050     E(NOE )=28.429     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1623.239        E(kin)=830.970       temperature=1036.340   |
 | Etotal =792.269    grad(E)=65.274     E(BOND)=262.742    E(ANGL)=377.543    |
 | E(IMPR)=86.566     E(VDW )=14.114     E(CDIH)=35.149     E(NOE )=16.155     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1602.497        E(kin)=821.370       temperature=1024.367   |
 | Etotal =781.127    grad(E)=65.228     E(BOND)=257.387    E(ANGL)=373.389    |
 | E(IMPR)=88.176     E(VDW )=13.961     E(CDIH)=35.245     E(NOE )=12.969     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1606.754        E(kin)=777.471       temperature=969.619    |
 | Etotal =829.283    grad(E)=68.742     E(BOND)=321.815    E(ANGL)=361.417    |
 | E(IMPR)=77.943     E(VDW )=13.157     E(CDIH)=31.220     E(NOE )=23.731     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1600.013        E(kin)=745.551       temperature=929.810    |
 | Etotal =854.462    grad(E)=68.505     E(BOND)=287.103    E(ANGL)=411.844    |
 | E(IMPR)=81.288     E(VDW )=14.955     E(CDIH)=38.784     E(NOE )=20.488     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1633.319        E(kin)=821.861       temperature=1024.979   |
 | Etotal =811.458    grad(E)=66.926     E(BOND)=263.464    E(ANGL)=377.889    |
 | E(IMPR)=91.279     E(VDW )=17.500     E(CDIH)=36.167     E(NOE )=25.159     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1661.157        E(kin)=807.188       temperature=1006.681   |
 | Etotal =853.969    grad(E)=69.344     E(BOND)=286.718    E(ANGL)=391.306    |
 | E(IMPR)=107.034    E(VDW )=18.327     E(CDIH)=33.238     E(NOE )=17.345     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1627.721        E(kin)=804.423       temperature=1003.232   |
 | Etotal =823.298    grad(E)=69.420     E(BOND)=282.992    E(ANGL)=386.805    |
 | E(IMPR)=94.824     E(VDW )=16.143     E(CDIH)=26.520     E(NOE )=16.014     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1610.211        E(kin)=801.794       temperature=999.953    |
 | Etotal =808.417    grad(E)=67.951     E(BOND)=285.465    E(ANGL)=362.285    |
 | E(IMPR)=86.406     E(VDW )=14.067     E(CDIH)=25.638     E(NOE )=34.557     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1594.136        E(kin)=838.767       temperature=1046.064   |
 | Etotal =755.368    grad(E)=65.040     E(BOND)=238.655    E(ANGL)=372.815    |
 | E(IMPR)=89.799     E(VDW )=13.362     E(CDIH)=20.868     E(NOE )=19.869     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1599.696        E(kin)=785.932       temperature=980.170    |
 | Etotal =813.764    grad(E)=69.371     E(BOND)=299.383    E(ANGL)=369.629    |
 | E(IMPR)=102.562    E(VDW )=13.688     E(CDIH)=23.068     E(NOE )=5.434      |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1604.735        E(kin)=822.529       temperature=1025.813   |
 | Etotal =782.206    grad(E)=65.867     E(BOND)=289.377    E(ANGL)=352.642    |
 | E(IMPR)=79.210     E(VDW )=14.000     E(CDIH)=33.933     E(NOE )=13.045     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1621.241        E(kin)=789.593       temperature=984.737    |
 | Etotal =831.648    grad(E)=67.402     E(BOND)=308.174    E(ANGL)=385.059    |
 | E(IMPR)=76.241     E(VDW )=14.038     E(CDIH)=32.337     E(NOE )=15.799     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1616.489        E(kin)=765.338       temperature=954.488    |
 | Etotal =851.151    grad(E)=68.993     E(BOND)=280.304    E(ANGL)=417.625    |
 | E(IMPR)=88.009     E(VDW )=15.052     E(CDIH)=34.725     E(NOE )=15.436     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1626.476        E(kin)=750.710       temperature=936.244    |
 | Etotal =875.766    grad(E)=70.665     E(BOND)=284.230    E(ANGL)=434.131    |
 | E(IMPR)=83.315     E(VDW )=14.864     E(CDIH)=29.007     E(NOE )=30.219     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1627.219        E(kin)=827.395       temperature=1031.882   |
 | Etotal =799.824    grad(E)=65.668     E(BOND)=270.802    E(ANGL)=383.302    |
 | E(IMPR)=93.816     E(VDW )=15.827     E(CDIH)=19.858     E(NOE )=16.219     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1623.201        E(kin)=787.023       temperature=981.531    |
 | Etotal =836.178    grad(E)=68.961     E(BOND)=279.110    E(ANGL)=405.470    |
 | E(IMPR)=82.978     E(VDW )=16.296     E(CDIH)=27.912     E(NOE )=24.412     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1627.944        E(kin)=801.449       temperature=999.523    |
 | Etotal =826.495    grad(E)=68.053     E(BOND)=301.424    E(ANGL)=388.399    |
 | E(IMPR)=79.625     E(VDW )=14.713     E(CDIH)=24.656     E(NOE )=17.680     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1634.642        E(kin)=724.177       temperature=903.154    |
 | Etotal =910.465    grad(E)=69.455     E(BOND)=298.589    E(ANGL)=478.614    |
 | E(IMPR)=70.781     E(VDW )=16.106     E(CDIH)=24.724     E(NOE )=21.651     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1643.144        E(kin)=839.332       temperature=1046.769   |
 | Etotal =803.811    grad(E)=65.769     E(BOND)=249.856    E(ANGL)=401.299    |
 | E(IMPR)=89.204     E(VDW )=14.895     E(CDIH)=27.114     E(NOE )=21.443     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1600.325        E(kin)=791.899       temperature=987.613    |
 | Etotal =808.426    grad(E)=67.402     E(BOND)=285.522    E(ANGL)=381.031    |
 | E(IMPR)=77.319     E(VDW )=15.233     E(CDIH)=30.986     E(NOE )=18.335     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1645.758        E(kin)=850.785       temperature=1061.052   |
 | Etotal =794.973    grad(E)=67.821     E(BOND)=262.987    E(ANGL)=380.369    |
 | E(IMPR)=76.400     E(VDW )=16.286     E(CDIH)=29.114     E(NOE )=29.818     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1622.538        E(kin)=814.862       temperature=1016.251   |
 | Etotal =807.676    grad(E)=67.584     E(BOND)=317.287    E(ANGL)=356.665    |
 | E(IMPR)=68.399     E(VDW )=14.971     E(CDIH)=29.906     E(NOE )=20.447     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1618.171        E(kin)=774.072       temperature=965.380    |
 | Etotal =844.099    grad(E)=71.269     E(BOND)=296.981    E(ANGL)=396.672    |
 | E(IMPR)=88.625     E(VDW )=14.137     E(CDIH)=33.227     E(NOE )=14.457     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1633.640        E(kin)=791.540       temperature=987.165    |
 | Etotal =842.100    grad(E)=69.050     E(BOND)=256.010    E(ANGL)=421.137    |
 | E(IMPR)=76.285     E(VDW )=15.026     E(CDIH)=37.678     E(NOE )=35.964     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1613.142        E(kin)=783.246       temperature=976.821    |
 | Etotal =829.896    grad(E)=68.881     E(BOND)=278.300    E(ANGL)=404.206    |
 | E(IMPR)=80.245     E(VDW )=15.035     E(CDIH)=34.333     E(NOE )=17.778     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1603.402        E(kin)=801.945       temperature=1000.141   |
 | Etotal =801.457    grad(E)=69.705     E(BOND)=288.748    E(ANGL)=385.098    |
 | E(IMPR)=66.871     E(VDW )=16.619     E(CDIH)=29.697     E(NOE )=14.425     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1615.763        E(kin)=808.308       temperature=1008.077   |
 | Etotal =807.455    grad(E)=66.259     E(BOND)=284.962    E(ANGL)=378.595    |
 | E(IMPR)=73.530     E(VDW )=16.376     E(CDIH)=34.660     E(NOE )=19.331     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1641.401        E(kin)=810.256       temperature=1010.507   |
 | Etotal =831.144    grad(E)=67.143     E(BOND)=270.722    E(ANGL)=395.292    |
 | E(IMPR)=83.831     E(VDW )=16.811     E(CDIH)=34.676     E(NOE )=29.812     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1623.745        E(kin)=815.669       temperature=1017.257   |
 | Etotal =808.077    grad(E)=64.677     E(BOND)=264.914    E(ANGL)=407.045    |
 | E(IMPR)=70.192     E(VDW )=18.138     E(CDIH)=27.338     E(NOE )=20.450     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1623.499        E(kin)=812.333       temperature=1013.096   |
 | Etotal =811.167    grad(E)=68.168     E(BOND)=260.018    E(ANGL)=374.633    |
 | E(IMPR)=107.816    E(VDW )=19.042     E(CDIH)=27.408     E(NOE )=22.250     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1612.589        E(kin)=781.605       temperature=974.774    |
 | Etotal =830.985    grad(E)=68.848     E(BOND)=273.326    E(ANGL)=411.188    |
 | E(IMPR)=84.948     E(VDW )=19.689     E(CDIH)=30.355     E(NOE )=11.478     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1608.660        E(kin)=810.146       temperature=1010.369   |
 | Etotal =798.514    grad(E)=67.535     E(BOND)=310.595    E(ANGL)=363.187    |
 | E(IMPR)=66.653     E(VDW )=19.455     E(CDIH)=28.008     E(NOE )=10.615     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1641.371        E(kin)=828.488       temperature=1033.244   |
 | Etotal =812.884    grad(E)=67.169     E(BOND)=286.547    E(ANGL)=380.190    |
 | E(IMPR)=72.570     E(VDW )=20.319     E(CDIH)=35.495     E(NOE )=17.762     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1661.285        E(kin)=781.283       temperature=974.373    |
 | Etotal =880.001    grad(E)=69.123     E(BOND)=299.357    E(ANGL)=413.694    |
 | E(IMPR)=102.168    E(VDW )=19.132     E(CDIH)=31.024     E(NOE )=14.625     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1648.681        E(kin)=810.425       temperature=1010.717   |
 | Etotal =838.256    grad(E)=67.229     E(BOND)=276.854    E(ANGL)=385.346    |
 | E(IMPR)=105.179    E(VDW )=19.698     E(CDIH)=34.190     E(NOE )=16.989     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1629.462        E(kin)=828.094       temperature=1032.753   |
 | Etotal =801.368    grad(E)=67.213     E(BOND)=288.956    E(ANGL)=339.382    |
 | E(IMPR)=112.935    E(VDW )=19.553     E(CDIH)=29.327     E(NOE )=11.216     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1629.239        E(kin)=790.411       temperature=985.757    |
 | Etotal =838.828    grad(E)=69.561     E(BOND)=316.066    E(ANGL)=372.723    |
 | E(IMPR)=77.579     E(VDW )=18.464     E(CDIH)=35.310     E(NOE )=18.686     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1624.135        E(kin)=799.887       temperature=997.575    |
 | Etotal =824.248    grad(E)=67.088     E(BOND)=271.794    E(ANGL)=403.737    |
 | E(IMPR)=77.377     E(VDW )=19.354     E(CDIH)=34.559     E(NOE )=17.427     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1612.424        E(kin)=798.301       temperature=995.597    |
 | Etotal =814.123    grad(E)=66.048     E(BOND)=288.084    E(ANGL)=384.513    |
 | E(IMPR)=71.639     E(VDW )=17.935     E(CDIH)=25.649     E(NOE )=26.303     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1606.583        E(kin)=823.746       temperature=1027.330   |
 | Etotal =782.838    grad(E)=65.358     E(BOND)=255.256    E(ANGL)=381.982    |
 | E(IMPR)=75.325     E(VDW )=16.466     E(CDIH)=31.754     E(NOE )=22.056     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1624.478        E(kin)=818.357       temperature=1020.610   |
 | Etotal =806.121    grad(E)=68.947     E(BOND)=270.698    E(ANGL)=383.474    |
 | E(IMPR)=81.095     E(VDW )=16.803     E(CDIH)=31.154     E(NOE )=22.896     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1609.868        E(kin)=775.999       temperature=967.783    |
 | Etotal =833.869    grad(E)=68.099     E(BOND)=293.942    E(ANGL)=388.679    |
 | E(IMPR)=82.155     E(VDW )=16.187     E(CDIH)=35.859     E(NOE )=17.046     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1627.320        E(kin)=858.164       temperature=1070.255   |
 | Etotal =769.156    grad(E)=64.298     E(BOND)=270.300    E(ANGL)=364.059    |
 | E(IMPR)=66.867     E(VDW )=15.957     E(CDIH)=35.255     E(NOE )=16.719     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1650.273        E(kin)=828.761       temperature=1033.585   |
 | Etotal =821.512    grad(E)=69.234     E(BOND)=272.389    E(ANGL)=398.189    |
 | E(IMPR)=85.323     E(VDW )=14.117     E(CDIH)=38.266     E(NOE )=13.228     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1611.032        E(kin)=797.838       temperature=995.020    |
 | Etotal =813.194    grad(E)=67.179     E(BOND)=303.307    E(ANGL)=370.272    |
 | E(IMPR)=83.218     E(VDW )=14.107     E(CDIH)=32.390     E(NOE )=9.899      |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1616.700        E(kin)=782.740       temperature=976.191    |
 | Etotal =833.959    grad(E)=71.519     E(BOND)=288.026    E(ANGL)=412.459    |
 | E(IMPR)=75.943     E(VDW )=12.929     E(CDIH)=29.600     E(NOE )=15.003     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1570.041        E(kin)=823.560       temperature=1027.099   |
 | Etotal =746.481    grad(E)=64.480     E(BOND)=262.857    E(ANGL)=336.420    |
 | E(IMPR)=83.652     E(VDW )=13.008     E(CDIH)=32.405     E(NOE )=18.138     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1624.611        E(kin)=787.821       temperature=982.527    |
 | Etotal =836.789    grad(E)=69.561     E(BOND)=294.314    E(ANGL)=386.524    |
 | E(IMPR)=79.394     E(VDW )=14.666     E(CDIH)=46.790     E(NOE )=15.101     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1606.442        E(kin)=774.518       temperature=965.936    |
 | Etotal =831.925    grad(E)=66.475     E(BOND)=266.883    E(ANGL)=414.309    |
 | E(IMPR)=77.458     E(VDW )=15.910     E(CDIH)=42.522     E(NOE )=14.842     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1615.700        E(kin)=811.286       temperature=1011.791   |
 | Etotal =804.415    grad(E)=64.899     E(BOND)=280.051    E(ANGL)=360.846    |
 | E(IMPR)=103.785    E(VDW )=15.618     E(CDIH)=32.981     E(NOE )=11.134     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1621.002        E(kin)=782.797       temperature=976.261    |
 | Etotal =838.206    grad(E)=67.560     E(BOND)=279.992    E(ANGL)=387.074    |
 | E(IMPR)=103.049    E(VDW )=16.294     E(CDIH)=36.397     E(NOE )=15.399     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1631.210        E(kin)=786.081       temperature=980.357    |
 | Etotal =845.129    grad(E)=69.077     E(BOND)=307.880    E(ANGL)=376.067    |
 | E(IMPR)=94.790     E(VDW )=16.029     E(CDIH)=33.403     E(NOE )=16.961     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1648.011        E(kin)=825.111       temperature=1029.033   |
 | Etotal =822.900    grad(E)=68.106     E(BOND)=288.500    E(ANGL)=379.567    |
 | E(IMPR)=98.069     E(VDW )=15.235     E(CDIH)=26.449     E(NOE )=15.081     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1624.504        E(kin)=837.677       temperature=1044.704   |
 | Etotal =786.828    grad(E)=64.638     E(BOND)=230.473    E(ANGL)=399.666    |
 | E(IMPR)=88.123     E(VDW )=16.117     E(CDIH)=36.354     E(NOE )=16.095     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1617.079        E(kin)=799.847       temperature=997.525    |
 | Etotal =817.232    grad(E)=70.558     E(BOND)=265.526    E(ANGL)=401.423    |
 | E(IMPR)=83.413     E(VDW )=16.637     E(CDIH)=43.285     E(NOE )=6.948      |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1604.945        E(kin)=778.213       temperature=970.545    |
 | Etotal =826.732    grad(E)=66.514     E(BOND)=281.453    E(ANGL)=401.927    |
 | E(IMPR)=83.834     E(VDW )=16.500     E(CDIH)=32.703     E(NOE )=10.316     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1615.202        E(kin)=784.858       temperature=978.831    |
 | Etotal =830.345    grad(E)=68.212     E(BOND)=283.668    E(ANGL)=395.104    |
 | E(IMPR)=85.047     E(VDW )=17.264     E(CDIH)=33.873     E(NOE )=15.388     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1637.247        E(kin)=794.133       temperature=990.398    |
 | Etotal =843.114    grad(E)=70.177     E(BOND)=309.157    E(ANGL)=377.609    |
 | E(IMPR)=89.772     E(VDW )=16.474     E(CDIH)=38.063     E(NOE )=12.040     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1603.019        E(kin)=811.154       temperature=1011.627   |
 | Etotal =791.865    grad(E)=65.384     E(BOND)=299.342    E(ANGL)=349.250    |
 | E(IMPR)=80.774     E(VDW )=17.188     E(CDIH)=28.824     E(NOE )=16.487     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1587.486        E(kin)=803.742       temperature=1002.382   |
 | Etotal =783.744    grad(E)=67.592     E(BOND)=293.101    E(ANGL)=354.184    |
 | E(IMPR)=75.330     E(VDW )=17.710     E(CDIH)=31.985     E(NOE )=11.434     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2678.670        E(kin)=785.835       temperature=980.050    |
 | Etotal =1892.836   grad(E)=140.736    E(BOND)=302.574    E(ANGL)=953.556    |
 | E(IMPR)=568.921    E(VDW )=18.624     E(CDIH)=35.810     E(NOE )=13.351     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1796.676        E(kin)=806.712       temperature=1006.086   |
 | Etotal =989.964    grad(E)=98.228     E(BOND)=328.065    E(ANGL)=456.295    |
 | E(IMPR)=124.665    E(VDW )=19.426     E(CDIH)=37.048     E(NOE )=24.466     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1736.584        E(kin)=824.867       temperature=1028.728   |
 | Etotal =911.717    grad(E)=95.824     E(BOND)=281.710    E(ANGL)=442.554    |
 | E(IMPR)=124.289    E(VDW )=16.184     E(CDIH)=32.131     E(NOE )=14.849     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1715.103        E(kin)=757.524       temperature=944.742    |
 | Etotal =957.579    grad(E)=95.373     E(BOND)=275.581    E(ANGL)=480.823    |
 | E(IMPR)=132.052    E(VDW )=17.958     E(CDIH)=31.147     E(NOE )=20.017     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1739.772        E(kin)=834.828       temperature=1041.152   |
 | Etotal =904.944    grad(E)=99.275     E(BOND)=278.365    E(ANGL)=439.621    |
 | E(IMPR)=113.771    E(VDW )=16.903     E(CDIH)=35.824     E(NOE )=20.460     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1725.097        E(kin)=785.113       temperature=979.149    |
 | Etotal =939.985    grad(E)=97.296     E(BOND)=309.347    E(ANGL)=427.763    |
 | E(IMPR)=131.567    E(VDW )=16.501     E(CDIH)=36.361     E(NOE )=18.445     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1726.146        E(kin)=803.897       temperature=1002.576   |
 | Etotal =922.248    grad(E)=99.332     E(BOND)=298.843    E(ANGL)=462.286    |
 | E(IMPR)=95.684     E(VDW )=16.221     E(CDIH)=33.681     E(NOE )=15.534     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1738.068        E(kin)=774.995       temperature=966.531    |
 | Etotal =963.073    grad(E)=99.154     E(BOND)=336.444    E(ANGL)=432.657    |
 | E(IMPR)=122.871    E(VDW )=17.654     E(CDIH)=35.110     E(NOE )=18.337     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1744.962        E(kin)=783.587       temperature=977.247    |
 | Etotal =961.375    grad(E)=99.729     E(BOND)=342.668    E(ANGL)=412.226    |
 | E(IMPR)=130.019    E(VDW )=16.737     E(CDIH)=43.119     E(NOE )=16.606     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1716.959        E(kin)=777.258       temperature=969.354    |
 | Etotal =939.701    grad(E)=93.584     E(BOND)=309.025    E(ANGL)=451.078    |
 | E(IMPR)=109.770    E(VDW )=16.982     E(CDIH)=41.842     E(NOE )=11.004     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1729.224        E(kin)=846.941       temperature=1056.258   |
 | Etotal =882.283    grad(E)=96.813     E(BOND)=300.154    E(ANGL)=400.394    |
 | E(IMPR)=117.117    E(VDW )=16.436     E(CDIH)=33.964     E(NOE )=14.219     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1726.791        E(kin)=780.017       temperature=972.794    |
 | Etotal =946.774    grad(E)=96.798     E(BOND)=323.737    E(ANGL)=433.288    |
 | E(IMPR)=119.035    E(VDW )=14.869     E(CDIH)=34.967     E(NOE )=20.878     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1708.136        E(kin)=790.448       temperature=985.803    |
 | Etotal =917.688    grad(E)=96.354     E(BOND)=319.671    E(ANGL)=429.937    |
 | E(IMPR)=108.414    E(VDW )=14.951     E(CDIH)=30.013     E(NOE )=14.700     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1698.970        E(kin)=803.814       temperature=1002.472   |
 | Etotal =895.156    grad(E)=93.923     E(BOND)=308.363    E(ANGL)=428.874    |
 | E(IMPR)=88.033     E(VDW )=15.888     E(CDIH)=36.199     E(NOE )=17.798     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1748.601        E(kin)=804.299       temperature=1003.078   |
 | Etotal =944.302    grad(E)=95.884     E(BOND)=324.059    E(ANGL)=409.388    |
 | E(IMPR)=121.021    E(VDW )=16.238     E(CDIH)=49.764     E(NOE )=23.831     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1731.504        E(kin)=788.484       temperature=983.353    |
 | Etotal =943.020    grad(E)=98.735     E(BOND)=356.766    E(ANGL)=422.654    |
 | E(IMPR)=96.332     E(VDW )=16.692     E(CDIH)=32.760     E(NOE )=17.817     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1749.494        E(kin)=800.122       temperature=997.868    |
 | Etotal =949.372    grad(E)=101.516    E(BOND)=311.459    E(ANGL)=454.030    |
 | E(IMPR)=121.913    E(VDW )=16.384     E(CDIH)=34.485     E(NOE )=11.101     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1720.941        E(kin)=829.502       temperature=1034.509   |
 | Etotal =891.440    grad(E)=102.261    E(BOND)=279.782    E(ANGL)=431.889    |
 | E(IMPR)=108.688    E(VDW )=15.585     E(CDIH)=32.764     E(NOE )=22.731     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1710.879        E(kin)=803.677       temperature=1002.302   |
 | Etotal =907.202    grad(E)=97.536     E(BOND)=310.605    E(ANGL)=426.833    |
 | E(IMPR)=110.356    E(VDW )=15.023     E(CDIH)=28.771     E(NOE )=15.614     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1732.168        E(kin)=802.136       temperature=1000.380   |
 | Etotal =930.032    grad(E)=102.165    E(BOND)=249.156    E(ANGL)=476.898    |
 | E(IMPR)=135.622    E(VDW )=13.528     E(CDIH)=33.980     E(NOE )=20.847     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1705.995        E(kin)=799.686       temperature=997.324    |
 | Etotal =906.309    grad(E)=95.729     E(BOND)=280.917    E(ANGL)=414.406    |
 | E(IMPR)=143.485    E(VDW )=14.358     E(CDIH)=32.220     E(NOE )=20.923     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1749.655        E(kin)=787.810       temperature=982.513    |
 | Etotal =961.845    grad(E)=98.112     E(BOND)=327.250    E(ANGL)=422.298    |
 | E(IMPR)=135.056    E(VDW )=16.458     E(CDIH)=38.969     E(NOE )=21.815     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1727.844        E(kin)=821.424       temperature=1024.434   |
 | Etotal =906.420    grad(E)=95.248     E(BOND)=291.120    E(ANGL)=399.733    |
 | E(IMPR)=125.243    E(VDW )=16.749     E(CDIH)=41.221     E(NOE )=32.354     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1726.201        E(kin)=810.808       temperature=1011.195   |
 | Etotal =915.393    grad(E)=96.041     E(BOND)=320.876    E(ANGL)=414.363    |
 | E(IMPR)=101.887    E(VDW )=15.800     E(CDIH)=34.812     E(NOE )=27.655     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1712.162        E(kin)=803.340       temperature=1001.881   |
 | Etotal =908.822    grad(E)=97.101     E(BOND)=285.076    E(ANGL)=437.080    |
 | E(IMPR)=121.865    E(VDW )=16.605     E(CDIH)=32.607     E(NOE )=15.588     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1689.452        E(kin)=751.149       temperature=936.791    |
 | Etotal =938.303    grad(E)=99.605     E(BOND)=335.076    E(ANGL)=423.127    |
 | E(IMPR)=117.291    E(VDW )=16.198     E(CDIH)=30.432     E(NOE )=16.179     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1724.976        E(kin)=794.310       temperature=990.620    |
 | Etotal =930.665    grad(E)=100.329    E(BOND)=303.238    E(ANGL)=436.947    |
 | E(IMPR)=125.853    E(VDW )=16.764     E(CDIH)=31.355     E(NOE )=16.508     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1721.185        E(kin)=794.214       temperature=990.500    |
 | Etotal =926.971    grad(E)=100.400    E(BOND)=325.308    E(ANGL)=419.852    |
 | E(IMPR)=107.422    E(VDW )=17.109     E(CDIH)=33.140     E(NOE )=24.140     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1735.187        E(kin)=790.495       temperature=985.862    |
 | Etotal =944.692    grad(E)=98.385     E(BOND)=302.504    E(ANGL)=463.280    |
 | E(IMPR)=108.760    E(VDW )=17.695     E(CDIH)=29.981     E(NOE )=22.471     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1707.806        E(kin)=792.031       temperature=987.777    |
 | Etotal =915.774    grad(E)=102.649    E(BOND)=319.565    E(ANGL)=426.497    |
 | E(IMPR)=106.441    E(VDW )=16.966     E(CDIH)=33.676     E(NOE )=12.629     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1731.667        E(kin)=845.010       temperature=1053.850   |
 | Etotal =886.657    grad(E)=97.747     E(BOND)=311.721    E(ANGL)=373.054    |
 | E(IMPR)=130.704    E(VDW )=17.398     E(CDIH)=30.759     E(NOE )=23.020     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1709.166        E(kin)=789.224       temperature=984.277    |
 | Etotal =919.942    grad(E)=96.973     E(BOND)=277.891    E(ANGL)=475.571    |
 | E(IMPR)=96.312     E(VDW )=18.247     E(CDIH)=32.323     E(NOE )=19.598     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1737.490        E(kin)=756.595       temperature=943.583    |
 | Etotal =980.895    grad(E)=103.592    E(BOND)=350.260    E(ANGL)=458.062    |
 | E(IMPR)=110.183    E(VDW )=17.114     E(CDIH)=29.881     E(NOE )=15.393     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1729.466        E(kin)=824.010       temperature=1027.660   |
 | Etotal =905.455    grad(E)=99.367     E(BOND)=258.947    E(ANGL)=460.594    |
 | E(IMPR)=106.532    E(VDW )=17.812     E(CDIH)=33.539     E(NOE )=28.031     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1704.064        E(kin)=805.182       temperature=1004.179   |
 | Etotal =898.882    grad(E)=97.972     E(BOND)=311.403    E(ANGL)=402.799    |
 | E(IMPR)=110.650    E(VDW )=18.440     E(CDIH)=32.030     E(NOE )=23.560     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1735.747        E(kin)=771.348       temperature=961.982    |
 | Etotal =964.400    grad(E)=102.378    E(BOND)=338.903    E(ANGL)=454.878    |
 | E(IMPR)=103.495    E(VDW )=17.487     E(CDIH)=32.171     E(NOE )=17.466     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1714.894        E(kin)=782.086       temperature=975.375    |
 | Etotal =932.808    grad(E)=100.892    E(BOND)=276.110    E(ANGL)=458.338    |
 | E(IMPR)=131.090    E(VDW )=16.754     E(CDIH)=31.619     E(NOE )=18.897     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1726.253        E(kin)=788.631       temperature=983.537    |
 | Etotal =937.622    grad(E)=102.121    E(BOND)=317.167    E(ANGL)=441.596    |
 | E(IMPR)=103.517    E(VDW )=17.826     E(CDIH)=36.572     E(NOE )=20.945     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1721.681        E(kin)=797.502       temperature=994.600    |
 | Etotal =924.179    grad(E)=104.270    E(BOND)=288.864    E(ANGL)=444.748    |
 | E(IMPR)=118.559    E(VDW )=16.979     E(CDIH)=38.049     E(NOE )=16.979     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1715.349        E(kin)=781.788       temperature=975.002    |
 | Etotal =933.561    grad(E)=98.472     E(BOND)=291.018    E(ANGL)=440.695    |
 | E(IMPR)=121.573    E(VDW )=17.216     E(CDIH)=34.365     E(NOE )=28.695     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1728.827        E(kin)=841.388       temperature=1049.333   |
 | Etotal =887.438    grad(E)=99.461     E(BOND)=288.092    E(ANGL)=428.283    |
 | E(IMPR)=106.549    E(VDW )=18.531     E(CDIH)=28.302     E(NOE )=17.681     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1721.558        E(kin)=810.884       temperature=1011.290   |
 | Etotal =910.673    grad(E)=101.571    E(BOND)=310.984    E(ANGL)=439.720    |
 | E(IMPR)=92.467     E(VDW )=18.470     E(CDIH)=29.103     E(NOE )=19.930     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1721.160        E(kin)=783.636       temperature=977.307    |
 | Etotal =937.524    grad(E)=103.486    E(BOND)=311.764    E(ANGL)=444.115    |
 | E(IMPR)=114.538    E(VDW )=18.529     E(CDIH)=35.569     E(NOE )=13.009     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1710.437        E(kin)=817.302       temperature=1019.294   |
 | Etotal =893.135    grad(E)=98.783     E(BOND)=275.099    E(ANGL)=432.919    |
 | E(IMPR)=106.600    E(VDW )=17.823     E(CDIH)=36.788     E(NOE )=23.905     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1736.766        E(kin)=772.464       temperature=963.374    |
 | Etotal =964.302    grad(E)=106.041    E(BOND)=313.959    E(ANGL)=461.625    |
 | E(IMPR)=126.191    E(VDW )=17.172     E(CDIH)=27.841     E(NOE )=17.513     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1735.020        E(kin)=795.121       temperature=991.631    |
 | Etotal =939.899    grad(E)=106.710    E(BOND)=315.282    E(ANGL)=437.024    |
 | E(IMPR)=119.373    E(VDW )=16.406     E(CDIH)=31.681     E(NOE )=20.134     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1727.639        E(kin)=763.159       temperature=951.770    |
 | Etotal =964.480    grad(E)=104.558    E(BOND)=298.077    E(ANGL)=458.001    |
 | E(IMPR)=146.022    E(VDW )=16.953     E(CDIH)=34.624     E(NOE )=10.803     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1717.464        E(kin)=793.335       temperature=989.404    |
 | Etotal =924.129    grad(E)=102.773    E(BOND)=304.558    E(ANGL)=440.017    |
 | E(IMPR)=108.669    E(VDW )=17.119     E(CDIH)=37.642     E(NOE )=16.126     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1733.796        E(kin)=763.952       temperature=952.759    |
 | Etotal =969.844    grad(E)=108.545    E(BOND)=327.377    E(ANGL)=445.715    |
 | E(IMPR)=126.680    E(VDW )=16.931     E(CDIH)=34.148     E(NOE )=18.993     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1710.307        E(kin)=798.224       temperature=995.500    |
 | Etotal =912.083    grad(E)=99.885     E(BOND)=305.628    E(ANGL)=420.992    |
 | E(IMPR)=116.736    E(VDW )=16.020     E(CDIH)=29.486     E(NOE )=23.222     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1726.810        E(kin)=791.534       temperature=987.157    |
 | Etotal =935.276    grad(E)=103.060    E(BOND)=274.312    E(ANGL)=484.483    |
 | E(IMPR)=99.652     E(VDW )=17.085     E(CDIH)=34.639     E(NOE )=25.106     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1684.377        E(kin)=778.621       temperature=971.054    |
 | Etotal =905.755    grad(E)=99.167     E(BOND)=339.369    E(ANGL)=420.465    |
 | E(IMPR)=82.654     E(VDW )=16.874     E(CDIH)=24.295     E(NOE )=22.098     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1710.931        E(kin)=794.608       temperature=990.991    |
 | Etotal =916.323    grad(E)=101.568    E(BOND)=279.408    E(ANGL)=475.553    |
 | E(IMPR)=101.679    E(VDW )=16.898     E(CDIH)=26.937     E(NOE )=15.848     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1717.091        E(kin)=793.367       temperature=989.443    |
 | Etotal =923.724    grad(E)=103.909    E(BOND)=289.018    E(ANGL)=453.132    |
 | E(IMPR)=119.000    E(VDW )=15.998     E(CDIH)=29.625     E(NOE )=16.952     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1717.472        E(kin)=779.477       temperature=972.121    |
 | Etotal =937.995    grad(E)=102.670    E(BOND)=317.307    E(ANGL)=447.100    |
 | E(IMPR)=104.097    E(VDW )=17.187     E(CDIH)=33.697     E(NOE )=18.607     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1722.453        E(kin)=784.793       temperature=978.751    |
 | Etotal =937.660    grad(E)=106.220    E(BOND)=347.385    E(ANGL)=405.426    |
 | E(IMPR)=114.939    E(VDW )=16.932     E(CDIH)=28.176     E(NOE )=24.802     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1702.991        E(kin)=804.859       temperature=1003.775   |
 | Etotal =898.133    grad(E)=99.507     E(BOND)=310.683    E(ANGL)=418.715    |
 | E(IMPR)=98.780     E(VDW )=15.183     E(CDIH)=23.394     E(NOE )=31.378     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1752.231        E(kin)=823.110       temperature=1026.538   |
 | Etotal =929.120    grad(E)=102.418    E(BOND)=285.476    E(ANGL)=453.205    |
 | E(IMPR)=111.550    E(VDW )=14.837     E(CDIH)=36.995     E(NOE )=27.056     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1740.966        E(kin)=867.093       temperature=1081.391   |
 | Etotal =873.872    grad(E)=97.642     E(BOND)=304.569    E(ANGL)=389.005    |
 | E(IMPR)=105.347    E(VDW )=14.864     E(CDIH)=31.627     E(NOE )=28.460     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1712.328        E(kin)=790.514       temperature=985.885    |
 | Etotal =921.814    grad(E)=99.452     E(BOND)=297.763    E(ANGL)=426.187    |
 | E(IMPR)=129.814    E(VDW )=16.420     E(CDIH)=28.710     E(NOE )=22.920     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1708.880        E(kin)=811.779       temperature=1012.406   |
 | Etotal =897.101    grad(E)=103.248    E(BOND)=314.762    E(ANGL)=426.127    |
 | E(IMPR)=95.770     E(VDW )=18.663     E(CDIH)=26.641     E(NOE )=15.138     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1707.201        E(kin)=739.085       temperature=921.747    |
 | Etotal =968.116    grad(E)=105.413    E(BOND)=331.906    E(ANGL)=471.037    |
 | E(IMPR)=101.635    E(VDW )=19.711     E(CDIH)=30.575     E(NOE )=13.252     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1705.737        E(kin)=780.309       temperature=973.159    |
 | Etotal =925.428    grad(E)=101.185    E(BOND)=317.325    E(ANGL)=419.968    |
 | E(IMPR)=116.422    E(VDW )=21.292     E(CDIH)=33.604     E(NOE )=16.818     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1717.564        E(kin)=842.533       temperature=1050.761   |
 | Etotal =875.030    grad(E)=97.191     E(BOND)=309.710    E(ANGL)=413.454    |
 | E(IMPR)=86.440     E(VDW )=19.949     E(CDIH)=27.577     E(NOE )=17.899     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1705.232        E(kin)=790.101       temperature=985.370    |
 | Etotal =915.132    grad(E)=101.191    E(BOND)=314.964    E(ANGL)=412.920    |
 | E(IMPR)=120.461    E(VDW )=17.287     E(CDIH)=24.693     E(NOE )=24.806     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1703.583        E(kin)=803.805       temperature=1002.462   |
 | Etotal =899.778    grad(E)=104.796    E(BOND)=321.452    E(ANGL)=398.246    |
 | E(IMPR)=108.159    E(VDW )=18.069     E(CDIH)=29.032     E(NOE )=24.820     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1732.235        E(kin)=776.993       temperature=969.022    |
 | Etotal =955.242    grad(E)=106.680    E(BOND)=302.840    E(ANGL)=452.205    |
 | E(IMPR)=134.129    E(VDW )=19.670     E(CDIH)=29.667     E(NOE )=16.731     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1702.357        E(kin)=757.975       temperature=945.305    |
 | Etotal =944.382    grad(E)=106.774    E(BOND)=305.174    E(ANGL)=441.270    |
 | E(IMPR)=129.130    E(VDW )=19.566     E(CDIH)=22.536     E(NOE )=26.706     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1737.076        E(kin)=829.092       temperature=1033.998   |
 | Etotal =907.984    grad(E)=101.022    E(BOND)=288.351    E(ANGL)=437.889    |
 | E(IMPR)=114.179    E(VDW )=20.733     E(CDIH)=25.054     E(NOE )=21.778     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1730.243        E(kin)=816.253       temperature=1017.986   |
 | Etotal =913.990    grad(E)=99.725     E(BOND)=267.137    E(ANGL)=444.618    |
 | E(IMPR)=121.506    E(VDW )=22.855     E(CDIH)=29.375     E(NOE )=28.499     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1736.946        E(kin)=761.200       temperature=949.326    |
 | Etotal =975.746    grad(E)=106.233    E(BOND)=322.037    E(ANGL)=456.833    |
 | E(IMPR)=116.453    E(VDW )=21.627     E(CDIH)=26.759     E(NOE )=32.036     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1715.579        E(kin)=793.113       temperature=989.126    |
 | Etotal =922.467    grad(E)=103.688    E(BOND)=297.999    E(ANGL)=430.935    |
 | E(IMPR)=125.656    E(VDW )=21.421     E(CDIH)=28.020     E(NOE )=18.435     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1744.609        E(kin)=790.759       temperature=986.191    |
 | Etotal =953.850    grad(E)=105.116    E(BOND)=299.248    E(ANGL)=451.154    |
 | E(IMPR)=124.458    E(VDW )=21.186     E(CDIH)=32.414     E(NOE )=25.391     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1728.403        E(kin)=810.504       temperature=1010.816   |
 | Etotal =917.899    grad(E)=104.028    E(BOND)=304.701    E(ANGL)=432.174    |
 | E(IMPR)=101.010    E(VDW )=19.228     E(CDIH)=32.289     E(NOE )=28.497     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1705.896        E(kin)=766.224       temperature=955.592    |
 | Etotal =939.672    grad(E)=102.976    E(BOND)=343.053    E(ANGL)=405.993    |
 | E(IMPR)=113.718    E(VDW )=19.905     E(CDIH)=29.671     E(NOE )=27.332     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1718.877        E(kin)=784.494       temperature=978.378    |
 | Etotal =934.383    grad(E)=105.879    E(BOND)=304.139    E(ANGL)=422.055    |
 | E(IMPR)=137.070    E(VDW )=19.032     E(CDIH)=29.101     E(NOE )=22.984     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1726.812        E(kin)=818.727       temperature=1021.071   |
 | Etotal =908.085    grad(E)=101.228    E(BOND)=320.980    E(ANGL)=400.258    |
 | E(IMPR)=118.721    E(VDW )=19.837     E(CDIH)=27.435     E(NOE )=20.854     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1701.111        E(kin)=783.370       temperature=976.975    |
 | Etotal =917.741    grad(E)=103.911    E(BOND)=289.946    E(ANGL)=418.336    |
 | E(IMPR)=133.491    E(VDW )=20.330     E(CDIH)=31.794     E(NOE )=23.844     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1713.970        E(kin)=781.495       temperature=974.637    |
 | Etotal =932.475    grad(E)=105.755    E(BOND)=314.391    E(ANGL)=406.955    |
 | E(IMPR)=132.174    E(VDW )=20.200     E(CDIH)=40.949     E(NOE )=17.806     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1734.068        E(kin)=822.309       temperature=1025.538   |
 | Etotal =911.759    grad(E)=106.602    E(BOND)=332.959    E(ANGL)=401.933    |
 | E(IMPR)=104.578    E(VDW )=20.381     E(CDIH)=35.703     E(NOE )=16.206     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1724.191        E(kin)=806.343       temperature=1005.627   |
 | Etotal =917.847    grad(E)=100.509    E(BOND)=292.722    E(ANGL)=437.028    |
 | E(IMPR)=120.839    E(VDW )=20.965     E(CDIH)=29.620     E(NOE )=16.673     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1703.571        E(kin)=824.857       temperature=1028.716   |
 | Etotal =878.714    grad(E)=101.767    E(BOND)=322.298    E(ANGL)=392.065    |
 | E(IMPR)=99.606     E(VDW )=19.024     E(CDIH)=29.744     E(NOE )=15.978     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1704.121        E(kin)=754.922       temperature=941.497    |
 | Etotal =949.199    grad(E)=103.662    E(BOND)=333.380    E(ANGL)=422.841    |
 | E(IMPR)=124.553    E(VDW )=19.609     E(CDIH)=31.105     E(NOE )=17.710     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1694.301        E(kin)=819.583       temperature=1022.138   |
 | Etotal =874.719    grad(E)=97.472     E(BOND)=299.866    E(ANGL)=382.302    |
 | E(IMPR)=123.995    E(VDW )=19.081     E(CDIH)=24.849     E(NOE )=24.626     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1669.034        E(kin)=838.293       temperature=1045.473   |
 | Etotal =830.741    grad(E)=95.984     E(BOND)=282.988    E(ANGL)=376.382    |
 | E(IMPR)=120.687    E(VDW )=17.868     E(CDIH)=23.509     E(NOE )=9.306      |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1702.955        E(kin)=822.852       temperature=1026.215   |
 | Etotal =880.103    grad(E)=100.503    E(BOND)=251.561    E(ANGL)=426.904    |
 | E(IMPR)=143.498    E(VDW )=17.517     E(CDIH)=26.288     E(NOE )=14.335     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1700.375        E(kin)=800.787       temperature=998.698    |
 | Etotal =899.587    grad(E)=101.164    E(BOND)=299.549    E(ANGL)=398.091    |
 | E(IMPR)=134.504    E(VDW )=16.848     E(CDIH)=26.936     E(NOE )=23.659     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1703.331        E(kin)=858.244       temperature=1070.354   |
 | Etotal =845.087    grad(E)=98.380     E(BOND)=278.027    E(ANGL)=385.720    |
 | E(IMPR)=107.596    E(VDW )=16.509     E(CDIH)=30.083     E(NOE )=27.153     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1679.125        E(kin)=823.094       temperature=1026.517   |
 | Etotal =856.031    grad(E)=97.497     E(BOND)=287.158    E(ANGL)=396.112    |
 | E(IMPR)=109.756    E(VDW )=15.344     E(CDIH)=29.574     E(NOE )=18.087     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1693.593        E(kin)=784.721       temperature=978.661    |
 | Etotal =908.872    grad(E)=102.122    E(BOND)=322.694    E(ANGL)=428.583    |
 | E(IMPR)=102.259    E(VDW )=15.646     E(CDIH)=29.483     E(NOE )=10.207     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1703.072        E(kin)=771.572       temperature=962.262    |
 | Etotal =931.500    grad(E)=100.259    E(BOND)=317.854    E(ANGL)=419.149    |
 | E(IMPR)=124.518    E(VDW )=14.911     E(CDIH)=36.587     E(NOE )=18.482     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1714.620        E(kin)=803.814       temperature=1002.473   |
 | Etotal =910.806    grad(E)=102.848    E(BOND)=283.129    E(ANGL)=433.398    |
 | E(IMPR)=114.532    E(VDW )=15.363     E(CDIH)=38.022     E(NOE )=26.361     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1719.625        E(kin)=818.412       temperature=1020.678   |
 | Etotal =901.213    grad(E)=97.877     E(BOND)=305.091    E(ANGL)=399.394    |
 | E(IMPR)=117.236    E(VDW )=14.442     E(CDIH)=45.159     E(NOE )=19.890     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1712.840        E(kin)=824.631       temperature=1028.434   |
 | Etotal =888.209    grad(E)=96.240     E(BOND)=271.449    E(ANGL)=412.519    |
 | E(IMPR)=123.569    E(VDW )=13.626     E(CDIH)=46.278     E(NOE )=20.766     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1724.096        E(kin)=761.617       temperature=949.847    |
 | Etotal =962.478    grad(E)=103.437    E(BOND)=354.206    E(ANGL)=381.775    |
 | E(IMPR)=155.911    E(VDW )=12.826     E(CDIH)=34.216     E(NOE )=23.544     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1717.514        E(kin)=791.215       temperature=986.759    |
 | Etotal =926.299    grad(E)=104.536    E(BOND)=300.281    E(ANGL)=446.099    |
 | E(IMPR)=111.758    E(VDW )=13.483     E(CDIH)=38.078     E(NOE )=16.600     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1718.359        E(kin)=803.687       temperature=1002.314   |
 | Etotal =914.672    grad(E)=99.005     E(BOND)=326.363    E(ANGL)=393.321    |
 | E(IMPR)=126.462    E(VDW )=13.229     E(CDIH)=36.956     E(NOE )=18.342     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1742.294        E(kin)=802.057       temperature=1000.281   |
 | Etotal =940.237    grad(E)=102.435    E(BOND)=307.131    E(ANGL)=428.596    |
 | E(IMPR)=127.807    E(VDW )=13.390     E(CDIH)=35.515     E(NOE )=27.799     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1712.710        E(kin)=791.218       temperature=986.763    |
 | Etotal =921.492    grad(E)=102.500    E(BOND)=325.458    E(ANGL)=404.177    |
 | E(IMPR)=129.119    E(VDW )=13.809     E(CDIH)=34.025     E(NOE )=14.906     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1708.510        E(kin)=791.248       temperature=986.801    |
 | Etotal =917.262    grad(E)=100.735    E(BOND)=264.298    E(ANGL)=474.611    |
 | E(IMPR)=113.525    E(VDW )=12.995     E(CDIH)=33.365     E(NOE )=18.469     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1728.667        E(kin)=743.284       temperature=926.983    |
 | Etotal =985.384    grad(E)=106.791    E(BOND)=310.314    E(ANGL)=485.076    |
 | E(IMPR)=122.650    E(VDW )=12.565     E(CDIH)=34.408     E(NOE )=20.371     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1702.578        E(kin)=764.026       temperature=952.851    |
 | Etotal =938.551    grad(E)=98.139     E(BOND)=317.711    E(ANGL)=423.302    |
 | E(IMPR)=124.944    E(VDW )=14.122     E(CDIH)=43.148     E(NOE )=15.324     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1737.607        E(kin)=816.703       temperature=1018.547   |
 | Etotal =920.904    grad(E)=103.396    E(BOND)=321.962    E(ANGL)=390.087    |
 | E(IMPR)=131.252    E(VDW )=16.007     E(CDIH)=52.204     E(NOE )=9.392      |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1708.529        E(kin)=831.895       temperature=1037.493   |
 | Etotal =876.634    grad(E)=99.888     E(BOND)=321.828    E(ANGL)=379.333    |
 | E(IMPR)=109.292    E(VDW )=14.486     E(CDIH)=39.130     E(NOE )=12.566     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1714.564        E(kin)=819.820       temperature=1022.434   |
 | Etotal =894.744    grad(E)=98.144     E(BOND)=367.293    E(ANGL)=356.229    |
 | E(IMPR)=102.986    E(VDW )=15.382     E(CDIH)=30.282     E(NOE )=22.571     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1726.999        E(kin)=761.833       temperature=950.117    |
 | Etotal =965.166    grad(E)=104.880    E(BOND)=312.944    E(ANGL)=459.976    |
 | E(IMPR)=126.838    E(VDW )=17.035     E(CDIH)=28.973     E(NOE )=19.400     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1707.870        E(kin)=823.370       temperature=1026.861   |
 | Etotal =884.500    grad(E)=100.040    E(BOND)=298.424    E(ANGL)=391.262    |
 | E(IMPR)=132.810    E(VDW )=18.432     E(CDIH)=31.215     E(NOE )=12.358     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1732.772        E(kin)=792.112       temperature=987.879    |
 | Etotal =940.660    grad(E)=104.890    E(BOND)=329.723    E(ANGL)=426.653    |
 | E(IMPR)=109.427    E(VDW )=19.300     E(CDIH)=30.403     E(NOE )=25.153     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1711.209        E(kin)=824.060       temperature=1027.722   |
 | Etotal =887.149    grad(E)=99.839     E(BOND)=301.545    E(ANGL)=408.800    |
 | E(IMPR)=108.201    E(VDW )=19.501     E(CDIH)=32.282     E(NOE )=16.820     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1724.046        E(kin)=769.109       temperature=959.190    |
 | Etotal =954.937    grad(E)=103.956    E(BOND)=311.925    E(ANGL)=442.272    |
 | E(IMPR)=137.305    E(VDW )=20.675     E(CDIH)=30.263     E(NOE )=12.496     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1692.343        E(kin)=845.677       temperature=1054.682   |
 | Etotal =846.665    grad(E)=95.814     E(BOND)=278.483    E(ANGL)=377.025    |
 | E(IMPR)=128.246    E(VDW )=20.250     E(CDIH)=26.637     E(NOE )=16.024     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1711.837        E(kin)=806.839       temperature=1006.245   |
 | Etotal =904.998    grad(E)=100.803    E(BOND)=341.683    E(ANGL)=396.626    |
 | E(IMPR)=113.151    E(VDW )=19.204     E(CDIH)=25.452     E(NOE )=8.883      |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1707.847        E(kin)=750.553       temperature=936.048    |
 | Etotal =957.294    grad(E)=103.059    E(BOND)=325.588    E(ANGL)=449.313    |
 | E(IMPR)=132.296    E(VDW )=18.849     E(CDIH)=17.490     E(NOE )=13.758     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1717.773        E(kin)=821.684       temperature=1024.759   |
 | Etotal =896.089    grad(E)=99.722     E(BOND)=320.497    E(ANGL)=396.166    |
 | E(IMPR)=126.011    E(VDW )=16.208     E(CDIH)=26.032     E(NOE )=11.175     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1713.614        E(kin)=791.218       temperature=986.764    |
 | Etotal =922.396    grad(E)=101.427    E(BOND)=316.754    E(ANGL)=409.639    |
 | E(IMPR)=129.711    E(VDW )=17.017     E(CDIH)=28.578     E(NOE )=20.695     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1702.789        E(kin)=778.816       temperature=971.296    |
 | Etotal =923.973    grad(E)=103.457    E(BOND)=282.560    E(ANGL)=440.109    |
 | E(IMPR)=132.703    E(VDW )=16.910     E(CDIH)=26.296     E(NOE )=25.396     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1706.842        E(kin)=816.818       temperature=1018.691   |
 | Etotal =890.024    grad(E)=104.478    E(BOND)=335.158    E(ANGL)=376.814    |
 | E(IMPR)=110.677    E(VDW )=16.523     E(CDIH)=27.865     E(NOE )=22.986     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1714.220        E(kin)=816.554       temperature=1018.362   |
 | Etotal =897.666    grad(E)=99.754     E(BOND)=309.187    E(ANGL)=380.917    |
 | E(IMPR)=142.021    E(VDW )=16.507     E(CDIH)=28.594     E(NOE )=20.440     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1735.157        E(kin)=762.577       temperature=951.044    |
 | Etotal =972.580    grad(E)=104.766    E(BOND)=325.303    E(ANGL)=431.711    |
 | E(IMPR)=140.700    E(VDW )=15.994     E(CDIH)=32.872     E(NOE )=26.001     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1695.169        E(kin)=826.512       temperature=1030.779   |
 | Etotal =868.657    grad(E)=92.846     E(BOND)=307.794    E(ANGL)=388.805    |
 | E(IMPR)=86.552     E(VDW )=17.622     E(CDIH)=29.538     E(NOE )=38.345     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1704.887        E(kin)=769.004       temperature=959.060    |
 | Etotal =935.883    grad(E)=100.290    E(BOND)=348.985    E(ANGL)=400.855    |
 | E(IMPR)=109.223    E(VDW )=18.049     E(CDIH)=29.295     E(NOE )=29.475     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1709.540        E(kin)=841.897       temperature=1049.968   |
 | Etotal =867.643    grad(E)=101.670    E(BOND)=301.306    E(ANGL)=414.036    |
 | E(IMPR)=94.469     E(VDW )=17.736     E(CDIH)=30.253     E(NOE )=9.844      |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1719.020        E(kin)=773.547       temperature=964.725    |
 | Etotal =945.474    grad(E)=102.326    E(BOND)=319.136    E(ANGL)=458.967    |
 | E(IMPR)=93.576     E(VDW )=17.339     E(CDIH)=34.825     E(NOE )=21.632     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1729.186        E(kin)=823.253       temperature=1026.715   |
 | Etotal =905.933    grad(E)=101.400    E(BOND)=308.536    E(ANGL)=419.090    |
 | E(IMPR)=103.878    E(VDW )=17.082     E(CDIH)=29.648     E(NOE )=27.700     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1672.121        E(kin)=840.005       temperature=1047.607   |
 | Etotal =832.116    grad(E)=96.017     E(BOND)=264.952    E(ANGL)=380.070    |
 | E(IMPR)=129.629    E(VDW )=16.414     E(CDIH)=26.464     E(NOE )=14.588     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1708.478        E(kin)=792.603       temperature=988.491    |
 | Etotal =915.875    grad(E)=100.267    E(BOND)=310.378    E(ANGL)=419.963    |
 | E(IMPR)=120.760    E(VDW )=16.669     E(CDIH)=26.106     E(NOE )=21.998     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1699.516        E(kin)=785.372       temperature=979.473    |
 | Etotal =914.143    grad(E)=100.488    E(BOND)=325.397    E(ANGL)=426.296    |
 | E(IMPR)=105.615    E(VDW )=16.884     E(CDIH)=21.736     E(NOE )=18.215     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1704.375        E(kin)=810.176       temperature=1010.406   |
 | Etotal =894.199    grad(E)=103.596    E(BOND)=330.016    E(ANGL)=392.538    |
 | E(IMPR)=120.128    E(VDW )=15.443     E(CDIH)=23.634     E(NOE )=12.440     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1693.115        E(kin)=802.486       temperature=1000.817   |
 | Etotal =890.629    grad(E)=99.832     E(BOND)=297.910    E(ANGL)=403.242    |
 | E(IMPR)=120.351    E(VDW )=15.762     E(CDIH)=36.332     E(NOE )=17.032     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1693.514        E(kin)=751.449       temperature=937.166    |
 | Etotal =942.065    grad(E)=102.296    E(BOND)=363.902    E(ANGL)=411.338    |
 | E(IMPR)=103.473    E(VDW )=14.593     E(CDIH)=25.797     E(NOE )=22.962     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1701.263        E(kin)=809.767       temperature=1009.897   |
 | Etotal =891.496    grad(E)=101.386    E(BOND)=336.053    E(ANGL)=392.897    |
 | E(IMPR)=100.509    E(VDW )=12.962     E(CDIH)=21.858     E(NOE )=27.216     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1695.498        E(kin)=852.490       temperature=1063.178   |
 | Etotal =843.008    grad(E)=99.140     E(BOND)=294.897    E(ANGL)=385.398    |
 | E(IMPR)=106.952    E(VDW )=12.668     E(CDIH)=30.740     E(NOE )=12.354     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1726.495        E(kin)=824.891       temperature=1028.759   |
 | Etotal =901.604    grad(E)=102.062    E(BOND)=273.926    E(ANGL)=442.145    |
 | E(IMPR)=117.259    E(VDW )=14.022     E(CDIH)=34.674     E(NOE )=19.578     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1710.552        E(kin)=771.596       temperature=962.292    |
 | Etotal =938.957    grad(E)=104.519    E(BOND)=345.247    E(ANGL)=394.144    |
 | E(IMPR)=127.028    E(VDW )=14.595     E(CDIH)=35.600     E(NOE )=22.343     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2925.055        E(kin)=836.836       temperature=1043.656   |
 | Etotal =2088.218   grad(E)=113.119    E(BOND)=261.227    E(ANGL)=414.746    |
 | E(IMPR)=106.187    E(VDW )=9.292      E(CDIH)=1276.598   E(NOE )=20.168     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1501.076        E(kin)=762.592       temperature=951.062    |
 | Etotal =738.484    grad(E)=80.372     E(BOND)=180.380    E(ANGL)=344.502    |
 | E(IMPR)=65.817     E(VDW )=13.145     E(CDIH)=29.434     E(NOE )=105.206    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00112     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1505.626        E(kin)=762.592       temperature=951.062    |
 | Etotal =743.035    grad(E)=80.372     E(BOND)=180.380    E(ANGL)=344.502    |
 | E(IMPR)=65.817     E(VDW )=17.696     E(CDIH)=29.434     E(NOE )=105.206    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1470.701        E(kin)=690.105       temperature=860.661    |
 | Etotal =780.597    grad(E)=77.566     E(BOND)=199.126    E(ANGL)=347.947    |
 | E(IMPR)=92.947     E(VDW )=24.066     E(CDIH)=27.201     E(NOE )=89.309     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.956290     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1479.136        E(kin)=690.105       temperature=860.661    |
 | Etotal =789.031    grad(E)=77.569     E(BOND)=199.126    E(ANGL)=347.947    |
 | E(IMPR)=92.947     E(VDW )=32.500     E(CDIH)=27.201     E(NOE )=89.309     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1408.547        E(kin)=675.397       temperature=842.317    |
 | Etotal =733.151    grad(E)=77.070     E(BOND)=207.416    E(ANGL)=348.176    |
 | E(IMPR)=61.676     E(VDW )=20.571     E(CDIH)=15.919     E(NOE )=79.393     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.990962     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1415.337        E(kin)=675.397       temperature=842.317    |
 | Etotal =739.941    grad(E)=77.072     E(BOND)=207.416    E(ANGL)=348.176    |
 | E(IMPR)=61.676     E(VDW )=27.361     E(CDIH)=15.919     E(NOE )=79.393     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1375.091        E(kin)=646.987       temperature=806.887    |
 | Etotal =728.104    grad(E)=80.109     E(BOND)=201.084    E(ANGL)=317.314    |
 | E(IMPR)=81.966     E(VDW )=35.800     E(CDIH)=28.560     E(NOE )=63.380     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00861     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1387.723        E(kin)=646.987       temperature=806.887    |
 | Etotal =740.735    grad(E)=80.113     E(BOND)=201.084    E(ANGL)=317.314    |
 | E(IMPR)=81.966     E(VDW )=48.432     E(CDIH)=28.560     E(NOE )=63.380     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1311.689        E(kin)=564.865       temperature=704.468    |
 | Etotal =746.824    grad(E)=78.825     E(BOND)=206.251    E(ANGL)=351.265    |
 | E(IMPR)=84.562     E(VDW )=35.161     E(CDIH)=40.232     E(NOE )=29.353     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.939291     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1323.580        E(kin)=564.865       temperature=704.468    |
 | Etotal =758.716    grad(E)=78.826     E(BOND)=206.251    E(ANGL)=351.265    |
 | E(IMPR)=84.562     E(VDW )=47.053     E(CDIH)=40.232     E(NOE )=29.353     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1252.509        E(kin)=582.224       temperature=726.118    |
 | Etotal =670.285    grad(E)=80.452     E(BOND)=168.533    E(ANGL)=279.925    |
 | E(IMPR)=87.196     E(VDW )=27.152     E(CDIH)=35.276     E(NOE )=72.203     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03731     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1260.554        E(kin)=582.224       temperature=726.118    |
 | Etotal =678.330    grad(E)=80.456     E(BOND)=168.533    E(ANGL)=279.925    |
 | E(IMPR)=87.196     E(VDW )=35.198     E(CDIH)=35.276     E(NOE )=72.203     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1136.297        E(kin)=528.747       temperature=659.424    |
 | Etotal =607.550    grad(E)=77.459     E(BOND)=197.449    E(ANGL)=231.688    |
 | E(IMPR)=66.425     E(VDW )=35.521     E(CDIH)=33.273     E(NOE )=43.194     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01450     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1147.097        E(kin)=528.747       temperature=659.424    |
 | Etotal =618.350    grad(E)=77.471     E(BOND)=197.449    E(ANGL)=231.688    |
 | E(IMPR)=66.425     E(VDW )=46.321     E(CDIH)=33.273     E(NOE )=43.194     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1097.680        E(kin)=516.142       temperature=643.704    |
 | Etotal =581.538    grad(E)=71.656     E(BOND)=144.965    E(ANGL)=234.318    |
 | E(IMPR)=60.926     E(VDW )=39.646     E(CDIH)=31.740     E(NOE )=69.943     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.07284     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1109.612        E(kin)=516.142       temperature=643.704    |
 | Etotal =593.470    grad(E)=71.671     E(BOND)=144.965    E(ANGL)=234.318    |
 | E(IMPR)=60.926     E(VDW )=51.577     E(CDIH)=31.740     E(NOE )=69.943     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1005.552        E(kin)=429.522       temperature=535.676    |
 | Etotal =576.030    grad(E)=72.619     E(BOND)=172.051    E(ANGL)=225.587    |
 | E(IMPR)=66.041     E(VDW )=32.137     E(CDIH)=27.867     E(NOE )=52.347     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973956     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1014.036        E(kin)=429.522       temperature=535.676    |
 | Etotal =584.514    grad(E)=72.606     E(BOND)=172.051    E(ANGL)=225.587    |
 | E(IMPR)=66.041     E(VDW )=40.621     E(CDIH)=27.867     E(NOE )=52.347     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=920.641         E(kin)=400.332       temperature=499.272    |
 | Etotal =520.309    grad(E)=66.010     E(BOND)=134.332    E(ANGL)=211.986    |
 | E(IMPR)=61.887     E(VDW )=44.616     E(CDIH)=17.482     E(NOE )=50.007     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.998543     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=932.616         E(kin)=400.332       temperature=499.272    |
 | Etotal =532.284    grad(E)=66.014     E(BOND)=134.332    E(ANGL)=211.986    |
 | E(IMPR)=61.887     E(VDW )=56.590     E(CDIH)=17.482     E(NOE )=50.007     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=821.808         E(kin)=371.392       temperature=463.180    |
 | Etotal =450.416    grad(E)=60.812     E(BOND)=129.043    E(ANGL)=165.828    |
 | E(IMPR)=51.352     E(VDW )=26.961     E(CDIH)=21.426     E(NOE )=55.806     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02929     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=826.620         E(kin)=371.392       temperature=463.180    |
 | Etotal =455.228    grad(E)=60.831     E(BOND)=129.043    E(ANGL)=165.828    |
 | E(IMPR)=51.352     E(VDW )=31.773     E(CDIH)=21.426     E(NOE )=55.806     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=752.713         E(kin)=312.600       temperature=389.857    |
 | Etotal =440.113    grad(E)=63.591     E(BOND)=107.887    E(ANGL)=175.526    |
 | E(IMPR)=50.905     E(VDW )=38.039     E(CDIH)=7.074      E(NOE )=60.682     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.974643     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=760.440         E(kin)=312.600       temperature=389.857    |
 | Etotal =447.841    grad(E)=63.600     E(BOND)=107.887    E(ANGL)=175.526    |
 | E(IMPR)=50.905     E(VDW )=45.767     E(CDIH)=7.074      E(NOE )=60.682     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=652.222         E(kin)=283.858       temperature=354.012    |
 | Etotal =368.364    grad(E)=57.782     E(BOND)=104.196    E(ANGL)=138.361    |
 | E(IMPR)=37.944     E(VDW )=18.212     E(CDIH)=22.345     E(NOE )=47.306     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01146     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=653.891         E(kin)=283.858       temperature=354.012    |
 | Etotal =370.033    grad(E)=57.798     E(BOND)=104.196    E(ANGL)=138.361    |
 | E(IMPR)=37.944     E(VDW )=19.881     E(CDIH)=22.345     E(NOE )=47.306     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=587.518         E(kin)=239.022       temperature=298.095    |
 | Etotal =348.496    grad(E)=56.222     E(BOND)=77.828     E(ANGL)=137.526    |
 | E(IMPR)=39.784     E(VDW )=20.348     E(CDIH)=10.756     E(NOE )=62.255     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993649     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=588.601         E(kin)=239.022       temperature=298.095    |
 | Etotal =349.579    grad(E)=56.232     E(BOND)=77.828     E(ANGL)=137.526    |
 | E(IMPR)=39.784     E(VDW )=21.430     E(CDIH)=10.756     E(NOE )=62.255     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=513.473         E(kin)=201.360       temperature=251.125    |
 | Etotal =312.113    grad(E)=51.750     E(BOND)=80.356     E(ANGL)=110.807    |
 | E(IMPR)=30.717     E(VDW )=14.927     E(CDIH)=14.186     E(NOE )=61.120     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00450     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=512.692         E(kin)=201.360       temperature=251.125    |
 | Etotal =311.332    grad(E)=51.748     E(BOND)=80.356     E(ANGL)=110.807    |
 | E(IMPR)=30.717     E(VDW )=14.146     E(CDIH)=14.186     E(NOE )=61.120     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=429.727         E(kin)=161.059       temperature=200.864    |
 | Etotal =268.668    grad(E)=46.471     E(BOND)=62.256     E(ANGL)=89.447     |
 | E(IMPR)=24.255     E(VDW )=15.206     E(CDIH)=12.618     E(NOE )=64.884     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00432     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=428.689         E(kin)=161.059       temperature=200.864    |
 | Etotal =267.630    grad(E)=46.446     E(BOND)=62.256     E(ANGL)=89.447     |
 | E(IMPR)=24.255     E(VDW )=14.168     E(CDIH)=12.618     E(NOE )=64.884     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=343.008         E(kin)=120.878       temperature=150.753    |
 | Etotal =222.129    grad(E)=40.214     E(BOND)=49.086     E(ANGL)=80.208     |
 | E(IMPR)=17.242     E(VDW )=7.223      E(CDIH)=8.786      E(NOE )=59.584     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00502     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=341.933         E(kin)=120.878       temperature=150.753    |
 | Etotal =221.055    grad(E)=40.206     E(BOND)=49.086     E(ANGL)=80.208     |
 | E(IMPR)=17.242     E(VDW )=6.149      E(CDIH)=8.786      E(NOE )=59.584     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=259.850         E(kin)=82.446        temperature=102.822    |
 | Etotal =177.404    grad(E)=33.666     E(BOND)=32.839     E(ANGL)=60.586     |
 | E(IMPR)=10.901     E(VDW )=4.991      E(CDIH)=12.430     E(NOE )=55.657     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02822     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =129.062    grad(E)=3.577      E(BOND)=4.885      E(ANGL)=24.515     |
 | E(IMPR)=3.716      E(VDW )=29.252     E(CDIH)=11.430     E(NOE )=55.264     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.292    grad(E)=1.814      E(BOND)=4.768      E(ANGL)=24.217     |
 | E(IMPR)=3.523      E(VDW )=23.763     E(CDIH)=12.190     E(NOE )=54.831     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =121.107    grad(E)=1.524      E(BOND)=4.742      E(ANGL)=23.400     |
 | E(IMPR)=3.382      E(VDW )=22.775     E(CDIH)=11.150     E(NOE )=55.658     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.483    grad(E)=1.981      E(BOND)=4.320      E(ANGL)=22.710     |
 | E(IMPR)=3.086      E(VDW )=22.171     E(CDIH)=11.694     E(NOE )=55.502     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.374    grad(E)=1.070      E(BOND)=3.911      E(ANGL)=22.068     |
 | E(IMPR)=3.226      E(VDW )=21.528     E(CDIH)=12.462     E(NOE )=55.178     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.505    grad(E)=1.115      E(BOND)=4.017      E(ANGL)=21.955     |
 | E(IMPR)=3.018      E(VDW )=20.564     E(CDIH)=12.366     E(NOE )=55.585     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.648    grad(E)=1.163      E(BOND)=3.790      E(ANGL)=21.581     |
 | E(IMPR)=3.116      E(VDW )=19.829     E(CDIH)=12.415     E(NOE )=55.917     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.955    grad(E)=0.735      E(BOND)=3.804      E(ANGL)=21.292     |
 | E(IMPR)=3.109      E(VDW )=19.316     E(CDIH)=13.132     E(NOE )=55.300     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.318    grad(E)=1.013      E(BOND)=3.978      E(ANGL)=20.774     |
 | E(IMPR)=2.851      E(VDW )=19.162     E(CDIH)=13.122     E(NOE )=55.431     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.600    grad(E)=1.086      E(BOND)=4.010      E(ANGL)=20.404     |
 | E(IMPR)=2.842      E(VDW )=18.884     E(CDIH)=12.910     E(NOE )=55.550     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.044    grad(E)=0.826      E(BOND)=3.916      E(ANGL)=20.421     |
 | E(IMPR)=2.884      E(VDW )=18.328     E(CDIH)=12.964     E(NOE )=55.531     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.485    grad(E)=0.756      E(BOND)=3.860      E(ANGL)=20.347     |
 | E(IMPR)=2.923      E(VDW )=18.015     E(CDIH)=12.715     E(NOE )=55.625     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.938    grad(E)=0.808      E(BOND)=3.723      E(ANGL)=20.156     |
 | E(IMPR)=2.947      E(VDW )=17.641     E(CDIH)=12.513     E(NOE )=55.958     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.322    grad(E)=0.757      E(BOND)=3.763      E(ANGL)=20.148     |
 | E(IMPR)=3.012      E(VDW )=16.996     E(CDIH)=12.657     E(NOE )=55.746     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.001    grad(E)=0.597      E(BOND)=3.836      E(ANGL)=20.142     |
 | E(IMPR)=2.993      E(VDW )=16.816     E(CDIH)=12.484     E(NOE )=55.729     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.745    grad(E)=0.540      E(BOND)=3.741      E(ANGL)=20.207     |
 | E(IMPR)=2.952      E(VDW )=16.831     E(CDIH)=12.307     E(NOE )=55.706     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.528    grad(E)=0.596      E(BOND)=3.702      E(ANGL)=20.336     |
 | E(IMPR)=2.949      E(VDW )=16.713     E(CDIH)=12.330     E(NOE )=55.498     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.264    grad(E)=0.441      E(BOND)=3.687      E(ANGL)=20.122     |
 | E(IMPR)=3.051      E(VDW )=16.550     E(CDIH)=12.292     E(NOE )=55.562     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.075    grad(E)=0.472      E(BOND)=3.672      E(ANGL)=19.935     |
 | E(IMPR)=3.004      E(VDW )=16.443     E(CDIH)=12.404     E(NOE )=55.617     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.868    grad(E)=0.503      E(BOND)=3.676      E(ANGL)=19.739     |
 | E(IMPR)=3.058      E(VDW )=16.582     E(CDIH)=12.542     E(NOE )=55.272     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.703    grad(E)=0.465      E(BOND)=3.719      E(ANGL)=19.603     |
 | E(IMPR)=3.006      E(VDW )=16.282     E(CDIH)=12.813     E(NOE )=55.280     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.497    grad(E)=0.548      E(BOND)=3.634      E(ANGL)=19.669     |
 | E(IMPR)=2.967      E(VDW )=15.924     E(CDIH)=12.721     E(NOE )=55.583     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =110.376    grad(E)=0.294      E(BOND)=3.638      E(ANGL)=19.664     |
 | E(IMPR)=2.907      E(VDW )=16.008     E(CDIH)=12.843     E(NOE )=55.315     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.286    grad(E)=0.332      E(BOND)=3.660      E(ANGL)=19.438     |
 | E(IMPR)=2.944      E(VDW )=16.083     E(CDIH)=13.040     E(NOE )=55.121     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =110.140    grad(E)=0.497      E(BOND)=3.664      E(ANGL)=19.278     |
 | E(IMPR)=2.921      E(VDW )=16.114     E(CDIH)=13.058     E(NOE )=55.106     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.901    grad(E)=0.484      E(BOND)=3.746      E(ANGL)=19.442     |
 | E(IMPR)=2.940      E(VDW )=16.070     E(CDIH)=12.961     E(NOE )=54.742     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =109.639    grad(E)=0.447      E(BOND)=3.708      E(ANGL)=19.812     |
 | E(IMPR)=3.004      E(VDW )=15.502     E(CDIH)=12.904     E(NOE )=54.709     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.512    grad(E)=0.271      E(BOND)=3.679      E(ANGL)=20.095     |
 | E(IMPR)=2.977      E(VDW )=15.215     E(CDIH)=12.854     E(NOE )=54.692     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.408    grad(E)=0.332      E(BOND)=3.692      E(ANGL)=20.177     |
 | E(IMPR)=2.955      E(VDW )=15.148     E(CDIH)=12.634     E(NOE )=54.802     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =109.288    grad(E)=0.503      E(BOND)=3.753      E(ANGL)=20.223     |
 | E(IMPR)=2.962      E(VDW )=14.927     E(CDIH)=12.387     E(NOE )=55.036     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =109.179    grad(E)=0.340      E(BOND)=3.759      E(ANGL)=20.058     |
 | E(IMPR)=3.008      E(VDW )=14.942     E(CDIH)=12.262     E(NOE )=55.151     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =109.084    grad(E)=0.304      E(BOND)=3.713      E(ANGL)=20.029     |
 | E(IMPR)=2.975      E(VDW )=15.023     E(CDIH)=12.123     E(NOE )=55.221     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =108.986    grad(E)=0.403      E(BOND)=3.608      E(ANGL)=19.907     |
 | E(IMPR)=2.987      E(VDW )=15.041     E(CDIH)=11.899     E(NOE )=55.543     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.860    grad(E)=0.313      E(BOND)=3.521      E(ANGL)=19.752     |
 | E(IMPR)=2.957      E(VDW )=15.017     E(CDIH)=11.948     E(NOE )=55.665     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.750    grad(E)=0.345      E(BOND)=3.548      E(ANGL)=19.495     |
 | E(IMPR)=2.981      E(VDW )=14.879     E(CDIH)=12.240     E(NOE )=55.608     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.642    grad(E)=0.358      E(BOND)=3.589      E(ANGL)=19.370     |
 | E(IMPR)=2.895      E(VDW )=14.691     E(CDIH)=12.449     E(NOE )=55.648     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.568    grad(E)=0.294      E(BOND)=3.637      E(ANGL)=19.380     |
 | E(IMPR)=2.869      E(VDW )=14.628     E(CDIH)=12.534     E(NOE )=55.520     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =108.488    grad(E)=0.263      E(BOND)=3.645      E(ANGL)=19.555     |
 | E(IMPR)=2.831      E(VDW )=14.349     E(CDIH)=12.679     E(NOE )=55.428     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =108.404    grad(E)=0.292      E(BOND)=3.598      E(ANGL)=19.700     |
 | E(IMPR)=2.833      E(VDW )=14.276     E(CDIH)=12.731     E(NOE )=55.265     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =108.318    grad(E)=0.312      E(BOND)=3.601      E(ANGL)=19.622     |
 | E(IMPR)=2.826      E(VDW )=14.475     E(CDIH)=12.764     E(NOE )=55.030     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.055 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.055  E(NOE)=  40.275

 NOEPRI: RMS diff. =   0.082,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.082,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.815294E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -52.915  Energy=    0.016 C=    1.000 Equil=  -70.065 Delta=   -7.150
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -10.877  Energy=    0.036 C=    1.000 Equil=  -31.762 Delta=  -10.885
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.955
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.95452     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.363871E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.510
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.509645     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.360
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.360217     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_96.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_96.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    97.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED= 0.160739954E+10
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.09772     -0.01425     -0.06324
         ang. mom. [amu A/ps]  :   1829.84906  17110.74563   7476.80513
         kin. ener. [Kcal/mol] :      0.44208
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1576.511        E(kin)=796.982       temperature=993.952    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1985.979        E(kin)=780.015       temperature=972.792    |
 | Etotal =1205.964   grad(E)=59.911     E(BOND)=239.824    E(ANGL)=393.569    |
 | E(IMPR)=82.983     E(VDW )=11.652     E(CDIH)=142.595    E(NOE )=335.341    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1922.483        E(kin)=816.846       temperature=1018.725   |
 | Etotal =1105.637   grad(E)=57.044     E(BOND)=190.622    E(ANGL)=438.432    |
 | E(IMPR)=60.070     E(VDW )=14.139     E(CDIH)=111.323    E(NOE )=291.050    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1764.378        E(kin)=825.045       temperature=1028.950   |
 | Etotal =939.333    grad(E)=54.665     E(BOND)=199.610    E(ANGL)=330.234    |
 | E(IMPR)=86.609     E(VDW )=16.126     E(CDIH)=97.087     E(NOE )=209.667    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1747.926        E(kin)=764.565       temperature=953.523    |
 | Etotal =983.361    grad(E)=55.733     E(BOND)=191.652    E(ANGL)=373.214    |
 | E(IMPR)=87.134     E(VDW )=21.079     E(CDIH)=96.590     E(NOE )=213.691    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1764.788        E(kin)=783.796       temperature=977.507    |
 | Etotal =980.993    grad(E)=56.846     E(BOND)=225.015    E(ANGL)=354.418    |
 | E(IMPR)=107.231    E(VDW )=20.418     E(CDIH)=91.360     E(NOE )=182.550    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1737.843        E(kin)=812.942       temperature=1013.857   |
 | Etotal =924.901    grad(E)=55.892     E(BOND)=207.906    E(ANGL)=383.658    |
 | E(IMPR)=63.074     E(VDW )=20.282     E(CDIH)=80.264     E(NOE )=169.716    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1685.695        E(kin)=810.103       temperature=1010.316   |
 | Etotal =875.592    grad(E)=52.977     E(BOND)=187.628    E(ANGL)=320.138    |
 | E(IMPR)=79.459     E(VDW )=21.074     E(CDIH)=97.599     E(NOE )=169.694    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1689.097        E(kin)=805.912       temperature=1005.089   |
 | Etotal =883.185    grad(E)=54.190     E(BOND)=184.220    E(ANGL)=375.657    |
 | E(IMPR)=68.917     E(VDW )=18.410     E(CDIH)=85.460     E(NOE )=150.521    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1685.757        E(kin)=772.063       temperature=962.875    |
 | Etotal =913.694    grad(E)=54.543     E(BOND)=205.746    E(ANGL)=370.842    |
 | E(IMPR)=77.561     E(VDW )=18.665     E(CDIH)=82.833     E(NOE )=158.047    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1750.479        E(kin)=805.464       temperature=1004.531   |
 | Etotal =945.015    grad(E)=54.628     E(BOND)=172.078    E(ANGL)=400.634    |
 | E(IMPR)=104.776    E(VDW )=17.376     E(CDIH)=95.878     E(NOE )=154.274    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1766.522        E(kin)=812.223       temperature=1012.960   |
 | Etotal =954.299    grad(E)=56.170     E(BOND)=197.971    E(ANGL)=392.648    |
 | E(IMPR)=97.889     E(VDW )=16.270     E(CDIH)=97.474     E(NOE )=152.048    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1705.095        E(kin)=794.920       temperature=991.380    |
 | Etotal =910.175    grad(E)=56.086     E(BOND)=200.356    E(ANGL)=360.990    |
 | E(IMPR)=104.803    E(VDW )=14.775     E(CDIH)=93.372     E(NOE )=135.879    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1678.681        E(kin)=834.332       temperature=1040.533   |
 | Etotal =844.349    grad(E)=52.690     E(BOND)=182.422    E(ANGL)=332.310    |
 | E(IMPR)=77.930     E(VDW )=14.139     E(CDIH)=95.303     E(NOE )=142.246    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1628.152        E(kin)=798.169       temperature=995.432    |
 | Etotal =829.983    grad(E)=52.888     E(BOND)=176.600    E(ANGL)=351.290    |
 | E(IMPR)=109.806    E(VDW )=16.394     E(CDIH)=56.286     E(NOE )=119.607    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1628.649        E(kin)=783.361       temperature=976.965    |
 | Etotal =845.288    grad(E)=53.494     E(BOND)=188.184    E(ANGL)=388.533    |
 | E(IMPR)=78.213     E(VDW )=16.725     E(CDIH)=66.444     E(NOE )=107.190    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1639.404        E(kin)=786.561       temperature=980.956    |
 | Etotal =852.843    grad(E)=55.564     E(BOND)=222.663    E(ANGL)=366.425    |
 | E(IMPR)=97.423     E(VDW )=16.478     E(CDIH)=58.465     E(NOE )=91.389     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1547.530        E(kin)=836.041       temperature=1042.664   |
 | Etotal =711.489    grad(E)=49.396     E(BOND)=161.581    E(ANGL)=312.076    |
 | E(IMPR)=88.768     E(VDW )=14.043     E(CDIH)=74.070     E(NOE )=60.951     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1588.423        E(kin)=791.379       temperature=986.964    |
 | Etotal =797.044    grad(E)=53.017     E(BOND)=158.407    E(ANGL)=392.306    |
 | E(IMPR)=110.266    E(VDW )=15.969     E(CDIH)=88.047     E(NOE )=32.050     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1546.519        E(kin)=779.415       temperature=972.044    |
 | Etotal =767.104    grad(E)=51.011     E(BOND)=170.473    E(ANGL)=336.887    |
 | E(IMPR)=109.050    E(VDW )=16.790     E(CDIH)=88.775     E(NOE )=45.129     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1585.413        E(kin)=804.257       temperature=1003.025   |
 | Etotal =781.155    grad(E)=51.667     E(BOND)=161.905    E(ANGL)=363.578    |
 | E(IMPR)=72.479     E(VDW )=17.649     E(CDIH)=101.827    E(NOE )=63.717     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1540.162        E(kin)=810.904       temperature=1011.315   |
 | Etotal =729.258    grad(E)=50.968     E(BOND)=184.020    E(ANGL)=355.048    |
 | E(IMPR)=79.668     E(VDW )=18.176     E(CDIH)=71.843     E(NOE )=20.503     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1501.358        E(kin)=829.316       temperature=1034.277   |
 | Etotal =672.041    grad(E)=47.742     E(BOND)=163.355    E(ANGL)=339.535    |
 | E(IMPR)=76.076     E(VDW )=17.600     E(CDIH)=60.764     E(NOE )=14.713     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1532.551        E(kin)=759.807       temperature=947.589    |
 | Etotal =772.744    grad(E)=51.417     E(BOND)=168.730    E(ANGL)=410.256    |
 | E(IMPR)=75.271     E(VDW )=20.662     E(CDIH)=70.800     E(NOE )=27.026     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1500.423        E(kin)=820.701       temperature=1023.533   |
 | Etotal =679.721    grad(E)=48.090     E(BOND)=162.008    E(ANGL)=338.316    |
 | E(IMPR)=79.171     E(VDW )=21.994     E(CDIH)=48.191     E(NOE )=30.040     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1533.823        E(kin)=764.505       temperature=953.449    |
 | Etotal =769.317    grad(E)=51.779     E(BOND)=185.119    E(ANGL)=380.173    |
 | E(IMPR)=85.212     E(VDW )=22.248     E(CDIH)=53.079     E(NOE )=43.487     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1509.706        E(kin)=795.423       temperature=992.008    |
 | Etotal =714.283    grad(E)=48.879     E(BOND)=193.169    E(ANGL)=301.665    |
 | E(IMPR)=106.328    E(VDW )=28.229     E(CDIH)=36.714     E(NOE )=48.178     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1548.534        E(kin)=790.096       temperature=985.364    |
 | Etotal =758.438    grad(E)=52.246     E(BOND)=189.031    E(ANGL)=359.039    |
 | E(IMPR)=81.452     E(VDW )=28.570     E(CDIH)=44.668     E(NOE )=55.678     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1549.536        E(kin)=768.411       temperature=958.320    |
 | Etotal =781.126    grad(E)=51.482     E(BOND)=197.649    E(ANGL)=367.937    |
 | E(IMPR)=105.556    E(VDW )=27.074     E(CDIH)=52.312     E(NOE )=30.598     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1556.726        E(kin)=799.010       temperature=996.481    |
 | Etotal =757.716    grad(E)=55.104     E(BOND)=201.583    E(ANGL)=371.288    |
 | E(IMPR)=74.022     E(VDW )=24.910     E(CDIH)=46.579     E(NOE )=39.333     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1536.778        E(kin)=822.242       temperature=1025.454   |
 | Etotal =714.537    grad(E)=52.915     E(BOND)=217.957    E(ANGL)=301.028    |
 | E(IMPR)=99.748     E(VDW )=23.079     E(CDIH)=48.397     E(NOE )=24.327     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1541.750        E(kin)=824.303       temperature=1028.025   |
 | Etotal =717.447    grad(E)=49.222     E(BOND)=171.585    E(ANGL)=343.401    |
 | E(IMPR)=88.592     E(VDW )=23.875     E(CDIH)=52.691     E(NOE )=37.304     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1538.187        E(kin)=791.701       temperature=987.366    |
 | Etotal =746.486    grad(E)=51.796     E(BOND)=200.666    E(ANGL)=366.224    |
 | E(IMPR)=70.582     E(VDW )=25.131     E(CDIH)=45.804     E(NOE )=38.078     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1541.463        E(kin)=782.374       temperature=975.733    |
 | Etotal =759.089    grad(E)=54.469     E(BOND)=213.225    E(ANGL)=353.382    |
 | E(IMPR)=77.617     E(VDW )=24.942     E(CDIH)=46.252     E(NOE )=43.672     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1515.719        E(kin)=791.021       temperature=986.517    |
 | Etotal =724.698    grad(E)=54.268     E(BOND)=201.498    E(ANGL)=310.114    |
 | E(IMPR)=101.234    E(VDW )=31.466     E(CDIH)=44.850     E(NOE )=35.537     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1543.651        E(kin)=805.261       temperature=1004.277   |
 | Etotal =738.390    grad(E)=53.967     E(BOND)=167.496    E(ANGL)=372.531    |
 | E(IMPR)=88.366     E(VDW )=34.297     E(CDIH)=44.001     E(NOE )=31.699     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1544.005        E(kin)=803.645       temperature=1002.262   |
 | Etotal =740.360    grad(E)=53.773     E(BOND)=207.230    E(ANGL)=329.825    |
 | E(IMPR)=85.643     E(VDW )=34.892     E(CDIH)=41.415     E(NOE )=41.356     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1584.418        E(kin)=831.151       temperature=1036.565   |
 | Etotal =753.268    grad(E)=54.431     E(BOND)=187.241    E(ANGL)=364.964    |
 | E(IMPR)=74.192     E(VDW )=34.928     E(CDIH)=51.229     E(NOE )=40.713     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1599.300        E(kin)=822.088       temperature=1025.263   |
 | Etotal =777.212    grad(E)=55.480     E(BOND)=185.058    E(ANGL)=390.134    |
 | E(IMPR)=88.370     E(VDW )=35.761     E(CDIH)=48.825     E(NOE )=29.063     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1582.810        E(kin)=809.494       temperature=1009.557   |
 | Etotal =773.316    grad(E)=56.538     E(BOND)=214.459    E(ANGL)=378.200    |
 | E(IMPR)=77.588     E(VDW )=35.391     E(CDIH)=46.204     E(NOE )=21.474     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1569.820        E(kin)=782.349       temperature=975.703    |
 | Etotal =787.471    grad(E)=55.233     E(BOND)=201.702    E(ANGL)=367.760    |
 | E(IMPR)=80.347     E(VDW )=36.226     E(CDIH)=53.399     E(NOE )=48.037     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1600.662        E(kin)=794.645       temperature=991.038    |
 | Etotal =806.016    grad(E)=56.253     E(BOND)=229.955    E(ANGL)=330.476    |
 | E(IMPR)=98.904     E(VDW )=36.663     E(CDIH)=56.784     E(NOE )=53.234     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1591.875        E(kin)=785.634       temperature=979.799    |
 | Etotal =806.241    grad(E)=57.859     E(BOND)=227.955    E(ANGL)=368.216    |
 | E(IMPR)=83.659     E(VDW )=40.680     E(CDIH)=53.559     E(NOE )=32.172     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1587.028        E(kin)=807.272       temperature=1006.785   |
 | Etotal =779.756    grad(E)=56.809     E(BOND)=209.767    E(ANGL)=366.705    |
 | E(IMPR)=63.460     E(VDW )=40.535     E(CDIH)=49.404     E(NOE )=49.886     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1607.874        E(kin)=811.324       temperature=1011.839   |
 | Etotal =796.550    grad(E)=56.042     E(BOND)=202.971    E(ANGL)=362.015    |
 | E(IMPR)=87.882     E(VDW )=42.835     E(CDIH)=54.150     E(NOE )=46.697     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1613.315        E(kin)=830.482       temperature=1035.731   |
 | Etotal =782.833    grad(E)=55.347     E(BOND)=209.048    E(ANGL)=347.654    |
 | E(IMPR)=95.113     E(VDW )=45.052     E(CDIH)=43.898     E(NOE )=42.067     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1589.908        E(kin)=772.400       temperature=963.295    |
 | Etotal =817.508    grad(E)=58.149     E(BOND)=232.160    E(ANGL)=384.535    |
 | E(IMPR)=82.540     E(VDW )=47.587     E(CDIH)=46.196     E(NOE )=24.490     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1571.861        E(kin)=835.315       temperature=1041.758   |
 | Etotal =736.547    grad(E)=53.449     E(BOND)=210.051    E(ANGL)=338.147    |
 | E(IMPR)=73.546     E(VDW )=48.152     E(CDIH)=43.643     E(NOE )=23.008     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1545.535        E(kin)=779.656       temperature=972.343    |
 | Etotal =765.879    grad(E)=55.829     E(BOND)=209.268    E(ANGL)=337.823    |
 | E(IMPR)=102.943    E(VDW )=48.677     E(CDIH)=34.658     E(NOE )=32.510     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1616.209        E(kin)=804.836       temperature=1003.747   |
 | Etotal =811.373    grad(E)=56.316     E(BOND)=237.147    E(ANGL)=383.456    |
 | E(IMPR)=59.617     E(VDW )=48.661     E(CDIH)=39.301     E(NOE )=43.191     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1623.151        E(kin)=808.538       temperature=1008.363   |
 | Etotal =814.614    grad(E)=55.584     E(BOND)=195.920    E(ANGL)=397.706    |
 | E(IMPR)=112.130    E(VDW )=48.520     E(CDIH)=32.878     E(NOE )=27.460     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1652.410        E(kin)=822.149       temperature=1025.339   |
 | Etotal =830.261    grad(E)=56.665     E(BOND)=191.966    E(ANGL)=426.755    |
 | E(IMPR)=88.705     E(VDW )=47.578     E(CDIH)=27.098     E(NOE )=48.158     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1665.411        E(kin)=805.863       temperature=1005.028   |
 | Etotal =859.547    grad(E)=56.944     E(BOND)=213.515    E(ANGL)=405.379    |
 | E(IMPR)=76.007     E(VDW )=43.803     E(CDIH)=35.011     E(NOE )=85.832     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1613.280        E(kin)=804.143       temperature=1002.883   |
 | Etotal =809.136    grad(E)=57.559     E(BOND)=212.226    E(ANGL)=384.468    |
 | E(IMPR)=60.361     E(VDW )=40.782     E(CDIH)=31.950     E(NOE )=79.349     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1603.189        E(kin)=805.466       temperature=1004.533   |
 | Etotal =797.723    grad(E)=54.630     E(BOND)=216.737    E(ANGL)=358.654    |
 | E(IMPR)=77.454     E(VDW )=34.995     E(CDIH)=45.130     E(NOE )=64.753     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1614.576        E(kin)=815.756       temperature=1017.366   |
 | Etotal =798.820    grad(E)=55.734     E(BOND)=215.052    E(ANGL)=364.035    |
 | E(IMPR)=84.424     E(VDW )=29.688     E(CDIH)=56.814     E(NOE )=48.807     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1631.792        E(kin)=827.227       temperature=1031.672   |
 | Etotal =804.565    grad(E)=55.892     E(BOND)=197.499    E(ANGL)=396.285    |
 | E(IMPR)=91.004     E(VDW )=26.490     E(CDIH)=67.667     E(NOE )=25.620     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1585.430        E(kin)=788.727       temperature=983.656    |
 | Etotal =796.703    grad(E)=54.554     E(BOND)=228.178    E(ANGL)=348.790    |
 | E(IMPR)=82.050     E(VDW )=27.380     E(CDIH)=71.544     E(NOE )=38.763     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1581.407        E(kin)=832.430       temperature=1038.161   |
 | Etotal =748.976    grad(E)=54.717     E(BOND)=211.948    E(ANGL)=355.581    |
 | E(IMPR)=66.322     E(VDW )=25.756     E(CDIH)=62.869     E(NOE )=26.499     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1582.825        E(kin)=773.315       temperature=964.435    |
 | Etotal =809.511    grad(E)=58.169     E(BOND)=205.432    E(ANGL)=409.801    |
 | E(IMPR)=80.892     E(VDW )=26.532     E(CDIH)=58.842     E(NOE )=28.011     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1608.445        E(kin)=847.600       temperature=1057.079   |
 | Etotal =760.845    grad(E)=56.994     E(BOND)=227.561    E(ANGL)=337.154    |
 | E(IMPR)=88.177     E(VDW )=25.256     E(CDIH)=51.161     E(NOE )=31.537     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1635.465        E(kin)=803.661       temperature=1002.281   |
 | Etotal =831.805    grad(E)=57.074     E(BOND)=217.649    E(ANGL)=398.348    |
 | E(IMPR)=75.673     E(VDW )=24.424     E(CDIH)=70.105     E(NOE )=45.606     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1624.983        E(kin)=803.617       temperature=1002.227   |
 | Etotal =821.366    grad(E)=59.129     E(BOND)=245.827    E(ANGL)=332.381    |
 | E(IMPR)=100.822    E(VDW )=24.766     E(CDIH)=86.448     E(NOE )=31.122     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1611.357        E(kin)=834.556       temperature=1040.812   |
 | Etotal =776.802    grad(E)=55.841     E(BOND)=207.656    E(ANGL)=386.367    |
 | E(IMPR)=64.436     E(VDW )=22.716     E(CDIH)=75.397     E(NOE )=20.230     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1572.705        E(kin)=846.845       temperature=1056.139   |
 | Etotal =725.859    grad(E)=58.197     E(BOND)=231.605    E(ANGL)=316.639    |
 | E(IMPR)=69.195     E(VDW )=20.211     E(CDIH)=69.923     E(NOE )=18.286     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1578.757        E(kin)=835.816       temperature=1042.383   |
 | Etotal =742.941    grad(E)=57.544     E(BOND)=223.331    E(ANGL)=337.055    |
 | E(IMPR)=66.113     E(VDW )=20.786     E(CDIH)=73.093     E(NOE )=22.564     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1595.634        E(kin)=780.538       temperature=973.444    |
 | Etotal =815.096    grad(E)=58.492     E(BOND)=202.172    E(ANGL)=408.643    |
 | E(IMPR)=91.160     E(VDW )=20.499     E(CDIH)=73.312     E(NOE )=19.308     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1579.326        E(kin)=810.003       temperature=1010.191   |
 | Etotal =769.323    grad(E)=58.299     E(BOND)=241.754    E(ANGL)=328.845    |
 | E(IMPR)=88.755     E(VDW )=21.072     E(CDIH)=59.248     E(NOE )=29.647     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1593.638        E(kin)=773.116       temperature=964.188    |
 | Etotal =820.522    grad(E)=59.960     E(BOND)=222.429    E(ANGL)=426.825    |
 | E(IMPR)=69.590     E(VDW )=21.036     E(CDIH)=50.172     E(NOE )=30.470     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1571.879        E(kin)=803.217       temperature=1001.727   |
 | Etotal =768.663    grad(E)=58.922     E(BOND)=233.864    E(ANGL)=376.271    |
 | E(IMPR)=61.513     E(VDW )=21.518     E(CDIH)=50.482     E(NOE )=25.015     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1564.898        E(kin)=798.901       temperature=996.345    |
 | Etotal =765.998    grad(E)=57.433     E(BOND)=220.097    E(ANGL)=366.830    |
 | E(IMPR)=87.944     E(VDW )=23.909     E(CDIH)=47.424     E(NOE )=19.793     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1588.220        E(kin)=824.782       temperature=1028.622   |
 | Etotal =763.438    grad(E)=57.904     E(BOND)=240.810    E(ANGL)=368.621    |
 | E(IMPR)=56.152     E(VDW )=20.490     E(CDIH)=46.464     E(NOE )=30.901     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1560.251        E(kin)=775.561       temperature=967.236    |
 | Etotal =784.691    grad(E)=60.902     E(BOND)=251.303    E(ANGL)=360.835    |
 | E(IMPR)=65.623     E(VDW )=17.846     E(CDIH)=41.496     E(NOE )=47.588     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1578.261        E(kin)=840.321       temperature=1048.002   |
 | Etotal =737.940    grad(E)=54.850     E(BOND)=182.353    E(ANGL)=375.118    |
 | E(IMPR)=84.641     E(VDW )=16.960     E(CDIH)=44.200     E(NOE )=34.668     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1568.388        E(kin)=781.872       temperature=975.108    |
 | Etotal =786.515    grad(E)=59.813     E(BOND)=219.209    E(ANGL)=397.810    |
 | E(IMPR)=77.326     E(VDW )=17.592     E(CDIH)=52.236     E(NOE )=22.342     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1601.963        E(kin)=824.779       temperature=1028.619   |
 | Etotal =777.184    grad(E)=55.842     E(BOND)=218.900    E(ANGL)=377.653    |
 | E(IMPR)=61.303     E(VDW )=20.390     E(CDIH)=60.415     E(NOE )=38.524     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1599.638        E(kin)=784.691       temperature=978.623    |
 | Etotal =814.946    grad(E)=58.316     E(BOND)=220.943    E(ANGL)=394.979    |
 | E(IMPR)=96.854     E(VDW )=23.327     E(CDIH)=52.163     E(NOE )=26.681     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1575.769        E(kin)=767.417       temperature=957.081    |
 | Etotal =808.352    grad(E)=57.064     E(BOND)=215.489    E(ANGL)=411.665    |
 | E(IMPR)=74.445     E(VDW )=26.626     E(CDIH)=52.345     E(NOE )=27.781     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1591.057        E(kin)=780.636       temperature=973.566    |
 | Etotal =810.421    grad(E)=59.588     E(BOND)=242.951    E(ANGL)=385.778    |
 | E(IMPR)=83.920     E(VDW )=28.580     E(CDIH)=44.196     E(NOE )=24.996     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1573.617        E(kin)=816.676       temperature=1018.513   |
 | Etotal =756.941    grad(E)=57.479     E(BOND)=236.311    E(ANGL)=360.832    |
 | E(IMPR)=74.963     E(VDW )=26.264     E(CDIH)=42.266     E(NOE )=16.305     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1597.759        E(kin)=783.181       temperature=976.739    |
 | Etotal =814.578    grad(E)=62.308     E(BOND)=260.549    E(ANGL)=389.356    |
 | E(IMPR)=63.372     E(VDW )=27.942     E(CDIH)=55.127     E(NOE )=18.231     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1575.839        E(kin)=787.216       temperature=981.772    |
 | Etotal =788.623    grad(E)=58.881     E(BOND)=244.298    E(ANGL)=352.149    |
 | E(IMPR)=96.900     E(VDW )=28.916     E(CDIH)=49.327     E(NOE )=17.032     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1552.075        E(kin)=776.371       temperature=968.247    |
 | Etotal =775.704    grad(E)=57.859     E(BOND)=225.974    E(ANGL)=382.821    |
 | E(IMPR)=69.526     E(VDW )=29.609     E(CDIH)=41.725     E(NOE )=26.049     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1565.118        E(kin)=752.175       temperature=938.071    |
 | Etotal =812.942    grad(E)=62.671     E(BOND)=223.407    E(ANGL)=412.641    |
 | E(IMPR)=88.786     E(VDW )=29.930     E(CDIH)=33.843     E(NOE )=24.335     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1568.961        E(kin)=786.202       temperature=980.507    |
 | Etotal =782.759    grad(E)=58.274     E(BOND)=252.172    E(ANGL)=357.406    |
 | E(IMPR)=86.538     E(VDW )=30.062     E(CDIH)=33.552     E(NOE )=23.030     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1583.056        E(kin)=747.565       temperature=932.322    |
 | Etotal =835.491    grad(E)=61.718     E(BOND)=252.967    E(ANGL)=384.936    |
 | E(IMPR)=82.121     E(VDW )=32.132     E(CDIH)=36.538     E(NOE )=46.798     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1600.692        E(kin)=786.633       temperature=981.045    |
 | Etotal =814.059    grad(E)=60.702     E(BOND)=266.827    E(ANGL)=351.691    |
 | E(IMPR)=76.202     E(VDW )=33.653     E(CDIH)=39.314     E(NOE )=46.372     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1627.521        E(kin)=808.041       temperature=1007.745   |
 | Etotal =819.480    grad(E)=58.809     E(BOND)=234.945    E(ANGL)=361.207    |
 | E(IMPR)=91.913     E(VDW )=34.928     E(CDIH)=43.929     E(NOE )=52.558     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1622.701        E(kin)=808.971       temperature=1008.903   |
 | Etotal =813.731    grad(E)=60.448     E(BOND)=241.786    E(ANGL)=379.866    |
 | E(IMPR)=70.537     E(VDW )=34.802     E(CDIH)=42.772     E(NOE )=43.967     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1602.824        E(kin)=804.534       temperature=1003.371   |
 | Etotal =798.290    grad(E)=60.857     E(BOND)=241.139    E(ANGL)=370.023    |
 | E(IMPR)=87.380     E(VDW )=32.829     E(CDIH)=44.515     E(NOE )=22.404     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1564.236        E(kin)=803.829       temperature=1002.491   |
 | Etotal =760.407    grad(E)=57.291     E(BOND)=220.974    E(ANGL)=359.931    |
 | E(IMPR)=89.372     E(VDW )=29.955     E(CDIH)=43.906     E(NOE )=16.270     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1614.388        E(kin)=812.781       temperature=1013.655   |
 | Etotal =801.607    grad(E)=60.682     E(BOND)=208.398    E(ANGL)=395.692    |
 | E(IMPR)=82.045     E(VDW )=29.553     E(CDIH)=69.378     E(NOE )=16.541     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1597.006        E(kin)=812.884       temperature=1013.784   |
 | Etotal =784.122    grad(E)=59.088     E(BOND)=213.408    E(ANGL)=368.304    |
 | E(IMPR)=87.170     E(VDW )=28.833     E(CDIH)=72.344     E(NOE )=14.063     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1600.228        E(kin)=892.075       temperature=1112.547   |
 | Etotal =708.152    grad(E)=55.924     E(BOND)=183.451    E(ANGL)=330.686    |
 | E(IMPR)=82.340     E(VDW )=30.010     E(CDIH)=65.260     E(NOE )=16.405     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1599.903        E(kin)=759.168       temperature=946.793    |
 | Etotal =840.734    grad(E)=62.369     E(BOND)=264.511    E(ANGL)=377.898    |
 | E(IMPR)=96.755     E(VDW )=28.515     E(CDIH)=65.661     E(NOE )=7.395      |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1581.866        E(kin)=781.042       temperature=974.072    |
 | Etotal =800.824    grad(E)=59.876     E(BOND)=257.872    E(ANGL)=370.871    |
 | E(IMPR)=72.354     E(VDW )=24.916     E(CDIH)=57.207     E(NOE )=17.604     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1600.052        E(kin)=800.050       temperature=997.778    |
 | Etotal =800.002    grad(E)=60.007     E(BOND)=234.178    E(ANGL)=362.056    |
 | E(IMPR)=94.440     E(VDW )=24.821     E(CDIH)=58.081     E(NOE )=26.427     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1592.980        E(kin)=796.721       temperature=993.626    |
 | Etotal =796.259    grad(E)=62.171     E(BOND)=241.128    E(ANGL)=379.378    |
 | E(IMPR)=85.913     E(VDW )=23.052     E(CDIH)=44.067     E(NOE )=22.722     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1563.425        E(kin)=795.654       temperature=992.296    |
 | Etotal =767.771    grad(E)=60.406     E(BOND)=234.781    E(ANGL)=371.171    |
 | E(IMPR)=86.520     E(VDW )=23.189     E(CDIH)=40.503     E(NOE )=11.608     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1565.874        E(kin)=806.170       temperature=1005.410   |
 | Etotal =759.704    grad(E)=58.215     E(BOND)=205.142    E(ANGL)=370.861    |
 | E(IMPR)=98.575     E(VDW )=24.923     E(CDIH)=45.930     E(NOE )=14.273     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1551.064        E(kin)=790.524       temperature=985.898    |
 | Etotal =760.540    grad(E)=59.431     E(BOND)=246.310    E(ANGL)=367.967    |
 | E(IMPR)=63.111     E(VDW )=24.943     E(CDIH)=39.565     E(NOE )=18.644     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1557.220        E(kin)=811.198       temperature=1011.681   |
 | Etotal =746.023    grad(E)=58.668     E(BOND)=229.896    E(ANGL)=369.001    |
 | E(IMPR)=69.421     E(VDW )=20.979     E(CDIH)=42.733     E(NOE )=13.992     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1561.719        E(kin)=783.935       temperature=977.680    |
 | Etotal =777.784    grad(E)=63.453     E(BOND)=261.118    E(ANGL)=380.082    |
 | E(IMPR)=63.886     E(VDW )=21.194     E(CDIH)=36.554     E(NOE )=14.950     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1567.245        E(kin)=767.576       temperature=957.278    |
 | Etotal =799.669    grad(E)=60.998     E(BOND)=251.690    E(ANGL)=396.149    |
 | E(IMPR)=77.017     E(VDW )=20.383     E(CDIH)=31.560     E(NOE )=22.870     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1568.609        E(kin)=835.795       temperature=1042.357   |
 | Etotal =732.814    grad(E)=62.631     E(BOND)=241.253    E(ANGL)=355.024    |
 | E(IMPR)=58.916     E(VDW )=18.644     E(CDIH)=32.051     E(NOE )=26.927     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1595.036        E(kin)=834.104       temperature=1040.249   |
 | Etotal =760.932    grad(E)=59.470     E(BOND)=237.390    E(ANGL)=356.984    |
 | E(IMPR)=88.637     E(VDW )=18.595     E(CDIH)=40.772     E(NOE )=18.553     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1602.748        E(kin)=851.414       temperature=1061.837   |
 | Etotal =751.334    grad(E)=59.006     E(BOND)=228.179    E(ANGL)=326.901    |
 | E(IMPR)=93.860     E(VDW )=17.396     E(CDIH)=61.323     E(NOE )=23.675     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1633.682        E(kin)=828.219       temperature=1032.909   |
 | Etotal =805.463    grad(E)=62.274     E(BOND)=234.112    E(ANGL)=402.992    |
 | E(IMPR)=76.302     E(VDW )=16.269     E(CDIH)=65.199     E(NOE )=10.590     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1624.498        E(kin)=822.392       temperature=1025.642   |
 | Etotal =802.106    grad(E)=62.825     E(BOND)=244.225    E(ANGL)=404.998    |
 | E(IMPR)=61.576     E(VDW )=14.148     E(CDIH)=56.681     E(NOE )=20.477     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1627.287        E(kin)=804.153       temperature=1002.896   |
 | Etotal =823.133    grad(E)=63.840     E(BOND)=279.929    E(ANGL)=350.062    |
 | E(IMPR)=69.886     E(VDW )=13.712     E(CDIH)=68.602     E(NOE )=40.943     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1638.651        E(kin)=801.206       temperature=999.220    |
 | Etotal =837.445    grad(E)=63.811     E(BOND)=243.716    E(ANGL)=373.453    |
 | E(IMPR)=88.819     E(VDW )=14.017     E(CDIH)=75.955     E(NOE )=41.484     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1600.950        E(kin)=778.447       temperature=970.836    |
 | Etotal =822.503    grad(E)=63.843     E(BOND)=239.623    E(ANGL)=388.166    |
 | E(IMPR)=101.528    E(VDW )=14.664     E(CDIH)=59.441     E(NOE )=19.081     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1608.394        E(kin)=789.536       temperature=984.665    |
 | Etotal =818.859    grad(E)=60.536     E(BOND)=240.622    E(ANGL)=374.943    |
 | E(IMPR)=88.646     E(VDW )=15.031     E(CDIH)=71.086     E(NOE )=28.530     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1628.114        E(kin)=825.120       temperature=1029.044   |
 | Etotal =802.994    grad(E)=63.471     E(BOND)=250.834    E(ANGL)=362.020    |
 | E(IMPR)=78.069     E(VDW )=14.526     E(CDIH)=77.276     E(NOE )=20.268     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1621.512        E(kin)=789.971       temperature=985.208    |
 | Etotal =831.541    grad(E)=63.108     E(BOND)=217.544    E(ANGL)=432.056    |
 | E(IMPR)=77.237     E(VDW )=15.780     E(CDIH)=62.296     E(NOE )=26.629     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1602.256        E(kin)=793.053       temperature=989.051    |
 | Etotal =809.203    grad(E)=61.740     E(BOND)=278.691    E(ANGL)=365.675    |
 | E(IMPR)=67.315     E(VDW )=18.670     E(CDIH)=51.051     E(NOE )=27.800     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1621.621        E(kin)=794.721       temperature=991.132    |
 | Etotal =826.900    grad(E)=62.583     E(BOND)=273.762    E(ANGL)=394.966    |
 | E(IMPR)=52.113     E(VDW )=23.133     E(CDIH)=60.772     E(NOE )=22.154     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1609.363        E(kin)=770.336       temperature=960.720    |
 | Etotal =839.027    grad(E)=63.488     E(BOND)=243.208    E(ANGL)=400.511    |
 | E(IMPR)=85.176     E(VDW )=26.919     E(CDIH)=55.554     E(NOE )=27.660     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1635.123        E(kin)=810.235       temperature=1010.480   |
 | Etotal =824.888    grad(E)=63.052     E(BOND)=258.416    E(ANGL)=392.288    |
 | E(IMPR)=77.083     E(VDW )=27.052     E(CDIH)=45.374     E(NOE )=24.674     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1615.549        E(kin)=851.813       temperature=1062.334   |
 | Etotal =763.736    grad(E)=61.707     E(BOND)=232.558    E(ANGL)=369.366    |
 | E(IMPR)=81.556     E(VDW )=25.549     E(CDIH)=29.666     E(NOE )=25.041     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1589.597        E(kin)=764.182       temperature=953.045    |
 | Etotal =825.415    grad(E)=62.679     E(BOND)=246.697    E(ANGL)=403.423    |
 | E(IMPR)=81.583     E(VDW )=25.991     E(CDIH)=27.395     E(NOE )=40.326     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1614.335        E(kin)=826.397       temperature=1030.636   |
 | Etotal =787.938    grad(E)=63.094     E(BOND)=243.633    E(ANGL)=346.931    |
 | E(IMPR)=99.248     E(VDW )=24.710     E(CDIH)=41.526     E(NOE )=31.890     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1617.558        E(kin)=748.387       temperature=933.346    |
 | Etotal =869.172    grad(E)=66.846     E(BOND)=286.802    E(ANGL)=414.924    |
 | E(IMPR)=81.584     E(VDW )=23.591     E(CDIH)=37.443     E(NOE )=24.828     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1580.469        E(kin)=805.928       temperature=1005.109   |
 | Etotal =774.541    grad(E)=65.229     E(BOND)=251.790    E(ANGL)=353.192    |
 | E(IMPR)=87.815     E(VDW )=21.687     E(CDIH)=36.840     E(NOE )=23.217     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1586.062        E(kin)=797.246       temperature=994.281    |
 | Etotal =788.816    grad(E)=65.109     E(BOND)=279.623    E(ANGL)=346.370    |
 | E(IMPR)=82.507     E(VDW )=20.928     E(CDIH)=33.635     E(NOE )=25.753     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1584.856        E(kin)=754.574       temperature=941.063    |
 | Etotal =830.282    grad(E)=67.653     E(BOND)=303.588    E(ANGL)=358.832    |
 | E(IMPR)=93.472     E(VDW )=22.316     E(CDIH)=30.926     E(NOE )=21.148     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1630.117        E(kin)=832.299       temperature=1037.997   |
 | Etotal =797.818    grad(E)=68.274     E(BOND)=260.567    E(ANGL)=377.404    |
 | E(IMPR)=89.025     E(VDW )=23.959     E(CDIH)=30.284     E(NOE )=16.578     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1578.644        E(kin)=785.428       temperature=979.543    |
 | Etotal =793.216    grad(E)=66.965     E(BOND)=249.756    E(ANGL)=394.407    |
 | E(IMPR)=69.977     E(VDW )=25.164     E(CDIH)=33.293     E(NOE )=20.618     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1604.547        E(kin)=795.079       temperature=991.579    |
 | Etotal =809.468    grad(E)=64.415     E(BOND)=246.120    E(ANGL)=398.379    |
 | E(IMPR)=76.105     E(VDW )=26.887     E(CDIH)=43.335     E(NOE )=18.642     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1617.964        E(kin)=840.360       temperature=1048.051   |
 | Etotal =777.604    grad(E)=65.370     E(BOND)=259.793    E(ANGL)=361.261    |
 | E(IMPR)=72.643     E(VDW )=26.607     E(CDIH)=29.101     E(NOE )=28.199     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1620.348        E(kin)=811.958       temperature=1012.629   |
 | Etotal =808.391    grad(E)=65.903     E(BOND)=272.279    E(ANGL)=360.977    |
 | E(IMPR)=80.917     E(VDW )=27.186     E(CDIH)=36.879     E(NOE )=30.152     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1635.951        E(kin)=806.445       temperature=1005.754   |
 | Etotal =829.506    grad(E)=66.668     E(BOND)=271.778    E(ANGL)=356.189    |
 | E(IMPR)=100.543    E(VDW )=26.063     E(CDIH)=35.647     E(NOE )=39.285     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1598.047        E(kin)=813.617       temperature=1014.699   |
 | Etotal =784.430    grad(E)=63.999     E(BOND)=268.454    E(ANGL)=358.067    |
 | E(IMPR)=79.757     E(VDW )=23.299     E(CDIH)=36.556     E(NOE )=18.298     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1636.330        E(kin)=843.890       temperature=1052.453   |
 | Etotal =792.440    grad(E)=66.716     E(BOND)=286.685    E(ANGL)=349.699    |
 | E(IMPR)=69.021     E(VDW )=22.661     E(CDIH)=37.075     E(NOE )=27.299     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1644.359        E(kin)=768.006       temperature=957.815    |
 | Etotal =876.353    grad(E)=69.644     E(BOND)=289.963    E(ANGL)=405.640    |
 | E(IMPR)=89.456     E(VDW )=22.066     E(CDIH)=40.438     E(NOE )=28.790     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1600.785        E(kin)=824.238       temperature=1027.944   |
 | Etotal =776.547    grad(E)=67.617     E(BOND)=300.554    E(ANGL)=313.081    |
 | E(IMPR)=80.493     E(VDW )=20.924     E(CDIH)=39.542     E(NOE )=21.953     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1646.067        E(kin)=762.129       temperature=950.485    |
 | Etotal =883.938    grad(E)=71.620     E(BOND)=294.092    E(ANGL)=396.427    |
 | E(IMPR)=113.147    E(VDW )=18.807     E(CDIH)=42.190     E(NOE )=19.275     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1650.126        E(kin)=840.603       temperature=1048.354   |
 | Etotal =809.523    grad(E)=63.727     E(BOND)=266.379    E(ANGL)=379.891    |
 | E(IMPR)=74.420     E(VDW )=19.683     E(CDIH)=38.522     E(NOE )=30.626     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1639.747        E(kin)=815.228       temperature=1016.708   |
 | Etotal =824.518    grad(E)=66.374     E(BOND)=268.067    E(ANGL)=390.971    |
 | E(IMPR)=83.410     E(VDW )=19.865     E(CDIH)=38.949     E(NOE )=23.256     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1687.149        E(kin)=786.335       temperature=980.673    |
 | Etotal =900.815    grad(E)=70.984     E(BOND)=336.641    E(ANGL)=404.260    |
 | E(IMPR)=80.235     E(VDW )=19.933     E(CDIH)=38.913     E(NOE )=20.833     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1624.802        E(kin)=837.383       temperature=1044.338   |
 | Etotal =787.419    grad(E)=67.012     E(BOND)=288.088    E(ANGL)=353.065    |
 | E(IMPR)=76.191     E(VDW )=19.668     E(CDIH)=30.615     E(NOE )=19.791     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1619.219        E(kin)=809.010       temperature=1008.952   |
 | Etotal =810.210    grad(E)=67.568     E(BOND)=289.939    E(ANGL)=373.537    |
 | E(IMPR)=80.488     E(VDW )=20.081     E(CDIH)=30.825     E(NOE )=15.340     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1646.813        E(kin)=791.073       temperature=986.582    |
 | Etotal =855.740    grad(E)=69.773     E(BOND)=307.285    E(ANGL)=393.879    |
 | E(IMPR)=85.172     E(VDW )=20.580     E(CDIH)=31.605     E(NOE )=17.219     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1614.635        E(kin)=778.723       temperature=971.180    |
 | Etotal =835.912    grad(E)=67.362     E(BOND)=286.692    E(ANGL)=401.781    |
 | E(IMPR)=77.602     E(VDW )=20.425     E(CDIH)=28.277     E(NOE )=21.136     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1598.533        E(kin)=785.904       temperature=980.136    |
 | Etotal =812.629    grad(E)=67.624     E(BOND)=296.827    E(ANGL)=359.088    |
 | E(IMPR)=76.277     E(VDW )=20.587     E(CDIH)=32.847     E(NOE )=27.003     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1604.007        E(kin)=780.650       temperature=973.584    |
 | Etotal =823.357    grad(E)=69.142     E(BOND)=266.068    E(ANGL)=389.107    |
 | E(IMPR)=95.911     E(VDW )=19.675     E(CDIH)=33.358     E(NOE )=19.239     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1601.606        E(kin)=821.615       temperature=1024.673   |
 | Etotal =779.991    grad(E)=63.769     E(BOND)=260.767    E(ANGL)=380.733    |
 | E(IMPR)=78.245     E(VDW )=20.227     E(CDIH)=29.101     E(NOE )=10.917     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1610.277        E(kin)=755.479       temperature=942.191    |
 | Etotal =854.798    grad(E)=68.568     E(BOND)=294.036    E(ANGL)=401.106    |
 | E(IMPR)=84.442     E(VDW )=20.176     E(CDIH)=25.483     E(NOE )=29.555     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1631.184        E(kin)=749.785       temperature=935.090    |
 | Etotal =881.399    grad(E)=70.418     E(BOND)=290.829    E(ANGL)=404.428    |
 | E(IMPR)=106.983    E(VDW )=18.732     E(CDIH)=31.759     E(NOE )=28.669     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1629.225        E(kin)=829.303       temperature=1034.261   |
 | Etotal =799.921    grad(E)=67.012     E(BOND)=270.246    E(ANGL)=373.763    |
 | E(IMPR)=66.639     E(VDW )=19.159     E(CDIH)=40.571     E(NOE )=29.543     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1626.710        E(kin)=805.449       temperature=1004.512   |
 | Etotal =821.260    grad(E)=66.465     E(BOND)=279.840    E(ANGL)=371.491    |
 | E(IMPR)=92.307     E(VDW )=20.021     E(CDIH)=46.136     E(NOE )=11.465     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1623.394        E(kin)=816.089       temperature=1017.781   |
 | Etotal =807.305    grad(E)=67.588     E(BOND)=290.154    E(ANGL)=355.707    |
 | E(IMPR)=65.477     E(VDW )=23.858     E(CDIH)=53.724     E(NOE )=18.384     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1644.637        E(kin)=806.781       temperature=1006.173   |
 | Etotal =837.855    grad(E)=68.961     E(BOND)=284.064    E(ANGL)=383.443    |
 | E(IMPR)=83.964     E(VDW )=30.046     E(CDIH)=38.127     E(NOE )=18.212     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1635.927        E(kin)=801.869       temperature=1000.047   |
 | Etotal =834.057    grad(E)=66.721     E(BOND)=252.834    E(ANGL)=397.656    |
 | E(IMPR)=94.791     E(VDW )=32.367     E(CDIH)=30.662     E(NOE )=25.747     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1631.613        E(kin)=823.741       temperature=1027.325   |
 | Etotal =807.871    grad(E)=67.772     E(BOND)=261.514    E(ANGL)=370.774    |
 | E(IMPR)=92.559     E(VDW )=30.899     E(CDIH)=32.649     E(NOE )=19.476     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1603.484        E(kin)=807.777       temperature=1007.415   |
 | Etotal =795.707    grad(E)=67.094     E(BOND)=263.178    E(ANGL)=379.632    |
 | E(IMPR)=79.028     E(VDW )=30.636     E(CDIH)=30.624     E(NOE )=12.610     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1644.573        E(kin)=830.894       temperature=1036.245   |
 | Etotal =813.680    grad(E)=67.214     E(BOND)=276.590    E(ANGL)=361.122    |
 | E(IMPR)=85.125     E(VDW )=29.872     E(CDIH)=42.312     E(NOE )=18.659     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1646.454        E(kin)=821.378       temperature=1024.377   |
 | Etotal =825.076    grad(E)=68.481     E(BOND)=310.813    E(ANGL)=332.232    |
 | E(IMPR)=91.676     E(VDW )=29.143     E(CDIH)=40.671     E(NOE )=20.541     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1631.838        E(kin)=814.863       temperature=1016.253   |
 | Etotal =816.974    grad(E)=65.950     E(BOND)=263.571    E(ANGL)=358.217    |
 | E(IMPR)=104.588    E(VDW )=30.763     E(CDIH)=39.102     E(NOE )=20.733     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1627.629        E(kin)=823.964       temperature=1027.603   |
 | Etotal =803.665    grad(E)=65.701     E(BOND)=279.239    E(ANGL)=320.386    |
 | E(IMPR)=105.444    E(VDW )=31.584     E(CDIH)=43.788     E(NOE )=23.224     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1628.684        E(kin)=787.856       temperature=982.570    |
 | Etotal =840.828    grad(E)=68.269     E(BOND)=310.225    E(ANGL)=338.502    |
 | E(IMPR)=96.847     E(VDW )=30.791     E(CDIH)=41.350     E(NOE )=23.114     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1625.408        E(kin)=801.506       temperature=999.595    |
 | Etotal =823.902    grad(E)=68.346     E(BOND)=291.503    E(ANGL)=375.531    |
 | E(IMPR)=70.799     E(VDW )=28.763     E(CDIH)=38.674     E(NOE )=18.632     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1633.662        E(kin)=786.594       temperature=980.997    |
 | Etotal =847.068    grad(E)=67.464     E(BOND)=254.446    E(ANGL)=413.917    |
 | E(IMPR)=81.541     E(VDW )=29.895     E(CDIH)=54.423     E(NOE )=12.845     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1637.510        E(kin)=830.027       temperature=1035.163   |
 | Etotal =807.484    grad(E)=64.874     E(BOND)=277.592    E(ANGL)=353.963    |
 | E(IMPR)=76.163     E(VDW )=29.420     E(CDIH)=52.105     E(NOE )=18.240     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1650.372        E(kin)=767.434       temperature=957.101    |
 | Etotal =882.938    grad(E)=70.457     E(BOND)=301.473    E(ANGL)=413.325    |
 | E(IMPR)=71.636     E(VDW )=30.613     E(CDIH)=46.360     E(NOE )=19.531     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1665.906        E(kin)=794.221       temperature=990.509    |
 | Etotal =871.684    grad(E)=67.077     E(BOND)=287.519    E(ANGL)=399.992    |
 | E(IMPR)=89.094     E(VDW )=30.546     E(CDIH)=43.856     E(NOE )=20.675     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1647.346        E(kin)=817.666       temperature=1019.748   |
 | Etotal =829.680    grad(E)=66.791     E(BOND)=293.186    E(ANGL)=373.679    |
 | E(IMPR)=86.264     E(VDW )=31.837     E(CDIH)=27.796     E(NOE )=16.919     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1664.653        E(kin)=788.684       temperature=983.603    |
 | Etotal =875.969    grad(E)=69.160     E(BOND)=259.322    E(ANGL)=422.865    |
 | E(IMPR)=111.799    E(VDW )=33.308     E(CDIH)=24.676     E(NOE )=24.000     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1664.144        E(kin)=805.371       temperature=1004.414   |
 | Etotal =858.773    grad(E)=68.840     E(BOND)=294.796    E(ANGL)=383.612    |
 | E(IMPR)=95.406     E(VDW )=32.604     E(CDIH)=33.853     E(NOE )=18.502     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1674.186        E(kin)=767.799       temperature=957.556    |
 | Etotal =906.387    grad(E)=67.769     E(BOND)=288.563    E(ANGL)=415.205    |
 | E(IMPR)=104.507    E(VDW )=33.050     E(CDIH)=43.389     E(NOE )=21.673     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1672.165        E(kin)=796.163       temperature=992.930    |
 | Etotal =876.002    grad(E)=68.420     E(BOND)=273.605    E(ANGL)=412.831    |
 | E(IMPR)=96.900     E(VDW )=32.357     E(CDIH)=31.205     E(NOE )=29.103     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1655.660        E(kin)=755.270       temperature=941.931    |
 | Etotal =900.390    grad(E)=70.032     E(BOND)=291.231    E(ANGL)=438.369    |
 | E(IMPR)=94.439     E(VDW )=31.510     E(CDIH)=25.642     E(NOE )=19.198     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1636.159        E(kin)=812.260       temperature=1013.005   |
 | Etotal =823.899    grad(E)=66.000     E(BOND)=256.681    E(ANGL)=374.162    |
 | E(IMPR)=108.794    E(VDW )=32.458     E(CDIH)=28.688     E(NOE )=23.117     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1629.825        E(kin)=748.040       temperature=932.914    |
 | Etotal =881.785    grad(E)=70.921     E(BOND)=300.899    E(ANGL)=413.726    |
 | E(IMPR)=95.568     E(VDW )=29.623     E(CDIH)=33.894     E(NOE )=8.075      |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1624.743        E(kin)=809.718       temperature=1009.836   |
 | Etotal =815.025    grad(E)=66.133     E(BOND)=272.647    E(ANGL)=386.627    |
 | E(IMPR)=84.137     E(VDW )=30.229     E(CDIH)=31.033     E(NOE )=10.352     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1626.369        E(kin)=787.075       temperature=981.597    |
 | Etotal =839.294    grad(E)=69.478     E(BOND)=292.429    E(ANGL)=393.371    |
 | E(IMPR)=67.527     E(VDW )=29.953     E(CDIH)=41.011     E(NOE )=15.003     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1629.513        E(kin)=821.892       temperature=1025.018   |
 | Etotal =807.621    grad(E)=64.098     E(BOND)=251.711    E(ANGL)=391.207    |
 | E(IMPR)=89.122     E(VDW )=29.160     E(CDIH)=26.713     E(NOE )=19.709     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1651.817        E(kin)=785.371       temperature=979.471    |
 | Etotal =866.446    grad(E)=69.788     E(BOND)=319.481    E(ANGL)=392.398    |
 | E(IMPR)=81.411     E(VDW )=25.725     E(CDIH)=34.357     E(NOE )=13.074     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1646.333        E(kin)=794.301       temperature=990.608    |
 | Etotal =852.033    grad(E)=69.694     E(BOND)=283.118    E(ANGL)=412.432    |
 | E(IMPR)=84.553     E(VDW )=25.342     E(CDIH)=32.357     E(NOE )=14.231     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1606.359        E(kin)=862.566       temperature=1075.745   |
 | Etotal =743.793    grad(E)=64.394     E(BOND)=281.761    E(ANGL)=325.769    |
 | E(IMPR)=65.417     E(VDW )=23.892     E(CDIH)=30.746     E(NOE )=16.208     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1612.936        E(kin)=815.499       temperature=1017.046   |
 | Etotal =797.436    grad(E)=67.085     E(BOND)=273.123    E(ANGL)=368.844    |
 | E(IMPR)=88.512     E(VDW )=22.191     E(CDIH)=29.706     E(NOE )=15.060     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1628.409        E(kin)=815.363       temperature=1016.875   |
 | Etotal =813.047    grad(E)=67.519     E(BOND)=296.627    E(ANGL)=356.903    |
 | E(IMPR)=87.526     E(VDW )=21.375     E(CDIH)=33.914     E(NOE )=16.702     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1635.477        E(kin)=823.512       temperature=1027.038   |
 | Etotal =811.965    grad(E)=66.397     E(BOND)=272.223    E(ANGL)=404.870    |
 | E(IMPR)=76.281     E(VDW )=22.294     E(CDIH)=25.316     E(NOE )=10.981     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1628.770        E(kin)=833.264       temperature=1039.201   |
 | Etotal =795.506    grad(E)=68.981     E(BOND)=287.938    E(ANGL)=356.359    |
 | E(IMPR)=83.042     E(VDW )=18.803     E(CDIH)=29.514     E(NOE )=19.851     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1629.723        E(kin)=801.087       temperature=999.072    |
 | Etotal =828.635    grad(E)=69.917     E(BOND)=285.624    E(ANGL)=387.049    |
 | E(IMPR)=89.809     E(VDW )=18.878     E(CDIH)=25.976     E(NOE )=21.299     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1638.367        E(kin)=819.230       temperature=1021.698   |
 | Etotal =819.137    grad(E)=67.397     E(BOND)=260.294    E(ANGL)=395.217    |
 | E(IMPR)=75.526     E(VDW )=18.100     E(CDIH)=24.994     E(NOE )=45.006     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1618.042        E(kin)=810.179       temperature=1010.411   |
 | Etotal =807.862    grad(E)=65.840     E(BOND)=271.508    E(ANGL)=386.142    |
 | E(IMPR)=85.450     E(VDW )=16.700     E(CDIH)=24.358     E(NOE )=23.704     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1608.774        E(kin)=847.132       temperature=1056.496   |
 | Etotal =761.642    grad(E)=67.440     E(BOND)=276.280    E(ANGL)=334.143    |
 | E(IMPR)=82.951     E(VDW )=16.308     E(CDIH)=35.804     E(NOE )=16.156     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1616.807        E(kin)=758.999       temperature=946.582    |
 | Etotal =857.807    grad(E)=68.401     E(BOND)=277.053    E(ANGL)=409.802    |
 | E(IMPR)=100.586    E(VDW )=17.221     E(CDIH)=37.056     E(NOE )=16.089     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1619.556        E(kin)=799.987       temperature=997.700    |
 | Etotal =819.569    grad(E)=65.567     E(BOND)=263.848    E(ANGL)=389.999    |
 | E(IMPR)=90.119     E(VDW )=16.336     E(CDIH)=45.890     E(NOE )=13.376     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1607.459        E(kin)=848.584       temperature=1058.307   |
 | Etotal =758.875    grad(E)=64.785     E(BOND)=263.324    E(ANGL)=332.631    |
 | E(IMPR)=83.056     E(VDW )=16.389     E(CDIH)=49.315     E(NOE )=14.160     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1609.227        E(kin)=816.385       temperature=1018.150   |
 | Etotal =792.842    grad(E)=67.338     E(BOND)=264.470    E(ANGL)=371.466    |
 | E(IMPR)=90.974     E(VDW )=15.809     E(CDIH)=37.470     E(NOE )=12.652     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1612.747        E(kin)=809.724       temperature=1009.843   |
 | Etotal =803.023    grad(E)=67.772     E(BOND)=257.599    E(ANGL)=373.447    |
 | E(IMPR)=99.222     E(VDW )=17.254     E(CDIH)=40.002     E(NOE )=15.498     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1643.285        E(kin)=827.475       temperature=1031.981   |
 | Etotal =815.810    grad(E)=66.017     E(BOND)=264.578    E(ANGL)=397.050    |
 | E(IMPR)=83.433     E(VDW )=18.771     E(CDIH)=38.815     E(NOE )=13.162     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1633.011        E(kin)=834.200       temperature=1040.369   |
 | Etotal =798.811    grad(E)=63.674     E(BOND)=264.279    E(ANGL)=374.008    |
 | E(IMPR)=84.801     E(VDW )=19.233     E(CDIH)=38.094     E(NOE )=18.395     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1603.868        E(kin)=767.982       temperature=957.785    |
 | Etotal =835.886    grad(E)=65.865     E(BOND)=242.028    E(ANGL)=404.552    |
 | E(IMPR)=106.779    E(VDW )=18.740     E(CDIH)=34.272     E(NOE )=29.514     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1584.762        E(kin)=831.272       temperature=1036.716   |
 | Etotal =753.490    grad(E)=62.551     E(BOND)=233.272    E(ANGL)=352.051    |
 | E(IMPR)=99.826     E(VDW )=18.405     E(CDIH)=36.042     E(NOE )=13.895     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1649.394        E(kin)=781.673       temperature=974.859    |
 | Etotal =867.722    grad(E)=67.654     E(BOND)=323.684    E(ANGL)=367.367    |
 | E(IMPR)=94.628     E(VDW )=17.931     E(CDIH)=49.170     E(NOE )=14.942     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1648.285        E(kin)=772.916       temperature=963.939    |
 | Etotal =875.369    grad(E)=69.706     E(BOND)=272.451    E(ANGL)=426.042    |
 | E(IMPR)=100.527    E(VDW )=17.548     E(CDIH)=42.204     E(NOE )=16.596     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1626.869        E(kin)=784.493       temperature=978.376    |
 | Etotal =842.376    grad(E)=65.928     E(BOND)=275.642    E(ANGL)=398.599    |
 | E(IMPR)=96.642     E(VDW )=15.183     E(CDIH)=30.976     E(NOE )=25.334     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1601.367        E(kin)=775.173       temperature=966.753    |
 | Etotal =826.194    grad(E)=70.025     E(BOND)=293.140    E(ANGL)=370.644    |
 | E(IMPR)=88.870     E(VDW )=14.000     E(CDIH)=23.879     E(NOE )=35.661     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1600.122        E(kin)=761.113       temperature=949.217    |
 | Etotal =839.010    grad(E)=66.443     E(BOND)=296.168    E(ANGL)=407.520    |
 | E(IMPR)=88.563     E(VDW )=13.013     E(CDIH)=21.155     E(NOE )=12.590     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1623.747        E(kin)=792.055       temperature=987.807    |
 | Etotal =831.692    grad(E)=69.244     E(BOND)=310.311    E(ANGL)=353.773    |
 | E(IMPR)=97.546     E(VDW )=14.455     E(CDIH)=26.915     E(NOE )=28.691     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1621.704        E(kin)=836.240       temperature=1042.912   |
 | Etotal =785.464    grad(E)=64.583     E(BOND)=246.374    E(ANGL)=376.724    |
 | E(IMPR)=87.751     E(VDW )=14.501     E(CDIH)=34.099     E(NOE )=26.016     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1605.333        E(kin)=836.191       temperature=1042.852   |
 | Etotal =769.142    grad(E)=66.584     E(BOND)=266.506    E(ANGL)=363.890    |
 | E(IMPR)=81.375     E(VDW )=16.844     E(CDIH)=26.617     E(NOE )=13.909     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1620.644        E(kin)=789.649       temperature=984.807    |
 | Etotal =830.995    grad(E)=70.570     E(BOND)=278.430    E(ANGL)=402.077    |
 | E(IMPR)=83.504     E(VDW )=17.043     E(CDIH)=33.486     E(NOE )=16.455     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1617.967        E(kin)=778.790       temperature=971.264    |
 | Etotal =839.177    grad(E)=70.647     E(BOND)=310.246    E(ANGL)=392.260    |
 | E(IMPR)=64.154     E(VDW )=16.619     E(CDIH)=44.741     E(NOE )=11.157     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1626.653        E(kin)=842.712       temperature=1050.984   |
 | Etotal =783.941    grad(E)=66.241     E(BOND)=257.218    E(ANGL)=389.809    |
 | E(IMPR)=69.901     E(VDW )=17.055     E(CDIH)=36.602     E(NOE )=13.356     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1619.328        E(kin)=798.671       temperature=996.058    |
 | Etotal =820.657    grad(E)=68.961     E(BOND)=266.737    E(ANGL)=420.339    |
 | E(IMPR)=64.838     E(VDW )=14.907     E(CDIH)=28.404     E(NOE )=25.431     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1592.157        E(kin)=814.301       temperature=1015.551   |
 | Etotal =777.856    grad(E)=65.008     E(BOND)=290.263    E(ANGL)=331.395    |
 | E(IMPR)=94.770     E(VDW )=14.507     E(CDIH)=28.177     E(NOE )=18.745     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1594.176        E(kin)=778.319       temperature=970.676    |
 | Etotal =815.857    grad(E)=64.871     E(BOND)=265.784    E(ANGL)=419.678    |
 | E(IMPR)=81.841     E(VDW )=15.173     E(CDIH)=20.425     E(NOE )=12.956     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1574.778        E(kin)=782.366       temperature=975.724    |
 | Etotal =792.412    grad(E)=65.857     E(BOND)=258.890    E(ANGL)=410.360    |
 | E(IMPR)=70.201     E(VDW )=16.973     E(CDIH)=21.102     E(NOE )=14.885     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1591.795        E(kin)=795.570       temperature=992.190    |
 | Etotal =796.225    grad(E)=65.555     E(BOND)=266.345    E(ANGL)=366.823    |
 | E(IMPR)=90.584     E(VDW )=18.294     E(CDIH)=26.546     E(NOE )=27.633     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1600.292        E(kin)=810.148       temperature=1010.372   |
 | Etotal =790.144    grad(E)=65.329     E(BOND)=257.386    E(ANGL)=367.859    |
 | E(IMPR)=98.420     E(VDW )=20.588     E(CDIH)=28.097     E(NOE )=17.793     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1610.414        E(kin)=835.286       temperature=1041.722   |
 | Etotal =775.128    grad(E)=65.511     E(BOND)=239.241    E(ANGL)=398.723    |
 | E(IMPR)=73.023     E(VDW )=21.738     E(CDIH)=24.428     E(NOE )=17.975     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1608.202        E(kin)=763.781       temperature=952.546    |
 | Etotal =844.421    grad(E)=69.458     E(BOND)=291.283    E(ANGL)=391.069    |
 | E(IMPR)=84.769     E(VDW )=21.354     E(CDIH)=23.045     E(NOE )=32.900     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1621.217        E(kin)=771.577       temperature=962.268    |
 | Etotal =849.640    grad(E)=65.280     E(BOND)=267.721    E(ANGL)=403.871    |
 | E(IMPR)=100.138    E(VDW )=19.954     E(CDIH)=25.374     E(NOE )=32.582     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1595.596        E(kin)=811.129       temperature=1011.595   |
 | Etotal =784.468    grad(E)=67.506     E(BOND)=280.418    E(ANGL)=358.543    |
 | E(IMPR)=72.859     E(VDW )=18.547     E(CDIH)=26.557     E(NOE )=27.543     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1604.934        E(kin)=822.573       temperature=1025.867   |
 | Etotal =782.362    grad(E)=65.981     E(BOND)=247.697    E(ANGL)=374.027    |
 | E(IMPR)=88.315     E(VDW )=17.514     E(CDIH)=36.770     E(NOE )=18.039     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1597.187        E(kin)=808.476       temperature=1008.287   |
 | Etotal =788.711    grad(E)=66.905     E(BOND)=309.707    E(ANGL)=328.483    |
 | E(IMPR)=87.567     E(VDW )=17.135     E(CDIH)=29.679     E(NOE )=16.141     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1576.260        E(kin)=778.474       temperature=970.869    |
 | Etotal =797.787    grad(E)=66.749     E(BOND)=272.012    E(ANGL)=386.734    |
 | E(IMPR)=79.647     E(VDW )=16.595     E(CDIH)=26.962     E(NOE )=15.837     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1578.542        E(kin)=781.237       temperature=974.316    |
 | Etotal =797.305    grad(E)=68.691     E(BOND)=269.239    E(ANGL)=377.712    |
 | E(IMPR)=85.885     E(VDW )=16.129     E(CDIH)=36.175     E(NOE )=12.165     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1588.796        E(kin)=813.339       temperature=1014.351   |
 | Etotal =775.457    grad(E)=64.705     E(BOND)=280.738    E(ANGL)=360.756    |
 | E(IMPR)=76.373     E(VDW )=16.824     E(CDIH)=29.977     E(NOE )=10.790     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1575.762        E(kin)=803.864       temperature=1002.534   |
 | Etotal =771.898    grad(E)=63.893     E(BOND)=236.724    E(ANGL)=374.095    |
 | E(IMPR)=101.089    E(VDW )=19.287     E(CDIH)=25.562     E(NOE )=15.142     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1595.064        E(kin)=787.342       temperature=981.929    |
 | Etotal =807.723    grad(E)=65.438     E(BOND)=270.734    E(ANGL)=385.061    |
 | E(IMPR)=80.948     E(VDW )=21.150     E(CDIH)=35.006     E(NOE )=14.823     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1603.090        E(kin)=797.115       temperature=994.117    |
 | Etotal =805.975    grad(E)=66.716     E(BOND)=279.172    E(ANGL)=373.206    |
 | E(IMPR)=80.916     E(VDW )=21.246     E(CDIH)=34.882     E(NOE )=16.553     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1599.678        E(kin)=831.406       temperature=1036.883   |
 | Etotal =768.272    grad(E)=62.996     E(BOND)=241.865    E(ANGL)=383.315    |
 | E(IMPR)=75.458     E(VDW )=22.567     E(CDIH)=28.587     E(NOE )=16.480     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1605.541        E(kin)=815.505       temperature=1017.053   |
 | Etotal =790.036    grad(E)=65.691     E(BOND)=264.757    E(ANGL)=397.528    |
 | E(IMPR)=74.650     E(VDW )=22.401     E(CDIH)=23.192     E(NOE )=7.507      |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1603.058        E(kin)=791.012       temperature=986.507    |
 | Etotal =812.046    grad(E)=66.732     E(BOND)=294.475    E(ANGL)=376.769    |
 | E(IMPR)=76.264     E(VDW )=19.562     E(CDIH)=29.553     E(NOE )=15.422     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1617.948        E(kin)=779.095       temperature=971.644    |
 | Etotal =838.853    grad(E)=70.891     E(BOND)=264.672    E(ANGL)=436.456    |
 | E(IMPR)=66.562     E(VDW )=17.629     E(CDIH)=34.922     E(NOE )=18.613     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1627.649        E(kin)=798.652       temperature=996.035    |
 | Etotal =828.997    grad(E)=68.562     E(BOND)=278.256    E(ANGL)=396.312    |
 | E(IMPR)=92.156     E(VDW )=16.353     E(CDIH)=30.988     E(NOE )=14.931     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1610.860        E(kin)=746.977       temperature=931.589    |
 | Etotal =863.883    grad(E)=69.293     E(BOND)=315.589    E(ANGL)=405.495    |
 | E(IMPR)=65.010     E(VDW )=14.953     E(CDIH)=37.863     E(NOE )=24.973     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1617.462        E(kin)=801.768       temperature=999.921    |
 | Etotal =815.693    grad(E)=66.742     E(BOND)=272.254    E(ANGL)=391.640    |
 | E(IMPR)=78.177     E(VDW )=13.309     E(CDIH)=39.052     E(NOE )=21.260     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1612.064        E(kin)=844.881       temperature=1053.689   |
 | Etotal =767.182    grad(E)=65.511     E(BOND)=271.340    E(ANGL)=355.530    |
 | E(IMPR)=63.863     E(VDW )=11.933     E(CDIH)=40.254     E(NOE )=24.262     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1610.300        E(kin)=783.531       temperature=977.176    |
 | Etotal =826.769    grad(E)=68.963     E(BOND)=284.399    E(ANGL)=381.008    |
 | E(IMPR)=87.855     E(VDW )=11.990     E(CDIH)=42.195     E(NOE )=19.323     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1630.609        E(kin)=838.100       temperature=1045.232   |
 | Etotal =792.508    grad(E)=67.043     E(BOND)=252.805    E(ANGL)=393.511    |
 | E(IMPR)=70.961     E(VDW )=12.664     E(CDIH)=50.841     E(NOE )=11.726     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1623.791        E(kin)=807.707       temperature=1007.328   |
 | Etotal =816.084    grad(E)=67.175     E(BOND)=265.540    E(ANGL)=392.451    |
 | E(IMPR)=82.964     E(VDW )=13.963     E(CDIH)=42.629     E(NOE )=18.537     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1612.097        E(kin)=849.261       temperature=1059.151   |
 | Etotal =762.836    grad(E)=64.145     E(BOND)=253.657    E(ANGL)=370.666    |
 | E(IMPR)=62.342     E(VDW )=16.034     E(CDIH)=43.907     E(NOE )=16.229     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1594.096        E(kin)=811.010       temperature=1011.447   |
 | Etotal =783.086    grad(E)=69.981     E(BOND)=264.631    E(ANGL)=362.083    |
 | E(IMPR)=89.104     E(VDW )=16.846     E(CDIH)=42.329     E(NOE )=8.092      |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1571.749        E(kin)=776.050       temperature=967.846    |
 | Etotal =795.699    grad(E)=64.595     E(BOND)=265.462    E(ANGL)=385.130    |
 | E(IMPR)=76.837     E(VDW )=17.497     E(CDIH)=37.253     E(NOE )=13.520     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1623.771        E(kin)=823.943       temperature=1027.576   |
 | Etotal =799.828    grad(E)=67.357     E(BOND)=276.775    E(ANGL)=387.148    |
 | E(IMPR)=69.152     E(VDW )=16.801     E(CDIH)=29.986     E(NOE )=19.967     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1615.135        E(kin)=813.954       temperature=1015.118   |
 | Etotal =801.181    grad(E)=67.143     E(BOND)=275.350    E(ANGL)=364.769    |
 | E(IMPR)=95.763     E(VDW )=17.446     E(CDIH)=29.864     E(NOE )=17.989     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1594.335        E(kin)=796.093       temperature=992.843    |
 | Etotal =798.242    grad(E)=68.045     E(BOND)=312.079    E(ANGL)=355.660    |
 | E(IMPR)=73.791     E(VDW )=18.315     E(CDIH)=28.681     E(NOE )=9.716      |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1582.498        E(kin)=788.816       temperature=983.768    |
 | Etotal =793.682    grad(E)=65.083     E(BOND)=238.606    E(ANGL)=411.441    |
 | E(IMPR)=79.555     E(VDW )=20.499     E(CDIH)=32.672     E(NOE )=10.908     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1612.063        E(kin)=808.528       temperature=1008.351   |
 | Etotal =803.536    grad(E)=64.877     E(BOND)=267.451    E(ANGL)=386.834    |
 | E(IMPR)=87.143     E(VDW )=21.651     E(CDIH)=33.896     E(NOE )=6.561      |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1625.072        E(kin)=820.422       temperature=1023.185   |
 | Etotal =804.650    grad(E)=65.906     E(BOND)=256.976    E(ANGL)=382.957    |
 | E(IMPR)=85.101     E(VDW )=22.148     E(CDIH)=30.755     E(NOE )=26.713     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1611.312        E(kin)=805.892       temperature=1005.064   |
 | Etotal =805.420    grad(E)=64.976     E(BOND)=257.237    E(ANGL)=395.745    |
 | E(IMPR)=71.135     E(VDW )=23.804     E(CDIH)=31.566     E(NOE )=25.933     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1616.594        E(kin)=774.703       temperature=966.167    |
 | Etotal =841.891    grad(E)=67.844     E(BOND)=295.921    E(ANGL)=384.146    |
 | E(IMPR)=78.017     E(VDW )=27.076     E(CDIH)=34.252     E(NOE )=22.479     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1625.884        E(kin)=836.124       temperature=1042.768   |
 | Etotal =789.760    grad(E)=62.554     E(BOND)=268.817    E(ANGL)=350.531    |
 | E(IMPR)=78.302     E(VDW )=25.185     E(CDIH)=40.234     E(NOE )=26.691     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1605.983        E(kin)=821.025       temperature=1023.937   |
 | Etotal =784.958    grad(E)=66.418     E(BOND)=259.857    E(ANGL)=369.788    |
 | E(IMPR)=73.390     E(VDW )=20.917     E(CDIH)=40.684     E(NOE )=20.322     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1633.697        E(kin)=824.214       temperature=1027.914   |
 | Etotal =809.483    grad(E)=63.541     E(BOND)=267.055    E(ANGL)=396.812    |
 | E(IMPR)=70.904     E(VDW )=18.694     E(CDIH)=30.126     E(NOE )=25.892     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1594.214        E(kin)=838.052       temperature=1045.172   |
 | Etotal =756.162    grad(E)=64.718     E(BOND)=295.868    E(ANGL)=292.500    |
 | E(IMPR)=93.240     E(VDW )=17.410     E(CDIH)=29.549     E(NOE )=27.594     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1586.244        E(kin)=816.504       temperature=1018.299   |
 | Etotal =769.740    grad(E)=64.731     E(BOND)=274.532    E(ANGL)=359.133    |
 | E(IMPR)=70.744     E(VDW )=16.354     E(CDIH)=33.708     E(NOE )=15.269     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1575.190        E(kin)=820.877       temperature=1023.753   |
 | Etotal =754.312    grad(E)=66.614     E(BOND)=285.168    E(ANGL)=329.204    |
 | E(IMPR)=68.893     E(VDW )=16.602     E(CDIH)=36.660     E(NOE )=17.784     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1584.790        E(kin)=785.780       temperature=979.981    |
 | Etotal =799.010    grad(E)=67.111     E(BOND)=260.460    E(ANGL)=403.005    |
 | E(IMPR)=64.716     E(VDW )=17.286     E(CDIH)=41.617     E(NOE )=11.925     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1572.801        E(kin)=773.837       temperature=965.087    |
 | Etotal =798.964    grad(E)=68.157     E(BOND)=300.236    E(ANGL)=354.342    |
 | E(IMPR)=82.303     E(VDW )=16.775     E(CDIH)=34.676     E(NOE )=10.632     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1609.959        E(kin)=800.193       temperature=997.956    |
 | Etotal =809.766    grad(E)=71.373     E(BOND)=320.601    E(ANGL)=360.313    |
 | E(IMPR)=69.458     E(VDW )=17.177     E(CDIH)=29.239     E(NOE )=12.979     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1604.978        E(kin)=821.542       temperature=1024.582   |
 | Etotal =783.437    grad(E)=64.579     E(BOND)=290.506    E(ANGL)=351.628    |
 | E(IMPR)=73.669     E(VDW )=17.601     E(CDIH)=29.854     E(NOE )=20.179     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1595.451        E(kin)=785.540       temperature=979.682    |
 | Etotal =809.911    grad(E)=69.578     E(BOND)=305.271    E(ANGL)=369.738    |
 | E(IMPR)=68.950     E(VDW )=16.900     E(CDIH)=31.443     E(NOE )=17.609     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1587.699        E(kin)=841.161       temperature=1049.050   |
 | Etotal =746.537    grad(E)=62.217     E(BOND)=243.375    E(ANGL)=350.272    |
 | E(IMPR)=72.609     E(VDW )=18.687     E(CDIH)=30.166     E(NOE )=31.428     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1620.200        E(kin)=821.892       temperature=1025.018   |
 | Etotal =798.308    grad(E)=65.729     E(BOND)=288.362    E(ANGL)=364.716    |
 | E(IMPR)=70.037     E(VDW )=18.403     E(CDIH)=38.799     E(NOE )=17.991     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1605.806        E(kin)=815.869       temperature=1017.506   |
 | Etotal =789.938    grad(E)=65.979     E(BOND)=237.906    E(ANGL)=393.319    |
 | E(IMPR)=95.080     E(VDW )=19.402     E(CDIH)=31.263     E(NOE )=12.967     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1593.872        E(kin)=773.500       temperature=964.667    |
 | Etotal =820.372    grad(E)=64.308     E(BOND)=294.299    E(ANGL)=379.909    |
 | E(IMPR)=76.363     E(VDW )=18.042     E(CDIH)=29.174     E(NOE )=22.585     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1629.170        E(kin)=816.035       temperature=1017.714   |
 | Etotal =813.135    grad(E)=68.683     E(BOND)=287.274    E(ANGL)=362.884    |
 | E(IMPR)=91.784     E(VDW )=17.415     E(CDIH)=31.614     E(NOE )=22.163     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1618.867        E(kin)=766.744       temperature=956.241    |
 | Etotal =852.123    grad(E)=66.759     E(BOND)=289.947    E(ANGL)=396.109    |
 | E(IMPR)=100.875    E(VDW )=16.273     E(CDIH)=26.342     E(NOE )=22.577     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1607.101        E(kin)=793.442       temperature=989.537    |
 | Etotal =813.659    grad(E)=68.699     E(BOND)=293.972    E(ANGL)=363.444    |
 | E(IMPR)=85.342     E(VDW )=17.857     E(CDIH)=26.096     E(NOE )=26.949     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1617.011        E(kin)=825.194       temperature=1029.136   |
 | Etotal =791.817    grad(E)=64.919     E(BOND)=255.275    E(ANGL)=393.806    |
 | E(IMPR)=67.046     E(VDW )=18.895     E(CDIH)=35.457     E(NOE )=21.339     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2959.928        E(kin)=788.300       temperature=983.124    |
 | Etotal =2171.628   grad(E)=162.770    E(BOND)=268.659    E(ANGL)=1024.276   |
 | E(IMPR)=808.127    E(VDW )=20.749     E(CDIH)=34.038     E(NOE )=15.779     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1866.036        E(kin)=795.992       temperature=992.717    |
 | Etotal =1070.044   grad(E)=113.996    E(BOND)=342.607    E(ANGL)=454.850    |
 | E(IMPR)=185.770    E(VDW )=20.134     E(CDIH)=30.941     E(NOE )=35.743     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1788.355        E(kin)=861.192       temperature=1074.031   |
 | Etotal =927.163    grad(E)=107.035    E(BOND)=274.182    E(ANGL)=396.400    |
 | E(IMPR)=168.909    E(VDW )=19.417     E(CDIH)=38.463     E(NOE )=29.793     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1784.361        E(kin)=846.887       temperature=1056.190   |
 | Etotal =937.474    grad(E)=110.985    E(BOND)=278.642    E(ANGL)=385.540    |
 | E(IMPR)=187.470    E(VDW )=19.085     E(CDIH)=38.007     E(NOE )=28.731     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1739.112        E(kin)=809.656       temperature=1009.758   |
 | Etotal =929.456    grad(E)=106.971    E(BOND)=313.575    E(ANGL)=423.937    |
 | E(IMPR)=124.520    E(VDW )=18.697     E(CDIH)=32.304     E(NOE )=16.422     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1740.737        E(kin)=812.183       temperature=1012.909   |
 | Etotal =928.555    grad(E)=106.279    E(BOND)=345.151    E(ANGL)=384.587    |
 | E(IMPR)=127.057    E(VDW )=18.354     E(CDIH)=32.975     E(NOE )=20.431     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1774.202        E(kin)=776.764       temperature=968.737    |
 | Etotal =997.438    grad(E)=112.482    E(BOND)=279.059    E(ANGL)=472.147    |
 | E(IMPR)=169.006    E(VDW )=18.111     E(CDIH)=36.586     E(NOE )=22.530     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1747.592        E(kin)=796.000       temperature=992.728    |
 | Etotal =951.592    grad(E)=107.072    E(BOND)=325.868    E(ANGL)=415.895    |
 | E(IMPR)=140.312    E(VDW )=17.756     E(CDIH)=28.970     E(NOE )=22.791     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1760.239        E(kin)=785.227       temperature=979.292    |
 | Etotal =975.012    grad(E)=109.588    E(BOND)=324.342    E(ANGL)=415.865    |
 | E(IMPR)=154.262    E(VDW )=16.522     E(CDIH)=31.696     E(NOE )=32.325     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1723.700        E(kin)=795.619       temperature=992.252    |
 | Etotal =928.081    grad(E)=101.966    E(BOND)=308.998    E(ANGL)=412.050    |
 | E(IMPR)=139.476    E(VDW )=15.575     E(CDIH)=36.081     E(NOE )=15.901     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1716.508        E(kin)=812.191       temperature=1012.920   |
 | Etotal =904.317    grad(E)=97.982     E(BOND)=270.908    E(ANGL)=443.419    |
 | E(IMPR)=117.911    E(VDW )=15.708     E(CDIH)=36.199     E(NOE )=20.172     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1705.118        E(kin)=796.659       temperature=993.549    |
 | Etotal =908.459    grad(E)=103.723    E(BOND)=271.536    E(ANGL)=462.011    |
 | E(IMPR)=111.278    E(VDW )=14.637     E(CDIH)=30.227     E(NOE )=18.770     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1710.601        E(kin)=796.941       temperature=993.901    |
 | Etotal =913.660    grad(E)=104.498    E(BOND)=280.794    E(ANGL)=467.128    |
 | E(IMPR)=104.973    E(VDW )=14.637     E(CDIH)=26.887     E(NOE )=19.242     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1704.769        E(kin)=785.772       temperature=979.971    |
 | Etotal =918.997    grad(E)=101.427    E(BOND)=324.622    E(ANGL)=409.154    |
 | E(IMPR)=118.341    E(VDW )=15.479     E(CDIH)=26.914     E(NOE )=24.487     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1717.895        E(kin)=786.166       temperature=980.462    |
 | Etotal =931.729    grad(E)=102.478    E(BOND)=311.944    E(ANGL)=411.076    |
 | E(IMPR)=139.683    E(VDW )=16.089     E(CDIH)=30.400     E(NOE )=22.538     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1716.718        E(kin)=806.347       temperature=1005.632   |
 | Etotal =910.371    grad(E)=103.308    E(BOND)=276.628    E(ANGL)=446.421    |
 | E(IMPR)=126.637    E(VDW )=17.038     E(CDIH)=33.936     E(NOE )=9.711      |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1733.383        E(kin)=818.682       temperature=1021.015   |
 | Etotal =914.701    grad(E)=102.510    E(BOND)=279.119    E(ANGL)=436.921    |
 | E(IMPR)=134.923    E(VDW )=15.596     E(CDIH)=32.571     E(NOE )=15.571     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1724.163        E(kin)=784.551       temperature=978.449    |
 | Etotal =939.611    grad(E)=100.525    E(BOND)=318.050    E(ANGL)=439.904    |
 | E(IMPR)=117.855    E(VDW )=16.504     E(CDIH)=33.931     E(NOE )=13.368     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1724.051        E(kin)=831.917       temperature=1037.521   |
 | Etotal =892.134    grad(E)=101.959    E(BOND)=278.344    E(ANGL)=429.248    |
 | E(IMPR)=116.209    E(VDW )=16.298     E(CDIH)=31.939     E(NOE )=20.095     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1735.959        E(kin)=785.768       temperature=979.967    |
 | Etotal =950.191    grad(E)=103.505    E(BOND)=263.341    E(ANGL)=474.402    |
 | E(IMPR)=150.775    E(VDW )=15.461     E(CDIH)=29.288     E(NOE )=16.924     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1726.463        E(kin)=811.632       temperature=1012.222   |
 | Etotal =914.832    grad(E)=108.063    E(BOND)=309.352    E(ANGL)=407.593    |
 | E(IMPR)=135.353    E(VDW )=14.539     E(CDIH)=29.599     E(NOE )=18.395     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1717.208        E(kin)=731.576       temperature=912.381    |
 | Etotal =985.632    grad(E)=105.199    E(BOND)=333.172    E(ANGL)=448.467    |
 | E(IMPR)=142.348    E(VDW )=14.422     E(CDIH)=29.179     E(NOE )=18.043     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1734.321        E(kin)=811.768       temperature=1012.392   |
 | Etotal =922.554    grad(E)=100.446    E(BOND)=284.013    E(ANGL)=430.221    |
 | E(IMPR)=129.449    E(VDW )=13.801     E(CDIH)=26.425     E(NOE )=38.645     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1720.909        E(kin)=828.776       temperature=1033.603   |
 | Etotal =892.134    grad(E)=102.037    E(BOND)=249.723    E(ANGL)=425.822    |
 | E(IMPR)=150.757    E(VDW )=13.796     E(CDIH)=27.907     E(NOE )=24.129     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1742.375        E(kin)=775.271       temperature=966.875    |
 | Etotal =967.104    grad(E)=106.243    E(BOND)=322.065    E(ANGL)=430.582    |
 | E(IMPR)=136.855    E(VDW )=15.230     E(CDIH)=45.897     E(NOE )=16.475     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1722.746        E(kin)=847.111       temperature=1056.470   |
 | Etotal =875.635    grad(E)=98.910     E(BOND)=294.294    E(ANGL)=383.573    |
 | E(IMPR)=129.570    E(VDW )=14.268     E(CDIH)=35.879     E(NOE )=18.052     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1734.031        E(kin)=837.733       temperature=1044.774   |
 | Etotal =896.298    grad(E)=100.201    E(BOND)=290.852    E(ANGL)=421.968    |
 | E(IMPR)=122.818    E(VDW )=12.707     E(CDIH)=28.192     E(NOE )=19.762     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1714.305        E(kin)=801.327       temperature=999.370    |
 | Etotal =912.978    grad(E)=100.667    E(BOND)=299.369    E(ANGL)=433.370    |
 | E(IMPR)=111.727    E(VDW )=14.050     E(CDIH)=34.054     E(NOE )=20.408     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1744.382        E(kin)=763.518       temperature=952.217    |
 | Etotal =980.864    grad(E)=105.520    E(BOND)=306.781    E(ANGL)=453.819    |
 | E(IMPR)=149.609    E(VDW )=13.887     E(CDIH)=37.636     E(NOE )=19.132     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1705.195        E(kin)=828.961       temperature=1033.834   |
 | Etotal =876.234    grad(E)=97.877     E(BOND)=281.723    E(ANGL)=410.518    |
 | E(IMPR)=119.556    E(VDW )=13.992     E(CDIH)=28.086     E(NOE )=22.360     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1700.198        E(kin)=826.719       temperature=1031.038   |
 | Etotal =873.479    grad(E)=96.625     E(BOND)=284.242    E(ANGL)=420.060    |
 | E(IMPR)=103.986    E(VDW )=13.837     E(CDIH)=18.105     E(NOE )=33.248     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1708.183        E(kin)=779.947       temperature=972.706    |
 | Etotal =928.236    grad(E)=100.628    E(BOND)=293.706    E(ANGL)=425.810    |
 | E(IMPR)=149.018    E(VDW )=15.572     E(CDIH)=26.418     E(NOE )=17.712     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1725.213        E(kin)=795.269       temperature=991.815    |
 | Etotal =929.945    grad(E)=98.623     E(BOND)=310.126    E(ANGL)=434.708    |
 | E(IMPR)=118.123    E(VDW )=15.282     E(CDIH)=35.646     E(NOE )=16.061     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1725.083        E(kin)=821.560       temperature=1024.604   |
 | Etotal =903.523    grad(E)=99.765     E(BOND)=303.104    E(ANGL)=405.405    |
 | E(IMPR)=133.289    E(VDW )=13.430     E(CDIH)=27.514     E(NOE )=20.781     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1737.676        E(kin)=785.009       temperature=979.020    |
 | Etotal =952.667    grad(E)=104.194    E(BOND)=288.713    E(ANGL)=470.226    |
 | E(IMPR)=128.038    E(VDW )=12.627     E(CDIH)=23.553     E(NOE )=29.511     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1714.045        E(kin)=825.832       temperature=1029.932   |
 | Etotal =888.213    grad(E)=99.442     E(BOND)=264.023    E(ANGL)=443.571    |
 | E(IMPR)=115.229    E(VDW )=13.684     E(CDIH)=33.016     E(NOE )=18.690     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1733.107        E(kin)=799.531       temperature=997.131    |
 | Etotal =933.576    grad(E)=104.506    E(BOND)=281.078    E(ANGL)=442.070    |
 | E(IMPR)=150.339    E(VDW )=14.479     E(CDIH)=29.936     E(NOE )=15.673     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1720.688        E(kin)=814.750       temperature=1016.111   |
 | Etotal =905.938    grad(E)=103.644    E(BOND)=305.282    E(ANGL)=409.986    |
 | E(IMPR)=120.892    E(VDW )=14.997     E(CDIH)=26.816     E(NOE )=27.965     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1709.031        E(kin)=799.333       temperature=996.884    |
 | Etotal =909.698    grad(E)=100.911    E(BOND)=322.191    E(ANGL)=404.916    |
 | E(IMPR)=115.795    E(VDW )=15.000     E(CDIH)=27.801     E(NOE )=23.995     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1723.138        E(kin)=796.034       temperature=992.770    |
 | Etotal =927.104    grad(E)=106.902    E(BOND)=281.324    E(ANGL)=441.607    |
 | E(IMPR)=139.040    E(VDW )=14.124     E(CDIH)=28.520     E(NOE )=22.489     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1716.033        E(kin)=835.021       temperature=1041.392   |
 | Etotal =881.012    grad(E)=100.862    E(BOND)=279.326    E(ANGL)=401.912    |
 | E(IMPR)=135.055    E(VDW )=14.026     E(CDIH)=32.253     E(NOE )=18.440     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1735.136        E(kin)=757.363       temperature=944.541    |
 | Etotal =977.773    grad(E)=109.535    E(BOND)=348.578    E(ANGL)=432.521    |
 | E(IMPR)=129.573    E(VDW )=14.210     E(CDIH)=36.372     E(NOE )=16.519     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1735.850        E(kin)=772.374       temperature=963.262    |
 | Etotal =963.476    grad(E)=101.853    E(BOND)=299.458    E(ANGL)=490.845    |
 | E(IMPR)=101.184    E(VDW )=14.228     E(CDIH)=40.834     E(NOE )=16.927     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1722.169        E(kin)=824.327       temperature=1028.055   |
 | Etotal =897.842    grad(E)=98.263     E(BOND)=284.587    E(ANGL)=415.652    |
 | E(IMPR)=123.292    E(VDW )=14.283     E(CDIH)=37.087     E(NOE )=22.941     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1731.990        E(kin)=813.405       temperature=1014.433   |
 | Etotal =918.585    grad(E)=103.210    E(BOND)=305.053    E(ANGL)=414.665    |
 | E(IMPR)=126.104    E(VDW )=14.446     E(CDIH)=36.298     E(NOE )=22.019     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1732.230        E(kin)=781.476       temperature=974.614    |
 | Etotal =950.754    grad(E)=107.066    E(BOND)=310.394    E(ANGL)=464.228    |
 | E(IMPR)=107.650    E(VDW )=13.827     E(CDIH)=30.037     E(NOE )=24.619     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1719.983        E(kin)=788.191       temperature=982.989    |
 | Etotal =931.792    grad(E)=103.850    E(BOND)=293.528    E(ANGL)=454.854    |
 | E(IMPR)=120.220    E(VDW )=14.780     E(CDIH)=28.890     E(NOE )=19.520     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1718.263        E(kin)=814.177       temperature=1015.397   |
 | Etotal =904.086    grad(E)=101.792    E(BOND)=308.047    E(ANGL)=417.428    |
 | E(IMPR)=116.115    E(VDW )=16.800     E(CDIH)=30.486     E(NOE )=15.210     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1720.736        E(kin)=820.827       temperature=1023.691   |
 | Etotal =899.909    grad(E)=99.478     E(BOND)=296.835    E(ANGL)=419.494    |
 | E(IMPR)=115.728    E(VDW )=16.678     E(CDIH)=31.460     E(NOE )=19.714     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1715.525        E(kin)=826.910       temperature=1031.277   |
 | Etotal =888.615    grad(E)=100.398    E(BOND)=319.091    E(ANGL)=383.661    |
 | E(IMPR)=121.465    E(VDW )=16.716     E(CDIH)=31.227     E(NOE )=16.455     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1706.506        E(kin)=812.675       temperature=1013.524   |
 | Etotal =893.831    grad(E)=99.138     E(BOND)=347.881    E(ANGL)=365.633    |
 | E(IMPR)=113.976    E(VDW )=16.006     E(CDIH)=34.571     E(NOE )=15.764     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1730.097        E(kin)=800.699       temperature=998.588    |
 | Etotal =929.397    grad(E)=105.981    E(BOND)=304.051    E(ANGL)=463.274    |
 | E(IMPR)=95.007     E(VDW )=15.811     E(CDIH)=31.451     E(NOE )=19.804     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1737.442        E(kin)=764.910       temperature=953.954    |
 | Etotal =972.532    grad(E)=107.553    E(BOND)=351.858    E(ANGL)=422.039    |
 | E(IMPR)=132.888    E(VDW )=15.406     E(CDIH)=32.077     E(NOE )=18.263     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1742.019        E(kin)=815.411       temperature=1016.936   |
 | Etotal =926.608    grad(E)=104.752    E(BOND)=297.410    E(ANGL)=431.889    |
 | E(IMPR)=126.817    E(VDW )=16.481     E(CDIH)=37.544     E(NOE )=16.467     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1738.583        E(kin)=815.566       temperature=1017.129   |
 | Etotal =923.017    grad(E)=103.458    E(BOND)=300.777    E(ANGL)=440.175    |
 | E(IMPR)=102.124    E(VDW )=16.775     E(CDIH)=31.749     E(NOE )=31.416     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1727.210        E(kin)=808.961       temperature=1008.892   |
 | Etotal =918.248    grad(E)=102.315    E(BOND)=277.676    E(ANGL)=426.304    |
 | E(IMPR)=145.175    E(VDW )=18.137     E(CDIH)=32.407     E(NOE )=18.549     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1731.531        E(kin)=827.715       temperature=1032.281   |
 | Etotal =903.816    grad(E)=102.781    E(BOND)=285.395    E(ANGL)=444.755    |
 | E(IMPR)=105.411    E(VDW )=16.235     E(CDIH)=35.346     E(NOE )=16.673     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1712.136        E(kin)=795.833       temperature=992.519    |
 | Etotal =916.303    grad(E)=101.234    E(BOND)=293.288    E(ANGL)=435.671    |
 | E(IMPR)=128.344    E(VDW )=15.580     E(CDIH)=29.836     E(NOE )=13.584     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1705.718        E(kin)=813.622       temperature=1014.704   |
 | Etotal =892.096    grad(E)=100.910    E(BOND)=330.860    E(ANGL)=359.475    |
 | E(IMPR)=133.053    E(VDW )=14.357     E(CDIH)=36.788     E(NOE )=17.563     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1741.346        E(kin)=773.738       temperature=964.963    |
 | Etotal =967.608    grad(E)=109.319    E(BOND)=310.069    E(ANGL)=455.977    |
 | E(IMPR)=135.524    E(VDW )=14.602     E(CDIH)=37.978     E(NOE )=13.459     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1723.200        E(kin)=820.289       temperature=1023.020   |
 | Etotal =902.911    grad(E)=103.653    E(BOND)=294.763    E(ANGL)=406.253    |
 | E(IMPR)=136.726    E(VDW )=14.896     E(CDIH)=34.486     E(NOE )=15.786     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1710.157        E(kin)=794.924       temperature=991.385    |
 | Etotal =915.233    grad(E)=96.752     E(BOND)=286.576    E(ANGL)=460.661    |
 | E(IMPR)=105.870    E(VDW )=15.116     E(CDIH)=31.233     E(NOE )=15.776     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1716.129        E(kin)=799.681       temperature=997.319    |
 | Etotal =916.447    grad(E)=103.420    E(BOND)=306.064    E(ANGL)=429.948    |
 | E(IMPR)=118.091    E(VDW )=16.113     E(CDIH)=26.305     E(NOE )=19.925     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1707.233        E(kin)=838.424       temperature=1045.636   |
 | Etotal =868.810    grad(E)=96.455     E(BOND)=280.626    E(ANGL)=423.218    |
 | E(IMPR)=100.712    E(VDW )=15.598     E(CDIH)=26.236     E(NOE )=22.419     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1703.623        E(kin)=798.967       temperature=996.428    |
 | Etotal =904.655    grad(E)=101.086    E(BOND)=282.048    E(ANGL)=443.735    |
 | E(IMPR)=119.344    E(VDW )=15.783     E(CDIH)=25.056     E(NOE )=18.689     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1717.429        E(kin)=816.830       temperature=1018.705   |
 | Etotal =900.599    grad(E)=105.746    E(BOND)=326.417    E(ANGL)=418.216    |
 | E(IMPR)=105.462    E(VDW )=15.158     E(CDIH)=22.724     E(NOE )=12.622     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1719.551        E(kin)=766.851       temperature=956.374    |
 | Etotal =952.700    grad(E)=106.990    E(BOND)=304.789    E(ANGL)=479.536    |
 | E(IMPR)=107.796    E(VDW )=15.453     E(CDIH)=31.480     E(NOE )=13.646     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1712.764        E(kin)=801.802       temperature=999.963    |
 | Etotal =910.962    grad(E)=97.651     E(BOND)=321.726    E(ANGL)=416.955    |
 | E(IMPR)=100.794    E(VDW )=16.905     E(CDIH)=40.872     E(NOE )=13.710     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1735.044        E(kin)=806.670       temperature=1006.034   |
 | Etotal =928.374    grad(E)=100.027    E(BOND)=344.918    E(ANGL)=393.907    |
 | E(IMPR)=110.241    E(VDW )=15.679     E(CDIH)=48.596     E(NOE )=15.033     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1740.237        E(kin)=801.006       temperature=998.971    |
 | Etotal =939.231    grad(E)=102.669    E(BOND)=357.026    E(ANGL)=397.961    |
 | E(IMPR)=111.959    E(VDW )=14.742     E(CDIH)=40.222     E(NOE )=17.320     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1707.994        E(kin)=808.708       temperature=1008.576   |
 | Etotal =899.286    grad(E)=99.720     E(BOND)=315.834    E(ANGL)=395.990    |
 | E(IMPR)=120.303    E(VDW )=14.671     E(CDIH)=32.484     E(NOE )=20.003     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1718.621        E(kin)=848.782       temperature=1058.554   |
 | Etotal =869.839    grad(E)=102.237    E(BOND)=339.820    E(ANGL)=379.002    |
 | E(IMPR)=89.941     E(VDW )=13.252     E(CDIH)=27.602     E(NOE )=20.223     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1723.733        E(kin)=825.717       temperature=1029.789   |
 | Etotal =898.016    grad(E)=102.122    E(BOND)=253.201    E(ANGL)=466.278    |
 | E(IMPR)=111.284    E(VDW )=13.600     E(CDIH)=29.243     E(NOE )=24.410     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1717.207        E(kin)=772.499       temperature=963.418    |
 | Etotal =944.708    grad(E)=103.385    E(BOND)=313.327    E(ANGL)=478.384    |
 | E(IMPR)=93.129     E(VDW )=14.416     E(CDIH)=26.314     E(NOE )=19.138     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1752.989        E(kin)=798.801       temperature=996.221    |
 | Etotal =954.188    grad(E)=110.292    E(BOND)=354.752    E(ANGL)=430.350    |
 | E(IMPR)=105.383    E(VDW )=14.419     E(CDIH)=24.943     E(NOE )=24.341     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1692.297        E(kin)=830.818       temperature=1036.150   |
 | Etotal =861.479    grad(E)=99.157     E(BOND)=322.371    E(ANGL)=379.232    |
 | E(IMPR)=100.890    E(VDW )=13.164     E(CDIH)=33.147     E(NOE )=12.674     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1726.684        E(kin)=809.021       temperature=1008.967   |
 | Etotal =917.662    grad(E)=100.015    E(BOND)=336.102    E(ANGL)=425.145    |
 | E(IMPR)=90.565     E(VDW )=13.152     E(CDIH)=30.337     E(NOE )=22.362     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1721.502        E(kin)=804.816       temperature=1003.722   |
 | Etotal =916.686    grad(E)=102.198    E(BOND)=301.521    E(ANGL)=451.400    |
 | E(IMPR)=99.534     E(VDW )=12.915     E(CDIH)=32.577     E(NOE )=18.738     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1729.993        E(kin)=821.286       temperature=1024.262   |
 | Etotal =908.707    grad(E)=101.461    E(BOND)=304.737    E(ANGL)=420.309    |
 | E(IMPR)=117.747    E(VDW )=14.673     E(CDIH)=35.843     E(NOE )=15.397     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1738.892        E(kin)=789.685       temperature=984.851    |
 | Etotal =949.208    grad(E)=103.792    E(BOND)=328.058    E(ANGL)=459.830    |
 | E(IMPR)=92.081     E(VDW )=13.634     E(CDIH)=34.250     E(NOE )=21.355     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1742.367        E(kin)=776.722       temperature=968.685    |
 | Etotal =965.645    grad(E)=107.989    E(BOND)=363.644    E(ANGL)=445.140    |
 | E(IMPR)=98.651     E(VDW )=13.550     E(CDIH)=29.791     E(NOE )=14.869     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1721.795        E(kin)=807.883       temperature=1007.547   |
 | Etotal =913.911    grad(E)=102.188    E(BOND)=286.779    E(ANGL)=461.946    |
 | E(IMPR)=104.059    E(VDW )=13.805     E(CDIH)=27.467     E(NOE )=19.855     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1701.226        E(kin)=810.900       temperature=1011.310   |
 | Etotal =890.326    grad(E)=101.458    E(BOND)=312.053    E(ANGL)=419.004    |
 | E(IMPR)=100.348    E(VDW )=13.416     E(CDIH)=27.251     E(NOE )=18.254     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1691.637        E(kin)=803.519       temperature=1002.105   |
 | Etotal =888.117    grad(E)=101.616    E(BOND)=310.875    E(ANGL)=410.187    |
 | E(IMPR)=105.914    E(VDW )=13.843     E(CDIH)=26.526     E(NOE )=20.772     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1722.234        E(kin)=834.670       temperature=1040.955   |
 | Etotal =887.563    grad(E)=107.608    E(BOND)=286.845    E(ANGL)=417.823    |
 | E(IMPR)=121.757    E(VDW )=14.819     E(CDIH)=22.471     E(NOE )=23.848     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1727.071        E(kin)=824.706       temperature=1028.528   |
 | Etotal =902.365    grad(E)=101.005    E(BOND)=282.675    E(ANGL)=426.743    |
 | E(IMPR)=127.701    E(VDW )=15.535     E(CDIH)=24.314     E(NOE )=25.398     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1694.429        E(kin)=807.036       temperature=1006.490   |
 | Etotal =887.393    grad(E)=102.304    E(BOND)=301.849    E(ANGL)=425.631    |
 | E(IMPR)=107.689    E(VDW )=15.283     E(CDIH)=23.340     E(NOE )=13.600     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1703.337        E(kin)=832.954       temperature=1038.814   |
 | Etotal =870.384    grad(E)=97.983     E(BOND)=244.764    E(ANGL)=453.847    |
 | E(IMPR)=112.603    E(VDW )=15.509     E(CDIH)=28.964     E(NOE )=14.696     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1741.000        E(kin)=803.282       temperature=1001.808   |
 | Etotal =937.719    grad(E)=104.464    E(BOND)=280.607    E(ANGL)=491.474    |
 | E(IMPR)=93.317     E(VDW )=15.754     E(CDIH)=35.379     E(NOE )=21.188     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1744.157        E(kin)=784.504       temperature=978.389    |
 | Etotal =959.653    grad(E)=105.422    E(BOND)=322.321    E(ANGL)=462.709    |
 | E(IMPR)=108.083    E(VDW )=16.275     E(CDIH)=34.763     E(NOE )=15.503     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1733.072        E(kin)=774.423       temperature=965.818    |
 | Etotal =958.649    grad(E)=108.134    E(BOND)=340.405    E(ANGL)=437.534    |
 | E(IMPR)=119.271    E(VDW )=16.620     E(CDIH)=33.973     E(NOE )=10.845     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1718.853        E(kin)=814.194       temperature=1015.418   |
 | Etotal =904.659    grad(E)=102.907    E(BOND)=290.689    E(ANGL)=472.010    |
 | E(IMPR)=90.993     E(VDW )=15.929     E(CDIH)=24.288     E(NOE )=10.750     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1712.670        E(kin)=836.739       temperature=1043.534   |
 | Etotal =875.931    grad(E)=99.325     E(BOND)=280.752    E(ANGL)=417.194    |
 | E(IMPR)=106.395    E(VDW )=18.499     E(CDIH)=24.836     E(NOE )=28.256     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1736.850        E(kin)=752.518       temperature=938.499    |
 | Etotal =984.332    grad(E)=108.854    E(BOND)=320.852    E(ANGL)=467.786    |
 | E(IMPR)=129.456    E(VDW )=19.379     E(CDIH)=25.093     E(NOE )=21.766     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1717.614        E(kin)=781.151       temperature=974.208    |
 | Etotal =936.463    grad(E)=108.352    E(BOND)=353.668    E(ANGL)=411.331    |
 | E(IMPR)=113.716    E(VDW )=19.192     E(CDIH)=26.261     E(NOE )=12.296     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1713.207        E(kin)=837.212       temperature=1044.125   |
 | Etotal =875.995    grad(E)=105.838    E(BOND)=308.559    E(ANGL)=406.716    |
 | E(IMPR)=99.591     E(VDW )=19.135     E(CDIH)=30.536     E(NOE )=11.460     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1749.006        E(kin)=757.244       temperature=944.393    |
 | Etotal =991.762    grad(E)=108.450    E(BOND)=300.727    E(ANGL)=481.408    |
 | E(IMPR)=137.481    E(VDW )=20.000     E(CDIH)=37.062     E(NOE )=15.083     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1745.694        E(kin)=774.000       temperature=965.290    |
 | Etotal =971.694    grad(E)=104.625    E(BOND)=327.703    E(ANGL)=460.880    |
 | E(IMPR)=108.672    E(VDW )=20.902     E(CDIH)=38.698     E(NOE )=14.839     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1746.726        E(kin)=783.551       temperature=977.202    |
 | Etotal =963.175    grad(E)=102.779    E(BOND)=315.211    E(ANGL)=452.835    |
 | E(IMPR)=121.007    E(VDW )=21.990     E(CDIH)=34.480     E(NOE )=17.653     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1743.925        E(kin)=850.069       temperature=1060.160   |
 | Etotal =893.856    grad(E)=97.863     E(BOND)=265.401    E(ANGL)=434.156    |
 | E(IMPR)=117.321    E(VDW )=22.724     E(CDIH)=31.462     E(NOE )=22.792     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1748.036        E(kin)=819.516       temperature=1022.055   |
 | Etotal =928.520    grad(E)=102.236    E(BOND)=362.469    E(ANGL)=410.520    |
 | E(IMPR)=82.398     E(VDW )=21.412     E(CDIH)=30.379     E(NOE )=21.342     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1736.287        E(kin)=835.568       temperature=1042.075   |
 | Etotal =900.718    grad(E)=96.682     E(BOND)=291.825    E(ANGL)=433.708    |
 | E(IMPR)=102.817    E(VDW )=22.103     E(CDIH)=34.497     E(NOE )=15.769     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1726.584        E(kin)=824.415       temperature=1028.165   |
 | Etotal =902.169    grad(E)=102.061    E(BOND)=287.533    E(ANGL)=421.631    |
 | E(IMPR)=117.464    E(VDW )=19.972     E(CDIH)=29.931     E(NOE )=25.638     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1735.753        E(kin)=780.329       temperature=973.183    |
 | Etotal =955.424    grad(E)=102.968    E(BOND)=298.345    E(ANGL)=453.384    |
 | E(IMPR)=128.678    E(VDW )=19.872     E(CDIH)=33.085     E(NOE )=22.061     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1735.502        E(kin)=764.125       temperature=952.974    |
 | Etotal =971.377    grad(E)=103.090    E(BOND)=312.497    E(ANGL)=480.999    |
 | E(IMPR)=112.703    E(VDW )=18.546     E(CDIH)=33.784     E(NOE )=12.849     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1725.397        E(kin)=810.267       temperature=1010.520   |
 | Etotal =915.130    grad(E)=101.967    E(BOND)=281.248    E(ANGL)=471.518    |
 | E(IMPR)=98.138     E(VDW )=18.008     E(CDIH)=31.712     E(NOE )=14.505     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1759.776        E(kin)=807.523       temperature=1007.097   |
 | Etotal =952.253    grad(E)=103.346    E(BOND)=308.427    E(ANGL)=453.988    |
 | E(IMPR)=111.720    E(VDW )=17.329     E(CDIH)=30.788     E(NOE )=30.001     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1722.390        E(kin)=833.689       temperature=1039.731   |
 | Etotal =888.701    grad(E)=101.150    E(BOND)=305.517    E(ANGL)=428.938    |
 | E(IMPR)=96.384     E(VDW )=17.835     E(CDIH)=30.026     E(NOE )=10.001     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1723.008        E(kin)=841.121       temperature=1049.000   |
 | Etotal =881.887    grad(E)=99.217     E(BOND)=333.618    E(ANGL)=369.853    |
 | E(IMPR)=119.773    E(VDW )=17.293     E(CDIH)=30.347     E(NOE )=11.003     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1729.099        E(kin)=770.422       temperature=960.828    |
 | Etotal =958.677    grad(E)=101.425    E(BOND)=310.724    E(ANGL)=448.156    |
 | E(IMPR)=131.330    E(VDW )=15.972     E(CDIH)=22.834     E(NOE )=29.659     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1733.920        E(kin)=806.809       temperature=1006.207   |
 | Etotal =927.112    grad(E)=101.370    E(BOND)=315.126    E(ANGL)=422.815    |
 | E(IMPR)=124.671    E(VDW )=15.622     E(CDIH)=30.222     E(NOE )=18.656     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1738.217        E(kin)=818.602       temperature=1020.915   |
 | Etotal =919.615    grad(E)=105.226    E(BOND)=314.882    E(ANGL)=422.347    |
 | E(IMPR)=120.493    E(VDW )=14.591     E(CDIH)=28.817     E(NOE )=18.484     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1757.305        E(kin)=819.815       temperature=1022.427   |
 | Etotal =937.491    grad(E)=108.053    E(BOND)=305.370    E(ANGL)=430.322    |
 | E(IMPR)=139.167    E(VDW )=14.911     E(CDIH)=28.665     E(NOE )=19.055     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1718.319        E(kin)=794.513       temperature=990.872    |
 | Etotal =923.806    grad(E)=106.290    E(BOND)=284.772    E(ANGL)=427.199    |
 | E(IMPR)=152.633    E(VDW )=13.280     E(CDIH)=28.639     E(NOE )=17.285     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1720.980        E(kin)=841.099       temperature=1048.972   |
 | Etotal =879.881    grad(E)=100.389    E(BOND)=290.512    E(ANGL)=407.235    |
 | E(IMPR)=107.534    E(VDW )=12.576     E(CDIH)=24.012     E(NOE )=38.012     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1731.289        E(kin)=780.238       temperature=973.069    |
 | Etotal =951.051    grad(E)=106.545    E(BOND)=304.732    E(ANGL)=453.704    |
 | E(IMPR)=132.145    E(VDW )=12.880     E(CDIH)=23.496     E(NOE )=24.095     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1738.442        E(kin)=794.747       temperature=991.165    |
 | Etotal =943.695    grad(E)=108.964    E(BOND)=325.970    E(ANGL)=409.233    |
 | E(IMPR)=132.265    E(VDW )=13.209     E(CDIH)=30.096     E(NOE )=32.922     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1740.978        E(kin)=806.581       temperature=1005.923   |
 | Etotal =934.398    grad(E)=102.177    E(BOND)=308.256    E(ANGL)=462.790    |
 | E(IMPR)=92.472     E(VDW )=14.134     E(CDIH)=32.420     E(NOE )=24.325     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1712.121        E(kin)=776.269       temperature=968.120    |
 | Etotal =935.852    grad(E)=102.951    E(BOND)=330.965    E(ANGL)=422.512    |
 | E(IMPR)=107.683    E(VDW )=14.746     E(CDIH)=39.155     E(NOE )=20.791     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1762.034        E(kin)=825.022       temperature=1028.921   |
 | Etotal =937.012    grad(E)=103.877    E(BOND)=287.077    E(ANGL)=479.559    |
 | E(IMPR)=101.335    E(VDW )=15.588     E(CDIH)=40.513     E(NOE )=12.940     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1725.992        E(kin)=805.132       temperature=1004.116   |
 | Etotal =920.860    grad(E)=96.247     E(BOND)=303.565    E(ANGL)=439.269    |
 | E(IMPR)=102.702    E(VDW )=16.120     E(CDIH)=33.063     E(NOE )=26.142     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1726.113        E(kin)=771.337       temperature=961.969    |
 | Etotal =954.776    grad(E)=102.446    E(BOND)=336.438    E(ANGL)=464.921    |
 | E(IMPR)=95.749     E(VDW )=16.032     E(CDIH)=30.284     E(NOE )=11.352     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1744.137        E(kin)=841.550       temperature=1049.534   |
 | Etotal =902.587    grad(E)=103.764    E(BOND)=302.722    E(ANGL)=428.638    |
 | E(IMPR)=104.709    E(VDW )=17.619     E(CDIH)=28.175     E(NOE )=20.725     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1731.864        E(kin)=840.038       temperature=1047.649   |
 | Etotal =891.825    grad(E)=98.912     E(BOND)=273.543    E(ANGL)=434.431    |
 | E(IMPR)=117.065    E(VDW )=17.572     E(CDIH)=28.207     E(NOE )=21.007     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1723.903        E(kin)=821.637       temperature=1024.701   |
 | Etotal =902.266    grad(E)=97.834     E(BOND)=303.171    E(ANGL)=415.671    |
 | E(IMPR)=118.800    E(VDW )=15.893     E(CDIH)=28.190     E(NOE )=20.542     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1716.675        E(kin)=823.202       temperature=1026.652   |
 | Etotal =893.473    grad(E)=98.128     E(BOND)=313.675    E(ANGL)=420.349    |
 | E(IMPR)=103.378    E(VDW )=16.781     E(CDIH)=23.754     E(NOE )=15.535     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1690.862        E(kin)=819.431       temperature=1021.949   |
 | Etotal =871.431    grad(E)=101.235    E(BOND)=247.152    E(ANGL)=414.936    |
 | E(IMPR)=139.722    E(VDW )=17.424     E(CDIH)=35.150     E(NOE )=17.047     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1731.553        E(kin)=872.031       temperature=1087.549   |
 | Etotal =859.522    grad(E)=97.070     E(BOND)=262.764    E(ANGL)=413.237    |
 | E(IMPR)=116.107    E(VDW )=17.929     E(CDIH)=40.680     E(NOE )=8.805      |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1746.910        E(kin)=787.348       temperature=981.937    |
 | Etotal =959.561    grad(E)=101.983    E(BOND)=299.780    E(ANGL)=475.713    |
 | E(IMPR)=115.233    E(VDW )=16.350     E(CDIH)=34.630     E(NOE )=17.855     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1708.140        E(kin)=846.300       temperature=1055.459   |
 | Etotal =861.840    grad(E)=98.333     E(BOND)=303.592    E(ANGL)=384.641    |
 | E(IMPR)=108.363    E(VDW )=16.095     E(CDIH)=30.239     E(NOE )=18.910     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1726.074        E(kin)=783.663       temperature=977.342    |
 | Etotal =942.410    grad(E)=103.707    E(BOND)=325.464    E(ANGL)=434.539    |
 | E(IMPR)=121.260    E(VDW )=16.178     E(CDIH)=24.701     E(NOE )=20.269     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1735.949        E(kin)=821.038       temperature=1023.953   |
 | Etotal =914.912    grad(E)=103.766    E(BOND)=332.059    E(ANGL)=403.778    |
 | E(IMPR)=116.539    E(VDW )=16.403     E(CDIH)=25.780     E(NOE )=20.353     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1745.822        E(kin)=824.006       temperature=1027.654   |
 | Etotal =921.817    grad(E)=100.652    E(BOND)=309.185    E(ANGL)=417.143    |
 | E(IMPR)=120.998    E(VDW )=16.900     E(CDIH)=31.950     E(NOE )=25.640     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1715.368        E(kin)=814.360       temperature=1015.624   |
 | Etotal =901.008    grad(E)=97.869     E(BOND)=300.510    E(ANGL)=431.536    |
 | E(IMPR)=113.787    E(VDW )=16.013     E(CDIH)=30.767     E(NOE )=8.396      |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2955.487        E(kin)=766.691       temperature=956.174    |
 | Etotal =2188.796   grad(E)=120.533    E(BOND)=358.956    E(ANGL)=430.451    |
 | E(IMPR)=115.632    E(VDW )=9.899      E(CDIH)=1254.680   E(NOE )=19.178     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1458.733        E(kin)=776.884       temperature=968.887    |
 | Etotal =681.849    grad(E)=78.019     E(BOND)=181.309    E(ANGL)=313.276    |
 | E(IMPR)=92.161     E(VDW )=23.635     E(CDIH)=46.470     E(NOE )=24.999     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01988     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1467.429        E(kin)=776.884       temperature=968.887    |
 | Etotal =690.545    grad(E)=78.018     E(BOND)=181.309    E(ANGL)=313.276    |
 | E(IMPR)=92.161     E(VDW )=32.332     E(CDIH)=46.470     E(NOE )=24.999     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1548.314        E(kin)=747.826       temperature=932.647    |
 | Etotal =800.489    grad(E)=80.711     E(BOND)=183.355    E(ANGL)=390.688    |
 | E(IMPR)=90.398     E(VDW )=17.539     E(CDIH)=36.967     E(NOE )=81.542     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03627     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1554.408        E(kin)=747.826       temperature=932.647    |
 | Etotal =806.583    grad(E)=80.712     E(BOND)=183.355    E(ANGL)=390.688    |
 | E(IMPR)=90.398     E(VDW )=23.633     E(CDIH)=36.967     E(NOE )=81.542     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1412.166        E(kin)=663.173       temperature=827.073    |
 | Etotal =748.993    grad(E)=76.041     E(BOND)=185.369    E(ANGL)=318.944    |
 | E(IMPR)=93.369     E(VDW )=16.625     E(CDIH)=72.432     E(NOE )=62.254     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.973027     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1417.571        E(kin)=663.173       temperature=827.073    |
 | Etotal =754.398    grad(E)=76.040     E(BOND)=185.369    E(ANGL)=318.944    |
 | E(IMPR)=93.369     E(VDW )=22.030     E(CDIH)=72.432     E(NOE )=62.254     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1384.181        E(kin)=652.733       temperature=814.053    |
 | Etotal =731.447    grad(E)=75.375     E(BOND)=207.663    E(ANGL)=304.717    |
 | E(IMPR)=80.712     E(VDW )=27.623     E(CDIH)=37.377     E(NOE )=73.355     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01757     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1393.446        E(kin)=652.733       temperature=814.053    |
 | Etotal =740.713    grad(E)=75.382     E(BOND)=207.663    E(ANGL)=304.717    |
 | E(IMPR)=80.712     E(VDW )=36.888     E(CDIH)=37.377     E(NOE )=73.355     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1285.873        E(kin)=591.310       temperature=737.450    |
 | Etotal =694.562    grad(E)=76.111     E(BOND)=203.162    E(ANGL)=266.209    |
 | E(IMPR)=83.067     E(VDW )=39.180     E(CDIH)=53.647     E(NOE )=49.297     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983266     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1299.347        E(kin)=591.310       temperature=737.450    |
 | Etotal =708.037    grad(E)=76.115     E(BOND)=203.162    E(ANGL)=266.209    |
 | E(IMPR)=83.067     E(VDW )=52.655     E(CDIH)=53.647     E(NOE )=49.297     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1199.493        E(kin)=523.156       temperature=652.451    |
 | Etotal =676.337    grad(E)=75.028     E(BOND)=174.962    E(ANGL)=321.047    |
 | E(IMPR)=83.397     E(VDW )=26.391     E(CDIH)=19.653     E(NOE )=50.886     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.932073     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1207.473        E(kin)=523.156       temperature=652.451    |
 | Etotal =684.317    grad(E)=75.042     E(BOND)=174.962    E(ANGL)=321.047    |
 | E(IMPR)=83.397     E(VDW )=34.371     E(CDIH)=19.653     E(NOE )=50.886     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1120.663        E(kin)=514.290       temperature=641.394    |
 | Etotal =606.373    grad(E)=70.496     E(BOND)=172.570    E(ANGL)=253.356    |
 | E(IMPR)=70.137     E(VDW )=26.824     E(CDIH)=20.590     E(NOE )=62.896     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.986760     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1128.707        E(kin)=514.290       temperature=641.394    |
 | Etotal =614.417    grad(E)=70.501     E(BOND)=172.570    E(ANGL)=253.356    |
 | E(IMPR)=70.137     E(VDW )=34.868     E(CDIH)=20.590     E(NOE )=62.896     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1024.376        E(kin)=477.339       temperature=595.311    |
 | Etotal =547.037    grad(E)=69.354     E(BOND)=134.370    E(ANGL)=244.556    |
 | E(IMPR)=71.266     E(VDW )=24.040     E(CDIH)=37.094     E(NOE )=35.712     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992184     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1030.209        E(kin)=477.339       temperature=595.311    |
 | Etotal =552.870    grad(E)=69.372     E(BOND)=134.370    E(ANGL)=244.556    |
 | E(IMPR)=71.266     E(VDW )=29.873     E(CDIH)=37.094     E(NOE )=35.712     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=998.289         E(kin)=430.956       temperature=537.465    |
 | Etotal =567.333    grad(E)=69.158     E(BOND)=163.051    E(ANGL)=229.562    |
 | E(IMPR)=55.477     E(VDW )=26.365     E(CDIH)=16.505     E(NOE )=76.372     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977209     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1004.704        E(kin)=430.956       temperature=537.465    |
 | Etotal =573.748    grad(E)=69.157     E(BOND)=163.051    E(ANGL)=229.562    |
 | E(IMPR)=55.477     E(VDW )=32.780     E(CDIH)=16.505     E(NOE )=76.372     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=906.865         E(kin)=405.242       temperature=505.395    |
 | Etotal =501.623    grad(E)=67.007     E(BOND)=118.793    E(ANGL)=228.984    |
 | E(IMPR)=49.202     E(VDW )=30.629     E(CDIH)=17.265     E(NOE )=56.749     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01079     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=913.676         E(kin)=405.242       temperature=505.395    |
 | Etotal =508.434    grad(E)=67.014     E(BOND)=118.793    E(ANGL)=228.984    |
 | E(IMPR)=49.202     E(VDW )=37.440     E(CDIH)=17.265     E(NOE )=56.749     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=837.606         E(kin)=359.625       temperature=448.505    |
 | Etotal =477.981    grad(E)=65.938     E(BOND)=129.207    E(ANGL)=191.311    |
 | E(IMPR)=54.095     E(VDW )=27.880     E(CDIH)=23.608     E(NOE )=51.880     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996677     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=843.356         E(kin)=359.625       temperature=448.505    |
 | Etotal =483.731    grad(E)=65.940     E(BOND)=129.207    E(ANGL)=191.311    |
 | E(IMPR)=54.095     E(VDW )=33.629     E(CDIH)=23.608     E(NOE )=51.880     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=775.158         E(kin)=300.104       temperature=374.273    |
 | Etotal =475.054    grad(E)=64.112     E(BOND)=126.817    E(ANGL)=204.024    |
 | E(IMPR)=46.131     E(VDW )=32.403     E(CDIH)=22.376     E(NOE )=43.303     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.935684     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=782.102         E(kin)=300.104       temperature=374.273    |
 | Etotal =481.998    grad(E)=64.153     E(BOND)=126.817    E(ANGL)=204.024    |
 | E(IMPR)=46.131     E(VDW )=39.346     E(CDIH)=22.376     E(NOE )=43.303     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=690.671         E(kin)=266.981       temperature=332.964    |
 | Etotal =423.690    grad(E)=59.229     E(BOND)=100.570    E(ANGL)=180.913    |
 | E(IMPR)=42.472     E(VDW )=24.031     E(CDIH)=15.560     E(NOE )=60.145     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.951325     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=693.514         E(kin)=266.981       temperature=332.964    |
 | Etotal =426.533    grad(E)=59.281     E(BOND)=100.570    E(ANGL)=180.913    |
 | E(IMPR)=42.472     E(VDW )=26.875     E(CDIH)=15.560     E(NOE )=60.145     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=595.169         E(kin)=239.099       temperature=298.191    |
 | Etotal =356.070    grad(E)=55.634     E(BOND)=86.690     E(ANGL)=147.333    |
 | E(IMPR)=40.019     E(VDW )=20.391     E(CDIH)=17.764     E(NOE )=43.873     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.993969     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=596.453         E(kin)=239.099       temperature=298.191    |
 | Etotal =357.355    grad(E)=55.636     E(BOND)=86.690     E(ANGL)=147.333    |
 | E(IMPR)=40.019     E(VDW )=21.675     E(CDIH)=17.764     E(NOE )=43.873     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=504.727         E(kin)=210.676       temperature=262.743    |
 | Etotal =294.051    grad(E)=45.578     E(BOND)=67.198     E(ANGL)=112.622    |
 | E(IMPR)=28.765     E(VDW )=14.380     E(CDIH)=7.861      E(NOE )=63.225     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05097     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=504.006         E(kin)=210.676       temperature=262.743    |
 | Etotal =293.331    grad(E)=45.583     E(BOND)=67.198     E(ANGL)=112.622    |
 | E(IMPR)=28.765     E(VDW )=13.660     E(CDIH)=7.861      E(NOE )=63.225     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=433.270         E(kin)=160.261       temperature=199.868    |
 | Etotal =273.010    grad(E)=45.843     E(BOND)=71.356     E(ANGL)=101.156    |
 | E(IMPR)=26.627     E(VDW )=10.345     E(CDIH)=12.472     E(NOE )=51.052     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999340     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=432.882         E(kin)=160.261       temperature=199.868    |
 | Etotal =272.622    grad(E)=45.833     E(BOND)=71.356     E(ANGL)=101.156    |
 | E(IMPR)=26.627     E(VDW )=9.957      E(CDIH)=12.472     E(NOE )=51.052     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=339.645         E(kin)=121.569       temperature=151.614    |
 | Etotal =218.076    grad(E)=36.407     E(BOND)=47.657     E(ANGL)=71.205     |
 | E(IMPR)=17.767     E(VDW )=8.530      E(CDIH)=10.485     E(NOE )=62.431     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01076     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=337.631         E(kin)=121.569       temperature=151.614    |
 | Etotal =216.063    grad(E)=36.378     E(BOND)=47.657     E(ANGL)=71.205     |
 | E(IMPR)=17.767     E(VDW )=6.517      E(CDIH)=10.485     E(NOE )=62.431     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=260.269         E(kin)=81.253        temperature=101.334    |
 | Etotal =179.016    grad(E)=32.010     E(BOND)=37.562     E(ANGL)=55.183     |
 | E(IMPR)=12.711     E(VDW )=3.177      E(CDIH)=10.420     E(NOE )=59.964     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01334     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =129.240    grad(E)=3.286      E(BOND)=5.552      E(ANGL)=24.187     |
 | E(IMPR)=4.157      E(VDW )=26.817     E(CDIH)=11.300     E(NOE )=57.227     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =123.417    grad(E)=1.952      E(BOND)=4.656      E(ANGL)=22.350     |
 | E(IMPR)=3.909      E(VDW )=23.952     E(CDIH)=12.027     E(NOE )=56.523     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=    0.0000 -----------------------
 | Etotal =121.333    grad(E)=1.386      E(BOND)=4.464      E(ANGL)=22.326     |
 | E(IMPR)=3.460      E(VDW )=22.161     E(CDIH)=11.602     E(NOE )=57.321     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0002 -----------------------
 | Etotal =120.002    grad(E)=0.914      E(BOND)=4.278      E(ANGL)=21.856     |
 | E(IMPR)=3.202      E(VDW )=20.748     E(CDIH)=11.318     E(NOE )=58.600     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=   -0.0000 -----------------------
 | Etotal =119.039    grad(E)=1.178      E(BOND)=4.314      E(ANGL)=20.755     |
 | E(IMPR)=3.050      E(VDW )=20.565     E(CDIH)=11.172     E(NOE )=59.183     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0001 -----------------------
 | Etotal =118.060    grad(E)=0.918      E(BOND)=4.322      E(ANGL)=20.730     |
 | E(IMPR)=3.023      E(VDW )=19.945     E(CDIH)=10.929     E(NOE )=59.111     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =117.091    grad(E)=1.199      E(BOND)=4.095      E(ANGL)=20.379     |
 | E(IMPR)=3.029      E(VDW )=19.337     E(CDIH)=10.899     E(NOE )=59.351     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.381    grad(E)=0.739      E(BOND)=4.084      E(ANGL)=20.051     |
 | E(IMPR)=2.939      E(VDW )=18.904     E(CDIH)=11.368     E(NOE )=59.035     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.990    grad(E)=0.682      E(BOND)=3.953      E(ANGL)=19.943     |
 | E(IMPR)=3.039      E(VDW )=18.631     E(CDIH)=11.627     E(NOE )=58.796     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.688    grad(E)=0.530      E(BOND)=4.048      E(ANGL)=19.839     |
 | E(IMPR)=3.035      E(VDW )=18.600     E(CDIH)=11.781     E(NOE )=58.387     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.413    grad(E)=0.677      E(BOND)=4.067      E(ANGL)=19.833     |
 | E(IMPR)=3.036      E(VDW )=18.637     E(CDIH)=11.807     E(NOE )=58.033     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =114.959    grad(E)=0.691      E(BOND)=3.984      E(ANGL)=19.948     |
 | E(IMPR)=3.128      E(VDW )=18.455     E(CDIH)=11.801     E(NOE )=57.643     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.365    grad(E)=0.841      E(BOND)=3.852      E(ANGL)=19.929     |
 | E(IMPR)=3.021      E(VDW )=18.461     E(CDIH)=11.681     E(NOE )=57.422     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.864    grad(E)=0.618      E(BOND)=3.621      E(ANGL)=20.422     |
 | E(IMPR)=3.101      E(VDW )=18.258     E(CDIH)=11.637     E(NOE )=56.825     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.551    grad(E)=0.519      E(BOND)=3.769      E(ANGL)=20.598     |
 | E(IMPR)=3.067      E(VDW )=17.951     E(CDIH)=11.737     E(NOE )=56.429     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.299    grad(E)=0.523      E(BOND)=3.834      E(ANGL)=20.518     |
 | E(IMPR)=3.053      E(VDW )=17.808     E(CDIH)=12.047     E(NOE )=56.039     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.990    grad(E)=0.558      E(BOND)=3.893      E(ANGL)=20.477     |
 | E(IMPR)=3.009      E(VDW )=17.438     E(CDIH)=12.246     E(NOE )=55.926     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.707    grad(E)=0.559      E(BOND)=3.902      E(ANGL)=20.165     |
 | E(IMPR)=3.100      E(VDW )=17.388     E(CDIH)=12.373     E(NOE )=55.779     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0001 -----------------------
 | Etotal =112.547    grad(E)=0.370      E(BOND)=3.899      E(ANGL)=20.145     |
 | E(IMPR)=3.057      E(VDW )=17.362     E(CDIH)=12.271     E(NOE )=55.814     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.441    grad(E)=0.312      E(BOND)=3.922      E(ANGL)=20.231     |
 | E(IMPR)=3.037      E(VDW )=17.192     E(CDIH)=12.223     E(NOE )=55.837     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.362    grad(E)=0.319      E(BOND)=3.923      E(ANGL)=20.217     |
 | E(IMPR)=3.007      E(VDW )=17.107     E(CDIH)=12.306     E(NOE )=55.804     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.283    grad(E)=0.353      E(BOND)=3.893      E(ANGL)=20.233     |
 | E(IMPR)=3.028      E(VDW )=17.179     E(CDIH)=12.328     E(NOE )=55.623     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.154    grad(E)=0.428      E(BOND)=3.857      E(ANGL)=20.189     |
 | E(IMPR)=3.008      E(VDW )=17.220     E(CDIH)=12.372     E(NOE )=55.508     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0003 -----------------------
 | Etotal =112.008    grad(E)=0.508      E(BOND)=3.745      E(ANGL)=20.099     |
 | E(IMPR)=3.088      E(VDW )=17.287     E(CDIH)=12.301     E(NOE )=55.489     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.895    grad(E)=0.405      E(BOND)=3.860      E(ANGL)=20.168     |
 | E(IMPR)=3.051      E(VDW )=17.195     E(CDIH)=12.369     E(NOE )=55.252     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.791    grad(E)=0.231      E(BOND)=3.817      E(ANGL)=20.283     |
 | E(IMPR)=3.091      E(VDW )=17.280     E(CDIH)=12.542     E(NOE )=54.779     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.737    grad(E)=0.283      E(BOND)=3.808      E(ANGL)=20.321     |
 | E(IMPR)=3.024      E(VDW )=17.240     E(CDIH)=12.616     E(NOE )=54.728     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.637    grad(E)=0.224      E(BOND)=3.817      E(ANGL)=20.275     |
 | E(IMPR)=3.012      E(VDW )=17.226     E(CDIH)=12.652     E(NOE )=54.655     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.578    grad(E)=0.282      E(BOND)=3.783      E(ANGL)=20.239     |
 | E(IMPR)=3.035      E(VDW )=17.227     E(CDIH)=12.686     E(NOE )=54.608     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.504    grad(E)=0.364      E(BOND)=3.821      E(ANGL)=20.297     |
 | E(IMPR)=3.034      E(VDW )=17.124     E(CDIH)=12.632     E(NOE )=54.596     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.436    grad(E)=0.265      E(BOND)=3.795      E(ANGL)=20.291     |
 | E(IMPR)=2.977      E(VDW )=17.119     E(CDIH)=12.657     E(NOE )=54.597     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.383    grad(E)=0.250      E(BOND)=3.717      E(ANGL)=20.179     |
 | E(IMPR)=2.951      E(VDW )=17.139     E(CDIH)=12.704     E(NOE )=54.692     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.337    grad(E)=0.224      E(BOND)=3.701      E(ANGL)=20.114     |
 | E(IMPR)=2.949      E(VDW )=17.053     E(CDIH)=12.667     E(NOE )=54.853     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.301    grad(E)=0.139      E(BOND)=3.704      E(ANGL)=20.073     |
 | E(IMPR)=2.950      E(VDW )=17.063     E(CDIH)=12.587     E(NOE )=54.924     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.260    grad(E)=0.195      E(BOND)=3.717      E(ANGL)=20.109     |
 | E(IMPR)=2.943      E(VDW )=16.977     E(CDIH)=12.569     E(NOE )=54.945     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.231    grad(E)=0.160      E(BOND)=3.695      E(ANGL)=20.092     |
 | E(IMPR)=2.961      E(VDW )=16.954     E(CDIH)=12.569     E(NOE )=54.961     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.181    grad(E)=0.269      E(BOND)=3.675      E(ANGL)=20.088     |
 | E(IMPR)=2.959      E(VDW )=16.933     E(CDIH)=12.671     E(NOE )=54.856     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.090    grad(E)=0.397      E(BOND)=3.710      E(ANGL)=20.200     |
 | E(IMPR)=2.988      E(VDW )=16.871     E(CDIH)=12.685     E(NOE )=54.635     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0001 -----------------------
 | Etotal =110.972    grad(E)=0.335      E(BOND)=3.757      E(ANGL)=20.294     |
 | E(IMPR)=3.004      E(VDW )=16.688     E(CDIH)=12.520     E(NOE )=54.709     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0001 -----------------------
 | Etotal =110.917    grad(E)=0.171      E(BOND)=3.687      E(ANGL)=20.206     |
 | E(IMPR)=3.027      E(VDW )=16.695     E(CDIH)=12.431     E(NOE )=54.872     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.059 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.059  E(NOE)=  40.451

 NOEPRI: RMS diff. =   0.082,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.082,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.815513E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.361  Energy=    0.014 C=    1.000 Equil=  -70.065 Delta=   -6.704
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.009  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.753
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.916
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.91580     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.368196E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.517
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.517169     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.373
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.372784     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_97.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_97.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    98.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  43651222.0    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.38187      0.06666      0.01095
         ang. mom. [amu A/ps]  :  11916.73272 -73721.41861-110638.59187
         kin. ener. [Kcal/mol] :      4.83443
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1555.157        E(kin)=775.628       temperature=967.321    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1948.214        E(kin)=786.537       temperature=980.925    |
 | Etotal =1161.677   grad(E)=62.328     E(BOND)=244.660    E(ANGL)=379.741    |
 | E(IMPR)=109.705    E(VDW )=11.607     E(CDIH)=139.114    E(NOE )=276.850    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1940.807        E(kin)=823.134       temperature=1026.567   |
 | Etotal =1117.673   grad(E)=60.986     E(BOND)=232.646    E(ANGL)=394.996    |
 | E(IMPR)=109.472    E(VDW )=12.572     E(CDIH)=98.676     E(NOE )=269.312    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1841.044        E(kin)=807.564       temperature=1007.149   |
 | Etotal =1033.480   grad(E)=57.742     E(BOND)=202.420    E(ANGL)=374.692    |
 | E(IMPR)=117.998    E(VDW )=12.619     E(CDIH)=101.571    E(NOE )=224.180    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1799.076        E(kin)=891.354       temperature=1111.647   |
 | Etotal =907.723    grad(E)=53.950     E(BOND)=177.362    E(ANGL)=328.637    |
 | E(IMPR)=81.454     E(VDW )=14.097     E(CDIH)=91.887     E(NOE )=214.285    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1744.765        E(kin)=802.691       temperature=1001.072   |
 | Etotal =942.074    grad(E)=56.771     E(BOND)=218.653    E(ANGL)=336.786    |
 | E(IMPR)=78.317     E(VDW )=17.520     E(CDIH)=90.223     E(NOE )=200.575    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1731.510        E(kin)=817.980       temperature=1020.139   |
 | Etotal =913.530    grad(E)=58.318     E(BOND)=211.569    E(ANGL)=365.784    |
 | E(IMPR)=95.424     E(VDW )=21.874     E(CDIH)=72.613     E(NOE )=146.266    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1676.421        E(kin)=817.557       temperature=1019.612   |
 | Etotal =858.864    grad(E)=56.526     E(BOND)=204.784    E(ANGL)=338.100    |
 | E(IMPR)=84.647     E(VDW )=21.857     E(CDIH)=84.050     E(NOE )=125.426    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1716.382        E(kin)=774.999       temperature=966.535    |
 | Etotal =941.383    grad(E)=57.215     E(BOND)=212.544    E(ANGL)=396.363    |
 | E(IMPR)=98.636     E(VDW )=20.136     E(CDIH)=91.218     E(NOE )=122.486    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1689.878        E(kin)=804.095       temperature=1002.823   |
 | Etotal =885.783    grad(E)=58.064     E(BOND)=198.612    E(ANGL)=388.229    |
 | E(IMPR)=76.112     E(VDW )=19.177     E(CDIH)=87.449     E(NOE )=116.204    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1631.912        E(kin)=811.954       temperature=1012.624   |
 | Etotal =819.959    grad(E)=55.844     E(BOND)=206.300    E(ANGL)=317.663    |
 | E(IMPR)=78.312     E(VDW )=17.083     E(CDIH)=90.719     E(NOE )=109.881    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1707.569        E(kin)=830.737       temperature=1036.049   |
 | Etotal =876.832    grad(E)=55.913     E(BOND)=195.078    E(ANGL)=354.035    |
 | E(IMPR)=91.947     E(VDW )=13.659     E(CDIH)=92.881     E(NOE )=129.232    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1701.232        E(kin)=775.299       temperature=966.910    |
 | Etotal =925.933    grad(E)=57.288     E(BOND)=227.146    E(ANGL)=384.841    |
 | E(IMPR)=105.105    E(VDW )=14.273     E(CDIH)=110.429    E(NOE )=84.139     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1689.787        E(kin)=814.649       temperature=1015.985   |
 | Etotal =875.137    grad(E)=60.207     E(BOND)=200.409    E(ANGL)=356.223    |
 | E(IMPR)=110.603    E(VDW )=12.151     E(CDIH)=108.107    E(NOE )=87.645     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1516.533        E(kin)=800.511       temperature=998.353    |
 | Etotal =716.022    grad(E)=55.773     E(BOND)=184.932    E(ANGL)=326.209    |
 | E(IMPR)=86.594     E(VDW )=13.315     E(CDIH)=45.793     E(NOE )=59.178     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1510.639        E(kin)=778.886       temperature=971.384    |
 | Etotal =731.753    grad(E)=53.872     E(BOND)=201.617    E(ANGL)=319.248    |
 | E(IMPR)=75.870     E(VDW )=14.676     E(CDIH)=66.764     E(NOE )=53.578     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1561.342        E(kin)=797.900       temperature=995.097    |
 | Etotal =763.441    grad(E)=58.395     E(BOND)=207.782    E(ANGL)=322.134    |
 | E(IMPR)=93.954     E(VDW )=17.674     E(CDIH)=96.644     E(NOE )=25.253     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1623.021        E(kin)=797.184       temperature=994.204    |
 | Etotal =825.837    grad(E)=60.190     E(BOND)=238.124    E(ANGL)=360.675    |
 | E(IMPR)=117.969    E(VDW )=20.196     E(CDIH)=74.500     E(NOE )=14.373     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1528.586        E(kin)=849.147       temperature=1059.009   |
 | Etotal =679.439    grad(E)=54.399     E(BOND)=197.186    E(ANGL)=295.345    |
 | E(IMPR)=84.750     E(VDW )=18.039     E(CDIH)=38.084     E(NOE )=46.035     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1513.821        E(kin)=803.572       temperature=1002.171   |
 | Etotal =710.249    grad(E)=54.238     E(BOND)=200.362    E(ANGL)=325.963    |
 | E(IMPR)=71.661     E(VDW )=13.955     E(CDIH)=38.205     E(NOE )=60.102     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1568.167        E(kin)=746.738       temperature=931.290    |
 | Etotal =821.429    grad(E)=59.872     E(BOND)=200.500    E(ANGL)=410.545    |
 | E(IMPR)=108.042    E(VDW )=14.396     E(CDIH)=43.744     E(NOE )=44.202     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1580.677        E(kin)=843.243       temperature=1051.646   |
 | Etotal =737.434    grad(E)=55.824     E(BOND)=189.978    E(ANGL)=334.399    |
 | E(IMPR)=102.922    E(VDW )=15.105     E(CDIH)=55.240     E(NOE )=39.791     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1519.007        E(kin)=773.366       temperature=964.500    |
 | Etotal =745.640    grad(E)=58.948     E(BOND)=224.454    E(ANGL)=346.370    |
 | E(IMPR)=86.743     E(VDW )=15.683     E(CDIH)=50.672     E(NOE )=21.718     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1498.864        E(kin)=822.250       temperature=1025.465   |
 | Etotal =676.614    grad(E)=55.368     E(BOND)=178.157    E(ANGL)=320.036    |
 | E(IMPR)=84.539     E(VDW )=18.403     E(CDIH)=55.447     E(NOE )=20.031     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1550.466        E(kin)=772.975       temperature=964.012    |
 | Etotal =777.490    grad(E)=58.868     E(BOND)=207.829    E(ANGL)=365.280    |
 | E(IMPR)=96.698     E(VDW )=19.956     E(CDIH)=57.077     E(NOE )=30.650     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1555.355        E(kin)=801.796       temperature=999.956    |
 | Etotal =753.559    grad(E)=55.999     E(BOND)=215.173    E(ANGL)=361.822    |
 | E(IMPR)=83.284     E(VDW )=18.740     E(CDIH)=47.787     E(NOE )=26.754     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1545.655        E(kin)=783.132       temperature=976.679    |
 | Etotal =762.524    grad(E)=58.234     E(BOND)=204.413    E(ANGL)=385.117    |
 | E(IMPR)=65.156     E(VDW )=20.475     E(CDIH)=62.208     E(NOE )=25.154     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1592.718        E(kin)=779.987       temperature=972.757    |
 | Etotal =812.731    grad(E)=59.141     E(BOND)=209.864    E(ANGL)=358.393    |
 | E(IMPR)=95.204     E(VDW )=26.057     E(CDIH)=66.936     E(NOE )=56.277     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1595.330        E(kin)=799.790       temperature=997.454    |
 | Etotal =795.540    grad(E)=60.707     E(BOND)=208.604    E(ANGL)=390.165    |
 | E(IMPR)=82.085     E(VDW )=30.414     E(CDIH)=50.188     E(NOE )=34.082     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1563.516        E(kin)=810.203       temperature=1010.440   |
 | Etotal =753.314    grad(E)=56.711     E(BOND)=215.369    E(ANGL)=335.942    |
 | E(IMPR)=85.666     E(VDW )=31.176     E(CDIH)=65.590     E(NOE )=19.572     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1608.364        E(kin)=782.576       temperature=975.985    |
 | Etotal =825.788    grad(E)=57.254     E(BOND)=215.432    E(ANGL)=389.770    |
 | E(IMPR)=92.907     E(VDW )=33.313     E(CDIH)=63.835     E(NOE )=30.531     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1565.562        E(kin)=779.361       temperature=971.976    |
 | Etotal =786.201    grad(E)=59.647     E(BOND)=227.655    E(ANGL)=333.856    |
 | E(IMPR)=107.093    E(VDW )=38.427     E(CDIH)=53.215     E(NOE )=25.955     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1626.521        E(kin)=789.526       temperature=984.654    |
 | Etotal =836.995    grad(E)=62.027     E(BOND)=246.891    E(ANGL)=410.390    |
 | E(IMPR)=82.939     E(VDW )=38.269     E(CDIH)=50.214     E(NOE )=8.291      |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1561.449        E(kin)=814.682       temperature=1016.026   |
 | Etotal =746.768    grad(E)=59.528     E(BOND)=213.674    E(ANGL)=335.031    |
 | E(IMPR)=100.591    E(VDW )=37.634     E(CDIH)=46.497     E(NOE )=13.340     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1603.300        E(kin)=814.422       temperature=1015.702   |
 | Etotal =788.877    grad(E)=60.535     E(BOND)=229.715    E(ANGL)=368.538    |
 | E(IMPR)=84.260     E(VDW )=38.636     E(CDIH)=44.726     E(NOE )=23.003     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1602.328        E(kin)=787.105       temperature=981.633    |
 | Etotal =815.223    grad(E)=61.114     E(BOND)=231.773    E(ANGL)=384.312    |
 | E(IMPR)=90.426     E(VDW )=37.503     E(CDIH)=52.854     E(NOE )=18.355     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1592.615        E(kin)=792.464       temperature=988.317    |
 | Etotal =800.151    grad(E)=58.135     E(BOND)=210.777    E(ANGL)=384.505    |
 | E(IMPR)=112.718    E(VDW )=36.883     E(CDIH)=43.516     E(NOE )=11.751     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1625.180        E(kin)=814.725       temperature=1016.079   |
 | Etotal =810.456    grad(E)=58.322     E(BOND)=217.248    E(ANGL)=396.224    |
 | E(IMPR)=101.382    E(VDW )=32.872     E(CDIH)=51.059     E(NOE )=11.671     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1595.813        E(kin)=842.257       temperature=1050.417   |
 | Etotal =753.556    grad(E)=58.251     E(BOND)=195.042    E(ANGL)=373.178    |
 | E(IMPR)=71.904     E(VDW )=28.012     E(CDIH)=54.865     E(NOE )=30.555     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1541.480        E(kin)=800.795       temperature=998.708    |
 | Etotal =740.684    grad(E)=58.061     E(BOND)=204.072    E(ANGL)=369.843    |
 | E(IMPR)=95.060     E(VDW )=20.775     E(CDIH)=32.807     E(NOE )=18.128     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1562.215        E(kin)=812.920       temperature=1013.829   |
 | Etotal =749.295    grad(E)=56.662     E(BOND)=215.216    E(ANGL)=359.947    |
 | E(IMPR)=88.921     E(VDW )=18.019     E(CDIH)=38.408     E(NOE )=28.784     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1571.133        E(kin)=750.992       temperature=936.596    |
 | Etotal =820.140    grad(E)=62.679     E(BOND)=262.962    E(ANGL)=382.269    |
 | E(IMPR)=71.755     E(VDW )=17.084     E(CDIH)=40.169     E(NOE )=45.901     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1644.829        E(kin)=794.372       temperature=990.697    |
 | Etotal =850.457    grad(E)=64.220     E(BOND)=279.599    E(ANGL)=391.321    |
 | E(IMPR)=92.405     E(VDW )=16.861     E(CDIH)=41.330     E(NOE )=28.941     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1581.847        E(kin)=796.861       temperature=993.802    |
 | Etotal =784.986    grad(E)=61.028     E(BOND)=268.774    E(ANGL)=352.406    |
 | E(IMPR)=83.067     E(VDW )=17.049     E(CDIH)=39.073     E(NOE )=24.616     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1621.644        E(kin)=808.758       temperature=1008.638   |
 | Etotal =812.886    grad(E)=62.294     E(BOND)=240.390    E(ANGL)=407.999    |
 | E(IMPR)=81.754     E(VDW )=17.027     E(CDIH)=36.492     E(NOE )=29.223     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1590.106        E(kin)=789.452       temperature=984.561    |
 | Etotal =800.654    grad(E)=61.868     E(BOND)=235.234    E(ANGL)=402.562    |
 | E(IMPR)=73.349     E(VDW )=18.188     E(CDIH)=52.780     E(NOE )=18.542     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1559.938        E(kin)=811.469       temperature=1012.019   |
 | Etotal =748.469    grad(E)=59.362     E(BOND)=207.206    E(ANGL)=369.066    |
 | E(IMPR)=88.773     E(VDW )=20.870     E(CDIH)=40.117     E(NOE )=22.437     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1592.665        E(kin)=798.512       temperature=995.860    |
 | Etotal =794.154    grad(E)=61.719     E(BOND)=224.379    E(ANGL)=392.896    |
 | E(IMPR)=84.317     E(VDW )=24.819     E(CDIH)=44.262     E(NOE )=23.480     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1620.999        E(kin)=810.929       temperature=1011.346   |
 | Etotal =810.070    grad(E)=59.480     E(BOND)=243.992    E(ANGL)=397.116    |
 | E(IMPR)=79.751     E(VDW )=27.752     E(CDIH)=36.135     E(NOE )=25.325     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1565.337        E(kin)=782.809       temperature=976.276    |
 | Etotal =782.528    grad(E)=61.743     E(BOND)=256.128    E(ANGL)=374.889    |
 | E(IMPR)=85.809     E(VDW )=28.363     E(CDIH)=28.388     E(NOE )=8.950      |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1559.557        E(kin)=810.707       temperature=1011.069   |
 | Etotal =748.849    grad(E)=60.488     E(BOND)=226.986    E(ANGL)=357.530    |
 | E(IMPR)=69.623     E(VDW )=27.894     E(CDIH)=37.107     E(NOE )=29.710     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1597.258        E(kin)=791.189       temperature=986.727    |
 | Etotal =806.069    grad(E)=61.163     E(BOND)=254.264    E(ANGL)=380.139    |
 | E(IMPR)=78.391     E(VDW )=27.391     E(CDIH)=39.573     E(NOE )=26.311     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1619.263        E(kin)=805.296       temperature=1004.320   |
 | Etotal =813.968    grad(E)=62.363     E(BOND)=242.574    E(ANGL)=423.083    |
 | E(IMPR)=67.500     E(VDW )=29.955     E(CDIH)=32.092     E(NOE )=18.763     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1588.935        E(kin)=806.245       temperature=1005.504   |
 | Etotal =782.689    grad(E)=61.079     E(BOND)=231.165    E(ANGL)=381.049    |
 | E(IMPR)=82.999     E(VDW )=30.670     E(CDIH)=39.084     E(NOE )=17.723     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1579.504        E(kin)=782.209       temperature=975.528    |
 | Etotal =797.295    grad(E)=60.574     E(BOND)=231.385    E(ANGL)=393.767    |
 | E(IMPR)=66.484     E(VDW )=31.634     E(CDIH)=46.892     E(NOE )=27.132     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1633.702        E(kin)=824.204       temperature=1027.902   |
 | Etotal =809.498    grad(E)=62.278     E(BOND)=253.895    E(ANGL)=368.789    |
 | E(IMPR)=90.919     E(VDW )=30.470     E(CDIH)=44.957     E(NOE )=20.468     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1631.712        E(kin)=795.183       temperature=991.709    |
 | Etotal =836.529    grad(E)=64.062     E(BOND)=290.166    E(ANGL)=360.446    |
 | E(IMPR)=90.658     E(VDW )=26.178     E(CDIH)=40.011     E(NOE )=29.071     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1612.406        E(kin)=809.320       temperature=1009.339   |
 | Etotal =803.085    grad(E)=62.399     E(BOND)=251.994    E(ANGL)=383.656    |
 | E(IMPR)=80.217     E(VDW )=21.054     E(CDIH)=41.463     E(NOE )=24.700     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1583.961        E(kin)=801.168       temperature=999.172    |
 | Etotal =782.793    grad(E)=59.202     E(BOND)=219.972    E(ANGL)=409.935    |
 | E(IMPR)=71.195     E(VDW )=16.915     E(CDIH)=50.111     E(NOE )=14.666     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1606.864        E(kin)=800.686       temperature=998.571    |
 | Etotal =806.178    grad(E)=67.312     E(BOND)=306.746    E(ANGL)=336.834    |
 | E(IMPR)=64.527     E(VDW )=14.704     E(CDIH)=61.903     E(NOE )=21.464     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1604.980        E(kin)=796.419       temperature=993.250    |
 | Etotal =808.560    grad(E)=60.158     E(BOND)=255.084    E(ANGL)=393.427    |
 | E(IMPR)=60.336     E(VDW )=15.038     E(CDIH)=50.308     E(NOE )=34.368     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1570.949        E(kin)=783.761       temperature=977.463    |
 | Etotal =787.188    grad(E)=63.074     E(BOND)=252.954    E(ANGL)=383.862    |
 | E(IMPR)=71.081     E(VDW )=16.128     E(CDIH)=41.806     E(NOE )=21.358     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1594.400        E(kin)=820.789       temperature=1023.642   |
 | Etotal =773.611    grad(E)=60.100     E(BOND)=213.125    E(ANGL)=400.374    |
 | E(IMPR)=69.966     E(VDW )=17.916     E(CDIH)=50.645     E(NOE )=21.586     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1615.499        E(kin)=812.056       temperature=1012.751   |
 | Etotal =803.443    grad(E)=63.391     E(BOND)=246.118    E(ANGL)=407.921    |
 | E(IMPR)=68.050     E(VDW )=18.419     E(CDIH)=42.758     E(NOE )=20.177     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1615.972        E(kin)=770.630       temperature=961.087    |
 | Etotal =845.342    grad(E)=63.857     E(BOND)=220.377    E(ANGL)=435.115    |
 | E(IMPR)=90.592     E(VDW )=19.881     E(CDIH)=54.881     E(NOE )=24.495     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1638.743        E(kin)=799.571       temperature=997.181    |
 | Etotal =839.171    grad(E)=65.385     E(BOND)=261.364    E(ANGL)=401.435    |
 | E(IMPR)=94.248     E(VDW )=17.985     E(CDIH)=45.299     E(NOE )=18.841     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1604.326        E(kin)=777.361       temperature=969.482    |
 | Etotal =826.965    grad(E)=64.569     E(BOND)=274.202    E(ANGL)=386.843    |
 | E(IMPR)=80.510     E(VDW )=16.358     E(CDIH)=36.505     E(NOE )=32.548     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1610.418        E(kin)=801.426       temperature=999.495    |
 | Etotal =808.991    grad(E)=61.694     E(BOND)=258.667    E(ANGL)=391.513    |
 | E(IMPR)=82.428     E(VDW )=17.836     E(CDIH)=42.658     E(NOE )=15.889     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1635.029        E(kin)=829.441       temperature=1034.433   |
 | Etotal =805.588    grad(E)=62.390     E(BOND)=227.130    E(ANGL)=391.998    |
 | E(IMPR)=108.502    E(VDW )=19.498     E(CDIH)=43.663     E(NOE )=14.797     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1599.292        E(kin)=844.061       temperature=1052.666   |
 | Etotal =755.231    grad(E)=60.891     E(BOND)=232.465    E(ANGL)=359.292    |
 | E(IMPR)=80.882     E(VDW )=23.064     E(CDIH)=38.087     E(NOE )=21.443     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1623.906        E(kin)=799.195       temperature=996.712    |
 | Etotal =824.711    grad(E)=61.381     E(BOND)=234.712    E(ANGL)=412.203    |
 | E(IMPR)=91.499     E(VDW )=22.755     E(CDIH)=47.975     E(NOE )=15.567     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1595.489        E(kin)=876.035       temperature=1092.542   |
 | Etotal =719.454    grad(E)=59.096     E(BOND)=229.335    E(ANGL)=317.319    |
 | E(IMPR)=96.405     E(VDW )=21.082     E(CDIH)=34.759     E(NOE )=20.553     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1590.842        E(kin)=803.021       temperature=1001.484   |
 | Etotal =787.821    grad(E)=60.373     E(BOND)=234.744    E(ANGL)=384.405    |
 | E(IMPR)=102.649    E(VDW )=18.313     E(CDIH)=34.482     E(NOE )=13.228     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1580.995        E(kin)=790.607       temperature=986.001    |
 | Etotal =790.388    grad(E)=62.732     E(BOND)=260.184    E(ANGL)=364.908    |
 | E(IMPR)=90.835     E(VDW )=16.585     E(CDIH)=40.838     E(NOE )=17.038     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1562.312        E(kin)=769.404       temperature=959.558    |
 | Etotal =792.908    grad(E)=60.490     E(BOND)=269.173    E(ANGL)=379.711    |
 | E(IMPR)=69.191     E(VDW )=15.073     E(CDIH)=36.633     E(NOE )=23.127     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1587.912        E(kin)=840.495       temperature=1048.219   |
 | Etotal =747.417    grad(E)=59.573     E(BOND)=219.538    E(ANGL)=391.161    |
 | E(IMPR)=54.890     E(VDW )=14.582     E(CDIH)=40.658     E(NOE )=26.588     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1596.549        E(kin)=755.670       temperature=942.430    |
 | Etotal =840.879    grad(E)=63.494     E(BOND)=284.868    E(ANGL)=397.569    |
 | E(IMPR)=60.479     E(VDW )=16.394     E(CDIH)=58.291     E(NOE )=23.278     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1615.856        E(kin)=833.703       temperature=1039.749   |
 | Etotal =782.152    grad(E)=60.084     E(BOND)=252.275    E(ANGL)=360.144    |
 | E(IMPR)=64.667     E(VDW )=18.938     E(CDIH)=61.572     E(NOE )=24.557     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1602.892        E(kin)=771.943       temperature=962.725    |
 | Etotal =830.949    grad(E)=61.678     E(BOND)=222.042    E(ANGL)=454.835    |
 | E(IMPR)=67.830     E(VDW )=20.578     E(CDIH)=47.841     E(NOE )=17.823     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1595.141        E(kin)=777.587       temperature=969.764    |
 | Etotal =817.553    grad(E)=62.226     E(BOND)=252.307    E(ANGL)=378.011    |
 | E(IMPR)=107.945    E(VDW )=22.366     E(CDIH)=32.231     E(NOE )=24.693     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1614.250        E(kin)=789.268       temperature=984.331    |
 | Etotal =824.982    grad(E)=59.297     E(BOND)=245.510    E(ANGL)=386.241    |
 | E(IMPR)=100.628    E(VDW )=24.746     E(CDIH)=37.543     E(NOE )=30.314     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1601.379        E(kin)=770.181       temperature=960.527    |
 | Etotal =831.197    grad(E)=64.082     E(BOND)=280.327    E(ANGL)=394.759    |
 | E(IMPR)=90.821     E(VDW )=23.671     E(CDIH)=29.979     E(NOE )=11.640     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1602.058        E(kin)=837.782       temperature=1044.835   |
 | Etotal =764.276    grad(E)=60.109     E(BOND)=213.593    E(ANGL)=388.152    |
 | E(IMPR)=87.105     E(VDW )=22.461     E(CDIH)=39.124     E(NOE )=13.840     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1599.933        E(kin)=781.031       temperature=974.059    |
 | Etotal =818.902    grad(E)=61.653     E(BOND)=212.610    E(ANGL)=419.560    |
 | E(IMPR)=108.982    E(VDW )=22.164     E(CDIH)=40.226     E(NOE )=15.359     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1594.587        E(kin)=813.369       temperature=1014.388   |
 | Etotal =781.219    grad(E)=60.800     E(BOND)=242.609    E(ANGL)=376.919    |
 | E(IMPR)=72.646     E(VDW )=23.975     E(CDIH)=40.471     E(NOE )=24.599     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1606.261        E(kin)=801.379       temperature=999.436    |
 | Etotal =804.882    grad(E)=60.512     E(BOND)=242.725    E(ANGL)=377.137    |
 | E(IMPR)=102.035    E(VDW )=22.303     E(CDIH)=40.512     E(NOE )=20.171     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1594.500        E(kin)=783.319       temperature=976.912    |
 | Etotal =811.181    grad(E)=64.636     E(BOND)=266.705    E(ANGL)=384.420    |
 | E(IMPR)=84.349     E(VDW )=23.800     E(CDIH)=39.071     E(NOE )=12.836     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1618.319        E(kin)=795.532       temperature=992.143    |
 | Etotal =822.787    grad(E)=63.018     E(BOND)=257.523    E(ANGL)=386.434    |
 | E(IMPR)=96.030     E(VDW )=24.634     E(CDIH)=39.583     E(NOE )=18.582     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1612.989        E(kin)=808.444       temperature=1008.247   |
 | Etotal =804.544    grad(E)=63.506     E(BOND)=262.329    E(ANGL)=387.049    |
 | E(IMPR)=78.948     E(VDW )=25.343     E(CDIH)=39.605     E(NOE )=11.271     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1615.975        E(kin)=784.704       temperature=978.639    |
 | Etotal =831.271    grad(E)=62.658     E(BOND)=245.151    E(ANGL)=412.802    |
 | E(IMPR)=92.715     E(VDW )=26.549     E(CDIH)=42.701     E(NOE )=11.353     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1588.570        E(kin)=771.084       temperature=961.653    |
 | Etotal =817.486    grad(E)=64.408     E(BOND)=262.266    E(ANGL)=391.467    |
 | E(IMPR)=85.712     E(VDW )=27.816     E(CDIH)=43.220     E(NOE )=7.005      |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1628.544        E(kin)=889.350       temperature=1109.148   |
 | Etotal =739.195    grad(E)=59.019     E(BOND)=215.093    E(ANGL)=354.113    |
 | E(IMPR)=87.113     E(VDW )=27.259     E(CDIH)=39.867     E(NOE )=15.749     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1571.372        E(kin)=818.262       temperature=1020.491   |
 | Etotal =753.110    grad(E)=62.383     E(BOND)=238.214    E(ANGL)=362.018    |
 | E(IMPR)=70.515     E(VDW )=27.720     E(CDIH)=38.994     E(NOE )=15.650     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1606.912        E(kin)=785.714       temperature=979.899    |
 | Etotal =821.198    grad(E)=64.723     E(BOND)=272.993    E(ANGL)=369.765    |
 | E(IMPR)=85.850     E(VDW )=29.305     E(CDIH)=46.205     E(NOE )=17.080     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1616.814        E(kin)=826.011       temperature=1030.156   |
 | Etotal =790.803    grad(E)=62.578     E(BOND)=241.063    E(ANGL)=395.071    |
 | E(IMPR)=69.593     E(VDW )=28.806     E(CDIH)=40.473     E(NOE )=15.797     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1604.464        E(kin)=801.088       temperature=999.072    |
 | Etotal =803.376    grad(E)=64.570     E(BOND)=236.907    E(ANGL)=402.413    |
 | E(IMPR)=62.502     E(VDW )=27.812     E(CDIH)=47.053     E(NOE )=26.690     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1605.871        E(kin)=791.311       temperature=986.880    |
 | Etotal =814.559    grad(E)=63.112     E(BOND)=278.575    E(ANGL)=364.441    |
 | E(IMPR)=69.880     E(VDW )=26.310     E(CDIH)=54.270     E(NOE )=21.084     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1603.049        E(kin)=827.585       temperature=1032.118   |
 | Etotal =775.464    grad(E)=62.397     E(BOND)=242.617    E(ANGL)=362.567    |
 | E(IMPR)=73.984     E(VDW )=26.107     E(CDIH)=42.349     E(NOE )=27.840     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1637.693        E(kin)=798.213       temperature=995.487    |
 | Etotal =839.480    grad(E)=63.718     E(BOND)=228.233    E(ANGL)=401.787    |
 | E(IMPR)=90.344     E(VDW )=24.542     E(CDIH)=54.343     E(NOE )=40.230     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1669.814        E(kin)=808.009       temperature=1007.704   |
 | Etotal =861.805    grad(E)=63.911     E(BOND)=256.269    E(ANGL)=410.375    |
 | E(IMPR)=87.830     E(VDW )=24.738     E(CDIH)=52.626     E(NOE )=29.968     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1648.249        E(kin)=814.147       temperature=1015.359   |
 | Etotal =834.101    grad(E)=61.943     E(BOND)=238.919    E(ANGL)=431.141    |
 | E(IMPR)=72.083     E(VDW )=24.860     E(CDIH)=44.671     E(NOE )=22.427     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1635.275        E(kin)=824.906       temperature=1028.778   |
 | Etotal =810.369    grad(E)=61.543     E(BOND)=252.791    E(ANGL)=384.970    |
 | E(IMPR)=75.918     E(VDW )=23.344     E(CDIH)=47.308     E(NOE )=26.038     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1655.290        E(kin)=839.702       temperature=1047.230   |
 | Etotal =815.588    grad(E)=63.314     E(BOND)=248.767    E(ANGL)=405.746    |
 | E(IMPR)=72.207     E(VDW )=24.776     E(CDIH)=60.550     E(NOE )=3.542      |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1624.735        E(kin)=794.232       temperature=990.522    |
 | Etotal =830.503    grad(E)=62.096     E(BOND)=279.447    E(ANGL)=353.121    |
 | E(IMPR)=77.871     E(VDW )=30.391     E(CDIH)=67.702     E(NOE )=21.971     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1631.139        E(kin)=803.663       temperature=1002.285   |
 | Etotal =827.475    grad(E)=64.588     E(BOND)=285.340    E(ANGL)=357.992    |
 | E(IMPR)=70.933     E(VDW )=30.985     E(CDIH)=65.622     E(NOE )=16.604     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1635.146        E(kin)=801.949       temperature=1000.147   |
 | Etotal =833.196    grad(E)=63.084     E(BOND)=252.428    E(ANGL)=391.176    |
 | E(IMPR)=88.140     E(VDW )=34.023     E(CDIH)=57.414     E(NOE )=10.017     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1623.660        E(kin)=778.880       temperature=971.376    |
 | Etotal =844.780    grad(E)=61.122     E(BOND)=250.358    E(ANGL)=396.562    |
 | E(IMPR)=88.622     E(VDW )=33.415     E(CDIH)=54.090     E(NOE )=21.733     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1603.250        E(kin)=777.975       temperature=970.247    |
 | Etotal =825.275    grad(E)=62.117     E(BOND)=248.225    E(ANGL)=382.052    |
 | E(IMPR)=94.027     E(VDW )=31.212     E(CDIH)=45.249     E(NOE )=24.510     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1622.746        E(kin)=809.142       temperature=1009.117   |
 | Etotal =813.604    grad(E)=61.331     E(BOND)=269.581    E(ANGL)=366.649    |
 | E(IMPR)=90.627     E(VDW )=30.089     E(CDIH)=43.017     E(NOE )=13.641     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1657.773        E(kin)=825.626       temperature=1029.675   |
 | Etotal =832.148    grad(E)=62.850     E(BOND)=266.328    E(ANGL)=395.654    |
 | E(IMPR)=73.191     E(VDW )=28.624     E(CDIH)=51.417     E(NOE )=16.933     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1659.901        E(kin)=756.458       temperature=943.413    |
 | Etotal =903.442    grad(E)=66.458     E(BOND)=291.096    E(ANGL)=426.158    |
 | E(IMPR)=81.458     E(VDW )=27.215     E(CDIH)=53.071     E(NOE )=24.444     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1630.041        E(kin)=815.984       temperature=1017.650   |
 | Etotal =814.057    grad(E)=61.276     E(BOND)=256.604    E(ANGL)=373.131    |
 | E(IMPR)=96.052     E(VDW )=25.590     E(CDIH)=46.998     E(NOE )=15.682     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1638.695        E(kin)=799.324       temperature=996.872    |
 | Etotal =839.371    grad(E)=65.192     E(BOND)=267.301    E(ANGL)=385.051    |
 | E(IMPR)=80.762     E(VDW )=25.661     E(CDIH)=54.837     E(NOE )=25.759     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1677.782        E(kin)=779.596       temperature=972.269    |
 | Etotal =898.186    grad(E)=68.033     E(BOND)=296.295    E(ANGL)=408.152    |
 | E(IMPR)=74.054     E(VDW )=26.583     E(CDIH)=59.976     E(NOE )=33.127     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1653.608        E(kin)=775.144       temperature=966.716    |
 | Etotal =878.465    grad(E)=63.954     E(BOND)=249.824    E(ANGL)=442.968    |
 | E(IMPR)=70.702     E(VDW )=26.005     E(CDIH)=59.460     E(NOE )=29.506     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1649.319        E(kin)=801.792       temperature=999.950    |
 | Etotal =847.527    grad(E)=64.475     E(BOND)=249.543    E(ANGL)=393.883    |
 | E(IMPR)=90.791     E(VDW )=25.986     E(CDIH)=60.809     E(NOE )=26.515     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1683.336        E(kin)=849.398       temperature=1059.323   |
 | Etotal =833.938    grad(E)=61.596     E(BOND)=262.098    E(ANGL)=376.737    |
 | E(IMPR)=103.307    E(VDW )=26.871     E(CDIH)=51.882     E(NOE )=13.044     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1660.297        E(kin)=780.641       temperature=973.573    |
 | Etotal =879.655    grad(E)=64.410     E(BOND)=276.516    E(ANGL)=409.802    |
 | E(IMPR)=101.202    E(VDW )=28.715     E(CDIH)=51.272     E(NOE )=12.149     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1646.747        E(kin)=809.366       temperature=1009.397   |
 | Etotal =837.381    grad(E)=63.253     E(BOND)=247.313    E(ANGL)=399.108    |
 | E(IMPR)=95.445     E(VDW )=30.372     E(CDIH)=58.207     E(NOE )=6.935      |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1671.256        E(kin)=825.698       temperature=1029.765   |
 | Etotal =845.558    grad(E)=61.890     E(BOND)=233.111    E(ANGL)=391.377    |
 | E(IMPR)=110.863    E(VDW )=34.320     E(CDIH)=64.069     E(NOE )=11.819     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1659.966        E(kin)=771.165       temperature=961.755    |
 | Etotal =888.801    grad(E)=63.501     E(BOND)=249.418    E(ANGL)=424.189    |
 | E(IMPR)=108.342    E(VDW )=36.600     E(CDIH)=60.222     E(NOE )=10.031     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1658.751        E(kin)=804.081       temperature=1002.805   |
 | Etotal =854.670    grad(E)=61.059     E(BOND)=262.388    E(ANGL)=364.290    |
 | E(IMPR)=121.656    E(VDW )=37.004     E(CDIH)=55.871     E(NOE )=13.461     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1669.880        E(kin)=816.474       temperature=1018.262   |
 | Etotal =853.406    grad(E)=65.908     E(BOND)=246.050    E(ANGL)=383.437    |
 | E(IMPR)=113.265    E(VDW )=35.134     E(CDIH)=54.007     E(NOE )=21.512     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1629.446        E(kin)=779.536       temperature=972.194    |
 | Etotal =849.910    grad(E)=66.532     E(BOND)=277.789    E(ANGL)=384.080    |
 | E(IMPR)=94.977     E(VDW )=30.815     E(CDIH)=53.472     E(NOE )=8.778      |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1655.545        E(kin)=781.604       temperature=974.773    |
 | Etotal =873.942    grad(E)=67.427     E(BOND)=276.288    E(ANGL)=397.641    |
 | E(IMPR)=98.769     E(VDW )=28.052     E(CDIH)=60.099     E(NOE )=13.093     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1654.075        E(kin)=839.261       temperature=1046.680   |
 | Etotal =814.814    grad(E)=63.800     E(BOND)=241.218    E(ANGL)=406.619    |
 | E(IMPR)=82.693     E(VDW )=25.175     E(CDIH)=48.900     E(NOE )=10.208     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1638.845        E(kin)=829.572       temperature=1034.596   |
 | Etotal =809.273    grad(E)=64.146     E(BOND)=251.500    E(ANGL)=391.226    |
 | E(IMPR)=88.940     E(VDW )=24.172     E(CDIH)=47.769     E(NOE )=5.666      |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1607.236        E(kin)=818.545       temperature=1020.844   |
 | Etotal =788.691    grad(E)=63.902     E(BOND)=293.010    E(ANGL)=339.977    |
 | E(IMPR)=68.538     E(VDW )=20.881     E(CDIH)=50.401     E(NOE )=15.885     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1616.571        E(kin)=813.270       temperature=1014.265   |
 | Etotal =803.301    grad(E)=64.175     E(BOND)=238.858    E(ANGL)=405.714    |
 | E(IMPR)=81.413     E(VDW )=20.509     E(CDIH)=43.014     E(NOE )=13.793     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1606.199        E(kin)=791.765       temperature=987.445    |
 | Etotal =814.435    grad(E)=66.458     E(BOND)=257.487    E(ANGL)=406.956    |
 | E(IMPR)=74.671     E(VDW )=19.477     E(CDIH)=43.420     E(NOE )=12.423     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1614.957        E(kin)=831.485       temperature=1036.982   |
 | Etotal =783.472    grad(E)=64.051     E(BOND)=243.973    E(ANGL)=397.785    |
 | E(IMPR)=73.762     E(VDW )=18.017     E(CDIH)=37.387     E(NOE )=12.547     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1607.075        E(kin)=759.264       temperature=946.912    |
 | Etotal =847.811    grad(E)=69.482     E(BOND)=270.903    E(ANGL)=422.665    |
 | E(IMPR)=94.086     E(VDW )=18.577     E(CDIH)=33.226     E(NOE )=8.354      |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1585.810        E(kin)=783.746       temperature=977.444    |
 | Etotal =802.064    grad(E)=64.617     E(BOND)=252.900    E(ANGL)=373.243    |
 | E(IMPR)=95.237     E(VDW )=19.756     E(CDIH)=41.887     E(NOE )=19.041     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1597.046        E(kin)=766.485       temperature=955.917    |
 | Etotal =830.562    grad(E)=66.974     E(BOND)=272.950    E(ANGL)=392.785    |
 | E(IMPR)=87.516     E(VDW )=21.565     E(CDIH)=39.274     E(NOE )=16.471     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1605.451        E(kin)=775.656       temperature=967.356    |
 | Etotal =829.795    grad(E)=64.418     E(BOND)=277.258    E(ANGL)=384.444    |
 | E(IMPR)=94.580     E(VDW )=21.542     E(CDIH)=35.275     E(NOE )=16.695     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1572.703        E(kin)=810.342       temperature=1010.614   |
 | Etotal =762.361    grad(E)=63.529     E(BOND)=259.501    E(ANGL)=350.480    |
 | E(IMPR)=76.166     E(VDW )=20.804     E(CDIH)=34.533     E(NOE )=20.877     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1568.215        E(kin)=825.820       temperature=1029.917   |
 | Etotal =742.395    grad(E)=63.667     E(BOND)=266.689    E(ANGL)=339.972    |
 | E(IMPR)=63.376     E(VDW )=22.696     E(CDIH)=36.136     E(NOE )=13.526     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1544.734        E(kin)=741.693       temperature=924.999    |
 | Etotal =803.041    grad(E)=64.096     E(BOND)=237.205    E(ANGL)=430.923    |
 | E(IMPR)=69.578     E(VDW )=21.032     E(CDIH)=30.189     E(NOE )=14.114     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1604.277        E(kin)=836.498       temperature=1043.234   |
 | Etotal =767.780    grad(E)=65.802     E(BOND)=244.951    E(ANGL)=349.935    |
 | E(IMPR)=95.221     E(VDW )=21.606     E(CDIH)=31.164     E(NOE )=24.903     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1596.311        E(kin)=817.177       temperature=1019.137   |
 | Etotal =779.134    grad(E)=62.869     E(BOND)=265.326    E(ANGL)=358.435    |
 | E(IMPR)=86.426     E(VDW )=20.719     E(CDIH)=30.419     E(NOE )=17.809     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1599.045        E(kin)=755.096       temperature=941.713    |
 | Etotal =843.950    grad(E)=66.702     E(BOND)=275.803    E(ANGL)=395.196    |
 | E(IMPR)=86.501     E(VDW )=20.090     E(CDIH)=37.773     E(NOE )=28.586     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1622.877        E(kin)=854.514       temperature=1065.702   |
 | Etotal =768.363    grad(E)=61.838     E(BOND)=196.570    E(ANGL)=400.022    |
 | E(IMPR)=80.371     E(VDW )=20.562     E(CDIH)=47.218     E(NOE )=23.620     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1645.458        E(kin)=817.370       temperature=1019.379   |
 | Etotal =828.088    grad(E)=62.675     E(BOND)=268.344    E(ANGL)=390.791    |
 | E(IMPR)=72.929     E(VDW )=22.186     E(CDIH)=44.331     E(NOE )=29.506     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1641.947        E(kin)=783.824       temperature=977.542    |
 | Etotal =858.123    grad(E)=65.532     E(BOND)=286.703    E(ANGL)=379.108    |
 | E(IMPR)=93.896     E(VDW )=24.278     E(CDIH)=40.293     E(NOE )=33.845     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1640.737        E(kin)=821.893       temperature=1025.020   |
 | Etotal =818.843    grad(E)=63.455     E(BOND)=268.318    E(ANGL)=374.557    |
 | E(IMPR)=83.054     E(VDW )=22.637     E(CDIH)=42.315     E(NOE )=27.963     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1614.514        E(kin)=813.668       temperature=1014.761   |
 | Etotal =800.847    grad(E)=62.674     E(BOND)=257.992    E(ANGL)=381.685    |
 | E(IMPR)=81.542     E(VDW )=20.700     E(CDIH)=30.489     E(NOE )=28.438     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1621.504        E(kin)=815.005       temperature=1016.430   |
 | Etotal =806.499    grad(E)=65.148     E(BOND)=267.794    E(ANGL)=389.162    |
 | E(IMPR)=82.983     E(VDW )=20.365     E(CDIH)=32.941     E(NOE )=13.254     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1589.171        E(kin)=786.279       temperature=980.604    |
 | Etotal =802.892    grad(E)=64.577     E(BOND)=275.241    E(ANGL)=375.466    |
 | E(IMPR)=65.917     E(VDW )=20.503     E(CDIH)=38.432     E(NOE )=27.332     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1603.062        E(kin)=803.961       temperature=1002.656   |
 | Etotal =799.101    grad(E)=65.190     E(BOND)=265.764    E(ANGL)=382.965    |
 | E(IMPR)=77.681     E(VDW )=19.793     E(CDIH)=32.196     E(NOE )=20.702     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1575.906        E(kin)=776.813       temperature=968.798    |
 | Etotal =799.093    grad(E)=64.425     E(BOND)=272.093    E(ANGL)=378.697    |
 | E(IMPR)=61.851     E(VDW )=18.438     E(CDIH)=53.960     E(NOE )=14.054     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1585.155        E(kin)=771.058       temperature=961.622    |
 | Etotal =814.097    grad(E)=66.735     E(BOND)=290.286    E(ANGL)=371.901    |
 | E(IMPR)=81.679     E(VDW )=19.033     E(CDIH)=42.590     E(NOE )=8.608      |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1601.292        E(kin)=794.117       temperature=990.379    |
 | Etotal =807.175    grad(E)=65.183     E(BOND)=238.203    E(ANGL)=382.602    |
 | E(IMPR)=105.068    E(VDW )=19.108     E(CDIH)=39.277     E(NOE )=22.917     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1585.433        E(kin)=802.313       temperature=1000.601   |
 | Etotal =783.120    grad(E)=64.304     E(BOND)=240.310    E(ANGL)=381.786    |
 | E(IMPR)=77.715     E(VDW )=20.788     E(CDIH)=40.236     E(NOE )=22.285     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1618.100        E(kin)=777.470       temperature=969.617    |
 | Etotal =840.630    grad(E)=64.227     E(BOND)=242.626    E(ANGL)=387.097    |
 | E(IMPR)=119.599    E(VDW )=23.211     E(CDIH)=42.298     E(NOE )=25.798     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1624.558        E(kin)=820.228       temperature=1022.943   |
 | Etotal =804.330    grad(E)=62.197     E(BOND)=253.907    E(ANGL)=375.884    |
 | E(IMPR)=92.256     E(VDW )=24.571     E(CDIH)=37.243     E(NOE )=20.470     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1592.100        E(kin)=847.382       temperature=1056.808   |
 | Etotal =744.718    grad(E)=65.331     E(BOND)=281.852    E(ANGL)=329.551    |
 | E(IMPR)=63.265     E(VDW )=25.877     E(CDIH)=33.315     E(NOE )=10.859     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1571.680        E(kin)=799.505       temperature=997.099    |
 | Etotal =772.174    grad(E)=63.588     E(BOND)=263.577    E(ANGL)=370.498    |
 | E(IMPR)=66.863     E(VDW )=28.257     E(CDIH)=36.181     E(NOE )=6.798      |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1589.427        E(kin)=854.949       temperature=1066.246   |
 | Etotal =734.478    grad(E)=63.005     E(BOND)=232.779    E(ANGL)=339.714    |
 | E(IMPR)=83.514     E(VDW )=28.318     E(CDIH)=41.668     E(NOE )=8.485      |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1583.959        E(kin)=785.087       temperature=979.117    |
 | Etotal =798.872    grad(E)=65.168     E(BOND)=264.151    E(ANGL)=372.935    |
 | E(IMPR)=78.460     E(VDW )=28.867     E(CDIH)=45.058     E(NOE )=9.402      |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1599.308        E(kin)=841.511       temperature=1049.487   |
 | Etotal =757.796    grad(E)=62.750     E(BOND)=255.734    E(ANGL)=358.380    |
 | E(IMPR)=59.765     E(VDW )=28.045     E(CDIH)=38.759     E(NOE )=17.112     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1612.862        E(kin)=856.307       temperature=1067.939   |
 | Etotal =756.554    grad(E)=64.175     E(BOND)=249.970    E(ANGL)=359.824    |
 | E(IMPR)=63.219     E(VDW )=27.687     E(CDIH)=44.088     E(NOE )=11.766     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1608.673        E(kin)=808.513       temperature=1008.333   |
 | Etotal =800.160    grad(E)=62.883     E(BOND)=250.741    E(ANGL)=371.708    |
 | E(IMPR)=96.747     E(VDW )=27.186     E(CDIH)=38.053     E(NOE )=15.724     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1624.691        E(kin)=797.874       temperature=995.064    |
 | Etotal =826.817    grad(E)=66.306     E(BOND)=252.295    E(ANGL)=401.853    |
 | E(IMPR)=78.306     E(VDW )=28.408     E(CDIH)=46.229     E(NOE )=19.727     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1610.632        E(kin)=816.115       temperature=1017.814   |
 | Etotal =794.516    grad(E)=62.904     E(BOND)=278.575    E(ANGL)=356.352    |
 | E(IMPR)=72.705     E(VDW )=28.423     E(CDIH)=39.763     E(NOE )=18.699     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1612.571        E(kin)=797.559       temperature=994.672    |
 | Etotal =815.011    grad(E)=65.005     E(BOND)=268.386    E(ANGL)=386.684    |
 | E(IMPR)=75.991     E(VDW )=29.765     E(CDIH)=44.377     E(NOE )=9.809      |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1615.725        E(kin)=815.657       temperature=1017.242   |
 | Etotal =800.068    grad(E)=64.313     E(BOND)=251.649    E(ANGL)=371.479    |
 | E(IMPR)=75.192     E(VDW )=33.267     E(CDIH)=38.306     E(NOE )=30.175     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1626.527        E(kin)=788.545       temperature=983.429    |
 | Etotal =837.982    grad(E)=65.787     E(BOND)=244.970    E(ANGL)=434.470    |
 | E(IMPR)=74.173     E(VDW )=34.742     E(CDIH)=30.664     E(NOE )=18.964     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1651.249        E(kin)=835.202       temperature=1041.618   |
 | Etotal =816.047    grad(E)=62.940     E(BOND)=238.503    E(ANGL)=395.699    |
 | E(IMPR)=93.390     E(VDW )=34.278     E(CDIH)=33.391     E(NOE )=20.785     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1629.883        E(kin)=810.887       temperature=1011.294   |
 | Etotal =818.996    grad(E)=65.689     E(BOND)=282.493    E(ANGL)=344.862    |
 | E(IMPR)=101.870    E(VDW )=33.973     E(CDIH)=29.827     E(NOE )=25.971     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1647.839        E(kin)=825.502       temperature=1029.521   |
 | Etotal =822.337    grad(E)=64.269     E(BOND)=285.488    E(ANGL)=359.888    |
 | E(IMPR)=79.984     E(VDW )=34.021     E(CDIH)=35.534     E(NOE )=27.423     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1601.246        E(kin)=813.139       temperature=1014.101   |
 | Etotal =788.108    grad(E)=65.109     E(BOND)=271.855    E(ANGL)=354.340    |
 | E(IMPR)=75.702     E(VDW )=33.014     E(CDIH)=32.614     E(NOE )=20.583     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1647.189        E(kin)=819.753       temperature=1022.350   |
 | Etotal =827.436    grad(E)=67.062     E(BOND)=256.882    E(ANGL)=410.080    |
 | E(IMPR)=71.080     E(VDW )=33.008     E(CDIH)=41.039     E(NOE )=15.346     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1635.568        E(kin)=819.907       temperature=1022.543   |
 | Etotal =815.660    grad(E)=65.711     E(BOND)=266.701    E(ANGL)=381.769    |
 | E(IMPR)=87.133     E(VDW )=32.515     E(CDIH)=29.455     E(NOE )=18.086     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1617.417        E(kin)=840.851       temperature=1048.663   |
 | Etotal =776.566    grad(E)=64.074     E(BOND)=234.079    E(ANGL)=386.853    |
 | E(IMPR)=80.812     E(VDW )=30.495     E(CDIH)=23.748     E(NOE )=20.578     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1639.406        E(kin)=765.061       temperature=954.142    |
 | Etotal =874.344    grad(E)=66.464     E(BOND)=256.845    E(ANGL)=442.406    |
 | E(IMPR)=100.509    E(VDW )=28.551     E(CDIH)=26.683     E(NOE )=19.350     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1617.271        E(kin)=789.910       temperature=985.131    |
 | Etotal =827.362    grad(E)=65.480     E(BOND)=271.325    E(ANGL)=399.410    |
 | E(IMPR)=81.677     E(VDW )=24.715     E(CDIH)=30.357     E(NOE )=19.878     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1613.040        E(kin)=772.656       temperature=963.613    |
 | Etotal =840.385    grad(E)=66.358     E(BOND)=286.425    E(ANGL)=407.566    |
 | E(IMPR)=80.795     E(VDW )=22.589     E(CDIH)=30.892     E(NOE )=12.118     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1611.256        E(kin)=741.741       temperature=925.059    |
 | Etotal =869.515    grad(E)=67.028     E(BOND)=275.359    E(ANGL)=407.328    |
 | E(IMPR)=106.720    E(VDW )=20.328     E(CDIH)=40.404     E(NOE )=19.378     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1622.004        E(kin)=813.151       temperature=1014.117   |
 | Etotal =808.853    grad(E)=65.392     E(BOND)=249.229    E(ANGL)=418.859    |
 | E(IMPR)=66.947     E(VDW )=20.389     E(CDIH)=27.476     E(NOE )=25.953     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1634.852        E(kin)=839.955       temperature=1047.546   |
 | Etotal =794.897    grad(E)=62.822     E(BOND)=276.513    E(ANGL)=363.116    |
 | E(IMPR)=93.193     E(VDW )=19.315     E(CDIH)=24.508     E(NOE )=18.252     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1597.960        E(kin)=797.454       temperature=994.540    |
 | Etotal =800.506    grad(E)=62.142     E(BOND)=230.097    E(ANGL)=422.664    |
 | E(IMPR)=77.901     E(VDW )=17.698     E(CDIH)=29.734     E(NOE )=22.412     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1619.406        E(kin)=837.698       temperature=1044.731   |
 | Etotal =781.708    grad(E)=64.159     E(BOND)=258.951    E(ANGL)=380.299    |
 | E(IMPR)=83.304     E(VDW )=17.557     E(CDIH)=29.043     E(NOE )=12.555     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1595.253        E(kin)=814.210       temperature=1015.438   |
 | Etotal =781.043    grad(E)=63.076     E(BOND)=253.967    E(ANGL)=372.430    |
 | E(IMPR)=92.478     E(VDW )=15.568     E(CDIH)=31.281     E(NOE )=15.320     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1576.731        E(kin)=797.219       temperature=994.247    |
 | Etotal =779.513    grad(E)=64.977     E(BOND)=267.183    E(ANGL)=368.214    |
 | E(IMPR)=81.736     E(VDW )=14.606     E(CDIH)=26.175     E(NOE )=21.599     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1594.357        E(kin)=777.736       temperature=969.949    |
 | Etotal =816.621    grad(E)=62.742     E(BOND)=264.186    E(ANGL)=369.111    |
 | E(IMPR)=93.110     E(VDW )=16.442     E(CDIH)=43.486     E(NOE )=30.286     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1606.762        E(kin)=826.336       temperature=1030.561   |
 | Etotal =780.426    grad(E)=64.712     E(BOND)=266.389    E(ANGL)=361.881    |
 | E(IMPR)=79.271     E(VDW )=17.018     E(CDIH)=36.552     E(NOE )=19.314     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1596.145        E(kin)=797.189       temperature=994.210    |
 | Etotal =798.956    grad(E)=65.068     E(BOND)=272.380    E(ANGL)=393.238    |
 | E(IMPR)=76.809     E(VDW )=16.018     E(CDIH)=26.887     E(NOE )=13.624     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1630.666        E(kin)=815.723       temperature=1017.325   |
 | Etotal =814.943    grad(E)=65.485     E(BOND)=290.277    E(ANGL)=374.838    |
 | E(IMPR)=75.625     E(VDW )=16.252     E(CDIH)=26.198     E(NOE )=31.754     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1598.483        E(kin)=786.324       temperature=980.659    |
 | Etotal =812.160    grad(E)=62.773     E(BOND)=250.472    E(ANGL)=403.036    |
 | E(IMPR)=87.441     E(VDW )=16.967     E(CDIH)=29.948     E(NOE )=24.296     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1587.093        E(kin)=779.648       temperature=972.333    |
 | Etotal =807.445    grad(E)=66.219     E(BOND)=254.726    E(ANGL)=383.907    |
 | E(IMPR)=81.352     E(VDW )=18.496     E(CDIH)=37.531     E(NOE )=31.433     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1610.118        E(kin)=772.034       temperature=962.838    |
 | Etotal =838.084    grad(E)=65.996     E(BOND)=250.828    E(ANGL)=433.571    |
 | E(IMPR)=70.725     E(VDW )=19.273     E(CDIH)=36.713     E(NOE )=26.975     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1588.228        E(kin)=787.239       temperature=981.801    |
 | Etotal =800.989    grad(E)=64.461     E(BOND)=269.246    E(ANGL)=368.204    |
 | E(IMPR)=96.353     E(VDW )=17.608     E(CDIH)=27.076     E(NOE )=22.501     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1595.698        E(kin)=807.619       temperature=1007.217   |
 | Etotal =788.079    grad(E)=64.849     E(BOND)=252.860    E(ANGL)=379.546    |
 | E(IMPR)=89.526     E(VDW )=15.572     E(CDIH)=28.584     E(NOE )=21.991     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1626.422        E(kin)=786.171       temperature=980.469    |
 | Etotal =840.251    grad(E)=64.746     E(BOND)=285.973    E(ANGL)=409.775    |
 | E(IMPR)=80.702     E(VDW )=16.139     E(CDIH)=29.128     E(NOE )=18.535     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1611.289        E(kin)=781.859       temperature=975.092    |
 | Etotal =829.429    grad(E)=63.897     E(BOND)=262.739    E(ANGL)=424.331    |
 | E(IMPR)=72.316     E(VDW )=16.580     E(CDIH)=29.167     E(NOE )=24.297     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1605.742        E(kin)=803.783       temperature=1002.433   |
 | Etotal =801.960    grad(E)=66.501     E(BOND)=261.058    E(ANGL)=403.501    |
 | E(IMPR)=73.818     E(VDW )=17.699     E(CDIH)=31.848     E(NOE )=14.036     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1622.525        E(kin)=792.059       temperature=987.812    |
 | Etotal =830.467    grad(E)=66.733     E(BOND)=285.922    E(ANGL)=390.641    |
 | E(IMPR)=71.400     E(VDW )=17.698     E(CDIH)=37.699     E(NOE )=27.106     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1593.002        E(kin)=766.411       temperature=955.825    |
 | Etotal =826.591    grad(E)=66.953     E(BOND)=300.518    E(ANGL)=372.275    |
 | E(IMPR)=85.698     E(VDW )=16.886     E(CDIH)=28.376     E(NOE )=22.838     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1611.495        E(kin)=762.997       temperature=951.567    |
 | Etotal =848.499    grad(E)=68.462     E(BOND)=253.289    E(ANGL)=438.164    |
 | E(IMPR)=74.702     E(VDW )=15.545     E(CDIH)=36.217     E(NOE )=30.583     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1614.459        E(kin)=813.471       temperature=1014.516   |
 | Etotal =800.988    grad(E)=63.279     E(BOND)=271.916    E(ANGL)=349.560    |
 | E(IMPR)=95.930     E(VDW )=17.030     E(CDIH)=51.636     E(NOE )=14.915     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1651.321        E(kin)=800.962       temperature=998.915    |
 | Etotal =850.359    grad(E)=66.166     E(BOND)=281.439    E(ANGL)=403.349    |
 | E(IMPR)=92.753     E(VDW )=18.233     E(CDIH)=41.073     E(NOE )=13.512     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1634.790        E(kin)=776.996       temperature=969.026    |
 | Etotal =857.794    grad(E)=66.490     E(BOND)=287.915    E(ANGL)=437.529    |
 | E(IMPR)=62.882     E(VDW )=17.501     E(CDIH)=27.402     E(NOE )=24.566     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1605.140        E(kin)=748.846       temperature=933.919    |
 | Etotal =856.294    grad(E)=67.426     E(BOND)=306.134    E(ANGL)=401.322    |
 | E(IMPR)=78.910     E(VDW )=18.877     E(CDIH)=37.614     E(NOE )=13.439     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1619.740        E(kin)=786.212       temperature=980.520    |
 | Etotal =833.529    grad(E)=66.779     E(BOND)=296.391    E(ANGL)=372.496    |
 | E(IMPR)=95.501     E(VDW )=20.021     E(CDIH)=33.357     E(NOE )=15.763     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1598.552        E(kin)=774.246       temperature=965.597    |
 | Etotal =824.306    grad(E)=66.829     E(BOND)=274.598    E(ANGL)=393.848    |
 | E(IMPR)=82.547     E(VDW )=18.753     E(CDIH)=32.842     E(NOE )=21.719     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1613.301        E(kin)=784.158       temperature=977.958    |
 | Etotal =829.143    grad(E)=68.393     E(BOND)=280.419    E(ANGL)=400.141    |
 | E(IMPR)=73.188     E(VDW )=17.695     E(CDIH)=35.504     E(NOE )=22.196     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1614.233        E(kin)=755.699       temperature=942.466    |
 | Etotal =858.534    grad(E)=67.207     E(BOND)=290.741    E(ANGL)=407.444    |
 | E(IMPR)=88.568     E(VDW )=16.910     E(CDIH)=33.578     E(NOE )=21.293     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1619.445        E(kin)=792.151       temperature=987.926    |
 | Etotal =827.295    grad(E)=66.069     E(BOND)=265.986    E(ANGL)=398.990    |
 | E(IMPR)=92.722     E(VDW )=16.451     E(CDIH)=34.965     E(NOE )=18.181     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1636.715        E(kin)=768.655       temperature=958.623    |
 | Etotal =868.061    grad(E)=65.239     E(BOND)=281.439    E(ANGL)=425.708    |
 | E(IMPR)=95.301     E(VDW )=17.672     E(CDIH)=30.832     E(NOE )=17.108     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1619.562        E(kin)=836.718       temperature=1043.508   |
 | Etotal =782.845    grad(E)=62.519     E(BOND)=252.387    E(ANGL)=363.063    |
 | E(IMPR)=88.981     E(VDW )=16.634     E(CDIH)=43.077     E(NOE )=18.702     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1623.361        E(kin)=869.292       temperature=1084.133   |
 | Etotal =754.068    grad(E)=59.796     E(BOND)=234.447    E(ANGL)=349.846    |
 | E(IMPR)=87.291     E(VDW )=18.401     E(CDIH)=38.987     E(NOE )=25.097     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1632.302        E(kin)=845.027       temperature=1053.871   |
 | Etotal =787.275    grad(E)=65.437     E(BOND)=268.412    E(ANGL)=353.886    |
 | E(IMPR)=88.436     E(VDW )=19.551     E(CDIH)=42.071     E(NOE )=14.919     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1611.382        E(kin)=786.501       temperature=980.880    |
 | Etotal =824.881    grad(E)=65.466     E(BOND)=284.437    E(ANGL)=377.899    |
 | E(IMPR)=78.490     E(VDW )=20.251     E(CDIH)=42.180     E(NOE )=21.625     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1652.063        E(kin)=795.596       temperature=992.223    |
 | Etotal =856.467    grad(E)=65.133     E(BOND)=277.995    E(ANGL)=424.211    |
 | E(IMPR)=74.085     E(VDW )=22.110     E(CDIH)=44.004     E(NOE )=14.062     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1620.791        E(kin)=793.085       temperature=989.091    |
 | Etotal =827.707    grad(E)=66.123     E(BOND)=269.849    E(ANGL)=405.764    |
 | E(IMPR)=75.228     E(VDW )=20.886     E(CDIH)=37.991     E(NOE )=17.988     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1595.538        E(kin)=779.469       temperature=972.110    |
 | Etotal =816.069    grad(E)=65.853     E(BOND)=280.228    E(ANGL)=382.159    |
 | E(IMPR)=69.988     E(VDW )=20.674     E(CDIH)=36.280     E(NOE )=26.740     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1622.423        E(kin)=761.808       temperature=950.085    |
 | Etotal =860.615    grad(E)=68.454     E(BOND)=273.602    E(ANGL)=399.325    |
 | E(IMPR)=103.039    E(VDW )=20.790     E(CDIH)=35.831     E(NOE )=28.028     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1625.062        E(kin)=808.606       temperature=1008.449   |
 | Etotal =816.456    grad(E)=63.959     E(BOND)=284.235    E(ANGL)=366.569    |
 | E(IMPR)=81.945     E(VDW )=19.367     E(CDIH)=51.107     E(NOE )=13.233     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1611.218        E(kin)=795.054       temperature=991.548    |
 | Etotal =816.163    grad(E)=66.085     E(BOND)=279.807    E(ANGL)=376.831    |
 | E(IMPR)=75.320     E(VDW )=21.699     E(CDIH)=52.413     E(NOE )=10.093     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1620.726        E(kin)=863.632       temperature=1077.075   |
 | Etotal =757.094    grad(E)=62.274     E(BOND)=247.958    E(ANGL)=337.949    |
 | E(IMPR)=75.482     E(VDW )=20.057     E(CDIH)=47.682     E(NOE )=27.965     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1611.659        E(kin)=844.100       temperature=1052.715   |
 | Etotal =767.559    grad(E)=63.685     E(BOND)=265.288    E(ANGL)=361.287    |
 | E(IMPR)=67.060     E(VDW )=17.600     E(CDIH)=41.457     E(NOE )=14.866     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1613.918        E(kin)=800.993       temperature=998.954    |
 | Etotal =812.925    grad(E)=65.753     E(BOND)=287.016    E(ANGL)=380.249    |
 | E(IMPR)=67.639     E(VDW )=19.180     E(CDIH)=34.867     E(NOE )=23.972     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1602.138        E(kin)=759.398       temperature=947.079    |
 | Etotal =842.740    grad(E)=66.215     E(BOND)=293.352    E(ANGL)=392.158    |
 | E(IMPR)=79.100     E(VDW )=20.235     E(CDIH)=33.745     E(NOE )=24.150     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1645.736        E(kin)=799.710       temperature=997.354    |
 | Etotal =846.026    grad(E)=67.791     E(BOND)=295.620    E(ANGL)=361.819    |
 | E(IMPR)=97.060     E(VDW )=19.264     E(CDIH)=49.573     E(NOE )=22.689     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1682.918        E(kin)=828.049       temperature=1032.697   |
 | Etotal =854.869    grad(E)=66.686     E(BOND)=283.958    E(ANGL)=391.456    |
 | E(IMPR)=85.314     E(VDW )=20.089     E(CDIH)=44.079     E(NOE )=29.973     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1626.151        E(kin)=816.899       temperature=1018.791   |
 | Etotal =809.253    grad(E)=67.212     E(BOND)=280.229    E(ANGL)=362.930    |
 | E(IMPR)=67.363     E(VDW )=20.888     E(CDIH)=45.716     E(NOE )=32.127     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1668.909        E(kin)=832.055       temperature=1037.693   |
 | Etotal =836.854    grad(E)=64.584     E(BOND)=251.005    E(ANGL)=412.449    |
 | E(IMPR)=71.472     E(VDW )=20.192     E(CDIH)=51.012     E(NOE )=30.724     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1610.690        E(kin)=799.160       temperature=996.668    |
 | Etotal =811.530    grad(E)=66.603     E(BOND)=256.540    E(ANGL)=407.234    |
 | E(IMPR)=74.623     E(VDW )=19.422     E(CDIH)=39.234     E(NOE )=14.477     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1616.422        E(kin)=773.133       temperature=964.209    |
 | Etotal =843.289    grad(E)=67.615     E(BOND)=275.699    E(ANGL)=418.184    |
 | E(IMPR)=67.275     E(VDW )=20.706     E(CDIH)=48.341     E(NOE )=13.084     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1637.828        E(kin)=794.914       temperature=991.373    |
 | Etotal =842.915    grad(E)=67.731     E(BOND)=283.308    E(ANGL)=406.516    |
 | E(IMPR)=74.390     E(VDW )=19.451     E(CDIH)=44.882     E(NOE )=14.368     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1630.183        E(kin)=794.295       temperature=990.601    |
 | Etotal =835.888    grad(E)=69.532     E(BOND)=289.613    E(ANGL)=366.649    |
 | E(IMPR)=98.099     E(VDW )=19.475     E(CDIH)=43.978     E(NOE )=18.075     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1614.449        E(kin)=794.849       temperature=991.291    |
 | Etotal =819.600    grad(E)=64.272     E(BOND)=273.299    E(ANGL)=347.021    |
 | E(IMPR)=106.382    E(VDW )=20.009     E(CDIH)=44.415     E(NOE )=28.474     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1610.585        E(kin)=809.289       temperature=1009.300   |
 | Etotal =801.297    grad(E)=65.358     E(BOND)=269.644    E(ANGL)=388.138    |
 | E(IMPR)=78.679     E(VDW )=18.866     E(CDIH)=37.076     E(NOE )=8.893      |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1611.864        E(kin)=764.649       temperature=953.628    |
 | Etotal =847.215    grad(E)=68.312     E(BOND)=285.324    E(ANGL)=407.877    |
 | E(IMPR)=82.236     E(VDW )=17.564     E(CDIH)=43.951     E(NOE )=10.263     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1617.135        E(kin)=819.538       temperature=1022.082   |
 | Etotal =797.598    grad(E)=65.160     E(BOND)=257.035    E(ANGL)=369.974    |
 | E(IMPR)=97.228     E(VDW )=15.925     E(CDIH)=48.451     E(NOE )=8.984      |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1632.271        E(kin)=771.319       temperature=961.946    |
 | Etotal =860.952    grad(E)=68.846     E(BOND)=309.291    E(ANGL)=385.046    |
 | E(IMPR)=85.445     E(VDW )=17.286     E(CDIH)=52.762     E(NOE )=11.122     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1633.583        E(kin)=773.719       temperature=964.939    |
 | Etotal =859.864    grad(E)=67.853     E(BOND)=268.442    E(ANGL)=422.308    |
 | E(IMPR)=82.106     E(VDW )=17.659     E(CDIH)=55.517     E(NOE )=13.832     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1615.158        E(kin)=805.063       temperature=1004.030   |
 | Etotal =810.095    grad(E)=65.420     E(BOND)=227.125    E(ANGL)=411.965    |
 | E(IMPR)=86.858     E(VDW )=18.913     E(CDIH)=52.823     E(NOE )=12.412     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1662.569        E(kin)=813.471       temperature=1014.516   |
 | Etotal =849.098    grad(E)=68.336     E(BOND)=313.953    E(ANGL)=367.492    |
 | E(IMPR)=78.487     E(VDW )=20.029     E(CDIH)=52.903     E(NOE )=16.234     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1633.987        E(kin)=726.550       temperature=906.113    |
 | Etotal =907.437    grad(E)=71.921     E(BOND)=305.485    E(ANGL)=426.300    |
 | E(IMPR)=90.483     E(VDW )=19.410     E(CDIH)=40.930     E(NOE )=24.828     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1636.654        E(kin)=798.370       temperature=995.684    |
 | Etotal =838.284    grad(E)=69.985     E(BOND)=285.617    E(ANGL)=393.728    |
 | E(IMPR)=82.053     E(VDW )=20.267     E(CDIH)=43.018     E(NOE )=13.601     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1627.188        E(kin)=743.348       temperature=927.063    |
 | Etotal =883.840    grad(E)=70.640     E(BOND)=295.973    E(ANGL)=411.273    |
 | E(IMPR)=89.130     E(VDW )=21.215     E(CDIH)=41.449     E(NOE )=24.800     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1620.278        E(kin)=815.261       temperature=1016.749   |
 | Etotal =805.016    grad(E)=63.530     E(BOND)=239.477    E(ANGL)=370.874    |
 | E(IMPR)=104.244    E(VDW )=21.979     E(CDIH)=42.387     E(NOE )=26.054     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1649.635        E(kin)=825.674       temperature=1029.735   |
 | Etotal =823.961    grad(E)=66.969     E(BOND)=267.400    E(ANGL)=390.260    |
 | E(IMPR)=85.688     E(VDW )=22.723     E(CDIH)=39.387     E(NOE )=18.503     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1619.845        E(kin)=811.913       temperature=1012.573   |
 | Etotal =807.932    grad(E)=63.324     E(BOND)=263.055    E(ANGL)=381.503    |
 | E(IMPR)=85.078     E(VDW )=22.869     E(CDIH)=39.361     E(NOE )=16.066     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1622.366        E(kin)=853.294       temperature=1064.181   |
 | Etotal =769.071    grad(E)=64.726     E(BOND)=249.314    E(ANGL)=379.498    |
 | E(IMPR)=67.030     E(VDW )=20.468     E(CDIH)=35.980     E(NOE )=16.781     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1605.011        E(kin)=848.511       temperature=1058.216   |
 | Etotal =756.500    grad(E)=62.848     E(BOND)=261.319    E(ANGL)=357.768    |
 | E(IMPR)=69.916     E(VDW )=17.737     E(CDIH)=40.806     E(NOE )=8.954      |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1603.578        E(kin)=817.272       temperature=1019.257   |
 | Etotal =786.306    grad(E)=63.833     E(BOND)=269.580    E(ANGL)=344.187    |
 | E(IMPR)=91.020     E(VDW )=16.303     E(CDIH)=49.935     E(NOE )=15.281     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1604.992        E(kin)=789.262       temperature=984.324    |
 | Etotal =815.730    grad(E)=63.563     E(BOND)=285.022    E(ANGL)=367.305    |
 | E(IMPR)=92.338     E(VDW )=16.053     E(CDIH)=41.391     E(NOE )=13.622     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1597.708        E(kin)=768.843       temperature=958.858    |
 | Etotal =828.866    grad(E)=68.245     E(BOND)=291.497    E(ANGL)=382.702    |
 | E(IMPR)=94.267     E(VDW )=15.516     E(CDIH)=28.026     E(NOE )=16.857     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1601.754        E(kin)=801.645       temperature=999.767    |
 | Etotal =800.109    grad(E)=66.869     E(BOND)=269.982    E(ANGL)=375.775    |
 | E(IMPR)=91.310     E(VDW )=13.494     E(CDIH)=28.807     E(NOE )=20.741     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1623.923        E(kin)=809.088       temperature=1009.050   |
 | Etotal =814.835    grad(E)=68.669     E(BOND)=268.429    E(ANGL)=375.223    |
 | E(IMPR)=96.694     E(VDW )=13.115     E(CDIH)=40.147     E(NOE )=21.227     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1629.108        E(kin)=808.703       temperature=1008.570   |
 | Etotal =820.405    grad(E)=68.264     E(BOND)=273.045    E(ANGL)=366.747    |
 | E(IMPR)=95.930     E(VDW )=15.120     E(CDIH)=43.516     E(NOE )=26.047     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1654.979        E(kin)=825.799       temperature=1029.891   |
 | Etotal =829.180    grad(E)=64.545     E(BOND)=255.719    E(ANGL)=405.708    |
 | E(IMPR)=88.182     E(VDW )=15.087     E(CDIH)=46.320     E(NOE )=18.165     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1613.711        E(kin)=809.712       temperature=1009.828   |
 | Etotal =803.999    grad(E)=65.523     E(BOND)=271.020    E(ANGL)=374.703    |
 | E(IMPR)=87.840     E(VDW )=15.769     E(CDIH)=39.756     E(NOE )=14.910     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1599.142        E(kin)=786.775       temperature=981.222    |
 | Etotal =812.367    grad(E)=68.053     E(BOND)=275.976    E(ANGL)=403.838    |
 | E(IMPR)=66.359     E(VDW )=15.464     E(CDIH)=37.651     E(NOE )=13.081     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1595.281        E(kin)=813.474       temperature=1014.520   |
 | Etotal =781.807    grad(E)=65.611     E(BOND)=258.620    E(ANGL)=371.493    |
 | E(IMPR)=83.731     E(VDW )=16.346     E(CDIH)=39.112     E(NOE )=12.505     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1614.182        E(kin)=744.810       temperature=928.886    |
 | Etotal =869.372    grad(E)=67.790     E(BOND)=308.530    E(ANGL)=389.899    |
 | E(IMPR)=98.981     E(VDW )=17.691     E(CDIH)=41.047     E(NOE )=13.224     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1596.519        E(kin)=789.199       temperature=984.246    |
 | Etotal =807.320    grad(E)=68.236     E(BOND)=301.124    E(ANGL)=350.481    |
 | E(IMPR)=85.630     E(VDW )=18.922     E(CDIH)=36.150     E(NOE )=15.014     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1623.154        E(kin)=789.401       temperature=984.497    |
 | Etotal =833.753    grad(E)=68.012     E(BOND)=266.279    E(ANGL)=404.715    |
 | E(IMPR)=87.648     E(VDW )=18.305     E(CDIH)=31.454     E(NOE )=25.351     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1610.533        E(kin)=814.635       temperature=1015.968   |
 | Etotal =795.898    grad(E)=66.537     E(BOND)=258.411    E(ANGL)=393.856    |
 | E(IMPR)=72.977     E(VDW )=16.976     E(CDIH)=34.762     E(NOE )=18.917     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1608.347        E(kin)=763.571       temperature=952.283    |
 | Etotal =844.776    grad(E)=70.438     E(BOND)=286.348    E(ANGL)=409.542    |
 | E(IMPR)=77.949     E(VDW )=18.345     E(CDIH)=36.533     E(NOE )=16.060     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1591.443        E(kin)=800.148       temperature=997.900    |
 | Etotal =791.295    grad(E)=68.396     E(BOND)=269.053    E(ANGL)=368.353    |
 | E(IMPR)=80.557     E(VDW )=19.270     E(CDIH)=39.256     E(NOE )=14.807     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1635.809        E(kin)=816.430       temperature=1018.206   |
 | Etotal =819.379    grad(E)=66.243     E(BOND)=275.396    E(ANGL)=363.646    |
 | E(IMPR)=95.332     E(VDW )=19.053     E(CDIH)=41.336     E(NOE )=24.616     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1622.996        E(kin)=815.450       temperature=1016.984   |
 | Etotal =807.546    grad(E)=66.631     E(BOND)=288.174    E(ANGL)=390.985    |
 | E(IMPR)=68.079     E(VDW )=18.035     E(CDIH)=35.658     E(NOE )=6.616      |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1601.572        E(kin)=822.817       temperature=1026.172   |
 | Etotal =778.754    grad(E)=67.105     E(BOND)=239.402    E(ANGL)=386.391    |
 | E(IMPR)=77.235     E(VDW )=18.622     E(CDIH)=36.978     E(NOE )=20.127     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1627.345        E(kin)=771.575       temperature=962.266    |
 | Etotal =855.770    grad(E)=69.622     E(BOND)=308.485    E(ANGL)=390.125    |
 | E(IMPR)=71.587     E(VDW )=18.321     E(CDIH)=46.980     E(NOE )=20.271     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2745.497        E(kin)=783.509       temperature=977.149    |
 | Etotal =1961.988   grad(E)=151.642    E(BOND)=318.010    E(ANGL)=939.145    |
 | E(IMPR)=628.415    E(VDW )=18.879     E(CDIH)=37.074     E(NOE )=20.466     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1795.285        E(kin)=848.673       temperature=1058.419   |
 | Etotal =946.611    grad(E)=100.349    E(BOND)=322.425    E(ANGL)=405.006    |
 | E(IMPR)=149.051    E(VDW )=16.968     E(CDIH)=36.246     E(NOE )=16.915     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1747.025        E(kin)=823.398       temperature=1026.897   |
 | Etotal =923.627    grad(E)=97.235     E(BOND)=257.428    E(ANGL)=468.411    |
 | E(IMPR)=128.586    E(VDW )=16.894     E(CDIH)=38.364     E(NOE )=13.944     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1720.854        E(kin)=785.877       temperature=980.103    |
 | Etotal =934.977    grad(E)=97.770     E(BOND)=319.867    E(ANGL)=415.659    |
 | E(IMPR)=129.709    E(VDW )=16.648     E(CDIH)=33.778     E(NOE )=19.316     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1732.113        E(kin)=743.906       temperature=927.759    |
 | Etotal =988.206    grad(E)=104.064    E(BOND)=317.889    E(ANGL)=472.036    |
 | E(IMPR)=132.620    E(VDW )=16.114     E(CDIH)=32.990     E(NOE )=16.557     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1714.921        E(kin)=792.624       temperature=988.517    |
 | Etotal =922.297    grad(E)=96.389     E(BOND)=295.072    E(ANGL)=402.161    |
 | E(IMPR)=156.042    E(VDW )=15.132     E(CDIH)=29.775     E(NOE )=24.115     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1692.356        E(kin)=799.728       temperature=997.377    |
 | Etotal =892.628    grad(E)=92.237     E(BOND)=288.729    E(ANGL)=436.619    |
 | E(IMPR)=106.846    E(VDW )=14.436     E(CDIH)=29.259     E(NOE )=16.739     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1716.863        E(kin)=786.611       temperature=981.018    |
 | Etotal =930.251    grad(E)=95.666     E(BOND)=292.538    E(ANGL)=432.944    |
 | E(IMPR)=136.560    E(VDW )=13.291     E(CDIH)=37.029     E(NOE )=17.890     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1702.341        E(kin)=850.651       temperature=1060.885   |
 | Etotal =851.690    grad(E)=96.465     E(BOND)=293.791    E(ANGL)=362.736    |
 | E(IMPR)=135.972    E(VDW )=13.363     E(CDIH)=30.631     E(NOE )=15.197     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1693.637        E(kin)=789.930       temperature=985.157    |
 | Etotal =903.707    grad(E)=92.705     E(BOND)=275.596    E(ANGL)=446.289    |
 | E(IMPR)=108.787    E(VDW )=14.170     E(CDIH)=36.828     E(NOE )=22.037     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1702.988        E(kin)=742.367       temperature=925.839    |
 | Etotal =960.621    grad(E)=100.453    E(BOND)=295.983    E(ANGL)=466.368    |
 | E(IMPR)=138.782    E(VDW )=13.608     E(CDIH)=29.920     E(NOE )=15.961     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1694.810        E(kin)=785.236       temperature=979.303    |
 | Etotal =909.574    grad(E)=97.358     E(BOND)=293.671    E(ANGL)=442.887    |
 | E(IMPR)=107.562    E(VDW )=13.955     E(CDIH)=35.702     E(NOE )=15.798     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1715.096        E(kin)=822.976       temperature=1026.370   |
 | Etotal =892.121    grad(E)=95.787     E(BOND)=276.182    E(ANGL)=440.064    |
 | E(IMPR)=106.980    E(VDW )=14.356     E(CDIH)=32.769     E(NOE )=21.770     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1701.857        E(kin)=778.148       temperature=970.463    |
 | Etotal =923.709    grad(E)=91.413     E(BOND)=285.960    E(ANGL)=470.325    |
 | E(IMPR)=100.229    E(VDW )=14.341     E(CDIH)=30.853     E(NOE )=22.001     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1732.494        E(kin)=807.891       temperature=1007.557   |
 | Etotal =924.602    grad(E)=99.063     E(BOND)=292.393    E(ANGL)=424.979    |
 | E(IMPR)=129.183    E(VDW )=15.096     E(CDIH)=37.509     E(NOE )=25.442     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1731.079        E(kin)=796.940       temperature=993.900    |
 | Etotal =934.139    grad(E)=98.062     E(BOND)=315.521    E(ANGL)=415.114    |
 | E(IMPR)=123.276    E(VDW )=16.228     E(CDIH)=42.429     E(NOE )=21.570     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1732.460        E(kin)=833.545       temperature=1039.552   |
 | Etotal =898.915    grad(E)=97.090     E(BOND)=288.418    E(ANGL)=425.938    |
 | E(IMPR)=119.562    E(VDW )=16.303     E(CDIH)=28.732     E(NOE )=19.962     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1690.131        E(kin)=844.368       temperature=1053.049   |
 | Etotal =845.763    grad(E)=92.585     E(BOND)=305.703    E(ANGL)=362.068    |
 | E(IMPR)=109.834    E(VDW )=15.385     E(CDIH)=34.415     E(NOE )=18.358     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1702.060        E(kin)=777.646       temperature=969.837    |
 | Etotal =924.414    grad(E)=96.453     E(BOND)=319.027    E(ANGL)=403.771    |
 | E(IMPR)=128.645    E(VDW )=15.652     E(CDIH)=36.130     E(NOE )=21.189     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1708.209        E(kin)=759.310       temperature=946.970    |
 | Etotal =948.899    grad(E)=100.252    E(BOND)=312.875    E(ANGL)=457.932    |
 | E(IMPR)=118.584    E(VDW )=15.876     E(CDIH)=27.765     E(NOE )=15.867     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1697.196        E(kin)=787.727       temperature=982.410    |
 | Etotal =909.469    grad(E)=96.350     E(BOND)=275.499    E(ANGL)=442.221    |
 | E(IMPR)=125.694    E(VDW )=16.807     E(CDIH)=30.118     E(NOE )=19.129     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1716.262        E(kin)=804.774       temperature=1003.669   |
 | Etotal =911.488    grad(E)=95.934     E(BOND)=287.298    E(ANGL)=440.593    |
 | E(IMPR)=105.969    E(VDW )=17.216     E(CDIH)=35.000     E(NOE )=25.413     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1739.644        E(kin)=731.321       temperature=912.063    |
 | Etotal =1008.323   grad(E)=104.239    E(BOND)=326.629    E(ANGL)=481.836    |
 | E(IMPR)=125.594    E(VDW )=17.291     E(CDIH)=36.359     E(NOE )=20.614     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1686.980        E(kin)=810.408       temperature=1010.696   |
 | Etotal =876.572    grad(E)=94.425     E(BOND)=273.129    E(ANGL)=405.396    |
 | E(IMPR)=115.802    E(VDW )=17.062     E(CDIH)=34.483     E(NOE )=30.700     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1711.704        E(kin)=819.828       temperature=1022.444   |
 | Etotal =891.876    grad(E)=95.219     E(BOND)=279.334    E(ANGL)=429.494    |
 | E(IMPR)=117.806    E(VDW )=18.403     E(CDIH)=30.640     E(NOE )=16.199     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1692.858        E(kin)=800.739       temperature=998.638    |
 | Etotal =892.119    grad(E)=93.587     E(BOND)=281.419    E(ANGL)=427.882    |
 | E(IMPR)=118.169    E(VDW )=18.172     E(CDIH)=27.024     E(NOE )=19.453     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1696.714        E(kin)=800.130       temperature=997.878    |
 | Etotal =896.584    grad(E)=94.206     E(BOND)=298.757    E(ANGL)=429.831    |
 | E(IMPR)=101.282    E(VDW )=19.092     E(CDIH)=26.972     E(NOE )=20.650     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1732.210        E(kin)=827.708       temperature=1032.271   |
 | Etotal =904.502    grad(E)=95.049     E(BOND)=299.308    E(ANGL)=422.174    |
 | E(IMPR)=110.369    E(VDW )=19.202     E(CDIH)=34.021     E(NOE )=19.428     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1725.930        E(kin)=779.896       temperature=972.643    |
 | Etotal =946.035    grad(E)=101.447    E(BOND)=360.086    E(ANGL)=397.956    |
 | E(IMPR)=100.653    E(VDW )=19.900     E(CDIH)=43.825     E(NOE )=23.615     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1711.138        E(kin)=838.113       temperature=1045.249   |
 | Etotal =873.025    grad(E)=91.737     E(BOND)=295.919    E(ANGL)=404.553    |
 | E(IMPR)=95.079     E(VDW )=18.305     E(CDIH)=34.857     E(NOE )=24.313     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1695.093        E(kin)=795.420       temperature=992.003    |
 | Etotal =899.674    grad(E)=96.785     E(BOND)=327.024    E(ANGL)=394.331    |
 | E(IMPR)=113.653    E(VDW )=17.036     E(CDIH)=24.370     E(NOE )=23.259     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1690.265        E(kin)=739.668       temperature=922.473    |
 | Etotal =950.598    grad(E)=97.388     E(BOND)=319.143    E(ANGL)=435.827    |
 | E(IMPR)=131.839    E(VDW )=15.922     E(CDIH)=24.431     E(NOE )=23.435     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1689.093        E(kin)=810.902       temperature=1011.312   |
 | Etotal =878.191    grad(E)=97.423     E(BOND)=275.622    E(ANGL)=426.290    |
 | E(IMPR)=114.945    E(VDW )=16.294     E(CDIH)=26.422     E(NOE )=18.618     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1678.009        E(kin)=799.842       temperature=997.519    |
 | Etotal =878.167    grad(E)=93.221     E(BOND)=327.520    E(ANGL)=406.253    |
 | E(IMPR)=86.747     E(VDW )=16.289     E(CDIH)=26.797     E(NOE )=14.560     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1692.405        E(kin)=832.363       temperature=1038.077   |
 | Etotal =860.042    grad(E)=95.667     E(BOND)=266.057    E(ANGL)=422.032    |
 | E(IMPR)=114.803    E(VDW )=15.668     E(CDIH)=24.993     E(NOE )=16.489     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1694.570        E(kin)=780.568       temperature=973.481    |
 | Etotal =914.003    grad(E)=99.758     E(BOND)=281.083    E(ANGL)=466.642    |
 | E(IMPR)=104.557    E(VDW )=16.821     E(CDIH)=31.246     E(NOE )=13.654     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1721.570        E(kin)=748.920       temperature=934.012    |
 | Etotal =972.649    grad(E)=98.840     E(BOND)=342.699    E(ANGL)=465.422    |
 | E(IMPR)=94.815     E(VDW )=17.606     E(CDIH)=33.754     E(NOE )=18.353     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1709.299        E(kin)=788.732       temperature=983.663    |
 | Etotal =920.567    grad(E)=96.766     E(BOND)=324.192    E(ANGL)=430.014    |
 | E(IMPR)=106.079    E(VDW )=16.366     E(CDIH)=29.311     E(NOE )=14.605     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1687.092        E(kin)=779.888       temperature=972.633    |
 | Etotal =907.204    grad(E)=93.304     E(BOND)=282.184    E(ANGL)=433.796    |
 | E(IMPR)=130.797    E(VDW )=16.918     E(CDIH)=25.484     E(NOE )=18.025     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1695.916        E(kin)=786.901       temperature=981.380    |
 | Etotal =909.014    grad(E)=96.222     E(BOND)=331.116    E(ANGL)=421.695    |
 | E(IMPR)=93.575     E(VDW )=16.209     E(CDIH)=25.328     E(NOE )=21.091     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1667.778        E(kin)=812.494       temperature=1013.298   |
 | Etotal =855.284    grad(E)=93.050     E(BOND)=280.744    E(ANGL)=401.974    |
 | E(IMPR)=107.624    E(VDW )=15.633     E(CDIH)=28.115     E(NOE )=21.194     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1689.363        E(kin)=800.507       temperature=998.348    |
 | Etotal =888.855    grad(E)=94.323     E(BOND)=292.345    E(ANGL)=449.930    |
 | E(IMPR)=91.718     E(VDW )=14.822     E(CDIH)=28.987     E(NOE )=11.054     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1692.096        E(kin)=813.553       temperature=1014.619   |
 | Etotal =878.543    grad(E)=96.502     E(BOND)=278.094    E(ANGL)=424.097    |
 | E(IMPR)=108.936    E(VDW )=15.112     E(CDIH)=24.287     E(NOE )=28.016     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1710.410        E(kin)=754.549       temperature=941.031    |
 | Etotal =955.861    grad(E)=102.537    E(BOND)=313.556    E(ANGL)=439.346    |
 | E(IMPR)=142.138    E(VDW )=17.338     E(CDIH)=20.473     E(NOE )=23.011     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1687.029        E(kin)=817.291       temperature=1019.281   |
 | Etotal =869.738    grad(E)=98.076     E(BOND)=289.015    E(ANGL)=399.177    |
 | E(IMPR)=119.133    E(VDW )=16.974     E(CDIH)=23.798     E(NOE )=21.640     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1709.732        E(kin)=822.620       temperature=1025.926   |
 | Etotal =887.111    grad(E)=101.915    E(BOND)=287.480    E(ANGL)=377.702    |
 | E(IMPR)=156.155    E(VDW )=16.399     E(CDIH)=31.791     E(NOE )=17.584     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1703.595        E(kin)=752.690       temperature=938.714    |
 | Etotal =950.905    grad(E)=98.758     E(BOND)=329.933    E(ANGL)=437.129    |
 | E(IMPR)=126.375    E(VDW )=16.387     E(CDIH)=25.270     E(NOE )=15.811     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1692.608        E(kin)=740.071       temperature=922.976    |
 | Etotal =952.537    grad(E)=98.791     E(BOND)=337.102    E(ANGL)=455.796    |
 | E(IMPR)=103.551    E(VDW )=15.179     E(CDIH)=21.613     E(NOE )=19.296     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1704.412        E(kin)=840.072       temperature=1047.692   |
 | Etotal =864.340    grad(E)=94.969     E(BOND)=302.929    E(ANGL)=401.836    |
 | E(IMPR)=103.894    E(VDW )=16.397     E(CDIH)=29.818     E(NOE )=9.465      |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1704.033        E(kin)=801.135       temperature=999.132    |
 | Etotal =902.897    grad(E)=98.643     E(BOND)=293.569    E(ANGL)=416.662    |
 | E(IMPR)=119.446    E(VDW )=15.985     E(CDIH)=31.384     E(NOE )=25.852     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1715.315        E(kin)=783.825       temperature=977.544    |
 | Etotal =931.489    grad(E)=103.379    E(BOND)=336.835    E(ANGL)=398.787    |
 | E(IMPR)=128.393    E(VDW )=16.258     E(CDIH)=26.607     E(NOE )=24.608     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1705.070        E(kin)=795.939       temperature=992.652    |
 | Etotal =909.131    grad(E)=101.643    E(BOND)=304.130    E(ANGL)=411.780    |
 | E(IMPR)=120.578    E(VDW )=16.810     E(CDIH)=27.872     E(NOE )=27.961     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1695.580        E(kin)=786.917       temperature=981.399    |
 | Etotal =908.663    grad(E)=100.183    E(BOND)=289.328    E(ANGL)=430.308    |
 | E(IMPR)=121.791    E(VDW )=15.856     E(CDIH)=27.802     E(NOE )=23.579     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1719.190        E(kin)=805.398       temperature=1004.448   |
 | Etotal =913.792    grad(E)=102.791    E(BOND)=285.955    E(ANGL)=418.115    |
 | E(IMPR)=153.911    E(VDW )=15.270     E(CDIH)=21.375     E(NOE )=19.166     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1686.852        E(kin)=800.611       temperature=998.478    |
 | Etotal =886.240    grad(E)=96.617     E(BOND)=322.856    E(ANGL)=388.744    |
 | E(IMPR)=118.655    E(VDW )=14.186     E(CDIH)=20.230     E(NOE )=21.568     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1702.669        E(kin)=800.677       temperature=998.560    |
 | Etotal =901.993    grad(E)=100.310    E(BOND)=305.208    E(ANGL)=418.871    |
 | E(IMPR)=122.448    E(VDW )=15.007     E(CDIH)=26.454     E(NOE )=14.005     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1705.840        E(kin)=810.381       temperature=1010.663   |
 | Etotal =895.458    grad(E)=98.309     E(BOND)=317.726    E(ANGL)=394.698    |
 | E(IMPR)=108.972    E(VDW )=14.130     E(CDIH)=31.568     E(NOE )=28.365     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1707.959        E(kin)=758.824       temperature=946.364    |
 | Etotal =949.134    grad(E)=102.669    E(BOND)=336.998    E(ANGL)=413.835    |
 | E(IMPR)=129.710    E(VDW )=13.889     E(CDIH)=28.295     E(NOE )=26.407     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1695.375        E(kin)=798.461       temperature=995.796    |
 | Etotal =896.915    grad(E)=101.059    E(BOND)=255.711    E(ANGL)=443.899    |
 | E(IMPR)=143.032    E(VDW )=14.589     E(CDIH)=25.325     E(NOE )=14.358     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1699.364        E(kin)=807.055       temperature=1006.514   |
 | Etotal =892.309    grad(E)=99.176     E(BOND)=315.196    E(ANGL)=412.805    |
 | E(IMPR)=104.002    E(VDW )=15.604     E(CDIH)=28.192     E(NOE )=16.511     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1715.747        E(kin)=837.515       temperature=1044.503   |
 | Etotal =878.232    grad(E)=100.820    E(BOND)=283.485    E(ANGL)=426.846    |
 | E(IMPR)=109.530    E(VDW )=17.318     E(CDIH)=27.134     E(NOE )=13.918     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1721.071        E(kin)=786.427       temperature=980.788    |
 | Etotal =934.644    grad(E)=100.648    E(BOND)=314.243    E(ANGL)=432.399    |
 | E(IMPR)=112.995    E(VDW )=16.604     E(CDIH)=32.951     E(NOE )=25.451     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1720.664        E(kin)=823.417       temperature=1026.920   |
 | Etotal =897.247    grad(E)=99.863     E(BOND)=315.289    E(ANGL)=392.557    |
 | E(IMPR)=118.174    E(VDW )=17.443     E(CDIH)=33.290     E(NOE )=20.494     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1721.815        E(kin)=761.802       temperature=950.077    |
 | Etotal =960.013    grad(E)=104.847    E(BOND)=358.431    E(ANGL)=403.186    |
 | E(IMPR)=133.333    E(VDW )=16.767     E(CDIH)=32.952     E(NOE )=15.345     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1738.535        E(kin)=778.600       temperature=971.026    |
 | Etotal =959.935    grad(E)=103.588    E(BOND)=312.124    E(ANGL)=465.262    |
 | E(IMPR)=105.216    E(VDW )=17.056     E(CDIH)=31.720     E(NOE )=28.557     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1712.603        E(kin)=826.384       temperature=1030.621   |
 | Etotal =886.219    grad(E)=99.423     E(BOND)=295.478    E(ANGL)=401.921    |
 | E(IMPR)=124.072    E(VDW )=16.502     E(CDIH)=30.850     E(NOE )=17.396     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1723.355        E(kin)=802.396       temperature=1000.704   |
 | Etotal =920.958    grad(E)=102.417    E(BOND)=309.398    E(ANGL)=423.631    |
 | E(IMPR)=114.303    E(VDW )=16.431     E(CDIH)=35.156     E(NOE )=22.040     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1706.231        E(kin)=829.011       temperature=1033.897   |
 | Etotal =877.220    grad(E)=95.087     E(BOND)=273.174    E(ANGL)=411.238    |
 | E(IMPR)=123.572    E(VDW )=18.132     E(CDIH)=38.589     E(NOE )=12.515     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1713.046        E(kin)=856.074       temperature=1067.649   |
 | Etotal =856.972    grad(E)=96.363     E(BOND)=303.052    E(ANGL)=387.574    |
 | E(IMPR)=93.009     E(VDW )=18.334     E(CDIH)=33.772     E(NOE )=21.230     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1728.231        E(kin)=804.557       temperature=1003.399   |
 | Etotal =923.674    grad(E)=101.941    E(BOND)=295.029    E(ANGL)=416.770    |
 | E(IMPR)=139.260    E(VDW )=19.120     E(CDIH)=34.309     E(NOE )=19.186     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1725.831        E(kin)=785.299       temperature=979.382    |
 | Etotal =940.532    grad(E)=105.923    E(BOND)=333.140    E(ANGL)=415.841    |
 | E(IMPR)=123.896    E(VDW )=21.215     E(CDIH)=31.551     E(NOE )=14.888     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1706.975        E(kin)=834.318       temperature=1040.515   |
 | Etotal =872.657    grad(E)=98.831     E(BOND)=304.927    E(ANGL)=393.817    |
 | E(IMPR)=108.522    E(VDW )=22.010     E(CDIH)=28.060     E(NOE )=15.321     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1722.448        E(kin)=836.645       temperature=1043.417   |
 | Etotal =885.804    grad(E)=102.290    E(BOND)=305.055    E(ANGL)=376.096    |
 | E(IMPR)=137.025    E(VDW )=21.676     E(CDIH)=27.085     E(NOE )=18.866     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1716.755        E(kin)=817.793       temperature=1019.906   |
 | Etotal =898.961    grad(E)=100.985    E(BOND)=289.565    E(ANGL)=421.510    |
 | E(IMPR)=115.308    E(VDW )=21.445     E(CDIH)=31.316     E(NOE )=19.817     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1731.047        E(kin)=811.464       temperature=1012.013   |
 | Etotal =919.583    grad(E)=105.894    E(BOND)=298.767    E(ANGL)=400.861    |
 | E(IMPR)=144.974    E(VDW )=21.411     E(CDIH)=26.651     E(NOE )=26.917     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1718.305        E(kin)=830.292       temperature=1035.495   |
 | Etotal =888.013    grad(E)=101.571    E(BOND)=308.669    E(ANGL)=385.222    |
 | E(IMPR)=121.454    E(VDW )=20.442     E(CDIH)=28.564     E(NOE )=23.662     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1720.766        E(kin)=819.556       temperature=1022.104   |
 | Etotal =901.211    grad(E)=104.440    E(BOND)=313.038    E(ANGL)=400.839    |
 | E(IMPR)=116.544    E(VDW )=20.030     E(CDIH)=36.035     E(NOE )=14.724     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1710.970        E(kin)=791.890       temperature=987.601    |
 | Etotal =919.080    grad(E)=101.804    E(BOND)=311.685    E(ANGL)=426.109    |
 | E(IMPR)=110.880    E(VDW )=21.124     E(CDIH)=28.908     E(NOE )=20.374     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1714.694        E(kin)=782.919       temperature=976.414    |
 | Etotal =931.774    grad(E)=100.949    E(BOND)=297.258    E(ANGL)=462.197    |
 | E(IMPR)=105.325    E(VDW )=20.373     E(CDIH)=29.110     E(NOE )=17.511     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1706.608        E(kin)=847.312       temperature=1056.720   |
 | Etotal =859.297    grad(E)=96.942     E(BOND)=294.794    E(ANGL)=397.836    |
 | E(IMPR)=100.868    E(VDW )=19.720     E(CDIH)=30.761     E(NOE )=15.317     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1719.674        E(kin)=767.829       temperature=957.594    |
 | Etotal =951.845    grad(E)=105.824    E(BOND)=321.879    E(ANGL)=465.301    |
 | E(IMPR)=97.852     E(VDW )=19.439     E(CDIH)=24.695     E(NOE )=22.679     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1692.373        E(kin)=830.668       temperature=1035.963   |
 | Etotal =861.705    grad(E)=94.826     E(BOND)=305.258    E(ANGL)=390.163    |
 | E(IMPR)=99.771     E(VDW )=17.275     E(CDIH)=23.018     E(NOE )=26.221     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1698.019        E(kin)=787.628       temperature=982.287    |
 | Etotal =910.391    grad(E)=100.303    E(BOND)=315.483    E(ANGL)=412.749    |
 | E(IMPR)=117.194    E(VDW )=17.214     E(CDIH)=29.785     E(NOE )=17.966     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1701.901        E(kin)=799.492       temperature=997.082    |
 | Etotal =902.410    grad(E)=102.805    E(BOND)=292.935    E(ANGL)=435.364    |
 | E(IMPR)=113.885    E(VDW )=16.807     E(CDIH)=27.089     E(NOE )=16.331     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1712.179        E(kin)=770.012       temperature=960.316    |
 | Etotal =942.167    grad(E)=102.719    E(BOND)=299.463    E(ANGL)=434.546    |
 | E(IMPR)=132.222    E(VDW )=15.805     E(CDIH)=29.183     E(NOE )=30.948     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1718.401        E(kin)=767.103       temperature=956.689    |
 | Etotal =951.298    grad(E)=102.647    E(BOND)=314.387    E(ANGL)=454.127    |
 | E(IMPR)=118.849    E(VDW )=16.680     E(CDIH)=30.819     E(NOE )=16.435     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1728.272        E(kin)=861.728       temperature=1074.700   |
 | Etotal =866.544    grad(E)=99.530     E(BOND)=330.892    E(ANGL)=372.035    |
 | E(IMPR)=97.336     E(VDW )=16.871     E(CDIH)=33.191     E(NOE )=16.219     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1721.385        E(kin)=835.549       temperature=1042.050   |
 | Etotal =885.836    grad(E)=97.754     E(BOND)=282.548    E(ANGL)=414.210    |
 | E(IMPR)=117.564    E(VDW )=17.210     E(CDIH)=31.968     E(NOE )=22.336     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1722.640        E(kin)=756.993       temperature=944.079    |
 | Etotal =965.648    grad(E)=107.177    E(BOND)=364.156    E(ANGL)=413.646    |
 | E(IMPR)=111.916    E(VDW )=18.596     E(CDIH)=31.579     E(NOE )=25.754     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1741.261        E(kin)=812.037       temperature=1012.728   |
 | Etotal =929.224    grad(E)=103.816    E(BOND)=296.948    E(ANGL)=429.334    |
 | E(IMPR)=124.568    E(VDW )=19.039     E(CDIH)=31.873     E(NOE )=27.461     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1734.791        E(kin)=739.432       temperature=922.179    |
 | Etotal =995.359    grad(E)=107.866    E(BOND)=327.313    E(ANGL)=458.260    |
 | E(IMPR)=138.436    E(VDW )=19.866     E(CDIH)=30.366     E(NOE )=21.117     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1731.755        E(kin)=788.820       temperature=983.773    |
 | Etotal =942.935    grad(E)=106.141    E(BOND)=336.741    E(ANGL)=423.230    |
 | E(IMPR)=114.188    E(VDW )=21.566     E(CDIH)=32.143     E(NOE )=15.068     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1726.324        E(kin)=795.708       temperature=992.363    |
 | Etotal =930.616    grad(E)=103.785    E(BOND)=287.625    E(ANGL)=457.151    |
 | E(IMPR)=116.284    E(VDW )=21.038     E(CDIH)=31.776     E(NOE )=16.742     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1730.285        E(kin)=762.488       temperature=950.932    |
 | Etotal =967.798    grad(E)=106.863    E(BOND)=315.482    E(ANGL)=436.574    |
 | E(IMPR)=141.147    E(VDW )=23.301     E(CDIH)=32.913     E(NOE )=18.380     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1754.544        E(kin)=782.821       temperature=976.291    |
 | Etotal =971.723    grad(E)=110.513    E(BOND)=345.266    E(ANGL)=415.407    |
 | E(IMPR)=135.082    E(VDW )=23.258     E(CDIH)=35.144     E(NOE )=17.565     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1754.576        E(kin)=841.528       temperature=1049.508   |
 | Etotal =913.048    grad(E)=106.600    E(BOND)=302.023    E(ANGL)=407.790    |
 | E(IMPR)=132.150    E(VDW )=24.257     E(CDIH)=30.621     E(NOE )=16.207     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1726.970        E(kin)=829.755       temperature=1034.825   |
 | Etotal =897.215    grad(E)=101.308    E(BOND)=287.340    E(ANGL)=422.564    |
 | E(IMPR)=114.510    E(VDW )=24.199     E(CDIH)=29.741     E(NOE )=18.861     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1732.103        E(kin)=817.003       temperature=1018.921   |
 | Etotal =915.100    grad(E)=102.265    E(BOND)=319.201    E(ANGL)=395.962    |
 | E(IMPR)=125.292    E(VDW )=23.550     E(CDIH)=30.307     E(NOE )=20.788     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1737.973        E(kin)=788.137       temperature=982.921    |
 | Etotal =949.837    grad(E)=103.007    E(BOND)=299.829    E(ANGL)=457.404    |
 | E(IMPR)=122.987    E(VDW )=23.867     E(CDIH)=27.507     E(NOE )=18.242     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1757.786        E(kin)=813.180       temperature=1014.154   |
 | Etotal =944.606    grad(E)=109.800    E(BOND)=312.389    E(ANGL)=413.617    |
 | E(IMPR)=141.853    E(VDW )=24.896     E(CDIH)=27.478     E(NOE )=24.372     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1759.107        E(kin)=826.283       temperature=1030.495   |
 | Etotal =932.824    grad(E)=109.717    E(BOND)=270.840    E(ANGL)=468.649    |
 | E(IMPR)=117.114    E(VDW )=26.583     E(CDIH)=33.543     E(NOE )=16.094     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1755.037        E(kin)=821.288       temperature=1024.265   |
 | Etotal =933.749    grad(E)=104.932    E(BOND)=314.315    E(ANGL)=428.984    |
 | E(IMPR)=104.547    E(VDW )=26.677     E(CDIH)=41.748     E(NOE )=17.478     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1748.992        E(kin)=860.149       temperature=1072.731   |
 | Etotal =888.842    grad(E)=101.784    E(BOND)=261.433    E(ANGL)=413.056    |
 | E(IMPR)=118.177    E(VDW )=26.428     E(CDIH)=49.675     E(NOE )=20.072     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1768.887        E(kin)=780.772       temperature=973.735    |
 | Etotal =988.115    grad(E)=111.154    E(BOND)=325.107    E(ANGL)=450.513    |
 | E(IMPR)=125.704    E(VDW )=24.278     E(CDIH)=47.497     E(NOE )=15.017     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1738.198        E(kin)=813.906       temperature=1015.059   |
 | Etotal =924.292    grad(E)=104.118    E(BOND)=318.004    E(ANGL)=412.663    |
 | E(IMPR)=127.083    E(VDW )=22.073     E(CDIH)=32.821     E(NOE )=11.648     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1710.966        E(kin)=792.379       temperature=988.211    |
 | Etotal =918.587    grad(E)=103.792    E(BOND)=346.104    E(ANGL)=354.994    |
 | E(IMPR)=152.294    E(VDW )=18.846     E(CDIH)=29.595     E(NOE )=16.755     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1730.350        E(kin)=785.276       temperature=979.352    |
 | Etotal =945.074    grad(E)=109.197    E(BOND)=267.550    E(ANGL)=474.333    |
 | E(IMPR)=139.788    E(VDW )=16.828     E(CDIH)=32.257     E(NOE )=14.318     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1736.054        E(kin)=800.768       temperature=998.673    |
 | Etotal =935.287    grad(E)=107.493    E(BOND)=295.057    E(ANGL)=442.604    |
 | E(IMPR)=124.825    E(VDW )=16.899     E(CDIH)=32.614     E(NOE )=23.288     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1732.929        E(kin)=836.233       temperature=1042.904   |
 | Etotal =896.696    grad(E)=104.910    E(BOND)=273.885    E(ANGL)=441.087    |
 | E(IMPR)=123.881    E(VDW )=17.267     E(CDIH)=27.968     E(NOE )=12.607     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1716.589        E(kin)=808.851       temperature=1008.755   |
 | Etotal =907.738    grad(E)=105.300    E(BOND)=325.514    E(ANGL)=390.105    |
 | E(IMPR)=130.799    E(VDW )=18.357     E(CDIH)=32.766     E(NOE )=10.197     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1734.765        E(kin)=805.433       temperature=1004.492   |
 | Etotal =929.331    grad(E)=108.755    E(BOND)=303.836    E(ANGL)=421.482    |
 | E(IMPR)=130.691    E(VDW )=17.708     E(CDIH)=33.064     E(NOE )=22.550     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1706.742        E(kin)=837.873       temperature=1044.949   |
 | Etotal =868.869    grad(E)=99.182     E(BOND)=253.096    E(ANGL)=425.821    |
 | E(IMPR)=121.871    E(VDW )=18.520     E(CDIH)=28.734     E(NOE )=20.827     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1732.911        E(kin)=780.403       temperature=973.275    |
 | Etotal =952.508    grad(E)=104.972    E(BOND)=312.805    E(ANGL)=449.290    |
 | E(IMPR)=118.321    E(VDW )=21.075     E(CDIH)=22.856     E(NOE )=28.161     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1730.901        E(kin)=810.293       temperature=1010.553   |
 | Etotal =920.607    grad(E)=103.046    E(BOND)=289.135    E(ANGL)=438.220    |
 | E(IMPR)=109.238    E(VDW )=19.572     E(CDIH)=32.155     E(NOE )=32.287     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1733.242        E(kin)=849.728       temperature=1059.734   |
 | Etotal =883.514    grad(E)=100.715    E(BOND)=272.912    E(ANGL)=394.273    |
 | E(IMPR)=140.458    E(VDW )=19.250     E(CDIH)=38.320     E(NOE )=18.301     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1734.126        E(kin)=800.023       temperature=997.744    |
 | Etotal =934.103    grad(E)=108.594    E(BOND)=324.263    E(ANGL)=410.869    |
 | E(IMPR)=132.704    E(VDW )=16.537     E(CDIH)=35.271     E(NOE )=14.459     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1717.609        E(kin)=795.067       temperature=991.564    |
 | Etotal =922.542    grad(E)=106.036    E(BOND)=313.235    E(ANGL)=442.308    |
 | E(IMPR)=97.262     E(VDW )=15.144     E(CDIH)=38.996     E(NOE )=15.597     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1724.007        E(kin)=756.940       temperature=944.013    |
 | Etotal =967.067    grad(E)=107.696    E(BOND)=299.568    E(ANGL)=485.443    |
 | E(IMPR)=120.320    E(VDW )=14.479     E(CDIH)=30.621     E(NOE )=16.636     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1731.459        E(kin)=798.884       temperature=996.324    |
 | Etotal =932.575    grad(E)=105.310    E(BOND)=302.931    E(ANGL)=447.849    |
 | E(IMPR)=102.944    E(VDW )=13.590     E(CDIH)=35.747     E(NOE )=29.514     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1722.154        E(kin)=802.840       temperature=1001.257   |
 | Etotal =919.314    grad(E)=106.065    E(BOND)=316.460    E(ANGL)=405.976    |
 | E(IMPR)=136.014    E(VDW )=13.247     E(CDIH)=33.092     E(NOE )=14.526     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1714.149        E(kin)=810.208       temperature=1010.447   |
 | Etotal =903.941    grad(E)=107.866    E(BOND)=290.912    E(ANGL)=419.531    |
 | E(IMPR)=123.658    E(VDW )=13.179     E(CDIH)=31.973     E(NOE )=24.688     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1724.055        E(kin)=794.801       temperature=991.231    |
 | Etotal =929.254    grad(E)=109.274    E(BOND)=312.912    E(ANGL)=443.813    |
 | E(IMPR)=106.756    E(VDW )=12.710     E(CDIH)=33.965     E(NOE )=19.099     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1711.978        E(kin)=785.223       temperature=979.287    |
 | Etotal =926.755    grad(E)=106.328    E(BOND)=297.263    E(ANGL)=436.904    |
 | E(IMPR)=131.584    E(VDW )=13.241     E(CDIH)=27.794     E(NOE )=19.969     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1699.902        E(kin)=829.990       temperature=1035.117   |
 | Etotal =869.913    grad(E)=99.819     E(BOND)=295.844    E(ANGL)=392.485    |
 | E(IMPR)=114.921    E(VDW )=13.399     E(CDIH)=28.604     E(NOE )=24.659     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1708.253        E(kin)=855.495       temperature=1066.926   |
 | Etotal =852.758    grad(E)=101.496    E(BOND)=268.804    E(ANGL)=401.644    |
 | E(IMPR)=115.689    E(VDW )=13.995     E(CDIH)=29.627     E(NOE )=22.999     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1717.975        E(kin)=842.747       temperature=1051.028   |
 | Etotal =875.227    grad(E)=102.998    E(BOND)=319.458    E(ANGL)=394.529    |
 | E(IMPR)=100.950    E(VDW )=13.457     E(CDIH)=29.633     E(NOE )=17.201     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1709.909        E(kin)=819.301       temperature=1021.787   |
 | Etotal =890.608    grad(E)=100.749    E(BOND)=292.533    E(ANGL)=414.811    |
 | E(IMPR)=115.792    E(VDW )=13.352     E(CDIH)=31.297     E(NOE )=22.823     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1727.055        E(kin)=803.902       temperature=1002.582   |
 | Etotal =923.153    grad(E)=102.040    E(BOND)=303.400    E(ANGL)=413.359    |
 | E(IMPR)=114.574    E(VDW )=13.847     E(CDIH)=42.300     E(NOE )=35.672     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1738.568        E(kin)=840.755       temperature=1048.543   |
 | Etotal =897.813    grad(E)=102.280    E(BOND)=264.566    E(ANGL)=441.152    |
 | E(IMPR)=119.055    E(VDW )=13.866     E(CDIH)=40.438     E(NOE )=18.736     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1736.754        E(kin)=781.534       temperature=974.685    |
 | Etotal =955.221    grad(E)=105.225    E(BOND)=329.202    E(ANGL)=428.507    |
 | E(IMPR)=123.939    E(VDW )=13.446     E(CDIH)=35.965     E(NOE )=24.162     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1721.544        E(kin)=814.859       temperature=1016.247   |
 | Etotal =906.685    grad(E)=104.301    E(BOND)=259.764    E(ANGL)=443.037    |
 | E(IMPR)=130.169    E(VDW )=13.888     E(CDIH)=38.672     E(NOE )=21.156     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1739.749        E(kin)=797.717       temperature=994.868    |
 | Etotal =942.032    grad(E)=107.431    E(BOND)=296.397    E(ANGL)=454.734    |
 | E(IMPR)=123.341    E(VDW )=15.095     E(CDIH)=31.155     E(NOE )=21.311     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1731.960        E(kin)=779.573       temperature=972.240    |
 | Etotal =952.387    grad(E)=105.315    E(BOND)=332.159    E(ANGL)=427.332    |
 | E(IMPR)=120.763    E(VDW )=15.092     E(CDIH)=30.144     E(NOE )=26.899     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1739.797        E(kin)=777.484       temperature=969.635    |
 | Etotal =962.312    grad(E)=105.526    E(BOND)=322.284    E(ANGL)=418.092    |
 | E(IMPR)=146.253    E(VDW )=15.744     E(CDIH)=32.624     E(NOE )=27.316     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2977.142        E(kin)=773.399       temperature=964.541    |
 | Etotal =2203.743   grad(E)=125.812    E(BOND)=311.793    E(ANGL)=423.757    |
 | E(IMPR)=145.691    E(VDW )=10.282     E(CDIH)=1286.768   E(NOE )=25.453     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1518.443        E(kin)=761.862       temperature=950.152    |
 | Etotal =756.581    grad(E)=79.222     E(BOND)=180.194    E(ANGL)=333.149    |
 | E(IMPR)=116.646    E(VDW )=12.467     E(CDIH)=42.145     E(NOE )=71.979     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00016     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1522.682        E(kin)=761.862       temperature=950.152    |
 | Etotal =760.820    grad(E)=79.222     E(BOND)=180.194    E(ANGL)=333.149    |
 | E(IMPR)=116.646    E(VDW )=16.706     E(CDIH)=42.145     E(NOE )=71.979     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1480.967        E(kin)=709.535       temperature=884.893    |
 | Etotal =771.432    grad(E)=79.242     E(BOND)=205.313    E(ANGL)=335.781    |
 | E(IMPR)=70.254     E(VDW )=25.928     E(CDIH)=84.985     E(NOE )=49.172     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983214     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1490.202        E(kin)=709.535       temperature=884.893    |
 | Etotal =780.667    grad(E)=79.243     E(BOND)=205.313    E(ANGL)=335.781    |
 | E(IMPR)=70.254     E(VDW )=35.163     E(CDIH)=84.985     E(NOE )=49.172     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1396.230        E(kin)=651.435       temperature=812.434    |
 | Etotal =744.795    grad(E)=74.662     E(BOND)=191.595    E(ANGL)=315.355    |
 | E(IMPR)=76.958     E(VDW )=15.537     E(CDIH)=51.159     E(NOE )=94.191     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.955805     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1401.228        E(kin)=651.435       temperature=812.434    |
 | Etotal =749.793    grad(E)=74.661     E(BOND)=191.595    E(ANGL)=315.355    |
 | E(IMPR)=76.958     E(VDW )=20.536     E(CDIH)=51.159     E(NOE )=94.191     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1333.204        E(kin)=646.922       temperature=806.805    |
 | Etotal =686.282    grad(E)=73.691     E(BOND)=173.856    E(ANGL)=303.253    |
 | E(IMPR)=69.202     E(VDW )=21.394     E(CDIH)=43.139     E(NOE )=75.439     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00851     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1340.124        E(kin)=646.922       temperature=806.805    |
 | Etotal =693.203    grad(E)=73.697     E(BOND)=173.856    E(ANGL)=303.253    |
 | E(IMPR)=69.202     E(VDW )=28.314     E(CDIH)=43.139     E(NOE )=75.439     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1275.119        E(kin)=588.293       temperature=733.686    |
 | Etotal =686.826    grad(E)=77.286     E(BOND)=206.766    E(ANGL)=251.048    |
 | E(IMPR)=89.589     E(VDW )=22.043     E(CDIH)=33.971     E(NOE )=83.409     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.978249     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1281.898        E(kin)=588.293       temperature=733.686    |
 | Etotal =693.605    grad(E)=77.284     E(BOND)=206.766    E(ANGL)=251.048    |
 | E(IMPR)=89.589     E(VDW )=28.822     E(CDIH)=33.971     E(NOE )=83.409     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1231.696        E(kin)=558.694       temperature=696.772    |
 | Etotal =673.002    grad(E)=72.998     E(BOND)=181.944    E(ANGL)=303.304    |
 | E(IMPR)=73.143     E(VDW )=40.412     E(CDIH)=23.999     E(NOE )=50.200     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.995388     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1245.181        E(kin)=558.694       temperature=696.772    |
 | Etotal =686.487    grad(E)=73.005     E(BOND)=181.944    E(ANGL)=303.304    |
 | E(IMPR)=73.143     E(VDW )=53.897     E(CDIH)=23.999     E(NOE )=50.200     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1132.937        E(kin)=513.458       temperature=640.357    |
 | Etotal =619.479    grad(E)=73.597     E(BOND)=155.090    E(ANGL)=285.026    |
 | E(IMPR)=53.535     E(VDW )=31.990     E(CDIH)=22.682     E(NOE )=71.156     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.985164     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1142.715        E(kin)=513.458       temperature=640.357    |
 | Etotal =629.257    grad(E)=73.598     E(BOND)=155.090    E(ANGL)=285.026    |
 | E(IMPR)=53.535     E(VDW )=41.768     E(CDIH)=22.682     E(NOE )=71.156     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1025.764        E(kin)=470.437       temperature=586.703    |
 | Etotal =555.327    grad(E)=70.462     E(BOND)=167.710    E(ANGL)=212.417    |
 | E(IMPR)=64.412     E(VDW )=27.672     E(CDIH)=13.116     E(NOE )=70.000     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977838     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1033.368        E(kin)=470.437       temperature=586.703    |
 | Etotal =562.931    grad(E)=70.464     E(BOND)=167.710    E(ANGL)=212.417    |
 | E(IMPR)=64.412     E(VDW )=35.277     E(CDIH)=13.116     E(NOE )=70.000     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1009.941        E(kin)=450.436       temperature=561.759    |
 | Etotal =559.505    grad(E)=73.190     E(BOND)=155.535    E(ANGL)=220.998    |
 | E(IMPR)=55.618     E(VDW )=36.786     E(CDIH)=55.238     E(NOE )=35.329     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02138     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1020.157        E(kin)=450.436       temperature=561.759    |
 | Etotal =569.721    grad(E)=73.193     E(BOND)=155.535    E(ANGL)=220.998    |
 | E(IMPR)=55.618     E(VDW )=47.002     E(CDIH)=55.238     E(NOE )=35.329     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=917.794         E(kin)=396.106       temperature=494.002    |
 | Etotal =521.688    grad(E)=69.516     E(BOND)=131.622    E(ANGL)=225.597    |
 | E(IMPR)=58.198     E(VDW )=29.637     E(CDIH)=30.777     E(NOE )=45.857     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.988004     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=924.487         E(kin)=396.106       temperature=494.002    |
 | Etotal =528.380    grad(E)=69.517     E(BOND)=131.622    E(ANGL)=225.597    |
 | E(IMPR)=58.198     E(VDW )=36.329     E(CDIH)=30.777     E(NOE )=45.857     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=827.479         E(kin)=367.511       temperature=458.340    |
 | Etotal =459.967    grad(E)=63.273     E(BOND)=108.440    E(ANGL)=210.398    |
 | E(IMPR)=40.891     E(VDW )=28.980     E(CDIH)=18.555     E(NOE )=52.703     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01853     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=833.962         E(kin)=367.511       temperature=458.340    |
 | Etotal =466.450    grad(E)=63.296     E(BOND)=108.440    E(ANGL)=210.398    |
 | E(IMPR)=40.891     E(VDW )=35.463     E(CDIH)=18.555     E(NOE )=52.703     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=751.339         E(kin)=318.238       temperature=396.889    |
 | Etotal =433.101    grad(E)=59.584     E(BOND)=130.211    E(ANGL)=154.166    |
 | E(IMPR)=40.549     E(VDW )=31.854     E(CDIH)=13.028     E(NOE )=63.293     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992223     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=758.033         E(kin)=318.238       temperature=396.889    |
 | Etotal =439.795    grad(E)=59.614     E(BOND)=130.211    E(ANGL)=154.166    |
 | E(IMPR)=40.549     E(VDW )=38.548     E(CDIH)=13.028     E(NOE )=63.293     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=664.719         E(kin)=275.962       temperature=344.164    |
 | Etotal =388.758    grad(E)=56.029     E(BOND)=108.313    E(ANGL)=146.304    |
 | E(IMPR)=40.323     E(VDW )=25.156     E(CDIH)=24.219     E(NOE )=44.443     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983326     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=668.222         E(kin)=275.962       temperature=344.164    |
 | Etotal =392.260    grad(E)=56.048     E(BOND)=108.313    E(ANGL)=146.304    |
 | E(IMPR)=40.323     E(VDW )=28.659     E(CDIH)=24.219     E(NOE )=44.443     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=602.829         E(kin)=238.652       temperature=297.634    |
 | Etotal =364.177    grad(E)=52.695     E(BOND)=77.394     E(ANGL)=134.606    |
 | E(IMPR)=40.515     E(VDW )=27.042     E(CDIH)=34.412     E(NOE )=50.209     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.992113     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=605.864         E(kin)=238.652       temperature=297.634    |
 | Etotal =367.212    grad(E)=52.722     E(BOND)=77.394     E(ANGL)=134.606    |
 | E(IMPR)=40.515     E(VDW )=30.077     E(CDIH)=34.412     E(NOE )=50.209     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=513.244         E(kin)=209.246       temperature=260.960    |
 | Etotal =303.999    grad(E)=46.748     E(BOND)=65.720     E(ANGL)=115.724    |
 | E(IMPR)=35.214     E(VDW )=16.996     E(CDIH)=15.234     E(NOE )=55.111     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04384     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=513.734         E(kin)=209.246       temperature=260.960    |
 | Etotal =304.488    grad(E)=46.789     E(BOND)=65.720     E(ANGL)=115.724    |
 | E(IMPR)=35.214     E(VDW )=17.485     E(CDIH)=15.234     E(NOE )=55.111     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=423.487         E(kin)=162.480       temperature=202.637    |
 | Etotal =261.006    grad(E)=42.580     E(BOND)=57.648     E(ANGL)=99.851     |
 | E(IMPR)=23.126     E(VDW )=9.386      E(CDIH)=12.051     E(NOE )=58.945     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01318     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=423.042         E(kin)=162.480       temperature=202.637    |
 | Etotal =260.562    grad(E)=42.589     E(BOND)=57.648     E(ANGL)=99.851     |
 | E(IMPR)=23.126     E(VDW )=8.941      E(CDIH)=12.051     E(NOE )=58.945     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=342.527         E(kin)=123.121       temperature=153.549    |
 | Etotal =219.406    grad(E)=36.778     E(BOND)=45.815     E(ANGL)=74.753     |
 | E(IMPR)=22.307     E(VDW )=7.885      E(CDIH)=11.388     E(NOE )=57.257     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02366     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=341.994         E(kin)=123.121       temperature=153.549    |
 | Etotal =218.873    grad(E)=36.804     E(BOND)=45.815     E(ANGL)=74.753     |
 | E(IMPR)=22.307     E(VDW )=7.352      E(CDIH)=11.388     E(NOE )=57.257     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=258.974         E(kin)=82.936        temperature=103.433    |
 | Etotal =176.038    grad(E)=33.471     E(BOND)=30.697     E(ANGL)=57.952     |
 | E(IMPR)=12.423     E(VDW )=5.549      E(CDIH)=12.635     E(NOE )=56.783     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03433     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0001 -----------------------
 | Etotal =134.003    grad(E)=2.833      E(BOND)=6.462      E(ANGL)=23.254     |
 | E(IMPR)=3.151      E(VDW )=32.219     E(CDIH)=12.998     E(NOE )=55.921     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =129.132    grad(E)=1.841      E(BOND)=5.209      E(ANGL)=23.457     |
 | E(IMPR)=3.449      E(VDW )=27.474     E(CDIH)=12.474     E(NOE )=57.070     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =126.060    grad(E)=1.753      E(BOND)=5.036      E(ANGL)=23.638     |
 | E(IMPR)=3.204      E(VDW )=24.781     E(CDIH)=11.755     E(NOE )=57.647     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =123.838    grad(E)=1.554      E(BOND)=4.589      E(ANGL)=22.314     |
 | E(IMPR)=2.886      E(VDW )=24.468     E(CDIH)=11.414     E(NOE )=58.168     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0001 -----------------------
 | Etotal =122.393    grad(E)=1.334      E(BOND)=4.278      E(ANGL)=21.492     |
 | E(IMPR)=2.904      E(VDW )=23.722     E(CDIH)=11.583     E(NOE )=58.413     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =121.031    grad(E)=1.236      E(BOND)=4.327      E(ANGL)=21.667     |
 | E(IMPR)=2.939      E(VDW )=22.554     E(CDIH)=11.496     E(NOE )=58.048     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=    0.0000 -----------------------
 | Etotal =119.862    grad(E)=1.091      E(BOND)=4.418      E(ANGL)=21.274     |
 | E(IMPR)=2.961      E(VDW )=21.820     E(CDIH)=11.349     E(NOE )=58.041     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =119.060    grad(E)=0.906      E(BOND)=4.270      E(ANGL)=21.322     |
 | E(IMPR)=3.062      E(VDW )=21.330     E(CDIH)=11.636     E(NOE )=57.441     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.296    grad(E)=1.174      E(BOND)=4.231      E(ANGL)=21.241     |
 | E(IMPR)=2.931      E(VDW )=20.408     E(CDIH)=12.021     E(NOE )=57.464     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0001 -----------------------
 | Etotal =117.388    grad(E)=0.766      E(BOND)=4.269      E(ANGL)=21.366     |
 | E(IMPR)=3.007      E(VDW )=19.811     E(CDIH)=12.047     E(NOE )=56.888     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.749    grad(E)=0.784      E(BOND)=4.179      E(ANGL)=21.478     |
 | E(IMPR)=3.085      E(VDW )=19.092     E(CDIH)=12.116     E(NOE )=56.799     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.073    grad(E)=0.756      E(BOND)=4.248      E(ANGL)=21.486     |
 | E(IMPR)=3.041      E(VDW )=18.607     E(CDIH)=11.976     E(NOE )=56.716     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.570    grad(E)=0.696      E(BOND)=4.181      E(ANGL)=21.026     |
 | E(IMPR)=2.987      E(VDW )=18.702     E(CDIH)=11.879     E(NOE )=56.794     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.143    grad(E)=0.556      E(BOND)=4.052      E(ANGL)=20.985     |
 | E(IMPR)=2.942      E(VDW )=18.397     E(CDIH)=12.009     E(NOE )=56.757     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.833    grad(E)=0.623      E(BOND)=4.054      E(ANGL)=20.665     |
 | E(IMPR)=3.033      E(VDW )=18.396     E(CDIH)=12.246     E(NOE )=56.438     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.478    grad(E)=0.640      E(BOND)=4.049      E(ANGL)=20.652     |
 | E(IMPR)=2.968      E(VDW )=18.316     E(CDIH)=12.263     E(NOE )=56.230     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.223    grad(E)=0.626      E(BOND)=4.044      E(ANGL)=20.365     |
 | E(IMPR)=2.939      E(VDW )=18.243     E(CDIH)=12.302     E(NOE )=56.330     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.988    grad(E)=0.442      E(BOND)=4.113      E(ANGL)=20.440     |
 | E(IMPR)=2.944      E(VDW )=18.158     E(CDIH)=12.336     E(NOE )=55.997     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.832    grad(E)=0.343      E(BOND)=4.083      E(ANGL)=20.322     |
 | E(IMPR)=2.954      E(VDW )=18.269     E(CDIH)=12.375     E(NOE )=55.829     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.704    grad(E)=0.459      E(BOND)=4.020      E(ANGL)=20.436     |
 | E(IMPR)=2.932      E(VDW )=18.147     E(CDIH)=12.246     E(NOE )=55.923     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=   -0.0000 -----------------------
 | Etotal =113.458    grad(E)=0.443      E(BOND)=3.895      E(ANGL)=20.580     |
 | E(IMPR)=2.923      E(VDW )=18.027     E(CDIH)=12.167     E(NOE )=55.865     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.302    grad(E)=0.438      E(BOND)=4.029      E(ANGL)=20.533     |
 | E(IMPR)=2.909      E(VDW )=18.003     E(CDIH)=12.179     E(NOE )=55.648     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.135    grad(E)=0.472      E(BOND)=4.008      E(ANGL)=20.408     |
 | E(IMPR)=2.915      E(VDW )=17.829     E(CDIH)=12.211     E(NOE )=55.765     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.933    grad(E)=0.448      E(BOND)=3.961      E(ANGL)=20.075     |
 | E(IMPR)=2.910      E(VDW )=17.764     E(CDIH)=12.405     E(NOE )=55.820     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.695    grad(E)=0.531      E(BOND)=4.008      E(ANGL)=20.077     |
 | E(IMPR)=2.871      E(VDW )=17.552     E(CDIH)=12.594     E(NOE )=55.593     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.439    grad(E)=0.510      E(BOND)=4.055      E(ANGL)=20.282     |
 | E(IMPR)=2.912      E(VDW )=17.046     E(CDIH)=12.472     E(NOE )=55.673     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.272    grad(E)=0.503      E(BOND)=3.925      E(ANGL)=20.258     |
 | E(IMPR)=2.902      E(VDW )=16.745     E(CDIH)=12.281     E(NOE )=56.162     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.151    grad(E)=0.358      E(BOND)=3.858      E(ANGL)=20.205     |
 | E(IMPR)=2.860      E(VDW )=16.812     E(CDIH)=12.171     E(NOE )=56.245     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.017    grad(E)=0.460      E(BOND)=3.959      E(ANGL)=20.124     |
 | E(IMPR)=2.861      E(VDW )=16.899     E(CDIH)=12.148     E(NOE )=56.027     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.824    grad(E)=0.309      E(BOND)=3.856      E(ANGL)=19.958     |
 | E(IMPR)=2.878      E(VDW )=16.873     E(CDIH)=12.014     E(NOE )=56.246     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.709    grad(E)=0.346      E(BOND)=3.758      E(ANGL)=19.821     |
 | E(IMPR)=2.848      E(VDW )=16.879     E(CDIH)=11.870     E(NOE )=56.534     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.610    grad(E)=0.309      E(BOND)=3.831      E(ANGL)=19.818     |
 | E(IMPR)=2.868      E(VDW )=16.781     E(CDIH)=11.638     E(NOE )=56.673     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.498    grad(E)=0.296      E(BOND)=3.799      E(ANGL)=19.999     |
 | E(IMPR)=2.839      E(VDW )=16.627     E(CDIH)=11.612     E(NOE )=56.620     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.414    grad(E)=0.247      E(BOND)=3.818      E(ANGL)=20.068     |
 | E(IMPR)=2.914      E(VDW )=16.435     E(CDIH)=11.608     E(NOE )=56.571     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.317    grad(E)=0.360      E(BOND)=3.862      E(ANGL)=19.871     |
 | E(IMPR)=2.843      E(VDW )=16.439     E(CDIH)=11.560     E(NOE )=56.741     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.240    grad(E)=0.265      E(BOND)=3.872      E(ANGL)=19.812     |
 | E(IMPR)=2.877      E(VDW )=16.318     E(CDIH)=11.531     E(NOE )=56.831     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.193    grad(E)=0.243      E(BOND)=3.796      E(ANGL)=19.722     |
 | E(IMPR)=2.867      E(VDW )=16.231     E(CDIH)=11.641     E(NOE )=56.936     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.115    grad(E)=0.408      E(BOND)=3.803      E(ANGL)=19.812     |
 | E(IMPR)=2.907      E(VDW )=16.088     E(CDIH)=11.774     E(NOE )=56.731     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.035    grad(E)=0.283      E(BOND)=3.794      E(ANGL)=19.780     |
 | E(IMPR)=2.880      E(VDW )=15.979     E(CDIH)=11.884     E(NOE )=56.718     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =110.961    grad(E)=0.315      E(BOND)=3.831      E(ANGL)=19.736     |
 | E(IMPR)=2.917      E(VDW )=15.983     E(CDIH)=12.010     E(NOE )=56.484     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.086 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.086  E(NOE)=  41.816

 NOEPRI: RMS diff. =   0.083,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.083,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.833681E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.276  Energy=    0.014 C=    1.000 Equil=  -70.065 Delta=   -6.789
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.021  Energy=    0.035 C=    1.000 Equil=  -31.762 Delta=  -10.741
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.866
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.86601     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.375301E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.511
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.511126     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.366
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.365951     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_98.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_98.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to    99.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  254324428.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.22586     -0.07776     -0.40256
         ang. mom. [amu A/ps]  : -12736.70192   3492.65099  13021.92990
         kin. ener. [Kcal/mol] :      7.04379
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1601.121        E(kin)=821.593       temperature=1024.645   |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1996.761        E(kin)=798.225       temperature=995.502    |
 | Etotal =1198.535   grad(E)=57.768     E(BOND)=237.237    E(ANGL)=381.372    |
 | E(IMPR)=105.305    E(VDW )=11.454     E(CDIH)=156.965    E(NOE )=306.203    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1880.333        E(kin)=828.135       temperature=1032.804   |
 | Etotal =1052.199   grad(E)=57.117     E(BOND)=195.758    E(ANGL)=347.845    |
 | E(IMPR)=97.080     E(VDW )=14.100     E(CDIH)=125.438    E(NOE )=271.978    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1772.547        E(kin)=815.026       temperature=1016.456   |
 | Etotal =957.520    grad(E)=55.275     E(BOND)=202.201    E(ANGL)=376.112    |
 | E(IMPR)=110.024    E(VDW )=17.514     E(CDIH)=96.822     E(NOE )=154.848    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1770.906        E(kin)=804.729       temperature=1003.613   |
 | Etotal =966.177    grad(E)=55.172     E(BOND)=190.853    E(ANGL)=379.660    |
 | E(IMPR)=95.556     E(VDW )=20.669     E(CDIH)=108.801    E(NOE )=170.638    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1734.221        E(kin)=832.140       temperature=1037.799   |
 | Etotal =902.081    grad(E)=53.370     E(BOND)=188.102    E(ANGL)=343.520    |
 | E(IMPR)=102.615    E(VDW )=21.101     E(CDIH)=95.400     E(NOE )=151.344    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1713.044        E(kin)=831.251       temperature=1036.690   |
 | Etotal =881.794    grad(E)=53.267     E(BOND)=168.020    E(ANGL)=359.493    |
 | E(IMPR)=81.957     E(VDW )=19.264     E(CDIH)=106.768    E(NOE )=146.291    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1689.306        E(kin)=806.855       temperature=1006.266   |
 | Etotal =882.451    grad(E)=53.560     E(BOND)=190.294    E(ANGL)=349.657    |
 | E(IMPR)=78.340     E(VDW )=18.517     E(CDIH)=115.813    E(NOE )=129.830    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1722.084        E(kin)=779.067       temperature=971.610    |
 | Etotal =943.017    grad(E)=55.750     E(BOND)=220.482    E(ANGL)=328.855    |
 | E(IMPR)=98.858     E(VDW )=19.939     E(CDIH)=117.738    E(NOE )=157.145    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1782.998        E(kin)=815.066       temperature=1016.505   |
 | Etotal =967.932    grad(E)=56.756     E(BOND)=193.400    E(ANGL)=394.526    |
 | E(IMPR)=87.336     E(VDW )=21.747     E(CDIH)=91.492     E(NOE )=179.431    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1760.784        E(kin)=795.467       temperature=992.063    |
 | Etotal =965.317    grad(E)=56.091     E(BOND)=189.911    E(ANGL)=384.648    |
 | E(IMPR)=102.698    E(VDW )=20.133     E(CDIH)=88.473     E(NOE )=179.453    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1731.083        E(kin)=788.679       temperature=983.597    |
 | Etotal =942.404    grad(E)=56.843     E(BOND)=181.893    E(ANGL)=395.202    |
 | E(IMPR)=73.147     E(VDW )=20.434     E(CDIH)=105.613    E(NOE )=166.115    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1774.771        E(kin)=799.218       temperature=996.740    |
 | Etotal =975.554    grad(E)=55.549     E(BOND)=210.124    E(ANGL)=403.270    |
 | E(IMPR)=92.274     E(VDW )=16.880     E(CDIH)=103.523    E(NOE )=149.483    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1731.562        E(kin)=852.129       temperature=1062.728   |
 | Etotal =879.434    grad(E)=56.080     E(BOND)=189.729    E(ANGL)=360.157    |
 | E(IMPR)=78.986     E(VDW )=15.004     E(CDIH)=94.084     E(NOE )=141.474    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1701.057        E(kin)=784.211       temperature=978.024    |
 | Etotal =916.846    grad(E)=55.521     E(BOND)=188.166    E(ANGL)=385.456    |
 | E(IMPR)=81.997     E(VDW )=14.839     E(CDIH)=119.920    E(NOE )=126.468    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1702.539        E(kin)=843.300       temperature=1051.717   |
 | Etotal =859.239    grad(E)=53.142     E(BOND)=196.671    E(ANGL)=327.833    |
 | E(IMPR)=81.928     E(VDW )=15.343     E(CDIH)=112.927    E(NOE )=124.537    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1704.468        E(kin)=772.699       temperature=963.667    |
 | Etotal =931.769    grad(E)=57.243     E(BOND)=211.156    E(ANGL)=344.800    |
 | E(IMPR)=89.483     E(VDW )=16.068     E(CDIH)=117.993    E(NOE )=152.270    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1709.874        E(kin)=798.662       temperature=996.047    |
 | Etotal =911.212    grad(E)=55.232     E(BOND)=193.996    E(ANGL)=331.344    |
 | E(IMPR)=88.369     E(VDW )=15.786     E(CDIH)=132.048    E(NOE )=149.669    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1689.115        E(kin)=793.873       temperature=990.075    |
 | Etotal =895.242    grad(E)=56.112     E(BOND)=198.038    E(ANGL)=324.346    |
 | E(IMPR)=91.757     E(VDW )=18.400     E(CDIH)=125.900    E(NOE )=136.801    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1746.191        E(kin)=801.799       temperature=999.960    |
 | Etotal =944.391    grad(E)=56.157     E(BOND)=205.805    E(ANGL)=371.372    |
 | E(IMPR)=88.878     E(VDW )=19.202     E(CDIH)=128.643    E(NOE )=130.490    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1723.566        E(kin)=799.422       temperature=996.995    |
 | Etotal =924.144    grad(E)=56.582     E(BOND)=207.808    E(ANGL)=343.481    |
 | E(IMPR)=78.627     E(VDW )=21.264     E(CDIH)=134.405    E(NOE )=138.559    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1686.367        E(kin)=841.643       temperature=1049.651   |
 | Etotal =844.724    grad(E)=52.675     E(BOND)=176.890    E(ANGL)=337.293    |
 | E(IMPR)=64.753     E(VDW )=22.400     E(CDIH)=129.698    E(NOE )=113.690    |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1678.369        E(kin)=790.862       temperature=986.319    |
 | Etotal =887.507    grad(E)=54.962     E(BOND)=195.256    E(ANGL)=342.878    |
 | E(IMPR)=73.151     E(VDW )=22.095     E(CDIH)=138.338    E(NOE )=115.788    |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1727.718        E(kin)=823.414       temperature=1026.916   |
 | Etotal =904.304    grad(E)=56.640     E(BOND)=202.894    E(ANGL)=350.842    |
 | E(IMPR)=78.601     E(VDW )=21.203     E(CDIH)=131.641    E(NOE )=119.123    |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1696.579        E(kin)=797.985       temperature=995.202    |
 | Etotal =898.595    grad(E)=53.749     E(BOND)=182.867    E(ANGL)=397.890    |
 | E(IMPR)=89.168     E(VDW )=22.500     E(CDIH)=98.014     E(NOE )=108.155    |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1626.538        E(kin)=815.907       temperature=1017.554   |
 | Etotal =810.631    grad(E)=54.913     E(BOND)=196.407    E(ANGL)=341.378    |
 | E(IMPR)=75.984     E(VDW )=24.735     E(CDIH)=120.715    E(NOE )=51.412     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1624.501        E(kin)=783.719       temperature=977.411    |
 | Etotal =840.782    grad(E)=56.188     E(BOND)=206.747    E(ANGL)=365.297    |
 | E(IMPR)=102.050    E(VDW )=28.563     E(CDIH)=116.219    E(NOE )=21.906     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1586.544        E(kin)=825.501       temperature=1029.519   |
 | Etotal =761.043    grad(E)=53.793     E(BOND)=192.908    E(ANGL)=312.035    |
 | E(IMPR)=82.354     E(VDW )=30.118     E(CDIH)=106.083    E(NOE )=37.544     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1590.876        E(kin)=807.327       temperature=1006.854   |
 | Etotal =783.548    grad(E)=56.995     E(BOND)=190.399    E(ANGL)=330.243    |
 | E(IMPR)=97.948     E(VDW )=32.221     E(CDIH)=93.795     E(NOE )=38.943     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1622.891        E(kin)=791.298       temperature=986.864    |
 | Etotal =831.593    grad(E)=57.977     E(BOND)=237.751    E(ANGL)=363.429    |
 | E(IMPR)=85.185     E(VDW )=32.561     E(CDIH)=63.984     E(NOE )=48.683     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1548.896        E(kin)=821.629       temperature=1024.690   |
 | Etotal =727.267    grad(E)=55.220     E(BOND)=205.604    E(ANGL)=292.975    |
 | E(IMPR)=72.156     E(VDW )=34.734     E(CDIH)=66.096     E(NOE )=55.702     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1546.567        E(kin)=775.481       temperature=967.136    |
 | Etotal =771.087    grad(E)=56.144     E(BOND)=208.256    E(ANGL)=344.854    |
 | E(IMPR)=84.213     E(VDW )=35.270     E(CDIH)=72.526     E(NOE )=25.966     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1529.190        E(kin)=793.920       temperature=990.133    |
 | Etotal =735.270    grad(E)=55.240     E(BOND)=183.422    E(ANGL)=334.316    |
 | E(IMPR)=83.873     E(VDW )=38.426     E(CDIH)=70.723     E(NOE )=24.509     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1565.849        E(kin)=772.051       temperature=962.859    |
 | Etotal =793.798    grad(E)=56.941     E(BOND)=188.877    E(ANGL)=359.957    |
 | E(IMPR)=91.745     E(VDW )=39.838     E(CDIH)=86.004     E(NOE )=27.377     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1637.856        E(kin)=831.448       temperature=1036.937   |
 | Etotal =806.408    grad(E)=58.896     E(BOND)=236.005    E(ANGL)=327.121    |
 | E(IMPR)=75.702     E(VDW )=39.718     E(CDIH)=85.149     E(NOE )=42.713     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1614.013        E(kin)=786.263       temperature=980.584    |
 | Etotal =827.750    grad(E)=57.534     E(BOND)=229.157    E(ANGL)=368.017    |
 | E(IMPR)=83.880     E(VDW )=34.963     E(CDIH)=80.346     E(NOE )=31.388     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1638.127        E(kin)=790.485       temperature=985.849    |
 | Etotal =847.643    grad(E)=54.869     E(BOND)=208.453    E(ANGL)=380.598    |
 | E(IMPR)=88.989     E(VDW )=34.436     E(CDIH)=91.420     E(NOE )=43.747     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1618.966        E(kin)=812.269       temperature=1013.018   |
 | Etotal =806.697    grad(E)=57.996     E(BOND)=209.863    E(ANGL)=346.905    |
 | E(IMPR)=68.612     E(VDW )=33.571     E(CDIH)=112.935    E(NOE )=34.812     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1611.086        E(kin)=830.756       temperature=1036.073   |
 | Etotal =780.330    grad(E)=56.650     E(BOND)=220.858    E(ANGL)=306.628    |
 | E(IMPR)=87.931     E(VDW )=37.008     E(CDIH)=92.812     E(NOE )=35.093     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1647.768        E(kin)=781.756       temperature=974.963    |
 | Etotal =866.012    grad(E)=60.842     E(BOND)=236.952    E(ANGL)=376.734    |
 | E(IMPR)=89.141     E(VDW )=37.120     E(CDIH)=83.349     E(NOE )=42.716     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1620.729        E(kin)=773.388       temperature=964.527    |
 | Etotal =847.341    grad(E)=58.142     E(BOND)=228.957    E(ANGL)=368.149    |
 | E(IMPR)=95.778     E(VDW )=37.290     E(CDIH)=76.581     E(NOE )=40.586     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1649.602        E(kin)=769.103       temperature=959.183    |
 | Etotal =880.499    grad(E)=57.119     E(BOND)=211.834    E(ANGL)=430.557    |
 | E(IMPR)=101.709    E(VDW )=35.883     E(CDIH)=75.447     E(NOE )=25.069     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1626.547        E(kin)=805.082       temperature=1004.053   |
 | Etotal =821.466    grad(E)=57.278     E(BOND)=228.718    E(ANGL)=338.558    |
 | E(IMPR)=99.429     E(VDW )=38.429     E(CDIH)=81.407     E(NOE )=34.926     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1624.292        E(kin)=802.010       temperature=1000.222   |
 | Etotal =822.282    grad(E)=58.238     E(BOND)=209.303    E(ANGL)=404.642    |
 | E(IMPR)=63.792     E(VDW )=37.221     E(CDIH)=78.451     E(NOE )=28.873     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1617.546        E(kin)=802.782       temperature=1001.185   |
 | Etotal =814.765    grad(E)=59.197     E(BOND)=241.342    E(ANGL)=354.991    |
 | E(IMPR)=72.940     E(VDW )=36.220     E(CDIH)=73.267     E(NOE )=36.004     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1584.029        E(kin)=834.352       temperature=1040.558   |
 | Etotal =749.676    grad(E)=57.321     E(BOND)=218.411    E(ANGL)=349.645    |
 | E(IMPR)=57.726     E(VDW )=36.506     E(CDIH)=65.475     E(NOE )=21.913     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1613.215        E(kin)=792.867       temperature=988.820    |
 | Etotal =820.348    grad(E)=58.836     E(BOND)=222.114    E(ANGL)=368.098    |
 | E(IMPR)=82.557     E(VDW )=38.592     E(CDIH)=83.132     E(NOE )=25.856     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1634.520        E(kin)=781.172       temperature=974.235    |
 | Etotal =853.348    grad(E)=59.386     E(BOND)=260.874    E(ANGL)=363.423    |
 | E(IMPR)=86.446     E(VDW )=41.251     E(CDIH)=76.415     E(NOE )=24.938     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1611.897        E(kin)=792.508       temperature=988.372    |
 | Etotal =819.389    grad(E)=60.008     E(BOND)=231.133    E(ANGL)=357.245    |
 | E(IMPR)=92.167     E(VDW )=39.578     E(CDIH)=81.850     E(NOE )=17.417     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1640.210        E(kin)=803.664       temperature=1002.285   |
 | Etotal =836.546    grad(E)=60.193     E(BOND)=208.724    E(ANGL)=370.713    |
 | E(IMPR)=105.493    E(VDW )=40.217     E(CDIH)=86.451     E(NOE )=24.949     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1635.964        E(kin)=815.105       temperature=1016.554   |
 | Etotal =820.859    grad(E)=58.768     E(BOND)=228.702    E(ANGL)=370.573    |
 | E(IMPR)=76.750     E(VDW )=39.129     E(CDIH)=79.190     E(NOE )=26.515     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1600.960        E(kin)=815.587       temperature=1017.155   |
 | Etotal =785.373    grad(E)=58.770     E(BOND)=210.555    E(ANGL)=363.018    |
 | E(IMPR)=80.026     E(VDW )=36.072     E(CDIH)=73.574     E(NOE )=22.128     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1593.211        E(kin)=809.525       temperature=1009.595   |
 | Etotal =783.686    grad(E)=57.228     E(BOND)=243.931    E(ANGL)=331.421    |
 | E(IMPR)=75.157     E(VDW )=33.807     E(CDIH)=73.174     E(NOE )=26.196     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1623.718        E(kin)=806.128       temperature=1005.358   |
 | Etotal =817.590    grad(E)=59.956     E(BOND)=240.609    E(ANGL)=363.533    |
 | E(IMPR)=84.304     E(VDW )=30.105     E(CDIH)=81.767     E(NOE )=17.273     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1573.494        E(kin)=807.261       temperature=1006.771   |
 | Etotal =766.233    grad(E)=56.656     E(BOND)=209.167    E(ANGL)=370.322    |
 | E(IMPR)=67.743     E(VDW )=27.460     E(CDIH)=71.949     E(NOE )=19.592     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1588.266        E(kin)=791.906       temperature=987.622    |
 | Etotal =796.359    grad(E)=59.369     E(BOND)=234.965    E(ANGL)=338.150    |
 | E(IMPR)=105.971    E(VDW )=24.971     E(CDIH)=73.275     E(NOE )=19.026     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1609.524        E(kin)=774.253       temperature=965.606    |
 | Etotal =835.271    grad(E)=60.755     E(BOND)=225.641    E(ANGL)=365.791    |
 | E(IMPR)=100.646    E(VDW )=23.134     E(CDIH)=88.304     E(NOE )=31.755     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1635.763        E(kin)=788.186       temperature=982.983    |
 | Etotal =847.577    grad(E)=60.008     E(BOND)=254.113    E(ANGL)=361.460    |
 | E(IMPR)=95.143     E(VDW )=21.322     E(CDIH)=89.390     E(NOE )=26.148     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1625.240        E(kin)=820.902       temperature=1023.783   |
 | Etotal =804.338    grad(E)=57.367     E(BOND)=212.457    E(ANGL)=359.938    |
 | E(IMPR)=110.342    E(VDW )=21.451     E(CDIH)=63.914     E(NOE )=36.235     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1627.014        E(kin)=810.202       temperature=1010.440   |
 | Etotal =816.812    grad(E)=57.318     E(BOND)=234.982    E(ANGL)=366.881    |
 | E(IMPR)=65.504     E(VDW )=21.934     E(CDIH)=78.277     E(NOE )=49.235     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1643.473        E(kin)=811.661       temperature=1012.259   |
 | Etotal =831.812    grad(E)=57.924     E(BOND)=220.207    E(ANGL)=377.797    |
 | E(IMPR)=89.799     E(VDW )=22.564     E(CDIH)=79.075     E(NOE )=42.370     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1627.794        E(kin)=815.393       temperature=1016.913   |
 | Etotal =812.401    grad(E)=56.417     E(BOND)=220.560    E(ANGL)=354.440    |
 | E(IMPR)=107.172    E(VDW )=22.538     E(CDIH)=67.676     E(NOE )=40.014     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1610.610        E(kin)=850.756       temperature=1061.016   |
 | Etotal =759.854    grad(E)=56.618     E(BOND)=201.997    E(ANGL)=361.587    |
 | E(IMPR)=77.106     E(VDW )=20.572     E(CDIH)=74.587     E(NOE )=24.004     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1617.333        E(kin)=829.394       temperature=1034.375   |
 | Etotal =787.939    grad(E)=55.798     E(BOND)=213.626    E(ANGL)=360.541    |
 | E(IMPR)=76.249     E(VDW )=24.063     E(CDIH)=86.676     E(NOE )=26.784     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1633.559        E(kin)=796.550       temperature=993.414    |
 | Etotal =837.008    grad(E)=60.029     E(BOND)=217.152    E(ANGL)=397.927    |
 | E(IMPR)=71.008     E(VDW )=27.626     E(CDIH)=80.621     E(NOE )=42.675     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1630.537        E(kin)=798.837       temperature=996.265    |
 | Etotal =831.700    grad(E)=58.617     E(BOND)=214.168    E(ANGL)=381.961    |
 | E(IMPR)=77.724     E(VDW )=27.759     E(CDIH)=90.204     E(NOE )=39.885     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1646.518        E(kin)=782.919       temperature=976.414    |
 | Etotal =863.599    grad(E)=60.156     E(BOND)=283.591    E(ANGL)=345.607    |
 | E(IMPR)=80.120     E(VDW )=26.999     E(CDIH)=73.302     E(NOE )=53.981     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1621.074        E(kin)=795.254       temperature=991.797    |
 | Etotal =825.820    grad(E)=59.410     E(BOND)=234.229    E(ANGL)=372.941    |
 | E(IMPR)=94.975     E(VDW )=25.980     E(CDIH)=60.623     E(NOE )=37.072     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1636.007        E(kin)=822.736       temperature=1026.071   |
 | Etotal =813.271    grad(E)=59.399     E(BOND)=236.887    E(ANGL)=361.288    |
 | E(IMPR)=103.970    E(VDW )=27.409     E(CDIH)=59.559     E(NOE )=24.159     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1606.895        E(kin)=781.860       temperature=975.093    |
 | Etotal =825.035    grad(E)=60.961     E(BOND)=238.168    E(ANGL)=368.426    |
 | E(IMPR)=115.255    E(VDW )=29.270     E(CDIH)=58.563     E(NOE )=15.353     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1594.960        E(kin)=858.335       temperature=1070.468   |
 | Etotal =736.625    grad(E)=58.003     E(BOND)=218.000    E(ANGL)=330.873    |
 | E(IMPR)=75.822     E(VDW )=28.575     E(CDIH)=64.485     E(NOE )=18.870     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1624.820        E(kin)=810.924       temperature=1011.339   |
 | Etotal =813.896    grad(E)=58.643     E(BOND)=237.673    E(ANGL)=359.104    |
 | E(IMPR)=86.939     E(VDW )=30.176     E(CDIH)=68.013     E(NOE )=31.990     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1614.200        E(kin)=784.163       temperature=977.965    |
 | Etotal =830.037    grad(E)=62.562     E(BOND)=248.122    E(ANGL)=362.095    |
 | E(IMPR)=109.901    E(VDW )=34.566     E(CDIH)=52.273     E(NOE )=23.079     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1615.554        E(kin)=768.573       temperature=958.521    |
 | Etotal =846.981    grad(E)=59.110     E(BOND)=197.180    E(ANGL)=407.700    |
 | E(IMPR)=116.526    E(VDW )=38.971     E(CDIH)=45.859     E(NOE )=40.744     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1668.807        E(kin)=812.895       temperature=1013.798   |
 | Etotal =855.912    grad(E)=58.812     E(BOND)=211.760    E(ANGL)=423.752    |
 | E(IMPR)=104.118    E(VDW )=39.462     E(CDIH)=44.077     E(NOE )=32.744     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1630.510        E(kin)=782.526       temperature=975.923    |
 | Etotal =847.984    grad(E)=60.805     E(BOND)=216.221    E(ANGL)=407.495    |
 | E(IMPR)=108.497    E(VDW )=43.316     E(CDIH)=43.958     E(NOE )=28.497     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1630.542        E(kin)=798.715       temperature=996.114    |
 | Etotal =831.827    grad(E)=59.494     E(BOND)=245.323    E(ANGL)=388.264    |
 | E(IMPR)=89.702     E(VDW )=44.738     E(CDIH)=41.356     E(NOE )=22.445     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1605.893        E(kin)=798.381       temperature=995.697    |
 | Etotal =807.511    grad(E)=59.353     E(BOND)=247.698    E(ANGL)=363.744    |
 | E(IMPR)=90.427     E(VDW )=48.600     E(CDIH)=35.570     E(NOE )=21.472     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1614.189        E(kin)=789.790       temperature=984.983    |
 | Etotal =824.399    grad(E)=58.588     E(BOND)=219.203    E(ANGL)=394.101    |
 | E(IMPR)=108.709    E(VDW )=50.805     E(CDIH)=41.065     E(NOE )=10.514     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1636.969        E(kin)=797.493       temperature=994.589    |
 | Etotal =839.477    grad(E)=59.902     E(BOND)=228.724    E(ANGL)=410.923    |
 | E(IMPR)=92.853     E(VDW )=52.217     E(CDIH)=39.276     E(NOE )=15.483     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1620.497        E(kin)=823.927       temperature=1027.556   |
 | Etotal =796.569    grad(E)=60.346     E(BOND)=241.461    E(ANGL)=376.864    |
 | E(IMPR)=71.329     E(VDW )=53.927     E(CDIH)=42.795     E(NOE )=10.192     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1603.690        E(kin)=817.850       temperature=1019.978   |
 | Etotal =785.839    grad(E)=59.289     E(BOND)=215.545    E(ANGL)=388.578    |
 | E(IMPR)=67.779     E(VDW )=51.432     E(CDIH)=45.633     E(NOE )=16.873     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1586.197        E(kin)=836.299       temperature=1042.986   |
 | Etotal =749.898    grad(E)=58.088     E(BOND)=217.556    E(ANGL)=346.641    |
 | E(IMPR)=72.717     E(VDW )=49.648     E(CDIH)=37.772     E(NOE )=25.565     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1570.916        E(kin)=841.396       temperature=1049.342   |
 | Etotal =729.521    grad(E)=58.568     E(BOND)=247.069    E(ANGL)=321.154    |
 | E(IMPR)=65.046     E(VDW )=46.367     E(CDIH)=27.695     E(NOE )=22.190     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1580.770        E(kin)=797.334       temperature=994.391    |
 | Etotal =783.436    grad(E)=59.745     E(BOND)=202.152    E(ANGL)=385.250    |
 | E(IMPR)=108.083    E(VDW )=45.322     E(CDIH)=26.464     E(NOE )=16.167     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1585.187        E(kin)=788.206       temperature=983.006    |
 | Etotal =796.982    grad(E)=60.141     E(BOND)=210.854    E(ANGL)=403.192    |
 | E(IMPR)=94.775     E(VDW )=44.695     E(CDIH)=33.958     E(NOE )=9.508      |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1606.439        E(kin)=773.354       temperature=964.485    |
 | Etotal =833.084    grad(E)=60.308     E(BOND)=273.113    E(ANGL)=374.646    |
 | E(IMPR)=74.461     E(VDW )=44.557     E(CDIH)=48.391     E(NOE )=17.916     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1596.612        E(kin)=794.314       temperature=990.624    |
 | Etotal =802.298    grad(E)=61.748     E(BOND)=252.265    E(ANGL)=365.369    |
 | E(IMPR)=78.057     E(VDW )=41.730     E(CDIH)=45.582     E(NOE )=19.296     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1565.451        E(kin)=863.415       temperature=1076.804   |
 | Etotal =702.036    grad(E)=56.506     E(BOND)=192.839    E(ANGL)=338.479    |
 | E(IMPR)=74.667     E(VDW )=37.574     E(CDIH)=39.055     E(NOE )=19.421     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1558.866        E(kin)=799.751       temperature=997.405    |
 | Etotal =759.115    grad(E)=60.926     E(BOND)=251.597    E(ANGL)=356.305    |
 | E(IMPR)=60.659     E(VDW )=32.483     E(CDIH)=34.741     E(NOE )=23.330     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1567.890        E(kin)=830.196       temperature=1035.374   |
 | Etotal =737.694    grad(E)=57.825     E(BOND)=204.949    E(ANGL)=366.588    |
 | E(IMPR)=84.073     E(VDW )=26.720     E(CDIH)=38.383     E(NOE )=16.981     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1608.780        E(kin)=827.869       temperature=1032.472   |
 | Etotal =780.911    grad(E)=59.162     E(BOND)=223.181    E(ANGL)=373.156    |
 | E(IMPR)=96.400     E(VDW )=24.241     E(CDIH)=49.743     E(NOE )=14.191     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1584.020        E(kin)=824.670       temperature=1028.483   |
 | Etotal =759.349    grad(E)=60.628     E(BOND)=222.166    E(ANGL)=347.643    |
 | E(IMPR)=89.277     E(VDW )=23.614     E(CDIH)=69.731     E(NOE )=6.918      |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1601.213        E(kin)=806.055       temperature=1005.268   |
 | Etotal =795.157    grad(E)=62.280     E(BOND)=230.349    E(ANGL)=368.617    |
 | E(IMPR)=79.633     E(VDW )=19.551     E(CDIH)=81.853     E(NOE )=15.155     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1527.747        E(kin)=794.056       temperature=990.302    |
 | Etotal =733.691    grad(E)=62.259     E(BOND)=248.614    E(ANGL)=330.160    |
 | E(IMPR)=79.298     E(VDW )=15.642     E(CDIH)=46.235     E(NOE )=13.743     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1583.352        E(kin)=769.189       temperature=959.290    |
 | Etotal =814.162    grad(E)=61.743     E(BOND)=237.839    E(ANGL)=399.913    |
 | E(IMPR)=82.923     E(VDW )=14.888     E(CDIH)=47.623     E(NOE )=30.976     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1577.036        E(kin)=782.506       temperature=975.898    |
 | Etotal =794.531    grad(E)=62.021     E(BOND)=239.014    E(ANGL)=376.129    |
 | E(IMPR)=84.034     E(VDW )=14.985     E(CDIH)=54.224     E(NOE )=26.145     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1630.086        E(kin)=832.943       temperature=1038.801   |
 | Etotal =797.142    grad(E)=61.593     E(BOND)=221.176    E(ANGL)=372.526    |
 | E(IMPR)=93.882     E(VDW )=18.209     E(CDIH)=56.299     E(NOE )=35.051     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1622.210        E(kin)=788.713       temperature=983.640    |
 | Etotal =833.497    grad(E)=64.062     E(BOND)=250.309    E(ANGL)=394.598    |
 | E(IMPR)=99.343     E(VDW )=18.610     E(CDIH)=50.245     E(NOE )=20.391     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1596.140        E(kin)=787.998       temperature=982.747    |
 | Etotal =808.142    grad(E)=62.939     E(BOND)=258.895    E(ANGL)=363.772    |
 | E(IMPR)=89.165     E(VDW )=20.055     E(CDIH)=50.266     E(NOE )=25.990     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1563.810        E(kin)=779.155       temperature=971.719    |
 | Etotal =784.656    grad(E)=60.321     E(BOND)=247.887    E(ANGL)=365.860    |
 | E(IMPR)=85.434     E(VDW )=19.522     E(CDIH)=42.492     E(NOE )=23.460     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1571.477        E(kin)=816.832       temperature=1018.707   |
 | Etotal =754.645    grad(E)=63.278     E(BOND)=258.468    E(ANGL)=331.565    |
 | E(IMPR)=84.114     E(VDW )=17.254     E(CDIH)=43.050     E(NOE )=20.194     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1561.950        E(kin)=820.379       temperature=1023.132   |
 | Etotal =741.571    grad(E)=61.815     E(BOND)=246.462    E(ANGL)=369.323    |
 | E(IMPR)=55.151     E(VDW )=15.544     E(CDIH)=32.302     E(NOE )=22.790     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1557.997        E(kin)=784.749       temperature=978.696    |
 | Etotal =773.248    grad(E)=62.382     E(BOND)=270.886    E(ANGL)=332.667    |
 | E(IMPR)=69.067     E(VDW )=17.100     E(CDIH)=58.259     E(NOE )=25.268     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1591.250        E(kin)=806.273       temperature=1005.539   |
 | Etotal =784.977    grad(E)=64.775     E(BOND)=248.718    E(ANGL)=377.507    |
 | E(IMPR)=65.572     E(VDW )=17.726     E(CDIH)=61.366     E(NOE )=14.089     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1598.544        E(kin)=772.193       temperature=963.036    |
 | Etotal =826.351    grad(E)=64.541     E(BOND)=254.352    E(ANGL)=395.710    |
 | E(IMPR)=80.730     E(VDW )=20.074     E(CDIH)=50.035     E(NOE )=25.449     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1620.916        E(kin)=789.653       temperature=984.811    |
 | Etotal =831.263    grad(E)=64.107     E(BOND)=241.466    E(ANGL)=367.898    |
 | E(IMPR)=131.248    E(VDW )=20.437     E(CDIH)=52.090     E(NOE )=18.125     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1610.929        E(kin)=809.425       temperature=1009.471   |
 | Etotal =801.504    grad(E)=62.675     E(BOND)=241.245    E(ANGL)=376.656    |
 | E(IMPR)=89.410     E(VDW )=18.797     E(CDIH)=51.510     E(NOE )=23.886     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1572.205        E(kin)=798.838       temperature=996.267    |
 | Etotal =773.367    grad(E)=63.508     E(BOND)=251.075    E(ANGL)=347.036    |
 | E(IMPR)=93.743     E(VDW )=18.307     E(CDIH)=49.407     E(NOE )=13.798     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1621.045        E(kin)=785.322       temperature=979.410    |
 | Etotal =835.723    grad(E)=63.798     E(BOND)=265.576    E(ANGL)=384.160    |
 | E(IMPR)=96.989     E(VDW )=18.817     E(CDIH)=44.757     E(NOE )=25.424     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1588.842        E(kin)=819.507       temperature=1022.044   |
 | Etotal =769.335    grad(E)=62.724     E(BOND)=250.014    E(ANGL)=360.983    |
 | E(IMPR)=70.346     E(VDW )=18.028     E(CDIH)=52.863     E(NOE )=17.100     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1603.516        E(kin)=778.268       temperature=970.613    |
 | Etotal =825.248    grad(E)=61.348     E(BOND)=267.925    E(ANGL)=360.067    |
 | E(IMPR)=99.853     E(VDW )=16.380     E(CDIH)=56.623     E(NOE )=24.401     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1613.423        E(kin)=825.967       temperature=1030.101   |
 | Etotal =787.455    grad(E)=64.339     E(BOND)=268.609    E(ANGL)=342.671    |
 | E(IMPR)=76.317     E(VDW )=15.155     E(CDIH)=61.227     E(NOE )=23.475     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1576.118        E(kin)=780.150       temperature=972.960    |
 | Etotal =795.967    grad(E)=63.785     E(BOND)=261.666    E(ANGL)=390.290    |
 | E(IMPR)=69.554     E(VDW )=16.309     E(CDIH)=46.119     E(NOE )=12.029     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1586.727        E(kin)=795.441       temperature=992.029    |
 | Etotal =791.286    grad(E)=63.856     E(BOND)=253.764    E(ANGL)=376.300    |
 | E(IMPR)=91.221     E(VDW )=16.851     E(CDIH)=37.572     E(NOE )=15.577     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1544.364        E(kin)=809.046       temperature=1008.997   |
 | Etotal =735.318    grad(E)=63.240     E(BOND)=241.403    E(ANGL)=351.443    |
 | E(IMPR)=73.604     E(VDW )=16.102     E(CDIH)=36.384     E(NOE )=16.382     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1578.547        E(kin)=859.445       temperature=1071.852   |
 | Etotal =719.102    grad(E)=59.072     E(BOND)=226.157    E(ANGL)=323.549    |
 | E(IMPR)=93.409     E(VDW )=16.930     E(CDIH)=31.707     E(NOE )=27.350     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1558.933        E(kin)=781.975       temperature=975.236    |
 | Etotal =776.958    grad(E)=62.614     E(BOND)=245.206    E(ANGL)=372.301    |
 | E(IMPR)=89.383     E(VDW )=18.161     E(CDIH)=25.829     E(NOE )=26.078     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1581.077        E(kin)=784.843       temperature=978.812    |
 | Etotal =796.234    grad(E)=61.021     E(BOND)=234.852    E(ANGL)=430.139    |
 | E(IMPR)=68.763     E(VDW )=18.763     E(CDIH)=29.676     E(NOE )=14.042     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1568.399        E(kin)=784.301       temperature=978.137    |
 | Etotal =784.098    grad(E)=61.274     E(BOND)=260.173    E(ANGL)=357.584    |
 | E(IMPR)=99.585     E(VDW )=19.030     E(CDIH)=29.569     E(NOE )=18.157     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1546.869        E(kin)=805.554       temperature=1004.642   |
 | Etotal =741.315    grad(E)=60.111     E(BOND)=240.476    E(ANGL)=345.906    |
 | E(IMPR)=76.987     E(VDW )=20.750     E(CDIH)=38.260     E(NOE )=18.936     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1575.143        E(kin)=814.032       temperature=1015.216   |
 | Etotal =761.110    grad(E)=64.686     E(BOND)=270.737    E(ANGL)=332.824    |
 | E(IMPR)=78.857     E(VDW )=19.386     E(CDIH)=34.516     E(NOE )=24.790     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1590.067        E(kin)=815.626       temperature=1017.203   |
 | Etotal =774.442    grad(E)=61.170     E(BOND)=234.622    E(ANGL)=385.578    |
 | E(IMPR)=94.080     E(VDW )=18.383     E(CDIH)=33.045     E(NOE )=8.734      |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1606.254        E(kin)=834.370       temperature=1040.581   |
 | Etotal =771.884    grad(E)=63.057     E(BOND)=259.867    E(ANGL)=357.689    |
 | E(IMPR)=85.949     E(VDW )=19.425     E(CDIH)=25.300     E(NOE )=23.654     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1562.229        E(kin)=802.483       temperature=1000.813   |
 | Etotal =759.746    grad(E)=61.137     E(BOND)=247.759    E(ANGL)=340.912    |
 | E(IMPR)=102.801    E(VDW )=20.690     E(CDIH)=26.798     E(NOE )=20.785     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1570.001        E(kin)=812.249       temperature=1012.993   |
 | Etotal =757.751    grad(E)=61.929     E(BOND)=233.103    E(ANGL)=364.821    |
 | E(IMPR)=82.876     E(VDW )=21.343     E(CDIH)=35.327     E(NOE )=20.280     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1576.068        E(kin)=800.501       temperature=998.341    |
 | Etotal =775.567    grad(E)=64.065     E(BOND)=238.709    E(ANGL)=382.114    |
 | E(IMPR)=75.136     E(VDW )=22.782     E(CDIH)=36.283     E(NOE )=20.543     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1603.457        E(kin)=798.268       temperature=995.556    |
 | Etotal =805.189    grad(E)=63.433     E(BOND)=284.812    E(ANGL)=344.347    |
 | E(IMPR)=90.243     E(VDW )=23.602     E(CDIH)=38.499     E(NOE )=23.686     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1581.097        E(kin)=824.502       temperature=1028.273   |
 | Etotal =756.595    grad(E)=60.302     E(BOND)=219.899    E(ANGL)=372.760    |
 | E(IMPR)=74.550     E(VDW )=22.862     E(CDIH)=31.324     E(NOE )=35.199     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1593.541        E(kin)=804.693       temperature=1003.569   |
 | Etotal =788.848    grad(E)=63.266     E(BOND)=261.558    E(ANGL)=380.433    |
 | E(IMPR)=73.166     E(VDW )=22.157     E(CDIH)=34.157     E(NOE )=17.376     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1591.734        E(kin)=821.676       temperature=1024.749   |
 | Etotal =770.057    grad(E)=59.890     E(BOND)=219.002    E(ANGL)=382.523    |
 | E(IMPR)=77.641     E(VDW )=22.079     E(CDIH)=46.171     E(NOE )=22.641     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1615.940        E(kin)=837.323       temperature=1044.263   |
 | Etotal =778.617    grad(E)=65.030     E(BOND)=252.225    E(ANGL)=343.411    |
 | E(IMPR)=86.211     E(VDW )=21.299     E(CDIH)=57.900     E(NOE )=17.572     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1573.925        E(kin)=829.620       temperature=1034.656   |
 | Etotal =744.305    grad(E)=64.308     E(BOND)=234.671    E(ANGL)=342.802    |
 | E(IMPR)=84.231     E(VDW )=19.745     E(CDIH)=37.755     E(NOE )=25.101     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1585.084        E(kin)=821.822       temperature=1024.931   |
 | Etotal =763.261    grad(E)=62.154     E(BOND)=221.066    E(ANGL)=378.305    |
 | E(IMPR)=79.305     E(VDW )=21.523     E(CDIH)=42.512     E(NOE )=20.551     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1596.046        E(kin)=823.859       temperature=1027.472   |
 | Etotal =772.186    grad(E)=62.929     E(BOND)=264.863    E(ANGL)=353.451    |
 | E(IMPR)=62.783     E(VDW )=19.817     E(CDIH)=53.208     E(NOE )=18.064     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1618.557        E(kin)=828.331       temperature=1033.049   |
 | Etotal =790.226    grad(E)=60.850     E(BOND)=233.932    E(ANGL)=378.816    |
 | E(IMPR)=82.174     E(VDW )=19.101     E(CDIH)=44.395     E(NOE )=31.808     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1619.218        E(kin)=829.169       temperature=1034.093   |
 | Etotal =790.049    grad(E)=63.191     E(BOND)=259.468    E(ANGL)=365.904    |
 | E(IMPR)=90.043     E(VDW )=18.604     E(CDIH)=38.779     E(NOE )=17.252     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1573.847        E(kin)=828.918       temperature=1033.781   |
 | Etotal =744.928    grad(E)=60.819     E(BOND)=226.169    E(ANGL)=363.226    |
 | E(IMPR)=67.355     E(VDW )=18.781     E(CDIH)=44.305     E(NOE )=25.093     |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1561.910        E(kin)=828.801       temperature=1033.634   |
 | Etotal =733.109    grad(E)=59.121     E(BOND)=205.128    E(ANGL)=383.006    |
 | E(IMPR)=75.739     E(VDW )=18.576     E(CDIH)=31.714     E(NOE )=18.946     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1558.539        E(kin)=832.109       temperature=1037.760   |
 | Etotal =726.431    grad(E)=62.845     E(BOND)=256.768    E(ANGL)=326.360    |
 | E(IMPR)=73.449     E(VDW )=16.723     E(CDIH)=32.827     E(NOE )=20.304     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1550.174        E(kin)=783.155       temperature=976.707    |
 | Etotal =767.020    grad(E)=60.447     E(BOND)=258.661    E(ANGL)=348.988    |
 | E(IMPR)=81.327     E(VDW )=15.496     E(CDIH)=34.485     E(NOE )=28.063     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1574.350        E(kin)=798.148       temperature=995.406    |
 | Etotal =776.202    grad(E)=63.843     E(BOND)=259.990    E(ANGL)=348.377    |
 | E(IMPR)=86.959     E(VDW )=15.501     E(CDIH)=41.715     E(NOE )=23.661     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1599.773        E(kin)=783.361       temperature=976.965    |
 | Etotal =816.412    grad(E)=64.959     E(BOND)=251.604    E(ANGL)=374.491    |
 | E(IMPR)=108.909    E(VDW )=15.713     E(CDIH)=29.940     E(NOE )=35.755     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1570.425        E(kin)=805.205       temperature=1004.207   |
 | Etotal =765.220    grad(E)=63.336     E(BOND)=232.475    E(ANGL)=387.866    |
 | E(IMPR)=69.146     E(VDW )=15.961     E(CDIH)=34.383     E(NOE )=25.388     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1575.647        E(kin)=810.261       temperature=1010.512   |
 | Etotal =765.386    grad(E)=65.737     E(BOND)=264.749    E(ANGL)=339.958    |
 | E(IMPR)=65.440     E(VDW )=17.082     E(CDIH)=46.378     E(NOE )=31.780     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1547.806        E(kin)=837.214       temperature=1044.127   |
 | Etotal =710.592    grad(E)=59.945     E(BOND)=233.418    E(ANGL)=339.377    |
 | E(IMPR)=60.064     E(VDW )=17.671     E(CDIH)=44.609     E(NOE )=15.454     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1560.677        E(kin)=807.267       temperature=1006.778   |
 | Etotal =753.410    grad(E)=62.541     E(BOND)=238.200    E(ANGL)=350.706    |
 | E(IMPR)=96.695     E(VDW )=18.345     E(CDIH)=36.002     E(NOE )=13.462     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1571.254        E(kin)=786.783       temperature=981.232    |
 | Etotal =784.471    grad(E)=65.051     E(BOND)=263.597    E(ANGL)=370.318    |
 | E(IMPR)=89.116     E(VDW )=18.813     E(CDIH)=23.992     E(NOE )=18.635     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1559.862        E(kin)=777.777       temperature=970.001    |
 | Etotal =782.085    grad(E)=63.418     E(BOND)=252.192    E(ANGL)=377.834    |
 | E(IMPR)=89.522     E(VDW )=20.065     E(CDIH)=25.353     E(NOE )=17.119     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1575.889        E(kin)=800.965       temperature=998.920    |
 | Etotal =774.923    grad(E)=62.715     E(BOND)=251.422    E(ANGL)=365.680    |
 | E(IMPR)=86.611     E(VDW )=20.580     E(CDIH)=23.425     E(NOE )=27.206     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1564.183        E(kin)=823.270       temperature=1026.737   |
 | Etotal =740.913    grad(E)=61.468     E(BOND)=244.685    E(ANGL)=360.316    |
 | E(IMPR)=70.156     E(VDW )=21.544     E(CDIH)=24.478     E(NOE )=19.734     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1571.558        E(kin)=781.113       temperature=974.161    |
 | Etotal =790.445    grad(E)=65.778     E(BOND)=264.713    E(ANGL)=382.955    |
 | E(IMPR)=66.508     E(VDW )=21.464     E(CDIH)=26.975     E(NOE )=27.831     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1585.274        E(kin)=807.208       temperature=1006.705   |
 | Etotal =778.066    grad(E)=61.973     E(BOND)=234.813    E(ANGL)=395.000    |
 | E(IMPR)=81.907     E(VDW )=20.938     E(CDIH)=30.352     E(NOE )=15.055     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1584.245        E(kin)=809.974       temperature=1010.155   |
 | Etotal =774.272    grad(E)=64.081     E(BOND)=268.996    E(ANGL)=347.815    |
 | E(IMPR)=80.768     E(VDW )=21.592     E(CDIH)=37.664     E(NOE )=17.437     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1596.440        E(kin)=823.166       temperature=1026.607   |
 | Etotal =773.274    grad(E)=63.980     E(BOND)=255.991    E(ANGL)=372.196    |
 | E(IMPR)=59.932     E(VDW )=20.186     E(CDIH)=46.549     E(NOE )=18.419     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1621.659        E(kin)=789.439       temperature=984.545    |
 | Etotal =832.220    grad(E)=65.997     E(BOND)=250.505    E(ANGL)=377.939    |
 | E(IMPR)=112.942    E(VDW )=22.482     E(CDIH)=51.586     E(NOE )=16.766     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1599.932        E(kin)=779.060       temperature=971.600    |
 | Etotal =820.873    grad(E)=67.176     E(BOND)=287.169    E(ANGL)=363.614    |
 | E(IMPR)=61.996     E(VDW )=21.757     E(CDIH)=57.937     E(NOE )=28.399     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1622.815        E(kin)=814.163       temperature=1015.380   |
 | Etotal =808.651    grad(E)=67.193     E(BOND)=267.779    E(ANGL)=368.607    |
 | E(IMPR)=85.439     E(VDW )=21.212     E(CDIH)=57.306     E(NOE )=8.307      |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1607.777        E(kin)=781.902       temperature=975.145    |
 | Etotal =825.875    grad(E)=66.204     E(BOND)=281.877    E(ANGL)=372.607    |
 | E(IMPR)=82.854     E(VDW )=20.592     E(CDIH)=40.824     E(NOE )=27.121     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1605.640        E(kin)=811.028       temperature=1011.469   |
 | Etotal =794.612    grad(E)=64.351     E(BOND)=267.384    E(ANGL)=374.352    |
 | E(IMPR)=76.647     E(VDW )=18.621     E(CDIH)=39.475     E(NOE )=18.133     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1578.304        E(kin)=803.884       temperature=1002.560   |
 | Etotal =774.421    grad(E)=63.588     E(BOND)=278.575    E(ANGL)=318.455    |
 | E(IMPR)=97.636     E(VDW )=18.813     E(CDIH)=42.757     E(NOE )=18.184     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1577.830        E(kin)=829.643       temperature=1034.684   |
 | Etotal =748.187    grad(E)=64.220     E(BOND)=284.429    E(ANGL)=305.656    |
 | E(IMPR)=81.660     E(VDW )=20.821     E(CDIH)=37.197     E(NOE )=18.425     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1591.634        E(kin)=790.181       temperature=985.470    |
 | Etotal =801.453    grad(E)=64.423     E(BOND)=246.244    E(ANGL)=386.661    |
 | E(IMPR)=88.685     E(VDW )=23.806     E(CDIH)=31.917     E(NOE )=24.141     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1567.917        E(kin)=816.521       temperature=1018.319   |
 | Etotal =751.396    grad(E)=66.858     E(BOND)=242.149    E(ANGL)=370.344    |
 | E(IMPR)=75.750     E(VDW )=22.521     E(CDIH)=25.337     E(NOE )=15.295     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1574.689        E(kin)=807.119       temperature=1006.595   |
 | Etotal =767.570    grad(E)=64.723     E(BOND)=251.805    E(ANGL)=359.777    |
 | E(IMPR)=76.489     E(VDW )=20.798     E(CDIH)=24.608     E(NOE )=34.092     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1576.241        E(kin)=823.008       temperature=1026.410   |
 | Etotal =753.233    grad(E)=60.137     E(BOND)=242.052    E(ANGL)=353.964    |
 | E(IMPR)=80.843     E(VDW )=22.488     E(CDIH)=26.484     E(NOE )=27.402     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1600.614        E(kin)=797.605       temperature=994.728    |
 | Etotal =803.009    grad(E)=64.293     E(BOND)=265.290    E(ANGL)=379.994    |
 | E(IMPR)=73.233     E(VDW )=25.993     E(CDIH)=39.474     E(NOE )=19.026     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1619.689        E(kin)=809.946       temperature=1010.120   |
 | Etotal =809.743    grad(E)=65.552     E(BOND)=267.972    E(ANGL)=374.714    |
 | E(IMPR)=78.785     E(VDW )=28.411     E(CDIH)=47.978     E(NOE )=11.882     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1603.829        E(kin)=811.947       temperature=1012.615   |
 | Etotal =791.882    grad(E)=64.269     E(BOND)=248.643    E(ANGL)=385.955    |
 | E(IMPR)=81.094     E(VDW )=30.179     E(CDIH)=33.253     E(NOE )=12.758     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1583.379        E(kin)=828.223       temperature=1032.914   |
 | Etotal =755.156    grad(E)=63.526     E(BOND)=246.311    E(ANGL)=342.400    |
 | E(IMPR)=77.327     E(VDW )=29.068     E(CDIH)=32.837     E(NOE )=27.213     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1587.152        E(kin)=775.226       temperature=966.818    |
 | Etotal =811.927    grad(E)=62.027     E(BOND)=272.994    E(ANGL)=376.313    |
 | E(IMPR)=75.432     E(VDW )=28.680     E(CDIH)=38.183     E(NOE )=20.325     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1576.408        E(kin)=827.572       temperature=1032.102   |
 | Etotal =748.836    grad(E)=63.684     E(BOND)=247.909    E(ANGL)=352.668    |
 | E(IMPR)=59.771     E(VDW )=25.388     E(CDIH)=29.235     E(NOE )=33.864     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1585.591        E(kin)=798.208       temperature=995.481    |
 | Etotal =787.383    grad(E)=65.860     E(BOND)=266.785    E(ANGL)=363.790    |
 | E(IMPR)=95.172     E(VDW )=24.344     E(CDIH)=23.519     E(NOE )=13.772     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1593.956        E(kin)=781.419       temperature=974.543    |
 | Etotal =812.536    grad(E)=64.123     E(BOND)=276.616    E(ANGL)=369.321    |
 | E(IMPR)=97.620     E(VDW )=21.098     E(CDIH)=31.214     E(NOE )=16.667     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1604.751        E(kin)=791.708       temperature=987.375    |
 | Etotal =813.043    grad(E)=66.468     E(BOND)=268.405    E(ANGL)=387.987    |
 | E(IMPR)=81.033     E(VDW )=21.295     E(CDIH)=43.012     E(NOE )=11.311     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1609.349        E(kin)=827.467       temperature=1031.971   |
 | Etotal =781.883    grad(E)=62.264     E(BOND)=241.333    E(ANGL)=382.204    |
 | E(IMPR)=78.738     E(VDW )=20.870     E(CDIH)=46.924     E(NOE )=11.813     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1619.679        E(kin)=810.207       temperature=1010.445   |
 | Etotal =809.472    grad(E)=65.900     E(BOND)=246.368    E(ANGL)=399.581    |
 | E(IMPR)=74.887     E(VDW )=18.455     E(CDIH)=42.274     E(NOE )=27.906     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1605.175        E(kin)=810.034       temperature=1010.230   |
 | Etotal =795.140    grad(E)=64.642     E(BOND)=269.875    E(ANGL)=372.924    |
 | E(IMPR)=82.513     E(VDW )=18.141     E(CDIH)=33.194     E(NOE )=18.494     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1578.062        E(kin)=809.639       temperature=1009.737   |
 | Etotal =768.423    grad(E)=64.099     E(BOND)=253.056    E(ANGL)=345.859    |
 | E(IMPR)=102.008    E(VDW )=19.870     E(CDIH)=32.363     E(NOE )=15.268     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1592.494        E(kin)=820.758       temperature=1023.604   |
 | Etotal =771.736    grad(E)=65.041     E(BOND)=248.538    E(ANGL)=376.484    |
 | E(IMPR)=69.698     E(VDW )=18.971     E(CDIH)=40.168     E(NOE )=17.878     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1571.474        E(kin)=825.605       temperature=1029.649   |
 | Etotal =745.869    grad(E)=63.189     E(BOND)=226.022    E(ANGL)=357.279    |
 | E(IMPR)=87.920     E(VDW )=18.329     E(CDIH)=43.204     E(NOE )=13.116     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1578.123        E(kin)=777.835       temperature=970.073    |
 | Etotal =800.288    grad(E)=65.349     E(BOND)=279.866    E(ANGL)=346.087    |
 | E(IMPR)=101.020    E(VDW )=18.626     E(CDIH)=34.732     E(NOE )=19.958     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1585.347        E(kin)=813.511       temperature=1014.566   |
 | Etotal =771.836    grad(E)=64.716     E(BOND)=282.869    E(ANGL)=340.318    |
 | E(IMPR)=80.035     E(VDW )=17.762     E(CDIH)=38.714     E(NOE )=12.139     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1603.718        E(kin)=777.878       temperature=970.126    |
 | Etotal =825.840    grad(E)=67.410     E(BOND)=240.384    E(ANGL)=431.897    |
 | E(IMPR)=83.830     E(VDW )=18.460     E(CDIH)=41.280     E(NOE )=9.989      |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1597.414        E(kin)=850.712       temperature=1060.961   |
 | Etotal =746.702    grad(E)=58.756     E(BOND)=244.358    E(ANGL)=341.465    |
 | E(IMPR)=85.590     E(VDW )=20.974     E(CDIH)=46.387     E(NOE )=7.928      |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1575.134        E(kin)=836.170       temperature=1042.825   |
 | Etotal =738.964    grad(E)=62.541     E(BOND)=220.417    E(ANGL)=372.133    |
 | E(IMPR)=68.588     E(VDW )=20.273     E(CDIH)=43.946     E(NOE )=13.606     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1598.384        E(kin)=830.968       temperature=1036.338   |
 | Etotal =767.416    grad(E)=60.552     E(BOND)=240.556    E(ANGL)=378.612    |
 | E(IMPR)=81.356     E(VDW )=19.809     E(CDIH)=36.773     E(NOE )=10.310     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1567.825        E(kin)=798.042       temperature=995.274    |
 | Etotal =769.782    grad(E)=65.889     E(BOND)=225.710    E(ANGL)=404.737    |
 | E(IMPR)=67.499     E(VDW )=19.264     E(CDIH)=28.549     E(NOE )=24.023     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1576.998        E(kin)=806.716       temperature=1006.092   |
 | Etotal =770.282    grad(E)=64.676     E(BOND)=250.094    E(ANGL)=372.400    |
 | E(IMPR)=75.190     E(VDW )=17.686     E(CDIH)=21.594     E(NOE )=33.317     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1582.651        E(kin)=836.778       temperature=1043.583   |
 | Etotal =745.873    grad(E)=60.668     E(BOND)=220.315    E(ANGL)=378.594    |
 | E(IMPR)=89.334     E(VDW )=18.453     E(CDIH)=21.136     E(NOE )=18.041     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1578.235        E(kin)=825.751       temperature=1029.831   |
 | Etotal =752.485    grad(E)=64.719     E(BOND)=271.986    E(ANGL)=347.306    |
 | E(IMPR)=70.631     E(VDW )=17.004     E(CDIH)=27.010     E(NOE )=18.549     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1565.840        E(kin)=828.265       temperature=1032.966   |
 | Etotal =737.575    grad(E)=63.221     E(BOND)=247.997    E(ANGL)=353.374    |
 | E(IMPR)=73.416     E(VDW )=15.938     E(CDIH)=29.674     E(NOE )=17.177     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1599.938        E(kin)=824.839       temperature=1028.693   |
 | Etotal =775.100    grad(E)=65.358     E(BOND)=241.169    E(ANGL)=381.851    |
 | E(IMPR)=92.739     E(VDW )=15.945     E(CDIH)=29.635     E(NOE )=13.760     |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1589.186        E(kin)=823.042       temperature=1026.453   |
 | Etotal =766.144    grad(E)=64.118     E(BOND)=246.126    E(ANGL)=364.540    |
 | E(IMPR)=75.553     E(VDW )=16.476     E(CDIH)=46.388     E(NOE )=17.061     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1611.969        E(kin)=814.625       temperature=1015.955   |
 | Etotal =797.344    grad(E)=64.649     E(BOND)=271.792    E(ANGL)=348.697    |
 | E(IMPR)=79.237     E(VDW )=17.550     E(CDIH)=44.484     E(NOE )=35.583     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1592.736        E(kin)=770.768       temperature=961.259    |
 | Etotal =821.968    grad(E)=66.118     E(BOND)=282.236    E(ANGL)=406.979    |
 | E(IMPR)=66.564     E(VDW )=17.332     E(CDIH)=30.785     E(NOE )=18.071     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1557.862        E(kin)=783.408       temperature=977.023    |
 | Etotal =774.454    grad(E)=66.117     E(BOND)=270.708    E(ANGL)=378.772    |
 | E(IMPR)=51.368     E(VDW )=15.798     E(CDIH)=27.376     E(NOE )=30.432     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1560.216        E(kin)=775.028       temperature=966.572    |
 | Etotal =785.189    grad(E)=64.274     E(BOND)=267.704    E(ANGL)=370.307    |
 | E(IMPR)=75.764     E(VDW )=14.992     E(CDIH)=37.144     E(NOE )=19.278     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1542.951        E(kin)=810.305       temperature=1010.567   |
 | Etotal =732.647    grad(E)=63.504     E(BOND)=259.571    E(ANGL)=327.932    |
 | E(IMPR)=93.124     E(VDW )=15.585     E(CDIH)=26.058     E(NOE )=10.377     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1568.049        E(kin)=762.350       temperature=950.761    |
 | Etotal =805.699    grad(E)=65.884     E(BOND)=243.005    E(ANGL)=422.980    |
 | E(IMPR)=74.734     E(VDW )=16.104     E(CDIH)=30.277     E(NOE )=18.598     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1585.586        E(kin)=784.910       temperature=978.896    |
 | Etotal =800.676    grad(E)=67.408     E(BOND)=283.821    E(ANGL)=360.273    |
 | E(IMPR)=87.430     E(VDW )=17.473     E(CDIH)=32.619     E(NOE )=19.061     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1596.684        E(kin)=813.302       temperature=1014.305   |
 | Etotal =783.383    grad(E)=65.730     E(BOND)=272.403    E(ANGL)=360.798    |
 | E(IMPR)=80.639     E(VDW )=18.151     E(CDIH)=37.413     E(NOE )=13.979     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1593.800        E(kin)=793.694       temperature=989.851    |
 | Etotal =800.106    grad(E)=66.845     E(BOND)=281.547    E(ANGL)=367.769    |
 | E(IMPR)=79.300     E(VDW )=16.307     E(CDIH)=42.216     E(NOE )=12.968     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1591.742        E(kin)=816.532       temperature=1018.334   |
 | Etotal =775.210    grad(E)=64.555     E(BOND)=256.686    E(ANGL)=383.280    |
 | E(IMPR)=68.397     E(VDW )=15.553     E(CDIH)=38.599     E(NOE )=12.695     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1570.987        E(kin)=804.132       temperature=1002.869   |
 | Etotal =766.854    grad(E)=65.526     E(BOND)=250.602    E(ANGL)=378.016    |
 | E(IMPR)=74.129     E(VDW )=16.307     E(CDIH)=37.714     E(NOE )=10.086     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1566.509        E(kin)=807.387       temperature=1006.929   |
 | Etotal =759.122    grad(E)=64.498     E(BOND)=256.256    E(ANGL)=356.858    |
 | E(IMPR)=72.255     E(VDW )=15.962     E(CDIH)=38.719     E(NOE )=19.073     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1583.610        E(kin)=794.668       temperature=991.066    |
 | Etotal =788.941    grad(E)=64.418     E(BOND)=286.649    E(ANGL)=372.753    |
 | E(IMPR)=68.415     E(VDW )=14.655     E(CDIH)=32.261     E(NOE )=14.208     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1578.683        E(kin)=789.680       temperature=984.845    |
 | Etotal =789.003    grad(E)=65.864     E(BOND)=286.039    E(ANGL)=367.883    |
 | E(IMPR)=66.959     E(VDW )=15.806     E(CDIH)=29.266     E(NOE )=23.051     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1573.654        E(kin)=813.100       temperature=1014.053   |
 | Etotal =760.555    grad(E)=64.430     E(BOND)=245.094    E(ANGL)=381.452    |
 | E(IMPR)=73.365     E(VDW )=17.957     E(CDIH)=33.118     E(NOE )=9.570      |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1603.158        E(kin)=819.188       temperature=1021.646   |
 | Etotal =783.970    grad(E)=64.343     E(BOND)=272.332    E(ANGL)=357.257    |
 | E(IMPR)=78.101     E(VDW )=19.560     E(CDIH)=43.341     E(NOE )=13.378     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1621.275        E(kin)=813.969       temperature=1015.137   |
 | Etotal =807.306    grad(E)=64.878     E(BOND)=269.205    E(ANGL)=381.539    |
 | E(IMPR)=85.299     E(VDW )=19.154     E(CDIH)=30.087     E(NOE )=22.022     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1591.000        E(kin)=777.285       temperature=969.386    |
 | Etotal =813.716    grad(E)=69.318     E(BOND)=290.522    E(ANGL)=366.048    |
 | E(IMPR)=80.426     E(VDW )=20.105     E(CDIH)=32.788     E(NOE )=23.827     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1585.089        E(kin)=786.079       temperature=980.355    |
 | Etotal =799.009    grad(E)=66.076     E(BOND)=276.235    E(ANGL)=351.682    |
 | E(IMPR)=89.240     E(VDW )=20.161     E(CDIH)=30.688     E(NOE )=31.003     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1575.595        E(kin)=790.833       temperature=986.283    |
 | Etotal =784.762    grad(E)=66.645     E(BOND)=257.913    E(ANGL)=368.374    |
 | E(IMPR)=92.888     E(VDW )=17.582     E(CDIH)=24.592     E(NOE )=23.413     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1580.871        E(kin)=813.171       temperature=1014.142   |
 | Etotal =767.700    grad(E)=65.330     E(BOND)=274.230    E(ANGL)=337.769    |
 | E(IMPR)=96.636     E(VDW )=16.524     E(CDIH)=26.158     E(NOE )=16.384     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1605.499        E(kin)=790.656       temperature=986.062    |
 | Etotal =814.844    grad(E)=66.751     E(BOND)=291.404    E(ANGL)=375.590    |
 | E(IMPR)=90.628     E(VDW )=15.457     E(CDIH)=28.425     E(NOE )=13.338     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1596.160        E(kin)=829.949       temperature=1035.067   |
 | Etotal =766.210    grad(E)=64.241     E(BOND)=251.715    E(ANGL)=363.237    |
 | E(IMPR)=81.088     E(VDW )=15.529     E(CDIH)=37.481     E(NOE )=17.160     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1623.083        E(kin)=813.729       temperature=1014.838   |
 | Etotal =809.354    grad(E)=66.577     E(BOND)=282.411    E(ANGL)=348.458    |
 | E(IMPR)=94.434     E(VDW )=16.750     E(CDIH)=54.172     E(NOE )=13.129     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1610.848        E(kin)=814.292       temperature=1015.540   |
 | Etotal =796.555    grad(E)=65.817     E(BOND)=274.396    E(ANGL)=357.579    |
 | E(IMPR)=84.954     E(VDW )=16.457     E(CDIH)=49.872     E(NOE )=13.298     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1629.547        E(kin)=784.782       temperature=978.736    |
 | Etotal =844.766    grad(E)=65.970     E(BOND)=258.661    E(ANGL)=403.259    |
 | E(IMPR)=109.358    E(VDW )=16.094     E(CDIH)=45.538     E(NOE )=11.855     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1603.638        E(kin)=765.963       temperature=955.267    |
 | Etotal =837.675    grad(E)=69.120     E(BOND)=278.176    E(ANGL)=410.522    |
 | E(IMPR)=81.663     E(VDW )=18.633     E(CDIH)=36.839     E(NOE )=11.841     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1593.237        E(kin)=799.661       temperature=997.293    |
 | Etotal =793.576    grad(E)=66.315     E(BOND)=301.429    E(ANGL)=354.446    |
 | E(IMPR)=72.338     E(VDW )=20.330     E(CDIH)=35.843     E(NOE )=9.190      |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1604.317        E(kin)=777.948       temperature=970.214    |
 | Etotal =826.369    grad(E)=67.145     E(BOND)=271.667    E(ANGL)=388.811    |
 | E(IMPR)=88.408     E(VDW )=19.797     E(CDIH)=35.859     E(NOE )=21.827     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1598.937        E(kin)=793.579       temperature=989.708    |
 | Etotal =805.357    grad(E)=65.216     E(BOND)=267.691    E(ANGL)=365.911    |
 | E(IMPR)=95.237     E(VDW )=20.844     E(CDIH)=37.578     E(NOE )=18.096     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1606.093        E(kin)=774.551       temperature=965.977    |
 | Etotal =831.542    grad(E)=67.358     E(BOND)=275.652    E(ANGL)=387.619    |
 | E(IMPR)=100.224    E(VDW )=20.664     E(CDIH)=34.881     E(NOE )=12.502     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1601.402        E(kin)=764.645       temperature=953.623    |
 | Etotal =836.757    grad(E)=66.812     E(BOND)=283.126    E(ANGL)=404.155    |
 | E(IMPR)=76.505     E(VDW )=22.854     E(CDIH)=29.278     E(NOE )=20.839     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1586.276        E(kin)=781.293       temperature=974.385    |
 | Etotal =804.983    grad(E)=65.399     E(BOND)=279.642    E(ANGL)=355.763    |
 | E(IMPR)=100.180    E(VDW )=25.123     E(CDIH)=30.351     E(NOE )=13.923     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1612.570        E(kin)=817.623       temperature=1019.694   |
 | Etotal =794.948    grad(E)=67.135     E(BOND)=268.735    E(ANGL)=376.099    |
 | E(IMPR)=62.119     E(VDW )=26.323     E(CDIH)=36.458     E(NOE )=25.213     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1612.441        E(kin)=801.242       temperature=999.265    |
 | Etotal =811.199    grad(E)=64.792     E(BOND)=258.293    E(ANGL)=411.062    |
 | E(IMPR)=67.509     E(VDW )=24.750     E(CDIH)=35.951     E(NOE )=13.634     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1605.187        E(kin)=793.536       temperature=989.655    |
 | Etotal =811.651    grad(E)=61.728     E(BOND)=271.989    E(ANGL)=385.275    |
 | E(IMPR)=80.819     E(VDW )=23.577     E(CDIH)=34.052     E(NOE )=15.938     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1636.616        E(kin)=808.220       temperature=1007.967   |
 | Etotal =828.396    grad(E)=64.671     E(BOND)=278.405    E(ANGL)=365.724    |
 | E(IMPR)=95.141     E(VDW )=23.964     E(CDIH)=46.494     E(NOE )=18.669     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1631.864        E(kin)=834.944       temperature=1041.296   |
 | Etotal =796.920    grad(E)=64.711     E(BOND)=247.517    E(ANGL)=377.594    |
 | E(IMPR)=76.283     E(VDW )=23.688     E(CDIH)=51.715     E(NOE )=20.123     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1640.397        E(kin)=848.342       temperature=1058.005   |
 | Etotal =792.055    grad(E)=63.288     E(BOND)=261.593    E(ANGL)=358.588    |
 | E(IMPR)=88.363     E(VDW )=23.702     E(CDIH)=40.968     E(NOE )=18.842     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1590.420        E(kin)=797.692       temperature=994.837    |
 | Etotal =792.728    grad(E)=65.824     E(BOND)=266.871    E(ANGL)=387.914    |
 | E(IMPR)=68.746     E(VDW )=23.924     E(CDIH)=32.541     E(NOE )=12.731     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1570.470        E(kin)=801.244       temperature=999.267    |
 | Etotal =769.227    grad(E)=64.042     E(BOND)=242.404    E(ANGL)=376.965    |
 | E(IMPR)=82.035     E(VDW )=22.562     E(CDIH)=24.855     E(NOE )=20.406     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1584.607        E(kin)=776.646       temperature=968.590    |
 | Etotal =807.961    grad(E)=66.120     E(BOND)=250.860    E(ANGL)=414.740    |
 | E(IMPR)=75.928     E(VDW )=22.078     E(CDIH)=26.138     E(NOE )=18.218     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1580.765        E(kin)=779.570       temperature=972.237    |
 | Etotal =801.194    grad(E)=65.284     E(BOND)=291.498    E(ANGL)=380.879    |
 | E(IMPR)=68.033     E(VDW )=21.295     E(CDIH)=23.984     E(NOE )=15.506     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1582.289        E(kin)=805.945       temperature=1005.131   |
 | Etotal =776.344    grad(E)=68.220     E(BOND)=294.175    E(ANGL)=361.242    |
 | E(IMPR)=59.246     E(VDW )=19.418     E(CDIH)=26.427     E(NOE )=15.835     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1565.608        E(kin)=798.936       temperature=996.389    |
 | Etotal =766.672    grad(E)=64.555     E(BOND)=254.922    E(ANGL)=377.079    |
 | E(IMPR)=70.856     E(VDW )=17.729     E(CDIH)=34.765     E(NOE )=11.321     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1581.577        E(kin)=835.422       temperature=1041.892   |
 | Etotal =746.156    grad(E)=62.013     E(BOND)=267.474    E(ANGL)=337.435    |
 | E(IMPR)=75.419     E(VDW )=15.599     E(CDIH)=38.489     E(NOE )=11.740     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1585.803        E(kin)=783.873       temperature=977.603    |
 | Etotal =801.930    grad(E)=65.979     E(BOND)=286.012    E(ANGL)=387.936    |
 | E(IMPR)=68.027     E(VDW )=14.739     E(CDIH)=29.069     E(NOE )=16.148     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1570.724        E(kin)=798.661       temperature=996.046    |
 | Etotal =772.063    grad(E)=63.732     E(BOND)=256.440    E(ANGL)=369.867    |
 | E(IMPR)=85.106     E(VDW )=14.085     E(CDIH)=34.134     E(NOE )=12.432     |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1604.631        E(kin)=825.916       temperature=1030.036   |
 | Etotal =778.715    grad(E)=66.294     E(BOND)=259.889    E(ANGL)=370.296    |
 | E(IMPR)=68.943     E(VDW )=13.764     E(CDIH)=44.264     E(NOE )=21.559     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1591.647        E(kin)=820.470       temperature=1023.245   |
 | Etotal =771.177    grad(E)=65.040     E(BOND)=246.539    E(ANGL)=388.782    |
 | E(IMPR)=69.867     E(VDW )=13.827     E(CDIH)=32.735     E(NOE )=19.428     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1563.265        E(kin)=774.210       temperature=965.552    |
 | Etotal =789.055    grad(E)=67.162     E(BOND)=254.032    E(ANGL)=403.539    |
 | E(IMPR)=76.607     E(VDW )=15.150     E(CDIH)=29.281     E(NOE )=10.447     |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1560.613        E(kin)=817.973       temperature=1020.131   |
 | Etotal =742.640    grad(E)=62.833     E(BOND)=235.091    E(ANGL)=367.344    |
 | E(IMPR)=79.912     E(VDW )=15.380     E(CDIH)=32.086     E(NOE )=12.827     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1572.562        E(kin)=758.884       temperature=946.438    |
 | Etotal =813.678    grad(E)=67.983     E(BOND)=274.351    E(ANGL)=375.620    |
 | E(IMPR)=95.024     E(VDW )=17.768     E(CDIH)=31.832     E(NOE )=19.084     |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1571.413        E(kin)=779.381       temperature=972.001    |
 | Etotal =792.032    grad(E)=65.255     E(BOND)=248.142    E(ANGL)=382.916    |
 | E(IMPR)=92.269     E(VDW )=19.024     E(CDIH)=24.208     E(NOE )=25.472     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1586.326        E(kin)=791.184       temperature=986.721    |
 | Etotal =795.142    grad(E)=66.233     E(BOND)=278.853    E(ANGL)=378.474    |
 | E(IMPR)=74.108     E(VDW )=18.823     E(CDIH)=24.548     E(NOE )=20.335     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1594.877        E(kin)=779.906       temperature=972.655    |
 | Etotal =814.971    grad(E)=68.317     E(BOND)=308.042    E(ANGL)=366.393    |
 | E(IMPR)=66.276     E(VDW )=18.143     E(CDIH)=30.192     E(NOE )=25.927     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1574.478        E(kin)=775.628       temperature=967.320    |
 | Etotal =798.850    grad(E)=64.850     E(BOND)=271.891    E(ANGL)=383.736    |
 | E(IMPR)=65.098     E(VDW )=18.347     E(CDIH)=37.989     E(NOE )=21.790     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1565.669        E(kin)=806.370       temperature=1005.660   |
 | Etotal =759.300    grad(E)=66.786     E(BOND)=288.305    E(ANGL)=325.878    |
 | E(IMPR)=67.549     E(VDW )=17.275     E(CDIH)=34.731     E(NOE )=25.562     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1576.094        E(kin)=868.516       temperature=1083.166   |
 | Etotal =707.578    grad(E)=61.527     E(BOND)=233.513    E(ANGL)=334.349    |
 | E(IMPR)=72.335     E(VDW )=17.011     E(CDIH)=31.134     E(NOE )=19.235     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1574.370        E(kin)=817.261       temperature=1019.243   |
 | Etotal =757.109    grad(E)=66.624     E(BOND)=286.224    E(ANGL)=337.163    |
 | E(IMPR)=66.690     E(VDW )=15.508     E(CDIH)=36.174     E(NOE )=15.350     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1567.431        E(kin)=823.807       temperature=1027.407   |
 | Etotal =743.623    grad(E)=65.723     E(BOND)=274.162    E(ANGL)=343.449    |
 | E(IMPR)=60.885     E(VDW )=15.017     E(CDIH)=27.831     E(NOE )=22.279     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1575.050        E(kin)=754.169       temperature=940.558    |
 | Etotal =820.880    grad(E)=69.631     E(BOND)=295.124    E(ANGL)=374.344    |
 | E(IMPR)=73.970     E(VDW )=15.164     E(CDIH)=29.723     E(NOE )=32.556     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1603.605        E(kin)=807.726       temperature=1007.351   |
 | Etotal =795.879    grad(E)=67.637     E(BOND)=314.424    E(ANGL)=302.256    |
 | E(IMPR)=97.700     E(VDW )=14.793     E(CDIH)=35.463     E(NOE )=31.244     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1599.346        E(kin)=838.248       temperature=1045.417   |
 | Etotal =761.098    grad(E)=64.383     E(BOND)=292.306    E(ANGL)=316.539    |
 | E(IMPR)=76.882     E(VDW )=15.579     E(CDIH)=29.886     E(NOE )=29.906     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1601.755        E(kin)=789.495       temperature=984.615    |
 | Etotal =812.260    grad(E)=67.650     E(BOND)=286.510    E(ANGL)=372.018    |
 | E(IMPR)=82.630     E(VDW )=18.732     E(CDIH)=28.697     E(NOE )=23.672     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1608.665        E(kin)=760.864       temperature=948.907    |
 | Etotal =847.801    grad(E)=67.291     E(BOND)=291.371    E(ANGL)=391.685    |
 | E(IMPR)=92.006     E(VDW )=19.625     E(CDIH)=28.402     E(NOE )=24.713     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1606.905        E(kin)=807.296       temperature=1006.815   |
 | Etotal =799.609    grad(E)=66.326     E(BOND)=245.263    E(ANGL)=414.533    |
 | E(IMPR)=75.484     E(VDW )=21.160     E(CDIH)=23.397     E(NOE )=19.773     |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1608.607        E(kin)=786.894       temperature=981.371    |
 | Etotal =821.713    grad(E)=68.768     E(BOND)=287.543    E(ANGL)=384.861    |
 | E(IMPR)=81.774     E(VDW )=22.641     E(CDIH)=24.207     E(NOE )=20.686     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1610.560        E(kin)=855.595       temperature=1067.051   |
 | Etotal =754.965    grad(E)=65.841     E(BOND)=241.275    E(ANGL)=371.823    |
 | E(IMPR)=67.130     E(VDW )=26.362     E(CDIH)=22.329     E(NOE )=26.046     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1628.359        E(kin)=830.715       temperature=1036.022   |
 | Etotal =797.644    grad(E)=66.828     E(BOND)=259.204    E(ANGL)=382.744    |
 | E(IMPR)=81.905     E(VDW )=27.858     E(CDIH)=23.381     E(NOE )=22.552     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1624.493        E(kin)=798.199       temperature=995.470    |
 | Etotal =826.293    grad(E)=67.232     E(BOND)=271.676    E(ANGL)=391.149    |
 | E(IMPR)=77.009     E(VDW )=30.696     E(CDIH)=28.904     E(NOE )=26.860     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1623.641        E(kin)=789.174       temperature=984.214    |
 | Etotal =834.468    grad(E)=67.307     E(BOND)=308.481    E(ANGL)=375.037    |
 | E(IMPR)=58.782     E(VDW )=31.767     E(CDIH)=25.588     E(NOE )=34.813     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1608.905        E(kin)=801.278       temperature=999.309    |
 | Etotal =807.627    grad(E)=67.836     E(BOND)=271.400    E(ANGL)=368.173    |
 | E(IMPR)=86.371     E(VDW )=31.178     E(CDIH)=25.718     E(NOE )=24.787     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2880.391        E(kin)=803.481       temperature=1002.057   |
 | Etotal =2076.910   grad(E)=159.244    E(BOND)=302.367    E(ANGL)=860.552    |
 | E(IMPR)=826.583    E(VDW )=30.338     E(CDIH)=29.155     E(NOE )=27.914     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1865.461        E(kin)=839.756       temperature=1047.297   |
 | Etotal =1025.706   grad(E)=115.662    E(BOND)=267.721    E(ANGL)=463.741    |
 | E(IMPR)=200.031    E(VDW )=29.249     E(CDIH)=30.286     E(NOE )=34.678     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1774.034        E(kin)=761.239       temperature=949.375    |
 | Etotal =1012.795   grad(E)=109.802    E(BOND)=334.484    E(ANGL)=405.741    |
 | E(IMPR)=193.416    E(VDW )=28.542     E(CDIH)=31.013     E(NOE )=19.598     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1724.682        E(kin)=788.969       temperature=983.959    |
 | Etotal =935.713    grad(E)=107.332    E(BOND)=275.047    E(ANGL)=400.884    |
 | E(IMPR)=188.203    E(VDW )=25.437     E(CDIH)=26.697     E(NOE )=19.444     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1722.942        E(kin)=795.372       temperature=991.944    |
 | Etotal =927.570    grad(E)=102.418    E(BOND)=283.404    E(ANGL)=421.250    |
 | E(IMPR)=152.288    E(VDW )=21.336     E(CDIH)=25.763     E(NOE )=23.529     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1714.169        E(kin)=779.681       temperature=972.375    |
 | Etotal =934.488    grad(E)=103.192    E(BOND)=312.641    E(ANGL)=379.849    |
 | E(IMPR)=171.204    E(VDW )=19.470     E(CDIH)=30.276     E(NOE )=21.048     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1687.845        E(kin)=861.698       temperature=1074.663   |
 | Etotal =826.147    grad(E)=91.676     E(BOND)=278.772    E(ANGL)=363.488    |
 | E(IMPR)=109.284    E(VDW )=19.878     E(CDIH)=33.273     E(NOE )=21.452     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1740.714        E(kin)=748.675       temperature=933.707    |
 | Etotal =992.038    grad(E)=106.855    E(BOND)=289.282    E(ANGL)=441.393    |
 | E(IMPR)=176.151    E(VDW )=18.676     E(CDIH)=42.292     E(NOE )=24.244     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1759.684        E(kin)=811.713       temperature=1012.324   |
 | Etotal =947.971    grad(E)=99.742     E(BOND)=308.536    E(ANGL)=432.048    |
 | E(IMPR)=107.594    E(VDW )=18.254     E(CDIH)=44.293     E(NOE )=37.245     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1738.094        E(kin)=798.265       temperature=995.552    |
 | Etotal =939.829    grad(E)=99.227     E(BOND)=293.655    E(ANGL)=415.439    |
 | E(IMPR)=139.471    E(VDW )=17.894     E(CDIH)=43.353     E(NOE )=30.018     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1728.256        E(kin)=804.375       temperature=1003.172   |
 | Etotal =923.881    grad(E)=98.781     E(BOND)=275.588    E(ANGL)=432.021    |
 | E(IMPR)=135.446    E(VDW )=18.139     E(CDIH)=33.117     E(NOE )=29.570     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1683.490        E(kin)=773.150       temperature=964.230    |
 | Etotal =910.340    grad(E)=94.104     E(BOND)=284.917    E(ANGL)=437.052    |
 | E(IMPR)=117.734    E(VDW )=17.593     E(CDIH)=28.017     E(NOE )=25.026     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1709.492        E(kin)=765.194       temperature=954.307    |
 | Etotal =944.298    grad(E)=100.019    E(BOND)=314.082    E(ANGL)=429.356    |
 | E(IMPR)=121.238    E(VDW )=20.125     E(CDIH)=30.728     E(NOE )=28.769     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1702.393        E(kin)=764.922       temperature=953.968    |
 | Etotal =937.471    grad(E)=98.515     E(BOND)=297.112    E(ANGL)=434.179    |
 | E(IMPR)=135.629    E(VDW )=20.113     E(CDIH)=37.301     E(NOE )=13.137     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1717.472        E(kin)=814.273       temperature=1015.517   |
 | Etotal =903.199    grad(E)=98.077     E(BOND)=260.980    E(ANGL)=435.654    |
 | E(IMPR)=137.100    E(VDW )=19.537     E(CDIH)=36.531     E(NOE )=13.397     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1674.785        E(kin)=761.734       temperature=949.992    |
 | Etotal =913.051    grad(E)=97.875     E(BOND)=298.185    E(ANGL)=424.520    |
 | E(IMPR)=117.193    E(VDW )=20.291     E(CDIH)=27.879     E(NOE )=24.983     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1682.486        E(kin)=849.978       temperature=1060.045   |
 | Etotal =832.508    grad(E)=90.019     E(BOND)=272.827    E(ANGL)=370.208    |
 | E(IMPR)=121.636    E(VDW )=19.768     E(CDIH)=27.086     E(NOE )=20.983     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1693.729        E(kin)=822.865       temperature=1026.232   |
 | Etotal =870.863    grad(E)=92.170     E(BOND)=267.515    E(ANGL)=406.966    |
 | E(IMPR)=120.736    E(VDW )=18.852     E(CDIH)=30.111     E(NOE )=26.683     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1703.122        E(kin)=775.816       temperature=967.555    |
 | Etotal =927.306    grad(E)=97.794     E(BOND)=318.588    E(ANGL)=414.315    |
 | E(IMPR)=117.496    E(VDW )=20.094     E(CDIH)=33.188     E(NOE )=23.625     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1690.310        E(kin)=810.637       temperature=1010.981   |
 | Etotal =879.673    grad(E)=94.915     E(BOND)=278.766    E(ANGL)=426.749    |
 | E(IMPR)=105.773    E(VDW )=20.789     E(CDIH)=24.204     E(NOE )=23.393     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1689.901        E(kin)=795.099       temperature=991.604    |
 | Etotal =894.801    grad(E)=95.568     E(BOND)=266.543    E(ANGL)=414.706    |
 | E(IMPR)=140.188    E(VDW )=21.031     E(CDIH)=33.210     E(NOE )=19.123     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1715.219        E(kin)=851.315       temperature=1061.713   |
 | Etotal =863.904    grad(E)=96.424     E(BOND)=271.083    E(ANGL)=401.020    |
 | E(IMPR)=114.251    E(VDW )=20.102     E(CDIH)=40.117     E(NOE )=17.330     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1696.282        E(kin)=802.321       temperature=1000.611   |
 | Etotal =893.961    grad(E)=93.222     E(BOND)=296.264    E(ANGL)=397.697    |
 | E(IMPR)=119.885    E(VDW )=18.975     E(CDIH)=32.811     E(NOE )=28.328     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1703.479        E(kin)=751.628       temperature=937.389    |
 | Etotal =951.851    grad(E)=98.075     E(BOND)=305.447    E(ANGL)=437.425    |
 | E(IMPR)=130.552    E(VDW )=17.729     E(CDIH)=36.215     E(NOE )=24.484     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1713.832        E(kin)=793.769       temperature=989.944    |
 | Etotal =920.063    grad(E)=98.010     E(BOND)=314.215    E(ANGL)=428.209    |
 | E(IMPR)=110.914    E(VDW )=17.430     E(CDIH)=27.248     E(NOE )=22.048     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1697.030        E(kin)=800.703       temperature=998.592    |
 | Etotal =896.328    grad(E)=96.963     E(BOND)=311.279    E(ANGL)=391.408    |
 | E(IMPR)=126.697    E(VDW )=16.531     E(CDIH)=33.530     E(NOE )=16.883     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1692.514        E(kin)=833.429       temperature=1039.407   |
 | Etotal =859.085    grad(E)=98.333     E(BOND)=285.938    E(ANGL)=362.706    |
 | E(IMPR)=131.897    E(VDW )=17.315     E(CDIH)=29.817     E(NOE )=31.412     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1714.935        E(kin)=828.378       temperature=1033.107   |
 | Etotal =886.558    grad(E)=100.793    E(BOND)=303.147    E(ANGL)=397.646    |
 | E(IMPR)=115.922    E(VDW )=18.444     E(CDIH)=28.410     E(NOE )=22.990     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1715.795        E(kin)=779.387       temperature=972.009    |
 | Etotal =936.408    grad(E)=101.010    E(BOND)=284.432    E(ANGL)=424.754    |
 | E(IMPR)=156.999    E(VDW )=19.715     E(CDIH)=28.560     E(NOE )=21.947     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1701.846        E(kin)=821.488       temperature=1024.514   |
 | Etotal =880.358    grad(E)=100.656    E(BOND)=266.448    E(ANGL)=408.903    |
 | E(IMPR)=129.108    E(VDW )=20.741     E(CDIH)=30.943     E(NOE )=24.215     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1709.588        E(kin)=826.143       temperature=1030.320   |
 | Etotal =883.444    grad(E)=98.225     E(BOND)=273.158    E(ANGL)=392.461    |
 | E(IMPR)=130.604    E(VDW )=21.326     E(CDIH)=37.712     E(NOE )=28.183     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1718.544        E(kin)=827.077       temperature=1031.484   |
 | Etotal =891.468    grad(E)=99.763     E(BOND)=297.685    E(ANGL)=385.701    |
 | E(IMPR)=126.131    E(VDW )=21.407     E(CDIH)=40.771     E(NOE )=19.772     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1696.011        E(kin)=815.862       temperature=1017.498   |
 | Etotal =880.149    grad(E)=95.033     E(BOND)=290.194    E(ANGL)=396.637    |
 | E(IMPR)=111.852    E(VDW )=21.086     E(CDIH)=40.958     E(NOE )=19.423     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1710.351        E(kin)=785.160       temperature=979.209    |
 | Etotal =925.191    grad(E)=97.183     E(BOND)=272.883    E(ANGL)=464.460    |
 | E(IMPR)=108.476    E(VDW )=20.049     E(CDIH)=40.563     E(NOE )=18.759     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1694.201        E(kin)=866.290       temperature=1080.389   |
 | Etotal =827.911    grad(E)=93.634     E(BOND)=276.389    E(ANGL)=387.002    |
 | E(IMPR)=93.798     E(VDW )=20.771     E(CDIH)=29.942     E(NOE )=20.008     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1697.434        E(kin)=761.218       temperature=949.349    |
 | Etotal =936.216    grad(E)=97.762     E(BOND)=299.275    E(ANGL)=445.310    |
 | E(IMPR)=108.200    E(VDW )=19.558     E(CDIH)=34.173     E(NOE )=29.700     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1691.394        E(kin)=757.255       temperature=944.406    |
 | Etotal =934.139    grad(E)=96.462     E(BOND)=291.899    E(ANGL)=461.274    |
 | E(IMPR)=107.764    E(VDW )=20.619     E(CDIH)=32.160     E(NOE )=20.422     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1696.583        E(kin)=809.613       temperature=1009.705   |
 | Etotal =886.970    grad(E)=94.238     E(BOND)=298.553    E(ANGL)=413.368    |
 | E(IMPR)=99.639     E(VDW )=22.114     E(CDIH)=35.911     E(NOE )=17.385     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1704.909        E(kin)=808.105       temperature=1007.824   |
 | Etotal =896.804    grad(E)=95.108     E(BOND)=282.072    E(ANGL)=425.888    |
 | E(IMPR)=110.915    E(VDW )=22.431     E(CDIH)=38.776     E(NOE )=16.722     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1692.171        E(kin)=789.456       temperature=984.566    |
 | Etotal =902.715    grad(E)=96.003     E(BOND)=284.895    E(ANGL)=417.272    |
 | E(IMPR)=119.328    E(VDW )=21.293     E(CDIH)=32.337     E(NOE )=27.591     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1705.584        E(kin)=866.734       temperature=1080.943   |
 | Etotal =838.849    grad(E)=96.126     E(BOND)=251.266    E(ANGL)=383.407    |
 | E(IMPR)=130.365    E(VDW )=21.417     E(CDIH)=32.891     E(NOE )=19.503     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1706.588        E(kin)=762.371       temperature=950.788    |
 | Etotal =944.216    grad(E)=97.010     E(BOND)=321.062    E(ANGL)=407.570    |
 | E(IMPR)=136.259    E(VDW )=21.829     E(CDIH)=39.188     E(NOE )=18.309     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1705.866        E(kin)=782.072       temperature=975.357    |
 | Etotal =923.794    grad(E)=96.217     E(BOND)=325.881    E(ANGL)=401.167    |
 | E(IMPR)=124.189    E(VDW )=20.241     E(CDIH)=39.757     E(NOE )=12.559     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1684.368        E(kin)=814.109       temperature=1015.312   |
 | Etotal =870.259    grad(E)=97.193     E(BOND)=287.173    E(ANGL)=376.521    |
 | E(IMPR)=137.490    E(VDW )=18.597     E(CDIH)=36.757     E(NOE )=13.720     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1699.872        E(kin)=840.801       temperature=1048.601   |
 | Etotal =859.071    grad(E)=97.625     E(BOND)=310.802    E(ANGL)=383.594    |
 | E(IMPR)=94.431     E(VDW )=17.431     E(CDIH)=33.285     E(NOE )=19.528     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1682.787        E(kin)=822.375       temperature=1025.620   |
 | Etotal =860.412    grad(E)=95.423     E(BOND)=280.096    E(ANGL)=389.010    |
 | E(IMPR)=120.667    E(VDW )=17.101     E(CDIH)=33.556     E(NOE )=19.981     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1680.821        E(kin)=805.607       temperature=1004.709   |
 | Etotal =875.213    grad(E)=94.299     E(BOND)=265.053    E(ANGL)=384.674    |
 | E(IMPR)=143.513    E(VDW )=18.245     E(CDIH)=42.683     E(NOE )=21.045     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1699.705        E(kin)=815.777       temperature=1017.392   |
 | Etotal =883.927    grad(E)=94.137     E(BOND)=306.225    E(ANGL)=399.132    |
 | E(IMPR)=89.280     E(VDW )=19.072     E(CDIH)=48.791     E(NOE )=21.428     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1693.177        E(kin)=808.552       temperature=1008.381   |
 | Etotal =884.625    grad(E)=97.578     E(BOND)=275.858    E(ANGL)=398.560    |
 | E(IMPR)=132.678    E(VDW )=18.427     E(CDIH)=41.057     E(NOE )=18.045     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1679.134        E(kin)=807.280       temperature=1006.795   |
 | Etotal =871.855    grad(E)=96.145     E(BOND)=274.853    E(ANGL)=395.897    |
 | E(IMPR)=126.680    E(VDW )=18.585     E(CDIH)=33.443     E(NOE )=22.397     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1700.035        E(kin)=793.844       temperature=990.038    |
 | Etotal =906.191    grad(E)=98.908     E(BOND)=301.349    E(ANGL)=400.539    |
 | E(IMPR)=129.950    E(VDW )=18.930     E(CDIH)=34.107     E(NOE )=21.316     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1688.295        E(kin)=805.590       temperature=1004.687   |
 | Etotal =882.705    grad(E)=94.859     E(BOND)=288.229    E(ANGL)=403.112    |
 | E(IMPR)=114.892    E(VDW )=18.665     E(CDIH)=36.605     E(NOE )=21.202     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1654.929        E(kin)=811.742       temperature=1012.359   |
 | Etotal =843.187    grad(E)=93.501     E(BOND)=281.510    E(ANGL)=381.181    |
 | E(IMPR)=113.214    E(VDW )=18.362     E(CDIH)=33.664     E(NOE )=15.257     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1684.402        E(kin)=770.049       temperature=960.363    |
 | Etotal =914.353    grad(E)=97.090     E(BOND)=286.664    E(ANGL)=451.808    |
 | E(IMPR)=115.145    E(VDW )=17.346     E(CDIH)=33.239     E(NOE )=10.151     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1656.799        E(kin)=791.529       temperature=987.151    |
 | Etotal =865.270    grad(E)=95.267     E(BOND)=315.389    E(ANGL)=354.224    |
 | E(IMPR)=130.798    E(VDW )=16.086     E(CDIH)=32.107     E(NOE )=16.667     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1687.672        E(kin)=793.761       temperature=989.935    |
 | Etotal =893.911    grad(E)=95.829     E(BOND)=284.998    E(ANGL)=423.575    |
 | E(IMPR)=111.957    E(VDW )=16.808     E(CDIH)=38.633     E(NOE )=17.940     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1682.573        E(kin)=818.508       temperature=1020.798   |
 | Etotal =864.064    grad(E)=96.476     E(BOND)=264.255    E(ANGL)=396.868    |
 | E(IMPR)=132.068    E(VDW )=16.523     E(CDIH)=35.032     E(NOE )=19.319     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1703.510        E(kin)=756.597       temperature=943.586    |
 | Etotal =946.913    grad(E)=100.602    E(BOND)=329.870    E(ANGL)=416.316    |
 | E(IMPR)=120.545    E(VDW )=16.710     E(CDIH)=41.424     E(NOE )=22.049     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1689.909        E(kin)=748.346       temperature=933.296    |
 | Etotal =941.563    grad(E)=98.236     E(BOND)=315.480    E(ANGL)=430.523    |
 | E(IMPR)=107.026    E(VDW )=17.981     E(CDIH)=40.482     E(NOE )=30.072     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1697.486        E(kin)=774.126       temperature=965.447    |
 | Etotal =923.359    grad(E)=102.585    E(BOND)=305.493    E(ANGL)=420.322    |
 | E(IMPR)=122.999    E(VDW )=18.442     E(CDIH)=40.975     E(NOE )=15.128     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1702.798        E(kin)=749.562       temperature=934.812    |
 | Etotal =953.236    grad(E)=101.997    E(BOND)=273.984    E(ANGL)=462.307    |
 | E(IMPR)=136.229    E(VDW )=18.639     E(CDIH)=40.230     E(NOE )=21.846     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1687.793        E(kin)=775.647       temperature=967.344    |
 | Etotal =912.146    grad(E)=94.824     E(BOND)=301.550    E(ANGL)=414.628    |
 | E(IMPR)=119.726    E(VDW )=20.018     E(CDIH)=39.468     E(NOE )=16.756     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1706.216        E(kin)=807.882       temperature=1007.546   |
 | Etotal =898.334    grad(E)=93.188     E(BOND)=294.653    E(ANGL)=403.447    |
 | E(IMPR)=114.795    E(VDW )=21.464     E(CDIH)=34.562     E(NOE )=29.413     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1708.345        E(kin)=833.074       temperature=1038.964   |
 | Etotal =875.271    grad(E)=93.340     E(BOND)=316.785    E(ANGL)=379.464    |
 | E(IMPR)=102.201    E(VDW )=21.728     E(CDIH)=26.801     E(NOE )=28.292     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1700.980        E(kin)=754.059       temperature=940.421    |
 | Etotal =946.921    grad(E)=98.935     E(BOND)=356.466    E(ANGL)=430.221    |
 | E(IMPR)=83.409     E(VDW )=21.427     E(CDIH)=28.799     E(NOE )=26.598     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1682.680        E(kin)=808.528       temperature=1008.351   |
 | Etotal =874.152    grad(E)=93.028     E(BOND)=284.101    E(ANGL)=422.107    |
 | E(IMPR)=94.572     E(VDW )=19.957     E(CDIH)=33.254     E(NOE )=20.161     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1727.841        E(kin)=798.429       temperature=995.757    |
 | Etotal =929.412    grad(E)=96.536     E(BOND)=313.948    E(ANGL)=412.027    |
 | E(IMPR)=115.471    E(VDW )=18.042     E(CDIH)=39.788     E(NOE )=30.136     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1723.476        E(kin)=793.450       temperature=989.547    |
 | Etotal =930.026    grad(E)=96.757     E(BOND)=294.204    E(ANGL)=448.775    |
 | E(IMPR)=99.587     E(VDW )=17.208     E(CDIH)=38.471     E(NOE )=31.782     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1714.252        E(kin)=743.981       temperature=927.852    |
 | Etotal =970.271    grad(E)=100.120    E(BOND)=310.747    E(ANGL)=475.067    |
 | E(IMPR)=107.738    E(VDW )=16.850     E(CDIH)=41.415     E(NOE )=18.455     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1701.960        E(kin)=807.744       temperature=1007.374   |
 | Etotal =894.216    grad(E)=97.359     E(BOND)=234.457    E(ANGL)=475.235    |
 | E(IMPR)=100.556    E(VDW )=16.265     E(CDIH)=47.417     E(NOE )=20.287     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1695.885        E(kin)=801.683       temperature=999.815    |
 | Etotal =894.201    grad(E)=100.546    E(BOND)=322.328    E(ANGL)=401.058    |
 | E(IMPR)=100.863    E(VDW )=15.523     E(CDIH)=37.188     E(NOE )=17.243     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1667.166        E(kin)=767.047       temperature=956.619    |
 | Etotal =900.118    grad(E)=95.313     E(BOND)=330.764    E(ANGL)=394.735    |
 | E(IMPR)=114.454    E(VDW )=13.168     E(CDIH)=32.054     E(NOE )=14.945     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1674.105        E(kin)=772.830       temperature=963.831    |
 | Etotal =901.275    grad(E)=95.120     E(BOND)=302.899    E(ANGL)=418.465    |
 | E(IMPR)=102.142    E(VDW )=11.957     E(CDIH)=32.165     E(NOE )=33.648     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1688.290        E(kin)=761.669       temperature=949.912    |
 | Etotal =926.621    grad(E)=99.611     E(BOND)=291.405    E(ANGL)=445.195    |
 | E(IMPR)=114.451    E(VDW )=12.746     E(CDIH)=36.664     E(NOE )=26.159     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1713.933        E(kin)=818.924       temperature=1021.317   |
 | Etotal =895.009    grad(E)=98.868     E(BOND)=276.900    E(ANGL)=412.123    |
 | E(IMPR)=123.642    E(VDW )=13.937     E(CDIH)=41.439     E(NOE )=26.968     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1696.621        E(kin)=817.900       temperature=1020.040   |
 | Etotal =878.721    grad(E)=99.319     E(BOND)=270.951    E(ANGL)=436.208    |
 | E(IMPR)=92.432     E(VDW )=13.873     E(CDIH)=36.198     E(NOE )=29.059     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1652.803        E(kin)=794.953       temperature=991.421    |
 | Etotal =857.850    grad(E)=95.620     E(BOND)=289.827    E(ANGL)=395.830    |
 | E(IMPR)=112.427    E(VDW )=14.202     E(CDIH)=25.655     E(NOE )=19.910     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1679.369        E(kin)=842.901       temperature=1051.219   |
 | Etotal =836.468    grad(E)=96.915     E(BOND)=271.180    E(ANGL)=372.759    |
 | E(IMPR)=109.965    E(VDW )=14.706     E(CDIH)=34.872     E(NOE )=32.986     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1679.143        E(kin)=833.351       temperature=1039.310   |
 | Etotal =845.791    grad(E)=94.261     E(BOND)=286.746    E(ANGL)=371.224    |
 | E(IMPR)=111.331    E(VDW )=15.102     E(CDIH)=37.533     E(NOE )=23.854     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1691.879        E(kin)=764.244       temperature=953.123    |
 | Etotal =927.635    grad(E)=101.872    E(BOND)=287.679    E(ANGL)=471.333    |
 | E(IMPR)=108.723    E(VDW )=15.748     E(CDIH)=31.218     E(NOE )=12.934     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1700.979        E(kin)=773.784       temperature=965.021    |
 | Etotal =927.195    grad(E)=99.416     E(BOND)=289.296    E(ANGL)=444.121    |
 | E(IMPR)=112.502    E(VDW )=14.594     E(CDIH)=43.769     E(NOE )=22.913     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1674.556        E(kin)=822.887       temperature=1026.259   |
 | Etotal =851.670    grad(E)=97.836     E(BOND)=271.439    E(ANGL)=413.036    |
 | E(IMPR)=103.962    E(VDW )=12.687     E(CDIH)=35.309     E(NOE )=15.237     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1690.726        E(kin)=783.664       temperature=977.343    |
 | Etotal =907.062    grad(E)=99.058     E(BOND)=307.541    E(ANGL)=406.236    |
 | E(IMPR)=127.583    E(VDW )=12.889     E(CDIH)=34.537     E(NOE )=18.276     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1676.543        E(kin)=843.403       temperature=1051.846   |
 | Etotal =833.139    grad(E)=93.290     E(BOND)=299.041    E(ANGL)=363.298    |
 | E(IMPR)=91.329     E(VDW )=13.013     E(CDIH)=36.142     E(NOE )=30.316     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1686.650        E(kin)=831.886       temperature=1037.482   |
 | Etotal =854.764    grad(E)=94.381     E(BOND)=300.539    E(ANGL)=398.400    |
 | E(IMPR)=88.533     E(VDW )=13.088     E(CDIH)=31.846     E(NOE )=22.358     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1711.153        E(kin)=781.123       temperature=974.173    |
 | Etotal =930.031    grad(E)=97.170     E(BOND)=305.407    E(ANGL)=440.152    |
 | E(IMPR)=88.253     E(VDW )=13.812     E(CDIH)=38.937     E(NOE )=43.470     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1703.345        E(kin)=760.231       temperature=948.118    |
 | Etotal =943.114    grad(E)=99.889     E(BOND)=323.221    E(ANGL)=440.885    |
 | E(IMPR)=106.144    E(VDW )=15.364     E(CDIH)=36.988     E(NOE )=20.512     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1693.029        E(kin)=805.628       temperature=1004.735   |
 | Etotal =887.401    grad(E)=94.590     E(BOND)=307.058    E(ANGL)=404.442    |
 | E(IMPR)=102.996    E(VDW )=16.749     E(CDIH)=31.888     E(NOE )=24.269     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1682.727        E(kin)=792.201       temperature=987.989    |
 | Etotal =890.526    grad(E)=97.402     E(BOND)=262.729    E(ANGL)=438.862    |
 | E(IMPR)=111.363    E(VDW )=16.715     E(CDIH)=32.226     E(NOE )=28.631     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1678.556        E(kin)=770.065       temperature=960.383    |
 | Etotal =908.491    grad(E)=101.096    E(BOND)=294.981    E(ANGL)=425.384    |
 | E(IMPR)=108.169    E(VDW )=17.343     E(CDIH)=31.698     E(NOE )=30.917     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1705.669        E(kin)=796.361       temperature=993.177    |
 | Etotal =909.309    grad(E)=99.217     E(BOND)=311.708    E(ANGL)=439.334    |
 | E(IMPR)=87.163     E(VDW )=18.060     E(CDIH)=34.133     E(NOE )=18.911     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1674.411        E(kin)=823.090       temperature=1026.513   |
 | Etotal =851.320    grad(E)=95.393     E(BOND)=301.194    E(ANGL)=387.164    |
 | E(IMPR)=91.918     E(VDW )=17.713     E(CDIH)=34.395     E(NOE )=18.936     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1700.966        E(kin)=800.493       temperature=998.331    |
 | Etotal =900.473    grad(E)=95.129     E(BOND)=257.341    E(ANGL)=413.730    |
 | E(IMPR)=139.907    E(VDW )=18.820     E(CDIH)=43.511     E(NOE )=27.164     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1713.370        E(kin)=832.478       temperature=1038.221   |
 | Etotal =880.892    grad(E)=96.710     E(BOND)=273.543    E(ANGL)=417.676    |
 | E(IMPR)=103.620    E(VDW )=18.195     E(CDIH)=43.119     E(NOE )=24.739     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1711.205        E(kin)=779.468       temperature=972.109    |
 | Etotal =931.737    grad(E)=97.574     E(BOND)=328.155    E(ANGL)=423.340    |
 | E(IMPR)=107.079    E(VDW )=18.001     E(CDIH)=39.312     E(NOE )=15.849     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1676.471        E(kin)=814.493       temperature=1015.790   |
 | Etotal =861.978    grad(E)=89.827     E(BOND)=323.344    E(ANGL)=376.651    |
 | E(IMPR)=84.195     E(VDW )=18.382     E(CDIH)=35.232     E(NOE )=24.174     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1653.865        E(kin)=809.111       temperature=1009.078   |
 | Etotal =844.755    grad(E)=94.059     E(BOND)=277.038    E(ANGL)=379.935    |
 | E(IMPR)=116.706    E(VDW )=20.563     E(CDIH)=35.192     E(NOE )=15.320     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1672.978        E(kin)=815.235       temperature=1016.716   |
 | Etotal =857.743    grad(E)=92.754     E(BOND)=291.533    E(ANGL)=398.100    |
 | E(IMPR)=87.056     E(VDW )=21.731     E(CDIH)=33.358     E(NOE )=25.965     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1693.053        E(kin)=785.849       temperature=980.068    |
 | Etotal =907.204    grad(E)=96.944     E(BOND)=287.347    E(ANGL)=465.976    |
 | E(IMPR)=81.668     E(VDW )=22.905     E(CDIH)=33.556     E(NOE )=15.752     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1690.595        E(kin)=819.883       temperature=1022.513   |
 | Etotal =870.711    grad(E)=96.736     E(BOND)=290.499    E(ANGL)=395.113    |
 | E(IMPR)=111.749    E(VDW )=20.746     E(CDIH)=28.184     E(NOE )=24.422     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1698.599        E(kin)=803.935       temperature=1002.623   |
 | Etotal =894.664    grad(E)=98.479     E(BOND)=319.616    E(ANGL)=389.195    |
 | E(IMPR)=90.844     E(VDW )=20.008     E(CDIH)=31.010     E(NOE )=43.991     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1724.633        E(kin)=788.772       temperature=983.713    |
 | Etotal =935.861    grad(E)=99.424     E(BOND)=286.959    E(ANGL)=472.254    |
 | E(IMPR)=94.400     E(VDW )=18.450     E(CDIH)=33.465     E(NOE )=30.332     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1695.111        E(kin)=809.649       temperature=1009.749   |
 | Etotal =885.462    grad(E)=93.195     E(BOND)=288.617    E(ANGL)=396.825    |
 | E(IMPR)=109.244    E(VDW )=18.661     E(CDIH)=30.439     E(NOE )=41.676     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1696.818        E(kin)=791.282       temperature=986.843    |
 | Etotal =905.536    grad(E)=98.479     E(BOND)=284.626    E(ANGL)=439.615    |
 | E(IMPR)=107.166    E(VDW )=17.417     E(CDIH)=29.270     E(NOE )=27.442     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1684.108        E(kin)=788.344       temperature=983.180    |
 | Etotal =895.763    grad(E)=96.912     E(BOND)=255.855    E(ANGL)=445.443    |
 | E(IMPR)=128.637    E(VDW )=16.664     E(CDIH)=36.242     E(NOE )=12.924     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1692.519        E(kin)=774.206       temperature=965.547    |
 | Etotal =918.313    grad(E)=98.783     E(BOND)=284.417    E(ANGL)=454.002    |
 | E(IMPR)=102.938    E(VDW )=16.982     E(CDIH)=34.422     E(NOE )=25.552     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1679.184        E(kin)=801.459       temperature=999.535    |
 | Etotal =877.725    grad(E)=93.585     E(BOND)=289.219    E(ANGL)=375.815    |
 | E(IMPR)=126.776    E(VDW )=17.653     E(CDIH)=43.840     E(NOE )=24.422     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1702.955        E(kin)=798.781       temperature=996.195    |
 | Etotal =904.174    grad(E)=95.772     E(BOND)=303.416    E(ANGL)=410.674    |
 | E(IMPR)=119.745    E(VDW )=15.089     E(CDIH)=41.742     E(NOE )=13.507     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1684.578        E(kin)=791.563       temperature=987.193    |
 | Etotal =893.016    grad(E)=96.058     E(BOND)=302.872    E(ANGL)=411.700    |
 | E(IMPR)=106.071    E(VDW )=14.940     E(CDIH)=36.144     E(NOE )=21.288     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1671.954        E(kin)=803.680       temperature=1002.306   |
 | Etotal =868.274    grad(E)=93.610     E(BOND)=287.489    E(ANGL)=412.575    |
 | E(IMPR)=99.812     E(VDW )=15.018     E(CDIH)=31.587     E(NOE )=21.792     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1670.901        E(kin)=786.152       temperature=980.445    |
 | Etotal =884.749    grad(E)=96.821     E(BOND)=317.081    E(ANGL)=423.233    |
 | E(IMPR)=82.094     E(VDW )=15.810     E(CDIH)=28.007     E(NOE )=18.524     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1678.051        E(kin)=807.267       temperature=1006.779   |
 | Etotal =870.783    grad(E)=91.849     E(BOND)=282.915    E(ANGL)=407.109    |
 | E(IMPR)=113.668    E(VDW )=16.900     E(CDIH)=28.148     E(NOE )=22.044     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1662.187        E(kin)=815.684       temperature=1017.276   |
 | Etotal =846.503    grad(E)=93.567     E(BOND)=282.366    E(ANGL)=385.605    |
 | E(IMPR)=121.285    E(VDW )=17.405     E(CDIH)=27.063     E(NOE )=12.778     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1662.544        E(kin)=807.697       temperature=1007.314   |
 | Etotal =854.847    grad(E)=95.250     E(BOND)=292.794    E(ANGL)=375.579    |
 | E(IMPR)=121.972    E(VDW )=19.433     E(CDIH)=26.517     E(NOE )=18.553     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1708.047        E(kin)=816.239       temperature=1017.968   |
 | Etotal =891.808    grad(E)=98.921     E(BOND)=293.809    E(ANGL)=413.736    |
 | E(IMPR)=97.728     E(VDW )=20.245     E(CDIH)=32.848     E(NOE )=33.441     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1693.089        E(kin)=777.894       temperature=970.147    |
 | Etotal =915.194    grad(E)=96.811     E(BOND)=310.917    E(ANGL)=423.507    |
 | E(IMPR)=102.250    E(VDW )=22.790     E(CDIH)=34.921     E(NOE )=20.808     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1704.090        E(kin)=790.192       temperature=985.483    |
 | Etotal =913.899    grad(E)=101.363    E(BOND)=325.133    E(ANGL)=386.420    |
 | E(IMPR)=128.556    E(VDW )=22.551     E(CDIH)=33.867     E(NOE )=17.371     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1705.974        E(kin)=815.975       temperature=1017.639   |
 | Etotal =889.999    grad(E)=94.715     E(BOND)=286.569    E(ANGL)=418.273    |
 | E(IMPR)=103.414    E(VDW )=22.551     E(CDIH)=35.240     E(NOE )=23.951     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1704.655        E(kin)=779.755       temperature=972.467    |
 | Etotal =924.900    grad(E)=100.076    E(BOND)=317.603    E(ANGL)=406.770    |
 | E(IMPR)=126.473    E(VDW )=19.966     E(CDIH)=33.160     E(NOE )=20.929     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1683.548        E(kin)=811.229       temperature=1011.720   |
 | Etotal =872.319    grad(E)=96.130     E(BOND)=316.136    E(ANGL)=377.051    |
 | E(IMPR)=107.412    E(VDW )=21.497     E(CDIH)=30.797     E(NOE )=19.425     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1713.934        E(kin)=768.754       temperature=958.748    |
 | Etotal =945.179    grad(E)=101.808    E(BOND)=310.973    E(ANGL)=423.872    |
 | E(IMPR)=127.137    E(VDW )=20.894     E(CDIH)=42.685     E(NOE )=19.618     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1732.105        E(kin)=799.571       temperature=997.181    |
 | Etotal =932.534    grad(E)=101.823    E(BOND)=330.921    E(ANGL)=397.225    |
 | E(IMPR)=123.071    E(VDW )=20.963     E(CDIH)=43.828     E(NOE )=16.526     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1720.368        E(kin)=798.852       temperature=996.285    |
 | Etotal =921.516    grad(E)=100.626    E(BOND)=308.473    E(ANGL)=414.616    |
 | E(IMPR)=122.139    E(VDW )=21.143     E(CDIH)=43.071     E(NOE )=12.074     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1712.971        E(kin)=799.667       temperature=997.300    |
 | Etotal =913.304    grad(E)=101.012    E(BOND)=291.662    E(ANGL)=422.472    |
 | E(IMPR)=117.671    E(VDW )=20.836     E(CDIH)=35.668     E(NOE )=24.996     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1690.407        E(kin)=754.921       temperature=941.496    |
 | Etotal =935.485    grad(E)=99.408     E(BOND)=292.166    E(ANGL)=437.693    |
 | E(IMPR)=126.907    E(VDW )=20.989     E(CDIH)=31.355     E(NOE )=26.375     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1691.045        E(kin)=804.895       temperature=1003.820   |
 | Etotal =886.150    grad(E)=94.686     E(BOND)=284.521    E(ANGL)=401.190    |
 | E(IMPR)=122.858    E(VDW )=20.236     E(CDIH)=31.509     E(NOE )=25.836     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1697.379        E(kin)=835.438       temperature=1041.912   |
 | Etotal =861.941    grad(E)=100.067    E(BOND)=280.232    E(ANGL)=370.975    |
 | E(IMPR)=131.829    E(VDW )=19.336     E(CDIH)=28.605     E(NOE )=30.964     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1715.404        E(kin)=803.366       temperature=1001.913   |
 | Etotal =912.039    grad(E)=97.185     E(BOND)=288.873    E(ANGL)=403.800    |
 | E(IMPR)=123.652    E(VDW )=20.322     E(CDIH)=39.070     E(NOE )=36.323     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1736.215        E(kin)=839.232       temperature=1046.644   |
 | Etotal =896.983    grad(E)=100.161    E(BOND)=278.848    E(ANGL)=409.545    |
 | E(IMPR)=124.593    E(VDW )=19.674     E(CDIH)=52.678     E(NOE )=11.646     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1688.387        E(kin)=856.375       temperature=1068.023   |
 | Etotal =832.013    grad(E)=94.674     E(BOND)=272.917    E(ANGL)=375.545    |
 | E(IMPR)=102.103    E(VDW )=17.670     E(CDIH)=44.009     E(NOE )=19.769     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1705.917        E(kin)=846.755       temperature=1056.026   |
 | Etotal =859.162    grad(E)=94.051     E(BOND)=277.150    E(ANGL)=412.817    |
 | E(IMPR)=89.649     E(VDW )=17.089     E(CDIH)=43.227     E(NOE )=19.229     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1691.552        E(kin)=815.061       temperature=1016.499   |
 | Etotal =876.491    grad(E)=97.571     E(BOND)=276.156    E(ANGL)=421.512    |
 | E(IMPR)=107.613    E(VDW )=15.160     E(CDIH)=41.120     E(NOE )=14.930     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1715.709        E(kin)=808.508       temperature=1008.327   |
 | Etotal =907.201    grad(E)=97.147     E(BOND)=325.742    E(ANGL)=401.888    |
 | E(IMPR)=101.929    E(VDW )=14.920     E(CDIH)=44.228     E(NOE )=18.493     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1710.745        E(kin)=742.495       temperature=925.999    |
 | Etotal =968.250    grad(E)=102.056    E(BOND)=322.192    E(ANGL)=448.729    |
 | E(IMPR)=108.099    E(VDW )=14.297     E(CDIH)=43.589     E(NOE )=31.345     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3310.788        E(kin)=804.471       temperature=1003.292   |
 | Etotal =2506.317   grad(E)=124.343    E(BOND)=332.334    E(ANGL)=382.528    |
 | E(IMPR)=99.892     E(VDW )=9.056      E(CDIH)=1649.145   E(NOE )=33.364     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1583.925        E(kin)=733.734       temperature=915.072    |
 | Etotal =850.191    grad(E)=72.934     E(BOND)=178.877    E(ANGL)=387.819    |
 | E(IMPR)=90.902     E(VDW )=17.108     E(CDIH)=71.108     E(NOE )=104.378    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.963234     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1590.018        E(kin)=733.734       temperature=915.072    |
 | Etotal =856.285    grad(E)=72.935     E(BOND)=178.877    E(ANGL)=387.819    |
 | E(IMPR)=90.902     E(VDW )=23.201     E(CDIH)=71.108     E(NOE )=104.378    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1611.457        E(kin)=735.026       temperature=916.684    |
 | Etotal =876.431    grad(E)=82.887     E(BOND)=177.463    E(ANGL)=404.409    |
 | E(IMPR)=120.742    E(VDW )=26.638     E(CDIH)=43.302     E(NOE )=103.877    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01854     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1621.111        E(kin)=735.026       temperature=916.684    |
 | Etotal =886.085    grad(E)=82.885     E(BOND)=177.463    E(ANGL)=404.409    |
 | E(IMPR)=120.742    E(VDW )=36.292     E(CDIH)=43.302     E(NOE )=103.877    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1422.952        E(kin)=668.282       temperature=833.444    |
 | Etotal =754.670    grad(E)=76.474     E(BOND)=177.296    E(ANGL)=342.705    |
 | E(IMPR)=85.009     E(VDW )=18.522     E(CDIH)=69.260     E(NOE )=61.878     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.980523     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1428.970        E(kin)=668.282       temperature=833.444    |
 | Etotal =760.688    grad(E)=76.477     E(BOND)=177.296    E(ANGL)=342.705    |
 | E(IMPR)=85.009     E(VDW )=24.540     E(CDIH)=69.260     E(NOE )=61.878     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1369.025        E(kin)=675.158       temperature=842.020    |
 | Etotal =693.867    grad(E)=69.398     E(BOND)=170.507    E(ANGL)=307.546    |
 | E(IMPR)=59.912     E(VDW )=29.177     E(CDIH)=19.651     E(NOE )=107.075    |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.05252     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1379.043        E(kin)=675.158       temperature=842.020    |
 | Etotal =703.885    grad(E)=69.397     E(BOND)=170.507    E(ANGL)=307.546    |
 | E(IMPR)=59.912     E(VDW )=39.195     E(CDIH)=19.651     E(NOE )=107.075    |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1325.408        E(kin)=604.792       temperature=754.263    |
 | Etotal =720.616    grad(E)=73.986     E(BOND)=195.246    E(ANGL)=296.973    |
 | E(IMPR)=74.250     E(VDW )=37.683     E(CDIH)=47.744     E(NOE )=68.721     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00568     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1338.249        E(kin)=604.792       temperature=754.263    |
 | Etotal =733.457    grad(E)=73.994     E(BOND)=195.246    E(ANGL)=296.973    |
 | E(IMPR)=74.250     E(VDW )=50.524     E(CDIH)=47.744     E(NOE )=68.721     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1185.688        E(kin)=567.129       temperature=707.292    |
 | Etotal =618.559    grad(E)=70.218     E(BOND)=180.391    E(ANGL)=287.903    |
 | E(IMPR)=58.434     E(VDW )=30.164     E(CDIH)=29.816     E(NOE )=31.852     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01042     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1195.354        E(kin)=567.129       temperature=707.292    |
 | Etotal =628.226    grad(E)=70.217     E(BOND)=180.391    E(ANGL)=287.903    |
 | E(IMPR)=58.434     E(VDW )=39.831     E(CDIH)=29.816     E(NOE )=31.852     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1143.166        E(kin)=521.102       temperature=649.889    |
 | Etotal =622.064    grad(E)=71.620     E(BOND)=177.701    E(ANGL)=258.052    |
 | E(IMPR)=63.935     E(VDW )=26.855     E(CDIH)=24.964     E(NOE )=70.557     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999830     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1150.901        E(kin)=521.102       temperature=649.889    |
 | Etotal =629.799    grad(E)=71.623     E(BOND)=177.701    E(ANGL)=258.052    |
 | E(IMPR)=63.935     E(VDW )=34.590     E(CDIH)=24.964     E(NOE )=70.557     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1055.242        E(kin)=481.441       temperature=600.427    |
 | Etotal =573.801    grad(E)=66.540     E(BOND)=167.513    E(ANGL)=206.922    |
 | E(IMPR)=72.113     E(VDW )=26.673     E(CDIH)=19.125     E(NOE )=81.455     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00071     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1062.288        E(kin)=481.441       temperature=600.427    |
 | Etotal =580.847    grad(E)=66.534     E(BOND)=167.513    E(ANGL)=206.922    |
 | E(IMPR)=72.113     E(VDW )=33.719     E(CDIH)=19.125     E(NOE )=81.455     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=972.367         E(kin)=441.284       temperature=550.345    |
 | Etotal =531.083    grad(E)=65.430     E(BOND)=139.010    E(ANGL)=232.316    |
 | E(IMPR)=57.935     E(VDW )=33.195     E(CDIH)=27.243     E(NOE )=41.385     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00063     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=981.085         E(kin)=441.284       temperature=550.345    |
 | Etotal =539.801    grad(E)=65.448     E(BOND)=139.010    E(ANGL)=232.316    |
 | E(IMPR)=57.935     E(VDW )=41.913     E(CDIH)=27.243     E(NOE )=41.385     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=930.472         E(kin)=399.407       temperature=498.119    |
 | Etotal =531.065    grad(E)=66.739     E(BOND)=133.198    E(ANGL)=216.051    |
 | E(IMPR)=48.659     E(VDW )=33.240     E(CDIH)=8.843      E(NOE )=91.074     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.996237     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=938.907         E(kin)=399.407       temperature=498.119    |
 | Etotal =539.500    grad(E)=66.770     E(BOND)=133.198    E(ANGL)=216.051    |
 | E(IMPR)=48.659     E(VDW )=41.675     E(CDIH)=8.843      E(NOE )=91.074     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=835.143         E(kin)=360.527       temperature=449.629    |
 | Etotal =474.616    grad(E)=63.552     E(BOND)=123.234    E(ANGL)=176.888    |
 | E(IMPR)=56.779     E(VDW )=30.721     E(CDIH)=26.162     E(NOE )=60.831     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.999176     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=842.106         E(kin)=360.527       temperature=449.629    |
 | Etotal =481.579    grad(E)=63.568     E(BOND)=123.234    E(ANGL)=176.888    |
 | E(IMPR)=56.779     E(VDW )=37.684     E(CDIH)=26.162     E(NOE )=60.831     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=768.135         E(kin)=305.834       temperature=381.419    |
 | Etotal =462.301    grad(E)=63.649     E(BOND)=124.648    E(ANGL)=178.108    |
 | E(IMPR)=40.299     E(VDW )=32.753     E(CDIH)=18.813     E(NOE )=67.680     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.953548     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=773.764         E(kin)=305.834       temperature=381.419    |
 | Etotal =467.930    grad(E)=63.656     E(BOND)=124.648    E(ANGL)=178.108    |
 | E(IMPR)=40.299     E(VDW )=38.382     E(CDIH)=18.813     E(NOE )=67.680     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=670.442         E(kin)=276.026       temperature=344.244    |
 | Etotal =394.417    grad(E)=56.571     E(BOND)=108.651    E(ANGL)=150.588    |
 | E(IMPR)=37.138     E(VDW )=29.496     E(CDIH)=26.970     E(NOE )=41.573     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.983554     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=674.731         E(kin)=276.026       temperature=344.244    |
 | Etotal =398.706    grad(E)=56.630     E(BOND)=108.651    E(ANGL)=150.588    |
 | E(IMPR)=37.138     E(VDW )=33.785     E(CDIH)=26.970     E(NOE )=41.573     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=595.425         E(kin)=230.015       temperature=286.862    |
 | Etotal =365.410    grad(E)=55.036     E(BOND)=94.440     E(ANGL)=147.825    |
 | E(IMPR)=36.004     E(VDW )=21.460     E(CDIH)=18.264     E(NOE )=47.417     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.956206     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=596.764         E(kin)=230.015       temperature=286.862    |
 | Etotal =366.750    grad(E)=55.048     E(BOND)=94.440     E(ANGL)=147.825    |
 | E(IMPR)=36.004     E(VDW )=22.799     E(CDIH)=18.264     E(NOE )=47.417     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=514.294         E(kin)=196.535       temperature=245.107    |
 | Etotal =317.759    grad(E)=49.694     E(BOND)=85.387     E(ANGL)=117.571    |
 | E(IMPR)=28.767     E(VDW )=18.322     E(CDIH)=16.471     E(NOE )=51.241     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.980429     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=514.926         E(kin)=196.535       temperature=245.107    |
 | Etotal =318.392    grad(E)=49.735     E(BOND)=85.387     E(ANGL)=117.571    |
 | E(IMPR)=28.767     E(VDW )=18.954     E(CDIH)=16.471     E(NOE )=51.241     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=432.148         E(kin)=155.652       temperature=194.120    |
 | Etotal =276.496    grad(E)=48.776     E(BOND)=59.219     E(ANGL)=102.899    |
 | E(IMPR)=30.369     E(VDW )=10.974     E(CDIH)=16.540     E(NOE )=56.496     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.970602     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=431.226         E(kin)=155.652       temperature=194.120    |
 | Etotal =275.574    grad(E)=48.751     E(BOND)=59.219     E(ANGL)=102.899    |
 | E(IMPR)=30.369     E(VDW )=10.052     E(CDIH)=16.540     E(NOE )=56.496     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=344.050         E(kin)=116.754       temperature=145.609    |
 | Etotal =227.296    grad(E)=42.186     E(BOND)=45.762     E(ANGL)=80.817     |
 | E(IMPR)=23.987     E(VDW )=4.711      E(CDIH)=12.135     E(NOE )=59.885     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.970728     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=342.165         E(kin)=116.754       temperature=145.609    |
 | Etotal =225.411    grad(E)=42.185     E(BOND)=45.762     E(ANGL)=80.817     |
 | E(IMPR)=23.987     E(VDW )=2.825      E(CDIH)=12.135     E(NOE )=59.885     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=262.454         E(kin)=78.733        temperature=98.192     |
 | Etotal =183.720    grad(E)=35.973     E(BOND)=34.739     E(ANGL)=53.554     |
 | E(IMPR)=23.318     E(VDW )=5.304      E(CDIH)=12.616     E(NOE )=54.190     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.981917     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=   -0.0000 -----------------------
 | Etotal =128.312    grad(E)=3.651      E(BOND)=5.542      E(ANGL)=23.950     |
 | E(IMPR)=4.037      E(VDW )=28.223     E(CDIH)=12.991     E(NOE )=53.569     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =122.738    grad(E)=2.680      E(BOND)=5.087      E(ANGL)=23.800     |
 | E(IMPR)=3.426      E(VDW )=23.980     E(CDIH)=12.769     E(NOE )=53.675     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =120.522    grad(E)=1.393      E(BOND)=4.981      E(ANGL)=23.722     |
 | E(IMPR)=3.163      E(VDW )=22.710     E(CDIH)=11.411     E(NOE )=54.536     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =119.046    grad(E)=1.153      E(BOND)=4.323      E(ANGL)=22.769     |
 | E(IMPR)=3.099      E(VDW )=22.275     E(CDIH)=11.188     E(NOE )=55.393     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.263    grad(E)=1.098      E(BOND)=4.391      E(ANGL)=22.066     |
 | E(IMPR)=2.988      E(VDW )=22.255     E(CDIH)=11.611     E(NOE )=54.951     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.325    grad(E)=1.273      E(BOND)=4.307      E(ANGL)=21.710     |
 | E(IMPR)=3.155      E(VDW )=22.202     E(CDIH)=11.286     E(NOE )=54.665     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =116.581    grad(E)=0.842      E(BOND)=4.117      E(ANGL)=21.568     |
 | E(IMPR)=2.997      E(VDW )=21.168     E(CDIH)=11.212     E(NOE )=55.519     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0001 -----------------------
 | Etotal =116.003    grad(E)=0.659      E(BOND)=4.068      E(ANGL)=21.164     |
 | E(IMPR)=3.094      E(VDW )=20.425     E(CDIH)=11.316     E(NOE )=55.936     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.538    grad(E)=0.655      E(BOND)=3.901      E(ANGL)=21.064     |
 | E(IMPR)=2.987      E(VDW )=19.946     E(CDIH)=11.253     E(NOE )=56.387     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.089    grad(E)=0.830      E(BOND)=3.945      E(ANGL)=20.962     |
 | E(IMPR)=2.984      E(VDW )=19.622     E(CDIH)=11.231     E(NOE )=56.345     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.770    grad(E)=0.512      E(BOND)=3.934      E(ANGL)=20.839     |
 | E(IMPR)=3.016      E(VDW )=19.133     E(CDIH)=11.266     E(NOE )=56.581     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.493    grad(E)=0.483      E(BOND)=3.991      E(ANGL)=21.063     |
 | E(IMPR)=3.041      E(VDW )=18.573     E(CDIH)=10.907     E(NOE )=56.918     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=   -0.0000 -----------------------
 | Etotal =114.266    grad(E)=0.570      E(BOND)=3.820      E(ANGL)=21.034     |
 | E(IMPR)=3.024      E(VDW )=18.470     E(CDIH)=10.881     E(NOE )=57.036     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.988    grad(E)=0.531      E(BOND)=3.716      E(ANGL)=21.025     |
 | E(IMPR)=3.037      E(VDW )=18.369     E(CDIH)=10.902     E(NOE )=56.940     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.821    grad(E)=0.331      E(BOND)=3.813      E(ANGL)=20.907     |
 | E(IMPR)=3.024      E(VDW )=18.448     E(CDIH)=10.866     E(NOE )=56.764     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.649    grad(E)=0.558      E(BOND)=3.852      E(ANGL)=20.923     |
 | E(IMPR)=3.072      E(VDW )=18.127     E(CDIH)=10.936     E(NOE )=56.740     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.478    grad(E)=0.401      E(BOND)=3.939      E(ANGL)=20.942     |
 | E(IMPR)=3.109      E(VDW )=17.984     E(CDIH)=10.996     E(NOE )=56.510     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.375    grad(E)=0.297      E(BOND)=3.907      E(ANGL)=21.041     |
 | E(IMPR)=2.998      E(VDW )=17.989     E(CDIH)=11.040     E(NOE )=56.399     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.301    grad(E)=0.308      E(BOND)=3.819      E(ANGL)=21.028     |
 | E(IMPR)=3.017      E(VDW )=17.944     E(CDIH)=11.118     E(NOE )=56.376     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.221    grad(E)=0.272      E(BOND)=3.843      E(ANGL)=20.885     |
 | E(IMPR)=3.026      E(VDW )=17.961     E(CDIH)=11.152     E(NOE )=56.354     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.165    grad(E)=0.257      E(BOND)=3.889      E(ANGL)=20.902     |
 | E(IMPR)=3.020      E(VDW )=17.982     E(CDIH)=11.166     E(NOE )=56.205     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.100    grad(E)=0.370      E(BOND)=3.837      E(ANGL)=20.792     |
 | E(IMPR)=3.041      E(VDW )=18.084     E(CDIH)=11.397     E(NOE )=55.950     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=    0.0001 -----------------------
 | Etotal =113.039    grad(E)=0.259      E(BOND)=3.849      E(ANGL)=20.803     |
 | E(IMPR)=3.006      E(VDW )=18.118     E(CDIH)=11.493     E(NOE )=55.771     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.979    grad(E)=0.218      E(BOND)=3.813      E(ANGL)=20.847     |
 | E(IMPR)=3.000      E(VDW )=17.928     E(CDIH)=11.495     E(NOE )=55.896     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.925    grad(E)=0.258      E(BOND)=3.824      E(ANGL)=20.944     |
 | E(IMPR)=2.984      E(VDW )=17.782     E(CDIH)=11.455     E(NOE )=55.935     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.877    grad(E)=0.220      E(BOND)=3.824      E(ANGL)=21.036     |
 | E(IMPR)=3.002      E(VDW )=17.756     E(CDIH)=11.442     E(NOE )=55.816     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.830    grad(E)=0.240      E(BOND)=3.797      E(ANGL)=20.929     |
 | E(IMPR)=2.968      E(VDW )=17.732     E(CDIH)=11.518     E(NOE )=55.885     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.771    grad(E)=0.301      E(BOND)=3.798      E(ANGL)=20.817     |
 | E(IMPR)=3.011      E(VDW )=17.758     E(CDIH)=11.590     E(NOE )=55.797     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.700    grad(E)=0.287      E(BOND)=3.822      E(ANGL)=20.873     |
 | E(IMPR)=3.025      E(VDW )=17.544     E(CDIH)=11.566     E(NOE )=55.870     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.625    grad(E)=0.367      E(BOND)=3.830      E(ANGL)=20.929     |
 | E(IMPR)=2.978      E(VDW )=17.437     E(CDIH)=11.497     E(NOE )=55.954     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.574    grad(E)=0.225      E(BOND)=3.831      E(ANGL)=20.902     |
 | E(IMPR)=2.980      E(VDW )=17.420     E(CDIH)=11.578     E(NOE )=55.863     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.538    grad(E)=0.260      E(BOND)=3.804      E(ANGL)=20.843     |
 | E(IMPR)=2.984      E(VDW )=17.513     E(CDIH)=11.553     E(NOE )=55.840     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.482    grad(E)=0.344      E(BOND)=3.808      E(ANGL)=20.909     |
 | E(IMPR)=2.995      E(VDW )=17.463     E(CDIH)=11.451     E(NOE )=55.856     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.425    grad(E)=0.253      E(BOND)=3.799      E(ANGL)=20.870     |
 | E(IMPR)=3.026      E(VDW )=17.413     E(CDIH)=11.475     E(NOE )=55.842     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.365    grad(E)=0.256      E(BOND)=3.815      E(ANGL)=20.822     |
 | E(IMPR)=2.996      E(VDW )=17.305     E(CDIH)=11.502     E(NOE )=55.924     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.293    grad(E)=0.301      E(BOND)=3.761      E(ANGL)=20.649     |
 | E(IMPR)=2.988      E(VDW )=17.312     E(CDIH)=11.428     E(NOE )=56.155     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.224    grad(E)=0.222      E(BOND)=3.845      E(ANGL)=20.730     |
 | E(IMPR)=2.980      E(VDW )=17.186     E(CDIH)=11.433     E(NOE )=56.050     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.176    grad(E)=0.248      E(BOND)=3.822      E(ANGL)=20.717     |
 | E(IMPR)=3.011      E(VDW )=17.196     E(CDIH)=11.443     E(NOE )=55.987     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.138    grad(E)=0.195      E(BOND)=3.754      E(ANGL)=20.732     |
 | E(IMPR)=2.977      E(VDW )=17.122     E(CDIH)=11.424     E(NOE )=56.128     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.097    grad(E)=0.260      E(BOND)=3.747      E(ANGL)=20.671     |
 | E(IMPR)=2.988      E(VDW )=17.118     E(CDIH)=11.513     E(NOE )=56.060     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.079 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.079  E(NOE)=  41.468

 NOEPRI: RMS diff. =   0.083,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.083,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.828977E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -53.415  Energy=    0.013 C=    1.000 Equil=  -70.065 Delta=   -6.650
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.387  Energy=    0.033 C=    1.000 Equil=  -31.762 Delta=  -10.375
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.806
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.80607     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.371133E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.523
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.523088     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.370
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.370410     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_99.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_99.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as true
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 EVALUATE: symbol $COUNT set to   100.0000     (real)
 X-PLOR> 
 X-PLOR>   coor swap end 
 COOR: selected coordinates swaped (main<->comp)
 X-PLOR>   coor copy end 
 COOR: selected main coordinates copied to comp
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 SELRPN>           (all) (all) weights * 1  vdw 0.002 end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =895.681    grad(E)=7.863      E(BOND)=18.008     E(ANGL)=44.145     |
 | E(IMPR)=5.492      E(VDW )=9.806      E(CDIH)=254.514    E(NOE )=563.715    |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =828.270    grad(E)=7.729      E(BOND)=16.633     E(ANGL)=67.189     |
 | E(IMPR)=9.364      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 EVALUATE: symbol $NSTEP1 set to    13333.0     (real)
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 EVALUATE: symbol $NSTEP2 set to    6666.00     (real)
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 DYNAmics>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: velocities assigned at   1000.0000 K, SEED=  920222019.    
 ASSVEL: maxwell distribution
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.13947     -0.08409     -0.14448
         ang. mom. [amu A/ps]  :   4948.39581 120993.70263  57263.44497
         kin. ener. [Kcal/mol] :      1.52366
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1540.254        E(kin)=760.726       temperature=948.735    |
 | Etotal =779.528    grad(E)=8.873      E(BOND)=16.633     E(ANGL)=26.876     |
 | E(IMPR)=0.936      E(VDW )=10.472     E(CDIH)=214.704    E(NOE )=509.908    |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=2012.424        E(kin)=814.567       temperature=1015.883   |
 | Etotal =1197.857   grad(E)=60.686     E(BOND)=250.542    E(ANGL)=366.775    |
 | E(IMPR)=112.794    E(VDW )=11.871     E(CDIH)=152.607    E(NOE )=303.269    |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1881.027        E(kin)=850.954       temperature=1061.263   |
 | Etotal =1030.073   grad(E)=58.157     E(BOND)=222.539    E(ANGL)=347.886    |
 | E(IMPR)=84.788     E(VDW )=13.425     E(CDIH)=120.821    E(NOE )=240.614    |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1835.501        E(kin)=815.838       temperature=1017.468   |
 | Etotal =1019.663   grad(E)=56.388     E(BOND)=210.063    E(ANGL)=444.289    |
 | E(IMPR)=76.719     E(VDW )=15.702     E(CDIH)=107.852    E(NOE )=165.039    |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1721.401        E(kin)=774.494       temperature=965.906    |
 | Etotal =946.907    grad(E)=56.459     E(BOND)=189.067    E(ANGL)=390.388    |
 | E(IMPR)=79.465     E(VDW )=18.118     E(CDIH)=102.018    E(NOE )=167.851    |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1730.910        E(kin)=781.050       temperature=974.082    |
 | Etotal =949.860    grad(E)=56.477     E(BOND)=208.758    E(ANGL)=390.826    |
 | E(IMPR)=87.640     E(VDW )=18.075     E(CDIH)=96.824     E(NOE )=147.737    |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1706.004        E(kin)=833.019       temperature=1038.895   |
 | Etotal =872.985    grad(E)=53.989     E(BOND)=208.712    E(ANGL)=296.145    |
 | E(IMPR)=72.020     E(VDW )=18.858     E(CDIH)=99.493     E(NOE )=177.757    |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1682.179        E(kin)=785.310       temperature=979.395    |
 | Etotal =896.869    grad(E)=55.714     E(BOND)=198.375    E(ANGL)=363.557    |
 | E(IMPR)=64.995     E(VDW )=23.863     E(CDIH)=84.704     E(NOE )=161.375    |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1735.740        E(kin)=777.699       temperature=969.903    |
 | Etotal =958.041    grad(E)=55.912     E(BOND)=203.836    E(ANGL)=350.110    |
 | E(IMPR)=87.865     E(VDW )=28.063     E(CDIH)=87.502     E(NOE )=200.665    |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1796.036        E(kin)=841.143       temperature=1049.027   |
 | Etotal =954.893    grad(E)=58.346     E(BOND)=218.474    E(ANGL)=325.791    |
 | E(IMPR)=74.502     E(VDW )=27.361     E(CDIH)=114.497    E(NOE )=194.268    |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1846.215        E(kin)=778.201       temperature=970.529    |
 | Etotal =1068.015   grad(E)=58.377     E(BOND)=219.148    E(ANGL)=439.210    |
 | E(IMPR)=106.097    E(VDW )=25.722     E(CDIH)=83.786     E(NOE )=194.052    |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1807.449        E(kin)=794.512       temperature=990.872    |
 | Etotal =1012.937   grad(E)=55.983     E(BOND)=213.043    E(ANGL)=405.260    |
 | E(IMPR)=72.967     E(VDW )=26.075     E(CDIH)=81.352     E(NOE )=214.240    |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1811.597        E(kin)=768.062       temperature=957.885    |
 | Etotal =1043.535   grad(E)=56.322     E(BOND)=234.827    E(ANGL)=389.901    |
 | E(IMPR)=106.008    E(VDW )=25.376     E(CDIH)=84.894     E(NOE )=202.529    |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1806.801        E(kin)=805.065       temperature=1004.032   |
 | Etotal =1001.737   grad(E)=57.954     E(BOND)=210.522    E(ANGL)=396.476    |
 | E(IMPR)=94.621     E(VDW )=25.692     E(CDIH)=108.691    E(NOE )=165.735    |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1755.470        E(kin)=842.471       temperature=1050.684   |
 | Etotal =912.999    grad(E)=53.730     E(BOND)=180.004    E(ANGL)=367.187    |
 | E(IMPR)=84.192     E(VDW )=24.798     E(CDIH)=107.026    E(NOE )=149.792    |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1769.866        E(kin)=807.348       temperature=1006.880   |
 | Etotal =962.518    grad(E)=56.807     E(BOND)=201.898    E(ANGL)=391.935    |
 | E(IMPR)=102.622    E(VDW )=23.625     E(CDIH)=109.102    E(NOE )=133.336    |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1738.735        E(kin)=817.652       temperature=1019.730   |
 | Etotal =921.083    grad(E)=54.588     E(BOND)=207.137    E(ANGL)=368.524    |
 | E(IMPR)=79.433     E(VDW )=21.093     E(CDIH)=103.034    E(NOE )=141.863    |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1730.877        E(kin)=812.701       temperature=1013.556   |
 | Etotal =918.176    grad(E)=54.666     E(BOND)=198.036    E(ANGL)=401.713    |
 | E(IMPR)=65.682     E(VDW )=20.244     E(CDIH)=84.639     E(NOE )=147.862    |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1753.903        E(kin)=813.068       temperature=1014.013   |
 | Etotal =940.835    grad(E)=55.483     E(BOND)=178.018    E(ANGL)=390.152    |
 | E(IMPR)=108.673    E(VDW )=21.674     E(CDIH)=85.161     E(NOE )=157.158    |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1773.433        E(kin)=833.600       temperature=1039.619   |
 | Etotal =939.833    grad(E)=55.344     E(BOND)=201.527    E(ANGL)=374.942    |
 | E(IMPR)=78.757     E(VDW )=23.523     E(CDIH)=96.492     E(NOE )=164.592    |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1754.109        E(kin)=786.298       temperature=980.627    |
 | Etotal =967.812    grad(E)=57.192     E(BOND)=214.147    E(ANGL)=414.134    |
 | E(IMPR)=103.740    E(VDW )=21.512     E(CDIH)=90.768     E(NOE )=123.511    |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1735.463        E(kin)=780.572       temperature=973.487    |
 | Etotal =954.890    grad(E)=56.332     E(BOND)=210.044    E(ANGL)=390.878    |
 | E(IMPR)=105.115    E(VDW )=20.170     E(CDIH)=79.405     E(NOE )=149.279    |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1714.854        E(kin)=795.668       temperature=992.313    |
 | Etotal =919.186    grad(E)=57.102     E(BOND)=204.260    E(ANGL)=341.816    |
 | E(IMPR)=87.531     E(VDW )=17.480     E(CDIH)=94.322     E(NOE )=173.777    |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1737.587        E(kin)=786.017       temperature=980.276    |
 | Etotal =951.571    grad(E)=55.414     E(BOND)=212.355    E(ANGL)=401.309    |
 | E(IMPR)=86.077     E(VDW )=19.261     E(CDIH)=87.236     E(NOE )=145.332    |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1729.844        E(kin)=784.855       temperature=978.827    |
 | Etotal =944.989    grad(E)=57.769     E(BOND)=218.205    E(ANGL)=388.353    |
 | E(IMPR)=114.331    E(VDW )=21.621     E(CDIH)=88.704     E(NOE )=113.776    |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1756.779        E(kin)=812.479       temperature=1013.278   |
 | Etotal =944.301    grad(E)=58.386     E(BOND)=226.625    E(ANGL)=386.065    |
 | E(IMPR)=90.012     E(VDW )=23.928     E(CDIH)=84.583     E(NOE )=133.087    |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1703.277        E(kin)=840.942       temperature=1048.776   |
 | Etotal =862.335    grad(E)=53.606     E(BOND)=185.386    E(ANGL)=370.221    |
 | E(IMPR)=99.413     E(VDW )=21.348     E(CDIH)=97.010     E(NOE )=88.958     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1710.701        E(kin)=812.316       temperature=1013.076   |
 | Etotal =898.385    grad(E)=54.809     E(BOND)=197.854    E(ANGL)=418.393    |
 | E(IMPR)=95.055     E(VDW )=19.958     E(CDIH)=110.462    E(NOE )=56.662     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1672.132        E(kin)=828.242       temperature=1032.938   |
 | Etotal =843.889    grad(E)=52.329     E(BOND)=190.037    E(ANGL)=352.906    |
 | E(IMPR)=114.508    E(VDW )=20.357     E(CDIH)=99.953     E(NOE )=66.129     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1660.882        E(kin)=786.449       temperature=980.815    |
 | Etotal =874.433    grad(E)=54.918     E(BOND)=209.284    E(ANGL)=355.291    |
 | E(IMPR)=86.998     E(VDW )=20.837     E(CDIH)=119.017    E(NOE )=83.005     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1681.786        E(kin)=780.496       temperature=973.391    |
 | Etotal =901.291    grad(E)=54.964     E(BOND)=217.780    E(ANGL)=383.452    |
 | E(IMPR)=87.798     E(VDW )=23.181     E(CDIH)=110.183    E(NOE )=78.896     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1659.199        E(kin)=795.978       temperature=992.700    |
 | Etotal =863.221    grad(E)=54.735     E(BOND)=218.742    E(ANGL)=361.672    |
 | E(IMPR)=101.651    E(VDW )=23.930     E(CDIH)=98.309     E(NOE )=58.917     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1680.345        E(kin)=795.549       temperature=992.165    |
 | Etotal =884.796    grad(E)=56.489     E(BOND)=202.391    E(ANGL)=377.835    |
 | E(IMPR)=88.720     E(VDW )=23.472     E(CDIH)=105.720    E(NOE )=86.658     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1632.010        E(kin)=806.623       temperature=1005.976   |
 | Etotal =825.387    grad(E)=56.263     E(BOND)=213.101    E(ANGL)=346.436    |
 | E(IMPR)=87.762     E(VDW )=23.129     E(CDIH)=76.480     E(NOE )=78.478     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1653.761        E(kin)=817.744       temperature=1019.845   |
 | Etotal =836.017    grad(E)=53.297     E(BOND)=186.260    E(ANGL)=381.943    |
 | E(IMPR)=81.969     E(VDW )=24.602     E(CDIH)=77.184     E(NOE )=84.058     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1604.198        E(kin)=800.044       temperature=997.770    |
 | Etotal =804.154    grad(E)=54.524     E(BOND)=188.579    E(ANGL)=396.649    |
 | E(IMPR)=85.426     E(VDW )=25.011     E(CDIH)=77.684     E(NOE )=30.805     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1604.036        E(kin)=808.859       temperature=1008.764   |
 | Etotal =795.177    grad(E)=52.154     E(BOND)=171.818    E(ANGL)=386.998    |
 | E(IMPR)=87.353     E(VDW )=28.433     E(CDIH)=77.892     E(NOE )=42.683     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1649.850        E(kin)=783.107       temperature=976.648    |
 | Etotal =866.743    grad(E)=55.795     E(BOND)=219.665    E(ANGL)=393.658    |
 | E(IMPR)=101.324    E(VDW )=32.529     E(CDIH)=94.145     E(NOE )=25.422     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1636.190        E(kin)=837.163       temperature=1044.063   |
 | Etotal =799.028    grad(E)=54.898     E(BOND)=213.898    E(ANGL)=364.233    |
 | E(IMPR)=69.154     E(VDW )=33.959     E(CDIH)=65.796     E(NOE )=51.988     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1636.184        E(kin)=782.892       temperature=976.380    |
 | Etotal =853.292    grad(E)=54.948     E(BOND)=234.121    E(ANGL)=379.672    |
 | E(IMPR)=83.527     E(VDW )=36.742     E(CDIH)=56.341     E(NOE )=62.888     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1624.832        E(kin)=786.616       temperature=981.024    |
 | Etotal =838.216    grad(E)=55.438     E(BOND)=198.234    E(ANGL)=389.048    |
 | E(IMPR)=98.355     E(VDW )=38.930     E(CDIH)=52.949     E(NOE )=60.700     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1606.802        E(kin)=814.208       temperature=1015.435   |
 | Etotal =792.594    grad(E)=54.499     E(BOND)=212.882    E(ANGL)=337.649    |
 | E(IMPR)=89.283     E(VDW )=44.867     E(CDIH)=52.775     E(NOE )=55.137     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1624.383        E(kin)=804.415       temperature=1003.222   |
 | Etotal =819.969    grad(E)=54.487     E(BOND)=204.415    E(ANGL)=352.895    |
 | E(IMPR)=94.052     E(VDW )=46.379     E(CDIH)=52.053     E(NOE )=70.174     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1634.424        E(kin)=786.969       temperature=981.464    |
 | Etotal =847.455    grad(E)=56.783     E(BOND)=199.153    E(ANGL)=397.513    |
 | E(IMPR)=89.069     E(VDW )=47.694     E(CDIH)=42.314     E(NOE )=71.711     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1652.583        E(kin)=786.192       temperature=980.495    |
 | Etotal =866.391    grad(E)=59.698     E(BOND)=250.856    E(ANGL)=353.233    |
 | E(IMPR)=113.404    E(VDW )=46.858     E(CDIH)=34.322     E(NOE )=67.718     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1646.777        E(kin)=781.319       temperature=974.418    |
 | Etotal =865.458    grad(E)=59.652     E(BOND)=213.000    E(ANGL)=391.282    |
 | E(IMPR)=104.749    E(VDW )=53.903     E(CDIH)=35.047     E(NOE )=67.477     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1648.708        E(kin)=791.938       temperature=987.662    |
 | Etotal =856.769    grad(E)=58.054     E(BOND)=228.613    E(ANGL)=365.979    |
 | E(IMPR)=73.793     E(VDW )=55.784     E(CDIH)=54.377     E(NOE )=78.224     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1640.471        E(kin)=769.214       temperature=959.321    |
 | Etotal =871.257    grad(E)=60.686     E(BOND)=237.022    E(ANGL)=400.314    |
 | E(IMPR)=66.877     E(VDW )=56.844     E(CDIH)=47.816     E(NOE )=62.384     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1707.191        E(kin)=821.004       temperature=1023.910   |
 | Etotal =886.187    grad(E)=56.884     E(BOND)=217.480    E(ANGL)=402.281    |
 | E(IMPR)=89.220     E(VDW )=60.963     E(CDIH)=60.298     E(NOE )=55.946     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1670.744        E(kin)=774.077       temperature=965.387    |
 | Etotal =896.666    grad(E)=59.663     E(BOND)=221.776    E(ANGL)=388.648    |
 | E(IMPR)=92.900     E(VDW )=65.835     E(CDIH)=68.873     E(NOE )=58.636     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1725.968        E(kin)=809.007       temperature=1008.948   |
 | Etotal =916.962    grad(E)=60.226     E(BOND)=249.275    E(ANGL)=396.790    |
 | E(IMPR)=93.533     E(VDW )=63.585     E(CDIH)=67.320     E(NOE )=46.458     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1679.778        E(kin)=846.625       temperature=1055.864   |
 | Etotal =833.153    grad(E)=57.998     E(BOND)=217.456    E(ANGL)=379.063    |
 | E(IMPR)=65.283     E(VDW )=55.167     E(CDIH)=64.821     E(NOE )=51.363     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1673.006        E(kin)=773.672       temperature=964.882    |
 | Etotal =899.334    grad(E)=58.996     E(BOND)=236.849    E(ANGL)=375.177    |
 | E(IMPR)=100.639    E(VDW )=52.650     E(CDIH)=65.724     E(NOE )=68.296     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1679.059        E(kin)=801.222       temperature=999.239    |
 | Etotal =877.837    grad(E)=58.315     E(BOND)=212.104    E(ANGL)=423.204    |
 | E(IMPR)=69.443     E(VDW )=50.294     E(CDIH)=75.069     E(NOE )=47.723     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1658.267        E(kin)=814.278       temperature=1015.523   |
 | Etotal =843.989    grad(E)=57.586     E(BOND)=207.470    E(ANGL)=371.087    |
 | E(IMPR)=94.739     E(VDW )=50.412     E(CDIH)=69.808     E(NOE )=50.473     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1642.174        E(kin)=794.670       temperature=991.069    |
 | Etotal =847.503    grad(E)=60.492     E(BOND)=222.910    E(ANGL)=389.570    |
 | E(IMPR)=66.059     E(VDW )=46.697     E(CDIH)=72.572     E(NOE )=49.696     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1635.283        E(kin)=798.558       temperature=995.917    |
 | Etotal =836.725    grad(E)=59.629     E(BOND)=241.008    E(ANGL)=359.536    |
 | E(IMPR)=78.918     E(VDW )=45.926     E(CDIH)=79.045     E(NOE )=32.293     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1612.525        E(kin)=802.098       temperature=1000.332   |
 | Etotal =810.428    grad(E)=58.106     E(BOND)=224.111    E(ANGL)=352.478    |
 | E(IMPR)=91.219     E(VDW )=51.350     E(CDIH)=74.302     E(NOE )=16.968     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1616.580        E(kin)=808.697       temperature=1008.563   |
 | Etotal =807.883    grad(E)=57.875     E(BOND)=215.282    E(ANGL)=366.592    |
 | E(IMPR)=72.283     E(VDW )=54.991     E(CDIH)=72.087     E(NOE )=26.648     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1623.595        E(kin)=790.360       temperature=985.694    |
 | Etotal =833.235    grad(E)=59.006     E(BOND)=232.031    E(ANGL)=362.926    |
 | E(IMPR)=84.306     E(VDW )=56.092     E(CDIH)=66.572     E(NOE )=31.309     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1632.540        E(kin)=811.892       temperature=1012.547   |
 | Etotal =820.648    grad(E)=58.871     E(BOND)=234.718    E(ANGL)=363.448    |
 | E(IMPR)=81.468     E(VDW )=54.296     E(CDIH)=50.130     E(NOE )=36.588     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1645.151        E(kin)=829.442       temperature=1034.434   |
 | Etotal =815.709    grad(E)=58.043     E(BOND)=205.905    E(ANGL)=366.473    |
 | E(IMPR)=109.695    E(VDW )=55.376     E(CDIH)=49.834     E(NOE )=28.426     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1626.160        E(kin)=793.185       temperature=989.217    |
 | Etotal =832.975    grad(E)=60.159     E(BOND)=222.654    E(ANGL)=397.830    |
 | E(IMPR)=86.915     E(VDW )=52.334     E(CDIH)=46.242     E(NOE )=27.000     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1637.503        E(kin)=834.344       temperature=1040.548   |
 | Etotal =803.159    grad(E)=56.723     E(BOND)=212.813    E(ANGL)=367.360    |
 | E(IMPR)=99.045     E(VDW )=49.298     E(CDIH)=49.208     E(NOE )=25.435     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1578.137        E(kin)=802.306       temperature=1000.592   |
 | Etotal =775.831    grad(E)=56.377     E(BOND)=202.329    E(ANGL)=371.118    |
 | E(IMPR)=87.023     E(VDW )=49.557     E(CDIH)=43.220     E(NOE )=22.584     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1545.027        E(kin)=833.617       temperature=1039.640   |
 | Etotal =711.411    grad(E)=54.072     E(BOND)=202.228    E(ANGL)=337.297    |
 | E(IMPR)=57.271     E(VDW )=44.930     E(CDIH)=49.754     E(NOE )=19.931     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1580.428        E(kin)=807.066       temperature=1006.528   |
 | Etotal =773.362    grad(E)=60.632     E(BOND)=222.172    E(ANGL)=345.293    |
 | E(IMPR)=60.907     E(VDW )=43.414     E(CDIH)=62.545     E(NOE )=39.031     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1567.086        E(kin)=817.799       temperature=1019.913   |
 | Etotal =749.287    grad(E)=56.414     E(BOND)=205.087    E(ANGL)=334.692    |
 | E(IMPR)=85.882     E(VDW )=43.007     E(CDIH)=50.468     E(NOE )=30.151     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1554.062        E(kin)=776.854       temperature=968.850    |
 | Etotal =777.208    grad(E)=59.919     E(BOND)=237.475    E(ANGL)=352.851    |
 | E(IMPR)=77.779     E(VDW )=41.833     E(CDIH)=43.813     E(NOE )=23.456     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1560.404        E(kin)=797.832       temperature=995.012    |
 | Etotal =762.572    grad(E)=57.486     E(BOND)=207.081    E(ANGL)=370.290    |
 | E(IMPR)=87.979     E(VDW )=43.557     E(CDIH)=33.819     E(NOE )=19.846     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1546.662        E(kin)=818.788       temperature=1021.147   |
 | Etotal =727.874    grad(E)=56.277     E(BOND)=208.786    E(ANGL)=338.411    |
 | E(IMPR)=78.857     E(VDW )=45.210     E(CDIH)=29.901     E(NOE )=26.709     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1551.148        E(kin)=792.179       temperature=987.962    |
 | Etotal =758.969    grad(E)=61.544     E(BOND)=239.078    E(ANGL)=352.534    |
 | E(IMPR)=69.501     E(VDW )=43.626     E(CDIH)=23.351     E(NOE )=30.880     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1539.446        E(kin)=803.477       temperature=1002.052   |
 | Etotal =735.969    grad(E)=55.615     E(BOND)=190.829    E(ANGL)=368.966    |
 | E(IMPR)=77.696     E(VDW )=45.001     E(CDIH)=23.647     E(NOE )=29.829     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1524.010        E(kin)=825.805       temperature=1029.898   |
 | Etotal =698.205    grad(E)=56.217     E(BOND)=201.974    E(ANGL)=303.533    |
 | E(IMPR)=97.158     E(VDW )=46.910     E(CDIH)=29.919     E(NOE )=18.711     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1543.966        E(kin)=804.894       temperature=1003.819   |
 | Etotal =739.072    grad(E)=55.962     E(BOND)=202.685    E(ANGL)=337.126    |
 | E(IMPR)=92.615     E(VDW )=46.789     E(CDIH)=42.810     E(NOE )=17.047     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1569.362        E(kin)=789.401       temperature=984.498    |
 | Etotal =779.961    grad(E)=58.428     E(BOND)=235.161    E(ANGL)=345.971    |
 | E(IMPR)=79.396     E(VDW )=49.307     E(CDIH)=53.329     E(NOE )=16.796     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1594.804        E(kin)=801.750       temperature=999.899    |
 | Etotal =793.053    grad(E)=59.999     E(BOND)=231.916    E(ANGL)=358.860    |
 | E(IMPR)=77.746     E(VDW )=49.065     E(CDIH)=47.166     E(NOE )=28.301     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1556.973        E(kin)=808.979       temperature=1008.914   |
 | Etotal =747.994    grad(E)=58.272     E(BOND)=222.486    E(ANGL)=312.203    |
 | E(IMPR)=101.132    E(VDW )=46.948     E(CDIH)=38.508     E(NOE )=26.717     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1577.820        E(kin)=785.862       temperature=980.084    |
 | Etotal =791.958    grad(E)=59.864     E(BOND)=238.225    E(ANGL)=355.754    |
 | E(IMPR)=79.109     E(VDW )=43.641     E(CDIH)=44.579     E(NOE )=30.651     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1595.604        E(kin)=805.026       temperature=1003.984   |
 | Etotal =790.578    grad(E)=58.952     E(BOND)=230.844    E(ANGL)=362.418    |
 | E(IMPR)=70.143     E(VDW )=40.524     E(CDIH)=50.023     E(NOE )=36.627     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1580.796        E(kin)=836.806       temperature=1043.618   |
 | Etotal =743.990    grad(E)=58.753     E(BOND)=230.104    E(ANGL)=326.540    |
 | E(IMPR)=75.386     E(VDW )=37.736     E(CDIH)=52.703     E(NOE )=21.520     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1556.395        E(kin)=832.970       temperature=1038.834   |
 | Etotal =723.425    grad(E)=58.552     E(BOND)=215.238    E(ANGL)=331.833    |
 | E(IMPR)=70.339     E(VDW )=35.137     E(CDIH)=50.684     E(NOE )=20.196     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1531.245        E(kin)=799.163       temperature=996.672    |
 | Etotal =732.082    grad(E)=56.984     E(BOND)=213.051    E(ANGL)=334.313    |
 | E(IMPR)=74.909     E(VDW )=31.816     E(CDIH)=56.859     E(NOE )=21.134     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1570.377        E(kin)=796.435       temperature=993.269    |
 | Etotal =773.942    grad(E)=58.769     E(BOND)=257.326    E(ANGL)=333.021    |
 | E(IMPR)=73.756     E(VDW )=29.867     E(CDIH)=49.211     E(NOE )=30.761     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1541.313        E(kin)=817.554       temperature=1019.608   |
 | Etotal =723.758    grad(E)=59.377     E(BOND)=207.839    E(ANGL)=330.253    |
 | E(IMPR)=84.708     E(VDW )=28.443     E(CDIH)=44.257     E(NOE )=28.259     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1545.889        E(kin)=814.250       temperature=1015.488   |
 | Etotal =731.638    grad(E)=58.119     E(BOND)=222.639    E(ANGL)=333.225    |
 | E(IMPR)=79.058     E(VDW )=28.962     E(CDIH)=52.513     E(NOE )=15.241     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1550.707        E(kin)=794.724       temperature=991.136    |
 | Etotal =755.983    grad(E)=59.171     E(BOND)=212.087    E(ANGL)=349.175    |
 | E(IMPR)=73.397     E(VDW )=28.506     E(CDIH)=64.055     E(NOE )=28.763     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1589.969        E(kin)=842.127       temperature=1050.254   |
 | Etotal =747.843    grad(E)=58.722     E(BOND)=209.882    E(ANGL)=357.307    |
 | E(IMPR)=68.910     E(VDW )=25.624     E(CDIH)=63.410     E(NOE )=22.710     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1562.914        E(kin)=789.530       temperature=984.659    |
 | Etotal =773.383    grad(E)=61.202     E(BOND)=247.207    E(ANGL)=351.435    |
 | E(IMPR)=75.128     E(VDW )=23.187     E(CDIH)=60.153     E(NOE )=16.273     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1552.182        E(kin)=788.136       temperature=982.920    |
 | Etotal =764.046    grad(E)=61.321     E(BOND)=240.311    E(ANGL)=336.268    |
 | E(IMPR)=78.970     E(VDW )=20.856     E(CDIH)=56.604     E(NOE )=31.037     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1577.617        E(kin)=789.717       temperature=984.891    |
 | Etotal =787.900    grad(E)=61.061     E(BOND)=240.672    E(ANGL)=371.474    |
 | E(IMPR)=80.631     E(VDW )=19.230     E(CDIH)=50.976     E(NOE )=24.917     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1523.891        E(kin)=791.829       temperature=987.525    |
 | Etotal =732.062    grad(E)=59.460     E(BOND)=222.789    E(ANGL)=335.652    |
 | E(IMPR)=86.631     E(VDW )=18.052     E(CDIH)=37.548     E(NOE )=31.391     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1565.766        E(kin)=786.938       temperature=981.425    |
 | Etotal =778.828    grad(E)=61.166     E(BOND)=244.344    E(ANGL)=362.340    |
 | E(IMPR)=78.641     E(VDW )=17.002     E(CDIH)=35.192     E(NOE )=41.309     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1584.289        E(kin)=796.440       temperature=993.276    |
 | Etotal =787.849    grad(E)=61.385     E(BOND)=243.615    E(ANGL)=382.002    |
 | E(IMPR)=84.968     E(VDW )=17.373     E(CDIH)=29.931     E(NOE )=29.960     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1558.346        E(kin)=817.867       temperature=1019.999   |
 | Etotal =740.479    grad(E)=59.138     E(BOND)=226.104    E(ANGL)=348.149    |
 | E(IMPR)=87.877     E(VDW )=17.171     E(CDIH)=34.565     E(NOE )=26.612     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1595.920        E(kin)=797.216       temperature=994.244    |
 | Etotal =798.704    grad(E)=58.991     E(BOND)=214.115    E(ANGL)=384.009    |
 | E(IMPR)=94.753     E(VDW )=17.126     E(CDIH)=52.745     E(NOE )=35.955     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1618.830        E(kin)=795.362       temperature=991.932    |
 | Etotal =823.467    grad(E)=62.113     E(BOND)=242.787    E(ANGL)=390.680    |
 | E(IMPR)=95.981     E(VDW )=18.332     E(CDIH)=54.925     E(NOE )=20.764     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1580.346        E(kin)=829.008       temperature=1033.893   |
 | Etotal =751.338    grad(E)=60.151     E(BOND)=249.045    E(ANGL)=333.339    |
 | E(IMPR)=85.835     E(VDW )=18.534     E(CDIH)=43.377     E(NOE )=21.208     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1617.792        E(kin)=783.130       temperature=976.676    |
 | Etotal =834.662    grad(E)=62.883     E(BOND)=251.844    E(ANGL)=401.998    |
 | E(IMPR)=68.262     E(VDW )=17.740     E(CDIH)=57.527     E(NOE )=37.291     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1606.593        E(kin)=805.777       temperature=1004.921   |
 | Etotal =800.816    grad(E)=62.364     E(BOND)=241.059    E(ANGL)=374.747    |
 | E(IMPR)=87.605     E(VDW )=18.507     E(CDIH)=60.348     E(NOE )=18.550     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1589.091        E(kin)=811.362       temperature=1011.886   |
 | Etotal =777.729    grad(E)=61.033     E(BOND)=230.065    E(ANGL)=359.422    |
 | E(IMPR)=87.010     E(VDW )=17.963     E(CDIH)=50.553     E(NOE )=32.716     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1609.674        E(kin)=778.981       temperature=971.503    |
 | Etotal =830.693    grad(E)=63.368     E(BOND)=255.007    E(ANGL)=376.418    |
 | E(IMPR)=106.010    E(VDW )=19.012     E(CDIH)=57.872     E(NOE )=16.373     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1627.520        E(kin)=783.651       temperature=977.327    |
 | Etotal =843.868    grad(E)=62.802     E(BOND)=233.880    E(ANGL)=378.406    |
 | E(IMPR)=121.234    E(VDW )=18.350     E(CDIH)=70.660     E(NOE )=21.339     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1649.520        E(kin)=800.110       temperature=997.853    |
 | Etotal =849.410    grad(E)=64.959     E(BOND)=229.103    E(ANGL)=392.822    |
 | E(IMPR)=109.345    E(VDW )=20.538     E(CDIH)=78.219     E(NOE )=19.382     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1604.445        E(kin)=804.560       temperature=1003.402   |
 | Etotal =799.885    grad(E)=64.448     E(BOND)=247.435    E(ANGL)=358.043    |
 | E(IMPR)=85.985     E(VDW )=19.477     E(CDIH)=67.155     E(NOE )=21.791     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1601.535        E(kin)=757.813       temperature=945.103    |
 | Etotal =843.722    grad(E)=65.420     E(BOND)=256.157    E(ANGL)=372.464    |
 | E(IMPR)=103.852    E(VDW )=19.115     E(CDIH)=70.755     E(NOE )=21.379     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1615.982        E(kin)=768.431       temperature=958.345    |
 | Etotal =847.551    grad(E)=66.448     E(BOND)=256.788    E(ANGL)=374.267    |
 | E(IMPR)=103.683    E(VDW )=18.823     E(CDIH)=65.694     E(NOE )=28.296     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1617.610        E(kin)=800.003       temperature=997.720    |
 | Etotal =817.607    grad(E)=62.923     E(BOND)=246.683    E(ANGL)=344.723    |
 | E(IMPR)=114.945    E(VDW )=17.372     E(CDIH)=59.270     E(NOE )=34.614     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1664.862        E(kin)=795.008       temperature=991.491    |
 | Etotal =869.854    grad(E)=66.074     E(BOND)=244.346    E(ANGL)=416.849    |
 | E(IMPR)=93.424     E(VDW )=15.716     E(CDIH)=62.424     E(NOE )=37.095     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1616.451        E(kin)=810.263       temperature=1010.515   |
 | Etotal =806.189    grad(E)=63.683     E(BOND)=222.021    E(ANGL)=369.692    |
 | E(IMPR)=84.617     E(VDW )=15.566     E(CDIH)=70.348     E(NOE )=43.946     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1626.816        E(kin)=820.647       temperature=1023.466   |
 | Etotal =806.169    grad(E)=68.293     E(BOND)=224.355    E(ANGL)=392.542    |
 | E(IMPR)=77.901     E(VDW )=14.725     E(CDIH)=67.092     E(NOE )=29.553     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1596.609        E(kin)=812.957       temperature=1013.876   |
 | Etotal =783.652    grad(E)=61.981     E(BOND)=258.295    E(ANGL)=334.478    |
 | E(IMPR)=84.929     E(VDW )=14.756     E(CDIH)=54.068     E(NOE )=37.126     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1596.508        E(kin)=815.137       temperature=1016.594   |
 | Etotal =781.371    grad(E)=63.181     E(BOND)=237.767    E(ANGL)=351.215    |
 | E(IMPR)=103.975    E(VDW )=16.086     E(CDIH)=55.303     E(NOE )=17.025     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1606.057        E(kin)=820.505       temperature=1023.289   |
 | Etotal =785.552    grad(E)=64.856     E(BOND)=241.461    E(ANGL)=333.319    |
 | E(IMPR)=122.525    E(VDW )=17.053     E(CDIH)=56.498     E(NOE )=14.696     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1594.444        E(kin)=764.337       temperature=953.239    |
 | Etotal =830.107    grad(E)=64.723     E(BOND)=259.348    E(ANGL)=389.657    |
 | E(IMPR)=83.451     E(VDW )=16.460     E(CDIH)=64.193     E(NOE )=16.999     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1616.573        E(kin)=799.628       temperature=997.251    |
 | Etotal =816.946    grad(E)=62.855     E(BOND)=269.147    E(ANGL)=346.698    |
 | E(IMPR)=106.855    E(VDW )=17.196     E(CDIH)=51.837     E(NOE )=25.212     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1586.720        E(kin)=842.950       temperature=1051.280   |
 | Etotal =743.770    grad(E)=61.370     E(BOND)=236.931    E(ANGL)=342.615    |
 | E(IMPR)=77.625     E(VDW )=17.680     E(CDIH)=42.426     E(NOE )=26.493     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1611.962        E(kin)=774.230       temperature=965.577    |
 | Etotal =837.732    grad(E)=64.702     E(BOND)=265.878    E(ANGL)=401.157    |
 | E(IMPR)=74.261     E(VDW )=19.057     E(CDIH)=51.689     E(NOE )=25.690     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1609.015        E(kin)=794.252       temperature=990.548    |
 | Etotal =814.763    grad(E)=65.453     E(BOND)=249.670    E(ANGL)=371.175    |
 | E(IMPR)=88.567     E(VDW )=16.635     E(CDIH)=55.870     E(NOE )=32.845     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1611.989        E(kin)=784.194       temperature=978.004    |
 | Etotal =827.795    grad(E)=64.415     E(BOND)=260.675    E(ANGL)=347.747    |
 | E(IMPR)=118.376    E(VDW )=14.877     E(CDIH)=53.482     E(NOE )=32.638     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1608.883        E(kin)=798.738       temperature=996.142    |
 | Etotal =810.145    grad(E)=67.729     E(BOND)=280.577    E(ANGL)=328.061    |
 | E(IMPR)=110.911    E(VDW )=15.899     E(CDIH)=48.815     E(NOE )=25.883     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1595.342        E(kin)=822.458       temperature=1025.724   |
 | Etotal =772.883    grad(E)=65.117     E(BOND)=269.650    E(ANGL)=347.726    |
 | E(IMPR)=68.307     E(VDW )=15.793     E(CDIH)=48.280     E(NOE )=23.128     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1593.395        E(kin)=746.728       temperature=931.278    |
 | Etotal =846.667    grad(E)=67.101     E(BOND)=244.209    E(ANGL)=441.320    |
 | E(IMPR)=78.999     E(VDW )=18.333     E(CDIH)=40.778     E(NOE )=23.027     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1585.844        E(kin)=788.257       temperature=983.071    |
 | Etotal =797.587    grad(E)=66.162     E(BOND)=247.056    E(ANGL)=374.487    |
 | E(IMPR)=83.284     E(VDW )=19.024     E(CDIH)=39.834     E(NOE )=33.902     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1565.637        E(kin)=849.912       temperature=1059.963   |
 | Etotal =715.726    grad(E)=58.051     E(BOND)=216.541    E(ANGL)=312.516    |
 | E(IMPR)=94.089     E(VDW )=16.369     E(CDIH)=47.247     E(NOE )=28.964     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1608.850        E(kin)=784.895       temperature=978.878    |
 | Etotal =823.955    grad(E)=64.661     E(BOND)=260.836    E(ANGL)=401.132    |
 | E(IMPR)=79.554     E(VDW )=16.817     E(CDIH)=40.383     E(NOE )=25.232     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1568.901        E(kin)=831.671       temperature=1037.214   |
 | Etotal =737.231    grad(E)=61.672     E(BOND)=216.521    E(ANGL)=347.969    |
 | E(IMPR)=83.852     E(VDW )=19.503     E(CDIH)=51.599     E(NOE )=17.786     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1598.517        E(kin)=797.839       temperature=995.020    |
 | Etotal =800.678    grad(E)=63.731     E(BOND)=267.659    E(ANGL)=361.178    |
 | E(IMPR)=67.835     E(VDW )=22.927     E(CDIH)=64.832     E(NOE )=16.248     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1583.985        E(kin)=786.216       temperature=980.525    |
 | Etotal =797.769    grad(E)=65.022     E(BOND)=253.223    E(ANGL)=362.544    |
 | E(IMPR)=80.546     E(VDW )=22.721     E(CDIH)=62.295     E(NOE )=16.440     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1610.617        E(kin)=824.770       temperature=1028.607   |
 | Etotal =785.848    grad(E)=65.155     E(BOND)=254.442    E(ANGL)=349.863    |
 | E(IMPR)=72.312     E(VDW )=23.584     E(CDIH)=67.030     E(NOE )=18.617     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1574.352        E(kin)=821.143       temperature=1024.084   |
 | Etotal =753.209    grad(E)=63.290     E(BOND)=212.327    E(ANGL)=358.628    |
 | E(IMPR)=69.715     E(VDW )=23.377     E(CDIH)=50.790     E(NOE )=38.373     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1576.068        E(kin)=827.587       temperature=1032.121   |
 | Etotal =748.481    grad(E)=61.936     E(BOND)=223.592    E(ANGL)=330.523    |
 | E(IMPR)=95.151     E(VDW )=24.651     E(CDIH)=48.308     E(NOE )=26.256     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1602.211        E(kin)=772.406       temperature=963.302    |
 | Etotal =829.805    grad(E)=66.040     E(BOND)=270.957    E(ANGL)=345.311    |
 | E(IMPR)=108.087    E(VDW )=26.763     E(CDIH)=43.958     E(NOE )=34.730     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1589.720        E(kin)=793.977       temperature=990.204    |
 | Etotal =795.743    grad(E)=62.160     E(BOND)=245.863    E(ANGL)=356.765    |
 | E(IMPR)=95.867     E(VDW )=27.500     E(CDIH)=47.408     E(NOE )=22.340     |
 -------------------------------------------------------------------------------
 --------------- step=  6700 at     33.50000 ps --------------------------------
 | E(kin)+E(total)=1570.994        E(kin)=799.064       temperature=996.548    |
 | Etotal =771.931    grad(E)=62.151     E(BOND)=236.319    E(ANGL)=362.194    |
 | E(IMPR)=81.400     E(VDW )=26.799     E(CDIH)=47.013     E(NOE )=18.205     |
 -------------------------------------------------------------------------------
 --------------- step=  6750 at     33.75000 ps --------------------------------
 | E(kin)+E(total)=1574.596        E(kin)=755.691       temperature=942.456    |
 | Etotal =818.905    grad(E)=65.397     E(BOND)=250.702    E(ANGL)=375.007    |
 | E(IMPR)=98.330     E(VDW )=24.775     E(CDIH)=46.754     E(NOE )=23.337     |
 -------------------------------------------------------------------------------
 --------------- step=  6800 at     34.00000 ps --------------------------------
 | E(kin)+E(total)=1550.813        E(kin)=812.200       temperature=1012.931   |
 | Etotal =738.613    grad(E)=63.306     E(BOND)=214.543    E(ANGL)=363.643    |
 | E(IMPR)=77.955     E(VDW )=22.735     E(CDIH)=42.434     E(NOE )=17.304     |
 -------------------------------------------------------------------------------
 --------------- step=  6850 at     34.25000 ps --------------------------------
 | E(kin)+E(total)=1544.709        E(kin)=805.539       temperature=1004.624   |
 | Etotal =739.170    grad(E)=61.915     E(BOND)=248.376    E(ANGL)=339.020    |
 | E(IMPR)=79.840     E(VDW )=22.298     E(CDIH)=40.647     E(NOE )=8.990      |
 -------------------------------------------------------------------------------
 --------------- step=  6900 at     34.50000 ps --------------------------------
 | E(kin)+E(total)=1567.178        E(kin)=790.174       temperature=985.461    |
 | Etotal =777.004    grad(E)=60.190     E(BOND)=232.325    E(ANGL)=357.202    |
 | E(IMPR)=106.133    E(VDW )=20.972     E(CDIH)=44.941     E(NOE )=15.431     |
 -------------------------------------------------------------------------------
 --------------- step=  6950 at     34.75000 ps --------------------------------
 | E(kin)+E(total)=1581.317        E(kin)=832.922       temperature=1038.774   |
 | Etotal =748.395    grad(E)=59.356     E(BOND)=225.830    E(ANGL)=345.303    |
 | E(IMPR)=88.775     E(VDW )=22.324     E(CDIH)=40.601     E(NOE )=25.564     |
 -------------------------------------------------------------------------------
 --------------- step=  7000 at     35.00000 ps --------------------------------
 | E(kin)+E(total)=1573.814        E(kin)=785.948       temperature=980.191    |
 | Etotal =787.866    grad(E)=63.879     E(BOND)=254.470    E(ANGL)=356.313    |
 | E(IMPR)=83.432     E(VDW )=22.826     E(CDIH)=48.187     E(NOE )=22.638     |
 -------------------------------------------------------------------------------
 --------------- step=  7050 at     35.25000 ps --------------------------------
 | E(kin)+E(total)=1594.329        E(kin)=774.990       temperature=966.525    |
 | Etotal =819.339    grad(E)=61.515     E(BOND)=251.122    E(ANGL)=398.427    |
 | E(IMPR)=79.615     E(VDW )=26.336     E(CDIH)=45.756     E(NOE )=18.083     |
 -------------------------------------------------------------------------------
 --------------- step=  7100 at     35.50000 ps --------------------------------
 | E(kin)+E(total)=1589.204        E(kin)=804.743       temperature=1003.632   |
 | Etotal =784.461    grad(E)=59.842     E(BOND)=225.671    E(ANGL)=375.740    |
 | E(IMPR)=74.463     E(VDW )=31.092     E(CDIH)=48.611     E(NOE )=28.883     |
 -------------------------------------------------------------------------------
 --------------- step=  7150 at     35.75000 ps --------------------------------
 | E(kin)+E(total)=1584.623        E(kin)=791.047       temperature=986.550    |
 | Etotal =793.576    grad(E)=61.259     E(BOND)=231.505    E(ANGL)=376.018    |
 | E(IMPR)=92.359     E(VDW )=33.632     E(CDIH)=41.658     E(NOE )=18.404     |
 -------------------------------------------------------------------------------
 --------------- step=  7200 at     36.00000 ps --------------------------------
 | E(kin)+E(total)=1602.326        E(kin)=801.196       temperature=999.207    |
 | Etotal =801.130    grad(E)=63.505     E(BOND)=255.531    E(ANGL)=382.251    |
 | E(IMPR)=64.323     E(VDW )=32.633     E(CDIH)=46.390     E(NOE )=20.001     |
 -------------------------------------------------------------------------------
 --------------- step=  7250 at     36.25000 ps --------------------------------
 | E(kin)+E(total)=1580.272        E(kin)=824.948       temperature=1028.829   |
 | Etotal =755.324    grad(E)=61.424     E(BOND)=236.436    E(ANGL)=354.368    |
 | E(IMPR)=72.894     E(VDW )=30.073     E(CDIH)=47.458     E(NOE )=14.095     |
 -------------------------------------------------------------------------------
 --------------- step=  7300 at     36.50000 ps --------------------------------
 | E(kin)+E(total)=1575.025        E(kin)=790.621       temperature=986.019    |
 | Etotal =784.404    grad(E)=62.266     E(BOND)=216.404    E(ANGL)=400.606    |
 | E(IMPR)=78.618     E(VDW )=30.426     E(CDIH)=39.277     E(NOE )=19.073     |
 -------------------------------------------------------------------------------
 --------------- step=  7350 at     36.75000 ps --------------------------------
 | E(kin)+E(total)=1575.149        E(kin)=802.943       temperature=1001.386   |
 | Etotal =772.206    grad(E)=62.004     E(BOND)=230.235    E(ANGL)=385.671    |
 | E(IMPR)=71.195     E(VDW )=29.369     E(CDIH)=37.671     E(NOE )=18.065     |
 -------------------------------------------------------------------------------
 --------------- step=  7400 at     37.00000 ps --------------------------------
 | E(kin)+E(total)=1578.048        E(kin)=780.244       temperature=973.078    |
 | Etotal =797.803    grad(E)=62.868     E(BOND)=258.490    E(ANGL)=354.310    |
 | E(IMPR)=84.828     E(VDW )=27.962     E(CDIH)=42.724     E(NOE )=29.490     |
 -------------------------------------------------------------------------------
 --------------- step=  7450 at     37.25000 ps --------------------------------
 | E(kin)+E(total)=1579.996        E(kin)=812.718       temperature=1013.577   |
 | Etotal =767.277    grad(E)=62.038     E(BOND)=257.459    E(ANGL)=357.859    |
 | E(IMPR)=70.820     E(VDW )=23.842     E(CDIH)=42.686     E(NOE )=14.611     |
 -------------------------------------------------------------------------------
 --------------- step=  7500 at     37.50000 ps --------------------------------
 | E(kin)+E(total)=1581.368        E(kin)=808.728       temperature=1008.601   |
 | Etotal =772.640    grad(E)=64.484     E(BOND)=232.526    E(ANGL)=384.061    |
 | E(IMPR)=68.048     E(VDW )=21.828     E(CDIH)=44.898     E(NOE )=21.278     |
 -------------------------------------------------------------------------------
 --------------- step=  7550 at     37.75000 ps --------------------------------
 | E(kin)+E(total)=1550.709        E(kin)=799.954       temperature=997.658    |
 | Etotal =750.756    grad(E)=61.533     E(BOND)=217.898    E(ANGL)=352.168    |
 | E(IMPR)=77.523     E(VDW )=21.310     E(CDIH)=47.999     E(NOE )=33.858     |
 -------------------------------------------------------------------------------
 --------------- step=  7600 at     38.00000 ps --------------------------------
 | E(kin)+E(total)=1605.886        E(kin)=769.531       temperature=959.717    |
 | Etotal =836.355    grad(E)=65.148     E(BOND)=228.479    E(ANGL)=397.515    |
 | E(IMPR)=99.491     E(VDW )=22.171     E(CDIH)=60.990     E(NOE )=27.710     |
 -------------------------------------------------------------------------------
 --------------- step=  7650 at     38.25000 ps --------------------------------
 | E(kin)+E(total)=1635.563        E(kin)=797.592       temperature=994.713    |
 | Etotal =837.971    grad(E)=65.516     E(BOND)=253.018    E(ANGL)=398.945    |
 | E(IMPR)=79.612     E(VDW )=23.247     E(CDIH)=72.356     E(NOE )=10.794     |
 -------------------------------------------------------------------------------
 --------------- step=  7700 at     38.50000 ps --------------------------------
 | E(kin)+E(total)=1599.358        E(kin)=818.505       temperature=1020.794   |
 | Etotal =780.854    grad(E)=62.911     E(BOND)=223.471    E(ANGL)=395.606    |
 | E(IMPR)=81.814     E(VDW )=22.119     E(CDIH)=37.774     E(NOE )=20.070     |
 -------------------------------------------------------------------------------
 --------------- step=  7750 at     38.75000 ps --------------------------------
 | E(kin)+E(total)=1577.883        E(kin)=802.383       temperature=1000.688   |
 | Etotal =775.500    grad(E)=64.667     E(BOND)=262.801    E(ANGL)=353.344    |
 | E(IMPR)=98.563     E(VDW )=19.854     E(CDIH)=19.021     E(NOE )=21.916     |
 -------------------------------------------------------------------------------
 --------------- step=  7800 at     39.00000 ps --------------------------------
 | E(kin)+E(total)=1611.677        E(kin)=793.953       temperature=990.174    |
 | Etotal =817.724    grad(E)=65.526     E(BOND)=262.107    E(ANGL)=403.928    |
 | E(IMPR)=91.438     E(VDW )=20.605     E(CDIH)=28.981     E(NOE )=10.666     |
 -------------------------------------------------------------------------------
 --------------- step=  7850 at     39.25000 ps --------------------------------
 | E(kin)+E(total)=1586.413        E(kin)=816.740       temperature=1018.593   |
 | Etotal =769.673    grad(E)=63.464     E(BOND)=266.091    E(ANGL)=364.096    |
 | E(IMPR)=64.154     E(VDW )=20.145     E(CDIH)=34.132     E(NOE )=21.053     |
 -------------------------------------------------------------------------------
 --------------- step=  7900 at     39.50000 ps --------------------------------
 | E(kin)+E(total)=1593.086        E(kin)=812.888       temperature=1013.789   |
 | Etotal =780.198    grad(E)=65.959     E(BOND)=272.425    E(ANGL)=365.939    |
 | E(IMPR)=64.777     E(VDW )=21.090     E(CDIH)=41.135     E(NOE )=14.832     |
 -------------------------------------------------------------------------------
 --------------- step=  7950 at     39.75000 ps --------------------------------
 | E(kin)+E(total)=1598.881        E(kin)=794.804       temperature=991.236    |
 | Etotal =804.076    grad(E)=66.268     E(BOND)=270.388    E(ANGL)=368.633    |
 | E(IMPR)=78.383     E(VDW )=21.999     E(CDIH)=41.726     E(NOE )=22.947     |
 -------------------------------------------------------------------------------
 --------------- step=  8000 at     40.00000 ps --------------------------------
 | E(kin)+E(total)=1560.151        E(kin)=795.532       temperature=992.143    |
 | Etotal =764.620    grad(E)=63.074     E(BOND)=264.363    E(ANGL)=368.425    |
 | E(IMPR)=66.574     E(VDW )=20.688     E(CDIH)=33.274     E(NOE )=11.295     |
 -------------------------------------------------------------------------------
 --------------- step=  8050 at     40.25000 ps --------------------------------
 | E(kin)+E(total)=1550.523        E(kin)=817.802       temperature=1019.917   |
 | Etotal =732.721    grad(E)=66.985     E(BOND)=270.035    E(ANGL)=333.117    |
 | E(IMPR)=73.002     E(VDW )=17.222     E(CDIH)=28.085     E(NOE )=11.260     |
 -------------------------------------------------------------------------------
 --------------- step=  8100 at     40.50000 ps --------------------------------
 | E(kin)+E(total)=1559.979        E(kin)=776.029       temperature=967.820    |
 | Etotal =783.951    grad(E)=65.734     E(BOND)=259.113    E(ANGL)=376.286    |
 | E(IMPR)=85.677     E(VDW )=17.071     E(CDIH)=26.814     E(NOE )=18.989     |
 -------------------------------------------------------------------------------
 --------------- step=  8150 at     40.75000 ps --------------------------------
 | E(kin)+E(total)=1568.573        E(kin)=810.961       temperature=1011.385   |
 | Etotal =757.613    grad(E)=66.119     E(BOND)=284.892    E(ANGL)=331.740    |
 | E(IMPR)=81.608     E(VDW )=18.325     E(CDIH)=24.573     E(NOE )=16.474     |
 -------------------------------------------------------------------------------
 --------------- step=  8200 at     41.00000 ps --------------------------------
 | E(kin)+E(total)=1557.034        E(kin)=801.939       temperature=1000.134   |
 | Etotal =755.095    grad(E)=63.790     E(BOND)=256.686    E(ANGL)=351.578    |
 | E(IMPR)=81.124     E(VDW )=19.645     E(CDIH)=28.649     E(NOE )=17.414     |
 -------------------------------------------------------------------------------
 --------------- step=  8250 at     41.25000 ps --------------------------------
 | E(kin)+E(total)=1565.146        E(kin)=801.780       temperature=999.935    |
 | Etotal =763.367    grad(E)=65.546     E(BOND)=244.506    E(ANGL)=363.170    |
 | E(IMPR)=87.570     E(VDW )=22.505     E(CDIH)=31.719     E(NOE )=13.897     |
 -------------------------------------------------------------------------------
 --------------- step=  8300 at     41.50000 ps --------------------------------
 | E(kin)+E(total)=1575.208        E(kin)=775.559       temperature=967.235    |
 | Etotal =799.649    grad(E)=68.598     E(BOND)=259.589    E(ANGL)=389.164    |
 | E(IMPR)=71.972     E(VDW )=26.389     E(CDIH)=26.713     E(NOE )=25.822     |
 -------------------------------------------------------------------------------
 --------------- step=  8350 at     41.75000 ps --------------------------------
 | E(kin)+E(total)=1594.796        E(kin)=792.639       temperature=988.536    |
 | Etotal =802.157    grad(E)=65.934     E(BOND)=277.841    E(ANGL)=358.697    |
 | E(IMPR)=92.824     E(VDW )=30.022     E(CDIH)=23.386     E(NOE )=19.385     |
 -------------------------------------------------------------------------------
 --------------- step=  8400 at     42.00000 ps --------------------------------
 | E(kin)+E(total)=1617.214        E(kin)=805.563       temperature=1004.653   |
 | Etotal =811.652    grad(E)=66.772     E(BOND)=259.789    E(ANGL)=382.219    |
 | E(IMPR)=80.727     E(VDW )=33.193     E(CDIH)=32.927     E(NOE )=22.796     |
 -------------------------------------------------------------------------------
 --------------- step=  8450 at     42.25000 ps --------------------------------
 | E(kin)+E(total)=1580.857        E(kin)=793.527       temperature=989.643    |
 | Etotal =787.330    grad(E)=63.987     E(BOND)=248.466    E(ANGL)=373.237    |
 | E(IMPR)=62.606     E(VDW )=34.854     E(CDIH)=33.006     E(NOE )=35.161     |
 -------------------------------------------------------------------------------
 --------------- step=  8500 at     42.50000 ps --------------------------------
 | E(kin)+E(total)=1600.216        E(kin)=778.767       temperature=971.236    |
 | Etotal =821.448    grad(E)=66.130     E(BOND)=247.963    E(ANGL)=397.050    |
 | E(IMPR)=82.427     E(VDW )=32.371     E(CDIH)=27.089     E(NOE )=34.548     |
 -------------------------------------------------------------------------------
 --------------- step=  8550 at     42.75000 ps --------------------------------
 | E(kin)+E(total)=1573.349        E(kin)=791.991       temperature=987.728    |
 | Etotal =781.358    grad(E)=64.281     E(BOND)=281.091    E(ANGL)=336.330    |
 | E(IMPR)=71.590     E(VDW )=28.997     E(CDIH)=31.034     E(NOE )=32.314     |
 -------------------------------------------------------------------------------
 --------------- step=  8600 at     43.00000 ps --------------------------------
 | E(kin)+E(total)=1598.955        E(kin)=761.767       temperature=950.034    |
 | Etotal =837.188    grad(E)=64.766     E(BOND)=275.529    E(ANGL)=411.129    |
 | E(IMPR)=73.973     E(VDW )=27.940     E(CDIH)=32.074     E(NOE )=16.543     |
 -------------------------------------------------------------------------------
 --------------- step=  8650 at     43.25000 ps --------------------------------
 | E(kin)+E(total)=1588.995        E(kin)=809.772       temperature=1009.902   |
 | Etotal =779.224    grad(E)=63.320     E(BOND)=236.975    E(ANGL)=368.061    |
 | E(IMPR)=84.491     E(VDW )=26.468     E(CDIH)=38.278     E(NOE )=24.950     |
 -------------------------------------------------------------------------------
 --------------- step=  8700 at     43.50000 ps --------------------------------
 | E(kin)+E(total)=1630.559        E(kin)=764.771       temperature=953.780    |
 | Etotal =865.788    grad(E)=68.432     E(BOND)=270.879    E(ANGL)=411.022    |
 | E(IMPR)=90.175     E(VDW )=25.289     E(CDIH)=37.197     E(NOE )=31.226     |
 -------------------------------------------------------------------------------
 --------------- step=  8750 at     43.75000 ps --------------------------------
 | E(kin)+E(total)=1595.284        E(kin)=780.570       temperature=973.484    |
 | Etotal =814.714    grad(E)=65.209     E(BOND)=279.193    E(ANGL)=380.801    |
 | E(IMPR)=73.365     E(VDW )=24.075     E(CDIH)=40.112     E(NOE )=17.167     |
 -------------------------------------------------------------------------------
 --------------- step=  8800 at     44.00000 ps --------------------------------
 | E(kin)+E(total)=1607.880        E(kin)=841.184       temperature=1049.079   |
 | Etotal =766.696    grad(E)=64.205     E(BOND)=237.326    E(ANGL)=380.863    |
 | E(IMPR)=58.580     E(VDW )=22.966     E(CDIH)=37.343     E(NOE )=29.617     |
 -------------------------------------------------------------------------------
 --------------- step=  8850 at     44.25000 ps --------------------------------
 | E(kin)+E(total)=1620.480        E(kin)=825.498       temperature=1029.515   |
 | Etotal =794.982    grad(E)=63.154     E(BOND)=215.505    E(ANGL)=393.120    |
 | E(IMPR)=88.600     E(VDW )=24.204     E(CDIH)=34.612     E(NOE )=38.940     |
 -------------------------------------------------------------------------------
 --------------- step=  8900 at     44.50000 ps --------------------------------
 | E(kin)+E(total)=1622.423        E(kin)=810.082       temperature=1010.290   |
 | Etotal =812.341    grad(E)=65.530     E(BOND)=234.814    E(ANGL)=415.666    |
 | E(IMPR)=68.130     E(VDW )=29.087     E(CDIH)=41.704     E(NOE )=22.938     |
 -------------------------------------------------------------------------------
 --------------- step=  8950 at     44.75000 ps --------------------------------
 | E(kin)+E(total)=1640.245        E(kin)=808.523       temperature=1008.345   |
 | Etotal =831.722    grad(E)=63.429     E(BOND)=262.903    E(ANGL)=397.006    |
 | E(IMPR)=79.927     E(VDW )=31.335     E(CDIH)=45.030     E(NOE )=15.520     |
 -------------------------------------------------------------------------------
 --------------- step=  9000 at     45.00000 ps --------------------------------
 | E(kin)+E(total)=1614.632        E(kin)=813.030       temperature=1013.966   |
 | Etotal =801.602    grad(E)=64.040     E(BOND)=247.939    E(ANGL)=377.996    |
 | E(IMPR)=69.574     E(VDW )=35.271     E(CDIH)=39.635     E(NOE )=31.187     |
 -------------------------------------------------------------------------------
 --------------- step=  9050 at     45.25000 ps --------------------------------
 | E(kin)+E(total)=1633.854        E(kin)=812.461       temperature=1013.257   |
 | Etotal =821.392    grad(E)=65.172     E(BOND)=244.127    E(ANGL)=402.376    |
 | E(IMPR)=70.499     E(VDW )=37.989     E(CDIH)=40.423     E(NOE )=25.978     |
 -------------------------------------------------------------------------------
 --------------- step=  9100 at     45.50000 ps --------------------------------
 | E(kin)+E(total)=1621.045        E(kin)=819.213       temperature=1021.677   |
 | Etotal =801.833    grad(E)=64.564     E(BOND)=256.276    E(ANGL)=349.353    |
 | E(IMPR)=78.223     E(VDW )=37.978     E(CDIH)=55.917     E(NOE )=24.085     |
 -------------------------------------------------------------------------------
 --------------- step=  9150 at     45.75000 ps --------------------------------
 | E(kin)+E(total)=1654.329        E(kin)=759.741       temperature=947.506    |
 | Etotal =894.589    grad(E)=67.153     E(BOND)=297.928    E(ANGL)=406.881    |
 | E(IMPR)=73.509     E(VDW )=36.995     E(CDIH)=58.142     E(NOE )=21.134     |
 -------------------------------------------------------------------------------
 --------------- step=  9200 at     46.00000 ps --------------------------------
 | E(kin)+E(total)=1659.448        E(kin)=794.160       temperature=990.432    |
 | Etotal =865.289    grad(E)=65.821     E(BOND)=293.622    E(ANGL)=384.124    |
 | E(IMPR)=72.125     E(VDW )=35.727     E(CDIH)=44.448     E(NOE )=35.244     |
 -------------------------------------------------------------------------------
 --------------- step=  9250 at     46.25000 ps --------------------------------
 | E(kin)+E(total)=1646.242        E(kin)=804.907       temperature=1003.836   |
 | Etotal =841.335    grad(E)=64.912     E(BOND)=265.562    E(ANGL)=387.553    |
 | E(IMPR)=95.610     E(VDW )=30.469     E(CDIH)=40.601     E(NOE )=21.540     |
 -------------------------------------------------------------------------------
 --------------- step=  9300 at     46.50000 ps --------------------------------
 | E(kin)+E(total)=1647.130        E(kin)=763.855       temperature=952.637    |
 | Etotal =883.275    grad(E)=64.326     E(BOND)=280.741    E(ANGL)=423.033    |
 | E(IMPR)=97.452     E(VDW )=25.092     E(CDIH)=42.131     E(NOE )=14.825     |
 -------------------------------------------------------------------------------
 --------------- step=  9350 at     46.75000 ps --------------------------------
 | E(kin)+E(total)=1619.303        E(kin)=827.739       temperature=1032.311   |
 | Etotal =791.564    grad(E)=63.122     E(BOND)=231.907    E(ANGL)=398.558    |
 | E(IMPR)=64.523     E(VDW )=21.297     E(CDIH)=38.300     E(NOE )=36.979     |
 -------------------------------------------------------------------------------
 --------------- step=  9400 at     47.00000 ps --------------------------------
 | E(kin)+E(total)=1669.613        E(kin)=794.165       temperature=990.439    |
 | Etotal =875.448    grad(E)=67.571     E(BOND)=299.611    E(ANGL)=397.463    |
 | E(IMPR)=80.239     E(VDW )=20.357     E(CDIH)=40.477     E(NOE )=37.301     |
 -------------------------------------------------------------------------------
 --------------- step=  9450 at     47.25000 ps --------------------------------
 | E(kin)+E(total)=1630.882        E(kin)=789.833       temperature=985.036    |
 | Etotal =841.049    grad(E)=64.637     E(BOND)=271.472    E(ANGL)=397.572    |
 | E(IMPR)=69.995     E(VDW )=19.283     E(CDIH)=52.694     E(NOE )=30.034     |
 -------------------------------------------------------------------------------
 --------------- step=  9500 at     47.50000 ps --------------------------------
 | E(kin)+E(total)=1632.697        E(kin)=811.594       temperature=1012.175   |
 | Etotal =821.103    grad(E)=62.882     E(BOND)=246.771    E(ANGL)=405.267    |
 | E(IMPR)=84.493     E(VDW )=19.866     E(CDIH)=50.413     E(NOE )=14.292     |
 -------------------------------------------------------------------------------
 --------------- step=  9550 at     47.75000 ps --------------------------------
 | E(kin)+E(total)=1605.614        E(kin)=797.712       temperature=994.862    |
 | Etotal =807.903    grad(E)=62.073     E(BOND)=258.938    E(ANGL)=363.143    |
 | E(IMPR)=94.696     E(VDW )=20.889     E(CDIH)=42.501     E(NOE )=27.735     |
 -------------------------------------------------------------------------------
 --------------- step=  9600 at     48.00000 ps --------------------------------
 | E(kin)+E(total)=1635.634        E(kin)=825.100       temperature=1029.019   |
 | Etotal =810.534    grad(E)=64.526     E(BOND)=256.413    E(ANGL)=399.274    |
 | E(IMPR)=71.124     E(VDW )=24.506     E(CDIH)=50.232     E(NOE )=8.985      |
 -------------------------------------------------------------------------------
 --------------- step=  9650 at     48.25000 ps --------------------------------
 | E(kin)+E(total)=1628.279        E(kin)=820.612       temperature=1023.422   |
 | Etotal =807.667    grad(E)=61.973     E(BOND)=237.239    E(ANGL)=401.197    |
 | E(IMPR)=80.546     E(VDW )=24.529     E(CDIH)=41.108     E(NOE )=23.047     |
 -------------------------------------------------------------------------------
 --------------- step=  9700 at     48.50000 ps --------------------------------
 | E(kin)+E(total)=1633.230        E(kin)=750.746       temperature=936.288    |
 | Etotal =882.484    grad(E)=66.710     E(BOND)=269.180    E(ANGL)=425.736    |
 | E(IMPR)=96.149     E(VDW )=23.902     E(CDIH)=37.217     E(NOE )=30.300     |
 -------------------------------------------------------------------------------
 --------------- step=  9750 at     48.75000 ps --------------------------------
 | E(kin)+E(total)=1622.108        E(kin)=772.050       temperature=962.858    |
 | Etotal =850.058    grad(E)=70.210     E(BOND)=296.784    E(ANGL)=382.631    |
 | E(IMPR)=91.244     E(VDW )=23.037     E(CDIH)=36.216     E(NOE )=20.147     |
 -------------------------------------------------------------------------------
 --------------- step=  9800 at     49.00000 ps --------------------------------
 | E(kin)+E(total)=1630.347        E(kin)=810.007       temperature=1010.195   |
 | Etotal =820.340    grad(E)=65.173     E(BOND)=272.969    E(ANGL)=354.167    |
 | E(IMPR)=109.482    E(VDW )=22.089     E(CDIH)=32.662     E(NOE )=28.971     |
 -------------------------------------------------------------------------------
 --------------- step=  9850 at     49.25000 ps --------------------------------
 | E(kin)+E(total)=1630.627        E(kin)=815.933       temperature=1017.586   |
 | Etotal =814.694    grad(E)=64.728     E(BOND)=235.765    E(ANGL)=415.585    |
 | E(IMPR)=80.644     E(VDW )=20.027     E(CDIH)=34.436     E(NOE )=28.238     |
 -------------------------------------------------------------------------------
 --------------- step=  9900 at     49.50000 ps --------------------------------
 | E(kin)+E(total)=1592.374        E(kin)=801.298       temperature=999.335    |
 | Etotal =791.076    grad(E)=65.783     E(BOND)=269.648    E(ANGL)=351.683    |
 | E(IMPR)=85.209     E(VDW )=17.400     E(CDIH)=42.104     E(NOE )=25.033     |
 -------------------------------------------------------------------------------
 --------------- step=  9950 at     49.75000 ps --------------------------------
 | E(kin)+E(total)=1599.235        E(kin)=778.086       temperature=970.385    |
 | Etotal =821.150    grad(E)=64.807     E(BOND)=258.267    E(ANGL)=399.175    |
 | E(IMPR)=86.330     E(VDW )=17.707     E(CDIH)=35.954     E(NOE )=23.717     |
 -------------------------------------------------------------------------------
 --------------- step= 10000 at     50.00000 ps --------------------------------
 | E(kin)+E(total)=1610.464        E(kin)=794.389       temperature=990.718    |
 | Etotal =816.075    grad(E)=66.479     E(BOND)=256.944    E(ANGL)=391.620    |
 | E(IMPR)=93.692     E(VDW )=18.189     E(CDIH)=26.244     E(NOE )=29.385     |
 -------------------------------------------------------------------------------
 --------------- step= 10050 at     50.25000 ps --------------------------------
 | E(kin)+E(total)=1621.720        E(kin)=815.695       temperature=1017.290   |
 | Etotal =806.025    grad(E)=67.429     E(BOND)=268.988    E(ANGL)=383.870    |
 | E(IMPR)=83.761     E(VDW )=19.650     E(CDIH)=29.403     E(NOE )=20.353     |
 -------------------------------------------------------------------------------
 --------------- step= 10100 at     50.50000 ps --------------------------------
 | E(kin)+E(total)=1623.034        E(kin)=800.426       temperature=998.248    |
 | Etotal =822.607    grad(E)=66.728     E(BOND)=292.980    E(ANGL)=355.767    |
 | E(IMPR)=80.079     E(VDW )=21.067     E(CDIH)=31.703     E(NOE )=41.011     |
 -------------------------------------------------------------------------------
 --------------- step= 10150 at     50.75000 ps --------------------------------
 | E(kin)+E(total)=1592.735        E(kin)=778.781       temperature=971.253    |
 | Etotal =813.954    grad(E)=67.986     E(BOND)=262.579    E(ANGL)=390.272    |
 | E(IMPR)=79.156     E(VDW )=21.956     E(CDIH)=26.001     E(NOE )=33.991     |
 -------------------------------------------------------------------------------
 --------------- step= 10200 at     51.00000 ps --------------------------------
 | E(kin)+E(total)=1604.160        E(kin)=798.319       temperature=995.620    |
 | Etotal =805.840    grad(E)=67.473     E(BOND)=251.498    E(ANGL)=381.668    |
 | E(IMPR)=80.581     E(VDW )=21.379     E(CDIH)=42.677     E(NOE )=28.036     |
 -------------------------------------------------------------------------------
 --------------- step= 10250 at     51.25000 ps --------------------------------
 | E(kin)+E(total)=1608.358        E(kin)=820.058       temperature=1022.731   |
 | Etotal =788.299    grad(E)=66.437     E(BOND)=265.245    E(ANGL)=350.876    |
 | E(IMPR)=87.738     E(VDW )=19.195     E(CDIH)=45.010     E(NOE )=20.235     |
 -------------------------------------------------------------------------------
 --------------- step= 10300 at     51.50000 ps --------------------------------
 | E(kin)+E(total)=1571.088        E(kin)=850.829       temperature=1061.107   |
 | Etotal =720.259    grad(E)=65.158     E(BOND)=285.430    E(ANGL)=297.918    |
 | E(IMPR)=69.354     E(VDW )=16.271     E(CDIH)=33.481     E(NOE )=17.804     |
 -------------------------------------------------------------------------------
 --------------- step= 10350 at     51.75000 ps --------------------------------
 | E(kin)+E(total)=1586.436        E(kin)=771.718       temperature=962.444    |
 | Etotal =814.718    grad(E)=69.029     E(BOND)=258.541    E(ANGL)=373.589    |
 | E(IMPR)=87.739     E(VDW )=16.513     E(CDIH)=33.643     E(NOE )=44.692     |
 -------------------------------------------------------------------------------
 --------------- step= 10400 at     52.00000 ps --------------------------------
 | E(kin)+E(total)=1594.271        E(kin)=837.922       temperature=1045.010   |
 | Etotal =756.350    grad(E)=68.061     E(BOND)=269.029    E(ANGL)=351.508    |
 | E(IMPR)=68.949     E(VDW )=14.773     E(CDIH)=22.970     E(NOE )=29.120     |
 -------------------------------------------------------------------------------
 --------------- step= 10450 at     52.25000 ps --------------------------------
 | E(kin)+E(total)=1594.128        E(kin)=814.566       temperature=1015.881   |
 | Etotal =779.562    grad(E)=68.356     E(BOND)=267.711    E(ANGL)=389.058    |
 | E(IMPR)=58.712     E(VDW )=15.532     E(CDIH)=27.142     E(NOE )=21.408     |
 -------------------------------------------------------------------------------
 --------------- step= 10500 at     52.50000 ps --------------------------------
 | E(kin)+E(total)=1591.668        E(kin)=823.982       temperature=1027.625   |
 | Etotal =767.686    grad(E)=66.766     E(BOND)=250.517    E(ANGL)=359.976    |
 | E(IMPR)=68.965     E(VDW )=15.571     E(CDIH)=26.390     E(NOE )=46.267     |
 -------------------------------------------------------------------------------
 --------------- step= 10550 at     52.75000 ps --------------------------------
 | E(kin)+E(total)=1603.143        E(kin)=824.816       temperature=1028.665   |
 | Etotal =778.327    grad(E)=66.538     E(BOND)=270.171    E(ANGL)=373.473    |
 | E(IMPR)=71.179     E(VDW )=14.422     E(CDIH)=27.525     E(NOE )=21.556     |
 -------------------------------------------------------------------------------
 --------------- step= 10600 at     53.00000 ps --------------------------------
 | E(kin)+E(total)=1569.767        E(kin)=810.155       temperature=1010.380   |
 | Etotal =759.613    grad(E)=66.057     E(BOND)=255.014    E(ANGL)=365.473    |
 | E(IMPR)=65.162     E(VDW )=15.144     E(CDIH)=34.508     E(NOE )=24.311     |
 -------------------------------------------------------------------------------
 --------------- step= 10650 at     53.25000 ps --------------------------------
 | E(kin)+E(total)=1598.253        E(kin)=842.041       temperature=1050.146   |
 | Etotal =756.213    grad(E)=66.127     E(BOND)=246.706    E(ANGL)=362.518    |
 | E(IMPR)=70.629     E(VDW )=16.614     E(CDIH)=40.860     E(NOE )=18.886     |
 -------------------------------------------------------------------------------
 --------------- step= 10700 at     53.50000 ps --------------------------------
 | E(kin)+E(total)=1583.700        E(kin)=765.981       temperature=955.290    |
 | Etotal =817.718    grad(E)=66.181     E(BOND)=279.048    E(ANGL)=364.864    |
 | E(IMPR)=94.116     E(VDW )=16.602     E(CDIH)=33.707     E(NOE )=29.382     |
 -------------------------------------------------------------------------------
 --------------- step= 10750 at     53.75000 ps --------------------------------
 | E(kin)+E(total)=1631.034        E(kin)=809.781       temperature=1009.914   |
 | Etotal =821.253    grad(E)=69.317     E(BOND)=238.918    E(ANGL)=409.350    |
 | E(IMPR)=97.638     E(VDW )=17.599     E(CDIH)=36.136     E(NOE )=21.612     |
 -------------------------------------------------------------------------------
 --------------- step= 10800 at     54.00000 ps --------------------------------
 | E(kin)+E(total)=1618.842        E(kin)=823.558       temperature=1027.096   |
 | Etotal =795.284    grad(E)=67.738     E(BOND)=288.638    E(ANGL)=345.096    |
 | E(IMPR)=92.259     E(VDW )=19.439     E(CDIH)=35.380     E(NOE )=14.471     |
 -------------------------------------------------------------------------------
 --------------- step= 10850 at     54.25000 ps --------------------------------
 | E(kin)+E(total)=1630.778        E(kin)=795.346       temperature=991.912    |
 | Etotal =835.432    grad(E)=67.498     E(BOND)=294.251    E(ANGL)=389.042    |
 | E(IMPR)=67.220     E(VDW )=20.244     E(CDIH)=42.701     E(NOE )=21.974     |
 -------------------------------------------------------------------------------
 --------------- step= 10900 at     54.50000 ps --------------------------------
 | E(kin)+E(total)=1619.573        E(kin)=772.390       temperature=963.282    |
 | Etotal =847.183    grad(E)=70.818     E(BOND)=303.259    E(ANGL)=363.152    |
 | E(IMPR)=95.242     E(VDW )=20.399     E(CDIH)=45.895     E(NOE )=19.236     |
 -------------------------------------------------------------------------------
 --------------- step= 10950 at     54.75000 ps --------------------------------
 | E(kin)+E(total)=1589.175        E(kin)=801.489       temperature=999.573    |
 | Etotal =787.686    grad(E)=66.574     E(BOND)=254.630    E(ANGL)=366.092    |
 | E(IMPR)=93.974     E(VDW )=21.702     E(CDIH)=30.948     E(NOE )=20.339     |
 -------------------------------------------------------------------------------
 --------------- step= 11000 at     55.00000 ps --------------------------------
 | E(kin)+E(total)=1595.890        E(kin)=801.108       temperature=999.098    |
 | Etotal =794.782    grad(E)=66.851     E(BOND)=292.116    E(ANGL)=346.820    |
 | E(IMPR)=83.585     E(VDW )=22.064     E(CDIH)=38.291     E(NOE )=11.906     |
 -------------------------------------------------------------------------------
 --------------- step= 11050 at     55.25000 ps --------------------------------
 | E(kin)+E(total)=1602.981        E(kin)=809.320       temperature=1009.340   |
 | Etotal =793.661    grad(E)=65.395     E(BOND)=246.961    E(ANGL)=380.556    |
 | E(IMPR)=90.040     E(VDW )=23.298     E(CDIH)=40.524     E(NOE )=12.282     |
 -------------------------------------------------------------------------------
 --------------- step= 11100 at     55.50000 ps --------------------------------
 | E(kin)+E(total)=1623.710        E(kin)=851.991       temperature=1062.557   |
 | Etotal =771.719    grad(E)=65.911     E(BOND)=253.038    E(ANGL)=373.596    |
 | E(IMPR)=62.264     E(VDW )=25.825     E(CDIH)=38.793     E(NOE )=18.203     |
 -------------------------------------------------------------------------------
 --------------- step= 11150 at     55.75000 ps --------------------------------
 | E(kin)+E(total)=1628.348        E(kin)=800.701       temperature=998.590    |
 | Etotal =827.648    grad(E)=68.102     E(BOND)=301.366    E(ANGL)=358.240    |
 | E(IMPR)=85.495     E(VDW )=23.726     E(CDIH)=32.823     E(NOE )=25.997     |
 -------------------------------------------------------------------------------
 --------------- step= 11200 at     56.00000 ps --------------------------------
 | E(kin)+E(total)=1636.141        E(kin)=803.523       temperature=1002.110   |
 | Etotal =832.618    grad(E)=66.741     E(BOND)=288.969    E(ANGL)=379.111    |
 | E(IMPR)=77.573     E(VDW )=22.489     E(CDIH)=33.601     E(NOE )=30.873     |
 -------------------------------------------------------------------------------
 --------------- step= 11250 at     56.25000 ps --------------------------------
 | E(kin)+E(total)=1630.323        E(kin)=779.600       temperature=972.274    |
 | Etotal =850.723    grad(E)=69.414     E(BOND)=270.423    E(ANGL)=415.071    |
 | E(IMPR)=87.342     E(VDW )=21.636     E(CDIH)=34.014     E(NOE )=22.239     |
 -------------------------------------------------------------------------------
 --------------- step= 11300 at     56.50000 ps --------------------------------
 | E(kin)+E(total)=1620.917        E(kin)=776.833       temperature=968.823    |
 | Etotal =844.085    grad(E)=69.002     E(BOND)=277.949    E(ANGL)=415.927    |
 | E(IMPR)=76.582     E(VDW )=19.286     E(CDIH)=38.274     E(NOE )=16.068     |
 -------------------------------------------------------------------------------
 --------------- step= 11350 at     56.75000 ps --------------------------------
 | E(kin)+E(total)=1611.422        E(kin)=810.409       temperature=1010.697   |
 | Etotal =801.014    grad(E)=67.549     E(BOND)=302.497    E(ANGL)=356.564    |
 | E(IMPR)=76.948     E(VDW )=16.715     E(CDIH)=34.542     E(NOE )=13.747     |
 -------------------------------------------------------------------------------
 --------------- step= 11400 at     57.00000 ps --------------------------------
 | E(kin)+E(total)=1593.532        E(kin)=810.673       temperature=1011.026   |
 | Etotal =782.860    grad(E)=67.760     E(BOND)=279.396    E(ANGL)=361.395    |
 | E(IMPR)=76.673     E(VDW )=14.665     E(CDIH)=33.130     E(NOE )=17.600     |
 -------------------------------------------------------------------------------
 --------------- step= 11450 at     57.25000 ps --------------------------------
 | E(kin)+E(total)=1565.337        E(kin)=781.844       temperature=975.072    |
 | Etotal =783.493    grad(E)=68.304     E(BOND)=279.827    E(ANGL)=362.552    |
 | E(IMPR)=82.754     E(VDW )=14.237     E(CDIH)=26.523     E(NOE )=17.601     |
 -------------------------------------------------------------------------------
 --------------- step= 11500 at     57.50000 ps --------------------------------
 | E(kin)+E(total)=1558.307        E(kin)=806.550       temperature=1005.884   |
 | Etotal =751.757    grad(E)=65.952     E(BOND)=263.304    E(ANGL)=342.209    |
 | E(IMPR)=91.838     E(VDW )=12.578     E(CDIH)=24.625     E(NOE )=17.204     |
 -------------------------------------------------------------------------------
 --------------- step= 11550 at     57.75000 ps --------------------------------
 | E(kin)+E(total)=1609.984        E(kin)=770.381       temperature=960.776    |
 | Etotal =839.604    grad(E)=70.342     E(BOND)=285.122    E(ANGL)=386.394    |
 | E(IMPR)=92.872     E(VDW )=11.731     E(CDIH)=33.681     E(NOE )=29.803     |
 -------------------------------------------------------------------------------
 --------------- step= 11600 at     58.00000 ps --------------------------------
 | E(kin)+E(total)=1605.232        E(kin)=804.577       temperature=1003.424   |
 | Etotal =800.656    grad(E)=68.035     E(BOND)=250.136    E(ANGL)=392.235    |
 | E(IMPR)=94.229     E(VDW )=13.143     E(CDIH)=34.635     E(NOE )=16.278     |
 -------------------------------------------------------------------------------
 --------------- step= 11650 at     58.25000 ps --------------------------------
 | E(kin)+E(total)=1597.407        E(kin)=830.103       temperature=1035.259   |
 | Etotal =767.304    grad(E)=65.971     E(BOND)=264.079    E(ANGL)=360.891    |
 | E(IMPR)=84.458     E(VDW )=13.931     E(CDIH)=32.712     E(NOE )=11.233     |
 -------------------------------------------------------------------------------
 --------------- step= 11700 at     58.50000 ps --------------------------------
 | E(kin)+E(total)=1593.646        E(kin)=802.886       temperature=1001.315   |
 | Etotal =790.760    grad(E)=68.484     E(BOND)=270.415    E(ANGL)=369.709    |
 | E(IMPR)=88.850     E(VDW )=14.606     E(CDIH)=32.961     E(NOE )=14.218     |
 -------------------------------------------------------------------------------
 --------------- step= 11750 at     58.75000 ps --------------------------------
 | E(kin)+E(total)=1628.029        E(kin)=812.504       temperature=1013.310   |
 | Etotal =815.525    grad(E)=67.950     E(BOND)=270.819    E(ANGL)=381.405    |
 | E(IMPR)=98.959     E(VDW )=14.223     E(CDIH)=27.937     E(NOE )=22.182     |
 -------------------------------------------------------------------------------
 --------------- step= 11800 at     59.00000 ps --------------------------------
 | E(kin)+E(total)=1635.610        E(kin)=786.687       temperature=981.112    |
 | Etotal =848.923    grad(E)=70.014     E(BOND)=266.628    E(ANGL)=426.222    |
 | E(IMPR)=85.941     E(VDW )=15.255     E(CDIH)=38.771     E(NOE )=16.107     |
 -------------------------------------------------------------------------------
 --------------- step= 11850 at     59.25000 ps --------------------------------
 | E(kin)+E(total)=1626.946        E(kin)=786.936       temperature=981.423    |
 | Etotal =840.010    grad(E)=69.617     E(BOND)=289.507    E(ANGL)=405.188    |
 | E(IMPR)=89.664     E(VDW )=15.324     E(CDIH)=29.865     E(NOE )=10.463     |
 -------------------------------------------------------------------------------
 --------------- step= 11900 at     59.50000 ps --------------------------------
 | E(kin)+E(total)=1602.859        E(kin)=798.425       temperature=995.752    |
 | Etotal =804.433    grad(E)=70.366     E(BOND)=299.461    E(ANGL)=345.199    |
 | E(IMPR)=99.941     E(VDW )=17.094     E(CDIH)=28.304     E(NOE )=14.434     |
 -------------------------------------------------------------------------------
 --------------- step= 11950 at     59.75000 ps --------------------------------
 | E(kin)+E(total)=1628.536        E(kin)=810.307       temperature=1010.571   |
 | Etotal =818.229    grad(E)=66.761     E(BOND)=249.132    E(ANGL)=378.793    |
 | E(IMPR)=100.173    E(VDW )=18.647     E(CDIH)=31.397     E(NOE )=40.087     |
 -------------------------------------------------------------------------------
 --------------- step= 12000 at     60.00000 ps --------------------------------
 | E(kin)+E(total)=1634.458        E(kin)=796.521       temperature=993.376    |
 | Etotal =837.938    grad(E)=66.771     E(BOND)=285.489    E(ANGL)=404.729    |
 | E(IMPR)=83.010     E(VDW )=21.755     E(CDIH)=27.490     E(NOE )=15.465     |
 -------------------------------------------------------------------------------
 --------------- step= 12050 at     60.25000 ps --------------------------------
 | E(kin)+E(total)=1649.838        E(kin)=769.732       temperature=959.967    |
 | Etotal =880.106    grad(E)=68.786     E(BOND)=301.225    E(ANGL)=426.890    |
 | E(IMPR)=90.354     E(VDW )=23.641     E(CDIH)=28.079     E(NOE )=9.918      |
 -------------------------------------------------------------------------------
 --------------- step= 12100 at     60.50000 ps --------------------------------
 | E(kin)+E(total)=1624.561        E(kin)=807.925       temperature=1007.599   |
 | Etotal =816.637    grad(E)=69.802     E(BOND)=299.661    E(ANGL)=366.567    |
 | E(IMPR)=77.680     E(VDW )=25.021     E(CDIH)=27.781     E(NOE )=19.927     |
 -------------------------------------------------------------------------------
 --------------- step= 12150 at     60.75000 ps --------------------------------
 | E(kin)+E(total)=1630.557        E(kin)=784.713       temperature=978.651    |
 | Etotal =845.844    grad(E)=69.218     E(BOND)=284.647    E(ANGL)=405.023    |
 | E(IMPR)=81.460     E(VDW )=24.007     E(CDIH)=28.887     E(NOE )=21.820     |
 -------------------------------------------------------------------------------
 --------------- step= 12200 at     61.00000 ps --------------------------------
 | E(kin)+E(total)=1621.072        E(kin)=824.230       temperature=1027.935   |
 | Etotal =796.842    grad(E)=65.214     E(BOND)=263.649    E(ANGL)=371.582    |
 | E(IMPR)=92.753     E(VDW )=23.462     E(CDIH)=41.116     E(NOE )=4.281      |
 -------------------------------------------------------------------------------
 --------------- step= 12250 at     61.25000 ps --------------------------------
 | E(kin)+E(total)=1616.610        E(kin)=806.440       temperature=1005.748   |
 | Etotal =810.170    grad(E)=70.141     E(BOND)=277.760    E(ANGL)=375.779    |
 | E(IMPR)=92.227     E(VDW )=21.464     E(CDIH)=29.262     E(NOE )=13.678     |
 -------------------------------------------------------------------------------
 --------------- step= 12300 at     61.50000 ps --------------------------------
 | E(kin)+E(total)=1633.299        E(kin)=813.381       temperature=1014.403   |
 | Etotal =819.919    grad(E)=68.453     E(BOND)=267.600    E(ANGL)=425.618    |
 | E(IMPR)=78.594     E(VDW )=20.495     E(CDIH)=18.878     E(NOE )=8.734      |
 -------------------------------------------------------------------------------
 --------------- step= 12350 at     61.75000 ps --------------------------------
 | E(kin)+E(total)=1616.771        E(kin)=813.140       temperature=1014.103   |
 | Etotal =803.631    grad(E)=67.156     E(BOND)=253.894    E(ANGL)=413.994    |
 | E(IMPR)=79.292     E(VDW )=18.793     E(CDIH)=20.514     E(NOE )=17.144     |
 -------------------------------------------------------------------------------
 --------------- step= 12400 at     62.00000 ps --------------------------------
 | E(kin)+E(total)=1612.762        E(kin)=814.475       temperature=1015.768   |
 | Etotal =798.287    grad(E)=66.350     E(BOND)=257.053    E(ANGL)=404.083    |
 | E(IMPR)=84.424     E(VDW )=17.955     E(CDIH)=24.691     E(NOE )=10.081     |
 -------------------------------------------------------------------------------
 --------------- step= 12450 at     62.25000 ps --------------------------------
 | E(kin)+E(total)=1583.691        E(kin)=808.465       temperature=1008.273   |
 | Etotal =775.226    grad(E)=63.661     E(BOND)=280.115    E(ANGL)=361.500    |
 | E(IMPR)=78.966     E(VDW )=16.449     E(CDIH)=27.687     E(NOE )=10.509     |
 -------------------------------------------------------------------------------
 --------------- step= 12500 at     62.50000 ps --------------------------------
 | E(kin)+E(total)=1625.839        E(kin)=833.121       temperature=1039.022   |
 | Etotal =792.718    grad(E)=66.475     E(BOND)=251.875    E(ANGL)=423.288    |
 | E(IMPR)=57.853     E(VDW )=15.651     E(CDIH)=26.352     E(NOE )=17.700     |
 -------------------------------------------------------------------------------
 --------------- step= 12550 at     62.75000 ps --------------------------------
 | E(kin)+E(total)=1618.591        E(kin)=837.227       temperature=1044.143   |
 | Etotal =781.364    grad(E)=65.590     E(BOND)=260.401    E(ANGL)=375.237    |
 | E(IMPR)=78.349     E(VDW )=15.126     E(CDIH)=37.130     E(NOE )=15.121     |
 -------------------------------------------------------------------------------
 --------------- step= 12600 at     63.00000 ps --------------------------------
 | E(kin)+E(total)=1612.385        E(kin)=841.798       temperature=1049.844   |
 | Etotal =770.587    grad(E)=65.209     E(BOND)=259.729    E(ANGL)=371.472    |
 | E(IMPR)=79.786     E(VDW )=13.544     E(CDIH)=31.001     E(NOE )=15.055     |
 -------------------------------------------------------------------------------
 --------------- step= 12650 at     63.25000 ps --------------------------------
 | E(kin)+E(total)=1613.766        E(kin)=816.374       temperature=1018.137   |
 | Etotal =797.392    grad(E)=66.859     E(BOND)=269.983    E(ANGL)=372.723    |
 | E(IMPR)=78.954     E(VDW )=14.576     E(CDIH)=37.206     E(NOE )=23.950     |
 -------------------------------------------------------------------------------
 --------------- step= 12700 at     63.50000 ps --------------------------------
 | E(kin)+E(total)=1622.291        E(kin)=808.458       temperature=1008.264   |
 | Etotal =813.833    grad(E)=64.085     E(BOND)=264.727    E(ANGL)=401.892    |
 | E(IMPR)=71.584     E(VDW )=16.534     E(CDIH)=37.329     E(NOE )=21.765     |
 -------------------------------------------------------------------------------
 --------------- step= 12750 at     63.75000 ps --------------------------------
 | E(kin)+E(total)=1620.595        E(kin)=823.612       temperature=1027.164   |
 | Etotal =796.983    grad(E)=65.500     E(BOND)=256.251    E(ANGL)=383.126    |
 | E(IMPR)=76.988     E(VDW )=17.530     E(CDIH)=42.200     E(NOE )=20.887     |
 -------------------------------------------------------------------------------
 --------------- step= 12800 at     64.00000 ps --------------------------------
 | E(kin)+E(total)=1627.319        E(kin)=814.533       temperature=1015.840   |
 | Etotal =812.786    grad(E)=65.940     E(BOND)=258.264    E(ANGL)=388.385    |
 | E(IMPR)=68.440     E(VDW )=18.840     E(CDIH)=43.481     E(NOE )=35.375     |
 -------------------------------------------------------------------------------
 --------------- step= 12850 at     64.25000 ps --------------------------------
 | E(kin)+E(total)=1617.213        E(kin)=811.418       temperature=1011.956   |
 | Etotal =805.795    grad(E)=67.550     E(BOND)=289.734    E(ANGL)=374.518    |
 | E(IMPR)=67.326     E(VDW )=19.264     E(CDIH)=37.416     E(NOE )=17.538     |
 -------------------------------------------------------------------------------
 --------------- step= 12900 at     64.50000 ps --------------------------------
 | E(kin)+E(total)=1620.197        E(kin)=818.175       temperature=1020.382   |
 | Etotal =802.022    grad(E)=65.947     E(BOND)=274.723    E(ANGL)=371.075    |
 | E(IMPR)=78.857     E(VDW )=18.303     E(CDIH)=38.248     E(NOE )=20.816     |
 -------------------------------------------------------------------------------
 --------------- step= 12950 at     64.75000 ps --------------------------------
 | E(kin)+E(total)=1641.336        E(kin)=797.049       temperature=994.036    |
 | Etotal =844.287    grad(E)=68.744     E(BOND)=295.616    E(ANGL)=411.962    |
 | E(IMPR)=55.065     E(VDW )=19.278     E(CDIH)=42.450     E(NOE )=19.916     |
 -------------------------------------------------------------------------------
 --------------- step= 13000 at     65.00000 ps --------------------------------
 | E(kin)+E(total)=1632.383        E(kin)=865.703       temperature=1079.657   |
 | Etotal =766.680    grad(E)=65.677     E(BOND)=282.385    E(ANGL)=338.192    |
 | E(IMPR)=71.548     E(VDW )=19.182     E(CDIH)=45.536     E(NOE )=9.838      |
 -------------------------------------------------------------------------------
 --------------- step= 13050 at     65.25000 ps --------------------------------
 | E(kin)+E(total)=1595.075        E(kin)=822.182       temperature=1025.380   |
 | Etotal =772.893    grad(E)=65.579     E(BOND)=275.505    E(ANGL)=344.931    |
 | E(IMPR)=73.902     E(VDW )=17.698     E(CDIH)=42.151     E(NOE )=18.706     |
 -------------------------------------------------------------------------------
 --------------- step= 13100 at     65.50000 ps --------------------------------
 | E(kin)+E(total)=1619.162        E(kin)=829.833       temperature=1034.922   |
 | Etotal =789.329    grad(E)=64.439     E(BOND)=246.502    E(ANGL)=399.275    |
 | E(IMPR)=71.681     E(VDW )=18.311     E(CDIH)=33.268     E(NOE )=20.293     |
 -------------------------------------------------------------------------------
 --------------- step= 13150 at     65.75000 ps --------------------------------
 | E(kin)+E(total)=1594.410        E(kin)=802.913       temperature=1001.349   |
 | Etotal =791.497    grad(E)=66.354     E(BOND)=273.023    E(ANGL)=370.305    |
 | E(IMPR)=80.937     E(VDW )=19.056     E(CDIH)=35.305     E(NOE )=12.871     |
 -------------------------------------------------------------------------------
 --------------- step= 13200 at     66.00000 ps --------------------------------
 | E(kin)+E(total)=1619.889        E(kin)=839.557       temperature=1047.049   |
 | Etotal =780.332    grad(E)=64.069     E(BOND)=254.623    E(ANGL)=379.948    |
 | E(IMPR)=72.534     E(VDW )=17.811     E(CDIH)=35.245     E(NOE )=20.170     |
 -------------------------------------------------------------------------------
 --------------- step= 13250 at     66.25000 ps --------------------------------
 | E(kin)+E(total)=1615.233        E(kin)=807.072       temperature=1006.535   |
 | Etotal =808.161    grad(E)=67.085     E(BOND)=273.725    E(ANGL)=372.934    |
 | E(IMPR)=87.050     E(VDW )=18.903     E(CDIH)=36.003     E(NOE )=19.546     |
 -------------------------------------------------------------------------------
 --------------- step= 13300 at     66.50000 ps --------------------------------
 | E(kin)+E(total)=1601.186        E(kin)=812.036       temperature=1012.726   |
 | Etotal =789.150    grad(E)=65.181     E(BOND)=251.794    E(ANGL)=396.079    |
 | E(IMPR)=69.392     E(VDW )=16.791     E(CDIH)=34.629     E(NOE )=20.467     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 SELRPN>              (all) (all) weights * 1  vdw 0.002  end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 PARRDR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 SELRPN:     15 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 SELRPN:      0 atoms have been selected out of    269
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 DYNAmics>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 DYNAmics>      tbath=$init_t  nprint=50  iprfrq=0 
 DYNAmics>   end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=2874.671        E(kin)=831.891       temperature=1037.489   |
 | Etotal =2042.780   grad(E)=156.408    E(BOND)=257.380    E(ANGL)=937.117    |
 | E(IMPR)=768.202    E(VDW )=17.415     E(CDIH)=32.949     E(NOE )=29.717     |
 -------------------------------------------------------------------------------
 --------------- step=    50 at      0.25000 ps --------------------------------
 | E(kin)+E(total)=1854.233        E(kin)=793.366       temperature=989.442    |
 | Etotal =1060.867   grad(E)=108.824    E(BOND)=297.399    E(ANGL)=467.204    |
 | E(IMPR)=197.406    E(VDW )=17.048     E(CDIH)=47.766     E(NOE )=34.043     |
 -------------------------------------------------------------------------------
 --------------- step=   100 at      0.50000 ps --------------------------------
 | E(kin)+E(total)=1763.587        E(kin)=831.303       temperature=1036.756   |
 | Etotal =932.283    grad(E)=105.787    E(BOND)=281.498    E(ANGL)=402.469    |
 | E(IMPR)=169.303    E(VDW )=16.680     E(CDIH)=43.929     E(NOE )=18.404     |
 -------------------------------------------------------------------------------
 --------------- step=   150 at      0.75000 ps --------------------------------
 | E(kin)+E(total)=1754.061        E(kin)=842.630       temperature=1050.882   |
 | Etotal =911.431    grad(E)=103.180    E(BOND)=265.455    E(ANGL)=403.659    |
 | E(IMPR)=166.109    E(VDW )=15.643     E(CDIH)=34.485     E(NOE )=26.079     |
 -------------------------------------------------------------------------------
 --------------- step=   200 at      1.00000 ps --------------------------------
 | E(kin)+E(total)=1719.741        E(kin)=806.975       temperature=1006.415   |
 | Etotal =912.766    grad(E)=105.483    E(BOND)=273.616    E(ANGL)=392.496    |
 | E(IMPR)=172.936    E(VDW )=14.673     E(CDIH)=35.191     E(NOE )=23.854     |
 -------------------------------------------------------------------------------
 --------------- step=   250 at      1.25000 ps --------------------------------
 | E(kin)+E(total)=1691.551        E(kin)=833.407       temperature=1039.380   |
 | Etotal =858.143    grad(E)=93.026     E(BOND)=294.664    E(ANGL)=378.152    |
 | E(IMPR)=125.759    E(VDW )=14.134     E(CDIH)=25.838     E(NOE )=19.597     |
 -------------------------------------------------------------------------------
 --------------- step=   300 at      1.50000 ps --------------------------------
 | E(kin)+E(total)=1715.650        E(kin)=864.297       temperature=1077.904   |
 | Etotal =851.353    grad(E)=98.427     E(BOND)=253.187    E(ANGL)=401.516    |
 | E(IMPR)=139.168    E(VDW )=14.839     E(CDIH)=27.513     E(NOE )=15.130     |
 -------------------------------------------------------------------------------
 --------------- step=   350 at      1.75000 ps --------------------------------
 | E(kin)+E(total)=1738.334        E(kin)=804.486       temperature=1003.310   |
 | Etotal =933.849    grad(E)=102.271    E(BOND)=308.241    E(ANGL)=434.959    |
 | E(IMPR)=120.485    E(VDW )=15.470     E(CDIH)=31.117     E(NOE )=23.577     |
 -------------------------------------------------------------------------------
 --------------- step=   400 at      2.00000 ps --------------------------------
 | E(kin)+E(total)=1745.109        E(kin)=761.769       temperature=950.037    |
 | Etotal =983.339    grad(E)=105.307    E(BOND)=321.251    E(ANGL)=447.456    |
 | E(IMPR)=143.957    E(VDW )=14.977     E(CDIH)=33.655     E(NOE )=22.043     |
 -------------------------------------------------------------------------------
 --------------- step=   450 at      2.25000 ps --------------------------------
 | E(kin)+E(total)=1756.105        E(kin)=720.325       temperature=898.350    |
 | Etotal =1035.780   grad(E)=112.145    E(BOND)=380.896    E(ANGL)=397.115    |
 | E(IMPR)=173.708    E(VDW )=14.776     E(CDIH)=39.937     E(NOE )=29.349     |
 -------------------------------------------------------------------------------
 --------------- step=   500 at      2.50000 ps --------------------------------
 | E(kin)+E(total)=1739.805        E(kin)=839.687       temperature=1047.212   |
 | Etotal =900.118    grad(E)=101.206    E(BOND)=299.691    E(ANGL)=419.240    |
 | E(IMPR)=112.514    E(VDW )=14.794     E(CDIH)=32.461     E(NOE )=21.417     |
 -------------------------------------------------------------------------------
 --------------- step=   550 at      2.75000 ps --------------------------------
 | E(kin)+E(total)=1740.807        E(kin)=778.558       temperature=970.974    |
 | Etotal =962.249    grad(E)=104.743    E(BOND)=294.909    E(ANGL)=465.779    |
 | E(IMPR)=134.429    E(VDW )=14.887     E(CDIH)=30.741     E(NOE )=21.504     |
 -------------------------------------------------------------------------------
 --------------- step=   600 at      3.00000 ps --------------------------------
 | E(kin)+E(total)=1724.931        E(kin)=845.324       temperature=1054.241   |
 | Etotal =879.607    grad(E)=99.927     E(BOND)=311.530    E(ANGL)=406.481    |
 | E(IMPR)=95.449     E(VDW )=14.645     E(CDIH)=27.380     E(NOE )=24.123     |
 -------------------------------------------------------------------------------
 --------------- step=   650 at      3.25000 ps --------------------------------
 | E(kin)+E(total)=1665.273        E(kin)=784.292       temperature=978.125    |
 | Etotal =880.982    grad(E)=95.148     E(BOND)=311.217    E(ANGL)=388.716    |
 | E(IMPR)=115.938    E(VDW )=14.119     E(CDIH)=29.414     E(NOE )=21.577     |
 -------------------------------------------------------------------------------
 --------------- step=   700 at      3.50000 ps --------------------------------
 | E(kin)+E(total)=1684.068        E(kin)=835.864       temperature=1042.443   |
 | Etotal =848.205    grad(E)=92.468     E(BOND)=278.035    E(ANGL)=373.240    |
 | E(IMPR)=122.633    E(VDW )=15.096     E(CDIH)=37.988     E(NOE )=21.213     |
 -------------------------------------------------------------------------------
 --------------- step=   750 at      3.75000 ps --------------------------------
 | E(kin)+E(total)=1699.214        E(kin)=831.345       temperature=1036.808   |
 | Etotal =867.868    grad(E)=96.946     E(BOND)=275.074    E(ANGL)=407.429    |
 | E(IMPR)=120.671    E(VDW )=14.479     E(CDIH)=31.095     E(NOE )=19.121     |
 -------------------------------------------------------------------------------
 --------------- step=   800 at      4.00000 ps --------------------------------
 | E(kin)+E(total)=1716.193        E(kin)=785.282       temperature=979.360    |
 | Etotal =930.911    grad(E)=98.834     E(BOND)=322.759    E(ANGL)=415.518    |
 | E(IMPR)=116.728    E(VDW )=13.234     E(CDIH)=36.796     E(NOE )=25.875     |
 -------------------------------------------------------------------------------
 --------------- step=   850 at      4.25000 ps --------------------------------
 | E(kin)+E(total)=1708.282        E(kin)=826.022       temperature=1030.169   |
 | Etotal =882.260    grad(E)=98.185     E(BOND)=287.914    E(ANGL)=406.008    |
 | E(IMPR)=123.594    E(VDW )=13.053     E(CDIH)=28.825     E(NOE )=22.866     |
 -------------------------------------------------------------------------------
 --------------- step=   900 at      4.50000 ps --------------------------------
 | E(kin)+E(total)=1702.775        E(kin)=834.853       temperature=1041.182   |
 | Etotal =867.923    grad(E)=93.654     E(BOND)=304.109    E(ANGL)=397.275    |
 | E(IMPR)=102.733    E(VDW )=12.649     E(CDIH)=25.304     E(NOE )=25.852     |
 -------------------------------------------------------------------------------
 --------------- step=   950 at      4.75000 ps --------------------------------
 | E(kin)+E(total)=1672.142        E(kin)=811.255       temperature=1011.753   |
 | Etotal =860.887    grad(E)=95.123     E(BOND)=275.638    E(ANGL)=405.546    |
 | E(IMPR)=120.017    E(VDW )=13.269     E(CDIH)=29.912     E(NOE )=16.505     |
 -------------------------------------------------------------------------------
 --------------- step=  1000 at      5.00000 ps --------------------------------
 | E(kin)+E(total)=1710.830        E(kin)=810.987       temperature=1011.419   |
 | Etotal =899.842    grad(E)=97.270     E(BOND)=273.244    E(ANGL)=436.577    |
 | E(IMPR)=111.845    E(VDW )=14.786     E(CDIH)=38.070     E(NOE )=25.321     |
 -------------------------------------------------------------------------------
 --------------- step=  1050 at      5.25000 ps --------------------------------
 | E(kin)+E(total)=1714.646        E(kin)=790.533       temperature=985.909    |
 | Etotal =924.113    grad(E)=97.551     E(BOND)=292.890    E(ANGL)=456.763    |
 | E(IMPR)=100.829    E(VDW )=14.866     E(CDIH)=39.745     E(NOE )=19.019     |
 -------------------------------------------------------------------------------
 --------------- step=  1100 at      5.50000 ps --------------------------------
 | E(kin)+E(total)=1697.519        E(kin)=799.922       temperature=997.619    |
 | Etotal =897.597    grad(E)=98.377     E(BOND)=334.157    E(ANGL)=373.526    |
 | E(IMPR)=115.108    E(VDW )=15.253     E(CDIH)=36.976     E(NOE )=22.576     |
 -------------------------------------------------------------------------------
 --------------- step=  1150 at      5.75000 ps --------------------------------
 | E(kin)+E(total)=1681.930        E(kin)=798.334       temperature=995.638    |
 | Etotal =883.596    grad(E)=94.960     E(BOND)=292.602    E(ANGL)=426.860    |
 | E(IMPR)=100.528    E(VDW )=16.457     E(CDIH)=34.275     E(NOE )=12.875     |
 -------------------------------------------------------------------------------
 --------------- step=  1200 at      6.00000 ps --------------------------------
 | E(kin)+E(total)=1693.790        E(kin)=828.808       temperature=1033.644   |
 | Etotal =864.982    grad(E)=94.120     E(BOND)=261.038    E(ANGL)=423.990    |
 | E(IMPR)=101.895    E(VDW )=17.468     E(CDIH)=48.616     E(NOE )=11.976     |
 -------------------------------------------------------------------------------
 --------------- step=  1250 at      6.25000 ps --------------------------------
 | E(kin)+E(total)=1704.710        E(kin)=811.773       temperature=1012.398   |
 | Etotal =892.937    grad(E)=91.966     E(BOND)=338.671    E(ANGL)=382.140    |
 | E(IMPR)=88.782     E(VDW )=20.957     E(CDIH)=45.642     E(NOE )=16.745     |
 -------------------------------------------------------------------------------
 --------------- step=  1300 at      6.50000 ps --------------------------------
 | E(kin)+E(total)=1699.033        E(kin)=813.935       temperature=1015.095   |
 | Etotal =885.098    grad(E)=96.083     E(BOND)=321.047    E(ANGL)=391.589    |
 | E(IMPR)=97.536     E(VDW )=22.135     E(CDIH)=37.121     E(NOE )=15.670     |
 -------------------------------------------------------------------------------
 --------------- step=  1350 at      6.75000 ps --------------------------------
 | E(kin)+E(total)=1697.697        E(kin)=768.319       temperature=958.205    |
 | Etotal =929.378    grad(E)=94.391     E(BOND)=299.303    E(ANGL)=455.993    |
 | E(IMPR)=104.875    E(VDW )=23.225     E(CDIH)=32.307     E(NOE )=13.675     |
 -------------------------------------------------------------------------------
 --------------- step=  1400 at      7.00000 ps --------------------------------
 | E(kin)+E(total)=1699.085        E(kin)=785.947       temperature=980.190    |
 | Etotal =913.138    grad(E)=95.618     E(BOND)=310.275    E(ANGL)=413.993    |
 | E(IMPR)=112.081    E(VDW )=24.311     E(CDIH)=32.026     E(NOE )=20.453     |
 -------------------------------------------------------------------------------
 --------------- step=  1450 at      7.25000 ps --------------------------------
 | E(kin)+E(total)=1704.876        E(kin)=807.705       temperature=1007.325   |
 | Etotal =897.171    grad(E)=95.373     E(BOND)=336.199    E(ANGL)=396.164    |
 | E(IMPR)=90.036     E(VDW )=22.620     E(CDIH)=37.111     E(NOE )=15.042     |
 -------------------------------------------------------------------------------
 --------------- step=  1500 at      7.50000 ps --------------------------------
 | E(kin)+E(total)=1707.999        E(kin)=771.323       temperature=961.951    |
 | Etotal =936.676    grad(E)=96.183     E(BOND)=329.848    E(ANGL)=419.518    |
 | E(IMPR)=107.229    E(VDW )=18.722     E(CDIH)=33.430     E(NOE )=27.929     |
 -------------------------------------------------------------------------------
 --------------- step=  1550 at      7.75000 ps --------------------------------
 | E(kin)+E(total)=1710.648        E(kin)=790.848       temperature=986.302    |
 | Etotal =919.800    grad(E)=97.558     E(BOND)=346.926    E(ANGL)=399.472    |
 | E(IMPR)=93.865     E(VDW )=17.613     E(CDIH)=27.803     E(NOE )=34.121     |
 -------------------------------------------------------------------------------
 --------------- step=  1600 at      8.00000 ps --------------------------------
 | E(kin)+E(total)=1717.675        E(kin)=765.420       temperature=954.589    |
 | Etotal =952.255    grad(E)=97.356     E(BOND)=311.688    E(ANGL)=452.109    |
 | E(IMPR)=99.598     E(VDW )=17.085     E(CDIH)=35.995     E(NOE )=35.780     |
 -------------------------------------------------------------------------------
 --------------- step=  1650 at      8.25000 ps --------------------------------
 | E(kin)+E(total)=1724.727        E(kin)=790.565       temperature=985.948    |
 | Etotal =934.162    grad(E)=93.010     E(BOND)=319.086    E(ANGL)=413.641    |
 | E(IMPR)=105.036    E(VDW )=18.538     E(CDIH)=54.127     E(NOE )=23.735     |
 -------------------------------------------------------------------------------
 --------------- step=  1700 at      8.50000 ps --------------------------------
 | E(kin)+E(total)=1716.860        E(kin)=792.411       temperature=988.251    |
 | Etotal =924.449    grad(E)=91.299     E(BOND)=307.084    E(ANGL)=409.565    |
 | E(IMPR)=101.726    E(VDW )=18.307     E(CDIH)=45.941     E(NOE )=41.826     |
 -------------------------------------------------------------------------------
 --------------- step=  1750 at      8.75000 ps --------------------------------
 | E(kin)+E(total)=1700.972        E(kin)=802.362       temperature=1000.661   |
 | Etotal =898.610    grad(E)=92.796     E(BOND)=268.859    E(ANGL)=415.563    |
 | E(IMPR)=133.898    E(VDW )=18.193     E(CDIH)=36.943     E(NOE )=25.154     |
 -------------------------------------------------------------------------------
 --------------- step=  1800 at      9.00000 ps --------------------------------
 | E(kin)+E(total)=1724.300        E(kin)=804.129       temperature=1002.865   |
 | Etotal =920.171    grad(E)=96.456     E(BOND)=317.457    E(ANGL)=412.216    |
 | E(IMPR)=111.881    E(VDW )=17.534     E(CDIH)=28.201     E(NOE )=32.882     |
 -------------------------------------------------------------------------------
 --------------- step=  1850 at      9.25000 ps --------------------------------
 | E(kin)+E(total)=1703.327        E(kin)=785.253       temperature=979.325    |
 | Etotal =918.074    grad(E)=95.383     E(BOND)=322.115    E(ANGL)=405.556    |
 | E(IMPR)=94.433     E(VDW )=17.043     E(CDIH)=46.173     E(NOE )=32.754     |
 -------------------------------------------------------------------------------
 --------------- step=  1900 at      9.50000 ps --------------------------------
 | E(kin)+E(total)=1706.033        E(kin)=821.767       temperature=1024.863   |
 | Etotal =884.265    grad(E)=93.963     E(BOND)=310.228    E(ANGL)=386.048    |
 | E(IMPR)=107.586    E(VDW )=15.503     E(CDIH)=40.546     E(NOE )=24.354     |
 -------------------------------------------------------------------------------
 --------------- step=  1950 at      9.75000 ps --------------------------------
 | E(kin)+E(total)=1693.936        E(kin)=806.755       temperature=1006.141   |
 | Etotal =887.181    grad(E)=94.186     E(BOND)=289.772    E(ANGL)=399.683    |
 | E(IMPR)=116.104    E(VDW )=14.938     E(CDIH)=43.843     E(NOE )=22.840     |
 -------------------------------------------------------------------------------
 --------------- step=  2000 at     10.00000 ps --------------------------------
 | E(kin)+E(total)=1708.092        E(kin)=799.628       temperature=997.251    |
 | Etotal =908.465    grad(E)=97.212     E(BOND)=289.095    E(ANGL)=437.674    |
 | E(IMPR)=106.523    E(VDW )=15.225     E(CDIH)=38.006     E(NOE )=21.942     |
 -------------------------------------------------------------------------------
 --------------- step=  2050 at     10.25000 ps --------------------------------
 | E(kin)+E(total)=1688.663        E(kin)=781.428       temperature=974.554    |
 | Etotal =907.234    grad(E)=92.654     E(BOND)=302.075    E(ANGL)=411.236    |
 | E(IMPR)=104.165    E(VDW )=14.324     E(CDIH)=40.411     E(NOE )=35.024     |
 -------------------------------------------------------------------------------
 --------------- step=  2100 at     10.50000 ps --------------------------------
 | E(kin)+E(total)=1723.962        E(kin)=776.813       temperature=968.798    |
 | Etotal =947.149    grad(E)=100.059    E(BOND)=311.820    E(ANGL)=437.570    |
 | E(IMPR)=115.371    E(VDW )=15.053     E(CDIH)=43.549     E(NOE )=23.786     |
 -------------------------------------------------------------------------------
 --------------- step=  2150 at     10.75000 ps --------------------------------
 | E(kin)+E(total)=1721.223        E(kin)=821.662       temperature=1024.732   |
 | Etotal =899.560    grad(E)=94.169     E(BOND)=328.645    E(ANGL)=381.596    |
 | E(IMPR)=104.914    E(VDW )=16.017     E(CDIH)=40.521     E(NOE )=27.867     |
 -------------------------------------------------------------------------------
 --------------- step=  2200 at     11.00000 ps --------------------------------
 | E(kin)+E(total)=1701.615        E(kin)=809.272       temperature=1009.279   |
 | Etotal =892.344    grad(E)=95.277     E(BOND)=272.886    E(ANGL)=434.924    |
 | E(IMPR)=98.204     E(VDW )=16.291     E(CDIH)=37.607     E(NOE )=32.432     |
 -------------------------------------------------------------------------------
 --------------- step=  2250 at     11.25000 ps --------------------------------
 | E(kin)+E(total)=1696.117        E(kin)=809.695       temperature=1009.807   |
 | Etotal =886.423    grad(E)=98.146     E(BOND)=287.699    E(ANGL)=416.182    |
 | E(IMPR)=116.612    E(VDW )=16.645     E(CDIH)=31.294     E(NOE )=17.990     |
 -------------------------------------------------------------------------------
 --------------- step=  2300 at     11.50000 ps --------------------------------
 | E(kin)+E(total)=1702.085        E(kin)=844.158       temperature=1052.787   |
 | Etotal =857.928    grad(E)=94.947     E(BOND)=295.198    E(ANGL)=389.308    |
 | E(IMPR)=97.296     E(VDW )=17.975     E(CDIH)=31.313     E(NOE )=26.837     |
 -------------------------------------------------------------------------------
 --------------- step=  2350 at     11.75000 ps --------------------------------
 | E(kin)+E(total)=1710.659        E(kin)=836.003       temperature=1042.617   |
 | Etotal =874.656    grad(E)=91.686     E(BOND)=280.637    E(ANGL)=394.764    |
 | E(IMPR)=118.526    E(VDW )=19.408     E(CDIH)=28.733     E(NOE )=32.587     |
 -------------------------------------------------------------------------------
 --------------- step=  2400 at     12.00000 ps --------------------------------
 | E(kin)+E(total)=1709.766        E(kin)=810.623       temperature=1010.964   |
 | Etotal =899.143    grad(E)=94.458     E(BOND)=303.965    E(ANGL)=427.306    |
 | E(IMPR)=95.589     E(VDW )=19.892     E(CDIH)=29.304     E(NOE )=23.087     |
 -------------------------------------------------------------------------------
 --------------- step=  2450 at     12.25000 ps --------------------------------
 | E(kin)+E(total)=1693.203        E(kin)=841.911       temperature=1049.985   |
 | Etotal =851.292    grad(E)=90.614     E(BOND)=300.967    E(ANGL)=394.547    |
 | E(IMPR)=74.345     E(VDW )=21.556     E(CDIH)=31.682     E(NOE )=28.195     |
 -------------------------------------------------------------------------------
 --------------- step=  2500 at     12.50000 ps --------------------------------
 | E(kin)+E(total)=1714.598        E(kin)=790.635       temperature=986.036    |
 | Etotal =923.964    grad(E)=98.274     E(BOND)=331.457    E(ANGL)=389.738    |
 | E(IMPR)=114.887    E(VDW )=21.876     E(CDIH)=30.277     E(NOE )=35.729     |
 -------------------------------------------------------------------------------
 --------------- step=  2550 at     12.75000 ps --------------------------------
 | E(kin)+E(total)=1691.858        E(kin)=782.847       temperature=976.323    |
 | Etotal =909.011    grad(E)=96.004     E(BOND)=311.538    E(ANGL)=419.308    |
 | E(IMPR)=111.698    E(VDW )=22.153     E(CDIH)=27.583     E(NOE )=16.732     |
 -------------------------------------------------------------------------------
 --------------- step=  2600 at     13.00000 ps --------------------------------
 | E(kin)+E(total)=1724.856        E(kin)=798.968       temperature=996.429    |
 | Etotal =925.887    grad(E)=101.439    E(BOND)=333.634    E(ANGL)=390.837    |
 | E(IMPR)=128.593    E(VDW )=21.484     E(CDIH)=29.573     E(NOE )=21.767     |
 -------------------------------------------------------------------------------
 --------------- step=  2650 at     13.25000 ps --------------------------------
 | E(kin)+E(total)=1708.667        E(kin)=812.213       temperature=1012.947   |
 | Etotal =896.453    grad(E)=95.706     E(BOND)=296.773    E(ANGL)=409.905    |
 | E(IMPR)=121.114    E(VDW )=20.886     E(CDIH)=31.046     E(NOE )=16.730     |
 -------------------------------------------------------------------------------
 --------------- step=  2700 at     13.50000 ps --------------------------------
 | E(kin)+E(total)=1708.928        E(kin)=754.719       temperature=941.244    |
 | Etotal =954.209    grad(E)=99.482     E(BOND)=326.772    E(ANGL)=418.674    |
 | E(IMPR)=128.056    E(VDW )=21.074     E(CDIH)=39.171     E(NOE )=20.461     |
 -------------------------------------------------------------------------------
 --------------- step=  2750 at     13.75000 ps --------------------------------
 | E(kin)+E(total)=1692.967        E(kin)=834.148       temperature=1040.303   |
 | Etotal =858.820    grad(E)=96.528     E(BOND)=272.733    E(ANGL)=400.647    |
 | E(IMPR)=118.677    E(VDW )=18.654     E(CDIH)=36.625     E(NOE )=11.484     |
 -------------------------------------------------------------------------------
 --------------- step=  2800 at     14.00000 ps --------------------------------
 | E(kin)+E(total)=1685.096        E(kin)=836.934       temperature=1043.778   |
 | Etotal =848.162    grad(E)=93.202     E(BOND)=269.923    E(ANGL)=388.551    |
 | E(IMPR)=116.325    E(VDW )=18.923     E(CDIH)=36.709     E(NOE )=17.731     |
 -------------------------------------------------------------------------------
 --------------- step=  2850 at     14.25000 ps --------------------------------
 | E(kin)+E(total)=1696.305        E(kin)=757.397       temperature=944.583    |
 | Etotal =938.908    grad(E)=103.090    E(BOND)=311.986    E(ANGL)=435.538    |
 | E(IMPR)=117.403    E(VDW )=17.775     E(CDIH)=38.015     E(NOE )=18.190     |
 -------------------------------------------------------------------------------
 --------------- step=  2900 at     14.50000 ps --------------------------------
 | E(kin)+E(total)=1698.070        E(kin)=810.837       temperature=1011.231   |
 | Etotal =887.233    grad(E)=99.107     E(BOND)=301.429    E(ANGL)=420.967    |
 | E(IMPR)=97.341     E(VDW )=16.987     E(CDIH)=34.997     E(NOE )=15.513     |
 -------------------------------------------------------------------------------
 --------------- step=  2950 at     14.75000 ps --------------------------------
 | E(kin)+E(total)=1711.203        E(kin)=797.712       temperature=994.862    |
 | Etotal =913.491    grad(E)=97.497     E(BOND)=276.890    E(ANGL)=415.409    |
 | E(IMPR)=140.203    E(VDW )=17.250     E(CDIH)=38.073     E(NOE )=25.665     |
 -------------------------------------------------------------------------------
 --------------- step=  3000 at     15.00000 ps --------------------------------
 | E(kin)+E(total)=1724.652        E(kin)=817.455       temperature=1019.485   |
 | Etotal =907.197    grad(E)=94.167     E(BOND)=353.817    E(ANGL)=369.213    |
 | E(IMPR)=96.265     E(VDW )=18.252     E(CDIH)=48.338     E(NOE )=21.313     |
 -------------------------------------------------------------------------------
 --------------- step=  3050 at     15.25000 ps --------------------------------
 | E(kin)+E(total)=1719.205        E(kin)=808.522       temperature=1008.343   |
 | Etotal =910.683    grad(E)=95.983     E(BOND)=348.754    E(ANGL)=378.857    |
 | E(IMPR)=103.413    E(VDW )=18.003     E(CDIH)=41.371     E(NOE )=20.284     |
 -------------------------------------------------------------------------------
 --------------- step=  3100 at     15.50000 ps --------------------------------
 | E(kin)+E(total)=1718.193        E(kin)=778.866       temperature=971.359    |
 | Etotal =939.326    grad(E)=97.688     E(BOND)=286.265    E(ANGL)=458.779    |
 | E(IMPR)=107.140    E(VDW )=18.588     E(CDIH)=46.451     E(NOE )=22.104     |
 -------------------------------------------------------------------------------
 --------------- step=  3150 at     15.75000 ps --------------------------------
 | E(kin)+E(total)=1697.717        E(kin)=857.231       temperature=1069.091   |
 | Etotal =840.487    grad(E)=91.894     E(BOND)=279.012    E(ANGL)=381.449    |
 | E(IMPR)=89.262     E(VDW )=18.462     E(CDIH)=47.421     E(NOE )=24.880     |
 -------------------------------------------------------------------------------
 --------------- step=  3200 at     16.00000 ps --------------------------------
 | E(kin)+E(total)=1697.976        E(kin)=772.075       temperature=962.889    |
 | Etotal =925.901    grad(E)=94.095     E(BOND)=313.781    E(ANGL)=400.351    |
 | E(IMPR)=128.659    E(VDW )=18.088     E(CDIH)=40.393     E(NOE )=24.629     |
 -------------------------------------------------------------------------------
 --------------- step=  3250 at     16.25000 ps --------------------------------
 | E(kin)+E(total)=1719.002        E(kin)=802.454       temperature=1000.777   |
 | Etotal =916.547    grad(E)=96.849     E(BOND)=300.486    E(ANGL)=427.109    |
 | E(IMPR)=115.051    E(VDW )=18.444     E(CDIH)=38.649     E(NOE )=16.808     |
 -------------------------------------------------------------------------------
 --------------- step=  3300 at     16.50000 ps --------------------------------
 | E(kin)+E(total)=1693.290        E(kin)=810.704       temperature=1011.066   |
 | Etotal =882.585    grad(E)=92.933     E(BOND)=313.545    E(ANGL)=378.919    |
 | E(IMPR)=116.214    E(VDW )=18.109     E(CDIH)=29.642     E(NOE )=26.157     |
 -------------------------------------------------------------------------------
 --------------- step=  3350 at     16.75000 ps --------------------------------
 | E(kin)+E(total)=1726.813        E(kin)=824.127       temperature=1027.806   |
 | Etotal =902.686    grad(E)=97.013     E(BOND)=314.381    E(ANGL)=386.106    |
 | E(IMPR)=121.225    E(VDW )=18.887     E(CDIH)=33.785     E(NOE )=28.302     |
 -------------------------------------------------------------------------------
 --------------- step=  3400 at     17.00000 ps --------------------------------
 | E(kin)+E(total)=1703.890        E(kin)=812.579       temperature=1013.404   |
 | Etotal =891.311    grad(E)=94.960     E(BOND)=304.649    E(ANGL)=424.837    |
 | E(IMPR)=87.576     E(VDW )=19.222     E(CDIH)=28.065     E(NOE )=26.962     |
 -------------------------------------------------------------------------------
 --------------- step=  3450 at     17.25000 ps --------------------------------
 | E(kin)+E(total)=1695.555        E(kin)=789.750       temperature=984.933    |
 | Etotal =905.805    grad(E)=94.495     E(BOND)=279.656    E(ANGL)=446.782    |
 | E(IMPR)=112.733    E(VDW )=18.312     E(CDIH)=28.966     E(NOE )=19.357     |
 -------------------------------------------------------------------------------
 --------------- step=  3500 at     17.50000 ps --------------------------------
 | E(kin)+E(total)=1704.783        E(kin)=762.886       temperature=951.429    |
 | Etotal =941.897    grad(E)=99.220     E(BOND)=325.580    E(ANGL)=416.232    |
 | E(IMPR)=120.914    E(VDW )=17.762     E(CDIH)=33.928     E(NOE )=27.480     |
 -------------------------------------------------------------------------------
 --------------- step=  3550 at     17.75000 ps --------------------------------
 | E(kin)+E(total)=1692.623        E(kin)=832.016       temperature=1037.644   |
 | Etotal =860.607    grad(E)=91.986     E(BOND)=260.126    E(ANGL)=414.751    |
 | E(IMPR)=117.835    E(VDW )=17.608     E(CDIH)=31.466     E(NOE )=18.823     |
 -------------------------------------------------------------------------------
 --------------- step=  3600 at     18.00000 ps --------------------------------
 | E(kin)+E(total)=1701.689        E(kin)=822.923       temperature=1026.304   |
 | Etotal =878.766    grad(E)=95.635     E(BOND)=310.308    E(ANGL)=401.881    |
 | E(IMPR)=93.909     E(VDW )=17.937     E(CDIH)=35.828     E(NOE )=18.902     |
 -------------------------------------------------------------------------------
 --------------- step=  3650 at     18.25000 ps --------------------------------
 | E(kin)+E(total)=1717.966        E(kin)=794.380       temperature=990.706    |
 | Etotal =923.586    grad(E)=98.842     E(BOND)=310.832    E(ANGL)=414.040    |
 | E(IMPR)=113.920    E(VDW )=17.851     E(CDIH)=29.549     E(NOE )=37.394     |
 -------------------------------------------------------------------------------
 --------------- step=  3700 at     18.50000 ps --------------------------------
 | E(kin)+E(total)=1702.513        E(kin)=752.051       temperature=937.916    |
 | Etotal =950.462    grad(E)=97.739     E(BOND)=307.051    E(ANGL)=451.390    |
 | E(IMPR)=111.339    E(VDW )=18.131     E(CDIH)=32.179     E(NOE )=30.372     |
 -------------------------------------------------------------------------------
 --------------- step=  3750 at     18.75000 ps --------------------------------
 | E(kin)+E(total)=1710.741        E(kin)=781.498       temperature=974.641    |
 | Etotal =929.243    grad(E)=94.973     E(BOND)=330.931    E(ANGL)=399.033    |
 | E(IMPR)=111.671    E(VDW )=18.926     E(CDIH)=39.733     E(NOE )=28.951     |
 -------------------------------------------------------------------------------
 --------------- step=  3800 at     19.00000 ps --------------------------------
 | E(kin)+E(total)=1694.441        E(kin)=838.416       temperature=1045.627   |
 | Etotal =856.024    grad(E)=93.501     E(BOND)=278.045    E(ANGL)=398.850    |
 | E(IMPR)=109.068    E(VDW )=19.071     E(CDIH)=35.259     E(NOE )=15.732     |
 -------------------------------------------------------------------------------
 --------------- step=  3850 at     19.25000 ps --------------------------------
 | E(kin)+E(total)=1725.752        E(kin)=792.518       temperature=988.385    |
 | Etotal =933.233    grad(E)=100.334    E(BOND)=340.840    E(ANGL)=398.103    |
 | E(IMPR)=112.297    E(VDW )=19.997     E(CDIH)=31.936     E(NOE )=30.060     |
 -------------------------------------------------------------------------------
 --------------- step=  3900 at     19.50000 ps --------------------------------
 | E(kin)+E(total)=1692.754        E(kin)=819.422       temperature=1021.938   |
 | Etotal =873.332    grad(E)=94.656     E(BOND)=284.406    E(ANGL)=420.788    |
 | E(IMPR)=91.374     E(VDW )=19.799     E(CDIH)=33.643     E(NOE )=23.323     |
 -------------------------------------------------------------------------------
 --------------- step=  3950 at     19.75000 ps --------------------------------
 | E(kin)+E(total)=1708.230        E(kin)=799.039       temperature=996.518    |
 | Etotal =909.191    grad(E)=96.543     E(BOND)=288.925    E(ANGL)=426.439    |
 | E(IMPR)=113.251    E(VDW )=19.838     E(CDIH)=24.803     E(NOE )=35.935     |
 -------------------------------------------------------------------------------
 --------------- step=  4000 at     20.00000 ps --------------------------------
 | E(kin)+E(total)=1700.635        E(kin)=804.279       temperature=1003.053   |
 | Etotal =896.356    grad(E)=96.230     E(BOND)=279.544    E(ANGL)=425.658    |
 | E(IMPR)=113.699    E(VDW )=21.386     E(CDIH)=33.038     E(NOE )=23.031     |
 -------------------------------------------------------------------------------
 --------------- step=  4050 at     20.25000 ps --------------------------------
 | E(kin)+E(total)=1691.138        E(kin)=789.461       temperature=984.572    |
 | Etotal =901.677    grad(E)=94.546     E(BOND)=341.745    E(ANGL)=366.862    |
 | E(IMPR)=114.252    E(VDW )=22.813     E(CDIH)=27.876     E(NOE )=28.130     |
 -------------------------------------------------------------------------------
 --------------- step=  4100 at     20.50000 ps --------------------------------
 | E(kin)+E(total)=1696.380        E(kin)=800.651       temperature=998.527    |
 | Etotal =895.730    grad(E)=95.281     E(BOND)=282.393    E(ANGL)=424.839    |
 | E(IMPR)=107.933    E(VDW )=23.575     E(CDIH)=31.854     E(NOE )=25.136     |
 -------------------------------------------------------------------------------
 --------------- step=  4150 at     20.75000 ps --------------------------------
 | E(kin)+E(total)=1710.130        E(kin)=773.287       temperature=964.401    |
 | Etotal =936.843    grad(E)=97.436     E(BOND)=309.656    E(ANGL)=438.700    |
 | E(IMPR)=106.283    E(VDW )=23.880     E(CDIH)=38.092     E(NOE )=20.232     |
 -------------------------------------------------------------------------------
 --------------- step=  4200 at     21.00000 ps --------------------------------
 | E(kin)+E(total)=1703.457        E(kin)=785.875       temperature=980.100    |
 | Etotal =917.582    grad(E)=93.156     E(BOND)=326.170    E(ANGL)=395.018    |
 | E(IMPR)=108.704    E(VDW )=24.815     E(CDIH)=40.103     E(NOE )=22.771     |
 -------------------------------------------------------------------------------
 --------------- step=  4250 at     21.25000 ps --------------------------------
 | E(kin)+E(total)=1697.455        E(kin)=800.046       temperature=997.773    |
 | Etotal =897.409    grad(E)=94.936     E(BOND)=340.054    E(ANGL)=374.229    |
 | E(IMPR)=98.121     E(VDW )=21.959     E(CDIH)=43.841     E(NOE )=19.205     |
 -------------------------------------------------------------------------------
 --------------- step=  4300 at     21.50000 ps --------------------------------
 | E(kin)+E(total)=1691.625        E(kin)=814.525       temperature=1015.831   |
 | Etotal =877.100    grad(E)=95.272     E(BOND)=299.353    E(ANGL)=403.328    |
 | E(IMPR)=105.822    E(VDW )=21.258     E(CDIH)=31.004     E(NOE )=16.333     |
 -------------------------------------------------------------------------------
 --------------- step=  4350 at     21.75000 ps --------------------------------
 | E(kin)+E(total)=1684.449        E(kin)=810.063       temperature=1010.266   |
 | Etotal =874.386    grad(E)=89.610     E(BOND)=249.909    E(ANGL)=453.231    |
 | E(IMPR)=96.938     E(VDW )=21.527     E(CDIH)=32.833     E(NOE )=19.946     |
 -------------------------------------------------------------------------------
 --------------- step=  4400 at     22.00000 ps --------------------------------
 | E(kin)+E(total)=1708.430        E(kin)=808.908       temperature=1008.826   |
 | Etotal =899.522    grad(E)=93.074     E(BOND)=288.076    E(ANGL)=426.329    |
 | E(IMPR)=109.192    E(VDW )=21.364     E(CDIH)=32.520     E(NOE )=22.040     |
 -------------------------------------------------------------------------------
 --------------- step=  4450 at     22.25000 ps --------------------------------
 | E(kin)+E(total)=1712.941        E(kin)=800.652       temperature=998.529    |
 | Etotal =912.288    grad(E)=97.812     E(BOND)=308.559    E(ANGL)=439.526    |
 | E(IMPR)=99.449     E(VDW )=20.229     E(CDIH)=30.130     E(NOE )=14.396     |
 -------------------------------------------------------------------------------
 --------------- step=  4500 at     22.50000 ps --------------------------------
 | E(kin)+E(total)=1684.525        E(kin)=867.955       temperature=1082.466   |
 | Etotal =816.569    grad(E)=91.981     E(BOND)=272.706    E(ANGL)=358.302    |
 | E(IMPR)=110.959    E(VDW )=21.610     E(CDIH)=32.528     E(NOE )=20.464     |
 -------------------------------------------------------------------------------
 --------------- step=  4550 at     22.75000 ps --------------------------------
 | E(kin)+E(total)=1693.945        E(kin)=795.422       temperature=992.007    |
 | Etotal =898.523    grad(E)=98.411     E(BOND)=305.624    E(ANGL)=409.660    |
 | E(IMPR)=117.127    E(VDW )=23.232     E(CDIH)=26.323     E(NOE )=16.558     |
 -------------------------------------------------------------------------------
 --------------- step=  4600 at     23.00000 ps --------------------------------
 | E(kin)+E(total)=1690.932        E(kin)=815.910       temperature=1017.558   |
 | Etotal =875.022    grad(E)=96.067     E(BOND)=291.794    E(ANGL)=383.169    |
 | E(IMPR)=121.596    E(VDW )=23.502     E(CDIH)=25.722     E(NOE )=29.239     |
 -------------------------------------------------------------------------------
 --------------- step=  4650 at     23.25000 ps --------------------------------
 | E(kin)+E(total)=1706.590        E(kin)=759.580       temperature=947.307    |
 | Etotal =947.010    grad(E)=99.797     E(BOND)=304.649    E(ANGL)=449.305    |
 | E(IMPR)=116.618    E(VDW )=23.272     E(CDIH)=31.705     E(NOE )=21.459     |
 -------------------------------------------------------------------------------
 --------------- step=  4700 at     23.50000 ps --------------------------------
 | E(kin)+E(total)=1722.029        E(kin)=803.925       temperature=1002.611   |
 | Etotal =918.104    grad(E)=96.427     E(BOND)=299.365    E(ANGL)=432.740    |
 | E(IMPR)=112.236    E(VDW )=21.639     E(CDIH)=25.363     E(NOE )=26.760     |
 -------------------------------------------------------------------------------
 --------------- step=  4750 at     23.75000 ps --------------------------------
 | E(kin)+E(total)=1724.008        E(kin)=811.677       temperature=1012.278   |
 | Etotal =912.332    grad(E)=94.831     E(BOND)=297.105    E(ANGL)=444.785    |
 | E(IMPR)=90.807     E(VDW )=20.718     E(CDIH)=24.811     E(NOE )=34.108     |
 -------------------------------------------------------------------------------
 --------------- step=  4800 at     24.00000 ps --------------------------------
 | E(kin)+E(total)=1713.901        E(kin)=873.942       temperature=1089.933   |
 | Etotal =839.958    grad(E)=88.589     E(BOND)=306.801    E(ANGL)=358.952    |
 | E(IMPR)=98.622     E(VDW )=18.965     E(CDIH)=31.312     E(NOE )=25.307     |
 -------------------------------------------------------------------------------
 --------------- step=  4850 at     24.25000 ps --------------------------------
 | E(kin)+E(total)=1683.019        E(kin)=865.220       temperature=1079.055   |
 | Etotal =817.798    grad(E)=94.211     E(BOND)=291.738    E(ANGL)=353.886    |
 | E(IMPR)=103.753    E(VDW )=19.142     E(CDIH)=27.132     E(NOE )=22.146     |
 -------------------------------------------------------------------------------
 --------------- step=  4900 at     24.50000 ps --------------------------------
 | E(kin)+E(total)=1677.529        E(kin)=861.415       temperature=1074.309   |
 | Etotal =816.113    grad(E)=90.990     E(BOND)=290.168    E(ANGL)=368.321    |
 | E(IMPR)=80.312     E(VDW )=19.266     E(CDIH)=24.705     E(NOE )=33.341     |
 -------------------------------------------------------------------------------
 --------------- step=  4950 at     24.75000 ps --------------------------------
 | E(kin)+E(total)=1662.291        E(kin)=802.466       temperature=1000.791   |
 | Etotal =859.825    grad(E)=90.725     E(BOND)=252.610    E(ANGL)=438.253    |
 | E(IMPR)=100.662    E(VDW )=20.006     E(CDIH)=25.853     E(NOE )=22.441     |
 -------------------------------------------------------------------------------
 --------------- step=  5000 at     25.00000 ps --------------------------------
 | E(kin)+E(total)=1713.980        E(kin)=765.980       temperature=955.288    |
 | Etotal =948.000    grad(E)=100.707    E(BOND)=327.680    E(ANGL)=428.202    |
 | E(IMPR)=110.916    E(VDW )=19.313     E(CDIH)=34.283     E(NOE )=27.607     |
 -------------------------------------------------------------------------------
 --------------- step=  5050 at     25.25000 ps --------------------------------
 | E(kin)+E(total)=1677.548        E(kin)=811.788       temperature=1012.417   |
 | Etotal =865.760    grad(E)=94.843     E(BOND)=298.169    E(ANGL)=392.992    |
 | E(IMPR)=104.780    E(VDW )=19.050     E(CDIH)=36.424     E(NOE )=14.344     |
 -------------------------------------------------------------------------------
 --------------- step=  5100 at     25.50000 ps --------------------------------
 | E(kin)+E(total)=1676.216        E(kin)=788.748       temperature=983.683    |
 | Etotal =887.468    grad(E)=94.723     E(BOND)=275.813    E(ANGL)=434.501    |
 | E(IMPR)=110.936    E(VDW )=18.103     E(CDIH)=34.654     E(NOE )=13.461     |
 -------------------------------------------------------------------------------
 --------------- step=  5150 at     25.75000 ps --------------------------------
 | E(kin)+E(total)=1666.532        E(kin)=792.507       temperature=988.370    |
 | Etotal =874.025    grad(E)=92.110     E(BOND)=286.332    E(ANGL)=410.049    |
 | E(IMPR)=101.388    E(VDW )=19.417     E(CDIH)=42.184     E(NOE )=14.655     |
 -------------------------------------------------------------------------------
 --------------- step=  5200 at     26.00000 ps --------------------------------
 | E(kin)+E(total)=1677.501        E(kin)=811.939       temperature=1012.605   |
 | Etotal =865.562    grad(E)=88.485     E(BOND)=280.146    E(ANGL)=422.375    |
 | E(IMPR)=87.012     E(VDW )=19.676     E(CDIH)=38.297     E(NOE )=18.056     |
 -------------------------------------------------------------------------------
 --------------- step=  5250 at     26.25000 ps --------------------------------
 | E(kin)+E(total)=1673.674        E(kin)=781.946       temperature=975.200    |
 | Etotal =891.727    grad(E)=94.842     E(BOND)=275.015    E(ANGL)=437.897    |
 | E(IMPR)=106.017    E(VDW )=19.307     E(CDIH)=35.906     E(NOE )=17.586     |
 -------------------------------------------------------------------------------
 --------------- step=  5300 at     26.50000 ps --------------------------------
 | E(kin)+E(total)=1695.965        E(kin)=790.330       temperature=985.656    |
 | Etotal =905.635    grad(E)=96.294     E(BOND)=282.163    E(ANGL)=426.418    |
 | E(IMPR)=111.870    E(VDW )=21.516     E(CDIH)=49.075     E(NOE )=14.592     |
 -------------------------------------------------------------------------------
 --------------- step=  5350 at     26.75000 ps --------------------------------
 | E(kin)+E(total)=1696.443        E(kin)=778.373       temperature=970.744    |
 | Etotal =918.070    grad(E)=94.229     E(BOND)=306.125    E(ANGL)=423.414    |
 | E(IMPR)=110.274    E(VDW )=21.286     E(CDIH)=42.064     E(NOE )=14.906     |
 -------------------------------------------------------------------------------
 --------------- step=  5400 at     27.00000 ps --------------------------------
 | E(kin)+E(total)=1693.612        E(kin)=775.609       temperature=967.296    |
 | Etotal =918.003    grad(E)=93.956     E(BOND)=300.510    E(ANGL)=425.457    |
 | E(IMPR)=113.323    E(VDW )=20.383     E(CDIH)=36.582     E(NOE )=21.748     |
 -------------------------------------------------------------------------------
 --------------- step=  5450 at     27.25000 ps --------------------------------
 | E(kin)+E(total)=1670.552        E(kin)=793.520       temperature=989.635    |
 | Etotal =877.032    grad(E)=95.264     E(BOND)=261.028    E(ANGL)=423.845    |
 | E(IMPR)=116.514    E(VDW )=19.089     E(CDIH)=35.024     E(NOE )=21.533     |
 -------------------------------------------------------------------------------
 --------------- step=  5500 at     27.50000 ps --------------------------------
 | E(kin)+E(total)=1682.756        E(kin)=822.674       temperature=1025.994   |
 | Etotal =860.081    grad(E)=91.501     E(BOND)=274.190    E(ANGL)=392.839    |
 | E(IMPR)=119.975    E(VDW )=18.758     E(CDIH)=32.615     E(NOE )=21.705     |
 -------------------------------------------------------------------------------
 --------------- step=  5550 at     27.75000 ps --------------------------------
 | E(kin)+E(total)=1688.583        E(kin)=713.983       temperature=890.440    |
 | Etotal =974.600    grad(E)=98.083     E(BOND)=316.403    E(ANGL)=457.852    |
 | E(IMPR)=113.092    E(VDW )=18.471     E(CDIH)=35.293     E(NOE )=33.488     |
 -------------------------------------------------------------------------------
 --------------- step=  5600 at     28.00000 ps --------------------------------
 | E(kin)+E(total)=1678.791        E(kin)=786.614       temperature=981.021    |
 | Etotal =892.177    grad(E)=96.886     E(BOND)=258.703    E(ANGL)=468.564    |
 | E(IMPR)=104.822    E(VDW )=16.467     E(CDIH)=27.689     E(NOE )=15.932     |
 -------------------------------------------------------------------------------
 --------------- step=  5650 at     28.25000 ps --------------------------------
 | E(kin)+E(total)=1710.952        E(kin)=830.743       temperature=1036.057   |
 | Etotal =880.209    grad(E)=93.996     E(BOND)=287.710    E(ANGL)=420.823    |
 | E(IMPR)=112.933    E(VDW )=17.119     E(CDIH)=26.173     E(NOE )=15.452     |
 -------------------------------------------------------------------------------
 --------------- step=  5700 at     28.50000 ps --------------------------------
 | E(kin)+E(total)=1693.188        E(kin)=813.478       temperature=1014.525   |
 | Etotal =879.710    grad(E)=97.728     E(BOND)=291.419    E(ANGL)=419.610    |
 | E(IMPR)=100.583    E(VDW )=16.623     E(CDIH)=30.118     E(NOE )=21.356     |
 -------------------------------------------------------------------------------
 --------------- step=  5750 at     28.75000 ps --------------------------------
 | E(kin)+E(total)=1687.124        E(kin)=770.175       temperature=960.519    |
 | Etotal =916.950    grad(E)=96.969     E(BOND)=308.859    E(ANGL)=427.817    |
 | E(IMPR)=107.338    E(VDW )=17.511     E(CDIH)=39.180     E(NOE )=16.244     |
 -------------------------------------------------------------------------------
 --------------- step=  5800 at     29.00000 ps --------------------------------
 | E(kin)+E(total)=1720.688        E(kin)=789.706       temperature=984.878    |
 | Etotal =930.982    grad(E)=93.760     E(BOND)=275.480    E(ANGL)=440.200    |
 | E(IMPR)=117.734    E(VDW )=17.519     E(CDIH)=46.570     E(NOE )=33.479     |
 -------------------------------------------------------------------------------
 --------------- step=  5850 at     29.25000 ps --------------------------------
 | E(kin)+E(total)=1698.135        E(kin)=827.246       temperature=1031.695   |
 | Etotal =870.890    grad(E)=94.666     E(BOND)=265.006    E(ANGL)=422.188    |
 | E(IMPR)=115.140    E(VDW )=18.147     E(CDIH)=32.251     E(NOE )=18.157     |
 -------------------------------------------------------------------------------
 --------------- step=  5900 at     29.50000 ps --------------------------------
 | E(kin)+E(total)=1698.902        E(kin)=774.331       temperature=965.703    |
 | Etotal =924.571    grad(E)=95.883     E(BOND)=319.155    E(ANGL)=413.080    |
 | E(IMPR)=110.814    E(VDW )=16.863     E(CDIH)=39.725     E(NOE )=24.934     |
 -------------------------------------------------------------------------------
 --------------- step=  5950 at     29.75000 ps --------------------------------
 | E(kin)+E(total)=1693.847        E(kin)=798.449       temperature=995.781    |
 | Etotal =895.398    grad(E)=96.321     E(BOND)=285.753    E(ANGL)=426.505    |
 | E(IMPR)=111.320    E(VDW )=17.352     E(CDIH)=36.939     E(NOE )=17.529     |
 -------------------------------------------------------------------------------
 --------------- step=  6000 at     30.00000 ps --------------------------------
 | E(kin)+E(total)=1701.112        E(kin)=784.781       temperature=978.735    |
 | Etotal =916.331    grad(E)=97.320     E(BOND)=313.558    E(ANGL)=400.249    |
 | E(IMPR)=117.475    E(VDW )=16.487     E(CDIH)=41.634     E(NOE )=26.927     |
 -------------------------------------------------------------------------------
 --------------- step=  6050 at     30.25000 ps --------------------------------
 | E(kin)+E(total)=1722.533        E(kin)=758.273       temperature=945.676    |
 | Etotal =964.261    grad(E)=99.132     E(BOND)=329.013    E(ANGL)=428.371    |
 | E(IMPR)=111.549    E(VDW )=15.109     E(CDIH)=44.801     E(NOE )=35.417     |
 -------------------------------------------------------------------------------
 --------------- step=  6100 at     30.50000 ps --------------------------------
 | E(kin)+E(total)=1696.116        E(kin)=811.926       temperature=1012.589   |
 | Etotal =884.190    grad(E)=100.060    E(BOND)=286.231    E(ANGL)=402.739    |
 | E(IMPR)=115.613    E(VDW )=15.795     E(CDIH)=35.096     E(NOE )=28.716     |
 -------------------------------------------------------------------------------
 --------------- step=  6150 at     30.75000 ps --------------------------------
 | E(kin)+E(total)=1721.060        E(kin)=802.970       temperature=1001.420   |
 | Etotal =918.089    grad(E)=98.391     E(BOND)=289.588    E(ANGL)=419.688    |
 | E(IMPR)=125.197    E(VDW )=17.883     E(CDIH)=43.081     E(NOE )=22.652     |
 -------------------------------------------------------------------------------
 --------------- step=  6200 at     31.00000 ps --------------------------------
 | E(kin)+E(total)=1749.603        E(kin)=777.305       temperature=969.412    |
 | Etotal =972.298    grad(E)=105.667    E(BOND)=291.435    E(ANGL)=463.744    |
 | E(IMPR)=124.174    E(VDW )=17.379     E(CDIH)=52.812     E(NOE )=22.755     |
 -------------------------------------------------------------------------------
 --------------- step=  6250 at     31.25000 ps --------------------------------
 | E(kin)+E(total)=1711.176        E(kin)=784.577       temperature=978.480    |
 | Etotal =926.600    grad(E)=101.388    E(BOND)=276.121    E(ANGL)=410.940    |
 | E(IMPR)=160.461    E(VDW )=17.681     E(CDIH)=38.521     E(NOE )=22.876     |
 -------------------------------------------------------------------------------
 --------------- step=  6300 at     31.50000 ps --------------------------------
 | E(kin)+E(total)=1715.775        E(kin)=829.309       temperature=1034.268   |
 | Etotal =886.466    grad(E)=102.848    E(BOND)=265.398    E(ANGL)=406.802    |
 | E(IMPR)=135.512    E(VDW )=16.477     E(CDIH)=37.576     E(NOE )=24.702     |
 -------------------------------------------------------------------------------
 --------------- step=  6350 at     31.75000 ps --------------------------------
 | E(kin)+E(total)=1707.263        E(kin)=769.000       temperature=959.055    |
 | Etotal =938.263    grad(E)=102.325    E(BOND)=297.288    E(ANGL)=439.608    |
 | E(IMPR)=110.031    E(VDW )=16.955     E(CDIH)=50.496     E(NOE )=23.885     |
 -------------------------------------------------------------------------------
 --------------- step=  6400 at     32.00000 ps --------------------------------
 | E(kin)+E(total)=1711.472        E(kin)=824.649       temperature=1028.457   |
 | Etotal =886.823    grad(E)=101.841    E(BOND)=297.532    E(ANGL)=388.375    |
 | E(IMPR)=121.225    E(VDW )=16.906     E(CDIH)=42.523     E(NOE )=20.261     |
 -------------------------------------------------------------------------------
 --------------- step=  6450 at     32.25000 ps --------------------------------
 | E(kin)+E(total)=1707.131        E(kin)=803.085       temperature=1001.563   |
 | Etotal =904.046    grad(E)=100.546    E(BOND)=246.826    E(ANGL)=466.598    |
 | E(IMPR)=126.308    E(VDW )=15.974     E(CDIH)=32.761     E(NOE )=15.579     |
 -------------------------------------------------------------------------------
 --------------- step=  6500 at     32.50000 ps --------------------------------
 | E(kin)+E(total)=1677.265        E(kin)=822.981       temperature=1026.376   |
 | Etotal =854.285    grad(E)=95.654     E(BOND)=254.472    E(ANGL)=442.861    |
 | E(IMPR)=91.683     E(VDW )=15.735     E(CDIH)=23.642     E(NOE )=25.891     |
 -------------------------------------------------------------------------------
 --------------- step=  6550 at     32.75000 ps --------------------------------
 | E(kin)+E(total)=1667.602        E(kin)=814.092       temperature=1015.291   |
 | Etotal =853.510    grad(E)=95.633     E(BOND)=272.417    E(ANGL)=410.774    |
 | E(IMPR)=95.739     E(VDW )=16.289     E(CDIH)=32.350     E(NOE )=25.941     |
 -------------------------------------------------------------------------------
 --------------- step=  6600 at     33.00000 ps --------------------------------
 | E(kin)+E(total)=1695.848        E(kin)=783.893       temperature=977.629    |
 | Etotal =911.955    grad(E)=100.978    E(BOND)=293.759    E(ANGL)=402.621    |
 | E(IMPR)=133.061    E(VDW )=16.718     E(CDIH)=33.008     E(NOE )=32.787     |
 -------------------------------------------------------------------------------
 --------------- step=  6650 at     33.25000 ps --------------------------------
 | E(kin)+E(total)=1712.764        E(kin)=791.617       temperature=987.261    |
 | Etotal =921.147    grad(E)=102.670    E(BOND)=245.521    E(ANGL)=474.228    |
 | E(IMPR)=122.801    E(VDW )=15.280     E(CDIH)=39.494     E(NOE )=23.823     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 EVALUATE: symbol $FINAL_T set to   100.0000     (real)
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 EVALUATE: symbol $TEMPSTEP set to    50.0000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 EVALUATE: symbol $NCYCLE set to    18.0000     (real)
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 EVALUATE: symbol $NSTEP set to    833.000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 EVALUATE: symbol $INI_RAD set to   0.900000     (real)
 EVALUATE: symbol $FIN_RAD set to   0.750000     (real)
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 EVALUATE: symbol $INI_CON set to   0.300000E-02 (real)
 EVALUATE: symbol $FIN_CON set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 EVALUATE: symbol $BATH set to   1000.000     (real)
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 EVALUATE: symbol $K_VDW set to   0.300000E-02 (real)
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 EVALUATE: symbol $K_VDWFACT set to    1.49145     (real)
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 EVALUATE: symbol $RADIUS set to   0.900000     (real)
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 EVALUATE: symbol $RADFACT set to   0.989922     (real)
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 EVALUATE: symbol $I_COOL set to    0.00000     (real)
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   1.000000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    950.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.447434E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.890930     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=3173.975        E(kin)=792.935       temperature=988.904    |
 | Etotal =2381.041   grad(E)=127.457    E(BOND)=312.110    E(ANGL)=425.893    |
 | E(IMPR)=106.447    E(VDW )=9.770      E(CDIH)=1512.049   E(NOE )=14.770     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1557.122        E(kin)=784.866       temperature=978.841    |
 | Etotal =772.256    grad(E)=76.782     E(BOND)=188.905    E(ANGL)=346.947    |
 | E(IMPR)=103.293    E(VDW )=15.246     E(CDIH)=52.377     E(NOE )=65.488     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.03036     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    2.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    900.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.667324E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.881951     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1562.471        E(kin)=784.866       temperature=978.841    |
 | Etotal =777.605    grad(E)=76.783     E(BOND)=188.905    E(ANGL)=346.947    |
 | E(IMPR)=103.293    E(VDW )=20.596     E(CDIH)=52.377     E(NOE )=65.488     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1452.321        E(kin)=687.083       temperature=856.892    |
 | Etotal =765.238    grad(E)=72.610     E(BOND)=183.708    E(ANGL)=377.832    |
 | E(IMPR)=84.768     E(VDW )=7.812      E(CDIH)=34.248     E(NOE )=76.870     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.952102     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    3.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    850.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.995278E-02 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.873063     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1454.649        E(kin)=687.083       temperature=856.892    |
 | Etotal =767.566    grad(E)=72.613     E(BOND)=183.708    E(ANGL)=377.832    |
 | E(IMPR)=84.768     E(VDW )=10.140     E(CDIH)=34.248     E(NOE )=76.870     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1388.261        E(kin)=678.016       temperature=845.584    |
 | Etotal =710.245    grad(E)=73.998     E(BOND)=197.904    E(ANGL)=328.805    |
 | E(IMPR)=76.201     E(VDW )=14.678     E(CDIH)=56.514     E(NOE )=36.143     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.994805     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    4.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    800.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.148440E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.864265     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1392.983        E(kin)=678.016       temperature=845.584    |
 | Etotal =714.967    grad(E)=73.999     E(BOND)=197.904    E(ANGL)=328.805    |
 | E(IMPR)=76.201     E(VDW )=19.401     E(CDIH)=56.514     E(NOE )=36.143     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1361.131        E(kin)=658.317       temperature=821.017    |
 | Etotal =702.814    grad(E)=77.746     E(BOND)=180.503    E(ANGL)=320.916    |
 | E(IMPR)=91.088     E(VDW )=33.621     E(CDIH)=34.323     E(NOE )=42.363     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02627     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    5.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    750.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.221391E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.855555     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1373.040        E(kin)=658.317       temperature=821.017    |
 | Etotal =714.723    grad(E)=77.746     E(BOND)=180.503    E(ANGL)=320.916    |
 | E(IMPR)=91.088     E(VDW )=45.530     E(CDIH)=34.323     E(NOE )=42.363     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1301.608        E(kin)=611.474       temperature=762.596    |
 | Etotal =690.134    grad(E)=79.455     E(BOND)=199.834    E(ANGL)=289.712    |
 | E(IMPR)=89.236     E(VDW )=22.292     E(CDIH)=9.512      E(NOE )=79.549     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01680     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    6.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    700.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.330193E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.846932     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1308.521        E(kin)=611.474       temperature=762.596    |
 | Etotal =697.048    grad(E)=79.463     E(BOND)=199.834    E(ANGL)=289.712    |
 | E(IMPR)=89.236     E(VDW )=29.206     E(CDIH)=9.512      E(NOE )=79.549     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1215.646        E(kin)=588.302       temperature=733.698    |
 | Etotal =627.344    grad(E)=69.899     E(BOND)=191.367    E(ANGL)=255.661    |
 | E(IMPR)=49.882     E(VDW )=38.170     E(CDIH)=23.641     E(NOE )=68.623     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04814     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    7.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    650.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.492465E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.838397     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1228.465        E(kin)=588.302       temperature=733.698    |
 | Etotal =640.163    grad(E)=69.912     E(BOND)=191.367    E(ANGL)=255.661    |
 | E(IMPR)=49.882     E(VDW )=50.989     E(CDIH)=23.641     E(NOE )=68.623     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1153.314        E(kin)=534.892       temperature=667.088    |
 | Etotal =618.422    grad(E)=73.339     E(BOND)=179.958    E(ANGL)=272.593    |
 | E(IMPR)=56.322     E(VDW )=31.972     E(CDIH)=14.153     E(NOE )=63.423     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02629     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    8.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    600.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.734485E-01 (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.829948     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1162.629        E(kin)=534.892       temperature=667.088    |
 | Etotal =627.737    grad(E)=73.347     E(BOND)=179.958    E(ANGL)=272.593    |
 | E(IMPR)=56.322     E(VDW )=41.286     E(CDIH)=14.153     E(NOE )=63.423     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=1038.497        E(kin)=470.204       temperature=586.413    |
 | Etotal =568.293    grad(E)=68.833     E(BOND)=143.134    E(ANGL)=249.375    |
 | E(IMPR)=55.879     E(VDW )=26.613     E(CDIH)=31.131     E(NOE )=62.161     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.977355     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    9.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    550.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.109545     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.821584     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=1045.669        E(kin)=470.204       temperature=586.413    |
 | Etotal =575.465    grad(E)=68.839     E(BOND)=143.134    E(ANGL)=249.375    |
 | E(IMPR)=55.879     E(VDW )=33.785     E(CDIH)=31.131     E(NOE )=62.161     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=988.287         E(kin)=449.606       temperature=560.724    |
 | Etotal =538.681    grad(E)=70.335     E(BOND)=141.880    E(ANGL)=225.698    |
 | E(IMPR)=69.591     E(VDW )=31.146     E(CDIH)=27.637     E(NOE )=42.730     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.01950     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to   10.00000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    500.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.163380     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.813304     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=996.877         E(kin)=449.606       temperature=560.724    |
 | Etotal =547.271    grad(E)=70.350     E(BOND)=141.880    E(ANGL)=225.698    |
 | E(IMPR)=69.591     E(VDW )=39.736     E(CDIH)=27.637     E(NOE )=42.730     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=911.449         E(kin)=403.577       temperature=503.320    |
 | Etotal =507.872    grad(E)=64.310     E(BOND)=124.314    E(ANGL)=227.353    |
 | E(IMPR)=43.738     E(VDW )=28.046     E(CDIH)=17.256     E(NOE )=67.165     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00664     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    11.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    450.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.243672     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.805108     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=917.334         E(kin)=403.577       temperature=503.320    |
 | Etotal =513.757    grad(E)=64.334     E(BOND)=124.314    E(ANGL)=227.353    |
 | E(IMPR)=43.738     E(VDW )=33.931     E(CDIH)=17.256     E(NOE )=67.165     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=855.918         E(kin)=376.485       temperature=469.532    |
 | Etotal =479.432    grad(E)=66.818     E(BOND)=114.584    E(ANGL)=202.311    |
 | E(IMPR)=65.113     E(VDW )=31.976     E(CDIH)=21.497     E(NOE )=43.951     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.04340     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    12.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    400.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.363424     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.796994     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=862.589         E(kin)=376.485       temperature=469.532    |
 | Etotal =486.104    grad(E)=66.841     E(BOND)=114.584    E(ANGL)=202.311    |
 | E(IMPR)=65.113     E(VDW )=38.647     E(CDIH)=21.497     E(NOE )=43.951     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=753.045         E(kin)=318.056       temperature=396.662    |
 | Etotal =434.989    grad(E)=59.928     E(BOND)=110.667    E(ANGL)=184.981    |
 | E(IMPR)=42.563     E(VDW )=25.480     E(CDIH)=18.250     E(NOE )=53.048     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.991654     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    13.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    350.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.542028     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.788962     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=757.203         E(kin)=318.056       temperature=396.662    |
 | Etotal =439.147    grad(E)=59.963     E(BOND)=110.667    E(ANGL)=184.981    |
 | E(IMPR)=42.563     E(VDW )=29.638     E(CDIH)=18.250     E(NOE )=53.048     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=673.924         E(kin)=271.937       temperature=339.145    |
 | Etotal =401.987    grad(E)=58.140     E(BOND)=97.969     E(ANGL)=157.961    |
 | E(IMPR)=45.489     E(VDW )=22.311     E(CDIH)=22.823     E(NOE )=55.435     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.968986     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    14.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    300.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to   0.808405     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.781011     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=677.328         E(kin)=271.937       temperature=339.145    |
 | Etotal =405.391    grad(E)=58.132     E(BOND)=97.969     E(ANGL)=157.961    |
 | E(IMPR)=45.489     E(VDW )=25.715     E(CDIH)=22.823     E(NOE )=55.435     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=585.269         E(kin)=241.510       temperature=301.198    |
 | Etotal =343.759    grad(E)=51.364     E(BOND)=77.655     E(ANGL)=136.606    |
 | E(IMPR)=33.090     E(VDW )=16.776     E(CDIH)=15.755     E(NOE )=63.878     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00399     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    15.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    250.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.20569     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.773140     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000      0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=586.041         E(kin)=241.510       temperature=301.198    |
 | Etotal =344.531    grad(E)=51.368     E(BOND)=77.655     E(ANGL)=136.606    |
 | E(IMPR)=33.090     E(VDW )=17.547     E(CDIH)=15.755     E(NOE )=63.878     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=510.922         E(kin)=204.658       temperature=255.238    |
 | Etotal =306.264    grad(E)=51.051     E(BOND)=77.141     E(ANGL)=109.431    |
 | E(IMPR)=27.073     E(VDW )=12.714     E(CDIH)=7.979      E(NOE )=71.925     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.02095     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    16.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    200.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    1.79823     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.765348     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :      0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :     -0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=510.757         E(kin)=204.658       temperature=255.238    |
 | Etotal =306.099    grad(E)=51.071     E(BOND)=77.141     E(ANGL)=109.431    |
 | E(IMPR)=27.073     E(VDW )=12.550     E(CDIH)=7.979      E(NOE )=71.925     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=437.241         E(kin)=160.812       temperature=200.556    |
 | Etotal =276.429    grad(E)=46.941     E(BOND)=62.830     E(ANGL)=96.164     |
 | E(IMPR)=31.537     E(VDW )=15.168     E(CDIH)=15.598     E(NOE )=55.131     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00278     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    17.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to    150.000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    2.68196     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.757635     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=437.431         E(kin)=160.812       temperature=200.556    |
 | Etotal =276.618    grad(E)=46.949     E(BOND)=62.830     E(ANGL)=96.164     |
 | E(IMPR)=31.537     E(VDW )=15.358     E(CDIH)=15.598     E(NOE )=55.131     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=343.702         E(kin)=118.975       temperature=148.379    |
 | Etotal =224.727    grad(E)=39.053     E(BOND)=43.690     E(ANGL)=76.723     |
 | E(IMPR)=24.647     E(VDW )=6.085      E(CDIH)=16.280     E(NOE )=57.301     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to   0.989192     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as true
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 EVALUATE: symbol $I_COOL set to    18.0000     (real)
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 EVALUATE: symbol $BATH set to   100.0000     (real)
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 EVALUATE: symbol $K_VDW set to    4.00000     (real)
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 EVALUATE: symbol $RADIUS set to   0.750000     (real)
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 CONS>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 DYNAmics>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 DYNAmics>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 DYNAmics>      end 
 DYNAMC: number of degrees of freedom=     807
 ASSVEL: current velocities taken.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000      0.00000
         ang. mom. [amu A/ps]  :      0.00000      0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 ROTSTP: CM translation and rotation removed.
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :     -0.00000     -0.00000      0.00000
         kin. ener. [Kcal/mol] :      0.00000
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=342.219         E(kin)=118.975       temperature=148.379    |
 | Etotal =223.245    grad(E)=39.049     E(BOND)=43.690     E(ANGL)=76.723     |
 | E(IMPR)=24.647     E(VDW )=4.603      E(CDIH)=16.280     E(NOE )=57.301     |
 -------------------------------------------------------------------------------
 --------------- step=   833 at      4.16500 ps --------------------------------
 | E(kin)+E(total)=263.118         E(kin)=80.232        temperature=100.061    |
 | Etotal =182.886    grad(E)=32.821     E(BOND)=30.476     E(ANGL)=60.723     |
 | E(IMPR)=15.046     E(VDW )=4.084      E(CDIH)=10.490     E(NOE )=62.067     |
 -------------------------------------------------------------------------------
 CENMAS: Information about center of free masses
         position [A]          :     13.50041      0.51559      0.50584
         velocity [A/ps]       :     -0.00000     -0.00000     -0.00000
         ang. mom. [amu A/ps]  :      0.00000     -0.00000     -0.00000
         kin. ener. [Kcal/mol] :      0.00000
 DCNTRL: current coordinates in X, Y, Z
 DCNTRL: current velocities in VX, VY, VZ
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    1.00061     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as false
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 NEXTCD: condition evaluated as false
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 SELRPN:    269 atoms have been selected out of    269
 SELRPN:    269 atoms have been selected out of    269
 X-PLOR>   parameter 
 PARRDR>      nbonds 
 NBDSET>         repel=0.80 
 NBDSET>         rexp=2 irexp=2 rcon=1. 
 NBDSET>         nbxmod=3 
 NBDSET>         wmin=0.01 
 NBDSET>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 NBDSET>         tolerance=1.5 
 NBDSET>      end 
 PARRDR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 POWELL: number of degrees of freedom=   807
 MAKINB: mode   3 found    872 exclusions,       0 interactions(1-4) and    872 GB exclusions
 --------------- cycle=    25 ------ stepsize=    0.0000 -----------------------
 | Etotal =129.622    grad(E)=3.081      E(BOND)=5.066      E(ANGL)=23.611     |
 | E(IMPR)=3.686      E(VDW )=26.876     E(CDIH)=10.854     E(NOE )=59.529     |
 -------------------------------------------------------------------------------
 --------------- cycle=    50 ------ stepsize=    0.0002 -----------------------
 | Etotal =124.654    grad(E)=1.946      E(BOND)=3.978      E(ANGL)=22.376     |
 | E(IMPR)=3.383      E(VDW )=23.267     E(CDIH)=11.555     E(NOE )=60.095     |
 -------------------------------------------------------------------------------
 --------------- cycle=    75 ------ stepsize=   -0.0000 -----------------------
 | Etotal =122.257    grad(E)=1.622      E(BOND)=4.072      E(ANGL)=22.853     |
 | E(IMPR)=3.253      E(VDW )=20.814     E(CDIH)=11.805     E(NOE )=59.459     |
 -------------------------------------------------------------------------------
 --------------- cycle=   100 ------ stepsize=    0.0001 -----------------------
 | Etotal =120.327    grad(E)=1.241      E(BOND)=3.762      E(ANGL)=22.150     |
 | E(IMPR)=2.843      E(VDW )=19.604     E(CDIH)=11.463     E(NOE )=60.505     |
 -------------------------------------------------------------------------------
 --------------- cycle=   125 ------ stepsize=    0.0000 -----------------------
 | Etotal =118.986    grad(E)=1.189      E(BOND)=3.805      E(ANGL)=21.422     |
 | E(IMPR)=2.786      E(VDW )=19.217     E(CDIH)=10.926     E(NOE )=60.828     |
 -------------------------------------------------------------------------------
 --------------- cycle=   150 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.985    grad(E)=1.030      E(BOND)=3.967      E(ANGL)=20.943     |
 | E(IMPR)=3.030      E(VDW )=18.589     E(CDIH)=10.764     E(NOE )=60.692     |
 -------------------------------------------------------------------------------
 --------------- cycle=   175 ------ stepsize=   -0.0000 -----------------------
 | Etotal =117.476    grad(E)=0.758      E(BOND)=3.641      E(ANGL)=20.572     |
 | E(IMPR)=2.898      E(VDW )=18.620     E(CDIH)=10.484     E(NOE )=61.261     |
 -------------------------------------------------------------------------------
 --------------- cycle=   200 ------ stepsize=    0.0002 -----------------------
 | Etotal =117.029    grad(E)=0.840      E(BOND)=3.568      E(ANGL)=20.368     |
 | E(IMPR)=2.819      E(VDW )=18.326     E(CDIH)=10.203     E(NOE )=61.745     |
 -------------------------------------------------------------------------------
 --------------- cycle=   225 ------ stepsize=    0.0000 -----------------------
 | Etotal =116.641    grad(E)=0.750      E(BOND)=3.606      E(ANGL)=20.633     |
 | E(IMPR)=2.836      E(VDW )=17.748     E(CDIH)=10.084     E(NOE )=61.734     |
 -------------------------------------------------------------------------------
 --------------- cycle=   250 ------ stepsize=    0.0002 -----------------------
 | Etotal =116.275    grad(E)=0.993      E(BOND)=3.576      E(ANGL)=20.687     |
 | E(IMPR)=2.820      E(VDW )=17.149     E(CDIH)=9.956      E(NOE )=62.087     |
 -------------------------------------------------------------------------------
 --------------- cycle=   275 ------ stepsize=   -0.0000 -----------------------
 | Etotal =115.982    grad(E)=0.595      E(BOND)=3.643      E(ANGL)=20.270     |
 | E(IMPR)=2.791      E(VDW )=17.337     E(CDIH)=9.899      E(NOE )=62.043     |
 -------------------------------------------------------------------------------
 --------------- cycle=   300 ------ stepsize=    0.0001 -----------------------
 | Etotal =115.699    grad(E)=0.601      E(BOND)=3.623      E(ANGL)=20.041     |
 | E(IMPR)=2.765      E(VDW )=17.157     E(CDIH)=10.024     E(NOE )=62.089     |
 -------------------------------------------------------------------------------
 --------------- cycle=   325 ------ stepsize=    0.0000 -----------------------
 | Etotal =115.427    grad(E)=0.638      E(BOND)=3.589      E(ANGL)=20.079     |
 | E(IMPR)=2.775      E(VDW )=17.035     E(CDIH)=9.937      E(NOE )=62.011     |
 -------------------------------------------------------------------------------
 --------------- cycle=   350 ------ stepsize=    0.0002 -----------------------
 | Etotal =115.131    grad(E)=0.700      E(BOND)=3.588      E(ANGL)=20.364     |
 | E(IMPR)=2.744      E(VDW )=16.539     E(CDIH)=9.928      E(NOE )=61.967     |
 -------------------------------------------------------------------------------
 --------------- cycle=   375 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.880    grad(E)=0.562      E(BOND)=3.630      E(ANGL)=20.186     |
 | E(IMPR)=2.768      E(VDW )=16.352     E(CDIH)=10.019     E(NOE )=61.925     |
 -------------------------------------------------------------------------------
 --------------- cycle=   400 ------ stepsize=    0.0002 -----------------------
 | Etotal =114.570    grad(E)=0.612      E(BOND)=3.676      E(ANGL)=19.784     |
 | E(IMPR)=2.841      E(VDW )=16.495     E(CDIH)=10.235     E(NOE )=61.539     |
 -------------------------------------------------------------------------------
 --------------- cycle=   425 ------ stepsize=    0.0000 -----------------------
 | Etotal =114.300    grad(E)=0.613      E(BOND)=3.772      E(ANGL)=19.766     |
 | E(IMPR)=2.860      E(VDW )=16.381     E(CDIH)=10.301     E(NOE )=61.220     |
 -------------------------------------------------------------------------------
 --------------- cycle=   450 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.980    grad(E)=0.915      E(BOND)=3.605      E(ANGL)=19.643     |
 | E(IMPR)=2.871      E(VDW )=16.384     E(CDIH)=10.014     E(NOE )=61.463     |
 -------------------------------------------------------------------------------
 --------------- cycle=   475 ------ stepsize=    0.0000 -----------------------
 | Etotal =113.601    grad(E)=0.713      E(BOND)=3.474      E(ANGL)=19.755     |
 | E(IMPR)=2.908      E(VDW )=16.156     E(CDIH)=9.877      E(NOE )=61.431     |
 -------------------------------------------------------------------------------
 --------------- cycle=   500 ------ stepsize=    0.0002 -----------------------
 | Etotal =113.206    grad(E)=0.614      E(BOND)=3.522      E(ANGL)=20.010     |
 | E(IMPR)=3.104      E(VDW )=15.895     E(CDIH)=9.673      E(NOE )=61.002     |
 -------------------------------------------------------------------------------
 --------------- cycle=   525 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.999    grad(E)=0.411      E(BOND)=3.617      E(ANGL)=20.046     |
 | E(IMPR)=3.075      E(VDW )=15.799     E(CDIH)=9.475      E(NOE )=60.987     |
 -------------------------------------------------------------------------------
 --------------- cycle=   550 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.837    grad(E)=0.461      E(BOND)=3.617      E(ANGL)=20.147     |
 | E(IMPR)=3.107      E(VDW )=15.800     E(CDIH)=9.328      E(NOE )=60.837     |
 -------------------------------------------------------------------------------
 --------------- cycle=   575 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.706    grad(E)=0.389      E(BOND)=3.693      E(ANGL)=20.208     |
 | E(IMPR)=3.131      E(VDW )=15.584     E(CDIH)=9.319      E(NOE )=60.771     |
 -------------------------------------------------------------------------------
 --------------- cycle=   600 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.589    grad(E)=0.412      E(BOND)=3.615      E(ANGL)=20.328     |
 | E(IMPR)=3.106      E(VDW )=15.387     E(CDIH)=9.185      E(NOE )=60.967     |
 -------------------------------------------------------------------------------
 --------------- cycle=   625 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.509    grad(E)=0.312      E(BOND)=3.514      E(ANGL)=20.318     |
 | E(IMPR)=3.037      E(VDW )=15.414     E(CDIH)=9.109      E(NOE )=61.117     |
 -------------------------------------------------------------------------------
 --------------- cycle=   650 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.419    grad(E)=0.268      E(BOND)=3.536      E(ANGL)=20.191     |
 | E(IMPR)=2.951      E(VDW )=15.496     E(CDIH)=9.134      E(NOE )=61.111     |
 -------------------------------------------------------------------------------
 --------------- cycle=   675 ------ stepsize=    0.0000 -----------------------
 | Etotal =112.346    grad(E)=0.327      E(BOND)=3.578      E(ANGL)=19.978     |
 | E(IMPR)=2.914      E(VDW )=15.446     E(CDIH)=9.208      E(NOE )=61.222     |
 -------------------------------------------------------------------------------
 --------------- cycle=   700 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.255    grad(E)=0.338      E(BOND)=3.569      E(ANGL)=19.862     |
 | E(IMPR)=2.943      E(VDW )=15.422     E(CDIH)=9.279      E(NOE )=61.180     |
 -------------------------------------------------------------------------------
 --------------- cycle=   725 ------ stepsize=    0.0001 -----------------------
 | Etotal =112.159    grad(E)=0.323      E(BOND)=3.514      E(ANGL)=19.891     |
 | E(IMPR)=2.873      E(VDW )=15.393     E(CDIH)=9.290      E(NOE )=61.199     |
 -------------------------------------------------------------------------------
 --------------- cycle=   750 ------ stepsize=    0.0002 -----------------------
 | Etotal =112.072    grad(E)=0.288      E(BOND)=3.476      E(ANGL)=20.011     |
 | E(IMPR)=2.850      E(VDW )=15.265     E(CDIH)=9.234      E(NOE )=61.236     |
 -------------------------------------------------------------------------------
 --------------- cycle=   775 ------ stepsize=   -0.0000 -----------------------
 | Etotal =112.013    grad(E)=0.274      E(BOND)=3.473      E(ANGL)=20.027     |
 | E(IMPR)=2.866      E(VDW )=15.378     E(CDIH)=9.226      E(NOE )=61.043     |
 -------------------------------------------------------------------------------
 --------------- cycle=   800 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.960    grad(E)=0.243      E(BOND)=3.519      E(ANGL)=20.043     |
 | E(IMPR)=2.923      E(VDW )=15.392     E(CDIH)=9.277      E(NOE )=60.807     |
 -------------------------------------------------------------------------------
 --------------- cycle=   825 ------ stepsize=    0.0001 -----------------------
 | Etotal =111.923    grad(E)=0.208      E(BOND)=3.469      E(ANGL)=20.094     |
 | E(IMPR)=2.947      E(VDW )=15.353     E(CDIH)=9.433      E(NOE )=60.625     |
 -------------------------------------------------------------------------------
 --------------- cycle=   850 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.890    grad(E)=0.169      E(BOND)=3.428      E(ANGL)=20.071     |
 | E(IMPR)=2.988      E(VDW )=15.297     E(CDIH)=9.582      E(NOE )=60.525     |
 -------------------------------------------------------------------------------
 --------------- cycle=   875 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.863    grad(E)=0.184      E(BOND)=3.419      E(ANGL)=20.084     |
 | E(IMPR)=2.992      E(VDW )=15.201     E(CDIH)=9.621      E(NOE )=60.546     |
 -------------------------------------------------------------------------------
 --------------- cycle=   900 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.823    grad(E)=0.217      E(BOND)=3.441      E(ANGL)=20.136     |
 | E(IMPR)=3.012      E(VDW )=15.066     E(CDIH)=9.658      E(NOE )=60.510     |
 -------------------------------------------------------------------------------
 --------------- cycle=   925 ------ stepsize=   -0.0000 -----------------------
 | Etotal =111.780    grad(E)=0.275      E(BOND)=3.499      E(ANGL)=20.269     |
 | E(IMPR)=3.030      E(VDW )=14.984     E(CDIH)=9.766      E(NOE )=60.233     |
 -------------------------------------------------------------------------------
 --------------- cycle=   950 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.727    grad(E)=0.230      E(BOND)=3.533      E(ANGL)=20.307     |
 | E(IMPR)=3.033      E(VDW )=14.883     E(CDIH)=9.883      E(NOE )=60.088     |
 -------------------------------------------------------------------------------
 --------------- cycle=   975 ------ stepsize=    0.0000 -----------------------
 | Etotal =111.665    grad(E)=0.261      E(BOND)=3.452      E(ANGL)=20.199     |
 | E(IMPR)=3.053      E(VDW )=14.829     E(CDIH)=10.040     E(NOE )=60.092     |
 -------------------------------------------------------------------------------
 --------------- cycle=  1000 ------ stepsize=    0.0002 -----------------------
 | Etotal =111.594    grad(E)=0.366      E(BOND)=3.431      E(ANGL)=20.111     |
 | E(IMPR)=3.024      E(VDW )=14.746     E(CDIH)=10.096     E(NOE )=60.186     |
 -------------------------------------------------------------------------------
 POWELL: STEP number limit. Normal termination
 POWELL: Current coordinates set to last minimum
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS ALL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe=  50.000 AVERage=center POTEntial=soft-square
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfsets(+/-)=   0.000   0.000
                 SOEXponent=    1 RSWItch=   0.500 ASYMptote=   1.000
 
 ========== spectrum     1 restraint    76 ==========
 set-i-atoms
               8    LEU  HN  
 set-j-atoms
               5    ILE  HA  
 R=   6.155 NOE= 5.00 (- 3.20/+ 0.00) Delta=  -1.155  E(NOE)=  45.263

 NOEPRI: RMS diff. =   0.088,  #(violat.> 0.5)=     1 of    212 NOEs
 NOEPRI: RMS diff. class ALL  =   0.088,  #(viol.> 0.5)=     1 of    212 NOEs
 X-PLOR>   evaluate ($rms_noe=$result) 
 EVALUATE: symbol $RMS_NOE set to   0.877680E-01 (real)
 X-PLOR>   evaluate ($violations_noe=$violations) 
 EVALUATE: symbol $VIOLATIONS_NOE set to   1.000000     (real)
 X-PLOR>   print threshold=5. cdih 
 Total number of dihedral angle restraints=    24
  overall scale =  200.0000
 ========================================
      6    PRO  C   
      7    SER  N   
      7    SER  CA  
      7    SER  C   
 Dihedral=  -54.184  Energy=    0.011 C=    1.000 Equil=  -70.065 Delta=   -5.881
 Range=  10.000 Exponent=  2
 ========================================
      7    SER  N   
      7    SER  CA  
      7    SER  C   
      8    LEU  N   
 Dihedral=  -11.383  Energy=    0.033 C=    1.000 Equil=  -31.762 Delta=  -10.379
 Range=  10.000 Exponent=  2
 Number of dihedral angle restraints=   24
 Number of violations greater than    5.000:     2
 RMS deviation=   2.628
 X-PLOR>   evaluate ($rms_cdih=$result) 
 EVALUATE: symbol $RMS_CDIH set to    2.62774     (real)
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 EVALUATE: symbol $VIOLATIONS_CDIH set to    2.00000     (real)
 X-PLOR>   print thres=0.05 bonds 
 (atom-i        |atom-j        )    dist.   equil.   delta    energy   const. 

 Number of violations greater    0.050:     0
 RMS deviation=   0.004
 X-PLOR>   evaluate ($rms_bonds=$result) 
 EVALUATE: symbol $RMS_BONDS set to   0.355159E-02 (real)
 X-PLOR>   print thres=5. angles 
 (atom-i        |atom-j        |atom-k        )  angle    equil.     delta    energy  const. 

 Number of violations greater    5.000:     0
 RMS deviation=   0.516
 X-PLOR>   evaluate ($rms_angles=$result) 
 EVALUATE: symbol $RMS_ANGLES set to   0.515956     (real)
 X-PLOR>   print thres=5. impropers 
 (atom-i        |atom-j        |atom-k        |atom-L        )    angle    equil.   delta    energy   const.   period

 Number of violations greater    5.000:     0
 RMS deviation=   0.373
 X-PLOR>   evaluate ($rms_impropers=$result) 
 EVALUATE: symbol $RMS_IMPROPERS set to   0.372587     (real)
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 EVALUATE: symbol $FILENAME set to "sa_stig_100.pdb" (string)
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/sa_stig_100.pdb opened.
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR>while ($count < $end_count ) loop main 
 NEXTCD: condition evaluated as false
 X-PLOR> 
 X-PLOR>   evaluate ($count=$count+1) 
 X-PLOR> 
 X-PLOR>   coor swap end 
 X-PLOR>   coor copy end 
 X-PLOR> 
 X-PLOR>     {* ============================================= Initial minimization.*} 
 X-PLOR>   restraints dihedral   scale=5.   end 
 X-PLOR>   noe asymptote * 0.1  end 
 X-PLOR>   parameter  nbonds repel=1.   end end 
 X-PLOR>   constraints interaction 
 X-PLOR>           (all) (all) weights * 1  vdw 0.002 end end 
 X-PLOR>   minimize powell nstep=50 drop=10.  nprint=25 end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ======================================== High-temperature dynamics.*} 
 X-PLOR>   constraints interaction (all) (all) 
 X-PLOR>               weights * 1  angl 0.4  impr 0.1 vdw 0.002 end end 
 X-PLOR> 
 X-PLOR>   evaluate ($nstep1=int($high_steps * 2. / 3. ) ) 
 X-PLOR>   evaluate ($nstep2=int($high_steps * 1. / 3. ) ) 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 X-PLOR>      nstep=$nstep1   timestep=0.005   iasvel=maxwell   firstt=$init_t 
 X-PLOR>      tcoupling=true  tbath=$init_t  nprint=50  iprfrq=0 
 X-PLOR>   end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>     {* ============== Tilt the asymptote and increase weights on geometry.*} 
 X-PLOR>   noe asymptote * 1.0  end 
 X-PLOR> 
 X-PLOR>   constraints interaction 
 X-PLOR>              (all) (all) weights * 1  vdw 0.002  end end 
 X-PLOR> 
 X-PLOR>   {* Bring scaling factor for S-S bonds back *} 
 X-PLOR>   parameter 
 X-PLOR>      bonds ( name SG ) ( name SG ) 1000. TOKEN 
 X-PLOR>      angle ( name CB ) ( name SG ) ( name SG ) 500. TOKEN 
 X-PLOR>   end 
 X-PLOR> 
 X-PLOR>   dynamics  verlet 
 X-PLOR>      nstep=$nstep2   timestep=0.005    iasvel=current   tcoupling=true 
 X-PLOR>      tbath=$init_t  nprint=50  iprfrq=0 
 X-PLOR>   end 
 X-PLOR> 
 X-PLOR>    {* ==================================================  Cool the system.*} 
 X-PLOR> 
 X-PLOR>   restraints dihedral   scale=200.   end 
 X-PLOR> 
 X-PLOR>   evaluate ($final_t = 100)      { K } 
 X-PLOR>   evaluate ($tempstep = 50)      { K } 
 X-PLOR> 
 X-PLOR>   evaluate ($ncycle = ($init_t-$final_t)/$tempstep) 
 X-PLOR>   evaluate ($nstep = int($cool_steps/$ncycle)) 
 X-PLOR> 
 X-PLOR>   evaluate ($ini_rad  = 0.9)        evaluate ($fin_rad  = 0.75) 
 X-PLOR>   evaluate ($ini_con=  0.003)       evaluate ($fin_con=  4.0) 
 X-PLOR> 
 X-PLOR>   evaluate ($bath  = $init_t) 
 X-PLOR>   evaluate ($k_vdw = $ini_con) 
 X-PLOR>   evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) 
 X-PLOR>   evaluate ($radius=    $ini_rad) 
 X-PLOR>   evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) 
 X-PLOR> 
 X-PLOR>   evaluate ($i_cool = 0) 
 X-PLOR>   while ($i_cool < $ncycle) loop cool 
 X-PLOR>      evaluate ($i_cool=$i_cool+1) 
 X-PLOR> 
 X-PLOR>      evaluate ($bath  = $bath  - $tempstep) 
 X-PLOR>      evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) 
 X-PLOR>      evaluate ($radius=max($fin_rad,$radius*$radfact)) 
 X-PLOR> 
 X-PLOR>      parameter  nbonds repel=$radius   end end 
 X-PLOR>      constraints interaction (all) (all) 
 X-PLOR>                     weights * 1. vdw $k_vdw end end 
 X-PLOR> 
 X-PLOR>      dynamics  verlet 
 X-PLOR>         nstep=$nstep time=0.005 iasvel=current firstt=$bath 
 X-PLOR>         tcoup=true tbath=$bath nprint=$nstep iprfrq=0 
 X-PLOR>      end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>{====>}                                                  {*Abort condition.*} 
 X-PLOR>      evaluate ($critical=$temp/$bath) 
 X-PLOR>      if ($critical >  10. ) then 
 X-PLOR>         display  ****&&&& rerun job with smaller timestep (i.e., 0.003) 
 X-PLOR>         stop 
 X-PLOR>      end if 
 X-PLOR> 
 X-PLOR>   end loop cool 
 X-PLOR> 
 X-PLOR>   {* ================================================= Final minimization.*} 
 X-PLOR> 
 X-PLOR>   constraints interaction (all) (all) weights * 1. vdw 1. end end 
 X-PLOR>   parameter 
 X-PLOR>      nbonds 
 X-PLOR>         repel=0.80 
 X-PLOR>         rexp=2 irexp=2 rcon=1. 
 X-PLOR>         nbxmod=3 
 X-PLOR>         wmin=0.01 
 X-PLOR>         cutnb=6.0 ctonnb=2.99 ctofnb=3. 
 X-PLOR>         tolerance=1.5 
 X-PLOR>      end 
 X-PLOR>   end 
 X-PLOR> 
 X-PLOR>   minimize powell nstep=1000 drop=10.0 nprint=25 end 
 X-PLOR> 
 X-PLOR>   {* =================================== Write out the final structure(s).*} 
 X-PLOR>   print threshold=0.5 noe 
 X-PLOR>   evaluate ($rms_noe=$result) 
 X-PLOR>   evaluate ($violations_noe=$violations) 
 X-PLOR>   print threshold=5. cdih 
 X-PLOR>   evaluate ($rms_cdih=$result) 
 X-PLOR>   evaluate ($violations_cdih=$violations) 
 X-PLOR>   print thres=0.05 bonds 
 X-PLOR>   evaluate ($rms_bonds=$result) 
 X-PLOR>   print thres=5. angles 
 X-PLOR>   evaluate ($rms_angles=$result) 
 X-PLOR>   print thres=5. impropers 
 X-PLOR>   evaluate ($rms_impropers=$result) 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            overall,bonds,angles,improper,vdw,noe,cdih 
 X-PLOR>   remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks            bonds,angles,impropers,noe,cdih 
 X-PLOR>   remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR>   remarks               noe,  cdih 
 X-PLOR>   remarks violations.: $violations_noe, $violations_cdih 
 X-PLOR>   remarks =============================================================== 
 X-PLOR> 
 X-PLOR>{====>}                        {*Name(s) of the family of final structures.*} 
 X-PLOR>   evaluate ($filename="sa_stig_"+encode($count)+".pdb") 
 X-PLOR> 
 X-PLOR>   write coordinates output =$filename end 
 X-PLOR> 
 X-PLOR>end loop main 
 X-PLOR> 
 X-PLOR>stop 
 HEAP:   maximum use=  2679791 current use=  2159530
 X-PLOR: total CPU time=    704.5200 s
 X-PLOR: entry time at 14:15:34 22-May-19
 X-PLOR: exit time at 14:27:22 22-May-19
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   PHE   1          1HT       PHE   1  -5.674   8.668   6.593
    2    H2   PHE   1          2HT       PHE   1  -4.038   8.992   6.266
    3    H3   PHE   1          3HT       PHE   1  -5.111  10.268   6.597
    4    HA   PHE   1           HA       PHE   1  -3.507   9.383   8.434
    5    HB2  PHE   1          2HB       PHE   1  -6.399   9.788   9.186
    6    HB3  PHE   1          1HB       PHE   1  -4.954  10.350  10.024
    7    HD1  PHE   1          1HD       PHE   1  -7.616  11.552   8.269
    8    HD2  PHE   1          2HD       PHE   1  -3.324  11.693   8.160
    9    HE1  PHE   1          1HE       PHE   1  -7.718  13.691   7.020
   10    HE2  PHE   1          2HE       PHE   1  -3.427  13.833   6.910
   11    HZ   PHE   1           HZ       PHE   1  -5.624  14.832   6.340
   12    H    PHE   2           H        PHE   2  -4.840   7.084   6.864
   13    HA   PHE   2           HA       PHE   2  -6.099   5.409   8.803
   14    HB2  PHE   2          2HB       PHE   2  -5.573   5.334   6.009
   15    HB3  PHE   2          1HB       PHE   2  -4.877   3.870   6.699
   16    HD1  PHE   2          1HD       PHE   2  -6.300   2.028   6.752
   17    HD2  PHE   2          2HD       PHE   2  -7.960   5.963   7.212
   18    HE1  PHE   2          1HE       PHE   2  -8.570   1.048   6.943
   19    HE2  PHE   2          2HE       PHE   2 -10.231   4.982   7.404
   20    HZ   PHE   2           HZ       PHE   2 -10.535   2.525   7.269
   21    H    SER   3           H        SER   3  -5.003   3.033   8.904
   22    HA   SER   3           HA       SER   3  -2.149   3.181   9.471
   23    HB2  SER   3          2HB       SER   3  -4.044   2.361  11.676
   24    HB3  SER   3          1HB       SER   3  -2.296   2.597  11.779
   25    HG   SER   3           HG       SER   3  -4.357   4.506  11.476
   26    H    LEU   4           H        LEU   4  -1.309   1.015  10.167
   27    HA   LEU   4           HA       LEU   4  -0.979  -1.165   9.450
   28    HB2  LEU   4          2HB       LEU   4  -3.838  -1.473  10.383
   29    HB3  LEU   4          1HB       LEU   4  -2.561  -2.692  10.397
   30    HG   LEU   4           HG       LEU   4  -2.594  -0.131  12.022
   31   HD11  LEU   4          1HD1      LEU   4  -4.143  -1.859  12.854
   32   HD12  LEU   4          2HD1      LEU   4  -2.767  -1.680  13.943
   33   HD13  LEU   4          3HD1      LEU   4  -2.838  -3.046  12.831
   34   HD21  LEU   4          1HD2      LEU   4  -0.316  -0.542  11.587
   35   HD22  LEU   4          2HD2      LEU   4  -0.533  -2.292  11.592
   36   HD23  LEU   4          3HD2      LEU   4  -0.580  -1.393  13.108
   37    H    ILE   5           H        ILE   5  -1.367   0.183   7.210
   38    HA   ILE   5           HA       ILE   5  -3.581  -0.303   5.644
   39    HB   ILE   5           HB       ILE   5  -2.375   1.007   4.377
   40   HG12  ILE   5          2HG1      ILE   5  -0.498  -1.344   3.966
   41   HG13  ILE   5          1HG1      ILE   5  -1.985  -1.061   3.052
   42   HG21  ILE   5          1HG2      ILE   5   0.007   0.112   6.009
   43   HG22  ILE   5          2HG2      ILE   5  -0.965   1.561   6.260
   44   HG23  ILE   5          3HG2      ILE   5   0.060   1.425   4.835
   45   HD11  ILE   5          1HD1      ILE   5  -0.915   1.281   2.555
   46   HD12  ILE   5          2HD1      ILE   5  -0.366  -0.127   1.646
   47   HD13  ILE   5          3HD1      ILE   5   0.595   0.482   2.994
   48    HA   PRO   6           HA       PRO   6  -3.474  -4.532   4.779
   49    HB2  PRO   6          2HB       PRO   6  -5.448  -4.625   3.005
   50    HB3  PRO   6          1HB       PRO   6  -5.769  -4.116   4.683
   51    HG2  PRO   6          2HG       PRO   6  -5.351  -2.464   2.261
   52    HG3  PRO   6          1HG       PRO   6  -6.593  -2.290   3.510
   53    HD2  PRO   6          2HD       PRO   6  -4.255  -0.808   3.418
   54    HD3  PRO   6          1HD       PRO   6  -5.150  -1.129   4.918
   55    H    SER   7           H        SER   7  -3.064  -6.011   3.003
   56    HA   SER   7           HA       SER   7  -0.956  -5.259   1.341
   57    HB2  SER   7          2HB       SER   7  -1.531  -7.335   0.046
   58    HB3  SER   7          1HB       SER   7  -1.385  -7.600   1.787
   59    HG   SER   7           HG       SER   7  -3.330  -8.432   0.552
   60    H    LEU   8           H        LEU   8  -4.217  -4.395   1.231
   61    HA   LEU   8           HA       LEU   8  -4.692  -4.356  -1.575
   62    HB2  LEU   8          2HB       LEU   8  -6.246  -3.901   0.592
   63    HB3  LEU   8          1HB       LEU   8  -5.945  -2.232   0.084
   64    HG   LEU   8           HG       LEU   8  -6.565  -3.072  -2.295
   65   HD11  LEU   8          1HD1      LEU   8  -7.510  -5.132  -2.563
   66   HD12  LEU   8          2HD1      LEU   8  -8.326  -5.077  -1.002
   67   HD13  LEU   8          3HD1      LEU   8  -6.623  -5.526  -1.091
   68   HD21  LEU   8          1HD2      LEU   8  -7.966  -1.541  -0.985
   69   HD22  LEU   8          2HD2      LEU   8  -8.642  -2.900  -0.086
   70   HD23  LEU   8          3HD2      LEU   8  -8.982  -2.725  -1.808
   71    H    VAL   9           H        VAL   9  -3.838  -1.657   0.605
   72    HA   VAL   9           HA       VAL   9  -3.268   0.104  -1.586
   73    HB   VAL   9           HB       VAL   9  -2.671   0.308   1.370
   74   HG11  VAL   9          1HG1      VAL   9  -2.266   2.261  -0.905
   75   HG12  VAL   9          2HG1      VAL   9  -1.065   1.696   0.256
   76   HG13  VAL   9          3HG1      VAL   9  -2.362   2.768   0.782
   77   HG21  VAL   9          1HG2      VAL   9  -4.800   1.464  -0.449
   78   HG22  VAL   9          2HG2      VAL   9  -4.520   2.029   1.198
   79   HG23  VAL   9          3HG2      VAL   9  -5.039   0.368   0.911
   80    H    GLY  10           H        GLY  10  -1.405  -2.054   0.445
   81    HA2  GLY  10          2HA       GLY  10   1.169  -1.083  -0.318
   82    HA3  GLY  10          1HA       GLY  10   0.829  -2.615   0.478
   83    H    GLY  11           H        GLY  11  -1.099  -3.379  -1.648
   84    HA2  GLY  11          2HA       GLY  11   0.548  -4.956  -3.243
   85    HA3  GLY  11          1HA       GLY  11  -1.120  -4.553  -3.626
   86    H    LEU  12           H        LEU  12  -1.083  -1.899  -4.155
   87    HA   LEU  12           HA       LEU  12  -0.105  -1.751  -6.769
   88    HB2  LEU  12          2HB       LEU  12  -0.709   0.563  -6.741
   89    HB3  LEU  12          1HB       LEU  12  -1.890  -0.294  -5.743
   90    HG   LEU  12           HG       LEU  12   0.054   0.334  -3.892
   91   HD11  LEU  12          1HD1      LEU  12   0.647   2.687  -4.237
   92   HD12  LEU  12          2HD1      LEU  12  -0.196   2.690  -5.785
   93   HD13  LEU  12          3HD1      LEU  12   1.256   1.714  -5.574
   94   HD21  LEU  12          1HD2      LEU  12  -2.405   0.629  -3.676
   95   HD22  LEU  12          2HD2      LEU  12  -2.306   2.063  -4.696
   96   HD23  LEU  12          3HD2      LEU  12  -1.521   2.049  -3.116
   97    H    ILE  13           H        ILE  13   1.475  -1.098  -3.734
   98    HA   ILE  13           HA       ILE  13   3.624   0.462  -4.798
   99    HB   ILE  13           HB       ILE  13   3.689  -1.212  -2.284
  100   HG12  ILE  13          2HG1      ILE  13   2.521   1.552  -2.757
  101   HG13  ILE  13          1HG1      ILE  13   1.638   0.107  -2.246
  102   HG21  ILE  13          1HG2      ILE  13   5.791  -0.099  -3.170
  103   HG22  ILE  13          2HG2      ILE  13   5.312   0.406  -1.549
  104   HG23  ILE  13          3HG2      ILE  13   4.981   1.449  -2.931
  105   HD11  ILE  13          1HD1      ILE  13   3.255   0.050  -0.238
  106   HD12  ILE  13          2HD1      ILE  13   2.019   1.308  -0.237
  107   HD13  ILE  13          3HD1      ILE  13   3.677   1.701  -0.690
  108    H    SER  14           H        SER  14   3.291  -2.970  -3.901
  109    HA   SER  14           HA       SER  14   5.869  -3.828  -4.487
  110    HB2  SER  14          2HB       SER  14   3.223  -5.258  -4.812
  111    HB3  SER  14          1HB       SER  14   4.794  -6.053  -4.970
  112    HG   SER  14           HG       SER  14   5.043  -4.792  -2.778
  113    H    ALA  15           H        ALA  15   3.144  -3.217  -6.635
  114    HA   ALA  15           HA       ALA  15   4.211  -4.360  -8.979
  115    HB1  ALA  15          1HB       ALA  15   2.361  -1.975  -8.757
  116    HB2  ALA  15          2HB       ALA  15   1.840  -3.659  -8.701
  117    HB3  ALA  15          3HB       ALA  15   2.574  -3.011 -10.168
  118    H    PHE  16           H        PHE  16   4.583  -1.176  -7.508
  119    HA   PHE  16           HA       PHE  16   5.931   0.044  -9.677
  120    HB2  PHE  16          2HB       PHE  16   4.842   1.125  -7.581
  121    HB3  PHE  16          1HB       PHE  16   6.392   0.805  -6.803
  122    HD1  PHE  16          1HD       PHE  16   4.767   2.531  -9.669
  123    HD2  PHE  16          2HD       PHE  16   8.325   2.121  -7.296
  124    HE1  PHE  16          1HE       PHE  16   5.728   4.541 -10.760
  125    HE2  PHE  16          2HE       PHE  16   9.285   4.130  -8.387
  126    HZ   PHE  16           HZ       PHE  16   7.986   5.340 -10.120
  127    H    LYS  17           H        LYS  17   7.017  -1.792  -6.867
  128    HA   LYS  17           HA       LYS  17   9.175  -2.332  -6.163
  129    HB2  LYS  17          2HB       LYS  17  10.240  -3.842  -7.832
  130    HB3  LYS  17          1HB       LYS  17   8.527  -4.182  -7.589
  131    HG2  LYS  17          2HG       LYS  17   7.928  -3.059  -9.627
  132    HG3  LYS  17          1HG       LYS  17   9.557  -2.409  -9.817
  133    HD2  LYS  17          2HD       LYS  17  10.470  -4.580 -10.252
  134    HD3  LYS  17          1HD       LYS  17   8.974  -5.377  -9.763
  135    HE2  LYS  17          2HE       LYS  17   9.085  -5.335 -12.196
  136    HE3  LYS  17          1HE       LYS  17   7.805  -4.246 -11.661
  137    HZ1  LYS  17          1HZ       LYS  17  10.367  -2.971 -11.826
  138    HZ2  LYS  17          2HZ       LYS  17   8.872  -2.489 -12.475
  139    HZ3  LYS  17          3HZ       LYS  17   9.853  -3.591 -13.318
  140    HN1  NH2  17          1H        LYS  17  11.458  -2.609  -8.147
  141    HN2  NH2  17          2H        LYS  17  12.028  -1.016  -8.361
  Start of MODEL    2
    1    H1   PHE   1          1HT       PHE   1  -8.526   5.723  15.244
    2    H2   PHE   1          2HT       PHE   1 -10.202   5.994  15.177
    3    H3   PHE   1          3HT       PHE   1  -9.191   6.603  13.956
    4    HA   PHE   1           HA       PHE   1  -9.229   3.712  14.456
    5    HB2  PHE   1          2HB       PHE   1 -11.116   3.485  12.878
    6    HB3  PHE   1          1HB       PHE   1 -11.603   4.365  14.327
    7    HD1  PHE   1          1HD       PHE   1 -11.474   6.953  14.243
    8    HD2  PHE   1          2HD       PHE   1 -11.425   4.449  10.752
    9    HE1  PHE   1          1HE       PHE   1 -12.159   8.885  12.847
   10    HE2  PHE   1          2HE       PHE   1 -12.110   6.381   9.357
   11    HZ   PHE   1           HZ       PHE   1 -12.477   8.599  10.404
   12    H    PHE   2           H        PHE   2  -7.344   5.808  13.516
   13    HA   PHE   2           HA       PHE   2  -7.175   5.376  10.633
   14    HB2  PHE   2          2HB       PHE   2  -6.656   7.598  11.473
   15    HB3  PHE   2          1HB       PHE   2  -5.426   6.936  12.551
   16    HD1  PHE   2          1HD       PHE   2  -3.209   6.950  11.818
   17    HD2  PHE   2          2HD       PHE   2  -6.377   6.863   8.917
   18    HE1  PHE   2          1HE       PHE   2  -1.539   7.089   9.990
   19    HE2  PHE   2          2HE       PHE   2  -4.706   7.002   7.090
   20    HZ   PHE   2           HZ       PHE   2  -2.288   7.115   7.626
   21    H    SER   3           H        SER   3  -5.310   4.458   9.620
   22    HA   SER   3           HA       SER   3  -3.393   2.996  11.237
   23    HB2  SER   3          2HB       SER   3  -5.218   1.458   9.379
   24    HB3  SER   3          1HB       SER   3  -3.945   0.800  10.414
   25    HG   SER   3           HG       SER   3  -6.111   0.655  11.287
   26    H    LEU   4           H        LEU   4  -1.845   1.774   9.805
   27    HA   LEU   4           HA       LEU   4  -0.861   3.499   7.786
   28    HB2  LEU   4          2HB       LEU   4  -0.147   0.700   8.645
   29    HB3  LEU   4          1HB       LEU   4   0.678   1.500   7.308
   30    HG   LEU   4           HG       LEU   4   0.396   2.956   9.924
   31   HD11  LEU   4          1HD1      LEU   4   1.261   0.763  10.577
   32   HD12  LEU   4          2HD1      LEU   4   2.556   1.957  10.654
   33   HD13  LEU   4          3HD1      LEU   4   2.472   0.834   9.297
   34   HD21  LEU   4          1HD2      LEU   4   2.503   2.865   7.737
   35   HD22  LEU   4          2HD2      LEU   4   2.591   3.878   9.177
   36   HD23  LEU   4          3HD2      LEU   4   1.318   4.147   7.988
   37    H    ILE   5           H        ILE   5  -0.455   2.891   5.527
   38    HA   ILE   5           HA       ILE   5  -2.746   2.310   4.116
   39    HB   ILE   5           HB       ILE   5  -1.458   3.097   2.531
   40   HG12  ILE   5          2HG1      ILE   5   0.244   0.607   2.872
   41   HG13  ILE   5          1HG1      ILE   5  -1.139   0.775   1.781
   42   HG21  ILE   5          1HG2      ILE   5  -0.083   4.038   4.324
   43   HG22  ILE   5          2HG2      ILE   5   0.923   3.612   2.943
   44   HG23  ILE   5          3HG2      ILE   5   0.887   2.566   4.362
   45   HD11  ILE   5          1HD1      ILE   5   0.185   2.798   0.803
   46   HD12  ILE   5          2HD1      ILE   5   0.697   1.169   0.368
   47   HD13  ILE   5          3HD1      ILE   5   1.576   2.067   1.602
   48    HA   PRO   6           HA       PRO   6  -3.122  -1.996   4.199
   49    HB2  PRO   6          2HB       PRO   6  -5.021  -2.292   2.367
   50    HB3  PRO   6          1HB       PRO   6  -5.346  -1.364   3.854
   51    HG2  PRO   6          2HG       PRO   6  -4.597  -0.388   1.155
   52    HG3  PRO   6          1HG       PRO   6  -5.894   0.193   2.211
   53    HD2  PRO   6          2HD       PRO   6  -3.429   1.406   2.014
   54    HD3  PRO   6          1HD       PRO   6  -4.421   1.470   3.487
   55    H    SER   7           H        SER   7  -2.820  -3.886   2.849
   56    HA   SER   7           HA       SER   7  -0.583  -3.781   1.189
   57    HB2  SER   7          2HB       SER   7  -1.480  -5.865   2.232
   58    HB3  SER   7          1HB       SER   7  -2.832  -5.816   1.095
   59    HG   SER   7           HG       SER   7  -0.661  -5.527  -0.337
   60    H    LEU   8           H        LEU   8  -3.720  -2.643   0.682
   61    HA   LEU   8           HA       LEU   8  -4.065  -3.229  -2.088
   62    HB2  LEU   8          2HB       LEU   8  -5.688  -2.195  -0.212
   63    HB3  LEU   8          1HB       LEU   8  -5.184  -0.692  -0.998
   64    HG   LEU   8           HG       LEU   8  -6.377  -3.105  -2.400
   65   HD11  LEU   8          1HD1      LEU   8  -8.344  -1.747  -2.692
   66   HD12  LEU   8          2HD1      LEU   8  -7.534  -0.332  -2.022
   67   HD13  LEU   8          3HD1      LEU   8  -7.931  -1.697  -0.978
   68   HD21  LEU   8          1HD2      LEU   8  -4.871  -2.033  -3.918
   69   HD22  LEU   8          2HD2      LEU   8  -5.356  -0.427  -3.374
   70   HD23  LEU   8          3HD2      LEU   8  -6.471  -1.411  -4.320
   71    H    VAL   9           H        VAL   9  -3.080  -0.171  -0.520
   72    HA   VAL   9           HA       VAL   9  -2.241   0.981  -3.007
   73    HB   VAL   9           HB       VAL   9  -1.714   1.840  -0.154
   74   HG11  VAL   9          1HG1      VAL   9  -1.329   4.080  -1.333
   75   HG12  VAL   9          2HG1      VAL   9  -1.201   3.155  -2.828
   76   HG13  VAL   9          3HG1      VAL   9  -0.053   2.877  -1.519
   77   HG21  VAL   9          1HG2      VAL   9  -4.117   1.745  -0.951
   78   HG22  VAL   9          2HG2      VAL   9  -3.681   2.922  -2.190
   79   HG23  VAL   9          3HG2      VAL   9  -3.564   3.353  -0.484
   80    H    GLY  10           H        GLY  10  -0.677  -0.764  -0.401
   81    HA2  GLY  10          2HA       GLY  10   2.001  -0.194  -1.250
   82    HA3  GLY  10          1HA       GLY  10   1.518  -1.396  -0.062
   83    H    GLY  11           H        GLY  11  -0.390  -2.643  -1.951
   84    HA2  GLY  11          2HA       GLY  11   1.217  -4.691  -2.963
   85    HA3  GLY  11          1HA       GLY  11  -0.432  -4.360  -3.481
   86    H    LEU  12           H        LEU  12  -0.206  -1.899  -4.676
   87    HA   LEU  12           HA       LEU  12   0.668  -2.510  -7.243
   88    HB2  LEU  12          2HB       LEU  12   0.197  -0.284  -7.820
   89    HB3  LEU  12          1HB       LEU  12  -0.858  -0.590  -6.435
   90    HG   LEU  12           HG       LEU  12   1.324   0.308  -5.116
   91   HD11  LEU  12          1HD1      LEU  12   1.358   2.186  -7.446
   92   HD12  LEU  12          2HD1      LEU  12   2.278   0.691  -7.590
   93   HD13  LEU  12          3HD1      LEU  12   2.630   1.818  -6.283
   94   HD21  LEU  12          1HD2      LEU  12   0.204   2.532  -5.091
   95   HD22  LEU  12          2HD2      LEU  12  -0.941   1.207  -4.890
   96   HD23  LEU  12          3HD2      LEU  12  -0.798   2.018  -6.448
   97    H    ILE  13           H        ILE  13   2.472  -1.346  -4.506
   98    HA   ILE  13           HA       ILE  13   4.742  -0.398  -5.975
   99    HB   ILE  13           HB       ILE  13   4.737  -1.379  -3.119
  100   HG12  ILE  13          2HG1      ILE  13   3.887   1.313  -4.240
  101   HG13  ILE  13          1HG1      ILE  13   2.852   0.156  -3.389
  102   HG21  ILE  13          1HG2      ILE  13   6.572   0.148  -2.854
  103   HG22  ILE  13          2HG2      ILE  13   6.285   0.863  -4.440
  104   HG23  ILE  13          3HG2      ILE  13   6.900  -0.785  -4.314
  105   HD11  ILE  13          1HD1      ILE  13   5.179   1.732  -2.267
  106   HD12  ILE  13          2HD1      ILE  13   4.463   0.358  -1.423
  107   HD13  ILE  13          3HD1      ILE  13   3.491   1.790  -1.761
  108    H    SER  14           H        SER  14   4.086  -3.377  -4.132
  109    HA   SER  14           HA       SER  14   6.531  -4.656  -4.736
  110    HB2  SER  14          2HB       SER  14   5.520  -6.643  -3.873
  111    HB3  SER  14          1HB       SER  14   4.875  -5.297  -2.927
  112    HG   SER  14           HG       SER  14   3.587  -7.067  -4.501
  113    H    ALA  15           H        ALA  15   3.360  -4.715  -6.325
  114    HA   ALA  15           HA       ALA  15   3.869  -6.706  -8.223
  115    HB1  ALA  15          1HB       ALA  15   2.226  -4.232  -8.765
  116    HB2  ALA  15          2HB       ALA  15   1.658  -5.538  -7.724
  117    HB3  ALA  15          3HB       ALA  15   2.003  -5.853  -9.424
  118    H    PHE  16           H        PHE  16   4.312  -3.176  -8.498
  119    HA   PHE  16           HA       PHE  16   5.393  -3.209 -11.102
  120    HB2  PHE  16          2HB       PHE  16   4.522  -1.179  -9.921
  121    HB3  PHE  16          1HB       PHE  16   5.970  -1.200  -8.914
  122    HD1  PHE  16          1HD       PHE  16   8.088  -0.455  -9.751
  123    HD2  PHE  16          2HD       PHE  16   4.729  -0.860 -12.398
  124    HE1  PHE  16          1HE       PHE  16   9.342   0.742 -11.526
  125    HE2  PHE  16          2HE       PHE  16   5.983   0.336 -14.173
  126    HZ   PHE  16           HZ       PHE  16   8.290   1.137 -13.736
  127    H    LYS  17           H        LYS  17   6.772  -3.804  -7.961
  128    HA   LYS  17           HA       LYS  17   8.865  -4.440  -7.273
  129    HB2  LYS  17          2HB       LYS  17   8.526  -6.335  -8.703
  130    HB3  LYS  17          1HB       LYS  17   8.910  -5.390 -10.140
  131    HG2  LYS  17          2HG       LYS  17  11.209  -5.202  -9.525
  132    HG3  LYS  17          1HG       LYS  17  10.890  -5.778  -7.888
  133    HD2  LYS  17          2HD       LYS  17  10.204  -7.982  -8.832
  134    HD3  LYS  17          1HD       LYS  17  10.640  -7.399 -10.439
  135    HE2  LYS  17          2HE       LYS  17  12.959  -7.030  -9.678
  136    HE3  LYS  17          1HE       LYS  17  12.525  -7.618  -8.072
  137    HZ1  LYS  17          1HZ       LYS  17  11.944  -9.304 -10.402
  138    HZ2  LYS  17          2HZ       LYS  17  12.312  -9.755  -8.806
  139    HZ3  LYS  17          3HZ       LYS  17  13.544  -9.217  -9.844
  140    HN1  NH2  17          1H        LYS  17  11.154  -3.776  -7.336
  141    HN2  NH2  17          2H        LYS  17  11.626  -2.422  -8.261
  Start of MODEL    3
    1    H1   PHE   1          1HT       PHE   1  -2.483  -3.007  10.844
    2    H2   PHE   1          2HT       PHE   1  -2.189  -3.014   9.171
    3    H3   PHE   1          3HT       PHE   1  -3.640  -2.373   9.779
    4    HA   PHE   1           HA       PHE   1  -1.040  -1.235  10.580
    5    HB2  PHE   1          2HB       PHE   1  -1.594   0.483   8.712
    6    HB3  PHE   1          1HB       PHE   1  -0.858  -1.047   8.236
    7    HD1  PHE   1          1HD       PHE   1  -1.963  -2.512   6.747
    8    HD2  PHE   1          2HD       PHE   1  -4.151   0.670   8.626
    9    HE1  PHE   1          1HE       PHE   1  -3.920  -3.009   5.308
   10    HE2  PHE   1          2HE       PHE   1  -6.109   0.173   7.188
   11    HZ   PHE   1           HZ       PHE   1  -5.994  -1.666   5.528
   12    H    PHE   2           H        PHE   2  -1.818   1.379  10.280
   13    HA   PHE   2           HA       PHE   2  -4.328   1.631  11.821
   14    HB2  PHE   2          2HB       PHE   2  -2.533   1.749  13.445
   15    HB3  PHE   2          1HB       PHE   2  -1.666   2.926  12.457
   16    HD1  PHE   2          1HD       PHE   2  -1.902   5.175  13.026
   17    HD2  PHE   2          2HD       PHE   2  -5.093   2.441  13.924
   18    HE1  PHE   2          1HE       PHE   2  -3.172   7.011  14.105
   19    HE2  PHE   2          2HE       PHE   2  -6.362   4.278  15.003
   20    HZ   PHE   2           HZ       PHE   2  -5.402   6.563  15.093
   21    H    SER   3           H        SER   3  -5.596   2.653  10.377
   22    HA   SER   3           HA       SER   3  -6.363   4.252   8.912
   23    HB2  SER   3          2HB       SER   3  -5.924   5.676  10.906
   24    HB3  SER   3          1HB       SER   3  -4.298   5.988  10.289
   25    HG   SER   3           HG       SER   3  -6.710   6.504   8.874
   26    H    LEU   4           H        LEU   4  -5.003   6.408   7.715
   27    HA   LEU   4           HA       LEU   4  -3.735   6.901   5.865
   28    HB2  LEU   4          2HB       LEU   4  -1.919   4.640   6.707
   29    HB3  LEU   4          1HB       LEU   4  -1.500   6.084   5.785
   30    HG   LEU   4           HG       LEU   4  -2.440   6.064   8.670
   31   HD11  LEU   4          1HD1      LEU   4  -0.103   6.759   9.150
   32   HD12  LEU   4          2HD1      LEU   4   0.297   6.532   7.448
   33   HD13  LEU   4          3HD1      LEU   4  -0.177   5.149   8.435
   34   HD21  LEU   4          1HD2      LEU   4  -1.663   8.243   6.726
   35   HD22  LEU   4          2HD2      LEU   4  -1.542   8.485   8.468
   36   HD23  LEU   4          3HD2      LEU   4  -3.107   8.137   7.734
   37    H    ILE   5           H        ILE   5  -2.451   5.543   3.974
   38    HA   ILE   5           HA       ILE   5  -4.417   4.345   2.460
   39    HB   ILE   5           HB       ILE   5  -2.850   4.726   0.984
   40   HG12  ILE   5          2HG1      ILE   5  -1.264   2.493   2.298
   41   HG13  ILE   5          1HG1      ILE   5  -2.509   2.267   1.061
   42   HG21  ILE   5          1HG2      ILE   5  -0.912   4.818   3.302
   43   HG22  ILE   5          2HG2      ILE   5  -1.733   6.189   2.556
   44   HG23  ILE   5          3HG2      ILE   5  -0.507   5.301   1.656
   45   HD11  ILE   5          1HD1      ILE   5  -1.048   3.953  -0.326
   46   HD12  ILE   5          2HD1      ILE   5  -0.555   2.264  -0.221
   47   HD13  ILE   5          3HD1      ILE   5   0.230   3.475   0.791
   48    HA   PRO   6           HA       PRO   6  -4.744   0.314   3.976
   49    HB2  PRO   6          2HB       PRO   6  -6.383  -0.672   2.135
   50    HB3  PRO   6          1HB       PRO   6  -6.910   0.672   3.180
   51    HG2  PRO   6          2HG       PRO   6  -5.858   0.739   0.410
   52    HG3  PRO   6          1HG       PRO   6  -7.262   1.589   1.076
   53    HD2  PRO   6          2HD       PRO   6  -4.764   2.733   0.739
   54    HD3  PRO   6          1HD       PRO   6  -5.938   3.291   1.949
   55    H    SER   7           H        SER   7  -4.244  -1.897   3.381
   56    HA   SER   7           HA       SER   7  -1.808  -2.218   2.062
   57    HB2  SER   7          2HB       SER   7  -2.505  -4.665   1.929
   58    HB3  SER   7          1HB       SER   7  -2.536  -3.952   3.546
   59    HG   SER   7           HG       SER   7  -4.873  -3.447   2.495
   60    H    LEU   8           H        LEU   8  -4.867  -1.486   0.842
   61    HA   LEU   8           HA       LEU   8  -4.851  -2.959  -1.598
   62    HB2  LEU   8          2HB       LEU   8  -6.684  -1.397  -0.345
   63    HB3  LEU   8          1HB       LEU   8  -6.134  -0.285  -1.605
   64    HG   LEU   8           HG       LEU   8  -6.438  -2.365  -3.189
   65   HD11  LEU   8          1HD1      LEU   8  -8.282  -3.840  -2.445
   66   HD12  LEU   8          2HD1      LEU   8  -8.280  -3.042  -0.874
   67   HD13  LEU   8          3HD1      LEU   8  -6.882  -3.985  -1.383
   68   HD21  LEU   8          1HD2      LEU   8  -7.761  -0.287  -3.315
   69   HD22  LEU   8          2HD2      LEU   8  -8.799  -0.863  -2.011
   70   HD23  LEU   8          3HD2      LEU   8  -8.793  -1.694  -3.565
   71    H    VAL   9           H        VAL   9  -4.092   0.487  -1.021
   72    HA   VAL   9           HA       VAL   9  -2.975   0.818  -3.641
   73    HB   VAL   9           HB       VAL   9  -2.712   2.573  -1.190
   74   HG11  VAL   9          1HG1      VAL   9  -2.331   4.333  -2.987
   75   HG12  VAL   9          2HG1      VAL   9  -2.146   3.005  -4.132
   76   HG13  VAL   9          3HG1      VAL   9  -1.020   3.170  -2.785
   77   HG21  VAL   9          1HG2      VAL   9  -4.531   3.875  -2.364
   78   HG22  VAL   9          2HG2      VAL   9  -5.046   2.299  -1.763
   79   HG23  VAL   9          3HG2      VAL   9  -4.700   2.518  -3.479
   80    H    GLY  10           H        GLY  10  -1.707   0.064  -0.459
   81    HA2  GLY  10          2HA       GLY  10   1.042   0.481  -1.103
   82    HA3  GLY  10          1HA       GLY  10   0.423  -0.402   0.288
   83    H    GLY  11           H        GLY  11  -1.197  -2.175  -1.447
   84    HA2  GLY  11          2HA       GLY  11   0.535  -4.346  -1.670
   85    HA3  GLY  11          1HA       GLY  11  -1.012  -4.213  -2.497
   86    H    LEU  12           H        LEU  12  -0.447  -1.985  -4.140
   87    HA   LEU  12           HA       LEU  12   0.671  -3.193  -6.382
   88    HB2  LEU  12          2HB       LEU  12   0.481  -1.118  -7.459
   89    HB3  LEU  12          1HB       LEU  12  -0.744  -1.035  -6.189
   90    HG   LEU  12           HG       LEU  12   1.209   0.007  -4.759
   91   HD11  LEU  12          1HD1      LEU  12   2.518  -0.317  -7.268
   92   HD12  LEU  12          2HD1      LEU  12   3.128   0.497  -5.831
   93   HD13  LEU  12          3HD1      LEU  12   2.250   1.412  -7.055
   94   HD21  LEU  12          1HD2      LEU  12   0.505   2.238  -5.482
   95   HD22  LEU  12          2HD2      LEU  12  -0.886   1.155  -5.479
   96   HD23  LEU  12          3HD2      LEU  12  -0.102   1.579  -7.000
   97    H    ILE  13           H        ILE  13   2.226  -1.587  -3.716
   98    HA   ILE  13           HA       ILE  13   4.699  -0.952  -4.891
   99    HB   ILE  13           HB       ILE  13   4.201  -1.862  -2.047
  100   HG12  ILE  13          2HG1      ILE  13   4.193   0.955  -3.175
  101   HG13  ILE  13          1HG1      ILE  13   2.719   0.022  -2.872
  102   HG21  ILE  13          1HG2      ILE  13   6.564  -1.791  -2.571
  103   HG22  ILE  13          2HG2      ILE  13   6.177  -0.354  -1.625
  104   HG23  ILE  13          3HG2      ILE  13   6.387  -0.231  -3.371
  105   HD11  ILE  13          1HD1      ILE  13   4.819   0.593  -0.759
  106   HD12  ILE  13          2HD1      ILE  13   3.231  -0.134  -0.512
  107   HD13  ILE  13          3HD1      ILE  13   3.361   1.561  -0.981
  108    H    SER  14           H        SER  14   3.499  -3.953  -3.451
  109    HA   SER  14           HA       SER  14   5.874  -5.423  -3.421
  110    HB2  SER  14          2HB       SER  14   4.518  -7.363  -3.251
  111    HB3  SER  14          1HB       SER  14   3.589  -6.073  -2.478
  112    HG   SER  14           HG       SER  14   2.256  -7.165  -3.905
  113    H    ALA  15           H        ALA  15   3.378  -5.307  -5.972
  114    HA   ALA  15           HA       ALA  15   4.714  -6.926  -7.831
  115    HB1  ALA  15          1HB       ALA  15   2.298  -6.101  -7.902
  116    HB2  ALA  15          2HB       ALA  15   3.163  -6.119  -9.438
  117    HB3  ALA  15          3HB       ALA  15   2.939  -4.601  -8.571
  118    H    PHE  16           H        PHE  16   4.719  -3.386  -7.453
  119    HA   PHE  16           HA       PHE  16   6.438  -2.833  -9.616
  120    HB2  PHE  16          2HB       PHE  16   4.964  -1.263  -8.075
  121    HB3  PHE  16          1HB       PHE  16   6.466  -1.111  -7.167
  122    HD1  PHE  16          1HD       PHE  16   4.607   0.131  -9.922
  123    HD2  PHE  16          2HD       PHE  16   8.625  -0.632  -8.609
  124    HE1  PHE  16          1HE       PHE  16   5.462   1.744 -11.601
  125    HE2  PHE  16          2HE       PHE  16   9.480   0.981 -10.288
  126    HZ   PHE  16           HZ       PHE  16   7.898   2.168 -11.783
  127    H    LYS  17           H        LYS  17   7.051  -3.595  -6.225
  128    HA   LYS  17           HA       LYS  17   9.793  -2.998  -6.140
  129    HB2  LYS  17          2HB       LYS  17   8.352  -3.527  -4.161
  130    HB3  LYS  17          1HB       LYS  17   8.383  -5.222  -4.650
  131    HG2  LYS  17          2HG       LYS  17  10.772  -5.341  -4.375
  132    HG3  LYS  17          1HG       LYS  17  10.890  -3.596  -4.155
  133    HD2  LYS  17          2HD       LYS  17  10.992  -4.404  -1.952
  134    HD3  LYS  17          1HD       LYS  17   9.292  -3.973  -2.128
  135    HE2  LYS  17          2HE       LYS  17   9.554  -6.206  -1.092
  136    HE3  LYS  17          1HE       LYS  17   8.738  -6.313  -2.650
  137    HZ1  LYS  17          1HZ       LYS  17  11.468  -6.465  -3.141
  138    HZ2  LYS  17          2HZ       LYS  17  10.313  -7.700  -3.305
  139    HZ3  LYS  17          3HZ       LYS  17  11.155  -7.511  -1.843
  140    HN1  NH2  17          1H        LYS  17  11.655  -4.497  -6.291
  141    HN2  NH2  17          2H        LYS  17  11.567  -5.858  -7.317
  Start of MODEL    4
    1    H1   PHE   1          1HT       PHE   1 -11.888   6.246  12.668
    2    H2   PHE   1          2HT       PHE   1 -11.154   5.401  11.389
    3    H3   PHE   1          3HT       PHE   1 -10.928   7.078  11.544
    4    HA   PHE   1           HA       PHE   1  -9.327   6.880  13.075
    5    HB2  PHE   1          2HB       PHE   1  -9.445   5.374  14.944
    6    HB3  PHE   1          1HB       PHE   1 -11.082   5.967  14.666
    7    HD1  PHE   1          1HD       PHE   1 -12.530   4.525  12.979
    8    HD2  PHE   1          2HD       PHE   1  -9.104   3.066  15.123
    9    HE1  PHE   1          1HE       PHE   1 -13.323   2.195  12.663
   10    HE2  PHE   1          2HE       PHE   1  -9.897   0.739  14.806
   11    HZ   PHE   1           HZ       PHE   1 -12.005   0.303  13.577
   12    H    PHE   2           H        PHE   2  -9.718   5.428  10.429
   13    HA   PHE   2           HA       PHE   2  -8.582   2.977  10.200
   14    HB2  PHE   2          2HB       PHE   2  -7.505   5.100   8.392
   15    HB3  PHE   2          1HB       PHE   2  -8.149   3.508   8.000
   16    HD1  PHE   2          1HD       PHE   2 -10.551   3.121   7.798
   17    HD2  PHE   2          2HD       PHE   2  -8.996   7.004   8.779
   18    HE1  PHE   2          1HE       PHE   2 -12.765   4.129   7.317
   19    HE2  PHE   2          2HE       PHE   2 -11.211   8.012   8.298
   20    HZ   PHE   2           HZ       PHE   2 -13.095   6.574   7.567
   21    H    SER   3           H        SER   3  -6.714   2.039  10.728
   22    HA   SER   3           HA       SER   3  -4.641   3.565  12.027
   23    HB2  SER   3          2HB       SER   3  -4.964   0.640  11.349
   24    HB3  SER   3          1HB       SER   3  -3.496   1.283  12.095
   25    HG   SER   3           HG       SER   3  -6.093   1.046  13.109
   26    H    LEU   4           H        LEU   4  -2.305   2.393  11.273
   27    HA   LEU   4           HA       LEU   4  -1.351   3.880   9.190
   28    HB2  LEU   4          2HB       LEU   4  -0.509   1.135  10.126
   29    HB3  LEU   4          1HB       LEU   4   0.395   2.046   8.919
   30    HG   LEU   4           HG       LEU   4  -0.333   3.340  11.541
   31   HD11  LEU   4          1HD1      LEU   4   0.734   1.297  12.249
   32   HD12  LEU   4          2HD1      LEU   4   1.933   2.585  12.366
   33   HD13  LEU   4          3HD1      LEU   4   1.980   1.457  11.010
   34   HD21  LEU   4          1HD2      LEU   4   1.880   3.665   9.489
   35   HD22  LEU   4          2HD2      LEU   4   1.876   4.494  11.046
   36   HD23  LEU   4          3HD2      LEU   4   0.599   4.815   9.875
   37    H    ILE   5           H        ILE   5  -0.935   3.515   6.971
   38    HA   ILE   5           HA       ILE   5  -3.016   2.509   5.476
   39    HB   ILE   5           HB       ILE   5  -1.918   3.708   4.017
   40   HG12  ILE   5          2HG1      ILE   5  -1.204   1.456   3.137
   41   HG13  ILE   5          1HG1      ILE   5  -0.101   2.769   2.723
   42   HG21  ILE   5          1HG2      ILE   5   0.441   4.474   4.428
   43   HG22  ILE   5          2HG2      ILE   5   0.463   3.432   5.850
   44   HG23  ILE   5          3HG2      ILE   5  -0.671   4.781   5.762
   45   HD11  ILE   5          1HD1      ILE   5   0.704   1.676   5.260
   46   HD12  ILE   5          2HD1      ILE   5   1.592   1.701   3.739
   47   HD13  ILE   5          3HD1      ILE   5   0.512   0.358   4.105
   48    HA   PRO   6           HA       PRO   6  -2.478  -1.765   5.361
   49    HB2  PRO   6          2HB       PRO   6  -4.214  -2.359   3.433
   50    HB3  PRO   6          1HB       PRO   6  -4.767  -1.619   4.958
   51    HG2  PRO   6          2HG       PRO   6  -4.201  -0.344   2.344
   52    HG3  PRO   6          1HG       PRO   6  -5.603  -0.112   3.398
   53    HD2  PRO   6          2HD       PRO   6  -3.447   1.599   3.316
   54    HD3  PRO   6          1HD       PRO   6  -4.452   1.379   4.764
   55    H    SER   7           H        SER   7  -1.781  -3.499   3.950
   56    HA   SER   7           HA       SER   7   0.478  -2.918   2.442
   57    HB2  SER   7          2HB       SER   7   0.218  -5.221   1.523
   58    HB3  SER   7          1HB       SER   7   0.038  -5.166   3.280
   59    HG   SER   7           HG       SER   7  -1.605  -6.366   2.031
   60    H    LEU   8           H        LEU   8  -2.768  -2.296   1.734
   61    HA   LEU   8           HA       LEU   8  -3.017  -2.848  -0.991
   62    HB2  LEU   8          2HB       LEU   8  -4.716  -1.790   0.678
   63    HB3  LEU   8          1HB       LEU   8  -4.028  -0.252   0.134
   64    HG   LEU   8           HG       LEU   8  -4.416  -1.316  -2.274
   65   HD11  LEU   8          1HD1      LEU   8  -6.471  -2.684  -2.315
   66   HD12  LEU   8          2HD1      LEU   8  -6.509  -2.684  -0.553
   67   HD13  LEU   8          3HD1      LEU   8  -5.195  -3.494  -1.406
   68   HD21  LEU   8          1HD2      LEU   8  -6.651  -0.183  -0.559
   69   HD22  LEU   8          2HD2      LEU   8  -6.628  -0.207  -2.322
   70   HD23  LEU   8          3HD2      LEU   8  -5.450   0.762  -1.438
   71    H    VAL   9           H        VAL   9  -1.419  -0.106   0.580
   72    HA   VAL   9           HA       VAL   9  -0.851   1.267  -1.871
   73    HB   VAL   9           HB       VAL   9   0.384   1.525   0.878
   74   HG11  VAL   9          1HG1      VAL   9   0.644   3.165  -1.651
   75   HG12  VAL   9          2HG1      VAL   9   1.935   2.447  -0.689
   76   HG13  VAL   9          3HG1      VAL   9   1.023   3.817  -0.056
   77   HG21  VAL   9          1HG2      VAL   9  -1.069   3.653   0.803
   78   HG22  VAL   9          2HG2      VAL   9  -1.918   2.123   1.015
   79   HG23  VAL   9          3HG2      VAL   9  -1.889   2.903  -0.566
   80    H    GLY  10           H        GLY  10   0.877  -1.044   0.152
   81    HA2  GLY  10          2HA       GLY  10   3.358  -0.829  -1.256
   82    HA3  GLY  10          1HA       GLY  10   2.923  -2.078  -0.097
   83    H    GLY  11           H        GLY  11   0.455  -2.734  -1.610
   84    HA2  GLY  11          2HA       GLY  11   1.371  -4.897  -3.101
   85    HA3  GLY  11          1HA       GLY  11  -0.235  -4.194  -3.247
   86    H    LEU  12           H        LEU  12   0.277  -1.708  -4.291
   87    HA   LEU  12           HA       LEU  12   0.516  -2.187  -7.019
   88    HB2  LEU  12          2HB       LEU  12   0.580   0.183  -7.320
   89    HB3  LEU  12          1HB       LEU  12  -0.445  -0.131  -5.913
   90    HG   LEU  12           HG       LEU  12   2.024   0.087  -4.728
   91   HD11  LEU  12          1HD1      LEU  12   2.003   2.316  -6.759
   92   HD12  LEU  12          2HD1      LEU  12   2.832   0.800  -7.103
   93   HD13  LEU  12          3HD1      LEU  12   3.324   1.778  -5.722
   94   HD21  LEU  12          1HD2      LEU  12  -0.098   1.208  -4.062
   95   HD22  LEU  12          2HD2      LEU  12   0.137   2.381  -5.358
   96   HD23  LEU  12          3HD2      LEU  12   1.276   2.311  -4.014
   97    H    ILE  13           H        ILE  13   3.010  -1.677  -4.636
   98    HA   ILE  13           HA       ILE  13   5.112  -0.958  -6.404
   99    HB   ILE  13           HB       ILE  13   5.411  -2.467  -3.803
  100   HG12  ILE  13          2HG1      ILE  13   5.086   0.518  -4.269
  101   HG13  ILE  13          1HG1      ILE  13   3.895  -0.537  -3.495
  102   HG21  ILE  13          1HG2      ILE  13   7.570  -1.447  -3.722
  103   HG22  ILE  13          2HG2      ILE  13   7.177  -0.346  -5.042
  104   HG23  ILE  13          3HG2      ILE  13   7.396  -2.066  -5.364
  105   HD11  ILE  13          1HD1      ILE  13   5.163   0.571  -1.751
  106   HD12  ILE  13          2HD1      ILE  13   6.688   0.095  -2.498
  107   HD13  ILE  13          3HD1      ILE  13   5.638  -1.127  -1.780
  108    H    SER  14           H        SER  14   3.915  -4.066  -5.204
  109    HA   SER  14           HA       SER  14   5.947  -5.696  -6.283
  110    HB2  SER  14          2HB       SER  14   4.309  -6.486  -4.612
  111    HB3  SER  14          1HB       SER  14   3.028  -6.369  -5.825
  112    HG   SER  14           HG       SER  14   5.389  -7.940  -6.056
  113    H    ALA  15           H        ALA  15   2.812  -4.667  -7.614
  114    HA   ALA  15           HA       ALA  15   2.964  -6.102 -10.030
  115    HB1  ALA  15          1HB       ALA  15   0.903  -5.016  -9.173
  116    HB2  ALA  15          2HB       ALA  15   1.253  -4.575 -10.845
  117    HB3  ALA  15          3HB       ALA  15   1.607  -3.442  -9.541
  118    H    PHE  16           H        PHE  16   4.101  -2.869  -9.141
  119    HA   PHE  16           HA       PHE  16   4.917  -2.049 -11.711
  120    HB2  PHE  16          2HB       PHE  16   4.681  -0.452  -9.893
  121    HB3  PHE  16          1HB       PHE  16   5.961  -1.257  -8.983
  122    HD1  PHE  16          1HD       PHE  16   8.088  -0.312  -9.107
  123    HD2  PHE  16          2HD       PHE  16   5.405   0.128 -12.434
  124    HE1  PHE  16          1HE       PHE  16   9.784   1.052 -10.295
  125    HE2  PHE  16          2HE       PHE  16   7.102   1.492 -13.621
  126    HZ   PHE  16           HZ       PHE  16   9.291   1.955 -12.551
  127    H    LYS  17           H        LYS  17   6.447  -4.029  -9.259
  128    HA   LYS  17           HA       LYS  17   8.281  -5.159 -11.095
  129    HB2  LYS  17          2HB       LYS  17  10.361  -4.259 -10.316
  130    HB3  LYS  17          1HB       LYS  17   9.324  -2.891 -10.722
  131    HG2  LYS  17          2HG       LYS  17   8.619  -2.898  -8.252
  132    HG3  LYS  17          1HG       LYS  17   9.991  -3.971  -7.979
  133    HD2  LYS  17          2HD       LYS  17  10.210  -1.263  -9.323
  134    HD3  LYS  17          1HD       LYS  17  10.512  -1.534  -7.608
  135    HE2  LYS  17          2HE       LYS  17  12.030  -2.707  -9.951
  136    HE3  LYS  17          1HE       LYS  17  12.646  -1.619  -8.709
  137    HZ1  LYS  17          1HZ       LYS  17  13.356  -3.639  -7.941
  138    HZ2  LYS  17          2HZ       LYS  17  11.996  -4.477  -8.521
  139    HZ3  LYS  17          3HZ       LYS  17  11.872  -3.510  -7.129
  140    HN1  NH2  17          1H        LYS  17   9.317  -7.025 -10.160
  141    HN2  NH2  17          2H        LYS  17   8.985  -7.531  -8.566
  Start of MODEL    5
    1    H1   PHE   1          1HT       PHE   1  -5.172  -2.484   9.107
    2    H2   PHE   1          2HT       PHE   1  -4.099  -3.577   9.843
    3    H3   PHE   1          3HT       PHE   1  -3.503  -2.348   8.832
    4    HA   PHE   1           HA       PHE   1  -4.052  -2.274  11.613
    5    HB2  PHE   1          2HB       PHE   1  -3.042   0.014   9.943
    6    HB3  PHE   1          1HB       PHE   1  -2.523  -0.503  11.548
    7    HD1  PHE   1          1HD       PHE   1  -1.980  -3.306  11.340
    8    HD2  PHE   1          2HD       PHE   1  -1.277  -0.226   8.428
    9    HE1  PHE   1          1HE       PHE   1  -0.185  -4.679  10.321
   10    HE2  PHE   1          2HE       PHE   1   0.519  -1.600   7.409
   11    HZ   PHE   1           HZ       PHE   1   1.064  -3.827   8.356
   12    H    PHE   2           H        PHE   2  -4.202   0.777  11.321
   13    HA   PHE   2           HA       PHE   2  -6.886   1.285  10.391
   14    HB2  PHE   2          2HB       PHE   2  -7.332   0.212  12.577
   15    HB3  PHE   2          1HB       PHE   2  -6.329   1.431  13.363
   16    HD1  PHE   2          1HD       PHE   2  -7.337   3.393  14.145
   17    HD2  PHE   2          2HD       PHE   2  -9.233   1.158  11.004
   18    HE1  PHE   2          1HE       PHE   2  -9.272   4.941  14.211
   19    HE2  PHE   2          2HE       PHE   2 -11.168   2.707  11.071
   20    HZ   PHE   2           HZ       PHE   2 -11.188   4.598  12.674
   21    H    SER   3           H        SER   3  -4.445   2.388   9.666
   22    HA   SER   3           HA       SER   3  -4.963   5.173  10.089
   23    HB2  SER   3          2HB       SER   3  -2.278   4.292  11.116
   24    HB3  SER   3          1HB       SER   3  -3.128   5.818  11.385
   25    HG   SER   3           HG       SER   3  -3.883   4.913  13.115
   26    H    LEU   4           H        LEU   4  -3.483   6.540   8.856
   27    HA   LEU   4           HA       LEU   4  -2.481   7.033   6.842
   28    HB2  LEU   4          2HB       LEU   4  -0.843   4.582   7.530
   29    HB3  LEU   4          1HB       LEU   4  -0.374   5.877   6.429
   30    HG   LEU   4           HG       LEU   4  -1.064   6.392   9.330
   31   HD11  LEU   4          1HD1      LEU   4   0.798   4.913   9.457
   32   HD12  LEU   4          2HD1      LEU   4   1.482   6.533   9.585
   33   HD13  LEU   4          3HD1      LEU   4   1.577   5.653   8.059
   34   HD21  LEU   4          1HD2      LEU   4   0.272   7.941   7.102
   35   HD22  LEU   4          2HD2      LEU   4   0.495   8.385   8.793
   36   HD23  LEU   4          3HD2      LEU   4  -1.117   8.411   8.081
   37    H    ILE   5           H        ILE   5  -1.739   5.988   4.660
   38    HA   ILE   5           HA       ILE   5  -3.931   4.858   3.433
   39    HB   ILE   5           HB       ILE   5  -2.729   5.524   1.733
   40   HG12  ILE   5          2HG1      ILE   5  -2.242   3.068   1.468
   41   HG13  ILE   5          1HG1      ILE   5  -1.010   4.117   0.765
   42   HG21  ILE   5          1HG2      ILE   5  -1.378   6.883   3.181
   43   HG22  ILE   5          2HG2      ILE   5  -0.315   6.156   1.976
   44   HG23  ILE   5          3HG2      ILE   5  -0.369   5.501   3.612
   45   HD11  ILE   5          1HD1      ILE   5  -0.316   3.641   3.513
   46   HD12  ILE   5          2HD1      ILE   5   0.562   3.170   2.059
   47   HD13  ILE   5          3HD1      ILE   5  -0.655   2.093   2.739
   48    HA   PRO   6           HA       PRO   6  -3.829   0.664   4.417
   49    HB2  PRO   6          2HB       PRO   6  -5.601  -0.243   2.650
   50    HB3  PRO   6          1HB       PRO   6  -6.087   0.915   3.915
   51    HG2  PRO   6          2HG       PRO   6  -5.380   1.413   1.081
   52    HG3  PRO   6          1HG       PRO   6  -6.760   2.041   1.996
   53    HD2  PRO   6          2HD       PRO   6  -4.447   3.465   1.549
   54    HD3  PRO   6          1HD       PRO   6  -5.476   3.716   2.975
   55    H    SER   7           H        SER   7  -3.289  -1.431   3.537
   56    HA   SER   7           HA       SER   7  -0.981  -1.479   1.989
   57    HB2  SER   7          2HB       SER   7  -1.823  -3.350   3.447
   58    HB3  SER   7          1HB       SER   7  -3.020  -3.712   2.197
   59    HG   SER   7           HG       SER   7  -0.989  -3.685   0.793
   60    H    LEU   8           H        LEU   8  -4.155  -0.785   1.065
   61    HA   LEU   8           HA       LEU   8  -4.456  -2.025  -1.418
   62    HB2  LEU   8          2HB       LEU   8  -6.040  -0.398  -0.117
   63    HB3  LEU   8          1HB       LEU   8  -5.234   0.855  -1.073
   64    HG   LEU   8           HG       LEU   8  -5.747  -0.750  -3.096
   65   HD11  LEU   8          1HD1      LEU   8  -7.941  -1.933  -2.724
   66   HD12  LEU   8          2HD1      LEU   8  -7.756  -1.628  -0.999
   67   HD13  LEU   8          3HD1      LEU   8  -6.592  -2.647  -1.843
   68   HD21  LEU   8          1HD2      LEU   8  -7.846   0.912  -1.669
   69   HD22  LEU   8          2HD2      LEU   8  -7.991   0.352  -3.335
   70   HD23  LEU   8          3HD2      LEU   8  -6.706   1.475  -2.891
   71    H    VAL   9           H        VAL   9  -2.749   0.992  -0.647
   72    HA   VAL   9           HA       VAL   9  -1.970   1.489  -3.364
   73    HB   VAL   9           HB       VAL   9  -0.684   2.573  -0.855
   74   HG11  VAL   9          1HG1      VAL   9   0.510   2.961  -2.996
   75   HG12  VAL   9          2HG1      VAL   9  -0.126   4.462  -2.325
   76   HG13  VAL   9          3HG1      VAL   9  -0.954   3.677  -3.669
   77   HG21  VAL   9          1HG2      VAL   9  -2.304   4.466  -1.152
   78   HG22  VAL   9          2HG2      VAL   9  -3.088   2.949  -0.714
   79   HG23  VAL   9          3HG2      VAL   9  -3.131   3.514  -2.384
   80    H    GLY  10           H        GLY  10  -0.209   0.341  -0.486
   81    HA2  GLY  10          2HA       GLY  10   2.274  -0.108  -1.670
   82    HA3  GLY  10          1HA       GLY  10   1.661  -0.981  -0.271
   83    H    GLY  11           H        GLY  11  -0.667  -1.975  -1.841
   84    HA2  GLY  11          2HA       GLY  11   0.280  -4.489  -2.554
   85    HA3  GLY  11          1HA       GLY  11  -1.247  -3.808  -3.104
   86    H    LEU  12           H        LEU  12  -0.473  -1.740  -4.725
   87    HA   LEU  12           HA       LEU  12   0.336  -3.130  -7.072
   88    HB2  LEU  12          2HB       LEU  12  -0.058  -1.126  -8.241
   89    HB3  LEU  12          1HB       LEU  12  -1.216  -1.095  -6.907
   90    HG   LEU  12           HG       LEU  12   0.936   0.131  -5.738
   91   HD11  LEU  12          1HD1      LEU  12   0.886   1.293  -8.520
   92   HD12  LEU  12          2HD1      LEU  12   2.014   0.004  -8.105
   93   HD13  LEU  12          3HD1      LEU  12   2.076   1.540  -7.242
   94   HD21  LEU  12          1HD2      LEU  12  -0.274   2.278  -6.309
   95   HD22  LEU  12          2HD2      LEU  12  -1.307   1.013  -5.644
   96   HD23  LEU  12          3HD2      LEU  12  -1.311   1.332  -7.378
   97    H    ILE  13           H        ILE  13   2.038  -1.273  -4.669
   98    HA   ILE  13           HA       ILE  13   4.377  -0.769  -6.256
   99    HB   ILE  13           HB       ILE  13   4.181  -0.856  -3.237
  100   HG12  ILE  13          2HG1      ILE  13   3.541   1.362  -5.208
  101   HG13  ILE  13          1HG1      ILE  13   2.434   0.617  -4.047
  102   HG21  ILE  13          1HG2      ILE  13   6.453  -0.751  -4.403
  103   HG22  ILE  13          2HG2      ILE  13   6.105   0.568  -3.286
  104   HG23  ILE  13          3HG2      ILE  13   5.956   0.823  -5.025
  105   HD11  ILE  13          1HD1      ILE  13   3.127   2.675  -3.051
  106   HD12  ILE  13          2HD1      ILE  13   4.816   2.387  -3.465
  107   HD13  ILE  13          3HD1      ILE  13   4.035   1.411  -2.222
  108    H    SER  14           H        SER  14   3.662  -3.059  -3.611
  109    HA   SER  14           HA       SER  14   6.080  -4.457  -3.661
  110    HB2  SER  14          2HB       SER  14   3.353  -5.621  -3.058
  111    HB3  SER  14          1HB       SER  14   4.916  -6.229  -2.499
  112    HG   SER  14           HG       SER  14   5.036  -4.637  -1.084
  113    H    ALA  15           H        ALA  15   3.040  -5.154  -5.386
  114    HA   ALA  15           HA       ALA  15   3.826  -7.478  -6.700
  115    HB1  ALA  15          1HB       ALA  15   1.533  -6.818  -6.811
  116    HB2  ALA  15          2HB       ALA  15   2.148  -6.758  -8.462
  117    HB3  ALA  15          3HB       ALA  15   1.947  -5.268  -7.542
  118    H    PHE  16           H        PHE  16   4.377  -4.094  -7.555
  119    HA   PHE  16           HA       PHE  16   5.460  -4.531 -10.122
  120    HB2  PHE  16          2HB       PHE  16   4.725  -2.316  -9.280
  121    HB3  PHE  16          1HB       PHE  16   6.102  -2.300  -8.180
  122    HD1  PHE  16          1HD       PHE  16   8.210  -1.542  -8.910
  123    HD2  PHE  16          2HD       PHE  16   5.210  -2.597 -11.799
  124    HE1  PHE  16          1HE       PHE  16   9.656  -0.673 -10.728
  125    HE2  PHE  16          2HE       PHE  16   6.656  -1.728 -13.617
  126    HZ   PHE  16           HZ       PHE  16   8.879  -0.767 -13.082
  127    H    LYS  17           H        LYS  17   6.910  -4.475  -6.902
  128    HA   LYS  17           HA       LYS  17   9.055  -6.159  -7.633
  129    HB2  LYS  17          2HB       LYS  17   9.918  -4.215  -8.817
  130    HB3  LYS  17          1HB       LYS  17   9.726  -3.218  -7.373
  131    HG2  LYS  17          2HG       LYS  17  11.422  -4.414  -6.200
  132    HG3  LYS  17          1HG       LYS  17  11.434  -5.714  -7.394
  133    HD2  LYS  17          2HD       LYS  17  13.375  -4.223  -7.702
  134    HD3  LYS  17          1HD       LYS  17  12.296  -4.147  -9.095
  135    HE2  LYS  17          2HE       LYS  17  11.449  -2.036  -8.481
  136    HE3  LYS  17          1HE       LYS  17  12.007  -2.196  -6.815
  137    HZ1  LYS  17          1HZ       LYS  17  14.291  -2.094  -7.621
  138    HZ2  LYS  17          2HZ       LYS  17  13.423  -0.699  -8.052
  139    HZ3  LYS  17          3HZ       LYS  17  13.735  -1.900  -9.211
  140    HN1  NH2  17          1H        LYS  17   9.979  -7.004  -5.727
  141    HN2  NH2  17          2H        LYS  17   9.673  -6.371  -4.173
  Start of MODEL    6
    1    H1   PHE   1          1HT       PHE   1   4.125   5.316   7.687
    2    H2   PHE   1          2HT       PHE   1   3.221   5.437   9.121
    3    H3   PHE   1          3HT       PHE   1   2.516   5.850   7.631
    4    HA   PHE   1           HA       PHE   1   3.337   3.308   7.198
    5    HB2  PHE   1          2HB       PHE   1   2.406   3.667  10.055
    6    HB3  PHE   1          1HB       PHE   1   2.314   2.121   9.211
    7    HD1  PHE   1          1HD       PHE   1   4.160   0.679   9.266
    8    HD2  PHE   1          2HD       PHE   1   4.742   4.880   9.957
    9    HE1  PHE   1          1HE       PHE   1   6.553   0.267   9.770
   10    HE2  PHE   1          2HE       PHE   1   7.135   4.466  10.460
   11    HZ   PHE   1           HZ       PHE   1   8.040   2.159  10.366
   12    H    PHE   2           H        PHE   2   1.852   3.676   5.554
   13    HA   PHE   2           HA       PHE   2  -0.681   4.705   5.658
   14    HB2  PHE   2          2HB       PHE   2  -0.262   2.247   4.005
   15    HB3  PHE   2          1HB       PHE   2  -0.997   3.787   3.567
   16    HD1  PHE   2          1HD       PHE   2   0.336   5.659   2.815
   17    HD2  PHE   2          2HD       PHE   2   2.197   2.009   4.104
   18    HE1  PHE   2          1HE       PHE   2   2.494   6.423   1.861
   19    HE2  PHE   2          2HE       PHE   2   4.354   2.771   3.150
   20    HZ   PHE   2           HZ       PHE   2   4.503   4.979   2.029
   21    H    SER   3           H        SER   3  -1.819   4.205   7.522
   22    HA   SER   3           HA       SER   3  -2.413   1.400   8.119
   23    HB2  SER   3          2HB       SER   3  -1.992   2.544  10.107
   24    HB3  SER   3          1HB       SER   3  -2.803   4.012   9.549
   25    HG   SER   3           HG       SER   3  -3.804   2.035  10.986
   26    H    LEU   4           H        LEU   4  -4.786   1.049   8.843
   27    HA   LEU   4           HA       LEU   4  -7.013   0.914   8.317
   28    HB2  LEU   4          2HB       LEU   4  -6.658   3.464   6.733
   29    HB3  LEU   4          1HB       LEU   4  -8.152   2.806   7.391
   30    HG   LEU   4           HG       LEU   4  -5.787   3.665   9.083
   31   HD11  LEU   4          1HD1      LEU   4  -6.677   5.655   8.108
   32   HD12  LEU   4          2HD1      LEU   4  -7.397   5.547   9.714
   33   HD13  LEU   4          3HD1      LEU   4  -8.336   5.088   8.293
   34   HD21  LEU   4          1HD2      LEU   4  -7.694   3.627  10.840
   35   HD22  LEU   4          2HD2      LEU   4  -7.042   2.077  10.313
   36   HD23  LEU   4          3HD2      LEU   4  -8.576   2.656   9.662
   37    H    ILE   5           H        ILE   5  -5.257   2.192   5.451
   38    HA   ILE   5           HA       ILE   5  -6.785   0.950   3.522
   39    HB   ILE   5           HB       ILE   5  -5.425   2.172   2.323
   40   HG12  ILE   5          2HG1      ILE   5  -3.217   0.229   3.078
   41   HG13  ILE   5          1HG1      ILE   5  -4.367  -0.008   1.754
   42   HG21  ILE   5          1HG2      ILE   5  -3.346   3.183   3.282
   43   HG22  ILE   5          2HG2      ILE   5  -3.563   2.162   4.701
   44   HG23  ILE   5          3HG2      ILE   5  -4.766   3.390   4.305
   45   HD11  ILE   5          1HD1      ILE   5  -2.149   2.014   1.991
   46   HD12  ILE   5          2HD1      ILE   5  -3.528   2.330   0.938
   47   HD13  ILE   5          3HD1      ILE   5  -2.510   0.919   0.658
   48    HA   PRO   6           HA       PRO   6  -5.890  -3.258   3.864
   49    HB2  PRO   6          2HB       PRO   6  -7.169  -4.116   1.701
   50    HB3  PRO   6          1HB       PRO   6  -8.066  -3.331   3.026
   51    HG2  PRO   6          2HG       PRO   6  -7.100  -2.186   0.469
   52    HG3  PRO   6          1HG       PRO   6  -8.690  -2.001   1.227
   53    HD2  PRO   6          2HD       PRO   6  -6.652  -0.137   1.409
   54    HD3  PRO   6          1HD       PRO   6  -7.928  -0.309   2.631
   55    H    SER   7           H        SER   7  -4.765  -4.978   2.744
   56    HA   SER   7           HA       SER   7  -2.343  -4.218   1.591
   57    HB2  SER   7          2HB       SER   7  -2.026  -6.536   1.060
   58    HB3  SER   7          1HB       SER   7  -2.934  -6.488   2.576
   59    HG   SER   7           HG       SER   7  -3.693  -7.904   0.748
   60    H    LEU   8           H        LEU   8  -5.481  -4.074   0.348
   61    HA   LEU   8           HA       LEU   8  -5.002  -4.744  -2.384
   62    HB2  LEU   8          2HB       LEU   8  -7.240  -4.243  -0.979
   63    HB3  LEU   8          1HB       LEU   8  -7.032  -2.661  -1.743
   64    HG   LEU   8           HG       LEU   8  -6.638  -4.100  -3.926
   65   HD11  LEU   8          1HD1      LEU   8  -7.927  -6.177  -3.940
   66   HD12  LEU   8          2HD1      LEU   8  -8.364  -5.948  -2.247
   67   HD13  LEU   8          3HD1      LEU   8  -6.688  -6.270  -2.690
   68   HD21  LEU   8          1HD2      LEU   8  -9.105  -4.027  -4.344
   69   HD22  LEU   8          2HD2      LEU   8  -8.484  -2.527  -3.656
   70   HD23  LEU   8          3HD2      LEU   8  -9.351  -3.673  -2.633
   71    H    VAL   9           H        VAL   9  -5.329  -1.530  -0.856
   72    HA   VAL   9           HA       VAL   9  -4.311  -0.179  -3.172
   73    HB   VAL   9           HB       VAL   9  -4.714   0.798  -0.336
   74   HG11  VAL   9          1HG1      VAL   9  -4.037   2.207  -2.925
   75   HG12  VAL   9          2HG1      VAL   9  -3.164   2.277  -1.394
   76   HG13  VAL   9          3HG1      VAL   9  -4.742   3.050  -1.544
   77   HG21  VAL   9          1HG2      VAL   9  -6.824   0.151  -1.279
   78   HG22  VAL   9          2HG2      VAL   9  -6.413   0.859  -2.841
   79   HG23  VAL   9          3HG2      VAL   9  -6.722   1.904  -1.453
   80    H    GLY  10           H        GLY  10  -2.962  -1.413  -0.192
   81    HA2  GLY  10          2HA       GLY  10  -0.448  -0.074  -0.395
   82    HA3  GLY  10          1HA       GLY  10  -0.819  -1.432   0.657
   83    H    GLY  11           H        GLY  11  -1.776  -3.044  -1.653
   84    HA2  GLY  11          2HA       GLY  11   0.522  -4.520  -2.183
   85    HA3  GLY  11          1HA       GLY  11  -0.949  -4.585  -3.148
   86    H    LEU  12           H        LEU  12  -0.890  -1.838  -4.029
   87    HA   LEU  12           HA       LEU  12   0.759  -2.132  -6.311
   88    HB2  LEU  12          2HB       LEU  12  -0.014   0.022  -6.984
   89    HB3  LEU  12          1HB       LEU  12  -1.366  -0.772  -6.166
   90    HG   LEU  12           HG       LEU  12  -0.146   0.474  -4.052
   91   HD11  LEU  12          1HD1      LEU  12   0.685   2.598  -4.634
   92   HD12  LEU  12          2HD1      LEU  12  -0.021   2.536  -6.248
   93   HD13  LEU  12          3HD1      LEU  12   1.388   1.550  -5.864
   94   HD21  LEU  12          1HD2      LEU  12  -1.969   2.077  -4.161
   95   HD22  LEU  12          2HD2      LEU  12  -2.568   0.525  -4.743
   96   HD23  LEU  12          3HD2      LEU  12  -2.162   1.800  -5.891
   97    H    ILE  13           H        ILE  13   1.289  -0.690  -3.180
   98    HA   ILE  13           HA       ILE  13   3.563   0.885  -3.948
   99    HB   ILE  13           HB       ILE  13   2.600  -0.097  -1.252
  100   HG12  ILE  13          2HG1      ILE  13   2.605   2.687  -2.453
  101   HG13  ILE  13          1HG1      ILE  13   1.218   1.593  -2.548
  102   HG21  ILE  13          1HG2      ILE  13   4.946   0.242  -0.998
  103   HG22  ILE  13          2HG2      ILE  13   4.197   1.736  -0.433
  104   HG23  ILE  13          3HG2      ILE  13   4.927   1.667  -2.037
  105   HD11  ILE  13          1HD1      ILE  13   2.511   2.696  -0.040
  106   HD12  ILE  13          2HD1      ILE  13   1.299   1.416  -0.029
  107   HD13  ILE  13          3HD1      ILE  13   0.882   3.020  -0.630
  108    H    SER  14           H        SER  14   3.212  -2.193  -2.171
  109    HA   SER  14           HA       SER  14   5.918  -2.800  -1.901
  110    HB2  SER  14          2HB       SER  14   3.738  -4.832  -2.410
  111    HB3  SER  14          1HB       SER  14   5.244  -5.067  -1.515
  112    HG   SER  14           HG       SER  14   3.670  -2.972  -0.651
  113    H    ALA  15           H        ALA  15   3.694  -3.528  -4.571
  114    HA   ALA  15           HA       ALA  15   5.447  -5.068  -6.131
  115    HB1  ALA  15          1HB       ALA  15   3.312  -3.182  -7.152
  116    HB2  ALA  15          2HB       ALA  15   2.988  -4.801  -6.532
  117    HB3  ALA  15          3HB       ALA  15   3.968  -4.593  -7.983
  118    H    PHE  16           H        PHE  16   4.775  -1.570  -6.234
  119    HA   PHE  16           HA       PHE  16   6.635  -0.963  -8.266
  120    HB2  PHE  16          2HB       PHE  16   4.858   0.591  -7.651
  121    HB3  PHE  16          1HB       PHE  16   5.552   0.779  -6.040
  122    HD1  PHE  16          1HD       PHE  16   5.915   1.590  -9.607
  123    HD2  PHE  16          2HD       PHE  16   7.655   1.995  -5.701
  124    HE1  PHE  16          1HE       PHE  16   7.413   3.372 -10.460
  125    HE2  PHE  16          2HE       PHE  16   9.154   3.777  -6.555
  126    HZ   PHE  16           HZ       PHE  16   9.033   4.465  -8.934
  127    H    LYS  17           H        LYS  17   6.903  -1.094  -4.746
  128    HA   LYS  17           HA       LYS  17   9.456   0.036  -4.472
  129    HB2  LYS  17          2HB       LYS  17   7.757  -0.598  -2.648
  130    HB3  LYS  17          1HB       LYS  17   8.440  -2.221  -2.751
  131    HG2  LYS  17          2HG       LYS  17  10.676  -1.334  -2.261
  132    HG3  LYS  17          1HG       LYS  17  10.027   0.306  -2.206
  133    HD2  LYS  17          2HD       LYS  17   8.439  -0.552  -0.381
  134    HD3  LYS  17          1HD       LYS  17   9.472  -1.980  -0.308
  135    HE2  LYS  17          2HE       LYS  17  10.277   0.893   0.209
  136    HE3  LYS  17          1HE       LYS  17  10.278  -0.442   1.361
  137    HZ1  LYS  17          1HZ       LYS  17  11.961  -1.544   0.006
  138    HZ2  LYS  17          2HZ       LYS  17  12.498  -0.022   0.537
  139    HZ3  LYS  17          3HZ       LYS  17  11.976  -0.231  -1.067
  140    HN1  NH2  17          1H        LYS  17  11.563  -1.048  -4.206
  141    HN2  NH2  17          2H        LYS  17  11.860  -2.543  -4.972
  Start of MODEL    7
    1    H1   PHE   1          1HT       PHE   1  -3.197  -3.606  11.163
    2    H2   PHE   1          2HT       PHE   1  -2.574  -3.724   9.586
    3    H3   PHE   1          3HT       PHE   1  -4.122  -3.073   9.845
    4    HA   PHE   1           HA       PHE   1  -2.148  -1.678  11.351
    5    HB2  PHE   1          2HB       PHE   1  -1.880  -1.694   8.329
    6    HB3  PHE   1          1HB       PHE   1  -0.997  -0.649   9.441
    7    HD1  PHE   1          1HD       PHE   1   0.548  -1.699  11.155
    8    HD2  PHE   1          2HD       PHE   1  -1.159  -3.923   7.900
    9    HE1  PHE   1          1HE       PHE   1   2.260  -3.467  11.464
   10    HE2  PHE   1          2HE       PHE   1   0.552  -5.690   8.210
   11    HZ   PHE   1           HZ       PHE   1   2.262  -5.462   9.992
   12    H    PHE   2           H        PHE   2  -2.731   0.514  11.406
   13    HA   PHE   2           HA       PHE   2  -5.256   1.184  10.010
   14    HB2  PHE   2          2HB       PHE   2  -5.004   0.891  12.699
   15    HB3  PHE   2          1HB       PHE   2  -4.612   2.601  12.538
   16    HD1  PHE   2          1HD       PHE   2  -7.180   0.937  13.634
   17    HD2  PHE   2          2HD       PHE   2  -6.303   3.300  10.154
   18    HE1  PHE   2          1HE       PHE   2  -9.589   1.460  13.380
   19    HE2  PHE   2          2HE       PHE   2  -8.712   3.820   9.901
   20    HZ   PHE   2           HZ       PHE   2 -10.356   2.901  11.513
   21    H    SER   3           H        SER   3  -2.750   1.672   8.851
   22    HA   SER   3           HA       SER   3  -1.992   4.422   9.376
   23    HB2  SER   3          2HB       SER   3  -1.151   2.555   7.142
   24    HB3  SER   3          1HB       SER   3  -0.393   4.099   7.551
   25    HG   SER   3           HG       SER   3  -0.067   1.652   8.668
   26    H    LEU   4           H        LEU   4  -1.681   5.745   7.177
   27    HA   LEU   4           HA       LEU   4  -4.191   6.643   6.389
   28    HB2  LEU   4          2HB       LEU   4  -1.528   6.817   4.965
   29    HB3  LEU   4          1HB       LEU   4  -2.968   7.694   4.452
   30    HG   LEU   4           HG       LEU   4  -2.104   7.915   7.318
   31   HD11  LEU   4          1HD1      LEU   4  -0.706   9.912   6.610
   32   HD12  LEU   4          2HD1      LEU   4  -0.807   9.302   4.959
   33   HD13  LEU   4          3HD1      LEU   4  -0.016   8.340   6.206
   34   HD21  LEU   4          1HD2      LEU   4  -3.301   9.872   5.327
   35   HD22  LEU   4          2HD2      LEU   4  -3.075  10.161   7.052
   36   HD23  LEU   4          3HD2      LEU   4  -4.221   8.938   6.506
   37    H    ILE   5           H        ILE   5  -2.311   5.759   3.641
   38    HA   ILE   5           HA       ILE   5  -4.389   4.653   2.212
   39    HB   ILE   5           HB       ILE   5  -2.869   4.898   0.657
   40   HG12  ILE   5          2HG1      ILE   5  -1.292   2.709   2.047
   41   HG13  ILE   5          1HG1      ILE   5  -2.520   2.461   0.797
   42   HG21  ILE   5          1HG2      ILE   5  -1.724   6.419   2.186
   43   HG22  ILE   5          2HG2      ILE   5  -0.544   5.552   1.206
   44   HG23  ILE   5          3HG2      ILE   5  -0.827   5.066   2.877
   45   HD11  ILE   5          1HD1      ILE   5  -1.055   4.032  -0.656
   46   HD12  ILE   5          2HD1      ILE   5  -0.482   2.385  -0.394
   47   HD13  ILE   5          3HD1      ILE   5   0.210   3.715   0.531
   48    HA   PRO   6           HA       PRO   6  -4.861   0.637   3.738
   49    HB2  PRO   6          2HB       PRO   6  -6.502  -0.326   1.886
   50    HB3  PRO   6          1HB       PRO   6  -7.004   1.049   2.903
   51    HG2  PRO   6          2HG       PRO   6  -5.887   1.050   0.155
   52    HG3  PRO   6          1HG       PRO   6  -7.296   1.931   0.770
   53    HD2  PRO   6          2HD       PRO   6  -4.794   3.052   0.485
   54    HD3  PRO   6          1HD       PRO   6  -5.972   3.608   1.694
   55    H    SER   7           H        SER   7  -4.422  -1.594   3.183
   56    HA   SER   7           HA       SER   7  -1.982  -2.015   1.904
   57    HB2  SER   7          2HB       SER   7  -2.704  -4.433   1.832
   58    HB3  SER   7          1HB       SER   7  -2.836  -3.681   3.427
   59    HG   SER   7           HG       SER   7  -4.825  -4.370   3.280
   60    H    LEU   8           H        LEU   8  -4.998  -1.211   0.622
   61    HA   LEU   8           HA       LEU   8  -4.973  -2.732  -1.792
   62    HB2  LEU   8          2HB       LEU   8  -6.819  -1.166  -0.620
   63    HB3  LEU   8          1HB       LEU   8  -6.194  -0.016  -1.810
   64    HG   LEU   8           HG       LEU   8  -7.204  -2.810  -2.433
   65   HD11  LEU   8          1HD1      LEU   8  -9.108  -1.696  -3.439
   66   HD12  LEU   8          2HD1      LEU   8  -8.410  -0.111  -3.105
   67   HD13  LEU   8          3HD1      LEU   8  -8.956  -1.132  -1.775
   68   HD21  LEU   8          1HD2      LEU   8  -5.504  -2.214  -4.019
   69   HD22  LEU   8          2HD2      LEU   8  -6.104  -0.559  -4.136
   70   HD23  LEU   8          3HD2      LEU   8  -7.048  -1.889  -4.808
   71    H    VAL   9           H        VAL   9  -4.160   0.710  -1.264
   72    HA   VAL   9           HA       VAL   9  -2.962   0.957  -3.860
   73    HB   VAL   9           HB       VAL   9  -2.823   2.764  -1.436
   74   HG11  VAL   9          1HG1      VAL   9  -2.198   4.478  -3.201
   75   HG12  VAL   9          2HG1      VAL   9  -1.959   3.132  -4.315
   76   HG13  VAL   9          3HG1      VAL   9  -0.957   3.269  -2.869
   77   HG21  VAL   9          1HG2      VAL   9  -5.097   2.517  -2.268
   78   HG22  VAL   9          2HG2      VAL   9  -4.554   2.760  -3.928
   79   HG23  VAL   9          3HG2      VAL   9  -4.484   4.091  -2.773
   80    H    GLY  10           H        GLY  10  -1.813   0.270  -0.622
   81    HA2  GLY  10          2HA       GLY  10   0.959   0.644  -1.160
   82    HA3  GLY  10          1HA       GLY  10   0.275  -0.219   0.213
   83    H    GLY  11           H        GLY  11  -1.275  -2.009  -1.584
   84    HA2  GLY  11          2HA       GLY  11   0.453  -4.189  -1.686
   85    HA3  GLY  11          1HA       GLY  11  -1.042  -4.058  -2.604
   86    H    LEU  12           H        LEU  12  -0.305  -1.800  -4.195
   87    HA   LEU  12           HA       LEU  12   0.983  -3.092  -6.337
   88    HB2  LEU  12          2HB       LEU  12   0.727  -1.090  -7.527
   89    HB3  LEU  12          1HB       LEU  12  -0.582  -1.027  -6.342
   90    HG   LEU  12           HG       LEU  12   1.246   0.193  -4.855
   91   HD11  LEU  12          1HD1      LEU  12   3.120   0.918  -5.886
   92   HD12  LEU  12          2HD1      LEU  12   2.210   1.533  -7.264
   93   HD13  LEU  12          3HD1      LEU  12   2.714  -0.154  -7.224
   94   HD21  LEU  12          1HD2      LEU  12   0.407   2.345  -5.704
   95   HD22  LEU  12          2HD2      LEU  12  -0.898   1.162  -5.638
   96   HD23  LEU  12          3HD2      LEU  12  -0.145   1.559  -7.183
   97    H    ILE  13           H        ILE  13   2.221  -1.181  -3.689
   98    HA   ILE  13           HA       ILE  13   4.736  -0.492  -4.739
   99    HB   ILE  13           HB       ILE  13   4.086  -1.154  -1.859
  100   HG12  ILE  13          2HG1      ILE  13   3.894   1.501  -3.320
  101   HG13  ILE  13          1HG1      ILE  13   2.503   0.489  -2.906
  102   HG21  ILE  13          1HG2      ILE  13   5.915   0.431  -1.389
  103   HG22  ILE  13          2HG2      ILE  13   6.173   0.652  -3.120
  104   HG23  ILE  13          3HG2      ILE  13   6.493  -0.914  -2.374
  105   HD11  ILE  13          1HD1      ILE  13   4.458   1.772  -0.976
  106   HD12  ILE  13          2HD1      ILE  13   3.220   0.610  -0.499
  107   HD13  ILE  13          3HD1      ILE  13   2.752   2.170  -1.177
  108    H    SER  14           H        SER  14   3.768  -3.311  -2.781
  109    HA   SER  14           HA       SER  14   6.328  -4.557  -2.874
  110    HB2  SER  14          2HB       SER  14   5.088  -6.574  -2.080
  111    HB3  SER  14          1HB       SER  14   4.759  -5.128  -1.118
  112    HG   SER  14           HG       SER  14   2.814  -4.903  -2.147
  113    H    ALA  15           H        ALA  15   3.320  -5.054  -4.712
  114    HA   ALA  15           HA       ALA  15   4.199  -7.198  -6.293
  115    HB1  ALA  15          1HB       ALA  15   1.832  -6.159  -6.043
  116    HB2  ALA  15          2HB       ALA  15   2.297  -6.828  -7.607
  117    HB3  ALA  15          3HB       ALA  15   2.338  -5.083  -7.347
  118    H    PHE  16           H        PHE  16   4.289  -3.695  -6.930
  119    HA   PHE  16           HA       PHE  16   5.488  -3.860  -9.474
  120    HB2  PHE  16          2HB       PHE  16   4.362  -1.837  -8.438
  121    HB3  PHE  16          1HB       PHE  16   5.842  -1.594  -7.509
  122    HD1  PHE  16          1HD       PHE  16   4.253  -1.309 -10.772
  123    HD2  PHE  16          2HD       PHE  16   8.010  -1.186  -8.696
  124    HE1  PHE  16          1HE       PHE  16   5.295  -0.190 -12.725
  125    HE2  PHE  16          2HE       PHE  16   9.053  -0.067 -10.648
  126    HZ   PHE  16           HZ       PHE  16   7.696   0.431 -12.663
  127    H    LYS  17           H        LYS  17   6.796  -4.031  -6.245
  128    HA   LYS  17           HA       LYS  17   9.277  -5.060  -7.136
  129    HB2  LYS  17          2HB       LYS  17   9.566  -2.625  -7.718
  130    HB3  LYS  17          1HB       LYS  17   9.443  -2.266  -5.996
  131    HG2  LYS  17          2HG       LYS  17  11.378  -3.690  -5.529
  132    HG3  LYS  17          1HG       LYS  17  11.482  -4.139  -7.232
  133    HD2  LYS  17          2HD       LYS  17  11.949  -1.830  -7.858
  134    HD3  LYS  17          1HD       LYS  17  11.726  -1.302  -6.189
  135    HE2  LYS  17          2HE       LYS  17  13.658  -2.546  -5.459
  136    HE3  LYS  17          1HE       LYS  17  13.813  -3.328  -7.033
  137    HZ1  LYS  17          1HZ       LYS  17  15.340  -1.636  -7.175
  138    HZ2  LYS  17          2HZ       LYS  17  14.396  -0.545  -6.278
  139    HZ3  LYS  17          3HZ       LYS  17  13.981  -0.911  -7.884
  140    HN1  NH2  17          1H        LYS  17   8.109  -3.025  -4.386
  141    HN2  NH2  17          2H        LYS  17   8.524  -4.168  -3.190
  Start of MODEL    8
    1    H1   PHE   1          1HT       PHE   1  -3.782   4.883  17.244
    2    H2   PHE   1          2HT       PHE   1  -5.238   4.792  16.373
    3    H3   PHE   1          3HT       PHE   1  -4.672   6.293  16.934
    4    HA   PHE   1           HA       PHE   1  -2.774   6.178  15.468
    5    HB2  PHE   1          2HB       PHE   1  -2.990   3.534  15.579
    6    HB3  PHE   1          1HB       PHE   1  -3.971   3.769  14.134
    7    HD1  PHE   1          1HD       PHE   1  -2.870   3.772  12.073
    8    HD2  PHE   1          2HD       PHE   1  -0.730   4.977  15.598
    9    HE1  PHE   1          1HE       PHE   1  -0.804   4.043  10.727
   10    HE2  PHE   1          2HE       PHE   1   1.336   5.247  14.251
   11    HZ   PHE   1           HZ       PHE   1   1.298   4.780  11.816
   12    H    PHE   2           H        PHE   2  -3.789   5.145  12.778
   13    HA   PHE   2           HA       PHE   2  -6.245   6.602  12.324
   14    HB2  PHE   2          2HB       PHE   2  -4.315   8.325  12.398
   15    HB3  PHE   2          1HB       PHE   2  -3.823   7.628  10.855
   16    HD1  PHE   2          1HD       PHE   2  -5.134   7.957   8.848
   17    HD2  PHE   2          2HD       PHE   2  -6.519   9.430  12.637
   18    HE1  PHE   2          1HE       PHE   2  -6.872   9.297   7.691
   19    HE2  PHE   2          2HE       PHE   2  -8.257  10.770  11.482
   20    HZ   PHE   2           HZ       PHE   2  -8.434  10.702   9.009
   21    H    SER   3           H        SER   3  -6.485   4.238  11.747
   22    HA   SER   3           HA       SER   3  -6.535   2.507  10.214
   23    HB2  SER   3          2HB       SER   3  -6.932   4.941   8.462
   24    HB3  SER   3          1HB       SER   3  -7.226   3.280   7.934
   25    HG   SER   3           HG       SER   3  -9.131   3.664   8.765
   26    H    LEU   4           H        LEU   4  -5.755   2.232   7.619
   27    HA   LEU   4           HA       LEU   4  -3.160   3.181   7.024
   28    HB2  LEU   4          2HB       LEU   4  -1.909   1.053   7.403
   29    HB3  LEU   4          1HB       LEU   4  -2.419   1.842   8.893
   30    HG   LEU   4           HG       LEU   4  -4.589   0.239   8.386
   31   HD11  LEU   4          1HD1      LEU   4  -3.704  -1.989   7.787
   32   HD12  LEU   4          2HD1      LEU   4  -2.115  -1.280   7.505
   33   HD13  LEU   4          3HD1      LEU   4  -3.472  -0.840   6.471
   34   HD21  LEU   4          1HD2      LEU   4  -2.053  -0.385   9.928
   35   HD22  LEU   4          2HD2      LEU   4  -3.549  -1.305  10.090
   36   HD23  LEU   4          3HD2      LEU   4  -3.509   0.397  10.546
   37    H    ILE   5           H        ILE   5  -2.529   2.594   4.966
   38    HA   ILE   5           HA       ILE   5  -4.438   1.770   3.160
   39    HB   ILE   5           HB       ILE   5  -2.895   2.624   1.868
   40   HG12  ILE   5          2HG1      ILE   5  -1.200   0.188   2.508
   41   HG13  ILE   5          1HG1      ILE   5  -2.447   0.256   1.256
   42   HG21  ILE   5          1HG2      ILE   5  -0.960   2.141   4.139
   43   HG22  ILE   5          2HG2      ILE   5  -1.832   3.634   3.792
   44   HG23  ILE   5          3HG2      ILE   5  -0.571   3.076   2.696
   45   HD11  ILE   5          1HD1      ILE   5  -0.477   0.690   0.052
   46   HD12  ILE   5          2HD1      ILE   5   0.212   1.666   1.349
   47   HD13  ILE   5          3HD1      ILE   5  -1.105   2.308   0.366
   48    HA   PRO   6           HA       PRO   6  -4.581  -2.529   3.492
   49    HB2  PRO   6          2HB       PRO   6  -6.141  -3.044   1.406
   50    HB3  PRO   6          1HB       PRO   6  -6.750  -2.071   2.769
   51    HG2  PRO   6          2HG       PRO   6  -5.672  -1.185   0.155
   52    HG3  PRO   6          1HG       PRO   6  -7.127  -0.623   0.993
   53    HD2  PRO   6          2HD       PRO   6  -4.694   0.693   1.050
   54    HD3  PRO   6          1HD       PRO   6  -5.905   0.827   2.342
   55    H    SER   7           H        SER   7  -3.964  -4.468   2.337
   56    HA   SER   7           HA       SER   7  -1.494  -4.315   1.052
   57    HB2  SER   7          2HB       SER   7  -1.700  -6.628   0.670
   58    HB3  SER   7          1HB       SER   7  -2.713  -6.365   2.094
   59    HG   SER   7           HG       SER   7  -4.151  -5.912  -0.112
   60    H    LEU   8           H        LEU   8  -4.560  -3.408  -0.022
   61    HA   LEU   8           HA       LEU   8  -4.433  -4.178  -2.762
   62    HB2  LEU   8          2HB       LEU   8  -6.374  -3.115  -1.231
   63    HB3  LEU   8          1HB       LEU   8  -5.828  -1.646  -2.051
   64    HG   LEU   8           HG       LEU   8  -6.665  -4.221  -3.425
   65   HD11  LEU   8          1HD1      LEU   8  -8.022  -1.510  -3.403
   66   HD12  LEU   8          2HD1      LEU   8  -8.505  -2.852  -2.365
   67   HD13  LEU   8          3HD1      LEU   8  -8.634  -3.003  -4.117
   68   HD21  LEU   8          1HD2      LEU   8  -6.562  -2.668  -5.459
   69   HD22  LEU   8          2HD2      LEU   8  -5.007  -3.143  -4.775
   70   HD23  LEU   8          3HD2      LEU   8  -5.669  -1.545  -4.434
   71    H    VAL   9           H        VAL   9  -3.835  -0.980  -1.278
   72    HA   VAL   9           HA       VAL   9  -2.694   0.071  -3.687
   73    HB   VAL   9           HB       VAL   9  -2.681   1.103  -0.845
   74   HG11  VAL   9          1HG1      VAL   9  -0.800   2.099  -1.954
   75   HG12  VAL   9          2HG1      VAL   9  -2.101   3.289  -2.013
   76   HG13  VAL   9          3HG1      VAL   9  -1.720   2.327  -3.441
   77   HG21  VAL   9          1HG2      VAL   9  -4.905   1.013  -1.828
   78   HG22  VAL   9          2HG2      VAL   9  -4.318   1.767  -3.310
   79   HG23  VAL   9          3HG2      VAL   9  -4.365   2.691  -1.810
   80    H    GLY  10           H        GLY  10  -1.432  -1.435  -0.783
   81    HA2  GLY  10          2HA       GLY  10   1.298  -0.739  -1.205
   82    HA3  GLY  10          1HA       GLY  10   0.705  -2.007  -0.139
   83    H    GLY  11           H        GLY  11  -0.785  -3.292  -2.358
   84    HA2  GLY  11          2HA       GLY  11   1.132  -5.185  -3.144
   85    HA3  GLY  11          1HA       GLY  11  -0.461  -4.993  -3.868
   86    H    LEU  12           H        LEU  12  -0.231  -2.413  -4.925
   87    HA   LEU  12           HA       LEU  12   1.051  -2.937  -7.374
   88    HB2  LEU  12          2HB       LEU  12   0.285  -0.857  -8.072
   89    HB3  LEU  12          1HB       LEU  12  -0.839  -1.234  -6.762
   90    HG   LEU  12           HG       LEU  12   0.991   0.005  -5.281
   91   HD11  LEU  12          1HD1      LEU  12   2.188   0.319  -7.750
   92   HD12  LEU  12          2HD1      LEU  12   2.483   1.346  -6.350
   93   HD13  LEU  12          3HD1      LEU  12   1.311   1.838  -7.572
   94   HD21  LEU  12          1HD2      LEU  12  -1.100   1.276  -7.061
   95   HD22  LEU  12          2HD2      LEU  12  -0.253   2.177  -5.803
   96   HD23  LEU  12          3HD2      LEU  12  -1.262   0.796  -5.372
   97    H    ILE  13           H        ILE  13   2.213  -1.458  -4.424
   98    HA   ILE  13           HA       ILE  13   4.507  -0.195  -5.549
   99    HB   ILE  13           HB       ILE  13   3.922  -1.137  -2.733
  100   HG12  ILE  13          2HG1      ILE  13   3.964   1.639  -3.966
  101   HG13  ILE  13          1HG1      ILE  13   2.494   0.693  -3.694
  102   HG21  ILE  13          1HG2      ILE  13   6.238   0.434  -3.890
  103   HG22  ILE  13          2HG2      ILE  13   6.310  -1.045  -2.933
  104   HG23  ILE  13          3HG2      ILE  13   5.825   0.471  -2.177
  105   HD11  ILE  13          1HD1      ILE  13   2.661   2.098  -1.789
  106   HD12  ILE  13          2HD1      ILE  13   4.397   1.822  -1.637
  107   HD13  ILE  13          3HD1      ILE  13   3.261   0.533  -1.241
  108    H    SER  14           H        SER  14   4.008  -3.329  -3.938
  109    HA   SER  14           HA       SER  14   6.652  -4.242  -4.026
  110    HB2  SER  14          2HB       SER  14   5.161  -5.518  -2.722
  111    HB3  SER  14          1HB       SER  14   3.990  -5.656  -4.039
  112    HG   SER  14           HG       SER  14   5.527  -7.498  -3.512
  113    H    ALA  15           H        ALA  15   4.070  -4.420  -6.441
  114    HA   ALA  15           HA       ALA  15   5.423  -6.058  -8.299
  115    HB1  ALA  15          1HB       ALA  15   3.001  -5.617  -8.405
  116    HB2  ALA  15          2HB       ALA  15   3.792  -5.211  -9.928
  117    HB3  ALA  15          3HB       ALA  15   3.328  -3.932  -8.807
  118    H    PHE  16           H        PHE  16   5.200  -2.523  -7.987
  119    HA   PHE  16           HA       PHE  16   6.733  -1.889 -10.265
  120    HB2  PHE  16          2HB       PHE  16   5.355  -0.211  -9.179
  121    HB3  PHE  16          1HB       PHE  16   6.305  -0.343  -7.700
  122    HD1  PHE  16          1HD       PHE  16   7.986   1.239  -7.364
  123    HD2  PHE  16          2HD       PHE  16   6.851   0.204 -11.376
  124    HE1  PHE  16          1HE       PHE  16   9.587   2.913  -8.249
  125    HE2  PHE  16          2HE       PHE  16   8.453   1.879 -12.261
  126    HZ   PHE  16           HZ       PHE  16   9.820   3.233 -10.697
  127    H    LYS  17           H        LYS  17   7.610  -2.814  -7.011
  128    HA   LYS  17           HA       LYS  17  10.183  -1.911  -6.734
  129    HB2  LYS  17          2HB       LYS  17   8.878  -3.364  -5.117
  130    HB3  LYS  17          1HB       LYS  17   9.372  -4.749  -6.092
  131    HG2  LYS  17          2HG       LYS  17  11.734  -4.189  -5.730
  132    HG3  LYS  17          1HG       LYS  17  11.267  -2.770  -4.793
  133    HD2  LYS  17          2HD       LYS  17  10.304  -4.114  -3.064
  134    HD3  LYS  17          1HD       LYS  17  10.394  -5.570  -4.055
  135    HE2  LYS  17          2HE       LYS  17  12.878  -5.392  -4.040
  136    HE3  LYS  17          1HE       LYS  17  12.747  -3.996  -2.969
  137    HZ1  LYS  17          1HZ       LYS  17  11.310  -5.632  -1.571
  138    HZ2  LYS  17          2HZ       LYS  17  13.005  -5.688  -1.473
  139    HZ3  LYS  17          3HZ       LYS  17  12.167  -6.822  -2.422
  140    HN1  NH2  17          1H        LYS  17   9.057  -4.328  -9.036
  141    HN2  NH2  17          2H        LYS  17  10.593  -4.669  -9.698
  Start of MODEL    9
    1    H1   PHE   1          1HT       PHE   1  -5.783   9.641   9.240
    2    H2   PHE   1          2HT       PHE   1  -6.899   9.678  10.521
    3    H3   PHE   1          3HT       PHE   1  -6.871   8.359   9.451
    4    HA   PHE   1           HA       PHE   1  -4.311   8.739  10.601
    5    HB2  PHE   1          2HB       PHE   1  -6.693   8.911  12.374
    6    HB3  PHE   1          1HB       PHE   1  -5.433   7.792  12.892
    7    HD1  PHE   1          1HD       PHE   1  -3.540   8.604  14.017
    8    HD2  PHE   1          2HD       PHE   1  -5.916  11.300  11.662
    9    HE1  PHE   1          1HE       PHE   1  -2.180  10.512  14.830
   10    HE2  PHE   1          2HE       PHE   1  -4.555  13.208  12.476
   11    HZ   PHE   1           HZ       PHE   1  -2.688  12.814  14.060
   12    H    PHE   2           H        PHE   2  -6.258   7.178   8.794
   13    HA   PHE   2           HA       PHE   2  -6.466   4.549   9.872
   14    HB2  PHE   2          2HB       PHE   2  -7.784   5.541   7.915
   15    HB3  PHE   2          1HB       PHE   2  -6.352   5.230   6.934
   16    HD1  PHE   2          1HD       PHE   2  -5.462   2.878   6.743
   17    HD2  PHE   2          2HD       PHE   2  -9.248   3.771   8.564
   18    HE1  PHE   2          1HE       PHE   2  -6.134   0.503   6.509
   19    HE2  PHE   2          2HE       PHE   2  -9.920   1.396   8.330
   20    HZ   PHE   2           HZ       PHE   2  -8.363  -0.239   7.303
   21    H    SER   3           H        SER   3  -4.464   3.908  10.675
   22    HA   SER   3           HA       SER   3  -2.157   3.868   8.883
   23    HB2  SER   3          2HB       SER   3  -1.289   2.628  11.122
   24    HB3  SER   3          1HB       SER   3  -1.321   4.386  10.947
   25    HG   SER   3           HG       SER   3  -3.429   4.315  11.895
   26    H    LEU   4           H        LEU   4  -0.819   1.658   9.398
   27    HA   LEU   4           HA       LEU   4  -0.617  -0.555   8.818
   28    HB2  LEU   4          2HB       LEU   4  -3.446  -0.833   9.844
   29    HB3  LEU   4          1HB       LEU   4  -2.207  -2.084   9.758
   30    HG   LEU   4           HG       LEU   4  -2.019   0.424  11.453
   31   HD11  LEU   4          1HD1      LEU   4  -2.312  -1.159  13.352
   32   HD12  LEU   4          2HD1      LEU   4  -2.617  -2.456  12.197
   33   HD13  LEU   4          3HD1      LEU   4  -3.734  -1.097  12.313
   34   HD21  LEU   4          1HD2      LEU   4   0.193  -0.244  10.965
   35   HD22  LEU   4          2HD2      LEU   4  -0.223  -1.958  10.988
   36   HD23  LEU   4          3HD2      LEU   4  -0.144  -1.048  12.497
   37    H    ILE   5           H        ILE   5  -0.839   0.604   6.592
   38    HA   ILE   5           HA       ILE   5  -3.115   0.468   5.043
   39    HB   ILE   5           HB       ILE   5  -1.703   1.491   3.722
   40   HG12  ILE   5          2HG1      ILE   5  -0.251  -1.159   3.425
   41   HG13  ILE   5          1HG1      ILE   5  -1.668  -0.669   2.486
   42   HG21  ILE   5          1HG2      ILE   5   0.760   1.520   4.183
   43   HG22  ILE   5          2HG2      ILE   5   0.494   0.274   5.401
   44   HG23  ILE   5          3HG2      ILE   5  -0.226   1.871   5.600
   45   HD11  ILE   5          1HD1      ILE   5   0.111  -0.095   1.068
   46   HD12  ILE   5          2HD1      ILE   5   1.128   0.443   2.404
   47   HD13  ILE   5          3HD1      ILE   5  -0.237   1.430   1.882
   48    HA   PRO   6           HA       PRO   6  -3.780  -3.737   4.329
   49    HB2  PRO   6          2HB       PRO   6  -5.683  -3.548   2.484
   50    HB3  PRO   6          1HB       PRO   6  -5.953  -2.908   4.126
   51    HG2  PRO   6          2HG       PRO   6  -5.149  -1.480   1.655
   52    HG3  PRO   6          1HG       PRO   6  -6.387  -1.024   2.837
   53    HD2  PRO   6          2HD       PRO   6  -3.826   0.012   2.803
   54    HD3  PRO   6          1HD       PRO   6  -4.810  -0.097   4.278
   55    H    SER   7           H        SER   7  -3.596  -5.359   2.660
   56    HA   SER   7           HA       SER   7  -1.350  -5.102   1.027
   57    HB2  SER   7          2HB       SER   7  -2.327  -7.109  -0.190
   58    HB3  SER   7          1HB       SER   7  -2.137  -7.305   1.557
   59    HG   SER   7           HG       SER   7  -4.376  -7.354   0.043
   60    H    LEU   8           H        LEU   8  -4.405  -3.697   0.769
   61    HA   LEU   8           HA       LEU   8  -4.806  -3.749  -2.049
   62    HB2  LEU   8          2HB       LEU   8  -6.300  -2.906   0.049
   63    HB3  LEU   8          1HB       LEU   8  -5.720  -1.349  -0.556
   64    HG   LEU   8           HG       LEU   8  -6.428  -2.319  -2.905
   65   HD11  LEU   8          1HD1      LEU   8  -8.226  -3.908  -2.847
   66   HD12  LEU   8          2HD1      LEU   8  -8.324  -3.828  -1.089
   67   HD13  LEU   8          3HD1      LEU   8  -6.932  -4.587  -1.860
   68   HD21  LEU   8          1HD2      LEU   8  -8.410  -1.392  -0.800
   69   HD22  LEU   8          2HD2      LEU   8  -8.726  -1.405  -2.535
   70   HD23  LEU   8          3HD2      LEU   8  -7.466  -0.361  -1.876
   71    H    VAL   9           H        VAL   9  -3.564  -1.103   0.006
   72    HA   VAL   9           HA       VAL   9  -2.648   0.400  -2.260
   73    HB   VAL   9           HB       VAL   9  -2.101   0.690   0.699
   74   HG11  VAL   9          1HG1      VAL   9  -1.347   2.408  -1.676
   75   HG12  VAL   9          2HG1      VAL   9  -0.276   1.743  -0.442
   76   HG13  VAL   9          3HG1      VAL   9  -1.403   3.033  -0.028
   77   HG21  VAL   9          1HG2      VAL   9  -4.463   1.017  -0.166
   78   HG22  VAL   9          2HG2      VAL   9  -3.841   2.341  -1.151
   79   HG23  VAL   9          3HG2      VAL   9  -3.758   2.437   0.608
   80    H    GLY  10           H        GLY  10  -1.212  -1.886  -0.023
   81    HA2  GLY  10          2HA       GLY  10   1.495  -1.380  -0.819
   82    HA3  GLY  10          1HA       GLY  10   0.933  -2.722   0.168
   83    H    GLY  11           H        GLY  11  -1.075  -3.502  -1.869
   84    HA2  GLY  11          2HA       GLY  11   0.350  -5.484  -3.209
   85    HA3  GLY  11          1HA       GLY  11  -1.254  -4.923  -3.668
   86    H    LEU  12           H        LEU  12  -0.877  -2.399  -4.536
   87    HA   LEU  12           HA       LEU  12   0.300  -2.786  -7.094
   88    HB2  LEU  12          2HB       LEU  12  -0.366  -0.529  -7.566
   89    HB3  LEU  12          1HB       LEU  12  -1.645  -1.276  -6.600
   90    HG   LEU  12           HG       LEU  12   0.000  -0.230  -4.644
   91   HD11  LEU  12          1HD1      LEU  12   1.381   0.946  -6.307
   92   HD12  LEU  12          2HD1      LEU  12   0.467   2.103  -5.340
   93   HD13  LEU  12          3HD1      LEU  12  -0.060   1.712  -6.976
   94   HD21  LEU  12          1HD2      LEU  12  -1.735   1.621  -4.560
   95   HD22  LEU  12          2HD2      LEU  12  -2.399  -0.013  -4.601
   96   HD23  LEU  12          3HD2      LEU  12  -2.393   0.973  -6.062
   97    H    ILE  13           H        ILE  13   1.465  -1.498  -4.080
   98    HA   ILE  13           HA       ILE  13   3.654  -0.002  -5.113
   99    HB   ILE  13           HB       ILE  13   3.177  -1.271  -2.410
  100   HG12  ILE  13          2HG1      ILE  13   1.767   0.730  -3.417
  101   HG13  ILE  13          1HG1      ILE  13   2.331   0.799  -1.742
  102   HG21  ILE  13          1HG2      ILE  13   5.528  -1.056  -2.531
  103   HG22  ILE  13          2HG2      ILE  13   5.002   0.426  -1.734
  104   HG23  ILE  13          3HG2      ILE  13   5.431   0.450  -3.444
  105   HD11  ILE  13          1HD1      ILE  13   2.727   2.872  -3.276
  106   HD12  ILE  13          2HD1      ILE  13   4.033   1.912  -3.969
  107   HD13  ILE  13          3HD1      ILE  13   4.051   2.317  -2.254
  108    H    SER  14           H        SER  14   3.204  -3.376  -4.229
  109    HA   SER  14           HA       SER  14   5.866  -4.218  -4.137
  110    HB2  SER  14          2HB       SER  14   3.405  -5.691  -5.108
  111    HB3  SER  14          1HB       SER  14   4.968  -6.455  -4.791
  112    HG   SER  14           HG       SER  14   4.677  -6.194  -2.696
  113    H    ALA  15           H        ALA  15   3.643  -4.224  -6.931
  114    HA   ALA  15           HA       ALA  15   5.606  -5.048  -8.804
  115    HB1  ALA  15          1HB       ALA  15   3.048  -3.515  -9.318
  116    HB2  ALA  15          2HB       ALA  15   3.156  -5.268  -9.166
  117    HB3  ALA  15          3HB       ALA  15   3.967  -4.448 -10.499
  118    H    PHE  16           H        PHE  16   4.314  -1.866  -7.904
  119    HA   PHE  16           HA       PHE  16   5.753  -0.361  -9.804
  120    HB2  PHE  16          2HB       PHE  16   3.809   0.473  -8.468
  121    HB3  PHE  16          1HB       PHE  16   4.864   0.536  -7.056
  122    HD1  PHE  16          1HD       PHE  16   4.693   1.703 -10.615
  123    HD2  PHE  16          2HD       PHE  16   6.098   2.482  -6.630
  124    HE1  PHE  16          1HE       PHE  16   5.533   3.920 -11.344
  125    HE2  PHE  16          2HE       PHE  16   6.936   4.699  -7.359
  126    HZ   PHE  16           HZ       PHE  16   6.654   5.417  -9.716
  127    H    LYS  17           H        LYS  17   6.554  -1.468  -6.550
  128    HA   LYS  17           HA       LYS  17   8.895   0.034  -6.158
  129    HB2  LYS  17          2HB       LYS  17   7.778  -1.243  -4.368
  130    HB3  LYS  17          1HB       LYS  17   8.255  -2.749  -5.152
  131    HG2  LYS  17          2HG       LYS  17  10.560  -2.360  -4.756
  132    HG3  LYS  17          1HG       LYS  17  10.293  -0.658  -4.379
  133    HD2  LYS  17          2HD       LYS  17   8.929  -2.728  -2.688
  134    HD3  LYS  17          1HD       LYS  17  10.649  -2.432  -2.434
  135    HE2  LYS  17          2HE       LYS  17   8.479  -0.312  -2.375
  136    HE3  LYS  17          1HE       LYS  17   9.274  -1.003  -0.960
  137    HZ1  LYS  17          1HZ       LYS  17  11.028   0.305  -1.248
  138    HZ2  LYS  17          2HZ       LYS  17  10.112   1.171  -2.387
  139    HZ3  LYS  17          3HZ       LYS  17  11.151  -0.072  -2.898
  140    HN1  NH2  17          1H        LYS  17   8.634  -3.358  -7.381
  141    HN2  NH2  17          2H        LYS  17  10.129  -3.319  -8.202
  Start of MODEL   10
    1    H1   PHE   1          1HT       PHE   1  -8.829   4.944  13.396
    2    H2   PHE   1          2HT       PHE   1  -9.645   5.748  12.143
    3    H3   PHE   1          3HT       PHE   1  -9.440   6.505  13.649
    4    HA   PHE   1           HA       PHE   1  -7.899   7.410  12.031
    5    HB2  PHE   1          2HB       PHE   1  -6.273   5.683  13.884
    6    HB3  PHE   1          1HB       PHE   1  -6.035   7.376  13.451
    7    HD1  PHE   1          1HD       PHE   1  -7.894   9.048  14.176
    8    HD2  PHE   1          2HD       PHE   1  -7.407   5.128  15.866
    9    HE1  PHE   1          1HE       PHE   1  -9.196   9.743  16.169
   10    HE2  PHE   1          2HE       PHE   1  -8.709   5.825  17.858
   11    HZ   PHE   1           HZ       PHE   1  -9.604   8.132  18.009
   12    H    PHE   2           H        PHE   2  -7.653   6.723   9.961
   13    HA   PHE   2           HA       PHE   2  -7.269   4.224   8.946
   14    HB2  PHE   2          2HB       PHE   2  -5.618   6.408   7.753
   15    HB3  PHE   2          1HB       PHE   2  -6.689   5.251   6.970
   16    HD1  PHE   2          1HD       PHE   2  -6.448   8.498   7.012
   17    HD2  PHE   2          2HD       PHE   2  -9.150   5.574   8.623
   18    HE1  PHE   2          1HE       PHE   2  -8.270  10.181   7.008
   19    HE2  PHE   2          2HE       PHE   2 -10.973   7.256   8.620
   20    HZ   PHE   2           HZ       PHE   2 -10.532   9.560   7.812
   21    H    SER   3           H        SER   3  -5.965   2.813  10.034
   22    HA   SER   3           HA       SER   3  -3.395   3.426  11.053
   23    HB2  SER   3          2HB       SER   3  -4.397   0.698  10.223
   24    HB3  SER   3          1HB       SER   3  -3.152   1.067  11.421
   25    HG   SER   3           HG       SER   3  -5.429   0.625  12.142
   26    H    LEU   4           H        LEU   4  -1.722   1.439  10.151
   27    HA   LEU   4           HA       LEU   4  -0.425   2.581   7.986
   28    HB2  LEU   4          2HB       LEU   4  -0.403  -0.317   8.863
   29    HB3  LEU   4          1HB       LEU   4   0.780   0.425   7.786
   30    HG   LEU   4           HG       LEU   4   0.237   1.651  10.483
   31   HD11  LEU   4          1HD1      LEU   4   1.943  -0.771   9.871
   32   HD12  LEU   4          2HD1      LEU   4   0.703  -0.601  11.114
   33   HD13  LEU   4          3HD1      LEU   4   2.235   0.258  11.275
   34   HD21  LEU   4          1HD2      LEU   4   2.655   2.280  10.205
   35   HD22  LEU   4          2HD2      LEU   4   1.622   2.921   8.931
   36   HD23  LEU   4          3HD2      LEU   4   2.632   1.510   8.619
   37    H    ILE   5           H        ILE   5  -0.281   2.059   5.773
   38    HA   ILE   5           HA       ILE   5  -2.646   1.649   4.424
   39    HB   ILE   5           HB       ILE   5  -1.347   2.409   2.840
   40   HG12  ILE   5          2HG1      ILE   5  -1.294  -0.004   2.101
   41   HG13  ILE   5          1HG1      ILE   5   0.086   0.945   1.549
   42   HG21  ILE   5          1HG2      ILE   5   0.213   3.195   4.494
   43   HG22  ILE   5          2HG2      ILE   5   1.136   2.567   3.130
   44   HG23  ILE   5          3HG2      ILE   5   0.971   1.605   4.598
   45   HD11  ILE   5          1HD1      ILE   5   1.508  -0.440   2.602
   46   HD12  ILE   5          2HD1      ILE   5   0.140  -1.456   3.056
   47   HD13  ILE   5          3HD1      ILE   5   0.687  -0.180   4.141
   48    HA   PRO   6           HA       PRO   6  -3.337  -2.612   4.457
   49    HB2  PRO   6          2HB       PRO   6  -5.270  -2.744   2.638
   50    HB3  PRO   6          1HB       PRO   6  -5.513  -1.815   4.140
   51    HG2  PRO   6          2HG       PRO   6  -4.716  -0.860   1.446
   52    HG3  PRO   6          1HG       PRO   6  -5.960  -0.202   2.522
   53    HD2  PRO   6          2HD       PRO   6  -3.421   0.837   2.321
   54    HD3  PRO   6          1HD       PRO   6  -4.390   0.942   3.807
   55    H    SER   7           H        SER   7  -3.209  -4.505   3.053
   56    HA   SER   7           HA       SER   7  -0.965  -4.553   1.412
   57    HB2  SER   7          2HB       SER   7  -1.704  -6.667   2.116
   58    HB3  SER   7          1HB       SER   7  -3.380  -6.337   1.659
   59    HG   SER   7           HG       SER   7  -2.652  -7.562   0.029
   60    H    LEU   8           H        LEU   8  -3.971  -3.093   0.904
   61    HA   LEU   8           HA       LEU   8  -4.194  -3.517  -1.936
   62    HB2  LEU   8          2HB       LEU   8  -5.948  -2.675  -0.086
   63    HB3  LEU   8          1HB       LEU   8  -5.416  -1.102  -0.695
   64    HG   LEU   8           HG       LEU   8  -5.792  -2.224  -3.059
   65   HD11  LEU   8          1HD1      LEU   8  -7.826  -3.742  -1.414
   66   HD12  LEU   8          2HD1      LEU   8  -6.293  -4.461  -1.903
   67   HD13  LEU   8          3HD1      LEU   8  -7.450  -3.935  -3.125
   68   HD21  LEU   8          1HD2      LEU   8  -8.257  -1.532  -2.876
   69   HD22  LEU   8          2HD2      LEU   8  -7.067  -0.308  -2.429
   70   HD23  LEU   8          3HD2      LEU   8  -7.926  -1.201  -1.174
   71    H    VAL   9           H        VAL   9  -3.345  -0.581  -0.062
   72    HA   VAL   9           HA       VAL   9  -2.378   0.770  -2.401
   73    HB   VAL   9           HB       VAL   9  -1.946   1.444   0.517
   74   HG11  VAL   9          1HG1      VAL   9  -1.655   3.756  -0.443
   75   HG12  VAL   9          2HG1      VAL   9  -1.639   3.026  -2.048
   76   HG13  VAL   9          3HG1      VAL   9  -0.373   2.628  -0.885
   77   HG21  VAL   9          1HG2      VAL   9  -4.302   1.400   0.128
   78   HG22  VAL   9          2HG2      VAL   9  -4.122   2.129  -1.468
   79   HG23  VAL   9          3HG2      VAL   9  -3.831   3.094  -0.020
   80    H    GLY  10           H        GLY  10  -0.903  -1.059   0.221
   81    HA2  GLY  10          2HA       GLY  10   1.794  -0.410  -0.442
   82    HA3  GLY  10          1HA       GLY  10   1.270  -1.726   0.602
   83    H    GLY  11           H        GLY  11  -0.498  -2.813  -1.516
   84    HA2  GLY  11          2HA       GLY  11   1.259  -4.703  -2.632
   85    HA3  GLY  11          1HA       GLY  11  -0.402  -4.432  -3.143
   86    H    LEU  12           H        LEU  12  -0.114  -1.721  -3.992
   87    HA   LEU  12           HA       LEU  12   0.685  -2.094  -6.649
   88    HB2  LEU  12          2HB       LEU  12   0.191   0.165  -6.995
   89    HB3  LEU  12          1HB       LEU  12  -0.814  -0.255  -5.604
   90    HG   LEU  12           HG       LEU  12   1.380   0.516  -4.266
   91   HD11  LEU  12          1HD1      LEU  12   2.781   1.978  -5.346
   92   HD12  LEU  12          2HD1      LEU  12   1.507   2.593  -6.397
   93   HD13  LEU  12          3HD1      LEU  12   2.288   1.058  -6.766
   94   HD21  LEU  12          1HD2      LEU  12  -0.582   2.488  -5.479
   95   HD22  LEU  12          2HD2      LEU  12   0.319   2.696  -3.978
   96   HD23  LEU  12          3HD2      LEU  12  -0.931   1.459  -4.091
   97    H    ILE  13           H        ILE  13   2.544  -1.202  -3.834
   98    HA   ILE  13           HA       ILE  13   4.774  -0.079  -5.206
   99    HB   ILE  13           HB       ILE  13   4.575  -1.388  -2.483
  100   HG12  ILE  13          2HG1      ILE  13   4.788   1.540  -3.246
  101   HG13  ILE  13          1HG1      ILE  13   3.247   0.728  -2.935
  102   HG21  ILE  13          1HG2      ILE  13   6.816   0.108  -3.860
  103   HG22  ILE  13          2HG2      ILE  13   6.875  -1.494  -3.123
  104   HG23  ILE  13          3HG2      ILE  13   6.727  -0.060  -2.107
  105   HD11  ILE  13          1HD1      ILE  13   5.550   1.082  -0.997
  106   HD12  ILE  13          2HD1      ILE  13   4.154   0.053  -0.679
  107   HD13  ILE  13          3HD1      ILE  13   3.941   1.792  -0.879
  108    H    SER  14           H        SER  14   4.005  -3.349  -4.067
  109    HA   SER  14           HA       SER  14   6.491  -4.493  -4.900
  110    HB2  SER  14          2HB       SER  14   5.188  -5.588  -3.175
  111    HB3  SER  14          1HB       SER  14   3.810  -5.754  -4.271
  112    HG   SER  14           HG       SER  14   6.010  -6.750  -5.428
  113    H    ALA  15           H        ALA  15   3.289  -4.161  -6.362
  114    HA   ALA  15           HA       ALA  15   3.667  -5.830  -8.587
  115    HB1  ALA  15          1HB       ALA  15   1.958  -3.385  -8.141
  116    HB2  ALA  15          2HB       ALA  15   1.459  -5.076  -8.165
  117    HB3  ALA  15          3HB       ALA  15   1.938  -4.276  -9.663
  118    H    PHE  16           H        PHE  16   4.193  -2.318  -8.255
  119    HA   PHE  16           HA       PHE  16   5.191  -1.930 -10.869
  120    HB2  PHE  16          2HB       PHE  16   4.360  -0.125  -9.329
  121    HB3  PHE  16          1HB       PHE  16   5.862  -0.294  -8.418
  122    HD1  PHE  16          1HD       PHE  16   7.900   0.657  -9.203
  123    HD2  PHE  16          2HD       PHE  16   4.462   0.504 -11.774
  124    HE1  PHE  16          1HE       PHE  16   9.058   2.119 -10.839
  125    HE2  PHE  16          2HE       PHE  16   5.618   1.965 -13.409
  126    HZ   PHE  16           HZ       PHE  16   7.916   2.774 -12.942
  127    H    LYS  17           H        LYS  17   6.689  -2.899  -7.853
  128    HA   LYS  17           HA       LYS  17   9.384  -2.476  -8.495
  129    HB2  LYS  17          2HB       LYS  17   8.369  -3.177  -6.250
  130    HB3  LYS  17          1HB       LYS  17   8.377  -4.821  -6.886
  131    HG2  LYS  17          2HG       LYS  17  10.457  -4.775  -5.857
  132    HG3  LYS  17          1HG       LYS  17  10.898  -4.236  -7.478
  133    HD2  LYS  17          2HD       LYS  17  10.788  -1.894  -6.758
  134    HD3  LYS  17          1HD       LYS  17  10.266  -2.395  -5.150
  135    HE2  LYS  17          2HE       LYS  17  12.412  -3.729  -4.977
  136    HE3  LYS  17          1HE       LYS  17  12.937  -2.943  -6.466
  137    HZ1  LYS  17          1HZ       LYS  17  13.566  -1.906  -4.212
  138    HZ2  LYS  17          2HZ       LYS  17  11.969  -1.329  -4.202
  139    HZ3  LYS  17          3HZ       LYS  17  13.027  -0.890  -5.458
  140    HN1  NH2  17          1H        LYS  17   7.278  -5.276  -9.251
  141    HN2  NH2  17          2H        LYS  17   8.387  -6.010 -10.320